For BMRB entry 19604: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.422 0.218 RESID 2 (D): CA 54.613 54.613 54.709 -0.096 RESID 2 (D): CB 41.351 41.351 40.254 1.097 RESID 3 (Q): N 120.300 120.300 117.687 2.613 RESID 3 (Q): HA 4.373 4.373 4.545 -0.172 RESID 3 (Q): CA 55.498 55.498 54.937 0.561 RESID 3 (Q): CB 29.778 29.778 30.223 -0.445 RESID 3 (Q): H 8.388 8.388 8.034 0.354 RESID 4 (L): N 123.525 123.525 122.355 1.170 RESID 4 (L): HA 4.687 4.687 4.917 -0.230 RESID 4 (L): CA 54.359 54.359 54.664 -0.305 RESID 4 (L): CB 43.653 43.653 43.222 0.431 RESID 4 (L): H 8.299 8.299 8.624 -0.325 RESID 5 (T): N 113.299 113.299 113.089 0.210 RESID 5 (T): HA 4.476 4.476 4.503 -0.027 RESID 5 (T): CA 60.463 60.463 59.834 0.629 RESID 5 (T): CB 71.250 71.250 70.914 0.336 RESID 5 (T): H 8.651 8.651 7.863 0.788 RESID 6 (E): N 120.620 120.620 120.720 -0.100 RESID 6 (E): HA 3.975 3.975 3.976 -0.001 RESID 6 (E): CA 59.935 59.935 60.095 -0.160 RESID 6 (E): CB 29.199 29.199 29.735 -0.536 RESID 6 (E): H 9.014 9.014 8.818 0.196 RESID 7 (E): N 119.586 119.586 118.525 1.061 RESID 7 (E): HA 4.068 4.068 4.103 -0.035 RESID 7 (E): CA 59.943 59.943 59.089 0.854 RESID 7 (E): CB 29.078 29.078 29.219 -0.141 RESID 7 (E): H 8.713 8.713 8.616 0.097 RESID 8 (Q): N 120.413 120.413 119.052 1.361 RESID 8 (Q): HA 3.825 3.825 4.158 -0.333 RESID 8 (Q): CA 58.775 58.775 58.243 0.532 RESID 8 (Q): CB 29.460 29.460 28.742 0.718 RESID 8 (Q): H 7.719 7.719 7.622 0.097 RESID 9 (I): N 119.362 119.362 120.656 -1.294 RESID 9 (I): HA 3.668 3.668 4.035 -0.367 RESID 9 (I): CA 66.235 66.235 64.906 1.329 RESID 9 (I): CB 37.821 37.821 37.877 -0.056 RESID 9 (I): H 8.267 8.267 8.702 -0.435 RESID 10 (A): N 121.321 121.321 121.744 -0.423 RESID 10 (A): HA 4.118 4.118 3.972 0.146 RESID 10 (A): CA 55.397 55.397 55.567 -0.170 RESID 10 (A): CB 17.796 17.796 17.911 -0.115 RESID 10 (A): H 8.023 8.023 8.210 -0.187 RESID 11 (E): N 119.865 119.865 118.749 1.116 RESID 11 (E): HA 4.141 4.141 4.023 0.118 RESID 11 (E): CA 59.411 59.411 58.800 0.611 RESID 11 (E): CB 29.208 29.208 29.462 -0.254 RESID 11 (E): H 7.761 7.761 7.738 0.023 RESID 12 (F): N 119.971 119.971 118.781 1.190 RESID 12 (F): HA 5.023 5.023 4.276 0.747 RESID 12 (F): CA 58.712 58.712 61.113 -2.401 RESID 12 (F): CB 37.517 37.517 38.834 -1.317 RESID 12 (F): H 8.479 8.479 7.379 1.100 RESID 13 (K): N 123.604 123.604 118.616 4.988 RESID 13 (K): HA 3.974 3.974 4.092 -0.118 RESID 13 (K): CA 59.956 59.956 59.948 0.008 RESID 13 (K): CB 31.778 31.778 32.323 -0.545 RESID 13 (K): H 9.222 9.222 8.866 0.356 RESID 14 (E): N 120.976 120.976 118.766 2.210 RESID 14 (E): HA 4.113 4.113 4.169 -0.056 RESID 14 (E): CA 59.562 59.562 58.809 0.753 RESID 14 (E): CB 29.415 29.415 29.357 0.058 RESID 14 (E): H 7.924 7.924 7.764 0.160 RESID 15 (A): N 122.303 122.303 122.459 -0.156 RESID 15 (A): HA 4.324 4.324 4.118 0.206 RESID 15 (A): CA 55.138 55.138 54.880 0.258 RESID 15 (A): CB 18.002 18.002 18.237 -0.235 RESID 15 (A): H 7.990 7.990 7.806 0.184 RESID 16 (F): N 119.011 119.011 119.352 -0.341 RESID 16 (F): HA 3.270 3.270 3.521 -0.251 RESID 16 (F): CA 61.988 61.988 61.584 0.404 RESID 16 (F): CB 39.906 39.906 38.941 0.965 RESID 16 (F): H 8.666 8.666 7.664 1.002 RESID 17 (S): N 113.988 113.988 114.077 -0.089 RESID 17 (S): HA 4.086 4.086 4.050 0.036 RESID 17 (S): CA 61.532 61.532 61.131 0.401 RESID 17 (S): CB 62.921 62.921 63.249 -0.328 RESID 17 (S): H 8.202 8.202 7.698 0.504 RESID 18 (L): N 120.913 120.913 120.227 0.686 RESID 18 (L): HA 3.950 3.950 3.959 -0.009 RESID 18 (L): CA 57.487 57.487 57.202 0.285 RESID 18 (L): CB 41.523 41.523 41.868 -0.345 RESID 18 (L): H 7.280 7.280 7.223 0.057 RESID 19 (F): N 113.613 113.613 113.459 0.154 RESID 19 (F): HA 4.032 4.032 4.282 -0.250 RESID 19 (F): CA 59.406 59.406 59.360 0.046 RESID 19 (F): CB 41.557 41.557 39.484 2.073 RESID 19 (F): H 7.070 7.070 7.244 -0.174 RESID 20 (D): N 117.393 117.393 119.553 -2.160 RESID 20 (D): HA 4.593 4.593 4.547 0.046 RESID 20 (D): CA 52.468 52.468 53.559 -1.091 RESID 20 (D): CB 39.296 39.296 40.046 -0.750 RESID 20 (D): H 7.790 7.790 7.831 -0.041 RESID 21 (K): N 124.292 124.292 123.645 0.647 RESID 21 (K): HA 3.978 3.978 4.049 -0.071 RESID 21 (K): CA 58.320 58.320 57.873 0.447 RESID 21 (K): CB 32.673 32.673 32.670 0.003 RESID 21 (K): H 7.707 7.707 8.073 -0.366 RESID 22 (D): N 114.139 114.139 114.995 -0.856 RESID 22 (D): HA 4.580 4.580 4.510 0.070 RESID 22 (D): CA 52.791 52.791 53.754 -0.963 RESID 22 (D): CB 39.565 39.565 40.224 -0.659 RESID 22 (D): H 8.025 8.025 8.265 -0.240 RESID 23 (G): N 109.378 109.378 109.319 0.059 RESID 23 (G): CA 47.216 47.216 46.252 0.964 RESID 23 (G): H 7.661 7.661 7.701 -0.040 RESID 24 (D): N 121.022 121.022 119.944 1.078 RESID 24 (D): HA 4.515 4.515 4.527 -0.012 RESID 24 (D): CA 53.678 53.678 53.582 0.096 RESID 24 (D): CB 40.503 40.503 41.569 -1.065 RESID 24 (D): H 8.466 8.466 8.263 0.203 RESID 25 (G): N 112.810 112.810 109.149 3.661 RESID 25 (G): CA 45.346 45.346 45.263 0.083 RESID 25 (G): H 10.507 10.507 9.003 1.504 RESID 26 (T): N 112.094 112.094 113.393 -1.299 RESID 26 (T): HA 5.431 5.431 5.353 0.078 RESID 26 (T): CA 59.576 59.576 60.317 -0.741 RESID 26 (T): CB 72.730 72.730 71.634 1.096 RESID 26 (T): H 8.191 8.191 8.395 -0.204 RESID 27 (I): N 126.447 126.447 127.784 -1.337 RESID 27 (I): HA 4.767 4.767 4.700 0.067 RESID 27 (I): CA 61.130 61.130 60.981 0.149 RESID 27 (I): CB 39.988 39.988 38.353 1.635 RESID 27 (I): H 9.845 9.845 8.884 0.961 RESID 28 (T): N 116.315 116.315 118.153 -1.838 RESID 28 (T): HA 4.894 4.894 4.948 -0.054 RESID 28 (T): CA 59.217 59.217 59.430 -0.213 RESID 28 (T): CB 72.480 72.480 71.621 0.859 RESID 28 (T): H 8.322 8.322 9.277 -0.955 RESID 29 (T): N 112.270 112.270 114.003 -1.733 RESID 29 (T): HA 3.790 3.790 4.021 -0.231 RESID 29 (T): CA 66.207 66.207 66.478 -0.272 RESID 29 (T): CB 67.737 67.737 68.573 -0.836 RESID 29 (T): H 9.251 9.251 8.833 0.418 RESID 30 (K): N 121.127 121.127 121.967 -0.840 RESID 30 (K): HA 4.118 4.118 4.066 0.052 RESID 30 (K): CA 59.257 59.257 59.806 -0.549 RESID 30 (K): CB 32.533 32.533 32.185 0.348 RESID 30 (K): H 7.569 7.569 7.926 -0.357 RESID 31 (E): N 121.876 121.876 119.617 2.259 RESID 31 (E): HA 4.016 4.016 4.113 -0.097 RESID 31 (E): CA 59.457 59.457 59.170 0.287 RESID 31 (E): CB 29.551 29.551 29.718 -0.167 RESID 31 (E): H 7.715 7.715 7.622 0.093 RESID 32 (L): N 120.674 120.674 121.657 -0.983 RESID 32 (L): HA 4.194 4.194 4.208 -0.014 RESID 32 (L): CA 58.187 58.187 57.477 0.709 RESID 32 (L): CB 42.156 42.156 42.102 0.054 RESID 32 (L): H 8.592 8.592 8.544 0.048 RESID 33 (G): N 106.859 106.859 105.021 1.838 RESID 33 (G): CA 48.227 48.227 47.585 0.642 RESID 33 (G): H 8.861 8.861 8.487 0.374 RESID 34 (T): N 118.512 118.512 118.903 -0.391 RESID 34 (T): HA 3.935 3.935 3.989 -0.054 RESID 34 (T): CA 66.964 66.964 66.936 0.027 RESID 34 (T): CB 68.610 68.610 68.873 -0.263 RESID 34 (T): H 7.965 7.965 7.396 0.569 RESID 35 (V): N 122.456 122.456 121.934 0.522 RESID 35 (V): HA 3.571 3.571 3.494 0.077 RESID 35 (V): CA 66.559 66.559 67.108 -0.549 RESID 35 (V): CB 31.531 31.531 31.766 -0.235 RESID 35 (V): H 7.532 7.532 7.403 0.129 RESID 36 (M): N 118.015 118.015 116.771 1.244 RESID 36 (M): HA 3.899 3.899 4.129 -0.230 RESID 36 (M): CA 60.156 60.156 59.012 1.144 RESID 36 (M): CB 31.731 31.731 32.232 -0.501 RESID 36 (M): H 8.525 8.525 8.276 0.249 RESID 37 (R): N 119.604 119.604 119.665 -0.061 RESID 37 (R): HA 4.781 4.781 4.016 0.765 RESID 37 (R): CA 59.256 59.256 59.743 -0.487 RESID 37 (R): CB 29.613 29.613 29.710 -0.097 RESID 37 (R): H 8.579 8.579 7.721 0.858 RESID 38 (S): N 119.543 119.543 112.989 6.554 RESID 38 (S): HA 4.396 4.396 4.282 0.114 RESID 38 (S): CA 61.758 61.758 60.790 0.968 RESID 38 (S): CB 62.691 62.691 62.655 0.036 RESID 38 (S): H 7.939 7.939 7.745 0.194 RESID 39 (L): N 120.454 120.454 119.624 0.830 RESID 39 (L): HA 4.441 4.441 4.386 0.055 RESID 39 (L): CA 54.616 54.616 55.483 -0.867 RESID 39 (L): CB 42.130 42.130 42.575 -0.445 RESID 39 (L): H 7.394 7.394 7.505 -0.111 RESID 40 (G): N 107.378 107.378 106.634 0.744 RESID 40 (G): CA 45.615 45.615 44.544 1.071 RESID 40 (G): H 7.897 7.897 7.594 0.303 RESID 41 (Q): N 118.330 118.330 120.700 -2.370 RESID 41 (Q): HA 4.501 4.501 4.553 -0.052 RESID 41 (Q): CA 54.318 54.318 54.611 -0.293 RESID 41 (Q): CB 30.494 30.494 30.593 -0.099 RESID 41 (Q): H 7.883 7.883 8.172 -0.289 RESID 42 (N): N 116.488 116.488 124.244 -7.756 RESID 42 (N): HA 5.212 5.212 4.994 0.218 RESID 42 (N): CA 51.128 51.128 49.886 1.242 RESID 42 (N): CB 39.171 39.171 38.502 0.669 RESID 42 (N): H 8.697 8.697 8.503 0.194 RESID 43 (P): HA 4.784 4.784 4.517 0.267 RESID 43 (P): CA 62.322 62.322 62.642 -0.320 RESID 43 (P): CB 32.278 32.278 32.763 -0.485 RESID 44 (T): N 112.452 112.452 112.498 -0.046 RESID 44 (T): HA 4.461 4.461 4.414 0.047 RESID 44 (T): CA 60.411 60.411 60.685 -0.274 RESID 44 (T): CB 71.068 71.068 71.232 -0.164 RESID 44 (T): H 8.678 8.678 8.184 0.494 RESID 45 (E): N 120.954 120.954 123.592 -2.638 RESID 45 (E): HA 4.010 4.010 3.907 0.103 RESID 45 (E): CA 59.883 59.883 60.321 -0.438 RESID 45 (E): H 8.803 8.803 9.028 -0.225 RESID 46 (A): N 120.643 120.643 119.893 0.750 RESID 46 (A): HA 4.117 4.117 4.250 -0.133 RESID 46 (A): CA 55.013 55.013 54.505 0.508 RESID 46 (A): CB 18.173 18.173 18.236 -0.063 RESID 46 (A): H 8.272 8.272 8.254 0.018 RESID 47 (E): N 119.059 119.059 120.187 -1.128 RESID 47 (E): HA 4.035 4.035 4.074 -0.039 RESID 47 (E): CA 59.163 59.163 58.955 0.208 RESID 47 (E): CB 29.926 29.926 29.660 0.267 RESID 47 (E): H 7.686 7.686 7.515 0.171 RESID 48 (L): N 119.848 119.848 120.060 -0.212 RESID 48 (L): HA 4.025 4.025 3.910 0.115 RESID 48 (L): CA 57.841 57.841 58.199 -0.358 RESID 48 (L): CB 42.430 42.430 41.878 0.552 RESID 48 (L): H 8.036 8.036 8.582 -0.546 RESID 49 (Q): N 118.226 118.226 118.009 0.217 RESID 49 (Q): HA 3.803 3.803 3.954 -0.151 RESID 49 (Q): CA 58.561 58.561 58.703 -0.142 RESID 49 (Q): CB 28.242 28.242 27.835 0.407 RESID 49 (Q): H 8.323 8.323 7.857 0.466 RESID 50 (D): N 119.928 119.928 119.152 0.776 RESID 50 (D): HA 4.398 4.398 4.395 0.003 RESID 50 (D): CA 57.609 57.609 57.341 0.268 RESID 50 (D): CB 40.633 40.633 40.783 -0.150 RESID 50 (D): H 8.147 8.147 7.384 0.763 RESID 51 (M): N 117.796 117.796 118.994 -1.198 RESID 51 (M): HA 4.050 4.050 3.981 0.069 RESID 51 (M): CA 59.555 59.555 60.009 -0.454 RESID 51 (M): CB 32.846 32.846 32.695 0.151 RESID 51 (M): H 7.814 7.814 7.965 -0.151 RESID 52 (I): N 118.474 118.474 118.275 0.199 RESID 52 (I): HA 3.599 3.599 3.547 0.052 RESID 52 (I): CA 64.106 64.106 64.963 -0.857 RESID 52 (I): CB 37.059 37.059 37.433 -0.374 RESID 52 (I): H 7.685 7.685 7.886 -0.201 RESID 53 (N): N 118.591 118.591 117.853 0.738 RESID 53 (N): HA 4.417 4.417 4.388 0.029 RESID 53 (N): CA 55.905 55.905 55.673 0.232 RESID 53 (N): CB 37.991 37.991 37.913 0.078 RESID 53 (N): H 8.786 8.786 7.991 0.795 RESID 54 (E): N 115.327 115.327 117.145 -1.818 RESID 54 (E): HA 4.048 4.048 4.085 -0.037 RESID 54 (E): CA 59.077 59.077 58.498 0.579 RESID 54 (E): CB 30.925 30.925 29.781 1.144 RESID 54 (E): H 7.368 7.368 8.000 -0.632 RESID 55 (V): N 111.285 111.285 111.371 -0.086 RESID 55 (V): HA 4.227 4.227 3.930 0.297 RESID 55 (V): CA 60.832 60.832 63.310 -2.478 RESID 55 (V): CB 33.316 33.316 31.885 1.431 RESID 55 (V): H 7.133 7.133 7.169 -0.036 RESID 56 (D): N 121.291 121.291 121.024 0.267 RESID 56 (D): HA 4.468 4.468 4.758 -0.290 RESID 56 (D): CA 53.700 53.700 54.130 -0.430 RESID 56 (D): CB 40.583 40.583 40.217 0.366 RESID 56 (D): H 7.567 7.567 7.702 -0.135 RESID 57 (A): N 131.432 131.432 130.236 1.196 RESID 57 (A): HA 4.229 4.229 4.184 0.045 RESID 57 (A): CA 54.355 54.355 53.794 0.561 RESID 57 (A): CB 19.695 19.695 19.950 -0.255 RESID 57 (A): H 8.064 8.064 8.639 -0.575 RESID 58 (D): N 114.063 114.063 116.609 -2.546 RESID 58 (D): HA 4.637 4.637 4.569 0.068 RESID 58 (D): CA 52.768 52.768 53.623 -0.855 RESID 58 (D): CB 39.848 39.848 40.658 -0.811 RESID 58 (D): H 8.211 8.211 8.008 0.203 RESID 59 (G): N 108.646 108.646 109.288 -0.642 RESID 59 (G): CA 47.200 47.200 45.861 1.339 RESID 59 (G): H 7.584 7.584 7.909 -0.325 RESID 60 (N): N 118.886 118.886 118.717 0.169 RESID 60 (N): HA 4.620 4.620 4.749 -0.129 RESID 60 (N): CA 52.677 52.677 52.144 0.533 RESID 60 (N): CB 37.579 37.579 40.010 -2.431 RESID 60 (N): H 8.162 8.162 8.824 -0.662 RESID 61 (G): N 113.458 113.458 110.155 3.303 RESID 61 (G): CA 45.639 45.639 45.561 0.078 RESID 61 (G): H 10.568 10.568 9.144 1.424 RESID 62 (T): N 108.490 108.490 109.580 -1.090 RESID 62 (T): HA 4.800 4.800 5.214 -0.414 RESID 62 (T): CA 59.327 59.327 59.523 -0.196 RESID 62 (T): CB 72.409 72.409 72.568 -0.159 RESID 62 (T): H 7.643 7.643 8.258 -0.615 RESID 63 (I): N 123.350 123.350 123.970 -0.620 RESID 63 (I): HA 5.214 5.214 4.732 0.482 RESID 63 (I): CA 59.051 59.051 60.770 -1.719 RESID 63 (I): CB 39.605 39.605 38.264 1.341 RESID 63 (I): H 8.544 8.544 8.488 0.056 RESID 64 (D): N 128.480 128.480 128.934 -0.454 RESID 64 (D): HA 5.507 5.507 5.065 0.442 RESID 64 (D): CA 51.985 51.985 53.424 -1.439 RESID 64 (D): CB 42.203 42.203 41.491 0.712 RESID 64 (D): H 8.902 8.902 8.255 0.647 RESID 65 (F): N 118.622 118.622 120.380 -1.758 RESID 65 (F): HA 3.979 3.979 3.563 0.416 RESID 65 (F): CA 63.085 63.085 61.542 1.543 RESID 65 (F): CB 35.902 35.902 36.663 -0.761 RESID 65 (F): H 8.967 8.967 8.798 0.169 RESID 66 (P): HA 3.888 3.888 3.672 0.216 RESID 66 (P): CA 66.850 66.850 64.841 2.009 RESID 66 (P): CB 30.800 30.800 30.706 0.094 RESID 67 (E): N 118.243 118.243 118.670 -0.427 RESID 67 (E): HA 3.965 3.965 3.952 0.013 RESID 67 (E): CA 59.045 59.045 59.799 -0.754 RESID 67 (E): CB 29.874 29.874 28.952 0.922 RESID 67 (E): H 8.420 8.420 8.237 0.183 RESID 68 (F): N 124.020 124.020 119.685 4.335 RESID 68 (F): HA 3.785 3.785 4.349 -0.564 RESID 68 (F): CA 61.487 61.487 60.726 0.761 RESID 68 (F): CB 40.782 40.782 39.631 1.151 RESID 68 (F): H 8.638 8.638 7.633 1.005 RESID 69 (L): N 120.062 120.062 120.502 -0.440 RESID 69 (L): HA 3.368 3.368 4.006 -0.638 RESID 69 (L): CA 57.854 57.854 57.668 0.186 RESID 69 (L): CB 41.385 41.385 41.622 -0.237 RESID 69 (L): H 8.972 8.972 7.477 1.495 RESID 70 (T): N 115.488 115.488 114.397 1.091 RESID 70 (T): HA 3.697 3.697 3.689 0.008 RESID 70 (T): CA 66.558 66.558 66.173 0.385 RESID 70 (T): CB 68.396 68.396 68.547 -0.151 RESID 70 (T): H 7.855 7.855 8.184 -0.329 RESID 71 (M): N 119.627 119.627 120.465 -0.838 RESID 71 (M): HA 3.757 3.757 4.008 -0.251 RESID 71 (M): CA 58.334 58.334 59.032 -0.698 RESID 71 (M): CB 30.736 30.736 32.343 -1.607 RESID 71 (M): H 7.155 7.155 7.392 -0.237 RESID 72 (M): N 116.046 116.046 116.568 -0.522 RESID 72 (M): HA 3.977 3.977 4.213 -0.236 RESID 72 (M): CA 55.138 55.138 57.183 -2.045 RESID 72 (M): CB 29.103 29.103 31.982 -2.878 RESID 72 (M): H 7.646 7.646 7.492 0.154 RESID 73 (A): N 120.685 120.685 121.942 -1.257 RESID 73 (A): HA 4.182 4.182 3.941 0.241 RESID 73 (A): CA 53.100 53.100 54.734 -1.634 RESID 73 (A): CB 19.292 19.292 17.996 1.296 RESID 73 (A): H 8.080 8.080 7.784 0.296 RESID 74 (R): N 118.501 118.501 118.593 -0.092 RESID 74 (R): HA 4.188 4.188 3.964 0.224 RESID 74 (R): CA 56.977 56.977 58.881 -1.904 RESID 74 (R): CB 30.517 30.517 29.973 0.544 RESID 74 (R): H 7.367 7.367 8.046 -0.679 RESID 76 (M): HA 4.413 4.413 4.206 0.207 RESID 76 (M): CA 55.804 55.804 57.617 -1.813 RESID 76 (M): CB 33.291 33.291 33.173 0.118 RESID 77 (K): N 121.563 121.563 114.778 6.785 RESID 77 (K): HA 4.321 4.321 4.550 -0.229 RESID 77 (K): CA 56.418 56.418 54.913 1.505 RESID 77 (K): CB 33.251 33.251 34.722 -1.471 RESID 77 (K): H 8.253 8.253 7.749 0.504 RESID 78 (D): N 121.953 121.953 119.197 2.756 RESID 78 (D): HA 4.618 4.618 4.352 0.266 RESID 78 (D): CA 54.855 54.855 55.310 -0.455 RESID 78 (D): CB 41.116 41.116 40.684 0.432 RESID 78 (D): H 8.362 8.362 8.651 -0.289 RESID 79 (T): N 113.276 113.276 112.720 0.556 RESID 79 (T): HA 4.305 4.305 4.040 0.265 RESID 79 (T): CA 62.124 62.124 63.247 -1.123 RESID 79 (T): CB 69.634 69.634 69.008 0.626 RESID 79 (T): H 8.014 8.014 8.402 -0.388 RESID 80 (D): N 122.850 122.850 122.350 0.500 RESID 80 (D): HA 4.675 4.675 4.691 -0.016 RESID 80 (D): CA 54.655 54.655 54.590 0.065 RESID 80 (D): CB 41.424 41.424 41.461 -0.037 RESID 80 (D): H 8.316 8.316 8.297 0.019 RESID 81 (S): N 116.864 116.864 116.149 0.715 RESID 81 (S): HA 4.429 4.429 4.116 0.313 RESID 81 (S): CA 59.337 59.337 60.731 -1.394 RESID 81 (S): CB 63.672 63.672 63.167 0.505 RESID 81 (S): H 8.391 8.391 8.159 0.232 RESID 82 (E): N 122.561 122.561 121.845 0.716 RESID 82 (E): HA 4.073 4.073 3.999 0.074 RESID 82 (E): CA 59.179 59.179 59.430 -0.251 RESID 82 (E): CB 29.512 29.512 29.286 0.226 RESID 82 (E): H 8.479 8.479 8.647 -0.168 RESID 83 (E): N 119.348 119.348 119.136 0.212 RESID 83 (E): HA 4.044 4.044 3.937 0.107 RESID 83 (E): CA 59.647 59.647 59.748 -0.101 RESID 83 (E): CB 29.531 29.531 29.475 0.056 RESID 83 (E): H 8.279 8.279 7.863 0.416 RESID 84 (E): N 118.810 118.810 117.917 0.893 RESID 84 (E): HA 4.113 4.113 4.166 -0.053 RESID 84 (E): CA 59.477 59.477 59.018 0.459 RESID 84 (E): CB 29.669 29.669 29.254 0.415 RESID 84 (E): H 8.062 8.062 7.683 0.379 RESID 85 (I): N 122.019 122.019 120.216 1.803 RESID 85 (I): HA 3.918 3.918 4.046 -0.128 RESID 85 (I): CA 65.327 65.327 65.031 0.296 RESID 85 (I): CB 37.428 37.428 37.895 -0.467 RESID 85 (I): H 8.008 8.008 7.738 0.270 RESID 86 (R): N 121.851 121.851 120.336 1.515 RESID 86 (R): HA 4.166 4.166 4.177 -0.011 RESID 86 (R): CA 60.026 60.026 60.050 -0.024 RESID 86 (R): CB 29.967 29.967 30.273 -0.306 RESID 86 (R): H 8.446 8.446 7.833 0.613 RESID 87 (E): N 118.621 118.621 119.427 -0.806 RESID 87 (E): HA 4.110 4.110 4.027 0.083 RESID 87 (E): CA 59.107 59.107 59.377 -0.270 RESID 87 (E): CB 29.426 29.426 29.282 0.144 RESID 87 (E): H 8.149 8.149 8.554 -0.405 RESID 88 (A): N 121.741 121.741 121.866 -0.125 RESID 88 (A): HA 4.025 4.025 3.717 0.308 RESID 88 (A): CA 54.986 54.986 54.850 0.136 RESID 88 (A): CB 17.724 17.724 18.217 -0.493 RESID 88 (A): H 7.880 7.880 7.726 0.154 RESID 89 (F): N 118.057 118.057 119.130 -1.073 RESID 89 (F): HA 3.149 3.149 3.713 -0.564 RESID 89 (F): CA 62.366 62.366 60.909 1.457 RESID 89 (F): CB 39.337 39.337 38.905 0.432 RESID 89 (F): H 8.463 8.463 7.845 0.618 RESID 90 (R): N 115.723 115.723 118.908 -3.185 RESID 90 (R): HA 3.892 3.892 3.939 -0.047 RESID 90 (R): CA 58.888 58.888 59.132 -0.244 RESID 90 (R): CB 30.406 30.406 30.180 0.226 RESID 90 (R): H 7.775 7.775 7.674 0.101 RESID 91 (V): N 118.161 118.161 117.369 0.792 RESID 91 (V): HA 3.524 3.524 3.678 -0.154 RESID 91 (V): CA 65.596 65.596 64.997 0.599 RESID 91 (V): CB 31.544 31.544 31.735 -0.191 RESID 91 (V): H 7.484 7.484 7.564 -0.080 RESID 92 (F): N 117.398 117.398 114.530 2.868 RESID 92 (F): HA 4.278 4.278 4.468 -0.190 RESID 92 (F): CA 58.681 58.681 56.928 1.753 RESID 92 (F): CB 39.854 39.854 39.195 0.659 RESID 92 (F): H 7.544 7.544 7.111 0.433 RESID 93 (D): N 117.503 117.503 120.715 -3.212 RESID 93 (D): HA 4.541 4.541 4.581 -0.040 RESID 93 (D): CA 52.182 52.182 54.029 -1.847 RESID 93 (D): CB 38.427 38.427 40.002 -1.575 RESID 93 (D): H 7.963 7.963 7.765 0.198 RESID 94 (K): N 125.976 125.976 125.720 0.256 RESID 94 (K): HA 3.906 3.906 4.084 -0.178 RESID 94 (K): CA 59.062 59.062 58.245 0.818 RESID 94 (K): CB 33.033 33.033 32.983 0.050 RESID 94 (K): H 7.585 7.585 8.157 -0.572 RESID 95 (D): N 114.100 114.100 115.463 -1.363 RESID 95 (D): HA 4.554 4.554 4.483 0.071 RESID 95 (D): CA 53.066 53.066 53.740 -0.674 RESID 95 (D): CB 39.749 39.749 40.400 -0.651 RESID 95 (D): H 8.186 8.186 7.914 0.272 RESID 96 (G): N 109.383 109.383 108.222 1.161 RESID 96 (G): CA 47.148 47.148 46.074 1.074 RESID 96 (G): H 7.809 7.809 7.733 0.076 RESID 97 (N): N 119.744 119.744 119.366 0.378 RESID 97 (N): HA 4.646 4.646 4.645 0.001 RESID 97 (N): CA 52.655 52.655 52.792 -0.137 RESID 97 (N): CB 38.189 38.189 38.935 -0.746 RESID 97 (N): H 8.336 8.336 8.515 -0.179 RESID 98 (G): N 112.937 112.937 107.536 5.401 RESID 98 (G): CA 45.032 45.032 45.495 -0.463 RESID 98 (G): H 10.653 10.653 8.595 2.058 RESID 99 (Y): N 115.956 115.956 117.862 -1.906 RESID 99 (Y): HA 5.061 5.061 4.980 0.081 RESID 99 (Y): CA 56.189 56.189 57.741 -1.552 RESID 99 (Y): CB 43.044 43.044 42.438 0.606 RESID 99 (Y): H 7.630 7.630 8.380 -0.750 RESID 100 (I): N 127.360 127.360 123.236 4.124 RESID 100 (I): HA 4.784 4.784 4.447 0.337 RESID 100 (I): CA 61.019 61.019 60.322 0.698 RESID 100 (I): CB 38.985 38.985 40.534 -1.549 RESID 100 (I): H 10.174 10.174 9.086 1.088 RESID 101 (S): N 124.117 124.117 122.220 1.897 RESID 101 (S): HA 4.885 4.885 4.904 -0.019 RESID 101 (S): CA 55.722 55.722 55.842 -0.120 RESID 101 (S): CB 66.631 66.631 66.307 0.324 RESID 101 (S): H 8.977 8.977 8.580 0.397 RESID 102 (A): N 123.057 123.057 123.388 -0.331 RESID 102 (A): HA 3.924 3.924 4.090 -0.166 RESID 102 (A): CA 55.954 55.954 55.326 0.628 RESID 102 (A): CB 17.891 17.891 18.435 -0.544 RESID 102 (A): H 9.261 9.261 9.059 0.202 RESID 103 (A): N 118.685 118.685 121.179 -2.494 RESID 103 (A): HA 4.024 4.024 4.036 -0.012 RESID 103 (A): CA 55.219 55.219 54.671 0.548 RESID 103 (A): CB 18.315 18.315 18.577 -0.262 RESID 103 (A): H 8.271 8.271 7.632 0.639 RESID 104 (E): N 119.737 119.737 119.149 0.588 RESID 104 (E): HA 4.037 4.037 4.048 -0.011 RESID 104 (E): CA 59.250 59.250 59.029 0.221 RESID 104 (E): CB 29.216 29.216 29.757 -0.541 RESID 104 (E): H 7.857 7.857 7.530 0.327 RESID 105 (L): N 122.037 122.037 120.957 1.080 RESID 105 (L): HA 4.036 4.036 3.926 0.110 RESID 105 (L): CA 58.052 58.052 58.150 -0.098 RESID 105 (L): CB 42.114 42.114 41.944 0.169 RESID 105 (L): H 8.685 8.685 8.740 -0.055 RESID 106 (R): N 118.484 118.484 117.488 0.996 RESID 106 (R): HA 3.708 3.708 3.879 -0.171 RESID 106 (R): CA 60.030 60.030 59.709 0.321 RESID 106 (R): CB 30.317 30.317 30.014 0.303 RESID 106 (R): H 8.682 8.682 7.792 0.890 RESID 107 (H): N 118.917 118.917 117.988 0.929 RESID 107 (H): HA 4.296 4.296 4.396 -0.100 RESID 107 (H): CA 59.842 59.842 59.095 0.747 RESID 107 (H): CB 30.576 30.576 29.601 0.975 RESID 107 (H): H 7.803 7.803 7.461 0.342 RESID 108 (V): N 119.662 119.662 119.869 -0.207 RESID 108 (V): HA 3.458 3.458 3.632 -0.174 RESID 108 (V): CA 66.452 66.452 66.021 0.431 RESID 108 (V): CB 31.593 31.593 30.787 0.806 RESID 108 (V): H 7.887 7.887 7.906 -0.019 RESID 109 (M): N 115.981 115.981 117.662 -1.681 RESID 109 (M): HA 4.296 4.296 4.184 0.112 RESID 109 (M): CA 57.062 57.062 57.906 -0.844 RESID 109 (M): H 8.128 8.128 8.178 -0.050 RESID 110 (T): N 116.866 116.866 115.176 1.690 RESID 110 (T): HA 4.080 4.080 3.969 0.111 RESID 110 (T): CA 66.402 66.402 66.495 -0.093 RESID 110 (T): CB 68.574 68.574 68.299 0.275 RESID 110 (T): H 8.302 8.302 7.450 0.852 RESID 111 (N): N 122.811 122.811 118.552 4.259 RESID 111 (N): HA 4.445 4.445 4.475 -0.030 RESID 111 (N): CA 55.811 55.811 55.316 0.495 RESID 111 (N): CB 37.975 37.975 38.046 -0.071 RESID 111 (N): H 7.849 7.849 7.556 0.293 RESID 112 (L): N 118.869 118.869 117.867 1.002 RESID 112 (L): HA 4.345 4.345 4.344 0.001 RESID 112 (L): CA 55.091 55.091 55.775 -0.684 RESID 112 (L): CB 42.080 42.080 42.635 -0.555 RESID 112 (L): H 7.666 7.666 7.503 0.163 RESID 113 (G): N 107.124 107.124 106.550 0.574 RESID 113 (G): CA 45.416 45.416 44.432 0.984 RESID 113 (G): H 7.818 7.818 7.508 0.310 RESID 114 (E): N 120.113 120.113 120.544 -0.431 RESID 114 (E): HA 4.427 4.427 4.509 -0.082 RESID 114 (E): CA 54.596 54.596 54.098 0.498 RESID 114 (E): CB 30.710 30.710 30.987 -0.277 RESID 114 (E): H 7.895 7.895 7.827 0.068 RESID 115 (K): N 124.920 124.920 127.215 -2.295 RESID 115 (K): HA 4.380 4.380 4.245 0.135 RESID 115 (K): CA 55.393 55.393 56.295 -0.902 RESID 115 (K): CB 32.045 32.045 31.641 0.404 RESID 115 (K): H 8.583 8.583 8.589 -0.006 RESID 116 (L): N 124.979 124.979 126.581 -1.602 RESID 116 (L): HA 4.767 4.767 5.094 -0.327 RESID 116 (L): CA 54.081 54.081 53.569 0.512 RESID 116 (L): CB 44.532 44.532 45.003 -0.471 RESID 116 (L): H 8.082 8.082 7.912 0.170 RESID 117 (T): N 114.448 114.448 112.677 1.771 RESID 117 (T): HA 4.452 4.452 4.605 -0.153 RESID 117 (T): CA 60.690 60.690 59.762 0.928 RESID 117 (T): CB 71.051 71.051 71.164 -0.113 RESID 117 (T): H 9.172 9.172 8.319 0.853 RESID 118 (D): N 121.175 121.175 120.052 1.123 RESID 118 (D): HA 4.213 4.213 4.392 -0.179 RESID 118 (D): CA 57.992 57.992 58.123 -0.131 RESID 118 (D): CB 39.670 39.670 40.571 -0.901 RESID 118 (D): H 8.889 8.889 8.735 0.154 RESID 119 (E): N 119.386 119.386 119.885 -0.499 RESID 119 (E): HA 4.088 4.088 4.052 0.036 RESID 119 (E): CA 60.013 60.013 58.827 1.186 RESID 119 (E): CB 29.172 29.172 29.727 -0.555 RESID 119 (E): H 8.665 8.665 7.988 0.677 RESID 120 (E): N 120.564 120.564 119.720 0.844 RESID 120 (E): HA 3.982 3.982 4.057 -0.075 RESID 120 (E): CA 59.252 59.252 59.070 0.182 RESID 120 (E): CB 30.760 30.760 29.738 1.022 RESID 120 (E): H 7.715 7.715 7.381 0.334 RESID 121 (V): N 120.955 120.955 119.635 1.320 RESID 121 (V): HA 3.456 3.456 3.683 -0.227 RESID 121 (V): CA 66.881 66.881 66.544 0.337 RESID 121 (V): CB 31.330 31.330 30.934 0.396 RESID 121 (V): H 8.050 8.050 7.953 0.097 RESID 122 (D): N 120.016 120.016 120.004 0.012 RESID 122 (D): HA 4.363 4.363 4.266 0.097 RESID 122 (D): CA 57.714 57.714 57.774 -0.060 RESID 122 (D): CB 40.453 40.453 40.709 -0.256 RESID 122 (D): H 7.980 7.980 7.875 0.105 RESID 123 (E): N 119.913 119.913 118.648 1.265 RESID 123 (E): HA 4.045 4.045 4.095 -0.050 RESID 123 (E): CA 59.305 59.305 58.949 0.356 RESID 123 (E): CB 29.279 29.279 29.533 -0.254 RESID 123 (E): H 8.033 8.033 7.864 0.169 RESID 124 (M): N 119.642 119.642 118.651 0.991 RESID 124 (M): HA 4.175 4.175 4.039 0.136 RESID 124 (M): CA 60.420 60.420 59.623 0.797 RESID 124 (M): CB 33.408 33.408 32.861 0.547 RESID 124 (M): H 7.930 7.930 7.677 0.253 RESID 125 (I): N 119.663 119.663 118.907 0.756 RESID 125 (I): HA 3.709 3.709 3.719 -0.010 RESID 125 (I): CA 64.339 64.339 64.138 0.201 RESID 125 (I): CB 36.335 36.335 36.519 -0.184 RESID 125 (I): H 8.147 8.147 8.226 -0.079 RESID 126 (R): N 118.998 118.998 118.816 0.182 RESID 126 (R): HA 4.072 4.072 3.951 0.121 RESID 126 (R): CA 59.828 59.828 59.445 0.383 RESID 126 (R): CB 30.331 30.331 30.215 0.116 RESID 126 (R): H 8.431 8.431 8.043 0.388 RESID 127 (E): N 116.058 116.058 118.404 -2.346 RESID 127 (E): HA 3.984 3.984 4.160 -0.176 RESID 127 (E): CA 58.805 58.805 58.623 0.182 RESID 127 (E): CB 29.806 29.806 29.837 -0.031 RESID 127 (E): H 7.899 7.899 7.687 0.212 RESID 128 (A): N 117.702 117.702 119.586 -1.884 RESID 128 (A): HA 4.453 4.453 4.113 0.340 RESID 128 (A): CA 51.720 51.720 53.457 -1.737 RESID 128 (A): CB 22.386 22.386 19.264 3.122 RESID 128 (A): H 7.222 7.222 7.506 -0.284 RESID 129 (D): N 117.996 117.996 119.429 -1.433 RESID 129 (D): HA 4.497 4.497 4.788 -0.291 RESID 129 (D): CA 54.336 54.336 54.033 0.302 RESID 129 (D): CB 40.682 40.682 39.650 1.032 RESID 129 (D): H 7.947 7.947 8.044 -0.097 RESID 130 (I): N 128.199 128.199 124.161 4.038 RESID 130 (I): HA 3.908 3.908 3.858 0.050 RESID 130 (I): CA 63.433 63.433 63.502 -0.069 RESID 130 (I): CB 38.738 38.738 38.545 0.193 RESID 130 (I): H 8.399 8.399 8.152 0.247 RESID 131 (D): N 116.628 116.628 117.556 -0.928 RESID 131 (D): HA 4.513 4.513 4.501 0.012 RESID 131 (D): CA 53.828 53.828 53.769 0.059 RESID 131 (D): CB 39.989 39.989 40.398 -0.409 RESID 131 (D): H 8.258 8.258 7.927 0.331 RESID 132 (G): N 108.616 108.616 108.533 0.083 RESID 132 (G): CA 47.527 47.527 46.054 1.473 RESID 132 (G): H 7.559 7.559 7.694 -0.135 RESID 133 (D): N 120.901 120.901 119.833 1.068 RESID 133 (D): HA 4.478 4.478 4.564 -0.086 RESID 133 (D): CA 53.653 53.653 53.623 0.030 RESID 133 (D): CB 40.271 40.271 41.373 -1.102 RESID 133 (D): H 8.340 8.340 8.720 -0.380 RESID 134 (G): N 112.918 112.918 108.985 3.933 RESID 134 (G): CA 45.868 45.868 44.937 0.931 RESID 134 (G): H 10.366 10.366 8.828 1.538 RESID 135 (Q): N 115.297 115.297 117.647 -2.350 RESID 135 (Q): HA 4.917 4.917 4.682 0.235 RESID 135 (Q): CA 53.227 53.227 54.809 -1.582 RESID 135 (Q): CB 32.342 32.342 33.216 -0.874 RESID 135 (Q): H 8.012 8.012 8.632 -0.620 RESID 136 (V): N 125.463 125.463 122.108 3.355 RESID 136 (V): HA 5.218 5.218 4.938 0.280 RESID 136 (V): CA 61.663 61.663 60.386 1.277 RESID 136 (V): CB 33.758 33.758 31.789 1.969 RESID 136 (V): H 9.133 9.133 8.647 0.486 RESID 137 (N): N 129.402 129.402 126.890 2.512 RESID 137 (N): HA 5.299 5.299 4.515 0.784 RESID 137 (N): CA 51.026 51.026 50.959 0.067 RESID 137 (N): CB 38.285 38.285 39.740 -1.455 RESID 137 (N): H 9.634 9.634 8.253 1.381 RESID 138 (Y): N 118.585 118.585 122.396 -3.811 RESID 138 (Y): HA 3.342 3.342 3.208 0.134 RESID 138 (Y): CA 62.517 62.517 62.971 -0.454 RESID 138 (Y): CB 37.696 37.696 38.232 -0.536 RESID 138 (Y): H 8.400 8.400 8.534 -0.134 RESID 139 (E): N 118.692 118.692 118.521 0.171 RESID 139 (E): HA 3.618 3.618 3.675 -0.057 RESID 139 (E): CA 60.314 60.314 59.683 0.631 RESID 139 (E): CB 29.000 29.000 29.138 -0.138 RESID 139 (E): H 8.095 8.095 8.648 -0.553 RESID 140 (E): N 119.980 119.980 118.885 1.095 RESID 140 (E): HA 3.905 3.905 4.067 -0.162 RESID 140 (E): CA 58.532 58.532 58.764 -0.232 RESID 140 (E): CB 29.707 29.707 29.767 -0.060 RESID 140 (E): H 8.759 8.759 8.249 0.510 RESID 141 (F): N 123.408 123.408 121.733 1.675 RESID 141 (F): HA 3.731 3.731 4.167 -0.436 RESID 141 (F): CA 61.983 61.983 61.414 0.569 RESID 141 (F): CB 40.173 40.173 39.385 0.788 RESID 141 (F): H 8.639 8.639 8.442 0.197 RESID 142 (V): N 119.839 119.839 118.458 1.381 RESID 142 (V): HA 3.044 3.044 3.391 -0.347 RESID 142 (V): CA 67.118 67.118 66.231 0.887 RESID 142 (V): CB 31.515 31.515 30.510 1.005 RESID 142 (V): H 8.781 8.781 8.474 0.307 RESID 143 (Q): N 118.240 118.240 119.649 -1.409 RESID 143 (Q): HA 3.802 3.802 3.975 -0.173 RESID 143 (Q): CA 58.817 58.817 58.770 0.047 RESID 143 (Q): CB 28.175 28.175 28.584 -0.409 RESID 143 (Q): H 7.491 7.491 7.268 0.223 RESID 144 (M): N 116.028 116.028 118.781 -2.753 RESID 144 (M): HA 4.145 4.145 4.119 0.026 RESID 144 (M): CA 55.939 55.939 57.476 -1.537 RESID 144 (M): CB 31.345 31.345 32.560 -1.215 RESID 144 (M): H 7.176 7.176 7.885 -0.709 RESID 145 (M): N 116.272 116.272 116.266 0.006 RESID 145 (M): HA 4.301 4.301 4.238 0.063 RESID 145 (M): CA 55.416 55.416 57.309 -1.893 RESID 145 (M): CB 32.831 32.831 32.813 0.018 RESID 145 (M): H 7.831 7.831 7.447 0.384 RESID 146 (T): N 110.389 110.389 113.761 -3.372 RESID 146 (T): HA 4.308 4.308 4.254 0.054 RESID 146 (T): CA 61.942 61.942 63.136 -1.194 RESID 146 (T): CB 70.244 70.244 69.177 1.067 RESID 146 (T): H 7.474 7.474 7.558 -0.084 RESID 147 (A): N 126.864 126.864 123.632 3.232 RESID 147 (A): HA 4.208 4.208 4.580 -0.372 RESID 147 (A): CA 52.998 52.998 51.145 1.853 RESID 147 (A): CB 19.116 19.116 20.937 -1.821 RESID 147 (A): H 7.622 7.622 7.569 0.053 N HA C CA CB H RESID 3 (Q): 2.613 -0.172 ----- 0.561 -0.445 0.354 RESID 4 (L): 1.170 -0.230 ----- -0.305 0.431 -0.325 RESID 5 (T): 0.210 -0.027 ----- 0.629 0.336 0.788 RESID 6 (E): -0.100 -0.001 ----- -0.160 -0.536 0.196 RESID 7 (E): 1.061 -0.035 ----- 0.854 -0.141 0.097 RESID 8 (Q): 1.361 -0.333 ----- 0.532 0.718 0.097 RESID 9 (I): -1.294 -0.367 ----- 1.329 -0.056 -0.435 RESID 10 (A): -0.423 0.146 ----- -0.170 -0.115 -0.187 RESID 11 (E): 1.116 0.118 ----- 0.611 -0.254 0.023 RESID 12 (F): 1.190 0.747 ----- -2.401 -1.317 1.100 RESID 13 (K): 4.988 -0.118 ----- 0.008 -0.545 0.356 RESID 14 (E): 2.210 -0.056 ----- 0.753 0.058 0.160 RESID 15 (A): -0.156 0.206 ----- 0.258 -0.235 0.184 RESID 16 (F): -0.341 -0.251 ----- 0.404 0.965 1.002 RESID 17 (S): -0.089 0.036 ----- 0.401 -0.328 0.504 RESID 18 (L): 0.686 -0.009 ----- 0.285 -0.345 0.057 RESID 19 (F): 0.154 -0.250 ----- 0.046 2.073 -0.174 RESID 20 (D): -2.160 0.046 ----- -1.091 -0.750 -0.041 RESID 21 (K): 0.647 -0.071 ----- 0.447 0.003 -0.366 RESID 22 (D): -0.856 0.070 ----- -0.963 -0.659 -0.240 RESID 23 (G): 0.059 ----- ----- 0.964 ----- -0.040 RESID 24 (D): 1.078 -0.012 ----- 0.096 -1.065 0.203 RESID 25 (G): 3.661 ----- ----- 0.083 ----- 1.504 RESID 26 (T): -1.299 0.078 ----- -0.741 1.096 -0.204 RESID 27 (I): -1.337 0.067 ----- 0.149 1.635 0.961 RESID 28 (T): -1.838 -0.054 ----- -0.213 0.859 -0.955 RESID 29 (T): -1.733 -0.231 ----- -0.272 -0.836 0.418 RESID 30 (K): -0.840 0.052 ----- -0.549 0.348 -0.357 RESID 31 (E): 2.259 -0.097 ----- 0.287 -0.167 0.093 RESID 32 (L): -0.983 -0.014 ----- 0.709 0.054 0.048 RESID 33 (G): 1.838 ----- ----- 0.642 ----- 0.374 RESID 34 (T): -0.391 -0.054 ----- 0.027 -0.263 0.569 RESID 35 (V): 0.522 0.077 ----- -0.549 -0.235 0.129 RESID 36 (M): 1.244 -0.230 ----- 1.144 -0.501 0.249 RESID 37 (R): -0.061 0.765 ----- -0.487 -0.097 0.858 RESID 38 (S): 6.554 0.114 ----- 0.968 0.036 0.194 RESID 39 (L): 0.830 0.055 ----- -0.867 -0.445 -0.111 RESID 40 (G): 0.744 ----- ----- 1.071 ----- 0.303 RESID 41 (Q): -2.370 -0.052 ----- -0.293 -0.099 -0.289 RESID 42 (N): -7.756 0.218 ----- 1.242 0.669 0.194 RESID 43 (P): ----- 0.267 ----- -0.320 -0.485 ----- RESID 44 (T): -0.046 0.047 ----- -0.274 -0.164 0.494 RESID 45 (E): -2.638 0.103 ----- -0.438 ----- -0.225 RESID 46 (A): 0.750 -0.133 ----- 0.508 -0.063 0.018 RESID 47 (E): -1.128 -0.039 ----- 0.208 0.267 0.171 RESID 48 (L): -0.212 0.115 ----- -0.358 0.552 -0.546 RESID 49 (Q): 0.217 -0.151 ----- -0.142 0.407 0.466 RESID 50 (D): 0.776 0.003 ----- 0.268 -0.150 0.763 RESID 51 (M): -1.198 0.069 ----- -0.454 0.151 -0.151 RESID 52 (I): 0.199 0.052 ----- -0.857 -0.374 -0.201 RESID 53 (N): 0.738 0.029 ----- 0.232 0.078 0.795 RESID 54 (E): -1.818 -0.037 ----- 0.579 1.144 -0.632 RESID 55 (V): -0.086 0.297 ----- -2.478 1.431 -0.036 RESID 56 (D): 0.267 -0.290 ----- -0.430 0.366 -0.135 RESID 57 (A): 1.196 0.045 ----- 0.561 -0.255 -0.575 RESID 58 (D): -2.546 0.068 ----- -0.855 -0.811 0.203 RESID 59 (G): -0.642 ----- ----- 1.339 ----- -0.325 RESID 60 (N): 0.169 -0.129 ----- 0.533 -2.431 -0.662 RESID 61 (G): 3.303 ----- ----- 0.078 ----- 1.424 RESID 62 (T): -1.090 -0.414 ----- -0.196 -0.159 -0.615 RESID 63 (I): -0.620 0.482 ----- -1.719 1.341 0.056 RESID 64 (D): -0.454 0.442 ----- -1.439 0.712 0.647 RESID 65 (F): -1.758 0.416 ----- 1.543 -0.761 0.169 RESID 66 (P): ----- 0.216 ----- 2.009 0.094 ----- RESID 67 (E): -0.427 0.013 ----- -0.754 0.922 0.183 RESID 68 (F): 4.335 -0.564 ----- 0.761 1.151 1.005 RESID 69 (L): -0.440 -0.638 ----- 0.186 -0.237 1.495 RESID 70 (T): 1.091 0.008 ----- 0.385 -0.151 -0.329 RESID 71 (M): -0.838 -0.251 ----- -0.698 -1.607 -0.237 RESID 72 (M): -0.522 -0.236 ----- -2.045 -2.878 0.154 RESID 73 (A): -1.257 0.241 ----- -1.634 1.296 0.296 RESID 74 (R): -0.092 0.224 ----- -1.904 0.544 -0.679 RESID 76 (M): ----- 0.207 ----- -1.813 0.118 ----- RESID 77 (K): 6.785 -0.229 ----- 1.505 -1.471 0.504 RESID 78 (D): 2.756 0.266 ----- -0.455 0.432 -0.289 RESID 79 (T): 0.556 0.265 ----- -1.123 0.626 -0.388 RESID 80 (D): 0.500 -0.016 ----- 0.065 -0.037 0.019 RESID 81 (S): 0.715 0.313 ----- -1.394 0.505 0.232 RESID 82 (E): 0.716 0.074 ----- -0.251 0.226 -0.168 RESID 83 (E): 0.212 0.107 ----- -0.101 0.056 0.416 RESID 84 (E): 0.893 -0.053 ----- 0.459 0.415 0.379 RESID 85 (I): 1.803 -0.128 ----- 0.296 -0.467 0.270 RESID 86 (R): 1.515 -0.011 ----- -0.024 -0.306 0.613 RESID 87 (E): -0.806 0.083 ----- -0.270 0.144 -0.405 RESID 88 (A): -0.125 0.308 ----- 0.136 -0.493 0.154 RESID 89 (F): -1.073 -0.564 ----- 1.457 0.432 0.618 RESID 90 (R): -3.185 -0.047 ----- -0.244 0.226 0.101 RESID 91 (V): 0.792 -0.154 ----- 0.599 -0.191 -0.080 RESID 92 (F): 2.868 -0.190 ----- 1.753 0.659 0.433 RESID 93 (D): -3.212 -0.040 ----- -1.847 -1.575 0.198 RESID 94 (K): 0.256 -0.178 ----- 0.818 0.050 -0.572 RESID 95 (D): -1.363 0.071 ----- -0.674 -0.651 0.272 RESID 96 (G): 1.161 ----- ----- 1.074 ----- 0.076 RESID 97 (N): 0.378 0.001 ----- -0.137 -0.746 -0.179 RESID 98 (G): 5.401 ----- ----- -0.463 ----- 2.058 RESID 99 (Y): -1.906 0.081 ----- -1.552 0.606 -0.750 RESID 100 (I): 4.124 0.337 ----- 0.698 -1.549 1.088 RESID 101 (S): 1.897 -0.019 ----- -0.120 0.324 0.397 RESID 102 (A): -0.331 -0.166 ----- 0.628 -0.544 0.202 RESID 103 (A): -2.494 -0.012 ----- 0.548 -0.262 0.639 RESID 104 (E): 0.588 -0.011 ----- 0.221 -0.541 0.327 RESID 105 (L): 1.080 0.110 ----- -0.098 0.169 -0.055 RESID 106 (R): 0.996 -0.171 ----- 0.321 0.303 0.890 RESID 107 (H): 0.929 -0.100 ----- 0.747 0.975 0.342 RESID 108 (V): -0.207 -0.174 ----- 0.431 0.806 -0.019 RESID 109 (M): -1.681 0.112 ----- -0.844 ----- -0.050 RESID 110 (T): 1.690 0.111 ----- -0.093 0.275 0.852 RESID 111 (N): 4.259 -0.030 ----- 0.495 -0.071 0.293 RESID 112 (L): 1.002 0.001 ----- -0.684 -0.555 0.163 RESID 113 (G): 0.574 ----- ----- 0.984 ----- 0.310 RESID 114 (E): -0.431 -0.082 ----- 0.498 -0.277 0.068 RESID 115 (K): -2.295 0.135 ----- -0.902 0.404 -0.006 RESID 116 (L): -1.602 -0.327 ----- 0.512 -0.471 0.170 RESID 117 (T): 1.771 -0.153 ----- 0.928 -0.113 0.853 RESID 118 (D): 1.123 -0.179 ----- -0.131 -0.901 0.154 RESID 119 (E): -0.499 0.036 ----- 1.186 -0.555 0.677 RESID 120 (E): 0.844 -0.075 ----- 0.182 1.022 0.334 RESID 121 (V): 1.320 -0.227 ----- 0.337 0.396 0.097 RESID 122 (D): 0.012 0.097 ----- -0.060 -0.256 0.105 RESID 123 (E): 1.265 -0.050 ----- 0.356 -0.254 0.169 RESID 124 (M): 0.991 0.136 ----- 0.797 0.547 0.253 RESID 125 (I): 0.756 -0.010 ----- 0.201 -0.184 -0.079 RESID 126 (R): 0.182 0.121 ----- 0.383 0.116 0.388 RESID 127 (E): -2.346 -0.176 ----- 0.182 -0.031 0.212 RESID 128 (A): -1.884 0.340 ----- -1.737 3.122 -0.284 RESID 129 (D): -1.433 -0.291 ----- 0.302 1.032 -0.097 RESID 130 (I): 4.038 0.050 ----- -0.069 0.193 0.247 RESID 131 (D): -0.928 0.012 ----- 0.059 -0.409 0.331 RESID 132 (G): 0.083 ----- ----- 1.473 ----- -0.135 RESID 133 (D): 1.068 -0.086 ----- 0.030 -1.102 -0.380 RESID 134 (G): 3.933 ----- ----- 0.931 ----- 1.538 RESID 135 (Q): -2.350 0.235 ----- -1.582 -0.874 -0.620 RESID 136 (V): 3.355 0.280 ----- 1.277 1.969 0.486 RESID 137 (N): 2.512 0.784 ----- 0.067 -1.455 1.381 RESID 138 (Y): -3.811 0.134 ----- -0.454 -0.536 -0.134 RESID 139 (E): 0.171 -0.057 ----- 0.631 -0.138 -0.553 RESID 140 (E): 1.095 -0.162 ----- -0.232 -0.060 0.510 RESID 141 (F): 1.675 -0.436 ----- 0.569 0.788 0.197 RESID 142 (V): 1.381 -0.347 ----- 0.887 1.005 0.307 RESID 143 (Q): -1.409 -0.173 ----- 0.047 -0.409 0.223 RESID 144 (M): -2.753 0.026 ----- -1.537 -1.215 -0.709 RESID 145 (M): 0.006 0.063 ----- -1.893 0.018 0.384 RESID 146 (T): -3.372 0.054 ----- -1.194 1.067 -0.084 RESID 147 (A): 3.232 -0.372 ----- 1.853 -1.821 0.053 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 141 Average Difference: -0.292 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 156 Average Difference: -0.021 +/- 0.240 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: 0.884 ppm Count: 145 Average Difference: -0.017 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 132 Average Difference: 0.005 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 141 Average Difference: -0.179 +/- 0.503 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.660 -0.020 RESID 2 (D): CA 54.613 54.613 53.874 0.739 RESID 2 (D): CB 41.351 41.351 40.981 0.370 RESID 3 (Q): N 120.300 120.300 120.930 -0.630 RESID 3 (Q): HA 4.373 4.373 4.435 -0.062 RESID 3 (Q): CA 55.498 55.498 55.193 0.305 RESID 3 (Q): CB 29.778 29.778 29.602 0.176 RESID 3 (Q): H 8.388 8.388 8.080 0.308 RESID 4 (L): N 123.525 123.525 121.584 1.941 RESID 4 (L): HA 4.687 4.687 4.563 0.124 RESID 4 (L): CA 54.359 54.359 54.643 -0.284 RESID 4 (L): CB 43.653 43.653 41.933 1.720 RESID 4 (L): H 8.299 8.299 8.460 -0.161 RESID 5 (T): N 113.299 113.299 114.315 -1.016 RESID 5 (T): HA 4.476 4.476 4.506 -0.030 RESID 5 (T): CA 60.463 60.463 59.976 0.487 RESID 5 (T): CB 71.250 71.250 71.082 0.168 RESID 5 (T): H 8.651 8.651 8.000 0.651 RESID 6 (E): N 120.620 120.620 121.595 -0.975 RESID 6 (E): HA 3.975 3.975 3.947 0.028 RESID 6 (E): CA 59.935 59.935 60.372 -0.437 RESID 6 (E): CB 29.199 29.199 29.625 -0.426 RESID 6 (E): H 9.014 9.014 8.847 0.167 RESID 7 (E): N 119.586 119.586 117.898 1.688 RESID 7 (E): HA 4.068 4.068 4.037 0.031 RESID 7 (E): CA 59.943 59.943 59.016 0.927 RESID 7 (E): CB 29.078 29.078 29.246 -0.168 RESID 7 (E): H 8.713 8.713 8.627 0.086 RESID 8 (Q): N 120.413 120.413 119.023 1.390 RESID 8 (Q): HA 3.825 3.825 3.994 -0.169 RESID 8 (Q): CA 58.775 58.775 58.181 0.594 RESID 8 (Q): CB 29.460 29.460 28.677 0.783 RESID 8 (Q): H 7.719 7.719 7.590 0.129 RESID 9 (I): N 119.362 119.362 120.726 -1.364 RESID 9 (I): HA 3.668 3.668 3.806 -0.138 RESID 9 (I): CA 66.235 66.235 65.205 1.030 RESID 9 (I): CB 37.821 37.821 37.856 -0.035 RESID 9 (I): H 8.267 8.267 8.445 -0.178 RESID 10 (A): N 121.321 121.321 121.285 0.036 RESID 10 (A): HA 4.118 4.118 4.001 0.117 RESID 10 (A): CA 55.397 55.397 55.458 -0.061 RESID 10 (A): CB 17.796 17.796 17.930 -0.134 RESID 10 (A): H 8.023 8.023 8.248 -0.225 RESID 11 (E): N 119.865 119.865 118.573 1.292 RESID 11 (E): HA 4.141 4.141 4.073 0.068 RESID 11 (E): CA 59.411 59.411 59.154 0.257 RESID 11 (E): CB 29.208 29.208 29.270 -0.062 RESID 11 (E): H 7.761 7.761 7.639 0.122 RESID 12 (F): N 119.971 119.971 118.147 1.824 RESID 12 (F): HA 5.023 5.023 4.552 0.471 RESID 12 (F): CA 58.712 58.712 59.491 -0.779 RESID 12 (F): CB 37.517 37.517 38.846 -1.329 RESID 12 (F): H 8.479 8.479 7.184 1.295 RESID 13 (K): N 123.604 123.604 120.159 3.445 RESID 13 (K): HA 3.974 3.974 4.179 -0.205 RESID 13 (K): CA 59.956 59.956 60.053 -0.097 RESID 13 (K): CB 31.778 31.778 32.323 -0.545 RESID 13 (K): H 9.222 9.222 8.834 0.388 RESID 14 (E): N 120.976 120.976 118.301 2.675 RESID 14 (E): HA 4.113 4.113 4.230 -0.117 RESID 14 (E): CA 59.562 59.562 59.077 0.485 RESID 14 (E): CB 29.415 29.415 29.505 -0.090 RESID 14 (E): H 7.924 7.924 7.763 0.161 RESID 15 (A): N 122.303 122.303 122.743 -0.440 RESID 15 (A): HA 4.324 4.324 4.226 0.098 RESID 15 (A): CA 55.138 55.138 54.950 0.188 RESID 15 (A): CB 18.002 18.002 18.366 -0.364 RESID 15 (A): H 7.990 7.990 7.806 0.184 RESID 16 (F): N 119.011 119.011 118.989 0.022 RESID 16 (F): HA 3.270 3.270 3.539 -0.269 RESID 16 (F): CA 61.988 61.988 61.239 0.749 RESID 16 (F): CB 39.906 39.906 39.071 0.835 RESID 16 (F): H 8.666 8.666 7.821 0.845 RESID 17 (S): N 113.988 113.988 114.320 -0.332 RESID 17 (S): HA 4.086 4.086 4.155 -0.069 RESID 17 (S): CA 61.532 61.532 61.402 0.130 RESID 17 (S): CB 62.921 62.921 63.193 -0.272 RESID 17 (S): H 8.202 8.202 7.985 0.217 RESID 18 (L): N 120.913 120.913 120.972 -0.059 RESID 18 (L): HA 3.950 3.950 4.055 -0.105 RESID 18 (L): CA 57.487 57.487 57.103 0.384 RESID 18 (L): CB 41.523 41.523 42.011 -0.488 RESID 18 (L): H 7.280 7.280 7.417 -0.137 RESID 19 (F): N 113.613 113.613 114.186 -0.573 RESID 19 (F): HA 4.032 4.032 4.192 -0.160 RESID 19 (F): CA 59.406 59.406 59.901 -0.495 RESID 19 (F): CB 41.557 41.557 39.180 2.377 RESID 19 (F): H 7.070 7.070 7.388 -0.318 RESID 20 (D): N 117.393 117.393 118.902 -1.509 RESID 20 (D): HA 4.593 4.593 4.461 0.132 RESID 20 (D): CA 52.468 52.468 53.821 -1.353 RESID 20 (D): CB 39.296 39.296 40.495 -1.200 RESID 20 (D): H 7.790 7.790 7.665 0.125 RESID 21 (K): N 124.292 124.292 125.259 -0.967 RESID 21 (K): HA 3.978 3.978 4.029 -0.051 RESID 21 (K): CA 58.320 58.320 58.057 0.263 RESID 21 (K): CB 32.673 32.673 32.799 -0.126 RESID 21 (K): H 7.707 7.707 8.127 -0.420 RESID 22 (D): N 114.139 114.139 115.291 -1.152 RESID 22 (D): HA 4.580 4.580 4.536 0.044 RESID 22 (D): CA 52.791 52.791 53.650 -0.859 RESID 22 (D): CB 39.565 39.565 40.775 -1.210 RESID 22 (D): H 8.025 8.025 8.062 -0.037 RESID 23 (G): N 109.378 109.378 108.705 0.673 RESID 23 (G): CA 47.216 47.216 46.315 0.901 RESID 23 (G): H 7.661 7.661 7.724 -0.063 RESID 24 (D): N 121.022 121.022 119.964 1.058 RESID 24 (D): HA 4.515 4.515 4.527 -0.012 RESID 24 (D): CA 53.678 53.678 53.688 -0.009 RESID 24 (D): CB 40.503 40.503 41.653 -1.150 RESID 24 (D): H 8.466 8.466 8.389 0.077 RESID 25 (G): N 112.810 112.810 109.897 2.913 RESID 25 (G): CA 45.346 45.346 45.170 0.176 RESID 25 (G): H 10.507 10.507 9.172 1.335 RESID 26 (T): N 112.094 112.094 111.433 0.661 RESID 26 (T): HA 5.431 5.431 5.452 -0.021 RESID 26 (T): CA 59.576 59.576 60.282 -0.706 RESID 26 (T): CB 72.730 72.730 72.070 0.660 RESID 26 (T): H 8.191 8.191 8.237 -0.046 RESID 27 (I): N 126.447 126.447 126.062 0.385 RESID 27 (I): HA 4.767 4.767 4.258 0.509 RESID 27 (I): CA 61.130 61.130 60.980 0.150 RESID 27 (I): CB 39.988 39.988 38.421 1.567 RESID 27 (I): H 9.845 9.845 8.886 0.959 RESID 28 (T): N 116.315 116.315 117.816 -1.501 RESID 28 (T): HA 4.894 4.894 4.934 -0.040 RESID 28 (T): CA 59.217 59.217 59.892 -0.675 RESID 28 (T): CB 72.480 72.480 71.448 1.032 RESID 28 (T): H 8.322 8.322 8.631 -0.309 RESID 29 (T): N 112.270 112.270 111.946 0.324 RESID 29 (T): HA 3.790 3.790 4.103 -0.313 RESID 29 (T): CA 66.207 66.207 65.930 0.278 RESID 29 (T): CB 67.737 67.737 68.476 -0.739 RESID 29 (T): H 9.251 9.251 8.760 0.491 RESID 30 (K): N 121.127 121.127 121.670 -0.543 RESID 30 (K): HA 4.118 4.118 4.101 0.017 RESID 30 (K): CA 59.257 59.257 59.041 0.216 RESID 30 (K): CB 32.533 32.533 31.869 0.664 RESID 30 (K): H 7.569 7.569 8.046 -0.477 RESID 31 (E): N 121.876 121.876 120.082 1.794 RESID 31 (E): HA 4.016 4.016 4.039 -0.023 RESID 31 (E): CA 59.457 59.457 59.319 0.138 RESID 31 (E): CB 29.551 29.551 29.557 -0.006 RESID 31 (E): H 7.715 7.715 7.760 -0.045 RESID 32 (L): N 120.674 120.674 120.683 -0.009 RESID 32 (L): HA 4.194 4.194 4.238 -0.044 RESID 32 (L): CA 58.187 58.187 57.395 0.792 RESID 32 (L): CB 42.156 42.156 42.068 0.088 RESID 32 (L): H 8.592 8.592 7.811 0.781 RESID 33 (G): N 106.859 106.859 106.351 0.508 RESID 33 (G): CA 48.227 48.227 47.813 0.414 RESID 33 (G): H 8.861 8.861 8.662 0.199 RESID 34 (T): N 118.512 118.512 118.104 0.408 RESID 34 (T): HA 3.935 3.935 3.941 -0.006 RESID 34 (T): CA 66.964 66.964 67.078 -0.114 RESID 34 (T): CB 68.610 68.610 68.434 0.176 RESID 34 (T): H 7.965 7.965 8.241 -0.276 RESID 35 (V): N 122.456 122.456 121.503 0.953 RESID 35 (V): HA 3.571 3.571 3.579 -0.008 RESID 35 (V): CA 66.559 66.559 66.494 0.065 RESID 35 (V): CB 31.531 31.531 31.611 -0.080 RESID 35 (V): H 7.532 7.532 7.331 0.201 RESID 36 (M): N 118.015 118.015 117.893 0.122 RESID 36 (M): HA 3.899 3.899 4.016 -0.117 RESID 36 (M): CA 60.156 60.156 59.450 0.706 RESID 36 (M): CB 31.731 31.731 32.203 -0.472 RESID 36 (M): H 8.525 8.525 8.294 0.231 RESID 37 (R): N 119.604 119.604 119.624 -0.020 RESID 37 (R): HA 4.781 4.781 3.979 0.802 RESID 37 (R): CA 59.256 59.256 60.168 -0.912 RESID 37 (R): CB 29.613 29.613 29.974 -0.361 RESID 37 (R): H 8.579 8.579 7.994 0.585 RESID 38 (S): N 119.543 119.543 114.980 4.563 RESID 38 (S): HA 4.396 4.396 4.275 0.121 RESID 38 (S): CA 61.758 61.758 60.927 0.831 RESID 38 (S): CB 62.691 62.691 62.769 -0.078 RESID 38 (S): H 7.939 7.939 7.840 0.099 RESID 39 (L): N 120.454 120.454 119.523 0.931 RESID 39 (L): HA 4.441 4.441 4.401 0.040 RESID 39 (L): CA 54.616 54.616 55.325 -0.709 RESID 39 (L): CB 42.130 42.130 42.507 -0.377 RESID 39 (L): H 7.394 7.394 7.481 -0.087 RESID 40 (G): N 107.378 107.378 106.677 0.701 RESID 40 (G): CA 45.615 45.615 44.523 1.092 RESID 40 (G): H 7.897 7.897 7.669 0.228 RESID 41 (Q): N 118.330 118.330 120.418 -2.088 RESID 41 (Q): HA 4.501 4.501 4.478 0.023 RESID 41 (Q): CA 54.318 54.318 54.534 -0.216 RESID 41 (Q): CB 30.494 30.494 31.000 -0.506 RESID 41 (Q): H 7.883 7.883 8.236 -0.353 RESID 42 (N): N 116.488 116.488 124.606 -8.118 RESID 42 (N): HA 5.212 5.212 5.056 0.156 RESID 42 (N): CA 51.128 51.128 50.258 0.870 RESID 42 (N): CB 39.171 39.171 39.099 0.072 RESID 42 (N): H 8.697 8.697 8.625 0.072 RESID 43 (P): HA 4.784 4.784 4.687 0.097 RESID 43 (P): CA 62.322 62.322 62.737 -0.415 RESID 43 (P): CB 32.278 32.278 32.458 -0.180 RESID 44 (T): N 112.452 112.452 112.814 -0.362 RESID 44 (T): HA 4.461 4.461 4.351 0.110 RESID 44 (T): CA 60.411 60.411 60.895 -0.484 RESID 44 (T): CB 71.068 71.068 70.323 0.745 RESID 44 (T): H 8.678 8.678 8.184 0.494 RESID 45 (E): N 120.954 120.954 122.386 -1.432 RESID 45 (E): HA 4.010 4.010 3.895 0.115 RESID 45 (E): CA 59.883 59.883 60.512 -0.629 RESID 45 (E): H 8.803 8.803 8.955 -0.152 RESID 46 (A): N 120.643 120.643 120.758 -0.115 RESID 46 (A): HA 4.117 4.117 4.231 -0.114 RESID 46 (A): CA 55.013 55.013 54.531 0.482 RESID 46 (A): CB 18.173 18.173 18.220 -0.047 RESID 46 (A): H 8.272 8.272 8.272 0.000 RESID 47 (E): N 119.059 119.059 120.180 -1.121 RESID 47 (E): HA 4.035 4.035 4.014 0.020 RESID 47 (E): CA 59.163 59.163 59.086 0.077 RESID 47 (E): CB 29.926 29.926 29.737 0.189 RESID 47 (E): H 7.686 7.686 7.515 0.171 RESID 48 (L): N 119.848 119.848 119.922 -0.074 RESID 48 (L): HA 4.025 4.025 3.916 0.109 RESID 48 (L): CA 57.841 57.841 58.199 -0.358 RESID 48 (L): CB 42.430 42.430 41.917 0.513 RESID 48 (L): H 8.036 8.036 8.524 -0.488 RESID 49 (Q): N 118.226 118.226 117.419 0.807 RESID 49 (Q): HA 3.803 3.803 3.967 -0.164 RESID 49 (Q): CA 58.561 58.561 58.346 0.215 RESID 49 (Q): CB 28.242 28.242 27.836 0.406 RESID 49 (Q): H 8.323 8.323 7.675 0.648 RESID 50 (D): N 119.928 119.928 120.922 -0.994 RESID 50 (D): HA 4.398 4.398 4.425 -0.027 RESID 50 (D): CA 57.609 57.609 56.838 0.771 RESID 50 (D): CB 40.633 40.633 40.682 -0.049 RESID 50 (D): H 8.147 8.147 7.597 0.550 RESID 51 (M): N 117.796 117.796 118.773 -0.977 RESID 51 (M): HA 4.050 4.050 4.323 -0.273 RESID 51 (M): CA 59.555 59.555 59.574 -0.019 RESID 51 (M): CB 32.846 32.846 32.743 0.103 RESID 51 (M): H 7.814 7.814 7.803 0.011 RESID 52 (I): N 118.474 118.474 117.349 1.125 RESID 52 (I): HA 3.599 3.599 3.658 -0.059 RESID 52 (I): CA 64.106 64.106 64.522 -0.416 RESID 52 (I): CB 37.059 37.059 37.609 -0.550 RESID 52 (I): H 7.685 7.685 7.649 0.036 RESID 53 (N): N 118.591 118.591 116.553 2.038 RESID 53 (N): HA 4.417 4.417 4.545 -0.128 RESID 53 (N): CA 55.905 55.905 54.979 0.926 RESID 53 (N): CB 37.991 37.991 38.575 -0.584 RESID 53 (N): H 8.786 8.786 7.951 0.835 RESID 54 (E): N 115.327 115.327 118.983 -3.656 RESID 54 (E): HA 4.048 4.048 4.111 -0.063 RESID 54 (E): CA 59.077 59.077 59.034 0.043 RESID 54 (E): CB 30.925 30.925 29.934 0.990 RESID 54 (E): H 7.368 7.368 8.114 -0.746 RESID 55 (V): N 111.285 111.285 110.586 0.699 RESID 55 (V): HA 4.227 4.227 4.258 -0.031 RESID 55 (V): CA 60.832 60.832 60.899 -0.067 RESID 55 (V): CB 33.316 33.316 31.505 1.811 RESID 55 (V): H 7.133 7.133 7.236 -0.103 RESID 56 (D): N 121.291 121.291 121.418 -0.127 RESID 56 (D): HA 4.468 4.468 4.936 -0.468 RESID 56 (D): CA 53.700 53.700 53.095 0.605 RESID 56 (D): CB 40.583 40.583 40.443 0.140 RESID 56 (D): H 7.567 7.567 7.586 -0.019 RESID 57 (A): N 131.432 131.432 130.529 0.903 RESID 57 (A): HA 4.229 4.229 4.173 0.056 RESID 57 (A): CA 54.355 54.355 53.906 0.449 RESID 57 (A): CB 19.695 19.695 19.974 -0.280 RESID 57 (A): H 8.064 8.064 8.937 -0.873 RESID 58 (D): N 114.063 114.063 116.454 -2.391 RESID 58 (D): HA 4.637 4.637 4.578 0.059 RESID 58 (D): CA 52.768 52.768 53.545 -0.777 RESID 58 (D): CB 39.848 39.848 40.577 -0.729 RESID 58 (D): H 8.211 8.211 8.020 0.191 RESID 59 (G): N 108.646 108.646 109.143 -0.497 RESID 59 (G): CA 47.200 47.200 45.906 1.294 RESID 59 (G): H 7.584 7.584 7.908 -0.324 RESID 60 (N): N 118.886 118.886 118.562 0.324 RESID 60 (N): HA 4.620 4.620 4.772 -0.152 RESID 60 (N): CA 52.677 52.677 52.292 0.385 RESID 60 (N): CB 37.579 37.579 39.606 -2.027 RESID 60 (N): H 8.162 8.162 8.710 -0.548 RESID 61 (G): N 113.458 113.458 109.858 3.600 RESID 61 (G): CA 45.639 45.639 45.424 0.215 RESID 61 (G): H 10.568 10.568 8.934 1.634 RESID 62 (T): N 108.490 108.490 110.274 -1.784 RESID 62 (T): HA 4.800 4.800 5.137 -0.337 RESID 62 (T): CA 59.327 59.327 59.965 -0.638 RESID 62 (T): CB 72.409 72.409 72.304 0.105 RESID 62 (T): H 7.643 7.643 8.282 -0.639 RESID 63 (I): N 123.350 123.350 123.289 0.061 RESID 63 (I): HA 5.214 5.214 4.701 0.513 RESID 63 (I): CA 59.051 59.051 60.764 -1.712 RESID 63 (I): CB 39.605 39.605 38.353 1.252 RESID 63 (I): H 8.544 8.544 8.440 0.104 RESID 64 (D): N 128.480 128.480 128.768 -0.288 RESID 64 (D): HA 5.507 5.507 5.132 0.375 RESID 64 (D): CA 51.985 51.985 53.302 -1.317 RESID 64 (D): CB 42.203 42.203 41.512 0.691 RESID 64 (D): H 8.902 8.902 8.508 0.394 RESID 65 (F): N 118.622 118.622 120.557 -1.935 RESID 65 (F): HA 3.979 3.979 3.766 0.213 RESID 65 (F): CA 63.085 63.085 61.700 1.385 RESID 65 (F): CB 35.902 35.902 36.627 -0.725 RESID 65 (F): H 8.967 8.967 8.887 0.080 RESID 66 (P): HA 3.888 3.888 3.686 0.202 RESID 66 (P): CA 66.850 66.850 64.919 1.931 RESID 66 (P): CB 30.800 30.800 30.783 0.017 RESID 67 (E): N 118.243 118.243 119.263 -1.020 RESID 67 (E): HA 3.965 3.965 3.943 0.022 RESID 67 (E): CA 59.045 59.045 59.500 -0.455 RESID 67 (E): CB 29.874 29.874 29.002 0.872 RESID 67 (E): H 8.420 8.420 8.133 0.287 RESID 68 (F): N 124.020 124.020 119.968 4.052 RESID 68 (F): HA 3.785 3.785 4.283 -0.498 RESID 68 (F): CA 61.487 61.487 60.702 0.785 RESID 68 (F): CB 40.782 40.782 39.469 1.313 RESID 68 (F): H 8.638 8.638 7.655 0.983 RESID 69 (L): N 120.062 120.062 120.401 -0.339 RESID 69 (L): HA 3.368 3.368 3.769 -0.401 RESID 69 (L): CA 57.854 57.854 57.693 0.161 RESID 69 (L): CB 41.385 41.385 41.510 -0.125 RESID 69 (L): H 8.972 8.972 7.386 1.586 RESID 70 (T): N 115.488 115.488 114.433 1.055 RESID 70 (T): HA 3.697 3.697 3.799 -0.102 RESID 70 (T): CA 66.558 66.558 66.191 0.367 RESID 70 (T): CB 68.396 68.396 68.625 -0.229 RESID 70 (T): H 7.855 7.855 8.403 -0.548 RESID 71 (M): N 119.627 119.627 119.849 -0.222 RESID 71 (M): HA 3.757 3.757 4.001 -0.244 RESID 71 (M): CA 58.334 58.334 58.711 -0.377 RESID 71 (M): CB 30.736 30.736 32.224 -1.488 RESID 71 (M): H 7.155 7.155 7.317 -0.162 RESID 72 (M): N 116.046 116.046 116.421 -0.375 RESID 72 (M): HA 3.977 3.977 4.061 -0.084 RESID 72 (M): CA 55.138 55.138 57.725 -2.587 RESID 72 (M): CB 29.103 29.103 32.684 -3.581 RESID 72 (M): H 7.646 7.646 7.116 0.530 RESID 73 (A): N 120.685 120.685 122.004 -1.319 RESID 73 (A): HA 4.182 4.182 3.870 0.312 RESID 73 (A): CA 53.100 53.100 55.033 -1.933 RESID 73 (A): CB 19.292 19.292 17.824 1.468 RESID 73 (A): H 8.080 8.080 8.185 -0.105 RESID 74 (R): N 118.501 118.501 118.037 0.464 RESID 74 (R): HA 4.188 4.188 3.983 0.205 RESID 74 (R): CA 56.977 56.977 58.276 -1.299 RESID 74 (R): CB 30.517 30.517 29.620 0.897 RESID 74 (R): H 7.367 7.367 7.625 -0.258 RESID 76 (M): HA 4.413 4.413 4.128 0.285 RESID 76 (M): CA 55.804 55.804 58.224 -2.420 RESID 76 (M): CB 33.291 33.291 33.130 0.161 RESID 77 (K): N 121.563 121.563 118.024 3.539 RESID 77 (K): HA 4.321 4.321 4.463 -0.142 RESID 77 (K): CA 56.418 56.418 55.651 0.766 RESID 77 (K): CB 33.251 33.251 34.288 -1.037 RESID 77 (K): H 8.253 8.253 7.665 0.588 RESID 78 (D): N 121.953 121.953 122.048 -0.095 RESID 78 (D): HA 4.618 4.618 4.709 -0.091 RESID 78 (D): CA 54.855 54.855 52.457 2.398 RESID 78 (D): CB 41.116 41.116 42.326 -1.210 RESID 78 (D): H 8.362 8.362 8.270 0.092 RESID 79 (T): N 113.276 113.276 113.316 -0.040 RESID 79 (T): HA 4.305 4.305 4.124 0.181 RESID 79 (T): CA 62.124 62.124 65.494 -3.370 RESID 79 (T): CB 69.634 69.634 68.237 1.397 RESID 79 (T): H 8.014 8.014 8.492 -0.478 RESID 80 (D): N 122.850 122.850 121.946 0.904 RESID 80 (D): HA 4.675 4.675 4.403 0.272 RESID 80 (D): CA 54.655 54.655 56.943 -2.288 RESID 80 (D): CB 41.424 41.424 39.970 1.454 RESID 80 (D): H 8.316 8.316 8.258 0.058 RESID 81 (S): N 116.864 116.864 115.291 1.573 RESID 81 (S): HA 4.429 4.429 4.095 0.334 RESID 81 (S): CA 59.337 59.337 61.511 -2.174 RESID 81 (S): CB 63.672 63.672 63.165 0.507 RESID 81 (S): H 8.391 8.391 7.621 0.770 RESID 82 (E): N 122.561 122.561 121.162 1.399 RESID 82 (E): HA 4.073 4.073 4.000 0.073 RESID 82 (E): CA 59.179 59.179 59.146 0.033 RESID 82 (E): CB 29.512 29.512 29.577 -0.065 RESID 82 (E): H 8.479 8.479 7.914 0.565 RESID 83 (E): N 119.348 119.348 120.070 -0.722 RESID 83 (E): HA 4.044 4.044 4.024 0.020 RESID 83 (E): CA 59.647 59.647 59.456 0.191 RESID 83 (E): CB 29.531 29.531 29.650 -0.119 RESID 83 (E): H 8.279 8.279 7.867 0.412 RESID 84 (E): N 118.810 118.810 118.997 -0.187 RESID 84 (E): HA 4.113 4.113 4.128 -0.015 RESID 84 (E): CA 59.477 59.477 59.461 0.016 RESID 84 (E): CB 29.669 29.669 29.460 0.209 RESID 84 (E): H 8.062 8.062 7.784 0.278 RESID 85 (I): N 122.019 122.019 118.726 3.293 RESID 85 (I): HA 3.918 3.918 4.088 -0.170 RESID 85 (I): CA 65.327 65.327 64.530 0.797 RESID 85 (I): CB 37.428 37.428 38.034 -0.606 RESID 85 (I): H 8.008 8.008 7.184 0.824 RESID 86 (R): N 121.851 121.851 120.042 1.809 RESID 86 (R): HA 4.166 4.166 4.227 -0.061 RESID 86 (R): CA 60.026 60.026 59.645 0.382 RESID 86 (R): CB 29.967 29.967 30.306 -0.339 RESID 86 (R): H 8.446 8.446 7.767 0.679 RESID 87 (E): N 118.621 118.621 119.184 -0.563 RESID 87 (E): HA 4.110 4.110 4.120 -0.010 RESID 87 (E): CA 59.107 59.107 59.041 0.066 RESID 87 (E): CB 29.426 29.426 29.465 -0.039 RESID 87 (E): H 8.149 8.149 8.576 -0.427 RESID 88 (A): N 121.741 121.741 121.999 -0.258 RESID 88 (A): HA 4.025 4.025 3.857 0.168 RESID 88 (A): CA 54.986 54.986 54.442 0.544 RESID 88 (A): CB 17.724 17.724 18.239 -0.515 RESID 88 (A): H 7.880 7.880 7.447 0.433 RESID 89 (F): N 118.057 118.057 119.557 -1.500 RESID 89 (F): HA 3.149 3.149 3.815 -0.666 RESID 89 (F): CA 62.366 62.366 61.243 1.123 RESID 89 (F): CB 39.337 39.337 39.050 0.287 RESID 89 (F): H 8.463 8.463 7.710 0.753 RESID 90 (R): N 115.723 115.723 118.006 -2.283 RESID 90 (R): HA 3.892 3.892 3.906 -0.014 RESID 90 (R): CA 58.888 58.888 58.895 -0.007 RESID 90 (R): CB 30.406 30.406 29.615 0.791 RESID 90 (R): H 7.775 7.775 7.506 0.269 RESID 91 (V): N 118.161 118.161 117.661 0.500 RESID 91 (V): HA 3.524 3.524 3.768 -0.244 RESID 91 (V): CA 65.596 65.596 63.704 1.892 RESID 91 (V): CB 31.544 31.544 31.285 0.259 RESID 91 (V): H 7.484 7.484 6.880 0.604 RESID 92 (F): N 117.398 117.398 115.703 1.695 RESID 92 (F): HA 4.278 4.278 4.300 -0.022 RESID 92 (F): CA 58.681 58.681 57.873 0.808 RESID 92 (F): CB 39.854 39.854 38.617 1.237 RESID 92 (F): H 7.544 7.544 7.204 0.340 RESID 93 (D): N 117.503 117.503 120.022 -2.519 RESID 93 (D): HA 4.541 4.541 4.534 0.007 RESID 93 (D): CA 52.182 52.182 54.280 -2.098 RESID 93 (D): CB 38.427 38.427 39.942 -1.515 RESID 93 (D): H 7.963 7.963 7.886 0.077 RESID 94 (K): N 125.976 125.976 124.197 1.779 RESID 94 (K): HA 3.906 3.906 4.037 -0.131 RESID 94 (K): CA 59.062 59.062 58.364 0.698 RESID 94 (K): CB 33.033 33.033 32.876 0.157 RESID 94 (K): H 7.585 7.585 8.130 -0.545 RESID 95 (D): N 114.100 114.100 114.670 -0.570 RESID 95 (D): HA 4.554 4.554 4.469 0.085 RESID 95 (D): CA 53.066 53.066 53.826 -0.760 RESID 95 (D): CB 39.749 39.749 40.049 -0.300 RESID 95 (D): H 8.186 8.186 8.192 -0.006 RESID 96 (G): N 109.383 109.383 108.526 0.857 RESID 96 (G): CA 47.148 47.148 45.986 1.162 RESID 96 (G): H 7.809 7.809 7.723 0.086 RESID 97 (N): N 119.744 119.744 119.227 0.517 RESID 97 (N): HA 4.646 4.646 4.664 -0.018 RESID 97 (N): CA 52.655 52.655 52.721 -0.066 RESID 97 (N): CB 38.189 38.189 38.994 -0.805 RESID 97 (N): H 8.336 8.336 8.503 -0.167 RESID 98 (G): N 112.937 112.937 107.729 5.208 RESID 98 (G): CA 45.032 45.032 45.596 -0.564 RESID 98 (G): H 10.653 10.653 8.675 1.978 RESID 99 (Y): N 115.956 115.956 117.919 -1.963 RESID 99 (Y): HA 5.061 5.061 4.970 0.091 RESID 99 (Y): CA 56.189 56.189 57.815 -1.626 RESID 99 (Y): CB 43.044 43.044 42.573 0.471 RESID 99 (Y): H 7.630 7.630 8.462 -0.832 RESID 100 (I): N 127.360 127.360 122.565 4.795 RESID 100 (I): HA 4.784 4.784 4.470 0.314 RESID 100 (I): CA 61.019 61.019 60.369 0.650 RESID 100 (I): CB 38.985 38.985 40.617 -1.632 RESID 100 (I): H 10.174 10.174 9.009 1.165 RESID 101 (S): N 124.117 124.117 122.200 1.917 RESID 101 (S): HA 4.885 4.885 4.930 -0.045 RESID 101 (S): CA 55.722 55.722 56.115 -0.393 RESID 101 (S): CB 66.631 66.631 66.025 0.605 RESID 101 (S): H 8.977 8.977 8.444 0.532 RESID 102 (A): N 123.057 123.057 123.621 -0.564 RESID 102 (A): HA 3.924 3.924 4.124 -0.200 RESID 102 (A): CA 55.954 55.954 55.543 0.411 RESID 102 (A): CB 17.891 17.891 18.322 -0.431 RESID 102 (A): H 9.261 9.261 8.925 0.336 RESID 103 (A): N 118.685 118.685 120.624 -1.939 RESID 103 (A): HA 4.024 4.024 3.984 0.040 RESID 103 (A): CA 55.219 55.219 54.829 0.390 RESID 103 (A): CB 18.315 18.315 18.306 0.009 RESID 103 (A): H 8.271 8.271 8.414 -0.143 RESID 104 (E): N 119.737 119.737 118.686 1.051 RESID 104 (E): HA 4.037 4.037 4.061 -0.024 RESID 104 (E): CA 59.250 59.250 58.813 0.437 RESID 104 (E): CB 29.216 29.216 29.841 -0.625 RESID 104 (E): H 7.857 7.857 7.509 0.348 RESID 105 (L): N 122.037 122.037 121.819 0.218 RESID 105 (L): HA 4.036 4.036 3.886 0.150 RESID 105 (L): CA 58.052 58.052 58.139 -0.087 RESID 105 (L): CB 42.114 42.114 41.841 0.273 RESID 105 (L): H 8.685 8.685 8.367 0.318 RESID 106 (R): N 118.484 118.484 117.968 0.516 RESID 106 (R): HA 3.708 3.708 3.810 -0.102 RESID 106 (R): CA 60.030 60.030 59.790 0.240 RESID 106 (R): CB 30.317 30.317 29.963 0.354 RESID 106 (R): H 8.682 8.682 8.112 0.570 RESID 107 (H): N 118.917 118.917 117.379 1.538 RESID 107 (H): HA 4.296 4.296 4.305 -0.009 RESID 107 (H): CA 59.842 59.842 59.565 0.278 RESID 107 (H): CB 30.576 30.576 29.430 1.145 RESID 107 (H): H 7.803 7.803 7.738 0.065 RESID 108 (V): N 119.662 119.662 119.103 0.559 RESID 108 (V): HA 3.458 3.458 3.686 -0.228 RESID 108 (V): CA 66.452 66.452 65.994 0.458 RESID 108 (V): CB 31.593 31.593 31.541 0.052 RESID 108 (V): H 7.887 7.887 7.726 0.161 RESID 109 (M): N 115.981 115.981 119.647 -3.666 RESID 109 (M): HA 4.296 4.296 4.168 0.128 RESID 109 (M): CA 57.062 57.062 57.748 -0.686 RESID 109 (M): H 8.128 8.128 7.809 0.319 RESID 110 (T): N 116.866 116.866 114.851 2.015 RESID 110 (T): HA 4.080 4.080 3.974 0.106 RESID 110 (T): CA 66.402 66.402 66.021 0.381 RESID 110 (T): CB 68.574 68.574 68.306 0.268 RESID 110 (T): H 8.302 8.302 8.085 0.217 RESID 111 (N): N 122.811 122.811 118.164 4.647 RESID 111 (N): HA 4.445 4.445 4.558 -0.113 RESID 111 (N): CA 55.811 55.811 55.083 0.729 RESID 111 (N): CB 37.975 37.975 38.254 -0.279 RESID 111 (N): H 7.849 7.849 7.449 0.400 RESID 112 (L): N 118.869 118.869 119.095 -0.226 RESID 112 (L): HA 4.345 4.345 4.306 0.039 RESID 112 (L): CA 55.091 55.091 55.887 -0.796 RESID 112 (L): CB 42.080 42.080 41.838 0.242 RESID 112 (L): H 7.666 7.666 7.469 0.197 RESID 113 (G): N 107.124 107.124 106.268 0.856 RESID 113 (G): CA 45.416 45.416 44.551 0.865 RESID 113 (G): H 7.818 7.818 7.440 0.378 RESID 114 (E): N 120.113 120.113 121.349 -1.236 RESID 114 (E): HA 4.427 4.427 4.494 -0.067 RESID 114 (E): CA 54.596 54.596 54.511 0.084 RESID 114 (E): CB 30.710 30.710 30.615 0.095 RESID 114 (E): H 7.895 7.895 7.755 0.140 RESID 115 (K): N 124.920 124.920 125.033 -0.113 RESID 115 (K): HA 4.380 4.380 4.204 0.176 RESID 115 (K): CA 55.393 55.393 57.007 -1.614 RESID 115 (K): CB 32.045 32.045 32.754 -0.709 RESID 115 (K): H 8.583 8.583 8.546 0.037 RESID 116 (L): N 124.979 124.979 123.104 1.875 RESID 116 (L): HA 4.767 4.767 4.684 0.083 RESID 116 (L): CA 54.081 54.081 53.548 0.533 RESID 116 (L): CB 44.532 44.532 45.987 -1.455 RESID 116 (L): H 8.082 8.082 8.090 -0.008 RESID 117 (T): N 114.448 114.448 110.354 4.094 RESID 117 (T): HA 4.452 4.452 4.637 -0.185 RESID 117 (T): CA 60.690 60.690 59.095 1.595 RESID 117 (T): CB 71.051 71.051 71.407 -0.356 RESID 117 (T): H 9.172 9.172 8.129 1.043 RESID 118 (D): N 121.175 121.175 121.522 -0.347 RESID 118 (D): HA 4.213 4.213 4.286 -0.073 RESID 118 (D): CA 57.992 57.992 58.017 -0.025 RESID 118 (D): CB 39.670 39.670 40.592 -0.922 RESID 118 (D): H 8.889 8.889 8.869 0.020 RESID 119 (E): N 119.386 119.386 119.546 -0.160 RESID 119 (E): HA 4.088 4.088 4.099 -0.011 RESID 119 (E): CA 60.013 60.013 58.806 1.207 RESID 119 (E): CB 29.172 29.172 29.674 -0.502 RESID 119 (E): H 8.665 8.665 7.982 0.683 RESID 120 (E): N 120.564 120.564 120.104 0.460 RESID 120 (E): HA 3.982 3.982 4.089 -0.107 RESID 120 (E): CA 59.252 59.252 58.952 0.300 RESID 120 (E): CB 30.760 30.760 29.324 1.436 RESID 120 (E): H 7.715 7.715 7.484 0.231 RESID 121 (V): N 120.955 120.955 119.107 1.848 RESID 121 (V): HA 3.456 3.456 3.615 -0.159 RESID 121 (V): CA 66.881 66.881 67.321 -0.440 RESID 121 (V): CB 31.330 31.330 31.428 -0.098 RESID 121 (V): H 8.050 8.050 7.990 0.060 RESID 122 (D): N 120.016 120.016 119.752 0.264 RESID 122 (D): HA 4.363 4.363 4.199 0.164 RESID 122 (D): CA 57.714 57.714 58.401 -0.687 RESID 122 (D): CB 40.453 40.453 40.717 -0.264 RESID 122 (D): H 7.980 7.980 7.669 0.311 RESID 123 (E): N 119.913 119.913 118.675 1.238 RESID 123 (E): HA 4.045 4.045 4.063 -0.018 RESID 123 (E): CA 59.305 59.305 58.978 0.327 RESID 123 (E): CB 29.279 29.279 29.360 -0.081 RESID 123 (E): H 8.033 8.033 8.181 -0.148 RESID 124 (M): N 119.642 119.642 118.996 0.646 RESID 124 (M): HA 4.175 4.175 4.180 -0.005 RESID 124 (M): CA 60.420 60.420 59.193 1.227 RESID 124 (M): CB 33.408 33.408 32.812 0.596 RESID 124 (M): H 7.930 7.930 7.602 0.328 RESID 125 (I): N 119.663 119.663 119.000 0.663 RESID 125 (I): HA 3.709 3.709 3.682 0.027 RESID 125 (I): CA 64.339 64.339 64.180 0.159 RESID 125 (I): CB 36.335 36.335 36.464 -0.129 RESID 125 (I): H 8.147 8.147 8.024 0.123 RESID 126 (R): N 118.998 118.998 118.868 0.130 RESID 126 (R): HA 4.072 4.072 3.969 0.103 RESID 126 (R): CA 59.828 59.828 59.419 0.409 RESID 126 (R): CB 30.331 30.331 30.195 0.136 RESID 126 (R): H 8.431 8.431 8.213 0.218 RESID 127 (E): N 116.058 116.058 118.658 -2.600 RESID 127 (E): HA 3.984 3.984 4.176 -0.192 RESID 127 (E): CA 58.805 58.805 58.454 0.351 RESID 127 (E): CB 29.806 29.806 29.997 -0.191 RESID 127 (E): H 7.899 7.899 7.758 0.141 RESID 128 (A): N 117.702 117.702 119.587 -1.885 RESID 128 (A): HA 4.453 4.453 4.156 0.297 RESID 128 (A): CA 51.720 51.720 53.471 -1.751 RESID 128 (A): CB 22.386 22.386 19.328 3.058 RESID 128 (A): H 7.222 7.222 7.493 -0.271 RESID 129 (D): N 117.996 117.996 119.220 -1.224 RESID 129 (D): HA 4.497 4.497 4.952 -0.455 RESID 129 (D): CA 54.336 54.336 53.601 0.735 RESID 129 (D): CB 40.682 40.682 39.690 0.992 RESID 129 (D): H 7.947 7.947 7.989 -0.042 RESID 130 (I): N 128.199 128.199 124.468 3.731 RESID 130 (I): HA 3.908 3.908 3.845 0.063 RESID 130 (I): CA 63.433 63.433 63.774 -0.341 RESID 130 (I): CB 38.738 38.738 38.563 0.175 RESID 130 (I): H 8.399 8.399 8.027 0.372 RESID 131 (D): N 116.628 116.628 117.691 -1.063 RESID 131 (D): HA 4.513 4.513 4.490 0.023 RESID 131 (D): CA 53.828 53.828 53.857 -0.029 RESID 131 (D): CB 39.989 39.989 40.338 -0.349 RESID 131 (D): H 8.258 8.258 8.438 -0.180 RESID 132 (G): N 108.616 108.616 108.507 0.109 RESID 132 (G): CA 47.527 47.527 46.035 1.492 RESID 132 (G): H 7.559 7.559 7.694 -0.135 RESID 133 (D): N 120.901 120.901 119.869 1.032 RESID 133 (D): HA 4.478 4.478 4.569 -0.091 RESID 133 (D): CA 53.653 53.653 53.597 0.056 RESID 133 (D): CB 40.271 40.271 41.405 -1.134 RESID 133 (D): H 8.340 8.340 8.747 -0.407 RESID 134 (G): N 112.918 112.918 108.996 3.922 RESID 134 (G): CA 45.868 45.868 45.001 0.867 RESID 134 (G): H 10.366 10.366 8.850 1.516 RESID 135 (Q): N 115.297 115.297 117.913 -2.616 RESID 135 (Q): HA 4.917 4.917 4.627 0.290 RESID 135 (Q): CA 53.227 53.227 54.924 -1.697 RESID 135 (Q): CB 32.342 32.342 33.296 -0.954 RESID 135 (Q): H 8.012 8.012 8.606 -0.594 RESID 136 (V): N 125.463 125.463 121.553 3.910 RESID 136 (V): HA 5.218 5.218 5.029 0.189 RESID 136 (V): CA 61.663 61.663 60.002 1.661 RESID 136 (V): CB 33.758 33.758 32.295 1.463 RESID 136 (V): H 9.133 9.133 8.706 0.427 RESID 137 (N): N 129.402 129.402 126.158 3.244 RESID 137 (N): HA 5.299 5.299 4.735 0.564 RESID 137 (N): CA 51.026 51.026 50.933 0.093 RESID 137 (N): CB 38.285 38.285 39.375 -1.090 RESID 137 (N): H 9.634 9.634 8.127 1.507 RESID 138 (Y): N 118.585 118.585 121.831 -3.246 RESID 138 (Y): HA 3.342 3.342 3.374 -0.032 RESID 138 (Y): CA 62.517 62.517 62.921 -0.404 RESID 138 (Y): CB 37.696 37.696 38.024 -0.328 RESID 138 (Y): H 8.400 8.400 8.703 -0.303 RESID 139 (E): N 118.692 118.692 119.004 -0.312 RESID 139 (E): HA 3.618 3.618 3.634 -0.016 RESID 139 (E): CA 60.314 60.314 59.929 0.385 RESID 139 (E): CB 29.000 29.000 29.049 -0.049 RESID 139 (E): H 8.095 8.095 8.444 -0.349 RESID 140 (E): N 119.980 119.980 119.262 0.718 RESID 140 (E): HA 3.905 3.905 4.047 -0.142 RESID 140 (E): CA 58.532 58.532 58.788 -0.256 RESID 140 (E): CB 29.707 29.707 29.717 -0.010 RESID 140 (E): H 8.759 8.759 8.666 0.093 RESID 141 (F): N 123.408 123.408 121.605 1.803 RESID 141 (F): HA 3.731 3.731 4.106 -0.375 RESID 141 (F): CA 61.983 61.983 61.717 0.266 RESID 141 (F): CB 40.173 40.173 39.280 0.893 RESID 141 (F): H 8.639 8.639 8.172 0.467 RESID 142 (V): N 119.839 119.839 119.625 0.214 RESID 142 (V): HA 3.044 3.044 3.279 -0.235 RESID 142 (V): CA 67.118 67.118 66.891 0.227 RESID 142 (V): CB 31.515 31.515 31.306 0.209 RESID 142 (V): H 8.781 8.781 8.577 0.204 RESID 143 (Q): N 118.240 118.240 118.597 -0.357 RESID 143 (Q): HA 3.802 3.802 3.815 -0.013 RESID 143 (Q): CA 58.817 58.817 59.158 -0.341 RESID 143 (Q): CB 28.175 28.175 28.645 -0.470 RESID 143 (Q): H 7.491 7.491 7.862 -0.370 RESID 144 (M): N 116.028 116.028 118.985 -2.957 RESID 144 (M): HA 4.145 4.145 4.200 -0.055 RESID 144 (M): CA 55.939 55.939 57.588 -1.649 RESID 144 (M): CB 31.345 31.345 32.319 -0.974 RESID 144 (M): H 7.176 7.176 7.252 -0.076 RESID 145 (M): N 116.272 116.272 115.982 0.290 RESID 145 (M): HA 4.301 4.301 4.036 0.265 RESID 145 (M): CA 55.416 55.416 58.147 -2.731 RESID 145 (M): CB 32.831 32.831 32.853 -0.022 RESID 145 (M): H 7.831 7.831 7.665 0.166 RESID 146 (T): N 110.389 110.389 111.887 -1.498 RESID 146 (T): HA 4.308 4.308 4.253 0.055 RESID 146 (T): CA 61.942 61.942 64.559 -2.617 RESID 146 (T): CB 70.244 70.244 69.813 0.431 RESID 146 (T): H 7.474 7.474 7.790 -0.316 RESID 147 (A): N 126.864 126.864 122.880 3.984 RESID 147 (A): HA 4.208 4.208 4.395 -0.187 RESID 147 (A): CA 52.998 52.998 52.693 0.305 RESID 147 (A): CB 19.116 19.116 20.207 -1.091 RESID 147 (A): H 7.622 7.622 7.917 -0.295 N HA C CA CB H RESID 3 (Q): -0.630 -0.062 ----- 0.305 0.176 0.308 RESID 4 (L): 1.941 0.124 ----- -0.284 1.720 -0.161 RESID 5 (T): -1.016 -0.030 ----- 0.487 0.168 0.651 RESID 6 (E): -0.975 0.028 ----- -0.437 -0.426 0.167 RESID 7 (E): 1.688 0.031 ----- 0.927 -0.168 0.086 RESID 8 (Q): 1.390 -0.169 ----- 0.594 0.783 0.129 RESID 9 (I): -1.364 -0.138 ----- 1.030 -0.035 -0.178 RESID 10 (A): 0.036 0.117 ----- -0.061 -0.134 -0.225 RESID 11 (E): 1.292 0.068 ----- 0.257 -0.062 0.122 RESID 12 (F): 1.824 0.471 ----- -0.779 -1.329 1.295 RESID 13 (K): 3.445 -0.205 ----- -0.097 -0.545 0.388 RESID 14 (E): 2.675 -0.117 ----- 0.485 -0.090 0.161 RESID 15 (A): -0.440 0.098 ----- 0.188 -0.364 0.184 RESID 16 (F): 0.022 -0.269 ----- 0.749 0.835 0.845 RESID 17 (S): -0.332 -0.069 ----- 0.130 -0.272 0.217 RESID 18 (L): -0.059 -0.105 ----- 0.384 -0.488 -0.137 RESID 19 (F): -0.573 -0.160 ----- -0.495 2.377 -0.318 RESID 20 (D): -1.509 0.132 ----- -1.353 -1.200 0.125 RESID 21 (K): -0.967 -0.051 ----- 0.263 -0.126 -0.420 RESID 22 (D): -1.152 0.044 ----- -0.859 -1.210 -0.037 RESID 23 (G): 0.673 ----- ----- 0.901 ----- -0.063 RESID 24 (D): 1.058 -0.012 ----- -0.009 -1.150 0.077 RESID 25 (G): 2.913 ----- ----- 0.176 ----- 1.335 RESID 26 (T): 0.661 -0.021 ----- -0.706 0.660 -0.046 RESID 27 (I): 0.385 0.509 ----- 0.150 1.567 0.959 RESID 28 (T): -1.501 -0.040 ----- -0.675 1.032 -0.309 RESID 29 (T): 0.324 -0.313 ----- 0.278 -0.739 0.491 RESID 30 (K): -0.543 0.017 ----- 0.216 0.664 -0.477 RESID 31 (E): 1.794 -0.023 ----- 0.138 -0.006 -0.045 RESID 32 (L): -0.009 -0.044 ----- 0.792 0.088 0.781 RESID 33 (G): 0.508 ----- ----- 0.414 ----- 0.199 RESID 34 (T): 0.408 -0.006 ----- -0.114 0.176 -0.276 RESID 35 (V): 0.953 -0.008 ----- 0.065 -0.080 0.201 RESID 36 (M): 0.122 -0.117 ----- 0.706 -0.472 0.231 RESID 37 (R): -0.020 0.802 ----- -0.912 -0.361 0.585 RESID 38 (S): 4.563 0.121 ----- 0.831 -0.078 0.099 RESID 39 (L): 0.931 0.040 ----- -0.709 -0.377 -0.087 RESID 40 (G): 0.701 ----- ----- 1.092 ----- 0.228 RESID 41 (Q): -2.088 0.023 ----- -0.216 -0.506 -0.353 RESID 42 (N): -8.118 0.156 ----- 0.870 0.072 0.072 RESID 43 (P): ----- 0.097 ----- -0.415 -0.180 ----- RESID 44 (T): -0.362 0.110 ----- -0.484 0.745 0.494 RESID 45 (E): -1.432 0.115 ----- -0.629 ----- -0.152 RESID 46 (A): -0.115 -0.114 ----- 0.482 -0.047 0.000 RESID 47 (E): -1.121 0.020 ----- 0.077 0.189 0.171 RESID 48 (L): -0.074 0.109 ----- -0.358 0.513 -0.488 RESID 49 (Q): 0.807 -0.164 ----- 0.215 0.406 0.648 RESID 50 (D): -0.994 -0.027 ----- 0.771 -0.049 0.550 RESID 51 (M): -0.977 -0.273 ----- -0.019 0.103 0.011 RESID 52 (I): 1.125 -0.059 ----- -0.416 -0.550 0.036 RESID 53 (N): 2.038 -0.128 ----- 0.926 -0.584 0.835 RESID 54 (E): -3.656 -0.063 ----- 0.043 0.990 -0.746 RESID 55 (V): 0.699 -0.031 ----- -0.067 1.811 -0.103 RESID 56 (D): -0.127 -0.468 ----- 0.605 0.140 -0.019 RESID 57 (A): 0.903 0.056 ----- 0.449 -0.280 -0.873 RESID 58 (D): -2.391 0.059 ----- -0.777 -0.729 0.191 RESID 59 (G): -0.497 ----- ----- 1.294 ----- -0.324 RESID 60 (N): 0.324 -0.152 ----- 0.385 -2.027 -0.548 RESID 61 (G): 3.600 ----- ----- 0.215 ----- 1.634 RESID 62 (T): -1.784 -0.337 ----- -0.638 0.105 -0.639 RESID 63 (I): 0.061 0.513 ----- -1.712 1.252 0.104 RESID 64 (D): -0.288 0.375 ----- -1.317 0.691 0.394 RESID 65 (F): -1.935 0.213 ----- 1.385 -0.725 0.080 RESID 66 (P): ----- 0.202 ----- 1.931 0.017 ----- RESID 67 (E): -1.020 0.022 ----- -0.455 0.872 0.287 RESID 68 (F): 4.052 -0.498 ----- 0.785 1.313 0.983 RESID 69 (L): -0.339 -0.401 ----- 0.161 -0.125 1.586 RESID 70 (T): 1.055 -0.102 ----- 0.367 -0.229 -0.548 RESID 71 (M): -0.222 -0.244 ----- -0.377 -1.488 -0.162 RESID 72 (M): -0.375 -0.084 ----- -2.587 -3.581 0.530 RESID 73 (A): -1.319 0.312 ----- -1.933 1.468 -0.105 RESID 74 (R): 0.464 0.205 ----- -1.299 0.897 -0.258 RESID 76 (M): ----- 0.285 ----- -2.420 0.161 ----- RESID 77 (K): 3.539 -0.142 ----- 0.766 -1.037 0.588 RESID 78 (D): -0.095 -0.091 ----- 2.398 -1.210 0.092 RESID 79 (T): -0.040 0.181 ----- -3.370 1.397 -0.478 RESID 80 (D): 0.904 0.272 ----- -2.288 1.454 0.058 RESID 81 (S): 1.573 0.334 ----- -2.174 0.507 0.770 RESID 82 (E): 1.399 0.073 ----- 0.033 -0.065 0.565 RESID 83 (E): -0.722 0.020 ----- 0.191 -0.119 0.412 RESID 84 (E): -0.187 -0.015 ----- 0.016 0.209 0.278 RESID 85 (I): 3.293 -0.170 ----- 0.797 -0.606 0.824 RESID 86 (R): 1.809 -0.061 ----- 0.382 -0.339 0.679 RESID 87 (E): -0.563 -0.010 ----- 0.066 -0.039 -0.427 RESID 88 (A): -0.258 0.168 ----- 0.544 -0.515 0.433 RESID 89 (F): -1.500 -0.666 ----- 1.123 0.287 0.753 RESID 90 (R): -2.283 -0.014 ----- -0.007 0.791 0.269 RESID 91 (V): 0.500 -0.244 ----- 1.892 0.259 0.604 RESID 92 (F): 1.695 -0.022 ----- 0.808 1.237 0.340 RESID 93 (D): -2.519 0.007 ----- -2.098 -1.515 0.077 RESID 94 (K): 1.779 -0.131 ----- 0.698 0.157 -0.545 RESID 95 (D): -0.570 0.085 ----- -0.760 -0.300 -0.006 RESID 96 (G): 0.857 ----- ----- 1.162 ----- 0.086 RESID 97 (N): 0.517 -0.018 ----- -0.066 -0.805 -0.167 RESID 98 (G): 5.208 ----- ----- -0.564 ----- 1.978 RESID 99 (Y): -1.963 0.091 ----- -1.626 0.471 -0.832 RESID 100 (I): 4.795 0.314 ----- 0.650 -1.632 1.165 RESID 101 (S): 1.917 -0.045 ----- -0.393 0.605 0.532 RESID 102 (A): -0.564 -0.200 ----- 0.411 -0.431 0.336 RESID 103 (A): -1.939 0.040 ----- 0.390 0.009 -0.143 RESID 104 (E): 1.051 -0.024 ----- 0.437 -0.625 0.348 RESID 105 (L): 0.218 0.150 ----- -0.087 0.273 0.318 RESID 106 (R): 0.516 -0.102 ----- 0.240 0.354 0.570 RESID 107 (H): 1.538 -0.009 ----- 0.278 1.145 0.065 RESID 108 (V): 0.559 -0.228 ----- 0.458 0.052 0.161 RESID 109 (M): -3.666 0.128 ----- -0.686 ----- 0.319 RESID 110 (T): 2.015 0.106 ----- 0.381 0.268 0.217 RESID 111 (N): 4.647 -0.113 ----- 0.729 -0.279 0.400 RESID 112 (L): -0.226 0.039 ----- -0.796 0.242 0.197 RESID 113 (G): 0.856 ----- ----- 0.865 ----- 0.378 RESID 114 (E): -1.236 -0.067 ----- 0.084 0.095 0.140 RESID 115 (K): -0.113 0.176 ----- -1.614 -0.709 0.037 RESID 116 (L): 1.875 0.083 ----- 0.533 -1.455 -0.008 RESID 117 (T): 4.094 -0.185 ----- 1.595 -0.356 1.043 RESID 118 (D): -0.347 -0.073 ----- -0.025 -0.922 0.020 RESID 119 (E): -0.160 -0.011 ----- 1.207 -0.502 0.683 RESID 120 (E): 0.460 -0.107 ----- 0.300 1.436 0.231 RESID 121 (V): 1.848 -0.159 ----- -0.440 -0.098 0.060 RESID 122 (D): 0.264 0.164 ----- -0.687 -0.264 0.311 RESID 123 (E): 1.238 -0.018 ----- 0.327 -0.081 -0.148 RESID 124 (M): 0.646 -0.005 ----- 1.227 0.596 0.328 RESID 125 (I): 0.663 0.027 ----- 0.159 -0.129 0.123 RESID 126 (R): 0.130 0.103 ----- 0.409 0.136 0.218 RESID 127 (E): -2.600 -0.192 ----- 0.351 -0.191 0.141 RESID 128 (A): -1.885 0.297 ----- -1.751 3.058 -0.271 RESID 129 (D): -1.224 -0.455 ----- 0.735 0.992 -0.042 RESID 130 (I): 3.731 0.063 ----- -0.341 0.175 0.372 RESID 131 (D): -1.063 0.023 ----- -0.029 -0.349 -0.180 RESID 132 (G): 0.109 ----- ----- 1.492 ----- -0.135 RESID 133 (D): 1.032 -0.091 ----- 0.056 -1.134 -0.407 RESID 134 (G): 3.922 ----- ----- 0.867 ----- 1.516 RESID 135 (Q): -2.616 0.290 ----- -1.697 -0.954 -0.594 RESID 136 (V): 3.910 0.189 ----- 1.661 1.463 0.427 RESID 137 (N): 3.244 0.564 ----- 0.093 -1.090 1.507 RESID 138 (Y): -3.246 -0.032 ----- -0.404 -0.328 -0.303 RESID 139 (E): -0.312 -0.016 ----- 0.385 -0.049 -0.349 RESID 140 (E): 0.718 -0.142 ----- -0.256 -0.010 0.093 RESID 141 (F): 1.803 -0.375 ----- 0.266 0.893 0.467 RESID 142 (V): 0.214 -0.235 ----- 0.227 0.209 0.204 RESID 143 (Q): -0.357 -0.013 ----- -0.341 -0.470 -0.370 RESID 144 (M): -2.957 -0.055 ----- -1.649 -0.974 -0.076 RESID 145 (M): 0.290 0.265 ----- -2.731 -0.022 0.166 RESID 146 (T): -1.498 0.055 ----- -2.617 0.431 -0.316 RESID 147 (A): 3.984 -0.187 ----- 0.305 -1.091 -0.295 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 141 Average Difference: -0.310 +/- 1.922 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 156 Average Difference: -0.021 +/- 0.224 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: 0.978 ppm Count: 145 Average Difference: 0.013 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 132 Average Difference: -0.000 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 141 Average Difference: -0.186 +/- 0.501 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.639 0.001 RESID 2 (D): CA 54.613 54.613 54.180 0.433 RESID 2 (D): CB 41.351 41.351 41.537 -0.186 RESID 3 (Q): N 120.300 120.300 118.074 2.226 RESID 3 (Q): HA 4.373 4.373 4.041 0.332 RESID 3 (Q): CA 55.498 55.498 56.573 -1.075 RESID 3 (Q): CB 29.778 29.778 28.748 1.030 RESID 3 (Q): H 8.388 8.388 8.354 0.034 RESID 4 (L): N 123.525 123.525 118.831 4.694 RESID 4 (L): HA 4.687 4.687 4.731 -0.044 RESID 4 (L): CA 54.359 54.359 53.895 0.464 RESID 4 (L): CB 43.653 43.653 44.418 -0.765 RESID 4 (L): H 8.299 8.299 8.390 -0.091 RESID 5 (T): N 113.299 113.299 111.487 1.812 RESID 5 (T): HA 4.476 4.476 4.687 -0.211 RESID 5 (T): CA 60.463 60.463 60.033 0.430 RESID 5 (T): CB 71.250 71.250 71.592 -0.342 RESID 5 (T): H 8.651 8.651 8.295 0.356 RESID 6 (E): N 120.620 120.620 120.599 0.021 RESID 6 (E): HA 3.975 3.975 4.006 -0.031 RESID 6 (E): CA 59.935 59.935 60.002 -0.067 RESID 6 (E): CB 29.199 29.199 29.648 -0.449 RESID 6 (E): H 9.014 9.014 8.953 0.061 RESID 7 (E): N 119.586 119.586 119.020 0.566 RESID 7 (E): HA 4.068 4.068 4.083 -0.015 RESID 7 (E): CA 59.943 59.943 59.014 0.929 RESID 7 (E): CB 29.078 29.078 29.357 -0.279 RESID 7 (E): H 8.713 8.713 7.952 0.761 RESID 8 (Q): N 120.413 120.413 119.268 1.145 RESID 8 (Q): HA 3.825 3.825 4.196 -0.371 RESID 8 (Q): CA 58.775 58.775 58.817 -0.042 RESID 8 (Q): CB 29.460 29.460 28.970 0.490 RESID 8 (Q): H 7.719 7.719 7.629 0.090 RESID 9 (I): N 119.362 119.362 120.660 -1.298 RESID 9 (I): HA 3.668 3.668 3.928 -0.260 RESID 9 (I): CA 66.235 66.235 64.964 1.271 RESID 9 (I): CB 37.821 37.821 37.770 0.051 RESID 9 (I): H 8.267 8.267 8.594 -0.327 RESID 10 (A): N 121.321 121.321 122.601 -1.280 RESID 10 (A): HA 4.118 4.118 3.985 0.133 RESID 10 (A): CA 55.397 55.397 55.641 -0.244 RESID 10 (A): CB 17.796 17.796 17.931 -0.135 RESID 10 (A): H 8.023 8.023 8.370 -0.347 RESID 11 (E): N 119.865 119.865 119.030 0.835 RESID 11 (E): HA 4.141 4.141 4.035 0.106 RESID 11 (E): CA 59.411 59.411 59.537 -0.126 RESID 11 (E): CB 29.208 29.208 29.360 -0.152 RESID 11 (E): H 7.761 7.761 7.644 0.117 RESID 12 (F): N 119.971 119.971 119.223 0.748 RESID 12 (F): HA 5.023 5.023 4.257 0.766 RESID 12 (F): CA 58.712 58.712 61.609 -2.897 RESID 12 (F): CB 37.517 37.517 38.885 -1.368 RESID 12 (F): H 8.479 8.479 7.871 0.608 RESID 13 (K): N 123.604 123.604 119.034 4.570 RESID 13 (K): HA 3.974 3.974 4.120 -0.146 RESID 13 (K): CA 59.956 59.956 59.994 -0.038 RESID 13 (K): CB 31.778 31.778 32.196 -0.417 RESID 13 (K): H 9.222 9.222 8.835 0.387 RESID 14 (E): N 120.976 120.976 118.852 2.124 RESID 14 (E): HA 4.113 4.113 4.194 -0.081 RESID 14 (E): CA 59.562 59.562 58.883 0.679 RESID 14 (E): CB 29.415 29.415 29.627 -0.211 RESID 14 (E): H 7.924 7.924 7.970 -0.046 RESID 15 (A): N 122.303 122.303 122.093 0.210 RESID 15 (A): HA 4.324 4.324 4.210 0.114 RESID 15 (A): CA 55.138 55.138 54.818 0.320 RESID 15 (A): CB 18.002 18.002 18.520 -0.518 RESID 15 (A): H 7.990 7.990 7.896 0.094 RESID 16 (F): N 119.011 119.011 119.149 -0.138 RESID 16 (F): HA 3.270 3.270 3.731 -0.461 RESID 16 (F): CA 61.988 61.988 59.998 1.990 RESID 16 (F): CB 39.906 39.906 39.529 0.377 RESID 16 (F): H 8.666 8.666 7.855 0.811 RESID 17 (S): N 113.988 113.988 114.909 -0.921 RESID 17 (S): HA 4.086 4.086 3.942 0.144 RESID 17 (S): CA 61.532 61.532 60.935 0.597 RESID 17 (S): CB 62.921 62.921 63.143 -0.222 RESID 17 (S): H 8.202 8.202 7.941 0.261 RESID 18 (L): N 120.913 120.913 120.336 0.577 RESID 18 (L): HA 3.950 3.950 4.002 -0.052 RESID 18 (L): CA 57.487 57.487 57.114 0.373 RESID 18 (L): CB 41.523 41.523 41.911 -0.388 RESID 18 (L): H 7.280 7.280 7.345 -0.065 RESID 19 (F): N 113.613 113.613 114.819 -1.206 RESID 19 (F): HA 4.032 4.032 4.211 -0.179 RESID 19 (F): CA 59.406 59.406 59.807 -0.402 RESID 19 (F): CB 41.557 41.557 39.415 2.142 RESID 19 (F): H 7.070 7.070 7.290 -0.220 RESID 20 (D): N 117.393 117.393 119.602 -2.209 RESID 20 (D): HA 4.593 4.593 4.658 -0.065 RESID 20 (D): CA 52.468 52.468 53.687 -1.219 RESID 20 (D): CB 39.296 39.296 40.279 -0.983 RESID 20 (D): H 7.790 7.790 7.495 0.295 RESID 21 (K): N 124.292 124.292 125.857 -1.565 RESID 21 (K): HA 3.978 3.978 4.000 -0.022 RESID 21 (K): CA 58.320 58.320 58.637 -0.317 RESID 21 (K): CB 32.673 32.673 32.630 0.043 RESID 21 (K): H 7.707 7.707 8.229 -0.522 RESID 22 (D): N 114.139 114.139 114.576 -0.437 RESID 22 (D): HA 4.580 4.580 4.551 0.029 RESID 22 (D): CA 52.791 52.791 53.791 -1.000 RESID 22 (D): CB 39.565 39.565 40.281 -0.716 RESID 22 (D): H 8.025 8.025 7.911 0.114 RESID 23 (G): N 109.378 109.378 108.816 0.562 RESID 23 (G): CA 47.216 47.216 46.297 0.919 RESID 23 (G): H 7.661 7.661 7.681 -0.020 RESID 24 (D): N 121.022 121.022 119.909 1.113 RESID 24 (D): HA 4.515 4.515 4.507 0.008 RESID 24 (D): CA 53.678 53.678 53.585 0.093 RESID 24 (D): CB 40.503 40.503 41.639 -1.136 RESID 24 (D): H 8.466 8.466 8.324 0.142 RESID 25 (G): N 112.810 112.810 109.335 3.475 RESID 25 (G): CA 45.346 45.346 45.297 0.049 RESID 25 (G): H 10.507 10.507 9.331 1.176 RESID 26 (T): N 112.094 112.094 113.301 -1.207 RESID 26 (T): HA 5.431 5.431 5.246 0.185 RESID 26 (T): CA 59.576 59.576 60.282 -0.706 RESID 26 (T): CB 72.730 72.730 71.602 1.128 RESID 26 (T): H 8.191 8.191 8.464 -0.273 RESID 27 (I): N 126.447 126.447 126.810 -0.363 RESID 27 (I): HA 4.767 4.767 4.363 0.404 RESID 27 (I): CA 61.130 61.130 60.678 0.452 RESID 27 (I): CB 39.988 39.988 38.064 1.924 RESID 27 (I): H 9.845 9.845 8.955 0.890 RESID 28 (T): N 116.315 116.315 118.243 -1.928 RESID 28 (T): HA 4.894 4.894 4.838 0.056 RESID 28 (T): CA 59.217 59.217 59.835 -0.618 RESID 28 (T): CB 72.480 72.480 71.372 1.108 RESID 28 (T): H 8.322 8.322 8.401 -0.079 RESID 29 (T): N 112.270 112.270 112.715 -0.445 RESID 29 (T): HA 3.790 3.790 4.034 -0.244 RESID 29 (T): CA 66.207 66.207 66.581 -0.374 RESID 29 (T): CB 67.737 67.737 68.375 -0.638 RESID 29 (T): H 9.251 9.251 8.905 0.346 RESID 30 (K): N 121.127 121.127 121.443 -0.316 RESID 30 (K): HA 4.118 4.118 4.056 0.062 RESID 30 (K): CA 59.257 59.257 59.212 0.045 RESID 30 (K): CB 32.533 32.533 31.872 0.661 RESID 30 (K): H 7.569 7.569 7.698 -0.129 RESID 31 (E): N 121.876 121.876 119.633 2.243 RESID 31 (E): HA 4.016 4.016 4.120 -0.104 RESID 31 (E): CA 59.457 59.457 58.893 0.564 RESID 31 (E): CB 29.551 29.551 29.696 -0.145 RESID 31 (E): H 7.715 7.715 7.570 0.145 RESID 32 (L): N 120.674 120.674 121.656 -0.982 RESID 32 (L): HA 4.194 4.194 4.211 -0.017 RESID 32 (L): CA 58.187 58.187 57.670 0.517 RESID 32 (L): CB 42.156 42.156 41.465 0.691 RESID 32 (L): H 8.592 8.592 8.547 0.045 RESID 33 (G): N 106.859 106.859 104.957 1.902 RESID 33 (G): CA 48.227 48.227 47.138 1.089 RESID 33 (G): H 8.861 8.861 8.671 0.190 RESID 34 (T): N 118.512 118.512 119.673 -1.161 RESID 34 (T): HA 3.935 3.935 3.967 -0.032 RESID 34 (T): CA 66.964 66.964 66.902 0.062 RESID 34 (T): CB 68.610 68.610 68.903 -0.293 RESID 34 (T): H 7.965 7.965 7.470 0.495 RESID 35 (V): N 122.456 122.456 121.812 0.644 RESID 35 (V): HA 3.571 3.571 3.493 0.078 RESID 35 (V): CA 66.559 66.559 66.992 -0.433 RESID 35 (V): CB 31.531 31.531 31.751 -0.220 RESID 35 (V): H 7.532 7.532 7.844 -0.312 RESID 36 (M): N 118.015 118.015 117.475 0.540 RESID 36 (M): HA 3.899 3.899 4.125 -0.226 RESID 36 (M): CA 60.156 60.156 58.563 1.593 RESID 36 (M): CB 31.731 31.731 31.722 0.009 RESID 36 (M): H 8.525 8.525 7.717 0.808 RESID 37 (R): N 119.604 119.604 118.592 1.012 RESID 37 (R): HA 4.781 4.781 3.978 0.803 RESID 37 (R): CA 59.256 59.256 59.925 -0.669 RESID 37 (R): CB 29.613 29.613 29.926 -0.313 RESID 37 (R): H 8.579 8.579 7.797 0.782 RESID 38 (S): N 119.543 119.543 114.820 4.723 RESID 38 (S): HA 4.396 4.396 4.283 0.113 RESID 38 (S): CA 61.758 61.758 61.079 0.679 RESID 38 (S): CB 62.691 62.691 62.888 -0.197 RESID 38 (S): H 7.939 7.939 7.781 0.158 RESID 39 (L): N 120.454 120.454 120.469 -0.015 RESID 39 (L): HA 4.441 4.441 4.459 -0.018 RESID 39 (L): CA 54.616 54.616 55.092 -0.475 RESID 39 (L): CB 42.130 42.130 42.378 -0.248 RESID 39 (L): H 7.394 7.394 7.170 0.224 RESID 40 (G): N 107.378 107.378 106.677 0.701 RESID 40 (G): CA 45.615 45.615 44.563 1.052 RESID 40 (G): H 7.897 7.897 7.929 -0.032 RESID 41 (Q): N 118.330 118.330 120.019 -1.689 RESID 41 (Q): HA 4.501 4.501 4.474 0.027 RESID 41 (Q): CA 54.318 54.318 54.686 -0.368 RESID 41 (Q): CB 30.494 30.494 31.107 -0.613 RESID 41 (Q): H 7.883 7.883 8.262 -0.379 RESID 42 (N): N 116.488 116.488 123.069 -6.581 RESID 42 (N): HA 5.212 5.212 5.046 0.166 RESID 42 (N): CA 51.128 51.128 49.783 1.345 RESID 42 (N): CB 39.171 39.171 38.669 0.502 RESID 42 (N): H 8.697 8.697 8.602 0.095 RESID 43 (P): HA 4.784 4.784 4.687 0.097 RESID 43 (P): CA 62.322 62.322 62.657 -0.335 RESID 43 (P): CB 32.278 32.278 32.492 -0.214 RESID 44 (T): N 112.452 112.452 114.223 -1.771 RESID 44 (T): HA 4.461 4.461 4.324 0.137 RESID 44 (T): CA 60.411 60.411 60.923 -0.512 RESID 44 (T): CB 71.068 71.068 70.750 0.318 RESID 44 (T): H 8.678 8.678 8.191 0.487 RESID 45 (E): N 120.954 120.954 122.279 -1.325 RESID 45 (E): HA 4.010 4.010 3.937 0.073 RESID 45 (E): CA 59.883 59.883 60.199 -0.316 RESID 45 (E): H 8.803 8.803 8.979 -0.176 RESID 46 (A): N 120.643 120.643 120.321 0.322 RESID 46 (A): HA 4.117 4.117 4.213 -0.096 RESID 46 (A): CA 55.013 55.013 54.369 0.644 RESID 46 (A): CB 18.173 18.173 18.147 0.026 RESID 46 (A): H 8.272 8.272 8.232 0.040 RESID 47 (E): N 119.059 119.059 120.411 -1.352 RESID 47 (E): HA 4.035 4.035 3.975 0.060 RESID 47 (E): CA 59.163 59.163 59.359 -0.196 RESID 47 (E): CB 29.926 29.926 29.713 0.213 RESID 47 (E): H 7.686 7.686 7.649 0.037 RESID 48 (L): N 119.848 119.848 119.603 0.245 RESID 48 (L): HA 4.025 4.025 3.952 0.073 RESID 48 (L): CA 57.841 57.841 58.277 -0.436 RESID 48 (L): CB 42.430 42.430 41.839 0.591 RESID 48 (L): H 8.036 8.036 8.413 -0.377 RESID 49 (Q): N 118.226 118.226 117.701 0.525 RESID 49 (Q): HA 3.803 3.803 4.003 -0.200 RESID 49 (Q): CA 58.561 58.561 58.378 0.183 RESID 49 (Q): CB 28.242 28.242 27.956 0.286 RESID 49 (Q): H 8.323 8.323 7.699 0.624 RESID 50 (D): N 119.928 119.928 121.235 -1.307 RESID 50 (D): HA 4.398 4.398 4.446 -0.048 RESID 50 (D): CA 57.609 57.609 56.804 0.805 RESID 50 (D): CB 40.633 40.633 40.814 -0.181 RESID 50 (D): H 8.147 8.147 7.772 0.375 RESID 51 (M): N 117.796 117.796 119.265 -1.469 RESID 51 (M): HA 4.050 4.050 4.308 -0.258 RESID 51 (M): CA 59.555 59.555 59.678 -0.123 RESID 51 (M): CB 32.846 32.846 32.891 -0.045 RESID 51 (M): H 7.814 7.814 8.182 -0.368 RESID 52 (I): N 118.474 118.474 117.983 0.491 RESID 52 (I): HA 3.599 3.599 3.619 -0.020 RESID 52 (I): CA 64.106 64.106 64.765 -0.659 RESID 52 (I): CB 37.059 37.059 37.460 -0.401 RESID 52 (I): H 7.685 7.685 7.892 -0.207 RESID 53 (N): N 118.591 118.591 117.458 1.133 RESID 53 (N): HA 4.417 4.417 4.526 -0.109 RESID 53 (N): CA 55.905 55.905 55.504 0.401 RESID 53 (N): CB 37.991 37.991 38.244 -0.253 RESID 53 (N): H 8.786 8.786 7.999 0.787 RESID 54 (E): N 115.327 115.327 118.640 -3.313 RESID 54 (E): HA 4.048 4.048 4.091 -0.043 RESID 54 (E): CA 59.077 59.077 59.014 0.062 RESID 54 (E): CB 30.925 30.925 29.921 1.004 RESID 54 (E): H 7.368 7.368 8.178 -0.810 RESID 55 (V): N 111.285 111.285 110.643 0.642 RESID 55 (V): HA 4.227 4.227 4.214 0.013 RESID 55 (V): CA 60.832 60.832 60.616 0.216 RESID 55 (V): CB 33.316 33.316 31.273 2.043 RESID 55 (V): H 7.133 7.133 7.315 -0.182 RESID 56 (D): N 121.291 121.291 121.701 -0.410 RESID 56 (D): HA 4.468 4.468 4.857 -0.389 RESID 56 (D): CA 53.700 53.700 53.302 0.398 RESID 56 (D): CB 40.583 40.583 40.848 -0.265 RESID 56 (D): H 7.567 7.567 7.569 -0.002 RESID 57 (A): N 131.432 131.432 130.586 0.846 RESID 57 (A): HA 4.229 4.229 4.167 0.062 RESID 57 (A): CA 54.355 54.355 53.756 0.599 RESID 57 (A): CB 19.695 19.695 19.819 -0.124 RESID 57 (A): H 8.064 8.064 7.990 0.074 RESID 58 (D): N 114.063 114.063 116.578 -2.515 RESID 58 (D): HA 4.637 4.637 4.569 0.068 RESID 58 (D): CA 52.768 52.768 53.551 -0.783 RESID 58 (D): CB 39.848 39.848 40.590 -0.742 RESID 58 (D): H 8.211 8.211 8.276 -0.065 RESID 59 (G): N 108.646 108.646 109.161 -0.515 RESID 59 (G): CA 47.200 47.200 45.930 1.270 RESID 59 (G): H 7.584 7.584 7.919 -0.335 RESID 60 (N): N 118.886 118.886 118.561 0.325 RESID 60 (N): HA 4.620 4.620 4.762 -0.142 RESID 60 (N): CA 52.677 52.677 52.323 0.354 RESID 60 (N): CB 37.579 37.579 39.639 -2.060 RESID 60 (N): H 8.162 8.162 8.587 -0.425 RESID 61 (G): N 113.458 113.458 109.842 3.616 RESID 61 (G): CA 45.639 45.639 45.381 0.258 RESID 61 (G): H 10.568 10.568 9.083 1.485 RESID 62 (T): N 108.490 108.490 110.849 -2.359 RESID 62 (T): HA 4.800 4.800 5.135 -0.335 RESID 62 (T): CA 59.327 59.327 59.991 -0.664 RESID 62 (T): CB 72.409 72.409 72.346 0.063 RESID 62 (T): H 7.643 7.643 8.351 -0.708 RESID 63 (I): N 123.350 123.350 123.178 0.172 RESID 63 (I): HA 5.214 5.214 4.655 0.559 RESID 63 (I): CA 59.051 59.051 60.933 -1.882 RESID 63 (I): CB 39.605 39.605 38.792 0.813 RESID 63 (I): H 8.544 8.544 8.488 0.056 RESID 64 (D): N 128.480 128.480 127.910 0.570 RESID 64 (D): HA 5.507 5.507 5.106 0.401 RESID 64 (D): CA 51.985 51.985 53.809 -1.825 RESID 64 (D): CB 42.203 42.203 42.600 -0.397 RESID 64 (D): H 8.902 8.902 7.889 1.013 RESID 65 (F): N 118.622 118.622 120.029 -1.407 RESID 65 (F): HA 3.979 3.979 3.220 0.759 RESID 65 (F): CA 63.085 63.085 61.290 1.795 RESID 65 (F): CB 35.902 35.902 36.630 -0.728 RESID 65 (F): H 8.967 8.967 8.465 0.502 RESID 66 (P): HA 3.888 3.888 3.605 0.283 RESID 66 (P): CA 66.850 66.850 64.770 2.080 RESID 66 (P): CB 30.800 30.800 30.659 0.141 RESID 67 (E): N 118.243 118.243 119.215 -0.972 RESID 67 (E): HA 3.965 3.965 3.932 0.033 RESID 67 (E): CA 59.045 59.045 59.728 -0.683 RESID 67 (E): CB 29.874 29.874 28.971 0.903 RESID 67 (E): H 8.420 8.420 8.114 0.306 RESID 68 (F): N 124.020 124.020 119.862 4.158 RESID 68 (F): HA 3.785 3.785 4.250 -0.465 RESID 68 (F): CA 61.487 61.487 60.998 0.489 RESID 68 (F): CB 40.782 40.782 39.515 1.267 RESID 68 (F): H 8.638 8.638 7.480 1.158 RESID 69 (L): N 120.062 120.062 120.803 -0.741 RESID 69 (L): HA 3.368 3.368 3.795 -0.427 RESID 69 (L): CA 57.854 57.854 58.038 -0.183 RESID 69 (L): CB 41.385 41.385 41.145 0.240 RESID 69 (L): H 8.972 8.972 7.347 1.625 RESID 70 (T): N 115.488 115.488 114.135 1.353 RESID 70 (T): HA 3.697 3.697 3.802 -0.105 RESID 70 (T): CA 66.558 66.558 66.011 0.547 RESID 70 (T): CB 68.396 68.396 68.646 -0.250 RESID 70 (T): H 7.855 7.855 8.002 -0.147 RESID 71 (M): N 119.627 119.627 120.836 -1.209 RESID 71 (M): HA 3.757 3.757 4.013 -0.256 RESID 71 (M): CA 58.334 58.334 58.406 -0.072 RESID 71 (M): CB 30.736 30.736 32.044 -1.308 RESID 71 (M): H 7.155 7.155 7.315 -0.160 RESID 72 (M): N 116.046 116.046 116.163 -0.117 RESID 72 (M): HA 3.977 3.977 4.247 -0.270 RESID 72 (M): CA 55.138 55.138 58.241 -3.103 RESID 72 (M): CB 29.103 29.103 33.222 -4.119 RESID 72 (M): H 7.646 7.646 7.404 0.242 RESID 73 (A): N 120.685 120.685 121.336 -0.651 RESID 73 (A): HA 4.182 4.182 3.967 0.215 RESID 73 (A): CA 53.100 53.100 54.826 -1.726 RESID 73 (A): CB 19.292 19.292 17.753 1.539 RESID 73 (A): H 8.080 8.080 8.361 -0.281 RESID 74 (R): N 118.501 118.501 118.737 -0.236 RESID 74 (R): HA 4.188 4.188 4.011 0.177 RESID 74 (R): CA 56.977 56.977 58.487 -1.510 RESID 74 (R): CB 30.517 30.517 29.932 0.585 RESID 74 (R): H 7.367 7.367 7.987 -0.620 RESID 76 (M): HA 4.413 4.413 4.793 -0.380 RESID 76 (M): CA 55.804 55.804 55.730 0.074 RESID 76 (M): CB 33.291 33.291 33.658 -0.367 RESID 77 (K): N 121.563 121.563 122.123 -0.560 RESID 77 (K): HA 4.321 4.321 4.503 -0.182 RESID 77 (K): CA 56.418 56.418 57.474 -1.056 RESID 77 (K): CB 33.251 33.251 34.423 -1.173 RESID 77 (K): H 8.253 8.253 8.097 0.156 RESID 78 (D): N 121.953 121.953 116.966 4.987 RESID 78 (D): HA 4.618 4.618 4.691 -0.073 RESID 78 (D): CA 54.855 54.855 53.846 1.009 RESID 78 (D): CB 41.116 41.116 42.477 -1.361 RESID 78 (D): H 8.362 8.362 7.838 0.524 RESID 79 (T): N 113.276 113.276 114.657 -1.381 RESID 79 (T): HA 4.305 4.305 4.139 0.166 RESID 79 (T): CA 62.124 62.124 63.565 -1.441 RESID 79 (T): CB 69.634 69.634 68.839 0.795 RESID 79 (T): H 8.014 8.014 8.666 -0.652 RESID 80 (D): N 122.850 122.850 120.091 2.759 RESID 80 (D): HA 4.675 4.675 4.608 0.067 RESID 80 (D): CA 54.655 54.655 54.586 0.069 RESID 80 (D): CB 41.424 41.424 41.227 0.197 RESID 80 (D): H 8.316 8.316 8.356 -0.040 RESID 81 (S): N 116.864 116.864 118.016 -1.152 RESID 81 (S): HA 4.429 4.429 4.042 0.387 RESID 81 (S): CA 59.337 59.337 61.436 -2.099 RESID 81 (S): CB 63.672 63.672 62.897 0.775 RESID 81 (S): H 8.391 8.391 8.546 -0.155 RESID 82 (E): N 122.561 122.561 120.924 1.637 RESID 82 (E): HA 4.073 4.073 4.076 -0.003 RESID 82 (E): CA 59.179 59.179 58.977 0.202 RESID 82 (E): CB 29.512 29.512 29.135 0.377 RESID 82 (E): H 8.479 8.479 8.772 -0.293 RESID 83 (E): N 119.348 119.348 119.175 0.173 RESID 83 (E): HA 4.044 4.044 4.131 -0.087 RESID 83 (E): CA 59.647 59.647 58.868 0.779 RESID 83 (E): CB 29.531 29.531 29.560 -0.029 RESID 83 (E): H 8.279 8.279 8.186 0.093 RESID 84 (E): N 118.810 118.810 120.378 -1.568 RESID 84 (E): HA 4.113 4.113 4.084 0.029 RESID 84 (E): CA 59.477 59.477 59.322 0.155 RESID 84 (E): CB 29.669 29.669 29.208 0.461 RESID 84 (E): H 8.062 8.062 7.589 0.473 RESID 85 (I): N 122.019 122.019 119.163 2.856 RESID 85 (I): HA 3.918 3.918 3.966 -0.048 RESID 85 (I): CA 65.327 65.327 65.401 -0.074 RESID 85 (I): CB 37.428 37.428 37.750 -0.322 RESID 85 (I): H 8.008 8.008 7.869 0.139 RESID 86 (R): N 121.851 121.851 119.251 2.600 RESID 86 (R): HA 4.166 4.166 4.206 -0.040 RESID 86 (R): CA 60.026 60.026 59.738 0.288 RESID 86 (R): CB 29.967 29.967 29.971 -0.004 RESID 86 (R): H 8.446 8.446 7.903 0.543 RESID 87 (E): N 118.621 118.621 120.144 -1.523 RESID 87 (E): HA 4.110 4.110 4.116 -0.006 RESID 87 (E): CA 59.107 59.107 59.180 -0.073 RESID 87 (E): CB 29.426 29.426 29.587 -0.161 RESID 87 (E): H 8.149 8.149 7.471 0.678 RESID 88 (A): N 121.741 121.741 122.683 -0.942 RESID 88 (A): HA 4.025 4.025 3.682 0.343 RESID 88 (A): CA 54.986 54.986 55.170 -0.184 RESID 88 (A): CB 17.724 17.724 18.164 -0.440 RESID 88 (A): H 7.880 7.880 8.392 -0.512 RESID 89 (F): N 118.057 118.057 119.260 -1.203 RESID 89 (F): HA 3.149 3.149 3.799 -0.650 RESID 89 (F): CA 62.366 62.366 61.324 1.042 RESID 89 (F): CB 39.337 39.337 39.141 0.196 RESID 89 (F): H 8.463 8.463 8.073 0.390 RESID 90 (R): N 115.723 115.723 118.786 -3.063 RESID 90 (R): HA 3.892 3.892 3.878 0.014 RESID 90 (R): CA 58.888 58.888 58.689 0.199 RESID 90 (R): CB 30.406 30.406 30.071 0.335 RESID 90 (R): H 7.775 7.775 7.457 0.318 RESID 91 (V): N 118.161 118.161 118.007 0.154 RESID 91 (V): HA 3.524 3.524 3.513 0.011 RESID 91 (V): CA 65.596 65.596 66.220 -0.624 RESID 91 (V): CB 31.544 31.544 31.550 -0.007 RESID 91 (V): H 7.484 7.484 8.066 -0.582 RESID 92 (F): N 117.398 117.398 115.161 2.237 RESID 92 (F): HA 4.278 4.278 4.198 0.080 RESID 92 (F): CA 58.681 58.681 58.190 0.492 RESID 92 (F): CB 39.854 39.854 38.219 1.635 RESID 92 (F): H 7.544 7.544 7.530 0.014 RESID 93 (D): N 117.503 117.503 119.248 -1.745 RESID 93 (D): HA 4.541 4.541 4.387 0.154 RESID 93 (D): CA 52.182 52.182 54.007 -1.825 RESID 93 (D): CB 38.427 38.427 40.067 -1.640 RESID 93 (D): H 7.963 7.963 7.416 0.547 RESID 94 (K): N 125.976 125.976 125.030 0.946 RESID 94 (K): HA 3.906 3.906 4.146 -0.240 RESID 94 (K): CA 59.062 59.062 57.974 1.089 RESID 94 (K): CB 33.033 33.033 32.928 0.105 RESID 94 (K): H 7.585 7.585 8.058 -0.473 RESID 95 (D): N 114.100 114.100 115.267 -1.167 RESID 95 (D): HA 4.554 