For BMRB entry 18096: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 123.886 0.770 RESID 3 (A): HA 4.206 4.206 4.735 -0.529 RESID 3 (A): C 178.133 178.133 177.176 0.957 RESID 3 (A): CA 53.685 53.685 51.704 1.981 RESID 3 (A): CB 19.083 19.083 20.869 -1.786 RESID 3 (A): H 8.402 8.402 8.456 -0.054 RESID 4 (E): N 117.439 117.439 122.620 -5.181 RESID 4 (E): HA 4.129 4.129 4.406 -0.277 RESID 4 (E): C 176.534 176.534 175.528 1.006 RESID 4 (E): CA 57.424 57.424 55.930 1.494 RESID 4 (E): CB 29.884 29.884 29.723 0.161 RESID 4 (E): H 8.219 8.219 8.705 -0.486 RESID 5 (E): N 118.815 118.815 116.672 2.143 RESID 5 (E): HA 4.211 4.211 3.860 0.351 RESID 5 (E): C 176.604 176.604 176.364 0.240 RESID 5 (E): CA 56.951 56.951 57.241 -0.290 RESID 5 (E): CB 29.962 29.962 27.869 2.093 RESID 5 (E): H 7.992 7.992 8.675 -0.683 RESID 6 (E): N 121.446 121.446 120.223 1.223 RESID 6 (E): HA 4.184 4.184 4.032 0.152 RESID 6 (E): CA 57.421 57.421 60.058 -2.637 RESID 6 (E): CB 28.983 28.983 28.466 0.517 RESID 6 (E): H 8.148 8.148 8.651 -0.503 RESID 7 (P): HA 4.263 4.263 4.404 -0.141 RESID 7 (P): C 178.717 178.717 178.433 0.284 RESID 7 (P): CA 65.529 65.529 65.281 0.248 RESID 7 (P): CB 31.323 31.323 31.184 0.139 RESID 8 (L): N 119.642 119.642 118.859 0.783 RESID 8 (L): HA 3.952 3.952 4.289 -0.337 RESID 8 (L): C 177.905 177.905 178.267 -0.362 RESID 8 (L): CA 57.931 57.931 56.527 1.404 RESID 8 (L): CB 41.773 41.773 41.863 -0.090 RESID 8 (L): H 8.222 8.222 7.542 0.680 RESID 9 (F): N 118.625 118.625 119.638 -1.013 RESID 9 (F): HA 4.172 4.172 4.110 0.062 RESID 9 (F): C 177.620 177.620 176.946 0.674 RESID 9 (F): CA 61.072 61.072 61.841 -0.769 RESID 9 (F): CB 38.838 38.838 39.036 -0.198 RESID 9 (F): H 8.071 8.071 8.155 -0.084 RESID 10 (Y): N 117.829 117.829 119.113 -1.284 RESID 10 (Y): HA 4.190 4.190 4.232 -0.042 RESID 10 (Y): C 177.743 177.743 177.582 0.161 RESID 10 (Y): CA 61.209 61.209 62.212 -1.003 RESID 10 (Y): CB 38.715 38.715 38.971 -0.256 RESID 10 (Y): H 8.204 8.204 7.707 0.497 RESID 11 (T): N 115.545 115.545 114.442 1.103 RESID 11 (T): HA 3.875 3.875 4.039 -0.164 RESID 11 (T): C 175.937 175.937 176.685 -0.748 RESID 11 (T): CA 67.187 67.187 65.790 1.397 RESID 11 (T): CB 68.579 68.579 68.545 0.034 RESID 11 (T): H 7.934 7.934 8.016 -0.082 RESID 12 (I): N 120.096 120.096 120.353 -0.257 RESID 12 (I): HA 3.682 3.682 3.794 -0.112 RESID 12 (I): C 175.863 175.863 177.736 -1.873 RESID 12 (I): CA 64.821 64.821 64.576 0.245 RESID 12 (I): CB 37.956 37.956 36.914 1.042 RESID 12 (I): H 8.172 8.172 8.223 -0.051 RESID 13 (N): N 114.444 114.444 117.825 -3.381 RESID 13 (N): HA 4.393 4.393 4.409 -0.016 RESID 13 (N): C 174.880 174.880 176.587 -1.707 RESID 13 (N): CA 55.257 55.257 55.299 -0.042 RESID 13 (N): CB 39.546 39.546 38.421 1.125 RESID 13 (N): H 7.731 7.731 7.532 0.199 RESID 14 (L): N 115.306 115.306 118.420 -3.114 RESID 14 (L): HA 4.346 4.346 4.308 0.038 RESID 14 (L): C 177.427 177.427 177.418 0.009 RESID 14 (L): CA 56.370 56.370 56.784 -0.414 RESID 14 (L): CB 41.766 41.766 42.613 -0.847 RESID 14 (L): H 7.381 7.381 7.193 0.188 RESID 15 (I): N 117.935 117.935 120.095 -2.160 RESID 15 (I): HA 3.598 3.598 3.649 -0.051 RESID 15 (I): CA 65.452 65.452 64.963 0.489 RESID 15 (I): CB 37.681 37.681 38.137 -0.456 RESID 15 (I): H 8.135 8.135 7.311 0.824 RESID 17 (P): HA 4.046 4.046 4.337 -0.291 RESID 17 (P): C 177.518 177.518 178.546 -1.028 RESID 17 (P): CA 66.645 66.645 65.715 0.930 RESID 17 (P): CB 30.966 30.966 31.023 -0.057 RESID 18 (C): N 113.411 113.411 118.155 -4.744 RESID 18 (C): HA 3.951 3.951 4.042 -0.091 RESID 18 (C): C 177.617 177.617 176.984 0.633 RESID 18 (C): CA 64.488 64.488 63.268 1.220 RESID 18 (C): CB 26.768 26.768 27.768 -1.000 RESID 18 (C): H 7.338 7.338 7.542 -0.204 RESID 19 (V): N 121.720 121.720 118.622 3.098 RESID 19 (V): HA 3.521 3.521 3.713 -0.192 RESID 19 (V): C 178.069 178.069 178.212 -0.143 RESID 19 (V): CA 67.065 67.065 66.623 0.442 RESID 19 (V): CB 31.752 31.752 31.058 0.694 RESID 19 (V): H 8.587 8.587 7.747 0.840 RESID 20 (L): N 121.731 121.731 120.758 0.973 RESID 20 (L): HA 4.021 4.021 3.913 0.108 RESID 20 (L): C 177.989 177.989 179.124 -1.135 RESID 20 (L): CA 58.649 58.649 57.998 0.651 RESID 20 (L): CB 41.934 41.934 41.756 0.178 RESID 20 (L): H 8.344 8.344 7.212 1.132 RESID 21 (I): N 117.403 117.403 119.443 -2.040 RESID 21 (I): HA 3.669 3.669 3.530 0.139 RESID 21 (I): C 176.947 176.947 178.097 -1.150 RESID 21 (I): CA 65.356 65.356 65.744 -0.388 RESID 21 (I): CB 37.918 37.918 37.761 0.157 RESID 21 (I): H 8.371 8.371 8.713 -0.342 RESID 22 (T): N 115.544 115.544 114.815 0.729 RESID 22 (T): HA 3.681 3.681 3.786 -0.105 RESID 22 (T): C 176.073 176.073 176.399 -0.326 RESID 22 (T): CA 68.152 68.152 67.173 0.979 RESID 22 (T): CB 68.428 68.428 68.497 -0.069 RESID 22 (T): H 7.829 7.829 7.574 0.255 RESID 23 (S): N 116.192 116.192 117.716 -1.524 RESID 23 (S): HA 4.023 4.023 4.034 -0.011 RESID 23 (S): C 175.279 175.279 176.524 -1.245 RESID 23 (S): CA 63.884 63.884 61.620 2.264 RESID 23 (S): CB 62.971 62.971 62.915 0.056 RESID 23 (S): H 8.069 8.069 7.538 0.531 RESID 24 (L): N 120.855 120.855 122.064 -1.209 RESID 24 (L): HA 3.981 3.981 4.010 -0.029 RESID 24 (L): C 177.542 177.542 178.163 -0.621 RESID 24 (L): CA 58.036 58.036 57.723 0.313 RESID 24 (L): CB 41.941 41.941 41.683 0.258 RESID 24 (L): H 7.858 7.858 7.751 0.107 RESID 25 (A): N 119.507 119.507 120.811 -1.304 RESID 25 (A): HA 3.940 3.940 4.152 -0.212 RESID 25 (A): C 177.915 177.915 179.619 -1.704 RESID 25 (A): CA 55.612 55.612 54.928 0.684 RESID 25 (A): CB 18.251 18.251 17.998 0.253 RESID 25 (A): H 8.141 8.141 7.555 0.586 RESID 26 (I): N 115.689 115.689 119.254 -3.565 RESID 26 (I): HA 3.798 3.798 3.760 0.038 RESID 26 (I): C 177.729 177.729 177.749 -0.020 RESID 26 (I): CA 65.340 65.340 64.202 1.138 RESID 26 (I): CB 37.830 37.830 38.018 -0.188 RESID 26 (I): H 8.012 8.012 7.185 0.827 RESID 27 (L): N 118.567 118.567 120.906 -2.339 RESID 27 (L): HA 4.006 4.006 3.959 0.047 RESID 27 (L): C 178.364 178.364 178.932 -0.568 RESID 27 (L): CA 58.737 58.737 58.396 0.341 RESID 27 (L): CB 41.837 41.837 42.045 -0.208 RESID 27 (L): H 8.045 8.045 8.307 -0.262 RESID 28 (V): N 113.720 113.720 118.767 -5.047 RESID 28 (V): HA 3.575 3.575 3.755 -0.180 RESID 28 (V): C 177.809 177.809 178.758 -0.949 RESID 28 (V): CA 66.013 66.013 66.518 -0.505 RESID 28 (V): CB 32.050 32.050 31.504 0.546 RESID 28 (V): H 8.008 8.008 7.575 0.433 RESID 29 (F): N 115.458 115.458 119.437 -3.979 RESID 29 (F): HA 4.209 4.209 4.272 -0.063 RESID 29 (F): C 176.366 176.366 177.368 -1.002 RESID 29 (F): CA 60.858 60.858 61.651 -0.793 RESID 29 (F): CB 39.597 39.597 39.223 0.374 RESID 29 (F): H 7.915 7.915 7.877 0.038 RESID 30 (Y): N 115.649 115.649 116.810 -1.161 RESID 30 (Y): HA 4.241 4.241 4.494 -0.253 RESID 30 (Y): C 175.388 175.388 175.642 -0.254 RESID 30 (Y): CA 59.386 59.386 60.486 -1.101 RESID 30 (Y): CB 39.640 39.640 39.375 0.265 RESID 30 (Y): H 8.002 8.002 7.633 0.369 RESID 31 (L): N 121.144 121.144 121.603 -0.459 RESID 31 (L): HA 4.448 4.448 4.798 -0.350 RESID 31 (L): CA 54.149 54.149 52.133 2.016 RESID 31 (L): CB 42.336 42.336 42.738 -0.402 RESID 31 (L): H 7.514 7.514 7.573 -0.059 RESID 32 (P): C 176.530 176.530 175.938 0.592 RESID 33 (S): N 115.448 115.448 119.414 -3.966 RESID 33 (S): HA 4.317 4.317 4.631 -0.314 RESID 33 (S): C 174.174 174.174 174.187 -0.013 RESID 33 (S): CA 59.954 59.954 56.675 3.279 RESID 33 (S): H 8.370 8.370 8.118 0.252 RESID 34 (D): N 119.694 119.694 124.122 -4.428 RESID 34 (D): HA 4.585 4.585 4.312 0.273 RESID 34 (D): C 175.971 175.971 176.160 -0.189 RESID 34 (D): CA 54.442 54.442 55.197 -0.755 RESID 34 (D): CB 41.240 41.240 41.022 0.218 RESID 34 (D): H 8.209 8.209 8.723 -0.514 RESID 35 (C): N 114.872 114.872 118.770 -3.898 RESID 35 (C): HA 4.203 4.203 4.659 -0.456 RESID 35 (C): C 175.147 175.147 176.079 -0.932 RESID 35 (C): CA 61.121 61.121 58.897 2.224 RESID 35 (C): CB 27.886 27.886 29.864 -1.978 RESID 35 (C): H 7.750 7.750 8.431 -0.681 RESID 36 (G): N 110.059 110.059 109.347 0.712 RESID 36 (G): C 174.391 174.391 175.518 -1.127 RESID 36 (G): CA 46.287 46.287 47.417 -1.130 RESID 36 (G): H 8.357 8.357 8.094 0.263 RESID 37 (E): N 121.785 121.785 120.552 1.233 RESID 37 (E): HA 4.066 4.066 4.146 -0.080 RESID 37 (E): C 176.536 176.536 178.695 -2.159 RESID 37 (E): CA 58.526 58.526 58.672 -0.146 RESID 37 (E): CB 29.730 29.730 29.263 0.467 RESID 37 (E): H 8.359 8.359 8.456 -0.097 RESID 38 (K): N 123.927 123.927 119.289 4.638 RESID 38 (K): HA 4.123 4.123 4.102 0.021 RESID 38 (K): C 177.544 177.544 179.139 -1.595 RESID 38 (K): CA 58.569 58.569 58.336 0.233 RESID 38 (K): CB 31.677 31.677 32.055 -0.378 RESID 38 (K): H 8.226 8.226 7.528 0.698 RESID 39 (M): N 117.932 117.932 118.690 -0.758 RESID 39 (M): HA 4.135 4.135 4.296 -0.161 RESID 39 (M): C 178.602 178.602 178.530 0.072 RESID 39 (M): CA 58.851 58.851 59.490 -0.639 RESID 39 (M): CB 32.220 32.220 32.647 -0.427 RESID 39 (M): H 8.262 8.262 7.899 0.363 RESID 40 (T): N 117.201 117.201 114.761 2.440 RESID 40 (T): HA 3.673 3.673 4.112 -0.439 RESID 40 (T): C 175.927 175.927 176.689 -0.762 RESID 40 (T): CA 67.352 67.352 65.735 1.617 RESID 40 (T): H 8.341 8.341 7.949 0.392 RESID 41 (L): N 120.040 120.040 123.662 -3.622 RESID 41 (L): HA 4.052 4.052 4.067 -0.015 RESID 41 (L): C 177.809 177.809 177.849 -0.040 RESID 41 (L): CA 58.387 58.387 58.725 -0.338 RESID 41 (L): H 8.181 8.181 7.545 0.636 RESID 42 (C): N 117.556 117.556 118.272 -0.716 RESID 42 (C): HA 3.952 3.952 4.043 -0.091 RESID 42 (C): C 176.460 176.460 176.871 -0.411 RESID 42 (C): CA 64.496 64.496 63.163 1.333 RESID 42 (C): CB 26.833 26.833 27.471 -0.638 RESID 42 (C): H 7.949 7.949 7.635 0.314 RESID 43 (I): N 117.336 117.336 119.789 -2.453 RESID 43 (I): HA 3.629 3.629 3.588 0.041 RESID 43 (I): C 177.256 177.256 178.144 -0.888 RESID 43 (I): CA 65.075 65.075 65.445 -0.370 RESID 43 (I): CB 37.944 37.944 37.637 0.307 RESID 43 (I): H 8.347 8.347 7.599 0.748 RESID 44 (S): N 116.243 116.243 116.245 -0.002 RESID 44 (S): HA 4.083 4.083 4.133 -0.050 RESID 44 (S): C 176.305 176.305 176.596 -0.291 RESID 44 (S): CA 63.348 63.348 62.336 1.012 RESID 44 (S): CB 62.954 62.954 63.182 -0.228 RESID 44 (S): H 8.064 8.064 7.757 0.307 RESID 45 (V): N 120.333 120.333 122.249 -1.916 RESID 45 (V): HA 3.516 3.516 3.689 -0.173 RESID 45 (V): C 177.247 177.247 177.917 -0.670 RESID 45 (V): CA 66.938 66.938 66.485 0.453 RESID 45 (V): CB 31.760 31.760 31.795 -0.035 RESID 45 (V): H 8.036 8.036 8.298 -0.262 RESID 46 (L): N 119.430 119.430 120.436 -1.006 RESID 46 (L): HA 3.948 3.948 4.114 -0.166 RESID 46 (L): C 180.032 180.032 178.343 1.689 RESID 46 (L): CA 58.526 58.526 58.360 0.166 RESID 46 (L): CB 41.985 41.985 41.921 0.064 RESID 46 (L): H 7.959 7.959 7.818 0.141 RESID 47 (L): N 121.110 121.110 119.449 1.661 RESID 47 (L): HA 3.998 3.998 3.956 0.042 RESID 47 (L): C 177.985 177.985 178.393 -0.408 RESID 47 (L): CA 58.439 58.439 58.267 0.172 RESID 47 (L): CB 42.046 42.046 41.418 0.628 RESID 47 (L): H 8.695 8.695 7.463 1.232 RESID 48 (A): N 121.251 121.251 122.078 -0.827 RESID 48 (A): HA 3.845 3.845 3.908 -0.063 RESID 48 (A): C 178.834 178.834 179.758 -0.924 RESID 48 (A): CA 55.709 55.709 55.232 0.477 RESID 48 (A): CB 18.133 18.133 18.154 -0.021 RESID 48 (A): H 8.272 8.272 7.780 0.492 RESID 49 (L): N 116.290 116.290 119.064 -2.774 RESID 49 (L): HA 3.997 3.997 4.354 -0.357 RESID 49 (L): C 178.068 178.068 178.938 -0.870 RESID 49 (L): CA 58.308 58.308 57.995 0.313 RESID 49 (L): CB 41.946 41.946 41.705 0.241 RESID 49 (L): H 8.526 8.526 7.693 0.833 RESID 50 (T): N 115.495 115.495 116.183 -0.688 RESID 50 (T): HA 3.692 3.692 3.935 -0.243 RESID 50 (T): C 176.061 176.061 177.176 -1.115 RESID 50 (T): CA 68.786 68.786 66.691 2.095 RESID 50 (T): H 7.996 7.996 8.028 -0.032 RESID 51 (V): N 119.977 119.977 121.257 -1.280 RESID 51 (V): HA 3.496 3.496 3.553 -0.057 RESID 51 (V): C 177.063 177.063 177.834 -0.771 RESID 51 (V): CA 67.363 67.363 66.373 0.990 RESID 51 (V): CB 31.618 31.618 31.509 0.110 RESID 51 (V): H 8.145 8.145 8.245 -0.099 RESID 52 (F): N 118.836 118.836 118.822 0.014 RESID 52 (F): HA 4.102 4.102 4.206 -0.104 RESID 52 (F): C 176.721 176.721 177.709 -0.988 RESID 52 (F): CA 61.639 61.639 62.005 -0.366 RESID 52 (F): CB 39.329 39.329 38.480 0.849 RESID 52 (F): H 8.354 8.354 7.553 0.801 RESID 53 (L): N 117.271 117.271 120.709 -3.438 RESID 53 (L): HA 3.872 3.872 3.931 -0.059 RESID 53 (L): C 179.184 179.184 178.608 0.576 RESID 53 (L): CA 57.857 57.857 58.641 -0.784 RESID 53 (L): CB 41.995 41.995 41.951 0.044 RESID 53 (L): H 8.438 8.438 8.001 0.437 RESID 54 (L): N 119.310 119.310 118.783 0.527 RESID 54 (L): HA 4.007 4.007 3.901 0.106 RESID 54 (L): C 179.224 179.224 178.982 0.242 RESID 54 (L): CA 58.088 58.088 57.872 0.216 RESID 54 (L): CB 42.029 42.029 41.853 0.176 RESID 54 (L): H 8.147 8.147 7.503 0.644 RESID 55 (L): N 118.400 118.400 119.920 -1.520 RESID 55 (L): HA 4.100 4.100 3.935 0.165 RESID 55 (L): C 178.974 178.974 179.218 -0.244 RESID 55 (L): CA 57.861 57.861 58.295 -0.435 RESID 55 (L): CB 41.972 41.972 42.205 -0.233 RESID 55 (L): H 8.096 8.096 7.501 0.595 RESID 56 (I): N 115.919 115.919 116.378 -0.459 RESID 56 (I): HA 3.856 3.856 3.874 -0.018 RESID 56 (I): C 176.763 176.763 177.693 -0.930 RESID 56 (I): CA 63.511 63.511 63.847 -0.336 RESID 56 (I): CB 37.689 37.689 37.748 -0.059 RESID 56 (I): H 8.028 8.028 7.790 0.238 RESID 57 (S): N 114.862 114.862 114.615 0.247 RESID 57 (S): HA 4.178 4.178 4.180 -0.002 RESID 57 (S): C 175.258 175.258 175.684 -0.426 RESID 57 (S): CA 60.946 60.946 61.448 -0.502 RESID 57 (S): CB 63.558 63.558 63.433 0.125 RESID 57 (S): H 7.689 7.689 8.308 -0.619 RESID 58 (K): N 118.080 118.080 115.944 2.136 RESID 58 (K): HA 4.287 4.287 4.347 -0.060 RESID 58 (K): C 176.668 176.668 177.581 -0.913 RESID 58 (K): CA 56.107 56.107 57.239 -1.132 RESID 58 (K): CB 32.064 32.064 33.118 -1.054 RESID 58 (K): H 7.595 7.595 7.553 0.042 RESID 59 (I): N 116.926 116.926 122.884 -5.958 RESID 59 (I): HA 4.034 4.034 4.217 -0.183 RESID 59 (I): C 175.226 175.226 174.914 0.312 RESID 59 (I): CA 62.384 62.384 59.656 2.728 RESID 59 (I): CB 38.073 38.073 35.421 2.652 RESID 59 (I): H 7.706 7.706 7.466 0.240 RESID 60 (V): N 119.235 119.235 120.409 -1.174 RESID 60 (V): HA 4.326 4.326 3.806 0.520 RESID 60 (V): CA 59.747 59.747 62.303 -2.556 RESID 60 (V): CB 32.266 32.266 30.336 1.930 RESID 60 (V): H 7.586 7.586 7.852 -0.266 RESID 61 (P): HA 4.644 4.644 4.747 -0.103 RESID 61 (P): CA 61.521 61.521 61.629 -0.108 RESID 61 (P): CB 31.136 31.136 31.937 -0.801 RESID 62 (P): HA 4.491 4.491 4.386 0.105 RESID 62 (P): C 176.912 176.912 177.003 -0.091 RESID 62 (P): CA 63.243 63.243 64.688 -1.445 RESID 62 (P): CB 31.878 31.878 31.868 0.010 RESID 63 (T): N 111.607 111.607 107.993 3.614 RESID 63 (T): HA 4.447 4.447 4.453 -0.006 RESID 63 (T): C 174.725 174.725 174.387 0.338 RESID 63 (T): CA 61.245 61.245 62.128 -0.883 RESID 63 (T): CB 69.807 69.807 68.340 1.467 RESID 63 (T): H 7.915 7.915 7.850 0.065 RESID 64 (S): N 116.516 116.516 116.558 -0.042 RESID 64 (S): HA 4.411 4.411 4.768 -0.357 RESID 64 (S): C 174.580 174.580 173.255 1.325 RESID 64 (S): CA 58.608 58.608 58.253 0.355 RESID 64 (S): CB 63.742 63.742 64.264 -0.522 RESID 64 (S): H 8.127 8.127 8.177 -0.050 RESID 65 (S): N 116.921 116.921 115.855 1.066 RESID 65 (S): HA 4.453 4.453 4.784 -0.331 RESID 65 (S): C 174.100 174.100 173.287 0.813 RESID 65 (S): CA 58.584 58.584 58.123 0.460 RESID 65 (S): CB 63.668 63.668 64.776 -1.108 RESID 65 (S): H 8.169 8.169 7.595 0.574 RESID 66 (D): N 120.478 120.478 119.232 1.246 RESID 66 (D): HA 4.624 4.624 4.845 -0.221 RESID 66 (D): C 175.730 175.730 176.168 -0.438 RESID 66 (D): CA 54.245 54.245 54.719 -0.474 RESID 66 (D): CB 41.195 41.195 41.148 0.047 RESID 66 (D): H 8.154 8.154 8.420 -0.266 RESID 67 (S): N 115.159 115.159 116.277 -1.118 RESID 67 (S): HA 4.528 4.528 4.811 -0.283 RESID 67 (S): CA 56.493 56.493 56.927 -0.434 RESID 67 (S): CB 63.604 63.604 64.075 -0.471 RESID 67 (S): H 7.930 7.930 7.846 0.084 RESID 68 (P): HA 4.395 4.395 4.579 -0.184 RESID 68 (P): C 176.652 176.652 177.453 -0.801 RESID 68 (P): CA 63.593 63.593 62.474 1.119 RESID 68 (P): CB 31.352 31.352 32.433 -1.081 RESID 69 (S): N 115.859 115.859 116.347 -0.488 RESID 69 (S): HA 4.436 4.436 4.248 0.188 RESID 69 (S): C 174.611 174.611 176.054 -1.443 RESID 69 (S): CA 58.264 58.264 59.361 -1.097 RESID 69 (S): CB 63.919 63.919 63.694 0.225 RESID 69 (S): H 8.256 8.256 8.585 -0.329 RESID 70 (V): N 117.241 117.241 121.619 -4.378 RESID 70 (V): HA 3.802 3.802 3.862 -0.060 RESID 70 (V): C 177.772 177.772 177.064 0.708 RESID 70 (V): CA 66.644 66.644 64.983 1.661 RESID 70 (V): CB 31.896 31.896 31.632 0.264 RESID 70 (V): H 8.211 8.211 8.302 -0.091 RESID 71 (G): N 106.999 106.999 105.703 1.296 RESID 71 (G): C 175.551 175.551 175.438 0.113 RESID 71 (G): CA 47.245 47.245 46.754 0.491 RESID 71 (G): H 8.566 8.566 8.424 0.142 RESID 72 (E): N 121.376 121.376 122.806 -1.430 RESID 72 (E): HA 3.889 3.889 3.875 0.014 RESID 72 (E): C 178.495 178.495 179.028 -0.533 RESID 72 (E): CA 60.118 60.118 59.549 0.569 RESID 72 (E): CB 29.590 29.590 29.127 0.463 RESID 72 (E): H 7.919 7.919 7.445 0.474 RESID 73 (Y): N 117.643 117.643 117.834 -0.191 RESID 73 (Y): HA 4.062 4.062 4.318 -0.256 RESID 73 (Y): C 179.921 179.921 178.537 1.384 RESID 73 (Y): CA 62.130 62.130 59.924 2.206 RESID 73 (Y): CB 38.917 38.917 37.680 1.237 RESID 73 (Y): H 8.095 8.095 7.053 1.042 RESID 74 (L): N 121.712 121.712 121.075 0.637 RESID 74 (L): HA 4.063 4.063 4.075 -0.012 RESID 74 (L): C 178.385 178.385 179.181 -0.796 RESID 74 (L): CA 58.474 58.474 57.441 1.033 RESID 74 (L): CB 41.938 41.938 41.119 0.819 RESID 74 (L): H 8.615 8.615 7.637 0.978 RESID 75 (M): N 119.087 119.087 119.198 -0.111 RESID 75 (M): HA 4.056 4.056 4.133 -0.077 RESID 75 (M): C 177.851 177.851 178.633 -0.782 RESID 75 (M): CA 59.166 59.166 58.420 0.746 RESID 75 (M): CB 32.093 32.093 31.575 0.518 RESID 75 (M): H 8.362 8.362 7.917 0.445 RESID 76 (F): N 117.788 117.788 118.909 -1.121 RESID 76 (F): HA 4.105 4.105 4.166 -0.061 RESID 76 (F): C 177.305 177.305 177.972 -0.667 RESID 76 (F): CA 61.376 61.376 62.279 -0.903 RESID 76 (F): CB 38.961 38.961 39.004 -0.043 RESID 76 (F): H 8.471 8.471 8.004 0.467 RESID 77 (T): N 115.298 115.298 115.468 -0.170 RESID 77 (T): HA 3.673 3.673 4.029 -0.356 RESID 77 (T): C 176.057 176.057 176.271 -0.214 RESID 77 (T): CA 68.423 68.423 66.643 1.780 RESID 77 (T): CB 68.204 68.204 68.847 -0.643 RESID 77 (T): H 8.179 8.179 8.566 -0.387 RESID 78 (M): N 119.204 119.204 121.020 -1.816 RESID 78 (M): HA 4.092 4.092 4.210 -0.118 RESID 78 (M): C 179.421 179.421 178.248 1.173 RESID 78 (M): CA 58.810 58.810 59.150 -0.340 RESID 78 (M): CB 32.176 32.176 32.041 0.134 RESID 78 (M): H 8.310 8.310 8.218 0.092 RESID 79 (V): N 122.115 122.115 117.007 5.108 RESID 79 (V): HA 3.492 3.492 3.752 -0.260 RESID 79 (V): C 176.866 176.866 178.349 -1.483 RESID 79 (V): CA 67.374 67.374 65.694 1.680 RESID 79 (V): CB 31.615 31.615 30.268 1.347 RESID 79 (V): H 8.239 8.239 7.814 0.425 RESID 80 (L): N 120.240 120.240 121.112 -0.872 RESID 80 (L): HA 3.939 3.939 4.156 -0.217 RESID 80 (L): C 180.078 180.078 179.415 0.663 RESID 80 (L): CA 58.597 58.597 57.967 0.631 RESID 80 (L): CB 41.941 41.941 41.005 0.937 RESID 80 (L): H 8.058 8.058 7.319 0.739 RESID 81 (V): N 120.008 120.008 119.767 0.241 RESID 81 (V): HA 3.458 3.458 3.627 -0.169 RESID 81 (V): C 177.670 177.670 178.329 -0.659 RESID 81 (V): CA 67.337 67.337 67.358 -0.021 RESID 81 (V): CB 31.615 31.615 31.760 -0.145 RESID 81 (V): H 8.800 8.800 8.674 0.126 RESID 82 (T): N 116.872 116.872 116.354 0.518 RESID 82 (T): HA 3.676 3.676 3.974 -0.298 RESID 82 (T): C 176.268 176.268 176.638 -0.370 RESID 82 (T): CA 68.590 68.590 67.153 1.437 RESID 82 (T): CB 68.468 68.468 68.642 -0.174 RESID 82 (T): H 8.109 8.109 7.824 0.285 RESID 83 (F): N 119.777 119.777 120.202 -0.425 RESID 83 (F): HA 4.081 4.081 4.272 -0.191 RESID 83 (F): C 178.015 178.015 177.620 0.395 RESID 83 (F): CA 61.612 61.612 61.308 0.304 RESID 83 (F): CB 38.686 38.686 38.697 -0.011 RESID 83 (F): H 8.754 8.754 7.869 0.885 RESID 84 (S): N 117.769 117.769 115.410 2.359 RESID 84 (S): HA 4.091 4.091 4.282 -0.191 RESID 84 (S): C 175.899 175.899 176.856 -0.957 RESID 84 (S): CA 63.269 63.269 61.338 1.931 RESID 84 (S): CB 62.962 62.962 63.206 -0.244 RESID 84 (S): H 8.335 8.335 7.666 0.669 RESID 85 (I): N 122.986 122.986 121.628 1.358 RESID 85 (I): HA 3.649 3.649 3.841 -0.192 RESID 85 (I): C 177.778 177.778 177.855 -0.077 RESID 85 (I): CA 65.504 65.504 63.695 1.809 RESID 85 (I): CB 38.115 38.115 36.245 1.870 RESID 85 (I): H 8.187 8.187 7.772 0.415 RESID 86 (V): N 117.289 117.289 119.589 -2.300 RESID 86 (V): HA 3.509 3.509 3.651 -0.142 RESID 86 (V): C 177.816 177.816 178.186 -0.370 RESID 86 (V): CA 67.047 67.047 67.362 -0.315 RESID 86 (V): CB 31.597 31.597 31.106 0.491 RESID 86 (V): H 8.367 8.367 7.898 0.469 RESID 87 (T): N 116.788 116.788 112.673 4.115 RESID 87 (T): HA 3.758 3.758 3.966 -0.208 RESID 87 (T): C 176.095 176.095 176.943 -0.848 RESID 87 (T): CA 67.248 67.248 66.428 0.820 RESID 87 (T): H 8.007 8.007 7.731 0.276 RESID 88 (S): N 116.157 116.157 117.889 -1.732 RESID 88 (S): HA 4.018 4.018 4.091 -0.073 RESID 88 (S): C 174.932 174.932 176.738 -1.806 RESID 88 (S): CA 62.717 62.717 61.903 0.814 RESID 88 (S): CB 62.954 62.954 63.157 -0.203 RESID 88 (S): H 7.662 7.662 8.101 -0.439 RESID 89 (V): N 117.956 117.956 121.172 -3.216 RESID 89 (V): HA 3.516 3.516 3.797 -0.281 RESID 89 (V): CA 67.266 67.266 66.135 1.131 RESID 89 (V): H 8.274 8.274 7.893 0.381 RESID 90 (C): N 116.319 116.319 118.409 -2.090 RESID 90 (C): HA 4.229 4.229 4.074 0.155 RESID 90 (C): C 175.174 175.174 176.613 -1.439 RESID 90 (C): CA 62.618 62.618 63.696 -1.078 RESID 90 (C): CB 26.791 26.791 27.307 -0.516 RESID 90 (C): H 7.654 7.654 7.874 -0.220 RESID 91 (V): N 115.534 115.534 117.381 -1.847 RESID 91 (V): HA 3.626 3.626 3.918 -0.292 RESID 91 (V): C 176.038 176.038 177.625 -1.587 RESID 91 (V): CA 63.608 63.608 65.283 -1.675 RESID 91 (V): CB 31.922 31.922 32.009 -0.087 RESID 91 (V): H 7.760 7.760 7.569 0.191 RESID 92 (L): N 119.713 119.713 120.837 -1.124 RESID 92 (L): HA 4.240 4.240 3.983 0.257 RESID 92 (L): C 176.769 176.769 177.511 -0.742 RESID 92 (L): CA 55.590 55.590 57.501 -1.911 RESID 92 (L): CB 41.932 41.932 42.471 -0.540 RESID 92 (L): H 7.732 7.732 7.506 0.226 RESID 93 (N): N 117.817 117.817 115.897 1.920 RESID 93 (N): HA 4.676 4.676 4.717 -0.041 RESID 93 (N): C 174.955 174.955 174.055 0.900 RESID 93 (N): CA 53.255 53.255 52.964 0.291 RESID 93 (N): CB 39.508 39.508 39.590 -0.082 RESID 93 (N): H 7.916 7.916 7.941 -0.025 RESID 94 (V): N 118.650 118.650 120.930 -2.280 RESID 94 (V): HA 4.024 4.024 4.179 -0.155 RESID 94 (V): C 175.740 175.740 174.664 1.076 RESID 94 (V): CA 62.532 62.532 61.128 1.404 RESID 94 (V): CB 32.632 32.632 33.589 -0.957 RESID 94 (V): H 7.730 7.730 8.100 -0.370 RESID 95 (H): N 121.293 121.293 125.978 -4.685 RESID 95 (H): HA 4.619 4.619 4.807 -0.188 RESID 95 (H): C 174.146 174.146 174.490 -0.344 RESID 95 (H): CA 55.582 55.582 55.292 0.290 RESID 95 (H): CB 29.755 29.755 30.457 -0.702 RESID 95 (H): H 8.341 8.341 8.530 -0.189 RESID 96 (H): N 122.728 122.728 124.880 -2.152 RESID 96 (H): HA 4.635 4.635 4.590 0.045 RESID 96 (H): CA 55.582 55.582 55.779 -0.197 RESID 96 (H): CB 29.773 29.773 29.925 -0.152 RESID 96 (H): H 8.333 8.333 8.707 -0.374 RESID 97 (R): HA 4.295 4.295 4.075 0.220 RESID 97 (R): C 175.776 175.776 174.560 1.216 RESID 97 (R): CA 56.230 56.230 57.013 -0.783 RESID 97 (R): CB 31.030 31.030 30.573 0.457 RESID 98 (S): N 118.439 118.439 114.963 3.476 RESID 98 (S): HA 4.736 4.736 4.768 -0.032 RESID 98 (S): CA 56.614 56.614 57.112 -0.498 RESID 98 (S): CB 63.622 63.622 65.240 -1.618 RESID 98 (S): H 8.250 8.250 8.303 -0.053 RESID 99 (P): HA 4.394 4.394 4.472 -0.078 RESID 99 (P): C 176.879 176.879 176.549 0.330 RESID 99 (P): CA 63.697 63.697 64.553 -0.856 RESID 99 (P): CB 32.046 32.046 32.046 0.000 RESID 100 (E): N 120.297 120.297 118.044 2.253 RESID 100 (E): HA 4.299 4.299 4.640 -0.341 RESID 100 (E): C 176.576 176.576 174.512 2.064 RESID 100 (E): CA 56.467 56.467 55.372 1.095 RESID 100 (E): CB 29.944 29.944 31.604 -1.660 RESID 100 (E): H 8.391 8.391 7.963 0.428 RESID 101 (T): N 114.144 114.144 113.686 0.458 RESID 101 (T): HA 4.280 4.280 4.454 -0.174 RESID 101 (T): C 174.515 174.515 174.418 0.097 RESID 101 (T): CA 61.975 61.975 61.343 0.632 RESID 101 (T): CB 69.817 69.817 69.021 0.796 RESID 101 (T): H 7.946 7.946 8.208 -0.262 RESID 102 (H): N 120.429 120.429 125.552 -5.123 RESID 102 (H): HA 4.750 4.750 4.605 0.145 RESID 102 (H): C 174.764 174.764 175.208 -0.444 RESID 102 (H): CA 55.685 55.685 55.455 0.231 RESID 102 (H): CB 29.245 29.245 30.281 -1.036 RESID 102 (H): H 8.459 8.459 8.222 0.237 RESID 103 (T): N 114.319 114.319 116.385 -2.066 RESID 103 (T): HA 4.345 4.345 4.445 -0.100 RESID 103 (T): C 175.087 175.087 174.987 0.100 RESID 103 (T): CA 61.976 61.976 62.069 -0.093 RESID 103 (T): CB 69.831 69.831 68.890 0.941 RESID 103 (T): H 8.068 8.068 8.424 -0.356 RESID 104 (G): N 111.143 111.143 114.933 -3.790 RESID 104 (G): C 174.757 174.757 173.721 1.036 RESID 104 (G): CA 45.602 45.602 44.057 1.545 RESID 104 (G): H 8.389 8.389 8.614 -0.225 RESID 105 (G): N 108.642 108.642 107.489 1.153 RESID 105 (G): C 174.892 174.892 173.995 0.897 RESID 105 (G): CA 45.602 45.602 44.533 1.069 RESID 105 (G): H 8.272 8.272 8.067 0.205 RESID 106 (G): N 108.820 108.820 109.941 -1.121 RESID 106 (G): C 174.886 174.886 174.885 0.001 RESID 106 (G): CA 45.602 45.602 45.378 0.224 RESID 106 (G): H 8.359 8.359 8.552 -0.193 RESID 107 (G): N 108.550 108.550 108.917 -0.367 RESID 107 (G): C 174.886 174.886 175.644 -0.758 RESID 107 (G): CA 45.602 45.602 44.685 0.917 RESID 107 (G): H 8.338 8.338 8.365 -0.027 RESID 108 (G): N 108.519 108.519 108.037 0.482 RESID 108 (G): C 175.411 175.411 175.292 0.119 RESID 108 (G): CA 45.807 45.807 44.424 1.383 RESID 108 (G): H 8.336 8.336 8.237 0.099 RESID 109 (I): N 120.914 120.914 121.722 -0.808 RESID 109 (I): HA 3.976 3.976 3.873 0.103 RESID 109 (I): C 176.019 176.019 176.226 -0.207 RESID 109 (I): CA 62.927 62.927 64.365 -1.438 RESID 109 (I): CB 38.073 38.073 37.973 0.100 RESID 109 (I): H 8.233 8.233 8.015 0.218 RESID 110 (D): N 121.149 121.149 119.844 1.305 RESID 110 (D): HA 4.252 4.252 4.525 -0.273 RESID 110 (D): C 177.648 177.648 178.717 -1.069 RESID 110 (D): CA 56.801 56.801 57.810 -1.009 RESID 110 (D): CB 40.181 40.181 40.283 -0.102 RESID 110 (D): H 8.369 8.369 8.663 -0.294 RESID 111 (R): N 119.198 119.198 120.039 -0.841 RESID 111 (R): HA 3.989 3.989 4.206 -0.217 RESID 111 (R): C 177.502 177.502 178.768 -1.266 RESID 111 (R): CA 58.720 58.720 58.516 0.204 RESID 111 (R): CB 30.103 30.103 30.174 -0.071 RESID 111 (R): H 7.835 7.835 8.280 -0.445 RESID 112 (L): N 118.935 118.935 121.124 -2.189 RESID 112 (L): HA 4.003 4.003 4.121 -0.118 RESID 112 (L): C 178.356 178.356 177.934 0.422 RESID 112 (L): CA 58.235 58.235 58.783 -0.548 RESID 112 (L): CB 41.743 41.743 42.136 -0.393 RESID 112 (L): H 7.783 7.783 8.249 -0.466 RESID 113 (F): N 116.117 116.117 119.132 -3.015 RESID 113 (F): HA 4.084 4.084 4.198 -0.114 RESID 113 (F): C 177.092 177.092 177.101 -0.009 RESID 113 (F): CA 62.392 62.392 61.028 1.364 RESID 113 (F): CB 38.891 38.891 38.939 -0.048 RESID 113 (F): H 8.072 8.072 7.781 0.291 RESID 114 (L): N 118.710 118.710 120.331 -1.621 RESID 114 (L): HA 4.001 4.001 3.460 0.541 RESID 114 (L): C 178.210 178.210 178.342 -0.132 RESID 114 (L): CA 58.509 58.509 59.128 -0.619 RESID 114 (L): CB 41.784 41.784 41.637 0.147 RESID 114 (L): H 7.881 7.881 7.584 0.297 RESID 115 (W): N 117.801 117.801 119.892 -2.091 RESID 115 (W): HA 4.282 4.282 4.461 -0.179 RESID 115 (W): C 178.536 178.536 178.937 -0.401 RESID 115 (W): CA 60.744 60.744 60.634 0.110 RESID 115 (W): CB 29.125 29.125 29.902 -0.777 RESID 115 (W): H 7.925 7.925 7.702 0.223 RESID 116 (I): N 118.212 118.212 119.801 -1.589 RESID 116 (I): HA 3.694 3.694 3.730 -0.036 RESID 116 (I): C 177.423 177.423 177.541 -0.118 RESID 116 (I): CA 65.987 65.987 65.202 0.785 RESID 116 (I): CB 38.151 38.151 37.739 0.412 RESID 116 (I): H 8.355 8.355 8.554 -0.199 RESID 117 (F): N 119.509 119.509 119.717 -0.208 RESID 117 (F): HA 4.094 4.094 4.088 0.006 RESID 117 (F): C 177.389 177.389 176.868 0.521 RESID 117 (F): CA 61.945 61.945 61.634 0.311 RESID 117 (F): CB 38.939 38.939 39.359 -0.420 RESID 117 (F): H 8.419 8.419 7.403 1.016 RESID 118 (V): N 118.927 118.927 118.723 0.204 RESID 118 (V): HA 3.510 3.510 3.669 -0.159 RESID 118 (V): C 177.452 177.452 178.405 -0.953 RESID 118 (V): CA 67.440 67.440 66.475 0.965 RESID 118 (V): CB 31.462 31.462 30.981 0.481 RESID 118 (V): H 8.509 8.509 7.589 0.920 RESID 119 (F): N 118.638 118.638 120.987 -2.349 RESID 119 (F): HA 4.040 4.040 4.325 -0.285 RESID 119 (F): C 177.403 177.403 177.641 -0.238 RESID 119 (F): CA 62.603 62.603 61.032 1.571 RESID 119 (F): CB 39.145 39.145 38.887 0.258 RESID 119 (F): H 8.477 8.477 8.371 0.106 RESID 120 (V): N 118.660 118.660 118.878 -0.218 RESID 120 (V): HA 3.467 3.467 3.696 -0.229 RESID 120 (V): C 177.851 177.851 177.781 0.070 RESID 120 (V): CA 67.436 67.436 65.729 1.707 RESID 120 (V): CB 31.659 31.659 31.604 0.055 RESID 120 (V): H 8.705 8.705 7.584 1.121 RESID 121 (C): N 117.055 117.055 118.880 -1.825 RESID 121 (C): HA 3.902 3.902 4.221 -0.319 RESID 121 (C): C 177.629 177.629 176.374 1.255 RESID 121 (C): CA 64.339 64.339 63.197 1.142 RESID 121 (C): CB 26.789 26.789 26.719 0.070 RESID 121 (C): H 7.981 7.981 8.028 -0.047 RESID 122 (V): N 120.422 120.422 121.591 -1.169 RESID 122 (V): HA 3.479 3.479 3.713 -0.234 RESID 122 (V): C 176.923 176.923 178.441 -1.518 RESID 122 (V): CA 67.261 67.261 66.642 0.619 RESID 122 (V): CB 32.126 32.126 31.857 0.269 RESID 122 (V): H 8.487 8.487 7.792 0.695 RESID 123 (F): N 117.927 117.927 120.180 -2.253 RESID 123 (F): HA 4.034 4.034 4.378 -0.344 RESID 123 (F): C 178.151 178.151 177.342 0.809 RESID 123 (F): CA 62.094 62.094 61.373 0.722 RESID 123 (F): CB 38.637 38.637 39.234 -0.597 RESID 123 (F): H 8.630 8.630 7.976 0.654 RESID 124 (G): N 106.539 106.539 106.517 0.022 RESID 124 (G): C 174.290 174.290 175.794 -1.504 RESID 124 (G): CA 47.551 47.551 47.356 0.195 RESID 124 (G): H 8.689 8.689 8.058 0.631 RESID 125 (T): N 117.059 117.059 115.964 1.095 RESID 125 (T): HA 3.649 3.649 3.920 -0.271 RESID 125 (T): C 176.231 176.231 176.703 -0.472 RESID 125 (T): CA 67.989 67.989 66.124 1.865 RESID 125 (T): H 7.553 7.553 8.377 -0.824 RESID 126 (I): N 119.538 119.538 121.544 -2.006 RESID 126 (I): HA 3.648 3.648 3.803 -0.155 RESID 126 (I): C 177.976 177.976 177.859 0.117 RESID 126 (I): CA 65.715 65.715 63.995 1.720 RESID 126 (I): CB 37.830 37.830 37.505 0.325 RESID 126 (I): H 8.003 8.003 7.521 0.482 RESID 127 (G): N 105.404 105.404 108.298 -2.894 RESID 127 (G): C 174.597 174.597 176.050 -1.453 RESID 127 (G): CA 47.569 47.569 47.058 0.511 RESID 127 (G): H 8.438 8.438 7.944 0.494 RESID 128 (M): N 117.893 117.893 118.264 -0.371 RESID 128 (M): HA 4.153 4.153 4.410 -0.257 RESID 128 (M): C 177.815 177.815 177.584 0.231 RESID 128 (M): CA 58.198 58.198 57.710 0.488 RESID 128 (M): CB 32.113 32.113 32.890 -0.777 RESID 128 (M): H 7.821 7.821 7.543 0.278 RESID 129 (F): N 116.018 116.018 120.856 -4.838 RESID 129 (F): HA 4.134 4.134 4.470 -0.336 RESID 129 (F): C 175.863 175.863 176.399 -0.536 RESID 129 (F): CA 59.815 59.815 59.854 -0.039 RESID 129 (F): CB 39.090 39.090 39.854 -0.764 RESID 129 (F): H 7.797 7.797 7.730 0.067 RESID 130 (L): N 115.806 115.806 119.046 -3.240 RESID 130 (L): HA 4.338 4.338 4.188 0.150 RESID 130 (L): C 177.219 177.219 176.961 0.258 RESID 130 (L): CA 55.467 55.467 54.215 1.252 RESID 130 (L): CB 42.424 42.424 41.417 1.007 RESID 130 (L): H 7.745 7.745 7.748 -0.003 RESID 131 (Q): N 118.630 118.630 119.829 -1.199 RESID 131 (Q): HA 4.104 4.104 4.096 0.008 RESID 131 (Q): CA 60.319 60.319 58.068 2.251 RESID 131 (Q): CB 26.821 26.821 27.548 -0.727 RESID 131 (Q): H 7.808 7.808 7.340 0.468 RESID 132 (P): HA 4.373 4.373 4.406 -0.033 RESID 132 (P): C 177.739 177.739 176.994 0.745 RESID 132 (P): CA 65.383 65.383 62.639 2.744 RESID 132 (P): CB 31.526 31.526 32.106 -0.580 RESID 133 (L): N 115.632 115.632 116.555 -0.923 RESID 133 (L): HA 4.064 4.064 4.173 -0.109 RESID 133 (L): C 176.918 176.918 176.104 0.814 RESID 133 (L): CA 56.401 56.401 56.878 -0.477 RESID 133 (L): CB 41.989 41.989 42.044 -0.055 RESID 133 (L): H 7.689 7.689 8.212 -0.523 RESID 134 (F): N 114.807 114.807 115.389 -0.582 RESID 134 (F): HA 4.529 4.529 4.624 -0.095 RESID 134 (F): C 175.245 175.245 174.603 0.642 RESID 134 (F): CA 57.738 57.738 57.205 0.533 RESID 134 (F): CB 39.609 39.609 40.115 -0.506 RESID 134 (F): H 7.679 7.679 7.392 0.287 RESID 135 (Q): N 118.318 118.318 118.142 0.176 RESID 135 (Q): HA 4.315 4.315 4.131 0.184 RESID 135 (Q): C 175.361 175.361 175.805 -0.444 RESID 135 (Q): CA 56.107 56.107 57.648 -1.541 RESID 135 (Q): CB 29.866 29.866 29.095 0.771 RESID 135 (Q): H 7.651 7.651 8.712 -1.061 RESID 136 (E): N 120.684 120.684 120.364 0.320 RESID 136 (E): HA 4.311 4.311 4.523 -0.212 RESID 136 (E): C 175.153 175.153 175.748 -0.595 RESID 136 (E): CA 56.475 56.475 55.279 1.196 RESID 136 (E): CB 30.232 30.232 28.258 1.974 RESID 136 (E): H 8.109 8.109 8.556 -0.447 N HA C CA CB H RESID 4 (E): -5.181 -0.277 1.006 1.494 0.161 -0.486 RESID 5 (E): 2.143 0.351 0.240 -0.290 2.093 -0.683 RESID 6 (E): 1.223 0.152 ----- -2.637 0.517 -0.503 RESID 7 (P): ----- -0.141 0.284 0.248 0.139 ----- RESID 8 (L): 0.783 -0.337 -0.362 1.404 -0.090 0.680 RESID 9 (F): -1.013 0.062 0.674 -0.769 -0.198 -0.084 RESID 10 (Y): -1.284 -0.042 0.161 -1.003 -0.256 0.497 RESID 11 (T): 1.103 -0.164 -0.748 1.397 0.034 -0.082 RESID 12 (I): -0.257 -0.112 -1.873 0.245 1.042 -0.051 RESID 13 (N): -3.381 -0.016 -1.707 -0.042 1.125 0.199 RESID 14 (L): -3.114 0.038 0.009 -0.414 -0.847 0.188 RESID 15 (I): -2.160 -0.051 ----- 0.489 -0.456 0.824 RESID 17 (P): ----- -0.291 -1.028 0.930 -0.057 ----- RESID 18 (C): -4.744 -0.091 0.633 1.220 -1.000 -0.204 RESID 19 (V): 3.098 -0.192 -0.143 0.442 0.694 0.840 RESID 20 (L): 0.973 0.108 -1.135 0.651 0.178 1.132 RESID 21 (I): -2.040 0.139 -1.150 -0.388 0.157 -0.342 RESID 22 (T): 0.729 -0.105 -0.326 0.979 -0.069 0.255 RESID 23 (S): -1.524 -0.011 -1.245 2.264 0.056 0.531 RESID 24 (L): -1.209 -0.029 -0.621 0.313 0.258 0.107 RESID 25 (A): -1.304 -0.212 -1.704 0.684 0.253 0.586 RESID 26 (I): -3.565 0.038 -0.020 1.138 -0.188 0.827 RESID 27 (L): -2.339 0.047 -0.568 0.341 -0.208 -0.262 RESID 28 (V): -5.047 -0.180 -0.949 -0.505 0.546 0.433 RESID 29 (F): -3.979 -0.063 -1.002 -0.793 0.374 0.038 RESID 30 (Y): -1.161 -0.253 -0.254 -1.101 0.265 0.369 RESID 31 (L): -0.459 -0.350 ----- 2.016 -0.402 -0.059 RESID 32 (P): ----- ----- 0.592 ----- ----- ----- RESID 33 (S): -3.966 -0.314 -0.013 3.279 ----- 0.252 RESID 34 (D): -4.428 0.273 -0.189 -0.755 0.218 -0.514 RESID 35 (C): -3.898 -0.456 -0.932 2.224 -1.978 -0.681 RESID 36 (G): 0.712 ----- -1.127 -1.130 ----- 0.263 RESID 37 (E): 1.233 -0.080 -2.159 -0.146 0.467 -0.097 RESID 38 (K): 4.638 0.021 -1.595 0.233 -0.378 0.698 RESID 39 (M): -0.758 -0.161 0.072 -0.639 -0.427 0.363 RESID 40 (T): 2.440 -0.439 -0.762 1.617 ----- 0.392 RESID 41 (L): -3.622 -0.015 -0.040 -0.338 ----- 0.636 RESID 42 (C): -0.716 -0.091 -0.411 1.333 -0.638 0.314 RESID 43 (I): -2.453 0.041 -0.888 -0.370 0.307 0.748 RESID 44 (S): -0.002 -0.050 -0.291 1.012 -0.228 0.307 RESID 45 (V): -1.916 -0.173 -0.670 0.453 -0.035 -0.262 RESID 46 (L): -1.006 -0.166 1.689 0.166 0.064 0.141 RESID 47 (L): 1.661 0.042 -0.408 0.172 0.628 1.232 RESID 48 (A): -0.827 -0.063 -0.924 0.477 -0.021 0.492 RESID 49 (L): -2.774 -0.357 -0.870 0.313 0.241 0.833 RESID 50 (T): -0.688 -0.243 -1.115 2.095 ----- -0.032 RESID 51 (V): -1.280 -0.057 -0.771 0.990 0.110 -0.099 RESID 52 (F): 0.014 -0.104 -0.988 -0.366 0.849 0.801 RESID 53 (L): -3.438 -0.059 0.576 -0.784 0.044 0.437 RESID 54 (L): 0.527 0.106 0.242 0.216 0.176 0.644 RESID 55 (L): -1.520 0.165 -0.244 -0.435 -0.233 0.595 RESID 56 (I): -0.459 -0.018 -0.930 -0.336 -0.059 0.238 RESID 57 (S): 0.247 -0.002 -0.426 -0.502 0.125 -0.619 RESID 58 (K): 2.136 -0.060 -0.913 -1.132 -1.054 0.042 RESID 59 (I): -5.958 -0.183 0.312 2.728 2.652 0.240 RESID 60 (V): -1.174 0.520 ----- -2.556 1.930 -0.266 RESID 61 (P): ----- -0.103 ----- -0.108 -0.801 ----- RESID 62 (P): ----- 0.105 -0.091 -1.445 0.010 ----- RESID 63 (T): 3.614 -0.006 0.338 -0.883 1.467 0.065 RESID 64 (S): -0.042 -0.357 1.325 0.355 -0.522 -0.050 RESID 65 (S): 1.066 -0.331 0.813 0.460 -1.108 0.574 RESID 66 (D): 1.246 -0.221 -0.438 -0.474 0.047 -0.266 RESID 67 (S): -1.118 -0.283 ----- -0.434 -0.471 0.084 RESID 68 (P): ----- -0.184 -0.801 1.119 -1.081 ----- RESID 69 (S): -0.488 0.188 -1.443 -1.097 0.225 -0.329 RESID 70 (V): -4.378 -0.060 0.708 1.661 0.264 -0.091 RESID 71 (G): 1.296 ----- 0.113 0.491 ----- 0.142 RESID 72 (E): -1.430 0.014 -0.533 0.569 0.463 0.474 RESID 73 (Y): -0.191 -0.256 1.384 2.206 1.237 1.042 RESID 74 (L): 0.637 -0.012 -0.796 1.033 0.819 0.978 RESID 75 (M): -0.111 -0.077 -0.782 0.746 0.518 0.445 RESID 76 (F): -1.121 -0.061 -0.667 -0.903 -0.043 0.467 RESID 77 (T): -0.170 -0.356 -0.214 1.780 -0.643 -0.387 RESID 78 (M): -1.816 -0.118 1.173 -0.340 0.134 0.092 RESID 79 (V): 5.108 -0.260 -1.483 1.680 1.347 0.425 RESID 80 (L): -0.872 -0.217 0.663 0.631 0.937 0.739 RESID 81 (V): 0.241 -0.169 -0.659 -0.021 -0.145 0.126 RESID 82 (T): 0.518 -0.298 -0.370 1.437 -0.174 0.285 RESID 83 (F): -0.425 -0.191 0.395 0.304 -0.011 0.885 RESID 84 (S): 2.359 -0.191 -0.957 1.931 -0.244 0.669 RESID 85 (I): 1.358 -0.192 -0.077 1.809 1.870 0.415 RESID 86 (V): -2.300 -0.142 -0.370 -0.315 0.491 0.469 RESID 87 (T): 4.115 -0.208 -0.848 0.820 ----- 0.276 RESID 88 (S): -1.732 -0.073 -1.806 0.814 -0.203 -0.439 RESID 89 (V): -3.216 -0.281 ----- 1.131 ----- 0.381 RESID 90 (C): -2.090 0.155 -1.439 -1.078 -0.516 -0.220 RESID 91 (V): -1.847 -0.292 -1.587 -1.675 -0.087 0.191 RESID 92 (L): -1.124 0.257 -0.742 -1.911 -0.540 0.226 RESID 93 (N): 1.920 -0.041 0.900 0.291 -0.082 -0.025 RESID 94 (V): -2.280 -0.155 1.076 1.404 -0.957 -0.370 RESID 95 (H): -4.685 -0.188 -0.344 0.290 -0.702 -0.189 RESID 96 (H): -2.152 0.045 ----- -0.197 -0.152 -0.374 RESID 97 (R): ----- 0.220 1.216 -0.783 0.457 ----- RESID 98 (S): 3.476 -0.032 ----- -0.498 -1.618 -0.053 RESID 99 (P): ----- -0.078 0.330 -0.856 0.000 ----- RESID 100 (E): 2.253 -0.341 2.064 1.095 -1.660 0.428 RESID 101 (T): 0.458 -0.174 0.097 0.632 0.796 -0.262 RESID 102 (H): -5.123 0.145 -0.444 0.231 -1.036 0.237 RESID 103 (T): -2.066 -0.100 0.100 -0.093 0.941 -0.356 RESID 104 (G): -3.790 ----- 1.036 1.545 ----- -0.225 RESID 105 (G): 1.153 ----- 0.897 1.069 ----- 0.205 RESID 106 (G): -1.121 ----- 0.001 0.224 ----- -0.193 RESID 107 (G): -0.367 ----- -0.758 0.917 ----- -0.027 RESID 108 (G): 0.482 ----- 0.119 1.383 ----- 0.099 RESID 109 (I): -0.808 0.103 -0.207 -1.438 0.100 0.218 RESID 110 (D): 1.305 -0.273 -1.069 -1.009 -0.102 -0.294 RESID 111 (R): -0.841 -0.217 -1.266 0.204 -0.071 -0.445 RESID 112 (L): -2.189 -0.118 0.422 -0.548 -0.393 -0.466 RESID 113 (F): -3.015 -0.114 -0.009 1.364 -0.048 0.291 RESID 114 (L): -1.621 0.541 -0.132 -0.619 0.147 0.297 RESID 115 (W): -2.091 -0.179 -0.401 0.110 -0.777 0.223 RESID 116 (I): -1.589 -0.036 -0.118 0.785 0.412 -0.199 RESID 117 (F): -0.208 0.006 0.521 0.311 -0.420 1.016 RESID 118 (V): 0.204 -0.159 -0.953 0.965 0.481 0.920 RESID 119 (F): -2.349 -0.285 -0.238 1.571 0.258 0.106 RESID 120 (V): -0.218 -0.229 0.070 1.707 0.055 1.121 RESID 121 (C): -1.825 -0.319 1.255 1.142 0.070 -0.047 RESID 122 (V): -1.169 -0.234 -1.518 0.619 0.269 0.695 RESID 123 (F): -2.253 -0.344 0.809 0.722 -0.597 0.654 RESID 124 (G): 0.022 ----- -1.504 0.195 ----- 0.631 RESID 125 (T): 1.095 -0.271 -0.472 1.865 ----- -0.824 RESID 126 (I): -2.006 -0.155 0.117 1.720 0.325 0.482 RESID 127 (G): -2.894 ----- -1.453 0.511 ----- 0.494 RESID 128 (M): -0.371 -0.257 0.231 0.488 -0.777 0.278 RESID 129 (F): -4.838 -0.336 -0.536 -0.039 -0.764 0.067 RESID 130 (L): -3.240 0.150 0.258 1.252 1.007 -0.003 RESID 131 (Q): -1.199 0.008 ----- 2.251 -0.727 0.468 RESID 132 (P): ----- -0.033 0.745 2.744 -0.580 ----- RESID 133 (L): -0.923 -0.109 0.814 -0.477 -0.055 -0.523 RESID 134 (F): -0.582 -0.095 0.642 0.533 -0.506 0.287 RESID 135 (Q): 0.176 0.184 -0.444 -1.541 0.771 -1.061 RESID 136 (E): 0.320 -0.212 -0.595 1.196 1.974 -0.447 DATA CS_STAT_INFO N RMS: 2.307 ppm Count: 124 Average Difference: 0.872 +/- 2.145 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 133 Average Difference: 0.080 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 123 Average Difference: 0.260 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 132 Average Difference: -0.391 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 116 Average Difference: -0.038 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 124 Average Difference: -0.180 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 123.443 1.213 RESID 3 (A): HA 4.206 4.206 4.794 -0.588 RESID 3 (A): C 178.133 178.133 177.263 0.870 RESID 3 (A): CA 53.685 53.685 51.528 2.158 RESID 3 (A): CB 19.083 19.083 20.648 -1.565 RESID 3 (A): H 8.402 8.402 8.451 -0.049 RESID 4 (E): N 117.439 117.439 122.073 -4.634 RESID 4 (E): HA 4.129 4.129 4.551 -0.422 RESID 4 (E): C 176.534 176.534 176.369 0.165 RESID 4 (E): CA 57.424 57.424 56.404 1.020 RESID 4 (E): CB 29.884 29.884 30.454 -0.570 RESID 4 (E): H 8.219 8.219 9.113 -0.894 RESID 5 (E): N 118.815 118.815 119.762 -0.947 RESID 5 (E): HA 4.211 4.211 4.105 0.106 RESID 5 (E): C 176.604 176.604 177.690 -1.086 RESID 5 (E): CA 56.951 56.951 58.239 -1.288 RESID 5 (E): CB 29.962 29.962 30.123 -0.162 RESID 5 (E): H 7.992 7.992 8.554 -0.562 RESID 6 (E): N 121.446 121.446 122.532 -1.086 RESID 6 (E): HA 4.184 4.184 4.156 0.028 RESID 6 (E): CA 57.421 57.421 60.404 -2.983 RESID 6 (E): CB 28.983 28.983 27.925 1.058 RESID 6 (E): H 8.148 8.148 8.888 -0.740 RESID 7 (P): HA 4.263 4.263 4.443 -0.180 RESID 7 (P): C 178.717 178.717 178.453 0.264 RESID 7 (P): CA 65.529 65.529 65.129 0.400 RESID 7 (P): CB 31.323 31.323 31.574 -0.251 RESID 8 (L): N 119.642 119.642 119.385 0.257 RESID 8 (L): HA 3.952 3.952 4.169 -0.217 RESID 8 (L): C 177.905 177.905 178.330 -0.425 RESID 8 (L): CA 57.931 57.931 57.183 0.748 RESID 8 (L): CB 41.773 41.773 41.928 -0.155 RESID 8 (L): H 8.222 8.222 7.684 0.538 RESID 9 (F): N 118.625 118.625 120.102 -1.477 RESID 9 (F): HA 4.172 4.172 4.084 0.088 RESID 9 (F): C 177.620 177.620 176.652 0.968 RESID 9 (F): CA 61.072 61.072 61.370 -0.298 RESID 9 (F): CB 38.838 38.838 39.050 -0.212 RESID 9 (F): H 8.071 8.071 8.054 0.017 RESID 10 (Y): N 117.829 117.829 118.983 -1.154 RESID 10 (Y): HA 4.190 4.190 4.159 0.031 RESID 10 (Y): C 177.743 177.743 177.330 0.413 RESID 10 (Y): CA 61.209 61.209 62.247 -1.038 RESID 10 (Y): CB 38.715 38.715 38.993 -0.278 RESID 10 (Y): H 8.204 8.204 7.946 0.258 RESID 11 (T): N 115.545 115.545 114.822 0.723 RESID 11 (T): HA 3.875 3.875 3.957 -0.082 RESID 11 (T): C 175.937 175.937 176.880 -0.943 RESID 11 (T): CA 67.187 67.187 65.865 1.322 RESID 11 (T): CB 68.579 68.579 68.678 -0.099 RESID 11 (T): H 7.934 7.934 8.039 -0.105 RESID 12 (I): N 120.096 120.096 120.160 -0.064 RESID 12 (I): HA 3.682 3.682 3.714 -0.032 RESID 12 (I): C 175.863 175.863 177.391 -1.528 RESID 12 (I): CA 64.821 64.821 64.903 -0.082 RESID 12 (I): CB 37.956 37.956 36.870 1.086 RESID 12 (I): H 8.172 8.172 8.141 0.031 RESID 13 (N): N 114.444 114.444 117.112 -2.668 RESID 13 (N): HA 4.393 4.393 4.362 0.031 RESID 13 (N): C 174.880 174.880 176.313 -1.433 RESID 13 (N): CA 55.257 55.257 55.314 -0.057 RESID 13 (N): CB 39.546 39.546 37.971 1.575 RESID 13 (N): H 7.731 7.731 7.471 0.260 RESID 14 (L): N 115.306 115.306 119.040 -3.734 RESID 14 (L): HA 4.346 4.346 3.934 0.412 RESID 14 (L): C 177.427 177.427 177.670 -0.243 RESID 14 (L): CA 56.370 56.370 56.373 -0.003 RESID 14 (L): CB 41.766 41.766 42.405 -0.639 RESID 14 (L): H 7.381 7.381 7.250 0.131 RESID 15 (I): N 117.935 117.935 119.380 -1.445 RESID 15 (I): HA 3.598 3.598 3.689 -0.091 RESID 15 (I): CA 65.452 65.452 62.350 3.102 RESID 15 (I): CB 37.681 37.681 36.739 0.942 RESID 15 (I): H 8.135 8.135 7.383 0.752 RESID 17 (P): HA 4.046 4.046 4.317 -0.271 RESID 17 (P): C 177.518 177.518 178.808 -1.290 RESID 17 (P): CA 66.645 66.645 65.476 1.169 RESID 17 (P): CB 30.966 30.966 30.900 0.066 RESID 18 (C): N 113.411 113.411 118.000 -4.589 RESID 18 (C): HA 3.951 3.951 4.005 -0.054 RESID 18 (C): C 177.617 177.617 176.884 0.733 RESID 18 (C): CA 64.488 64.488 63.073 1.415 RESID 18 (C): CB 26.768 26.768 27.547 -0.779 RESID 18 (C): H 7.338 7.338 7.399 -0.061 RESID 19 (V): N 121.720 121.720 117.209 4.511 RESID 19 (V): HA 3.521 3.521 3.861 -0.340 RESID 19 (V): C 178.069 178.069 177.341 0.728 RESID 19 (V): CA 67.065 67.065 64.936 2.129 RESID 19 (V): CB 31.752 31.752 31.434 0.318 RESID 19 (V): H 8.587 8.587 7.706 0.881 RESID 20 (L): N 121.731 121.731 122.536 -0.805 RESID 20 (L): HA 4.021 4.021 4.044 -0.023 RESID 20 (L): C 177.989 177.989 178.762 -0.773 RESID 20 (L): CA 58.649 58.649 58.031 0.619 RESID 20 (L): CB 41.934 41.934 42.140 -0.206 RESID 20 (L): H 8.344 8.344 7.256 1.088 RESID 21 (I): N 117.403 117.403 118.533 -1.130 RESID 21 (I): HA 3.669 3.669 3.598 0.071 RESID 21 (I): C 176.947 176.947 177.983 -1.036 RESID 21 (I): CA 65.356 65.356 65.642 -0.286 RESID 21 (I): CB 37.918 37.918 37.893 0.025 RESID 21 (I): H 8.371 8.371 8.610 -0.239 RESID 22 (T): N 115.544 115.544 116.309 -0.765 RESID 22 (T): HA 3.681 3.681 3.954 -0.273 RESID 22 (T): C 176.073 176.073 176.489 -0.416 RESID 22 (T): CA 68.152 68.152 67.260 0.892 RESID 22 (T): CB 68.428 68.428 68.522 -0.093 RESID 22 (T): H 7.829 7.829 7.643 0.186 RESID 23 (S): N 116.192 116.192 118.081 -1.889 RESID 23 (S): HA 4.023 4.023 4.082 -0.059 RESID 23 (S): C 175.279 175.279 176.632 -1.353 RESID 23 (S): CA 63.884 63.884 61.821 2.063 RESID 23 (S): CB 62.971 62.971 62.830 0.141 RESID 23 (S): H 8.069 8.069 7.935 0.134 RESID 24 (L): N 120.855 120.855 123.015 -2.160 RESID 24 (L): HA 3.981 3.981 4.023 -0.042 RESID 24 (L): C 177.542 177.542 178.458 -0.916 RESID 24 (L): CA 58.036 58.036 57.663 0.373 RESID 24 (L): CB 41.941 41.941 41.650 0.291 RESID 24 (L): H 7.858 7.858 7.555 0.303 RESID 25 (A): N 119.507 119.507 121.002 -1.495 RESID 25 (A): HA 3.940 3.940 4.110 -0.170 RESID 25 (A): C 177.915 177.915 179.832 -1.917 RESID 25 (A): CA 55.612 55.612 54.958 0.654 RESID 25 (A): CB 18.251 18.251 18.510 -0.259 RESID 25 (A): H 8.141 8.141 7.679 0.462 RESID 26 (I): N 115.689 115.689 119.154 -3.465 RESID 26 (I): HA 3.798 3.798 3.716 0.082 RESID 26 (I): C 177.729 177.729 177.853 -0.124 RESID 26 (I): CA 65.340 65.340 64.993 0.347 RESID 26 (I): CB 37.830 37.830 37.866 -0.036 RESID 26 (I): H 8.012 8.012 7.638 0.374 RESID 27 (L): N 118.567 118.567 120.656 -2.089 RESID 27 (L): HA 4.006 4.006 3.908 0.098 RESID 27 (L): C 178.364 178.364 179.084 -0.720 RESID 27 (L): CA 58.737 58.737 58.531 0.206 RESID 27 (L): CB 41.837 41.837 41.885 -0.048 RESID 27 (L): H 8.045 8.045 7.935 0.110 RESID 28 (V): N 113.720 113.720 117.304 -3.584 RESID 28 (V): HA 3.575 3.575 3.701 -0.126 RESID 28 (V): C 177.809 177.809 177.789 0.020 RESID 28 (V): CA 66.013 66.013 66.009 0.004 RESID 28 (V): CB 32.050 32.050 31.439 0.611 RESID 28 (V): H 8.008 8.008 7.548 0.460 RESID 29 (F): N 115.458 115.458 116.927 -1.469 RESID 29 (F): HA 4.209 4.209 4.284 -0.075 RESID 29 (F): C 176.366 176.366 177.778 -1.412 RESID 29 (F): CA 60.858 60.858 61.563 -0.705 RESID 29 (F): CB 39.597 39.597 39.810 -0.213 RESID 29 (F): H 7.915 7.915 7.494 0.421 RESID 30 (Y): N 115.649 115.649 116.518 -0.869 RESID 30 (Y): HA 4.241 4.241 4.542 -0.301 RESID 30 (Y): C 175.388 175.388 176.106 -0.718 RESID 30 (Y): CA 59.386 59.386 58.724 0.662 RESID 30 (Y): CB 39.640 39.640 38.712 0.928 RESID 30 (Y): H 8.002 8.002 7.820 0.182 RESID 31 (L): N 121.144 121.144 120.132 1.012 RESID 31 (L): HA 4.448 4.448 4.742 -0.294 RESID 31 (L): CA 54.149 54.149 51.336 2.813 RESID 31 (L): CB 42.336 42.336 44.011 -1.675 RESID 31 (L): H 7.514 7.514 7.582 -0.068 RESID 32 (P): C 176.530 176.530 176.004 0.526 RESID 33 (S): N 115.448 115.448 119.517 -4.069 RESID 33 (S): HA 4.317 4.317 4.645 -0.328 RESID 33 (S): C 174.174 174.174 173.398 0.776 RESID 33 (S): CA 59.954 59.954 58.508 1.446 RESID 33 (S): H 8.370 8.370 8.060 0.310 RESID 34 (D): N 119.694 119.694 125.967 -6.273 RESID 34 (D): HA 4.585 4.585 4.716 -0.131 RESID 34 (D): C 175.971 175.971 176.549 -0.578 RESID 34 (D): CA 54.442 54.442 54.245 0.197 RESID 34 (D): CB 41.240 41.240 40.910 0.330 RESID 34 (D): H 8.209 8.209 8.596 -0.387 RESID 35 (C): N 114.872 114.872 118.642 -3.770 RESID 35 (C): HA 4.203 4.203 4.356 -0.153 RESID 35 (C): C 175.147 175.147 176.187 -1.040 RESID 35 (C): CA 61.121 61.121 60.087 1.034 RESID 35 (C): CB 27.886 27.886 28.719 -0.833 RESID 35 (C): H 7.750 7.750 8.092 -0.342 RESID 36 (G): N 110.059 110.059 107.499 2.560 RESID 36 (G): C 174.391 174.391 175.026 -0.635 RESID 36 (G): CA 46.287 46.287 44.927 1.360 RESID 36 (G): H 8.357 8.357 7.849 0.508 RESID 37 (E): N 121.785 121.785 121.417 0.368 RESID 37 (E): HA 4.066 4.066 3.922 0.144 RESID 37 (E): C 176.536 176.536 177.902 -1.366 RESID 37 (E): CA 58.526 58.526 59.145 -0.619 RESID 37 (E): CB 29.730 29.730 29.512 0.218 RESID 37 (E): H 8.359 8.359 8.755 -0.396 RESID 38 (K): N 123.927 123.927 119.007 4.920 RESID 38 (K): HA 4.123 4.123 3.988 0.135 RESID 38 (K): C 177.544 177.544 179.313 -1.769 RESID 38 (K): CA 58.569 58.569 59.160 -0.591 RESID 38 (K): CB 31.677 31.677 31.738 -0.061 RESID 38 (K): H 8.226 8.226 8.275 -0.049 RESID 39 (M): N 117.932 117.932 118.474 -0.542 RESID 39 (M): HA 4.135 4.135 4.137 -0.002 RESID 39 (M): C 178.602 178.602 178.455 0.147 RESID 39 (M): CA 58.851 58.851 59.148 -0.297 RESID 39 (M): CB 32.220 32.220 32.409 -0.189 RESID 39 (M): H 8.262 8.262 7.685 0.577 RESID 40 (T): N 117.201 117.201 116.155 1.046 RESID 40 (T): HA 3.673 3.673 3.985 -0.312 RESID 40 (T): C 175.927 175.927 176.847 -0.920 RESID 40 (T): CA 67.352 67.352 66.460 0.892 RESID 40 (T): H 8.341 8.341 7.669 0.672 RESID 41 (L): N 120.040 120.040 122.608 -2.568 RESID 41 (L): HA 4.052 4.052 4.211 -0.159 RESID 41 (L): C 177.809 177.809 177.747 0.062 RESID 41 (L): CA 58.387 58.387 57.512 0.875 RESID 41 (L): H 8.181 8.181 7.758 0.423 RESID 42 (C): N 117.556 117.556 119.135 -1.579 RESID 42 (C): HA 3.952 3.952 3.995 -0.043 RESID 42 (C): C 176.460 176.460 176.906 -0.446 RESID 42 (C): CA 64.496 64.496 63.253 1.243 RESID 42 (C): CB 26.833 26.833 27.353 -0.520 RESID 42 (C): H 7.949 7.949 7.765 0.184 RESID 43 (I): N 117.336 117.336 120.018 -2.682 RESID 43 (I): HA 3.629 3.629 3.615 0.014 RESID 43 (I): C 177.256 177.256 177.697 -0.441 RESID 43 (I): CA 65.075 65.075 65.142 -0.067 RESID 43 (I): CB 37.944 37.944 37.873 0.070 RESID 43 (I): H 8.347 8.347 7.619 0.728 RESID 44 (S): N 116.243 116.243 116.831 -0.588 RESID 44 (S): HA 4.083 4.083 4.117 -0.034 RESID 44 (S): C 176.305 176.305 176.648 -0.343 RESID 44 (S): CA 63.348 63.348 62.005 1.343 RESID 44 (S): CB 62.954 62.954 63.040 -0.086 RESID 44 (S): H 8.064 8.064 7.460 0.604 RESID 45 (V): N 120.333 120.333 121.443 -1.110 RESID 45 (V): HA 3.516 3.516 3.739 -0.223 RESID 45 (V): C 177.247 177.247 177.971 -0.724 RESID 45 (V): CA 66.938 66.938 66.681 0.257 RESID 45 (V): CB 31.760 31.760 31.446 0.314 RESID 45 (V): H 8.036 8.036 8.268 -0.232 RESID 46 (L): N 119.430 119.430 120.428 -0.998 RESID 46 (L): HA 3.948 3.948 4.099 -0.151 RESID 46 (L): C 180.032 180.032 178.849 1.183 RESID 46 (L): CA 58.526 58.526 57.983 0.543 RESID 46 (L): CB 41.985 41.985 41.983 0.002 RESID 46 (L): H 7.959 7.959 7.464 0.495 RESID 47 (L): N 121.110 121.110 121.034 0.076 RESID 47 (L): HA 3.998 3.998 4.084 -0.086 RESID 47 (L): C 177.985 177.985 179.298 -1.313 RESID 47 (L): CA 58.439 58.439 57.686 0.753 RESID 47 (L): CB 42.046 42.046 40.715 1.331 RESID 47 (L): H 8.695 8.695 8.247 0.448 RESID 48 (A): N 121.251 121.251 121.401 -0.150 RESID 48 (A): HA 3.845 3.845 4.020 -0.175 RESID 48 (A): C 178.834 178.834 179.776 -0.942 RESID 48 (A): CA 55.709 55.709 55.141 0.568 RESID 48 (A): CB 18.133 18.133 18.277 -0.144 RESID 48 (A): H 8.272 8.272 8.127 0.145 RESID 49 (L): N 116.290 116.290 118.855 -2.565 RESID 49 (L): HA 3.997 3.997 4.166 -0.169 RESID 49 (L): C 178.068 178.068 178.656 -0.588 RESID 49 (L): CA 58.308 58.308 58.060 0.247 RESID 49 (L): CB 41.946 41.946 41.906 0.040 RESID 49 (L): H 8.526 8.526 7.637 0.889 RESID 50 (T): N 115.495 115.495 115.586 -0.091 RESID 50 (T): HA 3.692 3.692 3.944 -0.252 RESID 50 (T): C 176.061 176.061 177.014 -0.953 RESID 50 (T): CA 68.786 68.786 66.457 2.329 RESID 50 (T): H 7.996 7.996 8.003 -0.007 RESID 51 (V): N 119.977 119.977 122.817 -2.840 RESID 51 (V): HA 3.496 3.496 3.657 -0.161 RESID 51 (V): C 177.063 177.063 177.893 -0.830 RESID 51 (V): CA 67.363 67.363 66.642 0.721 RESID 51 (V): CB 31.618 31.618 31.268 0.350 RESID 51 (V): H 8.145 8.145 7.498 0.647 RESID 52 (F): N 118.836 118.836 118.609 0.227 RESID 52 (F): HA 4.102 4.102 4.261 -0.159 RESID 52 (F): C 176.721 176.721 177.874 -1.153 RESID 52 (F): CA 61.639 61.639 61.860 -0.221 RESID 52 (F): CB 39.329 39.329 38.597 0.732 RESID 52 (F): H 8.354 8.354 7.495 0.859 RESID 53 (L): N 117.271 117.271 121.119 -3.848 RESID 53 (L): HA 3.872 3.872 4.072 -0.200 RESID 53 (L): C 179.184 179.184 178.444 0.740 RESID 53 (L): CA 57.857 57.857 58.605 -0.748 RESID 53 (L): CB 41.995 41.995 41.697 0.298 RESID 53 (L): H 8.438 8.438 8.735 -0.297 RESID 54 (L): N 119.310 119.310 119.081 0.229 RESID 54 (L): HA 4.007 4.007 3.996 0.011 RESID 54 (L): C 179.224 179.224 178.826 0.398 RESID 54 (L): CA 58.088 58.088 58.070 0.018 RESID 54 (L): CB 42.029 42.029 41.646 0.383 RESID 54 (L): H 8.147 8.147 8.004 0.143 RESID 55 (L): N 118.400 118.400 120.215 -1.815 RESID 55 (L): HA 4.100 4.100 3.905 0.195 RESID 55 (L): C 178.974 178.974 179.110 -0.136 RESID 55 (L): CA 57.861 57.861 58.467 -0.606 RESID 55 (L): CB 41.972 41.972 42.076 -0.104 RESID 55 (L): H 8.096 8.096 7.479 0.617 RESID 56 (I): N 115.919 115.919 118.608 -2.689 RESID 56 (I): HA 3.856 3.856 3.624 0.232 RESID 56 (I): C 176.763 176.763 178.541 -1.778 RESID 56 (I): CA 63.511 63.511 65.101 -1.590 RESID 56 (I): CB 37.689 37.689 37.824 -0.135 RESID 56 (I): H 8.028 8.028 8.148 -0.120 RESID 57 (S): N 114.862 114.862 114.869 -0.007 RESID 57 (S): HA 4.178 4.178 4.191 -0.013 RESID 57 (S): C 175.258 175.258 176.037 -0.779 RESID 57 (S): CA 60.946 60.946 61.344 -0.398 RESID 57 (S): CB 63.558 63.558 63.058 0.500 RESID 57 (S): H 7.689 7.689 8.088 -0.399 RESID 58 (K): N 118.080 118.080 120.447 -2.367 RESID 58 (K): HA 4.287 4.287 4.165 0.122 RESID 58 (K): C 176.668 176.668 176.193 0.475 RESID 58 (K): CA 56.107 56.107 57.150 -1.043 RESID 58 (K): CB 32.064 32.064 33.055 -0.991 RESID 58 (K): H 7.595 7.595 7.463 0.132 RESID 59 (I): N 116.926 116.926 117.658 -0.732 RESID 59 (I): HA 4.034 4.034 3.962 0.072 RESID 59 (I): C 175.226 175.226 174.791 0.435 RESID 59 (I): CA 62.384 62.384 62.129 0.255 RESID 59 (I): CB 38.073 38.073 37.431 0.642 RESID 59 (I): H 7.706 7.706 7.208 0.498 RESID 60 (V): N 119.235 119.235 121.487 -2.252 RESID 60 (V): HA 4.326 4.326 4.522 -0.196 RESID 60 (V): CA 59.747 59.747 60.073 -0.326 RESID 60 (V): CB 32.266 32.266 32.289 -0.023 RESID 60 (V): H 7.586 7.586 7.927 -0.341 RESID 61 (P): HA 4.644 4.644 4.326 0.318 RESID 61 (P): CA 61.521 61.521 61.374 0.147 RESID 61 (P): CB 31.136 31.136 31.546 -0.410 RESID 62 (P): HA 4.491 4.491 4.425 0.066 RESID 62 (P): C 176.912 176.912 176.036 0.876 RESID 62 (P): CA 63.243 63.243 64.078 -0.835 RESID 62 (P): CB 31.878 31.878 32.160 -0.282 RESID 63 (T): N 111.607 111.607 109.511 2.096 RESID 63 (T): HA 4.447 4.447 4.361 0.086 RESID 63 (T): C 174.725 174.725 173.622 1.103 RESID 63 (T): CA 61.245 61.245 60.514 0.731 RESID 63 (T): CB 69.807 69.807 70.254 -0.447 RESID 63 (T): H 7.915 7.915 7.456 0.459 RESID 64 (S): N 116.516 116.516 123.509 -6.993 RESID 64 (S): HA 4.411 4.411 4.393 0.018 RESID 64 (S): C 174.580 174.580 174.154 0.426 RESID 64 (S): CA 58.608 58.608 59.581 -0.973 RESID 64 (S): CB 63.742 63.742 63.008 0.735 RESID 64 (S): H 8.127 8.127 8.570 -0.443 RESID 65 (S): N 116.921 116.921 120.937 -4.016 RESID 65 (S): HA 4.453 4.453 4.875 -0.422 RESID 65 (S): C 174.100 174.100 173.536 0.564 RESID 65 (S): CA 58.584 58.584 57.462 1.122 RESID 65 (S): CB 63.668 63.668 65.541 -1.873 RESID 65 (S): H 8.169 8.169 8.069 0.101 RESID 66 (D): N 120.478 120.478 120.973 -0.495 RESID 66 (D): HA 4.624 4.624 4.863 -0.239 RESID 66 (D): C 175.730 175.730 175.040 0.690 RESID 66 (D): CA 54.245 54.245 54.467 -0.222 RESID 66 (D): CB 41.195 41.195 40.913 0.282 RESID 66 (D): H 8.154 8.154 8.566 -0.412 RESID 67 (S): N 115.159 115.159 116.480 -1.321 RESID 67 (S): HA 4.528 4.528 4.801 -0.273 RESID 67 (S): CA 56.493 56.493 57.061 -0.568 RESID 67 (S): CB 63.604 63.604 64.176 -0.572 RESID 67 (S): H 7.930 7.930 7.684 0.246 RESID 68 (P): HA 4.395 4.395 4.555 -0.160 RESID 68 (P): C 176.652 176.652 176.213 0.439 RESID 68 (P): CA 63.593 63.593 62.876 0.717 RESID 68 (P): CB 31.352 31.352 32.238 -0.886 RESID 69 (S): N 115.859 115.859 117.034 -1.175 RESID 69 (S): HA 4.436 4.436 4.731 -0.295 RESID 69 (S): C 174.611 174.611 175.624 -1.013 RESID 69 (S): CA 58.264 58.264 57.691 0.574 RESID 69 (S): CB 63.919 63.919 64.073 -0.154 RESID 69 (S): H 8.256 8.256 8.196 0.060 RESID 70 (V): N 117.241 117.241 120.922 -3.681 RESID 70 (V): HA 3.802 3.802 4.100 -0.298 RESID 70 (V): C 177.772 177.772 177.517 0.255 RESID 70 (V): CA 66.644 66.644 64.506 2.138 RESID 70 (V): CB 31.896 31.896 31.114 0.781 RESID 70 (V): H 8.211 8.211 7.954 0.257 RESID 71 (G): N 106.999 106.999 107.211 -0.212 RESID 71 (G): C 175.551 175.551 176.083 -0.532 RESID 71 (G): CA 47.245 47.245 46.833 0.412 RESID 71 (G): H 8.566 8.566 8.424 0.142 RESID 72 (E): N 121.376 121.376 122.842 -1.466 RESID 72 (E): HA 3.889 3.889 4.011 -0.122 RESID 72 (E): C 178.495 178.495 178.785 -0.290 RESID 72 (E): CA 60.118 60.118 59.635 0.483 RESID 72 (E): CB 29.590 29.590 28.942 0.648 RESID 72 (E): H 7.919 7.919 7.486 0.433 RESID 73 (Y): N 117.643 117.643 117.643 0.000 RESID 73 (Y): HA 4.062 4.062 4.307 -0.245 RESID 73 (Y): C 179.921 179.921 178.642 1.279 RESID 73 (Y): CA 62.130 62.130 59.778 2.352 RESID 73 (Y): CB 38.917 38.917 37.690 1.227 RESID 73 (Y): H 8.095 8.095 7.022 1.073 RESID 74 (L): N 121.712 121.712 121.015 0.697 RESID 74 (L): HA 4.063 4.063 4.062 0.001 RESID 74 (L): C 178.385 178.385 178.608 -0.223 RESID 74 (L): CA 58.474 58.474 57.516 0.958 RESID 74 (L): CB 41.938 41.938 41.575 0.363 RESID 74 (L): H 8.615 8.615 7.834 0.781 RESID 75 (M): N 119.087 119.087 119.399 -0.312 RESID 75 (M): HA 4.056 4.056 4.079 -0.023 RESID 75 (M): C 177.851 177.851 178.521 -0.670 RESID 75 (M): CA 59.166 59.166 58.973 0.193 RESID 75 (M): CB 32.093 32.093 32.334 -0.241 RESID 75 (M): H 8.362 8.362 8.010 0.352 RESID 76 (F): N 117.788 117.788 117.675 0.113 RESID 76 (F): HA 4.105 4.105 4.303 -0.198 RESID 76 (F): C 177.305 177.305 177.450 -0.145 RESID 76 (F): CA 61.376 61.376 61.481 -0.105 RESID 76 (F): CB 38.961 38.961 38.943 0.018 RESID 76 (F): H 8.471 8.471 7.955 0.516 RESID 77 (T): N 115.298 115.298 116.875 -1.577 RESID 77 (T): HA 3.673 3.673 4.073 -0.400 RESID 77 (T): C 176.057 176.057 176.344 -0.287 RESID 77 (T): CA 68.423 68.423 67.078 1.345 RESID 77 (T): CB 68.204 68.204 68.752 -0.548 RESID 77 (T): H 8.179 8.179 8.139 0.040 RESID 78 (M): N 119.204 119.204 120.201 -0.997 RESID 78 (M): HA 4.092 4.092 4.238 -0.146 RESID 78 (M): C 179.421 179.421 178.552 0.869 RESID 78 (M): CA 58.810 58.810 59.169 -0.359 RESID 78 (M): CB 32.176 32.176 32.162 0.014 RESID 78 (M): H 8.310 8.310 8.386 -0.076 RESID 79 (V): N 122.115 122.115 120.397 1.718 RESID 79 (V): HA 3.492 3.492 3.618 -0.126 RESID 79 (V): C 176.866 176.866 177.845 -0.979 RESID 79 (V): CA 67.374 67.374 66.302 1.072 RESID 79 (V): CB 31.615 31.615 31.569 0.046 RESID 79 (V): H 8.239 8.239 7.426 0.813 RESID 80 (L): N 120.240 120.240 120.513 -0.273 RESID 80 (L): HA 3.939 3.939 4.050 -0.111 RESID 80 (L): C 180.078 180.078 178.759 1.319 RESID 80 (L): CA 58.597 58.597 58.382 0.215 RESID 80 (L): CB 41.941 41.941 42.243 -0.302 RESID 80 (L): H 8.058 8.058 7.592 0.466 RESID 81 (V): N 120.008 120.008 118.140 1.868 RESID 81 (V): HA 3.458 3.458 3.540 -0.082 RESID 81 (V): C 177.670 177.670 177.626 0.044 RESID 81 (V): CA 67.337 67.337 67.185 0.152 RESID 81 (V): CB 31.615 31.615 31.665 -0.050 RESID 81 (V): H 8.800 8.800 8.201 0.599 RESID 82 (T): N 116.872 116.872 116.898 -0.026 RESID 82 (T): HA 3.676 3.676 3.921 -0.245 RESID 82 (T): C 176.268 176.268 176.429 -0.161 RESID 82 (T): CA 68.590 68.590 66.862 1.728 RESID 82 (T): CB 68.468 68.468 68.685 -0.217 RESID 82 (T): H 8.109 8.109 7.729 0.380 RESID 83 (F): N 119.777 119.777 121.736 -1.959 RESID 83 (F): HA 4.081 4.081 4.175 -0.094 RESID 83 (F): C 178.015 178.015 176.948 1.067 RESID 83 (F): CA 61.612 61.612 60.393 1.219 RESID 83 (F): CB 38.686 38.686 38.921 -0.235 RESID 83 (F): H 8.754 8.754 7.625 1.129 RESID 84 (S): N 117.769 117.769 115.423 2.346 RESID 84 (S): HA 4.091 4.091 3.701 0.390 RESID 84 (S): C 175.899 175.899 176.615 -0.716 RESID 84 (S): CA 63.269 63.269 61.214 2.055 RESID 84 (S): CB 62.962 62.962 62.721 0.241 RESID 84 (S): H 8.335 8.335 7.674 0.661 RESID 85 (I): N 122.986 122.986 121.189 1.797 RESID 85 (I): HA 3.649 3.649 3.653 -0.004 RESID 85 (I): C 177.778 177.778 177.679 0.099 RESID 85 (I): CA 65.504 65.504 64.271 1.233 RESID 85 (I): CB 38.115 38.115 36.781 1.334 RESID 85 (I): H 8.187 8.187 7.717 0.470 RESID 86 (V): N 117.289 117.289 118.329 -1.040 RESID 86 (V): HA 3.509 3.509 3.584 -0.075 RESID 86 (V): C 177.816 177.816 178.224 -0.408 RESID 86 (V): CA 67.047 67.047 67.036 0.011 RESID 86 (V): CB 31.597 31.597 30.717 0.880 RESID 86 (V): H 8.367 8.367 7.843 0.524 RESID 87 (T): N 116.788 116.788 115.389 1.399 RESID 87 (T): HA 3.758 3.758 3.746 0.012 RESID 87 (T): C 176.095 176.095 176.773 -0.678 RESID 87 (T): CA 67.248 67.248 65.760 1.488 RESID 87 (T): H 8.007 8.007 7.340 0.667 RESID 88 (S): N 116.157 116.157 118.319 -2.162 RESID 88 (S): HA 4.018 4.018 4.130 -0.112 RESID 88 (S): C 174.932 174.932 176.125 -1.193 RESID 88 (S): CA 62.717 62.717 61.692 1.025 RESID 88 (S): CB 62.954 62.954 62.422 0.532 RESID 88 (S): H 7.662 7.662 7.595 0.067 RESID 89 (V): N 117.956 117.956 121.180 -3.224 RESID 89 (V): HA 3.516 3.516 3.682 -0.166 RESID 89 (V): CA 67.266 67.266 66.431 0.835 RESID 89 (V): H 8.274 8.274 8.272 0.002 RESID 90 (C): N 116.319 116.319 117.325 -1.006 RESID 90 (C): HA 4.229 4.229 4.054 0.175 RESID 90 (C): C 175.174 175.174 176.166 -0.992 RESID 90 (C): CA 62.618 62.618 62.942 -0.324 RESID 90 (C): CB 26.791 26.791 26.312 0.478 RESID 90 (C): H 7.654 7.654 7.459 0.195 RESID 91 (V): N 115.534 115.534 118.681 -3.147 RESID 91 (V): HA 3.626 3.626 3.749 -0.123 RESID 91 (V): C 176.038 176.038 177.982 -1.944 RESID 91 (V): CA 63.608 63.608 65.839 -2.231 RESID 91 (V): CB 31.922 31.922 31.551 0.371 RESID 91 (V): H 7.760 7.760 7.367 0.393 RESID 92 (L): N 119.713 119.713 118.954 0.759 RESID 92 (L): HA 4.240 4.240 4.069 0.171 RESID 92 (L): C 176.769 176.769 177.527 -0.758 RESID 92 (L): CA 55.590 55.590 56.740 -1.150 RESID 92 (L): CB 41.932 41.932 41.421 0.511 RESID 92 (L): H 7.732 7.732 7.522 0.210 RESID 93 (N): N 117.817 117.817 117.138 0.679 RESID 93 (N): HA 4.676 4.676 4.737 -0.061 RESID 93 (N): C 174.955 174.955 174.280 0.675 RESID 93 (N): CA 53.255 53.255 53.119 0.136 RESID 93 (N): CB 39.508 39.508 37.655 1.853 RESID 93 (N): H 7.916 7.916 7.684 0.232 RESID 94 (V): N 118.650 118.650 122.129 -3.479 RESID 94 (V): HA 4.024 4.024 4.463 -0.439 RESID 94 (V): C 175.740 175.740 174.737 1.003 RESID 94 (V): CA 62.532 62.532 61.247 1.285 RESID 94 (V): CB 32.632 32.632 34.036 -1.404 RESID 94 (V): H 7.730 7.730 7.857 -0.127 RESID 95 (H): N 121.293 121.293 123.253 -1.960 RESID 95 (H): HA 4.619 4.619 4.728 -0.109 RESID 95 (H): C 174.146 174.146 174.318 -0.172 RESID 95 (H): CA 55.582 55.582 55.981 -0.399 RESID 95 (H): CB 29.755 29.755 30.856 -1.101 RESID 95 (H): H 8.341 8.341 8.624 -0.283 RESID 96 (H): N 122.728 122.728 119.235 3.493 RESID 96 (H): HA 4.635 4.635 4.473 0.162 RESID 96 (H): CA 55.582 55.582 56.803 -1.221 RESID 96 (H): CB 29.773 29.773 29.669 0.104 RESID 96 (H): H 8.333 8.333 8.277 0.056 RESID 97 (R): HA 4.295 4.295 4.688 -0.393 RESID 97 (R): C 175.776 175.776 174.505 1.271 RESID 97 (R): CA 56.230 56.230 55.796 0.434 RESID 97 (R): CB 31.030 31.030 31.141 -0.111 RESID 98 (S): N 118.439 118.439 121.285 -2.846 RESID 98 (S): HA 4.736 4.736 4.998 -0.262 RESID 98 (S): CA 56.614 56.614 56.554 0.060 RESID 98 (S): CB 63.622 63.622 65.615 -1.993 RESID 98 (S): H 8.250 8.250 8.393 -0.143 RESID 99 (P): HA 4.394 4.394 4.459 -0.065 RESID 99 (P): C 176.879 176.879 176.879 0.000 RESID 99 (P): CA 63.697 63.697 64.422 -0.725 RESID 99 (P): CB 32.046 32.046 32.119 -0.073 RESID 100 (E): N 120.297 120.297 118.133 2.164 RESID 100 (E): HA 4.299 4.299 4.572 -0.273 RESID 100 (E): C 176.576 176.576 175.317 1.259 RESID 100 (E): CA 56.467 56.467 55.327 1.140 RESID 100 (E): CB 29.944 29.944 31.233 -1.289 RESID 100 (E): H 8.391 8.391 7.900 0.491 RESID 101 (T): N 114.144 114.144 114.974 -0.830 RESID 101 (T): HA 4.280 4.280 4.676 -0.396 RESID 101 (T): C 174.515 174.515 174.031 0.484 RESID 101 (T): CA 61.975 61.975 62.082 -0.107 RESID 101 (T): CB 69.817 69.817 68.927 0.890 RESID 101 (T): H 7.946 7.946 8.601 -0.655 RESID 102 (H): N 120.429 120.429 123.236 -2.807 RESID 102 (H): HA 4.750 4.750 4.799 -0.049 RESID 102 (H): C 174.764 174.764 174.248 0.516 RESID 102 (H): CA 55.685 55.685 55.895 -0.210 RESID 102 (H): CB 29.245 29.245 30.338 -1.093 RESID 102 (H): H 8.459 8.459 8.532 -0.073 RESID 103 (T): N 114.319 114.319 113.314 1.005 RESID 103 (T): HA 4.345 4.345 4.548 -0.203 RESID 103 (T): C 175.087 175.087 174.930 0.157 RESID 103 (T): CA 61.976 61.976 61.432 0.544 RESID 103 (T): CB 69.831 69.831 70.870 -1.039 RESID 103 (T): H 8.068 8.068 7.772 0.296 RESID 104 (G): N 111.143 111.143 110.999 0.144 RESID 104 (G): C 174.757 174.757 173.649 1.108 RESID 104 (G): CA 45.602 45.602 44.599 1.002 RESID 104 (G): H 8.389 8.389 8.455 -0.066 RESID 105 (G): N 108.642 108.642 105.678 2.964 RESID 105 (G): C 174.892 174.892 173.980 0.912 RESID 105 (G): CA 45.602 45.602 45.181 0.421 RESID 105 (G): H 8.272 8.272 9.574 -1.302 RESID 106 (G): N 108.820 108.820 107.091 1.729 RESID 106 (G): C 174.886 174.886 174.546 0.340 RESID 106 (G): CA 45.602 45.602 45.138 0.465 RESID 106 (G): H 8.359 8.359 8.269 0.090 RESID 107 (G): N 108.550 108.550 106.301 2.249 RESID 107 (G): C 174.886 174.886 174.767 0.119 RESID 107 (G): CA 45.602 45.602 44.523 1.079 RESID 107 (G): H 8.338 8.338 8.281 0.057 RESID 108 (G): N 108.519 108.519 106.977 1.542 RESID 108 (G): C 175.411 175.411 175.853 -0.442 RESID 108 (G): CA 45.807 45.807 44.848 0.959 RESID 108 (G): H 8.336 8.336 8.306 0.030 RESID 109 (I): N 120.914 120.914 121.437 -0.523 RESID 109 (I): HA 3.976 3.976 3.827 0.149 RESID 109 (I): C 176.019 176.019 175.758 0.261 RESID 109 (I): CA 62.927 62.927 64.365 -1.438 RESID 109 (I): CB 38.073 38.073 37.561 0.512 RESID 109 (I): H 8.233 8.233 8.458 -0.225 RESID 110 (D): N 121.149 121.149 120.315 0.834 RESID 110 (D): HA 4.252 4.252 4.610 -0.358 RESID 110 (D): C 177.648 177.648 178.793 -1.145 RESID 110 (D): CA 56.801 56.801 57.877 -1.076 RESID 110 (D): CB 40.181 40.181 39.818 0.363 RESID 110 (D): H 8.369 8.369 8.589 -0.220 RESID 111 (R): N 119.198 119.198 120.413 -1.215 RESID 111 (R): HA 3.989 3.989 4.267 -0.278 RESID 111 (R): C 177.502 177.502 179.014 -1.512 RESID 111 (R): CA 58.720 58.720 58.338 0.382 RESID 111 (R): CB 30.103 30.103 29.634 0.469 RESID 111 (R): H 7.835 7.835 8.548 -0.713 RESID 112 (L): N 118.935 118.935 121.123 -2.188 RESID 112 (L): HA 4.003 4.003 4.162 -0.159 RESID 112 (L): C 178.356 178.356 178.691 -0.335 RESID 112 (L): CA 58.235 58.235 58.192 0.043 RESID 112 (L): CB 41.743 41.743 41.881 -0.138 RESID 112 (L): H 7.783 7.783 8.302 -0.519 RESID 113 (F): N 116.117 116.117 118.555 -2.438 RESID 113 (F): HA 4.084 4.084 4.245 -0.161 RESID 113 (F): C 177.092 177.092 178.503 -1.411 RESID 113 (F): CA 62.392 62.392 62.158 0.234 RESID 113 (F): CB 38.891 38.891 38.733 0.158 RESID 113 (F): H 8.072 8.072 7.897 0.174 RESID 114 (L): N 118.710 118.710 120.109 -1.399 RESID 114 (L): HA 4.001 4.001 4.114 -0.113 RESID 114 (L): C 178.210 178.210 178.951 -0.741 RESID 114 (L): CA 58.509 58.509 58.164 0.345 RESID 114 (L): CB 41.784 41.784 41.400 0.384 RESID 114 (L): H 7.881 7.881 8.520 -0.639 RESID 115 (W): N 117.801 117.801 121.983 -4.182 RESID 115 (W): HA 4.282 4.282 4.511 -0.229 RESID 115 (W): C 178.536 178.536 179.178 -0.642 RESID 115 (W): CA 60.744 60.744 60.828 -0.084 RESID 115 (W): CB 29.125 29.125 29.355 -0.230 RESID 115 (W): H 7.925 7.925 8.114 -0.189 RESID 116 (I): N 118.212 118.212 116.233 1.979 RESID 116 (I): HA 3.694 3.694 3.522 0.172 RESID 116 (I): C 177.423 177.423 177.808 -0.385 RESID 116 (I): CA 65.987 65.987 64.716 1.271 RESID 116 (I): CB 38.151 38.151 37.353 0.798 RESID 116 (I): H 8.355 8.355 8.089 0.266 RESID 117 (F): N 119.509 119.509 121.969 -2.460 RESID 117 (F): HA 4.094 4.094 4.469 -0.375 RESID 117 (F): C 177.389 177.389 176.888 0.501 RESID 117 (F): CA 61.945 61.945 60.318 1.627 RESID 117 (F): CB 38.939 38.939 39.371 -0.432 RESID 117 (F): H 8.419 8.419 7.687 0.732 RESID 118 (V): N 118.927 118.927 119.484 -0.557 RESID 118 (V): HA 3.510 3.510 3.364 0.146 RESID 118 (V): C 177.452 177.452 177.639 -0.187 RESID 118 (V): CA 67.440 67.440 66.257 1.183 RESID 118 (V): CB 31.462 31.462 31.433 0.029 RESID 118 (V): H 8.509 8.509 8.136 0.373 RESID 119 (F): N 118.638 118.638 121.229 -2.591 RESID 119 (F): HA 4.040 4.040 4.152 -0.112 RESID 119 (F): C 177.403 177.403 177.134 0.269 RESID 119 (F): CA 62.603 62.603 62.164 0.439 RESID 119 (F): CB 39.145 39.145 39.367 -0.222 RESID 119 (F): H 8.477 8.477 7.745 0.732 RESID 120 (V): N 118.660 118.660 119.756 -1.096 RESID 120 (V): HA 3.467 3.467 3.920 -0.453 RESID 120 (V): C 177.851 177.851 177.814 0.037 RESID 120 (V): CA 67.436 67.436 65.716 1.720 RESID 120 (V): CB 31.659 31.659 31.236 0.423 RESID 120 (V): H 8.705 8.705 7.855 0.850 RESID 121 (C): N 117.055 117.055 118.660 -1.605 RESID 121 (C): HA 3.902 3.902 3.967 -0.065 RESID 121 (C): C 177.629 177.629 176.236 1.393 RESID 121 (C): CA 64.339 64.339 62.954 1.385 RESID 121 (C): CB 26.789 26.789 26.990 -0.201 RESID 121 (C): H 7.981 7.981 7.888 0.093 RESID 122 (V): N 120.422 120.422 121.373 -0.951 RESID 122 (V): HA 3.479 3.479 3.655 -0.176 RESID 122 (V): C 176.923 176.923 178.297 -1.374 RESID 122 (V): CA 67.261 67.261 65.712 1.549 RESID 122 (V): CB 32.126 32.126 31.142 0.984 RESID 122 (V): H 8.487 8.487 7.869 0.618 RESID 123 (F): N 117.927 117.927 119.875 -1.948 RESID 123 (F): HA 4.034 4.034 4.061 -0.027 RESID 123 (F): C 178.151 178.151 177.476 0.675 RESID 123 (F): CA 62.094 62.094 60.799 1.295 RESID 123 (F): CB 38.637 38.637 38.294 0.343 RESID 123 (F): H 8.630 8.630 8.546 0.084 RESID 124 (G): N 106.539 106.539 106.410 0.129 RESID 124 (G): C 174.290 174.290 175.400 -1.110 RESID 124 (G): CA 47.551 47.551 47.017 0.534 RESID 124 (G): H 8.689 8.689 7.991 0.698 RESID 125 (T): N 117.059 117.059 117.008 0.051 RESID 125 (T): HA 3.649 3.649 3.849 -0.200 RESID 125 (T): C 176.231 176.231 176.850 -0.619 RESID 125 (T): CA 67.989 67.989 65.409 2.580 RESID 125 (T): H 7.553 7.553 8.212 -0.659 RESID 126 (I): N 119.538 119.538 120.837 -1.299 RESID 126 (I): HA 3.648 3.648 3.780 -0.132 RESID 126 (I): C 177.976 177.976 178.412 -0.436 RESID 126 (I): CA 65.715 65.715 62.965 2.750 RESID 126 (I): CB 37.830 37.830 36.090 1.740 RESID 126 (I): H 8.003 8.003 7.979 0.025 RESID 127 (G): N 105.404 105.404 108.359 -2.955 RESID 127 (G): C 174.597 174.597 175.242 -0.645 RESID 127 (G): CA 47.569 47.569 47.007 0.562 RESID 127 (G): H 8.438 8.438 7.621 0.817 RESID 128 (M): N 117.893 117.893 116.811 1.082 RESID 128 (M): HA 4.153 4.153 4.368 -0.215 RESID 128 (M): C 177.815 177.815 178.412 -0.597 RESID 128 (M): CA 58.198 58.198 57.425 0.773 RESID 128 (M): CB 32.113 32.113 33.123 -1.010 RESID 128 (M): H 7.821 7.821 7.418 0.403 RESID 129 (F): N 116.018 116.018 122.402 -6.384 RESID 129 (F): HA 4.134 4.134 4.224 -0.090 RESID 129 (F): C 175.863 175.863 176.336 -0.473 RESID 129 (F): CA 59.815 59.815 60.890 -1.075 RESID 129 (F): CB 39.090 39.090 39.587 -0.497 RESID 129 (F): H 7.797 7.797 8.317 -0.520 RESID 130 (L): N 115.806 115.806 118.956 -3.150 RESID 130 (L): HA 4.338 4.338 4.270 0.068 RESID 130 (L): C 177.219 177.219 176.750 0.469 RESID 130 (L): CA 55.467 55.467 54.318 1.149 RESID 130 (L): CB 42.424 42.424 41.851 0.573 RESID 130 (L): H 7.745 7.745 7.864 -0.119 RESID 131 (Q): N 118.630 118.630 119.648 -1.018 RESID 131 (Q): HA 4.104 4.104 4.100 0.004 RESID 131 (Q): CA 60.319 60.319 58.129 2.190 RESID 131 (Q): CB 26.821 26.821 27.401 -0.580 RESID 131 (Q): H 7.808 7.808 7.311 0.497 RESID 132 (P): HA 4.373 4.373 4.401 -0.028 RESID 132 (P): C 177.739 177.739 177.068 0.671 RESID 132 (P): CA 65.383 65.383 62.576 2.807 RESID 132 (P): CB 31.526 31.526 32.174 -0.648 RESID 133 (L): N 115.632 115.632 116.493 -0.861 RESID 133 (L): HA 4.064 4.064 4.189 -0.125 RESID 133 (L): C 176.918 176.918 176.107 0.811 RESID 133 (L): CA 56.401 56.401 56.906 -0.505 RESID 133 (L): CB 41.989 41.989 42.062 -0.073 RESID 133 (L): H 7.689 7.689 8.223 -0.534 RESID 134 (F): N 114.807 114.807 115.591 -0.784 RESID 134 (F): HA 4.529 4.529 4.643 -0.114 RESID 134 (F): C 175.245 175.245 174.705 0.540 RESID 134 (F): CA 57.738 57.738 57.157 0.581 RESID 134 (F): CB 39.609 39.609 40.248 -0.639 RESID 134 (F): H 7.679 7.679 7.408 0.271 RESID 135 (Q): N 118.318 118.318 118.449 -0.131 RESID 135 (Q): HA 4.315 4.315 4.158 0.157 RESID 135 (Q): C 175.361 175.361 176.219 -0.858 RESID 135 (Q): CA 56.107 56.107 58.045 -1.938 RESID 135 (Q): CB 29.866 29.866 29.028 0.838 RESID 135 (Q): H 7.651 7.651 8.864 -1.213 RESID 136 (E): N 120.684 120.684 120.108 0.576 RESID 136 (E): HA 4.311 4.311 4.743 -0.432 RESID 136 (E): C 175.153 175.153 176.024 -0.871 RESID 136 (E): CA 56.475 56.475 54.992 1.482 RESID 136 (E): CB 30.232 30.232 28.759 1.473 RESID 136 (E): H 8.109 8.109 8.506 -0.397 N HA C CA CB H RESID 4 (E): -4.634 -0.422 0.165 1.020 -0.570 -0.894 RESID 5 (E): -0.947 0.106 -1.086 -1.288 -0.162 -0.562 RESID 6 (E): -1.086 0.028 ----- -2.983 1.058 -0.740 RESID 7 (P): ----- -0.180 0.264 0.400 -0.251 ----- RESID 8 (L): 0.257 -0.217 -0.425 0.748 -0.155 0.538 RESID 9 (F): -1.477 0.088 0.968 -0.298 -0.212 0.017 RESID 10 (Y): -1.154 0.031 0.413 -1.038 -0.278 0.258 RESID 11 (T): 0.723 -0.082 -0.943 1.322 -0.099 -0.105 RESID 12 (I): -0.064 -0.032 -1.528 -0.082 1.086 0.031 RESID 13 (N): -2.668 0.031 -1.433 -0.057 1.575 0.260 RESID 14 (L): -3.734 0.412 -0.243 -0.003 -0.639 0.131 RESID 15 (I): -1.445 -0.091 ----- 3.102 0.942 0.752 RESID 17 (P): ----- -0.271 -1.290 1.169 0.066 ----- RESID 18 (C): -4.589 -0.054 0.733 1.415 -0.779 -0.061 RESID 19 (V): 4.511 -0.340 0.728 2.129 0.318 0.881 RESID 20 (L): -0.805 -0.023 -0.773 0.619 -0.206 1.088 RESID 21 (I): -1.130 0.071 -1.036 -0.286 0.025 -0.239 RESID 22 (T): -0.765 -0.273 -0.416 0.892 -0.093 0.186 RESID 23 (S): -1.889 -0.059 -1.353 2.063 0.141 0.134 RESID 24 (L): -2.160 -0.042 -0.916 0.373 0.291 0.303 RESID 25 (A): -1.495 -0.170 -1.917 0.654 -0.259 0.462 RESID 26 (I): -3.465 0.082 -0.124 0.347 -0.036 0.374 RESID 27 (L): -2.089 0.098 -0.720 0.206 -0.048 0.110 RESID 28 (V): -3.584 -0.126 0.020 0.004 0.611 0.460 RESID 29 (F): -1.469 -0.075 -1.412 -0.705 -0.213 0.421 RESID 30 (Y): -0.869 -0.301 -0.718 0.662 0.928 0.182 RESID 31 (L): 1.012 -0.294 ----- 2.813 -1.675 -0.068 RESID 32 (P): ----- ----- 0.526 ----- ----- ----- RESID 33 (S): -4.069 -0.328 0.776 1.446 ----- 0.310 RESID 34 (D): -6.273 -0.131 -0.578 0.197 0.330 -0.387 RESID 35 (C): -3.770 -0.153 -1.040 1.034 -0.833 -0.342 RESID 36 (G): 2.560 ----- -0.635 1.360 ----- 0.508 RESID 37 (E): 0.368 0.144 -1.366 -0.619 0.218 -0.396 RESID 38 (K): 4.920 0.135 -1.769 -0.591 -0.061 -0.049 RESID 39 (M): -0.542 -0.002 0.147 -0.297 -0.189 0.577 RESID 40 (T): 1.046 -0.312 -0.920 0.892 ----- 0.672 RESID 41 (L): -2.568 -0.159 0.062 0.875 ----- 0.423 RESID 42 (C): -1.579 -0.043 -0.446 1.243 -0.520 0.184 RESID 43 (I): -2.682 0.014 -0.441 -0.067 0.070 0.728 RESID 44 (S): -0.588 -0.034 -0.343 1.343 -0.086 0.604 RESID 45 (V): -1.110 -0.223 -0.724 0.257 0.314 -0.232 RESID 46 (L): -0.998 -0.151 1.183 0.543 0.002 0.495 RESID 47 (L): 0.076 -0.086 -1.313 0.753 1.331 0.448 RESID 48 (A): -0.150 -0.175 -0.942 0.568 -0.144 0.145 RESID 49 (L): -2.565 -0.169 -0.588 0.247 0.040 0.889 RESID 50 (T): -0.091 -0.252 -0.953 2.329 ----- -0.007 RESID 51 (V): -2.840 -0.161 -0.830 0.721 0.350 0.647 RESID 52 (F): 0.227 -0.159 -1.153 -0.221 0.732 0.859 RESID 53 (L): -3.848 -0.200 0.740 -0.748 0.298 -0.297 RESID 54 (L): 0.229 0.011 0.398 0.018 0.383 0.143 RESID 55 (L): -1.815 0.195 -0.136 -0.606 -0.104 0.617 RESID 56 (I): -2.689 0.232 -1.778 -1.590 -0.135 -0.120 RESID 57 (S): -0.007 -0.013 -0.779 -0.398 0.500 -0.399 RESID 58 (K): -2.367 0.122 0.475 -1.043 -0.991 0.132 RESID 59 (I): -0.732 0.072 0.435 0.255 0.642 0.498 RESID 60 (V): -2.252 -0.196 ----- -0.326 -0.023 -0.341 RESID 61 (P): ----- 0.318 ----- 0.147 -0.410 ----- RESID 62 (P): ----- 0.066 0.876 -0.835 -0.282 ----- RESID 63 (T): 2.096 0.086 1.103 0.731 -0.447 0.459 RESID 64 (S): -6.993 0.018 0.426 -0.973 0.735 -0.443 RESID 65 (S): -4.016 -0.422 0.564 1.122 -1.873 0.101 RESID 66 (D): -0.495 -0.239 0.690 -0.222 0.282 -0.412 RESID 67 (S): -1.321 -0.273 ----- -0.568 -0.572 0.246 RESID 68 (P): ----- -0.160 0.439 0.717 -0.886 ----- RESID 69 (S): -1.175 -0.295 -1.013 0.574 -0.154 0.060 RESID 70 (V): -3.681 -0.298 0.255 2.138 0.781 0.257 RESID 71 (G): -0.212 ----- -0.532 0.412 ----- 0.142 RESID 72 (E): -1.466 -0.122 -0.290 0.483 0.648 0.433 RESID 73 (Y): 0.000 -0.245 1.279 2.352 1.227 1.073 RESID 74 (L): 0.697 0.001 -0.223 0.958 0.363 0.781 RESID 75 (M): -0.312 -0.023 -0.670 0.193 -0.241 0.352 RESID 76 (F): 0.113 -0.198 -0.145 -0.105 0.018 0.516 RESID 77 (T): -1.577 -0.400 -0.287 1.345 -0.548 0.040 RESID 78 (M): -0.997 -0.146 0.869 -0.359 0.014 -0.076 RESID 79 (V): 1.718 -0.126 -0.979 1.072 0.046 0.813 RESID 80 (L): -0.273 -0.111 1.319 0.215 -0.302 0.466 RESID 81 (V): 1.868 -0.082 0.044 0.152 -0.050 0.599 RESID 82 (T): -0.026 -0.245 -0.161 1.728 -0.217 0.380 RESID 83 (F): -1.959 -0.094 1.067 1.219 -0.235 1.129 RESID 84 (S): 2.346 0.390 -0.716 2.055 0.241 0.661 RESID 85 (I): 1.797 -0.004 0.099 1.233 1.334 0.470 RESID 86 (V): -1.040 -0.075 -0.408 0.011 0.880 0.524 RESID 87 (T): 1.399 0.012 -0.678 1.488 ----- 0.667 RESID 88 (S): -2.162 -0.112 -1.193 1.025 0.532 0.067 RESID 89 (V): -3.224 -0.166 ----- 0.835 ----- 0.002 RESID 90 (C): -1.006 0.175 -0.992 -0.324 0.478 0.195 RESID 91 (V): -3.147 -0.123 -1.944 -2.231 0.371 0.393 RESID 92 (L): 0.759 0.171 -0.758 -1.150 0.511 0.210 RESID 93 (N): 0.679 -0.061 0.675 0.136 1.853 0.232 RESID 94 (V): -3.479 -0.439 1.003 1.285 -1.404 -0.127 RESID 95 (H): -1.960 -0.109 -0.172 -0.399 -1.101 -0.283 RESID 96 (H): 3.493 0.162 ----- -1.221 0.104 0.056 RESID 97 (R): ----- -0.393 1.271 0.434 -0.111 ----- RESID 98 (S): -2.846 -0.262 ----- 0.060 -1.993 -0.143 RESID 99 (P): ----- -0.065 0.000 -0.725 -0.073 ----- RESID 100 (E): 2.164 -0.273 1.259 1.140 -1.289 0.491 RESID 101 (T): -0.830 -0.396 0.484 -0.107 0.890 -0.655 RESID 102 (H): -2.807 -0.049 0.516 -0.210 -1.093 -0.073 RESID 103 (T): 1.005 -0.203 0.157 0.544 -1.039 0.296 RESID 104 (G): 0.144 ----- 1.108 1.002 ----- -0.066 RESID 105 (G): 2.964 ----- 0.912 0.421 ----- -1.302 RESID 106 (G): 1.729 ----- 0.340 0.465 ----- 0.090 RESID 107 (G): 2.249 ----- 0.119 1.079 ----- 0.057 RESID 108 (G): 1.542 ----- -0.442 0.959 ----- 0.030 RESID 109 (I): -0.523 0.149 0.261 -1.438 0.512 -0.225 RESID 110 (D): 0.834 -0.358 -1.145 -1.076 0.363 -0.220 RESID 111 (R): -1.215 -0.278 -1.512 0.382 0.469 -0.713 RESID 112 (L): -2.188 -0.159 -0.335 0.043 -0.138 -0.519 RESID 113 (F): -2.438 -0.161 -1.411 0.234 0.158 0.174 RESID 114 (L): -1.399 -0.113 -0.741 0.345 0.384 -0.639 RESID 115 (W): -4.182 -0.229 -0.642 -0.084 -0.230 -0.189 RESID 116 (I): 1.979 0.172 -0.385 1.271 0.798 0.266 RESID 117 (F): -2.460 -0.375 0.501 1.627 -0.432 0.732 RESID 118 (V): -0.557 0.146 -0.187 1.183 0.029 0.373 RESID 119 (F): -2.591 -0.112 0.269 0.439 -0.222 0.732 RESID 120 (V): -1.096 -0.453 0.037 1.720 0.423 0.850 RESID 121 (C): -1.605 -0.065 1.393 1.385 -0.201 0.093 RESID 122 (V): -0.951 -0.176 -1.374 1.549 0.984 0.618 RESID 123 (F): -1.948 -0.027 0.675 1.295 0.343 0.084 RESID 124 (G): 0.129 ----- -1.110 0.534 ----- 0.698 RESID 125 (T): 0.051 -0.200 -0.619 2.580 ----- -0.659 RESID 126 (I): -1.299 -0.132 -0.436 2.750 1.740 0.025 RESID 127 (G): -2.955 ----- -0.645 0.562 ----- 0.817 RESID 128 (M): 1.082 -0.215 -0.597 0.773 -1.010 0.403 RESID 129 (F): -6.384 -0.090 -0.473 -1.075 -0.497 -0.520 RESID 130 (L): -3.150 0.068 0.469 1.149 0.573 -0.119 RESID 131 (Q): -1.018 0.004 ----- 2.190 -0.580 0.497 RESID 132 (P): ----- -0.028 0.671 2.807 -0.648 ----- RESID 133 (L): -0.861 -0.125 0.811 -0.505 -0.073 -0.534 RESID 134 (F): -0.784 -0.114 0.540 0.581 -0.639 0.271 RESID 135 (Q): -0.131 0.157 -0.858 -1.938 0.838 -1.213 RESID 136 (E): 0.576 -0.432 -0.871 1.482 1.473 -0.397 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 124 Average Difference: 0.978 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 133 Average Difference: 0.096 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 123 Average Difference: 0.216 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 132 Average Difference: -0.485 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 0.715 ppm Count: 116 Average Difference: -0.029 +/- 0.717 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 124 Average Difference: -0.158 +/- 0.467 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.326 0.330 RESID 3 (A): HA 4.206 4.206 4.295 -0.089 RESID 3 (A): C 178.133 178.133 177.504 0.629 RESID 3 (A): CA 53.685 53.685 51.931 1.754 RESID 3 (A): CB 19.083 19.083 19.535 -0.452 RESID 3 (A): H 8.402 8.402 8.521 -0.119 RESID 4 (E): N 117.439 117.439 118.848 -1.409 RESID 4 (E): HA 4.129 4.129 4.338 -0.209 RESID 4 (E): C 176.534 176.534 175.983 0.551 RESID 4 (E): CA 57.424 57.424 56.465 0.959 RESID 4 (E): CB 29.884 29.884 30.290 -0.406 RESID 4 (E): H 8.219 8.219 8.697 -0.478 RESID 5 (E): N 118.815 118.815 117.867 0.948 RESID 5 (E): HA 4.211 4.211 4.375 -0.164 RESID 5 (E): C 176.604 176.604 177.697 -1.093 RESID 5 (E): CA 56.951 56.951 57.129 -0.178 RESID 5 (E): CB 29.962 29.962 29.865 0.097 RESID 5 (E): H 7.992 7.992 8.234 -0.242 RESID 6 (E): N 121.446 121.446 122.185 -0.739 RESID 6 (E): HA 4.184 4.184 4.314 -0.131 RESID 6 (E): CA 57.421 57.421 60.300 -2.879 RESID 6 (E): CB 28.983 28.983 27.928 1.055 RESID 6 (E): H 8.148 8.148 8.745 -0.597 RESID 7 (P): HA 4.263 4.263 4.339 -0.076 RESID 7 (P): C 178.717 178.717 177.814 0.903 RESID 7 (P): CA 65.529 65.529 64.851 0.678 RESID 7 (P): CB 31.323 31.323 31.319 0.004 RESID 8 (L): N 119.642 119.642 117.074 2.568 RESID 8 (L): HA 3.952 3.952 4.378 -0.426 RESID 8 (L): C 177.905 177.905 177.820 0.085 RESID 8 (L): CA 57.931 57.931 56.060 1.871 RESID 8 (L): CB 41.773 41.773 41.843 -0.070 RESID 8 (L): H 8.222 8.222 7.721 0.501 RESID 9 (F): N 118.625 118.625 119.917 -1.292 RESID 9 (F): HA 4.172 4.172 4.127 0.045 RESID 9 (F): C 177.620 177.620 176.803 0.817 RESID 9 (F): CA 61.072 61.072 61.429 -0.357 RESID 9 (F): CB 38.838 38.838 39.270 -0.432 RESID 9 (F): H 8.071 8.071 7.739 0.332 RESID 10 (Y): N 117.829 117.829 118.615 -0.786 RESID 10 (Y): HA 4.190 4.190 4.345 -0.155 RESID 10 (Y): C 177.743 177.743 177.518 0.225 RESID 10 (Y): CA 61.209 61.209 61.872 -0.663 RESID 10 (Y): CB 38.715 38.715 38.910 -0.195 RESID 10 (Y): H 8.204 8.204 7.660 0.544 RESID 11 (T): N 115.545 115.545 115.049 0.496 RESID 11 (T): HA 3.875 3.875 3.811 0.065 RESID 11 (T): C 175.937 175.937 176.562 -0.625 RESID 11 (T): CA 67.187 67.187 65.731 1.456 RESID 11 (T): CB 68.579 68.579 68.475 0.104 RESID 11 (T): H 7.934 7.934 8.018 -0.084 RESID 12 (I): N 120.096 120.096 120.545 -0.449 RESID 12 (I): HA 3.682 3.682 3.613 0.069 RESID 12 (I): C 175.863 175.863 177.305 -1.442 RESID 12 (I): CA 64.821 64.821 65.402 -0.581 RESID 12 (I): CB 37.956 37.956 37.549 0.407 RESID 12 (I): H 8.172 8.172 8.035 0.137 RESID 13 (N): N 114.444 114.444 116.820 -2.376 RESID 13 (N): HA 4.393 4.393 4.396 -0.003 RESID 13 (N): C 174.880 174.880 175.853 -0.973 RESID 13 (N): CA 55.257 55.257 55.497 -0.240 RESID 13 (N): CB 39.546 39.546 38.036 1.510 RESID 13 (N): H 7.731 7.731 7.697 0.034 RESID 14 (L): N 115.306 115.306 118.377 -3.071 RESID 14 (L): HA 4.346 4.346 3.790 0.556 RESID 14 (L): C 177.427 177.427 177.293 0.134 RESID 14 (L): CA 56.370 56.370 56.368 0.002 RESID 14 (L): CB 41.766 41.766 42.122 -0.356 RESID 14 (L): H 7.381 7.381 7.122 0.259 RESID 15 (I): N 117.935 117.935 120.236 -2.301 RESID 15 (I): HA 3.598 3.598 3.622 -0.024 RESID 15 (I): CA 65.452 65.452 64.935 0.517 RESID 15 (I): CB 37.681 37.681 38.140 -0.459 RESID 15 (I): H 8.135 8.135 7.255 0.880 RESID 17 (P): HA 4.046 4.046 4.276 -0.230 RESID 17 (P): C 177.518 177.518 178.543 -1.025 RESID 17 (P): CA 66.645 66.645 65.592 1.053 RESID 17 (P): CB 30.966 30.966 30.786 0.180 RESID 18 (C): N 113.411 113.411 118.223 -4.812 RESID 18 (C): HA 3.951 3.951 4.007 -0.056 RESID 18 (C): C 177.617 177.617 177.070 0.547 RESID 18 (C): CA 64.488 64.488 63.022 1.466 RESID 18 (C): CB 26.768 26.768 27.641 -0.873 RESID 18 (C): H 7.338 7.338 7.419 -0.081 RESID 19 (V): N 121.720 121.720 119.560 2.160 RESID 19 (V): HA 3.521 3.521 3.654 -0.133 RESID 19 (V): C 178.069 178.069 178.472 -0.403 RESID 19 (V): CA 67.065 67.065 67.269 -0.204 RESID 19 (V): CB 31.752 31.752 31.363 0.389 RESID 19 (V): H 8.587 8.587 7.751 0.836 RESID 20 (L): N 121.731 121.731 120.672 1.059 RESID 20 (L): HA 4.021 4.021 3.860 0.161 RESID 20 (L): C 177.989 177.989 179.232 -1.243 RESID 20 (L): CA 58.649 58.649 58.167 0.481 RESID 20 (L): CB 41.934 41.934 41.798 0.136 RESID 20 (L): H 8.344 8.344 7.412 0.932 RESID 21 (I): N 117.403 117.403 118.842 -1.439 RESID 21 (I): HA 3.669 3.669 3.558 0.111 RESID 21 (I): C 176.947 176.947 177.857 -0.910 RESID 21 (I): CA 65.356 65.356 65.689 -0.333 RESID 21 (I): CB 37.918 37.918 37.901 0.017 RESID 21 (I): H 8.371 8.371 8.482 -0.111 RESID 22 (T): N 115.544 115.544 115.344 0.200 RESID 22 (T): HA 3.681 3.681 3.951 -0.270 RESID 22 (T): C 176.073 176.073 176.678 -0.605 RESID 22 (T): CA 68.152 68.152 67.579 0.573 RESID 22 (T): CB 68.428 68.428 68.580 -0.152 RESID 22 (T): H 7.829 7.829 7.556 0.273 RESID 23 (S): N 116.192 116.192 117.352 -1.160 RESID 23 (S): HA 4.023 4.023 4.053 -0.030 RESID 23 (S): C 175.279 175.279 176.381 -1.102 RESID 23 (S): CA 63.884 63.884 61.614 2.270 RESID 23 (S): CB 62.971 62.971 63.077 -0.106 RESID 23 (S): H 8.069 8.069 7.758 0.311 RESID 24 (L): N 120.855 120.855 121.385 -0.530 RESID 24 (L): HA 3.981 3.981 4.005 -0.024 RESID 24 (L): C 177.542 177.542 178.420 -0.878 RESID 24 (L): CA 58.036 58.036 58.503 -0.467 RESID 24 (L): CB 41.941 41.941 41.777 0.164 RESID 24 (L): H 7.858 7.858 7.930 -0.072 RESID 25 (A): N 119.507 119.507 121.384 -1.877 RESID 25 (A): HA 3.940 3.940 4.140 -0.200 RESID 25 (A): C 177.915 177.915 179.772 -1.857 RESID 25 (A): CA 55.612 55.612 55.248 0.364 RESID 25 (A): CB 18.251 18.251 17.973 0.278 RESID 25 (A): H 8.141 8.141 7.604 0.537 RESID 26 (I): N 115.689 115.689 119.638 -3.949 RESID 26 (I): HA 3.798 3.798 3.649 0.149 RESID 26 (I): C 177.729 177.729 177.937 -0.208 RESID 26 (I): CA 65.340 65.340 64.669 0.671 RESID 26 (I): CB 37.830 37.830 37.883 -0.053 RESID 26 (I): H 8.012 8.012 7.120 0.892 RESID 27 (L): N 118.567 118.567 119.987 -1.420 RESID 27 (L): HA 4.006 4.006 3.971 0.035 RESID 27 (L): C 178.364 178.364 179.387 -1.023 RESID 27 (L): CA 58.737 58.737 58.339 0.398 RESID 27 (L): CB 41.837 41.837 41.573 0.264 RESID 27 (L): H 8.045 8.045 8.469 -0.424 RESID 28 (V): N 113.720 113.720 119.143 -5.423 RESID 28 (V): HA 3.575 3.575 3.755 -0.180 RESID 28 (V): C 177.809 177.809 177.814 -0.005 RESID 28 (V): CA 66.013 66.013 66.716 -0.703 RESID 28 (V): CB 32.050 32.050 32.220 -0.170 RESID 28 (V): H 8.008 8.008 7.532 0.476 RESID 29 (F): N 115.458 115.458 116.911 -1.453 RESID 29 (F): HA 4.209 4.209 4.336 -0.127 RESID 29 (F): C 176.366 176.366 177.352 -0.986 RESID 29 (F): CA 60.858 60.858 60.235 0.623 RESID 29 (F): CB 39.597 39.597 38.963 0.634 RESID 29 (F): H 7.915 7.915 7.693 0.222 RESID 30 (Y): N 115.649 115.649 117.549 -1.900 RESID 30 (Y): HA 4.241 4.241 4.486 -0.245 RESID 30 (Y): C 175.388 175.388 176.057 -0.669 RESID 30 (Y): CA 59.386 59.386 60.434 -1.048 RESID 30 (Y): CB 39.640 39.640 39.894 -0.254 RESID 30 (Y): H 8.002 8.002 8.255 -0.253 RESID 31 (L): N 121.144 121.144 120.930 0.214 RESID 31 (L): HA 4.448 4.448 4.847 -0.399 RESID 31 (L): CA 54.149 54.149 52.132 2.017 RESID 31 (L): CB 42.336 42.336 42.471 -0.135 RESID 31 (L): H 7.514 7.514 7.848 -0.334 RESID 32 (P): C 176.530 176.530 176.709 -0.179 RESID 33 (S): N 115.448 115.448 117.651 -2.203 RESID 33 (S): HA 4.317 4.317 4.415 -0.098 RESID 33 (S): C 174.174 174.174 174.484 -0.310 RESID 33 (S): CA 59.954 59.954 58.457 1.497 RESID 33 (S): H 8.370 8.370 8.298 0.072 RESID 34 (D): N 119.694 119.694 122.891 -3.197 RESID 34 (D): HA 4.585 4.585 4.894 -0.309 RESID 34 (D): C 175.971 175.971 175.526 0.445 RESID 34 (D): CA 54.442 54.442 53.492 0.950 RESID 34 (D): CB 41.240 41.240 43.574 -2.334 RESID 34 (D): H 8.209 8.209 8.152 0.057 RESID 35 (C): N 114.872 114.872 122.896 -8.024 RESID 35 (C): HA 4.203 4.203 4.344 -0.141 RESID 35 (C): C 175.147 175.147 176.648 -1.501 RESID 35 (C): CA 61.121 61.121 59.733 1.387 RESID 35 (C): CB 27.886 27.886 27.660 0.226 RESID 35 (C): H 7.750 7.750 8.847 -1.097 RESID 36 (G): N 110.059 110.059 107.417 2.642 RESID 36 (G): C 174.391 174.391 175.237 -0.846 RESID 36 (G): CA 46.287 46.287 45.733 0.554 RESID 36 (G): H 8.357 8.357 8.640 -0.283 RESID 37 (E): N 121.785 121.785 120.975 0.810 RESID 37 (E): HA 4.066 4.066 4.190 -0.124 RESID 37 (E): C 176.536 176.536 178.577 -2.041 RESID 37 (E): CA 58.526 58.526 58.389 0.137 RESID 37 (E): CB 29.730 29.730 29.770 -0.040 RESID 37 (E): H 8.359 8.359 7.572 0.787 RESID 38 (K): N 123.927 123.927 119.829 4.098 RESID 38 (K): HA 4.123 4.123 4.096 0.027 RESID 38 (K): C 177.544 177.544 179.011 -1.467 RESID 38 (K): CA 58.569 58.569 59.032 -0.463 RESID 38 (K): CB 31.677 31.677 31.961 -0.284 RESID 38 (K): H 8.226 8.226 7.462 0.764 RESID 39 (M): N 117.932 117.932 118.316 -0.384 RESID 39 (M): HA 4.135 4.135 4.301 -0.166 RESID 39 (M): C 178.602 178.602 178.382 0.220 RESID 39 (M): CA 58.851 58.851 58.231 0.620 RESID 39 (M): CB 32.220 32.220 32.305 -0.085 RESID 39 (M): H 8.262 8.262 8.204 0.058 RESID 40 (T): N 117.201 117.201 114.136 3.065 RESID 40 (T): HA 3.673 3.673 3.963 -0.290 RESID 40 (T): C 175.927 175.927 176.945 -1.018 RESID 40 (T): CA 67.352 67.352 65.945 1.406 RESID 40 (T): H 8.341 8.341 7.727 0.614 RESID 41 (L): N 120.040 120.040 122.878 -2.838 RESID 41 (L): HA 4.052 4.052 4.128 -0.076 RESID 41 (L): C 177.809 177.809 178.480 -0.671 RESID 41 (L): CA 58.387 58.387 57.961 0.426 RESID 41 (L): H 8.181 8.181 7.832 0.349 RESID 42 (C): N 117.556 117.556 118.208 -0.652 RESID 42 (C): HA 3.952 3.952 4.094 -0.142 RESID 42 (C): C 176.460 176.460 177.544 -1.084 RESID 42 (C): CA 64.496 64.496 63.443 1.053 RESID 42 (C): CB 26.833 26.833 26.398 0.435 RESID 42 (C): H 7.949 7.949 7.735 0.214 RESID 43 (I): N 117.336 117.336 120.041 -2.705 RESID 43 (I): HA 3.629 3.629 3.705 -0.076 RESID 43 (I): C 177.256 177.256 177.709 -0.453 RESID 43 (I): CA 65.075 65.075 65.320 -0.245 RESID 43 (I): CB 37.944 37.944 37.974 -0.030 RESID 43 (I): H 8.347 8.347 7.564 0.783 RESID 44 (S): N 116.243 116.243 116.061 0.182 RESID 44 (S): HA 4.083 4.083 4.212 -0.129 RESID 44 (S): C 176.305 176.305 176.483 -0.178 RESID 44 (S): CA 63.348 63.348 62.520 0.828 RESID 44 (S): CB 62.954 62.954 63.239 -0.285 RESID 44 (S): H 8.064 8.064 7.934 0.130 RESID 45 (V): N 120.333 120.333 121.584 -1.251 RESID 45 (V): HA 3.516 3.516 3.818 -0.302 RESID 45 (V): C 177.247 177.247 176.895 0.352 RESID 45 (V): CA 66.938 66.938 65.131 1.807 RESID 45 (V): CB 31.760 31.760 31.560 0.200 RESID 45 (V): H 8.036 8.036 8.415 -0.379 RESID 46 (L): N 119.430 119.430 120.267 -0.837 RESID 46 (L): HA 3.948 3.948 4.112 -0.164 RESID 46 (L): C 180.032 180.032 178.292 1.740 RESID 46 (L): CA 58.526 58.526 57.726 0.800 RESID 46 (L): CB 41.985 41.985 41.919 0.066 RESID 46 (L): H 7.959 7.959 7.277 0.682 RESID 47 (L): N 121.110 121.110 120.488 0.622 RESID 47 (L): HA 3.998 3.998 3.867 0.131 RESID 47 (L): C 177.985 177.985 178.561 -0.576 RESID 47 (L): CA 58.439 58.439 58.400 0.039 RESID 47 (L): CB 42.046 42.046 41.616 0.430 RESID 47 (L): H 8.695 8.695 8.113 0.582 RESID 48 (A): N 121.251 121.251 121.266 -0.015 RESID 48 (A): HA 3.845 3.845 3.957 -0.112 RESID 48 (A): C 178.834 178.834 179.722 -0.888 RESID 48 (A): CA 55.709 55.709 55.295 0.414 RESID 48 (A): CB 18.133 18.133 18.157 -0.024 RESID 48 (A): H 8.272 8.272 8.028 0.244 RESID 49 (L): N 116.290 116.290 116.484 -0.194 RESID 49 (L): HA 3.997 3.997 4.093 -0.096 RESID 49 (L): C 178.068 178.068 179.471 -1.403 RESID 49 (L): CA 58.308 58.308 57.369 0.939 RESID 49 (L): CB 41.946 41.946 41.698 0.248 RESID 49 (L): H 8.526 8.526 7.651 0.875 RESID 50 (T): N 115.495 115.495 116.081 -0.586 RESID 50 (T): HA 3.692 3.692 4.167 -0.475 RESID 50 (T): C 176.061 176.061 176.764 -0.703 RESID 50 (T): CA 68.786 68.786 66.702 2.084 RESID 50 (T): H 7.996 7.996 7.768 0.228 RESID 51 (V): N 119.977 119.977 122.926 -2.949 RESID 51 (V): HA 3.496 3.496 3.568 -0.072 RESID 51 (V): C 177.063 177.063 177.707 -0.644 RESID 51 (V): CA 67.363 67.363 67.165 0.198 RESID 51 (V): CB 31.618 31.618 31.689 -0.071 RESID 51 (V): H 8.145 8.145 8.021 0.124 RESID 52 (F): N 118.836 118.836 117.558 1.278 RESID 52 (F): HA 4.102 4.102 4.231 -0.129 RESID 52 (F): C 176.721 176.721 177.739 -1.018 RESID 52 (F): CA 61.639 61.639 61.958 -0.319 RESID 52 (F): CB 39.329 39.329 38.448 0.881 RESID 52 (F): H 8.354 8.354 7.523 0.831 RESID 53 (L): N 117.271 117.271 120.625 -3.354 RESID 53 (L): HA 3.872 3.872 4.096 -0.224 RESID 53 (L): C 179.184 179.184 178.561 0.623 RESID 53 (L): CA 57.857 57.857 58.260 -0.403 RESID 53 (L): CB 41.995 41.995 41.638 0.357 RESID 53 (L): H 8.438 8.438 7.683 0.755 RESID 54 (L): N 119.310 119.310 118.731 0.579 RESID 54 (L): HA 4.007 4.007 4.006 0.001 RESID 54 (L): C 179.224 179.224 179.409 -0.185 RESID 54 (L): CA 58.088 58.088 57.559 0.529 RESID 54 (L): CB 42.029 42.029 40.621 1.408 RESID 54 (L): H 8.147 8.147 7.736 0.411 RESID 55 (L): N 118.400 118.400 120.535 -2.135 RESID 55 (L): HA 4.100 4.100 3.942 0.158 RESID 55 (L): C 178.974 178.974 179.088 -0.114 RESID 55 (L): CA 57.861 57.861 58.673 -0.812 RESID 55 (L): CB 41.972 41.972 42.231 -0.259 RESID 55 (L): H 8.096 8.096 7.391 0.705 RESID 56 (I): N 115.919 115.919 116.382 -0.463 RESID 56 (I): HA 3.856 3.856 4.102 -0.246 RESID 56 (I): C 176.763 176.763 177.491 -0.728 RESID 56 (I): CA 63.511 63.511 63.320 0.191 RESID 56 (I): CB 37.689 37.689 38.077 -0.388 RESID 56 (I): H 8.028 8.028 7.661 0.367 RESID 57 (S): N 114.862 114.862 114.437 0.425 RESID 57 (S): HA 4.178 4.178 4.203 -0.025 RESID 57 (S): C 175.258 175.258 175.774 -0.516 RESID 57 (S): CA 60.946 60.946 61.082 -0.136 RESID 57 (S): CB 63.558 63.558 63.316 0.241 RESID 57 (S): H 7.689 7.689 8.163 -0.474 RESID 58 (K): N 118.080 118.080 119.676 -1.596 RESID 58 (K): HA 4.287 4.287 4.376 -0.089 RESID 58 (K): C 176.668 176.668 176.685 -0.017 RESID 58 (K): CA 56.107 56.107 57.465 -1.359 RESID 58 (K): CB 32.064 32.064 34.183 -2.119 RESID 58 (K): H 7.595 7.595 7.538 0.057 RESID 59 (I): N 116.926 116.926 121.072 -4.146 RESID 59 (I): HA 4.034 4.034 4.339 -0.305 RESID 59 (I): C 175.226 175.226 175.255 -0.029 RESID 59 (I): CA 62.384 62.384 58.621 3.763 RESID 59 (I): CB 38.073 38.073 40.586 -2.513 RESID 59 (I): H 7.706 7.706 7.632 0.074 RESID 60 (V): N 119.235 119.235 124.133 -4.898 RESID 60 (V): HA 4.326 4.326 4.079 0.247 RESID 60 (V): CA 59.747 59.747 60.694 -0.947 RESID 60 (V): CB 32.266 32.266 30.507 1.759 RESID 60 (V): H 7.586 7.586 8.313 -0.727 RESID 61 (P): HA 4.644 4.644 4.591 0.053 RESID 61 (P): CA 61.521 61.521 61.306 0.215 RESID 61 (P): CB 31.136 31.136 30.923 0.213 RESID 62 (P): HA 4.491 4.491 4.225 0.266 RESID 62 (P): C 176.912 176.912 177.402 -0.490 RESID 62 (P): CA 63.243 63.243 64.526 -1.283 RESID 62 (P): CB 31.878 31.878 31.579 0.299 RESID 63 (T): N 111.607 111.607 109.892 1.715 RESID 63 (T): HA 4.447 4.447 4.172 0.275 RESID 63 (T): C 174.725 174.725 175.152 -0.427 RESID 63 (T): CA 61.245 61.245 64.063 -2.818 RESID 63 (T): CB 69.807 69.807 69.041 0.766 RESID 63 (T): H 7.915 7.915 7.867 0.048 RESID 64 (S): N 116.516 116.516 113.803 2.713 RESID 64 (S): HA 4.411 4.411 4.591 -0.180 RESID 64 (S): C 174.580 174.580 173.522 1.058 RESID 64 (S): CA 58.608 58.608 57.709 0.899 RESID 64 (S): CB 63.742 63.742 65.203 -1.460 RESID 64 (S): H 8.127 8.127 7.445 0.682 RESID 65 (S): N 116.921 116.921 116.751 0.170 RESID 65 (S): HA 4.453 4.453 4.470 -0.017 RESID 65 (S): C 174.100 174.100 174.084 0.016 RESID 65 (S): CA 58.584 58.584 58.880 -0.296 RESID 65 (S): CB 63.668 63.668 63.868 -0.200 RESID 65 (S): H 8.169 8.169 8.414 -0.245 RESID 66 (D): N 120.478 120.478 121.328 -0.850 RESID 66 (D): HA 4.624 4.624 4.752 -0.128 RESID 66 (D): C 175.730 175.730 175.990 -0.260 RESID 66 (D): CA 54.245 54.245 53.611 0.634 RESID 66 (D): CB 41.195 41.195 41.003 0.192 RESID 66 (D): H 8.154 8.154 8.032 0.122 RESID 67 (S): N 115.159 115.159 116.303 -1.144 RESID 67 (S): HA 4.528 4.528 4.225 0.303 RESID 67 (S): CA 56.493 56.493 57.709 -1.216 RESID 67 (S): CB 63.604 63.604 63.306 0.298 RESID 67 (S): H 7.930 7.930 8.840 -0.910 RESID 68 (P): HA 4.395 4.395 4.630 -0.235 RESID 68 (P): C 176.652 176.652 177.140 -0.488 RESID 68 (P): CA 63.593 63.593 62.549 1.044 RESID 68 (P): CB 31.352 31.352 32.320 -0.968 RESID 69 (S): N 115.859 115.859 114.051 1.808 RESID 69 (S): HA 4.436 4.436 4.584 -0.148 RESID 69 (S): C 174.611 174.611 175.271 -0.660 RESID 69 (S): CA 58.264 58.264 58.118 0.146 RESID 69 (S): CB 63.919 63.919 63.749 0.170 RESID 69 (S): H 8.256 8.256 8.824 -0.568 RESID 70 (V): N 117.241 117.241 122.381 -5.140 RESID 70 (V): HA 3.802 3.802 4.017 -0.215 RESID 70 (V): C 177.772 177.772 177.354 0.418 RESID 70 (V): CA 66.644 66.644 65.721 0.923 RESID 70 (V): CB 31.896 31.896 32.001 -0.105 RESID 70 (V): H 8.211 8.211 8.009 0.202 RESID 71 (G): N 106.999 106.999 107.071 -0.072 RESID 71 (G): C 175.551 175.551 176.064 -0.513 RESID 71 (G): CA 47.245 47.245 47.134 0.111 RESID 71 (G): H 8.566 8.566 8.509 0.057 RESID 72 (E): N 121.376 121.376 122.739 -1.363 RESID 72 (E): HA 3.889 3.889 3.911 -0.022 RESID 72 (E): C 178.495 178.495 178.671 -0.176 RESID 72 (E): CA 60.118 60.118 59.856 0.262 RESID 72 (E): CB 29.590 29.590 29.202 0.388 RESID 72 (E): H 7.919 7.919 7.749 0.170 RESID 73 (Y): N 117.643 117.643 118.074 -0.431 RESID 73 (Y): HA 4.062 4.062 4.242 -0.180 RESID 73 (Y): C 179.921 179.921 178.475 1.446 RESID 73 (Y): CA 62.130 62.130 60.442 1.688 RESID 73 (Y): CB 38.917 38.917 37.942 0.975 RESID 73 (Y): H 8.095 8.095 7.064 1.031 RESID 74 (L): N 121.712 121.712 121.406 0.306 RESID 74 (L): HA 4.063 4.063 4.030 0.033 RESID 74 (L): C 178.385 178.385 178.703 -0.318 RESID 74 (L): CA 58.474 58.474 57.779 0.695 RESID 74 (L): CB 41.938 41.938 41.591 0.347 RESID 74 (L): H 8.615 8.615 8.526 0.089 RESID 75 (M): N 119.087 119.087 119.156 -0.069 RESID 75 (M): HA 4.056 4.056 4.048 0.008 RESID 75 (M): C 177.851 177.851 178.513 -0.662 RESID 75 (M): CA 59.166 59.166 59.793 -0.627 RESID 75 (M): CB 32.093 32.093 32.437 -0.344 RESID 75 (M): H 8.362 8.362 8.454 -0.092 RESID 76 (F): N 117.788 117.788 117.400 0.388 RESID 76 (F): HA 4.105 4.105 4.258 -0.153 RESID 76 (F): C 177.305 177.305 177.965 -0.660 RESID 76 (F): CA 61.376 61.376 60.936 0.440 RESID 76 (F): CB 38.961 38.961 38.144 0.817 RESID 76 (F): H 8.471 8.471 8.152 0.319 RESID 77 (T): N 115.298 115.298 116.587 -1.289 RESID 77 (T): HA 3.673 3.673 4.027 -0.354 RESID 77 (T): C 176.057 176.057 176.433 -0.376 RESID 77 (T): CA 68.423 68.423 67.171 1.252 RESID 77 (T): CB 68.204 68.204 68.840 -0.636 RESID 77 (T): H 8.179 8.179 8.547 -0.368 RESID 78 (M): N 119.204 119.204 120.939 -1.735 RESID 78 (M): HA 4.092 4.092 4.161 -0.069 RESID 78 (M): C 179.421 179.421 178.390 1.031 RESID 78 (M): CA 58.810 58.810 58.865 -0.055 RESID 78 (M): CB 32.176 32.176 31.983 0.193 RESID 78 (M): H 8.310 8.310 8.663 -0.353 RESID 79 (V): N 122.115 122.115 119.594 2.521 RESID 79 (V): HA 3.492 3.492 3.675 -0.183 RESID 79 (V): C 176.866 176.866 178.562 -1.696 RESID 79 (V): CA 67.374 67.374 66.991 0.383 RESID 79 (V): CB 31.615 31.615 30.912 0.703 RESID 79 (V): H 8.239 8.239 8.105 0.134 RESID 80 (L): N 120.240 120.240 120.040 0.200 RESID 80 (L): HA 3.939 3.939 4.087 -0.148 RESID 80 (L): C 180.078 180.078 179.193 0.885 RESID 80 (L): CA 58.597 58.597 58.170 0.427 RESID 80 (L): CB 41.941 41.941 42.060 -0.119 RESID 80 (L): H 8.058 8.058 7.476 0.582 RESID 81 (V): N 120.008 120.008 119.668 0.340 RESID 81 (V): HA 3.458 3.458 3.609 -0.151 RESID 81 (V): C 177.670 177.670 178.153 -0.483 RESID 81 (V): CA 67.337 67.337 67.340 -0.003 RESID 81 (V): CB 31.615 31.615 31.026 0.589 RESID 81 (V): H 8.800 8.800 8.656 0.144 RESID 82 (T): N 116.872 116.872 116.219 0.653 RESID 82 (T): HA 3.676 3.676 4.051 -0.375 RESID 82 (T): C 176.268 176.268 176.606 -0.338 RESID 82 (T): CA 68.590 68.590 66.436 2.154 RESID 82 (T): CB 68.468 68.468 68.369 0.099 RESID 82 (T): H 8.109 8.109 8.542 -0.433 RESID 83 (F): N 119.777 119.777 121.853 -2.076 RESID 83 (F): HA 4.081 4.081 4.365 -0.284 RESID 83 (F): C 178.015 178.015 176.900 1.115 RESID 83 (F): CA 61.612 61.612 59.214 2.398 RESID 83 (F): CB 38.686 38.686 39.056 -0.370 RESID 83 (F): H 8.754 8.754 7.912 0.842 RESID 84 (S): N 117.769 117.769 117.606 0.163 RESID 84 (S): HA 4.091 4.091 3.800 0.291 RESID 84 (S): C 175.899 175.899 176.866 -0.967 RESID 84 (S): CA 63.269 63.269 61.916 1.353 RESID 84 (S): CB 62.962 62.962 63.328 -0.366 RESID 84 (S): H 8.335 8.335 8.700 -0.365 RESID 85 (I): N 122.986 122.986 122.432 0.554 RESID 85 (I): HA 3.649 3.649 3.860 -0.211 RESID 85 (I): C 177.778 177.778 178.287 -0.509 RESID 85 (I): CA 65.504 65.504 63.870 1.634 RESID 85 (I): CB 38.115 38.115 36.508 1.607 RESID 85 (I): H 8.187 8.187 8.457 -0.270 RESID 86 (V): N 117.289 117.289 119.920 -2.631 RESID 86 (V): HA 3.509 3.509 3.640 -0.131 RESID 86 (V): C 177.816 177.816 178.637 -0.821 RESID 86 (V): CA 67.047 67.047 66.954 0.092 RESID 86 (V): CB 31.597 31.597 31.205 0.392 RESID 86 (V): H 8.367 8.367 7.627 0.740 RESID 87 (T): N 116.788 116.788 115.178 1.610 RESID 87 (T): HA 3.758 3.758 3.921 -0.163 RESID 87 (T): C 176.095 176.095 176.710 -0.615 RESID 87 (T): CA 67.248 67.248 66.007 1.241 RESID 87 (T): H 8.007 8.007 8.093 -0.086 RESID 88 (S): N 116.157 116.157 117.874 -1.717 RESID 88 (S): HA 4.018 4.018 4.184 -0.166 RESID 88 (S): C 174.932 174.932 176.690 -1.758 RESID 88 (S): CA 62.717 62.717 61.604 1.113 RESID 88 (S): CB 62.954 62.954 62.832 0.122 RESID 88 (S): H 7.662 7.662 8.173 -0.511 RESID 89 (V): N 117.956 117.956 117.943 0.013 RESID 89 (V): HA 3.516 3.516 3.893 -0.377 RESID 89 (V): CA 67.266 67.266 65.203 2.063 RESID 89 (V): H 8.274 8.274 7.853 0.421 RESID 90 (C): N 116.319 116.319 118.189 -1.870 RESID 90 (C): HA 4.229 4.229 4.211 0.018 RESID 90 (C): C 175.174 175.174 176.059 -0.885 RESID 90 (C): CA 62.618 62.618 61.506 1.112 RESID 90 (C): CB 26.791 26.791 26.966 -0.175 RESID 90 (C): H 7.654 7.654 7.513 0.141 RESID 91 (V): N 115.534 115.534 118.954 -3.420 RESID 91 (V): HA 3.626 3.626 3.923 -0.297 RESID 91 (V): C 176.038 176.038 177.615 -1.577 RESID 91 (V): CA 63.608 63.608 64.847 -1.239 RESID 91 (V): CB 31.922 31.922 32.057 -0.135 RESID 91 (V): H 7.760 7.760 7.354 0.406 RESID 92 (L): N 119.713 119.713 119.725 -0.012 RESID 92 (L): HA 4.240 4.240 4.079 0.161 RESID 92 (L): C 176.769 176.769 176.835 -0.066 RESID 92 (L): CA 55.590 55.590 57.029 -1.439 RESID 92 (L): CB 41.932 41.932 42.603 -0.671 RESID 92 (L): H 7.732 7.732 7.776 -0.044 RESID 93 (N): N 117.817 117.817 111.816 6.001 RESID 93 (N): HA 4.676 4.676 4.802 -0.126 RESID 93 (N): C 174.955 174.955 172.709 2.246 RESID 93 (N): CA 53.255 53.255 52.470 0.785 RESID 93 (N): CB 39.508 39.508 41.472 -1.964 RESID 93 (N): H 7.916 7.916 7.659 0.257 RESID 94 (V): N 118.650 118.650 118.796 -0.146 RESID 94 (V): HA 4.024 4.024 4.293 -0.269 RESID 94 (V): C 175.740 175.740 175.061 0.679 RESID 94 (V): CA 62.532 62.532 61.282 1.250 RESID 94 (V): CB 32.632 32.632 33.368 -0.736 RESID 94 (V): H 7.730 7.730 8.185 -0.455 RESID 95 (H): N 121.293 121.293 127.382 -6.089 RESID 95 (H): HA 4.619 4.619 4.824 -0.205 RESID 95 (H): C 174.146 174.146 174.120 0.026 RESID 95 (H): CA 55.582 55.582 56.290 -0.708 RESID 95 (H): CB 29.755 29.755 31.705 -1.950 RESID 95 (H): H 8.341 8.341 8.741 -0.400 RESID 96 (H): N 122.728 122.728 124.367 -1.639 RESID 96 (H): HA 4.635 4.635 4.028 0.607 RESID 96 (H): CA 55.582 55.582 56.291 -0.709 RESID 96 (H): CB 29.773 29.773 29.131 0.642 RESID 96 (H): H 8.333 8.333 8.495 -0.162 RESID 97 (R): HA 4.295 4.295 3.987 0.308 RESID 97 (R): C 175.776 175.776 174.700 1.076 RESID 97 (R): CA 56.230 56.230 56.803 -0.573 RESID 97 (R): CB 31.030 31.030 30.800 0.230 RESID 98 (S): N 118.439 118.439 115.094 3.345 RESID 98 (S): HA 4.736 4.736 4.809 -0.073 RESID 98 (S): CA 56.614 56.614 56.728 -0.114 RESID 98 (S): CB 63.622 63.622 63.376 0.246 RESID 98 (S): H 8.250 8.250 8.184 0.066 RESID 99 (P): HA 4.394 4.394 4.457 -0.063 RESID 99 (P): C 176.879 176.879 176.956 -0.077 RESID 99 (P): CA 63.697 63.697 64.181 -0.484 RESID 99 (P): CB 32.046 32.046 32.216 -0.170 RESID 100 (E): N 120.297 120.297 115.696 4.601 RESID 100 (E): HA 4.299 4.299 4.592 -0.293 RESID 100 (E): C 176.576 176.576 174.806 1.770 RESID 100 (E): CA 56.467 56.467 55.901 0.566 RESID 100 (E): CB 29.944 29.944 32.352 -2.408 RESID 100 (E): H 8.391 8.391 7.817 0.574 RESID 101 (T): N 114.144 114.144 113.903 0.241 RESID 101 (T): HA 4.280 4.280 4.678 -0.398 RESID 101 (T): C 174.515 174.515 174.888 -0.373 RESID 101 (T): CA 61.975 61.975 61.946 0.029 RESID 101 (T): CB 69.817 69.817 69.929 -0.112 RESID 101 (T): H 7.946 7.946 8.377 -0.431 RESID 102 (H): N 120.429 120.429 125.110 -4.681 RESID 102 (H): HA 4.750 4.750 4.244 0.506 RESID 102 (H): C 174.764 174.764 175.741 -0.977 RESID 102 (H): CA 55.685 55.685 58.662 -2.977 RESID 102 (H): CB 29.245 29.245 30.170 -0.925 RESID 102 (H): H 8.459 8.459 8.939 -0.480 RESID 103 (T): N 114.319 114.319 114.545 -0.226 RESID 103 (T): HA 4.345 4.345 4.092 0.253 RESID 103 (T): C 175.087 175.087 175.713 -0.626 RESID 103 (T): CA 61.976 61.976 63.170 -1.194 RESID 103 (T): CB 69.831 69.831 67.554 2.277 RESID 103 (T): H 8.068 8.068 8.372 -0.304 RESID 104 (G): N 111.143 111.143 112.129 -0.986 RESID 104 (G): C 174.757 174.757 174.075 0.682 RESID 104 (G): CA 45.602 45.602 45.150 0.452 RESID 104 (G): H 8.389 8.389 8.669 -0.280 RESID 105 (G): N 108.642 108.642 109.455 -0.813 RESID 105 (G): C 174.892 174.892 173.563 1.329 RESID 105 (G): CA 45.602 45.602 45.592 0.010 RESID 105 (G): H 8.272 8.272 7.690 0.582 RESID 106 (G): N 108.820 108.820 110.775 -1.955 RESID 106 (G): C 174.886 174.886 174.350 0.536 RESID 106 (G): CA 45.602 45.602 45.682 -0.080 RESID 106 (G): H 8.359 8.359 8.098 0.261 RESID 107 (G): N 108.550 108.550 107.644 0.906 RESID 107 (G): C 174.886 174.886 174.777 0.109 RESID 107 (G): CA 45.602 45.602 44.984 0.618 RESID 107 (G): H 8.338 8.338 8.362 -0.024 RESID 108 (G): N 108.519 108.519 108.999 -0.480 RESID 108 (G): C 175.411 175.411 175.603 -0.192 RESID 108 (G): CA 45.807 45.807 44.949 0.858 RESID 108 (G): H 8.336 8.336 8.338 -0.002 RESID 109 (I): N 120.914 120.914 120.233 0.681 RESID 109 (I): HA 3.976 3.976 3.768 0.208 RESID 109 (I): C 176.019 176.019 176.101 -0.082 RESID 109 (I): CA 62.927 62.927 64.118 -1.191 RESID 109 (I): CB 38.073 38.073 37.733 0.340 RESID 109 (I): H 8.233 8.233 8.382 -0.149 RESID 110 (D): N 121.149 121.149 120.456 0.693 RESID 110 (D): HA 4.252 4.252 4.718 -0.466 RESID 110 (D): C 177.648 177.648 178.633 -0.985 RESID 110 (D): CA 56.801 56.801 58.388 -1.587 RESID 110 (D): CB 40.181 40.181 40.041 0.140 RESID 110 (D): H 8.369 8.369 8.446 -0.077 RESID 111 (R): N 119.198 119.198 120.093 -0.895 RESID 111 (R): HA 3.989 3.989 4.286 -0.297 RESID 111 (R): C 177.502 177.502 178.747 -1.245 RESID 111 (R): CA 58.720 58.720 58.770 -0.050 RESID 111 (R): CB 30.103 30.103 29.872 0.231 RESID 111 (R): H 7.835 7.835 8.379 -0.544 RESID 112 (L): N 118.935 118.935 120.765 -1.830 RESID 112 (L): HA 4.003 4.003 4.026 -0.023 RESID 112 (L): C 178.356 178.356 178.548 -0.192 RESID 112 (L): CA 58.235 58.235 58.465 -0.230 RESID 112 (L): CB 41.743 41.743 42.094 -0.351 RESID 112 (L): H 7.783 7.783 8.473 -0.690 RESID 113 (F): N 116.117 116.117 119.356 -3.239 RESID 113 (F): HA 4.084 4.084 4.371 -0.287 RESID 113 (F): C 177.092 177.092 176.998 0.094 RESID 113 (F): CA 62.392 62.392 60.604 1.788 RESID 113 (F): CB 38.891 38.891 39.008 -0.117 RESID 113 (F): H 8.072 8.072 7.946 0.126 RESID 114 (L): N 118.710 118.710 121.126 -2.416 RESID 114 (L): HA 4.001 4.001 3.384 0.617 RESID 114 (L): C 178.210 178.210 178.456 -0.246 RESID 114 (L): CA 58.509 58.509 58.616 -0.107 RESID 114 (L): CB 41.784 41.784 41.984 -0.200 RESID 114 (L): H 7.881 7.881 8.174 -0.293 RESID 115 (W): N 117.801 117.801 120.512 -2.711 RESID 115 (W): HA 4.282 4.282 4.468 -0.186 RESID 115 (W): C 178.536 178.536 178.617 -0.081 RESID 115 (W): CA 60.744 60.744 60.435 0.309 RESID 115 (W): CB 29.125 29.125 30.082 -0.957 RESID 115 (W): H 7.925 7.925 8.072 -0.147 RESID 116 (I): N 118.212 118.212 119.836 -1.624 RESID 116 (I): HA 3.694 3.694 3.770 -0.076 RESID 116 (I): C 177.423 177.423 177.902 -0.479 RESID 116 (I): CA 65.987 65.987 65.281 0.706 RESID 116 (I): CB 38.151 38.151 37.842 0.309 RESID 116 (I): H 8.355 8.355 8.484 -0.129 RESID 117 (F): N 119.509 119.509 119.285 0.224 RESID 117 (F): HA 4.094 4.094 4.306 -0.212 RESID 117 (F): C 177.389 177.389 177.361 0.028 RESID 117 (F): CA 61.945 61.945 61.373 0.572 RESID 117 (F): CB 38.939 38.939 38.879 0.060 RESID 117 (F): H 8.419 8.419 7.568 0.851 RESID 118 (V): N 118.927 118.927 118.949 -0.022 RESID 118 (V): HA 3.510 3.510 3.532 -0.022 RESID 118 (V): C 177.452 177.452 178.344 -0.892 RESID 118 (V): CA 67.440 67.440 66.346 1.094 RESID 118 (V): CB 31.462 31.462 30.960 0.502 RESID 118 (V): H 8.509 8.509 7.546 0.963 RESID 119 (F): N 118.638 118.638 121.161 -2.523 RESID 119 (F): HA 4.040 4.040 4.264 -0.224 RESID 119 (F): C 177.403 177.403 177.507 -0.104 RESID 119 (F): CA 62.603 62.603 62.233 0.370 RESID 119 (F): CB 39.145 39.145 39.108 0.037 RESID 119 (F): H 8.477 8.477 8.333 0.144 RESID 120 (V): N 118.660 118.660 119.601 -0.941 RESID 120 (V): HA 3.467 3.467 3.619 -0.152 RESID 120 (V): C 177.851 177.851 177.367 0.484 RESID 120 (V): CA 67.436 67.436 65.611 1.825 RESID 120 (V): CB 31.659 31.659 31.627 0.032 RESID 120 (V): H 8.705 8.705 7.702 1.003 RESID 121 (C): N 117.055 117.055 118.791 -1.736 RESID 121 (C): HA 3.902 3.902 4.056 -0.154 RESID 121 (C): C 177.629 177.629 176.384 1.245 RESID 121 (C): CA 64.339 64.339 62.460 1.879 RESID 121 (C): CB 26.789 26.789 26.503 0.286 RESID 121 (C): H 7.981 7.981 8.572 -0.591 RESID 122 (V): N 120.422 120.422 120.362 0.060 RESID 122 (V): HA 3.479 3.479 3.612 -0.133 RESID 122 (V): C 176.923 176.923 178.059 -1.136 RESID 122 (V): CA 67.261 67.261 67.066 0.195 RESID 122 (V): CB 32.126 32.126 31.240 0.886 RESID 122 (V): H 8.487 8.487 7.628 0.859 RESID 123 (F): N 117.927 117.927 121.000 -3.073 RESID 123 (F): HA 4.034 4.034 4.021 0.013 RESID 123 (F): C 178.151 178.151 177.687 0.464 RESID 123 (F): CA 62.094 62.094 62.260 -0.166 RESID 123 (F): CB 38.637 38.637 38.848 -0.211 RESID 123 (F): H 8.630 8.630 8.407 0.223 RESID 124 (G): N 106.539 106.539 105.843 0.696 RESID 124 (G): C 174.290 174.290 175.908 -1.618 RESID 124 (G): CA 47.551 47.551 47.570 -0.019 RESID 124 (G): H 8.689 8.689 8.433 0.256 RESID 125 (T): N 117.059 117.059 119.007 -1.948 RESID 125 (T): HA 3.649 3.649 3.997 -0.348 RESID 125 (T): C 176.231 176.231 176.702 -0.471 RESID 125 (T): CA 67.989 67.989 66.993 0.996 RESID 125 (T): H 7.553 7.553 7.961 -0.408 RESID 126 (I): N 119.538 119.538 120.386 -0.848 RESID 126 (I): HA 3.648 3.648 3.808 -0.160 RESID 126 (I): C 177.976 177.976 178.207 -0.231 RESID 126 (I): CA 65.715 65.715 63.922 1.793 RESID 126 (I): CB 37.830 37.830 36.776 1.054 RESID 126 (I): H 8.003 8.003 8.093 -0.090 RESID 127 (G): N 105.404 105.404 108.066 -2.662 RESID 127 (G): C 174.597 174.597 176.437 -1.840 RESID 127 (G): CA 47.569 47.569 46.974 0.596 RESID 127 (G): H 8.438 8.438 7.854 0.584 RESID 128 (M): N 117.893 117.893 119.318 -1.425 RESID 128 (M): HA 4.153 4.153 4.378 -0.225 RESID 128 (M): C 177.815 177.815 177.889 -0.074 RESID 128 (M): CA 58.198 58.198 57.839 0.359 RESID 128 (M): CB 32.113 32.113 32.821 -0.708 RESID 128 (M): H 7.821 7.821 7.594 0.227 RESID 129 (F): N 116.018 116.018 121.727 -5.709 RESID 129 (F): HA 4.134 4.134 4.247 -0.113 RESID 129 (F): C 175.863 175.863 175.387 0.476 RESID 129 (F): CA 59.815 59.815 60.457 -0.642 RESID 129 (F): CB 39.090 39.090 38.879 0.211 RESID 129 (F): H 7.797 7.797 8.315 -0.518 RESID 130 (L): N 115.806 115.806 117.190 -1.384 RESID 130 (L): HA 4.338 4.338 4.059 0.279 RESID 130 (L): C 177.219 177.219 177.400 -0.181 RESID 130 (L): CA 55.467 55.467 54.731 0.736 RESID 130 (L): CB 42.424 42.424 42.117 0.307 RESID 130 (L): H 7.745 7.745 7.425 0.320 RESID 131 (Q): N 118.630 118.630 119.566 -0.936 RESID 131 (Q): HA 4.104 4.104 4.086 0.018 RESID 131 (Q): CA 60.319 60.319 58.061 2.258 RESID 131 (Q): CB 26.821 26.821 27.454 -0.634 RESID 131 (Q): H 7.808 7.808 7.346 0.462 RESID 132 (P): HA 4.373 4.373 4.349 0.024 RESID 132 (P): C 177.739 177.739 177.049 0.690 RESID 132 (P): CA 65.383 65.383 62.351 3.032 RESID 132 (P): CB 31.526 31.526 32.192 -0.666 RESID 133 (L): N 115.632 115.632 117.328 -1.696 RESID 133 (L): HA 4.064 4.064 4.106 -0.042 RESID 133 (L): C 176.918 176.918 176.405 0.513 RESID 133 (L): CA 56.401 56.401 56.760 -0.359 RESID 133 (L): CB 41.989 41.989 42.145 -0.156 RESID 133 (L): H 7.689 7.689 8.134 -0.445 RESID 134 (F): N 114.807 114.807 115.429 -0.622 RESID 134 (F): HA 4.529 4.529 4.553 -0.024 RESID 134 (F): C 175.245 175.245 174.729 0.516 RESID 134 (F): CA 57.738 57.738 57.118 0.620 RESID 134 (F): CB 39.609 39.609 39.969 -0.360 RESID 134 (F): H 7.679 7.679 7.356 0.323 RESID 135 (Q): N 118.318 118.318 118.503 -0.185 RESID 135 (Q): HA 4.315 4.315 4.134 0.181 RESID 135 (Q): C 175.361 175.361 176.703 -1.342 RESID 135 (Q): CA 56.107 56.107 58.194 -2.087 RESID 135 (Q): CB 29.866 29.866 28.939 0.927 RESID 135 (Q): H 7.651 7.651 8.825 -1.174 RESID 136 (E): N 120.684 120.684 120.785 -0.101 RESID 136 (E): HA 4.311 4.311 4.436 -0.125 RESID 136 (E): C 175.153 175.153 175.835 -0.682 RESID 136 (E): CA 56.475 56.475 55.613 0.862 RESID 136 (E): CB 30.232 30.232 28.534 1.698 RESID 136 (E): H 8.109 8.109 8.643 -0.534 N HA C CA CB H RESID 4 (E): -1.409 -0.209 0.551 0.959 -0.406 -0.478 RESID 5 (E): 0.948 -0.164 -1.093 -0.178 0.097 -0.242 RESID 6 (E): -0.739 -0.131 ----- -2.879 1.055 -0.597 RESID 7 (P): ----- -0.076 0.903 0.678 0.004 ----- RESID 8 (L): 2.568 -0.426 0.085 1.871 -0.070 0.501 RESID 9 (F): -1.292 0.045 0.817 -0.357 -0.432 0.332 RESID 10 (Y): -0.786 -0.155 0.225 -0.663 -0.195 0.544 RESID 11 (T): 0.496 0.065 -0.625 1.456 0.104 -0.084 RESID 12 (I): -0.449 0.069 -1.442 -0.581 0.407 0.137 RESID 13 (N): -2.376 -0.003 -0.973 -0.240 1.510 0.034 RESID 14 (L): -3.071 0.556 0.134 0.002 -0.356 0.259 RESID 15 (I): -2.301 -0.024 ----- 0.517 -0.459 0.880 RESID 17 (P): ----- -0.230 -1.025 1.053 0.180 ----- RESID 18 (C): -4.812 -0.056 0.547 1.466 -0.873 -0.081 RESID 19 (V): 2.160 -0.133 -0.403 -0.204 0.389 0.836 RESID 20 (L): 1.059 0.161 -1.243 0.481 0.136 0.932 RESID 21 (I): -1.439 0.111 -0.910 -0.333 0.017 -0.111 RESID 22 (T): 0.200 -0.270 -0.605 0.573 -0.152 0.273 RESID 23 (S): -1.160 -0.030 -1.102 2.270 -0.106 0.311 RESID 24 (L): -0.530 -0.024 -0.878 -0.467 0.164 -0.072 RESID 25 (A): -1.877 -0.200 -1.857 0.364 0.278 0.537 RESID 26 (I): -3.949 0.149 -0.208 0.671 -0.053 0.892 RESID 27 (L): -1.420 0.035 -1.023 0.398 0.264 -0.424 RESID 28 (V): -5.423 -0.180 -0.005 -0.703 -0.170 0.476 RESID 29 (F): -1.453 -0.127 -0.986 0.623 0.634 0.222 RESID 30 (Y): -1.900 -0.245 -0.669 -1.048 -0.254 -0.253 RESID 31 (L): 0.214 -0.399 ----- 2.017 -0.135 -0.334 RESID 32 (P): ----- ----- -0.179 ----- ----- ----- RESID 33 (S): -2.203 -0.098 -0.310 1.497 ----- 0.072 RESID 34 (D): -3.197 -0.309 0.445 0.950 -2.334 0.057 RESID 35 (C): -8.024 -0.141 -1.501 1.387 0.226 -1.097 RESID 36 (G): 2.642 ----- -0.846 0.554 ----- -0.283 RESID 37 (E): 0.810 -0.124 -2.041 0.137 -0.040 0.787 RESID 38 (K): 4.098 0.027 -1.467 -0.463 -0.284 0.764 RESID 39 (M): -0.384 -0.166 0.220 0.620 -0.085 0.058 RESID 40 (T): 3.065 -0.290 -1.018 1.406 ----- 0.614 RESID 41 (L): -2.838 -0.076 -0.671 0.426 ----- 0.349 RESID 42 (C): -0.652 -0.142 -1.084 1.053 0.435 0.214 RESID 43 (I): -2.705 -0.076 -0.453 -0.245 -0.030 0.783 RESID 44 (S): 0.182 -0.129 -0.178 0.828 -0.285 0.130 RESID 45 (V): -1.251 -0.302 0.352 1.807 0.200 -0.379 RESID 46 (L): -0.837 -0.164 1.740 0.800 0.066 0.682 RESID 47 (L): 0.622 0.131 -0.576 0.039 0.430 0.582 RESID 48 (A): -0.015 -0.112 -0.888 0.414 -0.024 0.244 RESID 49 (L): -0.194 -0.096 -1.403 0.939 0.248 0.875 RESID 50 (T): -0.586 -0.475 -0.703 2.084 ----- 0.228 RESID 51 (V): -2.949 -0.072 -0.644 0.198 -0.071 0.124 RESID 52 (F): 1.278 -0.129 -1.018 -0.319 0.881 0.831 RESID 53 (L): -3.354 -0.224 0.623 -0.403 0.357 0.755 RESID 54 (L): 0.579 0.001 -0.185 0.529 1.408 0.411 RESID 55 (L): -2.135 0.158 -0.114 -0.812 -0.259 0.705 RESID 56 (I): -0.463 -0.246 -0.728 0.191 -0.388 0.367 RESID 57 (S): 0.425 -0.025 -0.516 -0.136 0.241 -0.474 RESID 58 (K): -1.596 -0.089 -0.017 -1.359 -2.119 0.057 RESID 59 (I): -4.146 -0.305 -0.029 3.763 -2.513 0.074 RESID 60 (V): -4.898 0.247 ----- -0.947 1.759 -0.727 RESID 61 (P): ----- 0.053 ----- 0.215 0.213 ----- RESID 62 (P): ----- 0.266 -0.490 -1.283 0.299 ----- RESID 63 (T): 1.715 0.275 -0.427 -2.818 0.766 0.048 RESID 64 (S): 2.713 -0.180 1.058 0.899 -1.460 0.682 RESID 65 (S): 0.170 -0.017 0.016 -0.296 -0.200 -0.245 RESID 66 (D): -0.850 -0.128 -0.260 0.634 0.192 0.122 RESID 67 (S): -1.144 0.303 ----- -1.216 0.298 -0.910 RESID 68 (P): ----- -0.235 -0.488 1.044 -0.968 ----- RESID 69 (S): 1.808 -0.148 -0.660 0.146 0.170 -0.568 RESID 70 (V): -5.140 -0.215 0.418 0.923 -0.105 0.202 RESID 71 (G): -0.072 ----- -0.513 0.111 ----- 0.057 RESID 72 (E): -1.363 -0.022 -0.176 0.262 0.388 0.170 RESID 73 (Y): -0.431 -0.180 1.446 1.688 0.975 1.031 RESID 74 (L): 0.306 0.033 -0.318 0.695 0.347 0.089 RESID 75 (M): -0.069 0.008 -0.662 -0.627 -0.344 -0.092 RESID 76 (F): 0.388 -0.153 -0.660 0.440 0.817 0.319 RESID 77 (T): -1.289 -0.354 -0.376 1.252 -0.636 -0.368 RESID 78 (M): -1.735 -0.069 1.031 -0.055 0.193 -0.353 RESID 79 (V): 2.521 -0.183 -1.696 0.383 0.703 0.134 RESID 80 (L): 0.200 -0.148 0.885 0.427 -0.119 0.582 RESID 81 (V): 0.340 -0.151 -0.483 -0.003 0.589 0.144 RESID 82 (T): 0.653 -0.375 -0.338 2.154 0.099 -0.433 RESID 83 (F): -2.076 -0.284 1.115 2.398 -0.370 0.842 RESID 84 (S): 0.163 0.291 -0.967 1.353 -0.366 -0.365 RESID 85 (I): 0.554 -0.211 -0.509 1.634 1.607 -0.270 RESID 86 (V): -2.631 -0.131 -0.821 0.092 0.392 0.740 RESID 87 (T): 1.610 -0.163 -0.615 1.241 ----- -0.086 RESID 88 (S): -1.717 -0.166 -1.758 1.113 0.122 -0.511 RESID 89 (V): 0.013 -0.377 ----- 2.063 ----- 0.421 RESID 90 (C): -1.870 0.018 -0.885 1.112 -0.175 0.141 RESID 91 (V): -3.420 -0.297 -1.577 -1.239 -0.135 0.406 RESID 92 (L): -0.012 0.161 -0.066 -1.439 -0.671 -0.044 RESID 93 (N): 6.001 -0.126 2.246 0.785 -1.964 0.257 RESID 94 (V): -0.146 -0.269 0.679 1.250 -0.736 -0.455 RESID 95 (H): -6.089 -0.205 0.026 -0.708 -1.950 -0.400 RESID 96 (H): -1.639 0.607 ----- -0.709 0.642 -0.162 RESID 97 (R): ----- 0.308 1.076 -0.573 0.230 ----- RESID 98 (S): 3.345 -0.073 ----- -0.114 0.246 0.066 RESID 99 (P): ----- -0.063 -0.077 -0.484 -0.170 ----- RESID 100 (E): 4.601 -0.293 1.770 0.566 -2.408 0.574 RESID 101 (T): 0.241 -0.398 -0.373 0.029 -0.112 -0.431 RESID 102 (H): -4.681 0.506 -0.977 -2.977 -0.925 -0.480 RESID 103 (T): -0.226 0.253 -0.626 -1.194 2.277 -0.304 RESID 104 (G): -0.986 ----- 0.682 0.452 ----- -0.280 RESID 105 (G): -0.813 ----- 1.329 0.010 ----- 0.582 RESID 106 (G): -1.955 ----- 0.536 -0.080 ----- 0.261 RESID 107 (G): 0.906 ----- 0.109 0.618 ----- -0.024 RESID 108 (G): -0.480 ----- -0.192 0.858 ----- -0.002 RESID 109 (I): 0.681 0.208 -0.082 -1.191 0.340 -0.149 RESID 110 (D): 0.693 -0.466 -0.985 -1.587 0.140 -0.077 RESID 111 (R): -0.895 -0.297 -1.245 -0.050 0.231 -0.544 RESID 112 (L): -1.830 -0.023 -0.192 -0.230 -0.351 -0.690 RESID 113 (F): -3.239 -0.287 0.094 1.788 -0.117 0.126 RESID 114 (L): -2.416 0.617 -0.246 -0.107 -0.200 -0.293 RESID 115 (W): -2.711 -0.186 -0.081 0.309 -0.957 -0.147 RESID 116 (I): -1.624 -0.076 -0.479 0.706 0.309 -0.129 RESID 117 (F): 0.224 -0.212 0.028 0.572 0.060 0.851 RESID 118 (V): -0.022 -0.022 -0.892 1.094 0.502 0.963 RESID 119 (F): -2.523 -0.224 -0.104 0.370 0.037 0.144 RESID 120 (V): -0.941 -0.152 0.484 1.825 0.032 1.003 RESID 121 (C): -1.736 -0.154 1.245 1.879 0.286 -0.591 RESID 122 (V): 0.060 -0.133 -1.136 0.195 0.886 0.859 RESID 123 (F): -3.073 0.013 0.464 -0.166 -0.211 0.223 RESID 124 (G): 0.696 ----- -1.618 -0.019 ----- 0.256 RESID 125 (T): -1.948 -0.348 -0.471 0.996 ----- -0.408 RESID 126 (I): -0.848 -0.160 -0.231 1.793 1.054 -0.090 RESID 127 (G): -2.662 ----- -1.840 0.596 ----- 0.584 RESID 128 (M): -1.425 -0.225 -0.074 0.359 -0.708 0.227 RESID 129 (F): -5.709 -0.113 0.476 -0.642 0.211 -0.518 RESID 130 (L): -1.384 0.279 -0.181 0.736 0.307 0.320 RESID 131 (Q): -0.936 0.018 ----- 2.258 -0.634 0.462 RESID 132 (P): ----- 0.024 0.690 3.032 -0.666 ----- RESID 133 (L): -1.696 -0.042 0.513 -0.359 -0.156 -0.445 RESID 134 (F): -0.622 -0.024 0.516 0.620 -0.360 0.323 RESID 135 (Q): -0.185 0.181 -1.342 -2.087 0.927 -1.174 RESID 136 (E): -0.101 -0.125 -0.682 0.862 1.698 -0.534 DATA CS_STAT_INFO N RMS: 2.297 ppm Count: 124 Average Difference: 0.854 +/- 2.141 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 133 Average Difference: 0.064 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 123 Average Difference: 0.279 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 132 Average Difference: -0.371 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 116 Average Difference: 0.006 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 124 Average Difference: -0.103 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 122.828 1.828 RESID 3 (A): HA 4.206 4.206 4.413 -0.207 RESID 3 (A): C 178.133 178.133 176.253 1.880 RESID 3 (A): CA 53.685 53.685 52.482 1.203 RESID 3 (A): CB 19.083 19.083 19.176 -0.093 RESID 3 (A): H 8.402 8.402 8.062 0.340 RESID 4 (E): N 117.439 117.439 119.693 -2.254 RESID 4 (E): HA 4.129 4.129 4.412 -0.283 RESID 4 (E): C 176.534 176.534 176.533 0.001 RESID 4 (E): CA 57.424 57.424 56.060 1.364 RESID 4 (E): CB 29.884 29.884 29.668 0.216 RESID 4 (E): H 8.219 8.219 8.478 -0.259 RESID 5 (E): N 118.815 118.815 117.885 0.930 RESID 5 (E): HA 4.211 4.211 4.282 -0.071 RESID 5 (E): C 176.604 176.604 177.175 -0.571 RESID 5 (E): CA 56.951 56.951 56.545 0.405 RESID 5 (E): CB 29.962 29.962 29.070 0.892 RESID 5 (E): H 7.992 7.992 8.357 -0.365 RESID 6 (E): N 121.446 121.446 122.641 -1.195 RESID 6 (E): HA 4.184 4.184 4.150 0.034 RESID 6 (E): CA 57.421 57.421 60.494 -3.073 RESID 6 (E): CB 28.983 28.983 28.073 0.910 RESID 6 (E): H 8.148 8.148 8.720 -0.572 RESID 7 (P): HA 4.263 4.263 4.357 -0.094 RESID 7 (P): C 178.717 178.717 178.534 0.183 RESID 7 (P): CA 65.529 65.529 65.038 0.491 RESID 7 (P): CB 31.323 31.323 31.260 0.063 RESID 8 (L): N 119.642 119.642 119.005 0.637 RESID 8 (L): HA 3.952 3.952 4.138 -0.186 RESID 8 (L): C 177.905 177.905 177.537 0.368 RESID 8 (L): CA 57.931 57.931 57.124 0.807 RESID 8 (L): CB 41.773 41.773 41.792 -0.019 RESID 8 (L): H 8.222 8.222 8.097 0.125 RESID 9 (F): N 118.625 118.625 119.773 -1.148 RESID 9 (F): HA 4.172 4.172 4.153 0.019 RESID 9 (F): C 177.620 177.620 176.911 0.709 RESID 9 (F): CA 61.072 61.072 60.007 1.065 RESID 9 (F): CB 38.838 38.838 38.805 0.033 RESID 9 (F): H 8.071 8.071 7.622 0.449 RESID 10 (Y): N 117.829 117.829 119.559 -1.730 RESID 10 (Y): HA 4.190 4.190 4.039 0.151 RESID 10 (Y): C 177.743 177.743 177.412 0.331 RESID 10 (Y): CA 61.209 61.209 61.505 -0.297 RESID 10 (Y): CB 38.715 38.715 38.986 -0.271 RESID 10 (Y): H 8.204 8.204 7.885 0.319 RESID 11 (T): N 115.545 115.545 115.445 0.100 RESID 11 (T): HA 3.875 3.875 3.846 0.029 RESID 11 (T): C 175.937 175.937 176.900 -0.963 RESID 11 (T): CA 67.187 67.187 66.256 0.931 RESID 11 (T): CB 68.579 68.579 68.592 -0.013 RESID 11 (T): H 7.934 7.934 7.917 0.017 RESID 12 (I): N 120.096 120.096 119.373 0.723 RESID 12 (I): HA 3.682 3.682 3.614 0.068 RESID 12 (I): C 175.863 175.863 177.362 -1.499 RESID 12 (I): CA 64.821 64.821 65.659 -0.838 RESID 12 (I): CB 37.956 37.956 37.788 0.168 RESID 12 (I): H 8.172 8.172 7.935 0.237 RESID 13 (N): N 114.444 114.444 117.008 -2.564 RESID 13 (N): HA 4.393 4.393 4.429 -0.036 RESID 13 (N): C 174.880 174.880 175.878 -0.998 RESID 13 (N): CA 55.257 55.257 54.996 0.261 RESID 13 (N): CB 39.546 39.546 37.966 1.580 RESID 13 (N): H 7.731 7.731 7.612 0.119 RESID 14 (L): N 115.306 115.306 118.872 -3.566 RESID 14 (L): HA 4.346 4.346 4.191 0.155 RESID 14 (L): C 177.427 177.427 177.748 -0.321 RESID 14 (L): CA 56.370 56.370 56.520 -0.150 RESID 14 (L): CB 41.766 41.766 42.563 -0.797 RESID 14 (L): H 7.381 7.381 7.321 0.060 RESID 15 (I): N 117.935 117.935 120.230 -2.295 RESID 15 (I): HA 3.598 3.598 3.925 -0.327 RESID 15 (I): CA 65.452 65.452 62.047 3.405 RESID 15 (I): CB 37.681 37.681 37.133 0.548 RESID 15 (I): H 8.135 8.135 7.277 0.858 RESID 17 (P): HA 4.046 4.046 4.275 -0.229 RESID 17 (P): C 177.518 177.518 178.559 -1.041 RESID 17 (P): CA 66.645 66.645 65.722 0.923 RESID 17 (P): CB 30.966 30.966 30.772 0.194 RESID 18 (C): N 113.411 113.411 117.840 -4.429 RESID 18 (C): HA 3.951 3.951 4.052 -0.101 RESID 18 (C): C 177.617 177.617 177.059 0.558 RESID 18 (C): CA 64.488 64.488 63.238 1.250 RESID 18 (C): CB 26.768 26.768 27.761 -0.993 RESID 18 (C): H 7.338 7.338 7.537 -0.199 RESID 19 (V): N 121.720 121.720 120.258 1.462 RESID 19 (V): HA 3.521 3.521 3.775 -0.254 RESID 19 (V): C 178.069 178.069 178.095 -0.026 RESID 19 (V): CA 67.065 67.065 65.855 1.210 RESID 19 (V): CB 31.752 31.752 31.148 0.604 RESID 19 (V): H 8.587 8.587 8.020 0.567 RESID 20 (L): N 121.731 121.731 120.807 0.924 RESID 20 (L): HA 4.021 4.021 3.990 0.031 RESID 20 (L): C 177.989 177.989 179.617 -1.628 RESID 20 (L): CA 58.649 58.649 57.858 0.791 RESID 20 (L): CB 41.934 41.934 40.719 1.215 RESID 20 (L): H 8.344 8.344 7.455 0.889 RESID 21 (I): N 117.403 117.403 119.382 -1.979 RESID 21 (I): HA 3.669 3.669 3.512 0.157 RESID 21 (I): C 176.947 176.947 178.332 -1.385 RESID 21 (I): CA 65.356 65.356 65.866 -0.510 RESID 21 (I): CB 37.918 37.918 37.732 0.186 RESID 21 (I): H 8.371 8.371 8.710 -0.339 RESID 22 (T): N 115.544 115.544 115.437 0.107 RESID 22 (T): HA 3.681 3.681 3.613 0.068 RESID 22 (T): C 176.073 176.073 176.587 -0.514 RESID 22 (T): CA 68.152 68.152 67.016 1.136 RESID 22 (T): CB 68.428 68.428 68.491 -0.063 RESID 22 (T): H 7.829 7.829 7.489 0.340 RESID 23 (S): N 116.192 116.192 118.033 -1.841 RESID 23 (S): HA 4.023 4.023 3.955 0.068 RESID 23 (S): C 175.279 175.279 176.657 -1.378 RESID 23 (S): CA 63.884 63.884 61.344 2.540 RESID 23 (S): CB 62.971 62.971 62.858 0.113 RESID 23 (S): H 8.069 8.069 8.043 0.026 RESID 24 (L): N 120.855 120.855 121.718 -0.863 RESID 24 (L): HA 3.981 3.981 4.005 -0.024 RESID 24 (L): C 177.542 177.542 178.253 -0.711 RESID 24 (L): CA 58.036 58.036 57.666 0.370 RESID 24 (L): CB 41.941 41.941 41.676 0.265 RESID 24 (L): H 7.858 7.858 8.030 -0.172 RESID 25 (A): N 119.507 119.507 121.841 -2.334 RESID 25 (A): HA 3.940 3.940 4.060 -0.120 RESID 25 (A): C 177.915 177.915 179.806 -1.891 RESID 25 (A): CA 55.612 55.612 54.854 0.758 RESID 25 (A): CB 18.251 18.251 17.898 0.352 RESID 25 (A): H 8.141 8.141 7.311 0.830 RESID 26 (I): N 115.689 115.689 119.419 -3.730 RESID 26 (I): HA 3.798 3.798 3.759 0.039 RESID 26 (I): C 177.729 177.729 178.051 -0.322 RESID 26 (I): CA 65.340 65.340 65.086 0.254 RESID 26 (I): CB 37.830 37.830 37.819 0.011 RESID 26 (I): H 8.012 8.012 7.551 0.461 RESID 27 (L): N 118.567 118.567 120.379 -1.812 RESID 27 (L): HA 4.006 4.006 4.022 -0.016 RESID 27 (L): C 178.364 178.364 179.292 -0.928 RESID 27 (L): CA 58.737 58.737 57.967 0.770 RESID 27 (L): CB 41.837 41.837 40.743 1.094 RESID 27 (L): H 8.045 8.045 8.193 -0.148 RESID 28 (V): N 113.720 113.720 119.815 -6.095 RESID 28 (V): HA 3.575 3.575 3.677 -0.102 RESID 28 (V): C 177.809 177.809 179.375 -1.566 RESID 28 (V): CA 66.013 66.013 66.894 -0.881 RESID 28 (V): CB 32.050 32.050 31.360 0.690 RESID 28 (V): H 8.008 8.008 7.902 0.106 RESID 29 (F): N 115.458 115.458 119.552 -4.094 RESID 29 (F): HA 4.209 4.209 4.280 -0.071 RESID 29 (F): C 176.366 176.366 177.300 -0.934 RESID 29 (F): CA 60.858 60.858 61.886 -1.028 RESID 29 (F): CB 39.597 39.597 38.886 0.711 RESID 29 (F): H 7.915 7.915 7.799 0.116 RESID 30 (Y): N 115.649 115.649 117.051 -1.402 RESID 30 (Y): HA 4.241 4.241 4.464 -0.223 RESID 30 (Y): C 175.388 175.388 175.945 -0.557 RESID 30 (Y): CA 59.386 59.386 60.901 -1.515 RESID 30 (Y): CB 39.640 39.640 39.439 0.201 RESID 30 (Y): H 8.002 8.002 7.536 0.466 RESID 31 (L): N 121.144 121.144 120.951 0.193 RESID 31 (L): HA 4.448 4.448 4.837 -0.389 RESID 31 (L): CA 54.149 54.149 52.408 1.741 RESID 31 (L): CB 42.336 42.336 42.886 -0.550 RESID 31 (L): H 7.514 7.514 7.764 -0.250 RESID 32 (P): C 176.530 176.530 176.552 -0.022 RESID 33 (S): N 115.448 115.448 118.125 -2.677 RESID 33 (S): HA 4.317 4.317 4.254 0.063 RESID 33 (S): C 174.174 174.174 174.176 -0.002 RESID 33 (S): CA 59.954 59.954 60.055 -0.101 RESID 33 (S): H 8.370 8.370 8.408 -0.038 RESID 34 (D): N 119.694 119.694 118.515 1.179 RESID 34 (D): HA 4.585 4.585 4.755 -0.170 RESID 34 (D): C 175.971 175.971 175.143 0.828 RESID 34 (D): CA 54.442 54.442 53.545 0.896 RESID 34 (D): CB 41.240 41.240 41.906 -0.666 RESID 34 (D): H 8.209 8.209 7.720 0.489 RESID 35 (C): N 114.872 114.872 118.463 -3.591 RESID 35 (C): HA 4.203 4.203 4.477 -0.274 RESID 35 (C): C 175.147 175.147 176.428 -1.281 RESID 35 (C): CA 61.121 61.121 59.872 1.249 RESID 35 (C): CB 27.886 27.886 28.460 -0.574 RESID 35 (C): H 7.750 7.750 8.593 -0.843 RESID 36 (G): N 110.059 110.059 109.260 0.799 RESID 36 (G): C 174.391 174.391 174.912 -0.521 RESID 36 (G): CA 46.287 46.287 46.023 0.264 RESID 36 (G): H 8.357 8.357 8.250 0.107 RESID 37 (E): N 121.785 121.785 121.134 0.651 RESID 37 (E): HA 4.066 4.066 4.003 0.063 RESID 37 (E): C 176.536 176.536 178.567 -2.031 RESID 37 (E): CA 58.526 58.526 59.916 -1.390 RESID 37 (E): CB 29.730 29.730 29.481 0.249 RESID 37 (E): H 8.359 8.359 8.723 -0.364 RESID 38 (K): N 123.927 123.927 118.626 5.301 RESID 38 (K): HA 4.123 4.123 3.982 0.141 RESID 38 (K): C 177.544 177.544 179.088 -1.544 RESID 38 (K): CA 58.569 58.569 58.981 -0.412 RESID 38 (K): CB 31.677 31.677 31.909 -0.232 RESID 38 (K): H 8.226 8.226 7.617 0.609 RESID 39 (M): N 117.932 117.932 119.119 -1.187 RESID 39 (M): HA 4.135 4.135 4.232 -0.097 RESID 39 (M): C 178.602 178.602 178.555 0.047 RESID 39 (M): CA 58.851 58.851 58.006 0.845 RESID 39 (M): CB 32.220 32.220 31.833 0.387 RESID 39 (M): H 8.262 8.262 7.669 0.593 RESID 40 (T): N 117.201 117.201 116.417 0.784 RESID 40 (T): HA 3.673 3.673 3.988 -0.315 RESID 40 (T): C 175.927 175.927 176.706 -0.779 RESID 40 (T): CA 67.352 67.352 66.566 0.786 RESID 40 (T): H 8.341 8.341 7.483 0.858 RESID 41 (L): N 120.040 120.040 122.743 -2.703 RESID 41 (L): HA 4.052 4.052 4.201 -0.149 RESID 41 (L): C 177.809 177.809 177.956 -0.147 RESID 41 (L): CA 58.387 58.387 57.587 0.799 RESID 41 (L): H 8.181 8.181 7.655 0.526 RESID 42 (C): N 117.556 117.556 119.204 -1.648 RESID 42 (C): HA 3.952 3.952 4.129 -0.177 RESID 42 (C): C 176.460 176.460 177.117 -0.657 RESID 42 (C): CA 64.496 64.496 63.408 1.088 RESID 42 (C): CB 26.833 26.833 26.221 0.612 RESID 42 (C): H 7.949 7.949 7.871 0.078 RESID 43 (I): N 117.336 117.336 119.777 -2.441 RESID 43 (I): HA 3.629 3.629 3.704 -0.075 RESID 43 (I): C 177.256 177.256 177.442 -0.186 RESID 43 (I): CA 65.075 65.075 65.326 -0.251 RESID 43 (I): CB 37.944 37.944 38.020 -0.076 RESID 43 (I): H 8.347 8.347 7.583 0.764 RESID 44 (S): N 116.243 116.243 116.014 0.229 RESID 44 (S): HA 4.083 4.083 4.213 -0.130 RESID 44 (S): C 176.305 176.305 176.762 -0.457 RESID 44 (S): CA 63.348 63.348 61.989 1.359 RESID 44 (S): CB 62.954 62.954 63.402 -0.448 RESID 44 (S): H 8.064 8.064 7.516 0.548 RESID 45 (V): N 120.333 120.333 121.959 -1.626 RESID 45 (V): HA 3.516 3.516 3.838 -0.322 RESID 45 (V): C 177.247 177.247 177.236 0.011 RESID 45 (V): CA 66.938 66.938 64.965 1.973 RESID 45 (V): CB 31.760 31.760 31.324 0.436 RESID 45 (V): H 8.036 8.036 8.388 -0.352 RESID 46 (L): N 119.430 119.430 120.371 -0.941 RESID 46 (L): HA 3.948 3.948 3.999 -0.051 RESID 46 (L): C 180.032 180.032 178.847 1.185 RESID 46 (L): CA 58.526 58.526 58.023 0.503 RESID 46 (L): CB 41.985 41.985 41.829 0.156 RESID 46 (L): H 7.959 7.959 7.339 0.620 RESID 47 (L): N 121.110 121.110 119.127 1.983 RESID 47 (L): HA 3.998 3.998 4.077 -0.079 RESID 47 (L): C 177.985 177.985 179.006 -1.021 RESID 47 (L): CA 58.439 58.439 57.479 0.960 RESID 47 (L): CB 42.046 42.046 41.110 0.936 RESID 47 (L): H 8.695 8.695 7.588 1.107 RESID 48 (A): N 121.251 121.251 122.371 -1.120 RESID 48 (A): HA 3.845 3.845 4.034 -0.189 RESID 48 (A): C 178.834 178.834 179.764 -0.930 RESID 48 (A): CA 55.709 55.709 55.238 0.471 RESID 48 (A): CB 18.133 18.133 18.154 -0.021 RESID 48 (A): H 8.272 8.272 7.557 0.715 RESID 49 (L): N 116.290 116.290 118.227 -1.937 RESID 49 (L): HA 3.997 3.997 4.166 -0.169 RESID 49 (L): C 178.068 178.068 179.330 -1.262 RESID 49 (L): CA 58.308 58.308 57.763 0.545 RESID 49 (L): CB 41.946 41.946 41.216 0.730 RESID 49 (L): H 8.526 8.526 7.718 0.808 RESID 50 (T): N 115.495 115.495 114.388 1.107 RESID 50 (T): HA 3.692 3.692 4.047 -0.355 RESID 50 (T): C 176.061 176.061 176.902 -0.841 RESID 50 (T): CA 68.786 68.786 66.425 2.361 RESID 50 (T): H 7.996 7.996 7.724 0.272 RESID 51 (V): N 119.977 119.977 121.970 -1.993 RESID 51 (V): HA 3.496 3.496 3.739 -0.243 RESID 51 (V): C 177.063 177.063 177.826 -0.763 RESID 51 (V): CA 67.363 67.363 66.028 1.335 RESID 51 (V): CB 31.618 31.618 30.924 0.694 RESID 51 (V): H 8.145 8.145 7.621 0.524 RESID 52 (F): N 118.836 118.836 120.880 -2.044 RESID 52 (F): HA 4.102 4.102 4.153 -0.051 RESID 52 (F): C 176.721 176.721 177.425 -0.704 RESID 52 (F): CA 61.639 61.639 60.674 0.965 RESID 52 (F): CB 39.329 39.329 38.673 0.656 RESID 52 (F): H 8.354 8.354 7.667 0.687 RESID 53 (L): N 117.271 117.271 120.019 -2.748 RESID 53 (L): HA 3.872 3.872 3.678 0.194 RESID 53 (L): C 179.184 179.184 178.510 0.674 RESID 53 (L): CA 57.857 57.857 58.543 -0.686 RESID 53 (L): CB 41.995 41.995 41.850 0.145 RESID 53 (L): H 8.438 8.438 7.564 0.874 RESID 54 (L): N 119.310 119.310 118.891 0.419 RESID 54 (L): HA 4.007 4.007 3.989 0.018 RESID 54 (L): C 179.224 179.224 179.278 -0.054 RESID 54 (L): CA 58.088 58.088 57.947 0.141 RESID 54 (L): CB 42.029 42.029 41.545 0.484 RESID 54 (L): H 8.147 8.147 7.621 0.526 RESID 55 (L): N 118.400 118.400 120.702 -2.302 RESID 55 (L): HA 4.100 4.100 4.039 0.061 RESID 55 (L): C 178.974 178.974 179.149 -0.175 RESID 55 (L): CA 57.861 57.861 59.042 -1.181 RESID 55 (L): CB 41.972 41.972 42.113 -0.141 RESID 55 (L): H 8.096 8.096 7.837 0.259 RESID 56 (I): N 115.919 115.919 116.025 -0.106 RESID 56 (I): HA 3.856 3.856 4.094 -0.238 RESID 56 (I): C 176.763 176.763 177.430 -0.667 RESID 56 (I): CA 63.511 63.511 63.255 0.256 RESID 56 (I): CB 37.689 37.689 37.902 -0.213 RESID 56 (I): H 8.028 8.028 7.461 0.567 RESID 57 (S): N 114.862 114.862 114.946 -0.084 RESID 57 (S): HA 4.178 4.178 4.145 0.033 RESID 57 (S): C 175.258 175.258 175.726 -0.468 RESID 57 (S): CA 60.946 60.946 61.053 -0.107 RESID 57 (S): CB 63.558 63.558 63.248 0.310 RESID 57 (S): H 7.689 7.689 8.095 -0.406 RESID 58 (K): N 118.080 118.080 120.747 -2.667 RESID 58 (K): HA 4.287 4.287 4.351 -0.064 RESID 58 (K): C 176.668 176.668 176.549 0.119 RESID 58 (K): CA 56.107 56.107 57.354 -1.247 RESID 58 (K): CB 32.064 32.064 34.305 -2.241 RESID 58 (K): H 7.595 7.595 7.525 0.070 RESID 59 (I): N 116.926 116.926 120.511 -3.585 RESID 59 (I): HA 4.034 4.034 4.283 -0.249 RESID 59 (I): C 175.226 175.226 175.119 0.107 RESID 59 (I): CA 62.384 62.384 58.489 3.895 RESID 59 (I): CB 38.073 38.073 40.287 -2.214 RESID 59 (I): H 7.706 7.706 7.600 0.106 RESID 60 (V): N 119.235 119.235 124.503 -5.268 RESID 60 (V): HA 4.326 4.326 4.045 0.281 RESID 60 (V): CA 59.747 59.747 59.977 -0.230 RESID 60 (V): CB 32.266 32.266 30.356 1.910 RESID 60 (V): H 7.586 7.586 8.235 -0.649 RESID 61 (P): HA 4.644 4.644 4.774 -0.130 RESID 61 (P): CA 61.521 61.521 61.253 0.268 RESID 61 (P): CB 31.136 31.136 31.545 -0.409 RESID 62 (P): HA 4.491 4.491 4.306 0.185 RESID 62 (P): C 176.912 176.912 177.664 -0.752 RESID 62 (P): CA 63.243 63.243 64.383 -1.140 RESID 62 (P): CB 31.878 31.878 32.032 -0.154 RESID 63 (T): N 111.607 111.607 114.768 -3.161 RESID 63 (T): HA 4.447 4.447 4.440 0.007 RESID 63 (T): C 174.725 174.725 174.408 0.317 RESID 63 (T): CA 61.245 61.245 61.518 -0.273 RESID 63 (T): CB 69.807 69.807 67.204 2.603 RESID 63 (T): H 7.915 7.915 7.918 -0.003 RESID 64 (S): N 116.516 116.516 118.517 -2.001 RESID 64 (S): HA 4.411 4.411 4.250 0.161 RESID 64 (S): C 174.580 174.580 174.587 -0.007 RESID 64 (S): CA 58.608 58.608 60.872 -2.264 RESID 64 (S): CB 63.742 63.742 63.624 0.117 RESID 64 (S): H 8.127 8.127 8.055 0.072 RESID 65 (S): N 116.921 116.921 114.276 2.645 RESID 65 (S): HA 4.453 4.453 4.260 0.193 RESID 65 (S): C 174.100 174.100 173.813 0.287 RESID 65 (S): CA 58.584 58.584 58.814 -0.230 RESID 65 (S): CB 63.668 63.668 63.059 0.609 RESID 65 (S): H 8.169 8.169 8.281 -0.112 RESID 66 (D): N 120.478 120.478 121.175 -0.697 RESID 66 (D): HA 4.624 4.624 4.608 0.016 RESID 66 (D): C 175.730 175.730 176.518 -0.788 RESID 66 (D): CA 54.245 54.245 55.811 -1.566 RESID 66 (D): CB 41.195 41.195 41.264 -0.069 RESID 66 (D): H 8.154 8.154 8.509 -0.355 RESID 67 (S): N 115.159 115.159 115.016 0.143 RESID 67 (S): HA 4.528 4.528 4.797 -0.269 RESID 67 (S): CA 56.493 56.493 56.030 0.463 RESID 67 (S): CB 63.604 63.604 64.508 -0.904 RESID 67 (S): H 7.930 7.930 7.857 0.073 RESID 68 (P): HA 4.395 4.395 4.567 -0.172 RESID 68 (P): C 176.652 176.652 176.567 0.085 RESID 68 (P): CA 63.593 63.593 62.840 0.752 RESID 68 (P): CB 31.352 31.352 32.337 -0.985 RESID 69 (S): N 115.859 115.859 120.578 -4.719 RESID 69 (S): HA 4.436 4.436 4.461 -0.025 RESID 69 (S): C 174.611 174.611 176.066 -1.455 RESID 69 (S): CA 58.264 58.264 59.971 -1.707 RESID 69 (S): CB 63.919 63.919 63.090 0.829 RESID 69 (S): H 8.256 8.256 8.839 -0.583 RESID 70 (V): N 117.241 117.241 118.600 -1.359 RESID 70 (V): HA 3.802 3.802 4.095 -0.293 RESID 70 (V): C 177.772 177.772 177.614 0.158 RESID 70 (V): CA 66.644 66.644 65.175 1.469 RESID 70 (V): CB 31.896 31.896 31.228 0.668 RESID 70 (V): H 8.211 8.211 8.178 0.033 RESID 71 (G): N 106.999 106.999 106.859 0.140 RESID 71 (G): C 175.551 175.551 175.967 -0.416 RESID 71 (G): CA 47.245 47.245 46.419 0.826 RESID 71 (G): H 8.566 8.566 8.415 0.151 RESID 72 (E): N 121.376 121.376 122.986 -1.610 RESID 72 (E): HA 3.889 3.889 4.013 -0.124 RESID 72 (E): C 178.495 178.495 178.490 0.005 RESID 72 (E): CA 60.118 60.118 59.377 0.741 RESID 72 (E): CB 29.590 29.590 29.458 0.132 RESID 72 (E): H 7.919 7.919 7.766 0.153 RESID 73 (Y): N 117.643 117.643 119.980 -2.337 RESID 73 (Y): HA 4.062 4.062 4.385 -0.323 RESID 73 (Y): C 179.921 179.921 178.152 1.769 RESID 73 (Y): CA 62.130 62.130 61.176 0.954 RESID 73 (Y): CB 38.917 38.917 38.495 0.422 RESID 73 (Y): H 8.095 8.095 8.102 -0.007 RESID 74 (L): N 121.712 121.712 120.026 1.686 RESID 74 (L): HA 4.063 4.063 4.053 0.010 RESID 74 (L): C 178.385 178.385 178.669 -0.284 RESID 74 (L): CA 58.474 58.474 57.483 0.991 RESID 74 (L): CB 41.938 41.938 41.687 0.251 RESID 74 (L): H 8.615 8.615 7.812 0.803 RESID 75 (M): N 119.087 119.087 119.698 -0.611 RESID 75 (M): HA 4.056 4.056 3.991 0.065 RESID 75 (M): C 177.851 177.851 178.024 -0.173 RESID 75 (M): CA 59.166 59.166 58.980 0.186 RESID 75 (M): CB 32.093 32.093 32.091 0.002 RESID 75 (M): H 8.362 8.362 7.814 0.548 RESID 76 (F): N 117.788 117.788 116.423 1.365 RESID 76 (F): HA 4.105 4.105 4.324 -0.219 RESID 76 (F): C 177.305 177.305 178.171 -0.866 RESID 76 (F): CA 61.376 61.376 60.661 0.715 RESID 76 (F): CB 38.961 38.961 38.208 0.753 RESID 76 (F): H 8.471 8.471 7.642 0.829 RESID 77 (T): N 115.298 115.298 116.970 -1.672 RESID 77 (T): HA 3.673 3.673 3.977 -0.304 RESID 77 (T): C 176.057 176.057 176.665 -0.608 RESID 77 (T): CA 68.423 68.423 66.775 1.648 RESID 77 (T): CB 68.204 68.204 68.780 -0.576 RESID 77 (T): H 8.179 8.179 7.852 0.327 RESID 78 (M): N 119.204 119.204 121.086 -1.882 RESID 78 (M): HA 4.092 4.092 4.291 -0.199 RESID 78 (M): C 179.421 179.421 178.130 1.291 RESID 78 (M): CA 58.810 58.810 58.497 0.313 RESID 78 (M): CB 32.176 32.176 31.991 0.185 RESID 78 (M): H 8.310 8.310 7.912 0.398 RESID 79 (V): N 122.115 122.115 119.797 2.318 RESID 79 (V): HA 3.492 3.492 3.689 -0.197 RESID 79 (V): C 176.866 176.866 177.967 -1.101 RESID 79 (V): CA 67.374 67.374 65.970 1.404 RESID 79 (V): CB 31.615 31.615 31.732 -0.117 RESID 79 (V): H 8.239 8.239 7.620 0.619 RESID 80 (L): N 120.240 120.240 119.972 0.268 RESID 80 (L): HA 3.939 3.939 4.149 -0.210 RESID 80 (L): C 180.078 180.078 179.139 0.939 RESID 80 (L): CA 58.597 58.597 58.077 0.520 RESID 80 (L): CB 41.941 41.941 42.114 -0.173 RESID 80 (L): H 8.058 8.058 7.470 0.588 RESID 81 (V): N 120.008 120.008 118.821 1.187 RESID 81 (V): HA 3.458 3.458 3.709 -0.251 RESID 81 (V): C 177.670 177.670 178.182 -0.512 RESID 81 (V): CA 67.337 67.337 66.396 0.941 RESID 81 (V): CB 31.615 31.615 31.190 0.425 RESID 81 (V): H 8.800 8.800 7.867 0.933 RESID 82 (T): N 116.872 116.872 117.007 -0.135 RESID 82 (T): HA 3.676 3.676 3.915 -0.239 RESID 82 (T): C 176.268 176.268 176.185 0.083 RESID 82 (T): CA 68.590 68.590 67.382 1.208 RESID 82 (T): CB 68.468 68.468 68.795 -0.327 RESID 82 (T): H 8.109 8.109 8.199 -0.090 RESID 83 (F): N 119.777 119.777 120.620 -0.843 RESID 83 (F): HA 4.081 4.081 4.245 -0.164 RESID 83 (F): C 178.015 178.015 177.256 0.759 RESID 83 (F): CA 61.612 61.612 61.069 0.543 RESID 83 (F): CB 38.686 38.686 38.772 -0.086 RESID 83 (F): H 8.754 8.754 7.569 1.185 RESID 84 (S): N 117.769 117.769 116.686 1.083 RESID 84 (S): HA 4.091 4.091 4.427 -0.336 RESID 84 (S): C 175.899 175.899 176.910 -1.011 RESID 84 (S): CA 63.269 63.269 61.623 1.646 RESID 84 (S): CB 62.962 62.962 63.525 -0.562 RESID 84 (S): H 8.335 8.335 7.890 0.445 RESID 85 (I): N 122.986 122.986 121.977 1.009 RESID 85 (I): HA 3.649 3.649 3.855 -0.206 RESID 85 (I): C 177.778 177.778 178.011 -0.233 RESID 85 (I): CA 65.504 65.504 63.554 1.950 RESID 85 (I): CB 38.115 38.115 36.883 1.232 RESID 85 (I): H 8.187 8.187 7.626 0.561 RESID 86 (V): N 117.289 117.289 119.750 -2.461 RESID 86 (V): HA 3.509 3.509 3.552 -0.043 RESID 86 (V): C 177.816 177.816 178.312 -0.496 RESID 86 (V): CA 67.047 67.047 67.161 -0.114 RESID 86 (V): CB 31.597 31.597 31.582 0.015 RESID 86 (V): H 8.367 8.367 7.649 0.718 RESID 87 (T): N 116.788 116.788 112.274 4.514 RESID 87 (T): HA 3.758 3.758 4.010 -0.252 RESID 87 (T): C 176.095 176.095 176.693 -0.598 RESID 87 (T): CA 67.248 67.248 66.029 1.219 RESID 87 (T): H 8.007 8.007 7.848 0.159 RESID 88 (S): N 116.157 116.157 118.686 -2.529 RESID 88 (S): HA 4.018 4.018 4.097 -0.079 RESID 88 (S): C 174.932 174.932 176.820 -1.888 RESID 88 (S): CA 62.717 62.717 62.314 0.403 RESID 88 (S): CB 62.954 62.954 63.129 -0.175 RESID 88 (S): H 7.662 7.662 8.012 -0.350 RESID 89 (V): N 117.956 117.956 121.864 -3.908 RESID 89 (V): HA 3.516 3.516 3.679 -0.163 RESID 89 (V): CA 67.266 67.266 65.811 1.455 RESID 89 (V): H 8.274 8.274 7.841 0.433 RESID 90 (C): N 116.319 116.319 118.307 -1.988 RESID 90 (C): HA 4.229 4.229 4.106 0.123 RESID 90 (C): C 175.174 175.174 176.253 -1.079 RESID 90 (C): CA 62.618 62.618 62.930 -0.312 RESID 90 (C): CB 26.791 26.791 26.980 -0.189 RESID 90 (C): H 7.654 7.654 7.477 0.177 RESID 91 (V): N 115.534 115.534 117.387 -1.853 RESID 91 (V): HA 3.626 3.626 3.871 -0.245 RESID 91 (V): C 176.038 176.038 177.795 -1.757 RESID 91 (V): CA 63.608 63.608 65.402 -1.794 RESID 91 (V): CB 31.922 31.922 31.791 0.131 RESID 91 (V): H 7.760 7.760 7.501 0.259 RESID 92 (L): N 119.713 119.713 120.025 -0.312 RESID 92 (L): HA 4.240 4.240 4.007 0.233 RESID 92 (L): C 176.769 176.769 176.767 0.002 RESID 92 (L): CA 55.590 55.590 57.687 -2.097 RESID 92 (L): CB 41.932 41.932 42.760 -0.828 RESID 92 (L): H 7.732 7.732 7.414 0.318 RESID 93 (N): N 117.817 117.817 112.578 5.239 RESID 93 (N): HA 4.676 4.676 4.831 -0.155 RESID 93 (N): C 174.955 174.955 173.714 1.241 RESID 93 (N): CA 53.255 53.255 53.068 0.187 RESID 93 (N): CB 39.508 39.508 40.144 -0.636 RESID 93 (N): H 7.916 7.916 7.721 0.195 RESID 94 (V): N 118.650 118.650 122.152 -3.502 RESID 94 (V): HA 4.024 4.024 4.402 -0.378 RESID 94 (V): C 175.740 175.740 174.781 0.959 RESID 94 (V): CA 62.532 62.532 61.608 0.924 RESID 94 (V): CB 32.632 32.632 33.247 -0.615 RESID 94 (V): H 7.730 7.730 8.237 -0.507 RESID 95 (H): N 121.293 121.293 126.031 -4.738 RESID 95 (H): HA 4.619 4.619 4.747 -0.128 RESID 95 (H): C 174.146 174.146 173.536 0.610 RESID 95 (H): CA 55.582 55.582 55.972 -0.390 RESID 95 (H): CB 29.755 29.755 31.414 -1.659 RESID 95 (H): H 8.341 8.341 8.521 -0.180 RESID 96 (H): N 122.728 122.728 122.163 0.565 RESID 96 (H): HA 4.635 4.635 4.808 -0.173 RESID 96 (H): CA 55.582 55.582 55.959 -0.377 RESID 96 (H): CB 29.773 29.773 31.369 -1.596 RESID 96 (H): H 8.333 8.333 8.013 0.320 RESID 97 (R): HA 4.295 4.295 4.519 -0.224 RESID 97 (R): C 175.776 175.776 175.570 0.206 RESID 97 (R): CA 56.230 56.230 56.272 -0.042 RESID 97 (R): CB 31.030 31.030 30.041 0.989 RESID 98 (S): N 118.439 118.439 120.619 -2.180 RESID 98 (S): HA 4.736 4.736 4.850 -0.114 RESID 98 (S): CA 56.614 56.614 56.872 -0.258 RESID 98 (S): CB 63.622 63.622 64.596 -0.974 RESID 98 (S): H 8.250 8.250 8.229 0.021 RESID 99 (P): HA 4.394 4.394 4.399 -0.005 RESID 99 (P): C 176.879 176.879 176.534 0.345 RESID 99 (P): CA 63.697 63.697 64.390 -0.693 RESID 99 (P): CB 32.046 32.046 32.142 -0.096 RESID 100 (E): N 120.297 120.297 120.289 0.008 RESID 100 (E): HA 4.299 4.299 4.481 -0.182 RESID 100 (E): C 176.576 176.576 175.420 1.156 RESID 100 (E): CA 56.467 56.467 55.845 0.622 RESID 100 (E): CB 29.944 29.944 30.688 -0.744 RESID 100 (E): H 8.391 8.391 8.248 0.143 RESID 101 (T): N 114.144 114.144 118.623 -4.479 RESID 101 (T): HA 4.280 4.280 4.498 -0.218 RESID 101 (T): C 174.515 174.515 173.814 0.701 RESID 101 (T): CA 61.975 61.975 60.456 1.518 RESID 101 (T): CB 69.817 69.817 70.312 -0.495 RESID 101 (T): H 7.946 7.946 8.265 -0.319 RESID 102 (H): N 120.429 120.429 118.377 2.052 RESID 102 (H): HA 4.750 4.750 5.001 -0.251 RESID 102 (H): C 174.764 174.764 174.365 0.399 RESID 102 (H): CA 55.685 55.685 55.314 0.371 RESID 102 (H): CB 29.245 29.245 30.854 -1.609 RESID 102 (H): H 8.459 8.459 7.862 0.597 RESID 103 (T): N 114.319 114.319 115.905 -1.586 RESID 103 (T): HA 4.345 4.345 4.530 -0.185 RESID 103 (T): C 175.087 175.087 173.495 1.592 RESID 103 (T): CA 61.976 61.976 62.374 -0.398 RESID 103 (T): CB 69.831 69.831 68.944 0.888 RESID 103 (T): H 8.068 8.068 8.769 -0.701 RESID 104 (G): N 111.143 111.143 109.582 1.561 RESID 104 (G): C 174.757 174.757 173.195 1.562 RESID 104 (G): CA 45.602 45.602 45.488 0.114 RESID 104 (G): H 8.389 8.389 8.425 -0.036 RESID 105 (G): N 108.642 108.642 109.202 -0.560 RESID 105 (G): C 174.892 174.892 174.652 0.240 RESID 105 (G): CA 45.602 45.602 45.115 0.487 RESID 105 (G): H 8.272 8.272 8.352 -0.080 RESID 106 (G): N 108.820 108.820 108.756 0.064 RESID 106 (G): C 174.886 174.886 173.481 1.405 RESID 106 (G): CA 45.602 45.602 44.612 0.990 RESID 106 (G): H 8.359 8.359 8.368 -0.009 RESID 107 (G): N 108.550 108.550 107.393 1.157 RESID 107 (G): C 174.886 174.886 173.815 1.071 RESID 107 (G): CA 45.602 45.602 45.544 0.058 RESID 107 (G): H 8.338 8.338 7.988 0.350 RESID 108 (G): N 108.519 108.519 109.638 -1.119 RESID 108 (G): C 175.411 175.411 175.539 -0.128 RESID 108 (G): CA 45.807 45.807 44.738 1.069 RESID 108 (G): H 8.336 8.336 8.661 -0.325 RESID 109 (I): N 120.914 120.914 121.399 -0.485 RESID 109 (I): HA 3.976 3.976 3.854 0.122 RESID 109 (I): C 176.019 176.019 176.250 -0.231 RESID 109 (I): CA 62.927 62.927 64.007 -1.080 RESID 109 (I): CB 38.073 38.073 37.482 0.591 RESID 109 (I): H 8.233 8.233 8.206 0.027 RESID 110 (D): N 121.149 121.149 119.770 1.379 RESID 110 (D): HA 4.252 4.252 4.308 -0.056 RESID 110 (D): C 177.648 177.648 178.490 -0.842 RESID 110 (D): CA 56.801 56.801 57.428 -0.627 RESID 110 (D): CB 40.181 40.181 39.483 0.698 RESID 110 (D): H 8.369 8.369 8.438 -0.069 RESID 111 (R): N 119.198 119.198 120.621 -1.423 RESID 111 (R): HA 3.989 3.989 4.151 -0.162 RESID 111 (R): C 177.502 177.502 178.930 -1.428 RESID 111 (R): CA 58.720 58.720 58.507 0.213 RESID 111 (R): CB 30.103 30.103 29.647 0.456 RESID 111 (R): H 7.835 7.835 8.368 -0.533 RESID 112 (L): N 118.935 118.935 119.882 -0.947 RESID 112 (L): HA 4.003 4.003 4.177 -0.174 RESID 112 (L): C 178.356 178.356 178.607 -0.251 RESID 112 (L): CA 58.235 58.235 57.993 0.242 RESID 112 (L): CB 41.743 41.743 42.004 -0.261 RESID 112 (L): H 7.783 7.783 8.520 -0.737 RESID 113 (F): N 116.117 116.117 119.566 -3.449 RESID 113 (F): HA 4.084 4.084 4.225 -0.141 RESID 113 (F): C 177.092 177.092 177.237 -0.145 RESID 113 (F): CA 62.392 62.392 60.220 2.172 RESID 113 (F): CB 38.891 38.891 38.975 -0.084 RESID 113 (F): H 8.072 8.072 7.565 0.507 RESID 114 (L): N 118.710 118.710 120.517 -1.807 RESID 114 (L): HA 4.001 4.001 4.077 -0.076 RESID 114 (L): C 178.210 178.210 178.244 -0.034 RESID 114 (L): CA 58.509 58.509 58.875 -0.366 RESID 114 (L): CB 41.784 41.784 41.858 -0.074 RESID 114 (L): H 7.881 7.881 8.140 -0.259 RESID 115 (W): N 117.801 117.801 120.900 -3.099 RESID 115 (W): HA 4.282 4.282 4.298 -0.016 RESID 115 (W): C 178.536 178.536 178.689 -0.153 RESID 115 (W): CA 60.744 60.744 60.510 0.234 RESID 115 (W): CB 29.125 29.125 29.496 -0.371 RESID 115 (W): H 7.925 7.925 8.255 -0.330 RESID 116 (I): N 118.212 118.212 116.337 1.875 RESID 116 (I): HA 3.694 3.694 3.977 -0.283 RESID 116 (I): C 177.423 177.423 177.553 -0.130 RESID 116 (I): CA 65.987 65.987 64.729 1.258 RESID 116 (I): CB 38.151 38.151 37.084 1.067 RESID 116 (I): H 8.355 8.355 7.757 0.598 RESID 117 (F): N 119.509 119.509 120.980 -1.471 RESID 117 (F): HA 4.094 4.094 3.974 0.120 RESID 117 (F): C 177.389 177.389 177.505 -0.116 RESID 117 (F): CA 61.945 61.945 61.037 0.908 RESID 117 (F): CB 38.939 38.939 38.333 0.606 RESID 117 (F): H 8.419 8.419 7.355 1.064 RESID 118 (V): N 118.927 118.927 118.262 0.665 RESID 118 (V): HA 3.510 3.510 3.644 -0.134 RESID 118 (V): C 177.452 177.452 177.864 -0.412 RESID 118 (V): CA 67.440 67.440 66.040 1.400 RESID 118 (V): CB 31.462 31.462 31.099 0.363 RESID 118 (V): H 8.509 8.509 7.705 0.804 RESID 119 (F): N 118.638 118.638 120.265 -1.627 RESID 119 (F): HA 4.040 4.040 4.169 -0.129 RESID 119 (F): C 177.403 177.403 178.153 -0.750 RESID 119 (F): CA 62.603 62.603 62.455 0.149 RESID 119 (F): CB 39.145 39.145 38.371 0.774 RESID 119 (F): H 8.477 8.477 7.603 0.874 RESID 120 (V): N 118.660 118.660 118.886 -0.226 RESID 120 (V): HA 3.467 3.467 3.756 -0.289 RESID 120 (V): C 177.851 177.851 177.378 0.473 RESID 120 (V): CA 67.436 67.436 65.582 1.854 RESID 120 (V): CB 31.659 31.659 31.712 -0.053 RESID 120 (V): H 8.705 8.705 8.190 0.515 RESID 121 (C): N 117.055 117.055 118.894 -1.839 RESID 121 (C): HA 3.902 3.902 4.127 -0.225 RESID 121 (C): C 177.629 177.629 176.671 0.958 RESID 121 (C): CA 64.339 64.339 62.730 1.609 RESID 121 (C): CB 26.789 26.789 27.143 -0.354 RESID 121 (C): H 7.981 7.981 7.789 0.192 RESID 122 (V): N 120.422 120.422 120.416 0.006 RESID 122 (V): HA 3.479 3.479 3.656 -0.177 RESID 122 (V): C 176.923 176.923 178.102 -1.179 RESID 122 (V): CA 67.261 67.261 67.292 -0.031 RESID 122 (V): CB 32.126 32.126 31.393 0.733 RESID 122 (V): H 8.487 8.487 8.579 -0.092 RESID 123 (F): N 117.927 117.927 120.970 -3.043 RESID 123 (F): HA 4.034 4.034 4.203 -0.169 RESID 123 (F): C 178.151 178.151 177.539 0.612 RESID 123 (F): CA 62.094 62.094 61.618 0.476 RESID 123 (F): CB 38.637 38.637 38.974 -0.337 RESID 123 (F): H 8.630 8.630 8.099 0.531 RESID 124 (G): N 106.539 106.539 106.435 0.104 RESID 124 (G): C 174.290 174.290 175.792 -1.502 RESID 124 (G): CA 47.551 47.551 47.048 0.503 RESID 124 (G): H 8.689 8.689 8.280 0.409 RESID 125 (T): N 117.059 117.059 119.157 -2.098 RESID 125 (T): HA 3.649 3.649 4.023 -0.374 RESID 125 (T): C 176.231 176.231 176.617 -0.386 RESID 125 (T): CA 67.989 67.989 67.677 0.312 RESID 125 (T): H 7.553 7.553 8.342 -0.789 RESID 126 (I): N 119.538 119.538 119.137 0.401 RESID 126 (I): HA 3.648 3.648 3.992 -0.344 RESID 126 (I): C 177.976 177.976 178.045 -0.069 RESID 126 (I): CA 65.715 65.715 62.273 3.442 RESID 126 (I): CB 37.830 37.830 36.489 1.341 RESID 126 (I): H 8.003 8.003 7.841 0.162 RESID 127 (G): N 105.404 105.404 109.245 -3.841 RESID 127 (G): C 174.597 174.597 175.431 -0.834 RESID 127 (G): CA 47.569 47.569 47.014 0.555 RESID 127 (G): H 8.438 8.438 7.688 0.750 RESID 128 (M): N 117.893 117.893 117.205 0.688 RESID 128 (M): HA 4.153 4.153 4.410 -0.257 RESID 128 (M): C 177.815 177.815 178.065 -0.250 RESID 128 (M): CA 58.198 58.198 55.360 2.838 RESID 128 (M): CB 32.113 32.113 32.147 -0.034 RESID 128 (M): H 7.821 7.821 7.491 0.330 RESID 129 (F): N 116.018 116.018 120.425 -4.407 RESID 129 (F): HA 4.134 4.134 4.260 -0.126 RESID 129 (F): C 175.863 175.863 176.042 -0.179 RESID 129 (F): CA 59.815 59.815 60.706 -0.891 RESID 129 (F): CB 39.090 39.090 39.019 0.071 RESID 129 (F): H 7.797 7.797 7.575 0.222 RESID 130 (L): N 115.806 115.806 117.820 -2.014 RESID 130 (L): HA 4.338 4.338 4.259 0.079 RESID 130 (L): C 177.219 177.219 177.329 -0.110 RESID 130 (L): CA 55.467 55.467 54.912 0.555 RESID 130 (L): CB 