For BMRB entry 18802: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 120.905 3.180 RESID 26 (A): HA 4.292 4.292 4.213 0.079 RESID 26 (A): C 177.101 177.101 177.921 -0.820 RESID 26 (A): CA 52.921 52.921 54.029 -1.108 RESID 26 (A): CB 19.426 19.426 18.266 1.160 RESID 26 (A): H 8.498 8.498 9.116 -0.618 RESID 27 (M): N 119.630 119.630 116.590 3.040 RESID 27 (M): HA 4.391 4.391 4.450 -0.059 RESID 27 (M): C 176.296 176.296 175.914 0.382 RESID 27 (M): CA 55.834 55.834 56.944 -1.110 RESID 27 (M): CB 32.663 32.663 33.054 -0.391 RESID 27 (M): H 8.441 8.441 8.439 0.002 RESID 28 (E): N 122.376 122.376 122.196 0.180 RESID 28 (E): HA 4.214 4.214 4.416 -0.202 RESID 28 (E): C 176.310 176.310 175.158 1.152 RESID 28 (E): CA 56.819 56.819 56.250 0.569 RESID 28 (E): CB 30.252 30.252 29.240 1.012 RESID 28 (E): H 8.336 8.336 8.289 0.047 RESID 29 (Q): N 122.010 122.010 124.026 -2.016 RESID 29 (Q): HA 4.291 4.291 4.406 -0.115 RESID 29 (Q): C 175.765 175.765 173.769 1.996 RESID 29 (Q): CA 55.839 55.839 55.354 0.485 RESID 29 (Q): CB 29.559 29.559 31.714 -2.155 RESID 29 (Q): H 8.347 8.347 8.372 -0.025 RESID 30 (K): N 123.090 123.090 128.352 -5.262 RESID 30 (K): HA 4.336 4.336 5.045 -0.709 RESID 30 (K): C 176.474 176.474 176.314 0.160 RESID 30 (K): CA 56.391 56.391 55.648 0.743 RESID 30 (K): CB 32.993 32.993 32.691 0.302 RESID 30 (K): H 8.327 8.327 8.625 -0.298 RESID 31 (T): N 116.800 116.800 121.908 -5.108 RESID 31 (T): HA 4.273 4.273 4.356 -0.083 RESID 31 (T): C 174.071 174.071 174.242 -0.171 RESID 31 (T): CA 62.103 62.103 61.826 0.277 RESID 31 (T): CB 69.899 69.899 69.478 0.421 RESID 31 (T): H 8.160 8.160 9.299 -1.139 RESID 32 (V): N 124.108 124.108 127.563 -3.455 RESID 32 (V): HA 4.066 4.066 4.266 -0.200 RESID 32 (V): C 175.573 175.573 174.582 0.991 RESID 32 (V): CA 62.344 62.344 60.236 2.107 RESID 32 (V): CB 32.912 32.912 34.355 -1.442 RESID 32 (V): H 8.192 8.192 8.526 -0.334 RESID 33 (I): N 127.371 127.371 126.447 0.924 RESID 33 (I): HA 4.424 4.424 4.498 -0.074 RESID 33 (I): C 174.335 174.335 174.267 0.068 RESID 33 (I): CA 58.394 58.394 57.316 1.078 RESID 33 (I): CB 38.799 38.799 36.756 2.043 RESID 33 (I): H 8.275 8.275 8.390 -0.115 RESID 34 (P): HA 4.303 4.303 4.520 -0.217 RESID 34 (P): C 177.261 177.261 177.519 -0.258 RESID 34 (P): CA 63.672 63.672 62.817 0.855 RESID 34 (P): CB 32.177 32.177 32.233 -0.056 RESID 35 (G): N 109.540 109.540 112.251 -2.711 RESID 35 (G): C 173.906 173.906 174.684 -0.778 RESID 35 (G): CA 45.270 45.270 44.909 0.361 RESID 35 (G): H 8.376 8.376 8.577 -0.201 RESID 36 (M): N 120.834 120.834 121.373 -0.539 RESID 36 (M): HA 4.780 4.780 4.832 -0.052 RESID 36 (M): C 174.235 174.235 173.831 0.404 RESID 36 (M): CA 53.258 53.258 51.835 1.423 RESID 36 (M): CB 32.734 32.734 33.032 -0.298 RESID 36 (M): H 7.986 7.986 8.040 -0.054 RESID 37 (P): HA 4.462 4.462 4.646 -0.184 RESID 37 (P): C 176.736 176.736 176.249 0.487 RESID 37 (P): CA 63.258 63.258 62.374 0.884 RESID 37 (P): CB 32.200 32.200 32.053 0.147 RESID 38 (T): N 115.642 115.642 114.557 1.085 RESID 38 (T): HA 4.226 4.226 4.542 -0.316 RESID 38 (T): C 174.164 174.164 174.191 -0.027 RESID 38 (T): CA 62.462 62.462 61.254 1.208 RESID 38 (T): CB 69.874 69.874 70.203 -0.329 RESID 38 (T): H 8.189 8.189 8.231 -0.042 RESID 39 (V): N 123.700 123.700 126.990 -3.290 RESID 39 (V): HA 4.079 4.079 4.312 -0.233 RESID 39 (V): C 175.177 175.177 175.296 -0.119 RESID 39 (V): CA 61.991 61.991 61.447 0.544 RESID 39 (V): CB 32.898 32.898 32.133 0.765 RESID 39 (V): H 8.036 8.036 8.674 -0.638 RESID 40 (I): N 127.780 127.780 128.647 -0.867 RESID 40 (I): HA 4.177 4.177 3.974 0.203 RESID 40 (I): C 173.894 173.894 174.623 -0.729 RESID 40 (I): CA 57.911 57.911 59.725 -1.814 RESID 40 (I): CB 38.633 38.633 37.780 0.853 RESID 40 (I): H 8.236 8.236 8.356 -0.120 RESID 41 (P): HA 4.491 4.491 4.630 -0.139 RESID 41 (P): CA 61.624 61.624 61.121 0.503 RESID 41 (P): CB 31.102 31.102 31.045 0.057 RESID 42 (P): HA 4.255 4.255 4.404 -0.149 RESID 42 (P): C 177.721 177.721 178.217 -0.496 RESID 42 (P): CA 62.800 62.800 63.191 -0.391 RESID 42 (P): CB 32.355 32.355 31.864 0.491 RESID 43 (G): N 107.305 107.305 109.232 -1.927 RESID 43 (G): C 174.642 174.642 173.998 0.644 RESID 43 (G): CA 45.718 45.718 44.766 0.952 RESID 43 (G): H 8.321 8.321 8.565 -0.244 RESID 44 (L): N 120.897 120.897 121.493 -0.596 RESID 44 (L): HA 4.529 4.529 4.525 0.004 RESID 44 (L): C 178.580 178.580 176.532 2.048 RESID 44 (L): CA 54.550 54.550 54.267 0.283 RESID 44 (L): CB 42.579 42.579 43.043 -0.464 RESID 44 (L): H 8.043 8.043 7.617 0.426 RESID 45 (T): N 113.195 113.195 111.337 1.858 RESID 45 (T): HA 4.386 4.386 4.592 -0.206 RESID 45 (T): C 175.377 175.377 175.588 -0.211 RESID 45 (T): CA 61.188 61.188 60.273 0.915 RESID 45 (T): CB 71.043 71.043 71.051 -0.008 RESID 45 (T): H 8.427 8.427 8.109 0.318 RESID 46 (R): N 121.322 121.322 121.982 -0.660 RESID 46 (R): HA 4.037 4.037 4.009 0.028 RESID 46 (R): C 179.309 179.309 178.034 1.275 RESID 46 (R): CA 59.384 59.384 59.167 0.217 RESID 46 (R): CB 29.816 29.816 29.285 0.531 RESID 46 (R): H 8.832 8.832 8.939 -0.107 RESID 47 (E): N 119.109 119.109 119.392 -0.283 RESID 47 (E): HA 4.009 4.009 4.133 -0.124 RESID 47 (E): C 178.931 178.931 178.950 -0.019 RESID 47 (E): CA 60.276 60.276 59.615 0.661 RESID 47 (E): CB 29.291 29.291 28.704 0.587 RESID 47 (E): H 8.754 8.754 8.552 0.202 RESID 48 (Q): N 119.556 119.556 119.822 -0.266 RESID 48 (Q): HA 4.066 4.066 4.040 0.026 RESID 48 (Q): C 179.286 179.286 178.174 1.112 RESID 48 (Q): CA 58.215 58.215 58.572 -0.357 RESID 48 (Q): CB 29.667 29.667 28.327 1.340 RESID 48 (Q): H 7.711 7.711 7.928 -0.217 RESID 49 (E): N 122.227 122.227 120.754 1.473 RESID 49 (E): HA 3.873 3.873 3.966 -0.093 RESID 49 (E): C 177.879 177.879 178.993 -1.114 RESID 49 (E): CA 59.958 59.958 59.992 -0.034 RESID 49 (E): CB 29.778 29.778 29.460 0.318 RESID 49 (E): H 8.730 8.730 8.686 0.044 RESID 50 (R): N 119.109 119.109 118.744 0.365 RESID 50 (R): HA 4.069 4.069 4.048 0.021 RESID 50 (R): C 177.567 177.567 178.536 -0.969 RESID 50 (R): CA 58.226 58.226 58.305 -0.079 RESID 50 (R): CB 29.096 29.096 29.390 -0.294 RESID 50 (R): H 7.906 7.906 7.630 0.276 RESID 51 (A): N 119.411 119.411 122.818 -3.407 RESID 51 (A): HA 3.804 3.804 3.868 -0.064 RESID 51 (A): C 178.740 178.740 179.187 -0.447 RESID 51 (A): CA 55.235 55.235 55.017 0.218 RESID 51 (A): CB 18.259 18.259 18.273 -0.014 RESID 51 (A): H 7.956 7.956 8.019 -0.063 RESID 52 (Y): N 119.160 119.160 120.126 -0.966 RESID 52 (Y): HA 4.058 4.058 4.194 -0.136 RESID 52 (Y): C 177.367 177.367 177.613 -0.246 RESID 52 (Y): CA 61.605 61.605 60.873 0.732 RESID 52 (Y): CB 38.709 38.709 38.381 0.328 RESID 52 (Y): H 7.854 7.854 8.092 -0.238 RESID 53 (I): N 119.173 119.173 119.166 0.007 RESID 53 (I): HA 3.602 3.602 3.092 0.510 RESID 53 (I): C 178.711 178.711 177.716 0.995 RESID 53 (I): CA 64.188 64.188 65.223 -1.035 RESID 53 (I): CB 38.314 38.314 37.951 0.363 RESID 53 (I): H 7.809 7.809 8.075 -0.266 RESID 54 (V): N 121.549 121.549 117.820 3.729 RESID 54 (V): HA 3.474 3.474 3.861 -0.387 RESID 54 (V): C 177.992 177.992 177.618 0.374 RESID 54 (V): CA 66.995 66.995 65.286 1.709 RESID 54 (V): CB 31.231 31.231 31.096 0.135 RESID 54 (V): H 8.572 8.572 8.472 0.100 RESID 55 (Q): N 119.997 119.997 120.258 -0.261 RESID 55 (Q): HA 3.701 3.701 3.883 -0.182 RESID 55 (Q): C 178.604 178.604 178.298 0.306 RESID 55 (Q): CA 60.195 60.195 59.099 1.096 RESID 55 (Q): CB 28.142 28.142 28.641 -0.499 RESID 55 (Q): H 8.183 8.183 7.971 0.211 RESID 56 (L): N 119.605 119.605 119.315 0.290 RESID 56 (L): HA 3.946 3.946 3.876 0.070 RESID 56 (L): C 180.439 180.439 179.117 1.322 RESID 56 (L): CA 58.235 58.235 57.669 0.566 RESID 56 (L): CB 41.849 41.849 41.510 0.339 RESID 56 (L): H 7.586 7.586 7.451 0.135 RESID 57 (Q): N 120.332 120.332 118.576 1.756 RESID 57 (Q): HA 4.109 4.109 3.951 0.158 RESID 57 (Q): C 179.166 179.166 179.013 0.153 RESID 57 (Q): CA 59.390 59.390 58.953 0.437 RESID 57 (Q): CB 29.490 29.490 28.659 0.831 RESID 57 (Q): H 8.046 8.046 7.721 0.325 RESID 58 (I): N 120.945 120.945 120.777 0.168 RESID 58 (I): HA 3.405 3.405 3.537 -0.132 RESID 58 (I): C 179.368 179.368 177.841 1.527 RESID 58 (I): CA 67.066 67.066 66.029 1.036 RESID 58 (I): CB 38.256 38.256 37.792 0.464 RESID 58 (I): H 8.778 8.778 8.659 0.119 RESID 59 (E): N 122.689 122.689 119.896 2.793 RESID 59 (E): HA 4.047 4.047 3.909 0.138 RESID 59 (E): C 178.901 178.901 178.528 0.373 RESID 59 (E): CA 59.864 59.864 59.525 0.339 RESID 59 (E): CB 29.536 29.536 28.976 0.560 RESID 59 (E): H 8.305 8.305 8.476 -0.171 RESID 60 (D): N 121.505 121.505 121.157 0.348 RESID 60 (D): HA 4.437 4.437 4.452 -0.015 RESID 60 (D): C 178.312 178.312 178.955 -0.643 RESID 60 (D): CA 58.115 58.115 57.104 1.011 RESID 60 (D): CB 42.248 42.248 40.715 1.533 RESID 60 (D): H 8.142 8.142 8.210 -0.068 RESID 61 (L): N 118.666 118.666 120.951 -2.285 RESID 61 (L): HA 3.925 3.925 3.910 0.015 RESID 61 (L): C 178.866 178.866 178.854 0.012 RESID 61 (L): CA 58.302 58.302 58.303 -0.001 RESID 61 (L): CB 42.610 42.610 41.954 0.656 RESID 61 (L): H 8.425 8.425 8.607 -0.182 RESID 62 (T): N 115.786 115.786 114.969 0.817 RESID 62 (T): HA 3.771 3.771 3.919 -0.148 RESID 62 (T): C 175.988 175.988 176.250 -0.262 RESID 62 (T): CA 67.649 67.649 67.017 0.632 RESID 62 (T): CB 68.848 68.848 68.513 0.335 RESID 62 (T): H 8.340 8.340 8.263 0.077 RESID 63 (R): N 122.111 122.111 121.798 0.313 RESID 63 (R): HA 3.989 3.989 3.953 0.036 RESID 63 (R): C 179.715 179.715 177.682 2.033 RESID 63 (R): CA 60.086 60.086 59.803 0.283 RESID 63 (R): CB 29.811 29.811 30.180 -0.369 RESID 63 (R): H 8.024 8.024 8.410 -0.386 RESID 64 (K): N 120.824 120.824 119.951 0.873 RESID 64 (K): HA 3.854 3.854 4.068 -0.214 RESID 64 (K): C 178.707 178.707 179.185 -0.478 RESID 64 (K): CA 60.555 60.555 59.555 1.000 RESID 64 (K): CB 33.178 33.178 32.283 0.895 RESID 64 (K): H 8.130 8.130 7.595 0.535 RESID 65 (L): N 118.497 118.497 115.357 3.140 RESID 65 (L): HA 3.969 3.969 4.120 -0.151 RESID 65 (L): C 179.023 179.023 178.323 0.700 RESID 65 (L): CA 57.281 57.281 57.378 -0.097 RESID 65 (L): CB 42.390 42.390 41.477 0.913 RESID 65 (L): H 8.108 8.108 7.688 0.420 RESID 66 (R): N 119.000 119.000 117.999 1.001 RESID 66 (R): HA 4.214 4.214 4.155 0.059 RESID 66 (R): C 178.064 178.064 178.279 -0.215 RESID 66 (R): CA 58.224 58.224 58.450 -0.226 RESID 66 (R): CB 30.623 30.623 30.618 0.005 RESID 66 (R): H 8.102 8.102 8.180 -0.078 RESID 67 (T): N 109.849 109.849 109.593 0.256 RESID 67 (T): HA 4.313 4.313 4.437 -0.124 RESID 67 (T): C 175.834 175.834 175.291 0.543 RESID 67 (T): CA 62.681 62.681 61.732 0.949 RESID 67 (T): CB 70.768 70.768 70.026 0.742 RESID 67 (T): H 7.956 7.956 8.105 -0.149 RESID 68 (G): N 110.673 110.673 110.913 -0.240 RESID 68 (G): C 173.968 173.968 173.545 0.423 RESID 68 (G): CA 46.030 46.030 45.015 1.015 RESID 68 (G): H 8.016 8.016 7.991 0.025 RESID 69 (D): N 121.490 121.490 120.866 0.624 RESID 69 (D): HA 4.655 4.655 4.790 -0.135 RESID 69 (D): C 175.983 175.983 176.103 -0.120 RESID 69 (D): CA 53.855 53.855 53.799 0.056 RESID 69 (D): CB 40.646 40.646 40.576 0.070 RESID 69 (D): H 8.048 8.048 7.859 0.189 RESID 70 (L): N 120.838 120.838 124.727 -3.889 RESID 70 (L): HA 4.139 4.139 4.600 -0.461 RESID 70 (L): C 177.530 177.530 177.772 -0.242 RESID 70 (L): CA 55.280 55.280 54.266 1.014 RESID 70 (L): CB 42.136 42.136 43.076 -0.940 RESID 70 (L): H 7.988 7.988 7.715 0.273 RESID 71 (G): N 108.059 108.059 106.722 1.337 RESID 71 (G): C 173.936 173.936 174.616 -0.680 RESID 71 (G): CA 45.558 45.558 45.731 -0.173 RESID 71 (G): H 8.341 8.341 8.392 -0.051 RESID 72 (I): N 121.037 121.037 120.776 0.261 RESID 72 (I): HA 4.394 4.394 4.370 0.024 RESID 72 (I): C 174.227 174.227 174.325 -0.098 RESID 72 (I): CA 58.539 58.539 58.228 0.311 RESID 72 (I): CB 38.810 38.810 38.071 0.739 RESID 72 (I): H 7.793 7.793 7.718 0.075 RESID 73 (P): HA 4.622 4.622 4.774 -0.152 RESID 73 (P): CA 61.640 61.640 61.713 -0.073 RESID 73 (P): CB 31.104 31.104 31.169 -0.065 RESID 74 (P): HA 4.372 4.372 4.443 -0.071 RESID 74 (P): C 176.423 176.423 176.197 0.226 RESID 74 (P): CA 63.041 63.041 62.500 0.541 RESID 74 (P): CB 32.030 32.030 32.331 -0.301 RESID 75 (N): N 119.550 119.550 119.211 0.339 RESID 75 (N): HA 4.929 4.929 4.707 0.222 RESID 75 (N): C 174.066 174.066 175.543 -1.477 RESID 75 (N): CA 51.151 51.151 51.562 -0.411 RESID 75 (N): CB 38.924 38.924 37.352 1.573 RESID 75 (N): H 8.422 8.422 8.409 0.013 RESID 76 (P): HA 4.293 4.293 4.300 -0.007 RESID 76 (P): C 177.322 177.322 178.071 -0.749 RESID 76 (P): CA 64.384 64.384 64.805 -0.421 RESID 76 (P): CB 32.236 32.236 31.970 0.266 RESID 77 (E): N 118.523 118.523 117.434 1.089 RESID 77 (E): HA 4.176 4.176 4.121 0.055 RESID 77 (E): C 176.403 176.403 178.260 -1.857 RESID 77 (E): CA 56.977 56.977 58.660 -1.683 RESID 77 (E): CB 29.860 29.860 28.312 1.548 RESID 77 (E): H 8.426 8.426 8.780 -0.354 RESID 78 (D): N 120.581 120.581 119.099 1.482 RESID 78 (D): HA 4.543 4.543 4.417 0.126 RESID 78 (D): C 176.085 176.085 176.804 -0.719 RESID 78 (D): CA 54.544 54.544 56.189 -1.645 RESID 78 (D): CB 41.239 41.239 41.041 0.198 RESID 78 (D): H 7.941 7.941 7.725 0.216 RESID 79 (R): N 121.043 121.043 117.691 3.352 RESID 79 (R): HA 4.325 4.325 4.192 0.133 RESID 79 (R): C 176.123 176.123 177.169 -1.046 RESID 79 (R): CA 55.927 55.927 56.046 -0.119 RESID 79 (R): CB 30.650 30.650 28.992 1.658 RESID 79 (R): H 8.066 8.066 7.463 0.603 RESID 80 (S): N 118.338 118.338 119.237 -0.899 RESID 80 (S): HA 4.672 4.672 4.555 0.117 RESID 80 (S): C 172.577 172.577 172.987 -0.410 RESID 80 (S): CA 56.564 56.564 58.056 -1.492 RESID 80 (S): CB 63.415 63.415 63.039 0.376 RESID 80 (S): H 8.281 8.281 7.698 0.583 RESID 81 (P): HA 4.420 4.420 4.395 0.025 RESID 81 (P): C 176.727 176.727 175.890 0.837 RESID 81 (P): CA 63.263 63.263 63.986 -0.723 RESID 81 (P): CB 32.052 32.052 32.101 -0.049 RESID 82 (S): N 117.341 117.341 119.339 -1.998 RESID 82 (S): HA 4.693 4.693 4.974 -0.281 RESID 82 (S): C 172.803 172.803 172.523 0.280 RESID 82 (S): CA 56.288 56.288 56.405 -0.117 RESID 82 (S): CB 63.500 63.500 63.314 0.186 RESID 82 (S): H 8.280 8.280 8.147 0.133 RESID 83 (P): HA 4.311 4.311 4.539 -0.228 RESID 83 (P): C 176.273 176.273 176.107 0.166 RESID 83 (P): CA 63.115 63.115 62.746 0.369 RESID 83 (P): CB 32.099 32.099 32.252 -0.153 RESID 84 (E): N 122.213 122.213 121.492 0.721 RESID 84 (E): HA 4.493 4.493 4.483 0.010 RESID 84 (E): C 174.546 174.546 175.076 -0.530 RESID 84 (E): CA 54.529 54.529 54.653 -0.124 RESID 84 (E): CB 29.938 29.938 29.502 0.436 RESID 84 (E): H 8.230 8.230 8.351 -0.121 RESID 85 (P): HA 4.415 4.415 4.220 0.195 RESID 85 (P): C 176.024 176.024 175.977 0.047 RESID 85 (P): CA 63.242 63.242 63.670 -0.428 RESID 85 (P): CB 32.189 32.189 32.040 0.149 RESID 86 (I): N 120.281 120.281 121.534 -1.253 RESID 86 (I): HA 4.062 4.062 4.254 -0.192 RESID 86 (I): C 175.419 175.419 175.074 0.345 RESID 86 (I): CA 61.029 61.029 61.163 -0.134 RESID 86 (I): CB 39.258 39.258 39.614 -0.356 RESID 86 (I): H 7.980 7.980 8.066 -0.086 RESID 87 (Y): N 123.089 123.089 123.631 -0.542 RESID 87 (Y): HA 4.817 4.817 4.710 0.107 RESID 87 (Y): C 175.920 175.920 175.819 0.101 RESID 87 (Y): CA 57.197 57.197 57.330 -0.133 RESID 87 (Y): CB 40.178 40.178 40.043 0.135 RESID 87 (Y): H 8.194 8.194 8.499 -0.305 RESID 88 (N): N 120.117 120.117 119.905 0.212 RESID 88 (N): HA 4.745 4.745 4.889 -0.144 RESID 88 (N): C 176.275 176.275 176.797 -0.522 RESID 88 (N): CA 52.286 52.286 52.757 -0.471 RESID 88 (N): CB 39.082 39.082 39.329 -0.247 RESID 88 (N): H 8.386 8.386 8.950 -0.564 RESID 89 (S): N 115.826 115.826 115.507 0.319 RESID 89 (S): HA 4.248 4.248 4.283 -0.035 RESID 89 (S): C 175.066 175.066 174.766 0.300 RESID 89 (S): CA 60.012 60.012 60.930 -0.918 RESID 89 (S): CB 63.400 63.400 63.094 0.306 RESID 89 (S): H 8.371 8.371 8.867 -0.496 RESID 90 (E): N 121.062 121.062 119.368 1.694 RESID 90 (E): HA 4.278 4.278 4.316 -0.038 RESID 90 (E): C 176.936 176.936 177.163 -0.227 RESID 90 (E): CA 56.781 56.781 56.196 0.585 RESID 90 (E): CB 30.063 30.063 29.046 1.017 RESID 90 (E): H 8.018 8.018 8.097 -0.079 RESID 91 (G): N 108.499 108.499 108.897 -0.398 RESID 91 (G): C 174.115 174.115 173.594 0.521 RESID 91 (G): CA 45.744 45.744 44.976 0.768 RESID 91 (G): H 8.199 8.199 7.837 0.362 RESID 92 (K): N 120.638 120.638 120.984 -0.346 RESID 92 (K): HA 4.309 4.309 4.394 -0.085 RESID 92 (K): C 176.453 176.453 175.201 1.252 RESID 92 (K): CA 55.856 55.856 55.518 0.338 RESID 92 (K): CB 33.109 33.109 33.391 -0.282 RESID 92 (K): H 7.956 7.956 7.885 0.071 RESID 93 (R): N 122.999 122.999 125.982 -2.983 RESID 93 (R): HA 4.191 4.191 4.308 -0.117 RESID 93 (R): C 176.325 176.325 175.031 1.294 RESID 93 (R): CA 56.382 56.382 55.031 1.351 RESID 93 (R): CB 30.656 30.656 31.573 -0.917 RESID 93 (R): H 8.403 8.403 8.570 -0.167 RESID 94 (L): N 124.100 124.100 120.778 3.322 RESID 94 (L): HA 4.263 4.263 4.627 -0.364 RESID 94 (L): C 176.993 176.993 174.796 2.197 RESID 94 (L): CA 55.034 55.034 52.905 2.129 RESID 94 (L): CB 42.941 42.941 44.425 -1.484 RESID 94 (L): H 8.283 8.283 8.121 0.162 RESID 95 (N): N 119.593 119.593 117.600 1.993 RESID 95 (N): HA 4.747 4.747 4.882 -0.135 RESID 95 (N): C 175.598 175.598 174.536 1.062 RESID 95 (N): CA 52.680 52.680 53.754 -1.074 RESID 95 (N): CB 38.723 38.723 39.309 -0.586 RESID 95 (N): H 8.460 8.460 8.192 0.268 RESID 96 (T): N 114.100 114.100 116.241 -2.141 RESID 96 (T): HA 4.226 4.226 4.417 -0.191 RESID 96 (T): C 175.186 175.186 176.227 -1.041 RESID 96 (T): CA 62.203 62.203 64.971 -2.768 RESID 96 (T): CB 69.880 69.880 69.885 -0.005 RESID 96 (T): H 8.031 8.031 8.507 -0.476 RESID 97 (R): N 122.587 122.587 119.957 2.630 RESID 97 (R): HA 4.113 4.113 4.378 -0.265 RESID 97 (R): C 177.938 177.938 177.860 0.078 RESID 97 (R): CA 58.412 58.412 59.557 -1.145 RESID 97 (R): CB 30.297 30.297 29.565 0.732 RESID 97 (R): H 8.502 8.502 8.397 0.105 RESID 98 (E): N 121.548 121.548 121.128 0.420 RESID 98 (E): HA 4.017 4.017 4.162 -0.145 RESID 98 (E): C 177.113 177.113 178.763 -1.650 RESID 98 (E): CA 58.680 58.680 59.607 -0.927 RESID 98 (E): CB 29.666 29.666 28.782 0.884 RESID 98 (E): H 8.517 8.517 8.796 -0.279 RESID 99 (F): N 121.388 121.388 119.509 1.879 RESID 99 (F): HA 4.322 4.322 4.321 0.001 RESID 99 (F): C 177.070 177.070 177.373 -0.303 RESID 99 (F): CA 60.075 60.075 60.816 -0.741 RESID 99 (F): CB 39.486 39.486 39.133 0.353 RESID 99 (F): H 8.176 8.176 8.117 0.059 RESID 100 (R): N 120.211 120.211 119.774 0.437 RESID 100 (R): C 178.159 178.159 178.667 -0.508 RESID 100 (R): CA 58.533 58.533 59.986 -1.453 RESID 100 (R): CB 30.588 30.588 30.175 0.413 RESID 100 (R): H 8.377 8.377 8.081 0.296 RESID 101 (T): N 115.416 115.416 116.196 -0.780 RESID 101 (T): HA 4.022 4.022 4.045 -0.023 RESID 101 (T): C 175.301 175.301 176.848 -1.547 RESID 101 (T): CA 65.141 65.141 66.366 -1.225 RESID 101 (T): CB 69.305 69.305 68.388 0.917 RESID 101 (T): H 7.992 7.992 7.958 0.034 RESID 102 (R): N 122.212 122.212 120.907 1.305 RESID 102 (R): HA 4.307 4.307 3.860 0.447 RESID 102 (R): C 177.644 177.644 178.471 -0.827 RESID 102 (R): CA 60.611 60.611 59.900 0.711 RESID 102 (R): CB 29.808 29.808 29.933 -0.126 RESID 102 (R): H 8.369 8.369 8.420 -0.051 RESID 103 (K): N 117.591 117.591 119.803 -2.212 RESID 103 (K): HA 3.960 3.960 4.016 -0.056 RESID 103 (K): C 178.913 178.913 178.677 0.236 RESID 103 (K): CA 59.050 59.050 58.248 0.802 RESID 103 (K): CB 32.141 32.141 31.511 0.630 RESID 103 (K): H 7.941 7.941 8.277 -0.336 RESID 104 (K): N 119.769 119.769 119.825 -0.056 RESID 104 (K): HA 4.146 4.146 4.060 0.086 RESID 104 (K): C 179.377 179.377 178.847 0.530 RESID 104 (K): CA 58.979 58.979 58.682 0.297 RESID 104 (K): CB 32.191 32.191 31.777 0.414 RESID 104 (K): H 7.615 7.615 7.569 0.046 RESID 105 (L): N 120.500 120.500 118.982 1.518 RESID 105 (L): HA 4.117 4.117 3.942 0.175 RESID 105 (L): C 179.481 179.481 178.966 0.515 RESID 105 (L): CA 58.261 58.261 58.130 0.131 RESID 105 (L): CB 42.004 42.004 41.593 0.411 RESID 105 (L): H 8.057 8.057 7.919 0.138 RESID 106 (E): N 118.803 118.803 118.945 -0.142 RESID 106 (E): HA 3.989 3.989 3.971 0.018 RESID 106 (E): C 180.577 180.577 179.202 1.375 RESID 106 (E): CA 59.810 59.810 59.772 0.038 RESID 106 (E): CB 30.009 30.009 29.227 0.782 RESID 106 (E): H 8.652 8.652 8.029 0.623 RESID 107 (E): N 122.396 122.396 119.018 3.378 RESID 107 (E): HA 4.106 4.106 4.256 -0.150 RESID 107 (E): C 178.457 178.457 179.166 -0.709 RESID 107 (E): CA 59.826 59.826 59.179 0.647 RESID 107 (E): CB 29.562 29.562 29.314 0.247 RESID 107 (E): H 8.281 8.281 8.272 0.009 RESID 108 (E): N 120.976 120.976 119.689 1.287 RESID 108 (E): HA 4.092 4.092 4.055 0.037 RESID 108 (E): C 179.343 179.343 179.025 0.318 RESID 108 (E): CA 59.696 59.696 59.169 0.527 RESID 108 (E): CB 29.570 29.570 29.257 0.313 RESID 108 (E): H 8.321 8.321 8.064 0.257 RESID 109 (R): N 118.559 118.559 119.937 -1.378 RESID 109 (R): HA 3.792 3.792 3.939 -0.147 RESID 109 (R): C 177.178 177.178 178.316 -1.138 RESID 109 (R): CA 60.483 60.483 59.718 0.765 RESID 109 (R): CB 30.149 30.149 30.291 -0.142 RESID 109 (R): H 8.594 8.594 8.260 0.334 RESID 110 (H): N 119.632 119.632 118.479 1.153 RESID 110 (H): HA 4.341 4.341 4.297 0.044 RESID 110 (H): C 177.578 177.578 177.198 0.380 RESID 110 (H): CA 60.617 60.617 59.267 1.350 RESID 110 (H): CB 30.509 30.509 30.107 0.402 RESID 110 (H): H 8.465 8.465 8.661 -0.196 RESID 111 (N): N 119.587 119.587 118.449 1.138 RESID 111 (N): HA 4.278 4.278 4.297 -0.019 RESID 111 (N): C 178.630 178.630 177.858 0.772 RESID 111 (N): CA 56.281 56.281 56.421 -0.140 RESID 111 (N): CB 37.695 37.695 38.328 -0.633 RESID 111 (N): H 8.323 8.323 8.217 0.106 RESID 112 (L): N 122.320 122.320 120.367 1.953 RESID 112 (L): HA 4.116 4.116 4.010 0.106 RESID 112 (L): C 178.539 178.539 178.758 -0.219 RESID 112 (L): CA 57.979 57.979 57.742 0.236 RESID 112 (L): CB 42.594 42.594 41.748 0.846 RESID 112 (L): H 7.966 7.966 7.599 0.367 RESID 113 (I): N 121.495 121.495 120.850 0.645 RESID 113 (I): HA 3.236 3.236 3.743 -0.507 RESID 113 (I): C 176.959 176.959 178.524 -1.565 RESID 113 (I): CA 66.054 66.054 64.675 1.379 RESID 113 (I): CB 37.603 37.603 36.170 1.433 RESID 113 (I): H 8.472 8.472 8.672 -0.200 RESID 114 (T): N 115.066 115.066 115.591 -0.525 RESID 114 (T): HA 3.718 3.718 4.024 -0.306 RESID 114 (T): C 176.559 176.559 176.802 -0.243 RESID 114 (T): CA 66.700 66.700 67.278 -0.579 RESID 114 (T): CB 68.759 68.759 68.108 0.651 RESID 114 (T): H 8.075 8.075 8.435 -0.360 RESID 115 (E): N 123.259 123.259 122.262 0.997 RESID 115 (E): HA 3.932 3.932 4.058 -0.126 RESID 115 (E): C 178.191 178.191 178.581 -0.390 RESID 115 (E): CA 59.340 59.340 59.259 0.081 RESID 115 (E): CB 29.399 29.399 29.431 -0.032 RESID 115 (E): H 7.368 7.368 7.515 -0.147 RESID 116 (M): N 119.844 119.844 119.944 -0.100 RESID 116 (M): HA 4.014 4.014 3.962 0.052 RESID 116 (M): C 177.888 177.888 178.157 -0.269 RESID 116 (M): CA 57.183 57.183 59.235 -2.052 RESID 116 (M): CB 32.126 32.126 32.469 -0.343 RESID 116 (M): H 8.373 8.373 8.537 -0.164 RESID 117 (V): N 117.572 117.572 119.902 -2.330 RESID 117 (V): HA 3.896 3.896 4.212 -0.316 RESID 117 (V): C 177.567 177.567 178.205 -0.638 RESID 117 (V): CA 64.870 64.870 66.153 -1.283 RESID 117 (V): CB 32.002 32.002 30.992 1.010 RESID 117 (V): H 8.279 8.279 8.671 -0.392 RESID 118 (A): N 120.560 120.560 121.932 -1.372 RESID 118 (A): HA 4.136 4.136 4.151 -0.015 RESID 118 (A): C 179.595 179.595 179.573 0.022 RESID 118 (A): CA 54.103 54.103 54.881 -0.778 RESID 118 (A): CB 18.250 18.250 18.672 -0.422 RESID 118 (A): H 7.074 7.074 7.532 -0.458 RESID 119 (L): N 117.987 117.987 116.919 1.068 RESID 119 (L): HA 4.140 4.140 4.135 0.005 RESID 119 (L): C 177.863 177.863 177.025 0.838 RESID 119 (L): CA 56.672 56.672 56.648 0.024 RESID 119 (L): CB 43.234 43.234 42.755 0.479 RESID 119 (L): H 7.525 7.525 7.899 -0.374 RESID 120 (N): N 115.338 115.338 115.778 -0.440 RESID 120 (N): HA 5.018 5.018 5.141 -0.123 RESID 120 (N): C 172.510 172.510 173.871 -1.361 RESID 120 (N): CA 50.101 50.101 50.262 -0.161 RESID 120 (N): CB 39.305 39.305 40.692 -1.387 RESID 120 (N): H 8.467 8.467 8.060 0.407 RESID 121 (P): HA 4.656 4.656 4.583 0.073 RESID 121 (P): C 177.020 177.020 176.908 0.112 RESID 121 (P): CA 64.298 64.298 64.596 -0.298 RESID 121 (P): CB 32.299 32.299 32.356 -0.057 RESID 122 (D): N 115.744 115.744 117.625 -1.881 RESID 122 (D): HA 4.669 4.669 4.666 0.003 RESID 122 (D): C 176.004 176.004 176.127 -0.123 RESID 122 (D): CA 54.366 54.366 53.697 0.669 RESID 122 (D): CB 41.324 41.324 41.594 -0.270 RESID 122 (D): H 7.600 7.600 8.001 -0.401 RESID 123 (F): N 122.722 122.722 121.674 1.048 RESID 123 (F): HA 4.135 4.135 4.414 -0.279 RESID 123 (F): C 173.954 173.954 174.087 -0.133 RESID 123 (F): CA 58.993 58.993 58.763 0.230 RESID 123 (F): CB 39.596 39.596 39.681 -0.085 RESID 123 (F): H 7.940 7.940 7.442 0.498 RESID 124 (K): N 129.400 129.400 128.597 0.803 RESID 124 (K): HA 4.559 4.559 4.400 0.159 RESID 124 (K): C 172.622 172.622 173.873 -1.251 RESID 124 (K): CA 51.815 51.815 51.989 -0.174 RESID 124 (K): CB 32.581 32.581 31.898 0.683 RESID 124 (K): H 7.602 7.602 8.303 -0.701 RESID 125 (P): HA 4.089 4.089 4.137 -0.048 RESID 125 (P): CA 60.996 60.996 61.234 -0.239 RESID 125 (P): CB 31.067 31.067 30.880 0.187 RESID 126 (P): HA 4.374 4.374 4.337 0.037 RESID 126 (P): C 177.630 177.630 177.596 0.034 RESID 126 (P): CA 62.813 62.813 62.981 -0.168 RESID 126 (P): CB 32.321 32.321 32.216 0.105 RESID 127 (A): N 123.830 123.830 123.763 0.067 RESID 127 (A): HA 4.058 4.058 4.089 -0.031 RESID 127 (A): C 177.641 177.641 178.680 -1.039 RESID 127 (A): CA 54.602 54.602 54.592 0.010 RESID 127 (A): CB 18.849 18.849 18.745 0.104 RESID 127 (A): H 8.630 8.630 8.567 0.063 RESID 128 (D): N 112.924 112.924 114.267 -1.343 RESID 128 (D): HA 4.451 4.451 4.500 -0.049 RESID 128 (D): C 175.724 175.724 176.158 -0.434 RESID 128 (D): CA 53.604 53.604 54.621 -1.017 RESID 128 (D): CB 40.418 40.418 40.486 -0.068 RESID 128 (D): H 8.335 8.335 8.662 -0.327 RESID 129 (Y): N 121.114 121.114 122.612 -1.498 RESID 129 (Y): HA 4.362 4.362 4.293 0.069 RESID 129 (Y): C 174.190 174.190 174.361 -0.171 RESID 129 (Y): CA 58.412 58.412 59.584 -1.173 RESID 129 (Y): CB 39.059 39.059 39.227 -0.168 RESID 129 (Y): H 7.600 7.600 7.399 0.201 RESID 130 (K): N 129.875 129.875 126.400 3.475 RESID 130 (K): HA 4.318 4.318 4.440 -0.122 RESID 130 (K): C 172.314 172.314 173.575 -1.261 RESID 130 (K): CA 52.570 52.570 51.806 0.764 RESID 130 (K): CB 33.663 33.663 33.749 -0.086 RESID 130 (K): H 7.695 7.695 7.586 0.109 RESID 131 (P): HA 4.277 4.277 4.413 -0.136 RESID 131 (P): CA 61.058 61.058 61.629 -0.571 RESID 131 (P): CB 30.852 30.852 31.308 -0.456 RESID 132 (P): HA 4.244 4.244 4.333 -0.089 RESID 132 (P): C 176.459 176.459 175.849 0.610 RESID 132 (P): CA 62.874 62.874 63.148 -0.274 RESID 132 (P): CB 32.047 32.047 32.168 -0.121 RESID 133 (A): N 124.170 124.170 126.012 -1.842 RESID 133 (A): HA 4.250 4.250 4.644 -0.394 RESID 133 (A): C 177.870 177.870 177.456 0.414 RESID 133 (A): CA 52.508 52.508 51.476 1.032 RESID 133 (A): CB 19.303 19.303 21.027 -1.724 RESID 133 (A): H 8.311 8.311 7.811 0.500 RESID 134 (T): N 113.807 113.807 115.373 -1.566 RESID 134 (T): HA 4.228 4.228 4.238 -0.010 RESID 134 (T): C 174.282 174.282 175.566 -1.284 RESID 134 (T): CA 62.127 62.127 62.981 -0.854 RESID 134 (T): CB 69.870 69.870 68.927 0.943 RESID 134 (T): H 8.019 8.019 8.375 -0.356 RESID 135 (R): N 124.165 124.165 121.250 2.915 RESID 135 (R): HA 4.349 4.349 4.231 0.118 RESID 135 (R): C 176.217 176.217 175.998 0.219 RESID 135 (R): CA 55.993 55.993 57.409 -1.416 RESID 135 (R): CB 30.992 30.992 30.457 0.535 RESID 135 (R): H 8.300 8.300 7.865 0.435 RESID 136 (V): N 122.157 122.157 116.635 5.522 RESID 136 (V): HA 4.070 4.070 4.307 -0.237 RESID 136 (V): C 176.180 176.180 174.504 1.676 RESID 136 (V): CA 61.937 61.937 62.484 -0.547 RESID 136 (V): CB 32.747 32.747 32.802 -0.055 RESID 136 (V): H 8.233 8.233 7.524 0.709 RESID 137 (S): N 118.837 118.837 118.611 0.226 RESID 137 (S): HA 4.416 4.416 4.700 -0.284 RESID 137 (S): C 174.258 174.258 174.233 0.025 RESID 137 (S): CA 58.341 58.341 58.223 0.118 RESID 137 (S): CB 63.900 63.900 64.302 -0.402 RESID 137 (S): H 8.264 8.264 8.628 -0.364 RESID 138 (D): N 122.871 122.871 119.572 3.299 RESID 138 (D): HA 4.537 4.537 4.516 0.021 RESID 138 (D): C 176.053 176.053 176.388 -0.335 RESID 138 (D): CA 54.489 54.489 55.193 -0.704 RESID 138 (D): CB 41.148 41.148 41.205 -0.057 RESID 138 (D): H 8.249 8.249 8.344 -0.095 RESID 139 (K): N 120.944 120.944 119.137 1.807 RESID 139 (K): HA 4.260 4.260 4.516 -0.256 RESID 139 (K): C 176.343 176.343 175.432 0.911 RESID 139 (K): CA 56.261 56.261 54.589 1.672 RESID 139 (K): CB 33.077 33.077 34.298 -1.221 RESID 139 (K): H 8.084 8.084 7.660 0.424 RESID 140 (V): N 121.670 121.670 121.586 0.084 RESID 140 (V): HA 4.012 4.012 4.210 -0.198 RESID 140 (V): C 175.842 175.842 175.235 0.607 RESID 140 (V): CA 62.442 62.442 62.261 0.181 RESID 140 (V): CB 32.867 32.867 32.357 0.510 RESID 140 (V): H 8.025 8.025 8.327 -0.302 RESID 141 (M): N 124.839 124.839 128.969 -4.130 RESID 141 (M): HA 4.453 4.453 4.768 -0.315 RESID 141 (M): C 175.562 175.562 175.278 0.284 RESID 141 (M): CA 55.349 55.349 54.993 0.356 RESID 141 (M): CB 32.993 32.993 32.360 0.633 RESID 141 (M): H 8.364 8.364 8.627 -0.263 RESID 142 (I): N 124.515 124.515 128.972 -4.457 RESID 142 (I): HA 4.428 4.428 4.558 -0.130 RESID 142 (I): C 174.331 174.331 174.284 0.047 RESID 142 (I): CA 58.404 58.404 58.356 0.048 RESID 142 (I): CB 38.755 38.755 39.191 -0.437 RESID 142 (I): H 8.093 8.093 8.418 -0.325 RESID 143 (P): HA 4.350 4.350 4.419 -0.069 RESID 143 (P): C 176.623 176.623 175.530 1.093 RESID 143 (P): CA 63.415 63.415 62.720 0.695 RESID 143 (P): CB 32.233 32.233 32.191 0.042 RESID 144 (Q): N 121.557 121.557 121.529 0.028 RESID 144 (Q): HA 4.306 4.306 4.594 -0.288 RESID 144 (Q): C 174.751 174.751 174.436 0.315 RESID 144 (Q): CA 55.671 55.671 55.050 0.621 RESID 144 (Q): CB 30.118 30.118 30.772 -0.654 RESID 144 (Q): H 8.392 8.392 8.312 0.080 N HA C CA CB H RESID 27 (M): 3.040 -0.059 0.382 -1.110 -0.391 0.002 RESID 28 (E): 0.180 -0.202 1.152 0.569 1.012 0.047 RESID 29 (Q): -2.016 -0.115 1.996 0.485 -2.155 -0.025 RESID 30 (K): -5.262 -0.709 0.160 0.743 0.302 -0.298 RESID 31 (T): -5.108 -0.083 -0.171 0.277 0.421 -1.139 RESID 32 (V): -3.455 -0.200 0.991 2.107 -1.442 -0.334 RESID 33 (I): 0.924 -0.074 0.068 1.078 2.043 -0.115 RESID 34 (P): ----- -0.217 -0.258 0.855 -0.056 ----- RESID 35 (G): -2.711 ----- -0.778 0.361 ----- -0.201 RESID 36 (M): -0.539 -0.052 0.404 1.423 -0.298 -0.054 RESID 37 (P): ----- -0.184 0.487 0.884 0.147 ----- RESID 38 (T): 1.085 -0.316 -0.027 1.208 -0.329 -0.042 RESID 39 (V): -3.290 -0.233 -0.119 0.544 0.765 -0.638 RESID 40 (I): -0.867 0.203 -0.729 -1.814 0.853 -0.120 RESID 41 (P): ----- -0.139 ----- 0.503 0.057 ----- RESID 42 (P): ----- -0.149 -0.496 -0.391 0.491 ----- RESID 43 (G): -1.927 ----- 0.644 0.952 ----- -0.244 RESID 44 (L): -0.596 0.004 2.048 0.283 -0.464 0.426 RESID 45 (T): 1.858 -0.206 -0.211 0.915 -0.008 0.318 RESID 46 (R): -0.660 0.028 1.275 0.217 0.531 -0.107 RESID 47 (E): -0.283 -0.124 -0.019 0.661 0.587 0.202 RESID 48 (Q): -0.266 0.026 1.112 -0.357 1.340 -0.217 RESID 49 (E): 1.473 -0.093 -1.114 -0.034 0.318 0.044 RESID 50 (R): 0.365 0.021 -0.969 -0.079 -0.294 0.276 RESID 51 (A): -3.407 -0.064 -0.447 0.218 -0.014 -0.063 RESID 52 (Y): -0.966 -0.136 -0.246 0.732 0.328 -0.238 RESID 53 (I): 0.007 0.510 0.995 -1.035 0.363 -0.266 RESID 54 (V): 3.729 -0.387 0.374 1.709 0.135 0.100 RESID 55 (Q): -0.261 -0.182 0.306 1.096 -0.499 0.211 RESID 56 (L): 0.290 0.070 1.322 0.566 0.339 0.135 RESID 57 (Q): 1.756 0.158 0.153 0.437 0.831 0.325 RESID 58 (I): 0.168 -0.132 1.527 1.036 0.464 0.119 RESID 59 (E): 2.793 0.138 0.373 0.339 0.560 -0.171 RESID 60 (D): 0.348 -0.015 -0.643 1.011 1.533 -0.068 RESID 61 (L): -2.285 0.015 0.012 -0.001 0.656 -0.182 RESID 62 (T): 0.817 -0.148 -0.262 0.632 0.335 0.077 RESID 63 (R): 0.313 0.036 2.033 0.283 -0.369 -0.386 RESID 64 (K): 0.873 -0.214 -0.478 1.000 0.895 0.535 RESID 65 (L): 3.140 -0.151 0.700 -0.097 0.913 0.420 RESID 66 (R): 1.001 0.059 -0.215 -0.226 0.005 -0.078 RESID 67 (T): 0.256 -0.124 0.543 0.949 0.742 -0.149 RESID 68 (G): -0.240 ----- 0.423 1.015 ----- 0.025 RESID 69 (D): 0.624 -0.135 -0.120 0.056 0.070 0.189 RESID 70 (L): -3.889 -0.461 -0.242 1.014 -0.940 0.273 RESID 71 (G): 1.337 ----- -0.680 -0.173 ----- -0.051 RESID 72 (I): 0.261 0.024 -0.098 0.311 0.739 0.075 RESID 73 (P): ----- -0.152 ----- -0.073 -0.065 ----- RESID 74 (P): ----- -0.071 0.226 0.541 -0.301 ----- RESID 75 (N): 0.339 0.222 -1.477 -0.411 1.573 0.013 RESID 76 (P): ----- -0.007 -0.749 -0.421 0.266 ----- RESID 77 (E): 1.089 0.055 -1.857 -1.683 1.548 -0.354 RESID 78 (D): 1.482 0.126 -0.719 -1.645 0.198 0.216 RESID 79 (R): 3.352 0.133 -1.046 -0.119 1.658 0.603 RESID 80 (S): -0.899 0.117 -0.410 -1.492 0.376 0.583 RESID 81 (P): ----- 0.025 0.837 -0.723 -0.049 ----- RESID 82 (S): -1.998 -0.281 0.280 -0.117 0.186 0.133 RESID 83 (P): ----- -0.228 0.166 0.369 -0.153 ----- RESID 84 (E): 0.721 0.010 -0.530 -0.124 0.436 -0.121 RESID 85 (P): ----- 0.195 0.047 -0.428 0.149 ----- RESID 86 (I): -1.253 -0.192 0.345 -0.134 -0.356 -0.086 RESID 87 (Y): -0.542 0.107 0.101 -0.133 0.135 -0.305 RESID 88 (N): 0.212 -0.144 -0.522 -0.471 -0.247 -0.564 RESID 89 (S): 0.319 -0.035 0.300 -0.918 0.306 -0.496 RESID 90 (E): 1.694 -0.038 -0.227 0.585 1.017 -0.079 RESID 91 (G): -0.398 ----- 0.521 0.768 ----- 0.362 RESID 92 (K): -0.346 -0.085 1.252 0.338 -0.282 0.071 RESID 93 (R): -2.983 -0.117 1.294 1.351 -0.917 -0.167 RESID 94 (L): 3.322 -0.364 2.197 2.129 -1.484 0.162 RESID 95 (N): 1.993 -0.135 1.062 -1.074 -0.586 0.268 RESID 96 (T): -2.141 -0.191 -1.041 -2.768 -0.005 -0.476 RESID 97 (R): 2.630 -0.265 0.078 -1.145 0.732 0.105 RESID 98 (E): 0.420 -0.145 -1.650 -0.927 0.884 -0.279 RESID 99 (F): 1.879 0.001 -0.303 -0.741 0.353 0.059 RESID 100 (R): 0.437 ----- -0.508 -1.453 0.413 0.296 RESID 101 (T): -0.780 -0.023 -1.547 -1.225 0.917 0.034 RESID 102 (R): 1.305 0.447 -0.827 0.711 -0.126 -0.051 RESID 103 (K): -2.212 -0.056 0.236 0.802 0.630 -0.336 RESID 104 (K): -0.056 0.086 0.530 0.297 0.414 0.046 RESID 105 (L): 1.518 0.175 0.515 0.131 0.411 0.138 RESID 106 (E): -0.142 0.018 1.375 0.038 0.782 0.623 RESID 107 (E): 3.378 -0.150 -0.709 0.647 0.247 0.009 RESID 108 (E): 1.287 0.037 0.318 0.527 0.313 0.257 RESID 109 (R): -1.378 -0.147 -1.138 0.765 -0.142 0.334 RESID 110 (H): 1.153 0.044 0.380 1.350 0.402 -0.196 RESID 111 (N): 1.138 -0.019 0.772 -0.140 -0.633 0.106 RESID 112 (L): 1.953 0.106 -0.219 0.236 0.846 0.367 RESID 113 (I): 0.645 -0.507 -1.565 1.379 1.433 -0.200 RESID 114 (T): -0.525 -0.306 -0.243 -0.579 0.651 -0.360 RESID 115 (E): 0.997 -0.126 -0.390 0.081 -0.032 -0.147 RESID 116 (M): -0.100 0.052 -0.269 -2.052 -0.343 -0.164 RESID 117 (V): -2.330 -0.316 -0.638 -1.283 1.010 -0.392 RESID 118 (A): -1.372 -0.015 0.022 -0.778 -0.422 -0.458 RESID 119 (L): 1.068 0.005 0.838 0.024 0.479 -0.374 RESID 120 (N): -0.440 -0.123 -1.361 -0.161 -1.387 0.407 RESID 121 (P): ----- 0.073 0.112 -0.298 -0.057 ----- RESID 122 (D): -1.881 0.003 -0.123 0.669 -0.270 -0.401 RESID 123 (F): 1.048 -0.279 -0.133 0.230 -0.085 0.498 RESID 124 (K): 0.803 0.159 -1.251 -0.174 0.683 -0.701 RESID 125 (P): ----- -0.048 ----- -0.239 0.187 ----- RESID 126 (P): ----- 0.037 0.034 -0.168 0.105 ----- RESID 127 (A): 0.067 -0.031 -1.039 0.010 0.104 0.063 RESID 128 (D): -1.343 -0.049 -0.434 -1.017 -0.068 -0.327 RESID 129 (Y): -1.498 0.069 -0.171 -1.173 -0.168 0.201 RESID 130 (K): 3.475 -0.122 -1.261 0.764 -0.086 0.109 RESID 131 (P): ----- -0.136 ----- -0.571 -0.456 ----- RESID 132 (P): ----- -0.089 0.610 -0.274 -0.121 ----- RESID 133 (A): -1.842 -0.394 0.414 1.032 -1.724 0.500 RESID 134 (T): -1.566 -0.010 -1.284 -0.854 0.943 -0.356 RESID 135 (R): 2.915 0.118 0.219 -1.416 0.535 0.435 RESID 136 (V): 5.522 -0.237 1.676 -0.547 -0.055 0.709 RESID 137 (S): 0.226 -0.284 0.025 0.118 -0.402 -0.364 RESID 138 (D): 3.299 0.021 -0.335 -0.704 -0.057 -0.095 RESID 139 (K): 1.807 -0.256 0.911 1.672 -1.221 0.424 RESID 140 (V): 0.084 -0.198 0.607 0.181 0.510 -0.302 RESID 141 (M): -4.130 -0.315 0.284 0.356 0.633 -0.263 RESID 142 (I): -4.457 -0.130 0.047 0.048 -0.437 -0.325 RESID 143 (P): ----- -0.069 1.093 0.695 0.042 ----- RESID 144 (Q): 0.028 -0.288 0.315 0.621 -0.654 0.080 DATA CS_STAT_INFO N RMS: 2.011 ppm Count: 103 Average Difference: -0.085 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 123 Average Difference: 0.056 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 115 Average Difference: -0.038 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 119 Average Difference: -0.074 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.719 ppm Count: 114 Average Difference: -0.182 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 103 Average Difference: 0.025 +/- 0.324 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 121.974 2.111 RESID 26 (A): HA 4.292 4.292 4.606 -0.314 RESID 26 (A): C 177.101 177.101 178.229 -1.128 RESID 26 (A): CA 52.921 52.921 52.930 -0.009 RESID 26 (A): CB 19.426 19.426 19.537 -0.111 RESID 26 (A): H 8.498 8.498 8.165 0.333 RESID 27 (M): N 119.630 119.630 121.308 -1.678 RESID 27 (M): HA 4.391 4.391 4.633 -0.242 RESID 27 (M): C 176.296 176.296 175.073 1.223 RESID 27 (M): CA 55.834 55.834 53.828 2.006 RESID 27 (M): CB 32.663 32.663 30.619 2.044 RESID 27 (M): H 8.441 8.441 7.939 0.502 RESID 28 (E): N 122.376 122.376 123.594 -1.218 RESID 28 (E): HA 4.214 4.214 4.552 -0.338 RESID 28 (E): C 176.310 176.310 176.422 -0.112 RESID 28 (E): CA 56.819 56.819 56.057 0.762 RESID 28 (E): CB 30.252 30.252 28.929 1.323 RESID 28 (E): H 8.336 8.336 8.300 0.036 RESID 29 (Q): N 122.010 122.010 123.002 -0.992 RESID 29 (Q): HA 4.291 4.291 4.401 -0.110 RESID 29 (Q): C 175.765 175.765 176.071 -0.306 RESID 29 (Q): CA 55.839 55.839 55.971 -0.132 RESID 29 (Q): CB 29.559 29.559 29.596 -0.037 RESID 29 (Q): H 8.347 8.347 8.549 -0.202 RESID 30 (K): N 123.090 123.090 122.133 0.957 RESID 30 (K): HA 4.336 4.336 4.179 0.157 RESID 30 (K): C 176.474 176.474 175.837 0.637 RESID 30 (K): CA 56.391 56.391 56.287 0.104 RESID 30 (K): CB 32.993 32.993 32.433 0.560 RESID 30 (K): H 8.327 8.327 7.949 0.378 RESID 31 (T): N 116.800 116.800 120.240 -3.440 RESID 31 (T): HA 4.273 4.273 4.272 0.001 RESID 31 (T): C 174.071 174.071 173.903 0.168 RESID 31 (T): CA 62.103 62.103 62.270 -0.167 RESID 31 (T): CB 69.899 69.899 69.575 0.324 RESID 31 (T): H 8.160 8.160 8.379 -0.219 RESID 32 (V): N 124.108 124.108 126.709 -2.601 RESID 32 (V): HA 4.066 4.066 4.245 -0.179 RESID 32 (V): C 175.573 175.573 174.661 0.912 RESID 32 (V): CA 62.344 62.344 61.761 0.583 RESID 32 (V): CB 32.912 32.912 32.512 0.400 RESID 32 (V): H 8.192 8.192 8.568 -0.376 RESID 33 (I): N 127.371 127.371 131.009 -3.638 RESID 33 (I): HA 4.424 4.424 4.523 -0.099 RESID 33 (I): C 174.335 174.335 174.199 0.136 RESID 33 (I): CA 58.394 58.394 57.444 0.950 RESID 33 (I): CB 38.799 38.799 38.574 0.225 RESID 33 (I): H 8.275 8.275 8.318 -0.043 RESID 34 (P): HA 4.303 4.303 4.535 -0.232 RESID 34 (P): C 177.261 177.261 177.951 -0.690 RESID 34 (P): CA 63.672 63.672 63.174 0.498 RESID 34 (P): CB 32.177 32.177 32.199 -0.022 RESID 35 (G): N 109.540 109.540 110.729 -1.189 RESID 35 (G): C 173.906 173.906 174.339 -0.433 RESID 35 (G): CA 45.270 45.270 44.816 0.454 RESID 35 (G): H 8.376 8.376 8.535 -0.159 RESID 36 (M): N 120.834 120.834 121.085 -0.251 RESID 36 (M): HA 4.780 4.780 4.829 -0.049 RESID 36 (M): C 174.235 174.235 174.204 0.031 RESID 36 (M): CA 53.258 53.258 52.083 1.175 RESID 36 (M): CB 32.734 32.734 32.589 0.145 RESID 36 (M): H 7.986 7.986 7.765 0.221 RESID 37 (P): HA 4.462 4.462 4.543 -0.081 RESID 37 (P): C 176.736 176.736 176.172 0.564 RESID 37 (P): CA 63.258 63.258 62.911 0.347 RESID 37 (P): CB 32.200 32.200 31.876 0.324 RESID 38 (T): N 115.642 115.642 114.407 1.235 RESID 38 (T): HA 4.226 4.226 4.573 -0.347 RESID 38 (T): C 174.164 174.164 174.371 -0.207 RESID 38 (T): CA 62.462 62.462 61.291 1.171 RESID 38 (T): CB 69.874 69.874 69.128 0.746 RESID 38 (T): H 8.189 8.189 8.164 0.025 RESID 39 (V): N 123.700 123.700 125.444 -1.744 RESID 39 (V): HA 4.079 4.079 4.331 -0.252 RESID 39 (V): C 175.177 175.177 175.036 0.141 RESID 39 (V): CA 61.991 61.991 61.265 0.726 RESID 39 (V): CB 32.898 32.898 33.156 -0.258 RESID 39 (V): H 8.036 8.036 8.569 -0.533 RESID 40 (I): N 127.780 127.780 127.961 -0.181 RESID 40 (I): HA 4.177 4.177 4.144 0.033 RESID 40 (I): C 173.894 173.894 174.818 -0.924 RESID 40 (I): CA 57.911 57.911 58.965 -1.054 RESID 40 (I): CB 38.633 38.633 37.717 0.916 RESID 40 (I): H 8.236 8.236 8.379 -0.143 RESID 41 (P): HA 4.491 4.491 4.685 -0.194 RESID 41 (P): CA 61.624 61.624 61.166 0.458 RESID 41 (P): CB 31.102 31.102 31.085 0.017 RESID 42 (P): HA 4.255 4.255 4.419 -0.164 RESID 42 (P): C 177.721 177.721 178.171 -0.450 RESID 42 (P): CA 62.800 62.800 63.053 -0.253 RESID 42 (P): CB 32.355 32.355 31.957 0.398 RESID 43 (G): N 107.305 107.305 108.202 -0.897 RESID 43 (G): C 174.642 174.642 174.139 0.503 RESID 43 (G): CA 45.718 45.718 44.796 0.922 RESID 43 (G): H 8.321 8.321 8.573 -0.253 RESID 44 (L): N 120.897 120.897 122.106 -1.209 RESID 44 (L): HA 4.529 4.529 4.470 0.059 RESID 44 (L): C 178.580 178.580 176.445 2.135 RESID 44 (L): CA 54.550 54.550 54.301 0.249 RESID 44 (L): CB 42.579 42.579 42.894 -0.315 RESID 44 (L): H 8.043 8.043 7.713 0.330 RESID 45 (T): N 113.195 113.195 111.458 1.737 RESID 45 (T): HA 4.386 4.386 4.559 -0.173 RESID 45 (T): C 175.377 175.377 175.417 -0.040 RESID 45 (T): CA 61.188 61.188 60.012 1.176 RESID 45 (T): CB 71.043 71.043 71.042 0.001 RESID 45 (T): H 8.427 8.427 7.990 0.437 RESID 46 (R): N 121.322 121.322 121.909 -0.587 RESID 46 (R): HA 4.037 4.037 4.075 -0.038 RESID 46 (R): C 179.309 179.309 178.228 1.081 RESID 46 (R): CA 59.384 59.384 59.218 0.166 RESID 46 (R): CB 29.816 29.816 29.196 0.620 RESID 46 (R): H 8.832 8.832 8.859 -0.027 RESID 47 (E): N 119.109 119.109 119.474 -0.365 RESID 47 (E): HA 4.009 4.009 4.129 -0.120 RESID 47 (E): C 178.931 178.931 179.063 -0.132 RESID 47 (E): CA 60.276 60.276 59.779 0.497 RESID 47 (E): CB 29.291 29.291 28.695 0.596 RESID 47 (E): H 8.754 8.754 8.579 0.175 RESID 48 (Q): N 119.556 119.556 119.893 -0.337 RESID 48 (Q): HA 4.066 4.066 4.050 0.016 RESID 48 (Q): C 179.286 179.286 178.263 1.023 RESID 48 (Q): CA 58.215 58.215 58.666 -0.451 RESID 48 (Q): CB 29.667 29.667 28.398 1.268 RESID 48 (Q): H 7.711 7.711 8.149 -0.438 RESID 49 (E): N 122.227 122.227 120.853 1.374 RESID 49 (E): HA 3.873 3.873 3.957 -0.084 RESID 49 (E): C 177.879 177.879 179.112 -1.233 RESID 49 (E): CA 59.958 59.958 59.957 0.001 RESID 49 (E): CB 29.778 29.778 29.514 0.265 RESID 49 (E): H 8.730 8.730 8.651 0.079 RESID 50 (R): N 119.109 119.109 118.736 0.373 RESID 50 (R): HA 4.069 4.069 4.101 -0.032 RESID 50 (R): C 177.567 177.567 178.615 -1.048 RESID 50 (R): CA 58.226 58.226 57.932 0.294 RESID 50 (R): CB 29.096 29.096 29.278 -0.182 RESID 50 (R): H 7.906 7.906 8.137 -0.231 RESID 51 (A): N 119.411 119.411 123.274 -3.863 RESID 51 (A): HA 3.804 3.804 3.863 -0.059 RESID 51 (A): C 178.740 178.740 178.952 -0.212 RESID 51 (A): CA 55.235 55.235 55.054 0.181 RESID 51 (A): CB 18.259 18.259 18.260 -0.001 RESID 51 (A): H 7.956 7.956 8.449 -0.493 RESID 52 (Y): N 119.160 119.160 120.292 -1.132 RESID 52 (Y): HA 4.058 4.058 4.219 -0.161 RESID 52 (Y): C 177.367 177.367 177.682 -0.315 RESID 52 (Y): CA 61.605 61.605 61.017 0.588 RESID 52 (Y): CB 38.709 38.709 38.571 0.138 RESID 52 (Y): H 7.854 7.854 7.931 -0.077 RESID 53 (I): N 119.173 119.173 119.405 -0.232 RESID 53 (I): HA 3.602 3.602 3.300 0.302 RESID 53 (I): C 178.711 178.711 178.010 0.701 RESID 53 (I): CA 64.188 64.188 65.443 -1.255 RESID 53 (I): CB 38.314 38.314 37.975 0.339 RESID 53 (I): H 7.809 7.809 8.328 -0.519 RESID 54 (V): N 121.549 121.549 120.166 1.383 RESID 54 (V): HA 3.474 3.474 3.911 -0.437 RESID 54 (V): C 177.992 177.992 178.381 -0.389 RESID 54 (V): CA 66.995 66.995 65.429 1.566 RESID 54 (V): CB 31.231 31.231 30.777 0.454 RESID 54 (V): H 8.572 8.572 8.535 0.037 RESID 55 (Q): N 119.997 119.997 120.482 -0.485 RESID 55 (Q): HA 3.701 3.701 3.883 -0.182 RESID 55 (Q): C 178.604 178.604 178.562 0.042 RESID 55 (Q): CA 60.195 60.195 59.267 0.928 RESID 55 (Q): CB 28.142 28.142 28.518 -0.376 RESID 55 (Q): H 8.183 8.183 8.020 0.163 RESID 56 (L): N 119.605 119.605 118.854 0.751 RESID 56 (L): HA 3.946 3.946 3.840 0.106 RESID 56 (L): C 180.439 180.439 179.338 1.101 RESID 56 (L): CA 58.235 58.235 57.574 0.661 RESID 56 (L): CB 41.849 41.849 41.407 0.441 RESID 56 (L): H 7.586 7.586 7.558 0.028 RESID 57 (Q): N 120.332 120.332 118.714 1.618 RESID 57 (Q): HA 4.109 4.109 3.963 0.146 RESID 57 (Q): C 179.166 179.166 178.705 0.461 RESID 57 (Q): CA 59.390 59.390 58.840 0.550 RESID 57 (Q): CB 29.490 29.490 28.662 0.828 RESID 57 (Q): H 8.046 8.046 7.381 0.665 RESID 58 (I): N 120.945 120.945 120.813 0.132 RESID 58 (I): HA 3.405 3.405 3.536 -0.131 RESID 58 (I): C 179.368 179.368 177.982 1.386 RESID 58 (I): CA 67.066 67.066 65.890 1.176 RESID 58 (I): CB 38.256 38.256 37.793 0.463 RESID 58 (I): H 8.778 8.778 8.468 0.310 RESID 59 (E): N 122.689 122.689 119.015 3.674 RESID 59 (E): HA 4.047 4.047 3.952 0.095 RESID 59 (E): C 178.901 178.901 178.717 0.184 RESID 59 (E): CA 59.864 59.864 59.497 0.367 RESID 59 (E): CB 29.536 29.536 28.959 0.577 RESID 59 (E): H 8.305 8.305 8.693 -0.388 RESID 60 (D): N 121.505 121.505 121.477 0.028 RESID 60 (D): HA 4.437 4.437 4.378 0.059 RESID 60 (D): C 178.312 178.312 178.655 -0.343 RESID 60 (D): CA 58.115 58.115 57.307 0.808 RESID 60 (D): CB 42.248 42.248 41.113 1.135 RESID 60 (D): H 8.142 8.142 7.809 0.333 RESID 61 (L): N 118.666 118.666 119.820 -1.154 RESID 61 (L): HA 3.925 3.925 3.912 0.013 RESID 61 (L): C 178.866 178.866 179.088 -0.222 RESID 61 (L): CA 58.302 58.302 58.299 0.003 RESID 61 (L): CB 42.610 42.610 41.938 0.672 RESID 61 (L): H 8.425 8.425 8.455 -0.030 RESID 62 (T): N 115.786 115.786 114.299 1.487 RESID 62 (T): HA 3.771 3.771 3.999 -0.228 RESID 62 (T): C 175.988 175.988 176.288 -0.300 RESID 62 (T): CA 67.649 67.649 67.216 0.433 RESID 62 (T): CB 68.848 68.848 68.420 0.428 RESID 62 (T): H 8.340 8.340 8.462 -0.122 RESID 63 (R): N 122.111 122.111 121.780 0.331 RESID 63 (R): HA 3.989 3.989 3.924 0.065 RESID 63 (R): C 179.715 179.715 177.649 2.066 RESID 63 (R): CA 60.086 60.086 59.731 0.355 RESID 63 (R): CB 29.811 29.811 30.192 -0.381 RESID 63 (R): H 8.024 8.024 8.382 -0.358 RESID 64 (K): N 120.824 120.824 120.087 0.737 RESID 64 (K): HA 3.854 3.854 4.145 -0.291 RESID 64 (K): C 178.707 178.707 179.314 -0.607 RESID 64 (K): CA 60.555 60.555 59.440 1.115 RESID 64 (K): CB 33.178 33.178 32.365 0.813 RESID 64 (K): H 8.130 8.130 7.683 0.447 RESID 65 (L): N 118.497 118.497 115.014 3.483 RESID 65 (L): HA 3.969 3.969 4.195 -0.226 RESID 65 (L): C 179.023 179.023 179.027 -0.004 RESID 65 (L): CA 57.281 57.281 57.591 -0.310 RESID 65 (L): CB 42.390 42.390 41.596 0.794 RESID 65 (L): H 8.108 8.108 8.110 -0.002 RESID 66 (R): N 119.000 119.000 119.266 -0.266 RESID 66 (R): HA 4.214 4.214 4.202 0.012 RESID 66 (R): C 178.064 178.064 178.511 -0.447 RESID 66 (R): CA 58.224 58.224 58.776 -0.552 RESID 66 (R): CB 30.623 30.623 30.984 -0.361 RESID 66 (R): H 8.102 8.102 8.318 -0.216 RESID 67 (T): N 109.849 109.849 107.706 2.143 RESID 67 (T): HA 4.313 4.313 4.481 -0.168 RESID 67 (T): C 175.834 175.834 175.866 -0.032 RESID 67 (T): CA 62.681 62.681 61.969 0.712 RESID 67 (T): CB 70.768 70.768 70.022 0.746 RESID 67 (T): H 7.956 7.956 8.083 -0.127 RESID 68 (G): N 110.673 110.673 111.128 -0.455 RESID 68 (G): C 173.968 173.968 173.705 0.263 RESID 68 (G): CA 46.030 46.030 45.192 0.838 RESID 68 (G): H 8.016 8.016 8.061 -0.045 RESID 69 (D): N 121.490 121.490 120.762 0.728 RESID 69 (D): HA 4.655 4.655 4.805 -0.150 RESID 69 (D): C 175.983 175.983 176.266 -0.283 RESID 69 (D): CA 53.855 53.855 53.186 0.669 RESID 69 (D): CB 40.646 40.646 40.536 0.110 RESID 69 (D): H 8.048 8.048 7.747 0.301 RESID 70 (L): N 120.838 120.838 124.314 -3.476 RESID 70 (L): HA 4.139 4.139 4.533 -0.394 RESID 70 (L): C 177.530 177.530 177.986 -0.456 RESID 70 (L): CA 55.280 55.280 54.528 0.752 RESID 70 (L): CB 42.136 42.136 42.421 -0.285 RESID 70 (L): H 7.988 7.988 7.931 0.057 RESID 71 (G): N 108.059 108.059 108.487 -0.428 RESID 71 (G): C 173.936 173.936 174.605 -0.669 RESID 71 (G): CA 45.558 45.558 45.786 -0.228 RESID 71 (G): H 8.341 8.341 8.386 -0.045 RESID 72 (I): N 121.037 121.037 121.837 -0.800 RESID 72 (I): HA 4.394 4.394 4.346 0.048 RESID 72 (I): C 174.227 174.227 174.282 -0.055 RESID 72 (I): CA 58.539 58.539 58.504 0.035 RESID 72 (I): CB 38.810 38.810 39.152 -0.342 RESID 72 (I): H 7.793 7.793 7.908 -0.115 RESID 73 (P): HA 4.622 4.622 4.654 -0.032 RESID 73 (P): CA 61.640 61.640 62.033 -0.393 RESID 73 (P): CB 31.104 31.104 31.384 -0.280 RESID 74 (P): HA 4.372 4.372 4.437 -0.065 RESID 74 (P): C 176.423 176.423 175.717 0.706 RESID 74 (P): CA 63.041 63.041 63.156 -0.115 RESID 74 (P): CB 32.030 32.030 32.296 -0.266 RESID 75 (N): N 119.550 119.550 121.587 -2.037 RESID 75 (N): HA 4.929 4.929 4.878 0.051 RESID 75 (N): C 174.066 174.066 175.327 -1.261 RESID 75 (N): CA 51.151 51.151 50.003 1.148 RESID 75 (N): CB 38.924 38.924 39.019 -0.095 RESID 75 (N): H 8.422 8.422 8.540 -0.118 RESID 76 (P): HA 4.293 4.293 4.221 0.072 RESID 76 (P): C 177.322 177.322 177.622 -0.300 RESID 76 (P): CA 64.384 64.384 64.977 -0.593 RESID 76 (P): CB 32.236 32.236 31.923 0.313 RESID 77 (E): N 118.523 118.523 117.028 1.495 RESID 77 (E): HA 4.176 4.176 4.388 -0.212 RESID 77 (E): C 176.403 176.403 178.139 -1.736 RESID 77 (E): CA 56.977 56.977 56.950 0.027 RESID 77 (E): CB 29.860 29.860 28.909 0.951 RESID 77 (E): H 8.426 8.426 8.144 0.282 RESID 78 (D): N 120.581 120.581 120.575 0.006 RESID 78 (D): HA 4.543 4.543 4.478 0.065 RESID 78 (D): C 176.085 176.085 176.641 -0.556 RESID 78 (D): CA 54.544 54.544 56.258 -1.714 RESID 78 (D): CB 41.239 41.239 40.867 0.371 RESID 78 (D): H 7.941 7.941 8.064 -0.123 RESID 79 (R): N 121.043 121.043 117.417 3.626 RESID 79 (R): HA 4.325 4.325 4.218 0.107 RESID 79 (R): C 176.123 176.123 177.256 -1.133 RESID 79 (R): CA 55.927 55.927 56.072 -0.145 RESID 79 (R): CB 30.650 30.650 29.168 1.482 RESID 79 (R): H 8.066 8.066 7.675 0.391 RESID 80 (S): N 118.338 118.338 118.292 0.046 RESID 80 (S): HA 4.672 4.672 4.577 0.095 RESID 80 (S): C 172.577 172.577 173.139 -0.562 RESID 80 (S): CA 56.564 56.564 56.715 -0.151 RESID 80 (S): CB 63.415 63.415 63.884 -0.469 RESID 80 (S): H 8.281 8.281 7.673 0.608 RESID 81 (P): HA 4.420 4.420 4.454 -0.034 RESID 81 (P): C 176.727 176.727 175.910 0.817 RESID 81 (P): CA 63.263 63.263 63.325 -0.062 RESID 81 (P): CB 32.052 32.052 32.196 -0.144 RESID 82 (S): N 117.341 117.341 118.070 -0.729 RESID 82 (S): HA 4.693 4.693 4.808 -0.115 RESID 82 (S): C 172.803 172.803 172.649 0.154 RESID 82 (S): CA 56.288 56.288 56.584 -0.296 RESID 82 (S): CB 63.500 63.500 63.585 -0.085 RESID 82 (S): H 8.280 8.280 8.081 0.199 RESID 83 (P): HA 4.311 4.311 4.407 -0.096 RESID 83 (P): C 176.273 176.273 176.036 0.237 RESID 83 (P): CA 63.115 63.115 62.992 0.123 RESID 83 (P): CB 32.099 32.099 32.255 -0.156 RESID 84 (E): N 122.213 122.213 122.490 -0.277 RESID 84 (E): HA 4.493 4.493 4.321 0.172 RESID 84 (E): C 174.546 174.546 175.840 -1.294 RESID 84 (E): CA 54.529 54.529 54.882 -0.353 RESID 84 (E): CB 29.938 29.938 30.223 -0.285 RESID 84 (E): H 8.230 8.230 8.531 -0.301 RESID 85 (P): HA 4.415 4.415 4.455 -0.040 RESID 85 (P): C 176.024 176.024 175.943 0.081 RESID 85 (P): CA 63.242 63.242 62.879 0.363 RESID 85 (P): CB 32.189 32.189 32.352 -0.164 RESID 86 (I): N 120.281 120.281 120.422 -0.141 RESID 86 (I): HA 4.062 4.062 4.330 -0.268 RESID 86 (I): C 175.419 175.419 174.790 0.629 RESID 86 (I): CA 61.029 61.029 61.485 -0.456 RESID 86 (I): CB 39.258 39.258 39.142 0.116 RESID 86 (I): H 7.980 7.980 8.231 -0.251 RESID 87 (Y): N 123.089 123.089 125.757 -2.668 RESID 87 (Y): HA 4.817 4.817 4.842 -0.025 RESID 87 (Y): C 175.920 175.920 175.640 0.280 RESID 87 (Y): CA 57.197 57.197 56.550 0.647 RESID 87 (Y): CB 40.178 40.178 39.992 0.186 RESID 87 (Y): H 8.194 8.194 8.457 -0.263 RESID 88 (N): N 120.117 120.117 121.403 -1.286 RESID 88 (N): HA 4.745 4.745 4.626 0.119 RESID 88 (N): C 176.275 176.275 177.211 -0.936 RESID 88 (N): CA 52.286 52.286 53.353 -1.067 RESID 88 (N): CB 39.082 39.082 40.077 -0.995 RESID 88 (N): H 8.386 8.386 8.677 -0.291 RESID 89 (S): N 115.826 115.826 116.527 -0.701 RESID 89 (S): HA 4.248 4.248 4.274 -0.026 RESID 89 (S): C 175.066 175.066 174.797 0.269 RESID 89 (S): CA 60.012 60.012 60.803 -0.791 RESID 89 (S): CB 63.400 63.400 62.971 0.429 RESID 89 (S): H 8.371 8.371 8.733 -0.362 RESID 90 (E): N 121.062 121.062 118.319 2.743 RESID 90 (E): HA 4.278 4.278 4.376 -0.098 RESID 90 (E): C 176.936 176.936 176.382 0.554 RESID 90 (E): CA 56.781 56.781 56.001 0.780 RESID 90 (E): CB 30.063 30.063 29.503 0.560 RESID 90 (E): H 8.018 8.018 8.097 -0.079 RESID 91 (G): N 108.499 108.499 109.532 -1.033 RESID 91 (G): C 174.115 174.115 173.581 0.534 RESID 91 (G): CA 45.744 45.744 45.189 0.555 RESID 91 (G): H 8.199 8.199 8.481 -0.282 RESID 92 (K): N 120.638 120.638 120.687 -0.049 RESID 92 (K): HA 4.309 4.309 4.531 -0.222 RESID 92 (K): C 176.453 176.453 175.269 1.184 RESID 92 (K): CA 55.856 55.856 55.391 0.466 RESID 92 (K): CB 33.109 33.109 34.517 -1.408 RESID 92 (K): H 7.956 7.956 7.621 0.335 RESID 93 (R): N 122.999 122.999 126.155 -3.156 RESID 93 (R): HA 4.191 4.191 3.914 0.277 RESID 93 (R): C 176.325 176.325 175.098 1.227 RESID 93 (R): CA 56.382 56.382 55.601 0.781 RESID 93 (R): CB 30.656 30.656 31.302 -0.646 RESID 93 (R): H 8.403 8.403 8.672 -0.269 RESID 94 (L): N 124.100 124.100 119.896 4.204 RESID 94 (L): HA 4.263 4.263 4.672 -0.409 RESID 94 (L): C 176.993 176.993 175.158 1.835 RESID 94 (L): CA 55.034 55.034 52.858 2.176 RESID 94 (L): CB 42.941 42.941 43.539 -0.598 RESID 94 (L): H 8.283 8.283 8.260 0.023 RESID 95 (N): N 119.593 119.593 117.241 2.352 RESID 95 (N): HA 4.747 4.747 4.696 0.051 RESID 95 (N): C 175.598 175.598 175.128 0.470 RESID 95 (N): CA 52.680 52.680 53.703 -1.023 RESID 95 (N): CB 38.723 38.723 39.410 -0.687 RESID 95 (N): H 8.460 8.460 8.239 0.221 RESID 96 (T): N 114.100 114.100 117.046 -2.946 RESID 96 (T): HA 4.226 4.226 4.408 -0.182 RESID 96 (T): C 175.186 175.186 176.060 -0.874 RESID 96 (T): CA 62.203 62.203 64.907 -2.704 RESID 96 (T): CB 69.880 69.880 69.546 0.333 RESID 96 (T): H 8.031 8.031 8.440 -0.409 RESID 97 (R): N 122.587 122.587 120.697 1.890 RESID 97 (R): HA 4.113 4.113 4.144 -0.031 RESID 97 (R): C 177.938 177.938 178.529 -0.591 RESID 97 (R): CA 58.412 58.412 60.434 -2.022 RESID 97 (R): CB 30.297 30.297 29.885 0.412 RESID 97 (R): H 8.502 8.502 8.562 -0.060 RESID 98 (E): N 121.548 121.548 120.688 0.860 RESID 98 (E): HA 4.017 4.017 4.135 -0.118 RESID 98 (E): C 177.113 177.113 178.863 -1.750 RESID 98 (E): CA 58.680 58.680 59.758 -1.078 RESID 98 (E): CB 29.666 29.666 29.007 0.659 RESID 98 (E): H 8.517 8.517 8.742 -0.225 RESID 99 (F): N 121.388 121.388 119.708 1.680 RESID 99 (F): HA 4.322 4.322 4.237 0.085 RESID 99 (F): C 177.070 177.070 177.402 -0.332 RESID 99 (F): CA 60.075 60.075 61.279 -1.204 RESID 99 (F): CB 39.486 39.486 39.077 0.409 RESID 99 (F): H 8.176 8.176 8.281 -0.105 RESID 100 (R): N 120.211 120.211 120.045 0.166 RESID 100 (R): C 178.159 178.159 178.789 -0.630 RESID 100 (R): CA 58.533 58.533 59.231 -0.698 RESID 100 (R): CB 30.588 30.588 29.627 0.961 RESID 100 (R): H 8.377 8.377 8.158 0.219 RESID 101 (T): N 115.416 115.416 116.494 -1.078 RESID 101 (T): HA 4.022 4.022 4.044 -0.022 RESID 101 (T): C 175.301 175.301 176.946 -1.645 RESID 101 (T): CA 65.141 65.141 66.262 -1.121 RESID 101 (T): CB 69.305 69.305 68.446 0.859 RESID 101 (T): H 7.992 7.992 8.223 -0.232 RESID 102 (R): N 122.212 122.212 121.546 0.666 RESID 102 (R): HA 4.307 4.307 3.969 0.338 RESID 102 (R): C 177.644 177.644 178.417 -0.773 RESID 102 (R): CA 60.611 60.611 59.718 0.893 RESID 102 (R): CB 29.808 29.808 30.111 -0.303 RESID 102 (R): H 8.369 8.369 8.341 0.028 RESID 103 (K): N 117.591 117.591 119.253 -1.662 RESID 103 (K): HA 3.960 3.960 4.093 -0.133 RESID 103 (K): C 178.913 178.913 178.668 0.245 RESID 103 (K): CA 59.050 59.050 58.165 0.885 RESID 103 (K): CB 32.141 32.141 31.511 0.630 RESID 103 (K): H 7.941 7.941 8.155 -0.214 RESID 104 (K): N 119.769 119.769 120.411 -0.642 RESID 104 (K): HA 4.146 4.146 4.197 -0.051 RESID 104 (K): C 179.377 179.377 178.840 0.537 RESID 104 (K): CA 58.979 58.979 58.724 0.255 RESID 104 (K): CB 32.191 32.191 31.505 0.686 RESID 104 (K): H 7.615 7.615 7.483 0.132 RESID 105 (L): N 120.500 120.500 118.780 1.720 RESID 105 (L): HA 4.117 4.117 3.879 0.238 RESID 105 (L): C 179.481 179.481 179.092 0.389 RESID 105 (L): CA 58.261 58.261 58.153 0.108 RESID 105 (L): CB 42.004 42.004 41.400 0.604 RESID 105 (L): H 8.057 8.057 7.953 0.104 RESID 106 (E): N 118.803 118.803 119.024 -0.221 RESID 106 (E): HA 3.989 3.989 3.940 0.049 RESID 106 (E): C 180.577 180.577 179.209 1.368 RESID 106 (E): CA 59.810 59.810 59.817 -0.007 RESID 106 (E): CB 30.009 30.009 29.356 0.653 RESID 106 (E): H 8.652 8.652 7.812 0.840 RESID 107 (E): N 122.396 122.396 119.954 2.442 RESID 107 (E): HA 4.106 4.106 4.089 0.017 RESID 107 (E): C 178.457 178.457 179.149 -0.692 RESID 107 (E): CA 59.826 59.826 59.587 0.239 RESID 107 (E): CB 29.562 29.562 29.616 -0.054 RESID 107 (E): H 8.281 8.281 8.451 -0.170 RESID 108 (E): N 120.976 120.976 119.114 1.862 RESID 108 (E): HA 4.092 4.092 4.028 0.064 RESID 108 (E): C 179.343 179.343 178.908 0.435 RESID 108 (E): CA 59.696 59.696 59.351 0.345 RESID 108 (E): CB 29.570 29.570 29.215 0.355 RESID 108 (E): H 8.321 8.321 8.647 -0.326 RESID 109 (R): N 118.559 118.559 119.962 -1.403 RESID 109 (R): HA 3.792 3.792 3.880 -0.088 RESID 109 (R): C 177.178 177.178 178.114 -0.936 RESID 109 (R): CA 60.483 60.483 59.809 0.675 RESID 109 (R): CB 30.149 30.149 30.187 -0.038 RESID 109 (R): H 8.594 8.594 8.223 0.371 RESID 110 (H): N 119.632 119.632 118.694 0.938 RESID 110 (H): HA 4.341 4.341 4.065 0.276 RESID 110 (H): C 177.578 177.578 177.354 0.224 RESID 110 (H): CA 60.617 60.617 59.308 1.309 RESID 110 (H): CB 30.509 30.509 30.012 0.497 RESID 110 (H): H 8.465 8.465 8.479 -0.014 RESID 111 (N): N 119.587 119.587 118.173 1.414 RESID 111 (N): HA 4.278 4.278 4.333 -0.055 RESID 111 (N): C 178.630 178.630 177.882 0.748 RESID 111 (N): CA 56.281 56.281 55.970 0.311 RESID 111 (N): CB 37.695 37.695 38.278 -0.583 RESID 111 (N): H 8.323 8.323 8.422 -0.099 RESID 112 (L): N 122.320 122.320 120.418 1.902 RESID 112 (L): HA 4.116 4.116 3.913 0.203 RESID 112 (L): C 178.539 178.539 178.592 -0.053 RESID 112 (L): CA 57.979 57.979 57.687 0.292 RESID 112 (L): CB 42.594 42.594 41.686 0.908 RESID 112 (L): H 7.966 7.966 7.923 0.043 RESID 113 (I): N 121.495 121.495 120.389 1.106 RESID 113 (I): HA 3.236 3.236 3.780 -0.544 RESID 113 (I): C 176.959 176.959 178.487 -1.528 RESID 113 (I): CA 66.054 66.054 64.686 1.368 RESID 113 (I): CB 37.603 37.603 36.257 1.346 RESID 113 (I): H 8.472 8.472 8.691 -0.219 RESID 114 (T): N 115.066 115.066 114.726 0.340 RESID 114 (T): HA 3.718 3.718 3.976 -0.258 RESID 114 (T): C 176.559 176.559 176.480 0.079 RESID 114 (T): CA 66.700 66.700 66.675 0.025 RESID 114 (T): CB 68.759 68.759 68.358 0.401 RESID 114 (T): H 8.075 8.075 8.344 -0.269 RESID 115 (E): N 123.259 123.259 121.708 1.551 RESID 115 (E): HA 3.932 3.932 4.067 -0.135 RESID 115 (E): C 178.191 178.191 178.549 -0.358 RESID 115 (E): CA 59.340 59.340 59.347 -0.007 RESID 115 (E): CB 29.399 29.399 29.497 -0.098 RESID 115 (E): H 7.368 7.368 7.474 -0.106 RESID 116 (M): N 119.844 119.844 120.123 -0.279 RESID 116 (M): HA 4.014 4.014 4.006 0.008 RESID 116 (M): C 177.888 177.888 178.179 -0.291 RESID 116 (M): CA 57.183 57.183 59.190 -2.007 RESID 116 (M): CB 32.126 32.126 32.516 -0.390 RESID 116 (M): H 8.373 8.373 8.330 0.043 RESID 117 (V): N 117.572 117.572 119.764 -2.192 RESID 117 (V): HA 3.896 3.896 4.084 -0.188 RESID 117 (V): C 177.567 177.567 177.700 -0.133 RESID 117 (V): CA 64.870 64.870 66.206 -1.336 RESID 117 (V): CB 32.002 32.002 31.773 0.229 RESID 117 (V): H 8.279 8.279 8.707 -0.428 RESID 118 (A): N 120.560 120.560 121.406 -0.846 RESID 118 (A): HA 4.136 4.136 4.164 -0.028 RESID 118 (A): C 179.595 179.595 179.192 0.403 RESID 118 (A): CA 54.103 54.103 54.688 -0.585 RESID 118 (A): CB 18.250 18.250 18.701 -0.452 RESID 118 (A): H 7.074 7.074 7.410 -0.336 RESID 119 (L): N 117.987 117.987 117.603 0.384 RESID 119 (L): HA 4.140 4.140 4.144 -0.004 RESID 119 (L): C 177.863 177.863 177.082 0.781 RESID 119 (L): CA 56.672 56.672 56.687 -0.015 RESID 119 (L): CB 43.234 43.234 42.819 0.415 RESID 119 (L): H 7.525 7.525 7.576 -0.051 RESID 120 (N): N 115.338 115.338 115.799 -0.461 RESID 120 (N): HA 5.018 5.018 5.149 -0.131 RESID 120 (N): C 172.510 172.510 174.073 -1.563 RESID 120 (N): CA 50.101 50.101 50.118 -0.017 RESID 120 (N): CB 39.305 39.305 40.558 -1.253 RESID 120 (N): H 8.467 8.467 8.079 0.388 RESID 121 (P): HA 4.656 4.656 4.480 0.176 RESID 121 (P): C 177.020 177.020 176.839 0.181 RESID 121 (P): CA 64.298 64.298 64.485 -0.187 RESID 121 (P): CB 32.299 32.299 32.305 -0.006 RESID 122 (D): N 115.744 115.744 117.533 -1.789 RESID 122 (D): HA 4.669 4.669 4.657 0.012 RESID 122 (D): C 176.004 176.004 175.974 0.030 RESID 122 (D): CA 54.366 54.366 53.856 0.510 RESID 122 (D): CB 41.324 41.324 41.581 -0.257 RESID 122 (D): H 7.600 7.600 7.957 -0.357 RESID 123 (F): N 122.722 122.722 121.934 0.788 RESID 123 (F): HA 4.135 4.135 4.386 -0.251 RESID 123 (F): C 173.954 173.954 174.444 -0.490 RESID 123 (F): CA 58.993 58.993 58.431 0.562 RESID 123 (F): CB 39.596 39.596 39.156 0.441 RESID 123 (F): H 7.940 7.940 7.454 0.486 RESID 124 (K): N 129.400 129.400 130.280 -0.880 RESID 124 (K): HA 4.559 4.559 4.461 0.098 RESID 124 (K): C 172.622 172.622 174.127 -1.505 RESID 124 (K): CA 51.815 51.815 52.956 -1.141 RESID 124 (K): CB 32.581 32.581 31.341 1.240 RESID 124 (K): H 7.602 7.602 8.389 -0.787 RESID 125 (P): HA 4.089 4.089 3.903 0.186 RESID 125 (P): CA 60.996 60.996 61.519 -0.523 RESID 125 (P): CB 31.067 31.067 31.261 -0.194 RESID 126 (P): HA 4.374 4.374 4.391 -0.017 RESID 126 (P): C 177.630 177.630 177.753 -0.123 RESID 126 (P): CA 62.813 62.813 62.911 -0.098 RESID 126 (P): CB 32.321 32.321 32.311 0.010 RESID 127 (A): N 123.830 123.830 123.000 0.830 RESID 127 (A): HA 4.058 4.058 4.056 0.002 RESID 127 (A): C 177.641 177.641 178.792 -1.151 RESID 127 (A): CA 54.602 54.602 54.472 0.130 RESID 127 (A): CB 18.849 18.849 18.776 0.073 RESID 127 (A): H 8.630 8.630 8.600 0.030 RESID 128 (D): N 112.924 112.924 115.167 -2.243 RESID 128 (D): HA 4.451 4.451 4.533 -0.082 RESID 128 (D): C 175.724 175.724 175.422 0.302 RESID 128 (D): CA 53.604 53.604 54.502 -0.898 RESID 128 (D): CB 40.418 40.418 41.061 -0.643 RESID 128 (D): H 8.335 8.335 8.225 0.110 RESID 129 (Y): N 121.114 121.114 121.420 -0.306 RESID 129 (Y): HA 4.362 4.362 4.474 -0.112 RESID 129 (Y): C 174.190 174.190 174.532 -0.342 RESID 129 (Y): CA 58.412 58.412 58.684 -0.272 RESID 129 (Y): CB 39.059 39.059 38.526 0.532 RESID 129 (Y): H 7.600 7.600 7.598 0.002 RESID 130 (K): N 129.875 129.875 128.661 1.214 RESID 130 (K): HA 4.318 4.318 4.345 -0.027 RESID 130 (K): C 172.314 172.314 173.510 -1.196 RESID 130 (K): CA 52.570 52.570 51.956 0.614 RESID 130 (K): CB 33.663 33.663 33.851 -0.188 RESID 130 (K): H 7.695 7.695 8.267 -0.572 RESID 131 (P): HA 4.277 4.277 4.449 -0.172 RESID 131 (P): CA 61.058 61.058 61.438 -0.380 RESID 131 (P): CB 30.852 30.852 31.157 -0.305 RESID 132 (P): HA 4.244 4.244 4.455 -0.211 RESID 132 (P): C 176.459 176.459 177.463 -1.004 RESID 132 (P): CA 62.874 62.874 62.374 0.500 RESID 132 (P): CB 32.047 32.047 32.558 -0.511 RESID 133 (A): N 124.170 124.170 125.426 -1.256 RESID 133 (A): HA 4.250 4.250 4.176 0.074 RESID 133 (A): C 177.870 177.870 178.665 -0.795 RESID 133 (A): CA 52.508 52.508 54.093 -1.585 RESID 133 (A): CB 19.303 19.303 18.283 1.020 RESID 133 (A): H 8.311 8.311 8.452 -0.141 RESID 134 (T): N 113.807 113.807 111.189 2.618 RESID 134 (T): HA 4.228 4.228 4.265 -0.037 RESID 134 (T): C 174.282 174.282 174.581 -0.299 RESID 134 (T): CA 62.127 62.127 62.435 -0.308 RESID 134 (T): CB 69.870 69.870 68.911 0.959 RESID 134 (T): H 8.019 8.019 7.772 0.247 RESID 135 (R): N 124.165 124.165 121.937 2.228 RESID 135 (R): HA 4.349 4.349 4.726 -0.377 RESID 135 (R): C 176.217 176.217 175.583 0.634 RESID 135 (R): CA 55.993 55.993 54.636 1.357 RESID 135 (R): CB 30.992 30.992 29.748 1.244 RESID 135 (R): H 8.300 8.300 7.541 0.759 RESID 136 (V): N 122.157 122.157 120.407 1.750 RESID 136 (V): HA 4.070 4.070 4.200 -0.130 RESID 136 (V): C 176.180 176.180 176.672 -0.492 RESID 136 (V): CA 61.937 61.937 63.414 -1.477 RESID 136 (V): CB 32.747 32.747 32.427 0.320 RESID 136 (V): H 8.233 8.233 8.113 0.120 RESID 137 (S): N 118.837 118.837 115.416 3.421 RESID 137 (S): HA 4.416 4.416 4.618 -0.202 RESID 137 (S): C 174.258 174.258 174.405 -0.147 RESID 137 (S): CA 58.341 58.341 57.078 1.263 RESID 137 (S): CB 63.900 63.900 62.776 1.124 RESID 137 (S): H 8.264 8.264 8.048 0.216 RESID 138 (D): N 122.871 122.871 127.729 -4.858 RESID 138 (D): HA 4.537 4.537 4.652 -0.115 RESID 138 (D): C 176.053 176.053 176.017 0.036 RESID 138 (D): CA 54.489 54.489 54.756 -0.267 RESID 138 (D): CB 41.148 41.148 41.708 -0.560 RESID 138 (D): H 8.249 8.249 8.717 -0.468 RESID 139 (K): N 120.944 120.944 119.791 1.153 RESID 139 (K): HA 4.260 4.260 4.110 0.150 RESID 139 (K): C 176.343 176.343 175.036 1.307 RESID 139 (K): CA 56.261 56.261 56.162 0.099 RESID 139 (K): CB 33.077 33.077 31.153 1.924 RESID 139 (K): H 8.084 8.084 8.469 -0.385 RESID 140 (V): N 121.670 121.670 117.979 3.691 RESID 140 (V): HA 4.012 4.012 4.201 -0.189 RESID 140 (V): C 175.842 175.842 175.895 -0.053 RESID 140 (V): CA 62.442 62.442 61.703 0.739 RESID 140 (V): CB 32.867 32.867 32.202 0.665 RESID 140 (V): H 8.025 8.025 7.961 0.064 RESID 141 (M): N 124.839 124.839 124.705 0.134 RESID 141 (M): HA 4.453 4.453 4.828 -0.375 RESID 141 (M): C 175.562 175.562 175.156 0.406 RESID 141 (M): CA 55.349 55.349 54.582 0.767 RESID 141 (M): CB 32.993 32.993 33.648 -0.655 RESID 141 (M): H 8.364 8.364 8.375 -0.011 RESID 142 (I): N 124.515 124.515 123.262 1.253 RESID 142 (I): HA 4.428 4.428 4.567 -0.139 RESID 142 (I): C 174.331 174.331 174.392 -0.061 RESID 142 (I): CA 58.404 58.404 58.760 -0.356 RESID 142 (I): CB 38.755 38.755 38.845 -0.090 RESID 142 (I): H 8.093 8.093 8.301 -0.208 RESID 143 (P): HA 4.350 4.350 4.565 -0.215 RESID 143 (P): C 176.623 176.623 175.765 0.858 RESID 143 (P): CA 63.415 63.415 62.446 0.969 RESID 143 (P): CB 32.233 32.233 32.465 -0.232 RESID 144 (Q): N 121.557 121.557 120.628 0.929 RESID 144 (Q): HA 4.306 4.306 4.488 -0.182 RESID 144 (Q): C 174.751 174.751 175.408 -0.657 RESID 144 (Q): CA 55.671 55.671 55.901 -0.230 RESID 144 (Q): CB 30.118 30.118 29.573 0.545 RESID 144 (Q): H 8.392 8.392 8.466 -0.074 N HA C CA CB H RESID 27 (M): -1.678 -0.242 1.223 2.006 2.044 0.502 RESID 28 (E): -1.218 -0.338 -0.112 0.762 1.323 0.036 RESID 29 (Q): -0.992 -0.110 -0.306 -0.132 -0.037 -0.202 RESID 30 (K): 0.957 0.157 0.637 0.104 0.560 0.378 RESID 31 (T): -3.440 0.001 0.168 -0.167 0.324 -0.219 RESID 32 (V): -2.601 -0.179 0.912 0.583 0.400 -0.376 RESID 33 (I): -3.638 -0.099 0.136 0.950 0.225 -0.043 RESID 34 (P): ----- -0.232 -0.690 0.498 -0.022 ----- RESID 35 (G): -1.189 ----- -0.433 0.454 ----- -0.159 RESID 36 (M): -0.251 -0.049 0.031 1.175 0.145 0.221 RESID 37 (P): ----- -0.081 0.564 0.347 0.324 ----- RESID 38 (T): 1.235 -0.347 -0.207 1.171 0.746 0.025 RESID 39 (V): -1.744 -0.252 0.141 0.726 -0.258 -0.533 RESID 40 (I): -0.181 0.033 -0.924 -1.054 0.916 -0.143 RESID 41 (P): ----- -0.194 ----- 0.458 0.017 ----- RESID 42 (P): ----- -0.164 -0.450 -0.253 0.398 ----- RESID 43 (G): -0.897 ----- 0.503 0.922 ----- -0.253 RESID 44 (L): -1.209 0.059 2.135 0.249 -0.315 0.330 RESID 45 (T): 1.737 -0.173 -0.040 1.176 0.001 0.437 RESID 46 (R): -0.587 -0.038 1.081 0.166 0.620 -0.027 RESID 47 (E): -0.365 -0.120 -0.132 0.497 0.596 0.175 RESID 48 (Q): -0.337 0.016 1.023 -0.451 1.268 -0.438 RESID 49 (E): 1.374 -0.084 -1.233 0.001 0.265 0.079 RESID 50 (R): 0.373 -0.032 -1.048 0.294 -0.182 -0.231 RESID 51 (A): -3.863 -0.059 -0.212 0.181 -0.001 -0.493 RESID 52 (Y): -1.132 -0.161 -0.315 0.588 0.138 -0.077 RESID 53 (I): -0.232 0.302 0.701 -1.255 0.339 -0.519 RESID 54 (V): 1.383 -0.437 -0.389 1.566 0.454 0.037 RESID 55 (Q): -0.485 -0.182 0.042 0.928 -0.376 0.163 RESID 56 (L): 0.751 0.106 1.101 0.661 0.441 0.028 RESID 57 (Q): 1.618 0.146 0.461 0.550 0.828 0.665 RESID 58 (I): 0.132 -0.131 1.386 1.176 0.463 0.310 RESID 59 (E): 3.674 0.095 0.184 0.367 0.577 -0.388 RESID 60 (D): 0.028 0.059 -0.343 0.808 1.135 0.333 RESID 61 (L): -1.154 0.013 -0.222 0.003 0.672 -0.030 RESID 62 (T): 1.487 -0.228 -0.300 0.433 0.428 -0.122 RESID 63 (R): 0.331 0.065 2.066 0.355 -0.381 -0.358 RESID 64 (K): 0.737 -0.291 -0.607 1.115 0.813 0.447 RESID 65 (L): 3.483 -0.226 -0.004 -0.310 0.794 -0.002 RESID 66 (R): -0.266 0.012 -0.447 -0.552 -0.361 -0.216 RESID 67 (T): 2.143 -0.168 -0.032 0.712 0.746 -0.127 RESID 68 (G): -0.455 ----- 0.263 0.838 ----- -0.045 RESID 69 (D): 0.728 -0.150 -0.283 0.669 0.110 0.301 RESID 70 (L): -3.476 -0.394 -0.456 0.752 -0.285 0.057 RESID 71 (G): -0.428 ----- -0.669 -0.228 ----- -0.045 RESID 72 (I): -0.800 0.048 -0.055 0.035 -0.342 -0.115 RESID 73 (P): ----- -0.032 ----- -0.393 -0.280 ----- RESID 74 (P): ----- -0.065 0.706 -0.115 -0.266 ----- RESID 75 (N): -2.037 0.051 -1.261 1.148 -0.095 -0.118 RESID 76 (P): ----- 0.072 -0.300 -0.593 0.313 ----- RESID 77 (E): 1.495 -0.212 -1.736 0.027 0.951 0.282 RESID 78 (D): 0.006 0.065 -0.556 -1.714 0.371 -0.123 RESID 79 (R): 3.626 0.107 -1.133 -0.145 1.482 0.391 RESID 80 (S): 0.046 0.095 -0.562 -0.151 -0.469 0.608 RESID 81 (P): ----- -0.034 0.817 -0.062 -0.144 ----- RESID 82 (S): -0.729 -0.115 0.154 -0.296 -0.085 0.199 RESID 83 (P): ----- -0.096 0.237 0.123 -0.156 ----- RESID 84 (E): -0.277 0.172 -1.294 -0.353 -0.285 -0.301 RESID 85 (P): ----- -0.040 0.081 0.363 -0.164 ----- RESID 86 (I): -0.141 -0.268 0.629 -0.456 0.116 -0.251 RESID 87 (Y): -2.668 -0.025 0.280 0.647 0.186 -0.263 RESID 88 (N): -1.286 0.119 -0.936 -1.067 -0.995 -0.291 RESID 89 (S): -0.701 -0.026 0.269 -0.791 0.429 -0.362 RESID 90 (E): 2.743 -0.098 0.554 0.780 0.560 -0.079 RESID 91 (G): -1.033 ----- 0.534 0.555 ----- -0.282 RESID 92 (K): -0.049 -0.222 1.184 0.466 -1.408 0.335 RESID 93 (R): -3.156 0.277 1.227 0.781 -0.646 -0.269 RESID 94 (L): 4.204 -0.409 1.835 2.176 -0.598 0.023 RESID 95 (N): 2.352 0.051 0.470 -1.023 -0.687 0.221 RESID 96 (T): -2.946 -0.182 -0.874 -2.704 0.333 -0.409 RESID 97 (R): 1.890 -0.031 -0.591 -2.022 0.412 -0.060 RESID 98 (E): 0.860 -0.118 -1.750 -1.078 0.659 -0.225 RESID 99 (F): 1.680 0.085 -0.332 -1.204 0.409 -0.105 RESID 100 (R): 0.166 ----- -0.630 -0.698 0.961 0.219 RESID 101 (T): -1.078 -0.022 -1.645 -1.121 0.859 -0.232 RESID 102 (R): 0.666 0.338 -0.773 0.893 -0.303 0.028 RESID 103 (K): -1.662 -0.133 0.245 0.885 0.630 -0.214 RESID 104 (K): -0.642 -0.051 0.537 0.255 0.686 0.132 RESID 105 (L): 1.720 0.238 0.389 0.108 0.604 0.104 RESID 106 (E): -0.221 0.049 1.368 -0.007 0.653 0.840 RESID 107 (E): 2.442 0.017 -0.692 0.239 -0.054 -0.170 RESID 108 (E): 1.862 0.064 0.435 0.345 0.355 -0.326 RESID 109 (R): -1.403 -0.088 -0.936 0.675 -0.038 0.371 RESID 110 (H): 0.938 0.276 0.224 1.309 0.497 -0.014 RESID 111 (N): 1.414 -0.055 0.748 0.311 -0.583 -0.099 RESID 112 (L): 1.902 0.203 -0.053 0.292 0.908 0.043 RESID 113 (I): 1.106 -0.544 -1.528 1.368 1.346 -0.219 RESID 114 (T): 0.340 -0.258 0.079 0.025 0.401 -0.269 RESID 115 (E): 1.551 -0.135 -0.358 -0.007 -0.098 -0.106 RESID 116 (M): -0.279 0.008 -0.291 -2.007 -0.390 0.043 RESID 117 (V): -2.192 -0.188 -0.133 -1.336 0.229 -0.428 RESID 118 (A): -0.846 -0.028 0.403 -0.585 -0.452 -0.336 RESID 119 (L): 0.384 -0.004 0.781 -0.015 0.415 -0.051 RESID 120 (N): -0.461 -0.131 -1.563 -0.017 -1.253 0.388 RESID 121 (P): ----- 0.176 0.181 -0.187 -0.006 ----- RESID 122 (D): -1.789 0.012 0.030 0.510 -0.257 -0.357 RESID 123 (F): 0.788 -0.251 -0.490 0.562 0.441 0.486 RESID 124 (K): -0.880 0.098 -1.505 -1.141 1.240 -0.787 RESID 125 (P): ----- 0.186 ----- -0.523 -0.194 ----- RESID 126 (P): ----- -0.017 -0.123 -0.098 0.010 ----- RESID 127 (A): 0.830 0.002 -1.151 0.130 0.073 0.030 RESID 128 (D): -2.243 -0.082 0.302 -0.898 -0.643 0.110 RESID 129 (Y): -0.306 -0.112 -0.342 -0.272 0.532 0.002 RESID 130 (K): 1.214 -0.027 -1.196 0.614 -0.188 -0.572 RESID 131 (P): ----- -0.172 ----- -0.380 -0.305 ----- RESID 132 (P): ----- -0.211 -1.004 0.500 -0.511 ----- RESID 133 (A): -1.256 0.074 -0.795 -1.585 1.020 -0.141 RESID 134 (T): 2.618 -0.037 -0.299 -0.308 0.959 0.247 RESID 135 (R): 2.228 -0.377 0.634 1.357 1.244 0.759 RESID 136 (V): 1.750 -0.130 -0.492 -1.477 0.320 0.120 RESID 137 (S): 3.421 -0.202 -0.147 1.263 1.124 0.216 RESID 138 (D): -4.858 -0.115 0.036 -0.267 -0.560 -0.468 RESID 139 (K): 1.153 0.150 1.307 0.099 1.924 -0.385 RESID 140 (V): 3.691 -0.189 -0.053 0.739 0.665 0.064 RESID 141 (M): 0.134 -0.375 0.406 0.767 -0.655 -0.011 RESID 142 (I): 1.253 -0.139 -0.061 -0.356 -0.090 -0.208 RESID 143 (P): ----- -0.215 0.858 0.969 -0.232 ----- RESID 144 (Q): 0.929 -0.182 -0.657 -0.230 0.545 -0.074 DATA CS_STAT_INFO N RMS: 1.789 ppm Count: 103 Average Difference: -0.096 +/- 1.795 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 123 Average Difference: 0.045 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 115 Average Difference: 0.057 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 119 Average Difference: -0.113 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.654 ppm Count: 114 Average Difference: -0.239 +/- 0.611 ppm DATA CS_STAT_INFO HN RMS: 0.304 ppm Count: 103 Average Difference: 0.026 +/- 0.304 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 122.479 1.606 RESID 26 (A): HA 4.292 4.292 5.270 -0.978 RESID 26 (A): C 177.101 177.101 177.341 -0.240 RESID 26 (A): CA 52.921 52.921 52.330 0.591 RESID 26 (A): CB 19.426 19.426 20.106 -0.680 RESID 26 (A): H 8.498 8.498 9.728 -1.230 RESID 27 (M): N 119.630 119.630 117.877 1.753 RESID 27 (M): HA 4.391 4.391 4.874 -0.483 RESID 27 (M): C 176.296 176.296 175.809 0.487 RESID 27 (M): CA 55.834 55.834 54.726 1.108 RESID 27 (M): CB 32.663 32.663 33.845 -1.182 RESID 27 (M): H 8.441 8.441 8.036 0.405 RESID 28 (E): N 122.376 122.376 120.125 2.251 RESID 28 (E): HA 4.214 4.214 4.428 -0.214 RESID 28 (E): C 176.310 176.310 176.220 0.090 RESID 28 (E): CA 56.819 56.819 56.002 0.817 RESID 28 (E): CB 30.252 30.252 30.231 0.021 RESID 28 (E): H 8.336 8.336 8.456 -0.120 RESID 29 (Q): N 122.010 122.010 120.385 1.625 RESID 29 (Q): HA 4.291 4.291 4.414 -0.123 RESID 29 (Q): C 175.765 175.765 176.342 -0.577 RESID 29 (Q): CA 55.839 55.839 54.983 0.856 RESID 29 (Q): CB 29.559 29.559 29.280 0.279 RESID 29 (Q): H 8.347 8.347 8.458 -0.111 RESID 30 (K): N 123.090 123.090 123.731 -0.641 RESID 30 (K): HA 4.336 4.336 4.234 0.102 RESID 30 (K): C 176.474 176.474 176.539 -0.065 RESID 30 (K): CA 56.391 56.391 56.409 -0.018 RESID 30 (K): CB 32.993 32.993 32.489 0.504 RESID 30 (K): H 8.327 8.327 8.466 -0.139 RESID 31 (T): N 116.800 116.800 118.172 -1.372 RESID 31 (T): HA 4.273 4.273 4.148 0.125 RESID 31 (T): C 174.071 174.071 174.230 -0.159 RESID 31 (T): CA 62.103 62.103 62.743 -0.640 RESID 31 (T): CB 69.899 69.899 69.174 0.725 RESID 31 (T): H 8.160 8.160 8.306 -0.146 RESID 32 (V): N 124.108 124.108 125.945 -1.837 RESID 32 (V): HA 4.066 4.066 4.328 -0.262 RESID 32 (V): C 175.573 175.573 174.493 1.080 RESID 32 (V): CA 62.344 62.344 60.891 1.453 RESID 32 (V): CB 32.912 32.912 33.653 -0.741 RESID 32 (V): H 8.192 8.192 8.452 -0.260 RESID 33 (I): N 127.371 127.371 128.762 -1.391 RESID 33 (I): HA 4.424 4.424 4.532 -0.108 RESID 33 (I): C 174.335 174.335 174.426 -0.091 RESID 33 (I): CA 58.394 58.394 57.036 1.358 RESID 33 (I): CB 38.799 38.799 38.008 0.791 RESID 33 (I): H 8.275 8.275 8.255 0.020 RESID 34 (P): HA 4.303 4.303 4.485 -0.182 RESID 34 (P): C 177.261 177.261 177.810 -0.549 RESID 34 (P): CA 63.672 63.672 63.458 0.214 RESID 34 (P): CB 32.177 32.177 31.950 0.227 RESID 35 (G): N 109.540 109.540 111.646 -2.106 RESID 35 (G): C 173.906 173.906 174.004 -0.098 RESID 35 (G): CA 45.270 45.270 44.919 0.351 RESID 35 (G): H 8.376 8.376 8.666 -0.290 RESID 36 (M): N 120.834 120.834 120.123 0.711 RESID 36 (M): HA 4.780 4.780 4.933 -0.153 RESID 36 (M): C 174.235 174.235 173.634 0.601 RESID 36 (M): CA 53.258 53.258 52.169 1.089 RESID 36 (M): CB 32.734 32.734 33.923 -1.190 RESID 36 (M): H 7.986 7.986 7.549 0.437 RESID 37 (P): HA 4.462 4.462 4.636 -0.174 RESID 37 (P): C 176.736 176.736 176.177 0.559 RESID 37 (P): CA 63.258 63.258 62.635 0.623 RESID 37 (P): CB 32.200 32.200 31.866 0.334 RESID 38 (T): N 115.642 115.642 113.438 2.204 RESID 38 (T): HA 4.226 4.226 4.371 -0.145 RESID 38 (T): C 174.164 174.164 175.315 -1.151 RESID 38 (T): CA 62.462 62.462 61.280 1.182 RESID 38 (T): CB 69.874 69.874 69.758 0.116 RESID 38 (T): H 8.189 8.189 8.119 0.070 RESID 39 (V): N 123.700 123.700 124.362 -0.662 RESID 39 (V): HA 4.079 4.079 4.041 0.038 RESID 39 (V): C 175.177 175.177 175.307 -0.130 RESID 39 (V): CA 61.991 61.991 62.774 -0.783 RESID 39 (V): CB 32.898 32.898 31.907 0.991 RESID 39 (V): H 8.036 8.036 8.582 -0.546 RESID 40 (I): N 127.780 127.780 128.987 -1.207 RESID 40 (I): HA 4.177 4.177 4.099 0.078 RESID 40 (I): C 173.894 173.894 174.719 -0.825 RESID 40 (I): CA 57.911 57.911 58.328 -0.417 RESID 40 (I): CB 38.633 38.633 38.479 0.154 RESID 40 (I): H 8.236 8.236 8.167 0.069 RESID 41 (P): HA 4.491 4.491 4.659 -0.168 RESID 41 (P): CA 61.624 61.624 61.335 0.289 RESID 41 (P): CB 31.102 31.102 31.063 0.039 RESID 42 (P): HA 4.255 4.255 4.305 -0.050 RESID 42 (P): C 177.721 177.721 177.597 0.124 RESID 42 (P): CA 62.800 62.800 62.843 -0.043 RESID 42 (P): CB 32.355 32.355 32.091 0.264 RESID 43 (G): N 107.305 107.305 107.870 -0.565 RESID 43 (G): C 174.642 174.642 173.767 0.875 RESID 43 (G): CA 45.718 45.718 44.839 0.879 RESID 43 (G): H 8.321 8.321 8.500 -0.179 RESID 44 (L): N 120.897 120.897 121.899 -1.002 RESID 44 (L): HA 4.529 4.529 4.505 0.024 RESID 44 (L): C 178.580 178.580 176.624 1.956 RESID 44 (L): CA 54.550 54.550 54.261 0.289 RESID 44 (L): CB 42.579 42.579 42.951 -0.372 RESID 44 (L): H 8.043 8.043 7.649 0.394 RESID 45 (T): N 113.195 113.195 111.698 1.497 RESID 45 (T): HA 4.386 4.386 4.593 -0.207 RESID 45 (T): C 175.377 175.377 175.807 -0.430 RESID 45 (T): CA 61.188 61.188 60.222 0.966 RESID 45 (T): CB 71.043 71.043 70.941 0.102 RESID 45 (T): H 8.427 8.427 8.129 0.298 RESID 46 (R): N 121.322 121.322 121.398 -0.076 RESID 46 (R): HA 4.037 4.037 4.181 -0.144 RESID 46 (R): C 179.309 179.309 178.138 1.171 RESID 46 (R): CA 59.384 59.384 59.221 0.163 RESID 46 (R): CB 29.816 29.816 29.520 0.296 RESID 46 (R): H 8.832 8.832 8.900 -0.068 RESID 47 (E): N 119.109 119.109 120.485 -1.376 RESID 47 (E): HA 4.009 4.009 4.067 -0.058 RESID 47 (E): C 178.931 178.931 178.551 0.380 RESID 47 (E): CA 60.276 60.276 59.339 0.937 RESID 47 (E): CB 29.291 29.291 28.709 0.582 RESID 47 (E): H 8.754 8.754 8.287 0.467 RESID 48 (Q): N 119.556 119.556 119.877 -0.321 RESID 48 (Q): HA 4.066 4.066 4.085 -0.019 RESID 48 (Q): C 179.286 179.286 178.175 1.111 RESID 48 (Q): CA 58.215 58.215 58.515 -0.300 RESID 48 (Q): CB 29.667 29.667 28.287 1.380 RESID 48 (Q): H 7.711 7.711 7.939 -0.228 RESID 49 (E): N 122.227 122.227 121.287 0.940 RESID 49 (E): HA 3.873 3.873 3.935 -0.062 RESID 49 (E): C 177.879 177.879 179.071 -1.192 RESID 49 (E): CA 59.958 59.958 60.055 -0.097 RESID 49 (E): CB 29.778 29.778 29.481 0.297 RESID 49 (E): H 8.730 8.730 8.685 0.045 RESID 50 (R): N 119.109 119.109 118.813 0.296 RESID 50 (R): HA 4.069 4.069 4.066 0.003 RESID 50 (R): C 177.567 177.567 178.602 -1.035 RESID 50 (R): CA 58.226 58.226 58.325 -0.099 RESID 50 (R): CB 29.096 29.096 29.410 -0.314 RESID 50 (R): H 7.906 7.906 8.224 -0.318 RESID 51 (A): N 119.411 119.411 122.575 -3.164 RESID 51 (A): HA 3.804 3.804 3.895 -0.091 RESID 51 (A): C 178.740 178.740 179.230 -0.490 RESID 51 (A): CA 55.235 55.235 55.006 0.229 RESID 51 (A): CB 18.259 18.259 18.297 -0.038 RESID 51 (A): H 7.956 7.956 8.190 -0.234 RESID 52 (Y): N 119.160 119.160 119.894 -0.734 RESID 52 (Y): HA 4.058 4.058 4.143 -0.085 RESID 52 (Y): C 177.367 177.367 177.530 -0.163 RESID 52 (Y): CA 61.605 61.605 61.684 -0.079 RESID 52 (Y): CB 38.709 38.709 38.590 0.118 RESID 52 (Y): H 7.854 7.854 7.959 -0.105 RESID 53 (I): N 119.173 119.173 119.753 -0.580 RESID 53 (I): HA 3.602 3.602 3.194 0.408 RESID 53 (I): C 178.711 178.711 178.079 0.632 RESID 53 (I): CA 64.188 64.188 65.716 -1.528 RESID 53 (I): CB 38.314 38.314 38.019 0.295 RESID 53 (I): H 7.809 7.809 8.372 -0.563 RESID 54 (V): N 121.549 121.549 119.768 1.781 RESID 54 (V): HA 3.474 3.474 3.698 -0.224 RESID 54 (V): C 177.992 177.992 178.082 -0.090 RESID 54 (V): CA 66.995 66.995 66.326 0.670 RESID 54 (V): CB 31.231 31.231 31.462 -0.230 RESID 54 (V): H 8.572 8.572 8.533 0.039 RESID 55 (Q): N 119.997 119.997 120.086 -0.089 RESID 55 (Q): HA 3.701 3.701 3.897 -0.196 RESID 55 (Q): C 178.604 178.604 178.373 0.231 RESID 55 (Q): CA 60.195 60.195 59.275 0.920 RESID 55 (Q): CB 28.142 28.142 28.459 -0.317 RESID 55 (Q): H 8.183 8.183 7.512 0.671 RESID 56 (L): N 119.605 119.605 118.916 0.689 RESID 56 (L): HA 3.946 3.946 3.983 -0.037 RESID 56 (L): C 180.439 180.439 179.277 1.162 RESID 56 (L): CA 58.235 58.235 57.748 0.487 RESID 56 (L): CB 41.849 41.849 41.412 0.437 RESID 56 (L): H 7.586 7.586 7.596 -0.010 RESID 57 (Q): N 120.332 120.332 118.774 1.558 RESID 57 (Q): HA 4.109 4.109 3.970 0.139 RESID 57 (Q): C 179.166 179.166 178.783 0.383 RESID 57 (Q): CA 59.390 59.390 58.841 0.549 RESID 57 (Q): CB 29.490 29.490 28.668 0.822 RESID 57 (Q): H 8.046 8.046 7.626 0.420 RESID 58 (I): N 120.945 120.945 120.897 0.048 RESID 58 (I): HA 3.405 3.405 3.535 -0.130 RESID 58 (I): C 179.368 179.368 177.902 1.466 RESID 58 (I): CA 67.066 67.066 65.942 1.124 RESID 58 (I): CB 38.256 38.256 37.772 0.484 RESID 58 (I): H 8.778 8.778 8.535 0.243 RESID 59 (E): N 122.689 122.689 119.107 3.582 RESID 59 (E): HA 4.047 4.047 3.935 0.112 RESID 59 (E): C 178.901 178.901 178.615 0.286 RESID 59 (E): CA 59.864 59.864 59.418 0.446 RESID 59 (E): CB 29.536 29.536 28.958 0.578 RESID 59 (E): H 8.305 8.305 8.533 -0.228 RESID 60 (D): N 121.505 121.505 121.593 -0.088 RESID 60 (D): HA 4.437 4.437 4.352 0.085 RESID 60 (D): C 178.312 178.312 178.549 -0.237 RESID 60 (D): CA 58.115 58.115 57.249 0.866 RESID 60 (D): CB 42.248 42.248 41.100 1.147 RESID 60 (D): H 8.142 8.142 7.966 0.175 RESID 61 (L): N 118.666 118.666 119.983 -1.317 RESID 61 (L): HA 3.925 3.925 3.921 0.004 RESID 61 (L): C 178.866 178.866 179.108 -0.242 RESID 61 (L): CA 58.302 58.302 57.955 0.347 RESID 61 (L): CB 42.610 42.610 41.947 0.663 RESID 61 (L): H 8.425 8.425 8.434 -0.009 RESID 62 (T): N 115.786 115.786 114.437 1.349 RESID 62 (T): HA 3.771 3.771 3.955 -0.184 RESID 62 (T): C 175.988 175.988 176.443 -0.455 RESID 62 (T): CA 67.649 67.649 66.622 1.027 RESID 62 (T): CB 68.848 68.848 68.263 0.585 RESID 62 (T): H 8.340 8.340 8.445 -0.105 RESID 63 (R): N 122.111 122.111 121.950 0.161 RESID 63 (R): HA 3.989 3.989 3.957 0.032 RESID 63 (R): C 179.715 179.715 177.833 1.882 RESID 63 (R): CA 60.086 60.086 59.848 0.238 RESID 63 (R): CB 29.811 29.811 30.184 -0.373 RESID 63 (R): H 8.024 8.024 8.428 -0.404 RESID 64 (K): N 120.824 120.824 120.015 0.809 RESID 64 (K): HA 3.854 3.854 4.118 -0.264 RESID 64 (K): C 178.707 178.707 179.277 -0.570 RESID 64 (K): CA 60.555 60.555 59.577 0.978 RESID 64 (K): CB 33.178 33.178 32.309 0.869 RESID 64 (K): H 8.130 8.130 7.666 0.464 RESID 65 (L): N 118.497 118.497 115.857 2.640 RESID 65 (L): HA 3.969 3.969 4.109 -0.140 RESID 65 (L): C 179.023 179.023 178.949 0.074 RESID 65 (L): CA 57.281 57.281 57.542 -0.262 RESID 65 (L): CB 42.390 42.390 41.404 0.986 RESID 65 (L): H 8.108 8.108 7.823 0.285 RESID 66 (R): N 119.000 119.000 118.020 0.980 RESID 66 (R): HA 4.214 4.214 4.138 0.076 RESID 66 (R): C 178.064 178.064 178.358 -0.294 RESID 66 (R): CA 58.224 58.224 59.055 -0.831 RESID 66 (R): CB 30.623 30.623 30.665 -0.042 RESID 66 (R): H 8.102 8.102 8.092 0.010 RESID 67 (T): N 109.849 109.849 109.753 0.096 RESID 67 (T): HA 4.313 4.313 4.447 -0.134 RESID 67 (T): C 175.834 175.834 175.269 0.565 RESID 67 (T): CA 62.681 62.681 61.727 0.954 RESID 67 (T): CB 70.768 70.768 69.930 0.838 RESID 67 (T): H 7.956 7.956 8.158 -0.202 RESID 68 (G): N 110.673 110.673 110.833 -0.160 RESID 68 (G): C 173.968 173.968 173.545 0.423 RESID 68 (G): CA 46.030 46.030 45.062 0.968 RESID 68 (G): H 8.016 8.016 7.950 0.066 RESID 69 (D): N 121.490 121.490 120.464 1.026 RESID 69 (D): HA 4.655 4.655 4.788 -0.133 RESID 69 (D): C 175.983 175.983 176.161 -0.178 RESID 69 (D): CA 53.855 53.855 53.499 0.356 RESID 69 (D): CB 40.646 40.646 40.698 -0.052 RESID 69 (D): H 8.048 8.048 7.833 0.215 RESID 70 (L): N 120.838 120.838 126.038 -5.200 RESID 70 (L): HA 4.139 4.139 4.465 -0.326 RESID 70 (L): C 177.530 177.530 177.570 -0.040 RESID 70 (L): CA 55.280 55.280 54.316 0.964 RESID 70 (L): CB 42.136 42.136 42.744 -0.608 RESID 70 (L): H 7.988 7.988 7.833 0.155 RESID 71 (G): N 108.059 108.059 107.114 0.945 RESID 71 (G): C 173.936 173.936 174.582 -0.646 RESID 71 (G): CA 45.558 45.558 45.578 -0.020 RESID 71 (G): H 8.341 8.341 8.386 -0.045 RESID 72 (I): N 121.037 121.037 122.244 -1.207 RESID 72 (I): HA 4.394 4.394 4.349 0.045 RESID 72 (I): C 174.227 174.227 174.102 0.125 RESID 72 (I): CA 58.539 58.539 58.500 0.039 RESID 72 (I): CB 38.810 38.810 39.298 -0.488 RESID 72 (I): H 7.793 7.793 7.783 0.010 RESID 73 (P): HA 4.622 4.622 4.623 -0.001 RESID 73 (P): CA 61.640 61.640 61.744 -0.104 RESID 73 (P): CB 31.104 31.104 31.365 -0.261 RESID 74 (P): HA 4.372 4.372 4.479 -0.107 RESID 74 (P): C 176.423 176.423 175.665 0.758 RESID 74 (P): CA 63.041 63.041 62.999 0.042 RESID 74 (P): CB 32.030 32.030 32.171 -0.141 RESID 75 (N): N 119.550 119.550 121.088 -1.538 RESID 75 (N): HA 4.929 4.929 4.928 0.001 RESID 75 (N): C 174.066 174.066 174.945 -0.879 RESID 75 (N): CA 51.151 51.151 50.080 1.071 RESID 75 (N): CB 38.924 38.924 39.024 -0.100 RESID 75 (N): H 8.422 8.422 8.317 0.105 RESID 76 (P): HA 4.293 4.293 4.363 -0.070 RESID 76 (P): C 177.322 177.322 177.494 -0.172 RESID 76 (P): CA 64.384 64.384 64.437 -0.053 RESID 76 (P): CB 32.236 32.236 32.022 0.214 RESID 77 (E): N 118.523 118.523 117.424 1.099 RESID 77 (E): HA 4.176 4.176 4.220 -0.044 RESID 77 (E): C 176.403 176.403 177.342 -0.939 RESID 77 (E): CA 56.977 56.977 57.901 -0.924 RESID 77 (E): CB 29.860 29.860 28.663 1.197 RESID 77 (E): H 8.426 8.426 8.600 -0.174 RESID 78 (D): N 120.581 120.581 118.632 1.949 RESID 78 (D): HA 4.543 4.543 4.562 -0.019 RESID 78 (D): C 176.085 176.085 176.205 -0.120 RESID 78 (D): CA 54.544 54.544 55.002 -0.458 RESID 78 (D): CB 41.239 41.239 41.895 -0.656 RESID 78 (D): H 7.941 7.941 7.658 0.283 RESID 79 (R): N 121.043 121.043 117.291 3.752 RESID 79 (R): HA 4.325 4.325 3.993 0.332 RESID 79 (R): C 176.123 176.123 175.160 0.963 RESID 79 (R): CA 55.927 55.927 56.432 -0.505 RESID 79 (R): CB 30.650 30.650 27.623 3.027 RESID 79 (R): H 8.066 8.066 7.643 0.423 RESID 80 (S): N 118.338 118.338 115.591 2.747 RESID 80 (S): HA 4.672 4.672 4.520 0.152 RESID 80 (S): C 172.577 172.577 174.389 -1.812 RESID 80 (S): CA 56.564 56.564 57.189 -0.625 RESID 80 (S): CB 63.415 63.415 63.504 -0.089 RESID 80 (S): H 8.281 8.281 8.133 0.148 RESID 81 (P): HA 4.420 4.420 4.509 -0.089 RESID 81 (P): C 176.727 176.727 176.127 0.600 RESID 81 (P): CA 63.263 63.263 62.857 0.406 RESID 81 (P): CB 32.052 32.052 32.373 -0.321 RESID 82 (S): N 117.341 117.341 116.802 0.539 RESID 82 (S): HA 4.693 4.693 4.798 -0.105 RESID 82 (S): C 172.803 172.803 172.488 0.315 RESID 82 (S): CA 56.288 56.288 55.686 0.602 RESID 82 (S): CB 63.500 63.500 63.798 -0.298 RESID 82 (S): H 8.280 8.280 8.329 -0.049 RESID 83 (P): HA 4.311 4.311 4.642 -0.331 RESID 83 (P): C 176.273 176.273 175.895 0.378 RESID 83 (P): CA 63.115 63.115 62.358 0.757 RESID 83 (P): CB 32.099 32.099 32.426 -0.327 RESID 84 (E): N 122.213 122.213 122.684 -0.471 RESID 84 (E): HA 4.493 4.493 4.428 0.065 RESID 84 (E): C 174.546 174.546 174.863 -0.317 RESID 84 (E): CA 54.529 54.529 53.873 0.656 RESID 84 (E): CB 29.938 29.938 29.399 0.538 RESID 84 (E): H 8.230 8.230 8.458 -0.228 RESID 85 (P): HA 4.415 4.415 4.362 0.053 RESID 85 (P): C 176.024 176.024 175.463 0.561 RESID 85 (P): CA 63.242 63.242 62.653 0.589 RESID 85 (P): CB 32.189 32.189 32.197 -0.008 RESID 86 (I): N 120.281 120.281 121.593 -1.312 RESID 86 (I): HA 4.062 4.062 4.005 0.057 RESID 86 (I): C 175.419 175.419 175.371 0.048 RESID 86 (I): CA 61.029 61.029 60.085 0.944 RESID 86 (I): CB 39.258 39.258 39.317 -0.059 RESID 86 (I): H 7.980 7.980 7.966 0.014 RESID 87 (Y): N 123.089 123.089 125.812 -2.723 RESID 87 (Y): HA 4.817 4.817 5.088 -0.271 RESID 87 (Y): C 175.920 175.920 176.296 -0.376 RESID 87 (Y): CA 57.197 57.197 57.156 0.041 RESID 87 (Y): CB 40.178 40.178 39.839 0.339 RESID 87 (Y): H 8.194 8.194 8.445 -0.251 RESID 88 (N): N 120.117 120.117 119.981 0.136 RESID 88 (N): HA 4.745 4.745 4.884 -0.139 RESID 88 (N): C 176.275 176.275 176.904 -0.629 RESID 88 (N): CA 52.286 52.286 52.728 -0.442 RESID 88 (N): CB 39.082 39.082 39.527 -0.445 RESID 88 (N): H 8.386 8.386 8.628 -0.242 RESID 89 (S): N 115.826 115.826 117.044 -1.218 RESID 89 (S): HA 4.248 4.248 4.294 -0.046 RESID 89 (S): C 175.066 175.066 174.850 0.216 RESID 89 (S): CA 60.012 60.012 60.935 -0.923 RESID 89 (S): CB 63.400 63.400 62.841 0.559 RESID 89 (S): H 8.371 8.371 8.676 -0.305 RESID 90 (E): N 121.062 121.062 119.154 1.908 RESID 90 (E): HA 4.278 4.278 4.327 -0.049 RESID 90 (E): C 176.936 176.936 176.465 0.471 RESID 90 (E): CA 56.781 56.781 56.139 0.642 RESID 90 (E): CB 30.063 30.063 29.197 0.866 RESID 90 (E): H 8.018 8.018 8.117 -0.099 RESID 91 (G): N 108.499 108.499 108.905 -0.406 RESID 91 (G): C 174.115 174.115 173.851 0.264 RESID 91 (G): CA 45.744 45.744 45.071 0.673 RESID 91 (G): H 8.199 8.199 8.174 0.025 RESID 92 (K): N 120.638 120.638 120.336 0.302 RESID 92 (K): HA 4.309 4.309 4.454 -0.145 RESID 92 (K): C 176.453 176.453 175.264 1.189 RESID 92 (K): CA 55.856 55.856 55.867 -0.011 RESID 92 (K): CB 33.109 33.109 33.859 -0.750 RESID 92 (K): H 7.956 7.956 7.795 0.161 RESID 93 (R): N 122.999 122.999 124.511 -1.512 RESID 93 (R): HA 4.191 4.191 4.378 -0.187 RESID 93 (R): C 176.325 176.325 174.651 1.674 RESID 93 (R): CA 56.382 56.382 55.742 0.640 RESID 93 (R): CB 30.656 30.656 32.013 -1.357 RESID 93 (R): H 8.403 8.403 8.742 -0.339 RESID 94 (L): N 124.100 124.100 122.092 2.008 RESID 94 (L): HA 4.263 4.263 4.616 -0.353 RESID 94 (L): C 176.993 176.993 175.289 1.704 RESID 94 (L): CA 55.034 55.034 54.767 0.267 RESID 94 (L): CB 42.941 42.941 42.460 0.481 RESID 94 (L): H 8.283 8.283 8.452 -0.169 RESID 95 (N): N 119.593 119.593 116.807 2.786 RESID 95 (N): HA 4.747 4.747 5.275 -0.528 RESID 95 (N): C 175.598 175.598 174.427 1.171 RESID 95 (N): CA 52.680 52.680 52.472 0.208 RESID 95 (N): CB 38.723 38.723 41.676 -2.953 RESID 95 (N): H 8.460 8.460 7.798 0.662 RESID 96 (T): N 114.100 114.100 115.226 -1.126 RESID 96 (T): HA 4.226 4.226 4.542 -0.316 RESID 96 (T): C 175.186 175.186 175.207 -0.021 RESID 96 (T): CA 62.203 62.203 63.718 -1.516 RESID 96 (T): CB 69.880 69.880 70.815 -0.935 RESID 96 (T): H 8.031 8.031 9.461 -1.430 RESID 97 (R): N 122.587 122.587 123.076 -0.489 RESID 97 (R): HA 4.113 4.113 4.165 -0.052 RESID 97 (R): C 177.938 177.938 177.826 0.112 RESID 97 (R): CA 58.412 58.412 59.498 -1.086 RESID 97 (R): CB 30.297 30.297 29.922 0.375 RESID 97 (R): H 8.502 8.502 8.845 -0.343 RESID 98 (E): N 121.548 121.548 120.456 1.092 RESID 98 (E): HA 4.017 4.017 4.052 -0.035 RESID 98 (E): C 177.113 177.113 178.820 -1.707 RESID 98 (E): CA 58.680 58.680 60.008 -1.328 RESID 98 (E): CB 29.666 29.666 28.707 0.959 RESID 98 (E): H 8.517 8.517 8.373 0.144 RESID 99 (F): N 121.388 121.388 120.066 1.322 RESID 99 (F): HA 4.322 4.322 4.272 0.050 RESID 99 (F): C 177.070 177.070 177.331 -0.261 RESID 99 (F): CA 60.075 60.075 61.135 -1.060 RESID 99 (F): CB 39.486 39.486 39.149 0.337 RESID 99 (F): H 8.176 8.176 8.241 -0.065 RESID 100 (R): N 120.211 120.211 119.480 0.731 RESID 100 (R): C 178.159 178.159 178.720 -0.561 RESID 100 (R): CA 58.533 58.533 60.070 -1.537 RESID 100 (R): CB 30.588 30.588 30.210 0.378 RESID 100 (R): H 8.377 8.377 8.254 0.123 RESID 101 (T): N 115.416 115.416 116.494 -1.078 RESID 101 (T): HA 4.022 4.022 3.988 0.034 RESID 101 (T): C 175.301 175.301 176.433 -1.132 RESID 101 (T): CA 65.141 65.141 66.531 -1.390 RESID 101 (T): CB 69.305 69.305 68.668 0.637 RESID 101 (T): H 7.992 7.992 8.107 -0.115 RESID 102 (R): N 122.212 122.212 121.692 0.520 RESID 102 (R): HA 4.307 4.307 3.981 0.326 RESID 102 (R): C 177.644 177.644 178.167 -0.523 RESID 102 (R): CA 60.611 60.611 59.399 1.212 RESID 102 (R): CB 29.808 29.808 30.309 -0.501 RESID 102 (R): H 8.369 8.369 8.255 0.114 RESID 103 (K): N 117.591 117.591 119.487 -1.896 RESID 103 (K): HA 3.960 3.960 3.884 0.076 RESID 103 (K): C 178.913 178.913 178.656 0.257 RESID 103 (K): CA 59.050 59.050 58.432 0.618 RESID 103 (K): CB 32.141 32.141 31.602 0.539 RESID 103 (K): H 7.941 7.941 8.233 -0.292 RESID 104 (K): N 119.769 119.769 120.103 -0.334 RESID 104 (K): HA 4.146 4.146 4.054 0.092 RESID 104 (K): C 179.377 179.377 178.879 0.498 RESID 104 (K): CA 58.979 58.979 58.764 0.214 RESID 104 (K): CB 32.191 32.191 31.627 0.564 RESID 104 (K): H 7.615 7.615 7.502 0.113 RESID 105 (L): N 120.500 120.500 119.038 1.462 RESID 105 (L): HA 4.117 4.117 4.208 -0.091 RESID 105 (L): C 179.481 179.481 179.494 -0.013 RESID 105 (L): CA 58.261 58.261 57.810 0.451 RESID 105 (L): CB 42.004 42.004 41.529 0.475 RESID 105 (L): H 8.057 8.057 7.811 0.246 RESID 106 (E): N 118.803 118.803 119.025 -0.222 RESID 106 (E): HA 3.989 3.989 3.921 0.068 RESID 106 (E): C 180.577 180.577 179.225 1.352 RESID 106 (E): CA 59.810 59.810 59.794 0.016 RESID 106 (E): CB 30.009 30.009 29.316 0.693 RESID 106 (E): H 8.652 8.652 8.254 0.398 RESID 107 (E): N 122.396 122.396 119.170 3.226 RESID 107 (E): HA 4.106 4.106 4.348 -0.242 RESID 107 (E): C 178.457 178.457 179.322 -0.865 RESID 107 (E): CA 59.826 59.826 58.396 1.430 RESID 107 (E): CB 29.562 29.562 29.183 0.379 RESID 107 (E): H 8.281 8.281 8.305 -0.024 RESID 108 (E): N 120.976 120.976 120.359 0.617 RESID 108 (E): HA 4.092 4.092 3.984 0.108 RESID 108 (E): C 179.343 179.343 178.998 0.345 RESID 108 (E): CA 59.696 59.696 59.353 0.343 RESID 108 (E): CB 29.570 29.570 29.481 0.089 RESID 108 (E): H 8.321 8.321 8.435 -0.114 RESID 109 (R): N 118.559 118.559 119.711 -1.152 RESID 109 (R): HA 3.792 3.792 3.890 -0.098 RESID 109 (R): C 177.178 177.178 177.827 -0.649 RESID 109 (R): CA 60.483 60.483 59.717 0.766 RESID 109 (R): CB 30.149 30.149 30.185 -0.036 RESID 109 (R): H 8.594 8.594 8.145 0.449 RESID 110 (H): N 119.632 119.632 118.754 0.878 RESID 110 (H): HA 4.341 4.341 3.971 0.370 RESID 110 (H): C 177.578 177.578 177.539 0.039 RESID 110 (H): CA 60.617 60.617 58.942 1.675 RESID 110 (H): CB 30.509 30.509 29.910 0.600 RESID 110 (H): H 8.465 8.465 8.425 0.040 RESID 111 (N): N 119.587 119.587 118.328 1.259 RESID 111 (N): HA 4.278 4.278 4.384 -0.106 RESID 111 (N): C 178.630 178.630 177.727 0.903 RESID 111 (N): CA 56.281 56.281 56.028 0.253 RESID 111 (N): CB 37.695 37.695 38.200 -0.505 RESID 111 (N): H 8.323 8.323 8.391 -0.068 RESID 112 (L): N 122.320 122.320 120.303 2.017 RESID 112 (L): HA 4.116 4.116 4.008 0.108 RESID 112 (L): C 178.539 178.539 178.881 -0.342 RESID 112 (L): CA 57.979 57.979 57.668 0.311 RESID 112 (L): CB 42.594 42.594 41.798 0.796 RESID 112 (L): H 7.966 7.966 7.551 0.415 RESID 113 (I): N 121.495 121.495 120.496 0.999 RESID 113 (I): HA 3.236 3.236 3.787 -0.551 RESID 113 (I): C 176.959 176.959 178.344 -1.385 RESID 113 (I): CA 66.054 66.054 64.630 1.424 RESID 113 (I): CB 37.603 37.603 36.352 1.251 RESID 113 (I): H 8.472 8.472 8.721 -0.249 RESID 114 (T): N 115.066 115.066 116.011 -0.945 RESID 114 (T): HA 3.718 3.718 3.962 -0.244 RESID 114 (T): C 176.559 176.559 176.469 0.090 RESID 114 (T): CA 66.700 66.700 67.402 -0.702 RESID 114 (T): CB 68.759 68.759 68.393 0.366 RESID 114 (T): H 8.075 8.075 8.344 -0.269 RESID 115 (E): N 123.259 123.259 122.156 1.103 RESID 115 (E): HA 3.932 3.932 4.053 -0.121 RESID 115 (E): C 178.191 178.191 178.580 -0.389 RESID 115 (E): CA 59.340 59.340 59.215 0.125 RESID 115 (E): CB 29.399 29.399 29.644 -0.245 RESID 115 (E): H 7.368 7.368 7.567 -0.199 RESID 116 (M): N 119.844 119.844 119.932 -0.088 RESID 116 (M): HA 4.014 4.014 4.011 0.003 RESID 116 (M): C 177.888 177.888 178.272 -0.384 RESID 116 (M): CA 57.183 57.183 57.145 0.038 RESID 116 (M): CB 32.126 32.126 31.725 0.401 RESID 116 (M): H 8.373 8.373 8.368 0.005 RESID 117 (V): N 117.572 117.572 118.953 -1.381 RESID 117 (V): HA 3.896 3.896 4.202 -0.306 RESID 117 (V): C 177.567 177.567 178.168 -0.601 RESID 117 (V): CA 64.870 64.870 66.505 -1.635 RESID 117 (V): CB 32.002 32.002 30.807 1.195 RESID 117 (V): H 8.279 8.279 8.749 -0.470 RESID 118 (A): N 120.560 120.560 121.429 -0.869 RESID 118 (A): HA 4.136 4.136 4.167 -0.031 RESID 118 (A): C 179.595 179.595 179.534 0.061 RESID 118 (A): CA 54.103 54.103 54.675 -0.572 RESID 118 (A): CB 18.250 18.250 18.692 -0.442 RESID 118 (A): H 7.074 7.074 7.332 -0.258 RESID 119 (L): N 117.987 117.987 118.712 -0.725 RESID 119 (L): HA 4.140 4.140 4.092 0.048 RESID 119 (L): C 177.863 177.863 177.937 -0.074 RESID 119 (L): CA 56.672 56.672 56.464 0.208 RESID 119 (L): CB 43.234 43.234 42.692 0.542 RESID 119 (L): H 7.525 7.525 7.872 -0.347 RESID 120 (N): N 115.338 115.338 115.714 -0.376 RESID 120 (N): HA 5.018 5.018 5.135 -0.117 RESID 120 (N): C 172.510 172.510 174.050 -1.540 RESID 120 (N): CA 50.101 50.101 50.022 0.079 RESID 120 (N): CB 39.305 39.305 40.029 -0.724 RESID 120 (N): H 8.467 8.467 8.286 0.181 RESID 121 (P): HA 4.656 4.656 4.492 0.164 RESID 121 (P): C 177.020 177.020 176.908 0.112 RESID 121 (P): CA 64.298 64.298 64.303 -0.006 RESID 121 (P): CB 32.299 32.299 32.252 0.047 RESID 122 (D): N 115.744 115.744 118.237 -2.493 RESID 122 (D): HA 4.669 4.669 4.642 0.027 RESID 122 (D): C 176.004 176.004 176.160 -0.156 RESID 122 (D): CA 54.366 54.366 53.939 0.427 RESID 122 (D): CB 41.324 41.324 41.505 -0.181 RESID 122 (D): H 7.600 7.600 8.482 -0.882 RESID 123 (F): N 122.722 122.722 122.384 0.338 RESID 123 (F): HA 4.135 4.135 4.371 -0.236 RESID 123 (F): C 173.954 173.954 174.703 -0.749 RESID 123 (F): CA 58.993 58.993 58.406 0.587 RESID 123 (F): CB 39.596 39.596 39.776 -0.180 RESID 123 (F): H 7.940 7.940 7.498 0.442 RESID 124 (K): N 129.400 129.400 128.811 0.589 RESID 124 (K): HA 4.559 4.559 4.421 0.138 RESID 124 (K): C 172.622 172.622 173.891 -1.269 RESID 124 (K): CA 51.815 51.815 52.381 -0.566 RESID 124 (K): CB 32.581 32.581 31.420 1.161 RESID 124 (K): H 7.602 7.602 8.209 -0.607 RESID 125 (P): HA 4.089 4.089 4.143 -0.054 RESID 125 (P): CA 60.996 60.996 61.558 -0.562 RESID 125 (P): CB 31.067 31.067 30.739 0.328 RESID 126 (P): HA 4.374 4.374 4.404 -0.030 RESID 126 (P): C 177.630 177.630 177.700 -0.070 RESID 126 (P): CA 62.813 62.813 62.774 0.039 RESID 126 (P): CB 32.321 32.321 32.257 0.064 RESID 127 (A): N 123.830 123.830 123.069 0.761 RESID 127 (A): HA 4.058 4.058 4.129 -0.071 RESID 127 (A): C 177.641 177.641 177.768 -0.127 RESID 127 (A): CA 54.602 54.602 53.987 0.615 RESID 127 (A): CB 18.849 18.849 18.836 0.013 RESID 127 (A): H 8.630 8.630 8.555 0.075 RESID 128 (D): N 112.924 112.924 115.848 -2.924 RESID 128 (D): HA 4.451 4.451 4.586 -0.135 RESID 128 (D): C 175.724 175.724 175.868 -0.144 RESID 128 (D): CA 53.604 53.604 55.038 -1.434 RESID 128 (D): CB 40.418 40.418 40.966 -0.548 RESID 128 (D): H 8.335 8.335 8.188 0.147 RESID 129 (Y): N 121.114 121.114 122.406 -1.292 RESID 129 (Y): HA 4.362 4.362 4.436 -0.074 RESID 129 (Y): C 174.190 174.190 174.298 -0.108 RESID 129 (Y): CA 58.412 58.412 58.268 0.144 RESID 129 (Y): CB 39.059 39.059 38.984 0.075 RESID 129 (Y): H 7.600 7.600 7.593 0.007 RESID 130 (K): N 129.875 129.875 129.416 0.459 RESID 130 (K): HA 4.318 4.318 4.443 -0.125 RESID 130 (K): C 172.314 172.314 173.965 -1.651 RESID 130 (K): CA 52.570 52.570 52.012 0.558 RESID 130 (K): CB 33.663 33.663 31.767 1.896 RESID 130 (K): H 7.695 7.695 8.226 -0.531 RESID 131 (P): HA 4.277 4.277 4.045 0.232 RESID 131 (P): CA 61.058 61.058 61.355 -0.297 RESID 131 (P): CB 30.852 30.852 31.142 -0.290 RESID 132 (P): HA 4.244 4.244 4.500 -0.256 RESID 132 (P): C 176.459 176.459 177.015 -0.556 RESID 132 (P): CA 62.874 62.874 62.242 0.632 RESID 132 (P): CB 32.047 32.047 32.635 -0.588 RESID 133 (A): N 124.170 124.170 122.893 1.277 RESID 133 (A): HA 4.250 4.250 4.345 -0.095 RESID 133 (A): C 177.870 177.870 178.454 -0.584 RESID 133 (A): CA 52.508 52.508 53.406 -0.898 RESID 133 (A): CB 19.303 19.303 18.997 0.306 RESID 133 (A): H 8.311 8.311 8.442 -0.131 RESID 134 (T): N 113.807 113.807 111.284 2.523 RESID 134 (T): HA 4.228 4.228 4.290 -0.062 RESID 134 (T): C 174.282 174.282 175.722 -1.440 RESID 134 (T): CA 62.127 62.127 63.785 -1.659 RESID 134 (T): CB 69.870 69.870 68.810 1.060 RESID 134 (T): H 8.019 8.019 7.775 0.244 RESID 135 (R): N 124.165 124.165 122.703 1.462 RESID 135 (R): HA 4.349 4.349 4.298 0.051 RESID 135 (R): C 176.217 176.217 178.359 -2.142 RESID 135 (R): CA 55.993 55.993 56.720 -0.727 RESID 135 (R): CB 30.992 30.992 30.321 0.671 RESID 135 (R): H 8.300 8.300 8.281 0.019 RESID 136 (V): N 122.157 122.157 117.226 4.931 RESID 136 (V): HA 4.070 4.070 3.573 0.497 RESID 136 (V): C 176.180 176.180 175.428 0.752 RESID 136 (V): CA 61.937 61.937 64.215 -2.278 RESID 136 (V): CB 32.747 32.747 31.306 1.441 RESID 136 (V): H 8.233 8.233 8.596 -0.363 RESID 137 (S): N 118.837 118.837 115.740 3.097 RESID 137 (S): HA 4.416 4.416 4.143 0.273 RESID 137 (S): C 174.258 174.258 174.528 -0.270 RESID 137 (S): CA 58.341 58.341 58.926 -0.585 RESID 137 (S): CB 63.900 63.900 62.577 1.323 RESID 137 (S): H 8.264 8.264 8.245 0.019 RESID 138 (D): N 122.871 122.871 119.413 3.458 RESID 138 (D): HA 4.537 4.537 4.504 0.033 RESID 138 (D): C 176.053 176.053 176.662 -0.609 RESID 138 (D): CA 54.489 54.489 55.087 -0.598 RESID 138 (D): CB 41.148 41.148 41.284 -0.136 RESID 138 (D): H 8.249 8.249 8.592 -0.343 RESID 139 (K): N 120.944 120.944 121.091 -0.147 RESID 139 (K): HA 4.260 4.260 4.396 -0.136 RESID 139 (K): C 176.343 176.343 176.318 0.025 RESID 139 (K): CA 56.261 56.261 55.722 0.539 RESID 139 (K): CB 33.077 33.077 32.222 0.855 RESID 139 (K): H 8.084 8.084 7.970 0.114 RESID 140 (V): N 121.670 121.670 121.022 0.648 RESID 140 (V): HA 4.012 4.012 4.477 -0.465 RESID 140 (V): C 175.842 175.842 175.944 -0.102 RESID 140 (V): CA 62.442 62.442 61.447 0.995 RESID 140 (V): CB 32.867 32.867 33.571 -0.704 RESID 140 (V): H 8.025 8.025 8.237 -0.212 RESID 141 (M): N 124.839 124.839 122.488 2.351 RESID 141 (M): HA 4.453 4.453 4.838 -0.385 RESID 141 (M): C 175.562 175.562 175.558 0.004 RESID 141 (M): CA 55.349 55.349 55.718 -0.369 RESID 141 (M): CB 32.993 32.993 33.369 -0.376 RESID 141 (M): H 8.364 8.364 8.316 0.048 RESID 142 (I): N 124.515 124.515 126.190 -1.675 RESID 142 (I): HA 4.428 4.428 4.487 -0.059 RESID 142 (I): C 174.331 174.331 173.915 0.416 RESID 142 (I): CA 58.404 58.404 58.587 -0.184 RESID 142 (I): CB 38.755 38.755 38.953 -0.197 RESID 142 (I): H 8.093 8.093 8.441 -0.348 RESID 143 (P): HA 4.350 4.350 4.565 -0.215 RESID 143 (P): C 176.623 176.623 176.182 0.441 RESID 143 (P): CA 63.415 63.415 62.277 1.138 RESID 143 (P): CB 32.233 32.233 32.218 0.015 RESID 144 (Q): N 121.557 121.557 121.263 0.294 RESID 144 (Q): HA 4.306 4.306 4.386 -0.080 RESID 144 (Q): C 174.751 174.751 175.478 -0.727 RESID 144 (Q): CA 55.671 55.671 55.323 0.348 RESID 144 (Q): CB 30.118 30.118 28.947 1.171 RESID 144 (Q): H 8.392 8.392 8.439 -0.047 N HA C CA CB H RESID 27 (M): 1.753 -0.483 0.487 1.108 -1.182 0.405 RESID 28 (E): 2.251 -0.214 0.090 0.817 0.021 -0.120 RESID 29 (Q): 1.625 -0.123 -0.577 0.856 0.279 -0.111 RESID 30 (K): -0.641 0.102 -0.065 -0.018 0.504 -0.139 RESID 31 (T): -1.372 0.125 -0.159 -0.640 0.725 -0.146 RESID 32 (V): -1.837 -0.262 1.080 1.453 -0.741 -0.260 RESID 33 (I): -1.391 -0.108 -0.091 1.358 0.791 0.020 RESID 34 (P): ----- -0.182 -0.549 0.214 0.227 ----- RESID 35 (G): -2.106 ----- -0.098 0.351 ----- -0.290 RESID 36 (M): 0.711 -0.153 0.601 1.089 -1.190 0.437 RESID 37 (P): ----- -0.174 0.559 0.623 0.334 ----- RESID 38 (T): 2.204 -0.145 -1.151 1.182 0.116 0.070 RESID 39 (V): -0.662 0.038 -0.130 -0.783 0.991 -0.546 RESID 40 (I): -1.207 0.078 -0.825 -0.417 0.154 0.069 RESID 41 (P): ----- -0.168 ----- 0.289 0.039 ----- RESID 42 (P): ----- -0.050 0.124 -0.043 0.264 ----- RESID 43 (G): -0.565 ----- 0.875 0.879 ----- -0.179 RESID 44 (L): -1.002 0.024 1.956 0.289 -0.372 0.394 RESID 45 (T): 1.497 -0.207 -0.430 0.966 0.102 0.298 RESID 46 (R): -0.076 -0.144 1.171 0.163 0.296 -0.068 RESID 47 (E): -1.376 -0.058 0.380 0.937 0.582 0.467 RESID 48 (Q): -0.321 -0.019 1.111 -0.300 1.380 -0.228 RESID 49 (E): 0.940 -0.062 -1.192 -0.097 0.297 0.045 RESID 50 (R): 0.296 0.003 -1.035 -0.099 -0.314 -0.318 RESID 51 (A): -3.164 -0.091 -0.490 0.229 -0.038 -0.234 RESID 52 (Y): -0.734 -0.085 -0.163 -0.079 0.118 -0.105 RESID 53 (I): -0.580 0.408 0.632 -1.528 0.295 -0.563 RESID 54 (V): 1.781 -0.224 -0.090 0.670 -0.230 0.039 RESID 55 (Q): -0.089 -0.196 0.231 0.920 -0.317 0.671 RESID 56 (L): 0.689 -0.037 1.162 0.487 0.437 -0.010 RESID 57 (Q): 1.558 0.139 0.383 0.549 0.822 0.420 RESID 58 (I): 0.048 -0.130 1.466 1.124 0.484 0.243 RESID 59 (E): 3.582 0.112 0.286 0.446 0.578 -0.228 RESID 60 (D): -0.088 0.085 -0.237 0.866 1.147 0.175 RESID 61 (L): -1.317 0.004 -0.242 0.347 0.663 -0.009 RESID 62 (T): 1.349 -0.184 -0.455 1.027 0.585 -0.105 RESID 63 (R): 0.161 0.032 1.882 0.238 -0.373 -0.404 RESID 64 (K): 0.809 -0.264 -0.570 0.978 0.869 0.464 RESID 65 (L): 2.640 -0.140 0.074 -0.262 0.986 0.285 RESID 66 (R): 0.980 0.076 -0.294 -0.831 -0.042 0.010 RESID 67 (T): 0.096 -0.134 0.565 0.954 0.838 -0.202 RESID 68 (G): -0.160 ----- 0.423 0.968 ----- 0.066 RESID 69 (D): 1.026 -0.133 -0.178 0.356 -0.052 0.215 RESID 70 (L): -5.200 -0.326 -0.040 0.964 -0.608 0.155 RESID 71 (G): 0.945 ----- -0.646 -0.020 ----- -0.045 RESID 72 (I): -1.207 0.045 0.125 0.039 -0.488 0.010 RESID 73 (P): ----- -0.001 ----- -0.104 -0.261 ----- RESID 74 (P): ----- -0.107 0.758 0.042 -0.141 ----- RESID 75 (N): -1.538 0.001 -0.879 1.071 -0.100 0.105 RESID 76 (P): ----- -0.070 -0.172 -0.053 0.214 ----- RESID 77 (E): 1.099 -0.044 -0.939 -0.924 1.197 -0.174 RESID 78 (D): 1.949 -0.019 -0.120 -0.458 -0.656 0.283 RESID 79 (R): 3.752 0.332 0.963 -0.505 3.027 0.423 RESID 80 (S): 2.747 0.152 -1.812 -0.625 -0.089 0.148 RESID 81 (P): ----- -0.089 0.600 0.406 -0.321 ----- RESID 82 (S): 0.539 -0.105 0.315 0.602 -0.298 -0.049 RESID 83 (P): ----- -0.331 0.378 0.757 -0.327 ----- RESID 84 (E): -0.471 0.065 -0.317 0.656 0.538 -0.228 RESID 85 (P): ----- 0.053 0.561 0.589 -0.008 ----- RESID 86 (I): -1.312 0.057 0.048 0.944 -0.059 0.014 RESID 87 (Y): -2.723 -0.271 -0.376 0.041 0.339 -0.251 RESID 88 (N): 0.136 -0.139 -0.629 -0.442 -0.445 -0.242 RESID 89 (S): -1.218 -0.046 0.216 -0.923 0.559 -0.305 RESID 90 (E): 1.908 -0.049 0.471 0.642 0.866 -0.099 RESID 91 (G): -0.406 ----- 0.264 0.673 ----- 0.025 RESID 92 (K): 0.302 -0.145 1.189 -0.011 -0.750 0.161 RESID 93 (R): -1.512 -0.187 1.674 0.640 -1.357 -0.339 RESID 94 (L): 2.008 -0.353 1.704 0.267 0.481 -0.169 RESID 95 (N): 2.786 -0.528 1.171 0.208 -2.953 0.662 RESID 96 (T): -1.126 -0.316 -0.021 -1.516 -0.935 -1.430 RESID 97 (R): -0.489 -0.052 0.112 -1.086 0.375 -0.343 RESID 98 (E): 1.092 -0.035 -1.707 -1.328 0.959 0.144 RESID 99 (F): 1.322 0.050 -0.261 -1.060 0.337 -0.065 RESID 100 (R): 0.731 ----- -0.561 -1.537 0.378 0.123 RESID 101 (T): -1.078 0.034 -1.132 -1.390 0.637 -0.115 RESID 102 (R): 0.520 0.326 -0.523 1.212 -0.501 0.114 RESID 103 (K): -1.896 0.076 0.257 0.618 0.539 -0.292 RESID 104 (K): -0.334 0.092 0.498 0.214 0.564 0.113 RESID 105 (L): 1.462 -0.091 -0.013 0.451 0.475 0.246 RESID 106 (E): -0.222 0.068 1.352 0.016 0.693 0.398 RESID 107 (E): 3.226 -0.242 -0.865 1.430 0.379 -0.024 RESID 108 (E): 0.617 0.108 0.345 0.343 0.089 -0.114 RESID 109 (R): -1.152 -0.098 -0.649 0.766 -0.036 0.449 RESID 110 (H): 0.878 0.370 0.039 1.675 0.600 0.040 RESID 111 (N): 1.259 -0.106 0.903 0.253 -0.505 -0.068 RESID 112 (L): 2.017 0.108 -0.342 0.311 0.796 0.415 RESID 113 (I): 0.999 -0.551 -1.385 1.424 1.251 -0.249 RESID 114 (T): -0.945 -0.244 0.090 -0.702 0.366 -0.269 RESID 115 (E): 1.103 -0.121 -0.389 0.125 -0.245 -0.199 RESID 116 (M): -0.088 0.003 -0.384 0.038 0.401 0.005 RESID 117 (V): -1.381 -0.306 -0.601 -1.635 1.195 -0.470 RESID 118 (A): -0.869 -0.031 0.061 -0.572 -0.442 -0.258 RESID 119 (L): -0.725 0.048 -0.074 0.208 0.542 -0.347 RESID 120 (N): -0.376 -0.117 -1.540 0.079 -0.724 0.181 RESID 121 (P): ----- 0.164 0.112 -0.006 0.047 ----- RESID 122 (D): -2.493 0.027 -0.156 0.427 -0.181 -0.882 RESID 123 (F): 0.338 -0.236 -0.749 0.587 -0.180 0.442 RESID 124 (K): 0.589 0.138 -1.269 -0.566 1.161 -0.607 RESID 125 (P): ----- -0.054 ----- -0.562 0.328 ----- RESID 126 (P): ----- -0.030 -0.070 0.039 0.064 ----- RESID 127 (A): 0.761 -0.071 -0.127 0.615 0.013 0.075 RESID 128 (D): -2.924 -0.135 -0.144 -1.434 -0.548 0.147 RESID 129 (Y): -1.292 -0.074 -0.108 0.144 0.075 0.007 RESID 130 (K): 0.459 -0.125 -1.651 0.558 1.896 -0.531 RESID 131 (P): ----- 0.232 ----- -0.297 -0.290 ----- RESID 132 (P): ----- -0.256 -0.556 0.632 -0.588 ----- RESID 133 (A): 1.277 -0.095 -0.584 -0.898 0.306 -0.131 RESID 134 (T): 2.523 -0.062 -1.440 -1.659 1.060 0.244 RESID 135 (R): 1.462 0.051 -2.142 -0.727 0.671 0.019 RESID 136 (V): 4.931 0.497 0.752 -2.278 1.441 -0.363 RESID 137 (S): 3.097 0.273 -0.270 -0.585 1.323 0.019 RESID 138 (D): 3.458 0.033 -0.609 -0.598 -0.136 -0.343 RESID 139 (K): -0.147 -0.136 0.025 0.539 0.855 0.114 RESID 140 (V): 0.648 -0.465 -0.102 0.995 -0.704 -0.212 RESID 141 (M): 2.351 -0.385 0.004 -0.369 -0.376 0.048 RESID 142 (I): -1.675 -0.059 0.416 -0.184 -0.197 -0.348 RESID 143 (P): ----- -0.215 0.441 1.138 0.015 ----- RESID 144 (Q): 0.294 -0.080 -0.727 0.348 1.171 -0.047 DATA CS_STAT_INFO N RMS: 1.677 ppm Count: 103 Average Difference: -0.288 +/- 1.660 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 123 Average Difference: 0.049 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.779 ppm Count: 115 Average Difference: 0.043 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 119 Average Difference: -0.142 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 114 Average Difference: -0.194 +/- 0.731 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 103 Average Difference: 0.048 +/- 0.335 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 125.848 -1.763 RESID 26 (A): HA 4.292 4.292 4.664 -0.372 RESID 26 (A): C 177.101 177.101 177.317 -0.216 RESID 26 (A): CA 52.921 52.921 51.275 1.646 RESID 26 (A): CB 19.426 19.426 20.443 -1.017 RESID 26 (A): H 8.498 8.498 8.207 0.291 RESID 27 (M): N 119.630 119.630 122.570 -2.940 RESID 27 (M): HA 4.391 4.391 4.523 -0.132 RESID 27 (M): C 176.296 176.296 176.131 0.165 RESID 27 (M): CA 55.834 55.834 55.255 0.579 RESID 27 (M): CB 32.663 32.663 32.989 -0.326 RESID 27 (M): H 8.441 8.441 8.548 -0.107 RESID 28 (E): N 122.376 122.376 124.762 -2.386 RESID 28 (E): HA 4.214 4.214 4.295 -0.081 RESID 28 (E): C 176.310 176.310 176.265 0.045 RESID 28 (E): CA 56.819 56.819 56.833 -0.014 RESID 28 (E): CB 30.252 30.252 29.990 0.262 RESID 28 (E): H 8.336 8.336 8.757 -0.421 RESID 29 (Q): N 122.010 122.010 119.903 2.107 RESID 29 (Q): HA 4.291 4.291 4.271 0.020 RESID 29 (Q): C 175.765 175.765 175.478 0.287 RESID 29 (Q): CA 55.839 55.839 55.566 0.273 RESID 29 (Q): CB 29.559 29.559 29.323 0.236 RESID 29 (Q): H 8.347 8.347 7.850 0.497 RESID 30 (K): N 123.090 123.090 125.178 -2.088 RESID 30 (K): HA 4.336 4.336 4.219 0.117 RESID 30 (K): C 176.474 176.474 176.494 -0.020 RESID 30 (K): CA 56.391 56.391 55.924 0.467 RESID 30 (K): CB 32.993 32.993 32.199 0.794 RESID 30 (K): H 8.327 8.327 8.473 -0.146 RESID 31 (T): N 116.800 116.800 117.647 -0.847 RESID 31 (T): HA 4.273 4.273 4.226 0.047 RESID 31 (T): C 174.071 174.071 174.944 -0.873 RESID 31 (T): CA 62.103 62.103 62.394 -0.291 RESID 31 (T): CB 69.899 69.899 69.597 0.302 RESID 31 (T): H 8.160 8.160 8.343 -0.183 RESID 32 (V): N 124.108 124.108 125.799 -1.691 RESID 32 (V): HA 4.066 4.066 4.292 -0.226 RESID 32 (V): C 175.573 175.573 174.927 0.646 RESID 32 (V): CA 62.344 62.344 61.358 0.986 RESID 32 (V): CB 32.912 32.912 33.162 -0.250 RESID 32 (V): H 8.192 8.192 8.334 -0.142 RESID 33 (I): N 127.371 127.371 127.790 -0.419 RESID 33 (I): HA 4.424 4.424 4.558 -0.134 RESID 33 (I): C 174.335 174.335 173.923 0.412 RESID 33 (I): CA 58.394 58.394 57.042 1.352 RESID 33 (I): CB 38.799 38.799 37.237 1.562 RESID 33 (I): H 8.275 8.275 8.390 -0.115 RESID 34 (P): HA 4.303 4.303 4.421 -0.118 RESID 34 (P): C 177.261 177.261 177.552 -0.291 RESID 34 (P): CA 63.672 63.672 63.301 0.371 RESID 34 (P): CB 32.177 32.177 32.220 -0.043 RESID 35 (G): N 109.540 109.540 110.626 -1.086 RESID 35 (G): C 173.906 173.906 174.023 -0.117 RESID 35 (G): CA 45.270 45.270 44.900 0.370 RESID 35 (G): H 8.376 8.376 8.677 -0.301 RESID 36 (M): N 120.834 120.834 120.820 0.014 RESID 36 (M): HA 4.780 4.780 4.876 -0.096 RESID 36 (M): C 174.235 174.235 174.072 0.163 RESID 36 (M): CA 53.258 53.258 51.786 1.472 RESID 36 (M): CB 32.734 32.734 32.947 -0.213 RESID 36 (M): H 7.986 7.986 7.797 0.189 RESID 37 (P): HA 4.462 4.462 4.546 -0.084 RESID 37 (P): C 176.736 176.736 176.373 0.363 RESID 37 (P): CA 63.258 63.258 62.846 0.412 RESID 37 (P): CB 32.200 32.200 31.905 0.294 RESID 38 (T): N 115.642 115.642 118.761 -3.119 RESID 38 (T): HA 4.226 4.226 4.450 -0.224 RESID 38 (T): C 174.164 174.164 174.041 0.123 RESID 38 (T): CA 62.462 62.462 62.140 0.322 RESID 38 (T): CB 69.874 69.874 69.705 0.169 RESID 38 (T): H 8.189 8.189 8.289 -0.100 RESID 39 (V): N 123.700 123.700 125.823 -2.123 RESID 39 (V): HA 4.079 4.079 4.289 -0.210 RESID 39 (V): C 175.177 175.177 175.677 -0.500 RESID 39 (V): CA 61.991 61.991 61.537 0.454 RESID 39 (V): CB 32.898 32.898 33.308 -0.410 RESID 39 (V): H 8.036 8.036 8.442 -0.406 RESID 40 (I): N 127.780 127.780 127.913 -0.133 RESID 40 (I): HA 4.177 4.177 3.887 0.290 RESID 40 (I): C 173.894 173.894 174.636 -0.742 RESID 40 (I): CA 57.911 57.911 59.860 -1.949 RESID 40 (I): CB 38.633 38.633 37.739 0.894 RESID 40 (I): H 8.236 8.236 8.344 -0.108 RESID 41 (P): HA 4.491 4.491 4.677 -0.186 RESID 41 (P): CA 61.624 61.624 61.160 0.464 RESID 41 (P): CB 31.102 31.102 31.117 -0.015 RESID 42 (P): HA 4.255 4.255 4.304 -0.049 RESID 42 (P): C 177.721 177.721 177.546 0.175 RESID 42 (P): CA 62.800 62.800 62.919 -0.119 RESID 42 (P): CB 32.355 32.355 32.003 0.352 RESID 43 (G): N 107.305 107.305 108.237 -0.932 RESID 43 (G): C 174.642 174.642 173.731 0.911 RESID 43 (G): CA 45.718 45.718 44.843 0.875 RESID 43 (G): H 8.321 8.321 8.501 -0.180 RESID 44 (L): N 120.897 120.897 122.411 -1.514 RESID 44 (L): HA 4.529 4.529 4.453 0.076 RESID 44 (L): C 178.580 178.580 176.395 2.185 RESID 44 (L): CA 54.550 54.550 54.334 0.216 RESID 44 (L): CB 42.579 42.579 42.879 -0.300 RESID 44 (L): H 8.043 8.043 7.667 0.376 RESID 45 (T): N 113.195 113.195 112.248 0.947 RESID 45 (T): HA 4.386 4.386 4.536 -0.150 RESID 45 (T): C 175.377 175.377 175.633 -0.256 RESID 45 (T): CA 61.188 61.188 60.292 0.896 RESID 45 (T): CB 71.043 71.043 70.976 0.067 RESID 45 (T): H 8.427 8.427 8.089 0.338 RESID 46 (R): N 121.322 121.322 121.957 -0.635 RESID 46 (R): HA 4.037 4.037 4.199 -0.162 RESID 46 (R): C 179.309 179.309 177.913 1.396 RESID 46 (R): CA 59.384 59.384 59.227 0.157 RESID 46 (R): CB 29.816 29.816 29.510 0.306 RESID 46 (R): H 8.832 8.832 8.831 0.001 RESID 47 (E): N 119.109 119.109 120.530 -1.421 RESID 47 (E): HA 4.009 4.009 4.066 -0.057 RESID 47 (E): C 178.931 178.931 178.939 -0.008 RESID 47 (E): CA 60.276 60.276 59.907 0.369 RESID 47 (E): CB 29.291 29.291 28.293 0.998 RESID 47 (E): H 8.754 8.754 8.232 0.522 RESID 48 (Q): N 119.556 119.556 119.899 -0.343 RESID 48 (Q): HA 4.066 4.066 4.050 0.016 RESID 48 (Q): C 179.286 179.286 178.221 1.065 RESID 48 (Q): CA 58.215 58.215 58.644 -0.429 RESID 48 (Q): CB 29.667 29.667 28.319 1.349 RESID 48 (Q): H 7.711 7.711 7.898 -0.187 RESID 49 (E): N 122.227 122.227 120.712 1.515 RESID 49 (E): HA 3.873 3.873 3.991 -0.118 RESID 49 (E): C 177.879 177.879 179.197 -1.318 RESID 49 (E): CA 59.958 59.958 59.763 0.195 RESID 49 (E): CB 29.778 29.778 29.485 0.292 RESID 49 (E): H 8.730 8.730 8.684 0.046 RESID 50 (R): N 119.109 119.109 118.769 0.340 RESID 50 (R): HA 4.069 4.069 4.067 0.002 RESID 50 (R): C 177.567 177.567 178.622 -1.055 RESID 50 (R): CA 58.226 58.226 58.118 0.108 RESID 50 (R): CB 29.096 29.096 29.212 -0.116 RESID 50 (R): H 7.906 7.906 8.468 -0.562 RESID 51 (A): N 119.411 119.411 122.856 -3.445 RESID 51 (A): HA 3.804 3.804 3.885 -0.081 RESID 51 (A): C 178.740 178.740 179.101 -0.361 RESID 51 (A): CA 55.235 55.235 55.011 0.224 RESID 51 (A): CB 18.259 18.259 18.308 -0.049 RESID 51 (A): H 7.956 7.956 8.367 -0.411 RESID 52 (Y): N 119.160 119.160 119.847 -0.687 RESID 52 (Y): HA 4.058 4.058 4.141 -0.083 RESID 52 (Y): C 177.367 177.367 177.564 -0.197 RESID 52 (Y): CA 61.605 61.605 61.614 -0.009 RESID 52 (Y): CB 38.709 38.709 38.502 0.207 RESID 52 (Y): H 7.854 7.854 7.851 0.003 RESID 53 (I): N 119.173 119.173 119.670 -0.497 RESID 53 (I): HA 3.602 3.602 3.222 0.380 RESID 53 (I): C 178.711 178.711 178.050 0.661 RESID 53 (I): CA 64.188 64.188 65.535 -1.347 RESID 53 (I): CB 38.314 38.314 37.889 0.424 RESID 53 (I): H 7.809 7.809 8.462 -0.653 RESID 54 (V): N 121.549 121.549 119.896 1.653 RESID 54 (V): HA 3.474 3.474 3.837 -0.363 RESID 54 (V): C 177.992 177.992 178.445 -0.453 RESID 54 (V): CA 66.995 66.995 65.841 1.154 RESID 54 (V): CB 31.231 31.231 30.850 0.381 RESID 54 (V): H 8.572 8.572 8.530 0.042 RESID 55 (Q): N 119.997 119.997 119.952 0.045 RESID 55 (Q): HA 3.701 3.701 3.933 -0.232 RESID 55 (Q): C 178.604 178.604 178.535 0.069 RESID 55 (Q): CA 60.195 60.195 59.247 0.948 RESID 55 (Q): CB 28.142 28.142 28.497 -0.355 RESID 55 (Q): H 8.183 8.183 7.626 0.557 RESID 56 (L): N 119.605 119.605 119.297 0.308 RESID 56 (L): HA 3.946 3.946 3.837 0.109 RESID 56 (L): C 180.439 180.439 179.284 1.155 RESID 56 (L): CA 58.235 58.235 57.669 0.566 RESID 56 (L): CB 41.849 41.849 41.401 0.448 RESID 56 (L): H 7.586 7.586 7.753 -0.167 RESID 57 (Q): N 120.332 120.332 118.666 1.666 RESID 57 (Q): HA 4.109 4.109 3.974 0.135 RESID 57 (Q): C 179.166 179.166 178.725 0.441 RESID 57 (Q): CA 59.390 59.390 58.811 0.579 RESID 57 (Q): CB 29.490 29.490 28.636 0.854 RESID 57 (Q): H 8.046 8.046 7.511 0.535 RESID 58 (I): N 120.945 120.945 120.883 0.062 RESID 58 (I): HA 3.405 3.405 3.560 -0.155 RESID 58 (I): C 179.368 179.368 177.970 1.398 RESID 58 (I): CA 67.066 67.066 65.870 1.196 RESID 58 (I): CB 38.256 38.256 37.798 0.458 RESID 58 (I): H 8.778 8.778 8.377 0.401 RESID 59 (E): N 122.689 122.689 119.028 3.661 RESID 59 (E): HA 4.047 4.047 3.961 0.086 RESID 59 (E): C 178.901 178.901 178.619 0.282 RESID 59 (E): CA 59.864 59.864 59.447 0.417 RESID 59 (E): CB 29.536 29.536 28.929 0.607 RESID 59 (E): H 8.305 8.305 8.725 -0.420 RESID 60 (D): N 121.505 121.505 121.275 0.230 RESID 60 (D): HA 4.437 4.437 4.360 0.077 RESID 60 (D): C 178.312 178.312 178.609 -0.297 RESID 60 (D): CA 58.115 58.115 57.335 0.780 RESID 60 (D): CB 42.248 42.248 40.919 1.329 RESID 60 (D): H 8.142 8.142 7.921 0.221 RESID 61 (L): N 118.666 118.666 119.626 -0.960 RESID 61 (L): HA 3.925 3.925 3.928 -0.003 RESID 61 (L): C 178.866 178.866 179.058 -0.192 RESID 61 (L): CA 58.302 58.302 58.326 -0.024 RESID 61 (L): CB 42.610 42.610 42.015 0.595 RESID 61 (L): H 8.425 8.425 8.363 0.062 RESID 62 (T): N 115.786 115.786 114.516 1.270 RESID 62 (T): HA 3.771 3.771 3.993 -0.222 RESID 62 (T): C 175.988 175.988 176.312 -0.324 RESID 62 (T): CA 67.649 67.649 67.231 0.418 RESID 62 (T): CB 68.848 68.848 68.398 0.450 RESID 62 (T): H 8.340 8.340 8.459 -0.119 RESID 63 (R): N 122.111 122.111 121.688 0.423 RESID 63 (R): HA 3.989 3.989 3.935 0.054 RESID 63 (R): C 179.715 179.715 177.933 1.782 RESID 63 (R): CA 60.086 60.086 59.690 0.396 RESID 63 (R): CB 29.811 29.811 30.185 -0.374 RESID 63 (R): H 8.024 8.024 8.516 -0.492 RESID 64 (K): N 120.824 120.824 120.469 0.355 RESID 64 (K): HA 3.854 3.854 4.185 -0.331 RESID 64 (K): C 178.707 178.707 179.056 -0.349 RESID 64 (K): CA 60.555 60.555 59.431 1.124 RESID 64 (K): CB 33.178 33.178 32.395 0.783 RESID 64 (K): H 8.130 8.130 7.574 0.556 RESID 65 (L): N 118.497 118.497 115.117 3.380 RESID 65 (L): HA 3.969 3.969 4.119 -0.150 RESID 65 (L): C 179.023 179.023 178.546 0.477 RESID 65 (L): CA 57.281 57.281 57.428 -0.147 RESID 65 (L): CB 42.390 42.390 41.425 0.965 RESID 65 (L): H 8.108 8.108 7.980 0.128 RESID 66 (R): N 119.000 119.000 118.357 0.643 RESID 66 (R): HA 4.214 4.214 4.166 0.048 RESID 66 (R): C 178.064 178.064 178.575 -0.511 RESID 66 (R): CA 58.224 58.224 58.498 -0.274 RESID 66 (R): CB 30.623 30.623 30.781 -0.158 RESID 66 (R): H 8.102 8.102 8.285 -0.183 RESID 67 (T): N 109.849 109.849 107.091 2.758 RESID 67 (T): HA 4.313 4.313 4.497 -0.184 RESID 67 (T): C 175.834 175.834 176.176 -0.342 RESID 67 (T): CA 62.681 62.681 62.332 0.349 RESID 67 (T): CB 70.768 70.768 70.683 0.085 RESID 67 (T): H 7.956 7.956 8.055 -0.099 RESID 68 (G): N 110.673 110.673 111.480 -0.807 RESID 68 (G): C 173.968 173.968 173.386 0.582 RESID 68 (G): CA 46.030 46.030 44.851 1.179 RESID 68 (G): H 8.016 8.016 8.268 -0.252 RESID 69 (D): N 121.490 121.490 121.359 0.131 RESID 69 (D): HA 4.655 4.655 4.725 -0.070 RESID 69 (D): C 175.983 175.983 176.478 -0.495 RESID 69 (D): CA 53.855 53.855 53.648 0.207 RESID 69 (D): CB 40.646 40.646 40.754 -0.108 RESID 69 (D): H 8.048 8.048 7.703 0.345 RESID 70 (L): N 120.838 120.838 125.261 -4.423 RESID 70 (L): HA 4.139 4.139 4.435 -0.296 RESID 70 (L): C 177.530 177.530 178.165 -0.635 RESID 70 (L): CA 55.280 55.280 55.264 0.016 RESID 70 (L): CB 42.136 42.136 42.343 -0.207 RESID 70 (L): H 7.988 7.988 7.897 0.091 RESID 71 (G): N 108.059 108.059 106.365 1.694 RESID 71 (G): C 173.936 173.936 174.569 -0.633 RESID 71 (G): CA 45.558 45.558 45.609 -0.051 RESID 71 (G): H 8.341 8.341 8.361 -0.020 RESID 72 (I): N 121.037 121.037 122.598 -1.561 RESID 72 (I): HA 4.394 4.394 4.298 0.096 RESID 72 (I): C 174.227 174.227 174.494 -0.267 RESID 72 (I): CA 58.539 58.539 58.771 -0.232 RESID 72 (I): CB 38.810 38.810 39.021 -0.211 RESID 72 (I): H 7.793 7.793 7.806 -0.013 RESID 73 (P): HA 4.622 4.622 4.666 -0.044 RESID 73 (P): CA 61.640 61.640 61.267 0.373 RESID 73 (P): CB 31.104 31.104 31.339 -0.235 RESID 74 (P): HA 4.372 4.372 4.376 -0.004 RESID 74 (P): C 176.423 176.423 176.020 0.403 RESID 74 (P): CA 63.041 63.041 62.631 0.410 RESID 74 (P): CB 32.030 32.030 32.562 -0.532 RESID 75 (N): N 119.550 119.550 120.514 -0.964 RESID 75 (N): HA 4.929 4.929 4.712 0.217 RESID 75 (N): C 174.066 174.066 176.112 -2.046 RESID 75 (N): CA 51.151 51.151 51.206 -0.055 RESID 75 (N): CB 38.924 38.924 38.909 0.015 RESID 75 (N): H 8.422 8.422 8.456 -0.034 RESID 76 (P): HA 4.293 4.293 4.222 0.071 RESID 76 (P): C 177.322 177.322 178.047 -0.725 RESID 76 (P): CA 64.384 64.384 65.235 -0.851 RESID 76 (P): CB 32.236 32.236 31.884 0.352 RESID 77 (E): N 118.523 118.523 116.975 1.548 RESID 77 (E): HA 4.176 4.176 4.171 0.005 RESID 77 (E): C 176.403 176.403 177.653 -1.250 RESID 77 (E): CA 56.977 56.977 58.180 -1.203 RESID 77 (E): CB 29.860 29.860 28.980 0.880 RESID 77 (E): H 8.426 8.426 8.629 -0.203 RESID 78 (D): N 120.581 120.581 119.071 1.510 RESID 78 (D): HA 4.543 4.543 4.514 0.029 RESID 78 (D): C 176.085 176.085 177.416 -1.331 RESID 78 (D): CA 54.544 54.544 55.633 -1.089 RESID 78 (D): CB 41.239 41.239 40.911 0.328 RESID 78 (D): H 7.941 7.941 7.992 -0.051 RESID 79 (R): N 121.043 121.043 118.215 2.828 RESID 79 (R): HA 4.325 4.325 4.431 -0.106 RESID 79 (R): C 176.123 176.123 176.467 -0.344 RESID 79 (R): CA 55.927 55.927 54.523 1.404 RESID 79 (R): CB 30.650 30.650 29.478 1.172 RESID 79 (R): H 8.066 8.066 7.439 0.627 RESID 80 (S): N 118.338 118.338 118.388 -0.050 RESID 80 (S): HA 4.672 4.672 4.583 0.089 RESID 80 (S): C 172.577 172.577 173.088 -0.511 RESID 80 (S): CA 56.564 56.564 57.868 -1.304 RESID 80 (S): CB 63.415 63.415 63.198 0.217 RESID 80 (S): H 8.281 8.281 7.460 0.821 RESID 81 (P): HA 4.420 4.420 4.393 0.027 RESID 81 (P): C 176.727 176.727 175.951 0.776 RESID 81 (P): CA 63.263 63.263 63.251 0.012 RESID 81 (P): CB 32.052 32.052 32.005 0.047 RESID 82 (S): N 117.341 117.341 118.777 -1.436 RESID 82 (S): HA 4.693 4.693 4.690 0.003 RESID 82 (S): C 172.803 172.803 172.997 -0.194 RESID 82 (S): CA 56.288 56.288 56.788 -0.500 RESID 82 (S): CB 63.500 63.500 62.981 0.519 RESID 82 (S): H 8.280 8.280 8.283 -0.003 RESID 83 (P): HA 4.311 4.311 4.543 -0.232 RESID 83 (P): C 176.273 176.273 175.776 0.497 RESID 83 (P): CA 63.115 63.115 62.796 0.319 RESID 83 (P): CB 32.099 32.099 32.287 -0.188 RESID 84 (E): N 122.213 122.213 121.654 0.559 RESID 84 (E): HA 4.493 4.493 4.335 0.158 RESID 84 (E): C 174.546 174.546 175.054 -0.508 RESID 84 (E): CA 54.529 54.529 55.606 -1.077 RESID 84 (E): CB 29.938 29.938 29.272 0.666 RESID 84 (E): H 8.230 8.230 8.441 -0.211 RESID 85 (P): HA 4.415 4.415 4.381 0.034 RESID 85 (P): C 176.024 176.024 175.943 0.081 RESID 85 (P): CA 63.242 63.242 62.824 0.418 RESID 85 (P): CB 32.189 32.189 32.080 0.109 RESID 86 (I): N 120.281 120.281 123.182 -2.901 RESID 86 (I): HA 4.062 4.062 4.146 -0.084 RESID 86 (I): C 175.419 175.419 176.341 -0.922 RESID 86 (I): CA 61.029 61.029 61.203 -0.174 RESID 86 (I): CB 39.258 39.258 38.330 0.928 RESID 86 (I): H 7.980 7.980 8.066 -0.086 RESID 87 (Y): N 123.089 123.089 126.333 -3.244 RESID 87 (Y): HA 4.817 4.817 4.321 0.496 RESID 87 (Y): C 175.920 175.920 176.288 -0.368 RESID 87 (Y): CA 57.197 57.197 58.817 -1.620 RESID 87 (Y): CB 40.178 40.178 39.098 1.080 RESID 87 (Y): H 8.194 8.194 8.518 -0.324 RESID 88 (N): N 120.117 120.117 120.106 0.011 RESID 88 (N): HA 4.745 4.745 4.764 -0.019 RESID 88 (N): C 176.275 176.275 177.026 -0.751 RESID 88 (N): CA 52.286 52.286 53.104 -0.818 RESID 88 (N): CB 39.082 39.082 40.147 -1.065 RESID 88 (N): H 8.386 8.386 8.784 -0.398 RESID 89 (S): N 115.826 115.826 118.873 -3.047 RESID 89 (S): HA 4.248 4.248 4.238 0.010 RESID 89 (S): C 175.066 175.066 174.655 0.411 RESID 89 (S): CA 60.012 60.012 61.056 -1.044 RESID 89 (S): CB 63.400 63.400 63.077 0.323 RESID 89 (S): H 8.371 8.371 8.903 -0.532 RESID 90 (E): N 121.062 121.062 119.130 1.932 RESID 90 (E): HA 4.278 4.278 4.383 -0.105 RESID 90 (E): C 176.936 176.936 176.927 0.009 RESID 90 (E): CA 56.781 56.781 55.960 0.821 RESID 90 (E): CB 30.063 30.063 28.753 1.310 RESID 90 (E): H 8.018 8.018 7.937 0.081 RESID 91 (G): N 108.499 108.499 109.170 -0.671 RESID 91 (G): C 174.115 174.115 173.650 0.465 RESID 91 (G): CA 45.744 45.744 45.156 0.588 RESID 91 (G): H 8.199 8.199 8.453 -0.254 RESID 92 (K): N 120.638 120.638 121.237 -0.599 RESID 92 (K): HA 4.309 4.309 4.517 -0.208 RESID 92 (K): C 176.453 176.453 174.950 1.503 RESID 92 (K): CA 55.856 55.856 55.181 0.675 RESID 92 (K): CB 33.109 33.109 34.184 -1.075 RESID 92 (K): H 7.956 7.956 7.535 0.421 RESID 93 (R): N 122.999 122.999 125.976 -2.977 RESID 93 (R): HA 4.191 4.191 4.307 -0.116 RESID 93 (R): C 176.325 176.325 174.835 1.490 RESID 93 (R): CA 56.382 56.382 55.433 0.949 RESID 93 (R): CB 30.656 30.656 31.292 -0.636 RESID 93 (R): H 8.403 8.403 8.678 -0.275 RESID 94 (L): N 124.100 124.100 122.588 1.512 RESID 94 (L): HA 4.263 4.263 4.778 -0.515 RESID 94 (L): C 176.993 176.993 175.446 1.547 RESID 94 (L): CA 55.034 55.034 52.633 2.401 RESID 94 (L): CB 42.941 42.941 43.409 -0.468 RESID 94 (L): H 8.283 8.283 8.195 0.088 RESID 95 (N): N 119.593 119.593 118.156 1.437 RESID 95 (N): HA 4.747 4.747 4.740 0.007 RESID 95 (N): C 175.598 175.598 175.051 0.547 RESID 95 (N): CA 52.680 52.680 53.933 -1.253 RESID 95 (N): CB 38.723 38.723 39.203 -0.480 RESID 95 (N): H 8.460 8.460 8.295 0.165 RESID 96 (T): N 114.100 114.100 117.394 -3.294 RESID 96 (T): HA 4.226 4.226 4.392 -0.166 RESID 96 (T): C 175.186 175.186 175.915 -0.729 RESID 96 (T): CA 62.203 62.203 64.804 -2.601 RESID 96 (T): CB 69.880 69.880 69.632 0.248 RESID 96 (T): H 8.031 8.031 8.388 -0.357 RESID 97 (R): N 122.587 122.587 121.325 1.262 RESID 97 (R): HA 4.113 4.113 4.188 -0.075 RESID 97 (R): C 177.938 177.938 178.253 -0.315 RESID 97 (R): CA 58.412 58.412 59.831 -1.419 RESID 97 (R): CB 30.297 30.297 30.071 0.226 RESID 97 (R): H 8.502 8.502 8.532 -0.030 RESID 98 (E): N 121.548 121.548 119.095 2.453 RESID 98 (E): HA 4.017 4.017 4.090 -0.073 RESID 98 (E): C 177.113 177.113 179.062 -1.949 RESID 98 (E): CA 58.680 58.680 60.009 -1.329 RESID 98 (E): CB 29.666 29.666 28.909 0.757 RESID 98 (E): H 8.517 8.517 8.854 -0.337 RESID 99 (F): N 121.388 121.388 119.615 1.773 RESID 99 (F): HA 4.322 4.322 4.287 0.035 RESID 99 (F): C 177.070 177.070 177.115 -0.045 RESID 99 (F): CA 60.075 60.075 61.192 -1.117 RESID 99 (F): CB 39.486 39.486 39.159 0.327 RESID 99 (F): H 8.176 8.176 8.176 0.000 RESID 100 (R): N 120.211 120.211 120.006 0.205 RESID 100 (R): C 178.159 178.159 178.484 -0.325 RESID 100 (R): CA 58.533 58.533 59.023 -0.489 RESID 100 (R): CB 30.588 30.588 29.455 1.133 RESID 100 (R): H 8.377 8.377 8.536 -0.159 RESID 101 (T): N 115.416 115.416 116.882 -1.466 RESID 101 (T): HA 4.022 4.022 3.863 0.159 RESID 101 (T): C 175.301 175.301 176.514 -1.213 RESID 101 (T): CA 65.141 65.141 66.991 -1.850 RESID 101 (T): CB 69.305 69.305 68.477 0.828 RESID 101 (T): H 7.992 7.992 8.444 -0.452 RESID 102 (R): N 122.212 122.212 121.549 0.663 RESID 102 (R): HA 4.307 4.307 3.786 0.521 RESID 102 (R): C 177.644 177.644 177.914 -0.270 RESID 102 (R): CA 60.611 60.611 59.794 0.817 RESID 102 (R): CB 29.808 29.808 30.024 -0.216 RESID 102 (R): H 8.369 8.369 7.691 0.678 RESID 103 (K): N 117.591 117.591 119.408 -1.817 RESID 103 (K): HA 3.960 3.960 3.890 0.070 RESID 103 (K): C 178.913 178.913 178.909 0.004 RESID 103 (K): CA 59.050 59.050 58.504 0.546 RESID 103 (K): CB 32.141 32.141 31.705 0.436 RESID 103 (K): H 7.941 7.941 8.178 -0.237 RESID 104 (K): N 119.769 119.769 120.324 -0.555 RESID 104 (K): HA 4.146 4.146 4.294 -0.148 RESID 104 (K): C 179.377 179.377 178.952 0.425 RESID 104 (K): CA 58.979 58.979 58.667 0.312 RESID 104 (K): CB 32.191 32.191 31.613 0.578 RESID 104 (K): H 7.615 7.615 7.930 -0.315 RESID 105 (L): N 120.500 120.500 119.098 1.402 RESID 105 (L): HA 4.117 4.117 3.917 0.200 RESID 105 (L): C 179.481 179.481 179.151 0.330 RESID 105 (L): CA 58.261 58.261 58.116 0.145 RESID 105 (L): CB 42.004 42.004 41.532 0.471 RESID 105 (L): H 8.057 8.057 7.957 0.100 RESID 106 (E): N 118.803 118.803 118.879 -0.076 RESID 106 (E): HA 3.989 3.989 3.953 0.036 RESID 106 (E): C 180.577 180.577 179.234 1.343 RESID 106 (E): CA 59.810 59.810 59.756 0.054 RESID 106 (E): CB 30.009 30.009 29.284 0.725 RESID 106 (E): H 8.652 8.652 8.547 0.105 RESID 107 (E): N 122.396 122.396 120.356 2.040 RESID 107 (E): HA 4.106 4.106 4.083 0.023 RESID 107 (E): C 178.457 178.457 179.039 -0.582 RESID 107 (E): CA 59.826 59.826 59.851 -0.025 RESID 107 (E): CB 29.562 29.562 29.656 -0.094 RESID 107 (E): H 8.281 8.281 8.560 -0.279 RESID 108 (E): N 120.976 120.976 118.362 2.614 RESID 108 (E): HA 4.092 4.092 4.079 0.013 RESID 108 (E): C 179.343 179.343 179.116 0.227 RESID 108 (E): CA 59.696 59.696 59.012 0.684 RESID 108 (E): CB 29.570 29.570 29.150 0.420 RESID 108 (E): H 8.321 8.321 8.179 0.142 RESID 109 (R): N 118.559 118.559 120.374 -1.815 RESID 109 (R): HA 3.792 3.792 3.972 -0.180 RESID 109 (R): C 177.178 177.178 178.195 -1.017 RESID 109 (R): CA 60.483 60.483 59.836 0.647 RESID 109 (R): CB 30.149 30.149 30.296 -0.146 RESID 109 (R): H 8.594 8.594 8.457 0.137 RESID 110 (H): N 119.632 119.632 119.167 0.465 RESID 110 (H): HA 4.341 4.341 4.364 -0.023 RESID 110 (H): C 177.578 177.578 177.779 -0.201 RESID 110 (H): CA 60.617 60.617 59.117 1.500 RESID 110 (H): CB 30.509 30.509 30.123 0.386 RESID 110 (H): H 8.465 8.465 8.605 -0.140 RESID 111 (N): N 119.587 119.587 118.525 1.062 RESID 111 (N): HA 4.278 4.278 4.427 -0.149 RESID 111 (N): C 178.630 178.630 177.782 0.848 RESID 111 (N): CA 56.281 56.281 56.261 0.020 RESID 111 (N): CB 37.695 37.695 38.357 -0.662 RESID 111 (N): H 8.323 8.323 8.520 -0.197 RESID 112 (L): N 122.320 122.320 120.409 1.911 RESID 112 (L): HA 4.116 4.116 3.943 0.173 RESID 112 (L): C 178.539 178.539 178.777 -0.238 RESID 112 (L): CA 57.979 57.979 57.643 0.336 RESID 112 (L): CB 42.594 42.594 41.696 0.898 RESID 112 (L): H 7.966 7.966 7.637 0.329 RESID 113 (I): N 121.495 121.495 120.500 0.995 RESID 113 (I): HA 3.236 3.236 3.692 -0.456 RESID 113 (I): C 176.959 176.959 178.302 -1.343 RESID 113 (I): CA 66.054 66.054 64.853 1.201 RESID 113 (I): CB 37.603 37.603 36.273 1.330 RESID 113 (I): H 8.472 8.472 8.665 -0.193 RESID 114 (T): N 115.066 115.066 115.854 -0.788 RESID 114 (T): HA 3.718 3.718 4.065 -0.347 RESID 114 (T): C 176.559 176.559 176.728 -0.169 RESID 114 (T): CA 66.700 66.700 67.315 -0.615 RESID 114 (T): CB 68.759 68.759 68.296 0.463 RESID 114 (T): H 8.075 8.075 8.342 -0.267 RESID 115 (E): N 123.259 123.259 121.815 1.444 RESID 115 (E): HA 3.932 3.932 4.127 -0.195 RESID 115 (E): C 178.191 178.191 178.460 -0.269 RESID 115 (E): CA 59.340 59.340 58.869 0.471 RESID 115 (E): CB 29.399 29.399 29.354 0.045 RESID 115 (E): H 7.368 7.368 7.533 -0.165 RESID 116 (M): N 119.844 119.844 120.032 -0.188 RESID 116 (M): HA 4.014 4.014 3.946 0.068 RESID 116 (M): C 177.888 177.888 177.955 -0.067 RESID 116 (M): CA 57.183 57.183 57.031 0.152 RESID 116 (M): CB 32.126 32.126 31.462 0.664 RESID 116 (M): H 8.373 8.373 8.325 0.048 RESID 117 (V): N 117.572 117.572 118.995 -1.423 RESID 117 (V): HA 3.896 3.896 4.136 -0.240 RESID 117 (V): C 177.567 177.567 178.155 -0.588 RESID 117 (V): CA 64.870 64.870 66.518 -1.648 RESID 117 (V): CB 32.002 32.002 30.739 1.263 RESID 117 (V): H 8.279 8.279 8.599 -0.320 RESID 118 (A): N 120.560 120.560 121.601 -1.041 RESID 118 (A): HA 4.136 4.136 4.159 -0.023 RESID 118 (A): C 179.595 179.595 179.547 0.048 RESID 118 (A): CA 54.103 54.103 54.715 -0.612 RESID 118 (A): CB 18.250 18.250 18.680 -0.430 RESID 118 (A): H 7.074 7.074 7.302 -0.228 RESID 119 (L): N 117.987 117.987 117.524 0.463 RESID 119 (L): HA 4.140 4.140 4.139 0.001 RESID 119 (L): C 177.863 177.863 177.156 0.707 RESID 119 (L): CA 56.672 56.672 56.740 -0.068 RESID 119 (L): CB 43.234 43.234 42.773 0.461 RESID 119 (L): H 7.525 7.525 7.844 -0.319 RESID 120 (N): N 115.338 115.338 115.907 -0.569 RESID 120 (N): HA 5.018 5.018 5.131 -0.113 RESID 120 (N): C 172.510 172.510 173.831 -1.321 RESID 120 (N): CA 50.101 50.101 50.267 -0.166 RESID 120 (N): CB 39.305 39.305 40.925 -1.620 RESID 120 (N): H 8.467 8.467 8.097 0.370 RESID 121 (P): HA 4.656 4.656 4.527 0.129 RESID 121 (P): C 177.020 177.020 176.875 0.145 RESID 121 (P): CA 64.298 64.298 64.246 0.052 RESID 121 (P): CB 32.299 32.299 32.252 0.047 RESID 122 (D): N 115.744 115.744 118.582 -2.838 RESID 122 (D): HA 4.669 4.669 4.750 -0.081 RESID 122 (D): C 176.004 176.004 175.821 0.183 RESID 122 (D): CA 54.366 54.366 53.589 0.777 RESID 122 (D): CB 41.324 41.324 41.691 -0.367 RESID 122 (D): H 7.600 7.600 8.762 -1.162 RESID 123 (F): N 122.722 122.722 121.604 1.118 RESID 123 (F): HA 4.135 4.135 4.408 -0.273 RESID 123 (F): C 173.954 173.954 174.135 -0.181 RESID 123 (F): CA 58.993 58.993 58.720 0.273 RESID 123 (F): CB 39.596 39.596 39.636 -0.040 RESID 123 (F): H 7.940 7.940 7.466 0.474 RESID 124 (K): N 129.400 129.400 129.106 0.294 RESID 124 (K): HA 4.559 4.559 4.410 0.149 RESID 124 (K): C 172.622 172.622 173.768 -1.146 RESID 124 (K): CA 51.815 51.815 51.988 -0.173 RESID 124 (K): CB 32.581 32.581 31.951 0.630 RESID 124 (K): H 7.602 7.602 8.261 -0.659 RESID 125 (P): HA 4.089 4.089 4.206 -0.117 RESID 125 (P): CA 60.996 60.996 61.205 -0.209 RESID 125 (P): CB 31.067 31.067 30.851 0.216 RESID 126 (P): HA 4.374 4.374 4.387 -0.013 RESID 126 (P): C 177.630 177.630 177.819 -0.189 RESID 126 (P): CA 62.813 62.813 62.674 0.139 RESID 126 (P): CB 32.321 32.321 32.187 0.134 RESID 127 (A): N 123.830 123.830 123.137 0.693 RESID 127 (A): HA 4.058 4.058 4.093 -0.035 RESID 127 (A): C 177.641 177.641 178.419 -0.778 RESID 127 (A): CA 54.602 54.602 54.363 0.239 RESID 127 (A): CB 18.849 18.849 18.821 0.028 RESID 127 (A): H 8.630 8.630 8.488 0.142 RESID 128 (D): N 112.924 112.924 116.104 -3.180 RESID 128 (D): HA 4.451 4.451 4.570 -0.119 RESID 128 (D): C 175.724 175.724 175.101 0.623 RESID 128 (D): CA 53.604 53.604 53.587 0.017 RESID 128 (D): CB 40.418 40.418 40.752 -0.334 RESID 128 (D): H 8.335 8.335 8.126 0.209 RESID 129 (Y): N 121.114 121.114 121.563 -0.449 RESID 129 (Y): HA 4.362 4.362 4.304 0.058 RESID 129 (Y): C 174.190 174.190 174.875 -0.685 RESID 129 (Y): CA 58.412 58.412 58.847 -0.435 RESID 129 (Y): CB 39.059 39.059 38.603 0.456 RESID 129 (Y): H 7.600 7.600 7.529 0.071 RESID 130 (K): N 129.875 129.875 129.098 0.777 RESID 130 (K): HA 4.318 4.318 4.385 -0.067 RESID 130 (K): C 172.314 172.314 174.195 -1.881 RESID 130 (K): CA 52.570 52.570 52.026 0.544 RESID 130 (K): CB 33.663 33.663 31.400 2.263 RESID 130 (K): H 7.695 7.695 8.141 -0.446 RESID 131 (P): HA 4.277 4.277 3.978 0.299 RESID 131 (P): CA 61.058 61.058 61.158 -0.100 RESID 131 (P): CB 30.852 30.852 30.794 0.057 RESID 132 (P): HA 4.244 4.244 4.489 -0.245 RESID 132 (P): C 176.459 176.459 176.181 0.278 RESID 132 (P): CA 62.874 62.874 63.309 -0.435 RESID 132 (P): CB 32.047 32.047 32.228 -0.181 RESID 133 (A): N 124.170 124.170 124.664 -0.494 RESID 133 (A): HA 4.250 4.250 4.395 -0.145 RESID 133 (A): C 177.870 177.870 177.298 0.572 RESID 133 (A): CA 52.508 52.508 52.549 -0.041 RESID 133 (A): CB 19.303 19.303 19.315 -0.012 RESID 133 (A): H 8.311 8.311 8.067 0.244 RESID 134 (T): N 113.807 113.807 113.290 0.517 RESID 134 (T): HA 4.228 4.228 4.499 -0.271 RESID 134 (T): C 174.282 174.282 176.305 -2.023 RESID 134 (T): CA 62.127 62.127 62.867 -0.740 RESID 134 (T): CB 69.870 69.870 69.132 0.738 RESID 134 (T): H 8.019 8.019 8.023 -0.004 RESID 135 (R): N 124.165 124.165 121.841 2.324 RESID 135 (R): HA 4.349 4.349 4.455 -0.106 RESID 135 (R): C 176.217 176.217 175.928 0.289 RESID 135 (R): CA 55.993 55.993 57.287 -1.294 RESID 135 (R): CB 30.992 30.992 30.632 0.360 RESID 135 (R): H 8.300 8.300 8.137 0.163 RESID 136 (V): N 122.157 122.157 112.560 9.597 RESID 136 (V): HA 4.070 4.070 4.535 -0.465 RESID 136 (V): C 176.180 176.180 176.386 -0.206 RESID 136 (V): CA 61.937 61.937 61.386 0.551 RESID 136 (V): CB 32.747 32.747 32.112 0.635 RESID 136 (V): H 8.233 8.233 7.214 1.019 RESID 137 (S): N 118.837 118.837 117.692 1.145 RESID 137 (S): HA 4.416 4.416 4.281 0.135 RESID 137 (S): C 174.258 174.258 174.983 -0.725 RESID 137 (S): CA 58.341 58.341 61.363 -3.022 RESID 137 (S): CB 63.900 63.900 63.428 0.471 RESID 137 (S): H 8.264 8.264 7.986 0.278 RESID 138 (D): N 122.871 122.871 116.519 6.352 RESID 138 (D): HA 4.537 4.537 4.652 -0.115 RESID 138 (D): C 176.053 176.053 175.932 0.121 RESID 138 (D): CA 54.489 54.489 53.803 0.686 RESID 138 (D): CB 41.148 41.148 41.083 0.065 RESID 138 (D): H 8.249 8.249 8.388 -0.139 RESID 139 (K): N 120.944 120.944 121.098 -0.154 RESID 139 (K): HA 4.260 4.260 4.319 -0.059 RESID 139 (K): C 176.343 176.343 175.995 0.348 RESID 139 (K): CA 56.261 56.261 56.041 0.220 RESID 139 (K): CB 33.077 33.077 33.259 -0.182 RESID 139 (K): H 8.084 8.084 7.669 0.415 RESID 140 (V): N 121.670 121.670 123.125 -1.455 RESID 140 (V): HA 4.012 4.012 4.290 -0.278 RESID 140 (V): C 175.842 175.842 174.940 0.902 RESID 140 (V): CA 62.442 62.442 61.784 0.658 RESID 140 (V): CB 32.867 32.867 32.228 0.639 RESID 140 (V): H 8.025 8.025 8.343 -0.318 RESID 141 (M): N 124.839 124.839 128.397 -3.558 RESID 141 (M): HA 4.453 4.453 4.734 -0.281 RESID 141 (M): C 175.562 175.562 175.229 0.333 RESID 141 (M): CA 55.349 55.349 54.383 0.966 RESID 141 (M): CB 32.993 32.993 32.784 0.209 RESID 141 (M): H 8.364 8.364 8.433 -0.069 RESID 142 (I): N 124.515 124.515 130.607 -6.092 RESID 142 (I): HA 4.428 4.428 4.497 -0.069 RESID 142 (I): C 174.331 174.331 174.277 0.054 RESID 142 (I): CA 58.404 58.404 58.656 -0.251 RESID 142 (I): CB 38.755 38.755 37.936 0.819 RESID 142 (I): H 8.093 8.093 8.372 -0.279 RESID 143 (P): HA 4.350 4.350 4.442 -0.092 RESID 143 (P): C 176.623 176.623 175.798 0.825 RESID 143 (P): CA 63.415 63.415 62.627 0.788 RESID 143 (P): CB 32.233 32.233 32.264 -0.030 RESID 144 (Q): N 121.557 121.557 122.983 -1.426 RESID 144 (Q): HA 4.306 4.306 4.503 -0.197 RESID 144 (Q): C 174.751 174.751 175.076 -0.325 RESID 144 (Q): CA 55.671 55.671 55.338 0.333 RESID 144 (Q): CB 30.118 30.118 30.261 -0.143 RESID 144 (Q): H 8.392 8.392 8.447 -0.055 N HA C CA CB H RESID 27 (M): -2.940 -0.132 0.165 0.579 -0.326 -0.107 RESID 28 (E): -2.386 -0.081 0.045 -0.014 0.262 -0.421 RESID 29 (Q): 2.107 0.020 0.287 0.273 0.236 0.497 RESID 30 (K): -2.088 0.117 -0.020 0.467 0.794 -0.146 RESID 31 (T): -0.847 0.047 -0.873 -0.291 0.302 -0.183 RESID 32 (V): -1.691 -0.226 0.646 0.986 -0.250 -0.142 RESID 33 (I): -0.419 -0.134 0.412 1.352 1.562 -0.115 RESID 34 (P): ----- -0.118 -0.291 0.371 -0.043 ----- RESID 35 (G): -1.086 ----- -0.117 0.370 ----- -0.301 RESID 36 (M): 0.014 -0.096 0.163 1.472 -0.213 0.189 RESID 37 (P): ----- -0.084 0.363 0.412 0.294 ----- RESID 38 (T): -3.119 -0.224 0.123 0.322 0.169 -0.100 RESID 39 (V): -2.123 -0.210 -0.500 0.454 -0.410 -0.406 RESID 40 (I): -0.133 0.290 -0.742 -1.949 0.894 -0.108 RESID 41 (P): ----- -0.186 ----- 0.464 -0.015 ----- RESID 42 (P): ----- -0.049 0.175 -0.119 0.352 ----- RESID 43 (G): -0.932 ----- 0.911 0.875 ----- -0.180 RESID 44 (L): -1.514 0.076 2.185 0.216 -0.300 0.376 RESID 45 (T): 0.947 -0.150 -0.256 0.896 0.067 0.338 RESID 46 (R): -0.635 -0.162 1.396 0.157 0.306 0.001 RESID 47 (E): -1.421 -0.057 -0.008 0.369 0.998 0.522 RESID 48 (Q): -0.343 0.016 1.065 -0.429 1.349 -0.187 RESID 49 (E): 1.515 -0.118 -1.318 0.195 0.292 0.046 RESID 50 (R): 0.340 0.002 -1.055 0.108 -0.116 -0.562 RESID 51 (A): -3.445 -0.081 -0.361 0.224 -0.049 -0.411 RESID 52 (Y): -0.687 -0.083 -0.197 -0.009 0.207 0.003 RESID 53 (I): -0.497 0.380 0.661 -1.347 0.424 -0.653 RESID 54 (V): 1.653 -0.363 -0.453 1.154 0.381 0.042 RESID 55 (Q): 0.045 -0.232 0.069 0.948 -0.355 0.557 RESID 56 (L): 0.308 0.109 1.155 0.566 0.448 -0.167 RESID 57 (Q): 1.666 0.135 0.441 0.579 0.854 0.535 RESID 58 (I): 0.062 -0.155 1.398 1.196 0.458 0.401 RESID 59 (E): 3.661 0.086 0.282 0.417 0.607 -0.420 RESID 60 (D): 0.230 0.077 -0.297 0.780 1.329 0.221 RESID 61 (L): -0.960 -0.003 -0.192 -0.024 0.595 0.062 RESID 62 (T): 1.270 -0.222 -0.324 0.418 0.450 -0.119 RESID 63 (R): 0.423 0.054 1.782 0.396 -0.374 -0.492 RESID 64 (K): 0.355 -0.331 -0.349 1.124 0.783 0.556 RESID 65 (L): 3.380 -0.150 0.477 -0.147 0.965 0.128 RESID 66 (R): 0.643 0.048 -0.511 -0.274 -0.158 -0.183 RESID 67 (T): 2.758 -0.184 -0.342 0.349 0.085 -0.099 RESID 68 (G): -0.807 ----- 0.582 1.179 ----- -0.252 RESID 69 (D): 0.131 -0.070 -0.495 0.207 -0.108 0.345 RESID 70 (L): -4.423 -0.296 -0.635 0.016 -0.207 0.091 RESID 71 (G): 1.694 ----- -0.633 -0.051 ----- -0.020 RESID 72 (I): -1.561 0.096 -0.267 -0.232 -0.211 -0.013 RESID 73 (P): ----- -0.044 ----- 0.373 -0.235 ----- RESID 74 (P): ----- -0.004 0.403 0.410 -0.532 ----- RESID 75 (N): -0.964 0.217 -2.046 -0.055 0.015 -0.034 RESID 76 (P): ----- 0.071 -0.725 -0.851 0.352 ----- RESID 77 (E): 1.548 0.005 -1.250 -1.203 0.880 -0.203 RESID 78 (D): 1.510 0.029 -1.331 -1.089 0.328 -0.051 RESID 79 (R): 2.828 -0.106 -0.344 1.404 1.172 0.627 RESID 80 (S): -0.050 0.089 -0.511 -1.304 0.217 0.821 RESID 81 (P): ----- 0.027 0.776 0.012 0.047 ----- RESID 82 (S): -1.436 0.003 -0.194 -0.500 0.519 -0.003 RESID 83 (P): ----- -0.232 0.497 0.319 -0.188 ----- RESID 84 (E): 0.559 0.158 -0.508 -1.077 0.666 -0.211 RESID 85 (P): ----- 0.034 0.081 0.418 0.109 ----- RESID 86 (I): -2.901 -0.084 -0.922 -0.174 0.928 -0.086 RESID 87 (Y): -3.244 0.496 -0.368 -1.620 1.080 -0.324 RESID 88 (N): 0.011 -0.019 -0.751 -0.818 -1.065 -0.398 RESID 89 (S): -3.047 0.010 0.411 -1.044 0.323 -0.532 RESID 90 (E): 1.932 -0.105 0.009 0.821 1.310 0.081 RESID 91 (G): -0.671 ----- 0.465 0.588 ----- -0.254 RESID 92 (K): -0.599 -0.208 1.503 0.675 -1.075 0.421 RESID 93 (R): -2.977 -0.116 1.490 0.949 -0.636 -0.275 RESID 94 (L): 1.512 -0.515 1.547 2.401 -0.468 0.088 RESID 95 (N): 1.437 0.007 0.547 -1.253 -0.480 0.165 RESID 96 (T): -3.294 -0.166 -0.729 -2.601 0.248 -0.357 RESID 97 (R): 1.262 -0.075 -0.315 -1.419 0.226 -0.030 RESID 98 (E): 2.453 -0.073 -1.949 -1.329 0.757 -0.337 RESID 99 (F): 1.773 0.035 -0.045 -1.117 0.327 0.000 RESID 100 (R): 0.205 ----- -0.325 -0.489 1.133 -0.159 RESID 101 (T): -1.466 0.159 -1.213 -1.850 0.828 -0.452 RESID 102 (R): 0.663 0.521 -0.270 0.817 -0.216 0.678 RESID 103 (K): -1.817 0.070 0.004 0.546 0.436 -0.237 RESID 104 (K): -0.555 -0.148 0.425 0.312 0.578 -0.315 RESID 105 (L): 1.402 0.200 0.330 0.145 0.471 0.100 RESID 106 (E): -0.076 0.036 1.343 0.054 0.725 0.105 RESID 107 (E): 2.040 0.023 -0.582 -0.025 -0.094 -0.279 RESID 108 (E): 2.614 0.013 0.227 0.684 0.420 0.142 RESID 109 (R): -1.815 -0.180 -1.017 0.647 -0.146 0.137 RESID 110 (H): 0.465 -0.023 -0.201 1.500 0.386 -0.140 RESID 111 (N): 1.062 -0.149 0.848 0.020 -0.662 -0.197 RESID 112 (L): 1.911 0.173 -0.238 0.336 0.898 0.329 RESID 113 (I): 0.995 -0.456 -1.343 1.201 1.330 -0.193 RESID 114 (T): -0.788 -0.347 -0.169 -0.615 0.463 -0.267 RESID 115 (E): 1.444 -0.195 -0.269 0.471 0.045 -0.165 RESID 116 (M): -0.188 0.068 -0.067 0.152 0.664 0.048 RESID 117 (V): -1.423 -0.240 -0.588 -1.648 1.263 -0.320 RESID 118 (A): -1.041 -0.023 0.048 -0.612 -0.430 -0.228 RESID 119 (L): 0.463 0.001 0.707 -0.068 0.461 -0.319 RESID 120 (N): -0.569 -0.113 -1.321 -0.166 -1.620 0.370 RESID 121 (P): ----- 0.129 0.145 0.052 0.047 ----- RESID 122 (D): -2.838 -0.081 0.183 0.777 -0.367 -1.162 RESID 123 (F): 1.118 -0.273 -0.181 0.273 -0.040 0.474 RESID 124 (K): 0.294 0.149 -1.146 -0.173 0.630 -0.659 RESID 125 (P): ----- -0.117 ----- -0.209 0.216 ----- RESID 126 (P): ----- -0.013 -0.189 0.139 0.134 ----- RESID 127 (A): 0.693 -0.035 -0.778 0.239 0.028 0.142 RESID 128 (D): -3.180 -0.119 0.623 0.017 -0.334 0.209 RESID 129 (Y): -0.449 0.058 -0.685 -0.435 0.456 0.071 RESID 130 (K): 0.777 -0.067 -1.881 0.544 2.263 -0.446 RESID 131 (P): ----- 0.299 ----- -0.100 0.057 ----- RESID 132 (P): ----- -0.245 0.278 -0.435 -0.181 ----- RESID 133 (A): -0.494 -0.145 0.572 -0.041 -0.012 0.244 RESID 134 (T): 0.517 -0.271 -2.023 -0.740 0.738 -0.004 RESID 135 (R): 2.324 -0.106 0.289 -1.294 0.360 0.163 RESID 136 (V): 9.597 -0.465 -0.206 0.551 0.635 1.019 RESID 137 (S): 1.145 0.135 -0.725 -3.022 0.471 0.278 RESID 138 (D): 6.352 -0.115 0.121 0.686 0.065 -0.139 RESID 139 (K): -0.154 -0.059 0.348 0.220 -0.182 0.415 RESID 140 (V): -1.455 -0.278 0.902 0.658 0.639 -0.318 RESID 141 (M): -3.558 -0.281 0.333 0.966 0.209 -0.069 RESID 142 (I): -6.092 -0.069 0.054 -0.251 0.819 -0.279 RESID 143 (P): ----- -0.092 0.825 0.788 -0.030 ----- RESID 144 (Q): -1.426 -0.197 -0.325 0.333 -0.143 -0.055 DATA CS_STAT_INFO N RMS: 2.129 ppm Count: 103 Average Difference: 0.080 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 123 Average Difference: 0.033 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 115 Average Difference: 0.061 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 119 Average Difference: -0.072 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 0.641 ppm Count: 114 Average Difference: -0.259 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 103 Average Difference: 0.029 +/- 0.343 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 122.599 1.486 RESID 26 (A): HA 4.292 4.292 4.544 -0.252 RESID 26 (A): C 177.101 177.101 177.577 -0.476 RESID 26 (A): CA 52.921 52.921 51.566 1.355 RESID 26 (A): CB 19.426 19.426 19.928 -0.502 RESID 26 (A): H 8.498 8.498 8.325 0.173 RESID 27 (M): N 119.630 119.630 119.123 0.507 RESID 27 (M): HA 4.391 4.391 4.582 -0.191 RESID 27 (M): C 176.296 176.296 175.852 0.444 RESID 27 (M): CA 55.834 55.834 55.849 -0.015 RESID 27 (M): CB 32.663 32.663 32.953 -0.290 RESID 27 (M): H 8.441 8.441 8.192 0.249 RESID 28 (E): N 122.376 122.376 125.005 -2.629 RESID 28 (E): HA 4.214 4.214 4.552 -0.338 RESID 28 (E): C 176.310 176.310 175.705 0.605 RESID 28 (E): CA 56.819 56.819 56.028 0.791 RESID 28 (E): CB 30.252 30.252 30.674 -0.422 RESID 28 (E): H 8.336 8.336 8.543 -0.207 RESID 29 (Q): N 122.010 122.010 118.296 3.714 RESID 29 (Q): HA 4.291 4.291 4.553 -0.262 RESID 29 (Q): C 175.765 175.765 175.672 0.093 RESID 29 (Q): CA 55.839 55.839 54.779 1.060 RESID 29 (Q): CB 29.559 29.559 31.277 -1.718 RESID 29 (Q): H 8.347 8.347 8.633 -0.286 RESID 30 (K): N 123.090 123.090 124.256 -1.166 RESID 30 (K): HA 4.336 4.336 4.390 -0.054 RESID 30 (K): C 176.474 176.474 176.762 -0.288 RESID 30 (K): CA 56.391 56.391 56.377 0.014 RESID 30 (K): CB 32.993 32.993 32.538 0.455 RESID 30 (K): H 8.327 8.327 8.678 -0.351 RESID 31 (T): N 116.800 116.800 118.797 -1.997 RESID 31 (T): HA 4.273 4.273 4.437 -0.164 RESID 31 (T): C 174.071 174.071 174.030 0.041 RESID 31 (T): CA 62.103 62.103 61.695 0.408 RESID 31 (T): CB 69.899 69.899 69.832 0.067 RESID 31 (T): H 8.160 8.160 8.407 -0.247 RESID 32 (V): N 124.108 124.108 125.777 -1.669 RESID 32 (V): HA 4.066 4.066 4.269 -0.203 RESID 32 (V): C 175.573 175.573 174.777 0.796 RESID 32 (V): CA 62.344 62.344 61.992 0.353 RESID 32 (V): CB 32.912 32.912 32.548 0.364 RESID 32 (V): H 8.192 8.192 8.447 -0.255 RESID 33 (I): N 127.371 127.371 129.377 -2.006 RESID 33 (I): HA 4.424 4.424 4.557 -0.133 RESID 33 (I): C 174.335 174.335 174.330 0.005 RESID 33 (I): CA 58.394 58.394 57.008 1.386 RESID 33 (I): CB 38.799 38.799 38.190 0.609 RESID 33 (I): H 8.275 8.275 8.569 -0.294 RESID 34 (P): HA 4.303 4.303 4.546 -0.243 RESID 34 (P): C 177.261 177.261 177.140 0.121 RESID 34 (P): CA 63.672 63.672 62.922 0.750 RESID 34 (P): CB 32.177 32.177 32.249 -0.072 RESID 35 (G): N 109.540 109.540 111.418 -1.878 RESID 35 (G): C 173.906 173.906 174.603 -0.697 RESID 35 (G): CA 45.270 45.270 44.696 0.574 RESID 35 (G): H 8.376 8.376 8.602 -0.226 RESID 36 (M): N 120.834 120.834 121.007 -0.173 RESID 36 (M): HA 4.780 4.780 4.637 0.143 RESID 36 (M): C 174.235 174.235 174.395 -0.160 RESID 36 (M): CA 53.258 53.258 54.409 -1.151 RESID 36 (M): CB 32.734 32.734 32.636 0.098 RESID 36 (M): H 7.986 7.986 8.133 -0.147 RESID 37 (P): HA 4.462 4.462 4.512 -0.050 RESID 37 (P): C 176.736 176.736 176.122 0.614 RESID 37 (P): CA 63.258 63.258 62.609 0.648 RESID 37 (P): CB 32.200 32.200 32.111 0.090 RESID 38 (T): N 115.642 115.642 116.242 -0.600 RESID 38 (T): HA 4.226 4.226 4.354 -0.128 RESID 38 (T): C 174.164 174.164 174.881 -0.717 RESID 38 (T): CA 62.462 62.462 61.997 0.465 RESID 38 (T): CB 69.874 69.874 69.925 -0.051 RESID 38 (T): H 8.189 8.189 8.193 -0.004 RESID 39 (V): N 123.700 123.700 126.112 -2.412 RESID 39 (V): HA 4.079 4.079 4.230 -0.151 RESID 39 (V): C 175.177 175.177 175.990 -0.813 RESID 39 (V): CA 61.991 61.991 61.566 0.425 RESID 39 (V): CB 32.898 32.898 33.085 -0.187 RESID 39 (V): H 8.036 8.036 8.340 -0.304 RESID 40 (I): N 127.780 127.780 128.171 -0.391 RESID 40 (I): HA 4.177 4.177 4.139 0.038 RESID 40 (I): C 173.894 173.894 174.691 -0.797 RESID 40 (I): CA 57.911 57.911 60.069 -2.158 RESID 40 (I): CB 38.633 38.633 37.264 1.369 RESID 40 (I): H 8.236 8.236 8.431 -0.195 RESID 41 (P): HA 4.491 4.491 4.733 -0.242 RESID 41 (P): CA 61.624 61.624 60.969 0.654 RESID 41 (P): CB 31.102 31.102 31.160 -0.058 RESID 42 (P): HA 4.255 4.255 4.371 -0.116 RESID 42 (P): C 177.721 177.721 178.215 -0.494 RESID 42 (P): CA 62.800 62.800 63.049 -0.249 RESID 42 (P): CB 32.355 32.355 31.960 0.395 RESID 43 (G): N 107.305 107.305 107.048 0.257 RESID 43 (G): C 174.642 174.642 174.092 0.550 RESID 43 (G): CA 45.718 45.718 44.826 0.892 RESID 43 (G): H 8.321 8.321 8.594 -0.273 RESID 44 (L): N 120.897 120.897 121.439 -0.542 RESID 44 (L): HA 4.529 4.529 4.570 -0.041 RESID 44 (L): C 178.580 178.580 176.261 2.319 RESID 44 (L): CA 54.550 54.550 53.887 0.663 RESID 44 (L): CB 42.579 42.579 43.163 -0.584 RESID 44 (L): H 8.043 8.043 7.731 0.312 RESID 45 (T): N 113.195 113.195 111.506 1.689 RESID 45 (T): HA 4.386 4.386 4.545 -0.159 RESID 45 (T): C 175.377 175.377 175.317 0.060 RESID 45 (T): CA 61.188 61.188 60.428 0.760 RESID 45 (T): CB 71.043 71.043 70.684 0.359 RESID 45 (T): H 8.427 8.427 8.011 0.416 RESID 46 (R): N 121.322 121.322 122.064 -0.742 RESID 46 (R): HA 4.037 4.037 4.077 -0.040 RESID 46 (R): C 179.309 179.309 178.091 1.218 RESID 46 (R): CA 59.384 59.384 59.526 -0.142 RESID 46 (R): CB 29.816 29.816 29.319 0.497 RESID 46 (R): H 8.832 8.832 8.977 -0.145 RESID 47 (E): N 119.109 119.109 120.292 -1.183 RESID 47 (E): HA 4.009 4.009 4.109 -0.100 RESID 47 (E): C 178.931 178.931 179.045 -0.114 RESID 47 (E): CA 60.276 60.276 59.980 0.296 RESID 47 (E): CB 29.291 29.291 28.652 0.638 RESID 47 (E): H 8.754 8.754 8.618 0.136 RESID 48 (Q): N 119.556 119.556 120.017 -0.461 RESID 48 (Q): HA 4.066 4.066 3.954 0.112 RESID 48 (Q): C 179.286 179.286 178.165 1.121 RESID 48 (Q): CA 58.215 58.215 59.165 -0.950 RESID 48 (Q): CB 29.667 29.667 28.664 1.003 RESID 48 (Q): H 7.711 7.711 8.408 -0.697 RESID 49 (E): N 122.227 122.227 120.773 1.454 RESID 49 (E): HA 3.873 3.873 3.907 -0.034 RESID 49 (E): C 177.879 177.879 179.004 -1.125 RESID 49 (E): CA 59.958 59.958 60.101 -0.143 RESID 49 (E): CB 29.778 29.778 29.531 0.247 RESID 49 (E): H 8.730 8.730 8.709 0.021 RESID 50 (R): N 119.109 119.109 118.878 0.231 RESID 50 (R): HA 4.069 4.069 4.078 -0.009 RESID 50 (R): C 177.567 177.567 178.638 -1.071 RESID 50 (R): CA 58.226 58.226 58.145 0.081 RESID 50 (R): CB 29.096 29.096 29.276 -0.180 RESID 50 (R): H 7.906 7.906 8.305 -0.399 RESID 51 (A): N 119.411 119.411 123.115 -3.704 RESID 51 (A): HA 3.804 3.804 3.877 -0.073 RESID 51 (A): C 178.740 178.740 179.035 -0.295 RESID 51 (A): CA 55.235 55.235 55.047 0.188 RESID 51 (A): CB 18.259 18.259 18.276 -0.017 RESID 51 (A): H 7.956 7.956 8.478 -0.522 RESID 52 (Y): N 119.160 119.160 120.531 -1.371 RESID 52 (Y): HA 4.058 4.058 4.188 -0.130 RESID 52 (Y): C 177.367 177.367 177.775 -0.408 RESID 52 (Y): CA 61.605 61.605 61.470 0.135 RESID 52 (Y): CB 38.709 38.709 38.660 0.049 RESID 52 (Y): H 7.854 7.854 8.031 -0.177 RESID 53 (I): N 119.173 119.173 119.701 -0.528 RESID 53 (I): HA 3.602 3.602 3.313 0.289 RESID 53 (I): C 178.711 178.711 178.043 0.668 RESID 53 (I): CA 64.188 64.188 65.832 -1.644 RESID 53 (I): CB 38.314 38.314 37.978 0.336 RESID 53 (I): H 7.809 7.809 8.426 -0.617 RESID 54 (V): N 121.549 121.549 119.897 1.652 RESID 54 (V): HA 3.474 3.474 3.391 0.083 RESID 54 (V): C 177.992 177.992 177.584 0.408 RESID 54 (V): CA 66.995 66.995 67.075 -0.080 RESID 54 (V): CB 31.231 31.231 31.355 -0.124 RESID 54 (V): H 8.572 8.572 8.590 -0.018 RESID 55 (Q): N 119.997 119.997 119.931 0.066 RESID 55 (Q): HA 3.701 3.701 3.886 -0.185 RESID 55 (Q): C 178.604 178.604 178.459 0.145 RESID 55 (Q): CA 60.195 60.195 59.173 1.022 RESID 55 (Q): CB 28.142 28.142 28.666 -0.524 RESID 55 (Q): H 8.183 8.183 7.982 0.201 RESID 56 (L): N 119.605 119.605 119.095 0.510 RESID 56 (L): HA 3.946 3.946 3.829 0.117 RESID 56 (L): C 180.439 180.439 179.394 1.045 RESID 56 (L): CA 58.235 58.235 57.591 0.644 RESID 56 (L): CB 41.849 41.849 41.400 0.449 RESID 56 (L): H 7.586 7.586 7.802 -0.216 RESID 57 (Q): N 120.332 120.332 118.652 1.680 RESID 57 (Q): HA 4.109 4.109 3.976 0.133 RESID 57 (Q): C 179.166 179.166 178.702 0.464 RESID 57 (Q): CA 59.390 59.390 58.828 0.562 RESID 57 (Q): CB 29.490 29.490 28.707 0.783 RESID 57 (Q): H 8.046 8.046 7.831 0.215 RESID 58 (I): N 120.945 120.945 120.911 0.034 RESID 58 (I): HA 3.405 3.405 3.590 -0.185 RESID 58 (I): C 179.368 179.368 178.106 1.262 RESID 58 (I): CA 67.066 67.066 65.854 1.212 RESID 58 (I): CB 38.256 38.256 37.787 0.469 RESID 58 (I): H 8.778 8.778 8.469 0.309 RESID 59 (E): N 122.689 122.689 118.950 3.739 RESID 59 (E): HA 4.047 4.047 3.942 0.105 RESID 59 (E): C 178.901 178.901 178.712 0.189 RESID 59 (E): CA 59.864 59.864 59.487 0.377 RESID 59 (E): CB 29.536 29.536 28.953 0.583 RESID 59 (E): H 8.305 8.305 8.540 -0.235 RESID 60 (D): N 121.505 121.505 121.442 0.063 RESID 60 (D): HA 4.437 4.437 4.385 0.052 RESID 60 (D): C 178.312 178.312 178.633 -0.321 RESID 60 (D): CA 58.115 58.115 57.157 0.958 RESID 60 (D): CB 42.248 42.248 41.145 1.103 RESID 60 (D): H 8.142 8.142 7.724 0.418 RESID 61 (L): N 118.666 118.666 120.127 -1.461 RESID 61 (L): HA 3.925 3.925 3.917 0.008 RESID 61 (L): C 178.866 178.866 179.078 -0.212 RESID 61 (L): CA 58.302 58.302 58.325 -0.023 RESID 61 (L): CB 42.610 42.610 41.958 0.652 RESID 61 (L): H 8.425 8.425 8.553 -0.128 RESID 62 (T): N 115.786 115.786 114.530 1.256 RESID 62 (T): HA 3.771 3.771 3.959 -0.188 RESID 62 (T): C 175.988 175.988 176.270 -0.282 RESID 62 (T): CA 67.649 67.649 67.463 0.186 RESID 62 (T): CB 68.848 68.848 68.414 0.434 RESID 62 (T): H 8.340 8.340 8.464 -0.124 RESID 63 (R): N 122.111 122.111 121.435 0.676 RESID 63 (R): HA 3.989 3.989 3.945 0.044 RESID 63 (R): C 179.715 179.715 178.056 1.659 RESID 63 (R): CA 60.086 60.086 59.612 0.474 RESID 63 (R): CB 29.811 29.811 30.211 -0.400 RESID 63 (R): H 8.024 8.024 8.229 -0.205 RESID 64 (K): N 120.824 120.824 120.650 0.174 RESID 64 (K): HA 3.854 3.854 4.060 -0.206 RESID 64 (K): C 178.707 178.707 179.094 -0.387 RESID 64 (K): CA 60.555 60.555 59.507 1.048 RESID 64 (K): CB 33.178 33.178 32.383 0.795 RESID 64 (K): H 8.130 8.130 7.729 0.401 RESID 65 (L): N 118.497 118.497 115.289 3.208 RESID 65 (L): HA 3.969 3.969 4.205 -0.236 RESID 65 (L): C 179.023 179.023 178.870 0.153 RESID 65 (L): CA 57.281 57.281 57.370 -0.089 RESID 65 (L): CB 42.390 42.390 41.571 0.819 RESID 65 (L): H 8.108 8.108 8.347 -0.239 RESID 66 (R): N 119.000 119.000 118.175 0.825 RESID 66 (R): HA 4.214 4.214 4.263 -0.049 RESID 66 (R): C 178.064 178.064 178.070 -0.006 RESID 66 (R): CA 58.224 58.224 57.759 0.465 RESID 66 (R): CB 30.623 30.623 30.728 -0.105 RESID 66 (R): H 8.102 8.102 8.126 -0.024 RESID 67 (T): N 109.849 109.849 108.727 1.122 RESID 67 (T): HA 4.313 4.313 4.479 -0.166 RESID 67 (T): C 175.834 175.834 176.124 -0.290 RESID 67 (T): CA 62.681 62.681 62.140 0.541 RESID 67 (T): CB 70.768 70.768 69.879 0.889 RESID 67 (T): H 7.956 7.956 8.075 -0.119 RESID 68 (G): N 110.673 110.673 111.226 -0.553 RESID 68 (G): C 173.968 173.968 173.900 0.068 RESID 68 (G): CA 46.030 46.030 45.224 0.806 RESID 68 (G): H 8.016 8.016 8.151 -0.135 RESID 69 (D): N 121.490 121.490 120.747 0.743 RESID 69 (D): HA 4.655 4.655 4.837 -0.182 RESID 69 (D): C 175.983 175.983 176.177 -0.194 RESID 69 (D): CA 53.855 53.855 53.022 0.833 RESID 69 (D): CB 40.646 40.646 40.419 0.227 RESID 69 (D): H 8.048 8.048 7.845 0.203 RESID 70 (L): N 120.838 120.838 123.178 -2.340 RESID 70 (L): HA 4.139 4.139 4.546 -0.407 RESID 70 (L): C 177.530 177.530 177.951 -0.421 RESID 70 (L): CA 55.280 55.280 54.158 1.122 RESID 70 (L): CB 42.136 42.136 42.353 -0.217 RESID 70 (L): H 7.988 7.988 7.834 0.154 RESID 71 (G): N 108.059 108.059 107.330 0.729 RESID 71 (G): C 173.936 173.936 174.885 -0.949 RESID 71 (G): CA 45.558 45.558 45.553 0.005 RESID 71 (G): H 8.341 8.341 8.209 0.132 RESID 72 (I): N 121.037 121.037 122.369 -1.332 RESID 72 (I): HA 4.394 4.394 4.390 0.004 RESID 72 (I): C 174.227 174.227 174.599 -0.372 RESID 72 (I): CA 58.539 58.539 57.484 1.055 RESID 72 (I): CB 38.810 38.810 38.304 0.506 RESID 72 (I): H 7.793 7.793 7.902 -0.109 RESID 73 (P): HA 4.622 4.622 4.683 -0.061 RESID 73 (P): CA 61.640 61.640 61.965 -0.325 RESID 73 (P): CB 31.104 31.104 31.352 -0.249 RESID 74 (P): HA 4.372 4.372 4.432 -0.060 RESID 74 (P): C 176.423 176.423 175.988 0.435 RESID 74 (P): CA 63.041 63.041 63.226 -0.185 RESID 74 (P): CB 32.030 32.030 32.542 -0.512 RESID 75 (N): N 119.550 119.550 121.809 -2.259 RESID 75 (N): HA 4.929 4.929 4.956 -0.027 RESID 75 (N): C 174.066 174.066 175.883 -1.817 RESID 75 (N): CA 51.151 51.151 50.520 0.631 RESID 75 (N): CB 38.924 38.924 39.726 -0.802 RESID 75 (N): H 8.422 8.422 8.375 0.047 RESID 76 (P): HA 4.293 4.293 4.129 0.164 RESID 76 (P): C 177.322 177.322 178.023 -0.701 RESID 76 (P): CA 64.384 64.384 65.414 -1.030 RESID 76 (P): CB 32.236 32.236 31.803 0.433 RESID 77 (E): N 118.523 118.523 115.299 3.224 RESID 77 (E): HA 4.176 4.176 4.227 -0.051 RESID 77 (E): C 176.403 176.403 178.586 -2.183 RESID 77 (E): CA 56.977 56.977 57.757 -0.780 RESID 77 (E): CB 29.860 29.860 28.585 1.275 RESID 77 (E): H 8.426 8.426 8.585 -0.159 RESID 78 (D): N 120.581 120.581 119.732 0.849 RESID 78 (D): HA 4.543 4.543 4.520 0.023 RESID 78 (D): C 176.085 176.085 176.783 -0.698 RESID 78 (D): CA 54.544 54.544 55.818 -1.274 RESID 78 (D): CB 41.239 41.239 41.172 0.067 RESID 78 (D): H 7.941 7.941 8.233 -0.292 RESID 79 (R): N 121.043 121.043 118.077 2.966 RESID 79 (R): HA 4.325 4.325 4.334 -0.009 RESID 79 (R): C 176.123 176.123 176.360 -0.237 RESID 79 (R): CA 55.927 55.927 55.999 -0.072 RESID 79 (R): CB 30.650 30.650 29.421 1.229 RESID 79 (R): H 8.066 8.066 7.658 0.408 RESID 80 (S): N 118.338 118.338 117.960 0.378 RESID 80 (S): HA 4.672 4.672 4.764 -0.092 RESID 80 (S): C 172.577 172.577 172.480 0.097 RESID 80 (S): CA 56.564 56.564 56.156 0.408 RESID 80 (S): CB 63.415 63.415 63.537 -0.122 RESID 80 (S): H 8.281 8.281 7.605 0.676 RESID 81 (P): HA 4.420 4.420 4.378 0.042 RESID 81 (P): C 176.727 176.727 176.015 0.712 RESID 81 (P): CA 63.263 63.263 63.050 0.213 RESID 81 (P): CB 32.052 32.052 32.199 -0.147 RESID 82 (S): N 117.341 117.341 119.059 -1.718 RESID 82 (S): HA 4.693 4.693 4.416 0.277 RESID 82 (S): C 172.803 172.803 173.103 -0.300 RESID 82 (S): CA 56.288 56.288 57.394 -1.106 RESID 82 (S): CB 63.500 63.500 63.293 0.207 RESID 82 (S): H 8.280 8.280 8.288 -0.008 RESID 83 (P): HA 4.311 4.311 4.377 -0.066 RESID 83 (P): C 176.273 176.273 175.734 0.539 RESID 83 (P): CA 63.115 63.115 63.118 -0.003 RESID 83 (P): CB 32.099 32.099 32.279 -0.180 RESID 84 (E): N 122.213 122.213 122.237 -0.024 RESID 84 (E): HA 4.493 4.493 4.401 0.092 RESID 84 (E): C 174.546 174.546 175.433 -0.887 RESID 84 (E): CA 54.529 54.529 54.959 -0.430 RESID 84 (E): CB 29.938 29.938 29.551 0.387 RESID 84 (E): H 8.230 8.230 8.351 -0.121 RESID 85 (P): HA 4.415 4.415 4.467 -0.052 RESID 85 (P): C 176.024 176.024 175.510 0.514 RESID 85 (P): CA 63.242 63.242 62.330 0.912 RESID 85 (P): CB 32.189 32.189 32.501 -0.312 RESID 86 (I): N 120.281 120.281 119.621 0.660 RESID 86 (I): HA 4.062 4.062 4.036 0.026 RESID 86 (I): C 175.419 175.419 175.895 -0.476 RESID 86 (I): CA 61.029 61.029 60.410 0.619 RESID 86 (I): CB 39.258 39.258 39.181 0.077 RESID 86 (I): H 7.980 7.980 8.144 -0.164 RESID 87 (Y): N 123.089 123.089 125.253 -2.164 RESID 87 (Y): HA 4.817 4.817 4.576 0.241 RESID 87 (Y): C 175.920 175.920 176.419 -0.499 RESID 87 (Y): CA 57.197 57.197 57.987 -0.790 RESID 87 (Y): CB 40.178 40.178 39.076 1.102 RESID 87 (Y): H 8.194 8.194 8.461 -0.267 RESID 88 (N): N 120.117 120.117 120.320 -0.203 RESID 88 (N): HA 4.745 4.745 4.781 -0.036 RESID 88 (N): C 176.275 176.275 176.814 -0.539 RESID 88 (N): CA 52.286 52.286 53.489 -1.204 RESID 88 (N): CB 39.082 39.082 39.217 -0.135 RESID 88 (N): H 8.386 8.386 8.964 -0.578 RESID 89 (S): N 115.826 115.826 116.480 -0.654 RESID 89 (S): HA 4.248 4.248 4.223 0.025 RESID 89 (S): C 175.066 175.066 174.798 0.268 RESID 89 (S): CA 60.012 60.012 60.634 -0.622 RESID 89 (S): CB 63.400 63.400 62.983 0.417 RESID 89 (S): H 8.371 8.371 8.647 -0.276 RESID 90 (E): N 121.062 121.062 119.660 1.402 RESID 90 (E): HA 4.278 4.278 4.325 -0.047 RESID 90 (E): C 176.936 176.936 176.711 0.225 RESID 90 (E): CA 56.781 56.781 56.022 0.759 RESID 90 (E): CB 30.063 30.063 29.231 0.832 RESID 90 (E): H 8.018 8.018 8.258 -0.240 RESID 91 (G): N 108.499 108.499 108.989 -0.490 RESID 91 (G): C 174.115 174.115 173.432 0.683 RESID 91 (G): CA 45.744 45.744 44.994 0.750 RESID 91 (G): H 8.199 8.199 8.203 -0.004 RESID 92 (K): N 120.638 120.638 119.907 0.731 RESID 92 (K): HA 4.309 4.309 4.604 -0.295 RESID 92 (K): C 176.453 176.453 174.639 1.814 RESID 92 (K): CA 55.856 55.856 54.895 0.961 RESID 92 (K): CB 33.109 33.109 34.925 -1.816 RESID 92 (K): H 7.956 7.956 7.565 0.391 RESID 93 (R): N 122.999 122.999 124.113 -1.114 RESID 93 (R): HA 4.191 4.191 4.405 -0.214 RESID 93 (R): C 176.325 176.325 174.375 1.950 RESID 93 (R): CA 56.382 56.382 55.432 0.950 RESID 93 (R): CB 30.656 30.656 32.266 -1.609 RESID 93 (R): H 8.403 8.403 8.601 -0.198 RESID 94 (L): N 124.100 124.100 121.784 2.316 RESID 94 (L): HA 4.263 4.263 4.725 -0.462 RESID 94 (L): C 176.993 176.993 175.064 1.929 RESID 94 (L): CA 55.034 55.034 53.005 2.029 RESID 94 (L): CB 42.941 42.941 44.144 -1.203 RESID 94 (L): H 8.283 8.283 8.284 -0.001 RESID 95 (N): N 119.593 119.593 118.120 1.473 RESID 95 (N): HA 4.747 4.747 4.789 -0.042 RESID 95 (N): C 175.598 175.598 174.840 0.758 RESID 95 (N): CA 52.680 52.680 53.756 -1.076 RESID 95 (N): CB 38.723 38.723 39.294 -0.571 RESID 95 (N): H 8.460 8.460 8.237 0.223 RESID 96 (T): N 114.100 114.100 116.292 -2.192 RESID 96 (T): HA 4.226 4.226 4.535 -0.309 RESID 96 (T): C 175.186 175.186 175.065 0.121 RESID 96 (T): CA 62.203 62.203 64.728 -2.526 RESID 96 (T): CB 69.880 69.880 69.920 -0.040 RESID 96 (T): H 8.031 8.031 8.812 -0.781 RESID 97 (R): N 122.587 122.587 122.156 0.431 RESID 97 (R): HA 4.113 4.113 4.350 -0.237 RESID 97 (R): C 177.938 177.938 178.087 -0.149 RESID 97 (R): CA 58.412 58.412 58.914 -0.502 RESID 97 (R): CB 30.297 30.297 28.964 1.333 RESID 97 (R): H 8.502 8.502 8.538 -0.036 RESID 98 (E): N 121.548 121.548 120.607 0.941 RESID 98 (E): HA 4.017 4.017 4.146 -0.129 RESID 98 (E): C 177.113 177.113 178.896 -1.783 RESID 98 (E): CA 58.680 58.680 59.760 -1.080 RESID 98 (E): CB 29.666 29.666 28.939 0.727 RESID 98 (E): H 8.517 8.517 8.888 -0.371 RESID 99 (F): N 121.388 121.388 120.387 1.001 RESID 99 (F): HA 4.322 4.322 4.217 0.105 RESID 99 (F): C 177.070 177.070 177.080 -0.010 RESID 99 (F): CA 60.075 60.075 61.567 -1.492 RESID 99 (F): CB 39.486 39.486 39.266 0.220 RESID 99 (F): H 8.176 8.176 8.089 0.087 RESID 100 (R): N 120.211 120.211 119.286 0.925 RESID 100 (R): C 178.159 178.159 178.678 -0.519 RESID 100 (R): CA 58.533 58.533 60.140 -1.607 RESID 100 (R): CB 30.588 30.588 30.230 0.358 RESID 100 (R): H 8.377 8.377 8.365 0.012 RESID 101 (T): N 115.416 115.416 115.901 -0.485 RESID 101 (T): HA 4.022 4.022 4.024 -0.002 RESID 101 (T): C 175.301 175.301 176.918 -1.617 RESID 101 (T): CA 65.141 65.141 66.476 -1.335 RESID 101 (T): CB 69.305 69.305 68.303 1.002 RESID 101 (T): H 7.992 7.992 7.691 0.301 RESID 102 (R): N 122.212 122.212 121.356 0.856 RESID 102 (R): HA 4.307 4.307 4.007 0.300 RESID 102 (R): C 177.644 177.644 178.331 -0.687 RESID 102 (R): CA 60.611 60.611 59.468 1.143 RESID 102 (R): CB 29.808 29.808 30.021 -0.213 RESID 102 (R): H 8.369 8.369 7.682 0.687 RESID 103 (K): N 117.591 117.591 120.170 -2.579 RESID 103 (K): HA 3.960 3.960 3.836 0.124 RESID 103 (K): C 178.913 178.913 178.645 0.268 RESID 103 (K): CA 59.050 59.050 58.965 0.085 RESID 103 (K): CB 32.141 32.141 31.863 0.278 RESID 103 (K): H 7.941 7.941 8.505 -0.564 RESID 104 (K): N 119.769 119.769 119.793 -0.024 RESID 104 (K): HA 4.146 4.146 4.088 0.058 RESID 104 (K): C 179.377 179.377 178.794 0.583 RESID 104 (K): CA 58.979 58.979 58.761 0.218 RESID 104 (K): CB 32.191 32.191 31.578 0.613 RESID 104 (K): H 7.615 7.615 7.885 -0.270 RESID 105 (L): N 120.500 120.500 119.138 1.362 RESID 105 (L): HA 4.117 4.117 3.978 0.139 RESID 105 (L): C 179.481 179.481 179.103 0.378 RESID 105 (L): CA 58.261 58.261 58.077 0.184 RESID 105 (L): CB 42.004 42.004 41.487 0.517 RESID 105 (L): H 8.057 8.057 7.649 0.408 RESID 106 (E): N 118.803 118.803 118.644 0.159 RESID 106 (E): HA 3.989 3.989 3.978 0.011 RESID 106 (E): C 180.577 180.577 179.331 1.246 RESID 106 (E): CA 59.810 59.810 59.717 0.093 RESID 106 (E): CB 30.009 30.009 29.184 0.825 RESID 106 (E): H 8.652 8.652 8.337 0.315 RESID 107 (E): N 122.396 122.396 119.526 2.870 RESID 107 (E): HA 4.106 4.106 4.253 -0.147 RESID 107 (E): C 178.457 178.457 179.237 -0.780 RESID 107 (E): CA 59.826 59.826 58.889 0.937 RESID 107 (E): CB 29.562 29.562 29.144 0.418 RESID 107 (E): H 8.281 8.281 8.508 -0.227 RESID 108 (E): N 120.976 120.976 119.441 1.535 RESID 108 (E): HA 4.092 4.092 4.034 0.058 RESID 108 (E): C 179.343 179.343 179.161 0.182 RESID 108 (E): CA 59.696 59.696 59.180 0.516 RESID 108 (E): CB 29.570 29.570 29.281 0.289 RESID 108 (E): H 8.321 8.321 8.283 0.038 RESID 109 (R): N 118.559 118.559 119.788 -1.229 RESID 109 (R): HA 3.792 3.792 3.929 -0.137 RESID 109 (R): C 177.178 177.178 178.078 -0.900 RESID 109 (R): CA 60.483 60.483 59.759 0.724 RESID 109 (R): CB 30.149 30.149 30.267 -0.118 RESID 109 (R): H 8.594 8.594 8.238 0.356 RESID 110 (H): N 119.632 119.632 118.959 0.673 RESID 110 (H): HA 4.341 4.341 4.234 0.107 RESID 110 (H): C 177.578 177.578 177.313 0.265 RESID 110 (H): CA 60.617 60.617 59.653 0.965 RESID 110 (H): CB 30.509 30.509 30.108 0.401 RESID 110 (H): H 8.465 8.465 8.294 0.171 RESID 111 (N): N 119.587 119.587 118.459 1.128 RESID 111 (N): HA 4.278 4.278 4.241 0.037 RESID 111 (N): C 178.630 178.630 177.929 0.701 RESID 111 (N): CA 56.281 56.281 55.874 0.407 RESID 111 (N): CB 37.695 37.695 38.111 -0.416 RESID 111 (N): H 8.323 8.323 8.552 -0.229 RESID 112 (L): N 122.320 122.320 120.389 1.931 RESID 112 (L): HA 4.116 4.116 3.977 0.139 RESID 112 (L): C 178.539 178.539 178.705 -0.166 RESID 112 (L): CA 57.979 57.979 57.761 0.218 RESID 112 (L): CB 42.594 42.594 41.786 0.808 RESID 112 (L): H 7.966 7.966 7.589 0.377 RESID 113 (I): N 121.495 121.495 120.220 1.275 RESID 113 (I): HA 3.236 3.236 3.683 -0.447 RESID 113 (I): C 176.959 176.959 178.360 -1.401 RESID 113 (I): CA 66.054 66.054 64.428 1.626 RESID 113 (I): CB 37.603 37.603 36.124 1.479 RESID 113 (I): H 8.472 8.472 8.391 0.081 RESID 114 (T): N 115.066 115.066 115.636 -0.570 RESID 114 (T): HA 3.718 3.718 3.934 -0.216 RESID 114 (T): C 176.559 176.559 176.584 -0.025 RESID 114 (T): CA 66.700 66.700 67.201 -0.501 RESID 114 (T): CB 68.759 68.759 68.467 0.292 RESID 114 (T): H 8.075 8.075 8.224 -0.149 RESID 115 (E): N 123.259 123.259 122.008 1.251 RESID 115 (E): HA 3.932 3.932 4.099 -0.167 RESID 115 (E): C 178.191 178.191 178.389 -0.198 RESID 115 (E): CA 59.340 59.340 58.812 0.528 RESID 115 (E): CB 29.399 29.399 29.242 0.157 RESID 115 (E): H 7.368 7.368 7.611 -0.243 RESID 116 (M): N 119.844 119.844 120.156 -0.312 RESID 116 (M): HA 4.014 4.014 3.969 0.045 RESID 116 (M): C 177.888 177.888 178.018 -0.130 RESID 116 (M): CA 57.183 57.183 59.278 -2.095 RESID 116 (M): CB 32.126 32.126 32.282 -0.156 RESID 116 (M): H 8.373 8.373 8.327 0.046 RESID 117 (V): N 117.572 117.572 119.751 -2.179 RESID 117 (V): HA 3.896 3.896 4.074 -0.178 RESID 117 (V): C 177.567 177.567 177.589 -0.022 RESID 117 (V): CA 64.870 64.870 66.162 -1.292 RESID 117 (V): CB 32.002 32.002 31.729 0.273 RESID 117 (V): H 8.279 8.279 8.405 -0.126 RESID 118 (A): N 120.560 120.560 121.504 -0.944 RESID 118 (A): HA 4.136 4.136 4.148 -0.012 RESID 118 (A): C 179.595 179.595 179.230 0.365 RESID 118 (A): CA 54.103 54.103 54.712 -0.609 RESID 118 (A): CB 18.250 18.250 18.686 -0.436 RESID 118 (A): H 7.074 7.074 7.350 -0.276 RESID 119 (L): N 117.987 117.987 117.462 0.525 RESID 119 (L): HA 4.140 4.140 4.130 0.010 RESID 119 (L): C 177.863 177.863 177.135 0.728 RESID 119 (L): CA 56.672 56.672 56.791 -0.119 RESID 119 (L): CB 43.234 43.234 42.746 0.488 RESID 119 (L): H 7.525 7.525 7.722 -0.197 RESID 120 (N): N 115.338 115.338 115.857 -0.519 RESID 120 (N): HA 5.018 5.018 5.135 -0.117 RESID 120 (N): C 172.510 172.510 173.991 -1.481 RESID 120 (N): CA 50.101 50.101 50.103 -0.002 RESID 120 (N): CB 39.305 39.305 40.704 -1.399 RESID 120 (N): H 8.467 8.467 8.010 0.457 RESID 121 (P): HA 4.656 4.656 4.497 0.159 RESID 121 (P): C 177.020 177.020 176.702 0.318 RESID 121 (P): CA 64.298 64.298 64.336 -0.038 RESID 121 (P): CB 32.299 32.299 32.314 -0.015 RESID 122 (D): N 115.744 115.744 117.862 -2.118 RESID 122 (D): HA 4.669 4.669 4.692 -0.023 RESID 122 (D): C 176.004 176.004 175.529 0.475 RESID 122 (D): CA 54.366 54.366 53.448 0.918 RESID 122 (D): CB 41.324 41.324 41.571 -0.246 RESID 122 (D): H 7.600 7.600 8.048 -0.448 RESID 123 (F): N 122.722 122.722 121.579 1.143 RESID 123 (F): HA 4.135 4.135 4.548 -0.413 RESID 123 (F): C 173.954 173.954 174.639 -0.685 RESID 123 (F): CA 58.993 58.993 58.151 0.842 RESID 123 (F): CB 39.596 39.596 39.431 0.165 RESID 123 (F): H 7.940 7.940 7.433 0.507 RESID 124 (K): N 129.400 129.400 130.257 -0.857 RESID 124 (K): HA 4.559 4.559 4.374 0.185 RESID 124 (K): C 172.622 172.622 173.962 -1.340 RESID 124 (K): CA 51.815 51.815 53.014 -1.199 RESID 124 (K): CB 32.581 32.581 31.353 1.228 RESID 124 (K): H 7.602 7.602 8.323 -0.721 RESID 125 (P): HA 4.089 4.089 3.923 0.166 RESID 125 (P): CA 60.996 60.996 61.463 -0.467 RESID 125 (P): CB 31.067 31.067 31.244 -0.176 RESID 126 (P): HA 4.374 4.374 4.388 -0.014 RESID 126 (P): C 177.630 177.630 177.766 -0.136 RESID 126 (P): CA 62.813 62.813 62.712 0.102 RESID 126 (P): CB 32.321 32.321 32.367 -0.046 RESID 127 (A): N 123.830 123.830 123.038 0.792 RESID 127 (A): HA 4.058 4.058 4.070 -0.012 RESID 127 (A): C 177.641 177.641 178.996 -1.355 RESID 127 (A): CA 54.602 54.602 54.425 0.177 RESID 127 (A): CB 18.849 18.849 18.646 0.203 RESID 127 (A): H 8.630 8.630 8.626 0.004 RESID 128 (D): N 112.924 112.924 116.060 -3.136 RESID 128 (D): HA 4.451 4.451 4.533 -0.082 RESID 128 (D): C 175.724 175.724 176.017 -0.293 RESID 128 (D): CA 53.604 53.604 54.744 -1.140 RESID 128 (D): CB 40.418 40.418 41.063 -0.645 RESID 128 (D): H 8.335 8.335 8.380 -0.045 RESID 129 (Y): N 121.114 121.114 122.874 -1.760 RESID 129 (Y): HA 4.362 4.362 4.405 -0.043 RESID 129 (Y): C 174.190 174.190 174.593 -0.403 RESID 129 (Y): CA 58.412 58.412 59.016 -0.604 RESID 129 (Y): CB 39.059 39.059 38.309 0.750 RESID 129 (Y): H 7.600 7.600 7.616 -0.016 RESID 130 (K): N 129.875 129.875 129.035 0.840 RESID 130 (K): HA 4.318 4.318 4.500 -0.182 RESID 130 (K): C 172.314 172.314 174.140 -1.826 RESID 130 (K): CA 52.570 52.570 51.972 0.598 RESID 130 (K): CB 33.663 33.663 33.596 0.067 RESID 130 (K): H 7.695 7.695 8.312 -0.617 RESID 131 (P): HA 4.277 4.277 4.445 -0.168 RESID 131 (P): CA 61.058 61.058 61.535 -0.477 RESID 131 (P): CB 30.852 30.852 30.840 0.011 RESID 132 (P): HA 4.244 4.244 4.422 -0.178 RESID 132 (P): C 176.459 176.459 176.199 0.260 RESID 132 (P): CA 62.874 62.874 62.527 0.347 RESID 132 (P): CB 32.047 32.047 32.633 -0.586 RESID 133 (A): N 124.170 124.170 123.355 0.815 RESID 133 (A): HA 4.250 4.250 4.327 -0.077 RESID 133 (A): C 177.870 177.870 177.799 0.071 RESID 133 (A): CA 52.508 52.508 53.401 -0.893 RESID 133 (A): CB 19.303 19.303 19.338 -0.035 RESID 133 (A): H 8.311 8.311 8.533 -0.222 RESID 134 (T): N 113.807 113.807 111.859 1.948 RESID 134 (T): HA 4.228 4.228 4.474 -0.246 RESID 134 (T): C 174.282 174.282 174.268 0.014 RESID 134 (T): CA 62.127 62.127 60.704 1.423 RESID 134 (T): CB 69.870 69.870 70.430 -0.559 RESID 134 (T): H 8.019 8.019 7.654 0.365 RESID 135 (R): N 124.165 124.165 123.903 0.262 RESID 135 (R): HA 4.349 4.349 4.359 -0.010 RESID 135 (R): C 176.217 176.217 176.444 -0.227 RESID 135 (R): CA 55.993 55.993 55.839 0.154 RESID 135 (R): CB 30.992 30.992 28.749 2.243 RESID 135 (R): H 8.300 8.300 8.635 -0.335 RESID 136 (V): N 122.157 122.157 123.248 -1.091 RESID 136 (V): HA 4.070 4.070 4.013 0.057 RESID 136 (V): C 176.180 176.180 175.260 0.920 RESID 136 (V): CA 61.937 61.937 63.212 -1.275 RESID 136 (V): CB 32.747 32.747 32.274 0.473 RESID 136 (V): H 8.233 8.233 8.105 0.128 RESID 137 (S): N 118.837 118.837 111.366 7.471 RESID 137 (S): HA 4.416 4.416 5.035 -0.619 RESID 137 (S): C 174.258 174.258 173.704 0.554 RESID 137 (S): CA 58.341 58.341 57.375 0.966 RESID 137 (S): CB 63.900 63.900 64.606 -0.706 RESID 137 (S): H 8.264 8.264 7.666 0.598 RESID 138 (D): N 122.871 122.871 126.510 -3.639 RESID 138 (D): HA 4.537 4.537 4.671 -0.134 RESID 138 (D): C 176.053 176.053 176.680 -0.627 RESID 138 (D): CA 54.489 54.489 55.727 -1.238 RESID 138 (D): CB 41.148 41.148 41.933 -0.785 RESID 138 (D): H 8.249 8.249 8.268 -0.019 RESID 139 (K): N 120.944 120.944 115.641 5.303 RESID 139 (K): HA 4.260 4.260 4.299 -0.039 RESID 139 (K): C 176.343 176.343 175.353 0.990 RESID 139 (K): CA 56.261 56.261 56.594 -0.333 RESID 139 (K): CB 33.077 33.077 32.415 0.662 RESID 139 (K): H 8.084 8.084 8.112 -0.028 RESID 140 (V): N 121.670 121.670 119.236 2.434 RESID 140 (V): HA 4.012 4.012 4.536 -0.524 RESID 140 (V): C 175.842 175.842 174.292 1.550 RESID 140 (V): CA 62.442 62.442 60.837 1.605 RESID 140 (V): CB 32.867 32.867 33.705 -0.838 RESID 140 (V): H 8.025 8.025 7.841 0.184 RESID 141 (M): N 124.839 124.839 121.744 3.095 RESID 141 (M): HA 4.453 4.453 5.149 -0.696 RESID 141 (M): C 175.562 175.562 175.103 0.459 RESID 141 (M): CA 55.349 55.349 53.764 1.585 RESID 141 (M): CB 32.993 32.993 35.764 -2.772 RESID 141 (M): H 8.364 8.364 8.233 0.131 RESID 142 (I): N 124.515 124.515 125.912 -1.397 RESID 142 (I): HA 4.428 4.428 4.482 -0.054 RESID 142 (I): C 174.331 174.331 174.308 0.023 RESID 142 (I): CA 58.404 58.404 58.471 -0.067 RESID 142 (I): CB 38.755 38.755 37.978 0.777 RESID 142 (I): H 8.093 8.093 8.508 -0.415 RESID 143 (P): HA 4.350 4.350 4.443 -0.093 RESID 143 (P): C 176.623 176.623 175.859 0.764 RESID 143 (P): CA 63.415 63.415 62.509 0.906 RESID 143 (P): CB 32.233 32.233 32.403 -0.170 RESID 144 (Q): N 121.557 121.557 121.948 -0.391 RESID 144 (Q): HA 4.306 4.306 4.328 -0.022 RESID 144 (Q): C 174.751 174.751 175.443 -0.692 RESID 144 (Q): CA 55.671 55.671 55.853 -0.182 RESID 144 (Q): CB 30.118 30.118 28.770 1.348 RESID 144 (Q): H 8.392 8.392 8.416 -0.024 N HA C CA CB H RESID 27 (M): 0.507 -0.191 0.444 -0.015 -0.290 0.249 RESID 28 (E): -2.629 -0.338 0.605 0.791 -0.422 -0.207 RESID 29 (Q): 3.714 -0.262 0.093 1.060 -1.718 -0.286 RESID 30 (K): -1.166 -0.054 -0.288 0.014 0.455 -0.351 RESID 31 (T): -1.997 -0.164 0.041 0.408 0.067 -0.247 RESID 32 (V): -1.669 -0.203 0.796 0.353 0.364 -0.255 RESID 33 (I): -2.006 -0.133 0.005 1.386 0.609 -0.294 RESID 34 (P): ----- -0.243 0.121 0.750 -0.072 ----- RESID 35 (G): -1.878 ----- -0.697 0.574 ----- -0.226 RESID 36 (M): -0.173 0.143 -0.160 -1.151 0.098 -0.147 RESID 37 (P): ----- -0.050 0.614 0.648 0.090 ----- RESID 38 (T): -0.600 -0.128 -0.717 0.465 -0.051 -0.004 RESID 39 (V): -2.412 -0.151 -0.813 0.425 -0.187 -0.304 RESID 40 (I): -0.391 0.038 -0.797 -2.158 1.369 -0.195 RESID 41 (P): ----- -0.242 ----- 0.654 -0.058 ----- RESID 42 (P): ----- -0.116 -0.494 -0.249 0.395 ----- RESID 43 (G): 0.257 ----- 0.550 0.892 ----- -0.273 RESID 44 (L): -0.542 -0.041 2.319 0.663 -0.584 0.312 RESID 45 (T): 1.689 -0.159 0.060 0.760 0.359 0.416 RESID 46 (R): -0.742 -0.040 1.218 -0.142 0.497 -0.145 RESID 47 (E): -1.183 -0.100 -0.114 0.296 0.638 0.136 RESID 48 (Q): -0.461 0.112 1.121 -0.950 1.003 -0.697 RESID 49 (E): 1.454 -0.034 -1.125 -0.143 0.247 0.021 RESID 50 (R): 0.231 -0.009 -1.071 0.081 -0.180 -0.399 RESID 51 (A): -3.704 -0.073 -0.295 0.188 -0.017 -0.522 RESID 52 (Y): -1.371 -0.130 -0.408 0.135 0.049 -0.177 RESID 53 (I): -0.528 0.289 0.668 -1.644 0.336 -0.617 RESID 54 (V): 1.652 0.083 0.408 -0.080 -0.124 -0.018 RESID 55 (Q): 0.066 -0.185 0.145 1.022 -0.524 0.201 RESID 56 (L): 0.510 0.117 1.045 0.644 0.449 -0.216 RESID 57 (Q): 1.680 0.133 0.464 0.562 0.783 0.215 RESID 58 (I): 0.034 -0.185 1.262 1.212 0.469 0.309 RESID 59 (E): 3.739 0.105 0.189 0.377 0.583 -0.235 RESID 60 (D): 0.063 0.052 -0.321 0.958 1.103 0.418 RESID 61 (L): -1.461 0.008 -0.212 -0.023 0.652 -0.128 RESID 62 (T): 1.256 -0.188 -0.282 0.186 0.434 -0.124 RESID 63 (R): 0.676 0.044 1.659 0.474 -0.400 -0.205 RESID 64 (K): 0.174 -0.206 -0.387 1.048 0.795 0.401 RESID 65 (L): 3.208 -0.236 0.153 -0.089 0.819 -0.239 RESID 66 (R): 0.825 -0.049 -0.006 0.465 -0.105 -0.024 RESID 67 (T): 1.122 -0.166 -0.290 0.541 0.889 -0.119 RESID 68 (G): -0.553 ----- 0.068 0.806 ----- -0.135 RESID 69 (D): 0.743 -0.182 -0.194 0.833 0.227 0.203 RESID 70 (L): -2.340 -0.407 -0.421 1.122 -0.217 0.154 RESID 71 (G): 0.729 ----- -0.949 0.005 ----- 0.132 RESID 72 (I): -1.332 0.004 -0.372 1.055 0.506 -0.109 RESID 73 (P): ----- -0.061 ----- -0.325 -0.249 ----- RESID 74 (P): ----- -0.060 0.435 -0.185 -0.512 ----- RESID 75 (N): -2.259 -0.027 -1.817 0.631 -0.802 0.047 RESID 76 (P): ----- 0.164 -0.701 -1.030 0.433 ----- RESID 77 (E): 3.224 -0.051 -2.183 -0.780 1.275 -0.159 RESID 78 (D): 0.849 0.023 -0.698 -1.274 0.067 -0.292 RESID 79 (R): 2.966 -0.009 -0.237 -0.072 1.229 0.408 RESID 80 (S): 0.378 -0.092 0.097 0.408 -0.122 0.676 RESID 81 (P): ----- 0.042 0.712 0.213 -0.147 ----- RESID 82 (S): -1.718 0.277 -0.300 -1.106 0.207 -0.008 RESID 83 (P): ----- -0.066 0.539 -0.003 -0.180 ----- RESID 84 (E): -0.024 0.092 -0.887 -0.430 0.387 -0.121 RESID 85 (P): ----- -0.052 0.514 0.912 -0.312 ----- RESID 86 (I): 0.660 0.026 -0.476 0.619 0.077 -0.164 RESID 87 (Y): -2.164 0.241 -0.499 -0.790 1.102 -0.267 RESID 88 (N): -0.203 -0.036 -0.539 -1.204 -0.135 -0.578 RESID 89 (S): -0.654 0.025 0.268 -0.622 0.417 -0.276 RESID 90 (E): 1.402 -0.047 0.225 0.759 0.832 -0.240 RESID 91 (G): -0.490 ----- 0.683 0.750 ----- -0.004 RESID 92 (K): 0.731 -0.295 1.814 0.961 -1.816 0.391 RESID 93 (R): -1.114 -0.214 1.950 0.950 -1.609 -0.198 RESID 94 (L): 2.316 -0.462 1.929 2.029 -1.203 -0.001 RESID 95 (N): 1.473 -0.042 0.758 -1.076 -0.571 0.223 RESID 96 (T): -2.192 -0.309 0.121 -2.526 -0.040 -0.781 RESID 97 (R): 0.431 -0.237 -0.149 -0.502 1.333 -0.036 RESID 98 (E): 0.941 -0.129 -1.783 -1.080 0.727 -0.371 RESID 99 (F): 1.001 0.105 -0.010 -1.492 0.220 0.087 RESID 100 (R): 0.925 ----- -0.519 -1.607 0.358 0.012 RESID 101 (T): -0.485 -0.002 -1.617 -1.335 1.002 0.301 RESID 102 (R): 0.856 0.300 -0.687 1.143 -0.213 0.687 RESID 103 (K): -2.579 0.124 0.268 0.085 0.278 -0.564 RESID 104 (K): -0.024 0.058 0.583 0.218 0.613 -0.270 RESID 105 (L): 1.362 0.139 0.378 0.184 0.517 0.408 RESID 106 (E): 0.159 0.011 1.246 0.093 0.825 0.315 RESID 107 (E): 2.870 -0.147 -0.780 0.937 0.418 -0.227 RESID 108 (E): 1.535 0.058 0.182 0.516 0.289 0.038 RESID 109 (R): -1.229 -0.137 -0.900 0.724 -0.118 0.356 RESID 110 (H): 0.673 0.107 0.265 0.965 0.401 0.171 RESID 111 (N): 1.128 0.037 0.701 0.407 -0.416 -0.229 RESID 112 (L): 1.931 0.139 -0.166 0.218 0.808 0.377 RESID 113 (I): 1.275 -0.447 -1.401 1.626 1.479 0.081 RESID 114 (T): -0.570 -0.216 -0.025 -0.501 0.292 -0.149 RESID 115 (E): 1.251 -0.167 -0.198 0.528 0.157 -0.243 RESID 116 (M): -0.312 0.045 -0.130 -2.095 -0.156 0.046 RESID 117 (V): -2.179 -0.178 -0.022 -1.292 0.273 -0.126 RESID 118 (A): -0.944 -0.012 0.365 -0.609 -0.436 -0.276 RESID 119 (L): 0.525 0.010 0.728 -0.119 0.488 -0.197 RESID 120 (N): -0.519 -0.117 -1.481 -0.002 -1.399 0.457 RESID 121 (P): ----- 0.159 0.318 -0.038 -0.015 ----- RESID 122 (D): -2.118 -0.023 0.475 0.918 -0.246 -0.448 RESID 123 (F): 1.143 -0.413 -0.685 0.842 0.165 0.507 RESID 124 (K): -0.857 0.185 -1.340 -1.199 1.228 -0.721 RESID 125 (P): ----- 0.166 ----- -0.467 -0.176 ----- RESID 126 (P): ----- -0.014 -0.136 0.102 -0.046 ----- RESID 127 (A): 0.792 -0.012 -1.355 0.177 0.203 0.004 RESID 128 (D): -3.136 -0.082 -0.293 -1.140 -0.645 -0.045 RESID 129 (Y): -1.760 -0.043 -0.403 -0.604 0.750 -0.016 RESID 130 (K): 0.840 -0.182 -1.826 0.598 0.067 -0.617 RESID 131 (P): ----- -0.168 ----- -0.477 0.011 ----- RESID 132 (P): ----- -0.178 0.260 0.347 -0.586 ----- RESID 133 (A): 0.815 -0.077 0.071 -0.893 -0.035 -0.222 RESID 134 (T): 1.948 -0.246 0.014 1.423 -0.559 0.365 RESID 135 (R): 0.262 -0.010 -0.227 0.154 2.243 -0.335 RESID 136 (V): -1.091 0.057 0.920 -1.275 0.473 0.128 RESID 137 (S): 7.471 -0.619 0.554 0.966 -0.706 0.598 RESID 138 (D): -3.639 -0.134 -0.627 -1.238 -0.785 -0.019 RESID 139 (K): 5.303 -0.039 0.990 -0.333 0.662 -0.028 RESID 140 (V): 2.434 -0.524 1.550 1.605 -0.838 0.184 RESID 141 (M): 3.095 -0.696 0.459 1.585 -2.772 0.131 RESID 142 (I): -1.397 -0.054 0.023 -0.067 0.777 -0.415 RESID 143 (P): ----- -0.093 0.764 0.906 -0.170 ----- RESID 144 (Q): -0.391 -0.022 -0.692 -0.182 1.348 -0.024 DATA CS_STAT_INFO N RMS: 1.829 ppm Count: 103 Average Difference: -0.171 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 123 Average Difference: 0.050 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 115 Average Difference: 0.013 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 119 Average Difference: -0.102 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 114 Average Difference: -0.134 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 103 Average Difference: 0.051 +/- 0.308 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 129.255 -5.170 