4.554 4.512 0.042 RESID 95 (D): CA 53.066 53.066 53.737 -0.671 RESID 95 (D): CB 39.749 39.749 40.393 -0.644 RESID 95 (D): H 8.186 8.186 7.975 0.211 RESID 96 (G): N 109.383 109.383 108.149 1.234 RESID 96 (G): CA 47.148 47.148 46.102 1.046 RESID 96 (G): H 7.809 7.809 7.738 0.071 RESID 97 (N): N 119.744 119.744 119.426 0.318 RESID 97 (N): HA 4.646 4.646 4.653 -0.007 RESID 97 (N): CA 52.655 52.655 52.816 -0.161 RESID 97 (N): CB 38.189 38.189 38.937 -0.748 RESID 97 (N): H 8.336 8.336 8.562 -0.226 RESID 98 (G): N 112.937 112.937 107.623 5.314 RESID 98 (G): CA 45.032 45.032 45.519 -0.486 RESID 98 (G): H 10.653 10.653 8.624 2.029 RESID 99 (Y): N 115.956 115.956 118.007 -2.051 RESID 99 (Y): HA 5.061 5.061 5.000 0.061 RESID 99 (Y): CA 56.189 56.189 57.628 -1.439 RESID 99 (Y): CB 43.044 43.044 41.966 1.078 RESID 99 (Y): H 7.630 7.630 8.428 -0.798 RESID 100 (I): N 127.360 127.360 124.822 2.538 RESID 100 (I): HA 4.784 4.784 4.636 0.148 RESID 100 (I): CA 61.019 61.019 60.479 0.540 RESID 100 (I): CB 38.985 38.985 39.732 -0.747 RESID 100 (I): H 10.174 10.174 9.003 1.171 RESID 101 (S): N 124.117 124.117 122.565 1.552 RESID 101 (S): HA 4.885 4.885 4.985 -0.100 RESID 101 (S): CA 55.722 55.722 55.891 -0.169 RESID 101 (S): CB 66.631 66.631 66.195 0.435 RESID 101 (S): H 8.977 8.977 8.079 0.898 RESID 102 (A): N 123.057 123.057 123.090 -0.033 RESID 102 (A): HA 3.924 3.924 4.192 -0.268 RESID 102 (A): CA 55.954 55.954 54.891 1.063 RESID 102 (A): CB 17.891 17.891 18.453 -0.562 RESID 102 (A): H 9.261 9.261 8.928 0.333 RESID 103 (A): N 118.685 118.685 121.268 -2.583 RESID 103 (A): HA 4.024 4.024 4.089 -0.065 RESID 103 (A): CA 55.219 55.219 54.770 0.450 RESID 103 (A): CB 18.315 18.315 18.381 -0.066 RESID 103 (A): H 8.271 8.271 7.728 0.543 RESID 104 (E): N 119.737 119.737 119.313 0.424 RESID 104 (E): HA 4.037 4.037 4.067 -0.030 RESID 104 (E): CA 59.250 59.250 59.206 0.044 RESID 104 (E): CB 29.216 29.216 29.733 -0.517 RESID 104 (E): H 7.857 7.857 7.602 0.255 RESID 105 (L): N 122.037 122.037 119.828 2.209 RESID 105 (L): HA 4.036 4.036 3.937 0.099 RESID 105 (L): CA 58.052 58.052 57.869 0.183 RESID 105 (L): CB 42.114 42.114 41.978 0.136 RESID 105 (L): H 8.685 8.685 8.177 0.508 RESID 106 (R): N 118.484 118.484 118.055 0.429 RESID 106 (R): HA 3.708 3.708 3.950 -0.242 RESID 106 (R): CA 60.030 60.030 59.601 0.429 RESID 106 (R): CB 30.317 30.317 29.801 0.516 RESID 106 (R): H 8.682 8.682 7.567 1.115 RESID 107 (H): N 118.917 118.917 119.494 -0.577 RESID 107 (H): HA 4.296 4.296 4.335 -0.039 RESID 107 (H): CA 59.842 59.842 58.519 1.323 RESID 107 (H): CB 30.576 30.576 29.014 1.562 RESID 107 (H): H 7.803 7.803 7.566 0.237 RESID 108 (V): N 119.662 119.662 118.790 0.872 RESID 108 (V): HA 3.458 3.458 3.551 -0.093 RESID 108 (V): CA 66.452 66.452 66.069 0.383 RESID 108 (V): CB 31.593 31.593 31.514 0.079 RESID 108 (V): H 7.887 7.887 7.468 0.419 RESID 109 (M): N 115.981 115.981 118.686 -2.705 RESID 109 (M): HA 4.296 4.296 4.167 0.129 RESID 109 (M): CA 57.062 57.062 57.783 -0.722 RESID 109 (M): H 8.128 8.128 7.520 0.608 RESID 110 (T): N 116.866 116.866 114.598 2.268 RESID 110 (T): HA 4.080 4.080 3.965 0.115 RESID 110 (T): CA 66.402 66.402 66.764 -0.362 RESID 110 (T): CB 68.574 68.574 68.464 0.110 RESID 110 (T): H 8.302 8.302 8.502 -0.200 RESID 111 (N): N 122.811 122.811 118.391 4.420 RESID 111 (N): HA 4.445 4.445 4.573 -0.128 RESID 111 (N): CA 55.811 55.811 55.088 0.723 RESID 111 (N): CB 37.975 37.975 38.452 -0.477 RESID 111 (N): H 7.849 7.849 7.664 0.185 RESID 112 (L): N 118.869 118.869 119.555 -0.686 RESID 112 (L): HA 4.345 4.345 4.309 0.036 RESID 112 (L): CA 55.091 55.091 55.705 -0.614 RESID 112 (L): CB 42.080 42.080 42.683 -0.603 RESID 112 (L): H 7.666 7.666 7.459 0.207 RESID 113 (G): N 107.124 107.124 106.746 0.378 RESID 113 (G): CA 45.416 45.416 44.544 0.873 RESID 113 (G): H 7.818 7.818 7.613 0.205 RESID 114 (E): N 120.113 120.113 120.993 -0.880 RESID 114 (E): HA 4.427 4.427 4.558 -0.131 RESID 114 (E): CA 54.596 54.596 53.920 0.676 RESID 114 (E): CB 30.710 30.710 31.249 -0.539 RESID 114 (E): H 7.895 7.895 7.650 0.245 RESID 115 (K): N 124.920 124.920 124.997 -0.077 RESID 115 (K): HA 4.380 4.380 4.227 0.153 RESID 115 (K): CA 55.393 55.393 56.803 -1.410 RESID 115 (K): CB 32.045 32.045 32.106 -0.061 RESID 115 (K): H 8.583 8.583 8.517 0.066 RESID 116 (L): N 124.979 124.979 125.574 -0.595 RESID 116 (L): HA 4.767 4.767 5.011 -0.244 RESID 116 (L): CA 54.081 54.081 53.738 0.343 RESID 116 (L): CB 44.532 44.532 45.586 -1.054 RESID 116 (L): H 8.082 8.082 8.209 -0.127 RESID 117 (T): N 114.448 114.448 113.452 0.996 RESID 117 (T): HA 4.452 4.452 4.609 -0.157 RESID 117 (T): CA 60.690 60.690 59.787 0.903 RESID 117 (T): CB 71.051 71.051 70.900 0.151 RESID 117 (T): H 9.172 9.172 8.351 0.821 RESID 118 (D): N 121.175 121.175 119.714 1.461 RESID 118 (D): HA 4.213 4.213 4.333 -0.120 RESID 118 (D): CA 57.992 57.992 58.545 -0.554 RESID 118 (D): CB 39.670 39.670 40.557 -0.887 RESID 118 (D): H 8.889 8.889 8.780 0.109 RESID 119 (E): N 119.386 119.386 119.388 -0.002 RESID 119 (E): HA 4.088 4.088 4.087 0.001 RESID 119 (E): CA 60.013 60.013 58.771 1.242 RESID 119 (E): CB 29.172 29.172 29.810 -0.638 RESID 119 (E): H 8.665 8.665 7.870 0.795 RESID 120 (E): N 120.564 120.564 119.615 0.949 RESID 120 (E): HA 3.982 3.982 4.146 -0.164 RESID 120 (E): CA 59.252 59.252 59.071 0.181 RESID 120 (E): CB 30.760 30.760 29.820 0.940 RESID 120 (E): H 7.715 7.715 7.472 0.243 RESID 121 (V): N 120.955 120.955 118.387 2.568 RESID 121 (V): HA 3.456 3.456 3.850 -0.394 RESID 121 (V): CA 66.881 66.881 64.607 2.274 RESID 121 (V): CB 31.330 31.330 31.491 -0.161 RESID 121 (V): H 8.050 8.050 8.359 -0.309 RESID 122 (D): N 120.016 120.016 120.491 -0.475 RESID 122 (D): HA 4.363 4.363 4.244 0.119 RESID 122 (D): CA 57.714 57.714 57.861 -0.147 RESID 122 (D): CB 40.453 40.453 40.765 -0.312 RESID 122 (D): H 7.980 7.980 7.891 0.089 RESID 123 (E): N 119.913 119.913 118.706 1.207 RESID 123 (E): HA 4.045 4.045 4.059 -0.014 RESID 123 (E): CA 59.305 59.305 58.909 0.396 RESID 123 (E): CB 29.279 29.279 29.428 -0.149 RESID 123 (E): H 8.033 8.033 7.903 0.130 RESID 124 (M): N 119.642 119.642 118.542 1.100 RESID 124 (M): HA 4.175 4.175 4.174 0.001 RESID 124 (M): CA 60.420 60.420 59.307 1.113 RESID 124 (M): CB 33.408 33.408 32.835 0.573 RESID 124 (M): H 7.930 7.930 7.736 0.194 RESID 125 (I): N 119.663 119.663 119.407 0.256 RESID 125 (I): HA 3.709 3.709 3.725 -0.016 RESID 125 (I): CA 64.339 64.339 64.092 0.247 RESID 125 (I): CB 36.335 36.335 36.545 -0.210 RESID 125 (I): H 8.147 8.147 7.947 0.200 RESID 126 (R): N 118.998 118.998 118.830 0.168 RESID 126 (R): HA 4.072 4.072 3.963 0.109 RESID 126 (R): CA 59.828 59.828 59.470 0.358 RESID 126 (R): CB 30.331 30.331 30.227 0.104 RESID 126 (R): H 8.431 8.431 8.212 0.219 RESID 127 (E): N 116.058 116.058 118.452 -2.394 RESID 127 (E): HA 3.984 3.984 4.178 -0.194 RESID 127 (E): CA 58.805 58.805 58.406 0.399 RESID 127 (E): CB 29.806 29.806 29.766 0.040 RESID 127 (E): H 7.899 7.899 7.702 0.197 RESID 128 (A): N 117.702 117.702 119.571 -1.869 RESID 128 (A): HA 4.453 4.453 4.116 0.337 RESID 128 (A): CA 51.720 51.720 53.464 -1.744 RESID 128 (A): CB 22.386 22.386 19.267 3.119 RESID 128 (A): H 7.222 7.222 7.520 -0.298 RESID 129 (D): N 117.996 117.996 119.428 -1.432 RESID 129 (D): HA 4.497 4.497 4.791 -0.294 RESID 129 (D): CA 54.336 54.336 54.036 0.300 RESID 129 (D): CB 40.682 40.682 39.650 1.032 RESID 129 (D): H 7.947 7.947 8.045 -0.098 RESID 130 (I): N 128.199 128.199 124.160 4.039 RESID 130 (I): HA 3.908 3.908 3.858 0.050 RESID 130 (I): CA 63.433 63.433 63.513 -0.080 RESID 130 (I): CB 38.738 38.738 38.548 0.190 RESID 130 (I): H 8.399 8.399 8.158 0.241 RESID 131 (D): N 116.628 116.628 117.549 -0.921 RESID 131 (D): HA 4.513 4.513 4.499 0.014 RESID 131 (D): CA 53.828 53.828 53.786 0.042 RESID 131 (D): CB 39.989 39.989 40.396 -0.407 RESID 131 (D): H 8.258 8.258 7.948 0.310 RESID 132 (G): N 108.616 108.616 108.516 0.100 RESID 132 (G): CA 47.527 47.527 46.054 1.473 RESID 132 (G): H 7.559 7.559 7.691 -0.132 RESID 133 (D): N 120.901 120.901 119.831 1.070 RESID 133 (D): HA 4.478 4.478 4.563 -0.085 RESID 133 (D): CA 53.653 53.653 53.622 0.031 RESID 133 (D): CB 40.271 40.271 41.369 -1.098 RESID 133 (D): H 8.340 8.340 8.720 -0.380 RESID 134 (G): N 112.918 112.918 108.901 4.017 RESID 134 (G): CA 45.868 45.868 44.954 0.914 RESID 134 (G): H 10.366 10.366 8.822 1.544 RESID 135 (Q): N 115.297 115.297 117.886 -2.589 RESID 135 (Q): HA 4.917 4.917 4.663 0.254 RESID 135 (Q): CA 53.227 53.227 54.796 -1.569 RESID 135 (Q): CB 32.342 32.342 33.479 -1.137 RESID 135 (Q): H 8.012 8.012 8.544 -0.532 RESID 136 (V): N 125.463 125.463 122.369 3.094 RESID 136 (V): HA 5.218 5.218 4.920 0.298 RESID 136 (V): CA 61.663 61.663 60.815 0.848 RESID 136 (V): CB 33.758 33.758 32.507 1.251 RESID 136 (V): H 9.133 9.133 8.701 0.432 RESID 137 (N): N 129.402 129.402 126.066 3.336 RESID 137 (N): HA 5.299 5.299 4.660 0.639 RESID 137 (N): CA 51.026 51.026 50.689 0.337 RESID 137 (N): CB 38.285 38.285 39.539 -1.254 RESID 137 (N): H 9.634 9.634 8.274 1.360 RESID 138 (Y): N 118.585 118.585 122.290 -3.705 RESID 138 (Y): HA 3.342 3.342 3.101 0.241 RESID 138 (Y): CA 62.517 62.517 62.875 -0.358 RESID 138 (Y): CB 37.696 37.696 38.077 -0.381 RESID 138 (Y): H 8.400 8.400 8.655 -0.255 RESID 139 (E): N 118.692 118.692 118.660 0.032 RESID 139 (E): HA 3.618 3.618 3.703 -0.085 RESID 139 (E): CA 60.314 60.314 59.579 0.735 RESID 139 (E): CB 29.000 29.000 28.871 0.129 RESID 139 (E): H 8.095 8.095 8.532 -0.437 RESID 140 (E): N 119.980 119.980 119.199 0.781 RESID 140 (E): HA 3.905 3.905 4.074 -0.169 RESID 140 (E): CA 58.532 58.532 58.862 -0.330 RESID 140 (E): CB 29.707 29.707 29.778 -0.071 RESID 140 (E): H 8.759 8.759 8.292 0.467 RESID 141 (F): N 123.408 123.408 121.455 1.953 RESID 141 (F): HA 3.731 3.731 4.133 -0.402 RESID 141 (F): CA 61.983 61.983 61.674 0.309 RESID 141 (F): CB 40.173 40.173 39.286 0.887 RESID 141 (F): H 8.639 8.639 8.487 0.152 RESID 142 (V): N 119.839 119.839 118.730 1.109 RESID 142 (V): HA 3.044 3.044 3.403 -0.359 RESID 142 (V): CA 67.118 67.118 66.011 1.107 RESID 142 (V): CB 31.515 31.515 31.343 0.172 RESID 142 (V): H 8.781 8.781 8.387 0.394 RESID 143 (Q): N 118.240 118.240 118.608 -0.368 RESID 143 (Q): HA 3.802 3.802 3.991 -0.189 RESID 143 (Q): CA 58.817 58.817 57.876 0.941 RESID 143 (Q): CB 28.175 28.175 28.228 -0.053 RESID 143 (Q): H 7.491 7.491 7.300 0.191 RESID 144 (M): N 116.028 116.028 119.316 -3.288 RESID 144 (M): HA 4.145 4.145 4.133 0.012 RESID 144 (M): CA 55.939 55.939 57.580 -1.641 RESID 144 (M): CB 31.345 31.345 32.423 -1.078 RESID 144 (M): H 7.176 7.176 8.065 -0.889 RESID 145 (M): N 116.272 116.272 118.505 -2.233 RESID 145 (M): HA 4.301 4.301 4.077 0.224 RESID 145 (M): CA 55.416 55.416 58.149 -2.733 RESID 145 (M): CB 32.831 32.831 32.831 -0.000 RESID 145 (M): H 7.831 7.831 7.839 -0.008 RESID 146 (T): N 110.389 110.389 112.993 -2.604 RESID 146 (T): HA 4.308 4.308 4.392 -0.084 RESID 146 (T): CA 61.942 61.942 60.908 1.034 RESID 146 (T): CB 70.244 70.244 68.714 1.530 RESID 146 (T): H 7.474 7.474 7.378 0.096 RESID 147 (A): N 126.864 126.864 125.417 1.447 RESID 147 (A): HA 4.208 4.208 4.126 0.082 RESID 147 (A): CA 52.998 52.998 53.340 -0.342 RESID 147 (A): CB 19.116 19.116 19.341 -0.225 RESID 147 (A): H 7.622 7.622 7.360 0.262 N HA C CA CB H RESID 3 (Q): 2.226 0.332 ----- -1.075 1.030 0.034 RESID 4 (L): 4.694 -0.044 ----- 0.464 -0.765 -0.091 RESID 5 (T): 1.812 -0.211 ----- 0.430 -0.342 0.356 RESID 6 (E): 0.021 -0.031 ----- -0.067 -0.449 0.061 RESID 7 (E): 0.566 -0.015 ----- 0.929 -0.279 0.761 RESID 8 (Q): 1.145 -0.371 ----- -0.042 0.490 0.090 RESID 9 (I): -1.298 -0.260 ----- 1.271 0.051 -0.327 RESID 10 (A): -1.280 0.133 ----- -0.244 -0.135 -0.347 RESID 11 (E): 0.835 0.106 ----- -0.126 -0.152 0.117 RESID 12 (F): 0.748 0.766 ----- -2.897 -1.368 0.608 RESID 13 (K): 4.570 -0.146 ----- -0.038 -0.417 0.387 RESID 14 (E): 2.124 -0.081 ----- 0.679 -0.211 -0.046 RESID 15 (A): 0.210 0.114 ----- 0.320 -0.518 0.094 RESID 16 (F): -0.138 -0.461 ----- 1.990 0.377 0.811 RESID 17 (S): -0.921 0.144 ----- 0.597 -0.222 0.261 RESID 18 (L): 0.577 -0.052 ----- 0.373 -0.388 -0.065 RESID 19 (F): -1.206 -0.179 ----- -0.402 2.142 -0.220 RESID 20 (D): -2.209 -0.065 ----- -1.219 -0.983 0.295 RESID 21 (K): -1.565 -0.022 ----- -0.317 0.043 -0.522 RESID 22 (D): -0.437 0.029 ----- -1.000 -0.716 0.114 RESID 23 (G): 0.562 ----- ----- 0.919 ----- -0.020 RESID 24 (D): 1.113 0.008 ----- 0.093 -1.136 0.142 RESID 25 (G): 3.475 ----- ----- 0.049 ----- 1.176 RESID 26 (T): -1.207 0.185 ----- -0.706 1.128 -0.273 RESID 27 (I): -0.363 0.404 ----- 0.452 1.924 0.890 RESID 28 (T): -1.928 0.056 ----- -0.618 1.108 -0.079 RESID 29 (T): -0.445 -0.244 ----- -0.374 -0.638 0.346 RESID 30 (K): -0.316 0.062 ----- 0.045 0.661 -0.129 RESID 31 (E): 2.243 -0.104 ----- 0.564 -0.145 0.145 RESID 32 (L): -0.982 -0.017 ----- 0.517 0.691 0.045 RESID 33 (G): 1.902 ----- ----- 1.089 ----- 0.190 RESID 34 (T): -1.161 -0.032 ----- 0.062 -0.293 0.495 RESID 35 (V): 0.644 0.078 ----- -0.433 -0.220 -0.312 RESID 36 (M): 0.540 -0.226 ----- 1.593 0.009 0.808 RESID 37 (R): 1.012 0.803 ----- -0.669 -0.313 0.782 RESID 38 (S): 4.723 0.113 ----- 0.679 -0.197 0.158 RESID 39 (L): -0.015 -0.018 ----- -0.475 -0.248 0.224 RESID 40 (G): 0.701 ----- ----- 1.052 ----- -0.032 RESID 41 (Q): -1.689 0.027 ----- -0.368 -0.613 -0.379 RESID 42 (N): -6.581 0.166 ----- 1.345 0.502 0.095 RESID 43 (P): ----- 0.097 ----- -0.335 -0.214 ----- RESID 44 (T): -1.771 0.137 ----- -0.512 0.318 0.487 RESID 45 (E): -1.325 0.073 ----- -0.316 ----- -0.176 RESID 46 (A): 0.322 -0.096 ----- 0.644 0.026 0.040 RESID 47 (E): -1.352 0.060 ----- -0.196 0.213 0.037 RESID 48 (L): 0.245 0.073 ----- -0.436 0.591 -0.377 RESID 49 (Q): 0.525 -0.200 ----- 0.183 0.286 0.624 RESID 50 (D): -1.307 -0.048 ----- 0.805 -0.181 0.375 RESID 51 (M): -1.469 -0.258 ----- -0.123 -0.045 -0.368 RESID 52 (I): 0.491 -0.020 ----- -0.659 -0.401 -0.207 RESID 53 (N): 1.133 -0.109 ----- 0.401 -0.253 0.787 RESID 54 (E): -3.313 -0.043 ----- 0.062 1.004 -0.810 RESID 55 (V): 0.642 0.013 ----- 0.216 2.043 -0.182 RESID 56 (D): -0.410 -0.389 ----- 0.398 -0.265 -0.002 RESID 57 (A): 0.846 0.062 ----- 0.599 -0.124 0.074 RESID 58 (D): -2.515 0.068 ----- -0.783 -0.742 -0.065 RESID 59 (G): -0.515 ----- ----- 1.270 ----- -0.335 RESID 60 (N): 0.325 -0.142 ----- 0.354 -2.060 -0.425 RESID 61 (G): 3.616 ----- ----- 0.258 ----- 1.485 RESID 62 (T): -2.359 -0.335 ----- -0.664 0.063 -0.708 RESID 63 (I): 0.172 0.559 ----- -1.882 0.813 0.056 RESID 64 (D): 0.570 0.401 ----- -1.825 -0.397 1.013 RESID 65 (F): -1.407 0.759 ----- 1.795 -0.728 0.502 RESID 66 (P): ----- 0.283 ----- 2.080 0.141 ----- RESID 67 (E): -0.972 0.033 ----- -0.683 0.903 0.306 RESID 68 (F): 4.158 -0.465 ----- 0.489 1.267 1.158 RESID 69 (L): -0.741 -0.427 ----- -0.183 0.240 1.625 RESID 70 (T): 1.353 -0.105 ----- 0.547 -0.250 -0.147 RESID 71 (M): -1.209 -0.256 ----- -0.072 -1.308 -0.160 RESID 72 (M): -0.117 -0.270 ----- -3.103 -4.119 0.242 RESID 73 (A): -0.651 0.215 ----- -1.726 1.539 -0.281 RESID 74 (R): -0.236 0.177 ----- -1.510 0.585 -0.620 RESID 76 (M): ----- -0.380 ----- 0.074 -0.367 ----- RESID 77 (K): -0.560 -0.182 ----- -1.056 -1.173 0.156 RESID 78 (D): 4.987 -0.073 ----- 1.009 -1.361 0.524 RESID 79 (T): -1.381 0.166 ----- -1.441 0.795 -0.652 RESID 80 (D): 2.759 0.067 ----- 0.069 0.197 -0.040 RESID 81 (S): -1.152 0.387 ----- -2.099 0.775 -0.155 RESID 82 (E): 1.637 -0.003 ----- 0.202 0.377 -0.293 RESID 83 (E): 0.173 -0.087 ----- 0.779 -0.029 0.093 RESID 84 (E): -1.568 0.029 ----- 0.155 0.461 0.473 RESID 85 (I): 2.856 -0.048 ----- -0.074 -0.322 0.139 RESID 86 (R): 2.600 -0.040 ----- 0.288 -0.004 0.543 RESID 87 (E): -1.523 -0.006 ----- -0.073 -0.161 0.678 RESID 88 (A): -0.942 0.343 ----- -0.184 -0.440 -0.512 RESID 89 (F): -1.203 -0.650 ----- 1.042 0.196 0.390 RESID 90 (R): -3.063 0.014 ----- 0.199 0.335 0.318 RESID 91 (V): 0.154 0.011 ----- -0.624 -0.007 -0.582 RESID 92 (F): 2.237 0.080 ----- 0.492 1.635 0.014 RESID 93 (D): -1.745 0.154 ----- -1.825 -1.640 0.547 RESID 94 (K): 0.946 -0.240 ----- 1.089 0.105 -0.473 RESID 95 (D): -1.167 0.042 ----- -0.671 -0.644 0.211 RESID 96 (G): 1.234 ----- ----- 1.046 ----- 0.071 RESID 97 (N): 0.318 -0.007 ----- -0.161 -0.748 -0.226 RESID 98 (G): 5.314 ----- ----- -0.486 ----- 2.029 RESID 99 (Y): -2.051 0.061 ----- -1.439 1.078 -0.798 RESID 100 (I): 2.538 0.148 ----- 0.540 -0.747 1.171 RESID 101 (S): 1.552 -0.100 ----- -0.169 0.435 0.898 RESID 102 (A): -0.033 -0.268 ----- 1.063 -0.562 0.333 RESID 103 (A): -2.583 -0.065 ----- 0.450 -0.066 0.543 RESID 104 (E): 0.424 -0.030 ----- 0.044 -0.517 0.255 RESID 105 (L): 2.209 0.099 ----- 0.183 0.136 0.508 RESID 106 (R): 0.429 -0.242 ----- 0.429 0.516 1.115 RESID 107 (H): -0.577 -0.039 ----- 1.323 1.562 0.237 RESID 108 (V): 0.872 -0.093 ----- 0.383 0.079 0.419 RESID 109 (M): -2.705 0.129 ----- -0.722 ----- 0.608 RESID 110 (T): 2.268 0.115 ----- -0.362 0.110 -0.200 RESID 111 (N): 4.420 -0.128 ----- 0.723 -0.477 0.185 RESID 112 (L): -0.686 0.036 ----- -0.614 -0.603 0.207 RESID 113 (G): 0.378 ----- ----- 0.873 ----- 0.205 RESID 114 (E): -0.880 -0.131 ----- 0.676 -0.539 0.245 RESID 115 (K): -0.077 0.153 ----- -1.410 -0.061 0.066 RESID 116 (L): -0.595 -0.244 ----- 0.343 -1.054 -0.127 RESID 117 (T): 0.996 -0.157 ----- 0.903 0.151 0.821 RESID 118 (D): 1.461 -0.120 ----- -0.554 -0.887 0.109 RESID 119 (E): -0.002 0.001 ----- 1.242 -0.638 0.795 RESID 120 (E): 0.949 -0.164 ----- 0.181 0.940 0.243 RESID 121 (V): 2.568 -0.394 ----- 2.274 -0.161 -0.309 RESID 122 (D): -0.475 0.119 ----- -0.147 -0.312 0.089 RESID 123 (E): 1.207 -0.014 ----- 0.396 -0.149 0.130 RESID 124 (M): 1.100 0.001 ----- 1.113 0.573 0.194 RESID 125 (I): 0.256 -0.016 ----- 0.247 -0.210 0.200 RESID 126 (R): 0.168 0.109 ----- 0.358 0.104 0.219 RESID 127 (E): -2.394 -0.194 ----- 0.399 0.040 0.197 RESID 128 (A): -1.869 0.337 ----- -1.744 3.119 -0.298 RESID 129 (D): -1.432 -0.294 ----- 0.300 1.032 -0.098 RESID 130 (I): 4.039 0.050 ----- -0.080 0.190 0.241 RESID 131 (D): -0.921 0.014 ----- 0.042 -0.407 0.310 RESID 132 (G): 0.100 ----- ----- 1.473 ----- -0.132 RESID 133 (D): 1.070 -0.085 ----- 0.031 -1.098 -0.380 RESID 134 (G): 4.017 ----- ----- 0.914 ----- 1.544 RESID 135 (Q): -2.589 0.254 ----- -1.569 -1.137 -0.532 RESID 136 (V): 3.094 0.298 ----- 0.848 1.251 0.432 RESID 137 (N): 3.336 0.639 ----- 0.337 -1.254 1.360 RESID 138 (Y): -3.705 0.241 ----- -0.358 -0.381 -0.255 RESID 139 (E): 0.032 -0.085 ----- 0.735 0.129 -0.437 RESID 140 (E): 0.781 -0.169 ----- -0.330 -0.071 0.467 RESID 141 (F): 1.953 -0.402 ----- 0.309 0.887 0.152 RESID 142 (V): 1.109 -0.359 ----- 1.107 0.172 0.394 RESID 143 (Q): -0.368 -0.189 ----- 0.941 -0.053 0.191 RESID 144 (M): -3.288 0.012 ----- -1.641 -1.078 -0.889 RESID 145 (M): -2.233 0.224 ----- -2.733 -0.000 -0.008 RESID 146 (T): -2.604 -0.084 ----- 1.034 1.530 0.096 RESID 147 (A): 1.447 0.082 ----- -0.342 -0.225 0.262 DATA CS_STAT_INFO N RMS: 1.973 ppm Count: 141 Average Difference: -0.206 +/- 1.970 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 156 Average Difference: -0.016 +/- 0.246 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: 0.943 ppm Count: 145 Average Difference: -0.039 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 132 Average Difference: 0.019 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 141 Average Difference: -0.176 +/- 0.503 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.807 -0.167 RESID 2 (D): CA 54.613 54.613 54.290 0.323 RESID 2 (D): CB 41.351 41.351 41.315 0.036 RESID 3 (Q): N 120.300 120.300 120.177 0.123 RESID 3 (Q): HA 4.373 4.373 4.571 -0.198 RESID 3 (Q): CA 55.498 55.498 55.166 0.332 RESID 3 (Q): CB 29.778 29.778 31.115 -1.337 RESID 3 (Q): H 8.388 8.388 8.456 -0.068 RESID 4 (L): N 123.525 123.525 121.982 1.543 RESID 4 (L): HA 4.687 4.687 4.708 -0.021 RESID 4 (L): CA 54.359 54.359 54.227 0.132 RESID 4 (L): CB 43.653 43.653 43.407 0.246 RESID 4 (L): H 8.299 8.299 8.550 -0.251 RESID 5 (T): N 113.299 113.299 112.920 0.379 RESID 5 (T): HA 4.476 4.476 4.576 -0.100 RESID 5 (T): CA 60.463 60.463 59.868 0.595 RESID 5 (T): CB 71.250 71.250 71.448 -0.198 RESID 5 (T): H 8.651 8.651 8.135 0.516 RESID 6 (E): N 120.620 120.620 121.090 -0.470 RESID 6 (E): HA 3.975 3.975 4.004 -0.029 RESID 6 (E): CA 59.935 59.935 60.478 -0.543 RESID 6 (E): CB 29.199 29.199 29.667 -0.468 RESID 6 (E): H 9.014 9.014 8.893 0.121 RESID 7 (E): N 119.586 119.586 118.826 0.760 RESID 7 (E): HA 4.068 4.068 4.071 -0.003 RESID 7 (E): CA 59.943 59.943 59.126 0.817 RESID 7 (E): CB 29.078 29.078 29.508 -0.430 RESID 7 (E): H 8.713 8.713 7.923 0.790 RESID 8 (Q): N 120.413 120.413 119.155 1.258 RESID 8 (Q): HA 3.825 3.825 4.186 -0.361 RESID 8 (Q): CA 58.775 58.775 58.747 0.028 RESID 8 (Q): CB 29.460 29.460 28.953 0.507 RESID 8 (Q): H 7.719 7.719 7.664 0.055 RESID 9 (I): N 119.362 119.362 120.548 -1.186 RESID 9 (I): HA 3.668 3.668 3.992 -0.324 RESID 9 (I): CA 66.235 66.235 64.800 1.435 RESID 9 (I): CB 37.821 37.821 37.870 -0.049 RESID 9 (I): H 8.267 8.267 8.663 -0.396 RESID 10 (A): N 121.321 121.321 122.994 -1.673 RESID 10 (A): HA 4.118 4.118 3.905 0.213 RESID 10 (A): CA 55.397 55.397 55.713 -0.316 RESID 10 (A): CB 17.796 17.796 17.868 -0.072 RESID 10 (A): H 8.023 8.023 8.367 -0.344 RESID 11 (E): N 119.865 119.865 118.764 1.101 RESID 11 (E): HA 4.141 4.141 3.949 0.192 RESID 11 (E): CA 59.411 59.411 59.189 0.222 RESID 11 (E): CB 29.208 29.208 29.493 -0.285 RESID 11 (E): H 7.761 7.761 7.592 0.169 RESID 12 (F): N 119.971 119.971 118.376 1.595 RESID 12 (F): HA 5.023 5.023 4.303 0.720 RESID 12 (F): CA 58.712 58.712 60.952 -2.240 RESID 12 (F): CB 37.517 37.517 38.697 -1.180 RESID 12 (F): H 8.479 8.479 7.462 1.017 RESID 13 (K): N 123.604 123.604 120.603 3.001 RESID 13 (K): HA 3.974 3.974 4.065 -0.091 RESID 13 (K): CA 59.956 59.956 60.532 -0.576 RESID 13 (K): CB 31.778 31.778 32.199 -0.421 RESID 13 (K): H 9.222 9.222 8.758 0.464 RESID 14 (E): N 120.976 120.976 118.494 2.482 RESID 14 (E): HA 4.113 4.113 4.107 0.006 RESID 14 (E): CA 59.562 59.562 59.220 0.342 RESID 14 (E): CB 29.415 29.415 29.591 -0.176 RESID 14 (E): H 7.924 7.924 7.857 0.067 RESID 15 (A): N 122.303 122.303 121.870 0.433 RESID 15 (A): HA 4.324 4.324 4.111 0.213 RESID 15 (A): CA 55.138 55.138 54.789 0.349 RESID 15 (A): CB 18.002 18.002 18.353 -0.351 RESID 15 (A): H 7.990 7.990 7.792 0.198 RESID 16 (F): N 119.011 119.011 119.638 -0.627 RESID 16 (F): HA 3.270 3.270 3.802 -0.532 RESID 16 (F): CA 61.988 61.988 60.281 1.707 RESID 16 (F): CB 39.906 39.906 39.478 0.428 RESID 16 (F): H 8.666 8.666 7.927 0.739 RESID 17 (S): N 113.988 113.988 115.484 -1.496 RESID 17 (S): HA 4.086 4.086 3.989 0.097 RESID 17 (S): CA 61.532 61.532 61.786 -0.254 RESID 17 (S): CB 62.921 62.921 63.360 -0.439 RESID 17 (S): H 8.202 8.202 8.210 -0.008 RESID 18 (L): N 120.913 120.913 120.968 -0.055 RESID 18 (L): HA 3.950 3.950 3.964 -0.014 RESID 18 (L): CA 57.487 57.487 57.160 0.327 RESID 18 (L): CB 41.523 41.523 41.699 -0.176 RESID 18 (L): H 7.280 7.280 7.383 -0.103 RESID 19 (F): N 113.613 113.613 114.584 -0.971 RESID 19 (F): HA 4.032 4.032 4.206 -0.174 RESID 19 (F): CA 59.406 59.406 59.367 0.039 RESID 19 (F): CB 41.557 41.557 39.130 2.427 RESID 19 (F): H 7.070 7.070 7.127 -0.057 RESID 20 (D): N 117.393 117.393 118.966 -1.573 RESID 20 (D): HA 4.593 4.593 4.459 0.134 RESID 20 (D): CA 52.468 52.468 54.158 -1.690 RESID 20 (D): CB 39.296 39.296 40.182 -0.886 RESID 20 (D): H 7.790 7.790 7.657 0.133 RESID 21 (K): N 124.292 124.292 124.306 -0.014 RESID 21 (K): HA 3.978 3.978 3.988 -0.010 RESID 21 (K): CA 58.320 58.320 58.425 -0.105 RESID 21 (K): CB 32.673 32.673 32.782 -0.109 RESID 21 (K): H 7.707 7.707 8.040 -0.333 RESID 22 (D): N 114.139 114.139 115.081 -0.942 RESID 22 (D): HA 4.580 4.580 4.496 0.084 RESID 22 (D): CA 52.791 52.791 53.799 -1.008 RESID 22 (D): CB 39.565 39.565 40.272 -0.707 RESID 22 (D): H 8.025 8.025 8.221 -0.196 RESID 23 (G): N 109.378 109.378 109.102 0.276 RESID 23 (G): CA 47.216 47.216 46.237 0.979 RESID 23 (G): H 7.661 7.661 7.652 0.009 RESID 24 (D): N 121.022 121.022 119.674 1.348 RESID 24 (D): HA 4.515 4.515 4.536 -0.021 RESID 24 (D): CA 53.678 53.678 53.564 0.114 RESID 24 (D): CB 40.503 40.503 41.534 -1.031 RESID 24 (D): H 8.466 8.466 8.314 0.152 RESID 25 (G): N 112.810 112.810 109.110 3.700 RESID 25 (G): CA 45.346 45.346 45.281 0.065 RESID 25 (G): H 10.507 10.507 8.926 1.581 RESID 26 (T): N 112.094 112.094 113.389 -1.295 RESID 26 (T): HA 5.431 5.431 5.178 0.253 RESID 26 (T): CA 59.576 59.576 60.298 -0.722 RESID 26 (T): CB 72.730 72.730 71.597 1.133 RESID 26 (T): H 8.191 8.191 8.363 -0.172 RESID 27 (I): N 126.447 126.447 126.847 -0.400 RESID 27 (I): HA 4.767 4.767 4.861 -0.094 RESID 27 (I): CA 61.130 61.130 60.300 0.830 RESID 27 (I): CB 39.988 39.988 38.517 1.471 RESID 27 (I): H 9.845 9.845 8.871 0.974 RESID 28 (T): N 116.315 116.315 118.412 -2.097 RESID 28 (T): HA 4.894 4.894 4.871 0.023 RESID 28 (T): CA 59.217 59.217 59.766 -0.549 RESID 28 (T): CB 72.480 72.480 71.684 0.796 RESID 28 (T): H 8.322 8.322 9.336 -1.014 RESID 29 (T): N 112.270 112.270 112.076 0.194 RESID 29 (T): HA 3.790 3.790 3.981 -0.191 RESID 29 (T): CA 66.207 66.207 66.585 -0.378 RESID 29 (T): CB 67.737 67.737 68.335 -0.598 RESID 29 (T): H 9.251 9.251 8.873 0.378 RESID 30 (K): N 121.127 121.127 122.555 -1.428 RESID 30 (K): HA 4.118 4.118 4.089 0.029 RESID 30 (K): CA 59.257 59.257 59.149 0.108 RESID 30 (K): CB 32.533 32.533 32.139 0.394 RESID 30 (K): H 7.569 7.569 7.565 0.004 RESID 31 (E): N 121.876 121.876 120.176 1.700 RESID 31 (E): HA 4.016 4.016 4.086 -0.070 RESID 31 (E): CA 59.457 59.457 59.304 0.152 RESID 31 (E): CB 29.551 29.551 29.652 -0.101 RESID 31 (E): H 7.715 7.715 7.631 0.084 RESID 32 (L): N 120.674 120.674 120.804 -0.130 RESID 32 (L): HA 4.194 4.194 4.225 -0.031 RESID 32 (L): CA 58.187 58.187 57.386 0.801 RESID 32 (L): CB 42.156 42.156 41.506 0.650 RESID 32 (L): H 8.592 8.592 8.498 0.094 RESID 33 (G): N 106.859 106.859 106.273 0.586 RESID 33 (G): CA 48.227 48.227 47.184 1.042 RESID 33 (G): H 8.861 8.861 8.510 0.351 RESID 34 (T): N 118.512 118.512 118.960 -0.448 RESID 34 (T): HA 3.935 3.935 3.950 -0.015 RESID 34 (T): CA 66.964 66.964 67.563 -0.599 RESID 34 (T): CB 68.610 68.610 68.762 -0.152 RESID 34 (T): H 7.965 7.965 7.975 -0.010 RESID 35 (V): N 122.456 122.456 121.046 1.410 RESID 35 (V): HA 3.571 3.571 3.695 -0.124 RESID 35 (V): CA 66.559 66.559 66.584 -0.025 RESID 35 (V): CB 31.531 31.531 31.398 0.133 RESID 35 (V): H 7.532 7.532 7.578 -0.046 RESID 36 (M): N 118.015 118.015 116.260 1.755 RESID 36 (M): HA 3.899 3.899 4.199 -0.300 RESID 36 (M): CA 60.156 60.156 57.961 2.195 RESID 36 (M): CB 31.731 31.731 31.195 0.536 RESID 36 (M): H 8.525 8.525 7.718 0.807 RESID 37 (R): N 119.604 119.604 120.556 -0.952 RESID 37 (R): HA 4.781 4.781 4.149 0.632 RESID 37 (R): CA 59.256 59.256 59.841 -0.585 RESID 37 (R): CB 29.613 29.613 29.848 -0.235 RESID 37 (R): H 8.579 8.579 7.966 0.613 RESID 38 (S): N 119.543 119.543 115.340 4.203 RESID 38 (S): HA 4.396 4.396 4.286 0.110 RESID 38 (S): CA 61.758 61.758 61.177 0.581 RESID 38 (S): CB 62.691 62.691 62.974 -0.283 RESID 38 (S): H 7.939 7.939 7.756 0.183 RESID 39 (L): N 120.454 120.454 119.607 0.847 RESID 39 (L): HA 4.441 4.441 4.390 0.051 RESID 39 (L): CA 54.616 54.616 55.349 -0.733 RESID 39 (L): CB 42.130 42.130 42.543 -0.413 RESID 39 (L): H 7.394 7.394 7.493 -0.099 RESID 40 (G): N 107.378 107.378 106.409 0.969 RESID 40 (G): CA 45.615 45.615 44.557 1.058 RESID 40 (G): H 7.897 7.897 7.834 0.063 RESID 41 (Q): N 118.330 118.330 119.665 -1.335 RESID 41 (Q): HA 4.501 4.501 4.451 0.050 RESID 41 (Q): CA 54.318 54.318 54.835 -0.517 RESID 41 (Q): CB 30.494 30.494 32.110 -1.616 RESID 41 (Q): H 7.883 7.883 8.235 -0.352 RESID 42 (N): N 116.488 116.488 122.860 -6.372 RESID 42 (N): HA 5.212 5.212 5.049 0.163 RESID 42 (N): CA 51.128 51.128 49.975 1.153 RESID 42 (N): CB 39.171 39.171 39.251 -0.080 RESID 42 (N): H 8.697 8.697 8.733 -0.036 RESID 43 (P): HA 4.784 4.784 4.886 -0.102 RESID 43 (P): CA 62.322 62.322 62.819 -0.497 RESID 43 (P): CB 32.278 32.278 33.043 -0.765 RESID 44 (T): N 112.452 112.452 112.622 -0.170 RESID 44 (T): HA 4.461 4.461 4.525 -0.064 RESID 44 (T): CA 60.411 60.411 59.818 0.593 RESID 44 (T): CB 71.068 71.068 71.306 -0.238 RESID 44 (T): H 8.678 8.678 8.304 0.374 RESID 45 (E): N 120.954 120.954 121.921 -0.967 RESID 45 (E): HA 4.010 4.010 4.054 -0.044 RESID 45 (E): CA 59.883 59.883 61.051 -1.168 RESID 45 (E): H 8.803 8.803 8.948 -0.145 RESID 46 (A): N 120.643 120.643 120.567 0.076 RESID 46 (A): HA 4.117 4.117 4.210 -0.093 RESID 46 (A): CA 55.013 55.013 54.690 0.323 RESID 46 (A): CB 18.173 18.173 18.172 0.001 RESID 46 (A): H 8.272 8.272 8.282 -0.010 RESID 47 (E): N 119.059 119.059 119.862 -0.803 RESID 47 (E): HA 4.035 4.035 4.057 -0.022 RESID 47 (E): CA 59.163 59.163 59.148 0.015 RESID 47 (E): CB 29.926 29.926 29.679 0.247 RESID 47 (E): H 7.686 7.686 7.568 0.118 RESID 48 (L): N 119.848 119.848 119.951 -0.103 RESID 48 (L): HA 4.025 4.025 3.962 0.063 RESID 48 (L): CA 57.841 57.841 57.823 0.018 RESID 48 (L): CB 42.430 42.430 41.846 0.584 RESID 48 (L): H 8.036 8.036 8.415 -0.379 RESID 49 (Q): N 118.226 118.226 118.417 -0.191 RESID 49 (Q): HA 3.803 3.803 3.926 -0.123 RESID 49 (Q): CA 58.561 58.561 58.574 -0.013 RESID 49 (Q): CB 28.242 28.242 27.688 0.554 RESID 49 (Q): H 8.323 8.323 8.160 0.163 RESID 50 (D): N 119.928 119.928 120.037 -0.109 RESID 50 (D): HA 4.398 4.398 4.401 -0.003 RESID 50 (D): CA 57.609 57.609 57.266 0.344 RESID 50 (D): CB 40.633 40.633 40.745 -0.112 RESID 50 (D): H 8.147 8.147 7.864 0.283 RESID 51 (M): N 117.796 117.796 116.392 1.404 RESID 51 (M): HA 4.050 4.050 4.627 -0.577 RESID 51 (M): CA 59.555 59.555 58.296 1.259 RESID 51 (M): CB 32.846 32.846 32.716 0.130 RESID 51 (M): H 7.814 7.814 7.454 0.360 RESID 52 (I): N 118.474 118.474 120.576 -2.102 RESID 52 (I): HA 3.599 3.599 3.529 0.070 RESID 52 (I): CA 64.106 64.106 65.163 -1.057 RESID 52 (I): CB 37.059 37.059 37.604 -0.545 RESID 52 (I): H 7.685 7.685 8.671 -0.986 RESID 53 (N): N 118.591 118.591 117.236 1.355 RESID 53 (N): HA 4.417 4.417 4.465 -0.048 RESID 53 (N): CA 55.905 55.905 55.632 0.273 RESID 53 (N): CB 37.991 37.991 38.135 -0.144 RESID 53 (N): H 8.786 8.786 8.241 0.545 RESID 54 (E): N 115.327 115.327 117.916 -2.589 RESID 54 (E): HA 4.048 4.048 4.053 -0.005 RESID 54 (E): CA 59.077 59.077 58.856 0.221 RESID 54 (E): CB 30.925 30.925 30.076 0.849 RESID 54 (E): H 7.368 7.368 7.548 -0.180 RESID 55 (V): N 111.285 111.285 110.992 0.293 RESID 55 (V): HA 4.227 4.227 3.952 0.275 RESID 55 (V): CA 60.832 60.832 62.721 -1.889 RESID 55 (V): CB 33.316 33.316 32.014 1.302 RESID 55 (V): H 7.133 7.133 7.189 -0.056 RESID 56 (D): N 121.291 121.291 121.614 -0.323 RESID 56 (D): HA 4.468 4.468 4.697 -0.229 RESID 56 (D): CA 53.700 53.700 54.318 -0.618 RESID 56 (D): CB 40.583 40.583 40.499 0.084 RESID 56 (D): H 7.567 7.567 7.560 0.007 RESID 57 (A): N 131.432 131.432 130.573 0.859 RESID 57 (A): HA 4.229 4.229 4.166 0.063 RESID 57 (A): CA 54.355 54.355 53.736 0.619 RESID 57 (A): CB 19.695 19.695 19.852 -0.157 RESID 57 (A): H 8.064 8.064 7.931 0.133 RESID 58 (D): N 114.063 114.063 116.641 -2.578 RESID 58 (D): HA 4.637 4.637 4.568 0.069 RESID 58 (D): CA 52.768 52.768 53.614 -0.846 RESID 58 (D): CB 39.848 39.848 40.663 -0.815 RESID 58 (D): H 8.211 8.211 8.516 -0.305 RESID 59 (G): N 108.646 108.646 109.199 -0.553 RESID 59 (G): CA 47.200 47.200 45.883 1.317 RESID 59 (G): H 7.584 7.584 7.920 -0.336 RESID 60 (N): N 118.886 118.886 118.630 0.256 RESID 60 (N): HA 4.620 4.620 4.763 -0.143 RESID 60 (N): CA 52.677 52.677 52.330 0.347 RESID 60 (N): CB 37.579 37.579 39.668 -2.089 RESID 60 (N): H 8.162 8.162 8.705 -0.543 RESID 61 (G): N 113.458 113.458 110.005 3.453 RESID 61 (G): CA 45.639 45.639 45.300 0.339 RESID 61 (G): H 10.568 10.568 9.075 1.493 RESID 62 (T): N 108.490 108.490 109.740 -1.250 RESID 62 (T): HA 4.800 4.800 5.012 -0.212 RESID 62 (T): CA 59.327 59.327 59.445 -0.118 RESID 62 (T): CB 72.409 72.409 72.451 -0.042 RESID 62 (T): H 7.643 7.643 8.315 -0.672 RESID 63 (I): N 123.350 123.350 122.230 1.120 RESID 63 (I): HA 5.214 5.214 4.738 0.476 RESID 63 (I): CA 59.051 59.051 60.637 -1.586 RESID 63 (I): CB 39.605 39.605 39.319 0.286 RESID 63 (I): H 8.544 8.544 8.461 0.083 RESID 64 (D): N 128.480 128.480 127.347 1.133 RESID 64 (D): HA 5.507 5.507 5.192 0.315 RESID 64 (D): CA 51.985 51.985 54.042 -2.058 RESID 64 (D): CB 42.203 42.203 42.553 -0.350 RESID 64 (D): H 8.902 8.902 7.925 0.977 RESID 65 (F): N 118.622 118.622 120.050 -1.428 RESID 65 (F): HA 3.979 3.979 2.912 1.067 RESID 65 (F): CA 63.085 63.085 61.188 1.897 RESID 65 (F): CB 35.902 35.902 36.506 -0.604 RESID 65 (F): H 8.967 8.967 8.501 0.466 RESID 66 (P): HA 3.888 3.888 3.610 0.278 RESID 66 (P): CA 66.850 66.850 64.830 2.020 RESID 66 (P): CB 30.800 30.800 30.654 0.146 RESID 67 (E): N 118.243 118.243 118.682 -0.439 RESID 67 (E): HA 3.965 3.965 3.925 0.040 RESID 67 (E): CA 59.045 59.045 59.847 -0.802 RESID 67 (E): CB 29.874 29.874 28.938 0.937 RESID 67 (E): H 8.420 8.420 8.254 0.166 RESID 68 (F): N 124.020 124.020 119.579 4.441 RESID 68 (F): HA 3.785 3.785 4.331 -0.546 RESID 68 (F): CA 61.487 61.487 60.883 0.604 RESID 68 (F): CB 40.782 40.782 39.620 1.162 RESID 68 (F): H 8.638 8.638 7.528 1.110 RESID 69 (L): N 120.062 120.062 120.364 -0.302 RESID 69 (L): HA 3.368 3.368 3.923 -0.555 RESID 69 (L): CA 57.854 57.854 57.685 0.169 RESID 69 (L): CB 41.385 41.385 41.513 -0.128 RESID 69 (L): H 8.972 8.972 7.379 1.593 RESID 70 (T): N 115.488 115.488 114.290 1.198 RESID 70 (T): HA 3.697 3.697 3.678 0.019 RESID 70 (T): CA 66.558 66.558 66.162 0.396 RESID 70 (T): CB 68.396 68.396 68.530 -0.134 RESID 70 (T): H 7.855 7.855 8.145 -0.290 RESID 71 (M): N 119.627 119.627 120.295 -0.668 RESID 71 (M): HA 3.757 3.757 3.981 -0.224 RESID 71 (M): CA 58.334 58.334 58.884 -0.550 RESID 71 (M): CB 30.736 30.736 32.312 -1.576 RESID 71 (M): H 7.155 7.155 7.292 -0.137 RESID 72 (M): N 116.046 116.046 116.655 -0.609 RESID 72 (M): HA 3.977 3.977 4.169 -0.192 RESID 72 (M): CA 55.138 55.138 57.796 -2.658 RESID 72 (M): CB 29.103 29.103 32.256 -3.153 RESID 72 (M): H 7.646 7.646 7.419 0.227 RESID 73 (A): N 120.685 120.685 121.416 -0.731 RESID 73 (A): HA 4.182 4.182 3.919 0.263 RESID 73 (A): CA 53.100 53.100 54.872 -1.772 RESID 73 (A): CB 19.292 19.292 17.868 1.424 RESID 73 (A): H 8.080 8.080 7.859 0.221 RESID 74 (R): N 118.501 118.501 118.634 -0.133 RESID 74 (R): HA 4.188 4.188 4.012 0.176 RESID 74 (R): CA 56.977 56.977 58.590 -1.613 RESID 74 (R): CB 30.517 30.517 30.049 0.468 RESID 74 (R): H 7.367 7.367 7.823 -0.456 RESID 76 (M): HA 4.413 4.413 4.189 0.224 RESID 76 (M): CA 55.804 55.804 57.297 -1.493 RESID 76 (M): CB 33.291 33.291 33.427 -0.136 RESID 77 (K): N 121.563 121.563 116.420 5.143 RESID 77 (K): HA 4.321 4.321 4.369 -0.048 RESID 77 (K): CA 56.418 56.418 56.629 -0.211 RESID 77 (K): CB 33.251 33.251 33.702 -0.451 RESID 77 (K): H 8.253 8.253 7.800 0.453 RESID 78 (D): N 121.953 121.953 121.234 0.719 RESID 78 (D): HA 4.618 4.618 4.684 -0.066 RESID 78 (D): CA 54.855 54.855 54.283 0.572 RESID 78 (D): CB 41.116 41.116 41.196 -0.080 RESID 78 (D): H 8.362 8.362 8.626 -0.264 RESID 79 (T): N 113.276 113.276 111.169 2.107 RESID 79 (T): HA 4.305 4.305 4.497 -0.192 RESID 79 (T): CA 62.124 62.124 61.085 1.039 RESID 79 (T): CB 69.634 69.634 71.091 -1.457 RESID 79 (T): H 8.014 8.014 7.655 0.359 RESID 80 (D): N 122.850 122.850 118.761 4.089 RESID 80 (D): HA 4.675 4.675 4.609 0.066 RESID 80 (D): CA 54.655 54.655 55.401 -0.746 RESID 80 (D): CB 41.424 41.424 40.813 0.611 RESID 80 (D): H 8.316 8.316 8.384 -0.068 RESID 81 (S): N 116.864 116.864 115.708 1.156 RESID 81 (S): HA 4.429 4.429 4.391 0.038 RESID 81 (S): CA 59.337 59.337 60.920 -1.583 RESID 81 (S): CB 63.672 63.672 63.143 0.529 RESID 81 (S): H 8.391 8.391 8.280 0.111 RESID 82 (E): N 122.561 122.561 121.462 1.099 RESID 82 (E): HA 4.073 4.073 4.169 -0.096 RESID 82 (E): CA 59.179 59.179 59.411 -0.232 RESID 82 (E): CB 29.512 29.512 29.185 0.327 RESID 82 (E): H 8.479 8.479 8.991 -0.512 RESID 83 (E): N 119.348 119.348 119.575 -0.227 RESID 83 (E): HA 4.044 4.044 4.121 -0.077 RESID 83 (E): CA 59.647 59.647 59.483 0.164 RESID 83 (E): CB 29.531 29.531 29.410 0.121 RESID 83 (E): H 8.279 8.279 8.460 -0.181 RESID 84 (E): N 118.810 118.810 120.143 -1.333 RESID 84 (E): HA 4.113 4.113 4.166 -0.053 RESID 84 (E): CA 59.477 59.477 58.825 0.652 RESID 84 (E): CB 29.669 29.669 29.501 0.168 RESID 84 (E): H 8.062 8.062 7.455 0.607 RESID 85 (I): N 122.019 122.019 120.262 1.757 RESID 85 (I): HA 3.918 3.918 3.922 -0.004 RESID 85 (I): CA 65.327 65.327 65.926 -0.599 RESID 85 (I): CB 37.428 37.428 37.852 -0.424 RESID 85 (I): H 8.008 8.008 8.752 -0.744 RESID 86 (R): N 121.851 121.851 119.129 2.722 RESID 86 (R): HA 4.166 4.166 4.076 0.090 RESID 86 (R): CA 60.026 60.026 59.916 0.110 RESID 86 (R): CB 29.967 29.967 29.903 0.064 RESID 86 (R): H 8.446 8.446 8.045 0.401 RESID 87 (E): N 118.621 118.621 119.420 -0.799 RESID 87 (E): HA 4.110 4.110 4.118 -0.008 RESID 87 (E): CA 59.107 59.107 59.018 0.089 RESID 87 (E): CB 29.426 29.426 29.762 -0.336 RESID 87 (E): H 8.149 8.149 7.710 0.439 RESID 88 (A): N 121.741 121.741 123.041 -1.300 RESID 88 (A): HA 4.025 4.025 3.621 0.404 RESID 88 (A): CA 54.986 54.986 55.329 -0.343 RESID 88 (A): CB 17.724 17.724 18.438 -0.714 RESID 88 (A): H 7.880 7.880 8.190 -0.310 RESID 89 (F): N 118.057 118.057 119.325 -1.268 RESID 89 (F): HA 3.149 3.149 3.767 -0.618 RESID 89 (F): CA 62.366 62.366 61.615 0.751 RESID 89 (F): CB 39.337 39.337 39.069 0.268 RESID 89 (F): H 8.463 8.463 8.711 -0.248 RESID 90 (R): N 115.723 115.723 118.831 -3.108 RESID 90 (R): HA 3.892 3.892 3.886 0.006 RESID 90 (R): CA 58.888 58.888 58.704 0.184 RESID 90 (R): CB 30.406 30.406 30.001 0.405 RESID 90 (R): H 7.775 7.775 7.453 0.322 RESID 91 (V): N 118.161 118.161 117.143 1.018 RESID 91 (V): HA 3.524 3.524 3.625 -0.101 RESID 91 (V): CA 65.596 65.596 65.472 0.123 RESID 91 (V): CB 31.544 31.544 31.191 0.353 RESID 91 (V): H 7.484 7.484 8.033 -0.549 RESID 92 (F): N 117.398 117.398 114.403 2.995 RESID 92 (F): HA 4.278 4.278 4.268 0.010 RESID 92 (F): CA 58.681 58.681 57.817 0.864 RESID 92 (F): CB 39.854 39.854 38.594 1.260 RESID 92 (F): H 7.544 7.544 7.447 0.097 RESID 93 (D): N 117.503 117.503 119.739 -2.236 RESID 93 (D): HA 4.541 4.541 4.565 -0.024 RESID 93 (D): CA 52.182 52.182 53.904 -1.722 RESID 93 (D): CB 38.427 38.427 39.998 -1.571 RESID 93 (D): H 7.963 7.963 7.562 0.401 RESID 94 (K): N 125.976 125.976 125.102 0.874 RESID 94 (K): HA 3.906 3.906 4.099 -0.193 RESID 94 (K): CA 59.062 59.062 57.704 1.358 RESID 94 (K): CB 33.033 33.033 32.514 0.519 RESID 94 (K): H 7.585 7.585 8.274 -0.689 RESID 95 (D): N 114.100 114.100 115.588 -1.488 RESID 95 (D): HA 4.554 4.554 4.473 0.081 RESID 95 (D): CA 53.066 53.066 53.746 -0.680 RESID 95 (D): CB 39.749 39.749 40.281 -0.532 RESID 95 (D): H 8.186 8.186 8.169 0.017 RESID 96 (G): N 109.383 109.383 108.175 1.208 RESID 96 (G): CA 47.148 47.148 46.094 1.054 RESID 96 (G): H 7.809 7.809 7.716 0.093 RESID 97 (N): N 119.744 119.744 119.324 0.420 RESID 97 (N): HA 4.646 4.646 4.642 0.004 RESID 97 (N): CA 52.655 52.655 52.765 -0.110 RESID 97 (N): CB 38.189 38.189 38.929 -0.741 RESID 97 (N): H 8.336 8.336 8.559 -0.223 RESID 98 (G): N 112.937 112.937 107.516 5.421 RESID 98 (G): CA 45.032 45.032 45.521 -0.489 RESID 98 (G): H 10.653 10.653 8.657 1.996 RESID 99 (Y): N 115.956 115.956 117.659 -1.703 RESID 99 (Y): HA 5.061 5.061 4.986 0.075 RESID 99 (Y): CA 56.189 56.189 57.624 -1.435 RESID 99 (Y): CB 43.044 43.044 42.592 0.452 RESID 99 (Y): H 7.630 7.630 8.385 -0.755 RESID 100 (I): N 127.360 127.360 122.938 4.422 RESID 100 (I): HA 4.784 4.784 4.434 0.350 RESID 100 (I): CA 61.019 61.019 60.404 0.615 RESID 100 (I): CB 38.985 38.985 40.184 -1.198 RESID 100 (I): H 10.174 10.174 8.898 1.276 RESID 101 (S): N 124.117 124.117 122.590 1.527 RESID 101 (S): HA 4.885 4.885 4.922 -0.037 RESID 101 (S): CA 55.722 55.722 56.087 -0.365 RESID 101 (S): CB 66.631 66.631 65.972 0.659 RESID 101 (S): H 8.977 8.977 8.453 0.524 RESID 102 (A): N 123.057 123.057 123.031 0.026 RESID 102 (A): HA 3.924 3.924 4.202 -0.278 RESID 102 (A): CA 55.954 55.954 55.104 0.850 RESID 102 (A): CB 17.891 17.891 18.418 -0.527 RESID 102 (A): H 9.261 9.261 8.915 0.346 RESID 103 (A): N 118.685 118.685 121.355 -2.670 RESID 103 (A): HA 4.024 4.024 3.983 0.041 RESID 103 (A): CA 55.219 55.219 54.807 0.412 RESID 103 (A): CB 18.315 18.315 18.283 0.032 RESID 103 (A): H 8.271 8.271 8.110 0.161 RESID 104 (E): N 119.737 119.737 118.438 1.299 RESID 104 (E): HA 4.037 4.037 4.075 -0.038 RESID 104 (E): CA 59.250 59.250 58.713 0.537 RESID 104 (E): CB 29.216 29.216 29.809 -0.594 RESID 104 (E): H 7.857 7.857 7.539 0.318 RESID 105 (L): N 122.037 122.037 121.112 0.925 RESID 105 (L): HA 4.036 4.036 3.910 0.126 RESID 105 (L): CA 58.052 58.052 57.705 0.347 RESID 105 (L): CB 42.114 42.114 41.877 0.237 RESID 105 (L): H 8.685 8.685 8.116 0.569 RESID 106 (R): N 118.484 118.484 118.033 0.451 RESID 106 (R): HA 3.708 3.708 3.793 -0.085 RESID 106 (R): CA 60.030 60.030 60.004 0.026 RESID 106 (R): CB 30.317 30.317 29.948 0.369 RESID 106 (R): H 8.682 8.682 8.154 0.528 RESID 107 (H): N 118.917 118.917 118.033 0.884 RESID 107 (H): HA 4.296 4.296 4.386 -0.090 RESID 107 (H): CA 59.842 59.842 59.517 0.325 RESID 107 (H): CB 30.576 30.576 29.743 0.833 RESID 107 (H): H 7.803 7.803 7.863 -0.060 RESID 108 (V): N 119.662 119.662 119.784 -0.122 RESID 108 (V): HA 3.458 3.458 3.688 -0.230 RESID 108 (V): CA 66.452 66.452 65.978 0.474 RESID 108 (V): CB 31.593 31.593 31.714 -0.121 RESID 108 (V): H 7.887 7.887 7.675 0.212 RESID 109 (M): N 115.981 115.981 118.382 -2.401 RESID 109 (M): HA 4.296 4.296 4.161 0.135 RESID 109 (M): CA 57.062 57.062 57.644 -0.582 RESID 109 (M): H 8.128 8.128 8.191 -0.063 RESID 110 (T): N 116.866 116.866 110.863 6.003 RESID 110 (T): HA 4.080 4.080 3.866 0.214 RESID 110 (T): CA 66.402 66.402 65.342 1.060 RESID 110 (T): CB 68.574 68.574 68.405 0.169 RESID 110 (T): H 8.302 8.302 8.440 -0.138 RESID 111 (N): N 122.811 122.811 118.351 4.460 RESID 111 (N): HA 4.445 4.445 4.525 -0.080 RESID 111 (N): CA 55.811 55.811 54.796 1.015 RESID 111 (N): CB 37.975 37.975 38.445 -0.470 RESID 111 (N): H 7.849 7.849 7.471 0.378 RESID 112 (L): N 118.869 118.869 119.815 -0.946 RESID 112 (L): HA 4.345 4.345 4.306 0.039 RESID 112 (L): CA 55.091 55.091 55.744 -0.653 RESID 112 (L): CB 42.080 42.080 42.770 -0.690 RESID 112 (L): H 7.666 7.666 7.642 0.024 RESID 113 (G): N 107.124 107.124 106.590 0.534 RESID 113 (G): CA 45.416 45.416 44.523 0.893 RESID 113 (G): H 7.818 7.818 7.594 0.224 RESID 114 (E): N 120.113 120.113 121.234 -1.121 RESID 114 (E): HA 4.427 4.427 4.495 -0.068 RESID 114 (E): CA 54.596 54.596 54.114 0.482 RESID 114 (E): CB 30.710 30.710 30.773 -0.063 RESID 114 (E): H 7.895 7.895 7.601 0.294 RESID 115 (K): N 124.920 124.920 125.286 -0.366 RESID 115 (K): HA 4.380 4.380 4.223 0.157 RESID 115 (K): CA 55.393 55.393 56.790 -1.397 RESID 115 (K): CB 32.045 32.045 32.194 -0.149 RESID 115 (K): H 8.583 8.583 8.499 0.084 RESID 116 (L): N 124.979 124.979 126.724 -1.745 RESID 116 (L): HA 4.767 4.767 4.626 0.141 RESID 116 (L): CA 54.081 54.081 53.795 0.286 RESID 116 (L): CB 44.532 44.532 45.019 -0.487 RESID 116 (L): H 8.082 8.082 8.346 -0.264 RESID 117 (T): N 114.448 114.448 112.814 1.634 RESID 117 (T): HA 4.452 4.452 4.460 -0.008 RESID 117 (T): CA 60.690 60.690 59.892 0.798 RESID 117 (T): CB 71.051 71.051 70.640 0.411 RESID 117 (T): H 9.172 9.172 8.158 1.014 RESID 118 (D): N 121.175 121.175 121.195 -0.020 RESID 118 (D): HA 4.213 4.213 4.307 -0.094 RESID 118 (D): CA 57.992 57.992 58.063 -0.071 RESID 118 (D): CB 39.670 39.670 40.424 -0.754 RESID 118 (D): H 8.889 8.889 8.795 0.094 RESID 119 (E): N 119.386 119.386 119.302 0.084 RESID 119 (E): HA 4.088 4.088 4.092 -0.004 RESID 119 (E): CA 60.013 60.013 58.811 1.202 RESID 119 (E): CB 29.172 29.172 29.427 -0.255 RESID 119 (E): H 8.665 8.665 8.272 0.393 RESID 120 (E): N 120.564 120.564 119.716 0.848 RESID 120 (E): HA 3.982 3.982 4.070 -0.088 RESID 120 (E): CA 59.252 59.252 59.171 0.081 RESID 120 (E): CB 30.760 30.760 29.319 1.441 RESID 120 (E): H 7.715 7.715 7.452 0.263 RESID 121 (V): N 120.955 120.955 118.787 2.168 RESID 121 (V): HA 3.456 3.456 3.695 -0.239 RESID 121 (V): CA 66.881 66.881 65.930 0.951 RESID 121 (V): CB 31.330 31.330 30.881 0.449 RESID 121 (V): H 8.050 8.050 7.951 0.099 RESID 122 (D): N 120.016 120.016 120.224 -0.208 RESID 122 (D): HA 4.363 4.363 4.166 0.197 RESID 122 (D): CA 57.714 57.714 58.439 -0.725 RESID 122 (D): CB 40.453 40.453 40.852 -0.399 RESID 122 (D): H 7.980 7.980 7.792 0.188 RESID 123 (E): N 119.913 119.913 117.947 1.966 RESID 123 (E): HA 4.045 4.045 4.064 -0.019 RESID 123 (E): CA 59.305 59.305 58.930 0.375 RESID 123 (E): CB 29.279 29.279 29.280 -0.001 RESID 123 (E): H 8.033 8.033 8.329 -0.296 RESID 124 (M): N 119.642 119.642 118.985 0.657 RESID 124 (M): HA 4.175 4.175 4.191 -0.016 RESID 124 (M): CA 60.420 60.420 59.218 1.202 RESID 124 (M): CB 33.408 33.408 32.847 0.561 RESID 124 (M): H 7.930 7.930 7.626 0.304 RESID 125 (I): N 119.663 119.663 119.176 0.487 RESID 125 (I): HA 3.709 3.709 3.687 0.022 RESID 125 (I): CA 64.339 64.339 64.361 -0.022 RESID 125 (I): CB 36.335 36.335 36.593 -0.258 RESID 125 (I): H 8.147 8.147 7.993 0.154 RESID 126 (R): N 118.998 118.998 118.792 0.206 RESID 126 (R): HA 4.072 4.072 3.951 0.121 RESID 126 (R): CA 59.828 59.828 59.424 0.404 RESID 126 (R): CB 30.331 30.331 30.238 0.093 RESID 126 (R): H 8.431 8.431 8.215 0.216 RESID 127 (E): N 116.058 116.058 118.422 -2.364 RESID 127 (E): HA 3.984 3.984 4.179 -0.195 RESID 127 (E): CA 58.805 58.805 58.413 0.392 RESID 127 (E): CB 29.806 29.806 29.713 0.093 RESID 127 (E): H 7.899 7.899 7.742 0.157 RESID 128 (A): N 117.702 117.702 118.956 -1.254 RESID 128 (A): HA 4.453 4.453 4.196 0.257 RESID 128 (A): CA 51.720 51.720 52.859 -1.139 RESID 128 (A): CB 22.386 22.386 19.509 2.877 RESID 128 (A): H 7.222 7.222 7.400 -0.178 RESID 129 (D): N 117.996 117.996 119.597 -1.601 RESID 129 (D): HA 4.497 4.497 4.743 -0.246 RESID 129 (D): CA 54.336 54.336 54.192 0.144 RESID 129 (D): CB 40.682 40.682 39.641 1.041 RESID 129 (D): H 7.947 7.947 8.009 -0.062 RESID 130 (I): N 128.199 128.199 124.329 3.870 RESID 130 (I): HA 3.908 3.908 3.864 0.044 RESID 130 (I): CA 63.433 63.433 63.598 -0.165 RESID 130 (I): CB 38.738 38.738 38.566 0.172 RESID 130 (I): H 8.399 8.399 8.182 0.217 RESID 131 (D): N 116.628 116.628 117.470 -0.842 RESID 131 (D): HA 4.513 4.513 4.503 0.010 RESID 131 (D): CA 53.828 53.828 53.833 -0.005 RESID 131 (D): CB 39.989 39.989 40.438 -0.449 RESID 131 (D): H 8.258 8.258 7.969 0.289 RESID 132 (G): N 108.616 108.616 108.526 0.090 RESID 132 (G): CA 47.527 47.527 46.025 1.502 RESID 132 (G): H 7.559 7.559 7.676 -0.117 RESID 133 (D): N 120.901 120.901 119.710 1.191 RESID 133 (D): HA 4.478 4.478 4.591 -0.113 RESID 133 (D): CA 53.653 53.653 53.575 0.078 RESID 133 (D): CB 40.271 40.271 41.383 -1.111 RESID 133 (D): H 8.340 8.340 8.726 -0.386 RESID 134 (G): N 112.918 112.918 108.877 4.041 RESID 134 (G): CA 45.868 45.868 44.961 0.907 RESID 134 (G): H 10.366 10.366 8.756 1.610 RESID 135 (Q): N 115.297 115.297 117.687 -2.390 RESID 135 (Q): HA 4.917 4.917 4.669 0.248 RESID 135 (Q): CA 53.227 53.227 54.713 -1.486 RESID 135 (Q): CB 32.342 32.342 33.185 -0.843 RESID 135 (Q): H 8.012 8.012 8.622 -0.610 RESID 136 (V): N 125.463 125.463 122.406 3.057 RESID 136 (V): HA 5.218 5.218 5.013 0.205 RESID 136 (V): CA 61.663 61.663 60.536 1.127 RESID 136 (V): CB 33.758 33.758 31.637 2.122 RESID 136 (V): H 9.133 9.133 8.641 0.492 RESID 137 (N): N 129.402 129.402 126.703 2.699 RESID 137 (N): HA 5.299 5.299 4.576 0.723 RESID 137 (N): CA 51.026 51.026 50.880 0.146 RESID 137 (N): CB 38.285 38.285 39.369 -1.084 RESID 137 (N): H 9.634 9.634 8.354 1.280 RESID 138 (Y): N 118.585 118.585 122.533 -3.948 RESID 138 (Y): HA 3.342 3.342 3.302 0.040 RESID 138 (Y): CA 62.517 62.517 63.414 -0.897 RESID 138 (Y): CB 37.696 37.696 38.269 -0.573 RESID 138 (Y): H 8.400 8.400 8.740 -0.340 RESID 139 (E): N 118.692 118.692 118.806 -0.114 RESID 139 (E): HA 3.618 3.618 3.779 -0.161 RESID 139 (E): CA 60.314 60.314 59.675 0.639 RESID 139 (E): CB 29.000 29.000 29.146 -0.146 RESID 139 (E): H 8.095 8.095 8.588 -0.493 RESID 140 (E): N 119.980 119.980 119.384 0.596 RESID 140 (E): HA 3.905 3.905 4.079 -0.174 RESID 140 (E): CA 58.532 58.532 58.987 -0.455 RESID 140 (E): CB 29.707 29.707 29.779 -0.072 RESID 140 (E): H 8.759 8.759 8.234 0.525 RESID 141 (F): N 123.408 123.408 121.545 1.863 RESID 141 (F): HA 3.731 3.731 4.122 -0.391 RESID 141 (F): CA 61.983 61.983 61.551 0.432 RESID 141 (F): CB 40.173 40.173 39.323 0.850 RESID 141 (F): H 8.639 8.639 8.710 -0.071 RESID 142 (V): N 119.839 119.839 118.573 1.266 RESID 142 (V): HA 3.044 3.044 3.383 -0.339 RESID 142 (V): CA 67.118 67.118 66.787 0.330 RESID 142 (V): CB 31.515 31.515 30.974 0.541 RESID 142 (V): H 8.781 8.781 8.449 0.332 RESID 143 (Q): N 118.240 118.240 118.751 -0.511 RESID 143 (Q): HA 3.802 3.802 3.935 -0.133 RESID 143 (Q): CA 58.817 58.817 58.691 0.126 RESID 143 (Q): CB 28.175 28.175 28.519 -0.344 RESID 143 (Q): H 7.491 7.491 7.392 0.099 RESID 144 (M): N 116.028 116.028 119.115 -3.087 RESID 144 (M): HA 4.145 4.145 4.085 0.060 RESID 144 (M): CA 55.939 55.939 57.800 -1.861 RESID 144 (M): CB 31.345 31.345 32.460 -1.115 RESID 144 (M): H 7.176 7.176 8.090 -0.914 RESID 145 (M): N 116.272 116.272 118.263 -1.991 RESID 145 (M): HA 4.301 4.301 4.137 0.164 RESID 145 (M): CA 55.416 55.416 57.955 -2.539 RESID 145 (M): CB 32.831 32.831 33.006 -0.175 RESID 145 (M): H 7.831 7.831 7.716 0.115 RESID 146 (T): N 110.389 110.389 113.202 -2.813 RESID 146 (T): HA 4.308 4.308 4.401 -0.093 RESID 146 (T): CA 61.942 61.942 61.328 0.614 RESID 146 (T): CB 70.244 70.244 68.804 1.440 RESID 146 (T): H 7.474 7.474 7.478 -0.004 RESID 147 (A): N 126.864 126.864 124.781 2.083 RESID 147 (A): HA 4.208 4.208 4.164 0.044 RESID 147 (A): CA 52.998 52.998 53.201 -0.203 RESID 147 (A): CB 19.116 19.116 19.587 -0.471 RESID 147 (A): H 7.622 7.622 7.306 0.316 N HA C CA CB H RESID 3 (Q): 0.123 -0.198 ----- 0.332 -1.337 -0.068 RESID 4 (L): 1.543 -0.021 ----- 0.132 0.246 -0.251 RESID 5 (T): 0.379 -0.100 ----- 0.595 -0.198 0.516 RESID 6 (E): -0.470 -0.029 ----- -0.543 -0.468 0.121 RESID 7 (E): 0.760 -0.003 ----- 0.817 -0.430 0.790 RESID 8 (Q): 1.258 -0.361 ----- 0.028 0.507 0.055 RESID 9 (I): -1.186 -0.324 ----- 1.435 -0.049 -0.396 RESID 10 (A): -1.673 0.213 ----- -0.316 -0.072 -0.344 RESID 11 (E): 1.101 0.192 ----- 0.222 -0.285 0.169 RESID 12 (F): 1.595 0.720 ----- -2.240 -1.180 1.017 RESID 13 (K): 3.001 -0.091 ----- -0.576 -0.421 0.464 RESID 14 (E): 2.482 0.006 ----- 0.342 -0.176 0.067 RESID 15 (A): 0.433 0.213 ----- 0.349 -0.351 0.198 RESID 16 (F): -0.627 -0.532 ----- 1.707 0.428 0.739 RESID 17 (S): -1.496 0.097 ----- -0.254 -0.439 -0.008 RESID 18 (L): -0.055 -0.014 ----- 0.327 -0.176 -0.103 RESID 19 (F): -0.971 -0.174 ----- 0.039 2.427 -0.057 RESID 20 (D): -1.573 0.134 ----- -1.690 -0.886 0.133 RESID 21 (K): -0.014 -0.010 ----- -0.105 -0.109 -0.333 RESID 22 (D): -0.942 0.084 ----- -1.008 -0.707 -0.196 RESID 23 (G): 0.276 ----- ----- 0.979 ----- 0.009 RESID 24 (D): 1.348 -0.021 ----- 0.114 -1.031 0.152 RESID 25 (G): 3.700 ----- ----- 0.065 ----- 1.581 RESID 26 (T): -1.295 0.253 ----- -0.722 1.133 -0.172 RESID 27 (I): -0.400 -0.094 ----- 0.830 1.471 0.974 RESID 28 (T): -2.097 0.023 ----- -0.549 0.796 -1.014 RESID 29 (T): 0.194 -0.191 ----- -0.378 -0.598 0.378 RESID 30 (K): -1.428 0.029 ----- 0.108 0.394 0.004 RESID 31 (E): 1.700 -0.070 ----- 0.152 -0.101 0.084 RESID 32 (L): -0.130 -0.031 ----- 0.801 0.650 0.094 RESID 33 (G): 0.586 ----- ----- 1.042 ----- 0.351 RESID 34 (T): -0.448 -0.015 ----- -0.599 -0.152 -0.010 RESID 35 (V): 1.410 -0.124 ----- -0.025 0.133 -0.046 RESID 36 (M): 1.755 -0.300 ----- 2.195 0.536 0.807 RESID 37 (R): -0.952 0.632 ----- -0.585 -0.235 0.613 RESID 38 (S): 4.203 0.110 ----- 0.581 -0.283 0.183 RESID 39 (L): 0.847 0.051 ----- -0.733 -0.413 -0.099 RESID 40 (G): 0.969 ----- ----- 1.058 ----- 0.063 RESID 41 (Q): -1.335 0.050 ----- -0.517 -1.616 -0.352 RESID 42 (N): -6.372 0.163 ----- 1.153 -0.080 -0.036 RESID 43 (P): ----- -0.102 ----- -0.497 -0.765 ----- RESID 44 (T): -0.170 -0.064 ----- 0.593 -0.238 0.374 RESID 45 (E): -0.967 -0.044 ----- -1.168 ----- -0.145 RESID 46 (A): 0.076 -0.093 ----- 0.323 0.001 -0.010 RESID 47 (E): -0.803 -0.022 ----- 0.015 0.247 0.118 RESID 48 (L): -0.103 0.063 ----- 0.018 0.584 -0.379 RESID 49 (Q): -0.191 -0.123 ----- -0.013 0.554 0.163 RESID 50 (D): -0.109 -0.003 ----- 0.344 -0.112 0.283 RESID 51 (M): 1.404 -0.577 ----- 1.259 0.130 0.360 RESID 52 (I): -2.102 0.070 ----- -1.057 -0.545 -0.986 RESID 53 (N): 1.355 -0.048 ----- 0.273 -0.144 0.545 RESID 54 (E): -2.589 -0.005 ----- 0.221 0.849 -0.180 RESID 55 (V): 0.293 0.275 ----- -1.889 1.302 -0.056 RESID 56 (D): -0.323 -0.229 ----- -0.618 0.084 0.007 RESID 57 (A): 0.859 0.063 ----- 0.619 -0.157 0.133 RESID 58 (D): -2.578 0.069 ----- -0.846 -0.815 -0.305 RESID 59 (G): -0.553 ----- ----- 1.317 ----- -0.336 RESID 60 (N): 0.256 -0.143 ----- 0.347 -2.089 -0.543 RESID 61 (G): 3.453 ----- ----- 0.339 ----- 1.493 RESID 62 (T): -1.250 -0.212 ----- -0.118 -0.042 -0.672 RESID 63 (I): 1.120 0.476 ----- -1.586 0.286 0.083 RESID 64 (D): 1.133 0.315 ----- -2.058 -0.350 0.977 RESID 65 (F): -1.428 1.067 ----- 1.897 -0.604 0.466 RESID 66 (P): ----- 0.278 ----- 2.020 0.146 ----- RESID 67 (E): -0.439 0.040 ----- -0.802 0.937 0.166 RESID 68 (F): 4.441 -0.546 ----- 0.604 1.162 1.110 RESID 69 (L): -0.302 -0.555 ----- 0.169 -0.128 1.593 RESID 70 (T): 1.198 0.019 ----- 0.396 -0.134 -0.290 RESID 71 (M): -0.668 -0.224 ----- -0.550 -1.576 -0.137 RESID 72 (M): -0.609 -0.192 ----- -2.658 -3.153 0.227 RESID 73 (A): -0.731 0.263 ----- -1.772 1.424 0.221 RESID 74 (R): -0.133 0.176 ----- -1.613 0.468 -0.456 RESID 76 (M): ----- 0.224 ----- -1.493 -0.136 ----- RESID 77 (K): 5.143 -0.048 ----- -0.211 -0.451 0.453 RESID 78 (D): 0.719 -0.066 ----- 0.572 -0.080 -0.264 RESID 79 (T): 2.107 -0.192 ----- 1.039 -1.457 0.359 RESID 80 (D): 4.089 0.066 ----- -0.746 0.611 -0.068 RESID 81 (S): 1.156 0.038 ----- -1.583 0.529 0.111 RESID 82 (E): 1.099 -0.096 ----- -0.232 0.327 -0.512 RESID 83 (E): -0.227 -0.077 ----- 0.164 0.121 -0.181 RESID 84 (E): -1.333 -0.053 ----- 0.652 0.168 0.607 RESID 85 (I): 1.757 -0.004 ----- -0.599 -0.424 -0.744 RESID 86 (R): 2.722 0.090 ----- 0.110 0.064 0.401 RESID 87 (E): -0.799 -0.008 ----- 0.089 -0.336 0.439 RESID 88 (A): -1.300 0.404 ----- -0.343 -0.714 -0.310 RESID 89 (F): -1.268 -0.618 ----- 0.751 0.268 -0.248 RESID 90 (R): -3.108 0.006 ----- 0.184 0.405 0.322 RESID 91 (V): 1.018 -0.101 ----- 0.123 0.353 -0.549 RESID 92 (F): 2.995 0.010 ----- 0.864 1.260 0.097 RESID 93 (D): -2.236 -0.024 ----- -1.722 -1.571 0.401 RESID 94 (K): 0.874 -0.193 ----- 1.358 0.519 -0.689 RESID 95 (D): -1.488 0.081 ----- -0.680 -0.532 0.017 RESID 96 (G): 1.208 ----- ----- 1.054 ----- 0.093 RESID 97 (N): 0.420 0.004 ----- -0.110 -0.741 -0.223 RESID 98 (G): 5.421 ----- ----- -0.489 ----- 1.996 RESID 99 (Y): -1.703 0.075 ----- -1.435 0.452 -0.755 RESID 100 (I): 4.422 0.350 ----- 0.615 -1.198 1.276 RESID 101 (S): 1.527 -0.037 ----- -0.365 0.659 0.524 RESID 102 (A): 0.026 -0.278 ----- 0.850 -0.527 0.346 RESID 103 (A): -2.670 0.041 ----- 0.412 0.032 0.161 RESID 104 (E): 1.299 -0.038 ----- 0.537 -0.594 0.318 RESID 105 (L): 0.925 0.126 ----- 0.347 0.237 0.569 RESID 106 (R): 0.451 -0.085 ----- 0.026 0.369 0.528 RESID 107 (H): 0.884 -0.090 ----- 0.325 0.833 -0.060 RESID 108 (V): -0.122 -0.230 ----- 0.474 -0.121 0.212 RESID 109 (M): -2.401 0.135 ----- -0.582 ----- -0.063 RESID 110 (T): 6.003 0.214 ----- 1.060 0.169 -0.138 RESID 111 (N): 4.460 -0.080 ----- 1.015 -0.470 0.378 RESID 112 (L): -0.946 0.039 ----- -0.653 -0.690 0.024 RESID 113 (G): 0.534 ----- ----- 0.893 ----- 0.224 RESID 114 (E): -1.121 -0.068 ----- 0.482 -0.063 0.294 RESID 115 (K): -0.366 0.157 ----- -1.397 -0.149 0.084 RESID 116 (L): -1.745 0.141 ----- 0.286 -0.487 -0.264 RESID 117 (T): 1.634 -0.008 ----- 0.798 0.411 1.014 RESID 118 (D): -0.020 -0.094 ----- -0.071 -0.754 0.094 RESID 119 (E): 0.084 -0.004 ----- 1.202 -0.255 0.393 RESID 120 (E): 0.848 -0.088 ----- 0.081 1.441 0.263 RESID 121 (V): 2.168 -0.239 ----- 0.951 0.449 0.099 RESID 122 (D): -0.208 0.197 ----- -0.725 -0.399 0.188 RESID 123 (E): 1.966 -0.019 ----- 0.375 -0.001 -0.296 RESID 124 (M): 0.657 -0.016 ----- 1.202 0.561 0.304 RESID 125 (I): 0.487 0.022 ----- -0.022 -0.258 0.154 RESID 126 (R): 0.206 0.121 ----- 0.404 0.093 0.216 RESID 127 (E): -2.364 -0.195 ----- 0.392 0.093 0.157 RESID 128 (A): -1.254 0.257 ----- -1.139 2.877 -0.178 RESID 129 (D): -1.601 -0.246 ----- 0.144 1.041 -0.062 RESID 130 (I): 3.870 0.044 ----- -0.165 0.172 0.217 RESID 131 (D): -0.842 0.010 ----- -0.005 -0.449 0.289 RESID 132 (G): 0.090 ----- ----- 1.502 ----- -0.117 RESID 133 (D): 1.191 -0.113 ----- 0.078 -1.111 -0.386 RESID 134 (G): 4.041 ----- ----- 0.907 ----- 1.610 RESID 135 (Q): -2.390 0.248 ----- -1.486 -0.843 -0.610 RESID 136 (V): 3.057 0.205 ----- 1.127 2.122 0.492 RESID 137 (N): 2.699 0.723 ----- 0.146 -1.084 1.280 RESID 138 (Y): -3.948 0.040 ----- -0.897 -0.573 -0.340 RESID 139 (E): -0.114 -0.161 ----- 0.639 -0.146 -0.493 RESID 140 (E): 0.596 -0.174 ----- -0.455 -0.072 0.525 RESID 141 (F): 1.863 -0.391 ----- 0.432 0.850 -0.071 RESID 142 (V): 1.266 -0.339 ----- 0.330 0.541 0.332 RESID 143 (Q): -0.511 -0.133 ----- 0.126 -0.344 0.099 RESID 144 (M): -3.087 0.060 ----- -1.861 -1.115 -0.914 RESID 145 (M): -1.991 0.164 ----- -2.539 -0.175 0.115 RESID 146 (T): -2.813 -0.093 ----- 0.614 1.440 -0.004 RESID 147 (A): 2.083 0.044 ----- -0.203 -0.471 0.316 DATA CS_STAT_INFO N RMS: 1.974 ppm Count: 141 Average Difference: -0.297 +/- 1.958 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 156 Average Difference: -0.017 +/- 0.245 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: 0.917 ppm Count: 145 Average Difference: -0.013 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 132 Average Difference: 0.038 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 141 Average Difference: -0.140 +/- 0.510 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.833 -0.193 RESID 2 (D): CA 54.613 54.613 54.081 0.532 RESID 2 (D): CB 41.351 41.351 41.127 0.224 RESID 3 (Q): N 120.300 120.300 118.437 1.863 RESID 3 (Q): HA 4.373 4.373 4.448 -0.075 RESID 3 (Q): CA 55.498 55.498 55.228 0.270 RESID 3 (Q): CB 29.778 29.778 30.048 -0.270 RESID 3 (Q): H 8.388 8.388 7.937 0.451 RESID 4 (L): N 123.525 123.525 123.627 -0.102 RESID 4 (L): HA 4.687 4.687 4.583 0.104 RESID 4 (L): CA 54.359 54.359 54.912 -0.553 RESID 4 (L): CB 43.653 43.653 42.454 1.199 RESID 4 (L): H 8.299 8.299 8.469 -0.170 RESID 5 (T): N 113.299 113.299 113.200 0.099 RESID 5 (T): HA 4.476 4.476 4.457 0.019 RESID 5 (T): CA 60.463 60.463 59.821 0.643 RESID 5 (T): CB 71.250 71.250 70.936 0.314 RESID 5 (T): H 8.651 8.651 7.931 0.720 RESID 6 (E): N 120.620 120.620 121.030 -0.410 RESID 6 (E): HA 3.975 3.975 4.000 -0.025 RESID 6 (E): CA 59.935 59.935 60.250 -0.315 RESID 6 (E): CB 29.199 29.199 29.584 -0.385 RESID 6 (E): H 9.014 9.014 8.943 0.071 RESID 7 (E): N 119.586 119.586 118.296 1.290 RESID 7 (E): HA 4.068 4.068 4.033 0.035 RESID 7 (E): CA 59.943 59.943 58.801 1.142 RESID 7 (E): CB 29.078 29.078 29.493 -0.415 RESID 7 (E): H 8.713 8.713 8.038 0.675 RESID 8 (Q): N 120.413 120.413 119.241 1.172 RESID 8 (Q): HA 3.825 3.825 4.039 -0.214 RESID 8 (Q): CA 58.775 58.775 58.623 0.152 RESID 8 (Q): CB 29.460 29.460 28.857 0.603 RESID 8 (Q): H 7.719 7.719 7.790 -0.071 RESID 9 (I): N 119.362 119.362 120.698 -1.336 RESID 9 (I): HA 3.668 3.668 4.012 -0.344 RESID 9 (I): CA 66.235 66.235 65.032 1.203 RESID 9 (I): CB 37.821 37.821 37.899 -0.078 RESID 9 (I): H 8.267 8.267 7.861 0.406 RESID 10 (A): N 121.321 121.321 121.838 -0.517 RESID 10 (A): HA 4.118 4.118 3.914 0.204 RESID 10 (A): CA 55.397 55.397 55.975 -0.578 RESID 10 (A): CB 17.796 17.796 18.038 -0.242 RESID 10 (A): H 8.023 8.023 8.331 -0.308 RESID 11 (E): N 119.865 119.865 118.569 1.296 RESID 11 (E): HA 4.141 4.141 4.079 0.062 RESID 11 (E): CA 59.411 59.411 58.894 0.517 RESID 11 (E): CB 29.208 29.208 29.182 0.026 RESID 11 (E): H 7.761 7.761 7.730 0.031 RESID 12 (F): N 119.971 119.971 119.044 0.927 RESID 12 (F): HA 5.023 5.023 4.342 0.681 RESID 12 (F): CA 58.712 58.712 60.825 -2.113 RESID 12 (F): CB 37.517 37.517 38.410 -0.893 RESID 12 (F): H 8.479 8.479 7.334 1.145 RESID 13 (K): N 123.604 123.604 119.576 4.028 RESID 13 (K): HA 3.974 3.974 4.049 -0.075 RESID 13 (K): CA 59.956 59.956 60.622 -0.666 RESID 13 (K): CB 31.778 31.778 32.417 -0.639 RESID 13 (K): H 9.222 9.222 8.853 0.369 RESID 14 (E): N 120.976 120.976 118.231 2.745 RESID 14 (E): HA 4.113 4.113 4.138 -0.025 RESID 14 (E): CA 59.562 59.562 59.153 0.409 RESID 14 (E): CB 29.415 29.415 29.199 0.216 RESID 14 (E): H 7.924 7.924 7.808 0.116 RESID 15 (A): N 122.303 122.303 122.182 0.121 RESID 15 (A): HA 4.324 4.324 4.181 0.143 RESID 15 (A): CA 55.138 55.138 54.865 0.273 RESID 15 (A): CB 18.002 18.002 18.260 -0.258 RESID 15 (A): H 7.990 7.990 7.760 0.230 RESID 16 (F): N 119.011 119.011 119.046 -0.035 RESID 16 (F): HA 3.270 3.270 3.485 -0.215 RESID 16 (F): CA 61.988 61.988 60.677 1.311 RESID 16 (F): CB 39.906 39.906 39.093 0.813 RESID 16 (F): H 8.666 8.666 7.907 0.759 RESID 17 (S): N 113.988 113.988 113.993 -0.005 RESID 17 (S): HA 4.086 4.086 4.003 0.083 RESID 17 (S): CA 61.532 61.532 61.091 0.441 RESID 17 (S): CB 62.921 62.921 63.217 -0.296 RESID 17 (S): H 8.202 8.202 7.939 0.263 RESID 18 (L): N 120.913 120.913 119.556 1.357 RESID 18 (L): HA 3.950 3.950 4.038 -0.088 RESID 18 (L): CA 57.487 57.487 57.041 0.446 RESID 18 (L): CB 41.523 41.523 41.919 -0.396 RESID 18 (L): H 7.280 7.280 7.153 0.127 RESID 19 (F): N 113.613 113.613 114.274 -0.661 RESID 19 (F): HA 4.032 4.032 4.230 -0.198 RESID 19 (F): CA 59.406 59.406 59.671 -0.265 RESID 19 (F): CB 41.557 41.557 39.342 2.215 RESID 19 (F): H 7.070 7.070 7.284 -0.214 RESID 20 (D): N 117.393 117.393 119.256 -1.863 RESID 20 (D): HA 4.593 4.593 4.734 -0.141 RESID 20 (D): CA 52.468 52.468 53.567 -1.099 RESID 20 (D): CB 39.296 39.296 40.159 -0.863 RESID 20 (D): H 7.790 7.790 7.547 0.243 RESID 21 (K): N 124.292 124.292 125.863 -1.571 RESID 21 (K): HA 3.978 3.978 4.019 -0.041 RESID 21 (K): CA 58.320 58.320 58.517 -0.197 RESID 21 (K): CB 32.673 32.673 32.874 -0.201 RESID 21 (K): H 7.707 7.707 8.112 -0.405 RESID 22 (D): N 114.139 114.139 115.595 -1.456 RESID 22 (D): HA 4.580 4.580 4.569 0.011 RESID 22 (D): CA 52.791 52.791 53.779 -0.988 RESID 22 (D): CB 39.565 39.565 40.644 -1.079 RESID 22 (D): H 8.025 8.025 7.970 0.055 RESID 23 (G): N 109.378 109.378 108.675 0.703 RESID 23 (G): CA 47.216 47.216 46.300 0.916 RESID 23 (G): H 7.661 7.661 7.695 -0.034 RESID 24 (D): N 121.022 121.022 119.399 1.623 RESID 24 (D): HA 4.515 4.515 4.523 -0.008 RESID 24 (D): CA 53.678 53.678 53.735 -0.057 RESID 24 (D): CB 40.503 40.503 41.583 -1.080 RESID 24 (D): H 8.466 8.466 8.413 0.053 RESID 25 (G): N 112.810 112.810 109.507 3.303 RESID 25 (G): CA 45.346 45.346 45.305 0.041 RESID 25 (G): H 10.507 10.507 9.129 1.378 RESID 26 (T): N 112.094 112.094 111.495 0.599 RESID 26 (T): HA 5.431 5.431 5.384 0.047 RESID 26 (T): CA 59.576 59.576 60.378 -0.802 RESID 26 (T): CB 72.730 72.730 72.057 0.673 RESID 26 (T): H 8.191 8.191 8.324 -0.133 RESID 27 (I): N 126.447 126.447 126.280 0.167 RESID 27 (I): HA 4.767 4.767 4.441 0.326 RESID 27 (I): CA 61.130 61.130 60.748 0.382 RESID 27 (I): CB 39.988 39.988 39.240 0.748 RESID 27 (I): H 9.845 9.845 8.831 1.014 RESID 28 (T): N 116.315 116.315 117.402 -1.087 RESID 28 (T): HA 4.894 4.894 4.941 -0.047 RESID 28 (T): CA 59.217 59.217 59.597 -0.380 RESID 28 (T): CB 72.480 72.480 71.738 0.742 RESID 28 (T): H 8.322 8.322 8.409 -0.087 RESID 29 (T): N 112.270 112.270 112.872 -0.602 RESID 29 (T): HA 3.790 3.790 4.031 -0.241 RESID 29 (T): CA 66.207 66.207 65.987 0.220 RESID 29 (T): CB 67.737 67.737 68.320 -0.583 RESID 29 (T): H 9.251 9.251 8.838 0.413 RESID 30 (K): N 121.127 121.127 121.369 -0.242 RESID 30 (K): HA 4.118 4.118 4.129 -0.011 RESID 30 (K): CA 59.257 59.257 58.896 0.361 RESID 30 (K): CB 32.533 32.533 32.104 0.429 RESID 30 (K): H 7.569 7.569 7.573 -0.004 RESID 31 (E): N 121.876 121.876 120.054 1.822 RESID 31 (E): HA 4.016 4.016 4.091 -0.075 RESID 31 (E): CA 59.457 59.457 59.123 0.334 RESID 31 (E): CB 29.551 29.551 29.696 -0.145 RESID 31 (E): H 7.715 7.715 7.613 0.102 RESID 32 (L): N 120.674 120.674 120.965 -0.291 RESID 32 (L): HA 4.194 4.194 4.335 -0.141 RESID 32 (L): CA 58.187 58.187 57.690 0.497 RESID 32 (L): CB 42.156 42.156 41.544 0.612 RESID 32 (L): H 8.592 8.592 8.727 -0.135 RESID 33 (G): N 106.859 106.859 105.357 1.502 RESID 33 (G): CA 48.227 48.227 47.140 1.087 RESID 33 (G): H 8.861 8.861 8.178 0.683 RESID 34 (T): N 118.512 118.512 119.714 -1.202 RESID 34 (T): HA 3.935 3.935 3.971 -0.036 RESID 34 (T): CA 66.964 66.964 66.781 0.183 RESID 34 (T): CB 68.610 68.610 68.893 -0.283 RESID 34 (T): H 7.965 7.965 7.646 0.319 RESID 35 (V): N 122.456 122.456 121.708 0.748 RESID 35 (V): HA 3.571 3.571 3.474 0.097 RESID 35 (V): CA 66.559 66.559 67.018 -0.459 RESID 35 (V): CB 31.531 31.531 31.695 -0.164 RESID 35 (V): H 7.532 7.532 7.675 -0.143 RESID 36 (M): N 118.015 118.015 117.731 0.284 RESID 36 (M): HA 3.899 3.899 4.154 -0.255 RESID 36 (M): CA 60.156 60.156 58.864 1.292 RESID 36 (M): CB 31.731 31.731 32.527 -0.796 RESID 36 (M): H 8.525 8.525 7.735 0.790 RESID 37 (R): N 119.604 119.604 119.217 0.387 RESID 37 (R): HA 4.781 4.781 3.943 0.838 RESID 37 (R): CA 59.256 59.256 59.373 -0.117 RESID 37 (R): CB 29.613 29.613 30.142 -0.529 RESID 37 (R): H 8.579 8.579 7.755 0.824 RESID 38 (S): N 119.543 119.543 113.301 6.242 RESID 38 (S): HA 4.396 4.396 4.303 0.093 RESID 38 (S): CA 61.758 61.758 60.749 1.009 RESID 38 (S): CB 62.691 62.691 63.049 -0.358 RESID 38 (S): H 7.939 7.939 7.722 0.217 RESID 39 (L): N 120.454 120.454 120.825 -0.371 RESID 39 (L): HA 4.441 4.441 4.337 0.104 RESID 39 (L): CA 54.616 54.616 55.330 -0.714 RESID 39 (L): CB 42.130 42.130 42.511 -0.381 RESID 39 (L): H 7.394 7.394 7.470 -0.076 RESID 40 (G): N 107.378 107.378 106.161 1.217 RESID 40 (G): CA 45.615 45.615 44.577 1.038 RESID 40 (G): H 7.897 7.897 7.667 0.230 RESID 41 (Q): N 118.330 118.330 119.741 -1.411 RESID 41 (Q): HA 4.501 4.501 4.555 -0.054 RESID 41 (Q): CA 54.318 54.318 54.568 -0.250 RESID 41 (Q): CB 30.494 30.494 31.594 -1.100 RESID 41 (Q): H 7.883 7.883 7.758 0.125 RESID 42 (N): N 116.488 116.488 123.672 -7.184 RESID 42 (N): HA 5.212 5.212 5.036 0.176 RESID 42 (N): CA 51.128 51.128 49.549 1.579 RESID 42 (N): CB 39.171 39.171 38.596 0.575 RESID 42 (N): H 8.697 8.697 8.623 0.074 RESID 43 (P): HA 4.784 4.784 4.782 0.002 RESID 43 (P): CA 62.322 62.322 62.749 -0.427 RESID 43 (P): CB 32.278 32.278 32.687 -0.409 RESID 44 (T): N 112.452 112.452 110.730 1.722 RESID 44 (T): HA 4.461 4.461 4.527 -0.066 RESID 44 (T): CA 60.411 60.411 59.918 0.493 RESID 44 (T): CB 71.068 71.068 71.777 -0.709 RESID 44 (T): H 8.678 8.678 8.070 0.608 RESID 45 (E): N 120.954 120.954 123.594 -2.640 RESID 45 (E): HA 4.010 4.010 3.864 0.146 RESID 45 (E): CA 59.883 59.883 59.736 0.147 RESID 45 (E): H 8.803 8.803 8.993 -0.190 RESID 46 (A): N 120.643 120.643 121.667 -1.024 RESID 46 (A): HA 4.117 4.117 4.155 -0.038 RESID 46 (A): CA 55.013 55.013 54.376 0.638 RESID 46 (A): CB 18.173 18.173 17.906 0.267 RESID 46 (A): H 8.272 8.272 8.225 0.047 RESID 47 (E): N 119.059 119.059 120.385 -1.326 RESID 47 (E): HA 4.035 4.035 4.042 -0.007 RESID 47 (E): CA 59.163 59.163 59.142 0.021 RESID 47 (E): CB 29.926 29.926 29.747 0.179 RESID 47 (E): H 7.686 7.686 7.738 -0.052 RESID 48 (L): N 119.848 119.848 120.574 -0.726 RESID 48 (L): HA 4.025 4.025 3.988 0.037 RESID 48 (L): CA 57.841 57.841 58.252 -0.411 RESID 48 (L): CB 42.430 42.430 41.957 0.473 RESID 48 (L): H 8.036 8.036 8.700 -0.664 RESID 49 (Q): N 118.226 118.226 116.967 1.259 RESID 49 (Q): HA 3.803 3.803 4.022 -0.219 RESID 49 (Q): CA 58.561 58.561 58.048 0.513 RESID 49 (Q): CB 28.242 28.242 27.875 0.367 RESID 49 (Q): H 8.323 8.323 7.659 0.664 RESID 50 (D): N 119.928 119.928 121.657 -1.729 RESID 50 (D): HA 4.398 4.398 4.275 0.123 RESID 50 (D): CA 57.609 57.609 57.242 0.367 RESID 50 (D): CB 40.633 40.633 40.610 0.023 RESID 50 (D): H 8.147 8.147 7.909 0.238 RESID 51 (M): N 117.796 117.796 115.871 1.925 RESID 51 (M): HA 4.050 4.050 4.283 -0.233 RESID 51 (M): CA 59.555 59.555 58.734 0.821 RESID 51 (M): CB 32.846 32.846 32.559 0.287 RESID 51 (M): H 7.814 7.814 7.514 0.300 RESID 52 (I): N 118.474 118.474 121.366 -2.892 RESID 52 (I): HA 3.599 3.599 3.475 0.124 RESID 52 (I): CA 64.106 64.106 65.542 -1.436 RESID 52 (I): CB 37.059 37.059 37.616 -0.557 RESID 52 (I): H 7.685 7.685 7.494 0.191 RESID 53 (N): N 118.591 118.591 116.267 2.324 RESID 53 (N): HA 4.417 4.417 4.375 0.042 RESID 53 (N): CA 55.905 55.905 55.944 -0.039 RESID 53 (N): CB 37.991 37.991 38.350 -0.359 RESID 53 (N): H 8.786 8.786 8.384 0.402 RESID 54 (E): N 115.327 115.327 118.203 -2.876 RESID 54 (E): HA 4.048 4.048 4.052 -0.004 RESID 54 (E): CA 59.077 59.077 58.745 0.332 RESID 54 (E): CB 30.925 30.925 30.091 0.834 RESID 54 (E): H 7.368 7.368 7.458 -0.090 RESID 55 (V): N 111.285 111.285 110.961 0.324 RESID 55 (V): HA 4.227 4.227 3.946 0.281 RESID 55 (V): CA 60.832 60.832 62.991 -2.159 RESID 55 (V): CB 33.316 33.316 31.782 1.534 RESID 55 (V): H 7.133 7.133 7.284 -0.150 RESID 56 (D): N 121.291 121.291 121.595 -0.304 RESID 56 (D): HA 4.468 4.468 4.831 -0.363 RESID 56 (D): CA 53.700 53.700 54.288 -0.588 RESID 56 (D): CB 40.583 40.583 40.137 0.446 RESID 56 (D): H 7.567 7.567 7.742 -0.175 RESID 57 (A): N 131.432 131.432 130.029 1.403 RESID 57 (A): HA 4.229 4.229 4.186 0.043 RESID 57 (A): CA 54.355 54.355 53.727 0.628 RESID 57 (A): CB 19.695 19.695 19.953 -0.259 RESID 57 (A): H 8.064 8.064 8.690 -0.626 RESID 58 (D): N 114.063 114.063 116.385 -2.322 RESID 58 (D): HA 4.637 4.637 4.587 0.050 RESID 58 (D): CA 52.768 52.768 53.569 -0.801 RESID 58 (D): CB 39.848 39.848 40.738 -0.890 RESID 58 (D): H 8.211 8.211 8.113 0.098 RESID 59 (G): N 108.646 108.646 109.449 -0.803 RESID 59 (G): CA 47.200 47.200 45.928 1.272 RESID 59 (G): H 7.584 7.584 7.970 -0.386 RESID 60 (N): N 118.886 118.886 119.090 -0.204 RESID 60 (N): HA 4.620 4.620 4.744 -0.124 RESID 60 (N): CA 52.677 52.677 52.346 0.331 RESID 60 (N): CB 37.579 37.579 39.786 -2.207 RESID 60 (N): H 8.162 8.162 8.613 -0.451 RESID 61 (G): N 113.458 113.458 110.068 3.390 RESID 61 (G): CA 45.639 45.639 45.398 0.241 RESID 61 (G): H 10.568 10.568 9.282 1.286 RESID 62 (T): N 108.490 108.490 110.352 -1.862 RESID 62 (T): HA 4.800 4.800 5.068 -0.268 RESID 62 (T): CA 59.327 59.327 60.062 -0.735 RESID 62 (T): CB 72.409 72.409 72.286 0.123 RESID 62 (T): H 7.643 7.643 8.345 -0.702 RESID 63 (I): N 123.350 123.350 122.801 0.549 RESID 63 (I): HA 5.214 5.214 4.746 0.468 RESID 63 (I): CA 59.051 59.051 60.372 -1.321 RESID 63 (I): CB 39.605 39.605 38.828 0.777 RESID 63 (I): H 8.544 8.544 8.435 0.109 RESID 64 (D): N 128.480 128.480 128.675 -0.195 RESID 64 (D): HA 5.507 5.507 5.158 0.349 RESID 64 (D): CA 51.985 51.985 53.547 -1.562 RESID 64 (D): CB 42.203 42.203 41.478 0.725 RESID 64 (D): H 8.902 8.902 8.184 0.718 RESID 65 (F): N 118.622 118.622 120.375 -1.753 RESID 65 (F): HA 3.979 3.979 3.324 0.655 RESID 65 (F): CA 63.085 63.085 61.498 1.587 RESID 65 (F): CB 35.902 35.902 36.517 -0.615 RESID 65 (F): H 8.967 8.967 8.777 0.190 RESID 66 (P): HA 3.888 3.888 3.634 0.254 RESID 66 (P): CA 66.850 66.850 64.823 2.026 RESID 66 (P): CB 30.800 30.800 30.680 0.119 RESID 67 (E): N 118.243 118.243 118.659 -0.416 RESID 67 (E): HA 3.965 3.965 3.916 0.049 RESID 67 (E): CA 59.045 59.045 59.673 -0.628 RESID 67 (E): CB 29.874 29.874 28.907 0.967 RESID 67 (E): H 8.420 8.420 8.193 0.227 RESID 68 (F): N 124.020 124.020 119.406 4.614 RESID 68 (F): HA 3.785 3.785 4.299 -0.514 RESID 68 (F): CA 61.487 61.487 60.686 0.801 RESID 68 (F): CB 40.782 40.782 39.532 1.250 RESID 68 (F): H 8.638 8.638 7.470 1.168 RESID 69 (L): N 120.062 120.062 120.575 -0.513 RESID 69 (L): HA 3.368 3.368 3.973 -0.605 RESID 69 (L): CA 57.854 57.854 57.734 0.120 RESID 69 (L): CB 41.385 41.385 41.385 -0.000 RESID 69 (L): H 8.972 8.972 7.358 1.614 RESID 70 (T): N 115.488 115.488 114.304 1.184 RESID 70 (T): HA 3.697 3.697 3.757 -0.060 RESID 70 (T): CA 66.558 66.558 66.169 0.389 RESID 70 (T): CB 68.396 68.396 68.459 -0.063 RESID 70 (T): H 7.855 7.855 8.203 -0.348 RESID 71 (M): N 119.627 119.627 120.253 -0.626 RESID 71 (M): HA 3.757 3.757 4.027 -0.270 RESID 71 (M): CA 58.334 58.334 59.073 -0.739 RESID 71 (M): CB 30.736 30.736 32.130 -1.394 RESID 71 (M): H 7.155 7.155 7.272 -0.117 RESID 72 (M): N 116.046 116.046 116.974 -0.928 RESID 72 (M): HA 3.977 3.977 4.025 -0.048 RESID 72 (M): CA 55.138 55.138 58.322 -3.184 RESID 72 (M): CB 29.103 29.103 32.195 -3.092 RESID 72 (M): H 7.646 7.646 7.440 0.206 RESID 73 (A): N 120.685 120.685 119.455 1.230 RESID 73 (A): HA 4.182 4.182 3.993 0.189 RESID 73 (A): CA 53.100 53.100 54.257 -1.157 RESID 73 (A): CB 19.292 19.292 18.212 1.080 RESID 73 (A): H 8.080 8.080 7.596 0.484 RESID 74 (R): N 118.501 118.501 118.733 -0.232 RESID 74 (R): HA 4.188 4.188 4.031 0.157 RESID 74 (R): CA 56.977 56.977 58.366 -1.389 RESID 74 (R): CB 30.517 30.517 30.058 0.459 RESID 74 (R): H 7.367 7.367 7.953 -0.586 RESID 76 (M): HA 4.413 4.413 4.211 0.202 RESID 76 (M): CA 55.804 55.804 57.689 -1.885 RESID 76 (M): CB 33.291 33.291 33.207 0.084 RESID 77 (K): N 121.563 121.563 115.000 6.563 RESID 77 (K): HA 4.321 4.321 4.357 -0.036 RESID 77 (K): CA 56.418 56.418 55.735 0.683 RESID 77 (K): CB 33.251 33.251 34.377 -1.125 RESID 77 (K): H 8.253 8.253 7.623 0.630 RESID 78 (D): N 121.953 121.953 116.386 5.567 RESID 78 (D): HA 4.618 4.618 4.353 0.265 RESID 78 (D): CA 54.855 54.855 55.318 -0.463 RESID 78 (D): CB 41.116 41.116 40.504 0.612 RESID 78 (D): H 8.362 8.362 8.757 -0.395 RESID 79 (T): N 113.276 113.276 110.937 2.339 RESID 79 (T): HA 4.305 4.305 4.570 -0.265 RESID 79 (T): CA 62.124 62.124 62.961 -0.837 RESID 79 (T): CB 69.634 69.634 69.478 0.156 RESID 79 (T): H 8.014 8.014 8.029 -0.015 RESID 80 (D): N 122.850 122.850 120.181 2.669 RESID 80 (D): HA 4.675 4.675 4.792 -0.117 RESID 80 (D): CA 54.655 54.655 54.503 0.152 RESID 80 (D): CB 41.424 41.424 39.952 1.472 RESID 80 (D): H 8.316 8.316 8.202 0.114 RESID 81 (S): N 116.864 116.864 114.971 1.893 RESID 81 (S): HA 4.429 4.429 4.158 0.271 RESID 81 (S): CA 59.337 59.337 61.110 -1.773 RESID 81 (S): CB 63.672 63.672 62.916 0.756 RESID 81 (S): H 8.391 8.391 8.428 -0.037 RESID 82 (E): N 122.561 122.561 119.722 2.839 RESID 82 (E): HA 4.073 4.073 4.211 -0.138 RESID 82 (E): CA 59.179 59.179 57.746 1.433 RESID 82 (E): CB 29.512 29.512 28.963 0.549 RESID 82 (E): H 8.479 8.479 8.583 -0.104 RESID 83 (E): N 119.348 119.348 121.820 -2.472 RESID 83 (E): HA 4.044 4.044 4.089 -0.045 RESID 83 (E): CA 59.647 59.647 59.863 -0.216 RESID 83 (E): CB 29.531 29.531 29.252 0.279 RESID 83 (E): H 8.279 8.279 8.309 -0.030 RESID 84 (E): N 118.810 118.810 118.550 0.260 RESID 84 (E): HA 4.113 4.113 4.111 0.002 RESID 84 (E): CA 59.477 59.477 59.869 -0.392 RESID 84 (E): CB 29.669 29.669 29.506 0.163 RESID 84 (E): H 8.062 8.062 8.371 -0.309 RESID 85 (I): N 122.019 122.019 118.780 3.239 RESID 85 (I): HA 3.918 3.918 4.094 -0.176 RESID 85 (I): CA 65.327 65.327 65.465 -0.137 RESID 85 (I): CB 37.428 37.428 37.626 -0.198 RESID 85 (I): H 8.008 8.008 7.835 0.173 RESID 86 (R): N 121.851 121.851 119.874 1.977 RESID 86 (R): HA 4.166 4.166 4.257 -0.091 RESID 86 (R): CA 60.026 60.026 59.183 0.843 RESID 86 (R): CB 29.967 29.967 29.243 0.724 RESID 86 (R): H 8.446 8.446 8.151 0.295 RESID 87 (E): N 118.621 118.621 119.168 -0.547 RESID 87 (E): HA 4.110 4.110 3.986 0.124 RESID 87 (E): CA 59.107 59.107 59.482 -0.375 RESID 87 (E): CB 29.426 29.426 29.629 -0.203 RESID 87 (E): H 8.149 8.149 8.498 -0.349 RESID 88 (A): N 121.741 121.741 121.358 0.383 RESID 88 (A): HA 4.025 4.025 3.769 0.256 RESID 88 (A): CA 54.986 54.986 54.927 0.059 RESID 88 (A): CB 17.724 17.724 18.091 -0.367 RESID 88 (A): H 7.880 7.880 8.046 -0.166 RESID 89 (F): N 118.057 118.057 118.321 -0.264 RESID 89 (F): HA 3.149 3.149 3.860 -0.711 RESID 89 (F): CA 62.366 62.366 61.342 1.024 RESID 89 (F): CB 39.337 39.337 39.091 0.246 RESID 89 (F): H 8.463 8.463 7.411 1.052 RESID 90 (R): N 115.723 115.723 119.251 -3.528 RESID 90 (R): HA 3.892 3.892 3.987 -0.095 RESID 90 (R): CA 58.888 58.888 58.733 0.155 RESID 90 (R): CB 30.406 30.406 29.723 0.683 RESID 90 (R): H 7.775 7.775 7.470 0.305 RESID 91 (V): N 118.161 118.161 117.137 1.024 RESID 91 (V): HA 3.524 3.524 3.586 -0.062 RESID 91 (V): CA 65.596 65.596 65.205 0.391 RESID 91 (V): CB 31.544 31.544 30.788 0.756 RESID 91 (V): H 7.484 7.484 7.385 0.099 RESID 92 (F): N 117.398 117.398 114.460 2.938 RESID 92 (F): HA 4.278 4.278 4.355 -0.077 RESID 92 (F): CA 58.681 58.681 56.619 2.062 RESID 92 (F): CB 39.854 39.854 38.777 1.077 RESID 92 (F): H 7.544 7.544 6.987 0.557 RESID 93 (D): N 117.503 117.503 120.547 -3.044 RESID 93 (D): HA 4.541 4.541 4.791 -0.250 RESID 93 (D): CA 52.182 52.182 53.005 -0.824 RESID 93 (D): CB 38.427 38.427 39.564 -1.137 RESID 93 (D): H 7.963 7.963 7.761 0.202 RESID 94 (K): N 125.976 125.976 123.492 2.484 RESID 94 (K): HA 3.906 3.906 4.137 -0.231 RESID 94 (K): CA 59.062 59.062 57.860 1.202 RESID 94 (K): CB 33.033 33.033 32.760 0.273 RESID 94 (K): H 7.585 7.585 8.019 -0.434 RESID 95 (D): N 114.100 114.100 116.087 -1.987 RESID 95 (D): HA 4.554 4.554 4.533 0.021 RESID 95 (D): CA 53.066 53.066 53.989 -0.923 RESID 95 (D): CB 39.749 39.749 40.363 -0.614 RESID 95 (D): H 8.186 8.186 7.906 0.280 RESID 96 (G): N 109.383 109.383 107.447 1.936 RESID 96 (G): CA 47.148 47.148 46.120 1.028 RESID 96 (G): H 7.809 7.809 7.846 -0.037 RESID 97 (N): N 119.744 119.744 119.385 0.359 RESID 97 (N): HA 4.646 4.646 4.685 -0.039 RESID 97 (N): CA 52.655 52.655 52.880 -0.225 RESID 97 (N): CB 38.189 38.189 38.941 -0.752 RESID 97 (N): H 8.336 8.336 8.639 -0.303 RESID 98 (G): N 112.937 112.937 107.930 5.007 RESID 98 (G): CA 45.032 45.032 45.780 -0.748 RESID 98 (G): H 10.653 10.653 8.734 1.919 RESID 99 (Y): N 115.956 115.956 117.691 -1.735 RESID 99 (Y): HA 5.061 5.061 5.058 0.003 RESID 99 (Y): CA 56.189 56.189 57.649 -1.460 RESID 99 (Y): CB 43.044 43.044 42.399 0.645 RESID 99 (Y): H 7.630 7.630 8.559 -0.929 RESID 100 (I): N 127.360 127.360 124.349 3.011 RESID 100 (I): HA 4.784 4.784 4.595 0.189 RESID 100 (I): CA 61.019 61.019 60.447 0.572 RESID 100 (I): CB 38.985 38.985 39.395 -0.410 RESID 100 (I): H 10.174 10.174 8.894 1.280 RESID 101 (S): N 124.117 124.117 123.065 1.052 RESID 101 (S): HA 4.885 4.885 4.886 -0.001 RESID 101 (S): CA 55.722 55.722 56.090 -0.367 RESID 101 (S): CB 66.631 66.631 65.891 0.740 RESID 101 (S): H 8.977 8.977 8.520 0.457 RESID 102 (A): N 123.057 123.057 122.699 0.358 RESID 102 (A): HA 3.924 3.924 4.206 -0.282 RESID 102 (A): CA 55.954 55.954 54.563 1.391 RESID 102 (A): CB 17.891 17.891 18.460 -0.569 RESID 102 (A): H 9.261 9.261 8.897 0.364 RESID 103 (A): N 118.685 118.685 121.298 -2.613 RESID 103 (A): HA 4.024 4.024 4.021 0.003 RESID 103 (A): CA 55.219 55.219 54.694 0.525 RESID 103 (A): CB 18.315 18.315 18.521 -0.206 RESID 103 (A): H 8.271 8.271 7.657 0.614 RESID 104 (E): N 119.737 119.737 119.048 0.689 RESID 104 (E): HA 4.037 4.037 4.102 -0.065 RESID 104 (E): CA 59.250 59.250 59.033 0.217 RESID 104 (E): CB 29.216 29.216 29.745 -0.529 RESID 104 (E): H 7.857 7.857 7.565 0.292 RESID 105 (L): N 122.037 122.037 120.173 1.864 RESID 105 (L): HA 4.036 4.036 3.875 0.161 RESID 105 (L): CA 58.052 58.052 57.699 0.353 RESID 105 (L): CB 42.114 42.114 41.842 0.272 RESID 105 (L): H 8.685 8.685 7.880 0.805 RESID 106 (R): N 118.484 118.484 118.241 0.243 RESID 106 (R): HA 3.708 3.708 3.895 -0.187 RESID 106 (R): CA 60.030 60.030 59.673 0.357 RESID 106 (R): CB 30.317 30.317 29.983 0.334 RESID 106 (R): H 8.682 8.682 7.539 1.143 RESID 107 (H): N 118.917 118.917 118.988 -0.071 RESID 107 (H): HA 4.296 4.296 4.332 -0.036 RESID 107 (H): CA 59.842 59.842 58.760 1.082 RESID 107 (H): CB 30.576 30.576 29.335 1.241 RESID 107 (H): H 7.803 7.803 7.614 0.189 RESID 108 (V): N 119.662 119.662 118.695 0.967 RESID 108 (V): HA 3.458 3.458 3.617 -0.159 RESID 108 (V): CA 66.452 66.452 66.444 0.008 RESID 108 (V): CB 31.593 31.593 31.348 0.245 RESID 108 (V): H 7.887 7.887 7.609 0.278 RESID 109 (M): N 115.981 115.981 117.998 -2.017 RESID 109 (M): HA 4.296 4.296 4.274 0.022 RESID 109 (M): CA 57.062 57.062 57.892 -0.830 RESID 109 (M): H 8.128 8.128 7.347 0.781 RESID 110 (T): N 116.866 116.866 114.134 2.732 RESID 110 (T): HA 4.080 4.080 3.964 0.116 RESID 110 (T): CA 66.402 66.402 66.401 0.001 RESID 110 (T): CB 68.574 68.574 68.596 -0.022 RESID 110 (T): H 8.302 8.302 8.364 -0.062 RESID 111 (N): N 122.811 122.811 118.639 4.172 RESID 111 (N): HA 4.445 4.445 4.612 -0.167 RESID 111 (N): CA 55.811 55.811 55.075 0.736 RESID 111 (N): CB 37.975 37.975 38.262 -0.287 RESID 111 (N): H 7.849 7.849 7.618 0.231 RESID 112 (L): N 118.869 118.869 118.770 0.099 RESID 112 (L): HA 4.345 4.345 4.268 0.077 RESID 112 (L): CA 55.091 55.091 56.229 -1.138 RESID 112 (L): CB 42.080 42.080 42.641 -0.561 RESID 112 (L): H 7.666 7.666 7.554 0.112 RESID 113 (G): N 107.124 107.124 106.034 1.090 RESID 113 (G): CA 45.416 45.416 44.500 0.916 RESID 113 (G): H 7.818 7.818 7.680 0.138 RESID 114 (E): N 120.113 120.113 121.068 -0.955 RESID 114 (E): HA 4.427 4.427 4.590 -0.163 RESID 114 (E): CA 54.596 54.596 55.019 -0.423 RESID 114 (E): CB 30.710 30.710 31.957 -1.247 RESID 114 (E): H 7.895 7.895 8.303 -0.408 RESID 115 (K): N 124.920 124.920 123.336 1.584 RESID 115 (K): HA 4.380 4.380 4.252 0.128 RESID 115 (K): CA 55.393 55.393 56.669 -1.276 RESID 115 (K): CB 32.045 32.045 32.380 -0.335 RESID 115 (K): H 8.583 8.583 8.416 0.167 RESID 116 (L): N 124.979 124.979 124.509 0.470 RESID 116 (L): HA 4.767 4.767 4.755 0.012 RESID 116 (L): CA 54.081 54.081 53.404 0.677 RESID 116 (L): CB 44.532 44.532 45.502 -0.970 RESID 116 (L): H 8.082 8.082 8.367 -0.285 RESID 117 (T): N 114.448 114.448 110.771 3.677 RESID 117 (T): HA 4.452 4.452 4.591 -0.139 RESID 117 (T): CA 60.690 60.690 59.937 0.753 RESID 117 (T): CB 71.051 71.051 71.671 -0.620 RESID 117 (T): H 9.172 9.172 8.048 1.124 RESID 118 (D): N 121.175 121.175 120.791 0.384 RESID 118 (D): HA 4.213 4.213 4.340 -0.127 RESID 118 (D): CA 57.992 57.992 58.742 -0.750 RESID 118 (D): CB 39.670 39.670 40.754 -1.084 RESID 118 (D): H 8.889 8.889 8.783 0.106 RESID 119 (E): N 119.386 119.386 118.898 0.488 RESID 119 (E): HA 4.088 4.088 4.074 0.014 RESID 119 (E): CA 60.013 60.013 58.713 1.300 RESID 119 (E): CB 29.172 29.172 29.783 -0.611 RESID 119 (E): H 8.665 8.665 8.013 0.652 RESID 120 (E): N 120.564 120.564 120.071 0.493 RESID 120 (E): HA 3.982 3.982 4.102 -0.120 RESID 120 (E): CA 59.252 59.252 59.052 0.200 RESID 120 (E): CB 30.760 30.760 29.540 1.220 RESID 120 (E): H 7.715 7.715 7.492 0.223 RESID 121 (V): N 120.955 120.955 119.778 1.177 RESID 121 (V): HA 3.456 3.456 3.624 -0.168 RESID 121 (V): CA 66.881 66.881 65.722 1.159 RESID 121 (V): CB 31.330 31.330 31.074 0.256 RESID 121 (V): H 8.050 8.050 8.399 -0.349 RESID 122 (D): N 120.016 120.016 119.741 0.275 RESID 122 (D): HA 4.363 4.363 4.227 0.136 RESID 122 (D): CA 57.714 57.714 57.807 -0.093 RESID 122 (D): CB 40.453 40.453 40.804 -0.351 RESID 122 (D): H 7.980 7.980 7.705 0.275 RESID 123 (E): N 119.913 119.913 118.755 1.158 RESID 123 (E): HA 4.045 4.045 4.021 0.024 RESID 123 (E): CA 59.305 59.305 59.104 0.201 RESID 123 (E): CB 29.279 29.279 29.597 -0.318 RESID 123 (E): H 8.033 8.033 7.850 0.183 RESID 124 (M): N 119.642 119.642 118.437 1.205 RESID 124 (M): HA 4.175 4.175 4.163 0.012 RESID 124 (M): CA 60.420 60.420 59.138 1.282 RESID 124 (M): CB 33.408 33.408 32.912 0.496 RESID 124 (M): H 7.930 7.930 7.748 0.182 RESID 125 (I): N 119.663 119.663 119.386 0.277 RESID 125 (I): HA 3.709 3.709 3.719 -0.010 RESID 125 (I): CA 64.339 64.339 64.175 0.164 RESID 125 (I): CB 36.335 36.335 36.502 -0.167 RESID 125 (I): H 8.147 8.147 8.056 0.091 RESID 126 (R): N 118.998 118.998 118.744 0.254 RESID 126 (R): HA 4.072 4.072 3.947 0.125 RESID 126 (R): CA 59.828 59.828 59.480 0.347 RESID 126 (R): CB 30.331 30.331 30.247 0.084 RESID 126 (R): H 8.431 8.431 8.303 0.128 RESID 127 (E): N 116.058 116.058 118.626 -2.568 RESID 127 (E): HA 3.984 3.984 4.178 -0.194 RESID 127 (E): CA 58.805 58.805 58.410 0.395 RESID 127 (E): CB 29.806 29.806 29.742 0.064 RESID 127 (E): H 7.899 7.899 7.689 0.210 RESID 128 (A): N 117.702 117.702 119.710 -2.008 RESID 128 (A): HA 4.453 4.453 4.133 0.320 RESID 128 (A): CA 51.720 51.720 53.505 -1.785 RESID 128 (A): CB 22.386 22.386 19.238 3.148 RESID 128 (A): H 7.222 7.222 7.521 -0.299 RESID 129 (D): N 117.996 117.996 119.445 -1.449 RESID 129 (D): HA 4.497 4.497 4.801 -0.304 RESID 129 (D): CA 54.336 54.336 54.041 0.295 RESID 129 (D): CB 40.682 40.682 39.653 1.029 RESID 129 (D): H 7.947 7.947 8.049 -0.102 RESID 130 (I): N 128.199 128.199 124.176 4.023 RESID 130 (I): HA 3.908 3.908 3.865 0.043 RESID 130 (I): CA 63.433 63.433 63.517 -0.084 RESID 130 (I): CB 38.738 38.738 38.557 0.181 RESID 130 (I): H 8.399 8.399 8.171 0.228 RESID 131 (D): N 116.628 116.628 117.562 -0.934 RESID 131 (D): HA 4.513 4.513 4.505 0.008 RESID 131 (D): CA 53.828 53.828 53.783 0.045 RESID 131 (D): CB 39.989 39.989 40.403 -0.414 RESID 131 (D): H 8.258 8.258 7.955 0.303 RESID 132 (G): N 108.616 108.616 108.521 0.095 RESID 132 (G): CA 47.527 47.527 46.059 1.468 RESID 132 (G): H 7.559 7.559 7.697 -0.138 RESID 133 (D): N 120.901 120.901 119.840 1.061 RESID 133 (D): HA 4.478 4.478 4.559 -0.081 RESID 133 (D): CA 53.653 53.653 53.625 0.028 RESID 133 (D): CB 40.271 40.271 41.361 -1.090 RESID 133 (D): H 8.340 8.340 8.718 -0.378 RESID 134 (G): N 112.918 112.918 108.868 4.050 RESID 134 (G): CA 45.868 45.868 44.953 0.915 RESID 134 (G): H 10.366 10.366 8.823 1.543 RESID 135 (Q): N 115.297 115.297 117.535 -2.238 RESID 135 (Q): HA 4.917 4.917 4.664 0.253 RESID 135 (Q): CA 53.227 53.227 54.713 -1.486 RESID 135 (Q): CB 32.342 32.342 33.244 -0.902 RESID 135 (Q): H 8.012 8.012 8.628 -0.616 RESID 136 (V): N 125.463 125.463 122.188 3.275 RESID 136 (V): HA 5.218 5.218 4.954 0.264 RESID 136 (V): CA 61.663 61.663 60.252 1.411 RESID 136 (V): CB 33.758 33.758 31.587 2.171 RESID 136 (V): H 9.133 9.133 8.642 0.491 RESID 137 (N): N 129.402 129.402 126.695 2.707 RESID 137 (N): HA 5.299 5.299 4.748 0.551 RESID 137 (N): CA 51.026 51.026 50.905 0.121 RESID 137 (N): CB 38.285 38.285 39.507 -1.222 RESID 137 (N): H 9.634 9.634 8.330 1.304 RESID 138 (Y): N 118.585 118.585 122.351 -3.766 RESID 138 (Y): HA 3.342 3.342 3.736 -0.394 RESID 138 (Y): CA 62.517 62.517 63.173 -0.656 RESID 138 (Y): CB 37.696 37.696 38.154 -0.458 RESID 138 (Y): H 8.400 8.400 8.734 -0.334 RESID 139 (E): N 118.692 118.692 118.782 -0.090 RESID 139 (E): HA 3.618 3.618 3.749 -0.131 RESID 139 (E): CA 60.314 60.314 59.459 0.855 RESID 139 (E): CB 29.000 29.000 28.914 0.086 RESID 139 (E): H 8.095 8.095 8.564 -0.469 RESID 140 (E): N 119.980 119.980 119.369 0.611 RESID 140 (E): HA 3.905 3.905 4.144 -0.239 RESID 140 (E): CA 58.532 58.532 58.915 -0.383 RESID 140 (E): CB 29.707 29.707 29.744 -0.037 RESID 140 (E): H 8.759 8.759 8.410 0.349 RESID 141 (F): N 123.408 123.408 121.673 1.735 RESID 141 (F): HA 3.731 3.731 4.263 -0.532 RESID 141 (F): CA 61.983 61.983 61.767 0.216 RESID 141 (F): CB 40.173 40.173 39.665 0.508 RESID 141 (F): H 8.639 8.639 8.476 0.163 RESID 142 (V): N 119.839 119.839 120.350 -0.511 RESID 142 (V): HA 3.044 3.044 3.388 -0.344 RESID 142 (V): CA 67.118 67.118 66.578 0.540 RESID 142 (V): CB 31.515 31.515 31.484 0.031 RESID 142 (V): H 8.781 8.781 8.696 0.085 RESID 143 (Q): N 118.240 118.240 118.369 -0.129 RESID 143 (Q): HA 3.802 3.802 3.877 -0.075 RESID 143 (Q): CA 58.817 58.817 58.845 -0.028 RESID 143 (Q): CB 28.175 28.175 28.741 -0.566 RESID 143 (Q): H 7.491 7.491 7.545 -0.054 RESID 144 (M): N 116.028 116.028 118.433 -2.405 RESID 144 (M): HA 4.145 4.145 4.096 0.049 RESID 144 (M): CA 55.939 55.939 57.691 -1.752 RESID 144 (M): CB 31.345 31.345 32.414 -1.069 RESID 144 (M): H 7.176 7.176 7.911 -0.735 RESID 145 (M): N 116.272 116.272 118.569 -2.297 RESID 145 (M): HA 4.301 4.301 4.079 0.222 RESID 145 (M): CA 55.416 55.416 58.102 -2.686 RESID 145 (M): CB 32.831 32.831 32.841 -0.010 RESID 145 (M): H 7.831 7.831 7.956 -0.125 RESID 146 (T): N 110.389 110.389 113.253 -2.864 RESID 146 (T): HA 4.308 4.308 4.372 -0.064 RESID 146 (T): CA 61.942 61.942 61.706 0.236 RESID 146 (T): CB 70.244 70.244 68.373 1.871 RESID 146 (T): H 7.474 7.474 7.625 -0.151 RESID 147 (A): N 126.864 126.864 124.745 2.119 RESID 147 (A): HA 4.208 4.208 4.138 0.070 RESID 147 (A): CA 52.998 52.998 52.838 0.160 RESID 147 (A): CB 19.116 19.116 19.500 -0.384 RESID 147 (A): H 7.622 7.622 7.378 0.244 N HA C CA CB H RESID 3 (Q): 1.863 -0.075 ----- 0.270 -0.270 0.451 RESID 4 (L): -0.102 0.104 ----- -0.553 1.199 -0.170 RESID 5 (T): 0.099 0.019 ----- 0.643 0.314 0.720 RESID 6 (E): -0.410 -0.025 ----- -0.315 -0.385 0.071 RESID 7 (E): 1.290 0.035 ----- 1.142 -0.415 0.675 RESID 8 (Q): 1.172 -0.214 ----- 0.152 0.603 -0.071 RESID 9 (I): -1.336 -0.344 ----- 1.203 -0.078 0.406 RESID 10 (A): -0.517 0.204 ----- -0.578 -0.242 -0.308 RESID 11 (E): 1.296 0.062 ----- 0.517 0.026 0.031 RESID 12 (F): 0.927 0.681 ----- -2.113 -0.893 1.145 RESID 13 (K): 4.028 -0.075 ----- -0.666 -0.639 0.369 RESID 14 (E): 2.745 -0.025 ----- 0.409 0.216 0.116 RESID 15 (A): 0.121 0.143 ----- 0.273 -0.258 0.230 RESID 16 (F): -0.035 -0.215 ----- 1.311 0.813 0.759 RESID 17 (S): -0.005 0.083 ----- 0.441 -0.296 0.263 RESID 18 (L): 1.357 -0.088 ----- 0.446 -0.396 0.127 RESID 19 (F): -0.661 -0.198 ----- -0.265 2.215 -0.214 RESID 20 (D): -1.863 -0.141 ----- -1.099 -0.863 0.243 RESID 21 (K): -1.571 -0.041 ----- -0.197 -0.201 -0.405 RESID 22 (D): -1.456 0.011 ----- -0.988 -1.079 0.055 RESID 23 (G): 0.703 ----- ----- 0.916 ----- -0.034 RESID 24 (D): 1.623 -0.008 ----- -0.057 -1.080 0.053 RESID 25 (G): 3.303 ----- ----- 0.041 ----- 1.378 RESID 26 (T): 0.599 0.047 ----- -0.802 0.673 -0.133 RESID 27 (I): 0.167 0.326 ----- 0.382 0.748 1.014 RESID 28 (T): -1.087 -0.047 ----- -0.380 0.742 -0.087 RESID 29 (T): -0.602 -0.241 ----- 0.220 -0.583 0.413 RESID 30 (K): -0.242 -0.011 ----- 0.361 0.429 -0.004 RESID 31 (E): 1.822 -0.075 ----- 0.334 -0.145 0.102 RESID 32 (L): -0.291 -0.141 ----- 0.497 0.612 -0.135 RESID 33 (G): 1.502 ----- ----- 1.087 ----- 0.683 RESID 34 (T): -1.202 -0.036 ----- 0.183 -0.283 0.319 RESID 35 (V): 0.748 0.097 ----- -0.459 -0.164 -0.143 RESID 36 (M): 0.284 -0.255 ----- 1.292 -0.796 0.790 RESID 37 (R): 0.387 0.838 ----- -0.117 -0.529 0.824 RESID 38 (S): 6.242 0.093 ----- 1.009 -0.358 0.217 RESID 39 (L): -0.371 0.104 ----- -0.714 -0.381 -0.076 RESID 40 (G): 1.217 ----- ----- 1.038 ----- 0.230 RESID 41 (Q): -1.411 -0.054 ----- -0.250 -1.100 0.125 RESID 42 (N): -7.184 0.176 ----- 1.579 0.575 0.074 RESID 43 (P): ----- 0.002 ----- -0.427 -0.409 ----- RESID 44 (T): 1.722 -0.066 ----- 0.493 -0.709 0.608 RESID 45 (E): -2.640 0.146 ----- 0.147 ----- -0.190 RESID 46 (A): -1.024 -0.038 ----- 0.638 0.267 0.047 RESID 47 (E): -1.326 -0.007 ----- 0.021 0.179 -0.052 RESID 48 (L): -0.726 0.037 ----- -0.411 0.473 -0.664 RESID 49 (Q): 1.259 -0.219 ----- 0.513 0.367 0.664 RESID 50 (D): -1.729 0.123 ----- 0.367 0.023 0.238 RESID 51 (M): 1.925 -0.233 ----- 0.821 0.287 0.300 RESID 52 (I): -2.892 0.124 ----- -1.436 -0.557 0.191 RESID 53 (N): 2.324 0.042 ----- -0.039 -0.359 0.402 RESID 54 (E): -2.876 -0.004 ----- 0.332 0.834 -0.090 RESID 55 (V): 0.324 0.281 ----- -2.159 1.534 -0.150 RESID 56 (D): -0.304 -0.363 ----- -0.588 0.446 -0.175 RESID 57 (A): 1.403 0.043 ----- 0.628 -0.259 -0.626 RESID 58 (D): -2.322 0.050 ----- -0.801 -0.890 0.098 RESID 59 (G): -0.803 ----- ----- 1.272 ----- -0.386 RESID 60 (N): -0.204 -0.124 ----- 0.331 -2.207 -0.451 RESID 61 (G): 3.390 ----- ----- 0.241 ----- 1.286 RESID 62 (T): -1.862 -0.268 ----- -0.735 0.123 -0.702 RESID 63 (I): 0.549 0.468 ----- -1.321 0.777 0.109 RESID 64 (D): -0.195 0.349 ----- -1.562 0.725 0.718 RESID 65 (F): -1.753 0.655 ----- 1.587 -0.615 0.190 RESID 66 (P): ----- 0.254 ----- 2.026 0.119 ----- RESID 67 (E): -0.416 0.049 ----- -0.628 0.967 0.227 RESID 68 (F): 4.614 -0.514 ----- 0.801 1.250 1.168 RESID 69 (L): -0.513 -0.605 ----- 0.120 -0.000 1.614 RESID 70 (T): 1.184 -0.060 ----- 0.389 -0.063 -0.348 RESID 71 (M): -0.626 -0.270 ----- -0.739 -1.394 -0.117 RESID 72 (M): -0.928 -0.048 ----- -3.184 -3.092 0.206 RESID 73 (A): 1.230 0.189 ----- -1.157 1.080 0.484 RESID 74 (R): -0.232 0.157 ----- -1.389 0.459 -0.586 RESID 76 (M): ----- 0.202 ----- -1.885 0.084 ----- RESID 77 (K): 6.563 -0.036 ----- 0.683 -1.125 0.630 RESID 78 (D): 5.567 0.265 ----- -0.463 0.612 -0.395 RESID 79 (T): 2.339 -0.265 ----- -0.837 0.156 -0.015 RESID 80 (D): 2.669 -0.117 ----- 0.152 1.472 0.114 RESID 81 (S): 1.893 0.271 ----- -1.773 0.756 -0.037 RESID 82 (E): 2.839 -0.138 ----- 1.433 0.549 -0.104 RESID 83 (E): -2.472 -0.045 ----- -0.216 0.279 -0.030 RESID 84 (E): 0.260 0.002 ----- -0.392 0.163 -0.309 RESID 85 (I): 3.239 -0.176 ----- -0.137 -0.198 0.173 RESID 86 (R): 1.977 -0.091 ----- 0.843 0.724 0.295 RESID 87 (E): -0.547 0.124 ----- -0.375 -0.203 -0.349 RESID 88 (A): 0.383 0.256 ----- 0.059 -0.367 -0.166 RESID 89 (F): -0.264 -0.711 ----- 1.024 0.246 1.052 RESID 90 (R): -3.528 -0.095 ----- 0.155 0.683 0.305 RESID 91 (V): 1.024 -0.062 ----- 0.391 0.756 0.099 RESID 92 (F): 2.938 -0.077 ----- 2.062 1.077 0.557 RESID 93 (D): -3.044 -0.250 ----- -0.824 -1.137 0.202 RESID 94 (K): 2.484 -0.231 ----- 1.202 0.273 -0.434 RESID 95 (D): -1.987 0.021 ----- -0.923 -0.614 0.280 RESID 96 (G): 1.936 ----- ----- 1.028 ----- -0.037 RESID 97 (N): 0.359 -0.039 ----- -0.225 -0.752 -0.303 RESID 98 (G): 5.007 ----- ----- -0.748 ----- 1.919 RESID 99 (Y): -1.735 0.003 ----- -1.460 0.645 -0.929 RESID 100 (I): 3.011 0.189 ----- 0.572 -0.410 1.280 RESID 101 (S): 1.052 -0.001 ----- -0.367 0.740 0.457 RESID 102 (A): 0.358 -0.282 ----- 1.391 -0.569 0.364 RESID 103 (A): -2.613 0.003 ----- 0.525 -0.206 0.614 RESID 104 (E): 0.689 -0.065 ----- 0.217 -0.529 0.292 RESID 105 (L): 1.864 0.161 ----- 0.353 0.272 0.805 RESID 106 (R): 0.243 -0.187 ----- 0.357 0.334 1.143 RESID 107 (H): -0.071 -0.036 ----- 1.082 1.241 0.189 RESID 108 (V): 0.967 -0.159 ----- 0.008 0.245 0.278 RESID 109 (M): -2.017 0.022 ----- -0.830 ----- 0.781 RESID 110 (T): 2.732 0.116 ----- 0.001 -0.022 -0.062 RESID 111 (N): 4.172 -0.167 ----- 0.736 -0.287 0.231 RESID 112 (L): 0.099 0.077 ----- -1.138 -0.561 0.112 RESID 113 (G): 1.090 ----- ----- 0.916 ----- 0.138 RESID 114 (E): -0.955 -0.163 ----- -0.423 -1.247 -0.408 RESID 115 (K): 1.584 0.128 ----- -1.276 -0.335 0.167 RESID 116 (L): 0.470 0.012 ----- 0.677 -0.970 -0.285 RESID 117 (T): 3.677 -0.139 ----- 0.753 -0.620 1.124 RESID 118 (D): 0.384 -0.127 ----- -0.750 -1.084 0.106 RESID 119 (E): 0.488 0.014 ----- 1.300 -0.611 0.652 RESID 120 (E): 0.493 -0.120 ----- 0.200 1.220 0.223 RESID 121 (V): 1.177 -0.168 ----- 1.159 0.256 -0.349 RESID 122 (D): 0.275 0.136 ----- -0.093 -0.351 0.275 RESID 123 (E): 1.158 0.024 ----- 0.201 -0.318 0.183 RESID 124 (M): 1.205 0.012 ----- 1.282 0.496 0.182 RESID 125 (I): 0.277 -0.010 ----- 0.164 -0.167 0.091 RESID 126 (R): 0.254 0.125 ----- 0.347 0.084 0.128 RESID 127 (E): -2.568 -0.194 ----- 0.395 0.064 0.210 RESID 128 (A): -2.008 0.320 ----- -1.785 3.148 -0.299 RESID 129 (D): -1.449 -0.304 ----- 0.295 1.029 -0.102 RESID 130 (I): 4.023 0.043 ----- -0.084 0.181 0.228 RESID 131 (D): -0.934 0.008 ----- 0.045 -0.414 0.303 RESID 132 (G): 0.095 ----- ----- 1.468 ----- -0.138 RESID 133 (D): 1.061 -0.081 ----- 0.028 -1.090 -0.378 RESID 134 (G): 4.050 ----- ----- 0.915 ----- 1.543 RESID 135 (Q): -2.238 0.253 ----- -1.486 -0.902 -0.616 RESID 136 (V): 3.275 0.264 ----- 1.411 2.171 0.491 RESID 137 (N): 2.707 0.551 ----- 0.121 -1.222 1.304 RESID 138 (Y): -3.766 -0.394 ----- -0.656 -0.458 -0.334 RESID 139 (E): -0.090 -0.131 ----- 0.855 0.086 -0.469 RESID 140 (E): 0.611 -0.239 ----- -0.383 -0.037 0.349 RESID 141 (F): 1.735 -0.532 ----- 0.216 0.508 0.163 RESID 142 (V): -0.511 -0.344 ----- 0.540 0.031 0.085 RESID 143 (Q): -0.129 -0.075 ----- -0.028 -0.566 -0.054 RESID 144 (M): -2.405 0.049 ----- -1.752 -1.069 -0.735 RESID 145 (M): -2.297 0.222 ----- -2.686 -0.010 -0.125 RESID 146 (T): -2.864 -0.064 ----- 0.236 1.871 -0.151 RESID 147 (A): 2.119 0.070 ----- 0.160 -0.384 0.244 DATA CS_STAT_INFO N RMS: 2.129 ppm Count: 141 Average Difference: -0.412 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 156 Average Difference: -0.006 +/- 0.238 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: 0.929 ppm Count: 145 Average Difference: -0.033 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 132 Average Difference: -0.007 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 