42.424 42.424 42.356 0.068 RESID 130 (L): H 7.745 7.745 7.673 0.072 RESID 131 (Q): N 118.630 118.630 119.758 -1.128 RESID 131 (Q): HA 4.104 4.104 4.131 -0.027 RESID 131 (Q): CA 60.319 60.319 58.086 2.233 RESID 131 (Q): CB 26.821 26.821 27.325 -0.504 RESID 131 (Q): H 7.808 7.808 7.353 0.455 RESID 132 (P): HA 4.373 4.373 4.421 -0.048 RESID 132 (P): C 177.739 177.739 177.057 0.682 RESID 132 (P): CA 65.383 65.383 62.834 2.549 RESID 132 (P): CB 31.526 31.526 32.158 -0.632 RESID 133 (L): N 115.632 115.632 116.766 -1.134 RESID 133 (L): HA 4.064 4.064 4.234 -0.170 RESID 133 (L): C 176.918 176.918 176.253 0.665 RESID 133 (L): CA 56.401 56.401 56.870 -0.469 RESID 133 (L): CB 41.989 41.989 42.047 -0.058 RESID 133 (L): H 7.689 7.689 8.238 -0.549 RESID 134 (F): N 114.807 114.807 116.845 -2.038 RESID 134 (F): HA 4.529 4.529 4.726 -0.197 RESID 134 (F): C 175.245 175.245 175.279 -0.034 RESID 134 (F): CA 57.738 57.738 57.760 -0.022 RESID 134 (F): CB 39.609 39.609 39.765 -0.156 RESID 134 (F): H 7.679 7.679 7.498 0.181 RESID 135 (Q): N 118.318 118.318 120.486 -2.168 RESID 135 (Q): HA 4.315 4.315 4.207 0.108 RESID 135 (Q): C 175.361 175.361 175.360 0.001 RESID 135 (Q): CA 56.107 56.107 57.527 -1.420 RESID 135 (Q): CB 29.866 29.866 29.221 0.645 RESID 135 (Q): H 7.651 7.651 8.797 -1.146 RESID 136 (E): N 120.684 120.684 120.142 0.542 RESID 136 (E): HA 4.311 4.311 4.185 0.126 RESID 136 (E): C 175.153 175.153 175.720 -0.567 RESID 136 (E): CA 56.475 56.475 56.835 -0.360 RESID 136 (E): CB 30.232 30.232 29.179 1.053 RESID 136 (E): H 8.109 8.109 8.586 -0.477 N HA C CA CB H RESID 4 (E): -2.254 -0.283 0.001 1.364 0.216 -0.259 RESID 5 (E): 0.930 -0.071 -0.571 0.405 0.892 -0.365 RESID 6 (E): -1.195 0.034 ----- -3.073 0.910 -0.572 RESID 7 (P): ----- -0.094 0.183 0.491 0.063 ----- RESID 8 (L): 0.637 -0.186 0.368 0.807 -0.019 0.125 RESID 9 (F): -1.148 0.019 0.709 1.065 0.033 0.449 RESID 10 (Y): -1.730 0.151 0.331 -0.297 -0.271 0.319 RESID 11 (T): 0.100 0.029 -0.963 0.931 -0.013 0.017 RESID 12 (I): 0.723 0.068 -1.499 -0.838 0.168 0.237 RESID 13 (N): -2.564 -0.036 -0.998 0.261 1.580 0.119 RESID 14 (L): -3.566 0.155 -0.321 -0.150 -0.797 0.060 RESID 15 (I): -2.295 -0.327 ----- 3.405 0.548 0.858 RESID 17 (P): ----- -0.229 -1.041 0.923 0.194 ----- RESID 18 (C): -4.429 -0.101 0.558 1.250 -0.993 -0.199 RESID 19 (V): 1.462 -0.254 -0.026 1.210 0.604 0.567 RESID 20 (L): 0.924 0.031 -1.628 0.791 1.215 0.889 RESID 21 (I): -1.979 0.157 -1.385 -0.510 0.186 -0.339 RESID 22 (T): 0.107 0.068 -0.514 1.136 -0.063 0.340 RESID 23 (S): -1.841 0.068 -1.378 2.540 0.113 0.026 RESID 24 (L): -0.863 -0.024 -0.711 0.370 0.265 -0.172 RESID 25 (A): -2.334 -0.120 -1.891 0.758 0.352 0.830 RESID 26 (I): -3.730 0.039 -0.322 0.254 0.011 0.461 RESID 27 (L): -1.812 -0.016 -0.928 0.770 1.094 -0.148 RESID 28 (V): -6.095 -0.102 -1.566 -0.881 0.690 0.106 RESID 29 (F): -4.094 -0.071 -0.934 -1.028 0.711 0.116 RESID 30 (Y): -1.402 -0.223 -0.557 -1.515 0.201 0.466 RESID 31 (L): 0.193 -0.389 ----- 1.741 -0.550 -0.250 RESID 32 (P): ----- ----- -0.022 ----- ----- ----- RESID 33 (S): -2.677 0.063 -0.002 -0.101 ----- -0.038 RESID 34 (D): 1.179 -0.170 0.828 0.896 -0.666 0.489 RESID 35 (C): -3.591 -0.274 -1.281 1.249 -0.574 -0.843 RESID 36 (G): 0.799 ----- -0.521 0.264 ----- 0.107 RESID 37 (E): 0.651 0.063 -2.031 -1.390 0.249 -0.364 RESID 38 (K): 5.301 0.141 -1.544 -0.412 -0.232 0.609 RESID 39 (M): -1.187 -0.097 0.047 0.845 0.387 0.593 RESID 40 (T): 0.784 -0.315 -0.779 0.786 ----- 0.858 RESID 41 (L): -2.703 -0.149 -0.147 0.799 ----- 0.526 RESID 42 (C): -1.648 -0.177 -0.657 1.088 0.612 0.078 RESID 43 (I): -2.441 -0.075 -0.186 -0.251 -0.076 0.764 RESID 44 (S): 0.229 -0.130 -0.457 1.359 -0.448 0.548 RESID 45 (V): -1.626 -0.322 0.011 1.973 0.436 -0.352 RESID 46 (L): -0.941 -0.051 1.185 0.503 0.156 0.620 RESID 47 (L): 1.983 -0.079 -1.021 0.960 0.936 1.107 RESID 48 (A): -1.120 -0.189 -0.930 0.471 -0.021 0.715 RESID 49 (L): -1.937 -0.169 -1.262 0.545 0.730 0.808 RESID 50 (T): 1.107 -0.355 -0.841 2.361 ----- 0.272 RESID 51 (V): -1.993 -0.243 -0.763 1.335 0.694 0.524 RESID 52 (F): -2.044 -0.051 -0.704 0.965 0.656 0.687 RESID 53 (L): -2.748 0.194 0.674 -0.686 0.145 0.874 RESID 54 (L): 0.419 0.018 -0.054 0.141 0.484 0.526 RESID 55 (L): -2.302 0.061 -0.175 -1.181 -0.141 0.259 RESID 56 (I): -0.106 -0.238 -0.667 0.256 -0.213 0.567 RESID 57 (S): -0.084 0.033 -0.468 -0.107 0.310 -0.406 RESID 58 (K): -2.667 -0.064 0.119 -1.247 -2.241 0.070 RESID 59 (I): -3.585 -0.249 0.107 3.895 -2.214 0.106 RESID 60 (V): -5.268 0.281 ----- -0.230 1.910 -0.649 RESID 61 (P): ----- -0.130 ----- 0.268 -0.409 ----- RESID 62 (P): ----- 0.185 -0.752 -1.140 -0.154 ----- RESID 63 (T): -3.161 0.007 0.317 -0.273 2.603 -0.003 RESID 64 (S): -2.001 0.161 -0.007 -2.264 0.117 0.072 RESID 65 (S): 2.645 0.193 0.287 -0.230 0.609 -0.112 RESID 66 (D): -0.697 0.016 -0.788 -1.566 -0.069 -0.355 RESID 67 (S): 0.143 -0.269 ----- 0.463 -0.904 0.073 RESID 68 (P): ----- -0.172 0.085 0.752 -0.985 ----- RESID 69 (S): -4.719 -0.025 -1.455 -1.707 0.829 -0.583 RESID 70 (V): -1.359 -0.293 0.158 1.469 0.668 0.033 RESID 71 (G): 0.140 ----- -0.416 0.826 ----- 0.151 RESID 72 (E): -1.610 -0.124 0.005 0.741 0.132 0.153 RESID 73 (Y): -2.337 -0.323 1.769 0.954 0.422 -0.007 RESID 74 (L): 1.686 0.010 -0.284 0.991 0.251 0.803 RESID 75 (M): -0.611 0.065 -0.173 0.186 0.002 0.548 RESID 76 (F): 1.365 -0.219 -0.866 0.715 0.753 0.829 RESID 77 (T): -1.672 -0.304 -0.608 1.648 -0.576 0.327 RESID 78 (M): -1.882 -0.199 1.291 0.313 0.185 0.398 RESID 79 (V): 2.318 -0.197 -1.101 1.404 -0.117 0.619 RESID 80 (L): 0.268 -0.210 0.939 0.520 -0.173 0.588 RESID 81 (V): 1.187 -0.251 -0.512 0.941 0.425 0.933 RESID 82 (T): -0.135 -0.239 0.083 1.208 -0.327 -0.090 RESID 83 (F): -0.843 -0.164 0.759 0.543 -0.086 1.185 RESID 84 (S): 1.083 -0.336 -1.011 1.646 -0.562 0.445 RESID 85 (I): 1.009 -0.206 -0.233 1.950 1.232 0.561 RESID 86 (V): -2.461 -0.043 -0.496 -0.114 0.015 0.718 RESID 87 (T): 4.514 -0.252 -0.598 1.219 ----- 0.159 RESID 88 (S): -2.529 -0.079 -1.888 0.403 -0.175 -0.350 RESID 89 (V): -3.908 -0.163 ----- 1.455 ----- 0.433 RESID 90 (C): -1.988 0.123 -1.079 -0.312 -0.189 0.177 RESID 91 (V): -1.853 -0.245 -1.757 -1.794 0.131 0.259 RESID 92 (L): -0.312 0.233 0.002 -2.097 -0.828 0.318 RESID 93 (N): 5.239 -0.155 1.241 0.187 -0.636 0.195 RESID 94 (V): -3.502 -0.378 0.959 0.924 -0.615 -0.507 RESID 95 (H): -4.738 -0.128 0.610 -0.390 -1.659 -0.180 RESID 96 (H): 0.565 -0.173 ----- -0.377 -1.596 0.320 RESID 97 (R): ----- -0.224 0.206 -0.042 0.989 ----- RESID 98 (S): -2.180 -0.114 ----- -0.258 -0.974 0.021 RESID 99 (P): ----- -0.005 0.345 -0.693 -0.096 ----- RESID 100 (E): 0.008 -0.182 1.156 0.622 -0.744 0.143 RESID 101 (T): -4.479 -0.218 0.701 1.518 -0.495 -0.319 RESID 102 (H): 2.052 -0.251 0.399 0.371 -1.609 0.597 RESID 103 (T): -1.586 -0.185 1.592 -0.398 0.888 -0.701 RESID 104 (G): 1.561 ----- 1.562 0.114 ----- -0.036 RESID 105 (G): -0.560 ----- 0.240 0.487 ----- -0.080 RESID 106 (G): 0.064 ----- 1.405 0.990 ----- -0.009 RESID 107 (G): 1.157 ----- 1.071 0.058 ----- 0.350 RESID 108 (G): -1.119 ----- -0.128 1.069 ----- -0.325 RESID 109 (I): -0.485 0.122 -0.231 -1.080 0.591 0.027 RESID 110 (D): 1.379 -0.056 -0.842 -0.627 0.698 -0.069 RESID 111 (R): -1.423 -0.162 -1.428 0.213 0.456 -0.533 RESID 112 (L): -0.947 -0.174 -0.251 0.242 -0.261 -0.737 RESID 113 (F): -3.449 -0.141 -0.145 2.172 -0.084 0.507 RESID 114 (L): -1.807 -0.076 -0.034 -0.366 -0.074 -0.259 RESID 115 (W): -3.099 -0.016 -0.153 0.234 -0.371 -0.330 RESID 116 (I): 1.875 -0.283 -0.130 1.258 1.067 0.598 RESID 117 (F): -1.471 0.120 -0.116 0.908 0.606 1.064 RESID 118 (V): 0.665 -0.134 -0.412 1.400 0.363 0.804 RESID 119 (F): -1.627 -0.129 -0.750 0.149 0.774 0.874 RESID 120 (V): -0.226 -0.289 0.473 1.854 -0.053 0.515 RESID 121 (C): -1.839 -0.225 0.958 1.609 -0.354 0.192 RESID 122 (V): 0.006 -0.177 -1.179 -0.031 0.733 -0.092 RESID 123 (F): -3.043 -0.169 0.612 0.476 -0.337 0.531 RESID 124 (G): 0.104 ----- -1.502 0.503 ----- 0.409 RESID 125 (T): -2.098 -0.374 -0.386 0.312 ----- -0.789 RESID 126 (I): 0.401 -0.344 -0.069 3.442 1.341 0.162 RESID 127 (G): -3.841 ----- -0.834 0.555 ----- 0.750 RESID 128 (M): 0.688 -0.257 -0.250 2.838 -0.034 0.330 RESID 129 (F): -4.407 -0.126 -0.179 -0.891 0.071 0.222 RESID 130 (L): -2.014 0.079 -0.110 0.555 0.068 0.072 RESID 131 (Q): -1.128 -0.027 ----- 2.233 -0.504 0.455 RESID 132 (P): ----- -0.048 0.682 2.549 -0.632 ----- RESID 133 (L): -1.134 -0.170 0.665 -0.469 -0.058 -0.549 RESID 134 (F): -2.038 -0.197 -0.034 -0.022 -0.156 0.181 RESID 135 (Q): -2.168 0.108 0.001 -1.420 0.645 -1.146 RESID 136 (E): 0.542 0.126 -0.567 -0.360 1.053 -0.477 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 124 Average Difference: 0.988 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 133 Average Difference: 0.089 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 123 Average Difference: 0.227 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 132 Average Difference: -0.455 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 0.742 ppm Count: 116 Average Difference: -0.086 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 124 Average Difference: -0.190 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.413 0.243 RESID 3 (A): HA 4.206 4.206 4.330 -0.124 RESID 3 (A): C 178.133 178.133 177.520 0.613 RESID 3 (A): CA 53.685 53.685 52.941 0.744 RESID 3 (A): CB 19.083 19.083 18.612 0.471 RESID 3 (A): H 8.402 8.402 8.481 -0.079 RESID 4 (E): N 117.439 117.439 123.501 -6.062 RESID 4 (E): HA 4.129 4.129 4.523 -0.394 RESID 4 (E): C 176.534 176.534 176.626 -0.092 RESID 4 (E): CA 57.424 57.424 56.228 1.196 RESID 4 (E): CB 29.884 29.884 30.503 -0.619 RESID 4 (E): H 8.219 8.219 8.588 -0.369 RESID 5 (E): N 118.815 118.815 118.626 0.189 RESID 5 (E): HA 4.211 4.211 4.136 0.075 RESID 5 (E): C 176.604 176.604 177.633 -1.029 RESID 5 (E): CA 56.951 56.951 58.344 -1.393 RESID 5 (E): CB 29.962 29.962 29.635 0.327 RESID 5 (E): H 7.992 7.992 8.553 -0.561 RESID 6 (E): N 121.446 121.446 121.699 -0.253 RESID 6 (E): HA 4.184 4.184 4.214 -0.030 RESID 6 (E): CA 57.421 57.421 60.451 -3.030 RESID 6 (E): CB 28.983 28.983 28.154 0.829 RESID 6 (E): H 8.148 8.148 8.617 -0.469 RESID 7 (P): HA 4.263 4.263 4.396 -0.133 RESID 7 (P): C 178.717 178.717 177.967 0.750 RESID 7 (P): CA 65.529 65.529 64.916 0.613 RESID 7 (P): CB 31.323 31.323 31.371 -0.048 RESID 8 (L): N 119.642 119.642 117.678 1.964 RESID 8 (L): HA 3.952 3.952 4.325 -0.373 RESID 8 (L): C 177.905 177.905 177.643 0.262 RESID 8 (L): CA 57.931 57.931 55.365 2.566 RESID 8 (L): CB 41.773 41.773 41.211 0.562 RESID 8 (L): H 8.222 8.222 7.625 0.597 RESID 9 (F): N 118.625 118.625 119.862 -1.237 RESID 9 (F): HA 4.172 4.172 4.243 -0.071 RESID 9 (F): C 177.620 177.620 177.088 0.532 RESID 9 (F): CA 61.072 61.072 61.825 -0.753 RESID 9 (F): CB 38.838 38.838 39.398 -0.560 RESID 9 (F): H 8.071 8.071 7.611 0.460 RESID 10 (Y): N 117.829 117.829 119.362 -1.533 RESID 10 (Y): HA 4.190 4.190 4.256 -0.066 RESID 10 (Y): C 177.743 177.743 177.261 0.482 RESID 10 (Y): CA 61.209 61.209 61.291 -0.082 RESID 10 (Y): CB 38.715 38.715 38.661 0.054 RESID 10 (Y): H 8.204 8.204 7.648 0.556 RESID 11 (T): N 115.545 115.545 114.627 0.918 RESID 11 (T): HA 3.875 3.875 3.336 0.539 RESID 11 (T): C 175.937 175.937 176.349 -0.412 RESID 11 (T): CA 67.187 67.187 65.332 1.855 RESID 11 (T): CB 68.579 68.579 68.242 0.337 RESID 11 (T): H 7.934 7.934 7.633 0.301 RESID 12 (I): N 120.096 120.096 120.165 -0.069 RESID 12 (I): HA 3.682 3.682 3.661 0.021 RESID 12 (I): C 175.863 175.863 177.461 -1.598 RESID 12 (I): CA 64.821 64.821 64.944 -0.122 RESID 12 (I): CB 37.956 37.956 37.469 0.486 RESID 12 (I): H 8.172 8.172 7.404 0.768 RESID 13 (N): N 114.444 114.444 117.262 -2.818 RESID 13 (N): HA 4.393 4.393 4.525 -0.132 RESID 13 (N): C 174.880 174.880 176.071 -1.191 RESID 13 (N): CA 55.257 55.257 55.448 -0.191 RESID 13 (N): CB 39.546 39.546 38.561 0.985 RESID 13 (N): H 7.731 7.731 7.467 0.264 RESID 14 (L): N 115.306 115.306 119.791 -4.485 RESID 14 (L): HA 4.346 4.346 4.425 -0.079 RESID 14 (L): C 177.427 177.427 177.889 -0.462 RESID 14 (L): CA 56.370 56.370 56.980 -0.610 RESID 14 (L): CB 41.766 41.766 42.455 -0.689 RESID 14 (L): H 7.381 7.381 7.218 0.163 RESID 15 (I): N 117.935 117.935 119.802 -1.867 RESID 15 (I): HA 3.598 3.598 3.718 -0.120 RESID 15 (I): CA 65.452 65.452 65.256 0.196 RESID 15 (I): CB 37.681 37.681 38.029 -0.348 RESID 15 (I): H 8.135 8.135 7.581 0.554 RESID 17 (P): HA 4.046 4.046 4.327 -0.281 RESID 17 (P): C 177.518 177.518 179.071 -1.553 RESID 17 (P): CA 66.645 66.645 65.674 0.971 RESID 17 (P): CB 30.966 30.966 30.741 0.225 RESID 18 (C): N 113.411 113.411 119.155 -5.744 RESID 18 (C): HA 3.951 3.951 4.313 -0.362 RESID 18 (C): C 177.617 177.617 177.230 0.387 RESID 18 (C): CA 64.488 64.488 62.965 1.523 RESID 18 (C): CB 26.768 26.768 26.632 0.136 RESID 18 (C): H 7.338 7.338 7.729 -0.391 RESID 19 (V): N 121.720 121.720 120.435 1.285 RESID 19 (V): HA 3.521 3.521 3.724 -0.203 RESID 19 (V): C 178.069 178.069 178.477 -0.408 RESID 19 (V): CA 67.065 67.065 66.657 0.408 RESID 19 (V): CB 31.752 31.752 31.202 0.550 RESID 19 (V): H 8.587 8.587 7.991 0.596 RESID 20 (L): N 121.731 121.731 120.369 1.362 RESID 20 (L): HA 4.021 4.021 3.858 0.163 RESID 20 (L): C 177.989 177.989 179.177 -1.188 RESID 20 (L): CA 58.649 58.649 58.248 0.401 RESID 20 (L): CB 41.934 41.934 41.673 0.261 RESID 20 (L): H 8.344 8.344 7.543 0.801 RESID 21 (I): N 117.403 117.403 119.127 -1.724 RESID 21 (I): HA 3.669 3.669 3.693 -0.024 RESID 21 (I): C 176.947 176.947 178.227 -1.280 RESID 21 (I): CA 65.356 65.356 66.212 -0.856 RESID 21 (I): CB 37.918 37.918 37.733 0.185 RESID 21 (I): H 8.371 8.371 8.515 -0.144 RESID 22 (T): N 115.544 115.544 115.349 0.195 RESID 22 (T): HA 3.681 3.681 4.041 -0.360 RESID 22 (T): C 176.073 176.073 176.408 -0.335 RESID 22 (T): CA 68.152 68.152 67.999 0.153 RESID 22 (T): CB 68.428 68.428 68.429 -0.001 RESID 22 (T): H 7.829 7.829 7.556 0.273 RESID 23 (S): N 116.192 116.192 118.044 -1.852 RESID 23 (S): HA 4.023 4.023 4.057 -0.034 RESID 23 (S): C 175.279 175.279 176.621 -1.342 RESID 23 (S): CA 63.884 63.884 62.031 1.853 RESID 23 (S): CB 62.971 62.971 63.142 -0.171 RESID 23 (S): H 8.069 8.069 8.204 -0.135 RESID 24 (L): N 120.855 120.855 121.735 -0.880 RESID 24 (L): HA 3.981 3.981 4.067 -0.086 RESID 24 (L): C 177.542 177.542 178.788 -1.246 RESID 24 (L): CA 58.036 58.036 57.832 0.204 RESID 24 (L): CB 41.941 41.941 41.688 0.253 RESID 24 (L): H 7.858 7.858 8.626 -0.768 RESID 25 (A): N 119.507 119.507 121.324 -1.817 RESID 25 (A): HA 3.940 3.940 4.191 -0.251 RESID 25 (A): C 177.915 177.915 179.602 -1.687 RESID 25 (A): CA 55.612 55.612 54.842 0.770 RESID 25 (A): CB 18.251 18.251 18.464 -0.213 RESID 25 (A): H 8.141 8.141 7.668 0.473 RESID 26 (I): N 115.689 115.689 119.879 -4.190 RESID 26 (I): HA 3.798 3.798 3.633 0.165 RESID 26 (I): C 177.729 177.729 177.998 -0.269 RESID 26 (I): CA 65.340 65.340 65.388 -0.049 RESID 26 (I): CB 37.830 37.830 38.003 -0.173 RESID 26 (I): H 8.012 8.012 7.771 0.241 RESID 27 (L): N 118.567 118.567 119.980 -1.413 RESID 27 (L): HA 4.006 4.006 3.978 0.028 RESID 27 (L): C 178.364 178.364 179.376 -1.012 RESID 27 (L): CA 58.737 58.737 58.257 0.480 RESID 27 (L): CB 41.837 41.837 41.370 0.468 RESID 27 (L): H 8.045 8.045 8.596 -0.551 RESID 28 (V): N 113.720 113.720 119.185 -5.465 RESID 28 (V): HA 3.575 3.575 3.790 -0.215 RESID 28 (V): C 177.809 177.809 178.383 -0.574 RESID 28 (V): CA 66.013 66.013 67.197 -1.184 RESID 28 (V): CB 32.050 32.050 31.540 0.510 RESID 28 (V): H 8.008 8.008 7.689 0.319 RESID 29 (F): N 115.458 115.458 117.892 -2.434 RESID 29 (F): HA 4.209 4.209 4.413 -0.204 RESID 29 (F): C 176.366 176.366 177.600 -1.234 RESID 29 (F): CA 60.858 60.858 61.252 -0.393 RESID 29 (F): CB 39.597 39.597 39.112 0.485 RESID 29 (F): H 7.915 7.915 7.696 0.219 RESID 30 (Y): N 115.649 115.649 118.235 -2.586 RESID 30 (Y): HA 4.241 4.241 4.482 -0.241 RESID 30 (Y): C 175.388 175.388 176.087 -0.699 RESID 30 (Y): CA 59.386 59.386 60.220 -0.834 RESID 30 (Y): CB 39.640 39.640 39.362 0.278 RESID 30 (Y): H 8.002 8.002 8.115 -0.113 RESID 31 (L): N 121.144 121.144 121.298 -0.154 RESID 31 (L): HA 4.448 4.448 4.712 -0.264 RESID 31 (L): CA 54.149 54.149 52.453 1.696 RESID 31 (L): CB 42.336 42.336 43.974 -1.638 RESID 31 (L): H 7.514 7.514 7.684 -0.170 RESID 32 (P): C 176.530 176.530 176.492 0.038 RESID 33 (S): N 115.448 115.448 118.374 -2.926 RESID 33 (S): HA 4.317 4.317 4.601 -0.284 RESID 33 (S): C 174.174 174.174 174.262 -0.088 RESID 33 (S): CA 59.954 59.954 57.434 2.520 RESID 33 (S): H 8.370 8.370 7.856 0.514 RESID 34 (D): N 119.694 119.694 121.146 -1.452 RESID 34 (D): HA 4.585 4.585 4.847 -0.262 RESID 34 (D): C 175.971 175.971 176.026 -0.055 RESID 34 (D): CA 54.442 54.442 54.796 -0.354 RESID 34 (D): CB 41.240 41.240 40.986 0.254 RESID 34 (D): H 8.209 8.209 8.781 -0.572 RESID 35 (C): N 114.872 114.872 117.777 -2.905 RESID 35 (C): HA 4.203 4.203 4.771 -0.568 RESID 35 (C): C 175.147 175.147 175.999 -0.852 RESID 35 (C): CA 61.121 61.121 58.505 2.616 RESID 35 (C): CB 27.886 27.886 28.262 -0.376 RESID 35 (C): H 7.750 7.750 8.039 -0.289 RESID 36 (G): N 110.059 110.059 109.938 0.121 RESID 36 (G): C 174.391 174.391 175.217 -0.826 RESID 36 (G): CA 46.287 46.287 44.736 1.551 RESID 36 (G): H 8.357 8.357 8.060 0.297 RESID 37 (E): N 121.785 121.785 120.303 1.482 RESID 37 (E): HA 4.066 4.066 4.005 0.061 RESID 37 (E): C 176.536 176.536 177.689 -1.153 RESID 37 (E): CA 58.526 58.526 59.079 -0.553 RESID 37 (E): CB 29.730 29.730 29.671 0.059 RESID 37 (E): H 8.359 8.359 8.716 -0.357 RESID 38 (K): N 123.927 123.927 119.025 4.902 RESID 38 (K): HA 4.123 4.123 4.022 0.101 RESID 38 (K): C 177.544 177.544 178.783 -1.239 RESID 38 (K): CA 58.569 58.569 59.611 -1.042 RESID 38 (K): CB 31.677 31.677 31.637 0.040 RESID 38 (K): H 8.226 8.226 8.445 -0.219 RESID 39 (M): N 117.932 117.932 117.496 0.436 RESID 39 (M): HA 4.135 4.135 4.179 -0.044 RESID 39 (M): C 178.602 178.602 178.140 0.462 RESID 39 (M): CA 58.851 58.851 58.801 0.050 RESID 39 (M): CB 32.220 32.220 31.713 0.507 RESID 39 (M): H 8.262 8.262 8.158 0.104 RESID 40 (T): N 117.201 117.201 116.158 1.043 RESID 40 (T): HA 3.673 3.673 4.040 -0.367 RESID 40 (T): C 175.927 175.927 176.778 -0.851 RESID 40 (T): CA 67.352 67.352 66.473 0.879 RESID 40 (T): H 8.341 8.341 7.900 0.441 RESID 41 (L): N 120.040 120.040 123.446 -3.406 RESID 41 (L): HA 4.052 4.052 4.214 -0.162 RESID 41 (L): C 177.809 177.809 178.138 -0.329 RESID 41 (L): CA 58.387 58.387 58.136 0.251 RESID 41 (L): H 8.181 8.181 7.746 0.435 RESID 42 (C): N 117.556 117.556 118.334 -0.778 RESID 42 (C): HA 3.952 3.952 4.064 -0.112 RESID 42 (C): C 176.460 176.460 176.867 -0.407 RESID 42 (C): CA 64.496 64.496 63.384 1.112 RESID 42 (C): CB 26.833 26.833 27.194 -0.361 RESID 42 (C): H 7.949 7.949 7.618 0.331 RESID 43 (I): N 117.336 117.336 119.473 -2.137 RESID 43 (I): HA 3.629 3.629 3.745 -0.116 RESID 43 (I): C 177.256 177.256 177.864 -0.608 RESID 43 (I): CA 65.075 65.075 64.908 0.167 RESID 43 (I): CB 37.944 37.944 37.715 0.229 RESID 43 (I): H 8.347 8.347 7.567 0.780 RESID 44 (S): N 116.243 116.243 117.043 -0.800 RESID 44 (S): HA 4.083 4.083 4.179 -0.096 RESID 44 (S): C 176.305 176.305 176.892 -0.587 RESID 44 (S): CA 63.348 63.348 62.402 0.946 RESID 44 (S): CB 62.954 62.954 63.235 -0.281 RESID 44 (S): H 8.064 8.064 7.900 0.164 RESID 45 (V): N 120.333 120.333 121.863 -1.530 RESID 45 (V): HA 3.516 3.516 3.756 -0.240 RESID 45 (V): C 177.247 177.247 177.940 -0.693 RESID 45 (V): CA 66.938 66.938 66.768 0.170 RESID 45 (V): CB 31.760 31.760 31.756 0.004 RESID 45 (V): H 8.036 8.036 8.339 -0.303 RESID 46 (L): N 119.430 119.430 119.750 -0.320 RESID 46 (L): HA 3.948 3.948 4.010 -0.062 RESID 46 (L): C 180.032 180.032 178.947 1.085 RESID 46 (L): CA 58.526 58.526 58.403 0.123 RESID 46 (L): CB 41.985 41.985 41.827 0.158 RESID 46 (L): H 7.959 7.959 7.406 0.553 RESID 47 (L): N 121.110 121.110 120.046 1.064 RESID 47 (L): HA 3.998 3.998 4.018 -0.020 RESID 47 (L): C 177.985 177.985 178.609 -0.624 RESID 47 (L): CA 58.439 58.439 57.692 0.747 RESID 47 (L): CB 42.046 42.046 41.510 0.536 RESID 47 (L): H 8.695 8.695 7.933 0.762 RESID 48 (A): N 121.251 121.251 121.378 -0.127 RESID 48 (A): HA 3.845 3.845 3.892 -0.047 RESID 48 (A): C 178.834 178.834 179.619 -0.785 RESID 48 (A): CA 55.709 55.709 55.239 0.470 RESID 48 (A): CB 18.133 18.133 17.836 0.297 RESID 48 (A): H 8.272 8.272 7.629 0.643 RESID 49 (L): N 116.290 116.290 119.209 -2.919 RESID 49 (L): HA 3.997 3.997 4.197 -0.200 RESID 49 (L): C 178.068 178.068 178.896 -0.828 RESID 49 (L): CA 58.308 58.308 57.838 0.470 RESID 49 (L): CB 41.946 41.946 42.026 -0.080 RESID 49 (L): H 8.526 8.526 7.771 0.755 RESID 50 (T): N 115.495 115.495 114.330 1.165 RESID 50 (T): HA 3.692 3.692 3.970 -0.278 RESID 50 (T): C 176.061 176.061 176.639 -0.578 RESID 50 (T): CA 68.786 68.786 66.607 2.179 RESID 50 (T): H 7.996 7.996 7.710 0.286 RESID 51 (V): N 119.977 119.977 121.645 -1.668 RESID 51 (V): HA 3.496 3.496 3.597 -0.101 RESID 51 (V): C 177.063 177.063 177.922 -0.859 RESID 51 (V): CA 67.363 67.363 66.172 1.191 RESID 51 (V): CB 31.618 31.618 31.052 0.566 RESID 51 (V): H 8.145 8.145 7.272 0.873 RESID 52 (F): N 118.836 118.836 118.799 0.037 RESID 52 (F): HA 4.102 4.102 4.216 -0.114 RESID 52 (F): C 176.721 176.721 177.985 -1.264 RESID 52 (F): CA 61.639 61.639 61.846 -0.207 RESID 52 (F): CB 39.329 39.329 38.022 1.307 RESID 52 (F): H 8.354 8.354 7.415 0.939 RESID 53 (L): N 117.271 117.271 120.484 -3.213 RESID 53 (L): HA 3.872 3.872 3.947 -0.075 RESID 53 (L): C 179.184 179.184 178.645 0.539 RESID 53 (L): CA 57.857 57.857 58.826 -0.969 RESID 53 (L): CB 41.995 41.995 41.988 0.007 RESID 53 (L): H 8.438 8.438 7.693 0.745 RESID 54 (L): N 119.310 119.310 118.634 0.676 RESID 54 (L): HA 4.007 4.007 3.935 0.072 RESID 54 (L): C 179.224 179.224 179.171 0.053 RESID 54 (L): CA 58.088 58.088 58.285 -0.197 RESID 54 (L): CB 42.029 42.029 41.816 0.213 RESID 54 (L): H 8.147 8.147 7.524 0.623 RESID 55 (L): N 118.400 118.400 120.290 -1.890 RESID 55 (L): HA 4.100 4.100 3.934 0.166 RESID 55 (L): C 178.974 178.974 178.915 0.059 RESID 55 (L): CA 57.861 57.861 58.933 -1.072 RESID 55 (L): CB 41.972 41.972 42.153 -0.181 RESID 55 (L): H 8.096 8.096 7.703 0.393 RESID 56 (I): N 115.919 115.919 116.459 -0.540 RESID 56 (I): HA 3.856 3.856 4.155 -0.299 RESID 56 (I): C 176.763 176.763 177.566 -0.803 RESID 56 (I): CA 63.511 63.511 63.674 -0.163 RESID 56 (I): CB 37.689 37.689 37.947 -0.258 RESID 56 (I): H 8.028 8.028 7.699 0.329 RESID 57 (S): N 114.862 114.862 114.506 0.356 RESID 57 (S): HA 4.178 4.178 4.195 -0.017 RESID 57 (S): C 175.258 175.258 175.873 -0.615 RESID 57 (S): CA 60.946 60.946 60.907 0.039 RESID 57 (S): CB 63.558 63.558 63.383 0.175 RESID 57 (S): H 7.689 7.689 8.231 -0.542 RESID 58 (K): N 118.080 118.080 119.660 -1.580 RESID 58 (K): HA 4.287 4.287 4.338 -0.051 RESID 58 (K): C 176.668 176.668 176.734 -0.066 RESID 58 (K): CA 56.107 56.107 57.590 -1.483 RESID 58 (K): CB 32.064 32.064 34.019 -1.955 RESID 58 (K): H 7.595 7.595 7.481 0.114 RESID 59 (I): N 116.926 116.926 119.290 -2.364 RESID 59 (I): HA 4.034 4.034 4.277 -0.243 RESID 59 (I): C 175.226 175.226 174.678 0.548 RESID 59 (I): CA 62.384 62.384 60.471 1.913 RESID 59 (I): CB 38.073 38.073 41.182 -3.109 RESID 59 (I): H 7.706 7.706 7.503 0.203 RESID 60 (V): N 119.235 119.235 124.458 -5.223 RESID 60 (V): HA 4.326 4.326 4.443 -0.117 RESID 60 (V): CA 59.747 59.747 59.291 0.456 RESID 60 (V): CB 32.266 32.266 32.294 -0.028 RESID 60 (V): H 7.586 7.586 8.215 -0.629 RESID 61 (P): HA 4.644 4.644 4.313 0.331 RESID 61 (P): CA 61.521 61.521 61.651 -0.130 RESID 61 (P): CB 31.136 31.136 29.911 1.225 RESID 62 (P): HA 4.491 4.491 4.268 0.223 RESID 62 (P): C 176.912 176.912 176.472 0.440 RESID 62 (P): CA 63.243 63.243 64.142 -0.899 RESID 62 (P): CB 31.878 31.878 32.082 -0.204 RESID 63 (T): N 111.607 111.607 107.545 4.062 RESID 63 (T): HA 4.447 4.447 3.944 0.503 RESID 63 (T): C 174.725 174.725 175.238 -0.513 RESID 63 (T): CA 61.245 61.245 62.816 -1.571 RESID 63 (T): CB 69.807 69.807 67.391 2.416 RESID 63 (T): H 7.915 7.915 7.930 -0.015 RESID 64 (S): N 116.516 116.516 114.692 1.824 RESID 64 (S): HA 4.411 4.411 4.157 0.254 RESID 64 (S): C 174.580 174.580 175.423 -0.843 RESID 64 (S): CA 58.608 58.608 59.663 -1.055 RESID 64 (S): CB 63.742 63.742 63.203 0.539 RESID 64 (S): H 8.127 8.127 8.092 0.035 RESID 65 (S): N 116.921 116.921 116.893 0.028 RESID 65 (S): HA 4.453 4.453 4.391 0.062 RESID 65 (S): C 174.100 174.100 174.614 -0.514 RESID 65 (S): CA 58.584 58.584 58.396 0.188 RESID 65 (S): CB 63.668 63.668 63.863 -0.195 RESID 65 (S): H 8.169 8.169 8.192 -0.023 RESID 66 (D): N 120.478 120.478 121.504 -1.026 RESID 66 (D): HA 4.624 4.624 4.524 0.100 RESID 66 (D): C 175.730 175.730 176.967 -1.237 RESID 66 (D): CA 54.245 54.245 56.123 -1.878 RESID 66 (D): CB 41.195 41.195 40.894 0.301 RESID 66 (D): H 8.154 8.154 8.699 -0.545 RESID 67 (S): N 115.159 115.159 116.036 -0.877 RESID 67 (S): HA 4.528 4.528 4.694 -0.166 RESID 67 (S): CA 56.493 56.493 56.900 -0.407 RESID 67 (S): CB 63.604 63.604 63.991 -0.387 RESID 67 (S): H 7.930 7.930 7.962 -0.032 RESID 68 (P): HA 4.395 4.395 4.570 -0.175 RESID 68 (P): C 176.652 176.652 175.956 0.696 RESID 68 (P): CA 63.593 63.593 62.747 0.846 RESID 68 (P): CB 31.352 31.352 32.459 -1.107 RESID 69 (S): N 115.859 115.859 112.157 3.702 RESID 69 (S): HA 4.436 4.436 4.646 -0.210 RESID 69 (S): C 174.611 174.611 175.848 -1.237 RESID 69 (S): CA 58.264 58.264 59.966 -1.702 RESID 69 (S): CB 63.919 63.919 63.711 0.208 RESID 69 (S): H 8.256 8.256 8.189 0.067 RESID 70 (V): N 117.241 117.241 121.506 -4.265 RESID 70 (V): HA 3.802 3.802 3.997 -0.195 RESID 70 (V): C 177.772 177.772 178.297 -0.525 RESID 70 (V): CA 66.644 66.644 65.691 0.953 RESID 70 (V): CB 31.896 31.896 30.559 1.337 RESID 70 (V): H 8.211 8.211 8.342 -0.131 RESID 71 (G): N 106.999 106.999 108.532 -1.533 RESID 71 (G): C 175.551 175.551 176.081 -0.530 RESID 71 (G): CA 47.245 47.245 46.525 0.720 RESID 71 (G): H 8.566 8.566 8.359 0.207 RESID 72 (E): N 121.376 121.376 122.356 -0.980 RESID 72 (E): HA 3.889 3.889 3.988 -0.099 RESID 72 (E): C 178.495 178.495 178.680 -0.185 RESID 72 (E): CA 60.118 60.118 60.023 0.095 RESID 72 (E): CB 29.590 29.590 29.547 0.042 RESID 72 (E): H 7.919 7.919 8.586 -0.667 RESID 73 (Y): N 117.643 117.643 120.436 -2.793 RESID 73 (Y): HA 4.062 4.062 4.395 -0.333 RESID 73 (Y): C 179.921 179.921 177.818 2.103 RESID 73 (Y): CA 62.130 62.130 61.673 0.457 RESID 73 (Y): CB 38.917 38.917 38.593 0.324 RESID 73 (Y): H 8.095 8.095 8.461 -0.366 RESID 74 (L): N 121.712 121.712 120.623 1.089 RESID 74 (L): HA 4.063 4.063 3.874 0.189 RESID 74 (L): C 178.385 178.385 178.960 -0.575 RESID 74 (L): CA 58.474 58.474 57.718 0.756 RESID 74 (L): CB 41.938 41.938 41.106 0.832 RESID 74 (L): H 8.615 8.615 7.612 1.003 RESID 75 (M): N 119.087 119.087 118.919 0.168 RESID 75 (M): HA 4.056 4.056 3.889 0.167 RESID 75 (M): C 177.851 177.851 178.254 -0.403 RESID 75 (M): CA 59.166 59.166 59.566 -0.400 RESID 75 (M): CB 32.093 32.093 32.250 -0.157 RESID 75 (M): H 8.362 8.362 7.827 0.535 RESID 76 (F): N 117.788 117.788 117.059 0.729 RESID 76 (F): HA 4.105 4.105 4.094 0.011 RESID 76 (F): C 177.305 177.305 177.918 -0.613 RESID 76 (F): CA 61.376 61.376 61.247 0.129 RESID 76 (F): CB 38.961 38.961 38.202 0.759 RESID 76 (F): H 8.471 8.471 7.609 0.862 RESID 77 (T): N 115.298 115.298 116.085 -0.787 RESID 77 (T): HA 3.673 3.673 3.945 -0.272 RESID 77 (T): C 176.057 176.057 176.552 -0.495 RESID 77 (T): CA 68.423 68.423 66.573 1.850 RESID 77 (T): CB 68.204 68.204 68.548 -0.344 RESID 77 (T): H 8.179 8.179 8.356 -0.177 RESID 78 (M): N 119.204 119.204 121.443 -2.239 RESID 78 (M): HA 4.092 4.092 4.245 -0.153 RESID 78 (M): C 179.421 179.421 178.179 1.242 RESID 78 (M): CA 58.810 58.810 58.711 0.099 RESID 78 (M): CB 32.176 32.176 32.018 0.158 RESID 78 (M): H 8.310 8.310 8.175 0.135 RESID 79 (V): N 122.115 122.115 119.120 2.995 RESID 79 (V): HA 3.492 3.492 3.915 -0.423 RESID 79 (V): C 176.866 176.866 177.782 -0.916 RESID 79 (V): CA 67.374 67.374 65.611 1.763 RESID 79 (V): CB 31.615 31.615 31.600 0.015 RESID 79 (V): H 8.239 8.239 7.669 0.570 RESID 80 (L): N 120.240 120.240 121.276 -1.036 RESID 80 (L): HA 3.939 3.939 4.164 -0.225 RESID 80 (L): C 180.078 180.078 179.615 0.463 RESID 80 (L): CA 58.597 58.597 57.880 0.717 RESID 80 (L): CB 41.941 41.941 41.030 0.911 RESID 80 (L): H 8.058 8.058 7.485 0.573 RESID 81 (V): N 120.008 120.008 119.995 0.013 RESID 81 (V): HA 3.458 3.458 3.723 -0.265 RESID 81 (V): C 177.670 177.670 178.261 -0.591 RESID 81 (V): CA 67.337 67.337 67.266 0.071 RESID 81 (V): CB 31.615 31.615 31.108 0.507 RESID 81 (V): H 8.800 8.800 8.718 0.082 RESID 82 (T): N 116.872 116.872 117.513 -0.641 RESID 82 (T): HA 3.676 3.676 4.019 -0.343 RESID 82 (T): C 176.268 176.268 177.002 -0.734 RESID 82 (T): CA 68.590 68.590 66.877 1.713 RESID 82 (T): CB 68.468 68.468 68.428 0.040 RESID 82 (T): H 8.109 8.109 8.081 0.028 RESID 83 (F): N 119.777 119.777 120.022 -0.245 RESID 83 (F): HA 4.081 4.081 4.375 -0.294 RESID 83 (F): C 178.015 178.015 177.693 0.322 RESID 83 (F): CA 61.612 61.612 61.534 0.078 RESID 83 (F): CB 38.686 38.686 38.619 0.067 RESID 83 (F): H 8.754 8.754 7.952 0.802 RESID 84 (S): N 117.769 117.769 117.046 0.723 RESID 84 (S): HA 4.091 4.091 4.410 -0.319 RESID 84 (S): C 175.899 175.899 176.817 -0.918 RESID 84 (S): CA 63.269 63.269 61.845 1.424 RESID 84 (S): CB 62.962 62.962 63.057 -0.095 RESID 84 (S): H 8.335 8.335 8.097 0.238 RESID 85 (I): N 122.986 122.986 121.827 1.159 RESID 85 (I): HA 3.649 3.649 3.706 -0.057 RESID 85 (I): C 177.778 177.778 177.722 0.056 RESID 85 (I): CA 65.504 65.504 64.618 0.886 RESID 85 (I): CB 38.115 38.115 37.130 0.985 RESID 85 (I): H 8.187 8.187 8.347 -0.160 RESID 86 (V): N 117.289 117.289 119.388 -2.099 RESID 86 (V): HA 3.509 3.509 3.472 0.037 RESID 86 (V): C 177.816 177.816 177.883 -0.067 RESID 86 (V): CA 67.047 67.047 67.521 -0.474 RESID 86 (V): CB 31.597 31.597 31.620 -0.024 RESID 86 (V): H 8.367 8.367 7.562 0.805 RESID 87 (T): N 116.788 116.788 112.658 4.130 RESID 87 (T): HA 3.758 3.758 3.830 -0.072 RESID 87 (T): C 176.095 176.095 177.124 -1.029 RESID 87 (T): CA 67.248 67.248 66.172 1.076 RESID 87 (T): H 8.007 8.007 7.993 0.014 RESID 88 (S): N 116.157 116.157 118.056 -1.899 RESID 88 (S): HA 4.018 4.018 4.217 -0.199 RESID 88 (S): C 174.932 174.932 176.568 -1.636 RESID 88 (S): CA 62.717 62.717 61.691 1.026 RESID 88 (S): CB 62.954 62.954 62.914 0.040 RESID 88 (S): H 7.662 7.662 7.789 -0.127 RESID 89 (V): N 117.956 117.956 121.624 -3.668 RESID 89 (V): HA 3.516 3.516 3.720 -0.204 RESID 89 (V): CA 67.266 67.266 66.004 1.262 RESID 89 (V): H 8.274 8.274 8.284 -0.010 RESID 90 (C): N 116.319 116.319 117.192 -0.873 RESID 90 (C): HA 4.229 4.229 4.044 0.185 RESID 90 (C): C 175.174 175.174 176.127 -0.953 RESID 90 (C): CA 62.618 62.618 63.790 -1.172 RESID 90 (C): CB 26.791 26.791 27.584 -0.793 RESID 90 (C): H 7.654 7.654 7.931 -0.277 RESID 91 (V): N 115.534 115.534 117.858 -2.324 RESID 91 (V): HA 3.626 3.626 3.761 -0.135 RESID 91 (V): C 176.038 176.038 177.224 -1.186 RESID 91 (V): CA 63.608 63.608 65.146 -1.538 RESID 91 (V): CB 31.922 31.922 32.031 -0.109 RESID 91 (V): H 7.760 7.760 7.251 0.509 RESID 92 (L): N 119.713 119.713 119.893 -0.180 RESID 92 (L): HA 4.240 4.240 4.025 0.215 RESID 92 (L): C 176.769 176.769 177.356 -0.587 RESID 92 (L): CA 55.590 55.590 57.222 -1.632 RESID 92 (L): CB 41.932 41.932 42.720 -0.788 RESID 92 (L): H 7.732 7.732 7.480 0.252 RESID 93 (N): N 117.817 117.817 113.109 4.708 RESID 93 (N): HA 4.676 4.676 4.815 -0.139 RESID 93 (N): C 174.955 174.955 173.039 1.916 RESID 93 (N): CA 53.255 53.255 52.848 0.407 RESID 93 (N): CB 39.508 39.508 41.681 -2.173 RESID 93 (N): H 7.916 7.916 7.939 -0.023 RESID 94 (V): N 118.650 118.650 119.618 -0.968 RESID 94 (V): HA 4.024 4.024 4.203 -0.179 RESID 94 (V): C 175.740 175.740 173.901 1.839 RESID 94 (V): CA 62.532 62.532 62.377 0.156 RESID 94 (V): CB 32.632 32.632 34.436 -1.804 RESID 94 (V): H 7.730 7.730 8.285 -0.555 RESID 95 (H): N 121.293 121.293 125.492 -4.199 RESID 95 (H): HA 4.619 4.619 4.883 -0.264 RESID 95 (H): C 174.146 174.146 174.078 0.068 RESID 95 (H): CA 55.582 55.582 56.180 -0.598 RESID 95 (H): CB 29.755 29.755 30.419 -0.664 RESID 95 (H): H 8.341 8.341 8.196 0.145 RESID 96 (H): N 122.728 122.728 123.099 -0.371 RESID 96 (H): HA 4.635 4.635 4.826 -0.191 RESID 96 (H): CA 55.582 55.582 55.546 0.036 RESID 96 (H): CB 29.773 29.773 30.728 -0.955 RESID 96 (H): H 8.333 8.333 8.242 0.091 RESID 97 (R): HA 4.295 4.295 4.620 -0.325 RESID 97 (R): C 175.776 175.776 175.116 0.660 RESID 97 (R): CA 56.230 56.230 55.899 0.331 RESID 97 (R): CB 31.030 31.030 31.463 -0.433 RESID 98 (S): N 118.439 118.439 118.008 0.431 RESID 98 (S): HA 4.736 4.736 4.834 -0.098 RESID 98 (S): CA 56.614 56.614 57.134 -0.520 RESID 98 (S): CB 63.622 63.622 64.194 -0.572 RESID 98 (S): H 8.250 8.250 8.291 -0.041 RESID 99 (P): HA 4.394 4.394 4.512 -0.118 RESID 99 (P): C 176.879 176.879 176.597 0.282 RESID 99 (P): CA 63.697 63.697 64.359 -0.662 RESID 99 (P): CB 32.046 32.046 32.144 -0.098 RESID 100 (E): N 120.297 120.297 118.969 1.328 RESID 100 (E): HA 4.299 4.299 4.543 -0.244 RESID 100 (E): C 176.576 176.576 175.537 1.039 RESID 100 (E): CA 56.467 56.467 55.764 0.703 RESID 100 (E): CB 29.944 29.944 31.909 -1.965 RESID 100 (E): H 8.391 8.391 8.017 0.374 RESID 101 (T): N 114.144 114.144 119.070 -4.926 RESID 101 (T): HA 4.280 4.280 4.280 0.000 RESID 101 (T): C 174.515 174.515 174.804 -0.289 RESID 101 (T): CA 61.975 61.975 62.968 -0.993 RESID 101 (T): CB 69.817 69.817 68.561 1.256 RESID 101 (T): H 7.946 7.946 8.498 -0.552 RESID 102 (H): N 120.429 120.429 126.734 -6.305 RESID 102 (H): HA 4.750 4.750 4.664 0.086 RESID 102 (H): C 174.764 174.764 175.964 -1.200 RESID 102 (H): CA 55.685 55.685 55.849 -0.164 RESID 102 (H): CB 29.245 29.245 31.181 -1.936 RESID 102 (H): H 8.459 8.459 8.465 -0.006 RESID 103 (T): N 114.319 114.319 112.762 1.557 RESID 103 (T): HA 4.345 4.345 4.170 0.175 RESID 103 (T): C 175.087 175.087 174.596 0.491 RESID 103 (T): CA 61.976 61.976 62.722 -0.746 RESID 103 (T): CB 69.831 69.831 69.363 0.468 RESID 103 (T): H 8.068 8.068 8.270 -0.202 RESID 104 (G): N 111.143 111.143 109.404 1.739 RESID 104 (G): C 174.757 174.757 173.716 1.041 RESID 104 (G): CA 45.602 45.602 44.645 0.957 RESID 104 (G): H 8.389 8.389 8.164 0.225 RESID 105 (G): N 108.642 108.642 109.578 -0.936 RESID 105 (G): C 174.892 174.892 175.865 -0.973 RESID 105 (G): CA 45.602 45.602 45.413 0.189 RESID 105 (G): H 8.272 8.272 10.121 -1.849 RESID 106 (G): N 108.820 108.820 108.345 0.475 RESID 106 (G): C 174.886 174.886 174.874 0.012 RESID 106 (G): CA 45.602 45.602 44.350 1.252 RESID 106 (G): H 8.359 8.359 8.263 0.096 RESID 107 (G): N 108.550 108.550 107.321 1.229 RESID 107 (G): C 174.886 174.886 175.320 -0.434 RESID 107 (G): CA 45.602 45.602 44.787 0.815 RESID 107 (G): H 8.338 8.338 7.976 0.362 RESID 108 (G): N 108.519 108.519 114.053 -5.534 RESID 108 (G): C 175.411 175.411 175.696 -0.285 RESID 108 (G): CA 45.807 45.807 45.028 0.779 RESID 108 (G): H 8.336 8.336 8.679 -0.343 RESID 109 (I): N 120.914 120.914 121.172 -0.258 RESID 109 (I): HA 3.976 3.976 3.828 0.148 RESID 109 (I): C 176.019 176.019 175.928 0.091 RESID 109 (I): CA 62.927 62.927 64.611 -1.684 RESID 109 (I): CB 38.073 38.073 37.733 0.340 RESID 109 (I): H 8.233 8.233 8.156 0.077 RESID 110 (D): N 121.149 121.149 121.319 -0.170 RESID 110 (D): HA 4.252 4.252 4.733 -0.481 RESID 110 (D): C 177.648 177.648 178.475 -0.827 RESID 110 (D): CA 56.801 56.801 58.159 -1.358 RESID 110 (D): CB 40.181 40.181 39.944 0.237 RESID 110 (D): H 8.369 8.369 8.689 -0.320 RESID 111 (R): N 119.198 119.198 120.284 -1.086 RESID 111 (R): HA 3.989 3.989 4.267 -0.278 RESID 111 (R): C 177.502 177.502 179.003 -1.501 RESID 111 (R): CA 58.720 58.720 58.288 0.432 RESID 111 (R): CB 30.103 30.103 29.602 0.500 RESID 111 (R): H 7.835 7.835 8.539 -0.704 RESID 112 (L): N 118.935 118.935 120.842 -1.907 RESID 112 (L): HA 4.003 4.003 4.128 -0.125 RESID 112 (L): C 178.356 178.356 178.431 -0.075 RESID 112 (L): CA 58.235 58.235 58.291 -0.056 RESID 112 (L): CB 41.743 41.743 42.112 -0.369 RESID 112 (L): H 7.783 7.783 8.212 -0.429 RESID 113 (F): N 116.117 116.117 119.325 -3.208 RESID 113 (F): HA 4.084 4.084 4.236 -0.152 RESID 113 (F): C 177.092 177.092 177.273 -0.181 RESID 113 (F): CA 62.392 62.392 60.948 1.444 RESID 113 (F): CB 38.891 38.891 39.042 -0.151 RESID 113 (F): H 8.072 8.072 7.934 0.138 RESID 114 (L): N 118.710 118.710 120.958 -2.248 RESID 114 (L): HA 4.001 4.001 3.419 0.582 RESID 114 (L): C 178.210 178.210 178.517 -0.307 RESID 114 (L): CA 58.509 58.509 58.599 -0.090 RESID 114 (L): CB 41.784 41.784 41.853 -0.069 RESID 114 (L): H 7.881 7.881 8.432 -0.551 RESID 115 (W): N 117.801 117.801 120.871 -3.070 RESID 115 (W): HA 4.282 4.282 4.456 -0.174 RESID 115 (W): C 178.536 178.536 178.335 0.201 RESID 115 (W): CA 60.744 60.744 60.526 0.218 RESID 115 (W): CB 29.125 29.125 29.747 -0.622 RESID 115 (W): H 7.925 7.925 7.910 0.015 RESID 116 (I): N 118.212 118.212 119.832 -1.620 RESID 116 (I): HA 3.694 3.694 3.330 0.364 RESID 116 (I): C 177.423 177.423 177.646 -0.223 RESID 116 (I): CA 65.987 65.987 64.908 1.079 RESID 116 (I): CB 38.151 38.151 37.884 0.267 RESID 116 (I): H 8.355 8.355 8.325 0.030 RESID 117 (F): N 119.509 119.509 118.809 0.700 RESID 117 (F): HA 4.094 4.094 4.060 0.034 RESID 117 (F): C 177.389 177.389 177.062 0.327 RESID 117 (F): CA 61.945 61.945 60.705 1.240 RESID 117 (F): CB 38.939 38.939 38.814 0.125 RESID 117 (F): H 8.419 8.419 7.405 1.014 RESID 118 (V): N 118.927 118.927 118.918 0.009 RESID 118 (V): HA 3.510 3.510 3.518 -0.008 RESID 118 (V): C 177.452 177.452 178.303 -0.851 RESID 118 (V): CA 67.440 67.440 66.704 0.736 RESID 118 (V): CB 31.462 31.462 31.276 0.186 RESID 118 (V): H 8.509 8.509 7.499 1.010 RESID 119 (F): N 118.638 118.638 120.298 -1.660 RESID 119 (F): HA 4.040 4.040 4.055 -0.015 RESID 119 (F): C 177.403 177.403 177.494 -0.091 RESID 119 (F): CA 62.603 62.603 62.080 0.523 RESID 119 (F): CB 39.145 39.145 38.662 0.483 RESID 119 (F): H 8.477 8.477 7.949 0.528 RESID 120 (V): N 118.660 118.660 119.422 -0.762 RESID 120 (V): HA 3.467 3.467 3.617 -0.150 RESID 120 (V): C 177.851 177.851 177.362 0.489 RESID 120 (V): CA 67.436 67.436 64.756 2.680 RESID 120 (V): CB 31.659 31.659 31.470 0.189 RESID 120 (V): H 8.705 8.705 7.531 1.174 RESID 121 (C): N 117.055 117.055 119.053 -1.998 RESID 121 (C): HA 3.902 3.902 4.046 -0.144 RESID 121 (C): C 177.629 177.629 176.547 1.082 RESID 121 (C): CA 64.339 64.339 62.102 2.237 RESID 121 (C): CB 26.789 26.789 25.802 0.987 RESID 121 (C): H 7.981 7.981 8.274 -0.293 RESID 122 (V): N 120.422 120.422 121.093 -0.671 RESID 122 (V): HA 3.479 3.479 3.493 -0.014 RESID 122 (V): C 176.923 176.923 177.769 -0.846 RESID 122 (V): CA 67.261 67.261 66.307 0.954 RESID 122 (V): CB 32.126 32.126 31.506 0.620 RESID 122 (V): H 8.487 8.487 7.317 1.170 RESID 123 (F): N 117.927 117.927 119.851 -1.924 RESID 123 (F): HA 4.034 4.034 4.064 -0.030 RESID 123 (F): C 178.151 178.151 177.399 0.752 RESID 123 (F): CA 62.094 62.094 61.579 0.515 RESID 123 (F): CB 38.637 38.637 38.862 -0.225 RESID 123 (F): H 8.630 8.630 7.587 1.043 RESID 124 (G): N 106.539 106.539 106.484 0.055 RESID 124 (G): C 174.290 174.290 175.868 -1.578 RESID 124 (G): CA 47.551 47.551 47.233 0.318 RESID 124 (G): H 8.689 8.689 7.996 0.693 RESID 125 (T): N 117.059 117.059 119.300 -2.241 RESID 125 (T): HA 3.649 3.649 3.966 -0.317 RESID 125 (T): C 176.231 176.231 176.700 -0.469 RESID 125 (T): CA 67.989 67.989 67.069 0.920 RESID 125 (T): H 7.553 7.553 8.114 -0.561 RESID 126 (I): N 119.538 119.538 120.360 -0.822 RESID 126 (I): HA 3.648 3.648 3.613 0.035 RESID 126 (I): C 177.976 177.976 177.727 0.249 RESID 126 (I): CA 65.715 65.715 64.636 1.079 RESID 126 (I): CB 37.830 37.830 37.561 0.269 RESID 126 (I): H 8.003 8.003 7.813 0.190 RESID 127 (G): N 105.404 105.404 106.896 -1.492 RESID 127 (G): C 174.597 174.597 176.064 -1.467 RESID 127 (G): CA 47.569 47.569 47.003 0.566 RESID 127 (G): H 8.438 8.438 7.728 0.710 RESID 128 (M): N 117.893 117.893 119.950 -2.057 RESID 128 (M): HA 4.153 4.153 4.190 -0.037 RESID 128 (M): C 177.815 177.815 178.492 -0.677 RESID 128 (M): CA 58.198 58.198 57.394 0.804 RESID 128 (M): CB 32.113 32.113 31.932 0.181 RESID 128 (M): H 7.821 7.821 7.478 0.343 RESID 129 (F): N 116.018 116.018 119.331 -3.313 RESID 129 (F): HA 4.134 4.134 4.264 -0.130 RESID 129 (F): C 175.863 175.863 176.288 -0.425 RESID 129 (F): CA 59.815 59.815 60.413 -0.598 RESID 129 (F): CB 39.090 39.090 39.106 -0.016 RESID 129 (F): H 7.797 7.797 7.559 0.238 RESID 130 (L): N 115.806 115.806 117.518 -1.712 RESID 130 (L): HA 4.338 4.338 4.126 0.212 RESID 130 (L): C 177.219 177.219 177.498 -0.279 RESID 130 (L): CA 55.467 55.467 55.399 0.068 RESID 130 (L): CB 42.424 42.424 42.272 0.152 RESID 130 (L): H 7.745 7.745 7.586 0.159 RESID 131 (Q): N 118.630 118.630 119.402 -0.772 RESID 131 (Q): HA 4.104 4.104 4.155 -0.051 RESID 131 (Q): CA 60.319 60.319 58.023 2.296 RESID 131 (Q): CB 26.821 26.821 27.325 -0.504 RESID 131 (Q): H 7.808 7.808 7.418 0.390 RESID 132 (P): HA 4.373 4.373 4.376 -0.003 RESID 132 (P): C 177.739 177.739 177.237 0.502 RESID 132 (P): CA 65.383 65.383 62.534 2.849 RESID 132 (P): CB 31.526 31.526 32.204 -0.678 RESID 133 (L): N 115.632 115.632 117.326 -1.694 RESID 133 (L): HA 4.064 4.064 4.186 -0.122 RESID 133 (L): C 176.918 176.918 176.016 0.902 RESID 133 (L): CA 56.401 56.401 56.621 -0.220 RESID 133 (L): CB 41.989 41.989 42.368 -0.379 RESID 133 (L): H 7.689 7.689 8.465 -0.776 RESID 134 (F): N 114.807 114.807 114.545 0.262 RESID 134 (F): HA 4.529 4.529 4.535 -0.006 RESID 134 (F): C 175.245 175.245 174.975 0.270 RESID 134 (F): CA 57.738 57.738 56.857 0.881 RESID 134 (F): CB 39.609 39.609 41.078 -1.469 RESID 134 (F): H 7.679 7.679 7.391 0.288 RESID 135 (Q): N 118.318 118.318 119.855 -1.537 RESID 135 (Q): HA 4.315 4.315 4.096 0.219 RESID 135 (Q): C 175.361 175.361 175.658 -0.297 RESID 135 (Q): CA 56.107 56.107 57.335 -1.228 RESID 135 (Q): CB 29.866 29.866 29.007 0.859 RESID 135 (Q): H 7.651 7.651 8.832 -1.181 RESID 136 (E): N 120.684 120.684 119.809 0.875 RESID 136 (E): HA 4.311 4.311 4.134 0.177 RESID 136 (E): C 175.153 175.153 175.253 -0.100 RESID 136 (E): CA 56.475 56.475 57.145 -0.670 RESID 136 (E): CB 30.232 30.232 28.911 1.321 RESID 136 (E): H 8.109 8.109 8.595 -0.486 N HA C CA CB H RESID 4 (E): -6.062 -0.394 -0.092 1.196 -0.619 -0.369 RESID 5 (E): 0.189 0.075 -1.029 -1.393 0.327 -0.561 RESID 6 (E): -0.253 -0.030 ----- -3.030 0.829 -0.469 RESID 7 (P): ----- -0.133 0.750 0.613 -0.048 ----- RESID 8 (L): 1.964 -0.373 0.262 2.566 0.562 0.597 RESID 9 (F): -1.237 -0.071 0.532 -0.753 -0.560 0.460 RESID 10 (Y): -1.533 -0.066 0.482 -0.082 0.054 0.556 RESID 11 (T): 0.918 0.539 -0.412 1.855 0.337 0.301 RESID 12 (I): -0.069 0.021 -1.598 -0.122 0.486 0.768 RESID 13 (N): -2.818 -0.132 -1.191 -0.191 0.985 0.264 RESID 14 (L): -4.485 -0.079 -0.462 -0.610 -0.689 0.163 RESID 15 (I): -1.867 -0.120 ----- 0.196 -0.348 0.554 RESID 17 (P): ----- -0.281 -1.553 0.971 0.225 ----- RESID 18 (C): -5.744 -0.362 0.387 1.523 0.136 -0.391 RESID 19 (V): 1.285 -0.203 -0.408 0.408 0.550 0.596 RESID 20 (L): 1.362 0.163 -1.188 0.401 0.261 0.801 RESID 21 (I): -1.724 -0.024 -1.280 -0.856 0.185 -0.144 RESID 22 (T): 0.195 -0.360 -0.335 0.153 -0.001 0.273 RESID 23 (S): -1.852 -0.034 -1.342 1.853 -0.171 -0.135 RESID 24 (L): -0.880 -0.086 -1.246 0.204 0.253 -0.768 RESID 25 (A): -1.817 -0.251 -1.687 0.770 -0.213 0.473 RESID 26 (I): -4.190 0.165 -0.269 -0.049 -0.173 0.241 RESID 27 (L): -1.413 0.028 -1.012 0.480 0.468 -0.551 RESID 28 (V): -5.465 -0.215 -0.574 -1.184 0.510 0.319 RESID 29 (F): -2.434 -0.204 -1.234 -0.393 0.485 0.219 RESID 30 (Y): -2.586 -0.241 -0.699 -0.834 0.278 -0.113 RESID 31 (L): -0.154 -0.264 ----- 1.696 -1.638 -0.170 RESID 32 (P): ----- ----- 0.038 ----- ----- ----- RESID 33 (S): -2.926 -0.284 -0.088 2.520 ----- 0.514 RESID 34 (D): -1.452 -0.262 -0.055 -0.354 0.254 -0.572 RESID 35 (C): -2.905 -0.568 -0.852 2.616 -0.376 -0.289 RESID 36 (G): 0.121 ----- -0.826 1.551 ----- 0.297 RESID 37 (E): 1.482 0.061 -1.153 -0.553 0.059 -0.357 RESID 38 (K): 4.902 0.101 -1.239 -1.042 0.040 -0.219 RESID 39 (M): 0.436 -0.044 0.462 0.050 0.507 0.104 RESID 40 (T): 1.043 -0.367 -0.851 0.879 ----- 0.441 RESID 41 (L): -3.406 -0.162 -0.329 0.251 ----- 0.435 RESID 42 (C): -0.778 -0.112 -0.407 1.112 -0.361 0.331 RESID 43 (I): -2.137 -0.116 -0.608 0.167 0.229 0.780 RESID 44 (S): -0.800 -0.096 -0.587 0.946 -0.281 0.164 RESID 45 (V): -1.530 -0.240 -0.693 0.170 0.004 -0.303 RESID 46 (L): -0.320 -0.062 1.085 0.123 0.158 0.553 RESID 47 (L): 1.064 -0.020 -0.624 0.747 0.536 0.762 RESID 48 (A): -0.127 -0.047 -0.785 0.470 0.297 0.643 RESID 49 (L): -2.919 -0.200 -0.828 0.470 -0.080 0.755 RESID 50 (T): 1.165 -0.278 -0.578 2.179 ----- 0.286 RESID 51 (V): -1.668 -0.101 -0.859 1.191 0.566 0.873 RESID 52 (F): 0.037 -0.114 -1.264 -0.207 1.307 0.939 RESID 53 (L): -3.213 -0.075 0.539 -0.969 0.007 0.745 RESID 54 (L): 0.676 0.072 0.053 -0.197 0.213 0.623 RESID 55 (L): -1.890 0.166 0.059 -1.072 -0.181 0.393 RESID 56 (I): -0.540 -0.299 -0.803 -0.163 -0.258 0.329 RESID 57 (S): 0.356 -0.017 -0.615 0.039 0.175 -0.542 RESID 58 (K): -1.580 -0.051 -0.066 -1.483 -1.955 0.114 RESID 59 (I): -2.364 -0.243 0.548 1.913 -3.109 0.203 RESID 60 (V): -5.223 -0.117 ----- 0.456 -0.028 -0.629 RESID 61 (P): ----- 0.331 ----- -0.130 1.225 ----- RESID 62 (P): ----- 0.223 0.440 -0.899 -0.204 ----- RESID 63 (T): 4.062 0.503 -0.513 -1.571 2.416 -0.015 RESID 64 (S): 1.824 0.254 -0.843 -1.055 0.539 0.035 RESID 65 (S): 0.028 0.062 -0.514 0.188 -0.195 -0.023 RESID 66 (D): -1.026 0.100 -1.237 -1.878 0.301 -0.545 RESID 67 (S): -0.877 -0.166 ----- -0.407 -0.387 -0.032 RESID 68 (P): ----- -0.175 0.696 0.846 -1.107 ----- RESID 69 (S): 3.702 -0.210 -1.237 -1.702 0.208 0.067 RESID 70 (V): -4.265 -0.195 -0.525 0.953 1.337 -0.131 RESID 71 (G): -1.533 ----- -0.530 0.720 ----- 0.207 RESID 72 (E): -0.980 -0.099 -0.185 0.095 0.042 -0.667 RESID 73 (Y): -2.793 -0.333 2.103 0.457 0.324 -0.366 RESID 74 (L): 1.089 0.189 -0.575 0.756 0.832 1.003 RESID 75 (M): 0.168 0.167 -0.403 -0.400 -0.157 0.535 RESID 76 (F): 0.729 0.011 -0.613 0.129 0.759 0.862 RESID 77 (T): -0.787 -0.272 -0.495 1.850 -0.344 -0.177 RESID 78 (M): -2.239 -0.153 1.242 0.099 0.158 0.135 RESID 79 (V): 2.995 -0.423 -0.916 1.763 0.015 0.570 RESID 80 (L): -1.036 -0.225 0.463 0.717 0.911 0.573 RESID 81 (V): 0.013 -0.265 -0.591 0.071 0.507 0.082 RESID 82 (T): -0.641 -0.343 -0.734 1.713 0.040 0.028 RESID 83 (F): -0.245 -0.294 0.322 0.078 0.067 0.802 RESID 84 (S): 0.723 -0.319 -0.918 1.424 -0.095 0.238 RESID 85 (I): 1.159 -0.057 0.056 0.886 0.985 -0.160 RESID 86 (V): -2.099 0.037 -0.067 -0.474 -0.024 0.805 RESID 87 (T): 4.130 -0.072 -1.029 1.076 ----- 0.014 RESID 88 (S): -1.899 -0.199 -1.636 1.026 0.040 -0.127 RESID 89 (V): -3.668 -0.204 ----- 1.262 ----- -0.010 RESID 90 (C): -0.873 0.185 -0.953 -1.172 -0.793 -0.277 RESID 91 (V): -2.324 -0.135 -1.186 -1.538 -0.109 0.509 RESID 92 (L): -0.180 0.215 -0.587 -1.632 -0.788 0.252 RESID 93 (N): 4.708 -0.139 1.916 0.407 -2.173 -0.023 RESID 94 (V): -0.968 -0.179 1.839 0.156 -1.804 -0.555 RESID 95 (H): -4.199 -0.264 0.068 -0.598 -0.664 0.145 RESID 96 (H): -0.371 -0.191 ----- 0.036 -0.955 0.091 RESID 97 (R): ----- -0.325 0.660 0.331 -0.433 ----- RESID 98 (S): 0.431 -0.098 ----- -0.520 -0.572 -0.041 RESID 99 (P): ----- -0.118 0.282 -0.662 -0.098 ----- RESID 100 (E): 1.328 -0.244 1.039 0.703 -1.965 0.374 RESID 101 (T): -4.926 0.000 -0.289 -0.993 1.256 -0.552 RESID 102 (H): -6.305 0.086 -1.200 -0.164 -1.936 -0.006 RESID 103 (T): 1.557 0.175 0.491 -0.746 0.468 -0.202 RESID 104 (G): 1.739 ----- 1.041 0.957 ----- 0.225 RESID 105 (G): -0.936 ----- -0.973 0.189 ----- -1.849 RESID 106 (G): 0.475 ----- 0.012 1.252 ----- 0.096 RESID 107 (G): 1.229 ----- -0.434 0.815 ----- 0.362 RESID 108 (G): -5.534 ----- -0.285 0.779 ----- -0.343 RESID 109 (I): -0.258 0.148 0.091 -1.684 0.340 0.077 RESID 110 (D): -0.170 -0.481 -0.827 -1.358 0.237 -0.320 RESID 111 (R): -1.086 -0.278 -1.501 0.432 0.500 -0.704 RESID 112 (L): -1.907 -0.125 -0.075 -0.056 -0.369 -0.429 RESID 113 (F): -3.208 -0.152 -0.181 1.444 -0.151 0.138 RESID 114 (L): -2.248 0.582 -0.307 -0.090 -0.069 -0.551 RESID 115 (W): -3.070 -0.174 0.201 0.218 -0.622 0.015 RESID 116 (I): -1.620 0.364 -0.223 1.079 0.267 0.030 RESID 117 (F): 0.700 0.034 0.327 1.240 0.125 1.014 RESID 118 (V): 0.009 -0.008 -0.851 0.736 0.186 1.010 RESID 119 (F): -1.660 -0.015 -0.091 0.523 0.483 0.528 RESID 120 (V): -0.762 -0.150 0.489 2.680 0.189 1.174 RESID 121 (C): -1.998 -0.144 1.082 2.237 0.987 -0.293 RESID 122 (V): -0.671 -0.014 -0.846 0.954 0.620 1.170 RESID 123 (F): -1.924 -0.030 0.752 0.515 -0.225 1.043 RESID 124 (G): 0.055 ----- -1.578 0.318 ----- 0.693 RESID 125 (T): -2.241 -0.317 -0.469 0.920 ----- -0.561 RESID 126 (I): -0.822 0.035 0.249 1.079 0.269 0.190 RESID 127 (G): -1.492 ----- -1.467 0.566 ----- 0.710 RESID 128 (M): -2.057 -0.037 -0.677 0.804 0.181 0.343 RESID 129 (F): -3.313 -0.130 -0.425 -0.598 -0.016 0.238 RESID 130 (L): -1.712 0.212 -0.279 0.068 0.152 0.159 RESID 131 (Q): -0.772 -0.051 ----- 2.296 -0.504 0.390 RESID 132 (P): ----- -0.003 0.502 2.849 -0.678 ----- RESID 133 (L): -1.694 -0.122 0.902 -0.220 -0.379 -0.776 RESID 134 (F): 0.262 -0.006 0.270 0.881 -1.469 0.288 RESID 135 (Q): -1.537 0.219 -0.297 -1.228 0.859 -1.181 RESID 136 (E): 0.875 0.177 -0.100 -0.670 1.321 -0.486 DATA CS_STAT_INFO N RMS: 2.321 ppm Count: 124 Average Difference: 0.950 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 133 Average Difference: 0.077 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 123 Average Difference: 0.309 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 132 Average Difference: -0.296 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.768 ppm Count: 116 Average Difference: -0.005 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 124 Average Difference: -0.129 +/- 0.512 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 123.957 0.699 RESID 3 (A): HA 4.206 4.206 4.438 -0.232 RESID 3 (A): C 178.133 178.133 176.905 1.228 RESID 3 (A): CA 53.685 53.685 52.736 0.949 RESID 3 (A): CB 19.083 19.083 19.472 -0.389 RESID 3 (A): H 8.402 8.402 8.609 -0.207 RESID 4 (E): N 117.439 117.439 119.931 -2.492 RESID 4 (E): HA 4.129 4.129 4.366 -0.237 RESID 4 (E): C 176.534 176.534 175.041 1.493 RESID 4 (E): CA 57.424 57.424 56.321 1.103 RESID 4 (E): CB 29.884 29.884 30.142 -0.258 RESID 4 (E): H 8.219 8.219 8.712 -0.493 RESID 5 (E): N 118.815 118.815 118.951 -0.136 RESID 5 (E): HA 4.211 4.211 4.590 -0.379 RESID 5 (E): C 176.604 176.604 175.441 1.163 RESID 5 (E): CA 56.951 56.951 56.137 0.814 RESID 5 (E): CB 29.962 29.962 29.490 0.472 RESID 5 (E): H 7.992 7.992 8.298 -0.306 RESID 6 (E): N 121.446 121.446 124.761 -3.315 RESID 6 (E): HA 4.184 4.184 4.398 -0.214 RESID 6 (E): CA 57.421 57.421 57.711 -0.290 RESID 6 (E): CB 28.983 28.983 29.085 -0.102 RESID 6 (E): H 8.148 8.148 8.693 -0.545 RESID 7 (P): HA 4.263 4.263 4.469 -0.206 RESID 7 (P): C 178.717 178.717 178.340 0.377 RESID 7 (P): CA 65.529 65.529 65.166 0.363 RESID 7 (P): CB 31.323 31.323 31.555 -0.233 RESID 8 (L): N 119.642 119.642 118.802 0.840 RESID 8 (L): HA 3.952 3.952 4.291 -0.339 RESID 8 (L): C 177.905 177.905 177.760 0.145 RESID 8 (L): CA 57.931 57.931 56.157 1.774 RESID 8 (L): CB 41.773 41.773 41.983 -0.210 RESID 8 (L): H 8.222 8.222 7.811 0.411 RESID 9 (F): N 118.625 118.625 119.929 -1.304 RESID 9 (F): HA 4.172 4.172 4.207 -0.035 RESID 9 (F): C 177.620 177.620 176.344 1.276 RESID 9 (F): CA 61.072 61.072 60.427 0.645 RESID 9 (F): CB 38.838 38.838 39.026 -0.188 RESID 9 (F): H 8.071 8.071 7.786 0.285 RESID 10 (Y): N 117.829 117.829 119.270 -1.441 RESID 10 (Y): HA 4.190 4.190 3.888 0.302 RESID 10 (Y): C 177.743 177.743 177.172 0.571 RESID 10 (Y): CA 61.209 61.209 61.911 -0.702 RESID 10 (Y): CB 38.715 38.715 38.841 -0.126 RESID 10 (Y): H 8.204 8.204 7.621 0.583 RESID 11 (T): N 115.545 115.545 114.702 0.843 RESID 11 (T): HA 3.875 3.875 3.873 0.002 RESID 11 (T): C 175.937 175.937 176.769 -0.832 RESID 11 (T): CA 67.187 67.187 65.625 1.562 RESID 11 (T): CB 68.579 68.579 68.412 0.167 RESID 11 (T): H 7.934 7.934 8.001 -0.067 RESID 12 (I): N 120.096 120.096 120.112 -0.016 RESID 12 (I): HA 3.682 3.682 3.676 0.006 RESID 12 (I): C 175.863 175.863 177.764 -1.901 RESID 12 (I): CA 64.821 64.821 64.929 -0.108 RESID 12 (I): CB 37.956 37.956 37.184 0.772 RESID 12 (I): H 8.172 8.172 7.959 0.213 RESID 13 (N): N 114.444 114.444 117.024 -2.580 RESID 13 (N): HA 4.393 4.393 4.422 -0.029 RESID 13 (N): C 174.880 174.880 176.345 -1.465 RESID 13 (N): CA 55.257 55.257 55.414 -0.158 RESID 13 (N): CB 39.546 39.546 38.087 1.459 RESID 13 (N): H 7.731 7.731 7.466 0.265 RESID 14 (L): N 115.306 115.306 118.602 -3.296 RESID 14 (L): HA 4.346 4.346 3.949 0.397 RESID 14 (L): C 177.427 177.427 177.324 0.103 RESID 14 (L): CA 56.370 56.370 56.184 0.186 RESID 14 (L): CB 41.766 41.766 42.356 -0.590 RESID 14 (L): H 7.381 7.381 7.265 0.116 RESID 15 (I): N 117.935 117.935 119.641 -1.706 RESID 15 (I): HA 3.598 3.598 3.576 0.022 RESID 15 (I): CA 65.452 65.452 64.552 0.900 RESID 15 (I): CB 37.681 37.681 37.974 -0.293 RESID 15 (I): H 8.135 8.135 7.339 0.796 RESID 17 (P): HA 4.046 4.046 4.353 -0.307 RESID 17 (P): C 177.518 177.518 178.994 -1.476 RESID 17 (P): CA 66.645 66.645 65.561 1.085 RESID 17 (P): CB 30.966 30.966 31.004 -0.038 RESID 18 (C): N 113.411 113.411 118.217 -4.806 RESID 18 (C): HA 3.951 3.951 4.038 -0.087 RESID 18 (C): C 177.617 177.617 177.173 0.444 RESID 18 (C): CA 64.488 64.488 63.761 0.727 RESID 18 (C): CB 26.768 26.768 27.063 -0.295 RESID 18 (C): H 7.338 7.338 7.422 -0.084 RESID 19 (V): N 121.720 121.720 118.017 3.703 RESID 19 (V): HA 3.521 3.521 3.748 -0.227 RESID 19 (V): C 178.069 178.069 178.287 -0.218 RESID 19 (V): CA 67.065 67.065 65.938 1.127 RESID 19 (V): CB 31.752 31.752 30.828 0.924 RESID 19 (V): H 8.587 8.587 7.734 0.853 RESID 20 (L): N 121.731 121.731 122.291 -0.560 RESID 20 (L): HA 4.021 4.021 3.962 0.059 RESID 20 (L): C 177.989 177.989 178.759 -0.770 RESID 20 (L): CA 58.649 58.649 58.320 0.329 RESID 20 (L): CB 41.934 41.934 42.008 -0.074 RESID 20 (L): H 8.344 8.344 7.296 1.048 RESID 21 (I): N 117.403 117.403 118.600 -1.197 RESID 21 (I): HA 3.669 3.669 3.629 0.040 RESID 21 (I): C 176.947 176.947 177.748 -0.801 RESID 21 (I): CA 65.356 65.356 65.687 -0.331 RESID 21 (I): CB 37.918 37.918 37.975 -0.057 RESID 21 (I): H 8.371 8.371 8.570 -0.199 RESID 22 (T): N 115.544 115.544 115.247 0.297 RESID 22 (T): HA 3.681 3.681 3.920 -0.239 RESID 22 (T): C 176.073 176.073 176.663 -0.590 RESID 22 (T): CA 68.152 68.152 67.542 0.610 RESID 22 (T): CB 68.428 68.428 68.422 0.006 RESID 22 (T): H 7.829 7.829 7.727 0.102 RESID 23 (S): N 116.192 116.192 117.976 -1.784 RESID 23 (S): HA 4.023 4.023 4.054 -0.031 RESID 23 (S): C 175.279 175.279 176.461 -1.182 RESID 23 (S): CA 63.884 63.884 61.749 2.135 RESID 23 (S): CB 62.971 62.971 63.102 -0.132 RESID 23 (S): H 8.069 8.069 7.869 0.200 RESID 24 (L): N 120.855 120.855 123.204 -2.349 RESID 24 (L): HA 3.981 3.981 4.002 -0.021 RESID 24 (L): C 177.542 177.542 178.397 -0.855 RESID 24 (L): CA 58.036 58.036 58.179 -0.144 RESID 24 (L): CB 41.941 41.941 41.832 0.109 RESID 24 (L): H 7.858 7.858 7.600 0.258 RESID 25 (A): N 119.507 119.507 121.262 -1.755 RESID 25 (A): HA 3.940 3.940 4.120 -0.180 RESID 25 (A): C 177.915 177.915 180.138 -2.223 RESID 25 (A): CA 55.612 55.612 55.067 0.545 RESID 25 (A): CB 18.251 18.251 18.249 0.002 RESID 25 (A): H 8.141 8.141 7.734 0.407 RESID 26 (I): N 115.689 115.689 119.485 -3.796 RESID 26 (I): HA 3.798 3.798 3.914 -0.116 RESID 26 (I): C 177.729 177.729 177.971 -0.242 RESID 26 (I): CA 65.340 65.340 65.287 0.053 RESID 26 (I): CB 37.830 37.830 38.280 -0.450 RESID 26 (I): H 8.012 8.012 7.744 0.268 RESID 27 (L): N 118.567 118.567 120.981 -2.414 RESID 27 (L): HA 4.006 4.006 4.011 -0.005 RESID 27 (L): C 178.364 178.364 179.195 -0.831 RESID 27 (L): CA 58.737 58.737 58.798 -0.061 RESID 27 (L): CB 41.837 41.837 42.062 -0.225 RESID 27 (L): H 8.045 8.045 8.492 -0.447 RESID 28 (V): N 113.720 113.720 118.283 -4.563 RESID 28 (V): HA 3.575 3.575 3.690 -0.115 RESID 28 (V): C 177.809 177.809 177.881 -0.072 RESID 28 (V): CA 66.013 66.013 66.284 -0.271 RESID 28 (V): CB 32.050 32.050 31.880 0.170 RESID 28 (V): H 8.008 8.008 8.003 0.005 RESID 29 (F): N 115.458 115.458 118.626 -3.168 RESID 29 (F): HA 4.209 4.209 4.142 0.067 RESID 29 (F): C 176.366 176.366 176.636 -0.270 RESID 29 (F): CA 60.858 60.858 61.481 -0.623 RESID 29 (F): CB 39.597 39.597 39.179 0.418 RESID 29 (F): H 7.915 7.915 7.592 0.323 RESID 30 (Y): N 115.649 115.649 115.399 0.250 RESID 30 (Y): HA 4.241 4.241 4.517 -0.276 RESID 30 (Y): C 175.388 175.388 175.829 -0.441 RESID 30 (Y): CA 59.386 59.386 60.644 -1.258 RESID 30 (Y): CB 39.640 39.640 39.547 0.093 RESID 30 (Y): H 8.002 8.002 7.770 0.232 RESID 31 (L): N 121.144 121.144 119.711 1.433 RESID 31 (L): HA 4.448 4.448 4.760 -0.312 RESID 31 (L): CA 54.149 54.149 52.678 1.471 RESID 31 (L): CB 42.336 42.336 43.664 -1.328 RESID 31 (L): H 7.514 7.514 7.588 -0.074 RESID 32 (P): C 176.530 176.530 176.282 0.248 RESID 33 (S): N 115.448 115.448 113.097 2.351 RESID 33 (S): HA 4.317 4.317 4.648 -0.331 RESID 33 (S): C 174.174 174.174 174.824 -0.650 RESID 33 (S): CA 59.954 59.954 57.110 2.844 RESID 33 (S): H 8.370 8.370 8.031 0.339 RESID 34 (D): N 119.694 119.694 122.511 -2.817 RESID 34 (D): HA 4.585 4.585 4.783 -0.198 RESID 34 (D): C 175.971 175.971 176.573 -0.602 RESID 34 (D): CA 54.442 54.442 55.522 -1.080 RESID 34 (D): CB 41.240 41.240 40.950 0.290 RESID 34 (D): H 8.209 8.209 8.815 -0.606 RESID 35 (C): N 114.872 114.872 118.093 -3.221 RESID 35 (C): HA 4.203 4.203 4.423 -0.220 RESID 35 (C): C 175.147 175.147 175.379 -0.232 RESID 35 (C): CA 61.121 61.121 60.137 0.984 RESID 35 (C): CB 27.886 27.886 28.549 -0.663 RESID 35 (C): H 7.750 7.750 7.969 -0.219 RESID 36 (G): N 110.059 110.059 110.288 -0.229 RESID 36 (G): C 174.391 174.391 174.876 -0.485 RESID 36 (G): CA 46.287 46.287 45.374 0.913 RESID 36 (G): H 8.357 8.357 7.612 0.745 RESID 37 (E): N 121.785 121.785 119.507 2.278 RESID 37 (E): HA 4.066 4.066 3.919 0.147 RESID 37 (E): C 176.536 176.536 177.971 -1.435 RESID 37 (E): CA 58.526 58.526 59.494 -0.968 RESID 37 (E): CB 29.730 29.730 29.701 0.029 RESID 37 (E): H 8.359 8.359 7.892 0.467 RESID 38 (K): N 123.927 123.927 118.635 5.292 RESID 38 (K): HA 4.123 4.123 4.095 0.028 RESID 38 (K): C 177.544 177.544 178.559 -1.015 RESID 38 (K): CA 58.569 58.569 58.736 -0.168 RESID 38 (K): CB 31.677 31.677 31.881 -0.204 RESID 38 (K): H 8.226 8.226 8.220 0.006 RESID 39 (M): N 117.932 117.932 118.940 -1.008 RESID 39 (M): HA 4.135 4.135 4.132 0.003 RESID 39 (M): C 178.602 178.602 177.972 0.630 RESID 39 (M): CA 58.851 58.851 59.465 -0.614 RESID 39 (M): CB 32.220 32.220 32.490 -0.270 RESID 39 (M): H 8.262 8.262 7.408 0.854 RESID 40 (T): N 117.201 117.201 114.930 2.271 RESID 40 (T): HA 3.673 3.673 3.981 -0.308 RESID 40 (T): C 175.927 175.927 176.959 -1.032 RESID 40 (T): CA 67.352 67.352 65.681 1.671 RESID 40 (T): H 8.341 8.341 7.604 0.737 RESID 41 (L): N 120.040 120.040 122.199 -2.159 RESID 41 (L): HA 4.052 4.052 4.155 -0.103 RESID 41 (L): C 177.809 177.809 178.164 -0.355 RESID 41 (L): CA 58.387 58.387 57.704 0.683 RESID 41 (L): H 8.181 8.181 7.589 0.592 RESID 42 (C): N 117.556 117.556 119.100 -1.544 RESID 42 (C): HA 3.952 3.952 3.966 -0.014 RESID 42 (C): C 176.460 176.460 177.119 -0.659 RESID 42 (C): CA 64.496 64.496 63.441 1.054 RESID 42 (C): CB 26.833 26.833 27.316 -0.483 RESID 42 (C): H 7.949 7.949 7.883 0.066 RESID 43 (I): N 117.336 117.336 120.039 -2.703 RESID 43 (I): HA 3.629 3.629 3.666 -0.037 RESID 43 (I): C 177.256 177.256 177.760 -0.504 RESID 43 (I): CA 65.075 65.075 65.365 -0.290 RESID 43 (I): CB 37.944 37.944 37.753 0.191 RESID 43 (I): H 8.347 8.347 7.675 0.672 RESID 44 (S): N 116.243 116.243 116.188 0.055 RESID 44 (S): HA 4.083 4.083 4.248 -0.165 RESID 44 (S): C 176.305 176.305 176.383 -0.078 RESID 44 (S): CA 63.348 63.348 62.332 1.016 RESID 44 (S): CB 62.954 62.954 62.705 0.249 RESID 44 (S): H 8.064 8.064 7.359 0.705 RESID 45 (V): N 120.333 120.333 122.490 -2.157 RESID 45 (V): HA 3.516 3.516 3.623 -0.107 RESID 45 (V): C 177.247 177.247 177.604 -0.357 RESID 45 (V): CA 66.938 66.938 67.076 -0.137 RESID 45 (V): CB 31.760 31.760 31.754 0.006 RESID 45 (V): H 8.036 8.036 8.574 -0.538 RESID 46 (L): N 119.430 119.430 119.897 -0.467 RESID 46 (L): HA 3.948 3.948 4.010 -0.062 RESID 46 (L): C 180.032 180.032 178.708 1.324 RESID 46 (L): CA 58.526 58.526 58.068 0.458 RESID 46 (L): CB 41.985 41.985 42.024 -0.039 RESID 46 (L): H 7.959 7.959 7.600 0.359 RESID 47 (L): N 121.110 121.110 120.091 1.019 RESID 47 (L): HA 3.998 3.998 3.875 0.123 RESID 47 (L): C 177.985 177.985 178.408 -0.423 RESID 47 (L): CA 58.439 58.439 58.197 0.242 RESID 47 (L): CB 42.046 42.046 41.797 0.249 RESID 47 (L): H 8.695 8.695 7.523 1.172 RESID 48 (A): N 121.251 121.251 122.125 -0.874 RESID 48 (A): HA 3.845 3.845 4.019 -0.174 RESID 48 (A): C 178.834 178.834 179.808 -0.974 RESID 48 (A): CA 55.709 55.709 55.393 0.316 RESID 48 (A): CB 18.133 18.133 18.223 -0.090 RESID 48 (A): H 8.272 8.272 8.443 -0.171 RESID 49 (L): N 116.290 116.290 118.113 -1.823 RESID 49 (L): HA 3.997 3.997 4.188 -0.191 RESID 49 (L): C 178.068 178.068 179.437 -1.369 RESID 49 (L): CA 58.308 58.308 57.841 0.467 RESID 49 (L): CB 41.946 41.946 40.974 0.973 RESID 49 (L): H 8.526 8.526 8.012 0.514 RESID 50 (T): N 115.495 115.495 116.396 -0.901 RESID 50 (T): HA 3.692 3.692 4.013 -0.321 RESID 50 (T): C 176.061 176.061 176.734 -0.673 RESID 50 (T): CA 68.786 68.786 67.415 1.371 RESID 50 (T): H 7.996 7.996 8.052 -0.056 RESID 51 (V): N 119.977 119.977 121.850 -1.873 RESID 51 (V): HA 3.496 3.496 3.649 -0.153 RESID 51 (V): C 177.063 177.063 177.928 -0.865 RESID 51 (V): CA 67.363 67.363 66.375 0.988 RESID 51 (V): CB 31.618 31.618 31.024 0.594 RESID 51 (V): H 8.145 8.145 8.450 -0.305 RESID 52 (F): N 118.836 118.836 118.147 0.689 RESID 52 (F): HA 4.102 4.102 4.215 -0.113 RESID 52 (F): C 176.721 176.721 177.871 -1.150 RESID 52 (F): CA 61.639 61.639 62.400 -0.761 RESID 52 (F): CB 39.329 39.329 38.595 0.734 RESID 52 (F): H 8.354 8.354 7.657 0.697 RESID 53 (L): N 117.271 117.271 120.572 -3.301 RESID 53 (L): HA 3.872 3.872 4.018 -0.146 RESID 53 (L): C 179.184 179.184 178.779 0.405 RESID 53 (L): CA 57.857 57.857 58.239 -0.382 RESID 53 (L): CB 41.995 41.995 41.930 0.065 RESID 53 (L): H 8.438 8.438 8.337 0.101 RESID 54 (L): N 119.310 119.310 119.419 -0.109 RESID 54 (L): HA 4.007 4.007 4.064 -0.057 RESID 54 (L): C 179.224 179.224 178.802 0.422 RESID 54 (L): CA 58.088 58.088 57.891 0.197 RESID 54 (L): CB 42.029 42.029 41.554 0.475 RESID 54 (L): H 8.147 8.147 7.849 0.298 RESID 55 (L): N 118.400 118.400 120.777 -2.377 RESID 55 (L): HA 4.100 4.100 3.865 0.235 RESID 55 (L): C 178.974 178.974 179.062 -0.088 RESID 55 (L): CA 57.861 57.861 58.737 -0.876 RESID 55 (L): CB 41.972 41.972 42.027 -0.055 RESID 55 (L): H 8.096 8.096 7.475 0.621 RESID 56 (I): N 115.919 115.919 117.743 -1.824 RESID 56 (I): HA 3.856 3.856 3.602 0.254 RESID 56 (I): C 176.763 176.763 178.148 -1.385 RESID 56 (I): CA 63.511 63.511 65.044 -1.534 RESID 56 (I): CB 37.689 37.689 37.730 -0.041 RESID 56 (I): H 8.028 8.028 7.900 0.128 RESID 57 (S): N 114.862 114.862 114.275 0.587 RESID 57 (S): HA 4.178 4.178 4.213 -0.035 RESID 57 (S): C 175.258 175.258 175.777 -0.519 RESID 57 (S): CA 60.946 60.946 61.054 -0.108 RESID 57 (S): CB 63.558 63.558 63.303 0.255 RESID 57 (S): H 7.689 7.689 7.638 0.051 RESID 58 (K): N 118.080 118.080 120.854 -2.774 RESID 58 (K): HA 4.287 4.287 4.187 0.100 RESID 58 (K): C 176.668 176.668 176.720 -0.052 RESID 58 (K): CA 56.107 56.107 57.348 -1.241 RESID 58 (K): CB 32.064 32.064 33.193 -1.129 RESID 58 (K): H 7.595 7.595 7.496 0.099 RESID 59 (I): N 116.926 116.926 117.733 -0.807 RESID 59 (I): HA 4.034 4.034 3.851 0.183 RESID 59 (I): C 175.226 175.226 174.914 0.312 RESID 59 (I): CA 62.384 62.384 61.919 0.465 RESID 59 (I): CB 38.073 38.073 37.446 0.627 RESID 59 (I): H 7.706 7.706 7.488 0.218 RESID 60 (V): N 119.235 119.235 122.678 -3.443 RESID 60 (V): HA 4.326 4.326 4.578 -0.252 RESID 60 (V): CA 59.747 59.747 59.131 0.616 RESID 60 (V): CB 32.266 32.266 31.961 0.305 RESID 60 (V): H 7.586 7.586 7.895 -0.309 RESID 61 (P): HA 4.644 4.644 4.674 -0.030 RESID 61 (P): CA 61.521 61.521 61.727 -0.206 RESID 61 (P): CB 31.136 31.136 31.308 -0.172 RESID 62 (P): HA 4.491 4.491 4.422 0.069 RESID 62 (P): C 176.912 176.912 177.186 -0.274 RESID 62 (P): CA 63.243 63.243 64.474 -1.231 RESID 62 (P): CB 31.878 31.878 32.138 -0.260 RESID 63 (T): N 111.607 111.607 110.039 1.568 RESID 63 (T): HA 4.447 4.447 4.350 0.097 RESID 63 (T): C 174.725 174.725 173.467 1.258 RESID 63 (T): CA 61.245 61.245 62.809 -1.565 RESID 63 (T): CB 69.807 69.807 68.821 0.986 RESID 63 (T): H 7.915 7.915 7.823 0.092 RESID 64 (S): N 116.516 116.516 118.336 -1.820 RESID 64 (S): HA 4.411 4.411 4.676 -0.265 RESID 64 (S): C 174.580 174.580 173.634 0.946 RESID 64 (S): CA 58.608 58.608 58.104 0.504 RESID 64 (S): CB 63.742 63.742 64.636 -0.894 RESID 64 (S): H 8.127 8.127 8.154 -0.027 RESID 65 (S): N 116.921 116.921 119.517 -2.596 RESID 65 (S): HA 4.453 4.453 4.703 -0.250 RESID 65 (S): C 174.100 174.100 173.856 0.244 RESID 65 (S): CA 58.584 58.584 58.074 0.510 RESID 65 (S): CB 63.668 63.668 64.418 -0.750 RESID 65 (S): H 8.169 8.169 8.385 -0.216 RESID 66 (D): N 120.478 120.478 120.279 0.199 RESID 66 (D): HA 4.624 4.624 4.724 -0.100 RESID 66 (D): C 175.730 175.730 175.001 0.729 RESID 66 (D): CA 54.245 54.245 55.168 -0.923 RESID 66 (D): CB 41.195 41.195 41.184 0.012 RESID 66 (D): H 8.154 8.154 8.732 -0.578 RESID 67 (S): N 115.159 115.159 116.248 -1.089 RESID 67 (S): HA 4.528 4.528 4.846 -0.318 RESID 67 (S): CA 56.493 56.493 57.078 -0.585 RESID 67 (S): CB 63.604 63.604 64.284 -0.680 RESID 67 (S): H 7.930 7.930 8.201 -0.271 RESID 68 (P): HA 4.395 4.395 4.613 -0.218 RESID 68 (P): C 176.652 176.652 176.482 0.170 RESID 68 (P): CA 63.593 63.593 62.889 0.704 RESID 68 (P): CB 31.352 31.352 32.545 -1.193 RESID 69 (S): N 115.859 115.859 116.710 -0.851 RESID 69 (S): HA 4.436 4.436 4.514 -0.078 RESID 69 (S): C 174.611 174.611 175.933 -1.322 RESID 69 (S): CA 58.264 58.264 58.045 0.219 RESID 69 (S): CB 63.919 63.919 63.626 0.293 RESID 69 (S): H 8.256 8.256 8.519 -0.263 RESID 70 (V): N 117.241 117.241 119.414 -2.173 RESID 70 (V): HA 3.802 3.802 4.131 -0.329 RESID 70 (V): C 177.772 177.772 177.592 0.180 RESID 70 (V): CA 66.644 66.644 65.220 1.424 RESID 70 (V): CB 31.896 31.896 31.349 0.547 RESID 70 (V): H 8.211 8.211 8.058 0.153 RESID 71 (G): N 106.999 106.999 106.663 0.336 RESID 71 (G): C 175.551 175.551 175.811 -0.260 RESID 71 (G): CA 47.245 47.245 46.635 0.610 RESID 71 (G): H 8.566 8.566 8.522 0.044 RESID 72 (E): N 121.376 121.376 123.336 -1.960 RESID 72 (E): HA 3.889 3.889 3.620 0.269 RESID 72 (E): C 178.495 178.495 178.293 0.202 RESID 72 (E): CA 60.118 60.118 59.245 0.873 RESID 72 (E): CB 29.590 29.590 29.336 0.254 RESID 72 (E): H 7.919 7.919 7.471 0.448 RESID 73 (Y): N 117.643 117.643 117.630 0.013 RESID 73 (Y): HA 4.062 4.062 4.225 -0.163 RESID 73 (Y): C 179.921 179.921 178.308 1.613 RESID 73 (Y): CA 62.130 62.130 61.343 0.787 RESID 73 (Y): CB 38.917 38.917 37.919 0.999 RESID 73 (Y): H 8.095 8.095 7.155 0.940 RESID 74 (L): N 121.712 121.712 120.132 1.580 RESID 74 (L): HA 4.063 4.063 3.975 0.088 RESID 74 (L): C 178.385 178.385 178.544 -0.159 RESID 74 (L): CA 58.474 58.474 57.089 1.385 RESID 74 (L): CB 41.938 41.938 40.912 1.026 RESID 74 (L): H 8.615 8.615 7.683 0.932 RESID 75 (M): N 119.087 119.087 119.558 -0.471 RESID 75 (M): HA 4.056 4.056 3.905 0.151 RESID 75 (M): C 177.851 177.851 178.461 -0.610 RESID 75 (M): CA 59.166 59.166 59.660 -0.494 RESID 75 (M): CB 32.093 32.093 32.232 -0.139 RESID 75 (M): H 8.362 8.362 7.561 0.801 RESID 76 (F): N 117.788 117.788 115.741 2.047 RESID 76 (F): HA 4.105 4.105 4.307 -0.202 RESID 76 (F): C 177.305 177.305 177.932 -0.627 RESID 76 (F): CA 61.376 61.376 59.691 1.685 RESID 76 (F): CB 38.961 38.961 37.521 1.440 RESID 76 (F): H 8.471 8.471 7.520 0.951 RESID 77 (T): N 115.298 115.298 117.405 -2.107 RESID 77 (T): HA 3.673 3.673 4.142 -0.469 RESID 77 (T): C 176.057 176.057 176.748 -0.691 RESID 77 (T): CA 68.423 68.423 66.824 1.599 RESID 77 (T): CB 68.204 68.204 68.675 -0.471 RESID 77 (T): H 8.179 8.179 8.210 -0.031 RESID 78 (M): N 119.204 119.204 120.704 -1.500 RESID 78 (M): HA 4.092 4.092 4.189 -0.097 RESID 78 (M): C 179.421 179.421 178.561 0.860 RESID 78 (M): CA 58.810 58.810 58.664 0.145 RESID 78 (M): CB 32.176 32.176 32.057 0.119 RESID 78 (M): H 8.310 8.310 8.519 -0.209 RESID 79 (V): N 122.115 122.115 119.905 2.210 RESID 79 (V): HA 3.492 3.492 3.685 -0.193 RESID 79 (V): C 176.866 176.866 178.075 -1.209 RESID 79 (V): CA 67.374 67.374 66.537 0.837 RESID 79 (V): CB 31.615 31.615 31.748 -0.133 RESID 79 (V): H 8.239 8.239 7.606 0.633 RESID 80 (L): N 120.240 120.240 120.218 0.022 RESID 80 (L): HA 3.939 3.939 4.050 -0.111 RESID 80 (L): C 180.078 180.078 179.107 0.971 RESID 80 (L): CA 58.597 58.597 58.334 0.264 RESID 80 (L): CB 41.941 41.941 41.956 -0.015 RESID 80 (L): H 8.058 8.058 7.587 0.471 RESID 81 (V): N 120.008 120.008 118.987 1.021 RESID 81 (V): HA 3.458 3.458 3.776 -0.318 RESID 81 (V): C 177.670 177.670 178.455 -0.785 RESID 81 (V): CA 67.337 67.337 66.658 0.679 RESID 81 (V): CB 31.615 31.615 31.456 0.159 RESID 81 (V): H 8.800 8.800 8.672 0.128 RESID 82 (T): N 116.872 116.872 117.156 -0.284 RESID 82 (T): HA 3.676 3.676 4.000 -0.324 RESID 82 (T): C 176.268 176.268 176.463 -0.195 RESID 82 (T): CA 68.590 68.590 67.408 1.182 RESID 82 (T): CB 68.468 68.468 68.685 -0.217 RESID 82 (T): H 8.109 8.109 8.095 0.014 RESID 83 (F): N 119.777 119.777 121.233 -1.456 RESID 83 (F): HA 4.081 4.081 4.131 -0.050 RESID 83 (F): C 178.015 178.015 177.278 0.737 RESID 83 (F): CA 61.612 61.612 62.045 -0.433 RESID 83 (F): CB 38.686 38.686 38.956 -0.270 RESID 83 (F): H 8.754 8.754 7.901 0.853 RESID 84 (S): N 117.769 117.769 115.183 2.586 RESID 84 (S): HA 4.091 4.091 4.166 -0.075 RESID 84 (S): C 175.899 175.899 176.956 -1.057 RESID 84 (S): CA 63.269 63.269 61.553 1.716 RESID 84 (S): CB 62.962 62.962 63.134 -0.172 RESID 84 (S): H 8.335 8.335 7.738 0.597 RESID 85 (I): N 122.986 122.986 122.859 0.127 RESID 85 (I): HA 3.649 3.649 3.755 -0.106 RESID 85 (I): C 177.778 177.778 178.091 -0.313 RESID 85 (I): CA 65.504 65.504 63.799 1.705 RESID 85 (I): CB 38.115 38.115 36.740 1.375 RESID 85 (I): H 8.187 8.187 8.244 -0.057 RESID 86 (V): N 117.289 117.289 120.024 -2.735 RESID 86 (V): HA 3.509 3.509 3.432 0.077 RESID 86 (V): C 177.816 177.816 177.828 -0.012 RESID 86 (V): CA 67.047 67.047 67.466 -0.419 RESID 86 (V): CB 31.597 31.597 31.559 0.038 RESID 86 (V): H 8.367 8.367 8.553 -0.186 RESID 87 (T): N 116.788 116.788 114.747 2.041 RESID 87 (T): HA 3.758 3.758 3.803 -0.045 RESID 87 (T): C 176.095 176.095 177.001 -0.906 RESID 87 (T): CA 67.248 67.248 66.490 0.757 RESID 87 (T): H 8.007 8.007 7.636 0.371 RESID 88 (S): N 116.157 116.157 117.466 -1.309 RESID 88 (S): HA 4.018 4.018 4.248 -0.230 RESID 88 (S): C 174.932 174.932 176.393 -1.461 RESID 88 (S): CA 62.717 62.717 61.709 1.008 RESID 88 (S): CB 62.954 62.954 63.087 -0.133 RESID 88 (S): H 7.662 7.662 7.552 0.110 RESID 89 (V): N 117.956 117.956 121.395 -3.439 RESID 89 (V): HA 3.516 3.516 3.752 -0.236 RESID 89 (V): CA 67.266 67.266 65.951 1.315 RESID 89 (V): H 8.274 8.274 7.752 0.522 RESID 90 (C): N 116.319 116.319 118.319 -2.000 RESID 90 (C): HA 4.229 4.229 4.020 0.209 RESID 90 (C): C 175.174 175.174 176.085 -0.911 RESID 90 (C): CA 62.618 62.618 62.563 0.055 RESID 90 (C): CB 26.791 26.791 27.629 -0.838 RESID 90 (C): H 7.654 7.654 7.918 -0.264 RESID 91 (V): N 115.534 115.534 117.418 -1.884 RESID 91 (V): HA 3.626 3.626 3.909 -0.283 RESID 91 (V): C 176.038 176.038 177.258 -1.220 RESID 91 (V): CA 63.608 63.608 65.112 -1.504 RESID 91 (V): CB 31.922 31.922 31.969 -0.047 RESID 91 (V): H 7.760 7.760 7.231 0.529 RESID 92 (L): N 119.713 119.713 117.990 1.723 RESID 92 (L): HA 4.240 4.240 4.092 0.148 RESID 92 (L): C 176.769 176.769 177.242 -0.473 RESID 92 (L): CA 55.590 55.590 56.375 -0.785 RESID 92 (L): CB 41.932 41.932 42.146 -0.214 RESID 92 (L): H 7.732 7.732 7.308 0.424 RESID 93 (N): N 117.817 117.817 116.990 0.827 RESID 93 (N): HA 4.676 4.676 4.795 -0.119 RESID 93 (N): C 174.955 174.955 173.794 1.161 RESID 93 (N): CA 53.255 53.255 53.234 0.021 RESID 93 (N): CB 39.508 39.508 39.933 -0.425 RESID 93 (N): H 7.916 7.916 7.501 0.415 RESID 94 (V): N 118.650 118.650 120.988 -2.338 RESID 94 (V): HA 4.024 4.024 4.368 -0.344 RESID 94 (V): C 175.740 175.740 174.163 1.577 RESID 94 (V): CA 62.532 62.532 61.079 1.453 RESID 94 (V): CB 32.632 32.632 33.978 -1.346 RESID 94 (V): H 7.730 7.730 8.288 -0.558 RESID 95 (H): N 121.293 121.293 125.196 -3.903 RESID 95 (H): HA 4.619 4.619 4.738 -0.119 RESID 95 (H): C 174.146 174.146 173.857 0.289 RESID 95 (H): CA 55.582 55.582 56.540 -0.958 RESID 95 (H): CB 29.755 29.755 31.556 -1.801 RESID 95 (H): H 8.341 8.341 8.427 -0.086 RESID 96 (H): N 122.728 122.728 118.755 3.973 RESID 96 (H): HA 4.635 4.635 4.166 0.469 RESID 96 (H): CA 55.582 55.582 56.901 -1.319 RESID 96 (H): CB 29.773 29.773 29.924 -0.151 RESID 96 (H): H 8.333 8.333 8.582 -0.249 RESID 97 (R): HA 4.295 4.295 4.032 0.263 RESID 97 (R): C 175.776 175.776 174.378 1.398 RESID 97 (R): CA 56.230 56.230 56.874 -0.644 RESID 97 (R): CB 31.030 31.030 30.553 0.477 RESID 98 (S): N 118.439 118.439 114.653 3.786 RESID 98 (S): HA 4.736 4.736 4.836 -0.100 RESID 98 (S): CA 56.614 56.614 56.452 0.162 RESID 98 (S): CB 63.622 63.622 64.728 -1.106 RESID 98 (S): H 8.250 8.250 8.240 0.010 RESID 99 (P): HA 4.394 4.394 4.398 -0.004 RESID 99 (P): C 176.879 176.879 176.432 0.447 RESID 99 (P): CA 63.697 63.697 64.218 -0.521 RESID 99 (P): CB 32.046 32.046 32.164 -0.118 RESID 100 (E): N 120.297 120.297 115.379 4.918 RESID 100 (E): HA 4.299 4.299 4.350 -0.051 RESID 100 (E): C 176.576 176.576 174.836 1.740 RESID 100 (E): CA 56.467 56.467 56.137 0.330 RESID 100 (E): CB 29.944 29.944 31.515 -1.571 RESID 100 (E): H 8.391 8.391 7.653 0.738 RESID 101 (T): N 114.144 114.144 112.098 2.046 RESID 101 (T): HA 4.280 4.280 4.279 0.001 RESID 101 (T): C 174.515 174.515 174.273 0.242 RESID 101 (T): CA 61.975 61.975 62.328 -0.353 RESID 101 (T): CB 69.817 69.817 68.946 0.871 RESID 101 (T): H 7.946 7.946 8.296 -0.350 RESID 102 (H): N 120.429 120.429 121.507 -1.078 RESID 102 (H): HA 4.750 4.750 4.820 -0.070 RESID 102 (H): C 174.764 174.764 173.817 0.947 RESID 102 (H): CA 55.685 55.685 55.634 0.051 RESID 102 (H): CB 29.245 29.245 30.941 -1.696 RESID 102 (H): H 8.459 8.459 7.958 0.501 RESID 103 (T): N 114.319 114.319 118.754 -4.435 RESID 103 (T): HA 4.345 4.345 4.502 -0.157 RESID 103 (T): C 175.087 175.087 174.628 0.459 RESID 103 (T): CA 61.976 61.976 61.660 0.316 RESID 103 (T): CB 69.831 69.831 70.503 -0.672 RESID 103 (T): H 8.068 8.068 8.227 -0.159 RESID 104 (G): N 111.143 111.143 112.367 -1.224 RESID 104 (G): C 174.757 174.757 174.477 0.280 RESID 104 (G): CA 45.602 45.602 45.363 0.239 RESID 104 (G): H 8.389 8.389 8.619 -0.230 RESID 105 (G): N 108.642 108.642 110.496 -1.854 RESID 105 (G): C 174.892 174.892 173.705 1.187 RESID 105 (G): CA 45.602 45.602 44.244 1.358 RESID 105 (G): H 8.272 8.272 8.622 -0.350 RESID 106 (G): N 108.820 108.820 105.693 3.127 RESID 106 (G): C 174.886 174.886 174.272 0.614 RESID 106 (G): CA 45.602 45.602 44.633 0.969 RESID 106 (G): H 8.359 8.359 7.929 0.430 RESID 107 (G): N 108.550 108.550 108.535 0.015 RESID 107 (G): C 174.886 174.886 175.321 -0.435 RESID 107 (G): CA 45.602 45.602 45.426 0.176 RESID 107 (G): H 8.338 8.338 8.934 -0.596 RESID 108 (G): N 108.519 108.519 108.102 0.417 RESID 108 (G): C 175.411 175.411 174.995 0.416 RESID 108 (G): CA 45.807 45.807 44.579 1.228 RESID 108 (G): H 8.336 8.336 7.911 0.425 RESID 109 (I): N 120.914 120.914 122.163 -1.249 RESID 109 (I): HA 3.976 3.976 3.886 0.090 RESID 109 (I): C 176.019 176.019 176.158 -0.139 RESID 109 (I): CA 62.927 62.927 64.067 -1.140 RESID 109 (I): CB 38.073 38.073 37.446 0.627 RESID 109 (I): H 8.233 8.233 8.307 -0.074 RESID 110 (D): N 121.149 121.149 120.192 0.957 RESID 110 (D): HA 4.252 4.252 4.495 -0.243 RESID 110 (D): C 177.648 177.648 178.660 -1.012 RESID 110 (D): CA 56.801 56.801 57.717 -0.916 RESID 110 (D): CB 40.181 40.181 39.850 0.331 RESID 110 (D): H 8.369 8.369 8.552 -0.183 RESID 111 (R): N 119.198 119.198 120.478 -1.280 RESID 111 (R): HA 3.989 3.989 3.928 0.061 RESID 111 (R): C 177.502 177.502 178.768 -1.266 RESID 111 (R): CA 58.720 58.720 58.824 -0.104 RESID 111 (R): CB 30.103 30.103 29.876 0.227 RESID 111 (R): H 7.835 7.835 8.091 -0.256 RESID 112 (L): N 118.935 118.935 120.014 -1.079 RESID 112 (L): HA 4.003 4.003 4.216 -0.213 RESID 112 (L): C 178.356 178.356 178.189 0.167 RESID 112 (L): CA 58.235 58.235 58.348 -0.113 RESID 112 (L): CB 41.743 41.743 41.954 -0.211 RESID 112 (L): H 7.783 7.783 8.393 -0.610 RESID 113 (F): N 