For BMRB entry 19687: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 46.921 -1.258 RESID 6 (Q): N 117.952 117.952 118.878 -0.926 RESID 6 (Q): HA 4.199 4.199 4.233 -0.034 RESID 6 (Q): CA 55.767 55.767 55.592 0.175 RESID 6 (Q): CB 30.183 30.183 29.516 0.667 RESID 6 (Q): H 8.143 8.143 8.215 -0.072 RESID 7 (E): N 120.150 120.150 118.806 1.344 RESID 7 (E): HA 4.090 4.090 4.474 -0.384 RESID 7 (E): CA 57.080 57.080 54.249 2.831 RESID 7 (E): CB 30.461 30.461 30.942 -0.481 RESID 7 (E): H 8.468 8.468 7.559 0.909 RESID 8 (E): N 117.498 117.498 121.287 -3.789 RESID 8 (E): HA 4.440 4.440 4.008 0.432 RESID 8 (E): CA 55.256 55.256 59.510 -4.254 RESID 8 (E): CB 33.805 33.805 29.521 4.284 RESID 8 (E): H 7.997 7.997 8.801 -0.804 RESID 9 (F): N 121.043 121.043 115.835 5.208 RESID 9 (F): H 8.459 8.459 8.093 0.366 RESID 10 (A): N 120.252 120.252 120.440 -0.188 RESID 10 (A): HA 4.602 4.602 4.088 0.514 RESID 10 (A): CA 51.150 51.150 52.290 -1.140 RESID 10 (A): CB 21.300 21.300 17.756 3.544 RESID 10 (A): H 7.566 7.566 7.650 -0.084 RESID 11 (V): N 119.476 119.476 116.794 2.682 RESID 11 (V): HA 4.234 4.234 4.831 -0.597 RESID 11 (V): CA 61.953 61.953 59.746 2.207 RESID 11 (V): CB 35.067 35.067 33.203 1.864 RESID 11 (V): H 8.440 8.440 7.936 0.504 RESID 12 (E): N 126.837 126.837 125.450 1.387 RESID 12 (E): HA 4.548 4.548 4.783 -0.235 RESID 12 (E): CA 55.013 55.013 54.991 0.022 RESID 12 (E): CB 33.523 33.523 32.776 0.747 RESID 12 (E): H 8.787 8.787 9.108 -0.321 RESID 13 (I): N 124.712 124.712 125.997 -1.285 RESID 13 (I): HA 4.508 4.508 4.123 0.385 RESID 13 (I): CA 60.600 60.600 61.721 -1.121 RESID 13 (I): CB 39.900 39.900 39.010 0.890 RESID 13 (I): H 8.753 8.753 8.642 0.111 RESID 14 (S): N 121.782 121.782 122.261 -0.479 RESID 14 (S): HA 4.607 4.607 5.068 -0.461 RESID 14 (S): CA 56.398 56.398 57.196 -0.798 RESID 14 (S): CB 63.918 63.918 64.044 -0.126 RESID 14 (S): H 8.475 8.475 8.680 -0.205 RESID 15 (G): CA 47.494 47.494 47.394 0.100 RESID 16 (T): N 114.515 114.515 118.228 -3.713 RESID 16 (T): HA 4.197 4.197 4.575 -0.378 RESID 16 (T): CA 61.600 61.600 61.154 0.446 RESID 16 (T): CB 68.800 68.800 68.829 -0.029 RESID 16 (T): H 8.636 8.636 8.110 0.526 RESID 17 (T): N 118.332 118.332 118.678 -0.346 RESID 17 (T): HA 5.004 5.004 4.994 0.010 RESID 17 (T): CA 62.095 62.095 62.565 -0.470 RESID 17 (T): CB 70.105 70.105 72.373 -2.268 RESID 17 (T): H 8.353 8.353 8.031 0.322 RESID 18 (V): N 127.794 127.794 127.559 0.235 RESID 18 (V): HA 4.580 4.580 4.932 -0.352 RESID 18 (V): CA 61.299 61.299 59.435 1.863 RESID 18 (V): CB 34.365 34.365 35.844 -1.479 RESID 18 (V): H 8.843 8.843 8.601 0.242 RESID 19 (T): N 121.651 121.651 125.274 -3.623 RESID 19 (T): CA 62.635 62.635 60.867 1.768 RESID 19 (T): CB 69.854 69.854 70.922 -1.068 RESID 19 (T): H 8.953 8.953 9.007 -0.054 RESID 20 (I): N 106.781 106.781 123.612 -16.831 RESID 20 (I): HA 4.063 4.063 4.510 -0.447 RESID 20 (I): CA 60.315 60.315 60.272 0.043 RESID 20 (I): CB 41.200 41.200 42.072 -0.872 RESID 20 (I): H 9.426 9.426 8.709 0.717 RESID 21 (T): N 121.256 121.256 121.034 0.222 RESID 21 (T): HA 5.160 5.160 4.779 0.381 RESID 21 (T): CA 62.116 62.116 62.266 -0.149 RESID 21 (T): CB 70.105 70.105 70.511 -0.406 RESID 21 (T): H 9.245 9.245 8.467 0.778 RESID 22 (C): N 123.311 123.311 125.490 -2.179 RESID 22 (C): HA 2.721 2.721 4.372 -1.651 RESID 22 (C): CA 53.933 53.933 54.891 -0.958 RESID 22 (C): CB 41.093 41.093 27.518 13.575 RESID 22 (C): H 8.930 8.930 8.171 0.758 RESID 23 (P): HA 3.670 3.670 4.352 -0.682 RESID 23 (P): CA 64.466 64.466 63.282 1.184 RESID 23 (P): CB 31.647 31.647 31.636 0.011 RESID 24 (S): N 107.893 107.893 113.400 -5.507 RESID 24 (S): HA 4.289 4.289 4.279 0.010 RESID 24 (S): CA 58.121 58.121 60.565 -2.444 RESID 24 (S): CB 65.762 65.762 63.607 2.155 RESID 24 (S): H 6.307 6.307 7.743 -1.436 RESID 25 (S): N 113.836 113.836 113.114 0.722 RESID 25 (S): HA 4.469 4.469 4.461 0.008 RESID 25 (S): CA 57.103 57.103 59.129 -2.026 RESID 25 (S): CB 65.185 65.185 63.566 1.619 RESID 25 (S): H 8.121 8.121 7.297 0.824 RESID 26 (G): N 107.245 107.245 110.676 -3.431 RESID 26 (G): CA 45.276 45.276 45.282 -0.006 RESID 26 (G): H 8.194 8.194 8.261 -0.067 RESID 27 (D): N 116.002 116.002 119.547 -3.545 RESID 27 (D): HA 4.469 4.469 4.674 -0.205 RESID 27 (D): CA 55.223 55.223 55.306 -0.083 RESID 27 (D): CB 41.908 41.908 42.520 -0.612 RESID 27 (D): H 8.186 8.186 8.447 -0.261 RESID 28 (D): N 117.805 117.805 119.032 -1.227 RESID 28 (D): HA 4.505 4.505 4.688 -0.183 RESID 28 (D): CA 53.814 53.814 53.448 0.366 RESID 28 (D): CB 40.890 40.890 40.663 0.227 RESID 28 (D): H 8.319 8.319 8.054 0.265 RESID 29 (I): N 120.506 120.506 121.141 -0.635 RESID 29 (I): HA 4.190 4.190 4.088 0.102 RESID 29 (I): CA 61.156 61.156 61.253 -0.097 RESID 29 (I): CB 38.367 38.367 38.496 -0.129 RESID 29 (I): H 7.913 7.913 8.200 -0.287 RESID 30 (K): N 125.490 125.490 127.092 -1.602 RESID 30 (K): HA 4.766 4.766 4.611 0.155 RESID 30 (K): CA 54.753 54.753 54.747 0.006 RESID 30 (K): CB 35.485 35.485 33.671 1.814 RESID 30 (K): H 8.177 8.177 8.236 -0.059 RESID 31 (W): N 121.968 121.968 125.514 -3.546 RESID 31 (W): HA 5.298 5.298 4.979 0.319 RESID 31 (W): CA 57.573 57.573 56.907 0.666 RESID 31 (W): CB 34.076 34.076 30.963 3.113 RESID 31 (W): H 8.752 8.752 8.798 -0.046 RESID 32 (K): N 118.343 118.343 118.204 0.139 RESID 32 (K): HA 4.223 4.223 4.631 -0.408 RESID 32 (K): CA 54.597 54.597 56.618 -2.021 RESID 32 (K): CB 35.485 35.485 30.960 4.525 RESID 32 (K): H 8.876 8.876 8.610 0.266 RESID 33 (P): HA 4.297 4.297 4.237 0.060 RESID 33 (P): CA 64.292 64.292 64.978 -0.686 RESID 33 (P): CB 35.492 35.492 31.930 3.562 RESID 34 (D): N 119.044 119.044 112.513 6.531 RESID 34 (D): HA 5.342 5.342 5.039 0.303 RESID 34 (D): CA 50.951 50.951 52.894 -1.943 RESID 34 (D): CB 42.122 42.122 42.429 -0.307 RESID 34 (D): H 8.039 8.039 8.130 -0.091 RESID 35 (P): HA 4.334 4.334 4.443 -0.109 RESID 35 (P): CA 65.137 65.137 64.525 0.612 RESID 35 (P): CB 32.892 32.892 32.101 0.791 RESID 36 (A): N 117.764 117.764 121.078 -3.314 RESID 36 (A): HA 4.127 4.127 4.116 0.011 RESID 36 (A): CA 54.475 54.475 54.096 0.379 RESID 36 (A): CB 18.915 18.915 18.876 0.039 RESID 36 (A): H 8.126 8.126 8.087 0.039 RESID 37 (L): N 115.927 115.927 112.671 3.256 RESID 37 (L): HA 3.920 3.920 4.549 -0.629 RESID 37 (L): CA 55.427 55.427 53.090 2.337 RESID 37 (L): CB 38.577 38.577 41.285 -2.708 RESID 37 (L): H 7.576 7.576 7.087 0.489 RESID 38 (G): N 127.283 127.283 107.521 19.762 RESID 38 (G): CA 45.399 45.399 44.163 1.236 RESID 38 (G): H 7.341 7.341 7.392 -0.051 RESID 39 (D): N 122.925 122.925 122.929 -0.004 RESID 39 (D): HA 4.559 4.559 4.753 -0.194 RESID 39 (D): CA 53.733 53.733 52.769 0.964 RESID 39 (D): CB 42.088 42.088 44.386 -2.298 RESID 39 (D): H 9.095 9.095 8.296 0.799 RESID 40 (N): N 122.444 122.444 118.622 3.822 RESID 40 (N): HA 4.325 4.325 4.643 -0.318 RESID 40 (N): CA 56.339 56.339 54.651 1.688 RESID 40 (N): CB 38.437 38.437 38.624 -0.187 RESID 40 (N): H 9.267 9.267 8.589 0.678 RESID 41 (N): N 119.328 119.328 117.350 1.978 RESID 41 (N): HA 4.434 4.434 4.275 0.159 RESID 41 (N): CA 55.053 55.053 54.758 0.295 RESID 41 (N): CB 37.768 37.768 38.543 -0.775 RESID 41 (N): H 8.661 8.661 8.906 -0.245 RESID 42 (K): N 119.592 119.592 116.460 3.132 RESID 42 (K): HA 5.586 5.586 5.277 0.309 RESID 42 (K): CA 54.984 54.984 55.687 -0.703 RESID 42 (K): CB 36.822 36.822 36.645 0.177 RESID 42 (K): H 8.195 8.195 7.736 0.459 RESID 43 (Y): N 123.577 123.577 121.954 1.623 RESID 43 (Y): HA 3.775 3.775 4.270 -0.495 RESID 43 (Y): CA 57.373 57.373 56.224 1.149 RESID 43 (Y): CB 40.262 40.262 40.209 0.053 RESID 43 (Y): H 8.661 8.661 9.032 -0.371 RESID 44 (I): N 124.735 124.735 128.240 -3.505 RESID 44 (I): HA 4.559 4.559 4.000 0.559 RESID 44 (I): CA 61.213 61.213 59.595 1.618 RESID 44 (I): CB 40.192 40.192 36.366 3.826 RESID 44 (I): H 7.239 7.239 8.176 -0.937 RESID 45 (I): N 126.245 126.245 127.737 -1.492 RESID 45 (I): HA 3.874 3.874 4.002 -0.128 RESID 45 (I): CA 60.552 60.552 60.986 -0.434 RESID 45 (I): CB 39.520 39.520 38.218 1.302 RESID 45 (I): H 8.984 8.984 8.825 0.160 RESID 46 (Q): N 122.581 122.581 124.584 -2.003 RESID 46 (Q): HA 4.199 4.199 4.543 -0.344 RESID 46 (Q): CA 56.207 56.207 55.013 1.194 RESID 46 (Q): CB 30.136 30.136 32.643 -2.507 RESID 46 (Q): H 8.356 8.356 8.368 -0.012 RESID 47 (N): N 116.902 116.902 118.559 -1.657 RESID 47 (N): HA 4.208 4.208 4.323 -0.115 RESID 47 (N): CA 53.420 53.420 54.447 -1.027 RESID 47 (N): CB 37.945 37.945 38.233 -0.288 RESID 47 (N): H 9.115 9.115 8.792 0.323 RESID 48 (H): N 117.711 117.711 119.175 -1.464 RESID 48 (H): HA 4.352 4.352 4.325 0.027 RESID 48 (H): CA 57.673 57.673 57.553 0.120 RESID 48 (H): CB 32.048 32.048 30.688 1.360 RESID 48 (H): H 8.727 8.727 8.403 0.324 RESID 49 (D): N 124.049 124.049 121.020 3.029 RESID 49 (D): HA 4.199 4.199 4.624 -0.425 RESID 49 (D): CA 53.810 53.810 53.084 0.726 RESID 49 (D): CB 41.232 41.232 43.255 -2.023 RESID 49 (D): H 7.339 7.339 7.562 -0.223 RESID 50 (S): N 100.425 100.425 120.159 -19.734 RESID 50 (S): HA 4.100 4.100 4.359 -0.259 RESID 50 (S): CA 54.542 54.542 59.330 -4.788 RESID 50 (S): CB 61.489 61.489 61.859 -0.370 RESID 50 (S): H 5.420 5.420 8.588 -3.168 RESID 51 (S): N 115.785 115.785 122.395 -6.610 RESID 51 (S): HA 4.619 4.619 4.861 -0.242 RESID 51 (S): CA 57.320 57.320 57.053 0.267 RESID 51 (S): CB 63.171 63.171 63.694 -0.522 RESID 51 (S): H 7.543 7.543 8.000 -0.457 RESID 52 (P): HA 4.443 4.443 4.871 -0.428 RESID 52 (P): CA 63.741 63.741 62.068 1.673 RESID 52 (P): CB 32.821 32.821 33.199 -0.378 RESID 53 (L): N 120.506 120.506 112.221 8.285 RESID 53 (L): HA 4.525 4.525 4.436 0.089 RESID 53 (L): CA 54.700 54.700 54.945 -0.245 RESID 53 (L): CB 46.300 46.300 43.975 2.325 RESID 53 (L): H 8.243 8.243 7.523 0.720 RESID 54 (T): N 116.375 116.375 118.760 -2.385 RESID 54 (T): HA 5.307 5.307 4.242 1.065 RESID 54 (T): CA 61.956 61.956 62.937 -0.981 RESID 54 (T): CB 70.170 70.170 69.243 0.927 RESID 54 (T): H 7.839 7.839 8.513 -0.674 RESID 55 (V): N 123.311 123.311 128.496 -5.185 RESID 55 (V): HA 4.766 4.766 4.356 0.410 RESID 55 (V): CA 59.677 59.677 60.237 -0.560 RESID 55 (V): CB 35.987 35.987 34.254 1.733 RESID 55 (V): H 8.941 8.941 8.264 0.677 RESID 56 (S): N 115.664 115.664 123.657 -7.993 RESID 56 (S): HA 5.811 5.811 4.949 0.862 RESID 56 (S): CA 56.606 56.606 57.117 -0.511 RESID 56 (S): CB 67.712 67.712 64.619 3.093 RESID 56 (S): H 8.748 8.748 8.520 0.228 RESID 57 (C): N 113.093 113.093 124.290 -11.197 RESID 57 (C): HA 4.956 4.956 4.389 0.567 RESID 57 (C): CA 53.136 53.136 57.785 -4.649 RESID 57 (C): CB 48.859 48.859 30.966 17.893 RESID 57 (C): H 8.766 8.766 9.139 -0.373 RESID 58 (T): N 115.221 115.221 123.334 -8.113 RESID 58 (T): HA 4.829 4.829 4.937 -0.108 RESID 58 (T): CA 61.394 61.394 62.125 -0.731 RESID 58 (T): CB 70.872 70.872 70.130 0.742 RESID 58 (T): H 8.440 8.440 8.023 0.417 RESID 59 (A): N 128.540 128.540 129.267 -0.727 RESID 59 (A): HA 4.442 4.442 4.729 -0.287 RESID 59 (A): CA 50.661 50.661 50.279 0.382 RESID 59 (A): CB 21.230 21.230 19.505 1.725 RESID 59 (A): H 8.489 8.489 8.034 0.455 RESID 60 (G): N 114.199 114.199 113.367 0.832 RESID 60 (G): CA 47.668 47.668 47.109 0.559 RESID 60 (G): H 9.072 9.072 8.680 0.392 RESID 61 (D): N 122.847 122.847 125.905 -3.058 RESID 61 (D): HA 4.352 4.352 4.907 -0.555 RESID 61 (D): CA 54.605 54.605 53.393 1.212 RESID 61 (D): CB 41.278 41.278 41.361 -0.083 RESID 61 (D): H 8.553 8.553 8.509 0.044 RESID 62 (Q): N 117.800 117.800 118.341 -0.541 RESID 62 (Q): HA 4.190 4.190 4.609 -0.419 RESID 62 (Q): CA 55.357 55.357 54.973 0.384 RESID 62 (Q): CB 31.276 31.276 32.886 -1.610 RESID 62 (Q): H 7.703 7.703 7.476 0.227 RESID 63 (E): N 123.165 123.165 121.446 1.719 RESID 63 (E): HA 4.640 4.640 5.343 -0.703 RESID 63 (E): CA 55.465 55.465 55.642 -0.177 RESID 63 (E): CB 32.603 32.603 33.322 -0.719 RESID 63 (E): H 8.143 8.143 8.710 -0.567 RESID 64 (H): N 125.182 125.182 124.514 0.668 RESID 64 (H): HA 4.764 4.764 4.944 -0.180 RESID 64 (H): CA 55.277 55.277 55.672 -0.395 RESID 64 (H): CB 33.100 33.100 33.849 -0.749 RESID 64 (H): H 8.925 8.925 8.878 0.047 RESID 65 (T): N 120.044 120.044 115.435 4.609 RESID 65 (T): HA 4.996 4.996 5.490 -0.494 RESID 65 (T): CA 63.303 63.303 59.793 3.510 RESID 65 (T): CB 71.145 71.145 71.943 -0.798 RESID 65 (T): H 9.376 9.376 9.178 0.198 RESID 66 (M): N 126.414 126.414 121.650 4.764 RESID 66 (M): HA 5.512 5.512 4.770 0.742 RESID 66 (M): CA 52.610 52.610 55.538 -2.928 RESID 66 (M): CB 36.065 36.065 36.827 -0.762 RESID 66 (M): H 9.422 9.422 8.761 0.661 RESID 67 (Y): N 124.879 124.879 125.947 -1.068 RESID 67 (Y): HA 4.807 4.807 4.825 -0.018 RESID 67 (Y): CA 57.601 57.601 59.664 -2.063 RESID 67 (Y): CB 40.700 40.700 39.357 1.343 RESID 67 (Y): H 9.023 9.023 8.241 0.782 RESID 68 (L): N 127.991 127.991 129.181 -1.190 RESID 68 (L): HA 4.783 4.783 4.802 -0.019 RESID 68 (L): CA 52.795 52.795 53.895 -1.100 RESID 68 (L): CB 44.966 44.966 43.477 1.489 RESID 68 (L): H 8.714 8.714 9.070 -0.356 RESID 69 (N): N 125.992 125.992 124.418 1.574 RESID 69 (N): HA 4.458 4.458 5.712 -1.254 RESID 69 (N): CA 51.307 51.307 51.972 -0.665 RESID 69 (N): CB 37.896 37.896 39.972 -2.076 RESID 69 (N): H 8.369 8.369 8.552 -0.183 RESID 70 (A): N 122.336 122.336 124.207 -1.871 RESID 70 (A): HA 4.712 4.712 4.733 -0.021 RESID 70 (A): CA 50.121 50.121 52.158 -2.037 RESID 70 (A): CB 21.166 21.166 21.760 -0.594 RESID 70 (A): H 8.581 8.581 8.289 0.292 RESID 71 (K): N 120.661 120.661 120.073 0.588 RESID 71 (K): HA 4.307 4.307 4.663 -0.356 RESID 71 (K): CA 54.956 54.956 55.171 -0.215 RESID 71 (K): CB 32.867 32.867 34.639 -1.772 RESID 71 (K): H 8.558 8.558 8.451 0.107 RESID 72 (V): N 114.526 114.526 120.264 -5.738 RESID 72 (V): HA 4.379 4.379 4.247 0.132 RESID 72 (V): CA 59.763 59.763 61.388 -1.625 RESID 72 (V): CB 34.225 34.225 32.742 1.482 RESID 72 (V): H 8.384 8.384 8.307 0.077 RESID 73 (G): N 107.198 107.198 114.514 -7.316 RESID 73 (G): CA 45.354 45.354 45.098 0.256 RESID 73 (G): H 8.036 8.036 8.499 -0.463 RESID 74 (S): N 113.743 113.743 118.302 -4.559 RESID 74 (S): CA 58.043 58.043 56.769 1.274 RESID 74 (S): CB 64.622 64.622 63.243 1.379 RESID 74 (S): H 8.292 8.292 8.402 -0.110 RESID 75 (A): HA 4.145 4.145 4.636 -0.491 RESID 75 (A): CA 53.630 53.630 52.450 1.180 RESID 75 (A): CB 19.565 19.565 19.806 -0.241 RESID 76 (D): N 117.216 117.216 118.808 -1.592 RESID 76 (D): HA 4.400 4.400 4.962 -0.562 RESID 76 (D): CA 55.110 55.110 53.393 1.717 RESID 76 (D): CB 41.466 41.466 44.501 -3.035 RESID 76 (D): H 8.189 8.189 8.100 0.089 RESID 77 (D): HA 4.101 4.101 5.060 -0.959 RESID 77 (D): CA 53.040 53.040 53.788 -0.749 RESID 82 (A): HA 4.073 4.073 4.703 -0.630 RESID 82 (A): CA 53.462 53.462 51.694 1.768 RESID 82 (A): CB 19.492 19.492 18.712 0.780 RESID 83 (A): N 120.555 120.555 124.808 -4.253 RESID 83 (A): HA 4.922 4.922 4.473 0.449 RESID 83 (A): CA 53.158 53.158 52.213 0.945 RESID 83 (A): H 8.048 8.048 8.164 -0.116 RESID 96 (D): HA 4.101 4.101 4.656 -0.555 RESID 96 (D): CA 56.270 56.270 54.042 2.228 RESID 96 (D): CB 42.369 42.369 41.780 0.589 RESID 97 (G): N 106.760 106.760 109.525 -2.765 RESID 97 (G): CA 45.934 45.934 45.279 0.655 RESID 97 (G): H 8.313 8.313 8.155 0.158 RESID 98 (S): N 114.252 114.252 120.348 -6.096 RESID 98 (S): HA 4.281 4.281 4.649 -0.368 RESID 98 (S): CA 59.061 59.061 58.298 0.763 RESID 98 (S): CB 64.152 64.152 64.166 -0.014 RESID 98 (S): H 8.179 8.179 8.328 -0.149 RESID 99 (V): N 119.765 119.765 124.361 -4.596 RESID 99 (V): HA 3.993 3.993 4.199 -0.206 RESID 99 (V): CA 62.728 62.728 61.856 0.872 RESID 99 (V): CB 32.891 32.891 31.861 1.030 RESID 99 (V): H 7.978 7.978 8.618 -0.640 RESID 100 (A): N 126.348 126.348 126.645 -0.297 RESID 100 (A): HA 4.119 4.119 3.996 0.123 RESID 100 (A): CA 52.933 52.933 52.946 -0.013 RESID 100 (A): CB 20.172 20.172 18.474 1.698 RESID 100 (A): H 8.244 8.244 7.746 0.498 RESID 101 (K): N 118.495 118.495 117.645 0.850 RESID 101 (K): HA 4.227 4.227 4.057 0.170 RESID 101 (K): CA 56.279 56.279 56.756 -0.477 RESID 101 (K): CB 33.917 33.917 31.215 2.702 RESID 101 (K): H 8.105 8.105 8.394 -0.289 RESID 102 (L): N 123.225 123.225 120.485 2.740 RESID 102 (L): HA 4.240 4.240 4.311 -0.071 RESID 102 (L): CA 55.200 55.200 55.113 0.087 RESID 102 (L): CB 43.033 43.033 42.517 0.516 RESID 102 (L): H 8.308 8.308 7.838 0.470 RESID 103 (G): N 108.552 108.552 107.739 0.813 RESID 103 (G): CA 45.287 45.287 45.059 0.228 RESID 103 (G): H 8.286 8.286 8.775 -0.489 RESID 104 (V): N 118.898 118.898 118.228 0.670 RESID 104 (V): HA 4.386 4.386 4.136 0.250 RESID 104 (V): CA 62.978 62.978 63.212 -0.234 RESID 104 (V): CB 32.901 32.901 32.792 0.109 RESID 104 (V): H 7.845 7.845 8.184 -0.339 RESID 105 (H): HA 4.697 4.697 4.884 -0.187 RESID 105 (H): CA 55.848 55.848 55.570 0.278 RESID 105 (H): CB 32.961 32.961 29.472 3.489 RESID 106 (G): N 108.707 108.707 112.493 -3.786 RESID 106 (G): CA 45.687 45.687 45.455 0.232 RESID 106 (G): H 8.318 8.318 8.525 -0.207 RESID 107 (L): N 121.670 121.670 116.584 5.086 RESID 107 (L): HA 4.402 4.402 5.059 -0.657 RESID 107 (L): CA 55.497 55.497 54.073 1.424 RESID 107 (L): CB 43.632 43.632 45.248 -1.615 RESID 107 (L): H 8.191 8.191 7.988 0.203 RESID 108 (S): N 118.838 118.838 115.352 3.486 RESID 108 (S): HA 4.704 4.704 4.723 -0.019 RESID 108 (S): CA 57.430 57.430 58.266 -0.836 RESID 108 (S): CB 65.954 65.954 64.347 1.607 RESID 108 (S): H 8.523 8.523 8.393 0.130 RESID 109 (M): N 123.671 123.671 124.392 -0.721 RESID 109 (M): HA 5.118 5.118 4.844 0.274 RESID 109 (M): CA 55.146 55.146 54.907 0.239 RESID 109 (M): CB 35.799 35.799 35.537 0.262 RESID 109 (M): H 8.351 8.351 8.357 -0.006 RESID 110 (S): N 118.211 118.211 115.279 2.932 RESID 110 (S): HA 4.668 4.668 5.203 -0.535 RESID 110 (S): CA 57.103 57.103 56.789 0.314 RESID 110 (S): CB 66.659 66.659 66.893 -0.234 RESID 110 (S): H 9.061 9.061 8.323 0.738 RESID 111 (V): N 119.042 119.042 117.418 1.624 RESID 111 (V): HA 4.290 4.290 4.802 -0.512 RESID 111 (V): CA 61.166 61.166 59.762 1.404 RESID 111 (V): CB 33.733 33.733 33.864 -0.131 RESID 111 (V): H 7.923 7.923 8.363 -0.440 RESID 112 (K): N 126.477 126.477 125.632 0.845 RESID 112 (K): HA 4.506 4.506 4.640 -0.134 RESID 112 (K): CA 54.832 54.832 54.545 0.287 RESID 112 (K): CB 35.955 35.955 35.487 0.468 RESID 112 (K): H 9.181 9.181 9.107 0.074 RESID 113 (E): N 121.962 121.962 123.223 -1.261 RESID 113 (E): HA 5.236 5.236 4.990 0.246 RESID 113 (E): CA 54.795 54.795 55.407 -0.612 RESID 113 (E): CB 30.714 30.714 31.106 -0.392 RESID 113 (E): H 8.410 8.410 8.659 -0.249 RESID 114 (V): N 122.453 122.453 123.813 -1.360 RESID 114 (V): HA 4.160 4.160 4.559 -0.399 RESID 114 (V): CA 61.646 61.646 59.785 1.861 RESID 114 (V): CB 35.564 35.564 34.577 0.987 RESID 114 (V): H 8.744 8.744 8.305 0.439 RESID 115 (S): HA 3.884 3.884 4.205 -0.321 RESID 115 (S): CA 58.726 58.726 60.060 -1.334 RESID 115 (S): CB 62.588 62.588 62.692 -0.104 RESID 116 (G): N 126.353 126.353 112.525 13.828 RESID 116 (G): CA 45.766 45.766 45.980 -0.214 RESID 116 (G): H 8.744 8.744 8.158 0.586 RESID 117 (K): N 120.735 120.735 119.289 1.446 RESID 117 (K): HA 4.600 4.600 4.733 -0.133 RESID 117 (K): CA 55.273 55.273 54.826 0.447 RESID 117 (K): CB 36.333 36.333 36.826 -0.493 RESID 117 (K): H 7.934 7.934 8.189 -0.255 RESID 118 (V): N 117.642 117.642 116.648 0.994 RESID 118 (V): HA 4.157 4.157 5.033 -0.876 RESID 118 (V): CA 61.745 61.745 60.722 1.023 RESID 118 (V): CB 33.627 33.627 33.434 0.193 RESID 118 (V): H 7.619 7.619 7.703 -0.084 RESID 119 (F): N 121.052 121.052 125.231 -4.179 RESID 119 (F): HA 5.213 5.213 5.467 -0.254 RESID 119 (F): CA 55.468 55.468 55.515 -0.047 RESID 119 (F): CB 42.987 42.987 41.800 1.187 RESID 119 (F): H 8.860 8.860 8.532 0.328 RESID 120 (L): N 117.758 117.758 117.813 -0.055 RESID 120 (L): HA 5.102 5.102 5.121 -0.019 RESID 120 (L): CA 52.993 52.993 54.246 -1.253 RESID 120 (L): CB 44.439 44.439 46.907 -2.468 RESID 120 (L): H 8.576 8.576 8.879 -0.303 RESID 121 (Q): N 116.064 116.064 117.350 -1.286 RESID 121 (Q): HA 4.289 4.289 5.114 -0.825 RESID 121 (Q): CA 54.980 54.980 54.914 0.066 RESID 121 (Q): CB 33.042 33.042 32.216 0.826 RESID 121 (Q): H 8.481 8.481 8.175 0.306 RESID 122 (C): N 120.052 120.052 117.846 2.206 RESID 122 (C): HA 5.240 5.240 4.881 0.359 RESID 122 (C): CA 54.865 54.865 56.907 -2.042 RESID 122 (C): CB 44.500 44.500 31.511 12.989 RESID 122 (C): H 9.203 9.203 8.180 1.024 RESID 123 (Q): N 115.174 115.174 121.812 -6.638 RESID 123 (Q): HA 4.421 4.421 4.470 -0.049 RESID 123 (Q): CA 55.682 55.682 55.331 0.351 RESID 123 (Q): CB 32.613 32.613 29.895 2.718 RESID 123 (Q): H 8.106 8.106 8.501 -0.395 RESID 124 (E): N 120.534 120.534 124.856 -4.322 RESID 124 (E): HA 4.148 4.148 4.552 -0.404 RESID 124 (E): CA 55.960 55.960 55.000 0.960 RESID 124 (E): CB 32.752 32.752 31.725 1.027 RESID 124 (E): H 8.578 8.578 8.570 0.008 RESID 132 (Y): N 122.981 122.981 118.643 4.338 RESID 132 (Y): HA 4.392 4.392 4.153 0.239 RESID 132 (Y): CA 55.015 55.015 58.538 -3.523 RESID 132 (Y): H 8.286 8.286 8.989 -0.703 RESID 133 (L): N 122.894 122.894 122.812 0.082 RESID 133 (L): HA 4.608 4.608 4.554 0.054 RESID 133 (L): CA 55.155 55.155 54.358 0.797 RESID 133 (L): CB 43.071 43.071 41.144 1.927 RESID 133 (L): H 8.102 8.102 8.671 -0.569 RESID 134 (W): N 125.713 125.713 128.422 -2.709 RESID 134 (W): HA 5.518 5.518 5.330 0.188 RESID 134 (W): CA 56.406 56.406 55.449 0.957 RESID 134 (W): CB 32.329 32.329 32.327 0.002 RESID 134 (W): H 8.763 8.763 8.634 0.129 RESID 135 (K): N 118.492 118.492 128.823 -10.331 RESID 135 (K): HA 5.229 5.229 5.042 0.187 RESID 135 (K): CA 55.041 55.041 53.895 1.146 RESID 135 (K): CB 38.016 38.016 36.141 1.875 RESID 135 (K): H 9.321 9.321 9.019 0.302 RESID 136 (K): N 121.232 121.232 127.202 -5.970 RESID 136 (K): HA 4.691 4.691 4.451 0.240 RESID 136 (K): CA 55.145 55.145 56.271 -1.126 RESID 136 (K): CB 35.015 35.015 34.086 0.929 RESID 136 (K): H 8.509 8.509 7.880 0.629 RESID 137 (G): N 116.933 116.933 110.471 6.462 RESID 137 (G): CA 47.469 47.469 47.440 0.030 RESID 137 (G): H 8.641 8.641 8.510 0.131 RESID 138 (K): N 124.712 124.712 117.002 7.710 RESID 138 (K): HA 4.426 4.426 4.323 0.103 RESID 138 (K): CA 57.174 57.174 56.081 1.093 RESID 138 (K): CB 33.087 33.087 33.283 -0.196 RESID 138 (K): H 8.963 8.963 8.009 0.954 RESID 139 (E): N 120.229 120.229 119.520 0.709 RESID 139 (E): HA 4.173 4.173 4.409 -0.236 RESID 139 (E): CA 56.264 56.264 54.575 1.689 RESID 139 (E): CB 31.206 31.206 31.437 -0.231 RESID 139 (E): H 8.011 8.011 7.491 0.520 RESID 140 (E): N 123.311 123.311 125.480 -2.169 RESID 140 (E): HA 4.218 4.218 3.968 0.250 RESID 140 (E): CA 57.686 57.686 57.394 0.292 RESID 140 (E): CB 30.504 30.504 30.142 0.361 RESID 140 (E): H 8.811 8.811 8.524 0.287 RESID 141 (L): N 121.782 121.782 118.193 3.589 RESID 141 (L): HA 4.452 4.452 4.639 -0.187 RESID 141 (L): CA 55.216 55.216 53.964 1.252 RESID 141 (L): CB 43.211 43.211 43.593 -0.382 RESID 141 (L): H 9.291 9.291 8.296 0.995 RESID 142 (G): N 125.924 125.924 106.475 19.449 RESID 142 (G): CA 44.571 44.571 44.514 0.057 RESID 142 (G): H 7.060 7.060 8.394 -1.334 RESID 143 (N): N 117.181 117.181 118.912 -1.731 RESID 143 (N): HA 5.902 5.902 4.864 1.038 RESID 143 (N): CA 52.908 52.908 53.950 -1.042 RESID 143 (N): CB 40.333 40.333 38.842 1.491 RESID 143 (N): H 8.472 8.472 8.229 0.243 RESID 144 (M): N 117.970 117.970 118.973 -1.003 RESID 144 (M): HA 4.747 4.747 4.712 0.035 RESID 144 (M): CA 56.085 56.085 54.213 1.872 RESID 144 (M): CB 36.425 36.425 35.632 0.793 RESID 144 (M): H 9.270 9.270 8.259 1.011 RESID 145 (R): N 125.032 125.032 119.458 5.574 RESID 145 (R): HA 4.275 4.275 4.189 0.086 RESID 145 (R): CA 58.881 58.881 58.426 0.455 RESID 145 (R): CB 31.307 31.307 30.515 0.792 RESID 145 (R): H 9.085 9.085 8.547 0.538 RESID 146 (Q): N 112.668 112.668 115.476 -2.808 RESID 146 (Q): HA 4.904 4.904 3.862 1.042 RESID 146 (Q): CA 54.355 54.355 54.188 0.167 RESID 146 (Q): CB 31.933 31.933 31.551 0.382 RESID 146 (Q): H 7.599 7.599 7.474 0.125 RESID 147 (L): N 122.152 122.152 125.586 -3.434 RESID 147 (L): HA 4.023 4.023 4.109 -0.086 RESID 147 (L): CA 53.221 53.221 55.195 -1.974 RESID 147 (L): CB 43.702 43.702 42.431 1.271 RESID 147 (L): H 8.130 8.130 8.134 -0.004 RESID 148 (D): N 124.520 124.520 126.789 -2.269 RESID 148 (D): HA 3.921 3.921 4.461 -0.540 RESID 148 (D): CA 53.321 53.321 52.951 0.370 RESID 148 (D): CB 41.456 41.456 41.067 0.389 RESID 148 (D): H 8.008 8.008 8.154 -0.146 RESID 149 (L): N 124.941 124.941 122.367 2.574 RESID 149 (L): HA 3.913 3.913 4.553 -0.640 RESID 149 (L): CA 54.188 54.188 53.021 1.167 RESID 149 (L): CB 42.298 42.298 40.706 1.592 RESID 149 (L): H 8.790 8.790 8.014 0.776 RESID 150 (G): N 108.901 108.901 106.541 2.360 RESID 150 (G): CA 44.530 44.530 45.691 -1.161 RESID 150 (G): H 8.744 8.744 7.032 1.712 RESID 151 (A): N 118.338 118.338 120.299 -1.961 RESID 151 (A): HA 4.234 4.234 4.660 -0.426 RESID 151 (A): CA 52.370 52.370 49.305 3.065 RESID 151 (A): CB 19.150 19.150 22.050 -2.900 RESID 151 (A): H 8.167 8.167 8.042 0.125 RESID 152 (I): N 121.825 121.825 121.045 0.780 RESID 152 (I): HA 2.910 2.910 4.015 -1.105 RESID 152 (I): CA 65.565 65.565 64.695 0.870 RESID 152 (I): CB 39.588 39.588 38.763 0.825 RESID 152 (I): H 8.269 8.269 8.111 0.158 RESID 153 (Y): N 109.544 109.544 117.089 -7.545 RESID 153 (Y): HA 4.119 4.119 4.526 -0.407 RESID 153 (Y): CA 59.598 59.598 58.265 1.333 RESID 153 (Y): CB 37.358 37.358 38.543 -1.185 RESID 153 (Y): H 6.757 6.757 7.725 -0.968 RESID 154 (D): N 117.255 117.255 121.626 -4.371 RESID 154 (D): HA 4.704 4.704 4.601 0.103 RESID 154 (D): CA 54.897 54.897 51.757 3.140 RESID 154 (D): CB 40.733 40.733 39.708 1.025 RESID 154 (D): H 7.092 7.092 7.205 -0.113 RESID 155 (D): N 115.759 115.759 120.569 -4.810 RESID 155 (D): HA 4.233 4.233 4.678 -0.445 RESID 155 (D): CA 55.500 55.500 54.023 1.477 RESID 155 (D): CB 39.467 39.467 40.135 -0.668 RESID 155 (D): H 7.855 7.855 7.574 0.281 RESID 156 (P): HA 4.151 4.151 4.302 -0.151 RESID 156 (P): CA 64.485 64.485 64.571 -0.086 RESID 156 (P): CB 31.692 31.692 32.340 -0.648 RESID 157 (R): N 115.980 115.980 114.797 1.183 RESID 157 (R): HA 5.141 5.141 4.029 1.112 RESID 157 (R): CA 54.793 54.793 56.664 -1.871 RESID 157 (R): CB 34.607 34.607 28.603 6.004 RESID 157 (R): H 7.888 7.888 7.859 0.029 RESID 158 (G): N 106.901 106.901 103.343 3.558 RESID 158 (G): CA 45.611 45.611 44.269 1.343 RESID 158 (G): H 8.344 8.344 7.593 0.751 RESID 159 (T): N 116.699 116.699 119.360 -2.661 RESID 159 (T): CA 63.319 63.319 61.723 1.596 RESID 159 (T): CB 69.870 69.870 68.964 0.906 RESID 159 (T): H 8.228 8.228 8.133 0.095 RESID 160 (Y): N 123.979 123.979 124.991 -1.012 RESID 160 (Y): HA 5.354 5.354 5.138 0.216 RESID 160 (Y): CA 57.629 57.629 55.033 2.596 RESID 160 (Y): CB 43.854 43.854 41.286 2.568 RESID 160 (Y): H 8.782 8.782 7.893 0.889 RESID 161 (T): N 115.752 115.752 115.717 0.035 RESID 161 (T): HA 5.509 5.509 5.114 0.395 RESID 161 (T): CA 61.354 61.354 61.741 -0.387 RESID 161 (T): CB 73.921 73.921 70.733 3.188 RESID 161 (T): H 9.096 9.096 9.066 0.030 RESID 162 (C): N 119.476 119.476 126.546 -7.070 RESID 162 (C): HA 4.533 4.533 5.578 -1.045 RESID 162 (C): CA 52.737 52.737 56.946 -4.209 RESID 162 (C): CB 43.843 43.843 30.048 13.795 RESID 162 (C): H 8.580 8.580 9.012 -0.432 RESID 163 (Q): N 120.977 120.977 123.602 -2.625 RESID 163 (Q): HA 4.948 4.948 4.784 0.164 RESID 163 (Q): CA 55.216 55.216 55.397 -0.181 RESID 163 (Q): CB 33.242 33.242 32.713 0.529 RESID 163 (Q): H 9.218 9.218 8.379 0.839 RESID 164 (R): N 123.963 123.963 122.797 1.166 RESID 164 (R): HA 4.218 4.218 4.500 -0.282 RESID 164 (R): CA 57.103 57.103 56.175 0.928 RESID 164 (R): CB 32.737 32.737 29.452 3.285 RESID 164 (R): H 8.546 8.546 8.614 -0.068 RESID 165 (D): N 115.195 115.195 117.887 -2.692 RESID 165 (D): HA 4.669 4.669 4.830 -0.161 RESID 165 (D): CA 53.932 53.932 52.950 0.982 RESID 165 (D): CB 41.643 41.643 43.438 -1.795 RESID 165 (D): H 8.040 8.040 7.543 0.497 RESID 166 (E): N 113.922 113.922 119.165 -5.243 RESID 166 (E): HA 3.749 3.749 4.132 -0.383 RESID 166 (E): CA 59.194 59.194 57.538 1.656 RESID 166 (E): CB 29.486 29.486 29.838 -0.352 RESID 166 (E): H 8.745 8.745 8.674 0.071 RESID 167 (N): N 113.556 113.556 115.013 -1.457 RESID 167 (N): HA 4.600 4.600 4.889 -0.289 RESID 167 (N): CA 54.283 54.283 52.109 2.174 RESID 167 (N): CB 40.577 40.577 38.522 2.055 RESID 167 (N): H 8.540 8.540 7.879 0.661 RESID 168 (V): N 120.903 120.903 115.985 4.918 RESID 168 (V): HA 3.942 3.942 3.767 0.175 RESID 168 (V): CA 63.171 63.171 63.708 -0.536 RESID 168 (V): CB 32.901 32.901 31.641 1.260 RESID 168 (V): H 7.818 7.818 7.477 0.341 RESID 169 (N): N 120.789 120.789 121.638 -0.849 RESID 169 (N): HA 4.963 4.963 4.674 0.289 RESID 169 (N): CA 52.727 52.727 53.408 -0.681 RESID 169 (N): CB 42.240 42.240 40.410 1.831 RESID 169 (N): H 8.104 8.104 8.516 -0.412 RESID 170 (S): N 111.999 111.999 117.490 -5.491 RESID 170 (S): HA 4.505 4.505 4.497 0.008 RESID 170 (S): CA 59.066 59.066 59.097 -0.031 RESID 170 (S): CB 65.677 65.677 62.447 3.231 RESID 170 (S): H 8.104 8.104 8.110 -0.006 RESID 171 (T): N 121.052 121.052 123.558 -2.506 RESID 171 (T): HA 5.430 5.430 4.478 0.952 RESID 171 (T): CA 62.194 62.194 62.714 -0.520 RESID 171 (T): CB 72.220 72.220 68.734 3.486 RESID 171 (T): H 8.397 8.397 8.101 0.296 RESID 172 (L): N 130.063 130.063 129.883 0.180 RESID 172 (L): HA 4.718 4.718 4.615 0.103 RESID 172 (L): CA 54.832 54.832 53.349 1.483 RESID 172 (L): CB 48.599 48.599 42.633 5.966 RESID 172 (L): H 9.515 9.515 9.134 0.381 RESID 173 (H): CB 27.207 27.207 32.249 -5.042 RESID 176 (Y): N 130.457 130.457 120.064 10.393 RESID 176 (Y): HA 4.886 4.886 5.210 -0.324 RESID 176 (Y): CA 57.628 57.628 55.419 2.209 RESID 176 (Y): CB 40.201 40.201 40.966 -0.765 RESID 176 (Y): H 7.851 7.851 7.900 -0.049 RESID 177 (R): N 123.397 123.397 126.774 -3.377 RESID 177 (R): HA 4.211 4.211 4.483 -0.272 RESID 177 (R): CA 55.855 55.855 56.256 -0.401 RESID 177 (R): CB 31.076 31.076 31.107 -0.031 RESID 177 (R): H 8.591 8.591 8.807 -0.216 N HA C CA CB H RESID 6 (Q): -0.926 -0.034 ----- 0.175 0.667 -0.072 RESID 7 (E): 1.344 -0.384 ----- 2.831 -0.481 0.909 RESID 8 (E): -3.789 0.432 ----- -4.254 4.284 -0.804 RESID 9 (F): 5.208 ----- ----- ----- ----- 0.366 RESID 10 (A): -0.188 0.514 ----- -1.140 3.544 -0.084 RESID 11 (V): 2.682 -0.597 ----- 2.207 1.864 0.504 RESID 12 (E): 1.387 -0.235 ----- 0.022 0.747 -0.321 RESID 13 (I): -1.285 0.385 ----- -1.121 0.890 0.111 RESID 14 (S): -0.479 -0.461 ----- -0.798 -0.126 -0.205 RESID 15 (G): ----- ----- ----- 0.100 ----- ----- RESID 16 (T): -3.713 -0.378 ----- 0.446 -0.029 0.526 RESID 17 (T): -0.346 0.010 ----- -0.470 -2.268 0.322 RESID 18 (V): 0.235 -0.352 ----- 1.863 -1.479 0.242 RESID 19 (T): -3.623 ----- ----- 1.768 -1.068 -0.054 RESID 20 (I): -16.831 -0.447 ----- 0.043 -0.872 0.717 RESID 21 (T): 0.222 0.381 ----- -0.149 -0.406 0.778 RESID 22 (C): -2.179 -1.651 ----- -0.958 13.575 0.758 RESID 23 (P): ----- -0.682 ----- 1.184 0.011 ----- RESID 24 (S): -5.507 0.010 ----- -2.444 2.155 -1.436 RESID 25 (S): 0.722 0.008 ----- -2.026 1.619 0.824 RESID 26 (G): -3.431 ----- ----- -0.006 ----- -0.067 RESID 27 (D): -3.545 -0.205 ----- -0.083 -0.612 -0.261 RESID 28 (D): -1.227 -0.183 ----- 0.366 0.227 0.265 RESID 29 (I): -0.635 0.102 ----- -0.097 -0.129 -0.287 RESID 30 (K): -1.602 0.155 ----- 0.006 1.814 -0.059 RESID 31 (W): -3.546 0.319 ----- 0.666 3.113 -0.046 RESID 32 (K): 0.139 -0.408 ----- -2.021 4.525 0.266 RESID 33 (P): ----- 0.060 ----- -0.686 3.562 ----- RESID 34 (D): 6.531 0.303 ----- -1.943 -0.307 -0.091 RESID 35 (P): ----- -0.109 ----- 0.612 0.791 ----- RESID 36 (A): -3.314 0.011 ----- 0.379 0.039 0.039 RESID 37 (L): 3.256 -0.629 ----- 2.337 -2.708 0.489 RESID 38 (G): 19.762 ----- ----- 1.236 ----- -0.051 RESID 39 (D): -0.004 -0.194 ----- 0.964 -2.298 0.799 RESID 40 (N): 3.822 -0.318 ----- 1.688 -0.187 0.678 RESID 41 (N): 1.978 0.159 ----- 0.295 -0.775 -0.245 RESID 42 (K): 3.132 0.309 ----- -0.703 0.177 0.459 RESID 43 (Y): 1.623 -0.495 ----- 1.149 0.053 -0.371 RESID 44 (I): -3.505 0.559 ----- 1.618 3.826 -0.937 RESID 45 (I): -1.492 -0.128 ----- -0.434 1.302 0.160 RESID 46 (Q): -2.003 -0.344 ----- 1.194 -2.507 -0.012 RESID 47 (N): -1.657 -0.115 ----- -1.027 -0.288 0.323 RESID 48 (H): -1.464 0.027 ----- 0.120 1.360 0.324 RESID 49 (D): 3.029 -0.425 ----- 0.726 -2.023 -0.223 RESID 50 (S): -19.734 -0.259 ----- -4.788 -0.370 -3.168 RESID 51 (S): -6.610 -0.242 ----- 0.267 -0.522 -0.457 RESID 52 (P): ----- -0.428 ----- 1.673 -0.378 ----- RESID 53 (L): 8.285 0.089 ----- -0.245 2.325 0.720 RESID 54 (T): -2.385 1.065 ----- -0.981 0.927 -0.674 RESID 55 (V): -5.185 0.410 ----- -0.560 1.733 0.677 RESID 56 (S): -7.993 0.862 ----- -0.511 3.093 0.228 RESID 57 (C): -11.197 0.567 ----- -4.649 17.893 -0.373 RESID 58 (T): -8.113 -0.108 ----- -0.731 0.742 0.417 RESID 59 (A): -0.727 -0.287 ----- 0.382 1.725 0.455 RESID 60 (G): 0.832 ----- ----- 0.559 ----- 0.392 RESID 61 (D): -3.058 -0.555 ----- 1.212 -0.083 0.044 RESID 62 (Q): -0.541 -0.419 ----- 0.384 -1.610 0.227 RESID 63 (E): 1.719 -0.703 ----- -0.177 -0.719 -0.567 RESID 64 (H): 0.668 -0.180 ----- -0.395 -0.749 0.047 RESID 65 (T): 4.609 -0.494 ----- 3.510 -0.798 0.198 RESID 66 (M): 4.764 0.742 ----- -2.928 -0.762 0.661 RESID 67 (Y): -1.068 -0.018 ----- -2.063 1.343 0.782 RESID 68 (L): -1.190 -0.019 ----- -1.100 1.489 -0.356 RESID 69 (N): 1.574 -1.254 ----- -0.665 -2.076 -0.183 RESID 70 (A): -1.871 -0.021 ----- -2.037 -0.594 0.292 RESID 71 (K): 0.588 -0.356 ----- -0.215 -1.772 0.107 RESID 72 (V): -5.738 0.132 ----- -1.625 1.482 0.077 RESID 73 (G): -7.316 ----- ----- 0.256 ----- -0.463 RESID 74 (S): -4.559 ----- ----- 1.274 1.379 -0.110 RESID 75 (A): ----- -0.491 ----- 1.180 -0.241 ----- RESID 76 (D): -1.592 -0.562 ----- 1.717 -3.035 0.089 RESID 77 (D): ----- -0.959 ----- -0.749 ----- ----- RESID 82 (A): ----- -0.630 ----- 1.768 0.780 ----- RESID 83 (A): -4.253 0.449 ----- 0.945 ----- -0.116 RESID 96 (D): ----- -0.555 ----- 2.228 0.589 ----- RESID 97 (G): -2.765 ----- ----- 0.655 ----- 0.158 RESID 98 (S): -6.096 -0.368 ----- 0.763 -0.014 -0.149 RESID 99 (V): -4.596 -0.206 ----- 0.872 1.030 -0.640 RESID 100 (A): -0.297 0.123 ----- -0.013 1.698 0.498 RESID 101 (K): 0.850 0.170 ----- -0.477 2.702 -0.289 RESID 102 (L): 2.740 -0.071 ----- 0.087 0.516 0.470 RESID 103 (G): 0.813 ----- ----- 0.228 ----- -0.489 RESID 104 (V): 0.670 0.250 ----- -0.234 0.109 -0.339 RESID 105 (H): ----- -0.187 ----- 0.278 3.489 ----- RESID 106 (G): -3.786 ----- ----- 0.232 ----- -0.207 RESID 107 (L): 5.086 -0.657 ----- 1.424 -1.615 0.203 RESID 108 (S): 3.486 -0.019 ----- -0.836 1.607 0.130 RESID 109 (M): -0.721 0.274 ----- 0.239 0.262 -0.006 RESID 110 (S): 2.932 -0.535 ----- 0.314 -0.234 0.738 RESID 111 (V): 1.624 -0.512 ----- 1.404 -0.131 -0.440 RESID 112 (K): 0.845 -0.134 ----- 0.287 0.468 0.074 RESID 113 (E): -1.261 0.246 ----- -0.612 -0.392 -0.249 RESID 114 (V): -1.360 -0.399 ----- 1.861 0.987 0.439 RESID 115 (S): ----- -0.321 ----- -1.334 -0.104 ----- RESID 116 (G): 13.828 ----- ----- -0.214 ----- 0.586 RESID 117 (K): 1.446 -0.133 ----- 0.447 -0.493 -0.255 RESID 118 (V): 0.994 -0.876 ----- 1.023 0.193 -0.084 RESID 119 (F): -4.179 -0.254 ----- -0.047 1.187 0.328 RESID 120 (L): -0.055 -0.019 ----- -1.253 -2.468 -0.303 RESID 121 (Q): -1.286 -0.825 ----- 0.066 0.826 0.306 RESID 122 (C): 2.206 0.359 ----- -2.042 12.989 1.024 RESID 123 (Q): -6.638 -0.049 ----- 0.351 2.718 -0.395 RESID 124 (E): -4.322 -0.404 ----- 0.960 1.027 0.008 RESID 132 (Y): 4.338 0.239 ----- -3.523 ----- -0.703 RESID 133 (L): 0.082 0.054 ----- 0.797 1.927 -0.569 RESID 134 (W): -2.709 0.188 ----- 0.957 0.002 0.129 RESID 135 (K): -10.331 0.187 ----- 1.146 1.875 0.302 RESID 136 (K): -5.970 0.240 ----- -1.126 0.929 0.629 RESID 137 (G): 6.462 ----- ----- 0.030 ----- 0.131 RESID 138 (K): 7.710 0.103 ----- 1.093 -0.196 0.954 RESID 139 (E): 0.709 -0.236 ----- 1.689 -0.231 0.520 RESID 140 (E): -2.169 0.250 ----- 0.292 0.361 0.287 RESID 141 (L): 3.589 -0.187 ----- 1.252 -0.382 0.995 RESID 142 (G): 19.449 ----- ----- 0.057 ----- -1.334 RESID 143 (N): -1.731 1.038 ----- -1.042 1.491 0.243 RESID 144 (M): -1.003 0.035 ----- 1.872 0.793 1.011 RESID 145 (R): 5.574 0.086 ----- 0.455 0.792 0.538 RESID 146 (Q): -2.808 1.042 ----- 0.167 0.382 0.125 RESID 147 (L): -3.434 -0.086 ----- -1.974 1.271 -0.004 RESID 148 (D): -2.269 -0.540 ----- 0.370 0.389 -0.146 RESID 149 (L): 2.574 -0.640 ----- 1.167 1.592 0.776 RESID 150 (G): 2.360 ----- ----- -1.161 ----- 1.712 RESID 151 (A): -1.961 -0.426 ----- 3.065 -2.900 0.125 RESID 152 (I): 0.780 -1.105 ----- 0.870 0.825 0.158 RESID 153 (Y): -7.545 -0.407 ----- 1.333 -1.185 -0.968 RESID 154 (D): -4.371 0.103 ----- 3.140 1.025 -0.113 RESID 155 (D): -4.810 -0.445 ----- 1.477 -0.668 0.281 RESID 156 (P): ----- -0.151 ----- -0.086 -0.648 ----- RESID 157 (R): 1.183 1.112 ----- -1.871 6.004 0.029 RESID 158 (G): 3.558 ----- ----- 1.343 ----- 0.751 RESID 159 (T): -2.661 ----- ----- 1.596 0.906 0.095 RESID 160 (Y): -1.012 0.216 ----- 2.596 2.568 0.889 RESID 161 (T): 0.035 0.395 ----- -0.387 3.188 0.030 RESID 162 (C): -7.070 -1.045 ----- -4.209 13.795 -0.432 RESID 163 (Q): -2.625 0.164 ----- -0.181 0.529 0.839 RESID 164 (R): 1.166 -0.282 ----- 0.928 3.285 -0.068 RESID 165 (D): -2.692 -0.161 ----- 0.982 -1.795 0.497 RESID 166 (E): -5.243 -0.383 ----- 1.656 -0.352 0.071 RESID 167 (N): -1.457 -0.289 ----- 2.174 2.055 0.661 RESID 168 (V): 4.918 0.175 ----- -0.536 1.260 0.341 RESID 169 (N): -0.849 0.289 ----- -0.681 1.831 -0.412 RESID 170 (S): -5.491 0.008 ----- -0.031 3.231 -0.006 RESID 171 (T): -2.506 0.952 ----- -0.520 3.486 0.296 RESID 172 (L): 0.180 0.103 ----- 1.483 5.966 0.381 RESID 173 (H): ----- ----- ----- ----- -5.042 ----- RESID 176 (Y): 10.393 -0.324 ----- 2.209 -0.765 -0.049 RESID 177 (R): -3.377 -0.272 ----- -0.401 -0.031 -0.216 DATA CS_STAT_INFO N RMS: 5.118 ppm Count: 134 Average Difference: 0.688 +/- 5.090 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 157 Average Difference: 0.074 +/- 0.436 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: 1.464 ppm Count: 146 Average Difference: -0.125 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 3.159 ppm Count: 130 Average Difference: -0.979 +/- 3.015 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 134 Average Difference: -0.098 +/- 0.565 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 45.114 0.549 RESID 6 (Q): N 117.952 117.952 119.957 -2.005 RESID 6 (Q): HA 4.199 4.199 4.113 0.086 RESID 6 (Q): CA 55.767 55.767 54.844 0.923 RESID 6 (Q): CB 30.183 30.183 30.858 -0.675 RESID 6 (Q): H 8.143 8.143 8.430 -0.287 RESID 7 (E): N 120.150 120.150 119.902 0.248 RESID 7 (E): HA 4.090 4.090 4.591 -0.501 RESID 7 (E): CA 57.080 57.080 55.318 1.762 RESID 7 (E): CB 30.461 30.461 29.551 0.910 RESID 7 (E): H 8.468 8.468 8.724 -0.256 RESID 8 (E): N 117.498 117.498 121.100 -3.602 RESID 8 (E): HA 4.440 4.440 4.060 0.380 RESID 8 (E): CA 55.256 55.256 58.881 -3.625 RESID 8 (E): CB 33.805 33.805 29.890 3.915 RESID 8 (E): H 7.997 7.997 8.645 -0.648 RESID 9 (F): N 121.043 121.043 116.857 4.186 RESID 9 (F): H 8.459 8.459 7.725 0.734 RESID 10 (A): N 120.252 120.252 120.180 0.072 RESID 10 (A): HA 4.602 4.602 4.000 0.602 RESID 10 (A): CA 51.150 51.150 52.483 -1.333 RESID 10 (A): CB 21.300 21.300 18.230 3.070 RESID 10 (A): H 7.566 7.566 8.093 -0.527 RESID 11 (V): N 119.476 119.476 117.665 1.811 RESID 11 (V): HA 4.234 4.234 5.310 -1.076 RESID 11 (V): CA 61.953 61.953 60.391 1.562 RESID 11 (V): CB 35.067 35.067 33.719 1.348 RESID 11 (V): H 8.440 8.440 8.174 0.266 RESID 12 (E): N 126.837 126.837 127.300 -0.463 RESID 12 (E): HA 4.548 4.548 4.710 -0.162 RESID 12 (E): CA 55.013 55.013 55.154 -0.141 RESID 12 (E): CB 33.523 33.523 32.261 1.262 RESID 12 (E): H 8.787 8.787 8.910 -0.123 RESID 13 (I): N 124.712 124.712 126.320 -1.608 RESID 13 (I): HA 4.508 4.508 4.207 0.301 RESID 13 (I): CA 60.600 60.600 61.662 -1.062 RESID 13 (I): CB 39.900 39.900 38.959 0.941 RESID 13 (I): H 8.753 8.753 8.700 0.053 RESID 14 (S): N 121.782 121.782 121.313 0.469 RESID 14 (S): HA 4.607 4.607 4.632 -0.025 RESID 14 (S): CA 56.398 56.398 58.249 -1.851 RESID 14 (S): CB 63.918 63.918 64.873 -0.955 RESID 14 (S): H 8.475 8.475 8.666 -0.191 RESID 15 (G): CA 47.494 47.494 46.051 1.443 RESID 16 (T): N 114.515 114.515 107.830 6.685 RESID 16 (T): HA 4.197 4.197 3.837 0.360 RESID 16 (T): CA 61.600 61.600 63.208 -1.608 RESID 16 (T): CB 68.800 68.800 68.273 0.527 RESID 16 (T): H 8.636 8.636 8.442 0.194 RESID 17 (T): N 118.332 118.332 115.939 2.393 RESID 17 (T): HA 5.004 5.004 5.297 -0.293 RESID 17 (T): CA 62.095 62.095 62.023 0.072 RESID 17 (T): CB 70.105 70.105 71.842 -1.737 RESID 17 (T): H 8.353 8.353 7.132 1.221 RESID 18 (V): N 127.794 127.794 127.809 -0.015 RESID 18 (V): HA 4.580 4.580 5.164 -0.584 RESID 18 (V): CA 61.299 61.299 58.868 2.430 RESID 18 (V): CB 34.365 34.365 34.757 -0.392 RESID 18 (V): H 8.843 8.843 8.570 0.273 RESID 19 (T): N 121.651 121.651 120.173 1.478 RESID 19 (T): CA 62.635 62.635 59.263 3.372 RESID 19 (T): CB 69.854 69.854 70.972 -1.118 RESID 19 (T): H 8.953 8.953 8.969 -0.016 RESID 20 (I): N 106.781 106.781 123.493 -16.712 RESID 20 (I): HA 4.063 4.063 5.353 -1.290 RESID 20 (I): CA 60.315 60.315 59.986 0.328 RESID 20 (I): CB 41.200 41.200 41.597 -0.397 RESID 20 (I): H 9.426 9.426 8.546 0.880 RESID 21 (T): N 121.256 121.256 121.331 -0.075 RESID 21 (T): HA 5.160 5.160 5.018 0.142 RESID 21 (T): CA 62.116 62.116 60.911 1.205 RESID 21 (T): CB 70.105 70.105 70.596 -0.491 RESID 21 (T): H 9.245 9.245 8.650 0.595 RESID 22 (C): N 123.311 123.311 125.808 -2.497 RESID 22 (C): HA 2.721 2.721 4.379 -1.658 RESID 22 (C): CA 53.933 53.933 55.369 -1.436 RESID 22 (C): CB 41.093 41.093 27.672 13.421 RESID 22 (C): H 8.930 8.930 8.253 0.677 RESID 23 (P): HA 3.670 3.670 4.255 -0.585 RESID 23 (P): CA 64.466 64.466 63.207 1.259 RESID 23 (P): CB 31.647 31.647 31.612 0.035 RESID 24 (S): N 107.893 107.893 115.152 -7.259 RESID 24 (S): HA 4.289 4.289 4.335 -0.046 RESID 24 (S): CA 58.121 58.121 60.975 -2.854 RESID 24 (S): CB 65.762 65.762 63.378 2.384 RESID 24 (S): H 6.307 6.307 7.601 -1.294 RESID 25 (S): N 113.836 113.836 112.356 1.480 RESID 25 (S): HA 4.469 4.469 4.472 -0.003 RESID 25 (S): CA 57.103 57.103 58.983 -1.880 RESID 25 (S): CB 65.185 65.185 64.918 0.267 RESID 25 (S): H 8.121 8.121 7.207 0.914 RESID 26 (G): N 107.245 107.245 108.828 -1.583 RESID 26 (G): CA 45.276 45.276 45.075 0.201 RESID 26 (G): H 8.194 8.194 7.753 0.441 RESID 27 (D): N 116.002 116.002 121.606 -5.604 RESID 27 (D): HA 4.469 4.469 4.599 -0.130 RESID 27 (D): CA 55.223 55.223 54.743 0.480 RESID 27 (D): CB 41.908 41.908 41.519 0.389 RESID 27 (D): H 8.186 8.186 8.462 -0.276 RESID 28 (D): N 117.805 117.805 119.458 -1.653 RESID 28 (D): HA 4.505 4.505 4.704 -0.199 RESID 28 (D): CA 53.814 53.814 53.183 0.631 RESID 28 (D): CB 40.890 40.890 40.315 0.575 RESID 28 (D): H 8.319 8.319 8.203 0.116 RESID 29 (I): N 120.506 120.506 121.634 -1.128 RESID 29 (I): HA 4.190 4.190 4.258 -0.068 RESID 29 (I): CA 61.156 61.156 61.469 -0.313 RESID 29 (I): CB 38.367 38.367 38.874 -0.507 RESID 29 (I): H 7.913 7.913 7.646 0.267 RESID 30 (K): N 125.490 125.490 122.459 3.031 RESID 30 (K): HA 4.766 4.766 4.636 0.130 RESID 30 (K): CA 54.753 54.753 54.553 0.200 RESID 30 (K): CB 35.485 35.485 35.031 0.454 RESID 30 (K): H 8.177 8.177 7.809 0.368 RESID 31 (W): N 121.968 121.968 123.355 -1.387 RESID 31 (W): HA 5.298 5.298 5.364 -0.066 RESID 31 (W): CA 57.573 57.573 56.355 1.218 RESID 31 (W): CB 34.076 34.076 32.237 1.839 RESID 31 (W): H 8.752 8.752 8.643 0.109 RESID 32 (K): N 118.343 118.343 117.720 0.623 RESID 32 (K): HA 4.223 4.223 4.603 -0.380 RESID 32 (K): CA 54.597 54.597 56.546 -1.949 RESID 32 (K): CB 35.485 35.485 30.903 4.582 RESID 32 (K): H 8.876 8.876 8.492 0.384 RESID 33 (P): HA 4.297 4.297 4.205 0.092 RESID 33 (P): CA 64.292 64.292 65.578 -1.286 RESID 33 (P): CB 35.492 35.492 31.742 3.750 RESID 34 (D): N 119.044 119.044 113.326 5.718 RESID 34 (D): HA 5.342 5.342 4.965 0.377 RESID 34 (D): CA 50.951 50.951 52.865 -1.915 RESID 34 (D): CB 42.122 42.122 41.729 0.393 RESID 34 (D): H 8.039 8.039 8.108 -0.069 RESID 35 (P): HA 4.334 4.334 4.480 -0.146 RESID 35 (P): CA 65.137 65.137 64.519 0.618 RESID 35 (P): CB 32.892 32.892 32.096 0.796 RESID 36 (A): N 117.764 117.764 119.511 -1.747 RESID 36 (A): HA 4.127 4.127 4.086 0.041 RESID 36 (A): CA 54.475 54.475 54.038 0.438 RESID 36 (A): CB 18.915 18.915 18.930 -0.015 RESID 36 (A): H 8.126 8.126 8.372 -0.246 RESID 37 (L): N 115.927 115.927 111.434 4.493 RESID 37 (L): HA 3.920 3.920 4.445 -0.525 RESID 37 (L): CA 55.427 55.427 52.892 2.535 RESID 37 (L): CB 38.577 38.577 40.841 -2.264 RESID 37 (L): H 7.576 7.576 7.104 0.472 RESID 38 (G): N 127.283 127.283 107.769 19.514 RESID 38 (G): CA 45.399 45.399 44.032 1.367 RESID 38 (G): H 7.341 7.341 7.441 -0.100 RESID 39 (D): N 122.925 122.925 123.011 -0.086 RESID 39 (D): HA 4.559 4.559 4.696 -0.137 RESID 39 (D): CA 53.733 53.733 53.230 0.503 RESID 39 (D): CB 42.088 42.088 43.792 -1.704 RESID 39 (D): H 9.095 9.095 8.038 1.057 RESID 40 (N): N 122.444 122.444 118.914 3.530 RESID 40 (N): HA 4.325 4.325 4.451 -0.126 RESID 40 (N): CA 56.339 56.339 56.631 -0.292 RESID 40 (N): CB 38.437 38.437 38.432 0.005 RESID 40 (N): H 9.267 9.267 8.761 0.506 RESID 41 (N): N 119.328 119.328 117.831 1.497 RESID 41 (N): HA 4.434 4.434 4.812 -0.378 RESID 41 (N): CA 55.053 55.053 52.772 2.281 RESID 41 (N): CB 37.768 37.768 38.921 -1.153 RESID 41 (N): H 8.661 8.661 8.607 0.054 RESID 42 (K): N 119.592 119.592 119.187 0.405 RESID 42 (K): HA 5.586 5.586 5.272 0.314 RESID 42 (K): CA 54.984 54.984 55.376 -0.392 RESID 42 (K): CB 36.822 36.822 36.715 0.107 RESID 42 (K): H 8.195 8.195 7.632 0.563 RESID 43 (Y): N 123.577 123.577 121.136 2.441 RESID 43 (Y): HA 3.775 3.775 4.426 -0.651 RESID 43 (Y): CA 57.373 57.373 56.290 1.083 RESID 43 (Y): CB 40.262 40.262 39.949 0.313 RESID 43 (Y): H 8.661 8.661 8.826 -0.165 RESID 44 (I): N 124.735 124.735 128.106 -3.371 RESID 44 (I): HA 4.559 4.559 4.006 0.553 RESID 44 (I): CA 61.213 61.213 59.814 1.399 RESID 44 (I): CB 40.192 40.192 36.219 3.973 RESID 44 (I): H 7.239 7.239 8.174 -0.935 RESID 45 (I): N 126.245 126.245 129.235 -2.990 RESID 45 (I): HA 3.874 3.874 4.110 -0.236 RESID 45 (I): CA 60.552 60.552 60.899 -0.347 RESID 45 (I): CB 39.520 39.520 38.230 1.290 RESID 45 (I): H 8.984 8.984 9.064 -0.080 RESID 46 (Q): N 122.581 122.581 124.246 -1.665 RESID 46 (Q): HA 4.199 4.199 4.946 -0.747 RESID 46 (Q): CA 56.207 56.207 54.826 1.381 RESID 46 (Q): CB 30.136 30.136 32.663 -2.527 RESID 46 (Q): H 8.356 8.356 8.431 -0.075 RESID 47 (N): N 116.902 116.902 117.179 -0.277 RESID 47 (N): HA 4.208 4.208 4.388 -0.180 RESID 47 (N): CA 53.420 53.420 54.338 -0.918 RESID 47 (N): CB 37.945 37.945 37.884 0.061 RESID 47 (N): H 9.115 9.115 8.905 0.210 RESID 48 (H): N 117.711 117.711 118.991 -1.280 RESID 48 (H): HA 4.352 4.352 4.396 -0.044 RESID 48 (H): CA 57.673 57.673 57.181 0.492 RESID 48 (H): CB 32.048 32.048 30.911 1.137 RESID 48 (H): H 8.727 8.727 8.341 0.386 RESID 49 (D): N 124.049 124.049 120.659 3.390 RESID 49 (D): HA 4.199 4.199 4.727 -0.528 RESID 49 (D): CA 53.810 53.810 53.351 0.459 RESID 49 (D): CB 41.232 41.232 43.614 -2.381 RESID 49 (D): H 7.339 7.339 7.573 -0.234 RESID 50 (S): N 100.425 100.425 118.729 -18.304 RESID 50 (S): HA 4.100 4.100 4.339 -0.239 RESID 50 (S): CA 54.542 54.542 59.314 -4.772 RESID 50 (S): CB 61.489 61.489 62.535 -1.046 RESID 50 (S): H 5.420 5.420 8.523 -3.103 RESID 51 (S): N 115.785 115.785 121.516 -5.731 RESID 51 (S): HA 4.619 4.619 4.843 -0.224 RESID 51 (S): CA 57.320 57.320 56.701 0.619 RESID 51 (S): CB 63.171 63.171 63.453 -0.282 RESID 51 (S): H 7.543 7.543 8.100 -0.557 RESID 52 (P): HA 4.443 4.443 4.926 -0.483 RESID 52 (P): CA 63.741 63.741 61.763 1.978 RESID 52 (P): CB 32.821 32.821 32.828 -0.007 RESID 53 (L): N 120.506 120.506 