141 Average Difference: -0.190 +/- 0.501 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.680 -0.040 RESID 2 (D): CA 54.613 54.613 54.251 0.362 RESID 2 (D): CB 41.351 41.351 42.153 -0.802 RESID 3 (Q): N 120.300 120.300 119.975 0.325 RESID 3 (Q): HA 4.373 4.373 4.405 -0.032 RESID 3 (Q): CA 55.498 55.498 56.418 -0.920 RESID 3 (Q): CB 29.778 29.778 29.433 0.345 RESID 3 (Q): H 8.388 8.388 8.519 -0.131 RESID 4 (L): N 123.525 123.525 120.725 2.800 RESID 4 (L): HA 4.687 4.687 4.680 0.007 RESID 4 (L): CA 54.359 54.359 54.048 0.311 RESID 4 (L): CB 43.653 43.653 43.416 0.237 RESID 4 (L): H 8.299 8.299 7.673 0.625 RESID 5 (T): N 113.299 113.299 112.589 0.710 RESID 5 (T): HA 4.476 4.476 4.646 -0.170 RESID 5 (T): CA 60.463 60.463 60.039 0.423 RESID 5 (T): CB 71.250 71.250 71.433 -0.183 RESID 5 (T): H 8.651 8.651 8.315 0.336 RESID 6 (E): N 120.620 120.620 121.154 -0.534 RESID 6 (E): HA 3.975 3.975 4.052 -0.077 RESID 6 (E): CA 59.935 59.935 59.780 0.155 RESID 6 (E): CB 29.199 29.199 29.668 -0.469 RESID 6 (E): H 9.014 9.014 8.863 0.151 RESID 7 (E): N 119.586 119.586 118.278 1.308 RESID 7 (E): HA 4.068 4.068 4.064 0.004 RESID 7 (E): CA 59.943 59.943 59.397 0.546 RESID 7 (E): CB 29.078 29.078 29.334 -0.257 RESID 7 (E): H 8.713 8.713 8.572 0.141 RESID 8 (Q): N 120.413 120.413 118.987 1.426 RESID 8 (Q): HA 3.825 3.825 4.156 -0.331 RESID 8 (Q): CA 58.775 58.775 58.508 0.267 RESID 8 (Q): CB 29.460 29.460 28.982 0.478 RESID 8 (Q): H 7.719 7.719 7.797 -0.078 RESID 9 (I): N 119.362 119.362 120.566 -1.204 RESID 9 (I): HA 3.668 3.668 4.024 -0.356 RESID 9 (I): CA 66.235 66.235 64.816 1.419 RESID 9 (I): CB 37.821 37.821 37.957 -0.136 RESID 9 (I): H 8.267 8.267 8.664 -0.397 RESID 10 (A): N 121.321 121.321 122.699 -1.378 RESID 10 (A): HA 4.118 4.118 4.000 0.118 RESID 10 (A): CA 55.397 55.397 55.732 -0.335 RESID 10 (A): CB 17.796 17.796 17.907 -0.111 RESID 10 (A): H 8.023 8.023 8.399 -0.376 RESID 11 (E): N 119.865 119.865 118.422 1.443 RESID 11 (E): HA 4.141 4.141 4.058 0.083 RESID 11 (E): CA 59.411 59.411 59.229 0.182 RESID 11 (E): CB 29.208 29.208 29.307 -0.099 RESID 11 (E): H 7.761 7.761 7.781 -0.020 RESID 12 (F): N 119.971 119.971 119.408 0.563 RESID 12 (F): HA 5.023 5.023 4.397 0.625 RESID 12 (F): CA 58.712 58.712 60.548 -1.836 RESID 12 (F): CB 37.517 37.517 39.184 -1.667 RESID 12 (F): H 8.479 8.479 7.439 1.040 RESID 13 (K): N 123.604 123.604 120.384 3.220 RESID 13 (K): HA 3.974 3.974 4.055 -0.081 RESID 13 (K): CA 59.956 59.956 60.245 -0.289 RESID 13 (K): CB 31.778 31.778 32.414 -0.636 RESID 13 (K): H 9.222 9.222 8.836 0.386 RESID 14 (E): N 120.976 120.976 118.632 2.344 RESID 14 (E): HA 4.113 4.113 4.103 0.010 RESID 14 (E): CA 59.562 59.562 59.058 0.504 RESID 14 (E): CB 29.415 29.415 29.255 0.160 RESID 14 (E): H 7.924 7.924 7.927 -0.003 RESID 15 (A): N 122.303 122.303 121.897 0.406 RESID 15 (A): HA 4.324 4.324 4.108 0.216 RESID 15 (A): CA 55.138 55.138 55.072 0.066 RESID 15 (A): CB 18.002 18.002 18.142 -0.140 RESID 15 (A): H 7.990 7.990 7.776 0.214 RESID 16 (F): N 119.011 119.011 119.455 -0.444 RESID 16 (F): HA 3.270 3.270 3.749 -0.479 RESID 16 (F): CA 61.988 61.988 61.093 0.895 RESID 16 (F): CB 39.906 39.906 39.045 0.861 RESID 16 (F): H 8.666 8.666 7.401 1.265 RESID 17 (S): N 113.988 113.988 114.057 -0.069 RESID 17 (S): HA 4.086 4.086 4.143 -0.057 RESID 17 (S): CA 61.532 61.532 61.353 0.179 RESID 17 (S): CB 62.921 62.921 62.995 -0.074 RESID 17 (S): H 8.202 8.202 7.899 0.303 RESID 18 (L): N 120.913 120.913 119.653 1.260 RESID 18 (L): HA 3.950 3.950 3.990 -0.040 RESID 18 (L): CA 57.487 57.487 57.079 0.408 RESID 18 (L): CB 41.523 41.523 41.803 -0.280 RESID 18 (L): H 7.280 7.280 7.115 0.165 RESID 19 (F): N 113.613 113.613 114.190 -0.577 RESID 19 (F): HA 4.032 4.032 4.225 -0.193 RESID 19 (F): CA 59.406 59.406 59.945 -0.539 RESID 19 (F): CB 41.557 41.557 39.172 2.385 RESID 19 (F): H 7.070 7.070 7.304 -0.234 RESID 20 (D): N 117.393 117.393 119.179 -1.786 RESID 20 (D): HA 4.593 4.593 4.560 0.033 RESID 20 (D): CA 52.468 52.468 53.590 -1.122 RESID 20 (D): CB 39.296 39.296 40.520 -1.224 RESID 20 (D): H 7.790 7.790 7.756 0.034 RESID 21 (K): N 124.292 124.292 124.383 -0.091 RESID 21 (K): HA 3.978 3.978 4.036 -0.058 RESID 21 (K): CA 58.320 58.320 58.157 0.163 RESID 21 (K): CB 32.673 32.673 32.838 -0.165 RESID 21 (K): H 7.707 7.707 8.130 -0.423 RESID 22 (D): N 114.139 114.139 115.081 -0.942 RESID 22 (D): HA 4.580 4.580 4.530 0.050 RESID 22 (D): CA 52.791 52.791 53.620 -0.829 RESID 22 (D): CB 39.565 39.565 40.358 -0.793 RESID 22 (D): H 8.025 8.025 8.298 -0.273 RESID 23 (G): N 109.378 109.378 108.956 0.422 RESID 23 (G): CA 47.216 47.216 46.285 0.931 RESID 23 (G): H 7.661 7.661 7.745 -0.084 RESID 24 (D): N 121.022 121.022 120.036 0.986 RESID 24 (D): HA 4.515 4.515 4.514 0.001 RESID 24 (D): CA 53.678 53.678 53.580 0.098 RESID 24 (D): CB 40.503 40.503 41.637 -1.134 RESID 24 (D): H 8.466 8.466 8.334 0.132 RESID 25 (G): N 112.810 112.810 109.409 3.401 RESID 25 (G): CA 45.346 45.346 45.314 0.032 RESID 25 (G): H 10.507 10.507 9.370 1.137 RESID 26 (T): N 112.094 112.094 113.485 -1.391 RESID 26 (T): HA 5.431 5.431 5.488 -0.057 RESID 26 (T): CA 59.576 59.576 60.252 -0.676 RESID 26 (T): CB 72.730 72.730 71.686 1.044 RESID 26 (T): H 8.191 8.191 8.404 -0.213 RESID 27 (I): N 126.447 126.447 127.043 -0.596 RESID 27 (I): HA 4.767 4.767 4.355 0.412 RESID 27 (I): CA 61.130 61.130 61.006 0.124 RESID 27 (I): CB 39.988 39.988 37.584 2.404 RESID 27 (I): H 9.845 9.845 8.980 0.865 RESID 28 (T): N 116.315 116.315 118.332 -2.017 RESID 28 (T): HA 4.894 4.894 4.933 -0.039 RESID 28 (T): CA 59.217 59.217 59.845 -0.628 RESID 28 (T): CB 72.480 72.480 71.482 0.998 RESID 28 (T): H 8.322 8.322 9.073 -0.751 RESID 29 (T): N 112.270 112.270 112.489 -0.219 RESID 29 (T): HA 3.790 3.790 3.955 -0.165 RESID 29 (T): CA 66.207 66.207 66.671 -0.464 RESID 29 (T): CB 67.737 67.737 68.619 -0.882 RESID 29 (T): H 9.251 9.251 8.958 0.293 RESID 30 (K): N 121.127 121.127 121.818 -0.691 RESID 30 (K): HA 4.118 4.118 4.170 -0.052 RESID 30 (K): CA 59.257 59.257 58.436 0.821 RESID 30 (K): CB 32.533 32.533 32.200 0.333 RESID 30 (K): H 7.569 7.569 7.801 -0.232 RESID 31 (E): N 121.876 121.876 120.483 1.393 RESID 31 (E): HA 4.016 4.016 4.027 -0.011 RESID 31 (E): CA 59.457 59.457 59.490 -0.033 RESID 31 (E): CB 29.551 29.551 29.638 -0.087 RESID 31 (E): H 7.715 7.715 7.850 -0.135 RESID 32 (L): N 120.674 120.674 120.667 0.007 RESID 32 (L): HA 4.194 4.194 4.238 -0.044 RESID 32 (L): CA 58.187 58.187 57.177 1.010 RESID 32 (L): CB 42.156 42.156 42.120 0.036 RESID 32 (L): H 8.592 8.592 8.456 0.136 RESID 33 (G): N 106.859 106.859 105.598 1.261 RESID 33 (G): CA 48.227 48.227 47.479 0.748 RESID 33 (G): H 8.861 8.861 7.970 0.891 RESID 34 (T): N 118.512 118.512 118.585 -0.073 RESID 34 (T): HA 3.935 3.935 3.894 0.041 RESID 34 (T): CA 66.964 66.964 67.079 -0.115 RESID 34 (T): CB 68.610 68.610 68.665 -0.055 RESID 34 (T): H 7.965 7.965 7.733 0.232 RESID 35 (V): N 122.456 122.456 120.870 1.586 RESID 35 (V): HA 3.571 3.571 3.565 0.006 RESID 35 (V): CA 66.559 66.559 66.555 0.004 RESID 35 (V): CB 31.531 31.531 31.365 0.166 RESID 35 (V): H 7.532 7.532 7.540 -0.008 RESID 36 (M): N 118.015 118.015 118.279 -0.264 RESID 36 (M): HA 3.899 3.899 4.082 -0.183 RESID 36 (M): CA 60.156 60.156 59.705 0.451 RESID 36 (M): CB 31.731 31.731 32.212 -0.481 RESID 36 (M): H 8.525 8.525 7.844 0.681 RESID 37 (R): N 119.604 119.604 119.243 0.361 RESID 37 (R): HA 4.781 4.781 3.938 0.843 RESID 37 (R): CA 59.256 59.256 59.825 -0.569 RESID 37 (R): CB 29.613 29.613 30.174 -0.561 RESID 37 (R): H 8.579 8.579 8.054 0.525 RESID 38 (S): N 119.543 119.543 114.348 5.195 RESID 38 (S): HA 4.396 4.396 4.288 0.108 RESID 38 (S): CA 61.758 61.758 61.061 0.697 RESID 38 (S): CB 62.691 62.691 62.801 -0.110 RESID 38 (S): H 7.939 7.939 7.761 0.178 RESID 39 (L): N 120.454 120.454 119.946 0.508 RESID 39 (L): HA 4.441 4.441 4.559 -0.118 RESID 39 (L): CA 54.616 54.616 54.830 -0.214 RESID 39 (L): CB 42.130 42.130 42.578 -0.448 RESID 39 (L): H 7.394 7.394 7.643 -0.249 RESID 40 (G): N 107.378 107.378 106.393 0.985 RESID 40 (G): CA 45.615 45.615 44.522 1.093 RESID 40 (G): H 7.897 7.897 7.653 0.244 RESID 41 (Q): N 118.330 118.330 120.716 -2.386 RESID 41 (Q): HA 4.501 4.501 4.485 0.016 RESID 41 (Q): CA 54.318 54.318 54.204 0.114 RESID 41 (Q): CB 30.494 30.494 29.780 0.714 RESID 41 (Q): H 7.883 7.883 8.054 -0.171 RESID 42 (N): N 116.488 116.488 123.793 -7.305 RESID 42 (N): HA 5.212 5.212 5.017 0.195 RESID 42 (N): CA 51.128 51.128 50.054 1.074 RESID 42 (N): CB 39.171 39.171 38.813 0.358 RESID 42 (N): H 8.697 8.697 8.521 0.176 RESID 43 (P): HA 4.784 4.784 4.578 0.206 RESID 43 (P): CA 62.322 62.322 62.805 -0.483 RESID 43 (P): CB 32.278 32.278 32.600 -0.322 RESID 44 (T): N 112.452 112.452 111.361 1.091 RESID 44 (T): HA 4.461 4.461 4.410 0.051 RESID 44 (T): CA 60.411 60.411 60.282 0.129 RESID 44 (T): CB 71.068 71.068 71.312 -0.244 RESID 44 (T): H 8.678 8.678 8.156 0.522 RESID 45 (E): N 120.954 120.954 124.362 -3.408 RESID 45 (E): HA 4.010 4.010 3.876 0.134 RESID 45 (E): CA 59.883 59.883 60.020 -0.137 RESID 45 (E): H 8.803 8.803 9.069 -0.266 RESID 46 (A): N 120.643 120.643 119.607 1.036 RESID 46 (A): HA 4.117 4.117 4.132 -0.015 RESID 46 (A): CA 55.013 55.013 54.605 0.408 RESID 46 (A): CB 18.173 18.173 18.210 -0.037 RESID 46 (A): H 8.272 8.272 8.267 0.005 RESID 47 (E): N 119.059 119.059 120.311 -1.252 RESID 47 (E): HA 4.035 4.035 4.060 -0.025 RESID 47 (E): CA 59.163 59.163 59.089 0.074 RESID 47 (E): CB 29.926 29.926 29.679 0.247 RESID 47 (E): H 7.686 7.686 7.679 0.007 RESID 48 (L): N 119.848 119.848 120.054 -0.206 RESID 48 (L): HA 4.025 4.025 3.970 0.055 RESID 48 (L): CA 57.841 57.841 58.176 -0.335 RESID 48 (L): CB 42.430 42.430 41.917 0.513 RESID 48 (L): H 8.036 8.036 8.618 -0.582 RESID 49 (Q): N 118.226 118.226 117.532 0.694 RESID 49 (Q): HA 3.803 3.803 4.007 -0.204 RESID 49 (Q): CA 58.561 58.561 58.893 -0.332 RESID 49 (Q): CB 28.242 28.242 28.295 -0.053 RESID 49 (Q): H 8.323 8.323 7.715 0.608 RESID 50 (D): N 119.928 119.928 121.610 -1.682 RESID 50 (D): HA 4.398 4.398 4.339 0.059 RESID 50 (D): CA 57.609 57.609 57.508 0.101 RESID 50 (D): CB 40.633 40.633 40.946 -0.313 RESID 50 (D): H 8.147 8.147 7.845 0.302 RESID 51 (M): N 117.796 117.796 116.942 0.854 RESID 51 (M): HA 4.050 4.050 4.174 -0.124 RESID 51 (M): CA 59.555 59.555 59.109 0.446 RESID 51 (M): CB 32.846 32.846 32.476 0.370 RESID 51 (M): H 7.814 7.814 7.867 -0.053 RESID 52 (I): N 118.474 118.474 120.586 -2.112 RESID 52 (I): HA 3.599 3.599 3.541 0.058 RESID 52 (I): CA 64.106 64.106 65.125 -1.019 RESID 52 (I): CB 37.059 37.059 37.555 -0.496 RESID 52 (I): H 7.685 7.685 7.720 -0.035 RESID 53 (N): N 118.591 118.591 117.243 1.348 RESID 53 (N): HA 4.417 4.417 4.405 0.012 RESID 53 (N): CA 55.905 55.905 55.698 0.207 RESID 53 (N): CB 37.991 37.991 38.052 -0.061 RESID 53 (N): H 8.786 8.786 8.247 0.539 RESID 54 (E): N 115.327 115.327 116.939 -1.612 RESID 54 (E): HA 4.048 4.048 4.118 -0.070 RESID 54 (E): CA 59.077 59.077 58.313 0.764 RESID 54 (E): CB 30.925 30.925 29.902 1.023 RESID 54 (E): H 7.368 7.368 7.663 -0.295 RESID 55 (V): N 111.285 111.285 111.739 -0.454 RESID 55 (V): HA 4.227 4.227 3.954 0.273 RESID 55 (V): CA 60.832 60.832 63.096 -2.264 RESID 55 (V): CB 33.316 33.316 31.869 1.447 RESID 55 (V): H 7.133 7.133 7.211 -0.078 RESID 56 (D): N 121.291 121.291 121.156 0.135 RESID 56 (D): HA 4.468 4.468 4.752 -0.284 RESID 56 (D): CA 53.700 53.700 54.014 -0.314 RESID 56 (D): CB 40.583 40.583 40.069 0.514 RESID 56 (D): H 7.567 7.567 7.662 -0.095 RESID 57 (A): N 131.432 131.432 129.773 1.659 RESID 57 (A): HA 4.229 4.229 4.189 0.040 RESID 57 (A): CA 54.355 54.355 53.716 0.639 RESID 57 (A): CB 19.695 19.695 19.952 -0.257 RESID 57 (A): H 8.064 8.064 8.742 -0.678 RESID 58 (D): N 114.063 114.063 116.576 -2.513 RESID 58 (D): HA 4.637 4.637 4.596 0.041 RESID 58 (D): CA 52.768 52.768 53.610 -0.842 RESID 58 (D): CB 39.848 39.848 40.930 -1.082 RESID 58 (D): H 8.211 8.211 8.361 -0.150 RESID 59 (G): N 108.646 108.646 109.457 -0.811 RESID 59 (G): CA 47.200 47.200 45.863 1.337 RESID 59 (G): H 7.584 7.584 7.943 -0.359 RESID 60 (N): N 118.886 118.886 118.995 -0.109 RESID 60 (N): HA 4.620 4.620 4.758 -0.138 RESID 60 (N): CA 52.677 52.677 52.376 0.301 RESID 60 (N): CB 37.579 37.579 39.757 -2.178 RESID 60 (N): H 8.162 8.162 8.762 -0.600 RESID 61 (G): N 113.458 113.458 110.235 3.223 RESID 61 (G): CA 45.639 45.639 45.325 0.314 RESID 61 (G): H 10.568 10.568 9.187 1.381 RESID 62 (T): N 108.490 108.490 109.582 -1.092 RESID 62 (T): HA 4.800 4.800 4.993 -0.193 RESID 62 (T): CA 59.327 59.327 59.470 -0.143 RESID 62 (T): CB 72.409 72.409 72.435 -0.026 RESID 62 (T): H 7.643 7.643 8.335 -0.692 RESID 63 (I): N 123.350 123.350 122.263 1.087 RESID 63 (I): HA 5.214 5.214 4.717 0.497 RESID 63 (I): CA 59.051 59.051 60.914 -1.863 RESID 63 (I): CB 39.605 39.605 38.688 0.917 RESID 63 (I): H 8.544 8.544 8.415 0.129 RESID 64 (D): N 128.480 128.480 127.964 0.516 RESID 64 (D): HA 5.507 5.507 5.020 0.487 RESID 64 (D): CA 51.985 51.985 53.489 -1.504 RESID 64 (D): CB 42.203 42.203 42.872 -0.669 RESID 64 (D): H 8.902 8.902 8.318 0.584 RESID 65 (F): N 118.622 118.622 120.150 -1.528 RESID 65 (F): HA 3.979 3.979 3.557 0.422 RESID 65 (F): CA 63.085 63.085 61.342 1.743 RESID 65 (F): CB 35.902 35.902 36.744 -0.842 RESID 65 (F): H 8.967 8.967 8.737 0.230 RESID 66 (P): HA 3.888 3.888 3.650 0.238 RESID 66 (P): CA 66.850 66.850 64.880 1.970 RESID 66 (P): CB 30.800 30.800 30.731 0.069 RESID 67 (E): N 118.243 118.243 118.809 -0.566 RESID 67 (E): HA 3.965 3.965 3.926 0.039 RESID 67 (E): CA 59.045 59.045 59.702 -0.657 RESID 67 (E): CB 29.874 29.874 28.909 0.965 RESID 67 (E): H 8.420 8.420 8.241 0.179 RESID 68 (F): N 124.020 124.020 119.554 4.466 RESID 68 (F): HA 3.785 3.785 4.339 -0.554 RESID 68 (F): CA 61.487 61.487 60.786 0.701 RESID 68 (F): CB 40.782 40.782 39.640 1.142 RESID 68 (F): H 8.638 8.638 7.647 0.991 RESID 69 (L): N 120.062 120.062 120.563 -0.501 RESID 69 (L): HA 3.368 3.368 3.902 -0.534 RESID 69 (L): CA 57.854 57.854 57.641 0.214 RESID 69 (L): CB 41.385 41.385 41.391 -0.006 RESID 69 (L): H 8.972 8.972 7.403 1.569 RESID 70 (T): N 115.488 115.488 114.109 1.379 RESID 70 (T): HA 3.697 3.697 3.753 -0.056 RESID 70 (T): CA 66.558 66.558 66.067 0.491 RESID 70 (T): CB 68.396 68.396 68.541 -0.145 RESID 70 (T): H 7.855 7.855 8.200 -0.345 RESID 71 (M): N 119.627 119.627 119.750 -0.123 RESID 71 (M): HA 3.757 3.757 4.075 -0.318 RESID 71 (M): CA 58.334 58.334 58.761 -0.427 RESID 71 (M): CB 30.736 30.736 32.255 -1.519 RESID 71 (M): H 7.155 7.155 7.291 -0.136 RESID 72 (M): N 116.046 116.046 117.573 -1.527 RESID 72 (M): HA 3.977 3.977 4.246 -0.269 RESID 72 (M): CA 55.138 55.138 57.401 -2.263 RESID 72 (M): CB 29.103 29.103 31.814 -2.711 RESID 72 (M): H 7.646 7.646 7.540 0.106 RESID 73 (A): N 120.685 120.685 121.462 -0.777 RESID 73 (A): HA 4.182 4.182 4.008 0.174 RESID 73 (A): CA 53.100 53.100 54.947 -1.847 RESID 73 (A): CB 19.292 19.292 17.992 1.300 RESID 73 (A): H 8.080 8.080 7.756 0.324 RESID 74 (R): N 118.501 118.501 118.682 -0.181 RESID 74 (R): HA 4.188 4.188 4.062 0.126 RESID 74 (R): CA 56.977 56.977 58.346 -1.369 RESID 74 (R): CB 30.517 30.517 29.930 0.588 RESID 74 (R): H 7.367 7.367 7.560 -0.193 RESID 76 (M): HA 4.413 4.413 4.261 0.152 RESID 76 (M): CA 55.804 55.804 57.688 -1.884 RESID 76 (M): CB 33.291 33.291 32.582 0.709 RESID 77 (K): N 121.563 121.563 119.085 2.478 RESID 77 (K): HA 4.321 4.321 4.132 0.189 RESID 77 (K): CA 56.418 56.418 57.486 -1.068 RESID 77 (K): CB 33.251 33.251 33.161 0.090 RESID 77 (K): H 8.253 8.253 7.902 0.351 RESID 78 (D): N 121.953 121.953 118.077 3.876 RESID 78 (D): HA 4.618 4.618 4.449 0.169 RESID 78 (D): CA 54.855 54.855 54.606 0.249 RESID 78 (D): CB 41.116 41.116 40.380 0.736 RESID 78 (D): H 8.362 8.362 8.184 0.178 RESID 79 (T): N 113.276 113.276 117.855 -4.579 RESID 79 (T): HA 4.305 4.305 4.567 -0.262 RESID 79 (T): CA 62.124 62.124 63.437 -1.313 RESID 79 (T): CB 69.634 69.634 68.025 1.609 RESID 79 (T): H 8.014 8.014 8.568 -0.554 RESID 80 (D): N 122.850 122.850 121.855 0.995 RESID 80 (D): HA 4.675 4.675 4.827 -0.152 RESID 80 (D): CA 54.655 54.655 55.565 -0.910 RESID 80 (D): CB 41.424 41.424 42.528 -1.104 RESID 80 (D): H 8.316 8.316 8.492 -0.176 RESID 81 (S): N 116.864 116.864 117.281 -0.417 RESID 81 (S): HA 4.429 4.429 4.177 0.252 RESID 81 (S): CA 59.337 59.337 62.408 -3.071 RESID 81 (S): CB 63.672 63.672 63.426 0.246 RESID 81 (S): H 8.391 8.391 7.861 0.530 RESID 82 (E): N 122.561 122.561 119.676 2.885 RESID 82 (E): HA 4.073 4.073 4.034 0.039 RESID 82 (E): CA 59.179 59.179 59.144 0.035 RESID 82 (E): CB 29.512 29.512 28.279 1.234 RESID 82 (E): H 8.479 8.479 8.656 -0.177 RESID 83 (E): N 119.348 119.348 119.902 -0.554 RESID 83 (E): HA 4.044 4.044 4.156 -0.112 RESID 83 (E): CA 59.647 59.647 59.002 0.645 RESID 83 (E): CB 29.531 29.531 29.631 -0.100 RESID 83 (E): H 8.279 8.279 7.720 0.559 RESID 84 (E): N 118.810 118.810 120.009 -1.199 RESID 84 (E): HA 4.113 4.113 4.168 -0.055 RESID 84 (E): CA 59.477 59.477 58.909 0.568 RESID 84 (E): CB 29.669 29.669 29.958 -0.289 RESID 84 (E): H 8.062 8.062 7.757 0.305 RESID 85 (I): N 122.019 122.019 120.973 1.046 RESID 85 (I): HA 3.918 3.918 4.011 -0.093 RESID 85 (I): CA 65.327 65.327 66.266 -0.938 RESID 85 (I): CB 37.428 37.428 38.054 -0.626 RESID 85 (I): H 8.008 8.008 8.925 -0.917 RESID 86 (R): N 121.851 121.851 119.258 2.593 RESID 86 (R): HA 4.166 4.166 4.004 0.162 RESID 86 (R): CA 60.026 60.026 59.740 0.286 RESID 86 (R): CB 29.967 29.967 29.949 0.018 RESID 86 (R): H 8.446 8.446 7.952 0.494 RESID 87 (E): N 118.621 118.621 119.216 -0.595 RESID 87 (E): HA 4.110 4.110 4.116 -0.006 RESID 87 (E): CA 59.107 59.107 59.017 0.090 RESID 87 (E): CB 29.426 29.426 29.655 -0.229 RESID 87 (E): H 8.149 8.149 7.541 0.608 RESID 88 (A): N 121.741 121.741 122.743 -1.002 RESID 88 (A): HA 4.025 4.025 3.701 0.324 RESID 88 (A): CA 54.986 54.986 54.779 0.207 RESID 88 (A): CB 17.724 17.724 18.248 -0.524 RESID 88 (A): H 7.880 7.880 8.480 -0.600 RESID 89 (F): N 118.057 118.057 119.261 -1.204 RESID 89 (F): HA 3.149 3.149 3.739 -0.590 RESID 89 (F): CA 62.366 62.366 62.075 0.291 RESID 89 (F): CB 39.337 39.337 39.034 0.303 RESID 89 (F): H 8.463 8.463 8.388 0.075 RESID 90 (R): N 115.723 115.723 118.506 -2.783 RESID 90 (R): HA 3.892 3.892 3.930 -0.038 RESID 90 (R): CA 58.888 58.888 59.118 -0.230 RESID 90 (R): CB 30.406 30.406 30.042 0.364 RESID 90 (R): H 7.775 7.775 7.439 0.336 RESID 91 (V): N 118.161 118.161 117.887 0.274 RESID 91 (V): HA 3.524 3.524 3.615 -0.091 RESID 91 (V): CA 65.596 65.596 65.394 0.202 RESID 91 (V): CB 31.544 31.544 31.710 -0.166 RESID 91 (V): H 7.484 7.484 7.161 0.323 RESID 92 (F): N 117.398 117.398 114.145 3.253 RESID 92 (F): HA 4.278 4.278 4.311 -0.033 RESID 92 (F): CA 58.681 58.681 57.205 1.476 RESID 92 (F): CB 39.854 39.854 38.669 1.185 RESID 92 (F): H 7.544 7.544 7.247 0.297 RESID 93 (D): N 117.503 117.503 120.127 -2.624 RESID 93 (D): HA 4.541 4.541 4.327 0.214 RESID 93 (D): CA 52.182 52.182 54.492 -2.310 RESID 93 (D): CB 38.427 38.427 40.015 -1.588 RESID 93 (D): H 7.963 7.963 7.748 0.215 RESID 94 (K): N 125.976 125.976 125.145 0.831 RESID 94 (K): HA 3.906 3.906 4.094 -0.188 RESID 94 (K): CA 59.062 59.062 57.805 1.257 RESID 94 (K): CB 33.033 33.033 32.493 0.540 RESID 94 (K): H 7.585 7.585 8.177 -0.592 RESID 95 (D): N 114.100 114.100 115.516 -1.416 RESID 95 (D): HA 4.554 4.554 4.499 0.055 RESID 95 (D): CA 53.066 53.066 53.723 -0.657 RESID 95 (D): CB 39.749 39.749 40.247 -0.498 RESID 95 (D): H 8.186 8.186 8.116 0.070 RESID 96 (G): N 109.383 109.383 107.986 1.397 RESID 96 (G): CA 47.148 47.148 46.182 0.966 RESID 96 (G): H 7.809 7.809 7.738 0.071 RESID 97 (N): N 119.744 119.744 119.458 0.286 RESID 97 (N): HA 4.646 4.646 4.664 -0.018 RESID 97 (N): CA 52.655 52.655 52.839 -0.184 RESID 97 (N): CB 38.189 38.189 38.943 -0.754 RESID 97 (N): H 8.336 8.336 8.437 -0.101 RESID 98 (G): N 112.937 112.937 107.638 5.299 RESID 98 (G): CA 45.032 45.032 45.560 -0.528 RESID 98 (G): H 10.653 10.653 8.685 1.968 RESID 99 (Y): N 115.956 115.956 118.353 -2.397 RESID 99 (Y): HA 5.061 5.061 5.016 0.045 RESID 99 (Y): CA 56.189 56.189 57.767 -1.578 RESID 99 (Y): CB 43.044 43.044 41.898 1.146 RESID 99 (Y): H 7.630 7.630 8.552 -0.922 RESID 100 (I): N 127.360 127.360 125.101 2.259 RESID 100 (I): HA 4.784 4.784 4.544 0.240 RESID 100 (I): CA 61.019 61.019 60.614 0.405 RESID 100 (I): CB 38.985 38.985 39.387 -0.402 RESID 100 (I): H 10.174 10.174 9.097 1.077 RESID 101 (S): N 124.117 124.117 122.820 1.297 RESID 101 (S): HA 4.885 4.885 4.975 -0.090 RESID 101 (S): CA 55.722 55.722 56.097 -0.375 RESID 101 (S): CB 66.631 66.631 65.948 0.683 RESID 101 (S): H 8.977 8.977 8.012 0.965 RESID 102 (A): N 123.057 123.057 123.021 0.036 RESID 102 (A): HA 3.924 3.924 4.160 -0.236 RESID 102 (A): CA 55.954 55.954 55.104 0.850 RESID 102 (A): CB 17.891 17.891 18.510 -0.619 RESID 102 (A): H 9.261 9.261 8.877 0.384 RESID 103 (A): N 118.685 118.685 120.876 -2.191 RESID 103 (A): HA 4.024 4.024 3.983 0.041 RESID 103 (A): CA 55.219 55.219 54.625 0.594 RESID 103 (A): CB 18.315 18.315 18.446 -0.131 RESID 103 (A): H 8.271 8.271 8.065 0.206 RESID 104 (E): N 119.737 119.737 118.981 0.756 RESID 104 (E): HA 4.037 4.037 4.011 0.026 RESID 104 (E): CA 59.250 59.250 59.058 0.192 RESID 104 (E): CB 29.216 29.216 29.611 -0.395 RESID 104 (E): H 7.857 7.857 7.613 0.244 RESID 105 (L): N 122.037 122.037 120.123 1.914 RESID 105 (L): HA 4.036 4.036 3.996 0.040 RESID 105 (L): CA 58.052 58.052 57.855 0.197 RESID 105 (L): CB 42.114 42.114 41.959 0.155 RESID 105 (L): H 8.685 8.685 7.933 0.752 RESID 106 (R): N 118.484 118.484 117.004 1.480 RESID 106 (R): HA 3.708 3.708 3.957 -0.249 RESID 106 (R): CA 60.030 60.030 59.289 0.741 RESID 106 (R): CB 30.317 30.317 29.797 0.519 RESID 106 (R): H 8.682 8.682 7.537 1.145 RESID 107 (H): N 118.917 118.917 119.411 -0.494 RESID 107 (H): HA 4.296 4.296 4.405 -0.109 RESID 107 (H): CA 59.842 59.842 59.622 0.220 RESID 107 (H): CB 30.576 30.576 29.734 0.842 RESID 107 (H): H 7.803 7.803 8.008 -0.205 RESID 108 (V): N 119.662 119.662 119.978 -0.316 RESID 108 (V): HA 3.458 3.458 3.787 -0.329 RESID 108 (V): CA 66.452 66.452 66.284 0.168 RESID 108 (V): CB 31.593 31.593 31.311 0.282 RESID 108 (V): H 7.887 7.887 7.554 0.333 RESID 109 (M): N 115.981 115.981 118.097 -2.116 RESID 109 (M): HA 4.296 4.296 4.265 0.031 RESID 109 (M): CA 57.062 57.062 57.419 -0.356 RESID 109 (M): H 8.128 8.128 7.611 0.517 RESID 110 (T): N 116.866 116.866 112.287 4.579 RESID 110 (T): HA 4.080 4.080 3.877 0.203 RESID 110 (T): CA 66.402 66.402 65.703 0.699 RESID 110 (T): CB 68.574 68.574 68.109 0.465 RESID 110 (T): H 8.302 8.302 8.385 -0.083 RESID 111 (N): N 122.811 122.811 118.494 4.317 RESID 111 (N): HA 4.445 4.445 4.537 -0.092 RESID 111 (N): CA 55.811 55.811 54.746 1.065 RESID 111 (N): CB 37.975 37.975 38.321 -0.346 RESID 111 (N): H 7.849 7.849 7.573 0.276 RESID 112 (L): N 118.869 118.869 119.572 -0.703 RESID 112 (L): HA 4.345 4.345 4.271 0.074 RESID 112 (L): CA 55.091 55.091 55.750 -0.659 RESID 112 (L): CB 42.080 42.080 42.040 0.040 RESID 112 (L): H 7.666 7.666 7.699 -0.033 RESID 113 (G): N 107.124 107.124 106.648 0.476 RESID 113 (G): CA 45.416 45.416 44.580 0.836 RESID 113 (G): H 7.818 7.818 7.589 0.229 RESID 114 (E): N 120.113 120.113 121.039 -0.926 RESID 114 (E): HA 4.427 4.427 4.511 -0.084 RESID 114 (E): CA 54.596 54.596 54.523 0.073 RESID 114 (E): CB 30.710 30.710 31.183 -0.473 RESID 114 (E): H 7.895 7.895 7.744 0.151 RESID 115 (K): N 124.920 124.920 124.959 -0.039 RESID 115 (K): HA 4.380 4.380 4.349 0.031 RESID 115 (K): CA 55.393 55.393 56.063 -0.670 RESID 115 (K): CB 32.045 32.045 32.903 -0.858 RESID 115 (K): H 8.583 8.583 8.564 0.019 RESID 116 (L): N 124.979 124.979 126.209 -1.230 RESID 116 (L): HA 4.767 4.767 4.604 0.163 RESID 116 (L): CA 54.081 54.081 53.788 0.293 RESID 116 (L): CB 44.532 44.532 43.515 1.017 RESID 116 (L): H 8.082 8.082 8.478 -0.396 RESID 117 (T): N 114.448 114.448 114.175 0.273 RESID 117 (T): HA 4.452 4.452 4.429 0.023 RESID 117 (T): CA 60.690 60.690 60.490 0.200 RESID 117 (T): CB 71.051 71.051 70.653 0.398 RESID 117 (T): H 9.172 9.172 8.325 0.847 RESID 118 (D): N 121.175 121.175 120.450 0.725 RESID 118 (D): HA 4.213 4.213 4.308 -0.095 RESID 118 (D): CA 57.992 57.992 57.795 0.197 RESID 118 (D): CB 39.670 39.670 40.318 -0.648 RESID 118 (D): H 8.889 8.889 8.874 0.015 RESID 119 (E): N 119.386 119.386 118.641 0.745 RESID 119 (E): HA 4.088 4.088 4.159 -0.071 RESID 119 (E): CA 60.013 60.013 58.736 1.277 RESID 119 (E): CB 29.172 29.172 29.546 -0.374 RESID 119 (E): H 8.665 8.665 8.283 0.382 RESID 120 (E): N 120.564 120.564 120.155 0.409 RESID 120 (E): HA 3.982 3.982 4.139 -0.157 RESID 120 (E): CA 59.252 59.252 59.300 -0.049 RESID 120 (E): CB 30.760 30.760 29.487 1.273 RESID 120 (E): H 7.715 7.715 7.479 0.236 RESID 121 (V): N 120.955 120.955 118.806 2.149 RESID 121 (V): HA 3.456 3.456 3.763 -0.307 RESID 121 (V): CA 66.881 66.881 65.876 1.005 RESID 121 (V): CB 31.330 31.330 30.845 0.485 RESID 121 (V): H 8.050 8.050 8.406 -0.356 RESID 122 (D): N 120.016 120.016 119.748 0.268 RESID 122 (D): HA 4.363 4.363 4.293 0.070 RESID 122 (D): CA 57.714 57.714 57.688 0.026 RESID 122 (D): CB 40.453 40.453 40.574 -0.121 RESID 122 (D): H 7.980 7.980 7.662 0.318 RESID 123 (E): N 119.913 119.913 118.955 0.958 RESID 123 (E): HA 4.045 4.045 4.037 0.008 RESID 123 (E): CA 59.305 59.305 59.382 -0.077 RESID 123 (E): CB 29.279 29.279 29.473 -0.194 RESID 123 (E): H 8.033 8.033 7.717 0.316 RESID 124 (M): N 119.642 119.642 118.369 1.273 RESID 124 (M): HA 4.175 4.175 4.067 0.108 RESID 124 (M): CA 60.420 60.420 59.383 1.037 RESID 124 (M): CB 33.408 33.408 32.599 0.809 RESID 124 (M): H 7.930 7.930 7.284 0.646 RESID 125 (I): N 119.663 119.663 119.030 0.633 RESID 125 (I): HA 3.709 3.709 3.707 0.002 RESID 125 (I): CA 64.339 64.339 64.135 0.204 RESID 125 (I): CB 36.335 36.335 36.496 -0.161 RESID 125 (I): H 8.147 8.147 8.116 0.031 RESID 126 (R): N 118.998 118.998 118.826 0.172 RESID 126 (R): HA 4.072 4.072 3.946 0.126 RESID 126 (R): CA 59.828 59.828 59.488 0.340 RESID 126 (R): CB 30.331 30.331 30.242 0.089 RESID 126 (R): H 8.431 8.431 8.275 0.156 RESID 127 (E): N 116.058 116.058 118.492 -2.434 RESID 127 (E): HA 3.984 3.984 4.170 -0.186 RESID 127 (E): CA 58.805 58.805 58.570 0.235 RESID 127 (E): CB 29.806 29.806 29.824 -0.018 RESID 127 (E): H 7.899 7.899 7.692 0.207 RESID 128 (A): N 117.702 117.702 119.664 -1.962 RESID 128 (A): HA 4.453 4.453 4.121 0.332 RESID 128 (A): CA 51.720 51.720 53.496 -1.776 RESID 128 (A): CB 22.386 22.386 19.231 3.155 RESID 128 (A): H 7.222 7.222 7.504 -0.282 RESID 129 (D): N 117.996 117.996 119.263 -1.267 RESID 129 (D): HA 4.497 4.497 4.719 -0.222 RESID 129 (D): CA 54.336 54.336 54.075 0.261 RESID 129 (D): CB 40.682 40.682 39.621 1.060 RESID 129 (D): H 7.947 7.947 8.046 -0.099 RESID 130 (I): N 128.199 128.199 124.378 3.821 RESID 130 (I): HA 3.908 3.908 3.854 0.054 RESID 130 (I): CA 63.433 63.433 63.570 -0.137 RESID 130 (I): CB 38.738 38.738 38.545 0.193 RESID 130 (I): H 8.399 8.399 8.092 0.307 RESID 131 (D): N 116.628 116.628 117.621 -0.993 RESID 131 (D): HA 4.513 4.513 4.499 0.014 RESID 131 (D): CA 53.828 53.828 53.868 -0.040 RESID 131 (D): CB 39.989 39.989 40.360 -0.371 RESID 131 (D): H 8.258 8.258 8.334 -0.076 RESID 132 (G): N 108.616 108.616 108.494 0.122 RESID 132 (G): CA 47.527 47.527 46.061 1.466 RESID 132 (G): H 7.559 7.559 7.691 -0.132 RESID 133 (D): N 120.901 120.901 119.821 1.080 RESID 133 (D): HA 4.478 4.478 4.571 -0.093 RESID 133 (D): CA 53.653 53.653 53.622 0.031 RESID 133 (D): CB 40.271 40.271 41.383 -1.112 RESID 133 (D): H 8.340 8.340 8.724 -0.384 RESID 134 (G): N 112.918 112.918 108.871 4.047 RESID 134 (G): CA 45.868 45.868 44.967 0.901 RESID 134 (G): H 10.366 10.366 8.822 1.544 RESID 135 (Q): N 115.297 115.297 117.955 -2.658 RESID 135 (Q): HA 4.917 4.917 4.632 0.285 RESID 135 (Q): CA 53.227 53.227 54.878 -1.651 RESID 135 (Q): CB 32.342 32.342 33.370 -1.028 RESID 135 (Q): H 8.012 8.012 8.601 -0.589 RESID 136 (V): N 125.463 125.463 121.893 3.570 RESID 136 (V): HA 5.218 5.218 4.980 0.238 RESID 136 (V): CA 61.663 61.663 60.680 0.983 RESID 136 (V): CB 33.758 33.758 31.909 1.849 RESID 136 (V): H 9.133 9.133 8.715 0.418 RESID 137 (N): N 129.402 129.402 126.163 3.239 RESID 137 (N): HA 5.299 5.299 4.676 0.623 RESID 137 (N): CA 51.026 51.026 50.634 0.392 RESID 137 (N): CB 38.285 38.285 39.495 -1.210 RESID 137 (N): H 9.634 9.634 8.764 0.870 RESID 138 (Y): N 118.585 118.585 122.453 -3.868 RESID 138 (Y): HA 3.342 3.342 3.520 -0.178 RESID 138 (Y): CA 62.517 62.517 62.753 -0.236 RESID 138 (Y): CB 37.696 37.696 38.098 -0.402 RESID 138 (Y): H 8.400 8.400 8.576 -0.176 RESID 139 (E): N 118.692 118.692 118.995 -0.303 RESID 139 (E): HA 3.618 3.618 3.643 -0.025 RESID 139 (E): CA 60.314 60.314 59.899 0.415 RESID 139 (E): CB 29.000 29.000 29.146 -0.146 RESID 139 (E): H 8.095 8.095 8.571 -0.476 RESID 140 (E): N 119.980 119.980 119.066 0.914 RESID 140 (E): HA 3.905 3.905 4.112 -0.207 RESID 140 (E): CA 58.532 58.532 58.993 -0.461 RESID 140 (E): CB 29.707 29.707 29.838 -0.131 RESID 140 (E): H 8.759 8.759 8.376 0.383 RESID 141 (F): N 123.408 123.408 121.603 1.805 RESID 141 (F): HA 3.731 3.731 4.222 -0.491 RESID 141 (F): CA 61.983 61.983 61.455 0.528 RESID 141 (F): CB 40.173 40.173 39.602 0.571 RESID 141 (F): H 8.639 8.639 8.468 0.171 RESID 142 (V): N 119.839 119.839 118.541 1.298 RESID 142 (V): HA 3.044 3.044 3.515 -0.471 RESID 142 (V): CA 67.118 67.118 67.069 0.049 RESID 142 (V): CB 31.515 31.515 30.689 0.826 RESID 142 (V): H 8.781 8.781 8.588 0.193 RESID 143 (Q): N 118.240 118.240 118.789 -0.549 RESID 143 (Q): HA 3.802 3.802 4.030 -0.228 RESID 143 (Q): CA 58.817 58.817 58.423 0.394 RESID 143 (Q): CB 28.175 28.175 28.636 -0.461 RESID 143 (Q): H 7.491 7.491 7.402 0.089 RESID 144 (M): N 116.028 116.028 118.124 -2.096 RESID 144 (M): HA 4.145 4.145 4.237 -0.092 RESID 144 (M): CA 55.939 55.939 56.721 -0.782 RESID 144 (M): CB 31.345 31.345 32.426 -1.081 RESID 144 (M): H 7.176 7.176 7.947 -0.771 RESID 145 (M): N 116.272 116.272 115.736 0.536 RESID 145 (M): HA 4.301 4.301 4.355 -0.054 RESID 145 (M): CA 55.416 55.416 57.207 -1.791 RESID 145 (M): CB 32.831 32.831 33.227 -0.396 RESID 145 (M): H 7.831 7.831 7.366 0.465 RESID 146 (T): N 110.389 110.389 114.119 -3.730 RESID 146 (T): HA 4.308 4.308 4.090 0.218 RESID 146 (T): CA 61.942 61.942 64.291 -2.349 RESID 146 (T): CB 70.244 70.244 69.462 0.782 RESID 146 (T): H 7.474 7.474 7.893 -0.419 RESID 147 (A): N 126.864 126.864 122.248 4.616 RESID 147 (A): HA 4.208 4.208 4.448 -0.240 RESID 147 (A): CA 52.998 52.998 52.658 0.340 RESID 147 (A): CB 19.116 19.116 20.189 -1.073 RESID 147 (A): H 7.622 7.622 7.653 -0.031 N HA C CA CB H RESID 3 (Q): 0.325 -0.032 ----- -0.920 0.345 -0.131 RESID 4 (L): 2.800 0.007 ----- 0.311 0.237 0.625 RESID 5 (T): 0.710 -0.170 ----- 0.423 -0.183 0.336 RESID 6 (E): -0.534 -0.077 ----- 0.155 -0.469 0.151 RESID 7 (E): 1.308 0.004 ----- 0.546 -0.257 0.141 RESID 8 (Q): 1.426 -0.331 ----- 0.267 0.478 -0.078 RESID 9 (I): -1.204 -0.356 ----- 1.419 -0.136 -0.397 RESID 10 (A): -1.378 0.118 ----- -0.335 -0.111 -0.376 RESID 11 (E): 1.443 0.083 ----- 0.182 -0.099 -0.020 RESID 12 (F): 0.563 0.625 ----- -1.836 -1.667 1.040 RESID 13 (K): 3.220 -0.081 ----- -0.289 -0.636 0.386 RESID 14 (E): 2.344 0.010 ----- 0.504 0.160 -0.003 RESID 15 (A): 0.406 0.216 ----- 0.066 -0.140 0.214 RESID 16 (F): -0.444 -0.479 ----- 0.895 0.861 1.265 RESID 17 (S): -0.069 -0.057 ----- 0.179 -0.074 0.303 RESID 18 (L): 1.260 -0.040 ----- 0.408 -0.280 0.165 RESID 19 (F): -0.577 -0.193 ----- -0.539 2.385 -0.234 RESID 20 (D): -1.786 0.033 ----- -1.122 -1.224 0.034 RESID 21 (K): -0.091 -0.058 ----- 0.163 -0.165 -0.423 RESID 22 (D): -0.942 0.050 ----- -0.829 -0.793 -0.273 RESID 23 (G): 0.422 ----- ----- 0.931 ----- -0.084 RESID 24 (D): 0.986 0.001 ----- 0.098 -1.134 0.132 RESID 25 (G): 3.401 ----- ----- 0.032 ----- 1.137 RESID 26 (T): -1.391 -0.057 ----- -0.676 1.044 -0.213 RESID 27 (I): -0.596 0.412 ----- 0.124 2.404 0.865 RESID 28 (T): -2.017 -0.039 ----- -0.628 0.998 -0.751 RESID 29 (T): -0.219 -0.165 ----- -0.464 -0.882 0.293 RESID 30 (K): -0.691 -0.052 ----- 0.821 0.333 -0.232 RESID 31 (E): 1.393 -0.011 ----- -0.033 -0.087 -0.135 RESID 32 (L): 0.007 -0.044 ----- 1.010 0.036 0.136 RESID 33 (G): 1.261 ----- ----- 0.748 ----- 0.891 RESID 34 (T): -0.073 0.041 ----- -0.115 -0.055 0.232 RESID 35 (V): 1.586 0.006 ----- 0.004 0.166 -0.008 RESID 36 (M): -0.264 -0.183 ----- 0.451 -0.481 0.681 RESID 37 (R): 0.361 0.843 ----- -0.569 -0.561 0.525 RESID 38 (S): 5.195 0.108 ----- 0.697 -0.110 0.178 RESID 39 (L): 0.508 -0.118 ----- -0.214 -0.448 -0.249 RESID 40 (G): 0.985 ----- ----- 1.093 ----- 0.244 RESID 41 (Q): -2.386 0.016 ----- 0.114 0.714 -0.171 RESID 42 (N): -7.305 0.195 ----- 1.074 0.358 0.176 RESID 43 (P): ----- 0.206 ----- -0.483 -0.322 ----- RESID 44 (T): 1.091 0.051 ----- 0.129 -0.244 0.522 RESID 45 (E): -3.408 0.134 ----- -0.137 ----- -0.266 RESID 46 (A): 1.036 -0.015 ----- 0.408 -0.037 0.005 RESID 47 (E): -1.252 -0.025 ----- 0.074 0.247 0.007 RESID 48 (L): -0.206 0.055 ----- -0.335 0.513 -0.582 RESID 49 (Q): 0.694 -0.204 ----- -0.332 -0.053 0.608 RESID 50 (D): -1.682 0.059 ----- 0.101 -0.313 0.302 RESID 51 (M): 0.854 -0.124 ----- 0.446 0.370 -0.053 RESID 52 (I): -2.112 0.058 ----- -1.019 -0.496 -0.035 RESID 53 (N): 1.348 0.012 ----- 0.207 -0.061 0.539 RESID 54 (E): -1.612 -0.070 ----- 0.764 1.023 -0.295 RESID 55 (V): -0.454 0.273 ----- -2.264 1.447 -0.078 RESID 56 (D): 0.135 -0.284 ----- -0.314 0.514 -0.095 RESID 57 (A): 1.659 0.040 ----- 0.639 -0.257 -0.678 RESID 58 (D): -2.513 0.041 ----- -0.842 -1.082 -0.150 RESID 59 (G): -0.811 ----- ----- 1.337 ----- -0.359 RESID 60 (N): -0.109 -0.138 ----- 0.301 -2.178 -0.600 RESID 61 (G): 3.223 ----- ----- 0.314 ----- 1.381 RESID 62 (T): -1.092 -0.193 ----- -0.143 -0.026 -0.692 RESID 63 (I): 1.087 0.497 ----- -1.863 0.917 0.129 RESID 64 (D): 0.516 0.487 ----- -1.504 -0.669 0.584 RESID 65 (F): -1.528 0.422 ----- 1.743 -0.842 0.230 RESID 66 (P): ----- 0.238 ----- 1.970 0.069 ----- RESID 67 (E): -0.566 0.039 ----- -0.657 0.965 0.179 RESID 68 (F): 4.466 -0.554 ----- 0.701 1.142 0.991 RESID 69 (L): -0.501 -0.534 ----- 0.214 -0.006 1.569 RESID 70 (T): 1.379 -0.056 ----- 0.491 -0.145 -0.345 RESID 71 (M): -0.123 -0.318 ----- -0.427 -1.519 -0.136 RESID 72 (M): -1.527 -0.269 ----- -2.263 -2.711 0.106 RESID 73 (A): -0.777 0.174 ----- -1.847 1.300 0.324 RESID 74 (R): -0.181 0.126 ----- -1.369 0.588 -0.193 RESID 76 (M): ----- 0.152 ----- -1.884 0.709 ----- RESID 77 (K): 2.478 0.189 ----- -1.068 0.090 0.351 RESID 78 (D): 3.876 0.169 ----- 0.249 0.736 0.178 RESID 79 (T): -4.579 -0.262 ----- -1.313 1.609 -0.554 RESID 80 (D): 0.995 -0.152 ----- -0.910 -1.104 -0.176 RESID 81 (S): -0.417 0.252 ----- -3.071 0.246 0.530 RESID 82 (E): 2.885 0.039 ----- 0.035 1.234 -0.177 RESID 83 (E): -0.554 -0.112 ----- 0.645 -0.100 0.559 RESID 84 (E): -1.199 -0.055 ----- 0.568 -0.289 0.305 RESID 85 (I): 1.046 -0.093 ----- -0.938 -0.626 -0.917 RESID 86 (R): 2.593 0.162 ----- 0.286 0.018 0.494 RESID 87 (E): -0.595 -0.006 ----- 0.090 -0.229 0.608 RESID 88 (A): -1.002 0.324 ----- 0.207 -0.524 -0.600 RESID 89 (F): -1.204 -0.590 ----- 0.291 0.303 0.075 RESID 90 (R): -2.783 -0.038 ----- -0.230 0.364 0.336 RESID 91 (V): 0.274 -0.091 ----- 0.202 -0.166 0.323 RESID 92 (F): 3.253 -0.033 ----- 1.476 1.185 0.297 RESID 93 (D): -2.624 0.214 ----- -2.310 -1.588 0.215 RESID 94 (K): 0.831 -0.188 ----- 1.257 0.540 -0.592 RESID 95 (D): -1.416 0.055 ----- -0.657 -0.498 0.070 RESID 96 (G): 1.397 ----- ----- 0.966 ----- 0.071 RESID 97 (N): 0.286 -0.018 ----- -0.184 -0.754 -0.101 RESID 98 (G): 5.299 ----- ----- -0.528 ----- 1.968 RESID 99 (Y): -2.397 0.045 ----- -1.578 1.146 -0.922 RESID 100 (I): 2.259 0.240 ----- 0.405 -0.402 1.077 RESID 101 (S): 1.297 -0.090 ----- -0.375 0.683 0.965 RESID 102 (A): 0.036 -0.236 ----- 0.850 -0.619 0.384 RESID 103 (A): -2.191 0.041 ----- 0.594 -0.131 0.206 RESID 104 (E): 0.756 0.026 ----- 0.192 -0.395 0.244 RESID 105 (L): 1.914 0.040 ----- 0.197 0.155 0.752 RESID 106 (R): 1.480 -0.249 ----- 0.741 0.519 1.145 RESID 107 (H): -0.494 -0.109 ----- 0.220 0.842 -0.205 RESID 108 (V): -0.316 -0.329 ----- 0.168 0.282 0.333 RESID 109 (M): -2.116 0.031 ----- -0.356 ----- 0.517 RESID 110 (T): 4.579 0.203 ----- 0.699 0.465 -0.083 RESID 111 (N): 4.317 -0.092 ----- 1.065 -0.346 0.276 RESID 112 (L): -0.703 0.074 ----- -0.659 0.040 -0.033 RESID 113 (G): 0.476 ----- ----- 0.836 ----- 0.229 RESID 114 (E): -0.926 -0.084 ----- 0.073 -0.473 0.151 RESID 115 (K): -0.039 0.031 ----- -0.670 -0.858 0.019 RESID 116 (L): -1.230 0.163 ----- 0.293 1.017 -0.396 RESID 117 (T): 0.273 0.023 ----- 0.200 0.398 0.847 RESID 118 (D): 0.725 -0.095 ----- 0.197 -0.648 0.015 RESID 119 (E): 0.745 -0.071 ----- 1.277 -0.374 0.382 RESID 120 (E): 0.409 -0.157 ----- -0.049 1.273 0.236 RESID 121 (V): 2.149 -0.307 ----- 1.005 0.485 -0.356 RESID 122 (D): 0.268 0.070 ----- 0.026 -0.121 0.318 RESID 123 (E): 0.958 0.008 ----- -0.077 -0.194 0.316 RESID 124 (M): 1.273 0.108 ----- 1.037 0.809 0.646 RESID 125 (I): 0.633 0.002 ----- 0.204 -0.161 0.031 RESID 126 (R): 0.172 0.126 ----- 0.340 0.089 0.156 RESID 127 (E): -2.434 -0.186 ----- 0.235 -0.018 0.207 RESID 128 (A): -1.962 0.332 ----- -1.776 3.155 -0.282 RESID 129 (D): -1.267 -0.222 ----- 0.261 1.060 -0.099 RESID 130 (I): 3.821 0.054 ----- -0.137 0.193 0.307 RESID 131 (D): -0.993 0.014 ----- -0.040 -0.371 -0.076 RESID 132 (G): 0.122 ----- ----- 1.466 ----- -0.132 RESID 133 (D): 1.080 -0.093 ----- 0.031 -1.112 -0.384 RESID 134 (G): 4.047 ----- ----- 0.901 ----- 1.544 RESID 135 (Q): -2.658 0.285 ----- -1.651 -1.028 -0.589 RESID 136 (V): 3.570 0.238 ----- 0.983 1.849 0.418 RESID 137 (N): 3.239 0.623 ----- 0.392 -1.210 0.870 RESID 138 (Y): -3.868 -0.178 ----- -0.236 -0.402 -0.176 RESID 139 (E): -0.303 -0.025 ----- 0.415 -0.146 -0.476 RESID 140 (E): 0.914 -0.207 ----- -0.461 -0.131 0.383 RESID 141 (F): 1.805 -0.491 ----- 0.528 0.571 0.171 RESID 142 (V): 1.298 -0.471 ----- 0.049 0.826 0.193 RESID 143 (Q): -0.549 -0.228 ----- 0.394 -0.461 0.089 RESID 144 (M): -2.096 -0.092 ----- -0.782 -1.081 -0.771 RESID 145 (M): 0.536 -0.054 ----- -1.791 -0.396 0.465 RESID 146 (T): -3.730 0.218 ----- -2.349 0.782 -0.419 RESID 147 (A): 4.616 -0.240 ----- 0.340 -1.073 -0.031 DATA CS_STAT_INFO N RMS: 2.012 ppm Count: 141 Average Difference: -0.250 +/- 2.004 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 156 Average Difference: -0.013 +/- 0.239 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: 0.893 ppm Count: 145 Average Difference: 0.032 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 132 Average Difference: -0.027 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 141 Average Difference: -0.149 +/- 0.503 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.752 -0.112 RESID 2 (D): CA 54.613 54.613 55.147 -0.534 RESID 2 (D): CB 41.351 41.351 41.084 0.267 RESID 3 (Q): N 120.300 120.300 119.024 1.276 RESID 3 (Q): HA 4.373 4.373 4.397 -0.024 RESID 3 (Q): CA 55.498 55.498 55.630 -0.133 RESID 3 (Q): CB 29.778 29.778 29.525 0.253 RESID 3 (Q): H 8.388 8.388 8.000 0.388 RESID 4 (L): N 123.525 123.525 119.539 3.986 RESID 4 (L): HA 4.687 4.687 4.701 -0.014 RESID 4 (L): CA 54.359 54.359 54.434 -0.075 RESID 4 (L): CB 43.653 43.653 43.368 0.285 RESID 4 (L): H 8.299 8.299 8.441 -0.142 RESID 5 (T): N 113.299 113.299 112.506 0.793 RESID 5 (T): HA 4.476 4.476 4.551 -0.075 RESID 5 (T): CA 60.463 60.463 60.291 0.172 RESID 5 (T): CB 71.250 71.250 71.599 -0.349 RESID 5 (T): H 8.651 8.651 7.970 0.681 RESID 6 (E): N 120.620 120.620 120.963 -0.343 RESID 6 (E): HA 3.975 3.975 4.042 -0.067 RESID 6 (E): CA 59.935 59.935 60.010 -0.075 RESID 6 (E): CB 29.199 29.199 29.665 -0.466 RESID 6 (E): H 9.014 9.014 8.915 0.099 RESID 7 (E): N 119.586 119.586 118.725 0.861 RESID 7 (E): HA 4.068 4.068 4.039 0.029 RESID 7 (E): CA 59.943 59.943 59.042 0.901 RESID 7 (E): CB 29.078 29.078 29.552 -0.474 RESID 7 (E): H 8.713 8.713 7.854 0.859 RESID 8 (Q): N 120.413 120.413 119.291 1.122 RESID 8 (Q): HA 3.825 3.825 4.320 -0.495 RESID 8 (Q): CA 58.775 58.775 58.147 0.628 RESID 8 (Q): CB 29.460 29.460 28.748 0.712 RESID 8 (Q): H 7.719 7.719 7.630 0.089 RESID 9 (I): N 119.362 119.362 120.692 -1.330 RESID 9 (I): HA 3.668 3.668 3.996 -0.328 RESID 9 (I): CA 66.235 66.235 64.932 1.303 RESID 9 (I): CB 37.821 37.821 37.746 0.075 RESID 9 (I): H 8.267 8.267 8.415 -0.148 RESID 10 (A): N 121.321 121.321 122.120 -0.799 RESID 10 (A): HA 4.118 4.118 3.975 0.143 RESID 10 (A): CA 55.397 55.397 55.814 -0.417 RESID 10 (A): CB 17.796 17.796 17.938 -0.142 RESID 10 (A): H 8.023 8.023 8.281 -0.258 RESID 11 (E): N 119.865 119.865 118.679 1.186 RESID 11 (E): HA 4.141 4.141 4.013 0.128 RESID 11 (E): CA 59.411 59.411 58.966 0.445 RESID 11 (E): CB 29.208 29.208 29.386 -0.178 RESID 11 (E): H 7.761 7.761 7.755 0.006 RESID 12 (F): N 119.971 119.971 119.048 0.923 RESID 12 (F): HA 5.023 5.023 4.289 0.734 RESID 12 (F): CA 58.712 58.712 60.822 -2.110 RESID 12 (F): CB 37.517 37.517 38.702 -1.185 RESID 12 (F): H 8.479 8.479 7.520 0.959 RESID 13 (K): N 123.604 123.604 119.302 4.302 RESID 13 (K): HA 3.974 3.974 4.211 -0.237 RESID 13 (K): CA 59.956 59.956 59.474 0.482 RESID 13 (K): CB 31.778 31.778 31.949 -0.171 RESID 13 (K): H 9.222 9.222 8.838 0.384 RESID 14 (E): N 120.976 120.976 118.674 2.302 RESID 14 (E): HA 4.113 4.113 4.174 -0.061 RESID 14 (E): CA 59.562 59.562 59.062 0.500 RESID 14 (E): CB 29.415 29.415 29.566 -0.151 RESID 14 (E): H 7.924 7.924 8.012 -0.088 RESID 15 (A): N 122.303 122.303 122.027 0.276 RESID 15 (A): HA 4.324 4.324 4.126 0.198 RESID 15 (A): CA 55.138 55.138 54.726 0.412 RESID 15 (A): CB 18.002 18.002 18.497 -0.495 RESID 15 (A): H 7.990 7.990 7.720 0.270 RESID 16 (F): N 119.011 119.011 119.305 -0.294 RESID 16 (F): HA 3.270 3.270 3.954 -0.684 RESID 16 (F): CA 61.988 61.988 60.106 1.882 RESID 16 (F): CB 39.906 39.906 39.651 0.255 RESID 16 (F): H 8.666 8.666 8.120 0.546 RESID 17 (S): N 113.988 113.988 114.598 -0.610 RESID 17 (S): HA 4.086 4.086 3.925 0.161 RESID 17 (S): CA 61.532 61.532 61.232 0.300 RESID 17 (S): CB 62.921 62.921 63.128 -0.207 RESID 17 (S): H 8.202 8.202 8.112 0.090 RESID 18 (L): N 120.913 120.913 120.059 0.854 RESID 18 (L): HA 3.950 3.950 3.971 -0.021 RESID 18 (L): CA 57.487 57.487 57.056 0.431 RESID 18 (L): CB 41.523 41.523 41.870 -0.347 RESID 18 (L): H 7.280 7.280 7.246 0.034 RESID 19 (F): N 113.613 113.613 113.241 0.372 RESID 19 (F): HA 4.032 4.032 4.168 -0.136 RESID 19 (F): CA 59.406 59.406 59.016 0.390 RESID 19 (F): CB 41.557 41.557 38.909 2.648 RESID 19 (F): H 7.070 7.070 7.054 0.016 RESID 20 (D): N 117.393 117.393 119.174 -1.781 RESID 20 (D): HA 4.593 4.593 4.499 0.094 RESID 20 (D): CA 52.468 52.468 53.502 -1.034 RESID 20 (D): CB 39.296 39.296 40.244 -0.948 RESID 20 (D): H 7.790 7.790 7.374 0.416 RESID 21 (K): N 124.292 124.292 123.699 0.593 RESID 21 (K): HA 3.978 3.978 4.019 -0.041 RESID 21 (K): CA 58.320 58.320 57.944 0.376 RESID 21 (K): CB 32.673 32.673 32.722 -0.049 RESID 21 (K): H 7.707 7.707 8.104 -0.397 RESID 22 (D): N 114.139 114.139 115.185 -1.046 RESID 22 (D): HA 4.580 4.580 4.494 0.086 RESID 22 (D): CA 52.791 52.791 53.865 -1.075 RESID 22 (D): CB 39.565 39.565 40.114 -0.548 RESID 22 (D): H 8.025 8.025 8.328 -0.303 RESID 23 (G): N 109.378 109.378 108.457 0.921 RESID 23 (G): CA 47.216 47.216 46.233 0.983 RESID 23 (G): H 7.661 7.661 7.799 -0.138 RESID 24 (D): N 121.022 121.022 119.799 1.223 RESID 24 (D): HA 4.515 4.515 4.509 0.006 RESID 24 (D): CA 53.678 53.678 53.622 0.056 RESID 24 (D): CB 40.503 40.503 41.620 -1.117 RESID 24 (D): H 8.466 8.466 8.339 0.127 RESID 25 (G): N 112.810 112.810 109.307 3.503 RESID 25 (G): CA 45.346 45.346 45.313 0.033 RESID 25 (G): H 10.507 10.507 9.179 1.328 RESID 26 (T): N 112.094 112.094 113.859 -1.765 RESID 26 (T): HA 5.431 5.431 5.279 0.152 RESID 26 (T): CA 59.576 59.576 60.304 -0.728 RESID 26 (T): CB 72.730 72.730 71.299 1.431 RESID 26 (T): H 8.191 8.191 8.391 -0.200 RESID 27 (I): N 126.447 126.447 127.599 -1.152 RESID 27 (I): HA 4.767 4.767 4.818 -0.051 RESID 27 (I): CA 61.130 61.130 60.419 0.711 RESID 27 (I): CB 39.988 39.988 38.977 1.011 RESID 27 (I): H 9.845 9.845 9.159 0.686 RESID 28 (T): N 116.315 116.315 118.041 -1.726 RESID 28 (T): HA 4.894 4.894 4.901 -0.007 RESID 28 (T): CA 59.217 59.217 59.528 -0.311 RESID 28 (T): CB 72.480 72.480 71.502 0.978 RESID 28 (T): H 8.322 8.322 9.160 -0.838 RESID 29 (T): N 112.270 112.270 112.883 -0.613 RESID 29 (T): HA 3.790 3.790 3.990 -0.200 RESID 29 (T): CA 66.207 66.207 66.475 -0.268 RESID 29 (T): CB 67.737 67.737 68.341 -0.604 RESID 29 (T): H 9.251 9.251 8.802 0.449 RESID 30 (K): N 121.127 121.127 122.014 -0.887 RESID 30 (K): HA 4.118 4.118 4.180 -0.062 RESID 30 (K): CA 59.257 59.257 58.906 0.351 RESID 30 (K): CB 32.533 32.533 32.079 0.454 RESID 30 (K): H 7.569 7.569 7.668 -0.099 RESID 31 (E): N 121.876 121.876 119.949 1.927 RESID 31 (E): HA 4.016 4.016 4.049 -0.033 RESID 31 (E): CA 59.457 59.457 59.331 0.126 RESID 31 (E): CB 29.551 29.551 29.545 0.006 RESID 31 (E): H 7.715 7.715 7.642 0.073 RESID 32 (L): N 120.674 120.674 121.045 -0.371 RESID 32 (L): HA 4.194 4.194 4.130 0.064 RESID 32 (L): CA 58.187 58.187 57.264 0.923 RESID 32 (L): CB 42.156 42.156 42.035 0.121 RESID 32 (L): H 8.592 8.592 8.256 0.336 RESID 33 (G): N 106.859 106.859 105.361 1.498 RESID 33 (G): CA 48.227 48.227 47.517 0.710 RESID 33 (G): H 8.861 8.861 8.390 0.471 RESID 34 (T): N 118.512 118.512 118.334 0.178 RESID 34 (T): HA 3.935 3.935 4.014 -0.079 RESID 34 (T): CA 66.964 66.964 67.073 -0.109 RESID 34 (T): CB 68.610 68.610 68.561 0.049 RESID 34 (T): H 7.965 7.965 7.762 0.203 RESID 35 (V): N 122.456 122.456 121.548 0.908 RESID 35 (V): HA 3.571 3.571 3.692 -0.121 RESID 35 (V): CA 66.559 66.559 66.059 0.500 RESID 35 (V): CB 31.531 31.531 31.268 0.263 RESID 35 (V): H 7.532 7.532 7.499 0.033 RESID 36 (M): N 118.015 118.015 117.535 0.480 RESID 36 (M): HA 3.899 3.899 4.059 -0.160 RESID 36 (M): CA 60.156 60.156 59.362 0.794 RESID 36 (M): CB 31.731 31.731 32.127 -0.396 RESID 36 (M): H 8.525 8.525 7.861 0.664 RESID 37 (R): N 119.604 119.604 119.541 0.063 RESID 37 (R): HA 4.781 4.781 4.129 0.652 RESID 37 (R): CA 59.256 59.256 59.914 -0.658 RESID 37 (R): CB 29.613 29.613 29.867 -0.254 RESID 37 (R): H 8.579 8.579 7.798 0.781 RESID 38 (S): N 119.543 119.543 115.101 4.442 RESID 38 (S): HA 4.396 4.396 4.316 0.080 RESID 38 (S): CA 61.758 61.758 60.818 0.940 RESID 38 (S): CB 62.691 62.691 62.823 -0.132 RESID 38 (S): H 7.939 7.939 7.828 0.111 RESID 39 (L): N 120.454 120.454 119.891 0.563 RESID 39 (L): HA 4.441 4.441 4.408 0.033 RESID 39 (L): CA 54.616 54.616 55.536 -0.920 RESID 39 (L): CB 42.130 42.130 42.595 -0.465 RESID 39 (L): H 7.394 7.394 7.536 -0.142 RESID 40 (G): N 107.378 107.378 106.181 1.197 RESID 40 (G): CA 45.615 45.615 44.584 1.031 RESID 40 (G): H 7.897 7.897 7.798 0.099 RESID 41 (Q): N 118.330 118.330 119.535 -1.205 RESID 41 (Q): HA 4.501 4.501 4.532 -0.031 RESID 41 (Q): CA 54.318 54.318 54.518 -0.200 RESID 41 (Q): CB 30.494 30.494 31.898 -1.404 RESID 41 (Q): H 7.883 7.883 8.222 -0.339 RESID 42 (N): N 116.488 116.488 122.125 -5.637 RESID 42 (N): HA 5.212 5.212 5.039 0.173 RESID 42 (N): CA 51.128 51.128 49.729 1.399 RESID 42 (N): CB 39.171 39.171 39.192 -0.021 RESID 42 (N): H 8.697 8.697 8.666 0.031 RESID 43 (P): HA 4.784 4.784 4.699 0.085 RESID 43 (P): CA 62.322 62.322 62.759 -0.437 RESID 43 (P): CB 32.278 32.278 33.029 -0.751 RESID 44 (T): N 112.452 112.452 113.326 -0.874 RESID 44 (T): HA 4.461 4.461 4.492 -0.031 RESID 44 (T): CA 60.411 60.411 59.910 0.501 RESID 44 (T): CB 71.068 71.068 71.801 -0.733 RESID 44 (T): H 8.678 8.678 8.181 0.497 RESID 45 (E): N 120.954 120.954 122.325 -1.371 RESID 45 (E): HA 4.010 4.010 4.005 0.005 RESID 45 (E): CA 59.883 59.883 60.223 -0.340 RESID 45 (E): H 8.803 8.803 9.032 -0.229 RESID 46 (A): N 120.643 120.643 120.606 0.037 RESID 46 (A): HA 4.117 4.117 4.208 -0.091 RESID 46 (A): CA 55.013 55.013 54.390 0.623 RESID 46 (A): CB 18.173 18.173 18.154 0.019 RESID 46 (A): H 8.272 8.272 8.197 0.075 RESID 47 (E): N 119.059 119.059 120.213 -1.154 RESID 47 (E): HA 4.035 4.035 4.043 -0.008 RESID 47 (E): CA 59.163 59.163 59.009 0.154 RESID 47 (E): CB 29.926 29.926 29.703 0.223 RESID 47 (E): H 7.686 7.686 7.694 -0.008 RESID 48 (L): N 119.848 119.848 120.058 -0.210 RESID 48 (L): HA 4.025 4.025 3.922 0.103 RESID 48 (L): CA 57.841 57.841 58.146 -0.305 RESID 48 (L): CB 42.430 42.430 41.940 0.490 RESID 48 (L): H 8.036 8.036 8.471 -0.435 RESID 49 (Q): N 118.226 118.226 117.667 0.559 RESID 49 (Q): HA 3.803 3.803 3.911 -0.108 RESID 49 (Q): CA 58.561 58.561 58.855 -0.294 RESID 49 (Q): CB 28.242 28.242 27.873 0.369 RESID 49 (Q): H 8.323 8.323 7.932 0.391 RESID 50 (D): N 119.928 119.928 119.899 0.029 RESID 50 (D): HA 4.398 4.398 4.450 -0.052 RESID 50 (D): CA 57.609 57.609 56.967 0.642 RESID 50 (D): CB 40.633 40.633 40.724 -0.091 RESID 50 (D): H 8.147 8.147 7.570 0.577 RESID 51 (M): N 117.796 117.796 117.678 0.118 RESID 51 (M): HA 4.050 4.050 4.428 -0.378 RESID 51 (M): CA 59.555 59.555 58.739 0.816 RESID 51 (M): CB 32.846 32.846 32.956 -0.110 RESID 51 (M): H 7.814 7.814 7.580 0.234 RESID 52 (I): N 118.474 118.474 118.889 -0.415 RESID 52 (I): HA 3.599 3.599 3.712 -0.113 RESID 52 (I): CA 64.106 64.106 64.358 -0.252 RESID 52 (I): CB 37.059 37.059 37.873 -0.815 RESID 52 (I): H 7.685 7.685 8.233 -0.548 RESID 53 (N): N 118.591 118.591 118.657 -0.066 RESID 53 (N): HA 4.417 4.417 4.397 0.020 RESID 53 (N): CA 55.905 55.905 56.002 -0.097 RESID 53 (N): CB 37.991 37.991 38.287 -0.296 RESID 53 (N): H 8.786 8.786 8.150 0.636 RESID 54 (E): N 115.327 115.327 118.567 -3.240 RESID 54 (E): HA 4.048 4.048 4.016 0.032 RESID 54 (E): CA 59.077 59.077 58.629 0.448 RESID 54 (E): CB 30.925 30.925 29.507 1.418 RESID 54 (E): H 7.368 7.368 7.867 -0.499 RESID 55 (V): N 111.285 111.285 110.815 0.470 RESID 55 (V): HA 4.227 4.227 4.202 0.025 RESID 55 (V): CA 60.832 60.832 60.670 0.162 RESID 55 (V): CB 33.316 33.316 31.834 1.482 RESID 55 (V): H 7.133 7.133 7.067 0.066 RESID 56 (D): N 121.291 121.291 121.714 -0.423 RESID 56 (D): HA 4.468 4.468 4.865 -0.397 RESID 56 (D): CA 53.700 53.700 53.270 0.430 RESID 56 (D): CB 40.583 40.583 40.856 -0.273 RESID 56 (D): H 7.567 7.567 7.803 -0.236 RESID 57 (A): N 131.432 131.432 128.974 2.458 RESID 57 (A): HA 4.229 4.229 4.148 0.081 RESID 57 (A): CA 54.355 54.355 53.531 0.824 RESID 57 (A): CB 19.695 19.695 19.660 0.035 RESID 57 (A): H 8.064 8.064 7.882 0.182 RESID 58 (D): N 114.063 114.063 116.640 -2.577 RESID 58 (D): HA 4.637 4.637 4.562 0.075 RESID 58 (D): CA 52.768 52.768 53.602 -0.834 RESID 58 (D): CB 39.848 39.848 40.667 -0.819 RESID 58 (D): H 8.211 8.211 8.147 0.064 RESID 59 (G): N 108.646 108.646 109.227 -0.581 RESID 59 (G): CA 47.200 47.200 45.899 1.301 RESID 59 (G): H 7.584 7.584 7.906 -0.322 RESID 60 (N): N 118.886 118.886 118.472 0.414 RESID 60 (N): HA 4.620 4.620 4.762 -0.142 RESID 60 (N): CA 52.677 52.677 52.297 0.380 RESID 60 (N): CB 37.579 37.579 39.597 -2.018 RESID 60 (N): H 8.162 8.162 8.606 -0.444 RESID 61 (G): N 113.458 113.458 109.657 3.801 RESID 61 (G): CA 45.639 45.639 45.409 0.230 RESID 61 (G): H 10.568 10.568 8.918 1.650 RESID 62 (T): N 108.490 108.490 110.589 -2.099 RESID 62 (T): HA 4.800 4.800 4.969 -0.169 RESID 62 (T): CA 59.327 59.327 59.895 -0.568 RESID 62 (T): CB 72.409 72.409 72.629 -0.220 RESID 62 (T): H 7.643 7.643 8.259 -0.616 RESID 63 (I): N 123.350 123.350 122.858 0.492 RESID 63 (I): HA 5.214 5.214 4.711 0.503 RESID 63 (I): CA 59.051 59.051 60.657 -1.605 RESID 63 (I): CB 39.605 39.605 39.131 0.474 RESID 63 (I): H 8.544 8.544 8.485 0.059 RESID 64 (D): N 128.480 128.480 127.451 1.029 RESID 64 (D): HA 5.507 5.507 5.172 0.335 RESID 64 (D): CA 51.985 51.985 54.139 -2.154 RESID 64 (D): CB 42.203 42.203 42.665 -0.462 RESID 64 (D): H 8.902 8.902 7.925 0.977 RESID 65 (F): N 118.622 118.622 120.074 -1.452 RESID 65 (F): HA 3.979 3.979 2.712 1.267 RESID 65 (F): CA 63.085 63.085 61.118 1.967 RESID 65 (F): CB 35.902 35.902 36.487 -0.585 RESID 65 (F): H 8.967 8.967 8.420 0.547 RESID 66 (P): HA 3.888 3.888 3.599 0.289 RESID 66 (P): CA 66.850 66.850 64.813 2.037 RESID 66 (P): CB 30.800 30.800 30.637 0.163 RESID 67 (E): N 118.243 118.243 119.116 -0.873 RESID 67 (E): HA 3.965 3.965 3.949 0.016 RESID 67 (E): CA 59.045 59.045 59.676 -0.631 RESID 67 (E): CB 29.874 29.874 28.973 0.901 RESID 67 (E): H 8.420 8.420 8.133 0.287 RESID 68 (F): N 124.020 124.020 119.633 4.387 RESID 68 (F): HA 3.785 3.785 4.270 -0.485 RESID 68 (F): CA 61.487 61.487 60.861 0.626 RESID 68 (F): CB 40.782 40.782 39.677 1.105 RESID 68 (F): H 8.638 8.638 7.498 1.140 RESID 69 (L): N 120.062 120.062 120.923 -0.861 RESID 69 (L): HA 3.368 3.368 3.843 -0.475 RESID 69 (L): CA 57.854 57.854 57.745 0.109 RESID 69 (L): CB 41.385 41.385 41.461 -0.076 RESID 69 (L): H 8.972 8.972 7.332 1.640 RESID 70 (T): N 115.488 115.488 114.590 0.898 RESID 70 (T): HA 3.697 3.697 3.731 -0.034 RESID 70 (T): CA 66.558 66.558 66.199 0.359 RESID 70 (T): CB 68.396 68.396 68.522 -0.126 RESID 70 (T): H 7.855 7.855 8.216 -0.361 RESID 71 (M): N 119.627 119.627 120.328 -0.701 RESID 71 (M): HA 3.757 3.757 4.079 -0.322 RESID 71 (M): CA 58.334 58.334 58.505 -0.171 RESID 71 (M): CB 30.736 30.736 31.970 -1.234 RESID 71 (M): H 7.155 7.155 7.371 -0.216 RESID 72 (M): N 116.046 116.046 116.298 -0.252 RESID 72 (M): HA 3.977 3.977 4.264 -0.287 RESID 72 (M): CA 55.138 55.138 57.446 -2.308 RESID 72 (M): CB 29.103 29.103 32.588 -3.485 RESID 72 (M): H 7.646 7.646 7.477 0.169 RESID 73 (A): N 120.685 120.685 122.230 -1.545 RESID 73 (A): HA 4.182 4.182 3.998 0.184 RESID 73 (A): CA 53.100 53.100 54.843 -1.743 RESID 73 (A): CB 19.292 19.292 18.099 1.193 RESID 73 (A): H 8.080 8.080 8.021 0.059 RESID 74 (R): N 118.501 118.501 118.666 -0.165 RESID 74 (R): HA 4.188 4.188 3.990 0.198 RESID 74 (R): CA 56.977 56.977 59.071 -2.094 RESID 74 (R): CB 30.517 30.517 29.962 0.555 RESID 74 (R): H 7.367 7.367 8.312 -0.945 RESID 76 (M): HA 4.413 4.413 4.153 0.260 RESID 76 (M): CA 55.804 55.804 57.900 -2.096 RESID 76 (M): CB 33.291 33.291 32.735 0.556 RESID 77 (K): N 121.563 121.563 118.004 3.559 RESID 77 (K): HA 4.321 4.321 4.289 0.032 RESID 77 (K): CA 56.418 56.418 56.807 -0.390 RESID 77 (K): CB 33.251 33.251 32.815 0.437 RESID 77 (K): H 8.253 8.253 7.470 0.783 RESID 78 (D): N 121.953 121.953 120.786 1.167 RESID 78 (D): HA 4.618 4.618 4.528 0.090 RESID 78 (D): CA 54.855 54.855 55.239 -0.384 RESID 78 (D): CB 41.116 41.116 40.436 0.680 RESID 78 (D): H 8.362 8.362 8.249 0.113 RESID 79 (T): N 113.276 113.276 119.087 -5.811 RESID 79 (T): HA 4.305 4.305 4.555 -0.250 RESID 79 (T): CA 62.124 62.124 61.992 0.132 RESID 79 (T): CB 69.634 69.634 68.966 0.668 RESID 79 (T): H 8.014 8.014 8.260 -0.246 RESID 80 (D): N 122.850 122.850 120.037 2.813 RESID 80 (D): HA 4.675 4.675 4.812 -0.137 RESID 80 (D): CA 54.655 54.655 54.110 0.545 RESID 80 (D): CB 41.424 41.424 41.493 -0.069 RESID 80 (D): H 8.316 8.316 8.566 -0.250 RESID 81 (S): N 116.864 116.864 115.884 0.980 RESID 81 (S): HA 4.429 4.429 4.260 0.169 RESID 81 (S): CA 59.337 59.337 60.328 -0.991 RESID 81 (S): CB 63.672 63.672 63.192 0.480 RESID 81 (S): H 8.391 8.391 8.049 0.342 RESID 82 (E): N 122.561 122.561 120.432 2.129 RESID 82 (E): HA 4.073 4.073 4.134 -0.061 RESID 82 (E): CA 59.179 59.179 59.373 -0.194 RESID 82 (E): CB 29.512 29.512 29.518 -0.006 RESID 82 (E): H 8.479 8.479 8.635 -0.156 RESID 83 (E): N 119.348 119.348 118.613 0.735 RESID 83 (E): HA 4.044 4.044 4.037 0.007 RESID 83 (E): CA 59.647 59.647 59.927 -0.280 RESID 83 (E): CB 29.531 29.531 29.111 0.420 RESID 83 (E): H 8.279 8.279 8.645 -0.366 RESID 84 (E): N 118.810 118.810 118.840 -0.030 RESID 84 (E): HA 4.113 4.113 4.122 -0.009 RESID 84 (E): CA 59.477 59.477 59.786 -0.309 RESID 84 (E): CB 29.669 29.669 29.347 0.322 RESID 84 (E): H 8.062 8.062 7.775 0.287 RESID 85 (I): N 122.019 122.019 120.481 1.538 RESID 85 (I): HA 3.918 3.918 3.960 -0.042 RESID 85 (I): CA 65.327 65.327 65.001 0.326 RESID 85 (I): CB 37.428 37.428 37.699 -0.271 RESID 85 (I): H 8.008 8.008 7.322 0.686 RESID 86 (R): N 121.851 121.851 119.589 2.262 RESID 86 (R): HA 4.166 4.166 4.113 0.053 RESID 86 (R): CA 60.026 60.026 59.999 0.027 RESID 86 (R): CB 29.967 29.967 30.048 -0.081 RESID 86 (R): H 8.446 8.446 8.804 -0.358 RESID 87 (E): N 118.621 118.621 119.992 -1.371 RESID 87 (E): HA 4.110 4.110 4.103 0.007 RESID 87 (E): CA 59.107 59.107 59.094 0.013 RESID 87 (E): CB 29.426 29.426 29.573 -0.147 RESID 87 (E): H 8.149 8.149 7.583 0.566 RESID 88 (A): N 121.741 121.741 122.497 -0.756 RESID 88 (A): HA 4.025 4.025 3.627 0.398 RESID 88 (A): CA 54.986 54.986 54.708 0.278 RESID 88 (A): CB 17.724 17.724 18.150 -0.426 RESID 88 (A): H 7.880 7.880 7.651 0.229 RESID 89 (F): N 118.057 118.057 118.828 -0.771 RESID 89 (F): HA 3.149 3.149 3.796 -0.647 RESID 89 (F): CA 62.366 62.366 62.068 0.298 RESID 89 (F): CB 39.337 39.337 39.016 0.321 RESID 89 (F): H 8.463 8.463 8.818 -0.355 RESID 90 (R): N 115.723 115.723 117.407 -1.684 RESID 90 (R): HA 3.892 3.892 4.051 -0.159 RESID 90 (R): CA 58.888 58.888 58.515 0.373 RESID 90 (R): CB 30.406 30.406 29.731 0.675 RESID 90 (R): H 7.775 7.775 7.586 0.189 RESID 91 (V): N 118.161 118.161 116.588 1.573 RESID 91 (V): HA 3.524 3.524 3.700 -0.176 RESID 91 (V): CA 65.596 65.596 64.808 0.788 RESID 91 (V): CB 31.544 31.544 31.586 -0.042 RESID 91 (V): H 7.484 7.484 6.900 0.584 RESID 92 (F): N 117.398 117.398 116.454 0.944 RESID 92 (F): HA 4.278 4.278 4.439 -0.161 RESID 92 (F): CA 58.681 58.681 56.852 1.829 RESID 92 (F): CB 39.854 39.854 39.014 0.840 RESID 92 (F): H 7.544 7.544 7.518 0.026 RESID 93 (D): N 117.503 117.503 120.615 -3.112 RESID 93 (D): HA 4.541 4.541 4.590 -0.049 RESID 93 (D): CA 52.182 52.182 54.183 -2.001 RESID 93 (D): CB 38.427 38.427 40.080 -1.653 RESID 93 (D): H 7.963 7.963 7.869 0.094 RESID 94 (K): N 125.976 125.976 125.332 0.644 RESID 94 (K): HA 3.906 3.906 4.197 -0.291 RESID 94 (K): CA 59.062 59.062 57.803 1.259 RESID 94 (K): CB 33.033 33.033 32.682 0.351 RESID 94 (K): H 7.585 7.585 8.267 -0.682 RESID 95 (D): N 114.100 114.100 115.389 -1.289 RESID 95 (D): HA 4.554 4.554 4.514 0.040 RESID 95 (D): CA 53.066 53.066 53.833 -0.767 RESID 95 (D): CB 39.749 39.749 40.281 -0.532 RESID 95 (D): H 8.186 8.186 8.034 0.152 RESID 96 (G): N 109.383 109.383 108.001 1.382 RESID 96 (G): CA 47.148 47.148 46.191 0.957 RESID 96 (G): H 7.809 7.809 7.790 0.018 RESID 97 (N): N 119.744 119.744 119.471 0.273 RESID 97 (N): HA 4.646 4.646 4.667 -0.021 RESID 97 (N): CA 52.655 52.655 52.892 -0.237 RESID 97 (N): CB 38.189 38.189 38.973 -0.784 RESID 97 (N): H 8.336 8.336 8.464 -0.128 RESID 98 (G): N 112.937 112.937 107.771 5.166 RESID 98 (G): CA 45.032 45.032 45.647 -0.615 RESID 98 (G): H 10.653 10.653 8.691 1.962 RESID 99 (Y): N 115.956 115.956 117.481 -1.525 RESID 99 (Y): HA 5.061 5.061 4.991 0.070 RESID 99 (Y): CA 56.189 56.189 57.592 -1.403 RESID 99 (Y): CB 43.044 43.044 42.434 0.610 RESID 99 (Y): H 7.630 7.630 8.459 -0.829 RESID 100 (I): N 127.360 127.360 123.826 3.534 RESID 100 (I): HA 4.784 4.784 4.652 0.132 RESID 100 (I): CA 61.019 61.019 60.202 0.817 RESID 100 (I): CB 38.985 38.985 40.684 -1.699 RESID 100 (I): H 10.174 10.174 8.979 1.195 RESID 101 (S): N 124.117 124.117 122.975 1.142 RESID 101 (S): HA 4.885 4.885 4.881 0.004 RESID 101 (S): CA 55.722 55.722 56.245 -0.523 RESID 101 (S): CB 66.631 66.631 65.767 0.864 RESID 101 (S): H 8.977 8.977 8.553 0.424 RESID 102 (A): N 123.057 123.057 123.373 -0.316 RESID 102 (A): HA 3.924 3.924 4.133 -0.209 RESID 102 (A): CA 55.954 55.954 55.385 0.569 RESID 102 (A): CB 17.891 17.891 18.413 -0.522 RESID 102 (A): H 9.261 9.261 8.931 0.330 RESID 103 (A): N 118.685 118.685 121.138 -2.453 RESID 103 (A): HA 4.024 4.024 4.072 -0.048 RESID 103 (A): CA 55.219 55.219 54.883 0.336 RESID 103 (A): CB 18.315 18.315 18.306 0.009 RESID 103 (A): H 8.271 8.271 7.727 0.544 RESID 104 (E): N 119.737 119.737 119.065 0.672 RESID 104 (E): HA 4.037 4.037 4.045 -0.008 RESID 104 (E): CA 59.250 59.250 59.363 -0.113 RESID 104 (E): CB 29.216 29.216 29.695 -0.479 RESID 104 (E): H 7.857 7.857 7.528 0.329 RESID 105 (L): N 122.037 122.037 121.123 0.914 RESID 105 (L): HA 4.036 4.036 3.923 0.113 RESID 105 (L): CA 58.052 58.052 58.206 -0.154 RESID 105 (L): CB 42.114 42.114 41.607 0.507 RESID 105 (L): H 8.685 8.685 8.294 0.391 RESID 106 (R): N 118.484 118.484 118.219 0.265 RESID 106 (R): HA 3.708 3.708 3.822 -0.114 RESID 106 (R): CA 60.030 60.030 59.849 0.181 RESID 106 (R): CB 30.317 30.317 29.989 0.328 RESID 106 (R): H 8.682 8.682 7.785 0.897 RESID 107 (H): N 118.917 118.917 119.209 -0.292 RESID 107 (H): HA 4.296 4.296 4.407 -0.111 RESID 107 (H): CA 59.842 59.842 59.033 0.809 RESID 107 (H): CB 30.576 30.576 29.445 1.131 RESID 107 (H): H 7.803 7.803 8.023 -0.220 RESID 108 (V): N 119.662 119.662 119.673 -0.011 RESID 108 (V): HA 3.458 3.458 3.411 0.047 RESID 108 (V): CA 66.452 66.452 66.320 0.133 RESID 108 (V): CB 31.593 31.593 31.525 0.068 RESID 108 (V): H 7.887 7.887 7.664 0.223 RESID 109 (M): N 115.981 115.981 117.984 -2.003 RESID 109 (M): HA 4.296 4.296 4.120 0.176 RESID 109 (M): CA 57.062 57.062 58.170 -1.108 RESID 109 (M): H 8.128 8.128 8.153 -0.025 RESID 110 (T): N 116.866 116.866 113.497 3.369 RESID 110 (T): HA 4.080 4.080 3.934 0.146 RESID 110 (T): CA 66.402 66.402 65.843 0.559 RESID 110 (T): CB 68.574 68.574 68.013 0.561 RESID 110 (T): H 8.302 8.302 8.618 -0.316 RESID 111 (N): N 122.811 122.811 120.456 2.355 RESID 111 (N): HA 4.445 4.445 4.529 -0.084 RESID 111 (N): CA 55.811 55.811 55.129 0.682 RESID 111 (N): CB 37.975 37.975 37.511 0.463 RESID 111 (N): H 7.849 7.849 7.662 0.187 RESID 112 (L): N 118.869 118.869 117.767 1.102 RESID 112 (L): HA 4.345 4.345 4.281 0.064 RESID 112 (L): CA 55.091 55.091 55.728 -0.637 RESID 112 (L): CB 42.080 42.080 42.326 -0.246 RESID 112 (L): H 7.666 7.666 7.778 -0.112 RESID 113 (G): N 107.124 107.124 106.388 0.736 RESID 113 (G): CA 45.416 45.416 44.441 0.975 RESID 113 (G): H 7.818 7.818 7.583 0.235 RESID 114 (E): N 120.113 120.113 121.298 -1.185 RESID 114 (E): HA 4.427 4.427 4.573 -0.146 RESID 114 (E): CA 54.596 54.596 53.607 0.989 RESID 114 (E): CB 30.710 30.710 30.989 -0.279 RESID 114 (E): H 7.895 7.895 7.761 0.134 RESID 115 (K): N 124.920 124.920 125.016 -0.096 RESID 115 (K): HA 4.380 4.380 4.269 0.111 RESID 115 (K): CA 55.393 55.393 57.325 -1.933 RESID 115 (K): CB 32.045 32.045 32.420 -0.375 RESID 115 (K): H 8.583 8.583 8.599 -0.016 RESID 116 (L): N 124.979 124.979 124.063 0.916 RESID 116 (L): HA 4.767 4.767 5.174 -0.407 RESID 116 (L): CA 54.081 54.081 52.761 1.320 RESID 116 (L): CB 44.532 44.532 46.190 -1.658 RESID 116 (L): H 8.082 8.082 8.049 0.033 RESID 117 (T): N 114.448 114.448 111.570 2.878 RESID 117 (T): HA 4.452 4.452 4.746 -0.294 RESID 117 (T): CA 60.690 60.690 59.901 0.789 RESID 117 (T): CB 71.051 71.051 71.710 -0.659 RESID 117 (T): H 9.172 9.172 8.426 0.746 RESID 118 (D): N 121.175 121.175 121.692 -0.517 RESID 118 (D): HA 4.213 4.213 4.275 -0.062 RESID 118 (D): CA 57.992 57.992 58.059 -0.066 RESID 118 (D): CB 39.670 39.670 40.470 -0.800 RESID 118 (D): H 8.889 8.889 8.834 0.055 RESID 119 (E): N 119.386 119.386 118.478 0.908 RESID 119 (E): HA 4.088 4.088 4.157 -0.069 RESID 119 (E): CA 60.013 60.013 58.758 1.255 RESID 119 (E): CB 29.172 29.172 29.436 -0.264 RESID 119 (E): H 8.665 8.665 8.572 0.093 RESID 120 (E): N 120.564 120.564 119.759 0.805 RESID 120 (E): HA 3.982 3.982 4.025 -0.043 RESID 120 (E): CA 59.252 59.252 59.091 0.161 RESID 120 (E): CB 30.760 30.760 29.731 1.029 RESID 120 (E): H 7.715 7.715 7.541 0.174 RESID 121 (V): N 120.955 120.955 118.867 2.088 RESID 121 (V): HA 3.456 3.456 3.623 -0.167 RESID 121 (V): CA 66.881 66.881 66.681 0.200 RESID 121 (V): CB 31.330 31.330 31.368 -0.038 RESID 121 (V): H 8.050 8.050 8.133 -0.083 RESID 122 (D): N 120.016 120.016 119.787 0.229 RESID 122 (D): HA 4.363 4.363 4.241 0.122 RESID 122 (D): CA 57.714 57.714 57.964 -0.250 RESID 122 (D): CB 40.453 40.453 40.794 -0.341 RESID 122 (D): H 7.980 7.980 7.715 0.265 RESID 123 (E): N 119.913 119.913 118.707 1.206 RESID 123 (E): HA 4.045 4.045 4.059 -0.013 RESID 123 (E): CA 59.305 59.305 58.923 0.382 RESID 123 (E): CB 29.279 29.279 29.353 -0.074 RESID 123 (E): H 8.033 8.033 7.926 0.107 RESID 124 (M): N 119.642 119.642 118.156 1.486 RESID 124 (M): HA 4.175 4.175 4.061 0.114 RESID 124 (M): CA 60.420 60.420 59.326 1.094 RESID 124 (M): CB 33.408 33.408 32.777 0.631 RESID 124 (M): H 7.930 7.930 7.768 0.162 RESID 125 (I): N 119.663 119.663 119.179 0.484 RESID 125 (I): HA 3.709 3.709 3.736 -0.027 RESID 125 (I): CA 64.339 64.339 64.014 0.325 RESID 125 (I): CB 36.335 36.335 36.578 -0.242 RESID 125 (I): H 8.147 8.147 7.963 0.184 RESID 126 (R): N 118.998 118.998 118.886 0.112 RESID 126 (R): HA 4.072 4.072 4.023 0.049 RESID 126 (R): CA 59.828 59.828 58.757 1.071 RESID 126 (R): CB 30.331 30.331 29.983 0.348 RESID 126 (R): H 8.431 8.431 8.163 0.268 RESID 127 (E): N 116.058 116.058 118.295 -2.237 RESID 127 (E): HA 3.984 3.984 4.149 -0.165 RESID 127 (E): CA 58.805 58.805 58.583 0.222 RESID 127 (E): CB 29.806 29.806 29.613 0.192 RESID 127 (E): H 7.899 7.899 7.705 0.194 RESID 128 (A): N 117.702 117.702 119.401 -1.699 RESID 128 (A): HA 4.453 4.453 4.144 0.309 RESID 128 (A): CA 51.720 51.720 53.359 -1.639 RESID 128 (A): CB 22.386 22.386 19.333 3.053 RESID 128 (A): H 7.222 7.222 7.473 -0.251 RESID 129 (D): N 117.996 117.996 119.448 -1.452 RESID 129 (D): HA 4.497 4.497 4.714 -0.217 RESID 129 (D): CA 54.336 54.336 54.080 0.256 RESID 129 (D): CB 40.682 40.682 39.595 1.087 RESID 129 (D): H 7.947 7.947 8.061 -0.114 RESID 130 (I): N 128.199 128.199 124.421 3.778 RESID 130 (I): HA 3.908 3.908 3.850 0.058 RESID 130 (I): CA 63.433 63.433 63.595 -0.162 RESID 130 (I): CB 38.738 38.738 38.529 0.209 RESID 130 (I): H 8.399 8.399 8.095 0.304 RESID 131 (D): N 116.628 116.628 117.644 -1.016 RESID 131 (D): HA 4.513 4.513 4.499 0.014 RESID 131 (D): CA 53.828 53.828 53.855 -0.027 RESID 131 (D): CB 39.989 39.989 40.362 -0.373 RESID 131 (D): H 8.258 8.258 8.319 -0.061 RESID 132 (G): N 108.616 108.616 108.992 -0.376 RESID 132 (G): CA 47.527 47.527 45.863 1.664 RESID 132 (G): H 7.559 7.559 7.703 -0.144 RESID 133 (D): N 120.901 120.901 118.756 2.145 RESID 133 (D): HA 4.478 4.478 4.533 -0.055 RESID 133 (D): CA 53.653 53.653 53.902 -0.249 RESID 133 (D): CB 40.271 40.271 41.778 -1.507 RESID 133 (D): H 8.340 8.340 8.729 -0.389 RESID 134 (G): N 112.918 112.918 108.905 4.013 RESID 134 (G): CA 45.868 45.868 44.958 0.910 RESID 134 (G): H 10.366 10.366 8.836 1.530 RESID 135 (Q): N 115.297 115.297 117.930 -2.633 RESID 135 (Q): HA 4.917 4.917 4.654 0.263 RESID 135 (Q): CA 53.227 53.227 54.852 -1.625 RESID 135 (Q): CB 32.342 32.342 33.489 -1.147 RESID 135 (Q): H 8.012 8.012 8.540 -0.528 RESID 136 (V): N 125.463 125.463 122.208 3.255 RESID 136 (V): HA 5.218 5.218 5.005 0.213 RESID 136 (V): CA 61.663 61.663 61.019 0.644 RESID 136 (V): CB 33.758 33.758 32.559 1.199 RESID 136 (V): H 9.133 9.133 8.755 0.378 RESID 137 (N): N 129.402 129.402 126.436 2.966 RESID 137 (N): HA 5.299 5.299 4.742 0.557 RESID 137 (N): CA 51.026 51.026 50.734 0.292 RESID 137 (N): CB 38.285 38.285 39.470 -1.185 RESID 137 (N): H 9.634 9.634 8.748 0.886 RESID 138 (Y): N 118.585 118.585 120.541 -1.956 RESID 138 (Y): HA 3.342 3.342 3.594 -0.252 RESID 138 (Y): CA 62.517 62.517 62.919 -0.402 RESID 138 (Y): CB 37.696 37.696 38.382 -0.686 RESID 138 (Y): H 8.400 8.400 8.810 -0.410 RESID 139 (E): N 118.692 118.692 118.877 -0.185 RESID 139 (E): HA 3.618 3.618 3.846 -0.228 RESID 139 (E): CA 60.314 60.314 60.145 0.169 RESID 139 (E): CB 29.000 29.000 29.200 -0.200 RESID 139 (E): H 8.095 8.095 8.896 -0.801 RESID 140 (E): N 119.980 119.980 119.240 0.740 RESID 140 (E): HA 3.905 3.905 4.117 -0.212 RESID 140 (E): CA 58.532 58.532 58.990 -0.458 RESID 140 (E): CB 29.707 29.707 29.778 -0.071 RESID 140 (E): H 8.759 8.759 8.578 0.181 RESID 141 (F): N 123.408 123.408 121.709 1.699 RESID 141 (F): HA 3.731 3.731 4.149 -0.418 RESID 141 (F): CA 61.983 61.983 61.455 0.528 RESID 141 (F): CB 40.173 40.173 39.258 0.915 RESID 141 (F): H 8.639 8.639 8.430 0.209 RESID 142 (V): N 119.839 119.839 118.820 1.019 RESID 142 (V): HA 3.044 3.044 3.512 -0.468 RESID 142 (V): CA 67.118 67.118 65.966 1.152 RESID 142 (V): CB 31.515 31.515 30.947 0.568 RESID 142 (V): H 8.781 8.781 8.566 0.215 RESID 143 (Q): N 118.240 118.240 119.101 -0.861 RESID 143 (Q): HA 3.802 3.802 3.940 -0.138 RESID 143 (Q): CA 58.817 58.817 58.777 0.040 RESID 143 (Q): CB 28.175 28.175 28.828 -0.653 RESID 143 (Q): H 7.491 7.491 7.341 0.150 RESID 144 (M): N 116.028 116.028 116.233 -0.205 RESID 144 (M): HA 4.145 4.145 4.194 -0.049 RESID 144 (M): CA 55.939 55.939 56.917 -0.978 RESID 144 (M): CB 31.345 31.345 32.498 -1.153 RESID 144 (M): H 7.176 7.176 8.048 -0.872 RESID 145 (M): N 116.272 116.272 115.997 0.275 RESID 145 (M): HA 4.301 4.301 4.281 0.020 RESID 145 (M): CA 55.416 55.416 57.007 -1.591 RESID 145 (M): CB 32.831 32.831 33.499 -0.668 RESID 145 (M): H 7.831 7.831 7.529 0.302 RESID 146 (T): N 110.389 110.389 114.370 -3.981 RESID 146 (T): HA 4.308 4.308 4.397 -0.089 RESID 146 (T): CA 61.942 61.942 61.913 0.029 RESID 146 (T): CB 70.244 70.244 69.052 1.192 RESID 146 (T): H 7.474 7.474 7.563 -0.089 RESID 147 (A): N 126.864 126.864 125.500 1.364 RESID 147 (A): HA 4.208 4.208 4.175 0.033 RESID 147 (A): CA 52.998 52.998 52.261 0.737 RESID 147 (A): CB 19.116 19.116 18.550 0.566 RESID 147 (A): H 7.622 7.622 7.193 0.429 N HA C CA CB H RESID 3 (Q): 1.276 -0.024 ----- -0.133 0.253 0.388 RESID 4 (L): 3.986 -0.014 ----- -0.075 0.285 -0.142 RESID 5 (T): 0.793 -0.075 ----- 0.172 -0.349 0.681 RESID 6 (E): -0.343 -0.067 ----- -0.075 -0.466 0.099 RESID 7 (E): 0.861 0.029 ----- 0.901 -0.474 0.859 RESID 8 (Q): 1.122 -0.495 ----- 0.628 0.712 0.089 RESID 9 (I): -1.330 -0.328 ----- 1.303 0.075 -0.148 RESID 10 (A): -0.799 0.143 ----- -0.417 -0.142 -0.258 RESID 11 (E): 1.186 0.128 ----- 0.445 -0.178 0.006 RESID 12 (F): 0.923 0.734 ----- -2.110 -1.185 0.959 RESID 13 (K): 4.302 -0.237 ----- 0.482 -0.171 0.384 RESID 14 (E): 2.302 -0.061 ----- 0.500 -0.151 -0.088 RESID 15 (A): 0.276 0.198 ----- 0.412 -0.495 0.270 RESID 16 (F): -0.294 -0.684 ----- 1.882 0.255 0.546 RESID 17 (S): -0.610 0.161 ----- 0.300 -0.207 0.090 RESID 18 (L): 0.854 -0.021 ----- 0.431 -0.347 0.034 RESID 19 (F): 0.372 -0.136 ----- 0.390 2.648 0.016 RESID 20 (D): -1.781 0.094 ----- -1.034 -0.948 0.416 RESID 21 (K): 0.593 -0.041 ----- 0.376 -0.049 -0.397 RESID 22 (D): -1.046 0.086 ----- -1.075 -0.548 -0.303 RESID 23 (G): 0.921 ----- ----- 0.983 ----- -0.138 RESID 24 (D): 1.223 0.006 ----- 0.056 -1.117 0.127 RESID 25 (G): 3.503 ----- ----- 0.033 ----- 1.328 RESID 26 (T): -1.765 0.152 ----- -0.728 1.431 -0.200 RESID 27 (I): -1.152 -0.051 ----- 0.711 1.011 0.686 RESID 28 (T): -1.726 -0.007 ----- -0.311 0.978 -0.838 RESID 29 (T): -0.613 -0.200 ----- -0.268 -0.604 0.449 RESID 30 (K): -0.887 -0.062 ----- 0.351 0.454 -0.099 RESID 31 (E): 1.927 -0.033 ----- 0.126 0.006 0.073 RESID 32 (L): -0.371 0.064 ----- 0.923 0.121 0.336 RESID 33 (G): 1.498 ----- ----- 0.710 ----- 0.471 RESID 34 (T): 0.178 -0.079 ----- -0.109 0.049 0.203 RESID 35 (V): 0.908 -0.121 ----- 0.500 0.263 0.033 RESID 36 (M): 0.480 -0.160 ----- 0.794 -0.396 0.664 RESID 37 (R): 0.063 0.652 ----- -0.658 -0.254 0.781 RESID 38 (S): 4.442 0.080 ----- 0.940 -0.132 0.111 RESID 39 (L): 0.563 0.033 ----- -0.920 -0.465 -0.142 RESID 40 (G): 1.197 ----- ----- 1.031 ----- 0.099 RESID 41 (Q): -1.205 -0.031 ----- -0.200 -1.404 -0.339 RESID 42 (N): -5.637 0.173 ----- 1.399 -0.021 0.031 RESID 43 (P): ----- 0.085 ----- -0.437 -0.751 ----- RESID 44 (T): -0.874 -0.031 ----- 0.501 -0.733 0.497 RESID 45 (E): -1.371 0.005 ----- -0.340 ----- -0.229 RESID 46 (A): 0.037 -0.091 ----- 0.623 0.019 0.075 RESID 47 (E): -1.154 -0.008 ----- 0.154 0.223 -0.008 RESID 48 (L): -0.210 0.103 ----- -0.305 0.490 -0.435 RESID 49 (Q): 0.559 -0.108 ----- -0.294 0.369 0.391 RESID 50 (D): 0.029 -0.052 ----- 0.642 -0.091 0.577 RESID 51 (M): 0.118 -0.378 ----- 0.816 -0.110 0.234 RESID 52 (I): -0.415 -0.113 ----- -0.252 -0.815 -0.548 RESID 53 (N): -0.066 0.020 ----- -0.097 -0.296 0.636 RESID 54 (E): -3.240 0.032 ----- 0.448 1.418 -0.499 RESID 55 (V): 0.470 0.025 ----- 0.162 1.482 0.066 RESID 56 (D): -0.423 -0.397 ----- 0.430 -0.273 -0.236 RESID 57 (A): 2.458 0.081 ----- 0.824 0.035 0.182 RESID 58 (D): -2.577 0.075 ----- -0.834 -0.819 0.064 RESID 59 (G): -0.581 ----- ----- 1.301 ----- -0.322 RESID 60 (N): 0.414 -0.142 ----- 0.380 -2.018 -0.444 RESID 61 (G): 3.801 ----- ----- 0.230 ----- 1.650 RESID 62 (T): -2.099 -0.169 ----- -0.568 -0.220 -0.616 RESID 63 (I): 0.492 0.503 ----- -1.605 0.474 0.059 RESID 64 (D): 1.029 0.335 ----- -2.154 -0.462 0.977 RESID 65 (F): -1.452 1.267 ----- 1.967 -0.585 0.547 RESID 66 (P): ----- 0.289 ----- 2.037 0.163 ----- RESID 67 (E): -0.873 0.016 ----- -0.631 0.901 0.287 RESID 68 (F): 4.387 -0.485 ----- 0.626 1.105 1.140 RESID 69 (L): -0.861 -0.475 ----- 0.109 -0.076 1.640 RESID 70 (T): 0.898 -0.034 ----- 0.359 -0.126 -0.361 RESID 71 (M): -0.701 -0.322 ----- -0.171 -1.234 -0.216 RESID 72 (M): -0.252 -0.287 ----- -2.308 -3.485 0.169 RESID 73 (A): -1.545 0.184 ----- -1.743 1.193 0.059 RESID 74 (R): -0.165 0.198 ----- -2.094 0.555 -0.945 RESID 76 (M): ----- 0.260 ----- -2.096 0.556 ----- RESID 77 (K): 3.559 0.032 ----- -0.390 0.437 0.783 RESID 78 (D): 1.167 0.090 ----- -0.384 0.680 0.113 RESID 79 (T): -5.811 -0.250 ----- 0.132 0.668 -0.246 RESID 80 (D): 2.813 -0.137 ----- 0.545 -0.069 -0.250 RESID 81 (S): 0.980 0.169 ----- -0.991 0.480 0.342 RESID 82 (E): 2.129 -0.061 ----- -0.194 -0.006 -0.156 RESID 83 (E): 0.735 0.007 ----- -0.280 0.420 -0.366 RESID 84 (E): -0.030 -0.009 ----- -0.309 0.322 0.287 RESID 85 (I): 1.538 -0.042 ----- 0.326 -0.271 0.686 RESID 86 (R): 2.262 0.053 ----- 0.027 -0.081 -0.358 RESID 87 (E): -1.371 0.007 ----- 0.013 -0.147 0.566 RESID 88 (A): -0.756 0.398 ----- 0.278 -0.426 0.229 RESID 89 (F): -0.771 -0.647 ----- 0.298 0.321 -0.355 RESID 90 (R): -1.684 -0.159 ----- 0.373 0.675 0.189 RESID 91 (V): 1.573 -0.176 ----- 0.788 -0.042 0.584 RESID 92 (F): 0.944 -0.161 ----- 1.829 0.840 0.026 RESID 93 (D): -3.112 -0.049 ----- -2.001 -1.653 0.094 RESID 94 (K): 0.644 -0.291 ----- 1.259 0.351 -0.682 RESID 95 (D): -1.289 0.040 ----- -0.767 -0.532 0.152 RESID 96 (G): 1.382 ----- ----- 0.957 ----- 0.018 RESID 97 (N): 0.273 -0.021 ----- -0.237 -0.784 -0.128 RESID 98 (G): 5.166 ----- ----- -0.615 ----- 1.962 RESID 99 (Y): -1.525 0.070 ----- -1.403 0.610 -0.829 RESID 100 (I): 3.534 0.132 ----- 0.817 -1.699 1.195 RESID 101 (S): 1.142 0.004 ----- -0.523 0.864 0.424 RESID 102 (A): -0.316 -0.209 ----- 0.569 -0.522 0.330 RESID 103 (A): -2.453 -0.048 ----- 0.336 0.009 0.544 RESID 104 (E): 0.672 -0.008 ----- -0.113 -0.479 0.329 RESID 105 (L): 0.914 0.113 ----- -0.154 0.507 0.391 RESID 106 (R): 0.265 -0.114 ----- 0.181 0.328 0.897 RESID 107 (H): -0.292 -0.111 ----- 0.809 1.131 -0.220 RESID 108 (V): -0.011 0.047 ----- 0.133 0.068 0.223 RESID 109 (M): -2.003 0.176 ----- -1.108 ----- -0.025 RESID 110 (T): 3.369 0.146 ----- 0.559 0.561 -0.316 RESID 111 (N): 2.355 -0.084 ----- 0.682 0.463 0.187 RESID 112 (L): 1.102 0.064 ----- -0.637 -0.246 -0.112 RESID 113 (G): 0.736 ----- ----- 0.975 ----- 0.235 RESID 114 (E): -1.185 -0.146 ----- 0.989 -0.279 0.134 RESID 115 (K): -0.096 0.111 ----- -1.933 -0.375 -0.016 RESID 116 (L): 0.916 -0.407 ----- 1.320 -1.658 0.033 RESID 117 (T): 2.878 -0.294 ----- 0.789 -0.659 0.746 RESID 118 (D): -0.517 -0.062 ----- -0.066 -0.800 0.055 RESID 119 (E): 0.908 -0.069 ----- 1.255 -0.264 0.093 RESID 120 (E): 0.805 -0.043 ----- 0.161 1.029 0.174 RESID 121 (V): 2.088 -0.167 ----- 0.200 -0.038 -0.083 RESID 122 (D): 0.229 0.122 ----- -0.250 -0.341 0.265 RESID 123 (E): 1.206 -0.013 ----- 0.382 -0.074 0.107 RESID 124 (M): 1.486 0.114 ----- 1.094 0.631 0.162 RESID 125 (I): 0.484 -0.027 ----- 0.325 -0.242 0.184 RESID 126 (R): 0.112 0.049 ----- 1.071 0.348 0.268 RESID 127 (E): -2.237 -0.165 ----- 0.222 0.192 0.194 RESID 128 (A): -1.699 0.309 ----- -1.639 3.053 -0.251 RESID 129 (D): -1.452 -0.217 ----- 0.256 1.087 -0.114 RESID 130 (I): 3.778 0.058 ----- -0.162 0.209 0.304 RESID 131 (D): -1.016 0.014 ----- -0.027 -0.373 -0.061 RESID 132 (G): -0.376 ----- ----- 1.664 ----- -0.144 RESID 133 (D): 2.145 -0.055 ----- -0.249 -1.507 -0.389 RESID 134 (G): 4.013 ----- ----- 0.910 ----- 1.530 RESID 135 (Q): -2.633 0.263 ----- -1.625 -1.147 -0.528 RESID 136 (V): 3.255 0.213 ----- 0.644 1.199 0.378 RESID 137 (N): 2.966 0.557 ----- 0.292 -1.185 0.886 RESID 138 (Y): -1.956 -0.252 ----- -0.402 -0.686 -0.410 RESID 139 (E): -0.185 -0.228 ----- 0.169 -0.200 -0.801 RESID 140 (E): 0.740 -0.212 ----- -0.458 -0.071 0.181 RESID 141 (F): 1.699 -0.418 ----- 0.528 0.915 0.209 RESID 142 (V): 1.019 -0.468 ----- 1.152 0.568 0.215 RESID 143 (Q): -0.861 -0.138 ----- 0.040 -0.653 0.150 RESID 144 (M): -0.205 -0.049 ----- -0.978 -1.153 -0.872 RESID 145 (M): 0.275 0.020 ----- -1.591 -0.668 0.302 RESID 146 (T): -3.981 -0.089 ----- 0.029 1.192 -0.089 RESID 147 (A): 1.364 0.033 ----- 0.737 0.566 0.429 DATA CS_STAT_INFO N RMS: 1.884 ppm Count: 141 Average Difference: -0.311 +/- 1.865 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 156 Average Difference: -0.004 +/- 0.255 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: 0.882 ppm Count: 145 Average Difference: -0.072 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 132 Average Difference: 0.023 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 141 Average Difference: -0.153 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.794 -0.154 RESID 2 (D): CA 54.613 54.613 53.347 1.266 RESID 2 (D): CB 41.351 41.351 42.117 -0.765 RESID 3 (Q): N 120.300 120.300 118.903 1.397 RESID 3 (Q): HA 4.373 4.373 4.286 0.087 RESID 3 (Q): CA 55.498 55.498 56.673 -1.175 RESID 3 (Q): CB 29.778 29.778 29.226 0.552 RESID 3 (Q): H 8.388 8.388 8.425 -0.037 RESID 4 (L): N 123.525 123.525 119.315 4.210 RESID 4 (L): HA 4.687 4.687 4.594 0.093 RESID 4 (L): CA 54.359 54.359 54.136 0.223 RESID 4 (L): CB 43.653 43.653 43.508 0.145 RESID 4 (L): H 8.299 8.299 7.825 0.474 RESID 5 (T): N 113.299 113.299 112.872 0.427 RESID 5 (T): HA 4.476 4.476 4.492 -0.016 RESID 5 (T): CA 60.463 60.463 59.777 0.686 RESID 5 (T): CB 71.250 71.250 71.131 0.119 RESID 5 (T): H 8.651 8.651 7.748 0.903 RESID 6 (E): N 120.620 120.620 121.249 -0.629 RESID 6 (E): HA 3.975 3.975 4.067 -0.092 RESID 6 (E): CA 59.935 59.935 60.019 -0.084 RESID 6 (E): CB 29.199 29.199 29.506 -0.307 RESID 6 (E): H 9.014 9.014 8.762 0.252 RESID 7 (E): N 119.586 119.586 117.341 2.245 RESID 7 (E): HA 4.068 4.068 3.993 0.075 RESID 7 (E): CA 59.943 59.943 59.226 0.717 RESID 7 (E): CB 29.078 29.078 29.337 -0.259 RESID 7 (E): H 8.713 8.713 8.745 -0.032 RESID 8 (Q): N 120.413 120.413 119.106 1.307 RESID 8 (Q): HA 3.825 3.825 4.027 -0.202 RESID 8 (Q): CA 58.775 58.775 58.199 0.577 RESID 8 (Q): CB 29.460 29.460 28.667 0.793 RESID 8 (Q): H 7.719 7.719 7.577 0.142 RESID 9 (I): N 119.362 119.362 120.659 -1.297 RESID 9 (I): HA 3.668 3.668 3.926 -0.258 RESID 9 (I): CA 66.235 66.235 64.936 1.298 RESID 9 (I): CB 37.821 37.821 37.885 -0.064 RESID 9 (I): H 8.267 8.267 8.532 -0.265 RESID 10 (A): N 121.321 121.321 121.791 -0.470 RESID 10 (A): HA 4.118 4.118 3.944 0.174 RESID 10 (A): CA 55.397 55.397 55.584 -0.187 RESID 10 (A): CB 17.796 17.796 18.097 -0.301 RESID 10 (A): H 8.023 8.023 8.338 -0.315 RESID 11 (E): N 119.865 119.865 118.389 1.476 RESID 11 (E): HA 4.141 4.141 4.072 0.069 RESID 11 (E): CA 59.411 59.411 59.245 0.166 RESID 11 (E): CB 29.208 29.208 29.170 0.038 RESID 11 (E): H 7.761 7.761 7.849 -0.088 RESID 12 (F): N 119.971 119.971 117.860 2.111 RESID 12 (F): HA 5.023 5.023 4.363 0.660 RESID 12 (F): CA 58.712 58.712 60.063 -1.351 RESID 12 (F): CB 37.517 37.517 38.905 -1.388 RESID 12 (F): H 8.479 8.479 7.194 1.285 RESID 13 (K): N 123.604 123.604 119.947 3.657 RESID 13 (K): HA 3.974 3.974 4.093 -0.119 RESID 13 (K): CA 59.956 59.956 59.632 0.324 RESID 13 (K): CB 31.778 31.778 32.350 -0.572 RESID 13 (K): H 9.222 9.222 8.853 0.369 RESID 14 (E): N 120.976 120.976 119.122 1.854 RESID 14 (E): HA 4.113 4.113 4.100 0.013 RESID 14 (E): CA 59.562 59.562 59.082 0.480 RESID 14 (E): CB 29.415 29.415 29.529 -0.114 RESID 14 (E): H 7.924 7.924 7.738 0.186 RESID 15 (A): N 122.303 122.303 121.874 0.429 RESID 15 (A): HA 4.324 4.324 4.147 0.177 RESID 15 (A): CA 55.138 55.138 54.781 0.357 RESID 15 (A): CB 18.002 18.002 18.323 -0.321 RESID 15 (A): H 7.990 7.990 7.525 0.465 RESID 16 (F): N 119.011 119.011 118.916 0.095 RESID 16 (F): HA 3.270 3.270 3.675 -0.405 RESID 16 (F): CA 61.988 61.988 61.347 0.641 RESID 16 (F): CB 39.906 39.906 39.024 0.882 RESID 16 (F): H 8.666 8.666 7.451 1.215 RESID 17 (S): N 113.988 113.988 113.215 0.773 RESID 17 (S): HA 4.086 4.086 4.175 -0.089 RESID 17 (S): CA 61.532 61.532 61.490 0.042 RESID 17 (S): CB 62.921 62.921 63.291 -0.370 RESID 17 (S): H 8.202 8.202 7.846 0.356 RESID 18 (L): N 120.913 120.913 119.745 1.168 RESID 18 (L): HA 3.950 3.950 4.045 -0.094 RESID 18 (L): CA 57.487 57.487 57.093 0.394 RESID 18 (L): CB 41.523 41.523 41.936 -0.413 RESID 18 (L): H 7.280 7.280 7.157 0.123 RESID 19 (F): N 113.613 113.613 114.234 -0.621 RESID 19 (F): HA 4.032 4.032 4.227 -0.195 RESID 19 (F): CA 59.406 59.406 60.153 -0.747 RESID 19 (F): CB 41.557 41.557 39.325 2.232 RESID 19 (F): H 7.070 7.070 7.438 -0.368 RESID 20 (D): N 117.393 117.393 118.693 -1.300 RESID 20 (D): HA 4.593 4.593 4.898 -0.305 RESID 20 (D): CA 52.468 52.468 53.616 -1.148 RESID 20 (D): CB 39.296 39.296 40.446 -1.150 RESID 20 (D): H 7.790 7.790 7.661 0.129 RESID 21 (K): N 124.292 124.292 125.691 -1.399 RESID 21 (K): HA 3.978 3.978 4.012 -0.034 RESID 21 (K): CA 58.320 58.320 58.457 -0.137 RESID 21 (K): CB 32.673 32.673 32.827 -0.154 RESID 21 (K): H 7.707 7.707 8.156 -0.449 RESID 22 (D): N 114.139 114.139 115.599 -1.460 RESID 22 (D): HA 4.580 4.580 4.525 0.055 RESID 22 (D): CA 52.791 52.791 53.816 -1.025 RESID 22 (D): CB 39.565 39.565 40.555 -0.990 RESID 22 (D): H 8.025 8.025 8.640 -0.615 RESID 23 (G): N 109.378 109.378 108.431 0.947 RESID 23 (G): CA 47.216 47.216 46.405 0.811 RESID 23 (G): H 7.661 7.661 7.656 0.005 RESID 24 (D): N 121.022 121.022 119.643 1.379 RESID 24 (D): HA 4.515 4.515 4.549 -0.034 RESID 24 (D): CA 53.678 53.678 53.512 0.166 RESID 24 (D): CB 40.503 40.503 41.392 -0.889 RESID 24 (D): H 8.466 8.466 8.631 -0.165 RESID 25 (G): N 112.810 112.810 109.044 3.766 RESID 25 (G): CA 45.346 45.346 45.259 0.087 RESID 25 (G): H 10.507 10.507 8.978 1.529 RESID 26 (T): N 112.094 112.094 113.395 -1.301 RESID 26 (T): HA 5.431 5.431 5.526 -0.095 RESID 26 (T): CA 59.576 59.576 60.248 -0.672 RESID 26 (T): CB 72.730 72.730 71.769 0.961 RESID 26 (T): H 8.191 8.191 8.476 -0.285 RESID 27 (I): N 126.447 126.447 128.188 -1.741 RESID 27 (I): HA 4.767 4.767 4.603 0.164 RESID 27 (I): CA 61.130 61.130 61.317 -0.187 RESID 27 (I): CB 39.988 39.988 38.453 1.535 RESID 27 (I): H 9.845 9.845 8.777 1.068 RESID 28 (T): N 116.315 116.315 117.929 -1.614 RESID 28 (T): HA 4.894 4.894 4.888 0.006 RESID 28 (T): CA 59.217 59.217 59.481 -0.264 RESID 28 (T): CB 72.480 72.480 71.837 0.643 RESID 28 (T): H 8.322 8.322 8.086 0.236 RESID 29 (T): N 112.270 112.270 113.770 -1.500 RESID 29 (T): HA 3.790 3.790 3.872 -0.082 RESID 29 (T): CA 66.207 66.207 67.065 -0.858 RESID 29 (T): CB 67.737 67.737 68.355 -0.618 RESID 29 (T): H 9.251 9.251 8.828 0.423 RESID 30 (K): N 121.127 121.127 121.905 -0.778 RESID 30 (K): HA 4.118 4.118 4.011 0.107 RESID 30 (K): CA 59.257 59.257 59.221 0.036 RESID 30 (K): CB 32.533 32.533 32.029 0.504 RESID 30 (K): H 7.569 7.569 8.233 -0.664 RESID 31 (E): N 121.876 121.876 119.046 2.830 RESID 31 (E): HA 4.016 4.016 4.111 -0.095 RESID 31 (E): CA 59.457 59.457 59.044 0.413 RESID 31 (E): CB 29.551 29.551 29.727 -0.176 RESID 31 (E): H 7.715 7.715 7.474 0.241 RESID 32 (L): N 120.674 120.674 121.338 -0.664 RESID 32 (L): HA 4.194 4.194 4.338 -0.144 RESID 32 (L): CA 58.187 58.187 57.512 0.675 RESID 32 (L): CB 42.156 42.156 41.568 0.588 RESID 32 (L): H 8.592 8.592 8.392 0.200 RESID 33 (G): N 106.859 106.859 106.105 0.754 RESID 33 (G): CA 48.227 48.227 47.233 0.994 RESID 33 (G): H 8.861 8.861 8.801 0.060 RESID 34 (T): N 118.512 118.512 119.155 -0.643 RESID 34 (T): HA 3.935 3.935 3.978 -0.043 RESID 34 (T): CA 66.964 66.964 67.331 -0.367 RESID 34 (T): CB 68.610 68.610 68.747 -0.137 RESID 34 (T): H 7.965 7.965 7.711 0.254 RESID 35 (V): N 122.456 122.456 121.078 1.378 RESID 35 (V): HA 3.571 3.571 3.523 0.048 RESID 35 (V): CA 66.559 66.559 66.834 -0.275 RESID 35 (V): CB 31.531 31.531 31.246 0.285 RESID 35 (V): H 7.532 7.532 7.558 -0.026 RESID 36 (M): N 118.015 118.015 116.313 1.702 RESID 36 (M): HA 3.899 3.899 4.091 -0.192 RESID 36 (M): CA 60.156 60.156 59.282 0.874 RESID 36 (M): CB 31.731 31.731 31.965 -0.234 RESID 36 (M): H 8.525 8.525 7.831 0.694 RESID 37 (R): N 119.604 119.604 119.269 0.335 RESID 37 (R): HA 4.781 4.781 4.165 0.616 RESID 37 (R): CA 59.256 59.256 59.687 -0.431 RESID 37 (R): CB 29.613 29.613 30.104 -0.491 RESID 37 (R): H 8.579 8.579 7.799 0.780 RESID 38 (S): N 119.543 119.543 115.038 4.505 RESID 38 (S): HA 4.396 4.396 4.264 0.132 RESID 38 (S): CA 61.758 61.758 61.102 0.656 RESID 38 (S): CB 62.691 62.691 62.891 -0.200 RESID 38 (S): H 7.939 7.939 7.681 0.258 RESID 39 (L): N 120.454 120.454 120.080 0.374 RESID 39 (L): HA 4.441 4.441 4.353 0.088 RESID 39 (L): CA 54.616 54.616 55.485 -0.869 RESID 39 (L): CB 42.130 42.130 42.245 -0.115 RESID 39 (L): H 7.394 7.394 7.649 -0.255 RESID 40 (G): N 107.378 107.378 105.531 1.847 RESID 40 (G): CA 45.615 45.615 44.457 1.158 RESID 40 (G): H 7.897 7.897 7.538 0.359 RESID 41 (Q): N 118.330 118.330 119.373 -1.043 RESID 41 (Q): HA 4.501 4.501 4.566 -0.065 RESID 41 (Q): CA 54.318 54.318 53.816 0.502 RESID 41 (Q): CB 30.494 30.494 30.957 -0.464 RESID 41 (Q): H 7.883 7.883 8.313 -0.430 RESID 42 (N): N 116.488 116.488 122.035 -5.547 RESID 42 (N): HA 5.212 5.212 5.050 0.162 RESID 42 (N): CA 51.128 51.128 49.696 1.432 RESID 42 (N): CB 39.171 39.171 38.804 0.367 RESID 42 (N): H 8.697 8.697 8.747 -0.050 RESID 43 (P): HA 4.784 4.784 4.765 0.019 RESID 43 (P): CA 62.322 62.322 62.885 -0.563 RESID 43 (P): CB 32.278 32.278 33.477 -1.199 RESID 44 (T): N 112.452 112.452 110.829 1.623 RESID 44 (T): HA 4.461 4.461 4.721 -0.260 RESID 44 (T): CA 60.411 60.411 59.325 1.086 RESID 44 (T): CB 71.068 71.068 71.778 -0.710 RESID 44 (T): H 8.678 8.678 8.148 0.530 RESID 45 (E): N 120.954 120.954 122.409 -1.455 RESID 45 (E): HA 4.010 4.010 4.087 -0.077 RESID 45 (E): CA 59.883 59.883 59.719 0.164 RESID 45 (E): H 8.803 8.803 9.132 -0.329 RESID 46 (A): N 120.643 120.643 121.717 -1.074 RESID 46 (A): HA 4.117 4.117 4.235 -0.118 RESID 46 (A): CA 55.013 55.013 54.637 0.376 RESID 46 (A): CB 18.173 18.173 18.203 -0.030 RESID 46 (A): H 8.272 8.272 8.241 0.031 RESID 47 (E): N 119.059 119.059 119.970 -0.911 RESID 47 (E): HA 4.035 4.035 4.103 -0.068 RESID 47 (E): CA 59.163 59.163 59.072 0.091 RESID 47 (E): CB 29.926 29.926 29.861 0.065 RESID 47 (E): H 7.686 7.686 7.666 0.020 RESID 48 (L): N 119.848 119.848 120.114 -0.266 RESID 48 (L): HA 4.025 4.025 3.950 0.075 RESID 48 (L): CA 57.841 57.841 58.107 -0.266 RESID 48 (L): CB 42.430 42.430 41.715 0.715 RESID 48 (L): H 8.036 8.036 8.538 -0.502 RESID 49 (Q): N 118.226 118.226 117.294 0.932 RESID 49 (Q): HA 3.803 3.803 3.929 -0.126 RESID 49 (Q): CA 58.561 58.561 58.747 -0.186 RESID 49 (Q): CB 28.242 28.242 27.982 0.260 RESID 49 (Q): H 8.323 8.323 7.880 0.443 RESID 50 (D): N 119.928 119.928 119.711 0.217 RESID 50 (D): HA 4.398 4.398 4.440 -0.042 RESID 50 (D): CA 57.609 57.609 56.875 0.734 RESID 50 (D): CB 40.633 40.633 40.946 -0.312 RESID 50 (D): H 8.147 8.147 7.583 0.564 RESID 51 (M): N 117.796 117.796 119.424 -1.628 RESID 51 (M): HA 4.050 4.050 3.883 0.167 RESID 51 (M): CA 59.555 59.555 59.945 -0.390 RESID 51 (M): CB 32.846 32.846 32.609 0.237 RESID 51 (M): H 7.814 7.814 7.686 0.128 RESID 52 (I): N 118.474 118.474 118.196 0.278 RESID 52 (I): HA 3.599 3.599 3.513 0.086 RESID 52 (I): CA 64.106 64.106 64.958 -0.852 RESID 52 (I): CB 37.059 37.059 37.397 -0.338 RESID 52 (I): H 7.685 7.685 7.971 -0.286 RESID 53 (N): N 118.591 118.591 117.485 1.106 RESID 53 (N): HA 4.417 4.417 4.507 -0.090 RESID 53 (N): CA 55.905 55.905 55.789 0.116 RESID 53 (N): CB 37.991 37.991 37.743 0.248 RESID 53 (N): H 8.786 8.786 7.996 0.790 RESID 54 (E): N 115.327 115.327 117.153 -1.826 RESID 54 (E): HA 4.048 4.048 4.166 -0.118 RESID 54 (E): CA 59.077 59.077 58.107 0.970 RESID 54 (E): CB 30.925 30.925 29.986 0.938 RESID 54 (E): H 7.368 7.368 7.794 -0.426 RESID 55 (V): N 111.285 111.285 110.255 1.030 RESID 55 (V): HA 4.227 4.227 4.233 -0.006 RESID 55 (V): CA 60.832 60.832 60.706 0.126 RESID 55 (V): CB 33.316 33.316 32.057 1.259 RESID 55 (V): H 7.133 7.133 7.347 -0.214 RESID 56 (D): N 121.291 121.291 121.626 -0.335 RESID 56 (D): HA 4.468 4.468 4.823 -0.355 RESID 56 (D): CA 53.700 53.700 53.175 0.525 RESID 56 (D): CB 40.583 40.583 40.328 0.256 RESID 56 (D): H 7.567 7.567 7.387 0.180 RESID 57 (A): N 131.432 131.432 130.131 1.301 RESID 57 (A): HA 4.229 4.229 4.175 0.054 RESID 57 (A): CA 54.355 54.355 53.779 0.576 RESID 57 (A): CB 19.695 19.695 19.947 -0.252 RESID 57 (A): H 8.064 8.064 8.137 -0.073 RESID 58 (D): N 114.063 114.063 116.736 -2.673 RESID 58 (D): HA 4.637 4.637 4.576 0.061 RESID 58 (D): CA 52.768 52.768 53.603 -0.835 RESID 58 (D): CB 39.848 39.848 40.721 -0.873 RESID 58 (D): H 8.211 8.211 8.255 -0.044 RESID 59 (G): N 108.646 108.646 109.332 -0.686 RESID 59 (G): CA 47.200 47.200 45.955 1.245 RESID 59 (G): H 7.584 7.584 7.972 -0.388 RESID 60 (N): N 118.886 118.886 118.628 0.258 RESID 60 (N): HA 4.620 4.620 4.758 -0.138 RESID 60 (N): CA 52.677 52.677 52.320 0.357 RESID 60 (N): CB 37.579 37.579 39.631 -2.052 RESID 60 (N): H 8.162 8.162 8.537 -0.375 RESID 61 (G): N 113.458 113.458 110.011 3.447 RESID 61 (G): CA 45.639 45.639 45.450 0.189 RESID 61 (G): H 10.568 10.568 8.945 1.623 RESID 62 (T): N 108.490 108.490 110.265 -1.775 RESID 62 (T): HA 4.800 4.800 5.254 -0.454 RESID 62 (T): CA 59.327 59.327 60.086 -0.759 RESID 62 (T): CB 72.409 72.409 72.305 0.104 RESID 62 (T): H 7.643 7.643 8.374 -0.731 RESID 63 (I): N 123.350 123.350 123.559 -0.209 RESID 63 (I): HA 5.214 5.214 4.711 0.503 RESID 63 (I): CA 59.051 59.051 58.827 0.224 RESID 63 (I): CB 39.605 39.605 37.089 2.516 RESID 63 (I): H 8.544 8.544 8.480 0.064 RESID 64 (D): N 128.480 128.480 129.189 -0.709 RESID 64 (D): HA 5.507 5.507 4.939 0.568 RESID 64 (D): CA 51.985 51.985 53.622 -1.637 RESID 64 (D): CB 42.203 42.203 41.955 0.248 RESID 64 (D): H 8.902 8.902 8.108 0.794 RESID 65 (F): N 118.622 118.622 120.263 -1.641 RESID 65 (F): HA 3.979 3.979 3.776 0.203 RESID 65 (F): CA 63.085 63.085 62.368 0.717 RESID 65 (F): CB 35.902 35.902 36.623 -0.722 RESID 65 (F): H 8.967 8.967 8.553 0.414 RESID 66 (P): HA 3.888 3.888 3.683 0.205 RESID 66 (P): CA 66.850 66.850 64.827 2.023 RESID 66 (P): CB 30.800 30.800 30.744 0.056 RESID 67 (E): N 118.243 118.243 119.217 -0.974 RESID 67 (E): HA 3.965 3.965 3.957 0.008 RESID 67 (E): CA 59.045 59.045 59.725 -0.680 RESID 67 (E): CB 29.874 29.874 28.958 0.916 RESID 67 (E): H 8.420 8.420 8.180 0.240 RESID 68 (F): N 124.020 124.020 119.636 4.384 RESID 68 (F): HA 3.785 3.785 4.295 -0.510 RESID 68 (F): CA 61.487 61.487 60.695 0.792 RESID 68 (F): CB 40.782 40.782 39.516 1.266 RESID 68 (F): H 8.638 8.638 7.582 1.056 RESID 69 (L): N 120.062 120.062 121.040 -0.978 RESID 69 (L): HA 3.368 3.368 3.940 -0.572 RESID 69 (L): CA 57.854 57.854 57.935 -0.081 RESID 69 (L): CB 41.385 41.385 41.333 0.052 RESID 69 (L): H 8.972 8.972 7.416 1.556 RESID 70 (T): N 115.488 115.488 114.465 1.023 RESID 70 (T): HA 3.697 3.697 3.830 -0.133 RESID 70 (T): CA 66.558 66.558 66.117 0.441 RESID 70 (T): CB 68.396 68.396 68.629 -0.233 RESID 70 (T): H 7.855 7.855 8.394 -0.539 RESID 71 (M): N 119.627 119.627 119.771 -0.144 RESID 71 (M): HA 3.757 3.757 4.122 -0.365 RESID 71 (M): CA 58.334 58.334 58.454 -0.120 RESID 71 (M): CB 30.736 30.736 31.847 -1.111 RESID 71 (M): H 7.155 7.155 7.352 -0.197 RESID 72 (M): N 116.046 116.046 117.011 -0.965 RESID 72 (M): HA 3.977 3.977 4.214 -0.237 RESID 72 (M): CA 55.138 55.138 57.308 -2.170 RESID 72 (M): CB 29.103 29.103 32.626 -3.523 RESID 72 (M): H 7.646 7.646 7.412 0.234 RESID 73 (A): N 120.685 120.685 121.801 -1.116 RESID 73 (A): HA 4.182 4.182 4.058 0.124 RESID 73 (A): CA 53.100 53.100 54.437 -1.337 RESID 73 (A): CB 19.292 19.292 18.257 1.035 RESID 73 (A): H 8.080 8.080 8.311 -0.231 RESID 74 (R): N 118.501 118.501 118.674 -0.173 RESID 74 (R): HA 4.188 4.188 3.971 0.217 RESID 74 (R): CA 56.977 56.977 58.656 -1.679 RESID 74 (R): CB 30.517 30.517 29.983 0.534 RESID 74 (R): H 7.367 7.367 8.127 -0.760 RESID 76 (M): HA 4.413 4.413 4.196 0.217 RESID 76 (M): CA 55.804 55.804 57.794 -1.990 RESID 76 (M): CB 33.291 33.291 33.163 0.128 RESID 77 (K): N 121.563 121.563 116.385 5.178 RESID 77 (K): HA 4.321 4.321 4.407 -0.086 RESID 77 (K): CA 56.418 56.418 55.361 1.057 RESID 77 (K): CB 33.251 33.251 34.919 -1.668 RESID 77 (K): H 8.253 8.253 7.535 0.718 RESID 78 (D): N 121.953 121.953 119.665 2.288 RESID 78 (D): HA 4.618 4.618 4.378 0.240 RESID 78 (D): CA 54.855 54.855 55.241 -0.386 RESID 78 (D): CB 41.116 41.116 40.624 0.492 RESID 78 (D): H 8.362 8.362 8.367 -0.005 RESID 79 (T): N 113.276 113.276 114.855 -1.579 RESID 79 (T): HA 4.305 4.305 4.375 -0.070 RESID 79 (T): CA 62.124 62.124 62.328 -0.204 RESID 79 (T): CB 69.634 69.634 68.944 0.690 RESID 79 (T): H 8.014 8.014 7.980 0.034 RESID 80 (D): N 122.850 122.850 123.017 -0.167 RESID 80 (D): HA 4.675 4.675 4.571 0.104 RESID 80 (D): CA 54.655 54.655 55.345 -0.690 RESID 80 (D): CB 41.424 41.424 40.822 0.602 RESID 80 (D): H 8.316 8.316 8.321 -0.005 RESID 81 (S): N 116.864 116.864 118.189 -1.325 RESID 81 (S): HA 4.429 4.429 4.039 0.390 RESID 81 (S): CA 59.337 59.337 61.851 -2.514 RESID 81 (S): CB 63.672 63.672 62.922 0.750 RESID 81 (S): H 8.391 8.391 8.576 -0.185 RESID 82 (E): N 122.561 122.561 121.685 0.876 RESID 82 (E): HA 4.073 4.073 3.931 0.142 RESID 82 (E): CA 59.179 59.179 60.387 -1.208 RESID 82 (E): CB 29.512 29.512 29.163 0.349 RESID 82 (E): H 8.479 8.479 8.805 -0.326 RESID 83 (E): N 119.348 119.348 118.240 1.108 RESID 83 (E): HA 4.044 4.044 4.061 -0.017 RESID 83 (E): CA 59.647 59.647 59.162 0.485 RESID 83 (E): CB 29.531 29.531 29.070 0.462 RESID 83 (E): H 8.279 8.279 8.594 -0.315 RESID 84 (E): N 118.810 118.810 119.946 -1.136 RESID 84 (E): HA 4.113 4.113 4.099 0.014 RESID 84 (E): CA 59.477 59.477 59.495 -0.018 RESID 84 (E): CB 29.669 29.669 29.386 0.283 RESID 84 (E): H 8.062 8.062 8.194 -0.132 RESID 85 (I): N 122.019 122.019 120.442 1.577 RESID 85 (I): HA 3.918 3.918 4.012 -0.094 RESID 85 (I): CA 65.327 65.327 65.306 0.021 RESID 85 (I): CB 37.428 37.428 38.107 -0.679 RESID 85 (I): H 8.008 8.008 8.221 -0.213 RESID 86 (R): N 121.851 121.851 120.016 1.835 RESID 86 (R): HA 4.166 4.166 4.129 0.037 RESID 86 (R): CA 60.026 60.026 59.881 0.145 RESID 86 (R): CB 29.967 29.967 30.064 -0.098 RESID 86 (R): H 8.446 8.446 8.449 -0.003 RESID 87 (E): N 118.621 118.621 119.737 -1.116 RESID 87 (E): HA 4.110 4.110 4.073 0.037 RESID 87 (E): CA 59.107 59.107 59.415 -0.308 RESID 87 (E): CB 29.426 29.426 29.442 -0.016 RESID 87 (E): H 8.149 8.149 8.185 -0.036 RESID 88 (A): N 121.741 121.741 122.584 -0.843 RESID 88 (A): HA 4.025 4.025 3.651 0.374 RESID 88 (A): CA 54.986 54.986 54.865 0.121 RESID 88 (A): CB 17.724 17.724 18.202 -0.478 RESID 88 (A): H 7.880 7.880 7.630 0.250 RESID 89 (F): N 118.057 118.057 119.181 -1.124 RESID 89 (F): HA 3.149 3.149 3.803 -0.654 RESID 89 (F): CA 62.366 62.366 61.650 0.716 RESID 89 (F): CB 39.337 39.337 39.024 0.313 RESID 89 (F): H 8.463 8.463 8.166 0.297 RESID 90 (R): N 115.723 115.723 118.415 -2.692 RESID 90 (R): HA 3.892 3.892 3.850 0.042 RESID 90 (R): CA 58.888 58.888 59.283 -0.395 RESID 90 (R): CB 30.406 30.406 30.285 0.121 RESID 90 (R): H 7.775 7.775 7.500 0.275 RESID 91 (V): N 118.161 118.161 117.390 0.771 RESID 91 (V): HA 3.524 3.524 3.589 -0.065 RESID 91 (V): CA 65.596 65.596 66.042 -0.446 RESID 91 (V): CB 31.544 31.544 31.536 0.008 RESID 91 (V): H 7.484 7.484 7.485 -0.001 RESID 92 (F): N 117.398 117.398 114.526 2.872 RESID 92 (F): HA 4.278 4.278 4.211 0.067 RESID 92 (F): CA 58.681 58.681 57.869 0.812 RESID 92 (F): CB 39.854 39.854 38.357 1.497 RESID 92 (F): H 7.544 7.544 7.338 0.206 RESID 93 (D): N 117.503 117.503 119.781 -2.278 RESID 93 (D): HA 4.541 4.541 4.403 0.138 RESID 93 (D): CA 52.182 52.182 53.919 -1.737 RESID 93 (D): CB 38.427 38.427 39.950 -1.522 RESID 93 (D): H 7.963 7.963 7.658 0.305 RESID 94 (K): N 125.976 125.976 124.904 1.072 RESID 94 (K): HA 3.906 3.906 4.092 -0.186 RESID 94 (K): CA 59.062 59.062 57.915 1.147 RESID 94 (K): CB 33.033 33.033 32.807 0.226 RESID 94 (K): H 7.585 7.585 7.973 -0.388 RESID 95 (D): N 114.100 114.100 115.183 -1.083 RESID 95 (D): HA 4.554 4.554 4.490 0.064 RESID 95 (D): CA 53.066 53.066 53.646 -0.580 RESID 95 (D): CB 39.749 39.749 40.345 -0.596 RESID 95 (D): H 8.186 8.186 7.922 0.264 RESID 96 (G): N 109.383 109.383 108.217 1.166 RESID 96 (G): CA 47.148 47.148 46.075 1.073 RESID 96 (G): H 7.809 7.809 7.726 0.083 RESID 97 (N): N 119.744 119.744 119.278 0.466 RESID 97 (N): HA 4.646 4.646 4.645 0.001 RESID 97 (N): CA 52.655 52.655 52.776 -0.121 RESID 97 (N): CB 38.189 38.189 38.939 -0.750 RESID 97 (N): H 8.336 8.336 8.614 -0.278 RESID 98 (G): N 112.937 112.937 107.457 5.480 RESID 98 (G): CA 45.032 45.032 45.521 -0.489 RESID 98 (G): H 10.653 10.653 8.650 2.003 RESID 99 (Y): N 115.956 115.956 117.760 -1.804 RESID 99 (Y): HA 5.061 5.061 4.965 0.096 RESID 99 (Y): CA 56.189 56.189 57.536 -1.347 RESID 99 (Y): CB 43.044 43.044 42.735 0.309 RESID 99 (Y): H 7.630 7.630 8.410 -0.780 RESID 100 (I): N 127.360 127.360 122.690 4.670 RESID 100 (I): HA 4.784 4.784 4.646 0.138 RESID 100 (I): CA 61.019 61.019 60.174 0.845 RESID 100 (I): CB 38.985 38.985 40.540 -1.555 RESID 100 (I): H 10.174 10.174 8.998 1.176 RESID 101 (S): N 124.117 124.117 122.463 1.654 RESID 101 (S): HA 4.885 4.885 4.991 -0.106 RESID 101 (S): CA 55.722 55.722 55.577 0.145 RESID 101 (S): CB 66.631 66.631 66.629 0.002 RESID 101 (S): H 8.977 8.977 8.148 0.829 RESID 102 (A): N 123.057 123.057 123.622 -0.565 RESID 102 (A): HA 3.924 3.924 4.146 -0.222 RESID 102 (A): CA 55.954 55.954 54.792 1.162 RESID 102 (A): CB 17.891 17.891 18.453 -0.562 RESID 102 (A): H 9.261 9.261 8.980 0.280 RESID 103 (A): N 118.685 118.685 121.407 -2.722 RESID 103 (A): HA 4.024 4.024 4.094 -0.070 RESID 103 (A): CA 55.219 55.219 54.875 0.344 RESID 103 (A): CB 18.315 18.315 18.555 -0.240 RESID 103 (A): H 8.271 8.271 7.754 0.517 RESID 104 (E): N 119.737 119.737 119.137 0.600 RESID 104 (E): HA 4.037 4.037 4.073 -0.036 RESID 104 (E): CA 59.250 59.250 58.817 0.433 RESID 104 (E): CB 29.216 29.216 29.685 -0.469 RESID 104 (E): H 7.857 7.857 7.523 0.334 RESID 105 (L): N 122.037 122.037 120.440 1.597 RESID 105 (L): HA 4.036 4.036 3.902 0.134 RESID 105 (L): CA 58.052 58.052 57.810 0.242 RESID 105 (L): CB 42.114 42.114 41.826 0.288 RESID 105 (L): H 8.685 8.685 8.607 0.078 RESID 106 (R): N 118.484 118.484 118.544 -0.060 RESID 106 (R): HA 3.708 3.708 3.827 -0.119 RESID 106 (R): CA 60.030 60.030 60.125 -0.095 RESID 106 (R): CB 30.317 30.317 29.808 0.508 RESID 106 (R): H 8.682 8.682 7.615 1.067 RESID 107 (H): N 118.917 118.917 117.328 1.589 RESID 107 (H): HA 4.296 4.296 4.317 -0.021 RESID 107 (H): CA 59.842 59.842 59.525 0.317 RESID 107 (H): CB 30.576 30.576 29.443 1.133 RESID 107 (H): H 7.803 7.803 7.887 -0.084 RESID 108 (V): N 119.662 119.662 119.445 0.217 RESID 108 (V): HA 3.458 3.458 3.799 -0.341 RESID 108 (V): CA 66.452 66.452 66.259 0.193 RESID 108 (V): CB 31.593 31.593 31.248 0.345 RESID 108 (V): H 7.887 7.887 7.288 0.599 RESID 109 (M): N 115.981 115.981 117.328 -1.347 RESID 109 (M): HA 4.296 4.296 4.141 0.155 RESID 109 (M): CA 57.062 57.062 58.390 -1.328 RESID 109 (M): H 8.128 8.128 7.863 0.265 RESID 110 (T): N 116.866 116.866 115.314 1.552 RESID 110 (T): HA 4.080 4.080 4.051 0.029 RESID 110 (T): CA 66.402 66.402 65.987 0.415 RESID 110 (T): CB 68.574 68.574 67.906 0.668 RESID 110 (T): H 8.302 8.302 7.869 0.433 RESID 111 (N): N 122.811 122.811 120.589 2.222 RESID 111 (N): HA 4.445 4.445 4.511 -0.066 RESID 111 (N): CA 55.811 55.811 55.545 0.266 RESID 111 (N): CB 37.975 37.975 38.371 -0.396 RESID 111 (N): H 7.849 7.849 7.751 0.098 RESID 112 (L): N 118.869 118.869 117.877 0.992 RESID 112 (L): HA 4.345 4.345 4.423 -0.078 RESID 112 (L): CA 55.091 55.091 55.626 -0.534 RESID 112 (L): CB 42.080 42.080 42.462 -0.382 RESID 112 (L): H 7.666 7.666 7.523 0.143 RESID 113 (G): N 107.124 107.124 106.639 0.485 RESID 113 (G): CA 45.416 45.416 44.481 0.935 RESID 113 (G): H 7.818 7.818 7.700 0.118 RESID 114 (E): N 120.113 120.113 120.735 -0.622 RESID 114 (E): HA 4.427 4.427 4.585 -0.158 RESID 114 (E): CA 54.596 54.596 54.280 0.316 RESID 114 (E): CB 30.710 30.710 31.191 -0.481 RESID 114 (E): H 7.895 7.895 7.756 0.139 RESID 115 (K): N 124.920 124.920 126.297 -1.377 RESID 115 (K): HA 4.380 4.380 4.316 0.064 RESID 115 (K): CA 55.393 55.393 56.121 -0.728 RESID 115 (K): CB 32.045 32.045 32.675 -0.630 RESID 115 (K): H 8.583 8.583 8.542 0.041 RESID 116 (L): N 124.979 124.979 125.197 -0.218 RESID 116 (L): HA 4.767 4.767 4.966 -0.199 RESID 116 (L): CA 54.081 54.081 53.551 0.530 RESID 116 (L): CB 44.532 44.532 44.470 0.062 RESID 116 (L): H 8.082 8.082 8.349 -0.267 RESID 117 (T): N 114.448 114.448 113.856 0.592 RESID 117 (T): HA 4.452 4.452 4.398 0.054 RESID 117 (T): CA 60.690 60.690 60.463 0.227 RESID 117 (T): CB 71.051 71.051 70.252 0.799 RESID 117 (T): H 9.172 9.172 8.146 1.026 RESID 118 (D): N 121.175 121.175 119.540 1.635 RESID 118 (D): HA 4.213 4.213 4.369 -0.156 RESID 118 (D): CA 57.992 57.992 57.822 0.170 RESID 118 (D): CB 39.670 39.670 40.393 -0.723 RESID 118 (D): H 8.889 8.889 8.807 0.082 RESID 119 (E): N 119.386 119.386 119.225 0.161 RESID 119 (E): HA 4.088 4.088 4.113 -0.025 RESID 119 (E): CA 60.013 60.013 58.791 1.222 RESID 119 (E): CB 29.172 29.172 29.622 -0.449 RESID 119 (E): H 8.665 8.665 8.044 0.621 RESID 120 (E): N 120.564 120.564 119.959 0.605 RESID 120 (E): HA 3.982 3.982 4.137 -0.155 RESID 120 (E): CA 59.252 59.252 59.209 0.043 RESID 120 (E): CB 30.760 30.760 29.823 0.937 RESID 120 (E): H 7.715 7.715 7.524 0.191 RESID 121 (V): N 120.955 120.955 117.549 3.406 RESID 121 (V): HA 3.456 3.456 3.847 -0.391 RESID 121 (V): CA 66.881 66.881 65.767 1.114 RESID 121 (V): CB 31.330 31.330 31.293 0.037 RESID 121 (V): H 8.050 8.050 8.324 -0.274 RESID 122 (D): N 120.016 120.016 120.016 0.000 RESID 122 (D): HA 4.363 4.363 4.464 -0.101 RESID 122 (D): CA 57.714 57.714 57.388 0.326 RESID 122 (D): CB 40.453 40.453 41.273 -0.820 RESID 122 (D): H 7.980 7.980 7.723 0.257 RESID 123 (E): N 119.913 119.913 120.784 -0.871 RESID 123 (E): HA 4.045 4.045 3.984 0.061 RESID 123 (E): CA 59.305 59.305 59.381 -0.076 RESID 123 (E): CB 29.279 29.279 29.466 -0.188 RESID 123 (E): H 8.033 8.033 7.702 0.332 RESID 124 (M): N 119.642 119.642 115.826 3.816 RESID 124 (M): HA 4.175 4.175 4.175 -0.000 RESID 124 (M): CA 60.420 60.420 58.979 1.441 RESID 124 (M): CB 33.408 33.408 32.439 0.969 RESID 124 (M): H 7.930 7.930 7.350 0.580 RESID 125 (I): N 119.663 119.663 120.418 -0.755 RESID 125 (I): HA 3.709 3.709 3.727 -0.018 RESID 125 (I): CA 64.339 64.339 63.870 0.469 RESID 125 (I): CB 36.335 36.335 36.540 -0.205 RESID 125 (I): H 8.147 8.147 7.585 0.562 RESID 126 (R): N 118.998 118.998 119.002 -0.004 RESID 126 (R): HA 4.072 4.072 3.959 0.113 RESID 126 (R): CA 59.828 59.828 59.432 0.396 RESID 126 (R): CB 30.331 30.331 30.223 0.108 RESID 126 (R): H 8.431 8.431 7.864 0.567 RESID 127 (E): N 116.058 116.058 118.492 -2.434 RESID 127 (E): HA 3.984 3.984 4.150 -0.166 RESID 127 (E): CA 58.805 58.805 58.600 0.205 RESID 127 (E): CB 29.806 29.806 29.628 0.178 RESID 127 (E): H 7.899 7.899 7.701 0.198 RESID 128 (A): N 117.702 117.702 119.108 -1.406 RESID 128 (A): HA 4.453 4.453 4.194 0.259 RESID 128 (A): CA 51.720 51.720 53.063 -1.343 RESID 128 (A): CB 22.386 22.386 19.581 2.805 RESID 128 (A): H 7.222 7.222 7.443 -0.221 RESID 129 (D): N 117.996 117.996 119.648 -1.652 RESID 129 (D): HA 4.497 4.497 4.716 -0.219 RESID 129 (D): CA 54.336 54.336 54.059 0.277 RESID 129 (D): CB 40.682 40.682 39.575 1.107 RESID 129 (D): H 7.947 7.947 8.074 -0.127 RESID 130 (I): N 128.199 128.199 124.331 3.868 RESID 130 (I): HA 3.908 3.908 3.849 0.059 RESID 130 (I): CA 63.433 63.433 63.588 -0.155 RESID 130 (I): CB 38.738 38.738 38.492 0.246 RESID 130 (I): H 8.399 8.399 8.106 0.293 RESID 131 (D): N 116.628 116.628 117.586 -0.958 RESID 131 (D): HA 4.513 4.513 4.499 0.014 RESID 131 (D): CA 53.828 53.828 53.799 0.029 RESID 131 (D): CB 39.989 39.989 40.343 -0.354 RESID 131 (D): H 8.258 8.258 8.095 0.163 RESID 132 (G): N 108.616 108.616 108.430 0.186 RESID 132 (G): CA 47.527 47.527 46.060 1.466 RESID 132 (G): H 7.559 7.559 7.657 -0.098 RESID 133 (D): N 120.901 120.901 119.943 0.958 RESID 133 (D): HA 4.478 4.478 4.559 -0.081 RESID 133 (D): CA 53.653 53.653 53.734 -0.081 RESID 133 (D): CB 40.271 40.271 41.406 -1.135 RESID 133 (D): H 8.340 8.340 8.710 -0.370 RESID 134 (G): N 112.918 112.918 109.122 3.796 RESID 134 (G): CA 45.868 45.868 44.961 0.907 RESID 134 (G): H 10.366 10.366 8.822 1.544 RESID 135 (Q): N 115.297 115.297 117.711 -2.414 RESID 135 (Q): HA 4.917 4.917 4.661 0.256 RESID 135 (Q): CA 53.227 53.227 54.901 -1.674 RESID 135 (Q): CB 32.342 32.342 33.572 -1.230 RESID 135 (Q): H 8.012 8.012 8.510 -0.498 RESID 136 (V): N 125.463 125.463 121.961 3.502 RESID 136 (V): HA 5.218 5.218 5.033 0.185 RESID 136 (V): CA 61.663 61.663 60.923 0.740 RESID 136 (V): CB 33.758 33.758 32.868 0.890 RESID 136 (V): H 9.133 9.133 8.712 0.421 RESID 137 (N): N 129.402 129.402 125.972 3.430 RESID 137 (N): HA 5.299 5.299 4.642 0.657 RESID 137 (N): CA 51.026 51.026 50.633 0.393 RESID 137 (N): CB 38.285 38.285 39.388 -1.103 RESID 137 (N): H 9.634 9.634 8.619 1.015 RESID 138 (Y): N 118.585 118.585 122.319 -3.734 RESID 138 (Y): HA 3.342 3.342 3.327 0.015 RESID 138 (Y): CA 62.517 62.517 63.560 -1.043 RESID 138 (Y): CB 37.696 37.696 38.246 -0.550 RESID 138 (Y): H 8.400 8.400 8.632 -0.232 RESID 139 (E): N 118.692 118.692 118.972 -0.280 RESID 139 (E): HA 3.618 3.618 3.704 -0.086 RESID 139 (E): CA 60.314 60.314 59.864 0.450 RESID 139 (E): CB 29.000 29.000 29.081 -0.081 RESID 139 (E): H 8.095 8.095 8.491 -0.396 RESID 140 (E): N 119.980 119.980 119.473 0.507 RESID 140 (E): HA 3.905 3.905 4.010 -0.105 RESID 140 (E): CA 58.532 58.532 59.088 -0.556 RESID 140 (E): CB 29.707 29.707 29.653 0.054 RESID 140 (E): H 8.759 8.759 8.586 0.173 RESID 141 (F): N 123.408 123.408 121.415 1.993 RESID 141 (F): HA 3.731 3.731 4.125 -0.394 RESID 141 (F): CA 61.983 61.983 61.618 0.365 RESID 141 (F): CB 40.173 40.173 39.385 0.788 RESID 141 (F): H 8.639 8.639 8.496 0.143 RESID 142 (V): N 119.839 119.839 118.885 0.954 RESID 142 (V): HA 3.044 3.044 3.382 -0.338 RESID 142 (V): CA 67.118 67.118 66.246 0.872 RESID 142 (V): CB 31.515 31.515 30.592 0.923 RESID 142 (V): H 8.781 8.781 8.563 0.218 RESID 143 (Q): N 118.240 118.240 117.973 0.267 RESID 143 (Q): HA 3.802 3.802 3.977 -0.175 RESID 143 (Q): CA 58.817 58.817 58.003 0.814 RESID 143 (Q): CB 28.175 28.175 28.193 -0.018 RESID 143 (Q): H 7.491 7.491 7.368 0.123 RESID 144 (M): N 116.028 116.028 119.044 -3.016 RESID 144 (M): HA 4.145 4.145 4.114 0.031 RESID 144 (M): CA 55.939 55.939 57.498 -1.559 RESID 144 (M): CB 31.345 31.345 32.358 -1.013 RESID 144 (M): H 7.176 7.176 7.552 -0.376 RESID 145 (M): N 116.272 116.272 118.528 -2.256 RESID 145 (M): HA 4.301 4.301 4.118 0.183 RESID 145 (M): CA 55.416 55.416 58.052 -2.636 RESID 145 (M): CB 32.831 32.831 33.090 -0.259 RESID 145 (M): H 7.831 7.831 8.039 -0.208 RESID 146 (T): N 110.389 110.389 112.798 -2.409 RESID 146 (T): HA 4.308 4.308 4.433 -0.125 RESID 146 (T): CA 61.942 61.942 61.687 0.255 RESID 146 (T): CB 70.244 70.244 69.038 1.206 RESID 146 (T): H 7.474 7.474 7.588 -0.114 RESID 147 (A): N 126.864 126.864 125.160 1.704 RESID 147 (A): HA 4.208 4.208 4.336 -0.128 RESID 147 (A): CA 52.998 52.998 52.560 0.438 RESID 147 (A): CB 19.116 19.116 20.161 -1.045 RESID 147 (A): H 7.622 7.622 7.347 0.275 N HA C CA CB H RESID 3 (Q): 1.397 0.087 ----- -1.175 0.552 -0.037 RESID 4 (L): 4.210 0.093 ----- 0.223 0.145 0.474 RESID 5 (T): 0.427 -0.016 ----- 0.686 0.119 0.903 RESID 6 (E): -0.629 -0.092 ----- -0.084 -0.307 0.252 RESID 7 (E): 2.245 0.075 ----- 0.717 -0.259 -0.032 RESID 8 (Q): 1.307 -0.202 ----- 0.577 0.793 0.142 RESID 9 (I): -1.297 -0.258 ----- 1.298 -0.064 -0.265 RESID 10 (A): -0.470 0.174 ----- -0.187 -0.301 -0.315 RESID 11 (E): 1.476 0.069 ----- 0.166 0.038 -0.088 RESID 12 (F): 2.111 0.660 ----- -1.351 -1.388 1.285 RESID 13 (K): 3.657 -0.119 ----- 0.324 -0.572 0.369 RESID 14 (E): 1.854 0.013 ----- 0.480 -0.114 0.186 RESID 15 (A): 0.429 0.177 ----- 0.357 -0.321 0.465 RESID 16 (F): 0.095 -0.405 ----- 0.641 0.882 1.215 RESID 17 (S): 0.773 -0.089 ----- 0.042 -0.370 0.356 RESID 18 (L): 1.168 -0.094 ----- 0.394 -0.413 0.123 RESID 19 (F): -0.621 -0.195 ----- -0.747 2.232 -0.368 RESID 20 (D): -1.300 -0.305 ----- -1.148 -1.150 0.129 RESID 21 (K): -1.399 -0.034 ----- -0.137 -0.154 -0.449 RESID 22 (D): -1.460 0.055 ----- -1.025 -0.990 -0.615 RESID 23 (G): 0.947 ----- ----- 0.811 ----- 0.005 RESID 24 (D): 1.379 -0.034 ----- 0.166 -0.889 -0.165 RESID 25 (G): 3.766 ----- ----- 0.087 ----- 1.529 RESID 26 (T): -1.301 -0.095 ----- -0.672 0.961 -0.285 RESID 27 (I): -1.741 0.164 ----- -0.187 1.535 1.068 RESID 28 (T): -1.614 0.006 ----- -0.264 0.643 0.236 RESID 29 (T): -1.500 -0.082 ----- -0.858 -0.618 0.423 RESID 30 (K): -0.778 0.107 ----- 0.036 0.504 -0.664 RESID 31 (E): 2.830 -0.095 ----- 0.413 -0.176 0.241 RESID 32 (L): -0.664 -0.144 ----- 0.675 0.588 0.200 RESID 33 (G): 0.754 ----- ----- 0.994 ----- 0.060 RESID 34 (T): -0.643 -0.043 ----- -0.367 -0.137 0.254 RESID 35 (V): 1.378 0.048 ----- -0.275 0.285 -0.026 RESID 36 (M): 1.702 -0.192 ----- 0.874 -0.234 0.694 RESID 37 (R): 0.335 0.616 ----- -0.431 -0.491 0.780 RESID 38 (S): 4.505 0.132 ----- 0.656 -0.200 0.258 RESID 39 (L): 0.374 0.088 ----- -0.869 -0.115 -0.255 RESID 40 (G): 1.847 ----- ----- 1.158 ----- 0.359 RESID 41 (Q): -1.043 -0.065 ----- 0.502 -0.464 -0.430 RESID 42 (N): -5.547 0.162 ----- 1.432 0.367 -0.050 RESID 43 (P): ----- 0.019 ----- -0.563 -1.199 ----- RESID 44 (T): 1.623 -0.260 ----- 1.086 -0.710 0.530 RESID 45 (E): -1.455 -0.077 ----- 0.164 ----- -0.329 RESID 46 (A): -1.074 -0.118 ----- 0.376 -0.030 0.031 RESID 47 (E): -0.911 -0.068 ----- 0.091 0.065 0.020 RESID 48 (L): -0.266 0.075 ----- -0.266 0.715 -0.502 RESID 49 (Q): 0.932 -0.126 ----- -0.186 0.260 0.443 RESID 50 (D): 0.217 -0.042 ----- 0.734 -0.312 0.564 RESID 51 (M): -1.628 0.167 ----- -0.390 0.237 0.128 RESID 52 (I): 0.278 0.086 ----- -0.852 -0.338 -0.286 RESID 53 (N): 1.106 -0.090 ----- 0.116 0.248 0.790 RESID 54 (E): -1.826 -0.118 ----- 0.970 0.938 -0.426 RESID 55 (V): 1.030 -0.006 ----- 0.126 1.259 -0.214 RESID 56 (D): -0.335 -0.355 ----- 0.525 0.256 0.180 RESID 57 (A): 1.301 0.054 ----- 0.576 -0.252 -0.073 RESID 58 (D): -2.673 0.061 ----- -0.835 -0.873 -0.044 RESID 59 (G): -0.686 ----- ----- 1.245 ----- -0.388 RESID 60 (N): 0.258 -0.138 ----- 0.357 -2.052 -0.375 RESID 61 (G): 3.447 ----- ----- 0.189 ----- 1.623 RESID 62 (T): -1.775 -0.454 ----- -0.759 0.104 -0.731 RESID 63 (I): -0.209 0.503 ----- 0.224 2.516 0.064 RESID 64 (D): -0.709 0.568 ----- -1.637 0.248 0.794 RESID 65 (F): -1.641 0.203 ----- 0.717 -0.722 0.414 RESID 66 (P): ----- 0.205 ----- 2.023 0.056 ----- RESID 67 (E): -0.974 0.008 ----- -0.680 0.916 0.240 RESID 68 (F): 4.384 -0.510 ----- 0.792 1.266 1.056 RESID 69 (L): -0.978 -0.572 ----- -0.081 0.052 1.556 RESID 70 (T): 1.023 -0.133 ----- 0.441 -0.233 -0.539 RESID 71 (M): -0.144 -0.365 ----- -0.120 -1.111 -0.197 RESID 72 (M): -0.965 -0.237 ----- -2.170 -3.523 0.234 RESID 73 (A): -1.116 0.124 ----- -1.337 1.035 -0.231 RESID 74 (R): -0.173 0.217 ----- -1.679 0.534 -0.760 RESID 76 (M): ----- 0.217 ----- -1.990 0.128 ----- RESID 77 (K): 5.178 -0.086 ----- 1.057 -1.668 0.718 RESID 78 (D): 2.288 0.240 ----- -0.386 0.492 -0.005 RESID 79 (T): -1.579 -0.070 ----- -0.204 0.690 0.034 RESID 80 (D): -0.167 0.104 ----- -0.690 0.602 -0.005 RESID 81 (S): -1.325 0.390 ----- -2.514 0.750 -0.185 RESID 82 (E): 0.876 0.142 ----- -1.208 0.349 -0.326 RESID 83 (E): 1.108 -0.017 ----- 0.485 0.462 -0.315 RESID 84 (E): -1.136 0.014 ----- -0.018 0.283 -0.132 RESID 85 (I): 1.577 -0.094 ----- 0.021 -0.679 -0.213 RESID 86 (R): 1.835 0.037 ----- 0.145 -0.098 -0.003 RESID 87 (E): -1.116 0.037 ----- -0.308 -0.016 -0.036 RESID 88 (A): -0.843 0.374 ----- 0.121 -0.478 0.250 RESID 89 (F): -1.124 -0.654 ----- 0.716 0.313 0.297 RESID 90 (R): -2.692 0.042 ----- -0.395 0.121 0.275 RESID 91 (V): 0.771 -0.065 ----- -0.446 0.008 -0.001 RESID 92 (F): 2.872 0.067 ----- 0.812 1.497 0.206 RESID 93 (D): -2.278 0.138 ----- -1.737 -1.522 0.305 RESID 94 (K): 1.072 -0.186 ----- 1.147 0.226 -0.388 RESID 95 (D): -1.083 0.064 ----- -0.580 -0.596 0.264 RESID 96 (G): 1.166 ----- ----- 1.073 ----- 0.083 RESID 97 (N): 0.466 0.001 ----- -0.121 -0.750 -0.278 RESID 98 (G): 5.480 ----- ----- -0.489 ----- 2.003 RESID 99 (Y): -1.804 0.096 ----- -1.347 0.309 -0.780 RESID 100 (I): 4.670 0.138 ----- 0.845 -1.555 1.176 RESID 101 (S): 1.654 -0.106 ----- 0.145 0.002 0.829 RESID 102 (A): -0.565 -0.222 ----- 1.162 -0.562 0.280 RESID 103 (A): -2.722 -0.070 ----- 0.344 -0.240 0.517 RESID 104 (E): 0.600 -0.036 ----- 0.433 -0.469 0.334 RESID 105 (L): 1.597 0.134 ----- 0.242 0.288 0.078 RESID 106 (R): -0.060 -0.119 ----- -0.095 0.508 1.067 RESID 107 (H): 1.589 -0.021 ----- 0.317 1.133 -0.084 RESID 108 (V): 0.217 -0.341 ----- 0.193 0.345 0.599 RESID 109 (M): -1.347 0.155 ----- -1.328 ----- 0.265 RESID 110 (T): 1.552 0.029 ----- 0.415 0.668 0.433 RESID 111 (N): 2.222 -0.066 ----- 0.266 -0.396 0.098 RESID 112 (L): 0.992 -0.078 ----- -0.534 -0.382 0.143 RESID 113 (G): 0.485 ----- ----- 0.935 ----- 0.118 RESID 114 (E): -0.622 -0.158 ----- 0.316 -0.481 0.139 RESID 115 (K): -1.377 0.064 ----- -0.728 -0.630 0.041 RESID 116 (L): -0.218 -0.199 ----- 0.530 0.062 -0.267 RESID 117 (T): 0.592 0.054 ----- 0.227 0.799 1.026 RESID 118 (D): 1.635 -0.156 ----- 0.170 -0.723 0.082 RESID 119 (E): 0.161 -0.025 ----- 1.222 -0.449 0.621 RESID 120 (E): 0.605 -0.155 ----- 0.043 0.937 0.191 RESID 121 (V): 3.406 -0.391 ----- 1.114 0.037 -0.274 RESID 122 (D): 0.000 -0.101 ----- 0.326 -0.820 0.257 RESID 123 (E): -0.871 0.061 ----- -0.076 -0.188 0.332 RESID 124 (M): 3.816 -0.000 ----- 1.441 0.969 0.580 RESID 125 (I): -0.755 -0.018 ----- 0.469 -0.205 0.562 RESID 126 (R): -0.004 0.113 ----- 0.396 0.108 0.567 RESID 127 (E): -2.434 -0.166 ----- 0.205 0.178 0.198 RESID 128 (A): -1.406 0.259 ----- -1.343 2.805 -0.221 RESID 129 (D): -1.652 -0.219 ----- 0.277 1.107 -0.127 RESID 130 (I): 3.868 0.059 ----- -0.155 0.246 0.293 RESID 131 (D): -0.958 0.014 ----- 0.029 -0.354 0.163 RESID 132 (G): 0.186 ----- ----- 1.466 ----- -0.098 RESID 133 (D): 0.958 -0.081 ----- -0.081 -1.135 -0.370 RESID 134 (G): 3.796 ----- ----- 0.907 ----- 1.544 RESID 135 (Q): -2.414 0.256 ----- -1.674 -1.230 -0.498 RESID 136 (V): 3.502 0.185 ----- 0.740 0.890 0.421 RESID 137 (N): 3.430 0.657 ----- 0.393 -1.103 1.015 RESID 138 (Y): -3.734 0.015 ----- -1.043 -0.550 -0.232 RESID 139 (E): -0.280 -0.086 ----- 0.450 -0.081 -0.396 RESID 140 (E): 0.507 -0.105 ----- -0.556 0.054 0.173 RESID 141 (F): 1.993 -0.394 ----- 0.365 0.788 0.143 RESID 142 (V): 0.954 -0.338 ----- 0.872 0.923 0.218 RESID 143 (Q): 0.267 -0.175 ----- 0.814 -0.018 0.123 RESID 144 (M): -3.016 0.031 ----- -1.559 -1.013 -0.376 RESID 145 (M): -2.256 0.183 ----- -2.636 -0.259 -0.208 RESID 146 (T): -2.409 -0.125 ----- 0.255 1.206 -0.114 RESID 147 (A): 1.704 -0.128 ----- 0.438 -1.045 0.275 DATA CS_STAT_INFO N RMS: 1.936 ppm Count: 141 Average Difference: -0.301 +/- 1.919 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 156 Average Difference: -0.005 +/- 0.229 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: 0.846 ppm Count: 145 Average Difference: -0.031 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 132 Average Difference: 0.007 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 141 Average Difference: -0.177 +/- 0.509 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.708 -0.068 RESID 2 (D): CA 54.613 54.613 54.282 0.331 RESID 2 (D): CB 41.351 41.351 41.648 -0.297 RESID 3 (Q): N 120.300 120.300 120.839 -0.539 RESID 3 (Q): HA 4.373 4.373 4.703 -0.330 RESID 3 (Q): CA 55.498 55.498 55.871 -0.373 RESID 3 (Q): CB 29.778 29.778 29.944 -0.166 RESID 3 (Q): H 8.388 8.388 8.133 0.255 RESID 4 (L): N 123.525 123.525 125.235 -1.710 RESID 4 (L): HA 4.687 4.687 4.766 -0.079 RESID 4 (L): CA 54.359 54.359 53.990 0.369 RESID 4 (L): CB 43.653 43.653 43.256 0.397 RESID 4 (L): H 8.299 8.299 8.440 -0.141 RESID 5 (T): N 113.299 113.299 110.722 2.577 RESID 5 (T): HA 4.476 4.476 4.534 -0.058 RESID 5 (T): CA 60.463 60.463 60.256 0.207 RESID 5 (T): CB 71.250 71.250 71.849 -0.599 RESID 5 (T): H 8.651 8.651 7.628 1.023 RESID 6 (E): N 120.620 120.620 120.913 -0.293 RESID 6 (E): HA 3.975 3.975 4.019 -0.044 RESID 6 (E): CA 59.935 59.935 59.925 0.010 RESID 6 (E): CB 29.199 29.199 29.460 -0.261 RESID 6 (E): H 9.014 9.014 8.929 0.085 RESID 7 (E): N 119.586 119.586 118.196 1.390 RESID 7 (E): HA 4.068 4.068 4.058 0.010 RESID 7 (E): CA 59.943 59.943 59.275 0.668 RESID 7 (E): CB 29.078 29.078 29.340 -0.262 RESID 7 (E): H 8.713 8.713 8.022 0.691 RESID 8 (Q): N 120.413 120.413 119.289 1.124 RESID 8 (Q): HA 3.825 3.825 4.181 -0.356 RESID 8 (Q): CA 58.775 58.775 58.468 0.307 RESID 8 (Q): CB 29.460 29.460 28.908 0.552 RESID 8 (Q): H 7.719 7.719 7.706 0.013 RESID 9 (I): N 119.362 119.362 120.618 -1.256 RESID 9 (I): HA 3.668 3.668 4.045 -0.377 RESID 9 (I): CA 66.235 66.235 64.915 1.320 RESID 9 (I): CB 37.821 37.821 37.804 0.017 RESID 9 (I): H 8.267 8.267 8.474 -0.207 RESID 10 (A): N 121.321 121.321 121.800 -0.479 RESID 10 (A): HA 4.118 4.118 4.007 0.111 RESID 10 (A): CA 55.397 55.397 55.429 -0.032 RESID 10 (A): CB 17.796 17.796 18.151 -0.355 RESID 10 (A): H 8.023 8.023 8.329 -0.306 RESID 11 (E): N 119.865 119.865 118.599 1.266 RESID 11 (E): HA 4.141 4.141 4.060 0.081 RESID 11 (E): CA 59.411 59.411 58.806 0.605 RESID 11 (E): CB 29.208 29.208 29.322 -0.114 RESID 11 (E): H 7.761 7.761 7.572 0.189 RESID 12 (F): N 119.971 119.971 119.407 0.564 RESID 12 (F): HA 5.023 5.023 4.300 0.723 RESID 12 (F): CA 58.712 58.712 61.251 -2.539 RESID 12 (F): CB 37.517 37.517 38.644 -1.127 RESID 12 (F): H 8.479 8.479 7.430 1.049 RESID 13 (K): N 123.604 123.604 118.821 4.783 RESID 13 (K): HA 3.974 3.974 4.079 -0.105 RESID 13 (K): CA 59.956 59.956 60.109 -0.153 RESID 13 (K): CB 31.778 31.778 32.332 -0.554 RESID 13 (K): H 9.222 9.222 8.921 0.301 RESID 14 (E): N 120.976 120.976 118.820 2.156 RESID 14 (E): HA 4.113 4.113 4.162 -0.049 RESID 14 (E): CA 59.562 59.562 58.962 0.600 RESID 14 (E): CB 29.415 29.415 29.385 0.030 RESID 14 (E): H 7.924 7.924 7.809 0.115 RESID 15 (A): N 122.303 122.303 122.473 -0.170 RESID 15 (A): HA 4.324 4.324 4.132 0.192 RESID 15 (A): CA 55.138 55.138 54.933 0.205 RESID 15 (A): CB 18.002 18.002 18.267 -0.265 RESID 15 (A): H 7.990 7.990 7.825 0.165 RESID 16 (F): N 119.011 119.011 118.642 0.369 RESID 16 (F): HA 3.270 3.270 3.446 -0.176 RESID 16 (F): CA 61.988 61.988 60.954 1.034 RESID 16 (F): CB 39.906 39.906 39.073 0.833 RESID 16 (F): H 8.666 8.666 7.803 0.863 RESID 17 (S): N 113.988 113.988 113.841 0.147 RESID 17 (S): HA 4.086 4.086 4.040 0.046 RESID 17 (S): CA 61.532 61.532 60.989 0.543 RESID 17 (S): CB 62.921 62.921 63.079 -0.158 RESID 17 (S): H 8.202 8.202 7.771 0.431 RESID 18 (L): N 120.913 120.913 120.127 0.786 RESID 18 (L): HA 3.950 3.950 4.005 -0.054 RESID 18 (L): CA 57.487 57.487 57.015 0.472 RESID 18 (L): CB 41.523 41.523 42.183 -0.660 RESID 18 (L): H 7.280 7.280 7.257 0.023 RESID 19 (F): N 113.613 113.613 114.673 -1.060 RESID 19 (F): HA 4.032 4.032 4.228 -0.196 RESID 19 (F): CA 59.406 59.406 59.693 -0.287 RESID 19 (F): CB 41.557 41.557 39.545 2.012 RESID 19 (F): H 7.070 7.070 7.209 -0.139 RESID 20 (D): N 117.393 117.393 119.495 -2.102 RESID 20 (D): HA 4.593 4.593 4.346 0.247 RESID 20 (D): CA 52.468 52.468 54.576 -2.108 RESID 20 (D): CB 39.296 39.296 40.281 -0.984 RESID 20 (D): H 7.790 7.790 7.779 0.011 RESID 21 (K): N 124.292 124.292 124.202 0.090 RESID 21 (K): HA 3.978 3.978 3.999 -0.021 RESID 21 (K): CA 58.320 58.320 58.324 -0.004 RESID 21 (K): CB 32.673 32.673 32.867 -0.194 RESID 21 (K): H 7.707 7.707 8.088 -0.381 RESID 22 (D): N 114.139 114.139 115.299 -1.160 RESID 22 (D): HA 4.580 4.580 4.479 0.101 RESID 22 (D): CA 52.791 52.791 53.875 -1.084 RESID 22 (D): CB 39.565 39.565 40.250 -0.685 RESID 22 (D): H 8.025 8.025 8.262 -0.237 RESID 23 (G): N 109.378 109.378 109.387 -0.009 RESID 23 (G): CA 47.216 47.216 46.249 0.967 RESID 23 (G): H 7.661 7.661 7.645 0.016 RESID 24 (D): N 121.022 121.022 120.887 0.135 RESID 24 (D): HA 4.515 4.515 4.611 -0.096 RESID 24 (D): CA 53.678 53.678 53.346 0.332 RESID 24 (D): CB 40.503 40.503 41.998 -1.495 RESID 24 (D): H 8.466 8.466 8.298 0.168 RESID 25 (G): N 112.810 112.810 110.033 2.777 RESID 25 (G): CA 45.346 45.346 45.433 -0.087 RESID 25 (G): H 10.507 10.507 9.317 1.190 RESID 26 (T): N 112.094 112.094 111.857 0.237 RESID 26 (T): HA 5.431 5.431 5.477 -0.046 RESID 26 (T): CA 59.576 59.576 60.676 -1.101 RESID 26 (T): CB 72.730 72.730 71.904 0.826 RESID 26 (T): H 8.191 8.191 8.425 -0.234 RESID 27 (I): N 126.447 126.447 127.311 -0.864 RESID 27 (I): HA 4.767 4.767 4.784 -0.017 RESID 27 (I): CA 61.130 61.130 60.564 0.566 RESID 27 (I): CB 39.988 39.988 38.355 1.633 RESID 27 (I): H 9.845 9.845 8.958 0.887 RESID 28 (T): N 116.315 116.315 118.047 -1.732 RESID 28 (T): HA 4.894 4.894 4.997 -0.103 RESID 28 (T): CA 59.217 59.217 59.435 -0.218 RESID 28 (T): CB 72.480 72.480 71.913 0.567 RESID 28 (T): H 8.322 8.322 9.270 -0.948 RESID 29 (T): N 112.270 112.270 112.656 -0.386 RESID 29 (T): HA 3.790 3.790 4.086 -0.296 RESID 29 (T): CA 66.207 66.207 65.807 0.400 RESID 29 (T): CB 67.737 67.737 67.948 -0.211 RESID 29 (T): H 9.251 9.251 8.901 0.350 RESID 30 (K): N 121.127 121.127 120.963 0.164 RESID 30 (K): HA 4.118 4.118 4.236 -0.118 RESID 30 (K): CA 59.257 59.257 58.607 0.650 RESID 30 (K): CB 32.533 32.533 32.048 0.485 RESID 30 (K): H 7.569 7.569 7.618 -0.049 RESID 31 (E): N 121.876 121.876 120.460 1.416 RESID 31 (E): HA 4.016 4.016 4.150 -0.134 RESID 31 (E): CA 59.457 59.457 59.334 0.123 RESID 31 (E): CB 29.551 29.551 29.651 -0.100 RESID 31 (E): H 7.715 7.715 7.509 0.206 RESID 32 (L): N 120.674 120.674 120.938 -0.264 RESID 32 (L): HA 4.194 4.194 4.214 -0.020 RESID 32 (L): CA 58.187 58.187 57.734 0.452 RESID 32 (L): CB 42.156 42.156 41.517 0.639 RESID 32 (L): H 8.592 8.592 8.278 0.314 RESID 33 (G): N 106.859 106.859 105.436 1.423 RESID 33 (G): CA 48.227 48.227 47.197 1.030 RESID 33 (G): H 8.861 8.861 7.894 0.967 RESID 34 (T): N 118.512 118.512 119.775 -1.263 RESID 34 (T): HA 3.935 3.935 3.890 0.045 RESID 34 (T): CA 66.964 66.964 66.793 0.171 RESID 34 (T): CB 68.610 68.610 68.826 -0.216 RESID 34 (T): H 7.965 7.965 7.457 0.508 RESID 35 (V): N 122.456 122.456 121.969 0.487 RESID 35 (V): HA 3.571 3.571 3.626 -0.055 RESID 35 (V): CA 66.559 66.559 67.051 -0.492 RESID 35 (V): CB 31.531 31.531 31.861 -0.330 RESID 35 (V): H 7.532 7.532 7.578 -0.046 RESID 36 (M): N 118.015 118.015 119.147 -1.132 RESID 36 (M): HA 3.899 3.899 4.114 -0.215 RESID 36 (M): CA 60.156 60.156 58.344 1.812 RESID 36 (M): CB 31.731 31.731 32.261 -0.530 RESID 36 (M): H 8.525 8.525 8.270 0.255 RESID 37 (R): N 119.604 119.604 118.197 1.407 RESID 37 (R): HA 4.781 4.781 3.995 0.786 RESID 37 (R): CA 59.256 59.256 59.792 -0.536 RESID 37 (R): CB 29.613 29.613 30.061 -0.448 RESID 37 (R): H 8.579 8.579 7.931 0.648 RESID 38 (S): N 119.543 119.543 114.643 4.900 RESID 38 (S): HA 4.396 4.396 4.262 0.134 RESID 38 (S): CA 61.758 61.758 60.956 0.802 RESID 38 (S): CB 62.691 62.691 62.674 0.017 RESID 38 (S): H 7.939 7.939 7.573 0.366 RESID 39 (L): N 120.454 120.454 120.080 0.374 RESID 39 (L): HA 4.441 4.441 4.304 0.137 RESID 39 (L): CA 54.616 54.616 55.589 -0.973 RESID 39 (L): CB 42.130 42.130 42.193 -0.063 RESID 39 (L): H 7.394 7.394 7.805 -0.411 RESID 40 (G): N 107.378 107.378 106.097 1.281 RESID 40 (G): CA 45.615 45.615 44.470 1.145 RESID 40 (G): H 7.897 7.897 7.532 0.365 RESID 41 (Q): N 118.330 118.330 119.901 -1.571 RESID 41 (Q): HA 4.501 4.501 4.444 0.057 RESID 41 (Q): CA 54.318 54.318 54.664 -0.346 RESID 41 (Q): CB 30.494 30.494 31.671 -1.177 RESID 41 (Q): H 7.883 7.883 8.089 -0.206 RESID 42 (N): N 116.488 116.488 123.196 -6.708 RESID 42 (N): HA 5.212 5.212 4.999 0.213 RESID 42 (N): CA 51.128 51.128 50.106 1.022 RESID 42 (N): CB 39.171 39.171 38.854 0.317 RESID 42 (N): H 8.697 8.697 8.669 0.028 RESID 43 (P): HA 4.784 4.784 4.505 0.279 RESID 43 (P): CA 62.322 62.322 62.775 -0.453 RESID 43 (P): CB 32.278 32.278 32.525 -0.247 RESID 44 (T): N 112.452 112.452 111.858 0.594 RESID 44 (T): HA 4.461 4.461 4.445 0.016 RESID 44 (T): CA 60.411 60.411 60.004 0.407 RESID 44 (T): CB 71.068 71.068 71.087 -0.019 RESID 44 (T): H 8.678 8.678 8.159 0.519 RESID 45 (E): N 120.954 120.954 123.763 -2.809 RESID 45 (E): HA 4.010 4.010 3.909 0.101 RESID 45 (E): CA 59.883 59.883 60.301 -0.418 RESID 45 (E): H 8.803 8.803 8.985 -0.182 RESID 46 (A): N 120.643 120.643 120.342 0.301 RESID 46 (A): HA 4.117 4.117 4.156 -0.039 RESID 46 (A): CA 55.013 55.013 54.374 0.639 RESID 46 (A): CB 18.173 18.173 18.185 -0.012 RESID 46 (A): H 8.272 8.272 8.224 0.048 RESID 47 (E): N 119.059 119.059 120.293 -1.234 RESID 47 (E): HA 4.035 4.035 3.931 0.104 RESID 47 (E): CA 59.163 59.163 59.200 -0.038 RESID 47 (E): CB 29.926 29.926 29.685 0.241 RESID 47 (E): H 7.686 7.686 7.639 0.047 RESID 48 (L): N 119.848 119.848 119.380 0.468 RESID 48 (L): HA 4.025 4.025 3.905 0.120 RESID 48 (L): CA 57.841 57.841 57.733 0.107 RESID 48 (L): CB 42.430 42.430 41.709 0.721 RESID 48 (L): H 8.036 8.036 8.436 -0.400 RESID 49 (Q): N 118.226 118.226 117.376 0.850 RESID 49 (Q): HA 3.803 3.803 3.992 -0.189 RESID 49 (Q): CA 58.561 58.561 58.282 0.279 RESID 49 (Q): CB 28.242 28.242 27.866 0.376 RESID 49 (Q): H 8.323 8.323 7.716 0.607 RESID 50 (D): N 119.928 119.928 120.989 -1.061 RESID 50 (D): HA 4.398 4.398 4.292 0.106 RESID 50 (D): CA 57.609 57.609 56.815 0.794 RESID 50 (D): CB 40.633 40.633 40.615 0.018 RESID 50 (D): H 8.147 8.147 7.740 0.407 RESID 51 (M): N 117.796 117.796 118.542 -0.746 RESID 51 (M): HA 4.050 4.050 3.963 0.087 RESID 51 (M): CA 59.555 59.555 59.520 0.035 RESID 51 (M): CB 32.846 32.846 32.583 0.263 RESID 51 (M): H 7.814 7.814 7.606 0.208 RESID 52 (I): N 118.474 118.474 119.315 -0.841 RESID 52 (I): HA 3.599 3.599 3.551 0.048 RESID 52 (I): CA 64.106 64.106 64.832 -0.726 RESID 52 (I): CB 37.059 37.059 37.442 -0.383 RESID 52 (I): H 7.685 7.685 7.665 0.020 RESID 53 (N): N 118.591 118.591 117.037 1.554 RESID 53 (N): HA 4.417 4.417 4.434 -0.017 RESID 53 (N): CA 55.905 55.905 55.348 0.557 RESID 53 (N): CB 37.991 37.991 37.836 0.155 RESID 53 (N): H 8.786 8.786 8.090 0.696 RESID 54 (E): N 115.327 115.327 116.556 -1.229 RESID 54 (E): HA 4.048 4.048 4.095 -0.047 RESID 54 (E): CA 59.077 59.077 57.996 1.081 RESID 54 (E): CB 30.925 30.925 29.807 1.118 RESID 54 (E): H 7.368 7.368 8.036 -0.668 RESID 55 (V): N 111.285 111.285 109.675 1.610 RESID 55 (V): HA 4.227 4.227 4.163 0.064 RESID 55 (V): CA 60.832 60.832 61.543 -0.711 RESID 55 (V): CB 33.316 33.316 32.721 0.595 RESID 55 (V): H 7.133 7.133 7.050 0.083 RESID 56 (D): N 121.291 121.291 122.950 -1.659 RESID 56 (D): HA 4.468 4.468 4.747 -0.279 RESID 56 (D): CA 53.700 53.700 54.407 -0.707 RESID 56 (D): CB 40.583 40.583 40.412 0.171 RESID 56 (D): H 7.567 7.567 7.776 -0.209 RESID 57 (A): N 131.432 131.432 128.733 2.699 RESID 57 (A): HA 4.229 4.229 4.149 0.080 RESID 57 (A): CA 54.355 54.355 53.716 0.639 RESID 57 (A): CB 19.695 19.695 19.750 -0.056 RESID 57 (A): H 8.064 8.064 8.213 -0.149 RESID 58 (D): N 114.063 114.063 116.376 -2.313 RESID 58 (D): HA 4.637 4.637 4.591 0.046 RESID 58 (D): CA 52.768 52.768 53.251 -0.483 RESID 58 (D): CB 39.848 39.848 40.630 -0.782 RESID 58 (D): H 8.211 8.211 8.057 0.154 RESID 59 (G): N 108.646 108.646 109.605 -0.959 RESID 59 (G): CA 47.200 47.200 45.928 1.272 RESID 59 (G): H 7.584 7.584 7.975 -0.391 RESID 60 (N): N 118.886 118.886 119.411 -0.525 RESID 60 (N): HA 4.620 4.620 4.726 -0.106 RESID 60 (N): CA 52.677 52.677 52.371 0.305 RESID 60 (N): CB 37.579 37.579 39.804 -2.225 RESID 60 (N): H 8.162 8.162 8.549 -0.387 RESID 61 (G): N 113.458 113.458 110.318 3.140 RESID 61 (G): CA 45.639 45.639 45.505 0.134 RESID 61 (G): H 10.568 10.568 9.213 1.355 RESID 62 (T): N 108.490 108.490 110.213 -1.723 RESID 62 (T): HA 4.800 4.800 5.216 -0.416 RESID 62 (T): CA 59.327 59.327 60.213 -0.886 RESID 62 (T): CB 72.409 72.409 72.287 0.122 RESID 62 (T): H 7.643 7.643 8.397 -0.754 RESID 63 (I): N 123.350 123.350 122.189 1.161 RESID 63 (I): HA 5.214 5.214 4.368 0.846 RESID 63 (I): CA 59.051 59.051 58.827 0.224 RESID 63 (I): CB 39.605 39.605 37.486 2.119 RESID 63 (I): H 8.544 8.544 8.539 0.005 RESID 64 (D): N 128.480 128.480 128.357 0.123 RESID 64 (D): HA 5.507 5.507 4.875 0.632 RESID 64 (D): CA 51.985 51.985 53.243 -1.258 RESID 64 (D): CB 42.203 42.203 42.686 -0.483 RESID 64 (D): H 8.902 8.902 8.540 0.362 RESID 65 (F): N 118.622 118.622 120.130 -1.508 RESID 65 (F): HA 3.979 3.979 3.443 0.536 RESID 65 (F): CA 63.085 63.085 61.205 1.880 RESID 65 (F): CB 35.902 35.902 36.606 -0.704 RESID 65 (F): H 8.967 8.967 8.758 0.209 RESID 66 (P): HA 3.888 3.888 3.643 0.245 RESID 66 (P): CA 66.850 66.850 64.858 1.992 RESID 66 (P): CB 30.800 30.800 30.715 0.085 RESID 67 (E): N 118.243 118.243 118.593 -0.350 RESID 67 (E): HA 3.965 3.965 3.920 0.045 RESID 67 (E): CA 59.045 59.045 59.703 -0.658 RESID 67 (E): CB 29.874 29.874 28.857 1.017 RESID 67 (E): H 8.420 8.420 8.212 0.208 RESID 68 (F): N 124.020 124.020 119.617 4.403 RESID 68 (F): HA 3.785 3.785 4.294 -0.509 RESID 68 (F): CA 61.487 61.487 60.742 0.745 RESID 68 (F): CB 40.782 40.782 39.641 1.141 RESID 68 (F): H 8.638 8.638 7.546 1.092 RESID 69 (L): N 120.062 120.062 121.325 -1.263 RESID 69 (L): HA 3.368 3.368 3.940 -0.572 RESID 69 (L): CA 57.854 57.854 57.740 0.114 RESID 69 (L): CB 41.385 41.385 41.358 0.026 RESID 69 (L): H 8.972 8.972 7.432 1.540 RESID 70 (T): N 115.488 115.488 114.514 0.974 RESID 70 (T): HA 3.697 3.697 3.691 0.006 RESID 70 (T): CA 66.558 66.558 66.350 0.208 RESID 70 (T): CB 68.396 68.396 68.546 -0.150 RESID 70 (T): H 7.855 7.855 8.254 -0.399 RESID 71 (M): N 119.627 119.627 120.004 -0.377 RESID 71 (M): HA 3.757 3.757 4.063 -0.306 RESID 71 (M): CA 58.334 58.334 58.666 -0.332 RESID 71 (M): CB 30.736 30.736 32.111 -1.375 RESID 71 (M): H 7.155 7.155 7.346 -0.191 RESID 72 (M): N 116.046 116.046 115.590 0.456 RESID 72 (M): HA 3.977 3.977 4.352 -0.375 RESID 72 (M): CA 55.138 55.138 57.104 -1.966 RESID 72 (M): CB 29.103 29.103 32.638 -3.535 RESID 72 (M): H 7.646 7.646 7.505 0.141 RESID 73 (A): N 120.685 120.685 122.411 -1.726 RESID 73 (A): HA 4.182 4.182 4.065 0.117 RESID 73 (A): CA 53.100 53.100 54.311 -1.211 RESID 73 (A): CB 19.292 19.292 18.435 0.857 RESID 73 (A): H 8.080 8.080 8.021 0.059 RESID 74 (R): N 118.501 118.501 118.616 -0.115 RESID 74 (R): HA 4.188 4.188 4.032 0.156 RESID 74 (R): CA 56.977 56.977 58.032 -1.056 RESID 74 (R): CB 30.517 30.517 29.977 0.540 RESID 74 (R): H 7.367 7.367 8.188 -0.821 RESID 76 (M): HA 4.413 4.413 4.278 0.135 RESID 76 (M): CA 55.804 55.804 57.285 -1.481 RESID 76 (M): CB 33.291 33.291 32.767 0.524 RESID 77 (K): N 121.563 121.563 119.217 2.346 RESID 77 (K): HA 4.321 4.321 4.204 0.117 RESID 77 (K): CA 56.418 56.418 56.504 -0.086 RESID 77 (K): CB 33.251 33.251 33.348 -0.097 RESID 77 (K): H 8.253 8.253 7.549 0.704 RESID 78 (D): N 121.953 121.953 120.074 1.879 RESID 78 (D): HA 4.618 4.618 4.657 -0.039 RESID 78 (D): CA 54.855 54.855 54.699 0.156 RESID 78 (D): CB 41.116 41.116 41.031 0.085 RESID 78 (D): H 8.362 8.362 8.481 -0.119 RESID 79 (T): N 113.276 113.276 113.615 -0.339 RESID 79 (T): HA 4.305 4.305 4.476 -0.171 RESID 79 (T): CA 62.124 62.124 62.094 0.030 RESID 79 (T): CB 69.634 69.634 69.586 0.048 RESID 79 (T): H 8.014 8.014 7.997 0.017 RESID 80 (D): N 122.850 122.850 122.842 0.008 RESID 80 (D): HA 4.675 4.675 4.685 -0.010 RESID 80 (D): CA 54.655 54.655 54.413 0.242 RESID 80 (D): CB 41.424 41.424 40.944 0.480 RESID 80 (D): H 8.316 8.316 8.108 0.208 RESID 81 (S): N 116.864 116.864 116.358 0.506 RESID 81 (S): HA 4.429 4.429 4.116 0.313 RESID 81 (S): CA 59.337 59.337 61.115 -1.778 RESID 81 (S): CB 63.672 63.672 63.008 0.664 RESID 81 (S): H 8.391 8.391 8.114 0.277 RESID 82 (E): N 122.561 122.561 120.710 1.851 RESID 82 (E): HA 4.073 4.073 4.080 -0.007 RESID 82 (E): CA 59.179 59.179 59.705 -0.526 RESID 82 (E): CB 29.512 29.512 28.853 0.659 RESID 82 (E): H 8.479 8.479 8.883 -0.404 RESID 83 (E): N 119.348 119.348 119.028 0.320 RESID 83 (E): HA 4.044 4.044 4.119 -0.075 RESID 83 (E): CA 59.647 59.647 59.501 0.146 RESID 83 (E): CB 29.531 29.531 29.322 0.209 RESID 83 (E): H 8.279 8.279 8.644 -0.365 RESID 84 (E): N 118.810 118.810 119.673 -0.863 RESID 84 (E): HA 4.113 4.113 4.276 -0.163 RESID 84 (E): CA 59.477 59.477 58.340 1.137 RESID 84 (E): CB 29.669 29.669 29.241 0.428 RESID 84 (E): H 8.062 8.062 7.611 0.451 RESID 85 (I): N 122.019 122.019 121.578 0.441 RESID 85 (I): HA 3.918 3.918 4.096 -0.178 RESID 85 (I): CA 65.327 65.327 65.665 -0.338 RESID 85 (I): CB 37.428 37.428 37.962 -0.534 RESID 85 (I): H 8.008 8.008 7.805 0.203 RESID 86 (R): N 121.851 121.851 119.472 2.379 RESID 86 (R): HA 4.166 4.166 4.018 0.148 RESID 86 (R): CA 60.026 60.026 59.862 0.164 RESID 86 (R): CB 29.967 29.967 30.077 -0.110 RESID 86 (R): H 8.446 8.446 8.209 0.237 RESID 87 (E): N 118.621 118.621 119.299 -0.678 RESID 87 (E): HA 4.110 4.110 4.094 0.016 RESID 87 (E): CA 59.107 59.107 58.952 0.155 RESID 87 (E): CB 29.426 29.426 29.719 -0.293 RESID 87 (E): H 8.149 8.149 7.624 0.525 RESID 88 (A): N 121.741 121.741 123.121 -1.380 RESID 88 (A): HA 4.025 4.025 3.621 0.404 RESID 88 (A): CA 54.986 54.986 55.013 -0.027 RESID 88 (A): CB 17.724 17.724 18.510 -0.786 RESID 88 (A): H 7.880 7.880 8.244 -0.364 RESID 89 (F): N 118.057 118.057 118.470 -0.413 RESID 89 (F): HA 3.149 3.149 3.801 -0.652 RESID 89 (F): CA 62.366 62.366 61.739 0.627 RESID 89 (F): CB 39.337 39.337 38.999 0.338 RESID 89 (F): H 8.463 8.463 8.211 0.252 RESID 90 (R): N 115.723 115.723 118.368 -2.645 RESID 90 (R): HA 3.892 3.892 4.062 -0.170 RESID 90 (R): CA 58.888 58.888 58.968 -0.080 RESID 90 (R): CB 30.406 30.406 30.073 0.333 RESID 90 (R): H 7.775 7.775 7.392 0.383 RESID 91 (V): N 118.161 118.161 117.161 1.000 RESID 91 (V): HA 3.524 3.524 3.755 -0.231 RESID 91 (V): CA 65.596 65.596 64.474 1.123 RESID 91 (V): CB 31.544 31.544 31.500 0.044 RESID 91 (V): H 7.484 7.484 7.530 -0.046 RESID 92 (F): N 117.398 117.398 115.436 1.962 RESID 92 (F): HA 4.278 4.278 4.423 -0.145 RESID 92 (F): CA 58.681 58.681 56.753 1.928 RESID 92 (F): CB 39.854 39.854 39.066 0.788 RESID 92 (F): H 7.544 7.544 7.090 0.454 RESID 93 (D): N 117.503 117.503 120.976 -3.473 RESID 93 (D): HA 4.541 4.541 4.658 -0.117 RESID 93 (D): CA 52.182 52.182 54.392 -2.210 RESID 93 (D): CB 38.427 38.427 40.354 -1.927 RESID 93 (D): H 7.963 7.963 7.931 0.031 RESID 94 (K): N 125.976 125.976 126.847 -0.871 RESID 94 (K): HA 3.906 3.906 4.151 -0.245 RESID 94 (K): CA 59.062 59.062 57.885 1.177 RESID 94 (K): CB 33.033 33.033 33.035 -0.002 RESID 94 (K): H 7.585 7.585 8.108 -0.523 RESID 95 (D): N 114.100 114.100 115.155 -1.055 RESID 95 (D): HA 4.554 4.554 4.521 0.033 RESID 95 (D): CA 53.066 53.066 53.725 -0.659 RESID 95 (D): CB 39.749 39.749 40.358 -0.609 RESID 95 (D): H 8.186 8.186 7.878 0.308 RESID 96 (G): N 109.383 109.383 108.459 0.924 RESID 96 (G): CA 47.148 47.148 45.985 1.163 RESID 96 (G): H 7.809 7.809 7.937 -0.128 RESID 97 (N): N 119.744 119.744 118.608 1.136 RESID 97 (N): HA 4.646 4.646 4.597 0.049 RESID 97 (N): CA 52.655 52.655 52.835 -0.180 RESID 97 (N): CB 38.189 38.189 39.124 -0.935 RESID 97 (N): H 8.336 8.336 8.697 -0.361 RESID 98 (G): N 112.937 112.937 107.459 5.478 RESID 98 (G): CA 45.032 45.032 45.526 -0.494 RESID 98 (G): H 10.653 10.653 8.802 1.851 RESID 99 (Y): N 115.956 115.956 118.068 -2.112 RESID 99 (Y): HA 5.061 5.061 5.080 -0.019 RESID 99 (Y): CA 56.189 56.189 57.745 -1.556 RESID 99 (Y): CB 43.044 43.044 42.480 0.564 RESID 99 (Y): H 7.630 7.630 8.631 -1.001 RESID 100 (I): N 127.360 127.360 123.084 4.276 RESID 100 (I): HA 4.784 4.784 4.411 0.373 RESID 100 (I): CA 61.019 61.019 60.368 0.651 RESID 100 (I): CB 38.985 38.985 39.957 -0.972 RESID 100 (I): H 10.174 10.174 8.885 1.289 RESID 101 (S): N 124.117 124.117 122.377 1.740 RESID 101 (S): HA 4.885 4.885 4.887 -0.002 RESID 101 (S): CA 55.722 55.722 55.720 0.002 RESID 101 (S): CB 66.631 66.631 66.383 0.248 RESID 101 (S): H 8.977 8.977 8.610 0.367 RESID 102 (A): N 123.057 123.057 123.737 -0.680 RESID 102 (A): HA 3.924 3.924 4.120 -0.196 RESID 102 (A): CA 55.954 55.954 55.008 0.946 RESID 102 (A): CB 17.891 17.891 18.447 -0.556 RESID 102 (A): H 9.261 9.261 8.960 0.301 RESID 103 (A): N 118.685 118.685 121.771 -3.086 RESID 103 (A): HA 4.024 4.024 3.939 0.085 RESID 103 (A): CA 55.219 55.219 54.980 0.239 RESID 103 (A): CB 18.315 18.315 18.432 -0.117 RESID 103 (A): H 8.271 8.271 7.756 0.515 RESID 104 (E): N 119.737 119.737 118.658 1.079 RESID 104 (E): HA 4.037 4.037 4.068 -0.031 RESID 104 (E): CA 59.250 59.250 58.664 0.586 RESID 104 (E): CB 29.216 29.216 29.719 -0.503 RESID 104 (E): H 7.857 7.857 7.498 0.359 RESID 105 (L): N 122.037 122.037 120.693 1.344 RESID 105 (L): HA 4.036 4.036 3.877 0.159 RESID 105 (L): CA 58.052 58.052 57.499 0.553 RESID 105 (L): CB 42.114 42.114 41.743 0.371 RESID 105 (L): H 8.685 8.685 8.461 0.224 RESID 106 (R): N 118.484 118.484 118.572 -0.088 RESID 106 (R): HA 3.708 3.708 3.825 -0.117 RESID 106 (R): CA 60.030 60.030 60.050 -0.021 RESID 106 (R): CB 30.317 30.317 29.810 0.507 RESID 106 (R): H 8.682 8.682 7.975 0.707 RESID 107 (H): N 118.917 118.917 118.542 0.375 RESID 107 (H): HA 4.296 4.296 4.348 -0.052 RESID 107 (H): CA 59.842 59.842 59.654 0.188 RESID 107 (H): CB 30.576 30.576 29.310 1.266 RESID 107 (H): H 7.803 7.803 7.888 -0.085 RESID 108 (V): N 119.662 119.662 119.189 0.473 RESID 108 (V): HA 3.458 3.458 3.678 -0.220 RESID 108 (V): CA 66.452 66.452 66.016 0.436 RESID 108 (V): CB 31.593 31.593 30.989 0.604 RESID 108 (V): H 7.887 7.887 7.243 0.644 RESID 109 (M): N 115.981 115.981 118.635 -2.654 RESID 109 (M): HA 4.296 4.296 4.113 0.183 RESID 109 (M): CA 57.062 57.062 58.237 -1.175 RESID 109 (M): H 8.128 8.128 7.803 0.325 RESID 110 (T): N 116.866 116.866 112.879 3.987 RESID 110 (T): HA 4.080 4.080 3.887 0.193 RESID 110 (T): CA 66.402 66.402 65.739 0.663 RESID 110 (T): CB 68.574 68.574 67.741 0.833 RESID 110 (T): H 8.302 8.302 8.144 0.158 RESID 111 (N): N 122.811 122.811 119.045 3.766 RESID 111 (N): HA 4.445 4.445 4.516 -0.071 RESID 111 (N): CA 55.811 55.811 54.689 1.122 RESID 111 (N): CB 37.975 37.975 38.463 -0.488 RESID 111 (N): H 7.849 7.849 7.439 0.410 RESID 112 (L): N 118.869 118.869 118.924 -0.055 RESID 112 (L): HA 4.345 4.345 4.250 0.095 RESID 112 (L): CA 55.091 55.091 56.137 -1.046 RESID 112 (L): CB 42.080 42.080 42.700 -0.620 RESID 112 (L): H 7.666 7.666 7.637 0.029 RESID 113 (G): N 107.124 107.124 106.044 1.080 RESID 113 (G): CA 45.416 45.416 44.480 0.936 RESID 113 (G): H 7.818 7.818 7.571 0.247 RESID 114 (E): N 120.113 120.113 120.854 -0.741 RESID 114 (E): HA 4.427 4.427 4.578 -0.151 RESID 114 (E): CA 54.596 54.596 54.889 -0.293 RESID 114 (E): CB 30.710 30.710 31.969 -1.259 RESID 114 (E): H 7.895 7.895 7.788 0.107 RESID 115 (K): N 124.920 124.920 123.307 1.613 RESID 115 (K): HA 4.380 4.380 4.324 0.056 RESID 115 (K): CA 55.393 55.393 56.776 -1.383 RESID 115 (K): CB 32.045 32.045 32.197 -0.152 RESID 115 (K): H 8.583 8.583 8.552 0.031 RESID 116 (L): N 124.979 124.979 125.691 -0.712 RESID 116 (L): HA 4.767 4.767 4.710 0.057 RESID 116 (L): CA 54.081 54.081 53.290 0.791 RESID 116 (L): CB 44.532 44.532 44.548 -0.016 RESID 116 (L): H 8.082 8.082 8.244 -0.162 RESID 117 (T): N 114.448 114.448 110.801 3.647 RESID 117 (T): HA 4.452 4.452 4.615 -0.163 RESID 117 (T): CA 60.690 60.690 60.306 0.384 RESID 117 (T): CB 71.051 71.051 71.490 -0.439 RESID 117 (T): H 9.172 9.172 7.969 1.203 RESID 118 (D): N 121.175 121.175 121.435 -0.260 RESID 118 (D): HA 4.213 4.213 4.244 -0.031 RESID 118 (D): CA 57.992 57.992 58.550 -0.558 RESID 118 (D): CB 39.670 39.670 40.752 -1.082 RESID 118 (D): H 8.889 8.889 8.806 0.083 RESID 119 (E): N 119.386 119.386 119.544 -0.158 RESID 119 (E): HA 4.088 4.088 4.040 0.048 RESID 119 (E): CA 60.013 60.013 58.967 1.046 RESID 119 (E): CB 29.172 29.172 29.562 -0.390 RESID 119 (E): H 8.665 8.665 8.323 0.342 RESID 120 (E): N 120.564 120.564 120.049 0.515 RESID 120 (E): HA 3.982 3.982 4.045 -0.063 RESID 120 (E): CA 59.252 59.252 59.186 0.066 RESID 120 (E): CB 30.760 30.760 29.311 1.449 RESID 120 (E): H 7.715 7.715 7.465 0.250 RESID 121 (V): N 120.955 120.955 117.899 3.056 RESID 121 (V): HA 3.456 3.456 3.707 -0.251 RESID 121 (V): CA 66.881 66.881 66.693 0.188 RESID 121 (V): CB 31.330 31.330 31.512 -0.182 RESID 121 (V): H 8.050 8.050 8.063 -0.013 RESID 122 (D): N 120.016 120.016 118.596 1.420 RESID 122 (D): HA 4.363 4.363 4.425 -0.062 RESID 122 (D): CA 57.714 57.714 57.352 0.362 RESID 122 (D): CB 40.453 40.453 41.052 -0.599 RESID 122 (D): H 7.980 7.980 7.618 0.362 RESID 123 (E): N 119.913 119.913 120.693 -0.780 RESID 123 (E): HA 4.045 4.045 4.018 0.027 RESID 123 (E): CA 59.305 59.305 59.268 0.037 RESID 123 (E): CB 29.279 29.279 29.297 -0.018 RESID 123 (E): H 8.033 8.033 7.527 0.506 RESID 124 (M): N 119.642 119.642 116.102 3.540 RESID 124 (M): HA 4.175 4.175 4.085 0.090 RESID 124 (M): CA 60.420 60.420 59.155 1.265 RESID 124 (M): CB 33.408 33.408 32.358 1.050 RESID 124 (M): H 7.930 7.930 7.384 0.546 RESID 125 (I): N 119.663 119.663 120.411 -0.748 RESID 125 (I): HA 3.709 3.709 3.694 0.015 RESID 125 (I): CA 64.339 64.339 63.888 0.451 RESID 125 (I): CB 36.335 36.335 36.526 -0.192 RESID 125 (I): H 8.147 8.147 7.572 0.575 RESID 126 (R): N 118.998 118.998 119.211 -0.213 RESID 126 (R): HA 4.072 4.072 3.955 0.117 RESID 126 (R): CA 59.828 59.828 59.406 0.422 RESID 126 (R): CB 30.331 30.331 30.149 0.182 RESID 126 (R): H 8.431 8.431 7.845 0.586 RESID 127 (E): N 116.058 116.058 119.031 -2.973 RESID 127 (E): HA 3.984 3.984 4.168 -0.184 RESID 127 (E): CA 58.805 58.805 58.423 0.382 RESID 127 (E): CB 29.806 29.806 29.796 0.010 RESID 127 (E): H 7.899 7.899 7.745 0.154 RESID 128 (A): N 117.702 117.702 119.809 -2.107 RESID 128 (A): HA 4.453 4.453 4.161 0.292 RESID 128 (A): CA 51.720 51.720 53.335 -1.615 RESID 128 (A): CB 22.386 22.386 19.453 2.933 RESID 128 (A): H 7.222 7.222 7.476 -0.254 RESID 129 (D): N 117.996 117.996 119.458 -1.462 RESID 129 (D): HA 4.497 4.497 4.705 -0.208 RESID 129 (D): CA 54.336 54.336 54.012 0.324 RESID 129 (D): CB 40.682 40.682 39.540 1.142 RESID 129 (D): H 7.947 7.947 8.022 -0.075 RESID 130 (I): N 128.199 128.199 124.465 3.734 RESID 130 (I): HA 3.908 3.908 3.850 0.058 RESID 130 (I): CA 63.433 63.433 63.675 -0.242 RESID 130 (I): CB 38.738 38.738 38.493 0.245 RESID 130 (I): H 8.399 8.399 8.419 -0.021 RESID 131 (D): N 116.628 116.628 117.603 -0.975 RESID 131 (D): HA 4.513 4.513 4.498 0.015 RESID 131 (D): CA 53.828 53.828 53.828 0.000 RESID 131 (D): CB 39.989 39.989 40.324 -0.335 RESID 131 (D): H 8.258 8.258 8.047 0.211 RESID 132 (G): N 108.616 108.616 108.524 0.092 RESID 132 (G): CA 47.527 47.527 46.082 1.445 RESID 132 (G): H 7.559 7.559 7.696 -0.137 RESID 133 (D): N 120.901 120.901 119.897 1.004 RESID 133 (D): HA 4.478 4.478 4.556 -0.078 RESID 133 (D): CA 53.653 53.653 53.640 0.013 RESID 133 (D): CB 40.271 40.271 41.338 -1.067 RESID 133 (D): H 8.340 8.340 8.685 -0.345 RESID 134 (G): N 112.918 112.918 109.024 3.894 RESID 134 (G): CA 45.868 45.868 44.963 0.905 RESID 134 (G): H 10.366 10.366 8.832 1.534 RESID 135 (Q): N 115.297 115.297 117.575 -2.278 RESID 135 (Q): HA 4.917 4.917 4.649 0.268 RESID 135 (Q): CA 53.227 53.227 54.946 -1.719 RESID 135 (Q): CB 32.342 32.342 33.413 -1.071 RESID 135 (Q): H 8.012 8.012 8.606 -0.594 RESID 136 (V): N 125.463 125.463 121.561 3.902 RESID 136 (V): HA 5.218 5.218 5.089 0.129 RESID 136 (V): CA 61.663 61.663 60.077 1.587 RESID 136 (V): CB 33.758 33.758 31.737 2.021 RESID 136 (V): H 9.133 9.133 8.682 0.451 RESID 137 (N): N 129.402 129.402 126.680 2.722 RESID 137 (N): HA 5.299 5.299 4.628 0.671 RESID 137 (N): CA 51.026 51.026 50.927 0.099 RESID 137 (N): CB 38.285 38.285 39.229 -0.944 RESID 137 (N): H 9.634 9.634 9.001 0.633 RESID 138 (Y): N 118.585 118.585 121.660 -3.075 RESID 138 (Y): HA 3.342 3.342 3.955 -0.613 RESID 138 (Y): CA 62.517 62.517 63.524 -1.007 RESID 138 (Y): CB 37.696 37.696 38.455 -0.759 RESID 138 (Y): H 8.400 8.400 8.746 -0.346 RESID 139 (E): N 118.692 118.692 119.141 -0.449 RESID 139 (E): HA 3.618 3.618 3.863 -0.245 RESID 139 (E): CA 60.314 60.314 59.837 0.477 RESID 139 (E): CB 29.000 29.000 29.176 -0.176 RESID 139 (E): H 8.095 8.095 8.662 -0.567 RESID 140 (E): N 119.980 119.980 119.291 0.689 RESID 140 (E): HA 3.905 3.905 4.126 -0.221 RESID 140 (E): CA 58.532 58.532 59.003 -0.471 RESID 140 (E): CB 29.707 29.707 29.911 -0.204 RESID 140 (E): H 8.759 8.759 8.460 0.299 RESID 141 (F): N 123.408 123.408 121.815 1.593 RESID 141 (F): HA 3.731 3.731 4.060 -0.329 RESID 141 (F): CA 61.983 61.983 61.866 0.117 RESID 141 (F): CB 40.173 40.173 39.324 0.849 RESID 141 (F): H 8.639 8.639 8.341 0.298 RESID 142 (V): N 119.839 119.839 118.936 0.903 RESID 142 (V): HA 3.044 3.044 3.415 -0.371 RESID 142 (V): CA 67.118 67.118 66.830 0.288 RESID 142 (V): CB 31.515 31.515 31.247 0.268 RESID 142 (V): H 8.781 8.781 8.700 0.081 RESID 143 (Q): N 118.240 118.240 118.035 0.205 RESID 143 (Q): HA 3.802 3.802 4.026 -0.224 RESID 143 (Q): CA 58.817 58.817 58.570 0.247 RESID 143 (Q): CB 28.175 28.175 28.926 -0.751 RESID 143 (Q): H 7.491 7.491 7.501 -0.010 RESID 144 (M): N 116.028 116.028 117.400 -1.372 RESID 144 (M): HA 4.145 4.145 4.158 -0.013 RESID 144 (M): CA 55.939 55.939 57.639 -1.700 RESID 144 (M): CB 31.345 31.345 32.269 -0.924 RESID 144 (M): H 7.176 7.176 7.141 0.035 RESID 145 (M): N 116.272 116.272 117.715 -1.443 RESID 145 (M): HA 4.301 4.301 4.169 0.132 RESID 145 (M): CA 55.416 55.416 57.655 -2.239 RESID 145 (M): CB 32.831 32.831 33.145 -0.314 RESID 145 (M): H 7.831 7.831 8.246 -0.415 RESID 146 (T): N 110.389 110.389 112.914 -2.525 RESID 146 (T): HA 4.308 4.308 4.432 -0.124 RESID 146 (T): CA 61.942 61.942 61.903 0.039 RESID 146 (T): CB 70.244 70.244 69.030 1.214 RESID 146 (T): H 7.474 7.474 7.451 0.023 RESID 147 (A): N 126.864 126.864 125.217 1.647 RESID 147 (A): HA 4.208 4.208 4.207 0.001 RESID 147 (A): CA 52.998 52.998 52.491 0.507 RESID 147 (A): CB 19.116 19.116 19.762 -0.646 RESID 147 (A): H 7.622 7.622 7.180 0.442 N HA C CA CB H RESID 3 (Q): -0.539 -0.330 ----- -0.373 -0.166 0.255 RESID 4 (L): -1.710 -0.079 ----- 0.369 0.397 -0.141 RESID 5 (T): 2.577 -0.058 ----- 0.207 -0.599 1.023 RESID 6 (E): -0.293 -0.044 ----- 0.010 -0.261 0.085 RESID 7 (E): 1.390 0.010 ----- 0.668 -0.262 0.691 RESID 8 (Q): 1.124 -0.356 ----- 0.307 0.552 0.013 RESID 9 (I): -1.256 -0.377 ----- 1.320 0.017 -0.207 RESID 10 (A): -0.479 0.111 ----- -0.032 -0.355 -0.306 RESID 11 (E): 1.266 0.081 ----- 0.605 -0.114 0.189 RESID 12 (F): 0.564 0.723 ----- -2.539 -1.127 1.049 RESID 13 (K): 4.783 -0.105 ----- -0.153 -0.554 0.301 RESID 14 (E): 2.156 -0.049 ----- 0.600 0.030 0.115 RESID 15 (A): -0.170 0.192 ----- 0.205 -0.265 0.165 RESID 16 (F): 0.369 -0.176 ----- 1.034 0.833 0.863 RESID 17 (S): 0.147 0.046 ----- 0.543 -0.158 0.431 RESID 18 (L): 0.786 -0.054 ----- 0.472 -0.660 0.023 RESID 19 (F): -1.060 -0.196 ----- -0.287 2.012 -0.139 RESID 20 (D): -2.102 0.247 ----- -2.108 -0.984 0.011 RESID 21 (K): 0.090 -0.021 ----- -0.004 -0.194 -0.381 RESID 22 (D): -1.160 0.101 ----- -1.084 -0.685 -0.237 RESID 23 (G): -0.009 ----- ----- 0.967 ----- 0.016 RESID 24 (D): 0.135 -0.096 ----- 0.332 -1.495 0.168 RESID 25 (G): 2.777 ----- ----- -0.087 ----- 1.190 RESID 26 (T): 0.237 -0.046 ----- -1.101 0.826 -0.234 RESID 27 (I): -0.864 -0.017 ----- 0.566 1.633 0.887 RESID 28 (T): -1.732 -0.103 ----- -0.218 0.567 -0.948 RESID 29 (T): -0.386 -0.296 ----- 0.400 -0.211 0.350 RESID 30 (K): 0.164 -0.118 ----- 0.650 0.485 -0.049 RESID 31 (E): 1.416 -0.134 ----- 0.123 -0.100 0.206 RESID 32 (L): -0.264 -0.020 ----- 0.452 0.639 0.314 RESID 33 (G): 1.423 ----- ----- 1.030 ----- 0.967 RESID 34 (T): -1.263 0.045 ----- 0.171 -0.216 0.508 RESID 35 (V): 0.487 -0.055 ----- -0.492 -0.330 -0.046 RESID 36 (M): -1.132 -0.215 ----- 1.812 -0.530 0.255 RESID 37 (R): 1.407 0.786 ----- -0.536 -0.448 0.648 RESID 38 (S): 4.900 0.134 ----- 0.802 0.017 0.366 RESID 39 (L): 0.374 0.137 ----- -0.973 -0.063 -0.411 RESID 40 (G): 1.281 ----- ----- 1.145 ----- 0.365 RESID 41 (Q): -1.571 0.057 ----- -0.346 -1.177 -0.206 RESID 42 (N): -6.708 0.213 ----- 1.022 0.317 0.028 RESID 43 (P): ----- 0.279 ----- -0.453 -0.247 ----- RESID 44 (T): 0.594 0.016 ----- 0.407 -0.019 0.519 RESID 45 (E): -2.809 0.101 ----- -0.418 ----- -0.182 RESID 46 (A): 0.301 -0.039 ----- 0.639 -0.012 0.048 RESID 47 (E): -1.234 0.104 ----- -0.038 0.241 0.047 RESID 48 (L): 0.468 0.120 ----- 0.107 0.721 -0.400 RESID 49 (Q): 0.850 -0.189 ----- 0.279 0.376 0.607 RESID 50 (D): -1.061 0.106 ----- 0.794 0.018 0.407 RESID 51 (M): -0.746 0.087 ----- 0.035 0.263 0.208 RESID 52 (I): -0.841 0.048 ----- -0.726 -0.383 0.020 RESID 53 (N): 1.554 -0.017 ----- 0.557 0.155 0.696 RESID 54 (E): -1.229 -0.047 ----- 1.081 1.118 -0.668 RESID 55 (V): 1.610 0.064 ----- -0.711 0.595 0.083 RESID 56 (D): -1.659 -0.279 ----- -0.707 0.171 -0.209 RESID 57 (A): 2.699 0.080 ----- 0.639 -0.056 -0.149 RESID 58 (D): -2.313 0.046 ----- -0.483 -0.782 0.154 RESID 59 (G): -0.959 ----- ----- 1.272 ----- -0.391 RESID 60 (N): -0.525 -0.106 ----- 0.305 -2.225 -0.387 RESID 61 (G): 3.140 ----- ----- 0.134 ----- 1.355 RESID 62 (T): -1.723 -0.416 ----- -0.886 0.122 -0.754 RESID 63 (I): 1.161 0.846 ----- 0.224 2.119 0.005 RESID 64 (D): 0.123 0.632 ----- -1.258 -0.483 0.362 RESID 65 (F): -1.508 0.536 ----- 1.880 -0.704 0.209 RESID 66 (P): ----- 0.245 ----- 1.992 0.085 ----- RESID 67 (E): -0.350 0.045 ----- -0.658 1.017 0.208 RESID 68 (F): 4.403 -0.509 ----- 0.745 1.141 1.092 RESID 69 (L): -1.263 -0.572 ----- 0.114 0.026 1.540 RESID 70 (T): 0.974 0.006 ----- 0.208 -0.150 -0.399 RESID 71 (M): -0.377 -0.306 ----- -0.332 -1.375 -0.191 RESID 72 (M): 0.456 -0.375 ----- -1.966 -3.535 0.141 RESID 73 (A): -1.726 0.117 ----- -1.211 0.857 0.059 RESID 74 (R): -0.115 0.156 ----- -1.056 0.540 -0.821 RESID 76 (M): ----- 0.135 ----- -1.481 0.524 ----- RESID 77 (K): 2.346 0.117 ----- -0.086 -0.097 0.704 RESID 78 (D): 1.879 -0.039 ----- 0.156 0.085 -0.119 RESID 79 (T): -0.339 -0.171 ----- 0.030 0.048 0.017 RESID 80 (D): 0.008 -0.010 ----- 0.242 0.480 0.208 RESID 81 (S): 0.506 0.313 ----- -1.778 0.664 0.277 RESID 82 (E): 1.851 -0.007 ----- -0.526 0.659 -0.404 RESID 83 (E): 0.320 -0.075 ----- 0.146 0.209 -0.365 RESID 84 (E): -0.863 -0.163 ----- 1.137 0.428 0.451 RESID 85 (I): 0.441 -0.178 ----- -0.338 -0.534 0.203 RESID 86 (R): 2.379 0.148 ----- 0.164 -0.110 0.237 RESID 87 (E): -0.678 0.016 ----- 0.155 -0.293 0.525 RESID 88 (A): -1.380 0.404 ----- -0.027 -0.786 -0.364 RESID 89 (F): -0.413 -0.652 ----- 0.627 0.338 0.252 RESID 90 (R): -2.645 -0.170 ----- -0.080 0.333 0.383 RESID 91 (V): 1.000 -0.231 ----- 1.123 0.044 -0.046 RESID 92 (F): 1.962 -0.145 ----- 1.928 0.788 0.454 RESID 93 (D): -3.473 -0.117 ----- -2.210 -1.927 0.031 RESID 94 (K): -0.871 -0.245 ----- 1.177 -0.002 -0.523 RESID 95 (D): -1.055 0.033 ----- -0.659 -0.609 0.308 RESID 96 (G): 0.924 ----- ----- 1.163 ----- -0.128 RESID 97 (N): 1.136 0.049 ----- -0.180 -0.935 -0.361 RESID 98 (G): 5.478 ----- ----- -0.494 ----- 1.851 RESID 99 (Y): -2.112 -0.019 ----- -1.556 0.564 -1.001 RESID 100 (I): 4.276 0.373 ----- 0.651 -0.972 1.289 RESID 101 (S): 1.740 -0.002 ----- 0.002 0.248 0.367 RESID 102 (A): -0.680 -0.196 ----- 0.946 -0.556 0.301 RESID 103 (A): -3.086 0.085 ----- 0.239 -0.117 0.515 RESID 104 (E): 1.079 -0.031 ----- 0.586 -0.503 0.359 RESID 105 (L): 1.344 0.159 ----- 0.553 0.371 0.224 RESID 106 (R): -0.088 -0.117 ----- -0.021 0.507 0.707 RESID 107 (H): 0.375 -0.052 ----- 0.188 1.266 -0.085 RESID 108 (V): 0.473 -0.220 ----- 0.436 0.604 0.644 RESID 109 (M): -2.654 0.183 ----- -1.175 ----- 0.325 RESID 110 (T): 3.987 0.193 ----- 0.663 0.833 0.158 RESID 111 (N): 3.766 -0.071 ----- 1.122 -0.488 0.410 RESID 112 (L): -0.055 0.095 ----- -1.046 -0.620 0.029 RESID 113 (G): 1.080 ----- ----- 0.936 ----- 0.247 RESID 114 (E): -0.741 -0.151 ----- -0.293 -1.259 0.107 RESID 115 (K): 1.613 0.056 ----- -1.383 -0.152 0.031 RESID 116 (L): -0.712 0.057 ----- 0.791 -0.016 -0.162 RESID 117 (T): 3.647 -0.163 ----- 0.384 -0.439 1.203 RESID 118 (D): -0.260 -0.031 ----- -0.558 -1.082 0.083 RESID 119 (E): -0.158 0.048 ----- 1.046 -0.390 0.342 RESID 120 (E): 0.515 -0.063 ----- 0.066 1.449 0.250 RESID 121 (V): 3.056 -0.251 ----- 0.188 -0.182 -0.013 RESID 122 (D): 1.420 -0.062 ----- 0.362 -0.599 0.362 RESID 123 (E): -0.780 0.027 ----- 0.037 -0.018 0.506 RESID 124 (M): 3.540 0.090 ----- 1.265 1.050 0.546 RESID 125 (I): -0.748 0.015 ----- 0.451 -0.192 0.575 RESID 126 (R): -0.213 0.117 ----- 0.422 0.182 0.586 RESID 127 (E): -2.973 -0.184 ----- 0.382 0.010 0.154 RESID 128 (A): -2.107 0.292 ----- -1.615 2.933 -0.254 RESID 129 (D): -1.462 -0.208 ----- 0.324 1.142 -0.075 RESID 130 (I): 3.734 0.058 ----- -0.242 0.245 -0.021 RESID 131 (D): -0.975 0.015 ----- 0.000 -0.335 0.211 RESID 132 (G): 0.092 ----- ----- 1.445 ----- -0.137 RESID 133 (D): 1.004 -0.078 ----- 0.013 -1.067 -0.345 RESID 134 (G): 3.894 ----- ----- 0.905 ----- 1.534 RESID 135 (Q): -2.278 0.268 ----- -1.719 -1.071 -0.594 RESID 136 (V): 3.902 0.129 ----- 1.587 2.021 0.451 RESID 137 (N): 2.722 0.671 ----- 0.099 -0.944 0.633 RESID 138 (Y): -3.075 -0.613 ----- -1.007 -0.759 -0.346 RESID 139 (E): -0.449 -0.245 ----- 0.477 -0.176 -0.567 RESID 140 (E): 0.689 -0.221 ----- -0.471 -0.204 0.299 RESID 141 (F): 1.593 -0.329 ----- 0.117 0.849 0.298 RESID 142 (V): 0.903 -0.371 ----- 0.288 0.268 0.081 RESID 143 (Q): 0.205 -0.224 ----- 0.247 -0.751 -0.010 RESID 144 (M): -1.372 -0.013 ----- -1.700 -0.924 0.035 RESID 145 (M): -1.443 0.132 ----- -2.239 -0.314 -0.415 RESID 146 (T): -2.525 -0.124 ----- 0.039 1.214 0.023 RESID 147 (A): 1.647 0.001 ----- 0.507 -0.646 0.442 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 141 Average Difference: -0.248 +/- 1.921 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 156 Average Difference: -0.011 +/- 0.253 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: 0.880 ppm Count: 145 Average Difference: -0.064 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 132 Average Difference: 0.023 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 141 Average Difference: -0.179 +/- 0.485 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.503 0.137 RESID 2 (D): CA 54.613 54.613 55.214 -0.601 RESID 2 (D): CB 41.351 41.351 40.356 0.995 RESID 3 (Q): N 120.300 120.300 118.276 2.024 RESID 3 (Q): HA 4.373 4.373 4.207 0.166 RESID 3 (Q): CA 55.498 55.498 56.459 -0.961 RESID 3 (Q): CB 29.778 29.778 29.508 0.270 RESID 3 (Q): H 8.388 8.388 8.031 0.357 RESID 4 (L): N 123.525 123.525 121.259 2.266 RESID 4 (L): HA 4.687 4.687 4.789 -0.102 RESID 4 (L): CA 54.359 54.359 54.233 0.126 RESID 4 (L): CB 43.653 43.653 43.699 -0.046 RESID 4 (L): H 8.299 8.299 8.540 -0.241 RESID 5 (T): N 113.299 113.299 112.661 0.638 RESID 5 (T): HA 4.476 4.476 4.560 -0.084 RESID 5 (T): CA 60.463 60.463 60.189 0.274 RESID 5 (T): CB 71.250 71.250 71.275 -0.025 RESID 5 (T): H 8.651 8.651 7.989 0.662 RESID 6 (E): N 120.620 120.620 121.265 -0.645 RESID 6 (E): HA 3.975 3.975 3.988 -0.013 RESID 6 (E): CA 59.935 59.935 59.978 -0.043 RESID 6 (E): CB 29.199 29.199 29.679 -0.480 RESID 6 (E): H 9.014 9.014 8.870 0.144 RESID 7 (E): N 119.586 119.586 118.123 1.463 RESID 7 (E): HA 4.068 4.068 4.004 0.064 RESID 7 (E): CA 59.943 59.943 58.979 0.964 RESID 7 (E): CB 29.078 29.078 29.353 -0.275 RESID 7 (E): H 8.713 8.713 8.284 0.429 RESID 8 (Q): N 120.413 120.413 119.104 1.309 RESID 8 (Q): HA 3.825 3.825 3.935 -0.110 RESID 8 (Q): CA 58.775 58.775 58.342 0.433 RESID 8 (Q): CB 29.460 29.460 28.671 0.789 RESID 8 (Q): H 7.719 7.719 7.561 0.158 RESID 9 (I): N 119.362 119.362 120.511 -1.149 RESID 9 (I): HA 3.668 3.668 3.826 -0.158 RESID 9 (I): CA 66.235 66.235 64.989 1.246 RESID 9 (I): CB 37.821 37.821 37.913 -0.092 RESID 9 (I): H 8.267 8.267 8.172 0.095 RESID 10 (A): N 121.321 121.321 121.673 -0.352 RESID 10 (A): HA 4.118 4.118 4.050 0.068 RESID 10 (A): CA 55.397 55.397 55.684 -0.287 RESID 10 (A): CB 17.796 17.796 17.904 -0.108 RESID 10 (A): H 8.023 8.023 8.207 -0.184 RESID 11 (E): N 119.865 119.865 119.060 0.805 RESID 11 (E): HA 4.141 4.141 4.093 0.048 RESID 11 (E): CA 59.411 59.411 59.157 0.254 RESID 11 (E): CB 29.208 29.208 29.246 -0.038 RESID 11 (E): H 7.761 7.761 7.460 0.301 RESID 12 (F): N 119.971 119.971 118.474 1.497 RESID 12 (F): HA 5.023 5.023 4.557 0.466 RESID 12 (F): CA 58.712 58.712 59.562 -0.850 RESID 12 (F): CB 37.517 37.517 38.371 -0.854 RESID 12 (F): H 8.479 8.479 7.232 1.247 RESID 13 (K): N 123.604 123.604 120.568 3.036 RESID 13 (K): HA 3.974 3.974 4.145 -0.171 RESID 13 (K): CA 59.956 59.956 60.173 -0.217 RESID 13 (K): CB 31.778 31.778 32.432 -0.654 RESID 13 (K): H 9.222 9.222 8.731 0.491 RESID 14 (E): N 120.976 120.976 118.850 2.126 RESID 14 (E): HA 4.113 4.113 4.105 0.008 RESID 14 (E): CA 59.562 59.562 59.473 0.089 RESID 14 (E): CB 29.415 29.415 29.341 0.074 RESID 14 (E): H 7.924 7.924 7.855 0.069 RESID 15 (A): N 122.303 122.303 120.242 2.061 RESID 15 (A): HA 4.324 4.324 4.166 0.158 RESID 15 (A): CA 55.138 55.138 54.503 0.635 RESID 15 (A): CB 18.002 18.002 18.291 -0.289 RESID 15 (A): H 7.990 7.990 7.573 0.417 RESID 16 (F): N 119.011 119.011 119.183 -0.172 RESID 16 (F): HA 3.270 3.270 3.838 -0.568 RESID 16 (F): CA 61.988 61.988 60.982 1.006 RESID 16 (F): CB 39.906 39.906 39.339 0.567 RESID 16 (F): H 8.666 8.666 7.962 0.704 RESID 17 (S): N 113.988 113.988 114.948 -0.960 RESID 17 (S): HA 4.086 4.086 4.054 0.032 RESID 17 (S): CA 61.532 61.532 61.737 -0.205 RESID 17 (S): CB 62.921 62.921 63.042 -0.121 RESID 17 (S): H 8.202 8.202 7.788 0.414 RESID 18 (L): N 120.913 120.913 119.851 1.062 RESID 18 (L): HA 3.950 3.950 3.984 -0.034 RESID 18 (L): CA 57.487 57.487 56.941 0.546 RESID 18 (L): CB 41.523 41.523 41.758 -0.235 RESID 18 (L): H 7.280 7.280 7.304 -0.024 RESID 19 (F): N 113.613 113.613 115.167 -1.554 RESID 19 (F): HA 4.032 4.032 4.202 -0.170 RESID 19 (F): CA 59.406 59.406 59.635 -0.229 RESID 19 (F): CB 41.557 41.557 39.391 2.166 RESID 19 (F): H 7.070 7.070 7.296 -0.226 RESID 20 (D): N 117.393 117.393 118.969 -1.576 RESID 20 (D): HA 4.593 4.593 4.359 0.234 RESID 20 (D): CA 52.468 52.468 54.327 -1.859 RESID 20 (D): CB 39.296 39.296 40.401 -1.105 RESID 20 (D): H 7.790 7.790 7.674 0.116 RESID 21 (K): N 124.292 124.292 125.148 -0.856 RESID 21 (K): HA 3.978 3.978 4.035 -0.057 RESID 21 (K): CA 58.320 58.320 58.141 0.179 RESID 21 (K): CB 32.673 32.673 32.852 -0.179 RESID 21 (K): H 7.707 7.707 8.130 -0.423 RESID 22 (D): N 114.139 114.139 115.215 -1.076 RESID 22 (D): HA 4.580 4.580 4.517 0.063 RESID 22 (D): CA 52.791 52.791 53.656 -0.865 RESID 22 (D): CB 39.565 39.565 40.572 -1.006 RESID 22 (D): H 8.025 8.025 7.970 0.055 RESID 23 (G): N 109.378 109.378 108.871 0.507 RESID 23 (G): CA 47.216 47.216 46.277 0.939 RESID 23 (G): H 7.661 7.661 7.701 -0.040 RESID 24 (D): N 121.022 121.022 119.953 1.069 RESID 24 (D): HA 4.515 4.515 4.553 -0.038 RESID 24 (D): CA 53.678 53.678 53.566 0.112 RESID 24 (D): CB 40.503 40.503 41.660 -1.157 RESID 24 (D): H 8.466 8.466 8.350 0.116 RESID 25 (G): N 112.810 112.810 109.880 2.930 RESID 25 (G): CA 45.346 45.346 45.298 0.048 RESID 25 (G): H 10.507 10.507 9.158 1.349 RESID 26 (T): N 112.094 112.094 112.174 -0.080 RESID 26 (T): HA 5.431 5.431 5.272 0.159 RESID 26 (T): CA 59.576 59.576 61.017 -1.440 RESID 26 (T): CB 72.730 72.730 71.537 1.192 RESID 26 (T): H 8.191 8.191 8.290 -0.099 RESID 27 (I): N 126.447 126.447 126.873 -0.426 RESID 27 (I): HA 4.767 4.767 4.472 0.295 RESID 27 (I): CA 61.130 61.130 60.815 0.315 RESID 27 (I): CB 39.988 39.988 38.321 1.667 RESID 27 (I): H 9.845 9.845 8.982 0.863 RESID 28 (T): N 116.315 116.315 118.371 -2.056 RESID 28 (T): HA 4.894 4.894 4.964 -0.070 RESID 28 (T): CA 59.217 59.217 59.497 -0.280 RESID 28 (T): CB 72.480 72.480 71.960 0.520 RESID 28 (T): H 8.322 8.322 8.976 -0.654 RESID 29 (T): N 112.270 112.270 113.820 -1.550 RESID 29 (T): HA 3.790 3.790 4.060 -0.270 RESID 29 (T): CA 66.207 66.207 65.691 0.516 RESID 29 (T): CB 67.737 67.737 68.100 -0.363 RESID 29 (T): H 9.251 9.251 8.874 0.377 RESID 30 (K): N 121.127 121.127 122.288 -1.161 RESID 30 (K): HA 4.118 4.118 3.999 0.119 RESID 30 (K): CA 59.257 59.257 59.687 -0.430 RESID 30 (K): CB 32.533 32.533 32.103 0.430 RESID 30 (K): H 7.569 7.569 7.623 -0.054 RESID 31 (E): N 121.876 121.876 119.593 2.283 RESID 31 (E): HA 4.016 4.016 4.108 -0.092 RESID 31 (E): CA 59.457 59.457 59.048 0.409 RESID 31 (E): CB 29.551 29.551 29.741 -0.190 RESID 31 (E): H 7.715 7.715 7.560 0.155 RESID 32 (L): N 120.674 120.674 121.036 -0.362 RESID 32 (L): HA 4.194 4.194 4.058 0.136 RESID 32 (L): CA 58.187 58.187 58.048 0.139 RESID 32 (L): CB 42.156 42.156 41.456 0.700 RESID 32 (L): H 8.592 8.592 8.632 -0.040 RESID 33 (G): N 106.859 106.859 104.297 2.562 RESID 33 (G): CA 48.227 48.227 47.235 0.992 RESID 33 (G): H 8.861 8.861 8.347 0.514 RESID 34 (T): N 118.512 118.512 119.277 -0.765 RESID 34 (T): HA 3.935 3.935 4.098 -0.163 RESID 34 (T): CA 66.964 66.964 66.241 0.723 RESID 34 (T): CB 68.610 68.610 68.848 -0.238 RESID 34 (T): H 7.965 7.965 7.243 0.722 RESID 35 (V): N 122.456 122.456 121.432 1.024 RESID 35 (V): HA 3.571 3.571 3.636 -0.065 RESID 35 (V): CA 66.559 66.559 66.491 0.068 RESID 35 (V): CB 31.531 31.531 31.248 0.283 RESID 35 (V): H 7.532 7.532 8.517 -0.985 RESID 36 (M): N 118.015 118.015 117.087 0.928 RESID 36 (M): HA 3.899 3.899 4.145 -0.246 RESID 36 (M): CA 60.156 60.156 58.905 1.251 RESID 36 (M): CB 31.731 31.731 32.207 -0.476 RESID 36 (M): H 8.525 8.525 7.752 0.773 RESID 37 (R): N 119.604 119.604 119.061 0.543 RESID 37 (R): HA 4.781 4.781 4.002 0.779 RESID 37 (R): CA 59.256 59.256 59.717 -0.461 RESID 37 (R): CB 29.613 29.613 30.023 -0.410 RESID 37 (R): H 8.579 8.579 7.878 0.701 RESID 38 (S): N 119.543 119.543 114.250 5.293 RESID 38 (S): HA 4.396 4.396 4.326 0.070 RESID 38 (S): CA 61.758 61.758 60.744 1.014 RESID 38 (S): CB 62.691 62.691 63.035 -0.344 RESID 38 (S): H 7.939 7.939 7.643 0.296 RESID 39 (L): N 120.454 120.454 120.305 0.149 RESID 39 (L): HA 4.441 4.441 4.417 0.024 RESID 39 (L): CA 54.616 54.616 55.589 -0.973 RESID 39 (L): CB 42.130 42.130 42.784 -0.654 RESID 39 (L): H 7.394 7.394 7.492 -0.098 RESID 40 (G): N 107.378 107.378 106.343 1.035 RESID 40 (G): CA 45.615 45.615 44.623 0.992 RESID 40 (G): H 7.897 7.897 8.019 -0.122 RESID 41 (Q): N 118.330 118.330 119.347 -1.017 RESID 41 (Q): HA 4.501 4.501 4.642 -0.141 RESID 41 (Q): CA 54.318 54.318 54.580 -0.262 RESID 41 (Q): CB 30.494 30.494 31.514 -1.020 RESID 41 (Q): H 7.883 7.883 8.175 -0.292 RESID 42 (N): N 116.488 116.488 122.436 -5.948 RESID 42 (N): HA 5.212 5.212 5.073 0.139 RESID 42 (N): CA 51.128 51.128 49.952 1.176 RESID 42 (N): CB 39.171 39.171 39.444 -0.273 RESID 42 (N): H 8.697 8.697 8.719 -0.022 RESID 43 (P): HA 4.784 4.784 4.788 -0.004 RESID 43 (P): CA 62.322 62.322 62.791 -0.469 RESID 43 (P): CB 32.278 32.278 33.207 -0.929 RESID 44 (T): N 112.452 112.452 111.582 0.870 RESID 44 (T): HA 4.461 4.461 4.551 -0.090 RESID 44 (T): CA 60.411 60.411 59.601 0.810 RESID 44 (T): CB 71.068 71.068 72.354 -1.286 RESID 44 (T): H 8.678 8.678 8.194 0.484 RESID 45 (E): N 120.954 120.954 124.905 -3.951 RESID 45 (E): HA 4.010 4.010 3.898 0.112 RESID 45 (E): CA 59.883 59.883 60.128 -0.245 RESID 45 (E): H 8.803 8.803 9.123 -0.320 RESID 46 (A): N 120.643 120.643 120.366 0.277 RESID 46 (A): HA 4.117 4.117 4.211 -0.094 RESID 46 (A): CA 55.013 55.013 54.370 0.643 RESID 46 (A): CB 18.173 18.173 18.161 0.012 RESID 46 (A): H 8.272 8.272 8.199 0.073 RESID 47 (E): N 119.059 119.059 120.178 -1.119 RESID 47 (E): HA 4.035 4.035 4.106 -0.071 RESID 47 (E): CA 59.163 59.163 58.921 0.242 RESID 47 (E): CB 29.926 29.926 29.796 0.130 RESID 47 (E): H 7.686 7.686 7.623 0.063 RESID 48 (L): N 119.848 119.848 119.464 0.384 RESID 48 (L): HA 4.025 4.025 4.018 0.007 RESID 48 (L): CA 57.841 57.841 57.942 -0.101 RESID 48 (L): CB 42.430 42.430 41.705 0.725 RESID 48 (L): H 8.036 8.036 8.649 -0.613 RESID 49 (Q): N 118.226 118.226 117.765 0.461 RESID 49 (Q): HA 3.803 3.803 4.000 -0.197 RESID 49 (Q): CA 58.561 58.561 58.541 0.020 RESID 49 (Q): CB 28.242 28.242 27.892 0.350 RESID 49 (Q): H 8.323 8.323 7.872 0.451 RESID 50 (D): N 119.928 119.928 120.641 -0.713 RESID 50 (D): HA 4.398 4.398 4.473 -0.075 RESID 50 (D): CA 57.609 57.609 56.725 0.884 RESID 50 (D): CB 40.633 40.633 40.830 -0.197 RESID 50 (D): H 8.147 8.147 7.795 0.352 RESID 51 (M): N 117.796 117.796 119.184 -1.388 RESID 51 (M): HA 4.050 4.050 4.044 0.006 RESID 51 (M): CA 59.555 59.555 59.671 -0.116 RESID 51 (M): CB 32.846 32.846 32.733 0.113 RESID 51 (M): H 7.814 7.814 7.760 0.054 RESID 52 (I): N 118.474 118.474 118.815 -0.341 RESID 52 (I): HA 3.599 3.599 3.537 0.062 RESID 52 (I): CA 64.106 64.106 65.066 -0.960 RESID 52 (I): CB 37.059 37.059 37.404 -0.345 RESID 52 (I): H 7.685 7.685 8.197 -0.512 RESID 53 (N): N 118.591 118.591 116.863 1.728 RESID 53 (N): HA 4.417 4.417 4.535 -0.118 RESID 53 (N): CA 55.905 55.905 55.619 0.286 RESID 53 (N): CB 37.991 37.991 37.690 0.301 RESID 53 (N): H 8.786 8.786 8.047 0.739 RESID 54 (E): N 115.327 115.327 117.465 -2.138 RESID 54 (E): HA 4.048 4.048 4.193 -0.145 RESID 54 (E): CA 59.077 59.077 58.264 0.813 RESID 54 (E): CB 30.925 30.925 30.129 0.796 RESID 54 (E): H 7.368 7.368 7.773 -0.405 RESID 55 (V): N 111.285 111.285 110.821 0.464 RESID 55 (V): HA 4.227 4.227 4.208 0.019 RESID 55 (V): CA 60.832 60.832 60.762 0.070 RESID 55 (V): CB 33.316 33.316 32.452 0.864 RESID 55 (V): H 7.133 7.133 7.277 -0.144 RESID 56 (D): N 121.291 121.291 121.608 -0.317 RESID 56 (D): HA 4.468 4.468 4.932 -0.464 RESID 56 (D): CA 53.700 53.700 53.047 0.652 RESID 56 (D): CB 40.583 40.583 40.506 0.077 RESID 56 (D): H 7.567 7.567 7.518 0.049 RESID 57 (A): N 131.432 131.432 130.487 0.945 RESID 57 (A): HA 4.229 4.229 4.177 0.052 RESID 57 (A): CA 54.355 54.355 53.831 0.524 RESID 57 (A): CB 19.695 19.695 19.921 -0.226 RESID 57 (A): H 8.064 8.064 8.832 -0.768 RESID 58 (D): N 114.063 114.063 116.084 -2.021 RESID 58 (D): HA 4.637 4.637 4.602 0.035 RESID 58 (D): CA 52.768 52.768 53.344 -0.576 RESID 58 (D): CB 39.848 39.848 40.495 -0.647 RESID 58 (D): H 8.211 8.211 8.177 0.034 RESID 59 (G): N 108.646 108.646 109.085 -0.439 RESID 59 (G): CA 47.200 47.200 45.939 1.261 RESID 59 (G): H 7.584 7.584 7.922 -0.338 RESID 60 (N): N 118.886 118.886 118.620 0.266 RESID 60 (N): HA 4.620 4.620 4.764 -0.144 RESID 60 (N): CA 52.677 52.677 52.317 0.360 RESID 60 (N): CB 37.579 37.579 39.633 -2.054 RESID 60 (N): H 8.162 8.162 8.686 -0.524 RESID 61 (G): N 113.458 113.458 109.704 3.754 RESID 61 (G): CA 45.639 45.639 45.465 0.174 RESID 61 (G): H 10.568 10.568 9.110 1.458 RESID 62 (T): N 108.490 108.490 110.274 -1.784 RESID 62 (T): HA 4.800 4.800 5.178 -0.378 RESID 62 (T): CA 59.327 59.327 59.964 -0.637 RESID 62 (T): CB 72.409 72.409 72.648 -0.239 RESID 62 (T): H 7.643 7.643 8.292 -0.649 RESID 63 (I): N 123.350 123.350 123.439 -0.089 RESID 63 (I): HA 5.214 5.214 4.805 0.409 RESID 63 (I): CA 59.051 59.051 60.554 -1.503 RESID 63 (I): CB 39.605 39.605 38.421 1.184 RESID 63 (I): H 8.544 8.544 8.439 0.105 RESID 64 (D): N 128.480 128.480 128.707 -0.227 RESID 64 (D): HA 5.507 5.507 5.146 0.361 RESID 64 (D): CA 51.985 51.985 53.421 -1.436 RESID 64 (D): CB 42.203 42.203 41.531 0.672 RESID 64 (D): H 8.902 8.902 8.119 0.783 RESID 65 (F): N 118.622 118.622 120.374 -1.752 RESID 65 (F): HA 3.979 3.979 3.602 0.377 RESID 65 (F): CA 63.085 63.085 61.592 1.493 RESID 65 (F): CB 35.902 35.902 36.552 -0.650 RESID 65 (F): H 8.967 8.967 8.827 0.140 RESID 66 (P): HA 3.888 3.888 3.697 0.191 RESID 66 (P): CA 66.850 66.850 64.785 2.065 RESID 66 (P): CB 30.800 30.800 30.703 0.097 RESID 67 (E): N 118.243 118.243 119.314 -1.071 RESID 67 (E): HA 3.965 3.965 3.975 -0.010 RESID 67 (E): CA 59.045 59.045 59.692 -0.647 RESID 67 (E): CB 29.874 29.874 29.029 0.845 RESID 67 (E): H 8.420 8.420 7.963 0.457 RESID 68 (F): N 124.020 124.020 120.168 3.852 RESID 68 (F): HA 3.785 3.785 4.269 -0.484 RESID 68 (F): CA 61.487 61.487 60.947 0.540 RESID 68 (F): CB 40.782 40.782 39.608 1.174 RESID 68 (F): H 8.638 8.638 7.606 1.032 RESID 69 (L): N 120.062 120.062 120.725 -0.663 RESID 69 (L): HA 3.368 3.368 3.966 -0.598 RESID 69 (L): CA 57.854 57.854 57.987 -0.133 RESID 69 (L): CB 41.385 41.385 41.508 -0.123 RESID 69 (L): H 8.972 8.972 7.488 1.484 RESID 70 (T): N 115.488 115.488 114.083 1.405 RESID 70 (T): HA 3.697 3.697 3.871 -0.174 RESID 70 (T): CA 66.558 66.558 66.053 0.505 RESID 70 (T): CB 68.396 68.396 68.792 -0.396 RESID 70 (T): H 7.855 7.855 8.244 -0.389 RESID 71 (M): N 119.627 119.627 121.378 -1.751 RESID 71 (M): HA 3.757 3.757 3.942 -0.185 RESID 71 (M): CA 58.334 58.334 58.693 -0.359 RESID 71 (M): CB 30.736 30.736 31.914 -1.178 RESID 71 (M): H 7.155 7.155 7.427 -0.272 RESID 72 (M): N 116.046 116.046 116.959 -0.913 RESID 72 (M): HA 3.977 3.977 3.779 0.198 RESID 72 (M): CA 55.138 55.138 58.915 -3.777 RESID 72 (M): CB 29.103 29.103 31.711 -2.608 RESID 72 (M): H 7.646 7.646 7.204 0.442 RESID 73 (A): N 120.685 120.685 119.612 1.073 RESID 73 (A): HA 4.182 4.182 4.063 0.119 RESID 73 (A): CA 53.100 53.100 54.409 -1.309 RESID 73 (A): CB 19.292 19.292 18.212 1.080 RESID 73 (A): H 8.080 8.080 7.491 0.589 RESID 74 (R): N 118.501 118.501 119.684 -1.183 RESID 74 (R): HA 4.188 4.188 4.000 0.188 RESID 74 (R): CA 56.977 56.977 58.593 -1.616 RESID 74 (R): CB 30.517 30.517 29.914 0.603 RESID 74 (R): H 7.367 7.367 8.051 -0.684 RESID 76 (M): HA 4.413 4.413 4.148 0.265 RESID 76 (M): CA 55.804 55.804 57.644 -1.840 RESID 76 (M): CB 33.291 33.291 33.061 0.230 RESID 77 (K): N 121.563 121.563 115.333 6.230 RESID 77 (K): HA 4.321 4.321 4.560 -0.239 RESID 77 (K): CA 56.418 56.418 55.274 1.144 RESID 77 (K): CB 33.251 33.251 34.713 -1.462 RESID 77 (K): H 8.253 8.253 7.985 0.268 RESID 78 (D): N 121.953 121.953 118.617 3.336 RESID 78 (D): HA 4.618 4.618 4.321 0.297 RESID 78 (D): CA 54.855 54.855 55.407 -0.552 RESID 78 (D): CB 41.116 41.116 39.831 1.285 RESID 78 (D): H 8.362 8.362 8.513 -0.151 RESID 79 (T): N 113.276 113.276 111.685 1.591 RESID 79 (T): HA 4.305 4.305 4.498 -0.193 RESID 79 (T): CA 62.124 62.124 61.436 0.688 RESID 79 (T): CB 69.634 69.634 70.390 -0.756 RESID 79 (T): H 8.014 8.014 7.856 0.158 RESID 80 (D): N 122.850 122.850 122.517 0.333 RESID 80 (D): HA 4.675 4.675 4.624 0.051 RESID 80 (D): CA 54.655 54.655 55.444 -0.789 RESID 80 (D): CB 41.424 41.424 41.056 0.368 RESID 80 (D): H 8.316 8.316 8.520 -0.204 RESID 81 (S): N 116.864 116.864 116.837 0.027 RESID 81 (S): HA 4.429 4.429 4.208 0.221 RESID 81 (S): CA 59.337 59.337 61.339 -2.002 RESID 81 (S): CB 63.672 63.672 62.904 0.769 RESID 81 (S): H 8.391 8.391 8.522 -0.131 RESID 82 (E): N 122.561 122.561 122.193 0.368 RESID 82 (E): HA 4.073 4.073 4.116 -0.043 RESID 82 (E): CA 59.179 59.179 58.794 0.385 RESID 82 (E): CB 29.512 29.512 29.119 0.393 RESID 82 (E): H 8.479 8.479 8.277 0.202 RESID 83 (E): N 119.348 119.348 119.603 -0.255 RESID 83 (E): HA 4.044 4.044 4.006 0.038 RESID 83 (E): CA 59.647 59.647 59.141 0.506 RESID 83 (E): CB 29.531 29.531 29.384 0.147 RESID 83 (E): H 8.279 8.279 7.809 0.470 RESID 84 (E): N 118.810 118.810 119.303 -0.493 RESID 84 (E): HA 4.113 4.113 4.207 -0.094 RESID 84 (E): CA 59.477 59.477 58.837 0.640 RESID 84 (E): CB 29.669 29.669 29.245 0.423 RESID 84 (E): H 8.062 8.062 8.191 -0.129 RESID 85 (I): N 122.019 122.019 120.548 1.471 RESID 85 (I): HA 3.918 3.918 3.965 -0.047 RESID 85 (I): CA 65.327 65.327 64.882 0.445 RESID 85 (I): CB 37.428 37.428 37.979 -0.551 RESID 85 (I): H 8.008 8.008 7.619 0.389 RESID 86 (R): N 121.851 121.851 120.319 1.532 RESID 86 (R): HA 4.166 4.166 4.125 0.041 RESID 86 (R): CA 60.026 60.026 60.310 -0.284 RESID 86 (R): CB 29.967 29.967 30.136 -0.169 RESID 86 (R): H 8.446 8.446 8.638 -0.192 RESID 87 (E): N 118.621 118.621 119.100 -0.479 RESID 87 (E): HA 4.110 4.110 4.019 0.091 RESID 87 (E): CA 59.107 59.107 59.660 -0.553 RESID 87 (E): CB 29.426 29.426 29.476 -0.050 RESID 87 (E): H 8.149 8.149 8.428 -0.279 RESID 88 (A): N 121.741 121.741 121.750 -0.009 RESID 88 (A): HA 4.025 4.025 3.813 0.212 RESID 88 (A): CA 54.986 54.986 54.648 0.338 RESID 88 (A): CB 17.724 17.724 18.458 -0.734 RESID 88 (A): H 7.880 7.880 7.424 0.456 RESID 89 (F): N 118.057 118.057 119.861 -1.804 RESID 89 (F): HA 3.149 3.149 3.871 -0.722 RESID 89 (F): CA 62.366 62.366 61.534 0.832 RESID 89 (F): CB 39.337 39.337 39.107 0.230 RESID 89 (F): H 8.463 8.463 8.806 -0.343 RESID 90 (R): N 115.723 115.723 118.572 -2.849 RESID 90 (R): HA 3.892 3.892 4.032 -0.140 RESID 90 (R): CA 58.888 58.888 58.821 0.067 RESID 90 (R): CB 30.406 30.406 29.978 0.428 RESID 90 (R): H 7.775 7.775 8.157 -0.382 RESID 91 (V): N 118.161 118.161 117.817 0.344 RESID 91 (V): HA 3.524 3.524 3.624 -0.100 RESID 91 (V): CA 65.596 65.596 65.369 0.227 RESID 91 (V): CB 31.544 31.544 31.145 0.399 RESID 91 (V): H 7.484 7.484 7.283 0.201 RESID 92 (F): N 117.398 117.398 117.189 0.209 RESID 92 (F): HA 4.278 4.278 4.336 -0.058 RESID 92 (F): CA 58.681 58.681 57.687 0.994 RESID 92 (F): CB 39.854 39.854 38.761 1.093 RESID 92 (F): H 7.544 7.544 7.769 -0.225 RESID 93 (D): N 117.503 117.503 120.028 -2.525 RESID 93 (D): HA 4.541 4.541 4.405 0.136 RESID 93 (D): CA 52.182 52.182 53.837 -1.655 RESID 93 (D): CB 38.427 38.427 39.844 -1.417 RESID 93 (D): H 7.963 7.963 7.902 0.061 RESID 94 (K): N 125.976 125.976 124.380 1.596 RESID 94 (K): HA 3.906 3.906 4.106 -0.200 RESID 94 (K): CA 59.062 59.062 57.745 1.317 RESID 94 (K): CB 33.033 33.033 32.884 0.149 RESID 94 (K): H 7.585 7.585 7.963 -0.378 RESID 95 (D): N 114.100 114.100 114.628 -0.528 RESID 95 (D): HA 4.554 4.554 4.518 0.036 RESID 95 (D): CA 53.066 53.066 53.739 -0.673 RESID 95 (D): CB 39.749 39.749 40.050 -0.300 RESID 95 (D): H 8.186 8.186 8.205 -0.019 RESID 96 (G): N 109.383 109.383 108.149 1.234 RESID 96 (G): CA 47.148 47.148 46.094 1.054 RESID 96 (G): H 7.809 7.809 7.759 0.050 RESID 97 (N): N 119.744 119.744 119.382 0.362 RESID 97 (N): HA 4.646 4.646 4.669 -0.023 RESID 97 (N): CA 52.655 52.655 52.882 -0.227 RESID 97 (N): CB 38.189 38.189 38.946 -0.756 RESID 97 (N): H 8.336 8.336 8.600 -0.264 RESID 98 (G): N 112.937 112.937 107.821 5.116 RESID 98 (G): CA 45.032 45.032 45.767 -0.735 RESID 98 (G): H 10.653 10.653 8.704 1.949 RESID 99 (Y): N 115.956 115.956 117.787 -1.831 RESID 99 (Y): HA 5.061 5.061 4.914 0.147 RESID 99 (Y): CA 56.189 56.189 57.802 -1.613 RESID 99 (Y): CB 43.044 43.044 42.337 0.707 RESID 99 (Y): H 7.630 7.630 8.453 -0.823 RESID 100 (I): N 127.360 127.360 123.309 4.051 RESID 100 (I): HA 4.784 4.784 4.659 0.125 RESID 100 (I): CA 61.019 61.019 60.164 0.855 RESID 100 (I): CB 38.985 38.985 40.440 -1.455 RESID 100 (I): H 10.174 10.174 9.099 1.075 RESID 101 (S): N 124.117 124.117 122.295 1.822 RESID 101 (S): HA 4.885 4.885 4.902 -0.017 RESID 101 (S): CA 55.722 55.722 56.106 -0.384 RESID 101 (S): CB 66.631 66.631 66.008 0.623 RESID 101 (S): H 8.977 8.977 8.488 0.489 RESID 102 (A): N 123.057 123.057 123.093 -0.036 RESID 102 (A): HA 3.924 3.924 4.184 -0.260 RESID 102 (A): CA 55.954 55.954 55.140 0.814 RESID 102 (A): CB 17.891 17.891 18.528 -0.637 RESID 102 (A): H 9.261 9.261 8.883 0.378 RESID 103 (A): N 118.685 118.685 121.016 -2.331 RESID 103 (A): HA 4.024 4.024 3.950 0.074 RESID 103 (A): CA 55.219 55.219 54.851 0.368 RESID 103 (A): CB 18.315 18.315 18.253 0.062 RESID 103 (A): H 8.271 8.271 8.381 -0.110 RESID 104 (E): N 119.737 119.737 118.897 0.840 RESID 104 (E): HA 4.037 4.037 4.044 -0.007 RESID 104 (E): CA 59.250 59.250 59.146 0.104 RESID 104 (E): CB 29.216 29.216 29.703 -0.487 RESID 104 (E): H 7.857 7.857 7.542 0.315 RESID 105 (L): N 122.037 122.037 121.440 0.597 RESID 105 (L): HA 4.036 4.036 3.838 0.198 RESID 105 (L): CA 58.052 58.052 58.212 -0.160 RESID 105 (L): CB 42.114 42.114 41.755 0.358 RESID 105 (L): H 8.685 8.685 7.590 1.095 RESID 106 (R): N 118.484 118.484 118.388 0.096 RESID 106 (R): HA 3.708 3.708 3.806 -0.098 RESID 106 (R): CA 60.030 60.030 59.995 0.035 RESID 106 (R): CB 30.317 30.317 30.035 0.282 RESID 106 (R): H 8.682 8.682 8.007 0.675 RESID 107 (H): N 118.917 118.917 118.160 0.757 RESID 107 (H): HA 4.296 4.296 4.364 -0.068 RESID 107 (H): CA 59.842 59.842 59.092 0.750 RESID 107 (H): CB 30.576 30.576 29.433 1.143 RESID 107 (H): H 7.803 7.803 7.962 -0.159 RESID 108 (V): N 119.662 119.662 119.162 0.500 RESID 108 (V): HA 3.458 3.458 3.495 -0.037 RESID 108 (V): CA 66.452 66.452 65.867 0.585 RESID 108 (V): CB 31.593 31.593 31.609 -0.016 RESID 108 (V): H 7.887 7.887 7.474 0.413 RESID 109 (M): N 115.981 115.981 119.259 -3.278 RESID 109 (M): HA 4.296 4.296 4.091 0.205 RESID 109 (M): CA 57.062 57.062 57.651 -0.590 RESID 109 (M): H 8.128 8.128 8.530 -0.402 RESID 110 (T): N 116.866 116.866 111.144 5.722 RESID 110 (T): HA 4.080 4.080 3.838 0.242 RESID 110 (T): CA 66.402 66.402 65.340 1.062 RESID 110 (T): CB 68.574 68.574 68.334 0.240 RESID 110 (T): H 8.302 8.302 8.384 -0.082 RESID 111 (N): N 122.811 122.811 118.754 4.057 RESID 111 (N): HA 4.445 4.445 4.522 -0.077 RESID 111 (N): CA 55.811 55.811 54.929 0.882 RESID 111 (N): CB 37.975 37.975 38.617 -0.642 RESID 111 (N): H 7.849 7.849 7.527 0.322 RESID 112 (L): N 118.869 118.869 119.603 -0.734 RESID 112 (L): HA 4.345 4.345 4.245 0.100 RESID 112 (L): CA 55.091 55.091 55.881 -0.790 RESID 112 (L): CB 42.080 42.080 42.758 -0.678 RESID 112 (L): H 7.666 7.666 7.631 0.035 RESID 113 (G): N 107.124 107.124 106.150 0.974 RESID 113 (G): CA 45.416 45.416 44.473 0.943 RESID 113 (G): H 7.818 7.818 7.555 0.263 RESID 114 (E): N 120.113 120.113 120.812 -0.699 RESID 114 (E): HA 4.427 4.427 4.520 -0.093 RESID 114 (E): CA 54.596 54.596 54.403 0.193 RESID 114 (E): CB 30.710 30.710 31.329 -0.619 RESID 114 (E): H 7.895 7.895 7.731 0.164 RESID 115 (K): N 124.920 124.920 125.839 -0.919 RESID 115 (K): HA 4.380 4.380 4.219 0.161 RESID 115 (K): CA 55.393 55.393 56.974 -1.581 RESID 115 (K): CB 32.045 32.045 32.646 -0.601 RESID 115 (K): H 8.583 8.583 8.546 0.037 RESID 116 (L): N 124.979 124.979 123.493 1.486 RESID 116 (L): HA 4.767 4.767 4.624 0.143 RESID 116 (L): CA 54.081 54.081 53.764 0.317 RESID 116 (L): CB 44.532 44.532 45.176 -0.644 RESID 116 (L): H 8.082 8.082 8.247 -0.165 RESID 117 (T): N 114.448 114.448 111.031 3.417 RESID 117 (T): HA 4.452 4.452 4.652 -0.200 RESID 117 (T): CA 60.690 60.690 59.340 1.350 RESID 117 (T): CB 71.051 71.051 71.428 -0.377 RESID 117 (T): H 9.172 9.172 7.856 1.316 RESID 118 (D): N 121.175 121.175 121.302 -0.127 RESID 118 (D): HA 4.213 4.213 4.292 -0.079 RESID 118 (D): CA 57.992 57.992 57.792 0.200 RESID 118 (D): CB 39.670 39.670 40.530 -0.860 RESID 118 (D): H 8.889 8.889 8.914 -0.025 RESID 119 (E): N 119.386 119.386 119.132 0.254 RESID 119 (E): HA 4.088 4.088 4.151 -0.063 RESID 119 (E): CA 60.013 60.013 58.582 1.431 RESID 119 (E): CB 29.172 29.172 29.564 -0.392 RESID 119 (E): H 8.665 8.665 8.011 0.654 RESID 120 (E): N 120.564 120.564 120.316 0.248 RESID 120 (E): HA 3.982 3.982 4.065 -0.083 RESID 120 (E): CA 59.252 59.252 59.222 0.030 RESID 120 (E): CB 30.760 30.760 29.320 1.440 RESID 120 (E): H 7.715 7.715 7.488 0.227 RESID 121 (V): N 120.955 120.955 118.172 2.783 RESID 121 (V): HA 3.456 3.456 3.665 -0.209 RESID 121 (V): CA 66.881 66.881 66.434 0.447 RESID 121 (V): CB 31.330 31.330 30.819 0.511 RESID 121 (V): H 8.050 8.050 8.161 -0.111 RESID 122 (D): N 120.016 120.016 119.955 0.061 RESID 122 (D): HA 4.363 4.363 4.339 0.024 RESID 122 (D): CA 57.714 57.714 57.760 -0.046 RESID 122 (D): CB 40.453 40.453 40.589 -0.136 RESID 122 (D): H 7.980 7.980 7.641 0.339 RESID 123 (E): N 119.913 119.913 119.485 0.428 RESID 123 (E): HA 4.045 4.045 4.073 -0.028 RESID 123 (E): CA 59.305 59.305 59.215 0.090 RESID 123 (E): CB 29.279 29.279 29.351 -0.072 RESID 123 (E): H 8.033 8.033 7.757 0.276 RESID 124 (M): N 119.642 119.642 118.151 1.491 RESID 124 (M): HA 4.175 4.175 4.079 0.096 RESID 124 (M): CA 60.420 60.420 59.645 0.775 RESID 124 (M): CB 33.408 33.408 32.814 0.594 RESID 124 (M): H 7.930 7.930 7.317 0.613 RESID 125 (I): N 119.663 119.663 119.627 0.036 RESID 125 (I): HA 3.709 3.709 3.725 -0.016 RESID 125 (I): CA 64.339 64.339 64.172 0.166 RESID 125 (I): CB 36.335 36.335 36.494 -0.159 RESID 125 (I): H 8.147 8.147 7.922 0.225 RESID 126 (R): N 118.998 118.998 118.717 0.281 RESID 126 (R): HA 4.072 4.072 3.998 0.074 RESID 126 (R): CA 59.828 59.828 59.116 0.712 RESID 126 (R): CB 30.331 30.331 30.044 0.286 RESID 126 (R): H 8.431 8.431 8.363 0.068 RESID 127 (E): N 116.058 116.058 118.656 -2.598 RESID 127 (E): HA 3.984 3.984 4.144 -0.160 RESID 127 (E): CA 58.805 58.805 58.725 0.080 RESID 127 (E): CB 29.806 29.806 29.669 0.137 RESID 127 (E): H 7.899 7.899 7.709 0.190 RESID 128 (A): N 117.702 117.702 119.246 -1.544 RESID 128 (A): HA 4.453 4.453 4.177 0.276 RESID 128 (A): CA 51.720 51.720 53.231 -1.511 RESID 128 (A): CB 22.386 22.386 19.451 2.935 RESID 128 (A): H 7.222 7.222 7.476 -0.254 RESID 129 (D): N 117.996 117.996 119.514 -1.518 RESID 129 (D): HA 4.497 4.497 4.906 -0.409 RESID 129 (D): CA 54.336 54.336 53.938 0.398 RESID 129 (D): CB 40.682 40.682 39.648 1.034 RESID 129 (D): H 7.947 7.947 8.077 -0.130 RESID 130 (I): N 128.199 128.199 124.605 3.594 RESID 130 (I): HA 3.908 3.908 3.851 0.057 RESID 130 (I): CA 63.433 63.433 63.777 -0.344 RESID 130 (I): CB 38.738 38.738 38.573 0.165 RESID 130 (I): H 8.399 8.399 8.252 0.147 RESID 131 (D): N 116.628 116.628 117.727 -1.099 RESID 131 (D): HA 4.513 4.513 4.498 0.015 RESID 131 (D): CA 53.828 53.828 53.832 -0.004 RESID 131 (D): CB 39.989 39.989 40.374 -0.385 RESID 131 (D): H 8.258 8.258 8.552 -0.294 RESID 132 (G): N 108.616 108.616 108.548 0.068 RESID 132 (G): CA 47.527 47.527 46.013 1.514 RESID 132 (G): H 7.559 7.559 7.690 -0.131 RESID 133 (D): N 120.901 120.901 119.832 1.069 RESID 133 (D): HA 4.478 4.478 4.584 -0.106 RESID 133 (D): CA 53.653 53.653 53.582 0.071 RESID 133 (D): CB 40.271 40.271 41.457 -1.186 RESID 133 (D): H 8.340 8.340 8.790 -0.451 RESID 134 (G): N 112.918 112.918 108.975 3.943 RESID 134 (G): CA 45.868 45.868 45.006 0.862 RESID 134 (G): H 10.366 10.366 8.848 1.518 RESID 135 (Q): N 115.297 115.297 118.142 -2.845 RESID 135 (Q): HA 4.917 4.917 4.628 0.289 RESID 135 (Q): CA 53.227 53.227 54.883 -1.656 RESID 135 (Q): CB 32.342 32.342 33.410 -1.068 RESID 135 (Q): H 8.012 8.012 8.542 -0.530 RESID 136 (V): N 125.463 125.463 121.749 3.714 RESID 136 (V): HA 5.218 5.218 5.042 0.176 RESID 136 (V): CA 61.663 61.663 60.630 1.033 RESID 136 (V): CB 33.758 33.758 33.023 0.735 RESID 136 (V): H 9.133 9.133 8.680 0.453 RESID 137 (N): N 129.402 129.402 126.453 2.949 RESID 137 (N): HA 5.299 5.299 4.728 0.571 RESID 137 (N): CA 51.026 51.026 51.210 -0.184 RESID 137 (N): CB 38.285 38.285 39.531 -1.246 RESID 137 (N): H 9.634 9.634 8.146 1.488 RESID 138 (Y): N 118.585 118.585 120.975 -2.390 RESID 138 (Y): HA 3.342 3.342 3.640 -0.298 RESID 138 (Y): CA 62.517 62.517 62.712 -0.196 RESID 138 (Y): CB 37.696 37.696 38.716 -1.020 RESID 138 (Y): H 8.400 8.400 8.714 -0.314 RESID 139 (E): N 118.692 118.692 119.746 -1.054 RESID 139 (E): HA 3.618 3.618 4.038 -0.420 RESID 139 (E): CA 60.314 60.314 59.720 0.594 RESID 139 (E): CB 29.000 29.000 29.376 -0.376 RESID 139 (E): H 8.095 8.095 8.725 -0.630 RESID 140 (E): N 119.980 119.980 118.571 1.409 RESID 140 (E): HA 3.905 3.905 4.067 -0.162 RESID 140 (E): CA 58.532 58.532 58.661 -0.129 RESID 140 (E): CB 29.707 29.707 29.709 -0.002 RESID 140 (E): H 8.759 8.759 8.649 0.110 RESID 141 (F): N 123.408 123.408 121.580 1.828 RESID 141 (F): HA 3.731 3.731 4.105 -0.374 RESID 141 (F): CA 61.983 61.983 61.410 0.574 RESID 141 (F): CB 40.173 40.173 39.036 1.137 RESID 141 (F): H 8.639 8.639 8.198 0.441 RESID 142 (V): N 119.839 119.839 119.100 0.739 RESID 142 (V): HA 3.044 3.044 3.378 -0.334 RESID 142 (V): CA 67.118 67.118 66.808 0.310 RESID 142 (V): CB 31.515 31.515 31.531 -0.016 RESID 142 (V): H 8.781 8.781 8.361 0.420 RESID 143 (Q): N 118.240 118.240 118.157 0.083 RESID 143 (Q): HA 3.802 3.802 3.987 -0.185 RESID 143 (Q): CA 58.817 58.817 58.626 0.191 RESID 143 (Q): CB 28.175 28.175 28.489 -0.314 RESID 143 (Q): H 7.491 7.491 7.404 0.087 RESID 144 (M): N 116.028 116.028 119.284 -3.256 RESID 144 (M): HA 4.145 4.145 4.118 0.027 RESID 144 (M): CA 55.939 55.939 57.414 -1.475 RESID 144 (M): CB 31.345 31.345 32.374 -1.029 RESID 144 (M): H 7.176 7.176 7.466 -0.290 RESID 145 (M): N 116.272 116.272 118.616 -2.344 RESID 145 (M): HA 4.301 4.301 4.051 0.250 RESID 145 (M): CA 55.416 55.416 58.077 -2.661 RESID 145 (M): CB 32.831 32.831 32.849 -0.017 RESID 145 (M): H 7.831 7.831 7.957 -0.126 RESID 146 (T): N 110.389 110.389 112.946 -2.557 RESID 146 (T): HA 4.308 4.308 4.359 -0.051 RESID 146 (T): CA 61.942 61.942 61.472 0.470 RESID 146 (T): CB 70.244 70.244 69.010 1.234 RESID 146 (T): H 7.474 7.474 7.406 0.068 RESID 147 (A): N 126.864 126.864 125.386 1.478 RESID 147 (A): HA 4.208 4.208 4.131 0.077 RESID 147 (A): CA 52.998 52.998 53.381 -0.383 RESID 147 (A): CB 19.116 19.116 19.313 -0.197 RESID 147 (A): H 7.622 7.622 7.368 0.254 N HA C CA CB H RESID 3 (Q): 2.024 0.166 ----- -0.961 0.270 0.357 RESID 4 (L): 2.266 -0.102 ----- 0.126 -0.046 -0.241 RESID 5 (T): 0.638 -0.084 ----- 0.274 -0.025 0.662 RESID 6 (E): -0.645 -0.013 ----- -0.043 -0.480 0.144 RESID 7 (E): 1.463 0.064 ----- 0.964 -0.275 0.429 RESID 8 (Q): 1.309 -0.110 ----- 0.433 0.789 0.158 RESID 9 (I): -1.149 -0.158 ----- 1.246 -0.092 0.095 RESID 10 (A): -0.352 0.068 ----- -0.287 -0.108 -0.184 RESID 11 (E): 0.805 0.048 ----- 0.254 -0.038 0.301 RESID 12 (F): 1.497 0.466 ----- -0.850 -0.854 1.247 RESID 13 (K): 3.036 -0.171 ----- -0.217 -0.654 0.491 RESID 14 (E): 2.126 0.008 ----- 0.089 0.074 0.069 RESID 15 (A): 2.061 0.158 ----- 0.635 -0.289 0.417 RESID 16 (F): -0.172 -0.568 ----- 1.006 0.567 0.704 RESID 17 (S): -0.960 0.032 ----- -0.205 -0.121 0.414 RESID 18 (L): 1.062 -0.034 ----- 0.546 -0.235 -0.024 RESID 19 (F): -1.554 -0.170 ----- -0.229 2.166 -0.226 RESID 20 (D): -1.576 0.234 ----- -1.859 -1.105 0.116 RESID 21 (K): -0.856 -0.057 ----- 0.179 -0.179 -0.423 RESID 22 (D): -1.076 0.063 ----- -0.865 -1.006 0.055 RESID 23 (G): 0.507 ----- ----- 0.939 ----- -0.040 RESID 24 (D): 1.069 -0.038 ----- 0.112 -1.157 0.116 RESID 25 (G): 2.930 ----- ----- 0.048 ----- 1.349 RESID 26 (T): -0.080 0.159 ----- -1.440 1.192 -0.099 RESID 27 (I): -0.426 0.295 ----- 0.315 1.667 0.863 RESID 28 (T): -2.056 -0.070 ----- -0.280 0.520 -0.654 RESID 29 (T): -1.550 -0.270 ----- 0.516 -0.363 0.377 RESID 30 (K): -1.161 0.119 ----- -0.430 0.430 -0.054 RESID 31 (E): 2.283 -0.092 ----- 0.409 -0.190 0.155 RESID 32 (L): -0.362 0.136 ----- 0.139 0.700 -0.040 RESID 33 (G): 2.562 ----- ----- 0.992 ----- 0.514 RESID 34 (T): -0.765 -0.163 ----- 0.723 -0.238 0.722 RESID 35 (V): 1.024 -0.065 ----- 0.068 0.283 -0.985 RESID 36 (M): 0.928 -0.246 ----- 1.251 -0.476 0.773 RESID 37 (R): 0.543 0.779 ----- -0.461 -0.410 0.701 RESID 38 (S): 5.293 0.070 ----- 1.014 -0.344 0.296 RESID 39 (L): 0.149 0.024 ----- -0.973 -0.654 -0.098 RESID 40 (G): 1.035 ----- ----- 0.992 ----- -0.122 RESID 41 (Q): -1.017 -0.141 ----- -0.262 -1.020 -0.292 RESID 42 (N): -5.948 0.139 ----- 1.176 -0.273 -0.022 RESID 43 (P): ----- -0.004 ----- -0.469 -0.929 ----- RESID 44 (T): 0.870 -0.090 ----- 0.810 -1.286 0.484 RESID 45 (E): -3.951 0.112 ----- -0.245 ----- -0.320 RESID 46 (A): 0.277 -0.094 ----- 0.643 0.012 0.073 RESID 47 (E): -1.119 -0.071 ----- 0.242 0.130 0.063 RESID 48 (L): 0.384 0.007 ----- -0.101 0.725 -0.613 RESID 49 (Q): 0.461 -0.197 ----- 0.020 0.350 0.451 RESID 50 (D): -0.713 -0.075 ----- 0.884 -0.197 0.352 RESID 51 (M): -1.388 0.006 ----- -0.116 0.113 0.054 RESID 52 (I): -0.341 0.062 ----- -0.960 -0.345 -0.512 RESID 53 (N): 1.728 -0.118 ----- 0.286 0.301 0.739 RESID 54 (E): -2.138 -0.145 ----- 0.813 0.796 -0.405 RESID 55 (V): 0.464 0.019 ----- 0.070 0.864 -0.144 RESID 56 (D): -0.317 -0.464 ----- 0.652 0.077 0.049 RESID 57 (A): 0.945 0.052 ----- 0.524 -0.226 -0.768 RESID 58 (D): -2.021 0.035 ----- -0.576 -0.647 0.034 RESID 59 (G): -0.439 ----- ----- 1.261 ----- -0.338 RESID 60 (N): 0.266 -0.144 ----- 0.360 -2.054 -0.524 RESID 61 (G): 3.754 ----- ----- 0.174 ----- 1.458 RESID 62 (T): -1.784 -0.378 ----- -0.637 -0.239 -0.649 RESID 63 (I): -0.089 0.409 ----- -1.503 1.184 0.105 RESID 64 (D): -0.227 0.361 ----- -1.436 0.672 0.783 RESID 65 (F): -1.752 0.377 ----- 1.493 -0.650 0.140 RESID 66 (P): ----- 0.191 ----- 2.065 0.097 ----- RESID 67 (E): -1.071 -0.010 ----- -0.647 0.845 0.457 RESID 68 (F): 3.852 -0.484 ----- 0.540 1.174 1.032 RESID 69 (L): -0.663 -0.598 ----- -0.133 -0.123 1.484 RESID 70 (T): 1.405 -0.174 ----- 0.505 -0.396 -0.389 RESID 71 (M): -1.751 -0.185 ----- -0.359 -1.178 -0.272 RESID 72 (M): -0.913 0.198 ----- -3.777 -2.608 0.442 RESID 73 (A): 1.073 0.119 ----- -1.309 1.080 0.589 RESID 74 (R): -1.183 0.188 ----- -1.616 0.603 -0.684 RESID 76 (M): ----- 0.265 ----- -1.840 0.230 ----- RESID 77 (K): 6.230 -0.239 ----- 1.144 -1.462 0.268 RESID 78 (D): 3.336 0.297 ----- -0.552 1.285 -0.151 RESID 79 (T): 1.591 -0.193 ----- 0.688 -0.756 0.158 RESID 80 (D): 0.333 0.051 ----- -0.789 0.368 -0.204 RESID 81 (S): 0.027 0.221 ----- -2.002 0.769 -0.131 RESID 82 (E): 0.368 -0.043 ----- 0.385 0.393 0.202 RESID 83 (E): -0.255 0.038 ----- 0.506 0.147 0.470 RESID 84 (E): -0.493 -0.094 ----- 0.640 0.423 -0.129 RESID 85 (I): 1.471 -0.047 ----- 0.445 -0.551 0.389 RESID 86 (R): 1.532 0.041 ----- -0.284 -0.169 -0.192 RESID 87 (E): -0.479 0.091 ----- -0.553 -0.050 -0.279 RESID 88 (A): -0.009 0.212 ----- 0.338 -0.734 0.456 RESID 89 (F): -1.804 -0.722 ----- 0.832 0.230 -0.343 RESID 90 (R): -2.849 -0.140 ----- 0.067 0.428 -0.382 RESID 91 (V): 0.344 -0.100 ----- 0.227 0.399 0.201 RESID 92 (F): 0.209 -0.058 ----- 0.994 1.093 -0.225 RESID 93 (D): -2.525 0.136 ----- -1.655 -1.417 0.061 RESID 94 (K): 1.596 -0.200 ----- 1.317 0.149 -0.378 RESID 95 (D): -0.528 0.036 ----- -0.673 -0.300 -0.019 RESID 96 (G): 1.234 ----- ----- 1.054 ----- 0.050 RESID 97 (N): 0.362 -0.023 ----- -0.227 -0.756 -0.264 RESID 98 (G): 5.116 ----- ----- -0.735 ----- 1.949 RESID 99 (Y): -1.831 0.147 ----- -1.613 0.707 -0.823 RESID 100 (I): 4.051 0.125 ----- 0.855 -1.455 1.075 RESID 101 (S): 1.822 -0.017 ----- -0.384 0.623 0.489 RESID 102 (A): -0.036 -0.260 ----- 0.814 -0.637 0.378 RESID 103 (A): -2.331 0.074 ----- 0.368 0.062 -0.110 RESID 104 (E): 0.840 -0.007 ----- 0.104 -0.487 0.315 RESID 105 (L): 0.597 0.198 ----- -0.160 0.358 1.095 RESID 106 (R): 0.096 -0.098 ----- 0.035 0.282 0.675 RESID 107 (H): 0.757 -0.068 ----- 0.750 1.143 -0.159 RESID 108 (V): 0.500 -0.037 ----- 0.585 -0.016 0.413 RESID 109 (M): -3.278 0.205 ----- -0.590 ----- -0.402 RESID 110 (T): 5.722 0.242 ----- 1.062 0.240 -0.082 RESID 111 (N): 4.057 -0.077 ----- 0.882 -0.642 0.322 RESID 112 (L): -0.734 0.100 ----- -0.790 -0.678 0.035 RESID 113 (G): 0.974 ----- ----- 0.943 ----- 0.263 RESID 114 (E): -0.699 -0.093 ----- 0.193 -0.619 0.164 RESID 115 (K): -0.919 0.161 ----- -1.581 -0.601 0.037 RESID 116 (L): 1.486 0.143 ----- 0.317 -0.644 -0.165 RESID 117 (T): 3.417 -0.200 ----- 1.350 -0.377 1.316 RESID 118 (D): -0.127 -0.079 ----- 0.200 -0.860 -0.025 RESID 119 (E): 0.254 -0.063 ----- 1.431 -0.392 0.654 RESID 120 (E): 0.248 -0.083 ----- 0.030 1.440 0.227 RESID 121 (V): 2.783 -0.209 ----- 0.447 0.511 -0.111 RESID 122 (D): 0.061 0.024 ----- -0.046 -0.136 0.339 RESID 123 (E): 0.428 -0.028 ----- 0.090 -0.072 0.276 RESID 124 (M): 1.491 0.096 ----- 0.775 0.594 0.613 RESID 125 (I): 0.036 -0.016 ----- 0.166 -0.159 0.225 RESID 126 (R): 0.281 0.074 ----- 0.712 0.286 0.068 RESID 127 (E): -2.598 -0.160 ----- 0.080 0.137 0.190 RESID 128 (A): -1.544 0.276 ----- -1.511 2.935 -0.254 RESID 129 (D): -1.518 -0.409 ----- 0.398 1.034 -0.130 RESID 130 (I): 3.594 0.057 ----- -0.344 0.165 0.147 RESID 131 (D): -1.099 0.015 ----- -0.004 -0.385 -0.294 RESID 132 (G): 0.068 ----- ----- 1.514 ----- -0.131 RESID 133 (D): 1.069 -0.106 ----- 0.071 -1.186 -0.451 RESID 134 (G): 3.943 ----- ----- 0.862 ----- 1.518 RESID 135 (Q): -2.845 0.289 ----- -1.656 -1.068 -0.530 RESID 136 (V): 3.714 0.176 ----- 1.033 0.735 0.453 RESID 137 (N): 2.949 0.571 ----- -0.184 -1.246 1.488 RESID 138 (Y): -2.390 -0.298 ----- -0.196 -1.020 -0.314 RESID 139 (E): -1.054 -0.420 ----- 0.594 -0.376 -0.630 RESID 140 (E): 1.409 -0.162 ----- -0.129 -0.002 0.110 RESID 141 (F): 1.828 -0.374 ----- 0.574 1.137 0.441 RESID 142 (V): 0.739 -0.334 ----- 0.310 -0.016 0.420 RESID 143 (Q): 0.083 -0.185 ----- 0.191 -0.314 0.087 RESID 144 (M): -3.256 0.027 ----- -1.475 -1.029 -0.290 RESID 145 (M): -2.344 0.250 ----- -2.661 -0.017 -0.126 RESID 146 (T): -2.557 -0.051 ----- 0.470 1.234 0.068 RESID 147 (A): 1.478 0.077 ----- -0.383 -0.197 0.254 DATA CS_STAT_INFO N RMS: 1.987 ppm Count: 141 Average Difference: -0.305 +/- 1.970 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 156 Average Difference: -0.007 +/- 0.230 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: 0.898 ppm Count: 145 Average Difference: -0.040 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 132 Average Difference: 0.031 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 