116.117 116.117 119.633 -3.516 RESID 113 (F): HA 4.084 4.084 4.283 -0.199 RESID 113 (F): C 177.092 177.092 177.730 -0.638 RESID 113 (F): CA 62.392 62.392 60.675 1.718 RESID 113 (F): CB 38.891 38.891 38.897 -0.006 RESID 113 (F): H 8.072 8.072 7.850 0.222 RESID 114 (L): N 118.710 118.710 119.661 -0.951 RESID 114 (L): HA 4.001 4.001 3.759 0.242 RESID 114 (L): C 178.210 178.210 178.873 -0.663 RESID 114 (L): CA 58.509 58.509 58.075 0.434 RESID 114 (L): CB 41.784 41.784 40.727 1.057 RESID 114 (L): H 7.881 7.881 8.503 -0.622 RESID 115 (W): N 117.801 117.801 121.884 -4.083 RESID 115 (W): HA 4.282 4.282 4.332 -0.050 RESID 115 (W): C 178.536 178.536 178.627 -0.091 RESID 115 (W): CA 60.744 60.744 61.365 -0.622 RESID 115 (W): CB 29.125 29.125 29.314 -0.189 RESID 115 (W): H 7.925 7.925 8.411 -0.486 RESID 116 (I): N 118.212 118.212 116.301 1.911 RESID 116 (I): HA 3.694 3.694 3.101 0.593 RESID 116 (I): C 177.423 177.423 177.427 -0.004 RESID 116 (I): CA 65.987 65.987 64.343 1.644 RESID 116 (I): CB 38.151 38.151 37.291 0.860 RESID 116 (I): H 8.355 8.355 7.969 0.386 RESID 117 (F): N 119.509 119.509 121.764 -2.255 RESID 117 (F): HA 4.094 4.094 4.138 -0.044 RESID 117 (F): C 177.389 177.389 176.570 0.819 RESID 117 (F): CA 61.945 61.945 60.562 1.383 RESID 117 (F): CB 38.939 38.939 38.622 0.317 RESID 117 (F): H 8.419 8.419 7.543 0.876 RESID 118 (V): N 118.927 118.927 118.689 0.238 RESID 118 (V): HA 3.510 3.510 3.312 0.198 RESID 118 (V): C 177.452 177.452 177.739 -0.287 RESID 118 (V): CA 67.440 67.440 66.567 0.874 RESID 118 (V): CB 31.462 31.462 31.552 -0.090 RESID 118 (V): H 8.509 8.509 7.652 0.857 RESID 119 (F): N 118.638 118.638 120.175 -1.537 RESID 119 (F): HA 4.040 4.040 4.047 -0.007 RESID 119 (F): C 177.403 177.403 177.589 -0.186 RESID 119 (F): CA 62.603 62.603 61.808 0.795 RESID 119 (F): CB 39.145 39.145 38.484 0.661 RESID 119 (F): H 8.477 8.477 7.404 1.073 RESID 120 (V): N 118.660 118.660 118.448 0.212 RESID 120 (V): HA 3.467 3.467 3.754 -0.287 RESID 120 (V): C 177.851 177.851 177.625 0.226 RESID 120 (V): CA 67.436 67.436 66.055 1.381 RESID 120 (V): CB 31.659 31.659 31.779 -0.120 RESID 120 (V): H 8.705 8.705 7.725 0.980 RESID 121 (C): N 117.055 117.055 117.278 -0.223 RESID 121 (C): HA 3.902 3.902 4.049 -0.147 RESID 121 (C): C 177.629 177.629 176.440 1.189 RESID 121 (C): CA 64.339 64.339 63.770 0.569 RESID 121 (C): CB 26.789 26.789 26.934 -0.145 RESID 121 (C): H 7.981 7.981 7.425 0.556 RESID 122 (V): N 120.422 120.422 121.934 -1.512 RESID 122 (V): HA 3.479 3.479 3.555 -0.076 RESID 122 (V): C 176.923 176.923 178.015 -1.092 RESID 122 (V): CA 67.261 67.261 66.497 0.764 RESID 122 (V): CB 32.126 32.126 31.378 0.748 RESID 122 (V): H 8.487 8.487 7.451 1.036 RESID 123 (F): N 117.927 117.927 117.523 0.404 RESID 123 (F): HA 4.034 4.034 4.092 -0.058 RESID 123 (F): C 178.151 178.151 177.709 0.442 RESID 123 (F): CA 62.094 62.094 61.839 0.255 RESID 123 (F): CB 38.637 38.637 37.700 0.938 RESID 123 (F): H 8.630 8.630 7.700 0.930 RESID 124 (G): N 106.539 106.539 106.076 0.463 RESID 124 (G): C 174.290 174.290 176.006 -1.716 RESID 124 (G): CA 47.551 47.551 47.080 0.471 RESID 124 (G): H 8.689 8.689 7.850 0.839 RESID 125 (T): N 117.059 117.059 115.896 1.163 RESID 125 (T): HA 3.649 3.649 4.020 -0.371 RESID 125 (T): C 176.231 176.231 176.583 -0.352 RESID 125 (T): CA 67.989 67.989 66.089 1.900 RESID 125 (T): H 7.553 7.553 7.739 -0.186 RESID 126 (I): N 119.538 119.538 121.303 -1.765 RESID 126 (I): HA 3.648 3.648 3.863 -0.215 RESID 126 (I): C 177.976 177.976 178.553 -0.577 RESID 126 (I): CA 65.715 65.715 63.388 2.327 RESID 126 (I): CB 37.830 37.830 36.347 1.483 RESID 126 (I): H 8.003 8.003 8.368 -0.365 RESID 127 (G): N 105.404 105.404 108.071 -2.667 RESID 127 (G): C 174.597 174.597 176.227 -1.630 RESID 127 (G): CA 47.569 47.569 47.042 0.527 RESID 127 (G): H 8.438 8.438 7.840 0.598 RESID 128 (M): N 117.893 117.893 119.101 -1.208 RESID 128 (M): HA 4.153 4.153 4.449 -0.296 RESID 128 (M): C 177.815 177.815 177.844 -0.029 RESID 128 (M): CA 58.198 58.198 57.711 0.487 RESID 128 (M): CB 32.113 32.113 32.953 -0.841 RESID 128 (M): H 7.821 7.821 7.563 0.258 RESID 129 (F): N 116.018 116.018 121.465 -5.447 RESID 129 (F): HA 4.134 4.134 4.305 -0.171 RESID 129 (F): C 175.863 175.863 175.263 0.600 RESID 129 (F): CA 59.815 59.815 60.205 -0.390 RESID 129 (F): CB 39.090 39.090 39.184 -0.094 RESID 129 (F): H 7.797 7.797 8.270 -0.473 RESID 130 (L): N 115.806 115.806 117.572 -1.766 RESID 130 (L): HA 4.338 4.338 4.240 0.098 RESID 130 (L): C 177.219 177.219 177.290 -0.071 RESID 130 (L): CA 55.467 55.467 54.617 0.850 RESID 130 (L): CB 42.424 42.424 42.405 0.019 RESID 130 (L): H 7.745 7.745 7.611 0.134 RESID 131 (Q): N 118.630 118.630 119.744 -1.114 RESID 131 (Q): HA 4.104 4.104 4.166 -0.062 RESID 131 (Q): CA 60.319 60.319 58.124 2.195 RESID 131 (Q): CB 26.821 26.821 27.259 -0.438 RESID 131 (Q): H 7.808 7.808 7.427 0.381 RESID 132 (P): HA 4.373 4.373 4.375 -0.002 RESID 132 (P): C 177.739 177.739 176.905 0.834 RESID 132 (P): CA 65.383 65.383 62.524 2.859 RESID 132 (P): CB 31.526 31.526 32.245 -0.719 RESID 133 (L): N 115.632 115.632 118.049 -2.417 RESID 133 (L): HA 4.064 4.064 4.165 -0.101 RESID 133 (L): C 176.918 176.918 176.489 0.429 RESID 133 (L): CA 56.401 56.401 56.601 -0.200 RESID 133 (L): CB 41.989 41.989 42.150 -0.161 RESID 133 (L): H 7.689 7.689 8.252 -0.563 RESID 134 (F): N 114.807 114.807 116.665 -1.858 RESID 134 (F): HA 4.529 4.529 4.626 -0.097 RESID 134 (F): C 175.245 175.245 175.142 0.103 RESID 134 (F): CA 57.738 57.738 57.617 0.121 RESID 134 (F): CB 39.609 39.609 39.965 -0.356 RESID 134 (F): H 7.679 7.679 7.411 0.268 RESID 135 (Q): N 118.318 118.318 120.086 -1.768 RESID 135 (Q): HA 4.315 4.315 4.018 0.297 RESID 135 (Q): C 175.361 175.361 175.309 0.052 RESID 135 (Q): CA 56.107 56.107 57.911 -1.804 RESID 135 (Q): CB 29.866 29.866 29.064 0.802 RESID 135 (Q): H 7.651 7.651 8.837 -1.186 RESID 136 (E): N 120.684 120.684 118.095 2.589 RESID 136 (E): HA 4.311 4.311 4.118 0.193 RESID 136 (E): C 175.153 175.153 175.613 -0.460 RESID 136 (E): CA 56.475 56.475 56.806 -0.331 RESID 136 (E): CB 30.232 30.232 28.424 1.808 RESID 136 (E): H 8.109 8.109 8.579 -0.470 N HA C CA CB H RESID 4 (E): -2.492 -0.237 1.493 1.103 -0.258 -0.493 RESID 5 (E): -0.136 -0.379 1.163 0.814 0.472 -0.306 RESID 6 (E): -3.315 -0.214 ----- -0.290 -0.102 -0.545 RESID 7 (P): ----- -0.206 0.377 0.363 -0.233 ----- RESID 8 (L): 0.840 -0.339 0.145 1.774 -0.210 0.411 RESID 9 (F): -1.304 -0.035 1.276 0.645 -0.188 0.285 RESID 10 (Y): -1.441 0.302 0.571 -0.702 -0.126 0.583 RESID 11 (T): 0.843 0.002 -0.832 1.562 0.167 -0.067 RESID 12 (I): -0.016 0.006 -1.901 -0.108 0.772 0.213 RESID 13 (N): -2.580 -0.029 -1.465 -0.158 1.459 0.265 RESID 14 (L): -3.296 0.397 0.103 0.186 -0.590 0.116 RESID 15 (I): -1.706 0.022 ----- 0.900 -0.293 0.796 RESID 17 (P): ----- -0.307 -1.476 1.085 -0.038 ----- RESID 18 (C): -4.806 -0.087 0.444 0.727 -0.295 -0.084 RESID 19 (V): 3.703 -0.227 -0.218 1.127 0.924 0.853 RESID 20 (L): -0.560 0.059 -0.770 0.329 -0.074 1.048 RESID 21 (I): -1.197 0.040 -0.801 -0.331 -0.057 -0.199 RESID 22 (T): 0.297 -0.239 -0.590 0.610 0.006 0.102 RESID 23 (S): -1.784 -0.031 -1.182 2.135 -0.132 0.200 RESID 24 (L): -2.349 -0.021 -0.855 -0.144 0.109 0.258 RESID 25 (A): -1.755 -0.180 -2.223 0.545 0.002 0.407 RESID 26 (I): -3.796 -0.116 -0.242 0.053 -0.450 0.268 RESID 27 (L): -2.414 -0.005 -0.831 -0.061 -0.225 -0.447 RESID 28 (V): -4.563 -0.115 -0.072 -0.271 0.170 0.005 RESID 29 (F): -3.168 0.067 -0.270 -0.623 0.418 0.323 RESID 30 (Y): 0.250 -0.276 -0.441 -1.258 0.093 0.232 RESID 31 (L): 1.433 -0.312 ----- 1.471 -1.328 -0.074 RESID 32 (P): ----- ----- 0.248 ----- ----- ----- RESID 33 (S): 2.351 -0.331 -0.650 2.844 ----- 0.339 RESID 34 (D): -2.817 -0.198 -0.602 -1.080 0.290 -0.606 RESID 35 (C): -3.221 -0.220 -0.232 0.984 -0.663 -0.219 RESID 36 (G): -0.229 ----- -0.485 0.913 ----- 0.745 RESID 37 (E): 2.278 0.147 -1.435 -0.968 0.029 0.467 RESID 38 (K): 5.292 0.028 -1.015 -0.168 -0.204 0.006 RESID 39 (M): -1.008 0.003 0.630 -0.614 -0.270 0.854 RESID 40 (T): 2.271 -0.308 -1.032 1.671 ----- 0.737 RESID 41 (L): -2.159 -0.103 -0.355 0.683 ----- 0.592 RESID 42 (C): -1.544 -0.014 -0.659 1.054 -0.483 0.066 RESID 43 (I): -2.703 -0.037 -0.504 -0.290 0.191 0.672 RESID 44 (S): 0.055 -0.165 -0.078 1.016 0.249 0.705 RESID 45 (V): -2.157 -0.107 -0.357 -0.137 0.006 -0.538 RESID 46 (L): -0.467 -0.062 1.324 0.458 -0.039 0.359 RESID 47 (L): 1.019 0.123 -0.423 0.242 0.249 1.172 RESID 48 (A): -0.874 -0.174 -0.974 0.316 -0.090 -0.171 RESID 49 (L): -1.823 -0.191 -1.369 0.467 0.973 0.514 RESID 50 (T): -0.901 -0.321 -0.673 1.371 ----- -0.056 RESID 51 (V): -1.873 -0.153 -0.865 0.988 0.594 -0.305 RESID 52 (F): 0.689 -0.113 -1.150 -0.761 0.734 0.697 RESID 53 (L): -3.301 -0.146 0.405 -0.382 0.065 0.101 RESID 54 (L): -0.109 -0.057 0.422 0.197 0.475 0.298 RESID 55 (L): -2.377 0.235 -0.088 -0.876 -0.055 0.621 RESID 56 (I): -1.824 0.254 -1.385 -1.534 -0.041 0.128 RESID 57 (S): 0.587 -0.035 -0.519 -0.108 0.255 0.051 RESID 58 (K): -2.774 0.100 -0.052 -1.241 -1.129 0.099 RESID 59 (I): -0.807 0.183 0.312 0.465 0.627 0.218 RESID 60 (V): -3.443 -0.252 ----- 0.616 0.305 -0.309 RESID 61 (P): ----- -0.030 ----- -0.206 -0.172 ----- RESID 62 (P): ----- 0.069 -0.274 -1.231 -0.260 ----- RESID 63 (T): 1.568 0.097 1.258 -1.565 0.986 0.092 RESID 64 (S): -1.820 -0.265 0.946 0.504 -0.894 -0.027 RESID 65 (S): -2.596 -0.250 0.244 0.510 -0.750 -0.216 RESID 66 (D): 0.199 -0.100 0.729 -0.923 0.012 -0.578 RESID 67 (S): -1.089 -0.318 ----- -0.585 -0.680 -0.271 RESID 68 (P): ----- -0.218 0.170 0.704 -1.193 ----- RESID 69 (S): -0.851 -0.078 -1.322 0.219 0.293 -0.263 RESID 70 (V): -2.173 -0.329 0.180 1.424 0.547 0.153 RESID 71 (G): 0.336 ----- -0.260 0.610 ----- 0.044 RESID 72 (E): -1.960 0.269 0.202 0.873 0.254 0.448 RESID 73 (Y): 0.013 -0.163 1.613 0.787 0.999 0.940 RESID 74 (L): 1.580 0.088 -0.159 1.385 1.026 0.932 RESID 75 (M): -0.471 0.151 -0.610 -0.494 -0.139 0.801 RESID 76 (F): 2.047 -0.202 -0.627 1.685 1.440 0.951 RESID 77 (T): -2.107 -0.469 -0.691 1.599 -0.471 -0.031 RESID 78 (M): -1.500 -0.097 0.860 0.145 0.119 -0.209 RESID 79 (V): 2.210 -0.193 -1.209 0.837 -0.133 0.633 RESID 80 (L): 0.022 -0.111 0.971 0.264 -0.015 0.471 RESID 81 (V): 1.021 -0.318 -0.785 0.679 0.159 0.128 RESID 82 (T): -0.284 -0.324 -0.195 1.182 -0.217 0.014 RESID 83 (F): -1.456 -0.050 0.737 -0.433 -0.270 0.853 RESID 84 (S): 2.586 -0.075 -1.057 1.716 -0.172 0.597 RESID 85 (I): 0.127 -0.106 -0.313 1.705 1.375 -0.057 RESID 86 (V): -2.735 0.077 -0.012 -0.419 0.038 -0.186 RESID 87 (T): 2.041 -0.045 -0.906 0.757 ----- 0.371 RESID 88 (S): -1.309 -0.230 -1.461 1.008 -0.133 0.110 RESID 89 (V): -3.439 -0.236 ----- 1.315 ----- 0.522 RESID 90 (C): -2.000 0.209 -0.911 0.055 -0.838 -0.264 RESID 91 (V): -1.884 -0.283 -1.220 -1.504 -0.047 0.529 RESID 92 (L): 1.723 0.148 -0.473 -0.785 -0.214 0.424 RESID 93 (N): 0.827 -0.119 1.161 0.021 -0.425 0.415 RESID 94 (V): -2.338 -0.344 1.577 1.453 -1.346 -0.558 RESID 95 (H): -3.903 -0.119 0.289 -0.958 -1.801 -0.086 RESID 96 (H): 3.973 0.469 ----- -1.319 -0.151 -0.249 RESID 97 (R): ----- 0.263 1.398 -0.644 0.477 ----- RESID 98 (S): 3.786 -0.100 ----- 0.162 -1.106 0.010 RESID 99 (P): ----- -0.004 0.447 -0.521 -0.118 ----- RESID 100 (E): 4.918 -0.051 1.740 0.330 -1.571 0.738 RESID 101 (T): 2.046 0.001 0.242 -0.353 0.871 -0.350 RESID 102 (H): -1.078 -0.070 0.947 0.051 -1.696 0.501 RESID 103 (T): -4.435 -0.157 0.459 0.316 -0.672 -0.159 RESID 104 (G): -1.224 ----- 0.280 0.239 ----- -0.230 RESID 105 (G): -1.854 ----- 1.187 1.358 ----- -0.350 RESID 106 (G): 3.127 ----- 0.614 0.969 ----- 0.430 RESID 107 (G): 0.015 ----- -0.435 0.176 ----- -0.596 RESID 108 (G): 0.417 ----- 0.416 1.228 ----- 0.425 RESID 109 (I): -1.249 0.090 -0.139 -1.140 0.627 -0.074 RESID 110 (D): 0.957 -0.243 -1.012 -0.916 0.331 -0.183 RESID 111 (R): -1.280 0.061 -1.266 -0.104 0.227 -0.256 RESID 112 (L): -1.079 -0.213 0.167 -0.113 -0.211 -0.610 RESID 113 (F): -3.516 -0.199 -0.638 1.718 -0.006 0.222 RESID 114 (L): -0.951 0.242 -0.663 0.434 1.057 -0.622 RESID 115 (W): -4.083 -0.050 -0.091 -0.622 -0.189 -0.486 RESID 116 (I): 1.911 0.593 -0.004 1.644 0.860 0.386 RESID 117 (F): -2.255 -0.044 0.819 1.383 0.317 0.876 RESID 118 (V): 0.238 0.198 -0.287 0.874 -0.090 0.857 RESID 119 (F): -1.537 -0.007 -0.186 0.795 0.661 1.073 RESID 120 (V): 0.212 -0.287 0.226 1.381 -0.120 0.980 RESID 121 (C): -0.223 -0.147 1.189 0.569 -0.145 0.556 RESID 122 (V): -1.512 -0.076 -1.092 0.764 0.748 1.036 RESID 123 (F): 0.404 -0.058 0.442 0.255 0.938 0.930 RESID 124 (G): 0.463 ----- -1.716 0.471 ----- 0.839 RESID 125 (T): 1.163 -0.371 -0.352 1.900 ----- -0.186 RESID 126 (I): -1.765 -0.215 -0.577 2.327 1.483 -0.365 RESID 127 (G): -2.667 ----- -1.630 0.527 ----- 0.598 RESID 128 (M): -1.208 -0.296 -0.029 0.487 -0.841 0.258 RESID 129 (F): -5.447 -0.171 0.600 -0.390 -0.094 -0.473 RESID 130 (L): -1.766 0.098 -0.071 0.850 0.019 0.134 RESID 131 (Q): -1.114 -0.062 ----- 2.195 -0.438 0.381 RESID 132 (P): ----- -0.002 0.834 2.859 -0.719 ----- RESID 133 (L): -2.417 -0.101 0.429 -0.200 -0.161 -0.563 RESID 134 (F): -1.858 -0.097 0.103 0.121 -0.356 0.268 RESID 135 (Q): -1.768 0.297 0.052 -1.804 0.802 -1.186 RESID 136 (E): 2.589 0.193 -0.460 -0.331 1.808 -0.470 DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 124 Average Difference: 0.759 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 133 Average Difference: 0.063 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 123 Average Difference: 0.151 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 132 Average Difference: -0.370 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.653 ppm Count: 116 Average Difference: -0.011 +/- 0.655 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 124 Average Difference: -0.177 +/- 0.477 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 122.643 2.013 RESID 3 (A): HA 4.206 4.206 4.741 -0.535 RESID 3 (A): C 178.133 178.133 176.705 1.428 RESID 3 (A): CA 53.685 53.685 52.056 1.629 RESID 3 (A): CB 19.083 19.083 20.367 -1.284 RESID 3 (A): H 8.402 8.402 8.559 -0.157 RESID 4 (E): N 117.439 117.439 118.730 -1.291 RESID 4 (E): HA 4.129 4.129 4.340 -0.211 RESID 4 (E): C 176.534 176.534 176.734 -0.200 RESID 4 (E): CA 57.424 57.424 56.538 0.886 RESID 4 (E): CB 29.884 29.884 30.355 -0.471 RESID 4 (E): H 8.219 8.219 8.629 -0.410 RESID 5 (E): N 118.815 118.815 119.176 -0.361 RESID 5 (E): HA 4.211 4.211 4.311 -0.100 RESID 5 (E): C 176.604 176.604 177.458 -0.854 RESID 5 (E): CA 56.951 56.951 57.411 -0.460 RESID 5 (E): CB 29.962 29.962 29.588 0.374 RESID 5 (E): H 7.992 7.992 8.189 -0.197 RESID 6 (E): N 121.446 121.446 122.047 -0.601 RESID 6 (E): HA 4.184 4.184 4.251 -0.067 RESID 6 (E): CA 57.421 57.421 59.801 -2.380 RESID 6 (E): CB 28.983 28.983 27.394 1.589 RESID 6 (E): H 8.148 8.148 8.662 -0.514 RESID 7 (P): HA 4.263 4.263 4.399 -0.136 RESID 7 (P): C 178.717 178.717 178.694 0.023 RESID 7 (P): CA 65.529 65.529 65.053 0.476 RESID 7 (P): CB 31.323 31.323 31.181 0.142 RESID 8 (L): N 119.642 119.642 119.296 0.346 RESID 8 (L): HA 3.952 3.952 4.190 -0.238 RESID 8 (L): C 177.905 177.905 177.459 0.446 RESID 8 (L): CA 57.931 57.931 56.620 1.311 RESID 8 (L): CB 41.773 41.773 41.748 0.025 RESID 8 (L): H 8.222 8.222 7.879 0.343 RESID 9 (F): N 118.625 118.625 120.150 -1.525 RESID 9 (F): HA 4.172 4.172 4.132 0.040 RESID 9 (F): C 177.620 177.620 176.412 1.208 RESID 9 (F): CA 61.072 61.072 60.845 0.227 RESID 9 (F): CB 38.838 38.838 39.073 -0.235 RESID 9 (F): H 8.071 8.071 7.741 0.330 RESID 10 (Y): N 117.829 117.829 119.515 -1.686 RESID 10 (Y): HA 4.190 4.190 3.918 0.272 RESID 10 (Y): C 177.743 177.743 177.361 0.382 RESID 10 (Y): CA 61.209 61.209 61.527 -0.318 RESID 10 (Y): CB 38.715 38.715 38.994 -0.279 RESID 10 (Y): H 8.204 8.204 7.821 0.383 RESID 11 (T): N 115.545 115.545 114.356 1.189 RESID 11 (T): HA 3.875 3.875 3.669 0.206 RESID 11 (T): C 175.937 175.937 176.467 -0.530 RESID 11 (T): CA 67.187 67.187 65.929 1.258 RESID 11 (T): CB 68.579 68.579 68.499 0.080 RESID 11 (T): H 7.934 7.934 7.728 0.206 RESID 12 (I): N 120.096 120.096 120.380 -0.284 RESID 12 (I): HA 3.682 3.682 3.632 0.050 RESID 12 (I): C 175.863 175.863 177.295 -1.432 RESID 12 (I): CA 64.821 64.821 64.572 0.249 RESID 12 (I): CB 37.956 37.956 36.875 1.081 RESID 12 (I): H 8.172 8.172 7.839 0.333 RESID 13 (N): N 114.444 114.444 117.158 -2.714 RESID 13 (N): HA 4.393 4.393 4.376 0.017 RESID 13 (N): C 174.880 174.880 176.130 -1.250 RESID 13 (N): CA 55.257 55.257 55.031 0.226 RESID 13 (N): CB 39.546 39.546 37.989 1.557 RESID 13 (N): H 7.731 7.731 7.422 0.309 RESID 14 (L): N 115.306 115.306 118.956 -3.650 RESID 14 (L): HA 4.346 4.346 3.843 0.503 RESID 14 (L): C 177.427 177.427 177.772 -0.345 RESID 14 (L): CA 56.370 56.370 55.884 0.486 RESID 14 (L): CB 41.766 41.766 42.217 -0.451 RESID 14 (L): H 7.381 7.381 7.108 0.273 RESID 15 (I): N 117.935 117.935 119.339 -1.404 RESID 15 (I): HA 3.598 3.598 3.716 -0.118 RESID 15 (I): CA 65.452 65.452 62.358 3.094 RESID 15 (I): CB 37.681 37.681 36.746 0.935 RESID 15 (I): H 8.135 8.135 7.331 0.804 RESID 17 (P): HA 4.046 4.046 4.360 -0.314 RESID 17 (P): C 177.518 177.518 178.956 -1.438 RESID 17 (P): CA 66.645 66.645 65.566 1.079 RESID 17 (P): CB 30.966 30.966 30.946 0.020 RESID 18 (C): N 113.411 113.411 118.648 -5.237 RESID 18 (C): HA 3.951 3.951 4.066 -0.115 RESID 18 (C): C 177.617 177.617 176.480 1.137 RESID 18 (C): CA 64.488 64.488 62.741 1.747 RESID 18 (C): CB 26.768 26.768 27.020 -0.252 RESID 18 (C): H 7.338 7.338 7.598 -0.260 RESID 19 (V): N 121.720 121.720 117.838 3.882 RESID 19 (V): HA 3.521 3.521 3.895 -0.374 RESID 19 (V): C 178.069 178.069 177.878 0.191 RESID 19 (V): CA 67.065 67.065 64.693 2.372 RESID 19 (V): CB 31.752 31.752 30.238 1.514 RESID 19 (V): H 8.587 8.587 7.724 0.863 RESID 20 (L): N 121.731 121.731 122.134 -0.403 RESID 20 (L): HA 4.021 4.021 3.972 0.049 RESID 20 (L): C 177.989 177.989 178.837 -0.848 RESID 20 (L): CA 58.649 58.649 58.351 0.298 RESID 20 (L): CB 41.934 41.934 41.919 0.015 RESID 20 (L): H 8.344 8.344 7.324 1.020 RESID 21 (I): N 117.403 117.403 118.303 -0.900 RESID 21 (I): HA 3.669 3.669 3.612 0.057 RESID 21 (I): C 176.947 176.947 177.803 -0.856 RESID 21 (I): CA 65.356 65.356 65.618 -0.262 RESID 21 (I): CB 37.918 37.918 37.619 0.299 RESID 21 (I): H 8.371 8.371 8.631 -0.260 RESID 22 (T): N 115.544 115.544 116.698 -1.154 RESID 22 (T): HA 3.681 3.681 3.956 -0.275 RESID 22 (T): C 176.073 176.073 176.417 -0.344 RESID 22 (T): CA 68.152 68.152 66.661 1.491 RESID 22 (T): CB 68.428 68.428 67.730 0.698 RESID 22 (T): H 7.829 7.829 7.673 0.156 RESID 23 (S): N 116.192 116.192 117.761 -1.569 RESID 23 (S): HA 4.023 4.023 4.083 -0.060 RESID 23 (S): C 175.279 175.279 176.651 -1.372 RESID 23 (S): CA 63.884 63.884 61.814 2.070 RESID 23 (S): CB 62.971 62.971 62.934 0.038 RESID 23 (S): H 8.069 8.069 7.674 0.395 RESID 24 (L): N 120.855 120.855 122.936 -2.081 RESID 24 (L): HA 3.981 3.981 4.033 -0.052 RESID 24 (L): C 177.542 177.542 178.799 -1.257 RESID 24 (L): CA 58.036 58.036 58.133 -0.097 RESID 24 (L): CB 41.941 41.941 41.670 0.271 RESID 24 (L): H 7.858 7.858 7.477 0.381 RESID 25 (A): N 119.507 119.507 122.021 -2.514 RESID 25 (A): HA 3.940 3.940 4.134 -0.194 RESID 25 (A): C 177.915 177.915 180.074 -2.159 RESID 25 (A): CA 55.612 55.612 55.207 0.405 RESID 25 (A): CB 18.251 18.251 18.323 -0.072 RESID 25 (A): H 8.141 8.141 7.845 0.296 RESID 26 (I): N 115.689 115.689 119.372 -3.683 RESID 26 (I): HA 3.798 3.798 3.828 -0.030 RESID 26 (I): C 177.729 177.729 178.227 -0.498 RESID 26 (I): CA 65.340 65.340 65.538 -0.198 RESID 26 (I): CB 37.830 37.830 38.034 -0.204 RESID 26 (I): H 8.012 8.012 8.138 -0.126 RESID 27 (L): N 118.567 118.567 120.057 -1.490 RESID 27 (L): HA 4.006 4.006 4.079 -0.073 RESID 27 (L): C 178.364 178.364 179.037 -0.673 RESID 27 (L): CA 58.737 58.737 58.142 0.595 RESID 27 (L): CB 41.837 41.837 41.981 -0.144 RESID 27 (L): H 8.045 8.045 7.967 0.078 RESID 28 (V): N 113.720 113.720 119.703 -5.983 RESID 28 (V): HA 3.575 3.575 3.745 -0.170 RESID 28 (V): C 177.809 177.809 177.836 -0.027 RESID 28 (V): CA 66.013 66.013 66.137 -0.124 RESID 28 (V): CB 32.050 32.050 31.587 0.463 RESID 28 (V): H 8.008 8.008 7.603 0.405 RESID 29 (F): N 115.458 115.458 118.228 -2.770 RESID 29 (F): HA 4.209 4.209 4.240 -0.031 RESID 29 (F): C 176.366 176.366 177.555 -1.189 RESID 29 (F): CA 60.858 60.858 61.778 -0.920 RESID 29 (F): CB 39.597 39.597 39.465 0.132 RESID 29 (F): H 7.915 7.915 7.814 0.101 RESID 30 (Y): N 115.649 115.649 117.372 -1.723 RESID 30 (Y): HA 4.241 4.241 4.476 -0.235 RESID 30 (Y): C 175.388 175.388 175.852 -0.464 RESID 30 (Y): CA 59.386 59.386 61.383 -1.997 RESID 30 (Y): CB 39.640 39.640 39.739 -0.099 RESID 30 (Y): H 8.002 8.002 7.592 0.410 RESID 31 (L): N 121.144 121.144 119.509 1.635 RESID 31 (L): HA 4.448 4.448 4.802 -0.354 RESID 31 (L): CA 54.149 54.149 52.542 1.607 RESID 31 (L): CB 42.336 42.336 43.314 -0.978 RESID 31 (L): H 7.514 7.514 7.708 -0.194 RESID 32 (P): C 176.530 176.530 176.578 -0.048 RESID 33 (S): N 115.448 115.448 113.742 1.706 RESID 33 (S): HA 4.317 4.317 4.616 -0.299 RESID 33 (S): C 174.174 174.174 173.912 0.262 RESID 33 (S): CA 59.954 59.954 57.684 2.270 RESID 33 (S): H 8.370 8.370 7.980 0.390 RESID 34 (D): N 119.694 119.694 123.413 -3.719 RESID 34 (D): HA 4.585 4.585 4.850 -0.265 RESID 34 (D): C 175.971 175.971 175.933 0.038 RESID 34 (D): CA 54.442 54.442 54.717 -0.275 RESID 34 (D): CB 41.240 41.240 40.778 0.462 RESID 34 (D): H 8.209 8.209 8.581 -0.372 RESID 35 (C): N 114.872 114.872 118.586 -3.714 RESID 35 (C): HA 4.203 4.203 4.608 -0.405 RESID 35 (C): C 175.147 175.147 175.510 -0.363 RESID 35 (C): CA 61.121 61.121 57.902 3.219 RESID 35 (C): CB 27.886 27.886 27.796 0.090 RESID 35 (C): H 7.750 7.750 7.801 -0.051 RESID 36 (G): N 110.059 110.059 109.640 0.419 RESID 36 (G): C 174.391 174.391 175.205 -0.814 RESID 36 (G): CA 46.287 46.287 45.530 0.757 RESID 36 (G): H 8.357 8.357 8.114 0.243 RESID 37 (E): N 121.785 121.785 120.025 1.760 RESID 37 (E): HA 4.066 4.066 3.871 0.195 RESID 37 (E): C 176.536 176.536 177.798 -1.262 RESID 37 (E): CA 58.526 58.526 59.488 -0.962 RESID 37 (E): CB 29.730 29.730 29.800 -0.071 RESID 37 (E): H 8.359 8.359 8.534 -0.175 RESID 38 (K): N 123.927 123.927 119.292 4.635 RESID 38 (K): HA 4.123 4.123 3.964 0.159 RESID 38 (K): C 177.544 177.544 178.904 -1.360 RESID 38 (K): CA 58.569 58.569 59.249 -0.680 RESID 38 (K): CB 31.677 31.677 31.381 0.296 RESID 38 (K): H 8.226 8.226 8.484 -0.258 RESID 39 (M): N 117.932 117.932 118.579 -0.647 RESID 39 (M): HA 4.135 4.135 4.167 -0.032 RESID 39 (M): C 178.602 178.602 178.777 -0.175 RESID 39 (M): CA 58.851 58.851 59.628 -0.777 RESID 39 (M): CB 32.220 32.220 32.328 -0.108 RESID 39 (M): H 8.262 8.262 8.022 0.240 RESID 40 (T): N 117.201 117.201 116.683 0.518 RESID 40 (T): HA 3.673 3.673 3.960 -0.287 RESID 40 (T): C 175.927 175.927 176.585 -0.658 RESID 40 (T): CA 67.352 67.352 66.924 0.428 RESID 40 (T): H 8.341 8.341 7.996 0.345 RESID 41 (L): N 120.040 120.040 122.866 -2.826 RESID 41 (L): HA 4.052 4.052 4.059 -0.007 RESID 41 (L): C 177.809 177.809 178.613 -0.804 RESID 41 (L): CA 58.387 58.387 57.783 0.604 RESID 41 (L): H 8.181 8.181 8.490 -0.309 RESID 42 (C): N 117.556 117.556 118.819 -1.263 RESID 42 (C): HA 3.952 3.952 4.036 -0.084 RESID 42 (C): C 176.460 176.460 177.485 -1.025 RESID 42 (C): CA 64.496 64.496 63.580 0.917 RESID 42 (C): CB 26.833 26.833 26.410 0.423 RESID 42 (C): H 7.949 7.949 8.573 -0.624 RESID 43 (I): N 117.336 117.336 119.996 -2.660 RESID 43 (I): HA 3.629 3.629 3.647 -0.018 RESID 43 (I): C 177.256 177.256 177.883 -0.627 RESID 43 (I): CA 65.075 65.075 65.257 -0.182 RESID 43 (I): CB 37.944 37.944 38.035 -0.091 RESID 43 (I): H 8.347 8.347 7.666 0.681 RESID 44 (S): N 116.243 116.243 116.460 -0.217 RESID 44 (S): HA 4.083 4.083 4.122 -0.039 RESID 44 (S): C 176.305 176.305 176.536 -0.231 RESID 44 (S): CA 63.348 63.348 62.819 0.529 RESID 44 (S): CB 62.954 62.954 63.138 -0.184 RESID 44 (S): H 8.064 8.064 7.931 0.133 RESID 45 (V): N 120.333 120.333 121.079 -0.746 RESID 45 (V): HA 3.516 3.516 3.750 -0.234 RESID 45 (V): C 177.247 177.247 177.446 -0.199 RESID 45 (V): CA 66.938 66.938 66.509 0.429 RESID 45 (V): CB 31.760 31.760 31.718 0.042 RESID 45 (V): H 8.036 8.036 8.438 -0.402 RESID 46 (L): N 119.430 119.430 119.770 -0.340 RESID 46 (L): HA 3.948 3.948 4.177 -0.229 RESID 46 (L): C 180.032 180.032 178.779 1.253 RESID 46 (L): CA 58.526 58.526 57.341 1.185 RESID 46 (L): CB 41.985 41.985 41.753 0.232 RESID 46 (L): H 7.959 7.959 7.406 0.553 RESID 47 (L): N 121.110 121.110 120.890 0.220 RESID 47 (L): HA 3.998 3.998 3.864 0.134 RESID 47 (L): C 177.985 177.985 178.443 -0.458 RESID 47 (L): CA 58.439 58.439 58.724 -0.285 RESID 47 (L): CB 42.046 42.046 41.464 0.582 RESID 47 (L): H 8.695 8.695 8.025 0.670 RESID 48 (A): N 121.251 121.251 121.670 -0.419 RESID 48 (A): HA 3.845 3.845 4.074 -0.229 RESID 48 (A): C 178.834 178.834 179.722 -0.888 RESID 48 (A): CA 55.709 55.709 55.190 0.520 RESID 48 (A): CB 18.133 18.133 18.316 -0.183 RESID 48 (A): H 8.272 8.272 7.612 0.660 RESID 49 (L): N 116.290 116.290 117.747 -1.457 RESID 49 (L): HA 3.997 3.997 4.107 -0.110 RESID 49 (L): C 178.068 178.068 179.492 -1.424 RESID 49 (L): CA 58.308 58.308 57.740 0.568 RESID 49 (L): CB 41.946 41.946 40.791 1.155 RESID 49 (L): H 8.526 8.526 7.782 0.744 RESID 50 (T): N 115.495 115.495 115.095 0.400 RESID 50 (T): HA 3.692 3.692 4.068 -0.376 RESID 50 (T): C 176.061 176.061 176.700 -0.639 RESID 50 (T): CA 68.786 68.786 66.995 1.791 RESID 50 (T): H 7.996 7.996 8.230 -0.234 RESID 51 (V): N 119.977 119.977 122.143 -2.166 RESID 51 (V): HA 3.496 3.496 3.571 -0.075 RESID 51 (V): C 177.063 177.063 177.854 -0.791 RESID 51 (V): CA 67.363 67.363 66.681 0.682 RESID 51 (V): CB 31.618 31.618 31.286 0.332 RESID 51 (V): H 8.145 8.145 7.590 0.555 RESID 52 (F): N 118.836 118.836 117.891 0.945 RESID 52 (F): HA 4.102 4.102 4.297 -0.195 RESID 52 (F): C 176.721 176.721 178.099 -1.378 RESID 52 (F): CA 61.639 61.639 61.998 -0.359 RESID 52 (F): CB 39.329 39.329 38.485 0.844 RESID 52 (F): H 8.354 8.354 7.534 0.820 RESID 53 (L): N 117.271 117.271 121.633 -4.362 RESID 53 (L): HA 3.872 3.872 3.932 -0.060 RESID 53 (L): C 179.184 179.184 178.383 0.801 RESID 53 (L): CA 57.857 57.857 58.637 -0.780 RESID 53 (L): CB 41.995 41.995 42.091 -0.096 RESID 53 (L): H 8.438 8.438 8.299 0.139 RESID 54 (L): N 119.310 119.310 118.884 0.426 RESID 54 (L): HA 4.007 4.007 4.005 0.002 RESID 54 (L): C 179.224 179.224 178.551 0.673 RESID 54 (L): CA 58.088 58.088 57.796 0.292 RESID 54 (L): CB 42.029 42.029 41.599 0.430 RESID 54 (L): H 8.147 8.147 8.197 -0.050 RESID 55 (L): N 118.400 118.400 119.965 -1.565 RESID 55 (L): HA 4.100 4.100 3.908 0.192 RESID 55 (L): C 178.974 178.974 178.871 0.103 RESID 55 (L): CA 57.861 57.861 58.550 -0.689 RESID 55 (L): CB 41.972 41.972 42.117 -0.145 RESID 55 (L): H 8.096 8.096 7.381 0.715 RESID 56 (I): N 115.919 115.919 116.354 -0.435 RESID 56 (I): HA 3.856 3.856 4.135 -0.279 RESID 56 (I): C 176.763 176.763 177.719 -0.956 RESID 56 (I): CA 63.511 63.511 63.194 0.317 RESID 56 (I): CB 37.689 37.689 37.921 -0.232 RESID 56 (I): H 8.028 8.028 7.675 0.353 RESID 57 (S): N 114.862 114.862 114.575 0.287 RESID 57 (S): HA 4.178 4.178 4.223 -0.045 RESID 57 (S): C 175.258 175.258 175.730 -0.472 RESID 57 (S): CA 60.946 60.946 61.045 -0.099 RESID 57 (S): CB 63.558 63.558 63.382 0.176 RESID 57 (S): H 7.689 7.689 8.142 -0.453 RESID 58 (K): N 118.080 118.080 119.522 -1.442 RESID 58 (K): HA 4.287 4.287 4.403 -0.116 RESID 58 (K): C 176.668 176.668 176.835 -0.167 RESID 58 (K): CA 56.107 56.107 57.354 -1.247 RESID 58 (K): CB 32.064 32.064 34.075 -2.011 RESID 58 (K): H 7.595 7.595 7.554 0.041 RESID 59 (I): N 116.926 116.926 120.252 -3.326 RESID 59 (I): HA 4.034 4.034 4.338 -0.304 RESID 59 (I): C 175.226 175.226 175.379 -0.153 RESID 59 (I): CA 62.384 62.384 58.599 3.785 RESID 59 (I): CB 38.073 38.073 40.649 -2.576 RESID 59 (I): H 7.706 7.706 7.579 0.127 RESID 60 (V): N 119.235 119.235 123.189 -3.954 RESID 60 (V): HA 4.326 4.326 4.078 0.248 RESID 60 (V): CA 59.747 59.747 60.731 -0.984 RESID 60 (V): CB 32.266 32.266 30.854 1.413 RESID 60 (V): H 7.586 7.586 8.324 -0.738 RESID 61 (P): HA 4.644 4.644 4.603 0.041 RESID 61 (P): CA 61.521 61.521 61.314 0.207 RESID 61 (P): CB 31.136 31.136 30.746 0.390 RESID 62 (P): HA 4.491 4.491 4.246 0.245 RESID 62 (P): C 176.912 176.912 177.603 -0.691 RESID 62 (P): CA 63.243 63.243 64.320 -1.077 RESID 62 (P): CB 31.878 31.878 31.405 0.473 RESID 63 (T): N 111.607 111.607 109.921 1.686 RESID 63 (T): HA 4.447 4.447 4.028 0.419 RESID 63 (T): C 174.725 174.725 174.960 -0.235 RESID 63 (T): CA 61.245 61.245 63.947 -2.701 RESID 63 (T): CB 69.807 69.807 68.579 1.228 RESID 63 (T): H 7.915 7.915 7.901 0.014 RESID 64 (S): N 116.516 116.516 115.445 1.071 RESID 64 (S): HA 4.411 4.411 4.657 -0.246 RESID 64 (S): C 174.580 174.580 173.042 1.538 RESID 64 (S): CA 58.608 58.608 57.691 0.917 RESID 64 (S): CB 63.742 63.742 64.336 -0.594 RESID 64 (S): H 8.127 8.127 7.566 0.561 RESID 65 (S): N 116.921 116.921 117.634 -0.713 RESID 65 (S): HA 4.453 4.453 4.652 -0.199 RESID 65 (S): C 174.100 174.100 175.479 -1.379 RESID 65 (S): CA 58.584 58.584 58.121 0.463 RESID 65 (S): CB 63.668 63.668 64.108 -0.440 RESID 65 (S): H 8.169 8.169 8.589 -0.420 RESID 66 (D): N 120.478 120.478 123.087 -2.609 RESID 66 (D): HA 4.624 4.624 4.575 0.049 RESID 66 (D): C 175.730 175.730 176.907 -1.177 RESID 66 (D): CA 54.245 54.245 56.472 -2.227 RESID 66 (D): CB 41.195 41.195 41.519 -0.324 RESID 66 (D): H 8.154 8.154 7.983 0.171 RESID 67 (S): N 115.159 115.159 113.464 1.695 RESID 67 (S): HA 4.528 4.528 4.864 -0.336 RESID 67 (S): CA 56.493 56.493 56.426 0.067 RESID 67 (S): CB 63.604 63.604 63.580 0.024 RESID 67 (S): H 7.930 7.930 7.902 0.028 RESID 68 (P): HA 4.395 4.395 4.554 -0.159 RESID 68 (P): C 176.652 176.652 177.216 -0.564 RESID 68 (P): CA 63.593 63.593 62.615 0.978 RESID 68 (P): CB 31.352 31.352 32.257 -0.905 RESID 69 (S): N 115.859 115.859 114.547 1.312 RESID 69 (S): HA 4.436 4.436 4.461 -0.025 RESID 69 (S): C 174.611 174.611 175.355 -0.744 RESID 69 (S): CA 58.264 58.264 58.507 -0.242 RESID 69 (S): CB 63.919 63.919 62.594 1.325 RESID 69 (S): H 8.256 8.256 8.831 -0.575 RESID 70 (V): N 117.241 117.241 119.134 -1.893 RESID 70 (V): HA 3.802 3.802 3.918 -0.116 RESID 70 (V): C 177.772 177.772 177.447 0.325 RESID 70 (V): CA 66.644 66.644 64.746 1.899 RESID 70 (V): CB 31.896 31.896 30.733 1.163 RESID 70 (V): H 8.211 8.211 7.785 0.426 RESID 71 (G): N 106.999 106.999 106.734 0.265 RESID 71 (G): C 175.551 175.551 175.644 -0.093 RESID 71 (G): CA 47.245 47.245 46.495 0.750 RESID 71 (G): H 8.566 8.566 8.403 0.163 RESID 72 (E): N 121.376 121.376 123.050 -1.674 RESID 72 (E): HA 3.889 3.889 3.883 0.006 RESID 72 (E): C 178.495 178.495 178.901 -0.406 RESID 72 (E): CA 60.118 60.118 59.253 0.865 RESID 72 (E): CB 29.590 29.590 29.351 0.239 RESID 72 (E): H 7.919 7.919 7.216 0.703 RESID 73 (Y): N 117.643 117.643 116.816 0.827 RESID 73 (Y): HA 4.062 4.062 4.401 -0.339 RESID 73 (Y): C 179.921 179.921 178.505 1.416 RESID 73 (Y): CA 62.130 62.130 59.566 2.564 RESID 73 (Y): CB 38.917 38.917 37.718 1.199 RESID 73 (Y): H 8.095 8.095 7.648 0.447 RESID 74 (L): N 121.712 121.712 120.902 0.810 RESID 74 (L): HA 4.063 4.063 4.144 -0.081 RESID 74 (L): C 178.385 178.385 178.352 0.033 RESID 74 (L): CA 58.474 58.474 56.953 1.521 RESID 74 (L): CB 41.938 41.938 41.541 0.397 RESID 74 (L): H 8.615 8.615 7.644 0.971 RESID 75 (M): N 119.087 119.087 120.001 -0.914 RESID 75 (M): HA 4.056 4.056 3.928 0.128 RESID 75 (M): C 177.851 177.851 178.196 -0.345 RESID 75 (M): CA 59.166 59.166 59.167 -0.001 RESID 75 (M): CB 32.093 32.093 32.105 -0.012 RESID 75 (M): H 8.362 8.362 7.610 0.752 RESID 76 (F): N 117.788 117.788 116.081 1.707 RESID 76 (F): HA 4.105 4.105 4.288 -0.183 RESID 76 (F): C 177.305 177.305 177.851 -0.546 RESID 76 (F): CA 61.376 61.376 60.554 0.822 RESID 76 (F): CB 38.961 38.961 37.825 1.136 RESID 76 (F): H 8.471 8.471 7.523 0.948 RESID 77 (T): N 115.298 115.298 117.613 -2.315 RESID 77 (T): HA 3.673 3.673 3.878 -0.205 RESID 77 (T): C 176.057 176.057 176.414 -0.357 RESID 77 (T): CA 68.423 68.423 67.755 0.668 RESID 77 (T): CB 68.204 68.204 68.941 -0.737 RESID 77 (T): H 8.179 8.179 7.826 0.353 RESID 78 (M): N 119.204 119.204 120.177 -0.973 RESID 78 (M): HA 4.092 4.092 4.157 -0.065 RESID 78 (M): C 179.421 179.421 178.442 0.979 RESID 78 (M): CA 58.810 58.810 59.128 -0.318 RESID 78 (M): CB 32.176 32.176 32.041 0.135 RESID 78 (M): H 8.310 8.310 8.114 0.196 RESID 79 (V): N 122.115 122.115 119.767 2.348 RESID 79 (V): HA 3.492 3.492 3.805 -0.313 RESID 79 (V): C 176.866 176.866 178.677 -1.811 RESID 79 (V): CA 67.374 67.374 67.009 0.365 RESID 79 (V): CB 31.615 31.615 31.298 0.317 RESID 79 (V): H 8.239 8.239 7.566 0.673 RESID 80 (L): N 120.240 120.240 120.569 -0.329 RESID 80 (L): HA 3.939 3.939 4.157 -0.218 RESID 80 (L): C 180.078 180.078 179.195 0.883 RESID 80 (L): CA 58.597 58.597 57.997 0.600 RESID 80 (L): CB 41.941 41.941 42.157 -0.216 RESID 80 (L): H 8.058 8.058 7.935 0.123 RESID 81 (V): N 120.008 120.008 119.844 0.164 RESID 81 (V): HA 3.458 3.458 3.729 -0.271 RESID 81 (V): C 177.670 177.670 178.250 -0.580 RESID 81 (V): CA 67.337 67.337 66.882 0.455 RESID 81 (V): CB 31.615 31.615 31.130 0.485 RESID 81 (V): H 8.800 8.800 8.410 0.390 RESID 82 (T): N 116.872 116.872 117.365 -0.493 RESID 82 (T): HA 3.676 3.676 3.969 -0.293 RESID 82 (T): C 176.268 176.268 176.453 -0.185 RESID 82 (T): CA 68.590 68.590 67.487 1.103 RESID 82 (T): CB 68.468 68.468 68.914 -0.446 RESID 82 (T): H 8.109 8.109 8.623 -0.514 RESID 83 (F): N 119.777 119.777 120.397 -0.620 RESID 83 (F): HA 4.081 4.081 4.190 -0.109 RESID 83 (F): C 178.015 178.015 177.494 0.521 RESID 83 (F): CA 61.612 61.612 61.675 -0.063 RESID 83 (F): CB 38.686 38.686 38.728 -0.042 RESID 83 (F): H 8.754 8.754 7.884 0.870 RESID 84 (S): N 117.769 117.769 115.211 2.558 RESID 84 (S): HA 4.091 4.091 3.969 0.122 RESID 84 (S): C 175.899 175.899 176.580 -0.681 RESID 84 (S): CA 63.269 63.269 61.807 1.462 RESID 84 (S): CB 62.962 62.962 62.778 0.184 RESID 84 (S): H 8.335 8.335 7.614 0.722 RESID 85 (I): N 122.986 122.986 122.286 0.700 RESID 85 (I): HA 3.649 3.649 3.877 -0.228 RESID 85 (I): C 177.778 177.778 178.347 -0.569 RESID 85 (I): CA 65.504 65.504 63.296 2.208 RESID 85 (I): CB 38.115 38.115 36.648 1.466 RESID 85 (I): H 8.187 8.187 7.855 0.332 RESID 86 (V): N 117.289 117.289 117.832 -0.543 RESID 86 (V): HA 3.509 3.509 3.697 -0.188 RESID 86 (V): C 177.816 177.816 178.149 -0.333 RESID 86 (V): CA 67.047 67.047 66.308 0.739 RESID 86 (V): CB 31.597 31.597 30.474 1.123 RESID 86 (V): H 8.367 8.367 7.968 0.399 RESID 87 (T): N 116.788 116.788 115.774 1.014 RESID 87 (T): HA 3.758 3.758 3.805 -0.047 RESID 87 (T): C 176.095 176.095 176.405 -0.310 RESID 87 (T): CA 67.248 67.248 66.462 0.786 RESID 87 (T): H 8.007 8.007 7.239 0.768 RESID 88 (S): N 116.157 116.157 118.541 -2.384 RESID 88 (S): HA 4.018 4.018 4.097 -0.079 RESID 88 (S): C 174.932 174.932 176.888 -1.956 RESID 88 (S): CA 62.717 62.717 61.556 1.161 RESID 88 (S): CB 62.954 62.954 63.001 -0.047 RESID 88 (S): H 7.662 7.662 8.222 -0.560 RESID 89 (V): N 117.956 117.956 122.482 -4.526 RESID 89 (V): HA 3.516 3.516 3.657 -0.141 RESID 89 (V): CA 67.266 67.266 66.391 0.875 RESID 89 (V): H 8.274 8.274 8.364 -0.090 RESID 90 (C): N 116.319 116.319 118.135 -1.816 RESID 90 (C): HA 4.229 4.229 4.269 -0.040 RESID 90 (C): C 175.174 175.174 176.726 -1.552 RESID 90 (C): CA 62.618 62.618 62.985 -0.367 RESID 90 (C): CB 26.791 26.791 27.358 -0.567 RESID 90 (C): H 7.654 7.654 7.545 0.109 RESID 91 (V): N 115.534 115.534 119.310 -3.776 RESID 91 (V): HA 3.626 3.626 3.618 0.008 RESID 91 (V): C 176.038 176.038 177.461 -1.423 RESID 91 (V): CA 63.608 63.608 65.771 -2.163 RESID 91 (V): CB 31.922 31.922 31.911 0.011 RESID 91 (V): H 7.760 7.760 7.386 0.374 RESID 92 (L): N 119.713 119.713 118.914 0.799 RESID 92 (L): HA 4.240 4.240 4.039 0.201 RESID 92 (L): C 176.769 176.769 177.283 -0.514 RESID 92 (L): CA 55.590 55.590 57.286 -1.696 RESID 92 (L): CB 41.932 41.932 42.557 -0.625 RESID 92 (L): H 7.732 7.732 7.318 0.414 RESID 93 (N): N 117.817 117.817 115.798 2.019 RESID 93 (N): HA 4.676 4.676 4.897 -0.221 RESID 93 (N): C 174.955 174.955 173.669 1.286 RESID 93 (N): CA 53.255 53.255 52.065 1.190 RESID 93 (N): CB 39.508 39.508 39.454 0.054 RESID 93 (N): H 7.916 7.916 8.053 -0.137 RESID 94 (V): N 118.650 118.650 121.487 -2.837 RESID 94 (V): HA 4.024 4.024 4.389 -0.365 RESID 94 (V): C 175.740 175.740 175.095 0.645 RESID 94 (V): CA 62.532 62.532 60.740 1.792 RESID 94 (V): CB 32.632 32.632 34.589 -1.956 RESID 94 (V): H 7.730 7.730 8.455 -0.725 RESID 95 (H): N 121.293 121.293 126.040 -4.747 RESID 95 (H): HA 4.619 4.619 4.846 -0.227 RESID 95 (H): C 174.146 174.146 174.492 -0.346 RESID 95 (H): CA 55.582 55.582 56.584 -1.002 RESID 95 (H): CB 29.755 29.755 29.621 0.134 RESID 95 (H): H 8.341 8.341 8.543 -0.202 RESID 96 (H): N 122.728 122.728 123.231 -0.503 RESID 96 (H): HA 4.635 4.635 4.649 -0.014 RESID 96 (H): CA 55.582 55.582 55.591 -0.009 RESID 96 (H): CB 29.773 29.773 30.123 -0.350 RESID 96 (H): H 8.333 8.333 8.469 -0.136 RESID 97 (R): HA 4.295 4.295 4.472 -0.177 RESID 97 (R): C 175.776 175.776 175.189 0.587 RESID 97 (R): CA 56.230 56.230 55.702 0.528 RESID 97 (R): CB 31.030 31.030 30.988 0.042 RESID 98 (S): N 118.439 118.439 116.506 1.933 RESID 98 (S): HA 4.736 4.736 4.832 -0.096 RESID 98 (S): CA 56.614 56.614 56.280 0.334 RESID 98 (S): CB 63.622 63.622 64.297 -0.675 RESID 98 (S): H 8.250 8.250 8.170 0.080 RESID 99 (P): HA 4.394 4.394 4.411 -0.017 RESID 99 (P): C 176.879 176.879 176.565 0.314 RESID 99 (P): CA 63.697 63.697 64.297 -0.601 RESID 99 (P): CB 32.046 32.046 32.129 -0.083 RESID 100 (E): N 120.297 120.297 118.610 1.687 RESID 100 (E): HA 4.299 4.299 4.437 -0.138 RESID 100 (E): C 176.576 176.576 174.841 1.735 RESID 100 (E): CA 56.467 56.467 56.050 0.416 RESID 100 (E): CB 29.944 29.944 32.015 -2.071 RESID 100 (E): H 8.391 8.391 7.867 0.524 RESID 101 (T): N 114.144 114.144 116.600 -2.456 RESID 101 (T): HA 4.280 4.280 4.494 -0.214 RESID 101 (T): C 174.515 174.515 174.115 0.400 RESID 101 (T): CA 61.975 61.975 62.270 -0.295 RESID 101 (T): CB 69.817 69.817 69.190 0.627 RESID 101 (T): H 7.946 7.946 8.238 -0.292 RESID 102 (H): N 120.429 120.429 121.939 -1.510 RESID 102 (H): HA 4.750 4.750 4.380 0.370 RESID 102 (H): C 174.764 174.764 175.878 -1.114 RESID 102 (H): CA 55.685 55.685 57.221 -1.536 RESID 102 (H): CB 29.245 29.245 29.972 -0.727 RESID 102 (H): H 8.459 8.459 8.327 0.132 RESID 103 (T): N 114.319 114.319 114.371 -0.052 RESID 103 (T): HA 4.345 4.345 4.395 -0.050 RESID 103 (T): C 175.087 175.087 174.762 0.325 RESID 103 (T): CA 61.976 61.976 62.337 -0.361 RESID 103 (T): CB 69.831 69.831 69.973 -0.142 RESID 103 (T): H 8.068 8.068 7.753 0.315 RESID 104 (G): N 111.143 111.143 110.178 0.965 RESID 104 (G): C 174.757 174.757 174.816 -0.059 RESID 104 (G): CA 45.602 45.602 45.000 0.602 RESID 104 (G): H 8.389 8.389 8.760 -0.371 RESID 105 (G): N 108.642 108.642 107.799 0.843 RESID 105 (G): C 174.892 174.892 173.771 1.121 RESID 105 (G): CA 45.602 45.602 44.283 1.319 RESID 105 (G): H 8.272 8.272 7.722 0.550 RESID 106 (G): N 108.820 108.820 106.975 1.845 RESID 106 (G): C 174.886 174.886 174.970 -0.084 RESID 106 (G): CA 45.602 45.602 46.194 -0.591 RESID 106 (G): H 8.359 8.359 10.038 -1.679 RESID 107 (G): N 108.550 108.550 106.068 2.482 RESID 107 (G): C 174.886 174.886 175.067 -0.181 RESID 107 (G): CA 45.602 45.602 45.303 0.298 RESID 107 (G): H 8.338 8.338 10.074 -1.736 RESID 108 (G): N 108.519 108.519 108.147 0.372 RESID 108 (G): C 175.411 175.411 175.985 -0.574 RESID 108 (G): CA 45.807 45.807 44.716 1.091 RESID 108 (G): H 8.336 8.336 8.308 0.028 RESID 109 (I): N 120.914 120.914 121.770 -0.856 RESID 109 (I): HA 3.976 3.976 3.855 0.121 RESID 109 (I): C 176.019 176.019 176.098 -0.079 RESID 109 (I): CA 62.927 62.927 63.993 -1.066 RESID 109 (I): CB 38.073 38.073 37.471 0.602 RESID 109 (I): H 8.233 8.233 8.188 0.045 RESID 110 (D): N 121.149 121.149 119.530 1.619 RESID 110 (D): HA 4.252 4.252 4.489 -0.237 RESID 110 (D): C 177.648 177.648 178.992 -1.344 RESID 110 (D): CA 56.801 56.801 57.809 -1.008 RESID 110 (D): CB 40.181 40.181 39.868 0.313 RESID 110 (D): H 8.369 8.369 8.680 -0.311 RESID 111 (R): N 119.198 119.198 120.280 -1.082 RESID 111 (R): HA 3.989 3.989 4.149 -0.160 RESID 111 (R): C 177.502 177.502 178.798 -1.296 RESID 111 (R): CA 58.720 58.720 58.746 -0.026 RESID 111 (R): CB 30.103 30.103 29.896 0.207 RESID 111 (R): H 7.835 7.835 7.520 0.315 RESID 112 (L): N 118.935 118.935 120.897 -1.962 RESID 112 (L): HA 4.003 4.003 4.013 -0.010 RESID 112 (L): C 178.356 178.356 178.713 -0.357 RESID 112 (L): CA 58.235 58.235 58.806 -0.571 RESID 112 (L): CB 41.743 41.743 41.853 -0.110 RESID 112 (L): H 7.783 7.783 7.721 0.062 RESID 113 (F): N 116.117 116.117 118.490 -2.373 RESID 113 (F): HA 4.084 4.084 4.197 -0.113 RESID 113 (F): C 177.092 177.092 178.127 -1.035 RESID 113 (F): CA 62.392 62.392 61.713 0.679 RESID 113 (F): CB 38.891 38.891 38.791 0.100 RESID 113 (F): H 8.072 8.072 7.844 0.228 RESID 114 (L): N 118.710 118.710 120.228 -1.518 RESID 114 (L): HA 4.001 4.001 4.164 -0.163 RESID 114 (L): C 178.210 178.210 178.296 -0.086 RESID 114 (L): CA 58.509 58.509 59.126 -0.617 RESID 114 (L): CB 41.784 41.784 42.011 -0.227 RESID 114 (L): H 7.881 7.881 7.944 -0.063 RESID 115 (W): N 117.801 117.801 121.437 -3.636 RESID 115 (W): HA 4.282 4.282 4.317 -0.035 RESID 115 (W): C 178.536 178.536 178.814 -0.278 RESID 115 (W): CA 60.744 60.744 61.217 -0.473 RESID 115 (W): CB 29.125 29.125 29.697 -0.572 RESID 115 (W): H 7.925 7.925 8.587 -0.662 RESID 116 (I): N 118.212 118.212 114.818 3.394 RESID 116 (I): HA 3.694 3.694 4.010 -0.316 RESID 116 (I): C 177.423 177.423 177.403 0.020 RESID 116 (I): CA 65.987 65.987 64.476 1.511 RESID 116 (I): CB 38.151 38.151 37.341 0.810 RESID 116 (I): H 8.355 8.355 8.129 0.226 RESID 117 (F): N 119.509 119.509 122.558 -3.049 RESID 117 (F): HA 4.094 4.094 4.453 -0.359 RESID 117 (F): C 177.389 177.389 176.746 0.643 RESID 117 (F): CA 61.945 61.945 60.492 1.452 RESID 117 (F): CB 38.939 38.939 39.246 -0.307 RESID 117 (F): H 8.419 8.419 7.476 0.943 RESID 118 (V): N 118.927 118.927 118.155 0.772 RESID 118 (V): HA 3.510 3.510 3.376 0.134 RESID 118 (V): C 177.452 177.452 177.523 -0.071 RESID 118 (V): CA 67.440 67.440 65.110 2.330 RESID 118 (V): CB 31.462 31.462 30.484 0.978 RESID 118 (V): H 8.509 8.509 8.529 -0.020 RESID 119 (F): N 118.638 118.638 121.501 -2.863 RESID 119 (F): HA 4.040 4.040 4.077 -0.037 RESID 119 (F): C 177.403 177.403 177.172 0.231 RESID 119 (F): CA 62.603 62.603 61.958 0.645 RESID 119 (F): CB 39.145 39.145 39.039 0.106 RESID 119 (F): H 8.477 8.477 7.614 0.863 RESID 120 (V): N 118.660 118.660 118.524 0.136 RESID 120 (V): HA 3.467 3.467 3.458 0.009 RESID 120 (V): C 177.851 177.851 176.597 1.254 RESID 120 (V): CA 67.436 67.436 65.472 1.964 RESID 120 (V): CB 31.659 31.659 31.659 0.000 RESID 120 (V): H 8.705 8.705 7.645 1.060 RESID 121 (C): N 117.055 117.055 117.456 -0.401 RESID 121 (C): HA 3.902 3.902 3.950 -0.048 RESID 121 (C): C 177.629 177.629 176.301 1.328 RESID 121 (C): CA 64.339 64.339 61.987 2.352 RESID 121 (C): CB 26.789 26.789 27.218 -0.429 RESID 121 (C): H 7.981 7.981 7.234 0.747 RESID 122 (V): N 120.422 120.422 121.411 -0.989 RESID 122 (V): HA 3.479 3.479 3.649 -0.170 RESID 122 (V): C 176.923 176.923 178.486 -1.563 RESID 122 (V): CA 67.261 67.261 67.069 0.192 RESID 122 (V): CB 32.126 32.126 31.219 0.907 RESID 122 (V): H 8.487 8.487 8.204 0.283 RESID 123 (F): N 117.927 117.927 119.576 -1.649 RESID 123 (F): HA 4.034 4.034 4.026 0.008 RESID 123 (F): C 178.151 178.151 176.641 1.510 RESID 123 (F): CA 62.094 62.094 60.904 1.190 RESID 123 (F): CB 38.637 38.637 38.341 0.296 RESID 123 (F): H 8.630 8.630 8.614 0.016 RESID 124 (G): N 106.539 106.539 105.353 1.186 RESID 124 (G): C 174.290 174.290 175.463 -1.173 RESID 124 (G): CA 47.551 47.551 46.628 0.923 RESID 124 (G): H 8.689 8.689 7.319 1.370 RESID 125 (T): N 117.059 117.059 116.599 0.460 RESID 125 (T): HA 3.649 3.649 3.846 -0.197 RESID 125 (T): C 176.231 176.231 176.802 -0.571 RESID 125 (T): CA 67.989 67.989 65.902 2.087 RESID 125 (T): H 7.553 7.553 8.095 -0.542 RESID 126 (I): N 119.538 119.538 120.576 -1.038 RESID 126 (I): HA 3.648 3.648 3.673 -0.025 RESID 126 (I): C 177.976 177.976 178.376 -0.400 RESID 126 (I): CA 65.715 65.715 63.038 2.677 RESID 126 (I): CB 37.830 37.830 36.251 1.579 RESID 126 (I): H 8.003 8.003 7.711 0.292 RESID 127 (G): N 105.404 105.404 108.085 -2.681 RESID 127 (G): C 174.597 174.597 175.935 -1.338 RESID 127 (G): CA 47.569 47.569 46.879 0.690 RESID 127 (G): H 8.438 8.438 7.502 0.936 RESID 128 (M): N 117.893 117.893 118.104 -0.211 RESID 128 (M): HA 4.153 4.153 4.461 -0.308 RESID 128 (M): C 177.815 177.815 178.097 -0.282 RESID 128 (M): CA 58.198 58.198 57.794 0.405 RESID 128 (M): CB 32.113 32.113 33.144 -1.031 RESID 128 (M): H 7.821 7.821 7.456 0.365 RESID 129 (F): N 116.018 116.018 121.494 -5.476 RESID 129 (F): HA 4.134 4.134 4.221 -0.087 RESID 129 (F): C 175.863 175.863 175.575 0.288 RESID 129 (F): CA 59.815 59.815 60.745 -0.930 RESID 129 (F): CB 39.090 39.090 39.048 0.042 RESID 129 (F): H 7.797 7.797 8.106 -0.309 RESID 130 (L): N 115.806 115.806 117.761 -1.955 RESID 130 (L): HA 4.338 4.338 4.267 0.071 RESID 130 (L): C 177.219 177.219 177.330 -0.111 RESID 130 (L): CA 55.467 55.467 54.812 0.655 RESID 130 (L): CB 42.424 42.424 42.101 0.323 RESID 130 (L): H 7.745 7.745 7.685 0.060 RESID 131 (Q): N 118.630 118.630 119.780 -1.150 RESID 131 (Q): HA 4.104 4.104 4.203 -0.099 RESID 131 (Q): CA 60.319 60.319 57.670 2.649 RESID 131 (Q): CB 26.821 26.821 27.633 -0.812 RESID 131 (Q): H 7.808 7.808 7.358 0.450 RESID 132 (P): HA 4.373 4.373 4.411 -0.038 RESID 132 (P): C 177.739 177.739 177.102 0.637 RESID 132 (P): CA 65.383 65.383 62.801 2.582 RESID 132 (P): CB 31.526 31.526 32.126 -0.600 RESID 133 (L): N 115.632 115.632 116.860 -1.228 RESID 133 (L): HA 4.064 4.064 4.220 -0.156 RESID 133 (L): C 176.918 176.918 176.231 0.687 RESID 133 (L): CA 56.401 56.401 56.808 -0.407 RESID 133 (L): CB 41.989 41.989 42.037 -0.048 RESID 133 (L): H 7.689 7.689 8.220 -0.531 RESID 134 (F): N 114.807 114.807 116.763 -1.956 RESID 134 (F): HA 4.529 4.529 4.719 -0.190 RESID 134 (F): C 175.245 175.245 175.253 -0.008 RESID 134 (F): CA 57.738 57.738 57.722 0.016 RESID 134 (F): CB 39.609 39.609 39.717 -0.108 RESID 134 (F): H 7.679 7.679 7.476 0.203 RESID 135 (Q): N 118.318 118.318 120.155 -1.837 RESID 135 (Q): HA 4.315 4.315 4.165 0.150 RESID 135 (Q): C 175.361 175.361 175.506 -0.145 RESID 135 (Q): CA 56.107 56.107 57.547 -1.440 RESID 135 (Q): CB 29.866 29.866 29.145 0.721 RESID 135 (Q): H 7.651 7.651 8.848 -1.197 RESID 136 (E): N 120.684 120.684 119.835 0.849 RESID 136 (E): HA 4.311 4.311 4.327 -0.016 RESID 136 (E): C 175.153 175.153 175.629 -0.476 RESID 136 (E): CA 56.475 56.475 57.041 -0.566 RESID 136 (E): CB 30.232 30.232 29.201 1.031 RESID 136 (E): H 8.109 8.109 8.596 -0.487 N HA C CA CB H RESID 4 (E): -1.291 -0.211 -0.200 0.886 -0.471 -0.410 RESID 5 (E): -0.361 -0.100 -0.854 -0.460 0.374 -0.197 RESID 6 (E): -0.601 -0.067 ----- -2.380 1.589 -0.514 RESID 7 (P): ----- -0.136 0.023 0.476 0.142 ----- RESID 8 (L): 0.346 -0.238 0.446 1.311 0.025 0.343 RESID 9 (F): -1.525 0.040 1.208 0.227 -0.235 0.330 RESID 10 (Y): -1.686 0.272 0.382 -0.318 -0.279 0.383 RESID 11 (T): 1.189 0.206 -0.530 1.258 0.080 0.206 RESID 12 (I): -0.284 0.050 -1.432 0.249 1.081 0.333 RESID 13 (N): -2.714 0.017 -1.250 0.226 1.557 0.309 RESID 14 (L): -3.650 0.503 -0.345 0.486 -0.451 0.273 RESID 15 (I): -1.404 -0.118 ----- 3.094 0.935 0.804 RESID 17 (P): ----- -0.314 -1.438 1.079 0.020 ----- RESID 18 (C): -5.237 -0.115 1.137 1.747 -0.252 -0.260 RESID 19 (V): 3.882 -0.374 0.191 2.372 1.514 0.863 RESID 20 (L): -0.403 0.049 -0.848 0.298 0.015 1.020 RESID 21 (I): -0.900 0.057 -0.856 -0.262 0.299 -0.260 RESID 22 (T): -1.154 -0.275 -0.344 1.491 0.698 0.156 RESID 23 (S): -1.569 -0.060 -1.372 2.070 0.038 0.395 RESID 24 (L): -2.081 -0.052 -1.257 -0.097 0.271 0.381 RESID 25 (A): -2.514 -0.194 -2.159 0.405 -0.072 0.296 RESID 26 (I): -3.683 -0.030 -0.498 -0.198 -0.204 -0.126 RESID 27 (L): -1.490 -0.073 -0.673 0.595 -0.144 0.078 RESID 28 (V): -5.983 -0.170 -0.027 -0.124 0.463 0.405 RESID 29 (F): -2.770 -0.031 -1.189 -0.920 0.132 0.101 RESID 30 (Y): -1.723 -0.235 -0.464 -1.997 -0.099 0.410 RESID 31 (L): 1.635 -0.354 ----- 1.607 -0.978 -0.194 RESID 32 (P): ----- ----- -0.048 ----- ----- ----- RESID 33 (S): 1.706 -0.299 0.262 2.270 ----- 0.390 RESID 34 (D): -3.719 -0.265 0.038 -0.275 0.462 -0.372 RESID 35 (C): -3.714 -0.405 -0.363 3.219 0.090 -0.051 RESID 36 (G): 0.419 ----- -0.814 0.757 ----- 0.243 RESID 37 (E): 1.760 0.195 -1.262 -0.962 -0.071 -0.175 RESID 38 (K): 4.635 0.159 -1.360 -0.680 0.296 -0.258 RESID 39 (M): -0.647 -0.032 -0.175 -0.777 -0.108 0.240 RESID 40 (T): 0.518 -0.287 -0.658 0.428 ----- 0.345 RESID 41 (L): -2.826 -0.007 -0.804 0.604 ----- -0.309 RESID 42 (C): -1.263 -0.084 -1.025 0.917 0.423 -0.624 RESID 43 (I): -2.660 -0.018 -0.627 -0.182 -0.091 0.681 RESID 44 (S): -0.217 -0.039 -0.231 0.529 -0.184 0.133 RESID 45 (V): -0.746 -0.234 -0.199 0.429 0.042 -0.402 RESID 46 (L): -0.340 -0.229 1.253 1.185 0.232 0.553 RESID 47 (L): 0.220 0.134 -0.458 -0.285 0.582 0.670 RESID 48 (A): -0.419 -0.229 -0.888 0.520 -0.183 0.660 RESID 49 (L): -1.457 -0.110 -1.424 0.568 1.155 0.744 RESID 50 (T): 0.400 -0.376 -0.639 1.791 ----- -0.234 RESID 51 (V): -2.166 -0.075 -0.791 0.682 0.332 0.555 RESID 52 (F): 0.945 -0.195 -1.378 -0.359 0.844 0.820 RESID 53 (L): -4.362 -0.060 0.801 -0.780 -0.096 0.139 RESID 54 (L): 0.426 0.002 0.673 0.292 0.430 -0.050 RESID 55 (L): -1.565 0.192 0.103 -0.689 -0.145 0.715 RESID 56 (I): -0.435 -0.279 -0.956 0.317 -0.232 0.353 RESID 57 (S): 0.287 -0.045 -0.472 -0.099 0.176 -0.453 RESID 58 (K): -1.442 -0.116 -0.167 -1.247 -2.011 0.041 RESID 59 (I): -3.326 -0.304 -0.153 3.785 -2.576 0.127 RESID 60 (V): -3.954 0.248 ----- -0.984 1.413 -0.738 RESID 61 (P): ----- 0.041 ----- 0.207 0.390 ----- RESID 62 (P): ----- 0.245 -0.691 -1.077 0.473 ----- RESID 63 (T): 1.686 0.419 -0.235 -2.701 1.228 0.014 RESID 64 (S): 1.071 -0.246 1.538 0.917 -0.594 0.561 RESID 65 (S): -0.713 -0.199 -1.379 0.463 -0.440 -0.420 RESID 66 (D): -2.609 0.049 -1.177 -2.227 -0.324 0.171 RESID 67 (S): 1.695 -0.336 ----- 0.067 0.024 0.028 RESID 68 (P): ----- -0.159 -0.564 0.978 -0.905 ----- RESID 69 (S): 1.312 -0.025 -0.744 -0.242 1.325 -0.575 RESID 70 (V): -1.893 -0.116 0.325 1.899 1.163 0.426 RESID 71 (G): 0.265 ----- -0.093 0.750 ----- 0.163 RESID 72 (E): -1.674 0.006 -0.406 0.865 0.239 0.703 RESID 73 (Y): 0.827 -0.339 1.416 2.564 1.199 0.447 RESID 74 (L): 0.810 -0.081 0.033 1.521 0.397 0.971 RESID 75 (M): -0.914 0.128 -0.345 -0.001 -0.012 0.752 RESID 76 (F): 1.707 -0.183 -0.546 0.822 1.136 0.948 RESID 77 (T): -2.315 -0.205 -0.357 0.668 -0.737 0.353 RESID 78 (M): -0.973 -0.065 0.979 -0.318 0.135 0.196 RESID 79 (V): 2.348 -0.313 -1.811 0.365 0.317 0.673 RESID 80 (L): -0.329 -0.218 0.883 0.600 -0.216 0.123 RESID 81 (V): 0.164 -0.271 -0.580 0.455 0.485 0.390 RESID 82 (T): -0.493 -0.293 -0.185 1.103 -0.446 -0.514 RESID 83 (F): -0.620 -0.109 0.521 -0.063 -0.042 0.870 RESID 84 (S): 2.558 0.122 -0.681 1.462 0.184 0.722 RESID 85 (I): 0.700 -0.228 -0.569 2.208 1.466 0.332 RESID 86 (V): -0.543 -0.188 -0.333 0.739 1.123 0.399 RESID 87 (T): 1.014 -0.047 -0.310 0.786 ----- 0.768 RESID 88 (S): -2.384 -0.079 -1.956 1.161 -0.047 -0.560 RESID 89 (V): -4.526 -0.141 ----- 0.875 ----- -0.090 RESID 90 (C): -1.816 -0.040 -1.552 -0.367 -0.567 0.109 RESID 91 (V): -3.776 0.008 -1.423 -2.163 0.011 0.374 RESID 92 (L): 0.799 0.201 -0.514 -1.696 -0.625 0.414 RESID 93 (N): 2.019 -0.221 1.286 1.190 0.054 -0.137 RESID 94 (V): -2.837 -0.365 0.645 1.792 -1.956 -0.725 RESID 95 (H): -4.747 -0.227 -0.346 -1.002 0.134 -0.202 RESID 96 (H): -0.503 -0.014 ----- -0.009 -0.350 -0.136 RESID 97 (R): ----- -0.177 0.587 0.528 0.042 ----- RESID 98 (S): 1.933 -0.096 ----- 0.334 -0.675 0.080 RESID 99 (P): ----- -0.017 0.314 -0.601 -0.083 ----- RESID 100 (E): 1.687 -0.138 1.735 0.416 -2.071 0.524 RESID 101 (T): -2.456 -0.214 0.400 -0.295 0.627 -0.292 RESID 102 (H): -1.510 0.370 -1.114 -1.536 -0.727 0.132 RESID 103 (T): -0.052 -0.050 0.325 -0.361 -0.142 0.315 RESID 104 (G): 0.965 ----- -0.059 0.602 ----- -0.371 RESID 105 (G): 0.843 ----- 1.121 1.319 ----- 0.550 RESID 106 (G): 1.845 ----- -0.084 -0.591 ----- -1.679 RESID 107 (G): 2.482 ----- -0.181 0.298 ----- -1.736 RESID 108 (G): 0.372 ----- -0.574 1.091 ----- 0.028 RESID 109 (I): -0.856 0.121 -0.079 -1.066 0.602 0.045 RESID 110 (D): 1.619 -0.237 -1.344 -1.008 0.313 -0.311 RESID 111 (R): -1.082 -0.160 -1.296 -0.026 0.207 0.315 RESID 112 (L): -1.962 -0.010 -0.357 -0.571 -0.110 0.062 RESID 113 (F): -2.373 -0.113 -1.035 0.679 0.100 0.228 RESID 114 (L): -1.518 -0.163 -0.086 -0.617 -0.227 -0.063 RESID 115 (W): -3.636 -0.035 -0.278 -0.473 -0.572 -0.662 RESID 116 (I): 3.394 -0.316 0.020 1.511 0.810 0.226 RESID 117 (F): -3.049 -0.359 0.643 1.452 -0.307 0.943 RESID 118 (V): 0.772 0.134 -0.071 2.330 0.978 -0.020 RESID 119 (F): -2.863 -0.037 0.231 0.645 0.106 0.863 RESID 120 (V): 0.136 0.009 1.254 1.964 0.000 1.060 RESID 121 (C): -0.401 -0.048 1.328 2.352 -0.429 0.747 RESID 122 (V): -0.989 -0.170 -1.563 0.192 0.907 0.283 RESID 123 (F): -1.649 0.008 1.510 1.190 0.296 0.016 RESID 124 (G): 1.186 ----- -1.173 0.923 ----- 1.370 RESID 125 (T): 0.460 -0.197 -0.571 2.087 ----- -0.542 RESID 126 (I): -1.038 -0.025 -0.400 2.677 1.579 0.292 RESID 127 (G): -2.681 ----- -1.338 0.690 ----- 0.936 RESID 128 (M): -0.211 -0.308 -0.282 0.405 -1.031 0.365 RESID 129 (F): -5.476 -0.087 0.288 -0.930 0.042 -0.309 RESID 130 (L): -1.955 0.071 -0.111 0.655 0.323 0.060 RESID 131 (Q): -1.150 -0.099 ----- 2.649 -0.812 0.450 RESID 132 (P): ----- -0.038 0.637 2.582 -0.600 ----- RESID 133 (L): -1.228 -0.156 0.687 -0.407 -0.048 -0.531 RESID 134 (F): -1.956 -0.190 -0.008 0.016 -0.108 0.203 RESID 135 (Q): -1.837 0.150 -0.145 -1.440 0.721 -1.197 RESID 136 (E): 0.849 -0.016 -0.476 -0.566 1.031 -0.487 DATA CS_STAT_INFO N RMS: 2.129 ppm Count: 124 Average Difference: 0.774 +/- 1.991 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 133 Average Difference: 0.083 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 123 Average Difference: 0.272 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 132 Average Difference: -0.435 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 0.744 ppm Count: 116 Average Difference: -0.091 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 124 Average Difference: -0.146 +/- 0.517 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 125.103 -0.447 RESID 3 (A): HA 4.206 4.206 4.859 -0.653 RESID 3 (A): C 178.133 178.133 177.490 0.643 RESID 3 (A): CA 53.685 53.685 51.558 2.127 RESID 3 (A): CB 19.083 19.083 19.104 -0.021 RESID 3 (A): H 8.402 8.402 8.399 0.003 RESID 4 (E): N 117.439 117.439 122.503 -5.064 RESID 4 (E): HA 4.129 4.129 4.409 -0.280 RESID 4 (E): C 176.534 176.534 175.143 1.391 RESID 4 (E): CA 57.424 57.424 56.282 1.142 RESID 4 (E): CB 29.884 29.884 30.445 -0.561 RESID 4 (E): H 8.219 8.219 8.763 -0.544 RESID 5 (E): N 118.815 118.815 119.019 -0.204 RESID 5 (E): HA 4.211 4.211 4.649 -0.438 RESID 5 (E): C 176.604 176.604 175.320 1.284 RESID 5 (E): CA 56.951 56.951 55.878 1.073 RESID 5 (E): CB 29.962 29.962 29.664 0.298 RESID 5 (E): H 7.992 7.992 8.161 -0.169 RESID 6 (E): N 121.446 121.446 124.944 -3.498 RESID 6 (E): HA 4.184 4.184 4.385 -0.201 RESID 6 (E): CA 57.421 57.421 57.010 0.411 RESID 6 (E): CB 28.983 28.983 29.086 -0.103 RESID 6 (E): H 8.148 8.148 8.812 -0.664 RESID 7 (P): HA 4.263 4.263 4.390 -0.127 RESID 7 (P): C 178.717 178.717 177.997 0.720 RESID 7 (P): CA 65.529 65.529 65.308 0.221 RESID 7 (P): CB 31.323 31.323 31.593 -0.271 RESID 8 (L): N 119.642 119.642 118.691 0.951 RESID 8 (L): HA 3.952 3.952 4.184 -0.232 RESID 8 (L): C 177.905 177.905 177.787 0.118 RESID 8 (L): CA 57.931 57.931 56.556 1.375 RESID 8 (L): CB 41.773 41.773 41.831 -0.058 RESID 8 (L): H 8.222 8.222 7.816 0.406 RESID 9 (F): N 118.625 118.625 119.692 -1.067 RESID 9 (F): HA 4.172 4.172 4.120 0.052 RESID 9 (F): C 177.620 177.620 176.500 1.120 RESID 9 (F): CA 61.072 61.072 60.876 0.196 RESID 9 (F): CB 38.838 38.838 39.256 -0.418 RESID 9 (F): H 8.071 8.071 7.692 0.379 RESID 10 (Y): N 117.829 117.829 119.069 -1.240 RESID 10 (Y): HA 4.190 4.190 4.213 -0.023 RESID 10 (Y): C 177.743 177.743 177.429 0.314 RESID 10 (Y): CA 61.209 61.209 62.230 -1.021 RESID 10 (Y): CB 38.715 38.715 38.514 0.201 RESID 10 (Y): H 8.204 8.204 7.886 0.318 RESID 11 (T): N 115.545 115.545 114.208 1.337 RESID 11 (T): HA 3.875 3.875 3.825 0.050 RESID 11 (T): C 175.937 175.937 176.431 -0.494 RESID 11 (T): CA 67.187 67.187 65.454 1.733 RESID 11 (T): CB 68.579 68.579 68.294 0.284 RESID 11 (T): H 7.934 7.934 8.067 -0.133 RESID 12 (I): N 120.096 120.096 120.096 0.000 RESID 12 (I): HA 3.682 3.682 3.602 0.080 RESID 12 (I): C 175.863 175.863 177.198 -1.335 RESID 12 (I): CA 64.821 64.821 65.352 -0.531 RESID 12 (I): CB 37.956 37.956 37.534 0.422 RESID 12 (I): H 8.172 8.172 7.598 0.574 RESID 13 (N): N 114.444 114.444 117.194 -2.750 RESID 13 (N): HA 4.393 4.393 4.348 0.045 RESID 13 (N): C 174.880 174.880 176.070 -1.190 RESID 13 (N): CA 55.257 55.257 55.174 0.083 RESID 13 (N): CB 39.546 39.546 38.262 1.284 RESID 13 (N): H 7.731 7.731 7.374 0.357 RESID 14 (L): N 115.306 115.306 119.171 -3.865 RESID 14 (L): HA 4.346 4.346 3.655 0.691 RESID 14 (L): C 177.427 177.427 177.618 -0.191 RESID 14 (L): CA 56.370 56.370 56.377 -0.007 RESID 14 (L): CB 41.766 41.766 42.113 -0.347 RESID 14 (L): H 7.381 7.381 7.074 0.307 RESID 15 (I): N 117.935 117.935 119.780 -1.845 RESID 15 (I): HA 3.598 3.598 3.938 -0.340 RESID 15 (I): CA 65.452 65.452 62.130 3.322 RESID 15 (I): CB 37.681 37.681 37.052 0.629 RESID 15 (I): H 8.135 8.135 7.261 0.874 RESID 17 (P): HA 4.046 4.046 4.375 -0.329 RESID 17 (P): C 177.518 177.518 178.961 -1.443 RESID 17 (P): CA 66.645 66.645 65.669 0.976 RESID 17 (P): CB 30.966 30.966 30.959 0.007 RESID 18 (C): N 113.411 113.411 118.276 -4.865 RESID 18 (C): HA 3.951 3.951 4.187 -0.236 RESID 18 (C): C 177.617 177.617 176.994 0.623 RESID 18 (C): CA 64.488 64.488 63.239 1.249 RESID 18 (C): CB 26.768 26.768 27.376 -0.608 RESID 18 (C): H 7.338 7.338 7.691 -0.353 RESID 19 (V): N 121.720 121.720 118.071 3.649 RESID 19 (V): HA 3.521 3.521 3.943 -0.422 RESID 19 (V): C 178.069 178.069 177.379 0.690 RESID 19 (V): CA 67.065 67.065 65.315 1.750 RESID 19 (V): CB 31.752 31.752 31.128 0.624 RESID 19 (V): H 8.587 8.587 7.947 0.640 RESID 20 (L): N 121.731 121.731 122.367 -0.636 RESID 20 (L): HA 4.021 4.021 4.064 -0.043 RESID 20 (L): C 177.989 177.989 178.505 -0.516 RESID 20 (L): CA 58.649 58.649 58.233 0.416 RESID 20 (L): CB 41.934 41.934 41.924 0.010 RESID 20 (L): H 8.344 8.344 7.425 0.919 RESID 21 (I): N 117.403 117.403 117.955 -0.552 RESID 21 (I): HA 3.669 3.669 3.582 0.087 RESID 21 (I): C 176.947 176.947 178.054 -1.107 RESID 21 (I): CA 65.356 65.356 65.724 -0.368 RESID 21 (I): CB 37.918 37.918 37.638 0.280 RESID 21 (I): H 8.371 8.371 8.642 -0.271 RESID 22 (T): N 115.544 115.544 115.217 0.327 RESID 22 (T): HA 3.681 3.681 4.040 -0.359 RESID 22 (T): C 176.073 176.073 176.912 -0.839 RESID 22 (T): CA 68.152 68.152 67.299 0.853 RESID 22 (T): CB 68.428 68.428 68.501 -0.073 RESID 22 (T): H 7.829 7.829 7.682 0.147 RESID 23 (S): N 116.192 116.192 117.292 -1.100 RESID 23 (S): HA 4.023 4.023 4.096 -0.073 RESID 23 (S): C 175.279 175.279 176.572 -1.293 RESID 23 (S): CA 63.884 63.884 62.053 1.831 RESID 23 (S): CB 62.971 62.971 62.882 0.089 RESID 23 (S): H 8.069 8.069 7.834 0.235 RESID 24 (L): N 120.855 120.855 123.077 -2.222 RESID 24 (L): HA 3.981 3.981 4.082 -0.101 RESID 24 (L): C 177.542 177.542 178.483 -0.941 RESID 24 (L): CA 58.036 58.036 57.853 0.183 RESID 24 (L): CB 41.941 41.941 41.860 0.081 RESID 24 (L): H 7.858 7.858 7.335 0.523 RESID 25 (A): N 119.507 119.507 121.632 -2.125 RESID 25 (A): HA 3.940 3.940 4.154 -0.214 RESID 25 (A): C 177.915 177.915 180.161 -2.246 RESID 25 (A): CA 55.612 55.612 55.185 0.427 RESID 25 (A): CB 18.251 18.251 18.201 0.050 RESID 25 (A): H 8.141 8.141 7.788 0.353 RESID 26 (I): N 115.689 115.689 119.057 -3.368 RESID 26 (I): HA 3.798 3.798 4.018 -0.220 RESID 26 (I): C 177.729 177.729 178.120 -0.391 RESID 26 (I): CA 65.340 65.340 65.052 0.288 RESID 26 (I): CB 37.830 37.830 38.261 -0.431 RESID 26 (I): H 8.012 8.012 7.658 0.354 RESID 27 (L): N 118.567 118.567 120.719 -2.152 RESID 27 (L): HA 4.006 4.006 4.171 -0.165 RESID 27 (L): C 178.364 178.364 178.873 -0.509 RESID 27 (L): CA 58.737 58.737 58.340 0.397 RESID 27 (L): CB 41.837 41.837 41.514 0.323 RESID 27 (L): H 8.045 8.045 8.016 0.029 RESID 28 (V): N 113.720 113.720 120.206 -6.486 RESID 28 (V): HA 3.575 3.575 3.673 -0.098 RESID 28 (V): C 177.809 177.809 177.922 -0.113 RESID 28 (V): CA 66.013 66.013 66.602 -0.589 RESID 28 (V): CB 32.050 32.050 31.589 0.461 RESID 28 (V): H 8.008 8.008 8.112 -0.104 RESID 29 (F): N 115.458 115.458 117.262 -1.804 RESID 29 (F): HA 4.209 4.209 4.199 0.010 RESID 29 (F): C 176.366 176.366 177.980 -1.614 RESID 29 (F): CA 60.858 60.858 62.098 -1.240 RESID 29 (F): CB 39.597 39.597 39.085 0.512 RESID 29 (F): H 7.915 7.915 7.620 0.295 RESID 30 (Y): N 115.649 115.649 117.204 -1.555 RESID 30 (Y): HA 4.241 4.241 4.460 -0.219 RESID 30 (Y): C 175.388 175.388 176.538 -1.150 RESID 30 (Y): CA 59.386 59.386 60.998 -1.612 RESID 30 (Y): CB 39.640 39.640 39.448 0.192 RESID 30 (Y): H 8.002 8.002 7.615 0.387 RESID 31 (L): N 121.144 121.144 121.413 -0.269 RESID 31 (L): HA 4.448 4.448 4.772 -0.324 RESID 31 (L): CA 54.149 54.149 52.136 2.013 RESID 31 (L): CB 42.336 42.336 42.383 -0.047 RESID 31 (L): H 7.514 7.514 7.937 -0.423 RESID 32 (P): C 176.530 176.530 176.761 -0.231 RESID 33 (S): N 115.448 115.448 120.417 -4.969 RESID 33 (S): HA 4.317 4.317 4.374 -0.057 RESID 33 (S): C 174.174 174.174 173.742 0.432 RESID 33 (S): CA 59.954 59.954 58.173 1.781 RESID 33 (S): H 8.370 8.370 8.546 -0.176 RESID 34 (D): N 119.694 119.694 119.854 -0.160 RESID 34 (D): HA 4.585 4.585 4.450 0.135 RESID 34 (D): C 175.971 175.971 175.201 0.770 RESID 34 (D): CA 54.442 54.442 54.979 -0.537 RESID 34 (D): CB 41.240 41.240 39.917 1.323 RESID 34 (D): H 8.209 8.209 8.352 -0.143 RESID 35 (C): N 114.872 114.872 118.923 -4.051 RESID 35 (C): HA 4.203 4.203 4.617 -0.414 RESID 35 (C): C 175.147 175.147 175.893 -0.746 RESID 35 (C): CA 61.121 61.121 58.948 2.173 RESID 35 (C): CB 27.886 27.886 26.866 1.020 RESID 35 (C): H 7.750 7.750 8.108 -0.358 RESID 36 (G): N 110.059 110.059 109.578 0.481 RESID 36 (G): C 174.391 174.391 175.131 -0.740 RESID 36 (G): CA 46.287 46.287 45.171 1.116 RESID 36 (G): H 8.357 8.357 8.180 0.177 RESID 37 (E): N 121.785 121.785 120.081 1.704 RESID 37 (E): HA 4.066 4.066 3.973 0.093 RESID 37 (E): C 176.536 176.536 178.071 -1.535 RESID 37 (E): CA 58.526 58.526 58.835 -0.309 RESID 37 (E): CB 29.730 29.730 29.442 0.288 RESID 37 (E): H 8.359 8.359 8.713 -0.354 RESID 38 (K): N 123.927 123.927 119.289 4.638 RESID 38 (K): HA 4.123 4.123 3.947 0.176 RESID 38 (K): C 177.544 177.544 178.968 -1.424 RESID 38 (K): CA 58.569 58.569 59.089 -0.520 RESID 38 (K): CB 31.677 31.677 31.631 0.046 RESID 38 (K): H 8.226 8.226 8.400 -0.174 RESID 39 (M): N 117.932 117.932 117.164 0.768 RESID 39 (M): HA 4.135 4.135 4.232 -0.097 RESID 39 (M): C 178.602 178.602 178.655 -0.053 RESID 39 (M): CA 58.851 58.851 59.449 -0.598 RESID 39 (M): CB 32.220 32.220 32.419 -0.199 RESID 39 (M): H 8.262 8.262 7.873 0.389 RESID 40 (T): N 117.201 117.201 116.535 0.666 RESID 40 (T): HA 3.673 3.673 3.992 -0.319 RESID 40 (T): C 175.927 175.927 176.516 -0.589 RESID 40 (T): CA 67.352 67.352 66.696 0.656 RESID 40 (T): H 8.341 8.341 7.573 0.768 RESID 41 (L): N 120.040 120.040 123.154 -3.114 RESID 41 (L): HA 4.052 4.052 4.111 -0.059 RESID 41 (L): C 177.809 177.809 177.972 -0.163 RESID 41 (L): CA 58.387 58.387 58.216 0.171 RESID 41 (L): H 8.181 8.181 8.209 -0.028 RESID 42 (C): N 117.556 117.556 118.318 -0.762 RESID 42 (C): HA 3.952 3.952 4.092 -0.140 RESID 42 (C): C 176.460 176.460 177.224 -0.764 RESID 42 (C): CA 64.496 64.496 62.816 1.680 RESID 42 (C): CB 26.833 26.833 26.747 0.086 RESID 42 (C): H 7.949 7.949 7.709 0.240 RESID 43 (I): N 117.336 117.336 119.227 -1.891 RESID 43 (I): HA 3.629 3.629 3.720 -0.091 RESID 43 (I): C 177.256 177.256 177.899 -0.643 RESID 43 (I): CA 65.075 65.075 64.632 0.443 RESID 43 (I): CB 37.944 37.944 37.784 0.160 RESID 43 (I): H 8.347 8.347 7.583 0.764 RESID 44 (S): N 116.243 116.243 116.788 -0.545 RESID 44 (S): HA 4.083 4.083 4.240 -0.157 RESID 44 (S): C 176.305 176.305 176.397 -0.092 RESID 44 (S): CA 63.348 63.348 61.963 1.385 RESID 44 (S): CB 62.954 62.954 63.386 -0.432 RESID 44 (S): H 8.064 8.064 7.755 0.309 RESID 45 (V): N 120.333 120.333 121.947 -1.614 RESID 45 (V): HA 3.516 3.516 3.834 -0.318 RESID 45 (V): C 177.247 177.247 177.175 0.072 RESID 45 (V): CA 66.938 66.938 65.983 0.955 RESID 45 (V): CB 31.760 31.760 31.855 -0.095 RESID 45 (V): H 8.036 8.036 8.518 -0.482 RESID 46 (L): N 119.430 119.430 119.952 -0.522 RESID 46 (L): HA 3.948 3.948 4.222 -0.274 RESID 46 (L): C 180.032 180.032 178.398 1.634 RESID 46 (L): CA 58.526 58.526 57.638 0.888 RESID 46 (L): CB 41.985 41.985 42.052 -0.067 RESID 46 (L): H 7.959 7.959 7.539 0.420 RESID 47 (L): N 121.110 121.110 120.644 0.466 RESID 47 (L): HA 3.998 3.998 4.019 -0.021 RESID 47 (L): C 177.985 177.985 178.226 -0.241 RESID 47 (L): CA 58.439 58.439 57.931 0.508 RESID 47 (L): CB 42.046 42.046 41.670 0.376 RESID 47 (L): H 8.695 8.695 7.328 1.367 RESID 48 (A): N 121.251 121.251 121.550 -0.299 RESID 48 (A): HA 3.845 3.845 4.016 -0.171 RESID 48 (A): C 178.834 178.834 179.542 -0.708 RESID 48 (A): CA 55.709 55.709 55.298 0.411 RESID 48 (A): CB 18.133 18.133 18.212 -0.079 RESID 48 (A): H 8.272 8.272 7.867 0.405 RESID 49 (L): N 116.290 116.290 117.860 -1.570 RESID 49 (L): HA 3.997 3.997 4.169 -0.172 RESID 49 (L): C 178.068 178.068 178.883 -0.815 RESID 49 (L): CA 58.308 58.308 57.891 0.417 RESID 49 (L): CB 41.946 41.946 42.047 -0.101 RESID 49 (L): H 8.526 8.526 7.721 0.805 RESID 50 (T): N 115.495 115.495 116.556 -1.061 RESID 50 (T): HA 3.692 3.692 4.047 -0.355 RESID 50 (T): C 176.061 176.061 176.560 -0.499 RESID 50 (T): CA 68.786 68.786 67.058 1.728 RESID 50 (T): H 7.996 7.996 7.548 0.448 RESID 51 (V): N 119.977 119.977 122.359 -2.382 RESID 51 (V): HA 3.496 3.496 3.631 -0.135 RESID 51 (V): C 177.063 177.063 177.641 -0.578 RESID 51 (V): CA 67.363 67.363 66.686 0.677 RESID 51 (V): CB 31.618 31.618 31.396 0.222 RESID 51 (V): H 8.145 8.145 7.765 0.380 RESID 52 (F): N 118.836 118.836 117.557 1.279 RESID 52 (F): HA 4.102 4.102 4.178 -0.076 RESID 52 (F): C 176.721 176.721 177.777 -1.056 RESID 52 (F): CA 61.639 61.639 61.966 -0.327 RESID 52 (F): CB 39.329 39.329 38.468 0.861 RESID 52 (F): H 8.354 8.354 7.487 0.867 RESID 53 (L): N 117.271 117.271 121.006 -3.735 RESID 53 (L): HA 3.872 3.872 3.950 -0.078 RESID 53 (L): C 179.184 179.184 178.390 0.794 RESID 53 (L): CA 57.857 57.857 58.735 -0.878 RESID 53 (L): CB 41.995 41.995 41.960 0.035 RESID 53 (L): H 8.438 8.438 7.975 0.463 RESID 54 (L): N 119.310 119.310 117.920 1.390 RESID 54 (L): HA 4.007 4.007 3.967 0.040 RESID 54 (L): C 179.224 179.224 179.481 -0.257 RESID 54 (L): CA 58.088 58.088 57.801 0.287 RESID 54 (L): CB 42.029 42.029 41.541 0.488 RESID 54 (L): H 8.147 8.147 7.907 0.240 RESID 55 (L): N 118.400 118.400 120.027 -1.627 RESID 55 (L): HA 4.100 4.100 3.922 0.178 RESID 55 (L): C 178.974 178.974 178.786 0.188 RESID 55 (L): CA 57.861 57.861 58.304 -0.443 RESID 55 (L): CB 41.972 41.972 42.263 -0.291 RESID 55 (L): H 8.096 8.096 7.311 0.785 RESID 56 (I): N 115.919 115.919 115.789 0.130 RESID 56 (I): HA 3.856 3.856 4.080 -0.224 RESID 56 (I): C 176.763 176.763 177.251 -0.488 RESID 56 (I): CA 63.511 63.511 63.218 0.293 RESID 56 (I): CB 37.689 37.689 38.180 -0.491 RESID 56 (I): H 8.028 8.028 7.639 0.389 RESID 57 (S): N 114.862 114.862 115.135 -0.273 RESID 57 (S): HA 4.178 4.178 4.185 -0.007 RESID 57 (S): C 175.258 175.258 175.993 -0.735 RESID 57 (S): CA 60.946 60.946 61.003 -0.057 RESID 57 (S): CB 63.558 63.558 63.389 0.169 RESID 57 (S): H 7.689 7.689 8.240 -0.551 RESID 58 (K): N 118.080 118.080 120.929 -2.849 RESID 58 (K): HA 4.287 4.287 4.370 -0.083 RESID 58 (K): C 176.668 176.668 176.471 0.197 RESID 58 (K): CA 56.107 56.107 57.517 -1.410 RESID 58 (K): CB 32.064 32.064 34.166 -2.102 RESID 58 (K): H 7.595 7.595 7.532 0.063 RESID 59 (I): N 116.926 116.926 120.465 -3.539 RESID 59 (I): HA 4.034 4.034 4.334 -0.300 RESID 59 (I): C 175.226 175.226 175.264 -0.038 RESID 59 (I): CA 62.384 62.384 60.014 2.370 RESID 59 (I): CB 38.073 38.073 40.919 -2.845 RESID 59 (I): H 7.706 7.706 7.540 0.166 RESID 60 (V): N 119.235 119.235 122.995 -3.760 RESID 60 (V): HA 4.326 4.326 4.023 0.303 RESID 60 (V): CA 59.747 59.747 60.915 -1.168 RESID 60 (V): CB 32.266 32.266 30.580 1.686 RESID 60 (V): H 7.586 7.586 8.368 -0.782 RESID 61 (P): HA 4.644 4.644 4.589 0.055 RESID 61 (P): CA 61.521 61.521 61.333 0.188 RESID 61 (P): CB 31.136 31.136 30.941 0.195 RESID 62 (P): HA 4.491 4.491 4.269 0.222 RESID 62 (P): C 176.912 176.912 176.569 0.343 RESID 62 (P): CA 63.243 63.243 64.725 -1.482 RESID 62 (P): CB 31.878 31.878 31.310 0.568 RESID 63 (T): N 111.607 111.607 111.099 0.508 RESID 63 (T): HA 4.447 4.447 4.280 0.167 RESID 63 (T): C 174.725 174.725 174.416 0.309 RESID 63 (T): CA 61.245 61.245 62.619 -1.374 RESID 63 (T): CB 69.807 69.807 68.637 1.170 RESID 63 (T): H 7.915 7.915 7.727 0.188 RESID 64 (S): N 116.516 116.516 119.532 -3.016 RESID 64 (S): HA 4.411 4.411 4.225 0.186 RESID 64 (S): C 174.580 174.580 173.468 1.112 RESID 64 (S): CA 58.608 58.608 59.383 -0.775 RESID 64 (S): CB 63.742 63.742 63.486 0.256 RESID 64 (S): H 8.127 8.127 7.520 0.607 RESID 65 (S): N 116.921 116.921 120.847 -3.926 RESID 65 (S): HA 4.453 4.453 4.577 -0.124 RESID 65 (S): C 174.100 174.100 173.317 0.783 RESID 65 (S): CA 58.584 58.584 57.798 0.786 RESID 65 (S): CB 63.668 63.668 64.225 -0.557 RESID 65 (S): H 8.169 8.169 8.126 0.043 RESID 66 (D): N 120.478 120.478 125.286 -4.808 RESID 66 (D): HA 4.624 4.624 4.409 0.215 RESID 66 (D): C 175.730 175.730 175.098 0.632 RESID 66 (D): CA 54.245 54.245 55.167 -0.923 RESID 66 (D): CB 41.195 41.195 40.889 0.306 RESID 66 (D): H 8.154 8.154 8.469 -0.315 RESID 67 (S): N 115.159 115.159 115.240 -0.081 RESID 67 (S): HA 4.528 4.528 4.283 0.245 RESID 67 (S): CA 56.493 56.493 58.237 -1.744 RESID 67 (S): CB 63.604 63.604 63.343 0.261 RESID 67 (S): H 7.930 7.930 8.360 -0.430 RESID 68 (P): HA 4.395 4.395 4.561 -0.166 RESID 68 (P): C 176.652 176.652 177.319 -0.667 RESID 68 (P): CA 63.593 63.593 62.725 0.868 RESID 68 (P): CB 31.352 31.352 32.452 -1.100 RESID 69 (S): N 115.859 115.859 117.489 -1.630 RESID 69 (S): HA 4.436 4.436 4.445 -0.009 RESID 69 (S): C 174.611 174.611 176.206 -1.595 RESID 69 (S): CA 58.264 58.264 59.560 -1.296 RESID 69 (S): CB 63.919 63.919 62.659 1.260 RESID 69 (S): H 8.256 8.256 8.563 -0.307 RESID 70 (V): N 117.241 117.241 118.987 -1.746 RESID 70 (V): HA 3.802 3.802 3.837 -0.035 RESID 70 (V): C 177.772 177.772 177.563 0.209 RESID 70 (V): CA 66.644 66.644 65.722 0.922 RESID 70 (V): CB 31.896 31.896 30.946 0.950 RESID 70 (V): H 8.211 8.211 7.972 0.239 RESID 71 (G): N 106.999 106.999 107.923 -0.924 RESID 71 (G): C 175.551 175.551 175.683 -0.132 RESID 71 (G): CA 47.245 47.245 46.716 0.529 RESID 71 (G): H 8.566 8.566 7.819 0.747 RESID 72 (E): N 121.376 121.376 122.534 -1.158 RESID 72 (E): HA 3.889 3.889 3.902 -0.013 RESID 72 (E): C 178.495 178.495 178.604 -0.109 RESID 72 (E): CA 60.118 60.118 59.490 0.628 RESID 72 (E): CB 29.590 29.590 29.329 0.261 RESID 72 (E): H 7.919 7.919 8.209 -0.290 RESID 73 (Y): N 117.643 117.643 121.119 -3.476 RESID 73 (Y): HA 4.062 4.062 4.090 -0.028 RESID 73 (Y): C 179.921 179.921 178.053 1.868 RESID 73 (Y): CA 62.130 62.130 61.938 0.192 RESID 73 (Y): CB 38.917 38.917 38.531 0.386 RESID 73 (Y): H 8.095 8.095 8.692 -0.597 RESID 74 (L): N 121.712 121.712 118.993 2.719 RESID 74 (L): HA 4.063 4.063 4.131 -0.068 RESID 74 (L): C 178.385 178.385 179.230 -0.845 RESID 74 (L): CA 58.474 58.474 57.350 1.124 RESID 74 (L): CB 41.938 41.938 41.105 0.833 RESID 74 (L): H 8.615 8.615 7.742 0.873 RESID 75 (M): N 119.087 119.087 120.289 -1.202 RESID 75 (M): HA 4.056 4.056 4.119 -0.063 RESID 75 (M): C 177.851 177.851 178.700 -0.849 RESID 75 (M): CA 59.166 59.166 59.260 -0.094 RESID 75 (M): CB 32.093 32.093 32.512 -0.419 RESID 75 (M): H 8.362 8.362 8.206 0.156 RESID 76 (F): N 117.788 117.788 117.529 0.259 RESID 76 (F): HA 4.105 4.105 4.244 -0.139 RESID 76 (F): C 177.305 177.305 177.839 -0.534 RESID 76 (F): CA 61.376 61.376 60.654 0.722 RESID 76 (F): CB 38.961 38.961 38.331 0.630 RESID 76 (F): H 8.471 8.471 8.676 -0.205 RESID 77 (T): N 115.298 115.298 117.337 -2.039 RESID 77 (T): HA 3.673 3.673 3.868 -0.195 RESID 77 (T): C 176.057 176.057 176.787 -0.730 RESID 77 (T): CA 68.423 68.423 67.367 1.056 RESID 77 (T): CB 68.204 68.204 68.897 -0.693 RESID 77 (T): H 8.179 8.179 7.950 0.229 RESID 78 (M): N 119.204 119.204 120.288 -1.084 RESID 78 (M): HA 4.092 4.092 4.196 -0.104 RESID 78 (M): C 179.421 179.421 178.499 0.922 RESID 78 (M): CA 58.810 58.810 58.378 0.432 RESID 78 (M): CB 32.176 32.176 31.699 0.477 RESID 78 (M): H 8.310 8.310 8.059 0.251 RESID 79 (V): N 122.115 122.115 119.830 2.285 RESID 79 (V): HA 3.492 3.492 3.647 -0.155 RESID 79 (V): C 176.866 176.866 178.384 -1.518 RESID 79 (V): CA 67.374 67.374 66.956 0.418 RESID 79 (V): CB 31.615 31.615 30.947 0.668 RESID 79 (V): H 8.239 8.239 7.639 0.600 RESID 80 (L): N 120.240 120.240 119.747 0.493 RESID 80 (L): HA 3.939 3.939 3.941 -0.002 RESID 80 (L): C 180.078 180.078 179.004 1.074 RESID 80 (L): CA 58.597 58.597 58.197 0.400 RESID 80 (L): CB 41.941 41.941 41.918 0.023 RESID 80 (L): H 8.058 8.058 7.604 0.454 RESID 81 (V): N 120.008 120.008 119.751 0.257 RESID 81 (V): HA 3.458 3.458 3.533 -0.075 RESID 81 (V): C 177.670 177.670 178.045 -0.375 RESID 81 (V): CA 67.337 67.337 67.379 -0.042 RESID 81 (V): CB 31.615 31.615 31.529 0.086 RESID 81 (V): H 8.800 8.800 8.725 0.075 RESID 82 (T): N 116.872 116.872 116.623 0.249 RESID 82 (T): HA 3.676 3.676 4.078 -0.402 RESID 82 (T): C 176.268 176.268 176.479 -0.211 RESID 82 (T): CA 68.590 68.590 67.064 1.526 RESID 82 (T): CB 68.468 68.468 68.761 -0.293 RESID 82 (T): H 8.109 8.109 8.483 -0.374 RESID 83 (F): N 119.777 119.777 121.134 -1.357 RESID 83 (F): HA 4.081 4.081 4.278 -0.197 RESID 83 (F): C 178.015 178.015 177.911 0.104 RESID 83 (F): CA 61.612 61.612 61.292 0.320 RESID 83 (F): CB 38.686 38.686 38.413 0.273 RESID 83 (F): H 8.754 8.754 7.879 0.875 RESID 84 (S): N 117.769 117.769 115.462 2.307 RESID 84 (S): HA 4.091 4.091 4.232 -0.141 RESID 84 (S): C 175.899 175.899 176.608 -0.709 RESID 84 (S): CA 63.269 63.269 62.751 0.518 RESID 84 (S): CB 62.962 62.962 63.348 -0.386 RESID 84 (S): H 8.335 8.335 8.358 -0.023 RESID 85 (I): N 122.986 122.986 121.815 1.171 RESID 85 (I): HA 3.649 3.649 3.769 -0.120 RESID 85 (I): C 177.778 177.778 177.817 -0.039 RESID 85 (I): CA 65.504 65.504 64.393 1.111 RESID 85 (I): CB 38.115 38.115 36.687 1.428 RESID 85 (I): H 8.187 8.187 7.946 0.241 RESID 86 (V): N 117.289 117.289 118.880 -1.591 RESID 86 (V): HA 3.509 3.509 3.643 -0.134 RESID 86 (V): C 177.816 177.816 178.254 -0.438 RESID 86 (V): CA 67.047 67.047 67.338 -0.291 RESID 86 (V): CB 31.597 31.597 30.918 0.679 RESID 86 (V): H 8.367 8.367 7.858 0.509 RESID 87 (T): N 116.788 116.788 115.531 1.257 RESID 87 (T): HA 3.758 3.758 3.982 -0.224 RESID 87 (T): C 176.095 176.095 176.729 -0.634 RESID 87 (T): CA 67.248 67.248 66.194 1.054 RESID 87 (T): H 8.007 8.007 7.507 0.500 RESID 88 (S): N 116.157 116.157 118.010 -1.853 RESID 88 (S): HA 4.018 4.018 4.275 -0.257 RESID 88 (S): C 174.932 174.932 176.232 -1.300 RESID 88 (S): CA 62.717 62.717 61.498 1.219 RESID 88 (S): CB 62.954 62.954 62.953 0.001 RESID 88 (S): H 7.662 7.662 7.771 -0.108 RESID 89 (V): N 117.956 117.956 121.067 -3.111 RESID 89 (V): HA 3.516 3.516 3.875 -0.359 RESID 89 (V): CA 67.266 67.266 64.355 2.911 RESID 89 (V): H 8.274 8.274 7.705 0.569 RESID 90 (C): N 116.319 116.319 118.073 -1.754 RESID 90 (C): HA 4.229 4.229 4.140 0.089 RESID 90 (C): C 175.174 175.174 176.179 -1.005 RESID 90 (C): CA 62.618 62.618 63.411 -0.793 RESID 90 (C): CB 26.791 26.791 27.333 -0.542 RESID 90 (C): H 7.654 7.654 7.460 0.194 RESID 91 (V): N 115.534 115.534 118.444 -2.910 RESID 91 (V): HA 3.626 3.626 3.834 -0.208 RESID 91 (V): C 176.038 176.038 177.554 -1.516 RESID 91 (V): CA 63.608 63.608 65.112 -1.504 RESID 91 (V): CB 31.922 31.922 32.063 -0.141 RESID 91 (V): H 7.760 7.760 7.948 -0.188 RESID 92 (L): N 119.713 119.713 120.598 -0.885 RESID 92 (L): HA 4.240 4.240 4.188 0.052 RESID 92 (L): C 176.769 176.769 176.663 0.106 RESID 92 (L): CA 55.590 55.590 56.582 -0.992 RESID 92 (L): CB 41.932 41.932 43.170 -1.238 RESID 92 (L): H 7.732 7.732 7.455 0.277 RESID 93 (N): N 117.817 117.817 114.367 3.450 RESID 93 (N): HA 4.676 4.676 4.829 -0.153 RESID 