112.254 8.252 RESID 53 (L): HA 4.525 4.525 4.347 0.178 RESID 53 (L): CA 54.700 54.700 54.889 -0.189 RESID 53 (L): CB 46.300 46.300 44.248 2.052 RESID 53 (L): H 8.243 8.243 7.481 0.762 RESID 54 (T): N 116.375 116.375 118.777 -2.402 RESID 54 (T): HA 5.307 5.307 4.250 1.057 RESID 54 (T): CA 61.956 61.956 63.252 -1.296 RESID 54 (T): CB 70.170 70.170 68.886 1.284 RESID 54 (T): H 7.839 7.839 8.431 -0.592 RESID 55 (V): N 123.311 123.311 127.628 -4.317 RESID 55 (V): HA 4.766 4.766 4.225 0.541 RESID 55 (V): CA 59.677 59.677 60.554 -0.878 RESID 55 (V): CB 35.987 35.987 33.129 2.858 RESID 55 (V): H 8.941 8.941 8.081 0.860 RESID 56 (S): N 115.664 115.664 123.524 -7.860 RESID 56 (S): HA 5.811 5.811 5.366 0.445 RESID 56 (S): CA 56.606 56.606 57.050 -0.444 RESID 56 (S): CB 67.712 67.712 64.406 3.306 RESID 56 (S): H 8.748 8.748 8.414 0.334 RESID 57 (C): N 113.093 113.093 122.660 -9.567 RESID 57 (C): HA 4.956 4.956 5.512 -0.556 RESID 57 (C): CA 53.136 53.136 55.287 -2.151 RESID 57 (C): CB 48.859 48.859 31.525 17.334 RESID 57 (C): H 8.766 8.766 9.327 -0.561 RESID 58 (T): N 115.221 115.221 118.262 -3.041 RESID 58 (T): HA 4.829 4.829 4.917 -0.088 RESID 58 (T): CA 61.394 61.394 61.918 -0.524 RESID 58 (T): CB 70.872 70.872 70.565 0.307 RESID 58 (T): H 8.440 8.440 8.211 0.229 RESID 59 (A): N 128.540 128.540 128.884 -0.344 RESID 59 (A): HA 4.442 4.442 4.661 -0.219 RESID 59 (A): CA 50.661 50.661 50.269 0.392 RESID 59 (A): CB 21.230 21.230 19.494 1.736 RESID 59 (A): H 8.489 8.489 7.977 0.512 RESID 60 (G): N 114.199 114.199 113.236 0.963 RESID 60 (G): CA 47.668 47.668 47.044 0.625 RESID 60 (G): H 9.072 9.072 8.773 0.299 RESID 61 (D): N 122.847 122.847 125.453 -2.606 RESID 61 (D): HA 4.352 4.352 4.847 -0.495 RESID 61 (D): CA 54.605 54.605 53.775 0.830 RESID 61 (D): CB 41.278 41.278 41.573 -0.295 RESID 61 (D): H 8.553 8.553 8.542 0.011 RESID 62 (Q): N 117.800 117.800 119.029 -1.229 RESID 62 (Q): HA 4.190 4.190 4.511 -0.322 RESID 62 (Q): CA 55.357 55.357 54.962 0.395 RESID 62 (Q): CB 31.276 31.276 32.699 -1.423 RESID 62 (Q): H 7.703 7.703 7.554 0.149 RESID 63 (E): N 123.165 123.165 121.408 1.757 RESID 63 (E): HA 4.640 4.640 4.982 -0.342 RESID 63 (E): CA 55.465 55.465 55.564 -0.099 RESID 63 (E): CB 32.603 32.603 31.807 0.796 RESID 63 (E): H 8.143 8.143 8.841 -0.698 RESID 64 (H): N 125.182 125.182 125.567 -0.385 RESID 64 (H): HA 4.764 4.764 5.185 -0.421 RESID 64 (H): CA 55.277 55.277 55.740 -0.463 RESID 64 (H): CB 33.100 33.100 33.685 -0.585 RESID 64 (H): H 8.925 8.925 8.787 0.138 RESID 65 (T): N 120.044 120.044 114.830 5.214 RESID 65 (T): HA 4.996 4.996 5.413 -0.417 RESID 65 (T): CA 63.303 63.303 60.660 2.643 RESID 65 (T): CB 71.145 71.145 72.030 -0.885 RESID 65 (T): H 9.376 9.376 9.575 -0.199 RESID 66 (M): N 126.414 126.414 121.353 5.061 RESID 66 (M): HA 5.512 5.512 5.089 0.423 RESID 66 (M): CA 52.610 52.610 55.590 -2.980 RESID 66 (M): CB 36.065 36.065 37.198 -1.133 RESID 66 (M): H 9.422 9.422 8.534 0.888 RESID 67 (Y): N 124.879 124.879 124.704 0.175 RESID 67 (Y): HA 4.807 4.807 4.850 -0.043 RESID 67 (Y): CA 57.601 57.601 58.948 -1.347 RESID 67 (Y): CB 40.700 40.700 39.440 1.260 RESID 67 (Y): H 9.023 9.023 8.457 0.566 RESID 68 (L): N 127.991 127.991 129.691 -1.700 RESID 68 (L): HA 4.783 4.783 4.749 0.034 RESID 68 (L): CA 52.795 52.795 53.859 -1.064 RESID 68 (L): CB 44.966 44.966 43.102 1.865 RESID 68 (L): H 8.714 8.714 8.742 -0.028 RESID 69 (N): N 125.992 125.992 123.336 2.656 RESID 69 (N): HA 4.458 4.458 5.566 -1.108 RESID 69 (N): CA 51.307 51.307 51.999 -0.692 RESID 69 (N): CB 37.896 37.896 40.509 -2.613 RESID 69 (N): H 8.369 8.369 8.376 -0.007 RESID 70 (A): N 122.336 122.336 125.663 -3.327 RESID 70 (A): HA 4.712 4.712 4.722 -0.010 RESID 70 (A): CA 50.121 50.121 52.027 -1.906 RESID 70 (A): CB 21.166 21.166 22.353 -1.187 RESID 70 (A): H 8.581 8.581 8.211 0.370 RESID 71 (K): N 120.661 120.661 120.015 0.646 RESID 71 (K): HA 4.307 4.307 4.584 -0.277 RESID 71 (K): CA 54.956 54.956 55.141 -0.184 RESID 71 (K): CB 32.867 32.867 33.857 -0.990 RESID 71 (K): H 8.558 8.558 8.318 0.240 RESID 72 (V): N 114.526 114.526 118.335 -3.809 RESID 72 (V): HA 4.379 4.379 4.486 -0.107 RESID 72 (V): CA 59.763 59.763 61.020 -1.257 RESID 72 (V): CB 34.225 34.225 32.634 1.591 RESID 72 (V): H 8.384 8.384 8.256 0.128 RESID 73 (G): N 107.198 107.198 116.025 -8.827 RESID 73 (G): CA 45.354 45.354 45.579 -0.225 RESID 73 (G): H 8.036 8.036 8.740 -0.704 RESID 74 (S): N 113.743 113.743 118.548 -4.805 RESID 74 (S): CA 58.043 58.043 56.507 1.536 RESID 74 (S): CB 64.622 64.622 62.425 2.197 RESID 74 (S): H 8.292 8.292 8.320 -0.028 RESID 75 (A): HA 4.145 4.145 4.521 -0.376 RESID 75 (A): CA 53.630 53.630 52.736 0.894 RESID 75 (A): CB 19.565 19.565 20.194 -0.629 RESID 76 (D): N 117.216 117.216 118.256 -1.040 RESID 76 (D): HA 4.400 4.400 5.030 -0.630 RESID 76 (D): CA 55.110 55.110 53.202 1.908 RESID 76 (D): CB 41.466 41.466 44.720 -3.254 RESID 76 (D): H 8.189 8.189 8.109 0.080 RESID 77 (D): HA 4.101 4.101 5.104 -1.003 RESID 77 (D): CA 53.040 53.040 53.465 -0.425 RESID 82 (A): HA 4.073 4.073 4.104 -0.031 RESID 82 (A): CA 53.462 53.462 51.948 1.514 RESID 82 (A): CB 19.492 19.492 18.748 0.744 RESID 83 (A): N 120.555 120.555 122.404 -1.849 RESID 83 (A): HA 4.922 4.922 4.554 0.368 RESID 83 (A): CA 53.158 53.158 51.464 1.694 RESID 83 (A): H 8.048 8.048 8.285 -0.237 RESID 96 (D): HA 4.101 4.101 4.825 -0.724 RESID 96 (D): CA 56.270 56.270 53.926 2.344 RESID 96 (D): CB 42.369 42.369 42.785 -0.416 RESID 97 (G): N 106.760 106.760 108.704 -1.944 RESID 97 (G): CA 45.934 45.934 44.987 0.947 RESID 97 (G): H 8.313 8.313 8.123 0.190 RESID 98 (S): N 114.252 114.252 117.837 -3.585 RESID 98 (S): HA 4.281 4.281 4.594 -0.313 RESID 98 (S): CA 59.061 59.061 57.844 1.217 RESID 98 (S): CB 64.152 64.152 63.592 0.560 RESID 98 (S): H 8.179 8.179 8.402 -0.223 RESID 99 (V): N 119.765 119.765 124.171 -4.406 RESID 99 (V): HA 3.993 3.993 4.274 -0.281 RESID 99 (V): CA 62.728 62.728 62.675 0.053 RESID 99 (V): CB 32.891 32.891 33.131 -0.240 RESID 99 (V): H 7.978 7.978 8.386 -0.408 RESID 100 (A): N 126.348 126.348 122.018 4.330 RESID 100 (A): HA 4.119 4.119 4.508 -0.389 RESID 100 (A): CA 52.933 52.933 51.892 1.041 RESID 100 (A): CB 20.172 20.172 19.924 0.248 RESID 100 (A): H 8.244 8.244 7.739 0.505 RESID 101 (K): N 118.495 118.495 119.236 -0.741 RESID 101 (K): HA 4.227 4.227 4.101 0.126 RESID 101 (K): CA 56.279 56.279 56.688 -0.409 RESID 101 (K): CB 33.917 33.917 31.899 2.018 RESID 101 (K): H 8.105 8.105 8.535 -0.430 RESID 102 (L): N 123.225 123.225 121.801 1.424 RESID 102 (L): HA 4.240 4.240 4.416 -0.176 RESID 102 (L): CA 55.200 55.200 54.617 0.583 RESID 102 (L): CB 43.033 43.033 40.454 2.579 RESID 102 (L): H 8.308 8.308 8.340 -0.032 RESID 103 (G): N 108.552 108.552 110.465 -1.913 RESID 103 (G): CA 45.287 45.287 44.852 0.435 RESID 103 (G): H 8.286 8.286 7.696 0.590 RESID 104 (V): N 118.898 118.898 119.640 -0.742 RESID 104 (V): HA 4.386 4.386 4.032 0.353 RESID 104 (V): CA 62.978 62.978 63.902 -0.924 RESID 104 (V): CB 32.901 32.901 31.742 1.159 RESID 104 (V): H 7.845 7.845 8.000 -0.155 RESID 105 (H): HA 4.697 4.697 4.673 0.024 RESID 105 (H): CA 55.848 55.848 55.991 -0.143 RESID 105 (H): CB 32.961 32.961 28.366 4.595 RESID 106 (G): N 108.707 108.707 114.372 -5.665 RESID 106 (G): CA 45.687 45.687 44.690 0.997 RESID 106 (G): H 8.318 8.318 7.663 0.655 RESID 107 (L): N 121.670 121.670 123.940 -2.270 RESID 107 (L): HA 4.402 4.402 4.693 -0.291 RESID 107 (L): CA 55.497 55.497 54.451 1.046 RESID 107 (L): CB 43.632 43.632 42.501 1.131 RESID 107 (L): H 8.191 8.191 8.235 -0.044 RESID 108 (S): N 118.838 118.838 119.792 -0.954 RESID 108 (S): HA 4.704 4.704 4.862 -0.158 RESID 108 (S): CA 57.430 57.430 57.732 -0.302 RESID 108 (S): CB 65.954 65.954 65.608 0.346 RESID 108 (S): H 8.523 8.523 8.547 -0.024 RESID 109 (M): N 123.671 123.671 120.932 2.739 RESID 109 (M): HA 5.118 5.118 4.761 0.357 RESID 109 (M): CA 55.146 55.146 55.863 -0.717 RESID 109 (M): CB 35.799 35.799 35.147 0.652 RESID 109 (M): H 8.351 8.351 8.445 -0.094 RESID 110 (S): N 118.211 118.211 116.612 1.599 RESID 110 (S): HA 4.668 4.668 5.123 -0.455 RESID 110 (S): CA 57.103 57.103 57.371 -0.268 RESID 110 (S): CB 66.659 66.659 66.948 -0.290 RESID 110 (S): H 9.061 9.061 8.077 0.984 RESID 111 (V): N 119.042 119.042 117.427 1.615 RESID 111 (V): HA 4.290 4.290 4.849 -0.559 RESID 111 (V): CA 61.166 61.166 59.480 1.686 RESID 111 (V): CB 33.733 33.733 34.027 -0.294 RESID 111 (V): H 7.923 7.923 8.243 -0.320 RESID 112 (K): N 126.477 126.477 123.303 3.174 RESID 112 (K): HA 4.506 4.506 4.572 -0.066 RESID 112 (K): CA 54.832 54.832 54.491 0.341 RESID 112 (K): CB 35.955 35.955 35.822 0.133 RESID 112 (K): H 9.181 9.181 8.907 0.274 RESID 113 (E): N 121.962 121.962 122.806 -0.844 RESID 113 (E): HA 5.236 5.236 4.779 0.457 RESID 113 (E): CA 54.795 54.795 55.234 -0.439 RESID 113 (E): CB 30.714 30.714 31.794 -1.080 RESID 113 (E): H 8.410 8.410 8.604 -0.194 RESID 114 (V): N 122.453 122.453 123.302 -0.849 RESID 114 (V): HA 4.160 4.160 4.519 -0.359 RESID 114 (V): CA 61.646 61.646 59.195 2.451 RESID 114 (V): CB 35.564 35.564 33.978 1.586 RESID 114 (V): H 8.744 8.744 8.408 0.336 RESID 115 (S): HA 3.884 3.884 4.259 -0.375 RESID 115 (S): CA 58.726 58.726 60.030 -1.304 RESID 115 (S): CB 62.588 62.588 62.699 -0.111 RESID 116 (G): N 126.353 126.353 112.520 13.833 RESID 116 (G): CA 45.766 45.766 45.927 -0.161 RESID 116 (G): H 8.744 8.744 8.812 -0.068 RESID 117 (K): N 120.735 120.735 119.579 1.156 RESID 117 (K): HA 4.600 4.600 4.714 -0.114 RESID 117 (K): CA 55.273 55.273 54.726 0.547 RESID 117 (K): CB 36.333 36.333 36.475 -0.142 RESID 117 (K): H 7.934 7.934 8.233 -0.299 RESID 118 (V): N 117.642 117.642 117.165 0.477 RESID 118 (V): HA 4.157 4.157 4.692 -0.535 RESID 118 (V): CA 61.745 61.745 60.932 0.812 RESID 118 (V): CB 33.627 33.627 32.626 1.001 RESID 118 (V): H 7.619 7.619 8.081 -0.462 RESID 119 (F): N 121.052 121.052 125.409 -4.357 RESID 119 (F): HA 5.213 5.213 5.391 -0.178 RESID 119 (F): CA 55.468 55.468 55.597 -0.129 RESID 119 (F): CB 42.987 42.987 41.392 1.595 RESID 119 (F): H 8.860 8.860 8.738 0.122 RESID 120 (L): N 117.758 117.758 119.657 -1.899 RESID 120 (L): HA 5.102 5.102 4.667 0.435 RESID 120 (L): CA 52.993 52.993 53.686 -0.693 RESID 120 (L): CB 44.439 44.439 44.771 -0.332 RESID 120 (L): H 8.576 8.576 8.926 -0.350 RESID 121 (Q): N 116.064 116.064 117.903 -1.839 RESID 121 (Q): HA 4.289 4.289 5.105 -0.816 RESID 121 (Q): CA 54.980 54.980 54.576 0.404 RESID 121 (Q): CB 33.042 33.042 32.258 0.784 RESID 121 (Q): H 8.481 8.481 8.584 -0.103 RESID 122 (C): N 120.052 120.052 117.302 2.750 RESID 122 (C): HA 5.240 5.240 4.711 0.529 RESID 122 (C): CA 54.865 54.865 57.320 -2.455 RESID 122 (C): CB 44.500 44.500 30.740 13.760 RESID 122 (C): H 9.203 9.203 8.228 0.975 RESID 123 (Q): N 115.174 115.174 120.709 -5.535 RESID 123 (Q): HA 4.421 4.421 4.439 -0.018 RESID 123 (Q): CA 55.682 55.682 54.902 0.780 RESID 123 (Q): CB 32.613 32.613 29.965 2.648 RESID 123 (Q): H 8.106 8.106 8.352 -0.246 RESID 124 (E): N 120.534 120.534 123.729 -3.195 RESID 124 (E): HA 4.148 4.148 4.513 -0.365 RESID 124 (E): CA 55.960 55.960 55.949 0.011 RESID 124 (E): CB 32.752 32.752 31.397 1.355 RESID 124 (E): H 8.578 8.578 8.688 -0.110 RESID 132 (Y): N 122.981 122.981 120.124 2.857 RESID 132 (Y): HA 4.392 4.392 4.771 -0.379 RESID 132 (Y): CA 55.015 55.015 56.701 -1.686 RESID 132 (Y): H 8.286 8.286 8.018 0.268 RESID 133 (L): N 122.894 122.894 123.234 -0.340 RESID 133 (L): HA 4.608 4.608 4.575 0.033 RESID 133 (L): CA 55.155 55.155 54.169 0.986 RESID 133 (L): CB 43.071 43.071 42.932 0.139 RESID 133 (L): H 8.102 8.102 8.506 -0.404 RESID 134 (W): N 125.713 125.713 123.634 2.079 RESID 134 (W): HA 5.518 5.518 5.103 0.415 RESID 134 (W): CA 56.406 56.406 56.423 -0.018 RESID 134 (W): CB 32.329 32.329 32.709 -0.380 RESID 134 (W): H 8.763 8.763 7.985 0.778 RESID 135 (K): N 118.492 118.492 128.500 -10.008 RESID 135 (K): HA 5.229 5.229 5.008 0.221 RESID 135 (K): CA 55.041 55.041 54.203 0.838 RESID 135 (K): CB 38.016 38.016 36.643 1.373 RESID 135 (K): H 9.321 9.321 9.084 0.237 RESID 136 (K): N 121.232 121.232 126.451 -5.219 RESID 136 (K): HA 4.691 4.691 4.216 0.475 RESID 136 (K): CA 55.145 55.145 55.253 -0.108 RESID 136 (K): CB 35.015 35.015 34.261 0.754 RESID 136 (K): H 8.509 8.509 7.816 0.693 RESID 137 (G): N 116.933 116.933 110.841 6.092 RESID 137 (G): CA 47.469 47.469 47.039 0.430 RESID 137 (G): H 8.641 8.641 8.347 0.294 RESID 138 (K): N 124.712 124.712 118.379 6.333 RESID 138 (K): HA 4.426 4.426 4.352 0.074 RESID 138 (K): CA 57.174 57.174 56.028 1.146 RESID 138 (K): CB 33.087 33.087 33.398 -0.311 RESID 138 (K): H 8.963 8.963 7.970 0.993 RESID 139 (E): N 120.229 120.229 118.143 2.086 RESID 139 (E): HA 4.173 4.173 4.382 -0.209 RESID 139 (E): CA 56.264 56.264 54.528 1.736 RESID 139 (E): CB 31.206 31.206 31.353 -0.147 RESID 139 (E): H 8.011 8.011 7.486 0.525 RESID 140 (E): N 123.311 123.311 124.226 -0.915 RESID 140 (E): HA 4.218 4.218 3.974 0.244 RESID 140 (E): CA 57.686 57.686 57.435 0.251 RESID 140 (E): CB 30.504 30.504 30.165 0.339 RESID 140 (E): H 8.811 8.811 8.562 0.249 RESID 141 (L): N 121.782 121.782 117.759 4.023 RESID 141 (L): HA 4.452 4.452 4.887 -0.435 RESID 141 (L): CA 55.216 55.216 53.276 1.940 RESID 141 (L): CB 43.211 43.211 43.377 -0.167 RESID 141 (L): H 9.291 9.291 7.892 1.399 RESID 142 (G): N 125.924 125.924 106.173 19.751 RESID 142 (G): CA 44.571 44.571 44.893 -0.322 RESID 142 (G): H 7.060 7.060 8.363 -1.303 RESID 143 (N): N 117.181 117.181 120.131 -2.950 RESID 143 (N): HA 5.902 5.902 4.704 1.198 RESID 143 (N): CA 52.908 52.908 54.647 -1.739 RESID 143 (N): CB 40.333 40.333 38.840 1.494 RESID 143 (N): H 8.472 8.472 8.443 0.029 RESID 144 (M): N 117.970 117.970 122.147 -4.177 RESID 144 (M): HA 4.747 4.747 4.862 -0.115 RESID 144 (M): CA 56.085 56.085 54.221 1.864 RESID 144 (M): CB 36.425 36.425 36.099 0.326 RESID 144 (M): H 9.270 9.270 8.295 0.975 RESID 145 (R): N 125.032 125.032 120.381 4.651 RESID 145 (R): HA 4.275 4.275 4.023 0.252 RESID 145 (R): CA 58.881 58.881 58.367 0.513 RESID 145 (R): CB 31.307 31.307 30.721 0.585 RESID 145 (R): H 9.085 9.085 8.601 0.484 RESID 146 (Q): N 112.668 112.668 116.713 -4.045 RESID 146 (Q): HA 4.904 4.904 3.977 0.927 RESID 146 (Q): CA 54.355 54.355 54.460 -0.105 RESID 146 (Q): CB 31.933 31.933 30.993 0.940 RESID 146 (Q): H 7.599 7.599 7.591 0.008 RESID 147 (L): N 122.152 122.152 127.934 -5.782 RESID 147 (L): HA 4.023 4.023 4.197 -0.174 RESID 147 (L): CA 53.221 53.221 55.482 -2.261 RESID 147 (L): CB 43.702 43.702 42.388 1.314 RESID 147 (L): H 8.130 8.130 8.226 -0.096 RESID 148 (D): N 124.520 124.520 127.018 -2.498 RESID 148 (D): HA 3.921 3.921 4.562 -0.641 RESID 148 (D): CA 53.321 53.321 53.201 0.120 RESID 148 (D): CB 41.456 41.456 41.473 -0.017 RESID 148 (D): H 8.008 8.008 8.292 -0.284 RESID 149 (L): N 124.941 124.941 122.312 2.629 RESID 149 (L): HA 3.913 3.913 4.546 -0.633 RESID 149 (L): CA 54.188 54.188 53.172 1.016 RESID 149 (L): CB 42.298 42.298 41.264 1.034 RESID 149 (L): H 8.790 8.790 8.104 0.686 RESID 150 (G): N 108.901 108.901 106.146 2.755 RESID 150 (G): CA 44.530 44.530 45.269 -0.739 RESID 150 (G): H 8.744 8.744 7.275 1.469 RESID 151 (A): N 118.338 118.338 120.025 -1.687 RESID 151 (A): HA 4.234 4.234 4.602 -0.368 RESID 151 (A): CA 52.370 52.370 49.473 2.897 RESID 151 (A): CB 19.150 19.150 21.852 -2.702 RESID 151 (A): H 8.167 8.167 7.444 0.723 RESID 152 (I): N 121.825 121.825 120.939 0.886 RESID 152 (I): HA 2.910 2.910 3.923 -1.013 RESID 152 (I): CA 65.565 65.565 64.522 1.043 RESID 152 (I): CB 39.588 39.588 38.739 0.849 RESID 152 (I): H 8.269 8.269 8.100 0.169 RESID 153 (Y): N 109.544 109.544 117.565 -8.021 RESID 153 (Y): HA 4.119 4.119 4.394 -0.275 RESID 153 (Y): CA 59.598 59.598 59.017 0.581 RESID 153 (Y): CB 37.358 37.358 38.207 -0.849 RESID 153 (Y): H 6.757 6.757 7.947 -1.190 RESID 154 (D): N 117.255 117.255 119.558 -2.303 RESID 154 (D): HA 4.704 4.704 4.578 0.126 RESID 154 (D): CA 54.897 54.897 51.689 3.208 RESID 154 (D): CB 40.733 40.733 39.980 0.753 RESID 154 (D): H 7.092 7.092 7.232 -0.140 RESID 155 (D): N 115.759 115.759 119.502 -3.743 RESID 155 (D): HA 4.233 4.233 4.503 -0.270 RESID 155 (D): CA 55.500 55.500 53.818 1.682 RESID 155 (D): CB 39.467 39.467 40.088 -0.621 RESID 155 (D): H 7.855 7.855 7.576 0.279 RESID 156 (P): HA 4.151 4.151 4.193 -0.042 RESID 156 (P): CA 64.485 64.485 64.506 -0.021 RESID 156 (P): CB 31.692 31.692 31.874 -0.182 RESID 157 (R): N 115.980 115.980 115.833 0.147 RESID 157 (R): HA 5.141 5.141 4.039 1.102 RESID 157 (R): CA 54.793 54.793 57.037 -2.244 RESID 157 (R): CB 34.607 34.607 27.108 7.499 RESID 157 (R): H 7.888 7.888 8.018 -0.130 RESID 158 (G): N 106.901 106.901 104.787 2.114 RESID 158 (G): CA 45.611 45.611 43.215 2.396 RESID 158 (G): H 8.344 8.344 7.736 0.608 RESID 159 (T): N 116.699 116.699 114.088 2.611 RESID 159 (T): CA 63.319 63.319 61.114 2.205 RESID 159 (T): CB 69.870 69.870 68.378 1.492 RESID 159 (T): H 8.228 8.228 8.037 0.191 RESID 160 (Y): N 123.979 123.979 126.359 -2.380 RESID 160 (Y): HA 5.354 5.354 4.692 0.662 RESID 160 (Y): CA 57.629 57.629 56.501 1.128 RESID 160 (Y): CB 43.854 43.854 42.293 1.561 RESID 160 (Y): H 8.782 8.782 8.794 -0.012 RESID 161 (T): N 115.752 115.752 115.289 0.463 RESID 161 (T): HA 5.509 5.509 5.086 0.423 RESID 161 (T): CA 61.354 61.354 61.896 -0.542 RESID 161 (T): CB 73.921 73.921 70.648 3.273 RESID 161 (T): H 9.096 9.096 8.828 0.268 RESID 162 (C): N 119.476 119.476 125.336 -5.860 RESID 162 (C): HA 4.533 4.533 4.915 -0.382 RESID 162 (C): CA 52.737 52.737 58.794 -6.057 RESID 162 (C): CB 43.843 43.843 29.755 14.088 RESID 162 (C): H 8.580 8.580 9.132 -0.552 RESID 163 (Q): N 120.977 120.977 122.898 -1.921 RESID 163 (Q): HA 4.948 4.948 4.492 0.456 RESID 163 (Q): CA 55.216 55.216 55.325 -0.109 RESID 163 (Q): CB 33.242 33.242 32.886 0.356 RESID 163 (Q): H 9.218 9.218 8.284 0.934 RESID 164 (R): N 123.963 123.963 118.784 5.179 RESID 164 (R): HA 4.218 4.218 4.334 -0.116 RESID 164 (R): CA 57.103 57.103 57.505 -0.402 RESID 164 (R): CB 32.737 32.737 30.610 2.127 RESID 164 (R): H 8.546 8.546 8.041 0.505 RESID 165 (D): N 115.195 115.195 117.099 -1.904 RESID 165 (D): HA 4.669 4.669 4.721 -0.052 RESID 165 (D): CA 53.932 53.932 51.888 2.045 RESID 165 (D): CB 41.643 41.643 43.719 -2.076 RESID 165 (D): H 8.040 8.040 7.460 0.580 RESID 166 (E): N 113.922 113.922 118.900 -4.978 RESID 166 (E): HA 3.749 3.749 4.035 -0.286 RESID 166 (E): CA 59.194 59.194 59.233 -0.038 RESID 166 (E): CB 29.486 29.486 29.785 -0.299 RESID 166 (E): H 8.745 8.745 8.731 0.014 RESID 167 (N): N 113.556 113.556 119.220 -5.664 RESID 167 (N): HA 4.600 4.600 4.625 -0.025 RESID 167 (N): CA 54.283 54.283 52.844 1.438 RESID 167 (N): CB 40.577 40.577 37.035 3.542 RESID 167 (N): H 8.540 8.540 8.533 0.007 RESID 168 (V): N 120.903 120.903 115.326 5.577 RESID 168 (V): HA 3.942 3.942 3.922 0.020 RESID 168 (V): CA 63.171 63.171 63.656 -0.485 RESID 168 (V): CB 32.901 32.901 31.468 1.433 RESID 168 (V): H 7.818 7.818 7.559 0.259 RESID 169 (N): N 120.789 120.789 121.421 -0.632 RESID 169 (N): HA 4.963 4.963 4.608 0.355 RESID 169 (N): CA 52.727 52.727 53.534 -0.807 RESID 169 (N): CB 42.240 42.240 40.263 1.977 RESID 169 (N): H 8.104 8.104 8.330 -0.226 RESID 170 (S): N 111.999 111.999 117.071 -5.072 RESID 170 (S): HA 4.505 4.505 4.498 0.007 RESID 170 (S): CA 59.066 59.066 59.293 -0.227 RESID 170 (S): CB 65.677 65.677 62.859 2.818 RESID 170 (S): H 8.104 8.104 8.152 -0.048 RESID 171 (T): N 121.052 121.052 125.576 -4.524 RESID 171 (T): HA 5.430 5.430 4.686 0.744 RESID 171 (T): CA 62.194 62.194 62.889 -0.695 RESID 171 (T): CB 72.220 72.220 69.079 3.141 RESID 171 (T): H 8.397 8.397 8.377 0.020 RESID 172 (L): N 130.063 130.063 128.652 1.411 RESID 172 (L): HA 4.718 4.718 4.751 -0.033 RESID 172 (L): CA 54.832 54.832 53.849 0.983 RESID 172 (L): CB 48.599 48.599 43.170 5.429 RESID 172 (L): H 9.515 9.515 8.745 0.770 RESID 173 (H): CB 27.207 27.207 30.161 -2.954 RESID 176 (Y): N 130.457 130.457 120.384 10.073 RESID 176 (Y): HA 4.886 4.886 5.246 -0.360 RESID 176 (Y): CA 57.628 57.628 55.318 2.310 RESID 176 (Y): CB 40.201 40.201 40.856 -0.655 RESID 176 (Y): H 7.851 7.851 7.917 -0.066 RESID 177 (R): N 123.397 123.397 121.329 2.068 RESID 177 (R): HA 4.211 4.211 4.561 -0.350 RESID 177 (R): CA 55.855 55.855 55.695 0.160 RESID 177 (R): CB 31.076 31.076 31.730 -0.654 RESID 177 (R): H 8.591 8.591 8.836 -0.245 N HA C CA CB H RESID 6 (Q): -2.005 0.086 ----- 0.923 -0.675 -0.287 RESID 7 (E): 0.248 -0.501 ----- 1.762 0.910 -0.256 RESID 8 (E): -3.602 0.380 ----- -3.625 3.915 -0.648 RESID 9 (F): 4.186 ----- ----- ----- ----- 0.734 RESID 10 (A): 0.072 0.602 ----- -1.333 3.070 -0.527 RESID 11 (V): 1.811 -1.076 ----- 1.562 1.348 0.266 RESID 12 (E): -0.463 -0.162 ----- -0.141 1.262 -0.123 RESID 13 (I): -1.608 0.301 ----- -1.062 0.941 0.053 RESID 14 (S): 0.469 -0.025 ----- -1.851 -0.955 -0.191 RESID 15 (G): ----- ----- ----- 1.443 ----- ----- RESID 16 (T): 6.685 0.360 ----- -1.608 0.527 0.194 RESID 17 (T): 2.393 -0.293 ----- 0.072 -1.737 1.221 RESID 18 (V): -0.015 -0.584 ----- 2.430 -0.392 0.273 RESID 19 (T): 1.478 ----- ----- 3.372 -1.118 -0.016 RESID 20 (I): -16.712 -1.290 ----- 0.328 -0.397 0.880 RESID 21 (T): -0.075 0.142 ----- 1.205 -0.491 0.595 RESID 22 (C): -2.497 -1.658 ----- -1.436 13.421 0.677 RESID 23 (P): ----- -0.585 ----- 1.259 0.035 ----- RESID 24 (S): -7.259 -0.046 ----- -2.854 2.384 -1.294 RESID 25 (S): 1.480 -0.003 ----- -1.880 0.267 0.914 RESID 26 (G): -1.583 ----- ----- 0.201 ----- 0.441 RESID 27 (D): -5.604 -0.130 ----- 0.480 0.389 -0.276 RESID 28 (D): -1.653 -0.199 ----- 0.631 0.575 0.116 RESID 29 (I): -1.128 -0.068 ----- -0.313 -0.507 0.267 RESID 30 (K): 3.031 0.130 ----- 0.200 0.454 0.368 RESID 31 (W): -1.387 -0.066 ----- 1.218 1.839 0.109 RESID 32 (K): 0.623 -0.380 ----- -1.949 4.582 0.384 RESID 33 (P): ----- 0.092 ----- -1.286 3.750 ----- RESID 34 (D): 5.718 0.377 ----- -1.915 0.393 -0.069 RESID 35 (P): ----- -0.146 ----- 0.618 0.796 ----- RESID 36 (A): -1.747 0.041 ----- 0.438 -0.015 -0.246 RESID 37 (L): 4.493 -0.525 ----- 2.535 -2.264 0.472 RESID 38 (G): 19.514 ----- ----- 1.367 ----- -0.100 RESID 39 (D): -0.086 -0.137 ----- 0.503 -1.704 1.057 RESID 40 (N): 3.530 -0.126 ----- -0.292 0.005 0.506 RESID 41 (N): 1.497 -0.378 ----- 2.281 -1.153 0.054 RESID 42 (K): 0.405 0.314 ----- -0.392 0.107 0.563 RESID 43 (Y): 2.441 -0.651 ----- 1.083 0.313 -0.165 RESID 44 (I): -3.371 0.553 ----- 1.399 3.973 -0.935 RESID 45 (I): -2.990 -0.236 ----- -0.347 1.290 -0.080 RESID 46 (Q): -1.665 -0.747 ----- 1.381 -2.527 -0.075 RESID 47 (N): -0.277 -0.180 ----- -0.918 0.061 0.210 RESID 48 (H): -1.280 -0.044 ----- 0.492 1.137 0.386 RESID 49 (D): 3.390 -0.528 ----- 0.459 -2.381 -0.234 RESID 50 (S): -18.304 -0.239 ----- -4.772 -1.046 -3.103 RESID 51 (S): -5.731 -0.224 ----- 0.619 -0.282 -0.557 RESID 52 (P): ----- -0.483 ----- 1.978 -0.007 ----- RESID 53 (L): 8.252 0.178 ----- -0.189 2.052 0.762 RESID 54 (T): -2.402 1.057 ----- -1.296 1.284 -0.592 RESID 55 (V): -4.317 0.541 ----- -0.878 2.858 0.860 RESID 56 (S): -7.860 0.445 ----- -0.444 3.306 0.334 RESID 57 (C): -9.567 -0.556 ----- -2.151 17.334 -0.561 RESID 58 (T): -3.041 -0.088 ----- -0.524 0.307 0.229 RESID 59 (A): -0.344 -0.219 ----- 0.392 1.736 0.512 RESID 60 (G): 0.963 ----- ----- 0.625 ----- 0.299 RESID 61 (D): -2.606 -0.495 ----- 0.830 -0.295 0.011 RESID 62 (Q): -1.229 -0.322 ----- 0.395 -1.423 0.149 RESID 63 (E): 1.757 -0.342 ----- -0.099 0.796 -0.698 RESID 64 (H): -0.385 -0.421 ----- -0.463 -0.585 0.138 RESID 65 (T): 5.214 -0.417 ----- 2.643 -0.885 -0.199 RESID 66 (M): 5.061 0.423 ----- -2.980 -1.133 0.888 RESID 67 (Y): 0.175 -0.043 ----- -1.347 1.260 0.566 RESID 68 (L): -1.700 0.034 ----- -1.064 1.865 -0.028 RESID 69 (N): 2.656 -1.108 ----- -0.692 -2.613 -0.007 RESID 70 (A): -3.327 -0.010 ----- -1.906 -1.187 0.370 RESID 71 (K): 0.646 -0.277 ----- -0.184 -0.990 0.240 RESID 72 (V): -3.809 -0.107 ----- -1.257 1.591 0.128 RESID 73 (G): -8.827 ----- ----- -0.225 ----- -0.704 RESID 74 (S): -4.805 ----- ----- 1.536 2.197 -0.028 RESID 75 (A): ----- -0.376 ----- 0.894 -0.629 ----- RESID 76 (D): -1.040 -0.630 ----- 1.908 -3.254 0.080 RESID 77 (D): ----- -1.003 ----- -0.425 ----- ----- RESID 82 (A): ----- -0.031 ----- 1.514 0.744 ----- RESID 83 (A): -1.849 0.368 ----- 1.694 ----- -0.237 RESID 96 (D): ----- -0.724 ----- 2.344 -0.416 ----- RESID 97 (G): -1.944 ----- ----- 0.947 ----- 0.190 RESID 98 (S): -3.585 -0.313 ----- 1.217 0.560 -0.223 RESID 99 (V): -4.406 -0.281 ----- 0.053 -0.240 -0.408 RESID 100 (A): 4.330 -0.389 ----- 1.041 0.248 0.505 RESID 101 (K): -0.741 0.126 ----- -0.409 2.018 -0.430 RESID 102 (L): 1.424 -0.176 ----- 0.583 2.579 -0.032 RESID 103 (G): -1.913 ----- ----- 0.435 ----- 0.590 RESID 104 (V): -0.742 0.353 ----- -0.924 1.159 -0.155 RESID 105 (H): ----- 0.024 ----- -0.143 4.595 ----- RESID 106 (G): -5.665 ----- ----- 0.997 ----- 0.655 RESID 107 (L): -2.270 -0.291 ----- 1.046 1.131 -0.044 RESID 108 (S): -0.954 -0.158 ----- -0.302 0.346 -0.024 RESID 109 (M): 2.739 0.357 ----- -0.717 0.652 -0.094 RESID 110 (S): 1.599 -0.455 ----- -0.268 -0.290 0.984 RESID 111 (V): 1.615 -0.559 ----- 1.686 -0.294 -0.320 RESID 112 (K): 3.174 -0.066 ----- 0.341 0.133 0.274 RESID 113 (E): -0.844 0.457 ----- -0.439 -1.080 -0.194 RESID 114 (V): -0.849 -0.359 ----- 2.451 1.586 0.336 RESID 115 (S): ----- -0.375 ----- -1.304 -0.111 ----- RESID 116 (G): 13.833 ----- ----- -0.161 ----- -0.068 RESID 117 (K): 1.156 -0.114 ----- 0.547 -0.142 -0.299 RESID 118 (V): 0.477 -0.535 ----- 0.812 1.001 -0.462 RESID 119 (F): -4.357 -0.178 ----- -0.129 1.595 0.122 RESID 120 (L): -1.899 0.435 ----- -0.693 -0.332 -0.350 RESID 121 (Q): -1.839 -0.816 ----- 0.404 0.784 -0.103 RESID 122 (C): 2.750 0.529 ----- -2.455 13.760 0.975 RESID 123 (Q): -5.535 -0.018 ----- 0.780 2.648 -0.246 RESID 124 (E): -3.195 -0.365 ----- 0.011 1.355 -0.110 RESID 132 (Y): 2.857 -0.379 ----- -1.686 ----- 0.268 RESID 133 (L): -0.340 0.033 ----- 0.986 0.139 -0.404 RESID 134 (W): 2.079 0.415 ----- -0.018 -0.380 0.778 RESID 135 (K): -10.008 0.221 ----- 0.838 1.373 0.237 RESID 136 (K): -5.219 0.475 ----- -0.108 0.754 0.693 RESID 137 (G): 6.092 ----- ----- 0.430 ----- 0.294 RESID 138 (K): 6.333 0.074 ----- 1.146 -0.311 0.993 RESID 139 (E): 2.086 -0.209 ----- 1.736 -0.147 0.525 RESID 140 (E): -0.915 0.244 ----- 0.251 0.339 0.249 RESID 141 (L): 4.023 -0.435 ----- 1.940 -0.167 1.399 RESID 142 (G): 19.751 ----- ----- -0.322 ----- -1.303 RESID 143 (N): -2.950 1.198 ----- -1.739 1.494 0.029 RESID 144 (M): -4.177 -0.115 ----- 1.864 0.326 0.975 RESID 145 (R): 4.651 0.252 ----- 0.513 0.585 0.484 RESID 146 (Q): -4.045 0.927 ----- -0.105 0.940 0.008 RESID 147 (L): -5.782 -0.174 ----- -2.261 1.314 -0.096 RESID 148 (D): -2.498 -0.641 ----- 0.120 -0.017 -0.284 RESID 149 (L): 2.629 -0.633 ----- 1.016 1.034 0.686 RESID 150 (G): 2.755 ----- ----- -0.739 ----- 1.469 RESID 151 (A): -1.687 -0.368 ----- 2.897 -2.702 0.723 RESID 152 (I): 0.886 -1.013 ----- 1.043 0.849 0.169 RESID 153 (Y): -8.021 -0.275 ----- 0.581 -0.849 -1.190 RESID 154 (D): -2.303 0.126 ----- 3.208 0.753 -0.140 RESID 155 (D): -3.743 -0.270 ----- 1.682 -0.621 0.279 RESID 156 (P): ----- -0.042 ----- -0.021 -0.182 ----- RESID 157 (R): 0.147 1.102 ----- -2.244 7.499 -0.130 RESID 158 (G): 2.114 ----- ----- 2.396 ----- 0.608 RESID 159 (T): 2.611 ----- ----- 2.205 1.492 0.191 RESID 160 (Y): -2.380 0.662 ----- 1.128 1.561 -0.012 RESID 161 (T): 0.463 0.423 ----- -0.542 3.273 0.268 RESID 162 (C): -5.860 -0.382 ----- -6.057 14.088 -0.552 RESID 163 (Q): -1.921 0.456 ----- -0.109 0.356 0.934 RESID 164 (R): 5.179 -0.116 ----- -0.402 2.127 0.505 RESID 165 (D): -1.904 -0.052 ----- 2.045 -2.076 0.580 RESID 166 (E): -4.978 -0.286 ----- -0.038 -0.299 0.014 RESID 167 (N): -5.664 -0.025 ----- 1.438 3.542 0.007 RESID 168 (V): 5.577 0.020 ----- -0.485 1.433 0.259 RESID 169 (N): -0.632 0.355 ----- -0.807 1.977 -0.226 RESID 170 (S): -5.072 0.007 ----- -0.227 2.818 -0.048 RESID 171 (T): -4.524 0.744 ----- -0.695 3.141 0.020 RESID 172 (L): 1.411 -0.033 ----- 0.983 5.429 0.770 RESID 173 (H): ----- ----- ----- ----- -2.954 ----- RESID 176 (Y): 10.073 -0.360 ----- 2.310 -0.655 -0.066 RESID 177 (R): 2.068 -0.350 ----- 0.160 -0.654 -0.245 DATA CS_STAT_INFO N RMS: 5.008 ppm Count: 134 Average Difference: 0.436 +/- 5.007 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 157 Average Difference: 0.083 +/- 0.435 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: 1.481 ppm Count: 146 Average Difference: -0.159 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 3.145 ppm Count: 130 Average Difference: -1.033 +/- 2.982 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 134 Average Difference: -0.111 +/- 0.575 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 44.752 0.911 RESID 6 (Q): N 117.952 117.952 118.407 -0.455 RESID 6 (Q): HA 4.199 4.199 4.144 0.055 RESID 6 (Q): CA 55.767 55.767 56.226 -0.459 RESID 6 (Q): CB 30.183 30.183 28.971 1.212 RESID 6 (Q): H 8.143 8.143 8.561 -0.418 RESID 7 (E): N 120.150 120.150 120.612 -0.462 RESID 7 (E): HA 4.090 4.090 4.414 -0.324 RESID 7 (E): CA 57.080 57.080 56.178 0.902 RESID 7 (E): CB 30.461 30.461 28.553 1.907 RESID 7 (E): H 8.468 8.468 8.808 -0.340 RESID 8 (E): N 117.498 117.498 119.302 -1.804 RESID 8 (E): HA 4.440 4.440 4.064 0.376 RESID 8 (E): CA 55.256 55.256 58.206 -2.950 RESID 8 (E): CB 33.805 33.805 29.719 4.086 RESID 8 (E): H 7.997 7.997 8.417 -0.420 RESID 9 (F): N 121.043 121.043 117.287 3.756 RESID 9 (F): H 8.459 8.459 7.635 0.824 RESID 10 (A): N 120.252 120.252 120.402 -0.150 RESID 10 (A): HA 4.602 4.602 3.962 0.640 RESID 10 (A): CA 51.150 51.150 52.551 -1.401 RESID 10 (A): CB 21.300 21.300 17.147 4.153 RESID 10 (A): H 7.566 7.566 8.080 -0.514 RESID 11 (V): N 119.476 119.476 116.437 3.039 RESID 11 (V): HA 4.234 4.234 4.900 -0.666 RESID 11 (V): CA 61.953 61.953 60.337 1.616 RESID 11 (V): CB 35.067 35.067 32.796 2.271 RESID 11 (V): H 8.440 8.440 7.980 0.460 RESID 12 (E): N 126.837 126.837 127.458 -0.621 RESID 12 (E): HA 4.548 4.548 4.675 -0.127 RESID 12 (E): CA 55.013 55.013 55.123 -0.110 RESID 12 (E): CB 33.523 33.523 32.224 1.299 RESID 12 (E): H 8.787 8.787 8.707 0.080 RESID 13 (I): N 124.712 124.712 125.926 -1.214 RESID 13 (I): HA 4.508 4.508 4.132 0.376 RESID 13 (I): CA 60.600 60.600 61.639 -1.040 RESID 13 (I): CB 39.900 39.900 38.617 1.283 RESID 13 (I): H 8.753 8.753 8.688 0.065 RESID 14 (S): N 121.782 121.782 122.744 -0.962 RESID 14 (S): HA 4.607 4.607 4.615 -0.008 RESID 14 (S): CA 56.398 56.398 56.257 0.141 RESID 14 (S): CB 63.918 63.918 62.728 1.190 RESID 14 (S): H 8.475 8.475 8.689 -0.214 RESID 15 (G): CA 47.494 47.494 47.139 0.355 RESID 16 (T): N 114.515 114.515 117.772 -3.257 RESID 16 (T): HA 4.197 4.197 4.573 -0.376 RESID 16 (T): CA 61.600 61.600 61.365 0.235 RESID 16 (T): CB 68.800 68.800 69.558 -0.758 RESID 16 (T): H 8.636 8.636 7.970 0.666 RESID 17 (T): N 118.332 118.332 118.984 -0.652 RESID 17 (T): HA 5.004 5.004 5.160 -0.156 RESID 17 (T): CA 62.095 62.095 62.449 -0.354 RESID 17 (T): CB 70.105 70.105 71.799 -1.694 RESID 17 (T): H 8.353 8.353 7.472 0.881 RESID 18 (V): N 127.794 127.794 129.162 -1.368 RESID 18 (V): HA 4.580 4.580 5.120 -0.540 RESID 18 (V): CA 61.299 61.299 58.986 2.313 RESID 18 (V): CB 34.365 34.365 35.635 -1.270 RESID 18 (V): H 8.843 8.843 8.596 0.247 RESID 19 (T): N 121.651 121.651 121.690 -0.039 RESID 19 (T): CA 62.635 62.635 59.610 3.025 RESID 19 (T): CB 69.854 69.854 70.860 -1.006 RESID 19 (T): H 8.953 8.953 9.110 -0.157 RESID 20 (I): N 106.781 106.781 119.175 -12.394 RESID 20 (I): HA 4.063 4.063 4.881 -0.818 RESID 20 (I): CA 60.315 60.315 60.055 0.260 RESID 20 (I): CB 41.200 41.200 42.671 -1.471 RESID 20 (I): H 9.426 9.426 8.400 1.026 RESID 21 (T): N 121.256 121.256 118.033 3.223 RESID 21 (T): HA 5.160 5.160 5.183 -0.023 RESID 21 (T): CA 62.116 62.116 60.661 1.455 RESID 21 (T): CB 70.105 70.105 71.410 -1.305 RESID 21 (T): H 9.245 9.245 9.155 0.090 RESID 22 (C): N 123.311 123.311 125.686 -2.375 RESID 22 (C): HA 2.721 2.721 4.358 -1.637 RESID 22 (C): CA 53.933 53.933 55.324 -1.391 RESID 22 (C): CB 41.093 41.093 27.032 14.061 RESID 22 (C): H 8.930 8.930 8.326 0.604 RESID 23 (P): HA 3.670 3.670 4.142 -0.472 RESID 23 (P): CA 64.466 64.466 63.377 1.089 RESID 23 (P): CB 31.647 31.647 31.467 0.180 RESID 24 (S): N 107.893 107.893 116.097 -8.204 RESID 24 (S): HA 4.289 4.289 4.229 0.060 RESID 24 (S): CA 58.121 58.121 60.864 -2.743 RESID 24 (S): CB 65.762 65.762 62.386 3.376 RESID 24 (S): H 6.307 6.307 7.619 -1.312 RESID 25 (S): N 113.836 113.836 117.222 -3.386 RESID 25 (S): HA 4.469 4.469 4.471 -0.002 RESID 25 (S): CA 57.103 57.103 58.765 -1.662 RESID 25 (S): CB 65.185 65.185 65.308 -0.123 RESID 25 (S): H 8.121 8.121 8.113 0.008 RESID 26 (G): N 107.245 107.245 109.698 -2.453 RESID 26 (G): CA 45.276 45.276 45.363 -0.087 RESID 26 (G): H 8.194 8.194 8.406 -0.212 RESID 27 (D): N 116.002 116.002 121.222 -5.220 RESID 27 (D): HA 4.469 4.469 4.569 -0.100 RESID 27 (D): CA 55.223 55.223 55.091 0.132 RESID 27 (D): CB 41.908 41.908 41.241 0.667 RESID 27 (D): H 8.186 8.186 8.452 -0.266 RESID 28 (D): N 117.805 117.805 119.733 -1.928 RESID 28 (D): HA 4.505 4.505 4.745 -0.240 RESID 28 (D): CA 53.814 53.814 53.212 0.602 RESID 28 (D): CB 40.890 40.890 40.935 -0.045 RESID 28 (D): H 8.319 8.319 8.042 0.277 RESID 29 (I): N 120.506 120.506 122.628 -2.122 RESID 29 (I): HA 4.190 4.190 4.062 0.128 RESID 29 (I): CA 61.156 61.156 60.972 0.184 RESID 29 (I): CB 38.367 38.367 38.510 -0.143 RESID 29 (I): H 7.913 7.913 8.657 -0.744 RESID 30 (K): N 125.490 125.490 125.411 0.079 RESID 30 (K): HA 4.766 4.766 4.627 0.139 RESID 30 (K): CA 54.753 54.753 54.627 0.126 RESID 30 (K): CB 35.485 35.485 33.297 2.188 RESID 30 (K): H 8.177 8.177 7.864 0.313 RESID 31 (W): N 121.968 121.968 125.810 -3.842 RESID 31 (W): HA 5.298 5.298 5.210 0.088 RESID 31 (W): CA 57.573 57.573 56.565 1.008 RESID 31 (W): CB 34.076 34.076 31.341 2.735 RESID 31 (W): H 8.752 8.752 8.793 -0.041 RESID 32 (K): N 118.343 118.343 117.616 0.727 RESID 32 (K): HA 4.223 4.223 4.567 -0.344 RESID 32 (K): CA 54.597 54.597 56.642 -2.045 RESID 32 (K): CB 35.485 35.485 31.036 4.449 RESID 32 (K): H 8.876 8.876 8.412 0.464 RESID 33 (P): HA 4.297 4.297 4.212 0.085 RESID 33 (P): CA 64.292 64.292 65.157 -0.865 RESID 33 (P): CB 35.492 35.492 31.807 3.685 RESID 34 (D): N 119.044 119.044 114.792 4.252 RESID 34 (D): HA 5.342 5.342 4.998 0.344 RESID 34 (D): CA 50.951 50.951 52.282 -1.331 RESID 34 (D): CB 42.122 42.122 41.134 0.988 RESID 34 (D): H 8.039 8.039 8.332 -0.293 RESID 35 (P): HA 4.334 4.334 4.474 -0.140 RESID 35 (P): CA 65.137 65.137 64.489 0.648 RESID 35 (P): CB 32.892 32.892 32.060 0.832 RESID 36 (A): N 117.764 117.764 119.906 -2.142 RESID 36 (A): HA 4.127 4.127 4.108 0.019 RESID 36 (A): CA 54.475 54.475 53.746 0.729 RESID 36 (A): CB 18.915 18.915 18.909 0.006 RESID 36 (A): H 8.126 8.126 7.971 0.155 RESID 37 (L): N 115.927 115.927 111.387 4.540 RESID 37 (L): HA 3.920 3.920 4.486 -0.566 RESID 37 (L): CA 55.427 55.427 52.778 2.649 RESID 37 (L): CB 38.577 38.577 41.218 -2.641 RESID 37 (L): H 7.576 7.576 7.203 0.373 RESID 38 (G): N 127.283 127.283 107.921 19.362 RESID 38 (G): CA 45.399 45.399 43.987 1.412 RESID 38 (G): H 7.341 7.341 7.529 -0.188 RESID 39 (D): N 122.925 122.925 124.542 -1.617 RESID 39 (D): HA 4.559 4.559 4.713 -0.154 RESID 39 (D): CA 53.733 53.733 52.982 0.751 RESID 39 (D): CB 42.088 42.088 44.141 -2.053 RESID 39 (D): H 9.095 9.095 8.156 0.939 RESID 40 (N): N 122.444 122.444 120.871 1.573 RESID 40 (N): HA 4.325 4.325 4.430 -0.105 RESID 40 (N): CA 56.339 56.339 56.301 0.038 RESID 40 (N): CB 38.437 38.437 38.189 0.248 RESID 40 (N): H 9.267 9.267 9.019 0.248 RESID 41 (N): N 119.328 119.328 112.263 7.065 RESID 41 (N): HA 4.434 4.434 4.870 -0.436 RESID 41 (N): CA 55.053 55.053 52.559 2.494 RESID 41 (N): CB 37.768 37.768 40.480 -2.712 RESID 41 (N): H 8.661 8.661 8.363 0.298 RESID 42 (K): N 119.592 119.592 121.640 -2.048 RESID 42 (K): HA 5.586 5.586 5.136 0.450 RESID 42 (K): CA 54.984 54.984 55.513 -0.529 RESID 42 (K): CB 36.822 36.822 34.688 2.134 RESID 42 (K): H 8.195 8.195 7.568 0.627 RESID 43 (Y): N 123.577 123.577 129.507 -5.930 RESID 43 (Y): HA 3.775 3.775 4.139 -0.364 RESID 43 (Y): CA 57.373 57.373 56.730 0.643 RESID 43 (Y): CB 40.262 40.262 37.940 2.322 RESID 43 (Y): H 8.661 8.661 8.511 0.150 RESID 44 (I): N 124.735 124.735 127.553 -2.818 RESID 44 (I): HA 4.559 4.559 4.022 0.537 RESID 44 (I): CA 61.213 61.213 59.434 1.779 RESID 44 (I): CB 40.192 40.192 38.309 1.883 RESID 44 (I): H 7.239 7.239 7.653 -0.414 RESID 45 (I): N 126.245 126.245 126.602 -0.357 RESID 45 (I): HA 3.874 3.874 4.322 -0.448 RESID 45 (I): CA 60.552 60.552 60.317 0.235 RESID 45 (I): CB 39.520 39.520 39.573 -0.053 RESID 45 (I): H 8.984 8.984 8.473 0.511 RESID 46 (Q): N 122.581 122.581 124.914 -2.333 RESID 46 (Q): HA 4.199 4.199 4.649 -0.450 RESID 46 (Q): CA 56.207 56.207 54.737 1.470 RESID 46 (Q): CB 30.136 30.136 32.510 -2.374 RESID 46 (Q): H 8.356 8.356 8.512 -0.156 RESID 47 (N): N 116.902 116.902 118.133 -1.231 RESID 47 (N): HA 4.208 4.208 4.282 -0.074 RESID 47 (N): CA 53.420 53.420 54.482 -1.062 RESID 47 (N): CB 37.945 37.945 38.203 -0.258 RESID 47 (N): H 9.115 9.115 8.808 0.307 RESID 48 (H): N 117.711 117.711 118.209 -0.498 RESID 48 (H): HA 4.352 4.352 4.392 -0.040 RESID 48 (H): CA 57.673 57.673 57.667 0.006 RESID 48 (H): CB 32.048 32.048 30.756 1.292 RESID 48 (H): H 8.727 8.727 8.016 0.711 RESID 49 (D): N 124.049 124.049 121.999 2.050 RESID 49 (D): HA 4.199 4.199 4.696 -0.497 RESID 49 (D): CA 53.810 53.810 52.804 1.006 RESID 49 (D): CB 41.232 41.232 43.925 -2.692 RESID 49 (D): H 7.339 7.339 7.724 -0.385 RESID 50 (S): N 100.425 100.425 119.814 -19.389 RESID 50 (S): HA 4.100 4.100 4.316 -0.216 RESID 50 (S): CA 54.542 54.542 59.545 -5.003 RESID 50 (S): CB 61.489 61.489 62.079 -0.590 RESID 50 (S): H 5.420 5.420 8.546 -3.126 RESID 51 (S): N 115.785 115.785 121.364 -5.579 RESID 51 (S): HA 4.619 4.619 4.887 -0.268 RESID 51 (S): CA 57.320 57.320 56.672 0.648 RESID 51 (S): CB 63.171 63.171 63.478 -0.307 RESID 51 (S): H 7.543 7.543 8.046 -0.503 RESID 52 (P): HA 4.443 4.443 5.043 -0.600 RESID 52 (P): CA 63.741 63.741 61.699 2.042 RESID 52 (P): CB 32.821 32.821 33.076 -0.255 RESID 53 (L): N 120.506 120.506 111.049 9.457 RESID 53 (L): HA 4.525 4.525 4.341 0.184 RESID 53 (L): CA 54.700 54.700 54.873 -0.173 RESID 53 (L): CB 46.300 46.300 44.238 2.062 RESID 53 (L): H 8.243 8.243 7.516 0.727 RESID 54 (T): N 116.375 116.375 117.415 -1.040 RESID 54 (T): HA 5.307 5.307 4.254 1.053 RESID 54 (T): CA 61.956 61.956 62.949 -0.993 RESID 54 (T): CB 70.170 70.170 69.044 1.126 RESID 54 (T): H 7.839 7.839 8.404 -0.565 RESID 55 (V): N 123.311 123.311 127.720 -4.409 RESID 55 (V): HA 4.766 4.766 4.241 0.525 RESID 55 (V): CA 59.677 59.677 60.483 -0.807 RESID 55 (V): CB 35.987 35.987 33.026 2.961 RESID 55 (V): H 8.941 8.941 8.082 0.859 RESID 56 (S): N 115.664 115.664 123.933 -8.269 RESID 56 (S): HA 5.811 5.811 5.443 0.368 RESID 56 (S): CA 56.606 56.606 56.526 0.080 RESID 56 (S): CB 67.712 67.712 64.410 3.302 RESID 56 (S): H 8.748 8.748 8.516 0.232 RESID 57 (C): N 113.093 113.093 122.628 -9.535 RESID 57 (C): HA 4.956 4.956 5.501 -0.545 RESID 57 (C): CA 53.136 53.136 55.204 -2.068 RESID 57 (C): CB 48.859 48.859 31.332 17.527 RESID 57 (C): H 8.766 8.766 9.340 -0.574 RESID 58 (T): N 115.221 115.221 118.064 -2.843 RESID 58 (T): HA 4.829 4.829 4.879 -0.050 RESID 58 (T): CA 61.394 61.394 62.050 -0.656 RESID 58 (T): CB 70.872 70.872 70.944 -0.072 RESID 58 (T): H 8.440 8.440 8.058 0.382 RESID 59 (A): N 128.540 128.540 129.022 -0.482 RESID 59 (A): HA 4.442 4.442 4.630 -0.188 RESID 59 (A): CA 50.661 50.661 50.538 0.123 RESID 59 (A): CB 21.230 21.230 19.386 1.844 RESID 59 (A): H 8.489 8.489 8.122 0.367 RESID 60 (G): N 114.199 114.199 113.656 0.543 RESID 60 (G): CA 47.668 47.668 47.223 0.445 RESID 60 (G): H 9.072 9.072 8.744 0.328 RESID 61 (D): N 122.847 122.847 125.610 -2.763 RESID 61 (D): HA 4.352 4.352 4.823 -0.471 RESID 61 (D): CA 54.605 54.605 53.750 0.855 RESID 61 (D): CB 41.278 41.278 41.569 -0.291 RESID 61 (D): H 8.553 8.553 8.463 0.090 RESID 62 (Q): N 117.800 117.800 118.451 -0.651 RESID 62 (Q): HA 4.190 4.190 4.544 -0.354 RESID 62 (Q): CA 55.357 55.357 54.779 0.578 RESID 62 (Q): CB 31.276 31.276 33.035 -1.759 RESID 62 (Q): H 7.703 7.703 7.507 0.196 RESID 63 (E): N 123.165 123.165 120.787 2.378 RESID 63 (E): HA 4.640 4.640 5.083 -0.443 RESID 63 (E): CA 55.465 55.465 55.478 -0.013 RESID 63 (E): CB 32.603 32.603 32.614 -0.011 RESID 63 (E): H 8.143 8.143 8.528 -0.385 RESID 64 (H): N 125.182 125.182 125.080 0.102 RESID 64 (H): HA 4.764 4.764 4.940 -0.176 RESID 64 (H): CA 55.277 55.277 55.625 -0.348 RESID 64 (H): CB 33.100 33.100 33.712 -0.612 RESID 64 (H): H 8.925 8.925 9.330 -0.405 RESID 65 (T): N 120.044 120.044 114.945 5.099 RESID 65 (T): HA 4.996 4.996 5.787 -0.791 RESID 65 (T): CA 63.303 63.303 60.565 2.738 RESID 65 (T): CB 71.145 71.145 72.097 -0.952 RESID 65 (T): H 9.376 9.376 9.514 -0.138 RESID 66 (M): N 126.414 126.414 121.977 4.437 RESID 66 (M): HA 5.512 5.512 5.074 0.438 RESID 66 (M): CA 52.610 52.610 55.602 -2.992 RESID 66 (M): CB 36.065 36.065 36.998 -0.933 RESID 66 (M): H 9.422 9.422 8.826 0.596 RESID 67 (Y): N 124.879 124.879 125.992 -1.113 RESID 67 (Y): HA 4.807 4.807 4.780 0.027 RESID 67 (Y): CA 57.601 57.601 59.167 -1.566 RESID 67 (Y): CB 40.700 40.700 39.092 1.608 RESID 67 (Y): H 9.023 9.023 8.335 0.688 RESID 68 (L): N 127.991 127.991 129.890 -1.899 RESID 68 (L): HA 4.783 4.783 4.641 0.142 RESID 68 (L): CA 52.795 52.795 53.672 -0.877 RESID 68 (L): CB 44.966 44.966 41.734 3.232 RESID 68 (L): H 8.714 8.714 8.791 -0.077 RESID 69 (N): N 125.992 125.992 123.340 2.652 RESID 69 (N): HA 4.458 4.458 5.613 -1.155 RESID 69 (N): CA 51.307 51.307 52.167 -0.860 RESID 69 (N): CB 37.896 37.896 40.674 -2.778 RESID 69 (N): H 8.369 8.369 8.240 0.129 RESID 70 (A): N 122.336 122.336 125.269 -2.933 RESID 70 (A): HA 4.712 4.712 4.816 -0.104 RESID 70 (A): CA 50.121 50.121 51.993 -1.872 RESID 70 (A): CB 21.166 21.166 22.159 -0.993 RESID 70 (A): H 8.581 8.581 8.293 0.288 RESID 71 (K): N 120.661 120.661 119.671 0.990 RESID 71 (K): HA 4.307 4.307 4.675 -0.368 RESID 71 (K): CA 54.956 54.956 55.108 -0.152 RESID 71 (K): CB 32.867 32.867 34.262 -1.395 RESID 71 (K): H 8.558 8.558 8.374 0.184 RESID 72 (V): N 114.526 114.526 118.886 -4.360 RESID 72 (V): HA 4.379 4.379 4.295 0.084 RESID 72 (V): CA 59.763 59.763 61.188 -1.425 RESID 72 (V): CB 34.225 34.225 33.244 0.981 RESID 72 (V): H 8.384 8.384 8.301 0.083 RESID 73 (G): N 107.198 107.198 113.285 -6.087 RESID 73 (G): CA 45.354 45.354 44.813 0.541 RESID 73 (G): H 8.036 8.036 8.418 -0.382 RESID 74 (S): N 113.743 113.743 117.343 -3.600 RESID 74 (S): CA 58.043 58.043 59.528 -1.485 RESID 74 (S): CB 64.622 64.622 62.949 1.673 RESID 74 (S): H 8.292 8.292 8.464 -0.172 RESID 75 (A): HA 4.145 4.145 4.323 -0.178 RESID 75 (A): CA 53.630 53.630 53.192 0.438 RESID 75 (A): CB 19.565 19.565 18.916 0.649 RESID 76 (D): N 117.216 117.216 121.061 -3.845 RESID 76 (D): HA 4.400 4.400 4.543 -0.143 RESID 76 (D): CA 55.110 55.110 55.378 -0.268 RESID 76 (D): CB 41.466 41.466 41.223 0.243 RESID 76 (D): H 8.189 8.189 8.733 -0.544 RESID 77 (D): HA 4.101 4.101 4.592 -0.491 RESID 77 (D): CA 53.040 53.040 54.414 -1.374 RESID 82 (A): HA 4.073 4.073 4.494 -0.421 RESID 82 (A): CA 53.462 53.462 51.542 1.920 RESID 82 (A): CB 19.492 19.492 19.590 -0.098 RESID 83 (A): N 120.555 120.555 121.294 -0.739 RESID 83 (A): HA 4.922 4.922 4.199 0.723 RESID 83 (A): CA 53.158 53.158 54.346 -1.188 RESID 83 (A): H 8.048 8.048 8.580 -0.532 RESID 96 (D): HA 4.101 4.101 4.452 -0.351 RESID 96 (D): CA 56.270 56.270 54.760 1.510 RESID 96 (D): CB 42.369 42.369 41.364 1.005 RESID 97 (G): N 106.760 106.760 111.602 -4.842 RESID 97 (G): CA 45.934 45.934 45.229 0.705 RESID 97 (G): H 8.313 8.313 8.596 -0.283 RESID 98 (S): N 114.252 114.252 115.303 -1.051 RESID 98 (S): HA 4.281 4.281 4.503 -0.222 RESID 98 (S): CA 59.061 59.061 58.536 0.525 RESID 98 (S): CB 64.152 64.152 65.009 -0.857 RESID 98 (S): H 8.179 8.179 7.836 0.343 RESID 99 (V): N 119.765 119.765 120.589 -0.824 RESID 99 (V): HA 3.993 3.993 4.370 -0.378 RESID 99 (V): CA 62.728 62.728 62.334 0.394 RESID 99 (V): CB 32.891 32.891 32.601 0.290 RESID 99 (V): H 7.978 7.978 8.077 -0.099 RESID 100 (A): N 126.348 126.348 123.486 2.862 RESID 100 (A): HA 4.119 4.119 4.640 -0.521 RESID 100 (A): CA 52.933 52.933 51.998 0.935 RESID 100 (A): CB 20.172 20.172 19.557 0.615 RESID 100 (A): H 8.244 8.244 7.943 0.301 RESID 101 (K): N 118.495 118.495 121.101 -2.606 RESID 101 (K): HA 4.227 4.227 4.617 -0.390 RESID 101 (K): CA 56.279 56.279 56.063 0.216 RESID 101 (K): CB 33.917 33.917 32.623 1.294 RESID 101 (K): H 8.105 8.105 8.320 -0.215 RESID 102 (L): N 123.225 123.225 120.337 2.888 RESID 102 (L): HA 4.240 4.240 4.421 -0.181 RESID 102 (L): CA 55.200 55.200 55.325 -0.125 RESID 102 (L): CB 43.033 43.033 42.494 0.539 RESID 102 (L): H 8.308 8.308 7.856 0.452 RESID 103 (G): N 108.552 108.552 111.446 -2.894 RESID 103 (G): CA 45.287 45.287 45.167 0.120 RESID 103 (G): H 8.286 8.286 8.274 0.012 RESID 104 (V): N 118.898 118.898 119.606 -0.708 RESID 104 (V): HA 4.386 4.386 4.360 0.026 RESID 104 (V): CA 62.978 62.978 63.222 -0.244 RESID 104 (V): CB 32.901 32.901 32.968 -0.067 RESID 104 (V): H 7.845 7.845 8.179 -0.334 RESID 105 (H): HA 4.697 4.697 4.750 -0.053 RESID 105 (H): CA 55.848 55.848 55.848 0.000 RESID 105 (H): CB 32.961 32.961 30.877 2.084 RESID 106 (G): N 108.707 108.707 106.496 2.211 RESID 106 (G): CA 45.687 45.687 44.861 0.826 RESID 106 (G): H 8.318 8.318 8.051 0.267 RESID 107 (L): N 121.670 121.670 115.171 6.499 RESID 107 (L): HA 4.402 4.402 4.820 -0.418 RESID 107 (L): CA 55.497 55.497 54.390 1.107 RESID 107 (L): CB 43.632 43.632 45.041 -1.409 RESID 107 (L): H 8.191 8.191 8.121 0.070 RESID 108 (S): N 118.838 118.838 116.091 2.747 RESID 108 (S): HA 4.704 4.704 4.728 -0.024 RESID 108 (S): CA 57.430 57.430 58.155 -0.725 RESID 108 (S): CB 65.954 65.954 65.198 0.756 RESID 108 (S): H 8.523 8.523 8.405 0.118 RESID 109 (M): N 123.671 123.671 123.249 0.422 RESID 109 (M): HA 5.118 5.118 4.762 0.356 RESID 109 (M): CA 55.146 55.146 56.191 -1.045 RESID 109 (M): CB 35.799 35.799 34.205 1.594 RESID 109 (M): H 8.351 8.351 8.433 -0.082 RESID 110 (S): N 118.211 118.211 118.623 -0.412 RESID 110 (S): HA 4.668 4.668 5.169 -0.501 RESID 110 (S): CA 57.103 57.103 56.983 0.121 RESID 110 (S): CB 66.659 66.659 67.091 -0.432 RESID 110 (S): H 9.061 9.061 8.287 0.774 RESID 111 (V): N 119.042 119.042 118.330 0.712 RESID 111 (V): HA 4.290 4.290 4.557 -0.267 RESID 111 (V): CA 61.166 61.166 60.624 0.542 RESID 111 (V): CB 33.733 33.733 32.806 0.927 RESID 111 (V): H 7.923 7.923 8.659 -0.736 RESID 112 (K): N 126.477 126.477 124.982 1.495 RESID 112 (K): HA 4.506 4.506 4.532 -0.026 RESID 112 (K): CA 54.832 54.832 54.800 0.032 RESID 112 (K): CB 35.955 35.955 35.839 0.116 RESID 112 (K): H 9.181 9.181 8.885 0.296 RESID 113 (E): N 121.962 121.962 123.515 -1.553 RESID 113 (E): HA 5.236 5.236 4.991 0.245 RESID 113 (E): CA 54.795 54.795 55.482 -0.687 RESID 113 (E): CB 30.714 30.714 30.825 -0.111 RESID 113 (E): H 8.410 8.410 8.670 -0.260 RESID 114 (V): N 122.453 122.453 123.756 -1.303 RESID 114 (V): HA 4.160 4.160 4.551 -0.391 RESID 114 (V): CA 61.646 61.646 59.785 1.861 RESID 114 (V): CB 35.564 35.564 34.287 1.277 RESID 114 (V): H 8.744 8.744 8.266 0.478 RESID 115 (S): HA 3.884 3.884 4.177 -0.293 RESID 115 (S): CA 58.726 58.726 59.913 -1.187 RESID 115 (S): CB 62.588 62.588 62.662 -0.074 RESID 116 (G): N 126.353 126.353 112.567 13.786 RESID 116 (G): CA 45.766 45.766 45.976 -0.210 RESID 116 (G): H 8.744 8.744 8.166 0.578 RESID 117 (K): N 120.735 120.735 118.875 1.860 RESID 117 (K): HA 4.600 4.600 4.676 -0.076 RESID 117 (K): CA 55.273 