141 Average Difference: -0.155 +/- 0.513 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.962 -0.322 RESID 2 (D): CA 54.613 54.613 54.001 0.612 RESID 2 (D): CB 41.351 41.351 41.949 -0.598 RESID 3 (Q): N 120.300 120.300 119.364 0.936 RESID 3 (Q): HA 4.373 4.373 4.578 -0.205 RESID 3 (Q): CA 55.498 55.498 54.744 0.754 RESID 3 (Q): CB 29.778 29.778 30.392 -0.614 RESID 3 (Q): H 8.388 8.388 8.491 -0.103 RESID 4 (L): N 123.525 123.525 123.779 -0.254 RESID 4 (L): HA 4.687 4.687 4.719 -0.032 RESID 4 (L): CA 54.359 54.359 55.098 -0.739 RESID 4 (L): CB 43.653 43.653 41.066 2.587 RESID 4 (L): H 8.299 8.299 8.606 -0.307 RESID 5 (T): N 113.299 113.299 116.143 -2.844 RESID 5 (T): HA 4.476 4.476 4.794 -0.318 RESID 5 (T): CA 60.463 60.463 60.028 0.435 RESID 5 (T): CB 71.250 71.250 71.396 -0.146 RESID 5 (T): H 8.651 8.651 8.268 0.383 RESID 6 (E): N 120.620 120.620 121.583 -0.963 RESID 6 (E): HA 3.975 3.975 3.992 -0.017 RESID 6 (E): CA 59.935 59.935 60.493 -0.558 RESID 6 (E): CB 29.199 29.199 29.609 -0.410 RESID 6 (E): H 9.014 9.014 8.869 0.145 RESID 7 (E): N 119.586 119.586 117.712 1.874 RESID 7 (E): HA 4.068 4.068 4.047 0.021 RESID 7 (E): CA 59.943 59.943 58.893 1.050 RESID 7 (E): CB 29.078 29.078 29.304 -0.226 RESID 7 (E): H 8.713 8.713 8.692 0.021 RESID 8 (Q): N 120.413 120.413 119.330 1.083 RESID 8 (Q): HA 3.825 3.825 3.970 -0.145 RESID 8 (Q): CA 58.775 58.775 58.729 0.046 RESID 8 (Q): CB 29.460 29.460 28.998 0.462 RESID 8 (Q): H 7.719 7.719 7.660 0.059 RESID 9 (I): N 119.362 119.362 121.075 -1.713 RESID 9 (I): HA 3.668 3.668 3.875 -0.207 RESID 9 (I): CA 66.235 66.235 65.602 0.633 RESID 9 (I): CB 37.821 37.821 37.797 0.024 RESID 9 (I): H 8.267 8.267 8.308 -0.041 RESID 10 (A): N 121.321 121.321 120.768 0.553 RESID 10 (A): HA 4.118 4.118 4.024 0.094 RESID 10 (A): CA 55.397 55.397 55.509 -0.112 RESID 10 (A): CB 17.796 17.796 17.891 -0.095 RESID 10 (A): H 8.023 8.023 8.484 -0.461 RESID 11 (E): N 119.865 119.865 118.960 0.905 RESID 11 (E): HA 4.141 4.141 4.126 0.015 RESID 11 (E): CA 59.411 59.411 58.708 0.703 RESID 11 (E): CB 29.208 29.208 29.426 -0.218 RESID 11 (E): H 7.761 7.761 7.503 0.258 RESID 12 (F): N 119.971 119.971 120.048 -0.077 RESID 12 (F): HA 5.023 5.023 4.340 0.683 RESID 12 (F): CA 58.712 58.712 60.830 -2.118 RESID 12 (F): CB 37.517 37.517 38.594 -1.077 RESID 12 (F): H 8.479 8.479 8.332 0.147 RESID 13 (K): N 123.604 123.604 119.138 4.466 RESID 13 (K): HA 3.974 3.974 4.137 -0.163 RESID 13 (K): CA 59.956 59.956 60.001 -0.045 RESID 13 (K): CB 31.778 31.778 32.115 -0.337 RESID 13 (K): H 9.222 9.222 8.912 0.310 RESID 14 (E): N 120.976 120.976 118.225 2.751 RESID 14 (E): HA 4.113 4.113 4.165 -0.052 RESID 14 (E): CA 59.562 59.562 59.170 0.392 RESID 14 (E): CB 29.415 29.415 29.519 -0.104 RESID 14 (E): H 7.924 7.924 7.831 0.093 RESID 15 (A): N 122.303 122.303 122.664 -0.361 RESID 15 (A): HA 4.324 4.324 4.164 0.160 RESID 15 (A): CA 55.138 55.138 54.991 0.147 RESID 15 (A): CB 18.002 18.002 18.472 -0.470 RESID 15 (A): H 7.990 7.990 7.763 0.227 RESID 16 (F): N 119.011 119.011 119.365 -0.354 RESID 16 (F): HA 3.270 3.270 3.786 -0.516 RESID 16 (F): CA 61.988 61.988 61.036 0.952 RESID 16 (F): CB 39.906 39.906 39.271 0.635 RESID 16 (F): H 8.666 8.666 8.238 0.428 RESID 17 (S): N 113.988 113.988 113.968 0.020 RESID 17 (S): HA 4.086 4.086 4.025 0.061 RESID 17 (S): CA 61.532 61.532 61.412 0.120 RESID 17 (S): CB 62.921 62.921 63.207 -0.286 RESID 17 (S): H 8.202 8.202 7.959 0.243 RESID 18 (L): N 120.913 120.913 120.384 0.529 RESID 18 (L): HA 3.950 3.950 4.030 -0.080 RESID 18 (L): CA 57.487 57.487 56.837 0.649 RESID 18 (L): CB 41.523 41.523 41.774 -0.251 RESID 18 (L): H 7.280 7.280 7.330 -0.050 RESID 19 (F): N 113.613 113.613 114.243 -0.630 RESID 19 (F): HA 4.032 4.032 4.226 -0.194 RESID 19 (F): CA 59.406 59.406 59.641 -0.235 RESID 19 (F): CB 41.557 41.557 39.462 2.095 RESID 19 (F): H 7.070 7.070 7.290 -0.220 RESID 20 (D): N 117.393 117.393 119.460 -2.067 RESID 20 (D): HA 4.593 4.593 4.462 0.131 RESID 20 (D): CA 52.468 52.468 53.652 -1.184 RESID 20 (D): CB 39.296 39.296 39.891 -0.595 RESID 20 (D): H 7.790 7.790 7.718 0.072 RESID 21 (K): N 124.292 124.292 123.729 0.563 RESID 21 (K): HA 3.978 3.978 3.994 -0.016 RESID 21 (K): CA 58.320 58.320 58.055 0.265 RESID 21 (K): CB 32.673 32.673 32.562 0.111 RESID 21 (K): H 7.707 7.707 8.042 -0.335 RESID 22 (D): N 114.139 114.139 114.462 -0.323 RESID 22 (D): HA 4.580 4.580 4.508 0.072 RESID 22 (D): CA 52.791 52.791 53.621 -0.830 RESID 22 (D): CB 39.565 39.565 40.142 -0.578 RESID 22 (D): H 8.025 8.025 8.056 -0.031 RESID 23 (G): N 109.378 109.378 108.976 0.402 RESID 23 (G): CA 47.216 47.216 46.272 0.944 RESID 23 (G): H 7.661 7.661 7.649 0.012 RESID 24 (D): N 121.022 121.022 119.687 1.335 RESID 24 (D): HA 4.515 4.515 4.532 -0.017 RESID 24 (D): CA 53.678 53.678 53.609 0.069 RESID 24 (D): CB 40.503 40.503 41.562 -1.059 RESID 24 (D): H 8.466 8.466 8.337 0.129 RESID 25 (G): N 112.810 112.810 109.225 3.585 RESID 25 (G): CA 45.346 45.346 45.257 0.089 RESID 25 (G): H 10.507 10.507 8.998 1.509 RESID 26 (T): N 112.094 112.094 113.454 -1.360 RESID 26 (T): HA 5.431 5.431 5.281 0.150 RESID 26 (T): CA 59.576 59.576 60.060 -0.484 RESID 26 (T): CB 72.730 72.730 71.534 1.196 RESID 26 (T): H 8.191 8.191 8.277 -0.086 RESID 27 (I): N 126.447 126.447 127.664 -1.217 RESID 27 (I): HA 4.767 4.767 4.856 -0.089 RESID 27 (I): CA 61.130 61.130 60.196 0.934 RESID 27 (I): CB 39.988 39.988 38.838 1.150 RESID 27 (I): H 9.845 9.845 8.842 1.003 RESID 28 (T): N 116.315 116.315 117.554 -1.239 RESID 28 (T): HA 4.894 4.894 4.964 -0.070 RESID 28 (T): CA 59.217 59.217 59.540 -0.323 RESID 28 (T): CB 72.480 72.480 71.805 0.675 RESID 28 (T): H 8.322 8.322 8.968 -0.646 RESID 29 (T): N 112.270 112.270 111.645 0.625 RESID 29 (T): HA 3.790 3.790 3.997 -0.207 RESID 29 (T): CA 66.207 66.207 65.864 0.343 RESID 29 (T): CB 67.737 67.737 68.465 -0.728 RESID 29 (T): H 9.251 9.251 8.792 0.459 RESID 30 (K): N 121.127 121.127 121.436 -0.309 RESID 30 (K): HA 4.118 4.118 4.100 0.018 RESID 30 (K): CA 59.257 59.257 58.973 0.284 RESID 30 (K): CB 32.533 32.533 32.272 0.261 RESID 30 (K): H 7.569 7.569 7.686 -0.117 RESID 31 (E): N 121.876 121.876 120.059 1.817 RESID 31 (E): HA 4.016 4.016 4.065 -0.049 RESID 31 (E): CA 59.457 59.457 59.316 0.141 RESID 31 (E): CB 29.551 29.551 29.803 -0.252 RESID 31 (E): H 7.715 7.715 7.559 0.156 RESID 32 (L): N 120.674 120.674 120.570 0.104 RESID 32 (L): HA 4.194 4.194 4.279 -0.085 RESID 32 (L): CA 58.187 58.187 57.247 0.940 RESID 32 (L): CB 42.156 42.156 42.132 0.024 RESID 32 (L): H 8.592 8.592 8.579 0.013 RESID 33 (G): N 106.859 106.859 105.208 1.651 RESID 33 (G): CA 48.227 48.227 47.497 0.730 RESID 33 (G): H 8.861 8.861 8.197 0.664 RESID 34 (T): N 118.512 118.512 118.986 -0.474 RESID 34 (T): HA 3.935 3.935 4.016 -0.081 RESID 34 (T): CA 66.964 66.964 66.867 0.097 RESID 34 (T): CB 68.610 68.610 68.789 -0.179 RESID 34 (T): H 7.965 7.965 7.422 0.543 RESID 35 (V): N 122.456 122.456 121.317 1.139 RESID 35 (V): HA 3.571 3.571 3.493 0.078 RESID 35 (V): CA 66.559 66.559 66.854 -0.295 RESID 35 (V): CB 31.531 31.531 31.130 0.401 RESID 35 (V): H 7.532 7.532 7.341 0.191 RESID 36 (M): N 118.015 118.015 117.041 0.974 RESID 36 (M): HA 3.899 3.899 4.057 -0.158 RESID 36 (M): CA 60.156 60.156 59.268 0.888 RESID 36 (M): CB 31.731 31.731 32.067 -0.336 RESID 36 (M): H 8.525 8.525 7.789 0.736 RESID 37 (R): N 119.604 119.604 119.401 0.203 RESID 37 (R): HA 4.781 4.781 4.063 0.718 RESID 37 (R): CA 59.256 59.256 58.974 0.283 RESID 37 (R): CB 29.613 29.613 29.775 -0.162 RESID 37 (R): H 8.579 8.579 7.829 0.750 RESID 38 (S): N 119.543 119.543 115.767 3.776 RESID 38 (S): HA 4.396 4.396 4.289 0.107 RESID 38 (S): CA 61.758 61.758 61.231 0.527 RESID 38 (S): CB 62.691 62.691 63.069 -0.378 RESID 38 (S): H 7.939 7.939 8.234 -0.295 RESID 39 (L): N 120.454 120.454 119.873 0.581 RESID 39 (L): HA 4.441 4.441 4.544 -0.103 RESID 39 (L): CA 54.616 54.616 54.727 -0.111 RESID 39 (L): CB 42.130 42.130 42.513 -0.383 RESID 39 (L): H 7.394 7.394 7.465 -0.071 RESID 40 (G): N 107.378 107.378 106.989 0.389 RESID 40 (G): CA 45.615 45.615 44.906 0.709 RESID 40 (G): H 7.897 7.897 7.896 0.001 RESID 41 (Q): N 118.330 118.330 122.659 -4.329 RESID 41 (Q): HA 4.501 4.501 4.308 0.193 RESID 41 (Q): CA 54.318 54.318 55.418 -1.100 RESID 41 (Q): CB 30.494 30.494 28.714 1.780 RESID 41 (Q): H 7.883 7.883 7.938 -0.055 RESID 42 (N): N 116.488 116.488 125.243 -8.755 RESID 42 (N): HA 5.212 5.212 5.033 0.179 RESID 42 (N): CA 51.128 51.128 50.202 0.926 RESID 42 (N): CB 39.171 39.171 39.199 -0.028 RESID 42 (N): H 8.697 8.697 8.031 0.666 RESID 43 (P): HA 4.784 4.784 4.765 0.019 RESID 43 (P): CA 62.322 62.322 62.807 -0.485 RESID 43 (P): CB 32.278 32.278 32.550 -0.272 RESID 44 (T): N 112.452 112.452 111.709 0.743 RESID 44 (T): HA 4.461 4.461 4.394 0.067 RESID 44 (T): CA 60.411 60.411 60.222 0.189 RESID 44 (T): CB 71.068 71.068 70.876 0.192 RESID 44 (T): H 8.678 8.678 8.108 0.570 RESID 45 (E): N 120.954 120.954 123.910 -2.956 RESID 45 (E): HA 4.010 4.010 3.869 0.141 RESID 45 (E): CA 59.883 59.883 61.186 -1.303 RESID 45 (E): H 8.803 8.803 9.017 -0.214 RESID 46 (A): N 120.643 120.643 120.469 0.174 RESID 46 (A): HA 4.117 4.117 4.181 -0.064 RESID 46 (A): CA 55.013 55.013 54.645 0.368 RESID 46 (A): CB 18.173 18.173 18.157 0.016 RESID 46 (A): H 8.272 8.272 8.251 0.021 RESID 47 (E): N 119.059 119.059 120.069 -1.010 RESID 47 (E): HA 4.035 4.035 3.977 0.058 RESID 47 (E): CA 59.163 59.163 59.056 0.107 RESID 47 (E): CB 29.926 29.926 29.694 0.232 RESID 47 (E): H 7.686 7.686 7.551 0.135 RESID 48 (L): N 119.848 119.848 120.304 -0.456 RESID 48 (L): HA 4.025 4.025 3.923 0.102 RESID 48 (L): CA 57.841 57.841 58.047 -0.206 RESID 48 (L): CB 42.430 42.430 41.908 0.522 RESID 48 (L): H 8.036 8.036 8.395 -0.359 RESID 49 (Q): N 118.226 118.226 117.590 0.636 RESID 49 (Q): HA 3.803 3.803 3.940 -0.137 RESID 49 (Q): CA 58.561 58.561 58.642 -0.081 RESID 49 (Q): CB 28.242 28.242 27.997 0.245 RESID 49 (Q): H 8.323 8.323 7.932 0.391 RESID 50 (D): N 119.928 119.928 119.149 0.779 RESID 50 (D): HA 4.398 4.398 4.511 -0.113 RESID 50 (D): CA 57.609 57.609 56.342 1.267 RESID 50 (D): CB 40.633 40.633 40.807 -0.174 RESID 50 (D): H 8.147 8.147 7.864 0.283 RESID 51 (M): N 117.796 117.796 118.726 -0.930 RESID 51 (M): HA 4.050 4.050 4.107 -0.057 RESID 51 (M): CA 59.555 59.555 59.099 0.456 RESID 51 (M): CB 32.846 32.846 32.961 -0.115 RESID 51 (M): H 7.814 7.814 7.629 0.185 RESID 52 (I): N 118.474 118.474 119.426 -0.952 RESID 52 (I): HA 3.599 3.599 3.508 0.091 RESID 52 (I): CA 64.106 64.106 65.312 -1.206 RESID 52 (I): CB 37.059 37.059 37.458 -0.399 RESID 52 (I): H 7.685 7.685 7.974 -0.289 RESID 53 (N): N 118.591 118.591 116.426 2.165 RESID 53 (N): HA 4.417 4.417 4.531 -0.114 RESID 53 (N): CA 55.905 55.905 55.559 0.345 RESID 53 (N): CB 37.991 37.991 37.803 0.188 RESID 53 (N): H 8.786 8.786 8.010 0.776 RESID 54 (E): N 115.327 115.327 117.364 -2.037 RESID 54 (E): HA 4.048 4.048 4.193 -0.145 RESID 54 (E): CA 59.077 59.077 58.068 1.010 RESID 54 (E): CB 30.925 30.925 30.379 0.546 RESID 54 (E): H 7.368 7.368 7.767 -0.399 RESID 55 (V): N 111.285 111.285 110.939 0.346 RESID 55 (V): HA 4.227 4.227 4.226 0.001 RESID 55 (V): CA 60.832 60.832 61.230 -0.398 RESID 55 (V): CB 33.316 33.316 32.317 0.999 RESID 55 (V): H 7.133 7.133 7.449 -0.316 RESID 56 (D): N 121.291 121.291 121.736 -0.445 RESID 56 (D): HA 4.468 4.468 4.694 -0.226 RESID 56 (D): CA 53.700 53.700 53.366 0.334 RESID 56 (D): CB 40.583 40.583 40.968 -0.385 RESID 56 (D): H 7.567 7.567 7.544 0.023 RESID 57 (A): N 131.432 131.432 130.162 1.270 RESID 57 (A): HA 4.229 4.229 4.174 0.055 RESID 57 (A): CA 54.355 54.355 53.775 0.580 RESID 57 (A): CB 19.695 19.695 19.671 0.024 RESID 57 (A): H 8.064 8.064 8.200 -0.136 RESID 58 (D): N 114.063 114.063 116.402 -2.339 RESID 58 (D): HA 4.637 4.637 4.578 0.059 RESID 58 (D): CA 52.768 52.768 53.202 -0.434 RESID 58 (D): CB 39.848 39.848 40.343 -0.495 RESID 58 (D): H 8.211 8.211 7.940 0.271 RESID 59 (G): N 108.646 108.646 108.936 -0.290 RESID 59 (G): CA 47.200 47.200 45.908 1.292 RESID 59 (G): H 7.584 7.584 7.915 -0.331 RESID 60 (N): N 118.886 118.886 118.231 0.655 RESID 60 (N): HA 4.620 4.620 4.751 -0.131 RESID 60 (N): CA 52.677 52.677 52.270 0.407 RESID 60 (N): CB 37.579 37.579 39.778 -2.199 RESID 60 (N): H 8.162 8.162 8.731 -0.569 RESID 61 (G): N 113.458 113.458 110.020 3.438 RESID 61 (G): CA 45.639 45.639 45.599 0.040 RESID 61 (G): H 10.568 10.568 8.919 1.649 RESID 62 (T): N 108.490 108.490 109.536 -1.046 RESID 62 (T): HA 4.800 4.800 5.236 -0.436 RESID 62 (T): CA 59.327 59.327 59.439 -0.112 RESID 62 (T): CB 72.409 72.409 72.491 -0.082 RESID 62 (T): H 7.643 7.643 8.259 -0.616 RESID 63 (I): N 123.350 123.350 122.832 0.518 RESID 63 (I): HA 5.214 5.214 4.763 0.451 RESID 63 (I): CA 59.051 59.051 60.621 -1.570 RESID 63 (I): CB 39.605 39.605 38.775 0.830 RESID 63 (I): H 8.544 8.544 8.503 0.041 RESID 64 (D): N 128.480 128.480 128.040 0.440 RESID 64 (D): HA 5.507 5.507 5.289 0.218 RESID 64 (D): CA 51.985 51.985 52.820 -0.835 RESID 64 (D): CB 42.203 42.203 42.879 -0.676 RESID 64 (D): H 8.902 8.902 8.326 0.576 RESID 65 (F): N 118.622 118.622 120.129 -1.507 RESID 65 (F): HA 3.979 3.979 3.469 0.510 RESID 65 (F): CA 63.085 63.085 61.334 1.751 RESID 65 (F): CB 35.902 35.902 36.590 -0.688 RESID 65 (F): H 8.967 8.967 8.665 0.302 RESID 66 (P): HA 3.888 3.888 3.653 0.235 RESID 66 (P): CA 66.850 66.850 64.803 2.047 RESID 66 (P): CB 30.800 30.800 30.691 0.109 RESID 67 (E): N 118.243 118.243 119.300 -1.057 RESID 67 (E): HA 3.965 3.965 3.968 -0.003 RESID 67 (E): CA 59.045 59.045 59.519 -0.474 RESID 67 (E): CB 29.874 29.874 29.003 0.871 RESID 67 (E): H 8.420 8.420 8.012 0.408 RESID 68 (F): N 124.020 124.020 119.867 4.153 RESID 68 (F): HA 3.785 3.785 4.215 -0.430 RESID 68 (F): CA 61.487 61.487 60.977 0.510 RESID 68 (F): CB 40.782 40.782 39.568 1.214 RESID 68 (F): H 8.638 8.638 7.608 1.030 RESID 69 (L): N 120.062 120.062 120.343 -0.281 RESID 69 (L): HA 3.368 3.368 3.747 -0.379 RESID 69 (L): CA 57.854 57.854 57.868 -0.014 RESID 69 (L): CB 41.385 41.385 41.468 -0.083 RESID 69 (L): H 8.972 8.972 7.427 1.545 RESID 70 (T): N 115.488 115.488 114.157 1.331 RESID 70 (T): HA 3.697 3.697 3.837 -0.140 RESID 70 (T): CA 66.558 66.558 65.864 0.694 RESID 70 (T): CB 68.396 68.396 68.541 -0.145 RESID 70 (T): H 7.855 7.855 8.030 -0.175 RESID 71 (M): N 119.627 119.627 120.889 -1.262 RESID 71 (M): HA 3.757 3.757 3.937 -0.180 RESID 71 (M): CA 58.334 58.334 59.097 -0.763 RESID 71 (M): CB 30.736 30.736 31.751 -1.015 RESID 71 (M): H 7.155 7.155 7.323 -0.168 RESID 72 (M): N 116.046 116.046 116.790 -0.744 RESID 72 (M): HA 3.977 3.977 3.910 0.067 RESID 72 (M): CA 55.138 55.138 58.085 -2.947 RESID 72 (M): CB 29.103 29.103 31.333 -2.230 RESID 72 (M): H 7.646 7.646 7.283 0.363 RESID 73 (A): N 120.685 120.685 120.287 0.398 RESID 73 (A): HA 4.182 4.182 4.138 0.044 RESID 73 (A): CA 53.100 53.100 54.383 -1.283 RESID 73 (A): CB 19.292 19.292 18.418 0.874 RESID 73 (A): H 8.080 8.080 7.507 0.573 RESID 74 (R): N 118.501 118.501 119.676 -1.175 RESID 74 (R): HA 4.188 4.188 4.069 0.119 RESID 74 (R): CA 56.977 56.977 57.731 -0.754 RESID 74 (R): CB 30.517 30.517 29.522 0.995 RESID 74 (R): H 7.367 7.367 8.040 -0.673 RESID 76 (M): HA 4.413 4.413 4.212 0.201 RESID 76 (M): CA 55.804 55.804 57.105 -1.301 RESID 76 (M): CB 33.291 33.291 32.738 0.553 RESID 77 (K): N 121.563 121.563 115.937 5.626 RESID 77 (K): HA 4.321 4.321 4.541 -0.220 RESID 77 (K): CA 56.418 56.418 56.281 0.137 RESID 77 (K): CB 33.251 33.251 33.063 0.188 RESID 77 (K): H 8.253 8.253 7.866 0.387 RESID 78 (D): N 121.953 121.953 121.697 0.256 RESID 78 (D): HA 4.618 4.618 4.686 -0.068 RESID 78 (D): CA 54.855 54.855 54.455 0.400 RESID 78 (D): CB 41.116 41.116 42.475 -1.359 RESID 78 (D): H 8.362 8.362 8.706 -0.344 RESID 79 (T): N 113.276 113.276 116.146 -2.870 RESID 79 (T): HA 4.305 4.305 4.647 -0.342 RESID 79 (T): CA 62.124 62.124 61.906 0.218 RESID 79 (T): CB 69.634 69.634 70.403 -0.769 RESID 79 (T): H 8.014 8.014 7.975 0.039 RESID 80 (D): N 122.850 122.850 123.998 -1.148 RESID 80 (D): HA 4.675 4.675 4.682 -0.007 RESID 80 (D): CA 54.655 54.655 55.077 -0.422 RESID 80 (D): CB 41.424 41.424 41.458 -0.034 RESID 80 (D): H 8.316 8.316 8.819 -0.503 RESID 81 (S): N 116.864 116.864 116.356 0.508 RESID 81 (S): HA 4.429 4.429 4.069 0.360 RESID 81 (S): CA 59.337 59.337 61.544 -2.207 RESID 81 (S): CB 63.672 63.672 62.889 0.784 RESID 81 (S): H 8.391 8.391 8.523 -0.132 RESID 82 (E): N 122.561 122.561 121.328 1.233 RESID 82 (E): HA 4.073 4.073 4.013 0.060 RESID 82 (E): CA 59.179 59.179 59.524 -0.345 RESID 82 (E): CB 29.512 29.512 29.027 0.485 RESID 82 (E): H 8.479 8.479 8.528 -0.049 RESID 83 (E): N 119.348 119.348 119.748 -0.400 RESID 83 (E): HA 4.044 4.044 3.993 0.051 RESID 83 (E): CA 59.647 59.647 59.643 0.004 RESID 83 (E): CB 29.531 29.531 29.066 0.465 RESID 83 (E): H 8.279 8.279 8.086 0.193 RESID 84 (E): N 118.810 118.810 119.195 -0.385 RESID 84 (E): HA 4.113 4.113 4.109 0.004 RESID 84 (E): CA 59.477 59.477 59.422 0.055 RESID 84 (E): CB 29.669 29.669 29.491 0.179 RESID 84 (E): H 8.062 8.062 7.687 0.375 RESID 85 (I): N 122.019 122.019 119.926 2.093 RESID 85 (I): HA 3.918 3.918 4.161 -0.243 RESID 85 (I): CA 65.327 65.327 65.249 0.078 RESID 85 (I): CB 37.428 37.428 38.138 -0.710 RESID 85 (I): H 8.008 8.008 7.955 0.053 RESID 86 (R): N 121.851 121.851 119.893 1.958 RESID 86 (R): HA 4.166 4.166 4.084 0.082 RESID 86 (R): CA 60.026 60.026 59.602 0.424 RESID 86 (R): CB 29.967 29.967 30.211 -0.244 RESID 86 (R): H 8.446 8.446 7.793 0.653 RESID 87 (E): N 118.621 118.621 119.078 -0.457 RESID 87 (E): HA 4.110 4.110 4.133 -0.023 RESID 87 (E): CA 59.107 59.107 58.633 0.474 RESID 87 (E): CB 29.426 29.426 29.551 -0.125 RESID 87 (E): H 8.149 8.149 8.300 -0.151 RESID 88 (A): N 121.741 121.741 122.630 -0.889 RESID 88 (A): HA 4.025 4.025 3.701 0.324 RESID 88 (A): CA 54.986 54.986 54.784 0.202 RESID 88 (A): CB 17.724 17.724 18.078 -0.353 RESID 88 (A): H 7.880 7.880 8.286 -0.406 RESID 89 (F): N 118.057 118.057 118.535 -0.478 RESID 89 (F): HA 3.149 3.149 3.842 -0.693 RESID 89 (F): CA 62.366 62.366 61.461 0.906 RESID 89 (F): CB 39.337 39.337 39.083 0.254 RESID 89 (F): H 8.463 8.463 7.610 0.853 RESID 90 (R): N 115.723 115.723 118.411 -2.688 RESID 90 (R): HA 3.892 3.892 3.967 -0.075 RESID 90 (R): CA 58.888 58.888 58.775 0.113 RESID 90 (R): CB 30.406 30.406 29.876 0.530 RESID 90 (R): H 7.775 7.775 7.590 0.185 RESID 91 (V): N 118.161 118.161 116.301 1.860 RESID 91 (V): HA 3.524 3.524 3.664 -0.140 RESID 91 (V): CA 65.596 65.596 65.208 0.388 RESID 91 (V): CB 31.544 31.544 31.264 0.280 RESID 91 (V): H 7.484 7.484 6.926 0.558 RESID 92 (F): N 117.398 117.398 114.063 3.335 RESID 92 (F): HA 4.278 4.278 4.239 0.039 RESID 92 (F): CA 58.681 58.681 57.819 0.862 RESID 92 (F): CB 39.854 39.854 38.390 1.464 RESID 92 (F): H 7.544 7.544 7.119 0.425 RESID 93 (D): N 117.503 117.503 119.098 -1.595 RESID 93 (D): HA 4.541 4.541 4.420 0.121 RESID 93 (D): CA 52.182 52.182 53.769 -1.587 RESID 93 (D): CB 38.427 38.427 39.945 -1.518 RESID 93 (D): H 7.963 7.963 7.381 0.582 RESID 94 (K): N 125.976 125.976 125.710 0.266 RESID 94 (K): HA 3.906 3.906 4.056 -0.150 RESID 94 (K): CA 59.062 59.062 58.242 0.820 RESID 94 (K): CB 33.033 33.033 32.928 0.105 RESID 94 (K): H 7.585 7.585 7.931 -0.346 RESID 95 (D): N 114.100 114.100 115.420 -1.320 RESID 95 (D): HA 4.554 4.554 4.486 0.068 RESID 95 (D): CA 53.066 53.066 53.771 -0.705 RESID 95 (D): CB 39.749 39.749 40.399 -0.650 RESID 95 (D): H 8.186 8.186 7.903 0.283 RESID 96 (G): N 109.383 109.383 108.089 1.294 RESID 96 (G): CA 47.148 47.148 46.103 1.044 RESID 96 (G): H 7.809 7.809 7.740 0.069 RESID 97 (N): N 119.744 119.744 119.224 0.520 RESID 97 (N): HA 4.646 4.646 4.668 -0.022 RESID 97 (N): CA 52.655 52.655 52.847 -0.192 RESID 97 (N): CB 38.189 38.189 39.020 -0.831 RESID 97 (N): H 8.336 8.336 8.722 -0.386 RESID 98 (G): N 112.937 112.937 107.568 5.369 RESID 98 (G): CA 45.032 45.032 45.485 -0.453 RESID 98 (G): H 10.653 10.653 8.707 1.946 RESID 99 (Y): N 115.956 115.956 117.563 -1.607 RESID 99 (Y): HA 5.061 5.061 5.133 -0.072 RESID 99 (Y): CA 56.189 56.189 57.446 -1.257 RESID 99 (Y): CB 43.044 43.044 42.952 0.092 RESID 99 (Y): H 7.630 7.630 8.529 -0.899 RESID 100 (I): N 127.360 127.360 120.893 6.467 RESID 100 (I): HA 4.784 4.784 4.765 0.019 RESID 100 (I): CA 61.019 61.019 59.752 1.267 RESID 100 (I): CB 38.985 38.985 40.354 -1.369 RESID 100 (I): H 10.174 10.174 8.781 1.393 RESID 101 (S): N 124.117 124.117 123.459 0.658 RESID 101 (S): HA 4.885 4.885 4.892 -0.007 RESID 101 (S): CA 55.722 55.722 56.033 -0.311 RESID 101 (S): CB 66.631 66.631 66.390 0.241 RESID 101 (S): H 8.977 8.977 8.159 0.818 RESID 102 (A): N 123.057 123.057 123.619 -0.562 RESID 102 (A): HA 3.924 3.924 4.125 -0.201 RESID 102 (A): CA 55.954 55.954 55.067 0.887 RESID 102 (A): CB 17.891 17.891 18.380 -0.489 RESID 102 (A): H 9.261 9.261 8.944 0.317 RESID 103 (A): N 118.685 118.685 121.672 -2.987 RESID 103 (A): HA 4.024 4.024 4.026 -0.001 RESID 103 (A): CA 55.219 55.219 54.769 0.450 RESID 103 (A): CB 18.315 18.315 18.521 -0.206 RESID 103 (A): H 8.271 8.271 7.710 0.561 RESID 104 (E): N 119.737 119.737 119.088 0.649 RESID 104 (E): HA 4.037 4.037 4.042 -0.005 RESID 104 (E): CA 59.250 59.250 58.956 0.294 RESID 104 (E): CB 29.216 29.216 29.698 -0.482 RESID 104 (E): H 7.857 7.857 7.543 0.314 RESID 105 (L): N 122.037 122.037 120.933 1.104 RESID 105 (L): HA 4.036 4.036 3.871 0.165 RESID 105 (L): CA 58.052 58.052 58.015 0.037 RESID 105 (L): CB 42.114 42.114 41.827 0.287 RESID 105 (L): H 8.685 8.685 8.349 0.336 RESID 106 (R): N 118.484 118.484 118.143 0.341 RESID 106 (R): HA 3.708 3.708 3.808 -0.100 RESID 106 (R): CA 60.030 60.030 60.173 -0.143 RESID 106 (R): CB 30.317 30.317 29.957 0.360 RESID 106 (R): H 8.682 8.682 7.785 0.897 RESID 107 (H): N 118.917 118.917 116.721 2.196 RESID 107 (H): HA 4.296 4.296 4.338 -0.042 RESID 107 (H): CA 59.842 59.842 59.497 0.345 RESID 107 (H): CB 30.576 30.576 29.448 1.127 RESID 107 (H): H 7.803 7.803 7.762 0.041 RESID 108 (V): N 119.662 119.662 119.577 0.085 RESID 108 (V): HA 3.458 3.458 3.791 -0.333 RESID 108 (V): CA 66.452 66.452 65.671 0.781 RESID 108 (V): CB 31.593 31.593 31.141 0.452 RESID 108 (V): H 7.887 7.887 7.759 0.128 RESID 109 (M): N 115.981 115.981 118.383 -2.402 RESID 109 (M): HA 4.296 4.296 4.153 0.143 RESID 109 (M): CA 57.062 57.062 58.272 -1.210 RESID 109 (M): H 8.128 8.128 7.849 0.279 RESID 110 (T): N 116.866 116.866 113.876 2.990 RESID 110 (T): HA 4.080 4.080 3.903 0.177 RESID 110 (T): CA 66.402 66.402 66.181 0.221 RESID 110 (T): CB 68.574 68.574 67.762 0.812 RESID 110 (T): H 8.302 8.302 7.857 0.445 RESID 111 (N): N 122.811 122.811 118.727 4.084 RESID 111 (N): HA 4.445 4.445 4.540 -0.095 RESID 111 (N): CA 55.811 55.811 54.916 0.895 RESID 111 (N): CB 37.975 37.975 38.633 -0.658 RESID 111 (N): H 7.849 7.849 7.508 0.341 RESID 112 (L): N 118.869 118.869 119.169 -0.300 RESID 112 (L): HA 4.345 4.345 4.270 0.075 RESID 112 (L): CA 55.091 55.091 55.797 -0.706 RESID 112 (L): CB 42.080 42.080 42.783 -0.703 RESID 112 (L): H 7.666 7.666 7.579 0.087 RESID 113 (G): N 107.124 107.124 106.217 0.907 RESID 113 (G): CA 45.416 45.416 44.519 0.897 RESID 113 (G): H 7.818 7.818 7.595 0.223 RESID 114 (E): N 120.113 120.113 120.874 -0.761 RESID 114 (E): HA 4.427 4.427 4.540 -0.113 RESID 114 (E): CA 54.596 54.596 54.462 0.134 RESID 114 (E): CB 30.710 30.710 31.251 -0.541 RESID 114 (E): H 7.895 7.895 7.715 0.180 RESID 115 (K): N 124.920 124.920 124.870 0.050 RESID 115 (K): HA 4.380 4.380 4.229 0.151 RESID 115 (K): CA 55.393 55.393 56.758 -1.365 RESID 115 (K): CB 32.045 32.045 32.539 -0.494 RESID 115 (K): H 8.583 8.583 8.584 -0.001 RESID 116 (L): N 124.979 124.979 124.019 0.960 RESID 116 (L): HA 4.767 4.767 4.958 -0.191 RESID 116 (L): CA 54.081 54.081 53.111 0.970 RESID 116 (L): CB 44.532 44.532 46.615 -2.083 RESID 116 (L): H 8.082 8.082 8.319 -0.237 RESID 117 (T): N 114.448 114.448 111.181 3.267 RESID 117 (T): HA 4.452 4.452 4.657 -0.205 RESID 117 (T): CA 60.690 60.690 59.380 1.310 RESID 117 (T): CB 71.051 71.051 71.398 -0.347 RESID 117 (T): H 9.172 9.172 8.319 0.853 RESID 118 (D): N 121.175 121.175 120.447 0.728 RESID 118 (D): HA 4.213 4.213 4.376 -0.163 RESID 118 (D): CA 57.992 57.992 57.790 0.202 RESID 118 (D): CB 39.670 39.670 40.485 -0.815 RESID 118 (D): H 8.889 8.889 8.837 0.052 RESID 119 (E): N 119.386 119.386 118.654 0.732 RESID 119 (E): HA 4.088 4.088 4.163 -0.075 RESID 119 (E): CA 60.013 60.013 58.636 1.377 RESID 119 (E): CB 29.172 29.172 29.534 -0.362 RESID 119 (E): H 8.665 8.665 8.154 0.511 RESID 120 (E): N 120.564 120.564 119.691 0.873 RESID 120 (E): HA 3.982 3.982 4.154 -0.172 RESID 120 (E): CA 59.252 59.252 58.887 0.365 RESID 120 (E): CB 30.760 30.760 29.743 1.017 RESID 120 (E): H 7.715 7.715 7.528 0.187 RESID 121 (V): N 120.955 120.955 118.599 2.356 RESID 121 (V): HA 3.456 3.456 3.713 -0.257 RESID 121 (V): CA 66.881 66.881 65.629 1.252 RESID 121 (V): CB 31.330 31.330 31.666 -0.336 RESID 121 (V): H 8.050 8.050 7.884 0.166 RESID 122 (D): N 120.016 120.016 120.402 -0.386 RESID 122 (D): HA 4.363 4.363 4.238 0.125 RESID 122 (D): CA 57.714 57.714 58.120 -0.405 RESID 122 (D): CB 40.453 40.453 40.541 -0.088 RESID 122 (D): H 7.980 7.980 7.654 0.326 RESID 123 (E): N 119.913 119.913 118.309 1.604 RESID 123 (E): HA 4.045 4.045 4.070 -0.025 RESID 123 (E): CA 59.305 59.305 59.098 0.207 RESID 123 (E): CB 29.279 29.279 29.316 -0.037 RESID 123 (E): H 8.033 8.033 8.540 -0.507 RESID 124 (M): N 119.642 119.642 118.469 1.173 RESID 124 (M): HA 4.175 4.175 4.165 0.010 RESID 124 (M): CA 60.420 60.420 59.234 1.186 RESID 124 (M): CB 33.408 33.408 32.813 0.595 RESID 124 (M): H 7.930 7.930 7.698 0.232 RESID 125 (I): N 119.663 119.663 119.445 0.218 RESID 125 (I): HA 3.709 3.709 3.715 -0.006 RESID 125 (I): CA 64.339 64.339 64.172 0.167 RESID 125 (I): CB 36.335 36.335 36.556 -0.221 RESID 125 (I): H 8.147 8.147 8.022 0.125 RESID 126 (R): N 118.998 118.998 119.007 -0.009 RESID 126 (R): HA 4.072 4.072 3.947 0.125 RESID 126 (R): CA 59.828 59.828 59.468 0.360 RESID 126 (R): CB 30.331 30.331 30.225 0.106 RESID 126 (R): H 8.431 8.431 8.344 0.087 RESID 127 (E): N 116.058 116.058 118.564 -2.506 RESID 127 (E): HA 3.984 3.984 4.163 -0.179 RESID 127 (E): CA 58.805 58.805 58.637 0.168 RESID 127 (E): CB 29.806 29.806 29.833 -0.027 RESID 127 (E): H 7.899 7.899 7.689 0.210 RESID 128 (A): N 117.702 117.702 119.624 -1.922 RESID 128 (A): HA 4.453 4.453 4.123 0.330 RESID 128 (A): CA 51.720 51.720 53.554 -1.834 RESID 128 (A): CB 22.386 22.386 19.221 3.165 RESID 128 (A): H 7.222 7.222 7.512 -0.290 RESID 129 (D): N 117.996 117.996 119.441 -1.445 RESID 129 (D): HA 4.497 4.497 4.803 -0.306 RESID 129 (D): CA 54.336 54.336 54.038 0.298 RESID 129 (D): CB 40.682 40.682 39.657 1.025 RESID 129 (D): H 7.947 7.947 8.048 -0.101 RESID 130 (I): N 128.199 128.199 124.174 4.025 RESID 130 (I): HA 3.908 3.908 3.865 0.043 RESID 130 (I): CA 63.433 63.433 63.521 -0.088 RESID 130 (I): CB 38.738 38.738 38.559 0.179 RESID 130 (I): H 8.399 8.399 8.169 0.230 RESID 131 (D): N 116.628 116.628 117.562 -0.934 RESID 131 (D): HA 4.513 4.513 4.507 0.006 RESID 131 (D): CA 53.828 53.828 53.782 0.046 RESID 131 (D): CB 39.989 39.989 40.408 -0.419 RESID 131 (D): H 8.258 8.258 7.949 0.309 RESID 132 (G): N 108.616 108.616 108.524 0.092 RESID 132 (G): CA 47.527 47.527 46.064 1.463 RESID 132 (G): H 7.559 7.559 7.700 -0.141 RESID 133 (D): N 120.901 120.901 119.848 1.053 RESID 133 (D): HA 4.478 4.478 4.561 -0.083 RESID 133 (D): CA 53.653 53.653 53.634 0.019 RESID 133 (D): CB 40.271 40.271 41.366 -1.095 RESID 133 (D): H 8.340 8.340 8.721 -0.381 RESID 134 (G): N 112.918 112.918 108.943 3.975 RESID 134 (G): CA 45.868 45.868 44.943 0.925 RESID 134 (G): H 10.366 10.366 8.825 1.541 RESID 135 (Q): N 115.297 115.297 117.565 -2.268 RESID 135 (Q): HA 4.917 4.917 4.661 0.256 RESID 135 (Q): CA 53.227 53.227 54.849 -1.622 RESID 135 (Q): CB 32.342 32.342 33.473 -1.131 RESID 135 (Q): H 8.012 8.012 8.608 -0.596 RESID 136 (V): N 125.463 125.463 121.882 3.581 RESID 136 (V): HA 5.218 5.218 4.959 0.259 RESID 136 (V): CA 61.663 61.663 60.529 1.134 RESID 136 (V): CB 33.758 33.758 32.083 1.675 RESID 136 (V): H 9.133 9.133 8.652 0.481 RESID 137 (N): N 129.402 129.402 126.086 3.316 RESID 137 (N): HA 5.299 5.299 4.808 0.491 RESID 137 (N): CA 51.026 51.026 50.822 0.204 RESID 137 (N): CB 38.285 38.285 39.540 -1.255 RESID 137 (N): H 9.634 9.634 8.288 1.346 RESID 138 (Y): N 118.585 118.585 122.324 -3.739 RESID 138 (Y): HA 3.342 3.342 3.539 -0.197 RESID 138 (Y): CA 62.517 62.517 62.812 -0.296 RESID 138 (Y): CB 37.696 37.696 38.031 -0.335 RESID 138 (Y): H 8.400 8.400 8.737 -0.337 RESID 139 (E): N 118.692 118.692 118.963 -0.271 RESID 139 (E): HA 3.618 3.618 3.643 -0.025 RESID 139 (E): CA 60.314 60.314 59.978 0.335 RESID 139 (E): CB 29.000 29.000 29.163 -0.163 RESID 139 (E): H 8.095 8.095 8.624 -0.529 RESID 140 (E): N 119.980 119.980 119.054 0.926 RESID 140 (E): HA 3.905 3.905 4.111 -0.206 RESID 140 (E): CA 58.532 58.532 59.039 -0.507 RESID 140 (E): CB 29.707 29.707 29.779 -0.072 RESID 140 (E): H 8.759 8.759 8.467 0.292 RESID 141 (F): N 123.408 123.408 121.851 1.557 RESID 141 (F): HA 3.731 3.731 4.244 -0.513 RESID 141 (F): CA 61.983 61.983 61.648 0.335 RESID 141 (F): CB 40.173 40.173 39.484 0.689 RESID 141 (F): H 8.639 8.639 8.536 0.103 RESID 142 (V): N 119.839 119.839 119.380 0.459 RESID 142 (V): HA 3.044 3.044 3.585 -0.541 RESID 142 (V): CA 67.118 67.118 65.985 1.133 RESID 142 (V): CB 31.515 31.515 30.997 0.518 RESID 142 (V): H 8.781 8.781 8.613 0.168 RESID 143 (Q): N 118.240 118.240 119.499 -1.259 RESID 143 (Q): HA 3.802 3.802 3.946 -0.144 RESID 143 (Q): CA 58.817 58.817 58.826 -0.009 RESID 143 (Q): CB 28.175 28.175 28.932 -0.757 RESID 143 (Q): H 7.491 7.491 7.474 0.017 RESID 144 (M): N 116.028 116.028 117.129 -1.101 RESID 144 (M): HA 4.145 4.145 4.173 -0.028 RESID 144 (M): CA 55.939 55.939 57.116 -1.177 RESID 144 (M): CB 31.345 31.345 32.635 -1.290 RESID 144 (M): H 7.176 7.176 8.050 -0.874 RESID 145 (M): N 116.272 116.272 117.408 -1.136 RESID 145 (M): HA 4.301 4.301 4.281 0.020 RESID 145 (M): CA 55.416 55.416 57.662 -2.246 RESID 145 (M): CB 32.831 32.831 33.808 -0.977 RESID 145 (M): H 7.831 7.831 7.484 0.347 RESID 146 (T): N 110.389 110.389 115.015 -4.626 RESID 146 (T): HA 4.308 4.308 4.286 0.022 RESID 146 (T): CA 61.942 61.942 62.076 -0.134 RESID 146 (T): CB 70.244 70.244 68.772 1.472 RESID 146 (T): H 7.474 7.474 7.690 -0.216 RESID 147 (A): N 126.864 126.864 124.026 2.838 RESID 147 (A): HA 4.208 4.208 4.186 0.022 RESID 147 (A): CA 52.998 52.998 52.858 0.140 RESID 147 (A): CB 19.116 19.116 19.589 -0.473 RESID 147 (A): H 7.622 7.622 7.477 0.145 N HA C CA CB H RESID 3 (Q): 0.936 -0.205 ----- 0.754 -0.614 -0.103 RESID 4 (L): -0.254 -0.032 ----- -0.739 2.587 -0.307 RESID 5 (T): -2.844 -0.318 ----- 0.435 -0.146 0.383 RESID 6 (E): -0.963 -0.017 ----- -0.558 -0.410 0.145 RESID 7 (E): 1.874 0.021 ----- 1.050 -0.226 0.021 RESID 8 (Q): 1.083 -0.145 ----- 0.046 0.462 0.059 RESID 9 (I): -1.713 -0.207 ----- 0.633 0.024 -0.041 RESID 10 (A): 0.553 0.094 ----- -0.112 -0.095 -0.461 RESID 11 (E): 0.905 0.015 ----- 0.703 -0.218 0.258 RESID 12 (F): -0.077 0.683 ----- -2.118 -1.077 0.147 RESID 13 (K): 4.466 -0.163 ----- -0.045 -0.337 0.310 RESID 14 (E): 2.751 -0.052 ----- 0.392 -0.104 0.093 RESID 15 (A): -0.361 0.160 ----- 0.147 -0.470 0.227 RESID 16 (F): -0.354 -0.516 ----- 0.952 0.635 0.428 RESID 17 (S): 0.020 0.061 ----- 0.120 -0.286 0.243 RESID 18 (L): 0.529 -0.080 ----- 0.649 -0.251 -0.050 RESID 19 (F): -0.630 -0.194 ----- -0.235 2.095 -0.220 RESID 20 (D): -2.067 0.131 ----- -1.184 -0.595 0.072 RESID 21 (K): 0.563 -0.016 ----- 0.265 0.111 -0.335 RESID 22 (D): -0.323 0.072 ----- -0.830 -0.578 -0.031 RESID 23 (G): 0.402 ----- ----- 0.944 ----- 0.012 RESID 24 (D): 1.335 -0.017 ----- 0.069 -1.059 0.129 RESID 25 (G): 3.585 ----- ----- 0.089 ----- 1.509 RESID 26 (T): -1.360 0.150 ----- -0.484 1.196 -0.086 RESID 27 (I): -1.217 -0.089 ----- 0.934 1.150 1.003 RESID 28 (T): -1.239 -0.070 ----- -0.323 0.675 -0.646 RESID 29 (T): 0.625 -0.207 ----- 0.343 -0.728 0.459 RESID 30 (K): -0.309 0.018 ----- 0.284 0.261 -0.117 RESID 31 (E): 1.817 -0.049 ----- 0.141 -0.252 0.156 RESID 32 (L): 0.104 -0.085 ----- 0.940 0.024 0.013 RESID 33 (G): 1.651 ----- ----- 0.730 ----- 0.664 RESID 34 (T): -0.474 -0.081 ----- 0.097 -0.179 0.543 RESID 35 (V): 1.139 0.078 ----- -0.295 0.401 0.191 RESID 36 (M): 0.974 -0.158 ----- 0.888 -0.336 0.736 RESID 37 (R): 0.203 0.718 ----- 0.283 -0.162 0.750 RESID 38 (S): 3.776 0.107 ----- 0.527 -0.378 -0.295 RESID 39 (L): 0.581 -0.103 ----- -0.111 -0.383 -0.071 RESID 40 (G): 0.389 ----- ----- 0.709 ----- 0.001 RESID 41 (Q): -4.329 0.193 ----- -1.100 1.780 -0.055 RESID 42 (N): -8.755 0.179 ----- 0.926 -0.028 0.666 RESID 43 (P): ----- 0.019 ----- -0.485 -0.272 ----- RESID 44 (T): 0.743 0.067 ----- 0.189 0.192 0.570 RESID 45 (E): -2.956 0.141 ----- -1.303 ----- -0.214 RESID 46 (A): 0.174 -0.064 ----- 0.368 0.016 0.021 RESID 47 (E): -1.010 0.058 ----- 0.107 0.232 0.135 RESID 48 (L): -0.456 0.102 ----- -0.206 0.522 -0.359 RESID 49 (Q): 0.636 -0.137 ----- -0.081 0.245 0.391 RESID 50 (D): 0.779 -0.113 ----- 1.267 -0.174 0.283 RESID 51 (M): -0.930 -0.057 ----- 0.456 -0.115 0.185 RESID 52 (I): -0.952 0.091 ----- -1.206 -0.399 -0.289 RESID 53 (N): 2.165 -0.114 ----- 0.345 0.188 0.776 RESID 54 (E): -2.037 -0.145 ----- 1.010 0.546 -0.399 RESID 55 (V): 0.346 0.001 ----- -0.398 0.999 -0.316 RESID 56 (D): -0.445 -0.226 ----- 0.334 -0.385 0.023 RESID 57 (A): 1.270 0.055 ----- 0.580 0.024 -0.136 RESID 58 (D): -2.339 0.059 ----- -0.434 -0.495 0.271 RESID 59 (G): -0.290 ----- ----- 1.292 ----- -0.331 RESID 60 (N): 0.655 -0.131 ----- 0.407 -2.199 -0.569 RESID 61 (G): 3.438 ----- ----- 0.040 ----- 1.649 RESID 62 (T): -1.046 -0.436 ----- -0.112 -0.082 -0.616 RESID 63 (I): 0.518 0.451 ----- -1.570 0.830 0.041 RESID 64 (D): 0.440 0.218 ----- -0.835 -0.676 0.576 RESID 65 (F): -1.507 0.510 ----- 1.751 -0.688 0.302 RESID 66 (P): ----- 0.235 ----- 2.047 0.109 ----- RESID 67 (E): -1.057 -0.003 ----- -0.474 0.871 0.408 RESID 68 (F): 4.153 -0.430 ----- 0.510 1.214 1.030 RESID 69 (L): -0.281 -0.379 ----- -0.014 -0.083 1.545 RESID 70 (T): 1.331 -0.140 ----- 0.694 -0.145 -0.175 RESID 71 (M): -1.262 -0.180 ----- -0.763 -1.015 -0.168 RESID 72 (M): -0.744 0.067 ----- -2.947 -2.230 0.363 RESID 73 (A): 0.398 0.044 ----- -1.283 0.874 0.573 RESID 74 (R): -1.175 0.119 ----- -0.754 0.995 -0.673 RESID 76 (M): ----- 0.201 ----- -1.301 0.553 ----- RESID 77 (K): 5.626 -0.220 ----- 0.137 0.188 0.387 RESID 78 (D): 0.256 -0.068 ----- 0.400 -1.359 -0.344 RESID 79 (T): -2.870 -0.342 ----- 0.218 -0.769 0.039 RESID 80 (D): -1.148 -0.007 ----- -0.422 -0.034 -0.503 RESID 81 (S): 0.508 0.360 ----- -2.207 0.784 -0.132 RESID 82 (E): 1.233 0.060 ----- -0.345 0.485 -0.049 RESID 83 (E): -0.400 0.051 ----- 0.004 0.465 0.193 RESID 84 (E): -0.385 0.004 ----- 0.055 0.179 0.375 RESID 85 (I): 2.093 -0.243 ----- 0.078 -0.710 0.053 RESID 86 (R): 1.958 0.082 ----- 0.424 -0.244 0.653 RESID 87 (E): -0.457 -0.023 ----- 0.474 -0.125 -0.151 RESID 88 (A): -0.889 0.324 ----- 0.202 -0.353 -0.406 RESID 89 (F): -0.478 -0.693 ----- 0.906 0.254 0.853 RESID 90 (R): -2.688 -0.075 ----- 0.113 0.530 0.185 RESID 91 (V): 1.860 -0.140 ----- 0.388 0.280 0.558 RESID 92 (F): 3.335 0.039 ----- 0.862 1.464 0.425 RESID 93 (D): -1.595 0.121 ----- -1.587 -1.518 0.582 RESID 94 (K): 0.266 -0.150 ----- 0.820 0.105 -0.346 RESID 95 (D): -1.320 0.068 ----- -0.705 -0.650 0.283 RESID 96 (G): 1.294 ----- ----- 1.044 ----- 0.069 RESID 97 (N): 0.520 -0.022 ----- -0.192 -0.831 -0.386 RESID 98 (G): 5.369 ----- ----- -0.453 ----- 1.946 RESID 99 (Y): -1.607 -0.072 ----- -1.257 0.092 -0.899 RESID 100 (I): 6.467 0.019 ----- 1.267 -1.369 1.393 RESID 101 (S): 0.658 -0.007 ----- -0.311 0.241 0.818 RESID 102 (A): -0.562 -0.201 ----- 0.887 -0.489 0.317 RESID 103 (A): -2.987 -0.001 ----- 0.450 -0.206 0.561 RESID 104 (E): 0.649 -0.005 ----- 0.294 -0.482 0.314 RESID 105 (L): 1.104 0.165 ----- 0.037 0.287 0.336 RESID 106 (R): 0.341 -0.100 ----- -0.143 0.360 0.897 RESID 107 (H): 2.196 -0.042 ----- 0.345 1.127 0.041 RESID 108 (V): 0.085 -0.333 ----- 0.781 0.452 0.128 RESID 109 (M): -2.402 0.143 ----- -1.210 ----- 0.279 RESID 110 (T): 2.990 0.177 ----- 0.221 0.812 0.445 RESID 111 (N): 4.084 -0.095 ----- 0.895 -0.658 0.341 RESID 112 (L): -0.300 0.075 ----- -0.706 -0.703 0.087 RESID 113 (G): 0.907 ----- ----- 0.897 ----- 0.223 RESID 114 (E): -0.761 -0.113 ----- 0.134 -0.541 0.180 RESID 115 (K): 0.050 0.151 ----- -1.365 -0.494 -0.001 RESID 116 (L): 0.960 -0.191 ----- 0.970 -2.083 -0.237 RESID 117 (T): 3.267 -0.205 ----- 1.310 -0.347 0.853 RESID 118 (D): 0.728 -0.163 ----- 0.202 -0.815 0.052 RESID 119 (E): 0.732 -0.075 ----- 1.377 -0.362 0.511 RESID 120 (E): 0.873 -0.172 ----- 0.365 1.017 0.187 RESID 121 (V): 2.356 -0.257 ----- 1.252 -0.336 0.166 RESID 122 (D): -0.386 0.125 ----- -0.405 -0.088 0.326 RESID 123 (E): 1.604 -0.025 ----- 0.207 -0.037 -0.507 RESID 124 (M): 1.173 0.010 ----- 1.186 0.595 0.232 RESID 125 (I): 0.218 -0.006 ----- 0.167 -0.221 0.125 RESID 126 (R): -0.009 0.125 ----- 0.360 0.106 0.087 RESID 127 (E): -2.506 -0.179 ----- 0.168 -0.027 0.210 RESID 128 (A): -1.922 0.330 ----- -1.834 3.165 -0.290 RESID 129 (D): -1.445 -0.306 ----- 0.298 1.025 -0.101 RESID 130 (I): 4.025 0.043 ----- -0.088 0.179 0.230 RESID 131 (D): -0.934 0.006 ----- 0.046 -0.419 0.309 RESID 132 (G): 0.092 ----- ----- 1.463 ----- -0.141 RESID 133 (D): 1.053 -0.083 ----- 0.019 -1.095 -0.381 RESID 134 (G): 3.975 ----- ----- 0.925 ----- 1.541 RESID 135 (Q): -2.268 0.256 ----- -1.622 -1.131 -0.596 RESID 136 (V): 3.581 0.259 ----- 1.134 1.675 0.481 RESID 137 (N): 3.316 0.491 ----- 0.204 -1.255 1.346 RESID 138 (Y): -3.739 -0.197 ----- -0.296 -0.335 -0.337 RESID 139 (E): -0.271 -0.025 ----- 0.335 -0.163 -0.529 RESID 140 (E): 0.926 -0.206 ----- -0.507 -0.072 0.292 RESID 141 (F): 1.557 -0.513 ----- 0.335 0.689 0.103 RESID 142 (V): 0.459 -0.541 ----- 1.133 0.518 0.168 RESID 143 (Q): -1.259 -0.144 ----- -0.009 -0.757 0.017 RESID 144 (M): -1.101 -0.028 ----- -1.177 -1.290 -0.874 RESID 145 (M): -1.136 0.020 ----- -2.246 -0.977 0.347 RESID 146 (T): -4.626 0.022 ----- -0.134 1.472 -0.216 RESID 147 (A): 2.838 0.022 ----- 0.140 -0.473 0.145 DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 141 Average Difference: -0.260 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 156 Average Difference: 0.003 +/- 0.230 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: 0.845 ppm Count: 145 Average Difference: -0.072 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 132 Average Difference: 0.030 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 141 Average Difference: -0.174 +/- 0.495 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.580 0.060 RESID 2 (D): CA 54.613 54.613 53.654 0.959 RESID 2 (D): CB 41.351 41.351 41.709 -0.358 RESID 3 (Q): N 120.300 120.300 118.949 1.351 RESID 3 (Q): HA 4.373 4.373 4.133 0.240 RESID 3 (Q): CA 55.498 55.498 56.037 -0.539 RESID 3 (Q): CB 29.778 29.778 28.752 1.026 RESID 3 (Q): H 8.388 8.388 8.429 -0.041 RESID 4 (L): N 123.525 123.525 123.947 -0.422 RESID 4 (L): HA 4.687 4.687 4.547 0.140 RESID 4 (L): CA 54.359 54.359 55.375 -1.016 RESID 4 (L): CB 43.653 43.653 41.224 2.429 RESID 4 (L): H 8.299 8.299 8.550 -0.251 RESID 5 (T): N 113.299 113.299 117.152 -3.853 RESID 5 (T): HA 4.476 4.476 4.708 -0.232 RESID 5 (T): CA 60.463 60.463 60.209 0.255 RESID 5 (T): CB 71.250 71.250 71.335 -0.085 RESID 5 (T): H 8.651 8.651 8.070 0.581 RESID 6 (E): N 120.620 120.620 121.392 -0.772 RESID 6 (E): HA 3.975 3.975 4.000 -0.025 RESID 6 (E): CA 59.935 59.935 60.430 -0.495 RESID 6 (E): CB 29.199 29.199 29.409 -0.210 RESID 6 (E): H 9.014 9.014 8.959 0.055 RESID 7 (E): N 119.586 119.586 118.033 1.553 RESID 7 (E): HA 4.068 4.068 4.026 0.042 RESID 7 (E): CA 59.943 59.943 59.133 0.810 RESID 7 (E): CB 29.078 29.078 29.344 -0.266 RESID 7 (E): H 8.713 8.713 8.650 0.063 RESID 8 (Q): N 120.413 120.413 119.142 1.271 RESID 8 (Q): HA 3.825 3.825 4.014 -0.189 RESID 8 (Q): CA 58.775 58.775 58.484 0.291 RESID 8 (Q): CB 29.460 29.460 29.035 0.425 RESID 8 (Q): H 7.719 7.719 7.379 0.340 RESID 9 (I): N 119.362 119.362 120.684 -1.322 RESID 9 (I): HA 3.668 3.668 3.983 -0.315 RESID 9 (I): CA 66.235 66.235 64.961 1.274 RESID 9 (I): CB 37.821 37.821 38.075 -0.254 RESID 9 (I): H 8.267 8.267 8.548 -0.281 RESID 10 (A): N 121.321 121.321 121.390 -0.069 RESID 10 (A): HA 4.118 4.118 4.002 0.116 RESID 10 (A): CA 55.397 55.397 55.456 -0.059 RESID 10 (A): CB 17.796 17.796 17.859 -0.063 RESID 10 (A): H 8.023 8.023 8.424 -0.401 RESID 11 (E): N 119.865 119.865 118.655 1.210 RESID 11 (E): HA 4.141 4.141 4.130 0.011 RESID 11 (E): CA 59.411 59.411 58.617 0.794 RESID 11 (E): CB 29.208 29.208 29.217 -0.009 RESID 11 (E): H 7.761 7.761 8.022 -0.261 RESID 12 (F): N 119.971 119.971 118.876 1.095 RESID 12 (F): HA 5.023 5.023 4.506 0.517 RESID 12 (F): CA 58.712 58.712 60.037 -1.325 RESID 12 (F): CB 37.517 37.517 38.858 -1.341 RESID 12 (F): H 8.479 8.479 7.533 0.946 RESID 13 (K): N 123.604 123.604 120.760 2.844 RESID 13 (K): HA 3.974 3.974 4.149 -0.175 RESID 13 (K): CA 59.956 59.956 60.451 -0.495 RESID 13 (K): CB 31.778 31.778 32.341 -0.563 RESID 13 (K): H 9.222 9.222 9.038 0.184 RESID 14 (E): N 120.976 120.976 118.608 2.368 RESID 14 (E): HA 4.113 4.113 4.096 0.017 RESID 14 (E): CA 59.562 59.562 59.189 0.373 RESID 14 (E): CB 29.415 29.415 29.451 -0.036 RESID 14 (E): H 7.924 7.924 8.013 -0.089 RESID 15 (A): N 122.303 122.303 122.103 0.200 RESID 15 (A): HA 4.324 4.324 4.264 0.060 RESID 15 (A): CA 55.138 55.138 54.797 0.341 RESID 15 (A): CB 18.002 18.002 18.556 -0.554 RESID 15 (A): H 7.990 7.990 7.578 0.412 RESID 16 (F): N 119.011 119.011 119.273 -0.262 RESID 16 (F): HA 3.270 3.270 3.325 -0.055 RESID 16 (F): CA 61.988 61.988 60.546 1.442 RESID 16 (F): CB 39.906 39.906 38.891 1.015 RESID 16 (F): H 8.666 8.666 7.886 0.780 RESID 17 (S): N 113.988 113.988 113.647 0.341 RESID 17 (S): HA 4.086 4.086 3.975 0.111 RESID 17 (S): CA 61.532 61.532 61.357 0.175 RESID 17 (S): CB 62.921 62.921 63.200 -0.279 RESID 17 (S): H 8.202 8.202 8.086 0.116 RESID 18 (L): N 120.913 120.913 119.456 1.457 RESID 18 (L): HA 3.950 3.950 4.050 -0.100 RESID 18 (L): CA 57.487 57.487 57.017 0.470 RESID 18 (L): CB 41.523 41.523 41.953 -0.430 RESID 18 (L): H 7.280 7.280 7.183 0.097 RESID 19 (F): N 113.613 113.613 114.202 -0.589 RESID 19 (F): HA 4.032 4.032 4.214 -0.182 RESID 19 (F): CA 59.406 59.406 59.704 -0.298 RESID 19 (F): CB 41.557 41.557 39.334 2.223 RESID 19 (F): H 7.070 7.070 7.370 -0.300 RESID 20 (D): N 117.393 117.393 118.990 -1.597 RESID 20 (D): HA 4.593 4.593 4.777 -0.184 RESID 20 (D): CA 52.468 52.468 53.319 -0.851 RESID 20 (D): CB 39.296 39.296 40.252 -0.956 RESID 20 (D): H 7.790 7.790 7.423 0.367 RESID 21 (K): N 124.292 124.292 124.851 -0.559 RESID 21 (K): HA 3.978 3.978 3.974 0.004 RESID 21 (K): CA 58.320 58.320 58.595 -0.275 RESID 21 (K): CB 32.673 32.673 32.897 -0.224 RESID 21 (K): H 7.707 7.707 8.111 -0.404 RESID 22 (D): N 114.139 114.139 115.147 -1.008 RESID 22 (D): HA 4.580 4.580 4.477 0.103 RESID 22 (D): CA 52.791 52.791 53.879 -1.088 RESID 22 (D): CB 39.565 39.565 40.137 -0.572 RESID 22 (D): H 8.025 8.025 8.557 -0.532 RESID 23 (G): N 109.378 109.378 108.551 0.827 RESID 23 (G): CA 47.216 47.216 46.252 0.964 RESID 23 (G): H 7.661 7.661 7.677 -0.016 RESID 24 (D): N 121.022 121.022 119.398 1.624 RESID 24 (D): HA 4.515 4.515 4.546 -0.031 RESID 24 (D): CA 53.678 53.678 53.525 0.153 RESID 24 (D): CB 40.503 40.503 41.658 -1.155 RESID 24 (D): H 8.466 8.466 8.400 0.066 RESID 25 (G): N 112.810 112.810 109.028 3.782 RESID 25 (G): CA 45.346 45.346 45.386 -0.040 RESID 25 (G): H 10.507 10.507 9.169 1.338 RESID 26 (T): N 112.094 112.094 113.779 -1.685 RESID 26 (T): HA 5.431 5.431 5.343 0.088 RESID 26 (T): CA 59.576 59.576 60.254 -0.678 RESID 26 (T): CB 72.730 72.730 71.431 1.299 RESID 26 (T): H 8.191 8.191 8.366 -0.175 RESID 27 (I): N 126.447 126.447 127.255 -0.808 RESID 27 (I): HA 4.767 4.767 4.256 0.511 RESID 27 (I): CA 61.130 61.130 61.005 0.125 RESID 27 (I): CB 39.988 39.988 38.446 1.542 RESID 27 (I): H 9.845 9.845 8.840 1.005 RESID 28 (T): N 116.315 116.315 118.597 -2.282 RESID 28 (T): HA 4.894 4.894 4.891 0.003 RESID 28 (T): CA 59.217 59.217 59.947 -0.730 RESID 28 (T): CB 72.480 72.480 71.138 1.342 RESID 28 (T): H 8.322 8.322 8.404 -0.082 RESID 29 (T): N 112.270 112.270 113.349 -1.079 RESID 29 (T): HA 3.790 3.790 4.043 -0.253 RESID 29 (T): CA 66.207 66.207 65.989 0.218 RESID 29 (T): CB 67.737 67.737 68.205 -0.468 RESID 29 (T): H 9.251 9.251 8.931 0.320 RESID 30 (K): N 121.127 121.127 122.017 -0.890 RESID 30 (K): HA 4.118 4.118 4.087 0.031 RESID 30 (K): CA 59.257 59.257 59.880 -0.623 RESID 30 (K): CB 32.533 32.533 32.275 0.258 RESID 30 (K): H 7.569 7.569 7.537 0.032 RESID 31 (E): N 121.876 121.876 120.153 1.723 RESID 31 (E): HA 4.016 4.016 4.101 -0.085 RESID 31 (E): CA 59.457 59.457 59.093 0.364 RESID 31 (E): CB 29.551 29.551 29.760 -0.209 RESID 31 (E): H 7.715 7.715 7.609 0.106 RESID 32 (L): N 120.674 120.674 120.658 0.016 RESID 32 (L): HA 4.194 4.194 4.377 -0.183 RESID 32 (L): CA 58.187 58.187 57.580 0.607 RESID 32 (L): CB 42.156 42.156 41.587 0.568 RESID 32 (L): H 8.592 8.592 8.648 -0.056 RESID 33 (G): N 106.859 106.859 106.178 0.681 RESID 33 (G): CA 48.227 48.227 47.317 0.910 RESID 33 (G): H 8.861 8.861 8.288 0.573 RESID 34 (T): N 118.512 118.512 119.091 -0.579 RESID 34 (T): HA 3.935 3.935 3.976 -0.041 RESID 34 (T): CA 66.964 66.964 66.752 0.212 RESID 34 (T): CB 68.610 68.610 68.482 0.128 RESID 34 (T): H 7.965 7.965 7.805 0.160 RESID 35 (V): N 122.456 122.456 120.980 1.476 RESID 35 (V): HA 3.571 3.571 3.578 -0.007 RESID 35 (V): CA 66.559 66.559 66.016 0.543 RESID 35 (V): CB 31.531 31.531 31.062 0.469 RESID 35 (V): H 7.532 7.532 7.550 -0.018 RESID 36 (M): N 118.015 118.015 116.640 1.375 RESID 36 (M): HA 3.899 3.899 4.035 -0.136 RESID 36 (M): CA 60.156 60.156 59.231 0.925 RESID 36 (M): CB 31.731 31.731 32.156 -0.425 RESID 36 (M): H 8.525 8.525 7.702 0.823 RESID 37 (R): N 119.604 119.604 119.471 0.133 RESID 37 (R): HA 4.781 4.781 4.257 0.524 RESID 37 (R): CA 59.256 59.256 60.034 -0.778 RESID 37 (R): CB 29.613 29.613 29.955 -0.342 RESID 37 (R): H 8.579 8.579 7.990 0.589 RESID 38 (S): N 119.543 119.543 115.993 3.550 RESID 38 (S): HA 4.396 4.396 4.243 0.153 RESID 38 (S): CA 61.758 61.758 61.150 0.608 RESID 38 (S): CB 62.691 62.691 62.625 0.066 RESID 38 (S): H 7.939 7.939 7.718 0.221 RESID 39 (L): N 120.454 120.454 119.530 0.924 RESID 39 (L): HA 4.441 4.441 4.448 -0.007 RESID 39 (L): CA 54.616 54.616 55.145 -0.529 RESID 39 (L): CB 42.130 42.130 42.241 -0.111 RESID 39 (L): H 7.394 7.394 7.530 -0.136 RESID 40 (G): N 107.378 107.378 106.149 1.229 RESID 40 (G): CA 45.615 45.615 44.501 1.114 RESID 40 (G): H 7.897 7.897 7.798 0.099 RESID 41 (Q): N 118.330 118.330 119.289 -0.959 RESID 41 (Q): HA 4.501 4.501 4.510 -0.009 RESID 41 (Q): CA 54.318 54.318 54.392 -0.074 RESID 41 (Q): CB 30.494 30.494 31.338 -0.844 RESID 41 (Q): H 7.883 7.883 8.260 -0.377 RESID 42 (N): N 116.488 116.488 121.654 -5.166 RESID 42 (N): HA 5.212 5.212 5.068 0.144 RESID 42 (N): CA 51.128 51.128 49.602 1.526 RESID 42 (N): CB 39.171 39.171 38.688 0.483 RESID 42 (N): H 8.697 8.697 8.772 -0.075 RESID 43 (P): HA 4.784 4.784 4.843 -0.059 RESID 43 (P): CA 62.322 62.322 62.809 -0.486 RESID 43 (P): CB 32.278 32.278 33.202 -0.923 RESID 44 (T): N 112.452 112.452 113.154 -0.702 RESID 44 (T): HA 4.461 4.461 4.537 -0.076 RESID 44 (T): CA 60.411 60.411 59.862 0.549 RESID 44 (T): CB 71.068 71.068 71.316 -0.248 RESID 44 (T): H 8.678 8.678 8.107 0.571 RESID 45 (E): N 120.954 120.954 121.159 -0.205 RESID 45 (E): HA 4.010 4.010 4.101 -0.091 RESID 45 (E): CA 59.883 59.883 60.190 -0.307 RESID 45 (E): H 8.803 8.803 9.079 -0.276 RESID 46 (A): N 120.643 120.643 122.041 -1.398 RESID 46 (A): HA 4.117 4.117 4.212 -0.095 RESID 46 (A): CA 55.013 55.013 54.569 0.445 RESID 46 (A): CB 18.173 18.173 18.233 -0.059 RESID 46 (A): H 8.272 8.272 8.002 0.270 RESID 47 (E): N 119.059 119.059 120.070 -1.011 RESID 47 (E): HA 4.035 4.035 3.885 0.150 RESID 47 (E): CA 59.163 59.163 59.646 -0.483 RESID 47 (E): CB 29.926 29.926 29.674 0.252 RESID 47 (E): H 7.686 7.686 8.032 -0.346 RESID 48 (L): N 119.848 119.848 119.353 0.495 RESID 48 (L): HA 4.025 4.025 3.880 0.145 RESID 48 (L): CA 57.841 57.841 58.197 -0.356 RESID 48 (L): CB 42.430 42.430 41.787 0.643 RESID 48 (L): H 8.036 8.036 7.929 0.107 RESID 49 (Q): N 118.226 118.226 117.509 0.717 RESID 49 (Q): HA 3.803 3.803 3.944 -0.141 RESID 49 (Q): CA 58.561 58.561 59.190 -0.629 RESID 49 (Q): CB 28.242 28.242 27.909 0.333 RESID 49 (Q): H 8.323 8.323 7.752 0.571 RESID 50 (D): N 119.928 119.928 120.833 -0.905 RESID 50 (D): HA 4.398 4.398 4.345 0.053 RESID 50 (D): CA 57.609 57.609 57.558 0.051 RESID 50 (D): CB 40.633 40.633 40.933 -0.300 RESID 50 (D): H 8.147 8.147 7.992 0.155 RESID 51 (M): N 117.796 117.796 116.808 0.988 RESID 51 (M): HA 4.050 4.050 4.266 -0.216 RESID 51 (M): CA 59.555 59.555 59.127 0.428 RESID 51 (M): CB 32.846 32.846 32.808 0.038 RESID 51 (M): H 7.814 7.814 7.477 0.337 RESID 52 (I): N 118.474 118.474 121.113 -2.639 RESID 52 (I): HA 3.599 3.599 3.532 0.067 RESID 52 (I): CA 64.106 64.106 65.392 -1.286 RESID 52 (I): CB 37.059 37.059 37.685 -0.626 RESID 52 (I): H 7.685 7.685 8.743 -1.058 RESID 53 (N): N 118.591 118.591 116.459 2.132 RESID 53 (N): HA 4.417 4.417 4.413 0.004 RESID 53 (N): CA 55.905 55.905 55.550 0.355 RESID 53 (N): CB 37.991 37.991 37.894 0.097 RESID 53 (N): H 8.786 8.786 8.343 0.443 RESID 54 (E): N 115.327 115.327 117.634 -2.307 RESID 54 (E): HA 4.048 4.048 4.121 -0.073 RESID 54 (E): CA 59.077 59.077 58.408 0.669 RESID 54 (E): CB 30.925 30.925 30.063 0.862 RESID 54 (E): H 7.368 7.368 7.521 -0.153 RESID 55 (V): N 111.285 111.285 111.292 -0.007 RESID 55 (V): HA 4.227 4.227 3.986 0.241 RESID 55 (V): CA 60.832 60.832 63.011 -2.179 RESID 55 (V): CB 33.316 33.316 31.925 1.391 RESID 55 (V): H 7.133 7.133 7.278 -0.145 RESID 56 (D): N 121.291 121.291 121.582 -0.291 RESID 56 (D): HA 4.468 4.468 4.801 -0.333 RESID 56 (D): CA 53.700 53.700 54.243 -0.543 RESID 56 (D): CB 40.583 40.583 40.076 0.507 RESID 56 (D): H 7.567 7.567 7.742 -0.175 RESID 57 (A): N 131.432 131.432 129.860 1.572 RESID 57 (A): HA 4.229 4.229 4.184 0.045 RESID 57 (A): CA 54.355 54.355 53.710 0.645 RESID 57 (A): CB 19.695 19.695 19.945 -0.250 RESID 57 (A): H 8.064 8.064 8.655 -0.591 RESID 58 (D): N 114.063 114.063 116.348 -2.285 RESID 58 (D): HA 4.637 4.637 4.593 0.044 RESID 58 (D): CA 52.768 52.768 53.559 -0.791 RESID 58 (D): CB 39.848 39.848 40.793 -0.945 RESID 58 (D): H 8.211 8.211 8.198 0.013 RESID 59 (G): N 108.646 108.646 109.403 -0.757 RESID 59 (G): CA 47.200 47.200 45.921 1.279 RESID 59 (G): H 7.584 7.584 7.944 -0.360 RESID 60 (N): N 118.886 118.886 118.837 0.049 RESID 60 (N): HA 4.620 4.620 4.748 -0.128 RESID 60 (N): CA 52.677 52.677 52.332 0.345 RESID 60 (N): CB 37.579 37.579 39.728 -2.150 RESID 60 (N): H 8.162 8.162 8.665 -0.503 RESID 61 (G): N 113.458 113.458 109.708 3.750 RESID 61 (G): CA 45.639 45.639 45.420 0.219 RESID 61 (G): H 10.568 10.568 9.224 1.344 RESID 62 (T): N 108.490 108.490 110.326 -1.836 RESID 62 (T): HA 4.800 4.800 5.160 -0.360 RESID 62 (T): CA 59.327 59.327 59.931 -0.604 RESID 62 (T): CB 72.409 72.409 72.607 -0.198 RESID 62 (T): H 7.643 7.643 8.335 -0.692 RESID 63 (I): N 123.350 123.350 122.858 0.492 RESID 63 (I): HA 5.214 5.214 4.811 0.403 RESID 63 (I): CA 59.051 59.051 60.302 -1.251 RESID 63 (I): CB 39.605 39.605 38.486 1.119 RESID 63 (I): H 8.544 8.544 8.434 0.110 RESID 64 (D): N 128.480 128.480 128.780 -0.300 RESID 64 (D): HA 5.507 5.507 5.205 0.302 RESID 64 (D): CA 51.985 51.985 53.344 -1.359 RESID 64 (D): CB 42.203 42.203 41.462 0.741 RESID 64 (D): H 8.902 8.902 8.307 0.595 RESID 65 (F): N 118.622 118.622 120.287 -1.665 RESID 65 (F): HA 3.979 3.979 3.396 0.583 RESID 65 (F): CA 63.085 63.085 61.577 1.508 RESID 65 (F): CB 35.902 35.902 36.670 -0.768 RESID 65 (F): H 8.967 8.967 8.707 0.260 RESID 66 (P): HA 3.888 3.888 3.627 0.261 RESID 66 (P): CA 66.850 66.850 64.835 2.014 RESID 66 (P): CB 30.800 30.800 30.665 0.135 RESID 67 (E): N 118.243 118.243 118.601 -0.358 RESID 67 (E): HA 3.965 3.965 3.915 0.050 RESID 67 (E): CA 59.045 59.045 59.696 -0.651 RESID 67 (E): CB 29.874 29.874 28.985 0.889 RESID 67 (E): H 8.420 8.420 8.230 0.190 RESID 68 (F): N 124.020 124.020 119.764 4.256 RESID 68 (F): HA 3.785 3.785 4.266 -0.481 RESID 68 (F): CA 61.487 61.487 60.609 0.878 RESID 68 (F): CB 40.782 40.782 39.525 1.257 RESID 68 (F): H 8.638 8.638 7.449 1.189 RESID 69 (L): N 120.062 120.062 120.278 -0.216 RESID 69 (L): HA 3.368 3.368 3.870 -0.502 RESID 69 (L): CA 57.854 57.854 57.439 0.415 RESID 69 (L): CB 41.385 41.385 41.432 -0.048 RESID 69 (L): H 8.972 8.972 7.315 1.657 RESID 70 (T): N 115.488 115.488 114.617 0.871 RESID 70 (T): HA 3.697 3.697 3.724 -0.027 RESID 70 (T): CA 66.558 66.558 66.165 0.393 RESID 70 (T): CB 68.396 68.396 68.433 -0.037 RESID 70 (T): H 7.855 7.855 8.178 -0.323 RESID 71 (M): N 119.627 119.627 120.083 -0.456 RESID 71 (M): HA 3.757 3.757 4.030 -0.273 RESID 71 (M): CA 58.334 58.334 58.706 -0.372 RESID 71 (M): CB 30.736 30.736 32.219 -1.483 RESID 71 (M): H 7.155 7.155 7.330 -0.175 RESID 72 (M): N 116.046 116.046 115.706 0.340 RESID 72 (M): HA 3.977 3.977 4.154 -0.177 RESID 72 (M): CA 55.138 55.138 57.546 -2.408 RESID 72 (M): CB 29.103 29.103 32.627 -3.524 RESID 72 (M): H 7.646 7.646 7.347 0.299 RESID 73 (A): N 120.685 120.685 122.266 -1.581 RESID 73 (A): HA 4.182 4.182 4.023 0.159 RESID 73 (A): CA 53.100 53.100 54.441 -1.341 RESID 73 (A): CB 19.292 19.292 18.165 1.127 RESID 73 (A): H 8.080 8.080 7.760 0.320 RESID 74 (R): N 118.501 118.501 118.089 0.412 RESID 74 (R): HA 4.188 4.188 3.998 0.190 RESID 74 (R): CA 56.977 56.977 58.249 -1.272 RESID 74 (R): CB 30.517 30.517 30.081 0.436 RESID 74 (R): H 7.367 7.367 8.098 -0.731 RESID 76 (M): HA 4.413 4.413 4.388 0.025 RESID 76 (M): CA 55.804 55.804 56.878 -1.074 RESID 76 (M): CB 33.291 33.291 33.188 0.103 RESID 77 (K): N 121.563 121.563 120.687 0.876 RESID 77 (K): HA 4.321 4.321 4.246 0.075 RESID 77 (K): CA 56.418 56.418 56.989 -0.571 RESID 77 (K): CB 33.251 33.251 33.262 -0.011 RESID 77 (K): H 8.253 8.253 7.203 1.050 RESID 78 (D): N 121.953 121.953 121.037 0.916 RESID 78 (D): HA 4.618 4.618 4.829 -0.211 RESID 78 (D): CA 54.855 54.855 54.375 0.480 RESID 78 (D): CB 41.116 41.116 40.441 0.676 RESID 78 (D): H 8.362 8.362 8.740 -0.378 RESID 79 (T): N 113.276 113.276 110.789 2.487 RESID 79 (T): HA 4.305 4.305 4.543 -0.238 RESID 79 (T): CA 62.124 62.124 62.523 -0.399 RESID 79 (T): CB 69.634 69.634 69.955 -0.321 RESID 79 (T): H 8.014 8.014 8.092 -0.078 RESID 80 (D): N 122.850 122.850 121.353 1.497 RESID 80 (D): HA 4.675 4.675 4.791 -0.116 RESID 80 (D): CA 54.655 54.655 54.567 0.088 RESID 80 (D): CB 41.424 41.424 41.066 0.358 RESID 80 (D): H 8.316 8.316 8.161 0.155 RESID 81 (S): N 116.864 116.864 116.880 -0.016 RESID 81 (S): HA 4.429 4.429 4.190 0.239 RESID 81 (S): CA 59.337 59.337 61.184 -1.847 RESID 81 (S): CB 63.672 63.672 62.927 0.745 RESID 81 (S): H 8.391 8.391 8.229 0.162 RESID 82 (E): N 122.561 122.561 119.855 2.706 RESID 82 (E): HA 4.073 4.073 4.020 0.053 RESID 82 (E): CA 59.179 59.179 59.278 -0.099 RESID 82 (E): CB 29.512 29.512 29.297 0.215 RESID 82 (E): H 8.479 8.479 8.798 -0.319 RESID 83 (E): N 119.348 119.348 119.609 -0.261 RESID 83 (E): HA 4.044 4.044 4.090 -0.046 RESID 83 (E): CA 59.647 59.647 59.214 0.433 RESID 83 (E): CB 29.531 29.531 29.371 0.160 RESID 83 (E): H 8.279 8.279 8.076 0.203 RESID 84 (E): N 118.810 118.810 119.012 -0.202 RESID 84 (E): HA 4.113 4.113 4.090 0.023 RESID 84 (E): CA 59.477 59.477 59.331 0.146 RESID 84 (E): CB 29.669 29.669 29.348 0.321 RESID 84 (E): H 8.062 8.062 7.837 0.225 RESID 85 (I): N 122.019 122.019 120.088 1.931 RESID 85 (I): HA 3.918 3.918 3.972 -0.054 RESID 85 (I): CA 65.327 65.327 64.737 0.590 RESID 85 (I): CB 37.428 37.428 37.990 -0.562 RESID 85 (I): H 8.008 8.008 7.423 0.585 RESID 86 (R): N 121.851 121.851 120.107 1.744 RESID 86 (R): HA 4.166 4.166 4.053 0.113 RESID 86 (R): CA 60.026 60.026 59.832 0.194 RESID 86 (R): CB 29.967 29.967 29.971 -0.004 RESID 86 (R): H 8.446 8.446 8.092 0.354 RESID 87 (E): N 118.621 118.621 118.820 -0.199 RESID 87 (E): HA 4.110 4.110 4.073 0.037 RESID 87 (E): CA 59.107 59.107 59.320 -0.213 RESID 87 (E): CB 29.426 29.426 29.541 -0.115 RESID 87 (E): H 8.149 8.149 8.354 -0.205 RESID 88 (A): N 121.741 121.741 121.908 -0.167 RESID 88 (A): HA 4.025 4.025 3.798 0.227 RESID 88 (A): CA 54.986 54.986 54.385 0.601 RESID 88 (A): CB 17.724 17.724 18.366 -0.642 RESID 88 (A): H 7.880 7.880 7.464 0.416 RESID 89 (F): N 118.057 118.057 119.493 -1.436 RESID 89 (F): HA 3.149 3.149 3.857 -0.708 RESID 89 (F): CA 62.366 62.366 61.778 0.588 RESID 89 (F): CB 39.337 39.337 39.154 0.184 RESID 89 (F): H 8.463 8.463 8.575 -0.112 RESID 90 (R): N 115.723 115.723 117.326 -1.603 RESID 90 (R): HA 3.892 3.892 4.021 -0.129 RESID 90 (R): CA 58.888 58.888 58.905 -0.017 RESID 90 (R): CB 30.406 30.406 29.651 0.755 RESID 90 (R): H 7.775 7.775 7.592 0.183 RESID 91 (V): N 118.161 118.161 117.870 0.291 RESID 91 (V): HA 3.524 3.524 3.780 -0.256 RESID 91 (V): CA 65.596 65.596 63.983 1.613 RESID 91 (V): CB 31.544 31.544 31.493 0.051 RESID 91 (V): H 7.484 7.484 7.090 0.394 RESID 92 (F): N 117.398 117.398 115.446 1.952 RESID 92 (F): HA 4.278 4.278 4.441 -0.163 RESID 92 (F): CA 58.681 58.681 57.134 1.547 RESID 92 (F): CB 39.854 39.854 39.339 0.515 RESID 92 (F): H 7.544 7.544 7.400 0.144 RESID 93 (D): N 117.503 117.503 120.751 -3.248 RESID 93 (D): HA 4.541 4.541 4.519 0.022 RESID 93 (D): CA 52.182 52.182 53.825 -1.643 RESID 93 (D): CB 38.427 38.427 40.001 -1.573 RESID 93 (D): H 7.963 7.963 7.969 -0.006 RESID 94 (K): N 125.976 125.976 124.702 1.274 RESID 94 (K): HA 3.906 3.906 4.080 -0.174 RESID 94 (K): CA 59.062 59.062 58.004 1.058 RESID 94 (K): CB 33.033 33.033 32.720 0.313 RESID 94 (K): H 7.585 7.585 8.181 -0.596 RESID 95 (D): N 114.100 114.100 114.662 -0.562 RESID 95 (D): HA 4.554 4.554 4.487 0.067 RESID 95 (D): CA 53.066 53.066 53.750 -0.684 RESID 95 (D): CB 39.749 39.749 40.090 -0.341 RESID 95 (D): H 8.186 8.186 7.915 0.271 RESID 96 (G): N 109.383 109.383 108.445 0.938 RESID 96 (G): CA 47.148 47.148 46.068 1.080 RESID 96 (G): H 7.809 7.809 7.769 0.040 RESID 97 (N): N 119.744 119.744 119.442 0.302 RESID 97 (N): HA 4.646 4.646 4.659 -0.013 RESID 97 (N): CA 52.655 52.655 52.865 -0.210 RESID 97 (N): CB 38.189 38.189 39.013 -0.824 RESID 97 (N): H 8.336 8.336 8.534 -0.198 RESID 98 (G): N 112.937 112.937 107.726 5.211 RESID 98 (G): CA 45.032 45.032 45.547 -0.515 RESID 98 (G): H 10.653 10.653 8.727 1.926 RESID 99 (Y): N 115.956 115.956 117.544 -1.588 RESID 99 (Y): HA 5.061 5.061 5.043 0.018 RESID 99 (Y): CA 56.189 56.189 57.592 -1.403 RESID 99 (Y): CB 43.044 43.044 42.749 0.295 RESID 99 (Y): H 7.630 7.630 8.383 -0.753 RESID 100 (I): N 127.360 127.360 122.127 5.233 RESID 100 (I): HA 4.784 4.784 4.510 0.274 RESID 100 (I): CA 61.019 61.019 60.297 0.722 RESID 100 (I): CB 38.985 38.985 41.081 -2.096 RESID 100 (I): H 10.174 10.174 8.961 1.213 RESID 101 (S): N 124.117 124.117 122.695 1.422 RESID 101 (S): HA 4.885 4.885 4.875 0.010 RESID 101 (S): CA 55.722 55.722 55.972 -0.250 RESID 101 (S): CB 66.631 66.631 66.138 0.493 RESID 101 (S): H 8.977 8.977 8.661 0.316 RESID 102 (A): N 123.057 123.057 123.012 0.045 RESID 102 (A): HA 3.924 3.924 4.217 -0.293 RESID 102 (A): CA 55.954 55.954 54.540 1.414 RESID 102 (A): CB 17.891 17.891 18.481 -0.590 RESID 102 (A): H 9.261 9.261 8.874 0.387 RESID 103 (A): N 118.685 118.685 122.140 -3.455 RESID 103 (A): HA 4.024 4.024 4.138 -0.114 RESID 103 (A): CA 55.219 55.219 54.519 0.700 RESID 103 (A): CB 18.315 18.315 18.676 -0.361 RESID 103 (A): H 8.271 8.271 7.656 0.615 RESID 104 (E): N 119.737 119.737 118.964 0.773 RESID 104 (E): HA 4.037 4.037 4.021 0.016 RESID 104 (E): CA 59.250 59.250 58.983 0.267 RESID 104 (E): CB 29.216 29.216 29.680 -0.464 RESID 104 (E): H 7.857 7.857 7.545 0.312 RESID 105 (L): N 122.037 122.037 120.456 1.581 RESID 105 (L): HA 4.036 4.036 3.938 0.098 RESID 105 (L): CA 58.052 58.052 57.748 0.304 RESID 105 (L): CB 42.114 42.114 41.813 0.301 RESID 105 (L): H 8.685 8.685 7.952 0.733 RESID 106 (R): N 118.484 118.484 118.029 0.455 RESID 106 (R): HA 3.708 3.708 3.831 -0.123 RESID 106 (R): CA 60.030 60.030 59.957 0.073 RESID 106 (R): CB 30.317 30.317 29.922 0.395 RESID 106 (R): H 8.682 8.682 7.733 0.949 RESID 107 (H): N 118.917 118.917 118.072 0.845 RESID 107 (H): HA 4.296 4.296 4.389 -0.093 RESID 107 (H): CA 59.842 59.842 59.559 0.284 RESID 107 (H): CB 30.576 30.576 29.755 0.822 RESID 107 (H): H 7.803 7.803 7.921 -0.118 RESID 108 (V): N 119.662 119.662 119.287 0.375 RESID 108 (V): HA 3.458 3.458 3.752 -0.294 RESID 108 (V): CA 66.452 66.452 65.845 0.607 RESID 108 (V): CB 31.593 31.593 31.262 0.331 RESID 108 (V): H 7.887 7.887 7.283 0.604 RESID 109 (M): N 115.981 115.981 118.347 -2.366 RESID 109 (M): HA 4.296 4.296 4.168 0.128 RESID 109 (M): CA 57.062 57.062 58.345 -1.283 RESID 109 (M): H 8.128 8.128 8.604 -0.476 RESID 110 (T): N 116.866 116.866 111.963 4.903 RESID 110 (T): HA 4.080 4.080 3.937 0.143 RESID 110 (T): CA 66.402 66.402 65.284 1.119 RESID 110 (T): CB 68.574 68.574 67.793 0.781 RESID 110 (T): H 8.302 8.302 8.253 0.049 RESID 111 (N): N 122.811 122.811 118.486 4.325 RESID 111 (N): HA 4.445 4.445 4.521 -0.076 RESID 111 (N): CA 55.811 55.811 54.947 0.864 RESID 111 (N): CB 37.975 37.975 38.620 -0.645 RESID 111 (N): H 7.849 7.849 7.448 0.401 RESID 112 (L): N 118.869 118.869 119.156 -0.287 RESID 112 (L): HA 4.345 4.345 4.254 0.091 RESID 112 (L): CA 55.091 55.091 55.920 -0.829 RESID 112 (L): CB 42.080 42.080 42.656 -0.576 RESID 112 (L): H 7.666 7.666 7.770 -0.104 RESID 113 (G): N 107.124 107.124 105.817 1.307 RESID 113 (G): CA 45.416 45.416 44.460 0.956 RESID 113 (G): H 7.818 7.818 7.558 0.260 RESID 114 (E): N 120.113 120.113 120.494 -0.381 RESID 114 (E): HA 4.427 4.427 4.522 -0.095 RESID 114 (E): CA 54.596 54.596 54.588 0.008 RESID 114 (E): CB 30.710 30.710 31.698 -0.988 RESID 114 (E): H 7.895 7.895 7.813 0.082 RESID 115 (K): N 124.920 124.920 126.246 -1.326 RESID 115 (K): HA 4.380 4.380 4.256 0.124 RESID 115 (K): CA 55.393 55.393 56.378 -0.985 RESID 115 (K): CB 32.045 32.045 31.771 0.274 RESID 115 (K): H 8.583 8.583 8.577 0.006 RESID 116 (L): N 124.979 124.979 127.258 -2.279 RESID 116 (L): HA 4.767 4.767 4.752 0.015 RESID 116 (L): CA 54.081 54.081 53.840 0.241 RESID 116 (L): CB 44.532 44.532 44.234 0.298 RESID 116 (L): H 8.082 8.082 7.839 0.243 RESID 117 (T): N 114.448 114.448 114.093 0.355 RESID 117 (T): HA 4.452 4.452 4.405 0.047 RESID 117 (T): CA 60.690 60.690 60.203 0.487 RESID 117 (T): CB 71.051 71.051 70.401 0.650 RESID 117 (T): H 9.172 9.172 8.306 0.867 RESID 118 (D): N 121.175 121.175 120.602 0.573 RESID 118 (D): HA 4.213 4.213 4.260 -0.047 RESID 118 (D): CA 57.992 57.992 58.596 -0.604 RESID 118 (D): CB 39.670 39.670 40.653 -0.983 RESID 118 (D): H 8.889 8.889 8.799 0.090 RESID 119 (E): N 119.386 119.386 118.570 0.816 RESID 119 (E): HA 4.088 4.088 4.071 0.017 RESID 119 (E): CA 60.013 60.013 59.027 0.986 RESID 119 (E): CB 29.172 29.172 29.517 -0.345 RESID 119 (E): H 8.665 8.665 8.450 0.215 RESID 120 (E): N 120.564 120.564 119.124 1.440 RESID 120 (E): HA 3.982 3.982 4.141 -0.159 RESID 120 (E): CA 59.252 59.252 59.011 0.241 RESID 120 (E): CB 30.760 30.760 29.407 1.353 RESID 120 (E): H 7.715 7.715 7.512 0.203 RESID 121 (V): N 120.955 120.955 119.080 1.875 RESID 121 (V): HA 3.456 3.456 3.728 -0.272 RESID 121 (V): CA 66.881 66.881 65.545 1.336 RESID 121 (V): CB 31.330 31.330 31.155 0.175 RESID 121 (V): H 8.050 8.050 7.782 0.268 RESID 122 (D): N 120.016 120.016 119.948 0.068 RESID 122 (D): HA 4.363 4.363 4.221 0.142 RESID 122 (D): CA 57.714 57.714 57.911 -0.197 RESID 122 (D): CB 40.453 40.453 40.652 -0.199 RESID 122 (D): H 7.980 7.980 7.816 0.164 RESID 123 (E): N 119.913 119.913 118.633 1.280 RESID 123 (E): HA 4.045 4.045 4.042 0.003 RESID 123 (E): CA 59.305 59.305 58.818 0.487 RESID 123 (E): CB 29.279 29.279 29.298 -0.019 RESID 123 (E): H 8.033 8.033 7.913 0.120 RESID 124 (M): N 119.642 119.642 118.312 1.330 RESID 124 (M): HA 4.175 4.175 4.036 0.139 RESID 124 (M): CA 60.420 60.420 59.510 0.910 RESID 124 (M): CB 33.408 33.408 32.833 0.575 RESID 124 (M): H 7.930 7.930 7.715 0.215 RESID 125 (I): N 119.663 119.663 119.194 0.469 RESID 125 (I): HA 3.709 3.709 3.692 0.017 RESID 125 (I): CA 64.339 64.339 64.223 0.116 RESID 125 (I): CB 36.335 36.335 36.448 -0.113 RESID 125 (I): H 8.147 8.147 8.049 0.098 RESID 126 (R): N 118.998 118.998 118.914 0.084 RESID 126 (R): HA 4.072 4.072 3.969 0.103 RESID 126 (R): CA 59.828 59.828 59.189 0.639 RESID 126 (R): CB 30.331 30.331 30.005 0.327 RESID 126 (R): H 8.431 8.431 8.316 0.115 RESID 127 (E): N 116.058 116.058 118.728 -2.670 RESID 127 (E): HA 3.984 3.984 4.145 -0.161 RESID 127 (E): CA 58.805 58.805 58.665 0.140 RESID 127 (E): CB 29.806 29.806 29.772 0.034 RESID 127 (E): H 7.899 7.899 7.701 0.198 RESID 128 (A): N 117.702 117.702 119.559 -1.857 RESID 128 (A): HA 4.453 4.453 4.087 0.366 RESID 128 (A): CA 51.720 51.720 53.419 -1.699 RESID 128 (A): CB 22.386 22.386 19.216 3.170 RESID 128 (A): H 7.222 7.222 7.471 -0.249 RESID 129 (D): N 117.996 117.996 119.425 -1.429 RESID 129 (D): HA 4.497 4.497 4.788 -0.291 RESID 129 (D): CA 54.336 54.336 54.034 0.302 RESID 129 (D): CB 40.682 40.682 39.644 1.038 RESID 129 (D): H 7.947 7.947 8.029 -0.082 RESID 130 (I): N 128.199 128.199 124.127 4.072 RESID 130 (I): HA 3.908 3.908 3.861 0.047 RESID 130 (I): CA 63.433 63.433 63.492 -0.059 RESID 130 (I): CB 38.738 38.738 38.551 0.187 RESID 130 (I): H 8.399 8.399 8.153 0.246 RESID 131 (D): N 116.628 116.628 117.554 -0.926 RESID 131 (D): HA 4.513 4.513 4.505 0.008 RESID 131 (D): CA 53.828 53.828 53.768 0.060 RESID 131 (D): CB 39.989 39.989 40.408 -0.419 RESID 131 (D): H 8.258 8.258 7.922 0.336 RESID 132 (G): N 108.616 108.616 108.534 0.082 RESID 132 (G): CA 47.527 47.527 46.049 1.478 RESID 132 (G): H 7.559 7.559 7.694 -0.135 RESID 133 (D): N 120.901 120.901 119.830 1.071 RESID 133 (D): HA 4.478 4.478 4.560 -0.082 RESID 133 (D): CA 53.653 53.653 53.615 0.038 RESID 133 (D): CB 40.271 40.271 41.368 -1.097 RESID 133 (D): H 8.340 8.340 8.723 -0.383 RESID 134 (G): N 112.918 112.918 108.921 3.997 RESID 134 (G): CA 45.868 45.868 44.944 0.924 RESID 134 (G): H 10.366 10.366 8.824 1.542 RESID 135 (Q): N 115.297 115.297 117.680 -2.383 RESID 135 (Q): HA 4.917 4.917 4.669 0.248 RESID 135 (Q): CA 53.227 53.227 54.838 -1.611 RESID 135 (Q): CB 32.342 32.342 33.569 -1.227 RESID 135 (Q): H 8.012 8.012 8.532 -0.520 RESID 136 (V): N 125.463 125.463 122.063 3.400 RESID 136 (V): HA 5.218 5.218 4.938 0.280 RESID 136 (V): CA 61.663 61.663 60.831 0.832 RESID 136 (V): CB 33.758 33.758 32.603 1.155 RESID 136 (V): H 9.133 9.133 8.866 0.267 RESID 137 (N): N 129.402 129.402 126.096 3.306 RESID 137 (N): HA 5.299 5.299 4.673 0.626 RESID 137 (N): CA 51.026 51.026 50.798 0.228 RESID 137 (N): CB 38.285 38.285 39.950 -1.665 RESID 137 (N): H 9.634 9.634 8.257 1.377 RESID 138 (Y): N 118.585 118.585 122.258 -3.673 RESID 138 (Y): HA 3.342 3.342 3.526 -0.184 RESID 138 (Y): CA 62.517 62.517 63.508 -0.991 RESID 138 (Y): CB 37.696 37.696 38.296 -0.600 RESID 138 (Y): H 8.400 8.400 8.758 -0.358 RESID 139 (E): N 118.692 118.692 118.497 0.195 RESID 139 (E): HA 3.618 3.618 3.842 -0.224 RESID 139 (E): CA 60.314 60.314 59.887 0.427 RESID 139 (E): CB 29.000 29.000 29.240 -0.240 RESID 139 (E): H 8.095 8.095 8.654 -0.559 RESID 140 (E): N 119.980 119.980 118.805 1.175 RESID 140 (E): HA 3.905 3.905 4.101 -0.196 RESID 140 (E): CA 58.532 58.532 58.923 -0.391 RESID 140 (E): CB 29.707 29.707 29.720 -0.012 RESID 140 (E): H 8.759 8.759 8.424 0.335 RESID 141 (F): N 123.408 123.408 121.517 1.891 RESID 141 (F): HA 3.731 3.731 4.227 -0.496 RESID 141 (F): CA 61.983 61.983 61.340 0.643 RESID 141 (F): CB 40.173 40.173 39.340 0.833 RESID 141 (F): H 8.639 8.639 8.425 0.214 RESID 142 (V): N 119.839 119.839 119.642 0.197 RESID 142 (V): HA 3.044 3.044 3.560 -0.516 RESID 142 (V): CA 67.118 67.118 66.846 0.272 RESID 142 (V): CB 31.515 31.515 31.084 0.431 RESID 142 (V): H 8.781 8.781 8.557 0.224 RESID 143 (Q): N 118.240 118.240 118.508 -0.268 RESID 143 (Q): HA 3.802 3.802 4.002 -0.200 RESID 143 (Q): CA 58.817 58.817 58.640 0.177 RESID 143 (Q): CB 28.175 28.175 28.677 -0.502 RESID 143 (Q): H 7.491 7.491 7.575 -0.084 RESID 144 (M): N 116.028 116.028 119.150 -3.122 RESID 144 (M): HA 4.145 4.145 4.113 0.032 RESID 144 (M): CA 55.939 55.939 57.896 -1.957 RESID 144 (M): CB 31.345 31.345 32.420 -1.075 RESID 144 (M): H 7.176 7.176 7.694 -0.518 RESID 145 (M): N 116.272 116.272 118.602 -2.330 RESID 145 (M): HA 4.301 4.301 4.195 0.106 RESID 145 (M): CA 55.416 55.416 58.241 -2.825 RESID 145 (M): CB 32.831 32.831 33.308 -0.477 RESID 145 (M): H 7.831 7.831 7.931 -0.100 RESID 146 (T): N 110.389 110.389 113.292 -2.903 RESID 146 (T): HA 4.308 4.308 4.429 -0.121 RESID 146 (T): CA 61.942 61.942 61.889 0.053 RESID 146 (T): CB 70.244 70.244 68.749 1.495 RESID 146 (T): H 7.474 7.474 7.644 -0.170 RESID 147 (A): N 126.864 126.864 124.539 2.325 RESID 147 (A): HA 4.208 4.208 4.159 0.049 RESID 147 (A): CA 52.998 52.998 53.286 -0.288 RESID 147 (A): CB 19.116 19.116 19.799 -0.683 RESID 147 (A): H 7.622 7.622 7.370 0.252 N HA C CA CB H RESID 3 (Q): 1.351 0.240 ----- -0.539 1.026 -0.041 RESID 4 (L): -0.422 0.140 ----- -1.016 2.429 -0.251 RESID 5 (T): -3.853 -0.232 ----- 0.255 -0.085 0.581 RESID 6 (E): -0.772 -0.025 ----- -0.495 -0.210 0.055 RESID 7 (E): 1.553 0.042 ----- 0.810 -0.266 0.063 RESID 8 (Q): 1.271 -0.189 ----- 0.291 0.425 0.340 RESID 9 (I): -1.322 -0.315 ----- 1.274 -0.254 -0.281 RESID 10 (A): -0.069 0.116 ----- -0.059 -0.063 -0.401 RESID 11 (E): 1.210 0.011 ----- 0.794 -0.009 -0.261 RESID 12 (F): 1.095 0.517 ----- -1.325 -1.341 0.946 RESID 13 (K): 2.844 -0.175 ----- -0.495 -0.563 0.184 RESID 14 (E): 2.368 0.017 ----- 0.373 -0.036 -0.089 RESID 15 (A): 0.200 0.060 ----- 0.341 -0.554 0.412 RESID 16 (F): -0.262 -0.055 ----- 1.442 1.015 0.780 RESID 17 (S): 0.341 0.111 ----- 0.175 -0.279 0.116 RESID 18 (L): 1.457 -0.100 ----- 0.470 -0.430 0.097 RESID 19 (F): -0.589 -0.182 ----- -0.298 2.223 -0.300 RESID 20 (D): -1.597 -0.184 ----- -0.851 -0.956 0.367 RESID 21 (K): -0.559 0.004 ----- -0.275 -0.224 -0.404 RESID 22 (D): -1.008 0.103 ----- -1.088 -0.572 -0.532 RESID 23 (G): 0.827 ----- ----- 0.964 ----- -0.016 RESID 24 (D): 1.624 -0.031 ----- 0.153 -1.155 0.066 RESID 25 (G): 3.782 ----- ----- -0.040 ----- 1.338 RESID 26 (T): -1.685 0.088 ----- -0.678 1.299 -0.175 RESID 27 (I): -0.808 0.511 ----- 0.125 1.542 1.005 RESID 28 (T): -2.282 0.003 ----- -0.730 1.342 -0.082 RESID 29 (T): -1.079 -0.253 ----- 0.218 -0.468 0.320 RESID 30 (K): -0.890 0.031 ----- -0.623 0.258 0.032 RESID 31 (E): 1.723 -0.085 ----- 0.364 -0.209 0.106 RESID 32 (L): 0.016 -0.183 ----- 0.607 0.568 -0.056 RESID 33 (G): 0.681 ----- ----- 0.910 ----- 0.573 RESID 34 (T): -0.579 -0.041 ----- 0.212 0.128 0.160 RESID 35 (V): 1.476 -0.007 ----- 0.543 0.469 -0.018 RESID 36 (M): 1.375 -0.136 ----- 0.925 -0.425 0.823 RESID 37 (R): 0.133 0.524 ----- -0.778 -0.342 0.589 RESID 38 (S): 3.550 0.153 ----- 0.608 0.066 0.221 RESID 39 (L): 0.924 -0.007 ----- -0.529 -0.111 -0.136 RESID 40 (G): 1.229 ----- ----- 1.114 ----- 0.099 RESID 41 (Q): -0.959 -0.009 ----- -0.074 -0.844 -0.377 RESID 42 (N): -5.166 0.144 ----- 1.526 0.483 -0.075 RESID 43 (P): ----- -0.059 ----- -0.486 -0.923 ----- RESID 44 (T): -0.702 -0.076 ----- 0.549 -0.248 0.571 RESID 45 (E): -0.205 -0.091 ----- -0.307 ----- -0.276 RESID 46 (A): -1.398 -0.095 ----- 0.445 -0.059 0.270 RESID 47 (E): -1.011 0.150 ----- -0.483 0.252 -0.346 RESID 48 (L): 0.495 0.145 ----- -0.356 0.643 0.107 RESID 49 (Q): 0.717 -0.141 ----- -0.629 0.333 0.571 RESID 50 (D): -0.905 0.053 ----- 0.051 -0.300 0.155 RESID 51 (M): 0.988 -0.216 ----- 0.428 0.038 0.337 RESID 52 (I): -2.639 0.067 ----- -1.286 -0.626 -1.058 RESID 53 (N): 2.132 0.004 ----- 0.355 0.097 0.443 RESID 54 (E): -2.307 -0.073 ----- 0.669 0.862 -0.153 RESID 55 (V): -0.007 0.241 ----- -2.179 1.391 -0.145 RESID 56 (D): -0.291 -0.333 ----- -0.543 0.507 -0.175 RESID 57 (A): 1.572 0.045 ----- 0.645 -0.250 -0.591 RESID 58 (D): -2.285 0.044 ----- -0.791 -0.945 0.013 RESID 59 (G): -0.757 ----- ----- 1.279 ----- -0.360 RESID 60 (N): 0.049 -0.128 ----- 0.345 -2.150 -0.503 RESID 61 (G): 3.750 ----- ----- 0.219 ----- 1.344 RESID 62 (T): -1.836 -0.360 ----- -0.604 -0.198 -0.692 RESID 63 (I): 0.492 0.403 ----- -1.251 1.119 0.110 RESID 64 (D): -0.300 0.302 ----- -1.359 0.741 0.595 RESID 65 (F): -1.665 0.583 ----- 1.508 -0.768 0.260 RESID 66 (P): ----- 0.261 ----- 2.014 0.135 ----- RESID 67 (E): -0.358 0.050 ----- -0.651 0.889 0.190 RESID 68 (F): 4.256 -0.481 ----- 0.878 1.257 1.189 RESID 69 (L): -0.216 -0.502 ----- 0.415 -0.048 1.657 RESID 70 (T): 0.871 -0.027 ----- 0.393 -0.037 -0.323 RESID 71 (M): -0.456 -0.273 ----- -0.372 -1.483 -0.175 RESID 72 (M): 0.340 -0.177 ----- -2.408 -3.524 0.299 RESID 73 (A): -1.581 0.159 ----- -1.341 1.127 0.320 RESID 74 (R): 0.412 0.190 ----- -1.272 0.436 -0.731 RESID 76 (M): ----- 0.025 ----- -1.074 0.103 ----- RESID 77 (K): 0.876 0.075 ----- -0.571 -0.011 1.050 RESID 78 (D): 0.916 -0.211 ----- 0.480 0.676 -0.378 RESID 79 (T): 2.487 -0.238 ----- -0.399 -0.321 -0.078 RESID 80 (D): 1.497 -0.116 ----- 0.088 0.358 0.155 RESID 81 (S): -0.016 0.239 ----- -1.847 0.745 0.162 RESID 82 (E): 2.706 0.053 ----- -0.099 0.215 -0.319 RESID 83 (E): -0.261 -0.046 ----- 0.433 0.160 0.203 RESID 84 (E): -0.202 0.023 ----- 0.146 0.321 0.225 RESID 85 (I): 1.931 -0.054 ----- 0.590 -0.562 0.585 RESID 86 (R): 1.744 0.113 ----- 0.194 -0.004 0.354 RESID 87 (E): -0.199 0.037 ----- -0.213 -0.115 -0.205 RESID 88 (A): -0.167 0.227 ----- 0.601 -0.642 0.416 RESID 89 (F): -1.436 -0.708 ----- 0.588 0.184 -0.112 RESID 90 (R): -1.603 -0.129 ----- -0.017 0.755 0.183 RESID 91 (V): 0.291 -0.256 ----- 1.613 0.051 0.394 RESID 92 (F): 1.952 -0.163 ----- 1.547 0.515 0.144 RESID 93 (D): -3.248 0.022 ----- -1.643 -1.573 -0.006 RESID 94 (K): 1.274 -0.174 ----- 1.058 0.313 -0.596 RESID 95 (D): -0.562 0.067 ----- -0.684 -0.341 0.271 RESID 96 (G): 0.938 ----- ----- 1.080 ----- 0.040 RESID 97 (N): 0.302 -0.013 ----- -0.210 -0.824 -0.198 RESID 98 (G): 5.211 ----- ----- -0.515 ----- 1.926 RESID 99 (Y): -1.588 0.018 ----- -1.403 0.295 -0.753 RESID 100 (I): 5.233 0.274 ----- 0.722 -2.096 1.213 RESID 101 (S): 1.422 0.010 ----- -0.250 0.493 0.316 RESID 102 (A): 0.045 -0.293 ----- 1.414 -0.590 0.387 RESID 103 (A): -3.455 -0.114 ----- 0.700 -0.361 0.615 RESID 104 (E): 0.773 0.016 ----- 0.267 -0.464 0.312 RESID 105 (L): 1.581 0.098 ----- 0.304 0.301 0.733 RESID 106 (R): 0.455 -0.123 ----- 0.073 0.395 0.949 RESID 107 (H): 0.845 -0.093 ----- 0.284 0.822 -0.118 RESID 108 (V): 0.375 -0.294 ----- 0.607 0.331 0.604 RESID 109 (M): -2.366 0.128 ----- -1.283 ----- -0.476 RESID 110 (T): 4.903 0.143 ----- 1.119 0.781 0.049 RESID 111 (N): 4.325 -0.076 ----- 0.864 -0.645 0.401 RESID 112 (L): -0.287 0.091 ----- -0.829 -0.576 -0.104 RESID 113 (G): 1.307 ----- ----- 0.956 ----- 0.260 RESID 114 (E): -0.381 -0.095 ----- 0.008 -0.988 0.082 RESID 115 (K): -1.326 0.124 ----- -0.985 0.274 0.006 RESID 116 (L): -2.279 0.015 ----- 0.241 0.298 0.243 RESID 117 (T): 0.355 0.047 ----- 0.487 0.650 0.867 RESID 118 (D): 0.573 -0.047 ----- -0.604 -0.983 0.090 RESID 119 (E): 0.816 0.017 ----- 0.986 -0.345 0.215 RESID 120 (E): 1.440 -0.159 ----- 0.241 1.353 0.203 RESID 121 (V): 1.875 -0.272 ----- 1.336 0.175 0.268 RESID 122 (D): 0.068 0.142 ----- -0.197 -0.199 0.164 RESID 123 (E): 1.280 0.003 ----- 0.487 -0.019 0.120 RESID 124 (M): 1.330 0.139 ----- 0.910 0.575 0.215 RESID 125 (I): 0.469 0.017 ----- 0.116 -0.113 0.098 RESID 126 (R): 0.084 0.103 ----- 0.639 0.327 0.115 RESID 127 (E): -2.670 -0.161 ----- 0.140 0.034 0.198 RESID 128 (A): -1.857 0.366 ----- -1.699 3.170 -0.249 RESID 129 (D): -1.429 -0.291 ----- 0.302 1.038 -0.082 RESID 130 (I): 4.072 0.047 ----- -0.059 0.187 0.246 RESID 131 (D): -0.926 0.008 ----- 0.060 -0.419 0.336 RESID 132 (G): 0.082 ----- ----- 1.478 ----- -0.135 RESID 133 (D): 1.071 -0.082 ----- 0.038 -1.097 -0.383 RESID 134 (G): 3.997 ----- ----- 0.924 ----- 1.542 RESID 135 (Q): -2.383 0.248 ----- -1.611 -1.227 -0.520 RESID 136 (V): 3.400 0.280 ----- 0.832 1.155 0.267 RESID 137 (N): 3.306 0.626 ----- 0.228 -1.665 1.377 RESID 138 (Y): -3.673 -0.184 ----- -0.991 -0.600 -0.358 RESID 139 (E): 0.195 -0.224 ----- 0.427 -0.240 -0.559 RESID 140 (E): 1.175 -0.196 ----- -0.391 -0.012 0.335 RESID 141 (F): 1.891 -0.496 ----- 0.643 0.833 0.214 RESID 142 (V): 0.197 -0.516 ----- 0.272 0.431 0.224 RESID 143 (Q): -0.268 -0.200 ----- 0.177 -0.502 -0.084 RESID 144 (M): -3.122 0.032 ----- -1.957 -1.075 -0.518 RESID 145 (M): -2.330 0.106 ----- -2.825 -0.477 -0.100 RESID 146 (T): -2.903 -0.121 ----- 0.053 1.495 -0.170 RESID 147 (A): 2.325 0.049 ----- -0.288 -0.683 0.252 DATA CS_STAT_INFO N RMS: 1.903 ppm Count: 141 Average Difference: -0.261 +/- 1.892 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 156 Average Difference: -0.007 +/- 0.229 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: 0.880 ppm Count: 145 Average Difference: -0.024 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 132 Average Difference: -0.014 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 141 Average Difference: -0.155 +/- 0.494 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.531 0.109 RESID 2 (D): CA 54.613 54.613 54.174 0.439 RESID 2 (D): CB 41.351 41.351 41.215 0.136 RESID 3 (Q): N 120.300 120.300 120.770 -0.470 RESID 3 (Q): HA 4.373 4.373 4.595 -0.222 RESID 3 (Q): CA 55.498 55.498 55.420 0.078 RESID 3 (Q): CB 29.778 29.778 29.531 0.247 RESID 3 (Q): H 8.388 8.388 8.092 0.296 RESID 4 (L): N 123.525 123.525 127.129 -3.604 RESID 4 (L): HA 4.687 4.687 4.830 -0.143 RESID 4 (L): CA 54.359 54.359 54.201 0.158 RESID 4 (L): CB 43.653 43.653 43.347 0.306 RESID 4 (L): H 8.299 8.299 8.608 -0.309 RESID 5 (T): N 113.299 113.299 115.682 -2.383 RESID 5 (T): HA 4.476 4.476 4.585 -0.109 RESID 5 (T): CA 60.463 60.463 60.383 0.080 RESID 5 (T): CB 71.250 71.250 70.538 0.712 RESID 5 (T): H 8.651 8.651 8.177 0.474 RESID 6 (E): N 120.620 120.620 121.390 -0.770 RESID 6 (E): HA 3.975 3.975 4.051 -0.076 RESID 6 (E): CA 59.935 59.935 59.702 0.233 RESID 6 (E): CB 29.199 29.199 29.486 -0.287 RESID 6 (E): H 9.014 9.014 8.782 0.232 RESID 7 (E): N 119.586 119.586 117.731 1.855 RESID 7 (E): HA 4.068 4.068 4.009 0.059 RESID 7 (E): CA 59.943 59.943 59.347 0.596 RESID 7 (E): CB 29.078 29.078 29.257 -0.179 RESID 7 (E): H 8.713 8.713 8.671 0.042 RESID 8 (Q): N 120.413 120.413 119.052 1.361 RESID 8 (Q): HA 3.825 3.825 4.064 -0.239 RESID 8 (Q): CA 58.775 58.775 58.479 0.296 RESID 8 (Q): CB 29.460 29.460 28.978 0.482 RESID 8 (Q): H 7.719 7.719 7.632 0.087 RESID 9 (I): N 119.362 119.362 120.492 -1.130 RESID 9 (I): HA 3.668 3.668 4.013 -0.345 RESID 9 (I): CA 66.235 66.235 64.781 1.454 RESID 9 (I): CB 37.821 37.821 37.919 -0.098 RESID 9 (I): H 8.267 8.267 8.639 -0.372 RESID 10 (A): N 121.321 121.321 123.259 -1.938 RESID 10 (A): HA 4.118 4.118 3.959 0.159 RESID 10 (A): CA 55.397 55.397 55.671 -0.274 RESID 10 (A): CB 17.796 17.796 18.011 -0.215 RESID 10 (A): H 8.023 8.023 8.374 -0.351 RESID 11 (E): N 119.865 119.865 117.987 1.878 RESID 11 (E): HA 4.141 4.141 3.957 0.184 RESID 11 (E): CA 59.411 59.411 59.125 0.286 RESID 11 (E): CB 29.208 29.208 29.065 0.143 RESID 11 (E): H 7.761 7.761 7.869 -0.108 RESID 12 (F): N 119.971 119.971 117.937 2.034 RESID 12 (F): HA 5.023 5.023 4.491 0.532 RESID 12 (F): CA 58.712 58.712 59.847 -1.135 RESID 12 (F): CB 37.517 37.517 38.438 -0.922 RESID 12 (F): H 8.479 8.479 7.100 1.379 RESID 13 (K): N 123.604 123.604 121.361 2.243 RESID 13 (K): HA 3.974 3.974 4.082 -0.107 RESID 13 (K): CA 59.956 59.956 60.670 -0.714 RESID 13 (K): CB 31.778 31.778 32.238 -0.460 RESID 13 (K): H 9.222 9.222 8.709 0.513 RESID 14 (E): N 120.976 120.976 118.516 2.460 RESID 14 (E): HA 4.113 4.113 4.114 -0.001 RESID 14 (E): CA 59.562 59.562 59.390 0.172 RESID 14 (E): CB 29.415 29.415 29.616 -0.201 RESID 14 (E): H 7.924 7.924 8.151 -0.227 RESID 15 (A): N 122.303 122.303 122.176 0.127 RESID 15 (A): HA 4.324 4.324 4.258 0.066 RESID 15 (A): CA 55.138 55.138 54.969 0.169 RESID 15 (A): CB 18.002 18.002 18.388 -0.386 RESID 15 (A): H 7.990 7.990 7.656 0.334 RESID 16 (F): N 119.011 119.011 119.658 -0.647 RESID 16 (F): HA 3.270 3.270 3.928 -0.658 RESID 16 (F): CA 61.988 61.988 61.526 0.462 RESID 16 (F): CB 39.906 39.906 39.372 0.534 RESID 16 (F): H 8.666 8.666 8.342 0.324 RESID 17 (S): N 113.988 113.988 113.821 0.167 RESID 17 (S): HA 4.086 4.086 4.188 -0.102 RESID 17 (S): CA 61.532 61.532 61.103 0.429 RESID 17 (S): CB 62.921 62.921 63.136 -0.214 RESID 17 (S): H 8.202 8.202 8.214 -0.012 RESID 18 (L): N 120.913 120.913 120.375 0.538 RESID 18 (L): HA 3.950 3.950 4.061 -0.111 RESID 18 (L): CA 57.487 57.487 57.046 0.441 RESID 18 (L): CB 41.523 41.523 41.947 -0.424 RESID 18 (L): H 7.280 7.280 7.528 -0.248 RESID 19 (F): N 113.613 113.613 113.925 -0.312 RESID 19 (F): HA 4.032 4.032 4.206 -0.174 RESID 19 (F): CA 59.406 59.406 59.467 -0.061 RESID 19 (F): CB 41.557 41.557 39.185 2.372 RESID 19 (F): H 7.070 7.070 7.264 -0.194 RESID 20 (D): N 117.393 117.393 119.315 -1.922 RESID 20 (D): HA 4.593 4.593 4.465 0.128 RESID 20 (D): CA 52.468 52.468 53.865 -1.397 RESID 20 (D): CB 39.296 39.296 40.254 -0.958 RESID 20 (D): H 7.790 7.790 7.605 0.185 RESID 21 (K): N 124.292 124.292 125.542 -1.250 RESID 21 (K): HA 3.978 3.978 4.000 -0.022 RESID 21 (K): CA 58.320 58.320 58.614 -0.294 RESID 21 (K): CB 32.673 32.673 32.718 -0.045 RESID 21 (K): H 7.707 7.707 8.124 -0.417 RESID 22 (D): N 114.139 114.139 115.092 -0.953 RESID 22 (D): HA 4.580 4.580 4.554 0.026 RESID 22 (D): CA 52.791 52.791 53.691 -0.899 RESID 22 (D): CB 39.565 39.565 40.233 -0.668 RESID 22 (D): H 8.025 8.025 7.986 0.039 RESID 23 (G): N 109.378 109.378 108.972 0.406 RESID 23 (G): CA 47.216 47.216 46.259 0.957 RESID 23 (G): H 7.661 7.661 7.728 -0.067 RESID 24 (D): N 121.022 121.022 120.075 0.947 RESID 24 (D): HA 4.515 4.515 4.633 -0.118 RESID 24 (D): CA 53.678 53.678 52.089 1.589 RESID 24 (D): CB 40.503 40.503 40.982 -0.479 RESID 24 (D): H 8.466 8.466 8.312 0.154 RESID 25 (G): N 112.810 112.810 108.189 4.621 RESID 25 (G): CA 45.346 45.346 46.238 -0.892 RESID 25 (G): H 10.507 10.507 8.975 1.532 RESID 26 (T): N 112.094 112.094 109.349 2.745 RESID 26 (T): HA 5.431 5.431 5.401 0.030 RESID 26 (T): CA 59.576 59.576 59.928 -0.352 RESID 26 (T): CB 72.730 72.730 72.103 0.627 RESID 26 (T): H 8.191 8.191 8.115 0.076 RESID 27 (I): N 126.447 126.447 121.832 4.615 RESID 27 (I): HA 4.767 4.767 4.898 -0.131 RESID 27 (I): CA 61.130 61.130 59.966 1.164 RESID 27 (I): CB 39.988 39.988 41.152 -1.164 RESID 27 (I): H 9.845 9.845 8.792 1.053 RESID 28 (T): N 116.315 116.315 116.841 -0.526 RESID 28 (T): HA 4.894 4.894 4.967 -0.073 RESID 28 (T): CA 59.217 59.217 59.488 -0.271 RESID 28 (T): CB 72.480 72.480 71.724 0.756 RESID 28 (T): H 8.322 8.322 8.728 -0.406 RESID 29 (T): N 112.270 112.270 111.974 0.296 RESID 29 (T): HA 3.790 3.790 4.028 -0.238 RESID 29 (T): CA 66.207 66.207 65.830 0.377 RESID 29 (T): CB 67.737 67.737 68.735 -0.998 RESID 29 (T): H 9.251 9.251 8.799 0.453 RESID 30 (K): N 121.127 121.127 122.272 -1.145 RESID 30 (K): HA 4.118 4.118 4.160 -0.042 RESID 30 (K): CA 59.257 59.257 58.543 0.714 RESID 30 (K): CB 32.533 32.533 32.365 0.168 RESID 30 (K): H 7.569 7.569 7.623 -0.054 RESID 31 (E): N 121.876 121.876 120.272 1.604 RESID 31 (E): HA 4.016 4.016 4.033 -0.017 RESID 31 (E): CA 59.457 59.457 59.424 0.033 RESID 31 (E): CB 29.551 29.551 29.742 -0.191 RESID 31 (E): H 7.715 7.715 7.604 0.111 RESID 32 (L): N 120.674 120.674 120.561 0.113 RESID 32 (L): HA 4.194 4.194 4.255 -0.061 RESID 32 (L): CA 58.187 58.187 57.282 0.904 RESID 32 (L): CB 42.156 42.156 42.125 0.031 RESID 32 (L): H 8.592 8.592 8.564 0.028 RESID 33 (G): N 106.859 106.859 105.389 1.470 RESID 33 (G): CA 48.227 48.227 47.547 0.680 RESID 33 (G): H 8.861 8.861 7.957 0.904 RESID 34 (T): N 118.512 118.512 118.481 0.031 RESID 34 (T): HA 3.935 3.935 3.931 0.004 RESID 34 (T): CA 66.964 66.964 67.051 -0.087 RESID 34 (T): CB 68.610 68.610 68.608 0.002 RESID 34 (T): H 7.965 7.965 7.511 0.454 RESID 35 (V): N 122.456 122.456 121.563 0.893 RESID 35 (V): HA 3.571 3.571 3.645 -0.074 RESID 35 (V): CA 66.559 66.559 66.202 0.357 RESID 35 (V): CB 31.531 31.531 31.230 0.301 RESID 35 (V): H 7.532 7.532 7.637 -0.105 RESID 36 (M): N 118.015 118.015 117.604 0.411 RESID 36 (M): HA 3.899 3.899 4.109 -0.210 RESID 36 (M): CA 60.156 60.156 58.467 1.689 RESID 36 (M): CB 31.731 31.731 31.586 0.145 RESID 36 (M): H 8.525 8.525 7.901 0.624 RESID 37 (R): N 119.604 119.604 119.909 -0.305 RESID 37 (R): HA 4.781 4.781 4.030 0.751 RESID 37 (R): CA 59.256 59.256 59.560 -0.304 RESID 37 (R): CB 29.613 29.613 30.039 -0.426 RESID 37 (R): H 8.579 8.579 7.993 0.586 RESID 38 (S): N 119.543 119.543 115.258 4.285 RESID 38 (S): HA 4.396 4.396 4.274 0.122 RESID 38 (S): CA 61.758 61.758 61.063 0.695 RESID 38 (S): CB 62.691 62.691 63.056 -0.365 RESID 38 (S): H 7.939 7.939 7.808 0.131 RESID 39 (L): N 120.454 120.454 119.272 1.182 RESID 39 (L): HA 4.441 4.441 4.495 -0.054 RESID 39 (L): CA 54.616 54.616 54.931 -0.315 RESID 39 (L): CB 42.130 42.130 42.777 -0.647 RESID 39 (L): H 7.394 7.394 7.509 -0.115 RESID 40 (G): N 107.378 107.378 107.021 0.357 RESID 40 (G): CA 45.615 45.615 44.834 0.781 RESID 40 (G): H 7.897 7.897 7.826 0.071 RESID 41 (Q): N 118.330 118.330 122.010 -3.680 RESID 41 (Q): HA 4.501 4.501 4.361 0.140 RESID 41 (Q): CA 54.318 54.318 54.805 -0.487 RESID 41 (Q): CB 30.494 30.494 28.998 1.496 RESID 41 (Q): H 7.883 7.883 7.805 0.078 RESID 42 (N): N 116.488 116.488 124.623 -8.135 RESID 42 (N): HA 5.212 5.212 5.006 0.206 RESID 42 (N): CA 51.128 51.128 50.225 0.903 RESID 42 (N): CB 39.171 39.171 39.009 0.162 RESID 42 (N): H 8.697 8.697 8.285 0.412 RESID 43 (P): HA 4.784 4.784 4.576 0.208 RESID 43 (P): CA 62.322 62.322 62.767 -0.445 RESID 43 (P): CB 32.278 32.278 32.531 -0.253 RESID 44 (T): N 112.452 112.452 112.026 0.426 RESID 44 (T): HA 4.461 4.461 4.424 0.037 RESID 44 (T): CA 60.411 60.411 60.414 -0.003 RESID 44 (T): CB 71.068 71.068 70.662 0.406 RESID 44 (T): H 8.678 8.678 8.171 0.507 RESID 45 (E): N 120.954 120.954 121.930 -0.976 RESID 45 (E): HA 4.010 4.010 3.922 0.088 RESID 45 (E): CA 59.883 59.883 60.295 -0.412 RESID 45 (E): H 8.803 8.803 8.950 -0.147 RESID 46 (A): N 120.643 120.643 121.084 -0.441 RESID 46 (A): HA 4.117 4.117 4.212 -0.095 RESID 46 (A): CA 55.013 55.013 54.593 0.420 RESID 46 (A): CB 18.173 18.173 18.217 -0.044 RESID 46 (A): H 8.272 8.272 8.169 0.103 RESID 47 (E): N 119.059 119.059 120.095 -1.036 RESID 47 (E): HA 4.035 4.035 3.997 0.038 RESID 47 (E): CA 59.163 59.163 59.210 -0.047 RESID 47 (E): CB 29.926 29.926 29.561 0.365 RESID 47 (E): H 7.686 7.686 7.539 0.147 RESID 48 (L): N 119.848 119.848 118.908 0.940 RESID 48 (L): HA 4.025 4.025 3.982 0.043 RESID 48 (L): CA 57.841 57.841 58.095 -0.254 RESID 48 (L): CB 42.430 42.430 41.914 0.516 RESID 48 (L): H 8.036 8.036 8.368 -0.332 RESID 49 (Q): N 118.226 118.226 118.129 0.097 RESID 49 (Q): HA 3.803 3.803 4.003 -0.200 RESID 49 (Q): CA 58.561 58.561 58.288 0.273 RESID 49 (Q): CB 28.242 28.242 27.952 0.290 RESID 49 (Q): H 8.323 8.323 7.748 0.575 RESID 50 (D): N 119.928 119.928 121.723 -1.795 RESID 50 (D): HA 4.398 4.398 4.293 0.105 RESID 50 (D): CA 57.609 57.609 57.823 -0.214 RESID 50 (D): CB 40.633 40.633 40.914 -0.281 RESID 50 (D): H 8.147 8.147 8.168 -0.021 RESID 51 (M): N 117.796 117.796 116.451 1.345 RESID 51 (M): HA 4.050 4.050 4.215 -0.165 RESID 51 (M): CA 59.555 59.555 59.042 0.513 RESID 51 (M): CB 32.846 32.846 32.532 0.313 RESID 51 (M): H 7.814 7.814 7.603 0.211 RESID 52 (I): N 118.474 118.474 119.621 -1.147 RESID 52 (I): HA 3.599 3.599 3.645 -0.046 RESID 52 (I): CA 64.106 64.106 64.605 -0.499 RESID 52 (I): CB 37.059 37.059 37.710 -0.651 RESID 52 (I): H 7.685 7.685 7.390 0.295 RESID 53 (N): N 118.591 118.591 116.041 2.550 RESID 53 (N): HA 4.417 4.417 4.563 -0.146 RESID 53 (N): CA 55.905 55.905 55.084 0.821 RESID 53 (N): CB 37.991 37.991 38.572 -0.581 RESID 53 (N): H 8.786 8.786 8.414 0.372 RESID 54 (E): N 115.327 115.327 119.219 -3.892 RESID 54 (E): HA 4.048 4.048 4.205 -0.157 RESID 54 (E): CA 59.077 59.077 58.124 0.953 RESID 54 (E): CB 30.925 30.925 29.674 1.251 RESID 54 (E): H 7.368 7.368 7.643 -0.275 RESID 55 (V): N 111.285 111.285 110.368 0.917 RESID 55 (V): HA 4.227 4.227 4.254 -0.027 RESID 55 (V): CA 60.832 60.832 60.862 -0.030 RESID 55 (V): CB 33.316 33.316 32.253 1.063 RESID 55 (V): H 7.133 7.133 7.277 -0.144 RESID 56 (D): N 121.291 121.291 121.856 -0.565 RESID 56 (D): HA 4.468 4.468 4.883 -0.415 RESID 56 (D): CA 53.700 53.700 53.764 -0.064 RESID 56 (D): CB 40.583 40.583 40.517 0.067 RESID 56 (D): H 7.567 7.567 7.428 0.139 RESID 57 (A): N 131.432 131.432 130.292 1.140 RESID 57 (A): HA 4.229 4.229 4.191 0.038 RESID 57 (A): CA 54.355 54.355 53.722 0.633 RESID 57 (A): CB 19.695 19.695 19.909 -0.214 RESID 57 (A): H 8.064 8.064 7.984 0.080 RESID 58 (D): N 114.063 114.063 116.382 -2.319 RESID 58 (D): HA 4.637 4.637 4.616 0.021 RESID 58 (D): CA 52.768 52.768 53.536 -0.768 RESID 58 (D): CB 39.848 39.848 40.980 -1.132 RESID 58 (D): H 8.211 8.211 8.581 -0.370 RESID 59 (G): N 108.646 108.646 109.577 -0.931 RESID 59 (G): CA 47.200 47.200 45.979 1.221 RESID 59 (G): H 7.584 7.584 7.984 -0.400 RESID 60 (N): N 118.886 118.886 119.210 -0.324 RESID 60 (N): HA 4.620 4.620 4.727 -0.107 RESID 60 (N): CA 52.677 52.677 52.380 0.297 RESID 60 (N): CB 37.579 37.579 39.843 -2.264 RESID 60 (N): H 8.162 8.162 8.497 -0.335 RESID 61 (G): N 113.458 113.458 110.110 3.348 RESID 61 (G): CA 45.639 45.639 45.410 0.229 RESID 61 (G): H 10.568 10.568 9.174 1.394 RESID 62 (T): N 108.490 108.490 110.152 -1.662 RESID 62 (T): HA 4.800 4.800 4.676 0.124 RESID 62 (T): CA 59.327 59.327 60.296 -0.969 RESID 62 (T): CB 72.409 72.409 72.373 0.036 RESID 62 (T): H 7.643 7.643 8.281 -0.638 RESID 63 (I): N 123.350 123.350 122.767 0.583 RESID 63 (I): HA 5.214 5.214 4.729 0.485 RESID 63 (I): CA 59.051 59.051 60.413 -1.362 RESID 63 (I): CB 39.605 39.605 39.042 0.563 RESID 63 (I): H 8.544 8.544 8.572 -0.028 RESID 64 (D): N 128.480 128.480 128.321 0.159 RESID 64 (D): HA 5.507 5.507 5.065 0.442 RESID 64 (D): CA 51.985 51.985 54.043 -2.058 RESID 64 (D): CB 42.203 42.203 41.734 0.469 RESID 64 (D): H 8.902 8.902 8.047 0.855 RESID 65 (F): N 118.622 118.622 120.758 -2.136 RESID 65 (F): HA 3.979 3.979 3.237 0.742 RESID 65 (F): CA 63.085 63.085 61.567 1.518 RESID 65 (F): CB 35.902 35.902 36.372 -0.470 RESID 65 (F): H 8.967 8.967 8.254 0.713 RESID 66 (P): HA 3.888 3.888 3.633 0.255 RESID 66 (P): CA 66.850 66.850 64.914 1.936 RESID 66 (P): CB 30.800 30.800 30.679 0.121 RESID 67 (E): N 118.243 118.243 118.630 -0.387 RESID 67 (E): HA 3.965 3.965 3.952 0.013 RESID 67 (E): CA 59.045 59.045 59.820 -0.775 RESID 67 (E): CB 29.874 29.874 28.972 0.902 RESID 67 (E): H 8.420 8.420 8.308 0.112 RESID 68 (F): N 124.020 124.020 119.557 4.463 RESID 68 (F): HA 3.785 3.785 4.310 -0.525 RESID 68 (F): CA 61.487 61.487 60.896 0.591 RESID 68 (F): CB 40.782 40.782 39.583 1.199 RESID 68 (F): H 8.638 8.638 7.615 1.023 RESID 69 (L): N 120.062 120.062 120.337 -0.275 RESID 69 (L): HA 3.368 3.368 3.823 -0.455 RESID 69 (L): CA 57.854 57.854 57.522 0.332 RESID 69 (L): CB 41.385 41.385 41.517 -0.132 RESID 69 (L): H 8.972 8.972 7.368 1.604 RESID 70 (T): N 115.488 115.488 114.128 1.360 RESID 70 (T): HA 3.697 3.697 3.718 -0.021 RESID 70 (T): CA 66.558 66.558 66.051 0.507 RESID 70 (T): CB 68.396 68.396 68.533 -0.137 RESID 70 (T): H 7.855 7.855 8.166 -0.311 RESID 71 (M): N 119.627 119.627 120.573 -0.946 RESID 71 (M): HA 3.757 3.757 3.911 -0.154 RESID 71 (M): CA 58.334 58.334 59.326 -0.992 RESID 71 (M): CB 30.736 30.736 32.201 -1.465 RESID 71 (M): H 7.155 7.155 7.299 -0.144 RESID 72 (M): N 116.046 116.046 116.832 -0.786 RESID 72 (M): HA 3.977 3.977 3.897 0.080 RESID 72 (M): CA 55.138 55.138 58.271 -3.133 RESID 72 (M): CB 29.103 29.103 31.867 -2.764 RESID 72 (M): H 7.646 7.646 7.386 0.260 RESID 73 (A): N 120.685 120.685 120.505 0.180 RESID 73 (A): HA 4.182 4.182 4.119 0.063 RESID 73 (A): CA 53.100 53.100 54.382 -1.282 RESID 73 (A): CB 19.292 19.292 18.393 0.898 RESID 73 (A): H 8.080 8.080 7.508 0.572 RESID 74 (R): N 118.501 118.501 119.525 -1.024 RESID 74 (R): HA 4.188 4.188 4.019 0.169 RESID 74 (R): CA 56.977 56.977 57.778 -0.801 RESID 74 (R): CB 30.517 30.517 29.374 1.143 RESID 74 (R): H 7.367 7.367 8.150 -0.783 RESID 76 (M): HA 4.413 4.413 4.164 0.249 RESID 76 (M): CA 55.804 55.804 57.029 -1.225 RESID 76 (M): CB 33.291 33.291 32.552 0.739 RESID 77 (K): N 121.563 121.563 118.806 2.757 RESID 77 (K): HA 4.321 4.321 4.197 0.124 RESID 77 (K): CA 56.418 56.418 56.648 -0.230 RESID 77 (K): CB 33.251 33.251 33.214 0.037 RESID 77 (K): H 8.253 8.253 7.652 0.601 RESID 78 (D): N 121.953 121.953 118.114 3.839 RESID 78 (D): HA 4.618 4.618 4.528 0.090 RESID 78 (D): CA 54.855 54.855 55.630 -0.775 RESID 78 (D): CB 41.116 41.116 40.775 0.341 RESID 78 (D): H 8.362 8.362 8.480 -0.118 RESID 79 (T): N 113.276 113.276 116.078 -2.802 RESID 79 (T): HA 4.305 4.305 4.415 -0.110 RESID 79 (T): CA 62.124 62.124 61.858 0.266 RESID 79 (T): CB 69.634 69.634 69.797 -0.163 RESID 79 (T): H 8.014 8.014 7.954 0.060 RESID 80 (D): N 122.850 122.850 123.144 -0.294 RESID 80 (D): HA 4.675 4.675 4.397 0.278 RESID 80 (D): CA 54.655 54.655 55.887 -1.232 RESID 80 (D): CB 41.424 41.424 40.943 0.481 RESID 80 (D): H 8.316 8.316 8.117 0.199 RESID 81 (S): N 116.864 116.864 115.084 1.780 RESID 81 (S): HA 4.429 4.429 4.142 0.287 RESID 81 (S): CA 59.337 59.337 61.414 -2.077 RESID 81 (S): CB 63.672 63.672 62.994 0.678 RESID 81 (S): H 8.391 8.391 8.539 -0.148 RESID 82 (E): N 122.561 122.561 120.562 1.999 RESID 82 (E): HA 4.073 4.073 4.197 -0.124 RESID 82 (E): CA 59.179 59.179 58.825 0.354 RESID 82 (E): CB 29.512 29.512 30.186 -0.674 RESID 82 (E): H 8.479 8.479 7.513 0.966 RESID 83 (E): N 119.348 119.348 121.541 -2.193 RESID 83 (E): HA 4.044 4.044 3.978 0.066 RESID 83 (E): CA 59.647 59.647 59.257 0.390 RESID 83 (E): CB 29.531 29.531 29.172 0.360 RESID 83 (E): H 8.279 8.279 7.964 0.315 RESID 84 (E): N 118.810 118.810 118.874 -0.064 RESID 84 (E): HA 4.113 4.113 4.109 0.004 RESID 84 (E): CA 59.477 59.477 59.115 0.362 RESID 84 (E): CB 29.669 29.669 29.567 0.103 RESID 84 (E): H 8.062 8.062 8.414 -0.352 RESID 85 (I): N 122.019 122.019 119.610 2.409 RESID 85 (I): HA 3.918 3.918 3.974 -0.056 RESID 85 (I): CA 65.327 65.327 64.667 0.660 RESID 85 (I): CB 37.428 37.428 37.975 -0.547 RESID 85 (I): H 8.008 8.008 7.919 0.089 RESID 86 (R): N 121.851 121.851 120.592 1.259 RESID 86 (R): HA 4.166 4.166 4.154 0.012 RESID 86 (R): CA 60.026 60.026 60.213 -0.187 RESID 86 (R): CB 29.967 29.967 30.241 -0.274 RESID 86 (R): H 8.446 8.446 7.806 0.640 RESID 87 (E): N 118.621 118.621 119.359 -0.738 RESID 87 (E): HA 4.110 4.110 3.964 0.146 RESID 87 (E): CA 59.107 59.107 59.495 -0.388 RESID 87 (E): CB 29.426 29.426 29.207 0.219 RESID 87 (E): H 8.149 8.149 8.614 -0.465 RESID 88 (A): N 121.741 121.741 121.666 0.075 RESID 88 (A): HA 4.025 4.025 3.690 0.335 RESID 88 (A): CA 54.986 54.986 54.868 0.118 RESID 88 (A): CB 17.724 17.724 18.126 -0.402 RESID 88 (A): H 7.880 7.880 7.602 0.278 RESID 89 (F): N 118.057 118.057 119.659 -1.602 RESID 89 (F): HA 3.149 3.149 3.636 -0.487 RESID 89 (F): CA 62.366 62.366 61.085 1.281 RESID 89 (F): CB 39.337 39.337 38.662 0.675 RESID 89 (F): H 8.463 8.463 7.929 0.534 RESID 90 (R): N 115.723 115.723 118.954 -3.231 RESID 90 (R): HA 3.892 3.892 3.774 0.118 RESID 90 (R): CA 58.888 58.888 59.186 -0.298 RESID 90 (R): CB 30.406 30.406 30.123 0.283 RESID 90 (R): H 7.775 7.775 7.777 -0.002 RESID 91 (V): N 118.161 118.161 117.877 0.284 RESID 91 (V): HA 3.524 3.524 3.639 -0.115 RESID 91 (V): CA 65.596 65.596 65.343 0.253 RESID 91 (V): CB 31.544 31.544 31.399 0.145 RESID 91 (V): H 7.484 7.484 7.939 -0.456 RESID 92 (F): N 117.398 117.398 114.450 2.948 RESID 92 (F): HA 4.278 4.278 4.296 -0.018 RESID 92 (F): CA 58.681 58.681 57.479 1.202 RESID 92 (F): CB 39.854 39.854 38.572 1.282 RESID 92 (F): H 7.544 7.544 7.239 0.305 RESID 93 (D): N 117.503 117.503 119.634 -2.131 RESID 93 (D): HA 4.541 4.541 4.301 0.240 RESID 93 (D): CA 52.182 52.182 54.292 -2.110 RESID 93 (D): CB 38.427 38.427 39.971 -1.544 RESID 93 (D): H 7.963 7.963 7.613 0.350 RESID 94 (K): N 125.976 125.976 124.394 1.582 RESID 94 (K): HA 3.906 3.906 4.026 -0.120 RESID 94 (K): CA 59.062 59.062 57.754 1.308 RESID 94 (K): CB 33.033 33.033 32.720 0.313 RESID 94 (K): H 7.585 7.585 8.173 -0.588 RESID 95 (D): N 114.100 114.100 114.921 -0.821 RESID 95 (D): HA 4.554 4.554 4.489 