93 (N): C 174.955 174.955 172.930 2.025 RESID 93 (N): CA 53.255 53.255 53.440 -0.185 RESID 93 (N): CB 39.508 39.508 40.320 -0.812 RESID 93 (N): H 7.916 7.916 7.806 0.110 RESID 94 (V): N 118.650 118.650 125.231 -6.581 RESID 94 (V): HA 4.024 4.024 4.406 -0.382 RESID 94 (V): C 175.740 175.740 174.477 1.263 RESID 94 (V): CA 62.532 62.532 61.770 0.762 RESID 94 (V): CB 32.632 32.632 34.172 -1.540 RESID 94 (V): H 7.730 7.730 7.969 -0.239 RESID 95 (H): N 121.293 121.293 124.559 -3.266 RESID 95 (H): HA 4.619 4.619 4.601 0.018 RESID 95 (H): C 174.146 174.146 174.420 -0.274 RESID 95 (H): CA 55.582 55.582 56.481 -0.899 RESID 95 (H): CB 29.755 29.755 31.084 -1.329 RESID 95 (H): H 8.341 8.341 8.606 -0.265 RESID 96 (H): N 122.728 122.728 119.867 2.861 RESID 96 (H): HA 4.635 4.635 4.762 -0.127 RESID 96 (H): CA 55.582 55.582 56.136 -0.554 RESID 96 (H): CB 29.773 29.773 29.867 -0.094 RESID 96 (H): H 8.333 8.333 8.460 -0.127 RESID 97 (R): HA 4.295 4.295 4.489 -0.194 RESID 97 (R): C 175.776 175.776 175.028 0.748 RESID 97 (R): CA 56.230 56.230 56.118 0.112 RESID 97 (R): CB 31.030 31.030 30.860 0.170 RESID 98 (S): N 118.439 118.439 114.773 3.666 RESID 98 (S): HA 4.736 4.736 4.925 -0.189 RESID 98 (S): CA 56.614 56.614 55.671 0.943 RESID 98 (S): CB 63.622 63.622 63.709 -0.086 RESID 98 (S): H 8.250 8.250 7.972 0.278 RESID 99 (P): HA 4.394 4.394 4.442 -0.048 RESID 99 (P): C 176.879 176.879 177.102 -0.223 RESID 99 (P): CA 63.697 63.697 64.093 -0.396 RESID 99 (P): CB 32.046 32.046 32.252 -0.206 RESID 100 (E): N 120.297 120.297 119.562 0.735 RESID 100 (E): HA 4.299 4.299 4.481 -0.182 RESID 100 (E): C 176.576 176.576 176.043 0.533 RESID 100 (E): CA 56.467 56.467 55.653 0.814 RESID 100 (E): CB 29.944 29.944 31.143 -1.199 RESID 100 (E): H 8.391 8.391 8.141 0.250 RESID 101 (T): N 114.144 114.144 117.819 -3.675 RESID 101 (T): HA 4.280 4.280 4.374 -0.094 RESID 101 (T): C 174.515 174.515 174.172 0.343 RESID 101 (T): CA 61.975 61.975 62.362 -0.387 RESID 101 (T): CB 69.817 69.817 68.850 0.967 RESID 101 (T): H 7.946 7.946 8.500 -0.554 RESID 102 (H): N 120.429 120.429 128.603 -8.174 RESID 102 (H): HA 4.750 4.750 4.807 -0.057 RESID 102 (H): C 174.764 174.764 173.989 0.775 RESID 102 (H): CA 55.685 55.685 55.890 -0.205 RESID 102 (H): CB 29.245 29.245 29.861 -0.616 RESID 102 (H): H 8.459 8.459 8.498 -0.039 RESID 103 (T): N 114.319 114.319 118.278 -3.959 RESID 103 (T): HA 4.345 4.345 4.337 0.008 RESID 103 (T): C 175.087 175.087 174.527 0.560 RESID 103 (T): CA 61.976 61.976 60.641 1.335 RESID 103 (T): CB 69.831 69.831 70.016 -0.185 RESID 103 (T): H 8.068 8.068 8.162 -0.094 RESID 104 (G): N 111.143 111.143 109.619 1.524 RESID 104 (G): C 174.757 174.757 174.374 0.383 RESID 104 (G): CA 45.602 45.602 44.717 0.885 RESID 104 (G): H 8.389 8.389 8.187 0.202 RESID 105 (G): N 108.642 108.642 109.302 -0.660 RESID 105 (G): C 174.892 174.892 174.877 0.015 RESID 105 (G): CA 45.602 45.602 44.563 1.039 RESID 105 (G): H 8.272 8.272 8.005 0.267 RESID 106 (G): N 108.820 108.820 107.182 1.638 RESID 106 (G): C 174.886 174.886 174.841 0.045 RESID 106 (G): CA 45.602 45.602 44.516 1.086 RESID 106 (G): H 8.359 8.359 8.116 0.243 RESID 107 (G): N 108.550 108.550 105.790 2.760 RESID 107 (G): C 174.886 174.886 175.717 -0.831 RESID 107 (G): CA 45.602 45.602 45.036 0.566 RESID 107 (G): H 8.338 8.338 8.268 0.070 RESID 108 (G): N 108.519 108.519 109.900 -1.381 RESID 108 (G): C 175.411 175.411 175.153 0.258 RESID 108 (G): CA 45.807 45.807 44.357 1.450 RESID 108 (G): H 8.336 8.336 8.131 0.205 RESID 109 (I): N 120.914 120.914 121.855 -0.941 RESID 109 (I): HA 3.976 3.976 3.824 0.152 RESID 109 (I): C 176.019 176.019 176.033 -0.014 RESID 109 (I): CA 62.927 62.927 64.214 -1.287 RESID 109 (I): CB 38.073 38.073 38.008 0.065 RESID 109 (I): H 8.233 8.233 7.984 0.249 RESID 110 (D): N 121.149 121.149 119.958 1.191 RESID 110 (D): HA 4.252 4.252 4.369 -0.117 RESID 110 (D): C 177.648 177.648 178.792 -1.144 RESID 110 (D): CA 56.801 56.801 57.825 -1.024 RESID 110 (D): CB 40.181 40.181 39.762 0.419 RESID 110 (D): H 8.369 8.369 8.687 -0.318 RESID 111 (R): N 119.198 119.198 119.799 -0.601 RESID 111 (R): HA 3.989 3.989 4.219 -0.230 RESID 111 (R): C 177.502 177.502 178.763 -1.261 RESID 111 (R): CA 58.720 58.720 58.554 0.166 RESID 111 (R): CB 30.103 30.103 30.058 0.045 RESID 111 (R): H 7.835 7.835 8.201 -0.366 RESID 112 (L): N 118.935 118.935 121.706 -2.771 RESID 112 (L): HA 4.003 4.003 4.145 -0.142 RESID 112 (L): C 178.356 178.356 178.178 0.178 RESID 112 (L): CA 58.235 58.235 58.897 -0.662 RESID 112 (L): CB 41.743 41.743 42.070 -0.327 RESID 112 (L): H 7.783 7.783 8.253 -0.470 RESID 113 (F): N 116.117 116.117 119.124 -3.007 RESID 113 (F): HA 4.084 4.084 4.221 -0.137 RESID 113 (F): C 177.092 177.092 177.549 -0.457 RESID 113 (F): CA 62.392 62.392 61.310 1.082 RESID 113 (F): CB 38.891 38.891 39.153 -0.262 RESID 113 (F): H 8.072 8.072 8.219 -0.147 RESID 114 (L): N 118.710 118.710 119.735 -1.025 RESID 114 (L): HA 4.001 4.001 4.048 -0.047 RESID 114 (L): C 178.210 178.210 178.693 -0.483 RESID 114 (L): CA 58.509 58.509 58.394 0.115 RESID 114 (L): CB 41.784 41.784 41.011 0.773 RESID 114 (L): H 7.881 7.881 7.672 0.209 RESID 115 (W): N 117.801 117.801 121.961 -4.160 RESID 115 (W): HA 4.282 4.282 4.318 -0.036 RESID 115 (W): C 178.536 178.536 178.755 -0.219 RESID 115 (W): CA 60.744 60.744 61.520 -0.776 RESID 115 (W): CB 29.125 29.125 29.275 -0.150 RESID 115 (W): H 7.925 7.925 8.201 -0.276 RESID 116 (I): N 118.212 118.212 115.930 2.282 RESID 116 (I): HA 3.694 3.694 3.400 0.294 RESID 116 (I): C 177.423 177.423 177.396 0.027 RESID 116 (I): CA 65.987 65.987 64.384 1.603 RESID 116 (I): CB 38.151 38.151 37.386 0.765 RESID 116 (I): H 8.355 8.355 7.856 0.499 RESID 117 (F): N 119.509 119.509 122.104 -2.595 RESID 117 (F): HA 4.094 4.094 4.172 -0.078 RESID 117 (F): C 177.389 177.389 176.429 0.960 RESID 117 (F): CA 61.945 61.945 60.607 1.338 RESID 117 (F): CB 38.939 38.939 38.955 -0.016 RESID 117 (F): H 8.419 8.419 7.354 1.065 RESID 118 (V): N 118.927 118.927 119.900 -0.973 RESID 118 (V): HA 3.510 3.510 3.347 0.163 RESID 118 (V): C 177.452 177.452 177.941 -0.489 RESID 118 (V): CA 67.440 67.440 65.589 1.851 RESID 118 (V): CB 31.462 31.462 30.944 0.518 RESID 118 (V): H 8.509 8.509 8.240 0.269 RESID 119 (F): N 118.638 118.638 120.653 -2.015 RESID 119 (F): HA 4.040 4.040 4.031 0.009 RESID 119 (F): C 177.403 177.403 176.989 0.414 RESID 119 (F): CA 62.603 62.603 62.302 0.301 RESID 119 (F): CB 39.145 39.145 38.809 0.336 RESID 119 (F): H 8.477 8.477 7.793 0.684 RESID 120 (V): N 118.660 118.660 119.266 -0.606 RESID 120 (V): HA 3.467 3.467 3.742 -0.275 RESID 120 (V): C 177.851 177.851 177.269 0.582 RESID 120 (V): CA 67.436 67.436 65.786 1.650 RESID 120 (V): CB 31.659 31.659 31.815 -0.156 RESID 120 (V): H 8.705 8.705 7.616 1.089 RESID 121 (C): N 117.055 117.055 116.565 0.490 RESID 121 (C): HA 3.902 3.902 4.263 -0.361 RESID 121 (C): C 177.629 177.629 175.456 2.173 RESID 121 (C): CA 64.339 64.339 60.445 3.894 RESID 121 (C): CB 26.789 26.789 26.139 0.650 RESID 121 (C): H 7.981 7.981 7.418 0.563 RESID 122 (V): N 120.422 120.422 120.255 0.167 RESID 122 (V): HA 3.479 3.479 3.790 -0.311 RESID 122 (V): C 176.923 176.923 177.782 -0.859 RESID 122 (V): CA 67.261 67.261 66.128 1.133 RESID 122 (V): CB 32.126 32.126 31.646 0.480 RESID 122 (V): H 8.487 8.487 7.227 1.260 RESID 123 (F): N 117.927 117.927 120.304 -2.377 RESID 123 (F): HA 4.034 4.034 4.060 -0.026 RESID 123 (F): C 178.151 178.151 177.605 0.546 RESID 123 (F): CA 62.094 62.094 61.741 0.353 RESID 123 (F): CB 38.637 38.637 38.605 0.032 RESID 123 (F): H 8.630 8.630 8.496 0.134 RESID 124 (G): N 106.539 106.539 105.317 1.222 RESID 124 (G): C 174.290 174.290 175.535 -1.245 RESID 124 (G): CA 47.551 47.551 47.198 0.353 RESID 124 (G): H 8.689 8.689 7.874 0.815 RESID 125 (T): N 117.059 117.059 119.386 -2.327 RESID 125 (T): HA 3.649 3.649 3.844 -0.195 RESID 125 (T): C 176.231 176.231 176.693 -0.462 RESID 125 (T): CA 67.989 67.989 66.668 1.321 RESID 125 (T): H 7.553 7.553 7.293 0.260 RESID 126 (I): N 119.538 119.538 120.819 -1.281 RESID 126 (I): HA 3.648 3.648 3.591 0.057 RESID 126 (I): C 177.976 177.976 177.966 0.010 RESID 126 (I): CA 65.715 65.715 64.777 0.938 RESID 126 (I): CB 37.830 37.830 37.590 0.240 RESID 126 (I): H 8.003 8.003 8.069 -0.066 RESID 127 (G): N 105.404 105.404 107.702 -2.298 RESID 127 (G): C 174.597 174.597 176.530 -1.933 RESID 127 (G): CA 47.569 47.569 46.974 0.595 RESID 127 (G): H 8.438 8.438 7.793 0.645 RESID 128 (M): N 117.893 117.893 119.329 -1.436 RESID 128 (M): HA 4.153 4.153 4.274 -0.121 RESID 128 (M): C 177.815 177.815 177.828 -0.013 RESID 128 (M): CA 58.198 58.198 57.777 0.421 RESID 128 (M): CB 32.113 32.113 32.437 -0.324 RESID 128 (M): H 7.821 7.821 7.519 0.302 RESID 129 (F): N 116.018 116.018 120.930 -4.912 RESID 129 (F): HA 4.134 4.134 4.305 -0.171 RESID 129 (F): C 175.863 175.863 175.522 0.341 RESID 129 (F): CA 59.815 59.815 60.401 -0.586 RESID 129 (F): CB 39.090 39.090 39.501 -0.410 RESID 129 (F): H 7.797 7.797 7.868 -0.071 RESID 130 (L): N 115.806 115.806 116.990 -1.184 RESID 130 (L): HA 4.338 4.338 4.187 0.151 RESID 130 (L): C 177.219 177.219 177.436 -0.217 RESID 130 (L): CA 55.467 55.467 54.562 0.905 RESID 130 (L): CB 42.424 42.424 41.885 0.539 RESID 130 (L): H 7.745 7.745 7.541 0.204 RESID 131 (Q): N 118.630 118.630 119.690 -1.060 RESID 131 (Q): HA 4.104 4.104 4.130 -0.026 RESID 131 (Q): CA 60.319 60.319 57.933 2.386 RESID 131 (Q): CB 26.821 26.821 27.521 -0.700 RESID 131 (Q): H 7.808 7.808 7.317 0.491 RESID 132 (P): HA 4.373 4.373 4.361 0.012 RESID 132 (P): C 177.739 177.739 177.054 0.685 RESID 132 (P): CA 65.383 65.383 62.481 2.902 RESID 132 (P): CB 31.526 31.526 32.220 -0.694 RESID 133 (L): N 115.632 115.632 117.353 -1.721 RESID 133 (L): HA 4.064 4.064 4.202 -0.138 RESID 133 (L): C 176.918 176.918 176.200 0.718 RESID 133 (L): CA 56.401 56.401 56.438 -0.037 RESID 133 (L): CB 41.989 41.989 42.363 -0.374 RESID 133 (L): H 7.689 7.689 8.470 -0.781 RESID 134 (F): N 114.807 114.807 115.749 -0.942 RESID 134 (F): HA 4.529 4.529 4.667 -0.138 RESID 134 (F): C 175.245 175.245 175.325 -0.080 RESID 134 (F): CA 57.738 57.738 57.345 0.393 RESID 134 (F): CB 39.609 39.609 40.406 -0.797 RESID 134 (F): H 7.679 7.679 7.247 0.432 RESID 135 (Q): N 118.318 118.318 119.895 -1.577 RESID 135 (Q): HA 4.315 4.315 4.106 0.209 RESID 135 (Q): C 175.361 175.361 175.245 0.116 RESID 135 (Q): CA 56.107 56.107 57.687 -1.580 RESID 135 (Q): CB 29.866 29.866 29.074 0.792 RESID 135 (Q): H 7.651 7.651 8.877 -1.226 RESID 136 (E): N 120.684 120.684 119.288 1.396 RESID 136 (E): HA 4.311 4.311 4.252 0.059 RESID 136 (E): C 175.153 175.153 175.621 -0.468 RESID 136 (E): CA 56.475 56.475 56.969 -0.494 RESID 136 (E): CB 30.232 30.232 29.015 1.217 RESID 136 (E): H 8.109 8.109 8.524 -0.415 N HA C CA CB H RESID 4 (E): -5.064 -0.280 1.391 1.142 -0.561 -0.544 RESID 5 (E): -0.204 -0.438 1.284 1.073 0.298 -0.169 RESID 6 (E): -3.498 -0.201 ----- 0.411 -0.103 -0.664 RESID 7 (P): ----- -0.127 0.720 0.221 -0.271 ----- RESID 8 (L): 0.951 -0.232 0.118 1.375 -0.058 0.406 RESID 9 (F): -1.067 0.052 1.120 0.196 -0.418 0.379 RESID 10 (Y): -1.240 -0.023 0.314 -1.021 0.201 0.318 RESID 11 (T): 1.337 0.050 -0.494 1.733 0.284 -0.133 RESID 12 (I): 0.000 0.080 -1.335 -0.531 0.422 0.574 RESID 13 (N): -2.750 0.045 -1.190 0.083 1.284 0.357 RESID 14 (L): -3.865 0.691 -0.191 -0.007 -0.347 0.307 RESID 15 (I): -1.845 -0.340 ----- 3.322 0.629 0.874 RESID 17 (P): ----- -0.329 -1.443 0.976 0.007 ----- RESID 18 (C): -4.865 -0.236 0.623 1.249 -0.608 -0.353 RESID 19 (V): 3.649 -0.422 0.690 1.750 0.624 0.640 RESID 20 (L): -0.636 -0.043 -0.516 0.416 0.010 0.919 RESID 21 (I): -0.552 0.087 -1.107 -0.368 0.280 -0.271 RESID 22 (T): 0.327 -0.359 -0.839 0.853 -0.073 0.147 RESID 23 (S): -1.100 -0.073 -1.293 1.831 0.089 0.235 RESID 24 (L): -2.222 -0.101 -0.941 0.183 0.081 0.523 RESID 25 (A): -2.125 -0.214 -2.246 0.427 0.050 0.353 RESID 26 (I): -3.368 -0.220 -0.391 0.288 -0.431 0.354 RESID 27 (L): -2.152 -0.165 -0.509 0.397 0.323 0.029 RESID 28 (V): -6.486 -0.098 -0.113 -0.589 0.461 -0.104 RESID 29 (F): -1.804 0.010 -1.614 -1.240 0.512 0.295 RESID 30 (Y): -1.555 -0.219 -1.150 -1.612 0.192 0.387 RESID 31 (L): -0.269 -0.324 ----- 2.013 -0.047 -0.423 RESID 32 (P): ----- ----- -0.231 ----- ----- ----- RESID 33 (S): -4.969 -0.057 0.432 1.781 ----- -0.176 RESID 34 (D): -0.160 0.135 0.770 -0.537 1.323 -0.143 RESID 35 (C): -4.051 -0.414 -0.746 2.173 1.020 -0.358 RESID 36 (G): 0.481 ----- -0.740 1.116 ----- 0.177 RESID 37 (E): 1.704 0.093 -1.535 -0.309 0.288 -0.354 RESID 38 (K): 4.638 0.176 -1.424 -0.520 0.046 -0.174 RESID 39 (M): 0.768 -0.097 -0.053 -0.598 -0.199 0.389 RESID 40 (T): 0.666 -0.319 -0.589 0.656 ----- 0.768 RESID 41 (L): -3.114 -0.059 -0.163 0.171 ----- -0.028 RESID 42 (C): -0.762 -0.140 -0.764 1.680 0.086 0.240 RESID 43 (I): -1.891 -0.091 -0.643 0.443 0.160 0.764 RESID 44 (S): -0.545 -0.157 -0.092 1.385 -0.432 0.309 RESID 45 (V): -1.614 -0.318 0.072 0.955 -0.095 -0.482 RESID 46 (L): -0.522 -0.274 1.634 0.888 -0.067 0.420 RESID 47 (L): 0.466 -0.021 -0.241 0.508 0.376 1.367 RESID 48 (A): -0.299 -0.171 -0.708 0.411 -0.079 0.405 RESID 49 (L): -1.570 -0.172 -0.815 0.417 -0.101 0.805 RESID 50 (T): -1.061 -0.355 -0.499 1.728 ----- 0.448 RESID 51 (V): -2.382 -0.135 -0.578 0.677 0.222 0.380 RESID 52 (F): 1.279 -0.076 -1.056 -0.327 0.861 0.867 RESID 53 (L): -3.735 -0.078 0.794 -0.878 0.035 0.463 RESID 54 (L): 1.390 0.040 -0.257 0.287 0.488 0.240 RESID 55 (L): -1.627 0.178 0.188 -0.443 -0.291 0.785 RESID 56 (I): 0.130 -0.224 -0.488 0.293 -0.491 0.389 RESID 57 (S): -0.273 -0.007 -0.735 -0.057 0.169 -0.551 RESID 58 (K): -2.849 -0.083 0.197 -1.410 -2.102 0.063 RESID 59 (I): -3.539 -0.300 -0.038 2.370 -2.845 0.166 RESID 60 (V): -3.760 0.303 ----- -1.168 1.686 -0.782 RESID 61 (P): ----- 0.055 ----- 0.188 0.195 ----- RESID 62 (P): ----- 0.222 0.343 -1.482 0.568 ----- RESID 63 (T): 0.508 0.167 0.309 -1.374 1.170 0.188 RESID 64 (S): -3.016 0.186 1.112 -0.775 0.256 0.607 RESID 65 (S): -3.926 -0.124 0.783 0.786 -0.557 0.043 RESID 66 (D): -4.808 0.215 0.632 -0.923 0.306 -0.315 RESID 67 (S): -0.081 0.245 ----- -1.744 0.261 -0.430 RESID 68 (P): ----- -0.166 -0.667 0.868 -1.100 ----- RESID 69 (S): -1.630 -0.009 -1.595 -1.296 1.260 -0.307 RESID 70 (V): -1.746 -0.035 0.209 0.922 0.950 0.239 RESID 71 (G): -0.924 ----- -0.132 0.529 ----- 0.747 RESID 72 (E): -1.158 -0.013 -0.109 0.628 0.261 -0.290 RESID 73 (Y): -3.476 -0.028 1.868 0.192 0.386 -0.597 RESID 74 (L): 2.719 -0.068 -0.845 1.124 0.833 0.873 RESID 75 (M): -1.202 -0.063 -0.849 -0.094 -0.419 0.156 RESID 76 (F): 0.259 -0.139 -0.534 0.722 0.630 -0.205 RESID 77 (T): -2.039 -0.195 -0.730 1.056 -0.693 0.229 RESID 78 (M): -1.084 -0.104 0.922 0.432 0.477 0.251 RESID 79 (V): 2.285 -0.155 -1.518 0.418 0.668 0.600 RESID 80 (L): 0.493 -0.002 1.074 0.400 0.023 0.454 RESID 81 (V): 0.257 -0.075 -0.375 -0.042 0.086 0.075 RESID 82 (T): 0.249 -0.402 -0.211 1.526 -0.293 -0.374 RESID 83 (F): -1.357 -0.197 0.104 0.320 0.273 0.875 RESID 84 (S): 2.307 -0.141 -0.709 0.518 -0.386 -0.023 RESID 85 (I): 1.171 -0.120 -0.039 1.111 1.428 0.241 RESID 86 (V): -1.591 -0.134 -0.438 -0.291 0.679 0.509 RESID 87 (T): 1.257 -0.224 -0.634 1.054 ----- 0.500 RESID 88 (S): -1.853 -0.257 -1.300 1.219 0.001 -0.108 RESID 89 (V): -3.111 -0.359 ----- 2.911 ----- 0.569 RESID 90 (C): -1.754 0.089 -1.005 -0.793 -0.542 0.194 RESID 91 (V): -2.910 -0.208 -1.516 -1.504 -0.141 -0.188 RESID 92 (L): -0.885 0.052 0.106 -0.992 -1.238 0.277 RESID 93 (N): 3.450 -0.153 2.025 -0.185 -0.812 0.110 RESID 94 (V): -6.581 -0.382 1.263 0.762 -1.540 -0.239 RESID 95 (H): -3.266 0.018 -0.274 -0.899 -1.329 -0.265 RESID 96 (H): 2.861 -0.127 ----- -0.554 -0.094 -0.127 RESID 97 (R): ----- -0.194 0.748 0.112 0.170 ----- RESID 98 (S): 3.666 -0.189 ----- 0.943 -0.086 0.278 RESID 99 (P): ----- -0.048 -0.223 -0.396 -0.206 ----- RESID 100 (E): 0.735 -0.182 0.533 0.814 -1.199 0.250 RESID 101 (T): -3.675 -0.094 0.343 -0.387 0.967 -0.554 RESID 102 (H): -8.174 -0.057 0.775 -0.205 -0.616 -0.039 RESID 103 (T): -3.959 0.008 0.560 1.335 -0.185 -0.094 RESID 104 (G): 1.524 ----- 0.383 0.885 ----- 0.202 RESID 105 (G): -0.660 ----- 0.015 1.039 ----- 0.267 RESID 106 (G): 1.638 ----- 0.045 1.086 ----- 0.243 RESID 107 (G): 2.760 ----- -0.831 0.566 ----- 0.070 RESID 108 (G): -1.381 ----- 0.258 1.450 ----- 0.205 RESID 109 (I): -0.941 0.152 -0.014 -1.287 0.065 0.249 RESID 110 (D): 1.191 -0.117 -1.144 -1.024 0.419 -0.318 RESID 111 (R): -0.601 -0.230 -1.261 0.166 0.045 -0.366 RESID 112 (L): -2.771 -0.142 0.178 -0.662 -0.327 -0.470 RESID 113 (F): -3.007 -0.137 -0.457 1.082 -0.262 -0.147 RESID 114 (L): -1.025 -0.047 -0.483 0.115 0.773 0.209 RESID 115 (W): -4.160 -0.036 -0.219 -0.776 -0.150 -0.276 RESID 116 (I): 2.282 0.294 0.027 1.603 0.765 0.499 RESID 117 (F): -2.595 -0.078 0.960 1.338 -0.016 1.065 RESID 118 (V): -0.973 0.163 -0.489 1.851 0.518 0.269 RESID 119 (F): -2.015 0.009 0.414 0.301 0.336 0.684 RESID 120 (V): -0.606 -0.275 0.582 1.650 -0.156 1.089 RESID 121 (C): 0.490 -0.361 2.173 3.894 0.650 0.563 RESID 122 (V): 0.167 -0.311 -0.859 1.133 0.480 1.260 RESID 123 (F): -2.377 -0.026 0.546 0.353 0.032 0.134 RESID 124 (G): 1.222 ----- -1.245 0.353 ----- 0.815 RESID 125 (T): -2.327 -0.195 -0.462 1.321 ----- 0.260 RESID 126 (I): -1.281 0.057 0.010 0.938 0.240 -0.066 RESID 127 (G): -2.298 ----- -1.933 0.595 ----- 0.645 RESID 128 (M): -1.436 -0.121 -0.013 0.421 -0.324 0.302 RESID 129 (F): -4.912 -0.171 0.341 -0.586 -0.410 -0.071 RESID 130 (L): -1.184 0.151 -0.217 0.905 0.539 0.204 RESID 131 (Q): -1.060 -0.026 ----- 2.386 -0.700 0.491 RESID 132 (P): ----- 0.012 0.685 2.902 -0.694 ----- RESID 133 (L): -1.721 -0.138 0.718 -0.037 -0.374 -0.781 RESID 134 (F): -0.942 -0.138 -0.080 0.393 -0.797 0.432 RESID 135 (Q): -1.577 0.209 0.116 -1.580 0.792 -1.226 RESID 136 (E): 1.396 0.059 -0.468 -0.494 1.217 -0.415 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 124 Average Difference: 1.123 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 133 Average Difference: 0.081 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 123 Average Difference: 0.158 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 132 Average Difference: -0.437 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 116 Average Difference: -0.051 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 124 Average Difference: -0.169 +/- 0.453 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 121.420 3.236 RESID 3 (A): HA 4.206 4.206 4.525 -0.319 RESID 3 (A): C 178.133 178.133 177.445 0.688 RESID 3 (A): CA 53.685 53.685 52.312 1.373 RESID 3 (A): CB 19.083 19.083 19.113 -0.030 RESID 3 (A): H 8.402 8.402 8.498 -0.096 RESID 4 (E): N 117.439 117.439 120.944 -3.505 RESID 4 (E): HA 4.129 4.129 4.395 -0.266 RESID 4 (E): C 176.534 176.534 175.262 1.272 RESID 4 (E): CA 57.424 57.424 56.019 1.405 RESID 4 (E): CB 29.884 29.884 29.668 0.216 RESID 4 (E): H 8.219 8.219 8.597 -0.378 RESID 5 (E): N 118.815 118.815 119.173 -0.358 RESID 5 (E): HA 4.211 4.211 3.999 0.212 RESID 5 (E): C 176.604 176.604 175.448 1.156 RESID 5 (E): CA 56.951 56.951 57.483 -0.532 RESID 5 (E): CB 29.962 29.962 28.923 1.039 RESID 5 (E): H 7.992 7.992 8.567 -0.575 RESID 6 (E): N 121.446 121.446 122.518 -1.072 RESID 6 (E): HA 4.184 4.184 4.382 -0.198 RESID 6 (E): CA 57.421 57.421 56.743 0.678 RESID 6 (E): CB 28.983 28.983 28.891 0.092 RESID 6 (E): H 8.148 8.148 8.364 -0.216 RESID 7 (P): HA 4.263 4.263 4.507 -0.244 RESID 7 (P): C 178.717 178.717 178.076 0.641 RESID 7 (P): CA 65.529 65.529 64.926 0.603 RESID 7 (P): CB 31.323 31.323 31.646 -0.323 RESID 8 (L): N 119.642 119.642 119.221 0.421 RESID 8 (L): HA 3.952 3.952 4.264 -0.312 RESID 8 (L): C 177.905 177.905 178.838 -0.933 RESID 8 (L): CA 57.931 57.931 57.712 0.219 RESID 8 (L): CB 41.773 41.773 41.246 0.527 RESID 8 (L): H 8.222 8.222 8.205 0.017 RESID 9 (F): N 118.625 118.625 117.113 1.512 RESID 9 (F): HA 4.172 4.172 4.290 -0.118 RESID 9 (F): C 177.620 177.620 177.557 0.063 RESID 9 (F): CA 61.072 61.072 61.176 -0.104 RESID 9 (F): CB 38.838 38.838 38.940 -0.102 RESID 9 (F): H 8.071 8.071 7.810 0.261 RESID 10 (Y): N 117.829 117.829 120.895 -3.066 RESID 10 (Y): HA 4.190 4.190 4.117 0.073 RESID 10 (Y): C 177.743 177.743 177.320 0.423 RESID 10 (Y): CA 61.209 61.209 61.543 -0.334 RESID 10 (Y): CB 38.715 38.715 38.439 0.276 RESID 10 (Y): H 8.204 8.204 7.789 0.415 RESID 11 (T): N 115.545 115.545 114.195 1.350 RESID 11 (T): HA 3.875 3.875 3.438 0.437 RESID 11 (T): C 175.937 175.937 176.456 -0.519 RESID 11 (T): CA 67.187 67.187 65.888 1.299 RESID 11 (T): CB 68.579 68.579 68.532 0.047 RESID 11 (T): H 7.934 7.934 7.505 0.429 RESID 12 (I): N 120.096 120.096 120.814 -0.718 RESID 12 (I): HA 3.682 3.682 3.542 0.140 RESID 12 (I): C 175.863 175.863 177.387 -1.524 RESID 12 (I): CA 64.821 64.821 64.961 -0.140 RESID 12 (I): CB 37.956 37.956 37.705 0.252 RESID 12 (I): H 8.172 8.172 7.348 0.824 RESID 13 (N): N 114.444 114.444 117.210 -2.766 RESID 13 (N): HA 4.393 4.393 4.452 -0.059 RESID 13 (N): C 174.880 174.880 176.197 -1.317 RESID 13 (N): CA 55.257 55.257 55.562 -0.305 RESID 13 (N): CB 39.546 39.546 38.725 0.821 RESID 13 (N): H 7.731 7.731 7.841 -0.110 RESID 14 (L): N 115.306 115.306 118.306 -3.000 RESID 14 (L): HA 4.346 4.346 3.627 0.719 RESID 14 (L): C 177.427 177.427 177.393 0.034 RESID 14 (L): CA 56.370 56.370 55.899 0.471 RESID 14 (L): CB 41.766 41.766 41.691 0.075 RESID 14 (L): H 7.381 7.381 7.140 0.241 RESID 15 (I): N 117.935 117.935 120.232 -2.297 RESID 15 (I): HA 3.598 3.598 3.583 0.015 RESID 15 (I): CA 65.452 65.452 64.756 0.696 RESID 15 (I): CB 37.681 37.681 38.104 -0.423 RESID 15 (I): H 8.135 8.135 7.081 1.054 RESID 17 (P): HA 4.046 4.046 4.273 -0.227 RESID 17 (P): C 177.518 177.518 178.690 -1.172 RESID 17 (P): CA 66.645 66.645 65.685 0.960 RESID 17 (P): CB 30.966 30.966 30.822 0.144 RESID 18 (C): N 113.411 113.411 118.237 -4.826 RESID 18 (C): HA 3.951 3.951 3.888 0.063 RESID 18 (C): C 177.617 177.617 176.877 0.740 RESID 18 (C): CA 64.488 64.488 63.738 0.750 RESID 18 (C): CB 26.768 26.768 27.569 -0.801 RESID 18 (C): H 7.338 7.338 7.277 0.061 RESID 19 (V): N 121.720 121.720 119.276 2.444 RESID 19 (V): HA 3.521 3.521 3.588 -0.067 RESID 19 (V): C 178.069 178.069 177.953 0.116 RESID 19 (V): CA 67.065 67.065 66.133 0.932 RESID 19 (V): CB 31.752 31.752 31.777 -0.025 RESID 19 (V): H 8.587 8.587 7.742 0.845 RESID 20 (L): N 121.731 121.731 121.391 0.340 RESID 20 (L): HA 4.021 4.021 3.836 0.185 RESID 20 (L): C 177.989 177.989 178.530 -0.541 RESID 20 (L): CA 58.649 58.649 58.498 0.151 RESID 20 (L): CB 41.934 41.934 41.946 -0.012 RESID 20 (L): H 8.344 8.344 7.793 0.551 RESID 21 (I): N 117.403 117.403 118.631 -1.228 RESID 21 (I): HA 3.669 3.669 3.533 0.136 RESID 21 (I): C 176.947 176.947 178.015 -1.068 RESID 21 (I): CA 65.356 65.356 65.844 -0.488 RESID 21 (I): CB 37.918 37.918 37.927 -0.009 RESID 21 (I): H 8.371 8.371 8.400 -0.029 RESID 22 (T): N 115.544 115.544 115.971 -0.427 RESID 22 (T): HA 3.681 3.681 3.998 -0.317 RESID 22 (T): C 176.073 176.073 176.479 -0.406 RESID 22 (T): CA 68.152 68.152 67.760 0.392 RESID 22 (T): CB 68.428 68.428 68.466 -0.037 RESID 22 (T): H 7.829 7.829 7.609 0.220 RESID 23 (S): N 116.192 116.192 117.455 -1.263 RESID 23 (S): HA 4.023 4.023 4.056 -0.033 RESID 23 (S): C 175.279 175.279 176.507 -1.228 RESID 23 (S): CA 63.884 63.884 61.870 2.014 RESID 23 (S): CB 62.971 62.971 63.048 -0.077 RESID 23 (S): H 8.069 8.069 8.148 -0.079 RESID 24 (L): N 120.855 120.855 121.606 -0.751 RESID 24 (L): HA 3.981 3.981 4.004 -0.023 RESID 24 (L): C 177.542 177.542 178.863 -1.321 RESID 24 (L): CA 58.036 58.036 57.986 0.050 RESID 24 (L): CB 41.941 41.941 41.728 0.213 RESID 24 (L): H 7.858 7.858 8.217 -0.359 RESID 25 (A): N 119.507 119.507 120.564 -1.057 RESID 25 (A): HA 3.940 3.940 4.253 -0.313 RESID 25 (A): C 177.915 177.915 179.672 -1.757 RESID 25 (A): CA 55.612 55.612 54.968 0.644 RESID 25 (A): CB 18.251 18.251 18.407 -0.156 RESID 25 (A): H 8.141 8.141 7.987 0.154 RESID 26 (I): N 115.689 115.689 120.180 -4.491 RESID 26 (I): HA 3.798 3.798 4.012 -0.214 RESID 26 (I): C 177.729 177.729 177.855 -0.126 RESID 26 (I): CA 65.340 65.340 65.010 0.330 RESID 26 (I): CB 37.830 37.830 38.266 -0.436 RESID 26 (I): H 8.012 8.012 7.654 0.358 RESID 27 (L): N 118.567 118.567 120.504 -1.937 RESID 27 (L): HA 4.006 4.006 4.007 -0.001 RESID 27 (L): C 178.364 178.364 179.324 -0.960 RESID 27 (L): CA 58.737 58.737 58.882 -0.145 RESID 27 (L): CB 41.837 41.837 41.339 0.498 RESID 27 (L): H 8.045 8.045 8.388 -0.343 RESID 28 (V): N 113.720 113.720 118.034 -4.314 RESID 28 (V): HA 3.575 3.575 3.715 -0.140 RESID 28 (V): C 177.809 177.809 179.124 -1.315 RESID 28 (V): CA 66.013 66.013 66.644 -0.631 RESID 28 (V): CB 32.050 32.050 31.440 0.610 RESID 28 (V): H 8.008 8.008 7.601 0.407 RESID 29 (F): N 115.458 115.458 121.643 -6.185 RESID 29 (F): HA 4.209 4.209 4.250 -0.041 RESID 29 (F): C 176.366 176.366 178.260 -1.894 RESID 29 (F): CA 60.858 60.858 61.449 -0.591 RESID 29 (F): CB 39.597 39.597 39.008 0.590 RESID 29 (F): H 7.915 7.915 7.784 0.131 RESID 30 (Y): N 115.649 115.649 116.787 -1.138 RESID 30 (Y): HA 4.241 4.241 4.462 -0.221 RESID 30 (Y): C 175.388 175.388 175.676 -0.288 RESID 30 (Y): CA 59.386 59.386 61.056 -1.670 RESID 30 (Y): CB 39.640 39.640 39.142 0.497 RESID 30 (Y): H 8.002 8.002 8.285 -0.283 RESID 31 (L): N 121.144 121.144 120.263 0.881 RESID 31 (L): HA 4.448 4.448 4.781 -0.333 RESID 31 (L): CA 54.149 54.149 52.349 1.800 RESID 31 (L): CB 42.336 42.336 43.687 -1.351 RESID 31 (L): H 7.514 7.514 7.656 -0.142 RESID 32 (P): C 176.530 176.530 176.431 0.099 RESID 33 (S): N 115.448 115.448 116.993 -1.545 RESID 33 (S): HA 4.317 4.317 4.675 -0.358 RESID 33 (S): C 174.174 174.174 173.988 0.186 RESID 33 (S): CA 59.954 59.954 57.157 2.797 RESID 33 (S): H 8.370 8.370 8.265 0.105 RESID 34 (D): N 119.694 119.694 121.432 -1.738 RESID 34 (D): HA 4.585 4.585 4.925 -0.340 RESID 34 (D): C 175.971 175.971 175.489 0.482 RESID 34 (D): CA 54.442 54.442 54.455 -0.013 RESID 34 (D): CB 41.240 41.240 41.379 -0.139 RESID 34 (D): H 8.209 8.209 8.605 -0.396 RESID 35 (C): N 114.872 114.872 117.962 -3.090 RESID 35 (C): HA 4.203 4.203 4.679 -0.476 RESID 35 (C): C 175.147 175.147 176.087 -0.940 RESID 35 (C): CA 61.121 61.121 59.891 1.230 RESID 35 (C): CB 27.886 27.886 28.987 -1.101 RESID 35 (C): H 7.750 7.750 8.219 -0.469 RESID 36 (G): N 110.059 110.059 109.481 0.578 RESID 36 (G): C 174.391 174.391 175.396 -1.005 RESID 36 (G): CA 46.287 46.287 44.967 1.320 RESID 36 (G): H 8.357 8.357 8.023 0.334 RESID 37 (E): N 121.785 121.785 120.556 1.229 RESID 37 (E): HA 4.066 4.066 4.034 0.032 RESID 37 (E): C 176.536 176.536 178.020 -1.484 RESID 37 (E): CA 58.526 58.526 59.149 -0.623 RESID 37 (E): CB 29.730 29.730 29.420 0.310 RESID 37 (E): H 8.359 8.359 8.891 -0.532 RESID 38 (K): N 123.927 123.927 118.069 5.858 RESID 38 (K): HA 4.123 4.123 3.913 0.210 RESID 38 (K): C 177.544 177.544 178.995 -1.451 RESID 38 (K): CA 58.569 58.569 59.132 -0.563 RESID 38 (K): CB 31.677 31.677 31.652 0.025 RESID 38 (K): H 8.226 8.226 8.283 -0.057 RESID 39 (M): N 117.932 117.932 119.449 -1.517 RESID 39 (M): HA 4.135 4.135 4.112 0.023 RESID 39 (M): C 178.602 178.602 178.247 0.355 RESID 39 (M): CA 58.851 58.851 59.470 -0.619 RESID 39 (M): CB 32.220 32.220 32.365 -0.145 RESID 39 (M): H 8.262 8.262 7.836 0.426 RESID 40 (T): N 117.201 117.201 115.087 2.114 RESID 40 (T): HA 3.673 3.673 3.940 -0.267 RESID 40 (T): C 175.927 175.927 176.528 -0.601 RESID 40 (T): CA 67.352 67.352 66.411 0.941 RESID 40 (T): H 8.341 8.341 7.895 0.446 RESID 41 (L): N 120.040 120.040 121.516 -1.476 RESID 41 (L): HA 4.052 4.052 4.204 -0.152 RESID 41 (L): C 177.809 177.809 178.110 -0.301 RESID 41 (L): CA 58.387 58.387 57.605 0.782 RESID 41 (L): H 8.181 8.181 7.643 0.538 RESID 42 (C): N 117.556 117.556 119.083 -1.527 RESID 42 (C): HA 3.952 3.952 4.066 -0.114 RESID 42 (C): C 176.460 176.460 177.432 -0.972 RESID 42 (C): CA 64.496 64.496 63.366 1.130 RESID 42 (C): CB 26.833 26.833 27.128 -0.295 RESID 42 (C): H 7.949 7.949 7.413 0.536 RESID 43 (I): N 117.336 117.336 119.221 -1.885 RESID 43 (I): HA 3.629 3.629 3.764 -0.135 RESID 43 (I): C 177.256 177.256 177.618 -0.362 RESID 43 (I): CA 65.075 65.075 64.796 0.279 RESID 43 (I): CB 37.944 37.944 37.594 0.350 RESID 43 (I): H 8.347 8.347 7.899 0.448 RESID 44 (S): N 116.243 116.243 116.580 -0.337 RESID 44 (S): HA 4.083 4.083 4.228 -0.145 RESID 44 (S): C 176.305 176.305 176.749 -0.444 RESID 44 (S): CA 63.348 63.348 61.843 1.505 RESID 44 (S): CB 62.954 62.954 63.259 -0.305 RESID 44 (S): H 8.064 8.064 7.523 0.541 RESID 45 (V): N 120.333 120.333 121.897 -1.564 RESID 45 (V): HA 3.516 3.516 3.771 -0.255 RESID 45 (V): C 177.247 177.247 177.935 -0.688 RESID 45 (V): CA 66.938 66.938 66.687 0.251 RESID 45 (V): CB 31.760 31.760 31.525 0.235 RESID 45 (V): H 8.036 8.036 8.346 -0.310 RESID 46 (L): N 119.430 119.430 120.313 -0.883 RESID 46 (L): HA 3.948 3.948 4.075 -0.127 RESID 46 (L): C 180.032 180.032 178.644 1.388 RESID 46 (L): CA 58.526 58.526 57.683 0.843 RESID 46 (L): CB 41.985 41.985 42.033 -0.048 RESID 46 (L): H 7.959 7.959 7.472 0.487 RESID 47 (L): N 121.110 121.110 120.506 0.604 RESID 47 (L): HA 3.998 3.998 3.920 0.078 RESID 47 (L): C 177.985 177.985 178.413 -0.428 RESID 47 (L): CA 58.439 58.439 58.147 0.292 RESID 47 (L): CB 42.046 42.046 41.784 0.262 RESID 47 (L): H 8.695 8.695 7.615 1.080 RESID 48 (A): N 121.251 121.251 121.127 0.124 RESID 48 (A): HA 3.845 3.845 4.003 -0.158 RESID 48 (A): C 178.834 178.834 179.686 -0.852 RESID 48 (A): CA 55.709 55.709 55.142 0.567 RESID 48 (A): CB 18.133 18.133 18.188 -0.055 RESID 48 (A): H 8.272 8.272 7.547 0.725 RESID 49 (L): N 116.290 116.290 117.839 -1.549 RESID 49 (L): HA 3.997 3.997 4.094 -0.097 RESID 49 (L): C 178.068 178.068 179.378 -1.310 RESID 49 (L): CA 58.308 58.308 57.619 0.689 RESID 49 (L): CB 41.946 41.946 42.038 -0.092 RESID 49 (L): H 8.526 8.526 7.720 0.806 RESID 50 (T): N 115.495 115.495 116.379 -0.884 RESID 50 (T): HA 3.692 3.692 4.027 -0.335 RESID 50 (T): C 176.061 176.061 176.654 -0.593 RESID 50 (T): CA 68.786 68.786 67.075 1.711 RESID 50 (T): H 7.996 7.996 7.841 0.155 RESID 51 (V): N 119.977 119.977 122.218 -2.241 RESID 51 (V): HA 3.496 3.496 3.504 -0.008 RESID 51 (V): C 177.063 177.063 178.072 -1.009 RESID 51 (V): CA 67.363 67.363 66.762 0.601 RESID 51 (V): CB 31.618 31.618 31.521 0.097 RESID 51 (V): H 8.145 8.145 7.646 0.499 RESID 52 (F): N 118.836 118.836 117.559 1.277 RESID 52 (F): HA 4.102 4.102 4.239 -0.137 RESID 52 (F): C 176.721 176.721 177.739 -1.018 RESID 52 (F): CA 61.639 61.639 62.234 -0.595 RESID 52 (F): CB 39.329 39.329 38.591 0.738 RESID 52 (F): H 8.354 8.354 7.515 0.839 RESID 53 (L): N 117.271 117.271 120.566 -3.295 RESID 53 (L): HA 3.872 3.872 3.908 -0.036 RESID 53 (L): C 179.184 179.184 178.850 0.334 RESID 53 (L): CA 57.857 57.857 58.513 -0.656 RESID 53 (L): CB 41.995 41.995 41.844 0.151 RESID 53 (L): H 8.438 8.438 7.960 0.478 RESID 54 (L): N 119.310 119.310 118.332 0.978 RESID 54 (L): HA 4.007 4.007 3.918 0.089 RESID 54 (L): C 179.224 179.224 179.255 -0.031 RESID 54 (L): CA 58.088 58.088 57.669 0.419 RESID 54 (L): CB 42.029 42.029 41.674 0.355 RESID 54 (L): H 8.147 8.147 7.932 0.215 RESID 55 (L): N 118.400 118.400 120.489 -2.089 RESID 55 (L): HA 4.100 4.100 3.904 0.196 RESID 55 (L): C 178.974 178.974 178.844 0.130 RESID 55 (L): CA 57.861 57.861 58.323 -0.462 RESID 55 (L): CB 41.972 41.972 42.168 -0.196 RESID 55 (L): H 8.096 8.096 7.327 0.769 RESID 56 (I): N 115.919 115.919 116.286 -0.367 RESID 56 (I): HA 3.856 3.856 4.144 -0.288 RESID 56 (I): C 176.763 176.763 177.476 -0.713 RESID 56 (I): CA 63.511 63.511 63.627 -0.116 RESID 56 (I): CB 37.689 37.689 38.101 -0.412 RESID 56 (I): H 8.028 8.028 7.736 0.292 RESID 57 (S): N 114.862 114.862 114.376 0.486 RESID 57 (S): HA 4.178 4.178 4.199 -0.021 RESID 57 (S): C 175.258 175.258 175.844 -0.586 RESID 57 (S): CA 60.946 60.946 60.988 -0.042 RESID 57 (S): CB 63.558 63.558 63.327 0.231 RESID 57 (S): H 7.689 7.689 8.221 -0.532 RESID 58 (K): N 118.080 118.080 119.900 -1.820 RESID 58 (K): HA 4.287 4.287 4.363 -0.076 RESID 58 (K): C 176.668 176.668 176.577 0.091 RESID 58 (K): CA 56.107 56.107 57.486 -1.379 RESID 58 (K): CB 32.064 32.064 34.031 -1.967 RESID 58 (K): H 7.595 7.595 7.478 0.117 RESID 59 (I): N 116.926 116.926 119.767 -2.841 RESID 59 (I): HA 4.034 4.034 4.338 -0.304 RESID 59 (I): C 175.226 175.226 174.721 0.505 RESID 59 (I): CA 62.384 62.384 60.386 1.998 RESID 59 (I): CB 38.073 38.073 41.081 -3.008 RESID 59 (I): H 7.706 7.706 7.497 0.209 RESID 60 (V): N 119.235 119.235 124.081 -4.846 RESID 60 (V): HA 4.326 4.326 4.466 -0.140 RESID 60 (V): CA 59.747 59.747 59.538 0.209 RESID 60 (V): CB 32.266 32.266 32.013 0.253 RESID 60 (V): H 7.586 7.586 8.266 -0.680 RESID 61 (P): HA 4.644 4.644 4.652 -0.008 RESID 61 (P): CA 61.521 61.521 61.411 0.110 RESID 61 (P): CB 31.136 31.136 30.615 0.521 RESID 62 (P): HA 4.491 4.491 4.362 0.129 RESID 62 (P): C 176.912 176.912 176.268 0.644 RESID 62 (P): CA 63.243 63.243 63.896 -0.653 RESID 62 (P): CB 31.878 31.878 31.806 0.072 RESID 63 (T): N 111.607 111.607 114.327 -2.720 RESID 63 (T): HA 4.447 4.447 4.265 0.182 RESID 63 (T): C 174.725 174.725 173.798 0.927 RESID 63 (T): CA 61.245 61.245 62.357 -1.112 RESID 63 (T): CB 69.807 69.807 67.183 2.624 RESID 63 (T): H 7.915 7.915 7.762 0.153 RESID 64 (S): N 116.516 116.516 119.625 -3.109 RESID 64 (S): HA 4.411 4.411 4.920 -0.509 RESID 64 (S): C 174.580 174.580 173.928 0.652 RESID 64 (S): CA 58.608 58.608 58.229 0.379 RESID 64 (S): CB 63.742 63.742 63.710 0.032 RESID 64 (S): H 8.127 8.127 7.912 0.215 RESID 65 (S): N 116.921 116.921 121.122 -4.201 RESID 65 (S): HA 4.453 4.453 4.680 -0.227 RESID 65 (S): C 174.100 174.100 175.288 -1.188 RESID 65 (S): CA 58.584 58.584 58.739 -0.155 RESID 65 (S): CB 63.668 63.668 64.030 -0.362 RESID 65 (S): H 8.169 8.169 8.560 -0.391 RESID 66 (D): N 120.478 120.478 122.331 -1.853 RESID 66 (D): HA 4.624 4.624 4.539 0.085 RESID 66 (D): C 175.730 175.730 175.407 0.323 RESID 66 (D): CA 54.245 54.245 55.165 -0.920 RESID 66 (D): CB 41.195 41.195 41.166 0.029 RESID 66 (D): H 8.154 8.154 8.480 -0.326 RESID 67 (S): N 115.159 115.159 113.067 2.092 RESID 67 (S): HA 4.528 4.528 4.889 -0.361 RESID 67 (S): CA 56.493 56.493 56.102 0.391 RESID 67 (S): CB 63.604 63.604 64.794 -1.190 RESID 67 (S): H 7.930 7.930 7.777 0.153 RESID 68 (P): HA 4.395 4.395 4.590 -0.195 RESID 68 (P): C 176.652 176.652 176.902 -0.250 RESID 68 (P): CA 63.593 63.593 62.577 1.016 RESID 68 (P): CB 31.352 31.352 32.563 -1.211 RESID 69 (S): N 115.859 115.859 113.012 2.847 RESID 69 (S): HA 4.436 4.436 4.157 0.279 RESID 69 (S): C 174.611 174.611 175.343 -0.732 RESID 69 (S): CA 58.264 58.264 59.131 -0.867 RESID 69 (S): CB 63.919 63.919 64.568 -0.649 RESID 69 (S): H 8.256 8.256 8.162 0.094 RESID 70 (V): N 117.241 117.241 123.836 -6.595 RESID 70 (V): HA 3.802 3.802 3.954 -0.152 RESID 70 (V): C 177.772 177.772 177.540 0.232 RESID 70 (V): CA 66.644 66.644 65.464 1.180 RESID 70 (V): CB 31.896 31.896 31.879 0.017 RESID 70 (V): H 8.211 8.211 8.637 -0.426 RESID 71 (G): N 106.999 106.999 107.438 -0.439 RESID 71 (G): C 175.551 175.551 175.312 0.239 RESID 71 (G): CA 47.245 47.245 46.922 0.322 RESID 71 (G): H 8.566 8.566 8.272 0.294 RESID 72 (E): N 121.376 121.376 122.779 -1.403 RESID 72 (E): HA 3.889 3.889 3.976 -0.087 RESID 72 (E): C 178.495 178.495 178.708 -0.213 RESID 72 (E): CA 60.118 60.118 59.522 0.596 RESID 72 (E): CB 29.590 29.590 29.321 0.269 RESID 72 (E): H 7.919 7.919 8.383 -0.464 RESID 73 (Y): N 117.643 117.643 117.751 -0.108 RESID 73 (Y): HA 4.062 4.062 4.267 -0.205 RESID 73 (Y): C 179.921 179.921 178.120 1.801 RESID 73 (Y): CA 62.130 62.130 59.630 2.500 RESID 73 (Y): CB 38.917 38.917 38.029 0.888 RESID 73 (Y): H 8.095 8.095 7.803 0.292 RESID 74 (L): N 121.712 121.712 120.166 1.546 RESID 74 (L): HA 4.063 4.063 4.097 -0.034 RESID 74 (L): C 178.385 178.385 179.247 -0.862 RESID 74 (L): CA 58.474 58.474 57.249 1.225 RESID 74 (L): CB 41.938 41.938 41.089 0.849 RESID 74 (L): H 8.615 8.615 7.868 0.747 RESID 75 (M): N 119.087 119.087 120.203 -1.116 RESID 75 (M): HA 4.056 4.056 4.113 -0.057 RESID 75 (M): C 177.851 177.851 178.741 -0.890 RESID 75 (M): CA 59.166 59.166 59.908 -0.742 RESID 75 (M): CB 32.093 32.093 32.705 -0.612 RESID 75 (M): H 8.362 8.362 8.263 0.099 RESID 76 (F): N 117.788 117.788 116.954 0.834 RESID 76 (F): HA 4.105 4.105 4.393 -0.288 RESID 76 (F): C 177.305 177.305 177.916 -0.611 RESID 76 (F): CA 61.376 61.376 59.884 1.492 RESID 76 (F): CB 38.961 38.961 38.322 0.639 RESID 76 (F): H 8.471 8.471 7.963 0.508 RESID 77 (T): N 115.298 115.298 116.883 -1.585 RESID 77 (T): HA 3.673 3.673 4.092 -0.419 RESID 77 (T): C 176.057 176.057 176.334 -0.277 RESID 77 (T): CA 68.423 68.423 67.305 1.118 RESID 77 (T): CB 68.204 68.204 68.899 -0.695 RESID 77 (T): H 8.179 8.179 8.270 -0.091 RESID 78 (M): N 119.204 119.204 120.818 -1.614 RESID 78 (M): HA 4.092 4.092 4.182 -0.090 RESID 78 (M): C 179.421 179.421 178.393 1.028 RESID 78 (M): CA 58.810 58.810 59.134 -0.324 RESID 78 (M): CB 32.176 32.176 32.171 0.005 RESID 78 (M): H 8.310 8.310 8.481 -0.171 RESID 79 (V): N 122.115 122.115 120.139 1.976 RESID 79 (V): HA 3.492 3.492 3.588 -0.096 RESID 79 (V): C 176.866 176.866 178.048 -1.182 RESID 79 (V): CA 67.374 67.374 66.546 0.828 RESID 79 (V): CB 31.615 31.615 31.496 0.119 RESID 79 (V): H 8.239 8.239 7.708 0.531 RESID 80 (L): N 120.240 120.240 119.928 0.312 RESID 80 (L): HA 3.939 3.939 3.987 -0.048 RESID 80 (L): C 180.078 180.078 179.346 0.732 RESID 80 (L): CA 58.597 58.597 57.875 0.722 RESID 80 (L): CB 41.941 41.941 40.815 1.126 RESID 80 (L): H 8.058 8.058 7.352 0.706 RESID 81 (V): N 120.008 120.008 119.505 0.503 RESID 81 (V): HA 3.458 3.458 3.599 -0.141 RESID 81 (V): C 177.670 177.670 178.335 -0.665 RESID 81 (V): CA 67.337 67.337 67.122 0.215 RESID 81 (V): CB 31.615 31.615 31.231 0.384 RESID 81 (V): H 8.800 8.800 8.539 0.261 RESID 82 (T): N 116.872 116.872 116.696 0.176 RESID 82 (T): HA 3.676 3.676 3.988 -0.312 RESID 82 (T): C 176.268 176.268 176.501 -0.233 RESID 82 (T): CA 68.590 68.590 67.364 1.226 RESID 82 (T): CB 68.468 68.468 68.849 -0.381 RESID 82 (T): H 8.109 8.109 8.239 -0.130 RESID 83 (F): N 119.777 119.777 120.857 -1.080 RESID 83 (F): HA 4.081 4.081 4.224 -0.143 RESID 83 (F): C 178.015 178.015 177.580 0.435 RESID 83 (F): CA 61.612 61.612 60.784 0.828 RESID 83 (F): CB 38.686 38.686 38.532 0.154 RESID 83 (F): H 8.754 8.754 7.961 0.793 RESID 84 (S): N 117.769 117.769 116.591 1.178 RESID 84 (S): HA 4.091 4.091 4.066 0.025 RESID 84 (S): C 175.899 175.899 176.658 -0.759 RESID 84 (S): CA 63.269 63.269 61.700 1.569 RESID 84 (S): CB 62.962 62.962 63.469 -0.507 RESID 84 (S): H 8.335 8.335 8.407 -0.072 RESID 85 (I): N 122.986 122.986 122.100 0.886 RESID 85 (I): HA 3.649 3.649 3.712 -0.063 RESID 85 (I): C 177.778 177.778 177.899 -0.121 RESID 85 (I): CA 65.504 65.504 64.478 1.026 RESID 85 (I): CB 38.115 38.115 37.044 1.071 RESID 85 (I): H 8.187 8.187 8.280 -0.093 RESID 86 (V): N 117.289 117.289 118.422 -1.133 RESID 86 (V): HA 3.509 3.509 3.515 -0.006 RESID 86 (V): C 177.816 177.816 177.676 0.140 RESID 86 (V): CA 67.047 67.047 67.321 -0.274 RESID 86 (V): CB 31.597 31.597 31.297 0.300 RESID 86 (V): H 8.367 8.367 7.551 0.816 RESID 87 (T): N 116.788 116.788 113.463 3.325 RESID 87 (T): HA 3.758 3.758 3.941 -0.183 RESID 87 (T): C 176.095 176.095 176.540 -0.445 RESID 87 (T): CA 67.248 67.248 65.884 1.364 RESID 87 (T): H 8.007 8.007 7.284 0.723 RESID 88 (S): N 116.157 116.157 118.045 -1.888 RESID 88 (S): HA 4.018 4.018 4.108 -0.090 RESID 88 (S): C 174.932 174.932 176.614 -1.682 RESID 88 (S): CA 62.717 62.717 61.527 1.190 RESID 88 (S): CB 62.954 62.954 63.070 -0.116 RESID 88 (S): H 7.662 7.662 7.846 -0.184 RESID 89 (V): N 117.956 117.956 122.231 -4.275 RESID 89 (V): HA 3.516 3.516 3.740 -0.224 RESID 89 (V): CA 67.266 67.266 66.630 0.636 RESID 89 (V): H 8.274 8.274 7.778 0.496 RESID 90 (C): N 116.319 116.319 118.218 -1.899 RESID 90 (C): HA 4.229 4.229 4.217 0.012 RESID 90 (C): C 175.174 175.174 176.258 -1.084 RESID 90 (C): CA 62.618 62.618 61.983 0.635 RESID 90 (C): CB 26.791 26.791 27.604 -0.813 RESID 90 (C): H 7.654 7.654 7.548 0.106 RESID 91 (V): N 115.534 115.534 118.308 -2.774 RESID 91 (V): HA 3.626 3.626 3.843 -0.217 RESID 91 (V): C 176.038 176.038 177.526 -1.488 RESID 91 (V): CA 63.608 63.608 65.168 -1.560 RESID 91 (V): CB 31.922 31.922 31.825 0.098 RESID 91 (V): H 7.760 7.760 7.538 0.222 RESID 92 (L): N 119.713 119.713 118.766 0.947 RESID 92 (L): HA 4.240 4.240 4.100 0.140 RESID 92 (L): C 176.769 176.769 177.410 -0.641 RESID 92 (L): CA 55.590 55.590 56.758 -1.168 RESID 92 (L): CB 41.932 41.932 42.691 -0.758 RESID 92 (L): H 7.732 7.732 7.480 0.252 RESID 93 (N): N 117.817 117.817 115.518 2.299 RESID 93 (N): HA 4.676 4.676 4.785 -0.109 RESID 93 (N): C 174.955 174.955 173.140 1.815 RESID 93 (N): CA 53.255 53.255 52.517 0.738 RESID 93 (N): CB 39.508 39.508 41.141 -1.633 RESID 93 (N): H 7.916 7.916 8.339 -0.423 RESID 94 (V): N 118.650 118.650 122.756 -4.106 RESID 94 (V): HA 4.024 4.024 4.265 -0.241 RESID 94 (V): C 175.740 175.740 173.356 2.384 RESID 94 (V): CA 62.532 62.532 62.264 0.268 RESID 94 (V): CB 32.632 32.632 33.799 -1.167 RESID 94 (V): H 7.730 7.730 8.301 -0.571 RESID 95 (H): N 121.293 121.293 124.521 -3.228 RESID 95 (H): HA 4.619 4.619 4.447 0.172 RESID 95 (H): C 174.146 174.146 173.566 0.580 RESID 95 (H): CA 55.582 55.582 55.551 0.031 RESID 95 (H): CB 29.755 29.755 31.350 -1.595 RESID 95 (H): H 8.341 8.341 8.104 0.237 RESID 96 (H): N 122.728 122.728 122.205 0.523 RESID 96 (H): HA 4.635 4.635 4.982 -0.347 RESID 96 (H): CA 55.582 55.582 55.504 0.078 RESID 96 (H): CB 29.773 29.773 31.027 -1.254 RESID 96 (H): H 8.333 8.333 8.357 -0.024 RESID 97 (R): HA 4.295 4.295 4.654 -0.359 RESID 97 (R): C 175.776 175.776 174.981 0.795 RESID 97 (R): CA 56.230 56.230 56.245 -0.015 RESID 97 (R): CB 31.030 31.030 31.122 -0.092 RESID 98 (S): N 118.439 118.439 120.541 -2.102 RESID 98 (S): HA 4.736 4.736 4.978 -0.242 RESID 98 (S): CA 56.614 56.614 55.996 0.618 RESID 98 (S): CB 63.622 63.622 64.659 -1.037 RESID 98 (S): H 8.250 8.250 8.402 -0.152 RESID 99 (P): HA 4.394 4.394 4.429 -0.035 RESID 99 (P): C 176.879 176.879 176.594 0.285 RESID 99 (P): CA 63.697 63.697 63.984 -0.287 RESID 99 (P): CB 32.046 32.046 32.370 -0.324 RESID 100 (E): N 120.297 120.297 118.324 1.973 RESID 100 (E): HA 4.299 4.299 4.466 -0.167 RESID 100 (E): C 176.576 176.576 175.286 1.290 RESID 100 (E): CA 56.467 56.467 55.333 1.134 RESID 100 (E): CB 29.944 29.944 31.465 -1.521 RESID 100 (E): H 8.391 8.391 7.953 0.438 RESID 101 (T): N 114.144 114.144 115.260 -1.116 RESID 101 (T): HA 4.280 4.280 4.200 0.080 RESID 101 (T): C 174.515 174.515 174.000 0.515 RESID 101 (T): CA 61.975 61.975 62.094 -0.119 RESID 101 (T): CB 69.817 69.817 69.409 0.408 RESID 101 (T): H 7.946 7.946 8.129 -0.183 RESID 102 (H): N 120.429 120.429 119.212 1.217 RESID 102 (H): HA 4.750 4.750 4.994 -0.244 RESID 102 (H): C 174.764 174.764 173.729 1.035 RESID 102 (H): CA 55.685 55.685 54.930 0.755 RESID 102 (H): CB 29.245 29.245 30.819 -1.574 RESID 102 (H): H 8.459 8.459 8.136 0.323 RESID 103 (T): N 114.319 114.319 113.074 1.245 RESID 103 (T): HA 4.345 4.345 5.139 -0.794 RESID 103 (T): C 175.087 175.087 173.974 1.113 RESID 103 (T): CA 61.976 61.976 60.887 1.089 RESID 103 (T): CB 69.831 69.831 71.741 -1.910 RESID 103 (T): H 8.068 8.068 9.045 -0.977 RESID 104 (G): N 111.143 111.143 108.101 3.042 RESID 104 (G): C 174.757 174.757 172.787 1.970 RESID 104 (G): CA 45.602 45.602 44.120 1.482 RESID 104 (G): H 8.389 8.389 9.078 -0.689 RESID 105 (G): N 108.642 108.642 106.317 2.325 RESID 105 (G): C 174.892 174.892 174.729 0.163 RESID 105 (G): CA 45.602 45.602 45.946 -0.344 RESID 105 (G): H 8.272 8.272 10.136 -1.864 RESID 106 (G): N 108.820 108.820 109.613 -0.793 RESID 106 (G): C 174.886 174.886 175.075 -0.189 RESID 106 (G): CA 45.602 45.602 45.191 0.411 RESID 106 (G): H 8.359 8.359 8.562 -0.203 RESID 107 (G): N 108.550 108.550 109.851 -1.301 RESID 107 (G): C 174.886 174.886 174.884 0.002 RESID 107 (G): CA 45.602 45.602 44.967 0.635 RESID 107 (G): H 8.338 8.338 8.195 0.143 RESID 108 (G): N 108.519 108.519 106.980 1.539 RESID 108 (G): C 175.411 175.411 175.307 0.104 RESID 108 (G): CA 45.807 45.807 44.358 1.449 RESID 108 (G): H 8.336 8.336 8.204 0.132 RESID 109 (I): N 120.914 120.914 122.020 -1.106 RESID 109 (I): HA 3.976 3.976 3.833 0.143 RESID 109 (I): C 176.019 176.019 176.089 -0.070 RESID 109 (I): CA 62.927 62.927 63.804 -0.877 RESID 109 (I): CB 38.073 38.073 37.702 0.371 RESID 109 (I): H 8.233 8.233 8.199 0.034 RESID 110 (D): N 121.149 121.149 119.781 1.368 RESID 110 (D): HA 4.252 4.252 4.206 0.046 RESID 110 (D): C 177.648 177.648 178.987 -1.339 RESID 110 (D): CA 56.801 56.801 58.148 -1.347 RESID 110 (D): CB 40.181 40.181 39.532 0.649 RESID 110 (D): H 8.369 8.369 8.582 -0.213 RESID 111 (R): N 119.198 119.198 119.446 -0.248 RESID 111 (R): HA 3.989 3.989 3.992 -0.003 RESID 111 (R): C 177.502 177.502 178.907 -1.405 RESID 111 (R): CA 58.720 58.720 58.521 0.199 RESID 111 (R): CB 30.103 30.103 29.893 0.210 RESID 111 (R): H 7.835 7.835 7.712 0.123 RESID 112 (L): N 118.935 118.935 121.463 -2.528 RESID 112 (L): HA 4.003 4.003 4.076 -0.073 RESID 112 (L): C 178.356 178.356 178.237 0.119 RESID 112 (L): CA 58.235 58.235 58.906 -0.671 RESID 112 (L): CB 41.743 41.743 42.048 -0.305 RESID 112 (L): H 7.783 7.783 7.639 0.144 RESID 113 (F): N 116.117 116.117 119.184 -3.067 RESID 113 (F): HA 4.084 4.084 4.223 -0.139 RESID 113 (F): C 177.092 177.092 177.647 -0.555 RESID 113 (F): CA 62.392 62.392 60.995 1.397 RESID 113 (F): CB 38.891 38.891 39.001 -0.110 RESID 113 (F): H 8.072 8.072 8.263 -0.191 RESID 114 (L): N 118.710 118.710 119.603 -0.893 RESID 114 (L): HA 4.001 4.001 3.782 0.219 RESID 114 (L): C 178.210 178.210 178.637 -0.427 RESID 114 (L): CA 58.509 58.509 57.876 0.633 RESID 114 (L): CB 41.784 41.784 40.922 0.862 RESID 114 (L): H 7.881 7.881 7.856 0.025 RESID 115 (W): N 117.801 117.801 121.636 -3.835 RESID 115 (W): HA 4.282 4.282 4.208 0.074 RESID 115 (W): C 178.536 178.536 178.641 -0.105 RESID 115 (W): CA 60.744 60.744 60.602 0.142 RESID 115 (W): CB 29.125 29.125 29.899 -0.774 RESID 115 (W): H 7.925 7.925 8.161 -0.236 RESID 116 (I): N 118.212 118.212 115.318 2.894 RESID 116 (I): HA 3.694 3.694 3.467 0.227 RESID 116 (I): C 177.423 177.423 177.533 -0.110 RESID 116 (I): CA 65.987 65.987 64.483 1.504 RESID 116 (I): CB 38.151 38.151 37.368 0.783 RESID 116 (I): H 8.355 8.355 7.903 0.452 RESID 117 (F): N 119.509 119.509 121.719 -2.210 RESID 117 (F): HA 4.094 4.094 4.329 -0.235 RESID 117 (F): C 177.389 177.389 176.651 0.738 RESID 117 (F): CA 61.945 61.945 59.626 2.319 RESID 117 (F): CB 38.939 38.939 38.730 0.209 RESID 117 (F): H 8.419 8.419 7.423 0.996 RESID 118 (V): N 118.927 118.927 119.532 -0.605 RESID 118 (V): HA 3.510 3.510 3.371 0.139 RESID 118 (V): C 177.452 177.452 177.311 0.141 RESID 118 (V): CA 67.440 67.440 65.870 1.570 RESID 118 (V): CB 31.462 31.462 31.045 0.417 RESID 118 (V): H 8.509 8.509 8.033 0.476 RESID 119 (F): N 118.638 118.638 120.786 -2.148 RESID 119 (F): HA 4.040 4.040 3.988 0.052 RESID 119 (F): C 177.403 177.403 177.023 0.380 RESID 119 (F): CA 62.603 62.603 61.913 0.690 RESID 119 (F): CB 39.145 39.145 39.316 -0.171 RESID 119 (F): H 8.477 8.477 7.611 0.866 RESID 120 (V): N 118.660 118.660 119.615 -0.955 RESID 120 (V): HA 3.467 3.467 3.794 -0.327 RESID 120 (V): C 177.851 177.851 177.602 0.249 RESID 120 (V): CA 67.436 67.436 65.960 1.476 RESID 120 (V): CB 31.659 31.659 31.263 0.396 RESID 120 (V): H 8.705 8.705 7.768 0.937 RESID 121 (C): N 117.055 117.055 117.634 -0.579 RESID 121 (C): HA 3.902 3.902 4.128 -0.226 RESID 121 (C): C 177.629 177.629 176.349 1.280 RESID 121 (C): CA 64.339 64.339 61.644 2.695 RESID 121 (C): CB 26.789 26.789 26.588 0.201 RESID 121 (C): H 7.981 7.981 7.550 0.431 RESID 122 (V): N 120.422 120.422 120.961 -0.539 RESID 122 (V): HA 3.479 3.479 3.533 -0.054 RESID 122 (V): C 176.923 176.923 177.553 -0.630 RESID 122 (V): CA 67.261 67.261 66.283 0.978 RESID 122 (V): CB 32.126 32.126 31.586 0.540 RESID 122 (V): H 8.487 8.487 7.240 1.247 RESID 123 (F): N 117.927 117.927 119.900 -1.973 RESID 123 (F): HA 4.034 4.034 4.226 -0.192 RESID 123 (F): C 178.151 178.151 177.320 0.831 RESID 123 (F): CA 62.094 62.094 60.113 1.981 RESID 123 (F): CB 38.637 38.637 38.747 -0.110 RESID 123 (F): H 8.630 8.630 8.165 0.465 RESID 124 (G): N 106.539 106.539 106.833 -0.294 RESID 124 (G): C 174.290 174.290 175.615 -1.325 RESID 124 (G): CA 47.551 47.551 47.501 0.050 RESID 124 (G): H 8.689 8.689 8.385 0.304 RESID 125 (T): N 117.059 117.059 118.680 -1.621 RESID 125 (T): HA 3.649 3.649 3.942 -0.293 RESID 125 (T): C 176.231 176.231 176.471 -0.240 RESID 125 (T): CA 67.989 67.989 67.411 0.578 RESID 125 (T): H 7.553 7.553 7.674 -0.121 RESID 126 (I): N 119.538 119.538 120.786 -1.248 RESID 126 (I): HA 3.648 3.648 3.764 -0.116 RESID 126 (I): C 177.976 177.976 177.821 0.155 RESID 126 (I): CA 65.715 65.715 64.778 0.937 RESID 126 (I): CB 37.830 37.830 37.631 0.199 RESID 126 (I): H 8.003 8.003 7.509 0.494 RESID 127 (G): N 105.404 105.404 107.791 -2.387 RESID 127 (G): C 174.597 174.597 176.402 -1.805 RESID 127 (G): CA 47.569 47.569 46.799 0.770 RESID 127 (G): H 8.438 8.438 7.711 0.727 RESID 128 (M): N 117.893 117.893 119.583 -1.690 RESID 128 (M): HA 4.153 4.153 4.313 -0.160 RESID 128 (M): C 177.815 177.815 177.473 0.342 RESID 128 (M): CA 58.198 58.198 57.934 0.265 RESID 128 (M): CB 32.113 32.113 32.652 -0.539 RESID 128 (M): H 7.821 7.821 7.572 0.249 RESID 129 (F): N 116.018 116.018 120.797 -4.779 RESID 129 (F): HA 4.134 4.134 4.415 -0.281 RESID 129 (F): C 175.863 175.863 175.365 0.498 RESID 129 (F): CA 59.815 59.815 58.874 0.941 RESID 129 (F): CB 39.090 39.090 39.343 -0.253 RESID 129 (F): H 7.797 7.797 7.935 -0.138 RESID 130 (L): N 115.806 115.806 116.972 -1.166 RESID 130 (L): HA 4.338 4.338 3.927 0.411 RESID 130 (L): C 177.219 177.219 177.621 -0.402 RESID 130 (L): CA 55.467 55.467 54.888 0.579 RESID 130 (L): CB 42.424 42.424 42.069 0.355 RESID 130 (L): H 7.745 7.745 7.373 0.372 RESID 131 (Q): N 118.630 118.630 119.622 -0.992 RESID 131 (Q): HA 4.104 4.104 4.118 -0.014 RESID 131 (Q): CA 60.319 60.319 58.023 2.296 RESID 131 (Q): CB 26.821 26.821 27.405 -0.584 RESID 131 (Q): H 7.808 7.808 7.432 0.376 RESID 132 (P): HA 4.373 4.373 4.412 -0.039 RESID 132 (P): C 177.739 177.739 176.961 0.778 RESID 132 (P): CA 65.383 65.383 62.784 2.599 RESID 132 (P): CB 31.526 31.526 32.179 -0.653 RESID 133 (L): N 115.632 115.632 116.513 -0.881 RESID 133 (L): HA 4.064 4.064 4.118 -0.054 RESID 133 (L): C 176.918 176.918 175.994 0.924 RESID 133 (L): CA 56.401 56.401 56.809 -0.408 RESID 133 (L): CB 41.989 41.989 42.023 -0.034 RESID 133 (L): H 7.689 7.689 8.209 -0.520 RESID 134 (F): N 114.807 114.807 116.448 -1.641 RESID 134 (F): HA 4.529 4.529 4.552 -0.023 RESID 134 (F): C 175.245 175.245 175.161 0.084 RESID 134 (F): CA 57.738 57.738 57.560 0.178 RESID 134 (F): CB 39.609 39.609 39.684 -0.074 RESID 134 (F): H 7.679 7.679 7.420 0.259 RESID 135 (Q): N 118.318 118.318 120.420 -2.102 RESID 135 (Q): HA 4.315 4.315 4.165 0.150 RESID 135 (Q): C 175.361 175.361 175.289 0.072 RESID 135 (Q): CA 56.107 56.107 57.802 -1.695 RESID 135 (Q): CB 29.866 29.866 29.094 0.772 RESID 135 (Q): H 7.651 7.651 8.731 -1.080 RESID 136 (E): N 120.684 120.684 119.249 1.435 RESID 136 (E): HA 4.311 4.311 4.198 0.113 RESID 136 (E): C 175.153 175.153 175.785 -0.632 RESID 136 (E): CA 56.475 56.475 57.111 -0.636 RESID 136 (E): CB 30.232 30.232 29.265 0.967 RESID 136 (E): H 8.109 8.109 8.517 -0.408 N HA C CA CB H RESID 4 (E): -3.505 -0.266 1.272 1.405 0.216 -0.378 RESID 5 (E): -0.358 0.212 1.156 -0.532 1.039 -0.575 RESID 6 (E): -1.072 -0.198 ----- 0.678 0.092 -0.216 RESID 7 (P): ----- -0.244 0.641 0.603 -0.323 ----- RESID 8 (L): 0.421 -0.312 -0.933 0.219 0.527 0.017 RESID 9 (F): 1.512 -0.118 0.063 -0.104 -0.102 0.261 RESID 10 (Y): -3.066 0.073 0.423 -0.334 0.276 0.415 RESID 11 (T): 1.350 0.437 -0.519 1.299 0.047 0.429 RESID 12 (I): -0.718 0.140 -1.524 -0.140 0.252 0.824 RESID 13 (N): -2.766 -0.059 -1.317 -0.305 0.821 -0.110 RESID 14 (L): -3.000 0.719 0.034 0.471 0.075 0.241 RESID 15 (I): -2.297 0.015 ----- 0.696 -0.423 1.054 RESID 17 (P): ----- -0.227 -1.172 0.960 0.144 ----- RESID 18 (C): -4.826 0.063 0.740 0.750 -0.801 0.061 RESID 19 (V): 2.444 -0.067 0.116 0.932 -0.025 0.845 RESID 20 (L): 0.340 0.185 -0.541 0.151 -0.012 0.551 RESID 21 (I): -1.228 0.136 -1.068 -0.488 -0.009 -0.029 RESID 22 (T): -0.427 -0.317 -0.406 0.392 -0.037 0.220 RESID 23 (S): -1.263 -0.033 -1.228 2.014 -0.077 -0.079 RESID 24 (L): -0.751 -0.023 -1.321 0.050 0.213 -0.359 RESID 25 (A): -1.057 -0.313 -1.757 0.644 -0.156 0.154 RESID 26 (I): -4.491 -0.214 -0.126 0.330 -0.436 0.358 RESID 27 (L): -1.937 -0.001 -0.960 -0.145 0.498 -0.343 RESID 28 (V): -4.314 -0.140 -1.315 -0.631 0.610 0.407 RESID 29 (F): -6.185 -0.041 -1.894 -0.591 0.590 0.131 RESID 30 (Y): -1.138 -0.221 -0.288 -1.670 0.497 -0.283 RESID 31 (L): 0.881 -0.333 ----- 1.800 -1.351 -0.142 RESID 32 (P): ----- ----- 0.099 ----- ----- ----- RESID 33 (S): -1.545 -0.358 0.186 2.797 ----- 0.105 RESID 34 (D): -1.738 -0.340 0.482 -0.013 -0.139 -0.396 RESID 35 (C): -3.090 -0.476 -0.940 1.230 -1.101 -0.469 RESID 36 (G): 0.578 ----- -1.005 1.320 ----- 0.334 RESID 37 (E): 1.229 0.032 -1.484 -0.623 0.310 -0.532 RESID 38 (K): 5.858 0.210 -1.451 -0.563 0.025 -0.057 RESID 39 (M): -1.517 0.023 0.355 -0.619 -0.145 0.426 RESID 40 (T): 2.114 -0.267 -0.601 0.941 ----- 0.446 RESID 41 (L): -1.476 -0.152 -0.301 0.782 ----- 0.538 RESID 42 (C): -1.527 -0.114 -0.972 1.130 -0.295 0.536 RESID 43 (I): -1.885 -0.135 -0.362 0.279 0.350 0.448 RESID 44 (S): -0.337 -0.145 -0.444 1.505 -0.305 0.541 RESID 45 (V): -1.564 -0.255 -0.688 0.251 0.235 -0.310 RESID 46 (L): -0.883 -0.127 1.388 0.843 -0.048 0.487 RESID 47 (L): 0.604 0.078 -0.428 0.292 0.262 1.080 RESID 48 (A): 0.124 -0.158 -0.852 0.567 -0.055 0.725 RESID 49 (L): -1.549 -0.097 -1.310 0.689 -0.092 0.806 RESID 50 (T): -0.884 -0.335 -0.593 1.711 ----- 0.155 RESID 51 (V): -2.241 -0.008 -1.009 0.601 0.097 0.499 RESID 52 (F): 1.277 -0.137 -1.018 -0.595 0.738 0.839 RESID 53 (L): -3.295 -0.036 0.334 -0.656 0.151 0.478 RESID 54 (L): 0.978 0.089 -0.031 0.419 0.355 0.215 RESID 55 (L): -2.089 0.196 0.130 -0.462 -0.196 0.769 RESID 56 (I): -0.367 -0.288 -0.713 -0.116 -0.412 0.292 RESID 57 (S): 0.486 -0.021 -0.586 -0.042 0.231 -0.532 RESID 58 (K): -1.820 -0.076 0.091 -1.379 -1.967 0.117 RESID 59 (I): -2.841 -0.304 0.505 1.998 -3.008 0.209 RESID 60 (V): -4.846 -0.140 ----- 0.209 0.253 -0.680 RESID 61 (P): ----- -0.008 ----- 0.110 0.521 ----- RESID 62 (P): ----- 0.129 0.644 -0.653 0.072 ----- RESID 63 (T): -2.720 0.182 0.927 -1.112 2.624 0.153 RESID 64 (S): -3.109 -0.509 0.652 0.379 0.032 0.215 RESID 65 (S): -4.201 -0.227 -1.188 -0.155 -0.362 -0.391 RESID 66 (D): -1.853 0.085 0.323 -0.920 0.029 -0.326 RESID 67 (S): 2.092 -0.361 ----- 0.391 -1.190 0.153 RESID 68 (P): ----- -0.195 -0.250 1.016 -1.211 ----- RESID 69 (S): 2.847 0.279 -0.732 -0.867 -0.649 0.094 RESID 70 (V): -6.595 -0.152 0.232 1.180 0.017 -0.426 RESID 71 (G): -0.439 ----- 0.239 0.322 ----- 0.294 RESID 72 (E): -1.403 -0.087 -0.213 0.596 0.269 -0.464 RESID 73 (Y): -0.108 -0.205 1.801 2.500 0.888 0.292 RESID 74 (L): 1.546 -0.034 -0.862 1.225 0.849 0.747 RESID 75 (M): -1.116 -0.057 -0.890 -0.742 -0.612 0.099 RESID 76 (F): 0.834 -0.288 -0.611 1.492 0.639 0.508 RESID 77 (T): -1.585 -0.419 -0.277 1.118 -0.695 -0.091 RESID 78 (M): -1.614 -0.090 1.028 -0.324 0.005 -0.171 RESID 79 (V): 1.976 -0.096 -1.182 0.828 0.119 0.531 RESID 80 (L): 0.312 -0.048 0.732 0.722 1.126 0.706 RESID 81 (V): 0.503 -0.141 -0.665 0.215 0.384 0.261 RESID 82 (T): 0.176 -0.312 -0.233 1.226 -0.381 -0.130 RESID 83 (F): -1.080 -0.143 0.435 0.828 0.154 0.793 RESID 84 (S): 1.178 0.025 -0.759 1.569 -0.507 -0.072 RESID 85 (I): 0.886 -0.063 -0.121 1.026 1.071 -0.093 RESID 86 (V): -1.133 -0.006 0.140 -0.274 0.300 0.816 RESID 87 (T): 3.325 -0.183 -0.445 1.364 ----- 0.723 RESID 88 (S): -1.888 -0.090 -1.682 1.190 -0.116 -0.184 RESID 89 (V): -4.275 -0.224 ----- 0.636 ----- 0.496 RESID 90 (C): -1.899 0.012 -1.084 0.635 -0.813 0.106 RESID 91 (V): -2.774 -0.217 -1.488 -1.560 0.098 0.222 RESID 92 (L): 0.947 0.140 -0.641 -1.168 -0.758 0.252 RESID 93 (N): 2.299 -0.109 1.815 0.738 -1.633 -0.423 RESID 94 (V): -4.106 -0.241 2.384 0.268 -1.167 -0.571 RESID 95 (H): -3.228 0.172 0.580 0.031 -1.595 0.237 RESID 96 (H): 0.523 -0.347 ----- 0.078 -1.254 -0.024 RESID 97 (R): ----- -0.359 0.795 -0.015 -0.092 ----- RESID 98 (S): -2.102 -0.242 ----- 0.618 -1.037 -0.152 RESID 99 (P): ----- -0.035 0.285 -0.287 -0.324 ----- RESID 100 (E): 1.973 -0.167 1.290 1.134 -1.521 0.438 RESID 101 (T): -1.116 0.080 0.515 -0.119 0.408 -0.183 RESID 102 (H): 1.217 -0.244 1.035 0.755 -1.574 0.323 RESID 103 (T): 1.245 -0.794 1.113 1.089 -1.910 -0.977 RESID 104 (G): 3.042 ----- 1.970 1.482 ----- -0.689 RESID 105 (G): 2.325 ----- 0.163 -0.344 ----- -1.864 RESID 106 (G): -0.793 ----- -0.189 0.411 ----- -0.203 RESID 107 (G): -1.301 ----- 0.002 0.635 ----- 0.143 RESID 108 (G): 1.539 ----- 0.104 1.449 ----- 0.132 RESID 109 (I): -1.106 0.143 -0.070 -0.877 0.371 0.034 RESID 110 (D): 1.368 0.046 -1.339 -1.347 0.649 -0.213 RESID 111 (R): -0.248 -0.003 -1.405 0.199 0.210 0.123 RESID 112 (L): -2.528 -0.073 0.119 -0.671 -0.305 0.144 RESID 113 (F): -3.067 -0.139 -0.555 1.397 -0.110 -0.191 RESID 114 (L): -0.893 0.219 -0.427 0.633 0.862 0.025 RESID 115 (W): -3.835 0.074 -0.105 0.142 -0.774 -0.236 RESID 116 (I): 2.894 0.227 -0.110 1.504 0.783 0.452 RESID 117 (F): -2.210 -0.235 0.738 2.319 0.209 0.996 RESID 118 (V): -0.605 0.139 0.141 1.570 0.417 0.476 RESID 119 (F): -2.148 0.052 0.380 0.690 -0.171 0.866 RESID 120 (V): -0.955 -0.327 0.249 1.476 0.396 0.937 RESID 121 (C): -0.579 -0.226 1.280 2.695 0.201 0.431 RESID 122 (V): -0.539 -0.054 -0.630 0.978 0.540 1.247 RESID 123 (F): -1.973 -0.192 0.831 1.981 -0.110 0.465 RESID 124 (G): -0.294 ----- -1.325 0.050 ----- 0.304 RESID 125 (T): -1.621 -0.293 -0.240 0.578 ----- -0.121 RESID 126 (I): -1.248 -0.116 0.155 0.937 0.199 0.494 RESID 127 (G): -2.387 ----- -1.805 0.770 ----- 0.727 RESID 128 (M): -1.690 -0.160 0.342 0.265 -0.539 0.249 RESID 129 (F): -4.779 -0.281 0.498 0.941 -0.253 -0.138 RESID 130 (L): -1.166 0.411 -0.402 0.579 0.355 0.372 RESID 131 (Q): -0.992 -0.014 ----- 2.296 -0.584 0.376 RESID 132 (P): ----- -0.039 0.778 2.599 -0.653 ----- RESID 133 (L): -0.881 -0.054 0.924 -0.408 -0.034 -0.520 RESID 134 (F): -1.641 -0.023 0.084 0.178 -0.074 0.259 RESID 135 (Q): -2.102 0.150 0.072 -1.695 0.772 -1.080 RESID 136 (E): 1.435 0.113 -0.632 -0.636 0.967 -0.408 DATA CS_STAT_INFO N RMS: 2.270 ppm Count: 124 Average Difference: 0.886 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 133 Average Difference: 0.083 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 123 Average Difference: 0.156 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 132 Average Difference: -0.471 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.744 ppm Count: 116 Average Difference: 0.079 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 124 Average Difference: -0.144 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 122.885 1.771 RESID 3 (A): HA 4.206 4.206 4.584 -0.378 RESID 3 (A): C 178.133 178.133 175.666 2.467 RESID 3 (A): CA 53.685 53.685 52.144 1.541 RESID 3 (A): CB 19.083 19.083 20.593 -1.510 RESID 3 (A): H 8.402 8.402 8.592 -0.190 RESID 4 (E): N 117.439 117.439 117.918 -0.479 RESID 4 (E): HA 4.129 4.129 4.486 -0.357 RESID 4 (E): C 176.534 176.534 176.875 -0.341 RESID 4 (E): CA 57.424 57.424 56.832 0.592 RESID 4 (E): CB 29.884 29.884 30.355 -0.471 RESID 4 (E): H 8.219 8.219 8.567 -0.348 RESID 5 (E): N 118.815 118.815 118.964 -0.149 RESID 5 (E): HA 4.211 4.211 4.347 -0.136 RESID 5 (E): C 176.604 176.604 177.674 -1.070 RESID 5 (E): CA 56.951 56.951 57.371 -0.420 RESID 5 (E): CB 29.962 29.962 29.986 -0.024 RESID 5 (E): H 7.992 7.992 8.294 -0.302 RESID 6 (E): N 121.446 121.446 122.259 -0.813 RESID 6 (E): HA 4.184 4.184 4.263 -0.079 RESID 6 (E): CA 57.421 57.421 60.440 -3.019 RESID 6 (E): CB 28.983 28.983 27.849 1.134 RESID 6 (E): H 8.148 8.148 8.851 -0.703 RESID 7 (P): HA 4.263 4.263 4.380 -0.117 RESID 7 (P): C 178.717 178.717 178.491 0.226 RESID 7 (P): CA 65.529 65.529 65.204 0.325 RESID 7 (P): CB 31.323 31.323 31.560 -0.237 RESID 8 (L): N 119.642 119.642 119.008 0.634 RESID 8 (L): HA 3.952 3.952 4.234 -0.282 RESID 8 (L): C 177.905 177.905 178.200 -0.295 RESID 8 (L): CA 57.931 57.931 57.269 0.662 RESID 8 (L): CB 41.773 41.773 41.785 -0.012 RESID 8 (L): H 8.222 8.222 7.948 0.274 RESID 9 (F): N 118.625 118.625 119.583 -0.958 RESID 9 (F): HA 4.172 4.172 4.125 0.047 RESID 9 (F): C 177.620 177.620 177.012 0.608 RESID 9 (F): CA 61.072 61.072 61.621 -0.549 RESID 9 (F): CB 38.838 38.838 39.145 -0.307 RESID 9 (F): H 8.071 8.071 7.914 0.157 RESID 10 (Y): N 117.829 117.829 119.347 -1.518 RESID 10 (Y): HA 4.190 4.190 4.296 -0.106 RESID 10 (Y): C 177.743 177.743 177.512 0.231 RESID 10 (Y): CA 61.209 61.209 62.042 -0.833 RESID 10 (Y): CB 38.715 38.715 39.129 -0.414 RESID 10 (Y): H 8.204 8.204 7.991 0.213 RESID 11 (T): N 115.545 115.545 114.825 0.720 RESID 11 (T): HA 3.875 3.875 3.564 0.311 RESID 11 (T): C 175.937 175.937 176.812 -0.875 RESID 11 (T): CA 67.187 67.187 65.866 1.321 RESID 11 (T): CB 68.579 68.579 68.275 0.304 RESID 11 (T): H 7.934 7.934 7.768 0.166 RESID 12 (I): N 120.096 120.096 120.406 -0.310 RESID 12 (I): HA 3.682 3.682 3.652 0.030 RESID 12 (I): C 175.863 175.863 177.598 -1.735 RESID 12 (I): CA 64.821 64.821 64.793 0.028 RESID 12 (I): CB 37.956 37.956 36.957 0.999 RESID 12 (I): H 8.172 8.172 7.925 0.247 RESID 13 (N): N 114.444 114.444 116.083 -1.639 RESID 13 (N): HA 4.393 4.393 4.500 -0.107 RESID 13 (N): C 174.880 174.880 176.541 -1.661 RESID 13 (N): CA 55.257 55.257 55.514 -0.257 RESID 13 (N): CB 39.546 39.546 38.057 1.489 RESID 13 (N): H 7.731 7.731 7.864 -0.133 RESID 14 (L): N 115.306 115.306 118.811 -3.505 RESID 14 (L): HA 4.346 4.346 3.920 0.426 RESID 14 (L): C 177.427 177.427 177.515 -0.088 RESID 14 (L): CA 56.370 56.370 56.305 0.065 RESID 14 (L): CB 41.766 41.766 42.174 -0.408 RESID 14 (L): H 7.381 7.381 7.262 0.119 RESID 15 (I): N 117.935 117.935 120.096 -2.161 RESID 15 (I): HA 3.598 3.598 3.753 -0.155 RESID 15 (I): CA 65.452 65.452 62.152 3.300 RESID 15 (I): CB 37.681 37.681 36.936 0.745 RESID 15 (I): H 8.135 8.135 7.391 0.744 RESID 17 (P): HA 4.046 4.046 4.298 -0.252 RESID 17 (P): C 177.518 177.518 178.664 -1.146 RESID 17 (P): CA 66.645 66.645 65.700 0.945 RESID 17 (P): CB 30.966 30.966 30.889 0.077 RESID 18 (C): N 113.411 113.411 117.899 -4.488 RESID 18 (C): HA 3.951 3.951 4.045 -0.094 RESID 18 (C): C 177.617 177.617 176.993 0.624 RESID 18 (C): CA 64.488 64.488 63.448 1.040 RESID 18 (C): CB 26.768 26.768 27.776 -1.008 RESID 18 (C): H 7.338 7.338 7.434 -0.096 RESID 19 (V): N 121.720 121.720 117.274 4.446 RESID 19 (V): HA 3.521 3.521 3.706 -0.185 RESID 19 (V): C 178.069 178.069 177.429 0.640 RESID 19 (V): CA 67.065 67.065 65.832 1.234 RESID 19 (V): CB 31.752 31.752 31.177 0.575 RESID 19 (V): H 8.587 8.587 7.761 0.826 RESID 20 (L): N 121.731 121.731 122.254 -0.523 RESID 20 (L): HA 4.021 4.021 3.964 0.057 RESID 20 (L): C 177.989 177.989 178.874 -0.885 RESID 20 (L): CA 58.649 58.649 58.338 0.311 RESID 20 (L): CB 41.934 41.934 41.979 -0.045 RESID 20 (L): H 8.344 8.344 7.738 0.606 RESID 21 (I): N 117.403 117.403 118.201 -0.798 RESID 21 (I): HA 3.669 3.669 3.669 0.000 RESID 21 (I): C 176.947 176.947 177.854 -0.907 RESID 21 (I): CA 65.356 65.356 65.537 -0.181 RESID 21 (I): CB 37.918 37.918 37.830 0.088 RESID 21 (I): H 8.371 8.371 8.515 -0.144 RESID 22 (T): N 115.544 115.544 115.623 -0.079 RESID 22 (T): HA 3.681 3.681 3.962 -0.281 RESID 22 (T): C 176.073 176.073 176.858 -0.785 RESID 22 (T): CA 68.152 68.152 66.676 1.476 RESID 22 (T): CB 68.428 68.428 68.156 0.272 RESID 22 (T): H 7.829 7.829 8.058 -0.229 RESID 23 (S): N 116.192 116.192 117.145 -0.953 RESID 23 (S): HA 4.023 4.023 4.003 0.020 RESID 23 (S): C 175.279 175.279 176.270 -0.991 RESID 23 (S): CA 63.884 63.884 61.919 1.965 RESID 23 (S): CB 62.971 62.971 62.722 0.249 RESID 23 (S): H 8.069 8.069 8.300 -0.231 RESID 24 (L): N 120.855 120.855 120.989 -0.134 RESID 24 (L): HA 3.981 3.981 4.168 -0.187 RESID 24 (L): C 177.542 177.542 178.888 -1.346 RESID 24 (L): CA 58.036 58.036 57.644 0.392 RESID 24 (L): CB 41.941 41.941 40.975 0.966 RESID 24 (L): H 7.858 7.858 7.601 0.257 RESID 25 (A): N 119.507 119.507 121.571 -2.064 RESID 25 (A): HA 3.940 3.940 4.193 -0.253 RESID 25 (A): C 177.915 177.915 179.991 -2.076 RESID 25 (A): CA 55.612 55.612 54.856 0.756 RESID 25 (A): CB 18.251 18.251 18.558 -0.307 RESID 25 (A): H 8.141 8.141 7.683 0.458 RESID 26 (I): N 115.689 115.689 120.038 -4.349 RESID 26 (I): HA 3.798 3.798 3.853 -0.055 RESID 26 (I): C 177.729 177.729 177.867 -0.138 RESID 26 (I): CA 65.340 65.340 65.357 -0.017 RESID 26 (I): CB 37.830 37.830 38.016 -0.186 RESID 26 (I): H 8.012 8.012 7.959 0.053 RESID 27 (L): N 118.567 118.567 119.871 -1.304 RESID 27 (L): HA 4.006 4.006 4.127 -0.121 RESID 27 (L): C 178.364 178.364 179.436 -1.072 RESID 27 (L): CA 58.737 58.737 57.921 0.816 RESID 27 (L): CB 41.837 41.837 40.646 1.191 RESID 27 (L): H 8.045 8.045 8.541 -0.496 RESID 28 (V): N 113.720 113.720 120.270 -6.550 RESID 28 (V): HA 3.575 3.575 3.872 -0.297 RESID 28 (V): C 177.809 177.809 178.829 -1.020 RESID 28 (V): CA 66.013 66.013 66.011 0.002 RESID 28 (V): CB 32.050 32.050 31.568 0.482 RESID 28 (V): H 8.008 8.008 7.533 0.475 RESID 29 (F): N 115.458 115.458 120.148 -4.690 RESID 29 (F): HA 4.209 4.209 4.195 0.014 RESID 29 (F): C 176.366 176.366 177.442 -1.076 RESID 29 (F): CA 60.858 60.858 62.011 -1.153 RESID 29 (F): CB 39.597 39.597 39.444 0.153 RESID 29 (F): H 7.915 7.915 7.815 0.100 RESID 30 (Y): N 115.649 115.649 116.511 -0.862 RESID 30 (Y): HA 4.241 4.241 4.404 -0.163 RESID 30 (Y): C 175.388 175.388 176.373 -0.985 RESID 30 (Y): CA 59.386 59.386 60.706 -1.319 RESID 30 (Y): CB 39.640 39.640 39.466 0.174 RESID 30 (Y): H 8.002 8.002 7.803 0.199 RESID 31 (L): N 121.144 121.144 119.777 1.367 RESID 31 (L): HA 4.448 4.448 4.829 -0.381 RESID 31 (L): CA 54.149 54.149 52.471 1.678 RESID 31 (L): CB 42.336 42.336 42.525 -0.189 RESID 31 (L): H 7.514 7.514 7.912 -0.398 RESID 32 (P): C 176.530 176.530 176.580 -0.050 RESID 33 (S): N 115.448 115.448 117.084 -1.636 RESID 33 (S): HA 4.317 4.317 4.474 -0.157 RESID 33 (S): C 174.174 174.174 174.063 0.111 RESID 33 (S): CA 59.954 59.954 58.617 1.337 RESID 33 (S): H 8.370 8.370 8.742 -0.372 RESID 34 (D): N 119.694 119.694 118.607 1.087 RESID 34 (D): HA 4.585 4.585 4.789 -0.204 RESID 34 (D): C 175.971 175.971 174.771 1.200 RESID 34 (D): CA 54.442 54.442 53.444 0.998 RESID 34 (D): CB 41.240 41.240 43.200 -1.960 RESID 34 (D): H 8.209 8.209 7.772 0.437 RESID 35 (C): N 114.872 114.872 118.869 -3.997 RESID 35 (C): HA 4.203 4.203 4.814 -0.611 RESID 35 (C): C 175.147 175.147 176.151 -1.004 RESID 35 (C): CA 61.121 61.121 58.266 2.855 RESID 35 (C): CB 27.886 27.886 28.842 -0.956 RESID 35 (C): H 7.750 7.750 8.554 -0.804 RESID 36 (G): N 110.059 110.059 108.157 1.902 RESID 36 (G): C 174.391 174.391 174.319 0.072 RESID 36 (G): CA 46.287 46.287 45.172 1.115 RESID 36 (G): H 8.357 8.357 8.164 0.193 RESID 37 (E): N 121.785 121.785 120.122 1.663 RESID 37 (E): HA 4.066 4.066 4.120 -0.054 RESID 37 (E): C 176.536 176.536 178.367 -1.831 RESID 37 (E): CA 58.526 58.526 58.825 -0.299 RESID 37 (E): CB 29.730 29.730 29.717 0.013 RESID 37 (E): H 8.359 8.359 8.651 -0.292 RESID 38 (K): N 123.927 123.927 119.496 4.431 RESID 38 (K): HA 4.123 4.123 4.087 0.036 RESID 38 (K): C 177.544 177.544 178.522 -0.978 RESID 38 (K): CA 58.569 58.569 59.429 -0.861 RESID 38 (K): CB 31.677 31.677 32.024 -0.347 RESID 38 (K): H 8.226 8.226 8.317 -0.091 RESID 39 (M): N 117.932 117.932 118.091 -0.159 RESID 39 (M): HA 4.135 4.135 4.207 -0.072 RESID 39 (M): C 178.602 178.602 178.399 0.203 RESID 39 (M): CA 58.851 58.851 59.100 -0.249 RESID 39 (M): CB 32.220 32.220 32.218 0.002 RESID 39 (M): H 8.262 8.262 8.416 -0.154 RESID 40 (T): N 117.201 117.201 115.481 1.720 RESID 40 (T): HA 3.673 3.673 3.994 -0.321 RESID 40 (T): C 175.927 175.927 176.638 -0.711 RESID 40 (T): CA 67.352 67.352 66.875 0.477 RESID 40 (T): H 8.341 8.341 7.643 0.698 RESID 41 (L): N 120.040 120.040 122.841 -2.801 RESID 41 (L): HA 4.052 4.052 4.226 -0.174 RESID 41 (L): C 177.809 177.809 178.666 -0.857 RESID 41 (L): CA 58.387 58.387 57.593 0.794 RESID 41 (L): H 8.181 8.181 7.699 0.482 RESID 42 (C): N 117.556 117.556 118.966 -1.410 RESID 42 (C): HA 3.952 3.952 4.112 -0.160 RESID 42 (C): C 176.460 176.460 177.662 -1.202 RESID 42 (C): CA 64.496 64.496 63.281 1.215 RESID 42 (C): CB 26.833 26.833 26.535 0.298 RESID 42 (C): H 7.949 7.949 7.864 0.085 RESID 43 (I): N 117.336 117.336 120.212 -2.876 RESID 43 (I): HA 3.629 3.629 3.755 -0.126 RESID 43 (I): C 177.256 177.256 177.801 -0.545 RESID 43 (I): CA 65.075 65.075 64.882 0.193 RESID 43 (I): CB 37.944 37.944 37.852 0.091 RESID 43 (I): H 8.347 8.347 7.723 0.624 RESID 44 (S): N 116.243 116.243 115.991 0.252 RESID 44 (S): HA 4.083 4.083 4.245 -0.162 RESID 44 (S): C 176.305 176.305 176.549 -0.244 RESID 44 (S): CA 63.348 63.348 62.064 1.284 RESID 44 (S): CB 62.954 62.954 63.357 -0.403 RESID 44 (S): H 8.064 8.064 7.819 0.245 RESID 45 (V): N 120.333 120.333 121.881 -1.548 RESID 45 (V): HA 3.516 3.516 3.828 -0.312 RESID 45 (V): C 177.247 177.247 176.953 0.294 RESID 45 (V): CA 66.938 66.938 64.944 1.995 RESID 45 (V): CB 31.760 31.760 31.567 0.193 RESID 45 (V): H 8.036 8.036 8.600 -0.564 RESID 46 (L): N 119.430 119.430 119.833 -0.403 RESID 46 (L): HA 3.948 3.948 4.081 -0.133 RESID 46 (L): C 180.032 180.032 179.060 0.972 RESID 46 (L): CA 58.526 58.526 57.637 0.889 RESID 46 (L): CB 41.985 41.985 41.840 0.145 RESID 46 (L): H 7.959 7.959 7.356 0.603 RESID 47 (L): N 121.110 121.110 120.928 0.182 RESID 47 (L): HA 3.998 3.998 3.971 0.027 RESID 47 (L): C 177.985 177.985 178.213 -0.228 RESID 47 (L): CA 58.439 58.439 58.292 0.146 RESID 47 (L): CB 42.046 42.046 41.827 0.219 RESID 47 (L): H 8.695 8.695 7.587 1.108 RESID 48 (A): N 121.251 121.251 121.510 -0.259 RESID 48 (A): HA 3.845 3.845 3.998 -0.153 RESID 48 (A): C 178.834 178.834 179.483 -0.649 RESID 48 (A): CA 55.709 55.709 55.222 0.487 RESID 48 (A): CB 18.133 18.133 18.213 -0.080 RESID 48 (A): H 8.272 8.272 7.797 0.475 RESID 49 (L): N 116.290 116.290 118.201 -1.911 RESID 49 (L): HA 3.997 3.997 4.196 -0.199 RESID 49 (L): C 178.068 178.068 178.863 -0.795 RESID 49 (L): CA 58.308 58.308 57.736 0.571 RESID 49 (L): CB 41.946 41.946 41.584 0.362 RESID 49 (L): H 8.526 8.526 7.901 0.625 RESID 50 (T): N 115.495 115.495 116.255 -0.760 RESID 50 (T): HA 3.692 3.692 3.991 -0.299 RESID 50 (T): C 176.061 176.061 177.013 -0.952 RESID 50 (T): CA 68.786 68.786 67.217 1.569 RESID 50 (T): H 7.996 7.996 7.788 0.208 RESID 51 (V): N 119.977 119.977 121.618 -1.641 RESID 51 (V): HA 3.496 3.496 3.606 -0.110 RESID 51 (V): C 177.063 177.063 178.076 -1.013 RESID 51 (V): CA 67.363 67.363 67.236 0.127 RESID 51 (V): CB 31.618 31.618 31.269 0.349 RESID 51 (V): H 8.145 8.145 7.705 0.440 RESID 52 (F): N 118.836 118.836 118.391 0.445 RESID 52 (F): HA 4.102 4.102 4.254 -0.152 RESID 52 (F): C 176.721 176.721 178.108 -1.387 RESID 52 (F): CA 61.639 61.639 62.039 -0.400 RESID 52 (F): CB 39.329 39.329 38.465 0.864 RESID 52 (F): H 8.354 8.354 7.521 0.833 RESID 53 (L): N 117.271 117.271 120.706 -3.435 RESID 53 (L): HA 3.872 3.872 4.017 -0.145 RESID 53 (L): C 179.184 179.184 178.541 0.643 RESID 53 (L): CA 57.857 57.857 58.506 -0.649 RESID 53 (L): CB 41.995 41.995 42.011 -0.016 RESID 53 (L): H 8.438 8.438 8.627 -0.189 RESID 54 (L): N 119.310 119.310 118.906 0.404 RESID 54 (L): HA 4.007 4.007 4.027 -0.020 RESID 54 (L): C 179.224 179.224 178.330 0.894 RESID 54 (L): CA 58.088 58.088 58.081 0.007 RESID 54 (L): CB 42.029 42.029 41.785 0.243 RESID 54 (L): H 8.147 8.147 8.115 0.032 RESID 55 (L): N 118.400 118.400 120.230 -1.830 RESID 55 (L): HA 4.100 4.100 3.989 0.111 RESID 55 (L): C 178.974 178.974 178.580 0.394 RESID 55 (L): CA 57.861 57.861 58.325 -0.464 RESID 55 (L): CB 41.972 41.972 42.179 -0.207 RESID 55 (L): H 8.096 8.096 7.255 0.841 RESID 56 (I): N 115.919 115.919 117.602 -1.683 RESID 56 (I): HA 3.856 3.856 3.697 0.159 RESID 56 (I): C 176.763 176.763 178.095 -1.332 RESID 56 (I): CA 63.511 63.511 64.777 -1.266 RESID 56 (I): CB 37.689 37.689 37.687 0.002 RESID 56 (I): H 8.028 8.028 7.816 0.212 RESID 57 (S): N 114.862 114.862 115.682 -0.820 RESID 57 (S): HA 4.178 4.178 4.162 0.016 RESID 57 (S): C 175.258 175.258 176.109 -0.851 RESID 57 (S): CA 60.946 60.946 61.481 -0.535 RESID 57 (S): CB 63.558 63.558 63.346 0.212 RESID 57 (S): H 7.689 7.689 8.224 -0.535 RESID 58 (K): N 118.080 118.080 120.497 -2.417 RESID 58 (K): HA 4.287 4.287 4.173 0.114 RESID 58 (K): C 176.668 176.668 176.767 -0.099 RESID 58 (K): CA 56.107 56.107 57.279 -1.172 RESID 58 (K): CB 32.064 32.064 32.961 -0.897 RESID 58 (K): H 7.595 7.595 7.533 0.062 RESID 59 (I): N 116.926 116.926 118.562 -1.636 RESID 59 (I): HA 4.034 4.034 3.792 0.242 RESID 59 (I): C 175.226 175.226 174.302 0.924 RESID 59 (I): CA 62.384 62.384 62.310 0.073 RESID 59 (I): CB 38.073 38.073 38.032 0.041 RESID 59 (I): H 7.706 7.706 7.485 0.221 RESID 60 (V): N 119.235 119.235 119.617 -0.382 RESID 60 (V): HA 4.326 4.326 4.590 -0.264 RESID 60 (V): CA 59.747 59.747 58.935 0.812 RESID 60 (V): CB 32.266 32.266 32.223 0.043 RESID 60 (V): H 7.586 7.586 8.086 -0.500 RESID 61 (P): HA 4.644 4.644 4.779 -0.135 RESID 61 (P): CA 61.521 61.521 62.361 -0.840 RESID 61 (P): CB 31.136 31.136 30.913 0.223 RESID 62 (P): HA 4.491 4.491 4.329 0.162 RESID 62 (P): C 176.912 176.912 176.577 0.335 RESID 62 (P): CA 63.243 63.243 63.942 -0.699 RESID 62 (P): CB 31.878 31.878 32.109 -0.231 RESID 63 (T): N 111.607 111.607 112.101 -0.494 RESID 63 (T): HA 4.447 4.447 4.048 0.399 RESID 63 (T): C 174.725 174.725 173.674 1.051 RESID 63 (T): CA 61.245 61.245 62.984 -1.739 RESID 63 (T): CB 69.807 69.807 67.943 1.864 RESID 63 (T): H 7.915 7.915 8.308 -0.393 RESID 64 (S): N 116.516 116.516 113.382 3.134 RESID 64 (S): HA 4.411 4.411 4.506 -0.095 RESID 64 (S): C 174.580 174.580 172.747 1.833 RESID 64 (S): CA 58.608 58.608 57.178 1.430 RESID 64 (S): CB 63.742 63.742 64.126 -0.384 RESID 64 (S): H 8.127 8.127 7.831 0.296 RESID 65 (S): N 116.921 116.921 118.591 -1.670 RESID 65 (S): HA 4.453 4.453 4.881 -0.428 RESID 65 (S): C 174.100 174.100 173.474 0.626 RESID 65 (S): CA 58.584 58.584 57.727 0.857 RESID 65 (S): CB 63.668 63.668 63.860 -0.192 RESID 65 (S): H 8.169 8.169 8.653 -0.484 RESID 66 (D): N 120.478 120.478 122.378 -1.900 RESID 66 (D): HA 4.624 4.624 4.864 -0.240 RESID 66 (D): C 175.730 175.730 174.436 1.294 RESID 66 (D): CA 54.245 54.245 54.141 0.104 RESID 66 (D): CB 41.195 41.195 41.376 -0.181 RESID 66 (D): H 8.154 8.154 8.349 -0.195 RESID 67 (S): N 115.159 115.159 114.988 0.171 RESID 67 (S): HA 4.528 4.528 4.782 -0.254 RESID 67 (S): CA 56.493 56.493 56.227 0.266 RESID 67 (S): CB 63.604 63.604 63.698 -0.094 RESID 67 (S): H 7.930 7.930 8.391 -0.461 RESID 68 (P): HA 4.395 4.395 4.559 -0.164 RESID 68 (P): C 176.652 176.652 176.302 0.350 RESID 68 (P): CA 63.593 63.593 63.339 0.254 RESID 68 (P): CB 31.352 31.352 32.288 -0.936 RESID 69 (S): N 115.859 115.859 112.644 3.215 RESID 69 (S): HA 4.436 4.436 4.273 0.163 RESID 69 (S): C 174.611 174.611 175.479 -0.868 RESID 69 (S): CA 58.264 58.264 58.373 -0.109 RESID 69 (S): CB 63.919 63.919 62.984 0.935 RESID 69 (S): H 8.256 8.256 8.265 -0.009 RESID 70 (V): N 117.241 117.241 119.204 -1.963 RESID 70 (V): HA 3.802 3.802 4.199 -0.397 RESID 70 (V): C 177.772 177.772 177.276 0.496 RESID 70 (V): CA 66.644 66.644 65.016 1.628 RESID 70 (V): CB 31.896 31.896 31.585 0.311 RESID 70 (V): H 8.211 8.211 8.304 -0.093 RESID 71 (G): N 106.999 106.999 108.069 -1.070 RESID 71 (G): C 175.551 175.551 175.956 -0.405 RESID 71 (G): CA 47.245 47.245 46.838 0.407 RESID 71 (G): H 8.566 8.566 8.554 0.012 RESID 72 (E): N 121.376 121.376 122.616 -1.240 RESID 72 (E): HA 3.889 3.889 3.695 0.194 RESID 72 (E): C 178.495 178.495 178.197 0.298 RESID 72 (E): CA 60.118 60.118 59.654 0.464 RESID 72 (E): CB 29.590 29.590 29.369 0.221 RESID 72 (E): H 7.919 7.919 7.629 0.290 RESID 73 (Y): N 117.643 117.643 116.684 0.959 RESID 73 (Y): HA 4.062 4.062 4.409 -0.347 RESID 73 (Y): C 179.921 179.921 178.477 1.444 RESID 73 (Y): CA 62.130 62.130 60.431 1.699 RESID 73 (Y): CB 38.917 38.917 37.995 0.922 RESID 73 (Y): H 8.095 8.095 7.313 0.782 RESID 74 (L): N 121.712 121.712 121.392 0.320 RESID 74 (L): HA 4.063 4.063 4.052 0.011 RESID 74 (L): C 178.385 178.385 178.244 0.141 RESID 74 (L): CA 58.474 58.474 57.193 1.282 RESID 74 (L): CB 41.938 41.938 41.666 0.272 RESID 74 (L): H 8.615 8.615 8.082 0.533 RESID 75 (M): N 119.087 119.087 119.484 -0.397 RESID 75 (M): HA 4.056 4.056 3.894 0.162 RESID 75 (M): C 177.851 177.851 177.914 -0.063 RESID 75 (M): CA 59.166 59.166 59.619 -0.453 RESID 75 (M): CB 32.093 32.093 32.191 -0.098 