RESID 26 (A): HA 4.292 4.292 4.060 0.232 RESID 26 (A): C 177.101 177.101 177.872 -0.771 RESID 26 (A): CA 52.921 52.921 53.456 -0.535 RESID 26 (A): CB 19.426 19.426 18.250 1.176 RESID 26 (A): H 8.498 8.498 8.627 -0.129 RESID 27 (M): N 119.630 119.630 121.344 -1.714 RESID 27 (M): HA 4.391 4.391 4.526 -0.135 RESID 27 (M): C 176.296 176.296 175.559 0.737 RESID 27 (M): CA 55.834 55.834 54.141 1.694 RESID 27 (M): CB 32.663 32.663 30.429 2.234 RESID 27 (M): H 8.441 8.441 7.874 0.567 RESID 28 (E): N 122.376 122.376 125.860 -3.484 RESID 28 (E): HA 4.214 4.214 4.506 -0.292 RESID 28 (E): C 176.310 176.310 175.310 1.000 RESID 28 (E): CA 56.819 56.819 56.219 0.600 RESID 28 (E): CB 30.252 30.252 30.566 -0.314 RESID 28 (E): H 8.336 8.336 8.270 0.066 RESID 29 (Q): N 122.010 122.010 124.573 -2.563 RESID 29 (Q): HA 4.291 4.291 4.402 -0.111 RESID 29 (Q): C 175.765 175.765 174.430 1.335 RESID 29 (Q): CA 55.839 55.839 55.559 0.280 RESID 29 (Q): CB 29.559 29.559 30.368 -0.809 RESID 29 (Q): H 8.347 8.347 8.302 0.045 RESID 30 (K): N 123.090 123.090 125.479 -2.389 RESID 30 (K): HA 4.336 4.336 4.589 -0.253 RESID 30 (K): C 176.474 176.474 176.437 0.037 RESID 30 (K): CA 56.391 56.391 55.641 0.750 RESID 30 (K): CB 32.993 32.993 32.908 0.085 RESID 30 (K): H 8.327 8.327 8.646 -0.319 RESID 31 (T): N 116.800 116.800 120.189 -3.389 RESID 31 (T): HA 4.273 4.273 4.469 -0.196 RESID 31 (T): C 174.071 174.071 174.106 -0.035 RESID 31 (T): CA 62.103 62.103 61.956 0.147 RESID 31 (T): CB 69.899 69.899 69.667 0.232 RESID 31 (T): H 8.160 8.160 8.532 -0.372 RESID 32 (V): N 124.108 124.108 126.811 -2.703 RESID 32 (V): HA 4.066 4.066 4.150 -0.084 RESID 32 (V): C 175.573 175.573 175.334 0.239 RESID 32 (V): CA 62.344 62.344 62.147 0.197 RESID 32 (V): CB 32.912 32.912 32.825 0.087 RESID 32 (V): H 8.192 8.192 8.559 -0.367 RESID 33 (I): N 127.371 127.371 130.773 -3.402 RESID 33 (I): HA 4.424 4.424 4.505 -0.081 RESID 33 (I): C 174.335 174.335 174.265 0.070 RESID 33 (I): CA 58.394 58.394 57.627 0.767 RESID 33 (I): CB 38.799 38.799 38.832 -0.033 RESID 33 (I): H 8.275 8.275 8.478 -0.203 RESID 34 (P): HA 4.303 4.303 4.469 -0.166 RESID 34 (P): C 177.261 177.261 177.768 -0.507 RESID 34 (P): CA 63.672 63.672 63.395 0.277 RESID 34 (P): CB 32.177 32.177 32.106 0.071 RESID 35 (G): N 109.540 109.540 110.146 -0.606 RESID 35 (G): C 173.906 173.906 174.325 -0.419 RESID 35 (G): CA 45.270 45.270 44.767 0.503 RESID 35 (G): H 8.376 8.376 8.564 -0.188 RESID 36 (M): N 120.834 120.834 121.489 -0.655 RESID 36 (M): HA 4.780 4.780 4.684 0.096 RESID 36 (M): C 174.235 174.235 174.173 0.062 RESID 36 (M): CA 53.258 53.258 53.601 -0.343 RESID 36 (M): CB 32.734 32.734 32.887 -0.153 RESID 36 (M): H 7.986 7.986 7.603 0.383 RESID 37 (P): HA 4.462 4.462 4.492 -0.030 RESID 37 (P): C 176.736 176.736 176.088 0.648 RESID 37 (P): CA 63.258 63.258 62.913 0.345 RESID 37 (P): CB 32.200 32.200 31.997 0.203 RESID 38 (T): N 115.642 115.642 120.532 -4.890 RESID 38 (T): HA 4.226 4.226 4.384 -0.158 RESID 38 (T): C 174.164 174.164 174.453 -0.289 RESID 38 (T): CA 62.462 62.462 62.167 0.295 RESID 38 (T): CB 69.874 69.874 69.504 0.370 RESID 38 (T): H 8.189 8.189 8.256 -0.067 RESID 39 (V): N 123.700 123.700 128.327 -4.627 RESID 39 (V): HA 4.079 4.079 4.322 -0.243 RESID 39 (V): C 175.177 175.177 174.933 0.244 RESID 39 (V): CA 61.991 61.991 61.422 0.569 RESID 39 (V): CB 32.898 32.898 33.387 -0.489 RESID 39 (V): H 8.036 8.036 8.691 -0.655 RESID 40 (I): N 127.780 127.780 128.934 -1.154 RESID 40 (I): HA 4.177 4.177 3.999 0.178 RESID 40 (I): C 173.894 173.894 174.646 -0.752 RESID 40 (I): CA 57.911 57.911 59.547 -1.636 RESID 40 (I): CB 38.633 38.633 37.518 1.115 RESID 40 (I): H 8.236 8.236 8.351 -0.115 RESID 41 (P): HA 4.491 4.491 4.549 -0.058 RESID 41 (P): CA 61.624 61.624 61.261 0.363 RESID 41 (P): CB 31.102 31.102 31.145 -0.043 RESID 42 (P): HA 4.255 4.255 4.301 -0.046 RESID 42 (P): C 177.721 177.721 177.490 0.231 RESID 42 (P): CA 62.800 62.800 63.059 -0.259 RESID 42 (P): CB 32.355 32.355 31.910 0.445 RESID 43 (G): N 107.305 107.305 109.868 -2.563 RESID 43 (G): C 174.642 174.642 173.688 0.954 RESID 43 (G): CA 45.718 45.718 44.791 0.927 RESID 43 (G): H 8.321 8.321 8.497 -0.176 RESID 44 (L): N 120.897 120.897 122.048 -1.151 RESID 44 (L): HA 4.529 4.529 4.455 0.074 RESID 44 (L): C 178.580 178.580 176.527 2.053 RESID 44 (L): CA 54.550 54.550 54.321 0.229 RESID 44 (L): CB 42.579 42.579 42.896 -0.317 RESID 44 (L): H 8.043 8.043 7.778 0.265 RESID 45 (T): N 113.195 113.195 112.849 0.346 RESID 45 (T): HA 4.386 4.386 4.517 -0.131 RESID 45 (T): C 175.377 175.377 175.537 -0.160 RESID 45 (T): CA 61.188 61.188 60.511 0.677 RESID 45 (T): CB 71.043 71.043 70.776 0.267 RESID 45 (T): H 8.427 8.427 8.116 0.311 RESID 46 (R): N 121.322 121.322 123.119 -1.797 RESID 46 (R): HA 4.037 4.037 4.322 -0.285 RESID 46 (R): C 179.309 179.309 178.191 1.118 RESID 46 (R): CA 59.384 59.384 58.951 0.433 RESID 46 (R): CB 29.816 29.816 29.275 0.541 RESID 46 (R): H 8.832 8.832 8.875 -0.043 RESID 47 (E): N 119.109 119.109 119.462 -0.353 RESID 47 (E): HA 4.009 4.009 4.107 -0.098 RESID 47 (E): C 178.931 178.931 178.985 -0.054 RESID 47 (E): CA 60.276 60.276 59.896 0.380 RESID 47 (E): CB 29.291 29.291 28.676 0.615 RESID 47 (E): H 8.754 8.754 8.569 0.185 RESID 48 (Q): N 119.556 119.556 119.960 -0.404 RESID 48 (Q): HA 4.066 4.066 4.039 0.027 RESID 48 (Q): C 179.286 179.286 178.228 1.058 RESID 48 (Q): CA 58.215 58.215 58.690 -0.475 RESID 48 (Q): CB 29.667 29.667 28.314 1.353 RESID 48 (Q): H 7.711 7.711 7.882 -0.171 RESID 49 (E): N 122.227 122.227 120.614 1.613 RESID 49 (E): HA 3.873 3.873 3.941 -0.068 RESID 49 (E): C 177.879 177.879 179.050 -1.171 RESID 49 (E): CA 59.958 59.958 59.996 -0.038 RESID 49 (E): CB 29.778 29.778 29.477 0.301 RESID 49 (E): H 8.730 8.730 8.691 0.039 RESID 50 (R): N 119.109 119.109 118.443 0.666 RESID 50 (R): HA 4.069 4.069 4.008 0.061 RESID 50 (R): C 177.567 177.567 178.696 -1.129 RESID 50 (R): CA 58.226 58.226 58.048 0.178 RESID 50 (R): CB 29.096 29.096 29.280 -0.184 RESID 50 (R): H 7.906 7.906 7.877 0.029 RESID 51 (A): N 119.411 119.411 123.106 -3.695 RESID 51 (A): HA 3.804 3.804 3.888 -0.084 RESID 51 (A): C 178.740 178.740 179.135 -0.395 RESID 51 (A): CA 55.235 55.235 55.010 0.225 RESID 51 (A): CB 18.259 18.259 18.315 -0.056 RESID 51 (A): H 7.956 7.956 8.492 -0.536 RESID 52 (Y): N 119.160 119.160 119.879 -0.719 RESID 52 (Y): HA 4.058 4.058 4.160 -0.102 RESID 52 (Y): C 177.367 177.367 177.440 -0.073 RESID 52 (Y): CA 61.605 61.605 61.345 0.260 RESID 52 (Y): CB 38.709 38.709 38.494 0.215 RESID 52 (Y): H 7.854 7.854 8.072 -0.218 RESID 53 (I): N 119.173 119.173 119.456 -0.283 RESID 53 (I): HA 3.602 3.602 3.219 0.383 RESID 53 (I): C 178.711 178.711 177.740 0.971 RESID 53 (I): CA 64.188 64.188 65.506 -1.318 RESID 53 (I): CB 38.314 38.314 38.114 0.200 RESID 53 (I): H 7.809 7.809 8.290 -0.481 RESID 54 (V): N 121.549 121.549 117.268 4.281 RESID 54 (V): HA 3.474 3.474 3.793 -0.319 RESID 54 (V): C 177.992 177.992 177.837 0.155 RESID 54 (V): CA 66.995 66.995 65.471 1.524 RESID 54 (V): CB 31.231 31.231 31.375 -0.143 RESID 54 (V): H 8.572 8.572 8.528 0.044 RESID 55 (Q): N 119.997 119.997 120.379 -0.382 RESID 55 (Q): HA 3.701 3.701 3.927 -0.226 RESID 55 (Q): C 178.604 178.604 178.426 0.178 RESID 55 (Q): CA 60.195 60.195 59.026 1.169 RESID 55 (Q): CB 28.142 28.142 28.669 -0.527 RESID 55 (Q): H 8.183 8.183 7.873 0.310 RESID 56 (L): N 119.605 119.605 119.438 0.167 RESID 56 (L): HA 3.946 3.946 3.850 0.096 RESID 56 (L): C 180.439 180.439 179.319 1.120 RESID 56 (L): CA 58.235 58.235 57.608 0.627 RESID 56 (L): CB 41.849 41.849 41.446 0.404 RESID 56 (L): H 7.586 7.586 7.690 -0.104 RESID 57 (Q): N 120.332 120.332 118.730 1.602 RESID 57 (Q): HA 4.109 4.109 3.967 0.142 RESID 57 (Q): C 179.166 179.166 178.660 0.506 RESID 57 (Q): CA 59.390 59.390 58.863 0.527 RESID 57 (Q): CB 29.490 29.490 28.668 0.822 RESID 57 (Q): H 8.046 8.046 7.735 0.311 RESID 58 (I): N 120.945 120.945 120.843 0.102 RESID 58 (I): HA 3.405 3.405 3.583 -0.178 RESID 58 (I): C 179.368 179.368 178.061 1.307 RESID 58 (I): CA 67.066 67.066 65.860 1.206 RESID 58 (I): CB 38.256 38.256 37.770 0.486 RESID 58 (I): H 8.778 8.778 8.447 0.331 RESID 59 (E): N 122.689 122.689 118.899 3.790 RESID 59 (E): HA 4.047 4.047 3.955 0.092 RESID 59 (E): C 178.901 178.901 178.747 0.154 RESID 59 (E): CA 59.864 59.864 59.451 0.413 RESID 59 (E): CB 29.536 29.536 28.979 0.557 RESID 59 (E): H 8.305 8.305 8.510 -0.205 RESID 60 (D): N 121.505 121.505 121.473 0.032 RESID 60 (D): HA 4.437 4.437 4.383 0.054 RESID 60 (D): C 178.312 178.312 178.664 -0.352 RESID 60 (D): CA 58.115 58.115 57.219 0.896 RESID 60 (D): CB 42.248 42.248 41.134 1.114 RESID 60 (D): H 8.142 8.142 7.797 0.345 RESID 61 (L): N 118.666 118.666 119.947 -1.281 RESID 61 (L): HA 3.925 3.925 3.893 0.032 RESID 61 (L): C 178.866 178.866 179.104 -0.238 RESID 61 (L): CA 58.302 58.302 58.131 0.171 RESID 61 (L): CB 42.610 42.610 42.004 0.606 RESID 61 (L): H 8.425 8.425 8.501 -0.076 RESID 62 (T): N 115.786 115.786 114.699 1.087 RESID 62 (T): HA 3.771 3.771 3.905 -0.134 RESID 62 (T): C 175.988 175.988 176.546 -0.558 RESID 62 (T): CA 67.649 67.649 66.695 0.954 RESID 62 (T): CB 68.848 68.848 68.501 0.347 RESID 62 (T): H 8.340 8.340 8.417 -0.077 RESID 63 (R): N 122.111 122.111 121.718 0.393 RESID 63 (R): HA 3.989 3.989 3.967 0.022 RESID 63 (R): C 179.715 179.715 177.701 2.014 RESID 63 (R): CA 60.086 60.086 59.760 0.326 RESID 63 (R): CB 29.811 29.811 30.169 -0.358 RESID 63 (R): H 8.024 8.024 8.375 -0.351 RESID 64 (K): N 120.824 120.824 119.992 0.832 RESID 64 (K): HA 3.854 3.854 4.080 -0.226 RESID 64 (K): C 178.707 178.707 179.176 -0.469 RESID 64 (K): CA 60.555 60.555 59.613 0.942 RESID 64 (K): CB 33.178 33.178 32.352 0.826 RESID 64 (K): H 8.130 8.130 7.538 0.592 RESID 65 (L): N 118.497 118.497 115.119 3.378 RESID 65 (L): HA 3.969 3.969 4.144 -0.175 RESID 65 (L): C 179.023 179.023 178.518 0.505 RESID 65 (L): CA 57.281 57.281 57.391 -0.110 RESID 65 (L): CB 42.390 42.390 41.436 0.954 RESID 65 (L): H 8.108 8.108 7.878 0.230 RESID 66 (R): N 119.000 119.000 117.810 1.190 RESID 66 (R): HA 4.214 4.214 4.166 0.048 RESID 66 (R): C 178.064 178.064 178.401 -0.337 RESID 66 (R): CA 58.224 58.224 58.490 -0.266 RESID 66 (R): CB 30.623 30.623 30.863 -0.240 RESID 66 (R): H 8.102 8.102 8.045 0.057 RESID 67 (T): N 109.849 109.849 108.691 1.158 RESID 67 (T): HA 4.313 4.313 4.421 -0.108 RESID 67 (T): C 175.834 175.834 176.235 -0.401 RESID 67 (T): CA 62.681 62.681 62.378 0.303 RESID 67 (T): CB 70.768 70.768 70.354 0.414 RESID 67 (T): H 7.956 7.956 8.061 -0.105 RESID 68 (G): N 110.673 110.673 111.049 -0.376 RESID 68 (G): C 173.968 173.968 173.692 0.276 RESID 68 (G): CA 46.030 46.030 45.110 0.920 RESID 68 (G): H 8.016 8.016 8.198 -0.182 RESID 69 (D): N 121.490 121.490 121.008 0.482 RESID 69 (D): HA 4.655 4.655 4.746 -0.091 RESID 69 (D): C 175.983 175.983 176.240 -0.257 RESID 69 (D): CA 53.855 53.855 53.713 0.142 RESID 69 (D): CB 40.646 40.646 40.618 0.028 RESID 69 (D): H 8.048 8.048 7.721 0.327 RESID 70 (L): N 120.838 120.838 125.890 -5.052 RESID 70 (L): HA 4.139 4.139 4.570 -0.431 RESID 70 (L): C 177.530 177.530 178.418 -0.888 RESID 70 (L): CA 55.280 55.280 54.992 0.287 RESID 70 (L): CB 42.136 42.136 42.790 -0.654 RESID 70 (L): H 7.988 7.988 7.986 0.002 RESID 71 (G): N 108.059 108.059 107.903 0.156 RESID 71 (G): C 173.936 173.936 174.603 -0.667 RESID 71 (G): CA 45.558 45.558 45.647 -0.089 RESID 71 (G): H 8.341 8.341 8.350 -0.009 RESID 72 (I): N 121.037 121.037 122.668 -1.631 RESID 72 (I): HA 4.394 4.394 4.392 0.002 RESID 72 (I): C 174.227 174.227 175.221 -0.994 RESID 72 (I): CA 58.539 58.539 57.640 0.899 RESID 72 (I): CB 38.810 38.810 38.552 0.258 RESID 72 (I): H 7.793 7.793 7.952 -0.159 RESID 73 (P): HA 4.622 4.622 4.796 -0.174 RESID 73 (P): CA 61.640 61.640 61.722 -0.082 RESID 73 (P): CB 31.104 31.104 31.405 -0.301 RESID 74 (P): HA 4.372 4.372 4.622 -0.250 RESID 74 (P): C 176.423 176.423 176.019 0.404 RESID 74 (P): CA 63.041 63.041 62.691 0.351 RESID 74 (P): CB 32.030 32.030 32.496 -0.466 RESID 75 (N): N 119.550 119.550 120.027 -0.477 RESID 75 (N): HA 4.929 4.929 5.001 -0.072 RESID 75 (N): C 174.066 174.066 175.377 -1.311 RESID 75 (N): CA 51.151 51.151 51.288 -0.137 RESID 75 (N): CB 38.924 38.924 38.953 -0.029 RESID 75 (N): H 8.422 8.422 8.425 -0.003 RESID 76 (P): HA 4.293 4.293 4.367 -0.074 RESID 76 (P): C 177.322 177.322 177.989 -0.667 RESID 76 (P): CA 64.384 64.384 64.819 -0.435 RESID 76 (P): CB 32.236 32.236 32.039 0.197 RESID 77 (E): N 118.523 118.523 117.710 0.813 RESID 77 (E): HA 4.176 4.176 4.125 0.051 RESID 77 (E): C 176.403 176.403 178.328 -1.925 RESID 77 (E): CA 56.977 56.977 58.525 -1.548 RESID 77 (E): CB 29.860 29.860 28.397 1.463 RESID 77 (E): H 8.426 8.426 8.749 -0.323 RESID 78 (D): N 120.581 120.581 118.744 1.837 RESID 78 (D): HA 4.543 4.543 4.522 0.021 RESID 78 (D): C 176.085 176.085 176.420 -0.335 RESID 78 (D): CA 54.544 54.544 54.596 -0.052 RESID 78 (D): CB 41.239 41.239 40.803 0.436 RESID 78 (D): H 7.941 7.941 7.694 0.247 RESID 79 (R): N 121.043 121.043 117.966 3.077 RESID 79 (R): HA 4.325 4.325 4.230 0.095 RESID 79 (R): C 176.123 176.123 176.892 -0.769 RESID 79 (R): CA 55.927 55.927 56.117 -0.190 RESID 79 (R): CB 30.650 30.650 29.151 1.499 RESID 79 (R): H 8.066 8.066 7.422 0.644 RESID 80 (S): N 118.338 118.338 119.139 -0.801 RESID 80 (S): HA 4.672 4.672 4.704 -0.032 RESID 80 (S): C 172.577 172.577 172.659 -0.082 RESID 80 (S): CA 56.564 56.564 56.778 -0.214 RESID 80 (S): CB 63.415 63.415 62.946 0.469 RESID 80 (S): H 8.281 8.281 7.700 0.581 RESID 81 (P): HA 4.420 4.420 4.405 0.015 RESID 81 (P): C 176.727 176.727 176.382 0.345 RESID 81 (P): CA 63.263 63.263 63.481 -0.218 RESID 81 (P): CB 32.052 32.052 32.176 -0.124 RESID 82 (S): N 117.341 117.341 119.987 -2.646 RESID 82 (S): HA 4.693 4.693 4.757 -0.064 RESID 82 (S): C 172.803 172.803 172.970 -0.167 RESID 82 (S): CA 56.288 56.288 56.568 -0.280 RESID 82 (S): CB 63.500 63.500 63.181 0.319 RESID 82 (S): H 8.280 8.280 8.277 0.003 RESID 83 (P): HA 4.311 4.311 4.480 -0.169 RESID 83 (P): C 176.273 176.273 176.051 0.222 RESID 83 (P): CA 63.115 63.115 62.842 0.273 RESID 83 (P): CB 32.099 32.099 32.323 -0.224 RESID 84 (E): N 122.213 122.213 122.293 -0.080 RESID 84 (E): HA 4.493 4.493 4.323 0.170 RESID 84 (E): C 174.546 174.546 175.450 -0.904 RESID 84 (E): CA 54.529 54.529 55.184 -0.655 RESID 84 (E): CB 29.938 29.938 29.485 0.453 RESID 84 (E): H 8.230 8.230 8.449 -0.219 RESID 85 (P): HA 4.415 4.415 4.291 0.124 RESID 85 (P): C 176.024 176.024 175.581 0.443 RESID 85 (P): CA 63.242 63.242 62.850 0.392 RESID 85 (P): CB 32.189 32.189 32.110 0.079 RESID 86 (I): N 120.281 120.281 119.661 0.620 RESID 86 (I): HA 4.062 4.062 4.161 -0.099 RESID 86 (I): C 175.419 175.419 176.323 -0.904 RESID 86 (I): CA 61.029 61.029 60.748 0.281 RESID 86 (I): CB 39.258 39.258 38.620 0.638 RESID 86 (I): H 7.980 7.980 8.120 -0.140 RESID 87 (Y): N 123.089 123.089 124.835 -1.746 RESID 87 (Y): HA 4.817 4.817 4.305 0.512 RESID 87 (Y): C 175.920 175.920 176.242 -0.322 RESID 87 (Y): CA 57.197 57.197 58.802 -1.605 RESID 87 (Y): CB 40.178 40.178 38.800 1.378 RESID 87 (Y): H 8.194 8.194 8.423 -0.229 RESID 88 (N): N 120.117 120.117 122.148 -2.031 RESID 88 (N): HA 4.745 4.745 4.706 0.039 RESID 88 (N): C 176.275 176.275 176.733 -0.458 RESID 88 (N): CA 52.286 52.286 53.481 -1.196 RESID 88 (N): CB 39.082 39.082 39.062 0.020 RESID 88 (N): H 8.386 8.386 8.803 -0.417 RESID 89 (S): N 115.826 115.826 115.455 0.371 RESID 89 (S): HA 4.248 4.248 4.292 -0.044 RESID 89 (S): C 175.066 175.066 174.807 0.259 RESID 89 (S): CA 60.012 60.012 60.759 -0.747 RESID 89 (S): CB 63.400 63.400 63.103 0.297 RESID 89 (S): H 8.371 8.371 8.834 -0.463 RESID 90 (E): N 121.062 121.062 119.377 1.685 RESID 90 (E): HA 4.278 4.278 4.323 -0.045 RESID 90 (E): C 176.936 176.936 177.112 -0.176 RESID 90 (E): CA 56.781 56.781 56.229 0.552 RESID 90 (E): CB 30.063 30.063 28.958 1.105 RESID 90 (E): H 8.018 8.018 8.117 -0.099 RESID 91 (G): N 108.499 108.499 108.966 -0.467 RESID 91 (G): C 174.115 174.115 173.806 0.309 RESID 91 (G): CA 45.744 45.744 45.282 0.462 RESID 91 (G): H 8.199 8.199 7.848 0.351 RESID 92 (K): N 120.638 120.638 120.220 0.418 RESID 92 (K): HA 4.309 4.309 4.488 -0.179 RESID 92 (K): C 176.453 176.453 175.180 1.273 RESID 92 (K): CA 55.856 55.856 54.946 0.910 RESID 92 (K): CB 33.109 33.109 34.088 -0.979 RESID 92 (K): H 7.956 7.956 7.750 0.206 RESID 93 (R): N 122.999 122.999 124.757 -1.758 RESID 93 (R): HA 4.191 4.191 4.297 -0.106 RESID 93 (R): C 176.325 176.325 175.748 0.577 RESID 93 (R): CA 56.382 56.382 55.244 1.138 RESID 93 (R): CB 30.656 30.656 30.959 -0.303 RESID 93 (R): H 8.403 8.403 8.579 -0.176 RESID 94 (L): N 124.100 124.100 125.349 -1.249 RESID 94 (L): HA 4.263 4.263 4.567 -0.304 RESID 94 (L): C 176.993 176.993 175.190 1.803 RESID 94 (L): CA 55.034 55.034 52.855 2.179 RESID 94 (L): CB 42.941 42.941 43.541 -0.600 RESID 94 (L): H 8.283 8.283 8.017 0.266 RESID 95 (N): N 119.593 119.593 117.900 1.693 RESID 95 (N): HA 4.747 4.747 4.689 0.058 RESID 95 (N): C 175.598 175.598 174.373 1.225 RESID 95 (N): CA 52.680 52.680 53.919 -1.239 RESID 95 (N): CB 38.723 38.723 39.246 -0.523 RESID 95 (N): H 8.460 8.460 8.252 0.208 RESID 96 (T): N 114.100 114.100 117.808 -3.708 RESID 96 (T): HA 4.226 4.226 4.467 -0.241 RESID 96 (T): C 175.186 175.186 176.063 -0.877 RESID 96 (T): CA 62.203 62.203 64.374 -2.171 RESID 96 (T): CB 69.880 69.880 69.321 0.559 RESID 96 (T): H 8.031 8.031 8.646 -0.615 RESID 97 (R): N 122.587 122.587 120.235 2.352 RESID 97 (R): HA 4.113 4.113 4.088 0.025 RESID 97 (R): C 177.938 177.938 178.458 -0.520 RESID 97 (R): CA 58.412 58.412 60.590 -2.178 RESID 97 (R): CB 30.297 30.297 29.853 0.444 RESID 97 (R): H 8.502 8.502 8.534 -0.032 RESID 98 (E): N 121.548 121.548 120.464 1.084 RESID 98 (E): HA 4.017 4.017 4.145 -0.128 RESID 98 (E): C 177.113 177.113 178.975 -1.862 RESID 98 (E): CA 58.680 58.680 59.596 -0.916 RESID 98 (E): CB 29.666 29.666 28.900 0.766 RESID 98 (E): H 8.517 8.517 8.737 -0.220 RESID 99 (F): N 121.388 121.388 119.831 1.557 RESID 99 (F): HA 4.322 4.322 4.228 0.094 RESID 99 (F): C 177.070 177.070 177.171 -0.101 RESID 99 (F): CA 60.075 60.075 61.596 -1.521 RESID 99 (F): CB 39.486 39.486 39.318 0.168 RESID 99 (F): H 8.176 8.176 8.157 0.019 RESID 100 (R): N 120.211 120.211 119.187 1.024 RESID 100 (R): C 178.159 178.159 179.102 -0.943 RESID 100 (R): CA 58.533 58.533 59.024 -0.491 RESID 100 (R): CB 30.588 30.588 29.370 1.218 RESID 100 (R): H 8.377 8.377 8.857 -0.480 RESID 101 (T): N 115.416 115.416 116.639 -1.223 RESID 101 (T): HA 4.022 4.022 3.970 0.052 RESID 101 (T): C 175.301 175.301 176.515 -1.214 RESID 101 (T): CA 65.141 65.141 66.903 -1.762 RESID 101 (T): CB 69.305 69.305 68.507 0.798 RESID 101 (T): H 7.992 7.992 8.568 -0.576 RESID 102 (R): N 122.212 122.212 121.545 0.667 RESID 102 (R): HA 4.307 4.307 3.983 0.324 RESID 102 (R): C 177.644 177.644 178.276 -0.632 RESID 102 (R): CA 60.611 60.611 59.410 1.201 RESID 102 (R): CB 29.808 29.808 30.261 -0.453 RESID 102 (R): H 8.369 8.369 7.748 0.621 RESID 103 (K): N 117.591 117.591 119.576 -1.985 RESID 103 (K): HA 3.960 3.960 3.992 -0.032 RESID 103 (K): C 178.913 178.913 178.936 -0.023 RESID 103 (K): CA 59.050 59.050 58.434 0.616 RESID 103 (K): CB 32.141 32.141 31.874 0.267 RESID 103 (K): H 7.941 7.941 8.275 -0.334 RESID 104 (K): N 119.769 119.769 120.386 -0.617 RESID 104 (K): HA 4.146 4.146 4.096 0.050 RESID 104 (K): C 179.377 179.377 178.731 0.646 RESID 104 (K): CA 58.979 58.979 58.761 0.218 RESID 104 (K): CB 32.191 32.191 31.558 0.633 RESID 104 (K): H 7.615 7.615 8.042 -0.427 RESID 105 (L): N 120.500 120.500 118.812 1.688 RESID 105 (L): HA 4.117 4.117 3.943 0.174 RESID 105 (L): C 179.481 179.481 179.142 0.339 RESID 105 (L): CA 58.261 58.261 58.128 0.133 RESID 105 (L): CB 42.004 42.004 41.464 0.540 RESID 105 (L): H 8.057 8.057 7.748 0.309 RESID 106 (E): N 118.803 118.803 118.627 0.176 RESID 106 (E): HA 3.989 3.989 3.998 -0.009 RESID 106 (E): C 180.577 180.577 179.202 1.375 RESID 106 (E): CA 59.810 59.810 59.719 0.091 RESID 106 (E): CB 30.009 30.009 29.305 0.705 RESID 106 (E): H 8.652 8.652 7.835 0.817 RESID 107 (E): N 122.396 122.396 119.700 2.696 RESID 107 (E): HA 4.106 4.106 4.279 -0.173 RESID 107 (E): C 178.457 178.457 179.312 -0.855 RESID 107 (E): CA 59.826 59.826 59.293 0.533 RESID 107 (E): CB 29.562 29.562 29.368 0.194 RESID 107 (E): H 8.281 8.281 8.455 -0.174 RESID 108 (E): N 120.976 120.976 118.896 2.080 RESID 108 (E): HA 4.092 4.092 4.061 0.031 RESID 108 (E): C 179.343 179.343 179.001 0.342 RESID 108 (E): CA 59.696 59.696 58.939 0.757 RESID 108 (E): CB 29.570 29.570 28.960 0.610 RESID 108 (E): H 8.321 8.321 8.431 -0.110 RESID 109 (R): N 118.559 118.559 120.331 -1.772 RESID 109 (R): HA 3.792 3.792 3.925 -0.133 RESID 109 (R): C 177.178 177.178 178.170 -0.992 RESID 109 (R): CA 60.483 60.483 59.893 0.590 RESID 109 (R): CB 30.149 30.149 30.273 -0.124 RESID 109 (R): H 8.594 8.594 8.103 0.491 RESID 110 (H): N 119.632 119.632 118.391 1.241 RESID 110 (H): HA 4.341 4.341 4.134 0.207 RESID 110 (H): C 177.578 177.578 177.410 0.168 RESID 110 (H): CA 60.617 60.617 59.543 1.074 RESID 110 (H): CB 30.509 30.509 30.264 0.245 RESID 110 (H): H 8.465 8.465 8.559 -0.094 RESID 111 (N): N 119.587 119.587 118.734 0.853 RESID 111 (N): HA 4.278 4.278 4.260 0.018 RESID 111 (N): C 178.630 178.630 177.865 0.765 RESID 111 (N): CA 56.281 56.281 55.866 0.415 RESID 111 (N): CB 37.695 37.695 38.131 -0.436 RESID 111 (N): H 8.323 8.323 8.505 -0.182 RESID 112 (L): N 122.320 122.320 120.384 1.936 RESID 112 (L): HA 4.116 4.116 3.990 0.126 RESID 112 (L): C 178.539 178.539 178.773 -0.234 RESID 112 (L): CA 57.979 57.979 57.712 0.266 RESID 112 (L): CB 42.594 42.594 41.743 0.851 RESID 112 (L): H 7.966 7.966 8.063 -0.097 RESID 113 (I): N 121.495 121.495 120.556 0.939 RESID 113 (I): HA 3.236 3.236 3.686 -0.450 RESID 113 (I): C 176.959 176.959 178.391 -1.432 RESID 113 (I): CA 66.054 66.054 64.715 1.339 RESID 113 (I): CB 37.603 37.603 35.972 1.631 RESID 113 (I): H 8.472 8.472 8.568 -0.096 RESID 114 (T): N 115.066 115.066 115.288 -0.222 RESID 114 (T): HA 3.718 3.718 4.005 -0.287 RESID 114 (T): C 176.559 176.559 176.764 -0.205 RESID 114 (T): CA 66.700 66.700 67.167 -0.467 RESID 114 (T): CB 68.759 68.759 68.129 0.630 RESID 114 (T): H 8.075 8.075 8.133 -0.058 RESID 115 (E): N 123.259 123.259 121.964 1.295 RESID 115 (E): HA 3.932 3.932 4.057 -0.125 RESID 115 (E): C 178.191 178.191 178.680 -0.489 RESID 115 (E): CA 59.340 59.340 59.195 0.145 RESID 115 (E): CB 29.399 29.399 29.496 -0.097 RESID 115 (E): H 7.368 7.368 7.463 -0.095 RESID 116 (M): N 119.844 119.844 119.910 -0.066 RESID 116 (M): HA 4.014 4.014 3.932 0.082 RESID 116 (M): C 177.888 177.888 178.163 -0.275 RESID 116 (M): CA 57.183 57.183 57.170 0.013 RESID 116 (M): CB 32.126 32.126 31.533 0.593 RESID 116 (M): H 8.373 8.373 8.388 -0.015 RESID 117 (V): N 117.572 117.572 118.811 -1.239 RESID 117 (V): HA 3.896 3.896 4.120 -0.224 RESID 117 (V): C 177.567 177.567 178.191 -0.624 RESID 117 (V): CA 64.870 64.870 66.515 -1.645 RESID 117 (V): CB 32.002 32.002 30.945 1.057 RESID 117 (V): H 8.279 8.279 8.553 -0.274 RESID 118 (A): N 120.560 120.560 121.069 -0.509 RESID 118 (A): HA 4.136 4.136 4.179 -0.043 RESID 118 (A): C 179.595 179.595 179.428 0.167 RESID 118 (A): CA 54.103 54.103 54.585 -0.482 RESID 118 (A): CB 18.250 18.250 18.791 -0.541 RESID 118 (A): H 7.074 7.074 7.337 -0.263 RESID 119 (L): N 117.987 117.987 117.077 0.910 RESID 119 (L): HA 4.140 4.140 4.252 -0.112 RESID 119 (L): C 177.863 177.863 176.865 0.998 RESID 119 (L): CA 56.672 56.672 56.281 0.391 RESID 119 (L): CB 43.234 43.234 42.866 0.368 RESID 119 (L): H 7.525 7.525 7.700 -0.175 RESID 120 (N): N 115.338 115.338 116.046 -0.708 RESID 120 (N): HA 5.018 5.018 5.108 -0.090 RESID 120 (N): C 172.510 172.510 173.741 -1.231 RESID 120 (N): CA 50.101 50.101 50.368 -0.267 RESID 120 (N): CB 39.305 39.305 41.088 -1.783 RESID 120 (N): H 8.467 8.467 8.005 0.462 RESID 121 (P): HA 4.656 4.656 4.532 0.124 RESID 121 (P): C 177.020 177.020 176.764 0.256 RESID 121 (P): CA 64.298 64.298 64.007 0.290 RESID 121 (P): CB 32.299 32.299 32.334 -0.035 RESID 122 (D): N 115.744 115.744 118.748 -3.004 RESID 122 (D): HA 4.669 4.669 4.712 -0.043 RESID 122 (D): C 176.004 176.004 175.502 0.502 RESID 122 (D): CA 54.366 54.366 53.542 0.824 RESID 122 (D): CB 41.324 41.324 41.443 -0.118 RESID 122 (D): H 7.600 7.600 8.591 -0.991 RESID 123 (F): N 122.722 122.722 121.231 1.491 RESID 123 (F): HA 4.135 4.135 4.460 -0.325 RESID 123 (F): C 173.954 173.954 174.677 -0.723 RESID 123 (F): CA 58.993 58.993 58.314 0.679 RESID 123 (F): CB 39.596 39.596 39.577 0.019 RESID 123 (F): H 7.940 7.940 7.391 0.549 RESID 124 (K): N 129.400 129.400 129.751 -0.351 RESID 124 (K): HA 4.559 4.559 4.442 0.117 RESID 124 (K): C 172.622 172.622 173.968 -1.346 RESID 124 (K): CA 51.815 51.815 52.735 -0.920 RESID 124 (K): CB 32.581 32.581 31.860 0.721 RESID 124 (K): H 7.602 7.602 8.363 -0.761 RESID 125 (P): HA 4.089 4.089 4.023 0.066 RESID 125 (P): CA 60.996 60.996 61.138 -0.142 RESID 125 (P): CB 31.067 31.067 30.988 0.079 RESID 126 (P): HA 4.374 4.374 4.411 -0.037 RESID 126 (P): C 177.630 177.630 177.718 -0.088 RESID 126 (P): CA 62.813 62.813 62.538 0.275 RESID 126 (P): CB 32.321 32.321 32.302 0.019 RESID 127 (A): N 123.830 123.830 124.124 -0.294 RESID 127 (A): HA 4.058 4.058 4.091 -0.033 RESID 127 (A): C 177.641 177.641 178.848 -1.207 RESID 127 (A): CA 54.602 54.602 54.462 0.140 RESID 127 (A): CB 18.849 18.849 18.657 0.192 RESID 127 (A): H 8.630 8.630 8.701 -0.071 RESID 128 (D): N 112.924 112.924 116.422 -3.498 RESID 128 (D): HA 4.451 4.451 4.559 -0.108 RESID 128 (D): C 175.724 175.724 176.030 -0.306 RESID 128 (D): CA 53.604 53.604 55.553 -1.949 RESID 128 (D): CB 40.418 40.418 40.753 -0.335 RESID 128 (D): H 8.335 8.335 8.673 -0.338 RESID 129 (Y): N 121.114 121.114 122.538 -1.424 RESID 129 (Y): HA 4.362 4.362 4.367 -0.005 RESID 129 (Y): C 174.190 174.190 174.535 -0.345 RESID 129 (Y): CA 58.412 58.412 58.962 -0.550 RESID 129 (Y): CB 39.059 39.059 38.477 0.582 RESID 129 (Y): H 7.600 7.600 7.601 -0.001 RESID 130 (K): N 129.875 129.875 128.967 0.908 RESID 130 (K): HA 4.318 4.318 4.505 -0.187 RESID 130 (K): C 172.314 172.314 174.037 -1.723 RESID 130 (K): CA 52.570 52.570 51.746 0.824 RESID 130 (K): CB 33.663 33.663 33.281 0.382 RESID 130 (K): H 7.695 7.695 8.328 -0.633 RESID 131 (P): HA 4.277 4.277 4.163 0.114 RESID 131 (P): CA 61.058 61.058 61.363 -0.305 RESID 131 (P): CB 30.852 30.852 31.021 -0.169 RESID 132 (P): HA 4.244 4.244 4.230 0.014 RESID 132 (P): C 176.459 176.459 176.906 -0.447 RESID 132 (P): CA 62.874 62.874 62.835 0.039 RESID 132 (P): CB 32.047 32.047 32.057 -0.010 RESID 133 (A): N 124.170 124.170 126.260 -2.090 RESID 133 (A): HA 4.250 4.250 4.356 -0.106 RESID 133 (A): C 177.870 177.870 177.423 0.447 RESID 133 (A): CA 52.508 52.508 52.534 -0.026 RESID 133 (A): CB 19.303 19.303 18.986 0.317 RESID 133 (A): H 8.311 8.311 8.269 0.042 RESID 134 (T): N 113.807 113.807 113.927 -0.120 RESID 134 (T): HA 4.228 4.228 4.374 -0.146 RESID 134 (T): C 174.282 174.282 173.932 0.350 RESID 134 (T): CA 62.127 62.127 61.614 0.513 RESID 134 (T): CB 69.870 69.870 68.288 1.582 RESID 134 (T): H 8.019 8.019 7.658 0.361 RESID 135 (R): N 124.165 124.165 128.066 -3.901 RESID 135 (R): HA 4.349 4.349 4.549 -0.200 RESID 135 (R): C 176.217 176.217 175.910 0.307 RESID 135 (R): CA 55.993 55.993 55.100 0.893 RESID 135 (R): CB 30.992 30.992 30.920 0.072 RESID 135 (R): H 8.300 8.300 8.406 -0.106 RESID 136 (V): N 122.157 122.157 122.909 -0.752 RESID 136 (V): HA 4.070 4.070 4.170 -0.100 RESID 136 (V): C 176.180 176.180 175.881 0.299 RESID 136 (V): CA 61.937 61.937 62.268 -0.331 RESID 136 (V): CB 32.747 32.747 32.362 0.385 RESID 136 (V): H 8.233 8.233 8.416 -0.183 RESID 137 (S): N 118.837 118.837 122.032 -3.195 RESID 137 (S): HA 4.416 4.416 4.372 0.044 RESID 137 (S): C 174.258 174.258 174.316 -0.058 RESID 137 (S): CA 58.341 58.341 58.962 -0.622 RESID 137 (S): CB 63.900 63.900 64.440 -0.540 RESID 137 (S): H 8.264 8.264 8.523 -0.259 RESID 138 (D): N 122.871 122.871 122.983 -0.112 RESID 138 (D): HA 4.537 4.537 4.437 0.100 RESID 138 (D): C 176.053 176.053 177.613 -1.560 RESID 138 (D): CA 54.489 54.489 56.521 -2.032 RESID 138 (D): CB 41.148 41.148 41.176 -0.028 RESID 138 (D): H 8.249 8.249 8.530 -0.281 RESID 139 (K): N 120.944 120.944 119.151 1.793 RESID 139 (K): HA 4.260 4.260 4.211 0.049 RESID 139 (K): C 176.343 176.343 176.290 0.053 RESID 139 (K): CA 56.261 56.261 57.532 -1.272 RESID 139 (K): CB 33.077 33.077 32.633 0.444 RESID 139 (K): H 8.084 8.084 8.145 -0.061 RESID 140 (V): N 121.670 121.670 114.577 7.093 RESID 140 (V): HA 4.012 4.012 4.254 -0.242 RESID 140 (V): C 175.842 175.842 174.809 1.033 RESID 140 (V): CA 62.442 62.442 60.920 1.522 RESID 140 (V): CB 32.867 32.867 32.474 0.393 RESID 140 (V): H 8.025 8.025 7.577 0.448 RESID 141 (M): N 124.839 124.839 126.071 -1.232 RESID 141 (M): HA 4.453 4.453 4.589 -0.136 RESID 141 (M): C 175.562 175.562 175.755 -0.193 RESID 141 (M): CA 55.349 55.349 55.032 0.317 RESID 141 (M): CB 32.993 32.993 33.214 -0.221 RESID 141 (M): H 8.364 8.364 8.496 -0.132 RESID 142 (I): N 124.515 124.515 127.668 -3.153 RESID 142 (I): HA 4.428 4.428 4.446 -0.018 RESID 142 (I): C 174.331 174.331 174.789 -0.458 RESID 142 (I): CA 58.404 58.404 58.640 -0.236 RESID 142 (I): CB 38.755 38.755 38.508 0.247 RESID 142 (I): H 8.093 8.093 8.414 -0.321 RESID 143 (P): HA 4.350 4.350 4.496 -0.146 RESID 143 (P): C 176.623 176.623 175.832 0.791 RESID 143 (P): CA 63.415 63.415 62.481 0.934 RESID 143 (P): CB 32.233 32.233 32.439 -0.206 RESID 144 (Q): N 121.557 121.557 120.789 0.768 RESID 144 (Q): HA 4.306 4.306 4.387 -0.081 RESID 144 (Q): C 174.751 174.751 175.786 -1.035 RESID 144 (Q): CA 55.671 55.671 55.762 -0.091 RESID 144 (Q): CB 30.118 30.118 28.806 1.312 RESID 144 (Q): H 8.392 8.392 8.491 -0.099 N HA C CA CB H RESID 27 (M): -1.714 -0.135 0.737 1.694 2.234 0.567 RESID 28 (E): -3.484 -0.292 1.000 0.600 -0.314 0.066 RESID 29 (Q): -2.563 -0.111 1.335 0.280 -0.809 0.045 RESID 30 (K): -2.389 -0.253 0.037 0.750 0.085 -0.319 RESID 31 (T): -3.389 -0.196 -0.035 0.147 0.232 -0.372 RESID 32 (V): -2.703 -0.084 0.239 0.197 0.087 -0.367 RESID 33 (I): -3.402 -0.081 0.070 0.767 -0.033 -0.203 RESID 34 (P): ----- -0.166 -0.507 0.277 0.071 ----- RESID 35 (G): -0.606 ----- -0.419 0.503 ----- -0.188 RESID 36 (M): -0.655 0.096 0.062 -0.343 -0.153 0.383 RESID 37 (P): ----- -0.030 0.648 0.345 0.203 ----- RESID 38 (T): -4.890 -0.158 -0.289 0.295 0.370 -0.067 RESID 39 (V): -4.627 -0.243 0.244 0.569 -0.489 -0.655 RESID 40 (I): -1.154 0.178 -0.752 -1.636 1.115 -0.115 RESID 41 (P): ----- -0.058 ----- 0.363 -0.043 ----- RESID 42 (P): ----- -0.046 0.231 -0.259 0.445 ----- RESID 43 (G): -2.563 ----- 0.954 0.927 ----- -0.176 RESID 44 (L): -1.151 0.074 2.053 0.229 -0.317 0.265 RESID 45 (T): 0.346 -0.131 -0.160 0.677 0.267 0.311 RESID 46 (R): -1.797 -0.285 1.118 0.433 0.541 -0.043 RESID 47 (E): -0.353 -0.098 -0.054 0.380 0.615 0.185 RESID 48 (Q): -0.404 0.027 1.058 -0.475 1.353 -0.171 RESID 49 (E): 1.613 -0.068 -1.171 -0.038 0.301 0.039 RESID 50 (R): 0.666 0.061 -1.129 0.178 -0.184 0.029 RESID 51 (A): -3.695 -0.084 -0.395 0.225 -0.056 -0.536 RESID 52 (Y): -0.719 -0.102 -0.073 0.260 0.215 -0.218 RESID 53 (I): -0.283 0.383 0.971 -1.318 0.200 -0.481 RESID 54 (V): 4.281 -0.319 0.155 1.524 -0.143 0.044 RESID 55 (Q): -0.382 -0.226 0.178 1.169 -0.527 0.310 RESID 56 (L): 0.167 0.096 1.120 0.627 0.404 -0.104 RESID 57 (Q): 1.602 0.142 0.506 0.527 0.822 0.311 RESID 58 (I): 0.102 -0.178 1.307 1.206 0.486 0.331 RESID 59 (E): 3.790 0.092 0.154 0.413 0.557 -0.205 RESID 60 (D): 0.032 0.054 -0.352 0.896 1.114 0.345 RESID 61 (L): -1.281 0.032 -0.238 0.171 0.606 -0.076 RESID 62 (T): 1.087 -0.134 -0.558 0.954 0.347 -0.077 RESID 63 (R): 0.393 0.022 2.014 0.326 -0.358 -0.351 RESID 64 (K): 0.832 -0.226 -0.469 0.942 0.826 0.592 RESID 65 (L): 3.378 -0.175 0.505 -0.110 0.954 0.230 RESID 66 (R): 1.190 0.048 -0.337 -0.266 -0.240 0.057 RESID 67 (T): 1.158 -0.108 -0.401 0.303 0.414 -0.105 RESID 68 (G): -0.376 ----- 0.276 0.920 ----- -0.182 RESID 69 (D): 0.482 -0.091 -0.257 0.142 0.028 0.327 RESID 70 (L): -5.052 -0.431 -0.888 0.287 -0.654 0.002 RESID 71 (G): 0.156 ----- -0.667 -0.089 ----- -0.009 RESID 72 (I): -1.631 0.002 -0.994 0.899 0.258 -0.159 RESID 73 (P): ----- -0.174 ----- -0.082 -0.301 ----- RESID 74 (P): ----- -0.250 0.404 0.351 -0.466 ----- RESID 75 (N): -0.477 -0.072 -1.311 -0.137 -0.029 -0.003 RESID 76 (P): ----- -0.074 -0.667 -0.435 0.197 ----- RESID 77 (E): 0.813 0.051 -1.925 -1.548 1.463 -0.323 RESID 78 (D): 1.837 0.021 -0.335 -0.052 0.436 0.247 RESID 79 (R): 3.077 0.095 -0.769 -0.190 1.499 0.644 RESID 80 (S): -0.801 -0.032 -0.082 -0.214 0.469 0.581 RESID 81 (P): ----- 0.015 0.345 -0.218 -0.124 ----- RESID 82 (S): -2.646 -0.064 -0.167 -0.280 0.319 0.003 RESID 83 (P): ----- -0.169 0.222 0.273 -0.224 ----- RESID 84 (E): -0.080 0.170 -0.904 -0.655 0.453 -0.219 RESID 85 (P): ----- 0.124 0.443 0.392 0.079 ----- RESID 86 (I): 0.620 -0.099 -0.904 0.281 0.638 -0.140 RESID 87 (Y): -1.746 0.512 -0.322 -1.605 1.378 -0.229 RESID 88 (N): -2.031 0.039 -0.458 -1.196 0.020 -0.417 RESID 89 (S): 0.371 -0.044 0.259 -0.747 0.297 -0.463 RESID 90 (E): 1.685 -0.045 -0.176 0.552 1.105 -0.099 RESID 91 (G): -0.467 ----- 0.309 0.462 ----- 0.351 RESID 92 (K): 0.418 -0.179 1.273 0.910 -0.979 0.206 RESID 93 (R): -1.758 -0.106 0.577 1.138 -0.303 -0.176 RESID 94 (L): -1.249 -0.304 1.803 2.179 -0.600 0.266 RESID 95 (N): 1.693 0.058 1.225 -1.239 -0.523 0.208 RESID 96 (T): -3.708 -0.241 -0.877 -2.171 0.559 -0.615 RESID 97 (R): 2.352 0.025 -0.520 -2.178 0.444 -0.032 RESID 98 (E): 1.084 -0.128 -1.862 -0.916 0.766 -0.220 RESID 99 (F): 1.557 0.094 -0.101 -1.521 0.168 0.019 RESID 100 (R): 1.024 ----- -0.943 -0.491 1.218 -0.480 RESID 101 (T): -1.223 0.052 -1.214 -1.762 0.798 -0.576 RESID 102 (R): 0.667 0.324 -0.632 1.201 -0.453 0.621 RESID 103 (K): -1.985 -0.032 -0.023 0.616 0.267 -0.334 RESID 104 (K): -0.617 0.050 0.646 0.218 0.633 -0.427 RESID 105 (L): 1.688 0.174 0.339 0.133 0.540 0.309 RESID 106 (E): 0.176 -0.009 1.375 0.091 0.705 0.817 RESID 107 (E): 2.696 -0.173 -0.855 0.533 0.194 -0.174 RESID 108 (E): 2.080 0.031 0.342 0.757 0.610 -0.110 RESID 109 (R): -1.772 -0.133 -0.992 0.590 -0.124 0.491 RESID 110 (H): 1.241 0.207 0.168 1.074 0.245 -0.094 RESID 111 (N): 0.853 0.018 0.765 0.415 -0.436 -0.182 RESID 112 (L): 1.936 0.126 -0.234 0.266 0.851 -0.097 RESID 113 (I): 0.939 -0.450 -1.432 1.339 1.631 -0.096 RESID 114 (T): -0.222 -0.287 -0.205 -0.467 0.630 -0.058 RESID 115 (E): 1.295 -0.125 -0.489 0.145 -0.097 -0.095 RESID 116 (M): -0.066 0.082 -0.275 0.013 0.593 -0.015 RESID 117 (V): -1.239 -0.224 -0.624 -1.645 1.057 -0.274 RESID 118 (A): -0.509 -0.043 0.167 -0.482 -0.541 -0.263 RESID 119 (L): 0.910 -0.112 0.998 0.391 0.368 -0.175 RESID 120 (N): -0.708 -0.090 -1.231 -0.267 -1.783 0.462 RESID 121 (P): ----- 0.124 0.256 0.290 -0.035 ----- RESID 122 (D): -3.004 -0.043 0.502 0.824 -0.118 -0.991 RESID 123 (F): 1.491 -0.325 -0.723 0.679 0.019 0.549 RESID 124 (K): -0.351 0.117 -1.346 -0.920 0.721 -0.761 RESID 125 (P): ----- 0.066 ----- -0.142 0.079 ----- RESID 126 (P): ----- -0.037 -0.088 0.275 0.019 ----- RESID 127 (A): -0.294 -0.033 -1.207 0.140 0.192 -0.071 RESID 128 (D): -3.498 -0.108 -0.306 -1.949 -0.335 -0.338 RESID 129 (Y): -1.424 -0.005 -0.345 -0.550 0.582 -0.001 RESID 130 (K): 0.908 -0.187 -1.723 0.824 0.382 -0.633 RESID 131 (P): ----- 0.114 ----- -0.305 -0.169 ----- RESID 132 (P): ----- 0.014 -0.447 0.039 -0.010 ----- RESID 133 (A): -2.090 -0.106 0.447 -0.026 0.317 0.042 RESID 134 (T): -0.120 -0.146 0.350 0.513 1.582 0.361 RESID 135 (R): -3.901 -0.200 0.307 0.893 0.072 -0.106 RESID 136 (V): -0.752 -0.100 0.299 -0.331 0.385 -0.183 RESID 137 (S): -3.195 0.044 -0.058 -0.622 -0.540 -0.259 RESID 138 (D): -0.112 0.100 -1.560 -2.032 -0.028 -0.281 RESID 139 (K): 1.793 0.049 0.053 -1.272 0.444 -0.061 RESID 140 (V): 7.093 -0.242 1.033 1.522 0.393 0.448 RESID 141 (M): -1.232 -0.136 -0.193 0.317 -0.221 -0.132 RESID 142 (I): -3.153 -0.018 -0.458 -0.236 0.247 -0.321 RESID 143 (P): ----- -0.146 0.791 0.934 -0.206 ----- RESID 144 (Q): 0.768 -0.081 -1.035 -0.091 1.312 -0.099 DATA CS_STAT_INFO N RMS: 2.124 ppm Count: 103 Average Difference: 0.374 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 123 Average Difference: 0.027 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 115 Average Difference: 0.072 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 119 Average Difference: -0.075 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 0.658 ppm Count: 114 Average Difference: -0.270 +/- 0.603 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 103 Average Difference: 0.047 +/- 0.331 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 123.599 0.486 RESID 26 (A): HA 4.292 4.292 3.926 0.366 RESID 26 (A): C 177.101 177.101 177.530 -0.429 RESID 26 (A): CA 52.921 52.921 54.583 -1.662 RESID 26 (A): CB 19.426 19.426 17.176 2.250 RESID 26 (A): H 8.498 8.498 8.286 0.212 RESID 27 (M): N 119.630 119.630 115.843 3.787 RESID 27 (M): HA 4.391 4.391 4.548 -0.157 RESID 27 (M): C 176.296 176.296 176.357 -0.061 RESID 27 (M): CA 55.834 55.834 55.888 -0.054 RESID 27 (M): CB 32.663 32.663 32.881 -0.218 RESID 27 (M): H 8.441 8.441 8.037 0.404 RESID 28 (E): N 122.376 122.376 120.638 1.738 RESID 28 (E): HA 4.214 4.214 4.188 0.026 RESID 28 (E): C 176.310 176.310 177.243 -0.933 RESID 28 (E): CA 56.819 56.819 56.969 -0.150 RESID 28 (E): CB 30.252 30.252 30.013 0.239 RESID 28 (E): H 8.336 8.336 7.798 0.538 RESID 29 (Q): N 122.010 122.010 116.527 5.483 RESID 29 (Q): HA 4.291 4.291 4.061 0.230 RESID 29 (Q): C 175.765 175.765 174.605 1.160 RESID 29 (Q): CA 55.839 55.839 56.072 -0.233 RESID 29 (Q): CB 29.559 29.559 28.876 0.683 RESID 29 (Q): H 8.347 8.347 8.222 0.125 RESID 30 (K): N 123.090 123.090 121.618 1.472 RESID 30 (K): HA 4.336 4.336 4.416 -0.080 RESID 30 (K): C 176.474 176.474 176.079 0.395 RESID 30 (K): CA 56.391 56.391 55.492 0.899 RESID 30 (K): CB 32.993 32.993 33.122 -0.129 RESID 30 (K): H 8.327 8.327 8.330 -0.003 RESID 31 (T): N 116.800 116.800 119.309 -2.509 RESID 31 (T): HA 4.273 4.273 4.194 0.079 RESID 31 (T): C 174.071 174.071 174.402 -0.331 RESID 31 (T): CA 62.103 62.103 62.933 -0.830 RESID 31 (T): CB 69.899 69.899 69.456 0.443 RESID 31 (T): H 8.160 8.160 8.346 -0.186 RESID 32 (V): N 124.108 124.108 125.113 -1.005 RESID 32 (V): HA 4.066 4.066 4.049 0.017 RESID 32 (V): C 175.573 175.573 175.209 0.364 RESID 32 (V): CA 62.344 62.344 62.313 0.031 RESID 32 (V): CB 32.912 32.912 32.533 0.379 RESID 32 (V): H 8.192 8.192 8.276 -0.084 RESID 33 (I): N 127.371 127.371 130.379 -3.008 RESID 33 (I): HA 4.424 4.424 4.499 -0.075 RESID 33 (I): C 174.335 174.335 174.681 -0.346 RESID 33 (I): CA 58.394 58.394 57.020 1.374 RESID 33 (I): CB 38.799 38.799 37.586 1.213 RESID 33 (I): H 8.275 8.275 8.325 -0.050 RESID 34 (P): HA 4.303 4.303 4.451 -0.148 RESID 34 (P): C 177.261 177.261 177.371 -0.110 RESID 34 (P): CA 63.672 63.672 63.598 0.074 RESID 34 (P): CB 32.177 32.177 31.909 0.268 RESID 35 (G): N 109.540 109.540 111.643 -2.103 RESID 35 (G): C 173.906 173.906 174.350 -0.444 RESID 35 (G): CA 45.270 45.270 44.895 0.375 RESID 35 (G): H 8.376 8.376 8.664 -0.288 RESID 36 (M): N 120.834 120.834 122.234 -1.400 RESID 36 (M): HA 4.780 4.780 4.879 -0.099 RESID 36 (M): C 174.235 174.235 173.906 0.329 RESID 36 (M): CA 53.258 53.258 52.290 0.968 RESID 36 (M): CB 32.734 32.734 32.900 -0.166 RESID 36 (M): H 7.986 7.986 7.644 0.342 RESID 37 (P): HA 4.462 4.462 4.671 -0.209 RESID 37 (P): C 176.736 176.736 176.521 0.215 RESID 37 (P): CA 63.258 63.258 62.220 1.038 RESID 37 (P): CB 32.200 32.200 32.802 -0.602 RESID 38 (T): N 115.642 115.642 117.963 -2.321 RESID 38 (T): HA 4.226 4.226 4.579 -0.353 RESID 38 (T): C 174.164 174.164 174.589 -0.425 RESID 38 (T): CA 62.462 62.462 62.275 0.187 RESID 38 (T): CB 69.874 69.874 69.326 0.548 RESID 38 (T): H 8.189 8.189 8.316 -0.127 RESID 39 (V): N 123.700 123.700 125.101 -1.401 RESID 39 (V): HA 4.079 4.079 4.570 -0.491 RESID 39 (V): C 175.177 175.177 174.792 0.385 RESID 39 (V): CA 61.991 61.991 61.752 0.239 RESID 39 (V): CB 32.898 32.898 32.501 0.397 RESID 39 (V): H 8.036 8.036 8.362 -0.326 RESID 40 (I): N 127.780 127.780 127.727 0.053 RESID 40 (I): HA 4.177 4.177 4.483 -0.306 RESID 40 (I): C 173.894 173.894 174.913 -1.019 RESID 40 (I): CA 57.911 57.911 59.038 -1.127 RESID 40 (I): CB 38.633 38.633 38.757 -0.124 RESID 40 (I): H 8.236 8.236 8.335 -0.099 RESID 41 (P): HA 4.491 4.491 4.763 -0.272 RESID 41 (P): CA 61.624 61.624 61.189 0.435 RESID 41 (P): CB 31.102 31.102 31.101 0.001 RESID 42 (P): HA 4.255 4.255 4.467 -0.212 RESID 42 (P): C 177.721 177.721 178.137 -0.416 RESID 42 (P): CA 62.800 62.800 62.797 0.003 RESID 42 (P): CB 32.355 32.355 32.094 0.261 RESID 43 (G): N 107.305 107.305 108.273 -0.968 RESID 43 (G): C 174.642 174.642 174.111 0.531 RESID 43 (G): CA 45.718 45.718 44.780 0.938 RESID 43 (G): H 8.321 8.321 8.598 -0.277 RESID 44 (L): N 120.897 120.897 122.126 -1.229 RESID 44 (L): HA 4.529 4.529 4.487 0.042 RESID 44 (L): C 178.580 178.580 176.603 1.977 RESID 44 (L): CA 54.550 54.550 54.365 0.184 RESID 44 (L): CB 42.579 42.579 42.905 -0.326 RESID 44 (L): H 8.043 8.043 7.712 0.331 RESID 45 (T): N 113.195 113.195 113.154 0.041 RESID 45 (T): HA 4.386 4.386 4.476 -0.090 RESID 45 (T): C 175.377 175.377 175.621 -0.244 RESID 45 (T): CA 61.188 61.188 60.322 0.866 RESID 45 (T): CB 71.043 71.043 70.796 0.247 RESID 45 (T): H 8.427 8.427 8.071 0.356 RESID 46 (R): N 121.322 121.322 123.110 -1.788 RESID 46 (R): HA 4.037 4.037 4.340 -0.303 RESID 46 (R): C 179.309 179.309 178.160 1.149 RESID 46 (R): CA 59.384 59.384 59.095 0.289 RESID 46 (R): CB 29.816 29.816 29.241 0.575 RESID 46 (R): H 8.832 8.832 8.927 -0.095 RESID 47 (E): N 119.109 119.109 119.299 -0.190 RESID 47 (E): HA 4.009 4.009 4.103 -0.094 RESID 47 (E): C 178.931 178.931 179.010 -0.079 RESID 47 (E): CA 60.276 60.276 59.809 0.467 RESID 47 (E): CB 29.291 29.291 28.514 0.777 RESID 47 (E): H 8.754 8.754 8.678 0.076 RESID 48 (Q): N 119.556 119.556 120.003 -0.447 RESID 48 (Q): HA 4.066 4.066 4.034 0.032 RESID 48 (Q): C 179.286 179.286 178.244 1.042 RESID 48 (Q): CA 58.215 58.215 58.787 -0.572 RESID 48 (Q): CB 29.667 29.667 28.342 1.325 RESID 48 (Q): H 7.711 7.711 7.689 0.022 RESID 49 (E): N 122.227 122.227 120.538 1.689 RESID 49 (E): HA 3.873 3.873 3.974 -0.101 RESID 49 (E): C 177.879 177.879 179.125 -1.246 RESID 49 (E): CA 59.958 59.958 59.937 0.021 RESID 49 (E): CB 29.778 29.778 29.530 0.248 RESID 49 (E): H 8.730 8.730 8.718 0.012 RESID 50 (R): N 119.109 119.109 118.656 0.453 RESID 50 (R): HA 4.069 4.069 4.095 -0.026 RESID 50 (R): C 177.567 177.567 178.623 -1.056 RESID 50 (R): CA 58.226 58.226 57.802 0.424 RESID 50 (R): CB 29.096 29.096 29.224 -0.127 RESID 50 (R): H 7.906 7.906 8.102 -0.196 RESID 51 (A): N 119.411 119.411 123.238 -3.827 RESID 51 (A): HA 3.804 3.804 3.877 -0.073 RESID 51 (A): C 178.740 178.740 179.069 -0.329 RESID 51 (A): CA 55.235 55.235 55.012 0.223 RESID 51 (A): CB 18.259 18.259 18.275 -0.016 RESID 51 (A): H 7.956 7.956 8.361 -0.405 RESID 52 (Y): N 119.160 119.160 120.183 -1.023 RESID 52 (Y): HA 4.058 4.058 4.218 -0.160 RESID 52 (Y): C 177.367 177.367 177.578 -0.211 RESID 52 (Y): CA 61.605 61.605 60.615 0.990 RESID 52 (Y): CB 38.709 38.709 38.504 0.205 RESID 52 (Y): H 7.854 7.854 7.824 0.030 RESID 53 (I): N 119.173 119.173 119.210 -0.037 RESID 53 (I): HA 3.602 3.602 3.107 0.495 RESID 53 (I): C 178.711 178.711 177.973 0.738 RESID 53 (I): CA 64.188 64.188 65.372 -1.184 RESID 53 (I): CB 38.314 38.314 37.781 0.533 RESID 53 (I): H 7.809 7.809 8.252 -0.443 RESID 54 (V): N 121.549 121.549 119.376 2.173 RESID 54 (V): HA 3.474 3.474 3.482 -0.008 RESID 54 (V): C 177.992 177.992 177.451 0.541 RESID 54 (V): CA 66.995 66.995 66.937 0.058 RESID 54 (V): CB 31.231 31.231 31.242 -0.011 RESID 54 (V): H 8.572 8.572 8.412 0.160 RESID 55 (Q): N 119.997 119.997 120.055 -0.058 RESID 55 (Q): HA 3.701 3.701 3.901 -0.200 RESID 55 (Q): C 178.604 178.604 178.478 0.126 RESID 55 (Q): CA 60.195 60.195 59.252 0.943 RESID 55 (Q): CB 28.142 28.142 28.442 -0.300 RESID 55 (Q): H 8.183 8.183 7.588 0.595 RESID 56 (L): N 119.605 119.605 118.906 0.699 RESID 56 (L): HA 3.946 3.946 3.905 0.041 RESID 56 (L): C 180.439 180.439 179.265 1.174 RESID 56 (L): CA 58.235 58.235 57.536 0.699 RESID 56 (L): CB 41.849 41.849 41.476 0.373 RESID 56 (L): H 7.586 7.586 7.627 -0.041 RESID 57 (Q): N 120.332 120.332 118.222 2.110 RESID 57 (Q): HA 4.109 4.109 3.905 0.204 RESID 57 (Q): C 179.166 179.166 178.605 0.561 RESID 57 (Q): CA 59.390 59.390 58.945 0.445 RESID 57 (Q): CB 29.490 29.490 28.807 0.683 RESID 57 (Q): H 8.046 8.046 7.457 0.589 RESID 58 (I): N 120.945 120.945 120.649 0.296 RESID 58 (I): HA 3.405 3.405 3.519 -0.114 RESID 58 (I): C 179.368 179.368 177.682 1.686 RESID 58 (I): CA 67.066 67.066 65.971 1.095 RESID 58 (I): CB 38.256 38.256 37.759 0.497 RESID 58 (I): H 8.778 8.778 8.557 0.221 RESID 59 (E): N 122.689 122.689 118.863 3.826 RESID 59 (E): HA 4.047 4.047 3.935 0.112 RESID 59 (E): C 178.901 178.901 178.541 0.360 RESID 59 (E): CA 59.864 59.864 59.366 0.498 RESID 59 (E): CB 29.536 29.536 28.906 0.630 RESID 59 (E): H 8.305 8.305 8.094 0.211 RESID 60 (D): N 121.505 121.505 121.192 0.313 RESID 60 (D): HA 4.437 4.437 4.387 0.050 RESID 60 (D): C 178.312 178.312 178.638 -0.326 RESID 60 (D): CA 58.115 58.115 57.228 0.887 RESID 60 (D): CB 42.248 42.248 40.892 1.356 RESID 60 (D): H 8.142 8.142 7.779 0.363 RESID 61 (L): N 118.666 118.666 119.922 -1.256 RESID 61 (L): HA 3.925 3.925 3.872 0.053 RESID 61 (L): C 178.866 178.866 179.028 -0.162 RESID 61 (L): CA 58.302 58.302 58.316 -0.014 RESID 61 (L): CB 42.610 42.610 41.908 0.702 RESID 61 (L): H 8.425 8.425 8.331 0.094 RESID 62 (T): N 115.786 115.786 114.509 1.277 RESID 62 (T): HA 3.771 3.771 4.003 -0.232 RESID 62 (T): C 175.988 175.988 176.519 -0.531 RESID 62 (T): CA 67.649 67.649 66.889 0.760 RESID 62 (T): CB 68.848 68.848 68.373 0.475 RESID 62 (T): H 8.340 8.340 8.450 -0.110 RESID 63 (R): N 122.111 122.111 121.744 0.367 RESID 63 (R): HA 3.989 3.989 3.980 0.009 RESID 63 (R): C 179.715 179.715 178.024 1.691 RESID 63 (R): CA 60.086 60.086 59.791 0.295 RESID 63 (R): CB 29.811 29.811 30.127 -0.316 RESID 63 (R): H 8.024 8.024 8.476 -0.452 RESID 64 (K): N 120.824 120.824 120.294 0.530 RESID 64 (K): HA 3.854 3.854 4.226 -0.372 RESID 64 (K): C 178.707 178.707 179.162 -0.455 RESID 64 (K): CA 60.555 60.555 59.409 1.146 RESID 64 (K): CB 33.178 33.178 32.423 0.755 RESID 64 (K): H 8.130 8.130 7.735 0.395 RESID 65 (L): N 118.497 118.497 116.294 2.203 RESID 65 (L): HA 3.969 3.969 4.157 -0.188 RESID 65 (L): C 179.023 179.023 179.123 -0.100 RESID 65 (L): CA 57.281 57.281 57.721 -0.441 RESID 65 (L): CB 42.390 42.390 41.292 1.097 RESID 65 (L): H 8.108 8.108 8.182 -0.074 RESID 66 (R): N 119.000 119.000 120.179 -1.179 RESID 66 (R): HA 4.214 4.214 4.143 0.071 RESID 66 (R): C 178.064 178.064 179.287 -1.223 RESID 66 (R): CA 58.224 58.224 59.715 -1.492 RESID 66 (R): CB 30.623 30.623 30.425 0.198 RESID 66 (R): H 8.102 8.102 8.636 -0.534 RESID 67 (T): N 109.849 109.849 108.070 1.779 RESID 67 (T): HA 4.313 4.313 4.364 -0.051 RESID 67 (T): C 175.834 175.834 176.137 -0.303 RESID 67 (T): CA 62.681 62.681 62.814 -0.133 RESID 67 (T): CB 70.768 70.768 70.138 0.630 RESID 67 (T): H 7.956 7.956 8.007 -0.051 RESID 68 (G): N 110.673 110.673 111.204 -0.531 RESID 68 (G): C 173.968 173.968 173.363 0.605 RESID 68 (G): CA 46.030 46.030 45.164 0.866 RESID 68 (G): H 8.016 8.016 8.254 -0.238 RESID 69 (D): N 121.490 121.490 120.629 0.861 RESID 69 (D): HA 4.655 4.655 4.841 -0.186 RESID 69 (D): C 175.983 175.983 176.331 -0.348 RESID 69 (D): CA 53.855 53.855 52.988 0.867 RESID 69 (D): CB 40.646 40.646 41.403 -0.757 RESID 69 (D): H 8.048 8.048 7.689 0.359 RESID 70 (L): N 120.838 120.838 126.968 -6.130 RESID 70 (L): HA 4.139 4.139 4.413 -0.274 RESID 70 (L): C 177.530 177.530 178.194 -0.664 RESID 70 (L): CA 55.280 55.280 55.491 -0.211 RESID 70 (L): CB 42.136 42.136 42.788 -0.652 RESID 70 (L): H 7.988 7.988 8.602 -0.614 RESID 71 (G): N 108.059 108.059 106.630 1.429 RESID 71 (G): C 173.936 173.936 174.186 -0.250 RESID 71 (G): CA 45.558 45.558 46.034 -0.476 RESID 71 (G): H 8.341 8.341 8.541 -0.200 RESID 72 (I): N 121.037 121.037 120.671 0.366 RESID 72 (I): HA 4.394 4.394 4.479 -0.085 RESID 72 (I): C 174.227 174.227 174.077 0.150 RESID 72 (I): CA 58.539 58.539 56.946 1.593 RESID 72 (I): CB 38.810 38.810 37.406 1.404 RESID 72 (I): H 7.793 7.793 7.678 0.115 RESID 73 (P): HA 4.622 4.622 4.635 -0.013 RESID 73 (P): CA 61.640 61.640 61.985 -0.345 RESID 73 (P): CB 31.104 31.104 31.129 -0.025 RESID 74 (P): HA 4.372 4.372 4.534 -0.162 RESID 74 (P): C 176.423 176.423 175.523 0.900 RESID 74 (P): CA 63.041 63.041 62.759 0.282 RESID 74 (P): CB 32.030 32.030 32.681 -0.651 RESID 75 (N): N 119.550 119.550 120.689 -1.139 RESID 75 (N): HA 4.929 4.929 4.897 0.032 RESID 75 (N): C 174.066 174.066 175.305 -1.239 RESID 75 (N): CA 51.151 51.151 49.844 1.307 RESID 75 (N): CB 38.924 38.924 39.155 -0.231 RESID 75 (N): H 8.422 8.422 8.520 -0.098 RESID 76 (P): HA 4.293 4.293 4.154 0.139 RESID 76 (P): C 177.322 177.322 178.043 -0.721 RESID 76 (P): CA 64.384 64.384 65.009 -0.625 RESID 76 (P): CB 32.236 32.236 31.734 0.502 RESID 77 (E): N 118.523 118.523 116.188 2.335 RESID 77 (E): HA 4.176 4.176 4.076 0.100 RESID 77 (E): C 176.403 176.403 176.552 -0.149 RESID 77 (E): CA 56.977 56.977 58.247 -1.270 RESID 77 (E): CB 29.860 29.860 28.452 1.408 RESID 77 (E): H 8.426 8.426 8.567 -0.141 RESID 78 (D): N 120.581 120.581 119.318 1.263 RESID 78 (D): HA 4.543 4.543 4.486 0.057 RESID 78 (D): C 176.085 176.085 176.696 -0.611 RESID 78 (D): CA 54.544 54.544 54.815 -0.271 RESID 78 (D): CB 41.239 41.239 40.992 0.247 RESID 78 (D): H 7.941 7.941 8.017 -0.076 RESID 79 (R): N 121.043 121.043 121.232 -0.189 RESID 79 (R): HA 4.325 4.325 4.517 -0.192 RESID 79 (R): C 176.123 176.123 175.741 0.382 RESID 79 (R): CA 55.927 55.927 54.251 1.676 RESID 79 (R): CB 30.650 30.650 27.955 2.695 RESID 79 (R): H 8.066 8.066 7.485 0.581 RESID 80 (S): N 118.338 118.338 118.975 -0.637 RESID 80 (S): HA 4.672 4.672 4.760 -0.088 RESID 80 (S): C 172.577 172.577 173.141 -0.564 RESID 80 (S): CA 56.564 56.564 55.466 1.098 RESID 80 (S): CB 63.415 63.415 63.167 0.248 RESID 80 (S): H 8.281 8.281 7.991 0.290 RESID 81 (P): HA 4.420 4.420 4.365 0.055 RESID 81 (P): C 176.727 176.727 175.780 0.947 RESID 81 (P): CA 63.263 63.263 63.339 -0.076 RESID 81 (P): CB 32.052 32.052 32.000 0.052 RESID 82 (S): N 117.341 117.341 118.786 -1.445 RESID 82 (S): HA 4.693 4.693 4.460 0.233 RESID 82 (S): C 172.803 172.803 172.820 -0.017 RESID 82 (S): CA 56.288 56.288 57.607 -1.319 RESID 82 (S): CB 63.500 63.500 63.550 -0.050 RESID 82 (S): H 8.280 8.280 8.372 -0.092 RESID 83 (P): HA 4.311 4.311 4.617 -0.306 RESID 83 (P): C 176.273 176.273 176.019 0.254 RESID 83 (P): CA 63.115 63.115 62.399 0.716 RESID 83 (P): CB 32.099 32.099 32.416 -0.317 RESID 84 (E): N 122.213 122.213 121.912 0.301 RESID 84 (E): HA 4.493 4.493 4.623 -0.130 RESID 84 (E): C 174.546 174.546 174.550 -0.004 RESID 84 (E): CA 54.529 54.529 53.103 1.426 RESID 84 (E): CB 29.938 29.938 29.044 0.894 RESID 84 (E): H 8.230 8.230 8.498 -0.268 RESID 85 (P): HA 4.415 4.415 4.476 -0.061 RESID 85 (P): C 176.024 176.024 175.663 0.361 RESID 85 (P): CA 63.242 63.242 62.685 0.557 RESID 85 (P): CB 32.189 32.189 31.998 0.191 RESID 86 (I): N 120.281 120.281 121.861 -1.580 RESID 86 (I): HA 4.062 4.062 4.111 -0.049 RESID 86 (I): C 175.419 175.419 176.284 -0.865 RESID 86 (I): CA 61.029 61.029 60.800 0.229 RESID 86 (I): CB 39.258 39.258 39.123 0.135 RESID 86 (I): H 7.980 7.980 8.211 -0.231 RESID 87 (Y): N 123.089 123.089 124.160 -1.071 RESID 87 (Y): HA 4.817 4.817 4.606 0.211 RESID 87 (Y): C 175.920 175.920 176.427 -0.507 RESID 87 (Y): CA 57.197 57.197 58.171 -0.974 RESID 87 (Y): CB 40.178 40.178 39.337 0.841 RESID 87 (Y): H 8.194 8.194 8.305 -0.111 RESID 88 (N): N 120.117 120.117 121.195 -1.078 RESID 88 (N): HA 4.745 4.745 4.710 0.035 RESID 88 (N): C 176.275 176.275 177.224 -0.949 RESID 88 (N): CA 52.286 52.286 53.044 -0.758 RESID 88 (N): CB 39.082 39.082 40.043 -0.961 RESID 88 (N): H 8.386 8.386 8.852 -0.466 RESID 89 (S): N 115.826 115.826 117.777 -1.951 RESID 89 (S): HA 4.248 4.248 4.282 -0.034 RESID 89 (S): C 175.066 175.066 174.594 0.472 RESID 89 (S): CA 60.012 60.012 60.728 -0.716 RESID 89 (S): CB 63.400 63.400 62.999 0.401 RESID 89 (S): H 8.371 8.371 8.870 -0.499 RESID 90 (E): N 121.062 121.062 118.816 2.246 RESID 90 (E): HA 4.278 4.278 4.350 -0.072 RESID 90 (E): C 176.936 176.936 177.063 -0.127 RESID 90 (E): CA 56.781 56.781 56.126 0.655 RESID 90 (E): CB 30.063 30.063 29.170 0.893 RESID 90 (E): H 8.018 8.018 7.978 0.040 RESID 91 (G): N 108.499 108.499 108.714 -0.215 RESID 91 (G): C 174.115 174.115 173.777 0.338 RESID 91 (G): CA 45.744 45.744 44.965 0.779 RESID 91 (G): H 8.199 8.199 8.197 0.002 RESID 92 (K): N 120.638 120.638 120.123 0.515 RESID 92 (K): HA 4.309 4.309 4.473 -0.164 RESID 92 (K): C 176.453 176.453 174.971 1.482 RESID 92 (K): CA 55.856 55.856 55.672 0.184 RESID 92 (K): CB 33.109 33.109 33.686 -0.577 RESID 92 (K): H 7.956 7.956 7.847 0.109 RESID 93 (R): N 122.999 122.999 123.165 -0.166 RESID 93 (R): HA 4.191 4.191 4.332 -0.141 RESID 93 (R): C 176.325 176.325 174.905 1.420 RESID 93 (R): CA 56.382 56.382 55.376 1.006 RESID 93 (R): CB 30.656 30.656 32.169 -1.513 RESID 93 (R): H 8.403 8.403 8.514 -0.111 RESID 94 (L): N 124.100 124.100 121.240 2.860 RESID 94 (L): HA 4.263 4.263 4.775 -0.512 RESID 94 (L): C 176.993 176.993 175.986 1.007 RESID 94 (L): CA 55.034 55.034 54.611 0.423 RESID 94 (L): CB 42.941 42.941 42.426 0.515 RESID 94 (L): H 8.283 8.283 8.467 -0.184 RESID 95 (N): N 119.593 119.593 117.104 2.489 RESID 95 (N): HA 4.747 4.747 4.958 -0.211 RESID 95 (N): C 175.598 175.598 173.808 1.790 RESID 95 (N): CA 52.680 52.680 52.277 0.403 RESID 95 (N): CB 38.723 38.723 41.037 -2.314 RESID 95 (N): H 8.460 8.460 8.022 0.438 RESID 96 (T): N 114.100 114.100 115.556 -1.456 RESID 96 (T): HA 4.226 4.226 4.324 -0.098 RESID 96 (T): C 175.186 175.186 176.030 -0.844 RESID 96 (T): CA 62.203 62.203 64.149 -1.946 RESID 96 (T): CB 69.880 69.880 69.972 -0.092 RESID 96 (T): H 8.031 8.031 8.368 -0.337 RESID 97 (R): N 122.587 122.587 121.668 0.919 RESID 97 (R): HA 4.113 4.113 4.109 0.004 RESID 97 (R): C 177.938 177.938 178.285 -0.347 RESID 97 (R): CA 58.412 58.412 60.787 -2.375 RESID 97 (R): CB 30.297 30.297 29.852 0.445 RESID 97 (R): H 8.502 8.502 8.611 -0.109 RESID 98 (E): N 121.548 121.548 118.338 3.210 RESID 98 (E): HA 4.017 4.017 4.107 -0.090 RESID 98 (E): C 177.113 177.113 179.154 -2.041 RESID 98 (E): CA 58.680 58.680 59.323 -0.643 RESID 98 (E): CB 29.666 29.666 28.916 0.750 RESID 98 (E): H 8.517 8.517 8.907 -0.390 RESID 99 (F): N 121.388 121.388 120.680 0.708 RESID 99 (F): HA 4.322 4.322 4.251 0.071 RESID 99 (F): C 177.070 177.070 177.025 0.045 RESID 99 (F): CA 60.075 60.075 60.736 -0.661 RESID 99 (F): CB 39.486 39.486 38.892 0.594 RESID 99 (F): H 8.176 8.176 8.307 -0.131 RESID 100 (R): N 120.211 120.211 118.798 1.413 RESID 100 (R): C 178.159 178.159 179.012 -0.853 RESID 100 (R): CA 58.533 58.533 58.824 -0.291 RESID 100 (R): CB 30.588 30.588 29.065 1.523 RESID 100 (R): H 8.377 8.377 8.543 -0.166 RESID 101 (T): N 115.416 115.416 116.291 -0.875 RESID 101 (T): HA 4.022 4.022 3.964 0.058 RESID 101 (T): C 175.301 175.301 176.387 -1.086 RESID 101 (T): CA 65.141 65.141 66.847 -1.706 RESID 101 (T): CB 69.305 69.305 68.682 0.623 RESID 101 (T): H 7.992 7.992 8.106 -0.114 RESID 102 (R): N 122.212 122.212 120.367 1.845 RESID 102 (R): HA 4.307 4.307 3.973 0.334 RESID 102 (R): C 177.644 177.644 178.470 -0.826 RESID 102 (R): CA 60.611 60.611 58.270 2.341 RESID 102 (R): CB 29.808 29.808 29.383 0.425 RESID 102 (R): H 8.369 8.369 8.758 -0.389 RESID 103 (K): N 117.591 117.591 119.754 -2.163 RESID 103 (K): HA 3.960 3.960 3.897 0.063 RESID 103 (K): C 178.913 178.913 178.536 0.377 RESID 103 (K): CA 59.050 59.050 58.728 0.322 RESID 103 (K): CB 32.141 32.141 31.325 0.816 RESID 103 (K): H 7.941 7.941 8.142 -0.201 RESID 104 (K): N 119.769 119.769 119.800 -0.031 RESID 104 (K): HA 4.146 4.146 4.050 0.096 RESID 104 (K): C 179.377 179.377 178.832 0.545 RESID 104 (K): CA 58.979 58.979 58.685 0.294 RESID 104 (K): CB 32.191 32.191 31.870 0.321 RESID 104 (K): H 7.615 7.615 7.449 0.166 RESID 105 (L): N 120.500 120.500 119.364 1.136 RESID 105 (L): HA 4.117 4.117 3.914 0.203 RESID 105 (L): C 179.481 179.481 178.958 0.523 RESID 105 (L): CA 58.261 58.261 58.168 0.093 RESID 105 (L): CB 42.004 42.004 41.637 0.367 RESID 105 (L): H 8.057 8.057 8.320 -0.263 RESID 106 (E): N 118.803 118.803 119.020 -0.217 RESID 106 (E): HA 3.989 3.989 3.962 0.027 RESID 106 (E): C 180.577 180.577 179.367 1.210 RESID 106 (E): CA 59.810 59.810 59.747 0.063 RESID 106 (E): CB 30.009 30.009 29.287 0.722 RESID 106 (E): H 8.652 8.652 8.416 0.236 RESID 107 (E): N 122.396 122.396 118.974 3.422 RESID 107 (E): HA 4.106 4.106 4.313 -0.207 RESID 107 (E): C 178.457 178.457 179.254 -0.797 RESID 107 (E): CA 59.826 59.826 58.984 0.842 RESID 107 (E): CB 29.562 29.562 29.237 0.325 RESID 107 (E): H 8.281 8.281 8.178 0.103 RESID 108 (E): N 120.976 120.976 119.631 1.345 RESID 108 (E): HA 4.092 4.092 4.012 0.080 RESID 108 (E): C 179.343 179.343 179.051 0.292 RESID 108 (E): CA 59.696 59.696 59.246 0.450 RESID 108 (E): CB 29.570 29.570 29.205 0.365 RESID 108 (E): H 8.321 8.321 8.171 0.150 RESID 109 (R): N 118.559 118.559 119.882 -1.323 RESID 109 (R): HA 3.792 3.792 3.906 -0.114 RESID 109 (R): C 177.178 177.178 178.078 -0.900 RESID 109 (R): CA 60.483 60.483 59.803 0.680 RESID 109 (R): CB 30.149 30.149 30.216 -0.067 RESID 109 (R): H 8.594 8.594 8.193 0.401 RESID 110 (H): N 119.632 119.632 118.837 0.795 RESID 110 (H): HA 4.341 4.341 4.075 0.266 RESID 110 (H): C 177.578 177.578 177.567 0.011 RESID 110 (H): CA 60.617 60.617 59.077 1.540 RESID 110 (H): CB 30.509 30.509 30.018 0.491 RESID 110 (H): H 8.465 8.465 8.469 -0.004 RESID 111 (N): N 119.587 119.587 118.539 1.048 RESID 111 (N): HA 4.278 4.278 4.315 -0.037 RESID 111 (N): C 178.630 178.630 177.745 0.885 RESID 111 (N): CA 56.281 56.281 55.964 0.317 RESID 111 (N): CB 37.695 37.695 38.120 -0.425 RESID 111 (N): H 8.323 8.323 8.477 -0.154 RESID 112 (L): N 122.320 122.320 120.411 1.909 RESID 112 (L): HA 4.116 4.116 4.016 0.100 RESID 112 (L): C 178.539 178.539 178.884 -0.345 RESID 112 (L): CA 57.979 57.979 57.720 0.259 RESID 112 (L): CB 42.594 42.594 41.738 0.856 RESID 112 (L): H 7.966 7.966 7.707 0.259 RESID 113 (I): N 121.495 121.495 120.469 1.026 RESID 113 (I): HA 3.236 3.236 3.749 -0.513 RESID 113 (I): C 176.959 176.959 178.308 -1.349 RESID 113 (I): CA 66.054 66.054 64.500 1.554 RESID 113 (I): CB 37.603 37.603 36.120 1.483 RESID 113 (I): H 8.472 8.472 8.654 -0.182 RESID 114 (T): N 115.066 115.066 116.416 -1.350 RESID 114 (T): HA 3.718 3.718 3.984 -0.266 RESID 114 (T): C 176.559 176.559 176.622 -0.063 RESID 114 (T): CA 66.700 66.700 67.468 -0.768 RESID 114 (T): CB 68.759 68.759 68.565 0.194 RESID 114 (T): H 8.075 8.075 8.243 -0.168 RESID 115 (E): N 123.259 123.259 121.986 1.273 RESID 115 (E): HA 3.932 3.932 4.065 -0.133 RESID 115 (E): C 178.191 178.191 178.628 -0.437 RESID 115 (E): CA 59.340 59.340 59.065 0.275 RESID 115 (E): CB 29.399 29.399 29.299 0.100 RESID 115 (E): H 7.368 7.368 7.722 -0.354 RESID 116 (M): N 119.844 119.844 119.836 0.008 RESID 116 (M): HA 4.014 4.014 3.986 0.028 RESID 116 (M): C 177.888 177.888 178.219 -0.331 RESID 116 (M): CA 57.183 57.183 57.151 0.032 RESID 116 (M): CB 32.126 32.126 31.757 0.369 RESID 116 (M): H 8.373 8.373 8.283 0.090 RESID 117 (V): N 117.572 117.572 119.352 -1.780 RESID 117 (V): HA 3.896 3.896 4.099 -0.203 RESID 117 (V): C 177.567 177.567 177.903 -0.336 RESID 117 (V): CA 64.870 64.870 66.221 -1.351 RESID 117 (V): CB 32.002 32.002 31.562 0.440 RESID 117 (V): H 8.279 8.279 8.708 -0.429 RESID 118 (A): N 120.560 120.560 121.684 -1.124 RESID 118 (A): HA 4.136 4.136 4.149 -0.013 RESID 118 (A): C 179.595 179.595 179.251 0.344 RESID 118 (A): CA 54.103 54.103 54.812 -0.709 RESID 118 (A): CB 18.250 18.250 18.689 -0.439 RESID 118 (A): H 7.074 7.074 7.519 -0.445 RESID 119 (L): N 117.987 117.987 117.286 0.701 RESID 119 (L): HA 4.140 4.140 4.144 -0.004 RESID 119 (L): C 177.863 177.863 177.135 0.728 RESID 119 (L): CA 56.672 56.672 56.745 -0.072 RESID 119 (L): CB 43.234 43.234 42.791 0.443 RESID 119 (L): H 7.525 7.525 7.766 -0.241 RESID 120 (N): N 115.338 115.338 115.977 -0.639 RESID 120 (N): HA 5.018 5.018 5.148 -0.130 RESID 120 (N): C 172.510 172.510 173.980 -1.470 RESID 120 (N): CA 50.101 50.101 50.114 -0.012 RESID 120 (N): CB 39.305 39.305 40.693 -1.388 RESID 120 (N): H 8.467 8.467 8.142 0.325 RESID 121 (P): HA 4.656 4.656 4.495 0.161 RESID 121 (P): C 177.020 177.020 176.726 0.294 RESID 121 (P): CA 64.298 64.298 64.382 -0.084 RESID 121 (P): CB 32.299 32.299 32.220 0.079 RESID 122 (D): N 115.744 115.744 117.960 -2.216 RESID 122 (D): HA 4.669 4.669 4.694 -0.025 RESID 122 (D): C 176.004 176.004 175.812 0.192 RESID 122 (D): CA 54.366 54.366 53.249 1.117 RESID 122 (D): CB 41.324 41.324 41.640 -0.316 RESID 122 (D): H 7.600 7.600 8.105 -0.505 RESID 123 (F): N 122.722 122.722 122.347 0.375 RESID 123 (F): HA 4.135 4.135 4.408 -0.273 RESID 123 (F): C 173.954 173.954 174.206 -0.252 RESID 123 (F): CA 58.993 58.993 58.452 0.541 RESID 123 (F): CB 39.596 39.596 39.884 -0.288 RESID 123 (F): H 7.940 7.940 7.556 0.384 RESID 124 (K): N 129.400 129.400 128.251 1.149 RESID 124 (K): HA 4.559 4.559 4.398 0.161 RESID 124 (K): C 172.622 172.622 173.843 -1.221 RESID 124 (K): CA 51.815 51.815 52.141 -0.326 RESID 124 (K): CB 32.581 32.581 31.833 0.748 RESID 124 (K): H 7.602 7.602 8.134 -0.532 RESID 125 (P): HA 4.089 4.089 4.091 -0.002 RESID 125 (P): CA 60.996 60.996 61.469 -0.473 RESID 125 (P): CB 31.067 31.067 30.557 0.510 RESID 126 (P): HA 4.374 4.374 4.428 -0.054 RESID 126 (P): C 177.630 177.630 177.797 -0.167 RESID 126 (P): CA 62.813 62.813 62.761 0.052 RESID 126 (P): CB 32.321 32.321 32.170 0.151 RESID 127 (A): N 123.830 123.830 123.204 0.626 RESID 127 (A): HA 4.058 4.058 4.063 -0.005 RESID 127 (A): C 177.641 177.641 177.944 -0.303 RESID 127 (A): CA 54.602 54.602 54.337 0.266 RESID 127 (A): CB 18.849 18.849 18.701 0.148 RESID 127 (A): H 8.630 8.630 8.562 0.068 RESID 128 (D): N 112.924 112.924 113.638 -0.714 RESID 128 (D): HA 4.451 4.451 4.510 -0.059 RESID 128 (D): C 175.724 175.724 176.147 -0.423 RESID 128 (D): CA 53.604 53.604 54.449 -0.845 RESID 128 (D): CB 40.418 40.418 40.599 -0.181 RESID 128 (D): H 8.335 8.335 8.236 0.099 RESID 129 (Y): N 121.114 121.114 122.973 -1.859 RESID 129 (Y): HA 4.362 4.362 4.324 0.038 RESID 129 (Y): C 174.190 174.190 174.195 -0.005 RESID 129 (Y): CA 58.412 58.412 59.038 -0.627 RESID 129 (Y): CB 39.059 39.059 38.840 0.218 RESID 129 (Y): H 7.600 7.600 7.685 -0.085 RESID 130 (K): N 129.875 129.875 128.446 1.429 RESID 130 (K): HA 4.318 4.318 4.311 0.007 RESID 130 (K): C 172.314 172.314 173.369 -1.055 RESID 130 (K): CA 52.570 52.570 51.898 0.672 RESID 130 (K): CB 33.663 33.663 33.194 0.469 RESID 130 (K): H 7.695 7.695 8.137 -0.442 RESID 131 (P): HA 4.277 4.277 4.084 0.193 RESID 131 (P): CA 61.058 61.058 61.494 -0.436 RESID 131 (P): CB 30.852 30.852 30.962 -0.110 RESID 132 (P): HA 4.244 4.244 4.208 0.036 RESID 132 (P): C 176.459 176.459 176.697 -0.238 RESID 132 (P): CA 62.874 62.874 63.326 -0.452 RESID 132 (P): CB 32.047 32.047 32.030 0.017 RESID 133 (A): N 124.170 124.170 124.666 -0.496 RESID 133 (A): HA 4.250 4.250 4.235 0.015 RESID 133 (A): C 177.870 177.870 177.565 0.305 RESID 133 (A): CA 52.508 52.508 52.364 0.144 RESID 133 (A): CB 19.303 19.303 18.741 0.562 RESID 133 (A): H 8.311 8.311 8.183 0.128 RESID 134 (T): N 113.807 113.807 117.028 -3.221 RESID 134 (T): HA 4.228 4.228 4.358 -0.130 RESID 134 (T): C 174.282 174.282 174.464 -0.182 RESID 134 (T): CA 62.127 62.127 61.791 0.336 RESID 134 (T): CB 69.870 69.870 69.653 0.217 RESID 134 (T): H 8.019 8.019 8.276 -0.257 RESID 135 (R): N 124.165 124.165 125.074 -0.909 RESID 135 (R): HA 4.349 4.349 4.646 -0.297 RESID 135 (R): C 176.217 176.217 177.679 -1.462 RESID 135 (R): CA 55.993 55.993 54.341 1.652 RESID 135 (R): CB 30.992 30.992 30.057 0.935 RESID 135 (R): H 8.300 8.300 8.561 -0.261 RESID 136 (V): N 122.157 122.157 122.197 -0.040 RESID 136 (V): HA 4.070 4.070 3.949 0.121 RESID 136 (V): C 176.180 176.180 176.455 -0.275 RESID 136 (V): CA 61.937 61.937 64.391 -2.454 RESID 136 (V): CB 32.747 32.747 31.683 1.064 RESID 136 (V): H 8.233 8.233 8.380 -0.147 RESID 137 (S): N 118.837 118.837 110.704 8.133 RESID 137 (S): HA 4.416 4.416 4.371 0.045 RESID 137 (S): C 174.258 174.258 174.792 -0.534 RESID 137 (S): CA 58.341 58.341 58.047 0.294 RESID 137 (S): CB 63.900 63.900 62.127 1.773 RESID 137 (S): H 8.264 8.264 7.928 0.336 RESID 138 (D): N 122.871 122.871 123.430 -0.559 RESID 138 (D): HA 4.537 4.537 4.415 0.122 RESID 138 (D): C 176.053 176.053 176.698 -0.645 RESID 138 (D): CA 54.489 54.489 56.497 -2.008 RESID 138 (D): CB 41.148 41.148 41.360 -0.212 RESID 138 (D): H 8.249 8.249 7.745 0.504 RESID 139 (K): N 120.944 120.944 120.776 0.168 RESID 139 (K): HA 4.260 4.260 4.546 -0.286 RESID 139 (K): C 176.343 176.343 175.781 0.562 RESID 139 (K): CA 56.261 56.261 55.254 1.007 RESID 139 (K): CB 33.077 33.077 33.070 0.007 RESID 139 (K): H 8.084 8.084 7.951 0.133 RESID 140 (V): N 121.670 121.670 120.697 0.973 RESID 140 (V): HA 4.012 4.012 4.241 -0.229 RESID 140 (V): C 175.842 175.842 176.197 -0.355 RESID 140 (V): CA 62.442 62.442 61.563 0.879 RESID 140 (V): CB 32.867 32.867 32.763 0.104 RESID 140 (V): H 8.025 8.025 8.294 -0.269 RESID 141 (M): N 124.839 124.839 122.320 2.519 RESID 141 (M): HA 4.453 4.453 4.545 -0.092 RESID 141 (M): C 175.562 175.562 175.913 -0.351 RESID 141 (M): CA 55.349 55.349 54.770 0.579 RESID 141 (M): CB 32.993 32.993 32.032 0.961 RESID 141 (M): H 8.364 8.364 8.313 0.051 RESID 142 (I): N 124.515 124.515 128.318 -3.803 RESID 142 (I): HA 4.428 4.428 4.241 0.187 RESID 142 (I): C 174.331 174.331 174.764 -0.433 RESID 142 (I): CA 58.404 58.404 59.279 -0.875 RESID 142 (I): CB 38.755 38.755 37.957 0.798 RESID 142 (I): H 8.093 8.093 8.329 -0.236 RESID 143 (P): HA 4.350 4.350 4.485 -0.135 RESID 143 (P): C 176.623 176.623 176.161 0.462 RESID 143 (P): CA 63.415 63.415 62.562 0.853 RESID 143 (P): CB 32.233 32.233 32.195 0.038 RESID 144 (Q): N 121.557 121.557 121.495 0.062 RESID 144 (Q): HA 4.306 4.306 4.449 -0.143 RESID 144 (Q): C 174.751 174.751 175.916 -1.165 RESID 144 (Q): CA 55.671 55.671 55.574 0.097 RESID 144 (Q): CB 30.118 30.118 29.198 0.920 RESID 144 (Q): H 8.392 8.392 8.438 -0.046 N HA C CA CB H RESID 27 (M): 3.787 -0.157 -0.061 -0.054 -0.218 0.404 RESID 28 (E): 1.738 0.026 -0.933 -0.150 0.239 0.538 RESID 29 (Q): 5.483 0.230 1.160 -0.233 0.683 0.125 RESID 30 (K): 1.472 -0.080 0.395 0.899 -0.129 -0.003 RESID 31 (T): -2.509 0.079 -0.331 -0.830 0.443 -0.186 RESID 32 (V): -1.005 0.017 0.364 0.031 0.379 -0.084 RESID 33 (I): -3.008 -0.075 -0.346 1.374 1.213 -0.050 RESID 34 (P): ----- -0.148 -0.110 0.074 0.268 ----- RESID 35 (G): -2.103 ----- -0.444 0.375 ----- -0.288 RESID 36 (M): -1.400 -0.099 0.329 0.968 -0.166 0.342 RESID 37 (P): ----- -0.209 0.215 1.038 -0.602 ----- RESID 38 (T): -2.321 -0.353 -0.425 0.187 0.548 -0.127 RESID 39 (V): -1.401 -0.491 0.385 0.239 0.397 -0.326 RESID 40 (I): 0.053 -0.306 -1.019 -1.127 -0.124 -0.099 RESID 41 (P): ----- -0.272 ----- 0.435 0.001 ----- RESID 42 (P): ----- -0.212 -0.416 0.003 0.261 ----- RESID 43 (G): -0.968 ----- 0.531 0.938 ----- -0.277 RESID 44 (L): -1.229 0.042 1.977 0.184 -0.326 0.331 RESID 45 (T): 0.041 -0.090 -0.244 0.866 0.247 0.356 RESID 46 (R): -1.788 -0.303 1.149 0.289 0.575 -0.095 RESID 47 (E): -0.190 -0.094 -0.079 0.467 0.777 0.076 RESID 48 (Q): -0.447 0.032 1.042 -0.572 1.325 0.022 RESID 49 (E): 1.689 -0.101 -1.246 0.021 0.248 0.012 RESID 50 (R): 0.453 -0.026 -1.056 0.424 -0.127 -0.196 RESID 51 (A): -3.827 -0.073 -0.329 0.223 -0.016 -0.405 RESID 52 (Y): -1.023 -0.160 -0.211 0.990 0.205 0.030 RESID 53 (I): -0.037 0.495 0.738 -1.184 0.533 -0.443 RESID 54 (V): 2.173 -0.008 0.541 0.058 -0.011 0.160 RESID 55 (Q): -0.058 -0.200 0.126 0.943 -0.300 0.595 RESID 56 (L): 0.699 0.041 1.174 0.699 0.373 -0.041 RESID 57 (Q): 2.110 0.204 0.561 0.445 0.683 0.589 RESID 58 (I): 0.296 -0.114 1.686 1.095 0.497 0.221 RESID 59 (E): 3.826 0.112 0.360 0.498 0.630 0.211 RESID 60 (D): 0.313 0.050 -0.326 0.887 1.356 0.363 RESID 61 (L): -1.256 0.053 -0.162 -0.014 0.702 0.094 RESID 62 (T): 1.277 -0.232 -0.531 0.760 0.475 -0.110 RESID 63 (R): 0.367 0.009 1.691 0.295 -0.316 -0.452 RESID 64 (K): 0.530 -0.372 -0.455 1.146 0.755 0.395 RESID 65 (L): 2.203 -0.188 -0.100 -0.441 1.097 -0.074 RESID 66 (R): -1.179 0.071 -1.223 -1.492 0.198 -0.534 RESID 67 (T): 1.779 -0.051 -0.303 -0.133 0.630 -0.051 RESID 68 (G): -0.531 ----- 0.605 0.866 ----- -0.238 RESID 69 (D): 0.861 -0.186 -0.348 0.867 -0.757 0.359 RESID 70 (L): -6.130 -0.274 -0.664 -0.211 -0.652 -0.614 RESID 71 (G): 1.429 ----- -0.250 -0.476 ----- -0.200 RESID 72 (I): 0.366 -0.085 0.150 1.593 1.404 0.115 RESID 73 (P): ----- -0.013 ----- -0.345 -0.025 ----- RESID 74 (P): ----- -0.162 0.900 0.282 -0.651 ----- RESID 75 (N): -1.139 0.032 -1.239 1.307 -0.231 -0.098 RESID 76 (P): ----- 0.139 -0.721 -0.625 0.502 ----- RESID 77 (E): 2.335 0.100 -0.149 -1.270 1.408 -0.141 RESID 78 (D): 1.263 0.057 -0.611 -0.271 0.247 -0.076 RESID 79 (R): -0.189 -0.192 0.382 1.676 2.695 0.581 RESID 80 (S): -0.637 -0.088 -0.564 1.098 0.248 0.290 RESID 81 (P): ----- 0.055 0.947 -0.076 0.052 ----- RESID 82 (S): -1.445 0.233 -0.017 -1.319 -0.050 -0.092 RESID 83 (P): ----- -0.306 0.254 0.716 -0.317 ----- RESID 84 (E): 0.301 -0.130 -0.004 1.426 0.894 -0.268 RESID 85 (P): ----- -0.061 0.361 0.557 0.191 ----- RESID 86 (I): -1.580 -0.049 -0.865 0.229 0.135 -0.231 RESID 87 (Y): -1.071 0.211 -0.507 -0.974 0.841 -0.111 RESID 88 (N): -1.078 0.035 -0.949 -0.758 -0.961 -0.466 RESID 89 (S): -1.951 -0.034 0.472 -0.716 0.401 -0.499 RESID 90 (E): 2.246 -0.072 -0.127 0.655 0.893 0.040 RESID 91 (G): -0.215 ----- 0.338 0.779 ----- 0.002 RESID 92 (K): 0.515 -0.164 1.482 0.184 -0.577 0.109 RESID 93 (R): -0.166 -0.141 1.420 1.006 -1.513 -0.111 RESID 94 (L): 2.860 -0.512 1.007 0.423 0.515 -0.184 RESID 95 (N): 2.489 -0.211 1.790 0.403 -2.314 0.438 RESID 96 (T): -1.456 -0.098 -0.844 -1.946 -0.092 -0.337 RESID 97 (R): 0.919 0.004 -0.347 -2.375 0.445 -0.109 RESID 98 (E): 3.210 -0.090 -2.041 -0.643 0.750 -0.390 RESID 99 (F): 0.708 0.071 0.045 -0.661 0.594 -0.131 RESID 100 (R): 1.413 ----- -0.853 -0.291 1.523 -0.166 RESID 101 (T): -0.875 0.058 -1.086 -1.706 0.623 -0.114 RESID 102 (R): 1.845 0.334 -0.826 2.341 0.425 -0.389 RESID 103 (K): -2.163 0.063 0.377 0.322 0.816 -0.201 RESID 104 (K): -0.031 0.096 0.545 0.294 0.321 0.166 RESID 105 (L): 1.136 0.203 0.523 0.093 0.367 -0.263 RESID 106 (E): -0.217 0.027 1.210 0.063 0.722 0.236 RESID 107 (E): 3.422 -0.207 -0.797 0.842 0.325 0.103 RESID 108 (E): 1.345 0.080 0.292 0.450 0.365 0.150 RESID 109 (R): -1.323 -0.114 -0.900 0.680 -0.067 0.401 RESID 110 (H): 0.795 0.266 0.011 1.540 0.491 -0.004 RESID 111 (N): 1.048 -0.037 0.885 0.317 -0.425 -0.154 RESID 112 (L): 1.909 0.100 -0.345 0.259 0.856 0.259 RESID 113 (I): 1.026 -0.513 -1.349 1.554 1.483 -0.182 RESID 114 (T): -1.350 -0.266 -0.063 -0.768 0.194 -0.168 RESID 115 (E): 1.273 -0.133 -0.437 0.275 0.100 -0.354 RESID 116 (M): 0.008 0.028 -0.331 0.032 0.369 0.090 RESID 117 (V): -1.780 -0.203 -0.336 -1.351 0.440 -0.429 RESID 118 (A): -1.124 -0.013 0.344 -0.709 -0.439 -0.445 RESID 119 (L): 0.701 -0.004 0.728 -0.072 0.443 -0.241 RESID 120 (N): -0.639 -0.130 -1.470 -0.012 -1.388 0.325 RESID 121 (P): ----- 0.161 0.294 -0.084 0.079 ----- RESID 122 (D): -2.216 -0.025 0.192 1.117 -0.316 -0.505 RESID 123 (F): 0.375 -0.273 -0.252 0.541 -0.288 0.384 RESID 124 (K): 1.149 0.161 -1.221 -0.326 0.748 -0.532 RESID 125 (P): ----- -0.002 ----- -0.473 0.510 ----- RESID 126 (P): ----- -0.054 -0.167 0.052 0.151 ----- RESID 127 (A): 0.626 -0.005 -0.303 0.266 0.148 0.068 RESID 128 (D): -0.714 -0.059 -0.423 -0.845 -0.181 0.099 RESID 129 (Y): -1.859 0.038 -0.005 -0.627 0.218 -0.085 RESID 130 (K): 1.429 0.007 -1.055 0.672 0.469 -0.442 RESID 131 (P): ----- 0.193 ----- -0.436 -0.110 ----- RESID 132 (P): ----- 0.036 -0.238 -0.452 0.017 ----- RESID 133 (A): -0.496 0.015 0.305 0.144 0.562 0.128 RESID 134 (T): -3.221 -0.130 -0.182 0.336 0.217 -0.257 RESID 135 (R): -0.909 -0.297 -1.462 1.652 0.935 -0.261 RESID 136 (V): -0.040 0.121 -0.275 -2.454 1.064 -0.147 RESID 137 (S): 8.133 0.045 -0.534 0.294 1.773 0.336 RESID 138 (D): -0.559 0.122 -0.645 -2.008 -0.212 0.504 RESID 139 (K): 0.168 -0.286 0.562 1.007 0.007 0.133 RESID 140 (V): 0.973 -0.229 -0.355 0.879 0.104 -0.269 RESID 141 (M): 2.519 -0.092 -0.351 0.579 0.961 0.051 RESID 142 (I): -3.803 0.187 -0.433 -0.875 0.798 -0.236 RESID 143 (P): ----- -0.135 0.462 0.853 0.038 ----- RESID 144 (Q): 0.062 -0.143 -1.165 0.097 0.920 -0.046 DATA CS_STAT_INFO N RMS: 1.949 ppm Count: 103 Average Difference: -0.145 +/- 1.953 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 123 Average Difference: 0.025 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 115 Average Difference: 0.066 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 119 Average Difference: -0.121 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 114 Average Difference: -0.315 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.287 ppm Count: 103 Average Difference: 0.035 +/- 0.286 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 121.484 2.601 RESID 26 (A): HA 4.292 4.292 4.776 -0.484 RESID 26 (A): C 177.101 177.101 176.939 0.162 RESID 26 (A): CA 52.921 52.921 51.552 1.369 RESID 26 (A): CB 19.426 19.426 20.861 -1.435 RESID 26 (A): H 8.498 8.498 8.181 0.317 RESID 27 (M): N 119.630 119.630 118.057 1.573 RESID 27 (M): HA 4.391 4.391 4.152 0.239 RESID 27 (M): C 176.296 176.296 175.335 0.961 RESID 27 (M): CA 55.834 55.834 55.665 0.169 RESID 27 (M): CB 32.663 32.663 32.464 0.199 RESID 27 (M): H 8.441 8.441 8.535 -0.094 RESID 28 (E): N 122.376 122.376 117.963 4.413 RESID 28 (E): HA 4.214 4.214 4.107 0.107 RESID 28 (E): C 176.310 176.310 177.655 -1.345 RESID 28 (E): CA 56.819 56.819 58.043 -1.224 RESID 28 (E): CB 30.252 30.252 29.809 0.443 RESID 28 (E): H 8.336 8.336 8.561 -0.225 RESID 29 (Q): N 122.010 122.010 120.207 1.803 RESID 29 (Q): HA 4.291 4.291 4.364 -0.073 RESID 29 (Q): C 175.765 175.765 174.823 0.942 RESID 29 (Q): CA 55.839 55.839 54.738 1.101 RESID 29 (Q): CB 29.559 29.559 28.329 1.230 RESID 29 (Q): H 8.347 8.347 7.971 0.376 RESID 30 (K): N 123.090 123.090 126.926 -3.836 RESID 30 (K): HA 4.336 4.336 4.230 0.106 RESID 30 (K): C 176.474 176.474 176.486 -0.012 RESID 30 (K): CA 56.391 56.391 56.334 0.057 RESID 30 (K): CB 32.993 32.993 32.650 0.343 RESID 30 (K): H 8.327 8.327 8.051 0.276 RESID 31 (T): N 116.800 116.800 118.997 -2.197 RESID 31 (T): HA 4.273 4.273 4.233 0.040 RESID 31 (T): C 174.071 174.071 173.514 0.557 RESID 31 (T): CA 62.103 62.103 62.393 -0.290 RESID 31 (T): CB 69.899 69.899 68.613 1.286 RESID 31 (T): H 8.160 8.160 8.491 -0.331 RESID 32 (V): N 124.108 124.108 125.335 -1.227 RESID 32 (V): HA 4.066 4.066 4.405 -0.339 RESID 32 (V): C 175.573 175.573 174.361 1.212 RESID 32 (V): CA 62.344 62.344 60.163 2.181 RESID 32 (V): CB 32.912 32.912 35.229 -2.317 RESID 32 (V): H 8.192 8.192 8.178 0.014 RESID 33 (I): N 127.371 127.371 128.642 -1.271 RESID 33 (I): HA 4.424 4.424 4.480 -0.056 RESID 33 (I): C 174.335 174.335 174.599 -0.264 RESID 33 (I): CA 58.394 58.394 58.012 0.382 RESID 33 (I): CB 38.799 38.799 37.851 0.948 RESID 33 (I): H 8.275 8.275 8.421 -0.146 RESID 34 (P): HA 4.303 4.303 4.511 -0.208 RESID 34 (P): C 177.261 177.261 177.853 -0.592 RESID 34 (P): CA 63.672 63.672 63.214 0.458 RESID 34 (P): CB 32.177 32.177 32.086 0.091 RESID 35 (G): N 109.540 109.540 109.741 -0.201 RESID 35 (G): C 173.906 173.906 174.489 -0.583 RESID 35 (G): CA 45.270 45.270 44.833 0.437 RESID 35 (G): H 8.376 8.376 8.545 -0.169 RESID 36 (M): N 120.834 120.834 122.334 -1.500 RESID 36 (M): HA 4.780 4.780 4.767 0.013 RESID 36 (M): C 174.235 174.235 174.856 -0.621 RESID 36 (M): CA 53.258 53.258 51.910 1.348 RESID 36 (M): CB 32.734 32.734 31.746 0.988 RESID 36 (M): H 7.986 7.986 7.732 0.254 RESID 37 (P): HA 4.462 4.462 4.585 -0.123 RESID 37 (P): C 176.736 176.736 176.278 0.458 RESID 37 (P): CA 63.258 63.258 62.766 0.492 RESID 37 (P): CB 32.200 32.200 32.026 0.174 RESID 38 (T): N 115.642 115.642 117.934 -2.292 RESID 38 (T): HA 4.226 4.226 4.573 -0.347 RESID 38 (T): C 174.164 174.164 173.893 0.271 RESID 38 (T): CA 62.462 62.462 62.055 0.407 RESID 38 (T): CB 69.874 69.874 70.201 -0.327 RESID 38 (T): H 8.189 8.189 8.297 -0.108 RESID 39 (V): N 123.700 123.700 127.563 -3.863 RESID 39 (V): HA 4.079 4.079 4.416 -0.337 RESID 39 (V): C 175.177 175.177 174.333 0.844 RESID 39 (V): CA 61.991 61.991 61.190 0.801 RESID 39 (V): CB 32.898 32.898 33.124 -0.226 RESID 39 (V): H 8.036 8.036 8.689 -0.653 RESID 40 (I): N 127.780 127.780 129.956 -2.176 RESID 40 (I): HA 4.177 4.177 4.256 -0.079 RESID 40 (I): C 173.894 173.894 174.472 -0.578 RESID 40 (I): CA 57.911 57.911 59.026 -1.115 RESID 40 (I): CB 38.633 38.633 37.619 1.014 RESID 40 (I): H 8.236 8.236 8.360 -0.124 RESID 41 (P): HA 4.491 4.491 4.535 -0.044 RESID 41 (P): CA 61.624 61.624 61.354 0.270 RESID 41 (P): CB 31.102 31.102 31.072 0.030 RESID 42 (P): HA 4.255 4.255 4.345 -0.090 RESID 42 (P): C 177.721 177.721 178.306 -0.585 RESID 42 (P): CA 62.800 62.800 63.242 -0.442 RESID 42 (P): CB 32.355 32.355 31.831 0.524 RESID 43 (G): N 107.305 107.305 109.238 -1.933 RESID 43 (G): C 174.642 174.642 174.045 0.597 RESID 43 (G): CA 45.718 45.718 44.756 0.962 RESID 43 (G): H 8.321 8.321 8.595 -0.274 RESID 44 (L): N 120.897 120.897 121.935 -1.038 RESID 44 (L): HA 4.529 4.529 4.491 0.038 RESID 44 (L): C 178.580 178.580 176.588 1.992 RESID 44 (L): CA 54.550 54.550 54.334 0.215 RESID 44 (L): CB 42.579 42.579 42.893 -0.314 RESID 44 (L): H 8.043 8.043 7.613 0.430 RESID 45 (T): N 113.195 113.195 112.819 0.376 RESID 45 (T): HA 4.386 4.386 4.509 -0.123 RESID 45 (T): C 175.377 175.377 175.600 -0.223 RESID 45 (T): CA 61.188 61.188 60.748 0.440 RESID 45 (T): CB 71.043 71.043 70.990 0.053 RESID 45 (T): H 8.427 8.427 8.114 0.313 RESID 46 (R): N 121.322 121.322 121.566 -0.244 RESID 46 (R): HA 4.037 4.037 4.263 -0.226 RESID 46 (R): C 179.309 179.309 178.328 0.981 RESID 46 (R): CA 59.384 59.384 59.331 0.053 RESID 46 (R): CB 29.816 29.816 29.454 0.362 RESID 46 (R): H 8.832 8.832 8.847 -0.015 RESID 47 (E): N 119.109 119.109 119.655 -0.546 RESID 47 (E): HA 4.009 4.009 4.107 -0.098 RESID 47 (E): C 178.931 178.931 179.013 -0.082 RESID 47 (E): CA 60.276 60.276 59.689 0.587 RESID 47 (E): CB 29.291 29.291 28.594 0.697 RESID 47 (E): H 8.754 8.754 8.187 0.567 RESID 48 (Q): N 119.556 119.556 119.963 -0.407 RESID 48 (Q): HA 4.066 4.066 4.056 0.010 RESID 48 (Q): C 179.286 179.286 178.204 1.082 RESID 48 (Q): CA 58.215 58.215 58.628 -0.413 RESID 48 (Q): CB 29.667 29.667 28.371 1.296 RESID 48 (Q): H 7.711 7.711 7.818 -0.107 RESID 49 (E): N 122.227 122.227 120.894 1.333 RESID 49 (E): HA 3.873 3.873 3.958 -0.085 RESID 49 (E): C 177.879 177.879 179.117 -1.238 RESID 49 (E): CA 59.958 59.958 59.984 -0.026 RESID 49 (E): CB 29.778 29.778 29.513 0.265 RESID 49 (E): H 8.730 8.730 8.754 -0.024 RESID 50 (R): N 119.109 119.109 118.651 0.458 RESID 50 (R): HA 4.069 4.069 4.081 -0.012 RESID 50 (R): C 177.567 177.567 178.597 -1.030 RESID 50 (R): CA 58.226 58.226 58.038 0.188 RESID 50 (R): CB 29.096 29.096 29.267 -0.171 RESID 50 (R): H 7.906 7.906 8.068 -0.162 RESID 51 (A): N 119.411 119.411 123.141 -3.730 RESID 51 (A): HA 3.804 3.804 3.880 -0.076 RESID 51 (A): C 178.740 178.740 179.012 -0.272 RESID 51 (A): CA 55.235 55.235 55.069 0.166 RESID 51 (A): CB 18.259 18.259 18.279 -0.020 RESID 51 (A): H 7.956 7.956 8.270 -0.314 RESID 52 (Y): N 119.160 119.160 120.140 -0.980 RESID 52 (Y): HA 4.058 4.058 4.215 -0.157 RESID 52 (Y): C 177.367 177.367 177.595 -0.228 RESID 52 (Y): CA 61.605 61.605 60.857 0.748 RESID 52 (Y): CB 38.709 38.709 38.510 0.199 RESID 52 (Y): H 7.854 7.854 7.972 -0.118 RESID 53 (I): N 119.173 119.173 119.596 -0.423 RESID 53 (I): HA 3.602 3.602 3.163 0.439 RESID 53 (I): C 178.711 178.711 177.950 0.761 RESID 53 (I): CA 64.188 64.188 65.496 -1.308 RESID 53 (I): CB 38.314 38.314 37.920 0.394 RESID 53 (I): H 7.809 7.809 8.198 -0.389 RESID 54 (V): N 121.549 121.549 119.476 2.073 RESID 54 (V): HA 3.474 3.474 3.405 0.069 RESID 54 (V): C 177.992 177.992 177.511 0.481 RESID 54 (V): CA 66.995 66.995 66.710 0.285 RESID 54 (V): CB 31.231 31.231 31.309 -0.078 RESID 54 (V): H 8.572 8.572 8.470 0.102 RESID 55 (Q): N 119.997 119.997 120.234 -0.237 RESID 55 (Q): HA 3.701 3.701 3.841 -0.140 RESID 55 (Q): C 178.604 178.604 178.359 0.245 RESID 55 (Q): CA 60.195 60.195 59.083 1.112 RESID 55 (Q): CB 28.142 28.142 28.575 -0.433 RESID 55 (Q): H 8.183 8.183 7.863 0.320 RESID 56 (L): N 119.605 119.605 118.644 0.961 RESID 56 (L): HA 3.946 3.946 4.020 -0.074 RESID 56 (L): C 180.439 180.439 179.351 1.088 RESID 56 (L): CA 58.235 58.235 57.564 0.671 RESID 56 (L): CB 41.849 41.849 41.407 0.442 RESID 56 (L): H 7.586 7.586 7.599 -0.013 RESID 57 (Q): N 120.332 120.332 118.475 1.857 RESID 57 (Q): HA 4.109 4.109 3.977 0.132 RESID 57 (Q): C 179.166 179.166 178.733 0.433 RESID 57 (Q): CA 59.390 59.390 58.717 0.673 RESID 57 (Q): CB 29.490 29.490 28.643 0.847 RESID 57 (Q): H 8.046 8.046 7.373 0.673 RESID 58 (I): N 120.945 120.945 121.013 -0.068 RESID 58 (I): HA 3.405 3.405 3.584 -0.179 RESID 58 (I): C 179.368 179.368 178.092 1.276 RESID 58 (I): CA 67.066 67.066 65.808 1.258 RESID 58 (I): CB 38.256 38.256 37.759 0.497 RESID 58 (I): H 8.778 8.778 8.371 0.407 RESID 59 (E): N 122.689 122.689 119.049 3.640 RESID 59 (E): HA 4.047 4.047 3.937 0.110 RESID 59 (E): C 178.901 178.901 178.692 0.209 RESID 59 (E): CA 59.864 59.864 59.499 0.365 RESID 59 (E): CB 29.536 29.536 28.943 0.593 RESID 59 (E): H 8.305 8.305 8.664 -0.359 RESID 60 (D): N 121.505 121.505 121.430 0.075 RESID 60 (D): HA 4.437 4.437 4.375 0.062 RESID 60 (D): C 178.312 178.312 178.623 -0.311 RESID 60 (D): CA 58.115 58.115 57.163 0.952 RESID 60 (D): CB 42.248 42.248 41.081 1.167 RESID 60 (D): H 8.142 8.142 7.734 0.408 RESID 61 (L): N 118.666 118.666 119.991 -1.325 RESID 61 (L): HA 3.925 3.925 3.916 0.009 RESID 61 (L): C 178.866 178.866 179.160 -0.294 RESID 61 (L): CA 58.302 58.302 58.131 0.171 RESID 61 (L): CB 42.610 42.610 42.071 0.539 RESID 61 (L): H 8.425 8.425 8.201 0.224 RESID 62 (T): N 115.786 115.786 114.955 0.831 RESID 62 (T): HA 3.771 3.771 3.945 -0.174 RESID 62 (T): C 175.988 175.988 176.400 -0.412 RESID 62 (T): CA 67.649 67.649 67.032 0.617 RESID 62 (T): CB 68.848 68.848 68.653 0.195 RESID 62 (T): H 8.340 8.340 8.523 -0.183 RESID 63 (R): N 122.111 122.111 121.683 0.428 RESID 63 (R): HA 3.989 3.989 3.984 0.005 RESID 63 (R): C 179.715 179.715 178.025 1.690 RESID 63 (R): CA 60.086 60.086 59.672 0.414 RESID 63 (R): CB 29.811 29.811 30.169 -0.358 RESID 63 (R): H 8.024 8.024 8.401 -0.377 RESID 64 (K): N 120.824 120.824 120.614 0.210 RESID 64 (K): HA 3.854 3.854 4.169 -0.315 RESID 64 (K): C 178.707 178.707 179.058 -0.351 RESID 64 (K): CA 60.555 60.555 59.453 1.102 RESID 64 (K): CB 33.178 33.178 32.365 0.813 RESID 64 (K): H 8.130 8.130 7.789 0.341 RESID 65 (L): N 118.497 118.497 115.969 2.528 RESID 65 (L): HA 3.969 3.969 4.182 -0.213 RESID 65 (L): C 179.023 179.023 179.141 -0.118 RESID 65 (L): CA 57.281 57.281 57.777 -0.496 RESID 65 (L): CB 42.390 42.390 41.269 1.121 RESID 65 (L): H 8.108 8.108 8.151 -0.043 RESID 66 (R): N 119.000 119.000 119.779 -0.779 RESID 66 (R): HA 4.214 4.214 4.240 -0.026 RESID 66 (R): C 178.064 178.064 178.481 -0.417 RESID 66 (R): CA 58.224 58.224 59.064 -0.840 RESID 66 (R): CB 30.623 30.623 30.677 -0.054 RESID 66 (R): H 8.102 8.102 8.349 -0.247 RESID 67 (T): N 109.849 109.849 108.198 1.651 RESID 67 (T): HA 4.313 4.313 4.460 -0.147 RESID 67 (T): C 175.834 175.834 176.045 -0.211 RESID 67 (T): CA 62.681 62.681 62.306 0.375 RESID 67 (T): CB 70.768 70.768 69.979 0.789 RESID 67 (T): H 7.956 7.956 8.084 -0.128 RESID 68 (G): N 110.673 110.673 110.803 -0.130 RESID 68 (G): C 173.968 173.968 173.459 0.509 RESID 68 (G): CA 46.030 46.030 44.830 1.200 RESID 68 (G): H 8.016 8.016 8.206 -0.190 RESID 69 (D): N 121.490 121.490 121.401 0.089 RESID 69 (D): HA 4.655 4.655 4.773 -0.118 RESID 69 (D): C 175.983 175.983 176.522 -0.539 RESID 69 (D): CA 53.855 53.855 53.184 0.672 RESID 69 (D): CB 40.646 40.646 40.651 -0.005 RESID 69 (D): H 8.048 8.048 7.700 0.348 RESID 70 (L): N 120.838 120.838 125.308 -4.470 RESID 70 (L): HA 4.139 4.139 4.409 -0.270 RESID 70 (L): C 177.530 177.530 178.177 -0.647 RESID 70 (L): CA 55.280 55.280 55.279 0.001 RESID 70 (L): CB 42.136 42.136 42.789 -0.653 RESID 70 (L): H 7.988 7.988 7.820 0.168 RESID 71 (G): N 108.059 108.059 106.015 2.044 RESID 71 (G): C 173.936 173.936 174.281 -0.345 RESID 71 (G): CA 45.558 45.558 45.432 0.126 RESID 71 (G): H 8.341 8.341 8.444 -0.103 RESID 72 (I): N 121.037 121.037 120.794 0.243 RESID 72 (I): HA 4.394 4.394 4.392 0.002 RESID 72 (I): C 174.227 174.227 174.766 -0.539 RESID 72 (I): CA 58.539 58.539 57.666 0.873 RESID 72 (I): CB 38.810 38.810 37.147 1.663 RESID 72 (I): H 7.793 7.793 7.861 -0.068 RESID 73 (P): HA 4.622 4.622 4.612 0.010 RESID 73 (P): CA 61.640 61.640 61.615 0.025 RESID 73 (P): CB 31.104 31.104 31.272 -0.168 RESID 74 (P): HA 4.372 4.372 4.457 -0.085 RESID 74 (P): C 176.423 176.423 176.229 0.194 RESID 74 (P): CA 63.041 63.041 62.583 0.458 RESID 74 (P): CB 32.030 32.030 32.300 -0.270 RESID 75 (N): N 119.550 119.550 121.511 -1.961 RESID 75 (N): HA 4.929 4.929 4.985 -0.056 RESID 75 (N): C 174.066 174.066 175.136 -1.070 RESID 75 (N): CA 51.151 51.151 51.354 -0.203 RESID 75 (N): CB 38.924 38.924 38.573 0.351 RESID 75 (N): H 8.422 8.422 8.386 0.036 RESID 76 (P): HA 4.293 4.293 4.360 -0.067 RESID 76 (P): C 177.322 177.322 177.792 -0.470 RESID 76 (P): CA 64.384 64.384 64.738 -0.354 RESID 76 (P): CB 32.236 32.236 32.025 0.211 RESID 77 (E): N 118.523 118.523 116.085 2.438 RESID 77 (E): HA 4.176 4.176 4.199 -0.023 RESID 77 (E): C 176.403 176.403 177.981 -1.578 RESID 77 (E): CA 56.977 56.977 57.996 -1.019 RESID 77 (E): CB 29.860 29.860 28.490 1.370 RESID 77 (E): H 8.426 8.426 8.824 -0.398 RESID 78 (D): N 120.581 120.581 120.300 0.281 RESID 78 (D): HA 4.543 4.543 4.414 0.129 RESID 78 (D): C 176.085 176.085 177.022 -0.937 RESID 78 (D): CA 54.544 54.544 56.416 -1.872 RESID 78 (D): CB 41.239 41.239 41.001 0.238 RESID 78 (D): H 7.941 7.941 7.668 0.273 RESID 79 (R): N 121.043 121.043 118.112 2.931 RESID 79 (R): HA 4.325 4.325 4.271 0.054 RESID 79 (R): C 176.123 176.123 176.911 -0.788 RESID 79 (R): CA 55.927 55.927 56.416 -0.490 RESID 79 (R): CB 30.650 30.650 29.663 0.987 RESID 79 (R): H 8.066 8.066 8.134 -0.068 RESID 80 (S): N 118.338 118.338 118.598 -0.260 RESID 80 (S): HA 4.672 4.672 4.676 -0.004 RESID 80 (S): C 172.577 172.577 172.862 -0.285 RESID 80 (S): CA 56.564 56.564 57.452 -0.888 RESID 80 (S): CB 63.415 63.415 63.073 0.342 RESID 80 (S): H 8.281 8.281 7.637 0.644 RESID 81 (P): HA 4.420 4.420 4.430 -0.010 RESID 81 (P): C 176.727 176.727 176.664 0.063 RESID 81 (P): CA 63.263 63.263 63.255 0.008 RESID 81 (P): CB 32.052 32.052 31.976 0.076 RESID 82 (S): N 117.341 117.341 120.113 -2.772 RESID 82 (S): HA 4.693 4.693 4.738 -0.045 RESID 82 (S): C 172.803 172.803 173.048 -0.245 RESID 82 (S): CA 56.288 56.288 56.848 -0.560 RESID 82 (S): CB 63.500 63.500 63.157 0.343 RESID 82 (S): H 8.280 8.280 8.298 -0.018 RESID 83 (P): HA 4.311 4.311 4.379 -0.068 RESID 83 (P): C 176.273 176.273 175.897 0.376 RESID 83 (P): CA 63.115 63.115 62.897 0.218 RESID 83 (P): CB 32.099 32.099 32.195 -0.096 RESID 84 (E): N 122.213 122.213 121.617 0.596 RESID 84 (E): HA 4.493 4.493 4.350 0.143 RESID 84 (E): C 174.546 174.546 175.374 -0.828 RESID 84 (E): CA 54.529 54.529 54.833 -0.304 RESID 84 (E): CB 29.938 29.938 29.209 0.729 RESID 84 (E): H 8.230 8.230 8.434 -0.204 RESID 85 (P): HA 4.415 4.415 4.424 -0.009 RESID 85 (P): C 176.024 176.024 175.958 0.066 RESID 85 (P): CA 63.242 63.242 62.720 0.522 RESID 85 (P): CB 32.189 32.189 32.139 0.050 RESID 86 (I): N 120.281 120.281 121.229 -0.948 RESID 86 (I): HA 4.062 4.062 4.169 -0.107 RESID 86 (I): C 175.419 175.419 175.558 -0.139 RESID 86 (I): CA 61.029 61.029 61.163 -0.134 RESID 86 (I): CB 39.258 39.258 39.737 -0.479 RESID 86 (I): H 7.980 7.980 7.931 0.050 RESID 87 (Y): N 123.089 123.089 123.804 -0.715 RESID 87 (Y): HA 4.817 4.817 5.164 -0.347 RESID 87 (Y): C 175.920 175.920 176.267 -0.347 RESID 87 (Y): CA 57.197 57.197 57.069 0.128 RESID 87 (Y): CB 40.178 40.178 39.388 0.790 RESID 87 (Y): H 8.194 8.194 8.558 -0.364 RESID 88 (N): N 120.117 120.117 119.788 0.329 RESID 88 (N): HA 4.745 4.745 4.821 -0.076 RESID 88 (N): C 176.275 176.275 176.986 -0.711 RESID 88 (N): CA 52.286 52.286 52.166 0.120 RESID 88 (N): CB 39.082 39.082 40.434 -1.352 RESID 88 (N): H 8.386 8.386 8.437 -0.051 RESID 89 (S): N 115.826 115.826 116.973 -1.147 RESID 89 (S): HA 4.248 4.248 4.291 -0.043 RESID 89 (S): C 175.066 175.066 174.741 0.325 RESID 89 (S): CA 60.012 60.012 60.837 -0.824 RESID 89 (S): CB 63.400 63.400 62.678 0.722 RESID 89 (S): H 8.371 8.371 8.723 -0.352 RESID 90 (E): N 121.062 121.062 118.755 2.307 RESID 90 (E): HA 4.278 4.278 4.395 -0.117 RESID 90 (E): C 176.936 176.936 176.978 -0.042 RESID 90 (E): CA 56.781 56.781 56.061 0.720 RESID 90 (E): CB 30.063 30.063 29.190 0.873 RESID 90 (E): H 8.018 8.018 7.928 0.090 RESID 91 (G): N 108.499 108.499 109.418 -0.919 RESID 91 (G): C 174.115 174.115 174.159 -0.044 RESID 91 (G): CA 45.744 45.744 45.454 0.290 RESID 91 (G): H 8.199 8.199 8.298 -0.099 RESID 92 (K): N 120.638 120.638 121.157 -0.519 RESID 92 (K): HA 4.309 4.309 4.378 -0.069 RESID 92 (K): C 176.453 176.453 175.267 1.186 RESID 92 (K): CA 55.856 55.856 55.825 0.031 RESID 92 (K): CB 33.109 33.109 33.674 -0.565 RESID 92 (K): H 7.956 7.956 7.667 0.289 RESID 93 (R): N 122.999 122.999 125.775 -2.776 RESID 93 (R): HA 4.191 4.191 4.295 -0.104 RESID 93 (R): C 176.325 176.325 174.545 1.780 RESID 93 (R): CA 56.382 56.382 55.337 1.045 RESID 93 (R): CB 30.656 30.656 32.009 -1.353 RESID 93 (R): H 8.403 8.403 8.684 -0.281 RESID 94 (L): N 124.100 124.100 123.742 0.358 RESID 94 (L): HA 4.263 4.263 4.776 -0.513 RESID 94 (L): C 176.993 176.993 175.063 1.930 RESID 94 (L): CA 55.034 55.034 52.793 2.241 RESID 94 (L): CB 42.941 42.941 44.002 -1.061 RESID 94 (L): H 8.283 8.283 8.390 -0.107 RESID 95 (N): N 119.593 119.593 118.589 1.004 RESID 95 (N): HA 4.747 4.747 4.968 -0.221 RESID 95 (N): C 175.598 175.598 175.578 0.020 RESID 95 (N): CA 52.680 52.680 52.196 0.484 RESID 95 (N): CB 38.723 38.723 40.436 -1.713 RESID 95 (N): H 8.460 8.460 8.282 0.178 RESID 96 (T): N 114.100 114.100 121.143 -7.043 RESID 96 (T): HA 4.226 4.226 4.047 0.179 RESID 96 (T): C 175.186 175.186 176.228 -1.042 RESID 96 (T): CA 62.203 62.203 66.271 -4.068 RESID 96 (T): CB 69.880 69.880 69.168 0.712 RESID 96 (T): H 8.031 8.031 8.999 -0.968 RESID 97 (R): N 122.587 122.587 120.818 1.769 RESID 97 (R): HA 4.113 4.113 4.047 0.066 RESID 97 (R): C 177.938 177.938 178.710 -0.772 RESID 97 (R): CA 58.412 58.412 59.472 -1.060 RESID 97 (R): CB 30.297 30.297 30.062 0.235 RESID 97 (R): H 8.502 8.502 7.865 0.637 RESID 98 (E): N 121.548 121.548 119.690 1.858 RESID 98 (E): HA 4.017 4.017 4.068 -0.051 RESID 98 (E): C 177.113 177.113 178.922 -1.809 RESID 98 (E): CA 58.680 58.680 59.248 -0.568 RESID 98 (E): CB 29.666 29.666 29.298 0.368 RESID 98 (E): H 8.517 8.517 8.688 -0.171 RESID 99 (F): N 121.388 121.388 121.486 -0.098 RESID 99 (F): HA 4.322 4.322 4.129 0.193 RESID 99 (F): C 177.070 177.070 177.284 -0.214 RESID 99 (F): CA 60.075 60.075 61.151 -1.076 RESID 99 (F): CB 39.486 39.486 39.095 0.391 RESID 99 (F): H 8.176 8.176 8.748 -0.572 RESID 100 (R): N 120.211 120.211 119.189 1.022 RESID 100 (R): C 178.159 178.159 178.441 -0.282 RESID 100 (R): CA 58.533 58.533 60.141 -1.608 RESID 100 (R): CB 30.588 