0.065 RESID 95 (D): CA 53.066 53.066 53.587 -0.521 RESID 95 (D): CB 39.749 39.749 40.486 -0.737 RESID 95 (D): H 8.186 8.186 7.894 0.292 RESID 96 (G): N 109.383 109.383 108.126 1.257 RESID 96 (G): CA 47.148 47.148 46.096 1.052 RESID 96 (G): H 7.809 7.809 7.717 0.092 RESID 97 (N): N 119.744 119.744 119.398 0.346 RESID 97 (N): HA 4.646 4.646 4.624 0.022 RESID 97 (N): CA 52.655 52.655 52.820 -0.165 RESID 97 (N): CB 38.189 38.189 38.956 -0.767 RESID 97 (N): H 8.336 8.336 8.484 -0.148 RESID 98 (G): N 112.937 112.937 107.358 5.579 RESID 98 (G): CA 45.032 45.032 45.361 -0.329 RESID 98 (G): H 10.653 10.653 8.558 2.095 RESID 99 (Y): N 115.956 115.956 118.259 -2.303 RESID 99 (Y): HA 5.061 5.061 5.016 0.045 RESID 99 (Y): CA 56.189 56.189 57.711 -1.522 RESID 99 (Y): CB 43.044 43.044 41.846 1.198 RESID 99 (Y): H 7.630 7.630 8.405 -0.775 RESID 100 (I): N 127.360 127.360 125.080 2.280 RESID 100 (I): HA 4.784 4.784 4.691 0.093 RESID 100 (I): CA 61.019 61.019 60.326 0.693 RESID 100 (I): CB 38.985 38.985 40.311 -1.326 RESID 100 (I): H 10.174 10.174 9.153 1.021 RESID 101 (S): N 124.117 124.117 121.905 2.212 RESID 101 (S): HA 4.885 4.885 4.986 -0.101 RESID 101 (S): CA 55.722 55.722 55.985 -0.263 RESID 101 (S): CB 66.631 66.631 66.505 0.126 RESID 101 (S): H 8.977 8.977 8.149 0.828 RESID 102 (A): N 123.057 123.057 123.267 -0.210 RESID 102 (A): HA 3.924 3.924 4.141 -0.217 RESID 102 (A): CA 55.954 55.954 55.301 0.653 RESID 102 (A): CB 17.891 17.891 18.426 -0.535 RESID 102 (A): H 9.261 9.261 8.958 0.303 RESID 103 (A): N 118.685 118.685 120.452 -1.767 RESID 103 (A): HA 4.024 4.024 4.125 -0.101 RESID 103 (A): CA 55.219 55.219 54.514 0.705 RESID 103 (A): CB 18.315 18.315 18.564 -0.249 RESID 103 (A): H 8.271 8.271 8.141 0.130 RESID 104 (E): N 119.737 119.737 119.136 0.601 RESID 104 (E): HA 4.037 4.037 4.080 -0.043 RESID 104 (E): CA 59.250 59.250 58.772 0.478 RESID 104 (E): CB 29.216 29.216 29.816 -0.600 RESID 104 (E): H 7.857 7.857 7.577 0.280 RESID 105 (L): N 122.037 122.037 120.819 1.218 RESID 105 (L): HA 4.036 4.036 3.924 0.112 RESID 105 (L): CA 58.052 58.052 57.902 0.150 RESID 105 (L): CB 42.114 42.114 41.879 0.235 RESID 105 (L): H 8.685 8.685 8.341 0.344 RESID 106 (R): N 118.484 118.484 117.804 0.680 RESID 106 (R): HA 3.708 3.708 3.821 -0.113 RESID 106 (R): CA 60.030 60.030 59.847 0.183 RESID 106 (R): CB 30.317 30.317 29.979 0.338 RESID 106 (R): H 8.682 8.682 7.671 1.011 RESID 107 (H): N 118.917 118.917 117.614 1.303 RESID 107 (H): HA 4.296 4.296 4.313 -0.017 RESID 107 (H): CA 59.842 59.842 59.460 0.382 RESID 107 (H): CB 30.576 30.576 29.543 1.033 RESID 107 (H): H 7.803 7.803 7.685 0.118 RESID 108 (V): N 119.662 119.662 119.559 0.103 RESID 108 (V): HA 3.458 3.458 3.715 -0.257 RESID 108 (V): CA 66.452 66.452 65.872 0.580 RESID 108 (V): CB 31.593 31.593 31.708 -0.115 RESID 108 (V): H 7.887 7.887 7.829 0.058 RESID 109 (M): N 115.981 115.981 118.048 -2.067 RESID 109 (M): HA 4.296 4.296 4.106 0.190 RESID 109 (M): CA 57.062 57.062 57.823 -0.761 RESID 109 (M): H 8.128 8.128 7.762 0.366 RESID 110 (T): N 116.866 116.866 114.546 2.320 RESID 110 (T): HA 4.080 4.080 3.924 0.156 RESID 110 (T): CA 66.402 66.402 65.827 0.575 RESID 110 (T): CB 68.574 68.574 68.396 0.178 RESID 110 (T): H 8.302 8.302 7.789 0.513 RESID 111 (N): N 122.811 122.811 118.823 3.988 RESID 111 (N): HA 4.445 4.445 4.581 -0.136 RESID 111 (N): CA 55.811 55.811 55.058 0.753 RESID 111 (N): CB 37.975 37.975 38.236 -0.261 RESID 111 (N): H 7.849 7.849 7.674 0.175 RESID 112 (L): N 118.869 118.869 118.753 0.116 RESID 112 (L): HA 4.345 4.345 4.351 -0.006 RESID 112 (L): CA 55.091 55.091 56.042 -0.952 RESID 112 (L): CB 42.080 42.080 41.965 0.115 RESID 112 (L): H 7.666 7.666 7.588 0.078 RESID 113 (G): N 107.124 107.124 106.028 1.096 RESID 113 (G): CA 45.416 45.416 44.522 0.894 RESID 113 (G): H 7.818 7.818 7.461 0.357 RESID 114 (E): N 120.113 120.113 121.205 -1.092 RESID 114 (E): HA 4.427 4.427 4.567 -0.140 RESID 114 (E): CA 54.596 54.596 55.028 -0.432 RESID 114 (E): CB 30.710 30.710 31.541 -0.831 RESID 114 (E): H 7.895 7.895 7.795 0.100 RESID 115 (K): N 124.920 124.920 123.539 1.381 RESID 115 (K): HA 4.380 4.380 4.318 0.062 RESID 115 (K): CA 55.393 55.393 56.791 -1.398 RESID 115 (K): CB 32.045 32.045 32.416 -0.371 RESID 115 (K): H 8.583 8.583 8.558 0.025 RESID 116 (L): N 124.979 124.979 124.639 0.340 RESID 116 (L): HA 4.767 4.767 4.648 0.119 RESID 116 (L): CA 54.081 54.081 53.161 0.920 RESID 116 (L): CB 44.532 44.532 45.691 -1.159 RESID 116 (L): H 8.082 8.082 8.280 -0.198 RESID 117 (T): N 114.448 114.448 110.659 3.789 RESID 117 (T): HA 4.452 4.452 4.583 -0.131 RESID 117 (T): CA 60.690 60.690 59.919 0.771 RESID 117 (T): CB 71.051 71.051 71.630 -0.579 RESID 117 (T): H 9.172 9.172 8.130 1.042 RESID 118 (D): N 121.175 121.175 121.296 -0.121 RESID 118 (D): HA 4.213 4.213 4.278 -0.065 RESID 118 (D): CA 57.992 57.992 58.567 -0.575 RESID 118 (D): CB 39.670 39.670 40.658 -0.988 RESID 118 (D): H 8.889 8.889 8.780 0.109 RESID 119 (E): N 119.386 119.386 119.206 0.180 RESID 119 (E): HA 4.088 4.088 4.032 0.056 RESID 119 (E): CA 60.013 60.013 59.019 0.994 RESID 119 (E): CB 29.172 29.172 29.554 -0.382 RESID 119 (E): H 8.665 8.665 8.470 0.195 RESID 120 (E): N 120.564 120.564 119.817 0.747 RESID 120 (E): HA 3.982 3.982 4.094 -0.112 RESID 120 (E): CA 59.252 59.252 59.076 0.176 RESID 120 (E): CB 30.760 30.760 29.494 1.266 RESID 120 (E): H 7.715 7.715 7.422 0.293 RESID 121 (V): N 120.955 120.955 120.097 0.858 RESID 121 (V): HA 3.456 3.456 3.622 -0.166 RESID 121 (V): CA 66.881 66.881 65.718 1.163 RESID 121 (V): CB 31.330 31.330 30.869 0.461 RESID 121 (V): H 8.050 8.050 8.223 -0.173 RESID 122 (D): N 120.016 120.016 119.753 0.263 RESID 122 (D): HA 4.363 4.363 4.223 0.140 RESID 122 (D): CA 57.714 57.714 58.105 -0.391 RESID 122 (D): CB 40.453 40.453 40.722 -0.269 RESID 122 (D): H 7.980 7.980 7.752 0.228 RESID 123 (E): N 119.913 119.913 119.335 0.578 RESID 123 (E): HA 4.045 4.045 4.069 -0.024 RESID 123 (E): CA 59.305 59.305 58.780 0.525 RESID 123 (E): CB 29.279 29.279 29.355 -0.076 RESID 123 (E): H 8.033 8.033 7.872 0.161 RESID 124 (M): N 119.642 119.642 118.529 1.113 RESID 124 (M): HA 4.175 4.175 4.107 0.068 RESID 124 (M): CA 60.420 60.420 59.562 0.858 RESID 124 (M): CB 33.408 33.408 32.947 0.461 RESID 124 (M): H 7.930 7.930 7.754 0.176 RESID 125 (I): N 119.663 119.663 119.466 0.197 RESID 125 (I): HA 3.709 3.709 3.735 -0.026 RESID 125 (I): CA 64.339 64.339 64.081 0.258 RESID 125 (I): CB 36.335 36.335 36.544 -0.209 RESID 125 (I): H 8.147 8.147 8.005 0.142 RESID 126 (R): N 118.998 118.998 118.892 0.106 RESID 126 (R): HA 4.072 4.072 4.033 0.039 RESID 126 (R): CA 59.828 59.828 58.724 1.105 RESID 126 (R): CB 30.331 30.331 29.995 0.336 RESID 126 (R): H 8.431 8.431 8.449 -0.018 RESID 127 (E): N 116.058 116.058 118.151 -2.093 RESID 127 (E): HA 3.984 3.984 4.145 -0.161 RESID 127 (E): CA 58.805 58.805 58.774 0.031 RESID 127 (E): CB 29.806 29.806 29.747 0.059 RESID 127 (E): H 7.899 7.899 7.714 0.185 RESID 128 (A): N 117.702 117.702 119.409 -1.707 RESID 128 (A): HA 4.453 4.453 4.154 0.299 RESID 128 (A): CA 51.720 51.720 53.407 -1.687 RESID 128 (A): CB 22.386 22.386 19.345 3.041 RESID 128 (A): H 7.222 7.222 7.500 -0.278 RESID 129 (D): N 117.996 117.996 119.151 -1.155 RESID 129 (D): HA 4.497 4.497 4.869 -0.372 RESID 129 (D): CA 54.336 54.336 54.006 0.330 RESID 129 (D): CB 40.682 40.682 39.774 0.908 RESID 129 (D): H 7.947 7.947 8.041 -0.094 RESID 130 (I): N 128.199 128.199 124.068 4.131 RESID 130 (I): HA 3.908 3.908 3.869 0.039 RESID 130 (I): CA 63.433 63.433 63.427 0.006 RESID 130 (I): CB 38.738 38.738 38.554 0.184 RESID 130 (I): H 8.399 8.399 7.599 0.800 RESID 131 (D): N 116.628 116.628 117.684 -1.056 RESID 131 (D): HA 4.513 4.513 4.494 0.019 RESID 131 (D): CA 53.828 53.828 53.849 -0.021 RESID 131 (D): CB 39.989 39.989 40.337 -0.349 RESID 131 (D): H 8.258 8.258 8.373 -0.115 RESID 132 (G): N 108.616 108.616 109.088 -0.472 RESID 132 (G): CA 47.527 47.527 45.868 1.659 RESID 132 (G): H 7.559 7.559 7.709 -0.150 RESID 133 (D): N 120.901 120.901 118.785 2.116 RESID 133 (D): HA 4.478 4.478 4.542 -0.064 RESID 133 (D): CA 53.653 53.653 53.858 -0.206 RESID 133 (D): CB 40.271 40.271 41.757 -1.486 RESID 133 (D): H 8.340 8.340 8.758 -0.418 RESID 134 (G): N 112.918 112.918 108.964 3.954 RESID 134 (G): CA 45.868 45.868 44.975 0.893 RESID 134 (G): H 10.366 10.366 8.852 1.514 RESID 135 (Q): N 115.297 115.297 117.731 -2.434 RESID 135 (Q): HA 4.917 4.917 4.648 0.269 RESID 135 (Q): CA 53.227 53.227 54.979 -1.752 RESID 135 (Q): CB 32.342 32.342 33.380 -1.038 RESID 135 (Q): H 8.012 8.012 8.591 -0.579 RESID 136 (V): N 125.463 125.463 121.427 4.036 RESID 136 (V): HA 5.218 5.218 5.098 0.120 RESID 136 (V): CA 61.663 61.663 60.239 1.424 RESID 136 (V): CB 33.758 33.758 32.466 1.292 RESID 136 (V): H 9.133 9.133 8.737 0.396 RESID 137 (N): N 129.402 129.402 126.289 3.113 RESID 137 (N): HA 5.299 5.299 4.490 0.809 RESID 137 (N): CA 51.026 51.026 50.745 0.281 RESID 137 (N): CB 38.285 38.285 39.849 -1.564 RESID 137 (N): H 9.634 9.634 8.349 1.285 RESID 138 (Y): N 118.585 118.585 121.818 -3.233 RESID 138 (Y): HA 3.342 3.342 3.086 0.256 RESID 138 (Y): CA 62.517 62.517 62.020 0.497 RESID 138 (Y): CB 37.696 37.696 38.100 -0.404 RESID 138 (Y): H 8.400 8.400 8.269 0.131 RESID 139 (E): N 118.692 118.692 118.943 -0.251 RESID 139 (E): HA 3.618 3.618 3.634 -0.016 RESID 139 (E): CA 60.314 60.314 59.871 0.443 RESID 139 (E): CB 29.000 29.000 28.993 0.007 RESID 139 (E): H 8.095 8.095 8.611 -0.516 RESID 140 (E): N 119.980 119.980 119.494 0.486 RESID 140 (E): HA 3.905 3.905 3.979 -0.074 RESID 140 (E): CA 58.532 58.532 59.003 -0.471 RESID 140 (E): CB 29.707 29.707 29.619 0.088 RESID 140 (E): H 8.759 8.759 8.481 0.278 RESID 141 (F): N 123.408 123.408 121.419 1.989 RESID 141 (F): HA 3.731 3.731 4.094 -0.363 RESID 141 (F): CA 61.983 61.983 61.857 0.126 RESID 141 (F): CB 40.173 40.173 39.157 1.016 RESID 141 (F): H 8.639 8.639 8.705 -0.066 RESID 142 (V): N 119.839 119.839 118.402 1.437 RESID 142 (V): HA 3.044 3.044 3.392 -0.348 RESID 142 (V): CA 67.118 67.118 65.945 1.173 RESID 142 (V): CB 31.515 31.515 30.538 0.977 RESID 142 (V): H 8.781 8.781 8.353 0.428 RESID 143 (Q): N 118.240 118.240 119.275 -1.035 RESID 143 (Q): HA 3.802 3.802 3.923 -0.121 RESID 143 (Q): CA 58.817 58.817 58.662 0.155 RESID 143 (Q): CB 28.175 28.175 28.567 -0.392 RESID 143 (Q): H 7.491 7.491 7.553 -0.062 RESID 144 (M): N 116.028 116.028 118.749 -2.721 RESID 144 (M): HA 4.145 4.145 4.136 0.009 RESID 144 (M): CA 55.939 55.939 57.362 -1.423 RESID 144 (M): CB 31.345 31.345 32.375 -1.030 RESID 144 (M): H 7.176 7.176 8.269 -1.093 RESID 145 (M): N 116.272 116.272 114.577 1.695 RESID 145 (M): HA 4.301 4.301 4.281 0.020 RESID 145 (M): CA 55.416 55.416 56.419 -1.002 RESID 145 (M): CB 32.831 32.831 32.564 0.267 RESID 145 (M): H 7.831 7.831 7.794 0.037 RESID 146 (T): N 110.389 110.389 115.257 -4.868 RESID 146 (T): HA 4.308 4.308 4.284 0.024 RESID 146 (T): CA 61.942 61.942 63.399 -1.457 RESID 146 (T): CB 70.244 70.244 69.330 0.914 RESID 146 (T): H 7.474 7.474 7.352 0.122 RESID 147 (A): N 126.864 126.864 125.255 1.609 RESID 147 (A): HA 4.208 4.208 4.084 0.124 RESID 147 (A): CA 52.998 52.998 53.014 -0.015 RESID 147 (A): CB 19.116 19.116 19.547 -0.431 RESID 147 (A): H 7.622 7.622 7.937 -0.315 N HA C CA CB H RESID 3 (Q): -0.470 -0.222 ----- 0.078 0.247 0.296 RESID 4 (L): -3.604 -0.143 ----- 0.158 0.306 -0.309 RESID 5 (T): -2.383 -0.109 ----- 0.080 0.712 0.474 RESID 6 (E): -0.770 -0.076 ----- 0.233 -0.287 0.232 RESID 7 (E): 1.855 0.059 ----- 0.596 -0.179 0.042 RESID 8 (Q): 1.361 -0.239 ----- 0.296 0.482 0.087 RESID 9 (I): -1.130 -0.345 ----- 1.454 -0.098 -0.372 RESID 10 (A): -1.938 0.159 ----- -0.274 -0.215 -0.351 RESID 11 (E): 1.878 0.184 ----- 0.286 0.143 -0.108 RESID 12 (F): 2.034 0.532 ----- -1.135 -0.922 1.379 RESID 13 (K): 2.243 -0.107 ----- -0.714 -0.460 0.513 RESID 14 (E): 2.460 -0.001 ----- 0.172 -0.201 -0.227 RESID 15 (A): 0.127 0.066 ----- 0.169 -0.386 0.334 RESID 16 (F): -0.647 -0.658 ----- 0.462 0.534 0.324 RESID 17 (S): 0.167 -0.102 ----- 0.429 -0.214 -0.012 RESID 18 (L): 0.538 -0.111 ----- 0.441 -0.424 -0.248 RESID 19 (F): -0.312 -0.174 ----- -0.061 2.372 -0.194 RESID 20 (D): -1.922 0.128 ----- -1.397 -0.958 0.185 RESID 21 (K): -1.250 -0.022 ----- -0.294 -0.045 -0.417 RESID 22 (D): -0.953 0.026 ----- -0.899 -0.668 0.039 RESID 23 (G): 0.406 ----- ----- 0.957 ----- -0.067 RESID 24 (D): 0.947 -0.118 ----- 1.589 -0.479 0.154 RESID 25 (G): 4.621 ----- ----- -0.892 ----- 1.532 RESID 26 (T): 2.745 0.030 ----- -0.352 0.627 0.076 RESID 27 (I): 4.615 -0.131 ----- 1.164 -1.164 1.053 RESID 28 (T): -0.526 -0.073 ----- -0.271 0.756 -0.406 RESID 29 (T): 0.296 -0.238 ----- 0.377 -0.998 0.453 RESID 30 (K): -1.145 -0.042 ----- 0.714 0.168 -0.054 RESID 31 (E): 1.604 -0.017 ----- 0.033 -0.191 0.111 RESID 32 (L): 0.113 -0.061 ----- 0.904 0.031 0.028 RESID 33 (G): 1.470 ----- ----- 0.680 ----- 0.904 RESID 34 (T): 0.031 0.004 ----- -0.087 0.002 0.454 RESID 35 (V): 0.893 -0.074 ----- 0.357 0.301 -0.105 RESID 36 (M): 0.411 -0.210 ----- 1.689 0.145 0.624 RESID 37 (R): -0.305 0.751 ----- -0.304 -0.426 0.586 RESID 38 (S): 4.285 0.122 ----- 0.695 -0.365 0.131 RESID 39 (L): 1.182 -0.054 ----- -0.315 -0.647 -0.115 RESID 40 (G): 0.357 ----- ----- 0.781 ----- 0.071 RESID 41 (Q): -3.680 0.140 ----- -0.487 1.496 0.078 RESID 42 (N): -8.135 0.206 ----- 0.903 0.162 0.412 RESID 43 (P): ----- 0.208 ----- -0.445 -0.253 ----- RESID 44 (T): 0.426 0.037 ----- -0.003 0.406 0.507 RESID 45 (E): -0.976 0.088 ----- -0.412 ----- -0.147 RESID 46 (A): -0.441 -0.095 ----- 0.420 -0.044 0.103 RESID 47 (E): -1.036 0.038 ----- -0.047 0.365 0.147 RESID 48 (L): 0.940 0.043 ----- -0.254 0.516 -0.332 RESID 49 (Q): 0.097 -0.200 ----- 0.273 0.290 0.575 RESID 50 (D): -1.795 0.105 ----- -0.214 -0.281 -0.021 RESID 51 (M): 1.345 -0.165 ----- 0.513 0.313 0.211 RESID 52 (I): -1.147 -0.046 ----- -0.499 -0.651 0.295 RESID 53 (N): 2.550 -0.146 ----- 0.821 -0.581 0.372 RESID 54 (E): -3.892 -0.157 ----- 0.953 1.251 -0.275 RESID 55 (V): 0.917 -0.027 ----- -0.030 1.063 -0.144 RESID 56 (D): -0.565 -0.415 ----- -0.064 0.067 0.139 RESID 57 (A): 1.140 0.038 ----- 0.633 -0.214 0.080 RESID 58 (D): -2.319 0.021 ----- -0.768 -1.132 -0.370 RESID 59 (G): -0.931 ----- ----- 1.221 ----- -0.400 RESID 60 (N): -0.324 -0.107 ----- 0.297 -2.264 -0.335 RESID 61 (G): 3.348 ----- ----- 0.229 ----- 1.394 RESID 62 (T): -1.662 0.124 ----- -0.969 0.036 -0.638 RESID 63 (I): 0.583 0.485 ----- -1.362 0.563 -0.028 RESID 64 (D): 0.159 0.442 ----- -2.058 0.469 0.855 RESID 65 (F): -2.136 0.742 ----- 1.518 -0.470 0.713 RESID 66 (P): ----- 0.255 ----- 1.936 0.121 ----- RESID 67 (E): -0.387 0.013 ----- -0.775 0.902 0.112 RESID 68 (F): 4.463 -0.525 ----- 0.591 1.199 1.023 RESID 69 (L): -0.275 -0.455 ----- 0.332 -0.132 1.604 RESID 70 (T): 1.360 -0.021 ----- 0.507 -0.137 -0.311 RESID 71 (M): -0.946 -0.154 ----- -0.992 -1.465 -0.144 RESID 72 (M): -0.786 0.080 ----- -3.133 -2.764 0.260 RESID 73 (A): 0.180 0.063 ----- -1.282 0.898 0.572 RESID 74 (R): -1.024 0.169 ----- -0.801 1.143 -0.783 RESID 76 (M): ----- 0.249 ----- -1.225 0.739 ----- RESID 77 (K): 2.757 0.124 ----- -0.230 0.037 0.601 RESID 78 (D): 3.839 0.090 ----- -0.775 0.341 -0.118 RESID 79 (T): -2.802 -0.110 ----- 0.266 -0.163 0.060 RESID 80 (D): -0.294 0.278 ----- -1.232 0.481 0.199 RESID 81 (S): 1.780 0.287 ----- -2.077 0.678 -0.148 RESID 82 (E): 1.999 -0.124 ----- 0.354 -0.674 0.966 RESID 83 (E): -2.193 0.066 ----- 0.390 0.360 0.315 RESID 84 (E): -0.064 0.004 ----- 0.362 0.103 -0.352 RESID 85 (I): 2.409 -0.056 ----- 0.660 -0.547 0.089 RESID 86 (R): 1.259 0.012 ----- -0.187 -0.274 0.640 RESID 87 (E): -0.738 0.146 ----- -0.388 0.219 -0.465 RESID 88 (A): 0.075 0.335 ----- 0.118 -0.402 0.278 RESID 89 (F): -1.602 -0.487 ----- 1.281 0.675 0.534 RESID 90 (R): -3.231 0.118 ----- -0.298 0.283 -0.002 RESID 91 (V): 0.284 -0.115 ----- 0.253 0.145 -0.456 RESID 92 (F): 2.948 -0.018 ----- 1.202 1.282 0.305 RESID 93 (D): -2.131 0.240 ----- -2.110 -1.544 0.350 RESID 94 (K): 1.582 -0.120 ----- 1.308 0.313 -0.588 RESID 95 (D): -0.821 0.065 ----- -0.521 -0.737 0.292 RESID 96 (G): 1.257 ----- ----- 1.052 ----- 0.092 RESID 97 (N): 0.346 0.022 ----- -0.165 -0.767 -0.148 RESID 98 (G): 5.579 ----- ----- -0.329 ----- 2.095 RESID 99 (Y): -2.303 0.045 ----- -1.522 1.198 -0.775 RESID 100 (I): 2.280 0.093 ----- 0.693 -1.326 1.021 RESID 101 (S): 2.212 -0.101 ----- -0.263 0.126 0.828 RESID 102 (A): -0.210 -0.217 ----- 0.653 -0.535 0.303 RESID 103 (A): -1.767 -0.101 ----- 0.705 -0.249 0.130 RESID 104 (E): 0.601 -0.043 ----- 0.478 -0.600 0.280 RESID 105 (L): 1.218 0.112 ----- 0.150 0.235 0.344 RESID 106 (R): 0.680 -0.113 ----- 0.183 0.338 1.011 RESID 107 (H): 1.303 -0.017 ----- 0.382 1.033 0.118 RESID 108 (V): 0.103 -0.257 ----- 0.580 -0.115 0.058 RESID 109 (M): -2.067 0.190 ----- -0.761 ----- 0.366 RESID 110 (T): 2.320 0.156 ----- 0.575 0.178 0.513 RESID 111 (N): 3.988 -0.136 ----- 0.753 -0.261 0.175 RESID 112 (L): 0.116 -0.006 ----- -0.952 0.115 0.078 RESID 113 (G): 1.096 ----- ----- 0.894 ----- 0.357 RESID 114 (E): -1.092 -0.140 ----- -0.432 -0.831 0.100 RESID 115 (K): 1.381 0.062 ----- -1.398 -0.371 0.025 RESID 116 (L): 0.340 0.119 ----- 0.920 -1.159 -0.198 RESID 117 (T): 3.789 -0.131 ----- 0.771 -0.579 1.042 RESID 118 (D): -0.121 -0.065 ----- -0.575 -0.988 0.109 RESID 119 (E): 0.180 0.056 ----- 0.994 -0.382 0.195 RESID 120 (E): 0.747 -0.112 ----- 0.176 1.266 0.293 RESID 121 (V): 0.858 -0.166 ----- 1.163 0.461 -0.173 RESID 122 (D): 0.263 0.140 ----- -0.391 -0.269 0.228 RESID 123 (E): 0.578 -0.024 ----- 0.525 -0.076 0.161 RESID 124 (M): 1.113 0.068 ----- 0.858 0.461 0.176 RESID 125 (I): 0.197 -0.026 ----- 0.258 -0.209 0.142 RESID 126 (R): 0.106 0.039 ----- 1.105 0.336 -0.018 RESID 127 (E): -2.093 -0.161 ----- 0.031 0.059 0.185 RESID 128 (A): -1.707 0.299 ----- -1.687 3.041 -0.278 RESID 129 (D): -1.155 -0.372 ----- 0.330 0.908 -0.094 RESID 130 (I): 4.131 0.039 ----- 0.006 0.184 0.800 RESID 131 (D): -1.056 0.019 ----- -0.021 -0.349 -0.115 RESID 132 (G): -0.472 ----- ----- 1.659 ----- -0.150 RESID 133 (D): 2.116 -0.064 ----- -0.206 -1.486 -0.418 RESID 134 (G): 3.954 ----- ----- 0.893 ----- 1.514 RESID 135 (Q): -2.434 0.269 ----- -1.752 -1.038 -0.579 RESID 136 (V): 4.036 0.120 ----- 1.424 1.292 0.396 RESID 137 (N): 3.113 0.809 ----- 0.281 -1.564 1.285 RESID 138 (Y): -3.233 0.256 ----- 0.497 -0.404 0.131 RESID 139 (E): -0.251 -0.016 ----- 0.443 0.007 -0.516 RESID 140 (E): 0.486 -0.074 ----- -0.471 0.088 0.278 RESID 141 (F): 1.989 -0.363 ----- 0.126 1.016 -0.066 RESID 142 (V): 1.437 -0.348 ----- 1.173 0.977 0.428 RESID 143 (Q): -1.035 -0.121 ----- 0.155 -0.392 -0.062 RESID 144 (M): -2.721 0.009 ----- -1.423 -1.030 -1.093 RESID 145 (M): 1.695 0.020 ----- -1.002 0.267 0.037 RESID 146 (T): -4.868 0.024 ----- -1.457 0.914 0.122 RESID 147 (A): 1.609 0.124 ----- -0.015 -0.431 -0.315 DATA CS_STAT_INFO N RMS: 2.086 ppm Count: 141 Average Difference: -0.270 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 156 Average Difference: -0.028 +/- 0.234 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: 0.870 ppm Count: 145 Average Difference: -0.055 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 132 Average Difference: 0.008 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 141 Average Difference: -0.181 +/- 0.503 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.727 -0.087 RESID 2 (D): CA 54.613 54.613 54.372 0.241 RESID 2 (D): CB 41.351 41.351 41.136 0.215 RESID 3 (Q): N 120.300 120.300 119.791 0.509 RESID 3 (Q): HA 4.373 4.373 4.540 -0.167 RESID 3 (Q): CA 55.498 55.498 55.507 -0.009 RESID 3 (Q): CB 29.778 29.778 30.207 -0.429 RESID 3 (Q): H 8.388 8.388 7.922 0.466 RESID 4 (L): N 123.525 123.525 124.779 -1.254 RESID 4 (L): HA 4.687 4.687 4.743 -0.056 RESID 4 (L): CA 54.359 54.359 54.921 -0.562 RESID 4 (L): CB 43.653 43.653 42.964 0.689 RESID 4 (L): H 8.299 8.299 8.335 -0.036 RESID 5 (T): N 113.299 113.299 112.656 0.643 RESID 5 (T): HA 4.476 4.476 4.493 -0.017 RESID 5 (T): CA 60.463 60.463 60.148 0.315 RESID 5 (T): CB 71.250 71.250 70.907 0.343 RESID 5 (T): H 8.651 8.651 7.724 0.927 RESID 6 (E): N 120.620 120.620 120.962 -0.342 RESID 6 (E): HA 3.975 3.975 3.995 -0.020 RESID 6 (E): CA 59.935 59.935 59.977 -0.042 RESID 6 (E): CB 29.199 29.199 29.727 -0.527 RESID 6 (E): H 9.014 9.014 8.804 0.210 RESID 7 (E): N 119.586 119.586 118.315 1.271 RESID 7 (E): HA 4.068 4.068 4.055 0.013 RESID 7 (E): CA 59.943 59.943 59.303 0.640 RESID 7 (E): CB 29.078 29.078 29.306 -0.228 RESID 7 (E): H 8.713 8.713 8.607 0.106 RESID 8 (Q): N 120.413 120.413 119.148 1.265 RESID 8 (Q): HA 3.825 3.825 4.166 -0.341 RESID 8 (Q): CA 58.775 58.775 58.472 0.303 RESID 8 (Q): CB 29.460 29.460 28.859 0.601 RESID 8 (Q): H 7.719 7.719 7.656 0.063 RESID 9 (I): N 119.362 119.362 120.613 -1.251 RESID 9 (I): HA 3.668 3.668 4.004 -0.336 RESID 9 (I): CA 66.235 66.235 64.940 1.295 RESID 9 (I): CB 37.821 37.821 37.802 0.019 RESID 9 (I): H 8.267 8.267 8.661 -0.394 RESID 10 (A): N 121.321 121.321 122.668 -1.347 RESID 10 (A): HA 4.118 4.118 3.961 0.157 RESID 10 (A): CA 55.397 55.397 55.730 -0.333 RESID 10 (A): CB 17.796 17.796 17.803 -0.007 RESID 10 (A): H 8.023 8.023 8.395 -0.372 RESID 11 (E): N 119.865 119.865 118.610 1.255 RESID 11 (E): HA 4.141 4.141 3.978 0.163 RESID 11 (E): CA 59.411 59.411 59.054 0.357 RESID 11 (E): CB 29.208 29.208 29.176 0.032 RESID 11 (E): H 7.761 7.761 7.651 0.110 RESID 12 (F): N 119.971 119.971 118.273 1.698 RESID 12 (F): HA 5.023 5.023 4.360 0.663 RESID 12 (F): CA 58.712 58.712 61.319 -2.607 RESID 12 (F): CB 37.517 37.517 38.548 -1.032 RESID 12 (F): H 8.479 8.479 7.345 1.134 RESID 13 (K): N 123.604 123.604 119.371 4.233 RESID 13 (K): HA 3.974 3.974 4.117 -0.143 RESID 13 (K): CA 59.956 59.956 60.153 -0.197 RESID 13 (K): CB 31.778 31.778 32.317 -0.539 RESID 13 (K): H 9.222 9.222 8.806 0.416 RESID 14 (E): N 120.976 120.976 118.867 2.109 RESID 14 (E): HA 4.113 4.113 4.187 -0.074 RESID 14 (E): CA 59.562 59.562 59.102 0.460 RESID 14 (E): CB 29.415 29.415 29.336 0.079 RESID 14 (E): H 7.924 7.924 7.840 0.084 RESID 15 (A): N 122.303 122.303 122.581 -0.278 RESID 15 (A): HA 4.324 4.324 4.263 0.061 RESID 15 (A): CA 55.138 55.138 55.055 0.083 RESID 15 (A): CB 18.002 18.002 18.312 -0.310 RESID 15 (A): H 7.990 7.990 7.764 0.226 RESID 16 (F): N 119.011 119.011 118.869 0.142 RESID 16 (F): HA 3.270 3.270 3.934 -0.664 RESID 16 (F): CA 61.988 61.988 61.625 0.363 RESID 16 (F): CB 39.906 39.906 39.351 0.555 RESID 16 (F): H 8.666 8.666 8.392 0.274 RESID 17 (S): N 113.988 113.988 113.220 0.768 RESID 17 (S): HA 4.086 4.086 4.192 -0.106 RESID 17 (S): CA 61.532 61.532 60.995 0.537 RESID 17 (S): CB 62.921 62.921 63.419 -0.498 RESID 17 (S): H 8.202 8.202 7.956 0.246 RESID 18 (L): N 120.913 120.913 120.993 -0.080 RESID 18 (L): HA 3.950 3.950 4.074 -0.124 RESID 18 (L): CA 57.487 57.487 56.978 0.509 RESID 18 (L): CB 41.523 41.523 42.069 -0.546 RESID 18 (L): H 7.280 7.280 7.523 -0.243 RESID 19 (F): N 113.613 113.613 113.976 -0.363 RESID 19 (F): HA 4.032 4.032 4.169 -0.137 RESID 19 (F): CA 59.406 59.406 60.052 -0.646 RESID 19 (F): CB 41.557 41.557 39.060 2.497 RESID 19 (F): H 7.070 7.070 7.564 -0.494 RESID 20 (D): N 117.393 117.393 118.962 -1.569 RESID 20 (D): HA 4.593 4.593 4.535 0.058 RESID 20 (D): CA 52.468 52.468 53.568 -1.100 RESID 20 (D): CB 39.296 39.296 39.987 -0.691 RESID 20 (D): H 7.790 7.790 7.632 0.158 RESID 21 (K): N 124.292 124.292 124.261 0.031 RESID 21 (K): HA 3.978 3.978 4.012 -0.034 RESID 21 (K): CA 58.320 58.320 58.223 0.097 RESID 21 (K): CB 32.673 32.673 32.675 -0.002 RESID 21 (K): H 7.707 7.707 8.125 -0.418 RESID 22 (D): N 114.139 114.139 115.738 -1.599 RESID 22 (D): HA 4.580 4.580 4.495 0.085 RESID 22 (D): CA 52.791 52.791 53.805 -1.014 RESID 22 (D): CB 39.565 39.565 40.378 -0.813 RESID 22 (D): H 8.025 8.025 7.871 0.154 RESID 23 (G): N 109.378 109.378 108.610 0.768 RESID 23 (G): CA 47.216 47.216 46.267 0.949 RESID 23 (G): H 7.661 7.661 7.833 -0.172 RESID 24 (D): N 121.022 121.022 119.974 1.048 RESID 24 (D): HA 4.515 4.515 4.506 0.009 RESID 24 (D): CA 53.678 53.678 53.589 0.089 RESID 24 (D): CB 40.503 40.503 41.633 -1.130 RESID 24 (D): H 8.466 8.466 8.328 0.138 RESID 25 (G): N 112.810 112.810 109.213 3.597 RESID 25 (G): CA 45.346 45.346 45.268 0.078 RESID 25 (G): H 10.507 10.507 9.323 1.184 RESID 26 (T): N 112.094 112.094 113.789 -1.695 RESID 26 (T): HA 5.431 5.431 5.438 -0.007 RESID 26 (T): CA 59.576 59.576 60.377 -0.801 RESID 26 (T): CB 72.730 72.730 71.519 1.211 RESID 26 (T): H 8.191 8.191 8.363 -0.172 RESID 27 (I): N 126.447 126.447 127.246 -0.799 RESID 27 (I): HA 4.767 4.767 4.578 0.189 RESID 27 (I): CA 61.130 61.130 60.715 0.415 RESID 27 (I): CB 39.988 39.988 38.736 1.252 RESID 27 (I): H 9.845 9.845 9.196 0.649 RESID 28 (T): N 116.315 116.315 116.793 -0.478 RESID 28 (T): HA 4.894 4.894 4.921 -0.027 RESID 28 (T): CA 59.217 59.217 59.585 -0.368 RESID 28 (T): CB 72.480 72.480 71.711 0.769 RESID 28 (T): H 8.322 8.322 8.605 -0.283 RESID 29 (T): N 112.270 112.270 112.910 -0.640 RESID 29 (T): HA 3.790 3.790 4.002 -0.212 RESID 29 (T): CA 66.207 66.207 66.263 -0.056 RESID 29 (T): CB 67.737 67.737 68.451 -0.714 RESID 29 (T): H 9.251 9.251 8.833 0.418 RESID 30 (K): N 121.127 121.127 120.530 0.597 RESID 30 (K): HA 4.118 4.118 4.106 0.012 RESID 30 (K): CA 59.257 59.257 59.160 0.097 RESID 30 (K): CB 32.533 32.533 31.821 0.712 RESID 30 (K): H 7.569 7.569 8.397 -0.828 RESID 31 (E): N 121.876 121.876 120.435 1.441 RESID 31 (E): HA 4.016 4.016 4.118 -0.102 RESID 31 (E): CA 59.457 59.457 58.740 0.717 RESID 31 (E): CB 29.551 29.551 29.688 -0.137 RESID 31 (E): H 7.715 7.715 7.609 0.106 RESID 32 (L): N 120.674 120.674 121.088 -0.414 RESID 32 (L): HA 4.194 4.194 4.233 -0.039 RESID 32 (L): CA 58.187 58.187 57.454 0.733 RESID 32 (L): CB 42.156 42.156 42.124 0.032 RESID 32 (L): H 8.592 8.592 8.399 0.193 RESID 33 (G): N 106.859 106.859 105.675 1.184 RESID 33 (G): CA 48.227 48.227 47.629 0.598 RESID 33 (G): H 8.861 8.861 8.508 0.353 RESID 34 (T): N 118.512 118.512 118.816 -0.304 RESID 34 (T): HA 3.935 3.935 3.879 0.056 RESID 34 (T): CA 66.964 66.964 66.822 0.142 RESID 34 (T): CB 68.610 68.610 68.723 -0.113 RESID 34 (T): H 7.965 7.965 7.429 0.536 RESID 35 (V): N 122.456 122.456 120.969 1.487 RESID 35 (V): HA 3.571 3.571 3.501 0.070 RESID 35 (V): CA 66.559 66.559 66.608 -0.049 RESID 35 (V): CB 31.531 31.531 31.354 0.177 RESID 35 (V): H 7.532 7.532 7.363 0.169 RESID 36 (M): N 118.015 118.015 117.853 0.162 RESID 36 (M): HA 3.899 3.899 4.063 -0.164 RESID 36 (M): CA 60.156 60.156 59.411 0.745 RESID 36 (M): CB 31.731 31.731 32.219 -0.488 RESID 36 (M): H 8.525 8.525 8.063 0.462 RESID 37 (R): N 119.604 119.604 118.820 0.784 RESID 37 (R): HA 4.781 4.781 3.976 0.805 RESID 37 (R): CA 59.256 59.256 59.489 -0.233 RESID 37 (R): CB 29.613 29.613 30.180 -0.567 RESID 37 (R): H 8.579 8.579 7.840 0.739 RESID 38 (S): N 119.543 119.543 113.864 5.679 RESID 38 (S): HA 4.396 4.396 4.319 0.077 RESID 38 (S): CA 61.758 61.758 60.691 1.067 RESID 38 (S): CB 62.691 62.691 63.042 -0.351 RESID 38 (S): H 7.939 7.939 7.668 0.271 RESID 39 (L): N 120.454 120.454 120.335 0.119 RESID 39 (L): HA 4.441 4.441 4.364 0.077 RESID 39 (L): CA 54.616 54.616 55.608 -0.992 RESID 39 (L): CB 42.130 42.130 42.559 -0.430 RESID 39 (L): H 7.394 7.394 7.543 -0.149 RESID 40 (G): N 107.378 107.378 106.463 0.915 RESID 40 (G): CA 45.615 45.615 44.596 1.019 RESID 40 (G): H 7.897 7.897 7.888 0.009 RESID 41 (Q): N 118.330 118.330 119.708 -1.378 RESID 41 (Q): HA 4.501 4.501 4.600 -0.099 RESID 41 (Q): CA 54.318 54.318 54.211 0.108 RESID 41 (Q): CB 30.494 30.494 31.895 -1.401 RESID 41 (Q): H 7.883 7.883 7.934 -0.051 RESID 42 (N): N 116.488 116.488 122.554 -6.066 RESID 42 (N): HA 5.212 5.212 5.009 0.203 RESID 42 (N): CA 51.128 51.128 49.760 1.368 RESID 42 (N): CB 39.171 39.171 38.702 0.469 RESID 42 (N): H 8.697 8.697 8.564 0.133 RESID 43 (P): HA 4.784 4.784 4.544 0.240 RESID 43 (P): CA 62.322 62.322 62.836 -0.514 RESID 43 (P): CB 32.278 32.278 32.620 -0.342 RESID 44 (T): N 112.452 112.452 114.193 -1.741 RESID 44 (T): HA 4.461 4.461 4.519 -0.058 RESID 44 (T): CA 60.411 60.411 59.869 0.542 RESID 44 (T): CB 71.068 71.068 71.878 -0.810 RESID 44 (T): H 8.678 8.678 8.200 0.478 RESID 45 (E): N 120.954 120.954 124.388 -3.434 RESID 45 (E): HA 4.010 4.010 3.909 0.101 RESID 45 (E): CA 59.883 59.883 60.156 -0.273 RESID 45 (E): H 8.803 8.803 9.081 -0.278 RESID 46 (A): N 120.643 120.643 120.014 0.629 RESID 46 (A): HA 4.117 4.117 4.241 -0.124 RESID 46 (A): CA 55.013 55.013 54.501 0.512 RESID 46 (A): CB 18.173 18.173 18.242 -0.069 RESID 46 (A): H 8.272 8.272 8.214 0.058 RESID 47 (E): N 119.059 119.059 120.222 -1.163 RESID 47 (E): HA 4.035 4.035 4.069 -0.034 RESID 47 (E): CA 59.163 59.163 59.096 0.067 RESID 47 (E): CB 29.926 29.926 29.696 0.230 RESID 47 (E): H 7.686 7.686 7.726 -0.040 RESID 48 (L): N 119.848 119.848 119.650 0.198 RESID 48 (L): HA 4.025 4.025 3.900 0.125 RESID 48 (L): CA 57.841 57.841 58.194 -0.353 RESID 48 (L): CB 42.430 42.430 41.843 0.587 RESID 48 (L): H 8.036 8.036 8.661 -0.625 RESID 49 (Q): N 118.226 118.226 117.857 0.369 RESID 49 (Q): HA 3.803 3.803 3.936 -0.133 RESID 49 (Q): CA 58.561 58.561 58.791 -0.230 RESID 49 (Q): CB 28.242 28.242 27.918 0.324 RESID 49 (Q): H 8.323 8.323 7.900 0.423 RESID 50 (D): N 119.928 119.928 119.376 0.552 RESID 50 (D): HA 4.398 4.398 4.450 -0.052 RESID 50 (D): CA 57.609 57.609 57.076 0.533 RESID 50 (D): CB 40.633 40.633 40.714 -0.081 RESID 50 (D): H 8.147 8.147 7.488 0.659 RESID 51 (M): N 117.796 117.796 119.109 -1.313 RESID 51 (M): HA 4.050 4.050 4.051 -0.001 RESID 51 (M): CA 59.555 59.555 59.845 -0.290 RESID 51 (M): CB 32.846 32.846 32.572 0.274 RESID 51 (M): H 7.814 7.814 7.678 0.136 RESID 52 (I): N 118.474 118.474 118.689 -0.215 RESID 52 (I): HA 3.599 3.599 3.645 -0.046 RESID 52 (I): CA 64.106 64.106 64.977 -0.871 RESID 52 (I): CB 37.059 37.059 37.504 -0.445 RESID 52 (I): H 7.685 7.685 7.824 -0.139 RESID 53 (N): N 118.591 118.591 117.164 1.427 RESID 53 (N): HA 4.417 4.417 4.539 -0.122 RESID 53 (N): CA 55.905 55.905 55.479 0.426 RESID 53 (N): CB 37.991 37.991 37.931 0.060 RESID 53 (N): H 8.786 8.786 7.965 0.821 RESID 54 (E): N 115.327 115.327 118.485 -3.158 RESID 54 (E): HA 4.048 4.048 4.176 -0.128 RESID 54 (E): CA 59.077 59.077 58.883 0.194 RESID 54 (E): CB 30.925 30.925 30.010 0.915 RESID 54 (E): H 7.368 7.368 8.085 -0.717 RESID 55 (V): N 111.285 111.285 109.734 1.551 RESID 55 (V): HA 4.227 4.227 4.345 -0.118 RESID 55 (V): CA 60.832 60.832 59.489 1.343 RESID 55 (V): CB 33.316 33.316 31.101 2.216 RESID 55 (V): H 7.133 7.133 7.303 -0.170 RESID 56 (D): N 121.291 121.291 122.142 -0.851 RESID 56 (D): HA 4.468 4.468 4.983 -0.515 RESID 56 (D): CA 53.700 53.700 53.262 0.438 RESID 56 (D): CB 40.583 40.583 40.108 0.475 RESID 56 (D): H 7.567 7.567 7.548 0.019 RESID 57 (A): N 131.432 131.432 129.871 1.561 RESID 57 (A): HA 4.229 4.229 4.180 0.049 RESID 57 (A): CA 54.355 54.355 53.769 0.586 RESID 57 (A): CB 19.695 19.695 19.825 -0.130 RESID 57 (A): H 8.064 8.064 8.616 -0.552 RESID 58 (D): N 114.063 114.063 115.812 -1.749 RESID 58 (D): HA 4.637 4.637 4.627 0.010 RESID 58 (D): CA 52.768 52.768 53.190 -0.422 RESID 58 (D): CB 39.848 39.848 40.470 -0.622 RESID 58 (D): H 8.211 8.211 8.132 0.079 RESID 59 (G): N 108.646 108.646 109.028 -0.382 RESID 59 (G): CA 47.200 47.200 45.965 1.235 RESID 59 (G): H 7.584 7.584 7.844 -0.260 RESID 60 (N): N 118.886 118.886 118.584 0.302 RESID 60 (N): HA 4.620 4.620 4.746 -0.126 RESID 60 (N): CA 52.677 52.677 52.373 0.303 RESID 60 (N): CB 37.579 37.579 39.797 -2.218 RESID 60 (N): H 8.162 8.162 8.732 -0.570 RESID 61 (G): N 113.458 113.458 110.677 2.781 RESID 61 (G): CA 45.639 45.639 45.676 -0.037 RESID 61 (G): H 10.568 10.568 8.806 1.762 RESID 62 (T): N 108.490 108.490 109.962 -1.472 RESID 62 (T): HA 4.800 4.800 4.716 0.084 RESID 62 (T): CA 59.327 59.327 60.272 -0.945 RESID 62 (T): CB 72.409 72.409 72.261 0.148 RESID 62 (T): H 7.643 7.643 8.245 -0.602 RESID 63 (I): N 123.350 123.350 123.458 -0.108 RESID 63 (I): HA 5.214 5.214 4.616 0.598 RESID 63 (I): CA 59.051 59.051 61.045 -1.994 RESID 63 (I): CB 39.605 39.605 38.116 1.489 RESID 63 (I): H 8.544 8.544 8.663 -0.119 RESID 64 (D): N 128.480 128.480 128.356 0.124 RESID 64 (D): HA 5.507 5.507 4.806 0.701 RESID 64 (D): CA 51.985 51.985 54.141 -2.156 RESID 64 (D): CB 42.203 42.203 42.812 -0.609 RESID 64 (D): H 8.902 8.902 8.203 0.699 RESID 65 (F): N 118.622 118.622 120.123 -1.501 RESID 65 (F): HA 3.979 3.979 3.083 0.896 RESID 65 (F): CA 63.085 63.085 61.292 1.793 RESID 65 (F): CB 35.902 35.902 36.642 -0.740 RESID 65 (F): H 8.967 8.967 8.619 0.348 RESID 66 (P): HA 3.888 3.888 3.611 0.277 RESID 66 (P): CA 66.850 66.850 64.962 1.888 RESID 66 (P): CB 30.800 30.800 30.660 0.140 RESID 67 (E): N 118.243 118.243 119.223 -0.980 RESID 67 (E): HA 3.965 3.965 3.964 0.001 RESID 67 (E): CA 59.045 59.045 59.620 -0.575 RESID 67 (E): CB 29.874 29.874 28.937 0.937 RESID 67 (E): H 8.420 8.420 8.284 0.136 RESID 68 (F): N 124.020 124.020 119.344 4.676 RESID 68 (F): HA 3.785 3.785 4.310 -0.525 RESID 68 (F): CA 61.487 61.487 60.792 0.695 RESID 68 (F): CB 40.782 40.782 39.597 1.185 RESID 68 (F): H 8.638 8.638 7.595 1.043 RESID 69 (L): N 120.062 120.062 120.354 -0.292 RESID 69 (L): HA 3.368 3.368 3.743 -0.375 RESID 69 (L): CA 57.854 57.854 57.636 0.218 RESID 69 (L): CB 41.385 41.385 41.233 0.152 RESID 69 (L): H 8.972 8.972 7.304 1.668 RESID 70 (T): N 115.488 115.488 114.265 1.223 RESID 70 (T): HA 3.697 3.697 3.753 -0.056 RESID 70 (T): CA 66.558 66.558 65.987 0.570 RESID 70 (T): CB 68.396 68.396 68.515 -0.119 RESID 70 (T): H 7.855 7.855 8.301 -0.446 RESID 71 (M): N 119.627 119.627 119.768 -0.141 RESID 71 (M): HA 3.757 3.757 3.994 -0.237 RESID 71 (M): CA 58.334 58.334 58.999 -0.665 RESID 71 (M): CB 30.736 30.736 32.087 -1.351 RESID 71 (M): H 7.155 7.155 7.335 -0.180 RESID 72 (M): N 116.046 116.046 117.113 -1.067 RESID 72 (M): HA 3.977 3.977 4.102 -0.125 RESID 72 (M): CA 55.138 55.138 58.058 -2.920 RESID 72 (M): CB 29.103 29.103 32.303 -3.200 RESID 72 (M): H 7.646 7.646 7.548 0.098 RESID 73 (A): N 120.685 120.685 122.119 -1.434 RESID 73 (A): HA 4.182 4.182 4.003 0.179 RESID 73 (A): CA 53.100 53.100 54.776 -1.677 RESID 73 (A): CB 19.292 19.292 18.063 1.229 RESID 73 (A): H 8.080 8.080 7.956 0.124 RESID 74 (R): N 118.501 118.501 118.251 0.250 RESID 74 (R): HA 4.188 4.188 3.908 0.280 RESID 74 (R): CA 56.977 56.977 59.062 -2.085 RESID 74 (R): CB 30.517 30.517 30.042 0.475 RESID 74 (R): H 7.367 7.367 7.952 -0.585 RESID 76 (M): HA 4.413 4.413 4.255 0.158 RESID 76 (M): CA 55.804 55.804 56.669 -0.865 RESID 76 (M): CB 33.291 33.291 33.075 0.216 RESID 77 (K): N 121.563 121.563 119.257 2.306 RESID 77 (K): HA 4.321 4.321 4.430 -0.109 RESID 77 (K): CA 56.418 56.418 55.803 0.615 RESID 77 (K): CB 33.251 33.251 32.555 0.696 RESID 77 (K): H 8.253 8.253 7.459 0.794 RESID 78 (D): N 121.953 121.953 123.494 -1.541 RESID 78 (D): HA 4.618 4.618 4.866 -0.248 RESID 78 (D): CA 54.855 54.855 53.137 1.718 RESID 78 (D): CB 41.116 41.116 43.090 -1.974 RESID 78 (D): H 8.362 8.362 8.452 -0.090 RESID 79 (T): N 113.276 113.276 112.338 0.938 RESID 79 (T): HA 4.305 4.305 4.540 -0.235 RESID 79 (T): CA 62.124 62.124 62.643 -0.519 RESID 79 (T): CB 69.634 69.634 69.174 0.460 RESID 79 (T): H 8.014 8.014 8.338 -0.324 RESID 80 (D): N 122.850 122.850 121.303 1.547 RESID 80 (D): HA 4.675 4.675 4.497 0.178 RESID 80 (D): CA 54.655 54.655 56.131 -1.476 RESID 80 (D): CB 41.424 41.424 41.138 0.286 RESID 80 (D): H 8.316 8.316 8.132 0.184 RESID 81 (S): N 116.864 116.864 116.177 0.687 RESID 81 (S): HA 4.429 4.429 4.132 0.297 RESID 81 (S): CA 59.337 59.337 61.572 -2.235 RESID 81 (S): CB 63.672 63.672 62.741 0.931 RESID 81 (S): H 8.391 8.391 8.443 -0.052 RESID 82 (E): N 122.561 122.561 121.310 1.251 RESID 82 (E): HA 4.073 4.073 4.041 0.032 RESID 82 (E): CA 59.179 59.179 59.468 -0.289 RESID 82 (E): CB 29.512 29.512 29.295 0.217 RESID 82 (E): H 8.479 8.479 8.687 -0.208 RESID 83 (E): N 119.348 119.348 118.669 0.679 RESID 83 (E): HA 4.044 4.044 4.080 -0.036 RESID 83 (E): CA 59.647 59.647 59.309 0.338 RESID 83 (E): CB 29.531 29.531 29.695 -0.164 RESID 83 (E): H 8.279 8.279 8.084 0.195 RESID 84 (E): N 118.810 118.810 119.594 -0.784 RESID 84 (E): HA 4.113 4.113 4.224 -0.111 RESID 84 (E): CA 59.477 59.477 58.521 0.956 RESID 84 (E): CB 29.669 29.669 29.487 0.182 RESID 84 (E): H 8.062 8.062 7.740 0.322 RESID 85 (I): N 122.019 122.019 121.727 0.292 RESID 85 (I): HA 3.918 3.918 3.908 0.010 RESID 85 (I): CA 65.327 65.327 65.977 -0.650 RESID 85 (I): CB 37.428 37.428 37.843 -0.415 RESID 85 (I): H 8.008 8.008 8.485 -0.477 RESID 86 (R): N 121.851 121.851 118.812 3.039 RESID 86 (R): HA 4.166 4.166 4.063 0.103 RESID 86 (R): CA 60.026 60.026 59.499 0.527 RESID 86 (R): CB 29.967 29.967 29.647 0.320 RESID 86 (R): H 8.446 8.446 8.140 0.306 RESID 87 (E): N 118.621 118.621 119.252 -0.631 RESID 87 (E): HA 4.110 4.110 4.134 -0.024 RESID 87 (E): CA 59.107 59.107 59.009 0.098 RESID 87 (E): CB 29.426 29.426 29.716 -0.290 RESID 87 (E): H 8.149 8.149 7.666 0.483 RESID 88 (A): N 121.741 121.741 122.617 -0.876 RESID 88 (A): HA 4.025 4.025 3.672 0.353 RESID 88 (A): CA 54.986 54.986 54.875 0.111 RESID 88 (A): CB 17.724 17.724 18.152 -0.428 RESID 88 (A): H 7.880 7.880 8.014 -0.134 RESID 89 (F): N 118.057 118.057 119.078 -1.021 RESID 89 (F): HA 3.149 3.149 3.776 -0.627 RESID 89 (F): CA 62.366 62.366 62.101 0.265 RESID 89 (F): CB 39.337 39.337 38.900 0.437 RESID 89 (F): H 8.463 8.463 8.771 -0.308 RESID 90 (R): N 115.723 115.723 118.506 -2.783 RESID 90 (R): HA 3.892 3.892 3.925 -0.033 RESID 90 (R): CA 58.888 58.888 59.124 -0.236 RESID 90 (R): CB 30.406 30.406 29.758 0.648 RESID 90 (R): H 7.775 7.775 7.824 -0.049 RESID 91 (V): N 118.161 118.161 117.874 0.287 RESID 91 (V): HA 3.524 3.524 3.584 -0.060 RESID 91 (V): CA 65.596 65.596 65.570 0.026 RESID 91 (V): CB 31.544 31.544 31.609 -0.065 RESID 91 (V): H 7.484 7.484 7.357 0.127 RESID 92 (F): N 117.398 117.398 114.743 2.655 RESID 92 (F): HA 4.278 4.278 4.246 0.032 RESID 92 (F): CA 58.681 58.681 57.562 1.119 RESID 92 (F): CB 39.854 39.854 38.344 1.510 RESID 92 (F): H 7.544 7.544 7.100 0.444 RESID 93 (D): N 117.503 117.503 119.093 -1.590 RESID 93 (D): HA 4.541 4.541 4.304 0.237 RESID 93 (D): CA 52.182 52.182 54.427 -2.245 RESID 93 (D): CB 38.427 38.427 39.996 -1.569 RESID 93 (D): H 7.963 7.963 7.732 0.231 RESID 94 (K): N 125.976 125.976 125.337 0.639 RESID 94 (K): HA 3.906 3.906 4.086 -0.180 RESID 94 (K): CA 59.062 59.062 57.814 1.248 RESID 94 (K): CB 33.033 33.033 32.705 0.328 RESID 94 (K): H 7.585 7.585 8.105 -0.520 RESID 95 (D): N 114.100 114.100 115.085 -0.985 RESID 95 (D): HA 4.554 4.554 4.501 0.053 RESID 95 (D): CA 53.066 53.066 53.661 -0.595 RESID 95 (D): CB 39.749 39.749 40.464 -0.715 RESID 95 (D): H 8.186 8.186 7.942 0.244 RESID 96 (G): N 109.383 109.383 108.226 1.157 RESID 96 (G): CA 47.148 47.148 46.133 1.015 RESID 96 (G): H 7.809 7.809 7.749 0.060 RESID 97 (N): N 119.744 119.744 119.402 0.342 RESID 97 (N): HA 4.646 4.646 4.646 -0.000 RESID 97 (N): CA 52.655 52.655 52.831 -0.176 RESID 97 (N): CB 38.189 38.189 38.973 -0.784 RESID 97 (N): H 8.336 8.336 8.556 -0.220 RESID 98 (G): N 112.937 112.937 107.431 5.506 RESID 98 (G): CA 45.032 45.032 45.502 -0.470 RESID 98 (G): H 10.653 10.653 8.668 1.985 RESID 99 (Y): N 115.956 115.956 118.202 -2.246 RESID 99 (Y): HA 5.061 5.061 5.006 0.055 RESID 99 (Y): CA 56.189 56.189 57.764 -1.575 RESID 99 (Y): CB 43.044 43.044 42.767 0.278 RESID 99 (Y): H 7.630 7.630 8.521 -0.891 RESID 100 (I): N 127.360 127.360 122.714 4.646 RESID 100 (I): HA 4.784 4.784 4.808 -0.024 RESID 100 (I): CA 61.019 61.019 59.822 1.197 RESID 100 (I): CB 38.985 38.985 40.957 -1.972 RESID 100 (I): H 10.174 10.174 9.047 1.127 RESID 101 (S): N 124.117 124.117 123.026 1.091 RESID 101 (S): HA 4.885 4.885 4.913 -0.028 RESID 101 (S): CA 55.722 55.722 56.243 -0.521 RESID 101 (S): CB 66.631 66.631 66.177 0.454 RESID 101 (S): H 8.977 8.977 8.105 0.872 RESID 102 (A): N 123.057 123.057 123.131 -0.074 RESID 102 (A): HA 3.924 3.924 4.207 -0.283 RESID 102 (A): CA 55.954 55.954 55.087 0.867 RESID 102 (A): CB 17.891 17.891 18.506 -0.615 RESID 102 (A): H 9.261 9.261 8.911 0.350 RESID 103 (A): N 118.685 118.685 120.786 -2.101 RESID 103 (A): HA 4.024 4.024 4.066 -0.042 RESID 103 (A): CA 55.219 55.219 54.472 0.747 RESID 103 (A): CB 18.315 18.315 18.452 -0.137 RESID 103 (A): H 8.271 8.271 7.998 0.273 RESID 104 (E): N 119.737 119.737 119.193 0.544 RESID 104 (E): HA 4.037 4.037 4.057 -0.020 RESID 104 (E): CA 59.250 59.250 58.960 0.290 RESID 104 (E): CB 29.216 29.216 29.760 -0.544 RESID 104 (E): H 7.857 7.857 7.577 0.280 RESID 105 (L): N 122.037 122.037 120.846 1.191 RESID 105 (L): HA 4.036 4.036 3.904 0.132 RESID 105 (L): CA 58.052 58.052 57.883 0.169 RESID 105 (L): CB 42.114 42.114 41.849 0.265 RESID 105 (L): H 8.685 8.685 7.938 0.747 RESID 106 (R): N 118.484 118.484 118.153 0.331 RESID 106 (R): HA 3.708 3.708 3.789 -0.081 RESID 106 (R): CA 60.030 60.030 60.383 -0.353 RESID 106 (R): CB 30.317 30.317 30.016 0.301 RESID 106 (R): H 8.682 8.682 7.653 1.029 RESID 107 (H): N 118.917 118.917 116.899 2.018 RESID 107 (H): HA 4.296 4.296 4.370 -0.074 RESID 107 (H): CA 59.842 59.842 59.380 0.462 RESID 107 (H): CB 30.576 30.576 29.390 1.186 RESID 107 (H): H 7.803 7.803 7.859 -0.056 RESID 108 (V): N 119.662 119.662 119.865 -0.203 RESID 108 (V): HA 3.458 3.458 3.751 -0.293 RESID 108 (V): CA 66.452 66.452 66.148 0.304 RESID 108 (V): CB 31.593 31.593 31.391 0.202 RESID 108 (V): H 7.887 7.887 7.644 0.243 RESID 109 (M): N 115.981 115.981 117.907 -1.926 RESID 109 (M): HA 4.296 4.296 4.178 0.118 RESID 109 (M): CA 57.062 57.062 57.674 -0.612 RESID 109 (M): H 8.128 8.128 7.919 0.209 RESID 110 (T): N 116.866 116.866 113.169 3.697 RESID 110 (T): HA 4.080 4.080 3.892 0.188 RESID 110 (T): CA 66.402 66.402 65.480 0.922 RESID 110 (T): CB 68.574 68.574 68.288 0.286 RESID 110 (T): H 8.302 8.302 8.728 -0.426 RESID 111 (N): N 122.811 122.811 119.803 3.008 RESID 111 (N): HA 4.445 4.445 4.488 -0.043 RESID 111 (N): CA 55.811 55.811 55.353 0.458 RESID 111 (N): CB 37.975 37.975 38.295 -0.320 RESID 111 (N): H 7.849 7.849 7.652 0.197 RESID 112 (L): N 118.869 118.869 117.876 0.993 RESID 112 (L): HA 4.345 4.345 4.303 0.042 RESID 112 (L): CA 55.091 55.091 55.671 -0.580 RESID 112 (L): CB 42.080 42.080 42.482 -0.402 RESID 112 (L): H 7.666 7.666 7.782 -0.116 RESID 113 (G): N 107.124 107.124 106.276 0.848 RESID 113 (G): CA 45.416 45.416 44.350 1.066 RESID 113 (G): H 7.818 7.818 7.614 0.204 RESID 114 (E): N 120.113 120.113 120.655 -0.542 RESID 114 (E): HA 4.427 4.427 4.443 -0.016 RESID 114 (E): CA 54.596 54.596 54.979 -0.383 RESID 114 (E): CB 30.710 30.710 31.182 -0.472 RESID 114 (E): H 7.895 7.895 7.806 0.089 RESID 115 (K): N 124.920 124.920 126.608 -1.688 RESID 115 (K): HA 4.380 4.380 4.194 0.186 RESID 115 (K): CA 55.393 55.393 57.134 -1.741 RESID 115 (K): CB 32.045 32.045 32.422 -0.377 RESID 115 (K): H 8.583 8.583 8.564 0.019 RESID 116 (L): N 124.979 124.979 125.385 -0.406 RESID 116 (L): HA 4.767 4.767 4.630 0.137 RESID 116 (L): CA 54.081 54.081 53.420 0.661 RESID 116 (L): CB 44.532 44.532 46.222 -1.690 RESID 116 (L): H 8.082 8.082 7.877 0.205 RESID 117 (T): N 114.448 114.448 110.861 3.587 RESID 117 (T): HA 4.452 4.452 4.613 -0.161 RESID 117 (T): CA 60.690 60.690 59.891 0.799 RESID 117 (T): CB 71.051 71.051 71.424 -0.373 RESID 117 (T): H 9.172 9.172 8.081 1.091 RESID 118 (D): N 121.175 121.175 121.094 0.081 RESID 118 (D): HA 4.213 4.213 4.267 -0.054 RESID 118 (D): CA 57.992 57.992 58.209 -0.217 RESID 118 (D): CB 39.670 39.670 40.647 -0.977 RESID 118 (D): H 8.889 8.889 8.760 0.129 RESID 119 (E): N 119.386 119.386 118.327 1.059 RESID 119 (E): HA 4.088 4.088 4.050 0.038 RESID 119 (E): CA 60.013 60.013 59.066 0.947 RESID 119 (E): CB 29.172 29.172 29.508 -0.336 RESID 119 (E): H 8.665 8.665 8.485 0.180 RESID 120 (E): N 120.564 120.564 119.429 1.135 RESID 120 (E): HA 3.982 3.982 4.119 -0.137 RESID 120 (E): CA 59.252 59.252 58.953 0.299 RESID 120 (E): CB 30.760 30.760 29.489 1.271 RESID 120 (E): H 7.715 7.715 7.485 0.230 RESID 121 (V): N 120.955 120.955 119.339 1.616 RESID 121 (V): HA 3.456 3.456 3.660 -0.204 RESID 121 (V): CA 66.881 66.881 66.558 0.323 RESID 121 (V): CB 31.330 31.330 31.345 -0.015 RESID 121 (V): H 8.050 8.050 7.729 0.321 RESID 122 (D): N 120.016 120.016 120.277 -0.261 RESID 122 (D): HA 4.363 4.363 4.243 0.120 RESID 122 (D): CA 57.714 57.714 58.151 -0.437 RESID 122 (D): CB 40.453 40.453 40.596 -0.143 RESID 122 (D): H 7.980 7.980 7.701 0.279 RESID 123 (E): N 119.913 119.913 118.282 1.631 RESID 123 (E): HA 4.045 4.045 4.039 0.006 RESID 123 (E): CA 59.305 59.305 59.201 0.104 RESID 123 (E): CB 29.279 29.279 29.466 -0.187 RESID 123 (E): H 8.033 8.033 8.403 -0.370 RESID 124 (M): N 119.642 119.642 118.035 1.607 RESID 124 (M): HA 4.175 4.175 4.155 0.020 RESID 124 (M): CA 60.420 60.420 59.143 1.277 RESID 124 (M): CB 33.408 33.408 33.104 0.304 RESID 124 (M): H 7.930 7.930 7.753 0.177 RESID 125 (I): N 119.663 119.663 119.335 0.328 RESID 125 (I): HA 3.709 3.709 3.693 0.016 RESID 125 (I): CA 64.339 64.339 64.098 0.241 RESID 125 (I): CB 36.335 36.335 36.529 -0.194 RESID 125 (I): H 8.147 8.147 8.074 0.073 RESID 126 (R): N 118.998 118.998 119.078 -0.080 RESID 126 (R): HA 4.072 4.072 3.953 0.119 RESID 126 (R): CA 59.828 59.828 59.462 0.366 RESID 126 (R): CB 30.331 30.331 30.199 0.132 RESID 126 (R): H 8.431 8.431 8.365 0.066 RESID 127 (E): N 116.058 116.058 118.294 -2.236 RESID 127 (E): HA 3.984 3.984 4.137 -0.153 RESID 127 (E): CA 58.805 58.805 58.662 0.143 RESID 127 (E): CB 29.806 29.806 29.986 -0.180 RESID 127 (E): H 7.899 7.899 7.699 0.200 RESID 128 (A): N 117.702 117.702 119.753 -2.051 RESID 128 (A): HA 4.453 4.453 4.105 0.348 RESID 128 (A): CA 51.720 51.720 53.462 -1.742 RESID 128 (A): CB 22.386 22.386 19.341 3.045 RESID 128 (A): H 7.222 7.222 7.505 -0.283 RESID 129 (D): N 117.996 117.996 119.262 -1.266 RESID 129 (D): HA 4.497 4.497 4.877 -0.380 RESID 129 (D): CA 54.336 54.336 53.961 0.375 RESID 129 (D): CB 40.682 40.682 39.646 1.036 RESID 129 (D): H 7.947 7.947 8.048 -0.101 RESID 130 (I): N 128.199 128.199 124.491 3.708 RESID 130 (I): HA 3.908 3.908 3.846 0.062 RESID 130 (I): CA 63.433 63.433 63.759 -0.326 RESID 130 (I): CB 38.738 38.738 38.589 0.149 RESID 130 (I): H 8.399 8.399 8.132 0.267 RESID 131 (D): N 116.628 116.628 117.689 -1.061 RESID 131 (D): HA 4.513 4.513 4.493 0.020 RESID 131 (D): CA 53.828 53.828 53.839 -0.011 RESID 131 (D): CB 39.989 39.989 40.361 -0.372 RESID 131 (D): H 8.258 8.258 8.565 -0.307 RESID 132 (G): N 108.616 108.616 108.511 0.105 RESID 132 (G): CA 47.527 47.527 46.032 1.495 RESID 132 (G): H 7.559 7.559 7.680 -0.121 RESID 133 (D): N 120.901 120.901 119.835 1.066 RESID 133 (D): HA 4.478 4.478 4.581 -0.103 RESID 133 (D): CA 53.653 53.653 53.597 0.056 RESID 133 (D): CB 40.271 40.271 41.418 -1.147 RESID 133 (D): H 8.340 8.340 8.758 -0.418 RESID 134 (G): N 112.918 112.918 108.916 4.002 RESID 134 (G): CA 45.868 45.868 45.011 0.857 RESID 134 (G): H 10.366 10.366 8.830 1.536 RESID 135 (Q): N 115.297 115.297 117.842 -2.545 RESID 135 (Q): HA 4.917 4.917 4.652 0.265 RESID 135 (Q): CA 53.227 53.227 54.806 -1.579 RESID 135 (Q): CB 32.342 32.342 33.191 -0.848 RESID 135 (Q): H 8.012 8.012 8.620 -0.608 RESID 136 (V): N 125.463 125.463 121.822 3.641 RESID 136 (V): HA 5.218 5.218 5.026 0.192 RESID 136 (V): CA 61.663 61.663 60.246 1.417 RESID 136 (V): CB 33.758 33.758 32.121 1.637 RESID 136 (V): H 9.133 9.133 8.651 0.482 RESID 137 (N): N 129.402 129.402 126.843 2.559 RESID 137 (N): HA 5.299 5.299 4.568 0.731 RESID 137 (N): CA 51.026 51.026 51.020 0.006 RESID 137 (N): CB 38.285 38.285 39.589 -1.304 RESID 137 (N): H 9.634 9.634 8.110 1.524 RESID 138 (Y): N 118.585 118.585 122.050 -3.465 RESID 138 (Y): HA 3.342 3.342 3.578 -0.236 RESID 138 (Y): CA 62.517 62.517 63.225 -0.708 RESID 138 (Y): CB 37.696 37.696 38.245 -0.549 RESID 138 (Y): H 8.400 8.400 8.599 -0.199 RESID 139 (E): N 118.692 118.692 118.709 -0.017 RESID 139 (E): HA 3.618 3.618 3.742 -0.124 RESID 139 (E): CA 60.314 60.314 59.967 0.347 RESID 139 (E): CB 29.000 29.000 29.165 -0.165 RESID 139 (E): H 8.095 8.095 8.652 -0.557 RESID 140 (E): N 119.980 119.980 118.967 1.013 RESID 140 (E): HA 3.905 3.905 4.055 -0.150 RESID 140 (E): CA 58.532 58.532 58.740 -0.208 RESID 140 (E): CB 29.707 29.707 29.787 -0.080 RESID 140 (E): H 8.759 8.759 8.445 0.314 RESID 141 (F): N 123.408 123.408 121.604 1.804 RESID 141 (F): HA 3.731 3.731 4.140 -0.409 RESID 141 (F): CA 61.983 61.983 61.434 0.549 RESID 141 (F): CB 40.173 40.173 39.437 0.736 RESID 141 (F): H 8.639 8.639 8.467 0.172 RESID 142 (V): N 119.839 119.839 118.360 1.479 RESID 142 (V): HA 3.044 3.044 3.401 -0.357 RESID 142 (V): CA 67.118 67.118 67.098 0.020 RESID 142 (V): CB 31.515 31.515 30.771 0.744 RESID 142 (V): H 8.781 8.781 8.419 0.362 RESID 143 (Q): N 118.240 118.240 118.781 -0.541 RESID 143 (Q): HA 3.802 3.802 4.022 -0.220 RESID 143 (Q): CA 58.817 58.817 58.372 0.445 RESID 143 (Q): CB 28.175 28.175 28.608 -0.433 RESID 143 (Q): H 7.491 7.491 7.405 0.086 RESID 144 (M): N 116.028 116.028 118.509 -2.481 RESID 144 (M): HA 4.145 4.145 4.230 -0.085 RESID 144 (M): CA 55.939 55.939 56.908 -0.969 RESID 144 (M): CB 31.345 31.345 32.559 -1.214 RESID 144 (M): H 7.176 7.176 7.981 -0.805 RESID 145 (M): N 116.272 116.272 116.047 0.225 RESID 145 (M): HA 4.301 4.301 4.311 -0.010 RESID 145 (M): CA 55.416 55.416 57.412 -1.996 RESID 145 (M): CB 32.831 32.831 33.365 -0.534 RESID 145 (M): H 7.831 7.831 7.351 0.480 RESID 146 (T): N 110.389 110.389 114.801 -4.412 RESID 146 (T): HA 4.308 4.308 4.161 0.147 RESID 146 (T): CA 61.942 61.942 63.823 -1.881 RESID 146 (T): CB 70.244 70.244 69.464 0.780 RESID 146 (T): H 7.474 7.474 7.653 -0.179 RESID 147 (A): N 126.864 126.864 123.602 3.262 RESID 147 (A): HA 4.208 4.208 4.195 0.013 RESID 147 (A): CA 52.998 52.998 52.654 0.344 RESID 147 (A): CB 19.116 19.116 19.651 -0.535 RESID 147 (A): H 7.622 7.622 7.413 0.209 N HA C CA CB H RESID 3 (Q): 0.509 -0.167 ----- -0.009 -0.429 0.466 RESID 4 (L): -1.254 -0.056 ----- -0.562 0.689 -0.036 RESID 5 (T): 0.643 -0.017 ----- 0.315 0.343 0.927 RESID 6 (E): -0.342 -0.020 ----- -0.042 -0.527 0.210 RESID 7 (E): 1.271 0.013 ----- 0.640 -0.228 0.106 RESID 8 (Q): 1.265 -0.341 ----- 0.303 0.601 0.063 RESID 9 (I): -1.251 -0.336 ----- 1.295 0.019 -0.394 RESID 10 (A): -1.347 0.157 ----- -0.333 -0.007 -0.372 RESID 11 (E): 1.255 0.163 ----- 0.357 0.032 0.110 RESID 12 (F): 1.698 0.663 ----- -2.607 -1.032 1.134 RESID 13 (K): 4.233 -0.143 ----- -0.197 -0.539 0.416 RESID 14 (E): 2.109 -0.074 ----- 0.460 0.079 0.084 RESID 15 (A): -0.278 0.061 ----- 0.083 -0.310 0.226 RESID 16 (F): 0.142 -0.664 ----- 0.363 0.555 0.274 RESID 17 (S): 0.768 -0.106 ----- 0.537 -0.498 0.246 RESID 18 (L): -0.080 -0.124 ----- 0.509 -0.546 -0.243 RESID 19 (F): -0.363 -0.137 ----- -0.646 2.497 -0.494 RESID 20 (D): -1.569 0.058 ----- -1.100 -0.691 0.158 RESID 21 (K): 0.031 -0.034 ----- 0.097 -0.002 -0.418 RESID 22 (D): -1.599 0.085 ----- -1.014 -0.813 0.154 RESID 23 (G): 0.768 ----- ----- 0.949 ----- -0.172 RESID 24 (D): 1.048 0.009 ----- 0.089 -1.130 0.138 RESID 25 (G): 3.597 ----- ----- 0.078 ----- 1.184 RESID 26 (T): -1.695 -0.007 ----- -0.801 1.211 -0.172 RESID 27 (I): -0.799 0.189 ----- 0.415 1.252 0.649 RESID 28 (T): -0.478 -0.027 ----- -0.368 0.769 -0.283 RESID 29 (T): -0.640 -0.212 ----- -0.056 -0.714 0.418 RESID 30 (K): 0.597 0.012 ----- 0.097 0.712 -0.828 RESID 31 (E): 1.441 -0.102 ----- 0.717 -0.137 0.106 RESID 32 (L): -0.414 -0.039 ----- 0.733 0.032 0.193 RESID 33 (G): 1.184 ----- ----- 0.598 ----- 0.353 RESID 34 (T): -0.304 0.056 ----- 0.142 -0.113 0.536 RESID 35 (V): 1.487 0.070 ----- -0.049 0.177 0.169 RESID 36 (M): 0.162 -0.164 ----- 0.745 -0.488 0.462 RESID 37 (R): 0.784 0.805 ----- -0.233 -0.567 0.739 RESID 38 (S): 5.679 0.077 ----- 1.067 -0.351 0.271 RESID 39 (L): 0.119 0.077 ----- -0.992 -0.430 -0.149 RESID 40 (G): 0.915 ----- ----- 1.019 ----- 0.009 RESID 41 (Q): -1.378 -0.099 ----- 0.108 -1.401 -0.051 RESID 42 (N): -6.066 0.203 ----- 1.368 0.469 0.133 RESID 43 (P): ----- 0.240 ----- -0.514 -0.342 ----- RESID 44 (T): -1.741 -0.058 ----- 0.542 -0.810 0.478 RESID 45 (E): -3.434 0.101 ----- -0.273 ----- -0.278 RESID 46 (A): 0.629 -0.124 ----- 0.512 -0.069 0.058 RESID 47 (E): -1.163 -0.034 ----- 0.067 0.230 -0.040 RESID 48 (L): 0.198 0.125 ----- -0.353 0.587 -0.625 RESID 49 (Q): 0.369 -0.133 ----- -0.230 0.324 0.423 RESID 50 (D): 0.552 -0.052 ----- 0.533 -0.081 0.659 RESID 51 (M): -1.313 -0.001 ----- -0.290 0.274 0.136 RESID 52 (I): -0.215 -0.046 ----- -0.871 -0.445 -0.139 RESID 53 (N): 1.427 -0.122 ----- 0.426 0.060 0.821 RESID 54 (E): -3.158 -0.128 ----- 0.194 0.915 -0.717 RESID 55 (V): 1.551 -0.118 ----- 1.343 2.216 -0.170 RESID 56 (D): -0.851 -0.515 ----- 0.438 0.475 0.019 RESID 57 (A): 1.561 0.049 ----- 0.586 -0.130 -0.552 RESID 58 (D): -1.749 0.010 ----- -0.422 -0.622 0.079 RESID 59 (G): -0.382 ----- ----- 1.235 ----- -0.260 RESID 60 (N): 0.302 -0.126 ----- 0.303 -2.218 -0.570 RESID 61 (G): 2.781 ----- ----- -0.037 ----- 1.762 RESID 62 (T): -1.472 0.084 ----- -0.945 0.148 -0.602 RESID 63 (I): -0.108 0.598 ----- -1.994 1.489 -0.119 RESID 64 (D): 0.124 0.701 ----- -2.156 -0.609 0.699 RESID 65 (F): -1.501 0.896 ----- 1.793 -0.740 0.348 RESID 66 (P): ----- 0.277 ----- 1.888 0.140 ----- RESID 67 (E): -0.980 0.001 ----- -0.575 0.937 0.136 RESID 68 (F): 4.676 -0.525 ----- 0.695 1.185 1.043 RESID 69 (L): -0.292 -0.375 ----- 0.218 0.152 1.668 RESID 70 (T): 1.223 -0.056 ----- 0.570 -0.119 -0.446 RESID 71 (M): -0.141 -0.237 ----- -0.665 -1.351 -0.180 RESID 72 (M): -1.067 -0.125 ----- -2.920 -3.200 0.098 RESID 73 (A): -1.434 0.179 ----- -1.677 1.229 0.124 RESID 74 (R): 0.250 0.280 ----- -2.085 0.475 -0.585 RESID 76 (M): ----- 0.158 ----- -0.865 0.216 ----- RESID 77 (K): 2.306 -0.109 ----- 0.615 0.696 0.794 RESID 78 (D): -1.541 -0.248 ----- 1.718 -1.974 -0.090 RESID 79 (T): 0.938 -0.235 ----- -0.519 0.460 -0.324 RESID 80 (D): 1.547 0.178 ----- -1.476 0.286 0.184 RESID 81 (S): 0.687 0.297 ----- -2.235 0.931 -0.052 RESID 82 (E): 1.251 0.032 ----- -0.289 0.217 -0.208 RESID 83 (E): 0.679 -0.036 ----- 0.338 -0.164 0.195 RESID 84 (E): -0.784 -0.111 ----- 0.956 0.182 0.322 RESID 85 (I): 0.292 0.010 ----- -0.650 -0.415 -0.477 RESID 86 (R): 3.039 0.103 ----- 0.527 0.320 0.306 RESID 87 (E): -0.631 -0.024 ----- 0.098 -0.290 0.483 RESID 88 (A): -0.876 0.353 ----- 0.111 -0.428 -0.134 RESID 89 (F): -1.021 -0.627 ----- 0.265 0.437 -0.308 RESID 90 (R): -2.783 -0.033 ----- -0.236 0.648 -0.049 RESID 91 (V): 0.287 -0.060 ----- 0.026 -0.065 0.127 RESID 92 (F): 2.655 0.032 ----- 1.119 1.510 0.444 RESID 93 (D): -1.590 0.237 ----- -2.245 -1.569 0.231 RESID 94 (K): 0.639 -0.180 ----- 1.248 0.328 -0.520 RESID 95 (D): -0.985 0.053 ----- -0.595 -0.715 0.244 RESID 96 (G): 1.157 ----- ----- 1.015 ----- 0.060 RESID 97 (N): 0.342 -0.000 ----- -0.176 -0.784 -0.220 RESID 98 (G): 5.506 ----- ----- -0.470 ----- 1.985 RESID 99 (Y): -2.246 0.055 ----- -1.575 0.278 -0.891 RESID 100 (I): 4.646 -0.024 ----- 1.197 -1.972 1.127 RESID 101 (S): 1.091 -0.028 ----- -0.521 0.454 0.872 RESID 102 (A): -0.074 -0.283 ----- 0.867 -0.615 0.350 RESID 103 (A): -2.101 -0.042 ----- 0.747 -0.137 0.273 RESID 104 (E): 0.544 -0.020 ----- 0.290 -0.544 0.280 RESID 105 (L): 1.191 0.132 ----- 0.169 0.265 0.747 RESID 106 (R): 0.331 -0.081 ----- -0.353 0.301 1.029 RESID 107 (H): 2.018 -0.074 ----- 0.462 1.186 -0.056 RESID 108 (V): -0.203 -0.293 ----- 0.304 0.202 0.243 RESID 109 (M): -1.926 0.118 ----- -0.612 ----- 0.209 RESID 110 (T): 3.697 0.188 ----- 0.922 0.286 -0.426 RESID 111 (N): 3.008 -0.043 ----- 0.458 -0.320 0.197 RESID 112 (L): 0.993 0.042 ----- -0.580 -0.402 -0.116 RESID 113 (G): 0.848 ----- ----- 1.066 ----- 0.204 RESID 114 (E): -0.542 -0.016 ----- -0.383 -0.472 0.089 RESID 115 (K): -1.688 0.186 ----- -1.741 -0.377 0.019 RESID 116 (L): -0.406 0.137 ----- 0.661 -1.690 0.205 RESID 117 (T): 3.587 -0.161 ----- 0.799 -0.373 1.091 RESID 118 (D): 0.081 -0.054 ----- -0.217 -0.977 0.129 RESID 119 (E): 1.059 0.038 ----- 0.947 -0.336 0.180 RESID 120 (E): 1.135 -0.137 ----- 0.299 1.271 0.230 RESID 121 (V): 1.616 -0.204 ----- 0.323 -0.015 0.321 RESID 122 (D): -0.261 0.120 ----- -0.437 -0.143 0.279 RESID 123 (E): 1.631 0.006 ----- 0.104 -0.187 -0.370 RESID 124 (M): 1.607 0.020 ----- 1.277 0.304 0.177 RESID 125 (I): 0.328 0.016 ----- 0.241 -0.194 0.073 RESID 126 (R): -0.080 0.119 ----- 0.366 0.132 0.066 RESID 127 (E): -2.236 -0.153 ----- 0.143 -0.180 0.200 RESID 128 (A): -2.051 0.348 ----- -1.742 3.045 -0.283 RESID 129 (D): -1.266 -0.380 ----- 0.375 1.036 -0.101 RESID 130 (I): 3.708 0.062 ----- -0.326 0.149 0.267 RESID 131 (D): -1.061 0.020 ----- -0.011 -0.372 -0.307 RESID 132 (G): 0.105 ----- ----- 1.495 ----- -0.121 RESID 133 (D): 1.066 -0.103 ----- 0.056 -1.147 -0.418 RESID 134 (G): 4.002 ----- ----- 0.857 ----- 1.536 RESID 135 (Q): -2.545 0.265 ----- -1.579 -0.848 -0.608 RESID 136 (V): 3.641 0.192 ----- 1.417 1.637 0.482 RESID 137 (N): 2.559 0.731 ----- 0.006 -1.304 1.524 RESID 138 (Y): -3.465 -0.236 ----- -0.708 -0.549 -0.199 RESID 139 (E): -0.017 -0.124 ----- 0.347 -0.165 -0.557 RESID 140 (E): 1.013 -0.150 ----- -0.208 -0.080 0.314 RESID 141 (F): 1.804 -0.409 ----- 0.549 0.736 0.172 RESID 142 (V): 1.479 -0.357 ----- 0.020 0.744 0.362 RESID 143 (Q): -0.541 -0.220 ----- 0.445 -0.433 0.086 RESID 144 (M): -2.481 -0.085 ----- -0.969 -1.214 -0.805 RESID 145 (M): 0.225 -0.010 ----- -1.996 -0.534 0.480 RESID 146 (T): -4.412 0.147 ----- -1.881 0.780 -0.179 RESID 147 (A): 3.262 0.013 ----- 0.344 -0.535 0.209 DATA CS_STAT_INFO N RMS: 1.906 ppm Count: 141 Average Difference: -0.286 +/- 1.891 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 156 Average Difference: -0.016 +/- 0.250 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: 0.918 ppm Count: 145 Average Difference: 0.002 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 132 Average Difference: 0.035 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 141 Average Difference: -0.150 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.555 0.085 RESID 2 (D): CA 54.613 54.613 54.594 0.019 RESID 2 (D): CB 41.351 41.351 40.564 0.787 RESID 3 (Q): N 120.300 120.300 122.778 -2.478 RESID 3 (Q): HA 4.373 4.373 4.410 -0.037 RESID 3 (Q): CA 55.498 55.498 55.081 0.417 RESID 3 (Q): CB 29.778 29.778 29.192 0.587 RESID 3 (Q): H 8.388 8.388 8.271 0.117 RESID 4 (L): N 123.525 123.525 122.361 1.164 RESID 4 (L): HA 4.687 4.687 4.630 0.057 RESID 4 (L): CA 54.359 54.359 54.307 0.052 RESID 4 (L): CB 43.653 43.653 41.896 1.757 RESID 4 (L): H 8.299 8.299 7.832 0.467 RESID 5 (T): N 113.299 113.299 116.076 -2.777 RESID 5 (T): HA 4.476 4.476 4.716 -0.240 RESID 5 (T): CA 60.463 60.463 60.262 0.201 RESID 5 (T): CB 71.250 71.250 70.952 0.298 RESID 5 (T): H 8.651 8.651 8.127 0.524 RESID 6 (E): N 120.620 120.620 121.369 -0.749 RESID 6 (E): HA 3.975 3.975 3.989 -0.014 RESID 6 (E): CA 59.935 59.935 60.336 -0.401 RESID 6 (E): CB 29.199 29.199 29.472 -0.273 RESID 6 (E): H 9.014 9.014 8.949 0.065 RESID 7 (E): N 119.586 119.586 117.725 1.861 RESID 7 (E): HA 4.068 4.068 4.041 0.027 RESID 7 (E): CA 59.943 59.943 59.098 0.845 RESID 7 (E): CB 29.078 29.078 29.253 -0.175 RESID 7 (E): H 8.713 8.713 8.595 0.118 RESID 8 (Q): N 120.413 120.413 119.204 1.209 RESID 8 (Q): HA 3.825 3.825 4.019 -0.194 RESID 8 (Q): CA 58.775 58.775 58.074 0.701 RESID 8 (Q): CB 29.460 29.460 28.675 0.785 RESID 8 (Q): H 7.719 7.719 7.542 0.177 RESID 9 (I): N 119.362 119.362 120.744 -1.382 RESID 9 (I): HA 3.668 3.668 3.890 -0.222 RESID 9 (I): CA 66.235 66.235 65.103 1.132 RESID 9 (I): CB 37.821 37.821 37.899 -0.078 RESID 9 (I): H 8.267 8.267 8.694 -0.427 RESID 10 (A): N 121.321 121.321 121.749 -0.428 RESID 10 (A): HA 4.118 4.118 4.002 0.116 RESID 10 (A): CA 55.397 55.397 55.730 -0.333 RESID 10 (A): CB 17.796 17.796 17.948 -0.152 RESID 10 (A): H 8.023 8.023 8.249 -0.226 RESID 11 (E): N 119.865 119.865 118.207 1.658 RESID 11 (E): HA 4.141 4.141 4.107 0.034 RESID 11 (E): CA 59.411 59.411 58.985 0.426 RESID 11 (E): CB 29.208 29.208 29.317 -0.109 RESID 11 (E): H 7.761 7.761 7.524 0.237 RESID 12 (F): N 119.971 119.971 119.166 0.805 RESID 12 (F): HA 5.023 5.023 4.452 0.571 RESID 12 (F): CA 58.712 58.712 60.461 -1.749 RESID 12 (F): CB 37.517 37.517 38.467 -0.950 RESID 12 (F): H 8.479 8.479 7.357 1.122 RESID 13 (K): N 123.604 123.604 119.465 4.139 RESID 13 (K): HA 3.974 3.974 4.089 -0.115 RESID 13 (K): CA 59.956 59.956 60.244 -0.288 RESID 13 (K): CB 31.778 31.778 32.271 -0.493 RESID 13 (K): H 9.222 9.222 8.954 0.268 RESID 14 (E): N 120.976 120.976 118.501 2.475 RESID 14 (E): HA 4.113 4.113 4.180 -0.067 RESID 14 (E): CA 59.562 59.562 59.104 0.458 RESID 14 (E): CB 29.415 29.415 29.544 -0.129 RESID 14 (E): H 7.924 7.924 7.704 0.220 RESID 15 (A): N 122.303 122.303 122.535 -0.232 RESID 15 (A): HA 4.324 4.324 4.176 0.148 RESID 15 (A): CA 55.138 55.138 54.944 0.194 RESID 15 (A): CB 18.002 18.002 18.280 -0.278 RESID 15 (A): H 7.990 7.990 7.722 0.268 RESID 16 (F): N 119.011 119.011 118.672 0.339 RESID 16 (F): HA 3.270 3.270 3.643 -0.373 RESID 16 (F): CA 61.988 61.988 61.231 0.757 RESID 16 (F): CB 39.906 39.906 39.087 0.819 RESID 16 (F): H 8.666 8.666 7.965 0.701 RESID 17 (S): N 113.988 113.988 114.051 -0.063 RESID 17 (S): HA 4.086 4.086 4.037 0.049 RESID 17 (S): CA 61.532 61.532 61.846 -0.314 RESID 17 (S): CB 62.921 62.921 63.005 -0.083 RESID 17 (S): H 8.202 8.202 7.821 0.381 RESID 18 (L): N 120.913 120.913 119.993 0.920 RESID 18 (L): HA 3.950 3.950 3.999 -0.049 RESID 18 (L): CA 57.487 57.487 57.077 0.410 RESID 18 (L): CB 41.523 41.523 41.889 -0.366 RESID 18 (L): H 7.280 7.280 7.256 0.024 RESID 19 (F): N 113.613 113.613 113.969 -0.356 RESID 19 (F): HA 4.032 4.032 4.187 -0.155 RESID 19 (F): CA 59.406 59.406 59.724 -0.318 RESID 19 (F): CB 41.557 41.557 39.181 2.376 RESID 19 (F): H 7.070 7.070 7.236 -0.166 RESID 20 (D): N 117.393 117.393 118.659 -1.266 RESID 20 (D): HA 4.593 4.593 4.710 -0.117 RESID 20 (D): CA 52.468 52.468 53.465 -0.997 RESID 20 (D): CB 39.296 39.296 40.306 -1.010 RESID 20 (D): H 7.790 7.790 7.554 0.236 RESID 21 (K): N 124.292 124.292 125.055 -0.763 RESID 21 (K): HA 3.978 3.978 3.982 -0.004 RESID 21 (K): CA 58.320 58.320 58.435 -0.115 RESID 21 (K): CB 32.673 32.673 32.813 -0.140 RESID 21 (K): H 7.707 7.707 8.096 -0.389 RESID 22 (D): N 114.139 114.139 114.941 -0.802 RESID 22 (D): HA 4.580 4.580 4.516 0.064 RESID 22 (D): CA 52.791 52.791 53.624 -0.833 RESID 22 (D): CB 39.565 39.565 40.527 -0.962 RESID 22 (D): H 8.025 8.025 7.879 0.146 RESID 23 (G): N 109.378 109.378 108.727 0.651 RESID 23 (G): CA 47.216 47.216 46.299 0.917 RESID 23 (G): H 7.661 7.661 7.691 -0.030 RESID 24 (D): N 121.022 121.022 120.142 0.880 RESID 24 (D): HA 4.515 4.515 4.514 0.001 RESID 24 (D): CA 53.678 53.678 53.650 0.028 RESID 24 (D): CB 40.503 40.503 41.631 -1.128 RESID 24 (D): H 8.466 8.466 8.338 0.128 RESID 25 (G): N 112.810 112.810 109.793 3.017 RESID 25 (G): CA 45.346 45.346 45.225 0.121 RESID 25 (G): H 10.507 10.507 9.173 1.334 RESID 26 (T): N 112.094 112.094 111.382 0.712 RESID 26 (T): HA 5.431 5.431 5.335 0.096 RESID 26 (T): CA 59.576 59.576 60.329 -0.753 RESID 26 (T): CB 72.730 72.730 72.026 0.704 RESID 26 (T): H 8.191 8.191 8.536 -0.345 RESID 27 (I): N 126.447 126.447 126.729 -0.282 RESID 27 (I): HA 4.767 4.767 4.579 0.188 RESID 27 (I): CA 61.130 61.130 60.698 0.432 RESID 27 (I): CB 39.988 39.988 38.094 1.894 RESID 27 (I): H 9.845 9.845 8.849 0.996 RESID 28 (T): N 116.315 116.315 117.444 -1.129 RESID 28 (T): HA 4.894 4.894 4.821 0.073 RESID 28 (T): CA 59.217 59.217 59.647 -0.430 RESID 28 (T): CB 72.480 72.480 71.688 0.792 RESID 28 (T): H 8.322 8.322 7.816 0.506 RESID 29 (T): N 112.270 112.270 112.233 0.037 RESID 29 (T): HA 3.790 3.790 4.076 -0.286 RESID 29 (T): CA 66.207 66.207 65.797 0.410 RESID 29 (T): CB 67.737 67.737 68.227 -0.490 RESID 29 (T): H 9.251 9.251 8.867 0.384 RESID 30 (K): N 121.127 121.127 121.562 -0.435 RESID 30 (K): HA 4.118 4.118 4.144 -0.026 RESID 30 (K): CA 59.257 59.257 58.812 0.445 RESID 30 (K): CB 32.533 32.533 32.008 0.525 RESID 30 (K): H 7.569 7.569 7.594 -0.025 RESID 31 (E): N 121.876 121.876 119.989 1.887 RESID 31 (E): HA 4.016 4.016 4.132 -0.116 RESID 31 (E): CA 59.457 59.457 59.060 0.397 RESID 31 (E): CB 29.551 29.551 29.692 -0.141 RESID 31 (E): H 7.715 7.715 7.594 0.121 RESID 32 (L): N 120.674 120.674 120.825 -0.151 RESID 32 (L): HA 4.194 4.194 4.331 -0.137 RESID 32 (L): CA 58.187 58.187 57.505 0.682 RESID 32 (L): CB 42.156 42.156 41.570 0.586 RESID 32 (L): H 8.592 8.592 8.702 -0.110 RESID 33 (G): N 106.859 106.859 105.855 1.004 RESID 33 (G): CA 48.227 48.227 47.306 0.921 RESID 33 (G): H 8.861 8.861 8.527 0.334 RESID 34 (T): N 118.512 118.512 119.171 -0.659 RESID 34 (T): HA 3.935 3.935 4.044 -0.109 RESID 34 (T): CA 66.964 66.964 66.696 0.268 RESID 34 (T): CB 68.610 68.610 68.533 0.077 RESID 34 (T): H 7.965 7.965 7.679 0.286 RESID 35 (V): N 122.456 122.456 121.463 0.993 RESID 35 (V): HA 3.571 3.571 3.602 -0.031 RESID 35 (V): CA 66.559 66.559 66.340 0.219 RESID 35 (V): CB 31.531 31.531 31.342 0.189 RESID 35 (V): H 7.532 7.532 7.636 -0.104 RESID 36 (M): N 118.015 118.015 117.356 0.659 RESID 36 (M): HA 3.899 3.899 4.097 -0.198 RESID 36 (M): CA 60.156 60.156 59.146 1.010 RESID 36 (M): CB 31.731 31.731 32.533 -0.802 RESID 36 (M): H 8.525 8.525 7.849 0.676 RESID 37 (R): N 119.604 119.604 119.508 0.096 RESID 37 (R): HA 4.781 4.781 4.389 0.392 RESID 37 (R): CA 59.256 59.256 59.038 0.218 RESID 37 (R): CB 29.613 29.613 29.627 -0.013 RESID 37 (R): H 8.579 8.579 7.796 0.783 RESID 38 (S): N 119.543 119.543 116.210 3.333 RESID 38 (S): HA 4.396 4.396 4.287 0.109 RESID 38 (S): CA 61.758 61.758 61.000 0.758 RESID 38 (S): CB 62.691 62.691 62.918 -0.227 RESID 38 (S): H 7.939 7.939 7.861 0.078 RESID 39 (L): N 120.454 120.454 119.233 1.221 RESID 39 (L): HA 4.441 4.441 4.326 0.115 RESID 39 (L): CA 54.616 54.616 55.504 -0.888 RESID 39 (L): CB 42.130 42.130 42.538 -0.408 RESID 39 (L): H 7.394 7.394 7.660 -0.266 RESID 40 (G): N 107.378 107.378 106.702 0.676 RESID 40 (G): CA 45.615 45.615 44.626 0.989 RESID 40 (G): H 7.897 7.897 7.912 -0.015 RESID 41 (Q): N 118.330 118.330 119.934 -1.604 RESID 41 (Q): HA 4.501 4.501 4.594 -0.093 RESID 41 (Q): CA 54.318 54.318 53.752 0.566 RESID 41 (Q): CB 30.494 30.494 31.788 -1.294 RESID 41 (Q): H 7.883 7.883 8.096 -0.213 RESID 42 (N): N 116.488 116.488 124.890 -8.402 RESID 42 (N): HA 5.212 5.212 5.071 0.141 RESID 42 (N): CA 51.128 51.128 49.383 1.745 RESID 42 (N): CB 39.171 39.171 38.731 0.440 RESID 42 (N): H 8.697 8.697 8.730 -0.033 RESID 43 (P): HA 4.784 4.784 4.784 0.000 RESID 43 (P): CA 62.322 62.322 62.755 -0.433 RESID 43 (P): CB 32.278 32.278 33.380 -1.102 RESID 44 (T): N 112.452 112.452 111.451 1.001 RESID 44 (T): HA 4.461 4.461 4.616 -0.155 RESID 44 (T): CA 60.411 60.411 59.851 0.560 RESID 44 (T): CB 71.068 71.068 72.410 -1.342 RESID 44 (T): H 8.678 8.678 8.131 0.547 RESID 45 (E): N 120.954 120.954 125.405 -4.451 RESID 45 (E): HA 4.010 4.010 3.945 0.065 RESID 45 (E): CA 59.883 59.883 59.692 0.191 RESID 45 (E): H 8.803 8.803 9.095 -0.292 RESID 46 (A): N 120.643 120.643 120.295 0.348 RESID 46 (A): HA 4.117 4.117 4.233 -0.116 RESID 46 (A): CA 55.013 55.013 54.456 0.557 RESID 46 (A): CB 18.173 18.173 18.157 0.017 RESID 46 (A): H 8.272 8.272 8.247 0.025 RESID 47 (E): N 119.059 119.059 120.367 -1.308 RESID 47 (E): HA 4.035 4.035 4.044 -0.009 RESID 47 (E): CA 59.163 59.163 59.103 0.060 RESID 47 (E): CB 29.926 29.926 29.800 0.126 RESID 47 (E): H 7.686 7.686 7.688 -0.002 RESID 48 (L): N 119.848 119.848 120.091 -0.243 RESID 48 (L): HA 4.025 4.025 3.932 0.093 RESID 48 (L): CA 57.841 57.841 58.187 -0.346 RESID 48 (L): CB 42.430 42.430 41.764 0.666 RESID 48 (L): H 8.036 8.036 8.649 -0.613 RESID 49 (Q): N 118.226 118.226 118.120 0.106 RESID 49 (Q): HA 3.803 3.803 3.965 -0.162 RESID 49 (Q): CA 58.561 58.561 58.912 -0.351 RESID 49 (Q): CB 28.242 28.242 27.871 0.371 RESID 49 (Q): H 8.323 8.323 7.791 0.532 RESID 50 (D): N 119.928 119.928 120.051 -0.123 RESID 50 (D): HA 4.398 4.398 4.464 -0.066 RESID 50 (D): CA 57.609 57.609 56.827 0.782 RESID 50 (D): CB 40.633 40.633 40.641 -0.007 RESID 50 (D): H 8.147 8.147 7.473 0.674 RESID 51 (M): N 117.796 117.796 117.880 -0.084 RESID 51 (M): HA 4.050 4.050 4.210 -0.160 RESID 51 (M): CA 59.555 59.555 59.069 0.485 RESID 51 (M): CB 32.846 32.846 32.559 0.288 RESID 51 (M): H 7.814 7.814 8.169 -0.355 RESID 52 (I): N 118.474 118.474 119.397 -0.923 RESID 52 (I): HA 3.599 3.599 3.601 -0.002 RESID 52 (I): CA 64.106 64.106 64.710 -0.604 RESID 52 (I): CB 37.059 37.059 37.566 -0.507 RESID 52 (I): H 7.685 7.685 8.612 -0.927 RESID 53 (N): N 118.591 118.591 118.328 0.263 RESID 53 (N): HA 4.417 4.417 4.480 -0.063 RESID 53 (N): CA 55.905 55.905 55.843 0.062 RESID 53 (N): CB 37.991 37.991 37.867 0.124 RESID 53 (N): H 8.786 8.786 8.049 0.737 RESID 54 (E): N 115.327 115.327 117.249 -1.922 RESID 54 (E): HA 4.048 4.048 4.141 -0.093 RESID 54 (E): CA 59.077 59.077 58.741 0.336 RESID 54 (E): CB 30.925 30.925 29.766 1.159 RESID 54 (E): H 7.368 7.368 7.749 -0.381 RESID 55 (V): N 111.285 111.285 109.495 1.790 RESID 55 (V): HA 4.227 4.227 4.277 -0.050 RESID 55 (V): CA 60.832 60.832 59.667 1.165 RESID 55 (V): CB 33.316 33.316 31.333 1.983 RESID 55 (V): H 7.133 7.133 7.216 -0.083 RESID 56 (D): N 121.291 121.291 121.705 -0.414 RESID 56 (D): HA 4.468 4.468 4.804 -0.336 RESID 56 (D): CA 53.700 53.700 53.307 0.393 RESID 56 (D): CB 40.583 40.583 40.349 0.234 RESID 56 (D): H 7.567 7.567 7.539 0.028 RESID 57 (A): N 131.432 131.432 130.595 0.837 RESID 57 (A): HA 4.229 4.229 4.171 0.058 RESID 57 (A): CA 54.355 54.355 53.886 0.469 RESID 57 (A): CB 19.695 19.695 19.886 -0.191 RESID 57 (A): H 8.064 8.064 8.754 -0.690 RESID 58 (D): N 114.063 114.063 116.095 -2.032 RESID 58 (D): HA 4.637 4.637 4.593 0.044 RESID 58 (D): CA 52.768 52.768 53.324 -0.556 RESID 58 (D): CB 39.848 39.848 40.386 -0.539 RESID 58 (D): H 8.211 8.211 8.216 -0.005 RESID 59 (G): N 108.646 108.646 108.875 -0.229 RESID 59 (G): CA 47.200 47.200 45.929 1.270 RESID 59 (G): H 7.584 7.584 7.911 -0.327 RESID 60 (N): N 118.886 118.886 118.436 0.450 RESID 60 (N): HA 4.620 4.620 4.774 -0.154 RESID 60 (N): CA 52.677 52.677 52.305 0.372 RESID 60 (N): CB 37.579 37.579 39.607 -2.028 RESID 60 (N): H 8.162 8.162 8.705 -0.543 RESID 61 (G): N 113.458 113.458 109.502 3.956 RESID 61 (G): CA 45.639 45.639 45.381 0.258 RESID 61 (G): H 10.568 10.568 9.032 1.536 RESID 62 (T): N 108.490 108.490 110.617 -2.127 RESID 62 (T): HA 4.800 4.800 5.170 -0.370 RESID 62 (T): CA 59.327 59.327 59.745 -0.418 RESID 62 (T): CB 72.409 72.409 72.649 -0.240 RESID 62 (T): H 7.643 7.643 8.329 -0.686 RESID 63 (I): N 123.350 123.350 122.691 0.659 RESID 63 (I): HA 5.214 5.214 4.746 0.468 RESID 63 (I): CA 59.051 59.051 60.781 -1.730 RESID 63 (I): CB 39.605 39.605 38.252 1.353 RESID 63 (I): H 8.544 8.544 8.450 0.094 RESID 64 (D): N 128.480 128.480 127.993 0.487 RESID 64 (D): HA 5.507 5.507 5.172 0.335 RESID 64 (D): CA 51.985 51.985 54.239 -2.255 RESID 64 (D): CB 42.203 42.203 42.608 -0.406 RESID 64 (D): H 8.902 8.902 8.793 0.109 RESID 65 (F): N 118.622 118.622 120.624 -2.002 RESID 65 (F): HA 3.979 3.979 3.313 0.666 RESID 65 (F): CA 63.085 63.085 61.439 1.646 RESID 65 (F): CB 35.902 35.902 36.475 -0.573 RESID 65 (F): H 8.967 8.967 8.561 0.406 RESID 66 (P): HA 3.888 3.888 3.639 0.249 RESID 66 (P): CA 66.850 66.850 64.886 1.964 RESID 66 (P): CB 30.800 30.800 30.709 0.091 RESID 67 (E): N 118.243 118.243 119.170 -0.927 RESID 67 (E): HA 3.965 3.965 3.923 0.042 RESID 67 (E): CA 59.045 59.045 59.452 -0.407 RESID 67 (E): CB 29.874 29.874 28.957 0.917 RESID 67 (E): H 8.420 8.420 8.151 0.269 RESID 68 (F): N 124.020 124.020 119.824 4.196 RESID 68 (F): HA 3.785 3.785 4.275 -0.490 RESID 68 (F): CA 61.487 61.487 60.656 0.832 RESID 68 (F): CB 40.782 40.782 39.526 1.256 RESID 68 (F): H 8.638 8.638 7.547 1.091 RESID 69 (L): N 120.062 120.062 120.484 -0.422 RESID 69 (L): HA 3.368 3.368 3.757 -0.389 RESID 69 (L): CA 57.854 57.854 57.516 0.338 RESID 69 (L): CB 41.385 41.385 41.608 -0.223 RESID 69 (L): H 8.972 8.972 7.355 1.617 RESID 70 (T): N 115.488 115.488 114.513 0.975 RESID 70 (T): HA 3.697 3.697 3.685 0.012 RESID 70 (T): CA 66.558 66.558 66.344 0.214 RESID 70 (T): CB 68.396 68.396 68.698 -0.302 RESID 70 (T): H 7.855 7.855 8.271 -0.416 RESID 71 (M): N 119.627 119.627 120.218 -0.591 RESID 71 (M): HA 3.757 3.757 3.930 -0.173 RESID 71 (M): CA 58.334 58.334 59.083 -0.749 RESID 71 (M): CB 30.736 30.736 32.245 -1.508 RESID 71 (M): H 7.155 7.155 7.279 -0.124 RESID 72 (M): N 116.046 116.046 116.532 -0.486 RESID 72 (M): HA 3.977 3.977 4.005 -0.028 RESID 72 (M): CA 55.138 55.138 57.798 -2.660 RESID 72 (M): CB 29.103 29.103 32.013 -2.910 RESID 72 (M): H 7.646 7.646 7.307 0.339 RESID 73 (A): N 120.685 120.685 120.880 -0.195 RESID 73 (A): HA 4.182 4.182 4.114 0.068 RESID 73 (A): CA 53.100 53.100 54.233 -1.133 RESID 73 (A): CB 19.292 19.292 18.492 0.800 RESID 73 (A): H 8.080 8.080 7.726 0.354 RESID 74 (R): N 118.501 118.501 118.792 -0.291 RESID 74 (R): HA 4.188 4.188 3.957 0.231 RESID 74 (R): CA 56.977 56.977 58.987 -2.010 RESID 74 (R): CB 30.517 30.517 30.010 0.507 RESID 74 (R): H 7.367 7.367 7.930 -0.563 RESID 76 (M): HA 4.413 4.413 4.162 0.251 RESID 76 (M): CA 55.804 55.804 58.041 -2.237 RESID 76 (M): CB 33.291 33.291 33.089 0.202 RESID 77 (K): N 121.563 121.563 116.285 5.278 RESID 77 (K): HA 4.321 4.321 4.407 -0.086 RESID 77 (K): CA 56.418 56.418 55.963 0.455 RESID 77 (K): CB 33.251 33.251 34.882 -1.631 RESID 77 (K): H 8.253 8.253 7.629 0.624 RESID 78 (D): N 121.953 121.953 122.371 -0.418 RESID 78 (D): HA 4.618 4.618 4.779 -0.161 RESID 78 (D): CA 54.855 54.855 55.049 -0.194 RESID 78 (D): CB 41.116 41.116 42.785 -1.669 RESID 78 (D): H 8.362 8.362 8.596 -0.234 RESID 79 (T): N 113.276 113.276 114.370 -1.094 RESID 79 (T): HA 4.305 4.305 4.500 -0.196 RESID 79 (T): CA 62.124 62.124 61.131 0.993 RESID 79 (T): CB 69.634 69.634 70.287 -0.653 RESID 79 (T): H 8.014 8.014 8.043 -0.029 RESID 80 (D): N 122.850 122.850 121.683 1.167 RESID 80 (D): HA 4.675 4.675 4.429 0.246 RESID 80 (D): CA 54.655 54.655 55.699 -1.044 RESID 80 (D): CB 41.424 41.424 40.620 0.804 RESID 80 (D): H 8.316 8.316 8.807 -0.491 RESID 81 (S): N 116.864 116.864 114.909 1.955 RESID 81 (S): HA 4.429 4.429 4.276 0.153 RESID 81 (S): CA 59.337 59.337 60.741 -1.404 RESID 81 (S): CB 63.672 63.672 63.355 0.317 RESID 81 (S): H 8.391 8.391 8.473 -0.082 RESID 82 (E): N 122.561 122.561 121.996 0.565 RESID 82 (E): HA 4.073 4.073 3.856 0.217 RESID 82 (E): CA 59.179 59.179 59.981 -0.802 RESID 82 (E): CB 29.512 29.512 29.405 0.107 RESID 82 (E): H 8.479 8.479 8.648 -0.169 RESID 83 (E): N 119.348 119.348 118.533 0.815 RESID 83 (E): HA 4.044 4.044 3.984 0.060 RESID 83 (E): CA 59.647 59.647 60.154 -0.507 RESID 83 (E): CB 29.531 29.531 29.182 0.349 RESID 83 (E): H 8.279 8.279 8.700 -0.421 RESID 84 (E): N 118.810 118.810 118.480 0.330 RESID 84 (E): HA 4.113 4.113 4.143 -0.030 RESID 84 (E): CA 59.477 59.477 59.126 0.352 RESID 84 (E): CB 29.669 29.669 29.221 0.448 RESID 84 (E): H 8.062 8.062 7.792 0.270 RESID 85 (I): N 122.019 122.019 121.244 0.775 RESID 85 (I): HA 3.918 3.918 3.891 0.027 RESID 85 (I): CA 65.327 65.327 65.657 -0.330 RESID 85 (I): CB 37.428 37.428 37.861 -0.433 RESID 85 (I): H 8.008 8.008 7.715 0.293 RESID 86 (R): N 121.851 121.851 120.173 1.678 RESID 86 (R): HA 4.166 4.166 4.207 -0.041 RESID 86 (R): CA 60.026 60.026 60.158 -0.132 RESID 86 (R): CB 29.967 29.967 30.232 -0.265 RESID 86 (R): H 8.446 8.446 8.360 0.086 RESID 87 (E): N 118.621 118.621 118.964 -0.343 RESID 87 (E): HA 4.110 4.110 4.203 -0.093 RESID 87 (E): CA 59.107 59.107 58.695 0.412 RESID 87 (E): CB 29.426 29.426 29.180 0.246 RESID 87 (E): H 8.149 8.149 8.239 -0.090 RESID 88 (A): N 121.741 121.741 122.613 -0.872 RESID 88 (A): HA 4.025 4.025 3.934 0.091 RESID 88 (A): CA 54.986 54.986 54.547 0.439 RESID 88 (A): CB 17.724 17.724 18.467 -0.743 RESID 88 (A): H 7.880 7.880 8.094 -0.214 RESID 89 (F): N 118.057 118.057 119.865 -1.808 RESID 89 (F): HA 3.149 3.149 3.962 -0.813 RESID 89 (F): CA 62.366 62.366 60.941 1.425 RESID 89 (F): CB 39.337 39.337 39.330 0.007 RESID 89 (F): H 8.463 8.463 8.725 -0.262 RESID 90 (R): N 115.723 115.723 117.890 -2.167 RESID 90 (R): HA 3.892 3.892 3.918 -0.026 RESID 90 (R): CA 58.888 58.888 58.960 -0.072 RESID 90 (R): CB 30.406 30.406 29.553 0.853 RESID 90 (R): H 7.775 7.775 7.607 0.168 RESID 91 (V): N 118.161 118.161 118.310 -0.149 RESID 91 (V): HA 3.524 3.524 3.727 -0.203 RESID 91 (V): CA 65.596 65.596 64.912 0.684 RESID 91 (V): CB 31.544 31.544 31.515 0.029 RESID 91 (V): H 7.484 7.484 7.019 0.465 RESID 92 (F): N 117.398 117.398 114.996 2.402 RESID 92 (F): HA 4.278 4.278 4.264 0.014 RESID 92 (F): CA 58.681 58.681 57.872 0.809 RESID 92 (F): CB 39.854 39.854 38.492 1.363 RESID 92 (F): H 7.544 7.544 7.105 0.439 RESID 93 (D): N 117.503 117.503 119.341 -1.838 RESID 93 (D): HA 4.541 4.541 4.432 0.109 RESID 93 (D): CA 52.182 52.182 53.489 -1.307 RESID 93 (D): CB 38.427 38.427 39.732 -1.305 RESID 93 (D): H 7.963 7.963 7.907 0.056 RESID 94 (K): N 125.976 125.976 124.445 1.531 RESID 94 (K): HA 3.906 3.906 4.116 -0.210 RESID 94 (K): CA 59.062 59.062 57.866 1.196 RESID 94 (K): CB 33.033 33.033 32.668 0.365 RESID 94 (K): H 7.585 7.585 7.971 -0.386 RESID 95 (D): N 114.100 114.100 115.047 -0.947 RESID 95 (D): HA 4.554 4.554 4.486 0.068 RESID 95 (D): CA 53.066 53.066 53.728 -0.662 RESID 95 (D): CB 39.749 39.749 40.296 -0.547 RESID 95 (D): H 8.186 8.186 7.873 0.313 RESID 96 (G): N 109.383 109.383 108.101 1.282 RESID 96 (G): CA 47.148 47.148 46.094 1.054 RESID 96 (G): H 7.809 7.809 7.714 0.095 RESID 97 (N): N 119.744 119.744 119.258 0.486 RESID 97 (N): HA 4.646 4.646 4.654 -0.008 RESID 97 (N): CA 52.655 52.655 52.770 -0.115 RESID 97 (N): CB 38.189 38.189 38.913 -0.725 RESID 97 (N): H 8.336 8.336 8.520 -0.184 RESID 98 (G): N 112.937 112.937 107.322 5.615 RESID 98 (G): CA 45.032 45.032 45.479 -0.447 RESID 98 (G): H 10.653 10.653 8.586 2.067 RESID 99 (Y): N 115.956 115.956 117.763 -1.807 RESID 99 (Y): HA 5.061 5.061 5.194 -0.133 RESID 99 (Y): CA 56.189 56.189 57.287 -1.098 RESID 99 (Y): CB 43.044 43.044 42.701 0.343 RESID 99 (Y): H 7.630 7.630 8.448 -0.818 RESID 100 (I): N 127.360 127.360 123.657 3.703 RESID 100 (I): HA 4.784 4.784 4.797 -0.013 RESID 100 (I): CA 61.019 61.019 60.056 0.963 RESID 100 (I): CB 38.985 38.985 40.457 -1.472 RESID 100 (I): H 10.174 10.174 9.239 0.935 RESID 101 (S): N 124.117 124.117 122.430 1.687 RESID 101 (S): HA 4.885 4.885 4.953 -0.068 RESID 101 (S): CA 55.722 55.722 55.565 0.157 RESID 101 (S): CB 66.631 66.631 66.294 0.337 RESID 101 (S): H 8.977 8.977 8.094 0.883 RESID 102 (A): N 123.057 123.057 124.274 -1.217 RESID 102 (A): HA 3.924 3.924 4.014 -0.090 RESID 102 (A): CA 55.954 55.954 55.399 0.555 RESID 102 (A): CB 17.891 17.891 18.381 -0.490 RESID 102 (A): H 9.261 9.261 9.136 0.125 RESID 103 (A): N 118.685 118.685 120.476 -1.791 RESID 103 (A): HA 4.024 4.024 4.052 -0.028 RESID 103 (A): CA 55.219 55.219 54.619 0.600 RESID 103 (A): CB 18.315 18.315 18.609 -0.294 RESID 103 (A): H 8.271 8.271 7.633 0.638 RESID 104 (E): N 119.737 119.737 119.069 0.668 RESID 104 (E): HA 4.037 4.037 4.052 -0.015 RESID 104 (E): CA 59.250 59.250 58.837 0.413 RESID 104 (E): CB 29.216 29.216 29.765 -0.549 RESID 104 (E): H 7.857 7.857 7.428 0.429 RESID 105 (L): N 122.037 122.037 120.828 1.209 RESID 105 (L): HA 4.036 4.036 3.864 0.172 RESID 105 (L): CA 58.052 58.052 58.019 0.033 RESID 105 (L): CB 42.114 42.114 41.951 0.163 RESID 105 (L): H 8.685 8.685 8.666 0.019 RESID 106 (R): N 118.484 118.484 117.170 1.314 RESID 106 (R): HA 3.708 3.708 3.832 -0.124 RESID 106 (R): CA 60.030 60.030 59.527 0.503 RESID 106 (R): CB 30.317 30.317 29.986 0.331 RESID 106 (R): H 8.682 8.682 7.854 0.828 RESID 107 (H): N 118.917 118.917 118.462 0.455 RESID 107 (H): HA 4.296 4.296 4.469 -0.173 RESID 107 (H): CA 59.842 59.842 59.201 0.641 RESID 107 (H): CB 30.576 30.576 29.703 0.873 RESID 107 (H): H 7.803 7.803 7.868 -0.065 RESID 108 (V): N 119.662 119.662 119.523 0.139 RESID 108 (V): HA 3.458 3.458 3.610 -0.152 RESID 108 (V): CA 66.452 66.452 65.694 0.758 RESID 108 (V): CB 31.593 31.593 31.530 0.063 RESID 108 (V): H 7.887 7.887 7.806 0.081 RESID 109 (M): N 115.981 115.981 118.830 -2.849 RESID 109 (M): HA 4.296 4.296 4.264 0.032 RESID 109 (M): CA 57.062 57.062 57.810 -0.748 RESID 109 (M): H 8.128 8.128 7.699 0.429 RESID 110 (T): N 116.866 116.866 114.346 2.520 RESID 110 (T): HA 4.080 4.080 3.949 0.131 RESID 110 (T): CA 66.402 66.402 65.638 0.764 RESID 110 (T): CB 68.574 68.574 67.790 0.784 RESID 110 (T): H 8.302 8.302 8.023 0.279 RESID 111 (N): N 122.811 122.811 119.229 3.582 RESID 111 (N): HA 4.445 4.445 4.536 -0.091 RESID 111 (N): CA 55.811 55.811 54.971 0.840 RESID 111 (N): CB 37.975 37.975 37.940 0.035 RESID 111 (N): H 7.849 7.849 7.520 0.329 RESID 112 (L): N 118.869 118.869 118.826 0.043 RESID 112 (L): HA 4.345 4.345 4.261 0.084 RESID 112 (L): CA 55.091 55.091 56.236 -1.145 RESID 112 (L): CB 42.080 42.080 42.652 -0.572 RESID 112 (L): H 7.666 7.666 7.479 0.187 RESID 113 (G): N 107.124 107.124 106.416 0.708 RESID 113 (G): CA 45.416 45.416 44.513 0.903 RESID 113 (G): H 7.818 7.818 7.672 0.146 RESID 114 (E): N 120.113 120.113 120.550 -0.437 RESID 114 (E): HA 4.427 4.427 4.531 -0.104 RESID 114 (E): CA 54.596 54.596 53.972 0.624 RESID 114 (E): CB 30.710 30.710 30.931 -0.221 RESID 114 (E): H 7.895 7.895 7.880 0.015 RESID 115 (K): N 124.920 124.920 126.194 -1.274 RESID 115 (K): HA 4.380 4.380 4.277 0.103 RESID 115 (K): CA 55.393 55.393 56.744 -1.351 RESID 115 (K): CB 32.045 32.045 31.504 0.541 RESID 115 (K): H 8.583 8.583 8.597 -0.014 RESID 116 (L): N 124.979 124.979 126.720 -1.741 RESID 116 (L): HA 4.767 4.767 4.730 0.037 RESID 116 (L): CA 54.081 54.081 53.844 0.237 RESID 116 (L): CB 44.532 44.532 45.414 -0.882 RESID 116 (L): H 8.082 8.082 8.141 -0.059 RESID 117 (T): N 114.448 114.448 111.086 3.362 RESID 117 (T): HA 4.452 4.452 4.591 -0.139 RESID 117 (T): CA 60.690 60.690 60.159 0.531 RESID 117 (T): CB 71.051 71.051 72.009 -0.958 RESID 117 (T): H 9.172 9.172 8.009 1.163 RESID 118 (D): N 121.175 121.175 120.563 0.612 RESID 118 (D): HA 4.213 4.213 4.299 -0.086 RESID 118 (D): CA 57.992 57.992 58.915 -0.923 RESID 118 (D): CB 39.670 39.670 40.736 -1.066 RESID 118 (D): H 8.889 8.889 8.756 0.133 RESID 119 (E): N 119.386 119.386 119.182 0.204 RESID 119 (E): HA 4.088 4.088 4.093 -0.005 RESID 119 (E): CA 60.013 60.013 58.786 1.227 RESID 119 (E): CB 29.172 29.172 29.557 -0.385 RESID 119 (E): H 8.665 8.665 8.250 0.415 RESID 120 (E): N 120.564 120.564 119.565 0.999 RESID 120 (E): HA 3.982 3.982 4.097 -0.115 RESID 120 (E): CA 59.252 59.252 59.116 0.136 RESID 120 (E): CB 30.760 30.760 29.486 1.274 RESID 120 (E): H 7.715 7.715 7.419 0.296 RESID 121 (V): N 120.955 120.955 120.139 0.816 RESID 121 (V): HA 3.456 3.456 3.630 -0.174 RESID 121 (V): CA 66.881 66.881 66.311 0.570 RESID 121 (V): CB 31.330 31.330 30.887 0.443 RESID 121 (V): H 8.050 8.050 8.256 -0.206 RESID 122 (D): N 120.016 120.016 119.896 0.120 RESID 122 (D): HA 4.363 4.363 4.257 0.106 RESID 122 (D): CA 57.714 57.714 57.809 -0.095 RESID 122 (D): CB 40.453 40.453 40.690 -0.237 RESID 122 (D): H 7.980 7.980 7.770 0.210 RESID 123 (E): N 119.913 119.913 119.009 0.904 RESID 123 (E): HA 4.045 4.045 4.042 0.003 RESID 123 (E): CA 59.305 59.305 58.763 0.542 RESID 123 (E): CB 29.279 29.279 29.317 -0.038 RESID 123 (E): H 8.033 8.033 7.809 0.224 RESID 124 (M): N 119.642 119.642 118.427 1.215 RESID 124 (M): HA 4.175 4.175 4.189 -0.014 RESID 124 (M): CA 60.420 60.420 59.245 1.175 RESID 124 (M): CB 33.408 33.408 32.842 0.566 RESID 124 (M): H 7.930 7.930 7.750 0.180 RESID 125 (I): N 119.663 119.663 119.453 0.210 RESID 125 (I): HA 3.709 3.709 3.738 -0.029 RESID 125 (I): CA 64.339 64.339 64.161 0.178 RESID 125 (I): CB 36.335 36.335 36.573 -0.238 RESID 125 (I): H 8.147 8.147 8.029 0.118 RESID 126 (R): N 118.998 118.998 119.033 -0.035 RESID 126 (R): HA 4.072 4.072 3.956 0.116 RESID 126 (R): CA 59.828 59.828 59.436 0.392 RESID 126 (R): CB 30.331 30.331 30.217 0.114 RESID 126 (R): H 8.431 8.431 8.472 -0.041 RESID 127 (E): N 116.058 116.058 118.444 -2.386 RESID 127 (E): HA 3.984 3.984 4.167 -0.183 RESID 127 (E): CA 58.805 58.805 58.650 0.155 RESID 127 (E): CB 29.806 29.806 29.850 -0.044 RESID 127 (E): H 7.899 7.899 7.697 0.202 RESID 128 (A): N 117.702 117.702 119.611 -1.909 RESID 128 (A): HA 4.453 4.453 4.136 0.317 RESID 128 (A): CA 51.720 51.720 53.482 -1.762 RESID 128 (A): CB 22.386 22.386 19.276 3.110 RESID 128 (A): H 7.222 7.222 7.523 -0.301 RESID 129 (D): N 117.996 117.996 119.442 -1.446 RESID 129 (D): HA 4.497 4.497 4.791 -0.294 RESID 129 (D): CA 54.336 54.336 54.034 0.302 RESID 129 (D): CB 40.682 40.682 39.652 1.030 RESID 129 (D): H 7.947 7.947 8.047 -0.100 RESID 130 (I): N 128.199 128.199 124.130 4.069 RESID 130 (I): HA 3.908 3.908 3.863 0.045 RESID 130 (I): CA 63.433 63.433 63.491 -0.058 RESID 130 (I): CB 38.738 38.738 38.546 0.192 RESID 130 (I): H 8.399 8.399 8.147 0.252 RESID 131 (D): N 116.628 116.628 117.554 -0.926 RESID 131 (D): HA 4.513 4.513 4.503 0.010 RESID 131 (D): CA 53.828 53.828 53.761 0.067 RESID 131 (D): CB 39.989 39.989 40.404 -0.415 RESID 131 (D): H 8.258 8.258 7.914 0.344 RESID 132 (G): N 108.616 108.616 108.537 0.079 RESID 132 (G): CA 47.527 47.527 46.054 1.473 RESID 132 (G): H 7.559 7.559 7.696 -0.137 RESID 133 (D): N 120.901 120.901 119.838 1.063 RESID 133 (D): HA 4.478 4.478 4.564 -0.086 RESID 133 (D): CA 53.653 53.653 53.625 0.028 RESID 133 (D): CB 40.271 40.271 41.376 -1.105 RESID 133 (D): H 8.340 8.340 8.722 -0.382 RESID 134 (G): N 112.918 112.918 109.022 3.896 RESID 134 (G): CA 45.868 45.868 44.921 0.947 RESID 134 (G): H 10.366 10.366 8.833 1.533 RESID 135 (Q): N 115.297 115.297 117.434 -2.137 RESID 135 (Q): HA 4.917 4.917 4.681 0.236 RESID 135 (Q): CA 53.227 53.227 54.896 -1.669 RESID 135 (Q): CB 32.342 32.342 33.511 -1.169 RESID 135 (Q): H 8.012 8.012 8.636 -0.624 RESID 136 (V): N 125.463 125.463 121.700 3.763 RESID 136 (V): HA 5.218 5.218 4.911 0.307 RESID 136 (V): CA 61.663 61.663 60.247 1.416 RESID 136 (V): CB 33.758 33.758 32.006 1.752 RESID 136 (V): H 9.133 9.133 8.586 0.547 RESID 137 (N): N 129.402 129.402 126.370 3.032 RESID 137 (N): HA 5.299 5.299 4.538 0.761 RESID 137 (N): CA 51.026 51.026 50.715 0.311 RESID 137 (N): CB 38.285 38.285 39.809 -1.524 RESID 137 (N): H 9.634 9.634 8.223 1.411 RESID 138 (Y): N 118.585 118.585 122.420 -3.835 RESID 138 (Y): HA 3.342 3.342 3.455 -0.113 RESID 138 (Y): CA 62.517 62.517 63.219 -0.702 RESID 138 (Y): CB 37.696 37.696 38.396 -0.700 RESID 138 (Y): H 8.400 8.400 8.373 0.027 RESID 139 (E): N 118.692 118.692 118.499 0.193 RESID 139 (E): HA 3.618 3.618 3.746 -0.128 RESID 139 (E): CA 60.314 60.314 59.859 0.454 RESID 139 (E): CB 29.000 29.000 29.175 -0.175 RESID 139 (E): H 8.095 8.095 8.705 -0.610 RESID 140 (E): N 119.980 119.980 119.171 0.809 RESID 140 (E): HA 3.905 3.905 4.071 -0.166 RESID 140 (E): CA 58.532 58.532 58.895 -0.363 RESID 140 (E): CB 29.707 29.707 29.758 -0.051 RESID 140 (E): H 8.759 8.759 8.246 0.513 RESID 141 (F): N 123.408 123.408 121.500 1.908 RESID 141 (F): HA 3.731 3.731 4.143 -0.412 RESID 141 (F): CA 61.983 61.983 61.209 0.774 RESID 141 (F): CB 40.173 40.173 39.129 1.044 RESID 141 (F): H 8.639 8.639 8.488 0.151 RESID 142 (V): N 119.839 119.839 118.928 0.911 RESID 142 (V): HA 3.044 3.044 3.198 -0.154 RESID 142 (V): CA 67.118 67.118 65.949 1.169 RESID 142 (V): CB 31.515 31.515 31.253 0.262 RESID 142 (V): H 8.781 8.781 8.495 0.286 RESID 143 (Q): N 118.240 118.240 118.709 -0.469 RESID 143 (Q): HA 3.802 3.802 3.958 -0.156 RESID 143 (Q): CA 58.817 58.817 58.188 0.629 RESID 143 (Q): CB 28.175 28.175 28.340 -0.165 RESID 143 (Q): H 7.491 7.491 7.342 0.149 RESID 144 (M): N 116.028 116.028 118.274 -2.246 RESID 144 (M): HA 4.145 4.145 4.169 -0.024 RESID 144 (M): CA 55.939 55.939 57.398 -1.460 RESID 144 (M): CB 31.345 31.345 32.587 -1.242 RESID 144 (M): H 7.176 7.176 7.906 -0.730 RESID 145 (M): N 116.272 116.272 117.742 -1.470 RESID 145 (M): HA 4.301 4.301 4.235 0.066 RESID 145 (M): CA 55.416 55.416 57.650 -2.234 RESID 145 (M): CB 32.831 32.831 33.390 -0.559 RESID 145 (M): H 7.831 7.831 7.708 0.123 RESID 146 (T): N 110.389 110.389 113.378 -2.989 RESID 146 (T): HA 4.308 4.308 4.370 -0.062 RESID 146 (T): CA 61.942 61.942 61.646 0.296 RESID 146 (T): CB 70.244 70.244 68.962 1.282 RESID 146 (T): H 7.474 7.474 7.587 -0.113 RESID 147 (A): N 126.864 126.864 125.088 1.776 RESID 147 (A): HA 4.208 4.208 4.078 0.130 RESID 147 (A): CA 52.998 52.998 52.482 0.516 RESID 147 (A): CB 19.116 19.116 19.264 -0.148 RESID 147 (A): H 7.622 7.622 7.035 0.587 N HA C CA CB H RESID 3 (Q): -2.478 -0.037 ----- 0.417 0.587 0.117 RESID 4 (L): 1.164 0.057 ----- 0.052 1.757 0.467 RESID 5 (T): -2.777 -0.240 ----- 0.201 0.298 0.524 RESID 6 (E): -0.749 -0.014 ----- -0.401 -0.273 0.065 RESID 7 (E): 1.861 0.027 ----- 0.845 -0.175 0.118 RESID 8 (Q): 1.209 -0.194 ----- 0.701 0.785 0.177 RESID 9 (I): -1.382 -0.222 ----- 1.132 -0.078 -0.427 RESID 10 (A): -0.428 0.116 ----- -0.333 -0.152 -0.226 RESID 11 (E): 1.658 0.034 ----- 0.426 -0.109 0.237 RESID 12 (F): 0.805 0.571 ----- -1.749 -0.950 1.122 RESID 13 (K): 4.139 -0.115 ----- -0.288 -0.493 0.268 RESID 14 (E): 2.475 -0.067 ----- 0.458 -0.129 0.220 RESID 15 (A): -0.232 0.148 ----- 0.194 -0.278 0.268 RESID 16 (F): 0.339 -0.373 ----- 0.757 0.819 0.701 RESID 17 (S): -0.063 0.049 ----- -0.314 -0.083 0.381 RESID 18 (L): 0.920 -0.049 ----- 0.410 -0.366 0.024 RESID 19 (F): -0.356 -0.155 ----- -0.318 2.376 -0.166 RESID 20 (D): -1.266 -0.117 ----- -0.997 -1.010 0.236 RESID 21 (K): -0.763 -0.004 ----- -0.115 -0.140 -0.389 RESID 22 (D): -0.802 0.064 ----- -0.833 -0.962 0.146 RESID 23 (G): 0.651 ----- ----- 0.917 ----- -0.030 RESID 24 (D): 0.880 0.001 ----- 0.028 -1.128 0.128 RESID 25 (G): 3.017 ----- ----- 0.121 ----- 1.334 RESID 26 (T): 0.712 0.096 ----- -0.753 0.704 -0.345 RESID 27 (I): -0.282 0.188 ----- 0.432 1.894 0.996 RESID 28 (T): -1.129 0.073 ----- -0.430 0.792 0.506 RESID 29 (T): 0.037 -0.286 ----- 0.410 -0.490 0.384 RESID 30 (K): -0.435 -0.026 ----- 0.445 0.525 -0.025 RESID 31 (E): 1.887 -0.116 ----- 0.397 -0.141 0.121 RESID 32 (L): -0.151 -0.137 ----- 0.682 0.586 -0.110 RESID 33 (G): 1.004 ----- ----- 0.921 ----- 0.334 RESID 34 (T): -0.659 -0.109 ----- 0.268 0.077 0.286 RESID 35 (V): 0.993 -0.031 ----- 0.219 0.189 -0.104 RESID 36 (M): 0.659 -0.198 ----- 1.010 -0.802 0.676 RESID 37 (R): 0.096 0.392 ----- 0.218 -0.013 0.783 RESID 38 (S): 3.333 0.109 ----- 0.758 -0.227 0.078 RESID 39 (L): 1.221 0.115 ----- -0.888 -0.408 -0.266 RESID 40 (G): 0.676 ----- ----- 0.989 ----- -0.015 RESID 41 (Q): -1.604 -0.093 ----- 0.566 -1.294 -0.213 RESID 42 (N): -8.402 0.141 ----- 1.745 0.440 -0.033 RESID 43 (P): ----- 0.000 ----- -0.433 -1.102 ----- RESID 44 (T): 1.001 -0.155 ----- 0.560 -1.342 0.547 RESID 45 (E): -4.451 0.065 ----- 0.191 ----- -0.292 RESID 46 (A): 0.348 -0.116 ----- 0.557 0.017 0.025 RESID 47 (E): -1.308 -0.009 ----- 0.060 0.126 -0.002 RESID 48 (L): -0.243 0.093 ----- -0.346 0.666 -0.613 RESID 49 (Q): 0.106 -0.162 ----- -0.351 0.371 0.532 RESID 50 (D): -0.123 -0.066 ----- 0.782 -0.007 0.674 RESID 51 (M): -0.084 -0.160 ----- 0.485 0.288 -0.355 RESID 52 (I): -0.923 -0.002 ----- -0.604 -0.507 -0.927 RESID 53 (N): 0.263 -0.063 ----- 0.062 0.124 0.737 RESID 54 (E): -1.922 -0.093 ----- 0.336 1.159 -0.381 RESID 55 (V): 1.790 -0.050 ----- 1.165 1.983 -0.083 RESID 56 (D): -0.414 -0.336 ----- 0.393 0.234 0.028 RESID 57 (A): 0.837 0.058 ----- 0.469 -0.191 -0.690 RESID 58 (D): -2.032 0.044 ----- -0.556 -0.539 -0.005 RESID 59 (G): -0.229 ----- ----- 1.270 ----- -0.327 RESID 60 (N): 0.450 -0.154 ----- 0.372 -2.028 -0.543 RESID 61 (G): 3.956 ----- ----- 0.258 ----- 1.536 RESID 62 (T): -2.127 -0.370 ----- -0.418 -0.240 -0.686 RESID 63 (I): 0.659 0.468 ----- -1.730 1.353 0.094 RESID 64 (D): 0.487 0.335 ----- -2.255 -0.406 0.109 RESID 65 (F): -2.002 0.666 ----- 1.646 -0.573 0.406 RESID 66 (P): ----- 0.249 ----- 1.964 0.091 ----- RESID 67 (E): -0.927 0.042 ----- -0.407 0.917 0.269 RESID 68 (F): 4.196 -0.490 ----- 0.832 1.256 1.091 RESID 69 (L): -0.422 -0.389 ----- 0.338 -0.223 1.617 RESID 70 (T): 0.975 0.012 ----- 0.214 -0.302 -0.416 RESID 71 (M): -0.591 -0.173 ----- -0.749 -1.508 -0.124 RESID 72 (M): -0.486 -0.028 ----- -2.660 -2.910 0.339 RESID 73 (A): -0.195 0.068 ----- -1.133 0.800 0.354 RESID 74 (R): -0.291 0.231 ----- -2.010 0.507 -0.563 RESID 76 (M): ----- 0.251 ----- -2.237 0.202 ----- RESID 77 (K): 5.278 -0.086 ----- 0.455 -1.631 0.624 RESID 78 (D): -0.418 -0.161 ----- -0.194 -1.669 -0.234 RESID 79 (T): -1.094 -0.196 ----- 0.993 -0.653 -0.029 RESID 80 (D): 1.167 0.246 ----- -1.044 0.804 -0.491 RESID 81 (S): 1.955 0.153 ----- -1.404 0.317 -0.082 RESID 82 (E): 0.565 0.217 ----- -0.802 0.107 -0.169 RESID 83 (E): 0.815 0.060 ----- -0.507 0.349 -0.421 RESID 84 (E): 0.330 -0.030 ----- 0.352 0.448 0.270 RESID 85 (I): 0.775 0.027 ----- -0.330 -0.433 0.293 RESID 86 (R): 1.678 -0.041 ----- -0.132 -0.265 0.086 RESID 87 (E): -0.343 -0.093 ----- 0.412 0.246 -0.090 RESID 88 (A): -0.872 0.091 ----- 0.439 -0.743 -0.214 RESID 89 (F): -1.808 -0.813 ----- 1.425 0.007 -0.262 RESID 90 (R): -2.167 -0.026 ----- -0.072 0.853 0.168 RESID 91 (V): -0.149 -0.203 ----- 0.684 0.029 0.465 RESID 92 (F): 2.402 0.014 ----- 0.809 1.363 0.439 RESID 93 (D): -1.838 0.109 ----- -1.307 -1.305 0.056 RESID 94 (K): 1.531 -0.210 ----- 1.196 0.365 -0.386 RESID 95 (D): -0.947 0.068 ----- -0.662 -0.547 0.313 RESID 96 (G): 1.282 ----- ----- 1.054 ----- 0.095 RESID 97 (N): 0.486 -0.008 ----- -0.115 -0.725 -0.184 RESID 98 (G): 5.615 ----- ----- -0.447 ----- 2.067 RESID 99 (Y): -1.807 -0.133 ----- -1.098 0.343 -0.818 RESID 100 (I): 3.703 -0.013 ----- 0.963 -1.472 0.935 RESID 101 (S): 1.687 -0.068 ----- 0.157 0.337 0.883 RESID 102 (A): -1.217 -0.090 ----- 0.555 -0.490 0.125 RESID 103 (A): -1.791 -0.028 ----- 0.600 -0.294 0.638 RESID 104 (E): 0.668 -0.015 ----- 0.413 -0.549 0.429 RESID 105 (L): 1.209 0.172 ----- 0.033 0.163 0.019 RESID 106 (R): 1.314 -0.124 ----- 0.503 0.331 0.828 RESID 107 (H): 0.455 -0.173 ----- 0.641 0.873 -0.065 RESID 108 (V): 0.139 -0.152 ----- 0.758 0.063 0.081 RESID 109 (M): -2.849 0.032 ----- -0.748 ----- 0.429 RESID 110 (T): 2.520 0.131 ----- 0.764 0.784 0.279 RESID 111 (N): 3.582 -0.091 ----- 0.840 0.035 0.329 RESID 112 (L): 0.043 0.084 ----- -1.145 -0.572 0.187 RESID 113 (G): 0.708 ----- ----- 0.903 ----- 0.146 RESID 114 (E): -0.437 -0.104 ----- 0.624 -0.221 0.015 RESID 115 (K): -1.274 0.103 ----- -1.351 0.541 -0.014 RESID 116 (L): -1.741 0.037 ----- 0.237 -0.882 -0.059 RESID 117 (T): 3.362 -0.139 ----- 0.531 -0.958 1.163 RESID 118 (D): 0.612 -0.086 ----- -0.923 -1.066 0.133 RESID 119 (E): 0.204 -0.005 ----- 1.227 -0.385 0.415 RESID 120 (E): 0.999 -0.115 ----- 0.136 1.274 0.296 RESID 121 (V): 0.816 -0.174 ----- 0.570 0.443 -0.206 RESID 122 (D): 0.120 0.106 ----- -0.095 -0.237 0.210 RESID 123 (E): 0.904 0.003 ----- 0.542 -0.038 0.224 RESID 124 (M): 1.215 -0.014 ----- 1.175 0.566 0.180 RESID 125 (I): 0.210 -0.029 ----- 0.178 -0.238 0.118 RESID 126 (R): -0.035 0.116 ----- 0.392 0.114 -0.041 RESID 127 (E): -2.386 -0.183 ----- 0.155 -0.044 0.202 RESID 128 (A): -1.909 0.317 ----- -1.762 3.110 -0.301 RESID 129 (D): -1.446 -0.294 ----- 0.302 1.030 -0.100 RESID 130 (I): 4.069 0.045 ----- -0.058 0.192 0.252 RESID 131 (D): -0.926 0.010 ----- 0.067 -0.415 0.344 RESID 132 (G): 0.079 ----- ----- 1.473 ----- -0.137 RESID 133 (D): 1.063 -0.086 ----- 0.028 -1.105 -0.382 RESID 134 (G): 3.896 ----- ----- 0.947 ----- 1.533 RESID 135 (Q): -2.137 0.236 ----- -1.669 -1.169 -0.624 RESID 136 (V): 3.763 0.307 ----- 1.416 1.752 0.547 RESID 137 (N): 3.032 0.761 ----- 0.311 -1.524 1.411 RESID 138 (Y): -3.835 -0.113 ----- -0.702 -0.700 0.027 RESID 139 (E): 0.193 -0.128 ----- 0.454 -0.175 -0.610 RESID 140 (E): 0.809 -0.166 ----- -0.363 -0.051 0.513 RESID 141 (F): 1.908 -0.412 ----- 0.774 1.044 0.151 RESID 142 (V): 0.911 -0.154 ----- 1.169 0.262 0.286 RESID 143 (Q): -0.469 -0.156 ----- 0.629 -0.165 0.149 RESID 144 (M): -2.246 -0.024 ----- -1.460 -1.242 -0.730 RESID 145 (M): -1.470 0.066 ----- -2.234 -0.559 0.123 RESID 146 (T): -2.989 -0.062 ----- 0.296 1.282 -0.113 RESID 147 (A): 1.776 0.130 ----- 0.516 -0.148 0.587 DATA CS_STAT_INFO N RMS: 1.924 ppm Count: 141 Average Difference: -0.222 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 156 Average Difference: -0.006 +/- 0.219 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: 0.874 ppm Count: 145 Average Difference: -0.089 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 132 Average Difference: 0.016 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 141 Average Difference: -0.163 +/- 0.501 