55.273 54.846 0.427 RESID 117 (K): CB 36.333 36.333 36.786 -0.453 RESID 117 (K): H 7.934 7.934 8.207 -0.273 RESID 118 (V): N 117.642 117.642 116.818 0.824 RESID 118 (V): HA 4.157 4.157 5.008 -0.851 RESID 118 (V): CA 61.745 61.745 60.898 0.848 RESID 118 (V): CB 33.627 33.627 33.142 0.484 RESID 118 (V): H 7.619 7.619 7.676 -0.057 RESID 119 (F): N 121.052 121.052 125.357 -4.305 RESID 119 (F): HA 5.213 5.213 5.351 -0.138 RESID 119 (F): CA 55.468 55.468 55.623 -0.155 RESID 119 (F): CB 42.987 42.987 41.837 1.150 RESID 119 (F): H 8.860 8.860 8.538 0.322 RESID 120 (L): N 117.758 117.758 117.922 -0.164 RESID 120 (L): HA 5.102 5.102 4.900 0.202 RESID 120 (L): CA 52.993 52.993 54.042 -1.049 RESID 120 (L): CB 44.439 44.439 46.959 -2.519 RESID 120 (L): H 8.576 8.576 8.830 -0.254 RESID 121 (Q): N 116.064 116.064 118.422 -2.358 RESID 121 (Q): HA 4.289 4.289 4.070 0.219 RESID 121 (Q): CA 54.980 54.980 54.863 0.117 RESID 121 (Q): CB 33.042 33.042 32.210 0.832 RESID 121 (Q): H 8.481 8.481 7.972 0.509 RESID 122 (C): N 120.052 120.052 116.912 3.140 RESID 122 (C): HA 5.240 5.240 4.916 0.324 RESID 122 (C): CA 54.865 54.865 57.241 -2.376 RESID 122 (C): CB 44.500 44.500 31.784 12.716 RESID 122 (C): H 9.203 9.203 8.056 1.147 RESID 123 (Q): N 115.174 115.174 121.323 -6.149 RESID 123 (Q): HA 4.421 4.421 4.662 -0.241 RESID 123 (Q): CA 55.682 55.682 55.111 0.571 RESID 123 (Q): CB 32.613 32.613 30.351 2.262 RESID 123 (Q): H 8.106 8.106 8.605 -0.499 RESID 124 (E): N 120.534 120.534 124.495 -3.961 RESID 124 (E): HA 4.148 4.148 4.461 -0.313 RESID 124 (E): CA 55.960 55.960 55.763 0.197 RESID 124 (E): CB 32.752 32.752 32.137 0.615 RESID 124 (E): H 8.578 8.578 8.807 -0.229 RESID 132 (Y): N 122.981 122.981 115.500 7.481 RESID 132 (Y): HA 4.392 4.392 4.799 -0.407 RESID 132 (Y): CA 55.015 55.015 57.212 -2.197 RESID 132 (Y): H 8.286 8.286 7.792 0.494 RESID 133 (L): N 122.894 122.894 119.888 3.006 RESID 133 (L): HA 4.608 4.608 4.715 -0.107 RESID 133 (L): CA 55.155 55.155 53.825 1.330 RESID 133 (L): CB 43.071 43.071 42.845 0.226 RESID 133 (L): H 8.102 8.102 8.664 -0.562 RESID 134 (W): N 125.713 125.713 126.608 -0.895 RESID 134 (W): HA 5.518 5.518 5.286 0.232 RESID 134 (W): CA 56.406 56.406 56.060 0.346 RESID 134 (W): CB 32.329 32.329 32.587 -0.258 RESID 134 (W): H 8.763 8.763 8.542 0.221 RESID 135 (K): N 118.492 118.492 128.439 -9.947 RESID 135 (K): HA 5.229 5.229 5.030 0.199 RESID 135 (K): CA 55.041 55.041 53.960 1.081 RESID 135 (K): CB 38.016 38.016 36.378 1.638 RESID 135 (K): H 9.321 9.321 9.024 0.297 RESID 136 (K): N 121.232 121.232 127.179 -5.947 RESID 136 (K): HA 4.691 4.691 4.514 0.177 RESID 136 (K): CA 55.145 55.145 56.426 -1.281 RESID 136 (K): CB 35.015 35.015 34.161 0.854 RESID 136 (K): H 8.509 8.509 7.796 0.713 RESID 137 (G): N 116.933 116.933 111.057 5.876 RESID 137 (G): CA 47.469 47.469 47.234 0.235 RESID 137 (G): H 8.641 8.641 8.562 0.079 RESID 138 (K): N 124.712 124.712 117.835 6.877 RESID 138 (K): HA 4.426 4.426 4.352 0.074 RESID 138 (K): CA 57.174 57.174 56.439 0.735 RESID 138 (K): CB 33.087 33.087 33.572 -0.484 RESID 138 (K): H 8.963 8.963 8.234 0.729 RESID 139 (E): N 120.229 120.229 118.460 1.769 RESID 139 (E): HA 4.173 4.173 4.444 -0.271 RESID 139 (E): CA 56.264 56.264 54.554 1.710 RESID 139 (E): CB 31.206 31.206 31.303 -0.097 RESID 139 (E): H 8.011 8.011 7.586 0.425 RESID 140 (E): N 123.311 123.311 124.628 -1.317 RESID 140 (E): HA 4.218 4.218 3.982 0.236 RESID 140 (E): CA 57.686 57.686 57.821 -0.135 RESID 140 (E): CB 30.504 30.504 30.091 0.413 RESID 140 (E): H 8.811 8.811 8.637 0.174 RESID 141 (L): N 121.782 121.782 117.783 3.999 RESID 141 (L): HA 4.452 4.452 4.835 -0.383 RESID 141 (L): CA 55.216 55.216 53.402 1.814 RESID 141 (L): CB 43.211 43.211 43.343 -0.132 RESID 141 (L): H 9.291 9.291 7.924 1.367 RESID 142 (G): N 125.924 125.924 106.424 19.500 RESID 142 (G): CA 44.571 44.571 44.880 -0.309 RESID 142 (G): H 7.060 7.060 8.395 -1.335 RESID 143 (N): N 117.181 117.181 120.114 -2.933 RESID 143 (N): HA 5.902 5.902 4.929 0.973 RESID 143 (N): CA 52.908 52.908 54.247 -1.339 RESID 143 (N): CB 40.333 40.333 38.768 1.565 RESID 143 (N): H 8.472 8.472 8.375 0.097 RESID 144 (M): N 117.970 117.970 120.995 -3.025 RESID 144 (M): HA 4.747 4.747 4.877 -0.130 RESID 144 (M): CA 56.085 56.085 54.772 1.313 RESID 144 (M): CB 36.425 36.425 35.483 0.942 RESID 144 (M): H 9.270 9.270 8.219 1.051 RESID 145 (R): N 125.032 125.032 120.658 4.374 RESID 145 (R): HA 4.275 4.275 4.143 0.132 RESID 145 (R): CA 58.881 58.881 58.725 0.156 RESID 145 (R): CB 31.307 31.307 30.553 0.754 RESID 145 (R): H 9.085 9.085 8.659 0.426 RESID 146 (Q): N 112.668 112.668 117.300 -4.632 RESID 146 (Q): HA 4.904 4.904 4.397 0.507 RESID 146 (Q): CA 54.355 54.355 54.616 -0.261 RESID 146 (Q): CB 31.933 31.933 31.409 0.524 RESID 146 (Q): H 7.599 7.599 7.748 -0.149 RESID 147 (L): N 122.152 122.152 127.652 -5.500 RESID 147 (L): HA 4.023 4.023 4.099 -0.076 RESID 147 (L): CA 53.221 53.221 55.336 -2.115 RESID 147 (L): CB 43.702 43.702 42.218 1.484 RESID 147 (L): H 8.130 8.130 8.157 -0.027 RESID 148 (D): N 124.520 124.520 126.927 -2.407 RESID 148 (D): HA 3.921 3.921 4.475 -0.554 RESID 148 (D): CA 53.321 53.321 52.934 0.387 RESID 148 (D): CB 41.456 41.456 41.145 0.311 RESID 148 (D): H 8.008 8.008 8.169 -0.161 RESID 149 (L): N 124.941 124.941 122.773 2.168 RESID 149 (L): HA 3.913 3.913 4.561 -0.648 RESID 149 (L): CA 54.188 54.188 53.121 1.067 RESID 149 (L): CB 42.298 42.298 40.805 1.493 RESID 149 (L): H 8.790 8.790 8.055 0.735 RESID 150 (G): N 108.901 108.901 105.734 3.167 RESID 150 (G): CA 44.530 44.530 45.676 -1.147 RESID 150 (G): H 8.744 8.744 7.024 1.720 RESID 151 (A): N 118.338 118.338 120.232 -1.894 RESID 151 (A): HA 4.234 4.234 4.663 -0.429 RESID 151 (A): CA 52.370 52.370 49.332 3.038 RESID 151 (A): CB 19.150 19.150 22.045 -2.895 RESID 151 (A): H 8.167 8.167 8.105 0.062 RESID 152 (I): N 121.825 121.825 120.785 1.040 RESID 152 (I): HA 2.910 2.910 4.003 -1.093 RESID 152 (I): CA 65.565 65.565 64.471 1.094 RESID 152 (I): CB 39.588 39.588 38.876 0.712 RESID 152 (I): H 8.269 8.269 8.057 0.212 RESID 153 (Y): N 109.544 109.544 116.604 -7.060 RESID 153 (Y): HA 4.119 4.119 4.515 -0.396 RESID 153 (Y): CA 59.598 59.598 58.332 1.266 RESID 153 (Y): CB 37.358 37.358 38.562 -1.204 RESID 153 (Y): H 6.757 6.757 7.611 -0.854 RESID 154 (D): N 117.255 117.255 122.239 -4.984 RESID 154 (D): HA 4.704 4.704 4.669 0.035 RESID 154 (D): CA 54.897 54.897 52.119 2.778 RESID 154 (D): CB 40.733 40.733 40.028 0.705 RESID 154 (D): H 7.092 7.092 7.300 -0.208 RESID 155 (D): N 115.759 115.759 121.003 -5.244 RESID 155 (D): HA 4.233 4.233 4.728 -0.495 RESID 155 (D): CA 55.500 55.500 53.522 1.978 RESID 155 (D): CB 39.467 39.467 40.517 -1.050 RESID 155 (D): H 7.855 7.855 7.606 0.249 RESID 156 (P): HA 4.151 4.151 4.313 -0.162 RESID 156 (P): CA 64.485 64.485 63.240 1.245 RESID 156 (P): CB 31.692 31.692 32.586 -0.894 RESID 157 (R): N 115.980 115.980 120.109 -4.129 RESID 157 (R): HA 5.141 5.141 4.110 1.031 RESID 157 (R): CA 54.793 54.793 58.383 -3.590 RESID 157 (R): CB 34.607 34.607 31.007 3.600 RESID 157 (R): H 7.888 7.888 8.104 -0.216 RESID 158 (G): N 106.901 106.901 104.185 2.716 RESID 158 (G): CA 45.611 45.611 43.898 1.713 RESID 158 (G): H 8.344 8.344 7.832 0.512 RESID 159 (T): N 116.699 116.699 113.830 2.869 RESID 159 (T): CA 63.319 63.319 62.277 1.042 RESID 159 (T): CB 69.870 69.870 69.883 -0.013 RESID 159 (T): H 8.228 8.228 7.888 0.340 RESID 160 (Y): N 123.979 123.979 120.743 3.236 RESID 160 (Y): HA 5.354 5.354 5.188 0.166 RESID 160 (Y): CA 57.629 57.629 55.267 2.362 RESID 160 (Y): CB 43.854 43.854 41.263 2.591 RESID 160 (Y): H 8.782 8.782 8.116 0.666 RESID 161 (T): N 115.752 115.752 115.950 -0.198 RESID 161 (T): HA 5.509 5.509 5.158 0.351 RESID 161 (T): CA 61.354 61.354 62.258 -0.904 RESID 161 (T): CB 73.921 73.921 70.745 3.176 RESID 161 (T): H 9.096 9.096 9.181 -0.085 RESID 162 (C): N 119.476 119.476 126.662 -7.186 RESID 162 (C): HA 4.533 4.533 5.373 -0.840 RESID 162 (C): CA 52.737 52.737 57.133 -4.396 RESID 162 (C): CB 43.843 43.843 30.131 13.712 RESID 162 (C): H 8.580 8.580 9.182 -0.602 RESID 163 (Q): N 120.977 120.977 124.438 -3.461 RESID 163 (Q): HA 4.948 4.948 4.763 0.185 RESID 163 (Q): CA 55.216 55.216 55.193 0.023 RESID 163 (Q): CB 33.242 33.242 32.870 0.372 RESID 163 (Q): H 9.218 9.218 8.316 0.902 RESID 164 (R): N 123.963 123.963 118.158 5.805 RESID 164 (R): HA 4.218 4.218 4.424 -0.206 RESID 164 (R): CA 57.103 57.103 57.319 -0.216 RESID 164 (R): CB 32.737 32.737 30.406 2.331 RESID 164 (R): H 8.546 8.546 8.561 -0.015 RESID 165 (D): N 115.195 115.195 117.963 -2.768 RESID 165 (D): HA 4.669 4.669 4.802 -0.133 RESID 165 (D): CA 53.932 53.932 52.285 1.647 RESID 165 (D): CB 41.643 41.643 43.070 -1.427 RESID 165 (D): H 8.040 8.040 7.481 0.559 RESID 166 (E): N 113.922 113.922 119.812 -5.890 RESID 166 (E): HA 3.749 3.749 4.050 -0.301 RESID 166 (E): CA 59.194 59.194 59.520 -0.327 RESID 166 (E): CB 29.486 29.486 29.835 -0.349 RESID 166 (E): H 8.745 8.745 8.766 -0.021 RESID 167 (N): N 113.556 113.556 117.997 -4.441 RESID 167 (N): HA 4.600 4.600 4.658 -0.058 RESID 167 (N): CA 54.283 54.283 52.833 1.450 RESID 167 (N): CB 40.577 40.577 36.546 4.031 RESID 167 (N): H 8.540 8.540 8.483 0.057 RESID 168 (V): N 120.903 120.903 115.512 5.391 RESID 168 (V): HA 3.942 3.942 3.720 0.222 RESID 168 (V): CA 63.171 63.171 63.663 -0.492 RESID 168 (V): CB 32.901 32.901 31.875 1.026 RESID 168 (V): H 7.818 7.818 7.623 0.195 RESID 169 (N): N 120.789 120.789 120.991 -0.202 RESID 169 (N): HA 4.963 4.963 4.618 0.345 RESID 169 (N): CA 52.727 52.727 53.719 -0.992 RESID 169 (N): CB 42.240 42.240 40.201 2.039 RESID 169 (N): H 8.104 8.104 9.101 -0.997 RESID 170 (S): N 111.999 111.999 116.712 -4.713 RESID 170 (S): HA 4.505 4.505 4.544 -0.039 RESID 170 (S): CA 59.066 59.066 58.817 0.249 RESID 170 (S): CB 65.677 65.677 63.186 2.491 RESID 170 (S): H 8.104 8.104 8.017 0.087 RESID 171 (T): N 121.052 121.052 125.254 -4.202 RESID 171 (T): HA 5.430 5.430 4.490 0.940 RESID 171 (T): CA 62.194 62.194 62.283 -0.089 RESID 171 (T): CB 72.220 72.220 69.238 2.982 RESID 171 (T): H 8.397 8.397 8.202 0.195 RESID 172 (L): N 130.063 130.063 129.231 0.832 RESID 172 (L): HA 4.718 4.718 4.683 0.035 RESID 172 (L): CA 54.832 54.832 53.756 1.076 RESID 172 (L): CB 48.599 48.599 42.625 5.974 RESID 172 (L): H 9.515 9.515 9.086 0.429 RESID 173 (H): CB 27.207 27.207 30.691 -3.484 RESID 176 (Y): N 130.457 130.457 120.213 10.244 RESID 176 (Y): HA 4.886 4.886 5.548 -0.662 RESID 176 (Y): CA 57.628 57.628 55.669 1.959 RESID 176 (Y): CB 40.201 40.201 41.215 -1.014 RESID 176 (Y): H 7.851 7.851 8.129 -0.278 RESID 177 (R): N 123.397 123.397 122.395 1.002 RESID 177 (R): HA 4.211 4.211 4.537 -0.326 RESID 177 (R): CA 55.855 55.855 56.383 -0.528 RESID 177 (R): CB 31.076 31.076 32.721 -1.645 RESID 177 (R): H 8.591 8.591 8.754 -0.163 N HA C CA CB H RESID 6 (Q): -0.455 0.055 ----- -0.459 1.212 -0.418 RESID 7 (E): -0.462 -0.324 ----- 0.902 1.907 -0.340 RESID 8 (E): -1.804 0.376 ----- -2.950 4.086 -0.420 RESID 9 (F): 3.756 ----- ----- ----- ----- 0.824 RESID 10 (A): -0.150 0.640 ----- -1.401 4.153 -0.514 RESID 11 (V): 3.039 -0.666 ----- 1.616 2.271 0.460 RESID 12 (E): -0.621 -0.127 ----- -0.110 1.299 0.080 RESID 13 (I): -1.214 0.376 ----- -1.040 1.283 0.065 RESID 14 (S): -0.962 -0.008 ----- 0.141 1.190 -0.214 RESID 15 (G): ----- ----- ----- 0.355 ----- ----- RESID 16 (T): -3.257 -0.376 ----- 0.235 -0.758 0.666 RESID 17 (T): -0.652 -0.156 ----- -0.354 -1.694 0.881 RESID 18 (V): -1.368 -0.540 ----- 2.313 -1.270 0.247 RESID 19 (T): -0.039 ----- ----- 3.025 -1.006 -0.157 RESID 20 (I): -12.394 -0.818 ----- 0.260 -1.471 1.026 RESID 21 (T): 3.223 -0.023 ----- 1.455 -1.305 0.090 RESID 22 (C): -2.375 -1.637 ----- -1.391 14.061 0.604 RESID 23 (P): ----- -0.472 ----- 1.089 0.180 ----- RESID 24 (S): -8.204 0.060 ----- -2.743 3.376 -1.312 RESID 25 (S): -3.386 -0.002 ----- -1.662 -0.123 0.008 RESID 26 (G): -2.453 ----- ----- -0.087 ----- -0.212 RESID 27 (D): -5.220 -0.100 ----- 0.132 0.667 -0.266 RESID 28 (D): -1.928 -0.240 ----- 0.602 -0.045 0.277 RESID 29 (I): -2.122 0.128 ----- 0.184 -0.143 -0.744 RESID 30 (K): 0.079 0.139 ----- 0.126 2.188 0.313 RESID 31 (W): -3.842 0.088 ----- 1.008 2.735 -0.041 RESID 32 (K): 0.727 -0.344 ----- -2.045 4.449 0.464 RESID 33 (P): ----- 0.085 ----- -0.865 3.685 ----- RESID 34 (D): 4.252 0.344 ----- -1.331 0.988 -0.293 RESID 35 (P): ----- -0.140 ----- 0.648 0.832 ----- RESID 36 (A): -2.142 0.019 ----- 0.729 0.006 0.155 RESID 37 (L): 4.540 -0.566 ----- 2.649 -2.641 0.373 RESID 38 (G): 19.362 ----- ----- 1.412 ----- -0.188 RESID 39 (D): -1.617 -0.154 ----- 0.751 -2.053 0.939 RESID 40 (N): 1.573 -0.105 ----- 0.038 0.248 0.248 RESID 41 (N): 7.065 -0.436 ----- 2.494 -2.712 0.298 RESID 42 (K): -2.048 0.450 ----- -0.529 2.134 0.627 RESID 43 (Y): -5.930 -0.364 ----- 0.643 2.322 0.150 RESID 44 (I): -2.818 0.537 ----- 1.779 1.883 -0.414 RESID 45 (I): -0.357 -0.448 ----- 0.235 -0.053 0.511 RESID 46 (Q): -2.333 -0.450 ----- 1.470 -2.374 -0.156 RESID 47 (N): -1.231 -0.074 ----- -1.062 -0.258 0.307 RESID 48 (H): -0.498 -0.040 ----- 0.006 1.292 0.711 RESID 49 (D): 2.050 -0.497 ----- 1.006 -2.692 -0.385 RESID 50 (S): -19.389 -0.216 ----- -5.003 -0.590 -3.126 RESID 51 (S): -5.579 -0.268 ----- 0.648 -0.307 -0.503 RESID 52 (P): ----- -0.600 ----- 2.042 -0.255 ----- RESID 53 (L): 9.457 0.184 ----- -0.173 2.062 0.727 RESID 54 (T): -1.040 1.053 ----- -0.993 1.126 -0.565 RESID 55 (V): -4.409 0.525 ----- -0.807 2.961 0.859 RESID 56 (S): -8.269 0.368 ----- 0.080 3.302 0.232 RESID 57 (C): -9.535 -0.545 ----- -2.068 17.527 -0.574 RESID 58 (T): -2.843 -0.050 ----- -0.656 -0.072 0.382 RESID 59 (A): -0.482 -0.188 ----- 0.123 1.844 0.367 RESID 60 (G): 0.543 ----- ----- 0.445 ----- 0.328 RESID 61 (D): -2.763 -0.471 ----- 0.855 -0.291 0.090 RESID 62 (Q): -0.651 -0.354 ----- 0.578 -1.759 0.196 RESID 63 (E): 2.378 -0.443 ----- -0.013 -0.011 -0.385 RESID 64 (H): 0.102 -0.176 ----- -0.348 -0.612 -0.405 RESID 65 (T): 5.099 -0.791 ----- 2.738 -0.952 -0.138 RESID 66 (M): 4.437 0.438 ----- -2.992 -0.933 0.596 RESID 67 (Y): -1.113 0.027 ----- -1.566 1.608 0.688 RESID 68 (L): -1.899 0.142 ----- -0.877 3.232 -0.077 RESID 69 (N): 2.652 -1.155 ----- -0.860 -2.778 0.129 RESID 70 (A): -2.933 -0.104 ----- -1.872 -0.993 0.288 RESID 71 (K): 0.990 -0.368 ----- -0.152 -1.395 0.184 RESID 72 (V): -4.360 0.084 ----- -1.425 0.981 0.083 RESID 73 (G): -6.087 ----- ----- 0.541 ----- -0.382 RESID 74 (S): -3.600 ----- ----- -1.485 1.673 -0.172 RESID 75 (A): ----- -0.178 ----- 0.438 0.649 ----- RESID 76 (D): -3.845 -0.143 ----- -0.268 0.243 -0.544 RESID 77 (D): ----- -0.491 ----- -1.374 ----- ----- RESID 82 (A): ----- -0.421 ----- 1.920 -0.098 ----- RESID 83 (A): -0.739 0.723 ----- -1.188 ----- -0.532 RESID 96 (D): ----- -0.351 ----- 1.510 1.005 ----- RESID 97 (G): -4.842 ----- ----- 0.705 ----- -0.283 RESID 98 (S): -1.051 -0.222 ----- 0.525 -0.857 0.343 RESID 99 (V): -0.824 -0.378 ----- 0.394 0.290 -0.099 RESID 100 (A): 2.862 -0.521 ----- 0.935 0.615 0.301 RESID 101 (K): -2.606 -0.390 ----- 0.216 1.294 -0.215 RESID 102 (L): 2.888 -0.181 ----- -0.125 0.539 0.452 RESID 103 (G): -2.894 ----- ----- 0.120 ----- 0.012 RESID 104 (V): -0.708 0.026 ----- -0.244 -0.067 -0.334 RESID 105 (H): ----- -0.053 ----- 0.000 2.084 ----- RESID 106 (G): 2.211 ----- ----- 0.826 ----- 0.267 RESID 107 (L): 6.499 -0.418 ----- 1.107 -1.409 0.070 RESID 108 (S): 2.747 -0.024 ----- -0.725 0.756 0.118 RESID 109 (M): 0.422 0.356 ----- -1.045 1.594 -0.082 RESID 110 (S): -0.412 -0.501 ----- 0.121 -0.432 0.774 RESID 111 (V): 0.712 -0.267 ----- 0.542 0.927 -0.736 RESID 112 (K): 1.495 -0.026 ----- 0.032 0.116 0.296 RESID 113 (E): -1.553 0.245 ----- -0.687 -0.111 -0.260 RESID 114 (V): -1.303 -0.391 ----- 1.861 1.277 0.478 RESID 115 (S): ----- -0.293 ----- -1.187 -0.074 ----- RESID 116 (G): 13.786 ----- ----- -0.210 ----- 0.578 RESID 117 (K): 1.860 -0.076 ----- 0.427 -0.453 -0.273 RESID 118 (V): 0.824 -0.851 ----- 0.848 0.484 -0.057 RESID 119 (F): -4.305 -0.138 ----- -0.155 1.150 0.322 RESID 120 (L): -0.164 0.202 ----- -1.049 -2.519 -0.254 RESID 121 (Q): -2.358 0.219 ----- 0.117 0.832 0.509 RESID 122 (C): 3.140 0.324 ----- -2.376 12.716 1.147 RESID 123 (Q): -6.149 -0.241 ----- 0.571 2.262 -0.499 RESID 124 (E): -3.961 -0.313 ----- 0.197 0.615 -0.229 RESID 132 (Y): 7.481 -0.407 ----- -2.197 ----- 0.494 RESID 133 (L): 3.006 -0.107 ----- 1.330 0.226 -0.562 RESID 134 (W): -0.895 0.232 ----- 0.346 -0.258 0.221 RESID 135 (K): -9.947 0.199 ----- 1.081 1.638 0.297 RESID 136 (K): -5.947 0.177 ----- -1.281 0.854 0.713 RESID 137 (G): 5.876 ----- ----- 0.235 ----- 0.079 RESID 138 (K): 6.877 0.074 ----- 0.735 -0.484 0.729 RESID 139 (E): 1.769 -0.271 ----- 1.710 -0.097 0.425 RESID 140 (E): -1.317 0.236 ----- -0.135 0.413 0.174 RESID 141 (L): 3.999 -0.383 ----- 1.814 -0.132 1.367 RESID 142 (G): 19.500 ----- ----- -0.309 ----- -1.335 RESID 143 (N): -2.933 0.973 ----- -1.339 1.565 0.097 RESID 144 (M): -3.025 -0.130 ----- 1.313 0.942 1.051 RESID 145 (R): 4.374 0.132 ----- 0.156 0.754 0.426 RESID 146 (Q): -4.632 0.507 ----- -0.261 0.524 -0.149 RESID 147 (L): -5.500 -0.076 ----- -2.115 1.484 -0.027 RESID 148 (D): -2.407 -0.554 ----- 0.387 0.311 -0.161 RESID 149 (L): 2.168 -0.648 ----- 1.067 1.493 0.735 RESID 150 (G): 3.167 ----- ----- -1.147 ----- 1.720 RESID 151 (A): -1.894 -0.429 ----- 3.038 -2.895 0.062 RESID 152 (I): 1.040 -1.093 ----- 1.094 0.712 0.212 RESID 153 (Y): -7.060 -0.396 ----- 1.266 -1.204 -0.854 RESID 154 (D): -4.984 0.035 ----- 2.778 0.705 -0.208 RESID 155 (D): -5.244 -0.495 ----- 1.978 -1.050 0.249 RESID 156 (P): ----- -0.162 ----- 1.245 -0.894 ----- RESID 157 (R): -4.129 1.031 ----- -3.590 3.600 -0.216 RESID 158 (G): 2.716 ----- ----- 1.713 ----- 0.512 RESID 159 (T): 2.869 ----- ----- 1.042 -0.013 0.340 RESID 160 (Y): 3.236 0.166 ----- 2.362 2.591 0.666 RESID 161 (T): -0.198 0.351 ----- -0.904 3.176 -0.085 RESID 162 (C): -7.186 -0.840 ----- -4.396 13.712 -0.602 RESID 163 (Q): -3.461 0.185 ----- 0.023 0.372 0.902 RESID 164 (R): 5.805 -0.206 ----- -0.216 2.331 -0.015 RESID 165 (D): -2.768 -0.133 ----- 1.647 -1.427 0.559 RESID 166 (E): -5.890 -0.301 ----- -0.327 -0.349 -0.021 RESID 167 (N): -4.441 -0.058 ----- 1.450 4.031 0.057 RESID 168 (V): 5.391 0.222 ----- -0.492 1.026 0.195 RESID 169 (N): -0.202 0.345 ----- -0.992 2.039 -0.997 RESID 170 (S): -4.713 -0.039 ----- 0.249 2.491 0.087 RESID 171 (T): -4.202 0.940 ----- -0.089 2.982 0.195 RESID 172 (L): 0.832 0.035 ----- 1.076 5.974 0.429 RESID 173 (H): ----- ----- ----- ----- -3.484 ----- RESID 176 (Y): 10.244 -0.662 ----- 1.959 -1.014 -0.278 RESID 177 (R): 1.002 -0.326 ----- -0.528 -1.645 -0.163 DATA CS_STAT_INFO N RMS: 5.043 ppm Count: 134 Average Difference: 0.533 +/- 5.034 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 157 Average Difference: 0.105 +/- 0.406 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: 1.387 ppm Count: 146 Average Difference: -0.086 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 3.118 ppm Count: 130 Average Difference: -0.982 +/- 2.970 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 134 Average Difference: -0.087 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 45.816 -0.153 RESID 6 (Q): N 117.952 117.952 120.191 -2.239 RESID 6 (Q): HA 4.199 4.199 4.380 -0.181 RESID 6 (Q): CA 55.767 55.767 55.934 -0.167 RESID 6 (Q): CB 30.183 30.183 29.526 0.657 RESID 6 (Q): H 8.143 8.143 8.273 -0.130 RESID 7 (E): N 120.150 120.150 120.011 0.139 RESID 7 (E): HA 4.090 4.090 4.040 0.050 RESID 7 (E): CA 57.080 57.080 56.922 0.158 RESID 7 (E): CB 30.461 30.461 28.979 1.482 RESID 7 (E): H 8.468 8.468 8.643 -0.175 RESID 8 (E): N 117.498 117.498 117.424 0.074 RESID 8 (E): HA 4.440 4.440 4.060 0.380 RESID 8 (E): CA 55.256 55.256 58.663 -3.408 RESID 8 (E): CB 33.805 33.805 30.059 3.746 RESID 8 (E): H 7.997 7.997 8.543 -0.546 RESID 9 (F): N 121.043 121.043 118.064 2.979 RESID 9 (F): H 8.459 8.459 7.786 0.673 RESID 10 (A): N 120.252 120.252 119.669 0.583 RESID 10 (A): HA 4.602 4.602 3.967 0.635 RESID 10 (A): CA 51.150 51.150 52.403 -1.253 RESID 10 (A): CB 21.300 21.300 17.281 4.019 RESID 10 (A): H 7.566 7.566 8.125 -0.559 RESID 11 (V): N 119.476 119.476 116.904 2.572 RESID 11 (V): HA 4.234 4.234 4.667 -0.433 RESID 11 (V): CA 61.953 61.953 60.912 1.041 RESID 11 (V): CB 35.067 35.067 32.442 2.625 RESID 11 (V): H 8.440 8.440 7.997 0.443 RESID 12 (E): N 126.837 126.837 126.631 0.206 RESID 12 (E): HA 4.548 4.548 4.659 -0.111 RESID 12 (E): CA 55.013 55.013 55.237 -0.224 RESID 12 (E): CB 33.523 33.523 32.212 1.311 RESID 12 (E): H 8.787 8.787 8.864 -0.077 RESID 13 (I): N 124.712 124.712 125.253 -0.541 RESID 13 (I): HA 4.508 4.508 4.151 0.357 RESID 13 (I): CA 60.600 60.600 61.422 -0.822 RESID 13 (I): CB 39.900 39.900 39.429 0.471 RESID 13 (I): H 8.753 8.753 8.653 0.100 RESID 14 (S): N 121.782 121.782 121.102 0.680 RESID 14 (S): HA 4.607 4.607 4.839 -0.232 RESID 14 (S): CA 56.398 56.398 57.825 -1.427 RESID 14 (S): CB 63.918 63.918 64.078 -0.160 RESID 14 (S): H 8.475 8.475 8.728 -0.253 RESID 15 (G): CA 47.494 47.494 46.858 0.636 RESID 16 (T): N 114.515 114.515 117.872 -3.357 RESID 16 (T): HA 4.197 4.197 4.561 -0.364 RESID 16 (T): CA 61.600 61.600 60.888 0.712 RESID 16 (T): CB 68.800 68.800 69.273 -0.473 RESID 16 (T): H 8.636 8.636 8.247 0.389 RESID 17 (T): N 118.332 118.332 118.454 -0.122 RESID 17 (T): HA 5.004 5.004 5.237 -0.233 RESID 17 (T): CA 62.095 62.095 62.249 -0.154 RESID 17 (T): CB 70.105 70.105 72.105 -2.000 RESID 17 (T): H 8.353 8.353 7.561 0.792 RESID 18 (V): N 127.794 127.794 127.710 0.084 RESID 18 (V): HA 4.580 4.580 5.174 -0.594 RESID 18 (V): CA 61.299 61.299 59.279 2.020 RESID 18 (V): CB 34.365 34.365 35.182 -0.817 RESID 18 (V): H 8.843 8.843 9.136 -0.293 RESID 19 (T): N 121.651 121.651 121.308 0.343 RESID 19 (T): CA 62.635 62.635 59.355 3.280 RESID 19 (T): CB 69.854 69.854 70.781 -0.927 RESID 19 (T): H 8.953 8.953 9.209 -0.256 RESID 20 (I): N 106.781 106.781 120.524 -13.743 RESID 20 (I): HA 4.063 4.063 4.454 -0.391 RESID 20 (I): CA 60.315 60.315 60.272 0.043 RESID 20 (I): CB 41.200 41.200 41.235 -0.035 RESID 20 (I): H 9.426 9.426 7.681 1.745 RESID 21 (T): N 121.256 121.256 123.034 -1.778 RESID 21 (T): HA 5.160 5.160 4.685 0.475 RESID 21 (T): CA 62.116 62.116 62.977 -0.861 RESID 21 (T): CB 70.105 70.105 69.701 0.404 RESID 21 (T): H 9.245 9.245 8.314 0.931 RESID 22 (C): N 123.311 123.311 124.893 -1.582 RESID 22 (C): HA 2.721 2.721 4.198 -1.477 RESID 22 (C): CA 53.933 53.933 55.190 -1.257 RESID 22 (C): CB 41.093 41.093 28.105 12.988 RESID 22 (C): H 8.930 8.930 8.089 0.841 RESID 23 (P): HA 3.670 3.670 4.308 -0.637 RESID 23 (P): CA 64.466 64.466 63.254 1.212 RESID 23 (P): CB 31.647 31.647 32.240 -0.593 RESID 24 (S): N 107.893 107.893 114.839 -6.946 RESID 24 (S): HA 4.289 4.289 4.056 0.233 RESID 24 (S): CA 58.121 58.121 60.663 -2.542 RESID 24 (S): CB 65.762 65.762 63.289 2.473 RESID 24 (S): H 6.307 6.307 7.580 -1.273 RESID 25 (S): N 113.836 113.836 113.832 0.004 RESID 25 (S): HA 4.469 4.469 4.491 -0.022 RESID 25 (S): CA 57.103 57.103 58.344 -1.241 RESID 25 (S): CB 65.185 65.185 65.271 -0.086 RESID 25 (S): H 8.121 8.121 8.186 -0.065 RESID 26 (G): N 107.245 107.245 108.868 -1.623 RESID 26 (G): CA 45.276 45.276 45.154 0.122 RESID 26 (G): H 8.194 8.194 8.206 -0.012 RESID 27 (D): N 116.002 116.002 119.331 -3.329 RESID 27 (D): HA 4.469 4.469 4.648 -0.179 RESID 27 (D): CA 55.223 55.223 54.122 1.101 RESID 27 (D): CB 41.908 41.908 42.445 -0.537 RESID 27 (D): H 8.186 8.186 7.779 0.407 RESID 28 (D): N 117.805 117.805 120.272 -2.467 RESID 28 (D): HA 4.505 4.505 4.823 -0.318 RESID 28 (D): CA 53.814 53.814 53.986 -0.172 RESID 28 (D): CB 40.890 40.890 40.858 0.032 RESID 28 (D): H 8.319 8.319 7.996 0.323 RESID 29 (I): N 120.506 120.506 122.068 -1.562 RESID 29 (I): HA 4.190 4.190 4.183 0.007 RESID 29 (I): CA 61.156 61.156 61.033 0.123 RESID 29 (I): CB 38.367 38.367 38.697 -0.330 RESID 29 (I): H 7.913 7.913 8.023 -0.110 RESID 30 (K): N 125.490 125.490 127.228 -1.738 RESID 30 (K): HA 4.766 4.766 4.596 0.170 RESID 30 (K): CA 54.753 54.753 54.619 0.134 RESID 30 (K): CB 35.485 35.485 33.244 2.241 RESID 30 (K): H 8.177 8.177 8.113 0.064 RESID 31 (W): N 121.968 121.968 125.417 -3.449 RESID 31 (W): HA 5.298 5.298 4.651 0.647 RESID 31 (W): CA 57.573 57.573 57.691 -0.118 RESID 31 (W): CB 34.076 34.076 30.241 3.834 RESID 31 (W): H 8.752 8.752 8.738 0.014 RESID 32 (K): N 118.343 118.343 117.260 1.083 RESID 32 (K): HA 4.223 4.223 4.560 -0.337 RESID 32 (K): CA 54.597 54.597 56.666 -2.069 RESID 32 (K): CB 35.485 35.485 31.189 4.296 RESID 32 (K): H 8.876 8.876 8.505 0.371 RESID 33 (P): HA 4.297 4.297 4.205 0.092 RESID 33 (P): CA 64.292 64.292 65.212 -0.920 RESID 33 (P): CB 35.492 35.492 31.793 3.699 RESID 34 (D): N 119.044 119.044 114.662 4.382 RESID 34 (D): HA 5.342 5.342 5.006 0.336 RESID 34 (D): CA 50.951 50.951 52.473 -1.522 RESID 34 (D): CB 42.122 42.122 41.202 0.920 RESID 34 (D): H 8.039 8.039 8.364 -0.325 RESID 35 (P): HA 4.334 4.334 4.384 -0.050 RESID 35 (P): CA 65.137 65.137 64.616 0.521 RESID 35 (P): CB 32.892 32.892 32.043 0.849 RESID 36 (A): N 117.764 117.764 120.718 -2.954 RESID 36 (A): HA 4.127 4.127 4.110 0.017 RESID 36 (A): CA 54.475 54.475 53.991 0.484 RESID 36 (A): CB 18.915 18.915 18.862 0.053 RESID 36 (A): H 8.126 8.126 8.248 -0.122 RESID 37 (L): N 115.927 115.927 112.158 3.769 RESID 37 (L): HA 3.920 3.920 4.416 -0.496 RESID 37 (L): CA 55.427 55.427 53.058 2.369 RESID 37 (L): CB 38.577 38.577 41.257 -2.679 RESID 37 (L): H 7.576 7.576 7.188 0.388 RESID 38 (G): N 127.283 127.283 107.912 19.371 RESID 38 (G): CA 45.399 45.399 43.923 1.476 RESID 38 (G): H 7.341 7.341 7.486 -0.145 RESID 39 (D): N 122.925 122.925 122.407 0.518 RESID 39 (D): HA 4.559 4.559 4.562 -0.003 RESID 39 (D): CA 53.733 53.733 53.949 -0.216 RESID 39 (D): CB 42.088 42.088 43.820 -1.732 RESID 39 (D): H 9.095 9.095 7.655 1.440 RESID 40 (N): N 122.444 122.444 119.311 3.133 RESID 40 (N): HA 4.325 4.325 4.436 -0.111 RESID 40 (N): CA 56.339 56.339 56.479 -0.140 RESID 40 (N): CB 38.437 38.437 38.700 -0.264 RESID 40 (N): H 9.267 9.267 8.775 0.492 RESID 41 (N): N 119.328 119.328 115.425 3.903 RESID 41 (N): HA 4.434 4.434 4.855 -0.421 RESID 41 (N): CA 55.053 55.053 52.223 2.830 RESID 41 (N): CB 37.768 37.768 37.873 -0.105 RESID 41 (N): H 8.661 8.661 8.653 0.008 RESID 42 (K): N 119.592 119.592 120.093 -0.501 RESID 42 (K): HA 5.586 5.586 5.236 0.350 RESID 42 (K): CA 54.984 54.984 55.888 -0.904 RESID 42 (K): CB 36.822 36.822 36.606 0.216 RESID 42 (K): H 8.195 8.195 7.739 0.456 RESID 43 (Y): N 123.577 123.577 121.270 2.307 RESID 43 (Y): HA 3.775 3.775 4.343 -0.568 RESID 43 (Y): CA 57.373 57.373 56.180 1.193 RESID 43 (Y): CB 40.262 40.262 39.603 0.659 RESID 43 (Y): H 8.661 8.661 8.785 -0.124 RESID 44 (I): N 124.735 124.735 128.150 -3.415 RESID 44 (I): HA 4.559 4.559 4.045 0.514 RESID 44 (I): CA 61.213 61.213 59.895 1.318 RESID 44 (I): CB 40.192 40.192 36.572 3.620 RESID 44 (I): H 7.239 7.239 8.170 -0.931 RESID 45 (I): N 126.245 126.245 129.521 -3.276 RESID 45 (I): HA 3.874 3.874 4.113 -0.239 RESID 45 (I): CA 60.552 60.552 61.305 -0.753 RESID 45 (I): CB 39.520 39.520 37.793 1.727 RESID 45 (I): H 8.984 8.984 9.060 -0.076 RESID 46 (Q): N 122.581 122.581 125.304 -2.723 RESID 46 (Q): HA 4.199 4.199 4.706 -0.507 RESID 46 (Q): CA 56.207 56.207 54.841 1.366 RESID 46 (Q): CB 30.136 30.136 32.616 -2.480 RESID 46 (Q): H 8.356 8.356 8.438 -0.082 RESID 47 (N): N 116.902 116.902 117.744 -0.842 RESID 47 (N): HA 4.208 4.208 4.270 -0.062 RESID 47 (N): CA 53.420 53.420 54.537 -1.117 RESID 47 (N): CB 37.945 37.945 38.067 -0.122 RESID 47 (N): H 9.115 9.115 8.855 0.260 RESID 48 (H): N 117.711 117.711 119.003 -1.292 RESID 48 (H): HA 4.352 4.352 4.351 0.001 RESID 48 (H): CA 57.673 57.673 57.471 0.202 RESID 48 (H): CB 32.048 32.048 30.753 1.295 RESID 48 (H): H 8.727 8.727 8.314 0.413 RESID 49 (D): N 124.049 124.049 121.193 2.856 RESID 49 (D): HA 4.199 4.199 4.728 -0.529 RESID 49 (D): CA 53.810 53.810 53.142 0.668 RESID 49 (D): CB 41.232 41.232 43.441 -2.209 RESID 49 (D): H 7.339 7.339 7.619 -0.280 RESID 50 (S): N 100.425 100.425 117.270 -16.845 RESID 50 (S): HA 4.100 4.100 4.372 -0.272 RESID 50 (S): CA 54.542 54.542 59.407 -4.864 RESID 50 (S): CB 61.489 61.489 62.463 -0.974 RESID 50 (S): H 5.420 5.420 8.600 -3.180 RESID 51 (S): N 115.785 115.785 119.274 -3.489 RESID 51 (S): HA 4.619 4.619 4.774 -0.155 RESID 51 (S): CA 57.320 57.320 57.309 0.011 RESID 51 (S): CB 63.171 63.171 64.980 -1.809 RESID 51 (S): H 7.543 7.543 8.070 -0.527 RESID 52 (P): HA 4.443 4.443 5.122 -0.679 RESID 52 (P): CA 63.741 63.741 61.619 2.122 RESID 52 (P): CB 32.821 32.821 32.882 -0.061 RESID 53 (L): N 120.506 120.506 111.616 8.890 RESID 53 (L): HA 4.525 4.525 4.322 0.203 RESID 53 (L): CA 54.700 54.700 54.924 -0.224 RESID 53 (L): CB 46.300 46.300 44.431 1.869 RESID 53 (L): H 8.243 8.243 7.490 0.753 RESID 54 (T): N 116.375 116.375 118.415 -2.040 RESID 54 (T): HA 5.307 5.307 4.193 1.114 RESID 54 (T): CA 61.956 61.956 63.259 -1.303 RESID 54 (T): CB 70.170 70.170 69.112 1.058 RESID 54 (T): H 7.839 7.839 8.516 -0.677 RESID 55 (V): N 123.311 123.311 128.849 -5.538 RESID 55 (V): HA 4.766 4.766 4.363 0.403 RESID 55 (V): CA 59.677 59.677 59.534 0.143 RESID 55 (V): CB 35.987 35.987 34.005 1.982 RESID 55 (V): H 8.941 8.941 8.337 0.604 RESID 56 (S): N 115.664 115.664 122.994 -7.330 RESID 56 (S): HA 5.811 5.811 5.277 0.534 RESID 56 (S): CA 56.606 56.606 57.115 -0.509 RESID 56 (S): CB 67.712 67.712 64.884 2.828 RESID 56 (S): H 8.748 8.748 8.538 0.210 RESID 57 (C): N 113.093 113.093 117.443 -4.350 RESID 57 (C): HA 4.956 4.956 4.319 0.637 RESID 57 (C): CA 53.136 53.136 59.033 -5.897 RESID 57 (C): CB 48.859 48.859 30.935 17.924 RESID 57 (C): H 8.766 8.766 8.501 0.265 RESID 58 (T): N 115.221 115.221 122.788 -7.567 RESID 58 (T): HA 4.829 4.829 4.954 -0.125 RESID 58 (T): CA 61.394 61.394 62.109 -0.715 RESID 58 (T): CB 70.872 70.872 70.339 0.533 RESID 58 (T): H 8.440 8.440 7.976 0.464 RESID 59 (A): N 128.540 128.540 129.469 -0.929 RESID 59 (A): HA 4.442 4.442 4.936 -0.494 RESID 59 (A): CA 50.661 50.661 50.195 0.466 RESID 59 (A): CB 21.230 21.230 19.761 1.469 RESID 59 (A): H 8.489 8.489 8.025 0.464 RESID 60 (G): N 114.199 114.199 114.416 -0.217 RESID 60 (G): CA 47.668 47.668 46.884 0.784 RESID 60 (G): H 9.072 9.072 8.430 0.642 RESID 61 (D): N 122.847 122.847 125.573 -2.726 RESID 61 (D): HA 4.352 4.352 4.878 -0.526 RESID 61 (D): CA 54.605 54.605 53.601 1.004 RESID 61 (D): CB 41.278 41.278 41.511 -0.233 RESID 61 (D): H 8.553 8.553 8.523 0.030 RESID 62 (Q): N 117.800 117.800 119.034 -1.234 RESID 62 (Q): HA 4.190 4.190 4.519 -0.329 RESID 62 (Q): CA 55.357 55.357 54.968 0.389 RESID 62 (Q): CB 31.276 31.276 32.246 -0.970 RESID 62 (Q): H 7.703 7.703 7.544 0.159 RESID 63 (E): N 123.165 123.165 121.713 1.452 RESID 63 (E): HA 4.640 4.640 5.141 -0.501 RESID 63 (E): CA 55.465 55.465 55.631 -0.166 RESID 63 (E): CB 32.603 32.603 31.699 0.904 RESID 63 (E): H 8.143 8.143 8.844 -0.701 RESID 64 (H): N 125.182 125.182 124.847 0.335 RESID 64 (H): HA 4.764 4.764 5.057 -0.293 RESID 64 (H): CA 55.277 55.277 55.454 -0.177 RESID 64 (H): CB 33.100 33.100 34.411 -1.311 RESID 64 (H): H 8.925 8.925 8.951 -0.026 RESID 65 (T): N 120.044 120.044 113.211 6.833 RESID 65 (T): HA 4.996 4.996 5.305 -0.309 RESID 65 (T): CA 63.303 63.303 60.650 2.653 RESID 65 (T): CB 71.145 71.145 72.146 -1.001 RESID 65 (T): H 9.376 9.376 9.129 0.247 RESID 66 (M): N 126.414 126.414 121.413 5.001 RESID 66 (M): HA 5.512 5.512 4.934 0.578 RESID 66 (M): CA 52.610 52.610 55.189 -2.579 RESID 66 (M): CB 36.065 36.065 36.713 -0.648 RESID 66 (M): H 9.422 9.422 8.950 0.472 RESID 67 (Y): N 124.879 124.879 125.736 -0.857 RESID 67 (Y): HA 4.807 4.807 4.636 0.171 RESID 67 (Y): CA 57.601 57.601 59.688 -2.087 RESID 67 (Y): CB 40.700 40.700 39.705 0.995 RESID 67 (Y): H 9.023 9.023 8.238 0.785 RESID 68 (L): N 127.991 127.991 128.007 -0.016 RESID 68 (L): HA 4.783 4.783 4.754 0.029 RESID 68 (L): CA 52.795 52.795 53.939 -1.144 RESID 68 (L): CB 44.966 44.966 43.997 0.969 RESID 68 (L): H 8.714 8.714 8.802 -0.088 RESID 69 (N): N 125.992 125.992 125.540 0.452 RESID 69 (N): HA 4.458 4.458 5.325 -0.867 RESID 69 (N): CA 51.307 51.307 51.956 -0.650 RESID 69 (N): CB 37.896 37.896 39.409 -1.513 RESID 69 (N): H 8.369 8.369 8.750 -0.381 RESID 70 (A): N 122.336 122.336 124.647 -2.311 RESID 70 (A): HA 4.712 4.712 4.755 -0.043 RESID 70 (A): CA 50.121 50.121 51.682 -1.561 RESID 70 (A): CB 21.166 21.166 21.956 -0.790 RESID 70 (A): H 8.581 8.581 8.302 0.279 RESID 71 (K): N 120.661 120.661 119.975 0.686 RESID 71 (K): HA 4.307 4.307 4.743 -0.436 RESID 71 (K): CA 54.956 54.956 55.098 -0.142 RESID 71 (K): CB 32.867 32.867 34.817 -1.950 RESID 71 (K): H 8.558 8.558 8.501 0.057 RESID 72 (V): N 114.526 114.526 119.449 -4.923 RESID 72 (V): HA 4.379 4.379 4.379 -0.000 RESID 72 (V): CA 59.763 59.763 61.135 -1.371 RESID 72 (V): CB 34.225 34.225 32.047 2.178 RESID 72 (V): H 8.384 8.384 8.386 -0.002 RESID 73 (G): N 107.198 107.198 116.125 -8.927 RESID 73 (G): CA 45.354 45.354 45.341 0.013 RESID 73 (G): H 8.036 8.036 8.834 -0.798 RESID 74 (S): N 113.743 113.743 118.604 -4.861 RESID 74 (S): CA 58.043 58.043 56.803 1.240 RESID 74 (S): CB 64.622 64.622 63.061 1.561 RESID 74 (S): H 8.292 8.292 8.342 -0.050 RESID 75 (A): HA 4.145 4.145 4.404 -0.259 RESID 75 (A): CA 53.630 53.630 52.725 0.905 RESID 75 (A): CB 19.565 19.565 19.453 0.112 RESID 76 (D): N 117.216 117.216 120.364 -3.148 RESID 76 (D): HA 4.400 4.400 4.994 -0.594 RESID 76 (D): CA 55.110 55.110 53.378 1.732 RESID 76 (D): CB 41.466 41.466 43.434 -1.968 RESID 76 (D): H 8.189 8.189 8.242 -0.053 RESID 77 (D): HA 4.101 4.101 4.798 -0.697 RESID 77 (D): CA 53.040 53.040 53.563 -0.523 RESID 82 (A): HA 4.073 4.073 3.985 0.088 RESID 82 (A): CA 53.462 53.462 53.762 -0.300 RESID 82 (A): CB 19.492 19.492 17.553 1.939 RESID 83 (A): N 120.555 120.555 124.426 -3.871 RESID 83 (A): HA 4.922 4.922 4.538 0.384 RESID 83 (A): CA 53.158 53.158 51.393 1.765 RESID 83 (A): H 8.048 8.048 8.046 0.002 RESID 96 (D): HA 4.101 4.101 4.744 -0.643 RESID 96 (D): CA 56.270 56.270 53.532 2.738 RESID 96 (D): CB 42.369 42.369 41.754 0.615 RESID 97 (G): N 106.760 106.760 108.850 -2.090 RESID 97 (G): CA 45.934 45.934 44.876 1.058 RESID 97 (G): H 8.313 8.313 8.471 -0.158 RESID 98 (S): N 114.252 114.252 119.138 -4.886 RESID 98 (S): HA 4.281 4.281 4.536 -0.255 RESID 98 (S): CA 59.061 59.061 58.584 0.477 RESID 98 (S): CB 64.152 64.152 64.074 0.078 RESID 98 (S): H 8.179 8.179 8.338 -0.159 RESID 99 (V): N 119.765 119.765 125.091 -5.326 RESID 99 (V): HA 3.993 3.993 4.234 -0.241 RESID 99 (V): CA 62.728 62.728 63.171 -0.443 RESID 99 (V): CB 32.891 32.891 32.163 0.728 RESID 99 (V): H 7.978 7.978 8.346 -0.368 RESID 100 (A): N 126.348 126.348 122.422 3.926 RESID 100 (A): HA 4.119 4.119 4.579 -0.460 RESID 100 (A): CA 52.933 52.933 52.130 0.803 RESID 100 (A): CB 20.172 20.172 18.899 1.273 RESID 100 (A): H 8.244 8.244 7.798 0.446 RESID 101 (K): N 118.495 118.495 119.600 -1.105 RESID 101 (K): HA 4.227 4.227 4.375 -0.148 RESID 101 (K): CA 56.279 56.279 55.994 0.285 RESID 101 (K): CB 33.917 33.917 32.341 1.576 RESID 101 (K): H 8.105 8.105 8.000 0.105 RESID 102 (L): N 123.225 123.225 121.137 2.088 RESID 102 (L): HA 4.240 4.240 4.515 -0.275 RESID 102 (L): CA 55.200 55.200 54.193 1.007 RESID 102 (L): CB 43.033 43.033 43.370 -0.336 RESID 102 (L): H 8.308 8.308 7.535 0.773 RESID 103 (G): N 108.552 108.552 109.383 -0.831 RESID 103 (G): CA 45.287 45.287 44.380 0.907 RESID 103 (G): H 8.286 8.286 8.262 0.024 RESID 104 (V): N 118.898 118.898 119.577 -0.679 RESID 104 (V): HA 4.386 4.386 3.803 0.583 RESID 104 (V): CA 62.978 62.978 64.850 -1.872 RESID 104 (V): CB 32.901 32.901 32.089 0.812 RESID 104 (V): H 7.845 7.845 8.173 -0.328 RESID 105 (H): HA 4.697 4.697 4.715 -0.018 RESID 105 (H): CA 55.848 55.848 56.740 -0.892 RESID 105 (H): CB 32.961 32.961 30.390 2.571 RESID 106 (G): N 108.707 108.707 108.593 0.114 RESID 106 (G): CA 45.687 45.687 44.636 1.051 RESID 106 (G): H 8.318 8.318 7.938 0.380 RESID 107 (L): N 121.670 121.670 123.804 -2.134 RESID 107 (L): HA 4.402 4.402 4.774 -0.372 RESID 107 (L): CA 55.497 55.497 53.980 1.517 RESID 107 (L): CB 43.632 43.632 45.558 -1.926 RESID 107 (L): H 8.191 8.191 8.422 -0.231 RESID 108 (S): N 118.838 118.838 117.722 1.116 RESID 108 (S): HA 4.704 4.704 4.710 -0.006 RESID 108 (S): CA 57.430 57.430 57.388 0.042 RESID 108 (S): CB 65.954 65.954 63.699 2.255 RESID 108 (S): H 8.523 8.523 8.288 0.235 RESID 109 (M): N 123.671 123.671 125.824 -2.153 RESID 109 (M): HA 5.118 5.118 4.644 0.474 RESID 109 (M): CA 55.146 55.146 56.169 -1.023 RESID 109 (M): CB 35.799 35.799 34.877 0.922 RESID 109 (M): H 8.351 8.351 8.366 -0.015 RESID 110 (S): N 118.211 118.211 114.541 3.670 RESID 110 (S): HA 4.668 4.668 5.146 -0.478 RESID 110 (S): CA 57.103 57.103 57.303 -0.200 RESID 110 (S): CB 66.659 66.659 67.666 -1.007 RESID 110 (S): H 9.061 9.061 8.158 0.903 RESID 111 (V): N 119.042 119.042 116.892 2.150 RESID 111 (V): HA 4.290 4.290 4.852 -0.562 RESID 111 (V): CA 61.166 61.166 59.400 1.766 RESID 111 (V): CB 33.733 33.733 33.824 -0.091 RESID 111 (V): H 7.923 7.923 8.302 -0.379 RESID 112 (K): N 126.477 126.477 126.325 0.152 RESID 112 (K): HA 4.506 4.506 4.577 -0.070 RESID 112 (K): CA 54.832 54.832 54.905 -0.073 RESID 112 (K): CB 35.955 35.955 34.901 1.054 RESID 112 (K): H 9.181 9.181 9.049 0.132 RESID 113 (E): N 121.962 121.962 123.620 -1.658 RESID 113 (E): HA 5.236 5.236 4.920 0.316 RESID 113 (E): CA 54.795 54.795 55.371 -0.576 RESID 113 (E): CB 30.714 30.714 30.958 -0.244 RESID 113 (E): H 8.410 8.410 8.667 -0.257 RESID 114 (V): N 122.453 122.453 123.727 -1.274 RESID 114 (V): HA 4.160 4.160 4.538 -0.378 RESID 114 (V): CA 61.646 61.646 59.207 2.439 RESID 114 (V): CB 35.564 35.564 33.518 2.046 RESID 114 (V): H 8.744 8.744 8.297 0.447 RESID 115 (S): HA 3.884 3.884 4.223 -0.339 RESID 115 (S): CA 58.726 58.726 60.098 -1.372 RESID 115 (S): CB 62.588 62.588 62.821 -0.233 RESID 116 (G): N 126.353 126.353 112.535 13.818 RESID 116 (G): CA 45.766 45.766 45.997 -0.231 RESID 116 (G): H 8.744 8.744 8.160 0.584 RESID 117 (K): N 120.735 120.735 119.299 1.436 RESID 117 (K): HA 4.600 4.600 4.740 -0.140 RESID 117 (K): CA 55.273 55.273 54.814 0.459 RESID 117 (K): CB 36.333 36.333 36.803 -0.470 RESID 117 (K): H 7.934 7.934 8.204 -0.270 RESID 118 (V): N 117.642 117.642 116.781 0.861 RESID 118 (V): HA 4.157 4.157 5.030 -0.873 RESID 118 (V): CA 61.745 61.745 60.692 1.053 RESID 118 (V): CB 33.627 33.627 33.362 0.265 RESID 118 (V): H 7.619 7.619 7.661 -0.042 RESID 119 (F): N 121.052 121.052 125.124 -4.072 RESID 119 (F): HA 5.213 5.213 5.452 -0.239 RESID 119 (F): CA 55.468 55.468 55.568 -0.100 RESID 119 (F): CB 42.987 42.987 41.574 1.413 RESID 119 (F): H 8.860 8.860 8.434 0.426 RESID 120 (L): N 117.758 117.758 118.015 -0.257 RESID 120 (L): HA 5.102 5.102 5.013 0.089 RESID 120 (L): CA 52.993 52.993 54.298 -1.305 RESID 120 (L): CB 44.439 44.439 47.032 -2.593 RESID 120 (L): H 8.576 8.576 8.715 -0.139 RESID 121 (Q): N 116.064 116.064 116.717 -0.653 RESID 121 (Q): HA 4.289 4.289 3.891 0.398 RESID 121 (Q): CA 54.980 54.980 54.422 0.558 RESID 121 (Q): CB 33.042 33.042 31.826 1.216 RESID 121 (Q): H 8.481 8.481 8.006 0.475 RESID 122 (C): N 120.052 120.052 120.875 -0.823 RESID 122 (C): HA 5.240 5.240 5.014 0.226 RESID 122 (C): CA 54.865 54.865 56.257 -1.392 RESID 122 (C): CB 44.500 44.500 30.728 13.772 RESID 122 (C): H 9.203 9.203 8.224 0.979 RESID 123 (Q): N 115.174 115.174 121.076 -5.902 RESID 123 (Q): HA 4.421 4.421 4.504 -0.083 RESID 123 (Q): CA 55.682 55.682 55.702 -0.020 RESID 123 (Q): CB 32.613 32.613 29.880 2.733 RESID 123 (Q): H 8.106 8.106 8.606 -0.500 RESID 124 (E): N 120.534 120.534 125.982 -5.448 RESID 124 (E): HA 4.148 4.148 4.676 -0.528 RESID 124 (E): CA 55.960 55.960 56.300 -0.340 RESID 124 (E): CB 32.752 32.752 31.965 0.786 RESID 124 (E): H 8.578 8.578 8.942 -0.364 RESID 132 (Y): N 122.981 122.981 119.081 3.900 RESID 132 (Y): HA 4.392 4.392 4.758 -0.366 RESID 132 (Y): CA 55.015 55.015 56.604 -1.589 RESID 132 (Y): H 8.286 8.286 8.371 -0.085 RESID 133 (L): N 122.894 122.894 123.961 -1.067 RESID 133 (L): HA 4.608 4.608 4.425 0.183 RESID 133 (L): CA 55.155 55.155 54.972 0.183 RESID 133 (L): CB 43.071 43.071 42.568 0.503 RESID 133 (L): H 8.102 8.102 8.674 -0.572 RESID 134 (W): N 125.713 125.713 126.570 -0.857 RESID 134 (W): HA 5.518 5.518 5.252 0.266 RESID 134 (W): CA 56.406 56.406 56.275 0.131 RESID 134 (W): CB 32.329 32.329 32.568 -0.239 RESID 134 (W): H 8.763 8.763 8.395 0.368 RESID 135 (K): N 118.492 118.492 128.879 -10.387 RESID 135 (K): HA 5.229 5.229 4.935 0.294 RESID 135 (K): CA 55.041 55.041 53.924 1.117 RESID 135 (K): CB 38.016 38.016 36.517 1.500 RESID 135 (K): H 9.321 9.321 8.856 0.465 RESID 136 (K): N 121.232 121.232 127.541 -6.309 RESID 136 (K): HA 4.691 4.691 4.554 0.137 RESID 136 (K): CA 55.145 55.145 56.095 -0.950 RESID 136 (K): CB 35.015 35.015 34.287 0.728 RESID 136 (K): H 8.509 8.509 7.648 0.861 RESID 137 (G): N 116.933 116.933 111.928 5.005 RESID 137 (G): CA 47.469 47.469 47.216 0.253 RESID 137 (G): H 8.641 8.641 8.584 0.057 RESID 138 (K): N 124.712 124.712 118.546 6.166 RESID 138 (K): HA 4.426 4.426 4.389 0.037 RESID 138 (K): CA 57.174 57.174 56.132 1.042 RESID 138 (K): CB 33.087 33.087 33.482 -0.395 RESID 138 (K): H 8.963 8.963 8.153 0.810 RESID 139 (E): N 120.229 120.229 118.085 2.144 RESID 139 (E): HA 4.173 4.173 4.400 -0.227 RESID 139 (E): CA 56.264 56.264 54.511 1.753 RESID 139 (E): CB 31.206 31.206 31.304 -0.098 RESID 139 (E): H 8.011 8.011 7.609 0.402 RESID 140 (E): N 123.311 123.311 125.067 -1.756 RESID 140 (E): HA 4.218 4.218 3.959 0.259 RESID 140 (E): CA 57.686 57.686 57.727 -0.041 RESID 140 (E): CB 30.504 30.504 30.107 0.397 RESID 140 (E): H 8.811 8.811 8.552 0.259 RESID 141 (L): N 121.782 121.782 117.874 3.908 RESID 141 (L): HA 4.452 4.452 4.744 -0.292 RESID 141 (L): CA 55.216 55.216 53.330 1.886 RESID 141 (L): CB 43.211 43.211 43.836 -0.625 RESID 141 (L): H 9.291 9.291 8.265 1.026 RESID 142 (G): N 125.924 125.924 106.464 19.460 RESID 142 (G): CA 44.571 44.571 44.936 -0.365 RESID 142 (G): H 7.060 7.060 8.375 -1.315 RESID 143 (N): N 117.181 117.181 119.915 -2.734 RESID 143 (N): HA 5.902 5.902 4.590 1.312 RESID 143 (N): CA 52.908 52.908 54.087 -1.179 RESID 143 (N): CB 40.333 40.333 38.549 1.784 RESID 143 (N): H 8.472 8.472 8.401 0.071 RESID 144 (M): N 117.970 117.970 120.515 -2.545 RESID 144 (M): HA 4.747 4.747 4.897 -0.150 RESID 144 (M): CA 56.085 56.085 54.509 1.576 RESID 144 (M): CB 36.425 36.425 36.094 0.330 RESID 144 (M): H 9.270 9.270 7.901 1.369 RESID 145 (R): N 125.032 125.032 120.670 4.362 RESID 145 (R): HA 4.275 4.275 3.931 0.344 RESID 145 (R): CA 58.881 58.881 58.753 0.128 RESID 145 (R): CB 31.307 31.307 30.624 0.683 RESID 145 (R): H 9.085 9.085 8.667 0.418 RESID 146 (Q): N 112.668 112.668 116.452 -3.784 RESID 146 (Q): HA 4.904 4.904 4.715 0.189 RESID 146 (Q): CA 54.355 54.355 54.599 -0.244 RESID 146 (Q): CB 31.933 31.933 31.831 0.102 RESID 146 (Q): H 7.599 7.599 7.732 -0.133 RESID 147 (L): N 122.152 122.152 126.227 -4.075 RESID 147 (L): HA 4.023 4.023 4.200 -0.177 RESID 147 (L): CA 53.221 53.221 55.347 -2.126 RESID 147 (L): CB 43.702 43.702 42.389 1.312 RESID 147 (L): H 8.130 8.130 8.353 -0.223 RESID 148 (D): N 124.520 124.520 126.714 -2.194 RESID 148 (D): HA 3.921 3.921 4.553 -0.632 RESID 148 (D): CA 53.321 53.321 53.296 0.025 RESID 148 (D): CB 41.456 41.456 41.407 0.049 RESID 148 (D): H 8.008 8.008 8.275 -0.267 RESID 149 (L): N 124.941 124.941 122.114 2.827 RESID 149 (L): HA 3.913 3.913 4.555 -0.642 RESID 149 (L): CA 54.188 54.188 53.080 1.108 RESID 149 (L): CB 42.298 42.298 41.061 1.237 RESID 149 (L): H 8.790 8.790 8.145 0.645 RESID 150 (G): N 108.901 108.901 106.268 2.633 RESID 150 (G): CA 44.530 44.530 45.572 -1.042 RESID 150 (G): H 8.744 8.744 7.205 1.539 RESID 151 (A): N 118.338 118.338 120.444 -2.106 RESID 151 (A): HA 4.234 4.234 4.670 -0.436 RESID 151 (A): CA 52.370 52.370 49.434 2.936 RESID 151 (A): CB 19.150 19.150 22.035 -2.885 RESID 151 (A): H 8.167 8.167 8.046 0.121 RESID 152 (I): N 121.825 121.825 120.956 0.869 RESID 152 (I): HA 2.910 2.910 4.016 -1.106 RESID 152 (I): CA 65.565 65.565 64.718 0.847 RESID 152 (I): CB 39.588 39.588 38.944 0.644 RESID 152 (I): H 8.269 8.269 8.040 0.229 RESID 153 (Y): N 109.544 109.544 117.558 -8.014 RESID 153 (Y): HA 4.119 4.119 4.491 -0.372 RESID 153 (Y): CA 59.598 59.598 58.499 1.099 RESID 153 (Y): CB 37.358 37.358 38.240 -0.882 RESID 153 (Y): H 6.757 6.757 7.667 -0.910 RESID 154 (D): N 117.255 117.255 121.734 -4.479 RESID 154 (D): HA 4.704 4.704 4.631 0.073 RESID 154 (D): CA 54.897 54.897 51.740 3.157 RESID 154 (D): CB 40.733 40.733 39.700 1.033 RESID 154 (D): H 7.092 7.092 7.237 -0.145 RESID 155 (D): N 115.759 115.759 120.960 -5.201 RESID 155 (D): HA 4.233 4.233 4.676 -0.443 RESID 155 (D): CA 55.500 55.500 53.780 1.720 RESID 155 (D): CB 39.467 39.467 40.249 -0.782 RESID 155 (D): H 7.855 7.855 7.599 0.256 RESID 156 (P): HA 4.151 4.151 4.392 -0.241 RESID 156 (P): CA 64.485 64.485 63.258 1.227 RESID 156 (P): CB 31.692 31.692 32.383 -0.691 RESID 157 (R): N 115.980 115.980 118.163 -2.183 RESID 157 (R): HA 5.141 5.141 4.077 1.064 RESID 157 (R): CA 54.793 54.793 57.996 -3.203 RESID 157 (R): CB 34.607 34.607 31.026 3.581 RESID 157 (R): H 7.888 7.888 9.029 -1.141 RESID 158 (G): N 106.901 106.901 105.677 1.224 RESID 158 (G): CA 45.611 45.611 44.574 1.037 RESID 158 (G): H 8.344 8.344 7.159 1.185 RESID 159 (T): N 116.699 116.699 118.627 -1.928 RESID 159 (T): CA 63.319 63.319 60.873 2.446 RESID 159 (T): CB 69.870 69.870 69.855 0.015 RESID 159 (T): H 8.228 8.228 7.917 0.311 RESID 160 (Y): N 123.979 123.979 126.547 -2.568 RESID 160 (Y): HA 5.354 5.354 5.015 0.339 RESID 160 (Y): CA 57.629 57.629 54.827 2.802 RESID 160 (Y): CB 43.854 43.854 41.842 2.012 RESID 160 (Y): H 8.782 8.782 8.447 0.335 RESID 161 (T): N 115.752 115.752 115.572 0.180 RESID 161 (T): HA 5.509 5.509 5.088 0.421 RESID 161 (T): CA 61.354 61.354 62.032 -0.678 RESID 161 (T): CB 73.921 73.921 70.741 3.180 RESID 161 (T): H 9.096 9.096 8.941 0.155 RESID 162 (C): N 119.476 119.476 126.275 -6.799 RESID 162 (C): HA 4.533 4.533 4.965 -0.432 RESID 162 (C): CA 52.737 52.737 57.489 -4.752 RESID 162 (C): CB 43.843 43.843 30.084 13.759 RESID 162 (C): H 8.580 8.580 9.168 -0.588 RESID 163 (Q): N 120.977 120.977 123.724 -2.747 RESID 163 (Q): HA 4.948 4.948 4.444 0.504 RESID 163 (Q): CA 55.216 55.216 55.222 -0.006 RESID 163 (Q): CB 33.242 33.242 32.579 0.663 RESID 163 (Q): H 9.218 9.218 8.194 1.024 RESID 164 (R): N 123.963 123.963 120.652 3.311 RESID 164 (R): HA 4.218 4.218 4.393 -0.175 RESID 164 (R): CA 57.103 57.103 57.355 -0.252 RESID 164 (R): CB 32.737 32.737 30.870 1.867 RESID 164 (R): H 8.546 8.546 8.334 0.212 RESID 165 (D): N 115.195 115.195 114.576 0.619 RESID 165 (D): HA 4.669 4.669 4.706 -0.037 RESID 165 (D): CA 53.932 53.932 52.532 1.400 RESID 165 (D): CB 41.643 41.643 42.895 -1.252 RESID 165 (D): H 8.040 8.040 7.529 0.511 RESID 166 (E): N 113.922 113.922 120.270 -6.348 RESID 166 (E): HA 3.749 3.749 3.998 -0.249 RESID 166 (E): CA 59.194 59.194 59.733 -0.539 RESID 166 (E): CB 29.486 29.486 29.793 -0.306 RESID 166 (E): H 8.745 8.745 8.785 -0.040 RESID 167 (N): N 113.556 113.556 118.552 -4.996 RESID 167 (N): HA 4.600 4.600 4.615 -0.015 RESID 167 (N): CA 54.283 54.283 52.749 1.534 RESID 167 (N): CB 40.577 40.577 37.000 3.577 RESID 167 (N): H 8.540 8.540 8.555 -0.015 RESID 168 (V): N 120.903 120.903 114.710 6.193 RESID 168 (V): HA 3.942 3.942 3.929 0.013 RESID 168 (V): CA 63.171 63.171 63.628 -0.457 RESID 168 (V): CB 32.901 32.901 31.646 1.255 RESID 168 (V): H 7.818 7.818 7.582 0.236 RESID 169 (N): N 120.789 120.789 121.419 -0.630 RESID 169 (N): HA 4.963 4.963 4.686 0.277 