RESID 75 (M): H 8.362 8.362 7.958 0.404 RESID 76 (F): N 117.788 117.788 115.416 2.372 RESID 76 (F): HA 4.105 4.105 4.342 -0.237 RESID 76 (F): C 177.305 177.305 177.981 -0.676 RESID 76 (F): CA 61.376 61.376 59.908 1.468 RESID 76 (F): CB 38.961 38.961 37.551 1.410 RESID 76 (F): H 8.471 8.471 7.444 1.027 RESID 77 (T): N 115.298 115.298 117.444 -2.146 RESID 77 (T): HA 3.673 3.673 4.193 -0.520 RESID 77 (T): C 176.057 176.057 176.169 -0.112 RESID 77 (T): CA 68.423 68.423 66.824 1.599 RESID 77 (T): CB 68.204 68.204 68.810 -0.606 RESID 77 (T): H 8.179 8.179 7.646 0.533 RESID 78 (M): N 119.204 119.204 122.132 -2.928 RESID 78 (M): HA 4.092 4.092 4.019 0.073 RESID 78 (M): C 179.421 179.421 178.215 1.206 RESID 78 (M): CA 58.810 58.810 59.848 -1.038 RESID 78 (M): CB 32.176 32.176 32.520 -0.344 RESID 78 (M): H 8.310 8.310 8.603 -0.293 RESID 79 (V): N 122.115 122.115 119.535 2.580 RESID 79 (V): HA 3.492 3.492 3.651 -0.159 RESID 79 (V): C 176.866 176.866 178.193 -1.327 RESID 79 (V): CA 67.374 67.374 67.070 0.304 RESID 79 (V): CB 31.615 31.615 31.444 0.171 RESID 79 (V): H 8.239 8.239 7.998 0.241 RESID 80 (L): N 120.240 120.240 120.468 -0.228 RESID 80 (L): HA 3.939 3.939 4.271 -0.332 RESID 80 (L): C 180.078 180.078 179.450 0.628 RESID 80 (L): CA 58.597 58.597 58.486 0.111 RESID 80 (L): CB 41.941 41.941 41.837 0.103 RESID 80 (L): H 8.058 8.058 7.545 0.513 RESID 81 (V): N 120.008 120.008 119.718 0.290 RESID 81 (V): HA 3.458 3.458 3.743 -0.285 RESID 81 (V): C 177.670 177.670 178.674 -1.004 RESID 81 (V): CA 67.337 67.337 66.545 0.792 RESID 81 (V): CB 31.615 31.615 31.415 0.200 RESID 81 (V): H 8.800 8.800 8.702 0.098 RESID 82 (T): N 116.872 116.872 117.076 -0.204 RESID 82 (T): HA 3.676 3.676 3.928 -0.252 RESID 82 (T): C 176.268 176.268 177.019 -0.751 RESID 82 (T): CA 68.590 68.590 67.116 1.474 RESID 82 (T): CB 68.468 68.468 68.444 0.024 RESID 82 (T): H 8.109 8.109 8.191 -0.082 RESID 83 (F): N 119.777 119.777 120.987 -1.210 RESID 83 (F): HA 4.081 4.081 4.321 -0.240 RESID 83 (F): C 178.015 178.015 177.508 0.507 RESID 83 (F): CA 61.612 61.612 61.508 0.104 RESID 83 (F): CB 38.686 38.686 38.809 -0.123 RESID 83 (F): H 8.754 8.754 7.828 0.926 RESID 84 (S): N 117.769 117.769 116.553 1.216 RESID 84 (S): HA 4.091 4.091 4.182 -0.091 RESID 84 (S): C 175.899 175.899 176.793 -0.894 RESID 84 (S): CA 63.269 63.269 61.205 2.064 RESID 84 (S): CB 62.962 62.962 63.354 -0.392 RESID 84 (S): H 8.335 8.335 7.872 0.463 RESID 85 (I): N 122.986 122.986 122.388 0.598 RESID 85 (I): HA 3.649 3.649 3.779 -0.130 RESID 85 (I): C 177.778 177.778 177.832 -0.054 RESID 85 (I): CA 65.504 65.504 63.871 1.633 RESID 85 (I): CB 38.115 38.115 36.477 1.638 RESID 85 (I): H 8.187 8.187 8.376 -0.189 RESID 86 (V): N 117.289 117.289 119.290 -2.001 RESID 86 (V): HA 3.509 3.509 3.658 -0.149 RESID 86 (V): C 177.816 177.816 177.870 -0.054 RESID 86 (V): CA 67.047 67.047 67.189 -0.142 RESID 86 (V): CB 31.597 31.597 30.829 0.768 RESID 86 (V): H 8.367 8.367 8.126 0.241 RESID 87 (T): N 116.788 116.788 112.889 3.899 RESID 87 (T): HA 3.758 3.758 3.873 -0.115 RESID 87 (T): C 176.095 176.095 176.683 -0.588 RESID 87 (T): CA 67.248 67.248 66.331 0.917 RESID 87 (T): H 8.007 8.007 7.266 0.741 RESID 88 (S): N 116.157 116.157 118.033 -1.876 RESID 88 (S): HA 4.018 4.018 4.133 -0.115 RESID 88 (S): C 174.932 174.932 176.460 -1.528 RESID 88 (S): CA 62.717 62.717 61.827 0.890 RESID 88 (S): CB 62.954 62.954 62.880 0.074 RESID 88 (S): H 7.662 7.662 7.628 0.034 RESID 89 (V): N 117.956 117.956 121.050 -3.094 RESID 89 (V): HA 3.516 3.516 3.771 -0.255 RESID 89 (V): CA 67.266 67.266 66.093 1.173 RESID 89 (V): H 8.274 8.274 7.897 0.377 RESID 90 (C): N 116.319 116.319 117.552 -1.233 RESID 90 (C): HA 4.229 4.229 4.252 -0.023 RESID 90 (C): C 175.174 175.174 176.242 -1.068 RESID 90 (C): CA 62.618 62.618 62.593 0.025 RESID 90 (C): CB 26.791 26.791 26.784 0.007 RESID 90 (C): H 7.654 7.654 7.537 0.117 RESID 91 (V): N 115.534 115.534 118.195 -2.661 RESID 91 (V): HA 3.626 3.626 3.824 -0.198 RESID 91 (V): C 176.038 176.038 177.265 -1.227 RESID 91 (V): CA 63.608 63.608 65.186 -1.578 RESID 91 (V): CB 31.922 31.922 32.027 -0.105 RESID 91 (V): H 7.760 7.760 7.360 0.400 RESID 92 (L): N 119.713 119.713 121.076 -1.363 RESID 92 (L): HA 4.240 4.240 4.199 0.041 RESID 92 (L): C 176.769 176.769 177.365 -0.596 RESID 92 (L): CA 55.590 55.590 57.376 -1.786 RESID 92 (L): CB 41.932 41.932 42.838 -0.906 RESID 92 (L): H 7.732 7.732 7.567 0.165 RESID 93 (N): N 117.817 117.817 115.041 2.776 RESID 93 (N): HA 4.676 4.676 5.020 -0.344 RESID 93 (N): C 174.955 174.955 173.283 1.672 RESID 93 (N): CA 53.255 53.255 52.617 0.638 RESID 93 (N): CB 39.508 39.508 41.865 -2.357 RESID 93 (N): H 7.916 7.916 8.082 -0.166 RESID 94 (V): N 118.650 118.650 117.998 0.652 RESID 94 (V): HA 4.024 4.024 4.442 -0.418 RESID 94 (V): C 175.740 175.740 174.764 0.976 RESID 94 (V): CA 62.532 62.532 61.337 1.195 RESID 94 (V): CB 32.632 32.632 33.858 -1.226 RESID 94 (V): H 7.730 7.730 8.233 -0.503 RESID 95 (H): N 121.293 121.293 126.589 -5.296 RESID 95 (H): HA 4.619 4.619 4.830 -0.211 RESID 95 (H): C 174.146 174.146 173.500 0.646 RESID 95 (H): CA 55.582 55.582 56.291 -0.709 RESID 95 (H): CB 29.755 29.755 31.368 -1.613 RESID 95 (H): H 8.341 8.341 8.560 -0.219 RESID 96 (H): N 122.728 122.728 122.743 -0.015 RESID 96 (H): HA 4.635 4.635 4.689 -0.054 RESID 96 (H): CA 55.582 55.582 56.003 -0.421 RESID 96 (H): CB 29.773 29.773 32.083 -2.310 RESID 96 (H): H 8.333 8.333 8.223 0.111 RESID 97 (R): HA 4.295 4.295 4.254 0.041 RESID 97 (R): C 175.776 175.776 175.426 0.350 RESID 97 (R): CA 56.230 56.230 56.666 -0.436 RESID 97 (R): CB 31.030 31.030 29.008 2.022 RESID 98 (S): N 118.439 118.439 119.692 -1.253 RESID 98 (S): HA 4.736 4.736 4.785 -0.049 RESID 98 (S): CA 56.614 56.614 56.170 0.444 RESID 98 (S): CB 63.622 63.622 64.536 -0.914 RESID 98 (S): H 8.250 8.250 8.039 0.211 RESID 99 (P): HA 4.394 4.394 4.453 -0.059 RESID 99 (P): C 176.879 176.879 176.747 0.132 RESID 99 (P): CA 63.697 63.697 64.236 -0.539 RESID 99 (P): CB 32.046 32.046 32.241 -0.195 RESID 100 (E): N 120.297 120.297 118.678 1.619 RESID 100 (E): HA 4.299 4.299 4.643 -0.344 RESID 100 (E): C 176.576 176.576 175.564 1.012 RESID 100 (E): CA 56.467 56.467 55.747 0.720 RESID 100 (E): CB 29.944 29.944 32.600 -2.656 RESID 100 (E): H 8.391 8.391 8.223 0.168 RESID 101 (T): N 114.144 114.144 111.648 2.496 RESID 101 (T): HA 4.280 4.280 4.727 -0.447 RESID 101 (T): C 174.515 174.515 173.894 0.621 RESID 101 (T): CA 61.975 61.975 61.109 0.866 RESID 101 (T): CB 69.817 69.817 70.186 -0.369 RESID 101 (T): H 7.946 7.946 8.428 -0.482 RESID 102 (H): N 120.429 120.429 120.967 -0.538 RESID 102 (H): HA 4.750 4.750 4.828 -0.078 RESID 102 (H): C 174.764 174.764 174.573 0.191 RESID 102 (H): CA 55.685 55.685 56.123 -0.438 RESID 102 (H): CB 29.245 29.245 30.555 -1.310 RESID 102 (H): H 8.459 8.459 8.585 -0.126 RESID 103 (T): N 114.319 114.319 112.134 2.185 RESID 103 (T): HA 4.345 4.345 4.373 -0.028 RESID 103 (T): C 175.087 175.087 175.063 0.024 RESID 103 (T): CA 61.976 61.976 60.592 1.384 RESID 103 (T): CB 69.831 69.831 70.738 -0.907 RESID 103 (T): H 8.068 8.068 7.721 0.347 RESID 104 (G): N 111.143 111.143 107.402 3.741 RESID 104 (G): C 174.757 174.757 174.640 0.117 RESID 104 (G): CA 45.602 45.602 44.858 0.744 RESID 104 (G): H 8.389 8.389 8.255 0.134 RESID 105 (G): N 108.642 108.642 108.903 -0.261 RESID 105 (G): C 174.892 174.892 174.933 -0.041 RESID 105 (G): CA 45.602 45.602 44.167 1.435 RESID 105 (G): H 8.272 8.272 8.100 0.172 RESID 106 (G): N 108.820 108.820 109.157 -0.337 RESID 106 (G): C 174.886 174.886 174.858 0.028 RESID 106 (G): CA 45.602 45.602 45.025 0.577 RESID 106 (G): H 8.359 8.359 8.269 0.090 RESID 107 (G): N 108.550 108.550 109.606 -1.056 RESID 107 (G): C 174.886 174.886 175.461 -0.575 RESID 107 (G): CA 45.602 45.602 44.667 0.935 RESID 107 (G): H 8.338 8.338 7.620 0.718 RESID 108 (G): N 108.519 108.519 108.934 -0.415 RESID 108 (G): C 175.411 175.411 175.740 -0.329 RESID 108 (G): CA 45.807 45.807 44.683 1.124 RESID 108 (G): H 8.336 8.336 8.348 -0.012 RESID 109 (I): N 120.914 120.914 122.040 -1.126 RESID 109 (I): HA 3.976 3.976 3.859 0.117 RESID 109 (I): C 176.019 176.019 176.208 -0.189 RESID 109 (I): CA 62.927 62.927 64.034 -1.107 RESID 109 (I): CB 38.073 38.073 38.074 -0.001 RESID 109 (I): H 8.233 8.233 7.882 0.351 RESID 110 (D): N 121.149 121.149 119.615 1.534 RESID 110 (D): HA 4.252 4.252 4.341 -0.089 RESID 110 (D): C 177.648 177.648 178.738 -1.090 RESID 110 (D): CA 56.801 56.801 57.842 -1.041 RESID 110 (D): CB 40.181 40.181 40.863 -0.682 RESID 110 (D): H 8.369 8.369 8.626 -0.257 RESID 111 (R): N 119.198 119.198 119.979 -0.781 RESID 111 (R): HA 3.989 3.989 4.219 -0.230 RESID 111 (R): C 177.502 177.502 178.888 -1.386 RESID 111 (R): CA 58.720 58.720 59.233 -0.512 RESID 111 (R): CB 30.103 30.103 30.270 -0.167 RESID 111 (R): H 7.835 7.835 7.791 0.044 RESID 112 (L): N 118.935 118.935 119.536 -0.601 RESID 112 (L): HA 4.003 4.003 4.150 -0.147 RESID 112 (L): C 178.356 178.356 178.644 -0.288 RESID 112 (L): CA 58.235 58.235 58.235 -0.000 RESID 112 (L): CB 41.743 41.743 41.785 -0.042 RESID 112 (L): H 7.783 7.783 7.738 0.045 RESID 113 (F): N 116.117 116.117 118.507 -2.390 RESID 113 (F): HA 4.084 4.084 4.253 -0.169 RESID 113 (F): C 177.092 177.092 177.300 -0.208 RESID 113 (F): CA 62.392 62.392 61.681 0.711 RESID 113 (F): CB 38.891 38.891 39.266 -0.375 RESID 113 (F): H 8.072 8.072 7.975 0.097 RESID 114 (L): N 118.710 118.710 120.767 -2.057 RESID 114 (L): HA 4.001 4.001 4.117 -0.116 RESID 114 (L): C 178.210 178.210 178.331 -0.121 RESID 114 (L): CA 58.509 58.509 58.948 -0.439 RESID 114 (L): CB 41.784 41.784 41.798 -0.014 RESID 114 (L): H 7.881 7.881 7.814 0.067 RESID 115 (W): N 117.801 117.801 121.132 -3.331 RESID 115 (W): HA 4.282 4.282 4.257 0.025 RESID 115 (W): C 178.536 178.536 178.531 0.005 RESID 115 (W): CA 60.744 60.744 61.526 -0.782 RESID 115 (W): CB 29.125 29.125 29.456 -0.331 RESID 115 (W): H 7.925 7.925 8.247 -0.322 RESID 116 (I): N 118.212 118.212 115.780 2.432 RESID 116 (I): HA 3.694 3.694 3.791 -0.097 RESID 116 (I): C 177.423 177.423 177.724 -0.301 RESID 116 (I): CA 65.987 65.987 64.628 1.359 RESID 116 (I): CB 38.151 38.151 37.318 0.833 RESID 116 (I): H 8.355 8.355 7.619 0.736 RESID 117 (F): N 119.509 119.509 121.446 -1.937 RESID 117 (F): HA 4.094 4.094 4.194 -0.100 RESID 117 (F): C 177.389 177.389 176.325 1.064 RESID 117 (F): CA 61.945 61.945 60.529 1.415 RESID 117 (F): CB 38.939 38.939 39.132 -0.193 RESID 117 (F): H 8.419 8.419 7.511 0.908 RESID 118 (V): N 118.927 118.927 120.677 -1.750 RESID 118 (V): HA 3.510 3.510 3.218 0.292 RESID 118 (V): C 177.452 177.452 177.550 -0.098 RESID 118 (V): CA 67.440 67.440 65.621 1.819 RESID 118 (V): CB 31.462 31.462 31.477 -0.015 RESID 118 (V): H 8.509 8.509 7.930 0.579 RESID 119 (F): N 118.638 118.638 120.754 -2.116 RESID 119 (F): HA 4.040 4.040 4.185 -0.145 RESID 119 (F): C 177.403 177.403 176.692 0.711 RESID 119 (F): CA 62.603 62.603 60.786 1.817 RESID 119 (F): CB 39.145 39.145 39.224 -0.079 RESID 119 (F): H 8.477 8.477 8.299 0.178 RESID 120 (V): N 118.660 118.660 119.020 -0.360 RESID 120 (V): HA 3.467 3.467 3.695 -0.228 RESID 120 (V): C 177.851 177.851 176.966 0.885 RESID 120 (V): CA 67.436 67.436 65.353 2.083 RESID 120 (V): CB 31.659 31.659 31.853 -0.194 RESID 120 (V): H 8.705 8.705 7.627 1.078 RESID 121 (C): N 117.055 117.055 117.544 -0.489 RESID 121 (C): HA 3.902 3.902 4.260 -0.358 RESID 121 (C): C 177.629 177.629 175.942 1.687 RESID 121 (C): CA 64.339 64.339 60.781 3.558 RESID 121 (C): CB 26.789 26.789 26.121 0.668 RESID 121 (C): H 7.981 7.981 7.527 0.454 RESID 122 (V): N 120.422 120.422 121.770 -1.348 RESID 122 (V): HA 3.479 3.479 3.724 -0.245 RESID 122 (V): C 176.923 176.923 177.753 -0.830 RESID 122 (V): CA 67.261 67.261 66.830 0.431 RESID 122 (V): CB 32.126 32.126 31.349 0.777 RESID 122 (V): H 8.487 8.487 7.845 0.642 RESID 123 (F): N 117.927 117.927 120.146 -2.219 RESID 123 (F): HA 4.034 4.034 3.964 0.070 RESID 123 (F): C 178.151 178.151 176.891 1.260 RESID 123 (F): CA 62.094 62.094 61.546 0.548 RESID 123 (F): CB 38.637 38.637 38.682 -0.045 RESID 123 (F): H 8.630 8.630 7.719 0.911 RESID 124 (G): N 106.539 106.539 104.490 2.049 RESID 124 (G): C 174.290 174.290 175.877 -1.587 RESID 124 (G): CA 47.551 47.551 46.768 0.783 RESID 124 (G): H 8.689 8.689 7.613 1.076 RESID 125 (T): N 117.059 117.059 119.383 -2.324 RESID 125 (T): HA 3.649 3.649 3.968 -0.319 RESID 125 (T): C 176.231 176.231 176.642 -0.411 RESID 125 (T): CA 67.989 67.989 67.152 0.837 RESID 125 (T): H 7.553 7.553 7.331 0.222 RESID 126 (I): N 119.538 119.538 119.955 -0.417 RESID 126 (I): HA 3.648 3.648 3.840 -0.192 RESID 126 (I): C 177.976 177.976 178.355 -0.379 RESID 126 (I): CA 65.715 65.715 63.583 2.132 RESID 126 (I): CB 37.830 37.830 36.329 1.501 RESID 126 (I): H 8.003 8.003 8.294 -0.291 RESID 127 (G): N 105.404 105.404 108.203 -2.799 RESID 127 (G): C 174.597 174.597 176.198 -1.601 RESID 127 (G): CA 47.569 47.569 46.793 0.776 RESID 127 (G): H 8.438 8.438 7.470 0.968 RESID 128 (M): N 117.893 117.893 119.044 -1.151 RESID 128 (M): HA 4.153 4.153 4.441 -0.288 RESID 128 (M): C 177.815 177.815 178.202 -0.387 RESID 128 (M): CA 58.198 58.198 57.849 0.349 RESID 128 (M): CB 32.113 32.113 33.053 -0.941 RESID 128 (M): H 7.821 7.821 7.514 0.307 RESID 129 (F): N 116.018 116.018 121.915 -5.897 RESID 129 (F): HA 4.134 4.134 4.254 -0.120 RESID 129 (F): C 175.863 175.863 175.250 0.613 RESID 129 (F): CA 59.815 59.815 60.584 -0.769 RESID 129 (F): CB 39.090 39.090 38.930 0.160 RESID 129 (F): H 7.797 7.797 8.419 -0.622 RESID 130 (L): N 115.806 115.806 117.078 -1.272 RESID 130 (L): HA 4.338 4.338 4.019 0.319 RESID 130 (L): C 177.219 177.219 177.721 -0.502 RESID 130 (L): CA 55.467 55.467 55.003 0.464 RESID 130 (L): CB 42.424 42.424 42.090 0.334 RESID 130 (L): H 7.745 7.745 7.511 0.234 RESID 131 (Q): N 118.630 118.630 119.371 -0.741 RESID 131 (Q): HA 4.104 4.104 4.084 0.020 RESID 131 (Q): CA 60.319 60.319 58.215 2.104 RESID 131 (Q): CB 26.821 26.821 27.355 -0.534 RESID 131 (Q): H 7.808 7.808 7.343 0.465 RESID 132 (P): HA 4.373 4.373 4.329 0.044 RESID 132 (P): C 177.739 177.739 176.908 0.831 RESID 132 (P): CA 65.383 65.383 62.692 2.691 RESID 132 (P): CB 31.526 31.526 31.986 -0.460 RESID 133 (L): N 115.632 115.632 116.610 -0.978 RESID 133 (L): HA 4.064 4.064 4.101 -0.037 RESID 133 (L): C 176.918 176.918 176.035 0.883 RESID 133 (L): CA 56.401 56.401 56.740 -0.340 RESID 133 (L): CB 41.989 41.989 41.965 0.024 RESID 133 (L): H 7.689 7.689 8.144 -0.455 RESID 134 (F): N 114.807 114.807 116.478 -1.671 RESID 134 (F): HA 4.529 4.529 4.572 -0.043 RESID 134 (F): C 175.245 175.245 174.964 0.281 RESID 134 (F): CA 57.738 57.738 57.560 0.178 RESID 134 (F): CB 39.609 39.609 39.697 -0.088 RESID 134 (F): H 7.679 7.679 7.349 0.330 RESID 135 (Q): N 118.318 118.318 119.592 -1.274 RESID 135 (Q): HA 4.315 4.315 4.178 0.137 RESID 135 (Q): C 175.361 175.361 175.268 0.093 RESID 135 (Q): CA 56.107 56.107 57.087 -0.980 RESID 135 (Q): CB 29.866 29.866 29.252 0.614 RESID 135 (Q): H 7.651 7.651 8.743 -1.092 RESID 136 (E): N 120.684 120.684 119.999 0.685 RESID 136 (E): HA 4.311 4.311 4.260 0.051 RESID 136 (E): C 175.153 175.153 175.130 0.023 RESID 136 (E): CA 56.475 56.475 57.327 -0.852 RESID 136 (E): CB 30.232 30.232 28.973 1.259 RESID 136 (E): H 8.109 8.109 8.507 -0.398 N HA C CA CB H RESID 4 (E): -0.479 -0.357 -0.341 0.592 -0.471 -0.348 RESID 5 (E): -0.149 -0.136 -1.070 -0.420 -0.024 -0.302 RESID 6 (E): -0.813 -0.079 ----- -3.019 1.134 -0.703 RESID 7 (P): ----- -0.117 0.226 0.325 -0.237 ----- RESID 8 (L): 0.634 -0.282 -0.295 0.662 -0.012 0.274 RESID 9 (F): -0.958 0.047 0.608 -0.549 -0.307 0.157 RESID 10 (Y): -1.518 -0.106 0.231 -0.833 -0.414 0.213 RESID 11 (T): 0.720 0.311 -0.875 1.321 0.304 0.166 RESID 12 (I): -0.310 0.030 -1.735 0.028 0.999 0.247 RESID 13 (N): -1.639 -0.107 -1.661 -0.257 1.489 -0.133 RESID 14 (L): -3.505 0.426 -0.088 0.065 -0.408 0.119 RESID 15 (I): -2.161 -0.155 ----- 3.300 0.745 0.744 RESID 17 (P): ----- -0.252 -1.146 0.945 0.077 ----- RESID 18 (C): -4.488 -0.094 0.624 1.040 -1.008 -0.096 RESID 19 (V): 4.446 -0.185 0.640 1.234 0.575 0.826 RESID 20 (L): -0.523 0.057 -0.885 0.311 -0.045 0.606 RESID 21 (I): -0.798 0.000 -0.907 -0.181 0.088 -0.144 RESID 22 (T): -0.079 -0.281 -0.785 1.476 0.272 -0.229 RESID 23 (S): -0.953 0.020 -0.991 1.965 0.249 -0.231 RESID 24 (L): -0.134 -0.187 -1.346 0.392 0.966 0.257 RESID 25 (A): -2.064 -0.253 -2.076 0.756 -0.307 0.458 RESID 26 (I): -4.349 -0.055 -0.138 -0.017 -0.186 0.053 RESID 27 (L): -1.304 -0.121 -1.072 0.816 1.191 -0.496 RESID 28 (V): -6.550 -0.297 -1.020 0.002 0.482 0.475 RESID 29 (F): -4.690 0.014 -1.076 -1.153 0.153 0.100 RESID 30 (Y): -0.862 -0.163 -0.985 -1.319 0.174 0.199 RESID 31 (L): 1.367 -0.381 ----- 1.678 -0.189 -0.398 RESID 32 (P): ----- ----- -0.050 ----- ----- ----- RESID 33 (S): -1.636 -0.157 0.111 1.337 ----- -0.372 RESID 34 (D): 1.087 -0.204 1.200 0.998 -1.960 0.437 RESID 35 (C): -3.997 -0.611 -1.004 2.855 -0.956 -0.804 RESID 36 (G): 1.902 ----- 0.072 1.115 ----- 0.193 RESID 37 (E): 1.663 -0.054 -1.831 -0.299 0.013 -0.292 RESID 38 (K): 4.431 0.036 -0.978 -0.861 -0.347 -0.091 RESID 39 (M): -0.159 -0.072 0.203 -0.249 0.002 -0.154 RESID 40 (T): 1.720 -0.321 -0.711 0.477 ----- 0.698 RESID 41 (L): -2.801 -0.174 -0.857 0.794 ----- 0.482 RESID 42 (C): -1.410 -0.160 -1.202 1.215 0.298 0.085 RESID 43 (I): -2.876 -0.126 -0.545 0.193 0.091 0.624 RESID 44 (S): 0.252 -0.162 -0.244 1.284 -0.403 0.245 RESID 45 (V): -1.548 -0.312 0.294 1.995 0.193 -0.564 RESID 46 (L): -0.403 -0.133 0.972 0.889 0.145 0.603 RESID 47 (L): 0.182 0.027 -0.228 0.146 0.219 1.108 RESID 48 (A): -0.259 -0.153 -0.649 0.487 -0.080 0.475 RESID 49 (L): -1.911 -0.199 -0.795 0.571 0.362 0.625 RESID 50 (T): -0.760 -0.299 -0.952 1.569 ----- 0.208 RESID 51 (V): -1.641 -0.110 -1.013 0.127 0.349 0.440 RESID 52 (F): 0.445 -0.152 -1.387 -0.400 0.864 0.833 RESID 53 (L): -3.435 -0.145 0.643 -0.649 -0.016 -0.189 RESID 54 (L): 0.404 -0.020 0.894 0.007 0.243 0.032 RESID 55 (L): -1.830 0.111 0.394 -0.464 -0.207 0.841 RESID 56 (I): -1.683 0.159 -1.332 -1.266 0.002 0.212 RESID 57 (S): -0.820 0.016 -0.851 -0.535 0.212 -0.535 RESID 58 (K): -2.417 0.114 -0.099 -1.172 -0.897 0.062 RESID 59 (I): -1.636 0.242 0.924 0.073 0.041 0.221 RESID 60 (V): -0.382 -0.264 ----- 0.812 0.043 -0.500 RESID 61 (P): ----- -0.135 ----- -0.840 0.223 ----- RESID 62 (P): ----- 0.162 0.335 -0.699 -0.231 ----- RESID 63 (T): -0.494 0.399 1.051 -1.739 1.864 -0.393 RESID 64 (S): 3.134 -0.095 1.833 1.430 -0.384 0.296 RESID 65 (S): -1.670 -0.428 0.626 0.857 -0.192 -0.484 RESID 66 (D): -1.900 -0.240 1.294 0.104 -0.181 -0.195 RESID 67 (S): 0.171 -0.254 ----- 0.266 -0.094 -0.461 RESID 68 (P): ----- -0.164 0.350 0.254 -0.936 ----- RESID 69 (S): 3.215 0.163 -0.868 -0.109 0.935 -0.009 RESID 70 (V): -1.963 -0.397 0.496 1.628 0.311 -0.093 RESID 71 (G): -1.070 ----- -0.405 0.407 ----- 0.012 RESID 72 (E): -1.240 0.194 0.298 0.464 0.221 0.290 RESID 73 (Y): 0.959 -0.347 1.444 1.699 0.922 0.782 RESID 74 (L): 0.320 0.011 0.141 1.282 0.272 0.533 RESID 75 (M): -0.397 0.162 -0.063 -0.453 -0.098 0.404 RESID 76 (F): 2.372 -0.237 -0.676 1.468 1.410 1.027 RESID 77 (T): -2.146 -0.520 -0.112 1.599 -0.606 0.533 RESID 78 (M): -2.928 0.073 1.206 -1.038 -0.344 -0.293 RESID 79 (V): 2.580 -0.159 -1.327 0.304 0.171 0.241 RESID 80 (L): -0.228 -0.332 0.628 0.111 0.103 0.513 RESID 81 (V): 0.290 -0.285 -1.004 0.792 0.200 0.098 RESID 82 (T): -0.204 -0.252 -0.751 1.474 0.024 -0.082 RESID 83 (F): -1.210 -0.240 0.507 0.104 -0.123 0.926 RESID 84 (S): 1.216 -0.091 -0.894 2.064 -0.392 0.463 RESID 85 (I): 0.598 -0.130 -0.054 1.633 1.638 -0.189 RESID 86 (V): -2.001 -0.149 -0.054 -0.142 0.768 0.241 RESID 87 (T): 3.899 -0.115 -0.588 0.917 ----- 0.741 RESID 88 (S): -1.876 -0.115 -1.528 0.890 0.074 0.034 RESID 89 (V): -3.094 -0.255 ----- 1.173 ----- 0.377 RESID 90 (C): -1.233 -0.023 -1.068 0.025 0.007 0.117 RESID 91 (V): -2.661 -0.198 -1.227 -1.578 -0.105 0.400 RESID 92 (L): -1.363 0.041 -0.596 -1.786 -0.906 0.165 RESID 93 (N): 2.776 -0.344 1.672 0.638 -2.357 -0.166 RESID 94 (V): 0.652 -0.418 0.976 1.195 -1.226 -0.503 RESID 95 (H): -5.296 -0.211 0.646 -0.709 -1.613 -0.219 RESID 96 (H): -0.015 -0.054 ----- -0.421 -2.310 0.111 RESID 97 (R): ----- 0.041 0.350 -0.436 2.022 ----- RESID 98 (S): -1.253 -0.049 ----- 0.444 -0.914 0.211 RESID 99 (P): ----- -0.059 0.132 -0.539 -0.195 ----- RESID 100 (E): 1.619 -0.344 1.012 0.720 -2.656 0.168 RESID 101 (T): 2.496 -0.447 0.621 0.866 -0.369 -0.482 RESID 102 (H): -0.538 -0.078 0.191 -0.438 -1.310 -0.126 RESID 103 (T): 2.185 -0.028 0.024 1.384 -0.907 0.347 RESID 104 (G): 3.741 ----- 0.117 0.744 ----- 0.134 RESID 105 (G): -0.261 ----- -0.041 1.435 ----- 0.172 RESID 106 (G): -0.337 ----- 0.028 0.577 ----- 0.090 RESID 107 (G): -1.056 ----- -0.575 0.935 ----- 0.718 RESID 108 (G): -0.415 ----- -0.329 1.124 ----- -0.012 RESID 109 (I): -1.126 0.117 -0.189 -1.107 -0.001 0.351 RESID 110 (D): 1.534 -0.089 -1.090 -1.041 -0.682 -0.257 RESID 111 (R): -0.781 -0.230 -1.386 -0.512 -0.167 0.044 RESID 112 (L): -0.601 -0.147 -0.288 -0.000 -0.042 0.045 RESID 113 (F): -2.390 -0.169 -0.208 0.711 -0.375 0.097 RESID 114 (L): -2.057 -0.116 -0.121 -0.439 -0.014 0.067 RESID 115 (W): -3.331 0.025 0.005 -0.782 -0.331 -0.322 RESID 116 (I): 2.432 -0.097 -0.301 1.359 0.833 0.736 RESID 117 (F): -1.937 -0.100 1.064 1.415 -0.193 0.908 RESID 118 (V): -1.750 0.292 -0.098 1.819 -0.015 0.579 RESID 119 (F): -2.116 -0.145 0.711 1.817 -0.079 0.178 RESID 120 (V): -0.360 -0.228 0.885 2.083 -0.194 1.078 RESID 121 (C): -0.489 -0.358 1.687 3.558 0.668 0.454 RESID 122 (V): -1.348 -0.245 -0.830 0.431 0.777 0.642 RESID 123 (F): -2.219 0.070 1.260 0.548 -0.045 0.911 RESID 124 (G): 2.049 ----- -1.587 0.783 ----- 1.076 RESID 125 (T): -2.324 -0.319 -0.411 0.837 ----- 0.222 RESID 126 (I): -0.417 -0.192 -0.379 2.132 1.501 -0.291 RESID 127 (G): -2.799 ----- -1.601 0.776 ----- 0.968 RESID 128 (M): -1.151 -0.288 -0.387 0.349 -0.941 0.307 RESID 129 (F): -5.897 -0.120 0.613 -0.769 0.160 -0.622 RESID 130 (L): -1.272 0.319 -0.502 0.464 0.334 0.234 RESID 131 (Q): -0.741 0.020 ----- 2.104 -0.534 0.465 RESID 132 (P): ----- 0.044 0.831 2.691 -0.460 ----- RESID 133 (L): -0.978 -0.037 0.883 -0.340 0.024 -0.455 RESID 134 (F): -1.671 -0.043 0.281 0.178 -0.088 0.330 RESID 135 (Q): -1.274 0.137 0.093 -0.980 0.614 -1.092 RESID 136 (E): 0.685 0.051 0.023 -0.852 1.259 -0.398 DATA CS_STAT_INFO N RMS: 2.109 ppm Count: 124 Average Difference: 0.692 +/- 2.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 133 Average Difference: 0.106 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 123 Average Difference: 0.162 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 132 Average Difference: -0.447 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.783 ppm Count: 116 Average Difference: 0.028 +/- 0.786 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 124 Average Difference: -0.155 +/- 0.444 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 126.178 -1.522 RESID 3 (A): HA 4.206 4.206 4.525 -0.319 RESID 3 (A): C 178.133 178.133 177.168 0.965 RESID 3 (A): CA 53.685 53.685 51.852 1.833 RESID 3 (A): CB 19.083 19.083 20.183 -1.100 RESID 3 (A): H 8.402 8.402 8.535 -0.133 RESID 4 (E): N 117.439 117.439 123.284 -5.845 RESID 4 (E): HA 4.129 4.129 4.411 -0.282 RESID 4 (E): C 176.534 176.534 176.260 0.274 RESID 4 (E): CA 57.424 57.424 56.825 0.599 RESID 4 (E): CB 29.884 29.884 29.852 0.031 RESID 4 (E): H 8.219 8.219 8.492 -0.273 RESID 5 (E): N 118.815 118.815 116.825 1.990 RESID 5 (E): HA 4.211 4.211 4.551 -0.340 RESID 5 (E): C 176.604 176.604 176.530 0.074 RESID 5 (E): CA 56.951 56.951 55.694 1.257 RESID 5 (E): CB 29.962 29.962 29.052 0.910 RESID 5 (E): H 7.992 7.992 8.159 -0.167 RESID 6 (E): N 121.446 121.446 123.110 -1.664 RESID 6 (E): HA 4.184 4.184 4.264 -0.080 RESID 6 (E): CA 57.421 57.421 60.927 -3.506 RESID 6 (E): CB 28.983 28.983 28.106 0.877 RESID 6 (E): H 8.148 8.148 8.644 -0.496 RESID 7 (P): HA 4.263 4.263 4.447 -0.184 RESID 7 (P): C 178.717 178.717 178.139 0.578 RESID 7 (P): CA 65.529 65.529 65.463 0.066 RESID 7 (P): CB 31.323 31.323 31.461 -0.138 RESID 8 (L): N 119.642 119.642 117.591 2.051 RESID 8 (L): HA 3.952 3.952 4.407 -0.455 RESID 8 (L): C 177.905 177.905 178.250 -0.345 RESID 8 (L): CA 57.931 57.931 56.447 1.484 RESID 8 (L): CB 41.773 41.773 41.310 0.463 RESID 8 (L): H 8.222 8.222 7.951 0.271 RESID 9 (F): N 118.625 118.625 121.117 -2.492 RESID 9 (F): HA 4.172 4.172 4.251 -0.079 RESID 9 (F): C 177.620 177.620 176.389 1.231 RESID 9 (F): CA 61.072 61.072 60.920 0.152 RESID 9 (F): CB 38.838 38.838 38.907 -0.069 RESID 9 (F): H 8.071 8.071 8.030 0.041 RESID 10 (Y): N 117.829 117.829 121.123 -3.294 RESID 10 (Y): HA 4.190 4.190 3.518 0.672 RESID 10 (Y): C 177.743 177.743 176.988 0.755 RESID 10 (Y): CA 61.209 61.209 61.301 -0.092 RESID 10 (Y): CB 38.715 38.715 38.069 0.646 RESID 10 (Y): H 8.204 8.204 7.602 0.602 RESID 11 (T): N 115.545 115.545 113.648 1.897 RESID 11 (T): HA 3.875 3.875 3.108 0.767 RESID 11 (T): C 175.937 175.937 176.260 -0.323 RESID 11 (T): CA 67.187 67.187 65.326 1.861 RESID 11 (T): CB 68.579 68.579 68.233 0.347 RESID 11 (T): H 7.934 7.934 7.405 0.529 RESID 12 (I): N 120.096 120.096 119.827 0.269 RESID 12 (I): HA 3.682 3.682 3.564 0.118 RESID 12 (I): C 175.863 175.863 177.567 -1.704 RESID 12 (I): CA 64.821 64.821 64.109 0.712 RESID 12 (I): CB 37.956 37.956 37.012 0.944 RESID 12 (I): H 8.172 8.172 7.223 0.949 RESID 13 (N): N 114.444 114.444 117.425 -2.981 RESID 13 (N): HA 4.393 4.393 4.468 -0.075 RESID 13 (N): C 174.880 174.880 176.528 -1.648 RESID 13 (N): CA 55.257 55.257 55.245 0.012 RESID 13 (N): CB 39.546 39.546 38.370 1.176 RESID 13 (N): H 7.731 7.731 7.428 0.303 RESID 14 (L): N 115.306 115.306 118.771 -3.465 RESID 14 (L): HA 4.346 4.346 4.195 0.151 RESID 14 (L): C 177.427 177.427 177.502 -0.075 RESID 14 (L): CA 56.370 56.370 56.221 0.149 RESID 14 (L): CB 41.766 41.766 42.226 -0.460 RESID 14 (L): H 7.381 7.381 7.140 0.241 RESID 15 (I): N 117.935 117.935 119.837 -1.902 RESID 15 (I): HA 3.598 3.598 3.733 -0.135 RESID 15 (I): CA 65.452 65.452 61.989 3.463 RESID 15 (I): CB 37.681 37.681 36.858 0.823 RESID 15 (I): H 8.135 8.135 7.314 0.821 RESID 17 (P): HA 4.046 4.046 4.306 -0.260 RESID 17 (P): C 177.518 177.518 178.562 -1.044 RESID 17 (P): CA 66.645 66.645 65.652 0.993 RESID 17 (P): CB 30.966 30.966 30.945 0.021 RESID 18 (C): N 113.411 113.411 118.235 -4.824 RESID 18 (C): HA 3.951 3.951 4.045 -0.094 RESID 18 (C): C 177.617 177.617 176.997 0.620 RESID 18 (C): CA 64.488 64.488 63.375 1.113 RESID 18 (C): CB 26.768 26.768 27.268 -0.500 RESID 18 (C): H 7.338 7.338 7.447 -0.109 RESID 19 (V): N 121.720 121.720 118.973 2.747 RESID 19 (V): HA 3.521 3.521 3.720 -0.199 RESID 19 (V): C 178.069 178.069 178.065 0.004 RESID 19 (V): CA 67.065 67.065 66.380 0.685 RESID 19 (V): CB 31.752 31.752 31.148 0.604 RESID 19 (V): H 8.587 8.587 8.034 0.553 RESID 20 (L): N 121.731 121.731 120.682 1.049 RESID 20 (L): HA 4.021 4.021 4.049 -0.028 RESID 20 (L): C 177.989 177.989 179.194 -1.205 RESID 20 (L): CA 58.649 58.649 57.927 0.722 RESID 20 (L): CB 41.934 41.934 41.080 0.854 RESID 20 (L): H 8.344 8.344 7.364 0.980 RESID 21 (I): N 117.403 117.403 119.703 -2.300 RESID 21 (I): HA 3.669 3.669 3.587 0.082 RESID 21 (I): C 176.947 176.947 177.992 -1.045 RESID 21 (I): CA 65.356 65.356 65.852 -0.496 RESID 21 (I): CB 37.918 37.918 37.727 0.191 RESID 21 (I): H 8.371 8.371 8.506 -0.135 RESID 22 (T): N 115.544 115.544 116.148 -0.604 RESID 22 (T): HA 3.681 3.681 4.098 -0.417 RESID 22 (T): C 176.073 176.073 176.547 -0.474 RESID 22 (T): CA 68.152 68.152 67.299 0.853 RESID 22 (T): CB 68.428 68.428 68.585 -0.157 RESID 22 (T): H 7.829 7.829 7.652 0.177 RESID 23 (S): N 116.192 116.192 117.736 -1.544 RESID 23 (S): HA 4.023 4.023 4.195 -0.172 RESID 23 (S): C 175.279 175.279 176.577 -1.298 RESID 23 (S): CA 63.884 63.884 61.731 2.153 RESID 23 (S): CB 62.971 62.971 62.956 0.015 RESID 23 (S): H 8.069 8.069 7.691 0.378 RESID 24 (L): N 120.855 120.855 121.979 -1.124 RESID 24 (L): HA 3.981 3.981 3.980 0.001 RESID 24 (L): C 177.542 177.542 179.037 -1.495 RESID 24 (L): CA 58.036 58.036 57.922 0.114 RESID 24 (L): CB 41.941 41.941 40.911 1.030 RESID 24 (L): H 7.858 7.858 7.544 0.314 RESID 25 (A): N 119.507 119.507 121.587 -2.080 RESID 25 (A): HA 3.940 3.940 3.840 0.100 RESID 25 (A): C 177.915 177.915 179.950 -2.035 RESID 25 (A): CA 55.612 55.612 55.052 0.560 RESID 25 (A): CB 18.251 18.251 18.485 -0.234 RESID 25 (A): H 8.141 8.141 7.530 0.611 RESID 26 (I): N 115.689 115.689 119.368 -3.679 RESID 26 (I): HA 3.798 3.798 3.920 -0.122 RESID 26 (I): C 177.729 177.729 178.093 -0.364 RESID 26 (I): CA 65.340 65.340 65.773 -0.433 RESID 26 (I): CB 37.830 37.830 38.072 -0.242 RESID 26 (I): H 8.012 8.012 7.946 0.066 RESID 27 (L): N 118.567 118.567 120.279 -1.712 RESID 27 (L): HA 4.006 4.006 4.086 -0.080 RESID 27 (L): C 178.364 178.364 179.246 -0.882 RESID 27 (L): CA 58.737 58.737 58.210 0.527 RESID 27 (L): CB 41.837 41.837 41.902 -0.065 RESID 27 (L): H 8.045 8.045 8.438 -0.393 RESID 28 (V): N 113.720 113.720 118.976 -5.256 RESID 28 (V): HA 3.575 3.575 3.587 -0.012 RESID 28 (V): C 177.809 177.809 177.845 -0.036 RESID 28 (V): CA 66.013 66.013 66.148 -0.135 RESID 28 (V): CB 32.050 32.050 31.700 0.350 RESID 28 (V): H 8.008 8.008 7.422 0.586 RESID 29 (F): N 115.458 115.458 117.844 -2.386 RESID 29 (F): HA 4.209 4.209 4.229 -0.020 RESID 29 (F): C 176.366 176.366 177.804 -1.438 RESID 29 (F): CA 60.858 60.858 61.667 -0.809 RESID 29 (F): CB 39.597 39.597 38.728 0.869 RESID 29 (F): H 7.915 7.915 7.522 0.393 RESID 30 (Y): N 115.649 115.649 116.326 -0.677 RESID 30 (Y): HA 4.241 4.241 4.512 -0.271 RESID 30 (Y): C 175.388 175.388 175.859 -0.471 RESID 30 (Y): CA 59.386 59.386 61.290 -1.904 RESID 30 (Y): CB 39.640 39.640 39.474 0.166 RESID 30 (Y): H 8.002 8.002 7.964 0.038 RESID 31 (L): N 121.144 121.144 119.399 1.745 RESID 31 (L): HA 4.448 4.448 4.822 -0.374 RESID 31 (L): CA 54.149 54.149 52.603 1.546 RESID 31 (L): CB 42.336 42.336 43.562 -1.226 RESID 31 (L): H 7.514 7.514 7.673 -0.159 RESID 32 (P): C 176.530 176.530 176.428 0.102 RESID 33 (S): N 115.448 115.448 113.802 1.646 RESID 33 (S): HA 4.317 4.317 4.719 -0.402 RESID 33 (S): C 174.174 174.174 174.307 -0.133 RESID 33 (S): CA 59.954 59.954 56.861 3.093 RESID 33 (S): H 8.370 8.370 7.949 0.421 RESID 34 (D): N 119.694 119.694 121.040 -1.346 RESID 34 (D): HA 4.585 4.585 4.821 -0.236 RESID 34 (D): C 175.971 175.971 176.714 -0.743 RESID 34 (D): CA 54.442 54.442 55.301 -0.859 RESID 34 (D): CB 41.240 41.240 40.923 0.317 RESID 34 (D): H 8.209 8.209 8.780 -0.571 RESID 35 (C): N 114.872 114.872 119.421 -4.549 RESID 35 (C): HA 4.203 4.203 4.495 -0.292 RESID 35 (C): C 175.147 175.147 175.787 -0.640 RESID 35 (C): CA 61.121 61.121 59.166 1.955 RESID 35 (C): CB 27.886 27.886 28.131 -0.245 RESID 35 (C): H 7.750 7.750 7.790 -0.040 RESID 36 (G): N 110.059 110.059 109.833 0.226 RESID 36 (G): C 174.391 174.391 174.599 -0.208 RESID 36 (G): CA 46.287 46.287 44.885 1.402 RESID 36 (G): H 8.357 8.357 7.734 0.623 RESID 37 (E): N 121.785 121.785 119.488 2.297 RESID 37 (E): HA 4.066 4.066 4.015 0.051 RESID 37 (E): C 176.536 176.536 177.880 -1.344 RESID 37 (E): CA 58.526 58.526 58.923 -0.397 RESID 37 (E): CB 29.730 29.730 29.795 -0.065 RESID 37 (E): H 8.359 8.359 8.538 -0.179 RESID 38 (K): N 123.927 123.927 118.325 5.602 RESID 38 (K): HA 4.123 4.123 3.861 0.262 RESID 38 (K): C 177.544 177.544 178.368 -0.824 RESID 38 (K): CA 58.569 58.569 59.603 -1.034 RESID 38 (K): CB 31.677 31.677 31.730 -0.053 RESID 38 (K): H 8.226 8.226 8.264 -0.038 RESID 39 (M): N 117.932 117.932 118.340 -0.408 RESID 39 (M): HA 4.135 4.135 4.394 -0.259 RESID 39 (M): C 178.602 178.602 177.993 0.609 RESID 39 (M): CA 58.851 58.851 57.361 1.490 RESID 39 (M): CB 32.220 32.220 32.243 -0.023 RESID 39 (M): H 8.262 8.262 7.649 0.613 RESID 40 (T): N 117.201 117.201 116.226 0.975 RESID 40 (T): HA 3.673 3.673 3.980 -0.307 RESID 40 (T): C 175.927 175.927 177.062 -1.135 RESID 40 (T): CA 67.352 67.352 66.131 1.221 RESID 40 (T): H 8.341 8.341 7.635 0.706 RESID 41 (L): N 120.040 120.040 122.562 -2.522 RESID 41 (L): HA 4.052 4.052 4.231 -0.179 RESID 41 (L): C 177.809 177.809 178.303 -0.494 RESID 41 (L): CA 58.387 58.387 57.758 0.629 RESID 41 (L): H 8.181 8.181 8.227 -0.046 RESID 42 (C): N 117.556 117.556 118.768 -1.212 RESID 42 (C): HA 3.952 3.952 4.022 -0.070 RESID 42 (C): C 176.460 176.460 177.332 -0.872 RESID 42 (C): CA 64.496 64.496 63.059 1.437 RESID 42 (C): CB 26.833 26.833 27.100 -0.267 RESID 42 (C): H 7.949 7.949 7.586 0.363 RESID 43 (I): N 117.336 117.336 119.692 -2.356 RESID 43 (I): HA 3.629 3.629 3.707 -0.078 RESID 43 (I): C 177.256 177.256 177.644 -0.388 RESID 43 (I): CA 65.075 65.075 64.987 0.088 RESID 43 (I): CB 37.944 37.944 37.940 0.004 RESID 43 (I): H 8.347 8.347 7.791 0.556 RESID 44 (S): N 116.243 116.243 116.496 -0.253 RESID 44 (S): HA 4.083 4.083 4.252 -0.169 RESID 44 (S): C 176.305 176.305 176.819 -0.514 RESID 44 (S): CA 63.348 63.348 61.990 1.358 RESID 44 (S): CB 62.954 62.954 63.445 -0.491 RESID 44 (S): H 8.064 8.064 7.497 0.567 RESID 45 (V): N 120.333 120.333 122.591 -2.258 RESID 45 (V): HA 3.516 3.516 3.840 -0.324 RESID 45 (V): C 177.247 177.247 177.366 -0.119 RESID 45 (V): CA 66.938 66.938 65.118 1.820 RESID 45 (V): CB 31.760 31.760 31.410 0.350 RESID 45 (V): H 8.036 8.036 8.362 -0.326 RESID 46 (L): N 119.430 119.430 120.488 -1.058 RESID 46 (L): HA 3.948 3.948 4.105 -0.157 RESID 46 (L): C 180.032 180.032 178.252 1.780 RESID 46 (L): CA 58.526 58.526 58.061 0.465 RESID 46 (L): CB 41.985 41.985 41.853 0.132 RESID 46 (L): H 7.959 7.959 7.403 0.556 RESID 47 (L): N 121.110 121.110 119.700 1.410 RESID 47 (L): HA 3.998 3.998 3.999 -0.001 RESID 47 (L): C 177.985 177.985 179.046 -1.061 RESID 47 (L): CA 58.439 58.439 58.039 0.400 RESID 47 (L): CB 42.046 42.046 41.831 0.215 RESID 47 (L): H 8.695 8.695 7.561 1.134 RESID 48 (A): N 121.251 121.251 121.895 -0.644 RESID 48 (A): HA 3.845 3.845 3.957 -0.112 RESID 48 (A): C 178.834 178.834 179.497 -0.663 RESID 48 (A): CA 55.709 55.709 55.215 0.494 RESID 48 (A): CB 18.133 18.133 18.220 -0.087 RESID 48 (A): H 8.272 8.272 7.800 0.472 RESID 49 (L): N 116.290 116.290 118.992 -2.702 RESID 49 (L): HA 3.997 3.997 4.215 -0.218 RESID 49 (L): C 178.068 178.068 178.870 -0.802 RESID 49 (L): CA 58.308 58.308 58.280 0.028 RESID 49 (L): CB 41.946 41.946 42.024 -0.078 RESID 49 (L): H 8.526 8.526 7.687 0.839 RESID 50 (T): N 115.495 115.495 114.882 0.613 RESID 50 (T): HA 3.692 3.692 3.972 -0.280 RESID 50 (T): C 176.061 176.061 176.862 -0.801 RESID 50 (T): CA 68.786 68.786 66.374 2.412 RESID 50 (T): H 7.996 7.996 7.738 0.258 RESID 51 (V): N 119.977 119.977 122.296 -2.319 RESID 51 (V): HA 3.496 3.496 3.641 -0.145 RESID 51 (V): C 177.063 177.063 177.891 -0.828 RESID 51 (V): CA 67.363 67.363 65.858 1.505 RESID 51 (V): CB 31.618 31.618 30.882 0.736 RESID 51 (V): H 8.145 8.145 7.755 0.390 RESID 52 (F): N 118.836 118.836 119.054 -0.218 RESID 52 (F): HA 4.102 4.102 4.235 -0.133 RESID 52 (F): C 176.721 176.721 177.910 -1.189 RESID 52 (F): CA 61.639 61.639 62.500 -0.861 RESID 52 (F): CB 39.329 39.329 38.436 0.893 RESID 52 (F): H 8.354 8.354 7.905 0.449 RESID 53 (L): N 117.271 117.271 120.446 -3.175 RESID 53 (L): HA 3.872 3.872 3.987 -0.115 RESID 53 (L): C 179.184 179.184 178.988 0.196 RESID 53 (L): CA 57.857 57.857 58.256 -0.399 RESID 53 (L): CB 41.995 41.995 41.292 0.702 RESID 53 (L): H 8.438 8.438 7.898 0.540 RESID 54 (L): N 119.310 119.310 118.838 0.472 RESID 54 (L): HA 4.007 4.007 4.031 -0.024 RESID 54 (L): C 179.224 179.224 179.284 -0.060 RESID 54 (L): CA 58.088 58.088 58.164 -0.076 RESID 54 (L): CB 42.029 42.029 41.796 0.233 RESID 54 (L): H 8.147 8.147 7.628 0.519 RESID 55 (L): N 118.400 118.400 120.802 -2.402 RESID 55 (L): HA 4.100 4.100 3.895 0.205 RESID 55 (L): C 178.974 178.974 179.098 -0.124 RESID 55 (L): CA 57.861 57.861 58.642 -0.781 RESID 55 (L): CB 41.972 41.972 42.030 -0.058 RESID 55 (L): H 8.096 8.096 7.500 0.596 RESID 56 (I): N 115.919 115.919 117.864 -1.945 RESID 56 (I): HA 3.856 3.856 3.670 0.186 RESID 56 (I): C 176.763 176.763 177.509 -0.746 RESID 56 (I): CA 63.511 63.511 64.661 -1.150 RESID 56 (I): CB 37.689 37.689 37.969 -0.280 RESID 56 (I): H 8.028 8.028 8.019 0.009 RESID 57 (S): N 114.862 114.862 114.666 0.196 RESID 57 (S): HA 4.178 4.178 4.204 -0.026 RESID 57 (S): C 175.258 175.258 176.076 -0.818 RESID 57 (S): CA 60.946 60.946 61.136 -0.190 RESID 57 (S): CB 63.558 63.558 63.400 0.158 RESID 57 (S): H 7.689 7.689 8.012 -0.323 RESID 58 (K): N 118.080 118.080 120.429 -2.349 RESID 58 (K): HA 4.287 4.287 4.227 0.060 RESID 58 (K): C 176.668 176.668 176.535 0.133 RESID 58 (K): CA 56.107 56.107 57.033 -0.926 RESID 58 (K): CB 32.064 32.064 33.234 -1.171 RESID 58 (K): H 7.595 7.595 7.549 0.046 RESID 59 (I): N 116.926 116.926 119.252 -2.326 RESID 59 (I): HA 4.034 4.034 3.881 0.153 RESID 59 (I): C 175.226 175.226 174.926 0.300 RESID 59 (I): CA 62.384 62.384 62.238 0.146 RESID 59 (I): CB 38.073 38.073 37.298 0.775 RESID 59 (I): H 7.706 7.706 7.634 0.072 RESID 60 (V): N 119.235 119.235 127.046 -7.811 RESID 60 (V): HA 4.326 4.326 4.461 -0.135 RESID 60 (V): CA 59.747 59.747 59.511 0.236 RESID 60 (V): CB 32.266 32.266 31.309 0.957 RESID 60 (V): H 7.586 7.586 8.317 -0.731 RESID 61 (P): HA 4.644 4.644 4.795 -0.151 RESID 61 (P): CA 61.521 61.521 61.467 0.054 RESID 61 (P): CB 31.136 31.136 31.455 -0.319 RESID 62 (P): HA 4.491 4.491 4.466 0.025 RESID 62 (P): C 176.912 176.912 176.746 0.166 RESID 62 (P): CA 63.243 63.243 64.727 -1.484 RESID 62 (P): CB 31.878 31.878 32.113 -0.235 RESID 63 (T): N 111.607 111.607 110.578 1.029 RESID 63 (T): HA 4.447 4.447 4.326 0.121 RESID 63 (T): C 174.725 174.725 173.025 1.700 RESID 63 (T): CA 61.245 61.245 62.113 -0.868 RESID 63 (T): CB 69.807 69.807 68.409 1.398 RESID 63 (T): H 7.915 7.915 7.682 0.233 RESID 64 (S): N 116.516 116.516 116.076 0.440 RESID 64 (S): HA 4.411 4.411 4.242 0.169 RESID 64 (S): C 174.580 174.580 173.695 0.885 RESID 64 (S): CA 58.608 58.608 59.446 -0.838 RESID 64 (S): CB 63.742 63.742 63.131 0.611 RESID 64 (S): H 8.127 8.127 8.226 -0.099 RESID 65 (S): N 116.921 116.921 119.738 -2.817 RESID 65 (S): HA 4.453 4.453 4.496 -0.043 RESID 65 (S): C 174.100 174.100 172.943 1.157 RESID 65 (S): CA 58.584 58.584 58.815 -0.231 RESID 65 (S): CB 63.668 63.668 63.825 -0.157 RESID 65 (S): H 8.169 8.169 8.358 -0.189 RESID 66 (D): N 120.478 120.478 119.657 0.821 RESID 66 (D): HA 4.624 4.624 4.897 -0.273 RESID 66 (D): C 175.730 175.730 173.784 1.946 RESID 66 (D): CA 54.245 54.245 54.062 0.183 RESID 66 (D): CB 41.195 41.195 43.780 -2.585 RESID 66 (D): H 8.154 8.154 8.021 0.133 RESID 67 (S): N 115.159 115.159 114.986 0.173 RESID 67 (S): HA 4.528 4.528 4.828 -0.300 RESID 67 (S): CA 56.493 56.493 56.835 -0.342 RESID 67 (S): CB 63.604 63.604 64.576 -0.972 RESID 67 (S): H 7.930 7.930 8.260 -0.330 RESID 68 (P): HA 4.395 4.395 4.561 -0.166 RESID 68 (P): C 176.652 176.652 176.604 0.048 RESID 68 (P): CA 63.593 63.593 62.446 1.147 RESID 68 (P): CB 31.352 31.352 32.307 -0.955 RESID 69 (S): N 115.859 115.859 116.118 -0.259 RESID 69 (S): HA 4.436 4.436 4.530 -0.094 RESID 69 (S): C 174.611 174.611 175.199 -0.588 RESID 69 (S): CA 58.264 58.264 57.721 0.543 RESID 69 (S): CB 63.919 63.919 62.753 1.166 RESID 69 (S): H 8.256 8.256 8.479 -0.223 RESID 70 (V): N 117.241 117.241 127.618 -10.377 RESID 70 (V): HA 3.802 3.802 4.033 -0.231 RESID 70 (V): C 177.772 177.772 177.139 0.633 RESID 70 (V): CA 66.644 66.644 64.090 2.554 RESID 70 (V): CB 31.896 31.896 31.832 0.064 RESID 70 (V): H 8.211 8.211 8.785 -0.574 RESID 71 (G): N 106.999 106.999 107.020 -0.021 RESID 71 (G): C 175.551 175.551 176.121 -0.570 RESID 71 (G): CA 47.245 47.245 46.837 0.408 RESID 71 (G): H 8.566 8.566 8.565 0.001 RESID 72 (E): N 121.376 121.376 122.972 -1.596 RESID 72 (E): HA 3.889 3.889 3.741 0.148 RESID 72 (E): C 178.495 178.495 178.344 0.151 RESID 72 (E): CA 60.118 60.118 59.398 0.721 RESID 72 (E): CB 29.590 29.590 29.506 0.084 RESID 72 (E): H 7.919 7.919 7.566 0.353 RESID 73 (Y): N 117.643 117.643 118.030 -0.387 RESID 73 (Y): HA 4.062 4.062 4.370 -0.308 RESID 73 (Y): C 179.921 179.921 178.446 1.475 RESID 73 (Y): CA 62.130 62.130 60.538 1.592 RESID 73 (Y): CB 38.917 38.917 37.793 1.124 RESID 73 (Y): H 8.095 8.095 7.331 0.764 RESID 74 (L): N 121.712 121.712 120.738 0.974 RESID 74 (L): HA 4.063 4.063 3.956 0.107 RESID 74 (L): C 178.385 178.385 178.505 -0.120 RESID 74 (L): CA 58.474 58.474 57.645 0.829 RESID 74 (L): CB 41.938 41.938 41.470 0.468 RESID 74 (L): H 8.615 8.615 8.674 -0.059 RESID 75 (M): N 119.087 119.087 119.056 0.031 RESID 75 (M): HA 4.056 4.056 3.864 0.192 RESID 75 (M): C 177.851 177.851 178.191 -0.340 RESID 75 (M): CA 59.166 59.166 59.211 -0.045 RESID 75 (M): CB 32.093 32.093 32.055 0.038 RESID 75 (M): H 8.362 8.362 7.646 0.716 RESID 76 (F): N 117.788 117.788 116.036 1.752 RESID 76 (F): HA 4.105 4.105 4.378 -0.273 RESID 76 (F): C 177.305 177.305 177.700 -0.395 RESID 76 (F): CA 61.376 61.376 60.241 1.135 RESID 76 (F): CB 38.961 38.961 37.816 1.145 RESID 76 (F): H 8.471 8.471 7.384 1.087 RESID 77 (T): N 115.298 115.298 117.534 -2.236 RESID 77 (T): HA 3.673 3.673 3.998 -0.325 RESID 77 (T): C 176.057 176.057 176.452 -0.395 RESID 77 (T): CA 68.423 68.423 67.254 1.169 RESID 77 (T): CB 68.204 68.204 68.658 -0.454 RESID 77 (T): H 8.179 8.179 8.603 -0.424 RESID 78 (M): N 119.204 119.204 120.429 -1.225 RESID 78 (M): HA 4.092 4.092 4.189 -0.097 RESID 78 (M): C 179.421 179.421 178.447 0.974 RESID 78 (M): CA 58.810 58.810 58.516 0.294 RESID 78 (M): CB 32.176 32.176 31.910 0.265 RESID 78 (M): H 8.310 8.310 8.506 -0.196 RESID 79 (V): N 122.115 122.115 119.778 2.337 RESID 79 (V): HA 3.492 3.492 3.737 -0.245 RESID 79 (V): C 176.866 176.866 178.455 -1.589 RESID 79 (V): CA 67.374 67.374 67.164 0.210 RESID 79 (V): CB 31.615 31.615 31.396 0.219 RESID 79 (V): H 8.239 8.239 7.590 0.649 RESID 80 (L): N 120.240 120.240 120.460 -0.220 RESID 80 (L): HA 3.939 3.939 4.121 -0.182 RESID 80 (L): C 180.078 180.078 179.268 0.810 RESID 80 (L): CA 58.597 58.597 58.295 0.302 RESID 80 (L): CB 41.941 41.941 42.237 -0.296 RESID 80 (L): H 8.058 8.058 7.722 0.336 RESID 81 (V): N 120.008 120.008 119.509 0.499 RESID 81 (V): HA 3.458 3.458 3.666 -0.208 RESID 81 (V): C 177.670 177.670 178.277 -0.607 RESID 81 (V): CA 67.337 67.337 67.172 0.165 RESID 81 (V): CB 31.615 31.615 31.807 -0.192 RESID 81 (V): H 8.800 8.800 8.600 0.200 RESID 82 (T): N 116.872 116.872 117.247 -0.375 RESID 82 (T): HA 3.676 3.676 3.980 -0.304 RESID 82 (T): C 176.268 176.268 176.240 0.028 RESID 82 (T): CA 68.590 68.590 67.648 0.942 RESID 82 (T): CB 68.468 68.468 68.880 -0.412 RESID 82 (T): H 8.109 8.109 8.437 -0.328 RESID 83 (F): N 119.777 119.777 120.173 -0.396 RESID 83 (F): HA 4.081 4.081 4.215 -0.134 RESID 83 (F): C 178.015 178.015 177.482 0.533 RESID 83 (F): CA 61.612 61.612 62.194 -0.582 RESID 83 (F): CB 38.686 38.686 38.858 -0.171 RESID 83 (F): H 8.754 8.754 7.964 0.790 RESID 84 (S): N 117.769 117.769 116.052 1.717 RESID 84 (S): HA 4.091 4.091 4.176 -0.085 RESID 84 (S): C 175.899 175.899 176.470 -0.571 RESID 84 (S): CA 63.269 63.269 62.236 1.033 RESID 84 (S): CB 62.962 62.962 63.298 -0.336 RESID 84 (S): H 8.335 8.335 7.881 0.454 RESID 85 (I): N 122.986 122.986 122.287 0.699 RESID 85 (I): HA 3.649 3.649 3.864 -0.215 RESID 85 (I): C 177.778 177.778 178.099 -0.321 RESID 85 (I): CA 65.504 65.504 62.869 2.635 RESID 85 (I): CB 38.115 38.115 36.313 1.802 RESID 85 (I): H 8.187 8.187 8.256 -0.069 RESID 86 (V): N 117.289 117.289 120.619 -3.330 RESID 86 (V): HA 3.509 3.509 3.533 -0.024 RESID 86 (V): C 177.816 177.816 178.110 -0.294 RESID 86 (V): CA 67.047 67.047 67.242 -0.195 RESID 86 (V): CB 31.597 31.597 31.189 0.408 RESID 86 (V): H 8.367 8.367 8.175 0.192 RESID 87 (T): N 116.788 116.788 116.253 0.535 RESID 87 (T): HA 3.758 3.758 3.762 -0.004 RESID 87 (T): C 176.095 176.095 176.803 -0.708 RESID 87 (T): CA 67.248 67.248 66.693 0.555 RESID 87 (T): H 8.007 8.007 7.504 0.503 RESID 88 (S): N 116.157 116.157 117.847 -1.690 RESID 88 (S): HA 4.018 4.018 4.090 -0.072 RESID 88 (S): C 174.932 174.932 176.410 -1.478 RESID 88 (S): CA 62.717 62.717 62.788 -0.071 RESID 88 (S): CB 62.954 62.954 62.934 0.020 RESID 88 (S): H 7.662 7.662 8.077 -0.415 RESID 89 (V): N 117.956 117.956 121.009 -3.053 RESID 89 (V): HA 3.516 3.516 3.765 -0.249 RESID 89 (V): CA 67.266 67.266 66.256 1.010 RESID 89 (V): H 8.274 8.274 8.209 0.065 RESID 90 (C): N 116.319 116.319 118.329 -2.010 RESID 90 (C): HA 4.229 4.229 4.174 0.055 RESID 90 (C): C 175.174 175.174 177.091 -1.917 RESID 90 (C): CA 62.618 62.618 63.096 -0.478 RESID 90 (C): CB 26.791 26.791 27.101 -0.310 RESID 90 (C): H 7.654 7.654 7.496 0.158 RESID 91 (V): N 115.534 115.534 119.409 -3.875 RESID 91 (V): HA 3.626 3.626 3.815 -0.189 RESID 91 (V): C 176.038 176.038 177.717 -1.679 RESID 91 (V): CA 63.608 63.608 66.013 -2.405 RESID 91 (V): CB 31.922 31.922 31.663 0.259 RESID 91 (V): H 7.760 7.760 7.975 -0.215 RESID 92 (L): N 119.713 119.713 119.179 0.534 RESID 92 (L): HA 4.240 4.240 4.092 0.148 RESID 92 (L): C 176.769 176.769 178.235 -1.466 RESID 92 (L): CA 55.590 55.590 56.955 -1.365 RESID 92 (L): CB 41.932 41.932 41.974 -0.042 RESID 92 (L): H 7.732 7.732 7.944 -0.212 RESID 93 (N): N 117.817 117.817 117.068 0.749 RESID 93 (N): HA 4.676 4.676 4.552 0.124 RESID 93 (N): C 174.955 174.955 175.300 -0.345 RESID 93 (N): CA 53.255 53.255 55.298 -2.043 RESID 93 (N): CB 39.508 39.508 39.203 0.305 RESID 93 (N): H 7.916 7.916 7.869 0.047 RESID 94 (V): N 118.650 118.650 113.436 5.214 RESID 94 (V): HA 4.024 4.024 4.124 -0.100 RESID 94 (V): C 175.740 175.740 173.493 2.247 RESID 94 (V): CA 62.532 62.532 62.039 0.493 RESID 94 (V): CB 32.632 32.632 33.399 -0.767 RESID 94 (V): H 7.730 7.730 7.511 0.219 RESID 95 (H): N 121.293 121.293 123.278 -1.985 RESID 95 (H): HA 4.619 4.619 5.008 -0.389 RESID 95 (H): C 174.146 174.146 173.594 0.552 RESID 95 (H): CA 55.582 55.582 56.493 -0.911 RESID 95 (H): CB 29.755 29.755 29.965 -0.210 RESID 95 (H): H 8.341 8.341 8.671 -0.330 RESID 96 (H): N 122.728 122.728 120.744 1.984 RESID 96 (H): HA 4.635 4.635 4.552 0.083 RESID 96 (H): CA 55.582 55.582 56.728 -1.146 RESID 96 (H): CB 29.773 29.773 31.993 -2.220 RESID 96 (H): H 8.333 8.333 8.746 -0.413 RESID 97 (R): HA 4.295 4.295 4.503 -0.208 RESID 97 (R): C 175.776 175.776 174.689 1.087 RESID 97 (R): CA 56.230 56.230 55.651 0.579 RESID 97 (R): CB 31.030 31.030 31.603 -0.573 RESID 98 (S): N 118.439 118.439 119.743 -1.304 RESID 98 (S): HA 4.736 4.736 4.941 -0.205 RESID 98 (S): CA 56.614 56.614 56.727 -0.113 RESID 98 (S): CB 63.622 63.622 64.562 -0.940 RESID 98 (S): H 8.250 8.250 8.417 -0.167 RESID 99 (P): HA 4.394 4.394 4.446 -0.052 RESID 99 (P): C 176.879 176.879 176.654 0.225 RESID 99 (P): CA 63.697 63.697 64.359 -0.662 RESID 99 (P): CB 32.046 32.046 32.093 -0.047 RESID 100 (E): N 120.297 120.297 119.075 1.222 RESID 100 (E): HA 4.299 4.299 4.432 -0.133 RESID 100 (E): C 176.576 176.576 175.358 1.218 RESID 100 (E): CA 56.467 56.467 56.075 0.391 RESID 100 (E): CB 29.944 29.944 30.979 -1.034 RESID 100 (E): H 8.391 8.391 8.017 0.374 RESID 101 (T): N 114.144 114.144 116.172 -2.028 RESID 101 (T): HA 4.280 4.280 4.177 0.103 RESID 101 (T): C 174.515 174.515 173.292 1.223 RESID 101 (T): CA 61.975 61.975 61.600 0.375 RESID 101 (T): CB 69.817 69.817 69.106 0.711 RESID 101 (T): H 7.946 7.946 8.041 -0.095 RESID 102 (H): N 120.429 120.429 124.900 -4.471 RESID 102 (H): HA 4.750 4.750 4.905 -0.155 RESID 102 (H): C 174.764 174.764 174.364 0.400 RESID 102 (H): CA 55.685 55.685 55.246 0.439 RESID 102 (H): CB 29.245 29.245 30.155 -0.910 RESID 102 (H): H 8.459 8.459 8.450 0.009 RESID 103 (T): N 114.319 114.319 114.570 -0.251 RESID 103 (T): HA 4.345 4.345 4.580 -0.235 RESID 103 (T): C 175.087 175.087 173.800 1.287 RESID 103 (T): CA 61.976 61.976 61.645 0.331 RESID 103 (T): CB 69.831 69.831 70.660 -0.829 RESID 103 (T): H 8.068 8.068 7.626 0.442 RESID 104 (G): N 111.143 111.143 107.750 3.393 RESID 104 (G): C 174.757 174.757 174.060 0.697 RESID 104 (G): CA 45.602 45.602 45.245 0.357 RESID 104 (G): H 8.389 8.389 8.706 -0.317 RESID 105 (G): N 108.642 108.642 107.830 0.812 RESID 105 (G): C 174.892 174.892 175.134 -0.242 RESID 105 (G): CA 45.602 45.602 46.015 -0.413 RESID 105 (G): H 8.272 8.272 8.931 -0.659 RESID 106 (G): N 108.820 108.820 108.855 -0.035 RESID 106 (G): C 174.886 174.886 173.590 1.296 RESID 106 (G): CA 45.602 45.602 44.606 0.996 RESID 106 (G): H 8.359 8.359 8.094 0.265 RESID 107 (G): N 108.550 108.550 108.630 -0.080 RESID 107 (G): C 174.886 174.886 175.183 -0.297 RESID 107 (G): CA 45.602 45.602 44.783 0.819 RESID 107 (G): H 8.338 8.338 8.391 -0.053 RESID 108 (G): N 108.519 108.519 113.983 -5.464 RESID 108 (G): C 175.411 175.411 175.571 -0.160 RESID 108 (G): CA 45.807 45.807 45.533 0.274 RESID 108 (G): H 8.336 8.336 8.080 0.256 RESID 109 (I): N 120.914 120.914 121.610 -0.696 RESID 109 (I): HA 3.976 3.976 3.806 0.170 RESID 109 (I): C 176.019 176.019 176.102 -0.083 RESID 109 (I): CA 62.927 62.927 63.826 -0.899 RESID 109 (I): CB 38.073 38.073 37.613 0.460 RESID 109 (I): H 8.233 8.233 8.298 -0.065 RESID 110 (D): N 121.149 121.149 119.548 1.601 RESID 110 (D): HA 4.252 4.252 4.437 -0.185 RESID 110 (D): C 177.648 177.648 178.779 -1.131 RESID 110 (D): CA 56.801 56.801 57.588 -0.787 RESID 110 (D): CB 40.181 40.181 40.165 0.016 RESID 110 (D): H 8.369 8.369 8.416 -0.047 RESID 111 (R): N 119.198 119.198 120.513 -1.315 RESID 111 (R): HA 3.989 3.989 3.929 0.060 RESID 111 (R): C 177.502 177.502 178.822 -1.320 RESID 111 (R): CA 58.720 58.720 58.956 -0.236 RESID 111 (R): CB 30.103 30.103 30.262 -0.159 RESID 111 (R): H 7.835 7.835 7.500 0.335 RESID 112 (L): N 118.935 118.935 120.635 -1.700 RESID 112 (L): HA 4.003 4.003 4.020 -0.017 RESID 112 (L): C 178.356 178.356 178.155 0.201 RESID 112 (L): CA 58.235 58.235 58.604 -0.369 RESID 112 (L): CB 41.743 41.743 41.964 -0.221 RESID 112 (L): H 7.783 7.783 8.407 -0.624 RESID 113 (F): N 116.117 116.117 118.908 -2.791 RESID 113 (F): HA 4.084 4.084 4.198 -0.114 RESID 113 (F): C 177.092 177.092 177.005 0.087 RESID 113 (F): CA 62.392 62.392 60.583 1.809 RESID 113 (F): CB 38.891 38.891 38.719 0.172 RESID 113 (F): H 8.072 8.072 7.683 0.389 RESID 114 (L): N 118.710 118.710 120.208 -1.498 RESID 114 (L): HA 4.001 4.001 3.407 0.594 RESID 114 (L): C 178.210 178.210 178.279 -0.069 RESID 114 (L): CA 58.509 58.509 59.191 -0.683 RESID 114 (L): CB 41.784 41.784 41.489 0.295 RESID 114 (L): H 7.881 7.881 7.930 -0.049 RESID 115 (W): N 117.801 117.801 120.495 -2.694 RESID 115 (W): HA 4.282 4.282 4.436 -0.154 RESID 115 (W): C 178.536 178.536 178.628 -0.092 RESID 115 (W): CA 60.744 60.744 61.861 -1.117 RESID 115 (W): CB 29.125 29.125 29.995 -0.870 RESID 115 (W): H 7.925 7.925 8.006 -0.081 RESID 116 (I): N 118.212 118.212 120.010 -1.798 RESID 116 (I): HA 3.694 3.694 3.658 0.036 RESID 116 (I): C 177.423 177.423 177.508 -0.085 RESID 116 (I): CA 65.987 65.987 65.053 0.934 RESID 116 (I): CB 38.151 38.151 38.067 0.084 RESID 116 (I): H 8.355 8.355 8.714 -0.359 RESID 117 (F): N 119.509 119.509 120.272 -0.763 RESID 117 (F): HA 4.094 4.094 4.223 -0.129 RESID 117 (F): C 177.389 177.389 176.611 0.778 RESID 117 (F): CA 61.945 61.945 61.044 0.902 RESID 117 (F): CB 38.939 38.939 38.899 0.040 RESID 117 (F): H 8.419 8.419 7.454 0.965 RESID 118 (V): N 118.927 118.927 119.032 -0.105 RESID 118 (V): HA 3.510 3.510 3.369 0.141 RESID 118 (V): C 177.452 177.452 177.787 -0.335 RESID 118 (V): CA 67.440 67.440 66.673 0.767 RESID 118 (V): CB 31.462 31.462 31.140 0.322 RESID 118 (V): H 8.509 8.509 7.562 0.947 RESID 119 (F): N 118.638 118.638 120.083 -1.445 RESID 119 (F): HA 4.040 4.040 3.897 0.143 RESID 119 (F): C 177.403 177.403 177.280 0.123 RESID 119 (F): CA 62.603 62.603 61.757 0.846 RESID 119 (F): CB 39.145 39.145 38.897 0.248 RESID 119 (F): H 8.477 8.477 8.023 0.454 RESID 120 (V): N 118.660 118.660 118.561 0.099 RESID 120 (V): HA 3.467 3.467 3.503 -0.036 RESID 120 (V): C 177.851 177.851 177.434 0.417 RESID 120 (V): CA 67.436 67.436 65.638 1.798 RESID 120 (V): CB 31.659 31.659 31.551 0.108 RESID 120 (V): H 8.705 8.705 7.418 1.287 RESID 121 (C): N 117.055 117.055 118.712 -1.657 RESID 121 (C): HA 3.902 3.902 3.857 0.045 RESID 121 (C): C 177.629 177.629 175.913 1.716 RESID 121 (C): CA 64.339 64.339 64.508 -0.169 RESID 121 (C): CB 26.789 26.789 27.386 -0.597 RESID 121 (C): H 7.981 7.981 8.158 -0.177 RESID 122 (V): N 120.422 120.422 121.244 -0.822 RESID 122 (V): HA 3.479 3.479 3.671 -0.192 RESID 122 (V): C 176.923 176.923 177.637 -0.714 RESID 122 (V): CA 67.261 67.261 65.424 1.837 RESID 122 (V): CB 32.126 32.126 31.629 0.497 RESID 122 (V): H 8.487 8.487 7.933 0.554 RESID 123 (F): N 117.927 117.927 120.384 -2.457 RESID 123 (F): HA 4.034 4.034 4.128 -0.094 RESID 123 (F): C 178.151 178.151 177.041 1.110 RESID 123 (F): CA 62.094 62.094 60.901 1.193 RESID 123 (F): CB 38.637 38.637 38.682 -0.045 RESID 123 (F): H 8.630 8.630 7.923 0.707 RESID 124 (G): N 106.539 106.539 105.703 0.836 RESID 124 (G): C 174.290 174.290 175.424 -1.134 RESID 124 (G): CA 47.551 47.551 46.753 0.798 RESID 124 (G): H 8.689 8.689 7.590 1.099 RESID 125 (T): N 117.059 117.059 115.663 1.396 RESID 125 (T): HA 3.649 3.649 3.868 -0.219 RESID 125 (T): C 176.231 176.231 176.267 -0.036 RESID 125 (T): CA 67.989 67.989 65.896 2.093 RESID 125 (T): H 7.553 7.553 8.167 -0.614 RESID 126 (I): N 119.538 119.538 121.072 -1.534 RESID 126 (I): HA 3.648 3.648 3.734 -0.086 RESID 126 (I): C 177.976 177.976 178.610 -0.634 RESID 126 (I): CA 65.715 65.715 62.934 2.780 RESID 126 (I): CB 37.830 37.830 36.251 1.579 RESID 126 (I): H 8.003 8.003 7.646 0.357 RESID 127 (G): N 105.404 105.404 109.248 -3.844 RESID 127 (G): C 174.597 174.597 174.903 -0.306 RESID 127 (G): CA 47.569 47.569 46.947 0.622 RESID 127 (G): H 8.438 8.438 7.562 0.876 RESID 128 (M): N 117.893 117.893 117.652 0.241 RESID 128 (M): HA 4.153 4.153 4.378 -0.225 RESID 128 (M): C 177.815 177.815 177.570 0.245 RESID 128 (M): CA 58.198 58.198 57.642 0.556 RESID 128 (M): CB 32.113 32.113 33.032 -0.919 RESID 128 (M): H 7.821 7.821 7.340 0.481 RESID 129 (F): N 116.018 116.018 120.369 -4.351 RESID 129 (F): HA 4.134 4.134 4.270 -0.136 RESID 129 (F): C 175.863 175.863 177.041 -1.178 RESID 129 (F): CA 59.815 59.815 60.562 -0.747 RESID 129 (F): CB 39.090 39.090 40.039 -0.949 RESID 129 (F): H 7.797 7.797 8.335 -0.538 RESID 130 (L): N 115.806 115.806 118.927 -3.121 RESID 130 (L): HA 4.338 4.338 4.282 0.056 RESID 130 (L): C 177.219 177.219 177.323 -0.104 RESID 130 (L): CA 55.467 55.467 54.387 1.080 RESID 130 (L): CB 42.424 42.424 42.189 0.235 RESID 130 (L): H 7.745 7.745 7.928 -0.183 RESID 131 (Q): N 118.630 118.630 119.603 -0.973 RESID 131 (Q): HA 4.104 4.104 4.081 0.023 RESID 131 (Q): CA 60.319 60.319 58.036 2.283 RESID 131 (Q): CB 26.821 26.821 27.407 -0.586 RESID 131 (Q): H 7.808 7.808 8.077 -0.269 RESID 132 (P): HA 4.373 4.373 4.421 -0.048 RESID 132 (P): C 177.739 177.739 177.039 0.700 RESID 132 (P): CA 65.383 65.383 62.459 2.924 RESID 132 (P): CB 31.526 31.526 32.293 -0.767 RESID 133 (L): N 115.632 115.632 117.485 -1.853 RESID 133 (L): HA 4.064 4.064 4.067 -0.003 RESID 133 (L): C 176.918 176.918 176.773 0.145 RESID 133 (L): CA 56.401 56.401 57.103 -0.702 RESID 133 (L): CB 41.989 41.989 42.071 -0.082 RESID 133 (L): H 7.689 7.689 8.285 -0.596 RESID 134 (F): N 114.807 114.807 116.368 -1.561 RESID 134 (F): HA 4.529 4.529 4.522 0.007 RESID 134 (F): C 175.245 175.245 175.501 -0.256 RESID 134 (F): CA 57.738 57.738 58.732 -0.994 RESID 134 (F): CB 39.609 39.609 39.200 0.409 RESID 134 (F): H 7.679 7.679 7.624 0.055 RESID 135 (Q): N 118.318 118.318 117.824 0.494 RESID 135 (Q): HA 4.315 4.315 4.417 -0.102 RESID 135 (Q): C 175.361 175.361 174.877 0.484 RESID 135 (Q): CA 56.107 56.107 56.184 -0.076 RESID 135 (Q): CB 29.866 29.866 30.172 -0.306 RESID 135 (Q): H 7.651 7.651 8.082 -0.431 RESID 136 (E): N 120.684 120.684 119.479 1.205 RESID 136 (E): HA 4.311 4.311 4.104 0.207 RESID 136 (E): C 175.153 175.153 175.786 -0.633 RESID 136 (E): CA 56.475 56.475 56.964 -0.489 RESID 136 (E): CB 30.232 30.232 29.123 1.109 RESID 136 (E): H 8.109 8.109 8.585 -0.476 N HA C CA CB H RESID 4 (E): -5.845 -0.282 0.274 0.599 0.031 -0.273 RESID 5 (E): 1.990 -0.340 0.074 1.257 0.910 -0.167 RESID 6 (E): -1.664 -0.080 ----- -3.506 0.877 -0.496 RESID 7 (P): ----- -0.184 0.578 0.066 -0.138 ----- RESID 8 (L): 2.051 -0.455 -0.345 1.484 0.463 0.271 RESID 9 (F): -2.492 -0.079 1.231 0.152 -0.069 0.041 RESID 10 (Y): -3.294 0.672 0.755 -0.092 0.646 0.602 RESID 11 (T): 1.897 0.767 -0.323 1.861 0.347 0.529 RESID 12 (I): 0.269 0.118 -1.704 0.712 0.944 0.949 RESID 13 (N): -2.981 -0.075 -1.648 0.012 1.176 0.303 RESID 14 (L): -3.465 0.151 -0.075 0.149 -0.460 0.241 RESID 15 (I): -1.902 -0.135 ----- 3.463 0.823 0.821 RESID 17 (P): ----- -0.260 -1.044 0.993 0.021 ----- RESID 18 (C): -4.824 -0.094 0.620 1.113 -0.500 -0.109 RESID 19 (V): 2.747 -0.199 0.004 0.685 0.604 0.553 RESID 20 (L): 1.049 -0.028 -1.205 0.722 0.854 0.980 RESID 21 (I): -2.300 0.082 -1.045 -0.496 0.191 -0.135 RESID 22 (T): -0.604 -0.417 -0.474 0.853 -0.157 0.177 RESID 23 (S): -1.544 -0.172 -1.298 2.153 0.015 0.378 RESID 24 (L): -1.124 0.001 -1.495 0.114 1.030 0.314 RESID 25 (A): -2.080 0.100 -2.035 0.560 -0.234 0.611 RESID 26 (I): -3.679 -0.122 -0.364 -0.433 -0.242 0.066 RESID 27 (L): -1.712 -0.080 -0.882 0.527 -0.065 -0.393 RESID 28 (V): -5.256 -0.012 -0.036 -0.135 0.350 0.586 RESID 29 (F): -2.386 -0.020 -1.438 -0.809 0.869 0.393 RESID 30 (Y): -0.677 -0.271 -0.471 -1.904 0.166 0.038 RESID 31 (L): 1.745 -0.374 ----- 1.546 -1.226 -0.159 RESID 32 (P): ----- ----- 0.102 ----- ----- ----- RESID 33 (S): 1.646 -0.402 -0.133 3.093 ----- 0.421 RESID 34 (D): -1.346 -0.236 -0.743 -0.859 0.317 -0.571 RESID 35 (C): -4.549 -0.292 -0.640 1.955 -0.245 -0.040 RESID 36 (G): 0.226 ----- -0.208 1.402 ----- 0.623 RESID 37 (E): 2.297 0.051 -1.344 -0.397 -0.065 -0.179 RESID 38 (K): 5.602 0.262 -0.824 -1.034 -0.053 -0.038 RESID 39 (M): -0.408 -0.259 0.609 1.490 -0.023 0.613 RESID 40 (T): 0.975 -0.307 -1.135 1.221 ----- 0.706 RESID 41 (L): -2.522 -0.179 -0.494 0.629 ----- -0.046 RESID 42 (C): -1.212 -0.070 -0.872 1.437 -0.267 0.363 RESID 43 (I): -2.356 -0.078 -0.388 0.088 0.004 0.556 RESID 44 (S): -0.253 -0.169 -0.514 1.358 -0.491 0.567 RESID 45 (V): -2.258 -0.324 -0.119 1.820 0.350 -0.326 RESID 46 (L): -1.058 -0.157 1.780 0.465 0.132 0.556 RESID 47 (L): 1.410 -0.001 -1.061 0.400 0.215 1.134 RESID 48 (A): -0.644 -0.112 -0.663 0.494 -0.087 0.472 RESID 49 (L): -2.702 -0.218 -0.802 0.028 -0.078 0.839 RESID 50 (T): 0.613 -0.280 -0.801 2.412 ----- 0.258 RESID 51 (V): -2.319 -0.145 -0.828 1.505 0.736 0.390 RESID 52 (F): -0.218 -0.133 -1.189 -0.861 0.893 0.449 RESID 53 (L): -3.175 -0.115 0.196 -0.399 0.702 0.540 RESID 54 (L): 0.472 -0.024 -0.060 -0.076 0.233 0.519 RESID 55 (L): -2.402 0.205 -0.124 -0.781 -0.058 0.596 RESID 56 (I): -1.945 0.186 -0.746 -1.150 -0.280 0.009 RESID 57 (S): 0.196 -0.026 -0.818 -0.190 0.158 -0.323 RESID 58 (K): -2.349 0.060 0.133 -0.926 -1.171 0.046 RESID 59 (I): -2.326 0.153 0.300 0.146 0.775 0.072 RESID 60 (V): -7.811 -0.135 ----- 0.236 0.957 -0.731 RESID 61 (P): ----- -0.151 ----- 0.054 -0.319 ----- RESID 62 (P): ----- 0.025 0.166 -1.484 -0.235 ----- RESID 63 (T): 1.029 0.121 1.700 -0.868 1.398 0.233 RESID 64 (S): 0.440 0.169 0.885 -0.838 0.611 -0.099 RESID 65 (S): -2.817 -0.043 1.157 -0.231 -0.157 -0.189 RESID 66 (D): 0.821 -0.273 1.946 0.183 -2.585 0.133 RESID 67 (S): 0.173 -0.300 ----- -0.342 -0.972 -0.330 RESID 68 (P): ----- -0.166 0.048 1.147 -0.955 ----- RESID 69 (S): -0.259 -0.094 -0.588 0.543 1.166 -0.223 RESID 70 (V): -10.377 -0.231 0.633 2.554 0.064 -0.574 RESID 71 (G): -0.021 ----- -0.570 0.408 ----- 0.001 RESID 72 (E): -1.596 0.148 0.151 0.721 0.084 0.353 RESID 73 (Y): -0.387 -0.308 1.475 1.592 1.124 0.764 RESID 74 (L): 0.974 0.107 -0.120 0.829 0.468 -0.059 RESID 75 (M): 0.031 0.192 -0.340 -0.045 0.038 0.716 RESID 76 (F): 1.752 -0.273 -0.395 1.135 1.145 1.087 RESID 77 (T): -2.236 -0.325 -0.395 1.169 -0.454 -0.424 RESID 78 (M): -1.225 -0.097 0.974 0.294 0.265 -0.196 RESID 79 (V): 2.337 -0.245 -1.589 0.210 0.219 0.649 RESID 80 (L): -0.220 -0.182 0.810 0.302 -0.296 0.336 RESID 81 (V): 0.499 -0.208 -0.607 0.165 -0.192 0.200 RESID 82 (T): -0.375 -0.304 0.028 0.942 -0.412 -0.328 RESID 83 (F): -0.396 -0.134 0.533 -0.582 -0.171 0.790 RESID 84 (S): 1.717 -0.085 -0.571 1.033 -0.336 0.454 RESID 85 (I): 0.699 -0.215 -0.321 2.635 1.802 -0.069 RESID 86 (V): -3.330 -0.024 -0.294 -0.195 0.408 0.192 RESID 87 (T): 0.535 -0.004 -0.708 0.555 ----- 0.503 RESID 88 (S): -1.690 -0.072 -1.478 -0.071 0.020 -0.415 RESID 89 (V): -3.053 -0.249 ----- 1.010 ----- 0.065 RESID 90 (C): -2.010 0.055 -1.917 -0.478 -0.310 0.158 RESID 91 (V): -3.875 -0.189 -1.679 -2.405 0.259 -0.215 RESID 92 (L): 0.534 0.148 -1.466 -1.365 -0.042 -0.212 RESID 93 (N): 0.749 0.124 -0.345 -2.043 0.305 0.047 RESID 94 (V): 5.214 -0.100 2.247 0.493 -0.767 0.219 RESID 95 (H): -1.985 -0.389 0.552 -0.911 -0.210 -0.330 RESID 96 (H): 1.984 0.083 ----- -1.146 -2.220 -0.413 RESID 97 (R): ----- -0.208 1.087 0.579 -0.573 ----- RESID 98 (S): -1.304 -0.205 ----- -0.113 -0.940 -0.167 RESID 99 (P): ----- -0.052 0.225 -0.662 -0.047 ----- RESID 100 (E): 1.222 -0.133 1.218 0.391 -1.034 0.374 RESID 101 (T): -2.028 0.103 1.223 0.375 0.711 -0.095 RESID 102 (H): -4.471 -0.155 0.400 0.439 -0.910 0.009 RESID 103 (T): -0.251 -0.235 1.287 0.331 -0.829 0.442 RESID 104 (G): 3.393 ----- 0.697 0.357 ----- -0.317 RESID 105 (G): 0.812 ----- -0.242 -0.413 ----- -0.659 RESID 106 (G): -0.035 ----- 1.296 0.996 ----- 0.265 RESID 107 (G): -0.080 ----- -0.297 0.819 ----- -0.053 RESID 108 (G): -5.464 ----- -0.160 0.274 ----- 0.256 RESID 109 (I): -0.696 0.170 -0.083 -0.899 0.460 -0.065 RESID 110 (D): 1.601 -0.185 -1.131 -0.787 0.016 -0.047 RESID 111 (R): -1.315 0.060 -1.320 -0.236 -0.159 0.335 RESID 112 (L): -1.700 -0.017 0.201 -0.369 -0.221 -0.624 RESID 113 (F): -2.791 -0.114 0.087 1.809 0.172 0.389 RESID 114 (L): -1.498 0.594 -0.069 -0.683 0.295 -0.049 RESID 115 (W): -2.694 -0.154 -0.092 -1.117 -0.870 -0.081 RESID 116 (I): -1.798 0.036 -0.085 0.934 0.084 -0.359 RESID 117 (F): -0.763 -0.129 0.778 0.902 0.040 0.965 RESID 118 (V): -0.105 0.141 -0.335 0.767 0.322 0.947 RESID 119 (F): -1.445 0.143 0.123 0.846 0.248 0.454 RESID 120 (V): 0.099 -0.036 0.417 1.798 0.108 1.287 RESID 121 (C): -1.657 0.045 1.716 -0.169 -0.597 -0.177 RESID 122 (V): -0.822 -0.192 -0.714 1.837 0.497 0.554 RESID 123 (F): -2.457 -0.094 1.110 1.193 -0.045 0.707 RESID 124 (G): 0.836 ----- -1.134 0.798 ----- 1.099 RESID 125 (T): 1.396 -0.219 -0.036 2.093 ----- -0.614 RESID 126 (I): -1.534 -0.086 -0.634 2.780 1.579 0.357 RESID 127 (G): -3.844 ----- -0.306 0.622 ----- 0.876 RESID 128 (M): 0.241 -0.225 0.245 0.556 -0.919 0.481 RESID 129 (F): -4.351 -0.136 -1.178 -0.747 -0.949 -0.538 RESID 130 (L): -3.121 0.056 -0.104 1.080 0.235 -0.183 RESID 131 (Q): -0.973 0.023 ----- 2.283 -0.586 -0.269 RESID 132 (P): ----- -0.048 0.700 2.924 -0.767 ----- RESID 133 (L): -1.853 -0.003 0.145 -0.702 -0.082 -0.596 RESID 134 (F): -1.561 0.007 -0.256 -0.994 0.409 0.055 RESID 135 (Q): 0.494 -0.102 0.484 -0.076 -0.306 -0.431 RESID 136 (E): 1.205 0.207 -0.633 -0.489 1.109 -0.476 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 124 Average Difference: 0.981 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 133 Average Difference: 0.068 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 123 Average Difference: 0.148 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 132 Average Difference: -0.389 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 0.692 ppm Count: 116 Average Difference: -0.034 +/- 0.694 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 124 Average Difference: -0.164 +/- 0.452 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.579 0.077 RESID 3 (A): HA 4.206 4.206 4.612 -0.406 RESID 3 (A): C 178.133 178.133 176.941 1.192 RESID 3 (A): CA 53.685 53.685 52.284 1.401 RESID 3 (A): CB 19.083 19.083 18.978 0.105 RESID 3 (A): H 8.402 8.402 8.095 0.307 RESID 4 (E): N 117.439 117.439 121.618 -4.179 RESID 4 (E): HA 4.129 4.129 4.523 -0.394 RESID 4 (E): C 176.534 176.534 176.159 0.375 RESID 4 (E): CA 57.424 57.424 56.385 1.039 RESID 4 (E): CB 29.884 29.884 30.557 -0.673 RESID 4 (E): H 8.219 8.219 8.633 -0.414 RESID 5 (E): N 118.815 118.815 120.376 -1.561 RESID 5 (E): HA 4.211 4.211 4.573 -0.362 RESID 5 (E): C 176.604 176.604 176.500 0.104 RESID 5 (E): CA 56.951 56.951 55.993 0.958 RESID 5 (E): CB 29.962 29.962 29.732 0.230 RESID 5 (E): H 7.992 7.992 8.460 -0.468 RESID 6 (E): N 121.446 121.446 122.145 -0.699 RESID 6 (E): HA 4.184 4.184 4.186 -0.002 RESID 6 (E): CA 57.421 57.421 60.558 -3.137 RESID 6 (E): CB 28.983 28.983 28.340 0.643 RESID 6 (E): H 8.148 8.148 8.551 -0.403 RESID 7 (P): HA 4.263 4.263 4.355 -0.092 RESID 7 (P): C 178.717 178.717 178.164 0.553 RESID 7 (P): CA 65.529 65.529 65.577 -0.048 RESID 7 (P): CB 31.323 31.323 31.421 -0.098 RESID 8 (L): N 119.642 119.642 118.036 1.606 RESID 8 (L): HA 3.952 3.952 4.259 -0.307 RESID 8 (L): C 177.905 177.905 178.426 -0.521 RESID 8 (L): CA 57.931 57.931 56.772 1.159 RESID 8 (L): CB 41.773 41.773 40.705 1.068 RESID 8 (L): H 8.222 8.222 8.115 0.107 RESID 9 (F): N 118.625 118.625 119.697 -1.072 RESID 9 (F): HA 4.172 4.172 4.278 -0.106 RESID 9 (F): C 177.620 177.620 176.869 0.751 RESID 9 (F): CA 61.072 61.072 60.391 0.681 RESID 9 (F): CB 38.838 38.838 39.345 -0.507 RESID 9 (F): H 8.071 8.071 7.849 0.222 RESID 10 (Y): N 117.829 117.829 119.570 -1.741 RESID 10 (Y): HA 4.190 4.190 4.087 0.103 RESID 10 (Y): C 177.743 177.743 177.590 0.153 RESID 10 (Y): CA 61.209 61.209 61.997 -0.788 RESID 10 (Y): CB 38.715 38.715 38.486 0.230 RESID 10 (Y): H 8.204 8.204 7.529 0.675 RESID 11 (T): N 115.545 115.545 114.059 1.486 RESID 11 (T): HA 3.875 3.875 3.923 -0.048 RESID 11 (T): C 175.937 175.937 176.516 -0.579 RESID 11 (T): CA 67.187 67.187 66.242 0.945 RESID 11 (T): CB 68.579 68.579 68.552 0.027 RESID 11 (T): H 7.934 7.934 7.692 0.242 RESID 12 (I): N 120.096 120.096 119.801 0.295 RESID 12 (I): HA 3.682 3.682 3.727 -0.045 RESID 12 (I): C 175.863 175.863 177.288 -1.425 RESID 12 (I): CA 64.821 64.821 65.312 -0.491 RESID 12 (I): CB 37.956 37.956 37.547 0.409 RESID 12 (I): H 8.172 8.172 7.422 0.750 RESID 13 (N): N 114.444 114.444 117.173 -2.729 RESID 13 (N): HA 4.393 4.393 4.334 0.059 RESID 13 (N): C 174.880 174.880 176.038 -1.158 RESID 13 (N): CA 55.257 55.257 55.168 0.089 RESID 13 (N): CB 39.546 39.546 38.202 1.344 RESID 13 (N): H 7.731 7.731 7.410 0.321 RESID 14 (L): N 115.306 115.306 119.262 -3.956 RESID 14 (L): HA 4.346 4.346 4.372 -0.026 RESID 14 (L): C 177.427 177.427 177.906 -0.479 RESID 14 (L): CA 56.370 56.370 56.907 -0.537 RESID 14 (L): CB 41.766 41.766 42.813 -1.047 RESID 14 (L): H 7.381 7.381 7.368 0.013 RESID 15 (I): N 117.935 117.935 119.479 -1.544 RESID 15 (I): HA 3.598 3.598 3.905 -0.307 RESID 15 (I): CA 65.452 65.452 61.375 4.077 RESID 15 (I): CB 37.681 37.681 36.512 1.169 RESID 15 (I): H 8.135 8.135 7.328 0.807 RESID 17 (P): HA 4.046 4.046 4.326 -0.280 RESID 17 (P): C 177.518 177.518 179.207 -1.689 RESID 17 (P): CA 66.645 66.645 65.717 0.928 RESID 17 (P): CB 30.966 30.966 30.821 0.145 RESID 18 (C): N 113.411 113.411 118.290 -4.879 RESID 18 (C): HA 3.951 3.951 4.233 -0.282 RESID 18 (C): C 177.617 177.617 177.402 0.215 RESID 18 (C): CA 64.488 64.488 64.070 0.418 RESID 18 (C): CB 26.768 26.768 27.142 -0.374 RESID 18 (C): H 7.338 7.338 7.696 -0.358 RESID 19 (V): N 121.720 121.720 119.147 2.573 RESID 19 (V): HA 3.521 3.521 3.737 -0.216 RESID 19 (V): C 178.069 178.069 178.221 -0.152 RESID 19 (V): CA 67.065 67.065 66.685 0.380 RESID 19 (V): CB 31.752 31.752 31.195 0.557 RESID 19 (V): H 8.587 8.587 8.104 0.483 RESID 20 (L): N 121.731 121.731 121.004 0.727 RESID 20 (L): HA 4.021 4.021 3.916 0.105 RESID 20 (L): C 177.989 177.989 179.610 -1.621 RESID 20 (L): CA 58.649 58.649 58.401 0.248 RESID 20 (L): CB 41.934 41.934 40.867 1.067 RESID 20 (L): H 8.344 8.344 7.669 0.675 RESID 21 (I): N 117.403 117.403 119.034 -1.631 RESID 21 (I): HA 3.669 3.669 3.538 0.131 RESID 21 (I): C 176.947 176.947 178.150 -1.203 RESID 21 (I): CA 65.356 65.356 65.939 -0.583 RESID 21 (I): CB 37.918 37.918 37.764 0.154 RESID 21 (I): H 8.371 8.371 8.775 -0.404 RESID 22 (T): N 115.544 115.544 115.141 0.403 RESID 22 (T): HA 3.681 3.681 3.756 -0.075 RESID 22 (T): C 176.073 176.073 176.594 -0.521 RESID 22 (T): CA 68.152 68.152 66.097 2.055 RESID 22 (T): CB 68.428 68.428 68.148 0.280 RESID 22 (T): H 7.829 7.829 7.565 0.264 RESID 23 (S): N 116.192 116.192 118.017 -1.825 RESID 23 (S): HA 4.023 4.023 4.008 0.015 RESID 23 (S): C 175.279 175.279 176.794 -1.515 RESID 23 (S): CA 63.884 63.884 61.515 2.369 RESID 23 (S): CB 62.971 62.971 62.840 0.131 RESID 23 (S): H 8.069 8.069 8.446 -0.377 RESID 24 (L): N 120.855 120.855 121.159 -0.304 RESID 24 (L): HA 3.981 3.981 4.050 -0.069 RESID 24 (L): C 177.542 177.542 178.497 -0.955 RESID 24 (L): CA 58.036 58.036 57.721 0.315 RESID 24 (L): CB 41.941 41.941 41.696 0.245 RESID 24 (L): H 7.858 7.858 8.362 -0.504 RESID 25 (A): N 119.507 119.507 121.374 -1.867 RESID 25 (A): HA 3.940 3.940 4.051 -0.111 RESID 25 (A): C 177.915 177.915 179.518 -1.603 RESID 25 (A): CA 55.612 55.612 54.658 0.954 RESID 25 (A): CB 18.251 18.251 18.159 0.092 RESID 25 (A): H 8.141 8.141 7.493 0.648 RESID 26 (I): N 115.689 115.689 119.562 -3.873 RESID 26 (I): HA 3.798 3.798 3.689 0.109 RESID 26 (I): C 177.729 177.729 177.972 -0.243 RESID 26 (I): CA 65.340 65.340 65.194 0.146 RESID 26 (I): CB 37.830 37.830 37.965 -0.135 RESID 26 (I): H 8.012 8.012 8.072 -0.060 RESID 27 (L): N 118.567 118.567 120.277 -1.710 RESID 27 (L): HA 4.006 4.006 3.965 0.041 RESID 27 (L): C 178.364 178.364 178.961 -0.597 RESID 27 (L): CA 58.737 58.737 58.714 0.023 RESID 27 (L): CB 41.837 41.837 41.157 0.680 RESID 27 (L): H 8.045 8.045 8.279 -0.234 RESID 28 (V): N 113.720 113.720 118.892 -5.172 RESID 28 (V): HA 3.575 3.575 3.638 -0.063 RESID 28 (V): C 177.809 177.809 178.062 -0.253 RESID 28 (V): CA 66.013 66.013 66.510 -0.497 RESID 28 (V): CB 32.050 32.050 31.693 0.357 RESID 28 (V): H 8.008 8.008 7.464 0.544 RESID 29 (F): N 115.458 115.458 115.972 -0.514 RESID 29 (F): HA 4.209 4.209 4.294 -0.085 RESID 29 (F): C 176.366 176.366 177.298 -0.932 RESID 29 (F): CA 60.858 60.858 61.159 -0.301 RESID 29 (F): CB 39.597 39.597 39.100 0.497 RESID 29 (F): H 7.915 7.915 7.698 0.217 RESID 30 (Y): N 115.649 115.649 117.802 -2.153 RESID 30 (Y): HA 4.241 4.241 4.520 -0.279 RESID 30 (Y): C 175.388 175.388 176.018 -0.630 RESID 30 (Y): CA 59.386 59.386 60.634 -1.248 RESID 30 (Y): CB 39.640 39.640 39.908 -0.268 RESID 30 (Y): H 8.002 8.002 7.691 0.311 RESID 31 (L): N 121.144 121.144 120.727 0.417 RESID 31 (L): HA 4.448 4.448 4.803 -0.355 RESID 31 (L): CA 54.149 54.149 52.605 1.544 RESID 31 (L): CB 42.336 42.336 43.128 -0.792 RESID 31 (L): H 7.514 7.514 7.948 -0.434 RESID 32 (P): C 176.530 176.530 176.421 0.109 RESID 33 (S): N 115.448 115.448 120.906 -5.458 RESID 33 (S): HA 4.317 4.317 4.587 -0.270 RESID 33 (S): C 174.174 174.174 174.703 -0.529 RESID 33 (S): CA 59.954 59.954 57.251 2.703 RESID 33 (S): H 8.370 8.370 8.234 0.136 RESID 34 (D): N 119.694 119.694 120.478 -0.784 RESID 34 (D): HA 4.585 4.585 4.863 -0.278 RESID 34 (D): C 175.971 175.971 176.431 -0.460 RESID 34 (D): CA 54.442 54.442 54.041 0.401 RESID 34 (D): CB 41.240 41.240 40.836 0.404 RESID 34 (D): H 8.209 8.209 8.701 -0.492 RESID 35 (C): N 114.872 114.872 118.123 -3.251 RESID 35 (C): HA 4.203 4.203 4.558 -0.355 RESID 35 (C): C 175.147 175.147 174.685 0.462 RESID 35 (C): CA 61.121 61.121 59.106 2.015 RESID 35 (C): CB 27.886 27.886 28.858 -0.973 RESID 35 (C): H 7.750 7.750 7.994 -0.244 RESID 36 (G): N 110.059 110.059 110.159 -0.100 RESID 36 (G): C 174.391 174.391 174.905 -0.514 RESID 36 (G): CA 46.287 46.287 44.836 1.451 RESID 36 (G): H 8.357 8.357 8.006 0.351 RESID 37 (E): N 121.785 121.785 120.051 1.734 RESID 37 (E): HA 4.066 4.066 3.949 0.117 RESID 37 (E): C 176.536 176.536 177.935 -1.399 RESID 37 (E): CA 58.526 58.526 58.762 -0.236 RESID 37 (E): CB 29.730 29.730 29.523 0.207 RESID 37 (E): H 8.359 8.359 8.666 -0.307 RESID 38 (K): N 123.927 123.927 118.748 5.179 RESID 38 (K): HA 4.123 4.123 3.907 0.216 RESID 38 (K): C 177.544 177.544 178.645 -1.101 RESID 38 (K): CA 58.569 58.569 59.199 -0.630 RESID 38 (K): CB 31.677 31.677 31.810 -0.133 RESID 38 (K): H 8.226 8.226 8.347 -0.121 RESID 39 (M): N 117.932 117.932 118.879 -0.947 RESID 39 (M): HA 4.135 4.135 4.246 -0.111 RESID 39 (M): C 178.602 178.602 177.892 0.710 RESID 39 (M): CA 58.851 58.851 58.833 0.018 RESID 39 (M): CB 32.220 32.220 32.575 -0.355 RESID 39 (M): H 8.262 8.262 7.631 0.631 RESID 40 (T): N 117.201 117.201 116.941 0.260 RESID 40 (T): HA 3.673 3.673 3.898 -0.225 RESID 40 (T): C 175.927 175.927 176.731 -0.804 RESID 40 (T): CA 67.352 67.352 66.871 0.481 RESID 40 (T): H 8.341 8.341 7.618 0.723 RESID 41 (L): N 120.040 120.040 121.787 -1.747 RESID 41 (L): HA 4.052 4.052 4.128 -0.076 RESID 41 (L): C 177.809 177.809 178.272 -0.463 RESID 41 (L): CA 58.387 58.387 57.641 0.746 RESID 41 (L): H 8.181 8.181 8.168 0.013 RESID 42 (C): N 117.556 117.556 118.848 -1.292 RESID 42 (C): HA 3.952 3.952 4.048 -0.096 RESID 42 (C): C 176.460 176.460 176.959 -0.499 RESID 42 (C): CA 64.496 64.496 62.925 1.571 RESID 42 (C): CB 26.833 26.833 26.997 -0.164 RESID 42 (C): H 7.949 7.949 7.569 0.380 RESID 43 (I): N 117.336 117.336 119.158 -1.822 RESID 43 (I): HA 3.629 3.629 3.757 -0.128 RESID 43 (I): C 177.256 177.256 178.270 -1.014 RESID 43 (I): CA 65.075 65.075 64.361 0.714 RESID 43 (I): CB 37.944 37.944 37.028 0.916 RESID 43 (I): H 8.347 8.347 7.619 0.728 RESID 44 (S): N 116.243 116.243 116.802 -0.559 RESID 44 (S): HA 4.083 4.083 4.154 -0.071 RESID 44 (S): C 176.305 176.305 176.923 -0.618 RESID 44 (S): CA 63.348 63.348 62.430 0.918 RESID 44 (S): CB 62.954 62.954 63.123 -0.169 RESID 44 (S): H 8.064 8.064 7.516 0.548 RESID 45 (V): N 120.333 120.333 121.590 -1.257 RESID 45 (V): HA 3.516 3.516 3.714 -0.198 RESID 45 (V): C 177.247 177.247 177.644 -0.397 RESID 45 (V): CA 66.938 66.938 66.375 0.563 RESID 45 (V): CB 31.760 31.760 31.569 0.191 RESID 45 (V): H 8.036 8.036 8.183 -0.147 RESID 46 (L): N 119.430 119.430 119.800 -0.370 RESID 46 (L): HA 3.948 3.948 4.020 -0.072 RESID 46 (L): C 180.032 180.032 178.513 1.519 RESID 46 (L): CA 58.526 58.526 57.966 0.560 RESID 46 (L): CB 41.985 41.985 41.888 0.097 RESID 46 (L): H 7.959 7.959 7.453 0.506 RESID 47 (L): N 121.110 121.110 119.843 1.267 RESID 47 (L): HA 3.998 3.998 3.984 0.014 RESID 47 (L): C 177.985 177.985 178.549 -0.564 RESID 47 (L): CA 58.439 58.439 57.729 0.710 RESID 47 (L): CB 42.046 42.046 41.795 0.251 RESID 47 (L): H 8.695 8.695 7.446 1.249 RESID 48 (A): N 121.251 121.251 121.877 -0.626 RESID 48 (A): HA 3.845 3.845 3.863 -0.018 RESID 48 (A): C 178.834 178.834 179.612 -0.778 RESID 48 (A): CA 55.709 55.709 55.130 0.579 RESID 48 (A): CB 18.133 18.133 18.031 0.102 RESID 48 (A): H 8.272 8.272 7.453 0.819 RESID 49 (L): N 116.290 116.290 118.495 -2.205 RESID 49 (L): HA 3.997 3.997 4.274 -0.277 RESID 49 (L): C 178.068 178.068 179.484 -1.416 RESID 49 (L): CA 58.308 58.308 58.049 0.259 RESID 49 (L): CB 41.946 41.946 41.130 0.816 RESID 49 (L): H 8.526 8.526 7.819 0.707 RESID 50 (T): N 115.495 115.495 115.082 0.413 RESID 50 (T): HA 3.692 3.692 3.990 -0.298 RESID 50 (T): C 176.061 176.061 176.803 -0.742 RESID 50 (T): CA 68.786 68.786 66.028 2.758 RESID 50 (T): H 7.996 7.996 7.606 0.390 RESID 51 (V): N 119.977 119.977 121.986 -2.009 RESID 51 (V): HA 3.496 3.496 3.592 -0.096 RESID 51 (V): C 177.063 177.063 177.720 -0.657 RESID 51 (V): CA 67.363 67.363 66.078 1.285 RESID 51 (V): CB 31.618 31.618 30.907 0.711 RESID 51 (V): H 8.145 8.145 7.467 0.678 RESID 52 (F): N 118.836 118.836 118.303 0.533 RESID 52 (F): HA 4.102 4.102 4.127 -0.025 RESID 52 (F): C 176.721 176.721 178.108 -1.387 RESID 52 (F): CA 61.639 61.639 62.123 -0.484 RESID 52 (F): CB 39.329 39.329 37.890 1.439 RESID 52 (F): H 8.354 8.354 7.604 0.750 RESID 53 (L): N 117.271 117.271 120.033 -2.762 RESID 53 (L): HA 3.872 3.872 4.057 -0.185 RESID 53 (L): C 179.184 179.184 179.104 0.080 RESID 53 (L): CA 57.857 57.857 58.242 -0.385 RESID 53 (L): CB 41.995 41.995 41.277 0.718 RESID 53 (L): H 8.438 8.438 7.437 1.001 RESID 54 (L): N 119.310 119.310 118.520 0.790 RESID 54 (L): HA 4.007 4.007 3.909 0.098 RESID 54 (L): C 179.224 179.224 179.474 -0.250 RESID 54 (L): CA 58.088 58.088 57.830 0.258 RESID 54 (L): CB 42.029 42.029 41.543 0.486 RESID 54 (L): H 8.147 8.147 7.474 0.673 RESID 55 (L): N 118.400 118.400 120.805 -2.405 RESID 55 (L): HA 4.100 4.100 4.073 0.027 RESID 55 (L): C 178.974 178.974 179.439 -0.465 RESID 55 (L): CA 57.861 57.861 58.840 -0.979 RESID 55 (L): CB 41.972 41.972 42.244 -0.272 RESID 55 (L): H 8.096 8.096 7.701 0.395 RESID 56 (I): N 115.919 115.919 116.508 -0.589 RESID 56 (I): HA 3.856 3.856 4.150 -0.294 RESID 56 (I): C 176.763 176.763 177.607 -0.844 RESID 56 (I): CA 63.511 63.511 63.497 0.014 