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.851 -0.211 RESID 2 (D): CA 54.613 54.613 53.161 1.452 RESID 2 (D): CB 41.351 41.351 41.744 -0.393 RESID 3 (Q): N 120.300 120.300 118.788 1.512 RESID 3 (Q): HA 4.373 4.373 4.351 0.022 RESID 3 (Q): CA 55.498 55.498 56.456 -0.958 RESID 3 (Q): CB 29.778 29.778 29.518 0.260 RESID 3 (Q): H 8.388 8.388 8.473 -0.085 RESID 4 (L): N 123.525 123.525 118.745 4.780 RESID 4 (L): HA 4.687 4.687 4.587 0.100 RESID 4 (L): CA 54.359 54.359 54.424 -0.065 RESID 4 (L): CB 43.653 43.653 43.652 0.001 RESID 4 (L): H 8.299 8.299 7.899 0.400 RESID 5 (T): N 113.299 113.299 112.615 0.684 RESID 5 (T): HA 4.476 4.476 4.513 -0.037 RESID 5 (T): CA 60.463 60.463 60.237 0.226 RESID 5 (T): CB 71.250 71.250 71.615 -0.365 RESID 5 (T): H 8.651 8.651 7.952 0.699 RESID 6 (E): N 120.620 120.620 121.424 -0.804 RESID 6 (E): HA 3.975 3.975 4.055 -0.080 RESID 6 (E): CA 59.935 59.935 60.210 -0.275 RESID 6 (E): CB 29.199 29.199 29.588 -0.389 RESID 6 (E): H 9.014 9.014 8.843 0.171 RESID 7 (E): N 119.586 119.586 118.121 1.465 RESID 7 (E): HA 4.068 4.068 4.019 0.049 RESID 7 (E): CA 59.943 59.943 59.209 0.734 RESID 7 (E): CB 29.078 29.078 29.306 -0.228 RESID 7 (E): H 8.713 8.713 8.317 0.396 RESID 8 (Q): N 120.413 120.413 119.159 1.254 RESID 8 (Q): HA 3.825 3.825 4.002 -0.177 RESID 8 (Q): CA 58.775 58.775 58.236 0.539 RESID 8 (Q): CB 29.460 29.460 28.646 0.814 RESID 8 (Q): H 7.719 7.719 7.597 0.122 RESID 9 (I): N 119.362 119.362 120.658 -1.296 RESID 9 (I): HA 3.668 3.668 3.906 -0.238 RESID 9 (I): CA 66.235 66.235 64.937 1.298 RESID 9 (I): CB 37.821 37.821 37.932 -0.111 RESID 9 (I): H 8.267 8.267 8.537 -0.270 RESID 10 (A): N 121.321 121.321 121.492 -0.171 RESID 10 (A): HA 4.118 4.118 4.046 0.072 RESID 10 (A): CA 55.397 55.397 55.344 0.053 RESID 10 (A): CB 17.796 17.796 17.993 -0.197 RESID 10 (A): H 8.023 8.023 8.375 -0.352 RESID 11 (E): N 119.865 119.865 119.185 0.680 RESID 11 (E): HA 4.141 4.141 4.132 0.009 RESID 11 (E): CA 59.411 59.411 58.942 0.469 RESID 11 (E): CB 29.208 29.208 29.393 -0.185 RESID 11 (E): H 7.761 7.761 7.572 0.189 RESID 12 (F): N 119.971 119.971 119.128 0.843 RESID 12 (F): HA 5.023 5.023 4.501 0.522 RESID 12 (F): CA 58.712 58.712 59.719 -1.007 RESID 12 (F): CB 37.517 37.517 38.565 -1.048 RESID 12 (F): H 8.479 8.479 7.498 0.981 RESID 13 (K): N 123.604 123.604 120.735 2.869 RESID 13 (K): HA 3.974 3.974 4.140 -0.166 RESID 13 (K): CA 59.956 59.956 60.410 -0.454 RESID 13 (K): CB 31.778 31.778 32.455 -0.677 RESID 13 (K): H 9.222 9.222 8.773 0.449 RESID 14 (E): N 120.976 120.976 118.076 2.900 RESID 14 (E): HA 4.113 4.113 4.120 -0.007 RESID 14 (E): CA 59.562 59.562 59.092 0.470 RESID 14 (E): CB 29.415 29.415 29.527 -0.112 RESID 14 (E): H 7.924 7.924 7.915 0.009 RESID 15 (A): N 122.303 122.303 121.701 0.602 RESID 15 (A): HA 4.324 4.324 4.247 0.077 RESID 15 (A): CA 55.138 55.138 54.920 0.218 RESID 15 (A): CB 18.002 18.002 18.536 -0.534 RESID 15 (A): H 7.990 7.990 7.820 0.170 RESID 16 (F): N 119.011 119.011 119.649 -0.638 RESID 16 (F): HA 3.270 3.270 3.662 -0.392 RESID 16 (F): CA 61.988 61.988 61.029 0.959 RESID 16 (F): CB 39.906 39.906 39.075 0.831 RESID 16 (F): H 8.666 8.666 7.788 0.878 RESID 17 (S): N 113.988 113.988 113.057 0.931 RESID 17 (S): HA 4.086 4.086 4.128 -0.042 RESID 17 (S): CA 61.532 61.532 61.964 -0.432 RESID 17 (S): CB 62.921 62.921 63.074 -0.152 RESID 17 (S): H 8.202 8.202 7.960 0.242 RESID 18 (L): N 120.913 120.913 119.614 1.299 RESID 18 (L): HA 3.950 3.950 4.026 -0.076 RESID 18 (L): CA 57.487 57.487 56.821 0.666 RESID 18 (L): CB 41.523 41.523 41.910 -0.388 RESID 18 (L): H 7.280 7.280 7.197 0.083 RESID 19 (F): N 113.613 113.613 114.503 -0.890 RESID 19 (F): HA 4.032 4.032 4.215 -0.183 RESID 19 (F): CA 59.406 59.406 59.566 -0.160 RESID 19 (F): CB 41.557 41.557 39.403 2.154 RESID 19 (F): H 7.070 7.070 7.286 -0.216 RESID 20 (D): N 117.393 117.393 119.684 -2.291 RESID 20 (D): HA 4.593 4.593 4.362 0.231 RESID 20 (D): CA 52.468 52.468 54.395 -1.927 RESID 20 (D): CB 39.296 39.296 39.898 -0.602 RESID 20 (D): H 7.790 7.790 7.921 -0.131 RESID 21 (K): N 124.292 124.292 123.914 0.378 RESID 21 (K): HA 3.978 3.978 4.027 -0.049 RESID 21 (K): CA 58.320 58.320 57.880 0.440 RESID 21 (K): CB 32.673 32.673 32.553 0.120 RESID 21 (K): H 7.707 7.707 8.073 -0.366 RESID 22 (D): N 114.139 114.139 114.900 -0.761 RESID 22 (D): HA 4.580 4.580 4.502 0.078 RESID 22 (D): CA 52.791 52.791 53.706 -0.915 RESID 22 (D): CB 39.565 39.565 40.224 -0.659 RESID 22 (D): H 8.025 8.025 8.254 -0.229 RESID 23 (G): N 109.378 109.378 109.035 0.343 RESID 23 (G): CA 47.216 47.216 46.248 0.968 RESID 23 (G): H 7.661 7.661 7.650 0.011 RESID 24 (D): N 121.022 121.022 119.764 1.258 RESID 24 (D): HA 4.515 4.515 4.528 -0.013 RESID 24 (D): CA 53.678 53.678 53.613 0.065 RESID 24 (D): CB 40.503 40.503 41.554 -1.051 RESID 24 (D): H 8.466 8.466 8.311 0.155 RESID 25 (G): N 112.810 112.810 109.304 3.506 RESID 25 (G): CA 45.346 45.346 45.217 0.129 RESID 25 (G): H 10.507 10.507 8.952 1.555 RESID 26 (T): N 112.094 112.094 113.054 -0.960 RESID 26 (T): HA 5.431 5.431 5.417 0.014 RESID 26 (T): CA 59.576 59.576 59.836 -0.260 RESID 26 (T): CB 72.730 72.730 71.689 1.041 RESID 26 (T): H 8.191 8.191 8.403 -0.212 RESID 27 (I): N 126.447 126.447 126.850 -0.403 RESID 27 (I): HA 4.767 4.767 4.764 0.003 RESID 27 (I): CA 61.130 61.130 60.697 0.433 RESID 27 (I): CB 39.988 39.988 38.884 1.104 RESID 27 (I): H 9.845 9.845 8.948 0.897 RESID 28 (T): N 116.315 116.315 117.174 -0.859 RESID 28 (T): HA 4.894 4.894 5.004 -0.110 RESID 28 (T): CA 59.217 59.217 59.676 -0.459 RESID 28 (T): CB 72.480 72.480 71.726 0.754 RESID 28 (T): H 8.322 8.322 8.872 -0.550 RESID 29 (T): N 112.270 112.270 112.833 -0.563 RESID 29 (T): HA 3.790 3.790 4.035 -0.245 RESID 29 (T): CA 66.207 66.207 66.597 -0.389 RESID 29 (T): CB 67.737 67.737 68.526 -0.789 RESID 29 (T): H 9.251 9.251 8.736 0.515 RESID 30 (K): N 121.127 121.127 121.939 -0.812 RESID 30 (K): HA 4.118 4.118 4.039 0.079 RESID 30 (K): CA 59.257 59.257 59.657 -0.400 RESID 30 (K): CB 32.533 32.533 32.253 0.280 RESID 30 (K): H 7.569 7.569 7.805 -0.236 RESID 31 (E): N 121.876 121.876 119.546 2.330 RESID 31 (E): HA 4.016 4.016 4.025 -0.009 RESID 31 (E): CA 59.457 59.457 59.516 -0.059 RESID 31 (E): CB 29.551 29.551 29.445 0.106 RESID 31 (E): H 7.715 7.715 7.700 0.015 RESID 32 (L): N 120.674 120.674 120.563 0.111 RESID 32 (L): HA 4.194 4.194 4.295 -0.101 RESID 32 (L): CA 58.187 58.187 57.594 0.593 RESID 32 (L): CB 42.156 42.156 41.532 0.624 RESID 32 (L): H 8.592 8.592 7.706 0.886 RESID 33 (G): N 106.859 106.859 105.860 0.999 RESID 33 (G): CA 48.227 48.227 47.191 1.036 RESID 33 (G): H 8.861 8.861 8.088 0.773 RESID 34 (T): N 118.512 118.512 119.649 -1.137 RESID 34 (T): HA 3.935 3.935 3.889 0.046 RESID 34 (T): CA 66.964 66.964 67.166 -0.202 RESID 34 (T): CB 68.610 68.610 68.836 -0.226 RESID 34 (T): H 7.965 7.965 7.987 -0.022 RESID 35 (V): N 122.456 122.456 121.391 1.065 RESID 35 (V): HA 3.571 3.571 3.492 0.079 RESID 35 (V): CA 66.559 66.559 67.013 -0.454 RESID 35 (V): CB 31.531 31.531 31.699 -0.168 RESID 35 (V): H 7.532 7.532 7.342 0.190 RESID 36 (M): N 118.015 118.015 117.946 0.069 RESID 36 (M): HA 3.899 3.899 4.093 -0.194 RESID 36 (M): CA 60.156 60.156 58.747 1.409 RESID 36 (M): CB 31.731 31.731 32.464 -0.733 RESID 36 (M): H 8.525 8.525 7.765 0.760 RESID 37 (R): N 119.604 119.604 118.966 0.638 RESID 37 (R): HA 4.781 4.781 4.193 0.588 RESID 37 (R): CA 59.256 59.256 59.680 -0.424 RESID 37 (R): CB 29.613 29.613 29.832 -0.219 RESID 37 (R): H 8.579 8.579 7.838 0.741 RESID 38 (S): N 119.543 119.543 115.369 4.174 RESID 38 (S): HA 4.396 4.396 4.273 0.123 RESID 38 (S): CA 61.758 61.758 60.953 0.805 RESID 38 (S): CB 62.691 62.691 62.760 -0.069 RESID 38 (S): H 7.939 7.939 7.800 0.139 RESID 39 (L): N 120.454 120.454 119.896 0.558 RESID 39 (L): HA 4.441 4.441 4.314 0.127 RESID 39 (L): CA 54.616 54.616 55.455 -0.839 RESID 39 (L): CB 42.130 42.130 42.450 -0.320 RESID 39 (L): H 7.394 7.394 7.430 -0.036 RESID 40 (G): N 107.378 107.378 106.050 1.328 RESID 40 (G): CA 45.615 45.615 44.494 1.121 RESID 40 (G): H 7.897 7.897 7.739 0.158 RESID 41 (Q): N 118.330 118.330 119.462 -1.132 RESID 41 (Q): HA 4.501 4.501 4.556 -0.055 RESID 41 (Q): CA 54.318 54.318 54.420 -0.102 RESID 41 (Q): CB 30.494 30.494 32.261 -1.767 RESID 41 (Q): H 7.883 7.883 7.824 0.059 RESID 42 (N): N 116.488 116.488 122.614 -6.126 RESID 42 (N): HA 5.212 5.212 5.058 0.154 RESID 42 (N): CA 51.128 51.128 50.014 1.114 RESID 42 (N): CB 39.171 39.171 39.505 -0.334 RESID 42 (N): H 8.697 8.697 8.808 -0.111 RESID 43 (P): HA 4.784 4.784 4.882 -0.098 RESID 43 (P): CA 62.322 62.322 62.910 -0.588 RESID 43 (P): CB 32.278 32.278 33.154 -0.876 RESID 44 (T): N 112.452 112.452 111.671 0.781 RESID 44 (T): HA 4.461 4.461 4.555 -0.094 RESID 44 (T): CA 60.411 60.411 59.570 0.841 RESID 44 (T): CB 71.068 71.068 72.134 -1.066 RESID 44 (T): H 8.678 8.678 8.142 0.536 RESID 45 (E): N 120.954 120.954 124.772 -3.818 RESID 45 (E): HA 4.010 4.010 3.940 0.070 RESID 45 (E): CA 59.883 59.883 59.996 -0.113 RESID 45 (E): H 8.803 8.803 9.098 -0.295 RESID 46 (A): N 120.643 120.643 120.747 -0.104 RESID 46 (A): HA 4.117 4.117 4.233 -0.116 RESID 46 (A): CA 55.013 55.013 54.594 0.419 RESID 46 (A): CB 18.173 18.173 18.197 -0.024 RESID 46 (A): H 8.272 8.272 8.198 0.074 RESID 47 (E): N 119.059 119.059 120.305 -1.246 RESID 47 (E): HA 4.035 4.035 4.026 0.009 RESID 47 (E): CA 59.163 59.163 59.450 -0.287 RESID 47 (E): CB 29.926 29.926 29.771 0.155 RESID 47 (E): H 7.686 7.686 7.888 -0.202 RESID 48 (L): N 119.848 119.848 119.511 0.337 RESID 48 (L): HA 4.025 4.025 3.851 0.174 RESID 48 (L): CA 57.841 57.841 58.216 -0.375 RESID 48 (L): CB 42.430 42.430 41.648 0.782 RESID 48 (L): H 8.036 8.036 8.534 -0.498 RESID 49 (Q): N 118.226 118.226 118.194 0.032 RESID 49 (Q): HA 3.803 3.803 3.894 -0.091 RESID 49 (Q): CA 58.561 58.561 59.293 -0.732 RESID 49 (Q): CB 28.242 28.242 28.050 0.192 RESID 49 (Q): H 8.323 8.323 7.687 0.636 RESID 50 (D): N 119.928 119.928 120.610 -0.682 RESID 50 (D): HA 4.398 4.398 4.391 0.007 RESID 50 (D): CA 57.609 57.609 57.030 0.579 RESID 50 (D): CB 40.633 40.633 40.702 -0.069 RESID 50 (D): H 8.147 8.147 7.835 0.312 RESID 51 (M): N 117.796 117.796 118.622 -0.826 RESID 51 (M): HA 4.050 4.050 4.008 0.042 RESID 51 (M): CA 59.555 59.555 59.935 -0.381 RESID 51 (M): CB 32.846 32.846 32.674 0.172 RESID 51 (M): H 7.814 7.814 7.509 0.305 RESID 52 (I): N 118.474 118.474 119.655 -1.181 RESID 52 (I): HA 3.599 3.599 3.548 0.051 RESID 52 (I): CA 64.106 64.106 65.300 -1.194 RESID 52 (I): CB 37.059 37.059 37.502 -0.443 RESID 52 (I): H 7.685 7.685 8.095 -0.410 RESID 53 (N): N 118.591 118.591 117.383 1.208 RESID 53 (N): HA 4.417 4.417 4.470 -0.053 RESID 53 (N): CA 55.905 55.905 55.800 0.105 RESID 53 (N): CB 37.991 37.991 37.953 0.038 RESID 53 (N): H 8.786 8.786 8.432 0.354 RESID 54 (E): N 115.327 115.327 118.323 -2.996 RESID 54 (E): HA 4.048 4.048 4.128 -0.080 RESID 54 (E): CA 59.077 59.077 58.908 0.169 RESID 54 (E): CB 30.925 30.925 29.929 0.996 RESID 54 (E): H 7.368 7.368 8.186 -0.818 RESID 55 (V): N 111.285 111.285 110.308 0.977 RESID 55 (V): HA 4.227 4.227 4.301 -0.074 RESID 55 (V): CA 60.832 60.832 59.686 1.146 RESID 55 (V): CB 33.316 33.316 31.368 1.948 RESID 55 (V): H 7.133 7.133 7.437 -0.304 RESID 56 (D): N 121.291 121.291 121.883 -0.592 RESID 56 (D): HA 4.468 4.468 4.874 -0.406 RESID 56 (D): CA 53.700 53.700 53.039 0.661 RESID 56 (D): CB 40.583 40.583 40.422 0.161 RESID 56 (D): H 7.567 7.567 7.575 -0.008 RESID 57 (A): N 131.432 131.432 130.148 1.284 RESID 57 (A): HA 4.229 4.229 4.175 0.054 RESID 57 (A): CA 54.355 54.355 53.794 0.561 RESID 57 (A): CB 19.695 19.695 19.944 -0.249 RESID 57 (A): H 8.064 8.064 8.467 -0.403 RESID 58 (D): N 114.063 114.063 116.384 -2.321 RESID 58 (D): HA 4.637 4.637 4.595 0.042 RESID 58 (D): CA 52.768 52.768 53.508 -0.740 RESID 58 (D): CB 39.848 39.848 40.706 -0.858 RESID 58 (D): H 8.211 8.211 8.365 -0.154 RESID 59 (G): N 108.646 108.646 109.296 -0.650 RESID 59 (G): CA 47.200 47.200 45.962 1.238 RESID 59 (G): H 7.584 7.584 7.947 -0.363 RESID 60 (N): N 118.886 118.886 118.293 0.593 RESID 60 (N): HA 4.620 4.620 4.745 -0.125 RESID 60 (N): CA 52.677 52.677 52.209 0.468 RESID 60 (N): CB 37.579 37.579 39.928 -2.349 RESID 60 (N): H 8.162 8.162 8.651 -0.489 RESID 61 (G): N 113.458 113.458 110.219 3.239 RESID 61 (G): CA 45.639 45.639 45.563 0.076 RESID 61 (G): H 10.568 10.568 9.088 1.480 RESID 62 (T): N 108.490 108.490 109.603 -1.113 RESID 62 (T): HA 4.800 4.800 5.188 -0.388 RESID 62 (T): CA 59.327 59.327 59.462 -0.135 RESID 62 (T): CB 72.409 72.409 72.558 -0.149 RESID 62 (T): H 7.643 7.643 8.280 -0.637 RESID 63 (I): N 123.350 123.350 123.475 -0.125 RESID 63 (I): HA 5.214 5.214 4.751 0.463 RESID 63 (I): CA 59.051 59.051 60.791 -1.740 RESID 63 (I): CB 39.605 39.605 38.786 0.819 RESID 63 (I): H 8.544 8.544 8.484 0.060 RESID 64 (D): N 128.480 128.480 128.527 -0.047 RESID 64 (D): HA 5.507 5.507 5.059 0.448 RESID 64 (D): CA 51.985 51.985 53.523 -1.538 RESID 64 (D): CB 42.203 42.203 41.565 0.638 RESID 64 (D): H 8.902 8.902 7.950 0.952 RESID 65 (F): N 118.622 118.622 120.244 -1.622 RESID 65 (F): HA 3.979 3.979 3.449 0.530 RESID 65 (F): CA 63.085 63.085 61.547 1.538 RESID 65 (F): CB 35.902 35.902 36.691 -0.789 RESID 65 (F): H 8.967 8.967 8.714 0.253 RESID 66 (P): HA 3.888 3.888 3.653 0.235 RESID 66 (P): CA 66.850 66.850 64.834 2.016 RESID 66 (P): CB 30.800 30.800 30.691 0.109 RESID 67 (E): N 118.243 118.243 119.214 -0.971 RESID 67 (E): HA 3.965 3.965 3.952 0.013 RESID 67 (E): CA 59.045 59.045 59.760 -0.715 RESID 67 (E): CB 29.874 29.874 28.956 0.918 RESID 67 (E): H 8.420 8.420 8.183 0.237 RESID 68 (F): N 124.020 124.020 119.380 4.640 RESID 68 (F): HA 3.785 3.785 4.288 -0.503 RESID 68 (F): CA 61.487 61.487 60.937 0.550 RESID 68 (F): CB 40.782 40.782 39.576 1.206 RESID 68 (F): H 8.638 8.638 7.498 1.140 RESID 69 (L): N 120.062 120.062 121.197 -1.135 RESID 69 (L): HA 3.368 3.368 3.830 -0.462 RESID 69 (L): CA 57.854 57.854 57.874 -0.020 RESID 69 (L): CB 41.385 41.385 41.420 -0.035 RESID 69 (L): H 8.972 8.972 7.376 1.596 RESID 70 (T): N 115.488 115.488 114.274 1.214 RESID 70 (T): HA 3.697 3.697 3.721 -0.024 RESID 70 (T): CA 66.558 66.558 66.102 0.456 RESID 70 (T): CB 68.396 68.396 68.555 -0.159 RESID 70 (T): H 7.855 7.855 8.187 -0.332 RESID 71 (M): N 119.627 119.627 119.694 -0.067 RESID 71 (M): HA 3.757 3.757 3.974 -0.217 RESID 71 (M): CA 58.334 58.334 58.554 -0.220 RESID 71 (M): CB 30.736 30.736 32.305 -1.569 RESID 71 (M): H 7.155 7.155 7.281 -0.126 RESID 72 (M): N 116.046 116.046 115.665 0.381 RESID 72 (M): HA 3.977 3.977 4.109 -0.132 RESID 72 (M): CA 55.138 55.138 57.559 -2.421 RESID 72 (M): CB 29.103 29.103 32.261 -3.158 RESID 72 (M): H 7.646 7.646 7.337 0.309 RESID 73 (A): N 120.685 120.685 122.366 -1.681 RESID 73 (A): HA 4.182 4.182 3.943 0.239 RESID 73 (A): CA 53.100 53.100 54.844 -1.744 RESID 73 (A): CB 19.292 19.292 17.987 1.305 RESID 73 (A): H 8.080 8.080 7.617 0.463 RESID 74 (R): N 118.501 118.501 117.816 0.685 RESID 74 (R): HA 4.188 4.188 3.994 0.194 RESID 74 (R): CA 56.977 56.977 57.895 -0.917 RESID 74 (R): CB 30.517 30.517 29.638 0.879 RESID 74 (R): H 7.367 7.367 7.801 -0.434 RESID 76 (M): HA 4.413 4.413 4.399 0.014 RESID 76 (M): CA 55.804 55.804 56.423 -0.619 RESID 76 (M): CB 33.291 33.291 32.718 0.573 RESID 77 (K): N 121.563 121.563 118.680 2.883 RESID 77 (K): HA 4.321 4.321 4.171 0.150 RESID 77 (K): CA 56.418 56.418 57.799 -1.381 RESID 77 (K): CB 33.251 33.251 33.123 0.128 RESID 77 (K): H 8.253 8.253 7.229 1.024 RESID 78 (D): N 121.953 121.953 116.818 5.135 RESID 78 (D): HA 4.618 4.618 4.695 -0.077 RESID 78 (D): CA 54.855 54.855 55.201 -0.346 RESID 78 (D): CB 41.116 41.116 41.354 -0.238 RESID 78 (D): H 8.362 8.362 7.943 0.419 RESID 79 (T): N 113.276 113.276 115.559 -2.283 RESID 79 (T): HA 4.305 4.305 4.608 -0.303 RESID 79 (T): CA 62.124 62.124 60.550 1.575 RESID 79 (T): CB 69.634 69.634 69.428 0.206 RESID 79 (T): H 8.014 8.014 8.153 -0.139 RESID 80 (D): N 122.850 122.850 122.077 0.773 RESID 80 (D): HA 4.675 4.675 4.725 -0.050 RESID 80 (D): CA 54.655 54.655 55.245 -0.591 RESID 80 (D): CB 41.424 41.424 41.993 -0.569 RESID 80 (D): H 8.316 8.316 8.561 -0.245 RESID 81 (S): N 116.864 116.864 116.360 0.504 RESID 81 (S): HA 4.429 4.429 4.130 0.299 RESID 81 (S): CA 59.337 59.337 61.934 -2.597 RESID 81 (S): CB 63.672 63.672 63.215 0.457 RESID 81 (S): H 8.391 8.391 8.549 -0.158 RESID 82 (E): N 122.561 122.561 118.284 4.277 RESID 82 (E): HA 4.073 4.073 4.251 -0.178 RESID 82 (E): CA 59.179 59.179 58.298 0.881 RESID 82 (E): CB 29.512 29.512 29.822 -0.310 RESID 82 (E): H 8.479 8.479 8.354 0.125 RESID 83 (E): N 119.348 119.348 120.214 -0.866 RESID 83 (E): HA 4.044 4.044 4.154 -0.110 RESID 83 (E): CA 59.647 59.647 59.104 0.543 RESID 83 (E): CB 29.531 29.531 29.501 0.030 RESID 83 (E): H 8.279 8.279 8.319 -0.040 RESID 84 (E): N 118.810 118.810 119.721 -0.911 RESID 84 (E): HA 4.113 4.113 4.225 -0.112 RESID 84 (E): CA 59.477 59.477 58.894 0.584 RESID 84 (E): CB 29.669 29.669 29.131 0.538 RESID 84 (E): H 8.062 8.062 8.459 -0.397 RESID 85 (I): N 122.019 122.019 119.410 2.609 RESID 85 (I): HA 3.918 3.918 4.158 -0.240 RESID 85 (I): CA 65.327 65.327 64.927 0.400 RESID 85 (I): CB 37.428 37.428 37.997 -0.569 RESID 85 (I): H 8.008 8.008 7.653 0.355 RESID 86 (R): N 121.851 121.851 119.872 1.979 RESID 86 (R): HA 4.166 4.166 4.126 0.040 RESID 86 (R): CA 60.026 60.026 59.811 0.215 RESID 86 (R): CB 29.967 29.967 30.179 -0.212 RESID 86 (R): H 8.446 8.446 7.790 0.656 RESID 87 (E): N 118.621 118.621 119.615 -0.994 RESID 87 (E): HA 4.110 4.110 3.982 0.128 RESID 87 (E): CA 59.107 59.107 59.478 -0.371 RESID 87 (E): CB 29.426 29.426 29.704 -0.278 RESID 87 (E): H 8.149 8.149 8.414 -0.265 RESID 88 (A): N 121.741 121.741 121.847 -0.106 RESID 88 (A): HA 4.025 4.025 3.623 0.402 RESID 88 (A): CA 54.986 54.986 54.810 0.176 RESID 88 (A): CB 17.724 17.724 18.083 -0.359 RESID 88 (A): H 7.880 7.880 7.613 0.267 RESID 89 (F): N 118.057 118.057 119.092 -1.035 RESID 89 (F): HA 3.149 3.149 3.754 -0.605 RESID 89 (F): CA 62.366 62.366 61.103 1.263 RESID 89 (F): CB 39.337 39.337 38.913 0.425 RESID 89 (F): H 8.463 8.463 7.791 0.672 RESID 90 (R): N 115.723 115.723 118.838 -3.115 RESID 90 (R): HA 3.892 3.892 3.843 0.049 RESID 90 (R): CA 58.888 58.888 59.078 -0.190 RESID 90 (R): CB 30.406 30.406 30.138 0.268 RESID 90 (R): H 7.775 7.775 7.589 0.186 RESID 91 (V): N 118.161 118.161 117.589 0.572 RESID 91 (V): HA 3.524 3.524 3.671 -0.147 RESID 91 (V): CA 65.596 65.596 65.114 0.482 RESID 91 (V): CB 31.544 31.544 31.523 0.021 RESID 91 (V): H 7.484 7.484 7.660 -0.176 RESID 92 (F): N 117.398 117.398 115.101 2.297 RESID 92 (F): HA 4.278 4.278 4.313 -0.035 RESID 92 (F): CA 58.681 58.681 57.514 1.167 RESID 92 (F): CB 39.854 39.854 38.622 1.232 RESID 92 (F): H 7.544 7.544 7.316 0.228 RESID 93 (D): N 117.503 117.503 120.056 -2.553 RESID 93 (D): HA 4.541 4.541 4.431 0.110 RESID 93 (D): CA 52.182 52.182 53.820 -1.638 RESID 93 (D): CB 38.427 38.427 39.505 -1.078 RESID 93 (D): H 7.963 7.963 7.589 0.374 RESID 94 (K): N 125.976 125.976 124.355 1.621 RESID 94 (K): HA 3.906 3.906 4.089 -0.183 RESID 94 (K): CA 59.062 59.062 58.017 1.045 RESID 94 (K): CB 33.033 33.033 32.469 0.564 RESID 94 (K): H 7.585 7.585 7.958 -0.373 RESID 95 (D): N 114.100 114.100 119.013 -4.913 RESID 95 (D): HA 4.554 4.554 4.497 0.057 RESID 95 (D): CA 53.066 53.066 54.072 -1.006 RESID 95 (D): CB 39.749 39.749 39.945 -0.196 RESID 95 (D): H 8.186 8.186 7.858 0.328 RESID 96 (G): N 109.383 109.383 107.287 2.096 RESID 96 (G): CA 47.148 47.148 46.021 1.127 RESID 96 (G): H 7.809 7.809 7.998 -0.189 RESID 97 (N): N 119.744 119.744 119.462 0.282 RESID 97 (N): HA 4.646 4.646 4.666 -0.020 RESID 97 (N): CA 52.655 52.655 52.768 -0.113 RESID 97 (N): CB 38.189 38.189 38.943 -0.754 RESID 97 (N): H 8.336 8.336 8.489 -0.153 RESID 98 (G): N 112.937 112.937 107.748 5.189 RESID 98 (G): CA 45.032 45.032 45.705 -0.673 RESID 98 (G): H 10.653 10.653 8.714 1.938 RESID 99 (Y): N 115.956 115.956 117.713 -1.757 RESID 99 (Y): HA 5.061 5.061 5.013 0.048 RESID 99 (Y): CA 56.189 56.189 57.541 -1.352 RESID 99 (Y): CB 43.044 43.044 42.214 0.830 RESID 99 (Y): H 7.630 7.630 8.443 -0.813 RESID 100 (I): N 127.360 127.360 124.600 2.760 RESID 100 (I): HA 4.784 4.784 4.792 -0.008 RESID 100 (I): CA 61.019 61.019 60.339 0.680 RESID 100 (I): CB 38.985 38.985 39.908 -0.923 RESID 100 (I): H 10.174 10.174 9.196 0.978 RESID 101 (S): N 124.117 124.117 122.776 1.341 RESID 101 (S): HA 4.885 4.885 5.020 -0.135 RESID 101 (S): CA 55.722 55.722 56.066 -0.344 RESID 101 (S): CB 66.631 66.631 65.956 0.675 RESID 101 (S): H 8.977 8.977 8.471 0.506 RESID 102 (A): N 123.057 123.057 122.720 0.337 RESID 102 (A): HA 3.924 3.924 4.190 -0.266 RESID 102 (A): CA 55.954 55.954 55.078 0.876 RESID 102 (A): CB 17.891 17.891 18.444 -0.552 RESID 102 (A): H 9.261 9.261 8.947 0.314 RESID 103 (A): N 118.685 118.685 121.641 -2.956 RESID 103 (A): HA 4.024 4.024 4.048 -0.024 RESID 103 (A): CA 55.219 55.219 54.775 0.444 RESID 103 (A): CB 18.315 18.315 18.555 -0.239 RESID 103 (A): H 8.271 8.271 8.004 0.267 RESID 104 (E): N 119.737 119.737 119.116 0.621 RESID 104 (E): HA 4.037 4.037 4.015 0.022 RESID 104 (E): CA 59.250 59.250 59.035 0.215 RESID 104 (E): CB 29.216 29.216 29.572 -0.356 RESID 104 (E): H 7.857 7.857 7.595 0.262 RESID 105 (L): N 122.037 122.037 120.539 1.498 RESID 105 (L): HA 4.036 4.036 3.929 0.107 RESID 105 (L): CA 58.052 58.052 57.951 0.101 RESID 105 (L): CB 42.114 42.114 41.823 0.291 RESID 105 (L): H 8.685 8.685 8.082 0.603 RESID 106 (R): N 118.484 118.484 118.284 0.200 RESID 106 (R): HA 3.708 3.708 3.851 -0.143 RESID 106 (R): CA 60.030 60.030 59.875 0.155 RESID 106 (R): CB 30.317 30.317 30.037 0.280 RESID 106 (R): H 8.682 8.682 7.608 1.074 RESID 107 (H): N 118.917 118.917 118.957 -0.040 RESID 107 (H): HA 4.296 4.296 4.294 0.002 RESID 107 (H): CA 59.842 59.842 59.488 0.354 RESID 107 (H): CB 30.576 30.576 29.745 0.831 RESID 107 (H): H 7.803 7.803 7.774 0.029 RESID 108 (V): N 119.662 119.662 118.293 1.369 RESID 108 (V): HA 3.458 3.458 3.824 -0.366 RESID 108 (V): CA 66.452 66.452 65.118 1.335 RESID 108 (V): CB 31.593 31.593 31.622 -0.029 RESID 108 (V): H 7.887 7.887 7.952 -0.065 RESID 109 (M): N 115.981 115.981 119.062 -3.081 RESID 109 (M): HA 4.296 4.296 4.236 0.060 RESID 109 (M): CA 57.062 57.062 57.762 -0.700 RESID 109 (M): H 8.128 8.128 7.684 0.444 RESID 110 (T): N 116.866 116.866 114.279 2.587 RESID 110 (T): HA 4.080 4.080 4.031 0.049 RESID 110 (T): CA 66.402 66.402 65.973 0.429 RESID 110 (T): CB 68.574 68.574 68.007 0.567 RESID 110 (T): H 8.302 8.302 8.208 0.094 RESID 111 (N): N 122.811 122.811 119.659 3.152 RESID 111 (N): HA 4.445 4.445 4.486 -0.041 RESID 111 (N): CA 55.811 55.811 55.543 0.268 RESID 111 (N): CB 37.975 37.975 38.494 -0.519 RESID 111 (N): H 7.849 7.849 7.741 0.108 RESID 112 (L): N 118.869 118.869 118.476 0.393 RESID 112 (L): HA 4.345 4.345 4.239 0.106 RESID 112 (L): CA 55.091 55.091 55.423 -0.332 RESID 112 (L): CB 42.080 42.080 42.341 -0.261 RESID 112 (L): H 7.666 7.666 7.785 -0.119 RESID 113 (G): N 107.124 107.124 106.907 0.217 RESID 113 (G): CA 45.416 45.416 44.468 0.948 RESID 113 (G): H 7.818 7.818 7.501 0.317 RESID 114 (E): N 120.113 120.113 120.459 -0.346 RESID 114 (E): HA 4.427 4.427 4.545 -0.118 RESID 114 (E): CA 54.596 54.596 54.425 0.172 RESID 114 (E): CB 30.710 30.710 31.781 -1.071 RESID 114 (E): H 7.895 7.895 7.640 0.255 RESID 115 (K): N 124.920 124.920 127.802 -2.882 RESID 115 (K): HA 4.380 4.380 4.314 0.066 RESID 115 (K): CA 55.393 55.393 56.201 -0.808 RESID 115 (K): CB 32.045 32.045 32.781 -0.736 RESID 115 (K): H 8.583 8.583 8.555 0.028 RESID 116 (L): N 124.979 124.979 125.715 -0.736 RESID 116 (L): HA 4.767 4.767 4.683 0.084 RESID 116 (L): CA 54.081 54.081 53.260 0.821 RESID 116 (L): CB 44.532 44.532 46.012 -1.480 RESID 116 (L): H 8.082 8.082 8.507 -0.425 RESID 117 (T): N 114.448 114.448 111.492 2.956 RESID 117 (T): HA 4.452 4.452 4.428 0.024 RESID 117 (T): CA 60.690 60.690 60.005 0.685 RESID 117 (T): CB 71.051 71.051 70.725 0.326 RESID 117 (T): H 9.172 9.172 8.323 0.849 RESID 118 (D): N 121.175 121.175 121.843 -0.668 RESID 118 (D): HA 4.213 4.213 4.318 -0.105 RESID 118 (D): CA 57.992 57.992 57.789 0.203 RESID 118 (D): CB 39.670 39.670 40.468 -0.798 RESID 118 (D): H 8.889 8.889 8.841 0.048 RESID 119 (E): N 119.386 119.386 118.306 1.080 RESID 119 (E): HA 4.088 4.088 4.073 0.015 RESID 119 (E): CA 60.013 60.013 59.038 0.975 RESID 119 (E): CB 29.172 29.172 29.518 -0.346 RESID 119 (E): H 8.665 8.665 8.482 0.183 RESID 120 (E): N 120.564 120.564 120.157 0.407 RESID 120 (E): HA 3.982 3.982 4.101 -0.119 RESID 120 (E): CA 59.252 59.252 58.746 0.506 RESID 120 (E): CB 30.760 30.760 29.258 1.502 RESID 120 (E): H 7.715 7.715 7.450 0.265 RESID 121 (V): N 120.955 120.955 119.401 1.554 RESID 121 (V): HA 3.456 3.456 3.616 -0.160 RESID 121 (V): CA 66.881 66.881 66.865 0.016 RESID 121 (V): CB 31.330 31.330 31.244 0.087 RESID 121 (V): H 8.050 8.050 8.005 0.045 RESID 122 (D): N 120.016 120.016 119.823 0.193 RESID 122 (D): HA 4.363 4.363 4.241 0.122 RESID 122 (D): CA 57.714 57.714 58.066 -0.352 RESID 122 (D): CB 40.453 40.453 40.825 -0.372 RESID 122 (D): H 7.980 7.980 7.771 0.209 RESID 123 (E): N 119.913 119.913 118.664 1.249 RESID 123 (E): HA 4.045 4.045 4.066 -0.021 RESID 123 (E): CA 59.305 59.305 59.019 0.286 RESID 123 (E): CB 29.279 29.279 29.436 -0.157 RESID 123 (E): H 8.033 8.033 7.955 0.078 RESID 124 (M): N 119.642 119.642 118.291 1.351 RESID 124 (M): HA 4.175 4.175 4.074 0.101 RESID 124 (M): CA 60.420 60.420 59.464 0.956 RESID 124 (M): CB 33.408 33.408 32.892 0.516 RESID 124 (M): H 7.930 7.930 7.722 0.208 RESID 125 (I): N 119.663 119.663 119.213 0.450 RESID 125 (I): HA 3.709 3.709 3.731 -0.022 RESID 125 (I): CA 64.339 64.339 64.170 0.169 RESID 125 (I): CB 36.335 36.335 36.626 -0.291 RESID 125 (I): H 8.147 8.147 8.218 -0.071 RESID 126 (R): N 118.998 118.998 118.883 0.115 RESID 126 (R): HA 4.072 4.072 3.975 0.097 RESID 126 (R): CA 59.828 59.828 59.404 0.424 RESID 126 (R): CB 30.331 30.331 30.284 0.047 RESID 126 (R): H 8.431 8.431 8.195 0.236 RESID 127 (E): N 116.058 116.058 118.406 -2.348 RESID 127 (E): HA 3.984 3.984 4.164 -0.180 RESID 127 (E): CA 58.805 58.805 58.514 0.291 RESID 127 (E): CB 29.806 29.806 29.604 0.202 RESID 127 (E): H 7.899 7.899 7.710 0.189 RESID 128 (A): N 117.702 117.702 118.878 -1.176 RESID 128 (A): HA 4.453 4.453 4.264 0.189 RESID 128 (A): CA 51.720 51.720 52.728 -1.008 RESID 128 (A): CB 22.386 22.386 19.709 2.677 RESID 128 (A): H 7.222 7.222 7.472 -0.250 RESID 129 (D): N 117.996 117.996 119.681 -1.685 RESID 129 (D): HA 4.497 4.497 4.758 -0.261 RESID 129 (D): CA 54.336 54.336 53.754 0.582 RESID 129 (D): CB 40.682 40.682 39.646 1.036 RESID 129 (D): H 7.947 7.947 7.933 0.014 RESID 130 (I): N 128.199 128.199 124.321 3.878 RESID 130 (I): HA 3.908 3.908 3.855 0.053 RESID 130 (I): CA 63.433 63.433 63.451 -0.018 RESID 130 (I): CB 38.738 38.738 38.489 0.249 RESID 130 (I): H 8.399 8.399 7.967 0.432 RESID 131 (D): N 116.628 116.628 117.545 -0.917 RESID 131 (D): HA 4.513 4.513 4.495 0.018 RESID 131 (D): CA 53.828 53.828 53.868 -0.040 RESID 131 (D): CB 39.989 39.989 40.344 -0.356 RESID 131 (D): H 8.258 8.258 7.901 0.357 RESID 132 (G): N 108.616 108.616 108.472 0.144 RESID 132 (G): CA 47.527 47.527 46.012 1.515 RESID 132 (G): H 7.559 7.559 7.687 -0.128 RESID 133 (D): N 120.901 120.901 119.965 0.936 RESID 133 (D): HA 4.478 4.478 4.567 -0.089 RESID 133 (D): CA 53.653 53.653 53.683 -0.030 RESID 133 (D): CB 40.271 40.271 41.422 -1.151 RESID 133 (D): H 8.340 8.340 8.761 -0.421 RESID 134 (G): N 112.918 112.918 109.033 3.885 RESID 134 (G): CA 45.868 45.868 45.024 0.844 RESID 134 (G): H 10.366 10.366 8.858 1.508 RESID 135 (Q): N 115.297 115.297 117.632 -2.335 RESID 135 (Q): HA 4.917 4.917 4.660 0.257 RESID 135 (Q): CA 53.227 53.227 54.904 -1.677 RESID 135 (Q): CB 32.342 32.342 33.604 -1.262 RESID 135 (Q): H 8.012 8.012 8.505 -0.493 RESID 136 (V): N 125.463 125.463 121.627 3.836 RESID 136 (V): HA 5.218 5.218 5.111 0.107 RESID 136 (V): CA 61.663 61.663 60.753 0.910 RESID 136 (V): CB 33.758 33.758 33.161 0.597 RESID 136 (V): H 9.133 9.133 8.762 0.371 RESID 137 (N): N 129.402 129.402 125.914 3.488 RESID 137 (N): HA 5.299 5.299 4.671 0.628 RESID 137 (N): CA 51.026 51.026 50.659 0.367 RESID 137 (N): CB 38.285 38.285 39.941 -1.656 RESID 137 (N): H 9.634 9.634 8.640 0.994 RESID 138 (Y): N 118.585 118.585 121.883 -3.298 RESID 138 (Y): HA 3.342 3.342 3.215 0.127 RESID 138 (Y): CA 62.517 62.517 62.931 -0.414 RESID 138 (Y): CB 37.696 37.696 38.185 -0.489 RESID 138 (Y): H 8.400 8.400 8.650 -0.250 RESID 139 (E): N 118.692 118.692 118.491 0.201 RESID 139 (E): HA 3.618 3.618 3.686 -0.068 RESID 139 (E): CA 60.314 60.314 59.895 0.418 RESID 139 (E): CB 29.000 29.000 29.034 -0.034 RESID 139 (E): H 8.095 8.095 8.755 -0.660 RESID 140 (E): N 119.980 119.980 119.000 0.980 RESID 140 (E): HA 3.905 3.905 4.100 -0.195 RESID 140 (E): CA 58.532 58.532 58.744 -0.212 RESID 140 (E): CB 29.707 29.707 29.811 -0.104 RESID 140 (E): H 8.759 8.759 8.247 0.512 RESID 141 (F): N 123.408 123.408 121.380 2.028 RESID 141 (F): HA 3.731 3.731 4.236 -0.505 RESID 141 (F): CA 61.983 61.983 61.387 0.596 RESID 141 (F): CB 40.173 40.173 39.443 0.730 RESID 141 (F): H 8.639 8.639 8.279 0.360 RESID 142 (V): N 119.839 119.839 120.414 -0.575 RESID 142 (V): HA 3.044 3.044 3.388 -0.344 RESID 142 (V): CA 67.118 67.118 66.920 0.198 RESID 142 (V): CB 31.515 31.515 31.193 0.322 RESID 142 (V): H 8.781 8.781 8.494 0.287 RESID 143 (Q): N 118.240 118.240 117.906 0.334 RESID 143 (Q): HA 3.802 3.802 3.859 -0.057 RESID 143 (Q): CA 58.817 58.817 58.708 0.109 RESID 143 (Q): CB 28.175 28.175 28.536 -0.361 RESID 143 (Q): H 7.491 7.491 7.448 0.043 RESID 144 (M): N 116.028 116.028 118.708 -2.680 RESID 144 (M): HA 4.145 4.145 4.074 0.071 RESID 144 (M): CA 55.939 55.939 58.007 -2.068 RESID 144 (M): CB 31.345 31.345 32.420 -1.075 RESID 144 (M): H 7.176 7.176 7.243 -0.067 RESID 145 (M): N 116.272 116.272 118.509 -2.237 RESID 145 (M): HA 4.301 4.301 4.125 0.176 RESID 145 (M): CA 55.416 55.416 58.101 -2.685 RESID 145 (M): CB 32.831 32.831 33.048 -0.217 RESID 145 (M): H 7.831 7.831 7.841 -0.010 RESID 146 (T): N 110.389 110.389 112.949 -2.560 RESID 146 (T): HA 4.308 4.308 4.436 -0.128 RESID 146 (T): CA 61.942 61.942 61.092 0.850 RESID 146 (T): CB 70.244 70.244 68.507 1.737 RESID 146 (T): H 7.474 7.474 7.658 -0.184 RESID 147 (A): N 126.864 126.864 124.303 2.561 RESID 147 (A): HA 4.208 4.208 4.166 0.042 RESID 147 (A): CA 52.998 52.998 53.163 -0.165 RESID 147 (A): CB 19.116 19.116 19.977 -0.861 RESID 147 (A): H 7.622 7.622 7.354 0.268 N HA C CA CB H RESID 3 (Q): 1.512 0.022 ----- -0.958 0.260 -0.085 RESID 4 (L): 4.780 0.100 ----- -0.065 0.001 0.400 RESID 5 (T): 0.684 -0.037 ----- 0.226 -0.365 0.699 RESID 6 (E): -0.804 -0.080 ----- -0.275 -0.389 0.171 RESID 7 (E): 1.465 0.049 ----- 0.734 -0.228 0.396 RESID 8 (Q): 1.254 -0.177 ----- 0.539 0.814 0.122 RESID 9 (I): -1.296 -0.238 ----- 1.298 -0.111 -0.270 RESID 10 (A): -0.171 0.072 ----- 0.053 -0.197 -0.352 RESID 11 (E): 0.680 0.009 ----- 0.469 -0.185 0.189 RESID 12 (F): 0.843 0.522 ----- -1.007 -1.048 0.981 RESID 13 (K): 2.869 -0.166 ----- -0.454 -0.677 0.449 RESID 14 (E): 2.900 -0.007 ----- 0.470 -0.112 0.009 RESID 15 (A): 0.602 0.077 ----- 0.218 -0.534 0.170 RESID 16 (F): -0.638 -0.392 ----- 0.959 0.831 0.878 RESID 17 (S): 0.931 -0.042 ----- -0.432 -0.152 0.242 RESID 18 (L): 1.299 -0.076 ----- 0.666 -0.388 0.083 RESID 19 (F): -0.890 -0.183 ----- -0.160 2.154 -0.216 RESID 20 (D): -2.291 0.231 ----- -1.927 -0.602 -0.131 RESID 21 (K): 0.378 -0.049 ----- 0.440 0.120 -0.366 RESID 22 (D): -0.761 0.078 ----- -0.915 -0.659 -0.229 RESID 23 (G): 0.343 ----- ----- 0.968 ----- 0.011 RESID 24 (D): 1.258 -0.013 ----- 0.065 -1.051 0.155 RESID 25 (G): 3.506 ----- ----- 0.129 ----- 1.555 RESID 26 (T): -0.960 0.014 ----- -0.260 1.041 -0.212 RESID 27 (I): -0.403 0.003 ----- 0.433 1.104 0.897 RESID 28 (T): -0.859 -0.110 ----- -0.459 0.754 -0.550 RESID 29 (T): -0.563 -0.245 ----- -0.389 -0.789 0.515 RESID 30 (K): -0.812 0.079 ----- -0.400 0.280 -0.236 RESID 31 (E): 2.330 -0.009 ----- -0.059 0.106 0.015 RESID 32 (L): 0.111 -0.101 ----- 0.593 0.624 0.886 RESID 33 (G): 0.999 ----- ----- 1.036 ----- 0.773 RESID 34 (T): -1.137 0.046 ----- -0.202 -0.226 -0.022 RESID 35 (V): 1.065 0.079 ----- -0.454 -0.168 0.190 RESID 36 (M): 0.069 -0.194 ----- 1.409 -0.733 0.760 RESID 37 (R): 0.638 0.588 ----- -0.424 -0.219 0.741 RESID 38 (S): 4.174 0.123 ----- 0.805 -0.069 0.139 RESID 39 (L): 0.558 0.127 ----- -0.839 -0.320 -0.036 RESID 40 (G): 1.328 ----- ----- 1.121 ----- 0.158 RESID 41 (Q): -1.132 -0.055 ----- -0.102 -1.767 0.059 RESID 42 (N): -6.126 0.154 ----- 1.114 -0.334 -0.111 RESID 43 (P): ----- -0.098 ----- -0.588 -0.876 ----- RESID 44 (T): 0.781 -0.094 ----- 0.841 -1.066 0.536 RESID 45 (E): -3.818 0.070 ----- -0.113 ----- -0.295 RESID 46 (A): -0.104 -0.116 ----- 0.419 -0.024 0.074 RESID 47 (E): -1.246 0.009 ----- -0.287 0.155 -0.202 RESID 48 (L): 0.337 0.174 ----- -0.375 0.782 -0.498 RESID 49 (Q): 0.032 -0.091 ----- -0.732 0.192 0.636 RESID 50 (D): -0.682 0.007 ----- 0.579 -0.069 0.312 RESID 51 (M): -0.826 0.042 ----- -0.381 0.172 0.305 RESID 52 (I): -1.181 0.051 ----- -1.194 -0.443 -0.410 RESID 53 (N): 1.208 -0.053 ----- 0.105 0.038 0.354 RESID 54 (E): -2.996 -0.080 ----- 0.169 0.996 -0.818 RESID 55 (V): 0.977 -0.074 ----- 1.146 1.948 -0.304 RESID 56 (D): -0.592 -0.406 ----- 0.661 0.161 -0.008 RESID 57 (A): 1.284 0.054 ----- 0.561 -0.249 -0.403 RESID 58 (D): -2.321 0.042 ----- -0.740 -0.858 -0.154 RESID 59 (G): -0.650 ----- ----- 1.238 ----- -0.363 RESID 60 (N): 0.593 -0.125 ----- 0.468 -2.349 -0.489 RESID 61 (G): 3.239 ----- ----- 0.076 ----- 1.480 RESID 62 (T): -1.113 -0.388 ----- -0.135 -0.149 -0.637 RESID 63 (I): -0.125 0.463 ----- -1.740 0.819 0.060 RESID 64 (D): -0.047 0.448 ----- -1.538 0.638 0.952 RESID 65 (F): -1.622 0.530 ----- 1.538 -0.789 0.253 RESID 66 (P): ----- 0.235 ----- 2.016 0.109 ----- RESID 67 (E): -0.971 0.013 ----- -0.715 0.918 0.237 RESID 68 (F): 4.640 -0.503 ----- 0.550 1.206 1.140 RESID 69 (L): -1.135 -0.462 ----- -0.020 -0.035 1.596 RESID 70 (T): 1.214 -0.024 ----- 0.456 -0.159 -0.332 RESID 71 (M): -0.067 -0.217 ----- -0.220 -1.569 -0.126 RESID 72 (M): 0.381 -0.132 ----- -2.421 -3.158 0.309 RESID 73 (A): -1.681 0.239 ----- -1.744 1.305 0.463 RESID 74 (R): 0.685 0.194 ----- -0.917 0.879 -0.434 RESID 76 (M): ----- 0.014 ----- -0.619 0.573 ----- RESID 77 (K): 2.883 0.150 ----- -1.381 0.128 1.024 RESID 78 (D): 5.135 -0.077 ----- -0.346 -0.238 0.419 RESID 79 (T): -2.283 -0.303 ----- 1.575 0.206 -0.139 RESID 80 (D): 0.773 -0.050 ----- -0.591 -0.569 -0.245 RESID 81 (S): 0.504 0.299 ----- -2.597 0.457 -0.158 RESID 82 (E): 4.277 -0.178 ----- 0.881 -0.310 0.125 RESID 83 (E): -0.866 -0.110 ----- 0.543 0.030 -0.040 RESID 84 (E): -0.911 -0.112 ----- 0.584 0.538 -0.397 RESID 85 (I): 2.609 -0.240 ----- 0.400 -0.569 0.355 RESID 86 (R): 1.979 0.040 ----- 0.215 -0.212 0.656 RESID 87 (E): -0.994 0.128 ----- -0.371 -0.278 -0.265 RESID 88 (A): -0.106 0.402 ----- 0.176 -0.359 0.267 RESID 89 (F): -1.035 -0.605 ----- 1.263 0.425 0.672 RESID 90 (R): -3.115 0.049 ----- -0.190 0.268 0.186 RESID 91 (V): 0.572 -0.147 ----- 0.482 0.021 -0.176 RESID 92 (F): 2.297 -0.035 ----- 1.167 1.232 0.228 RESID 93 (D): -2.553 0.110 ----- -1.638 -1.078 0.374 RESID 94 (K): 1.621 -0.183 ----- 1.045 0.564 -0.373 RESID 95 (D): -4.913 0.057 ----- -1.006 -0.196 0.328 RESID 96 (G): 2.096 ----- ----- 1.127 ----- -0.189 RESID 97 (N): 0.282 -0.020 ----- -0.113 -0.754 -0.153 RESID 98 (G): 5.189 ----- ----- -0.673 ----- 1.938 RESID 99 (Y): -1.757 0.048 ----- -1.352 0.830 -0.813 RESID 100 (I): 2.760 -0.008 ----- 0.680 -0.923 0.978 RESID 101 (S): 1.341 -0.135 ----- -0.344 0.675 0.506 RESID 102 (A): 0.337 -0.266 ----- 0.876 -0.552 0.314 RESID 103 (A): -2.956 -0.024 ----- 0.444 -0.239 0.267 RESID 104 (E): 0.621 0.022 ----- 0.215 -0.356 0.262 RESID 105 (L): 1.498 0.107 ----- 0.101 0.291 0.603 RESID 106 (R): 0.200 -0.143 ----- 0.155 0.280 1.074 RESID 107 (H): -0.040 0.002 ----- 0.354 0.831 0.029 RESID 108 (V): 1.369 -0.366 ----- 1.335 -0.029 -0.065 RESID 109 (M): -3.081 0.060 ----- -0.700 ----- 0.444 RESID 110 (T): 2.587 0.049 ----- 0.429 0.567 0.094 RESID 111 (N): 3.152 -0.041 ----- 0.268 -0.519 0.108 RESID 112 (L): 0.393 0.106 ----- -0.332 -0.261 -0.119 RESID 113 (G): 0.217 ----- ----- 0.948 ----- 0.317 RESID 114 (E): -0.346 -0.118 ----- 0.172 -1.071 0.255 RESID 115 (K): -2.882 0.066 ----- -0.808 -0.736 0.028 RESID 116 (L): -0.736 0.084 ----- 0.821 -1.480 -0.425 RESID 117 (T): 2.956 0.024 ----- 0.685 0.326 0.849 RESID 118 (D): -0.668 -0.105 ----- 0.203 -0.798 0.048 RESID 119 (E): 1.080 0.015 ----- 0.975 -0.346 0.183 RESID 120 (E): 0.407 -0.119 ----- 0.506 1.502 0.265 RESID 121 (V): 1.554 -0.160 ----- 0.016 0.087 0.045 RESID 122 (D): 0.193 0.122 ----- -0.352 -0.372 0.209 RESID 123 (E): 1.249 -0.021 ----- 0.286 -0.157 0.078 RESID 124 (M): 1.351 0.101 ----- 0.956 0.516 0.208 RESID 125 (I): 0.450 -0.022 ----- 0.169 -0.291 -0.071 RESID 126 (R): 0.115 0.097 ----- 0.424 0.047 0.236 RESID 127 (E): -2.348 -0.180 ----- 0.291 0.202 0.189 RESID 128 (A): -1.176 0.189 ----- -1.008 2.677 -0.250 RESID 129 (D): -1.685 -0.261 ----- 0.582 1.036 0.014 RESID 130 (I): 3.878 0.053 ----- -0.018 0.249 0.432 RESID 131 (D): -0.917 0.018 ----- -0.040 -0.356 0.357 RESID 132 (G): 0.144 ----- ----- 1.515 ----- -0.128 RESID 133 (D): 0.936 -0.089 ----- -0.030 -1.151 -0.421 RESID 134 (G): 3.885 ----- ----- 0.844 ----- 1.508 RESID 135 (Q): -2.335 0.257 ----- -1.677 -1.262 -0.493 RESID 136 (V): 3.836 0.107 ----- 0.910 0.597 0.371 RESID 137 (N): 3.488 0.628 ----- 0.367 -1.656 0.994 RESID 138 (Y): -3.298 0.127 ----- -0.414 -0.489 -0.250 RESID 139 (E): 0.201 -0.068 ----- 0.418 -0.034 -0.660 RESID 140 (E): 0.980 -0.195 ----- -0.212 -0.104 0.512 RESID 141 (F): 2.028 -0.505 ----- 0.596 0.730 0.360 RESID 142 (V): -0.575 -0.344 ----- 0.198 0.322 0.287 RESID 143 (Q): 0.334 -0.057 ----- 0.109 -0.361 0.043 RESID 144 (M): -2.680 0.071 ----- -2.068 -1.075 -0.067 RESID 145 (M): -2.237 0.176 ----- -2.685 -0.217 -0.010 RESID 146 (T): -2.560 -0.128 ----- 0.850 1.737 -0.184 RESID 147 (A): 2.561 0.042 ----- -0.165 -0.861 0.268 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 141 Average Difference: -0.278 +/- 2.003 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 156 Average Difference: -0.008 +/- 0.219 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: 0.873 ppm Count: 145 Average Difference: -0.054 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.822 ppm Count: 132 Average Difference: 0.056 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 141 Average Difference: -0.179 +/- 0.492 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.400 0.240 RESID 2 (D): CA 54.613 54.613 55.193 -0.580 RESID 2 (D): CB 41.351 41.351 41.021 0.330 RESID 3 (Q): N 120.300 120.300 118.017 2.283 RESID 3 (Q): HA 4.373 4.373 3.992 0.381 RESID 3 (Q): CA 55.498 55.498 57.638 -2.140 RESID 3 (Q): CB 29.778 29.778 27.985 1.793 RESID 3 (Q): H 8.388 8.388 8.325 0.063 RESID 4 (L): N 123.525 123.525 120.597 2.928 RESID 4 (L): HA 4.687 4.687 4.680 0.007 RESID 4 (L): CA 54.359 54.359 54.183 0.176 RESID 4 (L): CB 43.653 43.653 43.588 0.065 RESID 4 (L): H 8.299 8.299 7.921 0.378 RESID 5 (T): N 113.299 113.299 111.158 2.141 RESID 5 (T): HA 4.476 4.476 4.516 -0.040 RESID 5 (T): CA 60.463 60.463 59.869 0.594 RESID 5 (T): CB 71.250 71.250 71.161 0.089 RESID 5 (T): H 8.651 8.651 8.047 0.604 RESID 6 (E): N 120.620 120.620 121.595 -0.975 RESID 6 (E): HA 3.975 3.975 4.011 -0.036 RESID 6 (E): CA 59.935 59.935 60.425 -0.490 RESID 6 (E): CB 29.199 29.199 29.650 -0.451 RESID 6 (E): H 9.014 9.014 8.854 0.160 RESID 7 (E): N 119.586 119.586 118.497 1.089 RESID 7 (E): HA 4.068 4.068 4.022 0.046 RESID 7 (E): CA 59.943 59.943 58.963 0.980 RESID 7 (E): CB 29.078 29.078 29.489 -0.411 RESID 7 (E): H 8.713 8.713 8.108 0.605 RESID 8 (Q): N 120.413 120.413 119.162 1.251 RESID 8 (Q): HA 3.825 3.825 4.160 -0.335 RESID 8 (Q): CA 58.775 58.775 58.510 0.265 RESID 8 (Q): CB 29.460 29.460 28.706 0.754 RESID 8 (Q): H 7.719 7.719 7.961 -0.242 RESID 9 (I): N 119.362 119.362 121.069 -1.707 RESID 9 (I): HA 3.668 3.668 3.968 -0.300 RESID 9 (I): CA 66.235 66.235 64.877 1.358 RESID 9 (I): CB 37.821 37.821 37.746 0.075 RESID 9 (I): H 8.267 8.267 7.669 0.598 RESID 10 (A): N 121.321 121.321 121.516 -0.195 RESID 10 (A): HA 4.118 4.118 3.961 0.157 RESID 10 (A): CA 55.397 55.397 55.640 -0.243 RESID 10 (A): CB 17.796 17.796 18.121 -0.325 RESID 10 (A): H 8.023 8.023 8.597 -0.574 RESID 11 (E): N 119.865 119.865 119.398 0.467 RESID 11 (E): HA 4.141 4.141 4.131 0.010 RESID 11 (E): CA 59.411 59.411 58.507 0.904 RESID 11 (E): CB 29.208 29.208 29.466 -0.258 RESID 11 (E): H 7.761 7.761 7.668 0.093 RESID 12 (F): N 119.971 119.971 119.541 0.430 RESID 12 (F): HA 5.023 5.023 4.283 0.740 RESID 12 (F): CA 58.712 58.712 61.218 -2.506 RESID 12 (F): CB 37.517 37.517 38.897 -1.380 RESID 12 (F): H 8.479 8.479 7.769 0.710 RESID 13 (K): N 123.604 123.604 119.493 4.111 RESID 13 (K): HA 3.974 3.974 4.168 -0.194 RESID 13 (K): CA 59.956 59.956 60.465 -0.509 RESID 13 (K): CB 31.778 31.778 32.269 -0.491 RESID 13 (K): H 9.222 9.222 8.815 0.407 RESID 14 (E): N 120.976 120.976 118.665 2.311 RESID 14 (E): HA 4.113 4.113 4.185 -0.072 RESID 14 (E): CA 59.562 59.562 59.209 0.353 RESID 14 (E): CB 29.415 29.415 29.496 -0.081 RESID 14 (E): H 7.924 7.924 7.955 -0.031 RESID 15 (A): N 122.303 122.303 121.608 0.695 RESID 15 (A): HA 4.324 4.324 4.256 0.068 RESID 15 (A): CA 55.138 55.138 54.770 0.368 RESID 15 (A): CB 18.002 18.002 18.480 -0.478 RESID 15 (A): H 7.990 7.990 7.604 0.386 RESID 16 (F): N 119.011 119.011 120.248 -1.237 RESID 16 (F): HA 3.270 3.270 3.954 -0.684 RESID 16 (F): CA 61.988 61.988 60.664 1.323 RESID 16 (F): CB 39.906 39.906 39.636 0.270 RESID 16 (F): H 8.666 8.666 7.870 0.796 RESID 17 (S): N 113.988 113.988 115.631 -1.643 RESID 17 (S): HA 4.086 4.086 3.950 0.136 RESID 17 (S): CA 61.532 61.532 61.411 0.121 RESID 17 (S): CB 62.921 62.921 63.244 -0.323 RESID 17 (S): H 8.202 8.202 8.032 0.170 RESID 18 (L): N 120.913 120.913 120.708 0.205 RESID 18 (L): HA 3.950 3.950 4.010 -0.060 RESID 18 (L): CA 57.487 57.487 57.052 0.435 RESID 18 (L): CB 41.523 41.523 41.856 -0.333 RESID 18 (L): H 7.280 7.280 7.406 -0.126 RESID 19 (F): N 113.613 113.613 114.479 -0.866 RESID 19 (F): HA 4.032 4.032 4.214 -0.182 RESID 19 (F): CA 59.406 59.406 59.574 -0.168 RESID 19 (F): CB 41.557 41.557 39.445 2.112 RESID 19 (F): H 7.070 7.070 7.310 -0.240 RESID 20 (D): N 117.393 117.393 119.439 -2.046 RESID 20 (D): HA 4.593 4.593 4.480 0.113 RESID 20 (D): CA 52.468 52.468 53.642 -1.174 RESID 20 (D): CB 39.296 39.296 39.950 -0.654 RESID 20 (D): H 7.790 7.790 7.409 0.381 RESID 21 (K): N 124.292 124.292 124.921 -0.629 RESID 21 (K): HA 3.978 3.978 4.037 -0.059 RESID 21 (K): CA 58.320 58.320 58.370 -0.049 RESID 21 (K): CB 32.673 32.673 32.551 0.122 RESID 21 (K): H 7.707 7.707 8.133 -0.426 RESID 22 (D): N 114.139 114.139 115.646 -1.507 RESID 22 (D): HA 4.580 4.580 4.553 0.027 RESID 22 (D): CA 52.791 52.791 53.550 -0.759 RESID 22 (D): CB 39.565 39.565 40.129 -0.564 RESID 22 (D): H 8.025 8.025 8.190 -0.165 RESID 23 (G): N 109.378 109.378 108.959 0.419 RESID 23 (G): CA 47.216 47.216 46.281 0.935 RESID 23 (G): H 7.661 7.661 7.658 0.003 RESID 24 (D): N 121.022 121.022 119.778 1.244 RESID 24 (D): HA 4.515 4.515 4.514 0.001 RESID 24 (D): CA 53.678 53.678 53.568 0.110 RESID 24 (D): CB 40.503 40.503 41.585 -1.082 RESID 24 (D): H 8.466 8.466 8.335 0.131 RESID 25 (G): N 112.810 112.810 109.248 3.562 RESID 25 (G): CA 45.346 45.346 45.307 0.039 RESID 25 (G): H 10.507 10.507 9.160 1.347 RESID 26 (T): N 112.094 112.094 113.600 -1.506 RESID 26 (T): HA 5.431 5.431 5.170 0.261 RESID 26 (T): CA 59.576 59.576 60.349 -0.773 RESID 26 (T): CB 72.730 72.730 71.424 1.306 RESID 26 (T): H 8.191 8.191 8.353 -0.162 RESID 27 (I): N 126.447 126.447 127.866 -1.419 RESID 27 (I): HA 4.767 4.767 4.731 0.036 RESID 27 (I): CA 61.130 61.130 60.241 0.889 RESID 27 (I): CB 39.988 39.988 38.194 1.794 RESID 27 (I): H 9.845 9.845 9.014 0.831 RESID 28 (T): N 116.315 116.315 119.341 -3.026 RESID 28 (T): HA 4.894 4.894 4.849 0.045 RESID 28 (T): CA 59.217 59.217 59.843 -0.626 RESID 28 (T): CB 72.480 72.480 71.195 1.285 RESID 28 (T): H 8.322 8.322 9.338 -1.016 RESID 29 (T): N 112.270 112.270 112.690 -0.420 RESID 29 (T): HA 3.790 3.790 4.084 -0.294 RESID 29 (T): CA 66.207 66.207 66.141 0.066 RESID 29 (T): CB 67.737 67.737 68.283 -0.546 RESID 29 (T): H 9.251 9.251 8.832 0.419 RESID 30 (K): N 121.127 121.127 121.881 -0.754 RESID 30 (K): HA 4.118 4.118 4.188 -0.070 RESID 30 (K): CA 59.257 59.257 59.076 0.181 RESID 30 (K): CB 32.533 32.533 32.227 0.306 RESID 30 (K): H 7.569 7.569 7.545 0.024 RESID 31 (E): N 121.876 121.876 120.281 1.595 RESID 31 (E): HA 4.016 4.016 4.102 -0.086 RESID 31 (E): CA 59.457 59.457 59.123 0.334 RESID 31 (E): CB 29.551 29.551 29.724 -0.173 RESID 31 (E): H 7.715 7.715 7.617 0.098 RESID 32 (L): N 120.674 120.674 120.748 -0.074 RESID 32 (L): HA 4.194 4.194 4.264 -0.070 RESID 32 (L): CA 58.187 58.187 57.291 0.896 RESID 32 (L): CB 42.156 42.156 42.106 0.050 RESID 32 (L): H 8.592 8.592 8.629 -0.037 RESID 33 (G): N 106.859 106.859 105.320 1.539 RESID 33 (G): CA 48.227 48.227 47.671 0.556 RESID 33 (G): H 8.861 8.861 8.324 0.537 RESID 34 (T): N 118.512 118.512 118.637 -0.125 RESID 34 (T): HA 3.935 3.935 4.083 -0.148 RESID 34 (T): CA 66.964 66.964 66.868 0.096 RESID 34 (T): CB 68.610 68.610 68.577 0.033 RESID 34 (T): H 7.965 7.965 7.530 0.435 RESID 35 (V): N 122.456 122.456 121.780 0.676 RESID 35 (V): HA 3.571 3.571 3.509 0.062 RESID 35 (V): CA 66.559 66.559 67.176 -0.617 RESID 35 (V): CB 31.531 31.531 31.742 -0.211 RESID 35 (V): H 7.532 7.532 7.431 0.101 RESID 36 (M): N 118.015 118.015 115.502 2.513 RESID 36 (M): HA 3.899 3.899 4.244 -0.345 RESID 36 (M): CA 60.156 60.156 58.714 1.442 RESID 36 (M): CB 31.731 31.731 32.061 -0.330 RESID 36 (M): H 8.525 8.525 8.008 0.517 RESID 37 (R): N 119.604 119.604 121.265 -1.661 RESID 37 (R): HA 4.781 4.781 4.126 0.655 RESID 37 (R): CA 59.256 59.256 59.352 -0.096 RESID 37 (R): CB 29.613 29.613 29.992 -0.379 RESID 37 (R): H 8.579 8.579 8.086 0.493 RESID 38 (S): N 119.543 119.543 115.553 3.990 RESID 38 (S): HA 4.396 4.396 4.339 0.057 RESID 38 (S): CA 61.758 61.758 60.864 0.894 RESID 38 (S): CB 62.691 62.691 63.035 -0.344 RESID 38 (S): H 7.939 7.939 7.859 0.080 RESID 39 (L): N 120.454 120.454 120.404 0.050 RESID 39 (L): HA 4.441 4.441 4.508 -0.067 RESID 39 (L): CA 54.616 54.616 54.895 -0.279 RESID 39 (L): CB 42.130 42.130 42.440 -0.310 RESID 39 (L): H 7.394 7.394 7.644 -0.250 RESID 40 (G): N 107.378 107.378 106.589 0.789 RESID 40 (G): CA 45.615 45.615 44.581 1.034 RESID 40 (G): H 7.897 7.897 7.520 0.377 RESID 41 (Q): N 118.330 118.330 120.294 -1.964 RESID 41 (Q): HA 4.501 4.501 4.518 -0.017 RESID 41 (Q): CA 54.318 54.318 54.408 -0.090 RESID 41 (Q): CB 30.494 30.494 29.846 0.648 RESID 41 (Q): H 7.883 7.883 7.894 -0.011 RESID 42 (N): N 116.488 116.488 122.597 -6.109 RESID 42 (N): HA 5.212 5.212 5.045 0.167 RESID 42 (N): CA 51.128 51.128 49.880 1.248 RESID 42 (N): CB 39.171 39.171 39.091 0.080 RESID 42 (N): H 8.697 8.697 8.534 0.163 RESID 43 (P): HA 4.784 4.784 4.592 0.192 RESID 43 (P): CA 62.322 62.322 62.622 -0.300 RESID 43 (P): CB 32.278 32.278 32.713 -0.435 RESID 44 (T): N 112.452 112.452 112.454 -0.002 RESID 44 (T): HA 4.461 4.461 4.417 0.044 RESID 44 (T): CA 60.411 60.411 60.889 -0.478 RESID 44 (T): CB 71.068 71.068 71.091 -0.023 RESID 44 (T): H 8.678 8.678 8.264 0.414 RESID 45 (E): N 120.954 120.954 123.121 -2.167 RESID 45 (E): HA 4.010 4.010 3.927 0.083 RESID 45 (E): CA 59.883 59.883 59.752 0.131 RESID 45 (E): H 8.803 8.803 8.935 -0.132 RESID 46 (A): N 120.643 120.643 121.507 -0.864 RESID 46 (A): HA 4.117 4.117 4.173 -0.056 RESID 46 (A): CA 55.013 55.013 54.484 0.529 RESID 46 (A): CB 18.173 18.173 17.968 0.204 RESID 46 (A): H 8.272 8.272 8.286 -0.014 RESID 47 (E): N 119.059 119.059 120.047 -0.988 RESID 47 (E): HA 4.035 4.035 4.078 -0.043 RESID 47 (E): CA 59.163 59.163 58.956 0.207 RESID 47 (E): CB 29.926 29.926 29.692 0.234 RESID 47 (E): H 7.686 7.686 7.563 0.123 RESID 48 (L): N 119.848 119.848 119.913 -0.065 RESID 48 (L): HA 4.025 4.025 3.960 0.065 RESID 48 (L): CA 57.841 57.841 58.200 -0.359 RESID 48 (L): CB 42.430 42.430 41.973 0.457 RESID 48 (L): H 8.036 8.036 8.454 -0.418 RESID 49 (Q): N 118.226 118.226 117.922 0.304 RESID 49 (Q): HA 3.803 3.803 3.976 -0.173 RESID 49 (Q): CA 58.561 58.561 58.500 0.061 RESID 49 (Q): CB 28.242 28.242 27.884 0.358 RESID 49 (Q): H 8.323 8.323 7.842 0.481 RESID 50 (D): N 119.928 119.928 120.896 -0.968 RESID 50 (D): HA 4.398 4.398 4.345 0.053 RESID 50 (D): CA 57.609 57.609 57.207 0.402 RESID 50 (D): CB 40.633 40.633 40.774 -0.141 RESID 50 (D): H 8.147 8.147 7.743 0.404 RESID 51 (M): N 117.796 117.796 115.544 2.252 RESID 51 (M): HA 4.050 4.050 4.264 -0.214 RESID 51 (M): CA 59.555 59.555 58.802 0.753 RESID 51 (M): CB 32.846 32.846 32.647 0.199 RESID 51 (M): H 7.814 7.814 7.468 0.346 RESID 52 (I): N 118.474 118.474 120.336 -1.862 RESID 52 (I): HA 3.599 3.599 3.581 0.018 RESID 52 (I): CA 64.106 64.106 65.021 -0.915 RESID 52 (I): CB 37.059 37.059 37.536 -0.477 RESID 52 (I): H 7.685 7.685 7.779 -0.094 RESID 53 (N): N 118.591 118.591 117.663 0.928 RESID 53 (N): HA 4.417 4.417 4.581 -0.164 RESID 53 (N): CA 55.905 55.905 55.475 0.430 RESID 53 (N): CB 37.991 37.991 38.039 -0.048 RESID 53 (N): H 8.786 8.786 8.495 0.291 RESID 54 (E): N 115.327 115.327 117.095 -1.768 RESID 54 (E): HA 4.048 4.048 4.225 -0.177 RESID 54 (E): CA 59.077 59.077 58.178 0.898 RESID 54 (E): CB 30.925 30.925 29.947 0.978 RESID 54 (E): H 7.368 7.368 7.596 -0.228 RESID 55 (V): N 111.285 111.285 110.755 0.530 RESID 55 (V): HA 4.227 4.227 4.193 0.034 RESID 55 (V): CA 60.832 60.832 61.579 -0.747 RESID 55 (V): CB 33.316 33.316 32.248 1.068 RESID 55 (V): H 7.133 7.133 7.143 -0.010 RESID 56 (D): N 121.291 121.291 121.574 -0.283 RESID 56 (D): HA 4.468 4.468 4.814 -0.346 RESID 56 (D): CA 53.700 53.700 53.589 0.111 RESID 56 (D): CB 40.583 40.583 40.503 0.080 RESID 56 (D): H 7.567 7.567 7.447 0.120 RESID 57 (A): N 131.432 131.432 130.658 0.774 RESID 57 (A): HA 4.229 4.229 4.176 0.053 RESID 57 (A): CA 54.355 54.355 53.826 0.529 RESID 57 (A): CB 19.695 19.695 19.839 -0.144 RESID 57 (A): H 8.064 8.064 8.135 -0.071 RESID 58 (D): N 114.063 114.063 116.055 -1.992 RESID 58 (D): HA 4.637 4.637 4.598 0.039 RESID 58 (D): CA 52.768 52.768 53.290 -0.522 RESID 58 (D): CB 39.848 39.848 40.402 -0.554 RESID 58 (D): H 8.211 8.211 8.247 -0.036 RESID 59 (G): N 108.646 108.646 108.892 -0.246 RESID 59 (G): CA 47.200 47.200 45.946 1.254 RESID 59 (G): H 7.584 7.584 7.915 -0.331 RESID 60 (N): N 118.886 118.886 118.400 0.486 RESID 60 (N): HA 4.620 4.620 4.772 -0.152 RESID 60 (N): CA 52.677 52.677 52.312 0.365 RESID 60 (N): CB 37.579 37.579 39.616 -2.037 RESID 60 (N): H 8.162 8.162 8.693 -0.531 RESID 61 (G): N 113.458 113.458 109.879 3.579 RESID 61 (G): CA 45.639 45.639 45.270 0.369 RESID 61 (G): H 10.568 10.568 8.993 1.575 RESID 62 (T): N 108.490 108.490 109.583 -1.093 RESID 62 (T): HA 4.800 4.800 4.996 -0.196 RESID 62 (T): CA 59.327 59.327 59.467 -0.140 RESID 62 (T): CB 72.409 72.409 72.383 0.026 RESID 62 (T): H 7.643 7.643 8.333 -0.690 RESID 63 (I): N 123.350 123.350 121.259 2.091 RESID 63 (I): HA 5.214 5.214 5.027 0.187 RESID 63 (I): CA 59.051 59.051 59.986 -0.935 RESID 63 (I): CB 39.605 39.605 39.119 0.486 RESID 63 (I): H 8.544 8.544 8.382 0.162 RESID 64 (D): N 128.480 128.480 127.864 0.616 RESID 64 (D): HA 5.507 5.507 5.226 0.281 RESID 64 (D): CA 51.985 51.985 53.789 -1.804 RESID 64 (D): CB 42.203 42.203 42.595 -0.392 RESID 64 (D): H 8.902 8.902 8.346 0.556 RESID 65 (F): N 118.622 118.622 120.113 -1.491 RESID 65 (F): HA 3.979 3.979 2.684 1.295 RESID 65 (F): CA 63.085 63.085 61.132 1.954 RESID 65 (F): CB 35.902 35.902 36.406 -0.504 RESID 65 (F): H 8.967 8.967 8.424 0.543 RESID 66 (P): HA 3.888 3.888 3.598 0.290 RESID 66 (P): CA 66.850 66.850 64.838 2.012 RESID 66 (P): CB 30.800 30.800 30.661 0.139 RESID 67 (E): N 118.243 118.243 119.188 -0.945 RESID 67 (E): HA 3.965 3.965 3.946 0.019 RESID 67 (E): CA 59.045 59.045 59.583 -0.538 RESID 67 (E): CB 29.874 29.874 28.957 0.917 RESID 67 (E): H 8.420 8.420 8.171 0.249 RESID 68 (F): N 124.020 124.020 119.522 4.498 RESID 68 (F): HA 3.785 3.785 4.297 -0.512 RESID 68 (F): CA 61.487 61.487 60.946 0.541 RESID 68 (F): CB 40.782 40.782 39.638 1.144 RESID 68 (F): H 8.638 8.638 7.533 1.105 RESID 69 (L): N 120.062 120.062 120.354 -0.292 RESID 69 (L): HA 3.368 3.368 3.816 -0.448 RESID 69 (L): CA 57.854 57.854 57.683 0.171 RESID 69 (L): CB 41.385 41.385 41.392 -0.007 RESID 69 (L): H 8.972 8.972 7.321 1.651 RESID 70 (T): N 115.488 115.488 114.464 1.024 RESID 70 (T): HA 3.697 3.697 3.724 -0.027 RESID 70 (T): CA 66.558 66.558 66.231 0.327 RESID 70 (T): CB 68.396 68.396 68.429 -0.033 RESID 70 (T): H 7.855 7.855 8.176 -0.321 RESID 71 (M): N 119.627 119.627 120.223 -0.596 RESID 71 (M): HA 3.757 3.757 3.937 -0.180 RESID 71 (M): CA 58.334 58.334 59.022 -0.688 RESID 71 (M): CB 30.736 30.736 32.171 -1.435 RESID 71 (M): H 7.155 7.155 7.245 -0.090 RESID 72 (M): N 116.046 116.046 116.737 -0.691 RESID 72 (M): HA 3.977 3.977 4.136 -0.159 RESID 72 (M): CA 55.138 55.138 57.479 -2.341 RESID 72 (M): CB 29.103 29.103 32.017 -2.914 RESID 72 (M): H 7.646 7.646 7.325 0.321 RESID 73 (A): N 120.685 120.685 121.777 -1.092 RESID 73 (A): HA 4.182 4.182 3.891 0.291 RESID 73 (A): CA 53.100 53.100 54.931 -1.831 RESID 73 (A): CB 19.292 19.292 17.851 1.441 RESID 73 (A): H 8.080 8.080 8.178 -0.098 RESID 74 (R): N 118.501 118.501 118.275 0.226 RESID 74 (R): HA 4.188 4.188 3.973 0.215 RESID 74 (R): CA 56.977 56.977 58.782 -1.805 RESID 74 (R): CB 30.517 30.517 30.006 0.511 RESID 74 (R): H 7.367 7.367 7.771 -0.404 RESID 76 (M): HA 4.413 4.413 4.159 0.254 RESID 76 (M): CA 55.804 55.804 57.862 -2.058 RESID 76 (M): CB 33.291 33.291 33.193 0.098 RESID 77 (K): N 121.563 121.563 116.171 5.392 RESID 77 (K): HA 4.321 4.321 4.487 -0.166 RESID 77 (K): CA 56.418 56.418 55.904 0.513 RESID 77 (K): CB 33.251 33.251 34.846 -1.595 RESID 77 (K): H 8.253 8.253 7.621 0.632 RESID 78 (D): N 121.953 121.953 121.034 0.919 RESID 78 (D): HA 4.618 4.618 4.687 -0.069 RESID 78 (D): CA 54.855 54.855 53.853 1.002 RESID 78 (D): CB 41.116 41.116 41.903 -0.787 RESID 78 (D): H 8.362 8.362 8.404 -0.042 RESID 79 (T): N 113.276 113.276 114.402 -1.126 RESID 79 (T): HA 4.305 4.305 4.569 -0.264 RESID 79 (T): CA 62.124 62.124 62.414 -0.290 RESID 79 (T): CB 69.634 69.634 68.947 0.687 RESID 79 (T): H 8.014 8.014 8.049 -0.035 RESID 80 (D): N 122.850 122.850 123.324 -0.474 RESID 80 (D): HA 4.675 4.675 4.764 -0.089 RESID 80 (D): CA 54.655 54.655 54.141 0.514 RESID 80 (D): CB 41.424 41.424 41.765 -0.341 RESID 80 (D): H 8.316 8.316 8.681 -0.365 RESID 81 (S): N 116.864 116.864 117.717 -0.853 RESID 81 (S): HA 4.429 4.429 4.032 0.397 RESID 81 (S): CA 59.337 59.337 61.717 -2.380 RESID 81 (S): CB 63.672 63.672 62.568 1.104 RESID 81 (S): H 8.391 8.391 8.568 -0.177 RESID 82 (E): N 122.561 122.561 122.104 0.457 RESID 82 (E): HA 4.073 4.073 4.002 0.071 RESID 82 (E): CA 59.179 59.179 58.878 0.301 RESID 82 (E): CB 29.512 29.512 29.446 0.066 RESID 82 (E): H 8.479 8.479 8.772 -0.293 RESID 83 (E): N 119.348 119.348 120.257 -0.909 RESID 83 (E): HA 4.044 4.044 3.997 0.047 RESID 83 (E): CA 59.647 59.647 59.746 -0.099 RESID 83 (E): CB 29.531 29.531 29.410 0.121 RESID 83 (E): H 8.279 8.279 8.543 -0.264 RESID 84 (E): N 118.810 118.810 119.135 -0.325 RESID 84 (E): HA 4.113 4.113 4.095 0.018 RESID 84 (E): CA 59.477 59.477 59.314 0.163 RESID 84 (E): CB 29.669 29.669 29.590 0.079 RESID 84 (E): H 8.062 8.062 8.225 -0.163 RESID 85 (I): N 122.019 122.019 119.765 2.254 RESID 85 (I): HA 3.918 3.918 3.947 -0.029 RESID 85 (I): CA 65.327 65.327 65.397 -0.070 RESID 85 (I): CB 37.428 37.428 38.102 -0.673 RESID 85 (I): H 8.008 8.008 7.243 0.765 RESID 86 (R): N 121.851 121.851 120.221 1.630 RESID 86 (R): HA 4.166 4.166 4.133 0.033 RESID 86 (R): CA 60.026 60.026 59.891 0.135 RESID 86 (R): CB 29.967 29.967 30.081 -0.114 RESID 86 (R): H 8.446 8.446 8.243 0.203 RESID 87 (E): N 118.621 118.621 119.013 -0.392 RESID 87 (E): HA 4.110 4.110 4.046 0.064 RESID 87 (E): CA 59.107 59.107 59.515 -0.408 RESID 87 (E): CB 29.426 29.426 29.445 -0.019 RESID 87 (E): H 8.149 8.149 8.270 -0.121 RESID 88 (A): N 121.741 121.741 122.179 -0.438 RESID 88 (A): HA 4.025 4.025 3.793 0.232 RESID 88 (A): CA 54.986 54.986 54.726 0.260 RESID 88 (A): CB 17.724 17.724 18.396 -0.672 RESID 88 (A): H 7.880 7.880 7.506 0.374 RESID 89 (F): N 118.057 118.057 119.348 -1.291 RESID 89 (F): HA 3.149 3.149 3.633 -0.484 RESID 89 (F): CA 62.366 62.366 61.083 1.283 RESID 89 (F): CB 39.337 39.337 38.891 0.446 RESID 89 (F): H 8.463 8.463 8.085 0.378 RESID 90 (R): N 115.723 115.723 118.180 -2.457 RESID 90 (R): HA 3.892 3.892 3.807 0.085 RESID 90 (R): CA 58.888 58.888 59.282 -0.394 RESID 90 (R): CB 30.406 30.406 30.234 0.172 RESID 90 (R): H 7.775 7.775 7.616 0.159 RESID 91 (V): N 118.161 118.161 116.828 1.333 RESID 91 (V): HA 3.524 3.524 3.647 -0.123 RESID 91 (V): CA 65.596 65.596 65.062 0.534 RESID 91 (V): CB 31.544 31.544 31.612 -0.068 RESID 91 (V): H 7.484 7.484 7.177 0.307 RESID 92 (F): N 117.398 117.398 114.633 2.765 RESID 92 (F): HA 4.278 4.278 4.431 -0.153 RESID 92 (F): CA 58.681 58.681 56.895 1.786 RESID 92 (F): CB 39.854 39.854 38.784 1.070 RESID 92 (F): H 7.544 7.544 6.962 0.582 RESID 93 (D): N 117.503 117.503 120.407 -2.904 RESID 93 (D): HA 4.541 4.541 4.444 0.096 RESID 93 (D): CA 52.182 52.182 53.907 -1.724 RESID 93 (D): CB 38.427 38.427 39.698 -1.271 RESID 93 (D): H 7.963 7.963 7.721 0.242 RESID 94 (K): N 125.976 125.976 124.681 1.295 RESID 94 (K): HA 3.906 3.906 4.108 -0.202 RESID 94 (K): CA 59.062 59.062 58.181 0.881 RESID 94 (K): CB 33.033 33.033 32.752 0.282 RESID 94 (K): H 7.585 7.585 7.956 -0.371 RESID 95 (D): N 114.100 114.100 115.576 -1.476 RESID 95 (D): HA 4.554 4.554 4.485 0.069 RESID 95 (D): CA 53.066 53.066 53.700 -0.634 RESID 95 (D): CB 39.749 39.749 40.241 -0.492 RESID 95 (D): H 8.186 8.186 7.833 0.353 RESID 96 (G): N 109.383 109.383 107.989 1.394 RESID 96 (G): CA 47.148 47.148 46.055 1.093 RESID 96 (G): H 7.809 7.809 7.812 -0.003 RESID 97 (N): N 119.744 119.744 119.098 0.646 RESID 97 (N): HA 4.646 4.646 4.666 -0.020 RESID 97 (N): CA 52.655 52.655 52.689 -0.034 RESID 97 (N): CB 38.189 38.189 38.999 -0.810 RESID 97 (N): H 8.336 8.336 8.534 -0.198 RESID 98 (G): N 112.937 112.937 107.398 5.539 RESID 98 (G): CA 45.032 45.032 45.469 -0.437 RESID 98 (G): H 10.653 10.653 8.632 2.021 RESID 99 (Y): N 115.956 115.956 118.024 -2.068 RESID 99 (Y): HA 5.061 5.061 5.033 0.028 RESID 99 (Y): CA 56.189 56.189 57.566 -1.377 RESID 99 (Y): CB 43.044 43.044 42.740 0.304 RESID 99 (Y): H 7.630 7.630 8.430 -0.800 RESID 100 (I): N 127.360 127.360 123.036 4.324 RESID 100 (I): HA 4.784 4.784 4.716 0.068 RESID 100 (I): CA 61.019 61.019 60.184 0.834 RESID 100 (I): CB 38.985 38.985 40.672 -1.687 RESID 100 (I): H 10.174 10.174 9.206 0.968 RESID 101 (S): N 124.117 124.117 122.172 1.945 RESID 101 (S): HA 4.885 4.885 5.042 -0.157 RESID 101 (S): CA 55.722 55.722 55.624 0.098 RESID 101 (S): CB 66.631 66.631 66.452 0.179 RESID 101 (S): H 8.977 8.977 8.180 0.797 RESID 102 (A): N 123.057 123.057 123.178 -0.121 RESID 102 (A): HA 3.924 3.924 4.147 -0.223 RESID 102 (A): CA 55.954 55.954 54.844 1.110 RESID 102 (A): CB 17.891 17.891 18.443 -0.552 RESID 102 (A): H 9.261 9.261 9.056 0.205 RESID 103 (A): N 118.685 118.685 121.430 -2.745 RESID 103 (A): HA 4.024 4.024 4.095 -0.071 RESID 103 (A): CA 55.219 55.219 54.773 0.446 RESID 103 (A): CB 18.315 18.315 18.582 -0.267 RESID 103 (A): H 8.271 8.271 7.652 0.619 RESID 104 (E): N 119.737 119.737 118.950 0.787 RESID 104 (E): HA 4.037 4.037 4.064 -0.027 RESID 104 (E): CA 59.250 59.250 58.858 0.392 RESID 104 (E): CB 29.216 29.216 29.730 -0.514 RESID 104 (E): H 7.857 7.857 7.510 0.347 RESID 105 (L): N 122.037 122.037 120.716 1.321 RESID 105 (L): HA 4.036 4.036 3.911 0.125 RESID 105 (L): CA 58.052 58.052 57.971 0.081 RESID 105 (L): CB 42.114 42.114 41.835 0.279 RESID 105 (L): H 8.685 8.685 8.608 0.077 RESID 106 (R): N 118.484 118.484 117.784 0.700 RESID 106 (R): HA 3.708 3.708 3.839 -0.131 RESID 106 (R): CA 60.030 60.030 59.780 0.250 RESID 106 (R): CB 30.317 30.317 29.729 0.588 RESID 106 (R): H 8.682 8.682 7.674 1.008 RESID 107 (H): N 118.917 118.917 117.774 1.143 RESID 107 (H): HA 4.296 4.296 4.367 -0.070 RESID 107 (H): CA 59.842 59.842 59.175 0.667 RESID 107 (H): CB 30.576 30.576 29.250 1.325 RESID 107 (H): H 7.803 7.803 7.677 0.126 RESID 108 (V): N 119.662 119.662 119.811 -0.149 RESID 108 (V): HA 3.458 3.458 3.708 -0.250 RESID 108 (V): CA 66.452 66.452 65.651 0.801 RESID 108 (V): CB 31.593 31.593 31.127 0.466 RESID 108 (V): H 7.887 7.887 7.883 0.004 RESID 109 (M): N 115.981 115.981 117.367 -1.386 RESID 109 (M): HA 4.296 4.296 4.198 0.098 RESID 109 (M): CA 57.062 57.062 57.806 -0.744 RESID 109 (M): H 8.128 8.128 7.999 0.129 RESID 110 (T): N 116.866 116.866 112.795 4.071 RESID 110 (T): HA 4.080 4.080 4.133 -0.053 RESID 110 (T): CA 66.402 66.402 65.605 0.797 RESID 110 (T): CB 68.574 68.574 68.291 0.283 RESID 110 (T): H 8.302 8.302 8.435 -0.134 RESID 111 (N): N 122.811 122.811 120.487 2.324 RESID 111 (N): HA 4.445 4.445 4.444 0.001 RESID 111 (N): CA 55.811 55.811 55.416 0.395 RESID 111 (N): CB 37.975 37.975 38.294 -0.319 RESID 111 (N): H 7.849 7.849 7.761 0.088 RESID 112 (L): N 118.869 118.869 118.034 0.835 RESID 112 (L): HA 4.345 4.345 4.277 0.068 RESID 112 (L): CA 55.091 55.091 55.874 -0.783 RESID 112 (L): CB 42.080 42.080 42.491 -0.411 RESID 112 (L): H 7.666 7.666 7.571 0.095 RESID 113 (G): N 107.124 107.124 106.099 1.025 RESID 113 (G): CA 45.416 45.416 44.466 0.950 RESID 113 (G): H 7.818 7.818 7.838 -0.020 RESID 114 (E): N 120.113 120.113 120.671 -0.558 RESID 114 (E): HA 4.427 4.427 4.582 -0.155 RESID 114 (E): CA 54.596 54.596 54.566 0.030 RESID 114 (E): CB 30.710 30.710 31.830 -1.120 RESID 114 (E): H 7.895 7.895 7.767 0.128 RESID 115 (K): N 124.920 124.920 125.734 -0.814 RESID 115 (K): HA 4.380 4.380 4.278 0.102 RESID 115 (K): CA 55.393 55.393 56.719 -1.326 RESID 115 (K): CB 32.045 32.045 32.687 -0.642 RESID 115 (K): H 8.583 8.583 8.564 0.019 RESID 116 (L): N 124.979 124.979 124.767 0.212 RESID 116 (L): HA 4.767 4.767 4.655 0.112 RESID 116 (L): CA 54.081 54.081 53.864 0.217 RESID 116 (L): CB 44.532 44.532 45.270 -0.738 RESID 116 (L): H 8.082 8.082 7.968 0.114 RESID 117 (T): N 114.448 114.448 111.623 2.825 RESID 117 (T): HA 4.452 4.452 4.574 -0.122 RESID 117 (T): CA 60.690 60.690 59.981 0.709 RESID 117 (T): CB 71.051 71.051 70.635 0.416 RESID 117 (T): H 9.172 9.172 8.128 1.044 RESID 118 (D): N 121.175 121.175 120.686 0.489 RESID 118 (D): HA 4.213 4.213 4.262 -0.049 RESID 118 (D): CA 57.992 57.992 58.540 -0.548 RESID 118 (D): CB 39.670 39.670 40.551 -0.881 RESID 118 (D): H 8.889 8.889 8.769 0.120 RESID 119 (E): N 119.386 119.386 119.367 0.019 RESID 119 (E): HA 4.088 4.088 4.150 -0.062 RESID 119 (E): CA 60.013 60.013 58.667 1.346 RESID 119 (E): CB 29.172 29.172 29.454 -0.282 RESID 119 (E): H 8.665 8.665 8.331 0.334 RESID 120 (E): N 120.564 120.564 120.167 0.397 RESID 120 (E): HA 3.982 3.982 4.055 -0.073 RESID 120 (E): CA 59.252 59.252 59.194 0.058 RESID 120 (E): CB 30.760 30.760 29.300 1.460 RESID 120 (E): H 7.715 7.715 7.707 0.008 RESID 121 (V): N 120.955 120.955 116.552 4.403 RESID 121 (V): HA 3.456 3.456 3.843 -0.387 RESID 121 (V): CA 66.881 66.881 65.821 1.060 RESID 121 (V): CB 31.330 31.330 31.124 0.206 RESID 121 (V): H 8.050 8.050 7.879 0.171 RESID 122 (D): N 120.016 120.016 120.267 -0.251 RESID 122 (D): HA 4.363 4.363 4.442 -0.079 RESID 122 (D): CA 57.714 57.714 56.926 0.788 RESID 122 (D): CB 40.453 40.453 40.902 -0.449 RESID 122 (D): H 7.980 7.980 7.915 0.065 RESID 123 (E): N 119.913 119.913 120.759 -0.846 RESID 123 (E): HA 4.045 4.045 3.930 0.115 RESID 123 (E): CA 59.305 59.305 59.789 -0.484 RESID 123 (E): CB 29.279 29.279 29.703 -0.424 RESID 123 (E): H 8.033 8.033 7.706 0.327 RESID 124 (M): N 119.642 119.642 116.295 3.347 RESID 124 (M): HA 4.175 4.175 4.229 -0.054 RESID 124 (M): CA 60.420 60.420 58.950 1.470 RESID 124 (M): CB 33.408 33.408 32.455 0.953 RESID 124 (M): H 7.930 7.930 7.407 0.523 RESID 125 (I): N 119.663 119.663 120.126 -0.463 RESID 125 (I): HA 3.709 3.709 3.717 -0.008 RESID 125 (I): CA 64.339 64.339 63.612 0.727 RESID 125 (I): CB 36.335 36.335 36.414 -0.079 RESID 125 (I): H 8.147 8.147 7.593 0.554 RESID 126 (R): N 118.998 118.998 118.955 0.043 RESID 126 (R): HA 4.072 4.072 3.974 0.098 RESID 126 (R): CA 59.828 59.828 59.415 0.413 RESID 126 (R): CB 30.331 30.331 30.172 0.159 RESID 126 (R): H 8.431 8.431 7.855 0.576 RESID 127 (E): N 116.058 116.058 118.541 -2.483 RESID 127 (E): HA 3.984 3.984 4.179 -0.195 RESID 127 (E): CA 58.805 58.805 58.430 0.375 RESID 127 (E): CB 29.806 29.806 29.840 -0.034 RESID 127 (E): H 7.899 7.899 7.804 0.095 RESID 128 (A): N 117.702 117.702 119.829 -2.127 RESID 128 (A): HA 4.453 4.453 4.238 0.215 RESID 128 (A): CA 51.720 51.720 53.115 -1.395 RESID 128 (A): CB 22.386 22.386 19.695 2.691 RESID 128 (A): H 7.222 7.222 7.434 -0.212 RESID 129 (D): N 117.996 117.996 119.737 -1.741 RESID 129 (D): HA 4.497 4.497 4.696 -0.199 RESID 129 (D): CA 54.336 54.336 54.184 0.152 RESID 129 (D): CB 40.682 40.682 39.580 1.102 RESID 129 (D): H 7.947 7.947 7.966 -0.019 RESID 130 (I): N 128.199 128.199 124.435 3.764 RESID 130 (I): HA 3.908 3.908 3.849 0.059 RESID 130 (I): CA 63.433 63.433 63.596 -0.163 RESID 130 (I): CB 38.738 38.738 38.500 0.238 RESID 130 (I): H 8.399 8.399 8.073 0.326 RESID 131 (D): N 116.628 116.628 117.520 -0.892 RESID 131 (D): HA 4.513 4.513 4.497 0.016 RESID 131 (D): CA 53.828 53.828 53.906 -0.078 RESID 131 (D): CB 39.989 39.989 40.379 -0.390 RESID 131 (D): H 8.258 8.258 8.435 -0.177 RESID 132 (G): N 108.616 108.616 108.415 0.201 RESID 132 (G): CA 47.527 47.527 46.060 1.467 RESID 132 (G): H 7.559 7.559 7.656 -0.097 RESID 133 (D): N 120.901 120.901 119.795 1.106 RESID 133 (D): HA 4.478 4.478 4.583 -0.105 RESID 133 (D): CA 53.653 53.653 53.642 0.010 RESID 133 (D): CB 40.271 40.271 41.372 -1.101 RESID 133 (D): H 8.340 8.340 8.693 -0.353 RESID 134 (G): N 112.918 112.918 108.964 3.954 RESID 134 (G): CA 45.868 45.868 44.975 0.893 RESID 134 (G): H 10.366 10.366 8.765 1.601 RESID 135 (Q): N 115.297 115.297 117.785 -2.488 RESID 135 (Q): HA 4.917 4.917 4.659 0.258 RESID 135 (Q): CA 53.227 53.227 54.816 -1.589 RESID 135 (Q): CB 32.342 32.342 33.488 -1.146 RESID 135 (Q): H 8.012 8.012 8.537 -0.525 RESID 136 (V): N 125.463 125.463 122.394 3.069 RESID 136 (V): HA 5.218 5.218 4.955 0.263 RESID 136 (V): CA 61.663 61.663 60.824 0.839 RESID 136 (V): CB 33.758 33.758 32.428 1.330 RESID 136 (V): H 9.133 9.133 8.686 0.447 RESID 137 (N): N 129.402 129.402 126.384 3.018 RESID 137 (N): HA 5.299 5.299 4.648 0.651 RESID 137 (N): CA 51.026 51.026 50.633 0.393 RESID 137 (N): CB 38.285 38.285 39.406 -1.121 RESID 137 (N): H 9.634 9.634 8.696 0.938 RESID 138 (Y): N 118.585 118.585 122.438 -3.853 RESID 138 (Y): HA 3.342 3.342 3.265 0.077 RESID 138 (Y): CA 62.517 62.517 62.440 0.077 RESID 138 (Y): CB 37.696 37.696 38.210 -0.514 RESID 138 (Y): H 8.400 8.400 8.180 0.220 RESID 139 (E): N 118.692 118.692 118.963 -0.271 RESID 139 (E): HA 3.618 3.618 3.667 -0.049 RESID 139 (E): CA 60.314 60.314 59.797 0.517 RESID 139 (E): CB 29.000 29.000 29.119 -0.119 RESID 139 (E): H 8.095 8.095 8.587 -0.492 RESID 140 (E): N 119.980 119.980 119.651 0.329 RESID 140 (E): HA 3.905 3.905 4.080 -0.175 RESID 140 (E): CA 58.532 58.532 59.109 -0.577 RESID 140 (E): CB 29.707 29.707 29.861 -0.154 RESID 140 (E): H 8.759 8.759 8.337 0.422 RESID 141 (F): N 123.408 123.408 121.873 1.535 RESID 141 (F): HA 3.731 3.731 4.079 -0.348 RESID 141 (F): CA 61.983 61.983 61.891 0.093 RESID 141 (F): CB 40.173 40.173 39.261 0.912 RESID 141 (F): H 8.639 8.639 8.711 -0.072 RESID 142 (V): N 119.839 119.839 118.825 1.014 RESID 142 (V): HA 3.044 3.044 3.325 -0.281 RESID 142 (V): CA 67.118 67.118 66.419 0.699 RESID 142 (V): CB 31.515 31.515 31.301 0.214 RESID 142 (V): H 8.781 8.781 8.457 0.324 RESID 143 (Q): N 118.240 118.240 118.404 -0.164 RESID 143 (Q): HA 3.802 3.802 3.936 -0.134 RESID 143 (Q): CA 58.817 58.817 58.751 0.066 RESID 143 (Q): CB 28.175 28.175 28.749 -0.574 RESID 143 (Q): H 7.491 7.491 7.270 0.221 RESID 144 (M): N 116.028 116.028 119.028 -3.000 RESID 144 (M): HA 4.145 4.145 4.244 -0.099 RESID 144 (M): CA 55.939 55.939 57.534 -1.595 RESID 144 (M): CB 31.345 31.345 32.476 -1.131 RESID 144 (M): H 7.176 7.176 8.513 -1.337 RESID 145 (M): N 116.272 116.272 117.358 -1.086 RESID 145 (M): HA 4.301 4.301 4.037 0.264 RESID 145 (M): CA 55.416 55.416 57.400 -1.984 RESID 145 (M): CB 32.831 32.831 31.849 0.982 RESID 145 (M): H 7.831 7.831 8.094 -0.263 RESID 146 (T): N 110.389 110.389 114.160 -3.771 RESID 146 (T): HA 4.308 4.308 4.278 0.030 RESID 146 (T): CA 61.942 61.942 63.042 -1.100 RESID 146 (T): CB 70.244 70.244 69.510 0.734 RESID 146 (T): H 7.474 7.474 7.421 0.053 RESID 147 (A): N 126.864 126.864 125.381 1.483 RESID 147 (A): HA 4.208 4.208 4.087 0.121 RESID 147 (A): CA 52.998 52.998 52.543 0.455 RESID 147 (A): CB 19.116 19.116 19.572 -0.456 RESID 147 (A): H 7.622 7.622 7.305 0.317 N HA C CA CB H RESID 3 (Q): 2.283 0.381 ----- -2.140 1.793 0.063 RESID 4 (L): 2.928 0.007 ----- 0.176 0.065 0.378 RESID 5 (T): 2.141 -0.040 ----- 0.594 0.089 0.604 RESID 6 (E): -0.975 -0.036 ----- -0.490 -0.451 0.160 RESID 7 (E): 1.089 0.046 ----- 0.980 -0.411 0.605 RESID 8 (Q): 1.251 -0.335 ----- 0.265 0.754 -0.242 RESID 9 (I): -1.707 -0.300 ----- 1.358 0.075 0.598 RESID 10 (A): -0.195 0.157 ----- -0.243 -0.325 -0.574 RESID 11 (E): 0.467 0.010 ----- 0.904 -0.258 0.093 RESID 12 (F): 0.430 0.740 ----- -2.506 -1.380 0.710 RESID 13 (K): 4.111 -0.194 ----- -0.509 -0.491 0.407 RESID 14 (E): 2.311 -0.072 ----- 0.353 -0.081 -0.031 RESID 15 (A): 0.695 0.068 ----- 0.368 -0.478 0.386 RESID 16 (F): -1.237 -0.684 ----- 1.323 0.270 0.796 RESID 17 (S): -1.643 0.136 ----- 0.121 -0.323 0.170 RESID 18 (L): 0.205 -0.060 ----- 0.435 -0.333 -0.126 RESID 19 (F): -0.866 -0.182 ----- -0.168 2.112 -0.240 RESID 20 (D): -2.046 0.113 ----- -1.174 -0.654 0.381 RESID 21 (K): -0.629 -0.059 ----- -0.049 0.122 -0.426 RESID 22 (D): -1.507 0.027 ----- -0.759 -0.564 -0.165 RESID 23 (G): 0.419 ----- ----- 0.935 ----- 0.003 RESID 24 (D): 1.244 0.001 ----- 0.110 -1.082 0.131 RESID 25 (G): 3.562 ----- ----- 0.039 ----- 1.347 RESID 26 (T): -1.506 0.261 ----- -0.773 1.306 -0.162 RESID 27 (I): -1.419 0.036 ----- 0.889 1.794 0.831 RESID 28 (T): -3.026 0.045 ----- -0.626 1.285 -1.016 RESID 29 (T): -0.420 -0.294 ----- 0.066 -0.546 0.419 RESID 30 (K): -0.754 -0.070 ----- 0.181 0.306 0.024 RESID 31 (E): 1.595 -0.086 ----- 0.334 -0.173 0.098 RESID 32 (L): -0.074 -0.070 ----- 0.896 0.050 -0.037 RESID 33 (G): 1.539 ----- ----- 0.556 ----- 0.537 RESID 34 (T): -0.125 -0.148 ----- 0.096 0.033 0.435 RESID 35 (V): 0.676 0.062 ----- -0.617 -0.211 0.101 RESID 36 (M): 2.513 -0.345 ----- 1.442 -0.330 0.517 RESID 37 (R): -1.661 0.655 ----- -0.096 -0.379 0.493 RESID 38 (S): 3.990 0.057 ----- 0.894 -0.344 0.080 RESID 39 (L): 0.050 -0.067 ----- -0.279 -0.310 -0.250 RESID 40 (G): 0.789 ----- ----- 1.034 ----- 0.377 RESID 41 (Q): -1.964 -0.017 ----- -0.090 0.648 -0.011 RESID 42 (N): -6.109 0.167 ----- 1.248 0.080 0.163 RESID 43 (P): ----- 0.192 ----- -0.300 -0.435 ----- RESID 44 (T): -0.002 0.044 ----- -0.478 -0.023 0.414 RESID 45 (E): -2.167 0.083 ----- 0.131 ----- -0.132 RESID 46 (A): -0.864 -0.056 ----- 0.529 0.204 -0.014 RESID 47 (E): -0.988 -0.043 ----- 0.207 0.234 0.123 RESID 48 (L): -0.065 0.065 ----- -0.359 0.457 -0.418 RESID 49 (Q): 0.304 -0.173 ----- 0.061 0.358 0.481 RESID 50 (D): -0.968 0.053 ----- 0.402 -0.141 0.404 RESID 51 (M): 2.252 -0.214 ----- 0.753 0.199 0.346 RESID 52 (I): -1.862 0.018 ----- -0.915 -0.477 -0.094 RESID 53 (N): 0.928 -0.164 ----- 0.430 -0.048 0.291 RESID 54 (E): -1.768 -0.177 ----- 0.898 0.978 -0.228 RESID 55 (V): 0.530 0.034 ----- -0.747 1.068 -0.010 RESID 56 (D): -0.283 -0.346 ----- 0.111 0.080 0.120 RESID 57 (A): 0.774 0.053 ----- 0.529 -0.144 -0.071 RESID 58 (D): -1.992 0.039 ----- -0.522 -0.554 -0.036 RESID 59 (G): -0.246 ----- ----- 1.254 ----- -0.331 RESID 60 (N): 0.486 -0.152 ----- 0.365 -2.037 -0.531 RESID 61 (G): 3.579 ----- ----- 0.369 ----- 1.575 RESID 62 (T): -1.093 -0.196 ----- -0.140 0.026 -0.690 RESID 63 (I): 2.091 0.187 ----- -0.935 0.486 0.162 RESID 64 (D): 0.616 0.281 ----- -1.804 -0.392 0.556 RESID 65 (F): -1.491 1.295 ----- 1.954 -0.504 0.543 RESID 66 (P): ----- 0.290 ----- 2.012 0.139 ----- RESID 67 (E): -0.945 0.019 ----- -0.538 0.917 0.249 RESID 68 (F): 4.498 -0.512 ----- 0.541 1.144 1.105 RESID 69 (L): -0.292 -0.448 ----- 0.171 -0.007 1.651 RESID 70 (T): 1.024 -0.027 ----- 0.327 -0.033 -0.321 RESID 71 (M): -0.596 -0.180 ----- -0.688 -1.435 -0.090 RESID 72 (M): -0.691 -0.159 ----- -2.341 -2.914 0.321 RESID 73 (A): -1.092 0.291 ----- -1.831 1.441 -0.098 RESID 74 (R): 0.226 0.215 ----- -1.805 0.511 -0.404 RESID 76 (M): ----- 0.254 ----- -2.058 0.098 ----- RESID 77 (K): 5.392 -0.166 ----- 0.513 -1.595 0.632 RESID 78 (D): 0.919 -0.069 ----- 1.002 -0.787 -0.042 RESID 79 (T): -1.126 -0.264 ----- -0.290 0.687 -0.035 RESID 80 (D): -0.474 -0.089 ----- 0.514 -0.341 -0.365 RESID 81 (S): -0.853 0.397 ----- -2.380 1.104 -0.177 RESID 82 (E): 0.457 0.071 ----- 0.301 0.066 -0.293 RESID 83 (E): -0.909 0.047 ----- -0.099 0.121 -0.264 RESID 84 (E): -0.325 0.018 ----- 0.163 0.079 -0.163 RESID 85 (I): 2.254 -0.029 ----- -0.070 -0.673 0.765 RESID 86 (R): 1.630 0.033 ----- 0.135 -0.114 0.203 RESID 87 (E): -0.392 0.064 ----- -0.408 -0.019 -0.121 RESID 88 (A): -0.438 0.232 ----- 0.260 -0.672 0.374 RESID 89 (F): -1.291 -0.484 ----- 1.283 0.446 0.378 RESID 90 (R): -2.457 0.085 ----- -0.394 0.172 0.159 RESID 91 (V): 1.333 -0.123 ----- 0.534 -0.068 0.307 RESID 92 (F): 2.765 -0.153 ----- 1.786 1.070 0.582 RESID 93 (D): -2.904 0.096 ----- -1.724 -1.271 0.242 RESID 94 (K): 1.295 -0.202 ----- 0.881 0.282 -0.371 RESID 95 (D): -1.476 0.069 ----- -0.634 -0.492 0.353 RESID 96 (G): 1.394 ----- ----- 1.093 ----- -0.003 RESID 97 (N): 0.646 -0.020 ----- -0.034 -0.810 -0.198 RESID 98 (G): 5.539 ----- ----- -0.437 ----- 2.021 RESID 99 (Y): -2.068 0.028 ----- -1.377 0.304 -0.800 RESID 100 (I): 4.324 0.068 ----- 0.834 -1.687 0.968 RESID 101 (S): 1.945 -0.157 ----- 0.098 0.179 0.797 RESID 102 (A): -0.121 -0.223 ----- 1.110 -0.552 0.205 RESID 103 (A): -2.745 -0.071 ----- 0.446 -0.267 0.619 RESID 104 (E): 0.787 -0.027 ----- 0.392 -0.514 0.347 RESID 105 (L): 1.321 0.125 ----- 0.081 0.279 0.077 RESID 106 (R): 0.700 -0.131 ----- 0.250 0.588 1.008 RESID 107 (H): 1.143 -0.070 ----- 0.667 1.325 0.126 RESID 108 (V): -0.149 -0.250 ----- 0.801 0.466 0.004 RESID 109 (M): -1.386 0.098 ----- -0.744 ----- 0.129 RESID 110 (T): 4.071 -0.053 ----- 0.797 0.283 -0.134 RESID 111 (N): 2.324 0.001 ----- 0.395 -0.319 0.088 RESID 112 (L): 0.835 0.068 ----- -0.783 -0.411 0.095 RESID 113 (G): 1.025 ----- ----- 0.950 ----- -0.020 RESID 114 (E): -0.558 -0.155 ----- 0.030 -1.120 0.128 RESID 115 (K): -0.814 0.102 ----- -1.326 -0.642 0.019 RESID 116 (L): 0.212 0.112 ----- 0.217 -0.738 0.114 RESID 117 (T): 2.825 -0.122 ----- 0.709 0.416 1.044 RESID 118 (D): 0.489 -0.049 ----- -0.548 -0.881 0.120 RESID 119 (E): 0.019 -0.062 ----- 1.346 -0.282 0.334 RESID 120 (E): 0.397 -0.073 ----- 0.058 1.460 0.008 RESID 121 (V): 4.403 -0.387 ----- 1.060 0.206 0.171 RESID 122 (D): -0.251 -0.079 ----- 0.788 -0.449 0.065 RESID 123 (E): -0.846 0.115 ----- -0.484 -0.424 0.327 RESID 124 (M): 3.347 -0.054 ----- 1.470 0.953 0.523 RESID 125 (I): -0.463 -0.008 ----- 0.727 -0.079 0.554 RESID 126 (R): 0.043 0.098 ----- 0.413 0.159 0.576 RESID 127 (E): -2.483 -0.195 ----- 0.375 -0.034 0.095 RESID 128 (A): -2.127 0.215 ----- -1.395 2.691 -0.212 RESID 129 (D): -1.741 -0.199 ----- 0.152 1.102 -0.019 RESID 130 (I): 3.764 0.059 ----- -0.163 0.238 0.326 RESID 131 (D): -0.892 0.016 ----- -0.078 -0.390 -0.177 RESID 132 (G): 0.201 ----- ----- 1.467 ----- -0.097 RESID 133 (D): 1.106 -0.105 ----- 0.010 -1.101 -0.353 RESID 134 (G): 3.954 ----- ----- 0.893 ----- 1.601 RESID 135 (Q): -2.488 0.258 ----- -1.589 -1.146 -0.525 RESID 136 (V): 3.069 0.263 ----- 0.839 1.330 0.447 RESID 137 (N): 3.018 0.651 ----- 0.393 -1.121 0.938 RESID 138 (Y): -3.853 0.077 ----- 0.077 -0.514 0.220 RESID 139 (E): -0.271 -0.049 ----- 0.517 -0.119 -0.492 RESID 140 (E): 0.329 -0.175 ----- -0.577 -0.154 0.422 RESID 141 (F): 1.535 -0.348 ----- 0.093 0.912 -0.072 RESID 142 (V): 1.014 -0.281 ----- 0.699 0.214 0.324 RESID 143 (Q): -0.164 -0.134 ----- 0.066 -0.574 0.221 RESID 144 (M): -3.000 -0.099 ----- -1.595 -1.131 -1.337 RESID 145 (M): -1.086 0.264 ----- -1.984 0.982 -0.263 RESID 146 (T): -3.771 0.030 ----- -1.100 0.734 0.053 RESID 147 (A): 1.483 0.121 ----- 0.455 -0.456 0.317 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 141 Average Difference: -0.253 +/- 1.976 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 156 Average Difference: -0.016 +/- 0.246 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: 0.907 ppm Count: 145 Average Difference: -0.055 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.809 ppm Count: 132 Average Difference: 0.015 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 141 Average Difference: -0.180 +/- 0.485 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.378 0.262 RESID 2 (D): CA 54.613 54.613 54.794 -0.181 RESID 2 (D): CB 41.351 41.351 40.694 0.657 RESID 3 (Q): N 120.300 120.300 118.102 2.198 RESID 3 (Q): HA 4.373 4.373 4.536 -0.163 RESID 3 (Q): CA 55.498 55.498 55.017 0.481 RESID 3 (Q): CB 29.778 29.778 31.065 -1.287 RESID 3 (Q): H 8.388 8.388 7.872 0.516 RESID 4 (L): N 123.525 123.525 125.495 -1.970 RESID 4 (L): HA 4.687 4.687 4.759 -0.072 RESID 4 (L): CA 54.359 54.359 54.428 -0.069 RESID 4 (L): CB 43.653 43.653 42.599 1.054 RESID 4 (L): H 8.299 8.299 8.454 -0.155 RESID 5 (T): N 113.299 113.299 115.349 -2.050 RESID 5 (T): HA 4.476 4.476 4.511 -0.035 RESID 5 (T): CA 60.463 60.463 60.572 -0.109 RESID 5 (T): CB 71.250 71.250 70.903 0.347 RESID 5 (T): H 8.651 8.651 8.383 0.268 RESID 6 (E): N 120.620 120.620 122.044 -1.424 RESID 6 (E): HA 3.975 3.975 3.957 0.018 RESID 6 (E): CA 59.935 59.935 60.551 -0.616 RESID 6 (E): CB 29.199 29.199 29.405 -0.206 RESID 6 (E): H 9.014 9.014 8.936 0.078 RESID 7 (E): N 119.586 119.586 117.496 2.090 RESID 7 (E): HA 4.068 4.068 4.064 0.004 RESID 7 (E): CA 59.943 59.943 58.855 1.088 RESID 7 (E): CB 29.078 29.078 29.250 -0.172 RESID 7 (E): H 8.713 8.713 8.709 0.004 RESID 8 (Q): N 120.413 120.413 118.839 1.574 RESID 8 (Q): HA 3.825 3.825 4.119 -0.294 RESID 8 (Q): CA 58.775 58.775 58.767 0.009 RESID 8 (Q): CB 29.460 29.460 29.139 0.321 RESID 8 (Q): H 7.719 7.719 7.673 0.046 RESID 9 (I): N 119.362 119.362 120.780 -1.418 RESID 9 (I): HA 3.668 3.668 3.949 -0.281 RESID 9 (I): CA 66.235 66.235 65.425 0.810 RESID 9 (I): CB 37.821 37.821 37.949 -0.128 RESID 9 (I): H 8.267 8.267 8.138 0.129 RESID 10 (A): N 121.321 121.321 120.778 0.543 RESID 10 (A): HA 4.118 4.118 3.987 0.131 RESID 10 (A): CA 55.397 55.397 55.373 0.024 RESID 10 (A): CB 17.796 17.796 18.093 -0.298 RESID 10 (A): H 8.023 8.023 8.386 -0.363 RESID 11 (E): N 119.865 119.865 118.677 1.188 RESID 11 (E): HA 4.141 4.141 4.108 0.033 RESID 11 (E): CA 59.411 59.411 58.392 1.019 RESID 11 (E): CB 29.208 29.208 29.088 0.120 RESID 11 (E): H 7.761 7.761 7.920 -0.159 RESID 12 (F): N 119.971 119.971 118.941 1.030 RESID 12 (F): HA 5.023 5.023 4.411 0.612 RESID 12 (F): CA 58.712 58.712 61.176 -2.464 RESID 12 (F): CB 37.517 37.517 39.220 -1.703 RESID 12 (F): H 8.479 8.479 7.627 0.852 RESID 13 (K): N 123.604 123.604 118.808 4.796 RESID 13 (K): HA 3.974 3.974 4.141 -0.167 RESID 13 (K): CA 59.956 59.956 60.076 -0.120 RESID 13 (K): CB 31.778 31.778 31.957 -0.179 RESID 13 (K): H 9.222 9.222 8.849 0.373 RESID 14 (E): N 120.976 120.976 119.857 1.119 RESID 14 (E): HA 4.113 4.113 4.126 -0.013 RESID 14 (E): CA 59.562 59.562 59.006 0.556 RESID 14 (E): CB 29.415 29.415 29.268 0.147 RESID 14 (E): H 7.924 7.924 7.926 -0.002 RESID 15 (A): N 122.303 122.303 121.905 0.398 RESID 15 (A): HA 4.324 4.324 4.157 0.167 RESID 15 (A): CA 55.138 55.138 54.753 0.385 RESID 15 (A): CB 18.002 18.002 18.254 -0.252 RESID 15 (A): H 7.990 7.990 7.609 0.381 RESID 16 (F): N 119.011 119.011 119.225 -0.214 RESID 16 (F): HA 3.270 3.270 3.534 -0.264 RESID 16 (F): CA 61.988 61.988 60.993 0.995 RESID 16 (F): CB 39.906 39.906 39.154 0.752 RESID 16 (F): H 8.666 8.666 7.811 0.855 RESID 17 (S): N 113.988 113.988 113.699 0.289 RESID 17 (S): HA 4.086 4.086 4.068 0.018 RESID 17 (S): CA 61.532 61.532 61.242 0.290 RESID 17 (S): CB 62.921 62.921 63.283 -0.362 RESID 17 (S): H 8.202 8.202 7.856 0.346 RESID 18 (L): N 120.913 120.913 119.891 1.022 RESID 18 (L): HA 3.950 3.950 4.019 -0.069 RESID 18 (L): CA 57.487 57.487 57.068 0.419 RESID 18 (L): CB 41.523 41.523 41.892 -0.368 RESID 18 (L): H 7.280 7.280 7.228 0.052 RESID 19 (F): N 113.613 113.613 114.337 -0.724 RESID 19 (F): HA 4.032 4.032 4.258 -0.226 RESID 19 (F): CA 59.406 59.406 59.614 -0.208 RESID 19 (F): CB 41.557 41.557 39.490 2.067 RESID 19 (F): H 7.070 7.070 7.276 -0.206 RESID 20 (D): N 117.393 117.393 118.988 -1.595 RESID 20 (D): HA 4.593 4.593 4.475 0.118 RESID 20 (D): CA 52.468 52.468 53.711 -1.242 RESID 20 (D): CB 39.296 39.296 40.072 -0.776 RESID 20 (D): H 7.790 7.790 7.533 0.257 RESID 21 (K): N 124.292 124.292 124.660 -0.368 RESID 21 (K): HA 3.978 3.978 4.026 -0.047 RESID 21 (K): CA 58.320 58.320 58.579 -0.259 RESID 21 (K): CB 32.673 32.673 32.616 0.057 RESID 21 (K): H 7.707 7.707 8.144 -0.437 RESID 22 (D): N 114.139 114.139 115.407 -1.268 RESID 22 (D): HA 4.580 4.580 4.582 -0.002 RESID 22 (D): CA 52.791 52.791 53.442 -0.651 RESID 22 (D): CB 39.565 39.565 40.319 -0.754 RESID 22 (D): H 8.025 8.025 8.133 -0.108 RESID 23 (G): N 109.378 109.378 109.007 0.371 RESID 23 (G): CA 47.216 47.216 46.330 0.886 RESID 23 (G): H 7.661 7.661 7.714 -0.053 RESID 24 (D): N 121.022 121.022 120.107 0.915 RESID 24 (D): HA 4.515 4.515 4.515 0.000 RESID 24 (D): CA 53.678 53.678 53.565 0.113 RESID 24 (D): CB 40.503 40.503 41.629 -1.125 RESID 24 (D): H 8.466 8.466 8.343 0.123 RESID 25 (G): N 112.810 112.810 109.523 3.287 RESID 25 (G): CA 45.346 45.346 45.336 0.011 RESID 25 (G): H 10.507 10.507 9.232 1.275 RESID 26 (T): N 112.094 112.094 111.767 0.327 RESID 26 (T): HA 5.431 5.431 5.649 -0.218 RESID 26 (T): CA 59.576 59.576 60.691 -1.115 RESID 26 (T): CB 72.730 72.730 72.450 0.280 RESID 26 (T): H 8.191 8.191 8.552 -0.361 RESID 27 (I): N 126.447 126.447 125.364 1.083 RESID 27 (I): HA 4.767 4.767 4.779 -0.012 RESID 27 (I): CA 61.130 61.130 60.276 0.854 RESID 27 (I): CB 39.988 39.988 39.220 0.768 RESID 27 (I): H 9.845 9.845 8.875 0.970 RESID 28 (T): N 116.315 116.315 116.985 -0.670 RESID 28 (T): HA 4.894 4.894 5.017 -0.123 RESID 28 (T): CA 59.217 59.217 59.436 -0.219 RESID 28 (T): CB 72.480 72.480 72.049 0.432 RESID 28 (T): H 8.322 8.322 8.867 -0.545 RESID 29 (T): N 112.270 112.270 112.389 -0.119 RESID 29 (T): HA 3.790 3.790 4.014 -0.224 RESID 29 (T): CA 66.207 66.207 66.167 0.040 RESID 29 (T): CB 67.737 67.737 68.682 -0.945 RESID 29 (T): H 9.251 9.251 8.852 0.399 RESID 30 (K): N 121.127 121.127 121.733 -0.606 RESID 30 (K): HA 4.118 4.118 4.157 -0.039 RESID 30 (K): CA 59.257 59.257 59.491 -0.234 RESID 30 (K): CB 32.533 32.533 32.227 0.306 RESID 30 (K): H 7.569 7.569 7.680 -0.111 RESID 31 (E): N 121.876 121.876 120.906 0.970 RESID 31 (E): HA 4.016 4.016 4.038 -0.022 RESID 31 (E): CA 59.457 59.457 59.537 -0.080 RESID 31 (E): CB 29.551 29.551 29.624 -0.073 RESID 31 (E): H 7.715 7.715 7.762 -0.047 RESID 32 (L): N 120.674 120.674 120.891 -0.217 RESID 32 (L): HA 4.194 4.194 4.265 -0.071 RESID 32 (L): CA 58.187 58.187 57.319 0.868 RESID 32 (L): CB 42.156 42.156 42.122 0.034 RESID 32 (L): H 8.592 8.592 8.486 0.106 RESID 33 (G): N 106.859 106.859 105.334 1.525 RESID 33 (G): CA 48.227 48.227 47.488 0.739 RESID 33 (G): H 8.861 8.861 8.073 0.788 RESID 34 (T): N 118.512 118.512 118.380 0.132 RESID 34 (T): HA 3.935 3.935 3.949 -0.014 RESID 34 (T): CA 66.964 66.964 67.093 -0.129 RESID 34 (T): CB 68.610 68.610 68.485 0.125 RESID 34 (T): H 7.965 7.965 7.673 0.292 RESID 35 (V): N 122.456 122.456 121.649 0.807 RESID 35 (V): HA 3.571 3.571 3.470 0.101 RESID 35 (V): CA 66.559 66.559 66.417 0.142 RESID 35 (V): CB 31.531 31.531 31.528 0.003 RESID 35 (V): H 7.532 7.532 7.515 0.017 RESID 36 (M): N 118.015 118.015 116.090 1.925 RESID 36 (M): HA 3.899 3.899 4.072 -0.173 RESID 36 (M): CA 60.156 60.156 59.051 1.105 RESID 36 (M): CB 31.731 31.731 31.851 -0.120 RESID 36 (M): H 8.525 8.525 7.907 0.618 RESID 37 (R): N 119.604 119.604 119.825 -0.221 RESID 37 (R): HA 4.781 4.781 3.974 0.807 RESID 37 (R): CA 59.256 59.256 59.800 -0.543 RESID 37 (R): CB 29.613 29.613 29.938 -0.325 RESID 37 (R): H 8.579 8.579 7.910 0.669 RESID 38 (S): N 119.543 119.543 113.674 5.869 RESID 38 (S): HA 4.396 4.396 4.279 0.117 RESID 38 (S): CA 61.758 61.758 60.789 0.969 RESID 38 (S): CB 62.691 62.691 62.890 -0.199 RESID 38 (S): H 7.939 7.939 7.673 0.266 RESID 39 (L): N 120.454 120.454 120.006 0.448 RESID 39 (L): HA 4.441 4.441 4.343 0.098 RESID 39 (L): CA 54.616 54.616 55.653 -1.036 RESID 39 (L): CB 42.130 42.130 42.602 -0.472 RESID 39 (L): H 7.394 7.394 7.577 -0.183 RESID 40 (G): N 107.378 107.378 105.977 1.401 RESID 40 (G): CA 45.615 45.615 44.570 1.045 RESID 40 (G): H 7.897 7.897 7.943 -0.046 RESID 41 (Q): N 118.330 118.330 120.192 -1.862 RESID 41 (Q): HA 4.501 4.501 4.469 0.032 RESID 41 (Q): CA 54.318 54.318 54.572 -0.253 RESID 41 (Q): CB 30.494 30.494 30.372 0.122 RESID 41 (Q): H 7.883 7.883 8.285 -0.402 RESID 42 (N): N 116.488 116.488 122.739 -6.251 RESID 42 (N): HA 5.212 5.212 5.029 0.183 RESID 42 (N): CA 51.128 51.128 49.837 1.290 RESID 42 (N): CB 39.171 39.171 38.910 0.261 RESID 42 (N): H 8.697 8.697 8.482 0.215 RESID 43 (P): HA 4.784 4.784 4.646 0.138 RESID 43 (P): CA 62.322 62.322 62.762 -0.440 RESID 43 (P): CB 32.278 32.278 32.657 -0.379 RESID 44 (T): N 112.452 112.452 112.632 -0.180 RESID 44 (T): HA 4.461 4.461 4.423 0.038 RESID 44 (T): CA 60.411 60.411 60.168 0.243 RESID 44 (T): CB 71.068 71.068 70.556 0.512 RESID 44 (T): H 8.678 8.678 8.195 0.483 RESID 45 (E): N 120.954 120.954 123.254 -2.300 RESID 45 (E): HA 4.010 4.010 3.908 0.102 RESID 45 (E): CA 59.883 59.883 60.312 -0.429 RESID 45 (E): H 8.803 8.803 9.048 -0.245 RESID 46 (A): N 120.643 120.643 121.155 -0.512 RESID 46 (A): HA 4.117 4.117 4.228 -0.111 RESID 46 (A): CA 55.013 55.013 54.639 0.374 RESID 46 (A): CB 18.173 18.173 18.226 -0.053 RESID 46 (A): H 8.272 8.272 8.273 -0.001 RESID 47 (E): N 119.059 119.059 120.047 -0.988 RESID 47 (E): HA 4.035 4.035 4.072 -0.037 RESID 47 (E): CA 59.163 59.163 58.938 0.225 RESID 47 (E): CB 29.926 29.926 29.742 0.184 RESID 47 (E): H 7.686 7.686 7.477 0.209 RESID 48 (L): N 119.848 119.848 119.695 0.153 RESID 48 (L): HA 4.025 4.025 3.906 0.119 RESID 48 (L): CA 57.841 57.841 58.046 -0.205 RESID 48 (L): CB 42.430 42.430 41.827 0.604 RESID 48 (L): H 8.036 8.036 8.517 -0.481 RESID 49 (Q): N 118.226 118.226 118.071 0.155 RESID 49 (Q): HA 3.803 3.803 3.941 -0.138 RESID 49 (Q): CA 58.561 58.561 58.726 -0.165 RESID 49 (Q): CB 28.242 28.242 27.948 0.294 RESID 49 (Q): H 8.323 8.323 7.858 0.465 RESID 50 (D): N 119.928 119.928 118.684 1.244 RESID 50 (D): HA 4.398 4.398 4.416 -0.018 RESID 50 (D): CA 57.609 57.609 56.946 0.663 RESID 50 (D): CB 40.633 40.633 40.645 -0.012 RESID 50 (D): H 8.147 8.147 7.822 0.325 RESID 51 (M): N 117.796 117.796 118.703 -0.907 RESID 51 (M): HA 4.050 4.050 4.078 -0.028 RESID 51 (M): CA 59.555 59.555 59.244 0.311 RESID 51 (M): CB 32.846 32.846 32.577 0.269 RESID 51 (M): H 7.814 7.814 7.237 0.577 RESID 52 (I): N 118.474 118.474 119.552 -1.078 RESID 52 (I): HA 3.599 3.599 3.587 0.012 RESID 52 (I): CA 64.106 64.106 64.795 -0.689 RESID 52 (I): CB 37.059 37.059 37.377 -0.318 RESID 52 (I): H 7.685 7.685 8.056 -0.371 RESID 53 (N): N 118.591 118.591 118.198 0.393 RESID 53 (N): HA 4.417 4.417 4.487 -0.070 RESID 53 (N): CA 55.905 55.905 55.833 0.072 RESID 53 (N): CB 37.991 37.991 37.817 0.174 RESID 53 (N): H 8.786 8.786 8.195 0.591 RESID 54 (E): N 115.327 115.327 117.851 -2.524 RESID 54 (E): HA 4.048 4.048 4.156 -0.108 RESID 54 (E): CA 59.077 59.077 58.416 0.661 RESID 54 (E): CB 30.925 30.925 29.584 1.341 RESID 54 (E): H 7.368 7.368 7.758 -0.390 RESID 55 (V): N 111.285 111.285 108.904 2.381 RESID 55 (V): HA 4.227 4.227 4.199 0.028 RESID 55 (V): CA 60.832 60.832 60.723 0.109 RESID 55 (V): CB 33.316 33.316 31.923 1.393 RESID 55 (V): H 7.133 7.133 7.216 -0.083 RESID 56 (D): N 121.291 121.291 121.536 -0.245 RESID 56 (D): HA 4.468 4.468 4.676 -0.208 RESID 56 (D): CA 53.700 53.700 53.369 0.331 RESID 56 (D): CB 40.583 40.583 40.296 0.287 RESID 56 (D): H 7.567 7.567 7.481 0.086 RESID 57 (A): N 131.432 131.432 130.084 1.348 RESID 57 (A): HA 4.229 4.229 4.174 0.055 RESID 57 (A): CA 54.355 54.355 53.810 0.545 RESID 57 (A): CB 19.695 19.695 19.924 -0.229 RESID 57 (A): H 8.064 8.064 8.304 -0.240 RESID 58 (D): N 114.063 114.063 116.566 -2.503 RESID 58 (D): HA 4.637 4.637 4.581 0.056 RESID 58 (D): CA 52.768 52.768 53.575 -0.807 RESID 58 (D): CB 39.848 39.848 40.754 -0.906 RESID 58 (D): H 8.211 8.211 8.071 0.140 RESID 59 (G): N 108.646 108.646 109.306 -0.660 RESID 59 (G): CA 47.200 47.200 45.862 1.338 RESID 59 (G): H 7.584 7.584 7.911 -0.327 RESID 60 (N): N 118.886 118.886 118.723 0.163 RESID 60 (N): HA 4.620 4.620 4.768 -0.148 RESID 60 (N): CA 52.677 52.677 52.339 0.338 RESID 60 (N): CB 37.579 37.579 39.654 -2.075 RESID 60 (N): H 8.162 8.162 8.758 -0.596 RESID 61 (G): N 113.458 113.458 109.755 3.703 RESID 61 (G): CA 45.639 45.639 45.476 0.163 RESID 61 (G): H 10.568 10.568 9.114 1.454 RESID 62 (T): N 108.490 108.490 110.216 -1.726 RESID 62 (T): HA 4.800 4.800 5.190 -0.390 RESID 62 (T): CA 59.327 59.327 60.004 -0.677 RESID 62 (T): CB 72.409 72.409 72.725 -0.316 RESID 62 (T): H 7.643 7.643 8.305 -0.662 RESID 63 (I): N 123.350 123.350 122.763 0.587 RESID 63 (I): HA 5.214 5.214 4.783 0.431 RESID 63 (I): CA 59.051 59.051 60.782 -1.731 RESID 63 (I): CB 39.605 39.605 38.862 0.743 RESID 63 (I): H 8.544 8.544 8.457 0.087 RESID 64 (D): N 128.480 128.480 127.769 0.711 RESID 64 (D): HA 5.507 5.507 4.912 0.595 RESID 64 (D): CA 51.985 51.985 53.552 -1.567 RESID 64 (D): CB 42.203 42.203 42.782 -0.579 RESID 64 (D): H 8.902 8.902 8.272 0.630 RESID 65 (F): N 118.622 118.622 120.123 -1.501 RESID 65 (F): HA 3.979 3.979 3.534 0.445 RESID 65 (F): CA 63.085 63.085 61.270 1.815 RESID 65 (F): CB 35.902 35.902 36.586 -0.683 RESID 65 (F): H 8.967 8.967 8.790 0.177 RESID 66 (P): HA 3.888 3.888 3.644 0.244 RESID 66 (P): CA 66.850 66.850 64.814 2.036 RESID 66 (P): CB 30.800 30.800 30.727 0.073 RESID 67 (E): N 118.243 118.243 119.406 -1.163 RESID 67 (E): HA 3.965 3.965 3.932 0.033 RESID 67 (E): CA 59.045 59.045 59.636 -0.591 RESID 67 (E): CB 29.874 29.874 28.966 0.908 RESID 67 (E): H 8.420 8.420 8.059 0.361 RESID 68 (F): N 124.020 124.020 119.634 4.386 RESID 68 (F): HA 3.785 3.785 4.273 -0.488 RESID 68 (F): CA 61.487 61.487 60.938 0.549 RESID 68 (F): CB 40.782 40.782 39.567 1.215 RESID 68 (F): H 8.638 8.638 7.585 1.053 RESID 69 (L): N 120.062 120.062 120.931 -0.869 RESID 69 (L): HA 3.368 3.368 3.840 -0.472 RESID 69 (L): CA 57.854 57.854 58.114 -0.260 RESID 69 (L): CB 41.385 41.385 41.136 0.249 RESID 69 (L): H 8.972 8.972 7.400 1.572 RESID 70 (T): N 115.488 115.488 114.381 1.107 RESID 70 (T): HA 3.697 3.697 3.781 -0.084 RESID 70 (T): CA 66.558 66.558 66.195 0.363 RESID 70 (T): CB 68.396 68.396 68.490 -0.094 RESID 70 (T): H 7.855 7.855 8.300 -0.446 RESID 71 (M): N 119.627 119.627 121.001 -1.374 RESID 71 (M): HA 3.757 3.757 4.034 -0.277 RESID 71 (M): CA 58.334 58.334 58.618 -0.284 RESID 71 (M): CB 30.736 30.736 32.002 -1.266 RESID 71 (M): H 7.155 7.155 7.405 -0.250 RESID 72 (M): N 116.046 116.046 115.669 0.377 RESID 72 (M): HA 3.977 3.977 4.308 -0.331 RESID 72 (M): CA 55.138 55.138 58.085 -2.947 RESID 72 (M): CB 29.103 29.103 33.115 -4.012 RESID 72 (M): H 7.646 7.646 7.431 0.215 RESID 73 (A): N 120.685 120.685 122.137 -1.452 RESID 73 (A): HA 4.182 4.182 4.050 0.132 RESID 73 (A): CA 53.100 53.100 54.654 -1.554 RESID 73 (A): CB 19.292 19.292 17.950 1.342 RESID 73 (A): H 8.080 8.080 8.127 -0.047 RESID 74 (R): N 118.501 118.501 118.845 -0.344 RESID 74 (R): HA 4.188 4.188 4.002 0.186 RESID 74 (R): CA 56.977 56.977 58.687 -1.710 RESID 74 (R): CB 30.517 30.517 30.069 0.448 RESID 74 (R): H 7.367 7.367 8.171 -0.804 RESID 76 (M): HA 4.413 4.413 4.197 0.216 RESID 76 (M): CA 55.804 55.804 57.734 -1.930 RESID 76 (M): CB 33.291 33.291 33.214 0.077 RESID 77 (K): N 121.563 121.563 118.485 3.078 RESID 77 (K): HA 4.321 4.321 4.455 -0.134 RESID 77 (K): CA 56.418 56.418 55.992 0.426 RESID 77 (K): CB 33.251 33.251 34.493 -1.242 RESID 77 (K): H 8.253 8.253 7.909 0.344 RESID 78 (D): N 121.953 121.953 121.051 0.902 RESID 78 (D): HA 4.618 4.618 4.818 -0.200 RESID 78 (D): CA 54.855 54.855 53.308 1.547 RESID 78 (D): CB 41.116 41.116 43.307 -2.191 RESID 78 (D): H 8.362 8.362 8.352 0.010 RESID 79 (T): N 113.276 113.276 113.379 -0.103 RESID 79 (T): HA 4.305 4.305 4.265 0.040 RESID 79 (T): CA 62.124 62.124 62.696 -0.572 RESID 79 (T): CB 69.634 69.634 69.569 0.065 RESID 79 (T): H 8.014 8.014 8.073 -0.059 RESID 80 (D): N 122.850 122.850 121.929 0.921 RESID 80 (D): HA 4.675 4.675 4.582 0.093 RESID 80 (D): CA 54.655 54.655 54.701 -0.046 RESID 80 (D): CB 41.424 41.424 40.475 0.949 RESID 80 (D): H 8.316 8.316 8.612 -0.296 RESID 81 (S): N 116.864 116.864 117.103 -0.239 RESID 81 (S): HA 4.429 4.429 4.158 0.271 RESID 81 (S): CA 59.337 59.337 61.626 -2.289 RESID 81 (S): CB 63.672 63.672 63.175 0.497 RESID 81 (S): H 8.391 8.391 8.305 0.086 RESID 82 (E): N 122.561 122.561 121.894 0.667 RESID 82 (E): HA 4.073 4.073 3.955 0.118 RESID 82 (E): CA 59.179 59.179 60.138 -0.959 RESID 82 (E): CB 29.512 29.512 29.032 0.480 RESID 82 (E): H 8.479 8.479 8.909 -0.430 RESID 83 (E): N 119.348 119.348 119.061 0.287 RESID 83 (E): HA 4.044 4.044 4.016 0.028 RESID 83 (E): CA 59.647 59.647 59.427 0.220 RESID 83 (E): CB 29.531 29.531 28.859 0.672 RESID 83 (E): H 8.279 8.279 8.595 -0.316 RESID 84 (E): N 118.810 118.810 120.519 -1.709 RESID 84 (E): HA 4.113 4.113 4.220 -0.107 RESID 84 (E): CA 59.477 59.477 59.215 0.262 RESID 84 (E): CB 29.669 29.669 29.576 0.093 RESID 84 (E): H 8.062 8.062 8.194 -0.132 RESID 85 (I): N 122.019 122.019 118.810 3.209 RESID 85 (I): HA 3.918 3.918 4.151 -0.233 RESID 85 (I): CA 65.327 65.327 65.193 0.134 RESID 85 (I): CB 37.428 37.428 38.078 -0.650 RESID 85 (I): H 8.008 8.008 7.826 0.182 RESID 86 (R): N 121.851 121.851 120.847 1.004 RESID 86 (R): HA 4.166 4.166 4.129 0.037 RESID 86 (R): CA 60.026 60.026 59.499 0.527 RESID 86 (R): CB 29.967 29.967 30.042 -0.075 RESID 86 (R): H 8.446 8.446 7.873 0.573 RESID 87 (E): N 118.621 118.621 119.469 -0.848 RESID 87 (E): HA 4.110 4.110 3.985 0.125 RESID 87 (E): CA 59.107 59.107 59.253 -0.146 RESID 87 (E): CB 29.426 29.426 28.681 0.745 RESID 87 (E): H 8.149 8.149 8.710 -0.561 RESID 88 (A): N 121.741 121.741 121.945 -0.204 RESID 88 (A): HA 4.025 4.025 3.683 0.342 RESID 88 (A): CA 54.986 54.986 54.470 0.516 RESID 88 (A): CB 17.724 17.724 18.055 -0.331 RESID 88 (A): H 7.880 7.880 7.707 0.173 RESID 89 (F): N 118.057 118.057 119.362 -1.305 RESID 89 (F): HA 3.149 3.149 3.857 -0.708 RESID 89 (F): CA 62.366 62.366 61.837 0.529 RESID 89 (F): CB 39.337 39.337 39.107 0.230 RESID 89 (F): H 8.463 8.463 7.720 0.743 RESID 90 (R): N 115.723 115.723 118.806 -3.083 RESID 90 (R): HA 3.892 3.892 4.054 -0.162 RESID 90 (R): CA 58.888 58.888 58.845 0.043 RESID 90 (R): CB 30.406 30.406 29.694 0.712 RESID 90 (R): H 7.775 7.775 7.506 0.269 RESID 91 (V): N 118.161 118.161 117.193 0.968 RESID 91 (V): HA 3.524 3.524 3.700 -0.176 RESID 91 (V): CA 65.596 65.596 64.858 0.738 RESID 91 (V): CB 31.544 31.544 31.283 0.261 RESID 91 (V): H 7.484 7.484 7.605 -0.121 RESID 92 (F): N 117.398 117.398 114.697 2.701 RESID 92 (F): HA 4.278 4.278 4.463 -0.185 RESID 92 (F): CA 58.681 58.681 57.219 1.462 RESID 92 (F): CB 39.854 39.854 38.905 0.949 RESID 92 (F): H 7.544 7.544 7.045 0.499 RESID 93 (D): N 117.503 117.503 119.797 -2.294 RESID 93 (D): HA 4.541 4.541 4.763 -0.222 RESID 93 (D): CA 52.182 52.182 54.423 -2.241 RESID 93 (D): CB 38.427 38.427 39.847 -1.420 RESID 93 (D): H 7.963 7.963 7.794 0.169 RESID 94 (K): N 125.976 125.976 124.982 0.994 RESID 94 (K): HA 3.906 3.906 4.111 -0.205 RESID 94 (K): CA 59.062 59.062 58.390 0.672 RESID 94 (K): CB 33.033 33.033 32.884 0.149 RESID 94 (K): H 7.585 7.585 8.564 -0.979 RESID 95 (D): N 114.100 114.100 115.320 -1.220 RESID 95 (D): HA 4.554 4.554 4.514 0.040 