RESID 169 (N): CA 52.727 52.727 53.452 -0.725 RESID 169 (N): CB 42.240 42.240 40.596 1.644 RESID 169 (N): H 8.104 8.104 8.576 -0.472 RESID 170 (S): N 111.999 111.999 117.705 -5.706 RESID 170 (S): HA 4.505 4.505 4.567 -0.062 RESID 170 (S): CA 59.066 59.066 58.811 0.255 RESID 170 (S): CB 65.677 65.677 62.797 2.880 RESID 170 (S): H 8.104 8.104 8.076 0.028 RESID 171 (T): N 121.052 121.052 123.211 -2.159 RESID 171 (T): HA 5.430 5.430 4.554 0.876 RESID 171 (T): CA 62.194 62.194 63.039 -0.846 RESID 171 (T): CB 72.220 72.220 69.002 3.218 RESID 171 (T): H 8.397 8.397 8.202 0.195 RESID 172 (L): N 130.063 130.063 129.665 0.398 RESID 172 (L): HA 4.718 4.718 4.644 0.074 RESID 172 (L): CA 54.832 54.832 53.435 1.397 RESID 172 (L): CB 48.599 48.599 42.512 6.087 RESID 172 (L): H 9.515 9.515 8.919 0.596 RESID 173 (H): CB 27.207 27.207 32.347 -5.140 RESID 176 (Y): N 130.457 130.457 119.815 10.642 RESID 176 (Y): HA 4.886 4.886 5.315 -0.429 RESID 176 (Y): CA 57.628 57.628 55.400 2.228 RESID 176 (Y): CB 40.201 40.201 40.485 -0.284 RESID 176 (Y): H 7.851 7.851 7.846 0.005 RESID 177 (R): N 123.397 123.397 121.232 2.165 RESID 177 (R): HA 4.211 4.211 4.488 -0.277 RESID 177 (R): CA 55.855 55.855 56.389 -0.534 RESID 177 (R): CB 31.076 31.076 31.174 -0.098 RESID 177 (R): H 8.591 8.591 8.819 -0.228 N HA C CA CB H RESID 6 (Q): -2.239 -0.181 ----- -0.167 0.657 -0.130 RESID 7 (E): 0.139 0.050 ----- 0.158 1.482 -0.175 RESID 8 (E): 0.074 0.380 ----- -3.408 3.746 -0.546 RESID 9 (F): 2.979 ----- ----- ----- ----- 0.673 RESID 10 (A): 0.583 0.635 ----- -1.253 4.019 -0.559 RESID 11 (V): 2.572 -0.433 ----- 1.041 2.625 0.443 RESID 12 (E): 0.206 -0.111 ----- -0.224 1.311 -0.077 RESID 13 (I): -0.541 0.357 ----- -0.822 0.471 0.100 RESID 14 (S): 0.680 -0.232 ----- -1.427 -0.160 -0.253 RESID 15 (G): ----- ----- ----- 0.636 ----- ----- RESID 16 (T): -3.357 -0.364 ----- 0.712 -0.473 0.389 RESID 17 (T): -0.122 -0.233 ----- -0.154 -2.000 0.792 RESID 18 (V): 0.084 -0.594 ----- 2.020 -0.817 -0.293 RESID 19 (T): 0.343 ----- ----- 3.280 -0.927 -0.256 RESID 20 (I): -13.743 -0.391 ----- 0.043 -0.035 1.745 RESID 21 (T): -1.778 0.475 ----- -0.861 0.404 0.931 RESID 22 (C): -1.582 -1.477 ----- -1.257 12.988 0.841 RESID 23 (P): ----- -0.637 ----- 1.212 -0.593 ----- RESID 24 (S): -6.946 0.233 ----- -2.542 2.473 -1.273 RESID 25 (S): 0.004 -0.022 ----- -1.241 -0.086 -0.065 RESID 26 (G): -1.623 ----- ----- 0.122 ----- -0.012 RESID 27 (D): -3.329 -0.179 ----- 1.101 -0.537 0.407 RESID 28 (D): -2.467 -0.318 ----- -0.172 0.032 0.323 RESID 29 (I): -1.562 0.007 ----- 0.123 -0.330 -0.110 RESID 30 (K): -1.738 0.170 ----- 0.134 2.241 0.064 RESID 31 (W): -3.449 0.647 ----- -0.118 3.834 0.014 RESID 32 (K): 1.083 -0.337 ----- -2.069 4.296 0.371 RESID 33 (P): ----- 0.092 ----- -0.920 3.699 ----- RESID 34 (D): 4.382 0.336 ----- -1.522 0.920 -0.325 RESID 35 (P): ----- -0.050 ----- 0.521 0.849 ----- RESID 36 (A): -2.954 0.017 ----- 0.484 0.053 -0.122 RESID 37 (L): 3.769 -0.496 ----- 2.369 -2.679 0.388 RESID 38 (G): 19.371 ----- ----- 1.476 ----- -0.145 RESID 39 (D): 0.518 -0.003 ----- -0.216 -1.732 1.440 RESID 40 (N): 3.133 -0.111 ----- -0.140 -0.264 0.492 RESID 41 (N): 3.903 -0.421 ----- 2.830 -0.105 0.008 RESID 42 (K): -0.501 0.350 ----- -0.904 0.216 0.456 RESID 43 (Y): 2.307 -0.568 ----- 1.193 0.659 -0.124 RESID 44 (I): -3.415 0.514 ----- 1.318 3.620 -0.931 RESID 45 (I): -3.276 -0.239 ----- -0.753 1.727 -0.076 RESID 46 (Q): -2.723 -0.507 ----- 1.366 -2.480 -0.082 RESID 47 (N): -0.842 -0.062 ----- -1.117 -0.122 0.260 RESID 48 (H): -1.292 0.001 ----- 0.202 1.295 0.413 RESID 49 (D): 2.856 -0.529 ----- 0.668 -2.209 -0.280 RESID 50 (S): -16.845 -0.272 ----- -4.864 -0.974 -3.180 RESID 51 (S): -3.489 -0.155 ----- 0.011 -1.809 -0.527 RESID 52 (P): ----- -0.679 ----- 2.122 -0.061 ----- RESID 53 (L): 8.890 0.203 ----- -0.224 1.869 0.753 RESID 54 (T): -2.040 1.114 ----- -1.303 1.058 -0.677 RESID 55 (V): -5.538 0.403 ----- 0.143 1.982 0.604 RESID 56 (S): -7.330 0.534 ----- -0.509 2.828 0.210 RESID 57 (C): -4.350 0.637 ----- -5.897 17.924 0.265 RESID 58 (T): -7.567 -0.125 ----- -0.715 0.533 0.464 RESID 59 (A): -0.929 -0.494 ----- 0.466 1.469 0.464 RESID 60 (G): -0.217 ----- ----- 0.784 ----- 0.642 RESID 61 (D): -2.726 -0.526 ----- 1.004 -0.233 0.030 RESID 62 (Q): -1.234 -0.329 ----- 0.389 -0.970 0.159 RESID 63 (E): 1.452 -0.501 ----- -0.166 0.904 -0.701 RESID 64 (H): 0.335 -0.293 ----- -0.177 -1.311 -0.026 RESID 65 (T): 6.833 -0.309 ----- 2.653 -1.001 0.247 RESID 66 (M): 5.001 0.578 ----- -2.579 -0.648 0.472 RESID 67 (Y): -0.857 0.171 ----- -2.087 0.995 0.785 RESID 68 (L): -0.016 0.029 ----- -1.144 0.969 -0.088 RESID 69 (N): 0.452 -0.867 ----- -0.650 -1.513 -0.381 RESID 70 (A): -2.311 -0.043 ----- -1.561 -0.790 0.279 RESID 71 (K): 0.686 -0.436 ----- -0.142 -1.950 0.057 RESID 72 (V): -4.923 -0.000 ----- -1.371 2.178 -0.002 RESID 73 (G): -8.927 ----- ----- 0.013 ----- -0.798 RESID 74 (S): -4.861 ----- ----- 1.240 1.561 -0.050 RESID 75 (A): ----- -0.259 ----- 0.905 0.112 ----- RESID 76 (D): -3.148 -0.594 ----- 1.732 -1.968 -0.053 RESID 77 (D): ----- -0.697 ----- -0.523 ----- ----- RESID 82 (A): ----- 0.088 ----- -0.300 1.939 ----- RESID 83 (A): -3.871 0.384 ----- 1.765 ----- 0.002 RESID 96 (D): ----- -0.643 ----- 2.738 0.615 ----- RESID 97 (G): -2.090 ----- ----- 1.058 ----- -0.158 RESID 98 (S): -4.886 -0.255 ----- 0.477 0.078 -0.159 RESID 99 (V): -5.326 -0.241 ----- -0.443 0.728 -0.368 RESID 100 (A): 3.926 -0.460 ----- 0.803 1.273 0.446 RESID 101 (K): -1.105 -0.148 ----- 0.285 1.576 0.105 RESID 102 (L): 2.088 -0.275 ----- 1.007 -0.336 0.773 RESID 103 (G): -0.831 ----- ----- 0.907 ----- 0.024 RESID 104 (V): -0.679 0.583 ----- -1.872 0.812 -0.328 RESID 105 (H): ----- -0.018 ----- -0.892 2.571 ----- RESID 106 (G): 0.114 ----- ----- 1.051 ----- 0.380 RESID 107 (L): -2.134 -0.372 ----- 1.517 -1.926 -0.231 RESID 108 (S): 1.116 -0.006 ----- 0.042 2.255 0.235 RESID 109 (M): -2.153 0.474 ----- -1.023 0.922 -0.015 RESID 110 (S): 3.670 -0.478 ----- -0.200 -1.007 0.903 RESID 111 (V): 2.150 -0.562 ----- 1.766 -0.091 -0.379 RESID 112 (K): 0.152 -0.070 ----- -0.073 1.054 0.132 RESID 113 (E): -1.658 0.316 ----- -0.576 -0.244 -0.257 RESID 114 (V): -1.274 -0.378 ----- 2.439 2.046 0.447 RESID 115 (S): ----- -0.339 ----- -1.372 -0.233 ----- RESID 116 (G): 13.818 ----- ----- -0.231 ----- 0.584 RESID 117 (K): 1.436 -0.140 ----- 0.459 -0.470 -0.270 RESID 118 (V): 0.861 -0.873 ----- 1.053 0.265 -0.042 RESID 119 (F): -4.072 -0.239 ----- -0.100 1.413 0.426 RESID 120 (L): -0.257 0.089 ----- -1.305 -2.593 -0.139 RESID 121 (Q): -0.653 0.398 ----- 0.558 1.216 0.475 RESID 122 (C): -0.823 0.226 ----- -1.392 13.772 0.979 RESID 123 (Q): -5.902 -0.083 ----- -0.020 2.733 -0.500 RESID 124 (E): -5.448 -0.528 ----- -0.340 0.786 -0.364 RESID 132 (Y): 3.900 -0.366 ----- -1.589 ----- -0.085 RESID 133 (L): -1.067 0.183 ----- 0.183 0.503 -0.572 RESID 134 (W): -0.857 0.266 ----- 0.131 -0.239 0.368 RESID 135 (K): -10.387 0.294 ----- 1.117 1.500 0.465 RESID 136 (K): -6.309 0.137 ----- -0.950 0.728 0.861 RESID 137 (G): 5.005 ----- ----- 0.253 ----- 0.057 RESID 138 (K): 6.166 0.037 ----- 1.042 -0.395 0.810 RESID 139 (E): 2.144 -0.227 ----- 1.753 -0.098 0.402 RESID 140 (E): -1.756 0.259 ----- -0.041 0.397 0.259 RESID 141 (L): 3.908 -0.292 ----- 1.886 -0.625 1.026 RESID 142 (G): 19.460 ----- ----- -0.365 ----- -1.315 RESID 143 (N): -2.734 1.312 ----- -1.179 1.784 0.071 RESID 144 (M): -2.545 -0.150 ----- 1.576 0.330 1.369 RESID 145 (R): 4.362 0.344 ----- 0.128 0.683 0.418 RESID 146 (Q): -3.784 0.189 ----- -0.244 0.102 -0.133 RESID 147 (L): -4.075 -0.177 ----- -2.126 1.312 -0.223 RESID 148 (D): -2.194 -0.632 ----- 0.025 0.049 -0.267 RESID 149 (L): 2.827 -0.642 ----- 1.108 1.237 0.645 RESID 150 (G): 2.633 ----- ----- -1.042 ----- 1.539 RESID 151 (A): -2.106 -0.436 ----- 2.936 -2.885 0.121 RESID 152 (I): 0.869 -1.106 ----- 0.847 0.644 0.229 RESID 153 (Y): -8.014 -0.372 ----- 1.099 -0.882 -0.910 RESID 154 (D): -4.479 0.073 ----- 3.157 1.033 -0.145 RESID 155 (D): -5.201 -0.443 ----- 1.720 -0.782 0.256 RESID 156 (P): ----- -0.241 ----- 1.227 -0.691 ----- RESID 157 (R): -2.183 1.064 ----- -3.203 3.581 -1.141 RESID 158 (G): 1.224 ----- ----- 1.037 ----- 1.185 RESID 159 (T): -1.928 ----- ----- 2.446 0.015 0.311 RESID 160 (Y): -2.568 0.339 ----- 2.802 2.012 0.335 RESID 161 (T): 0.180 0.421 ----- -0.678 3.180 0.155 RESID 162 (C): -6.799 -0.432 ----- -4.752 13.759 -0.588 RESID 163 (Q): -2.747 0.504 ----- -0.006 0.663 1.024 RESID 164 (R): 3.311 -0.175 ----- -0.252 1.867 0.212 RESID 165 (D): 0.619 -0.037 ----- 1.400 -1.252 0.511 RESID 166 (E): -6.348 -0.249 ----- -0.539 -0.306 -0.040 RESID 167 (N): -4.996 -0.015 ----- 1.534 3.577 -0.015 RESID 168 (V): 6.193 0.013 ----- -0.457 1.255 0.236 RESID 169 (N): -0.630 0.277 ----- -0.725 1.644 -0.472 RESID 170 (S): -5.706 -0.062 ----- 0.255 2.880 0.028 RESID 171 (T): -2.159 0.876 ----- -0.846 3.218 0.195 RESID 172 (L): 0.398 0.074 ----- 1.397 6.087 0.596 RESID 173 (H): ----- ----- ----- ----- -5.140 ----- RESID 176 (Y): 10.642 -0.429 ----- 2.228 -0.284 0.005 RESID 177 (R): 2.165 -0.277 ----- -0.534 -0.098 -0.228 DATA CS_STAT_INFO N RMS: 4.844 ppm Count: 134 Average Difference: 0.698 +/- 4.811 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 157 Average Difference: 0.064 +/- 0.418 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: 1.493 ppm Count: 146 Average Difference: -0.073 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 3.125 ppm Count: 130 Average Difference: -0.990 +/- 2.975 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 134 Average Difference: -0.104 +/- 0.600 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 44.229 1.434 RESID 6 (Q): N 117.952 117.952 116.996 0.956 RESID 6 (Q): HA 4.199 4.199 3.887 0.312 RESID 6 (Q): CA 55.767 55.767 54.959 0.808 RESID 6 (Q): CB 30.183 30.183 29.921 0.262 RESID 6 (Q): H 8.143 8.143 8.103 0.040 RESID 7 (E): N 120.150 120.150 122.247 -2.097 RESID 7 (E): HA 4.090 4.090 4.548 -0.458 RESID 7 (E): CA 57.080 57.080 55.433 1.647 RESID 7 (E): CB 30.461 30.461 29.430 1.031 RESID 7 (E): H 8.468 8.468 8.925 -0.457 RESID 8 (E): N 117.498 117.498 120.459 -2.961 RESID 8 (E): HA 4.440 4.440 4.066 0.374 RESID 8 (E): CA 55.256 55.256 58.270 -3.014 RESID 8 (E): CB 33.805 33.805 29.959 3.846 RESID 8 (E): H 7.997 7.997 7.946 0.051 RESID 9 (F): N 121.043 121.043 118.391 2.652 RESID 9 (F): H 8.459 8.459 8.279 0.180 RESID 10 (A): N 120.252 120.252 117.035 3.217 RESID 10 (A): HA 4.602 4.602 4.030 0.572 RESID 10 (A): CA 51.150 51.150 52.373 -1.222 RESID 10 (A): CB 21.300 21.300 17.493 3.807 RESID 10 (A): H 7.566 7.566 8.172 -0.606 RESID 11 (V): N 119.476 119.476 117.446 2.030 RESID 11 (V): HA 4.234 4.234 5.235 -1.001 RESID 11 (V): CA 61.953 61.953 59.903 2.050 RESID 11 (V): CB 35.067 35.067 33.742 1.325 RESID 11 (V): H 8.440 8.440 7.878 0.562 RESID 12 (E): N 126.837 126.837 125.945 0.892 RESID 12 (E): HA 4.548 4.548 4.715 -0.167 RESID 12 (E): CA 55.013 55.013 55.104 -0.091 RESID 12 (E): CB 33.523 33.523 32.408 1.115 RESID 12 (E): H 8.787 8.787 9.039 -0.252 RESID 13 (I): N 124.712 124.712 127.169 -2.457 RESID 13 (I): HA 4.508 4.508 4.156 0.352 RESID 13 (I): CA 60.600 60.600 61.474 -0.874 RESID 13 (I): CB 39.900 39.900 38.198 1.702 RESID 13 (I): H 8.753 8.753 8.678 0.075 RESID 14 (S): N 121.782 121.782 124.283 -2.501 RESID 14 (S): HA 4.607 4.607 4.849 -0.242 RESID 14 (S): CA 56.398 56.398 56.738 -0.340 RESID 14 (S): CB 63.918 63.918 64.538 -0.620 RESID 14 (S): H 8.475 8.475 8.960 -0.485 RESID 15 (G): CA 47.494 47.494 47.194 0.300 RESID 16 (T): N 114.515 114.515 115.671 -1.156 RESID 16 (T): HA 4.197 4.197 4.479 -0.282 RESID 16 (T): CA 61.600 61.600 60.999 0.601 RESID 16 (T): CB 68.800 68.800 68.970 -0.170 RESID 16 (T): H 8.636 8.636 8.099 0.537 RESID 17 (T): N 118.332 118.332 117.738 0.594 RESID 17 (T): HA 5.004 5.004 5.041 -0.037 RESID 17 (T): CA 62.095 62.095 61.466 0.629 RESID 17 (T): CB 70.105 70.105 72.299 -2.194 RESID 17 (T): H 8.353 8.353 8.152 0.201 RESID 18 (V): N 127.794 127.794 125.439 2.355 RESID 18 (V): HA 4.580 4.580 5.231 -0.651 RESID 18 (V): CA 61.299 61.299 58.917 2.382 RESID 18 (V): CB 34.365 34.365 35.119 -0.754 RESID 18 (V): H 8.843 8.843 8.573 0.270 RESID 19 (T): N 121.651 121.651 122.366 -0.715 RESID 19 (T): CA 62.635 62.635 59.318 3.317 RESID 19 (T): CB 69.854 69.854 71.008 -1.154 RESID 19 (T): H 8.953 8.953 8.830 0.123 RESID 20 (I): N 106.781 106.781 127.260 -20.479 RESID 20 (I): HA 4.063 4.063 5.122 -1.059 RESID 20 (I): CA 60.315 60.315 60.103 0.212 RESID 20 (I): CB 41.200 41.200 42.028 -0.828 RESID 20 (I): H 9.426 9.426 8.410 1.016 RESID 21 (T): N 121.256 121.256 120.812 0.444 RESID 21 (T): HA 5.160 5.160 5.007 0.153 RESID 21 (T): CA 62.116 62.116 61.162 0.954 RESID 21 (T): CB 70.105 70.105 70.543 -0.438 RESID 21 (T): H 9.245 9.245 8.605 0.640 RESID 22 (C): N 123.311 123.311 126.961 -3.650 RESID 22 (C): HA 2.721 2.721 4.320 -1.599 RESID 22 (C): CA 53.933 53.933 55.492 -1.559 RESID 22 (C): CB 41.093 41.093 26.526 14.567 RESID 22 (C): H 8.930 8.930 8.256 0.674 RESID 23 (P): HA 3.670 3.670 4.007 -0.337 RESID 23 (P): CA 64.466 64.466 63.188 1.278 RESID 23 (P): CB 31.647 31.647 31.273 0.374 RESID 24 (S): N 107.893 107.893 112.533 -4.640 RESID 24 (S): HA 4.289 4.289 4.274 0.015 RESID 24 (S): CA 58.121 58.121 59.158 -1.037 RESID 24 (S): CB 65.762 65.762 63.895 1.867 RESID 24 (S): H 6.307 6.307 7.302 -0.995 RESID 25 (S): N 113.836 113.836 116.917 -3.081 RESID 25 (S): HA 4.469 4.469 4.224 0.245 RESID 25 (S): CA 57.103 57.103 60.495 -3.392 RESID 25 (S): CB 65.185 65.185 63.478 1.707 RESID 25 (S): H 8.121 8.121 8.763 -0.642 RESID 26 (G): N 107.245 107.245 106.952 0.293 RESID 26 (G): CA 45.276 45.276 45.073 0.203 RESID 26 (G): H 8.194 8.194 7.785 0.409 RESID 27 (D): N 116.002 116.002 119.985 -3.983 RESID 27 (D): HA 4.469 4.469 4.664 -0.195 RESID 27 (D): CA 55.223 55.223 54.501 0.722 RESID 27 (D): CB 41.908 41.908 42.377 -0.469 RESID 27 (D): H 8.186 8.186 8.305 -0.119 RESID 28 (D): N 117.805 117.805 119.393 -1.588 RESID 28 (D): HA 4.505 4.505 4.861 -0.356 RESID 28 (D): CA 53.814 53.814 53.653 0.161 RESID 28 (D): CB 40.890 40.890 42.193 -1.303 RESID 28 (D): H 8.319 8.319 8.087 0.232 RESID 29 (I): N 120.506 120.506 121.172 -0.666 RESID 29 (I): HA 4.190 4.190 3.896 0.294 RESID 29 (I): CA 61.156 61.156 62.017 -0.862 RESID 29 (I): CB 38.367 38.367 38.378 -0.011 RESID 29 (I): H 7.913 7.913 8.160 -0.247 RESID 30 (K): N 125.490 125.490 125.091 0.399 RESID 30 (K): HA 4.766 4.766 4.654 0.112 RESID 30 (K): CA 54.753 54.753 54.735 0.018 RESID 30 (K): CB 35.485 35.485 34.339 1.147 RESID 30 (K): H 8.177 8.177 7.919 0.258 RESID 31 (W): N 121.968 121.968 124.756 -2.788 RESID 31 (W): HA 5.298 5.298 5.272 0.026 RESID 31 (W): CA 57.573 57.573 56.520 1.053 RESID 31 (W): CB 34.076 34.076 31.611 2.465 RESID 31 (W): H 8.752 8.752 8.742 0.010 RESID 32 (K): N 118.343 118.343 117.710 0.633 RESID 32 (K): HA 4.223 4.223 4.587 -0.364 RESID 32 (K): CA 54.597 54.597 56.578 -1.981 RESID 32 (K): CB 35.485 35.485 31.012 4.473 RESID 32 (K): H 8.876 8.876 8.478 0.398 RESID 33 (P): HA 4.297 4.297 4.196 0.101 RESID 33 (P): CA 64.292 64.292 65.154 -0.863 RESID 33 (P): CB 35.492 35.492 31.788 3.704 RESID 34 (D): N 119.044 119.044 113.760 5.284 RESID 34 (D): HA 5.342 5.342 5.067 0.275 RESID 34 (D): CA 50.951 50.951 52.801 -1.850 RESID 34 (D): CB 42.122 42.122 42.183 -0.061 RESID 34 (D): H 8.039 8.039 8.173 -0.134 RESID 35 (P): HA 4.334 4.334 4.463 -0.129 RESID 35 (P): CA 65.137 65.137 64.679 0.458 RESID 35 (P): CB 32.892 32.892 32.070 0.822 RESID 36 (A): N 117.764 117.764 118.953 -1.189 RESID 36 (A): HA 4.127 4.127 4.111 0.016 RESID 36 (A): CA 54.475 54.475 53.752 0.723 RESID 36 (A): CB 18.915 18.915 18.537 0.378 RESID 36 (A): H 8.126 8.126 8.378 -0.252 RESID 37 (L): N 115.927 115.927 112.944 2.983 RESID 37 (L): HA 3.920 3.920 4.372 -0.452 RESID 37 (L): CA 55.427 55.427 53.123 2.304 RESID 37 (L): CB 38.577 38.577 40.907 -2.330 RESID 37 (L): H 7.576 7.576 7.100 0.476 RESID 38 (G): N 127.283 127.283 107.675 19.608 RESID 38 (G): CA 45.399 45.399 44.106 1.293 RESID 38 (G): H 7.341 7.341 7.446 -0.105 RESID 39 (D): N 122.925 122.925 122.559 0.366 RESID 39 (D): HA 4.559 4.559 4.749 -0.190 RESID 39 (D): CA 53.733 53.733 53.246 0.487 RESID 39 (D): CB 42.088 42.088 43.592 -1.504 RESID 39 (D): H 9.095 9.095 8.268 0.827 RESID 40 (N): N 122.444 122.444 120.133 2.311 RESID 40 (N): HA 4.325 4.325 4.525 -0.200 RESID 40 (N): CA 56.339 56.339 55.360 0.979 RESID 40 (N): CB 38.437 38.437 38.516 -0.079 RESID 40 (N): H 9.267 9.267 8.653 0.614 RESID 41 (N): N 119.328 119.328 119.723 -0.395 RESID 41 (N): HA 4.434 4.434 4.330 0.104 RESID 41 (N): CA 55.053 55.053 54.879 0.174 RESID 41 (N): CB 37.768 37.768 38.358 -0.591 RESID 41 (N): H 8.661 8.661 9.160 -0.499 RESID 42 (K): N 119.592 119.592 116.617 2.975 RESID 42 (K): HA 5.586 5.586 5.250 0.336 RESID 42 (K): CA 54.984 54.984 56.054 -1.070 RESID 42 (K): CB 36.822 36.822 36.934 -0.112 RESID 42 (K): H 8.195 8.195 7.830 0.365 RESID 43 (Y): N 123.577 123.577 121.960 1.617 RESID 43 (Y): HA 3.775 3.775 4.408 -0.633 RESID 43 (Y): CA 57.373 57.373 56.274 1.099 RESID 43 (Y): CB 40.262 40.262 40.095 0.167 RESID 43 (Y): H 8.661 8.661 8.920 -0.259 RESID 44 (I): N 124.735 124.735 128.137 -3.402 RESID 44 (I): HA 4.559 4.559 3.987 0.572 RESID 44 (I): CA 61.213 61.213 59.669 1.544 RESID 44 (I): CB 40.192 40.192 36.049 4.143 RESID 44 (I): H 7.239 7.239 8.085 -0.846 RESID 45 (I): N 126.245 126.245 128.359 -2.114 RESID 45 (I): HA 3.874 3.874 4.062 -0.188 RESID 45 (I): CA 60.552 60.552 60.906 -0.354 RESID 45 (I): CB 39.520 39.520 38.451 1.069 RESID 45 (I): H 8.984 8.984 8.956 0.028 RESID 46 (Q): N 122.581 122.581 123.265 -0.684 RESID 46 (Q): HA 4.199 4.199 4.672 -0.473 RESID 46 (Q): CA 56.207 56.207 54.909 1.298 RESID 46 (Q): CB 30.136 30.136 33.142 -3.006 RESID 46 (Q): H 8.356 8.356 8.313 0.043 RESID 47 (N): N 116.902 116.902 117.074 -0.172 RESID 47 (N): HA 4.208 4.208 4.186 0.022 RESID 47 (N): CA 53.420 53.420 54.271 -0.851 RESID 47 (N): CB 37.945 37.945 37.258 0.687 RESID 47 (N): H 9.115 9.115 8.835 0.280 RESID 48 (H): N 117.711 117.711 119.658 -1.947 RESID 48 (H): HA 4.352 4.352 4.263 0.089 RESID 48 (H): CA 57.673 57.673 57.431 0.242 RESID 48 (H): CB 32.048 32.048 30.695 1.353 RESID 48 (H): H 8.727 8.727 8.230 0.497 RESID 49 (D): N 124.049 124.049 120.303 3.746 RESID 49 (D): HA 4.199 4.199 4.660 -0.461 RESID 49 (D): CA 53.810 53.810 52.885 0.925 RESID 49 (D): CB 41.232 41.232 43.357 -2.125 RESID 49 (D): H 7.339 7.339 7.553 -0.214 RESID 50 (S): N 100.425 100.425 118.280 -17.855 RESID 50 (S): HA 4.100 4.100 4.363 -0.263 RESID 50 (S): CA 54.542 54.542 59.252 -4.710 RESID 50 (S): CB 61.489 61.489 62.374 -0.886 RESID 50 (S): H 5.420 5.420 8.567 -3.147 RESID 51 (S): N 115.785 115.785 120.200 -4.415 RESID 51 (S): HA 4.619 4.619 4.726 -0.107 RESID 51 (S): CA 57.320 57.320 56.952 0.368 RESID 51 (S): CB 63.171 63.171 64.551 -1.380 RESID 51 (S): H 7.543 7.543 8.016 -0.473 RESID 52 (P): HA 4.443 4.443 4.800 -0.357 RESID 52 (P): CA 63.741 63.741 61.812 1.929 RESID 52 (P): CB 32.821 32.821 32.616 0.205 RESID 53 (L): N 120.506 120.506 112.061 8.445 RESID 53 (L): HA 4.525 4.525 4.339 0.186 RESID 53 (L): CA 54.700 54.700 54.755 -0.055 RESID 53 (L): CB 46.300 46.300 44.088 2.212 RESID 53 (L): H 8.243 8.243 7.274 0.969 RESID 54 (T): N 116.375 116.375 118.555 -2.180 RESID 54 (T): HA 5.307 5.307 4.519 0.788 RESID 54 (T): CA 61.956 61.956 63.623 -1.667 RESID 54 (T): CB 70.170 70.170 69.041 1.129 RESID 54 (T): H 7.839 7.839 8.374 -0.535 RESID 55 (V): N 123.311 123.311 128.123 -4.812 RESID 55 (V): HA 4.766 4.766 4.246 0.520 RESID 55 (V): CA 59.677 59.677 60.514 -0.837 RESID 55 (V): CB 35.987 35.987 33.951 2.036 RESID 55 (V): H 8.941 8.941 8.981 -0.040 RESID 56 (S): N 115.664 115.664 123.684 -8.020 RESID 56 (S): HA 5.811 5.811 5.452 0.359 RESID 56 (S): CA 56.606 56.606 56.975 -0.369 RESID 56 (S): CB 67.712 67.712 65.141 2.571 RESID 56 (S): H 8.748 8.748 8.423 0.325 RESID 57 (C): N 113.093 113.093 121.057 -7.964 RESID 57 (C): HA 4.956 4.956 5.462 -0.506 RESID 57 (C): CA 53.136 53.136 55.539 -2.403 RESID 57 (C): CB 48.859 48.859 31.453 17.406 RESID 57 (C): H 8.766 8.766 9.259 -0.493 RESID 58 (T): N 115.221 115.221 118.081 -2.860 RESID 58 (T): HA 4.829 4.829 4.818 0.011 RESID 58 (T): CA 61.394 61.394 62.174 -0.780 RESID 58 (T): CB 70.872 70.872 70.902 -0.030 RESID 58 (T): H 8.440 8.440 8.060 0.380 RESID 59 (A): N 128.540 128.540 129.720 -1.180 RESID 59 (A): HA 4.442 4.442 4.708 -0.266 RESID 59 (A): CA 50.661 50.661 50.598 0.063 RESID 59 (A): CB 21.230 21.230 19.166 2.064 RESID 59 (A): H 8.489 8.489 8.253 0.236 RESID 60 (G): N 114.199 114.199 113.450 0.749 RESID 60 (G): CA 47.668 47.668 47.081 0.587 RESID 60 (G): H 9.072 9.072 8.806 0.266 RESID 61 (D): N 122.847 122.847 125.197 -2.350 RESID 61 (D): HA 4.352 4.352 4.864 -0.512 RESID 61 (D): CA 54.605 54.605 53.639 0.966 RESID 61 (D): CB 41.278 41.278 41.057 0.221 RESID 61 (D): H 8.553 8.553 8.466 0.087 RESID 62 (Q): N 117.800 117.800 118.959 -1.159 RESID 62 (Q): HA 4.190 4.190 4.503 -0.313 RESID 62 (Q): CA 55.357 55.357 54.509 0.848 RESID 62 (Q): CB 31.276 31.276 32.123 -0.847 RESID 62 (Q): H 7.703 7.703 7.576 0.127 RESID 63 (E): N 123.165 123.165 121.757 1.408 RESID 63 (E): HA 4.640 4.640 4.802 -0.162 RESID 63 (E): CA 55.465 55.465 55.321 0.144 RESID 63 (E): CB 32.603 32.603 31.565 1.038 RESID 63 (E): H 8.143 8.143 8.607 -0.464 RESID 64 (H): N 125.182 125.182 124.937 0.245 RESID 64 (H): HA 4.764 4.764 5.061 -0.297 RESID 64 (H): CA 55.277 55.277 55.243 0.034 RESID 64 (H): CB 33.100 33.100 33.743 -0.643 RESID 64 (H): H 8.925 8.925 8.672 0.253 RESID 65 (T): N 120.044 120.044 114.470 5.574 RESID 65 (T): HA 4.996 4.996 5.638 -0.642 RESID 65 (T): CA 63.303 63.303 60.834 2.469 RESID 65 (T): CB 71.145 71.145 71.978 -0.833 RESID 65 (T): H 9.376 9.376 9.281 0.095 RESID 66 (M): N 126.414 126.414 121.225 5.189 RESID 66 (M): HA 5.512 5.512 5.156 0.356 RESID 66 (M): CA 52.610 52.610 55.395 -2.785 RESID 66 (M): CB 36.065 36.065 37.527 -1.462 RESID 66 (M): H 9.422 9.422 9.148 0.274 RESID 67 (Y): N 124.879 124.879 123.531 1.348 RESID 67 (Y): HA 4.807 4.807 5.139 -0.333 RESID 67 (Y): CA 57.601 57.601 57.259 0.342 RESID 67 (Y): CB 40.700 40.700 39.458 1.242 RESID 67 (Y): H 9.023 9.023 8.272 0.751 RESID 68 (L): N 127.991 127.991 129.263 -1.272 RESID 68 (L): HA 4.783 4.783 4.519 0.264 RESID 68 (L): CA 52.795 52.795 53.976 -1.181 RESID 68 (L): CB 44.966 44.966 42.610 2.356 RESID 68 (L): H 8.714 8.714 8.580 0.134 RESID 69 (N): N 125.992 125.992 124.042 1.950 RESID 69 (N): HA 4.458 4.458 5.405 -0.947 RESID 69 (N): CA 51.307 51.307 51.335 -0.028 RESID 69 (N): CB 37.896 37.896 39.298 -1.402 RESID 69 (N): H 8.369 8.369 8.033 0.336 RESID 70 (A): N 122.336 122.336 124.822 -2.486 RESID 70 (A): HA 4.712 4.712 4.579 0.133 RESID 70 (A): CA 50.121 50.121 51.917 -1.796 RESID 70 (A): CB 21.166 21.166 21.707 -0.541 RESID 70 (A): H 8.581 8.581 8.356 0.225 RESID 71 (K): N 120.661 120.661 119.963 0.698 RESID 71 (K): HA 4.307 4.307 4.646 -0.339 RESID 71 (K): CA 54.956 54.956 54.999 -0.043 RESID 71 (K): CB 32.867 32.867 34.251 -1.384 RESID 71 (K): H 8.558 8.558 8.332 0.226 RESID 72 (V): N 114.526 114.526 117.537 -3.011 RESID 72 (V): HA 4.379 4.379 4.332 0.047 RESID 72 (V): CA 59.763 59.763 61.581 -1.818 RESID 72 (V): CB 34.225 34.225 32.713 1.512 RESID 72 (V): H 8.384 8.384 8.247 0.137 RESID 73 (G): N 107.198 107.198 115.444 -8.246 RESID 73 (G): CA 45.354 45.354 44.910 0.444 RESID 73 (G): H 8.036 8.036 7.983 0.053 RESID 74 (S): N 113.743 113.743 118.415 -4.672 RESID 74 (S): CA 58.043 58.043 57.254 0.789 RESID 74 (S): CB 64.622 64.622 62.944 1.679 RESID 74 (S): H 8.292 8.292 8.409 -0.117 RESID 75 (A): HA 4.145 4.145 4.458 -0.313 RESID 75 (A): CA 53.630 53.630 53.390 0.240 RESID 75 (A): CB 19.565 19.565 19.186 0.379 RESID 76 (D): N 117.216 117.216 119.447 -2.231 RESID 76 (D): HA 4.400 4.400 4.695 -0.295 RESID 76 (D): CA 55.110 55.110 55.001 0.110 RESID 76 (D): CB 41.466 41.466 41.372 0.094 RESID 76 (D): H 8.189 8.189 8.602 -0.413 RESID 77 (D): HA 4.101 4.101 4.673 -0.572 RESID 77 (D): CA 53.040 53.040 54.419 -1.379 RESID 82 (A): HA 4.073 4.073 4.373 -0.300 RESID 82 (A): CA 53.462 53.462 52.385 1.077 RESID 82 (A): CB 19.492 19.492 18.820 0.672 RESID 83 (A): N 120.555 120.555 125.476 -4.921 RESID 83 (A): HA 4.922 4.922 4.527 0.395 RESID 83 (A): CA 53.158 53.158 52.357 0.801 RESID 83 (A): H 8.048 8.048 8.337 -0.289 RESID 96 (D): HA 4.101 4.101 4.383 -0.282 RESID 96 (D): CA 56.270 56.270 55.136 1.134 RESID 96 (D): CB 42.369 42.369 41.689 0.680 RESID 97 (G): N 106.760 106.760 107.884 -1.124 RESID 97 (G): CA 45.934 45.934 45.031 0.903 RESID 97 (G): H 8.313 8.313 8.209 0.104 RESID 98 (S): N 114.252 114.252 117.568 -3.316 RESID 98 (S): HA 4.281 4.281 4.606 -0.325 RESID 98 (S): CA 59.061 59.061 58.427 0.634 RESID 98 (S): CB 64.152 64.152 63.130 1.022 RESID 98 (S): H 8.179 8.179 8.261 -0.082 RESID 99 (V): N 119.765 119.765 124.623 -4.858 RESID 99 (V): HA 3.993 3.993 4.300 -0.307 RESID 99 (V): CA 62.728 62.728 62.274 0.454 RESID 99 (V): CB 32.891 32.891 32.016 0.875 RESID 99 (V): H 7.978 7.978 8.437 -0.459 RESID 100 (A): N 126.348 126.348 125.684 0.664 RESID 100 (A): HA 4.119 4.119 4.087 0.032 RESID 100 (A): CA 52.933 52.933 53.136 -0.203 RESID 100 (A): CB 20.172 20.172 18.898 1.274 RESID 100 (A): H 8.244 8.244 7.977 0.267 RESID 101 (K): N 118.495 118.495 118.530 -0.035 RESID 101 (K): HA 4.227 4.227 3.981 0.246 RESID 101 (K): CA 56.279 56.279 56.605 -0.326 RESID 101 (K): CB 33.917 33.917 31.651 2.266 RESID 101 (K): H 8.105 8.105 8.497 -0.392 RESID 102 (L): N 123.225 123.225 119.017 4.208 RESID 102 (L): HA 4.240 4.240 4.140 0.100 RESID 102 (L): CA 55.200 55.200 55.560 -0.360 RESID 102 (L): CB 43.033 43.033 42.656 0.378 RESID 102 (L): H 8.308 8.308 7.705 0.603 RESID 103 (G): N 108.552 108.552 105.164 3.388 RESID 103 (G): CA 45.287 45.287 45.791 -0.504 RESID 103 (G): H 8.286 8.286 8.473 -0.187 RESID 104 (V): N 118.898 118.898 116.394 2.504 RESID 104 (V): HA 4.386 4.386 4.240 0.146 RESID 104 (V): CA 62.978 62.978 62.676 0.302 RESID 104 (V): CB 32.901 32.901 32.970 -0.069 RESID 104 (V): H 7.845 7.845 7.820 0.025 RESID 105 (H): HA 4.697 4.697 4.863 -0.166 RESID 105 (H): CA 55.848 55.848 56.197 -0.349 RESID 105 (H): CB 32.961 32.961 30.147 2.814 RESID 106 (G): N 108.707 108.707 108.268 0.439 RESID 106 (G): CA 45.687 45.687 45.206 0.481 RESID 106 (G): H 8.318 8.318 8.042 0.276 RESID 107 (L): N 121.670 121.670 120.718 0.952 RESID 107 (L): HA 4.402 4.402 4.779 -0.377 RESID 107 (L): CA 55.497 55.497 55.540 -0.043 RESID 107 (L): CB 43.632 43.632 44.478 -0.846 RESID 107 (L): H 8.191 8.191 8.295 -0.104 RESID 108 (S): N 118.838 118.838 118.571 0.267 RESID 108 (S): HA 4.704 4.704 4.864 -0.160 RESID 108 (S): CA 57.430 57.430 58.090 -0.659 RESID 108 (S): CB 65.954 65.954 64.951 1.004 RESID 108 (S): H 8.523 8.523 8.441 0.082 RESID 109 (M): N 123.671 123.671 121.282 2.389 RESID 109 (M): HA 5.118 5.118 4.766 0.352 RESID 109 (M): CA 55.146 55.146 55.190 -0.044 RESID 109 (M): CB 35.799 35.799 35.962 -0.163 RESID 109 (M): H 8.351 8.351 8.514 -0.163 RESID 110 (S): N 118.211 118.211 115.078 3.133 RESID 110 (S): HA 4.668 4.668 5.269 -0.601 RESID 110 (S): CA 57.103 57.103 57.186 -0.083 RESID 110 (S): CB 66.659 66.659 67.903 -1.244 RESID 110 (S): H 9.061 9.061 8.199 0.862 RESID 111 (V): N 119.042 119.042 116.893 2.149 RESID 111 (V): HA 4.290 4.290 4.622 -0.332 RESID 111 (V): CA 61.166 61.166 59.733 1.433 RESID 111 (V): CB 33.733 33.733 34.527 -0.794 RESID 111 (V): H 7.923 7.923 8.558 -0.635 RESID 112 (K): N 126.477 126.477 123.729 2.748 RESID 112 (K): HA 4.506 4.506 4.664 -0.158 RESID 112 (K): CA 54.832 54.832 55.032 -0.200 RESID 112 (K): CB 35.955 35.955 35.474 0.481 RESID 112 (K): H 9.181 9.181 8.839 0.342 RESID 113 (E): N 121.962 121.962 123.168 -1.206 RESID 113 (E): HA 5.236 5.236 5.041 0.195 RESID 113 (E): CA 54.795 54.795 55.615 -0.821 RESID 113 (E): CB 30.714 30.714 31.046 -0.332 RESID 113 (E): H 8.410 8.410 8.675 -0.265 RESID 114 (V): N 122.453 122.453 123.939 -1.486 RESID 114 (V): HA 4.160 4.160 4.568 -0.408 RESID 114 (V): CA 61.646 61.646 59.890 1.756 RESID 114 (V): CB 35.564 35.564 34.098 1.466 RESID 114 (V): H 8.744 8.744 8.332 0.412 RESID 115 (S): HA 3.884 3.884 4.172 -0.288 RESID 115 (S): CA 58.726 58.726 59.941 -1.214 RESID 115 (S): CB 62.588 62.588 62.662 -0.074 RESID 116 (G): N 126.353 126.353 112.679 13.674 RESID 116 (G): CA 45.766 45.766 45.947 -0.181 RESID 116 (G): H 8.744 8.744 8.159 0.585 RESID 117 (K): N 120.735 120.735 118.955 1.780 RESID 117 (K): HA 4.600 4.600 5.148 -0.548 RESID 117 (K): CA 55.273 55.273 54.462 0.811 RESID 117 (K): CB 36.333 36.333 36.646 -0.313 RESID 117 (K): H 7.934 7.934 8.326 -0.392 RESID 118 (V): N 117.642 117.642 117.468 0.174 RESID 118 (V): HA 4.157 4.157 5.040 -0.883 RESID 118 (V): CA 61.745 61.745 60.833 0.912 RESID 118 (V): CB 33.627 33.627 32.895 0.731 RESID 118 (V): H 7.619 7.619 7.926 -0.307 RESID 119 (F): N 121.052 121.052 125.337 -4.285 RESID 119 (F): HA 5.213 5.213 5.357 -0.144 RESID 119 (F): CA 55.468 55.468 55.964 -0.496 RESID 119 (F): CB 42.987 42.987 41.455 1.532 RESID 119 (F): H 8.860 8.860 8.962 -0.102 RESID 120 (L): N 117.758 117.758 119.180 -1.422 RESID 120 (L): HA 5.102 5.102 4.815 0.287 RESID 120 (L): CA 52.993 52.993 54.045 -1.052 RESID 120 (L): CB 44.439 44.439 47.154 -2.715 RESID 120 (L): H 8.576 8.576 9.208 -0.632 RESID 121 (Q): N 116.064 116.064 118.086 -2.022 RESID 121 (Q): HA 4.289 4.289 4.712 -0.423 RESID 121 (Q): CA 54.980 54.980 54.489 0.491 RESID 121 (Q): CB 33.042 33.042 32.399 0.643 RESID 121 (Q): H 8.481 8.481 8.289 0.192 RESID 122 (C): N 120.052 120.052 122.761 -2.709 RESID 122 (C): HA 5.240 5.240 5.025 0.215 RESID 122 (C): CA 54.865 54.865 56.526 -1.661 RESID 122 (C): CB 44.500 44.500 30.788 13.712 RESID 122 (C): H 9.203 9.203 8.242 0.961 RESID 123 (Q): N 115.174 115.174 120.593 -5.419 RESID 123 (Q): HA 4.421 4.421 4.526 -0.105 RESID 123 (Q): CA 55.682 55.682 55.258 0.424 RESID 123 (Q): CB 32.613 32.613 29.492 3.121 RESID 123 (Q): H 8.106 8.106 8.619 -0.513 RESID 124 (E): N 120.534 120.534 123.872 -3.338 RESID 124 (E): HA 4.148 4.148 4.324 -0.176 RESID 124 (E): CA 55.960 55.960 56.017 -0.058 RESID 124 (E): CB 32.752 32.752 30.432 2.320 RESID 124 (E): H 8.578 8.578 8.788 -0.210 RESID 132 (Y): N 122.981 122.981 119.334 3.647 RESID 132 (Y): HA 4.392 4.392 4.676 -0.284 RESID 132 (Y): CA 55.015 55.015 56.655 -1.640 RESID 132 (Y): H 8.286 8.286 8.372 -0.086 RESID 133 (L): N 122.894 122.894 124.120 -1.226 RESID 133 (L): HA 4.608 4.608 4.542 0.066 RESID 133 (L): CA 55.155 55.155 54.456 0.699 RESID 133 (L): CB 43.071 43.071 41.713 1.358 RESID 133 (L): H 8.102 8.102 8.654 -0.552 RESID 134 (W): N 125.713 125.713 128.236 -2.523 RESID 134 (W): HA 5.518 5.518 5.175 0.343 RESID 134 (W): CA 56.406 56.406 56.033 0.373 RESID 134 (W): CB 32.329 32.329 32.461 -0.132 RESID 134 (W): H 8.763 8.763 8.524 0.239 RESID 135 (K): N 118.492 118.492 129.121 -10.629 RESID 135 (K): HA 5.229 5.229 5.080 0.149 RESID 135 (K): CA 55.041 55.041 54.014 1.027 RESID 135 (K): CB 38.016 38.016 36.564 1.452 RESID 135 (K): H 9.321 9.321 8.969 0.352 RESID 136 (K): N 121.232 121.232 127.254 -6.022 RESID 136 (K): HA 4.691 4.691 4.568 0.123 RESID 136 (K): CA 55.145 55.145 55.681 -0.536 RESID 136 (K): CB 35.015 35.015 34.500 0.515 RESID 136 (K): H 8.509 8.509 7.740 0.769 RESID 137 (G): N 116.933 116.933 113.099 3.834 RESID 137 (G): CA 47.469 47.469 47.195 0.274 RESID 137 (G): H 8.641 8.641 8.772 -0.131 RESID 138 (K): N 124.712 124.712 117.164 7.548 RESID 138 (K): HA 4.426 4.426 4.369 0.057 RESID 138 (K): CA 57.174 57.174 56.083 1.091 RESID 138 (K): CB 33.087 33.087 33.579 -0.492 RESID 138 (K): H 8.963 8.963 8.113 0.850 RESID 139 (E): N 120.229 120.229 118.517 1.712 RESID 139 (E): HA 4.173 4.173 4.426 -0.253 RESID 139 (E): CA 56.264 56.264 54.405 1.859 RESID 139 (E): CB 31.206 31.206 31.107 0.099 RESID 139 (E): H 8.011 8.011 7.523 0.488 RESID 140 (E): N 123.311 123.311 124.836 -1.525 RESID 140 (E): HA 4.218 4.218 3.945 0.273 RESID 140 (E): CA 57.686 57.686 58.271 -0.585 RESID 140 (E): CB 30.504 30.504 30.035 0.469 RESID 140 (E): H 8.811 8.811 8.630 0.181 RESID 141 (L): N 121.782 121.782 117.463 4.319 RESID 141 (L): HA 4.452 4.452 4.812 -0.360 RESID 141 (L): CA 55.216 55.216 53.156 2.060 RESID 141 (L): CB 43.211 43.211 43.789 -0.578 RESID 141 (L): H 9.291 9.291 7.845 1.446 RESID 142 (G): N 125.924 125.924 106.420 19.504 RESID 142 (G): CA 44.571 44.571 44.807 -0.236 RESID 142 (G): H 7.060 7.060 8.359 -1.299 RESID 143 (N): N 117.181 117.181 118.540 -1.359 RESID 143 (N): HA 5.902 5.902 4.880 1.022 RESID 143 (N): CA 52.908 52.908 53.880 -0.972 RESID 143 (N): CB 40.333 40.333 38.795 1.538 RESID 143 (N): H 8.472 8.472 8.232 0.240 RESID 144 (M): N 117.970 117.970 117.037 0.933 RESID 144 (M): HA 4.747 4.747 4.849 -0.102 RESID 144 (M): CA 56.085 56.085 54.371 1.714 RESID 144 (M): CB 36.425 36.425 35.981 0.444 RESID 144 (M): H 9.270 9.270 8.065 1.205 RESID 145 (R): N 125.032 125.032 120.726 4.306 RESID 145 (R): HA 4.275 4.275 3.893 0.382 RESID 145 (R): CA 58.881 58.881 58.037 0.844 RESID 145 (R): CB 31.307 31.307 30.029 1.278 RESID 145 (R): H 9.085 9.085 8.713 0.372 RESID 146 (Q): N 112.668 112.668 115.325 -2.657 RESID 146 (Q): HA 4.904 4.904 4.020 0.884 RESID 146 (Q): CA 54.355 54.355 54.458 -0.103 RESID 146 (Q): CB 31.933 31.933 31.656 0.277 RESID 146 (Q): H 7.599 7.599 7.585 0.014 RESID 147 (L): N 122.152 122.152 126.070 -3.918 RESID 147 (L): HA 4.023 4.023 4.251 -0.228 RESID 147 (L): CA 53.221 53.221 55.312 -2.091 RESID 147 (L): CB 43.702 43.702 42.519 1.183 RESID 147 (L): H 8.130 8.130 8.444 -0.314 RESID 148 (D): N 124.520 124.520 127.351 -2.831 RESID 148 (D): HA 3.921 3.921 4.642 -0.721 RESID 148 (D): CA 53.321 53.321 53.048 0.273 RESID 148 (D): CB 41.456 41.456 41.203 0.253 RESID 148 (D): H 8.008 8.008 8.289 -0.281 RESID 149 (L): N 124.941 124.941 123.046 1.895 RESID 149 (L): HA 3.913 3.913 4.611 -0.698 RESID 149 (L): CA 54.188 54.188 53.177 1.011 RESID 149 (L): CB 42.298 42.298 40.654 1.644 RESID 149 (L): H 8.790 8.790 8.247 0.543 RESID 150 (G): N 108.901 108.901 105.989 2.912 RESID 150 (G): CA 44.530 44.530 45.472 -0.942 RESID 150 (G): H 8.744 8.744 7.084 1.660 RESID 151 (A): N 118.338 118.338 120.225 -1.887 RESID 151 (A): HA 4.234 4.234 4.570 -0.336 RESID 151 (A): CA 52.370 52.370 49.172 3.199 RESID 151 (A): CB 19.150 19.150 21.892 -2.742 RESID 151 (A): H 8.167 8.167 7.546 0.621 RESID 152 (I): N 121.825 121.825 120.739 1.086 RESID 152 (I): HA 2.910 2.910 3.479 -0.569 RESID 152 (I): CA 65.565 65.565 64.585 0.980 RESID 152 (I): CB 39.588 39.588 38.520 1.068 RESID 152 (I): H 8.269 8.269 8.083 0.186 RESID 153 (Y): N 109.544 109.544 116.851 -7.307 RESID 153 (Y): HA 4.119 4.119 4.305 -0.186 RESID 153 (Y): CA 59.598 59.598 58.681 0.917 RESID 153 (Y): CB 37.358 37.358 37.994 -0.636 RESID 153 (Y): H 6.757 6.757 7.652 -0.895 RESID 154 (D): N 117.255 117.255 119.224 -1.969 RESID 154 (D): HA 4.704 4.704 4.479 0.225 RESID 154 (D): CA 54.897 54.897 51.739 3.158 RESID 154 (D): CB 40.733 40.733 39.917 0.816 RESID 154 (D): H 7.092 7.092 7.187 -0.095 RESID 155 (D): N 115.759 115.759 119.947 -4.188 RESID 155 (D): HA 4.233 4.233 4.262 -0.029 RESID 155 (D): CA 55.500 55.500 53.674 1.826 RESID 155 (D): CB 39.467 39.467 39.374 0.092 RESID 155 (D): H 7.855 7.855 7.483 0.372 RESID 156 (P): HA 4.151 4.151 4.299 -0.148 RESID 156 (P): CA 64.485 64.485 64.232 0.253 RESID 156 (P): CB 31.692 31.692 31.941 -0.249 RESID 157 (R): N 115.980 115.980 113.728 2.252 RESID 157 (R): HA 5.141 5.141 3.927 1.214 RESID 157 (R): CA 54.793 54.793 56.731 -1.938 RESID 157 (R): CB 34.607 34.607 28.248 6.359 RESID 157 (R): H 7.888 7.888 8.197 -0.309 RESID 158 (G): N 106.901 106.901 104.676 2.225 RESID 158 (G): CA 45.611 45.611 44.137 1.474 RESID 158 (G): H 8.344 8.344 7.362 0.982 RESID 159 (T): N 116.699 116.699 119.084 -2.385 RESID 159 (T): CA 63.319 63.319 63.054 0.265 RESID 159 (T): CB 69.870 69.870 69.070 0.800 RESID 159 (T): H 8.228 8.228 8.228 0.000 RESID 160 (Y): N 123.979 123.979 128.137 -4.158 RESID 160 (Y): HA 5.354 5.354 5.088 0.266 RESID 160 (Y): CA 57.629 57.629 54.384 3.245 RESID 160 (Y): CB 43.854 43.854 41.744 2.110 RESID 160 (Y): H 8.782 8.782 8.411 0.371 RESID 161 (T): N 115.752 115.752 115.287 0.465 RESID 161 (T): HA 5.509 5.509 5.155 0.354 RESID 161 (T): CA 61.354 61.354 61.994 -0.640 RESID 161 (T): CB 73.921 73.921 70.936 2.985 RESID 161 (T): H 9.096 9.096 9.034 0.062 RESID 162 (C): N 119.476 119.476 126.535 -7.059 RESID 162 (C): HA 4.533 4.533 5.085 -0.552 RESID 162 (C): CA 52.737 52.737 57.455 -4.718 RESID 162 (C): CB 43.843 43.843 29.695 14.148 RESID 162 (C): H 8.580 8.580 9.080 -0.500 RESID 163 (Q): N 120.977 120.977 124.330 -3.353 RESID 163 (Q): HA 4.948 4.948 4.688 0.260 RESID 163 (Q): CA 55.216 55.216 55.182 0.034 RESID 163 (Q): CB 33.242 33.242 33.089 0.153 RESID 163 (Q): H 9.218 9.218 8.084 1.134 RESID 164 (R): N 123.963 123.963 119.611 4.352 RESID 164 (R): HA 4.218 4.218 4.492 -0.274 RESID 164 (R): CA 57.103 57.103 57.286 -0.183 RESID 164 (R): CB 32.737 32.737 30.366 2.371 RESID 164 (R): H 8.546 8.546 8.406 0.140 RESID 165 (D): N 115.195 115.195 118.641 -3.446 RESID 165 (D): HA 4.669 4.669 4.716 -0.047 RESID 165 (D): CA 53.932 53.932 52.172 1.760 RESID 165 (D): CB 41.643 41.643 42.909 -1.266 RESID 165 (D): H 8.040 8.040 7.437 0.603 RESID 166 (E): N 113.922 113.922 119.860 -5.938 RESID 166 (E): HA 3.749 3.749 4.041 -0.292 RESID 166 (E): CA 59.194 59.194 59.612 -0.418 RESID 166 (E): CB 29.486 29.486 29.827 -0.341 RESID 166 (E): H 8.745 8.745 8.703 0.042 RESID 167 (N): N 113.556 113.556 118.401 -4.845 RESID 167 (N): HA 4.600 4.600 4.610 -0.010 RESID 167 (N): CA 54.283 54.283 52.866 1.417 RESID 167 (N): CB 40.577 40.577 36.481 4.096 RESID 167 (N): H 8.540 8.540 8.580 -0.040 RESID 168 (V): N 120.903 120.903 114.423 6.480 RESID 168 (V): HA 3.942 3.942 3.583 0.359 RESID 168 (V): CA 63.171 63.171 63.843 -0.672 RESID 168 (V): CB 32.901 32.901 32.041 0.860 RESID 168 (V): H 7.818 7.818 7.750 0.068 RESID 169 (N): N 120.789 120.789 120.957 -0.168 RESID 169 (N): HA 4.963 4.963 4.649 0.314 RESID 169 (N): CA 52.727 52.727 53.485 -0.758 RESID 169 (N): CB 42.240 42.240 40.519 1.721 RESID 169 (N): H 8.104 8.104 8.427 -0.323 RESID 170 (S): N 111.999 111.999 117.443 -5.444 RESID 170 (S): HA 4.505 4.505 4.510 -0.005 RESID 170 (S): CA 59.066 59.066 59.154 -0.088 RESID 170 (S): CB 65.677 65.677 63.101 2.576 RESID 170 (S): H 8.104 8.104 8.181 -0.077 RESID 171 (T): N 121.052 121.052 124.447 -3.395 RESID 171 (T): HA 5.430 5.430 4.622 0.808 RESID 171 (T): CA 62.194 62.194 62.354 -0.160 RESID 171 (T): CB 72.220 72.220 69.130 3.090 RESID 171 (T): H 8.397 8.397 8.393 0.004 RESID 172 (L): N 130.063 130.063 129.239 0.824 RESID 172 (L): HA 4.718 4.718 4.707 0.011 RESID 172 (L): CA 54.832 54.832 53.585 1.247 RESID 172 (L): CB 48.599 48.599 42.576 6.023 RESID 172 (L): H 9.515 9.515 8.896 0.619 RESID 173 (H): CB 27.207 27.207 33.460 -6.253 RESID 176 (Y): N 130.457 130.457 116.989 13.468 RESID 176 (Y): HA 4.886 4.886 4.471 0.415 RESID 176 (Y): CA 57.628 57.628 59.297 -1.669 RESID 176 (Y): CB 40.201 40.201 38.639 1.562 RESID 176 (Y): H 7.851 7.851 8.134 -0.283 RESID 177 (R): N 123.397 123.397 119.022 4.375 RESID 177 (R): HA 4.211 4.211 4.436 -0.225 RESID 177 (R): CA 55.855 55.855 56.176 -0.321 RESID 177 (R): CB 31.076 31.076 31.283 -0.207 RESID 177 (R): H 8.591 8.591 8.659 -0.068 N HA C CA CB H RESID 6 (Q): 0.956 0.312 ----- 0.808 0.262 0.040 RESID 7 (E): -2.097 -0.458 ----- 1.647 1.031 -0.457 RESID 8 (E): -2.961 0.374 ----- -3.014 3.846 0.051 RESID 9 (F): 2.652 ----- ----- ----- ----- 0.180 RESID 10 (A): 3.217 0.572 ----- -1.222 3.807 -0.606 RESID 11 (V): 2.030 -1.001 ----- 2.050 1.325 0.562 RESID 12 (E): 0.892 -0.167 ----- -0.091 1.115 -0.252 RESID 13 (I): -2.457 0.352 ----- -0.874 1.702 0.075 RESID 14 (S): -2.501 -0.242 ----- -0.340 -0.620 -0.485 RESID 15 (G): ----- ----- ----- 0.300 ----- ----- RESID 16 (T): -1.156 -0.282 ----- 0.601 -0.170 0.537 RESID 17 (T): 0.594 -0.037 ----- 0.629 -2.194 0.201 RESID 18 (V): 2.355 -0.651 ----- 2.382 -0.754 0.270 RESID 19 (T): -0.715 ----- ----- 3.317 -1.154 0.123 RESID 20 (I): -20.479 -1.059 ----- 0.212 -0.828 1.016 RESID 21 (T): 0.444 0.153 ----- 0.954 -0.438 0.640 RESID 22 (C): -3.650 -1.599 ----- -1.559 14.567 0.674 RESID 23 (P): ----- -0.337 ----- 1.278 0.374 ----- RESID 24 (S): -4.640 0.015 ----- -1.037 1.867 -0.995 RESID 25 (S): -3.081 0.245 ----- -3.392 1.707 -0.642 RESID 26 (G): 0.293 ----- ----- 0.203 ----- 0.409 RESID 27 (D): -3.983 -0.195 ----- 0.722 -0.469 -0.119 RESID 28 (D): -1.588 -0.356 ----- 0.161 -1.303 0.232 RESID 29 (I): -0.666 0.294 ----- -0.862 -0.011 -0.247 RESID 30 (K): 0.399 0.112 ----- 0.018 1.147 0.258 RESID 31 (W): -2.788 0.026 ----- 1.053 2.465 0.010 RESID 32 (K): 0.633 -0.364 ----- -1.981 4.473 0.398 RESID 33 (P): ----- 0.101 ----- -0.863 3.704 ----- RESID 34 (D): 5.284 0.275 ----- -1.850 -0.061 -0.134 RESID 35 (P): ----- -0.129 ----- 0.458 0.822 ----- RESID 36 (A): -1.189 0.016 ----- 0.723 0.378 -0.252 RESID 37 (L): 2.983 -0.452 ----- 2.304 -2.330 0.476 RESID 38 (G): 19.608 ----- ----- 1.293 ----- -0.105 RESID 39 (D): 0.366 -0.190 ----- 0.487 -1.504 0.827 RESID 40 (N): 2.311 -0.200 ----- 0.979 -0.079 0.614 RESID 41 (N): -0.395 0.104 ----- 0.174 -0.591 -0.499 RESID 42 (K): 2.975 0.336 ----- -1.070 -0.112 0.365 RESID 43 (Y): 1.617 -0.633 ----- 1.099 0.167 -0.259 RESID 44 (I): -3.402 0.572 ----- 1.544 4.143 -0.846 RESID 45 (I): -2.114 -0.188 ----- -0.354 1.069 0.028 RESID 46 (Q): -0.684 -0.473 ----- 1.298 -3.006 0.043 RESID 47 (N): -0.172 0.022 ----- -0.851 0.687 0.280 RESID 48 (H): -1.947 0.089 ----- 0.242 1.353 0.497 RESID 49 (D): 3.746 -0.461 ----- 0.925 -2.125 -0.214 RESID 50 (S): -17.855 -0.263 ----- -4.710 -0.886 -3.147 RESID 51 (S): -4.415 -0.107 ----- 0.368 -1.380 -0.473 RESID 52 (P): ----- -0.357 ----- 1.929 0.205 ----- RESID 53 (L): 8.445 0.186 ----- -0.055 2.212 0.969 RESID 54 (T): -2.180 0.788 ----- -1.667 1.129 -0.535 RESID 55 (V): -4.812 0.520 ----- -0.837 2.036 -0.040 RESID 56 (S): -8.020 0.359 ----- -0.369 2.571 0.325 RESID 57 (C): -7.964 -0.506 ----- -2.403 17.406 -0.493 RESID 58 (T): -2.860 0.011 ----- -0.780 -0.030 0.380 RESID 59 (A): -1.180 -0.266 ----- 0.063 2.064 0.236 RESID 60 (G): 0.749 ----- ----- 0.587 ----- 0.266 RESID 61 (D): -2.350 -0.512 ----- 0.966 0.221 0.087 RESID 62 (Q): -1.159 -0.313 ----- 0.848 -0.847 0.127 RESID 63 (E): 1.408 -0.162 ----- 0.144 1.038 -0.464 RESID 64 (H): 0.245 -0.297 ----- 0.034 -0.643 0.253 RESID 65 (T): 5.574 -0.642 ----- 2.469 -0.833 0.095 RESID 66 (M): 5.189 0.356 ----- -2.785 -1.462 0.274 RESID 67 (Y): 1.348 -0.333 ----- 0.342 1.242 0.751 RESID 68 (L): -1.272 0.264 ----- -1.181 2.356 0.134 RESID 69 (N): 1.950 -0.947 ----- -0.028 -1.402 0.336 RESID 70 (A): -2.486 0.133 ----- -1.796 -0.541 0.225 RESID 71 (K): 0.698 -0.339 ----- -0.043 -1.384 0.226 RESID 72 (V): -3.011 0.047 ----- -1.818 1.512 0.137 RESID 73 (G): -8.246 ----- ----- 0.444 ----- 0.053 RESID 74 (S): -4.672 ----- ----- 0.789 1.679 -0.117 RESID 75 (A): ----- -0.313 ----- 0.240 0.379 ----- RESID 76 (D): -2.231 -0.295 ----- 0.110 0.094 -0.413 RESID 77 (D): ----- -0.572 ----- -1.379 ----- ----- RESID 82 (A): ----- -0.300 ----- 1.077 0.672 ----- RESID 83 (A): -4.921 0.395 ----- 0.801 ----- -0.289 RESID 96 (D): ----- -0.282 ----- 1.134 0.680 ----- RESID 97 (G): -1.124 ----- ----- 0.903 ----- 0.104 RESID 98 (S): -3.316 -0.325 ----- 0.634 1.022 -0.082 RESID 99 (V): -4.858 -0.307 ----- 0.454 0.875 -0.459 RESID 100 (A): 0.664 0.032 ----- -0.203 1.274 0.267 RESID 101 (K): -0.035 0.246 ----- -0.326 2.266 -0.392 RESID 102 (L): 4.208 0.100 ----- -0.360 0.378 0.603 RESID 103 (G): 3.388 ----- ----- -0.504 ----- -0.187 RESID 104 (V): 2.504 0.146 ----- 0.302 -0.069 0.025 RESID 105 (H): ----- -0.166 ----- -0.349 2.814 ----- RESID 106 (G): 0.439 ----- ----- 0.481 ----- 0.276 RESID 107 (L): 0.952 -0.377 ----- -0.043 -0.846 -0.104 RESID 108 (S): 0.267 -0.160 ----- -0.659 1.004 0.082 RESID 109 (M): 2.389 0.352 ----- -0.044 -0.163 -0.163 RESID 110 (S): 3.133 -0.601 ----- -0.083 -1.244 0.862 RESID 111 (V): 2.149 -0.332 ----- 1.433 -0.794 -0.635 RESID 112 (K): 2.748 -0.158 ----- -0.200 0.481 0.342 RESID 113 (E): -1.206 0.195 ----- -0.821 -0.332 -0.265 RESID 114 (V): -1.486 -0.408 ----- 1.756 1.466 0.412 RESID 115 (S): ----- -0.288 ----- -1.214 -0.074 ----- RESID 116 (G): 13.674 ----- ----- -0.181 ----- 0.585 RESID 117 (K): 1.780 -0.548 ----- 0.811 -0.313 -0.392 RESID 118 (V): 0.174 -0.883 ----- 0.912 0.731 -0.307 RESID 119 (F): -4.285 -0.144 ----- -0.496 1.532 -0.102 RESID 120 (L): -1.422 0.287 ----- -1.052 -2.715 -0.632 RESID 121 (Q): -2.022 -0.423 ----- 0.491 0.643 0.192 RESID 122 (C): -2.709 0.215 ----- -1.661 13.712 0.961 RESID 123 (Q): -5.419 -0.105 ----- 0.424 3.121 -0.513 RESID 124 (E): -3.338 -0.176 ----- -0.058 2.320 -0.210 RESID 132 (Y): 3.647 -0.284 ----- -1.640 ----- -0.086 RESID 133 (L): -1.226 0.066 ----- 0.699 1.358 -0.552 RESID 134 (W): -2.523 0.343 ----- 0.373 -0.132 0.239 RESID 135 (K): -10.629 0.149 ----- 1.027 1.452 0.352 RESID 136 (K): -6.022 0.123 ----- -0.536 0.515 0.769 RESID 137 (G): 3.834 ----- ----- 0.274 ----- -0.131 RESID 138 (K): 7.548 0.057 ----- 1.091 -0.492 0.850 RESID 139 (E): 1.712 -0.253 ----- 1.859 0.099 0.488 RESID 140 (E): -1.525 0.273 ----- -0.585 0.469 0.181 RESID 141 (L): 4.319 -0.360 ----- 2.060 -0.578 1.446 RESID 142 (G): 19.504 ----- ----- -0.236 ----- -1.299 RESID 143 (N): -1.359 1.022 ----- -0.972 1.538 0.240 RESID 144 (M): 0.933 -0.102 ----- 1.714 0.444 1.205 RESID 145 (R): 4.306 0.382 ----- 0.844 1.278 0.372 RESID 146 (Q): -2.657 0.884 ----- -0.103 0.277 0.014 RESID 147 (L): -3.918 -0.228 ----- -2.091 1.183 -0.314 RESID 148 (D): -2.831 -0.721 ----- 0.273 0.253 -0.281 RESID 149 (L): 1.895 -0.698 ----- 1.011 1.644 0.543 RESID 150 (G): 2.912 ----- ----- -0.942 ----- 1.660 RESID 151 (A): -1.887 -0.336 ----- 3.199 -2.742 0.621 RESID 152 (I): 1.086 -0.569 ----- 0.980 1.068 0.186 RESID 153 (Y): -7.307 -0.186 ----- 0.917 -0.636 -0.895 RESID 154 (D): -1.969 0.225 ----- 3.158 0.816 -0.095 RESID 155 (D): -4.188 -0.029 ----- 1.826 0.092 0.372 RESID 156 (P): ----- -0.148 ----- 0.253 -0.249 ----- RESID 157 (R): 2.252 1.214 ----- -1.938 6.359 -0.309 RESID 158 (G): 2.225 ----- ----- 1.474 ----- 0.982 RESID 159 (T): -2.385 ----- ----- 0.265 0.800 0.000 RESID 160 (Y): -4.158 0.266 ----- 3.245 2.110 0.371 RESID 161 (T): 0.465 0.354 ----- -0.640 2.985 0.062 RESID 162 (C): -7.059 -0.552 ----- -4.718 14.148 -0.500 RESID 163 (Q): -3.353 0.260 ----- 0.034 0.153 1.134 RESID 164 (R): 4.352 -0.274 ----- -0.183 2.371 0.140 RESID 165 (D): -3.446 -0.047 ----- 1.760 -1.266 0.603 RESID 166 (E): -5.938 -0.292 ----- -0.418 -0.341 0.042 RESID 167 (N): -4.845 -0.010 ----- 1.417 4.096 -0.040 RESID 168 (V): 6.480 0.359 ----- -0.672 0.860 0.068 RESID 169 (N): -0.168 0.314 ----- -0.758 1.721 -0.323 RESID 170 (S): -5.444 -0.005 ----- -0.088 2.576 -0.077 RESID 171 (T): -3.395 0.808 ----- -0.160 3.090 0.004 RESID 172 (L): 0.824 0.011 ----- 1.247 6.023 0.619 RESID 173 (H): ----- ----- ----- ----- -6.253 ----- RESID 176 (Y): 13.468 0.415 ----- -1.669 1.562 -0.283 RESID 177 (R): 4.375 -0.225 ----- -0.321 -0.207 -0.068 DATA CS_STAT_INFO N RMS: 5.060 ppm Count: 134 Average Difference: 0.434 +/- 5.060 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 157 Average Difference: 0.064 +/- 0.399 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: 1.351 ppm Count: 146 Average Difference: -0.103 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 3.205 ppm Count: 130 Average Difference: -1.061 +/- 3.036 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 