30.588 30.224 0.364 RESID 100 (R): H 8.377 8.377 8.592 -0.215 RESID 101 (T): N 115.416 115.416 115.720 -0.304 RESID 101 (T): HA 4.022 4.022 4.049 -0.027 RESID 101 (T): C 175.301 175.301 176.649 -1.348 RESID 101 (T): CA 65.141 65.141 67.105 -1.964 RESID 101 (T): CB 69.305 69.305 68.463 0.842 RESID 101 (T): H 7.992 7.992 7.759 0.233 RESID 102 (R): N 122.212 122.212 120.728 1.484 RESID 102 (R): HA 4.307 4.307 3.887 0.420 RESID 102 (R): C 177.644 177.644 178.353 -0.709 RESID 102 (R): CA 60.611 60.611 59.877 0.734 RESID 102 (R): CB 29.808 29.808 30.025 -0.217 RESID 102 (R): H 8.369 8.369 8.602 -0.233 RESID 103 (K): N 117.591 117.591 120.037 -2.446 RESID 103 (K): HA 3.960 3.960 3.930 0.030 RESID 103 (K): C 178.913 178.913 178.651 0.262 RESID 103 (K): CA 59.050 59.050 58.465 0.585 RESID 103 (K): CB 32.141 32.141 31.480 0.661 RESID 103 (K): H 7.941 7.941 8.292 -0.351 RESID 104 (K): N 119.769 119.769 119.899 -0.130 RESID 104 (K): HA 4.146 4.146 4.043 0.103 RESID 104 (K): C 179.377 179.377 178.800 0.577 RESID 104 (K): CA 58.979 58.979 58.678 0.301 RESID 104 (K): CB 32.191 32.191 31.828 0.363 RESID 104 (K): H 7.615 7.615 7.577 0.038 RESID 105 (L): N 120.500 120.500 119.502 0.998 RESID 105 (L): HA 4.117 4.117 3.941 0.176 RESID 105 (L): C 179.481 179.481 178.944 0.537 RESID 105 (L): CA 58.261 58.261 58.137 0.124 RESID 105 (L): CB 42.004 42.004 41.633 0.371 RESID 105 (L): H 8.057 8.057 8.001 0.056 RESID 106 (E): N 118.803 118.803 119.248 -0.445 RESID 106 (E): HA 3.989 3.989 3.945 0.044 RESID 106 (E): C 180.577 180.577 179.340 1.237 RESID 106 (E): CA 59.810 59.810 59.903 -0.093 RESID 106 (E): CB 30.009 30.009 29.286 0.723 RESID 106 (E): H 8.652 8.652 8.412 0.240 RESID 107 (E): N 122.396 122.396 118.985 3.411 RESID 107 (E): HA 4.106 4.106 4.299 -0.193 RESID 107 (E): C 178.457 178.457 179.318 -0.861 RESID 107 (E): CA 59.826 59.826 58.883 0.943 RESID 107 (E): CB 29.562 29.562 29.236 0.326 RESID 107 (E): H 8.281 8.281 8.398 -0.117 RESID 108 (E): N 120.976 120.976 119.592 1.384 RESID 108 (E): HA 4.092 4.092 4.056 0.036 RESID 108 (E): C 179.343 179.343 179.045 0.298 RESID 108 (E): CA 59.696 59.696 58.992 0.704 RESID 108 (E): CB 29.570 29.570 29.257 0.313 RESID 108 (E): H 8.321 8.321 8.210 0.111 RESID 109 (R): N 118.559 118.559 120.302 -1.743 RESID 109 (R): HA 3.792 3.792 3.930 -0.138 RESID 109 (R): C 177.178 177.178 178.210 -1.032 RESID 109 (R): CA 60.483 60.483 59.874 0.609 RESID 109 (R): CB 30.149 30.149 30.260 -0.111 RESID 109 (R): H 8.594 8.594 8.521 0.073 RESID 110 (H): N 119.632 119.632 118.818 0.814 RESID 110 (H): HA 4.341 4.341 4.150 0.191 RESID 110 (H): C 177.578 177.578 177.219 0.359 RESID 110 (H): CA 60.617 60.617 58.971 1.646 RESID 110 (H): CB 30.509 30.509 30.045 0.464 RESID 110 (H): H 8.465 8.465 8.537 -0.072 RESID 111 (N): N 119.587 119.587 117.956 1.631 RESID 111 (N): HA 4.278 4.278 4.282 -0.004 RESID 111 (N): C 178.630 178.630 177.731 0.899 RESID 111 (N): CA 56.281 56.281 56.258 0.022 RESID 111 (N): CB 37.695 37.695 38.622 -0.927 RESID 111 (N): H 8.323 8.323 8.340 -0.017 RESID 112 (L): N 122.320 122.320 120.733 1.587 RESID 112 (L): HA 4.116 4.116 4.009 0.107 RESID 112 (L): C 178.539 178.539 178.897 -0.358 RESID 112 (L): CA 57.979 57.979 57.709 0.270 RESID 112 (L): CB 42.594 42.594 41.861 0.733 RESID 112 (L): H 7.966 7.966 8.013 -0.047 RESID 113 (I): N 121.495 121.495 120.338 1.157 RESID 113 (I): HA 3.236 3.236 3.781 -0.545 RESID 113 (I): C 176.959 176.959 178.530 -1.571 RESID 113 (I): CA 66.054 66.054 64.575 1.479 RESID 113 (I): CB 37.603 37.603 36.065 1.538 RESID 113 (I): H 8.472 8.472 8.605 -0.133 RESID 114 (T): N 115.066 115.066 114.426 0.640 RESID 114 (T): HA 3.718 3.718 4.028 -0.310 RESID 114 (T): C 176.559 176.559 176.949 -0.390 RESID 114 (T): CA 66.700 66.700 67.042 -0.342 RESID 114 (T): CB 68.759 68.759 68.474 0.285 RESID 114 (T): H 8.075 8.075 8.342 -0.267 RESID 115 (E): N 123.259 123.259 121.846 1.413 RESID 115 (E): HA 3.932 3.932 4.081 -0.149 RESID 115 (E): C 178.191 178.191 178.498 -0.307 RESID 115 (E): CA 59.340 59.340 59.428 -0.088 RESID 115 (E): CB 29.399 29.399 29.540 -0.141 RESID 115 (E): H 7.368 7.368 7.599 -0.231 RESID 116 (M): N 119.844 119.844 120.065 -0.221 RESID 116 (M): HA 4.014 4.014 4.009 0.005 RESID 116 (M): C 177.888 177.888 178.042 -0.154 RESID 116 (M): CA 57.183 57.183 59.214 -2.031 RESID 116 (M): CB 32.126 32.126 32.506 -0.380 RESID 116 (M): H 8.373 8.373 8.535 -0.162 RESID 117 (V): N 117.572 117.572 119.941 -2.369 RESID 117 (V): HA 3.896 3.896 4.166 -0.270 RESID 117 (V): C 177.567 177.567 177.917 -0.350 RESID 117 (V): CA 64.870 64.870 66.339 -1.469 RESID 117 (V): CB 32.002 32.002 30.937 1.065 RESID 117 (V): H 8.279 8.279 8.697 -0.418 RESID 118 (A): N 120.560 120.560 121.701 -1.141 RESID 118 (A): HA 4.136 4.136 4.184 -0.048 RESID 118 (A): C 179.595 179.595 179.611 -0.016 RESID 118 (A): CA 54.103 54.103 54.733 -0.630 RESID 118 (A): CB 18.250 18.250 18.696 -0.446 RESID 118 (A): H 7.074 7.074 7.417 -0.343 RESID 119 (L): N 117.987 117.987 117.346 0.641 RESID 119 (L): HA 4.140 4.140 4.114 0.026 RESID 119 (L): C 177.863 177.863 177.509 0.354 RESID 119 (L): CA 56.672 56.672 56.755 -0.083 RESID 119 (L): CB 43.234 43.234 42.708 0.526 RESID 119 (L): H 7.525 7.525 7.994 -0.469 RESID 120 (N): N 115.338 115.338 116.119 -0.781 RESID 120 (N): HA 5.018 5.018 5.034 -0.016 RESID 120 (N): C 172.510 172.510 174.206 -1.696 RESID 120 (N): CA 50.101 50.101 50.043 0.058 RESID 120 (N): CB 39.305 39.305 39.638 -0.333 RESID 120 (N): H 8.467 8.467 8.153 0.314 RESID 121 (P): HA 4.656 4.656 4.492 0.164 RESID 121 (P): C 177.020 177.020 176.807 0.213 RESID 121 (P): CA 64.298 64.298 64.441 -0.143 RESID 121 (P): CB 32.299 32.299 32.288 0.011 RESID 122 (D): N 115.744 115.744 117.758 -2.014 RESID 122 (D): HA 4.669 4.669 4.700 -0.031 RESID 122 (D): C 176.004 176.004 175.500 0.504 RESID 122 (D): CA 54.366 54.366 53.681 0.685 RESID 122 (D): CB 41.324 41.324 41.537 -0.213 RESID 122 (D): H 7.600 7.600 7.961 -0.361 RESID 123 (F): N 122.722 122.722 121.417 1.305 RESID 123 (F): HA 4.135 4.135 4.517 -0.382 RESID 123 (F): C 173.954 173.954 174.552 -0.598 RESID 123 (F): CA 58.993 58.993 58.416 0.577 RESID 123 (F): CB 39.596 39.596 39.543 0.053 RESID 123 (F): H 7.940 7.940 7.437 0.503 RESID 124 (K): N 129.400 129.400 129.755 -0.355 RESID 124 (K): HA 4.559 4.559 4.419 0.140 RESID 124 (K): C 172.622 172.622 174.138 -1.516 RESID 124 (K): CA 51.815 51.815 52.520 -0.705 RESID 124 (K): CB 32.581 32.581 32.093 0.489 RESID 124 (K): H 7.602 7.602 8.377 -0.775 RESID 125 (P): HA 4.089 4.089 4.151 -0.062 RESID 125 (P): CA 60.996 60.996 61.372 -0.376 RESID 125 (P): CB 31.067 31.067 31.317 -0.250 RESID 126 (P): HA 4.374 4.374 4.430 -0.056 RESID 126 (P): C 177.630 177.630 177.757 -0.127 RESID 126 (P): CA 62.813 62.813 62.837 -0.024 RESID 126 (P): CB 32.321 32.321 32.210 0.111 RESID 127 (A): N 123.830 123.830 123.103 0.727 RESID 127 (A): HA 4.058 4.058 4.126 -0.068 RESID 127 (A): C 177.641 177.641 178.099 -0.458 RESID 127 (A): CA 54.602 54.602 53.976 0.626 RESID 127 (A): CB 18.849 18.849 18.774 0.075 RESID 127 (A): H 8.630 8.630 8.501 0.129 RESID 128 (D): N 112.924 112.924 116.682 -3.758 RESID 128 (D): HA 4.451 4.451 4.546 -0.095 RESID 128 (D): C 175.724 175.724 175.647 0.077 RESID 128 (D): CA 53.604 53.604 54.340 -0.736 RESID 128 (D): CB 40.418 40.418 41.220 -0.802 RESID 128 (D): H 8.335 8.335 8.096 0.239 RESID 129 (Y): N 121.114 121.114 122.329 -1.215 RESID 129 (Y): HA 4.362 4.362 4.365 -0.003 RESID 129 (Y): C 174.190 174.190 174.639 -0.449 RESID 129 (Y): CA 58.412 58.412 58.727 -0.315 RESID 129 (Y): CB 39.059 39.059 38.388 0.671 RESID 129 (Y): H 7.600 7.600 7.548 0.052 RESID 130 (K): N 129.875 129.875 129.082 0.793 RESID 130 (K): HA 4.318 4.318 4.453 -0.135 RESID 130 (K): C 172.314 172.314 173.968 -1.654 RESID 130 (K): CA 52.570 52.570 51.886 0.684 RESID 130 (K): CB 33.663 33.663 32.452 1.211 RESID 130 (K): H 7.695 7.695 8.257 -0.562 RESID 131 (P): HA 4.277 4.277 4.049 0.228 RESID 131 (P): CA 61.058 61.058 61.270 -0.212 RESID 131 (P): CB 30.852 30.852 31.077 -0.225 RESID 132 (P): HA 4.244 4.244 4.327 -0.083 RESID 132 (P): C 176.459 176.459 176.564 -0.105 RESID 132 (P): CA 62.874 62.874 62.741 0.133 RESID 132 (P): CB 32.047 32.047 32.307 -0.260 RESID 133 (A): N 124.170 124.170 127.819 -3.649 RESID 133 (A): HA 4.250 4.250 4.508 -0.258 RESID 133 (A): C 177.870 177.870 177.144 0.726 RESID 133 (A): CA 52.508 52.508 51.140 1.368 RESID 133 (A): CB 19.303 19.303 18.515 0.788 RESID 133 (A): H 8.311 8.311 8.234 0.077 RESID 134 (T): N 113.807 113.807 115.878 -2.071 RESID 134 (T): HA 4.228 4.228 4.198 0.030 RESID 134 (T): C 174.282 174.282 174.285 -0.003 RESID 134 (T): CA 62.127 62.127 62.324 -0.197 RESID 134 (T): CB 69.870 69.870 68.614 1.256 RESID 134 (T): H 8.019 8.019 8.282 -0.263 RESID 135 (R): N 124.165 124.165 121.547 2.618 RESID 135 (R): HA 4.349 4.349 3.990 0.359 RESID 135 (R): C 176.217 176.217 175.074 1.143 RESID 135 (R): CA 55.993 55.993 56.340 -0.347 RESID 135 (R): CB 30.992 30.992 29.947 1.045 RESID 135 (R): H 8.300 8.300 8.165 0.135 RESID 136 (V): N 122.157 122.157 124.432 -2.275 RESID 136 (V): HA 4.070 4.070 3.872 0.198 RESID 136 (V): C 176.180 176.180 175.486 0.694 RESID 136 (V): CA 61.937 61.937 63.351 -1.414 RESID 136 (V): CB 32.747 32.747 31.748 0.999 RESID 136 (V): H 8.233 8.233 8.407 -0.174 RESID 137 (S): N 118.837 118.837 121.177 -2.340 RESID 137 (S): HA 4.416 4.416 4.238 0.178 RESID 137 (S): C 174.258 174.258 173.861 0.397 RESID 137 (S): CA 58.341 58.341 59.434 -1.093 RESID 137 (S): CB 63.900 63.900 62.127 1.773 RESID 137 (S): H 8.264 8.264 8.524 -0.260 RESID 138 (D): N 122.871 122.871 122.470 0.401 RESID 138 (D): HA 4.537 4.537 4.577 -0.040 RESID 138 (D): C 176.053 176.053 177.358 -1.305 RESID 138 (D): CA 54.489 54.489 56.220 -1.731 RESID 138 (D): CB 41.148 41.148 41.359 -0.211 RESID 138 (D): H 8.249 8.249 8.754 -0.505 RESID 139 (K): N 120.944 120.944 118.713 2.231 RESID 139 (K): HA 4.260 4.260 4.318 -0.058 RESID 139 (K): C 176.343 176.343 175.474 0.869 RESID 139 (K): CA 56.261 56.261 56.583 -0.322 RESID 139 (K): CB 33.077 33.077 32.786 0.291 RESID 139 (K): H 8.084 8.084 8.245 -0.161 RESID 140 (V): N 121.670 121.670 120.125 1.545 RESID 140 (V): HA 4.012 4.012 4.186 -0.174 RESID 140 (V): C 175.842 175.842 174.999 0.843 RESID 140 (V): CA 62.442 62.442 61.726 0.716 RESID 140 (V): CB 32.867 32.867 33.805 -0.938 RESID 140 (V): H 8.025 8.025 7.522 0.503 RESID 141 (M): N 124.839 124.839 125.262 -0.423 RESID 141 (M): HA 4.453 4.453 4.698 -0.245 RESID 141 (M): C 175.562 175.562 175.542 0.020 RESID 141 (M): CA 55.349 55.349 54.377 0.972 RESID 141 (M): CB 32.993 32.993 33.342 -0.349 RESID 141 (M): H 8.364 8.364 8.355 0.009 RESID 142 (I): N 124.515 124.515 130.419 -5.904 RESID 142 (I): HA 4.428 4.428 4.499 -0.071 RESID 142 (I): C 174.331 174.331 174.320 0.011 RESID 142 (I): CA 58.404 58.404 58.600 -0.196 RESID 142 (I): CB 38.755 38.755 38.445 0.310 RESID 142 (I): H 8.093 8.093 8.461 -0.368 RESID 143 (P): HA 4.350 4.350 4.639 -0.289 RESID 143 (P): C 176.623 176.623 176.524 0.099 RESID 143 (P): CA 63.415 63.415 62.086 1.329 RESID 143 (P): CB 32.233 32.233 32.408 -0.175 RESID 144 (Q): N 121.557 121.557 121.372 0.185 RESID 144 (Q): HA 4.306 4.306 4.452 -0.146 RESID 144 (Q): C 174.751 174.751 175.544 -0.793 RESID 144 (Q): CA 55.671 55.671 55.977 -0.306 RESID 144 (Q): CB 30.118 30.118 29.146 0.972 RESID 144 (Q): H 8.392 8.392 8.507 -0.115 N HA C CA CB H RESID 27 (M): 1.573 0.239 0.961 0.169 0.199 -0.094 RESID 28 (E): 4.413 0.107 -1.345 -1.224 0.443 -0.225 RESID 29 (Q): 1.803 -0.073 0.942 1.101 1.230 0.376 RESID 30 (K): -3.836 0.106 -0.012 0.057 0.343 0.276 RESID 31 (T): -2.197 0.040 0.557 -0.290 1.286 -0.331 RESID 32 (V): -1.227 -0.339 1.212 2.181 -2.317 0.014 RESID 33 (I): -1.271 -0.056 -0.264 0.382 0.948 -0.146 RESID 34 (P): ----- -0.208 -0.592 0.458 0.091 ----- RESID 35 (G): -0.201 ----- -0.583 0.437 ----- -0.169 RESID 36 (M): -1.500 0.013 -0.621 1.348 0.988 0.254 RESID 37 (P): ----- -0.123 0.458 0.492 0.174 ----- RESID 38 (T): -2.292 -0.347 0.271 0.407 -0.327 -0.108 RESID 39 (V): -3.863 -0.337 0.844 0.801 -0.226 -0.653 RESID 40 (I): -2.176 -0.079 -0.578 -1.115 1.014 -0.124 RESID 41 (P): ----- -0.044 ----- 0.270 0.030 ----- RESID 42 (P): ----- -0.090 -0.585 -0.442 0.524 ----- RESID 43 (G): -1.933 ----- 0.597 0.962 ----- -0.274 RESID 44 (L): -1.038 0.038 1.992 0.215 -0.314 0.430 RESID 45 (T): 0.376 -0.123 -0.223 0.440 0.053 0.313 RESID 46 (R): -0.244 -0.226 0.981 0.053 0.362 -0.015 RESID 47 (E): -0.546 -0.098 -0.082 0.587 0.697 0.567 RESID 48 (Q): -0.407 0.010 1.082 -0.413 1.296 -0.107 RESID 49 (E): 1.333 -0.085 -1.238 -0.026 0.265 -0.024 RESID 50 (R): 0.458 -0.012 -1.030 0.188 -0.171 -0.162 RESID 51 (A): -3.730 -0.076 -0.272 0.166 -0.020 -0.314 RESID 52 (Y): -0.980 -0.157 -0.228 0.748 0.199 -0.118 RESID 53 (I): -0.423 0.439 0.761 -1.308 0.394 -0.389 RESID 54 (V): 2.073 0.069 0.481 0.285 -0.078 0.102 RESID 55 (Q): -0.237 -0.140 0.245 1.112 -0.433 0.320 RESID 56 (L): 0.961 -0.074 1.088 0.671 0.442 -0.013 RESID 57 (Q): 1.857 0.132 0.433 0.673 0.847 0.673 RESID 58 (I): -0.068 -0.179 1.276 1.258 0.497 0.407 RESID 59 (E): 3.640 0.110 0.209 0.365 0.593 -0.359 RESID 60 (D): 0.075 0.062 -0.311 0.952 1.167 0.408 RESID 61 (L): -1.325 0.009 -0.294 0.171 0.539 0.224 RESID 62 (T): 0.831 -0.174 -0.412 0.617 0.195 -0.183 RESID 63 (R): 0.428 0.005 1.690 0.414 -0.358 -0.377 RESID 64 (K): 0.210 -0.315 -0.351 1.102 0.813 0.341 RESID 65 (L): 2.528 -0.213 -0.118 -0.496 1.121 -0.043 RESID 66 (R): -0.779 -0.026 -0.417 -0.840 -0.054 -0.247 RESID 67 (T): 1.651 -0.147 -0.211 0.375 0.789 -0.128 RESID 68 (G): -0.130 ----- 0.509 1.200 ----- -0.190 RESID 69 (D): 0.089 -0.118 -0.539 0.672 -0.005 0.348 RESID 70 (L): -4.470 -0.270 -0.647 0.001 -0.653 0.168 RESID 71 (G): 2.044 ----- -0.345 0.126 ----- -0.103 RESID 72 (I): 0.243 0.002 -0.539 0.873 1.663 -0.068 RESID 73 (P): ----- 0.010 ----- 0.025 -0.168 ----- RESID 74 (P): ----- -0.085 0.194 0.458 -0.270 ----- RESID 75 (N): -1.961 -0.056 -1.070 -0.203 0.351 0.036 RESID 76 (P): ----- -0.067 -0.470 -0.354 0.211 ----- RESID 77 (E): 2.438 -0.023 -1.578 -1.019 1.370 -0.398 RESID 78 (D): 0.281 0.129 -0.937 -1.872 0.238 0.273 RESID 79 (R): 2.931 0.054 -0.788 -0.490 0.987 -0.068 RESID 80 (S): -0.260 -0.004 -0.285 -0.888 0.342 0.644 RESID 81 (P): ----- -0.010 0.063 0.008 0.076 ----- RESID 82 (S): -2.772 -0.045 -0.245 -0.560 0.343 -0.018 RESID 83 (P): ----- -0.068 0.376 0.218 -0.096 ----- RESID 84 (E): 0.596 0.143 -0.828 -0.304 0.729 -0.204 RESID 85 (P): ----- -0.009 0.066 0.522 0.050 ----- RESID 86 (I): -0.948 -0.107 -0.139 -0.134 -0.479 0.050 RESID 87 (Y): -0.715 -0.347 -0.347 0.128 0.790 -0.364 RESID 88 (N): 0.329 -0.076 -0.711 0.120 -1.352 -0.051 RESID 89 (S): -1.147 -0.043 0.325 -0.824 0.722 -0.352 RESID 90 (E): 2.307 -0.117 -0.042 0.720 0.873 0.090 RESID 91 (G): -0.919 ----- -0.044 0.290 ----- -0.099 RESID 92 (K): -0.519 -0.069 1.186 0.031 -0.565 0.289 RESID 93 (R): -2.776 -0.104 1.780 1.045 -1.353 -0.281 RESID 94 (L): 0.358 -0.513 1.930 2.241 -1.061 -0.107 RESID 95 (N): 1.004 -0.221 0.020 0.484 -1.713 0.178 RESID 96 (T): -7.043 0.179 -1.042 -4.068 0.712 -0.968 RESID 97 (R): 1.769 0.066 -0.772 -1.060 0.235 0.637 RESID 98 (E): 1.858 -0.051 -1.809 -0.568 0.368 -0.171 RESID 99 (F): -0.098 0.193 -0.214 -1.076 0.391 -0.572 RESID 100 (R): 1.022 ----- -0.282 -1.608 0.364 -0.215 RESID 101 (T): -0.304 -0.027 -1.348 -1.964 0.842 0.233 RESID 102 (R): 1.484 0.420 -0.709 0.734 -0.217 -0.233 RESID 103 (K): -2.446 0.030 0.262 0.585 0.661 -0.351 RESID 104 (K): -0.130 0.103 0.577 0.301 0.363 0.038 RESID 105 (L): 0.998 0.176 0.537 0.124 0.371 0.056 RESID 106 (E): -0.445 0.044 1.237 -0.093 0.723 0.240 RESID 107 (E): 3.411 -0.193 -0.861 0.943 0.326 -0.117 RESID 108 (E): 1.384 0.036 0.298 0.704 0.313 0.111 RESID 109 (R): -1.743 -0.138 -1.032 0.609 -0.111 0.073 RESID 110 (H): 0.814 0.191 0.359 1.646 0.464 -0.072 RESID 111 (N): 1.631 -0.004 0.899 0.022 -0.927 -0.017 RESID 112 (L): 1.587 0.107 -0.358 0.270 0.733 -0.047 RESID 113 (I): 1.157 -0.545 -1.571 1.479 1.538 -0.133 RESID 114 (T): 0.640 -0.310 -0.390 -0.342 0.285 -0.267 RESID 115 (E): 1.413 -0.149 -0.307 -0.088 -0.141 -0.231 RESID 116 (M): -0.221 0.005 -0.154 -2.031 -0.380 -0.162 RESID 117 (V): -2.369 -0.270 -0.350 -1.469 1.065 -0.418 RESID 118 (A): -1.141 -0.048 -0.016 -0.630 -0.446 -0.343 RESID 119 (L): 0.641 0.026 0.354 -0.083 0.526 -0.469 RESID 120 (N): -0.781 -0.016 -1.696 0.058 -0.333 0.314 RESID 121 (P): ----- 0.164 0.213 -0.143 0.011 ----- RESID 122 (D): -2.014 -0.031 0.504 0.685 -0.213 -0.361 RESID 123 (F): 1.305 -0.382 -0.598 0.577 0.053 0.503 RESID 124 (K): -0.355 0.140 -1.516 -0.705 0.489 -0.775 RESID 125 (P): ----- -0.062 ----- -0.376 -0.250 ----- RESID 126 (P): ----- -0.056 -0.127 -0.024 0.111 ----- RESID 127 (A): 0.727 -0.068 -0.458 0.626 0.075 0.129 RESID 128 (D): -3.758 -0.095 0.077 -0.736 -0.802 0.239 RESID 129 (Y): -1.215 -0.003 -0.449 -0.315 0.671 0.052 RESID 130 (K): 0.793 -0.135 -1.654 0.684 1.211 -0.562 RESID 131 (P): ----- 0.228 ----- -0.212 -0.225 ----- RESID 132 (P): ----- -0.083 -0.105 0.133 -0.260 ----- RESID 133 (A): -3.649 -0.258 0.726 1.368 0.788 0.077 RESID 134 (T): -2.071 0.030 -0.003 -0.197 1.256 -0.263 RESID 135 (R): 2.618 0.359 1.143 -0.347 1.045 0.135 RESID 136 (V): -2.275 0.198 0.694 -1.414 0.999 -0.174 RESID 137 (S): -2.340 0.178 0.397 -1.093 1.773 -0.260 RESID 138 (D): 0.401 -0.040 -1.305 -1.731 -0.211 -0.505 RESID 139 (K): 2.231 -0.058 0.869 -0.322 0.291 -0.161 RESID 140 (V): 1.545 -0.174 0.843 0.716 -0.938 0.503 RESID 141 (M): -0.423 -0.245 0.020 0.972 -0.349 0.009 RESID 142 (I): -5.904 -0.071 0.011 -0.196 0.310 -0.368 RESID 143 (P): ----- -0.289 0.099 1.329 -0.175 ----- RESID 144 (Q): 0.185 -0.146 -0.793 -0.306 0.972 -0.115 DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 103 Average Difference: 0.180 +/- 1.994 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 123 Average Difference: 0.029 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.795 ppm Count: 115 Average Difference: 0.056 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 119 Average Difference: -0.072 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.739 ppm Count: 114 Average Difference: -0.239 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 103 Average Difference: 0.046 +/- 0.309 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 122.846 1.239 RESID 26 (A): HA 4.292 4.292 4.793 -0.501 RESID 26 (A): C 177.101 177.101 178.310 -1.209 RESID 26 (A): CA 52.921 52.921 51.218 1.702 RESID 26 (A): CB 19.426 19.426 20.370 -0.944 RESID 26 (A): H 8.498 8.498 8.362 0.136 RESID 27 (M): N 119.630 119.630 115.671 3.959 RESID 27 (M): HA 4.391 4.391 4.118 0.273 RESID 27 (M): C 176.296 176.296 175.718 0.578 RESID 27 (M): CA 55.834 55.834 57.562 -1.728 RESID 27 (M): CB 32.663 32.663 32.043 0.620 RESID 27 (M): H 8.441 8.441 8.768 -0.327 RESID 28 (E): N 122.376 122.376 120.011 2.365 RESID 28 (E): HA 4.214 4.214 4.510 -0.296 RESID 28 (E): C 176.310 176.310 174.653 1.657 RESID 28 (E): CA 56.819 56.819 55.556 1.263 RESID 28 (E): CB 30.252 30.252 31.701 -1.449 RESID 28 (E): H 8.336 8.336 7.983 0.353 RESID 29 (Q): N 122.010 122.010 123.441 -1.431 RESID 29 (Q): HA 4.291 4.291 4.521 -0.230 RESID 29 (Q): C 175.765 175.765 175.821 -0.056 RESID 29 (Q): CA 55.839 55.839 54.946 0.893 RESID 29 (Q): CB 29.559 29.559 28.700 0.859 RESID 29 (Q): H 8.347 8.347 8.514 -0.167 RESID 30 (K): N 123.090 123.090 128.622 -5.532 RESID 30 (K): HA 4.336 4.336 4.289 0.047 RESID 30 (K): C 176.474 176.474 176.056 0.418 RESID 30 (K): CA 56.391 56.391 57.038 -0.647 RESID 30 (K): CB 32.993 32.993 32.878 0.115 RESID 30 (K): H 8.327 8.327 8.465 -0.138 RESID 31 (T): N 116.800 116.800 118.226 -1.426 RESID 31 (T): HA 4.273 4.273 4.374 -0.101 RESID 31 (T): C 174.071 174.071 174.132 -0.061 RESID 31 (T): CA 62.103 62.103 62.155 -0.052 RESID 31 (T): CB 69.899 69.899 69.577 0.322 RESID 31 (T): H 8.160 8.160 8.264 -0.104 RESID 32 (V): N 124.108 124.108 126.439 -2.331 RESID 32 (V): HA 4.066 4.066 4.218 -0.151 RESID 32 (V): C 175.573 175.573 174.908 0.665 RESID 32 (V): CA 62.344 62.344 61.972 0.372 RESID 32 (V): CB 32.912 32.912 32.952 -0.040 RESID 32 (V): H 8.192 8.192 8.554 -0.362 RESID 33 (I): N 127.371 127.371 131.329 -3.958 RESID 33 (I): HA 4.424 4.424 4.472 -0.048 RESID 33 (I): C 174.335 174.335 174.197 0.138 RESID 33 (I): CA 58.394 58.394 57.515 0.879 RESID 33 (I): CB 38.799 38.799 38.539 0.260 RESID 33 (I): H 8.275 8.275 8.374 -0.099 RESID 34 (P): HA 4.303 4.303 4.482 -0.179 RESID 34 (P): C 177.261 177.261 177.747 -0.486 RESID 34 (P): CA 63.672 63.672 63.214 0.458 RESID 34 (P): CB 32.177 32.177 31.873 0.303 RESID 35 (G): N 109.540 109.540 112.447 -2.907 RESID 35 (G): C 173.906 173.906 174.318 -0.412 RESID 35 (G): CA 45.270 45.270 44.725 0.545 RESID 35 (G): H 8.376 8.376 8.550 -0.174 RESID 36 (M): N 120.834 120.834 122.140 -1.306 RESID 36 (M): HA 4.780 4.780 4.709 0.071 RESID 36 (M): C 174.235 174.235 174.559 -0.324 RESID 36 (M): CA 53.258 53.258 52.954 0.304 RESID 36 (M): CB 32.734 32.734 32.650 0.084 RESID 36 (M): H 7.986 7.986 7.627 0.359 RESID 37 (P): HA 4.462 4.462 4.416 0.046 RESID 37 (P): C 176.736 176.736 175.954 0.782 RESID 37 (P): CA 63.258 63.258 63.395 -0.137 RESID 37 (P): CB 32.200 32.200 32.193 0.007 RESID 38 (T): N 115.642 115.642 116.501 -0.859 RESID 38 (T): HA 4.226 4.226 4.550 -0.324 RESID 38 (T): C 174.164 174.164 174.075 0.089 RESID 38 (T): CA 62.462 62.462 61.410 1.052 RESID 38 (T): CB 69.874 69.874 70.071 -0.197 RESID 38 (T): H 8.189 8.189 8.255 -0.066 RESID 39 (V): N 123.700 123.700 127.311 -3.611 RESID 39 (V): HA 4.079 4.079 4.437 -0.358 RESID 39 (V): C 175.177 175.177 175.129 0.048 RESID 39 (V): CA 61.991 61.991 60.800 1.191 RESID 39 (V): CB 32.898 32.898 33.535 -0.637 RESID 39 (V): H 8.036 8.036 8.583 -0.547 RESID 40 (I): N 127.780 127.780 129.821 -2.041 RESID 40 (I): HA 4.177 4.177 4.000 0.177 RESID 40 (I): C 173.894 173.894 174.356 -0.462 RESID 40 (I): CA 57.911 57.911 59.334 -1.423 RESID 40 (I): CB 38.633 38.633 37.101 1.532 RESID 40 (I): H 8.236 8.236 8.577 -0.341 RESID 41 (P): HA 4.491 4.491 4.509 -0.018 RESID 41 (P): CA 61.624 61.624 61.332 0.292 RESID 41 (P): CB 31.102 31.102 31.059 0.043 RESID 42 (P): HA 4.255 4.255 4.261 -0.006 RESID 42 (P): C 177.721 177.721 177.577 0.144 RESID 42 (P): CA 62.800 62.800 63.102 -0.302 RESID 42 (P): CB 32.355 32.355 31.883 0.472 RESID 43 (G): N 107.305 107.305 108.847 -1.542 RESID 43 (G): C 174.642 174.642 173.631 1.011 RESID 43 (G): CA 45.718 45.718 44.922 0.796 RESID 43 (G): H 8.321 8.321 8.500 -0.179 RESID 44 (L): N 120.897 120.897 121.291 -0.394 RESID 44 (L): HA 4.529 4.529 4.718 -0.189 RESID 44 (L): C 178.580 178.580 176.975 1.605 RESID 44 (L): CA 54.550 54.550 53.941 0.609 RESID 44 (L): CB 42.579 42.579 43.243 -0.665 RESID 44 (L): H 8.043 8.043 7.697 0.346 RESID 45 (T): N 113.195 113.195 113.251 -0.056 RESID 45 (T): HA 4.386 4.386 4.601 -0.215 RESID 45 (T): C 175.377 175.377 175.925 -0.548 RESID 45 (T): CA 61.188 61.188 60.608 0.580 RESID 45 (T): CB 71.043 71.043 71.183 -0.140 RESID 45 (T): H 8.427 8.427 8.193 0.234 RESID 46 (R): N 121.322 121.322 122.054 -0.732 RESID 46 (R): HA 4.037 4.037 4.347 -0.310 RESID 46 (R): C 179.309 179.309 178.203 1.106 RESID 46 (R): CA 59.384 59.384 59.143 0.241 RESID 46 (R): CB 29.816 29.816 29.405 0.411 RESID 46 (R): H 8.832 8.832 8.889 -0.057 RESID 47 (E): N 119.109 119.109 120.205 -1.096 RESID 47 (E): HA 4.009 4.009 4.115 -0.106 RESID 47 (E): C 178.931 178.931 179.022 -0.091 RESID 47 (E): CA 60.276 60.276 59.724 0.552 RESID 47 (E): CB 29.291 29.291 28.526 0.765 RESID 47 (E): H 8.754 8.754 8.641 0.113 RESID 48 (Q): N 119.556 119.556 119.864 -0.308 RESID 48 (Q): HA 4.066 4.066 4.053 0.013 RESID 48 (Q): C 179.286 179.286 178.462 0.824 RESID 48 (Q): CA 58.215 58.215 58.875 -0.660 RESID 48 (Q): CB 29.667 29.667 28.780 0.887 RESID 48 (Q): H 7.711 7.711 7.933 -0.222 RESID 49 (E): N 122.227 122.227 120.692 1.535 RESID 49 (E): HA 3.873 3.873 3.936 -0.063 RESID 49 (E): C 177.879 177.879 178.993 -1.114 RESID 49 (E): CA 59.958 59.958 60.067 -0.109 RESID 49 (E): CB 29.778 29.778 29.540 0.238 RESID 49 (E): H 8.730 8.730 8.796 -0.066 RESID 50 (R): N 119.109 119.109 118.869 0.240 RESID 50 (R): HA 4.069 4.069 4.081 -0.012 RESID 50 (R): C 177.567 177.567 178.629 -1.062 RESID 50 (R): CA 58.226 58.226 58.202 0.024 RESID 50 (R): CB 29.096 29.096 29.356 -0.260 RESID 50 (R): H 7.906 7.906 8.170 -0.264 RESID 51 (A): N 119.411 119.411 122.864 -3.453 RESID 51 (A): HA 3.804 3.804 3.877 -0.073 RESID 51 (A): C 178.740 178.740 179.006 -0.266 RESID 51 (A): CA 55.235 55.235 55.064 0.171 RESID 51 (A): CB 18.259 18.259 18.280 -0.021 RESID 51 (A): H 7.956 7.956 8.428 -0.472 RESID 52 (Y): N 119.160 119.160 120.193 -1.033 RESID 52 (Y): HA 4.058 4.058 4.189 -0.131 RESID 52 (Y): C 177.367 177.367 177.631 -0.264 RESID 52 (Y): CA 61.605 61.605 61.315 0.290 RESID 52 (Y): CB 38.709 38.709 38.644 0.065 RESID 52 (Y): H 7.854 7.854 7.921 -0.067 RESID 53 (I): N 119.173 119.173 119.496 -0.323 RESID 53 (I): HA 3.602 3.602 3.374 0.228 RESID 53 (I): C 178.711 178.711 178.023 0.688 RESID 53 (I): CA 64.188 64.188 65.493 -1.306 RESID 53 (I): CB 38.314 38.314 37.995 0.319 RESID 53 (I): H 7.809 7.809 8.481 -0.672 RESID 54 (V): N 121.549 121.549 119.651 1.898 RESID 54 (V): HA 3.474 3.474 3.526 -0.052 RESID 54 (V): C 177.992 177.992 177.861 0.131 RESID 54 (V): CA 66.995 66.995 66.367 0.628 RESID 54 (V): CB 31.231 31.231 30.737 0.494 RESID 54 (V): H 8.572 8.572 8.534 0.038 RESID 55 (Q): N 119.997 119.997 120.280 -0.283 RESID 55 (Q): HA 3.701 3.701 3.900 -0.199 RESID 55 (Q): C 178.604 178.604 178.574 0.030 RESID 55 (Q): CA 60.195 60.195 59.234 0.961 RESID 55 (Q): CB 28.142 28.142 28.528 -0.386 RESID 55 (Q): H 8.183 8.183 8.044 0.139 RESID 56 (L): N 119.605 119.605 118.567 1.038 RESID 56 (L): HA 3.946 3.946 4.053 -0.107 RESID 56 (L): C 180.439 180.439 179.472 0.967 RESID 56 (L): CA 58.235 58.235 57.471 0.764 RESID 56 (L): CB 41.849 41.849 41.430 0.419 RESID 56 (L): H 7.586 7.586 7.556 0.030 RESID 57 (Q): N 120.332 120.332 118.676 1.656 RESID 57 (Q): HA 4.109 4.109 3.977 0.132 RESID 57 (Q): C 179.166 179.166 178.656 0.510 RESID 57 (Q): CA 59.390 59.390 58.807 0.583 RESID 57 (Q): CB 29.490 29.490 28.724 0.766 RESID 57 (Q): H 8.046 8.046 7.399 0.647 RESID 58 (I): N 120.945 120.945 120.804 0.141 RESID 58 (I): HA 3.405 3.405 3.587 -0.182 RESID 58 (I): C 179.368 179.368 178.094 1.274 RESID 58 (I): CA 67.066 67.066 65.803 1.263 RESID 58 (I): CB 38.256 38.256 37.780 0.476 RESID 58 (I): H 8.778 8.778 8.488 0.290 RESID 59 (E): N 122.689 122.689 118.887 3.802 RESID 59 (E): HA 4.047 4.047 3.949 0.098 RESID 59 (E): C 178.901 178.901 178.668 0.233 RESID 59 (E): CA 59.864 59.864 59.445 0.419 RESID 59 (E): CB 29.536 29.536 28.898 0.638 RESID 59 (E): H 8.305 8.305 8.612 -0.307 RESID 60 (D): N 121.505 121.505 121.061 0.444 RESID 60 (D): HA 4.437 4.437 4.343 0.094 RESID 60 (D): C 178.312 178.312 178.625 -0.313 RESID 60 (D): CA 58.115 58.115 57.696 0.419 RESID 60 (D): CB 42.248 42.248 40.913 1.335 RESID 60 (D): H 8.142 8.142 7.576 0.566 RESID 61 (L): N 118.666 118.666 119.665 -0.999 RESID 61 (L): HA 3.925 3.925 3.889 0.036 RESID 61 (L): C 178.866 178.866 179.046 -0.180 RESID 61 (L): CA 58.302 58.302 58.314 -0.012 RESID 61 (L): CB 42.610 42.610 42.076 0.534 RESID 61 (L): H 8.425 8.425 8.384 0.041 RESID 62 (T): N 115.786 115.786 114.721 1.065 RESID 62 (T): HA 3.771 3.771 3.913 -0.142 RESID 62 (T): C 175.988 175.988 176.226 -0.238 RESID 62 (T): CA 67.649 67.649 67.167 0.482 RESID 62 (T): CB 68.848 68.848 68.558 0.290 RESID 62 (T): H 8.340 8.340 8.470 -0.130 RESID 63 (R): N 122.111 122.111 121.670 0.441 RESID 63 (R): HA 3.989 3.989 3.964 0.025 RESID 63 (R): C 179.715 179.715 177.647 2.068 RESID 63 (R): CA 60.086 60.086 59.741 0.345 RESID 63 (R): CB 29.811 29.811 30.117 -0.306 RESID 63 (R): H 8.024 8.024 8.094 -0.070 RESID 64 (K): N 120.824 120.824 119.963 0.861 RESID 64 (K): HA 3.854 3.854 4.201 -0.347 RESID 64 (K): C 178.707 178.707 179.313 -0.606 RESID 64 (K): CA 60.555 60.555 59.341 1.214 RESID 64 (K): CB 33.178 33.178 32.348 0.830 RESID 64 (K): H 8.130 8.130 7.542 0.588 RESID 65 (L): N 118.497 118.497 115.631 2.866 RESID 65 (L): HA 3.969 3.969 4.190 -0.221 RESID 65 (L): C 179.023 179.023 179.045 -0.022 RESID 65 (L): CA 57.281 57.281 57.659 -0.378 RESID 65 (L): CB 42.390 42.390 41.556 0.834 RESID 65 (L): H 8.108 8.108 8.094 0.014 RESID 66 (R): N 119.000 119.000 118.881 0.119 RESID 66 (R): HA 4.214 4.214 4.102 0.112 RESID 66 (R): C 178.064 178.064 178.218 -0.154 RESID 66 (R): CA 58.224 58.224 59.087 -0.863 RESID 66 (R): CB 30.623 30.623 30.587 0.036 RESID 66 (R): H 8.102 8.102 8.410 -0.308 RESID 67 (T): N 109.849 109.849 110.000 -0.151 RESID 67 (T): HA 4.313 4.313 4.449 -0.136 RESID 67 (T): C 175.834 175.834 175.053 0.781 RESID 67 (T): CA 62.681 62.681 61.865 0.816 RESID 67 (T): CB 70.768 70.768 70.323 0.445 RESID 67 (T): H 7.956 7.956 7.872 0.084 RESID 68 (G): N 110.673 110.673 110.671 0.002 RESID 68 (G): C 173.968 173.968 173.316 0.652 RESID 68 (G): CA 46.030 46.030 44.813 1.217 RESID 68 (G): H 8.016 8.016 7.814 0.202 RESID 69 (D): N 121.490 121.490 120.771 0.719 RESID 69 (D): HA 4.655 4.655 4.817 -0.162 RESID 69 (D): C 175.983 175.983 176.403 -0.420 RESID 69 (D): CA 53.855 53.855 53.087 0.767 RESID 69 (D): CB 40.646 40.646 40.781 -0.135 RESID 69 (D): H 8.048 8.048 7.826 0.222 RESID 70 (L): N 120.838 120.838 126.632 -5.794 RESID 70 (L): HA 4.139 4.139 4.475 -0.336 RESID 70 (L): C 177.530 177.530 177.658 -0.128 RESID 70 (L): CA 55.280 55.280 54.546 0.734 RESID 70 (L): CB 42.136 42.136 42.612 -0.476 RESID 70 (L): H 7.988 7.988 7.823 0.165 RESID 71 (G): N 108.059 108.059 106.754 1.305 RESID 71 (G): C 173.936 173.936 174.586 -0.650 RESID 71 (G): CA 45.558 45.558 45.299 0.259 RESID 71 (G): H 8.341 8.341 8.284 0.057 RESID 72 (I): N 121.037 121.037 122.009 -0.972 RESID 72 (I): HA 4.394 4.394 4.431 -0.037 RESID 72 (I): C 174.227 174.227 174.923 -0.696 RESID 72 (I): CA 58.539 58.539 57.249 1.290 RESID 72 (I): CB 38.810 38.810 39.113 -0.303 RESID 72 (I): H 7.793 7.793 7.889 -0.096 RESID 73 (P): HA 4.622 4.622 4.678 -0.056 RESID 73 (P): CA 61.640 61.640 61.759 -0.119 RESID 73 (P): CB 31.104 31.104 31.003 0.101 RESID 74 (P): HA 4.372 4.372 4.358 0.014 RESID 74 (P): C 176.423 176.423 176.332 0.091 RESID 74 (P): CA 63.041 63.041 63.251 -0.209 RESID 74 (P): CB 32.030 32.030 32.291 -0.261 RESID 75 (N): N 119.550 119.550 120.478 -0.928 RESID 75 (N): HA 4.929 4.929 4.852 0.077 RESID 75 (N): C 174.066 174.066 175.794 -1.728 RESID 75 (N): CA 51.151 51.151 49.847 1.304 RESID 75 (N): CB 38.924 38.924 38.840 0.084 RESID 75 (N): H 8.422 8.422 8.229 0.193 RESID 76 (P): HA 4.293 4.293 4.201 0.092 RESID 76 (P): C 177.322 177.322 177.488 -0.166 RESID 76 (P): CA 64.384 64.384 65.182 -0.798 RESID 76 (P): CB 32.236 32.236 32.023 0.213 RESID 77 (E): N 118.523 118.523 114.423 4.100 RESID 77 (E): HA 4.176 4.176 4.332 -0.156 RESID 77 (E): C 176.403 176.403 176.523 -0.120 RESID 77 (E): CA 56.977 56.977 55.557 1.420 RESID 77 (E): CB 29.860 29.860 28.795 1.065 RESID 77 (E): H 8.426 8.426 8.339 0.087 RESID 78 (D): N 120.581 120.581 117.902 2.679 RESID 78 (D): HA 4.543 4.543 4.696 -0.153 RESID 78 (D): C 176.085 176.085 176.962 -0.877 RESID 78 (D): CA 54.544 54.544 54.412 0.132 RESID 78 (D): CB 41.239 41.239 41.580 -0.341 RESID 78 (D): H 7.941 7.941 7.768 0.173 RESID 79 (R): N 121.043 121.043 118.477 2.566 RESID 79 (R): HA 4.325 4.325 4.342 -0.017 RESID 79 (R): C 176.123 176.123 176.974 -0.851 RESID 79 (R): CA 55.927 55.927 56.222 -0.295 RESID 79 (R): CB 30.650 30.650 30.176 0.474 RESID 79 (R): H 8.066 8.066 7.355 0.711 RESID 80 (S): N 118.338 118.338 117.101 1.237 RESID 80 (S): HA 4.672 4.672 4.608 0.064 RESID 80 (S): C 172.577 172.577 173.244 -0.667 RESID 80 (S): CA 56.564 56.564 57.644 -1.079 RESID 80 (S): CB 63.415 63.415 63.162 0.253 RESID 80 (S): H 8.281 8.281 7.671 0.610 RESID 81 (P): HA 4.420 4.420 4.292 0.128 RESID 81 (P): C 176.727 176.727 176.305 0.422 RESID 81 (P): CA 63.263 63.263 63.603 -0.340 RESID 81 (P): CB 32.052 32.052 31.784 0.268 RESID 82 (S): N 117.341 117.341 120.371 -3.030 RESID 82 (S): HA 4.693 4.693 4.743 -0.050 RESID 82 (S): C 172.803 172.803 173.047 -0.244 RESID 82 (S): CA 56.288 56.288 56.112 0.176 RESID 82 (S): CB 63.500 63.500 63.577 -0.077 RESID 82 (S): H 8.280 8.280 8.107 0.173 RESID 83 (P): HA 4.311 4.311 4.447 -0.136 RESID 83 (P): C 176.273 176.273 175.809 0.464 RESID 83 (P): CA 63.115 63.115 62.896 0.219 RESID 83 (P): CB 32.099 32.099 32.430 -0.331 RESID 84 (E): N 122.213 122.213 122.601 -0.388 RESID 84 (E): HA 4.493 4.493 4.407 0.086 RESID 84 (E): C 174.546 174.546 175.490 -0.944 RESID 84 (E): CA 54.529 54.529 53.942 0.587 RESID 84 (E): CB 29.938 29.938 29.564 0.374 RESID 84 (E): H 8.230 8.230 8.557 -0.327 RESID 85 (P): HA 4.415 4.415 4.361 0.054 RESID 85 (P): C 176.024 176.024 176.270 -0.246 RESID 85 (P): CA 63.242 63.242 62.833 0.409 RESID 85 (P): CB 32.189 32.189 32.331 -0.142 RESID 86 (I): N 120.281 120.281 121.611 -1.330 RESID 86 (I): HA 4.062 4.062 4.333 -0.271 RESID 86 (I): C 175.419 175.419 175.448 -0.029 RESID 86 (I): CA 61.029 61.029 61.006 0.023 RESID 86 (I): CB 39.258 39.258 39.630 -0.372 RESID 86 (I): H 7.980 7.980 7.934 0.046 RESID 87 (Y): N 123.089 123.089 123.823 -0.734 RESID 87 (Y): HA 4.817 4.817 4.711 0.106 RESID 87 (Y): C 175.920 175.920 176.133 -0.213 RESID 87 (Y): CA 57.197 57.197 57.752 -0.555 RESID 87 (Y): CB 40.178 40.178 39.178 1.000 RESID 87 (Y): H 8.194 8.194 8.642 -0.448 RESID 88 (N): N 120.117 120.117 120.566 -0.449 RESID 88 (N): HA 4.745 4.745 4.852 -0.107 RESID 88 (N): C 176.275 176.275 176.978 -0.703 RESID 88 (N): CA 52.286 52.286 52.644 -0.358 RESID 88 (N): CB 39.082 39.082 39.323 -0.241 RESID 88 (N): H 8.386 8.386 8.867 -0.481 RESID 89 (S): N 115.826 115.826 115.622 0.204 RESID 89 (S): HA 4.248 4.248 4.296 -0.048 RESID 89 (S): C 175.066 175.066 174.936 0.130 RESID 89 (S): CA 60.012 60.012 60.928 -0.916 RESID 89 (S): CB 63.400 63.400 62.940 0.460 RESID 89 (S): H 8.371 8.371 8.825 -0.454 RESID 90 (E): N 121.062 121.062 119.289 1.773 RESID 90 (E): HA 4.278 4.278 4.346 -0.068 RESID 90 (E): C 176.936 176.936 177.139 -0.203 RESID 90 (E): CA 56.781 56.781 56.332 0.449 RESID 90 (E): CB 30.063 30.063 29.326 0.737 RESID 90 (E): H 8.018 8.018 8.038 -0.020 RESID 91 (G): N 108.499 108.499 108.633 -0.134 RESID 91 (G): C 174.115 174.115 173.660 0.455 RESID 91 (G): CA 45.744 45.744 45.048 0.696 RESID 91 (G): H 8.199 8.199 7.927 0.272 RESID 92 (K): N 120.638 120.638 119.901 0.737 RESID 92 (K): HA 4.309 4.309 4.443 -0.134 RESID 92 (K): C 176.453 176.453 175.289 1.164 RESID 92 (K): CA 55.856 55.856 54.785 1.071 RESID 92 (K): CB 33.109 33.109 33.816 -0.707 RESID 92 (K): H 7.956 7.956 7.827 0.129 RESID 93 (R): N 122.999 122.999 124.333 -1.334 RESID 93 (R): HA 4.191 4.191 3.886 0.305 RESID 93 (R): C 176.325 176.325 175.978 0.347 RESID 93 (R): CA 56.382 56.382 55.811 0.571 RESID 93 (R): CB 30.656 30.656 30.123 0.533 RESID 93 (R): H 8.403 8.403 8.414 -0.011 RESID 94 (L): N 124.100 124.100 125.386 -1.286 RESID 94 (L): HA 4.263 4.263 4.602 -0.339 RESID 94 (L): C 176.993 176.993 175.483 1.510 RESID 94 (L): CA 55.034 55.034 52.568 2.466 RESID 94 (L): CB 42.941 42.941 43.163 -0.222 RESID 94 (L): H 8.283 8.283 7.910 0.373 RESID 95 (N): N 119.593 119.593 117.594 1.999 RESID 95 (N): HA 4.747 4.747 4.876 -0.129 RESID 95 (N): C 175.598 175.598 174.989 0.609 RESID 95 (N): CA 52.680 52.680 53.051 -0.371 RESID 95 (N): CB 38.723 38.723 39.631 -0.908 RESID 95 (N): H 8.460 8.460 8.108 0.352 RESID 96 (T): N 114.100 114.100 115.728 -1.628 RESID 96 (T): HA 4.226 4.226 4.337 -0.111 RESID 96 (T): C 175.186 175.186 175.605 -0.419 RESID 96 (T): CA 62.203 62.203 64.709 -2.506 RESID 96 (T): CB 69.880 69.880 69.755 0.125 RESID 96 (T): H 8.031 8.031 8.690 -0.659 RESID 97 (R): N 122.587 122.587 122.185 0.402 RESID 97 (R): HA 4.113 4.113 4.085 0.028 RESID 97 (R): C 177.938 177.938 178.252 -0.314 RESID 97 (R): CA 58.412 58.412 60.899 -2.487 RESID 97 (R): CB 30.297 30.297 29.895 0.402 RESID 97 (R): H 8.502 8.502 8.647 -0.145 RESID 98 (E): N 121.548 121.548 119.598 1.950 RESID 98 (E): HA 4.017 4.017 4.143 -0.126 RESID 98 (E): C 177.113 177.113 178.753 -1.640 RESID 98 (E): CA 58.680 58.680 59.769 -1.089 RESID 98 (E): CB 29.666 29.666 28.893 0.773 RESID 98 (E): H 8.517 8.517 8.790 -0.273 RESID 99 (F): N 121.388 121.388 119.618 1.770 RESID 99 (F): HA 4.322 4.322 4.226 0.096 RESID 99 (F): C 177.070 177.070 177.215 -0.145 RESID 99 (F): CA 60.075 60.075 61.502 -1.427 RESID 99 (F): CB 39.486 39.486 39.166 0.320 RESID 99 (F): H 8.176 8.176 8.288 -0.112 RESID 100 (R): N 120.211 120.211 119.629 0.582 RESID 100 (R): C 178.159 178.159 178.687 -0.528 RESID 100 (R): CA 58.533 58.533 59.940 -1.407 RESID 100 (R): CB 30.588 30.588 30.218 0.370 RESID 100 (R): H 8.377 8.377 8.237 0.140 RESID 101 (T): N 115.416 115.416 116.818 -1.402 RESID 101 (T): HA 4.022 4.022 3.945 0.077 RESID 101 (T): C 175.301 175.301 176.218 -0.917 RESID 101 (T): CA 65.141 65.141 66.694 -1.553 RESID 101 (T): CB 69.305 69.305 68.663 0.642 RESID 101 (T): H 7.992 7.992 8.145 -0.153 RESID 102 (R): N 122.212 122.212 121.882 0.330 RESID 102 (R): HA 4.307 4.307 3.894 0.413 RESID 102 (R): C 177.644 177.644 178.076 -0.432 RESID 102 (R): CA 60.611 60.611 59.520 1.091 RESID 102 (R): CB 29.808 29.808 30.227 -0.419 RESID 102 (R): H 8.369 8.369 8.432 -0.063 RESID 103 (K): N 117.591 117.591 118.715 -1.124 RESID 103 (K): HA 3.960 3.960 3.888 0.072 RESID 103 (K): C 178.913 178.913 178.788 0.125 RESID 103 (K): CA 59.050 59.050 58.603 0.447 RESID 103 (K): CB 32.141 32.141 31.657 0.484 RESID 103 (K): H 7.941 7.941 8.249 -0.308 RESID 104 (K): N 119.769 119.769 120.063 -0.294 RESID 104 (K): HA 4.146 4.146 4.060 0.086 RESID 104 (K): C 179.377 179.377 178.698 0.679 RESID 104 (K): CA 58.979 58.979 58.861 0.118 RESID 104 (K): CB 32.191 32.191 31.570 0.621 RESID 104 (K): H 7.615 7.615 7.568 0.047 RESID 105 (L): N 120.500 120.500 118.888 1.612 RESID 105 (L): HA 4.117 4.117 3.934 0.183 RESID 105 (L): C 179.481 179.481 179.096 0.385 RESID 105 (L): CA 58.261 58.261 58.108 0.152 RESID 105 (L): CB 42.004 42.004 41.432 0.572 RESID 105 (L): H 8.057 8.057 7.678 0.379 RESID 106 (E): N 118.803 118.803 119.197 -0.394 RESID 106 (E): HA 3.989 3.989 3.923 0.066 RESID 106 (E): C 180.577 180.577 179.293 1.284 RESID 106 (E): CA 59.810 59.810 59.864 -0.054 RESID 106 (E): CB 30.009 30.009 29.359 0.650 RESID 106 (E): H 8.652 8.652 8.211 0.441 RESID 107 (E): N 122.396 122.396 119.290 3.106 RESID 107 (E): HA 4.106 4.106 4.137 -0.031 RESID 107 (E): C 178.457 178.457 179.342 -0.885 RESID 107 (E): CA 59.826 59.826 59.225 0.601 RESID 107 (E): CB 29.562 29.562 29.244 0.318 RESID 107 (E): H 8.281 8.281 8.642 -0.361 RESID 108 (E): N 120.976 120.976 119.026 1.950 RESID 108 (E): HA 4.092 4.092 4.041 0.051 RESID 108 (E): C 179.343 179.343 179.129 0.214 RESID 108 (E): CA 59.696 59.696 59.161 0.535 RESID 108 (E): CB 29.570 29.570 29.250 0.320 RESID 108 (E): H 8.321 8.321 8.504 -0.183 RESID 109 (R): N 118.559 118.559 120.007 -1.448 RESID 109 (R): HA 3.792 3.792 3.956 -0.164 RESID 109 (R): C 177.178 177.178 178.259 -1.081 RESID 109 (R): CA 60.483 60.483 59.846 0.637 RESID 109 (R): CB 30.149 30.149 30.262 -0.113 RESID 109 (R): H 8.594 8.594 8.164 0.430 RESID 110 (H): N 119.632 119.632 118.714 0.918 RESID 110 (H): HA 4.341 4.341 4.361 -0.020 RESID 110 (H): C 177.578 177.578 177.762 -0.184 RESID 110 (H): CA 60.617 60.617 59.561 1.056 RESID 110 (H): CB 30.509 30.509 30.148 0.362 RESID 110 (H): H 8.465 8.465 8.547 -0.082 RESID 111 (N): N 119.587 119.587 118.306 1.281 RESID 111 (N): HA 4.278 4.278 4.470 -0.192 RESID 111 (N): C 178.630 178.630 177.565 1.065 RESID 111 (N): CA 56.281 56.281 56.100 0.181 RESID 111 (N): CB 37.695 37.695 38.305 -0.610 RESID 111 (N): H 8.323 8.323 8.542 -0.219 RESID 112 (L): N 122.320 122.320 120.667 1.653 RESID 112 (L): HA 4.116 4.116 4.000 0.116 RESID 112 (L): C 178.539 178.539 178.911 -0.372 RESID 112 (L): CA 57.979 57.979 57.890 0.089 RESID 112 (L): CB 42.594 42.594 41.786 0.808 RESID 112 (L): H 7.966 7.966 7.900 0.066 RESID 113 (I): N 121.495 121.495 120.068 1.427 RESID 113 (I): HA 3.236 3.236 3.732 -0.496 RESID 113 (I): C 176.959 176.959 178.518 -1.559 RESID 113 (I): CA 66.054 66.054 64.491 1.563 RESID 113 (I): CB 37.603 37.603 35.794 1.809 RESID 113 (I): H 8.472 8.472 8.682 -0.210 RESID 114 (T): N 115.066 115.066 115.870 -0.804 RESID 114 (T): HA 3.718 3.718 4.077 -0.359 RESID 114 (T): C 176.559 176.559 177.077 -0.518 RESID 114 (T): CA 66.700 66.700 67.120 -0.420 RESID 114 (T): CB 68.759 68.759 68.342 0.417 RESID 114 (T): H 8.075 8.075 8.412 -0.337 RESID 115 (E): N 123.259 123.259 122.167 1.092 RESID 115 (E): HA 3.932 3.932 4.146 -0.214 RESID 115 (E): C 178.191 178.191 178.587 -0.396 RESID 115 (E): CA 59.340 59.340 58.970 0.370 RESID 115 (E): CB 29.399 29.399 29.240 0.159 RESID 115 (E): H 7.368 7.368 7.888 -0.520 RESID 116 (M): N 119.844 119.844 119.960 -0.116 RESID 116 (M): HA 4.014 4.014 3.969 0.045 RESID 116 (M): C 177.888 177.888 177.992 -0.104 RESID 116 (M): CA 57.183 57.183 59.279 -2.096 RESID 116 (M): CB 32.126 32.126 32.301 -0.175 RESID 116 (M): H 8.373 8.373 8.439 -0.066 RESID 117 (V): N 117.572 117.572 119.889 -2.317 RESID 117 (V): HA 3.896 3.896 4.184 -0.288 RESID 117 (V): C 177.567 177.567 177.980 -0.413 RESID 117 (V): CA 64.870 64.870 66.178 -1.308 RESID 117 (V): CB 32.002 32.002 30.893 1.109 RESID 117 (V): H 8.279 8.279 8.695 -0.416 RESID 118 (A): N 120.560 120.560 121.971 -1.411 RESID 118 (A): HA 4.136 4.136 4.171 -0.035 RESID 118 (A): C 179.595 179.595 179.600 -0.005 RESID 118 (A): CA 54.103 54.103 54.808 -0.705 RESID 118 (A): CB 18.250 18.250 18.684 -0.434 RESID 118 (A): H 7.074 7.074 7.392 -0.318 RESID 119 (L): N 117.987 117.987 117.597 0.390 RESID 119 (L): HA 4.140 4.140 4.089 0.051 RESID 119 (L): C 177.863 177.863 177.215 0.648 RESID 119 (L): CA 56.672 56.672 57.020 -0.348 RESID 119 (L): CB 43.234 43.234 42.702 0.532 RESID 119 (L): H 7.525 7.525 8.059 -0.533 RESID 120 (N): N 115.338 115.338 115.875 -0.537 RESID 120 (N): HA 5.018 5.018 5.152 -0.134 RESID 120 (N): C 172.510 172.510 174.099 -1.589 RESID 120 (N): CA 50.101 50.101 49.952 0.149 RESID 120 (N): CB 39.305 39.305 40.502 -1.197 RESID 120 (N): H 8.467 8.467 8.072 0.395 RESID 121 (P): HA 4.656 4.656 4.630 0.026 RESID 121 (P): C 177.020 177.020 176.806 0.214 RESID 121 (P): CA 64.298 64.298 64.363 -0.065 RESID 121 (P): CB 32.299 32.299 32.248 0.051 RESID 122 (D): N 115.744 115.744 117.568 -1.824 RESID 122 (D): HA 4.669 4.669 4.639 0.030 RESID 122 (D): C 176.004 176.004 175.921 0.083 RESID 122 (D): CA 54.366 54.366 53.594 0.772 RESID 122 (D): CB 41.324 41.324 41.662 -0.338 RESID 122 (D): H 7.600 7.600 7.933 -0.333 RESID 123 (F): N 122.722 122.722 122.065 0.657 RESID 123 (F): HA 4.135 4.135 4.368 -0.233 RESID 123 (F): C 173.954 173.954 174.529 -0.575 RESID 123 (F): CA 58.993 58.993 58.490 0.503 RESID 123 (F): CB 39.596 39.596 39.399 0.197 RESID 123 (F): H 7.940 7.940 7.513 0.427 RESID 124 (K): N 129.400 129.400 129.976 -0.576 RESID 124 (K): HA 4.559 4.559 4.370 0.189 RESID 124 (K): C 172.622 172.622 173.991 -1.369 RESID 124 (K): CA 51.815 51.815 52.986 -1.171 RESID 124 (K): CB 32.581 32.581 31.509 1.072 RESID 124 (K): H 7.602 7.602 8.255 -0.653 RESID 125 (P): HA 4.089 4.089 3.828 0.261 RESID 125 (P): CA 60.996 60.996 61.377 -0.381 RESID 125 (P): CB 31.067 31.067 31.151 -0.085 RESID 126 (P): HA 4.374 4.374 4.381 -0.007 RESID 126 (P): C 177.630 177.630 177.685 -0.055 RESID 126 (P): CA 62.813 62.813 62.608 0.205 RESID 126 (P): CB 32.321 32.321 32.350 -0.029 RESID 127 (A): N 123.830 123.830 123.406 0.424 RESID 127 (A): HA 4.058 4.058 4.125 -0.067 RESID 127 (A): C 177.641 177.641 178.017 -0.376 RESID 127 (A): CA 54.602 54.602 54.282 0.320 RESID 127 (A): CB 18.849 18.849 18.868 -0.019 RESID 127 (A): H 8.630 8.630 8.613 0.017 RESID 128 (D): N 112.924 112.924 114.986 -2.062 RESID 128 (D): HA 4.451 4.451 4.583 -0.132 RESID 128 (D): C 175.724 175.724 175.448 0.276 RESID 128 (D): CA 53.604 53.604 55.123 -1.519 RESID 128 (D): CB 40.418 40.418 40.624 -0.206 RESID 128 (D): H 8.335 8.335 8.320 0.015 RESID 129 (Y): N 121.114 121.114 121.196 -0.082 RESID 129 (Y): HA 4.362 4.362 4.443 -0.081 RESID 129 (Y): C 174.190 174.190 174.248 -0.058 RESID 129 (Y): CA 58.412 58.412 58.430 -0.018 RESID 129 (Y): CB 39.059 39.059 39.423 -0.364 RESID 129 (Y): H 7.600 7.600 7.491 0.109 RESID 130 (K): N 129.875 129.875 128.736 1.139 RESID 130 (K): HA 4.318 4.318 4.421 -0.103 RESID 130 (K): C 172.314 172.314 173.571 -1.257 RESID 130 (K): CA 52.570 52.570 51.991 0.579 RESID 130 (K): CB 33.663 33.663 32.530 1.133 RESID 130 (K): H 7.695 7.695 8.158 -0.463 RESID 131 (P): HA 4.277 4.277 3.901 0.376 RESID 131 (P): CA 61.058 61.058 61.120 -0.062 RESID 131 (P): CB 30.852 30.852 31.110 -0.259 RESID 132 (P): HA 4.244 4.244 4.559 -0.315 RESID 132 (P): C 176.459 176.459 176.277 0.182 RESID 132 (P): CA 62.874 62.874 62.557 0.317 RESID 132 (P): CB 32.047 32.047 32.247 -0.200 RESID 133 (A): N 124.170 124.170 124.199 -0.029 RESID 133 (A): HA 4.250 4.250 4.341 -0.091 RESID 133 (A): C 177.870 177.870 177.065 0.805 RESID 133 (A): CA 52.508 52.508 52.096 0.412 RESID 133 (A): CB 19.303 19.303 19.113 0.190 RESID 133 (A): H 8.311 8.311 8.312 -0.001 RESID 134 (T): N 113.807 113.807 109.747 4.060 RESID 134 (T): HA 4.228 4.228 4.053 0.175 RESID 134 (T): C 174.282 174.282 173.766 0.516 RESID 134 (T): CA 62.127 62.127 62.409 -0.282 RESID 134 (T): CB 69.870 69.870 68.397 1.473 RESID 134 (T): H 8.019 8.019 8.062 -0.043 RESID 135 (R): N 124.165 124.165 121.871 2.294 RESID 135 (R): HA 4.349 4.349 4.236 0.113 RESID 135 (R): C 176.217 176.217 176.207 0.010 RESID 135 (R): CA 55.993 55.993 55.781 0.212 RESID 135 (R): CB 30.992 30.992 29.975 1.017 RESID 135 (R): H 8.300 8.300 8.090 0.210 RESID 136 (V): N 122.157 122.157 126.968 -4.811 RESID 136 (V): HA 4.070 4.070 4.072 -0.002 RESID 136 (V): C 176.180 