RESID 95 (D): CA 53.066 53.066 53.697 -0.631 RESID 95 (D): CB 39.749 39.749 40.418 -0.669 RESID 95 (D): H 8.186 8.186 8.321 -0.135 RESID 96 (G): N 109.383 109.383 108.464 0.919 RESID 96 (G): CA 47.148 47.148 45.993 1.155 RESID 96 (G): H 7.809 7.809 7.700 0.109 RESID 97 (N): N 119.744 119.744 118.012 1.732 RESID 97 (N): HA 4.646 4.646 4.641 0.005 RESID 97 (N): CA 52.655 52.655 52.901 -0.247 RESID 97 (N): CB 38.189 38.189 39.420 -1.231 RESID 97 (N): H 8.336 8.336 8.596 -0.260 RESID 98 (G): N 112.937 112.937 107.765 5.172 RESID 98 (G): CA 45.032 45.032 45.593 -0.560 RESID 98 (G): H 10.653 10.653 8.780 1.873 RESID 99 (Y): N 115.956 115.956 118.110 -2.154 RESID 99 (Y): HA 5.061 5.061 4.992 0.069 RESID 99 (Y): CA 56.189 56.189 57.757 -1.568 RESID 99 (Y): CB 43.044 43.044 42.673 0.370 RESID 99 (Y): H 7.630 7.630 8.520 -0.890 RESID 100 (I): N 127.360 127.360 124.657 2.703 RESID 100 (I): HA 4.784 4.784 4.442 0.342 RESID 100 (I): CA 61.019 61.019 60.393 0.626 RESID 100 (I): CB 38.985 38.985 39.568 -0.583 RESID 100 (I): H 10.174 10.174 8.930 1.244 RESID 101 (S): N 124.117 124.117 123.477 0.640 RESID 101 (S): HA 4.885 4.885 4.841 0.044 RESID 101 (S): CA 55.722 55.722 56.135 -0.413 RESID 101 (S): CB 66.631 66.631 65.827 0.804 RESID 101 (S): H 8.977 8.977 8.506 0.471 RESID 102 (A): N 123.057 123.057 123.226 -0.169 RESID 102 (A): HA 3.924 3.924 4.128 -0.204 RESID 102 (A): CA 55.954 55.954 55.153 0.801 RESID 102 (A): CB 17.891 17.891 18.367 -0.476 RESID 102 (A): H 9.261 9.261 8.926 0.335 RESID 103 (A): N 118.685 118.685 121.179 -2.494 RESID 103 (A): HA 4.024 4.024 3.971 0.053 RESID 103 (A): CA 55.219 55.219 54.849 0.370 RESID 103 (A): CB 18.315 18.315 18.475 -0.160 RESID 103 (A): H 8.271 8.271 7.673 0.598 RESID 104 (E): N 119.737 119.737 118.911 0.826 RESID 104 (E): HA 4.037 4.037 4.103 -0.066 RESID 104 (E): CA 59.250 59.250 58.971 0.279 RESID 104 (E): CB 29.216 29.216 29.926 -0.710 RESID 104 (E): H 7.857 7.857 7.494 0.363 RESID 105 (L): N 122.037 122.037 120.560 1.477 RESID 105 (L): HA 4.036 4.036 3.906 0.130 RESID 105 (L): CA 58.052 58.052 57.839 0.213 RESID 105 (L): CB 42.114 42.114 41.853 0.261 RESID 105 (L): H 8.685 8.685 8.419 0.266 RESID 106 (R): N 118.484 118.484 118.405 0.079 RESID 106 (R): HA 3.708 3.708 3.822 -0.114 RESID 106 (R): CA 60.030 60.030 59.822 0.208 RESID 106 (R): CB 30.317 30.317 29.852 0.465 RESID 106 (R): H 8.682 8.682 7.803 0.879 RESID 107 (H): N 118.917 118.917 117.572 1.345 RESID 107 (H): HA 4.296 4.296 4.315 -0.019 RESID 107 (H): CA 59.842 59.842 59.703 0.139 RESID 107 (H): CB 30.576 30.576 29.339 1.237 RESID 107 (H): H 7.803 7.803 7.784 0.019 RESID 108 (V): N 119.662 119.662 119.507 0.155 RESID 108 (V): HA 3.458 3.458 3.581 -0.123 RESID 108 (V): CA 66.452 66.452 66.374 0.078 RESID 108 (V): CB 31.593 31.593 31.179 0.414 RESID 108 (V): H 7.887 7.887 7.207 0.680 RESID 109 (M): N 115.981 115.981 117.507 -1.526 RESID 109 (M): HA 4.296 4.296 4.171 0.125 RESID 109 (M): CA 57.062 57.062 57.520 -0.458 RESID 109 (M): H 8.128 8.128 7.777 0.351 RESID 110 (T): N 116.866 116.866 116.419 0.447 RESID 110 (T): HA 4.080 4.080 4.109 -0.029 RESID 110 (T): CA 66.402 66.402 66.124 0.278 RESID 110 (T): CB 68.574 68.574 68.204 0.370 RESID 110 (T): H 8.302 8.302 8.135 0.167 RESID 111 (N): N 122.811 122.811 120.885 1.926 RESID 111 (N): HA 4.445 4.445 4.419 0.026 RESID 111 (N): CA 55.811 55.811 55.544 0.267 RESID 111 (N): CB 37.975 37.975 38.297 -0.322 RESID 111 (N): H 7.849 7.849 7.784 0.065 RESID 112 (L): N 118.869 118.869 118.693 0.176 RESID 112 (L): HA 4.345 4.345 4.264 0.081 RESID 112 (L): CA 55.091 55.091 55.807 -0.716 RESID 112 (L): CB 42.080 42.080 42.582 -0.502 RESID 112 (L): H 7.666 7.666 7.560 0.106 RESID 113 (G): N 107.124 107.124 106.358 0.766 RESID 113 (G): CA 45.416 45.416 44.579 0.837 RESID 113 (G): H 7.818 7.818 7.816 0.002 RESID 114 (E): N 120.113 120.113 120.899 -0.786 RESID 114 (E): HA 4.427 4.427 4.699 -0.272 RESID 114 (E): CA 54.596 54.596 54.407 0.189 RESID 114 (E): CB 30.710 30.710 32.765 -2.055 RESID 114 (E): H 7.895 7.895 7.735 0.160 RESID 115 (K): N 124.920 124.920 122.378 2.542 RESID 115 (K): HA 4.380 4.380 4.589 -0.209 RESID 115 (K): CA 55.393 55.393 55.724 -0.330 RESID 115 (K): CB 32.045 32.045 32.899 -0.854 RESID 115 (K): H 8.583 8.583 8.495 0.088 RESID 116 (L): N 124.979 124.979 126.512 -1.533 RESID 116 (L): HA 4.767 4.767 4.970 -0.203 RESID 116 (L): CA 54.081 54.081 53.714 0.367 RESID 116 (L): CB 44.532 44.532 43.328 1.204 RESID 116 (L): H 8.082 8.082 8.539 -0.457 RESID 117 (T): N 114.448 114.448 114.955 -0.507 RESID 117 (T): HA 4.452 4.452 4.300 0.152 RESID 117 (T): CA 60.690 60.690 60.855 -0.165 RESID 117 (T): CB 71.051 71.051 70.269 0.782 RESID 117 (T): H 9.172 9.172 8.356 0.816 RESID 118 (D): N 121.175 121.175 120.343 0.832 RESID 118 (D): HA 4.213 4.213 4.321 -0.108 RESID 118 (D): CA 57.992 57.992 57.862 0.130 RESID 118 (D): CB 39.670 39.670 40.483 -0.813 RESID 118 (D): H 8.889 8.889 8.812 0.077 RESID 119 (E): N 119.386 119.386 119.226 0.160 RESID 119 (E): HA 4.088 4.088 4.134 -0.046 RESID 119 (E): CA 60.013 60.013 58.787 1.226 RESID 119 (E): CB 29.172 29.172 29.620 -0.448 RESID 119 (E): H 8.665 8.665 7.905 0.760 RESID 120 (E): N 120.564 120.564 120.314 0.250 RESID 120 (E): HA 3.982 3.982 4.027 -0.045 RESID 120 (E): CA 59.252 59.252 59.469 -0.218 RESID 120 (E): CB 30.760 30.760 29.535 1.225 RESID 120 (E): H 7.715 7.715 7.450 0.265 RESID 121 (V): N 120.955 120.955 119.169 1.786 RESID 121 (V): HA 3.456 3.456 3.588 -0.132 RESID 121 (V): CA 66.881 66.881 66.771 0.110 RESID 121 (V): CB 31.330 31.330 31.616 -0.286 RESID 121 (V): H 8.050 8.050 7.971 0.079 RESID 122 (D): N 120.016 120.016 120.063 -0.047 RESID 122 (D): HA 4.363 4.363 4.236 0.127 RESID 122 (D): CA 57.714 57.714 57.538 0.175 RESID 122 (D): CB 40.453 40.453 40.475 -0.022 RESID 122 (D): H 7.980 7.980 7.587 0.393 RESID 123 (E): N 119.913 119.913 119.329 0.584 RESID 123 (E): HA 4.045 4.045 4.005 0.040 RESID 123 (E): CA 59.305 59.305 58.916 0.389 RESID 123 (E): CB 29.279 29.279 29.444 -0.165 RESID 123 (E): H 8.033 8.033 7.715 0.318 RESID 124 (M): N 119.642 119.642 119.515 0.127 RESID 124 (M): HA 4.175 4.175 4.147 0.028 RESID 124 (M): CA 60.420 60.420 59.147 1.273 RESID 124 (M): CB 33.408 33.408 32.794 0.614 RESID 124 (M): H 7.930 7.930 7.467 0.463 RESID 125 (I): N 119.663 119.663 118.906 0.757 RESID 125 (I): HA 3.709 3.709 3.680 0.029 RESID 125 (I): CA 64.339 64.339 64.219 0.120 RESID 125 (I): CB 36.335 36.335 36.561 -0.226 RESID 125 (I): H 8.147 8.147 8.037 0.110 RESID 126 (R): N 118.998 118.998 118.889 0.109 RESID 126 (R): HA 4.072 4.072 3.957 0.115 RESID 126 (R): CA 59.828 59.828 59.388 0.440 RESID 126 (R): CB 30.331 30.331 30.165 0.166 RESID 126 (R): H 8.431 8.431 7.952 0.479 RESID 127 (E): N 116.058 116.058 118.475 -2.417 RESID 127 (E): HA 3.984 3.984 4.180 -0.196 RESID 127 (E): CA 58.805 58.805 58.411 0.394 RESID 127 (E): CB 29.806 29.806 30.003 -0.197 RESID 127 (E): H 7.899 7.899 7.813 0.086 RESID 128 (A): N 117.702 117.702 119.806 -2.104 RESID 128 (A): HA 4.453 4.453 4.174 0.279 RESID 128 (A): CA 51.720 51.720 53.270 -1.550 RESID 128 (A): CB 22.386 22.386 19.329 3.057 RESID 128 (A): H 7.222 7.222 7.384 -0.162 RESID 129 (D): N 117.996 117.996 119.466 -1.470 RESID 129 (D): HA 4.497 4.497 4.718 -0.221 RESID 129 (D): CA 54.336 54.336 54.211 0.125 RESID 129 (D): CB 40.682 40.682 39.629 1.053 RESID 129 (D): H 7.947 7.947 8.001 -0.054 RESID 130 (I): N 128.199 128.199 124.042 4.157 RESID 130 (I): HA 3.908 3.908 3.880 0.028 RESID 130 (I): CA 63.433 63.433 63.498 -0.065 RESID 130 (I): CB 38.738 38.738 38.580 0.158 RESID 130 (I): H 8.399 8.399 8.002 0.397 RESID 131 (D): N 116.628 116.628 117.421 -0.793 RESID 131 (D): HA 4.513 4.513 4.519 -0.006 RESID 131 (D): CA 53.828 53.828 53.719 0.109 RESID 131 (D): CB 39.989 39.989 40.509 -0.520 RESID 131 (D): H 8.258 8.258 7.932 0.326 RESID 132 (G): N 108.616 108.616 108.580 0.036 RESID 132 (G): CA 47.527 47.527 46.028 1.499 RESID 132 (G): H 7.559 7.559 7.673 -0.114 RESID 133 (D): N 120.901 120.901 119.697 1.204 RESID 133 (D): HA 4.478 4.478 4.594 -0.116 RESID 133 (D): CA 53.653 53.653 53.557 0.096 RESID 133 (D): CB 40.271 40.271 41.391 -1.120 RESID 133 (D): H 8.340 8.340 8.722 -0.382 RESID 134 (G): N 112.918 112.918 108.875 4.043 RESID 134 (G): CA 45.868 45.868 44.977 0.891 RESID 134 (G): H 10.366 10.366 8.741 1.625 RESID 135 (Q): N 115.297 115.297 117.908 -2.611 RESID 135 (Q): HA 4.917 4.917 4.658 0.259 RESID 135 (Q): CA 53.227 53.227 54.899 -1.672 RESID 135 (Q): CB 32.342 32.342 33.611 -1.268 RESID 135 (Q): H 8.012 8.012 8.555 -0.543 RESID 136 (V): N 125.463 125.463 122.118 3.345 RESID 136 (V): HA 5.218 5.218 5.060 0.158 RESID 136 (V): CA 61.663 61.663 60.952 0.711 RESID 136 (V): CB 33.758 33.758 32.659 1.099 RESID 136 (V): H 9.133 9.133 8.660 0.473 RESID 137 (N): N 129.402 129.402 125.771 3.631 RESID 137 (N): HA 5.299 5.299 4.838 0.461 RESID 137 (N): CA 51.026 51.026 50.847 0.179 RESID 137 (N): CB 38.285 38.285 39.537 -1.252 RESID 137 (N): H 9.634 9.634 8.444 1.190 RESID 138 (Y): N 118.585 118.585 121.961 -3.376 RESID 138 (Y): HA 3.342 3.342 3.842 -0.500 RESID 138 (Y): CA 62.517 62.517 63.479 -0.962 RESID 138 (Y): CB 37.696 37.696 38.300 -0.604 RESID 138 (Y): H 8.400 8.400 8.828 -0.428 RESID 139 (E): N 118.692 118.692 119.369 -0.677 RESID 139 (E): HA 3.618 3.618 3.739 -0.121 RESID 139 (E): CA 60.314 60.314 59.958 0.356 RESID 139 (E): CB 29.000 29.000 29.241 -0.241 RESID 139 (E): H 8.095 8.095 8.467 -0.372 RESID 140 (E): N 119.980 119.980 119.099 0.881 RESID 140 (E): HA 3.905 3.905 4.066 -0.161 RESID 140 (E): CA 58.532 58.532 59.299 -0.767 RESID 140 (E): CB 29.707 29.707 29.625 0.082 RESID 140 (E): H 8.759 8.759 8.820 -0.061 RESID 141 (F): N 123.408 123.408 121.356 2.052 RESID 141 (F): HA 3.731 3.731 4.114 -0.383 RESID 141 (F): CA 61.983 61.983 61.740 0.242 RESID 141 (F): CB 40.173 40.173 39.350 0.823 RESID 141 (F): H 8.639 8.639 8.215 0.424 RESID 142 (V): N 119.839 119.839 119.474 0.365 RESID 142 (V): HA 3.044 3.044 3.445 -0.401 RESID 142 (V): CA 67.118 67.118 66.445 0.673 RESID 142 (V): CB 31.515 31.515 31.395 0.120 RESID 142 (V): H 8.781 8.781 8.527 0.254 RESID 143 (Q): N 118.240 118.240 120.087 -1.847 RESID 143 (Q): HA 3.802 3.802 3.985 -0.183 RESID 143 (Q): CA 58.817 58.817 58.960 -0.143 RESID 143 (Q): CB 28.175 28.175 28.597 -0.422 RESID 143 (Q): H 7.491 7.491 7.865 -0.374 RESID 144 (M): N 116.028 116.028 117.792 -1.764 RESID 144 (M): HA 4.145 4.145 4.168 -0.023 RESID 144 (M): CA 55.939 55.939 57.339 -1.400 RESID 144 (M): CB 31.345 31.345 32.548 -1.203 RESID 144 (M): H 7.176 7.176 7.880 -0.704 RESID 145 (M): N 116.272 116.272 116.678 -0.406 RESID 145 (M): HA 4.301 4.301 4.216 0.085 RESID 145 (M): CA 55.416 55.416 57.710 -2.294 RESID 145 (M): CB 32.831 32.831 33.073 -0.242 RESID 145 (M): H 7.831 7.831 7.476 0.355 RESID 146 (T): N 110.389 110.389 112.783 -2.394 RESID 146 (T): HA 4.308 4.308 4.339 -0.031 RESID 146 (T): CA 61.942 61.942 62.116 -0.174 RESID 146 (T): CB 70.244 70.244 68.915 1.329 RESID 146 (T): H 7.474 7.474 7.693 -0.219 RESID 147 (A): N 126.864 126.864 123.408 3.456 RESID 147 (A): HA 4.208 4.208 4.594 -0.386 RESID 147 (A): CA 52.998 52.998 50.721 2.277 RESID 147 (A): CB 19.116 19.116 20.745 -1.629 RESID 147 (A): H 7.622 7.622 7.017 0.605 N HA C CA CB H RESID 3 (Q): 2.198 -0.163 ----- 0.481 -1.287 0.516 RESID 4 (L): -1.970 -0.072 ----- -0.069 1.054 -0.155 RESID 5 (T): -2.050 -0.035 ----- -0.109 0.347 0.268 RESID 6 (E): -1.424 0.018 ----- -0.616 -0.206 0.078 RESID 7 (E): 2.090 0.004 ----- 1.088 -0.172 0.004 RESID 8 (Q): 1.574 -0.294 ----- 0.009 0.321 0.046 RESID 9 (I): -1.418 -0.281 ----- 0.810 -0.128 0.129 RESID 10 (A): 0.543 0.131 ----- 0.024 -0.298 -0.363 RESID 11 (E): 1.188 0.033 ----- 1.019 0.120 -0.159 RESID 12 (F): 1.030 0.612 ----- -2.464 -1.703 0.852 RESID 13 (K): 4.796 -0.167 ----- -0.120 -0.179 0.373 RESID 14 (E): 1.119 -0.013 ----- 0.556 0.147 -0.002 RESID 15 (A): 0.398 0.167 ----- 0.385 -0.252 0.381 RESID 16 (F): -0.214 -0.264 ----- 0.995 0.752 0.855 RESID 17 (S): 0.289 0.018 ----- 0.290 -0.362 0.346 RESID 18 (L): 1.022 -0.069 ----- 0.419 -0.368 0.052 RESID 19 (F): -0.724 -0.226 ----- -0.208 2.067 -0.206 RESID 20 (D): -1.595 0.118 ----- -1.242 -0.776 0.257 RESID 21 (K): -0.368 -0.047 ----- -0.259 0.057 -0.437 RESID 22 (D): -1.268 -0.002 ----- -0.651 -0.754 -0.108 RESID 23 (G): 0.371 ----- ----- 0.886 ----- -0.053 RESID 24 (D): 0.915 0.000 ----- 0.113 -1.125 0.123 RESID 25 (G): 3.287 ----- ----- 0.011 ----- 1.275 RESID 26 (T): 0.327 -0.218 ----- -1.115 0.280 -0.361 RESID 27 (I): 1.083 -0.012 ----- 0.854 0.768 0.970 RESID 28 (T): -0.670 -0.123 ----- -0.219 0.432 -0.545 RESID 29 (T): -0.119 -0.224 ----- 0.040 -0.945 0.399 RESID 30 (K): -0.606 -0.039 ----- -0.234 0.306 -0.111 RESID 31 (E): 0.970 -0.022 ----- -0.080 -0.073 -0.047 RESID 32 (L): -0.217 -0.071 ----- 0.868 0.034 0.106 RESID 33 (G): 1.525 ----- ----- 0.739 ----- 0.788 RESID 34 (T): 0.132 -0.014 ----- -0.129 0.125 0.292 RESID 35 (V): 0.807 0.101 ----- 0.142 0.003 0.017 RESID 36 (M): 1.925 -0.173 ----- 1.105 -0.120 0.618 RESID 37 (R): -0.221 0.807 ----- -0.543 -0.325 0.669 RESID 38 (S): 5.869 0.117 ----- 0.969 -0.199 0.266 RESID 39 (L): 0.448 0.098 ----- -1.036 -0.472 -0.183 RESID 40 (G): 1.401 ----- ----- 1.045 ----- -0.046 RESID 41 (Q): -1.862 0.032 ----- -0.253 0.122 -0.402 RESID 42 (N): -6.251 0.183 ----- 1.290 0.261 0.215 RESID 43 (P): ----- 0.138 ----- -0.440 -0.379 ----- RESID 44 (T): -0.180 0.038 ----- 0.243 0.512 0.483 RESID 45 (E): -2.300 0.102 ----- -0.429 ----- -0.245 RESID 46 (A): -0.512 -0.111 ----- 0.374 -0.053 -0.001 RESID 47 (E): -0.988 -0.037 ----- 0.225 0.184 0.209 RESID 48 (L): 0.153 0.119 ----- -0.205 0.604 -0.481 RESID 49 (Q): 0.155 -0.138 ----- -0.165 0.294 0.465 RESID 50 (D): 1.244 -0.018 ----- 0.663 -0.012 0.325 RESID 51 (M): -0.907 -0.028 ----- 0.311 0.269 0.577 RESID 52 (I): -1.078 0.012 ----- -0.689 -0.318 -0.371 RESID 53 (N): 0.393 -0.070 ----- 0.072 0.174 0.591 RESID 54 (E): -2.524 -0.108 ----- 0.661 1.341 -0.390 RESID 55 (V): 2.381 0.028 ----- 0.109 1.393 -0.083 RESID 56 (D): -0.245 -0.208 ----- 0.331 0.287 0.086 RESID 57 (A): 1.348 0.055 ----- 0.545 -0.229 -0.240 RESID 58 (D): -2.503 0.056 ----- -0.807 -0.906 0.140 RESID 59 (G): -0.660 ----- ----- 1.338 ----- -0.327 RESID 60 (N): 0.163 -0.148 ----- 0.338 -2.075 -0.596 RESID 61 (G): 3.703 ----- ----- 0.163 ----- 1.454 RESID 62 (T): -1.726 -0.390 ----- -0.677 -0.316 -0.662 RESID 63 (I): 0.587 0.431 ----- -1.731 0.743 0.087 RESID 64 (D): 0.711 0.595 ----- -1.567 -0.579 0.630 RESID 65 (F): -1.501 0.445 ----- 1.815 -0.683 0.177 RESID 66 (P): ----- 0.244 ----- 2.036 0.073 ----- RESID 67 (E): -1.163 0.033 ----- -0.591 0.908 0.361 RESID 68 (F): 4.386 -0.488 ----- 0.549 1.215 1.053 RESID 69 (L): -0.869 -0.472 ----- -0.260 0.249 1.572 RESID 70 (T): 1.107 -0.084 ----- 0.363 -0.094 -0.446 RESID 71 (M): -1.374 -0.277 ----- -0.284 -1.266 -0.250 RESID 72 (M): 0.377 -0.331 ----- -2.947 -4.012 0.215 RESID 73 (A): -1.452 0.132 ----- -1.554 1.342 -0.047 RESID 74 (R): -0.344 0.186 ----- -1.710 0.448 -0.804 RESID 76 (M): ----- 0.216 ----- -1.930 0.077 ----- RESID 77 (K): 3.078 -0.134 ----- 0.426 -1.242 0.344 RESID 78 (D): 0.902 -0.200 ----- 1.547 -2.191 0.010 RESID 79 (T): -0.103 0.040 ----- -0.572 0.065 -0.059 RESID 80 (D): 0.921 0.093 ----- -0.046 0.949 -0.296 RESID 81 (S): -0.239 0.271 ----- -2.289 0.497 0.086 RESID 82 (E): 0.667 0.118 ----- -0.959 0.480 -0.430 RESID 83 (E): 0.287 0.028 ----- 0.220 0.672 -0.316 RESID 84 (E): -1.709 -0.107 ----- 0.262 0.093 -0.132 RESID 85 (I): 3.209 -0.233 ----- 0.134 -0.650 0.182 RESID 86 (R): 1.004 0.037 ----- 0.527 -0.075 0.573 RESID 87 (E): -0.848 0.125 ----- -0.146 0.745 -0.561 RESID 88 (A): -0.204 0.342 ----- 0.516 -0.331 0.173 RESID 89 (F): -1.305 -0.708 ----- 0.529 0.230 0.743 RESID 90 (R): -3.083 -0.162 ----- 0.043 0.712 0.269 RESID 91 (V): 0.968 -0.176 ----- 0.738 0.261 -0.121 RESID 92 (F): 2.701 -0.185 ----- 1.462 0.949 0.499 RESID 93 (D): -2.294 -0.222 ----- -2.241 -1.420 0.169 RESID 94 (K): 0.994 -0.205 ----- 0.672 0.149 -0.979 RESID 95 (D): -1.220 0.040 ----- -0.631 -0.669 -0.135 RESID 96 (G): 0.919 ----- ----- 1.155 ----- 0.109 RESID 97 (N): 1.732 0.005 ----- -0.247 -1.231 -0.260 RESID 98 (G): 5.172 ----- ----- -0.560 ----- 1.873 RESID 99 (Y): -2.154 0.069 ----- -1.568 0.370 -0.890 RESID 100 (I): 2.703 0.342 ----- 0.626 -0.583 1.244 RESID 101 (S): 0.640 0.044 ----- -0.413 0.804 0.471 RESID 102 (A): -0.169 -0.204 ----- 0.801 -0.476 0.335 RESID 103 (A): -2.494 0.053 ----- 0.370 -0.160 0.598 RESID 104 (E): 0.826 -0.066 ----- 0.279 -0.710 0.363 RESID 105 (L): 1.477 0.130 ----- 0.213 0.261 0.266 RESID 106 (R): 0.079 -0.114 ----- 0.208 0.465 0.879 RESID 107 (H): 1.345 -0.019 ----- 0.139 1.237 0.019 RESID 108 (V): 0.155 -0.123 ----- 0.078 0.414 0.680 RESID 109 (M): -1.526 0.125 ----- -0.458 ----- 0.351 RESID 110 (T): 0.447 -0.029 ----- 0.278 0.370 0.167 RESID 111 (N): 1.926 0.026 ----- 0.267 -0.322 0.065 RESID 112 (L): 0.176 0.081 ----- -0.716 -0.502 0.106 RESID 113 (G): 0.766 ----- ----- 0.837 ----- 0.002 RESID 114 (E): -0.786 -0.272 ----- 0.189 -2.055 0.160 RESID 115 (K): 2.542 -0.209 ----- -0.330 -0.854 0.088 RESID 116 (L): -1.533 -0.203 ----- 0.367 1.204 -0.457 RESID 117 (T): -0.507 0.152 ----- -0.165 0.782 0.816 RESID 118 (D): 0.832 -0.108 ----- 0.130 -0.813 0.077 RESID 119 (E): 0.160 -0.046 ----- 1.226 -0.448 0.760 RESID 120 (E): 0.250 -0.045 ----- -0.218 1.225 0.265 RESID 121 (V): 1.786 -0.132 ----- 0.110 -0.286 0.079 RESID 122 (D): -0.047 0.127 ----- 0.175 -0.022 0.393 RESID 123 (E): 0.584 0.040 ----- 0.389 -0.165 0.318 RESID 124 (M): 0.127 0.028 ----- 1.273 0.614 0.463 RESID 125 (I): 0.757 0.029 ----- 0.120 -0.226 0.110 RESID 126 (R): 0.109 0.115 ----- 0.440 0.166 0.479 RESID 127 (E): -2.417 -0.196 ----- 0.394 -0.197 0.086 RESID 128 (A): -2.104 0.279 ----- -1.550 3.057 -0.162 RESID 129 (D): -1.470 -0.221 ----- 0.125 1.053 -0.054 RESID 130 (I): 4.157 0.028 ----- -0.065 0.158 0.397 RESID 131 (D): -0.793 -0.006 ----- 0.109 -0.520 0.326 RESID 132 (G): 0.036 ----- ----- 1.499 ----- -0.114 RESID 133 (D): 1.204 -0.116 ----- 0.096 -1.120 -0.382 RESID 134 (G): 4.043 ----- ----- 0.891 ----- 1.625 RESID 135 (Q): -2.611 0.259 ----- -1.672 -1.268 -0.543 RESID 136 (V): 3.345 0.158 ----- 0.711 1.099 0.473 RESID 137 (N): 3.631 0.461 ----- 0.179 -1.252 1.190 RESID 138 (Y): -3.376 -0.500 ----- -0.962 -0.604 -0.428 RESID 139 (E): -0.677 -0.121 ----- 0.356 -0.241 -0.372 RESID 140 (E): 0.881 -0.161 ----- -0.767 0.082 -0.061 RESID 141 (F): 2.052 -0.383 ----- 0.242 0.823 0.424 RESID 142 (V): 0.365 -0.401 ----- 0.673 0.120 0.254 RESID 143 (Q): -1.847 -0.183 ----- -0.143 -0.422 -0.374 RESID 144 (M): -1.764 -0.023 ----- -1.400 -1.203 -0.704 RESID 145 (M): -0.406 0.085 ----- -2.294 -0.242 0.355 RESID 146 (T): -2.394 -0.031 ----- -0.174 1.329 -0.219 RESID 147 (A): 3.456 -0.386 ----- 2.277 -1.629 0.605 DATA CS_STAT_INFO N RMS: 1.855 ppm Count: 141 Average Difference: -0.241 +/- 1.846 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 156 Average Difference: 0.000 +/- 0.234 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: 0.889 ppm Count: 145 Average Difference: -0.017 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 132 Average Difference: 0.041 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 141 Average Difference: -0.159 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.671 -0.031 RESID 2 (D): CA 54.613 54.613 54.224 0.389 RESID 2 (D): CB 41.351 41.351 41.389 -0.038 RESID 3 (Q): N 120.300 120.300 119.092 1.208 RESID 3 (Q): HA 4.373 4.373 4.691 -0.318 RESID 3 (Q): CA 55.498 55.498 55.034 0.464 RESID 3 (Q): CB 29.778 29.778 31.042 -1.264 RESID 3 (Q): H 8.388 8.388 7.970 0.418 RESID 4 (L): N 123.525 123.525 122.780 0.745 RESID 4 (L): HA 4.687 4.687 5.000 -0.313 RESID 4 (L): CA 54.359 54.359 54.141 0.218 RESID 4 (L): CB 43.653 43.653 42.386 1.266 RESID 4 (L): H 8.299 8.299 8.556 -0.257 RESID 5 (T): N 113.299 113.299 115.487 -2.188 RESID 5 (T): HA 4.476 4.476 4.641 -0.165 RESID 5 (T): CA 60.463 60.463 59.778 0.685 RESID 5 (T): CB 71.250 71.250 71.075 0.175 RESID 5 (T): H 8.651 8.651 8.214 0.437 RESID 6 (E): N 120.620 120.620 121.331 -0.711 RESID 6 (E): HA 3.975 3.975 4.038 -0.063 RESID 6 (E): CA 59.935 59.935 60.248 -0.313 RESID 6 (E): CB 29.199 29.199 29.437 -0.238 RESID 6 (E): H 9.014 9.014 8.942 0.072 RESID 7 (E): N 119.586 119.586 118.155 1.431 RESID 7 (E): HA 4.068 4.068 4.033 0.035 RESID 7 (E): CA 59.943 59.943 59.014 0.929 RESID 7 (E): CB 29.078 29.078 29.353 -0.275 RESID 7 (E): H 8.713 8.713 8.250 0.463 RESID 8 (Q): N 120.413 120.413 119.137 1.276 RESID 8 (Q): HA 3.825 3.825 4.007 -0.182 RESID 8 (Q): CA 58.775 58.775 58.482 0.293 RESID 8 (Q): CB 29.460 29.460 29.001 0.459 RESID 8 (Q): H 7.719 7.719 7.419 0.300 RESID 9 (I): N 119.362 119.362 120.730 -1.368 RESID 9 (I): HA 3.668 3.668 3.916 -0.248 RESID 9 (I): CA 66.235 66.235 64.941 1.294 RESID 9 (I): CB 37.821 37.821 38.004 -0.183 RESID 9 (I): H 8.267 8.267 8.625 -0.358 RESID 10 (A): N 121.321 121.321 121.412 -0.091 RESID 10 (A): HA 4.118 4.118 4.017 0.101 RESID 10 (A): CA 55.397 55.397 55.439 -0.042 RESID 10 (A): CB 17.796 17.796 17.992 -0.196 RESID 10 (A): H 8.023 8.023 8.403 -0.380 RESID 11 (E): N 119.865 119.865 119.311 0.554 RESID 11 (E): HA 4.141 4.141 4.079 0.062 RESID 11 (E): CA 59.411 59.411 58.967 0.444 RESID 11 (E): CB 29.208 29.208 29.442 -0.234 RESID 11 (E): H 7.761 7.761 7.523 0.238 RESID 12 (F): N 119.971 119.971 119.236 0.735 RESID 12 (F): HA 5.023 5.023 4.393 0.630 RESID 12 (F): CA 58.712 58.712 60.231 -1.519 RESID 12 (F): CB 37.517 37.517 38.399 -0.882 RESID 12 (F): H 8.479 8.479 7.566 0.913 RESID 13 (K): N 123.604 123.604 119.979 3.625 RESID 13 (K): HA 3.974 3.974 4.141 -0.167 RESID 13 (K): CA 59.956 59.956 59.899 0.057 RESID 13 (K): CB 31.778 31.778 32.227 -0.449 RESID 13 (K): H 9.222 9.222 8.686 0.536 RESID 14 (E): N 120.976 120.976 117.866 3.110 RESID 14 (E): HA 4.113 4.113 4.132 -0.019 RESID 14 (E): CA 59.562 59.562 59.203 0.359 RESID 14 (E): CB 29.415 29.415 29.343 0.072 RESID 14 (E): H 7.924 7.924 7.836 0.088 RESID 15 (A): N 122.303 122.303 122.237 0.066 RESID 15 (A): HA 4.324 4.324 4.181 0.143 RESID 15 (A): CA 55.138 55.138 54.892 0.246 RESID 15 (A): CB 18.002 18.002 18.354 -0.352 RESID 15 (A): H 7.990 7.990 7.797 0.193 RESID 16 (F): N 119.011 119.011 119.112 -0.101 RESID 16 (F): HA 3.270 3.270 3.534 -0.264 RESID 16 (F): CA 61.988 61.988 61.076 0.912 RESID 16 (F): CB 39.906 39.906 39.112 0.794 RESID 16 (F): H 8.666 8.666 7.764 0.902 RESID 17 (S): N 113.988 113.988 113.612 0.376 RESID 17 (S): HA 4.086 4.086 4.020 0.066 RESID 17 (S): CA 61.532 61.532 60.979 0.553 RESID 17 (S): CB 62.921 62.921 63.205 -0.284 RESID 17 (S): H 8.202 8.202 7.853 0.349 RESID 18 (L): N 120.913 120.913 120.684 0.229 RESID 18 (L): HA 3.950 3.950 4.000 -0.050 RESID 18 (L): CA 57.487 57.487 57.286 0.201 RESID 18 (L): CB 41.523 41.523 42.128 -0.605 RESID 18 (L): H 7.280 7.280 7.216 0.064 RESID 19 (F): N 113.613 113.613 114.997 -1.384 RESID 19 (F): HA 4.032 4.032 4.216 -0.184 RESID 19 (F): CA 59.406 59.406 60.028 -0.622 RESID 19 (F): CB 41.557 41.557 39.407 2.150 RESID 19 (F): H 7.070 7.070 7.315 -0.245 RESID 20 (D): N 117.393 117.393 119.539 -2.146 RESID 20 (D): HA 4.593 4.593 4.386 0.207 RESID 20 (D): CA 52.468 52.468 54.538 -2.070 RESID 20 (D): CB 39.296 39.296 39.959 -0.662 RESID 20 (D): H 7.790 7.790 7.511 0.279 RESID 21 (K): N 124.292 124.292 123.770 0.522 RESID 21 (K): HA 3.978 3.978 4.019 -0.041 RESID 21 (K): CA 58.320 58.320 57.898 0.422 RESID 21 (K): CB 32.673 32.673 32.562 0.111 RESID 21 (K): H 7.707 7.707 8.115 -0.408 RESID 22 (D): N 114.139 114.139 115.045 -0.906 RESID 22 (D): HA 4.580 4.580 4.484 0.096 RESID 22 (D): CA 52.791 52.791 53.917 -1.126 RESID 22 (D): CB 39.565 39.565 40.367 -0.802 RESID 22 (D): H 8.025 8.025 8.187 -0.162 RESID 23 (G): N 109.378 109.378 110.057 -0.679 RESID 23 (G): CA 47.216 47.216 46.257 0.959 RESID 23 (G): H 7.661 7.661 7.850 -0.189 RESID 24 (D): N 121.022 121.022 121.794 -0.772 RESID 24 (D): HA 4.515 4.515 4.589 -0.074 RESID 24 (D): CA 53.678 53.678 53.323 0.355 RESID 24 (D): CB 40.503 40.503 42.021 -1.518 RESID 24 (D): H 8.466 8.466 8.542 -0.076 RESID 25 (G): N 112.810 112.810 110.160 2.650 RESID 25 (G): CA 45.346 45.346 45.428 -0.082 RESID 25 (G): H 10.507 10.507 9.290 1.217 RESID 26 (T): N 112.094 112.094 111.415 0.679 RESID 26 (T): HA 5.431 5.431 5.584 -0.153 RESID 26 (T): CA 59.576 59.576 60.666 -1.090 RESID 26 (T): CB 72.730 72.730 72.568 0.162 RESID 26 (T): H 8.191 8.191 8.549 -0.358 RESID 27 (I): N 126.447 126.447 125.356 1.091 RESID 27 (I): HA 4.767 4.767 4.659 0.108 RESID 27 (I): CA 61.130 61.130 60.368 0.762 RESID 27 (I): CB 39.988 39.988 38.551 1.437 RESID 27 (I): H 9.845 9.845 8.962 0.883 RESID 28 (T): N 116.315 116.315 119.323 -3.008 RESID 28 (T): HA 4.894 4.894 4.959 -0.065 RESID 28 (T): CA 59.217 59.217 59.714 -0.497 RESID 28 (T): CB 72.480 72.480 71.332 1.148 RESID 28 (T): H 8.322 8.322 9.145 -0.823 RESID 29 (T): N 112.270 112.270 113.230 -0.960 RESID 29 (T): HA 3.790 3.790 4.032 -0.242 RESID 29 (T): CA 66.207 66.207 66.180 0.027 RESID 29 (T): CB 67.737 67.737 68.359 -0.622 RESID 29 (T): H 9.251 9.251 8.828 0.423 RESID 30 (K): N 121.127 121.127 121.965 -0.838 RESID 30 (K): HA 4.118 4.118 4.178 -0.059 RESID 30 (K): CA 59.257 59.257 59.281 -0.024 RESID 30 (K): CB 32.533 32.533 32.394 0.139 RESID 30 (K): H 7.569 7.569 7.509 0.060 RESID 31 (E): N 121.876 121.876 120.235 1.641 RESID 31 (E): HA 4.016 4.016 4.059 -0.043 RESID 31 (E): CA 59.457 59.457 59.376 0.081 RESID 31 (E): CB 29.551 29.551 29.619 -0.068 RESID 31 (E): H 7.715 7.715 7.747 -0.031 RESID 32 (L): N 120.674 120.674 120.661 0.013 RESID 32 (L): HA 4.194 4.194 4.206 -0.012 RESID 32 (L): CA 58.187 58.187 57.314 0.873 RESID 32 (L): CB 42.156 42.156 42.074 0.082 RESID 32 (L): H 8.592 8.592 8.527 0.065 RESID 33 (G): N 106.859 106.859 105.431 1.428 RESID 33 (G): CA 48.227 48.227 47.536 0.691 RESID 33 (G): H 8.861 8.861 8.003 0.858 RESID 34 (T): N 118.512 118.512 118.825 -0.313 RESID 34 (T): HA 3.935 3.935 4.041 -0.106 RESID 34 (T): CA 66.964 66.964 66.725 0.239 RESID 34 (T): CB 68.610 68.610 68.638 -0.028 RESID 34 (T): H 7.965 7.965 7.562 0.403 RESID 35 (V): N 122.456 122.456 121.754 0.702 RESID 35 (V): HA 3.571 3.571 3.683 -0.112 RESID 35 (V): CA 66.559 66.559 66.196 0.363 RESID 35 (V): CB 31.531 31.531 31.232 0.299 RESID 35 (V): H 7.532 7.532 7.484 0.048 RESID 36 (M): N 118.015 118.015 116.646 1.369 RESID 36 (M): HA 3.899 3.899 4.134 -0.235 RESID 36 (M): CA 60.156 60.156 58.672 1.484 RESID 36 (M): CB 31.731 31.731 31.320 0.411 RESID 36 (M): H 8.525 8.525 8.159 0.366 RESID 37 (R): N 119.604 119.604 119.915 -0.311 RESID 37 (R): HA 4.781 4.781 4.008 0.773 RESID 37 (R): CA 59.256 59.256 59.775 -0.519 RESID 37 (R): CB 29.613 29.613 29.593 0.020 RESID 37 (R): H 8.579 8.579 7.797 0.782 RESID 38 (S): N 119.543 119.543 113.428 6.115 RESID 38 (S): HA 4.396 4.396 4.294 0.102 RESID 38 (S): CA 61.758 61.758 60.775 0.983 RESID 38 (S): CB 62.691 62.691 62.722 -0.031 RESID 38 (S): H 7.939 7.939 7.675 0.264 RESID 39 (L): N 120.454 120.454 119.185 1.269 RESID 39 (L): HA 4.441 4.441 4.414 0.027 RESID 39 (L): CA 54.616 54.616 55.375 -0.759 RESID 39 (L): CB 42.130 42.130 42.574 -0.444 RESID 39 (L): H 7.394 7.394 7.526 -0.132 RESID 40 (G): N 107.378 107.378 106.328 1.050 RESID 40 (G): CA 45.615 45.615 44.515 1.100 RESID 40 (G): H 7.897 7.897 7.652 0.245 RESID 41 (Q): N 118.330 118.330 120.170 -1.840 RESID 41 (Q): HA 4.501 4.501 4.630 -0.129 RESID 41 (Q): CA 54.318 54.318 54.220 0.098 RESID 41 (Q): CB 30.494 30.494 30.918 -0.424 RESID 41 (Q): H 7.883 7.883 8.238 -0.355 RESID 42 (N): N 116.488 116.488 124.903 -8.415 RESID 42 (N): HA 5.212 5.212 5.113 0.099 RESID 42 (N): CA 51.128 51.128 49.518 1.610 RESID 42 (N): CB 39.171 39.171 39.187 -0.015 RESID 42 (N): H 8.697 8.697 8.593 0.104 RESID 43 (P): HA 4.784 4.784 4.663 0.121 RESID 43 (P): CA 62.322 62.322 62.445 -0.123 RESID 43 (P): CB 32.278 32.278 32.609 -0.331 RESID 44 (T): N 112.452 112.452 111.890 0.562 RESID 44 (T): HA 4.461 4.461 4.542 -0.081 RESID 44 (T): CA 60.411 60.411 59.734 0.677 RESID 44 (T): CB 71.068 71.068 72.023 -0.955 RESID 44 (T): H 8.678 8.678 8.082 0.596 RESID 45 (E): N 120.954 120.954 125.135 -4.181 RESID 45 (E): HA 4.010 4.010 3.927 0.083 RESID 45 (E): CA 59.883 59.883 60.420 -0.537 RESID 45 (E): H 8.803 8.803 9.127 -0.324 RESID 46 (A): N 120.643 120.643 120.481 0.162 RESID 46 (A): HA 4.117 4.117 4.164 -0.047 RESID 46 (A): CA 55.013 55.013 54.573 0.440 RESID 46 (A): CB 18.173 18.173 18.248 -0.075 RESID 46 (A): H 8.272 8.272 8.404 -0.132 RESID 47 (E): N 119.059 119.059 120.525 -1.466 RESID 47 (E): HA 4.035 4.035 4.082 -0.047 RESID 47 (E): CA 59.163 59.163 59.202 -0.039 RESID 47 (E): CB 29.926 29.926 29.533 0.393 RESID 47 (E): H 7.686 7.686 7.703 -0.017 RESID 48 (L): N 119.848 119.848 120.349 -0.501 RESID 48 (L): HA 4.025 4.025 3.884 0.141 RESID 48 (L): CA 57.841 57.841 58.176 -0.335 RESID 48 (L): CB 42.430 42.430 41.866 0.564 RESID 48 (L): H 8.036 8.036 8.484 -0.448 RESID 49 (Q): N 118.226 118.226 118.173 0.053 RESID 49 (Q): HA 3.803 3.803 3.973 -0.170 RESID 49 (Q): CA 58.561 58.561 58.865 -0.304 RESID 49 (Q): CB 28.242 28.242 27.861 0.381 RESID 49 (Q): H 8.323 8.323 7.785 0.538 RESID 50 (D): N 119.928 119.928 119.673 0.255 RESID 50 (D): HA 4.398 4.398 4.455 -0.057 RESID 50 (D): CA 57.609 57.609 56.904 0.705 RESID 50 (D): CB 40.633 40.633 40.833 -0.200 RESID 50 (D): H 8.147 8.147 7.434 0.713 RESID 51 (M): N 117.796 117.796 117.289 0.507 RESID 51 (M): HA 4.050 4.050 4.205 -0.155 RESID 51 (M): CA 59.555 59.555 58.964 0.591 RESID 51 (M): CB 32.846 32.846 32.624 0.222 RESID 51 (M): H 7.814 7.814 8.082 -0.268 RESID 52 (I): N 118.474 118.474 120.029 -1.555 RESID 52 (I): HA 3.599 3.599 3.560 0.039 RESID 52 (I): CA 64.106 64.106 65.072 -0.966 RESID 52 (I): CB 37.059 37.059 37.603 -0.544 RESID 52 (I): H 7.685 7.685 8.640 -0.955 RESID 53 (N): N 118.591 118.591 116.122 2.469 RESID 53 (N): HA 4.417 4.417 4.451 -0.034 RESID 53 (N): CA 55.905 55.905 55.459 0.446 RESID 53 (N): CB 37.991 37.991 37.947 0.044 RESID 53 (N): H 8.786 8.786 7.876 0.910 RESID 54 (E): N 115.327 115.327 117.007 -1.680 RESID 54 (E): HA 4.048 4.048 4.177 -0.129 RESID 54 (E): CA 59.077 59.077 58.167 0.910 RESID 54 (E): CB 30.925 30.925 30.100 0.825 RESID 54 (E): H 7.368 7.368 7.542 -0.174 RESID 55 (V): N 111.285 111.285 110.643 0.642 RESID 55 (V): HA 4.227 4.227 4.056 0.171 RESID 55 (V): CA 60.832 60.832 62.591 -1.759 RESID 55 (V): CB 33.316 33.316 32.072 1.244 RESID 55 (V): H 7.133 7.133 7.052 0.081 RESID 56 (D): N 121.291 121.291 121.911 -0.620 RESID 56 (D): HA 4.468 4.468 4.831 -0.363 RESID 56 (D): CA 53.700 53.700 54.194 -0.494 RESID 56 (D): CB 40.583 40.583 40.278 0.305 RESID 56 (D): H 7.567 7.567 7.823 -0.256 RESID 57 (A): N 131.432 131.432 129.659 1.773 RESID 57 (A): HA 4.229 4.229 4.184 0.045 RESID 57 (A): CA 54.355 54.355 53.643 0.712 RESID 57 (A): CB 19.695 19.695 19.830 -0.135 RESID 57 (A): H 8.064 8.064 8.000 0.064 RESID 58 (D): N 114.063 114.063 116.375 -2.312 RESID 58 (D): HA 4.637 4.637 4.612 0.025 RESID 58 (D): CA 52.768 52.768 53.524 -0.756 RESID 58 (D): CB 39.848 39.848 40.941 -1.093 RESID 58 (D): H 8.211 8.211 8.589 -0.378 RESID 59 (G): N 108.646 108.646 109.502 -0.856 RESID 59 (G): CA 47.200 47.200 45.934 1.266 RESID 59 (G): H 7.584 7.584 7.847 -0.263 RESID 60 (N): N 118.886 118.886 119.121 -0.235 RESID 60 (N): HA 4.620 4.620 4.742 -0.122 RESID 60 (N): CA 52.677 52.677 52.430 0.247 RESID 60 (N): CB 37.579 37.579 39.850 -2.272 RESID 60 (N): H 8.162 8.162 8.637 -0.475 RESID 61 (G): N 113.458 113.458 110.080 3.378 RESID 61 (G): CA 45.639 45.639 45.333 0.306 RESID 61 (G): H 10.568 10.568 9.309 1.259 RESID 62 (T): N 108.490 108.490 110.587 -2.097 RESID 62 (T): HA 4.800 4.800 4.903 -0.103 RESID 62 (T): CA 59.327 59.327 60.120 -0.792 RESID 62 (T): CB 72.409 72.409 72.248 0.161 RESID 62 (T): H 7.643 7.643 8.353 -0.710 RESID 63 (I): N 123.350 123.350 122.481 0.869 RESID 63 (I): HA 5.214 5.214 4.684 0.530 RESID 63 (I): CA 59.051 59.051 60.690 -1.639 RESID 63 (I): CB 39.605 39.605 38.971 0.634 RESID 63 (I): H 8.544 8.544 8.398 0.146 RESID 64 (D): N 128.480 128.480 128.330 0.150 RESID 64 (D): HA 5.507 5.507 4.917 0.590 RESID 64 (D): CA 51.985 51.985 54.124 -2.139 RESID 64 (D): CB 42.203 42.203 41.801 0.402 RESID 64 (D): H 8.902 8.902 8.006 0.896 RESID 65 (F): N 118.622 118.622 120.416 -1.794 RESID 65 (F): HA 3.979 3.979 3.226 0.753 RESID 65 (F): CA 63.085 63.085 61.481 1.604 RESID 65 (F): CB 35.902 35.902 36.483 -0.582 RESID 65 (F): H 8.967 8.967 8.833 0.134 RESID 66 (P): HA 3.888 3.888 3.649 0.239 RESID 66 (P): CA 66.850 66.850 64.881 1.969 RESID 66 (P): CB 30.800 30.800 30.721 0.079 RESID 67 (E): N 118.243 118.243 118.782 -0.539 RESID 67 (E): HA 3.965 3.965 3.908 0.057 RESID 67 (E): CA 59.045 59.045 59.795 -0.750 RESID 67 (E): CB 29.874 29.874 28.898 0.977 RESID 67 (E): H 8.420 8.420 8.211 0.209 RESID 68 (F): N 124.020 124.020 119.396 4.624 RESID 68 (F): HA 3.785 3.785 4.310 -0.525 RESID 68 (F): CA 61.487 61.487 60.859 0.628 RESID 68 (F): CB 40.782 40.782 39.546 1.236 RESID 68 (F): H 8.638 8.638 7.542 1.096 RESID 69 (L): N 120.062 120.062 121.112 -1.050 RESID 69 (L): HA 3.368 3.368 3.887 -0.519 RESID 69 (L): CA 57.854 57.854 58.132 -0.278 RESID 69 (L): CB 41.385 41.385 41.245 0.140 RESID 69 (L): H 8.972 8.972 7.397 1.575 RESID 70 (T): N 115.488 115.488 114.183 1.305 RESID 70 (T): HA 3.697 3.697 3.788 -0.091 RESID 70 (T): CA 66.558 66.558 66.076 0.482 RESID 70 (T): CB 68.396 68.396 68.548 -0.152 RESID 70 (T): H 7.855 7.855 8.217 -0.362 RESID 71 (M): N 119.627 119.627 120.500 -0.873 RESID 71 (M): HA 3.757 3.757 3.974 -0.217 RESID 71 (M): CA 58.334 58.334 59.225 -0.891 RESID 71 (M): CB 30.736 30.736 32.099 -1.363 RESID 71 (M): H 7.155 7.155 7.275 -0.120 RESID 72 (M): N 116.046 116.046 116.607 -0.561 RESID 72 (M): HA 3.977 3.977 3.940 0.037 RESID 72 (M): CA 55.138 55.138 58.251 -3.113 RESID 72 (M): CB 29.103 29.103 31.476 -2.373 RESID 72 (M): H 7.646 7.646 7.342 0.304 RESID 73 (A): N 120.685 120.685 120.747 -0.062 RESID 73 (A): HA 4.182 4.182 4.037 0.145 RESID 73 (A): CA 53.100 53.100 54.447 -1.347 RESID 73 (A): CB 19.292 19.292 18.154 1.137 RESID 73 (A): H 8.080 8.080 7.500 0.580 RESID 74 (R): N 118.501 118.501 118.150 0.351 RESID 74 (R): HA 4.188 4.188 3.997 0.191 RESID 74 (R): CA 56.977 56.977 58.579 -1.602 RESID 74 (R): CB 30.517 30.517 30.082 0.435 RESID 74 (R): H 7.367 7.367 7.991 -0.624 RESID 76 (M): HA 4.413 4.413 4.179 0.234 RESID 76 (M): CA 55.804 55.804 57.961 -2.157 RESID 76 (M): CB 33.291 33.291 33.138 0.153 RESID 77 (K): N 121.563 121.563 116.202 5.361 RESID 77 (K): HA 4.321 4.321 4.442 -0.121 RESID 77 (K): CA 56.418 56.418 55.183 1.235 RESID 77 (K): CB 33.251 33.251 34.881 -1.630 RESID 77 (K): H 8.253 8.253 7.497 0.756 RESID 78 (D): N 121.953 121.953 117.113 4.840 RESID 78 (D): HA 4.618 4.618 4.393 0.225 RESID 78 (D): CA 54.855 54.855 55.166 -0.311 RESID 78 (D): CB 41.116 41.116 40.270 0.846 RESID 78 (D): H 8.362 8.362 8.577 -0.215 RESID 79 (T): N 113.276 113.276 111.850 1.426 RESID 79 (T): HA 4.305 4.305 4.645 -0.340 RESID 79 (T): CA 62.124 62.124 61.740 0.384 RESID 79 (T): CB 69.634 69.634 71.291 -1.657 RESID 79 (T): H 8.014 8.014 7.862 0.152 RESID 80 (D): N 122.850 122.850 124.611 -1.761 RESID 80 (D): HA 4.675 4.675 4.658 0.017 RESID 80 (D): CA 54.655 54.655 55.170 -0.515 RESID 80 (D): CB 41.424 41.424 41.766 -0.342 RESID 80 (D): H 8.316 8.316 8.739 -0.423 RESID 81 (S): N 116.864 116.864 116.708 0.156 RESID 81 (S): HA 4.429 4.429 4.241 0.188 RESID 81 (S): CA 59.337 59.337 61.389 -2.052 RESID 81 (S): CB 63.672 63.672 63.106 0.566 RESID 81 (S): H 8.391 8.391 8.712 -0.321 RESID 82 (E): N 122.561 122.561 118.744 3.817 RESID 82 (E): HA 4.073 4.073 4.332 -0.259 RESID 82 (E): CA 59.179 59.179 58.666 0.513 RESID 82 (E): CB 29.512 29.512 29.642 -0.130 RESID 82 (E): H 8.479 8.479 8.612 -0.133 RESID 83 (E): N 119.348 119.348 121.003 -1.655 RESID 83 (E): HA 4.044 4.044 4.048 -0.004 RESID 83 (E): CA 59.647 59.647 59.304 0.343 RESID 83 (E): CB 29.531 29.531 29.046 0.485 RESID 83 (E): H 8.279 8.279 8.345 -0.066 RESID 84 (E): N 118.810 118.810 119.420 -0.610 RESID 84 (E): HA 4.113 4.113 4.120 -0.007 RESID 84 (E): CA 59.477 59.477 59.341 0.136 RESID 84 (E): CB 29.669 29.669 29.223 0.446 RESID 84 (E): H 8.062 8.062 8.357 -0.295 RESID 85 (I): N 122.019 122.019 119.481 2.538 RESID 85 (I): HA 3.918 3.918 4.033 -0.115 RESID 85 (I): CA 65.327 65.327 64.972 0.355 RESID 85 (I): CB 37.428 37.428 37.846 -0.418 RESID 85 (I): H 8.008 8.008 7.624 0.384 RESID 86 (R): N 121.851 121.851 120.986 0.865 RESID 86 (R): HA 4.166 4.166 4.014 0.151 RESID 86 (R): CA 60.026 60.026 59.578 0.448 RESID 86 (R): CB 29.967 29.967 29.678 0.289 RESID 86 (R): H 8.446 8.446 8.798 -0.352 RESID 87 (E): N 118.621 118.621 118.922 -0.301 RESID 87 (E): HA 4.110 4.110 4.036 0.074 RESID 87 (E): CA 59.107 59.107 59.516 -0.409 RESID 87 (E): CB 29.426 29.426 29.444 -0.018 RESID 87 (E): H 8.149 8.149 8.272 -0.123 RESID 88 (A): N 121.741 121.741 121.869 -0.128 RESID 88 (A): HA 4.025 4.025 3.730 0.295 RESID 88 (A): CA 54.986 54.986 54.831 0.155 RESID 88 (A): CB 17.724 17.724 18.236 -0.512 RESID 88 (A): H 7.880 7.880 7.601 0.279 RESID 89 (F): N 118.057 118.057 118.789 -0.732 RESID 89 (F): HA 3.149 3.149 3.851 -0.702 RESID 89 (F): CA 62.366 62.366 61.485 0.881 RESID 89 (F): CB 39.337 39.337 39.270 0.067 RESID 89 (F): H 8.463 8.463 8.449 0.014 RESID 90 (R): N 115.723 115.723 118.858 -3.135 RESID 90 (R): HA 3.892 3.892 4.044 -0.152 RESID 90 (R): CA 58.888 58.888 59.141 -0.253 RESID 90 (R): CB 30.406 30.406 30.151 0.255 RESID 90 (R): H 7.775 7.775 8.023 -0.248 RESID 91 (V): N 118.161 118.161 117.300 0.861 RESID 91 (V): HA 3.524 3.524 3.703 -0.179 RESID 91 (V): CA 65.596 65.596 65.110 0.486 RESID 91 (V): CB 31.544 31.544 31.450 0.094 RESID 91 (V): H 7.484 7.484 7.595 -0.111 RESID 92 (F): N 117.398 117.398 115.114 2.284 RESID 92 (F): HA 4.278 4.278 4.411 -0.133 RESID 92 (F): CA 58.681 58.681 56.654 2.027 RESID 92 (F): CB 39.854 39.854 39.052 0.802 RESID 92 (F): H 7.544 7.544 6.930 0.614 RESID 93 (D): N 117.503 117.503 120.694 -3.191 RESID 93 (D): HA 4.541 4.541 4.590 -0.049 RESID 93 (D): CA 52.182 52.182 53.520 -1.338 RESID 93 (D): CB 38.427 38.427 39.880 -1.453 RESID 93 (D): H 7.963 7.963 7.907 0.056 RESID 94 (K): N 125.976 125.976 123.793 2.183 RESID 94 (K): HA 3.906 3.906 4.113 -0.207 RESID 94 (K): CA 59.062 59.062 57.953 1.109 RESID 94 (K): CB 33.033 33.033 32.632 0.401 RESID 94 (K): H 7.585 7.585 7.944 -0.359 RESID 95 (D): N 114.100 114.100 114.745 -0.645 RESID 95 (D): HA 4.554 4.554 4.524 0.030 RESID 95 (D): CA 53.066 53.066 53.759 -0.693 RESID 95 (D): CB 39.749 39.749 39.976 -0.227 RESID 95 (D): H 8.186 8.186 8.210 -0.024 RESID 96 (G): N 109.383 109.383 109.067 0.316 RESID 96 (G): CA 47.148 47.148 45.974 1.174 RESID 96 (G): H 7.809 7.809 7.936 -0.127 RESID 97 (N): N 119.744 119.744 118.420 1.324 RESID 97 (N): HA 4.646 4.646 4.623 0.023 RESID 97 (N): CA 52.655 52.655 52.843 -0.188 RESID 97 (N): CB 38.189 38.189 39.322 -1.133 RESID 97 (N): H 8.336 8.336 8.547 -0.211 RESID 98 (G): N 112.937 112.937 107.675 5.262 RESID 98 (G): CA 45.032 45.032 45.719 -0.687 RESID 98 (G): H 10.653 10.653 8.814 1.839 RESID 99 (Y): N 115.956 115.956 118.294 -2.338 RESID 99 (Y): HA 5.061 5.061 4.998 0.063 RESID 99 (Y): CA 56.189 56.189 57.829 -1.640 RESID 99 (Y): CB 43.044 43.044 42.042 1.002 RESID 99 (Y): H 7.630 7.630 8.587 -0.957 RESID 100 (I): N 127.360 127.360 124.300 3.060 RESID 100 (I): HA 4.784 4.784 4.613 0.171 RESID 100 (I): CA 61.019 61.019 60.364 0.656 RESID 100 (I): CB 38.985 38.985 39.977 -0.992 RESID 100 (I): H 10.174 10.174 9.108 1.066 RESID 101 (S): N 124.117 124.117 122.388 1.729 RESID 101 (S): HA 4.885 4.885 4.893 -0.008 RESID 101 (S): CA 55.722 55.722 55.816 -0.094 RESID 101 (S): CB 66.631 66.631 66.306 0.325 RESID 101 (S): H 8.977 8.977 8.523 0.454 RESID 102 (A): N 123.057 123.057 123.661 -0.604 RESID 102 (A): HA 3.924 3.924 4.061 -0.137 RESID 102 (A): CA 55.954 55.954 55.535 0.419 RESID 102 (A): CB 17.891 17.891 18.442 -0.551 RESID 102 (A): H 9.261 9.261 9.032 0.229 RESID 103 (A): N 118.685 118.685 120.878 -2.193 RESID 103 (A): HA 4.024 4.024 3.960 0.064 RESID 103 (A): CA 55.219 55.219 54.884 0.335 RESID 103 (A): CB 18.315 18.315 18.351 -0.036 RESID 103 (A): H 8.271 8.271 7.981 0.290 RESID 104 (E): N 119.737 119.737 118.959 0.778 RESID 104 (E): HA 4.037 4.037 4.059 -0.022 RESID 104 (E): CA 59.250 59.250 58.923 0.327 RESID 104 (E): CB 29.216 29.216 29.777 -0.561 RESID 104 (E): H 7.857 7.857 7.408 0.449 RESID 105 (L): N 122.037 122.037 121.282 0.755 RESID 105 (L): HA 4.036 4.036 3.848 0.188 RESID 105 (L): CA 58.052 58.052 58.036 0.016 RESID 105 (L): CB 42.114 42.114 41.822 0.291 RESID 105 (L): H 8.685 8.685 8.510 0.175 RESID 106 (R): N 118.484 118.484 118.623 -0.139 RESID 106 (R): HA 3.708 3.708 3.810 -0.102 RESID 106 (R): CA 60.030 60.030 59.839 0.191 RESID 106 (R): CB 30.317 30.317 30.094 0.223 RESID 106 (R): H 8.682 8.682 8.271 0.411 RESID 107 (H): N 118.917 118.917 118.007 0.910 RESID 107 (H): HA 4.296 4.296 4.350 -0.054 RESID 107 (H): CA 59.842 59.842 59.261 0.581 RESID 107 (H): CB 30.576 30.576 29.586 0.990 RESID 107 (H): H 7.803 7.803 7.543 0.260 RESID 108 (V): N 119.662 119.662 120.000 -0.338 RESID 108 (V): HA 3.458 3.458 3.518 -0.060 RESID 108 (V): CA 66.452 66.452 66.609 -0.157 RESID 108 (V): CB 31.593 31.593 31.477 0.116 RESID 108 (V): H 7.887 7.887 7.872 0.015 RESID 109 (M): N 115.981 115.981 119.353 -3.372 RESID 109 (M): HA 4.296 4.296 4.070 0.226 RESID 109 (M): CA 57.062 57.062 58.636 -1.574 RESID 109 (M): H 8.128 8.128 8.275 -0.147 RESID 110 (T): N 116.866 116.866 113.483 3.383 RESID 110 (T): HA 4.080 4.080 3.822 0.258 RESID 110 (T): CA 66.402 66.402 66.652 -0.250 RESID 110 (T): CB 68.574 68.574 68.152 0.422 RESID 110 (T): H 8.302 8.302 7.633 0.669 RESID 111 (N): N 122.811 122.811 118.386 4.425 RESID 111 (N): HA 4.445 4.445 4.538 -0.093 RESID 111 (N): CA 55.811 55.811 54.867 0.944 RESID 111 (N): CB 37.975 37.975 38.477 -0.502 RESID 111 (N): H 7.849 7.849 7.577 0.272 RESID 112 (L): N 118.869 118.869 119.276 -0.407 RESID 112 (L): HA 4.345 4.345 4.342 0.003 RESID 112 (L): CA 55.091 55.091 55.616 -0.525 RESID 112 (L): CB 42.080 42.080 42.679 -0.599 RESID 112 (L): H 7.666 7.666 7.603 0.063 RESID 113 (G): N 107.124 107.124 106.310 0.814 RESID 113 (G): CA 45.416 45.416 44.509 0.907 RESID 113 (G): H 7.818 7.818 7.674 0.144 RESID 114 (E): N 120.113 120.113 120.841 -0.728 RESID 114 (E): HA 4.427 4.427 4.594 -0.167 RESID 114 (E): CA 54.596 54.596 54.935 -0.340 RESID 114 (E): CB 30.710 30.710 32.106 -1.397 RESID 114 (E): H 7.895 7.895 7.757 0.138 RESID 115 (K): N 124.920 124.920 124.924 -0.004 RESID 115 (K): HA 4.380 4.380 4.218 0.162 RESID 115 (K): CA 55.393 55.393 56.747 -1.354 RESID 115 (K): CB 32.045 32.045 32.818 -0.773 RESID 115 (K): H 8.583 8.583 8.339 0.244 RESID 116 (L): N 124.979 124.979 122.575 2.404 RESID 116 (L): HA 4.767 4.767 4.597 0.170 RESID 116 (L): CA 54.081 54.081 53.379 0.702 RESID 116 (L): CB 44.532 44.532 45.673 -1.141 RESID 116 (L): H 8.082 8.082 8.198 -0.116 RESID 117 (T): N 114.448 114.448 111.522 2.926 RESID 117 (T): HA 4.452 4.452 4.551 -0.099 RESID 117 (T): CA 60.690 60.690 60.118 0.572 RESID 117 (T): CB 71.051 71.051 71.388 -0.337 RESID 117 (T): H 9.172 9.172 8.165 1.007 RESID 118 (D): N 121.175 121.175 122.222 -1.047 RESID 118 (D): HA 4.213 4.213 4.295 -0.082 RESID 118 (D): CA 57.992 57.992 58.252 -0.260 RESID 118 (D): CB 39.670 39.670 40.784 -1.114 RESID 118 (D): H 8.889 8.889 8.780 0.109 RESID 119 (E): N 119.386 119.386 118.693 0.693 RESID 119 (E): HA 4.088 4.088 4.111 -0.023 RESID 119 (E): CA 60.013 60.013 58.771 1.242 RESID 119 (E): CB 29.172 29.172 29.562 -0.390 RESID 119 (E): H 8.665 8.665 8.458 0.207 RESID 120 (E): N 120.564 120.564 120.180 0.384 RESID 120 (E): HA 3.982 3.982 4.087 -0.105 RESID 120 (E): CA 59.252 59.252 59.101 0.151 RESID 120 (E): CB 30.760 30.760 29.474 1.286 RESID 120 (E): H 7.715 7.715 7.522 0.193 RESID 121 (V): N 120.955 120.955 118.564 2.391 RESID 121 (V): HA 3.456 3.456 3.706 -0.250 RESID 121 (V): CA 66.881 66.881 66.615 0.266 RESID 121 (V): CB 31.330 31.330 31.412 -0.082 RESID 121 (V): H 8.050 8.050 8.297 -0.247 RESID 122 (D): N 120.016 120.016 119.413 0.603 RESID 122 (D): HA 4.363 4.363 4.266 0.097 RESID 122 (D): CA 57.714 57.714 57.723 -0.009 RESID 122 (D): CB 40.453 40.453 40.707 -0.254 RESID 122 (D): H 7.980 7.980 7.666 0.314 RESID 123 (E): N 119.913 119.913 118.840 1.073 RESID 123 (E): HA 4.045 4.045 4.038 0.007 RESID 123 (E): CA 59.305 59.305 58.802 0.503 RESID 123 (E): CB 29.279 29.279 29.310 -0.031 RESID 123 (E): H 8.033 8.033 7.896 0.137 RESID 124 (M): N 119.642 119.642 118.613 1.029 RESID 124 (M): HA 4.175 4.175 4.165 0.010 RESID 124 (M): CA 60.420 60.420 59.296 1.124 RESID 124 (M): CB 33.408 33.408 32.889 0.519 RESID 124 (M): H 7.930 7.930 7.342 0.588 RESID 125 (I): N 119.663 119.663 119.227 0.436 RESID 125 (I): HA 3.709 3.709 3.685 0.024 RESID 125 (I): CA 64.339 64.339 64.200 0.139 RESID 125 (I): CB 36.335 36.335 36.556 -0.221 RESID 125 (I): H 8.147 8.147 8.004 0.143 RESID 126 (R): N 118.998 118.998 118.954 0.044 RESID 126 (R): HA 4.072 4.072 3.942 0.130 RESID 126 (R): CA 59.828 59.828 59.461 0.367 RESID 126 (R): CB 30.331 30.331 30.228 0.103 RESID 126 (R): H 8.431 8.431 8.367 0.064 RESID 127 (E): N 116.058 116.058 118.505 -2.447 RESID 127 (E): HA 3.984 3.984 4.169 -0.185 RESID 127 (E): CA 58.805 58.805 58.500 0.305 RESID 127 (E): CB 29.806 29.806 29.799 0.007 RESID 127 (E): H 7.899 7.899 7.693 0.206 RESID 128 (A): N 117.702 117.702 119.604 -1.902 RESID 128 (A): HA 4.453 4.453 4.120 0.333 RESID 128 (A): CA 51.720 51.720 53.358 -1.638 RESID 128 (A): CB 22.386 22.386 19.286 3.100 RESID 128 (A): H 7.222 7.222 7.484 -0.262 RESID 129 (D): N 117.996 117.996 118.990 -0.994 RESID 129 (D): HA 4.497 4.497 4.863 -0.366 RESID 129 (D): CA 54.336 54.336 53.967 0.369 RESID 129 (D): CB 40.682 40.682 39.697 0.985 RESID 129 (D): H 7.947 7.947 8.050 -0.103 RESID 130 (I): N 128.199 128.199 124.181 4.018 RESID 130 (I): HA 3.908 3.908 3.869 0.039 RESID 130 (I): CA 63.433 63.433 63.662 -0.229 RESID 130 (I): CB 38.738 38.738 38.631 0.107 RESID 130 (I): H 8.399 8.399 7.701 0.698 RESID 131 (D): N 116.628 116.628 117.656 -1.028 RESID 131 (D): HA 4.513 4.513 4.496 0.017 RESID 131 (D): CA 53.828 53.828 53.887 -0.059 RESID 131 (D): CB 39.989 39.989 40.363 -0.374 RESID 131 (D): H 8.258 8.258 8.568 -0.310 RESID 132 (G): N 108.616 108.616 108.510 0.106 RESID 132 (G): CA 47.527 47.527 46.033 1.494 RESID 132 (G): H 7.559 7.559 7.688 -0.129 RESID 133 (D): N 120.901 120.901 119.794 1.107 RESID 133 (D): HA 4.478 4.478 4.584 -0.106 RESID 133 (D): CA 53.653 53.653 53.581 0.072 RESID 133 (D): CB 40.271 40.271 41.410 -1.139 RESID 133 (D): H 8.340 8.340 8.749 -0.409 RESID 134 (G): N 112.918 112.918 109.021 3.897 RESID 134 (G): CA 45.868 45.868 44.970 0.898 RESID 134 (G): H 10.366 10.366 8.820 1.546 RESID 135 (Q): N 115.297 115.297 117.920 -2.623 RESID 135 (Q): HA 4.917 4.917 4.662 0.255 RESID 135 (Q): CA 53.227 53.227 54.876 -1.649 RESID 135 (Q): CB 32.342 32.342 33.478 -1.136 RESID 135 (Q): H 8.012 8.012 8.550 -0.538 RESID 136 (V): N 125.463 125.463 122.221 3.242 RESID 136 (V): HA 5.218 5.218 5.065 0.153 RESID 136 (V): CA 61.663 61.663 60.636 1.027 RESID 136 (V): CB 33.758 33.758 32.578 1.180 RESID 136 (V): H 9.133 9.133 8.718 0.415 RESID 137 (N): N 129.402 129.402 126.199 3.203 RESID 137 (N): HA 5.299 5.299 4.775 0.524 RESID 137 (N): CA 51.026 51.026 50.814 0.212 RESID 137 (N): CB 38.285 38.285 39.405 -1.120 RESID 137 (N): H 9.634 9.634 8.289 1.345 RESID 138 (Y): N 118.585 118.585 121.378 -2.793 RESID 138 (Y): HA 3.342 3.342 3.833 -0.491 RESID 138 (Y): CA 62.517 62.517 63.301 -0.784 RESID 138 (Y): CB 37.696 37.696 38.525 -0.829 RESID 138 (Y): H 8.400 8.400 8.678 -0.278 RESID 139 (E): N 118.692 118.692 118.974 -0.282 RESID 139 (E): HA 3.618 3.618 3.826 -0.208 RESID 139 (E): CA 60.314 60.314 59.903 0.411 RESID 139 (E): CB 29.000 29.000 29.132 -0.132 RESID 139 (E): H 8.095 8.095 8.841 -0.746 RESID 140 (E): N 119.980 119.980 118.910 1.070 RESID 140 (E): HA 3.905 3.905 4.123 -0.218 RESID 140 (E): CA 58.532 58.532 58.714 -0.182 RESID 140 (E): CB 29.707 29.707 29.824 -0.117 RESID 140 (E): H 8.759 8.759 8.440 0.319 RESID 141 (F): N 123.408 123.408 121.873 1.535 RESID 141 (F): HA 3.731 3.731 4.188 -0.457 RESID 141 (F): CA 61.983 61.983 61.529 0.454 RESID 141 (F): CB 40.173 40.173 39.410 0.763 RESID 141 (F): H 8.639 8.639 8.552 0.087 RESID 142 (V): N 119.839 119.839 119.238 0.601 RESID 142 (V): HA 3.044 3.044 3.472 -0.428 RESID 142 (V): CA 67.118 67.118 66.165 0.953 RESID 142 (V): CB 31.515 31.515 30.641 0.874 RESID 142 (V): H 8.781 8.781 8.642 0.139 RESID 143 (Q): N 118.240 118.240 119.094 -0.854 RESID 143 (Q): HA 3.802 3.802 4.035 -0.233 RESID 143 (Q): CA 58.817 58.817 58.670 0.147 RESID 143 (Q): CB 28.175 28.175 28.700 -0.525 RESID 143 (Q): H 7.491 7.491 7.442 0.049 RESID 144 (M): N 116.028 116.028 118.781 -2.753 RESID 144 (M): HA 4.145 4.145 4.125 0.020 RESID 144 (M): CA 55.939 55.939 57.303 -1.364 RESID 144 (M): CB 31.345 31.345 32.500 -1.155 RESID 144 (M): H 7.176 7.176 7.957 -0.780 RESID 145 (M): N 116.272 116.272 116.783 -0.511 RESID 145 (M): HA 4.301 4.301 4.191 0.110 RESID 145 (M): CA 55.416 55.416 57.174 -1.758 RESID 145 (M): CB 32.831 32.831 33.207 -0.376 RESID 145 (M): H 7.831 7.831 7.610 0.221 RESID 146 (T): N 110.389 110.389 114.250 -3.861 RESID 146 (T): HA 4.308 4.308 4.189 0.119 RESID 146 (T): CA 61.942 61.942 63.990 -2.049 RESID 146 (T): CB 70.244 70.244 69.108 1.136 RESID 146 (T): H 7.474 7.474 7.382 0.092 RESID 147 (A): N 126.864 126.864 125.574 1.290 RESID 147 (A): HA 4.208 4.208 4.125 0.083 RESID 147 (A): CA 52.998 52.998 53.060 -0.062 RESID 147 (A): CB 19.116 19.116 19.252 -0.136 RESID 147 (A): H 7.622 7.622 7.511 0.111 N HA C CA CB H RESID 3 (Q): 1.208 -0.318 ----- 0.464 -1.264 0.418 RESID 4 (L): 0.745 -0.313 ----- 0.218 1.266 -0.257 RESID 5 (T): -2.188 -0.165 ----- 0.685 0.175 0.437 RESID 6 (E): -0.711 -0.063 ----- -0.313 -0.238 0.072 RESID 7 (E): 1.431 0.035 ----- 0.929 -0.275 0.463 RESID 8 (Q): 1.276 -0.182 ----- 0.293 0.459 0.300 RESID 9 (I): -1.368 -0.248 ----- 1.294 -0.183 -0.358 RESID 10 (A): -0.091 0.101 ----- -0.042 -0.196 -0.380 RESID 11 (E): 0.554 0.062 ----- 0.444 -0.234 0.238 RESID 12 (F): 0.735 0.630 ----- -1.519 -0.882 0.913 RESID 13 (K): 3.625 -0.167 ----- 0.057 -0.449 0.536 RESID 14 (E): 3.110 -0.019 ----- 0.359 0.072 0.088 RESID 15 (A): 0.066 0.143 ----- 0.246 -0.352 0.193 RESID 16 (F): -0.101 -0.264 ----- 0.912 0.794 0.902 RESID 17 (S): 0.376 0.066 ----- 0.553 -0.284 0.349 RESID 18 (L): 0.229 -0.050 ----- 0.201 -0.605 0.064 RESID 19 (F): -1.384 -0.184 ----- -0.622 2.150 -0.245 RESID 20 (D): -2.146 0.207 ----- -2.070 -0.662 0.279 RESID 21 (K): 0.522 -0.041 ----- 0.422 0.111 -0.408 RESID 22 (D): -0.906 0.096 ----- -1.126 -0.802 -0.162 RESID 23 (G): -0.679 ----- ----- 0.959 ----- -0.189 RESID 24 (D): -0.772 -0.074 ----- 0.355 -1.518 -0.076 RESID 25 (G): 2.650 ----- ----- -0.082 ----- 1.217 RESID 26 (T): 0.679 -0.153 ----- -1.090 0.162 -0.358 RESID 27 (I): 1.091 0.108 ----- 0.762 1.437 0.883 RESID 28 (T): -3.008 -0.065 ----- -0.497 1.148 -0.823 RESID 29 (T): -0.960 -0.242 ----- 0.027 -0.622 0.423 RESID 30 (K): -0.838 -0.059 ----- -0.024 0.139 0.060 RESID 31 (E): 1.641 -0.043 ----- 0.081 -0.068 -0.031 RESID 32 (L): 0.013 -0.012 ----- 0.873 0.082 0.065 RESID 33 (G): 1.428 ----- ----- 0.691 ----- 0.858 RESID 34 (T): -0.313 -0.106 ----- 0.239 -0.028 0.403 RESID 35 (V): 0.702 -0.112 ----- 0.363 0.299 0.048 RESID 36 (M): 1.369 -0.235 ----- 1.484 0.411 0.366 RESID 37 (R): -0.311 0.773 ----- -0.519 0.020 0.782 RESID 38 (S): 6.115 0.102 ----- 0.983 -0.031 0.264 RESID 39 (L): 1.269 0.027 ----- -0.759 -0.444 -0.132 RESID 40 (G): 1.050 ----- ----- 1.100 ----- 0.245 RESID 41 (Q): -1.840 -0.129 ----- 0.098 -0.424 -0.355 RESID 42 (N): -8.415 0.099 ----- 1.610 -0.015 0.104 RESID 43 (P): ----- 0.121 ----- -0.123 -0.331 ----- RESID 44 (T): 0.562 -0.081 ----- 0.677 -0.955 0.596 RESID 45 (E): -4.181 0.083 ----- -0.537 ----- -0.324 RESID 46 (A): 0.162 -0.047 ----- 0.440 -0.075 -0.132 RESID 47 (E): -1.466 -0.047 ----- -0.039 0.393 -0.017 RESID 48 (L): -0.501 0.141 ----- -0.335 0.564 -0.448 RESID 49 (Q): 0.053 -0.170 ----- -0.304 0.381 0.538 RESID 50 (D): 0.255 -0.057 ----- 0.705 -0.200 0.713 RESID 51 (M): 0.507 -0.155 ----- 0.591 0.222 -0.268 RESID 52 (I): -1.555 0.039 ----- -0.966 -0.544 -0.955 RESID 53 (N): 2.469 -0.034 ----- 0.446 0.044 0.910 RESID 54 (E): -1.680 -0.129 ----- 0.910 0.825 -0.174 RESID 55 (V): 0.642 0.171 ----- -1.759 1.244 0.081 RESID 56 (D): -0.620 -0.363 ----- -0.494 0.305 -0.256 RESID 57 (A): 1.773 0.045 ----- 0.712 -0.135 0.064 RESID 58 (D): -2.312 0.025 ----- -0.756 -1.093 -0.378 RESID 59 (G): -0.856 ----- ----- 1.266 ----- -0.263 RESID 60 (N): -0.235 -0.122 ----- 0.247 -2.272 -0.475 RESID 61 (G): 3.378 ----- ----- 0.306 ----- 1.259 RESID 62 (T): -2.097 -0.103 ----- -0.792 0.161 -0.710 RESID 63 (I): 0.869 0.530 ----- -1.639 0.634 0.146 RESID 64 (D): 0.150 0.590 ----- -2.139 0.402 0.896 RESID 65 (F): -1.794 0.753 ----- 1.604 -0.582 0.134 RESID 66 (P): ----- 0.239 ----- 1.969 0.079 ----- RESID 67 (E): -0.539 0.057 ----- -0.750 0.977 0.209 RESID 68 (F): 4.624 -0.525 ----- 0.628 1.236 1.096 RESID 69 (L): -1.050 -0.519 ----- -0.278 0.140 1.575 RESID 70 (T): 1.305 -0.091 ----- 0.482 -0.152 -0.362 RESID 71 (M): -0.873 -0.217 ----- -0.891 -1.363 -0.120 RESID 72 (M): -0.561 0.037 ----- -3.113 -2.373 0.304 RESID 73 (A): -0.062 0.145 ----- -1.347 1.137 0.580 RESID 74 (R): 0.351 0.191 ----- -1.602 0.435 -0.624 RESID 76 (M): ----- 0.234 ----- -2.157 0.153 ----- RESID 77 (K): 5.361 -0.121 ----- 1.235 -1.630 0.756 RESID 78 (D): 4.840 0.225 ----- -0.311 0.846 -0.215 RESID 79 (T): 1.426 -0.340 ----- 0.384 -1.657 0.152 RESID 80 (D): -1.761 0.017 ----- -0.515 -0.342 -0.423 RESID 81 (S): 0.156 0.188 ----- -2.052 0.566 -0.321 RESID 82 (E): 3.817 -0.259 ----- 0.513 -0.130 -0.133 RESID 83 (E): -1.655 -0.004 ----- 0.343 0.485 -0.066 RESID 84 (E): -0.610 -0.007 ----- 0.136 0.446 -0.295 RESID 85 (I): 2.538 -0.115 ----- 0.355 -0.418 0.384 RESID 86 (R): 0.865 0.151 ----- 0.448 0.289 -0.352 RESID 87 (E): -0.301 0.074 ----- -0.409 -0.018 -0.123 RESID 88 (A): -0.128 0.295 ----- 0.155 -0.512 0.279 RESID 89 (F): -0.732 -0.702 ----- 0.881 0.067 0.014 RESID 90 (R): -3.135 -0.152 ----- -0.253 0.255 -0.248 RESID 91 (V): 0.861 -0.179 ----- 0.486 0.094 -0.111 RESID 92 (F): 2.284 -0.133 ----- 2.027 0.802 0.614 RESID 93 (D): -3.191 -0.049 ----- -1.338 -1.453 0.056 RESID 94 (K): 2.183 -0.207 ----- 1.109 0.401 -0.359 RESID 95 (D): -0.645 0.030 ----- -0.693 -0.227 -0.024 RESID 96 (G): 0.316 ----- ----- 1.174 ----- -0.127 RESID 97 (N): 1.324 0.023 ----- -0.188 -1.133 -0.211 RESID 98 (G): 5.262 ----- ----- -0.687 ----- 1.839 RESID 99 (Y): -2.338 0.063 ----- -1.640 1.002 -0.957 RESID 100 (I): 3.060 0.171 ----- 0.656 -0.992 1.066 RESID 101 (S): 1.729 -0.008 ----- -0.094 0.325 0.454 RESID 102 (A): -0.604 -0.137 ----- 0.419 -0.551 0.229 RESID 103 (A): -2.193 0.064 ----- 0.335 -0.036 0.290 RESID 104 (E): 0.778 -0.022 ----- 0.327 -0.561 0.449 RESID 105 (L): 0.755 0.188 ----- 0.016 0.291 0.175 RESID 106 (R): -0.139 -0.102 ----- 0.191 0.223 0.411 RESID 107 (H): 0.910 -0.054 ----- 0.581 0.990 0.260 RESID 108 (V): -0.338 -0.060 ----- -0.157 0.116 0.015 RESID 109 (M): -3.372 0.226 ----- -1.574 ----- -0.147 RESID 110 (T): 3.383 0.258 ----- -0.250 0.422 0.669 RESID 111 (N): 4.425 -0.093 ----- 0.944 -0.502 0.272 RESID 112 (L): -0.407 0.003 ----- -0.525 -0.599 0.063 RESID 113 (G): 0.814 ----- ----- 0.907 ----- 0.144 RESID 114 (E): -0.728 -0.167 ----- -0.340 -1.397 0.138 RESID 115 (K): -0.004 0.162 ----- -1.354 -0.773 0.244 RESID 116 (L): 2.404 0.170 ----- 0.702 -1.141 -0.116 RESID 117 (T): 2.926 -0.099 ----- 0.572 -0.337 1.007 RESID 118 (D): -1.047 -0.082 ----- -0.260 -1.114 0.109 RESID 119 (E): 0.693 -0.023 ----- 1.242 -0.390 0.207 RESID 120 (E): 0.384 -0.105 ----- 0.151 1.286 0.193 RESID 121 (V): 2.391 -0.250 ----- 0.266 -0.082 -0.247 RESID 122 (D): 0.603 0.097 ----- -0.009 -0.254 0.314 RESID 123 (E): 1.073 0.007 ----- 0.503 -0.031 0.137 RESID 124 (M): 1.029 0.010 ----- 1.124 0.519 0.588 RESID 125 (I): 0.436 0.024 ----- 0.139 -0.221 0.143 RESID 126 (R): 0.044 0.130 ----- 0.367 0.103 0.064 RESID 127 (E): -2.447 -0.185 ----- 0.305 0.007 0.206 RESID 128 (A): -1.902 0.333 ----- -1.638 3.100 -0.262 RESID 129 (D): -0.994 -0.366 ----- 0.369 0.985 -0.103 RESID 130 (I): 4.018 0.039 ----- -0.229 0.107 0.698 RESID 131 (D): -1.028 0.017 ----- -0.059 -0.374 -0.310 RESID 132 (G): 0.106 ----- ----- 1.494 ----- -0.129 RESID 133 (D): 1.107 -0.106 ----- 0.072 -1.139 -0.409 RESID 134 (G): 3.897 ----- ----- 0.898 ----- 1.546 RESID 135 (Q): -2.623 0.255 ----- -1.649 -1.136 -0.538 RESID 136 (V): 3.242 0.153 ----- 1.027 1.180 0.415 RESID 137 (N): 3.203 0.524 ----- 0.212 -1.120 1.345 RESID 138 (Y): -2.793 -0.491 ----- -0.784 -0.829 -0.278 RESID 139 (E): -0.282 -0.208 ----- 0.411 -0.132 -0.746 RESID 140 (E): 1.070 -0.218 ----- -0.182 -0.117 0.319 RESID 141 (F): 1.535 -0.457 ----- 0.454 0.763 0.087 RESID 142 (V): 0.601 -0.428 ----- 0.953 0.874 0.139 RESID 143 (Q): -0.854 -0.233 ----- 0.147 -0.525 0.049 RESID 144 (M): -2.753 0.020 ----- -1.364 -1.155 -0.780 RESID 145 (M): -0.511 0.110 ----- -1.758 -0.376 0.221 RESID 146 (T): -3.861 0.119 ----- -2.049 1.136 0.092 RESID 147 (A): 1.290 0.083 ----- -0.062 -0.136 0.111 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 141 Average Difference: -0.272 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 156 Average Difference: -0.005 +/- 0.241 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: 0.926 ppm Count: 145 Average Difference: -0.014 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 132 Average Difference: 0.057 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 141 Average Difference: -0.140 +/- 0.500 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.640 4.640 4.536 0.104 RESID 2 (D): CA 54.613 54.613 54.382 0.231 RESID 2 (D): CB 41.351 41.351 40.632 0.719 RESID 3 (Q): N 120.300 120.300 120.100 0.200 RESID 3 (Q): HA 4.373 4.373 4.060 0.313 RESID 3 (Q): CA 55.498 55.498 57.654 -2.156 RESID 3 (Q): CB 29.778 29.778 28.969 0.809 RESID 3 (Q): H 8.388 8.388 8.223 0.165 RESID 4 (L): N 123.525 123.525 120.695 2.830 RESID 4 (L): HA 4.687 4.687 4.398 0.289 RESID 4 (L): CA 54.359 54.359 54.666 -0.307 RESID 4 (L): CB 43.653 43.653 41.151 2.502 RESID 4 (L): H 8.299 8.299 7.885 0.414 RESID 5 (T): N 113.299 113.299 116.488 -3.189 RESID 5 (T): HA 4.476 4.476 4.612 -0.136 RESID 5 (T): CA 60.463 60.463 60.239 0.224 RESID 5 (T): CB 71.250 71.250 71.249 0.001 RESID 5 (T): H 8.651 8.651 8.010 0.641 RESID 6 (E): N 120.620 120.620 121.798 -1.178 RESID 6 (E): HA 3.975 3.975 3.971 0.004 RESID 6 (E): CA 59.935 59.935 60.254 -0.319 RESID 6 (E): CB 29.199 29.199 29.308 -0.109 RESID 6 (E): H 9.014 9.014 8.938 0.076 RESID 7 (E): N 119.586 119.586 117.506 2.080 RESID 7 (E): HA 4.068 4.068 4.030 0.038 RESID 7 (E): CA 59.943 59.943 59.062 0.881 RESID 7 (E): CB 29.078 29.078 29.214 -0.136 RESID 7 (E): H 8.713 8.713 8.584 0.129 RESID 8 (Q): N 120.413 120.413 119.261 1.152 RESID 8 (Q): HA 3.825 3.825 3.993 -0.168 RESID 8 (Q): CA 58.775 58.775 57.982 0.793 RESID 8 (Q): CB 29.460 29.460 28.572 0.888 RESID 8 (Q): H 7.719 7.719 7.419 0.300 RESID 9 (I): N 119.362 119.362 120.770 -1.408 RESID 9 (I): HA 3.668 3.668 3.882 -0.214 RESID 9 (I): CA 66.235 66.235 65.204 1.031 RESID 9 (I): CB 37.821 37.821 37.883 -0.062 RESID 9 (I): H 8.267 8.267 8.699 -0.432 RESID 10 (A): N 121.321 121.321 121.072 0.249 RESID 10 (A): HA 4.118 4.118 3.947 0.171 RESID 10 (A): CA 55.397 55.397 55.457 -0.060 RESID 10 (A): CB 17.796 17.796 17.950 -0.153 RESID 10 (A): H 8.023 8.023 8.395 -0.372 RESID 11 (E): N 119.865 119.865 118.888 0.977 RESID 11 (E): HA 4.141 4.141 4.103 0.038 RESID 11 (E): CA 59.411 59.411 58.801 0.610 RESID 11 (E): CB 29.208 29.208 29.360 -0.152 RESID 11 (E): H 7.761 7.761 7.518 0.243 RESID 12 (F): N 119.971 119.971 119.344 0.627 RESID 12 (F): HA 5.023 5.023 4.342 0.681 RESID 12 (F): CA 58.712 58.712 60.377 -1.665 RESID 12 (F): CB 37.517 37.517 38.386 -0.869 RESID 12 (F): H 8.479 8.479 7.472 1.007 RESID 13 (K): N 123.604 123.604 119.270 4.334 RESID 13 (K): HA 3.974 3.974 4.144 -0.170 RESID 13 (K): CA 59.956 59.956 59.816 0.140 RESID 13 (K): CB 31.778 31.778 32.090 -0.312 RESID 13 (K): H 9.222 9.222 8.858 0.364 RESID 14 (E): N 120.976 120.976 118.368 2.608 RESID 14 (E): HA 4.113 4.113 4.147 -0.034 RESID 14 (E): CA 59.562 59.562 59.146 0.416 RESID 14 (E): CB 29.415 29.415 29.515 -0.100 RESID 14 (E): H 7.924 7.924 7.746 0.178 RESID 15 (A): N 122.303 122.303 122.026 0.277 RESID 15 (A): HA 4.324 4.324 4.144 0.180 RESID 15 (A): CA 55.138 55.138 54.883 0.255 RESID 15 (A): CB 18.002 18.002 18.254 -0.252 RESID 15 (A): H 7.990 7.990 7.753 0.237 RESID 16 (F): N 119.011 119.011 119.470 -0.459 RESID 16 (F): HA 3.270 3.270 3.648 -0.378 RESID 16 (F): CA 61.988 61.988 60.752 1.236 RESID 16 (F): CB 39.906 39.906 39.163 0.743 RESID 16 (F): H 8.666 8.666 7.786 0.880 RESID 17 (S): N 113.988 113.988 114.279 -0.291 RESID 17 (S): HA 4.086 4.086 4.054 0.032 RESID 17 (S): CA 61.532 61.532 61.229 0.303 RESID 17 (S): CB 62.921 62.921 63.203 -0.282 RESID 17 (S): H 8.202 8.202 7.947 0.255 RESID 18 (L): N 120.913 120.913 120.446 0.467 RESID 18 (L): HA 3.950 3.950 4.015 -0.065 RESID 18 (L): CA 57.487 57.487 57.066 0.421 RESID 18 (L): CB 41.523 41.523 41.881 -0.358 RESID 18 (L): H 7.280 7.280 7.297 -0.017 RESID 19 (F): N 113.613 113.613 114.876 -1.263 RESID 19 (F): HA 4.032 4.032 4.220 -0.188 RESID 19 (F): CA 59.406 59.406 59.779 -0.373 RESID 19 (F): CB 41.557 41.557 39.320 2.237 RESID 19 (F): H 7.070 7.070 7.241 -0.171 RESID 20 (D): N 117.393 117.393 119.284 -1.891 RESID 20 (D): HA 4.593 4.593 4.471 0.122 RESID 20 (D): CA 52.468 52.468 54.045 -1.577 RESID 20 (D): CB 39.296 39.296 39.981 -0.685 RESID 20 (D): H 7.790 7.790 7.521 0.269 RESID 21 (K): N 124.292 124.292 124.199 0.093 RESID 21 (K): HA 3.978 3.978 3.989 -0.011 RESID 21 (K): CA 58.320 58.320 58.258 0.062 RESID 21 (K): CB 32.673 32.673 32.709 -0.036 RESID 21 (K): H 7.707 7.707 8.204 -0.497 RESID 22 (D): N 114.139 114.139 116.152 -2.013 RESID 22 (D): HA 4.580 4.580 4.506 0.074 RESID 22 (D): CA 52.791 52.791 53.994 -1.203 RESID 22 (D): CB 39.565 39.565 40.485 -0.920 RESID 22 (D): H 8.025 8.025 7.860 0.165 RESID 23 (G): N 109.378 109.378 108.434 0.944 RESID 23 (G): CA 47.216 47.216 46.314 0.902 RESID 23 (G): H 7.661 7.661 8.257 -0.596 RESID 24 (D): N 121.022 121.022 119.861 1.161 RESID 24 (D): HA 4.515 4.515 4.504 0.011 RESID 24 (D): CA 53.678 53.678 53.572 0.106 RESID 24 (D): CB 40.503 40.503 41.628 -1.125 RESID 24 (D): H 8.466 8.466 8.333 0.133 RESID 25 (G): N 112.810 112.810 109.322 3.488 RESID 25 (G): CA 45.346 45.346 45.326 0.020 RESID 25 (G): H 10.507 10.507 9.282 1.225 RESID 26 (T): N 112.094 112.094 113.570 -1.476 RESID 26 (T): HA 5.431 5.431 5.473 -0.042 RESID 26 (T): CA 59.576 59.576 60.090 -0.514 RESID 26 (T): CB 72.730 72.730 71.466 1.264 RESID 26 (T): H 8.191 8.191 8.335 -0.144 RESID 27 (I): N 126.447 126.447 126.636 -0.189 RESID 27 (I): HA 4.767 4.767 4.257 0.510 RESID 27 (I): CA 61.130 61.130 61.182 -0.052 RESID 27 (I): CB 39.988 39.988 38.216 1.772 RESID 27 (I): H 9.845 9.845 8.873 0.972 RESID 28 (T): N 116.315 116.315 117.388 -1.073 RESID 28 (T): HA 4.894 4.894 4.855 0.039 RESID 28 (T): CA 59.217 59.217 59.794 -0.577 RESID 28 (T): CB 72.480 72.480 71.428 1.052 RESID 28 (T): H 8.322 8.322 8.386 -0.064 RESID 29 (T): N 112.270 112.270 113.354 -1.084 RESID 29 (T): HA 3.790 3.790 4.045 -0.255 RESID 29 (T): CA 66.207 66.207 66.577 -0.370 RESID 29 (T): CB 67.737 67.737 68.638 -0.901 RESID 29 (T): H 9.251 9.251 8.786 0.465 RESID 30 (K): N 121.127 121.127 120.959 0.168 RESID 30 (K): HA 4.118 4.118 4.017 0.101 RESID 30 (K): CA 59.257 59.257 59.798 -0.541 RESID 30 (K): CB 32.533 32.533 32.128 0.405 RESID 30 (K): H 7.569 7.569 8.323 -0.754 RESID 31 (E): N 121.876 121.876 119.601 2.275 RESID 31 (E): HA 4.016 4.016 4.076 -0.060 RESID 31 (E): CA 59.457 59.457 59.082 0.375 RESID 31 (E): CB 29.551 29.551 29.623 -0.073 RESID 31 (E): H 7.715 7.715 7.659 0.056 RESID 32 (L): N 120.674 120.674 121.243 -0.569 RESID 32 (L): HA 4.194 4.194 4.229 -0.035 RESID 32 (L): CA 58.187 58.187 57.799 0.388 RESID 32 (L): CB 42.156 42.156 41.525 0.631 RESID 32 (L): H 8.592 8.592 8.100 0.492 RESID 33 (G): N 106.859 106.859 105.166 1.693 RESID 33 (G): CA 48.227 48.227 47.093 1.134 RESID 33 (G): H 8.861 8.861 8.287 0.574 RESID 34 (T): N 118.512 118.512 119.504 -0.992 RESID 34 (T): HA 3.935 3.935 3.951 -0.016 RESID 34 (T): CA 66.964 66.964 66.949 0.015 RESID 34 (T): CB 68.610 68.610 68.783 -0.173 RESID 34 (T): H 7.965 7.965 7.606 0.359 RESID 35 (V): N 122.456 122.456 120.909 1.547 RESID 35 (V): HA 3.571 3.571 3.556 0.015 RESID 35 (V): CA 66.559 66.559 66.791 -0.232 RESID 35 (V): CB 31.531 31.531 31.432 0.099 RESID 35 (V): H 7.532 7.532 7.521 0.011 RESID 36 (M): N 118.015 118.015 117.823 0.192 RESID 36 (M): HA 3.899 3.899 4.128 -0.229 RESID 36 (M): CA 60.156 60.156 59.273 0.882 RESID 36 (M): CB 31.731 31.731 32.257 -0.526 RESID 36 (M): H 8.525 8.525 7.745 0.780 RESID 37 (R): N 119.604 119.604 119.235 0.369 RESID 37 (R): HA 4.781 4.781 4.080 0.701 RESID 37 (R): CA 59.256 59.256 59.658 -0.402 RESID 37 (R): CB 29.613 29.613 30.114 -0.501 RESID 37 (R): H 8.579 8.579 7.913 0.666 RESID 38 (S): N 119.543 119.543 113.857 5.686 RESID 38 (S): HA 4.396 4.396 4.267 0.129 RESID 38 (S): CA 61.758 61.758 61.001 0.757 RESID 38 (S): CB 62.691 62.691 62.545 0.146 RESID 38 (S): H 7.939 7.939 7.748 0.191 RESID 39 (L): N 120.454 120.454 120.589 -0.135 RESID 39 (L): HA 4.441 4.441 4.486 -0.045 RESID 39 (L): CA 54.616 54.616 54.990 -0.374 RESID 39 (L): CB 42.130 42.130 42.300 -0.169 RESID 39 (L): H 7.394 7.394 7.505 -0.111 RESID 40 (G): N 107.378 107.378 106.380 0.998 RESID 40 (G): CA 45.615 45.615 44.581 1.034 RESID 40 (G): H 7.897 7.897 7.881 0.016 RESID 41 (Q): N 118.330 118.330 119.876 -1.546 RESID 41 (Q): HA 4.501 4.501 4.531 -0.030 RESID 41 (Q): CA 54.318 54.318 54.420 -0.103 RESID 41 (Q): CB 30.494 30.494 30.961 -0.467 RESID 41 (Q): H 7.883 7.883 8.244 -0.361 RESID 42 (N): N 116.488 116.488 123.100 -6.612 RESID 42 (N): HA 5.212 5.212 5.058 0.154 RESID 42 (N): CA 51.128 51.128 49.686 1.442 RESID 42 (N): CB 39.171 39.171 38.678 0.493 RESID 42 (N): H 8.697 8.697 8.742 -0.045 RESID 43 (P): HA 4.784 4.784 4.903 -0.119 RESID 43 (P): CA 62.322 62.322 62.777 -0.455 RESID 43 (P): CB 32.278 32.278 33.344 -1.066 RESID 44 (T): N 112.452 112.452 110.641 1.811 RESID 44 (T): HA 4.461 4.461 4.574 -0.113 RESID 44 (T): CA 60.411 60.411 59.982 0.429 RESID 44 (T): CB 71.068 71.068 72.240 -1.172 RESID 44 (T): H 8.678 8.678 8.086 0.592 RESID 45 (E): N 120.954 120.954 125.111 -4.157 RESID 45 (E): HA 4.010 4.010 3.921 0.089 RESID 45 (E): CA 59.883 59.883 59.514 0.369 RESID 45 (E): H 8.803 8.803 9.103 -0.300 RESID 46 (A): N 120.643 120.643 120.181 0.462 RESID 46 (A): HA 4.117 4.117 4.230 -0.113 RESID 46 (A): CA 55.013 55.013 54.502 0.511 RESID 46 (A): CB 18.173 18.173 18.270 -0.097 RESID 46 (A): H 8.272 8.272 8.243 0.029 RESID 47 (E): N 119.059 119.059 120.158 -1.099 RESID 47 (E): HA 4.035 4.035 4.096 -0.061 RESID 47 (E): CA 59.163 59.163 58.943 0.220 RESID 47 (E): CB 29.926 29.926 29.766 0.160 RESID 47 (E): H 7.686 7.686 7.612 0.074 RESID 48 (L): N 119.848 119.848 119.848 0.000 RESID 48 (L): HA 4.025 4.025 3.986 0.039 RESID 48 (L): CA 57.841 57.841 58.020 -0.179 RESID 48 (L): CB 42.430 42.430 41.786 0.644 RESID 48 (L): H 8.036 8.036 8.662 -0.626 RESID 49 (Q): N 118.226 118.226 117.664 0.562 RESID 49 (Q): HA 3.803 3.803 3.944 -0.141 RESID 49 (Q): CA 58.561 58.561 58.792 -0.231 RESID 49 (Q): CB 28.242 28.242 27.919 0.323 RESID 49 (Q): H 8.323 8.323 7.868 0.455 RESID 50 (D): N 119.928 119.928 119.924 0.004 RESID 50 (D): HA 4.398 4.398 4.448 -0.050 RESID 50 (D): CA 57.609 57.609 56.915 0.694 RESID 50 (D): CB 40.633 40.633 40.972 -0.339 RESID 50 (D): H 8.147 8.147 7.552 0.595 RESID 51 (M): N 117.796 117.796 119.578 -1.782 RESID 51 (M): HA 4.050 4.050 4.008 0.042 RESID 51 (M): CA 59.555 59.555 59.591 -0.036 RESID 51 (M): CB 32.846 32.846 32.852 -0.007 RESID 51 (M): H 7.814 7.814 8.012 -0.198 RESID 52 (I): N 118.474 118.474 117.832 0.642 RESID 52 (I): HA 3.599 3.599 3.599 0.000 RESID 52 (I): CA 64.106 64.106 64.814 -0.708 RESID 52 (I): CB 37.059 37.059 37.433 -0.374 RESID 52 (I): H 7.685 7.685 8.364 -0.679 RESID 53 (N): N 118.591 118.591 116.627 1.964 RESID 53 (N): HA 4.417 4.417 4.577 -0.160 RESID 53 (N): CA 55.905 55.905 55.155 0.750 RESID 53 (N): CB 37.991 37.991 38.055 -0.064 RESID 53 (N): H 8.786 8.786 7.900 0.886 RESID 54 (E): N 115.327 115.327 119.893 -4.566 RESID 54 (E): HA 4.048 4.048 4.145 -0.097 RESID 54 (E): CA 59.077 59.077 58.846 0.231 RESID 54 (E): CB 30.925 30.925 29.845 1.080 RESID 54 (E): H 7.368 7.368 7.958 -0.590 RESID 55 (V): N 111.285 111.285 111.653 -0.368 RESID 55 (V): HA 4.227 4.227 4.417 -0.190 RESID 55 (V): CA 60.832 60.832 59.936 0.896 RESID 55 (V): CB 33.316 33.316 31.356 1.960 RESID 55 (V): H 7.133 7.133 7.344 -0.211 RESID 56 (D): N 121.291 121.291 121.907 -0.616 RESID 56 (D): HA 4.468 4.468 4.951 -0.483 RESID 56 (D): CA 53.700 53.700 53.387 0.313 RESID 56 (D): CB 40.583 40.583 40.341 0.242 RESID 56 (D): H 7.567 7.567 7.425 0.142 RESID 57 (A): N 131.432 131.432 130.212 1.220 RESID 57 (A): HA 4.229 4.229 4.169 0.060 RESID 57 (A): CA 54.355 54.355 53.760 0.595 RESID 57 (A): CB 19.695 19.695 20.015 -0.320 RESID 57 (A): H 8.064 8.064 8.794 -0.730 RESID 58 (D): N 114.063 114.063 116.315 -2.252 RESID 58 (D): HA 4.637 4.637 4.596 0.041 RESID 58 (D): CA 52.768 52.768 53.609 -0.841 RESID 58 (D): CB 39.848 39.848 40.854 -1.006 RESID 58 (D): H 8.211 8.211 8.157 0.054 RESID 59 (G): N 108.646 108.646 109.494 -0.848 RESID 59 (G): CA 47.200 47.200 45.975 1.225 RESID 59 (G): H 7.584 7.584 7.978 -0.394 RESID 60 (N): N 118.886 118.886 118.782 0.104 RESID 60 (N): HA 4.620 4.620 4.744 -0.124 RESID 60 (N): CA 52.677 52.677 52.305 0.372 RESID 60 (N): CB 37.579 37.579 39.694 -2.115 RESID 60 (N): H 8.162 8.162 8.513 -0.351 RESID 61 (G): N 113.458 113.458 110.085 3.373 RESID 61 (G): CA 45.639 45.639 45.465 0.174 RESID 61 (G): H 10.568 10.568 9.219 1.349 RESID 62 (T): N 108.490 108.490 110.186 -1.696 RESID 62 (T): HA 4.800 4.800 5.220 -0.420 RESID 62 (T): CA 59.327 59.327 59.961 -0.634 RESID 62 (T): CB 72.409 72.409 72.333 0.076 RESID 62 (T): H 7.643 7.643 8.347 -0.704 RESID 63 (I): N 123.350 123.350 123.030 0.320 RESID 63 (I): HA 5.214 5.214 4.768 0.446 RESID 63 (I): CA 59.051 59.051 58.587 0.464 RESID 63 (I): CB 39.605 39.605 37.230 2.375 RESID 63 (I): H 8.544 8.544 8.450 0.094 RESID 64 (D): N 128.480 128.480 128.630 -0.150 RESID 64 (D): HA 5.507 5.507 5.081 0.426 RESID 64 (D): CA 51.985 51.985 53.485 -1.500 RESID 64 (D): CB 42.203 42.203 41.641 0.562 RESID 64 (D): H 8.902 8.902 8.048 0.854 RESID 65 (F): N 118.622 118.622 120.256 -1.634 RESID 65 (F): HA 3.979 3.979 3.320 0.659 RESID 65 (F): CA 63.085 63.085 61.470 1.615 RESID 65 (F): CB 35.902 35.902 36.710 -0.808 RESID 65 (F): H 8.967 8.967 8.746 0.221 RESID 66 (P): HA 3.888 3.888 3.635 0.253 RESID 66 (P): CA 66.850 66.850 64.840 2.010 RESID 66 (P): CB 30.800 30.800 30.701 0.099 RESID 67 (E): N 118.243 118.243 118.686 -0.443 RESID 67 (E): HA 3.965 3.965 3.901 0.064 RESID 67 (E): CA 59.045 59.045 59.797 -0.752 RESID 67 (E): CB 29.874 29.874 28.884 0.990 RESID 67 (E): H 8.420 8.420 8.241 0.179 RESID 68 (F): N 124.020 124.020 119.352 4.668 RESID 68 (F): HA 3.785 3.785 4.297 -0.512 RESID 68 (F): CA 61.487 61.487 60.767 0.720 RESID 68 (F): CB 40.782 40.782 39.472 1.310 RESID 68 (F): H 8.638 8.638 7.437 1.201 RESID 69 (L): N 120.062 120.062 120.419 -0.357 RESID 69 (L): HA 3.368 3.368 3.928 -0.560 RESID 69 (L): CA 57.854 57.854 57.783 0.071 RESID 69 (L): CB 41.385 41.385 41.425 -0.040 RESID 69 (L): H 8.972 8.972 7.333 1.639 RESID 70 (T): N 115.488 115.488 114.339 1.149 RESID 70 (T): HA 3.697 3.697 3.792 -0.095 RESID 70 (T): CA 66.558 66.558 66.028 0.530 RESID 70 (T): CB 68.396 68.396 68.568 -0.172 RESID 70 (T): H 7.855 7.855 8.395 -0.540 RESID 71 (M): N 119.627 119.627 119.689 -0.062 RESID 71 (M): HA 3.757 3.757 4.089 -0.332 RESID 71 (M): CA 58.334 58.334 58.706 -0.372 RESID 71 (M): CB 30.736 30.736 32.287 -1.551 RESID 71 (M): H 7.155 7.155 7.279 -0.124 RESID 72 (M): N 116.046 116.046 116.300 -0.254 RESID 72 (M): HA 3.977 3.977 4.205 -0.228 RESID 72 (M): CA 55.138 55.138 57.686 -2.548 RESID 72 (M): CB 29.103 29.103 32.777 -3.674 RESID 72 (M): H 7.646 7.646 7.407 0.239 RESID 73 (A): N 120.685 120.685 122.488 -1.803 RESID 73 (A): HA 4.182 4.182 3.960 0.222 RESID 73 (A): CA 53.100 53.100 54.745 -1.645 RESID 73 (A): CB 19.292 19.292 17.982 1.310 RESID 73 (A): H 8.080 8.080 8.537 -0.457 RESID 74 (R): N 118.501 118.501 117.063 1.438 RESID 74 (R): HA 4.188 4.188 3.971 0.217 RESID 74 (R): CA 56.977 56.977 58.420 -1.443 RESID 74 (R): CB 30.517 30.517 29.826 0.691 RESID 74 (R): H 7.367 7.367 7.627 -0.260 RESID 76 (M): HA 4.413 4.413 4.206 0.207 RESID 76 (M): CA 55.804 55.804 57.108 -1.304 RESID 76 (M): CB 33.291 33.291 33.266 0.025 RESID 77 (K): N 121.563 121.563 120.329 1.234 RESID 77 (K): HA 4.321 4.321 4.071 0.250 RESID 77 (K): CA 56.418 56.418 57.322 -0.904 RESID 77 (K): CB 33.251 33.251 32.169 1.082 RESID 77 (K): H 8.253 8.253 7.553 0.700 RESID 78 (D): N 121.953 121.953 123.417 -1.464 RESID 78 (D): HA 4.618 4.618 4.793 -0.175 RESID 78 (D): CA 54.855 54.855 53.232 1.623 RESID 78 (D): CB 41.116 41.116 44.004 -2.888 RESID 78 (D): H 8.362 8.362 8.308 0.054 RESID 79 (T): N 113.276 113.276 114.832 -1.556 RESID 79 (T): HA 4.305 4.305 4.447 -0.142 RESID 79 (T): CA 62.124 62.124 63.624 -1.500 RESID 79 (T): CB 69.634 69.634 69.567 0.068 RESID 79 (T): H 8.014 8.014 8.300 -0.286 RESID 80 (D): N 122.850 122.850 122.516 0.334 RESID 80 (D): HA 4.675 4.675 4.414 0.261 RESID 80 (D): CA 54.655 54.655 56.876 -2.221 RESID 80 (D): CB 41.424 41.424 40.675 0.749 RESID 80 (D): H 8.316 8.316 8.291 0.025 RESID 81 (S): N 116.864 116.864 115.845 1.019 RESID 81 (S): HA 4.429 4.429 4.148 0.281 RESID 81 (S): CA 59.337 59.337 61.098 -1.761 RESID 81 (S): CB 63.672 63.672 63.086 0.586 RESID 81 (S): H 8.391 8.391 8.009 0.382 RESID 82 (E): N 122.561 122.561 120.529 2.032 RESID 82 (E): HA 4.073 4.073 4.009 0.064 RESID 82 (E): CA 59.179 59.179 59.533 -0.354 RESID 82 (E): CB 29.512 29.512 29.562 -0.050 RESID 82 (E): H 8.479 8.479 7.805 0.674 RESID 83 (E): N 119.348 119.348 119.031 0.317 RESID 83 (E): HA 4.044 4.044 4.042 0.002 RESID 83 (E): CA 59.647 59.647 59.753 -0.106 RESID 83 (E): CB 29.531 29.531 29.423 0.108 RESID 83 (E): H 8.279 8.279 7.880 0.399 RESID 84 (E): N 118.810 118.810 118.927 -0.117 RESID 84 (E): HA 4.113 4.113 4.176 -0.063 RESID 84 (E): CA 59.477 59.477 59.054 0.423 RESID 84 (E): CB 29.669 29.669 28.951 0.718 RESID 84 (E): H 8.062 8.062 7.989 0.073 RESID 85 (I): N 122.019 122.019 120.705 1.314 RESID 85 (I): HA 3.918 3.918 4.096 -0.178 RESID 85 (I): CA 65.327 65.327 65.155 0.172 RESID 85 (I): CB 37.428 37.428 38.135 -0.707 RESID 85 (I): H 8.008 8.008 7.694 0.314 RESID 86 (R): N 121.851 121.851 120.002 1.849 RESID 86 (R): HA 4.166 4.166 4.082 0.084 RESID 86 (R): CA 60.026 60.026 59.764 0.262 RESID 86 (R): CB 29.967 29.967 29.969 -0.002 RESID 86 (R): H 8.446 8.446 8.021 0.425 RESID 87 (E): N 118.621 118.621 119.906 -1.285 RESID 87 (E): HA 4.110 4.110 4.006 0.104 RESID 87 (E): CA 59.107 59.107 59.393 -0.286 RESID 87 (E): CB 29.426 29.426 29.699 -0.273 RESID 87 (E): H 8.149 8.149 7.988 0.161 RESID 88 (A): N 121.741 121.741 122.228 -0.487 RESID 88 (A): HA 4.025 4.025 3.720 0.305 RESID 88 (A): CA 54.986 54.986 54.854 0.132 RESID 88 (A): CB 17.724 17.724 18.334 -0.610 RESID 88 (A): H 7.880 7.880 7.541 0.339 RESID 89 (F): N 118.057 118.057 118.991 -0.934 RESID 89 (F): HA 3.149 3.149 3.667 -0.518 RESID 89 (F): CA 62.366 62.366 60.599 1.767 RESID 89 (F): CB 39.337 39.337 38.725 0.612 RESID 89 (F): H 8.463 8.463 8.238 0.225 RESID 90 (R): N 115.723 115.723 119.071 -3.348 RESID 90 (R): HA 3.892 3.892 3.912 -0.020 RESID 90 (R): CA 58.888 58.888 59.035 -0.147 RESID 90 (R): CB 30.406 30.406 30.024 0.382 RESID 90 (R): H 7.775 7.775 7.579 0.196 RESID 91 (V): N 118.161 118.161 117.349 0.812 RESID 91 (V): HA 3.524 3.524 3.704 -0.180 RESID 91 (V): CA 65.596 65.596 64.577 1.019 RESID 91 (V): CB 31.544 31.544 31.449 0.095 RESID 91 (V): H 7.484 7.484 7.371 0.113 RESID 92 (F): N 117.398 117.398 114.271 3.127 RESID 92 (F): HA 4.278 4.278 4.431 -0.153 RESID 92 (F): CA 58.681 58.681 57.083 1.598 RESID 92 (F): CB 39.854 39.854 39.144 0.710 RESID 92 (F): H 7.544 7.544 6.998 0.546 RESID 93 (D): N 117.503 117.503 120.788 -3.285 RESID 93 (D): HA 4.541 4.541 4.338 0.203 RESID 93 (D): CA 52.182 52.182 54.188 -2.006 RESID 93 (D): CB 38.427 38.427 40.179 -1.752 RESID 93 (D): H 7.963 7.963 7.846 0.117 RESID 94 (K): N 125.976 125.976 126.015 -0.039 RESID 94 (K): HA 3.906 3.906 4.072 -0.166 RESID 94 (K): CA 59.062 59.062 57.772 1.290 RESID 94 (K): CB 33.033 33.033 32.897 0.136 RESID 94 (K): H 7.585 7.585 7.990 -0.405 RESID 95 (D): N 114.100 114.100 115.330 -1.230 RESID 95 (D): HA 4.554 4.554 4.478 0.076 RESID 95 (D): CA 53.066 53.066 53.619 -0.553 RESID 95 (D): CB 39.749 39.749 40.361 -0.612 RESID 95 (D): H 8.186 8.186 7.876 0.310 RESID 96 (G): N 109.383 109.383 108.212 1.171 RESID 96 (G): CA 47.148 47.148 46.055 1.093 RESID 96 (G): H 7.809 7.809 7.705 0.104 RESID 97 (N): N 119.744 119.744 119.415 0.329 RESID 97 (N): HA 4.646 4.646 4.628 0.018 RESID 97 (N): CA 52.655 52.655 52.808 -0.153 RESID 97 (N): CB 38.189 38.189 38.950 -0.761 RESID 97 (N): H 8.336 8.336 8.528 -0.192 RESID 98 (G): N 112.937 112.937 107.414 5.523 RESID 98 (G): CA 45.032 45.032 45.438 -0.406 RESID 98 (G): H 10.653 10.653 8.605 2.048 RESID 99 (Y): N 115.956 115.956 117.886 -1.930 RESID 99 (Y): HA 5.061 5.061 5.099 -0.038 RESID 99 (Y): CA 56.189 56.189 57.726 -1.537 RESID 99 (Y): CB 43.044 43.044 42.681 0.363 RESID 99 (Y): H 7.630 7.630 8.430 -0.800 RESID 100 (I): N 127.360 127.360 122.114 5.246 RESID 100 (I): HA 4.784 4.784 4.561 0.223 RESID 100 (I): CA 61.019 61.019 60.094 0.925 RESID 100 (I): CB 38.985 38.985 41.743 -2.759 RESID 100 (I): H 10.174 10.174 9.288 0.886 RESID 101 (S): N 124.117 124.117 121.628 2.489 RESID 101 (S): HA 4.885 4.885 4.920 -0.035 RESID 101 (S): CA 55.722 55.722 55.957 -0.235 RESID 101 (S): CB 66.631 66.631 66.290 0.341 RESID 101 (S): H 8.977 8.977 8.521 0.456 RESID 102 (A): N 123.057 123.057 123.345 -0.288 RESID 102 (A): HA 3.924 3.924 4.082 -0.158 RESID 102 (A): CA 55.954 55.954 55.520 0.433 RESID 102 (A): CB 17.891 17.891 18.462 -0.571 RESID 102 (A): H 9.261 9.261 9.031 0.230 RESID 103 (A): N 118.685 118.685 120.923 -2.238 RESID 103 (A): HA 4.024 4.024 4.036 -0.012 RESID 103 (A): CA 55.219 55.219 54.665 0.554 RESID 103 (A): CB 18.315 18.315 18.417 -0.102 RESID 103 (A): H 8.271 8.271 7.907 0.364 RESID 104 (E): N 119.737 119.737 119.506 0.231 RESID 104 (E): HA 4.037 4.037 4.005 0.032 RESID 104 (E): CA 59.250 59.250 59.120 0.130 RESID 104 (E): CB 29.216 29.216 29.680 -0.464 RESID 104 (E): H 7.857 7.857 7.547 0.310 RESID 105 (L): N 122.037 122.037 120.013 2.024 RESID 105 (L): HA 4.036 4.036 3.959 0.077 RESID 105 (L): CA 58.052 58.052 57.853 0.199 RESID 105 (L): CB 42.114 42.114 41.937 0.177 RESID 105 (L): H 8.685 8.685 8.562 0.123 RESID 106 (R): N 118.484 118.484 117.458 1.026 RESID 106 (R): HA 3.708 3.708 3.882 -0.174 RESID 106 (R): CA 60.030 60.030 59.570 0.460 RESID 106 (R): CB 30.317 30.317 29.895 0.422 RESID 106 (R): H 8.682 8.682 7.689 0.993 RESID 107 (H): N 118.917 118.917 118.198 0.719 RESID 107 (H): HA 4.296 4.296 4.323 -0.027 RESID 107 (H): CA 59.842 59.842 59.860 -0.018 RESID 107 (H): CB 30.576 30.576 29.583 0.993 RESID 107 (H): H 7.803 7.803 7.800 0.003 RESID 108 (V): N 119.662 119.662 118.659 1.003 RESID 108 (V): HA 3.458 3.458 3.828 -0.370 RESID 108 (V): CA 66.452 66.452 65.865 0.587 RESID 108 (V): CB 31.593 31.593 30.946 0.647 RESID 108 (V): H 7.887 7.887 7.526 0.361 RESID 109 (M): N 115.981 115.981 117.630 -1.649 RESID 109 (M): HA 4.296 4.296 4.331 -0.035 RESID 109 (M): CA 57.062 57.062 57.109 -0.047 RESID 109 (M): H 8.128 8.128 7.549 0.579 RESID 110 (T): N 116.866 116.866 117.046 -0.180 RESID 110 (T): HA 4.080 4.080 4.108 -0.028 RESID 110 (T): CA 66.402 66.402 66.338 0.064 RESID 110 (T): CB 68.574 68.574 68.088 0.486 RESID 110 (T): H 8.302 8.302 8.371 -0.069 RESID 111 (N): N 122.811 122.811 120.291 2.520 RESID 111 (N): HA 4.445 4.445 4.448 -0.003 RESID 111 (N): CA 55.811 55.811 55.438 0.373 RESID 111 (N): CB 37.975 37.975 38.404 -0.429 RESID 111 (N): H 7.849 7.849 7.752 0.097 RESID 112 (L): N 118.869 118.869 118.546 0.323 RESID 112 (L): HA 4.345 4.345 4.322 0.023 RESID 112 (L): CA 55.091 55.091 55.807 -0.716 RESID 112 (L): CB 42.080 42.080 42.621 -0.541 RESID 112 (L): H 7.666 7.666 7.615 0.051 RESID 113 (G): N 107.124 107.124 106.561 0.563 RESID 113 (G): CA 45.416 45.416 44.454 0.962 RESID 113 (G): H 7.818 7.818 7.628 0.190 RESID 114 (E): N 120.113 120.113 120.580 -0.467 RESID 114 (E): HA 4.427 4.427 4.505 -0.078 RESID 114 (E): CA 54.596 54.596 53.836 0.760 RESID 114 (E): CB 30.710 30.710 30.959 -0.249 RESID 114 (E): H 7.895 7.895 8.300 -0.405 RESID 115 (K): N 124.920 124.920 126.187 -1.267 RESID 115 (K): HA 4.380 4.380 4.145 0.235 RESID 115 (K): CA 55.393 55.393 57.166 -1.773 RESID 115 (K): CB 32.045 32.045 31.840 0.205 RESID 115 (K): H 8.583 8.583 8.608 -0.025 RESID 116 (L): N 124.979 124.979 125.313 -0.334 RESID 116 (L): HA 4.767 4.767 4.948 -0.181 RESID 116 (L): CA 54.081 54.081 53.524 0.557 RESID 116 (L): CB 44.532 44.532 46.131 -1.599 RESID 116 (L): H 8.082 8.082 8.085 -0.003 RESID 117 (T): N 114.448 114.448 112.027 2.421 RESID 117 (T): HA 4.452 4.452 4.650 -0.198 RESID 117 (T): CA 60.690 60.690 59.346 1.344 RESID 117 (T): CB 71.051 71.051 71.356 -0.305 RESID 117 (T): H 9.172 9.172 8.342 0.830 RESID 118 (D): N 121.175 121.175 120.511 0.664 RESID 118 (D): HA 4.213 4.213 4.297 -0.084 RESID 118 (D): CA 57.992 57.992 58.699 -0.707 RESID 118 (D): CB 39.670 39.670 40.578 -0.908 RESID 118 (D): H 8.889 8.889 8.802 0.087 RESID 119 (E): N 119.386 119.386 118.710 0.676 RESID 119 (E): HA 4.088 4.088 4.064 0.024 RESID 119 (E): CA 60.013 60.013 58.928 1.085 RESID 119 (E): CB 29.172 29.172 29.433 -0.261 RESID 119 (E): H 8.665 8.665 8.462 0.203 RESID 120 (E): N 120.564 120.564 118.731 1.833 RESID 120 (E): HA 3.982 3.982 4.110 -0.128 RESID 120 (E): CA 59.252 59.252 59.002 0.250 RESID 120 (E): CB 30.760 30.760 29.627 1.133 RESID 120 (E): H 7.715 7.715 7.450 0.265 RESID 121 (V): N 120.955 120.955 119.151 1.804 RESID 121 (V): HA 3.456 3.456 3.720 -0.264 RESID 121 (V): CA 66.881 66.881 64.963 1.918 RESID 121 (V): CB 31.330 31.330 31.321 0.009 RESID 121 (V): H 8.050 8.050 7.831 0.219 RESID 122 (D): N 120.016 120.016 120.606 -0.590 RESID 122 (D): HA 4.363 4.363 4.223 0.140 RESID 122 (D): CA 57.714 57.714 58.440 -0.726 RESID 122 (D): CB 40.453 40.453 40.740 -0.287 RESID 122 (D): H 7.980 7.980 7.832 0.148 RESID 123 (E): N 119.913 119.913 118.205 1.708 RESID 123 (E): HA 4.045 4.045 4.071 -0.026 RESID 123 (E): CA 59.305 59.305 59.103 0.202 RESID 123 (E): CB 29.279 29.279 29.312 -0.033 RESID 123 (E): H 8.033 8.033 8.574 -0.541 RESID 124 (M): N 119.642 119.642 118.286 1.356 RESID 124 (M): HA 4.175 4.175 4.069 0.106 RESID 124 (M): CA 60.420 60.420 59.430 0.990 RESID 124 (M): CB 33.408 33.408 32.800 0.609 RESID 124 (M): H 7.930 7.930 7.714 0.216 RESID 125 (I): N 119.663 119.663 119.424 0.239 RESID 125 (I): HA 3.709 3.709 3.720 -0.011 RESID 125 (I): CA 64.339 64.339 64.146 0.193 RESID 125 (I): CB 36.335 36.335 36.484 -0.149 RESID 125 (I): H 8.147 8.147 8.078 0.069 RESID 126 (R): N 118.998 118.998 118.702 0.296 RESID 126 (R): HA 4.072 4.072 3.955 0.117 RESID 126 (R): CA 59.828 59.828 59.499 0.329 RESID 126 (R): CB 30.331 30.331 30.255 0.076 RESID 126 (R): H 8.431 8.431 8.227 0.204 RESID 127 (E): N 116.058 116.058 118.531 -2.473 RESID 127 (E): HA 3.984 3.984 4.153 -0.169 RESID 127 (E): CA 58.805 58.805 58.655 0.150 RESID 127 (E): CB 29.806 29.806 29.751 0.055 RESID 127 (E): H 7.899 7.899 7.681 0.218 RESID 128 (A): N 117.702 117.702 119.389 -1.687 RESID 128 (A): HA 4.453 4.453 4.140 0.313 RESID 128 (A): CA 51.720 51.720 53.242 -1.522 RESID 128 (A): CB 22.386 22.386 19.410 2.976 RESID 128 (A): H 7.222 7.222 7.493 -0.271 RESID 129 (D): N 117.996 117.996 119.538 -1.542 RESID 129 (D): HA 4.497 4.497 4.768 -0.271 RESID 129 (D): CA 54.336 54.336 54.026 0.310 RESID 129 (D): CB 40.682 40.682 39.636 1.046 RESID 129 (D): H 7.947 7.947 8.044 -0.097 RESID 130 (I): N 128.199 128.199 124.087 4.112 RESID 130 (I): HA 3.908 3.908 3.859 0.049 RESID 130 (I): CA 63.433 63.433 63.474 -0.041 RESID 130 (I): CB 38.738 38.738 38.526 0.212 RESID 130 (I): H 8.399 8.399 7.895 0.504 RESID 131 (D): N 116.628 116.628 117.540 -0.912 RESID 131 (D): HA 4.513 4.513 4.501 0.012 RESID 131 (D): CA 53.828 53.828 53.726 0.102 RESID 131 (D): CB 39.989 39.989 40.403 -0.414 RESID 131 (D): H 8.258 8.258 7.879 0.379 RESID 132 (G): N 108.616 108.616 108.556 0.060 RESID 132 (G): CA 47.527 47.527 46.039 1.488 RESID 132 (G): H 7.559 7.559 7.694 -0.135 RESID 133 (D): N 120.901 120.901 119.854 1.047 RESID 133 (D): HA 4.478 4.478 4.569 -0.091 RESID 133 (D): CA 53.653 53.653 53.626 0.027 RESID 133 (D): CB 40.271 40.271 41.397 -1.126 RESID 133 (D): H 8.340 8.340 8.740 -0.400 RESID 134 (G): N 112.918 112.918 108.973 3.945 RESID 134 (G): CA 45.868 45.868 44.957 0.911 RESID 134 (G): H 10.366 10.366 8.844 1.522 RESID 135 (Q): N 115.297 115.297 117.656 -2.359 RESID 135 (Q): HA 4.917 4.917 4.656 0.261 RESID 135 (Q): CA 53.227 53.227 54.948 -1.721 RESID 135 (Q): CB 32.342 32.342 33.331 -0.989 RESID 135 (Q): H 8.012 8.012 8.612 -0.600 RESID 136 (V): N 125.463 125.463 121.401 4.062 RESID 136 (V): HA 5.218 5.218 5.015 0.203 RESID 136 (V): CA 61.663 61.663 59.722 1.940 RESID 136 (V): CB 33.758 33.758 32.319 1.439 RESID 136 (V): H 9.133 9.133 8.710 0.423 RESID 137 (N): N 129.402 129.402 126.029 3.373 RESID 137 (N): HA 5.299 5.299 4.616 0.683 RESID 137 (N): CA 51.026 51.026 50.631 0.395 RESID 137 (N): CB 38.285 38.285 40.065 -1.780 RESID 137 (N): H 9.634 9.634 8.296 1.338 RESID 138 (Y): N 118.585 118.585 121.841 -3.256 RESID 138 (Y): HA 3.342 3.342 3.163 0.179 RESID 138 (Y): CA 62.517 62.517 62.354 0.163 RESID 138 (Y): CB 37.696 37.696 37.914 -0.218 RESID 138 (Y): H 8.400 8.400 8.236 0.164 RESID 139 (E): N 118.692 118.692 118.305 0.387 RESID 139 (E): HA 3.618 3.618 3.681 -0.063 RESID 139 (E): CA 60.314 60.314 59.734 0.580 RESID 139 (E): CB 29.000 29.000 28.903 0.097 RESID 139 (E): H 8.095 8.095 8.627 -0.532 RESID 140 (E): N 119.980 119.980 118.689 1.291 RESID 140 (E): HA 3.905 3.905 4.063 -0.158 RESID 140 (E): CA 58.532 58.532 58.789 -0.257 RESID 140 (E): CB 29.707 29.707 29.718 -0.011 RESID 140 (E): H 8.759 8.759 8.304 0.455 RESID 141 (F): N 123.408 123.408 121.389 2.019 RESID 141 (F): HA 3.731 3.731 4.141 -0.410 RESID 141 (F): CA 61.983 61.983 61.215 0.768 RESID 141 (F): CB 40.173 40.173 39.159 1.014 RESID 141 (F): H 8.639 8.639 8.321 0.318 RESID 142 (V): N 119.839 119.839 118.809 1.030 RESID 142 (V): HA 3.044 3.044 3.439 -0.395 RESID 142 (V): CA 67.118 67.118 65.976 1.142 RESID 142 (V): CB 31.515 31.515 30.572 0.943 RESID 142 (V): H 8.781 8.781 8.320 0.461 RESID 143 (Q): N 118.240 118.240 118.806 -0.566 RESID 143 (Q): HA 3.802 3.802 4.013 -0.211 RESID 143 (Q): CA 58.817 58.817 58.291 0.526 RESID 143 (Q): CB 28.175 28.175 28.620 -0.445 RESID 143 (Q): H 7.491 7.491 7.357 0.134 RESID 144 (M): N 116.028 116.028 118.461 -2.433 RESID 144 (M): HA 4.145 4.145 4.181 -0.036 RESID 144 (M): CA 55.939 55.939 57.024 -1.085 RESID 144 (M): CB 31.345 31.345 32.468 -1.123 RESID 144 (M): H 7.176 7.176 7.601 -0.425 RESID 145 (M): N 116.272 116.272 116.698 -0.426 RESID 145 (M): HA 4.301 4.301 4.286 0.015 RESID 145 (M): CA 55.416 55.416 57.722 -2.306 RESID 145 (M): CB 32.831 32.831 33.059 -0.228 RESID 145 (M): H 7.831 7.831 7.182 0.649 RESID 146 (T): N 110.389 110.389 114.007 -3.618 RESID 146 (T): HA 4.308 4.308 4.200 0.108 RESID 146 (T): CA 61.942 61.942 63.401 -1.459 RESID 146 (T): CB 70.244 70.244 69.128 1.116 RESID 146 (T): H 7.474 7.474 7.728 -0.254 RESID 147 (A): N 126.864 126.864 123.419 3.445 RESID 147 (A): HA 4.208 4.208 4.335 -0.127 RESID 147 (A): CA 52.998 52.998 52.500 0.498 RESID 147 (A): CB 19.116 19.116 19.338 -0.222 RESID 147 (A): H 7.622 7.622 7.525 0.097 N HA C CA CB H RESID 3 (Q): 0.200 0.313 ----- -2.156 0.809 0.165 RESID 4 (L): 2.830 0.289 ----- -0.307 2.502 0.414 RESID 5 (T): -3.189 -0.136 ----- 0.224 0.001 0.641 RESID 6 (E): -1.178 0.004 ----- -0.319 -0.109 0.076 RESID 7 (E): 2.080 0.038 ----- 0.881 -0.136 0.129 RESID 8 (Q): 1.152 -0.168 ----- 0.793 0.888 0.300 RESID 9 (I): -1.408 -0.214 ----- 1.031 -0.062 -0.432 RESID 10 (A): 0.249 0.171 ----- -0.060 -0.153 -0.372 RESID 11 (E): 0.977 0.038 ----- 0.610 -0.152 0.243 RESID 12 (F): 0.627 0.681 ----- -1.665 -0.869 1.007 RESID 13 (K): 4.334 -0.170 ----- 0.140 -0.312 0.364 RESID 14 (E): 2.608 -0.034 ----- 0.416 -0.100 0.178 RESID 15 (A): 0.277 0.180 ----- 0.255 -0.252 0.237 RESID 16 (F): -0.459 -0.378 ----- 1.236 0.743 0.880 RESID 17 (S): -0.291 0.032 ----- 0.303 -0.282 0.255 RESID 18 (L): 0.467 -0.065 ----- 0.421 -0.358 -0.017 RESID 19 (F): -1.263 -0.188 ----- -0.373 2.237 -0.171 RESID 20 (D): -1.891 0.122 ----- -1.577 -0.685 0.269 RESID 21 (K): 0.093 -0.011 ----- 0.062 -0.036 -0.497 RESID 22 (D): -2.013 0.074 ----- -1.203 -0.920 0.165 RESID 23 (G): 0.944 ----- ----- 0.902 ----- -0.596 RESID 24 (D): 1.161 0.011 ----- 0.106 -1.125 0.133 RESID 25 (G): 3.488 ----- ----- 0.020 ----- 1.225 RESID 26 (T): -1.476 -0.042 ----- -0.514 1.264 -0.144 RESID 27 (I): -0.189 0.510 ----- -0.052 1.772 0.972 RESID 28 (T): -1.073 0.039 ----- -0.577 1.052 -0.064 RESID 29 (T): -1.084 -0.255 ----- -0.370 -0.901 0.465 RESID 30 (K): 0.168 0.101 ----- -0.541 0.405 -0.754 RESID 31 (E): 2.275 -0.060 ----- 0.375 -0.073 0.056 RESID 32 (L): -0.569 -0.035 ----- 0.388 0.631 0.492 RESID 33 (G): 1.693 ----- ----- 1.134 ----- 0.574 RESID 34 (T): -0.992 -0.016 ----- 0.015 -0.173 0.359 RESID 35 (V): 1.547 0.015 ----- -0.232 0.099 0.011 RESID 36 (M): 0.192 -0.229 ----- 0.882 -0.526 0.780 RESID 37 (R): 0.369 0.701 ----- -0.402 -0.501 0.666 RESID 38 (S): 5.686 0.129 ----- 0.757 0.146 0.191 RESID 39 (L): -0.135 -0.045 ----- -0.374 -0.169 -0.111 RESID 40 (G): 0.998 ----- ----- 1.034 ----- 0.016 RESID 41 (Q): -1.546 -0.030 ----- -0.103 -0.467 -0.361 RESID 42 (N): -6.612 0.154 ----- 1.442 0.493 -0.045 RESID 43 (P): ----- -0.119 ----- -0.455 -1.066 ----- RESID 44 (T): 1.811 -0.113 ----- 0.429 -1.172 0.592 RESID 45 (E): -4.157 0.089 ----- 0.369 ----- -0.300 RESID 46 (A): 0.462 -0.113 ----- 0.511 -0.097 0.029 RESID 47 (E): -1.099 -0.061 ----- 0.220 0.160 0.074 RESID 48 (L): 0.000 0.039 ----- -0.179 0.644 -0.626 RESID 49 (Q): 0.562 -0.141 ----- -0.231 0.323 0.455 RESID 50 (D): 0.004 -0.050 ----- 0.694 -0.339 0.595 RESID 51 (M): -1.782 0.042 ----- -0.036 -0.007 -0.198 RESID 52 (I): 0.642 0.000 ----- -0.708 -0.374 -0.679 RESID 53 (N): 1.964 -0.160 ----- 0.750 -0.064 0.886 RESID 54 (E): -4.566 -0.097 ----- 0.231 1.080 -0.590 RESID 55 (V): -0.368 -0.190 ----- 0.896 1.960 -0.211 RESID 56 (D): -0.616 -0.483 ----- 0.313 0.242 0.142 RESID 57 (A): 1.220 0.060 ----- 0.595 -0.320 -0.730 RESID 58 (D): -2.252 0.041 ----- -0.841 -1.006 0.054 RESID 59 (G): -0.848 ----- ----- 1.225 ----- -0.394 RESID 60 (N): 0.104 -0.124 ----- 0.372 -2.115 -0.351 RESID 61 (G): 3.373 ----- ----- 0.174 ----- 1.349 RESID 62 (T): -1.696 -0.420 ----- -0.634 0.076 -0.704 RESID 63 (I): 0.320 0.446 ----- 0.464 2.375 0.094 RESID 64 (D): -0.150 0.426 ----- -1.500 0.562 0.854 RESID 65 (F): -1.634 0.659 ----- 1.615 -0.808 0.221 RESID 66 (P): ----- 0.253 ----- 2.010 0.099 ----- RESID 67 (E): -0.443 0.064 ----- -0.752 0.990 0.179 RESID 68 (F): 4.668 -0.512 ----- 0.720 1.310 1.201 RESID 69 (L): -0.357 -0.560 ----- 0.071 -0.040 1.639 RESID 70 (T): 1.149 -0.095 ----- 0.530 -0.172 -0.540 RESID 71 (M): -0.062 -0.332 ----- -0.372 -1.551 -0.124 RESID 72 (M): -0.254 -0.228 ----- -2.548 -3.674 0.239 RESID 73 (A): -1.803 0.222 ----- -1.645 1.310 -0.457 RESID 74 (R): 1.438 0.217 ----- -1.443 0.691 -0.260 RESID 76 (M): ----- 0.207 ----- -1.304 0.025 ----- RESID 77 (K): 1.234 0.250 ----- -0.904 1.082 0.700 RESID 78 (D): -1.464 -0.175 ----- 1.623 -2.888 0.054 RESID 79 (T): -1.556 -0.142 ----- -1.500 0.068 -0.286 RESID 80 (D): 0.334 0.261 ----- -2.221 0.749 0.025 RESID 81 (S): 1.019 0.281 ----- -1.761 0.586 0.382 RESID 82 (E): 2.032 0.064 ----- -0.354 -0.050 0.674 RESID 83 (E): 0.317 0.002 ----- -0.106 0.108 0.399 RESID 84 (E): -0.117 -0.063 ----- 0.423 0.718 0.073 RESID 85 (I): 1.314 -0.178 ----- 0.172 -0.707 0.314 RESID 86 (R): 1.849 0.084 ----- 0.262 -0.002 0.425 RESID 87 (E): -1.285 0.104 ----- -0.286 -0.273 0.161 RESID 88 (A): -0.487 0.305 ----- 0.132 -0.610 0.339 RESID 89 (F): -0.934 -0.518 ----- 1.767 0.612 0.225 RESID 90 (R): -3.348 -0.020 ----- -0.147 0.382 0.196 RESID 91 (V): 0.812 -0.180 ----- 1.019 0.095 0.113 RESID 92 (F): 3.127 -0.153 ----- 1.598 0.710 0.546 RESID 93 (D): -3.285 0.203 ----- -2.006 -1.752 0.117 RESID 94 (K): -0.039 -0.166 ----- 1.290 0.136 -0.405 RESID 95 (D): -1.230 0.076 ----- -0.553 -0.612 0.310 RESID 96 (G): 1.171 ----- ----- 1.093 ----- 0.104 RESID 97 (N): 0.329 0.018 ----- -0.153 -0.761 -0.192 RESID 98 (G): 5.523 ----- ----- -0.406 ----- 2.048 RESID 99 (Y): -1.930 -0.038 ----- -1.537 0.363 -0.800 RESID 100 (I): 5.246 0.223 ----- 0.925 -2.759 0.886 RESID 101 (S): 2.489 -0.035 ----- -0.235 0.341 0.456 RESID 102 (A): -0.288 -0.158 ----- 0.433 -0.571 0.230 RESID 103 (A): -2.238 -0.012 ----- 0.554 -0.102 0.364 RESID 104 (E): 0.231 0.032 ----- 0.130 -0.464 0.310 RESID 105 (L): 2.024 0.077 ----- 0.199 0.177 0.123 RESID 106 (R): 1.026 -0.174 ----- 0.460 0.422 0.993 RESID 107 (H): 0.719 -0.027 ----- -0.018 0.993 0.003 RESID 108 (V): 1.003 -0.370 ----- 0.587 0.647 0.361 RESID 109 (M): -1.649 -0.035 ----- -0.047 ----- 0.579 RESID 110 (T): -0.180 -0.028 ----- 0.064 0.486 -0.069 RESID 111 (N): 2.520 -0.003 ----- 0.373 -0.429 0.097 RESID 112 (L): 0.323 0.023 ----- -0.716 -0.541 0.051 RESID 113 (G): 0.563 ----- ----- 0.962 ----- 0.190 RESID 114 (E): -0.467 -0.078 ----- 0.760 -0.249 -0.405 RESID 115 (K): -1.267 0.235 ----- -1.773 0.205 -0.025 RESID 116 (L): -0.334 -0.181 ----- 0.557 -1.599 -0.003 RESID 117 (T): 2.421 -0.198 ----- 1.344 -0.305 0.830 RESID 118 (D): 0.664 -0.084 ----- -0.707 -0.908 0.087 RESID 119 (E): 0.676 0.024 ----- 1.085 -0.261 0.203 RESID 120 (E): 1.833 -0.128 ----- 0.250 1.133 0.265 RESID 121 (V): 1.804 -0.264 ----- 1.918 0.009 0.219 RESID 122 (D): -0.590 0.140 ----- -0.726 -0.287 0.148 RESID 123 (E): 1.708 -0.026 ----- 0.202 -0.033 -0.541 RESID 124 (M): 1.356 0.106 ----- 0.990 0.609 0.216 RESID 125 (I): 0.239 -0.011 ----- 0.193 -0.149 0.069 RESID 126 (R): 0.296 0.117 ----- 0.329 0.076 0.204 RESID 127 (E): -2.473 -0.169 ----- 0.150 0.055 0.218 RESID 128 (A): -1.687 0.313 ----- -1.522 2.976 -0.271 RESID 129 (D): -1.542 -0.271 ----- 0.310 1.046 -0.097 RESID 130 (I): 4.112 0.049 ----- -0.041 0.212 0.504 RESID 131 (D): -0.912 0.012 ----- 0.102 -0.414 0.379 RESID 132 (G): 0.060 ----- ----- 1.488 ----- -0.135 RESID 133 (D): 1.047 -0.091 ----- 0.027 -1.126 -0.400 RESID 134 (G): 3.945 ----- ----- 0.911 ----- 1.522 RESID 135 (Q): -2.359 0.261 ----- -1.721 -0.989 -0.600 RESID 136 (V): 4.062 0.203 ----- 1.940 1.439 0.423 RESID 137 (N): 3.373 0.683 ----- 0.395 -1.780 1.338 RESID 138 (Y): -3.256 0.179 ----- 0.163 -0.218 0.164 RESID 139 (E): 0.387 -0.063 ----- 0.580 0.097 -0.532 RESID 140 (E): 1.291 -0.158 ----- -0.257 -0.011 0.455 RESID 141 (F): 2.019 -0.410 ----- 0.768 1.014 0.318 RESID 142 (V): 1.030 -0.395 ----- 1.142 0.943 0.461 RESID 143 (Q): -0.566 -0.211 ----- 0.526 -0.445 0.134 RESID 144 (M): -2.433 -0.036 ----- -1.085 -1.123 -0.425 RESID 145 (M): -0.426 0.015 ----- -2.306 -0.228 0.649 RESID 146 (T): -3.618 0.108 ----- -1.459 1.116 -0.254 RESID 147 (A): 3.445 -0.127 ----- 0.498 -0.222 0.097 DATA CS_STAT_INFO N RMS: 2.013 ppm Count: 141 Average Difference: -0.239 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 156 Average Difference: -0.020 +/- 0.239 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: 0.933 ppm Count: 145 Average Difference: -0.059 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 132 Average Difference: -0.009 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 141 Average Difference: -0.180 +/- 0.498 ppm