134 Average Difference: -0.076 +/- 0.559 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 45.167 0.496 RESID 6 (Q): N 117.952 117.952 120.482 -2.530 RESID 6 (Q): HA 4.199 4.199 4.333 -0.134 RESID 6 (Q): CA 55.767 55.767 55.157 0.610 RESID 6 (Q): CB 30.183 30.183 31.103 -0.920 RESID 6 (Q): H 8.143 8.143 7.990 0.153 RESID 7 (E): N 120.150 120.150 118.928 1.222 RESID 7 (E): HA 4.090 4.090 4.559 -0.469 RESID 7 (E): CA 57.080 57.080 56.607 0.473 RESID 7 (E): CB 30.461 30.461 29.866 0.595 RESID 7 (E): H 8.468 8.468 8.604 -0.136 RESID 8 (E): N 117.498 117.498 119.653 -2.155 RESID 8 (E): HA 4.440 4.440 4.109 0.331 RESID 8 (E): CA 55.256 55.256 58.736 -3.480 RESID 8 (E): CB 33.805 33.805 29.949 3.856 RESID 8 (E): H 7.997 7.997 8.663 -0.666 RESID 9 (F): N 121.043 121.043 117.560 3.483 RESID 9 (F): H 8.459 8.459 8.079 0.380 RESID 10 (A): N 120.252 120.252 118.002 2.250 RESID 10 (A): HA 4.602 4.602 4.009 0.593 RESID 10 (A): CA 51.150 51.150 52.263 -1.113 RESID 10 (A): CB 21.300 21.300 17.546 3.754 RESID 10 (A): H 7.566 7.566 8.246 -0.680 RESID 11 (V): N 119.476 119.476 117.632 1.844 RESID 11 (V): HA 4.234 4.234 4.975 -0.741 RESID 11 (V): CA 61.953 61.953 60.448 1.505 RESID 11 (V): CB 35.067 35.067 32.908 2.159 RESID 11 (V): H 8.440 8.440 8.058 0.382 RESID 12 (E): N 126.837 126.837 127.042 -0.205 RESID 12 (E): HA 4.548 4.548 4.735 -0.187 RESID 12 (E): CA 55.013 55.013 55.171 -0.158 RESID 12 (E): CB 33.523 33.523 32.418 1.105 RESID 12 (E): H 8.787 8.787 9.148 -0.361 RESID 13 (I): N 124.712 124.712 126.752 -2.040 RESID 13 (I): HA 4.508 4.508 4.137 0.371 RESID 13 (I): CA 60.600 60.600 61.328 -0.728 RESID 13 (I): CB 39.900 39.900 38.436 1.464 RESID 13 (I): H 8.753 8.753 8.644 0.109 RESID 14 (S): N 121.782 121.782 122.692 -0.910 RESID 14 (S): HA 4.607 4.607 4.880 -0.273 RESID 14 (S): CA 56.398 56.398 57.112 -0.714 RESID 14 (S): CB 63.918 63.918 64.680 -0.762 RESID 14 (S): H 8.475 8.475 8.795 -0.320 RESID 15 (G): CA 47.494 47.494 47.239 0.255 RESID 16 (T): N 114.515 114.515 117.749 -3.234 RESID 16 (T): HA 4.197 4.197 4.489 -0.292 RESID 16 (T): CA 61.600 61.600 61.567 0.033 RESID 16 (T): CB 68.800 68.800 68.914 -0.114 RESID 16 (T): H 8.636 8.636 8.042 0.594 RESID 17 (T): N 118.332 118.332 118.408 -0.076 RESID 17 (T): HA 5.004 5.004 5.069 -0.065 RESID 17 (T): CA 62.095 62.095 62.598 -0.503 RESID 17 (T): CB 70.105 70.105 72.739 -2.634 RESID 17 (T): H 8.353 8.353 7.951 0.402 RESID 18 (V): N 127.794 127.794 126.623 1.171 RESID 18 (V): HA 4.580 4.580 5.260 -0.680 RESID 18 (V): CA 61.299 61.299 59.242 2.057 RESID 18 (V): CB 34.365 34.365 35.736 -1.371 RESID 18 (V): H 8.843 8.843 8.524 0.319 RESID 19 (T): N 121.651 121.651 120.298 1.353 RESID 19 (T): CA 62.635 62.635 59.129 3.506 RESID 19 (T): CB 69.854 69.854 71.210 -1.356 RESID 19 (T): H 8.953 8.953 9.146 -0.193 RESID 20 (I): N 106.781 106.781 123.184 -16.403 RESID 20 (I): HA 4.063 4.063 5.058 -0.995 RESID 20 (I): CA 60.315 60.315 60.398 -0.083 RESID 20 (I): CB 41.200 41.200 41.217 -0.017 RESID 20 (I): H 9.426 9.426 8.519 0.907 RESID 21 (T): N 121.256 121.256 121.300 -0.044 RESID 21 (T): HA 5.160 5.160 4.861 0.299 RESID 21 (T): CA 62.116 62.116 62.104 0.012 RESID 21 (T): CB 70.105 70.105 70.325 -0.220 RESID 21 (T): H 9.245 9.245 8.610 0.635 RESID 22 (C): N 123.311 123.311 125.732 -2.421 RESID 22 (C): HA 2.721 2.721 4.544 -1.823 RESID 22 (C): CA 53.933 53.933 54.999 -1.066 RESID 22 (C): CB 41.093 41.093 27.370 13.723 RESID 22 (C): H 8.930 8.930 8.462 0.468 RESID 23 (P): HA 3.670 3.670 4.313 -0.643 RESID 23 (P): CA 64.466 64.466 63.129 1.337 RESID 23 (P): CB 31.647 31.647 31.766 -0.119 RESID 24 (S): N 107.893 107.893 114.277 -6.384 RESID 24 (S): HA 4.289 4.289 3.695 0.594 RESID 24 (S): CA 58.121 58.121 60.252 -2.131 RESID 24 (S): CB 65.762 65.762 63.123 2.639 RESID 24 (S): H 6.307 6.307 7.632 -1.325 RESID 25 (S): N 113.836 113.836 111.875 1.961 RESID 25 (S): HA 4.469 4.469 4.352 0.117 RESID 25 (S): CA 57.103 57.103 58.522 -1.419 RESID 25 (S): CB 65.185 65.185 64.062 1.123 RESID 25 (S): H 8.121 8.121 7.246 0.875 RESID 26 (G): N 107.245 107.245 109.802 -2.557 RESID 26 (G): CA 45.276 45.276 45.216 0.060 RESID 26 (G): H 8.194 8.194 8.160 0.034 RESID 27 (D): N 116.002 116.002 119.347 -3.345 RESID 27 (D): HA 4.469 4.469 4.654 -0.185 RESID 27 (D): CA 55.223 55.223 54.199 1.024 RESID 27 (D): CB 41.908 41.908 42.189 -0.281 RESID 27 (D): H 8.186 8.186 7.994 0.192 RESID 28 (D): N 117.805 117.805 120.437 -2.632 RESID 28 (D): HA 4.505 4.505 4.841 -0.336 RESID 28 (D): CA 53.814 53.814 53.958 -0.144 RESID 28 (D): CB 40.890 40.890 40.716 0.174 RESID 28 (D): H 8.319 8.319 8.016 0.303 RESID 29 (I): N 120.506 120.506 121.683 -1.177 RESID 29 (I): HA 4.190 4.190 4.267 -0.077 RESID 29 (I): CA 61.156 61.156 60.927 0.229 RESID 29 (I): CB 38.367 38.367 39.037 -0.670 RESID 29 (I): H 7.913 7.913 8.048 -0.135 RESID 30 (K): N 125.490 125.490 124.504 0.986 RESID 30 (K): HA 4.766 4.766 4.617 0.149 RESID 30 (K): CA 54.753 54.753 54.645 0.108 RESID 30 (K): CB 35.485 35.485 35.042 0.443 RESID 30 (K): H 8.177 8.177 7.931 0.246 RESID 31 (W): N 121.968 121.968 123.932 -1.964 RESID 31 (W): HA 5.298 5.298 5.230 0.068 RESID 31 (W): CA 57.573 57.573 56.569 1.004 RESID 31 (W): CB 34.076 34.076 31.724 2.352 RESID 31 (W): H 8.752 8.752 8.668 0.084 RESID 32 (K): N 118.343 118.343 118.931 -0.588 RESID 32 (K): HA 4.223 4.223 4.743 -0.520 RESID 32 (K): CA 54.597 54.597 56.226 -1.629 RESID 32 (K): CB 35.485 35.485 30.615 4.870 RESID 32 (K): H 8.876 8.876 8.575 0.301 RESID 33 (P): HA 4.297 4.297 4.227 0.070 RESID 33 (P): CA 64.292 64.292 65.633 -1.341 RESID 33 (P): CB 35.492 35.492 31.713 3.779 RESID 34 (D): N 119.044 119.044 113.997 5.047 RESID 34 (D): HA 5.342 5.342 5.001 0.341 RESID 34 (D): CA 50.951 50.951 52.408 -1.458 RESID 34 (D): CB 42.122 42.122 41.686 0.436 RESID 34 (D): H 8.039 8.039 7.779 0.260 RESID 35 (P): HA 4.334 4.334 4.506 -0.172 RESID 35 (P): CA 65.137 65.137 64.564 0.573 RESID 35 (P): CB 32.892 32.892 32.106 0.786 RESID 36 (A): N 117.764 117.764 120.840 -3.076 RESID 36 (A): HA 4.127 4.127 4.126 0.001 RESID 36 (A): CA 54.475 54.475 54.055 0.420 RESID 36 (A): CB 18.915 18.915 18.888 0.027 RESID 36 (A): H 8.126 8.126 7.989 0.137 RESID 37 (L): N 115.927 115.927 112.239 3.688 RESID 37 (L): HA 3.920 3.920 4.467 -0.547 RESID 37 (L): CA 55.427 55.427 53.029 2.398 RESID 37 (L): CB 38.577 38.577 41.240 -2.663 RESID 37 (L): H 7.576 7.576 7.170 0.406 RESID 38 (G): N 127.283 127.283 107.966 19.317 RESID 38 (G): CA 45.399 45.399 44.104 1.295 RESID 38 (G): H 7.341 7.341 7.455 -0.114 RESID 39 (D): N 122.925 122.925 123.637 -0.712 RESID 39 (D): HA 4.559 4.559 4.617 -0.058 RESID 39 (D): CA 53.733 53.733 53.818 -0.085 RESID 39 (D): CB 42.088 42.088 43.065 -0.977 RESID 39 (D): H 9.095 9.095 7.908 1.187 RESID 40 (N): N 122.444 122.444 119.131 3.313 RESID 40 (N): HA 4.325 4.325 4.466 -0.141 RESID 40 (N): CA 56.339 56.339 57.297 -0.958 RESID 40 (N): CB 38.437 38.437 38.565 -0.128 RESID 40 (N): H 9.267 9.267 8.745 0.522 RESID 41 (N): N 119.328 119.328 117.075 2.253 RESID 41 (N): HA 4.434 4.434 4.842 -0.408 RESID 41 (N): CA 55.053 55.053 52.375 2.678 RESID 41 (N): CB 37.768 37.768 37.463 0.305 RESID 41 (N): H 8.661 8.661 8.641 0.020 RESID 42 (K): N 119.592 119.592 119.081 0.511 RESID 42 (K): HA 5.586 5.586 5.134 0.452 RESID 42 (K): CA 54.984 54.984 55.939 -0.955 RESID 42 (K): CB 36.822 36.822 36.378 0.444 RESID 42 (K): H 8.195 8.195 7.739 0.456 RESID 43 (Y): N 123.577 123.577 121.245 2.332 RESID 43 (Y): HA 3.775 3.775 4.319 -0.544 RESID 43 (Y): CA 57.373 57.373 56.215 1.158 RESID 43 (Y): CB 40.262 40.262 39.748 0.514 RESID 43 (Y): H 8.661 8.661 8.899 -0.238 RESID 44 (I): N 124.735 124.735 128.093 -3.358 RESID 44 (I): HA 4.559 4.559 4.003 0.556 RESID 44 (I): CA 61.213 61.213 59.836 1.377 RESID 44 (I): CB 40.192 40.192 36.159 4.033 RESID 44 (I): H 7.239 7.239 8.203 -0.964 RESID 45 (I): N 126.245 126.245 128.824 -2.579 RESID 45 (I): HA 3.874 3.874 4.048 -0.174 RESID 45 (I): CA 60.552 60.552 60.915 -0.363 RESID 45 (I): CB 39.520 39.520 38.229 1.291 RESID 45 (I): H 8.984 8.984 8.947 0.037 RESID 46 (Q): N 122.581 122.581 124.706 -2.125 RESID 46 (Q): HA 4.199 4.199 4.553 -0.354 RESID 46 (Q): CA 56.207 56.207 54.989 1.218 RESID 46 (Q): CB 30.136 30.136 32.549 -2.413 RESID 46 (Q): H 8.356 8.356 8.378 -0.022 RESID 47 (N): N 116.902 116.902 119.057 -2.155 RESID 47 (N): HA 4.208 4.208 4.337 -0.129 RESID 47 (N): CA 53.420 53.420 54.317 -0.897 RESID 47 (N): CB 37.945 37.945 38.379 -0.434 RESID 47 (N): H 9.115 9.115 8.883 0.232 RESID 48 (H): N 117.711 117.711 119.294 -1.583 RESID 48 (H): HA 4.352 4.352 4.332 0.020 RESID 48 (H): CA 57.673 57.673 57.540 0.133 RESID 48 (H): CB 32.048 32.048 30.730 1.318 RESID 48 (H): H 8.727 8.727 8.304 0.423 RESID 49 (D): N 124.049 124.049 120.246 3.803 RESID 49 (D): HA 4.199 4.199 4.644 -0.445 RESID 49 (D): CA 53.810 53.810 53.025 0.785 RESID 49 (D): CB 41.232 41.232 43.199 -1.967 RESID 49 (D): H 7.339 7.339 7.574 -0.235 RESID 50 (S): N 100.425 100.425 120.171 -19.746 RESID 50 (S): HA 4.100 4.100 4.286 -0.186 RESID 50 (S): CA 54.542 54.542 59.386 -4.844 RESID 50 (S): CB 61.489 61.489 62.870 -1.381 RESID 50 (S): H 5.420 5.420 8.616 -3.196 RESID 51 (S): N 115.785 115.785 120.505 -4.720 RESID 51 (S): HA 4.619 4.619 4.818 -0.199 RESID 51 (S): CA 57.320 57.320 57.357 -0.037 RESID 51 (S): CB 63.171 63.171 64.618 -1.447 RESID 51 (S): H 7.543 7.543 8.091 -0.548 RESID 52 (P): HA 4.443 4.443 4.780 -0.337 RESID 52 (P): CA 63.741 63.741 61.787 1.954 RESID 52 (P): CB 32.821 32.821 32.744 0.077 RESID 53 (L): N 120.506 120.506 113.646 6.860 RESID 53 (L): HA 4.525 4.525 4.388 0.137 RESID 53 (L): CA 54.700 54.700 54.602 0.098 RESID 53 (L): CB 46.300 46.300 43.083 3.217 RESID 53 (L): H 8.243 8.243 7.200 1.043 RESID 54 (T): N 116.375 116.375 118.785 -2.410 RESID 54 (T): HA 5.307 5.307 4.417 0.890 RESID 54 (T): CA 61.956 61.956 62.897 -0.941 RESID 54 (T): CB 70.170 70.170 69.033 1.137 RESID 54 (T): H 7.839 7.839 8.229 -0.390 RESID 55 (V): N 123.311 123.311 129.059 -5.748 RESID 55 (V): HA 4.766 4.766 4.234 0.532 RESID 55 (V): CA 59.677 59.677 60.911 -1.234 RESID 55 (V): CB 35.987 35.987 34.346 1.641 RESID 55 (V): H 8.941 8.941 8.845 0.096 RESID 56 (S): N 115.664 115.664 123.287 -7.623 RESID 56 (S): HA 5.811 5.811 4.987 0.824 RESID 56 (S): CA 56.606 56.606 56.996 -0.390 RESID 56 (S): CB 67.712 67.712 64.525 3.187 RESID 56 (S): H 8.748 8.748 8.467 0.281 RESID 57 (C): N 113.093 113.093 124.867 -11.774 RESID 57 (C): HA 4.956 4.956 4.809 0.147 RESID 57 (C): CA 53.136 53.136 57.443 -4.307 RESID 57 (C): CB 48.859 48.859 30.901 17.958 RESID 57 (C): H 8.766 8.766 9.323 -0.557 RESID 58 (T): N 115.221 115.221 123.233 -8.012 RESID 58 (T): HA 4.829 4.829 4.889 -0.060 RESID 58 (T): CA 61.394 61.394 61.398 -0.004 RESID 58 (T): CB 70.872 70.872 70.476 0.396 RESID 58 (T): H 8.440 8.440 7.904 0.536 RESID 59 (A): N 128.540 128.540 129.635 -1.095 RESID 59 (A): HA 4.442 4.442 4.907 -0.465 RESID 59 (A): CA 50.661 50.661 50.152 0.509 RESID 59 (A): CB 21.230 21.230 19.646 1.583 RESID 59 (A): H 8.489 8.489 7.950 0.539 RESID 60 (G): N 114.199 114.199 114.631 -0.432 RESID 60 (G): CA 47.668 47.668 47.025 0.643 RESID 60 (G): H 9.072 9.072 8.377 0.695 RESID 61 (D): N 122.847 122.847 125.388 -2.541 RESID 61 (D): HA 4.352 4.352 4.867 -0.515 RESID 61 (D): CA 54.605 54.605 53.375 1.230 RESID 61 (D): CB 41.278 41.278 41.597 -0.319 RESID 61 (D): H 8.553 8.553 8.433 0.120 RESID 62 (Q): N 117.800 117.800 118.830 -1.030 RESID 62 (Q): HA 4.190 4.190 4.531 -0.341 RESID 62 (Q): CA 55.357 55.357 54.980 0.377 RESID 62 (Q): CB 31.276 31.276 32.919 -1.643 RESID 62 (Q): H 7.703 7.703 7.490 0.213 RESID 63 (E): N 123.165 123.165 121.997 1.168 RESID 63 (E): HA 4.640 4.640 5.149 -0.509 RESID 63 (E): CA 55.465 55.465 55.711 -0.246 RESID 63 (E): CB 32.603 32.603 31.657 0.946 RESID 63 (E): H 8.143 8.143 8.934 -0.791 RESID 64 (H): N 125.182 125.182 125.124 0.058 RESID 64 (H): HA 4.764 4.764 4.994 -0.230 RESID 64 (H): CA 55.277 55.277 55.104 0.173 RESID 64 (H): CB 33.100 33.100 32.733 0.367 RESID 64 (H): H 8.925 8.925 8.708 0.217 RESID 65 (T): N 120.044 120.044 114.914 5.130 RESID 65 (T): HA 4.996 4.996 5.672 -0.676 RESID 65 (T): CA 63.303 63.303 60.055 3.248 RESID 65 (T): CB 71.145 71.145 71.805 -0.660 RESID 65 (T): H 9.376 9.376 9.404 -0.028 RESID 66 (M): N 126.414 126.414 121.063 5.351 RESID 66 (M): HA 5.512 5.512 4.833 0.679 RESID 66 (M): CA 52.610 52.610 55.226 -2.616 RESID 66 (M): CB 36.065 36.065 37.267 -1.202 RESID 66 (M): H 9.422 9.422 8.817 0.605 RESID 67 (Y): N 124.879 124.879 125.192 -0.313 RESID 67 (Y): HA 4.807 4.807 4.930 -0.123 RESID 67 (Y): CA 57.601 57.601 58.232 -0.631 RESID 67 (Y): CB 40.700 40.700 39.006 1.694 RESID 67 (Y): H 9.023 9.023 8.249 0.774 RESID 68 (L): N 127.991 127.991 129.137 -1.146 RESID 68 (L): HA 4.783 4.783 4.611 0.172 RESID 68 (L): CA 52.795 52.795 54.102 -1.307 RESID 68 (L): CB 44.966 44.966 42.793 2.173 RESID 68 (L): H 8.714 8.714 8.841 -0.127 RESID 69 (N): N 125.992 125.992 123.706 2.286 RESID 69 (N): HA 4.458 4.458 5.503 -1.045 RESID 69 (N): CA 51.307 51.307 51.974 -0.667 RESID 69 (N): CB 37.896 37.896 40.283 -2.387 RESID 69 (N): H 8.369 8.369 8.356 0.013 RESID 70 (A): N 122.336 122.336 124.336 -2.000 RESID 70 (A): HA 4.712 4.712 4.711 0.001 RESID 70 (A): CA 50.121 50.121 51.943 -1.822 RESID 70 (A): CB 21.166 21.166 22.455 -1.289 RESID 70 (A): H 8.581 8.581 8.409 0.172 RESID 71 (K): N 120.661 120.661 120.193 0.468 RESID 71 (K): HA 4.307 4.307 4.792 -0.485 RESID 71 (K): CA 54.956 54.956 55.255 -0.299 RESID 71 (K): CB 32.867 32.867 34.700 -1.833 RESID 71 (K): H 8.558 8.558 8.643 -0.085 RESID 72 (V): N 114.526 114.526 120.360 -5.834 RESID 72 (V): HA 4.379 4.379 4.238 0.141 RESID 72 (V): CA 59.763 59.763 61.779 -2.016 RESID 72 (V): CB 34.225 34.225 32.589 1.636 RESID 72 (V): H 8.384 8.384 8.404 -0.020 RESID 73 (G): N 107.198 107.198 114.072 -6.874 RESID 73 (G): CA 45.354 45.354 45.223 0.131 RESID 73 (G): H 8.036 8.036 8.578 -0.542 RESID 74 (S): N 113.743 113.743 115.941 -2.198 RESID 74 (S): CA 58.043 58.043 56.973 1.070 RESID 74 (S): CB 64.622 64.622 66.008 -1.387 RESID 74 (S): H 8.292 8.292 7.373 0.919 RESID 75 (A): HA 4.145 4.145 3.953 0.192 RESID 75 (A): CA 53.630 53.630 54.067 -0.437 RESID 75 (A): CB 19.565 19.565 17.374 2.191 RESID 76 (D): N 117.216 117.216 122.980 -5.764 RESID 76 (D): HA 4.400 4.400 4.843 -0.443 RESID 76 (D): CA 55.110 55.110 54.577 0.533 RESID 76 (D): CB 41.466 41.466 41.840 -0.374 RESID 76 (D): H 8.189 8.189 8.391 -0.202 RESID 77 (D): HA 4.101 4.101 4.772 -0.671 RESID 77 (D): CA 53.040 53.040 53.458 -0.418 RESID 82 (A): HA 4.073 4.073 4.045 0.028 RESID 82 (A): CA 53.462 53.462 52.625 0.837 RESID 82 (A): CB 19.492 19.492 18.601 0.891 RESID 83 (A): N 120.555 120.555 122.543 -1.988 RESID 83 (A): HA 4.922 4.922 4.497 0.425 RESID 83 (A): CA 53.158 53.158 51.794 1.365 RESID 83 (A): H 8.048 8.048 8.232 -0.184 RESID 96 (D): HA 4.101 4.101 4.661 -0.560 RESID 96 (D): CA 56.270 56.270 53.322 2.949 RESID 96 (D): CB 42.369 42.369 41.734 0.635 RESID 97 (G): N 106.760 106.760 109.083 -2.323 RESID 97 (G): CA 45.934 45.934 44.893 1.041 RESID 97 (G): H 8.313 8.313 8.418 -0.105 RESID 98 (S): N 114.252 114.252 118.867 -4.615 RESID 98 (S): HA 4.281 4.281 4.708 -0.427 RESID 98 (S): CA 59.061 59.061 58.404 0.657 RESID 98 (S): CB 64.152 64.152 63.891 0.261 RESID 98 (S): H 8.179 8.179 8.349 -0.170 RESID 99 (V): N 119.765 119.765 120.519 -0.754 RESID 99 (V): HA 3.993 3.993 4.358 -0.365 RESID 99 (V): CA 62.728 62.728 61.761 0.967 RESID 99 (V): CB 32.891 32.891 31.667 1.224 RESID 99 (V): H 7.978 7.978 8.268 -0.290 RESID 100 (A): N 126.348 126.348 122.760 3.588 RESID 100 (A): HA 4.119 4.119 4.147 -0.028 RESID 100 (A): CA 52.933 52.933 52.813 0.120 RESID 100 (A): CB 20.172 20.172 17.806 2.366 RESID 100 (A): H 8.244 8.244 7.808 0.436 RESID 101 (K): N 118.495 118.495 119.945 -1.450 RESID 101 (K): HA 4.227 4.227 4.408 -0.181 RESID 101 (K): CA 56.279 56.279 56.079 0.200 RESID 101 (K): CB 33.917 33.917 32.635 1.282 RESID 101 (K): H 8.105 8.105 8.340 -0.235 RESID 102 (L): N 123.225 123.225 120.096 3.129 RESID 102 (L): HA 4.240 4.240 4.637 -0.397 RESID 102 (L): CA 55.200 55.200 54.207 0.993 RESID 102 (L): CB 43.033 43.033 42.884 0.149 RESID 102 (L): H 8.308 8.308 7.621 0.687 RESID 103 (G): N 108.552 108.552 112.215 -3.663 RESID 103 (G): CA 45.287 45.287 44.779 0.508 RESID 103 (G): H 8.286 8.286 8.426 -0.140 RESID 104 (V): N 118.898 118.898 121.052 -2.154 RESID 104 (V): HA 4.386 4.386 4.041 0.345 RESID 104 (V): CA 62.978 62.978 63.282 -0.304 RESID 104 (V): CB 32.901 32.901 32.248 0.652 RESID 104 (V): H 7.845 7.845 8.079 -0.234 RESID 105 (H): HA 4.697 4.697 4.208 0.489 RESID 105 (H): CA 55.848 55.848 57.944 -2.096 RESID 105 (H): CB 32.961 32.961 29.389 3.572 RESID 106 (G): N 108.707 108.707 109.688 -0.981 RESID 106 (G): CA 45.687 45.687 45.036 0.651 RESID 106 (G): H 8.318 8.318 8.532 -0.214 RESID 107 (L): N 121.670 121.670 118.595 3.075 RESID 107 (L): HA 4.402 4.402 5.018 -0.616 RESID 107 (L): CA 55.497 55.497 53.221 2.276 RESID 107 (L): CB 43.632 43.632 43.561 0.071 RESID 107 (L): H 8.191 8.191 7.959 0.232 RESID 108 (S): N 118.838 118.838 116.216 2.622 RESID 108 (S): HA 4.704 4.704 4.754 -0.050 RESID 108 (S): CA 57.430 57.430 57.597 -0.167 RESID 108 (S): CB 65.954 65.954 65.525 0.429 RESID 108 (S): H 8.523 8.523 8.218 0.305 RESID 109 (M): N 123.671 123.671 120.119 3.552 RESID 109 (M): HA 5.118 5.118 4.685 0.433 RESID 109 (M): CA 55.146 55.146 55.764 -0.618 RESID 109 (M): CB 35.799 35.799 35.297 0.501 RESID 109 (M): H 8.351 8.351 8.228 0.123 RESID 110 (S): N 118.211 118.211 116.114 2.097 RESID 110 (S): HA 4.668 4.668 5.122 -0.454 RESID 110 (S): CA 57.103 57.103 56.399 0.704 RESID 110 (S): CB 66.659 66.659 66.604 0.055 RESID 110 (S): H 9.061 9.061 8.219 0.842 RESID 111 (V): N 119.042 119.042 116.713 2.329 RESID 111 (V): HA 4.290 4.290 4.669 -0.379 RESID 111 (V): CA 61.166 61.166 59.788 1.378 RESID 111 (V): CB 33.733 33.733 33.228 0.505 RESID 111 (V): H 7.923 7.923 8.639 -0.716 RESID 112 (K): N 126.477 126.477 127.102 -0.625 RESID 112 (K): HA 4.506 4.506 4.602 -0.096 RESID 112 (K): CA 54.832 54.832 54.709 0.123 RESID 112 (K): CB 35.955 35.955 35.130 0.825 RESID 112 (K): H 9.181 9.181 9.098 0.083 RESID 113 (E): N 121.962 121.962 123.002 -1.040 RESID 113 (E): HA 5.236 5.236 4.961 0.275 RESID 113 (E): CA 54.795 54.795 55.469 -0.674 RESID 113 (E): CB 30.714 30.714 31.006 -0.292 RESID 113 (E): H 8.410 8.410 8.662 -0.252 RESID 114 (V): N 122.453 122.453 123.846 -1.393 RESID 114 (V): HA 4.160 4.160 4.544 -0.384 RESID 114 (V): CA 61.646 61.646 59.808 1.838 RESID 114 (V): CB 35.564 35.564 34.344 1.220 RESID 114 (V): H 8.744 8.744 8.217 0.527 RESID 115 (S): HA 3.884 3.884 4.226 -0.342 RESID 115 (S): CA 58.726 58.726 59.984 -1.258 RESID 115 (S): CB 62.588 62.588 62.625 -0.037 RESID 116 (G): N 126.353 126.353 112.609 13.744 RESID 116 (G): CA 45.766 45.766 46.024 -0.258 RESID 116 (G): H 8.744 8.744 8.137 0.607 RESID 117 (K): N 120.735 120.735 118.884 1.851 RESID 117 (K): HA 4.600 4.600 4.678 -0.078 RESID 117 (K): CA 55.273 55.273 54.887 0.386 RESID 117 (K): CB 36.333 36.333 36.855 -0.522 RESID 117 (K): H 7.934 7.934 8.218 -0.284 RESID 118 (V): N 117.642 117.642 116.680 0.962 RESID 118 (V): HA 4.157 4.157 4.950 -0.793 RESID 118 (V): CA 61.745 61.745 61.052 0.693 RESID 118 (V): CB 33.627 33.627 33.219 0.408 RESID 118 (V): H 7.619 7.619 7.669 -0.050 RESID 119 (F): N 121.052 121.052 125.278 -4.226 RESID 119 (F): HA 5.213 5.213 5.493 -0.280 RESID 119 (F): CA 55.468 55.468 55.654 -0.186 RESID 119 (F): CB 42.987 42.987 41.857 1.130 RESID 119 (F): H 8.860 8.860 8.540 0.320 RESID 120 (L): N 117.758 117.758 117.796 -0.038 RESID 120 (L): HA 5.102 5.102 5.225 -0.123 RESID 120 (L): CA 52.993 52.993 54.263 -1.270 RESID 120 (L): CB 44.439 44.439 47.105 -2.667 RESID 120 (L): H 8.576 8.576 8.968 -0.392 RESID 121 (Q): N 116.064 116.064 117.241 -1.177 RESID 121 (Q): HA 4.289 4.289 4.985 -0.696 RESID 121 (Q): CA 54.980 54.980 54.632 0.348 RESID 121 (Q): CB 33.042 33.042 32.690 0.352 RESID 121 (Q): H 8.481 8.481 8.213 0.268 RESID 122 (C): N 120.052 120.052 117.046 3.006 RESID 122 (C): HA 5.240 5.240 4.758 0.482 RESID 122 (C): CA 54.865 54.865 56.744 -1.879 RESID 122 (C): CB 44.500 44.500 31.439 13.061 RESID 122 (C): H 9.203 9.203 7.205 1.998 RESID 123 (Q): N 115.174 115.174 121.487 -6.313 RESID 123 (Q): HA 4.421 4.421 4.427 -0.006 RESID 123 (Q): CA 55.682 55.682 55.092 0.590 RESID 123 (Q): CB 32.613 32.613 29.883 2.730 RESID 123 (Q): H 8.106 8.106 8.373 -0.267 RESID 124 (E): N 120.534 120.534 124.606 -4.072 RESID 124 (E): HA 4.148 4.148 4.873 -0.725 RESID 124 (E): CA 55.960 55.960 55.105 0.855 RESID 124 (E): CB 32.752 32.752 31.419 1.333 RESID 124 (E): H 8.578 8.578 8.657 -0.079 RESID 132 (Y): N 122.981 122.981 118.708 4.273 RESID 132 (Y): HA 4.392 4.392 4.600 -0.208 RESID 132 (Y): CA 55.015 55.015 56.400 -1.385 RESID 132 (Y): H 8.286 8.286 8.146 0.140 RESID 133 (L): N 122.894 122.894 122.250 0.644 RESID 133 (L): HA 4.608 4.608 4.708 -0.100 RESID 133 (L): CA 55.155 55.155 53.826 1.329 RESID 133 (L): CB 43.071 43.071 41.818 1.253 RESID 133 (L): H 8.102 8.102 8.218 -0.116 RESID 134 (W): N 125.713 125.713 128.563 -2.850 RESID 134 (W): HA 5.518 5.518 5.330 0.188 RESID 134 (W): CA 56.406 56.406 55.369 1.037 RESID 134 (W): CB 32.329 32.329 31.697 0.632 RESID 134 (W): H 8.763 8.763 8.766 -0.003 RESID 135 (K): N 118.492 118.492 129.673 -11.181 RESID 135 (K): HA 5.229 5.229 4.811 0.418 RESID 135 (K): CA 55.041 55.041 54.083 0.958 RESID 135 (K): CB 38.016 38.016 35.543 2.473 RESID 135 (K): H 9.321 9.321 8.942 0.379 RESID 136 (K): N 121.232 121.232 126.868 -5.636 RESID 136 (K): HA 4.691 4.691 4.653 0.038 RESID 136 (K): CA 55.145 55.145 55.331 -0.186 RESID 136 (K): CB 35.015 35.015 34.848 0.167 RESID 136 (K): H 8.509 8.509 7.940 0.569 RESID 137 (G): N 116.933 116.933 111.325 5.608 RESID 137 (G): CA 47.469 47.469 47.136 0.333 RESID 137 (G): H 8.641 8.641 8.577 0.064 RESID 138 (K): N 124.712 124.712 117.917 6.795 RESID 138 (K): HA 4.426 4.426 4.467 -0.041 RESID 138 (K): CA 57.174 57.174 56.406 0.768 RESID 138 (K): CB 33.087 33.087 33.708 -0.621 RESID 138 (K): H 8.963 8.963 8.176 0.787 RESID 139 (E): N 120.229 120.229 118.815 1.414 RESID 139 (E): HA 4.173 4.173 4.453 -0.280 RESID 139 (E): CA 56.264 56.264 54.540 1.724 RESID 139 (E): CB 31.206 31.206 31.265 -0.059 RESID 139 (E): H 8.011 8.011 7.563 0.448 RESID 140 (E): N 123.311 123.311 124.909 -1.598 RESID 140 (E): HA 4.218 4.218 4.089 0.129 RESID 140 (E): CA 57.686 57.686 56.913 0.773 RESID 140 (E): CB 30.504 30.504 30.337 0.167 RESID 140 (E): H 8.811 8.811 8.534 0.277 RESID 141 (L): N 121.782 121.782 119.139 2.643 RESID 141 (L): HA 4.452 4.452 4.647 -0.195 RESID 141 (L): CA 55.216 55.216 54.176 1.040 RESID 141 (L): CB 43.211 43.211 42.248 0.962 RESID 141 (L): H 9.291 9.291 8.401 0.890 RESID 142 (G): N 125.924 125.924 111.486 14.438 RESID 142 (G): CA 44.571 44.571 44.355 0.216 RESID 142 (G): H 7.060 7.060 8.340 -1.280 RESID 143 (N): N 117.181 117.181 117.554 -0.373 RESID 143 (N): HA 5.902 5.902 5.112 0.790 RESID 143 (N): CA 52.908 52.908 52.788 0.120 RESID 143 (N): CB 40.333 40.333 41.508 -1.175 RESID 143 (N): H 8.472 8.472 8.347 0.125 RESID 144 (M): N 117.970 117.970 120.470 -2.500 RESID 144 (M): HA 4.747 4.747 4.954 -0.207 RESID 144 (M): CA 56.085 56.085 54.859 1.226 RESID 144 (M): CB 36.425 36.425 35.184 1.241 RESID 144 (M): H 9.270 9.270 8.309 0.961 RESID 145 (R): N 125.032 125.032 120.577 4.455 RESID 145 (R): HA 4.275 4.275 3.737 0.538 RESID 145 (R): CA 58.881 58.881 58.054 0.827 RESID 145 (R): CB 31.307 31.307 30.416 0.891 RESID 145 (R): H 9.085 9.085 8.667 0.418 RESID 146 (Q): N 112.668 112.668 117.626 -4.958 RESID 146 (Q): HA 4.904 4.904 4.357 0.547 RESID 146 (Q): CA 54.355 54.355 54.735 -0.380 RESID 146 (Q): CB 31.933 31.933 29.733 2.200 RESID 146 (Q): H 7.599 7.599 7.753 -0.154 RESID 147 (L): N 122.152 122.152 127.144 -4.992 RESID 147 (L): HA 4.023 4.023 4.128 -0.105 RESID 147 (L): CA 53.221 53.221 55.573 -2.352 RESID 147 (L): CB 43.702 43.702 42.393 1.309 RESID 147 (L): H 8.130 8.130 8.352 -0.222 RESID 148 (D): N 124.520 124.520 126.544 -2.024 RESID 148 (D): HA 3.921 3.921 4.500 -0.579 RESID 148 (D): CA 53.321 53.321 53.018 0.303 RESID 148 (D): CB 41.456 41.456 41.148 0.308 RESID 148 (D): H 8.008 8.008 8.293 -0.285 RESID 149 (L): N 124.941 124.941 122.202 2.739 RESID 149 (L): HA 3.913 3.913 4.545 -0.632 RESID 149 (L): CA 54.188 54.188 52.858 1.330 RESID 149 (L): CB 42.298 42.298 40.386 1.912 RESID 149 (L): H 8.790 8.790 8.036 0.754 RESID 150 (G): N 108.901 108.901 106.413 2.488 RESID 150 (G): CA 44.530 44.530 45.667 -1.137 RESID 150 (G): H 8.744 8.744 7.028 1.716 RESID 151 (A): N 118.338 118.338 120.362 -2.024 RESID 151 (A): HA 4.234 4.234 4.641 -0.407 RESID 151 (A): CA 52.370 52.370 49.337 3.033 RESID 151 (A): CB 19.150 19.150 21.992 -2.842 RESID 151 (A): H 8.167 8.167 7.904 0.263 RESID 152 (I): N 121.825 121.825 120.812 1.013 RESID 152 (I): HA 2.910 2.910 3.891 -0.981 RESID 152 (I): CA 65.565 65.565 64.656 0.909 RESID 152 (I): CB 39.588 39.588 38.761 0.827 RESID 152 (I): H 8.269 8.269 8.042 0.227 RESID 153 (Y): N 109.544 109.544 116.789 -7.245 RESID 153 (Y): HA 4.119 4.119 4.517 -0.398 RESID 153 (Y): CA 59.598 59.598 58.588 1.010 RESID 153 (Y): CB 37.358 37.358 38.497 -1.139 RESID 153 (Y): H 6.757 6.757 7.675 -0.918 RESID 154 (D): N 117.255 117.255 121.425 -4.170 RESID 154 (D): HA 4.704 4.704 4.645 0.059 RESID 154 (D): CA 54.897 54.897 51.942 2.955 RESID 154 (D): CB 40.733 40.733 39.913 0.820 RESID 154 (D): H 7.092 7.092 7.345 -0.253 RESID 155 (D): N 115.759 115.759 121.125 -5.366 RESID 155 (D): HA 4.233 4.233 4.804 -0.571 RESID 155 (D): CA 55.500 55.500 53.579 1.921 RESID 155 (D): CB 39.467 39.467 40.091 -0.624 RESID 155 (D): H 7.855 7.855 7.634 0.221 RESID 156 (P): HA 4.151 4.151 4.399 -0.248 RESID 156 (P): CA 64.485 64.485 63.441 1.044 RESID 156 (P): CB 31.692 31.692 32.577 -0.885 RESID 157 (R): N 115.980 115.980 120.705 -4.725 RESID 157 (R): HA 5.141 5.141 4.661 0.480 RESID 157 (R): CA 54.793 54.793 55.445 -0.652 RESID 157 (R): CB 34.607 34.607 30.992 3.615 RESID 157 (R): H 7.888 7.888 8.748 -0.860 RESID 158 (G): N 106.901 106.901 106.641 0.260 RESID 158 (G): CA 45.611 45.611 44.675 0.936 RESID 158 (G): H 8.344 8.344 8.038 0.306 RESID 159 (T): N 116.699 116.699 116.289 0.410 RESID 159 (T): CA 63.319 63.319 62.757 0.562 RESID 159 (T): CB 69.870 69.870 70.483 -0.613 RESID 159 (T): H 8.228 8.228 8.224 0.004 RESID 160 (Y): N 123.979 123.979 122.949 1.030 RESID 160 (Y): HA 5.354 5.354 5.200 0.154 RESID 160 (Y): CA 57.629 57.629 54.625 3.004 RESID 160 (Y): CB 43.854 43.854 40.954 2.900 RESID 160 (Y): H 8.782 8.782 8.263 0.519 RESID 161 (T): N 115.752 115.752 115.609 0.143 RESID 161 (T): HA 5.509 5.509 5.078 0.431 RESID 161 (T): CA 61.354 61.354 61.582 -0.228 RESID 161 (T): CB 73.921 73.921 70.612 3.309 RESID 161 (T): H 9.096 9.096 9.064 0.032 RESID 162 (C): N 119.476 119.476 127.033 -7.557 RESID 162 (C): HA 4.533 4.533 5.544 -1.011 RESID 162 (C): CA 52.737 52.737 56.488 -3.751 RESID 162 (C): CB 43.843 43.843 29.272 14.571 RESID 162 (C): H 8.580 8.580 9.052 -0.472 RESID 163 (Q): N 120.977 120.977 123.931 -2.954 RESID 163 (Q): HA 4.948 4.948 4.466 0.482 RESID 163 (Q): CA 55.216 55.216 55.538 -0.322 RESID 163 (Q): CB 33.242 33.242 33.174 0.068 RESID 163 (Q): H 9.218 9.218 8.333 0.885 RESID 164 (R): N 123.963 123.963 120.407 3.556 RESID 164 (R): HA 4.218 4.218 4.411 -0.193 RESID 164 (R): CA 57.103 57.103 56.085 1.018 RESID 164 (R): CB 32.737 32.737 29.123 3.614 RESID 164 (R): H 8.546 8.546 8.447 0.099 RESID 165 (D): N 115.195 115.195 119.806 -4.611 RESID 165 (D): HA 4.669 4.669 4.779 -0.110 RESID 165 (D): CA 53.932 53.932 52.977 0.954 RESID 165 (D): CB 41.643 41.643 44.224 -2.581 RESID 165 (D): H 8.040 8.040 7.737 0.303 RESID 166 (E): N 113.922 113.922 118.469 -4.547 RESID 166 (E): HA 3.749 3.749 4.113 -0.364 RESID 166 (E): CA 59.194 59.194 57.594 1.600 RESID 166 (E): CB 29.486 29.486 29.965 -0.479 RESID 166 (E): H 8.745 8.745 8.712 0.033 RESID 167 (N): N 113.556 113.556 112.613 0.943 RESID 167 (N): HA 4.600 4.600 4.793 -0.193 RESID 167 (N): CA 54.283 54.283 51.744 2.539 RESID 167 (N): CB 40.577 40.577 37.777 2.800 RESID 167 (N): H 8.540 8.540 7.725 0.815 RESID 168 (V): N 120.903 120.903 115.337 5.566 RESID 168 (V): HA 3.942 3.942 3.665 0.277 RESID 168 (V): CA 63.171 63.171 63.643 -0.472 RESID 168 (V): CB 32.901 32.901 31.821 1.080 RESID 168 (V): H 7.818 7.818 7.388 0.430 RESID 169 (N): N 120.789 120.789 121.740 -0.951 RESID 169 (N): HA 4.963 4.963 4.654 0.309 RESID 169 (N): CA 52.727 52.727 53.450 -0.723 RESID 169 (N): CB 42.240 42.240 40.327 1.913 RESID 169 (N): H 8.104 8.104 8.766 -0.662 RESID 170 (S): N 111.999 111.999 117.643 -5.644 RESID 170 (S): HA 4.505 4.505 4.549 -0.044 RESID 170 (S): CA 59.066 59.066 59.364 -0.298 RESID 170 (S): CB 65.677 65.677 63.145 2.533 RESID 170 (S): H 8.104 8.104 8.134 -0.030 RESID 171 (T): N 121.052 121.052 123.892 -2.840 RESID 171 (T): HA 5.430 5.430 4.448 0.982 RESID 171 (T): CA 62.194 62.194 62.210 -0.016 RESID 171 (T): CB 72.220 72.220 68.494 3.726 RESID 171 (T): H 8.397 8.397 8.301 0.096 RESID 172 (L): N 130.063 130.063 129.190 0.873 RESID 172 (L): HA 4.718 4.718 4.763 -0.045 RESID 172 (L): CA 54.832 54.832 53.428 1.404 RESID 172 (L): CB 48.599 48.599 43.649 4.950 RESID 172 (L): H 9.515 9.515 9.124 0.391 RESID 173 (H): CB 27.207 27.207 32.508 -5.301 RESID 176 (Y): N 130.457 130.457 121.239 9.218 RESID 176 (Y): HA 4.886 4.886 4.966 -0.080 RESID 176 (Y): CA 57.628 57.628 55.706 1.922 RESID 176 (Y): CB 40.201 40.201 40.628 -0.427 RESID 176 (Y): H 7.851 7.851 8.048 -0.197 RESID 177 (R): N 123.397 123.397 123.004 0.393 RESID 177 (R): HA 4.211 4.211 4.620 -0.409 RESID 177 (R): CA 55.855 55.855 55.632 0.223 RESID 177 (R): CB 31.076 31.076 32.748 -1.672 RESID 177 (R): H 8.591 8.591 8.846 -0.255 N HA C CA CB H RESID 6 (Q): -2.530 -0.134 ----- 0.610 -0.920 0.153 RESID 7 (E): 1.222 -0.469 ----- 0.473 0.595 -0.136 RESID 8 (E): -2.155 0.331 ----- -3.480 3.856 -0.666 RESID 9 (F): 3.483 ----- ----- ----- ----- 0.380 RESID 10 (A): 2.250 0.593 ----- -1.113 3.754 -0.680 RESID 11 (V): 1.844 -0.741 ----- 1.505 2.159 0.382 RESID 12 (E): -0.205 -0.187 ----- -0.158 1.105 -0.361 RESID 13 (I): -2.040 0.371 ----- -0.728 1.464 0.109 RESID 14 (S): -0.910 -0.273 ----- -0.714 -0.762 -0.320 RESID 15 (G): ----- ----- ----- 0.255 ----- ----- RESID 16 (T): -3.234 -0.292 ----- 0.033 -0.114 0.594 RESID 17 (T): -0.076 -0.065 ----- -0.503 -2.634 0.402 RESID 18 (V): 1.171 -0.680 ----- 2.057 -1.371 0.319 RESID 19 (T): 1.353 ----- ----- 3.506 -1.356 -0.193 RESID 20 (I): -16.403 -0.995 ----- -0.083 -0.017 0.907 RESID 21 (T): -0.044 0.299 ----- 0.012 -0.220 0.635 RESID 22 (C): -2.421 -1.823 ----- -1.066 13.723 0.468 RESID 23 (P): ----- -0.643 ----- 1.337 -0.119 ----- RESID 24 (S): -6.384 0.594 ----- -2.131 2.639 -1.325 RESID 25 (S): 1.961 0.117 ----- -1.419 1.123 0.875 RESID 26 (G): -2.557 ----- ----- 0.060 ----- 0.034 RESID 27 (D): -3.345 -0.185 ----- 1.024 -0.281 0.192 RESID 28 (D): -2.632 -0.336 ----- -0.144 0.174 0.303 RESID 29 (I): -1.177 -0.077 ----- 0.229 -0.670 -0.135 RESID 30 (K): 0.986 0.149 ----- 0.108 0.443 0.246 RESID 31 (W): -1.964 0.068 ----- 1.004 2.352 0.084 RESID 32 (K): -0.588 -0.520 ----- -1.629 4.870 0.301 RESID 33 (P): ----- 0.070 ----- -1.341 3.779 ----- RESID 34 (D): 5.047 0.341 ----- -1.458 0.436 0.260 RESID 35 (P): ----- -0.172 ----- 0.573 0.786 ----- RESID 36 (A): -3.076 0.001 ----- 0.420 0.027 0.137 RESID 37 (L): 3.688 -0.547 ----- 2.398 -2.663 0.406 RESID 38 (G): 19.317 ----- ----- 1.295 ----- -0.114 RESID 39 (D): -0.712 -0.058 ----- -0.085 -0.977 1.187 RESID 40 (N): 3.313 -0.141 ----- -0.958 -0.128 0.522 RESID 41 (N): 2.253 -0.408 ----- 2.678 0.305 0.020 RESID 42 (K): 0.511 0.452 ----- -0.955 0.444 0.456 RESID 43 (Y): 2.332 -0.544 ----- 1.158 0.514 -0.238 RESID 44 (I): -3.358 0.556 ----- 1.377 4.033 -0.964 RESID 45 (I): -2.579 -0.174 ----- -0.363 1.291 0.037 RESID 46 (Q): -2.125 -0.354 ----- 1.218 -2.413 -0.022 RESID 47 (N): -2.155 -0.129 ----- -0.897 -0.434 0.232 RESID 48 (H): -1.583 0.020 ----- 0.133 1.318 0.423 RESID 49 (D): 3.803 -0.445 ----- 0.785 -1.967 -0.235 RESID 50 (S): -19.746 -0.186 ----- -4.844 -1.381 -3.196 RESID 51 (S): -4.720 -0.199 ----- -0.037 -1.447 -0.548 RESID 52 (P): ----- -0.337 ----- 1.954 0.077 ----- RESID 53 (L): 6.860 0.137 ----- 0.098 3.217 1.043 RESID 54 (T): -2.410 0.890 ----- -0.941 1.137 -0.390 RESID 55 (V): -5.748 0.532 ----- -1.234 1.641 0.096 RESID 56 (S): -7.623 0.824 ----- -0.390 3.187 0.281 RESID 57 (C): -11.774 0.147 ----- -4.307 17.958 -0.557 RESID 58 (T): -8.012 -0.060 ----- -0.004 0.396 0.536 RESID 59 (A): -1.095 -0.465 ----- 0.509 1.583 0.539 RESID 60 (G): -0.432 ----- ----- 0.643 ----- 0.695 RESID 61 (D): -2.541 -0.515 ----- 1.230 -0.319 0.120 RESID 62 (Q): -1.030 -0.341 ----- 0.377 -1.643 0.213 RESID 63 (E): 1.168 -0.509 ----- -0.246 0.946 -0.791 RESID 64 (H): 0.058 -0.230 ----- 0.173 0.367 0.217 RESID 65 (T): 5.130 -0.676 ----- 3.248 -0.660 -0.028 RESID 66 (M): 5.351 0.679 ----- -2.616 -1.202 0.605 RESID 67 (Y): -0.313 -0.123 ----- -0.631 1.694 0.774 RESID 68 (L): -1.146 0.172 ----- -1.307 2.173 -0.127 RESID 69 (N): 2.286 -1.045 ----- -0.667 -2.387 0.013 RESID 70 (A): -2.000 0.001 ----- -1.822 -1.289 0.172 RESID 71 (K): 0.468 -0.485 ----- -0.299 -1.833 -0.085 RESID 72 (V): -5.834 0.141 ----- -2.016 1.636 -0.020 RESID 73 (G): -6.874 ----- ----- 0.131 ----- -0.542 RESID 74 (S): -2.198 ----- ----- 1.070 -1.387 0.919 RESID 75 (A): ----- 0.192 ----- -0.437 2.191 ----- RESID 76 (D): -5.764 -0.443 ----- 0.533 -0.374 -0.202 RESID 77 (D): ----- -0.671 ----- -0.418 ----- ----- RESID 82 (A): ----- 0.028 ----- 0.837 0.891 ----- RESID 83 (A): -1.988 0.425 ----- 1.365 ----- -0.184 RESID 96 (D): ----- -0.560 ----- 2.949 0.635 ----- RESID 97 (G): -2.323 ----- ----- 1.041 ----- -0.105 RESID 98 (S): -4.615 -0.427 ----- 0.657 0.261 -0.170 RESID 99 (V): -0.754 -0.365 ----- 0.967 1.224 -0.290 RESID 100 (A): 3.588 -0.028 ----- 0.120 2.366 0.436 RESID 101 (K): -1.450 -0.181 ----- 0.200 1.282 -0.235 RESID 102 (L): 3.129 -0.397 ----- 0.993 0.149 0.687 RESID 103 (G): -3.663 ----- ----- 0.508 ----- -0.140 RESID 104 (V): -2.154 0.345 ----- -0.304 0.652 -0.234 RESID 105 (H): ----- 0.489 ----- -2.096 3.572 ----- RESID 106 (G): -0.981 ----- ----- 0.651 ----- -0.214 RESID 107 (L): 3.075 -0.616 ----- 2.276 0.071 0.232 RESID 108 (S): 2.622 -0.050 ----- -0.167 0.429 0.305 RESID 109 (M): 3.552 0.433 ----- -0.618 0.501 0.123 RESID 110 (S): 2.097 -0.454 ----- 0.704 0.055 0.842 RESID 111 (V): 2.329 -0.379 ----- 1.378 0.505 -0.716 RESID 112 (K): -0.625 -0.096 ----- 0.123 0.825 0.083 RESID 113 (E): -1.040 0.275 ----- -0.674 -0.292 -0.252 RESID 114 (V): -1.393 -0.384 ----- 1.838 1.220 0.527 RESID 115 (S): ----- -0.342 ----- -1.258 -0.037 ----- RESID 116 (G): 13.744 ----- ----- -0.258 ----- 0.607 RESID 117 (K): 1.851 -0.078 ----- 0.386 -0.522 -0.284 RESID 118 (V): 0.962 -0.793 ----- 0.693 0.408 -0.050 RESID 119 (F): -4.226 -0.280 ----- -0.186 1.130 0.320 RESID 120 (L): -0.038 -0.123 ----- -1.270 -2.667 -0.392 RESID 121 (Q): -1.177 -0.696 ----- 0.348 0.352 0.268 RESID 122 (C): 3.006 0.482 ----- -1.879 13.061 1.998 RESID 123 (Q): -6.313 -0.006 ----- 0.590 2.730 -0.267 RESID 124 (E): -4.072 -0.725 ----- 0.855 1.333 -0.079 RESID 132 (Y): 4.273 -0.208 ----- -1.385 ----- 0.140 RESID 133 (L): 0.644 -0.100 ----- 1.329 1.253 -0.116 RESID 134 (W): -2.850 0.188 ----- 1.037 0.632 -0.003 RESID 135 (K): -11.181 0.418 ----- 0.958 2.473 0.379 RESID 136 (K): -5.636 0.038 ----- -0.186 0.167 0.569 RESID 137 (G): 5.608 ----- ----- 0.333 ----- 0.064 RESID 138 (K): 6.795 -0.041 ----- 0.768 -0.621 0.787 RESID 139 (E): 1.414 -0.280 ----- 1.724 -0.059 0.448 RESID 140 (E): -1.598 0.129 ----- 0.773 0.167 0.277 RESID 141 (L): 2.643 -0.195 ----- 1.040 0.962 0.890 RESID 142 (G): 14.438 ----- ----- 0.216 ----- -1.280 RESID 143 (N): -0.373 0.790 ----- 0.120 -1.175 0.125 RESID 144 (M): -2.500 -0.207 ----- 1.226 1.241 0.961 RESID 145 (R): 4.455 0.538 ----- 0.827 0.891 0.418 RESID 146 (Q): -4.958 0.547 ----- -0.380 2.200 -0.154 RESID 147 (L): -4.992 -0.105 ----- -2.352 1.309 -0.222 RESID 148 (D): -2.024 -0.579 ----- 0.303 0.308 -0.285 RESID 149 (L): 2.739 -0.632 ----- 1.330 1.912 0.754 RESID 150 (G): 2.488 ----- ----- -1.137 ----- 1.716 RESID 151 (A): -2.024 -0.407 ----- 3.033 -2.842 0.263 RESID 152 (I): 1.013 -0.981 ----- 0.909 0.827 0.227 RESID 153 (Y): -7.245 -0.398 ----- 1.010 -1.139 -0.918 RESID 154 (D): -4.170 0.059 ----- 2.955 0.820 -0.253 RESID 155 (D): -5.366 -0.571 ----- 1.921 -0.624 0.221 RESID 156 (P): ----- -0.248 ----- 1.044 -0.885 ----- RESID 157 (R): -4.725 0.480 ----- -0.652 3.615 -0.860 RESID 158 (G): 0.260 ----- ----- 0.936 ----- 0.306 RESID 159 (T): 0.410 ----- ----- 0.562 -0.613 0.004 RESID 160 (Y): 1.030 0.154 ----- 3.004 2.900 0.519 RESID 161 (T): 0.143 0.431 ----- -0.228 3.309 0.032 RESID 162 (C): -7.557 -1.011 ----- -3.751 14.571 -0.472 RESID 163 (Q): -2.954 0.482 ----- -0.322 0.068 0.885 RESID 164 (R): 3.556 -0.193 ----- 1.018 3.614 0.099 RESID 165 (D): -4.611 -0.110 ----- 0.954 -2.581 0.303 RESID 166 (E): -4.547 -0.364 ----- 1.600 -0.479 0.033 RESID 167 (N): 0.943 -0.193 ----- 2.539 2.800 0.815 RESID 168 (V): 5.566 0.277 ----- -0.472 1.080 0.430 RESID 169 (N): -0.951 0.309 ----- -0.723 1.913 -0.662 RESID 170 (S): -5.644 -0.044 ----- -0.298 2.533 -0.030 RESID 171 (T): -2.840 0.982 ----- -0.016 3.726 0.096 RESID 172 (L): 0.873 -0.045 ----- 1.404 4.950 0.391 RESID 173 (H): ----- ----- ----- ----- -5.301 ----- RESID 176 (Y): 9.218 -0.080 ----- 1.922 -0.427 -0.197 RESID 177 (R): 0.393 -0.409 ----- 0.223 -1.672 -0.255 DATA CS_STAT_INFO N RMS: 4.903 ppm Count: 134 Average Difference: 0.704 +/- 4.870 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 157 Average Difference: 0.098 +/- 0.421 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: 1.398 ppm Count: 146 Average Difference: -0.200 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 3.187 ppm Count: 130 Average Difference: -1.003 +/- 3.037 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 134 Average Difference: -0.102 +/- 0.586 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 45.243 0.420 RESID 6 (Q): N 117.952 117.952 123.179 -5.227 RESID 6 (Q): HA 4.199 4.199 4.424 -0.225 RESID 6 (Q): CA 55.767 55.767 54.732 1.035 RESID 6 (Q): CB 30.183 30.183 30.984 -0.801 RESID 6 (Q): H 8.143 8.143 8.177 -0.034 RESID 7 (E): N 120.150 120.150 118.063 2.087 RESID 7 (E): HA 4.090 4.090 4.557 -0.467 RESID 7 (E): CA 57.080 57.080 55.925 1.155 RESID 7 (E): CB 30.461 30.461 30.365 0.096 RESID 7 (E): H 8.468 8.468 8.322 0.146 RESID 8 (E): N 117.498 117.498 121.819 -4.321 RESID 8 (E): HA 4.440 4.440 3.999 0.441 RESID 8 (E): CA 55.256 55.256 59.212 -3.955 RESID 8 (E): CB 33.805 33.805 29.914 3.891 RESID 8 (E): H 7.997 7.997 8.741 -0.744 RESID 9 (F): N 121.043 121.043 116.655 4.388 RESID 9 (F): H 8.459 8.459 7.638 0.821 RESID 10 (A): N 120.252 120.252 118.551 1.701 RESID 10 (A): HA 4.602 4.602 4.151 0.451 RESID 10 (A): CA 51.150 51.150 52.492 -1.342 RESID 10 (A): CB 21.300 21.300 17.410 3.890 RESID 10 (A): H 7.566 7.566 8.343 -0.777 RESID 11 (V): N 119.476 119.476 117.849 1.627 RESID 11 (V): HA 4.234 4.234 5.156 -0.922 RESID 11 (V): CA 61.953 61.953 59.687 2.266 RESID 11 (V): CB 35.067 35.067 33.215 1.852 RESID 11 (V): H 8.440 8.440 8.381 0.059 RESID 12 (E): N 126.837 126.837 125.529 1.308 RESID 12 (E): HA 4.548 4.548 4.712 -0.164 RESID 12 (E): CA 55.013 55.013 54.724 0.289 RESID 12 (E): CB 33.523 33.523 32.322 1.201 RESID 12 (E): H 8.787 8.787 8.484 0.303 RESID 13 (I): N 124.712 124.712 127.496 -2.784 RESID 13 (I): HA 4.508 4.508 4.105 0.403 RESID 13 (I): CA 60.600 60.600 61.978 -1.378 RESID 13 (I): CB 39.900 39.900 38.729 1.171 RESID 13 (I): H 8.753 8.753 8.657 0.096 RESID 14 (S): N 121.782 121.782 121.409 0.373 RESID 14 (S): HA 4.607 4.607 4.622 -0.015 RESID 14 (S): CA 56.398 56.398 57.773 -1.375 RESID 14 (S): CB 63.918 63.918 65.063 -1.145 RESID 14 (S): H 8.475 8.475 8.578 -0.103 RESID 15 (G): CA 47.494 47.494 45.923 1.571 RESID 16 (T): N 114.515 114.515 107.842 6.673 RESID 16 (T): HA 4.197 4.197 3.953 0.244 RESID 16 (T): CA 61.600 61.600 63.795 -2.195 RESID 16 (T): CB 68.800 68.800 67.763 1.037 RESID 16 (T): H 8.636 8.636 8.264 0.372 RESID 17 (T): N 118.332 118.332 115.861 2.471 RESID 17 (T): HA 5.004 5.004 5.204 -0.200 RESID 17 (T): CA 62.095 62.095 61.702 0.393 RESID 17 (T): CB 70.105 70.105 71.391 -1.286 RESID 17 (T): H 8.353 8.353 7.429 0.924 RESID 18 (V): N 127.794 127.794 129.283 -1.489 RESID 18 (V): HA 4.580 4.580 4.996 -0.416 RESID 18 (V): CA 61.299 61.299 59.020 2.279 RESID 18 (V): CB 34.365 34.365 34.941 -0.576 RESID 18 (V): H 8.843 8.843 8.306 0.537 RESID 19 (T): N 121.651 121.651 121.655 -0.004 RESID 19 (T): CA 62.635 62.635 60.630 2.005 RESID 19 (T): CB 69.854 69.854 70.757 -0.903 RESID 19 (T): H 8.953 8.953 8.748 0.205 RESID 20 (I): N 106.781 106.781 121.036 -14.255 RESID 20 (I): HA 4.063 4.063 4.698 -0.635 RESID 20 (I): CA 60.315 60.315 60.304 0.011 RESID 20 (I): CB 41.200 41.200 40.883 0.317 RESID 20 (I): H 9.426 9.426 8.144 1.282 RESID 21 (T): N 121.256 121.256 123.040 -1.784 RESID 21 (T): HA 5.160 5.160 4.934 0.226 RESID 21 (T): CA 62.116 62.116 63.119 -1.003 RESID 21 (T): CB 70.105 70.105 70.036 0.069 RESID 21 (T): H 9.245 9.245 8.416 0.829 RESID 22 (C): N 123.311 123.311 125.208 -1.897 RESID 22 (C): HA 2.721 2.721 4.407 -1.686 RESID 22 (C): CA 53.933 53.933 55.277 -1.344 RESID 22 (C): CB 41.093 41.093 28.279 12.814 RESID 22 (C): H 8.930 8.930 8.185 0.745 RESID 23 (P): HA 3.670 3.670 4.191 -0.521 RESID 23 (P): CA 64.466 64.466 62.974 1.492 RESID 23 (P): CB 31.647 31.647 32.018 -0.371 RESID 24 (S): N 107.893 107.893 114.747 -6.854 RESID 24 (S): HA 4.289 4.289 4.291 -0.002 RESID 24 (S): CA 58.121 58.121 59.261 -1.140 RESID 24 (S): CB 65.762 65.762 63.565 2.197 RESID 24 (S): H 6.307 6.307 7.267 -0.960 RESID 25 (S): N 113.836 113.836 116.403 -2.567 RESID 25 (S): HA 4.469 4.469 4.260 0.209 RESID 25 (S): CA 57.103 57.103 60.659 -3.556 RESID 25 (S): CB 65.185 65.185 63.732 1.453 RESID 25 (S): H 8.121 8.121 8.419 -0.298 RESID 26 (G): N 107.245 107.245 106.901 0.344 RESID 26 (G): CA 45.276 45.276 45.081 0.195 RESID 26 (G): H 8.194 8.194 8.153 0.041 RESID 27 (D): N 116.002 116.002 121.404 -5.402 RESID 27 (D): HA 4.469 4.469 4.574 -0.105 RESID 27 (D): CA 55.223 55.223 54.729 0.494 RESID 27 (D): CB 41.908 41.908 41.721 0.187 RESID 27 (D): H 8.186 8.186 8.811 -0.625 RESID 28 (D): N 117.805 117.805 119.720 -1.915 RESID 28 (D): HA 4.505 4.505 4.745 -0.240 RESID 28 (D): CA 53.814 53.814 53.387 0.427 RESID 28 (D): CB 40.890 40.890 40.206 0.684 RESID 28 (D): H 8.319 8.319 7.993 0.326 RESID 29 (I): N 120.506 120.506 121.392 -0.886 RESID 29 (I): HA 4.190 4.190 3.937 0.253 RESID 29 (I): CA 61.156 61.156 62.394 -1.238 RESID 29 (I): CB 38.367 38.367 38.181 0.186 RESID 29 (I): H 7.913 7.913 7.809 0.104 RESID 30 (K): N 125.490 125.490 127.362 -1.872 RESID 30 (K): HA 4.766 4.766 4.601 0.165 RESID 30 (K): CA 54.753 54.753 54.741 0.012 RESID 30 (K): CB 35.485 35.485 33.201 2.284 RESID 30 (K): H 8.177 8.177 7.948 0.229 RESID 31 (W): N 121.968 121.968 126.053 -4.085 RESID 31 (W): HA 5.298 5.298 4.652 0.646 RESID 31 (W): CA 57.573 57.573 57.965 -0.392 RESID 31 (W): CB 34.076 34.076 30.552 3.524 RESID 31 (W): H 8.752 8.752 8.743 0.009 RESID 32 (K): N 118.343 118.343 116.755 1.588 RESID 32 (K): HA 4.223 4.223 4.745 -0.522 RESID 32 (K): CA 54.597 54.597 56.727 -2.130 RESID 32 (K): CB 35.485 35.485 31.366 4.119 RESID 32 (K): H 8.876 8.876 8.491 0.385 RESID 33 (P): HA 4.297 4.297 4.205 0.092 RESID 33 (P): CA 64.292 64.292 65.233 -0.941 RESID 33 (P): CB 35.492 35.492 31.783 3.709 RESID 34 (D): N 119.044 119.044 114.572 4.472 RESID 34 (D): HA 5.342 5.342 4.971 0.371 RESID 34 (D): CA 50.951 50.951 52.287 -1.336 RESID 34 (D): CB 42.122 42.122 40.835 1.287 RESID 34 (D): H 8.039 8.039 8.329 -0.290 RESID 35 (P): HA 4.334 4.334 4.451 -0.117 RESID 35 (P): CA 65.137 65.137 64.512 0.625 RESID 35 (P): CB 32.892 32.892 31.987 0.905 RESID 36 (A): N 117.764 117.764 120.895 -3.131 RESID 36 (A): HA 4.127 4.127 4.112 0.015 RESID 36 (A): CA 54.475 54.475 54.017 0.458 RESID 36 (A): CB 18.915 18.915 18.892 0.023 RESID 36 (A): H 8.126 8.126 8.084 0.042 RESID 37 (L): N 115.927 115.927 111.883 4.044 RESID 37 (L): HA 3.920 3.920 4.449 -0.529 RESID 37 (L): CA 55.427 55.427 52.915 2.512 RESID 37 (L): CB 38.577 38.577 41.117 -2.540 RESID 37 (L): H 7.576 7.576 7.198 0.378 RESID 38 (G): N 127.283 127.283 107.902 19.381 RESID 38 (G): CA 45.399 45.399 43.877 1.522 RESID 38 (G): H 7.341 7.341 7.505 -0.164 RESID 39 (D): N 122.925 122.925 124.858 -1.933 RESID 39 (D): HA 4.559 4.559 4.667 -0.108 RESID 39 (D): CA 53.733 53.733 53.376 0.357 RESID 39 (D): CB 42.088 42.088 44.015 -1.927 RESID 39 (D): H 9.095 9.095 8.200 0.895 RESID 40 (N): N 122.444 122.444 118.544 3.900 RESID 40 (N): HA 4.325 4.325 4.398 -0.073 RESID 40 (N): CA 56.339 56.339 56.702 -0.363 RESID 40 (N): CB 38.437 38.437 38.946 -0.509 RESID 40 (N): H 9.267 9.267 8.926 0.341 RESID 41 (N): N 119.328 119.328 110.388 8.940 RESID 41 (N): HA 4.434 4.434 4.971 -0.537 RESID 41 (N): CA 55.053 55.053 52.748 2.305 RESID 41 (N): CB 37.768 37.768 39.839 -2.071 RESID 41 (N): H 8.661 8.661 7.862 0.799 RESID 42 (K): N 119.592 119.592 121.259 -1.667 RESID 42 (K): HA 5.586 5.586 5.130 0.456 RESID 42 (K): CA 54.984 54.984 56.582 -1.598 RESID 42 (K): CB 36.822 36.822 35.502 1.320 RESID 42 (K): H 8.195 8.195 7.731 0.464 RESID 43 (Y): N 123.577 123.577 129.717 -6.140 RESID 43 (Y): HA 3.775 3.775 4.190 -0.415 RESID 43 (Y): CA 57.373 57.373 56.816 0.556 RESID 43 (Y): CB 40.262 40.262 37.887 2.375 RESID 43 (Y): H 8.661 8.661 9.234 -0.573 RESID 44 (I): N 124.735 124.735 127.556 -2.821 RESID 44 (I): HA 4.559 4.559 4.006 0.553 RESID 44 (I): CA 61.213 61.213 59.725 1.488 RESID 44 (I): CB 40.192 40.192 38.221 1.971 RESID 44 (I): H 7.239 7.239 7.588 -0.349 RESID 45 (I): N 126.245 126.245 126.464 -0.219 RESID 45 (I): HA 3.874 3.874 4.328 -0.454 RESID 45 (I): CA 60.552 60.552 60.359 0.193 RESID 45 (I): CB 39.520 39.520 39.881 -0.361 RESID 45 (I): H 8.984 8.984 8.155 0.829 RESID 46 (Q): N 122.581 122.581 124.431 -1.850 RESID 46 (Q): HA 4.199 4.199 4.969 -0.770 RESID 46 (Q): CA 56.207 56.207 54.746 1.461 RESID 46 (Q): CB 30.136 30.136 32.519 -2.383 RESID 46 (Q): H 8.356 8.356 8.468 -0.112 RESID 47 (N): N 116.902 116.902 117.425 -0.523 RESID 47 (N): HA 4.208 4.208 4.341 -0.133 RESID 47 (N): CA 53.420 53.420 54.364 -0.944 RESID 47 (N): CB 37.945 37.945 38.255 -0.310 RESID 47 (N): H 9.115 9.115 8.914 0.201 RESID 48 (H): N 117.711 117.711 118.317 -0.606 RESID 48 (H): HA 4.352 4.352 4.340 0.012 RESID 48 (H): CA 57.673 57.673 57.586 0.087 RESID 48 (H): CB 32.048 32.048 30.782 1.266 RESID 48 (H): H 8.727 8.727 8.292 0.435 RESID 49 (D): N 124.049 124.049 120.653 3.396 RESID 49 (D): HA 4.199 4.199 4.722 -0.523 RESID 49 (D): CA 53.810 53.810 52.739 1.071 RESID 49 (D): CB 41.232 41.232 43.458 -2.226 RESID 49 (D): H 7.339 7.339 7.708 -0.369 RESID 50 (S): N 100.425 100.425 119.045 -18.620 RESID 50 (S): HA 4.100 4.100 4.362 -0.262 RESID 50 (S): CA 54.542 54.542 59.598 -5.056 RESID 50 (S): CB 61.489 61.489 62.262 -0.773 RESID 50 (S): H 5.420 5.420 8.604 -3.184 RESID 51 (S): N 115.785 115.785 119.674 -3.889 RESID 51 (S): HA 4.619 4.619 4.830 -0.211 RESID 51 (S): CA 57.320 57.320 56.681 0.639 RESID 51 (S): CB 63.171 63.171 64.449 -1.278 RESID 51 (S): H 7.543 7.543 8.066 -0.523 RESID 52 (P): HA 4.443 4.443 5.034 -0.591 RESID 52 (P): CA 63.741 63.741 62.075 1.666 RESID 52 (P): CB 32.821 32.821 32.747 0.074 