176.180 175.896 0.284 RESID 136 (V): CA 61.937 61.937 62.909 -0.972 RESID 136 (V): CB 32.747 32.747 32.288 0.459 RESID 136 (V): H 8.233 8.233 8.400 -0.167 RESID 137 (S): N 118.837 118.837 120.845 -2.008 RESID 137 (S): HA 4.416 4.416 4.617 -0.201 RESID 137 (S): C 174.258 174.258 174.134 0.124 RESID 137 (S): CA 58.341 58.341 57.349 0.992 RESID 137 (S): CB 63.900 63.900 64.874 -0.974 RESID 137 (S): H 8.264 8.264 8.346 -0.082 RESID 138 (D): N 122.871 122.871 124.161 -1.290 RESID 138 (D): HA 4.537 4.537 4.570 -0.033 RESID 138 (D): C 176.053 176.053 175.973 0.080 RESID 138 (D): CA 54.489 54.489 55.197 -0.708 RESID 138 (D): CB 41.148 41.148 41.176 -0.028 RESID 138 (D): H 8.249 8.249 8.662 -0.413 RESID 139 (K): N 120.944 120.944 116.033 4.911 RESID 139 (K): HA 4.260 4.260 3.912 0.348 RESID 139 (K): C 176.343 176.343 175.282 1.061 RESID 139 (K): CA 56.261 56.261 56.852 -0.591 RESID 139 (K): CB 33.077 33.077 31.874 1.203 RESID 139 (K): H 8.084 8.084 8.001 0.083 RESID 140 (V): N 121.670 121.670 119.919 1.751 RESID 140 (V): HA 4.012 4.012 4.262 -0.250 RESID 140 (V): C 175.842 175.842 174.882 0.960 RESID 140 (V): CA 62.442 62.442 61.093 1.349 RESID 140 (V): CB 32.867 32.867 32.549 0.318 RESID 140 (V): H 8.025 8.025 8.187 -0.162 RESID 141 (M): N 124.839 124.839 126.133 -1.294 RESID 141 (M): HA 4.453 4.453 4.541 -0.088 RESID 141 (M): C 175.562 175.562 175.849 -0.287 RESID 141 (M): CA 55.349 55.349 54.769 0.580 RESID 141 (M): CB 32.993 32.993 32.780 0.213 RESID 141 (M): H 8.364 8.364 8.489 -0.125 RESID 142 (I): N 124.515 124.515 128.393 -3.878 RESID 142 (I): HA 4.428 4.428 4.253 0.175 RESID 142 (I): C 174.331 174.331 174.799 -0.468 RESID 142 (I): CA 58.404 58.404 59.568 -1.164 RESID 142 (I): CB 38.755 38.755 37.639 1.116 RESID 142 (I): H 8.093 8.093 8.374 -0.281 RESID 143 (P): HA 4.350 4.350 4.543 -0.193 RESID 143 (P): C 176.623 176.623 175.579 1.044 RESID 143 (P): CA 63.415 63.415 62.349 1.066 RESID 143 (P): CB 32.233 32.233 32.551 -0.318 RESID 144 (Q): N 121.557 121.557 121.211 0.346 RESID 144 (Q): HA 4.306 4.306 4.561 -0.255 RESID 144 (Q): C 174.751 174.751 175.231 -0.480 RESID 144 (Q): CA 55.671 55.671 55.285 0.386 RESID 144 (Q): CB 30.118 30.118 30.446 -0.328 RESID 144 (Q): H 8.392 8.392 8.458 -0.066 N HA C CA CB H RESID 27 (M): 3.959 0.273 0.578 -1.728 0.620 -0.327 RESID 28 (E): 2.365 -0.296 1.657 1.263 -1.449 0.353 RESID 29 (Q): -1.431 -0.230 -0.056 0.893 0.859 -0.167 RESID 30 (K): -5.532 0.047 0.418 -0.647 0.115 -0.138 RESID 31 (T): -1.426 -0.101 -0.061 -0.052 0.322 -0.104 RESID 32 (V): -2.331 -0.151 0.665 0.372 -0.040 -0.362 RESID 33 (I): -3.958 -0.048 0.138 0.879 0.260 -0.099 RESID 34 (P): ----- -0.179 -0.486 0.458 0.303 ----- RESID 35 (G): -2.907 ----- -0.412 0.545 ----- -0.174 RESID 36 (M): -1.306 0.071 -0.324 0.304 0.084 0.359 RESID 37 (P): ----- 0.046 0.782 -0.137 0.007 ----- RESID 38 (T): -0.859 -0.324 0.089 1.052 -0.197 -0.066 RESID 39 (V): -3.611 -0.358 0.048 1.191 -0.637 -0.547 RESID 40 (I): -2.041 0.177 -0.462 -1.423 1.532 -0.341 RESID 41 (P): ----- -0.018 ----- 0.292 0.043 ----- RESID 42 (P): ----- -0.006 0.144 -0.302 0.472 ----- RESID 43 (G): -1.542 ----- 1.011 0.796 ----- -0.179 RESID 44 (L): -0.394 -0.189 1.605 0.609 -0.665 0.346 RESID 45 (T): -0.056 -0.215 -0.548 0.580 -0.140 0.234 RESID 46 (R): -0.732 -0.310 1.106 0.241 0.411 -0.057 RESID 47 (E): -1.096 -0.106 -0.091 0.552 0.765 0.113 RESID 48 (Q): -0.308 0.013 0.824 -0.660 0.887 -0.222 RESID 49 (E): 1.535 -0.063 -1.114 -0.109 0.238 -0.066 RESID 50 (R): 0.240 -0.012 -1.062 0.024 -0.260 -0.264 RESID 51 (A): -3.453 -0.073 -0.266 0.171 -0.021 -0.472 RESID 52 (Y): -1.033 -0.131 -0.264 0.290 0.065 -0.067 RESID 53 (I): -0.323 0.228 0.688 -1.306 0.319 -0.672 RESID 54 (V): 1.898 -0.052 0.131 0.628 0.494 0.038 RESID 55 (Q): -0.283 -0.199 0.030 0.961 -0.386 0.139 RESID 56 (L): 1.038 -0.107 0.967 0.764 0.419 0.030 RESID 57 (Q): 1.656 0.132 0.510 0.583 0.766 0.647 RESID 58 (I): 0.141 -0.182 1.274 1.263 0.476 0.290 RESID 59 (E): 3.802 0.098 0.233 0.419 0.638 -0.307 RESID 60 (D): 0.444 0.094 -0.313 0.419 1.335 0.566 RESID 61 (L): -0.999 0.036 -0.180 -0.012 0.534 0.041 RESID 62 (T): 1.065 -0.142 -0.238 0.482 0.290 -0.130 RESID 63 (R): 0.441 0.025 2.068 0.345 -0.306 -0.070 RESID 64 (K): 0.861 -0.347 -0.606 1.214 0.830 0.588 RESID 65 (L): 2.866 -0.221 -0.022 -0.378 0.834 0.014 RESID 66 (R): 0.119 0.112 -0.154 -0.863 0.036 -0.308 RESID 67 (T): -0.151 -0.136 0.781 0.816 0.445 0.084 RESID 68 (G): 0.002 ----- 0.652 1.217 ----- 0.202 RESID 69 (D): 0.719 -0.162 -0.420 0.767 -0.135 0.222 RESID 70 (L): -5.794 -0.336 -0.128 0.734 -0.476 0.165 RESID 71 (G): 1.305 ----- -0.650 0.259 ----- 0.057 RESID 72 (I): -0.972 -0.037 -0.696 1.290 -0.303 -0.096 RESID 73 (P): ----- -0.056 ----- -0.119 0.101 ----- RESID 74 (P): ----- 0.014 0.091 -0.209 -0.261 ----- RESID 75 (N): -0.928 0.077 -1.728 1.304 0.084 0.193 RESID 76 (P): ----- 0.092 -0.166 -0.798 0.213 ----- RESID 77 (E): 4.100 -0.156 -0.120 1.420 1.065 0.087 RESID 78 (D): 2.679 -0.153 -0.877 0.132 -0.341 0.173 RESID 79 (R): 2.566 -0.017 -0.851 -0.295 0.474 0.711 RESID 80 (S): 1.237 0.064 -0.667 -1.079 0.253 0.610 RESID 81 (P): ----- 0.128 0.422 -0.340 0.268 ----- RESID 82 (S): -3.030 -0.050 -0.244 0.176 -0.077 0.173 RESID 83 (P): ----- -0.136 0.464 0.219 -0.331 ----- RESID 84 (E): -0.388 0.086 -0.944 0.587 0.374 -0.327 RESID 85 (P): ----- 0.054 -0.246 0.409 -0.142 ----- RESID 86 (I): -1.330 -0.271 -0.029 0.023 -0.372 0.046 RESID 87 (Y): -0.734 0.106 -0.213 -0.555 1.000 -0.448 RESID 88 (N): -0.449 -0.107 -0.703 -0.358 -0.241 -0.481 RESID 89 (S): 0.204 -0.048 0.130 -0.916 0.460 -0.454 RESID 90 (E): 1.773 -0.068 -0.203 0.449 0.737 -0.020 RESID 91 (G): -0.134 ----- 0.455 0.696 ----- 0.272 RESID 92 (K): 0.737 -0.134 1.164 1.071 -0.707 0.129 RESID 93 (R): -1.334 0.305 0.347 0.571 0.533 -0.011 RESID 94 (L): -1.286 -0.339 1.510 2.466 -0.222 0.373 RESID 95 (N): 1.999 -0.129 0.609 -0.371 -0.908 0.352 RESID 96 (T): -1.628 -0.111 -0.419 -2.506 0.125 -0.659 RESID 97 (R): 0.402 0.028 -0.314 -2.487 0.402 -0.145 RESID 98 (E): 1.950 -0.126 -1.640 -1.089 0.773 -0.273 RESID 99 (F): 1.770 0.096 -0.145 -1.427 0.320 -0.112 RESID 100 (R): 0.582 ----- -0.528 -1.407 0.370 0.140 RESID 101 (T): -1.402 0.077 -0.917 -1.553 0.642 -0.153 RESID 102 (R): 0.330 0.413 -0.432 1.091 -0.419 -0.063 RESID 103 (K): -1.124 0.072 0.125 0.447 0.484 -0.308 RESID 104 (K): -0.294 0.086 0.679 0.118 0.621 0.047 RESID 105 (L): 1.612 0.183 0.385 0.152 0.572 0.379 RESID 106 (E): -0.394 0.066 1.284 -0.054 0.650 0.441 RESID 107 (E): 3.106 -0.031 -0.885 0.601 0.318 -0.361 RESID 108 (E): 1.950 0.051 0.214 0.535 0.320 -0.183 RESID 109 (R): -1.448 -0.164 -1.081 0.637 -0.113 0.430 RESID 110 (H): 0.918 -0.020 -0.184 1.056 0.362 -0.082 RESID 111 (N): 1.281 -0.192 1.065 0.181 -0.610 -0.219 RESID 112 (L): 1.653 0.116 -0.372 0.089 0.808 0.066 RESID 113 (I): 1.427 -0.496 -1.559 1.563 1.809 -0.210 RESID 114 (T): -0.804 -0.359 -0.518 -0.420 0.417 -0.337 RESID 115 (E): 1.092 -0.214 -0.396 0.370 0.159 -0.520 RESID 116 (M): -0.116 0.045 -0.104 -2.096 -0.175 -0.066 RESID 117 (V): -2.317 -0.288 -0.413 -1.308 1.109 -0.416 RESID 118 (A): -1.411 -0.035 -0.005 -0.705 -0.434 -0.318 RESID 119 (L): 0.390 0.051 0.648 -0.348 0.532 -0.533 RESID 120 (N): -0.537 -0.134 -1.589 0.149 -1.197 0.395 RESID 121 (P): ----- 0.026 0.214 -0.065 0.051 ----- RESID 122 (D): -1.824 0.030 0.083 0.772 -0.338 -0.333 RESID 123 (F): 0.657 -0.233 -0.575 0.503 0.197 0.427 RESID 124 (K): -0.576 0.189 -1.369 -1.171 1.072 -0.653 RESID 125 (P): ----- 0.261 ----- -0.381 -0.085 ----- RESID 126 (P): ----- -0.007 -0.055 0.205 -0.029 ----- RESID 127 (A): 0.424 -0.067 -0.376 0.320 -0.019 0.017 RESID 128 (D): -2.062 -0.132 0.276 -1.519 -0.206 0.015 RESID 129 (Y): -0.082 -0.081 -0.058 -0.018 -0.364 0.109 RESID 130 (K): 1.139 -0.103 -1.257 0.579 1.133 -0.463 RESID 131 (P): ----- 0.376 ----- -0.062 -0.259 ----- RESID 132 (P): ----- -0.315 0.182 0.317 -0.200 ----- RESID 133 (A): -0.029 -0.091 0.805 0.412 0.190 -0.001 RESID 134 (T): 4.060 0.175 0.516 -0.282 1.473 -0.043 RESID 135 (R): 2.294 0.113 0.010 0.212 1.017 0.210 RESID 136 (V): -4.811 -0.002 0.284 -0.972 0.459 -0.167 RESID 137 (S): -2.008 -0.201 0.124 0.992 -0.974 -0.082 RESID 138 (D): -1.290 -0.033 0.080 -0.708 -0.028 -0.413 RESID 139 (K): 4.911 0.348 1.061 -0.591 1.203 0.083 RESID 140 (V): 1.751 -0.250 0.960 1.349 0.318 -0.162 RESID 141 (M): -1.294 -0.088 -0.287 0.580 0.213 -0.125 RESID 142 (I): -3.878 0.175 -0.468 -1.164 1.116 -0.281 RESID 143 (P): ----- -0.193 1.044 1.066 -0.318 ----- RESID 144 (Q): 0.346 -0.255 -0.480 0.386 -0.328 -0.066 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 103 Average Difference: 0.063 +/- 1.994 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 123 Average Difference: 0.031 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.729 ppm Count: 115 Average Difference: 0.013 +/- 0.732 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 119 Average Difference: -0.114 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.611 ppm Count: 114 Average Difference: -0.206 +/- 0.577 ppm DATA CS_STAT_INFO HN RMS: 0.305 ppm Count: 103 Average Difference: 0.041 +/- 0.304 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 26 (A): N 124.085 124.085 121.741 2.344 RESID 26 (A): HA 4.292 4.292 4.659 -0.367 RESID 26 (A): C 177.101 177.101 177.396 -0.295 RESID 26 (A): CA 52.921 52.921 51.635 1.286 RESID 26 (A): CB 19.426 19.426 19.863 -0.437 RESID 26 (A): H 8.498 8.498 8.498 0.000 RESID 27 (M): N 119.630 119.630 118.276 1.354 RESID 27 (M): HA 4.391 4.391 4.415 -0.024 RESID 27 (M): C 176.296 176.296 175.808 0.488 RESID 27 (M): CA 55.834 55.834 55.816 0.018 RESID 27 (M): CB 32.663 32.663 33.126 -0.463 RESID 27 (M): H 8.441 8.441 8.327 0.114 RESID 28 (E): N 122.376 122.376 117.276 5.100 RESID 28 (E): HA 4.214 4.214 4.121 0.093 RESID 28 (E): C 176.310 176.310 175.406 0.904 RESID 28 (E): CA 56.819 56.819 57.042 -0.223 RESID 28 (E): CB 30.252 30.252 27.025 3.227 RESID 28 (E): H 8.336 8.336 8.499 -0.163 RESID 29 (Q): N 122.010 122.010 118.551 3.459 RESID 29 (Q): HA 4.291 4.291 4.169 0.122 RESID 29 (Q): C 175.765 175.765 175.896 -0.131 RESID 29 (Q): CA 55.839 55.839 56.062 -0.223 RESID 29 (Q): CB 29.559 29.559 28.763 0.796 RESID 29 (Q): H 8.347 8.347 8.109 0.238 RESID 30 (K): N 123.090 123.090 126.328 -3.238 RESID 30 (K): HA 4.336 4.336 4.469 -0.133 RESID 30 (K): C 176.474 176.474 176.486 -0.012 RESID 30 (K): CA 56.391 56.391 54.861 1.530 RESID 30 (K): CB 32.993 32.993 32.867 0.126 RESID 30 (K): H 8.327 8.327 8.488 -0.161 RESID 31 (T): N 116.800 116.800 119.467 -2.667 RESID 31 (T): HA 4.273 4.273 4.249 0.024 RESID 31 (T): C 174.071 174.071 174.514 -0.443 RESID 31 (T): CA 62.103 62.103 62.862 -0.759 RESID 31 (T): CB 69.899 69.899 69.108 0.792 RESID 31 (T): H 8.160 8.160 8.441 -0.281 RESID 32 (V): N 124.108 124.108 125.993 -1.885 RESID 32 (V): HA 4.066 4.066 4.356 -0.290 RESID 32 (V): C 175.573 175.573 174.602 0.971 RESID 32 (V): CA 62.344 62.344 61.314 1.030 RESID 32 (V): CB 32.912 32.912 33.610 -0.698 RESID 32 (V): H 8.192 8.192 8.560 -0.368 RESID 33 (I): N 127.371 127.371 129.582 -2.211 RESID 33 (I): HA 4.424 4.424 4.547 -0.123 RESID 33 (I): C 174.335 174.335 174.040 0.295 RESID 33 (I): CA 58.394 58.394 57.499 0.895 RESID 33 (I): CB 38.799 38.799 38.148 0.651 RESID 33 (I): H 8.275 8.275 8.593 -0.318 RESID 34 (P): HA 4.303 4.303 4.427 -0.124 RESID 34 (P): C 177.261 177.261 178.097 -0.836 RESID 34 (P): CA 63.672 63.672 63.272 0.400 RESID 34 (P): CB 32.177 32.177 31.996 0.181 RESID 35 (G): N 109.540 109.540 110.628 -1.088 RESID 35 (G): C 173.906 173.906 174.499 -0.593 RESID 35 (G): CA 45.270 45.270 44.864 0.406 RESID 35 (G): H 8.376 8.376 8.566 -0.190 RESID 36 (M): N 120.834 120.834 121.633 -0.799 RESID 36 (M): HA 4.780 4.780 4.796 -0.016 RESID 36 (M): C 174.235 174.235 174.466 -0.231 RESID 36 (M): CA 53.258 53.258 53.236 0.022 RESID 36 (M): CB 32.734 32.734 32.621 0.113 RESID 36 (M): H 7.986 7.986 7.572 0.414 RESID 37 (P): HA 4.462 4.462 4.373 0.089 RESID 37 (P): C 176.736 176.736 176.116 0.620 RESID 37 (P): CA 63.258 63.258 63.094 0.164 RESID 37 (P): CB 32.200 32.200 31.683 0.516 RESID 38 (T): N 115.642 115.642 120.537 -4.895 RESID 38 (T): HA 4.226 4.226 4.593 -0.367 RESID 38 (T): C 174.164 174.164 174.538 -0.374 RESID 38 (T): CA 62.462 62.462 61.779 0.683 RESID 38 (T): CB 69.874 69.874 70.023 -0.149 RESID 38 (T): H 8.189 8.189 8.221 -0.032 RESID 39 (V): N 123.700 123.700 121.264 2.436 RESID 39 (V): HA 4.079 4.079 4.543 -0.464 RESID 39 (V): C 175.177 175.177 175.082 0.095 RESID 39 (V): CA 61.991 61.991 61.400 0.591 RESID 39 (V): CB 32.898 32.898 33.477 -0.579 RESID 39 (V): H 8.036 8.036 8.464 -0.428 RESID 40 (I): N 127.780 127.780 125.866 1.914 RESID 40 (I): HA 4.177 4.177 4.247 -0.070 RESID 40 (I): C 173.894 173.894 174.585 -0.691 RESID 40 (I): CA 57.911 57.911 59.000 -1.089 RESID 40 (I): CB 38.633 38.633 37.795 0.838 RESID 40 (I): H 8.236 8.236 8.213 0.023 RESID 41 (P): HA 4.491 4.491 4.532 -0.041 RESID 41 (P): CA 61.624 61.624 61.368 0.256 RESID 41 (P): CB 31.102 31.102 31.103 -0.001 RESID 42 (P): HA 4.255 4.255 4.361 -0.106 RESID 42 (P): C 177.721 177.721 177.969 -0.248 RESID 42 (P): CA 62.800 62.800 63.143 -0.343 RESID 42 (P): CB 32.355 32.355 31.839 0.516 RESID 43 (G): N 107.305 107.305 108.929 -1.624 RESID 43 (G): C 174.642 174.642 173.943 0.699 RESID 43 (G): CA 45.718 45.718 44.785 0.933 RESID 43 (G): H 8.321 8.321 8.593 -0.272 RESID 44 (L): N 120.897 120.897 121.015 -0.118 RESID 44 (L): HA 4.529 4.529 4.599 -0.070 RESID 44 (L): C 178.580 178.580 176.846 1.734 RESID 44 (L): CA 54.550 54.550 54.148 0.402 RESID 44 (L): CB 42.579 42.579 43.223 -0.644 RESID 44 (L): H 8.043 8.043 7.822 0.221 RESID 45 (T): N 113.195 113.195 112.480 0.715 RESID 45 (T): HA 4.386 4.386 4.593 -0.207 RESID 45 (T): C 175.377 175.377 175.708 -0.331 RESID 45 (T): CA 61.188 61.188 60.397 0.791 RESID 45 (T): CB 71.043 71.043 70.684 0.359 RESID 45 (T): H 8.427 8.427 8.056 0.371 RESID 46 (R): N 121.322 121.322 121.570 -0.248 RESID 46 (R): HA 4.037 4.037 4.069 -0.031 RESID 46 (R): C 179.309 179.309 178.415 0.894 RESID 46 (R): CA 59.384 59.384 59.192 0.192 RESID 46 (R): CB 29.816 29.816 29.384 0.432 RESID 46 (R): H 8.832 8.832 8.893 -0.061 RESID 47 (E): N 119.109 119.109 119.963 -0.854 RESID 47 (E): HA 4.009 4.009 4.093 -0.084 RESID 47 (E): C 178.931 178.931 179.055 -0.124 RESID 47 (E): CA 60.276 60.276 59.655 0.621 RESID 47 (E): CB 29.291 29.291 28.619 0.672 RESID 47 (E): H 8.754 8.754 8.069 0.685 RESID 48 (Q): N 119.556 119.556 120.001 -0.445 RESID 48 (Q): HA 4.066 4.066 4.067 -0.001 RESID 48 (Q): C 179.286 179.286 178.263 1.023 RESID 48 (Q): CA 58.215 58.215 58.600 -0.385 RESID 48 (Q): CB 29.667 29.667 28.372 1.295 RESID 48 (Q): H 7.711 7.711 8.265 -0.554 RESID 49 (E): N 122.227 122.227 120.846 1.381 RESID 49 (E): HA 3.873 3.873 3.961 -0.088 RESID 49 (E): C 177.879 177.879 179.098 -1.219 RESID 49 (E): CA 59.958 59.958 59.995 -0.037 RESID 49 (E): CB 29.778 29.778 29.507 0.271 RESID 49 (E): H 8.730 8.730 8.764 -0.034 RESID 50 (R): N 119.109 119.109 118.796 0.313 RESID 50 (R): HA 4.069 4.069 4.075 -0.007 RESID 50 (R): C 177.567 177.567 178.628 -1.061 RESID 50 (R): CA 58.226 58.226 58.101 0.125 RESID 50 (R): CB 29.096 29.096 29.270 -0.174 RESID 50 (R): H 7.906 7.906 8.060 -0.154 RESID 51 (A): N 119.411 119.411 123.073 -3.662 RESID 51 (A): HA 3.804 3.804 3.887 -0.083 RESID 51 (A): C 178.740 178.740 179.096 -0.356 RESID 51 (A): CA 55.235 55.235 55.055 0.180 RESID 51 (A): CB 18.259 18.259 18.327 -0.068 RESID 51 (A): H 7.956 7.956 8.460 -0.504 RESID 52 (Y): N 119.160 119.160 119.773 -0.613 RESID 52 (Y): HA 4.058 4.058 4.144 -0.086 RESID 52 (Y): C 177.367 177.367 177.596 -0.229 RESID 52 (Y): CA 61.605 61.605 61.250 0.355 RESID 52 (Y): CB 38.709 38.709 38.548 0.161 RESID 52 (Y): H 7.854 7.854 8.249 -0.395 RESID 53 (I): N 119.173 119.173 119.504 -0.331 RESID 53 (I): HA 3.602 3.602 3.267 0.335 RESID 53 (I): C 178.711 178.711 177.963 0.748 RESID 53 (I): CA 64.188 64.188 65.435 -1.247 RESID 53 (I): CB 38.314 38.314 37.903 0.411 RESID 53 (I): H 7.809 7.809 8.251 -0.442 RESID 54 (V): N 121.549 121.549 119.725 1.824 RESID 54 (V): HA 3.474 3.474 3.487 -0.013 RESID 54 (V): C 177.992 177.992 177.480 0.512 RESID 54 (V): CA 66.995 66.995 66.828 0.167 RESID 54 (V): CB 31.231 31.231 31.194 0.037 RESID 54 (V): H 8.572 8.572 8.502 0.070 RESID 55 (Q): N 119.997 119.997 120.154 -0.157 RESID 55 (Q): HA 3.701 3.701 3.864 -0.163 RESID 55 (Q): C 178.604 178.604 178.428 0.176 RESID 55 (Q): CA 60.195 60.195 59.407 0.787 RESID 55 (Q): CB 28.142 28.142 28.505 -0.362 RESID 55 (Q): H 8.183 8.183 7.826 0.357 RESID 56 (L): N 119.605 119.605 118.657 0.948 RESID 56 (L): HA 3.946 3.946 3.865 0.081 RESID 56 (L): C 180.439 180.439 179.364 1.075 RESID 56 (L): CA 58.235 58.235 57.540 0.695 RESID 56 (L): CB 41.849 41.849 41.441 0.408 RESID 56 (L): H 7.586 7.586 7.669 -0.083 RESID 57 (Q): N 120.332 120.332 118.621 1.711 RESID 57 (Q): HA 4.109 4.109 3.980 0.129 RESID 57 (Q): C 179.166 179.166 178.713 0.453 RESID 57 (Q): CA 59.390 59.390 58.784 0.606 RESID 57 (Q): CB 29.490 29.490 28.666 0.824 RESID 57 (Q): H 8.046 8.046 7.401 0.645 RESID 58 (I): N 120.945 120.945 120.773 0.172 RESID 58 (I): HA 3.405 3.405 3.606 -0.201 RESID 58 (I): C 179.368 179.368 177.986 1.382 RESID 58 (I): CA 67.066 67.066 65.910 1.156 RESID 58 (I): CB 38.256 38.256 37.806 0.450 RESID 58 (I): H 8.778 8.778 8.420 0.358 RESID 59 (E): N 122.689 122.689 119.216 3.473 RESID 59 (E): HA 4.047 4.047 3.954 0.093 RESID 59 (E): C 178.901 178.901 178.644 0.257 RESID 59 (E): CA 59.864 59.864 59.566 0.298 RESID 59 (E): CB 29.536 29.536 28.983 0.553 RESID 59 (E): H 8.305 8.305 8.468 -0.163 RESID 60 (D): N 121.505 121.505 121.431 0.074 RESID 60 (D): HA 4.437 4.437 4.375 0.062 RESID 60 (D): C 178.312 178.312 178.665 -0.353 RESID 60 (D): CA 58.115 58.115 57.214 0.901 RESID 60 (D): CB 42.248 42.248 41.059 1.189 RESID 60 (D): H 8.142 8.142 7.798 0.344 RESID 61 (L): N 118.666 118.666 119.767 -1.101 RESID 61 (L): HA 3.925 3.925 3.893 0.032 RESID 61 (L): C 178.866 178.866 179.006 -0.140 RESID 61 (L): CA 58.302 58.302 58.168 0.134 RESID 61 (L): CB 42.610 42.610 41.912 0.698 RESID 61 (L): H 8.425 8.425 8.527 -0.102 RESID 62 (T): N 115.786 115.786 114.433 1.353 RESID 62 (T): HA 3.771 3.771 4.027 -0.256 RESID 62 (T): C 175.988 175.988 176.541 -0.553 RESID 62 (T): CA 67.649 67.649 66.550 1.099 RESID 62 (T): CB 68.848 68.848 68.296 0.552 RESID 62 (T): H 8.340 8.340 8.393 -0.053 RESID 63 (R): N 122.111 122.111 121.999 0.112 RESID 63 (R): HA 3.989 3.989 3.957 0.032 RESID 63 (R): C 179.715 179.715 177.909 1.806 RESID 63 (R): CA 60.086 60.086 59.913 0.173 RESID 63 (R): CB 29.811 29.811 30.204 -0.393 RESID 63 (R): H 8.024 8.024 8.600 -0.576 RESID 64 (K): N 120.824 120.824 120.193 0.631 RESID 64 (K): HA 3.854 3.854 4.177 -0.323 RESID 64 (K): C 178.707 178.707 179.179 -0.472 RESID 64 (K): CA 60.555 60.555 59.426 1.129 RESID 64 (K): CB 33.178 33.178 32.365 0.813 RESID 64 (K): H 8.130 8.130 7.638 0.492 RESID 65 (L): N 118.497 118.497 115.250 3.247 RESID 65 (L): HA 3.969 3.969 4.220 -0.251 RESID 65 (L): C 179.023 179.023 179.053 -0.030 RESID 65 (L): CA 57.281 57.281 57.585 -0.304 RESID 65 (L): CB 42.390 42.390 41.547 0.843 RESID 65 (L): H 8.108 8.108 7.920 0.188 RESID 66 (R): N 119.000 119.000 119.124 -0.124 RESID 66 (R): HA 4.214 4.214 4.192 0.022 RESID 66 (R): C 178.064 178.064 178.667 -0.603 RESID 66 (R): CA 58.224 58.224 59.251 -1.027 RESID 66 (R): CB 30.623 30.623 30.783 -0.160 RESID 66 (R): H 8.102 8.102 8.434 -0.332 RESID 67 (T): N 109.849 109.849 107.479 2.370 RESID 67 (T): HA 4.313 4.313 4.360 -0.047 RESID 67 (T): C 175.834 175.834 176.149 -0.315 RESID 67 (T): CA 62.681 62.681 62.723 -0.042 RESID 67 (T): CB 70.768 70.768 70.259 0.509 RESID 67 (T): H 7.956 7.956 8.048 -0.092 RESID 68 (G): N 110.673 110.673 111.399 -0.726 RESID 68 (G): C 173.968 173.968 173.391 0.577 RESID 68 (G): CA 46.030 46.030 45.095 0.935 RESID 68 (G): H 8.016 8.016 8.123 -0.107 RESID 69 (D): N 121.490 121.490 120.713 0.777 RESID 69 (D): HA 4.655 4.655 4.812 -0.157 RESID 69 (D): C 175.983 175.983 176.221 -0.238 RESID 69 (D): CA 53.855 53.855 53.362 0.493 RESID 69 (D): CB 40.646 40.646 41.049 -0.403 RESID 69 (D): H 8.048 8.048 7.750 0.298 RESID 70 (L): N 120.838 120.838 125.178 -4.340 RESID 70 (L): HA 4.139 4.139 4.459 -0.320 RESID 70 (L): C 177.530 177.530 177.644 -0.114 RESID 70 (L): CA 55.280 55.280 55.241 0.039 RESID 70 (L): CB 42.136 42.136 42.398 -0.262 RESID 70 (L): H 7.988 7.988 8.126 -0.138 RESID 71 (G): N 108.059 108.059 107.138 0.921 RESID 71 (G): C 173.936 173.936 174.774 -0.838 RESID 71 (G): CA 45.558 45.558 45.555 0.003 RESID 71 (G): H 8.341 8.341 8.218 0.123 RESID 72 (I): N 121.037 121.037 121.387 -0.350 RESID 72 (I): HA 4.394 4.394 4.405 -0.011 RESID 72 (I): C 174.227 174.227 174.260 -0.033 RESID 72 (I): CA 58.539 58.539 58.121 0.418 RESID 72 (I): CB 38.810 38.810 38.613 0.197 RESID 72 (I): H 7.793 7.793 7.855 -0.062 RESID 73 (P): HA 4.622 4.622 4.853 -0.231 RESID 73 (P): CA 61.640 61.640 61.766 -0.126 RESID 73 (P): CB 31.104 31.104 31.214 -0.110 RESID 74 (P): HA 4.372 4.372 4.541 -0.169 RESID 74 (P): C 176.423 176.423 175.812 0.611 RESID 74 (P): CA 63.041 63.041 62.679 0.362 RESID 74 (P): CB 32.030 32.030 32.546 -0.516 RESID 75 (N): N 119.550 119.550 120.538 -0.988 RESID 75 (N): HA 4.929 4.929 4.803 0.126 RESID 75 (N): C 174.066 174.066 175.425 -1.359 RESID 75 (N): CA 51.151 51.151 51.672 -0.521 RESID 75 (N): CB 38.924 38.924 38.608 0.316 RESID 75 (N): H 8.422 8.422 8.613 -0.191 RESID 76 (P): HA 4.293 4.293 4.258 0.035 RESID 76 (P): C 177.322 177.322 177.271 0.051 RESID 76 (P): CA 64.384 64.384 64.654 -0.270 RESID 76 (P): CB 32.236 32.236 32.024 0.212 RESID 77 (E): N 118.523 118.523 115.835 2.688 RESID 77 (E): HA 4.176 4.176 4.232 -0.056 RESID 77 (E): C 176.403 176.403 177.418 -1.015 RESID 77 (E): CA 56.977 56.977 57.552 -0.575 RESID 77 (E): CB 29.860 29.860 28.487 1.373 RESID 77 (E): H 8.426 8.426 8.582 -0.156 RESID 78 (D): N 120.581 120.581 119.231 1.350 RESID 78 (D): HA 4.543 4.543 4.530 0.013 RESID 78 (D): C 176.085 176.085 177.046 -0.961 RESID 78 (D): CA 54.544 54.544 55.923 -1.379 RESID 78 (D): CB 41.239 41.239 41.720 -0.481 RESID 78 (D): H 7.941 7.941 7.803 0.138 RESID 79 (R): N 121.043 121.043 115.277 5.766 RESID 79 (R): HA 4.325 4.325 4.016 0.309 RESID 79 (R): C 176.123 176.123 176.330 -0.207 RESID 79 (R): CA 55.927 55.927 58.379 -2.452 RESID 79 (R): CB 30.650 30.650 28.667 1.983 RESID 79 (R): H 8.066 8.066 7.526 0.540 RESID 80 (S): N 118.338 118.338 117.196 1.142 RESID 80 (S): HA 4.672 4.672 4.873 -0.201 RESID 80 (S): C 172.577 172.577 172.406 0.171 RESID 80 (S): CA 56.564 56.564 55.987 0.577 RESID 80 (S): CB 63.415 63.415 64.701 -1.286 RESID 80 (S): H 8.281 8.281 8.089 0.192 RESID 81 (P): HA 4.420 4.420 4.452 -0.032 RESID 81 (P): C 176.727 176.727 176.363 0.364 RESID 81 (P): CA 63.263 63.263 63.300 -0.037 RESID 81 (P): CB 32.052 32.052 32.271 -0.219 RESID 82 (S): N 117.341 117.341 117.498 -0.157 RESID 82 (S): HA 4.693 4.693 4.484 0.209 RESID 82 (S): C 172.803 172.803 173.464 -0.661 RESID 82 (S): CA 56.288 56.288 57.727 -1.439 RESID 82 (S): CB 63.500 63.500 63.037 0.463 RESID 82 (S): H 8.280 8.280 8.206 0.074 RESID 83 (P): HA 4.311 4.311 4.300 0.011 RESID 83 (P): C 176.273 176.273 176.717 -0.444 RESID 83 (P): CA 63.115 63.115 63.335 -0.220 RESID 83 (P): CB 32.099 32.099 32.188 -0.089 RESID 84 (E): N 122.213 122.213 125.213 -3.000 RESID 84 (E): HA 4.493 4.493 4.234 0.259 RESID 84 (E): C 174.546 174.546 174.897 -0.351 RESID 84 (E): CA 54.529 54.529 55.010 -0.481 RESID 84 (E): CB 29.938 29.938 30.171 -0.233 RESID 84 (E): H 8.230 8.230 8.544 -0.314 RESID 85 (P): HA 4.415 4.415 4.427 -0.012 RESID 85 (P): C 176.024 176.024 175.870 0.154 RESID 85 (P): CA 63.242 63.242 62.681 0.561 RESID 85 (P): CB 32.189 32.189 32.158 0.031 RESID 86 (I): N 120.281 120.281 120.325 -0.044 RESID 86 (I): HA 4.062 4.062 4.217 -0.155 RESID 86 (I): C 175.419 175.419 176.229 -0.810 RESID 86 (I): CA 61.029 61.029 60.702 0.327 RESID 86 (I): CB 39.258 39.258 39.139 0.119 RESID 86 (I): H 7.980 7.980 7.992 -0.012 RESID 87 (Y): N 123.089 123.089 125.454 -2.365 RESID 87 (Y): HA 4.817 4.817 4.567 0.250 RESID 87 (Y): C 175.920 175.920 176.164 -0.244 RESID 87 (Y): CA 57.197 57.197 58.572 -1.375 RESID 87 (Y): CB 40.178 40.178 38.891 1.288 RESID 87 (Y): H 8.194 8.194 8.490 -0.296 RESID 88 (N): N 120.117 120.117 121.363 -1.246 RESID 88 (N): HA 4.745 4.745 4.745 -0.000 RESID 88 (N): C 176.275 176.275 176.717 -0.442 RESID 88 (N): CA 52.286 52.286 53.516 -1.230 RESID 88 (N): CB 39.082 39.082 39.051 0.031 RESID 88 (N): H 8.386 8.386 8.824 -0.438 RESID 89 (S): N 115.826 115.826 115.945 -0.119 RESID 89 (S): HA 4.248 4.248 4.263 -0.015 RESID 89 (S): C 175.066 175.066 174.589 0.477 RESID 89 (S): CA 60.012 60.012 60.776 -0.764 RESID 89 (S): CB 63.400 63.400 63.023 0.377 RESID 89 (S): H 8.371 8.371 8.780 -0.409 RESID 90 (E): N 121.062 121.062 119.576 1.486 RESID 90 (E): HA 4.278 4.278 4.337 -0.059 RESID 90 (E): C 176.936 176.936 176.920 0.016 RESID 90 (E): CA 56.781 56.781 56.041 0.740 RESID 90 (E): CB 30.063 30.063 28.904 1.159 RESID 90 (E): H 8.018 8.018 8.000 0.018 RESID 91 (G): N 108.499 108.499 109.430 -0.931 RESID 91 (G): C 174.115 174.115 173.441 0.674 RESID 91 (G): CA 45.744 45.744 45.163 0.581 RESID 91 (G): H 8.199 8.199 8.165 0.034 RESID 92 (K): N 120.638 120.638 120.385 0.253 RESID 92 (K): HA 4.309 4.309 4.530 -0.221 RESID 92 (K): C 176.453 176.453 174.805 1.648 RESID 92 (K): CA 55.856 55.856 54.706 1.150 RESID 92 (K): CB 33.109 33.109 34.648 -1.539 RESID 92 (K): H 7.956 7.956 7.527 0.429 RESID 93 (R): N 122.999 122.999 127.670 -4.671 RESID 93 (R): HA 4.191 4.191 4.138 0.053 RESID 93 (R): C 176.325 176.325 175.167 1.158 RESID 93 (R): CA 56.382 56.382 55.438 0.944 RESID 93 (R): CB 30.656 30.656 30.803 -0.147 RESID 93 (R): H 8.403 8.403 8.616 -0.213 RESID 94 (L): N 124.100 124.100 123.153 0.947 RESID 94 (L): HA 4.263 4.263 4.583 -0.320 RESID 94 (L): C 176.993 176.993 175.741 1.252 RESID 94 (L): CA 55.034 55.034 53.417 1.617 RESID 94 (L): CB 42.941 42.941 43.304 -0.363 RESID 94 (L): H 8.283 8.283 8.089 0.194 RESID 95 (N): N 119.593 119.593 117.334 2.259 RESID 95 (N): HA 4.747 4.747 4.682 0.065 RESID 95 (N): C 175.598 175.598 174.655 0.943 RESID 95 (N): CA 52.680 52.680 53.794 -1.114 RESID 95 (N): CB 38.723 38.723 38.896 -0.173 RESID 95 (N): H 8.460 8.460 8.198 0.262 RESID 96 (T): N 114.100 114.100 116.214 -2.114 RESID 96 (T): HA 4.226 4.226 4.275 -0.049 RESID 96 (T): C 175.186 175.186 176.155 -0.969 RESID 96 (T): CA 62.203 62.203 64.857 -2.654 RESID 96 (T): CB 69.880 69.880 69.367 0.513 RESID 96 (T): H 8.031 8.031 8.702 -0.671 RESID 97 (R): N 122.587 122.587 121.625 0.962 RESID 97 (R): HA 4.113 4.113 4.237 -0.124 RESID 97 (R): C 177.938 177.938 178.698 -0.760 RESID 97 (R): CA 58.412 58.412 60.203 -1.791 RESID 97 (R): CB 30.297 30.297 29.585 0.712 RESID 97 (R): H 8.502 8.502 8.466 0.036 RESID 98 (E): N 121.548 121.548 119.075 2.473 RESID 98 (E): HA 4.017 4.017 4.099 -0.082 RESID 98 (E): C 177.113 177.113 178.558 -1.445 RESID 98 (E): CA 58.680 58.680 59.843 -1.163 RESID 98 (E): CB 29.666 29.666 28.771 0.895 RESID 98 (E): H 8.517 8.517 8.665 -0.148 RESID 99 (F): N 121.388 121.388 119.032 2.356 RESID 99 (F): HA 4.322 4.322 4.244 0.078 RESID 99 (F): C 177.070 177.070 177.050 0.020 RESID 99 (F): CA 60.075 60.075 61.258 -1.183 RESID 99 (F): CB 39.486 39.486 39.079 0.407 RESID 99 (F): H 8.176 8.176 8.226 -0.050 RESID 100 (R): N 120.211 120.211 119.539 0.672 RESID 100 (R): C 178.159 178.159 178.451 -0.292 RESID 100 (R): CA 58.533 58.533 60.012 -1.479 RESID 100 (R): CB 30.588 30.588 30.236 0.352 RESID 100 (R): H 8.377 8.377 7.941 0.436 RESID 101 (T): N 115.416 115.416 115.785 -0.369 RESID 101 (T): HA 4.022 4.022 4.049 -0.027 RESID 101 (T): C 175.301 175.301 176.406 -1.105 RESID 101 (T): CA 65.141 65.141 66.821 -1.680 RESID 101 (T): CB 69.305 69.305 68.598 0.707 RESID 101 (T): H 7.992 7.992 7.934 0.058 RESID 102 (R): N 122.212 122.212 121.523 0.689 RESID 102 (R): HA 4.307 4.307 3.987 0.320 RESID 102 (R): C 177.644 177.644 178.114 -0.470 RESID 102 (R): CA 60.611 60.611 59.322 1.288 RESID 102 (R): CB 29.808 29.808 30.420 -0.612 RESID 102 (R): H 8.369 8.369 8.400 -0.031 RESID 103 (K): N 117.591 117.591 119.742 -2.151 RESID 103 (K): HA 3.960 3.960 4.083 -0.123 RESID 103 (K): C 178.913 178.913 178.559 0.354 RESID 103 (K): CA 59.050 59.050 58.392 0.659 RESID 103 (K): CB 32.141 32.141 31.317 0.824 RESID 103 (K): H 7.941 7.941 7.942 -0.001 RESID 104 (K): N 119.769 119.769 119.911 -0.142 RESID 104 (K): HA 4.146 4.146 4.016 0.130 RESID 104 (K): C 179.377 179.377 178.729 0.648 RESID 104 (K): CA 58.979 58.979 58.818 0.161 RESID 104 (K): CB 32.191 32.191 31.655 0.536 RESID 104 (K): H 7.615 7.615 7.367 0.248 RESID 105 (L): N 120.500 120.500 118.914 1.586 RESID 105 (L): HA 4.117 4.117 3.937 0.180 RESID 105 (L): C 179.481 179.481 178.989 0.492 RESID 105 (L): CA 58.261 58.261 58.105 0.156 RESID 105 (L): CB 42.004 42.004 41.598 0.406 RESID 105 (L): H 8.057 8.057 7.803 0.254 RESID 106 (E): N 118.803 118.803 118.716 0.087 RESID 106 (E): HA 3.989 3.989 3.964 0.025 RESID 106 (E): C 180.577 180.577 179.248 1.329 RESID 106 (E): CA 59.810 59.810 59.762 0.048 RESID 106 (E): CB 30.009 30.009 29.203 0.806 RESID 106 (E): H 8.652 8.652 7.892 0.760 RESID 107 (E): N 122.396 122.396 119.180 3.216 RESID 107 (E): HA 4.106 4.106 4.181 -0.075 RESID 107 (E): C 178.457 178.457 179.245 -0.788 RESID 107 (E): CA 59.826 59.826 59.194 0.632 RESID 107 (E): CB 29.562 29.562 29.156 0.406 RESID 107 (E): H 8.281 8.281 8.426 -0.145 RESID 108 (E): N 120.976 120.976 119.263 1.713 RESID 108 (E): HA 4.092 4.092 4.093 -0.001 RESID 108 (E): C 179.343 179.343 179.020 0.323 RESID 108 (E): CA 59.696 59.696 58.899 0.797 RESID 108 (E): CB 29.570 29.570 29.322 0.248 RESID 108 (E): H 8.321 8.321 8.064 0.257 RESID 109 (R): N 118.559 118.559 120.312 -1.753 RESID 109 (R): HA 3.792 3.792 3.936 -0.144 RESID 109 (R): C 177.178 177.178 178.202 -1.024 RESID 109 (R): CA 60.483 60.483 59.895 0.588 RESID 109 (R): CB 30.149 30.149 30.286 -0.137 RESID 109 (R): H 8.594 8.594 8.380 0.214 RESID 110 (H): N 119.632 119.632 118.283 1.349 RESID 110 (H): HA 4.341 4.341 4.360 -0.019 RESID 110 (H): C 177.578 177.578 177.419 0.159 RESID 110 (H): CA 60.617 60.617 59.159 1.458 RESID 110 (H): CB 30.509 30.509 30.062 0.447 RESID 110 (H): H 8.465 8.465 8.747 -0.282 RESID 111 (N): N 119.587 119.587 118.271 1.316 RESID 111 (N): HA 4.278 4.278 4.354 -0.076 RESID 111 (N): C 178.630 178.630 177.717 0.913 RESID 111 (N): CA 56.281 56.281 56.465 -0.184 RESID 111 (N): CB 37.695 37.695 38.386 -0.691 RESID 111 (N): H 8.323 8.323 8.001 0.322 RESID 112 (L): N 122.320 122.320 120.563 1.757 RESID 112 (L): HA 4.116 4.116 4.002 0.114 RESID 112 (L): C 178.539 178.539 178.778 -0.239 RESID 112 (L): CA 57.979 57.979 57.797 0.182 RESID 112 (L): CB 42.594 42.594 41.776 0.818 RESID 112 (L): H 7.966 7.966 7.667 0.299 RESID 113 (I): N 121.495 121.495 120.464 1.031 RESID 113 (I): HA 3.236 3.236 3.691 -0.455 RESID 113 (I): C 176.959 176.959 178.354 -1.395 RESID 113 (I): CA 66.054 66.054 64.615 1.439 RESID 113 (I): CB 37.603 37.603 36.162 1.441 RESID 113 (I): H 8.472 8.472 8.704 -0.232 RESID 114 (T): N 115.066 115.066 115.758 -0.692 RESID 114 (T): HA 3.718 3.718 4.016 -0.298 RESID 114 (T): C 176.559 176.559 176.475 0.084 RESID 114 (T): CA 66.700 66.700 67.482 -0.782 RESID 114 (T): CB 68.759 68.759 68.256 0.503 RESID 114 (T): H 8.075 8.075 8.247 -0.172 RESID 115 (E): N 123.259 123.259 121.866 1.393 RESID 115 (E): HA 3.932 3.932 4.035 -0.103 RESID 115 (E): C 178.191 178.191 178.450 -0.259 RESID 115 (E): CA 59.340 59.340 59.117 0.223 RESID 115 (E): CB 29.399 29.399 29.625 -0.226 RESID 115 (E): H 7.368 7.368 7.424 -0.056 RESID 116 (M): N 119.844 119.844 119.933 -0.089 RESID 116 (M): HA 4.014 4.014 3.961 0.053 RESID 116 (M): C 177.888 177.888 178.097 -0.209 RESID 116 (M): CA 57.183 57.183 57.007 0.176 RESID 116 (M): CB 32.126 32.126 31.513 0.613 RESID 116 (M): H 8.373 8.373 8.418 -0.045 RESID 117 (V): N 117.572 117.572 119.009 -1.437 RESID 117 (V): HA 3.896 3.896 4.147 -0.251 RESID 117 (V): C 177.567 177.567 178.191 -0.624 RESID 117 (V): CA 64.870 64.870 66.459 -1.589 RESID 117 (V): CB 32.002 32.002 30.679 1.323 RESID 117 (V): H 8.279 8.279 8.516 -0.237 RESID 118 (A): N 120.560 120.560 121.742 -1.182 RESID 118 (A): HA 4.136 4.136 4.155 -0.019 RESID 118 (A): C 179.595 179.595 179.555 0.040 RESID 118 (A): CA 54.103 54.103 54.754 -0.651 RESID 118 (A): CB 18.250 18.250 18.658 -0.408 RESID 118 (A): H 7.074 7.074 7.299 -0.225 RESID 119 (L): N 117.987 117.987 118.518 -0.531 RESID 119 (L): HA 4.140 4.140 4.102 0.038 RESID 119 (L): C 177.863 177.863 177.748 0.115 RESID 119 (L): CA 56.672 56.672 56.658 0.014 RESID 119 (L): CB 43.234 43.234 42.631 0.603 RESID 119 (L): H 7.525 7.525 8.059 -0.534 RESID 120 (N): N 115.338 115.338 115.365 -0.027 RESID 120 (N): HA 5.018 5.018 5.135 -0.117 RESID 120 (N): C 172.510 172.510 173.863 -1.353 RESID 120 (N): CA 50.101 50.101 50.210 -0.109 RESID 120 (N): CB 39.305 39.305 39.938 -0.633 RESID 120 (N): H 8.467 8.467 8.148 0.319 RESID 121 (P): HA 4.656 4.656 4.486 0.170 RESID 121 (P): C 177.020 177.020 176.784 0.236 RESID 121 (P): CA 64.298 64.298 64.466 -0.168 RESID 121 (P): CB 32.299 32.299 32.267 0.032 RESID 122 (D): N 115.744 115.744 117.440 -1.696 RESID 122 (D): HA 4.669 4.669 4.616 0.053 RESID 122 (D): C 176.004 176.004 176.156 -0.152 RESID 122 (D): CA 54.366 54.366 53.751 0.616 RESID 122 (D): CB 41.324 41.324 41.245 0.079 RESID 122 (D): H 7.600 7.600 7.929 -0.329 RESID 123 (F): N 122.722 122.722 121.531 1.191 RESID 123 (F): HA 4.135 4.135 4.373 -0.238 RESID 123 (F): C 173.954 173.954 174.762 -0.808 RESID 123 (F): CA 58.993 58.993 58.879 0.114 RESID 123 (F): CB 39.596 39.596 39.551 0.045 RESID 123 (F): H 7.940 7.940 7.485 0.455 RESID 124 (K): N 129.400 129.400 128.684 0.716 RESID 124 (K): HA 4.559 4.559 4.375 0.184 RESID 124 (K): C 172.622 172.622 173.679 -1.057 RESID 124 (K): CA 51.815 51.815 51.810 0.005 RESID 124 (K): CB 32.581 32.581 31.869 0.712 RESID 124 (K): H 7.602 7.602 8.105 -0.503 RESID 125 (P): HA 4.089 4.089 4.133 -0.044 RESID 125 (P): CA 60.996 60.996 61.407 -0.411 RESID 125 (P): CB 31.067 31.067 30.945 0.122 RESID 126 (P): HA 4.374 4.374 4.389 -0.015 RESID 126 (P): C 177.630 177.630 177.954 -0.324 RESID 126 (P): CA 62.813 62.813 62.719 0.094 RESID 126 (P): CB 32.321 32.321 32.278 0.043 RESID 127 (A): N 123.830 123.830 123.573 0.257 RESID 127 (A): HA 4.058 4.058 4.071 -0.013 RESID 127 (A): C 177.641 177.641 178.553 -0.912 RESID 127 (A): CA 54.602 54.602 54.560 0.042 RESID 127 (A): CB 18.849 18.849 18.787 0.062 RESID 127 (A): H 8.630 8.630 8.519 0.111 RESID 128 (D): N 112.924 112.924 116.163 -3.239 RESID 128 (D): HA 4.451 4.451 4.620 -0.169 RESID 128 (D): C 175.724 175.724 175.375 0.349 RESID 128 (D): CA 53.604 53.604 53.838 -0.234 RESID 128 (D): CB 40.418 40.418 40.818 -0.400 RESID 128 (D): H 8.335 8.335 8.192 0.143 RESID 129 (Y): N 121.114 121.114 122.023 -0.909 RESID 129 (Y): HA 4.362 4.362 4.344 0.018 RESID 129 (Y): C 174.190 174.190 174.428 -0.238 RESID 129 (Y): CA 58.412 58.412 59.226 -0.814 RESID 129 (Y): CB 39.059 39.059 38.853 0.206 RESID 129 (Y): H 7.600 7.600 7.602 -0.002 RESID 130 (K): N 129.875 129.875 128.582 1.293 RESID 130 (K): HA 4.318 4.318 4.352 -0.034 RESID 130 (K): C 172.314 172.314 173.875 -1.561 RESID 130 (K): CA 52.570 52.570 52.196 0.374 RESID 130 (K): CB 33.663 33.663 33.039 0.624 RESID 130 (K): H 7.695 7.695 7.941 -0.246 RESID 131 (P): HA 4.277 4.277 4.238 0.039 RESID 131 (P): CA 61.058 61.058 60.883 0.175 RESID 131 (P): CB 30.852 30.852 30.869 -0.017 RESID 132 (P): HA 4.244 4.244 4.306 -0.062 RESID 132 (P): C 176.459 176.459 177.752 -1.293 RESID 132 (P): CA 62.874 62.874 63.758 -0.884 RESID 132 (P): CB 32.047 32.047 31.805 0.242 RESID 133 (A): N 124.170 124.170 125.268 -1.098 RESID 133 (A): HA 4.250 4.250 3.980 0.270 RESID 133 (A): C 177.870 177.870 176.981 0.889 RESID 133 (A): CA 52.508 52.508 52.981 -0.473 RESID 133 (A): CB 19.303 19.303 17.886 1.417 RESID 133 (A): H 8.311 8.311 8.635 -0.324 RESID 134 (T): N 113.807 113.807 109.063 4.744 RESID 134 (T): HA 4.228 4.228 3.713 0.515 RESID 134 (T): C 174.282 174.282 173.630 0.652 RESID 134 (T): CA 62.127 62.127 63.801 -1.674 RESID 134 (T): CB 69.870 69.870 67.439 2.431 RESID 134 (T): H 8.019 8.019 8.041 -0.022 RESID 135 (R): N 124.165 124.165 121.870 2.295 RESID 135 (R): HA 4.349 4.349 4.436 -0.087 RESID 135 (R): C 176.217 176.217 175.072 1.145 RESID 135 (R): CA 55.993 55.993 55.677 0.316 RESID 135 (R): CB 30.992 30.992 31.145 -0.153 RESID 135 (R): H 8.300 8.300 7.703 0.597 RESID 136 (V): N 122.157 122.157 127.782 -5.625 RESID 136 (V): HA 4.070 4.070 4.414 -0.344 RESID 136 (V): C 176.180 176.180 175.295 0.885 RESID 136 (V): CA 61.937 61.937 61.681 0.256 RESID 136 (V): CB 32.747 32.747 32.513 0.235 RESID 136 (V): H 8.233 8.233 8.632 -0.399 RESID 137 (S): N 118.837 118.837 120.393 -1.556 RESID 137 (S): HA 4.416 4.416 4.494 -0.078 RESID 137 (S): C 174.258 174.258 175.139 -0.881 RESID 137 (S): CA 58.341 58.341 58.754 -0.413 RESID 137 (S): CB 63.900 63.900 64.267 -0.367 RESID 137 (S): H 8.264 8.264 8.610 -0.346 RESID 138 (D): N 122.871 122.871 121.778 1.093 RESID 138 (D): HA 4.537 4.537 4.516 0.021 RESID 138 (D): C 176.053 176.053 176.898 -0.845 RESID 138 (D): CA 54.489 54.489 56.015 -1.526 RESID 138 (D): CB 41.148 41.148 41.009 0.139 RESID 138 (D): H 8.249 8.249 8.569 -0.320 RESID 139 (K): N 120.944 120.944 118.663 2.281 RESID 139 (K): HA 4.260 4.260 4.232 0.028 RESID 139 (K): C 176.343 176.343 176.536 -0.193 RESID 139 (K): CA 56.261 56.261 57.461 -1.200 RESID 139 (K): CB 33.077 33.077 33.031 0.047 RESID 139 (K): H 8.084 8.084 7.899 0.185 RESID 140 (V): N 121.670 121.670 119.648 2.022 RESID 140 (V): HA 4.012 4.012 4.207 -0.195 RESID 140 (V): C 175.842 175.842 174.843 0.999 RESID 140 (V): CA 62.442 62.442 61.193 1.249 RESID 140 (V): CB 32.867 32.867 32.760 0.108 RESID 140 (V): H 8.025 8.025 8.078 -0.053 RESID 141 (M): N 124.839 124.839 127.511 -2.672 RESID 141 (M): HA 4.453 4.453 4.629 -0.176 RESID 141 (M): C 175.562 175.562 175.283 0.279 RESID 141 (M): CA 55.349 55.349 55.118 0.230 RESID 141 (M): CB 32.993 32.993 32.444 0.549 RESID 141 (M): H 8.364 8.364 8.539 -0.175 RESID 142 (I): N 124.515 124.515 129.462 -4.947 RESID 142 (I): HA 4.428 4.428 4.401 0.027 RESID 142 (I): C 174.331 174.331 174.227 0.104 RESID 142 (I): CA 58.404 58.404 58.096 0.308 RESID 142 (I): CB 38.755 38.755 38.431 0.324 RESID 142 (I): H 8.093 8.093 8.089 0.004 RESID 143 (P): HA 4.350 4.350 4.453 -0.103 RESID 143 (P): C 176.623 176.623 175.801 0.822 RESID 143 (P): CA 63.415 63.415 62.743 0.672 RESID 143 (P): CB 32.233 32.233 31.998 0.235 RESID 144 (Q): N 121.557 121.557 121.654 -0.097 RESID 144 (Q): HA 4.306 4.306 4.568 -0.262 RESID 144 (Q): C 174.751 174.751 175.013 -0.262 RESID 144 (Q): CA 55.671 55.671 55.590 0.081 RESID 144 (Q): CB 30.118 30.118 31.246 -1.128 RESID 144 (Q): H 8.392 8.392 8.479 -0.087 N HA C CA CB H RESID 27 (M): 1.354 -0.024 0.488 0.018 -0.463 0.114 RESID 28 (E): 5.100 0.093 0.904 -0.223 3.227 -0.163 RESID 29 (Q): 3.459 0.122 -0.131 -0.223 0.796 0.238 RESID 30 (K): -3.238 -0.133 -0.012 1.530 0.126 -0.161 RESID 31 (T): -2.667 0.024 -0.443 -0.759 0.792 -0.281 RESID 32 (V): -1.885 -0.290 0.971 1.030 -0.698 -0.368 RESID 33 (I): -2.211 -0.123 0.295 0.895 0.651 -0.318 RESID 34 (P): ----- -0.124 -0.836 0.400 0.181 ----- RESID 35 (G): -1.088 ----- -0.593 0.406 ----- -0.190 RESID 36 (M): -0.799 -0.016 -0.231 0.022 0.113 0.414 RESID 37 (P): ----- 0.089 0.620 0.164 0.516 ----- RESID 38 (T): -4.895 -0.367 -0.374 0.683 -0.149 -0.032 RESID 39 (V): 2.436 -0.464 0.095 0.591 -0.579 -0.428 RESID 40 (I): 1.914 -0.070 -0.691 -1.089 0.838 0.023 RESID 41 (P): ----- -0.041 ----- 0.256 -0.001 ----- RESID 42 (P): ----- -0.106 -0.248 -0.343 0.516 ----- RESID 43 (G): -1.624 ----- 0.699 0.933 ----- -0.272 RESID 44 (L): -0.118 -0.070 1.734 0.402 -0.644 0.221 RESID 45 (T): 0.715 -0.207 -0.331 0.791 0.359 0.371 RESID 46 (R): -0.248 -0.031 0.894 0.192 0.432 -0.061 RESID 47 (E): -0.854 -0.084 -0.124 0.621 0.672 0.685 RESID 48 (Q): -0.445 -0.001 1.023 -0.385 1.295 -0.554 RESID 49 (E): 1.381 -0.088 -1.219 -0.037 0.271 -0.034 RESID 50 (R): 0.313 -0.007 -1.061 0.125 -0.174 -0.154 RESID 51 (A): -3.662 -0.083 -0.356 0.180 -0.068 -0.504 RESID 52 (Y): -0.613 -0.086 -0.229 0.355 0.161 -0.395 RESID 53 (I): -0.331 0.335 0.748 -1.247 0.411 -0.442 RESID 54 (V): 1.824 -0.013 0.512 0.167 0.037 0.070 RESID 55 (Q): -0.157 -0.163 0.176 0.787 -0.362 0.357 RESID 56 (L): 0.948 0.081 1.075 0.695 0.408 -0.083 RESID 57 (Q): 1.711 0.129 0.453 0.606 0.824 0.645 RESID 58 (I): 0.172 -0.201 1.382 1.156 0.450 0.358 RESID 59 (E): 3.473 0.093 0.257 0.298 0.553 -0.163 RESID 60 (D): 0.074 0.062 -0.353 0.901 1.189 0.344 RESID 61 (L): -1.101 0.032 -0.140 0.134 0.698 -0.102 RESID 62 (T): 1.353 -0.256 -0.553 1.099 0.552 -0.053 RESID 63 (R): 0.112 0.032 1.806 0.173 -0.393 -0.576 RESID 64 (K): 0.631 -0.323 -0.472 1.129 0.813 0.492 RESID 65 (L): 3.247 -0.251 -0.030 -0.304 0.843 0.188 RESID 66 (R): -0.124 0.022 -0.603 -1.027 -0.160 -0.332 RESID 67 (T): 2.370 -0.047 -0.315 -0.042 0.509 -0.092 RESID 68 (G): -0.726 ----- 0.577 0.935 ----- -0.107 RESID 69 (D): 0.777 -0.157 -0.238 0.493 -0.403 0.298 RESID 70 (L): -4.340 -0.320 -0.114 0.039 -0.262 -0.138 RESID 71 (G): 0.921 ----- -0.838 0.003 ----- 0.123 RESID 72 (I): -0.350 -0.011 -0.033 0.418 0.197 -0.062 RESID 73 (P): ----- -0.231 ----- -0.126 -0.110 ----- RESID 74 (P): ----- -0.169 0.611 0.362 -0.516 ----- RESID 75 (N): -0.988 0.126 -1.359 -0.521 0.316 -0.191 RESID 76 (P): ----- 0.035 0.051 -0.270 0.212 ----- RESID 77 (E): 2.688 -0.056 -1.015 -0.575 1.373 -0.156 RESID 78 (D): 1.350 0.013 -0.961 -1.379 -0.481 0.138 RESID 79 (R): 5.766 0.309 -0.207 -2.452 1.983 0.540 RESID 80 (S): 1.142 -0.201 0.171 0.577 -1.286 0.192 RESID 81 (P): ----- -0.032 0.364 -0.037 -0.219 ----- RESID 82 (S): -0.157 0.209 -0.661 -1.439 0.463 0.074 RESID 83 (P): ----- 0.011 -0.444 -0.220 -0.089 ----- RESID 84 (E): -3.000 0.259 -0.351 -0.481 -0.233 -0.314 RESID 85 (P): ----- -0.012 0.154 0.561 0.031 ----- RESID 86 (I): -0.044 -0.155 -0.810 0.327 0.119 -0.012 RESID 87 (Y): -2.365 0.250 -0.244 -1.375 1.288 -0.296 RESID 88 (N): -1.246 -0.000 -0.442 -1.230 0.031 -0.438 RESID 89 (S): -0.119 -0.015 0.477 -0.764 0.377 -0.409 RESID 90 (E): 1.486 -0.059 0.016 0.740 1.159 0.018 RESID 91 (G): -0.931 ----- 0.674 0.581 ----- 0.034 RESID 92 (K): 0.253 -0.221 1.648 1.150 -1.539 0.429 RESID 93 (R): -4.671 0.053 1.158 0.944 -0.147 -0.213 RESID 94 (L): 0.947 -0.320 1.252 1.617 -0.363 0.194 RESID 95 (N): 2.259 0.065 0.943 -1.114 -0.173 0.262 RESID 96 (T): -2.114 -0.049 -0.969 -2.654 0.513 -0.671 RESID 97 (R): 0.962 -0.124 -0.760 -1.791 0.712 0.036 RESID 98 (E): 2.473 -0.082 -1.445 -1.163 0.895 -0.148 RESID 99 (F): 2.356 0.078 0.020 -1.183 0.407 -0.050 RESID 100 (R): 0.672 ----- -0.292 -1.479 0.352 0.436 RESID 101 (T): -0.369 -0.027 -1.105 -1.680 0.707 0.058 RESID 102 (R): 0.689 0.320 -0.470 1.288 -0.612 -0.031 RESID 103 (K): -2.151 -0.123 0.354 0.659 0.824 -0.001 RESID 104 (K): -0.142 0.130 0.648 0.161 0.536 0.248 RESID 105 (L): 1.586 0.180 0.492 0.156 0.406 0.254 RESID 106 (E): 0.087 0.025 1.329 0.048 0.806 0.760 RESID 107 (E): 3.216 -0.075 -0.788 0.632 0.406 -0.145 RESID 108 (E): 1.713 -0.001 0.323 0.797 0.248 0.257 RESID 109 (R): -1.753 -0.144 -1.024 0.588 -0.137 0.214 RESID 110 (H): 1.349 -0.019 0.159 1.458 0.447 -0.282 RESID 111 (N): 1.316 -0.076 0.913 -0.184 -0.691 0.322 RESID 112 (L): 1.757 0.114 -0.239 0.182 0.818 0.299 RESID 113 (I): 1.031 -0.455 -1.395 1.439 1.441 -0.232 RESID 114 (T): -0.692 -0.298 0.084 -0.782 0.503 -0.172 RESID 115 (E): 1.393 -0.103 -0.259 0.223 -0.226 -0.056 RESID 116 (M): -0.089 0.053 -0.209 0.176 0.613 -0.045 RESID 117 (V): -1.437 -0.251 -0.624 -1.589 1.323 -0.237 RESID 118 (A): -1.182 -0.019 0.040 -0.651 -0.408 -0.225 RESID 119 (L): -0.531 0.038 0.115 0.014 0.603 -0.534 RESID 120 (N): -0.027 -0.117 -1.353 -0.109 -0.633 0.319 RESID 121 (P): ----- 0.170 0.236 -0.168 0.032 ----- RESID 122 (D): -1.696 0.053 -0.152 0.616 0.079 -0.329 RESID 123 (F): 1.191 -0.238 -0.808 0.114 0.045 0.455 RESID 124 (K): 0.716 0.184 -1.057 0.005 0.712 -0.503 RESID 125 (P): ----- -0.044 ----- -0.411 0.122 ----- RESID 126 (P): ----- -0.015 -0.324 0.094 0.043 ----- RESID 127 (A): 0.257 -0.013 -0.912 0.042 0.062 0.111 RESID 128 (D): -3.239 -0.169 0.349 -0.234 -0.400 0.143 RESID 129 (Y): -0.909 0.018 -0.238 -0.814 0.206 -0.002 RESID 130 (K): 1.293 -0.034 -1.561 0.374 0.624 -0.246 RESID 131 (P): ----- 0.039 ----- 0.175 -0.017 ----- RESID 132 (P): ----- -0.062 -1.293 -0.884 0.242 ----- RESID 133 (A): -1.098 0.270 0.889 -0.473 1.417 -0.324 RESID 134 (T): 4.744 0.515 0.652 -1.674 2.431 -0.022 RESID 135 (R): 2.295 -0.087 1.145 0.316 -0.153 0.597 RESID 136 (V): -5.625 -0.344 0.885 0.256 0.235 -0.399 RESID 137 (S): -1.556 -0.078 -0.881 -0.413 -0.367 -0.346 RESID 138 (D): 1.093 0.021 -0.845 -1.526 0.139 -0.320 RESID 139 (K): 2.281 0.028 -0.193 -1.200 0.047 0.185 RESID 140 (V): 2.022 -0.195 0.999 1.249 0.108 -0.053 RESID 141 (M): -2.672 -0.176 0.279 0.230 0.549 -0.175 RESID 142 (I): -4.947 0.027 0.104 0.308 0.324 0.004 RESID 143 (P): ----- -0.103 0.822 0.672 0.235 ----- RESID 144 (Q): -0.097 -0.262 -0.262 0.081 -1.128 -0.087 DATA CS_STAT_INFO N RMS: 2.106 ppm Count: 103 Average Difference: -0.113 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 123 Average Difference: 0.022 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.747 ppm Count: 115 Average Difference: 0.033 +/- 0.750 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 119 Average Difference: -0.003 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.728 ppm Count: 114 Average Difference: -0.274 +/- 0.677 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 103 Average Difference: 0.021 +/- 0.304 ppm