RESID 53 (L): N 120.506 120.506 112.691 7.815 RESID 53 (L): HA 4.525 4.525 4.361 0.164 RESID 53 (L): CA 54.700 54.700 55.116 -0.416 RESID 53 (L): CB 46.300 46.300 43.873 2.427 RESID 53 (L): H 8.243 8.243 7.606 0.637 RESID 54 (T): N 116.375 116.375 119.522 -3.147 RESID 54 (T): HA 5.307 5.307 4.594 0.713 RESID 54 (T): CA 61.956 61.956 62.427 -0.471 RESID 54 (T): CB 70.170 70.170 68.479 1.691 RESID 54 (T): H 7.839 7.839 8.259 -0.420 RESID 55 (V): N 123.311 123.311 128.401 -5.090 RESID 55 (V): HA 4.766 4.766 4.245 0.521 RESID 55 (V): CA 59.677 59.677 59.670 0.007 RESID 55 (V): CB 35.987 35.987 33.605 2.381 RESID 55 (V): H 8.941 8.941 9.060 -0.119 RESID 56 (S): N 115.664 115.664 123.366 -7.702 RESID 56 (S): HA 5.811 5.811 5.399 0.412 RESID 56 (S): CA 56.606 56.606 57.077 -0.471 RESID 56 (S): CB 67.712 67.712 65.641 2.071 RESID 56 (S): H 8.748 8.748 8.533 0.215 RESID 57 (C): N 113.093 113.093 117.187 -4.094 RESID 57 (C): HA 4.956 4.956 4.313 0.643 RESID 57 (C): CA 53.136 53.136 59.311 -6.175 RESID 57 (C): CB 48.859 48.859 30.731 18.128 RESID 57 (C): H 8.766 8.766 8.574 0.192 RESID 58 (T): N 115.221 115.221 122.904 -7.683 RESID 58 (T): HA 4.829 4.829 4.874 -0.045 RESID 58 (T): CA 61.394 61.394 61.578 -0.184 RESID 58 (T): CB 70.872 70.872 70.481 0.391 RESID 58 (T): H 8.440 8.440 8.028 0.412 RESID 59 (A): N 128.540 128.540 129.792 -1.252 RESID 59 (A): HA 4.442 4.442 4.869 -0.427 RESID 59 (A): CA 50.661 50.661 50.253 0.408 RESID 59 (A): CB 21.230 21.230 20.172 1.058 RESID 59 (A): H 8.489 8.489 7.938 0.551 RESID 60 (G): N 114.199 114.199 114.687 -0.488 RESID 60 (G): CA 47.668 47.668 46.982 0.686 RESID 60 (G): H 9.072 9.072 8.588 0.484 RESID 61 (D): N 122.847 122.847 125.328 -2.481 RESID 61 (D): HA 4.352 4.352 4.835 -0.483 RESID 61 (D): CA 54.605 54.605 53.301 1.304 RESID 61 (D): CB 41.278 41.278 41.190 0.088 RESID 61 (D): H 8.553 8.553 8.332 0.221 RESID 62 (Q): N 117.800 117.800 118.872 -1.072 RESID 62 (Q): HA 4.190 4.190 4.522 -0.332 RESID 62 (Q): CA 55.357 55.357 54.676 0.680 RESID 62 (Q): CB 31.276 31.276 32.341 -1.065 RESID 62 (Q): H 7.703 7.703 7.461 0.242 RESID 63 (E): N 123.165 123.165 121.116 2.049 RESID 63 (E): HA 4.640 4.640 5.078 -0.438 RESID 63 (E): CA 55.465 55.465 55.555 -0.090 RESID 63 (E): CB 32.603 32.603 31.673 0.930 RESID 63 (E): H 8.143 8.143 8.483 -0.340 RESID 64 (H): N 125.182 125.182 125.377 -0.195 RESID 64 (H): HA 4.764 4.764 4.930 -0.166 RESID 64 (H): CA 55.277 55.277 55.632 -0.354 RESID 64 (H): CB 33.100 33.100 33.251 -0.151 RESID 64 (H): H 8.925 8.925 8.629 0.296 RESID 65 (T): N 120.044 120.044 113.177 6.867 RESID 65 (T): HA 4.996 4.996 5.448 -0.452 RESID 65 (T): CA 63.303 63.303 60.228 3.075 RESID 65 (T): CB 71.145 71.145 71.935 -0.790 RESID 65 (T): H 9.376 9.376 9.418 -0.042 RESID 66 (M): N 126.414 126.414 121.328 5.086 RESID 66 (M): HA 5.512 5.512 5.120 0.392 RESID 66 (M): CA 52.610 52.610 55.142 -2.532 RESID 66 (M): CB 36.065 36.065 37.432 -1.367 RESID 66 (M): H 9.422 9.422 9.211 0.211 RESID 67 (Y): N 124.879 124.879 123.299 1.580 RESID 67 (Y): HA 4.807 4.807 5.171 -0.364 RESID 67 (Y): CA 57.601 57.601 57.602 -0.001 RESID 67 (Y): CB 40.700 40.700 40.315 0.385 RESID 67 (Y): H 9.023 9.023 8.814 0.209 RESID 68 (L): N 127.991 127.991 129.994 -2.003 RESID 68 (L): HA 4.783 4.783 4.705 0.078 RESID 68 (L): CA 52.795 52.795 53.754 -0.959 RESID 68 (L): CB 44.966 44.966 43.441 1.526 RESID 68 (L): H 8.714 8.714 8.933 -0.219 RESID 69 (N): N 125.992 125.992 123.473 2.519 RESID 69 (N): HA 4.458 4.458 5.594 -1.136 RESID 69 (N): CA 51.307 51.307 52.110 -0.803 RESID 69 (N): CB 37.896 37.896 40.525 -2.629 RESID 69 (N): H 8.369 8.369 8.432 -0.063 RESID 70 (A): N 122.336 122.336 124.963 -2.627 RESID 70 (A): HA 4.712 4.712 4.779 -0.067 RESID 70 (A): CA 50.121 50.121 51.980 -1.859 RESID 70 (A): CB 21.166 21.166 22.160 -0.994 RESID 70 (A): H 8.581 8.581 8.303 0.278 RESID 71 (K): N 120.661 120.661 120.288 0.373 RESID 71 (K): HA 4.307 4.307 4.694 -0.387 RESID 71 (K): CA 54.956 54.956 55.105 -0.149 RESID 71 (K): CB 32.867 32.867 34.025 -1.158 RESID 71 (K): H 8.558 8.558 8.397 0.161 RESID 72 (V): N 114.526 114.526 118.612 -4.086 RESID 72 (V): HA 4.379 4.379 4.384 -0.005 RESID 72 (V): CA 59.763 59.763 61.695 -1.932 RESID 72 (V): CB 34.225 34.225 32.816 1.409 RESID 72 (V): H 8.384 8.384 8.291 0.093 RESID 73 (G): N 107.198 107.198 114.103 -6.905 RESID 73 (G): CA 45.354 45.354 45.077 0.277 RESID 73 (G): H 8.036 8.036 8.921 -0.885 RESID 74 (S): N 113.743 113.743 119.416 -5.673 RESID 74 (S): CA 58.043 58.043 57.954 0.089 RESID 74 (S): CB 64.622 64.622 64.076 0.546 RESID 74 (S): H 8.292 8.292 8.183 0.109 RESID 75 (A): HA 4.145 4.145 3.996 0.149 RESID 75 (A): CA 53.630 53.630 53.079 0.551 RESID 75 (A): CB 19.565 19.565 18.892 0.673 RESID 76 (D): N 117.216 117.216 116.575 0.641 RESID 76 (D): HA 4.400 4.400 4.342 0.058 RESID 76 (D): CA 55.110 55.110 56.519 -1.409 RESID 76 (D): CB 41.466 41.466 39.772 1.694 RESID 76 (D): H 8.189 8.189 8.950 -0.761 RESID 77 (D): HA 4.101 4.101 4.562 -0.461 RESID 77 (D): CA 53.040 53.040 55.084 -2.044 RESID 82 (A): HA 4.073 4.073 4.557 -0.484 RESID 82 (A): CA 53.462 53.462 51.653 1.809 RESID 82 (A): CB 19.492 19.492 19.612 -0.120 RESID 83 (A): N 120.555 120.555 125.520 -4.965 RESID 83 (A): HA 4.922 4.922 4.339 0.583 RESID 83 (A): CA 53.158 53.158 52.233 0.925 RESID 83 (A): H 8.048 8.048 8.482 -0.434 RESID 96 (D): HA 4.101 4.101 4.666 -0.565 RESID 96 (D): CA 56.270 56.270 54.667 1.603 RESID 96 (D): CB 42.369 42.369 41.793 0.576 RESID 97 (G): N 106.760 106.760 109.678 -2.918 RESID 97 (G): CA 45.934 45.934 45.200 0.734 RESID 97 (G): H 8.313 8.313 8.614 -0.301 RESID 98 (S): N 114.252 114.252 117.044 -2.792 RESID 98 (S): HA 4.281 4.281 4.753 -0.472 RESID 98 (S): CA 59.061 59.061 57.875 1.186 RESID 98 (S): CB 64.152 64.152 63.874 0.278 RESID 98 (S): H 8.179 8.179 8.150 0.029 RESID 99 (V): N 119.765 119.765 127.357 -7.592 RESID 99 (V): HA 3.993 3.993 4.338 -0.345 RESID 99 (V): CA 62.728 62.728 61.286 1.442 RESID 99 (V): CB 32.891 32.891 31.326 1.565 RESID 99 (V): H 7.978 7.978 8.701 -0.723 RESID 100 (A): N 126.348 126.348 127.099 -0.751 RESID 100 (A): HA 4.119 4.119 4.188 -0.069 RESID 100 (A): CA 52.933 52.933 53.112 -0.179 RESID 100 (A): CB 20.172 20.172 17.877 2.295 RESID 100 (A): H 8.244 8.244 8.277 -0.033 RESID 101 (K): N 118.495 118.495 118.645 -0.150 RESID 101 (K): HA 4.227 4.227 4.504 -0.277 RESID 101 (K): CA 56.279 56.279 55.853 0.426 RESID 101 (K): CB 33.917 33.917 32.798 1.119 RESID 101 (K): H 8.105 8.105 8.221 -0.116 RESID 102 (L): N 123.225 123.225 118.296 4.929 RESID 102 (L): HA 4.240 4.240 4.467 -0.227 RESID 102 (L): CA 55.200 55.200 53.704 1.496 RESID 102 (L): CB 43.033 43.033 43.016 0.017 RESID 102 (L): H 8.308 8.308 7.433 0.875 RESID 103 (G): N 108.552 108.552 107.268 1.284 RESID 103 (G): CA 45.287 45.287 44.699 0.588 RESID 103 (G): H 8.286 8.286 8.190 0.097 RESID 104 (V): N 118.898 118.898 115.552 3.346 RESID 104 (V): HA 4.386 4.386 3.882 0.504 RESID 104 (V): CA 62.978 62.978 64.226 -1.248 RESID 104 (V): CB 32.901 32.901 30.813 2.088 RESID 104 (V): H 7.845 7.845 7.979 -0.134 RESID 105 (H): HA 4.697 4.697 4.697 0.000 RESID 105 (H): CA 55.848 55.848 54.078 1.770 RESID 105 (H): CB 32.961 32.961 31.253 1.708 RESID 106 (G): N 108.707 108.707 108.328 0.379 RESID 106 (G): CA 45.687 45.687 45.781 -0.094 RESID 106 (G): H 8.318 8.318 8.674 -0.356 RESID 107 (L): N 121.670 121.670 126.877 -5.207 RESID 107 (L): HA 4.402 4.402 4.730 -0.328 RESID 107 (L): CA 55.497 55.497 54.591 0.906 RESID 107 (L): CB 43.632 43.632 43.548 0.084 RESID 107 (L): H 8.191 8.191 7.959 0.232 RESID 108 (S): N 118.838 118.838 120.520 -1.682 RESID 108 (S): HA 4.704 4.704 4.812 -0.108 RESID 108 (S): CA 57.430 57.430 58.324 -0.894 RESID 108 (S): CB 65.954 65.954 65.275 0.679 RESID 108 (S): H 8.523 8.523 8.691 -0.168 RESID 109 (M): N 123.671 123.671 125.018 -1.347 RESID 109 (M): HA 5.118 5.118 4.945 0.173 RESID 109 (M): CA 55.146 55.146 55.890 -0.744 RESID 109 (M): CB 35.799 35.799 34.752 1.047 RESID 109 (M): H 8.351 8.351 8.352 -0.001 RESID 110 (S): N 118.211 118.211 117.138 1.073 RESID 110 (S): HA 4.668 4.668 5.207 -0.539 RESID 110 (S): CA 57.103 57.103 56.790 0.313 RESID 110 (S): CB 66.659 66.659 66.637 0.022 RESID 110 (S): H 9.061 9.061 7.976 1.085 RESID 111 (V): N 119.042 119.042 116.047 2.995 RESID 111 (V): HA 4.290 4.290 4.686 -0.396 RESID 111 (V): CA 61.166 61.166 59.582 1.584 RESID 111 (V): CB 33.733 33.733 33.636 0.097 RESID 111 (V): H 7.923 7.923 8.659 -0.736 RESID 112 (K): N 126.477 126.477 125.277 1.200 RESID 112 (K): HA 4.506 4.506 4.634 -0.128 RESID 112 (K): CA 54.832 54.832 54.740 0.092 RESID 112 (K): CB 35.955 35.955 35.194 0.761 RESID 112 (K): H 9.181 9.181 9.044 0.137 RESID 113 (E): N 121.962 121.962 123.626 -1.664 RESID 113 (E): HA 5.236 5.236 4.983 0.253 RESID 113 (E): CA 54.795 54.795 55.314 -0.519 RESID 113 (E): CB 30.714 30.714 31.040 -0.326 RESID 113 (E): H 8.410 8.410 8.719 -0.309 RESID 114 (V): N 122.453 122.453 122.845 -0.392 RESID 114 (V): HA 4.160 4.160 4.533 -0.373 RESID 114 (V): CA 61.646 61.646 59.896 1.750 RESID 114 (V): CB 35.564 35.564 34.567 0.997 RESID 114 (V): H 8.744 8.744 8.600 0.144 RESID 115 (S): HA 3.884 3.884 4.189 -0.305 RESID 115 (S): CA 58.726 58.726 60.267 -1.540 RESID 115 (S): CB 62.588 62.588 62.747 -0.159 RESID 116 (G): N 126.353 126.353 112.854 13.499 RESID 116 (G): CA 45.766 45.766 46.014 -0.249 RESID 116 (G): H 8.744 8.744 8.154 0.590 RESID 117 (K): N 120.735 120.735 119.157 1.578 RESID 117 (K): HA 4.600 4.600 4.718 -0.118 RESID 117 (K): CA 55.273 55.273 54.826 0.447 RESID 117 (K): CB 36.333 36.333 36.816 -0.483 RESID 117 (K): H 7.934 7.934 8.172 -0.238 RESID 118 (V): N 117.642 117.642 116.648 0.994 RESID 118 (V): HA 4.157 4.157 5.020 -0.863 RESID 118 (V): CA 61.745 61.745 60.798 0.947 RESID 118 (V): CB 33.627 33.627 33.450 0.176 RESID 118 (V): H 7.619 7.619 7.760 -0.141 RESID 119 (F): N 121.052 121.052 125.265 -4.213 RESID 119 (F): HA 5.213 5.213 5.451 -0.238 RESID 119 (F): CA 55.468 55.468 55.513 -0.045 RESID 119 (F): CB 42.987 42.987 41.882 1.105 RESID 119 (F): H 8.860 8.860 8.545 0.315 RESID 120 (L): N 117.758 117.758 118.412 -0.654 RESID 120 (L): HA 5.102 5.102 4.984 0.118 RESID 120 (L): CA 52.993 52.993 53.622 -0.629 RESID 120 (L): CB 44.439 44.439 47.075 -2.636 RESID 120 (L): H 8.576 8.576 8.822 -0.246 RESID 121 (Q): N 116.064 116.064 119.536 -3.472 RESID 121 (Q): HA 4.289 4.289 5.065 -0.776 RESID 121 (Q): CA 54.980 54.980 54.729 0.251 RESID 121 (Q): CB 33.042 33.042 32.159 0.883 RESID 121 (Q): H 8.481 8.481 8.285 0.196 RESID 122 (C): N 120.052 120.052 118.909 1.143 RESID 122 (C): HA 5.240 5.240 4.725 0.515 RESID 122 (C): CA 54.865 54.865 58.087 -3.221 RESID 122 (C): CB 44.500 44.500 31.245 13.255 RESID 122 (C): H 9.203 9.203 8.307 0.896 RESID 123 (Q): N 115.174 115.174 121.682 -6.508 RESID 123 (Q): HA 4.421 4.421 4.464 -0.043 RESID 123 (Q): CA 55.682 55.682 55.213 0.469 RESID 123 (Q): CB 32.613 32.613 29.667 2.946 RESID 123 (Q): H 8.106 8.106 8.416 -0.310 RESID 124 (E): N 120.534 120.534 124.791 -4.257 RESID 124 (E): HA 4.148 4.148 4.155 -0.007 RESID 124 (E): CA 55.960 55.960 56.909 -0.949 RESID 124 (E): CB 32.752 32.752 30.527 2.225 RESID 124 (E): H 8.578 8.578 8.757 -0.179 RESID 132 (Y): N 122.981 122.981 123.590 -0.609 RESID 132 (Y): HA 4.392 4.392 4.838 -0.446 RESID 132 (Y): CA 55.015 55.015 56.770 -1.755 RESID 132 (Y): H 8.286 8.286 8.194 0.092 RESID 133 (L): N 122.894 122.894 122.876 0.018 RESID 133 (L): HA 4.608 4.608 4.599 0.009 RESID 133 (L): CA 55.155 55.155 54.102 1.053 RESID 133 (L): CB 43.071 43.071 43.423 -0.353 RESID 133 (L): H 8.102 8.102 8.527 -0.425 RESID 134 (W): N 125.713 125.713 122.600 3.113 RESID 134 (W): HA 5.518 5.518 5.044 0.474 RESID 134 (W): CA 56.406 56.406 56.814 -0.408 RESID 134 (W): CB 32.329 32.329 32.430 -0.101 RESID 134 (W): H 8.763 8.763 7.901 0.862 RESID 135 (K): N 118.492 118.492 128.083 -9.591 RESID 135 (K): HA 5.229 5.229 4.939 0.290 RESID 135 (K): CA 55.041 55.041 54.061 0.980 RESID 135 (K): CB 38.016 38.016 36.539 1.476 RESID 135 (K): H 9.321 9.321 8.951 0.370 RESID 136 (K): N 121.232 121.232 127.113 -5.881 RESID 136 (K): HA 4.691 4.691 4.505 0.186 RESID 136 (K): CA 55.145 55.145 56.187 -1.042 RESID 136 (K): CB 35.015 35.015 34.336 0.679 RESID 136 (K): H 8.509 8.509 7.812 0.697 RESID 137 (G): N 116.933 116.933 111.071 5.862 RESID 137 (G): CA 47.469 47.469 47.265 0.204 RESID 137 (G): H 8.641 8.641 8.523 0.118 RESID 138 (K): N 124.712 124.712 117.987 6.725 RESID 138 (K): HA 4.426 4.426 4.429 -0.003 RESID 138 (K): CA 57.174 57.174 56.165 1.009 RESID 138 (K): CB 33.087 33.087 33.596 -0.509 RESID 138 (K): H 8.963 8.963 8.173 0.790 RESID 139 (E): N 120.229 120.229 118.681 1.548 RESID 139 (E): HA 4.173 4.173 4.456 -0.283 RESID 139 (E): CA 56.264 56.264 54.564 1.700 RESID 139 (E): CB 31.206 31.206 31.289 -0.083 RESID 139 (E): H 8.011 8.011 7.554 0.457 RESID 140 (E): N 123.311 123.311 124.870 -1.559 RESID 140 (E): HA 4.218 4.218 3.971 0.247 RESID 140 (E): CA 57.686 57.686 57.813 -0.127 RESID 140 (E): CB 30.504 30.504 30.098 0.406 RESID 140 (E): H 8.811 8.811 8.648 0.163 RESID 141 (L): N 121.782 121.782 117.755 4.027 RESID 141 (L): HA 4.452 4.452 4.877 -0.425 RESID 141 (L): CA 55.216 55.216 53.381 1.835 RESID 141 (L): CB 43.211 43.211 43.381 -0.170 RESID 141 (L): H 9.291 9.291 7.915 1.376 RESID 142 (G): N 125.924 125.924 106.149 19.775 RESID 142 (G): CA 44.571 44.571 45.115 -0.545 RESID 142 (G): H 7.060 7.060 8.578 -1.518 RESID 143 (N): N 117.181 117.181 120.597 -3.416 RESID 143 (N): HA 5.902 5.902 4.614 1.288 RESID 143 (N): CA 52.908 52.908 54.606 -1.698 RESID 143 (N): CB 40.333 40.333 38.901 1.432 RESID 143 (N): H 8.472 8.472 8.471 0.001 RESID 144 (M): N 117.970 117.970 123.083 -5.113 RESID 144 (M): HA 4.747 4.747 4.889 -0.142 RESID 144 (M): CA 56.085 56.085 54.278 1.807 RESID 144 (M): CB 36.425 36.425 35.596 0.829 RESID 144 (M): H 9.270 9.270 8.241 1.029 RESID 145 (R): N 125.032 125.032 120.251 4.781 RESID 145 (R): HA 4.275 4.275 4.036 0.239 RESID 145 (R): CA 58.881 58.881 58.627 0.254 RESID 145 (R): CB 31.307 31.307 30.539 0.768 RESID 145 (R): H 9.085 9.085 8.590 0.495 RESID 146 (Q): N 112.668 112.668 116.185 -3.517 RESID 146 (Q): HA 4.904 4.904 3.821 1.083 RESID 146 (Q): CA 54.355 54.355 54.278 0.077 RESID 146 (Q): CB 31.933 31.933 31.174 0.759 RESID 146 (Q): H 7.599 7.599 7.560 0.039 RESID 147 (L): N 122.152 122.152 127.281 -5.129 RESID 147 (L): HA 4.023 4.023 4.092 -0.069 RESID 147 (L): CA 53.221 53.221 55.355 -2.134 RESID 147 (L): CB 43.702 43.702 42.221 1.481 RESID 147 (L): H 8.130 8.130 8.142 -0.012 RESID 148 (D): N 124.520 124.520 126.731 -2.211 RESID 148 (D): HA 3.921 3.921 4.467 -0.546 RESID 148 (D): CA 53.321 53.321 53.114 0.207 RESID 148 (D): CB 41.456 41.456 41.399 0.057 RESID 148 (D): H 8.008 8.008 8.115 -0.107 RESID 149 (L): N 124.941 124.941 121.567 3.374 RESID 149 (L): HA 3.913 3.913 4.452 -0.539 RESID 149 (L): CA 54.188 54.188 52.984 1.204 RESID 149 (L): CB 42.298 42.298 41.205 1.093 RESID 149 (L): H 8.790 8.790 7.995 0.795 RESID 150 (G): N 108.901 108.901 106.601 2.300 RESID 150 (G): CA 44.530 44.530 45.566 -1.036 RESID 150 (G): H 8.744 8.744 7.226 1.518 RESID 151 (A): N 118.338 118.338 120.198 -1.860 RESID 151 (A): HA 4.234 4.234 4.632 -0.398 RESID 151 (A): CA 52.370 52.370 49.312 3.058 RESID 151 (A): CB 19.150 19.150 21.927 -2.777 RESID 151 (A): H 8.167 8.167 8.130 0.037 RESID 152 (I): N 121.825 121.825 120.971 0.854 RESID 152 (I): HA 2.910 2.910 3.931 -1.021 RESID 152 (I): CA 65.565 65.565 64.708 0.857 RESID 152 (I): CB 39.588 39.588 38.727 0.861 RESID 152 (I): H 8.269 8.269 8.090 0.179 RESID 153 (Y): N 109.544 109.544 116.396 -6.852 RESID 153 (Y): HA 4.119 4.119 4.519 -0.400 RESID 153 (Y): CA 59.598 59.598 58.368 1.230 RESID 153 (Y): CB 37.358 37.358 38.549 -1.191 RESID 153 (Y): H 6.757 6.757 7.610 -0.853 RESID 154 (D): N 117.255 117.255 122.183 -4.928 RESID 154 (D): HA 4.704 4.704 4.661 0.043 RESID 154 (D): CA 54.897 54.897 51.971 2.926 RESID 154 (D): CB 40.733 40.733 39.834 0.899 RESID 154 (D): H 7.092 7.092 7.294 -0.202 RESID 155 (D): N 115.759 115.759 121.302 -5.543 RESID 155 (D): HA 4.233 4.233 4.773 -0.540 RESID 155 (D): CA 55.500 55.500 53.661 1.839 RESID 155 (D): CB 39.467 39.467 40.282 -0.815 RESID 155 (D): H 7.855 7.855 7.617 0.238 RESID 156 (P): HA 4.151 4.151 4.419 -0.268 RESID 156 (P): CA 64.485 64.485 63.585 0.900 RESID 156 (P): CB 31.692 31.692 32.444 -0.752 RESID 157 (R): N 115.980 115.980 117.959 -1.979 RESID 157 (R): HA 5.141 5.141 4.302 0.839 RESID 157 (R): CA 54.793 54.793 57.303 -2.510 RESID 157 (R): CB 34.607 34.607 31.066 3.541 RESID 157 (R): H 7.888 7.888 8.337 -0.449 RESID 158 (G): N 106.901 106.901 105.950 0.951 RESID 158 (G): CA 45.611 45.611 44.612 0.999 RESID 158 (G): H 8.344 8.344 8.010 0.334 RESID 159 (T): N 116.699 116.699 117.319 -0.620 RESID 159 (T): CA 63.319 63.319 63.432 -0.113 RESID 159 (T): CB 69.870 69.870 69.289 0.581 RESID 159 (T): H 8.228 8.228 8.113 0.115 RESID 160 (Y): N 123.979 123.979 122.589 1.390 RESID 160 (Y): HA 5.354 5.354 5.040 0.314 RESID 160 (Y): CA 57.629 57.629 55.331 2.297 RESID 160 (Y): CB 43.854 43.854 41.185 2.669 RESID 160 (Y): H 8.782 8.782 8.516 0.266 RESID 161 (T): N 115.752 115.752 115.532 0.220 RESID 161 (T): HA 5.509 5.509 5.151 0.358 RESID 161 (T): CA 61.354 61.354 61.587 -0.233 RESID 161 (T): CB 73.921 73.921 70.372 3.549 RESID 161 (T): H 9.096 9.096 9.245 -0.149 RESID 162 (C): N 119.476 119.476 125.298 -5.822 RESID 162 (C): HA 4.533 4.533 4.853 -0.320 RESID 162 (C): CA 52.737 52.737 58.997 -6.260 RESID 162 (C): CB 43.843 43.843 29.760 14.083 RESID 162 (C): H 8.580 8.580 9.108 -0.528 RESID 163 (Q): N 120.977 120.977 122.648 -1.671 RESID 163 (Q): HA 4.948 4.948 4.443 0.505 RESID 163 (Q): CA 55.216 55.216 55.245 -0.029 RESID 163 (Q): CB 33.242 33.242 32.691 0.551 RESID 163 (Q): H 9.218 9.218 8.396 0.822 RESID 164 (R): N 123.963 123.963 120.452 3.511 RESID 164 (R): HA 4.218 4.218 4.336 -0.118 RESID 164 (R): CA 57.103 57.103 57.348 -0.245 RESID 164 (R): CB 32.737 32.737 30.694 2.043 RESID 164 (R): H 8.546 8.546 8.374 0.172 RESID 165 (D): N 115.195 115.195 116.633 -1.438 RESID 165 (D): HA 4.669 4.669 4.706 -0.037 RESID 165 (D): CA 53.932 53.932 52.365 1.567 RESID 165 (D): CB 41.643 41.643 43.081 -1.438 RESID 165 (D): H 8.040 8.040 7.528 0.512 RESID 166 (E): N 113.922 113.922 120.251 -6.329 RESID 166 (E): HA 3.749 3.749 4.000 -0.251 RESID 166 (E): CA 59.194 59.194 59.217 -0.023 RESID 166 (E): CB 29.486 29.486 29.735 -0.249 RESID 166 (E): H 8.745 8.745 8.817 -0.072 RESID 167 (N): N 113.556 113.556 117.973 -4.417 RESID 167 (N): HA 4.600 4.600 4.624 -0.024 RESID 167 (N): CA 54.283 54.283 52.770 1.513 RESID 167 (N): CB 40.577 40.577 36.886 3.691 RESID 167 (N): H 8.540 8.540 8.502 0.038 RESID 168 (V): N 120.903 120.903 114.605 6.298 RESID 168 (V): HA 3.942 3.942 3.864 0.078 RESID 168 (V): CA 63.171 63.171 63.562 -0.391 RESID 168 (V): CB 32.901 32.901 31.966 0.935 RESID 168 (V): H 7.818 7.818 7.496 0.322 RESID 169 (N): N 120.789 120.789 121.795 -1.006 RESID 169 (N): HA 4.963 4.963 4.695 0.268 RESID 169 (N): CA 52.727 52.727 53.583 -0.855 RESID 169 (N): CB 42.240 42.240 40.879 1.361 RESID 169 (N): H 8.104 8.104 9.143 -1.039 RESID 170 (S): N 111.999 111.999 117.559 -5.560 RESID 170 (S): HA 4.505 4.505 4.458 0.047 RESID 170 (S): CA 59.066 59.066 58.699 0.367 RESID 170 (S): CB 65.677 65.677 63.108 2.569 RESID 170 (S): H 8.104 8.104 8.463 -0.359 RESID 171 (T): N 121.052 121.052 124.824 -3.772 RESID 171 (T): HA 5.430 5.430 4.491 0.939 RESID 171 (T): CA 62.194 62.194 62.605 -0.411 RESID 171 (T): CB 72.220 72.220 69.011 3.209 RESID 171 (T): H 8.397 8.397 8.377 0.020 RESID 172 (L): N 130.063 130.063 129.905 0.158 RESID 172 (L): HA 4.718 4.718 4.870 -0.152 RESID 172 (L): CA 54.832 54.832 53.497 1.335 RESID 172 (L): CB 48.599 48.599 43.375 5.224 RESID 172 (L): H 9.515 9.515 9.115 0.400 RESID 173 (H): CB 27.207 27.207 31.959 -4.752 RESID 176 (Y): N 130.457 130.457 115.803 14.654 RESID 176 (Y): HA 4.886 4.886 4.596 0.290 RESID 176 (Y): CA 57.628 57.628 55.945 1.683 RESID 176 (Y): CB 40.201 40.201 38.243 1.958 RESID 176 (Y): H 7.851 7.851 7.880 -0.029 RESID 177 (R): N 123.397 123.397 125.570 -2.173 RESID 177 (R): HA 4.211 4.211 4.266 -0.055 RESID 177 (R): CA 55.855 55.855 55.200 0.655 RESID 177 (R): CB 31.076 31.076 31.418 -0.342 RESID 177 (R): H 8.591 8.591 8.135 0.456 N HA C CA CB H RESID 6 (Q): -5.227 -0.225 ----- 1.035 -0.801 -0.034 RESID 7 (E): 2.087 -0.467 ----- 1.155 0.096 0.146 RESID 8 (E): -4.321 0.441 ----- -3.955 3.891 -0.744 RESID 9 (F): 4.388 ----- ----- ----- ----- 0.821 RESID 10 (A): 1.701 0.451 ----- -1.342 3.890 -0.777 RESID 11 (V): 1.627 -0.922 ----- 2.266 1.852 0.059 RESID 12 (E): 1.308 -0.164 ----- 0.289 1.201 0.303 RESID 13 (I): -2.784 0.403 ----- -1.378 1.171 0.096 RESID 14 (S): 0.373 -0.015 ----- -1.375 -1.145 -0.103 RESID 15 (G): ----- ----- ----- 1.571 ----- ----- RESID 16 (T): 6.673 0.244 ----- -2.195 1.037 0.372 RESID 17 (T): 2.471 -0.200 ----- 0.393 -1.286 0.924 RESID 18 (V): -1.489 -0.416 ----- 2.279 -0.576 0.537 RESID 19 (T): -0.004 ----- ----- 2.005 -0.903 0.205 RESID 20 (I): -14.255 -0.635 ----- 0.011 0.317 1.282 RESID 21 (T): -1.784 0.226 ----- -1.003 0.069 0.829 RESID 22 (C): -1.897 -1.686 ----- -1.344 12.814 0.745 RESID 23 (P): ----- -0.521 ----- 1.492 -0.371 ----- RESID 24 (S): -6.854 -0.002 ----- -1.140 2.197 -0.960 RESID 25 (S): -2.567 0.209 ----- -3.556 1.453 -0.298 RESID 26 (G): 0.344 ----- ----- 0.195 ----- 0.041 RESID 27 (D): -5.402 -0.105 ----- 0.494 0.187 -0.625 RESID 28 (D): -1.915 -0.240 ----- 0.427 0.684 0.326 RESID 29 (I): -0.886 0.253 ----- -1.238 0.186 0.104 RESID 30 (K): -1.872 0.165 ----- 0.012 2.284 0.229 RESID 31 (W): -4.085 0.646 ----- -0.392 3.524 0.009 RESID 32 (K): 1.588 -0.522 ----- -2.130 4.119 0.385 RESID 33 (P): ----- 0.092 ----- -0.941 3.709 ----- RESID 34 (D): 4.472 0.371 ----- -1.336 1.287 -0.290 RESID 35 (P): ----- -0.117 ----- 0.625 0.905 ----- RESID 36 (A): -3.131 0.015 ----- 0.458 0.023 0.042 RESID 37 (L): 4.044 -0.529 ----- 2.512 -2.540 0.378 RESID 38 (G): 19.381 ----- ----- 1.522 ----- -0.164 RESID 39 (D): -1.933 -0.108 ----- 0.357 -1.927 0.895 RESID 40 (N): 3.900 -0.073 ----- -0.363 -0.509 0.341 RESID 41 (N): 8.940 -0.537 ----- 2.305 -2.071 0.799 RESID 42 (K): -1.667 0.456 ----- -1.598 1.320 0.464 RESID 43 (Y): -6.140 -0.415 ----- 0.556 2.375 -0.573 RESID 44 (I): -2.821 0.553 ----- 1.488 1.971 -0.349 RESID 45 (I): -0.219 -0.454 ----- 0.193 -0.361 0.829 RESID 46 (Q): -1.850 -0.770 ----- 1.461 -2.383 -0.112 RESID 47 (N): -0.523 -0.133 ----- -0.944 -0.310 0.201 RESID 48 (H): -0.606 0.012 ----- 0.087 1.266 0.435 RESID 49 (D): 3.396 -0.523 ----- 1.071 -2.226 -0.369 RESID 50 (S): -18.620 -0.262 ----- -5.056 -0.773 -3.184 RESID 51 (S): -3.889 -0.211 ----- 0.639 -1.278 -0.523 RESID 52 (P): ----- -0.591 ----- 1.666 0.074 ----- RESID 53 (L): 7.815 0.164 ----- -0.416 2.427 0.637 RESID 54 (T): -3.147 0.713 ----- -0.471 1.691 -0.420 RESID 55 (V): -5.090 0.521 ----- 0.007 2.381 -0.119 RESID 56 (S): -7.702 0.412 ----- -0.471 2.071 0.215 RESID 57 (C): -4.094 0.643 ----- -6.175 18.128 0.192 RESID 58 (T): -7.683 -0.045 ----- -0.184 0.391 0.412 RESID 59 (A): -1.252 -0.427 ----- 0.408 1.058 0.551 RESID 60 (G): -0.488 ----- ----- 0.686 ----- 0.484 RESID 61 (D): -2.481 -0.483 ----- 1.304 0.088 0.221 RESID 62 (Q): -1.072 -0.332 ----- 0.680 -1.065 0.242 RESID 63 (E): 2.049 -0.438 ----- -0.090 0.930 -0.340 RESID 64 (H): -0.195 -0.166 ----- -0.354 -0.151 0.296 RESID 65 (T): 6.867 -0.452 ----- 3.075 -0.790 -0.042 RESID 66 (M): 5.086 0.392 ----- -2.532 -1.367 0.211 RESID 67 (Y): 1.580 -0.364 ----- -0.001 0.385 0.209 RESID 68 (L): -2.003 0.078 ----- -0.959 1.526 -0.219 RESID 69 (N): 2.519 -1.136 ----- -0.803 -2.629 -0.063 RESID 70 (A): -2.627 -0.067 ----- -1.859 -0.994 0.278 RESID 71 (K): 0.373 -0.387 ----- -0.149 -1.158 0.161 RESID 72 (V): -4.086 -0.005 ----- -1.932 1.409 0.093 RESID 73 (G): -6.905 ----- ----- 0.277 ----- -0.885 RESID 74 (S): -5.673 ----- ----- 0.089 0.546 0.109 RESID 75 (A): ----- 0.149 ----- 0.551 0.673 ----- RESID 76 (D): 0.641 0.058 ----- -1.409 1.694 -0.761 RESID 77 (D): ----- -0.461 ----- -2.044 ----- ----- RESID 82 (A): ----- -0.484 ----- 1.809 -0.120 ----- RESID 83 (A): -4.965 0.583 ----- 0.925 ----- -0.434 RESID 96 (D): ----- -0.565 ----- 1.603 0.576 ----- RESID 97 (G): -2.918 ----- ----- 0.734 ----- -0.301 RESID 98 (S): -2.792 -0.472 ----- 1.186 0.278 0.029 RESID 99 (V): -7.592 -0.345 ----- 1.442 1.565 -0.723 RESID 100 (A): -0.751 -0.069 ----- -0.179 2.295 -0.033 RESID 101 (K): -0.150 -0.277 ----- 0.426 1.119 -0.116 RESID 102 (L): 4.929 -0.227 ----- 1.496 0.017 0.875 RESID 103 (G): 1.284 ----- ----- 0.588 ----- 0.097 RESID 104 (V): 3.346 0.504 ----- -1.248 2.088 -0.134 RESID 105 (H): ----- 0.000 ----- 1.770 1.708 ----- RESID 106 (G): 0.379 ----- ----- -0.094 ----- -0.356 RESID 107 (L): -5.207 -0.328 ----- 0.906 0.084 0.232 RESID 108 (S): -1.682 -0.108 ----- -0.894 0.679 -0.168 RESID 109 (M): -1.347 0.173 ----- -0.744 1.047 -0.001 RESID 110 (S): 1.073 -0.539 ----- 0.313 0.022 1.085 RESID 111 (V): 2.995 -0.396 ----- 1.584 0.097 -0.736 RESID 112 (K): 1.200 -0.128 ----- 0.092 0.761 0.137 RESID 113 (E): -1.664 0.253 ----- -0.519 -0.326 -0.309 RESID 114 (V): -0.392 -0.373 ----- 1.750 0.997 0.144 RESID 115 (S): ----- -0.305 ----- -1.540 -0.159 ----- RESID 116 (G): 13.499 ----- ----- -0.249 ----- 0.590 RESID 117 (K): 1.578 -0.118 ----- 0.447 -0.483 -0.238 RESID 118 (V): 0.994 -0.863 ----- 0.947 0.176 -0.141 RESID 119 (F): -4.213 -0.238 ----- -0.045 1.105 0.315 RESID 120 (L): -0.654 0.118 ----- -0.629 -2.636 -0.246 RESID 121 (Q): -3.472 -0.776 ----- 0.251 0.883 0.196 RESID 122 (C): 1.143 0.515 ----- -3.221 13.255 0.896 RESID 123 (Q): -6.508 -0.043 ----- 0.469 2.946 -0.310 RESID 124 (E): -4.257 -0.007 ----- -0.949 2.225 -0.179 RESID 132 (Y): -0.609 -0.446 ----- -1.755 ----- 0.092 RESID 133 (L): 0.018 0.009 ----- 1.053 -0.353 -0.425 RESID 134 (W): 3.113 0.474 ----- -0.408 -0.101 0.862 RESID 135 (K): -9.591 0.290 ----- 0.980 1.476 0.370 RESID 136 (K): -5.881 0.186 ----- -1.042 0.679 0.697 RESID 137 (G): 5.862 ----- ----- 0.204 ----- 0.118 RESID 138 (K): 6.725 -0.003 ----- 1.009 -0.509 0.790 RESID 139 (E): 1.548 -0.283 ----- 1.700 -0.083 0.457 RESID 140 (E): -1.559 0.247 ----- -0.127 0.406 0.163 RESID 141 (L): 4.027 -0.425 ----- 1.835 -0.170 1.376 RESID 142 (G): 19.775 ----- ----- -0.545 ----- -1.518 RESID 143 (N): -3.416 1.288 ----- -1.698 1.432 0.001 RESID 144 (M): -5.113 -0.142 ----- 1.807 0.829 1.029 RESID 145 (R): 4.781 0.239 ----- 0.254 0.768 0.495 RESID 146 (Q): -3.517 1.083 ----- 0.077 0.759 0.039 RESID 147 (L): -5.129 -0.069 ----- -2.134 1.481 -0.012 RESID 148 (D): -2.211 -0.546 ----- 0.207 0.057 -0.107 RESID 149 (L): 3.374 -0.539 ----- 1.204 1.093 0.795 RESID 150 (G): 2.300 ----- ----- -1.036 ----- 1.518 RESID 151 (A): -1.860 -0.398 ----- 3.058 -2.777 0.037 RESID 152 (I): 0.854 -1.021 ----- 0.857 0.861 0.179 RESID 153 (Y): -6.852 -0.400 ----- 1.230 -1.191 -0.853 RESID 154 (D): -4.928 0.043 ----- 2.926 0.899 -0.202 RESID 155 (D): -5.543 -0.540 ----- 1.839 -0.815 0.238 RESID 156 (P): ----- -0.268 ----- 0.900 -0.752 ----- RESID 157 (R): -1.979 0.839 ----- -2.510 3.541 -0.449 RESID 158 (G): 0.951 ----- ----- 0.999 ----- 0.334 RESID 159 (T): -0.620 ----- ----- -0.113 0.581 0.115 RESID 160 (Y): 1.390 0.314 ----- 2.297 2.669 0.266 RESID 161 (T): 0.220 0.358 ----- -0.233 3.549 -0.149 RESID 162 (C): -5.822 -0.320 ----- -6.260 14.083 -0.528 RESID 163 (Q): -1.671 0.505 ----- -0.029 0.551 0.822 RESID 164 (R): 3.511 -0.118 ----- -0.245 2.043 0.172 RESID 165 (D): -1.438 -0.037 ----- 1.567 -1.438 0.512 RESID 166 (E): -6.329 -0.251 ----- -0.023 -0.249 -0.072 RESID 167 (N): -4.417 -0.024 ----- 1.513 3.691 0.038 RESID 168 (V): 6.298 0.078 ----- -0.391 0.935 0.322 RESID 169 (N): -1.006 0.268 ----- -0.855 1.361 -1.039 RESID 170 (S): -5.560 0.047 ----- 0.367 2.569 -0.359 RESID 171 (T): -3.772 0.939 ----- -0.411 3.209 0.020 RESID 172 (L): 0.158 -0.152 ----- 1.335 5.224 0.400 RESID 173 (H): ----- ----- ----- ----- -4.752 ----- RESID 176 (Y): 14.654 0.290 ----- 1.683 1.958 -0.029 RESID 177 (R): -2.173 -0.055 ----- 0.655 -0.342 0.456 DATA CS_STAT_INFO N RMS: 5.168 ppm Count: 134 Average Difference: 0.636 +/- 5.148 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 157 Average Difference: 0.064 +/- 0.419 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: 1.562 ppm Count: 146 Average Difference: -0.035 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 3.091 ppm Count: 130 Average Difference: -1.039 +/- 2.922 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 134 Average Difference: -0.084 +/- 0.579 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 45.158 0.505 RESID 6 (Q): N 117.952 117.952 119.286 -1.334 RESID 6 (Q): HA 4.199 4.199 4.324 -0.125 RESID 6 (Q): CA 55.767 55.767 55.836 -0.069 RESID 6 (Q): CB 30.183 30.183 29.891 0.292 RESID 6 (Q): H 8.143 8.143 8.326 -0.183 RESID 7 (E): N 120.150 120.150 117.441 2.709 RESID 7 (E): HA 4.090 4.090 3.967 0.122 RESID 7 (E): CA 57.080 57.080 56.897 0.184 RESID 7 (E): CB 30.461 30.461 27.383 3.078 RESID 7 (E): H 8.468 8.468 8.284 0.184 RESID 8 (E): N 117.498 117.498 118.350 -0.852 RESID 8 (E): HA 4.440 4.440 4.278 0.162 RESID 8 (E): CA 55.256 55.256 57.755 -2.499 RESID 8 (E): CB 33.805 33.805 30.381 3.424 RESID 8 (E): H 7.997 7.997 8.534 -0.537 RESID 9 (F): N 121.043 121.043 118.386 2.657 RESID 9 (F): H 8.459 8.459 7.515 0.944 RESID 10 (A): N 120.252 120.252 118.479 1.773 RESID 10 (A): HA 4.602 4.602 4.010 0.592 RESID 10 (A): CA 51.150 51.150 52.261 -1.111 RESID 10 (A): CB 21.300 21.300 17.633 3.667 RESID 10 (A): H 7.566 7.566 8.385 -0.819 RESID 11 (V): N 119.476 119.476 117.535 1.941 RESID 11 (V): HA 4.234 4.234 4.995 -0.761 RESID 11 (V): CA 61.953 61.953 60.747 1.206 RESID 11 (V): CB 35.067 35.067 32.376 2.691 RESID 11 (V): H 8.440 8.440 8.201 0.239 RESID 12 (E): N 126.837 126.837 126.266 0.571 RESID 12 (E): HA 4.548 4.548 4.684 -0.136 RESID 12 (E): CA 55.013 55.013 54.877 0.136 RESID 12 (E): CB 33.523 33.523 32.438 1.085 RESID 12 (E): H 8.787 8.787 9.168 -0.381 RESID 13 (I): N 124.712 124.712 125.271 -0.559 RESID 13 (I): HA 4.508 4.508 4.109 0.399 RESID 13 (I): CA 60.600 60.600 61.593 -0.993 RESID 13 (I): CB 39.900 39.900 39.149 0.751 RESID 13 (I): H 8.753 8.753 8.716 0.037 RESID 14 (S): N 121.782 121.782 120.322 1.460 RESID 14 (S): HA 4.607 4.607 4.762 -0.155 RESID 14 (S): CA 56.398 56.398 57.691 -1.293 RESID 14 (S): CB 63.918 63.918 63.463 0.455 RESID 14 (S): H 8.475 8.475 8.707 -0.232 RESID 15 (G): CA 47.494 47.494 47.082 0.412 RESID 16 (T): N 114.515 114.515 116.607 -2.092 RESID 16 (T): HA 4.197 4.197 4.313 -0.116 RESID 16 (T): CA 61.600 61.600 61.497 0.103 RESID 16 (T): CB 68.800 68.800 69.082 -0.281 RESID 16 (T): H 8.636 8.636 8.020 0.616 RESID 17 (T): N 118.332 118.332 118.668 -0.336 RESID 17 (T): HA 5.004 5.004 4.997 0.007 RESID 17 (T): CA 62.095 62.095 61.676 0.419 RESID 17 (T): CB 70.105 70.105 72.363 -2.258 RESID 17 (T): H 8.353 8.353 7.522 0.831 RESID 18 (V): N 127.794 127.794 127.474 0.320 RESID 18 (V): HA 4.580 4.580 5.044 -0.464 RESID 18 (V): CA 61.299 61.299 59.240 2.058 RESID 18 (V): CB 34.365 34.365 35.425 -1.060 RESID 18 (V): H 8.843 8.843 8.248 0.595 RESID 19 (T): N 121.651 121.651 122.325 -0.674 RESID 19 (T): CA 62.635 62.635 59.271 3.364 RESID 19 (T): CB 69.854 69.854 70.792 -0.938 RESID 19 (T): H 8.953 8.953 9.116 -0.163 RESID 20 (I): N 106.781 106.781 123.288 -16.507 RESID 20 (I): HA 4.063 4.063 4.795 -0.733 RESID 20 (I): CA 60.315 60.315 60.587 -0.272 RESID 20 (I): CB 41.200 41.200 41.371 -0.171 RESID 20 (I): H 9.426 9.426 8.454 0.972 RESID 21 (T): N 121.256 121.256 121.142 0.114 RESID 21 (T): HA 5.160 5.160 4.752 0.408 RESID 21 (T): CA 62.116 62.116 61.860 0.256 RESID 21 (T): CB 70.105 70.105 70.205 -0.100 RESID 21 (T): H 9.245 9.245 8.562 0.683 RESID 22 (C): N 123.311 123.311 126.193 -2.882 RESID 22 (C): HA 2.721 2.721 4.279 -1.558 RESID 22 (C): CA 53.933 53.933 55.100 -1.167 RESID 22 (C): CB 41.093 41.093 27.813 13.280 RESID 22 (C): H 8.930 8.930 8.147 0.783 RESID 23 (P): HA 3.670 3.670 4.340 -0.670 RESID 23 (P): CA 64.466 64.466 63.301 1.165 RESID 23 (P): CB 31.647 31.647 32.317 -0.670 RESID 24 (S): N 107.893 107.893 114.319 -6.426 RESID 24 (S): HA 4.289 4.289 4.068 0.221 RESID 24 (S): CA 58.121 58.121 60.418 -2.297 RESID 24 (S): CB 65.762 65.762 63.310 2.452 RESID 24 (S): H 6.307 6.307 7.505 -1.198 RESID 25 (S): N 113.836 113.836 114.236 -0.400 RESID 25 (S): HA 4.469 4.469 4.461 0.008 RESID 25 (S): CA 57.103 57.103 58.226 -1.123 RESID 25 (S): CB 65.185 65.185 64.317 0.868 RESID 25 (S): H 8.121 8.121 8.042 0.079 RESID 26 (G): N 107.245 107.245 110.062 -2.817 RESID 26 (G): CA 45.276 45.276 45.342 -0.066 RESID 26 (G): H 8.194 8.194 8.586 -0.392 RESID 27 (D): N 116.002 116.002 119.635 -3.633 RESID 27 (D): HA 4.469 4.469 4.679 -0.210 RESID 27 (D): CA 55.223 55.223 54.885 0.338 RESID 27 (D): CB 41.908 41.908 41.805 0.103 RESID 27 (D): H 8.186 8.186 7.908 0.278 RESID 28 (D): N 117.805 117.805 119.257 -1.452 RESID 28 (D): HA 4.505 4.505 4.686 -0.181 RESID 28 (D): CA 53.814 53.814 53.532 0.282 RESID 28 (D): CB 40.890 40.890 40.083 0.807 RESID 28 (D): H 8.319 8.319 8.041 0.278 RESID 29 (I): N 120.506 120.506 121.710 -1.204 RESID 29 (I): HA 4.190 4.190 4.164 0.026 RESID 29 (I): CA 61.156 61.156 61.200 -0.044 RESID 29 (I): CB 38.367 38.367 38.591 -0.224 RESID 29 (I): H 7.913 7.913 8.062 -0.149 RESID 30 (K): N 125.490 125.490 127.280 -1.790 RESID 30 (K): HA 4.766 4.766 4.588 0.178 RESID 30 (K): CA 54.753 54.753 54.583 0.170 RESID 30 (K): CB 35.485 35.485 33.597 1.888 RESID 30 (K): H 8.177 8.177 7.884 0.293 RESID 31 (W): N 121.968 121.968 125.585 -3.617 RESID 31 (W): HA 5.298 5.298 4.655 0.643 RESID 31 (W): CA 57.573 57.573 57.385 0.188 RESID 31 (W): CB 34.076 34.076 30.648 3.428 RESID 31 (W): H 8.752 8.752 8.770 -0.018 RESID 32 (K): N 118.343 118.343 118.902 -0.559 RESID 32 (K): HA 4.223 4.223 4.646 -0.423 RESID 32 (K): CA 54.597 54.597 56.608 -2.011 RESID 32 (K): CB 35.485 35.485 30.507 4.978 RESID 32 (K): H 8.876 8.876 8.714 0.162 RESID 33 (P): HA 4.297 4.297 4.270 0.027 RESID 33 (P): CA 64.292 64.292 65.452 -1.160 RESID 33 (P): CB 35.492 35.492 31.906 3.586 RESID 34 (D): N 119.044 119.044 114.946 4.098 RESID 34 (D): HA 5.342 5.342 4.950 0.392 RESID 34 (D): CA 50.951 50.951 53.014 -2.063 RESID 34 (D): CB 42.122 42.122 42.243 -0.121 RESID 34 (D): H 8.039 8.039 8.273 -0.234 RESID 35 (P): HA 4.334 4.334 4.445 -0.111 RESID 35 (P): CA 65.137 65.137 64.629 0.508 RESID 35 (P): CB 32.892 32.892 32.134 0.758 RESID 36 (A): N 117.764 117.764 121.022 -3.258 RESID 36 (A): HA 4.127 4.127 4.123 0.004 RESID 36 (A): CA 54.475 54.475 54.092 0.383 RESID 36 (A): CB 18.915 18.915 18.883 0.032 RESID 36 (A): H 8.126 8.126 8.029 0.097 RESID 37 (L): N 115.927 115.927 111.556 4.371 RESID 37 (L): HA 3.920 3.920 4.517 -0.597 RESID 37 (L): CA 55.427 55.427 53.001 2.426 RESID 37 (L): CB 38.577 38.577 41.598 -3.021 RESID 37 (L): H 7.576 7.576 7.192 0.384 RESID 38 (G): N 127.283 127.283 107.910 19.373 RESID 38 (G): CA 45.399 45.399 44.128 1.271 RESID 38 (G): H 7.341 7.341 7.436 -0.095 RESID 39 (D): N 122.925 122.925 123.676 -0.751 RESID 39 (D): HA 4.559 4.559 4.667 -0.108 RESID 39 (D): CA 53.733 53.733 53.688 0.046 RESID 39 (D): CB 42.088 42.088 43.486 -1.398 RESID 39 (D): H 9.095 9.095 7.822 1.273 RESID 40 (N): N 122.444 122.444 118.226 4.218 RESID 40 (N): HA 4.325 4.325 4.471 -0.146 RESID 40 (N): CA 56.339 56.339 56.234 0.105 RESID 40 (N): CB 38.437 38.437 38.299 0.138 RESID 40 (N): H 9.267 9.267 8.848 0.419 RESID 41 (N): N 119.328 119.328 115.761 3.567 RESID 41 (N): HA 4.434 4.434 4.781 -0.347 RESID 41 (N): CA 55.053 55.053 52.511 2.542 RESID 41 (N): CB 37.768 37.768 37.546 0.222 RESID 41 (N): H 8.661 8.661 8.609 0.052 RESID 42 (K): N 119.592 119.592 120.325 -0.733 RESID 42 (K): HA 5.586 5.586 5.176 0.410 RESID 42 (K): CA 54.984 54.984 55.850 -0.866 RESID 42 (K): CB 36.822 36.822 36.620 0.202 RESID 42 (K): H 8.195 8.195 7.741 0.454 RESID 43 (Y): N 123.577 123.577 121.285 2.292 RESID 43 (Y): HA 3.775 3.775 4.220 -0.445 RESID 43 (Y): CA 57.373 57.373 55.967 1.406 RESID 43 (Y): CB 40.262 40.262 39.595 0.667 RESID 43 (Y): H 8.661 8.661 8.888 -0.227 RESID 44 (I): N 124.735 124.735 127.863 -3.128 RESID 44 (I): HA 4.559 4.559 4.018 0.541 RESID 44 (I): CA 61.213 61.213 59.821 1.392 RESID 44 (I): CB 40.192 40.192 36.238 3.954 RESID 44 (I): H 7.239 7.239 8.189 -0.950 RESID 45 (I): N 126.245 126.245 128.549 -2.304 RESID 45 (I): HA 3.874 3.874 4.061 -0.187 RESID 45 (I): CA 60.552 60.552 60.711 -0.159 RESID 45 (I): CB 39.520 39.520 38.819 0.701 RESID 45 (I): H 8.984 8.984 8.421 0.563 RESID 46 (Q): N 122.581 122.581 124.795 -2.214 RESID 46 (Q): HA 4.199 4.199 4.671 -0.472 RESID 46 (Q): CA 56.207 56.207 55.021 1.186 RESID 46 (Q): CB 30.136 30.136 30.774 -0.638 RESID 46 (Q): H 8.356 8.356 8.400 -0.044 RESID 47 (N): N 116.902 116.902 120.728 -3.826 RESID 47 (N): HA 4.208 4.208 4.290 -0.082 RESID 47 (N): CA 53.420 53.420 54.184 -0.764 RESID 47 (N): CB 37.945 37.945 37.497 0.448 RESID 47 (N): H 9.115 9.115 8.870 0.245 RESID 48 (H): N 117.711 117.711 113.885 3.826 RESID 48 (H): HA 4.352 4.352 4.591 -0.239 RESID 48 (H): CA 57.673 57.673 54.632 3.041 RESID 48 (H): CB 32.048 32.048 30.839 1.209 RESID 48 (H): H 8.727 8.727 7.715 1.012 RESID 49 (D): N 124.049 124.049 117.609 6.440 RESID 49 (D): HA 4.199 4.199 4.970 -0.771 RESID 49 (D): CA 53.810 53.810 52.782 1.028 RESID 49 (D): CB 41.232 41.232 41.485 -0.253 RESID 49 (D): H 7.339 7.339 8.206 -0.867 RESID 50 (S): N 100.425 100.425 122.263 -21.838 RESID 50 (S): HA 4.100 4.100 4.263 -0.163 RESID 50 (S): CA 54.542 54.542 59.984 -5.442 RESID 50 (S): CB 61.489 61.489 62.696 -1.207 RESID 50 (S): H 5.420 5.420 8.687 -3.267 RESID 51 (S): N 115.785 115.785 117.956 -2.171 RESID 51 (S): HA 4.619 4.619 4.633 -0.014 RESID 51 (S): CA 57.320 57.320 57.292 0.028 RESID 51 (S): CB 63.171 63.171 64.044 -0.873 RESID 51 (S): H 7.543 7.543 7.749 -0.206 RESID 52 (P): HA 4.443 4.443 4.649 -0.206 RESID 52 (P): CA 63.741 63.741 61.890 1.851 RESID 52 (P): CB 32.821 32.821 32.533 0.288 RESID 53 (L): N 120.506 120.506 112.851 7.655 RESID 53 (L): HA 4.525 4.525 4.417 0.108 RESID 53 (L): CA 54.700 54.700 54.511 0.189 RESID 53 (L): CB 46.300 46.300 43.404 2.896 RESID 53 (L): H 8.243 8.243 7.031 1.212 RESID 54 (T): N 116.375 116.375 119.237 -2.862 RESID 54 (T): HA 5.307 5.307 4.538 0.769 RESID 54 (T): CA 61.956 61.956 63.671 -1.715 RESID 54 (T): CB 70.170 70.170 68.783 1.387 RESID 54 (T): H 7.839 7.839 8.461 -0.622 RESID 55 (V): N 123.311 123.311 127.495 -4.184 RESID 55 (V): HA 4.766 4.766 4.510 0.256 RESID 55 (V): CA 59.677 59.677 59.884 -0.207 RESID 55 (V): CB 35.987 35.987 34.569 1.418 RESID 55 (V): H 8.941 8.941 8.565 0.376 RESID 56 (S): N 115.664 115.664 122.802 -7.138 RESID 56 (S): HA 5.811 5.811 5.123 0.688 RESID 56 (S): CA 56.606 56.606 56.842 -0.236 RESID 56 (S): CB 67.712 67.712 64.873 2.839 RESID 56 (S): H 8.748 8.748 8.541 0.207 RESID 57 (C): N 113.093 113.093 117.809 -4.716 RESID 57 (C): HA 4.956 4.956 4.291 0.665 RESID 57 (C): CA 53.136 53.136 58.951 -5.815 RESID 57 (C): CB 48.859 48.859 30.814 18.044 RESID 57 (C): H 8.766 8.766 8.392 0.374 RESID 58 (T): N 115.221 115.221 123.558 -8.337 RESID 58 (T): HA 4.829 4.829 4.855 -0.026 RESID 58 (T): CA 61.394 61.394 61.350 0.044 RESID 58 (T): CB 70.872 70.872 70.650 0.222 RESID 58 (T): H 8.440 8.440 8.028 0.412 RESID 59 (A): N 128.540 128.540 129.781 -1.241 RESID 59 (A): HA 4.442 4.442 4.854 -0.412 RESID 59 (A): CA 50.661 50.661 50.344 0.317 RESID 59 (A): CB 21.230 21.230 19.646 1.584 RESID 59 (A): H 8.489 8.489 8.164 0.325 RESID 60 (G): N 114.199 114.199 114.260 -0.061 RESID 60 (G): CA 47.668 47.668 46.948 0.720 RESID 60 (G): H 9.072 9.072 8.639 0.433 RESID 61 (D): N 122.847 122.847 125.113 -2.266 RESID 61 (D): HA 4.352 4.352 4.837 -0.485 RESID 61 (D): CA 54.605 54.605 53.556 1.050 RESID 61 (D): CB 41.278 41.278 41.131 0.147 RESID 61 (D): H 8.553 8.553 8.331 0.222 RESID 62 (Q): N 117.800 117.800 119.026 -1.226 RESID 62 (Q): HA 4.190 4.190 4.610 -0.420 RESID 62 (Q): CA 55.357 55.357 54.493 0.864 RESID 62 (Q): CB 31.276 31.276 31.939 -0.663 RESID 62 (Q): H 7.703 7.703 7.595 0.108 RESID 63 (E): N 123.165 123.165 121.972 1.193 RESID 63 (E): HA 4.640 4.640 5.090 -0.450 RESID 63 (E): CA 55.465 55.465 55.670 -0.205 RESID 63 (E): CB 32.603 32.603 31.435 1.168 RESID 63 (E): H 8.143 8.143 8.694 -0.551 RESID 64 (H): N 125.182 125.182 124.393 0.789 RESID 64 (H): HA 4.764 4.764 5.049 -0.285 RESID 64 (H): CA 55.277 55.277 55.247 0.030 RESID 64 (H): CB 33.100 33.100 34.081 -0.981 RESID 64 (H): H 8.925 8.925 8.612 0.313 RESID 65 (T): N 120.044 120.044 113.320 6.724 RESID 65 (T): HA 4.996 4.996 5.159 -0.163 RESID 65 (T): CA 63.303 63.303 60.681 2.622 RESID 65 (T): CB 71.145 71.145 71.977 -0.832 RESID 65 (T): H 9.376 9.376 9.182 0.194 RESID 66 (M): N 126.414 126.414 120.786 5.628 RESID 66 (M): HA 5.512 5.512 4.969 0.543 RESID 66 (M): CA 52.610 52.610 54.769 -2.159 RESID 66 (M): CB 36.065 36.065 37.106 -1.041 RESID 66 (M): H 9.422 9.422 9.009 0.413 RESID 67 (Y): N 124.879 124.879 121.809 3.070 RESID 67 (Y): HA 4.807 4.807 5.069 -0.262 RESID 67 (Y): CA 57.601 57.601 57.707 -0.106 RESID 67 (Y): CB 40.700 40.700 40.405 0.295 RESID 67 (Y): H 9.023 9.023 8.112 0.911 RESID 68 (L): N 127.991 127.991 127.803 0.188 RESID 68 (L): HA 4.783 4.783 4.699 0.084 RESID 68 (L): CA 52.795 52.795 54.267 -1.472 RESID 68 (L): CB 44.966 44.966 44.092 0.874 RESID 68 (L): H 8.714 8.714 8.633 0.081 RESID 69 (N): N 125.992 125.992 126.113 -0.121 RESID 69 (N): HA 4.458 4.458 5.366 -0.908 RESID 69 (N): CA 51.307 51.307 52.475 -1.168 RESID 69 (N): CB 37.896 37.896 40.684 -2.788 RESID 69 (N): H 8.369 8.369 8.673 -0.304 RESID 70 (A): N 122.336 122.336 127.045 -4.709 RESID 70 (A): HA 4.712 4.712 4.680 0.032 RESID 70 (A): CA 50.121 50.121 51.753 -1.632 RESID 70 (A): CB 21.166 21.166 22.038 -0.872 RESID 70 (A): H 8.581 8.581 7.952 0.629 RESID 71 (K): N 120.661 120.661 118.323 2.338 RESID 71 (K): HA 4.307 4.307 5.220 -0.913 RESID 71 (K): CA 54.956 54.956 55.045 -0.089 RESID 71 (K): CB 32.867 32.867 35.684 -2.817 RESID 71 (K): H 8.558 8.558 8.412 0.146 RESID 72 (V): N 114.526 114.526 118.292 -3.766 RESID 72 (V): HA 4.379 4.379 4.353 0.026 RESID 72 (V): CA 59.763 59.763 61.517 -1.754 RESID 72 (V): CB 34.225 34.225 32.705 1.520 RESID 72 (V): H 8.384 8.384 8.181 0.203 RESID 73 (G): N 107.198 107.198 112.840 -5.642 RESID 73 (G): CA 45.354 45.354 45.380 -0.026 RESID 73 (G): H 8.036 8.036 8.650 -0.614 RESID 74 (S): N 113.743 113.743 114.277 -0.534 RESID 74 (S): CA 58.043 58.043 55.809 2.234 RESID 74 (S): CB 64.622 64.622 65.031 -0.409 RESID 74 (S): H 8.292 8.292 7.410 0.882 RESID 75 (A): HA 4.145 4.145 3.948 0.197 RESID 75 (A): CA 53.630 53.630 54.081 -0.451 RESID 75 (A): CB 19.565 19.565 17.464 2.101 RESID 76 (D): N 117.216 117.216 121.757 -4.541 RESID 76 (D): HA 4.400 4.400 4.733 -0.333 RESID 76 (D): CA 55.110 55.110 53.943 1.167 RESID 76 (D): CB 41.466 41.466 42.360 -0.894 RESID 76 (D): H 8.189 8.189 8.227 -0.038 RESID 77 (D): HA 4.101 4.101 4.725 -0.624 RESID 77 (D): CA 53.040 53.040 54.260 -1.220 RESID 82 (A): HA 4.073 4.073 4.439 -0.366 RESID 82 (A): CA 53.462 53.462 51.774 1.688 RESID 82 (A): CB 19.492 19.492 20.856 -1.364 RESID 83 (A): N 120.555 120.555 127.359 -6.804 RESID 83 (A): HA 4.922 4.922 4.484 0.438 RESID 83 (A): CA 53.158 53.158 51.266 1.892 RESID 83 (A): H 8.048 8.048 8.353 -0.305 RESID 96 (D): HA 4.101 4.101 4.710 -0.609 RESID 96 (D): CA 56.270 56.270 54.109 2.161 RESID 96 (D): CB 42.369 42.369 41.895 0.474 RESID 97 (G): N 106.760 106.760 110.373 -3.613 RESID 97 (G): CA 45.934 45.934 44.786 1.148 RESID 97 (G): H 8.313 8.313 8.549 -0.236 RESID 98 (S): N 114.252 114.252 113.655 0.597 RESID 98 (S): HA 4.281 4.281 4.205 0.076 RESID 98 (S): CA 59.061 59.061 59.579 -0.518 RESID 98 (S): CB 64.152 64.152 63.532 0.620 RESID 98 (S): H 8.179 8.179 7.587 0.592 RESID 99 (V): N 119.765 119.765 123.014 -3.249 RESID 99 (V): HA 3.993 3.993 4.124 -0.131 RESID 99 (V): CA 62.728 62.728 63.958 -1.230 RESID 99 (V): CB 32.891 32.891 32.696 0.195 RESID 99 (V): H 7.978 7.978 8.650 -0.672 RESID 100 (A): N 126.348 126.348 123.131 3.217 RESID 100 (A): HA 4.119 4.119 4.483 -0.364 RESID 100 (A): CA 52.933 52.933 52.657 0.276 RESID 100 (A): CB 20.172 20.172 19.142 1.030 RESID 100 (A): H 8.244 8.244 7.988 0.256 RESID 101 (K): N 118.495 118.495 120.164 -1.669 RESID 101 (K): HA 4.227 4.227 4.493 -0.266 RESID 101 (K): CA 56.279 56.279 56.055 0.224 RESID 101 (K): CB 33.917 33.917 33.120 0.797 RESID 101 (K): H 8.105 8.105 8.506 -0.401 RESID 102 (L): N 123.225 123.225 121.421 1.804 RESID 102 (L): HA 4.240 4.240 4.274 -0.034 RESID 102 (L): CA 55.200 55.200 54.470 0.730 RESID 102 (L): CB 43.033 43.033 40.457 2.576 RESID 102 (L): H 8.308 8.308 8.081 0.227 RESID 103 (G): N 108.552 108.552 108.920 -0.368 RESID 103 (G): CA 45.287 45.287 45.571 -0.284 RESID 103 (G): H 8.286 8.286 7.745 0.541 RESID 104 (V): N 118.898 118.898 118.236 0.662 RESID 104 (V): HA 4.386 4.386 3.731 0.655 RESID 104 (V): CA 62.978 62.978 65.065 -2.087 RESID 104 (V): CB 32.901 32.901 31.183 1.718 RESID 104 (V): H 7.845 7.845 7.856 -0.011 RESID 105 (H): HA 4.697 4.697 4.815 -0.118 RESID 105 (H): CA 55.848 55.848 55.223 0.625 RESID 105 (H): CB 32.961 32.961 30.280 2.681 RESID 106 (G): N 108.707 108.707 109.949 -1.242 RESID 106 (G): CA 45.687 45.687 45.133 0.554 RESID 106 (G): H 8.318 8.318 7.812 0.506 RESID 107 (L): N 121.670 121.670 120.945 0.725 RESID 107 (L): HA 4.402 4.402 4.853 -0.451 RESID 107 (L): CA 55.497 55.497 54.599 0.899 RESID 107 (L): CB 43.632 43.632 43.972 -0.340 RESID 107 (L): H 8.191 8.191 7.905 0.286 RESID 108 (S): N 118.838 118.838 120.098 -1.260 RESID 108 (S): HA 4.704 4.704 4.753 -0.049 RESID 108 (S): CA 57.430 57.430 58.000 -0.570 RESID 108 (S): CB 65.954 65.954 65.889 0.065 RESID 108 (S): H 8.523 8.523 8.224 0.299 RESID 109 (M): N 123.671 123.671 123.794 -0.123 RESID 109 (M): HA 5.118 5.118 4.886 0.232 RESID 109 (M): CA 55.146 55.146 56.480 -1.334 RESID 109 (M): CB 35.799 35.799 34.624 1.175 RESID 109 (M): H 8.351 8.351 8.337 0.014 RESID 110 (S): N 118.211 118.211 116.741 1.470 RESID 110 (S): HA 4.668 4.668 5.049 -0.381 RESID 110 (S): CA 57.103 57.103 56.720 0.383 RESID 110 (S): CB 66.659 66.659 66.193 0.466 RESID 110 (S): H 9.061 9.061 7.852 1.209 RESID 111 (V): N 119.042 119.042 116.682 2.360 RESID 111 (V): HA 4.290 4.290 4.361 -0.071 RESID 111 (V): CA 61.166 61.166 60.679 0.487 RESID 111 (V): CB 33.733 33.733 32.952 0.781 RESID 111 (V): H 7.923 7.923 8.072 -0.149 RESID 112 (K): N 126.477 126.477 125.572 0.905 RESID 112 (K): HA 4.506 4.506 4.579 -0.073 RESID 112 (K): CA 54.832 54.832 54.325 0.507 RESID 112 (K): CB 35.955 35.955 35.675 0.280 RESID 112 (K): H 9.181 9.181 8.785 0.396 RESID 113 (E): N 121.962 121.962 121.914 0.048 RESID 113 (E): HA 5.236 5.236 4.932 0.304 RESID 113 (E): CA 54.795 54.795 55.222 -0.427 RESID 113 (E): CB 30.714 30.714 32.428 -1.714 RESID 113 (E): H 8.410 8.410 8.509 -0.099 RESID 114 (V): N 122.453 122.453 121.091 1.362 RESID 114 (V): HA 4.160 4.160 4.449 -0.289 RESID 114 (V): CA 61.646 61.646 60.163 1.482 RESID 114 (V): CB 35.564 35.564 35.217 0.347 RESID 114 (V): H 8.744 8.744 8.839 -0.095 RESID 115 (S): HA 3.884 3.884 4.253 -0.369 RESID 115 (S): CA 58.726 58.726 60.352 -1.626 RESID 115 (S): CB 62.588 62.588 62.551 0.037 RESID 116 (G): N 126.353 126.353 112.812 13.541 RESID 116 (G): CA 45.766 45.766 46.114 -0.347 RESID 116 (G): H 8.744 8.744 8.114 0.630 RESID 117 (K): N 120.735 120.735 118.917 1.818 RESID 117 (K): HA 4.600 4.600 4.693 -0.093 RESID 117 (K): CA 55.273 55.273 54.926 0.347 RESID 117 (K): CB 36.333 36.333 36.886 -0.553 RESID 117 (K): H 7.934 7.934 8.225 -0.291 RESID 118 (V): N 117.642 117.642 116.780 0.862 RESID 118 (V): HA 4.157 4.157 4.869 -0.712 RESID 118 (V): CA 61.745 61.745 61.130 0.615 RESID 118 (V): CB 33.627 33.627 33.261 0.365 RESID 118 (V): H 7.619 7.619 7.680 -0.061 RESID 119 (F): N 121.052 121.052 125.062 -4.010 RESID 119 (F): HA 5.213 5.213 5.311 -0.098 RESID 119 (F): CA 55.468 55.468 55.789 -0.321 RESID 119 (F): CB 42.987 42.987 41.514 1.473 RESID 119 (F): H 8.860 8.860 8.810 0.050 RESID 120 (L): N 117.758 117.758 117.682 0.076 RESID 120 (L): HA 5.102 5.102 4.791 0.311 RESID 120 (L): CA 52.993 52.993 54.074 -1.081 RESID 120 (L): CB 44.439 44.439 46.867 -2.428 RESID 120 (L): H 8.576 8.576 8.931 -0.355 RESID 121 (Q): N 116.064 116.064 117.231 -1.167 RESID 121 (Q): HA 4.289 4.289 4.189 0.100 RESID 121 (Q): CA 54.980 54.980 53.354 1.626 RESID 121 (Q): CB 33.042 33.042 32.085 0.957 RESID 121 (Q): H 8.481 8.481 8.083 0.398 RESID 122 (C): N 120.052 120.052 117.150 2.902 RESID 122 (C): HA 5.240 5.240 4.808 0.432 RESID 122 (C): CA 54.865 54.865 57.048 -2.183 RESID 122 (C): CB 44.500 44.500 30.983 13.517 RESID 122 (C): H 9.203 9.203 7.766 1.437 RESID 123 (Q): N 115.174 115.174 121.035 -5.861 RESID 123 (Q): HA 4.421 4.421 4.670 -0.249 RESID 123 (Q): CA 55.682 55.682 55.304 0.378 RESID 123 (Q): CB 32.613 32.613 30.039 2.574 RESID 123 (Q): H 8.106 8.106 8.530 -0.424 RESID 124 (E): N 120.534 120.534 122.049 -1.515 RESID 124 (E): HA 4.148 4.148 4.485 -0.337 RESID 124 (E): CA 55.960 55.960 54.845 1.115 RESID 124 (E): CB 32.752 32.752 31.245 1.507 RESID 124 (E): H 8.578 8.578 8.725 -0.147 RESID 132 (Y): N 122.981 122.981 116.924 6.057 RESID 132 (Y): HA 4.392 4.392 4.684 -0.292 RESID 132 (Y): CA 55.015 55.015 58.021 -3.006 RESID 132 (Y): H 8.286 8.286 7.915 0.371 RESID 133 (L): N 122.894 122.894 120.919 1.975 RESID 133 (L): HA 4.608 4.608 4.591 0.017 RESID 133 (L): CA 55.155 55.155 53.831 1.324 RESID 133 (L): CB 43.071 43.071 43.459 -0.388 RESID 133 (L): H 8.102 8.102 8.543 -0.441 RESID 134 (W): N 125.713 125.713 123.265 2.448 RESID 134 (W): HA 5.518 5.518 5.122 0.396 RESID 134 (W): CA 56.406 56.406 56.756 -0.350 RESID 134 (W): CB 32.329 32.329 32.617 -0.288 RESID 134 (W): H 8.763 8.763 8.388 0.375 RESID 135 (K): N 118.492 118.492 128.525 -10.033 RESID 135 (K): HA 5.229 5.229 4.917 0.312 RESID 135 (K): CA 55.041 55.041 53.960 1.081 RESID 135 (K): CB 38.016 38.016 36.544 1.472 RESID 135 (K): H 9.321 9.321 9.019 0.302 RESID 136 (K): N 121.232 121.232 127.373 -6.141 RESID 136 (K): HA 4.691 4.691 4.564 0.127 RESID 136 (K): CA 55.145 55.145 56.129 -0.984 RESID 136 (K): CB 35.015 35.015 34.357 0.658 RESID 136 (K): H 8.509 8.509 7.763 0.746 RESID 137 (G): N 116.933 116.933 112.247 4.686 RESID 137 (G): CA 47.469 47.469 47.206 0.263 RESID 137 (G): H 8.641 8.641 8.584 0.057 RESID 138 (K): N 124.712 124.712 118.139 6.573 RESID 138 (K): HA 4.426 4.426 4.422 0.004 RESID 138 (K): CA 57.174 57.174 56.267 0.908 RESID 138 (K): CB 33.087 33.087 33.707 -0.620 RESID 138 (K): H 8.963 8.963 8.163 0.800 RESID 139 (E): N 120.229 120.229 118.263 1.966 RESID 139 (E): HA 4.173 4.173 4.420 -0.247 RESID 139 (E): CA 56.264 56.264 54.490 1.774 RESID 139 (E): CB 31.206 31.206 31.229 -0.023 RESID 139 (E): H 8.011 8.011 7.607 0.404 RESID 140 (E): N 123.311 123.311 125.370 -2.059 RESID 140 (E): HA 4.218 4.218 3.952 0.266 RESID 140 (E): CA 57.686 57.686 57.435 0.251 RESID 140 (E): CB 30.504 30.504 30.130 0.374 RESID 140 (E): H 8.811 8.811 8.514 0.297 RESID 141 (L): N 121.782 121.782 117.861 3.921 RESID 141 (L): HA 4.452 4.452 4.840 -0.388 RESID 141 (L): CA 55.216 55.216 53.581 1.635 RESID 141 (L): CB 43.211 43.211 43.869 -0.658 RESID 141 (L): H 9.291 9.291 8.244 1.047 RESID 142 (G): N 125.924 125.924 106.353 19.571 RESID 142 (G): CA 44.571 44.571 44.852 -0.281 RESID 142 (G): H 7.060 7.060 8.365 -1.305 RESID 143 (N): N 117.181 117.181 120.141 -2.960 RESID 143 (N): HA 5.902 5.902 4.690 1.212 RESID 143 (N): CA 52.908 52.908 54.016 -1.108 RESID 143 (N): CB 40.333 40.333 38.507 1.826 RESID 143 (N): H 8.472 8.472 8.377 0.095 RESID 144 (M): N 117.970 117.970 121.046 -3.076 RESID 144 (M): HA 4.747 4.747 4.909 -0.162 RESID 144 (M): CA 56.085 56.085 54.242 1.843 RESID 144 (M): CB 36.425 36.425 36.150 0.275 RESID 144 (M): H 9.270 9.270 7.904 1.366 RESID 145 (R): N 125.032 125.032 121.797 3.235 RESID 145 (R): HA 4.275 4.275 4.166 0.109 RESID 145 (R): CA 58.881 58.881 58.738 0.143 RESID 145 (R): CB 31.307 31.307 30.571 0.736 RESID 145 (R): H 9.085 9.085 8.747 0.338 RESID 146 (Q): N 112.668 112.668 116.447 -3.779 RESID 146 (Q): HA 4.904 4.904 4.457 0.447 RESID 146 (Q): CA 54.355 54.355 54.608 -0.253 RESID 146 (Q): CB 31.933 31.933 31.344 0.589 RESID 146 (Q): H 7.599 7.599 7.735 -0.136 RESID 147 (L): N 122.152 122.152 127.107 -4.955 RESID 147 (L): HA 4.023 4.023 4.175 -0.152 RESID 147 (L): CA 53.221 53.221 55.242 -2.021 RESID 147 (L): CB 43.702 43.702 42.345 1.357 RESID 147 (L): H 8.130 8.130 8.243 -0.113 RESID 148 (D): N 124.520 124.520 127.011 -2.491 RESID 148 (D): HA 3.921 3.921 4.558 -0.637 RESID 148 (D): CA 53.321 53.321 53.105 0.216 RESID 148 (D): CB 41.456 41.456 41.167 0.289 RESID 148 (D): H 8.008 8.008 8.227 -0.219 RESID 149 (L): N 124.941 124.941 121.900 3.041 RESID 149 (L): HA 3.913 3.913 4.561 -0.648 RESID 149 (L): CA 54.188 54.188 53.277 0.911 RESID 149 (L): CB 42.298 42.298 41.181 1.117 RESID 149 (L): H 8.790 8.790 8.137 0.653 RESID 150 (G): N 108.901 108.901 106.358 2.543 RESID 150 (G): CA 44.530 44.530 45.517 -0.987 RESID 150 (G): H 8.744 8.744 7.143 1.601 RESID 151 (A): N 118.338 118.338 120.237 -1.899 RESID 151 (A): HA 4.234 4.234 4.613 -0.379 RESID 151 (A): CA 52.370 52.370 49.364 3.006 RESID 151 (A): CB 19.150 19.150 22.001 -2.851 RESID 151 (A): H 8.167 8.167 8.078 0.089 RESID 152 (I): N 121.825 121.825 120.481 1.344 RESID 152 (I): HA 2.910 2.910 3.986 -1.076 RESID 152 (I): CA 65.565 65.565 64.751 0.814 RESID 152 (I): CB 39.588 39.588 38.842 0.747 RESID 152 (I): H 8.269 8.269 8.042 0.227 RESID 153 (Y): N 109.544 109.544 117.760 -8.216 RESID 153 (Y): HA 4.119 4.119 4.499 -0.380 RESID 153 (Y): CA 59.598 59.598 58.473 1.125 RESID 153 (Y): CB 37.358 37.358 38.263 -0.905 RESID 153 (Y): H 6.757 6.757 7.708 -0.951 RESID 154 (D): N 117.255 117.255 121.682 -4.427 RESID 154 (D): HA 4.704 4.704 4.658 0.046 RESID 154 (D): CA 54.897 54.897 51.812 3.085 RESID 154 (D): CB 40.733 40.733 39.810 0.923 RESID 154 (D): H 7.092 7.092 7.245 -0.152 RESID 155 (D): N 115.759 115.759 120.965 -5.206 RESID 155 (D): HA 4.233 4.233 4.694 -0.461 RESID 155 (D): CA 55.500 55.500 53.731 1.769 RESID 155 (D): CB 39.467 39.467 40.291 -0.824 RESID 155 (D): H 7.855 7.855 7.616 0.239 RESID 156 (P): HA 4.151 4.151 4.409 -0.258 RESID 156 (P): CA 64.485 64.485 63.373 1.112 RESID 156 (P): CB 31.692 31.692 32.433 -0.741 RESID 157 (R): N 115.980 115.980 118.851 -2.871 RESID 157 (R): HA 5.141 5.141 4.032 1.109 RESID 157 (R): CA 54.793 54.793 58.176 -3.383 RESID 157 (R): CB 34.607 34.607 30.884 3.723 RESID 157 (R): H 7.888 7.888 8.789 -0.901 RESID 158 (G): N 106.901 106.901 104.662 2.239 RESID 158 (G): CA 45.611 45.611 44.183 1.428 RESID 158 (G): H 8.344 8.344 7.122 1.222 RESID 159 (T): N 116.699 116.699 117.570 -0.871 RESID 159 (T): CA 63.319 63.319 61.351 1.968 RESID 159 (T): CB 69.870 69.870 69.368 0.502 RESID 159 (T): H 8.228 8.228 8.018 0.210 RESID 160 (Y): N 123.979 123.979 127.419 -3.440 RESID 160 (Y): HA 5.354 5.354 4.851 0.503 RESID 160 (Y): CA 57.629 57.629 55.145 2.484 RESID 160 (Y): CB 43.854 43.854 41.877 1.977 RESID 160 (Y): H 8.782 8.782 8.697 0.085 RESID 161 (T): N 115.752 115.752 115.713 0.039 RESID 161 (T): HA 5.509 5.509 4.995 0.514 RESID 161 (T): CA 61.354 61.354 62.318 -0.964 RESID 161 (T): CB 73.921 73.921 70.373 3.548 RESID 161 (T): H 9.096 9.096 8.921 0.175 RESID 162 (C): N 119.476 119.476 127.362 -7.886 RESID 162 (C): HA 4.533 4.533 4.880 -0.347 RESID 162 (C): CA 52.737 52.737 58.355 -5.618 RESID 162 (C): CB 43.843 43.843 28.465 15.378 RESID 162 (C): H 8.580 8.580 8.688 -0.108 RESID 163 (Q): N 120.977 120.977 122.174 -1.197 RESID 163 (Q): HA 4.948 4.948 4.500 0.448 RESID 163 (Q): CA 55.216 55.216 55.342 -0.126 RESID 163 (Q): CB 33.242 33.242 32.557 0.685 RESID 163 (Q): H 9.218 9.218 8.562 0.656 RESID 164 (R): N 123.963 123.963 120.852 3.111 RESID 164 (R): HA 4.218 4.218 4.450 -0.232 RESID 164 (R): CA 57.103 57.103 56.125 0.978 RESID 164 (R): CB 32.737 32.737 28.963 3.773 RESID 164 (R): H 8.546 8.546 8.730 -0.184 RESID 165 (D): N 115.195 115.195 120.976 -5.781 RESID 165 (D): HA 4.669 4.669 4.714 -0.045 RESID 165 (D): CA 53.932 53.932 52.410 1.522 RESID 165 (D): CB 41.643 41.643 43.315 -1.672 RESID 165 (D): H 8.040 8.040 7.636 0.404 RESID 166 (E): N 113.922 113.922 118.850 -4.928 RESID 166 (E): HA 3.749 3.749 4.077 -0.328 RESID 166 (E): CA 59.194 59.194 57.797 1.397 RESID 166 (E): CB 29.486 29.486 29.988 -0.501 RESID 166 (E): H 8.745 8.745 8.693 0.052 RESID 167 (N): N 113.556 113.556 115.163 -1.607 RESID 167 (N): HA 4.600 4.600 4.885 -0.285 RESID 167 (N): CA 54.283 54.283 52.249 2.034 RESID 167 (N): CB 40.577 40.577 38.636 1.941 RESID 167 (N): H 8.540 8.540 7.766 0.774 RESID 168 (V): N 120.903 120.903 117.350 3.553 RESID 168 (V): HA 3.942 3.942 3.688 0.254 RESID 168 (V): CA 63.171 63.171 63.802 -0.631 RESID 168 (V): CB 32.901 32.901 31.768 1.133 RESID 168 (V): H 7.818 7.818 7.452 0.366 RESID 169 (N): N 120.789 120.789 121.556 -0.767 RESID 169 (N): HA 4.963 4.963 4.782 0.181 RESID 169 (N): CA 52.727 52.727 53.426 -0.699 RESID 169 (N): CB 42.240 42.240 40.547 1.693 RESID 169 (N): H 8.104 8.104 9.619 -1.515 RESID 170 (S): N 111.999 111.999 117.777 -5.778 RESID 170 (S): HA 4.505 4.505 4.453 0.052 RESID 170 (S): CA 59.066 59.066 59.497 -0.431 RESID 170 (S): CB 65.677 65.677 63.213 2.464 RESID 170 (S): H 8.104 8.104 7.729 0.375 RESID 171 (T): N 121.052 121.052 123.682 -2.630 RESID 171 (T): HA 5.430 5.430 4.559 0.871 RESID 171 (T): CA 62.194 62.194 62.372 -0.178 RESID 171 (T): CB 72.220 72.220 68.821 3.399 RESID 171 (T): H 8.397 8.397 8.159 0.238 RESID 172 (L): N 130.063 130.063 129.314 0.749 RESID 172 (L): HA 4.718 4.718 4.601 0.117 RESID 172 (L): CA 54.832 54.832 53.429 1.403 RESID 172 (L): CB 48.599 48.599 42.763 5.836 RESID 172 (L): H 9.515 9.515 9.013 0.502 RESID 173 (H): CB 27.207 27.207 32.569 -5.362 RESID 176 (Y): N 130.457 130.457 119.963 10.494 RESID 176 (Y): HA 4.886 4.886 5.062 -0.176 RESID 176 (Y): CA 57.628 57.628 55.873 1.755 RESID 176 (Y): CB 40.201 40.201 41.078 -0.877 RESID 176 (Y): H 7.851 7.851 8.039 -0.188 RESID 177 (R): N 123.397 123.397 121.862 1.535 RESID 177 (R): HA 4.211 4.211 4.440 -0.229 RESID 177 (R): CA 55.855 55.855 55.496 0.359 RESID 177 (R): CB 31.076 31.076 31.094 -0.018 RESID 177 (R): H 8.591 8.591 8.506 0.085 N HA C CA CB H RESID 6 (Q): -1.334 -0.125 ----- -0.069 0.292 -0.183 RESID 7 (E): 2.709 0.122 ----- 0.184 3.078 0.184 RESID 8 (E): -0.852 0.162 ----- -2.499 3.424 -0.537 RESID 9 (F): 2.657 ----- ----- ----- ----- 0.944 RESID 10 (A): 1.773 0.592 ----- -1.111 3.667 -0.819 RESID 11 (V): 1.941 -0.761 ----- 1.206 2.691 0.239 RESID 12 (E): 0.571 -0.136 ----- 0.136 1.085 -0.381 RESID 13 (I): -0.559 0.399 ----- -0.993 0.751 0.037 RESID 14 (S): 1.460 -0.155 ----- -1.293 0.455 -0.232 RESID 15 (G): ----- ----- ----- 0.412 ----- ----- RESID 16 (T): -2.092 -0.116 ----- 0.103 -0.281 0.616 RESID 17 (T): -0.336 0.007 ----- 0.419 -2.258 0.831 RESID 18 (V): 0.320 -0.464 ----- 2.058 -1.060 0.595 RESID 19 (T): -0.674 ----- ----- 3.364 -0.938 -0.163 RESID 20 (I): -16.507 -0.733 ----- -0.272 -0.171 0.972 RESID 21 (T): 0.114 0.408 ----- 0.256 -0.100 0.683 RESID 22 (C): -2.882 -1.558 ----- -1.167 13.280 0.783 RESID 23 (P): ----- -0.670 ----- 1.165 -0.670 ----- RESID 24 (S): -6.426 0.221 ----- -2.297 2.452 -1.198 RESID 25 (S): -0.400 0.008 ----- -1.123 0.868 0.079 RESID 26 (G): -2.817 ----- ----- -0.066 ----- -0.392 RESID 27 (D): -3.633 -0.210 ----- 0.338 0.103 0.278 RESID 28 (D): -1.452 -0.181 ----- 0.282 0.807 0.278 RESID 29 (I): -1.204 0.026 ----- -0.044 -0.224 -0.149 RESID 30 (K): -1.790 0.178 ----- 0.170 1.888 0.293 RESID 31 (W): -3.617 0.643 ----- 0.188 3.428 -0.018 RESID 32 (K): -0.559 -0.423 ----- -2.011 4.978 0.162 RESID 33 (P): ----- 0.027 ----- -1.160 3.586 ----- RESID 34 (D): 4.098 0.392 ----- -2.063 -0.121 -0.234 RESID 35 (P): ----- -0.111 ----- 0.508 0.758 ----- RESID 36 (A): -3.258 0.004 ----- 0.383 0.032 0.097 RESID 37 (L): 4.371 -0.597 ----- 2.426 -3.021 0.384 RESID 38 (G): 19.373 ----- ----- 1.271 ----- -0.095 RESID 39 (D): -0.751 -0.108 ----- 0.046 -1.398 1.273 RESID 40 (N): 4.218 -0.146 ----- 0.105 0.138 0.419 RESID 41 (N): 3.567 -0.347 ----- 2.542 0.222 0.052 RESID 42 (K): -0.733 0.410 ----- -0.866 0.202 0.454 RESID 43 (Y): 2.292 -0.445 ----- 1.406 0.667 -0.227 RESID 44 (I): -3.128 0.541 ----- 1.392 3.954 -0.950 RESID 45 (I): -2.304 -0.187 ----- -0.159 0.701 0.563 RESID 46 (Q): -2.214 -0.472 ----- 1.186 -0.638 -0.044 RESID 47 (N): -3.826 -0.082 ----- -0.764 0.448 0.245 RESID 48 (H): 3.826 -0.239 ----- 3.041 1.209 1.012 RESID 49 (D): 6.440 -0.771 ----- 1.028 -0.253 -0.867 RESID 50 (S): -21.838 -0.163 ----- -5.442 -1.207 -3.267 RESID 51 (S): -2.171 -0.014 ----- 0.028 -0.873 -0.206 RESID 52 (P): ----- -0.206 ----- 1.851 0.288 ----- RESID 53 (L): 7.655 0.108 ----- 0.189 2.896 1.212 RESID 54 (T): -2.862 0.769 ----- -1.715 1.387 -0.622 RESID 55 (V): -4.184 0.256 ----- -0.207 1.418 0.376 RESID 56 (S): -7.138 0.688 ----- -0.236 2.839 0.207 RESID 57 (C): -4.716 0.665 ----- -5.815 18.044 0.374 RESID 58 (T): -8.337 -0.026 ----- 0.044 0.222 0.412 RESID 59 (A): -1.241 -0.412 ----- 0.317 1.584 0.325 RESID 60 (G): -0.061 ----- ----- 0.720 ----- 0.433 RESID 61 (D): -2.266 -0.485 ----- 1.050 0.147 0.222 RESID 62 (Q): -1.226 -0.420 ----- 0.864 -0.663 0.108 RESID 63 (E): 1.193 -0.450 ----- -0.205 1.168 -0.551 RESID 64 (H): 0.789 -0.285 ----- 0.030 -0.981 0.313 RESID 65 (T): 6.724 -0.163 ----- 2.622 -0.832 0.194 RESID 66 (M): 5.628 0.543 ----- -2.159 -1.041 0.413 RESID 67 (Y): 3.070 -0.262 ----- -0.106 0.295 0.911 RESID 68 (L): 0.188 0.084 ----- -1.472 0.874 0.081 RESID 69 (N): -0.121 -0.908 ----- -1.168 -2.788 -0.304 RESID 70 (A): -4.709 0.032 ----- -1.632 -0.872 0.629 RESID 71 (K): 2.338 -0.913 ----- -0.089 -2.817 0.146 RESID 72 (V): -3.766 0.026 ----- -1.754 1.520 0.203 RESID 73 (G): -5.642 ----- ----- -0.026 ----- -0.614 RESID 74 (S): -0.534 ----- ----- 2.234 -0.409 0.882 RESID 75 (A): ----- 0.197 ----- -0.451 2.101 ----- RESID 76 (D): -4.541 -0.333 ----- 1.167 -0.894 -0.038 RESID 77 (D): ----- -0.624 ----- -1.220 ----- ----- RESID 82 (A): ----- -0.366 ----- 1.688 -1.364 ----- RESID 83 (A): -6.804 0.438 ----- 1.892 ----- -0.305 RESID 96 (D): ----- -0.609 ----- 2.161 0.474 ----- RESID 97 (G): -3.613 ----- ----- 1.148 ----- -0.236 RESID 98 (S): 0.597 0.076 ----- -0.518 0.620 0.592 RESID 99 (V): -3.249 -0.131 ----- -1.230 0.195 -0.672 RESID 100 (A): 3.217 -0.364 ----- 0.276 1.030 0.256 RESID 101 (K): -1.669 -0.266 ----- 0.224 0.797 -0.401 RESID 102 (L): 1.804 -0.034 ----- 0.730 2.576 0.227 RESID 103 (G): -0.368 ----- ----- -0.284 ----- 0.541 RESID 104 (V): 0.662 0.655 ----- -2.087 1.718 -0.011 RESID 105 (H): ----- -0.118 ----- 0.625 2.681 ----- RESID 106 (G): -1.242 ----- ----- 0.554 ----- 0.506 RESID 107 (L): 0.725 -0.451 ----- 0.899 -0.340 0.286 RESID 108 (S): -1.260 -0.049 ----- -0.570 0.065 0.299 RESID 109 (M): -0.123 0.232 ----- -1.334 1.175 0.014 RESID 110 (S): 1.470 -0.381 ----- 0.383 0.466 1.209 RESID 111 (V): 2.360 -0.071 ----- 0.487 0.781 -0.149 RESID 112 (K): 0.905 -0.073 ----- 0.507 0.280 0.396 RESID 113 (E): 0.048 0.304 ----- -0.427 -1.714 -0.099 RESID 114 (V): 1.362 -0.289 ----- 1.482 0.347 -0.095 RESID 115 (S): ----- -0.369 ----- -1.626 0.037 ----- RESID 116 (G): 13.541 ----- ----- -0.347 ----- 0.630 RESID 117 (K): 1.818 -0.093 ----- 0.347 -0.553 -0.291 RESID 118 (V): 0.862 -0.712 ----- 0.615 0.365 -0.061 RESID 119 (F): -4.010 -0.098 ----- -0.321 1.473 0.050 RESID 120 (L): 0.076 0.311 ----- -1.081 -2.428 -0.355 RESID 121 (Q): -1.167 0.100 ----- 1.626 0.957 0.398 RESID 122 (C): 2.902 0.432 ----- -2.183 13.517 1.437 RESID 123 (Q): -5.861 -0.249 ----- 0.378 2.574 -0.424 RESID 124 (E): -1.515 -0.337 ----- 1.115 1.507 -0.147 RESID 132 (Y): 6.057 -0.292 ----- -3.006 ----- 0.371 RESID 133 (L): 1.975 0.017 ----- 1.324 -0.388 -0.441 RESID 134 (W): 2.448 0.396 ----- -0.350 -0.288 0.375 RESID 135 (K): -10.033 0.312 ----- 1.081 1.472 0.302 RESID 136 (K): -6.141 0.127 ----- -0.984 0.658 0.746 RESID 137 (G): 4.686 ----- ----- 0.263 ----- 0.057 RESID 138 (K): 6.573 0.004 ----- 0.908 -0.620 0.800 RESID 139 (E): 1.966 -0.247 ----- 1.774 -0.023 0.404 RESID 140 (E): -2.059 0.266 ----- 0.251 0.374 0.297 RESID 141 (L): 3.921 -0.388 ----- 1.635 -0.658 1.047 RESID 142 (G): 19.571 ----- ----- -0.281 ----- -1.305 RESID 143 (N): -2.960 1.212 ----- -1.108 1.826 0.095 RESID 144 (M): -3.076 -0.162 ----- 1.843 0.275 1.366 RESID 145 (R): 3.235 0.109 ----- 0.143 0.736 0.338 RESID 146 (Q): -3.779 0.447 ----- -0.253 0.589 -0.136 RESID 147 (L): -4.955 -0.152 ----- -2.021 1.357 -0.113 RESID 148 (D): -2.491 -0.637 ----- 0.216 0.289 -0.219 RESID 149 (L): 3.041 -0.648 ----- 0.911 1.117 0.653 RESID 150 (G): 2.543 ----- ----- -0.987 ----- 1.601 RESID 151 (A): -1.899 -0.379 ----- 3.006 -2.851 0.089 RESID 152 (I): 1.344 -1.076 ----- 0.814 0.747 0.227 RESID 153 (Y): -8.216 -0.380 ----- 1.125 -0.905 -0.951 RESID 154 (D): -4.427 0.046 ----- 3.085 0.923 -0.152 RESID 155 (D): -5.206 -0.461 ----- 1.769 -0.824 0.239 RESID 156 (P): ----- -0.258 ----- 1.112 -0.741 ----- RESID 157 (R): -2.871 1.109 ----- -3.383 3.723 -0.901 RESID 158 (G): 2.239 ----- ----- 1.428 ----- 1.222 RESID 159 (T): -0.871 ----- ----- 1.968 0.502 0.210 RESID 160 (Y): -3.440 0.503 ----- 2.484 1.977 0.085 RESID 161 (T): 0.039 0.514 ----- -0.964 3.548 0.175 RESID 162 (C): -7.886 -0.347 ----- -5.618 15.378 -0.108 RESID 163 (Q): -1.197 0.448 ----- -0.126 0.685 0.656 RESID 164 (R): 3.111 -0.232 ----- 0.978 3.773 -0.184 RESID 165 (D): -5.781 -0.045 ----- 1.522 -1.672 0.404 RESID 166 (E): -4.928 -0.328 ----- 1.397 -0.501 0.052 RESID 167 (N): -1.607 -0.285 ----- 2.034 1.941 0.774 RESID 168 (V): 3.553 0.254 ----- -0.631 1.133 0.366 RESID 169 (N): -0.767 0.181 ----- -0.699 1.693 -1.515 RESID 170 (S): -5.778 0.052 ----- -0.431 2.464 0.375 RESID 171 (T): -2.630 0.871 ----- -0.178 3.399 0.238 RESID 172 (L): 0.749 0.117 ----- 1.403 5.836 0.502 RESID 173 (H): ----- ----- ----- ----- -5.362 ----- RESID 176 (Y): 10.494 -0.176 ----- 1.755 -0.877 -0.188 RESID 177 (R): 1.535 -0.229 ----- 0.359 -0.018 0.085 DATA CS_STAT_INFO N RMS: 5.028 ppm Count: 134 Average Difference: 0.476 +/- 5.024 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 157 Average Difference: 0.061 +/- 0.411 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: 1.540 ppm Count: 146 Average Difference: -0.111 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 3.191 ppm Count: 130 Average Difference: -1.026 +/- 3.033 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 134 Average Difference: -0.137 +/- 0.619 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 45.954 -0.291 RESID 6 (Q): N 117.952 117.952 118.648 -0.696 RESID 6 (Q): HA 4.199 4.199 4.294 -0.095 RESID 6 (Q): CA 55.767 55.767 56.103 -0.336 RESID 6 (Q): CB 30.183 30.183 29.730 0.453 RESID 6 (Q): H 8.143 8.143 7.876 0.267 RESID 7 (E): N 120.150 120.150 118.494 1.656 RESID 7 (E): HA 4.090 4.090 4.044 0.046 RESID 7 (E): CA 57.080 57.080 57.250 -0.170 RESID 7 (E): CB 30.461 30.461 28.616 1.845 RESID 7 (E): H 8.468 8.468 8.606 -0.138 RESID 8 (E): N 117.498 117.498 117.263 0.235 RESID 8 (E): HA 4.440 4.440 4.011 0.429 RESID 8 (E): CA 55.256 55.256 58.950 -3.693 RESID 8 (E): CB 33.805 33.805 29.782 4.023 RESID 8 (E): H 7.997 7.997 8.567 -0.570 RESID 9 (F): N 121.043 121.043 117.071 3.972 RESID 9 (F): H 8.459 8.459 7.901 0.558 RESID 10 (A): N 120.252 120.252 116.210 4.042 RESID 10 (A): HA 4.602 4.602 4.076 0.526 RESID 10 (A): CA 51.150 51.150 52.764 -1.614 RESID 10 (A): CB 21.300 21.300 19.099 2.201 RESID 10 (A): H 7.566 7.566 8.188 -0.622 RESID 11 (V): N 119.476 119.476 116.017 3.459 RESID 11 (V): HA 4.234 4.234 5.403 -1.169 RESID 11 (V): CA 61.953 61.953 59.781 2.172 RESID 11 (V): CB 35.067 35.067 34.736 0.331 RESID 11 (V): H 8.440 8.440 8.505 -0.065 RESID 12 (E): N 126.837 126.837 126.163 0.674 RESID 12 (E): HA 4.548 4.548 4.740 -0.192 RESID 12 (E): CA 55.013 55.013 54.756 0.257 RESID 12 (E): CB 33.523 33.523 32.383 1.140 RESID 12 (E): H 8.787 8.787 8.824 -0.037 RESID 13 (I): N 124.712 124.712 126.058 -1.346 RESID 13 (I): HA 4.508 4.508 4.252 0.256 RESID 13 (I): CA 60.600 60.600 61.806 -1.206 RESID 13 (I): CB 39.900 39.900 39.167 0.733 RESID 13 (I): H 8.753 8.753 8.741 0.012 RESID 14 (S): N 121.782 121.782 120.120 1.662 RESID 14 (S): HA 4.607 4.607 4.648 -0.041 RESID 14 (S): CA 56.398 56.398 57.950 -1.552 RESID 14 (S): CB 63.918 63.918 63.239 0.679 RESID 14 (S): H 8.475 8.475 8.830 -0.355 RESID 15 (G): CA 47.494 47.494 46.914 0.580 RESID 16 (T): N 114.515 114.515 116.921 -2.406 RESID 16 (T): HA 4.197 4.197 4.475 -0.278 RESID 16 (T): CA 61.600 61.600 60.833 0.767 RESID 16 (T): CB 68.800 68.800 69.169 -0.369 RESID 16 (T): H 8.636 8.636 8.063 0.573 RESID 17 (T): N 118.332 118.332 117.728 0.604 RESID 17 (T): HA 5.004 5.004 5.063 -0.059 RESID 17 (T): CA 62.095 62.095 61.985 0.110 RESID 17 (T): CB 70.105 70.105 72.495 -2.390 RESID 17 (T): H 8.353 8.353 7.522 0.831 RESID 18 (V): N 127.794 127.794 124.160 3.634 RESID 18 (V): HA 4.580 4.580 5.106 -0.526 RESID 18 (V): CA 61.299 61.299 59.504 1.795 RESID 18 (V): CB 34.365 34.365 36.035 -1.670 RESID 18 (V): H 8.843 8.843 8.528 0.315 RESID 19 (T): N 121.651 121.651 122.497 -0.846 RESID 19 (T): CA 62.635 62.635 59.045 3.590 RESID 19 (T): CB 69.854 69.854 70.777 -0.923 RESID 19 (T): H 8.953 8.953 8.567 0.386 RESID 20 (I): N 106.781 106.781 126.298 -19.517 RESID 20 (I): HA 4.063 4.063 5.178 -1.115 RESID 20 (I): CA 60.315 60.315 60.254 0.061 RESID 20 (I): CB 41.200 41.200 41.749 -0.549 RESID 20 (I): H 9.426 9.426 8.315 1.111 RESID 21 (T): N 121.256 121.256 122.272 -1.016 RESID 21 (T): HA 5.160 5.160 4.955 0.205 RESID 21 (T): CA 62.116 62.116 61.525 0.591 RESID 21 (T): CB 70.105 70.105 69.957 0.148 RESID 21 (T): H 9.245 9.245 8.424 0.821 RESID 22 (C): N 123.311 123.311 126.105 -2.794 RESID 22 (C): HA 2.721 2.721 4.484 -1.763 RESID 22 (C): CA 53.933 53.933 55.653 -1.720 RESID 22 (C): CB 41.093 41.093 28.232 12.861 RESID 22 (C): H 8.930 8.930 8.241 0.689 RESID 23 (P): HA 3.670 3.670 4.254 -0.584 RESID 23 (P): CA 64.466 64.466 63.043 1.423 RESID 23 (P): CB 31.647 31.647 32.041 -0.394 RESID 24 (S): N 107.893 107.893 114.406 -6.513 RESID 24 (S): HA 4.289 4.289 3.966 0.323 RESID 24 (S): CA 58.121 58.121 60.194 -2.074 RESID 24 (S): CB 65.762 65.762 63.256 2.506 RESID 24 (S): H 6.307 6.307 7.299 -0.992 RESID 25 (S): N 113.836 113.836 113.721 0.115 RESID 25 (S): HA 4.469 4.469 4.513 -0.044 RESID 25 (S): CA 57.103 57.103 58.525 -1.421 RESID 25 (S): CB 65.185 65.185 65.566 -0.381 RESID 25 (S): H 8.121 8.121 8.153 -0.032 RESID 26 (G): N 107.245 107.245 108.733 -1.488 RESID 26 (G): CA 45.276 45.276 45.054 0.222 RESID 26 (G): H 8.194 8.194 7.887 0.307 RESID 27 (D): N 116.002 116.002 120.096 -4.094 RESID 27 (D): HA 4.469 4.469 4.620 -0.151 RESID 27 (D): CA 55.223 55.223 54.563 0.660 RESID 27 (D): CB 41.908 41.908 41.805 0.103 RESID 27 (D): H 8.186 8.186 8.357 -0.171 RESID 28 (D): N 117.805 117.805 120.229 -2.424 RESID 28 (D): HA 4.505 4.505 4.885 -0.380 RESID 28 (D): CA 53.814 53.814 53.721 0.093 RESID 28 (D): CB 40.890 40.890 41.505 -0.615 RESID 28 (D): H 8.319 8.319 8.049 0.270 RESID 29 (I): N 120.506 120.506 121.771 -1.265 RESID 29 (I): HA 4.190 4.190 4.183 0.007 RESID 29 (I): CA 61.156 61.156 61.062 0.094 RESID 29 (I): CB 38.367 38.367 38.821 -0.454 RESID 29 (I): H 7.913 7.913 8.180 -0.267 RESID 30 (K): N 125.490 125.490 126.498 -1.008 RESID 30 (K): HA 4.766 4.766 4.651 0.115 RESID 30 (K): CA 54.753 54.753 54.677 0.076 RESID 30 (K): CB 35.485 35.485 33.583 1.902 RESID 30 (K): H 8.177 8.177 7.943 0.234 RESID 31 (W): N 121.968 121.968 125.969 -4.001 RESID 31 (W): HA 5.298 5.298 4.649 0.649 RESID 31 (W): CA 57.573 57.573 57.828 -0.255 RESID 31 (W): CB 34.076 34.076 30.607 3.469 RESID 31 (W): H 8.752 8.752 8.711 0.041 RESID 32 (K): N 118.343 118.343 116.852 1.491 RESID 32 (K): HA 4.223 4.223 4.659 -0.436 RESID 32 (K): CA 54.597 54.597 56.700 -2.103 RESID 32 (K): CB 35.485 35.485 31.361 4.123 RESID 32 (K): H 8.876 8.876 8.498 0.378 RESID 33 (P): HA 4.297 4.297 4.204 0.093 RESID 33 (P): CA 64.292 64.292 65.413 -1.121 RESID 33 (P): CB 35.492 35.492 31.732 3.760 RESID 34 (D): N 119.044 119.044 113.448 5.596 RESID 34 (D): HA 5.342 5.342 4.962 0.380 RESID 34 (D): CA 50.951 50.951 52.708 -1.757 RESID 34 (D): CB 42.122 42.122 41.441 0.680 RESID 34 (D): H 8.039 8.039 8.093 -0.054 RESID 35 (P): HA 4.334 4.334 4.478 -0.144 RESID 35 (P): CA 65.137 65.137 64.497 0.640 RESID 35 (P): CB 32.892 32.892 32.072 0.820 RESID 36 (A): N 117.764 117.764 120.935 -3.171 RESID 36 (A): HA 4.127 4.127 4.113 0.014 RESID 36 (A): CA 54.475 54.475 54.075 0.400 RESID 36 (A): CB 18.915 18.915 18.879 0.036 RESID 36 (A): H 8.126 8.126 8.210 -0.084 RESID 37 (L): N 115.927 115.927 111.743 4.184 RESID 37 (L): HA 3.920 3.920 4.463 -0.543 RESID 37 (L): CA 55.427 55.427 53.111 2.316 RESID 37 (L): CB 38.577 38.577 41.471 -2.893 RESID 37 (L): H 7.576 7.576 7.130 0.446 RESID 38 (G): N 127.283 127.283 108.134 19.149 RESID 38 (G): CA 45.399 45.399 44.469 0.930 RESID 38 (G): H 7.341 7.341 7.530 -0.189 RESID 39 (D): N 122.925 122.925 122.597 0.328 RESID 39 (D): HA 4.559 4.559 4.875 -0.316 RESID 39 (D): CA 53.733 53.733 51.907 1.826 RESID 39 (D): CB 42.088 42.088 44.446 -2.358 RESID 39 (D): H 9.095 9.095 8.380 0.715 RESID 40 (N): N 122.444 122.444 120.502 1.942 RESID 40 (N): HA 4.325 4.325 4.498 -0.173 RESID 40 (N): CA 56.339 56.339 55.070 1.269 RESID 40 (N): CB 38.437 38.437 38.181 0.256 RESID 40 (N): H 9.267 9.267 8.688 0.579 RESID 41 (N): N 119.328 119.328 116.706 2.622 RESID 41 (N): HA 4.434 4.434 4.250 0.184 RESID 41 (N): CA 55.053 55.053 55.214 -0.161 RESID 41 (N): CB 37.768 37.768 38.346 -0.578 RESID 41 (N): H 8.661 8.661 9.055 -0.394 RESID 42 (K): N 119.592 119.592 117.515 2.077 RESID 42 (K): HA 5.586 5.586 4.890 0.696 RESID 42 (K): CA 54.984 54.984 56.618 -1.634 RESID 42 (K): CB 36.822 36.822 35.355 1.466 RESID 42 (K): H 8.195 8.195 8.159 0.036 RESID 43 (Y): N 123.577 123.577 127.382 -3.805 RESID 43 (Y): HA 3.775 3.775 4.296 -0.521 RESID 43 (Y): CA 57.373 57.373 56.714 0.659 RESID 43 (Y): CB 40.262 40.262 39.119 1.143 RESID 43 (Y): H 8.661 8.661 9.440 -0.779 RESID 44 (I): N 124.735 124.735 128.701 -3.966 RESID 44 (I): HA 4.559 4.559 3.953 0.606 RESID 44 (I): CA 61.213 61.213 59.471 1.742 RESID 44 (I): CB 40.192 40.192 36.020 4.172 RESID 44 (I): H 7.239 7.239 7.820 -0.581 RESID 45 (I): N 126.245 126.245 127.635 -1.390 RESID 45 (I): HA 3.874 3.874 4.129 -0.255 RESID 45 (I): CA 60.552 60.552 60.914 -0.362 RESID 45 (I): CB 39.520 39.520 38.344 1.176 RESID 45 (I): H 8.984 8.984 8.893 0.091 RESID 46 (Q): N 122.581 122.581 123.892 -1.311 RESID 46 (Q): HA 4.199 4.199 4.578 -0.379 RESID 46 (Q): CA 56.207 56.207 55.172 1.035 RESID 46 (Q): CB 30.136 30.136 32.641 -2.505 RESID 46 (Q): H 8.356 8.356 8.337 0.019 RESID 47 (N): N 116.902 116.902 119.410 -2.508 RESID 47 (N): HA 4.208 4.208 4.269 -0.061 RESID 47 (N): CA 53.420 53.420 54.147 -0.727 RESID 47 (N): CB 37.945 37.945 38.255 -0.310 RESID 47 (N): H 9.115 9.115 8.778 0.337 RESID 48 (H): N 117.711 117.711 116.861 0.850 RESID 48 (H): HA 4.352 4.352 4.347 0.005 RESID 48 (H): CA 57.673 57.673 57.859 -0.186 RESID 48 (H): CB 32.048 32.048 30.727 1.321 RESID 48 (H): H 8.727 8.727 8.217 0.510 RESID 49 (D): N 124.049 124.049 120.028 4.021 RESID 49 (D): HA 4.199 4.199 4.663 -0.464 RESID 49 (D): CA 53.810 53.810 53.062 0.748 RESID 49 (D): CB 41.232 41.232 43.639 -2.407 RESID 49 (D): H 7.339 7.339 7.598 -0.259 RESID 50 (S): N 100.425 100.425 119.804 -19.379 RESID 50 (S): HA 4.100 4.100 4.404 -0.304 RESID 50 (S): CA 54.542 54.542 59.723 -5.181 RESID 50 (S): CB 61.489 61.489 62.570 -1.081 RESID 50 (S): H 5.420 5.420 8.598 -3.178 RESID 51 (S): N 115.785 115.785 119.823 -4.038 RESID 51 (S): HA 4.619 4.619 4.806 -0.187 RESID 51 (S): CA 57.320 57.320 56.757 0.563 RESID 51 (S): CB 63.171 63.171 63.610 -0.439 RESID 51 (S): H 7.543 7.543 8.016 -0.473 RESID 52 (P): HA 4.443 4.443 4.854 -0.411 RESID 52 (P): CA 63.741 63.741 62.123 1.618 RESID 52 (P): CB 32.821 32.821 32.865 -0.044 RESID 53 (L): N 120.506 120.506 113.957 6.549 RESID 53 (L): HA 4.525 4.525 4.400 0.125 RESID 53 (L): CA 54.700 54.700 54.590 0.110 RESID 53 (L): CB 46.300 46.300 43.135 3.165 RESID 53 (L): H 8.243 8.243 7.159 1.084 RESID 54 (T): N 116.375 116.375 119.550 -3.175 RESID 54 (T): HA 5.307 5.307 4.378 0.929 RESID 54 (T): CA 61.956 61.956 63.229 -1.273 RESID 54 (T): CB 70.170 70.170 68.773 1.397 RESID 54 (T): H 7.839 7.839 8.279 -0.440 RESID 55 (V): N 123.311 123.311 127.756 -4.445 RESID 55 (V): HA 4.766 4.766 4.299 0.467 RESID 55 (V): CA 59.677 59.677 59.324 0.353 RESID 55 (V): CB 35.987 35.987 34.683 1.304 RESID 55 (V): H 8.941 8.941 9.009 -0.068 RESID 56 (S): N 115.664 115.664 121.687 -6.023 RESID 56 (S): HA 5.811 5.811 5.395 0.416 RESID 56 (S): CA 56.606 56.606 57.009 -0.403 RESID 56 (S): CB 67.712 67.712 65.963 1.749 RESID 56 (S): H 8.748 8.748 8.456 0.292 RESID 57 (C): N 113.093 113.093 117.295 -4.202 RESID 57 (C): HA 4.956 4.956 4.293 0.663 RESID 57 (C): CA 53.136 53.136 59.295 -6.159 RESID 57 (C): CB 48.859 48.859 31.276 17.583 RESID 57 (C): H 8.766 8.766 8.692 0.074 RESID 58 (T): N 115.221 115.221 122.354 -7.133 RESID 58 (T): HA 4.829 4.829 4.881 -0.052 RESID 58 (T): CA 61.394 61.394 61.779 -0.385 RESID 58 (T): CB 70.872 70.872 70.334 0.538 RESID 58 (T): H 8.440 8.440 7.968 0.472 RESID 59 (A): N 128.540 128.540 130.071 -1.531 RESID 59 (A): HA 4.442 4.442 4.934 -0.492 RESID 59 (A): CA 50.661 50.661 50.076 0.585 RESID 59 (A): CB 21.230 21.230 19.502 1.728 RESID 59 (A): H 8.489 8.489 7.997 0.492 RESID 60 (G): N 114.199 114.199 114.291 -0.092 RESID 60 (G): CA 47.668 47.668 46.904 0.764 RESID 60 (G): H 9.072 9.072 8.536 0.536 RESID 61 (D): N 122.847 122.847 125.405 -2.558 RESID 61 (D): HA 4.352 4.352 4.877 -0.525 RESID 61 (D): CA 54.605 54.605 53.514 1.091 RESID 61 (D): CB 41.278 41.278 41.247 0.031 RESID 61 (D): H 8.553 8.553 8.458 0.095 RESID 62 (Q): N 117.800 117.800 119.050 -1.250 RESID 62 (Q): HA 4.190 4.190 4.649 -0.459 RESID 62 (Q): CA 55.357 55.357 54.521 0.836 RESID 62 (Q): CB 31.276 31.276 32.076 -0.800 RESID 62 (Q): H 7.703 7.703 7.481 0.222 RESID 63 (E): N 123.165 123.165 121.941 1.224 RESID 63 (E): HA 4.640 4.640 5.103 -0.463 RESID 63 (E): CA 55.465 55.465 55.519 -0.054 RESID 63 (E): CB 32.603 32.603 31.451 1.152 RESID 63 (E): H 8.143 8.143 8.656 -0.513 RESID 64 (H): N 125.182 125.182 124.652 0.530 RESID 64 (H): HA 4.764 4.764 5.053 -0.289 RESID 64 (H): CA 55.277 55.277 55.187 0.090 RESID 64 (H): CB 33.100 33.100 33.709 -0.609 RESID 64 (H): H 8.925 8.925 8.546 0.379 RESID 65 (T): N 120.044 120.044 113.109 6.935 RESID 65 (T): HA 4.996 4.996 5.358 -0.362 RESID 65 (T): CA 63.303 63.303 60.812 2.491 RESID 65 (T): CB 71.145 71.145 72.084 -0.939 RESID 65 (T): H 9.376 9.376 9.277 0.099 RESID 66 (M): N 126.414 126.414 121.003 5.411 RESID 66 (M): HA 5.512 5.512 5.191 0.321 RESID 66 (M): CA 52.610 52.610 55.253 -2.643 RESID 66 (M): CB 36.065 36.065 37.717 -1.652 RESID 66 (M): H 9.422 9.422 9.210 0.212 RESID 67 (Y): N 124.879 124.879 122.461 2.418 RESID 67 (Y): HA 4.807 4.807 5.142 -0.335 RESID 67 (Y): CA 57.601 57.601 57.758 -0.157 RESID 67 (Y): CB 40.700 40.700 40.170 0.530 RESID 67 (Y): H 9.023 9.023 8.415 0.608 RESID 68 (L): N 127.991 127.991 129.272 -1.281 RESID 68 (L): HA 4.783 4.783 4.764 0.019 RESID 68 (L): CA 52.795 52.795 53.868 -1.073 RESID 68 (L): CB 44.966 44.966 43.428 1.538 RESID 68 (L): H 8.714 8.714 8.742 -0.028 RESID 69 (N): N 125.992 125.992 123.454 2.538 RESID 69 (N): HA 4.458 4.458 5.588 -1.130 RESID 69 (N): CA 51.307 51.307 52.018 -0.711 RESID 69 (N): CB 37.896 37.896 40.497 -2.601 RESID 69 (N): H 8.369 8.369 8.453 -0.084 RESID 70 (A): N 122.336 122.336 125.087 -2.751 RESID 70 (A): HA 4.712 4.712 4.760 -0.048 RESID 70 (A): CA 50.121 50.121 51.864 -1.743 RESID 70 (A): CB 21.166 21.166 22.016 -0.850 RESID 70 (A): H 8.581 8.581 8.293 0.288 RESID 71 (K): N 120.661 120.661 120.265 0.396 RESID 71 (K): HA 4.307 4.307 4.657 -0.350 RESID 71 (K): CA 54.956 54.956 55.081 -0.125 RESID 71 (K): CB 32.867 32.867 34.355 -1.488 RESID 71 (K): H 8.558 8.558 8.335 0.223 RESID 72 (V): N 114.526 114.526 117.883 -3.357 RESID 72 (V): HA 4.379 4.379 4.346 0.033 RESID 72 (V): CA 59.763 59.763 61.647 -1.884 RESID 72 (V): CB 34.225 34.225 32.744 1.481 RESID 72 (V): H 8.384 8.384 8.288 0.096 RESID 73 (G): N 107.198 107.198 115.004 -7.806 RESID 73 (G): CA 45.354 45.354 45.047 0.307 RESID 73 (G): H 8.036 8.036 8.156 -0.120 RESID 74 (S): N 113.743 113.743 119.572 -5.829 RESID 74 (S): CA 58.043 58.043 58.048 -0.006 RESID 74 (S): CB 64.622 64.622 63.042 1.580 RESID 74 (S): H 8.292 8.292 8.355 -0.063 RESID 75 (A): HA 4.145 4.145 4.450 -0.305 RESID 75 (A): CA 53.630 53.630 52.592 1.038 RESID 75 (A): CB 19.565 19.565 19.559 0.006 RESID 76 (D): N 117.216 117.216 119.195 -1.979 RESID 76 (D): HA 4.400 4.400 4.992 -0.592 RESID 76 (D): CA 55.110 55.110 53.422 1.688 RESID 76 (D): CB 41.466 41.466 44.093 -2.627 RESID 76 (D): H 8.189 8.189 8.195 -0.006 RESID 77 (D): HA 4.101 4.101 4.935 -0.834 RESID 77 (D): CA 53.040 53.040 53.337 -0.297 RESID 82 (A): HA 4.073 4.073 4.313 -0.240 RESID 82 (A): CA 53.462 53.462 52.066 1.396 RESID 82 (A): CB 19.492 19.492 18.749 0.743 RESID 83 (A): N 120.555 120.555 123.485 -2.930 RESID 83 (A): HA 4.922 4.922 4.290 0.632 RESID 83 (A): CA 53.158 53.158 52.017 1.141 RESID 83 (A): H 8.048 8.048 8.273 -0.225 RESID 96 (D): HA 4.101 4.101 4.747 -0.646 RESID 96 (D): CA 56.270 56.270 53.423 2.847 RESID 96 (D): CB 42.369 42.369 41.326 1.043 RESID 97 (G): N 106.760 106.760 106.996 -0.236 RESID 97 (G): CA 45.934 45.934 44.478 1.456 RESID 97 (G): H 8.313 8.313 8.898 -0.585 RESID 98 (S): N 114.252 114.252 115.224 -0.972 RESID 98 (S): HA 4.281 4.281 4.757 -0.476 RESID 98 (S): CA 59.061 59.061 57.723 1.338 RESID 98 (S): CB 64.152 64.152 65.748 -1.596 RESID 98 (S): H 8.179 8.179 8.525 -0.346 RESID 99 (V): N 119.765 119.765 122.577 -2.812 RESID 99 (V): HA 3.993 3.993 4.470 -0.476 RESID 99 (V): CA 62.728 62.728 62.380 0.347 RESID 99 (V): CB 32.891 32.891 32.643 0.248 RESID 99 (V): H 7.978 7.978 8.646 -0.668 RESID 100 (A): N 126.348 126.348 121.439 4.909 RESID 100 (A): HA 4.119 4.119 4.468 -0.349 RESID 100 (A): CA 52.933 52.933 51.929 1.004 RESID 100 (A): CB 20.172 20.172 19.666 0.506 RESID 100 (A): H 8.244 8.244 7.671 0.573 RESID 101 (K): N 118.495 118.495 120.367 -1.872 RESID 101 (K): HA 4.227 4.227 4.467 -0.240 RESID 101 (K): CA 56.279 56.279 55.950 0.329 RESID 101 (K): CB 33.917 33.917 32.649 1.268 RESID 101 (K): H 8.105 8.105 8.043 0.062 RESID 102 (L): N 123.225 123.225 122.152 1.073 RESID 102 (L): HA 4.240 4.240 4.521 -0.281 RESID 102 (L): CA 55.200 55.200 54.025 1.175 RESID 102 (L): CB 43.033 43.033 40.780 2.253 RESID 102 (L): H 8.308 8.308 8.115 0.193 RESID 103 (G): N 108.552 108.552 112.939 -4.387 RESID 103 (G): CA 45.287 45.287 45.992 -0.706 RESID 103 (G): H 8.286 8.286 8.375 -0.089 RESID 104 (V): N 118.898 118.898 120.330 -1.432 RESID 104 (V): HA 4.386 4.386 4.282 0.104 RESID 104 (V): CA 62.978 62.978 61.296 1.682 RESID 104 (V): CB 32.901 32.901 30.575 2.326 RESID 104 (V): H 7.845 7.845 8.198 -0.353 RESID 105 (H): HA 4.697 4.697 4.304 0.393 RESID 105 (H): CA 55.848 55.848 56.781 -0.933 RESID 105 (H): CB 32.961 32.961 27.791 5.170 RESID 106 (G): N 108.707 108.707 107.909 0.798 RESID 106 (G): CA 45.687 45.687 44.903 0.784 RESID 106 (G): H 8.318 8.318 8.156 0.162 RESID 107 (L): N 121.670 121.670 120.320 1.350 RESID 107 (L): HA 4.402 4.402 4.806 -0.404 RESID 107 (L): CA 55.497 55.497 54.868 0.629 RESID 107 (L): CB 43.632 43.632 45.701 -2.069 RESID 107 (L): H 8.191 8.191 8.204 -0.013 RESID 108 (S): N 118.838 118.838 118.660 0.178 RESID 108 (S): HA 4.704 4.704 4.671 0.033 RESID 108 (S): CA 57.430 57.430 57.357 0.073 RESID 108 (S): CB 65.954 65.954 63.817 2.137 RESID 108 (S): H 8.523 8.523 8.385 0.138 RESID 109 (M): N 123.671 123.671 126.827 -3.156 RESID 109 (M): HA 5.118 5.118 4.587 0.531 RESID 109 (M): CA 55.146 55.146 55.682 -0.536 RESID 109 (M): CB 35.799 35.799 33.705 2.095 RESID 109 (M): H 8.351 8.351 8.518 -0.167 RESID 110 (S): N 118.211 118.211 114.941 3.270 RESID 110 (S): HA 4.668 4.668 5.083 -0.415 RESID 110 (S): CA 57.103 57.103 56.997 0.106 RESID 110 (S): CB 66.659 66.659 66.509 0.150 RESID 110 (S): H 9.061 9.061 8.192 0.869 RESID 111 (V): N 119.042 119.042 116.167 2.875 RESID 111 (V): HA 4.290 4.290 4.467 -0.177 RESID 111 (V): CA 61.166 61.166 59.985 1.181 RESID 111 (V): CB 33.733 33.733 34.530 -0.797 RESID 111 (V): H 7.923 7.923 8.268 -0.345 RESID 112 (K): N 126.477 126.477 123.530 2.947 RESID 112 (K): HA 4.506 4.506 4.587 -0.081 RESID 112 (K): CA 54.832 54.832 54.686 0.146 RESID 112 (K): CB 35.955 35.955 35.253 0.702 RESID 112 (K): H 9.181 9.181 8.894 0.287 RESID 113 (E): N 121.962 121.962 122.761 -0.799 RESID 113 (E): HA 5.236 5.236 4.902 0.334 RESID 113 (E): CA 54.795 54.795 55.220 -0.425 RESID 113 (E): CB 30.714 30.714 31.412 -0.698 RESID 113 (E): H 8.410 8.410 8.687 -0.277 RESID 114 (V): N 122.453 122.453 122.989 -0.536 RESID 114 (V): HA 4.160 4.160 4.554 -0.394 RESID 114 (V): CA 61.646 61.646 59.889 1.757 RESID 114 (V): CB 35.564 35.564 34.300 1.264 RESID 114 (V): H 8.744 8.744 8.367 0.377 RESID 115 (S): HA 3.884 3.884 4.253 -0.369 RESID 115 (S): CA 58.726 58.726 60.069 -1.343 RESID 115 (S): CB 62.588 62.588 62.595 -0.007 RESID 116 (G): N 126.353 126.353 112.547 13.806 RESID 116 (G): CA 45.766 45.766 46.037 -0.271 RESID 116 (G): H 8.744 8.744 8.148 0.596 RESID 117 (K): N 120.735 120.735 118.907 1.828 RESID 117 (K): HA 4.600 4.600 4.676 -0.076 RESID 117 (K): CA 55.273 55.273 54.858 0.415 RESID 117 (K): CB 36.333 36.333 36.835 -0.502 RESID 117 (K): H 7.934 7.934 8.218 -0.284 RESID 118 (V): N 117.642 117.642 116.867 0.775 RESID 118 (V): HA 4.157 4.157 4.788 -0.631 RESID 118 (V): CA 61.745 61.745 61.046 0.699 RESID 118 (V): CB 33.627 33.627 32.950 0.677 RESID 118 (V): H 7.619 7.619 7.660 -0.041 RESID 119 (F): N 121.052 121.052 125.085 -4.033 RESID 119 (F): HA 5.213 5.213 5.647 -0.434 RESID 119 (F): CA 55.468 55.468 55.422 0.045 RESID 119 (F): CB 42.987 42.987 42.701 0.286 RESID 119 (F): H 8.860 8.860 8.379 0.481 RESID 120 (L): N 117.758 117.758 114.012 3.746 RESID 120 (L): HA 5.102 5.102 4.846 0.256 RESID 120 (L): CA 52.993 52.993 54.553 -1.560 RESID 120 (L): CB 44.439 44.439 44.406 0.033 RESID 120 (L): H 8.576 8.576 8.456 0.120 RESID 121 (Q): N 116.064 116.064 117.371 -1.307 RESID 121 (Q): HA 4.289 4.289 4.274 0.015 RESID 121 (Q): CA 54.980 54.980 54.351 0.629 RESID 121 (Q): CB 33.042 33.042 31.587 1.455 RESID 121 (Q): H 8.481 8.481 7.947 0.534 RESID 122 (C): N 120.052 120.052 116.487 3.565 RESID 122 (C): HA 5.240 5.240 4.780 0.460 RESID 122 (C): CA 54.865 54.865 57.451 -2.586 RESID 122 (C): CB 44.500 44.500 31.806 12.694 RESID 122 (C): H 9.203 9.203 7.660 1.543 RESID 123 (Q): N 115.174 115.174 120.566 -5.392 RESID 123 (Q): HA 4.421 4.421 4.559 -0.138 RESID 123 (Q): CA 55.682 55.682 55.718 -0.036 RESID 123 (Q): CB 32.613 32.613 29.735 2.878 RESID 123 (Q): H 8.106 8.106 8.595 -0.489 RESID 124 (E): N 120.534 120.534 125.984 -5.450 RESID 124 (E): HA 4.148 4.148 4.503 -0.355 RESID 124 (E): CA 55.960 55.960 58.278 -2.317 RESID 124 (E): CB 32.752 32.752 30.937 1.815 RESID 124 (E): H 8.578 8.578 8.886 -0.308 RESID 132 (Y): N 122.981 122.981 120.125 2.856 RESID 132 (Y): HA 4.392 4.392 4.554 -0.162 RESID 132 (Y): CA 55.015 55.015 57.114 -2.099 RESID 132 (Y): H 8.286 8.286 8.100 0.186 RESID 133 (L): N 122.894 122.894 118.565 4.329 RESID 133 (L): HA 4.608 4.608 4.680 -0.072 RESID 133 (L): CA 55.155 55.155 54.190 0.965 RESID 133 (L): CB 43.071 43.071 44.450 -1.379 RESID 133 (L): H 8.102 8.102 8.622 -0.520 RESID 134 (W): N 125.713 125.713 126.654 -0.941 RESID 134 (W): HA 5.518 5.518 4.946 0.572 RESID 134 (W): CA 56.406 56.406 56.848 -0.442 RESID 134 (W): CB 32.329 32.329 32.454 -0.125 RESID 134 (W): H 8.763 8.763 8.276 0.487 RESID 135 (K): N 118.492 118.492 128.633 -10.141 RESID 135 (K): HA 5.229 5.229 4.997 0.232 RESID 135 (K): CA 55.041 55.041 53.957 1.084 RESID 135 (K): CB 38.016 38.016 36.403 1.613 RESID 135 (K): H 9.321 9.321 9.028 0.293 RESID 136 (K): N 121.232 121.232 127.112 -5.880 RESID 136 (K): HA 4.691 4.691 4.439 0.252 RESID 136 (K): CA 55.145 55.145 56.126 -0.981 RESID 136 (K): CB 35.015 35.015 34.117 0.898 RESID 136 (K): H 8.509 8.509 7.749 0.760 RESID 137 (G): N 116.933 116.933 111.173 5.760 RESID 137 (G): CA 47.469 47.469 47.283 0.186 RESID 137 (G): H 8.641 8.641 8.540 0.101 RESID 138 (K): N 124.712 124.712 117.907 6.805 RESID 138 (K): HA 4.426 4.426 4.450 -0.024 RESID 138 (K): CA 57.174 57.174 56.095 1.079 RESID 138 (K): CB 33.087 33.087 33.585 -0.498 RESID 138 (K): H 8.963 8.963 8.168 0.795 RESID 139 (E): N 120.229 120.229 118.481 1.748 RESID 139 (E): HA 4.173 4.173 4.438 -0.265 RESID 139 (E): CA 56.264 56.264 54.490 1.774 RESID 139 (E): CB 31.206 31.206 31.310 -0.104 RESID 139 (E): H 8.011 8.011 7.579 0.432 RESID 140 (E): N 123.311 123.311 124.596 -1.285 RESID 140 (E): HA 4.218 4.218 3.986 0.232 RESID 140 (E): CA 57.686 57.686 57.768 -0.082 RESID 140 (E): CB 30.504 30.504 30.110 0.393 RESID 140 (E): H 8.811 8.811 8.632 0.179 RESID 141 (L): N 121.782 121.782 117.714 4.068 RESID 141 (L): HA 4.452 4.452 4.833 -0.381 RESID 141 (L): CA 55.216 55.216 53.385 1.831 RESID 141 (L): CB 43.211 43.211 43.406 -0.195 RESID 141 (L): H 9.291 9.291 7.943 1.348 RESID 142 (G): N 125.924 125.924 106.426 19.498 RESID 142 (G): CA 44.571 44.571 44.871 -0.300 RESID 142 (G): H 7.060 7.060 8.410 -1.350 RESID 143 (N): N 117.181 117.181 119.686 -2.505 RESID 143 (N): HA 5.902 5.902 4.773 1.129 RESID 143 (N): CA 52.908 52.908 54.128 -1.220 RESID 143 (N): CB 40.333 40.333 38.544 1.789 RESID 143 (N): H 8.472 8.472 8.398 0.074 RESID 144 (M): N 117.970 117.970 120.307 -2.337 RESID 144 (M): HA 4.747 4.747 4.842 -0.095 RESID 144 (M): CA 56.085 56.085 53.838 2.247 RESID 144 (M): CB 36.425 36.425 36.405 0.020 RESID 144 (M): H 9.270 9.270 7.928 1.342 RESID 145 (R): N 125.032 125.032 122.113 2.919 RESID 145 (R): HA 4.275 4.275 3.676 0.599 RESID 145 (R): CA 58.881 58.881 58.760 0.121 RESID 145 (R): CB 31.307 31.307 30.535 0.772 RESID 145 (R): H 9.085 9.085 8.597 0.488 RESID 146 (Q): N 112.668 112.668 116.463 -3.795 RESID 146 (Q): HA 4.904 4.904 4.392 0.512 RESID 146 (Q): CA 54.355 54.355 54.441 -0.086 RESID 146 (Q): CB 31.933 31.933 31.223 0.710 RESID 146 (Q): H 7.599 7.599 7.522 0.077 RESID 147 (L): N 122.152 122.152 127.986 -5.834 RESID 147 (L): HA 4.023 4.023 4.217 -0.194 RESID 147 (L): CA 53.221 53.221 55.070 -1.849 RESID 147 (L): CB 43.702 43.702 42.489 1.213 RESID 147 (L): H 8.130 8.130 8.470 -0.340 RESID 148 (D): N 124.520 124.520 124.295 0.225 RESID 148 (D): HA 3.921 3.921 4.509 -0.588 RESID 148 (D): CA 53.321 53.321 52.281 1.040 RESID 148 (D): CB 41.456 41.456 41.439 0.017 RESID 148 (D): H 8.008 8.008 7.900 0.108 RESID 149 (L): N 124.941 124.941 122.996 1.945 RESID 149 (L): HA 3.913 3.913 4.366 -0.453 RESID 149 (L): CA 54.188 54.188 53.086 1.102 RESID 149 (L): CB 42.298 42.298 40.074 2.224 RESID 149 (L): H 8.790 8.790 7.862 0.928 RESID 150 (G): N 108.901 108.901 106.144 2.757 RESID 150 (G): CA 44.530 44.530 45.637 -1.107 RESID 150 (G): H 8.744 8.744 7.034 1.710 RESID 151 (A): N 118.338 118.338 120.385 -2.047 RESID 151 (A): HA 4.234 4.234 4.678 -0.444 RESID 151 (A): CA 52.370 52.370 49.364 3.006 RESID 151 (A): CB 19.150 19.150 22.059 -2.909 RESID 151 (A): H 8.167 8.167 7.927 0.240 RESID 152 (I): N 121.825 121.825 121.583 0.242 RESID 152 (I): HA 2.910 2.910 3.896 -0.986 RESID 152 (I): CA 65.565 65.565 65.143 0.422 RESID 152 (I): CB 39.588 39.588 38.779 0.809 RESID 152 (I): H 8.269 8.269 8.122 0.147 RESID 153 (Y): N 109.544 109.544 117.845 -8.301 RESID 153 (Y): HA 4.119 4.119 4.513 -0.394 RESID 153 (Y): CA 59.598 59.598 58.799 0.799 RESID 153 (Y): CB 37.358 37.358 38.256 -0.898 RESID 153 (Y): H 6.757 6.757 7.646 -0.889 RESID 154 (D): N 117.255 117.255 121.634 -4.379 RESID 154 (D): HA 4.704 4.704 4.661 0.043 RESID 154 (D): CA 54.897 54.897 51.777 3.120 RESID 154 (D): CB 40.733 40.733 39.756 0.977 RESID 154 (D): H 7.092 7.092 7.298 -0.206 RESID 155 (D): N 115.759 115.759 121.119 -5.360 RESID 155 (D): HA 4.233 4.233 4.771 -0.538 RESID 155 (D): CA 55.500 55.500 53.810 1.690 RESID 155 (D): CB 39.467 39.467 40.326 -0.859 RESID 155 (D): H 7.855 7.855 7.645 0.210 RESID 156 (P): HA 4.151 4.151 4.388 -0.237 RESID 156 (P): CA 64.485 64.485 63.644 0.841 RESID 156 (P): CB 31.692 31.692 32.603 -0.911 RESID 157 (R): N 115.980 115.980 118.985 -3.005 RESID 157 (R): HA 5.141 5.141 4.610 0.531 RESID 157 (R): CA 54.793 54.793 54.591 0.202 RESID 157 (R): CB 34.607 34.607 29.853 4.754 RESID 157 (R): H 7.888 7.888 8.729 -0.841 RESID 158 (G): N 106.901 106.901 108.948 -2.047 RESID 158 (G): CA 45.611 45.611 44.849 0.762 RESID 158 (G): H 8.344 8.344 7.726 0.618 RESID 159 (T): N 116.699 116.699 115.218 1.481 RESID 159 (T): CA 63.319 63.319 62.119 1.200 RESID 159 (T): CB 69.870 69.870 69.902 -0.032 RESID 159 (T): H 8.228 8.228 8.247 -0.019 RESID 160 (Y): N 123.979 123.979 124.153 -0.174 RESID 160 (Y): HA 5.354 5.354 5.140 0.214 RESID 160 (Y): CA 57.629 57.629 55.068 2.561 RESID 160 (Y): CB 43.854 43.854 40.910 2.943 RESID 160 (Y): H 8.782 8.782 7.960 0.822 RESID 161 (T): N 115.752 115.752 115.357 0.395 RESID 161 (T): HA 5.509 5.509 5.214 0.295 RESID 161 (T): CA 61.354 61.354 62.085 -0.731 RESID 161 (T): CB 73.921 73.921 71.120 2.801 RESID 161 (T): H 9.096 9.096 8.912 0.184 RESID 162 (C): N 119.476 119.476 125.529 -6.053 RESID 162 (C): HA 4.533 4.533 4.936 -0.403 RESID 162 (C): CA 52.737 52.737 57.767 -5.030 RESID 162 (C): CB 43.843 43.843 30.911 12.932 RESID 162 (C): H 8.580 8.580 9.169 -0.589 RESID 163 (Q): N 120.977 120.977 123.612 -2.635 RESID 163 (Q): HA 4.948 4.948 4.813 0.135 RESID 163 (Q): CA 55.216 55.216 55.633 -0.417 RESID 163 (Q): CB 33.242 33.242 31.813 1.429 RESID 163 (Q): H 9.218 9.218 8.548 0.670 RESID 164 (R): N 123.963 123.963 120.405 3.558 RESID 164 (R): HA 4.218 4.218 4.318 -0.100 RESID 164 (R): CA 57.103 57.103 57.886 -0.784 RESID 164 (R): CB 32.737 32.737 30.717 2.020 RESID 164 (R): H 8.546 8.546 8.681 -0.135 RESID 165 (D): N 115.195 115.195 116.135 -0.940 RESID 165 (D): HA 4.669 4.669 4.696 -0.027 RESID 165 (D): CA 53.932 53.932 52.306 1.625 RESID 165 (D): CB 41.643 41.643 42.313 -0.670 RESID 165 (D): H 8.040 8.040 7.720 0.320 RESID 166 (E): N 113.922 113.922 119.937 -6.015 RESID 166 (E): HA 3.749 3.749 3.964 -0.215 RESID 166 (E): CA 59.194 59.194 59.116 0.078 RESID 166 (E): CB 29.486 29.486 29.194 0.292 RESID 166 (E): H 8.745 8.745 8.767 -0.022 RESID 167 (N): N 113.556 113.556 119.519 -5.963 RESID 167 (N): HA 4.600 4.600 4.638 -0.038 RESID 167 (N): CA 54.283 54.283 52.875 1.408 RESID 167 (N): CB 40.577 40.577 37.281 3.296 RESID 167 (N): H 8.540 8.540 8.383 0.157 RESID 168 (V): N 120.903 120.903 116.341 4.562 RESID 168 (V): HA 3.942 3.942 4.010 -0.068 RESID 168 (V): CA 63.171 63.171 63.681 -0.510 RESID 168 (V): CB 32.901 32.901 31.968 0.933 RESID 168 (V): H 7.818 7.818 7.680 0.138 RESID 169 (N): N 120.789 120.789 122.088 -1.299 RESID 169 (N): HA 4.963 4.963 4.694 0.269 RESID 169 (N): CA 52.727 52.727 53.689 -0.962 RESID 169 (N): CB 42.240 42.240 40.553 1.687 RESID 169 (N): H 8.104 8.104 8.935 -0.831 RESID 170 (S): N 111.999 111.999 117.762 -5.763 RESID 170 (S): HA 4.505 4.505 4.484 0.021 RESID 170 (S): CA 59.066 59.066 59.387 -0.321 RESID 170 (S): CB 65.677 65.677 63.105 2.572 RESID 170 (S): H 8.104 8.104 8.010 0.094 RESID 171 (T): N 121.052 121.052 125.261 -4.209 RESID 171 (T): HA 5.430 5.430 4.564 0.866 RESID 171 (T): CA 62.194 62.194 63.016 -0.822 RESID 171 (T): CB 72.220 72.220 69.239 2.981 RESID 171 (T): H 8.397 8.397 8.273 0.124 RESID 172 (L): N 130.063 130.063 129.592 0.471 RESID 172 (L): HA 4.718 4.718 4.968 -0.250 RESID 172 (L): CA 54.832 54.832 53.122 1.710 RESID 172 (L): CB 48.599 48.599 43.483 5.116 RESID 172 (L): H 9.515 9.515 9.111 0.404 RESID 173 (H): CB 27.207 27.207 32.664 -5.457 RESID 176 (Y): N 130.457 130.457 116.672 13.785 RESID 176 (Y): HA 4.886 4.886 5.364 -0.478 RESID 176 (Y): CA 57.628 57.628 55.033 2.595 RESID 176 (Y): CB 40.201 40.201 40.671 -0.470 RESID 176 (Y): H 7.851 7.851 7.781 0.070 RESID 177 (R): N 123.397 123.397 123.283 0.114 RESID 177 (R): HA 4.211 4.211 4.424 -0.213 RESID 177 (R): CA 55.855 55.855 56.290 -0.435 RESID 177 (R): CB 31.076 31.076 31.865 -0.789 RESID 177 (R): H 8.591 8.591 9.140 -0.549 N HA C CA CB H RESID 6 (Q): -0.696 -0.095 ----- -0.336 0.453 0.267 RESID 7 (E): 1.656 0.046 ----- -0.170 1.845 -0.138 RESID 8 (E): 0.235 0.429 ----- -3.693 4.023 -0.570 RESID 9 (F): 3.972 ----- ----- ----- ----- 0.558 RESID 10 (A): 4.042 0.526 ----- -1.614 2.201 -0.622 RESID 11 (V): 3.459 -1.169 ----- 2.172 0.331 -0.065 RESID 12 (E): 0.674 -0.192 ----- 0.257 1.140 -0.037 RESID 13 (I): -1.346 0.256 ----- -1.206 0.733 0.012 RESID 14 (S): 1.662 -0.041 ----- -1.552 0.679 -0.355 RESID 15 (G): ----- ----- ----- 0.580 ----- ----- RESID 16 (T): -2.406 -0.278 ----- 0.767 -0.369 0.573 RESID 17 (T): 0.604 -0.059 ----- 0.110 -2.390 0.831 RESID 18 (V): 3.634 -0.526 ----- 1.795 -1.670 0.315 RESID 19 (T): -0.846 ----- ----- 3.590 -0.923 0.386 RESID 20 (I): -19.517 -1.115 ----- 0.061 -0.549 1.111 RESID 21 (T): -1.016 0.205 ----- 0.591 0.148 0.821 RESID 22 (C): -2.794 -1.763 ----- -1.720 12.861 0.689 RESID 23 (P): ----- -0.584 ----- 1.423 -0.394 ----- RESID 24 (S): -6.513 0.323 ----- -2.074 2.506 -0.992 RESID 25 (S): 0.115 -0.044 ----- -1.421 -0.381 -0.032 RESID 26 (G): -1.488 ----- ----- 0.222 ----- 0.307 RESID 27 (D): -4.094 -0.151 ----- 0.660 0.103 -0.171 RESID 28 (D): -2.424 -0.380 ----- 0.093 -0.615 0.270 RESID 29 (I): -1.265 0.007 ----- 0.094 -0.454 -0.267 RESID 30 (K): -1.008 0.115 ----- 0.076 1.902 0.234 RESID 31 (W): -4.001 0.649 ----- -0.255 3.469 0.041 RESID 32 (K): 1.491 -0.436 ----- -2.103 4.123 0.378 RESID 33 (P): ----- 0.093 ----- -1.121 3.760 ----- RESID 34 (D): 5.596 0.380 ----- -1.757 0.680 -0.054 RESID 35 (P): ----- -0.144 ----- 0.640 0.820 ----- RESID 36 (A): -3.171 0.014 ----- 0.400 0.036 -0.084 RESID 37 (L): 4.184 -0.543 ----- 2.316 -2.893 0.446 RESID 38 (G): 19.149 ----- ----- 0.930 ----- -0.189 RESID 39 (D): 0.328 -0.316 ----- 1.826 -2.358 0.715 RESID 40 (N): 1.942 -0.173 ----- 1.269 0.256 0.579 RESID 41 (N): 2.622 0.184 ----- -0.161 -0.578 -0.394 RESID 42 (K): 2.077 0.696 ----- -1.634 1.466 0.036 RESID 43 (Y): -3.805 -0.521 ----- 0.659 1.143 -0.779 RESID 44 (I): -3.966 0.606 ----- 1.742 4.172 -0.581 RESID 45 (I): -1.390 -0.255 ----- -0.362 1.176 0.091 RESID 46 (Q): -1.311 -0.379 ----- 1.035 -2.505 0.019 RESID 47 (N): -2.508 -0.061 ----- -0.727 -0.310 0.337 RESID 48 (H): 0.850 0.005 ----- -0.186 1.321 0.510 RESID 49 (D): 4.021 -0.464 ----- 0.748 -2.407 -0.259 RESID 50 (S): -19.379 -0.304 ----- -5.181 -1.081 -3.178 RESID 51 (S): -4.038 -0.187 ----- 0.563 -0.439 -0.473 RESID 52 (P): ----- -0.411 ----- 1.618 -0.044 ----- RESID 53 (L): 6.549 0.125 ----- 0.110 3.165 1.084 RESID 54 (T): -3.175 0.929 ----- -1.273 1.397 -0.440 RESID 55 (V): -4.445 0.467 ----- 0.353 1.304 -0.068 RESID 56 (S): -6.023 0.416 ----- -0.403 1.749 0.292 RESID 57 (C): -4.202 0.663 ----- -6.159 17.583 0.074 RESID 58 (T): -7.133 -0.052 ----- -0.385 0.538 0.472 RESID 59 (A): -1.531 -0.492 ----- 0.585 1.728 0.492 RESID 60 (G): -0.092 ----- ----- 0.764 ----- 0.536 RESID 61 (D): -2.558 -0.525 ----- 1.091 0.031 0.095 RESID 62 (Q): -1.250 -0.459 ----- 0.836 -0.800 0.222 RESID 63 (E): 1.224 -0.463 ----- -0.054 1.152 -0.513 RESID 64 (H): 0.530 -0.289 ----- 0.090 -0.609 0.379 RESID 65 (T): 6.935 -0.362 ----- 2.491 -0.939 0.099 RESID 66 (M): 5.411 0.321 ----- -2.643 -1.652 0.212 RESID 67 (Y): 2.418 -0.335 ----- -0.157 0.530 0.608 RESID 68 (L): -1.281 0.019 ----- -1.073 1.538 -0.028 RESID 69 (N): 2.538 -1.130 ----- -0.711 -2.601 -0.084 RESID 70 (A): -2.751 -0.048 ----- -1.743 -0.850 0.288 RESID 71 (K): 0.396 -0.350 ----- -0.125 -1.488 0.223 RESID 72 (V): -3.357 0.033 ----- -1.884 1.481 0.096 RESID 73 (G): -7.806 ----- ----- 0.307 ----- -0.120 RESID 74 (S): -5.829 ----- ----- -0.006 1.580 -0.063 RESID 75 (A): ----- -0.305 ----- 1.038 0.006 ----- RESID 76 (D): -1.979 -0.592 ----- 1.688 -2.627 -0.006 RESID 77 (D): ----- -0.834 ----- -0.297 ----- ----- RESID 82 (A): ----- -0.240 ----- 1.396 0.743 ----- RESID 83 (A): -2.930 0.632 ----- 1.141 ----- -0.225 RESID 96 (D): ----- -0.646 ----- 2.847 1.043 ----- RESID 97 (G): -0.236 ----- ----- 1.456 ----- -0.585 RESID 98 (S): -0.972 -0.476 ----- 1.338 -1.596 -0.346 RESID 99 (V): -2.812 -0.476 ----- 0.347 0.248 -0.668 RESID 100 (A): 4.909 -0.349 ----- 1.004 0.506 0.573 RESID 101 (K): -1.872 -0.240 ----- 0.329 1.268 0.062 RESID 102 (L): 1.073 -0.281 ----- 1.175 2.253 0.193 RESID 103 (G): -4.387 ----- ----- -0.706 ----- -0.089 RESID 104 (V): -1.432 0.104 ----- 1.682 2.326 -0.353 RESID 105 (H): ----- 0.393 ----- -0.933 5.170 ----- RESID 106 (G): 0.798 ----- ----- 0.784 ----- 0.162 RESID 107 (L): 1.350 -0.404 ----- 0.629 -2.069 -0.013 RESID 108 (S): 0.178 0.033 ----- 0.073 2.137 0.138 RESID 109 (M): -3.156 0.531 ----- -0.536 2.095 -0.167 RESID 110 (S): 3.270 -0.415 ----- 0.106 0.150 0.869 RESID 111 (V): 2.875 -0.177 ----- 1.181 -0.797 -0.345 RESID 112 (K): 2.947 -0.081 ----- 0.146 0.702 0.287 RESID 113 (E): -0.799 0.334 ----- -0.425 -0.698 -0.277 RESID 114 (V): -0.536 -0.394 ----- 1.757 1.264 0.377 RESID 115 (S): ----- -0.369 ----- -1.343 -0.007 ----- RESID 116 (G): 13.806 ----- ----- -0.271 ----- 0.596 RESID 117 (K): 1.828 -0.076 ----- 0.415 -0.502 -0.284 RESID 118 (V): 0.775 -0.631 ----- 0.699 0.677 -0.041 RESID 119 (F): -4.033 -0.434 ----- 0.045 0.286 0.481 RESID 120 (L): 3.746 0.256 ----- -1.560 0.033 0.120 RESID 121 (Q): -1.307 0.015 ----- 0.629 1.455 0.534 RESID 122 (C): 3.565 0.460 ----- -2.586 12.694 1.543 RESID 123 (Q): -5.392 -0.138 ----- -0.036 2.878 -0.489 RESID 124 (E): -5.450 -0.355 ----- -2.317 1.815 -0.308 RESID 132 (Y): 2.856 -0.162 ----- -2.099 ----- 0.186 RESID 133 (L): 4.329 -0.072 ----- 0.965 -1.379 -0.520 RESID 134 (W): -0.941 0.572 ----- -0.442 -0.125 0.487 RESID 135 (K): -10.141 0.232 ----- 1.084 1.613 0.293 RESID 136 (K): -5.880 0.252 ----- -0.981 0.898 0.760 RESID 137 (G): 5.760 ----- ----- 0.186 ----- 0.101 RESID 138 (K): 6.805 -0.024 ----- 1.079 -0.498 0.795 RESID 139 (E): 1.748 -0.265 ----- 1.774 -0.104 0.432 RESID 140 (E): -1.285 0.232 ----- -0.082 0.393 0.179 RESID 141 (L): 4.068 -0.381 ----- 1.831 -0.195 1.348 RESID 142 (G): 19.498 ----- ----- -0.300 ----- -1.350 RESID 143 (N): -2.505 1.129 ----- -1.220 1.789 0.074 RESID 144 (M): -2.337 -0.095 ----- 2.247 0.020 1.342 RESID 145 (R): 2.919 0.599 ----- 0.121 0.772 0.488 RESID 146 (Q): -3.795 0.512 ----- -0.086 0.710 0.077 RESID 147 (L): -5.834 -0.194 ----- -1.849 1.213 -0.340 RESID 148 (D): 0.225 -0.588 ----- 1.040 0.017 0.108 RESID 149 (L): 1.945 -0.453 ----- 1.102 2.224 0.928 RESID 150 (G): 2.757 ----- ----- -1.107 ----- 1.710 RESID 151 (A): -2.047 -0.444 ----- 3.006 -2.909 0.240 RESID 152 (I): 0.242 -0.986 ----- 0.422 0.809 0.147 RESID 153 (Y): -8.301 -0.394 ----- 0.799 -0.898 -0.889 RESID 154 (D): -4.379 0.043 ----- 3.120 0.977 -0.206 RESID 155 (D): -5.360 -0.538 ----- 1.690 -0.859 0.210 RESID 156 (P): ----- -0.237 ----- 0.841 -0.911 ----- RESID 157 (R): -3.005 0.531 ----- 0.202 4.754 -0.841 RESID 158 (G): -2.047 ----- ----- 0.762 ----- 0.618 RESID 159 (T): 1.481 ----- ----- 1.200 -0.032 -0.019 RESID 160 (Y): -0.174 0.214 ----- 2.561 2.943 0.822 RESID 161 (T): 0.395 0.295 ----- -0.731 2.801 0.184 RESID 162 (C): -6.053 -0.403 ----- -5.030 12.932 -0.589 RESID 163 (Q): -2.635 0.135 ----- -0.417 1.429 0.670 RESID 164 (R): 3.558 -0.100 ----- -0.784 2.020 -0.135 RESID 165 (D): -0.940 -0.027 ----- 1.625 -0.670 0.320 RESID 166 (E): -6.015 -0.215 ----- 0.078 0.292 -0.022 RESID 167 (N): -5.963 -0.038 ----- 1.408 3.296 0.157 RESID 168 (V): 4.562 -0.068 ----- -0.510 0.933 0.138 RESID 169 (N): -1.299 0.269 ----- -0.962 1.687 -0.831 RESID 170 (S): -5.763 0.021 ----- -0.321 2.572 0.094 RESID 171 (T): -4.209 0.866 ----- -0.822 2.981 0.124 RESID 172 (L): 0.471 -0.250 ----- 1.710 5.116 0.404 RESID 173 (H): ----- ----- ----- ----- -5.457 ----- RESID 176 (Y): 13.785 -0.478 ----- 2.595 -0.470 0.070 RESID 177 (R): 0.114 -0.213 ----- -0.435 -0.789 -0.549 DATA CS_STAT_INFO N RMS: 5.111 ppm Count: 134 Average Difference: 0.460 +/- 5.110 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 157 Average Difference: 0.085 +/- 0.428 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: 1.505 ppm Count: 146 Average Difference: -0.102 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 3.079 ppm Count: 130 Average Difference: -0.978 +/- 2.931 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 134 Average Difference: -0.098 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.663 45.663 46.281 -0.618 RESID 6 (Q): N 117.952 117.952 121.914 -3.962 RESID 6 (Q): HA 4.199 4.199 4.287 -0.088 RESID 6 (Q): CA 55.767 55.767 55.456 0.311 RESID 6 (Q): CB 30.183 30.183 29.365 0.818 RESID 6 (Q): H 8.143 8.143 8.556 -0.413 RESID 7 (E): N 120.150 120.150 118.106 2.044 RESID 7 (E): HA 4.090 4.090 4.140 -0.050 RESID 7 (E): CA 57.080 57.080 57.056 0.024 RESID 7 (E): CB 30.461 30.461 27.857 2.604 RESID 7 (E): H 8.468 8.468 8.692 -0.224 RESID 8 (E): N 117.498 117.498 118.098 -0.600 RESID 8 (E): HA 4.440 4.440 4.192 0.248 RESID 8 (E): CA 55.256 55.256 57.972 -2.716 RESID 8 (E): CB 33.805 33.805 30.339 3.466 RESID 8 (E): H 7.997 7.997 8.385 -0.388 RESID 9 (F): N 121.043 121.043 118.358 2.685 RESID 9 (F): H 8.459 8.459 8.244 0.215 RESID 10 (A): N 120.252 120.252 119.159 1.093 RESID 10 (A): HA 4.602 4.602 4.001 0.601 RESID 10 (A): CA 51.150 51.150 52.505 -1.355 RESID 10 (A): CB 21.300 21.300 17.289 4.011 RESID 10 (A): H 7.566 7.566 8.290 -0.724 RESID 11 (V): N 119.476 119.476 116.813 2.663 RESID 11 (V): HA 4.234 4.234 4.984 -0.750 RESID 11 (V): CA 61.953 61.953 60.846 1.107 RESID 11 (V): CB 35.067 35.067 33.140 1.927 RESID 11 (V): H 8.440 8.440 8.046 0.394 RESID 12 (E): N 126.837 126.837 127.289 -0.452 RESID 12 (E): HA 4.548 4.548 4.677 -0.129 RESID 12 (E): CA 55.013 55.013 55.069 -0.056 RESID 12 (E): CB 33.523 33.523 32.161 1.362 RESID 12 (E): H 8.787 8.787 8.795 -0.008 RESID 13 (I): N 124.712 124.712 125.626 -0.914 RESID 13 (I): HA 4.508 4.508 4.201 0.307 RESID 13 (I): CA 60.600 60.600 61.573 -0.973 RESID 13 (I): CB 39.900 39.900 38.887 1.013 RESID 13 (I): H 8.753 8.753 8.474 0.279 RESID 14 (S): N 121.782 121.782 118.227 3.555 RESID 14 (S): HA 4.607 4.607 4.580 0.027 RESID 14 (S): CA 56.398 56.398 56.952 -0.554 RESID 14 (S): CB 63.918 63.918 65.802 -1.884 RESID 14 (S): H 8.475 8.475 7.619 0.856 RESID 15 (G): CA 47.494 47.494 46.587 0.907 RESID 16 (T): N 114.515 114.515 113.087 1.428 RESID 16 (T): HA 4.197 4.197 3.956 0.241 RESID 16 (T): CA 61.600 61.600 63.644 -2.044 RESID 16 (T): CB 68.800 68.800 67.010 1.790 RESID 16 (T): H 8.636 8.636 8.270 0.366 RESID 17 (T): N 118.332 118.332 116.939 1.393 RESID 17 (T): HA 5.004 5.004 5.250 -0.246 RESID 17 (T): CA 62.095 62.095 62.456 -0.361 RESID 17 (T): CB 70.105 70.105 71.806 -1.701 RESID 17 (T): H 8.353 8.353 7.656 0.697 RESID 18 (V): N 127.794 127.794 128.345 -0.551 RESID 18 (V): HA 4.580 4.580 4.834 -0.254 RESID 18 (V): CA 61.299 61.299 59.943 1.356 RESID 18 (V): CB 34.365 34.365 34.831 -0.466 RESID 18 (V): H 8.843 8.843 8.601 0.242 RESID 19 (T): N 121.651 121.651 126.252 -4.601 RESID 19 (T): CA 62.635 62.635 61.703 0.932 RESID 19 (T): CB 69.854 69.854 70.540 -0.686 RESID 19 (T): H 8.953 8.953 8.400 0.553 RESID 20 (I): N 106.781 106.781 124.434 -17.653 RESID 20 (I): HA 4.063 4.063 4.584 -0.521 RESID 20 (I): CA 60.315 60.315 60.549 -0.234 RESID 20 (I): CB 41.200 41.200 41.135 0.065 RESID 20 (I): H 9.426 9.426 8.709 0.717 RESID 21 (T): N 121.256 121.256 123.038 -1.782 RESID 21 (T): HA 5.160 5.160 4.849 0.311 RESID 21 (T): CA 62.116 62.116 62.365 -0.249 RESID 21 (T): CB 70.105 70.105 69.922 0.183 RESID 21 (T): H 9.245 9.245 8.597 0.648 RESID 22 (C): N 123.311 123.311 125.501 -2.190 RESID 22 (C): HA 2.721 2.721 4.443 -1.722 RESID 22 (C): CA 53.933 53.933 55.317 -1.384 RESID 22 (C): CB 41.093 41.093 27.900 13.193 RESID 22 (C): H 8.930 8.930 8.190 0.740 RESID 23 (P): HA 3.670 3.670 4.244 -0.574 RESID 23 (P): CA 64.466 64.466 62.807 1.659 RESID 23 (P): CB 31.647 31.647 31.905 -0.258 RESID 24 (S): N 107.893 107.893 114.951 -7.058 RESID 24 (S): HA 4.289 4.289 3.708 0.581 RESID 24 (S): CA 58.121 58.121 60.218 -2.097 RESID 24 (S): CB 65.762 65.762 63.586 2.176 RESID 24 (S): H 6.307 6.307 7.169 -0.862 RESID 25 (S): N 113.836 113.836 113.617 0.219 RESID 25 (S): HA 4.469 4.469 4.421 0.048 RESID 25 (S): CA 57.103 57.103 58.105 -1.002 RESID 25 (S): CB 65.185 65.185 64.403 0.782 RESID 25 (S): H 8.121 8.121 8.079 0.042 RESID 26 (G): N 107.245 107.245 109.470 -2.225 RESID 26 (G): CA 45.276 45.276 45.069 0.207 RESID 26 (G): H 8.194 8.194 8.105 0.089 RESID 27 (D): N 116.002 116.002 120.356 -4.354 RESID 27 (D): HA 4.469 4.469 4.652 -0.183 RESID 27 (D): CA 55.223 55.223 55.354 -0.131 RESID 27 (D): CB 41.908 41.908 41.507 0.401 RESID 27 (D): H 8.186 8.186 8.382 -0.196 RESID 28 (D): N 117.805 117.805 120.083 -2.278 RESID 28 (D): HA 4.505 4.505 4.830 -0.325 RESID 28 (D): CA 53.814 53.814 53.820 -0.006 RESID 28 (D): CB 40.890 40.890 41.814 -0.924 RESID 28 (D): H 8.319 8.319 8.183 0.136 RESID 29 (I): N 120.506 120.506 121.588 -1.082 RESID 29 (I): HA 4.190 4.190 4.497 -0.307 RESID 29 (I): CA 61.156 61.156 60.096 1.060 RESID 29 (I): CB 38.367 38.367 39.142 -0.775 RESID 29 (I): H 7.913 7.913 8.195 -0.282 RESID 30 (K): N 125.490 125.490 127.237 -1.747 RESID 30 (K): HA 4.766 4.766 4.616 0.150 RESID 30 (K): CA 54.753 54.753 54.595 0.158 RESID 30 (K): CB 35.485 35.485 33.404 2.081 RESID 30 (K): H 8.177 8.177 8.005 0.172 RESID 31 (W): N 121.968 121.968 125.119 -3.151 RESID 31 (W): HA 5.298 5.298 4.665 0.633 RESID 31 (W): CA 57.573 57.573 57.406 0.167 RESID 31 (W): CB 34.076 34.076 30.770 3.306 RESID 31 (W): H 8.752 8.752 8.762 -0.010 RESID 32 (K): N 118.343 118.343 119.055 -0.712 RESID 32 (K): HA 4.223 4.223 4.738 -0.515 RESID 32 (K): CA 54.597 54.597 56.303 -1.706 RESID 32 (K): CB 35.485 35.485 30.796 4.689 RESID 32 (K): H 8.876 8.876 8.553 0.323 RESID 33 (P): HA 4.297 4.297 4.174 0.123 RESID 33 (P): CA 64.292 64.292 65.249 -0.957 RESID 33 (P): CB 35.492 35.492 31.716 3.776 RESID 34 (D): N 119.044 119.044 114.502 4.542 RESID 34 (D): HA 5.342 5.342 5.009 0.333 RESID 34 (D): CA 50.951 50.951 53.102 -2.151 RESID 34 (D): CB 42.122 42.122 42.464 -0.342 RESID 34 (D): H 8.039 8.039 8.124 -0.085 RESID 35 (P): HA 4.334 4.334 4.441 -0.107 RESID 35 (P): CA 65.137 65.137 64.669 0.468 RESID 35 (P): CB 32.892 32.892 32.109 0.783 RESID 36 (A): N 117.764 117.764 120.140 -2.376 RESID 36 (A): HA 4.127 4.127 4.089 0.038 RESID 36 (A): CA 54.475 54.475 53.955 0.520 RESID 36 (A): CB 18.915 18.915 18.979 -0.063 RESID 36 (A): H 8.126 8.126 7.804 0.322 RESID 37 (L): N 115.927 115.927 112.171 3.756 RESID 37 (L): HA 3.920 3.920 4.445 -0.525 RESID 37 (L): CA 55.427 55.427 52.894 2.533 RESID 37 (L): CB 38.577 38.577 40.804 -2.227 RESID 37 (L): H 7.576 7.576 7.139 0.437 RESID 38 (G): N 127.283 127.283 107.626 19.657 RESID 38 (G): CA 45.399 45.399 43.922 1.477 RESID 38 (G): H 7.341 7.341 7.371 -0.030 RESID 39 (D): N 122.925 122.925 122.503 0.422 RESID 39 (D): HA 4.559 4.559 4.720 -0.161 RESID 39 (D): CA 53.733 53.733 53.135 0.599 RESID 39 (D): CB 42.088 42.088 43.643 -1.555 RESID 39 (D): H 9.095 9.095 8.052 1.043 RESID 40 (N): N 122.444 122.444 119.160 3.284 RESID 40 (N): HA 4.325 4.325 4.566 -0.241 RESID 40 (N): CA 56.339 56.339 55.268 1.071 RESID 40 (N): CB 38.437 38.437 38.345 0.092 RESID 40 (N): H 9.267 9.267 8.642 0.625 RESID 41 (N): N 119.328 119.328 118.083 1.245 RESID 41 (N): HA 4.434 4.434 4.220 0.214 RESID 41 (N): CA 55.053 55.053 55.036 0.017 RESID 41 (N): CB 37.768 37.768 38.262 -0.494 RESID 41 (N): H 8.661 8.661 9.136 -0.475 RESID 42 (K): N 119.592 119.592 116.109 3.483 RESID 42 (K): HA 5.586 5.586 5.380 0.206 RESID 42 (K): CA 54.984 54.984 55.991 -1.007 RESID 42 (K): CB 36.822 36.822 36.846 -0.024 RESID 42 (K): H 8.195 8.195 7.920 0.275 RESID 43 (Y): N 123.577 123.577 121.604 1.973 RESID 43 (Y): HA 3.775 3.775 4.276 -0.501 RESID 43 (Y): CA 57.373 57.373 56.318 1.055 RESID 43 (Y): CB 40.262 40.262 40.130 0.132 RESID 43 (Y): H 8.661 8.661 8.988 -0.327 RESID 44 (I): N 124.735 124.735 127.945 -3.210 RESID 44 (I): HA 4.559 4.559 4.024 0.535 RESID 44 (I): CA 61.213 61.213 59.706 1.507 RESID 44 (I): CB 40.192 40.192 36.604 3.588 RESID 44 (I): H 7.239 7.239 8.158 -0.919 RESID 45 (I): N 126.245 126.245 129.329 -3.084 RESID 45 (I): HA 3.874 3.874 4.095 -0.221 RESID 45 (I): CA 60.552 60.552 60.902 -0.350 RESID 45 (I): CB 39.520 39.520 38.199 1.321 RESID 45 (I): H 8.984 8.984 8.102 0.882 RESID 46 (Q): N 122.581 122.581 125.245 -2.664 RESID 46 (Q): HA 4.199 4.199 4.946 -0.747 RESID 46 (Q): CA 56.207 56.207 54.967 1.240 RESID 46 (Q): CB 30.136 30.136 32.398 -2.262 RESID 46 (Q): H 8.356 8.356 8.489 -0.133 RESID 47 (N): N 116.902 116.902 118.146 -1.244 RESID 47 (N): HA 4.208 4.208 4.298 -0.090 RESID 47 (N): CA 53.420 53.420 54.605 -1.185 RESID 47 (N): CB 37.945 37.945 37.936 0.009 RESID 47 (N): H 9.115 9.115 8.877 0.238 RESID 48 (H): N 117.711 117.711 118.428 -0.717 RESID 48 (H): HA 4.352 4.352 4.486 -0.134 RESID 48 (H): CA 57.673 57.673 56.471 1.202 RESID 48 (H): CB 32.048 32.048 31.088 0.960 RESID 48 (H): H 8.727 8.727 8.126 0.601 RESID 49 (D): N 124.049 124.049 119.880 4.169 RESID 49 (D): HA 4.199 4.199 4.628 -0.429 RESID 49 (D): CA 53.810 53.810 53.424 0.386 RESID 49 (D): CB 41.232 41.232 42.929 -1.697 RESID 49 (D): H 7.339 7.339 7.445 -0.106 RESID 50 (S): N 100.425 100.425 116.649 -16.224 RESID 50 (S): HA 4.100 4.100 4.911 -0.811 RESID 50 (S): CA 54.542 54.542 58.788 -4.247 RESID 50 (S): CB 61.489 61.489 63.145 -1.656 RESID 50 (S): H 5.420 5.420 8.407 -2.987 RESID 51 (S): N 115.785 115.785 119.384 -3.599 RESID 51 (S): HA 4.619 4.619 4.761 -0.142 RESID 51 (S): CA 57.320 57.320 57.587 -0.267 RESID 51 (S): CB 63.171 63.171 64.125 -0.954 RESID 51 (S): H 7.543 7.543 8.118 -0.575 RESID 52 (P): HA 4.443 4.443 4.818 -0.375 RESID 52 (P): CA 63.741 63.741 62.267 1.474 RESID 52 (P): CB 32.821 32.821 32.682 0.139 RESID 53 (L): N 120.506 120.506 114.396 6.110 RESID 53 (L): HA 4.525 4.525 4.383 0.142 RESID 53 (L): CA 54.700 54.700 54.556 0.144 RESID 53 (L): CB 46.300 46.300 43.861 2.439 RESID 53 (L): H 8.243 8.243 7.425 0.819 RESID 54 (T): N 116.375 116.375 118.623 -2.248 RESID 54 (T): HA 5.307 5.307 4.362 0.945 RESID 54 (T): CA 61.956 61.956 63.272 -1.316 RESID 54 (T): CB 70.170 70.170 69.148 1.022 RESID 54 (T): H 7.839 7.839 8.381 -0.542 RESID 55 (V): N 123.311 123.311 128.901 -5.590 RESID 55 (V): HA 4.766 4.766 4.270 0.496 RESID 55 (V): CA 59.677 59.677 60.211 -0.534 RESID 55 (V): CB 35.987 35.987 34.271 1.716 RESID 55 (V): H 8.941 8.941 9.022 -0.081 RESID 56 (S): N 115.664 115.664 122.472 -6.808 RESID 56 (S): HA 5.811 5.811 5.298 0.513 RESID 56 (S): CA 56.606 56.606 57.212 -0.605 RESID 56 (S): CB 67.712 67.712 64.951 2.761 RESID 56 (S): H 8.748 8.748 8.454 0.294 RESID 57 (C): N 113.093 113.093 117.395 -4.302 RESID 57 (C): HA 4.956 4.956 4.314 0.642 RESID 57 (C): CA 53.136 53.136 58.904 -5.768 RESID 57 (C): CB 48.859 48.859 30.890 17.970 RESID 57 (C): H 8.766 8.766 8.389 0.377 RESID 58 (T): N 115.221 115.221 123.319 -8.098 RESID 58 (T): HA 4.829 4.829 4.997 -0.168 RESID 58 (T): CA 61.394 61.394 61.871 -0.477 RESID 58 (T): CB 70.872 70.872 70.331 0.541 RESID 58 (T): H 8.440 8.440 8.108 0.332 RESID 59 (A): N 128.540 128.540 129.557 -1.017 RESID 59 (A): HA 4.442 4.442 4.951 -0.509 RESID 59 (A): CA 50.661 50.661 50.128 0.533 RESID 59 (A): CB 21.230 21.230 19.863 1.367 RESID 59 (A): H 8.489 8.489 7.857 0.632 RESID 60 (G): N 114.199 114.199 114.493 -0.294 RESID 60 (G): CA 47.668 47.668 47.010 0.658 RESID 60 (G): H 9.072 9.072 8.688 0.384 RESID 61 (D): N 122.847 122.847 124.986 -2.139 RESID 61 (D): HA 4.352 4.352 4.860 -0.508 RESID 61 (D): CA 54.605 54.605 53.356 1.248 RESID 61 (D): CB 41.278 41.278 41.410 -0.132 RESID 61 (D): H 8.553 8.553 8.418 0.135 RESID 62 (Q): N 117.800 117.800 118.481 -0.681 RESID 62 (Q): HA 4.190 4.190 4.606 -0.416 RESID 62 (Q): CA 55.357 55.357 54.586 0.771 RESID 62 (Q): CB 31.276 31.276 32.210 -0.934 RESID 62 (Q): H 7.703 7.703 7.587 0.116 RESID 63 (E): N 123.165 123.165 121.339 1.826 RESID 63 (E): HA 4.640 4.640 5.275 -0.635 RESID 63 (E): CA 55.465 55.465 55.427 0.038 RESID 63 (E): CB 32.603 32.603 31.836 0.767 RESID 63 (E): H 8.143 8.143 8.705 -0.562 RESID 64 (H): N 125.182 125.182 124.322 0.860 RESID 64 (H): HA 4.764 4.764 4.952 -0.188 RESID 64 (H): CA 55.277 55.277 55.012 0.265 RESID 64 (H): CB 33.100 33.100 33.852 -0.752 RESID 64 (H): H 8.925 8.925 8.758 0.167 RESID 65 (T): N 120.044 120.044 113.108 6.936 RESID 65 (T): HA 4.996 4.996 5.533 -0.537 RESID 65 (T): CA 63.303 63.303 60.554 2.749 RESID 65 (T): CB 71.145 71.145 71.911 -0.766 RESID 65 (T): H 9.376 9.376 9.260 0.116 RESID 66 (M): N 126.414 126.414 120.650 5.764 RESID 66 (M): HA 5.512 5.512 5.026 0.486 RESID 66 (M): CA 52.610 52.610 55.245 -2.635 RESID 66 (M): CB 36.065 36.065 37.505 -1.440 RESID 66 (M): H 9.422 9.422 9.174 0.248 RESID 67 (Y): N 124.879 124.879 124.146 0.733 RESID 67 (Y): HA 4.807 4.807 5.135 -0.328 RESID 67 (Y): CA 57.601 57.601 57.495 0.107 RESID 67 (Y): CB 40.700 40.700 39.282 1.418 RESID 67 (Y): H 9.023 9.023 8.175 0.848 RESID 68 (L): N 127.991 127.991 129.069 -1.078 RESID 68 (L): HA 4.783 4.783 4.608 0.175 RESID 68 (L): CA 52.795 52.795 54.227 -1.432 RESID 68 (L): CB 44.966 44.966 42.537 2.429 RESID 68 (L): H 8.714 8.714 8.780 -0.066 RESID 69 (N): N 125.992 125.992 123.672 2.320 RESID 69 (N): HA 4.458 4.458 5.509 -1.051 RESID 69 (N): CA 51.307 51.307 51.931 -0.624 RESID 69 (N): CB 37.896 37.896 40.202 -2.306 RESID 69 (N): H 8.369 8.369 8.298 0.071 RESID 70 (A): N 122.336 122.336 125.028 -2.692 RESID 70 (A): HA 4.712 4.712 4.741 -0.029 RESID 70 (A): CA 50.121 50.121 52.032 -1.911 RESID 70 (A): CB 21.166 21.166 22.038 -0.872 RESID 70 (A): H 8.581 8.581 8.141 0.440 RESID 71 (K): N 120.661 120.661 120.118 0.543 RESID 71 (K): HA 4.307 4.307 4.742 -0.435 RESID 71 (K): CA 54.956 54.956 55.022 -0.066 RESID 71 (K): CB 32.867 32.867 34.240 -1.373 RESID 71 (K): H 8.558 8.558 8.585 -0.027 RESID 72 (V): N 114.526 114.526 118.784 -4.258 RESID 72 (V): HA 4.379 4.379 4.333 0.046 RESID 72 (V): CA 59.763 59.763 60.559 -0.796 RESID 72 (V): CB 34.225 34.225 32.028 2.197 RESID 72 (V): H 8.384 8.384 8.224 0.160 RESID 73 (G): N 107.198 107.198 115.801 -8.603 RESID 73 (G): CA 45.354 45.354 44.908 0.445 RESID 73 (G): H 8.036 8.036 8.112 -0.076 RESID 74 (S): N 113.743 113.743 119.671 -5.928 RESID 74 (S): CA 58.043 58.043 57.644 0.399 RESID 74 (S): CB 64.622 64.622 62.405 2.217 RESID 74 (S): H 8.292 8.292 8.436 -0.144 RESID 75 (A): HA 4.145 4.145 4.478 -0.333 RESID 75 (A): CA 53.630 53.630 53.514 0.116 RESID 75 (A): CB 19.565 19.565 19.244 0.321 RESID 76 (D): N 117.216 117.216 120.270 -3.054 RESID 76 (D): HA 4.400 4.400 4.674 -0.274 RESID 76 (D): CA 55.110 55.110 55.861 -0.751 RESID 76 (D): CB 41.466 41.466 41.384 0.082 RESID 76 (D): H 8.189 8.189 8.587 -0.398 RESID 77 (D): HA 4.101 4.101 4.538 -0.437 RESID 77 (D): CA 53.040 53.040 55.378 -2.338 RESID 82 (A): HA 4.073 4.073 4.487 -0.414 RESID 82 (A): CA 53.462 53.462 51.587 1.875 RESID 82 (A): CB 19.492 19.492 20.314 -0.822 RESID 83 (A): N 120.555 120.555 123.334 -2.779 RESID 83 (A): HA 4.922 4.922 4.182 0.740 RESID 83 (A): CA 53.158 53.158 52.691 0.467 RESID 83 (A): H 8.048 8.048 8.230 -0.182 RESID 96 (D): HA 4.101 4.101 4.707 -0.606 RESID 96 (D): CA 56.270 56.270 54.347 1.923 RESID 96 (D): CB 42.369 42.369 41.697 0.672 RESID 97 (G): N 106.760 106.760 109.057 -2.297 RESID 97 (G): CA 45.934 45.934 44.834 1.099 RESID 97 (G): H 8.313 8.313 7.907 0.406 RESID 98 (S): N 114.252 114.252 114.164 0.088 RESID 98 (S): HA 4.281 4.281 4.295 -0.014 RESID 98 (S): CA 59.061 59.061 58.742 0.319 RESID 98 (S): CB 64.152 64.152 63.689 0.463 RESID 98 (S): H 8.179 8.179 8.328 -0.149 RESID 99 (V): N 119.765 119.765 125.449 -5.684 RESID 99 (V): HA 3.993 3.993 4.225 -0.232 RESID 99 (V): CA 62.728 62.728 61.788 0.940 RESID 99 (V): CB 32.891 32.891 31.385 1.506 RESID 99 (V): H 7.978 7.978 8.272 -0.294 RESID 100 (A): N 126.348 126.348 125.091 1.257 RESID 100 (A): HA 4.119 4.119 4.180 -0.061 RESID 100 (A): CA 52.933 52.933 52.934 -0.001 RESID 100 (A): CB 20.172 20.172 17.733 2.438 RESID 100 (A): H 8.244 8.244 8.130 0.114 RESID 101 (K): N 118.495 118.495 121.244 -2.749 RESID 101 (K): HA 4.227 4.227 4.418 -0.191 RESID 101 (K): CA 56.279 56.279 56.073 0.206 RESID 101 (K): CB 33.917 33.917 32.727 1.190 RESID 101 (K): H 8.105 8.105 8.216 -0.111 RESID 102 (L): N 123.225 123.225 122.342 0.883 RESID 102 (L): HA 4.240 4.240 4.442 -0.202 RESID 102 (L): CA 55.200 55.200 54.364 0.836 RESID 102 (L): CB 43.033 43.033 42.035 0.998 RESID 102 (L): H 8.308 8.308 7.924 0.384 RESID 103 (G): N 108.552 108.552 111.135 -2.583 RESID 103 (G): CA 45.287 45.287 45.458 -0.171 RESID 103 (G): H 8.286 8.286 8.018 0.268 RESID 104 (V): N 118.898 118.898 117.619 1.279 RESID 104 (V): HA 4.386 4.386 3.923 0.463 RESID 104 (V): CA 62.978 62.978 64.515 -1.537 RESID 104 (V): CB 32.901 32.901 31.982 0.919 RESID 104 (V): H 7.845 7.845 8.118 -0.273 RESID 105 (H): HA 4.697 4.697 4.759 -0.062 RESID 105 (H): CA 55.848 55.848 55.318 0.530 RESID 105 (H): CB 32.961 32.961 29.628 3.333 RESID 106 (G): N 108.707 108.707 107.856 0.851 RESID 106 (G): CA 45.687 45.687 44.895 0.792 RESID 106 (G): H 8.318 8.318 7.446 0.872 RESID 107 (L): N 121.670 121.670 122.668 -0.998 RESID 107 (L): HA 4.402 4.402 4.456 -0.054 RESID 107 (L): CA 55.497 55.497 55.492 0.005 RESID 107 (L): CB 43.632 43.632 41.913 1.720 RESID 107 (L): H 8.191 8.191 8.501 -0.310 RESID 108 (S): N 118.838 118.838 120.565 -1.727 RESID 108 (S): HA 4.704 4.704 4.657 0.047 RESID 108 (S): CA 57.430 57.430 57.608 -0.178 RESID 108 (S): CB 65.954 65.954 64.628 1.326 RESID 108 (S): H 8.523 8.523 8.464 0.059 RESID 109 (M): N 123.671 123.671 124.312 -0.641 RESID 109 (M): HA 5.118 5.118 4.871 0.247 RESID 109 (M): CA 55.146 55.146 55.299 -0.153 RESID 109 (M): CB 35.799 35.799 34.970 0.829 RESID 109 (M): H 8.351 8.351 8.402 -0.051 RESID 110 (S): N 118.211 118.211 115.281 2.930 RESID 110 (S): HA 4.668 4.668 5.107 -0.439 RESID 110 (S): CA 57.103 57.103 57.144 -0.041 RESID 110 (S): CB 66.659 66.659 67.231 -0.572 RESID 110 (S): H 9.061 9.061 8.390 0.671 RESID 111 (V): N 119.042 119.042 118.343 0.699 RESID 111 (V): HA 4.290 4.290 4.907 -0.617 RESID 111 (V): CA 61.166 61.166 59.363 1.803 RESID 111 (V): CB 33.733 33.733 33.558 0.175 RESID 111 (V): H 7.923 7.923 8.308 -0.385 RESID 112 (K): N 126.477 126.477 124.223 2.254 RESID 112 (K): HA 4.506 4.506 4.588 -0.082 RESID 112 (K): CA 54.832 54.832 54.473 0.359 RESID 112 (K): CB 35.955 35.955 35.136 0.819 RESID 112 (K): H 9.181 9.181 9.023 0.158 RESID 113 (E): N 121.962 121.962 123.327 -1.365 RESID 113 (E): HA 5.236 5.236 4.992 0.244 RESID 113 (E): CA 54.795 54.795 55.438 -0.643 RESID 113 (E): CB 30.714 30.714 30.928 -0.214 RESID 113 (E): H 8.410 8.410 8.673 -0.263 RESID 114 (V): N 122.453 122.453 123.742 -1.289 RESID 114 (V): HA 4.160 4.160 4.557 -0.397 RESID 114 (V): CA 61.646 61.646 59.798 1.848 RESID 114 (V): CB 35.564 35.564 34.349 1.216 RESID 114 (V): H 8.744 8.744 8.254 0.490 RESID 115 (S): HA 3.884 3.884 4.190 -0.306 RESID 115 (S): CA 58.726 58.726 60.008 -1.282 RESID 115 (S): CB 62.588 62.588 62.667 -0.079 RESID 116 (G): N 126.353 126.353 112.518 13.835 RESID 116 (G): CA 45.766 45.766 45.965 -0.199 RESID 116 (G): H 8.744 8.744 8.164 0.580 RESID 117 (K): N 120.735 120.735 119.193 1.542 RESID 117 (K): HA 4.600 4.600 4.713 -0.113 RESID 117 (K): CA 55.273 55.273 54.818 0.455 RESID 117 (K): CB 36.333 36.333 36.818 -0.485 RESID 117 (K): H 7.934 7.934 8.169 -0.235 RESID 118 (V): N 117.642 117.642 116.509 1.133 RESID 118 (V): HA 4.157 4.157 5.015 -0.858 RESID 118 (V): CA 61.745 61.745 60.779 0.966 RESID 118 (V): CB 33.627 33.627 33.475 0.152 RESID 118 (V): H 7.619 7.619 7.731 -0.112 RESID 119 (F): N 121.052 121.052 125.144 -4.092 RESID 119 (F): HA 5.213 5.213 5.489 -0.276 RESID 119 (F): CA 55.468 55.468 55.448 0.020 RESID 119 (F): CB 42.987 42.987 41.893 1.094 RESID 119 (F): H 8.860 8.860 8.467 0.393 RESID 120 (L): N 117.758 117.758 117.821 -0.063 RESID 120 (L): HA 5.102 5.102 5.199 -0.097 RESID 120 (L): CA 52.993 52.993 54.095 -1.102 RESID 120 (L): CB 44.439 44.439 47.041 -2.602 RESID 120 (L): H 8.576 8.576 8.823 -0.247 RESID 121 (Q): N 116.064 116.064 117.634 -1.570 RESID 121 (Q): HA 4.289 4.289 5.023 -0.734 RESID 121 (Q): CA 54.980 54.980 55.386 -0.406 RESID 121 (Q): CB 33.042 33.042 32.752 0.290 RESID 121 (Q): H 8.481 8.481 8.244 0.237 RESID 122 (C): N 120.052 120.052 117.431 2.621 RESID 122 (C): HA 5.240 5.240 4.898 0.342 RESID 122 (C): CA 54.865 54.865 56.869 -2.004 RESID 122 (C): CB 44.500 44.500 31.384 13.116 RESID 122 (C): H 9.203 9.203 8.110 1.093 RESID 123 (Q): N 115.174 115.174 121.709 -6.535 RESID 123 (Q): HA 4.421 4.421 4.499 -0.078 RESID 123 (Q): CA 55.682 55.682 55.257 0.425 RESID 123 (Q): CB 32.613 32.613 29.910 2.703 RESID 123 (Q): H 8.106 8.106 8.475 -0.369 RESID 124 (E): N 120.534 120.534 125.176 -4.642 RESID 124 (E): HA 4.148 4.148 4.291 -0.143 RESID 124 (E): CA 55.960 55.960 56.595 -0.635 RESID 124 (E): CB 32.752 32.752 30.931 1.821 RESID 124 (E): H 8.578 8.578 8.687 -0.109 RESID 132 (Y): N 122.981 122.981 116.800 6.181 RESID 132 (Y): HA 4.392 4.392 4.291 0.101 RESID 132 (Y): CA 55.015 55.015 58.668 -3.653 RESID 132 (Y): H 8.286 8.286 8.496 -0.210 RESID 133 (L): N 122.894 122.894 122.930 -0.036 RESID 133 (L): HA 4.608 4.608 4.590 0.017 RESID 133 (L): CA 55.155 55.155 54.251 0.904 RESID 133 (L): CB 43.071 43.071 41.426 1.645 RESID 133 (L): H 8.102 8.102 8.699 -0.597 RESID 134 (W): N 125.713 125.713 128.202 -2.489 RESID 134 (W): HA 5.518 5.518 5.387 0.131 RESID 134 (W): CA 56.406 56.406 55.499 0.907 RESID 134 (W): CB 32.329 32.329 32.593 -0.264 RESID 134 (W): H 8.763 8.763 8.650 0.113 RESID 135 (K): N 118.492 118.492 128.880 -10.388 RESID 135 (K): HA 5.229 5.229 5.065 0.164 RESID 135 (K): CA 55.041 55.041 54.038 1.002 RESID 135 (K): CB 38.016 38.016 36.207 1.809 RESID 135 (K): H 9.321 9.321 8.857 0.464 RESID 136 (K): N 121.232 121.232 126.865 -5.633 RESID 136 (K): HA 4.691 4.691 4.706 -0.015 RESID 136 (K): CA 55.145 55.145 56.003 -0.858 RESID 136 (K): CB 35.015 35.015 34.229 0.786 RESID 136 (K): H 8.509 8.509 7.960 0.549 RESID 137 (G): N 116.933 116.933 111.016 5.917 RESID 137 (G): CA 47.469 47.469 47.224 0.245 RESID 137 (G): H 8.641 8.641 8.540 0.101 RESID 138 (K): N 124.712 124.712 118.644 6.068 RESID 138 (K): HA 4.426 4.426 4.429 -0.003 RESID 138 (K): CA 57.174 57.174 56.035 1.139 RESID 138 (K): CB 33.087 33.087 33.505 -0.418 RESID 138 (K): H 8.963 8.963 8.182 0.781 RESID 139 (E): N 120.229 120.229 118.489 1.740 RESID 139 (E): HA 4.173 4.173 4.433 -0.260 RESID 139 (E): CA 56.264 56.264 54.682 1.582 RESID 139 (E): CB 31.206 31.206 31.252 -0.045 RESID 139 (E): H 8.011 8.011 7.655 0.356 RESID 140 (E): N 123.311 123.311 124.831 -1.520 RESID 140 (E): HA 4.218 4.218 3.978 0.240 RESID 140 (E): CA 57.686 57.686 57.855 -0.169 RESID 140 (E): CB 30.504 30.504 30.095 0.409 RESID 140 (E): H 8.811 8.811 8.652 0.159 RESID 141 (L): N 121.782 121.782 117.850 3.932 RESID 141 (L): HA 4.452 4.452 4.820 -0.368 RESID 141 (L): CA 55.216 55.216 53.432 1.784 RESID 141 (L): CB 43.211 43.211 43.293 -0.082 RESID 141 (L): H 9.291 9.291 7.934 1.357 RESID 142 (G): N 125.924 125.924 106.064 19.860 RESID 142 (G): CA 44.571 44.571 44.791 -0.220 RESID 142 (G): H 7.060 7.060 8.388 -1.328 RESID 143 (N): N 117.181 117.181 119.911 -2.730 RESID 143 (N): HA 5.902 5.902 5.114 0.788 RESID 143 (N): CA 52.908 52.908 54.363 -1.455 RESID 143 (N): CB 40.333 40.333 39.023 1.310 RESID 143 (N): H 8.472 8.472 8.366 0.106 RESID 144 (M): N 117.970 117.970 121.013 -3.043 RESID 144 (M): HA 4.747 4.747 4.759 -0.012 RESID 144 (M): CA 56.085 56.085 54.082 2.003 RESID 144 (M): CB 36.425 36.425 36.496 -0.071 RESID 144 (M): H 9.270 9.270 8.476 0.794 RESID 145 (R): N 125.032 125.032 119.067 5.965 RESID 145 (R): HA 4.275 4.275 3.879 0.396 RESID 145 (R): CA 58.881 58.881 57.431 1.450 RESID 145 (R): CB 31.307 31.307 30.336 0.971 RESID 145 (R): H 9.085 9.085 8.472 0.613 RESID 146 (Q): N 112.668 112.668 117.601 -4.933 RESID 146 (Q): HA 4.904 4.904 4.038 0.866 RESID 146 (Q): CA 54.355 54.355 54.055 0.300 RESID 146 (Q): CB 31.933 31.933 31.946 -0.013 RESID 146 (Q): H 7.599 7.599 7.466 0.133 RESID 147 (L): N 122.152 122.152 125.716 -3.564 RESID 147 (L): HA 4.023 4.023 4.115 -0.092 RESID 147 (L): CA 53.221 53.221 55.328 -2.107 RESID 147 (L): CB 43.702 43.702 42.387 1.315 RESID 147 (L): H 8.130 8.130 8.209 -0.079 RESID 148 (D): N 124.520 124.520 126.715 -2.195 RESID 148 (D): HA 3.921 3.921 4.466 -0.545 RESID 148 (D): CA 53.321 53.321 52.953 0.368 RESID 148 (D): CB 41.456 41.456 41.145 0.311 RESID 148 (D): H 8.008 8.008 8.135 -0.127 RESID 149 (L): N 124.941 124.941 122.432 2.509 RESID 149 (L): HA 3.913 3.913 4.579 -0.666 RESID 149 (L): CA 54.188 54.188 53.011 1.177 RESID 149 (L): CB 42.298 42.298 40.561 1.737 RESID 149 (L): H 8.790 8.790 8.005 0.785 RESID 150 (G): N 108.901 108.901 105.769 3.132 RESID 150 (G): CA 44.530 44.530 45.603 -1.073 RESID 150 (G): H 8.744 8.744 7.013 1.731 RESID 151 (A): N 118.338 118.338 120.170 -1.832 RESID 151 (A): HA 4.234 4.234 4.652 -0.418 RESID 151 (A): CA 52.370 52.370 49.300 3.070 RESID 151 (A): CB 19.150 19.150 22.034 -2.884 RESID 151 (A): H 8.167 8.167 7.970 0.197 RESID 152 (I): N 121.825 121.825 121.115 0.710 RESID 152 (I): HA 2.910 2.910 3.941 -1.031 RESID 152 (I): CA 65.565 65.565 65.037 0.528 RESID 152 (I): CB 39.588 39.588 38.747 0.841 RESID 152 (I): H 8.269 8.269 8.063 0.206 RESID 153 (Y): N 109.544 109.544 117.922 -8.378 RESID 153 (Y): HA 4.119 4.119 4.518 -0.399 RESID 153 (Y): CA 59.598 59.598 58.487 1.111 RESID 153 (Y): CB 37.358 37.358 38.276 -0.918 RESID 153 (Y): H 6.757 6.757 7.749 -0.992 RESID 154 (D): N 117.255 117.255 121.602 -4.347 RESID 154 (D): HA 4.704 4.704 4.633 0.071 RESID 154 (D): CA 54.897 54.897 52.386 2.510 RESID 154 (D): CB 40.733 40.733 39.661 1.072 RESID 154 (D): H 7.092 7.092 7.338 -0.246 RESID 155 (D): N 115.759 115.759 121.110 -5.351 RESID 155 (D): HA 4.233 4.233 4.779 -0.546 RESID 155 (D): CA 55.500 55.500 53.749 1.751 RESID 155 (D): CB 39.467 39.467 40.175 -0.708 RESID 155 (D): H 7.855 7.855 7.631 0.224 RESID 156 (P): HA 4.151 4.151 4.385 -0.234 RESID 156 (P): CA 64.485 64.485 63.391 1.094 RESID 156 (P): CB 31.692 31.692 32.571 -0.879 RESID 157 (R): N 115.980 115.980 120.394 -4.414 RESID 157 (R): HA 5.141 5.141 4.577 0.564 RESID 157 (R): CA 54.793 54.793 55.486 -0.693 RESID 157 (R): CB 34.607 34.607 30.749 3.858 RESID 157 (R): H 7.888 7.888 8.773 -0.885 RESID 158 (G): N 106.901 106.901 105.681 1.220 RESID 158 (G): CA 45.611 45.611 44.364 1.247 RESID 158 (G): H 8.344 8.344 7.697 0.647 RESID 159 (T): N 116.699 116.699 115.278 1.421 RESID 159 (T): CA 63.319 63.319 61.947 1.372 RESID 159 (T): CB 69.870 69.870 70.001 -0.131 RESID 159 (T): H 8.228 8.228 8.203 0.025 RESID 160 (Y): N 123.979 123.979 122.762 1.217 RESID 160 (Y): HA 5.354 5.354 5.389 -0.035 RESID 160 (Y): CA 57.629 57.629 55.090 2.539 RESID 160 (Y): CB 43.854 43.854 41.349 2.505 RESID 160 (Y): H 8.782 8.782 8.037 0.745 RESID 161 (T): N 115.752 115.752 115.876 -0.124 RESID 161 (T): HA 5.509 5.509 5.214 0.295 RESID 161 (T): CA 61.354 61.354 61.850 -0.496 RESID 161 (T): CB 73.921 73.921 71.141 2.780 RESID 161 (T): H 9.096 9.096 8.989 0.107 RESID 162 (C): N 119.476 119.476 125.649 -6.173 RESID 162 (C): HA 4.533 4.533 5.619 -1.086 RESID 162 (C): CA 52.737 52.737 56.908 -4.171 RESID 162 (C): CB 43.843 43.843 30.745 13.098 RESID 162 (C): H 8.580 8.580 9.171 -0.591 RESID 163 (Q): N 120.977 120.977 123.383 -2.406 RESID 163 (Q): HA 4.948 4.948 4.505 0.443 RESID 163 (Q): CA 55.216 55.216 55.230 -0.014 RESID 163 (Q): CB 33.242 33.242 32.741 0.501 RESID 163 (Q): H 9.218 9.218 8.288 0.930 RESID 164 (R): N 123.963 123.963 120.319 3.644 RESID 164 (R): HA 4.218 4.218 4.317 -0.099 RESID 164 (R): CA 57.103 57.103 57.779 -0.676 RESID 164 (R): CB 32.737 32.737 30.980 1.757 RESID 164 (R): H 8.546 8.546 8.408 0.138 RESID 165 (D): N 115.195 115.195 113.704 1.491 RESID 165 (D): HA 4.669 4.669 4.775 -0.106 RESID 165 (D): CA 53.932 53.932 52.169 1.763 RESID 165 (D): CB 41.643 41.643 42.929 -1.286 RESID 165 (D): H 8.040 8.040 7.573 0.467 RESID 166 (E): N 113.922 113.922 119.228 -5.306 RESID 166 (E): HA 3.749 3.749 3.936 -0.187 RESID 166 (E): CA 59.194 59.194 59.644 -0.450 RESID 166 (E): CB 29.486 29.486 29.661 -0.175 RESID 166 (E): H 8.745 8.745 8.730 0.015 RESID 167 (N): N 113.556 113.556 117.819 -4.263 RESID 167 (N): HA 4.600 4.600 4.633 -0.033 RESID 167 (N): CA 54.283 54.283 52.994 1.289 RESID 167 (N): CB 40.577 40.577 36.593 3.984 RESID 167 (N): H 8.540 8.540 8.462 0.078 RESID 168 (V): N 120.903 120.903 114.489 6.414 RESID 168 (V): HA 3.942 3.942 3.791 0.151 RESID 168 (V): CA 63.171 63.171 63.670 -0.499 RESID 168 (V): CB 32.901 32.901 32.000 0.901 RESID 168 (V): H 7.818 7.818 7.653 0.165 RESID 169 (N): N 120.789 120.789 122.139 -1.350 RESID 169 (N): HA 4.963 4.963 4.644 0.319 RESID 169 (N): CA 52.727 52.727 53.279 -0.551 RESID 169 (N): CB 42.240 42.240 39.978 2.262 RESID 169 (N): H 8.104 8.104 8.993 -0.889 RESID 170 (S): N 111.999 111.999 117.891 -5.892 RESID 170 (S): HA 4.505 4.505 4.591 -0.086 RESID 170 (S): CA 59.066 59.066 58.764 0.302 RESID 170 (S): CB 65.677 65.677 62.979 2.698 RESID 170 (S): H 8.104 8.104 7.925 0.179 RESID 171 (T): N 121.052 121.052 122.929 -1.877 RESID 171 (T): HA 5.430 5.430 4.480 0.950 RESID 171 (T): CA 62.194 62.194 62.495 -0.301 RESID 171 (T): CB 72.220 72.220 68.579 3.641 RESID 171 (T): H 8.397 8.397 8.222 0.175 RESID 172 (L): N 130.063 130.063 129.190 0.873 RESID 172 (L): HA 4.718 4.718 4.848 -0.130 RESID 172 (L): CA 54.832 54.832 53.372 1.460 RESID 172 (L): CB 48.599 48.599 44.154 4.444 RESID 172 (L): H 9.515 9.515 9.075 0.440 RESID 173 (H): CB 27.207 27.207 33.047 -5.840 RESID 176 (Y): N 130.457 130.457 117.289 13.168 RESID 176 (Y): HA 4.886 4.886 5.058 -0.172 RESID 176 (Y): CA 57.628 57.628 55.554 2.074 RESID 176 (Y): CB 40.201 40.201 40.859 -0.658 RESID 176 (Y): H 7.851 7.851 7.812 0.039 RESID 177 (R): N 123.397 123.397 124.629 -1.232 RESID 177 (R): HA 4.211 4.211 4.503 -0.292 RESID 177 (R): CA 55.855 55.855 55.802 0.053 RESID 177 (R): CB 31.076 31.076 32.242 -1.166 RESID 177 (R): H 8.591 8.591 8.916 -0.325 N HA C CA CB H RESID 6 (Q): -3.962 -0.088 ----- 0.311 0.818 -0.413 RESID 7 (E): 2.044 -0.050 ----- 0.024 2.604 -0.224 RESID 8 (E): -0.600 0.248 ----- -2.716 3.466 -0.388 RESID 9 (F): 2.685 ----- ----- ----- ----- 0.215 RESID 10 (A): 1.093 0.601 ----- -1.355 4.011 -0.724 RESID 11 (V): 2.663 -0.750 ----- 1.107 1.927 0.394 RESID 12 (E): -0.452 -0.129 ----- -0.056 1.362 -0.008 RESID 13 (I): -0.914 0.307 ----- -0.973 1.013 0.279 RESID 14 (S): 3.555 0.027 ----- -0.554 -1.884 0.856 RESID 15 (G): ----- ----- ----- 0.907 ----- ----- RESID 16 (T): 1.428 0.241 ----- -2.044 1.790 0.366 RESID 17 (T): 1.393 -0.246 ----- -0.361 -1.701 0.697 RESID 18 (V): -0.551 -0.254 ----- 1.356 -0.466 0.242 RESID 19 (T): -4.601 ----- ----- 0.932 -0.686 0.553 RESID 20 (I): -17.653 -0.521 ----- -0.234 0.065 0.717 RESID 21 (T): -1.782 0.311 ----- -0.249 0.183 0.648 RESID 22 (C): -2.190 -1.722 ----- -1.384 13.193 0.740 RESID 23 (P): ----- -0.574 ----- 1.659 -0.258 ----- RESID 24 (S): -7.058 0.581 ----- -2.097 2.176 -0.862 RESID 25 (S): 0.219 0.048 ----- -1.002 0.782 0.042 RESID 26 (G): -2.225 ----- ----- 0.207 ----- 0.089 RESID 27 (D): -4.354 -0.183 ----- -0.131 0.401 -0.196 RESID 28 (D): -2.278 -0.325 ----- -0.006 -0.924 0.136 RESID 29 (I): -1.082 -0.307 ----- 1.060 -0.775 -0.282 RESID 30 (K): -1.747 0.150 ----- 0.158 2.081 0.172 RESID 31 (W): -3.151 0.633 ----- 0.167 3.306 -0.010 RESID 32 (K): -0.712 -0.515 ----- -1.706 4.689 0.323 RESID 33 (P): ----- 0.123 ----- -0.957 3.776 ----- RESID 34 (D): 4.542 0.333 ----- -2.151 -0.342 -0.085 RESID 35 (P): ----- -0.107 ----- 0.468 0.783 ----- RESID 36 (A): -2.376 0.038 ----- 0.520 -0.063 0.322 RESID 37 (L): 3.756 -0.525 ----- 2.533 -2.227 0.437 RESID 38 (G): 19.657 ----- ----- 1.477 ----- -0.030 RESID 39 (D): 0.422 -0.161 ----- 0.599 -1.555 1.043 RESID 40 (N): 3.284 -0.241 ----- 1.071 0.092 0.625 RESID 41 (N): 1.245 0.214 ----- 0.017 -0.494 -0.475 RESID 42 (K): 3.483 0.206 ----- -1.007 -0.024 0.275 RESID 43 (Y): 1.973 -0.501 ----- 1.055 0.132 -0.327 RESID 44 (I): -3.210 0.535 ----- 1.507 3.588 -0.919 RESID 45 (I): -3.084 -0.221 ----- -0.350 1.321 0.882 RESID 46 (Q): -2.664 -0.747 ----- 1.240 -2.262 -0.133 RESID 47 (N): -1.244 -0.090 ----- -1.185 0.009 0.238 RESID 48 (H): -0.717 -0.134 ----- 1.202 0.960 0.601 RESID 49 (D): 4.169 -0.429 ----- 0.386 -1.697 -0.106 RESID 50 (S): -16.224 -0.811 ----- -4.247 -1.656 -2.987 RESID 51 (S): -3.599 -0.142 ----- -0.267 -0.954 -0.575 RESID 52 (P): ----- -0.375 ----- 1.474 0.139 ----- RESID 53 (L): 6.110 0.142 ----- 0.144 2.439 0.819 RESID 54 (T): -2.248 0.945 ----- -1.316 1.022 -0.542 RESID 55 (V): -5.590 0.496 ----- -0.534 1.716 -0.081 RESID 56 (S): -6.808 0.513 ----- -0.605 2.761 0.294 RESID 57 (C): -4.302 0.642 ----- -5.768 17.970 0.377 RESID 58 (T): -8.098 -0.168 ----- -0.477 0.541 0.332 RESID 59 (A): -1.017 -0.509 ----- 0.533 1.367 0.632 RESID 60 (G): -0.294 ----- ----- 0.658 ----- 0.384 RESID 61 (D): -2.139 -0.508 ----- 1.248 -0.132 0.135 RESID 62 (Q): -0.681 -0.416 ----- 0.771 -0.934 0.116 RESID 63 (E): 1.826 -0.635 ----- 0.038 0.767 -0.562 RESID 64 (H): 0.860 -0.188 ----- 0.265 -0.752 0.167 RESID 65 (T): 6.936 -0.537 ----- 2.749 -0.766 0.116 RESID 66 (M): 5.764 0.486 ----- -2.635 -1.440 0.248 RESID 67 (Y): 0.733 -0.328 ----- 0.107 1.418 0.848 RESID 68 (L): -1.078 0.175 ----- -1.432 2.429 -0.066 RESID 69 (N): 2.320 -1.051 ----- -0.624 -2.306 0.071 RESID 70 (A): -2.692 -0.029 ----- -1.911 -0.872 0.440 RESID 71 (K): 0.543 -0.435 ----- -0.066 -1.373 -0.027 RESID 72 (V): -4.258 0.046 ----- -0.796 2.197 0.160 RESID 73 (G): -8.603 ----- ----- 0.445 ----- -0.076 RESID 74 (S): -5.928 ----- ----- 0.399 2.217 -0.144 RESID 75 (A): ----- -0.333 ----- 0.116 0.321 ----- RESID 76 (D): -3.054 -0.274 ----- -0.751 0.082 -0.398 RESID 77 (D): ----- -0.437 ----- -2.338 ----- ----- RESID 82 (A): ----- -0.414 ----- 1.875 -0.822 ----- RESID 83 (A): -2.779 0.740 ----- 0.467 ----- -0.182 RESID 96 (D): ----- -0.606 ----- 1.923 0.672 ----- RESID 97 (G): -2.297 ----- ----- 1.099 ----- 0.406 RESID 98 (S): 0.088 -0.014 ----- 0.319 0.463 -0.149 RESID 99 (V): -5.684 -0.232 ----- 0.940 1.506 -0.294 RESID 100 (A): 1.257 -0.061 ----- -0.001 2.438 0.114 RESID 101 (K): -2.749 -0.191 ----- 0.206 1.190 -0.111 RESID 102 (L): 0.883 -0.202 ----- 0.836 0.998 0.384 RESID 103 (G): -2.583 ----- ----- -0.171 ----- 0.268 RESID 104 (V): 1.279 0.463 ----- -1.537 0.919 -0.273 RESID 105 (H): ----- -0.062 ----- 0.530 3.333 ----- RESID 106 (G): 0.851 ----- ----- 0.792 ----- 0.872 RESID 107 (L): -0.998 -0.054 ----- 0.005 1.720 -0.310 RESID 108 (S): -1.727 0.047 ----- -0.178 1.326 0.059 RESID 109 (M): -0.641 0.247 ----- -0.153 0.829 -0.051 RESID 110 (S): 2.930 -0.439 ----- -0.041 -0.572 0.671 RESID 111 (V): 0.699 -0.617 ----- 1.803 0.175 -0.385 RESID 112 (K): 2.254 -0.082 ----- 0.359 0.819 0.158 RESID 113 (E): -1.365 0.244 ----- -0.643 -0.214 -0.263 RESID 114 (V): -1.289 -0.397 ----- 1.848 1.216 0.490 RESID 115 (S): ----- -0.306 ----- -1.282 -0.079 ----- RESID 116 (G): 13.835 ----- ----- -0.199 ----- 0.580 RESID 117 (K): 1.542 -0.113 ----- 0.455 -0.485 -0.235 RESID 118 (V): 1.133 -0.858 ----- 0.966 0.152 -0.112 RESID 119 (F): -4.092 -0.276 ----- 0.020 1.094 0.393 RESID 120 (L): -0.063 -0.097 ----- -1.102 -2.602 -0.247 RESID 121 (Q): -1.570 -0.734 ----- -0.406 0.290 0.237 RESID 122 (C): 2.621 0.342 ----- -2.004 13.116 1.093 RESID 123 (Q): -6.535 -0.078 ----- 0.425 2.703 -0.369 RESID 124 (E): -4.642 -0.143 ----- -0.635 1.821 -0.109 RESID 132 (Y): 6.181 0.101 ----- -3.653 ----- -0.210 RESID 133 (L): -0.036 0.017 ----- 0.904 1.645 -0.597 RESID 134 (W): -2.489 0.131 ----- 0.907 -0.264 0.113 RESID 135 (K): -10.388 0.164 ----- 1.002 1.809 0.464 RESID 136 (K): -5.633 -0.015 ----- -0.858 0.786 0.549 RESID 137 (G): 5.917 ----- ----- 0.245 ----- 0.101 RESID 138 (K): 6.068 -0.003 ----- 1.139 -0.418 0.781 RESID 139 (E): 1.740 -0.260 ----- 1.582 -0.045 0.356 RESID 140 (E): -1.520 0.240 ----- -0.169 0.409 0.159 RESID 141 (L): 3.932 -0.368 ----- 1.784 -0.082 1.357 RESID 142 (G): 19.860 ----- ----- -0.220 ----- -1.328 RESID 143 (N): -2.730 0.788 ----- -1.455 1.310 0.106 RESID 144 (M): -3.043 -0.012 ----- 2.003 -0.071 0.794 RESID 145 (R): 5.965 0.396 ----- 1.450 0.971 0.613 RESID 146 (Q): -4.933 0.866 ----- 0.300 -0.013 0.133 RESID 147 (L): -3.564 -0.092 ----- -2.107 1.315 -0.079 RESID 148 (D): -2.195 -0.545 ----- 0.368 0.311 -0.127 RESID 149 (L): 2.509 -0.666 ----- 1.177 1.737 0.785 RESID 150 (G): 3.132 ----- ----- -1.073 ----- 1.731 RESID 151 (A): -1.832 -0.418 ----- 3.070 -2.884 0.197 RESID 152 (I): 0.710 -1.031 ----- 0.528 0.841 0.206 RESID 153 (Y): -8.378 -0.399 ----- 1.111 -0.918 -0.992 RESID 154 (D): -4.347 0.071 ----- 2.510 1.072 -0.246 RESID 155 (D): -5.351 -0.546 ----- 1.751 -0.708 0.224 RESID 156 (P): ----- -0.234 ----- 1.094 -0.879 ----- RESID 157 (R): -4.414 0.564 ----- -0.693 3.858 -0.885 RESID 158 (G): 1.220 ----- ----- 1.247 ----- 0.647 RESID 159 (T): 1.421 ----- ----- 1.372 -0.131 0.025 RESID 160 (Y): 1.217 -0.035 ----- 2.539 2.505 0.745 RESID 161 (T): -0.124 0.295 ----- -0.496 2.780 0.107 RESID 162 (C): -6.173 -1.086 ----- -4.171 13.098 -0.591 RESID 163 (Q): -2.406 0.443 ----- -0.014 0.501 0.930 RESID 164 (R): 3.644 -0.099 ----- -0.676 1.757 0.138 RESID 165 (D): 1.491 -0.106 ----- 1.763 -1.286 0.467 RESID 166 (E): -5.306 -0.187 ----- -0.450 -0.175 0.015 RESID 167 (N): -4.263 -0.033 ----- 1.289 3.984 0.078 RESID 168 (V): 6.414 0.151 ----- -0.499 0.901 0.165 RESID 169 (N): -1.350 0.319 ----- -0.551 2.262 -0.889 RESID 170 (S): -5.892 -0.086 ----- 0.302 2.698 0.179 RESID 171 (T): -1.877 0.950 ----- -0.301 3.641 0.175 RESID 172 (L): 0.873 -0.130 ----- 1.460 4.444 0.440 RESID 173 (H): ----- ----- ----- ----- -5.840 ----- RESID 176 (Y): 13.168 -0.172 ----- 2.074 -0.658 0.039 RESID 177 (R): -1.232 -0.292 ----- 0.053 -1.166 -0.325 DATA CS_STAT_INFO N RMS: 5.018 ppm Count: 134 Average Difference: 0.568 +/- 5.005 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 157 Average Difference: 0.093 +/- 0.410 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: 1.379 ppm Count: 146 Average Difference: -0.056 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 3.097 ppm Count: 130 Average Difference: -1.050 +/- 2.925 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 134 Average Difference: -0.109 +/- 0.554 ppm