RESID 56 (I): CB 37.689 37.689 38.087 -0.398 RESID 56 (I): H 8.028 8.028 7.734 0.294 RESID 57 (S): N 114.862 114.862 114.472 0.390 RESID 57 (S): HA 4.178 4.178 4.216 -0.038 RESID 57 (S): C 175.258 175.258 175.869 -0.611 RESID 57 (S): CA 60.946 60.946 61.203 -0.257 RESID 57 (S): CB 63.558 63.558 63.410 0.148 RESID 57 (S): H 7.689 7.689 8.170 -0.481 RESID 58 (K): N 118.080 118.080 119.707 -1.627 RESID 58 (K): HA 4.287 4.287 4.400 -0.113 RESID 58 (K): C 176.668 176.668 176.698 -0.030 RESID 58 (K): CA 56.107 56.107 57.483 -1.376 RESID 58 (K): CB 32.064 32.064 33.989 -1.925 RESID 58 (K): H 7.595 7.595 7.583 0.012 RESID 59 (I): N 116.926 116.926 120.748 -3.822 RESID 59 (I): HA 4.034 4.034 4.316 -0.282 RESID 59 (I): C 175.226 175.226 175.089 0.137 RESID 59 (I): CA 62.384 62.384 58.491 3.893 RESID 59 (I): CB 38.073 38.073 40.275 -2.202 RESID 59 (I): H 7.706 7.706 7.658 0.048 RESID 60 (V): N 119.235 119.235 124.090 -4.855 RESID 60 (V): HA 4.326 4.326 4.084 0.242 RESID 60 (V): CA 59.747 59.747 60.289 -0.542 RESID 60 (V): CB 32.266 32.266 30.421 1.845 RESID 60 (V): H 7.586 7.586 8.266 -0.680 RESID 61 (P): HA 4.644 4.644 4.906 -0.262 RESID 61 (P): CA 61.521 61.521 61.563 -0.042 RESID 61 (P): CB 31.136 31.136 31.085 0.051 RESID 62 (P): HA 4.491 4.491 4.409 0.082 RESID 62 (P): C 176.912 176.912 177.098 -0.186 RESID 62 (P): CA 63.243 63.243 65.027 -1.784 RESID 62 (P): CB 31.878 31.878 31.492 0.386 RESID 63 (T): N 111.607 111.607 108.008 3.599 RESID 63 (T): HA 4.447 4.447 4.241 0.206 RESID 63 (T): C 174.725 174.725 174.768 -0.043 RESID 63 (T): CA 61.245 61.245 63.462 -2.217 RESID 63 (T): CB 69.807 69.807 68.653 1.154 RESID 63 (T): H 7.915 7.915 7.929 -0.014 RESID 64 (S): N 116.516 116.516 118.569 -2.053 RESID 64 (S): HA 4.411 4.411 4.735 -0.324 RESID 64 (S): C 174.580 174.580 173.830 0.750 RESID 64 (S): CA 58.608 58.608 58.879 -0.271 RESID 64 (S): CB 63.742 63.742 63.740 0.002 RESID 64 (S): H 8.127 8.127 7.433 0.694 RESID 65 (S): N 116.921 116.921 121.629 -4.708 RESID 65 (S): HA 4.453 4.453 4.461 -0.008 RESID 65 (S): C 174.100 174.100 174.615 -0.515 RESID 65 (S): CA 58.584 58.584 59.663 -1.079 RESID 65 (S): CB 63.668 63.668 63.723 -0.055 RESID 65 (S): H 8.169 8.169 8.487 -0.318 RESID 66 (D): N 120.478 120.478 118.501 1.977 RESID 66 (D): HA 4.624 4.624 4.793 -0.170 RESID 66 (D): C 175.730 175.730 175.667 0.063 RESID 66 (D): CA 54.245 54.245 54.053 0.192 RESID 66 (D): CB 41.195 41.195 41.108 0.087 RESID 66 (D): H 8.154 8.154 8.520 -0.366 RESID 67 (S): N 115.159 115.159 114.658 0.501 RESID 67 (S): HA 4.528 4.528 4.713 -0.185 RESID 67 (S): CA 56.493 56.493 56.719 -0.226 RESID 67 (S): CB 63.604 63.604 64.733 -1.129 RESID 67 (S): H 7.930 7.930 7.431 0.499 RESID 68 (P): HA 4.395 4.395 4.555 -0.160 RESID 68 (P): C 176.652 176.652 176.389 0.263 RESID 68 (P): CA 63.593 63.593 63.088 0.505 RESID 68 (P): CB 31.352 31.352 31.797 -0.445 RESID 69 (S): N 115.859 115.859 119.346 -3.487 RESID 69 (S): HA 4.436 4.436 4.625 -0.189 RESID 69 (S): C 174.611 174.611 175.761 -1.150 RESID 69 (S): CA 58.264 58.264 59.614 -1.350 RESID 69 (S): CB 63.919 63.919 65.053 -1.134 RESID 69 (S): H 8.256 8.256 8.269 -0.013 RESID 70 (V): N 117.241 117.241 122.640 -5.399 RESID 70 (V): HA 3.802 3.802 3.892 -0.090 RESID 70 (V): C 177.772 177.772 177.119 0.653 RESID 70 (V): CA 66.644 66.644 64.544 2.100 RESID 70 (V): CB 31.896 31.896 31.566 0.330 RESID 70 (V): H 8.211 8.211 7.788 0.423 RESID 71 (G): N 106.999 106.999 106.698 0.301 RESID 71 (G): C 175.551 175.551 175.717 -0.166 RESID 71 (G): CA 47.245 47.245 46.392 0.853 RESID 71 (G): H 8.566 8.566 8.486 0.080 RESID 72 (E): N 121.376 121.376 123.125 -1.749 RESID 72 (E): HA 3.889 3.889 3.942 -0.053 RESID 72 (E): C 178.495 178.495 178.712 -0.217 RESID 72 (E): CA 60.118 60.118 59.494 0.624 RESID 72 (E): CB 29.590 29.590 29.164 0.426 RESID 72 (E): H 7.919 7.919 7.442 0.477 RESID 73 (Y): N 117.643 117.643 117.870 -0.227 RESID 73 (Y): HA 4.062 4.062 4.223 -0.161 RESID 73 (Y): C 179.921 179.921 178.675 1.246 RESID 73 (Y): CA 62.130 62.130 61.082 1.048 RESID 73 (Y): CB 38.917 38.917 37.973 0.944 RESID 73 (Y): H 8.095 8.095 7.310 0.785 RESID 74 (L): N 121.712 121.712 120.405 1.307 RESID 74 (L): HA 4.063 4.063 3.946 0.117 RESID 74 (L): C 178.385 178.385 178.623 -0.238 RESID 74 (L): CA 58.474 58.474 57.730 0.744 RESID 74 (L): CB 41.938 41.938 41.552 0.386 RESID 74 (L): H 8.615 8.615 7.716 0.899 RESID 75 (M): N 119.087 119.087 118.788 0.299 RESID 75 (M): HA 4.056 4.056 4.049 0.007 RESID 75 (M): C 177.851 177.851 178.561 -0.710 RESID 75 (M): CA 59.166 59.166 59.958 -0.792 RESID 75 (M): CB 32.093 32.093 32.384 -0.291 RESID 75 (M): H 8.362 8.362 8.143 0.219 RESID 76 (F): N 117.788 117.788 118.088 -0.300 RESID 76 (F): HA 4.105 4.105 4.252 -0.147 RESID 76 (F): C 177.305 177.305 177.893 -0.588 RESID 76 (F): CA 61.376 61.376 61.135 0.241 RESID 76 (F): CB 38.961 38.961 38.527 0.434 RESID 76 (F): H 8.471 8.471 7.995 0.476 RESID 77 (T): N 115.298 115.298 117.176 -1.878 RESID 77 (T): HA 3.673 3.673 4.032 -0.359 RESID 77 (T): C 176.057 176.057 176.768 -0.711 RESID 77 (T): CA 68.423 68.423 67.490 0.933 RESID 77 (T): CB 68.204 68.204 68.956 -0.752 RESID 77 (T): H 8.179 8.179 8.298 -0.119 RESID 78 (M): N 119.204 119.204 120.696 -1.492 RESID 78 (M): HA 4.092 4.092 4.179 -0.087 RESID 78 (M): C 179.421 179.421 178.507 0.914 RESID 78 (M): CA 58.810 58.810 58.861 -0.050 RESID 78 (M): CB 32.176 32.176 32.138 0.038 RESID 78 (M): H 8.310 8.310 8.307 0.003 RESID 79 (V): N 122.115 122.115 120.496 1.619 RESID 79 (V): HA 3.492 3.492 3.693 -0.201 RESID 79 (V): C 176.866 176.866 178.020 -1.154 RESID 79 (V): CA 67.374 67.374 66.846 0.529 RESID 79 (V): CB 31.615 31.615 31.192 0.423 RESID 79 (V): H 8.239 8.239 7.985 0.254 RESID 80 (L): N 120.240 120.240 119.810 0.430 RESID 80 (L): HA 3.939 3.939 4.138 -0.199 RESID 80 (L): C 180.078 180.078 179.603 0.475 RESID 80 (L): CA 58.597 58.597 57.795 0.802 RESID 80 (L): CB 41.941 41.941 40.941 1.000 RESID 80 (L): H 8.058 8.058 7.491 0.567 RESID 81 (V): N 120.008 120.008 119.206 0.802 RESID 81 (V): HA 3.458 3.458 3.782 -0.324 RESID 81 (V): C 177.670 177.670 178.323 -0.653 RESID 81 (V): CA 67.337 67.337 67.246 0.090 RESID 81 (V): CB 31.615 31.615 31.213 0.402 RESID 81 (V): H 8.800 8.800 8.504 0.296 RESID 82 (T): N 116.872 116.872 117.258 -0.386 RESID 82 (T): HA 3.676 3.676 3.989 -0.313 RESID 82 (T): C 176.268 176.268 176.302 -0.034 RESID 82 (T): CA 68.590 68.590 67.057 1.533 RESID 82 (T): CB 68.468 68.468 68.773 -0.305 RESID 82 (T): H 8.109 8.109 7.904 0.205 RESID 83 (F): N 119.777 119.777 120.598 -0.821 RESID 83 (F): HA 4.081 4.081 4.238 -0.157 RESID 83 (F): C 178.015 178.015 177.281 0.734 RESID 83 (F): CA 61.612 61.612 61.222 0.390 RESID 83 (F): CB 38.686 38.686 38.734 -0.048 RESID 83 (F): H 8.754 8.754 7.841 0.913 RESID 84 (S): N 117.769 117.769 116.250 1.519 RESID 84 (S): HA 4.091 4.091 4.454 -0.363 RESID 84 (S): C 175.899 175.899 176.583 -0.684 RESID 84 (S): CA 63.269 63.269 61.519 1.750 RESID 84 (S): CB 62.962 62.962 63.503 -0.541 RESID 84 (S): H 8.335 8.335 7.732 0.603 RESID 85 (I): N 122.986 122.986 122.213 0.773 RESID 85 (I): HA 3.649 3.649 3.885 -0.236 RESID 85 (I): C 177.778 177.778 178.061 -0.283 RESID 85 (I): CA 65.504 65.504 64.133 1.371 RESID 85 (I): CB 38.115 38.115 36.861 1.254 RESID 85 (I): H 8.187 8.187 7.728 0.459 RESID 86 (V): N 117.289 117.289 119.849 -2.560 RESID 86 (V): HA 3.509 3.509 3.664 -0.155 RESID 86 (V): C 177.816 177.816 178.052 -0.236 RESID 86 (V): CA 67.047 67.047 67.193 -0.146 RESID 86 (V): CB 31.597 31.597 31.296 0.301 RESID 86 (V): H 8.367 8.367 7.663 0.704 RESID 87 (T): N 116.788 116.788 115.721 1.067 RESID 87 (T): HA 3.758 3.758 4.054 -0.296 RESID 87 (T): C 176.095 176.095 176.594 -0.499 RESID 87 (T): CA 67.248 67.248 67.014 0.234 RESID 87 (T): H 8.007 8.007 7.645 0.362 RESID 88 (S): N 116.157 116.157 118.565 -2.408 RESID 88 (S): HA 4.018 4.018 4.157 -0.139 RESID 88 (S): C 174.932 174.932 176.239 -1.307 RESID 88 (S): CA 62.717 62.717 62.188 0.529 RESID 88 (S): CB 62.954 62.954 63.290 -0.336 RESID 88 (S): H 7.662 7.662 8.273 -0.611 RESID 89 (V): N 117.956 117.956 121.534 -3.578 RESID 89 (V): HA 3.516 3.516 3.808 -0.292 RESID 89 (V): CA 67.266 67.266 64.856 2.410 RESID 89 (V): H 8.274 8.274 7.763 0.511 RESID 90 (C): N 116.319 116.319 118.267 -1.948 RESID 90 (C): HA 4.229 4.229 4.163 0.066 RESID 90 (C): C 175.174 175.174 176.296 -1.122 RESID 90 (C): CA 62.618 62.618 63.317 -0.699 RESID 90 (C): CB 26.791 26.791 26.770 0.021 RESID 90 (C): H 7.654 7.654 7.829 -0.175 RESID 91 (V): N 115.534 115.534 116.787 -1.253 RESID 91 (V): HA 3.626 3.626 3.952 -0.326 RESID 91 (V): C 176.038 176.038 177.248 -1.210 RESID 91 (V): CA 63.608 63.608 64.660 -1.052 RESID 91 (V): CB 31.922 31.922 31.788 0.134 RESID 91 (V): H 7.760 7.760 7.417 0.343 RESID 92 (L): N 119.713 119.713 119.609 0.104 RESID 92 (L): HA 4.240 4.240 4.098 0.142 RESID 92 (L): C 176.769 176.769 177.931 -1.162 RESID 92 (L): CA 55.590 55.590 56.308 -0.718 RESID 92 (L): CB 41.932 41.932 42.515 -0.583 RESID 92 (L): H 7.732 7.732 7.340 0.392 RESID 93 (N): N 117.817 117.817 117.648 0.169 RESID 93 (N): HA 4.676 4.676 4.645 0.031 RESID 93 (N): C 174.955 174.955 174.550 0.405 RESID 93 (N): CA 53.255 53.255 54.485 -1.230 RESID 93 (N): CB 39.508 39.508 39.301 0.207 RESID 93 (N): H 7.916 7.916 8.023 -0.107 RESID 94 (V): N 118.650 118.650 124.110 -5.460 RESID 94 (V): HA 4.024 4.024 4.359 -0.335 RESID 94 (V): C 175.740 175.740 174.418 1.322 RESID 94 (V): CA 62.532 62.532 61.066 1.466 RESID 94 (V): CB 32.632 32.632 34.115 -1.483 RESID 94 (V): H 7.730 7.730 8.035 -0.305 RESID 95 (H): N 121.293 121.293 123.411 -2.118 RESID 95 (H): HA 4.619 4.619 4.890 -0.271 RESID 95 (H): C 174.146 174.146 174.637 -0.491 RESID 95 (H): CA 55.582 55.582 56.101 -0.519 RESID 95 (H): CB 29.755 29.755 32.516 -2.761 RESID 95 (H): H 8.341 8.341 8.464 -0.123 RESID 96 (H): N 122.728 122.728 121.270 1.458 RESID 96 (H): HA 4.635 4.635 4.365 0.270 RESID 96 (H): CA 55.582 55.582 57.620 -2.038 RESID 96 (H): CB 29.773 29.773 30.076 -0.302 RESID 96 (H): H 8.333 8.333 8.734 -0.401 RESID 97 (R): HA 4.295 4.295 4.473 -0.178 RESID 97 (R): C 175.776 175.776 175.348 0.428 RESID 97 (R): CA 56.230 56.230 56.814 -0.584 RESID 97 (R): CB 31.030 31.030 31.062 -0.032 RESID 98 (S): N 118.439 118.439 115.384 3.055 RESID 98 (S): HA 4.736 4.736 4.831 -0.095 RESID 98 (S): CA 56.614 56.614 55.766 0.848 RESID 98 (S): CB 63.622 63.622 65.061 -1.439 RESID 98 (S): H 8.250 8.250 8.199 0.051 RESID 99 (P): HA 4.394 4.394 4.475 -0.081 RESID 99 (P): C 176.879 176.879 176.536 0.343 RESID 99 (P): CA 63.697 63.697 64.120 -0.423 RESID 99 (P): CB 32.046 32.046 32.339 -0.293 RESID 100 (E): N 120.297 120.297 116.555 3.742 RESID 100 (E): HA 4.299 4.299 4.453 -0.154 RESID 100 (E): C 176.576 176.576 175.520 1.056 RESID 100 (E): CA 56.467 56.467 55.896 0.571 RESID 100 (E): CB 29.944 29.944 31.462 -1.518 RESID 100 (E): H 8.391 8.391 7.805 0.586 RESID 101 (T): N 114.144 114.144 114.953 -0.809 RESID 101 (T): HA 4.280 4.280 4.303 -0.023 RESID 101 (T): C 174.515 174.515 174.313 0.202 RESID 101 (T): CA 61.975 61.975 62.579 -0.604 RESID 101 (T): CB 69.817 69.817 69.513 0.304 RESID 101 (T): H 7.946 7.946 8.226 -0.280 RESID 102 (H): N 120.429 120.429 118.694 1.735 RESID 102 (H): HA 4.750 4.750 4.593 0.157 RESID 102 (H): C 174.764 174.764 174.695 0.069 RESID 102 (H): CA 55.685 55.685 55.540 0.145 RESID 102 (H): CB 29.245 29.245 32.101 -2.856 RESID 102 (H): H 8.459 8.459 8.805 -0.346 RESID 103 (T): N 114.319 114.319 115.135 -0.816 RESID 103 (T): HA 4.345 4.345 4.476 -0.131 RESID 103 (T): C 175.087 175.087 174.343 0.744 RESID 103 (T): CA 61.976 61.976 62.267 -0.291 RESID 103 (T): CB 69.831 69.831 69.159 0.672 RESID 103 (T): H 8.068 8.068 8.066 0.002 RESID 104 (G): N 111.143 111.143 109.256 1.887 RESID 104 (G): C 174.757 174.757 173.377 1.380 RESID 104 (G): CA 45.602 45.602 45.689 -0.087 RESID 104 (G): H 8.389 8.389 7.740 0.649 RESID 105 (G): N 108.642 108.642 108.764 -0.122 RESID 105 (G): C 174.892 174.892 174.479 0.413 RESID 105 (G): CA 45.602 45.602 45.495 0.107 RESID 105 (G): H 8.272 8.272 8.515 -0.243 RESID 106 (G): N 108.820 108.820 109.708 -0.888 RESID 106 (G): C 174.886 174.886 173.239 1.647 RESID 106 (G): CA 45.602 45.602 44.515 1.087 RESID 106 (G): H 8.359 8.359 8.038 0.321 RESID 107 (G): N 108.550 108.550 107.073 1.477 RESID 107 (G): C 174.886 174.886 174.109 0.777 RESID 107 (G): CA 45.602 45.602 45.926 -0.324 RESID 107 (G): H 8.338 8.338 8.527 -0.189 RESID 108 (G): N 108.519 108.519 107.198 1.321 RESID 108 (G): C 175.411 175.411 175.766 -0.355 RESID 108 (G): CA 45.807 45.807 44.878 0.929 RESID 108 (G): H 8.336 8.336 8.286 0.050 RESID 109 (I): N 120.914 120.914 122.169 -1.255 RESID 109 (I): HA 3.976 3.976 3.851 0.125 RESID 109 (I): C 176.019 176.019 176.228 -0.209 RESID 109 (I): CA 62.927 62.927 63.867 -0.940 RESID 109 (I): CB 38.073 38.073 37.777 0.296 RESID 109 (I): H 8.233 8.233 8.242 -0.009 RESID 110 (D): N 121.149 121.149 118.652 2.497 RESID 110 (D): HA 4.252 4.252 4.478 -0.226 RESID 110 (D): C 177.648 177.648 178.918 -1.270 RESID 110 (D): CA 56.801 56.801 57.567 -0.766 RESID 110 (D): CB 40.181 40.181 39.885 0.296 RESID 110 (D): H 8.369 8.369 8.624 -0.255 RESID 111 (R): N 119.198 119.198 120.194 -0.996 RESID 111 (R): HA 3.989 3.989 4.162 -0.173 RESID 111 (R): C 177.502 177.502 178.769 -1.267 RESID 111 (R): CA 58.720 58.720 58.673 0.047 RESID 111 (R): CB 30.103 30.103 30.067 0.036 RESID 111 (R): H 7.835 7.835 7.980 -0.145 RESID 112 (L): N 118.935 118.935 120.655 -1.720 RESID 112 (L): HA 4.003 4.003 4.073 -0.070 RESID 112 (L): C 178.356 178.356 178.597 -0.241 RESID 112 (L): CA 58.235 58.235 58.453 -0.218 RESID 112 (L): CB 41.743 41.743 41.820 -0.077 RESID 112 (L): H 7.783 7.783 8.571 -0.788 RESID 113 (F): N 116.117 116.117 118.785 -2.668 RESID 113 (F): HA 4.084 4.084 4.205 -0.121 RESID 113 (F): C 177.092 177.092 177.367 -0.275 RESID 113 (F): CA 62.392 62.392 60.761 1.631 RESID 113 (F): CB 38.891 38.891 38.985 -0.094 RESID 113 (F): H 8.072 8.072 7.569 0.503 RESID 114 (L): N 118.710 118.710 120.509 -1.799 RESID 114 (L): HA 4.001 4.001 3.948 0.053 RESID 114 (L): C 178.210 178.210 178.124 0.086 RESID 114 (L): CA 58.509 58.509 58.977 -0.468 RESID 114 (L): CB 41.784 41.784 41.715 0.069 RESID 114 (L): H 7.881 7.881 7.551 0.330 RESID 115 (W): N 117.801 117.801 121.212 -3.411 RESID 115 (W): HA 4.282 4.282 4.299 -0.017 RESID 115 (W): C 178.536 178.536 178.484 0.052 RESID 115 (W): CA 60.744 60.744 61.895 -1.151 RESID 115 (W): CB 29.125 29.125 29.504 -0.379 RESID 115 (W): H 7.925 7.925 8.115 -0.190 RESID 116 (I): N 118.212 118.212 115.776 2.436 RESID 116 (I): HA 3.694 3.694 3.470 0.224 RESID 116 (I): C 177.423 177.423 177.394 0.029 RESID 116 (I): CA 65.987 65.987 64.343 1.644 RESID 116 (I): CB 38.151 38.151 37.341 0.810 RESID 116 (I): H 8.355 8.355 7.547 0.808 RESID 117 (F): N 119.509 119.509 121.592 -2.083 RESID 117 (F): HA 4.094 4.094 4.054 0.040 RESID 117 (F): C 177.389 177.389 177.338 0.051 RESID 117 (F): CA 61.945 61.945 61.119 0.826 RESID 117 (F): CB 38.939 38.939 38.776 0.163 RESID 117 (F): H 8.419 8.419 7.340 1.079 RESID 118 (V): N 118.927 118.927 118.948 -0.021 RESID 118 (V): HA 3.510 3.510 3.621 -0.111 RESID 118 (V): C 177.452 177.452 177.909 -0.457 RESID 118 (V): CA 67.440 67.440 66.931 0.509 RESID 118 (V): CB 31.462 31.462 31.109 0.353 RESID 118 (V): H 8.509 8.509 7.979 0.530 RESID 119 (F): N 118.638 118.638 120.185 -1.547 RESID 119 (F): HA 4.040 4.040 4.009 0.031 RESID 119 (F): C 177.403 177.403 177.988 -0.585 RESID 119 (F): CA 62.603 62.603 62.567 0.036 RESID 119 (F): CB 39.145 39.145 38.175 0.971 RESID 119 (F): H 8.477 8.477 7.627 0.850 RESID 120 (V): N 118.660 118.660 118.924 -0.264 RESID 120 (V): HA 3.467 3.467 3.765 -0.298 RESID 120 (V): C 177.851 177.851 177.425 0.426 RESID 120 (V): CA 67.436 67.436 65.782 1.654 RESID 120 (V): CB 31.659 31.659 31.414 0.245 RESID 120 (V): H 8.705 8.705 7.795 0.910 RESID 121 (C): N 117.055 117.055 118.221 -1.166 RESID 121 (C): HA 3.902 3.902 4.203 -0.301 RESID 121 (C): C 177.629 177.629 177.215 0.414 RESID 121 (C): CA 64.339 64.339 62.289 2.050 RESID 121 (C): CB 26.789 26.789 26.568 0.221 RESID 121 (C): H 7.981 7.981 7.529 0.452 RESID 122 (V): N 120.422 120.422 122.363 -1.941 RESID 122 (V): HA 3.479 3.479 3.598 -0.119 RESID 122 (V): C 176.923 176.923 178.029 -1.106 RESID 122 (V): CA 67.261 67.261 66.530 0.731 RESID 122 (V): CB 32.126 32.126 31.843 0.283 RESID 122 (V): H 8.487 8.487 8.357 0.130 RESID 123 (F): N 117.927 117.927 119.055 -1.128 RESID 123 (F): HA 4.034 4.034 4.116 -0.082 RESID 123 (F): C 178.151 178.151 177.528 0.623 RESID 123 (F): CA 62.094 62.094 61.345 0.749 RESID 123 (F): CB 38.637 38.637 38.891 -0.253 RESID 123 (F): H 8.630 8.630 8.478 0.152 RESID 124 (G): N 106.539 106.539 106.427 0.112 RESID 124 (G): C 174.290 174.290 175.617 -1.327 RESID 124 (G): CA 47.551 47.551 47.193 0.358 RESID 124 (G): H 8.689 8.689 7.912 0.777 RESID 125 (T): N 117.059 117.059 117.165 -0.106 RESID 125 (T): HA 3.649 3.649 3.938 -0.289 RESID 125 (T): C 176.231 176.231 176.931 -0.700 RESID 125 (T): CA 67.989 67.989 66.319 1.670 RESID 125 (T): H 7.553 7.553 8.023 -0.470 RESID 126 (I): N 119.538 119.538 120.959 -1.421 RESID 126 (I): HA 3.648 3.648 3.797 -0.149 RESID 126 (I): C 177.976 177.976 178.283 -0.307 RESID 126 (I): CA 65.715 65.715 64.271 1.444 RESID 126 (I): CB 37.830 37.830 37.194 0.636 RESID 126 (I): H 8.003 8.003 8.061 -0.058 RESID 127 (G): N 105.404 105.404 108.682 -3.278 RESID 127 (G): C 174.597 174.597 175.752 -1.155 RESID 127 (G): CA 47.569 47.569 46.816 0.753 RESID 127 (G): H 8.438 8.438 7.654 0.784 RESID 128 (M): N 117.893 117.893 117.858 0.035 RESID 128 (M): HA 4.153 4.153 4.373 -0.220 RESID 128 (M): C 177.815 177.815 176.624 1.191 RESID 128 (M): CA 58.198 58.198 57.991 0.207 RESID 128 (M): CB 32.113 32.113 32.799 -0.686 RESID 128 (M): H 7.821 7.821 8.038 -0.217 RESID 129 (F): N 116.018 116.018 118.695 -2.677 RESID 129 (F): HA 4.134 4.134 4.364 -0.230 RESID 129 (F): C 175.863 175.863 175.671 0.192 RESID 129 (F): CA 59.815 59.815 59.981 -0.167 RESID 129 (F): CB 39.090 39.090 40.269 -1.179 RESID 129 (F): H 7.797 7.797 7.723 0.074 RESID 130 (L): N 115.806 115.806 117.747 -1.941 RESID 130 (L): HA 4.338 4.338 4.324 0.014 RESID 130 (L): C 177.219 177.219 177.398 -0.179 RESID 130 (L): CA 55.467 55.467 53.873 1.594 RESID 130 (L): CB 42.424 42.424 42.852 -0.428 RESID 130 (L): H 7.745 7.745 7.828 -0.083 RESID 131 (Q): N 118.630 118.630 119.786 -1.156 RESID 131 (Q): HA 4.104 4.104 4.131 -0.027 RESID 131 (Q): CA 60.319 60.319 58.021 2.298 RESID 131 (Q): CB 26.821 26.821 27.295 -0.474 RESID 131 (Q): H 7.808 7.808 7.494 0.314 RESID 132 (P): HA 4.373 4.373 4.379 -0.006 RESID 132 (P): C 177.739 177.739 176.869 0.870 RESID 132 (P): CA 65.383 65.383 62.407 2.976 RESID 132 (P): CB 31.526 31.526 32.319 -0.793 RESID 133 (L): N 115.632 115.632 118.110 -2.478 RESID 133 (L): HA 4.064 4.064 4.049 0.015 RESID 133 (L): C 176.918 176.918 176.793 0.125 RESID 133 (L): CA 56.401 56.401 57.097 -0.696 RESID 133 (L): CB 41.989 41.989 42.000 -0.011 RESID 133 (L): H 7.689 7.689 8.388 -0.699 RESID 134 (F): N 114.807 114.807 114.475 0.332 RESID 134 (F): HA 4.529 4.529 4.511 0.018 RESID 134 (F): C 175.245 175.245 174.369 0.876 RESID 134 (F): CA 57.738 57.738 58.794 -1.056 RESID 134 (F): CB 39.609 39.609 39.554 0.055 RESID 134 (F): H 7.679 7.679 7.493 0.186 RESID 135 (Q): N 118.318 118.318 118.462 -0.144 RESID 135 (Q): HA 4.315 4.315 4.396 -0.081 RESID 135 (Q): C 175.361 175.361 175.274 0.087 RESID 135 (Q): CA 56.107 56.107 55.910 0.197 RESID 135 (Q): CB 29.866 29.866 29.747 0.119 RESID 135 (Q): H 7.651 7.651 8.191 -0.540 RESID 136 (E): N 120.684 120.684 119.670 1.014 RESID 136 (E): HA 4.311 4.311 4.186 0.125 RESID 136 (E): C 175.153 175.153 175.381 -0.228 RESID 136 (E): CA 56.475 56.475 57.014 -0.539 RESID 136 (E): CB 30.232 30.232 28.710 1.522 RESID 136 (E): H 8.109 8.109 8.562 -0.453 N HA C CA CB H RESID 4 (E): -4.179 -0.394 0.375 1.039 -0.673 -0.414 RESID 5 (E): -1.561 -0.362 0.104 0.958 0.230 -0.468 RESID 6 (E): -0.699 -0.002 ----- -3.137 0.643 -0.403 RESID 7 (P): ----- -0.092 0.553 -0.048 -0.098 ----- RESID 8 (L): 1.606 -0.307 -0.521 1.159 1.068 0.107 RESID 9 (F): -1.072 -0.106 0.751 0.681 -0.507 0.222 RESID 10 (Y): -1.741 0.103 0.153 -0.788 0.230 0.675 RESID 11 (T): 1.486 -0.048 -0.579 0.945 0.027 0.242 RESID 12 (I): 0.295 -0.045 -1.425 -0.491 0.409 0.750 RESID 13 (N): -2.729 0.059 -1.158 0.089 1.344 0.321 RESID 14 (L): -3.956 -0.026 -0.479 -0.537 -1.047 0.013 RESID 15 (I): -1.544 -0.307 ----- 4.077 1.169 0.807 RESID 17 (P): ----- -0.280 -1.689 0.928 0.145 ----- RESID 18 (C): -4.879 -0.282 0.215 0.418 -0.374 -0.358 RESID 19 (V): 2.573 -0.216 -0.152 0.380 0.557 0.483 RESID 20 (L): 0.727 0.105 -1.621 0.248 1.067 0.675 RESID 21 (I): -1.631 0.131 -1.203 -0.583 0.154 -0.404 RESID 22 (T): 0.403 -0.075 -0.521 2.055 0.280 0.264 RESID 23 (S): -1.825 0.015 -1.515 2.369 0.131 -0.377 RESID 24 (L): -0.304 -0.069 -0.955 0.315 0.245 -0.504 RESID 25 (A): -1.867 -0.111 -1.603 0.954 0.092 0.648 RESID 26 (I): -3.873 0.109 -0.243 0.146 -0.135 -0.060 RESID 27 (L): -1.710 0.041 -0.597 0.023 0.680 -0.234 RESID 28 (V): -5.172 -0.063 -0.253 -0.497 0.357 0.544 RESID 29 (F): -0.514 -0.085 -0.932 -0.301 0.497 0.217 RESID 30 (Y): -2.153 -0.279 -0.630 -1.248 -0.268 0.311 RESID 31 (L): 0.417 -0.355 ----- 1.544 -0.792 -0.434 RESID 32 (P): ----- ----- 0.109 ----- ----- ----- RESID 33 (S): -5.458 -0.270 -0.529 2.703 ----- 0.136 RESID 34 (D): -0.784 -0.278 -0.460 0.401 0.404 -0.492 RESID 35 (C): -3.251 -0.355 0.462 2.015 -0.973 -0.244 RESID 36 (G): -0.100 ----- -0.514 1.451 ----- 0.351 RESID 37 (E): 1.734 0.117 -1.399 -0.236 0.207 -0.307 RESID 38 (K): 5.179 0.216 -1.101 -0.630 -0.133 -0.121 RESID 39 (M): -0.947 -0.111 0.710 0.018 -0.355 0.631 RESID 40 (T): 0.260 -0.225 -0.804 0.481 ----- 0.723 RESID 41 (L): -1.747 -0.076 -0.463 0.746 ----- 0.013 RESID 42 (C): -1.292 -0.096 -0.499 1.571 -0.164 0.380 RESID 43 (I): -1.822 -0.128 -1.014 0.714 0.916 0.728 RESID 44 (S): -0.559 -0.071 -0.618 0.918 -0.169 0.548 RESID 45 (V): -1.257 -0.198 -0.397 0.563 0.191 -0.147 RESID 46 (L): -0.370 -0.072 1.519 0.560 0.097 0.506 RESID 47 (L): 1.267 0.014 -0.564 0.710 0.251 1.249 RESID 48 (A): -0.626 -0.018 -0.778 0.579 0.102 0.819 RESID 49 (L): -2.205 -0.277 -1.416 0.259 0.816 0.707 RESID 50 (T): 0.413 -0.298 -0.742 2.758 ----- 0.390 RESID 51 (V): -2.009 -0.096 -0.657 1.285 0.711 0.678 RESID 52 (F): 0.533 -0.025 -1.387 -0.484 1.439 0.750 RESID 53 (L): -2.762 -0.185 0.080 -0.385 0.718 1.001 RESID 54 (L): 0.790 0.098 -0.250 0.258 0.486 0.673 RESID 55 (L): -2.405 0.027 -0.465 -0.979 -0.272 0.395 RESID 56 (I): -0.589 -0.294 -0.844 0.014 -0.398 0.294 RESID 57 (S): 0.390 -0.038 -0.611 -0.257 0.148 -0.481 RESID 58 (K): -1.627 -0.113 -0.030 -1.376 -1.925 0.012 RESID 59 (I): -3.822 -0.282 0.137 3.893 -2.202 0.048 RESID 60 (V): -4.855 0.242 ----- -0.542 1.845 -0.680 RESID 61 (P): ----- -0.262 ----- -0.042 0.051 ----- RESID 62 (P): ----- 0.082 -0.186 -1.784 0.386 ----- RESID 63 (T): 3.599 0.206 -0.043 -2.217 1.154 -0.014 RESID 64 (S): -2.053 -0.324 0.750 -0.271 0.002 0.694 RESID 65 (S): -4.708 -0.008 -0.515 -1.079 -0.055 -0.318 RESID 66 (D): 1.977 -0.170 0.063 0.192 0.087 -0.366 RESID 67 (S): 0.501 -0.185 ----- -0.226 -1.129 0.499 RESID 68 (P): ----- -0.160 0.263 0.505 -0.445 ----- RESID 69 (S): -3.487 -0.189 -1.150 -1.350 -1.134 -0.013 RESID 70 (V): -5.399 -0.090 0.653 2.100 0.330 0.423 RESID 71 (G): 0.301 ----- -0.166 0.853 ----- 0.080 RESID 72 (E): -1.749 -0.053 -0.217 0.624 0.426 0.477 RESID 73 (Y): -0.227 -0.161 1.246 1.048 0.944 0.785 RESID 74 (L): 1.307 0.117 -0.238 0.744 0.386 0.899 RESID 75 (M): 0.299 0.007 -0.710 -0.792 -0.291 0.219 RESID 76 (F): -0.300 -0.147 -0.588 0.241 0.434 0.476 RESID 77 (T): -1.878 -0.359 -0.711 0.933 -0.752 -0.119 RESID 78 (M): -1.492 -0.087 0.914 -0.050 0.038 0.003 RESID 79 (V): 1.619 -0.201 -1.154 0.529 0.423 0.254 RESID 80 (L): 0.430 -0.199 0.475 0.802 1.000 0.567 RESID 81 (V): 0.802 -0.324 -0.653 0.090 0.402 0.296 RESID 82 (T): -0.386 -0.313 -0.034 1.533 -0.305 0.205 RESID 83 (F): -0.821 -0.157 0.734 0.390 -0.048 0.913 RESID 84 (S): 1.519 -0.363 -0.684 1.750 -0.541 0.603 RESID 85 (I): 0.773 -0.236 -0.283 1.371 1.254 0.459 RESID 86 (V): -2.560 -0.155 -0.236 -0.146 0.301 0.704 RESID 87 (T): 1.067 -0.296 -0.499 0.234 ----- 0.362 RESID 88 (S): -2.408 -0.139 -1.307 0.529 -0.336 -0.611 RESID 89 (V): -3.578 -0.292 ----- 2.410 ----- 0.511 RESID 90 (C): -1.948 0.066 -1.122 -0.699 0.021 -0.175 RESID 91 (V): -1.253 -0.326 -1.210 -1.052 0.134 0.343 RESID 92 (L): 0.104 0.142 -1.162 -0.718 -0.583 0.392 RESID 93 (N): 0.169 0.031 0.405 -1.230 0.207 -0.107 RESID 94 (V): -5.460 -0.335 1.322 1.466 -1.483 -0.305 RESID 95 (H): -2.118 -0.271 -0.491 -0.519 -2.761 -0.123 RESID 96 (H): 1.458 0.270 ----- -2.038 -0.302 -0.401 RESID 97 (R): ----- -0.178 0.428 -0.584 -0.032 ----- RESID 98 (S): 3.055 -0.095 ----- 0.848 -1.439 0.051 RESID 99 (P): ----- -0.081 0.343 -0.423 -0.293 ----- RESID 100 (E): 3.742 -0.154 1.056 0.571 -1.518 0.586 RESID 101 (T): -0.809 -0.023 0.202 -0.604 0.304 -0.280 RESID 102 (H): 1.735 0.157 0.069 0.145 -2.856 -0.346 RESID 103 (T): -0.816 -0.131 0.744 -0.291 0.672 0.002 RESID 104 (G): 1.887 ----- 1.380 -0.087 ----- 0.649 RESID 105 (G): -0.122 ----- 0.413 0.107 ----- -0.243 RESID 106 (G): -0.888 ----- 1.647 1.087 ----- 0.321 RESID 107 (G): 1.477 ----- 0.777 -0.324 ----- -0.189 RESID 108 (G): 1.321 ----- -0.355 0.929 ----- 0.050 RESID 109 (I): -1.255 0.125 -0.209 -0.940 0.296 -0.009 RESID 110 (D): 2.497 -0.226 -1.270 -0.766 0.296 -0.255 RESID 111 (R): -0.996 -0.173 -1.267 0.047 0.036 -0.145 RESID 112 (L): -1.720 -0.070 -0.241 -0.218 -0.077 -0.788 RESID 113 (F): -2.668 -0.121 -0.275 1.631 -0.094 0.503 RESID 114 (L): -1.799 0.053 0.086 -0.468 0.069 0.330 RESID 115 (W): -3.411 -0.017 0.052 -1.151 -0.379 -0.190 RESID 116 (I): 2.436 0.224 0.029 1.644 0.810 0.808 RESID 117 (F): -2.083 0.040 0.051 0.826 0.163 1.079 RESID 118 (V): -0.021 -0.111 -0.457 0.509 0.353 0.530 RESID 119 (F): -1.547 0.031 -0.585 0.036 0.971 0.850 RESID 120 (V): -0.264 -0.298 0.426 1.654 0.245 0.910 RESID 121 (C): -1.166 -0.301 0.414 2.050 0.221 0.452 RESID 122 (V): -1.941 -0.119 -1.106 0.731 0.283 0.130 RESID 123 (F): -1.128 -0.082 0.623 0.749 -0.253 0.152 RESID 124 (G): 0.112 ----- -1.327 0.358 ----- 0.777 RESID 125 (T): -0.106 -0.289 -0.700 1.670 ----- -0.470 RESID 126 (I): -1.421 -0.149 -0.307 1.444 0.636 -0.058 RESID 127 (G): -3.278 ----- -1.155 0.753 ----- 0.784 RESID 128 (M): 0.035 -0.220 1.191 0.207 -0.686 -0.217 RESID 129 (F): -2.677 -0.230 0.192 -0.167 -1.179 0.074 RESID 130 (L): -1.941 0.014 -0.179 1.594 -0.428 -0.083 RESID 131 (Q): -1.156 -0.027 ----- 2.298 -0.474 0.314 RESID 132 (P): ----- -0.006 0.870 2.976 -0.793 ----- RESID 133 (L): -2.478 0.015 0.125 -0.696 -0.011 -0.699 RESID 134 (F): 0.332 0.018 0.876 -1.056 0.055 0.186 RESID 135 (Q): -0.144 -0.081 0.087 0.197 0.119 -0.540 RESID 136 (E): 1.014 0.125 -0.228 -0.539 1.522 -0.453 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 124 Average Difference: 0.837 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 133 Average Difference: 0.098 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 123 Average Difference: 0.239 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 132 Average Difference: -0.379 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 116 Average Difference: -0.014 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 124 Average Difference: -0.191 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 122.701 1.955 RESID 3 (A): HA 4.206 4.206 4.568 -0.362 RESID 3 (A): C 178.133 178.133 176.904 1.229 RESID 3 (A): CA 53.685 53.685 51.977 1.708 RESID 3 (A): CB 19.083 19.083 19.724 -0.640 RESID 3 (A): H 8.402 8.402 8.011 0.391 RESID 4 (E): N 117.439 117.439 119.775 -2.336 RESID 4 (E): HA 4.129 4.129 4.554 -0.425 RESID 4 (E): C 176.534 176.534 176.205 0.329 RESID 4 (E): CA 57.424 57.424 56.628 0.796 RESID 4 (E): CB 29.884 29.884 29.806 0.078 RESID 4 (E): H 8.219 8.219 8.247 -0.028 RESID 5 (E): N 118.815 118.815 118.849 -0.034 RESID 5 (E): HA 4.211 4.211 4.448 -0.237 RESID 5 (E): C 176.604 176.604 177.061 -0.457 RESID 5 (E): CA 56.951 56.951 56.435 0.516 RESID 5 (E): CB 29.962 29.962 29.890 0.072 RESID 5 (E): H 7.992 7.992 8.517 -0.525 RESID 6 (E): N 121.446 121.446 122.475 -1.029 RESID 6 (E): HA 4.184 4.184 4.059 0.125 RESID 6 (E): CA 57.421 57.421 60.519 -3.098 RESID 6 (E): CB 28.983 28.983 28.223 0.760 RESID 6 (E): H 8.148 8.148 8.597 -0.449 RESID 7 (P): HA 4.263 4.263 4.439 -0.176 RESID 7 (P): C 178.717 178.717 178.108 0.609 RESID 7 (P): CA 65.529 65.529 64.981 0.548 RESID 7 (P): CB 31.323 31.323 31.184 0.139 RESID 8 (L): N 119.642 119.642 117.853 1.789 RESID 8 (L): HA 3.952 3.952 4.314 -0.362 RESID 8 (L): C 177.905 177.905 177.878 0.027 RESID 8 (L): CA 57.931 57.931 56.241 1.690 RESID 8 (L): CB 41.773 41.773 40.947 0.826 RESID 8 (L): H 8.222 8.222 8.120 0.102 RESID 9 (F): N 118.625 118.625 117.707 0.918 RESID 9 (F): HA 4.172 4.172 4.250 -0.078 RESID 9 (F): C 177.620 177.620 177.075 0.545 RESID 9 (F): CA 61.072 61.072 60.635 0.437 RESID 9 (F): CB 38.838 38.838 38.976 -0.138 RESID 9 (F): H 8.071 8.071 7.887 0.184 RESID 10 (Y): N 117.829 117.829 120.923 -3.094 RESID 10 (Y): HA 4.190 4.190 4.166 0.024 RESID 10 (Y): C 177.743 177.743 177.368 0.375 RESID 10 (Y): CA 61.209 61.209 61.279 -0.070 RESID 10 (Y): CB 38.715 38.715 38.468 0.247 RESID 10 (Y): H 8.204 8.204 7.645 0.559 RESID 11 (T): N 115.545 115.545 114.318 1.227 RESID 11 (T): HA 3.875 3.875 3.185 0.690 RESID 11 (T): C 175.937 175.937 176.204 -0.267 RESID 11 (T): CA 67.187 67.187 65.147 2.040 RESID 11 (T): CB 68.579 68.579 68.147 0.432 RESID 11 (T): H 7.934 7.934 7.426 0.508 RESID 12 (I): N 120.096 120.096 120.838 -0.742 RESID 12 (I): HA 3.682 3.682 3.488 0.194 RESID 12 (I): C 175.863 175.863 177.575 -1.712 RESID 12 (I): CA 64.821 64.821 65.058 -0.237 RESID 12 (I): CB 37.956 37.956 37.483 0.473 RESID 12 (I): H 8.172 8.172 7.269 0.903 RESID 13 (N): N 114.444 114.444 116.465 -2.021 RESID 13 (N): HA 4.393 4.393 4.517 -0.124 RESID 13 (N): C 174.880 174.880 176.316 -1.436 RESID 13 (N): CA 55.257 55.257 55.593 -0.336 RESID 13 (N): CB 39.546 39.546 38.507 1.039 RESID 13 (N): H 7.731 7.731 7.680 0.051 RESID 14 (L): N 115.306 115.306 118.839 -3.533 RESID 14 (L): HA 4.346 4.346 4.264 0.082 RESID 14 (L): C 177.427 177.427 177.835 -0.408 RESID 14 (L): CA 56.370 56.370 55.740 0.630 RESID 14 (L): CB 41.766 41.766 41.762 0.004 RESID 14 (L): H 7.381 7.381 7.244 0.137 RESID 15 (I): N 117.935 117.935 120.391 -2.456 RESID 15 (I): HA 3.598 3.598 3.644 -0.046 RESID 15 (I): CA 65.452 65.452 64.983 0.469 RESID 15 (I): CB 37.681 37.681 38.108 -0.427 RESID 15 (I): H 8.135 8.135 7.324 0.811 RESID 17 (P): HA 4.046 4.046 4.340 -0.294 RESID 17 (P): C 177.518 177.518 178.573 -1.055 RESID 17 (P): CA 66.645 66.645 65.715 0.930 RESID 17 (P): CB 30.966 30.966 30.939 0.027 RESID 18 (C): N 113.411 113.411 118.075 -4.664 RESID 18 (C): HA 3.951 3.951 4.009 -0.058 RESID 18 (C): C 177.617 177.617 176.894 0.723 RESID 18 (C): CA 64.488 64.488 63.182 1.306 RESID 18 (C): CB 26.768 26.768 27.648 -0.880 RESID 18 (C): H 7.338 7.338 7.425 -0.087 RESID 19 (V): N 121.720 121.720 120.246 1.474 RESID 19 (V): HA 3.521 3.521 3.590 -0.069 RESID 19 (V): C 178.069 178.069 178.283 -0.214 RESID 19 (V): CA 67.065 67.065 66.205 0.860 RESID 19 (V): CB 31.752 31.752 31.646 0.106 RESID 19 (V): H 8.587 8.587 7.793 0.794 RESID 20 (L): N 121.731 121.731 120.738 0.993 RESID 20 (L): HA 4.021 4.021 3.878 0.143 RESID 20 (L): C 177.989 177.989 179.009 -1.020 RESID 20 (L): CA 58.649 58.649 58.029 0.620 RESID 20 (L): CB 41.934 41.934 41.908 0.026 RESID 20 (L): H 8.344 8.344 7.366 0.978 RESID 21 (I): N 117.403 117.403 118.838 -1.435 RESID 21 (I): HA 3.669 3.669 3.602 0.067 RESID 21 (I): C 176.947 176.947 177.927 -0.980 RESID 21 (I): CA 65.356 65.356 65.782 -0.426 RESID 21 (I): CB 37.918 37.918 37.847 0.071 RESID 21 (I): H 8.371 8.371 8.597 -0.226 RESID 22 (T): N 115.544 115.544 114.919 0.625 RESID 22 (T): HA 3.681 3.681 3.982 -0.301 RESID 22 (T): C 176.073 176.073 176.865 -0.792 RESID 22 (T): CA 68.152 68.152 66.463 1.689 RESID 22 (T): CB 68.428 68.428 68.057 0.371 RESID 22 (T): H 7.829 7.829 7.643 0.186 RESID 23 (S): N 116.192 116.192 118.058 -1.866 RESID 23 (S): HA 4.023 4.023 4.073 -0.050 RESID 23 (S): C 175.279 175.279 176.687 -1.408 RESID 23 (S): CA 63.884 63.884 61.645 2.239 RESID 23 (S): CB 62.971 62.971 62.833 0.138 RESID 23 (S): H 8.069 8.069 7.774 0.295 RESID 24 (L): N 120.855 120.855 122.434 -1.579 RESID 24 (L): HA 3.981 3.981 3.910 0.071 RESID 24 (L): C 177.542 177.542 178.957 -1.415 RESID 24 (L): CA 58.036 58.036 57.907 0.129 RESID 24 (L): CB 41.941 41.941 41.263 0.678 RESID 24 (L): H 7.858 7.858 7.679 0.179 RESID 25 (A): N 119.507 119.507 121.628 -2.121 RESID 25 (A): HA 3.940 3.940 4.095 -0.155 RESID 25 (A): C 177.915 177.915 179.993 -2.078 RESID 25 (A): CA 55.612 55.612 55.190 0.422 RESID 25 (A): CB 18.251 18.251 18.257 -0.006 RESID 25 (A): H 8.141 8.141 7.568 0.573 RESID 26 (I): N 115.689 115.689 118.568 -2.879 RESID 26 (I): HA 3.798 3.798 3.694 0.104 RESID 26 (I): C 177.729 177.729 178.196 -0.467 RESID 26 (I): CA 65.340 65.340 64.993 0.347 RESID 26 (I): CB 37.830 37.830 37.880 -0.050 RESID 26 (I): H 8.012 8.012 7.666 0.346 RESID 27 (L): N 118.567 118.567 120.905 -2.338 RESID 27 (L): HA 4.006 4.006 3.993 0.013 RESID 27 (L): C 178.364 178.364 178.828 -0.464 RESID 27 (L): CA 58.737 58.737 58.959 -0.222 RESID 27 (L): CB 41.837 41.837 42.045 -0.208 RESID 27 (L): H 8.045 8.045 8.032 0.013 RESID 28 (V): N 113.720 113.720 118.615 -4.895 RESID 28 (V): HA 3.575 3.575 3.632 -0.057 RESID 28 (V): C 177.809 177.809 177.840 -0.031 RESID 28 (V): CA 66.013 66.013 66.591 -0.578 RESID 28 (V): CB 32.050 32.050 31.881 0.169 RESID 28 (V): H 8.008 8.008 7.905 0.103 RESID 29 (F): N 115.458 115.458 115.771 -0.313 RESID 29 (F): HA 4.209 4.209 4.329 -0.120 RESID 29 (F): C 176.366 176.366 176.663 -0.297 RESID 29 (F): CA 60.858 60.858 60.435 0.423 RESID 29 (F): CB 39.597 39.597 39.491 0.106 RESID 29 (F): H 7.915 7.915 7.739 0.176 RESID 30 (Y): N 115.649 115.649 117.682 -2.033 RESID 30 (Y): HA 4.241 4.241 4.548 -0.307 RESID 30 (Y): C 175.388 175.388 175.660 -0.272 RESID 30 (Y): CA 59.386 59.386 59.873 -0.487 RESID 30 (Y): CB 39.640 39.640 40.103 -0.463 RESID 30 (Y): H 8.002 8.002 7.674 0.328 RESID 31 (L): N 121.144 121.144 120.920 0.224 RESID 31 (L): HA 4.448 4.448 4.816 -0.368 RESID 31 (L): CA 54.149 54.149 52.495 1.654 RESID 31 (L): CB 42.336 42.336 43.256 -0.920 RESID 31 (L): H 7.514 7.514 7.874 -0.360 RESID 32 (P): C 176.530 176.530 176.381 0.149 RESID 33 (S): N 115.448 115.448 117.201 -1.753 RESID 33 (S): HA 4.317 4.317 4.553 -0.236 RESID 33 (S): C 174.174 174.174 173.640 0.534 RESID 33 (S): CA 59.954 59.954 56.812 3.142 RESID 33 (S): H 8.370 8.370 7.887 0.483 RESID 34 (D): N 119.694 119.694 120.850 -1.156 RESID 34 (D): HA 4.585 4.585 4.919 -0.334 RESID 34 (D): C 175.971 175.971 175.917 0.054 RESID 34 (D): CA 54.442 54.442 53.686 0.756 RESID 34 (D): CB 41.240 41.240 39.416 1.824 RESID 34 (D): H 8.209 8.209 8.720 -0.511 RESID 35 (C): N 114.872 114.872 118.853 -3.981 RESID 35 (C): HA 4.203 4.203 4.626 -0.423 RESID 35 (C): C 175.147 175.147 175.420 -0.273 RESID 35 (C): CA 61.121 61.121 59.264 1.857 RESID 35 (C): CB 27.886 27.886 29.118 -1.232 RESID 35 (C): H 7.750 7.750 8.019 -0.269 RESID 36 (G): N 110.059 110.059 109.454 0.605 RESID 36 (G): C 174.391 174.391 175.026 -0.635 RESID 36 (G): CA 46.287 46.287 45.421 0.866 RESID 36 (G): H 8.357 8.357 8.266 0.091 RESID 37 (E): N 121.785 121.785 120.478 1.307 RESID 37 (E): HA 4.066 4.066 3.960 0.106 RESID 37 (E): C 176.536 176.536 177.953 -1.417 RESID 37 (E): CA 58.526 58.526 59.212 -0.685 RESID 37 (E): CB 29.730 29.730 29.644 0.086 RESID 37 (E): H 8.359 8.359 8.604 -0.245 RESID 38 (K): N 123.927 123.927 119.304 4.623 RESID 38 (K): HA 4.123 4.123 3.945 0.178 RESID 38 (K): C 177.544 177.544 179.059 -1.515 RESID 38 (K): CA 58.569 58.569 59.999 -1.430 RESID 38 (K): CB 31.677 31.677 31.985 -0.308 RESID 38 (K): H 8.226 8.226 8.605 -0.379 RESID 39 (M): N 117.932 117.932 116.606 1.326 RESID 39 (M): HA 4.135 4.135 4.204 -0.069 RESID 39 (M): C 178.602 178.602 178.549 0.053 RESID 39 (M): CA 58.851 58.851 58.899 -0.048 RESID 39 (M): CB 32.220 32.220 32.333 -0.113 RESID 39 (M): H 8.262 8.262 8.017 0.245 RESID 40 (T): N 117.201 117.201 117.043 0.158 RESID 40 (T): HA 3.673 3.673 3.940 -0.267 RESID 40 (T): C 175.927 175.927 176.786 -0.859 RESID 40 (T): CA 67.352 67.352 66.364 0.988 RESID 40 (T): H 8.341 8.341 7.770 0.571 RESID 41 (L): N 120.040 120.040 122.607 -2.567 RESID 41 (L): HA 4.052 4.052 4.119 -0.067 RESID 41 (L): C 177.809 177.809 178.312 -0.503 RESID 41 (L): CA 58.387 58.387 58.086 0.301 RESID 41 (L): H 8.181 8.181 8.583 -0.402 RESID 42 (C): N 117.556 117.556 118.020 -0.464 RESID 42 (C): HA 3.952 3.952 4.136 -0.184 RESID 42 (C): C 176.460 176.460 177.421 -0.961 RESID 42 (C): CA 64.496 64.496 62.660 1.836 RESID 42 (C): CB 26.833 26.833 26.416 0.417 RESID 42 (C): H 7.949 7.949 7.658 0.291 RESID 43 (I): N 117.336 117.336 120.355 -3.019 RESID 43 (I): HA 3.629 3.629 3.743 -0.114 RESID 43 (I): C 177.256 177.256 178.008 -0.752 RESID 43 (I): CA 65.075 65.075 64.800 0.275 RESID 43 (I): CB 37.944 37.944 37.856 0.088 RESID 43 (I): H 8.347 8.347 7.594 0.753 RESID 44 (S): N 116.243 116.243 116.957 -0.714 RESID 44 (S): HA 4.083 4.083 4.273 -0.190 RESID 44 (S): C 176.305 176.305 176.670 -0.365 RESID 44 (S): CA 63.348 63.348 62.452 0.896 RESID 44 (S): CB 62.954 62.954 63.373 -0.419 RESID 44 (S): H 8.064 8.064 7.796 0.268 RESID 45 (V): N 120.333 120.333 121.729 -1.396 RESID 45 (V): HA 3.516 3.516 3.900 -0.384 RESID 45 (V): C 177.247 177.247 177.531 -0.284 RESID 45 (V): CA 66.938 66.938 65.236 1.702 RESID 45 (V): CB 31.760 31.760 31.459 0.301 RESID 45 (V): H 8.036 8.036 8.056 -0.020 RESID 46 (L): N 119.430 119.430 121.103 -1.673 RESID 46 (L): HA 3.948 3.948 4.135 -0.187 RESID 46 (L): C 180.032 180.032 178.217 1.815 RESID 46 (L): CA 58.526 58.526 57.991 0.535 RESID 46 (L): CB 41.985 41.985 41.873 0.112 RESID 46 (L): H 7.959 7.959 7.304 0.655 RESID 47 (L): N 121.110 121.110 120.156 0.954 RESID 47 (L): HA 3.998 3.998 3.860 0.138 RESID 47 (L): C 177.985 177.985 178.587 -0.602 RESID 47 (L): CA 58.439 58.439 58.587 -0.147 RESID 47 (L): CB 42.046 42.046 41.863 0.183 RESID 47 (L): H 8.695 8.695 7.808 0.887 RESID 48 (A): N 121.251 121.251 120.993 0.258 RESID 48 (A): HA 3.845 3.845 3.857 -0.012 RESID 48 (A): C 178.834 178.834 179.662 -0.828 RESID 48 (A): CA 55.709 55.709 55.172 0.537 RESID 48 (A): CB 18.133 18.133 18.121 0.012 RESID 48 (A): H 8.272 8.272 7.821 0.451 RESID 49 (L): N 116.290 116.290 118.883 -2.593 RESID 49 (L): HA 3.997 3.997 4.270 -0.273 RESID 49 (L): C 178.068 178.068 179.413 -1.345 RESID 49 (L): CA 58.308 58.308 58.113 0.195 RESID 49 (L): CB 41.946 41.946 41.097 0.849 RESID 49 (L): H 8.526 8.526 7.630 0.896 RESID 50 (T): N 115.495 115.495 115.060 0.435 RESID 50 (T): HA 3.692 3.692 4.075 -0.383 RESID 50 (T): C 176.061 176.061 177.262 -1.201 RESID 50 (T): CA 68.786 68.786 66.508 2.278 RESID 50 (T): H 7.996 7.996 7.890 0.106 RESID 51 (V): N 119.977 119.977 121.723 -1.746 RESID 51 (V): HA 3.496 3.496 3.698 -0.202 RESID 51 (V): C 177.063 177.063 178.101 -1.038 RESID 51 (V): CA 67.363 67.363 66.388 0.975 RESID 51 (V): CB 31.618 31.618 30.947 0.671 RESID 51 (V): H 8.145 8.145 7.995 0.150 RESID 52 (F): N 118.836 118.836 119.841 -1.005 RESID 52 (F): HA 4.102 4.102 4.279 -0.177 RESID 52 (F): C 176.721 176.721 177.766 -1.045 RESID 52 (F): CA 61.639 61.639 62.209 -0.570 RESID 52 (F): CB 39.329 39.329 38.393 0.936 RESID 52 (F): H 8.354 8.354 7.857 0.497 RESID 53 (L): N 117.271 117.271 120.949 -3.678 RESID 53 (L): HA 3.872 3.872 3.895 -0.023 RESID 53 (L): C 179.184 179.184 178.747 0.437 RESID 53 (L): CA 57.857 57.857 58.723 -0.866 RESID 53 (L): CB 41.995 41.995 42.092 -0.097 RESID 53 (L): H 8.438 8.438 7.719 0.719 RESID 54 (L): N 119.310 119.310 118.499 0.811 RESID 54 (L): HA 4.007 4.007 3.965 0.042 RESID 54 (L): C 179.224 179.224 178.819 0.405 RESID 54 (L): CA 58.088 58.088 58.046 0.042 RESID 54 (L): CB 42.029 42.029 41.686 0.343 RESID 54 (L): H 8.147 8.147 7.546 0.601 RESID 55 (L): N 118.400 118.400 120.106 -1.706 RESID 55 (L): HA 4.100 4.100 3.901 0.199 RESID 55 (L): C 178.974 178.974 178.896 0.078 RESID 55 (L): CA 57.861 57.861 58.512 -0.651 RESID 55 (L): CB 41.972 41.972 42.133 -0.161 RESID 55 (L): H 8.096 8.096 7.391 0.705 RESID 56 (I): N 115.919 115.919 116.569 -0.650 RESID 56 (I): HA 3.856 3.856 3.898 -0.042 RESID 56 (I): C 176.763 176.763 178.262 -1.499 RESID 56 (I): CA 63.511 63.511 63.866 -0.355 RESID 56 (I): CB 37.689 37.689 37.415 0.274 RESID 56 (I): H 8.028 8.028 7.744 0.284 RESID 57 (S): N 114.862 114.862 115.562 -0.700 RESID 57 (S): HA 4.178 4.178 4.187 -0.009 RESID 57 (S): C 175.258 175.258 176.196 -0.938 RESID 57 (S): CA 60.946 60.946 61.510 -0.564 RESID 57 (S): CB 63.558 63.558 63.032 0.526 RESID 57 (S): H 7.689 7.689 8.414 -0.725 RESID 58 (K): N 118.080 118.080 117.375 0.705 RESID 58 (K): HA 4.287 4.287 4.387 -0.100 RESID 58 (K): C 176.668 176.668 177.376 -0.708 RESID 58 (K): CA 56.107 56.107 57.428 -1.321 RESID 58 (K): CB 32.064 32.064 33.368 -1.304 RESID 58 (K): H 7.595 7.595 7.562 0.033 RESID 59 (I): N 116.926 116.926 122.686 -5.760 RESID 59 (I): HA 4.034 4.034 4.305 -0.271 RESID 59 (I): C 175.226 175.226 175.266 -0.040 RESID 59 (I): CA 62.384 62.384 59.775 2.609 RESID 59 (I): CB 38.073 38.073 37.526 0.547 RESID 59 (I): H 7.706 7.706 7.350 0.356 RESID 60 (V): N 119.235 119.235 120.453 -1.218 RESID 60 (V): HA 4.326 4.326 4.039 0.287 RESID 60 (V): CA 59.747 59.747 60.729 -0.982 RESID 60 (V): CB 32.266 32.266 30.850 1.416 RESID 60 (V): H 7.586 7.586 7.672 -0.086 RESID 61 (P): HA 4.644 4.644 4.628 0.016 RESID 61 (P): CA 61.521 61.521 61.236 0.285 RESID 61 (P): CB 31.136 31.136 31.258 -0.122 RESID 62 (P): HA 4.491 4.491 4.388 0.103 RESID 62 (P): C 176.912 176.912 176.516 0.396 RESID 62 (P): CA 63.243 63.243 64.185 -0.942 RESID 62 (P): CB 31.878 31.878 31.961 -0.083 RESID 63 (T): N 111.607 111.607 115.533 -3.926 RESID 63 (T): HA 4.447 4.447 4.567 -0.120 RESID 63 (T): C 174.725 174.725 172.970 1.755 RESID 63 (T): CA 61.245 61.245 60.917 0.328 RESID 63 (T): CB 69.807 69.807 68.893 0.914 RESID 63 (T): H 7.915 7.915 8.125 -0.210 RESID 64 (S): N 116.516 116.516 122.363 -5.847 RESID 64 (S): HA 4.411 4.411 4.880 -0.469 RESID 64 (S): C 174.580 174.580 174.114 0.466 RESID 64 (S): CA 58.608 58.608 57.839 0.769 RESID 64 (S): CB 63.742 63.742 64.131 -0.389 RESID 64 (S): H 8.127 8.127 8.563 -0.436 RESID 65 (S): N 116.921 116.921 120.319 -3.398 RESID 65 (S): HA 4.453 4.453 4.536 -0.083 RESID 65 (S): C 174.100 174.100 174.436 -0.336 RESID 65 (S): CA 58.584 58.584 59.229 -0.645 RESID 65 (S): CB 63.668 63.668 63.591 0.077 RESID 65 (S): H 8.169 8.169 8.410 -0.241 RESID 66 (D): N 120.478 120.478 120.935 -0.457 RESID 66 (D): HA 4.624 4.624 4.744 -0.120 RESID 66 (D): C 175.730 175.730 176.056 -0.326 RESID 66 (D): CA 54.245 54.245 54.620 -0.375 RESID 66 (D): CB 41.195 41.195 41.455 -0.260 RESID 66 (D): H 8.154 8.154 8.105 0.049 RESID 67 (S): N 115.159 115.159 116.344 -1.185 RESID 67 (S): HA 4.528 4.528 4.848 -0.320 RESID 67 (S): CA 56.493 56.493 55.248 1.245 RESID 67 (S): CB 63.604 63.604 63.633 -0.028 RESID 67 (S): H 7.930 7.930 8.050 -0.120 RESID 68 (P): HA 4.395 4.395 4.852 -0.457 RESID 68 (P): C 176.652 176.652 177.840 -1.188 RESID 68 (P): CA 63.593 63.593 62.414 1.179 RESID 68 (P): CB 31.352 31.352 32.882 -1.530 RESID 69 (S): N 115.859 115.859 117.797 -1.938 RESID 69 (S): HA 4.436 4.436 4.061 0.375 RESID 69 (S): C 174.611 174.611 176.538 -1.927 RESID 69 (S): CA 58.264 58.264 61.499 -3.235 RESID 69 (S): CB 63.919 63.919 62.719 1.200 RESID 69 (S): H 8.256 8.256 8.838 -0.582 RESID 70 (V): N 117.241 117.241 121.550 -4.309 RESID 70 (V): HA 3.802 3.802 4.073 -0.271 RESID 70 (V): C 177.772 177.772 178.116 -0.344 RESID 70 (V): CA 66.644 66.644 65.070 1.574 RESID 70 (V): CB 31.896 31.896 31.108 0.788 RESID 70 (V): H 8.211 8.211 8.426 -0.215 RESID 71 (G): N 106.999 106.999 107.015 -0.016 RESID 71 (G): C 175.551 175.551 175.749 -0.198 RESID 71 (G): CA 47.245 47.245 46.464 0.781 RESID 71 (G): H 8.566 8.566 7.314 1.252 RESID 72 (E): N 121.376 121.376 123.980 -2.604 RESID 72 (E): HA 3.889 3.889 3.856 0.033 RESID 72 (E): C 178.495 178.495 178.904 -0.409 RESID 72 (E): CA 60.118 60.118 59.777 0.341 RESID 72 (E): CB 29.590 29.590 29.596 -0.006 RESID 72 (E): H 7.919 7.919 8.073 -0.154 RESID 73 (Y): N 117.643 117.643 116.561 1.082 RESID 73 (Y): HA 4.062 4.062 4.255 -0.193 RESID 73 (Y): C 179.921 179.921 178.343 1.578 RESID 73 (Y): CA 62.130 62.130 60.992 1.138 RESID 73 (Y): CB 38.917 38.917 37.966 0.951 RESID 73 (Y): H 8.095 8.095 7.704 0.391 RESID 74 (L): N 121.712 121.712 121.258 0.454 RESID 74 (L): HA 4.063 4.063 4.015 0.048 RESID 74 (L): C 178.385 178.385 178.487 -0.102 RESID 74 (L): CA 58.474 58.474 57.558 0.916 RESID 74 (L): CB 41.938 41.938 41.826 0.112 RESID 74 (L): H 8.615 8.615 7.579 1.036 RESID 75 (M): N 119.087 119.087 119.522 -0.435 RESID 75 (M): HA 4.056 4.056 4.042 0.014 RESID 75 (M): C 177.851 177.851 178.148 -0.297 RESID 75 (M): CA 59.166 59.166 59.356 -0.190 RESID 75 (M): CB 32.093 32.093 32.435 -0.342 RESID 75 (M): H 8.362 8.362 8.553 -0.191 RESID 76 (F): N 117.788 117.788 118.065 -0.277 RESID 76 (F): HA 4.105 4.105 4.244 -0.139 RESID 76 (F): C 177.305 177.305 177.146 0.159 RESID 76 (F): CA 61.376 61.376 61.043 0.333 RESID 76 (F): CB 38.961 38.961 38.951 0.010 RESID 76 (F): H 8.471 8.471 7.862 0.609 RESID 77 (T): N 115.298 115.298 116.068 -0.770 RESID 77 (T): HA 3.673 3.673 3.936 -0.263 RESID 77 (T): C 176.057 176.057 176.307 -0.250 RESID 77 (T): CA 68.423 68.423 66.260 2.163 RESID 77 (T): CB 68.204 68.204 68.610 -0.406 RESID 77 (T): H 8.179 8.179 7.766 0.413 RESID 78 (M): N 119.204 119.204 120.976 -1.772 RESID 78 (M): HA 4.092 4.092 4.255 -0.163 RESID 78 (M): C 179.421 179.421 178.387 1.034 RESID 78 (M): CA 58.810 58.810 58.719 0.091 RESID 78 (M): CB 32.176 32.176 32.192 -0.016 RESID 78 (M): H 8.310 8.310 8.254 0.056 RESID 79 (V): N 122.115 122.115 116.072 6.043 RESID 79 (V): HA 3.492 3.492 3.768 -0.276 RESID 79 (V): C 176.866 176.866 178.102 -1.236 RESID 79 (V): CA 67.374 67.374 65.600 1.774 RESID 79 (V): CB 31.615 31.615 31.294 0.321 RESID 79 (V): H 8.239 8.239 7.623 0.616 RESID 80 (L): N 120.240 120.240 121.334 -1.094 RESID 80 (L): HA 3.939 3.939 3.981 -0.042 RESID 80 (L): C 180.078 180.078 178.968 1.110 RESID 80 (L): CA 58.597 58.597 57.454 1.143 RESID 80 (L): CB 41.941 41.941 40.783 1.158 RESID 80 (L): H 8.058 8.058 7.252 0.806 RESID 81 (V): N 120.008 120.008 118.377 1.631 RESID 81 (V): HA 3.458 3.458 3.752 -0.294 RESID 81 (V): C 177.670 177.670 177.886 -0.216 RESID 81 (V): CA 67.337 67.337 66.154 1.183 RESID 81 (V): CB 31.615 31.615 31.592 0.023 RESID 81 (V): H 8.800 8.800 8.408 0.392 RESID 82 (T): N 116.872 116.872 117.608 -0.736 RESID 82 (T): HA 3.676 3.676 4.100 -0.424 RESID 82 (T): C 176.268 176.268 176.075 0.193 RESID 82 (T): CA 68.590 68.590 67.214 1.376 RESID 82 (T): CB 68.468 68.468 68.550 -0.082 RESID 82 (T): H 8.109 8.109 7.861 0.248 RESID 83 (F): N 119.777 119.777 120.765 -0.988 RESID 83 (F): HA 4.081 4.081 4.272 -0.191 RESID 83 (F): C 178.015 178.015 177.617 0.398 RESID 83 (F): CA 61.612 61.612 62.018 -0.406 RESID 83 (F): CB 38.686 38.686 39.110 -0.424 RESID 83 (F): H 8.754 8.754 7.884 0.870 RESID 84 (S): N 117.769 117.769 114.973 2.796 RESID 84 (S): HA 4.091 4.091 4.153 -0.062 RESID 84 (S): C 175.899 175.899 176.544 -0.645 RESID 84 (S): CA 63.269 63.269 61.849 1.420 RESID 84 (S): CB 62.962 62.962 63.358 -0.396 RESID 84 (S): H 8.335 8.335 8.023 0.312 RESID 85 (I): N 122.986 122.986 121.994 0.992 RESID 85 (I): HA 3.649 3.649 3.793 -0.144 RESID 85 (I): C 177.778 177.778 177.964 -0.186 RESID 85 (I): CA 65.504 65.504 64.587 0.917 RESID 85 (I): CB 38.115 38.115 37.165 0.950 RESID 85 (I): H 8.187 8.187 7.642 0.545 RESID 86 (V): N 117.289 117.289 119.631 -2.342 RESID 86 (V): HA 3.509 3.509 3.544 -0.035 RESID 86 (V): C 177.816 177.816 178.455 -0.639 RESID 86 (V): CA 67.047 67.047 67.011 0.036 RESID 86 (V): CB 31.597 31.597 30.835 0.762 RESID 86 (V): H 8.367 8.367 7.739 0.628 RESID 87 (T): N 116.788 116.788 115.678 1.110 RESID 87 (T): HA 3.758 3.758 3.937 -0.179 RESID 87 (T): C 176.095 176.095 176.795 -0.700 RESID 87 (T): CA 67.248 67.248 65.649 1.599 RESID 87 (T): H 8.007 8.007 7.750 0.257 RESID 88 (S): N 116.157 116.157 118.789 -2.632 RESID 88 (S): HA 4.018 4.018 4.101 -0.083 RESID 88 (S): C 174.932 174.932 176.356 -1.424 RESID 88 (S): CA 62.717 62.717 62.010 0.707 RESID 88 (S): CB 62.954 62.954 62.858 0.096 RESID 88 (S): H 7.662 7.662 7.702 -0.040 RESID 89 (V): N 117.956 117.956 121.505 -3.549 RESID 89 (V): HA 3.516 3.516 3.822 -0.306 RESID 89 (V): CA 67.266 67.266 65.345 1.921 RESID 89 (V): H 8.274 8.274 7.567 0.707 RESID 90 (C): N 116.319 116.319 118.954 -2.635 RESID 90 (C): HA 4.229 4.229 4.066 0.163 RESID 90 (C): C 175.174 175.174 176.567 -1.393 RESID 90 (C): CA 62.618 62.618 62.667 -0.049 RESID 90 (C): CB 26.791 26.791 27.468 -0.677 RESID 90 (C): H 7.654 7.654 7.908 -0.254 RESID 91 (V): N 115.534 115.534 117.692 -2.158 RESID 91 (V): HA 3.626 3.626 3.802 -0.176 RESID 91 (V): C 176.038 176.038 178.029 -1.991 RESID 91 (V): CA 63.608 63.608 65.490 -1.883 RESID 91 (V): CB 31.922 31.922 31.685 0.237 RESID 91 (V): H 7.760 7.760 7.514 0.246 RESID 92 (L): N 119.713 119.713 119.614 0.099 RESID 92 (L): HA 4.240 4.240 4.047 0.193 RESID 92 (L): C 176.769 176.769 177.383 -0.614 RESID 92 (L): CA 55.590 55.590 56.878 -1.288 RESID 92 (L): CB 41.932 41.932 42.015 -0.083 RESID 92 (L): H 7.732 7.732 7.376 0.356 RESID 93 (N): N 117.817 117.817 112.929 4.888 RESID 93 (N): HA 4.676 4.676 4.781 -0.105 RESID 93 (N): C 174.955 174.955 173.298 1.657 RESID 93 (N): CA 53.255 53.255 52.646 0.609 RESID 93 (N): CB 39.508 39.508 40.629 -1.121 RESID 93 (N): H 7.916 7.916 8.203 -0.287 RESID 94 (V): N 118.650 118.650 122.459 -3.809 RESID 94 (V): HA 4.024 4.024 4.079 -0.055 RESID 94 (V): C 175.740 175.740 174.623 1.117 RESID 94 (V): CA 62.532 62.532 63.098 -0.566 RESID 94 (V): CB 32.632 32.632 32.388 0.244 RESID 94 (V): H 7.730 7.730 8.237 -0.507 RESID 95 (H): N 121.293 121.293 126.523 -5.230 RESID 95 (H): HA 4.619 4.619 4.776 -0.157 RESID 95 (H): C 174.146 174.146 174.119 0.027 RESID 95 (H): CA 55.582 55.582 55.578 0.004 RESID 95 (H): CB 29.755 29.755 31.005 -1.250 RESID 95 (H): H 8.341 8.341 8.413 -0.072 RESID 96 (H): N 122.728 122.728 124.738 -2.010 RESID 96 (H): HA 4.635 4.635 4.703 -0.068 RESID 96 (H): CA 55.582 55.582 56.600 -1.018 RESID 96 (H): CB 29.773 29.773 30.132 -0.359 RESID 96 (H): H 8.333 8.333 8.543 -0.210 RESID 97 (R): HA 4.295 4.295 4.594 -0.299 RESID 97 (R): C 175.776 175.776 174.835 0.941 RESID 97 (R): CA 56.230 56.230 55.501 0.729 RESID 97 (R): CB 31.030 31.030 32.328 -1.298 RESID 98 (S): N 118.439 118.439 113.617 4.822 RESID 98 (S): HA 4.736 4.736 4.342 0.394 RESID 98 (S): CA 56.614 56.614 58.645 -2.031 RESID 98 (S): CB 63.622 63.622 63.598 0.024 RESID 98 (S): H 8.250 8.250 8.648 -0.398 RESID 99 (P): HA 4.394 4.394 4.497 -0.103 RESID 99 (P): C 176.879 176.879 177.066 -0.187 RESID 99 (P): CA 63.697 63.697 64.727 -1.030 RESID 99 (P): CB 32.046 32.046 32.189 -0.143 RESID 100 (E): N 120.297 120.297 118.303 1.994 RESID 100 (E): HA 4.299 4.299 4.585 -0.285 RESID 100 (E): C 176.576 176.576 175.378 1.198 RESID 100 (E): CA 56.467 56.467 55.105 1.362 RESID 100 (E): CB 29.944 29.944 31.582 -1.639 RESID 100 (E): H 8.391 8.391 7.956 0.435 RESID 101 (T): N 114.144 114.144 112.391 1.753 RESID 101 (T): HA 4.280 4.280 4.358 -0.078 RESID 101 (T): C 174.515 174.515 174.195 0.320 RESID 101 (T): CA 61.975 61.975 61.592 0.383 RESID 101 (T): CB 69.817 69.817 69.796 0.021 RESID 101 (T): H 7.946 7.946 8.172 -0.226 RESID 102 (H): N 120.429 120.429 119.508 0.921 RESID 102 (H): HA 4.750 4.750 4.775 -0.025 RESID 102 (H): C 174.764 174.764 175.131 -0.367 RESID 102 (H): CA 55.685 55.685 56.593 -0.908 RESID 102 (H): CB 29.245 29.245 31.106 -1.861 RESID 102 (H): H 8.459 8.459 8.615 -0.156 RESID 103 (T): N 114.319 114.319 115.155 -0.836 RESID 103 (T): HA 4.345 4.345 4.637 -0.292 RESID 103 (T): C 175.087 175.087 175.531 -0.444 RESID 103 (T): CA 61.976 61.976 61.491 0.485 RESID 103 (T): CB 69.831 69.831 70.717 -0.886 RESID 103 (T): H 8.068 8.068 7.755 0.313 RESID 104 (G): N 111.143 111.143 111.510 -0.367 RESID 104 (G): C 174.757 174.757 174.976 -0.219 RESID 104 (G): CA 45.602 45.602 45.335 0.267 RESID 104 (G): H 8.389 8.389 8.624 -0.235 RESID 105 (G): N 108.642 108.642 107.992 0.650 RESID 105 (G): C 174.892 174.892 173.300 1.592 RESID 105 (G): CA 45.602 45.602 44.276 1.326 RESID 105 (G): H 8.272 8.272 7.972 0.300 RESID 106 (G): N 108.820 108.820 107.112 1.708 RESID 106 (G): C 174.886 174.886 174.051 0.835 RESID 106 (G): CA 45.602 45.602 44.718 0.884 RESID 106 (G): H 8.359 8.359 8.330 0.029 RESID 107 (G): N 108.550 108.550 106.535 2.015 RESID 107 (G): C 174.886 174.886 175.097 -0.211 RESID 107 (G): CA 45.602 45.602 44.975 0.627 RESID 107 (G): H 8.338 8.338 8.342 -0.004 RESID 108 (G): N 108.519 108.519 110.878 -2.359 RESID 108 (G): C 175.411 175.411 175.875 -0.464 RESID 108 (G): CA 45.807 45.807 44.804 1.003 RESID 108 (G): H 8.336 8.336 8.420 -0.084 RESID 109 (I): N 120.914 120.914 122.252 -1.338 RESID 109 (I): HA 3.976 3.976 3.764 0.212 RESID 109 (I): C 176.019 176.019 175.669 0.350 RESID 109 (I): CA 62.927 62.927 64.580 -1.653 RESID 109 (I): CB 38.073 38.073 37.677 0.396 RESID 109 (I): H 8.233 8.233 7.761 0.472 RESID 110 (D): N 121.149 121.149 121.188 -0.039 RESID 110 (D): HA 4.252 4.252 4.460 -0.208 RESID 110 (D): C 177.648 177.648 178.506 -0.858 RESID 110 (D): CA 56.801 56.801 58.119 -1.318 RESID 110 (D): CB 40.181 40.181 40.094 0.087 RESID 110 (D): H 8.369 8.369 8.647 -0.278 RESID 111 (R): N 119.198 119.198 120.014 -0.816 RESID 111 (R): HA 3.989 3.989 4.220 -0.231 RESID 111 (R): C 177.502 177.502 178.768 -1.266 RESID 111 (R): CA 58.720 58.720 58.580 0.140 RESID 111 (R): CB 30.103 30.103 29.840 0.264 RESID 111 (R): H 7.835 7.835 8.370 -0.535 RESID 112 (L): N 118.935 118.935 120.251 -1.316 RESID 112 (L): HA 4.003 4.003 4.011 -0.008 RESID 112 (L): C 178.356 178.356 178.410 -0.054 RESID 112 (L): CA 58.235 58.235 58.063 0.172 RESID 112 (L): CB 41.743 41.743 42.040 -0.297 RESID 112 (L): H 7.783 7.783 7.834 -0.051 RESID 113 (F): N 116.117 116.117 119.732 -3.615 RESID 113 (F): HA 4.084 4.084 4.200 -0.116 RESID 113 (F): C 177.092 177.092 176.733 0.359 RESID 113 (F): CA 62.392 62.392 60.691 1.701 RESID 113 (F): CB 38.891 38.891 38.767 0.124 RESID 113 (F): H 8.072 8.072 7.806 0.266 RESID 114 (L): N 118.710 118.710 120.740 -2.030 RESID 114 (L): HA 4.001 4.001 3.346 0.655 RESID 114 (L): C 178.210 178.210 178.388 -0.178 RESID 114 (L): CA 58.509 58.509 59.345 -0.836 RESID 114 (L): CB 41.784 41.784 41.719 0.065 RESID 114 (L): H 7.881 7.881 7.628 0.253 RESID 115 (W): N 117.801 117.801 120.365 -2.564 RESID 115 (W): HA 4.282 4.282 4.435 -0.153 RESID 115 (W): C 178.536 178.536 178.557 -0.021 RESID 115 (W): CA 60.744 60.744 60.621 0.123 RESID 115 (W): CB 29.125 29.125 30.161 -1.036 RESID 115 (W): H 7.925 7.925 7.649 0.276 RESID 116 (I): N 118.212 118.212 119.701 -1.489 RESID 116 (I): HA 3.694 3.694 3.711 -0.017 RESID 116 (I): C 177.423 177.423 177.789 -0.366 RESID 116 (I): CA 65.987 65.987 65.215 0.772 RESID 116 (I): CB 38.151 38.151 37.778 0.373 RESID 116 (I): H 8.355 8.355 8.527 -0.172 RESID 117 (F): N 119.509 119.509 119.165 0.344 RESID 117 (F): HA 4.094 4.094 4.165 -0.071 RESID 117 (F): C 177.389 177.389 177.324 0.065 RESID 117 (F): CA 61.945 61.945 61.183 0.762 RESID 117 (F): CB 38.939 38.939 38.842 0.097 RESID 117 (F): H 8.419 8.419 7.459 0.960 RESID 118 (V): N 118.927 118.927 118.813 0.114 RESID 118 (V): HA 3.510 3.510 3.468 0.042 RESID 118 (V): C 177.452 177.452 178.243 -0.791 RESID 118 (V): CA 67.440 67.440 66.583 0.857 RESID 118 (V): CB 31.462 31.462 30.973 0.489 RESID 118 (V): H 8.509 8.509 7.461 1.048 RESID 119 (F): N 118.638 118.638 120.955 -2.317 RESID 119 (F): HA 4.040 4.040 4.165 -0.125 RESID 119 (F): C 177.403 177.403 177.555 -0.152 RESID 119 (F): CA 62.603 62.603 62.649 -0.046 RESID 119 (F): CB 39.145 39.145 38.992 0.153 RESID 119 (F): H 8.477 8.477 8.260 0.217 RESID 120 (V): N 118.660 118.660 119.278 -0.618 RESID 120 (V): HA 3.467 3.467 3.853 -0.386 RESID 120 (V): C 177.851 177.851 177.424 0.427 RESID 120 (V): CA 67.436 67.436 65.205 2.231 RESID 120 (V): CB 31.659 31.659 31.643 0.016 RESID 120 (V): H 8.705 8.705 7.664 1.041 RESID 121 (C): N 117.055 117.055 118.472 -1.417 RESID 121 (C): HA 3.902 3.902 4.124 -0.222 RESID 121 (C): C 177.629 177.629 176.425 1.204 RESID 121 (C): CA 64.339 64.339 62.512 1.827 RESID 121 (C): CB 26.789 26.789 27.678 -0.889 RESID 121 (C): H 7.981 7.981 8.169 -0.188 RESID 122 (V): N 120.422 120.422 120.864 -0.442 RESID 122 (V): HA 3.479 3.479 3.548 -0.069 RESID 122 (V): C 176.923 176.923 178.010 -1.087 RESID 122 (V): CA 67.261 67.261 66.675 0.586 RESID 122 (V): CB 32.126 32.126 31.080 1.046 RESID 122 (V): H 8.487 8.487 8.028 0.459 RESID 123 (F): N 117.927 117.927 120.460 -2.533 RESID 123 (F): HA 4.034 4.034 4.043 -0.009 RESID 123 (F): C 178.151 178.151 177.343 0.808 RESID 123 (F): CA 62.094 62.094 61.636 0.458 RESID 123 (F): CB 38.637 38.637 38.338 0.299 RESID 123 (F): H 8.630 8.630 8.613 0.017 RESID 124 (G): N 106.539 106.539 105.870 0.669 RESID 124 (G): C 174.290 174.290 175.819 -1.529 RESID 124 (G): CA 47.551 47.551 47.346 0.205 RESID 124 (G): H 8.689 8.689 7.885 0.804 RESID 125 (T): N 117.059 117.059 119.108 -2.049 RESID 125 (T): HA 3.649 3.649 3.920 -0.271 RESID 125 (T): C 176.231 176.231 176.599 -0.368 RESID 125 (T): CA 67.989 67.989 66.942 1.047 RESID 125 (T): H 7.553 7.553 8.062 -0.509 RESID 126 (I): N 119.538 119.538 120.950 -1.412 RESID 126 (I): HA 3.648 3.648 3.584 0.064 RESID 126 (I): C 177.976 177.976 177.935 0.041 RESID 126 (I): CA 65.715 65.715 64.730 0.985 RESID 126 (I): CB 37.830 37.830 37.602 0.228 RESID 126 (I): H 8.003 8.003 8.108 -0.105 RESID 127 (G): N 105.404 105.404 107.425 -2.021 RESID 127 (G): C 174.597 174.597 176.583 -1.986 RESID 127 (G): CA 47.569 47.569 46.902 0.667 RESID 127 (G): H 8.438 8.438 7.879 0.559 RESID 128 (M): N 117.893 117.893 120.175 -2.282 RESID 128 (M): HA 4.153 4.153 4.245 -0.092 RESID 128 (M): C 177.815 177.815 177.968 -0.153 RESID 128 (M): CA 58.198 58.198 57.903 0.295 RESID 128 (M): CB 32.113 32.113 32.438 -0.325 RESID 128 (M): H 7.821 7.821 7.601 0.220 RESID 129 (F): N 116.018 116.018 120.617 -4.599 RESID 129 (F): HA 4.134 4.134 4.225 -0.091 RESID 129 (F): C 175.863 175.863 175.097 0.766 RESID 129 (F): CA 59.815 59.815 60.277 -0.462 RESID 129 (F): CB 39.090 39.090 39.134 -0.044 RESID 129 (F): H 7.797 7.797 8.336 -0.539 RESID 130 (L): N 115.806 115.806 116.989 -1.183 RESID 130 (L): HA 4.338 4.338 4.054 0.284 RESID 130 (L): C 177.219 177.219 177.768 -0.549 RESID 130 (L): CA 55.467 55.467 55.673 -0.207 RESID 130 (L): CB 42.424 42.424 42.516 -0.092 RESID 130 (L): H 7.745 7.745 7.258 0.487 RESID 131 (Q): N 118.630 118.630 119.223 -0.593 RESID 131 (Q): HA 4.104 4.104 4.094 0.010 RESID 131 (Q): CA 60.319 60.319 58.111 2.208 RESID 131 (Q): CB 26.821 26.821 27.305 -0.484 RESID 131 (Q): H 7.808 7.808 7.382 0.426 RESID 132 (P): HA 4.373 4.373 4.363 0.010 RESID 132 (P): C 177.739 177.739 177.191 0.548 RESID 132 (P): CA 65.383 65.383 62.293 3.090 RESID 132 (P): CB 31.526 31.526 32.172 -0.646 RESID 133 (L): N 115.632 115.632 118.105 -2.473 RESID 133 (L): HA 4.064 4.064 4.116 -0.052 RESID 133 (L): C 176.918 176.918 175.904 1.014 RESID 133 (L): CA 56.401 56.401 56.935 -0.534 RESID 133 (L): CB 41.989 41.989 42.418 -0.429 RESID 133 (L): H 7.689 7.689 8.598 -0.909 RESID 134 (F): N 114.807 114.807 114.215 0.592 RESID 134 (F): HA 4.529 4.529 4.383 0.146 RESID 134 (F): C 175.245 175.245 174.614 0.631 RESID 134 (F): CA 57.738 57.738 56.792 0.946 RESID 134 (F): CB 39.609 39.609 40.904 -1.295 RESID 134 (F): H 7.679 7.679 7.327 0.352 RESID 135 (Q): N 118.318 118.318 119.960 -1.642 RESID 135 (Q): HA 4.315 4.315 4.090 0.225 RESID 135 (Q): C 175.361 175.361 175.269 0.092 RESID 135 (Q): CA 56.107 56.107 57.647 -1.540 RESID 135 (Q): CB 29.866 29.866 29.191 0.675 RESID 135 (Q): H 7.651 7.651 8.757 -1.106 RESID 136 (E): N 120.684 120.684 119.379 1.305 RESID 136 (E): HA 4.311 4.311 4.260 0.051 RESID 136 (E): C 175.153 175.153 175.229 -0.076 RESID 136 (E): CA 56.475 56.475 57.352 -0.877 RESID 136 (E): CB 30.232 30.232 28.916 1.316 RESID 136 (E): H 8.109 8.109 8.542 -0.433 N HA C CA CB H RESID 4 (E): -2.336 -0.425 0.329 0.796 0.078 -0.028 RESID 5 (E): -0.034 -0.237 -0.457 0.516 0.072 -0.525 RESID 6 (E): -1.029 0.125 ----- -3.098 0.760 -0.449 RESID 7 (P): ----- -0.176 0.609 0.548 0.139 ----- RESID 8 (L): 1.789 -0.362 0.027 1.690 0.826 0.102 RESID 9 (F): 0.918 -0.078 0.545 0.437 -0.138 0.184 RESID 10 (Y): -3.094 0.024 0.375 -0.070 0.247 0.559 RESID 11 (T): 1.227 0.690 -0.267 2.040 0.432 0.508 RESID 12 (I): -0.742 0.194 -1.712 -0.237 0.473 0.903 RESID 13 (N): -2.021 -0.124 -1.436 -0.336 1.039 0.051 RESID 14 (L): -3.533 0.082 -0.408 0.630 0.004 0.137 RESID 15 (I): -2.456 -0.046 ----- 0.469 -0.427 0.811 RESID 17 (P): ----- -0.294 -1.055 0.930 0.027 ----- RESID 18 (C): -4.664 -0.058 0.723 1.306 -0.880 -0.087 RESID 19 (V): 1.474 -0.069 -0.214 0.860 0.106 0.794 RESID 20 (L): 0.993 0.143 -1.020 0.620 0.026 0.978 RESID 21 (I): -1.435 0.067 -0.980 -0.426 0.071 -0.226 RESID 22 (T): 0.625 -0.301 -0.792 1.689 0.371 0.186 RESID 23 (S): -1.866 -0.050 -1.408 2.239 0.138 0.295 RESID 24 (L): -1.579 0.071 -1.415 0.129 0.678 0.179 RESID 25 (A): -2.121 -0.155 -2.078 0.422 -0.006 0.573 RESID 26 (I): -2.879 0.104 -0.467 0.347 -0.050 0.346 RESID 27 (L): -2.338 0.013 -0.464 -0.222 -0.208 0.013 RESID 28 (V): -4.895 -0.057 -0.031 -0.578 0.169 0.103 RESID 29 (F): -0.313 -0.120 -0.297 0.423 0.106 0.176 RESID 30 (Y): -2.033 -0.307 -0.272 -0.487 -0.463 0.328 RESID 31 (L): 0.224 -0.368 ----- 1.654 -0.920 -0.360 RESID 32 (P): ----- ----- 0.149 ----- ----- ----- RESID 33 (S): -1.753 -0.236 0.534 3.142 ----- 0.483 RESID 34 (D): -1.156 -0.334 0.054 0.756 1.824 -0.511 RESID 35 (C): -3.981 -0.423 -0.273 1.857 -1.232 -0.269 RESID 36 (G): 0.605 ----- -0.635 0.866 ----- 0.091 RESID 37 (E): 1.307 0.106 -1.417 -0.685 0.086 -0.245 RESID 38 (K): 4.623 0.178 -1.515 -1.430 -0.308 -0.379 RESID 39 (M): 1.326 -0.069 0.053 -0.048 -0.113 0.245 RESID 40 (T): 0.158 -0.267 -0.859 0.988 ----- 0.571 RESID 41 (L): -2.567 -0.067 -0.503 0.301 ----- -0.402 RESID 42 (C): -0.464 -0.184 -0.961 1.836 0.417 0.291 RESID 43 (I): -3.019 -0.114 -0.752 0.275 0.088 0.753 RESID 44 (S): -0.714 -0.190 -0.365 0.896 -0.419 0.268 RESID 45 (V): -1.396 -0.384 -0.284 1.702 0.301 -0.020 RESID 46 (L): -1.673 -0.187 1.815 0.535 0.112 0.655 RESID 47 (L): 0.954 0.138 -0.602 -0.147 0.183 0.887 RESID 48 (A): 0.258 -0.012 -0.828 0.537 0.012 0.451 RESID 49 (L): -2.593 -0.273 -1.345 0.195 0.849 0.896 RESID 50 (T): 0.435 -0.383 -1.201 2.278 ----- 0.106 RESID 51 (V): -1.746 -0.202 -1.038 0.975 0.671 0.150 RESID 52 (F): -1.005 -0.177 -1.045 -0.570 0.936 0.497 RESID 53 (L): -3.678 -0.023 0.437 -0.866 -0.097 0.719 RESID 54 (L): 0.811 0.042 0.405 0.042 0.343 0.601 RESID 55 (L): -1.706 0.199 0.078 -0.651 -0.161 0.705 RESID 56 (I): -0.650 -0.042 -1.499 -0.355 0.274 0.284 RESID 57 (S): -0.700 -0.009 -0.938 -0.564 0.526 -0.725 RESID 58 (K): 0.705 -0.100 -0.708 -1.321 -1.304 0.033 RESID 59 (I): -5.760 -0.271 -0.040 2.609 0.547 0.356 RESID 60 (V): -1.218 0.287 ----- -0.982 1.416 -0.086 RESID 61 (P): ----- 0.016 ----- 0.285 -0.122 ----- RESID 62 (P): ----- 0.103 0.396 -0.942 -0.083 ----- RESID 63 (T): -3.926 -0.120 1.755 0.328 0.914 -0.210 RESID 64 (S): -5.847 -0.469 0.466 0.769 -0.389 -0.436 RESID 65 (S): -3.398 -0.083 -0.336 -0.645 0.077 -0.241 RESID 66 (D): -0.457 -0.120 -0.326 -0.375 -0.260 0.049 RESID 67 (S): -1.185 -0.320 ----- 1.245 -0.028 -0.120 RESID 68 (P): ----- -0.457 -1.188 1.179 -1.530 ----- RESID 69 (S): -1.938 0.375 -1.927 -3.235 1.200 -0.582 RESID 70 (V): -4.309 -0.271 -0.344 1.574 0.788 -0.215 RESID 71 (G): -0.016 ----- -0.198 0.781 ----- 1.252 RESID 72 (E): -2.604 0.033 -0.409 0.341 -0.006 -0.154 RESID 73 (Y): 1.082 -0.193 1.578 1.138 0.951 0.391 RESID 74 (L): 0.454 0.048 -0.102 0.916 0.112 1.036 RESID 75 (M): -0.435 0.014 -0.297 -0.190 -0.342 -0.191 RESID 76 (F): -0.277 -0.139 0.159 0.333 0.010 0.609 RESID 77 (T): -0.770 -0.263 -0.250 2.163 -0.406 0.413 RESID 78 (M): -1.772 -0.163 1.034 0.091 -0.016 0.056 RESID 79 (V): 6.043 -0.276 -1.236 1.774 0.321 0.616 RESID 80 (L): -1.094 -0.042 1.110 1.143 1.158 0.806 RESID 81 (V): 1.631 -0.294 -0.216 1.183 0.023 0.392 RESID 82 (T): -0.736 -0.424 0.193 1.376 -0.082 0.248 RESID 83 (F): -0.988 -0.191 0.398 -0.406 -0.424 0.870 RESID 84 (S): 2.796 -0.062 -0.645 1.420 -0.396 0.312 RESID 85 (I): 0.992 -0.144 -0.186 0.917 0.950 0.545 RESID 86 (V): -2.342 -0.035 -0.639 0.036 0.762 0.628 RESID 87 (T): 1.110 -0.179 -0.700 1.599 ----- 0.257 RESID 88 (S): -2.632 -0.083 -1.424 0.707 0.096 -0.040 RESID 89 (V): -3.549 -0.306 ----- 1.921 ----- 0.707 RESID 90 (C): -2.635 0.163 -1.393 -0.049 -0.677 -0.254 RESID 91 (V): -2.158 -0.176 -1.991 -1.883 0.237 0.246 RESID 92 (L): 0.099 0.193 -0.614 -1.288 -0.083 0.356 RESID 93 (N): 4.888 -0.105 1.657 0.609 -1.121 -0.287 RESID 94 (V): -3.809 -0.055 1.117 -0.566 0.244 -0.507 RESID 95 (H): -5.230 -0.157 0.027 0.004 -1.250 -0.072 RESID 96 (H): -2.010 -0.068 ----- -1.018 -0.359 -0.210 RESID 97 (R): ----- -0.299 0.941 0.729 -1.298 ----- RESID 98 (S): 4.822 0.394 ----- -2.031 0.024 -0.398 RESID 99 (P): ----- -0.103 -0.187 -1.030 -0.143 ----- RESID 100 (E): 1.994 -0.285 1.198 1.362 -1.639 0.435 RESID 101 (T): 1.753 -0.078 0.320 0.383 0.021 -0.226 RESID 102 (H): 0.921 -0.025 -0.367 -0.908 -1.861 -0.156 RESID 103 (T): -0.836 -0.292 -0.444 0.485 -0.886 0.313 RESID 104 (G): -0.367 ----- -0.219 0.267 ----- -0.235 RESID 105 (G): 0.650 ----- 1.592 1.326 ----- 0.300 RESID 106 (G): 1.708 ----- 0.835 0.884 ----- 0.029 RESID 107 (G): 2.015 ----- -0.211 0.627 ----- -0.004 RESID 108 (G): -2.359 ----- -0.464 1.003 ----- -0.084 RESID 109 (I): -1.338 0.212 0.350 -1.653 0.396 0.472 RESID 110 (D): -0.039 -0.208 -0.858 -1.318 0.087 -0.278 RESID 111 (R): -0.816 -0.231 -1.266 0.140 0.264 -0.535 RESID 112 (L): -1.316 -0.008 -0.054 0.172 -0.297 -0.051 RESID 113 (F): -3.615 -0.116 0.359 1.701 0.124 0.266 RESID 114 (L): -2.030 0.655 -0.178 -0.836 0.065 0.253 RESID 115 (W): -2.564 -0.153 -0.021 0.123 -1.036 0.276 RESID 116 (I): -1.489 -0.017 -0.366 0.772 0.373 -0.172 RESID 117 (F): 0.344 -0.071 0.065 0.762 0.097 0.960 RESID 118 (V): 0.114 0.042 -0.791 0.857 0.489 1.048 RESID 119 (F): -2.317 -0.125 -0.152 -0.046 0.153 0.217 RESID 120 (V): -0.618 -0.386 0.427 2.231 0.016 1.041 RESID 121 (C): -1.417 -0.222 1.204 1.827 -0.889 -0.188 RESID 122 (V): -0.442 -0.069 -1.087 0.586 1.046 0.459 RESID 123 (F): -2.533 -0.009 0.808 0.458 0.299 0.017 RESID 124 (G): 0.669 ----- -1.529 0.205 ----- 0.804 RESID 125 (T): -2.049 -0.271 -0.368 1.047 ----- -0.509 RESID 126 (I): -1.412 0.064 0.041 0.985 0.228 -0.105 RESID 127 (G): -2.021 ----- -1.986 0.667 ----- 0.559 RESID 128 (M): -2.282 -0.092 -0.153 0.295 -0.325 0.220 RESID 129 (F): -4.599 -0.091 0.766 -0.462 -0.044 -0.539 RESID 130 (L): -1.183 0.284 -0.549 -0.207 -0.092 0.487 RESID 131 (Q): -0.593 0.010 ----- 2.208 -0.484 0.426 RESID 132 (P): ----- 0.010 0.548 3.090 -0.646 ----- RESID 133 (L): -2.473 -0.052 1.014 -0.534 -0.429 -0.909 RESID 134 (F): 0.592 0.146 0.631 0.946 -1.295 0.352 RESID 135 (Q): -1.642 0.225 0.092 -1.540 0.675 -1.106 RESID 136 (E): 1.305 0.051 -0.076 -0.877 1.316 -0.433 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 124 Average Difference: 0.929 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 133 Average Difference: 0.065 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 123 Average Difference: 0.235 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 132 Average Difference: -0.410 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 0.649 ppm Count: 116 Average Difference: -0.013 +/- 0.651 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 124 Average Difference: -0.174 +/- 0.455 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 127.356 -2.700 RESID 3 (A): HA 4.206 4.206 4.198 0.008 RESID 3 (A): C 178.133 178.133 176.979 1.154 RESID 3 (A): CA 53.685 53.685 52.911 0.774 RESID 3 (A): CB 19.083 19.083 18.825 0.258 RESID 3 (A): H 8.402 8.402 8.624 -0.222 RESID 4 (E): N 117.439 117.439 121.003 -3.564 RESID 4 (E): HA 4.129 4.129 4.497 -0.368 RESID 4 (E): C 176.534 176.534 175.954 0.580 RESID 4 (E): CA 57.424 57.424 56.349 1.075 RESID 4 (E): CB 29.884 29.884 30.253 -0.369 RESID 4 (E): H 8.219 8.219 8.806 -0.587 RESID 5 (E): N 118.815 118.815 117.965 0.850 RESID 5 (E): HA 4.211 4.211 4.357 -0.146 RESID 5 (E): C 176.604 176.604 177.007 -0.403 RESID 5 (E): CA 56.951 56.951 56.570 0.381 RESID 5 (E): CB 29.962 29.962 29.255 0.707 RESID 5 (E): H 7.992 7.992 8.210 -0.218 RESID 6 (E): N 121.446 121.446 122.598 -1.152 RESID 6 (E): HA 4.184 4.184 4.182 0.002 RESID 6 (E): CA 57.421 57.421 60.046 -2.625 RESID 6 (E): CB 28.983 28.983 28.129 0.854 RESID 6 (E): H 8.148 8.148 8.770 -0.622 RESID 7 (P): HA 4.263 4.263 4.390 -0.127 RESID 7 (P): C 178.717 178.717 178.583 0.134 RESID 7 (P): CA 65.529 65.529 65.222 0.308 RESID 7 (P): CB 31.323 31.323 31.350 -0.027 RESID 8 (L): N 119.642 119.642 118.511 1.131 RESID 8 (L): HA 3.952 3.952 4.198 -0.246 RESID 8 (L): C 177.905 177.905 177.573 0.332 RESID 8 (L): CA 57.931 57.931 57.014 0.917 RESID 8 (L): CB 41.773 41.773 41.788 -0.015 RESID 8 (L): H 8.222 8.222 8.262 -0.040 RESID 9 (F): N 118.625 118.625 119.863 -1.238 RESID 9 (F): HA 4.172 4.172 4.149 0.023 RESID 9 (F): C 177.620 177.620 176.526 1.094 RESID 9 (F): CA 61.072 61.072 60.635 0.437 RESID 9 (F): CB 38.838 38.838 38.985 -0.147 RESID 9 (F): H 8.071 8.071 7.639 0.432 RESID 10 (Y): N 117.829 117.829 120.102 -2.273 RESID 10 (Y): HA 4.190 4.190 4.073 0.117 RESID 10 (Y): C 177.743 177.743 176.889 0.854 RESID 10 (Y): CA 61.209 61.209 61.312 -0.103 RESID 10 (Y): CB 38.715 38.715 38.812 -0.097 RESID 10 (Y): H 8.204 8.204 8.019 0.185 RESID 11 (T): N 115.545 115.545 114.387 1.158 RESID 11 (T): HA 3.875 3.875 3.238 0.637 RESID 11 (T): C 175.937 175.937 176.373 -0.436 RESID 11 (T): CA 67.187 67.187 65.434 1.753 RESID 11 (T): CB 68.579 68.579 68.546 0.034 RESID 11 (T): H 7.934 7.934 7.973 -0.039 RESID 12 (I): N 120.096 120.096 120.336 -0.240 RESID 12 (I): HA 3.682 3.682 3.745 -0.063 RESID 12 (I): C 175.863 175.863 177.202 -1.339 RESID 12 (I): CA 64.821 64.821 64.240 0.581 RESID 12 (I): CB 37.956 37.956 36.961 0.995 RESID 12 (I): H 8.172 8.172 8.218 -0.046 RESID 13 (N): N 114.444 114.444 118.137 -3.693 RESID 13 (N): HA 4.393 4.393 4.359 0.034 RESID 13 (N): C 174.880 174.880 176.708 -1.828 RESID 13 (N): CA 55.257 55.257 55.361 -0.104 RESID 13 (N): CB 39.546 39.546 38.395 1.151 RESID 13 (N): H 7.731 7.731 7.447 0.284 RESID 14 (L): N 115.306 115.306 118.393 -3.087 RESID 14 (L): HA 4.346 4.346 3.924 0.422 RESID 14 (L): C 177.427 177.427 177.470 -0.043 RESID 14 (L): CA 56.370 56.370 55.964 0.406 RESID 14 (L): CB 41.766 41.766 41.733 0.033 RESID 14 (L): H 7.381 7.381 6.862 0.519 RESID 15 (I): N 117.935 117.935 120.148 -2.213 RESID 15 (I): HA 3.598 3.598 3.642 -0.044 RESID 15 (I): CA 65.452 65.452 64.978 0.474 RESID 15 (I): CB 37.681 37.681 38.187 -0.506 RESID 15 (I): H 8.135 8.135 7.271 0.864 RESID 17 (P): HA 4.046 4.046 4.309 -0.263 RESID 17 (P): C 177.518 177.518 178.851 -1.333 RESID 17 (P): CA 66.645 66.645 65.747 0.898 RESID 17 (P): CB 30.966 30.966 30.962 0.003 RESID 18 (C): N 113.411 113.411 118.205 -4.794 RESID 18 (C): HA 3.951 3.951 4.116 -0.165 RESID 18 (C): C 177.617 177.617 177.277 0.340 RESID 18 (C): CA 64.488 64.488 63.431 1.057 RESID 18 (C): CB 26.768 26.768 26.991 -0.223 RESID 18 (C): H 7.338 7.338 7.668 -0.330 RESID 19 (V): N 121.720 121.720 117.317 4.403 RESID 19 (V): HA 3.521 3.521 3.901 -0.380 RESID 19 (V): C 178.069 178.069 177.860 0.209 RESID 19 (V): CA 67.065 67.065 65.300 1.764 RESID 19 (V): CB 31.752 31.752 30.613 1.139 RESID 19 (V): H 8.587 8.587 7.904 0.683 RESID 20 (L): N 121.731 121.731 122.679 -0.948 RESID 20 (L): HA 4.021 4.021 4.013 0.008 RESID 20 (L): C 177.989 177.989 178.804 -0.815 RESID 20 (L): CA 58.649 58.649 58.138 0.511 RESID 20 (L): CB 41.934 41.934 41.765 0.169 RESID 20 (L): H 8.344 8.344 7.685 0.659 RESID 21 (I): N 117.403 117.403 118.071 -0.668 RESID 21 (I): HA 3.669 3.669 3.565 0.104 RESID 21 (I): C 176.947 176.947 177.973 -1.026 RESID 21 (I): CA 65.356 65.356 65.519 -0.162 RESID 21 (I): CB 37.918 37.918 37.684 0.234 RESID 21 (I): H 8.371 8.371 8.507 -0.136 RESID 22 (T): N 115.544 115.544 116.706 -1.162 RESID 22 (T): HA 3.681 3.681 3.857 -0.176 RESID 22 (T): C 176.073 176.073 176.535 -0.462 RESID 22 (T): CA 68.152 68.152 67.186 0.966 RESID 22 (T): CB 68.428 68.428 68.352 0.076 RESID 22 (T): H 7.829 7.829 7.554 0.275 RESID 23 (S): N 116.192 116.192 117.689 -1.497 RESID 23 (S): HA 4.023 4.023 4.017 0.006 RESID 23 (S): C 175.279 175.279 176.757 -1.478 RESID 23 (S): CA 63.884 63.884 61.561 2.323 RESID 23 (S): CB 62.971 62.971 62.802 0.169 RESID 23 (S): H 8.069 8.069 7.843 0.226 RESID 24 (L): N 120.855 120.855 122.510 -1.655 RESID 24 (L): HA 3.981 3.981 4.146 -0.165 RESID 24 (L): C 177.542 177.542 179.254 -1.712 RESID 24 (L): CA 58.036 58.036 57.493 0.543 RESID 24 (L): CB 41.941 41.941 40.928 1.013 RESID 24 (L): H 7.858 7.858 7.497 0.361 RESID 25 (A): N 119.507 119.507 121.674 -2.167 RESID 25 (A): HA 3.940 3.940 4.192 -0.252 RESID 25 (A): C 177.915 177.915 179.799 -1.884 RESID 25 (A): CA 55.612 55.612 54.886 0.726 RESID 25 (A): CB 18.251 18.251 18.642 -0.391 RESID 25 (A): H 8.141 8.141 7.903 0.238 RESID 26 (I): N 115.689 115.689 119.241 -3.552 RESID 26 (I): HA 3.798 3.798 3.643 0.155 RESID 26 (I): C 177.729 177.729 177.713 0.016 RESID 26 (I): CA 65.340 65.340 65.464 -0.124 RESID 26 (I): CB 37.830 37.830 38.190 -0.360 RESID 26 (I): H 8.012 8.012 8.071 -0.059 RESID 27 (L): N 118.567 118.567 119.462 -0.895 RESID 27 (L): HA 4.006 4.006 4.010 -0.004 RESID 27 (L): C 178.364 178.364 179.117 -0.753 RESID 27 (L): CA 58.737 58.737 58.084 0.653 RESID 27 (L): CB 41.837 41.837 41.429 0.408 RESID 27 (L): H 8.045 8.045 8.396 -0.351 RESID 28 (V): N 113.720 113.720 118.875 -5.155 RESID 28 (V): HA 3.575 3.575 3.833 -0.258 RESID 28 (V): C 177.809 177.809 177.593 0.216 RESID 28 (V): CA 66.013 66.013 65.998 0.016 RESID 28 (V): CB 32.050 32.050 31.873 0.177 RESID 28 (V): H 8.008 8.008 7.574 0.434 RESID 29 (F): N 115.458 115.458 115.541 -0.083 RESID 29 (F): HA 4.209 4.209 4.309 -0.100 RESID 29 (F): C 176.366 176.366 177.705 -1.339 RESID 29 (F): CA 60.858 60.858 60.508 0.350 RESID 29 (F): CB 39.597 39.597 38.903 0.694 RESID 29 (F): H 7.915 7.915 7.887 0.028 RESID 30 (Y): N 115.649 115.649 117.850 -2.201 RESID 30 (Y): HA 4.241 4.241 4.391 -0.150 RESID 30 (Y): C 175.388 175.388 176.338 -0.950 RESID 30 (Y): CA 59.386 59.386 60.384 -0.998 RESID 30 (Y): CB 39.640 39.640 39.484 0.156 RESID 30 (Y): H 8.002 8.002 7.577 0.425 RESID 31 (L): N 121.144 121.144 119.259 1.885 RESID 31 (L): HA 4.448 4.448 4.531 -0.083 RESID 31 (L): CA 54.149 54.149 52.788 1.361 RESID 31 (L): CB 42.336 42.336 42.514 -0.178 RESID 31 (L): H 7.514 7.514 7.625 -0.111 RESID 32 (P): C 176.530 176.530 175.847 0.683 RESID 33 (S): N 115.448 115.448 116.010 -0.562 RESID 33 (S): HA 4.317 4.317 4.428 -0.111 RESID 33 (S): C 174.174 174.174 174.385 -0.211 RESID 33 (S): CA 59.954 59.954 57.543 2.411 RESID 33 (S): H 8.370 8.370 8.263 0.107 RESID 34 (D): N 119.694 119.694 124.255 -4.561 RESID 34 (D): HA 4.585 4.585 4.660 -0.075 RESID 34 (D): C 175.971 175.971 175.712 0.259 RESID 34 (D): CA 54.442 54.442 55.393 -0.951 RESID 34 (D): CB 41.240 41.240 41.192 0.048 RESID 34 (D): H 8.209 8.209 8.760 -0.551 RESID 35 (C): N 114.872 114.872 120.164 -5.292 RESID 35 (C): HA 4.203 4.203 4.903 -0.700 RESID 35 (C): C 175.147 175.147 175.088 0.059 RESID 35 (C): CA 61.121 61.121 59.499 1.622 RESID 35 (C): CB 27.886 27.886 28.905 -1.019 RESID 35 (C): H 7.750 7.750 8.201 -0.451 RESID 36 (G): N 110.059 110.059 110.186 -0.127 RESID 36 (G): C 174.391 174.391 174.563 -0.172 RESID 36 (G): CA 46.287 46.287 44.841 1.446 RESID 36 (G): H 8.357 8.357 8.024 0.333 RESID 37 (E): N 121.785 121.785 120.593 1.192 RESID 37 (E): HA 4.066 4.066 4.033 0.033 RESID 37 (E): C 176.536 176.536 178.188 -1.652 RESID 37 (E): CA 58.526 58.526 59.400 -0.874 RESID 37 (E): CB 29.730 29.730 29.732 -0.002 RESID 37 (E): H 8.359 8.359 8.455 -0.096 RESID 38 (K): N 123.927 123.927 119.053 4.874 RESID 38 (K): HA 4.123 4.123 4.137 -0.014 RESID 38 (K): C 177.544 177.544 179.168 -1.624 RESID 38 (K): CA 58.569 58.569 58.713 -0.144 RESID 38 (K): CB 31.677 31.677 31.972 -0.295 RESID 38 (K): H 8.226 8.226 8.028 0.198 RESID 39 (M): N 117.932 117.932 118.386 -0.454 RESID 39 (M): HA 4.135 4.135 4.279 -0.144 RESID 39 (M): C 178.602 178.602 178.073 0.529 RESID 39 (M): CA 58.851 58.851 58.943 -0.092 RESID 39 (M): CB 32.220 32.220 32.718 -0.498 RESID 39 (M): H 8.262 8.262 7.767 0.495 RESID 40 (T): N 117.201 117.201 114.724 2.477 RESID 40 (T): HA 3.673 3.673 3.972 -0.299 RESID 40 (T): C 175.927 175.927 176.957 -1.030 RESID 40 (T): CA 67.352 67.352 65.884 1.468 RESID 40 (T): H 8.341 8.341 7.981 0.360 RESID 41 (L): N 120.040 120.040 122.702 -2.662 RESID 41 (L): HA 4.052 4.052 4.316 -0.264 RESID 41 (L): C 177.809 177.809 178.670 -0.861 RESID 41 (L): CA 58.387 58.387 57.303 1.084 RESID 41 (L): H 8.181 8.181 7.712 0.469 RESID 42 (C): N 117.556 117.556 119.570 -2.014 RESID 42 (C): HA 3.952 3.952 4.145 -0.193 RESID 42 (C): C 176.460 176.460 177.027 -0.567 RESID 42 (C): CA 64.496 64.496 62.573 1.923 RESID 42 (C): CB 26.833 26.833 26.817 0.016 RESID 42 (C): H 7.949 7.949 7.641 0.308 RESID 43 (I): N 117.336 117.336 116.787 0.549 RESID 43 (I): HA 3.629 3.629 3.881 -0.252 RESID 43 (I): C 177.256 177.256 177.832 -0.576 RESID 43 (I): CA 65.075 65.075 64.426 0.649 RESID 43 (I): CB 37.944 37.944 37.494 0.450 RESID 43 (I): H 8.347 8.347 7.593 0.754 RESID 44 (S): N 116.243 116.243 117.634 -1.391 RESID 44 (S): HA 4.083 4.083 4.253 -0.170 RESID 44 (S): C 176.305 176.305 176.704 -0.399 RESID 44 (S): CA 63.348 63.348 62.032 1.316 RESID 44 (S): CB 62.954 62.954 62.974 -0.020 RESID 44 (S): H 8.064 8.064 7.504 0.560 RESID 45 (V): N 120.333 120.333 121.902 -1.569 RESID 45 (V): HA 3.516 3.516 3.656 -0.140 RESID 45 (V): C 177.247 177.247 177.779 -0.532 RESID 45 (V): CA 66.938 66.938 66.904 0.034 RESID 45 (V): CB 31.760 31.760 31.785 -0.025 RESID 45 (V): H 8.036 8.036 8.596 -0.560 RESID 46 (L): N 119.430 119.430 119.365 0.065 RESID 46 (L): HA 3.948 3.948 4.155 -0.207 RESID 46 (L): C 180.032 180.032 178.524 1.508 RESID 46 (L): CA 58.526 58.526 57.521 1.005 RESID 46 (L): CB 41.985 41.985 41.780 0.205 RESID 46 (L): H 7.959 7.959 7.480 0.479 RESID 47 (L): N 121.110 121.110 120.801 0.309 RESID 47 (L): HA 3.998 3.998 3.907 0.091 RESID 47 (L): C 177.985 177.985 178.290 -0.305 RESID 47 (L): CA 58.439 58.439 58.250 0.189 RESID 47 (L): CB 42.046 42.046 41.523 0.523 RESID 47 (L): H 8.695 8.695 7.348 1.347 RESID 48 (A): N 121.251 121.251 121.192 0.059 RESID 48 (A): HA 3.845 3.845 3.971 -0.126 RESID 48 (A): C 178.834 178.834 179.688 -0.854 RESID 48 (A): CA 55.709 55.709 55.172 0.537 RESID 48 (A): CB 18.133 18.133 18.166 -0.033 RESID 48 (A): H 8.272 8.272 7.594 0.678 RESID 49 (L): N 116.290 116.290 116.266 0.024 RESID 49 (L): HA 3.997 3.997 4.162 -0.165 RESID 49 (L): C 178.068 178.068 178.933 -0.865 RESID 49 (L): CA 58.308 58.308 57.370 0.938 RESID 49 (L): CB 41.946 41.946 41.042 0.904 RESID 49 (L): H 8.526 8.526 7.805 0.721 RESID 50 (T): N 115.495 115.495 115.528 -0.033 RESID 50 (T): HA 3.692 3.692 4.176 -0.484 RESID 50 (T): C 176.061 176.061 176.765 -0.704 RESID 50 (T): CA 68.786 68.786 66.002 2.784 RESID 50 (T): H 7.996 7.996 7.808 0.188 RESID 51 (V): N 119.977 119.977 122.872 -2.895 RESID 51 (V): HA 3.496 3.496 3.549 -0.053 RESID 51 (V): C 177.063 177.063 177.894 -0.831 RESID 51 (V): CA 67.363 67.363 66.826 0.537 RESID 51 (V): CB 31.618 31.618 31.131 0.487 RESID 51 (V): H 8.145 8.145 7.623 0.522 RESID 52 (F): N 118.836 118.836 117.314 1.522 RESID 52 (F): HA 4.102 4.102 4.287 -0.185 RESID 52 (F): C 176.721 176.721 177.785 -1.064 RESID 52 (F): CA 61.639 61.639 62.093 -0.454 RESID 52 (F): CB 39.329 39.329 38.385 0.944 RESID 52 (F): H 8.354 8.354 7.507 0.847 RESID 53 (L): N 117.271 117.271 121.180 -3.909 RESID 53 (L): HA 3.872 3.872 4.050 -0.178 RESID 53 (L): C 179.184 179.184 178.406 0.778 RESID 53 (L): CA 57.857 57.857 58.079 -0.222 RESID 53 (L): CB 41.995 41.995 41.786 0.209 RESID 53 (L): H 8.438 8.438 7.736 0.702 RESID 54 (L): N 119.310 119.310 118.934 0.376 RESID 54 (L): HA 4.007 4.007 4.210 -0.203 RESID 54 (L): C 179.224 179.224 178.546 0.678 RESID 54 (L): CA 58.088 58.088 57.599 0.489 RESID 54 (L): CB 42.029 42.029 42.016 0.013 RESID 54 (L): H 8.147 8.147 8.102 0.045 RESID 55 (L): N 118.400 118.400 121.386 -2.986 RESID 55 (L): HA 4.100 4.100 3.971 0.129 RESID 55 (L): C 178.974 178.974 179.024 -0.050 RESID 55 (L): CA 57.861 57.861 58.685 -0.824 RESID 55 (L): CB 41.972 41.972 41.548 0.424 RESID 55 (L): H 8.096 8.096 7.651 0.445 RESID 56 (I): N 115.919 115.919 115.539 0.380 RESID 56 (I): HA 3.856 3.856 4.142 -0.286 RESID 56 (I): C 176.763 176.763 177.364 -0.601 RESID 56 (I): CA 63.511 63.511 63.091 0.420 RESID 56 (I): CB 37.689 37.689 38.010 -0.321 RESID 56 (I): H 8.028 8.028 7.852 0.176 RESID 57 (S): N 114.862 114.862 114.217 0.645 RESID 57 (S): HA 4.178 4.178 4.187 -0.009 RESID 57 (S): C 175.258 175.258 175.849 -0.591 RESID 57 (S): CA 60.946 60.946 60.907 0.039 RESID 57 (S): CB 63.558 63.558 63.228 0.330 RESID 57 (S): H 7.689 7.689 7.666 0.023 RESID 58 (K): N 118.080 118.080 119.198 -1.118 RESID 58 (K): HA 4.287 4.287 4.370 -0.083 RESID 58 (K): C 176.668 176.668 176.586 0.082 RESID 58 (K): CA 56.107 56.107 57.449 -1.342 RESID 58 (K): CB 32.064 32.064 34.301 -2.237 RESID 58 (K): H 7.595 7.595 7.524 0.071 RESID 59 (I): N 116.926 116.926 119.955 -3.029 RESID 59 (I): HA 4.034 4.034 4.325 -0.291 RESID 59 (I): C 175.226 175.226 175.311 -0.085 RESID 59 (I): CA 62.384 62.384 58.602 3.782 RESID 59 (I): CB 38.073 38.073 40.813 -2.740 RESID 59 (I): H 7.706 7.706 7.540 0.166 RESID 60 (V): N 119.235 119.235 122.890 -3.655 RESID 60 (V): HA 4.326 4.326 4.042 0.284 RESID 60 (V): CA 59.747 59.747 60.668 -0.921 RESID 60 (V): CB 32.266 32.266 30.869 1.397 RESID 60 (V): H 7.586 7.586 8.308 -0.722 RESID 61 (P): HA 4.644 4.644 4.628 0.016 RESID 61 (P): CA 61.521 61.521 61.282 0.239 RESID 61 (P): CB 31.136 31.136 30.573 0.563 RESID 62 (P): HA 4.491 4.491 4.349 0.142 RESID 62 (P): C 176.912 176.912 177.970 -1.058 RESID 62 (P): CA 63.243 63.243 64.544 -1.301 RESID 62 (P): CB 31.878 31.878 31.848 0.030 RESID 63 (T): N 111.607 111.607 112.701 -1.094 RESID 63 (T): HA 4.447 4.447 4.271 0.176 RESID 63 (T): C 174.725 174.725 175.149 -0.424 RESID 63 (T): CA 61.245 61.245 64.785 -3.541 RESID 63 (T): CB 69.807 69.807 68.879 0.928 RESID 63 (T): H 7.915 7.915 8.043 -0.128 RESID 64 (S): N 116.516 116.516 113.966 2.550 RESID 64 (S): HA 4.411 4.411 4.587 -0.176 RESID 64 (S): C 174.580 174.580 172.773 1.807 RESID 64 (S): CA 58.608 58.608 57.937 0.672 RESID 64 (S): CB 63.742 63.742 64.492 -0.750 RESID 64 (S): H 8.127 8.127 7.644 0.483 RESID 65 (S): N 116.921 116.921 117.372 -0.451 RESID 65 (S): HA 4.453 4.453 4.696 -0.243 RESID 65 (S): C 174.100 174.100 174.394 -0.294 RESID 65 (S): CA 58.584 58.584 59.143 -0.559 RESID 65 (S): CB 63.668 63.668 64.084 -0.416 RESID 65 (S): H 8.169 8.169 8.484 -0.315 RESID 66 (D): N 120.478 120.478 120.506 -0.028 RESID 66 (D): HA 4.624 4.624 4.816 -0.192 RESID 66 (D): C 175.730 175.730 175.633 0.097 RESID 66 (D): CA 54.245 54.245 54.730 -0.485 RESID 66 (D): CB 41.195 41.195 41.369 -0.174 RESID 66 (D): H 8.154 8.154 8.372 -0.218 RESID 67 (S): N 115.159 115.159 114.207 0.952 RESID 67 (S): HA 4.528 4.528 4.662 -0.134 RESID 67 (S): CA 56.493 56.493 56.849 -0.356 RESID 67 (S): CB 63.604 63.604 63.788 -0.184 RESID 67 (S): H 7.930 7.930 7.692 0.238 RESID 68 (P): HA 4.395 4.395 4.507 -0.112 RESID 68 (P): C 176.652 176.652 176.413 0.239 RESID 68 (P): CA 63.593 63.593 62.966 0.627 RESID 68 (P): CB 31.352 31.352 32.482 -1.130 RESID 69 (S): N 115.859 115.859 113.663 2.196 RESID 69 (S): HA 4.436 4.436 4.619 -0.183 RESID 69 (S): C 174.611 174.611 174.920 -0.309 RESID 69 (S): CA 58.264 58.264 58.790 -0.526 RESID 69 (S): CB 63.919 63.919 63.298 0.621 RESID 69 (S): H 8.256 8.256 8.483 -0.227 RESID 70 (V): N 117.241 117.241 123.812 -6.571 RESID 70 (V): HA 3.802 3.802 4.137 -0.335 RESID 70 (V): C 177.772 177.772 177.622 0.150 RESID 70 (V): CA 66.644 66.644 65.274 1.370 RESID 70 (V): CB 31.896 31.896 31.903 -0.007 RESID 70 (V): H 8.211 8.211 8.370 -0.159 RESID 71 (G): N 106.999 106.999 106.366 0.633 RESID 71 (G): C 175.551 175.551 175.812 -0.261 RESID 71 (G): CA 47.245 47.245 46.516 0.729 RESID 71 (G): H 8.566 8.566 8.580 -0.014 RESID 72 (E): N 121.376 121.376 122.831 -1.455 RESID 72 (E): HA 3.889 3.889 3.710 0.179 RESID 72 (E): C 178.495 178.495 178.860 -0.365 RESID 72 (E): CA 60.118 60.118 59.250 0.868 RESID 72 (E): CB 29.590 29.590 28.954 0.636 RESID 72 (E): H 7.919 7.919 7.540 0.379 RESID 73 (Y): N 117.643 117.643 118.111 -0.468 RESID 73 (Y): HA 4.062 4.062 4.363 -0.301 RESID 73 (Y): C 179.921 179.921 178.357 1.564 RESID 73 (Y): CA 62.130 62.130 61.492 0.638 RESID 73 (Y): CB 38.917 38.917 37.963 0.954 RESID 73 (Y): H 8.095 8.095 7.257 0.838 RESID 74 (L): N 121.712 121.712 119.860 1.852 RESID 74 (L): HA 4.063 4.063 4.011 0.052 RESID 74 (L): C 178.385 178.385 179.345 -0.960 RESID 74 (L): CA 58.474 58.474 57.422 1.052 RESID 74 (L): CB 41.938 41.938 40.909 1.029 RESID 74 (L): H 8.615 8.615 7.717 0.898 RESID 75 (M): N 119.087 119.087 119.016 0.071 RESID 75 (M): HA 4.056 4.056 3.988 0.068 RESID 75 (M): C 177.851 177.851 178.092 -0.241 RESID 75 (M): CA 59.166 59.166 59.196 -0.030 RESID 75 (M): CB 32.093 32.093 32.001 0.092 RESID 75 (M): H 8.362 8.362 7.931 0.431 RESID 76 (F): N 117.788 117.788 116.683 1.105 RESID 76 (F): HA 4.105 4.105 4.405 -0.300 RESID 76 (F): C 177.305 177.305 177.850 -0.545 RESID 76 (F): CA 61.376 61.376 60.484 0.892 RESID 76 (F): CB 38.961 38.961 38.124 0.837 RESID 76 (F): H 8.471 8.471 7.168 1.303 RESID 77 (T): N 115.298 115.298 116.895 -1.597 RESID 77 (T): HA 3.673 3.673 4.052 -0.379 RESID 77 (T): C 176.057 176.057 176.440 -0.383 RESID 77 (T): CA 68.423 68.423 67.357 1.066 RESID 77 (T): CB 68.204 68.204 68.722 -0.518 RESID 77 (T): H 8.179 8.179 8.895 -0.716 RESID 78 (M): N 119.204 119.204 120.546 -1.342 RESID 78 (M): HA 4.092 4.092 4.239 -0.147 RESID 78 (M): C 179.421 179.421 178.129 1.292 RESID 78 (M): CA 58.810 58.810 59.200 -0.390 RESID 78 (M): CB 32.176 32.176 32.096 0.080 RESID 78 (M): H 8.310 8.310 8.309 0.001 RESID 79 (V): N 122.115 122.115 119.348 2.767 RESID 79 (V): HA 3.492 3.492 3.742 -0.250 RESID 79 (V): C 176.866 176.866 178.364 -1.498 RESID 79 (V): CA 67.374 67.374 67.074 0.300 RESID 79 (V): CB 31.615 31.615 31.154 0.461 RESID 79 (V): H 8.239 8.239 7.659 0.580 RESID 80 (L): N 120.240 120.240 120.324 -0.084 RESID 80 (L): HA 3.939 3.939 4.212 -0.273 RESID 80 (L): C 180.078 180.078 178.712 1.366 RESID 80 (L): CA 58.597 58.597 58.287 0.310 RESID 80 (L): CB 41.941 41.941 42.245 -0.304 RESID 80 (L): H 8.058 8.058 7.634 0.424 RESID 81 (V): N 120.008 120.008 119.563 0.445 RESID 81 (V): HA 3.458 3.458 3.539 -0.081 RESID 81 (V): C 177.670 177.670 178.147 -0.477 RESID 81 (V): CA 67.337 67.337 67.336 0.001 RESID 81 (V): CB 31.615 31.615 31.649 -0.034 RESID 81 (V): H 8.800 8.800 8.541 0.259 RESID 82 (T): N 116.872 116.872 116.365 0.507 RESID 82 (T): HA 3.676 3.676 4.011 -0.335 RESID 82 (T): C 176.268 176.268 176.323 -0.055 RESID 82 (T): CA 68.590 68.590 67.130 1.460 RESID 82 (T): CB 68.468 68.468 68.796 -0.328 RESID 82 (T): H 8.109 8.109 8.549 -0.440 RESID 83 (F): N 119.777 119.777 121.001 -1.224 RESID 83 (F): HA 4.081 4.081 4.288 -0.207 RESID 83 (F): C 178.015 178.015 177.728 0.287 RESID 83 (F): CA 61.612 61.612 60.770 0.842 RESID 83 (F): CB 38.686 38.686 38.815 -0.129 RESID 83 (F): H 8.754 8.754 7.889 0.865 RESID 84 (S): N 117.769 117.769 115.050 2.719 RESID 84 (S): HA 4.091 4.091 4.309 -0.218 RESID 84 (S): C 175.899 175.899 176.401 -0.502 RESID 84 (S): CA 63.269 63.269 61.167 2.102 RESID 84 (S): CB 62.962 62.962 63.357 -0.395 RESID 84 (S): H 8.335 8.335 8.264 0.071 RESID 85 (I): N 122.986 122.986 122.009 0.977 RESID 85 (I): HA 3.649 3.649 3.848 -0.199 RESID 85 (I): C 177.778 177.778 177.527 0.251 RESID 85 (I): CA 65.504 65.504 63.699 1.805 RESID 85 (I): CB 38.115 38.115 37.102 1.013 RESID 85 (I): H 8.187 8.187 7.664 0.523 RESID 86 (V): N 117.289 117.289 119.438 -2.149 RESID 86 (V): HA 3.509 3.509 3.619 -0.110 RESID 86 (V): C 177.816 177.816 178.479 -0.663 RESID 86 (V): CA 67.047 67.047 66.917 0.130 RESID 86 (V): CB 31.597 31.597 30.919 0.678 RESID 86 (V): H 8.367 8.367 7.754 0.613 RESID 87 (T): N 116.788 116.788 112.377 4.411 RESID 87 (T): HA 3.758 3.758 3.799 -0.041 RESID 87 (T): C 176.095 176.095 176.841 -0.746 RESID 87 (T): CA 67.248 67.248 66.142 1.106 RESID 87 (T): H 8.007 8.007 7.741 0.266 RESID 88 (S): N 116.157 116.157 118.640 -2.483 RESID 88 (S): HA 4.018 4.018 4.344 -0.326 RESID 88 (S): C 174.932 174.932 176.481 -1.549 RESID 88 (S): CA 62.717 62.717 62.674 0.043 RESID 88 (S): CB 62.954 62.954 63.078 -0.124 RESID 88 (S): H 7.662 7.662 7.850 -0.188 RESID 89 (V): N 117.956 117.956 117.923 0.033 RESID 89 (V): HA 3.516 3.516 3.966 -0.450 RESID 89 (V): CA 67.266 67.266 65.029 2.237 RESID 89 (V): H 8.274 8.274 7.595 0.679 RESID 90 (C): N 116.319 116.319 119.745 -3.426 RESID 90 (C): HA 4.229 4.229 4.124 0.105 RESID 90 (C): C 175.174 175.174 176.481 -1.307 RESID 90 (C): CA 62.618 62.618 62.436 0.182 RESID 90 (C): CB 26.791 26.791 27.033 -0.242 RESID 90 (C): H 7.654 7.654 7.489 0.165 RESID 91 (V): N 115.534 115.534 118.934 -3.400 RESID 91 (V): HA 3.626 3.626 3.743 -0.117 RESID 91 (V): C 176.038 176.038 178.159 -2.121 RESID 91 (V): CA 63.608 63.608 65.789 -2.181 RESID 91 (V): CB 31.922 31.922 31.781 0.141 RESID 91 (V): H 7.760 7.760 7.544 0.216 RESID 92 (L): N 119.713 119.713 118.786 0.927 RESID 92 (L): HA 4.240 4.240 3.944 0.296 RESID 92 (L): C 176.769 176.769 177.194 -0.425 RESID 92 (L): CA 55.590 55.590 57.327 -1.737 RESID 92 (L): CB 41.932 41.932 42.388 -0.456 RESID 92 (L): H 7.732 7.732 7.430 0.302 RESID 93 (N): N 117.817 117.817 115.497 2.320 RESID 93 (N): HA 4.676 4.676 4.727 -0.051 RESID 93 (N): C 174.955 174.955 173.366 1.589 RESID 93 (N): CA 53.255 53.255 52.037 1.218 RESID 93 (N): CB 39.508 39.508 40.592 -1.084 RESID 93 (N): H 7.916 7.916 8.045 -0.129 RESID 94 (V): N 118.650 118.650 123.411 -4.761 RESID 94 (V): HA 4.024 4.024 4.066 -0.042 RESID 94 (V): C 175.740 175.740 175.174 0.566 RESID 94 (V): CA 62.532 62.532 61.582 0.950 RESID 94 (V): CB 32.632 32.632 32.919 -0.287 RESID 94 (V): H 7.730 7.730 8.263 -0.533 RESID 95 (H): N 121.293 121.293 124.817 -3.524 RESID 95 (H): HA 4.619 4.619 4.743 -0.124 RESID 95 (H): C 174.146 174.146 174.886 -0.740 RESID 95 (H): CA 55.582 55.582 54.931 0.651 RESID 95 (H): CB 29.755 29.755 31.305 -1.550 RESID 95 (H): H 8.341 8.341 8.152 0.189 RESID 96 (H): N 122.728 122.728 118.183 4.545 RESID 96 (H): HA 4.635 4.635 4.383 0.252 RESID 96 (H): CA 55.582 55.582 56.707 -1.125 RESID 96 (H): CB 29.773 29.773 30.175 -0.402 RESID 96 (H): H 8.333 8.333 8.445 -0.112 RESID 97 (R): HA 4.295 4.295 4.591 -0.296 RESID 97 (R): C 175.776 175.776 174.188 1.588 RESID 97 (R): CA 56.230 56.230 55.864 0.367 RESID 97 (R): CB 31.030 31.030 31.356 -0.326 RESID 98 (S): N 118.439 118.439 120.787 -2.348 RESID 98 (S): HA 4.736 4.736 5.050 -0.314 RESID 98 (S): CA 56.614 56.614 56.888 -0.274 RESID 98 (S): CB 63.622 63.622 65.490 -1.868 RESID 98 (S): H 8.250 8.250 8.532 -0.282 RESID 99 (P): HA 4.394 4.394 4.386 0.008 RESID 99 (P): C 176.879 176.879 176.741 0.138 RESID 99 (P): CA 63.697 63.697 64.285 -0.588 RESID 99 (P): CB 32.046 32.046 32.131 -0.085 RESID 100 (E): N 120.297 120.297 118.852 1.445 RESID 100 (E): HA 4.299 4.299 4.573 -0.274 RESID 100 (E): C 176.576 176.576 175.193 1.383 RESID 100 (E): CA 56.467 56.467 55.844 0.623 RESID 100 (E): CB 29.944 29.944 31.825 -1.881 RESID 100 (E): H 8.391 8.391 7.999 0.392 RESID 101 (T): N 114.144 114.144 113.515 0.629 RESID 101 (T): HA 4.280 4.280 4.738 -0.458 RESID 101 (T): C 174.515 174.515 174.665 -0.150 RESID 101 (T): CA 61.975 61.975 61.734 0.241 RESID 101 (T): CB 69.817 69.817 69.985 -0.168 RESID 101 (T): H 7.946 7.946 8.444 -0.498 RESID 102 (H): N 120.429 120.429 120.278 0.151 RESID 102 (H): HA 4.750 4.750 4.681 0.069 RESID 102 (H): C 174.764 174.764 174.374 0.390 RESID 102 (H): CA 55.685 55.685 55.505 0.180 RESID 102 (H): CB 29.245 29.245 31.019 -1.774 RESID 102 (H): H 8.459 8.459 8.549 -0.090 RESID 103 (T): N 114.319 114.319 114.322 -0.003 RESID 103 (T): HA 4.345 4.345 4.420 -0.075 RESID 103 (T): C 175.087 175.087 174.825 0.262 RESID 103 (T): CA 61.976 61.976 61.200 0.776 RESID 103 (T): CB 69.831 69.831 68.880 0.951 RESID 103 (T): H 8.068 8.068 7.862 0.206 RESID 104 (G): N 111.143 111.143 115.534 -4.391 RESID 104 (G): C 174.757 174.757 174.606 0.151 RESID 104 (G): CA 45.602 45.602 44.816 0.787 RESID 104 (G): H 8.389 8.389 8.274 0.115 RESID 105 (G): N 108.642 108.642 108.081 0.561 RESID 105 (G): C 174.892 174.892 175.450 -0.558 RESID 105 (G): CA 45.602 45.602 45.072 0.530 RESID 105 (G): H 8.272 8.272 8.616 -0.344 RESID 106 (G): N 108.820 108.820 108.892 -0.072 RESID 106 (G): C 174.886 174.886 175.019 -0.133 RESID 106 (G): CA 45.602 45.602 44.534 1.068 RESID 106 (G): H 8.359 8.359 7.928 0.431 RESID 107 (G): N 108.550 108.550 106.528 2.022 RESID 107 (G): C 174.886 174.886 174.924 -0.038 RESID 107 (G): CA 45.602 45.602 44.638 0.964 RESID 107 (G): H 8.338 8.338 8.215 0.123 RESID 108 (G): N 108.519 108.519 107.190 1.329 RESID 108 (G): C 175.411 175.411 175.317 0.094 RESID 108 (G): CA 45.807 45.807 44.980 0.827 RESID 108 (G): H 8.336 8.336 8.189 0.147 RESID 109 (I): N 120.914 120.914 121.508 -0.594 RESID 109 (I): HA 3.976 3.976 3.935 0.041 RESID 109 (I): C 176.019 176.019 176.610 -0.591 RESID 109 (I): CA 62.927 62.927 63.125 -0.198 RESID 109 (I): CB 38.073 38.073 38.124 -0.051 RESID 109 (I): H 8.233 8.233 7.974 0.259 RESID 110 (D): N 121.149 121.149 117.327 3.822 RESID 110 (D): HA 4.252 4.252 4.772 -0.520 RESID 110 (D): C 177.648 177.648 178.892 -1.244 RESID 110 (D): CA 56.801 56.801 57.197 -0.396 RESID 110 (D): CB 40.181 40.181 40.498 -0.317 RESID 110 (D): H 8.369 8.369 8.833 -0.464 RESID 111 (R): N 119.198 119.198 120.096 -0.898 RESID 111 (R): HA 3.989 3.989 4.371 -0.382 RESID 111 (R): C 177.502 177.502 178.971 -1.469 RESID 111 (R): CA 58.720 58.720 58.325 0.395 RESID 111 (R): CB 30.103 30.103 30.029 0.074 RESID 111 (R): H 7.835 7.835 7.772 0.063 RESID 112 (L): N 118.935 118.935 120.545 -1.610 RESID 112 (L): HA 4.003 4.003 4.379 -0.376 RESID 112 (L): C 178.356 178.356 178.956 -0.600 RESID 112 (L): CA 58.235 58.235 57.696 0.539 RESID 112 (L): CB 41.743 41.743 41.390 0.353 RESID 112 (L): H 7.783 7.783 8.492 -0.709 RESID 113 (F): N 116.117 116.117 120.735 -4.618 RESID 113 (F): HA 4.084 4.084 4.221 -0.137 RESID 113 (F): C 177.092 177.092 177.570 -0.478 RESID 113 (F): CA 62.392 62.392 61.868 0.524 RESID 113 (F): CB 38.891 38.891 38.831 0.059 RESID 113 (F): H 8.072 8.072 8.527 -0.455 RESID 114 (L): N 118.710 118.710 119.899 -1.189 RESID 114 (L): HA 4.001 4.001 3.611 0.390 RESID 114 (L): C 178.210 178.210 178.564 -0.354 RESID 114 (L): CA 58.509 58.509 59.017 -0.508 RESID 114 (L): CB 41.784 41.784 41.776 0.008 RESID 114 (L): H 7.881 7.881 7.631 0.250 RESID 115 (W): N 117.801 117.801 120.942 -3.141 RESID 115 (W): HA 4.282 4.282 4.325 -0.043 RESID 115 (W): C 178.536 178.536 178.801 -0.265 RESID 115 (W): CA 60.744 60.744 60.636 0.108 RESID 115 (W): CB 29.125 29.125 29.609 -0.484 RESID 115 (W): H 7.925 7.925 7.686 0.239 RESID 116 (I): N 118.212 118.212 115.682 2.530 RESID 116 (I): HA 3.694 3.694 3.902 -0.208 RESID 116 (I): C 177.423 177.423 177.738 -0.315 RESID 116 (I): CA 65.987 65.987 64.807 1.180 RESID 116 (I): CB 38.151 38.151 37.338 0.813 RESID 116 (I): H 8.355 8.355 8.428 -0.073 RESID 117 (F): N 119.509 119.509 122.170 -2.661 RESID 117 (F): HA 4.094 4.094 4.236 -0.142 RESID 117 (F): C 177.389 177.389 176.530 0.859 RESID 117 (F): CA 61.945 61.945 60.477 1.468 RESID 117 (F): CB 38.939 38.939 39.012 -0.073 RESID 117 (F): H 8.419 8.419 7.510 0.909 RESID 118 (V): N 118.927 118.927 118.527 0.400 RESID 118 (V): HA 3.510 3.510 3.318 0.192 RESID 118 (V): C 177.452 177.452 177.700 -0.248 RESID 118 (V): CA 67.440 67.440 65.923 1.517 RESID 118 (V): CB 31.462 31.462 31.239 0.223 RESID 118 (V): H 8.509 8.509 8.017 0.492 RESID 119 (F): N 118.638 118.638 121.676 -3.038 RESID 119 (F): HA 4.040 4.040 4.283 -0.243 RESID 119 (F): C 177.403 177.403 176.923 0.480 RESID 119 (F): CA 62.603 62.603 60.831 1.772 RESID 119 (F): CB 39.145 39.145 39.150 -0.005 RESID 119 (F): H 8.477 8.477 7.739 0.738 RESID 120 (V): N 118.660 118.660 118.906 -0.246 RESID 120 (V): HA 3.467 3.467 3.232 0.235 RESID 120 (V): C 177.851 177.851 177.465 0.386 RESID 120 (V): CA 67.436 67.436 66.080 1.356 RESID 120 (V): CB 31.659 31.659 31.590 0.069 RESID 120 (V): H 8.705 8.705 7.654 1.051 RESID 121 (C): N 117.055 117.055 117.825 -0.770 RESID 121 (C): HA 3.902 3.902 3.997 -0.095 RESID 121 (C): C 177.629 177.629 176.286 1.343 RESID 121 (C): CA 64.339 64.339 63.727 0.612 RESID 121 (C): CB 26.789 26.789 26.664 0.125 RESID 121 (C): H 7.981 7.981 7.361 0.620 RESID 122 (V): N 120.422 120.422 121.828 -1.406 RESID 122 (V): HA 3.479 3.479 3.631 -0.152 RESID 122 (V): C 176.923 176.923 178.528 -1.605 RESID 122 (V): CA 67.261 67.261 66.905 0.356 RESID 122 (V): CB 32.126 32.126 31.508 0.618 RESID 122 (V): H 8.487 8.487 7.843 0.644 RESID 123 (F): N 117.927 117.927 119.753 -1.826 RESID 123 (F): HA 4.034 4.034 3.989 0.045 RESID 123 (F): C 178.151 178.151 177.441 0.710 RESID 123 (F): CA 62.094 62.094 61.732 0.362 RESID 123 (F): CB 38.637 38.637 38.412 0.225 RESID 123 (F): H 8.630 8.630 8.729 -0.099 RESID 124 (G): N 106.539 106.539 105.765 0.774 RESID 124 (G): C 174.290 174.290 175.714 -1.424 RESID 124 (G): CA 47.551 47.551 47.035 0.516 RESID 124 (G): H 8.689 8.689 7.678 1.011 RESID 125 (T): N 117.059 117.059 117.200 -0.141 RESID 125 (T): HA 3.649 3.649 3.879 -0.230 RESID 125 (T): C 176.231 176.231 176.706 -0.475 RESID 125 (T): CA 67.989 67.989 66.113 1.876 RESID 125 (T): H 7.553 7.553 8.273 -0.720 RESID 126 (I): N 119.538 119.538 121.569 -2.031 RESID 126 (I): HA 3.648 3.648 3.765 -0.117 RESID 126 (I): C 177.976 177.976 178.537 -0.561 RESID 126 (I): CA 65.715 65.715 63.028 2.687 RESID 126 (I): CB 37.830 37.830 36.194 1.635 RESID 126 (I): H 8.003 8.003 8.320 -0.317 RESID 127 (G): N 105.404 105.404 107.937 -2.533 RESID 127 (G): C 174.597 174.597 176.109 -1.512 RESID 127 (G): CA 47.569 47.569 46.836 0.733 RESID 127 (G): H 8.438 8.438 7.753 0.685 RESID 128 (M): N 117.893 117.893 118.631 -0.738 RESID 128 (M): HA 4.153 4.153 4.410 -0.257 RESID 128 (M): C 177.815 177.815 178.138 -0.323 RESID 128 (M): CA 58.198 58.198 58.084 0.114 RESID 128 (M): CB 32.113 32.113 33.057 -0.944 RESID 128 (M): H 7.821 7.821 7.651 0.170 RESID 129 (F): N 116.018 116.018 120.936 -4.918 RESID 129 (F): HA 4.134 4.134 4.240 -0.106 RESID 129 (F): C 175.863 175.863 175.677 0.186 RESID 129 (F): CA 59.815 59.815 60.615 -0.800 RESID 129 (F): CB 39.090 39.090 39.205 -0.115 RESID 129 (F): H 7.797 7.797 8.236 -0.439 RESID 130 (L): N 115.806 115.806 117.331 -1.525 RESID 130 (L): HA 4.338 4.338 4.177 0.161 RESID 130 (L): C 177.219 177.219 177.299 -0.080 RESID 130 (L): CA 55.467 55.467 54.529 0.938 RESID 130 (L): CB 42.424 42.424 41.853 0.571 RESID 130 (L): H 7.745 7.745 7.457 0.288 RESID 131 (Q): N 118.630 118.630 119.683 -1.053 RESID 131 (Q): HA 4.104 4.104 4.141 -0.037 RESID 131 (Q): CA 60.319 60.319 57.857 2.462 RESID 131 (Q): CB 26.821 26.821 27.724 -0.903 RESID 131 (Q): H 7.808 7.808 7.388 0.420 RESID 132 (P): HA 4.373 4.373 4.376 -0.003 RESID 132 (P): C 177.739 177.739 177.016 0.723 RESID 132 (P): CA 65.383 65.383 62.542 2.841 RESID 132 (P): CB 31.526 31.526 32.211 -0.685 RESID 133 (L): N 115.632 115.632 118.073 -2.441 RESID 133 (L): HA 4.064 4.064 4.208 -0.144 RESID 133 (L): C 176.918 176.918 176.586 0.332 RESID 133 (L): CA 56.401 56.401 56.620 -0.219 RESID 133 (L): CB 41.989 41.989 42.168 -0.179 RESID 133 (L): H 7.689 7.689 8.226 -0.537 RESID 134 (F): N 114.807 114.807 116.698 -1.891 RESID 134 (F): HA 4.529 4.529 4.565 -0.036 RESID 134 (F): C 175.245 175.245 175.572 -0.327 RESID 134 (F): CA 57.738 57.738 57.747 -0.009 RESID 134 (F): CB 39.609 39.609 40.016 -0.407 RESID 134 (F): H 7.679 7.679 7.578 0.101 RESID 135 (Q): N 118.318 118.318 122.102 -3.784 RESID 135 (Q): HA 4.315 4.315 4.045 0.270 RESID 135 (Q): C 175.361 175.361 175.418 -0.057 RESID 135 (Q): CA 56.107 56.107 57.513 -1.406 RESID 135 (Q): CB 29.866 29.866 28.849 1.016 RESID 135 (Q): H 7.651 7.651 8.850 -1.199 RESID 136 (E): N 120.684 120.684 120.345 0.339 RESID 136 (E): HA 4.311 4.311 4.272 0.039 RESID 136 (E): C 175.153 175.153 175.673 -0.520 RESID 136 (E): CA 56.475 56.475 56.659 -0.184 RESID 136 (E): CB 30.232 30.232 29.129 1.103 RESID 136 (E): H 8.109 8.109 8.595 -0.486 N HA C CA CB H RESID 4 (E): -3.564 -0.368 0.580 1.075 -0.369 -0.587 RESID 5 (E): 0.850 -0.146 -0.403 0.381 0.707 -0.218 RESID 6 (E): -1.152 0.002 ----- -2.625 0.854 -0.622 RESID 7 (P): ----- -0.127 0.134 0.308 -0.027 ----- RESID 8 (L): 1.131 -0.246 0.332 0.917 -0.015 -0.040 RESID 9 (F): -1.238 0.023 1.094 0.437 -0.147 0.432 RESID 10 (Y): -2.273 0.117 0.854 -0.103 -0.097 0.185 RESID 11 (T): 1.158 0.637 -0.436 1.753 0.034 -0.039 RESID 12 (I): -0.240 -0.063 -1.339 0.581 0.995 -0.046 RESID 13 (N): -3.693 0.034 -1.828 -0.104 1.151 0.284 RESID 14 (L): -3.087 0.422 -0.043 0.406 0.033 0.519 RESID 15 (I): -2.213 -0.044 ----- 0.474 -0.506 0.864 RESID 17 (P): ----- -0.263 -1.333 0.898 0.003 ----- RESID 18 (C): -4.794 -0.165 0.340 1.057 -0.223 -0.330 RESID 19 (V): 4.403 -0.380 0.209 1.764 1.139 0.683 RESID 20 (L): -0.948 0.008 -0.815 0.511 0.169 0.659 RESID 21 (I): -0.668 0.104 -1.026 -0.162 0.234 -0.136 RESID 22 (T): -1.162 -0.176 -0.462 0.966 0.076 0.275 RESID 23 (S): -1.497 0.006 -1.478 2.323 0.169 0.226 RESID 24 (L): -1.655 -0.165 -1.712 0.543 1.013 0.361 RESID 25 (A): -2.167 -0.252 -1.884 0.726 -0.391 0.238 RESID 26 (I): -3.552 0.155 0.016 -0.124 -0.360 -0.059 RESID 27 (L): -0.895 -0.004 -0.753 0.653 0.408 -0.351 RESID 28 (V): -5.155 -0.258 0.216 0.016 0.177 0.434 RESID 29 (F): -0.083 -0.100 -1.339 0.350 0.694 0.028 RESID 30 (Y): -2.201 -0.150 -0.950 -0.998 0.156 0.425 RESID 31 (L): 1.885 -0.083 ----- 1.361 -0.178 -0.111 RESID 32 (P): ----- ----- 0.683 ----- ----- ----- RESID 33 (S): -0.562 -0.111 -0.211 2.411 ----- 0.107 RESID 34 (D): -4.561 -0.075 0.259 -0.951 0.048 -0.551 RESID 35 (C): -5.292 -0.700 0.059 1.622 -1.019 -0.451 RESID 36 (G): -0.127 ----- -0.172 1.446 ----- 0.333 RESID 37 (E): 1.192 0.033 -1.652 -0.874 -0.002 -0.096 RESID 38 (K): 4.874 -0.014 -1.624 -0.144 -0.295 0.198 RESID 39 (M): -0.454 -0.144 0.529 -0.092 -0.498 0.495 RESID 40 (T): 2.477 -0.299 -1.030 1.468 ----- 0.360 RESID 41 (L): -2.662 -0.264 -0.861 1.084 ----- 0.469 RESID 42 (C): -2.014 -0.193 -0.567 1.923 0.016 0.308 RESID 43 (I): 0.549 -0.252 -0.576 0.649 0.450 0.754 RESID 44 (S): -1.391 -0.170 -0.399 1.316 -0.020 0.560 RESID 45 (V): -1.569 -0.140 -0.532 0.034 -0.025 -0.560 RESID 46 (L): 0.065 -0.207 1.508 1.005 0.205 0.479 RESID 47 (L): 0.309 0.091 -0.305 0.189 0.523 1.347 RESID 48 (A): 0.059 -0.126 -0.854 0.537 -0.033 0.678 RESID 49 (L): 0.024 -0.165 -0.865 0.938 0.904 0.721 RESID 50 (T): -0.033 -0.484 -0.704 2.784 ----- 0.188 RESID 51 (V): -2.895 -0.053 -0.831 0.537 0.487 0.522 RESID 52 (F): 1.522 -0.185 -1.064 -0.454 0.944 0.847 RESID 53 (L): -3.909 -0.178 0.778 -0.222 0.209 0.702 RESID 54 (L): 0.376 -0.203 0.678 0.489 0.013 0.045 RESID 55 (L): -2.986 0.129 -0.050 -0.824 0.424 0.445 RESID 56 (I): 0.380 -0.286 -0.601 0.420 -0.321 0.176 RESID 57 (S): 0.645 -0.009 -0.591 0.039 0.330 0.023 RESID 58 (K): -1.118 -0.083 0.082 -1.342 -2.237 0.071 RESID 59 (I): -3.029 -0.291 -0.085 3.782 -2.740 0.166 RESID 60 (V): -3.655 0.284 ----- -0.921 1.397 -0.722 RESID 61 (P): ----- 0.016 ----- 0.239 0.563 ----- RESID 62 (P): ----- 0.142 -1.058 -1.301 0.030 ----- RESID 63 (T): -1.094 0.176 -0.424 -3.541 0.928 -0.128 RESID 64 (S): 2.550 -0.176 1.807 0.672 -0.750 0.483 RESID 65 (S): -0.451 -0.243 -0.294 -0.559 -0.416 -0.315 RESID 66 (D): -0.028 -0.192 0.097 -0.485 -0.174 -0.218 RESID 67 (S): 0.952 -0.134 ----- -0.356 -0.184 0.238 RESID 68 (P): ----- -0.112 0.239 0.627 -1.130 ----- RESID 69 (S): 2.196 -0.183 -0.309 -0.526 0.621 -0.227 RESID 70 (V): -6.571 -0.335 0.150 1.370 -0.007 -0.159 RESID 71 (G): 0.633 ----- -0.261 0.729 ----- -0.014 RESID 72 (E): -1.455 0.179 -0.365 0.868 0.636 0.379 RESID 73 (Y): -0.468 -0.301 1.564 0.638 0.954 0.838 RESID 74 (L): 1.852 0.052 -0.960 1.052 1.029 0.898 RESID 75 (M): 0.071 0.068 -0.241 -0.030 0.092 0.431 RESID 76 (F): 1.105 -0.300 -0.545 0.892 0.837 1.303 RESID 77 (T): -1.597 -0.379 -0.383 1.066 -0.518 -0.716 RESID 78 (M): -1.342 -0.147 1.292 -0.390 0.080 0.001 RESID 79 (V): 2.767 -0.250 -1.498 0.300 0.461 0.580 RESID 80 (L): -0.084 -0.273 1.366 0.310 -0.304 0.424 RESID 81 (V): 0.445 -0.081 -0.477 0.001 -0.034 0.259 RESID 82 (T): 0.507 -0.335 -0.055 1.460 -0.328 -0.440 RESID 83 (F): -1.224 -0.207 0.287 0.842 -0.129 0.865 RESID 84 (S): 2.719 -0.218 -0.502 2.102 -0.395 0.071 RESID 85 (I): 0.977 -0.199 0.251 1.805 1.013 0.523 RESID 86 (V): -2.149 -0.110 -0.663 0.130 0.678 0.613 RESID 87 (T): 4.411 -0.041 -0.746 1.106 ----- 0.266 RESID 88 (S): -2.483 -0.326 -1.549 0.043 -0.124 -0.188 RESID 89 (V): 0.033 -0.450 ----- 2.237 ----- 0.679 RESID 90 (C): -3.426 0.105 -1.307 0.182 -0.242 0.165 RESID 91 (V): -3.400 -0.117 -2.121 -2.181 0.141 0.216 RESID 92 (L): 0.927 0.296 -0.425 -1.737 -0.456 0.302 RESID 93 (N): 2.320 -0.051 1.589 1.218 -1.084 -0.129 RESID 94 (V): -4.761 -0.042 0.566 0.950 -0.287 -0.533 RESID 95 (H): -3.524 -0.124 -0.740 0.651 -1.550 0.189 RESID 96 (H): 4.545 0.252 ----- -1.125 -0.402 -0.112 RESID 97 (R): ----- -0.296 1.588 0.367 -0.326 ----- RESID 98 (S): -2.348 -0.314 ----- -0.274 -1.868 -0.282 RESID 99 (P): ----- 0.008 0.138 -0.588 -0.085 ----- RESID 100 (E): 1.445 -0.274 1.383 0.623 -1.881 0.392 RESID 101 (T): 0.629 -0.458 -0.150 0.241 -0.168 -0.498 RESID 102 (H): 0.151 0.069 0.390 0.180 -1.774 -0.090 RESID 103 (T): -0.003 -0.075 0.262 0.776 0.951 0.206 RESID 104 (G): -4.391 ----- 0.151 0.787 ----- 0.115 RESID 105 (G): 0.561 ----- -0.558 0.530 ----- -0.344 RESID 106 (G): -0.072 ----- -0.133 1.068 ----- 0.431 RESID 107 (G): 2.022 ----- -0.038 0.964 ----- 0.123 RESID 108 (G): 1.329 ----- 0.094 0.827 ----- 0.147 RESID 109 (I): -0.594 0.041 -0.591 -0.198 -0.051 0.259 RESID 110 (D): 3.822 -0.520 -1.244 -0.396 -0.317 -0.464 RESID 111 (R): -0.898 -0.382 -1.469 0.395 0.074 0.063 RESID 112 (L): -1.610 -0.376 -0.600 0.539 0.353 -0.709 RESID 113 (F): -4.618 -0.137 -0.478 0.524 0.059 -0.455 RESID 114 (L): -1.189 0.390 -0.354 -0.508 0.008 0.250 RESID 115 (W): -3.141 -0.043 -0.265 0.108 -0.484 0.239 RESID 116 (I): 2.530 -0.208 -0.315 1.180 0.813 -0.073 RESID 117 (F): -2.661 -0.142 0.859 1.468 -0.073 0.909 RESID 118 (V): 0.400 0.192 -0.248 1.517 0.223 0.492 RESID 119 (F): -3.038 -0.243 0.480 1.772 -0.005 0.738 RESID 120 (V): -0.246 0.235 0.386 1.356 0.069 1.051 RESID 121 (C): -0.770 -0.095 1.343 0.612 0.125 0.620 RESID 122 (V): -1.406 -0.152 -1.605 0.356 0.618 0.644 RESID 123 (F): -1.826 0.045 0.710 0.362 0.225 -0.099 RESID 124 (G): 0.774 ----- -1.424 0.516 ----- 1.011 RESID 125 (T): -0.141 -0.230 -0.475 1.876 ----- -0.720 RESID 126 (I): -2.031 -0.117 -0.561 2.687 1.635 -0.317 RESID 127 (G): -2.533 ----- -1.512 0.733 ----- 0.685 RESID 128 (M): -0.738 -0.257 -0.323 0.114 -0.944 0.170 RESID 129 (F): -4.918 -0.106 0.186 -0.800 -0.115 -0.439 RESID 130 (L): -1.525 0.161 -0.080 0.938 0.571 0.288 RESID 131 (Q): -1.053 -0.037 ----- 2.462 -0.903 0.420 RESID 132 (P): ----- -0.003 0.723 2.841 -0.685 ----- RESID 133 (L): -2.441 -0.144 0.332 -0.219 -0.179 -0.537 RESID 134 (F): -1.891 -0.036 -0.327 -0.009 -0.407 0.101 RESID 135 (Q): -3.784 0.270 -0.057 -1.406 1.016 -1.199 RESID 136 (E): 0.339 0.039 -0.520 -0.184 1.103 -0.486 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 124 Average Difference: 0.808 +/- 2.238 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 133 Average Difference: 0.090 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 123 Average Difference: 0.243 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 132 Average Difference: -0.488 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.719 ppm Count: 116 Average Difference: -0.016 +/- 0.722 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 124 Average Difference: -0.159 +/- 0.466 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.260 0.396 RESID 3 (A): HA 4.206 4.206 4.510 -0.304 RESID 3 (A): C 178.133 178.133 176.803 1.330 RESID 3 (A): CA 53.685 53.685 52.296 1.389 RESID 3 (A): CB 19.083 19.083 20.091 -1.008 RESID 3 (A): H 8.402 8.402 7.726 0.676 RESID 4 (E): N 117.439 117.439 121.430 -3.991 RESID 4 (E): HA 4.129 4.129 4.350 -0.221 RESID 4 (E): C 176.534 176.534 176.345 0.189 RESID 4 (E): CA 57.424 57.424 56.810 0.614 RESID 4 (E): CB 29.884 29.884 30.158 -0.274 RESID 4 (E): H 8.219 8.219 8.785 -0.566 RESID 5 (E): N 118.815 118.815 117.640 1.175 RESID 5 (E): HA 4.211 4.211 4.413 -0.202 RESID 5 (E): C 176.604 176.604 177.275 -0.671 RESID 5 (E): CA 56.951 56.951 56.706 0.245 RESID 5 (E): CB 29.962 29.962 29.711 0.251 RESID 5 (E): H 7.992 7.992 8.287 -0.295 RESID 6 (E): N 121.446 121.446 122.848 -1.402 RESID 6 (E): HA 4.184 4.184 4.244 -0.060 RESID 6 (E): CA 57.421 57.421 60.573 -3.152 RESID 6 (E): CB 28.983 28.983 28.113 0.871 RESID 6 (E): H 8.148 8.148 8.496 -0.348 RESID 7 (P): HA 4.263 4.263 4.435 -0.172 RESID 7 (P): C 178.717 178.717 178.805 -0.088 RESID 7 (P): CA 65.529 65.529 65.039 0.490 RESID 7 (P): CB 31.323 31.323 31.295 0.028 RESID 8 (L): N 119.642 119.642 119.197 0.445 RESID 8 (L): HA 3.952 3.952 4.191 -0.239 RESID 8 (L): C 177.905 177.905 178.396 -0.491 RESID 8 (L): CA 57.931 57.931 57.170 0.761 RESID 8 (L): CB 41.773 41.773 40.869 0.904 RESID 8 (L): H 8.222 8.222 8.139 0.083 RESID 9 (F): N 118.625 118.625 118.009 0.616 RESID 9 (F): HA 4.172 4.172 4.198 -0.026 RESID 9 (F): C 177.620 177.620 177.553 0.067 RESID 9 (F): CA 61.072 61.072 61.815 -0.743 RESID 9 (F): CB 38.838 38.838 38.825 0.013 RESID 9 (F): H 8.071 8.071 7.845 0.226 RESID 10 (Y): N 117.829 117.829 120.150 -2.321 RESID 10 (Y): HA 4.190 4.190 4.176 0.014 RESID 10 (Y): C 177.743 177.743 177.751 -0.008 RESID 10 (Y): CA 61.209 61.209 62.269 -1.060 RESID 10 (Y): CB 38.715 38.715 38.925 -0.209 RESID 10 (Y): H 8.204 8.204 7.933 0.271 RESID 11 (T): N 115.545 115.545 115.059 0.486 RESID 11 (T): HA 3.875 3.875 3.920 -0.045 RESID 11 (T): C 175.937 175.937 176.867 -0.930 RESID 11 (T): CA 67.187 67.187 65.955 1.232 RESID 11 (T): CB 68.579 68.579 68.375 0.204 RESID 11 (T): H 7.934 7.934 7.639 0.295 RESID 12 (I): N 120.096 120.096 121.033 -0.937 RESID 12 (I): HA 3.682 3.682 3.593 0.089 RESID 12 (I): C 175.863 175.863 177.605 -1.742 RESID 12 (I): CA 64.821 64.821 65.361 -0.540 RESID 12 (I): CB 37.956 37.956 37.479 0.477 RESID 12 (I): H 8.172 8.172 7.615 0.557 RESID 13 (N): N 114.444 114.444 117.344 -2.900 RESID 13 (N): HA 4.393 4.393 4.497 -0.104 RESID 13 (N): C 174.880 174.880 176.483 -1.603 RESID 13 (N): CA 55.257 55.257 55.708 -0.451 RESID 13 (N): CB 39.546 39.546 38.724 0.822 RESID 13 (N): H 7.731 7.731 7.601 0.130 RESID 14 (L): N 115.306 115.306 119.085 -3.779 RESID 14 (L): HA 4.346 4.346 3.994 0.352 RESID 14 (L): C 177.427 177.427 177.483 -0.056 RESID 14 (L): CA 56.370 56.370 56.262 0.108 RESID 14 (L): CB 41.766 41.766 42.543 -0.777 RESID 14 (L): H 7.381 7.381 7.432 -0.051 RESID 15 (I): N 117.935 117.935 119.849 -1.914 RESID 15 (I): HA 3.598 3.598 3.608 -0.010 RESID 15 (I): CA 65.452 65.452 64.776 0.676 RESID 15 (I): CB 37.681 37.681 38.063 -0.382 RESID 15 (I): H 8.135 8.135 7.367 0.768 RESID 17 (P): HA 4.046 4.046 4.336 -0.290 RESID 17 (P): C 177.518 177.518 178.789 -1.271 RESID 17 (P): CA 66.645 66.645 65.491 1.154 RESID 17 (P): CB 30.966 30.966 30.827 0.139 RESID 18 (C): N 113.411 113.411 118.151 -4.740 RESID 18 (C): HA 3.951 3.951 4.024 -0.073 RESID 18 (C): C 177.617 177.617 176.848 0.769 RESID 18 (C): CA 64.488 64.488 63.188 1.300 RESID 18 (C): CB 26.768 26.768 27.407 -0.639 RESID 18 (C): H 7.338 7.338 7.411 -0.073 RESID 19 (V): N 121.720 121.720 118.171 3.549 RESID 19 (V): HA 3.521 3.521 3.810 -0.289 RESID 19 (V): C 178.069 178.069 177.504 0.565 RESID 19 (V): CA 67.065 67.065 65.797 1.268 RESID 19 (V): CB 31.752 31.752 31.396 0.356 RESID 19 (V): H 8.587 8.587 7.623 0.964 RESID 20 (L): N 121.731 121.731 121.175 0.556 RESID 20 (L): HA 4.021 4.021 3.913 0.108 RESID 20 (L): C 177.989 177.989 179.191 -1.202 RESID 20 (L): CA 58.649 58.649 57.971 0.678 RESID 20 (L): CB 41.934 41.934 41.806 0.128 RESID 20 (L): H 8.344 8.344 7.216 1.128 RESID 21 (I): N 117.403 117.403 118.853 -1.450 RESID 21 (I): HA 3.669 3.669 3.598 0.071 RESID 21 (I): C 176.947 176.947 177.938 -0.991 RESID 21 (I): CA 65.356 65.356 65.716 -0.360 RESID 21 (I): CB 37.918 37.918 37.816 0.101 RESID 21 (I): H 8.371 8.371 8.537 -0.166 RESID 22 (T): N 115.544 115.544 116.610 -1.066 RESID 22 (T): HA 3.681 3.681 3.972 -0.291 RESID 22 (T): C 176.073 176.073 176.556 -0.483 RESID 22 (T): CA 68.152 68.152 67.150 1.002 RESID 22 (T): CB 68.428 68.428 68.567 -0.139 RESID 22 (T): H 7.829 7.829 7.640 0.189 RESID 23 (S): N 116.192 116.192 117.986 -1.794 RESID 23 (S): HA 4.023 4.023 4.106 -0.083 RESID 23 (S): C 175.279 175.279 176.643 -1.364 RESID 23 (S): CA 63.884 63.884 61.350 2.534 RESID 23 (S): CB 62.971 62.971 62.991 -0.020 RESID 23 (S): H 8.069 8.069 7.951 0.118 RESID 24 (L): N 120.855 120.855 121.990 -1.135 RESID 24 (L): HA 3.981 3.981 4.052 -0.071 RESID 24 (L): C 177.542 177.542 178.358 -0.816 RESID 24 (L): CA 58.036 58.036 57.698 0.338 RESID 24 (L): CB 41.941 41.941 41.755 0.187 RESID 24 (L): H 7.858 7.858 7.571 0.287 RESID 25 (A): N 119.507 119.507 121.682 -2.175 RESID 25 (A): HA 3.940 3.940 3.983 -0.043 RESID 25 (A): C 177.915 177.915 179.912 -1.997 RESID 25 (A): CA 55.612 55.612 54.934 0.678 RESID 25 (A): CB 18.251 18.251 18.114 0.137 RESID 25 (A): H 8.141 8.141 7.426 0.715 RESID 26 (I): N 115.689 115.689 119.361 -3.672 RESID 26 (I): HA 3.798 3.798 3.889 -0.091 RESID 26 (I): C 177.729 177.729 177.957 -0.228 RESID 26 (I): CA 65.340 65.340 65.643 -0.303 RESID 26 (I): CB 37.830 37.830 38.070 -0.240 RESID 26 (I): H 8.012 8.012 7.822 0.190 RESID 27 (L): N 118.567 118.567 119.508 -0.941 RESID 27 (L): HA 4.006 4.006 3.965 0.041 RESID 27 (L): C 178.364 178.364 179.274 -0.910 RESID 27 (L): CA 58.737 58.737 57.980 0.757 RESID 27 (L): CB 41.837 41.837 41.436 0.401 RESID 27 (L): H 8.045 8.045 8.309 -0.264 RESID 28 (V): N 113.720 113.720 118.878 -5.158 RESID 28 (V): HA 3.575 3.575 3.713 -0.138 RESID 28 (V): C 177.809 177.809 177.890 -0.081 RESID 28 (V): CA 66.013 66.013 65.939 0.075 RESID 28 (V): CB 32.050 32.050 31.349 0.701 RESID 28 (V): H 8.008 8.008 7.441 0.567 RESID 29 (F): N 115.458 115.458 117.769 -2.311 RESID 29 (F): HA 4.209 4.209 4.298 -0.089 RESID 29 (F): C 176.366 176.366 178.088 -1.722 RESID 29 (F): CA 60.858 60.858 61.546 -0.688 RESID 29 (F): CB 39.597 39.597 38.868 0.729 RESID 29 (F): H 7.915 7.915 7.620 0.295 RESID 30 (Y): N 115.649 115.649 116.038 -0.389 RESID 30 (Y): HA 4.241 4.241 4.437 -0.196 RESID 30 (Y): C 175.388 175.388 175.979 -0.591 RESID 30 (Y): CA 59.386 59.386 60.320 -0.934 RESID 30 (Y): CB 39.640 39.640 39.267 0.373 RESID 30 (Y): H 8.002 8.002 7.845 0.157 RESID 31 (L): N 121.144 121.144 120.604 0.540 RESID 31 (L): HA 4.448 4.448 4.699 -0.251 RESID 31 (L): CA 54.149 54.149 52.486 1.663 RESID 31 (L): CB 42.336 42.336 43.174 -0.838 RESID 31 (L): H 7.514 7.514 7.233 0.281 RESID 32 (P): C 176.530 176.530 176.177 0.353 RESID 33 (S): N 115.448 115.448 120.956 -5.508 RESID 33 (S): HA 4.317 4.317 4.565 -0.248 RESID 33 (S): C 174.174 174.174 172.480 1.694 RESID 33 (S): CA 59.954 59.954 57.759 2.195 RESID 33 (S): H 8.370 8.370 8.271 0.099 RESID 34 (D): N 119.694 119.694 121.502 -1.808 RESID 34 (D): HA 4.585 4.585 4.387 0.198 RESID 34 (D): C 175.971 175.971 176.363 -0.392 RESID 34 (D): CA 54.442 54.442 54.686 -0.244 RESID 34 (D): CB 41.240 41.240 41.237 0.003 RESID 34 (D): H 8.209 8.209 8.491 -0.282 RESID 35 (C): N 114.872 114.872 118.768 -3.896 RESID 35 (C): HA 4.203 4.203 4.609 -0.406 RESID 35 (C): C 175.147 175.147 176.176 -1.029 RESID 35 (C): CA 61.121 61.121 59.297 1.823 RESID 35 (C): CB 27.886 27.886 28.203 -0.317 RESID 35 (C): H 7.750 7.750 8.446 -0.696 RESID 36 (G): N 110.059 110.059 107.642 2.417 RESID 36 (G): C 174.391 174.391 175.213 -0.822 RESID 36 (G): CA 46.287 46.287 45.407 0.880 RESID 36 (G): H 8.357 8.357 8.223 0.134 RESID 37 (E): N 121.785 121.785 120.757 1.028 RESID 37 (E): HA 4.066 4.066 4.066 0.000 RESID 37 (E): C 176.536 176.536 177.816 -1.280 RESID 37 (E): CA 58.526 58.526 59.073 -0.547 RESID 37 (E): CB 29.730 29.730 29.834 -0.104 RESID 37 (E): H 8.359 8.359 8.428 -0.069 RESID 38 (K): N 123.927 123.927 118.457 5.470 RESID 38 (K): HA 4.123 4.123 4.058 0.065 RESID 38 (K): C 177.544 177.544 178.865 -1.321 RESID 38 (K): CA 58.569 58.569 58.514 0.055 RESID 38 (K): CB 31.677 31.677 31.742 -0.065 RESID 38 (K): H 8.226 8.226 8.173 0.053 RESID 39 (M): N 117.932 117.932 118.834 -0.902 RESID 39 (M): HA 4.135 4.135 4.322 -0.187 RESID 39 (M): C 178.602 178.602 178.174 0.428 RESID 39 (M): CA 58.851 58.851 59.365 -0.514 RESID 39 (M): CB 32.220 32.220 32.488 -0.268 RESID 39 (M): H 8.262 8.262 7.904 0.358 RESID 40 (T): N 117.201 117.201 115.253 1.948 RESID 40 (T): HA 3.673 3.673 4.048 -0.375 RESID 40 (T): C 175.927 175.927 176.450 -0.523 RESID 40 (T): CA 67.352 67.352 66.215 1.137 RESID 40 (T): H 8.341 8.341 7.630 0.711 RESID 41 (L): N 120.040 120.040 122.977 -2.937 RESID 41 (L): HA 4.052 4.052 4.100 -0.048 RESID 41 (L): C 177.809 177.809 177.714 0.095 RESID 41 (L): CA 58.387 58.387 58.162 0.225 RESID 41 (L): H 8.181 8.181 7.468 0.713 RESID 42 (C): N 117.556 117.556 117.560 -0.004 RESID 42 (C): HA 3.952 3.952 3.993 -0.041 RESID 42 (C): C 176.460 176.460 176.823 -0.363 RESID 42 (C): CA 64.496 64.496 63.666 0.830 RESID 42 (C): CB 26.833 26.833 27.276 -0.442 RESID 42 (C): H 7.949 7.949 7.516 0.433 RESID 43 (I): N 117.336 117.336 119.986 -2.650 RESID 43 (I): HA 3.629 3.629 3.635 -0.006 RESID 43 (I): C 177.256 177.256 177.672 -0.416 RESID 43 (I): CA 65.075 65.075 65.650 -0.575 RESID 43 (I): CB 37.944 37.944 37.903 0.041 RESID 43 (I): H 8.347 8.347 7.571 0.776 RESID 44 (S): N 116.243 116.243 116.092 0.151 RESID 44 (S): HA 4.083 4.083 4.094 -0.011 RESID 44 (S): C 176.305 176.305 176.439 -0.134 RESID 44 (S): CA 63.348 63.348 62.840 0.508 RESID 44 (S): CB 62.954 62.954 63.062 -0.108 RESID 44 (S): H 8.064 8.064 8.048 0.016 RESID 45 (V): N 120.333 120.333 121.484 -1.151 RESID 45 (V): HA 3.516 3.516 3.632 -0.116 RESID 45 (V): C 177.247 177.247 177.601 -0.354 RESID 45 (V): CA 66.938 66.938 66.677 0.261 RESID 45 (V): CB 31.760 31.760 31.744 0.016 RESID 45 (V): H 8.036 8.036 8.270 -0.234 RESID 46 (L): N 119.430 119.430 119.922 -0.492 RESID 46 (L): HA 3.948 3.948 3.957 -0.009 RESID 46 (L): C 180.032 180.032 178.877 1.155 RESID 46 (L): CA 58.526 58.526 57.983 0.543 RESID 46 (L): CB 41.985 41.985 41.746 0.239 RESID 46 (L): H 7.959 7.959 7.420 0.539 RESID 47 (L): N 121.110 121.110 120.075 1.035 RESID 47 (L): HA 3.998 3.998 3.850 0.148 RESID 47 (L): C 177.985 177.985 178.478 -0.493 RESID 47 (L): CA 58.439 58.439 58.218 0.221 RESID 47 (L): CB 42.046 42.046 41.771 0.275 RESID 47 (L): H 8.695 8.695 7.740 0.955 RESID 48 (A): N 121.251 121.251 121.551 -0.300 RESID 48 (A): HA 3.845 3.845 4.006 -0.161 RESID 48 (A): C 178.834 178.834 180.075 -1.241 RESID 48 (A): CA 55.709 55.709 55.218 0.491 RESID 48 (A): CB 18.133 18.133 18.280 -0.147 RESID 48 (A): H 8.272 8.272 7.775 0.497 RESID 49 (L): N 116.290 116.290 118.322 -2.032 RESID 49 (L): HA 3.997 3.997 4.324 -0.327 RESID 49 (L): C 178.068 178.068 179.439 -1.371 RESID 49 (L): CA 58.308 58.308 57.845 0.463 RESID 49 (L): CB 41.946 41.946 41.141 0.805 RESID 49 (L): H 8.526 8.526 8.261 0.265 RESID 50 (T): N 115.495 115.495 117.229 -1.734 RESID 50 (T): HA 3.692 3.692 4.024 -0.332 RESID 50 (T): C 176.061 176.061 176.978 -0.917 RESID 50 (T): CA 68.786 68.786 67.770 1.016 RESID 50 (T): H 7.996 7.996 8.279 -0.283 RESID 51 (V): N 119.977 119.977 121.903 -1.926 RESID 51 (V): HA 3.496 3.496 3.594 -0.098 RESID 51 (V): C 177.063 177.063 178.045 -0.982 RESID 51 (V): CA 67.363 67.363 66.797 0.565 RESID 51 (V): CB 31.618 31.618 31.591 0.027 RESID 51 (V): H 8.145 8.145 8.161 -0.016 RESID 52 (F): N 118.836 118.836 118.630 0.206 RESID 52 (F): HA 4.102 4.102 4.348 -0.246 RESID 52 (F): C 176.721 176.721 177.635 -0.914 RESID 52 (F): CA 61.639 61.639 61.518 0.121 RESID 52 (F): CB 39.329 39.329 38.915 0.414 RESID 52 (F): H 8.354 8.354 7.515 0.839 RESID 53 (L): N 117.271 117.271 121.182 -3.911 RESID 53 (L): HA 3.872 3.872 4.025 -0.153 RESID 53 (L): C 179.184 179.184 178.526 0.658 RESID 53 (L): CA 57.857 57.857 58.723 -0.866 RESID 53 (L): CB 41.995 41.995 42.075 -0.080 RESID 53 (L): H 8.438 8.438 8.508 -0.070 RESID 54 (L): N 119.310 119.310 118.625 0.685 RESID 54 (L): HA 4.007 4.007 3.909 0.098 RESID 54 (L): C 179.224 179.224 179.196 0.028 RESID 54 (L): CA 58.088 58.088 57.875 0.213 RESID 54 (L): CB 42.029 42.029 41.701 0.328 RESID 54 (L): H 8.147 8.147 8.244 -0.097 RESID 55 (L): N 118.400 118.400 120.123 -1.723 RESID 55 (L): HA 4.100 4.100 3.923 0.177 RESID 55 (L): C 178.974 178.974 178.749 0.225 RESID 55 (L): CA 57.861 57.861 58.125 -0.264 RESID 55 (L): CB 41.972 41.972 42.172 -0.200 RESID 55 (L): H 8.096 8.096 7.448 0.648 RESID 56 (I): N 115.919 115.919 117.732 -1.813 RESID 56 (I): HA 3.856 3.856 3.633 0.223 RESID 56 (I): C 176.763 176.763 178.326 -1.563 RESID 56 (I): CA 63.511 63.511 65.236 -1.725 RESID 56 (I): CB 37.689 37.689 37.987 -0.298 RESID 56 (I): H 8.028 8.028 7.641 0.387 RESID 57 (S): N 114.862 114.862 114.148 0.714 RESID 57 (S): HA 4.178 4.178 4.255 -0.077 RESID 57 (S): C 175.258 175.258 175.787 -0.529 RESID 57 (S): CA 60.946 60.946 61.117 -0.171 RESID 57 (S): CB 63.558 63.558 63.266 0.292 RESID 57 (S): H 7.689 7.689 7.938 -0.249 RESID 58 (K): N 118.080 118.080 119.432 -1.352 RESID 58 (K): HA 4.287 4.287 4.315 -0.028 RESID 58 (K): C 176.668 176.668 176.020 0.648 RESID 58 (K): CA 56.107 56.107 56.714 -0.607 RESID 58 (K): CB 32.064 32.064 33.397 -1.333 RESID 58 (K): H 7.595 7.595 7.626 -0.031 RESID 59 (I): N 116.926 116.926 118.417 -1.491 RESID 59 (I): HA 4.034 4.034 3.839 0.195 RESID 59 (I): C 175.226 175.226 174.633 0.593 RESID 59 (I): CA 62.384 62.384 61.429 0.955 RESID 59 (I): CB 38.073 38.073 36.788 1.285 RESID 59 (I): H 7.706 7.706 7.442 0.264 RESID 60 (V): N 119.235 119.235 126.039 -6.804 RESID 60 (V): HA 4.326 4.326 4.406 -0.080 RESID 60 (V): CA 59.747 59.747 59.464 0.283 RESID 60 (V): CB 32.266 32.266 31.384 0.882 RESID 60 (V): H 7.586 7.586 8.310 -0.724 RESID 61 (P): HA 4.644 4.644 4.553 0.091 RESID 61 (P): CA 61.521 61.521 61.421 0.100 RESID 61 (P): CB 31.136 31.136 31.434 -0.298 RESID 62 (P): HA 4.491 4.491 4.471 0.020 RESID 62 (P): C 176.912 176.912 177.195 -0.283 RESID 62 (P): CA 63.243 63.243 65.197 -1.954 RESID 62 (P): CB 31.878 31.878 32.217 -0.339 RESID 63 (T): N 111.607 111.607 109.006 2.601 RESID 63 (T): HA 4.447 4.447 4.319 0.128 RESID 63 (T): C 174.725 174.725 173.501 1.224 RESID 63 (T): CA 61.245 61.245 62.865 -1.620 RESID 63 (T): CB 69.807 69.807 68.905 0.902 RESID 63 (T): H 7.915 7.915 8.253 -0.338 RESID 64 (S): N 116.516 116.516 119.329 -2.813 RESID 64 (S): HA 4.411 4.411 4.853 -0.442 RESID 64 (S): C 174.580 174.580 174.083 0.497 RESID 64 (S): CA 58.608 58.608 57.507 1.101 RESID 64 (S): CB 63.742 63.742 64.877 -1.135 RESID 64 (S): H 8.127 8.127 7.959 0.168 RESID 65 (S): N 116.921 116.921 119.138 -2.217 RESID 65 (S): HA 4.453 4.453 4.808 -0.355 RESID 65 (S): C 174.100 174.100 173.521 0.579 RESID 65 (S): CA 58.584 58.584 58.009 0.575 RESID 65 (S): CB 63.668 63.668 65.809 -2.141 RESID 65 (S): H 8.169 8.169 8.239 -0.070 RESID 66 (D): N 120.478 120.478 120.029 0.449 RESID 66 (D): HA 4.624 4.624 4.665 -0.041 RESID 66 (D): C 175.730 175.730 174.857 0.873 RESID 66 (D): CA 54.245 54.245 54.517 -0.272 RESID 66 (D): CB 41.195 41.195 41.340 -0.145 RESID 66 (D): H 8.154 8.154 8.805 -0.651 RESID 67 (S): N 115.159 115.159 116.809 -1.650 RESID 67 (S): HA 4.528 4.528 4.674 -0.146 RESID 67 (S): CA 56.493 56.493 57.432 -0.939 RESID 67 (S): CB 63.604 63.604 64.782 -1.178 RESID 67 (S): H 7.930 7.930 8.192 -0.262 RESID 68 (P): HA 4.395 4.395 4.675 -0.280 RESID 68 (P): C 176.652 176.652 176.039 0.613 RESID 68 (P): CA 63.593 63.593 62.717 0.876 RESID 68 (P): CB 31.352 31.352 32.805 -1.453 RESID 69 (S): N 115.859 115.859 113.868 1.991 RESID 69 (S): HA 4.436 4.436 4.606 -0.170 RESID 69 (S): C 174.611 174.611 175.663 -1.052 RESID 69 (S): CA 58.264 58.264 57.435 0.829 RESID 69 (S): CB 63.919 63.919 63.368 0.551 RESID 69 (S): H 8.256 8.256 8.374 -0.118 RESID 70 (V): N 117.241 117.241 121.060 -3.819 RESID 70 (V): HA 3.802 3.802 4.218 -0.416 RESID 70 (V): C 177.772 177.772 177.555 0.217 RESID 70 (V): CA 66.644 66.644 64.956 1.688 RESID 70 (V): CB 31.896 31.896 31.304 0.592 RESID 70 (V): H 8.211 8.211 8.214 -0.003 RESID 71 (G): N 106.999 106.999 107.954 -0.955 RESID 71 (G): C 175.551 175.551 176.085 -0.534 RESID 71 (G): CA 47.245 47.245 46.939 0.306 RESID 71 (G): H 8.566 8.566 8.488 0.078 RESID 72 (E): N 121.376 121.376 122.393 -1.017 RESID 72 (E): HA 3.889 3.889 3.851 0.038 RESID 72 (E): C 178.495 178.495 178.534 -0.039 RESID 72 (E): CA 60.118 60.118 59.200 0.918 RESID 72 (E): CB 29.590 29.590 29.315 0.275 RESID 72 (E): H 7.919 7.919 7.508 0.411 RESID 73 (Y): N 117.643 117.643 117.990 -0.347 RESID 73 (Y): HA 4.062 4.062 4.298 -0.236 RESID 73 (Y): C 179.921 179.921 178.423 1.498 RESID 73 (Y): CA 62.130 62.130 61.310 0.820 RESID 73 (Y): CB 38.917 38.917 38.037 0.880 RESID 73 (Y): H 8.095 8.095 7.254 0.841 RESID 74 (L): N 121.712 121.712 119.567 2.145 RESID 74 (L): HA 4.063 4.063 4.066 -0.003 RESID 74 (L): C 178.385 178.385 178.680 -0.295 RESID 74 (L): CA 58.474 58.474 57.687 0.787 RESID 74 (L): CB 41.938 41.938 41.672 0.266 RESID 74 (L): H 8.615 8.615 8.137 0.478 RESID 75 (M): N 119.087 119.087 118.870 0.217 RESID 75 (M): HA 4.056 4.056 3.961 0.095 RESID 75 (M): C 177.851 177.851 178.474 -0.623 RESID 75 (M): CA 59.166 59.166 58.689 0.477 RESID 75 (M): CB 32.093 32.093 31.549 0.544 RESID 75 (M): H 8.362 8.362 7.496 0.866 RESID 76 (F): N 117.788 117.788 116.265 1.523 RESID 76 (F): HA 4.105 4.105 4.418 -0.313 RESID 76 (F): C 177.305 177.305 178.097 -0.792 RESID 76 (F): CA 61.376 61.376 60.172 1.204 RESID 76 (F): CB 38.961 38.961 37.824 1.137 RESID 76 (F): H 8.471 8.471 7.580 0.891 RESID 77 (T): N 115.298 115.298 117.659 -2.361 RESID 77 (T): HA 3.673 3.673 4.049 -0.376 RESID 77 (T): C 176.057 176.057 176.169 -0.112 RESID 77 (T): CA 68.423 68.423 67.341 1.082 RESID 77 (T): CB 68.204 68.204 69.112 -0.908 RESID 77 (T): H 8.179 8.179 8.197 -0.018 RESID 78 (M): N 119.204 119.204 121.462 -2.258 RESID 78 (M): HA 4.092 4.092 4.220 -0.128 RESID 78 (M): C 179.421 179.421 178.146 1.275 RESID 78 (M): CA 58.810 58.810 57.932 0.878 RESID 78 (M): CB 32.176 32.176 31.853 0.323 RESID 78 (M): H 8.310 8.310 8.557 -0.247 RESID 79 (V): N 122.115 122.115 119.613 2.502 RESID 79 (V): HA 3.492 3.492 3.747 -0.255 RESID 79 (V): C 176.866 176.866 178.540 -1.674 RESID 79 (V): CA 67.374 67.374 67.037 0.338 RESID 79 (V): CB 31.615 31.615 31.397 0.218 RESID 79 (V): H 8.239 8.239 7.679 0.560 RESID 80 (L): N 120.240 120.240 120.166 0.074 RESID 80 (L): HA 3.939 3.939 4.097 -0.158 RESID 80 (L): C 180.078 180.078 179.391 0.687 RESID 80 (L): CA 58.597 58.597 58.491 0.106 RESID 80 (L): CB 41.941 41.941 42.016 -0.074 RESID 80 (L): H 8.058 8.058 7.477 0.581 RESID 81 (V): N 120.008 120.008 118.307 1.701 RESID 81 (V): HA 3.458 3.458 3.775 -0.317 RESID 81 (V): C 177.670 177.670 178.500 -0.830 RESID 81 (V): CA 67.337 67.337 67.076 0.261 RESID 81 (V): CB 31.615 31.615 31.168 0.447 RESID 81 (V): H 8.800 8.800 8.483 0.317 RESID 82 (T): N 116.872 116.872 116.243 0.629 RESID 82 (T): HA 3.676 3.676 4.058 -0.382 RESID 82 (T): C 176.268 176.268 176.254 0.014 RESID 82 (T): CA 68.590 68.590 66.919 1.671 RESID 82 (T): CB 68.468 68.468 68.846 -0.378 RESID 82 (T): H 8.109 8.109 8.317 -0.208 RESID 83 (F): N 119.777 119.777 121.977 -2.200 RESID 83 (F): HA 4.081 4.081 4.229 -0.148 RESID 83 (F): C 178.015 178.015 177.218 0.797 RESID 83 (F): CA 61.612 61.612 62.173 -0.561 RESID 83 (F): CB 38.686 38.686 39.237 -0.551 RESID 83 (F): H 8.754 8.754 7.903 0.851 RESID 84 (S): N 117.769 117.769 115.601 2.168 RESID 84 (S): HA 4.091 4.091 4.129 -0.038 RESID 84 (S): C 175.899 175.899 176.831 -0.932 RESID 84 (S): CA 63.269 63.269 62.622 0.647 RESID 84 (S): CB 62.962 62.962 63.512 -0.550 RESID 84 (S): H 8.335 8.335 8.005 0.330 RESID 85 (I): N 122.986 122.986 121.540 1.446 RESID 85 (I): HA 3.649 3.649 4.004 -0.355 RESID 85 (I): C 177.778 177.778 178.676 -0.898 RESID 85 (I): CA 65.504 65.504 63.148 2.356 RESID 85 (I): CB 38.115 38.115 36.841 1.274 RESID 85 (I): H 8.187 8.187 7.717 0.470 RESID 86 (V): N 117.289 117.289 120.566 -3.277 RESID 86 (V): HA 3.509 3.509 3.612 -0.103 RESID 86 (V): C 177.816 177.816 178.136 -0.320 RESID 86 (V): CA 67.047 67.047 66.940 0.107 RESID 86 (V): CB 31.597 31.597 31.073 0.524 RESID 86 (V): H 8.367 8.367 8.130 0.237 RESID 87 (T): N 116.788 116.788 115.687 1.101 RESID 87 (T): HA 3.758 3.758 3.910 -0.152 RESID 87 (T): C 176.095 176.095 176.727 -0.632 RESID 87 (T): CA 67.248 67.248 67.076 0.172 RESID 87 (T): H 8.007 8.007 7.881 0.126 RESID 88 (S): N 116.157 116.157 118.018 -1.861 RESID 88 (S): HA 4.018 4.018 4.248 -0.230 RESID 88 (S): C 174.932 174.932 176.662 -1.730 RESID 88 (S): CA 62.717 62.717 61.635 1.082 RESID 88 (S): CB 62.954 62.954 62.950 0.004 RESID 88 (S): H 7.662 7.662 7.908 -0.246 RESID 89 (V): N 117.956 117.956 122.563 -4.607 RESID 89 (V): HA 3.516 3.516 3.792 -0.276 RESID 89 (V): CA 67.266 67.266 65.962 1.304 RESID 89 (V): H 8.274 8.274 8.376 -0.102 RESID 90 (C): N 116.319 116.319 116.881 -0.562 RESID 90 (C): HA 4.229 4.229 4.172 0.057 RESID 90 (C): C 175.174 175.174 175.946 -0.772 RESID 90 (C): CA 62.618 62.618 61.899 0.719 RESID 90 (C): CB 26.791 26.791 28.066 -1.275 RESID 90 (C): H 7.654 7.654 7.496 0.158 RESID 91 (V): N 115.534 115.534 118.476 -2.942 RESID 91 (V): HA 3.626 3.626 3.834 -0.208 RESID 91 (V): C 176.038 176.038 177.672 -1.634 RESID 91 (V): CA 63.608 63.608 65.368 -1.760 RESID 91 (V): CB 31.922 31.922 32.109 -0.187 RESID 91 (V): H 7.760 7.760 7.574 0.186 RESID 92 (L): N 119.713 119.713 119.850 -0.137 RESID 92 (L): HA 4.240 4.240 4.094 0.146 RESID 92 (L): C 176.769 176.769 176.793 -0.024 RESID 92 (L): CA 55.590 55.590 57.156 -1.566 RESID 92 (L): CB 41.932 41.932 42.671 -0.739 RESID 92 (L): H 7.732 7.732 8.117 -0.385 RESID 93 (N): N 117.817 117.817 113.830 3.987 RESID 93 (N): HA 4.676 4.676 4.674 0.002 RESID 93 (N): C 174.955 174.955 172.821 2.134 RESID 93 (N): CA 53.255 53.255 52.678 0.577 RESID 93 (N): CB 39.508 39.508 40.643 -1.135 RESID 93 (N): H 7.916 7.916 7.618 0.298 RESID 94 (V): N 118.650 118.650 121.265 -2.615 RESID 94 (V): HA 4.024 4.024 4.225 -0.201 RESID 94 (V): C 175.740 175.740 173.387 2.353 RESID 94 (V): CA 62.532 62.532 62.328 0.204 RESID 94 (V): CB 32.632 32.632 34.021 -1.389 RESID 94 (V): H 7.730 7.730 7.985 -0.255 RESID 95 (H): N 121.293 121.293 123.991 -2.698 RESID 95 (H): HA 4.619 4.619 4.967 -0.348 RESID 95 (H): C 174.146 174.146 174.141 0.005 RESID 95 (H): CA 55.582 55.582 56.737 -1.155 RESID 95 (H): CB 29.755 29.755 30.186 -0.431 RESID 95 (H): H 8.341 8.341 8.468 -0.127 RESID 96 (H): N 122.728 122.728 122.496 0.232 RESID 96 (H): HA 4.635 4.635 4.621 0.014 RESID 96 (H): CA 55.582 55.582 56.176 -0.594 RESID 96 (H): CB 29.773 29.773 29.917 -0.144 RESID 96 (H): H 8.333 8.333 8.588 -0.255 RESID 97 (R): HA 4.295 4.295 4.629 -0.334 RESID 97 (R): C 175.776 175.776 175.413 0.363 RESID 97 (R): CA 56.230 56.230 56.170 0.060 RESID 97 (R): CB 31.030 31.030 31.115 -0.085 RESID 98 (S): N 118.439 118.439 120.007 -1.568 RESID 98 (S): HA 4.736 4.736 4.730 0.006 RESID 98 (S): CA 56.614 56.614 56.076 0.538 RESID 98 (S): CB 63.622 63.622 64.920 -1.298 RESID 98 (S): H 8.250 8.250 8.188 0.062 RESID 99 (P): HA 4.394 4.394 4.383 0.011 RESID 99 (P): C 176.879 176.879 176.682 0.197 RESID 99 (P): CA 63.697 63.697 64.057 -0.360 RESID 99 (P): CB 32.046 32.046 32.227 -0.181 RESID 100 (E): N 120.297 120.297 119.274 1.023 RESID 100 (E): HA 4.299 4.299 4.472 -0.173 RESID 100 (E): C 176.576 176.576 175.670 0.906 RESID 100 (E): CA 56.467 56.467 55.745 0.723 RESID 100 (E): CB 29.944 29.944 30.916 -0.973 RESID 100 (E): H 8.391 8.391 8.235 0.156 RESID 101 (T): N 114.144 114.144 114.482 -0.338 RESID 101 (T): HA 4.280 4.280 4.649 -0.369 RESID 101 (T): C 174.515 174.515 173.571 0.944 RESID 101 (T): CA 61.975 61.975 60.454 1.521 RESID 101 (T): CB 69.817 69.817 71.046 -1.230 RESID 101 (T): H 7.946 7.946 8.264 -0.318 RESID 102 (H): N 120.429 120.429 122.681 -2.252 RESID 102 (H): HA 4.750 4.750 4.532 0.218 RESID 102 (H): C 174.764 174.764 174.720 0.044 RESID 102 (H): CA 55.685 55.685 56.923 -1.238 RESID 102 (H): CB 29.245 29.245 30.202 -0.957 RESID 102 (H): H 8.459 8.459 8.561 -0.102 RESID 103 (T): N 114.319 114.319 119.372 -5.053 RESID 103 (T): HA 4.345 4.345 4.574 -0.229 RESID 103 (T): C 175.087 175.087 173.606 1.481 RESID 103 (T): CA 61.976 61.976 61.886 0.090 RESID 103 (T): CB 69.831 69.831 70.373 -0.542 RESID 103 (T): H 8.068 8.068 8.106 -0.038 RESID 104 (G): N 111.143 111.143 112.071 -0.928 RESID 104 (G): C 174.757 174.757 174.102 0.655 RESID 104 (G): CA 45.602 45.602 45.300 0.302 RESID 104 (G): H 8.389 8.389 8.352 0.037 RESID 105 (G): N 108.642 108.642 109.112 -0.470 RESID 105 (G): C 174.892 174.892 175.248 -0.356 RESID 105 (G): CA 45.602 45.602 46.099 -0.497 RESID 105 (G): H 8.272 8.272 8.152 0.120 RESID 106 (G): N 108.820 108.820 109.595 -0.775 RESID 106 (G): C 174.886 174.886 174.515 0.371 RESID 106 (G): CA 45.602 45.602 44.608 0.994 RESID 106 (G): H 8.359 8.359 8.086 0.273 RESID 107 (G): N 108.550 108.550 107.699 0.851 RESID 107 (G): C 174.886 174.886 175.257 -0.371 RESID 107 (G): CA 45.602 45.602 44.260 1.342 RESID 107 (G): H 8.338 8.338 7.975 0.363 RESID 108 (G): N 108.519 108.519 106.529 1.990 RESID 108 (G): C 175.411 175.411 175.456 -0.045 RESID 108 (G): CA 45.807 45.807 45.217 0.590 RESID 108 (G): H 8.336 8.336 8.190 0.146 RESID 109 (I): N 120.914 120.914 120.664 0.250 RESID 109 (I): HA 3.976 3.976 3.784 0.192 RESID 109 (I): C 176.019 176.019 176.391 -0.372 RESID 109 (I): CA 62.927 62.927 64.029 -1.102 RESID 109 (I): CB 38.073 38.073 37.868 0.205 RESID 109 (I): H 8.233 8.233 8.185 0.048 RESID 110 (D): N 121.149 121.149 120.028 1.121 RESID 110 (D): HA 4.252 4.252 4.409 -0.157 RESID 110 (D): C 177.648 177.648 178.542 -0.894 RESID 110 (D): CA 56.801 56.801 57.188 -0.387 RESID 110 (D): CB 40.181 40.181 39.900 0.281 RESID 110 (D): H 8.369 8.369 8.415 -0.046 RESID 111 (R): N 119.198 119.198 119.693 -0.495 RESID 111 (R): HA 3.989 3.989 4.120 -0.131 RESID 111 (R): C 177.502 177.502 178.954 -1.452 RESID 111 (R): CA 58.720 58.720 58.464 0.256 RESID 111 (R): CB 30.103 30.103 29.777 0.326 RESID 111 (R): H 7.835 7.835 8.310 -0.475 RESID 112 (L): N 118.935 118.935 120.304 -1.369 RESID 112 (L): HA 4.003 4.003 4.103 -0.100 RESID 112 (L): C 178.356 178.356 178.353 0.003 RESID 112 (L): CA 58.235 58.235 58.927 -0.692 RESID 112 (L): CB 41.743 41.743 42.086 -0.343 RESID 112 (L): H 7.783 7.783 7.934 -0.151 RESID 113 (F): N 116.117 116.117 119.388 -3.271 RESID 113 (F): HA 4.084 4.084 4.226 -0.142 RESID 113 (F): C 177.092 177.092 177.285 -0.193 RESID 113 (F): CA 62.392 62.392 61.024 1.368 RESID 113 (F): CB 38.891 38.891 38.987 -0.096 RESID 113 (F): H 8.072 8.072 7.691 0.381 RESID 114 (L): N 118.710 118.710 120.717 -2.007 RESID 114 (L): HA 4.001 4.001 3.526 0.475 RESID 114 (L): C 178.210 178.210 178.693 -0.483 RESID 114 (L): CA 58.509 58.509 58.414 0.095 RESID 114 (L): CB 41.784 41.784 41.834 -0.049 RESID 114 (L): H 7.881 7.881 8.116 -0.235 RESID 115 (W): N 117.801 117.801 120.850 -3.049 RESID 115 (W): HA 4.282 4.282 4.491 -0.209 RESID 115 (W): C 178.536 178.536 178.440 0.096 RESID 115 (W): CA 60.744 60.744 59.086 1.658 RESID 115 (W): CB 29.125 29.125 29.543 -0.418 RESID 115 (W): H 7.925 7.925 7.737 0.188 RESID 116 (I): N 118.212 118.212 119.879 -1.667 RESID 116 (I): HA 3.694 3.694 3.485 0.209 RESID 116 (I): C 177.423 177.423 177.786 -0.363 RESID 116 (I): CA 65.987 65.987 65.084 0.903 RESID 116 (I): CB 38.151 38.151 37.803 0.348 RESID 116 (I): H 8.355 8.355 8.433 -0.078 RESID 117 (F): N 119.509 119.509 119.178 0.331 RESID 117 (F): HA 4.094 4.094 4.199 -0.105 RESID 117 (F): C 177.389 177.389 177.283 0.106 RESID 117 (F): CA 61.945 61.945 61.495 0.450 RESID 117 (F): CB 38.939 38.939 38.665 0.274 RESID 117 (F): H 8.419 8.419 7.512 0.907 RESID 118 (V): N 118.927 118.927 119.333 -0.406 RESID 118 (V): HA 3.510 3.510 3.636 -0.126 RESID 118 (V): C 177.452 177.452 178.096 -0.644 RESID 118 (V): CA 67.440 67.440 66.452 0.988 RESID 118 (V): CB 31.462 31.462 31.428 0.034 RESID 118 (V): H 8.509 8.509 7.706 0.803 RESID 119 (F): N 118.638 118.638 120.386 -1.748 RESID 119 (F): HA 4.040 4.040 4.228 -0.188 RESID 119 (F): C 177.403 177.403 177.135 0.268 RESID 119 (F): CA 62.603 62.603 61.807 0.796 RESID 119 (F): CB 39.145 39.145 39.094 0.051 RESID 119 (F): H 8.477 8.477 8.231 0.246 RESID 120 (V): N 118.660 118.660 119.003 -0.343 RESID 120 (V): HA 3.467 3.467 3.413 0.054 RESID 120 (V): C 177.851 177.851 177.492 0.359 RESID 120 (V): CA 67.436 67.436 65.306 2.130 RESID 120 (V): CB 31.659 31.659 31.541 0.117 RESID 120 (V): H 8.705 8.705 7.530 1.175 RESID 121 (C): N 117.055 117.055 118.118 -1.063 RESID 121 (C): HA 3.902 3.902 4.059 -0.157 RESID 121 (C): C 177.629 177.629 176.493 1.136 RESID 121 (C): CA 64.339 64.339 62.294 2.045 RESID 121 (C): CB 26.789 26.789 26.608 0.181 RESID 121 (C): H 7.981 7.981 8.525 -0.544 RESID 122 (V): N 120.422 120.422 121.943 -1.521 RESID 122 (V): HA 3.479 3.479 3.607 -0.128 RESID 122 (V): C 176.923 176.923 177.487 -0.564 RESID 122 (V): CA 67.261 67.261 66.688 0.573 RESID 122 (V): CB 32.126 32.126 31.565 0.561 RESID 122 (V): H 8.487 8.487 7.612 0.875 RESID 123 (F): N 117.927 117.927 119.026 -1.099 RESID 123 (F): HA 4.034 4.034 4.113 -0.079 RESID 123 (F): C 178.151 178.151 176.919 1.232 RESID 123 (F): CA 62.094 62.094 61.196 0.898 RESID 123 (F): CB 38.637 38.637 38.910 -0.273 RESID 123 (F): H 8.630 8.630 7.619 1.011 RESID 124 (G): N 106.539 106.539 106.291 0.248 RESID 124 (G): C 174.290 174.290 175.862 -1.572 RESID 124 (G): CA 47.551 47.551 47.023 0.528 RESID 124 (G): H 8.689 8.689 7.715 0.974 RESID 125 (T): N 117.059 117.059 119.544 -2.485 RESID 125 (T): HA 3.649 3.649 3.943 -0.294 RESID 125 (T): C 176.231 176.231 176.686 -0.455 RESID 125 (T): CA 67.989 67.989 67.179 0.810 RESID 125 (T): H 7.553 7.553 7.967 -0.414 RESID 126 (I): N 119.538 119.538 120.355 -0.817 RESID 126 (I): HA 3.648 3.648 3.631 0.017 RESID 126 (I): C 177.976 177.976 177.936 0.040 RESID 126 (I): CA 65.715 65.715 64.652 1.063 RESID 126 (I): CB 37.830 37.830 37.486 0.344 RESID 126 (I): H 8.003 8.003 7.791 0.212 RESID 127 (G): N 105.404 105.404 107.482 -2.078 RESID 127 (G): C 174.597 174.597 176.334 -1.737 RESID 127 (G): CA 47.569 47.569 46.817 0.752 RESID 127 (G): H 8.438 8.438 7.484 0.954 RESID 128 (M): N 117.893 117.893 120.367 -2.474 RESID 128 (M): HA 4.153 4.153 4.308 -0.155 RESID 128 (M): C 177.815 177.815 177.960 -0.145 RESID 128 (M): CA 58.198 58.198 57.995 0.203 RESID 128 (M): CB 32.113 32.113 32.628 -0.515 RESID 128 (M): H 7.821 7.821 7.508 0.313 RESID 129 (F): N 116.018 116.018 121.771 -5.753 RESID 129 (F): HA 4.134 4.134 4.264 -0.130 RESID 129 (F): C 175.863 175.863 176.102 -0.239 RESID 129 (F): CA 59.815 59.815 60.544 -0.729 RESID 129 (F): CB 39.090 39.090 39.356 -0.266 RESID 129 (F): H 7.797 7.797 8.489 -0.692 RESID 130 (L): N 115.806 115.806 118.635 -2.829 RESID 130 (L): HA 4.338 4.338 4.117 0.221 RESID 130 (L): C 177.219 177.219 177.184 0.035 RESID 130 (L): CA 55.467 55.467 54.583 0.884 RESID 130 (L): CB 42.424 42.424 41.545 0.879 RESID 130 (L): H 7.745 7.745 7.562 0.183 RESID 131 (Q): N 118.630 118.630 120.136 -1.506 RESID 131 (Q): HA 4.104 4.104 4.089 0.015 RESID 131 (Q): CA 60.319 60.319 58.101 2.218 RESID 131 (Q): CB 26.821 26.821 27.534 -0.713 RESID 131 (Q): H 7.808 7.808 7.231 0.577 RESID 132 (P): HA 4.373 4.373 4.327 0.046 RESID 132 (P): C 177.739 177.739 176.214 1.525 RESID 132 (P): CA 65.383 65.383 62.592 2.791 RESID 132 (P): CB 31.526 31.526 32.408 -0.882 RESID 133 (L): N 115.632 115.632 116.740 -1.108 RESID 133 (L): HA 4.064 4.064 4.294 -0.230 RESID 133 (L): C 176.918 176.918 176.990 -0.072 RESID 133 (L): CA 56.401 56.401 56.864 -0.463 RESID 133 (L): CB 41.989 41.989 42.321 -0.332 RESID 133 (L): H 7.689 7.689 8.269 -0.580 RESID 134 (F): N 114.807 114.807 116.661 -1.854 RESID 134 (F): HA 4.529 4.529 4.449 0.080 RESID 134 (F): C 175.245 175.245 175.307 -0.062 RESID 134 (F): CA 57.738 57.738 58.476 -0.738 RESID 134 (F): CB 39.609 39.609 39.033 0.576 RESID 134 (F): H 7.679 7.679 7.641 0.038 RESID 135 (Q): N 118.318 118.318 117.284 1.034 RESID 135 (Q): HA 4.315 4.315 4.407 -0.092 RESID 135 (Q): C 175.361 175.361 175.888 -0.527 RESID 135 (Q): CA 56.107 56.107 56.079 0.028 RESID 135 (Q): CB 29.866 29.866 29.668 0.198 RESID 135 (Q): H 7.651 7.651 8.242 -0.591 RESID 136 (E): N 120.684 120.684 121.901 -1.217 RESID 136 (E): HA 4.311 4.311 4.693 -0.382 RESID 136 (E): C 175.153 175.153 176.626 -1.473 RESID 136 (E): CA 56.475 56.475 55.823 0.652 RESID 136 (E): CB 30.232 30.232 27.698 2.534 RESID 136 (E): H 8.109 8.109 8.669 -0.560 N HA C CA CB H RESID 4 (E): -3.991 -0.221 0.189 0.614 -0.274 -0.566 RESID 5 (E): 1.175 -0.202 -0.671 0.245 0.251 -0.295 RESID 6 (E): -1.402 -0.060 ----- -3.152 0.871 -0.348 RESID 7 (P): ----- -0.172 -0.088 0.490 0.028 ----- RESID 8 (L): 0.445 -0.239 -0.491 0.761 0.904 0.083 RESID 9 (F): 0.616 -0.026 0.067 -0.743 0.013 0.226 RESID 10 (Y): -2.321 0.014 -0.008 -1.060 -0.209 0.271 RESID 11 (T): 0.486 -0.045 -0.930 1.232 0.204 0.295 RESID 12 (I): -0.937 0.089 -1.742 -0.540 0.477 0.557 RESID 13 (N): -2.900 -0.104 -1.603 -0.451 0.822 0.130 RESID 14 (L): -3.779 0.352 -0.056 0.108 -0.777 -0.051 RESID 15 (I): -1.914 -0.010 ----- 0.676 -0.382 0.768 RESID 17 (P): ----- -0.290 -1.271 1.154 0.139 ----- RESID 18 (C): -4.740 -0.073 0.769 1.300 -0.639 -0.073 RESID 19 (V): 3.549 -0.289 0.565 1.268 0.356 0.964 RESID 20 (L): 0.556 0.108 -1.202 0.678 0.128 1.128 RESID 21 (I): -1.450 0.071 -0.991 -0.360 0.101 -0.166 RESID 22 (T): -1.066 -0.291 -0.483 1.002 -0.139 0.189 RESID 23 (S): -1.794 -0.083 -1.364 2.534 -0.020 0.118 RESID 24 (L): -1.135 -0.071 -0.816 0.338 0.187 0.287 RESID 25 (A): -2.175 -0.043 -1.997 0.678 0.137 0.715 RESID 26 (I): -3.672 -0.091 -0.228 -0.303 -0.240 0.190 RESID 27 (L): -0.941 0.041 -0.910 0.757 0.401 -0.264 RESID 28 (V): -5.158 -0.138 -0.081 0.075 0.701 0.567 RESID 29 (F): -2.311 -0.089 -1.722 -0.688 0.729 0.295 RESID 30 (Y): -0.389 -0.196 -0.591 -0.934 0.373 0.157 RESID 31 (L): 0.540 -0.251 ----- 1.663 -0.838 0.281 RESID 32 (P): ----- ----- 0.353 ----- ----- ----- RESID 33 (S): -5.508 -0.248 1.694 2.195 ----- 0.099 RESID 34 (D): -1.808 0.198 -0.392 -0.244 0.003 -0.282 RESID 35 (C): -3.896 -0.406 -1.029 1.823 -0.317 -0.696 RESID 36 (G): 2.417 ----- -0.822 0.880 ----- 0.134 RESID 37 (E): 1.028 0.000 -1.280 -0.547 -0.104 -0.069 RESID 38 (K): 5.470 0.065 -1.321 0.055 -0.065 0.053 RESID 39 (M): -0.902 -0.187 0.428 -0.514 -0.268 0.358 RESID 40 (T): 1.948 -0.375 -0.523 1.137 ----- 0.711 RESID 41 (L): -2.937 -0.048 0.095 0.225 ----- 0.713 RESID 42 (C): -0.004 -0.041 -0.363 0.830 -0.442 0.433 RESID 43 (I): -2.650 -0.006 -0.416 -0.575 0.041 0.776 RESID 44 (S): 0.151 -0.011 -0.134 0.508 -0.108 0.016 RESID 45 (V): -1.151 -0.116 -0.354 0.261 0.016 -0.234 RESID 46 (L): -0.492 -0.009 1.155 0.543 0.239 0.539 RESID 47 (L): 1.035 0.148 -0.493 0.221 0.275 0.955 RESID 48 (A): -0.300 -0.161 -1.241 0.491 -0.147 0.497 RESID 49 (L): -2.032 -0.327 -1.371 0.463 0.805 0.265 RESID 50 (T): -1.734 -0.332 -0.917 1.016 ----- -0.283 RESID 51 (V): -1.926 -0.098 -0.982 0.565 0.027 -0.016 RESID 52 (F): 0.206 -0.246 -0.914 0.121 0.414 0.839 RESID 53 (L): -3.911 -0.153 0.658 -0.866 -0.080 -0.070 RESID 54 (L): 0.685 0.098 0.028 0.213 0.328 -0.097 RESID 55 (L): -1.723 0.177 0.225 -0.264 -0.200 0.648 RESID 56 (I): -1.813 0.223 -1.563 -1.725 -0.298 0.387 RESID 57 (S): 0.714 -0.077 -0.529 -0.171 0.292 -0.249 RESID 58 (K): -1.352 -0.028 0.648 -0.607 -1.333 -0.031 RESID 59 (I): -1.491 0.195 0.593 0.955 1.285 0.264 RESID 60 (V): -6.804 -0.080 ----- 0.283 0.882 -0.724 RESID 61 (P): ----- 0.091 ----- 0.100 -0.298 ----- RESID 62 (P): ----- 0.020 -0.283 -1.954 -0.339 ----- RESID 63 (T): 2.601 0.128 1.224 -1.620 0.902 -0.338 RESID 64 (S): -2.813 -0.442 0.497 1.101 -1.135 0.168 RESID 65 (S): -2.217 -0.355 0.579 0.575 -2.141 -0.070 RESID 66 (D): 0.449 -0.041 0.873 -0.272 -0.145 -0.651 RESID 67 (S): -1.650 -0.146 ----- -0.939 -1.178 -0.262 RESID 68 (P): ----- -0.280 0.613 0.876 -1.453 ----- RESID 69 (S): 1.991 -0.170 -1.052 0.829 0.551 -0.118 RESID 70 (V): -3.819 -0.416 0.217 1.688 0.592 -0.003 RESID 71 (G): -0.955 ----- -0.534 0.306 ----- 0.078 RESID 72 (E): -1.017 0.038 -0.039 0.918 0.275 0.411 RESID 73 (Y): -0.347 -0.236 1.498 0.820 0.880 0.841 RESID 74 (L): 2.145 -0.003 -0.295 0.787 0.266 0.478 RESID 75 (M): 0.217 0.095 -0.623 0.477 0.544 0.866 RESID 76 (F): 1.523 -0.313 -0.792 1.204 1.137 0.891 RESID 77 (T): -2.361 -0.376 -0.112 1.082 -0.908 -0.018 RESID 78 (M): -2.258 -0.128 1.275 0.878 0.323 -0.247 RESID 79 (V): 2.502 -0.255 -1.674 0.338 0.218 0.560 RESID 80 (L): 0.074 -0.158 0.687 0.106 -0.074 0.581 RESID 81 (V): 1.701 -0.317 -0.830 0.261 0.447 0.317 RESID 82 (T): 0.629 -0.382 0.014 1.671 -0.378 -0.208 RESID 83 (F): -2.200 -0.148 0.797 -0.561 -0.551 0.851 RESID 84 (S): 2.168 -0.038 -0.932 0.647 -0.550 0.330 RESID 85 (I): 1.446 -0.355 -0.898 2.356 1.274 0.470 RESID 86 (V): -3.277 -0.103 -0.320 0.107 0.524 0.237 RESID 87 (T): 1.101 -0.152 -0.632 0.172 ----- 0.126 RESID 88 (S): -1.861 -0.230 -1.730 1.082 0.004 -0.246 RESID 89 (V): -4.607 -0.276 ----- 1.304 ----- -0.102 RESID 90 (C): -0.562 0.057 -0.772 0.719 -1.275 0.158 RESID 91 (V): -2.942 -0.208 -1.634 -1.760 -0.187 0.186 RESID 92 (L): -0.137 0.146 -0.024 -1.566 -0.739 -0.385 RESID 93 (N): 3.987 0.002 2.134 0.577 -1.135 0.298 RESID 94 (V): -2.615 -0.201 2.353 0.204 -1.389 -0.255 RESID 95 (H): -2.698 -0.348 0.005 -1.155 -0.431 -0.127 RESID 96 (H): 0.232 0.014 ----- -0.594 -0.144 -0.255 RESID 97 (R): ----- -0.334 0.363 0.060 -0.085 ----- RESID 98 (S): -1.568 0.006 ----- 0.538 -1.298 0.062 RESID 99 (P): ----- 0.011 0.197 -0.360 -0.181 ----- RESID 100 (E): 1.023 -0.173 0.906 0.723 -0.973 0.156 RESID 101 (T): -0.338 -0.369 0.944 1.521 -1.230 -0.318 RESID 102 (H): -2.252 0.218 0.044 -1.238 -0.957 -0.102 RESID 103 (T): -5.053 -0.229 1.481 0.090 -0.542 -0.038 RESID 104 (G): -0.928 ----- 0.655 0.302 ----- 0.037 RESID 105 (G): -0.470 ----- -0.356 -0.497 ----- 0.120 RESID 106 (G): -0.775 ----- 0.371 0.994 ----- 0.273 RESID 107 (G): 0.851 ----- -0.371 1.342 ----- 0.363 RESID 108 (G): 1.990 ----- -0.045 0.590 ----- 0.146 RESID 109 (I): 0.250 0.192 -0.372 -1.102 0.205 0.048 RESID 110 (D): 1.121 -0.157 -0.894 -0.387 0.281 -0.046 RESID 111 (R): -0.495 -0.131 -1.452 0.256 0.326 -0.475 RESID 112 (L): -1.369 -0.100 0.003 -0.692 -0.343 -0.151 RESID 113 (F): -3.271 -0.142 -0.193 1.368 -0.096 0.381 RESID 114 (L): -2.007 0.475 -0.483 0.095 -0.049 -0.235 RESID 115 (W): -3.049 -0.209 0.096 1.658 -0.418 0.188 RESID 116 (I): -1.667 0.209 -0.363 0.903 0.348 -0.078 RESID 117 (F): 0.331 -0.105 0.106 0.450 0.274 0.907 RESID 118 (V): -0.406 -0.126 -0.644 0.988 0.034 0.803 RESID 119 (F): -1.748 -0.188 0.268 0.796 0.051 0.246 RESID 120 (V): -0.343 0.054 0.359 2.130 0.117 1.175 RESID 121 (C): -1.063 -0.157 1.136 2.045 0.181 -0.544 RESID 122 (V): -1.521 -0.128 -0.564 0.573 0.561 0.875 RESID 123 (F): -1.099 -0.079 1.232 0.898 -0.273 1.011 RESID 124 (G): 0.248 ----- -1.572 0.528 ----- 0.974 RESID 125 (T): -2.485 -0.294 -0.455 0.810 ----- -0.414 RESID 126 (I): -0.817 0.017 0.040 1.063 0.344 0.212 RESID 127 (G): -2.078 ----- -1.737 0.752 ----- 0.954 RESID 128 (M): -2.474 -0.155 -0.145 0.203 -0.515 0.313 RESID 129 (F): -5.753 -0.130 -0.239 -0.729 -0.266 -0.692 RESID 130 (L): -2.829 0.221 0.035 0.884 0.879 0.183 RESID 131 (Q): -1.506 0.015 ----- 2.218 -0.713 0.577 RESID 132 (P): ----- 0.046 1.525 2.791 -0.882 ----- RESID 133 (L): -1.108 -0.230 -0.072 -0.463 -0.332 -0.580 RESID 134 (F): -1.854 0.080 -0.062 -0.738 0.576 0.038 RESID 135 (Q): 1.034 -0.092 -0.527 0.028 0.198 -0.591 RESID 136 (E): -1.217 -0.382 -1.473 0.652 2.534 -0.560 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 124 Average Difference: 0.995 +/- 2.059 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 133 Average Difference: 0.083 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 123 Average Difference: 0.209 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 132 Average Difference: -0.370 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 0.670 ppm Count: 116 Average Difference: 0.045 +/- 0.672 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 124 Average Difference: -0.168 +/- 0.441 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.490 0.166 RESID 3 (A): HA 4.206 4.206 4.268 -0.062 RESID 3 (A): C 178.133 178.133 177.694 0.439 RESID 3 (A): CA 53.685 53.685 52.815 0.870 RESID 3 (A): CB 19.083 19.083 18.641 0.442 RESID 3 (A): H 8.402 8.402 8.069 0.333 RESID 4 (E): N 117.439 117.439 122.346 -4.907 RESID 4 (E): HA 4.129 4.129 4.366 -0.237 RESID 4 (E): C 176.534 176.534 175.335 1.199 RESID 4 (E): CA 57.424 57.424 55.602 1.823 RESID 4 (E): CB 29.884 29.884 29.835 0.049 RESID 4 (E): H 8.219 8.219 8.841 -0.622 RESID 5 (E): N 118.815 118.815 118.329 0.486 RESID 5 (E): HA 4.211 4.211 4.024 0.187 RESID 5 (E): C 176.604 176.604 175.408 1.196 RESID 5 (E): CA 56.951 56.951 57.373 -0.422 RESID 5 (E): CB 29.962 29.962 29.167 0.795 RESID 5 (E): H 7.992 7.992 8.193 -0.201 RESID 6 (E): N 121.446 121.446 121.987 -0.541 RESID 6 (E): HA 4.184 4.184 4.367 -0.183 RESID 6 (E): CA 57.421 57.421 56.740 0.681 RESID 6 (E): CB 28.983 28.983 29.137 -0.153 RESID 6 (E): H 8.148 8.148 8.446 -0.298 RESID 7 (P): HA 4.263 4.263 4.499 -0.236 RESID 7 (P): C 178.717 178.717 178.683 0.034 RESID 7 (P): CA 65.529 65.529 64.873 0.656 RESID 7 (P): CB 31.323 31.323 31.562 -0.239 RESID 8 (L): N 119.642 119.642 119.243 0.399 RESID 8 (L): HA 3.952 3.952 4.196 -0.244 RESID 8 (L): C 177.905 177.905 178.697 -0.792 RESID 8 (L): CA 57.931 57.931 57.663 0.268 RESID 8 (L): CB 41.773 41.773 41.187 0.586 RESID 8 (L): H 8.222 8.222 8.163 0.059 RESID 9 (F): N 118.625 118.625 117.754 0.871 RESID 9 (F): HA 4.172 4.172 4.274 -0.102 RESID 9 (F): C 177.620 177.620 177.059 0.561 RESID 9 (F): CA 61.072 61.072 60.456 0.616 RESID 9 (F): CB 38.838 38.838 39.480 -0.642 RESID 9 (F): H 8.071 8.071 7.644 0.427 RESID 10 (Y): N 117.829 117.829 120.415 -2.586 RESID 10 (Y): HA 4.190 4.190 4.205 -0.015 RESID 10 (Y): C 177.743 177.743 177.529 0.214 RESID 10 (Y): CA 61.209 61.209 62.254 -1.045 RESID 10 (Y): CB 38.715 38.715 38.945 -0.230 RESID 10 (Y): H 8.204 8.204 7.873 0.331 RESID 11 (T): N 115.545 115.545 115.032 0.513 RESID 11 (T): HA 3.875 3.875 3.970 -0.095 RESID 11 (T): C 175.937 175.937 176.855 -0.918 RESID 11 (T): CA 67.187 67.187 66.468 0.719 RESID 11 (T): CB 68.579 68.579 68.566 0.013 RESID 11 (T): H 7.934 7.934 7.798 0.136 RESID 12 (I): N 120.096 120.096 119.970 0.126 RESID 12 (I): HA 3.682 3.682 3.744 -0.062 RESID 12 (I): C 175.863 175.863 177.366 -1.503 RESID 12 (I): CA 64.821 64.821 64.624 0.198 RESID 12 (I): CB 37.956 37.956 37.642 0.314 RESID 12 (I): H 8.172 8.172 7.476 0.696 RESID 13 (N): N 114.444 114.444 117.398 -2.954 RESID 13 (N): HA 4.393 4.393 4.515 -0.122 RESID 13 (N): C 174.880 174.880 175.993 -1.113 RESID 13 (N): CA 55.257 55.257 55.351 -0.094 RESID 13 (N): CB 39.546 39.546 38.097 1.449 RESID 13 (N): H 7.731 7.731 7.630 0.101 RESID 14 (L): N 115.306 115.306 119.364 -4.058 RESID 14 (L): HA 4.346 4.346 4.303 0.043 RESID 14 (L): C 177.427 177.427 178.076 -0.649 RESID 14 (L): CA 56.370 56.370 56.476 -0.106 RESID 14 (L): CB 41.766 41.766 42.043 -0.277 RESID 14 (L): H 7.381 7.381 7.341 0.040 RESID 15 (I): N 117.935 117.935 119.579 -1.644 RESID 15 (I): HA 3.598 3.598 3.752 -0.154 RESID 15 (I): CA 65.452 65.452 62.164 3.288 RESID 15 (I): CB 37.681 37.681 36.563 1.118 RESID 15 (I): H 8.135 8.135 7.411 0.724 RESID 17 (P): HA 4.046 4.046 4.393 -0.347 RESID 17 (P): C 177.518 177.518 179.148 -1.630 RESID 17 (P): CA 66.645 66.645 65.676 0.969 RESID 17 (P): CB 30.966 30.966 31.219 -0.253 RESID 18 (C): N 113.411 113.411 117.720 -4.309 RESID 18 (C): HA 3.951 3.951 4.142 -0.191 RESID 18 (C): C 177.617 177.617 176.933 0.684 RESID 18 (C): CA 64.488 64.488 63.929 0.559 RESID 18 (C): CB 26.768 26.768 27.105 -0.337 RESID 18 (C): H 7.338 7.338 7.640 -0.302 RESID 19 (V): N 121.720 121.720 117.219 4.501 RESID 19 (V): HA 3.521 3.521 3.892 -0.371 RESID 19 (V): C 178.069 178.069 177.770 0.299 RESID 19 (V): CA 67.065 67.065 65.599 1.466 RESID 19 (V): CB 31.752 31.752 30.597 1.155 RESID 19 (V): H 8.587 8.587 7.969 0.618 RESID 20 (L): N 121.731 121.731 122.119 -0.388 RESID 20 (L): HA 4.021 4.021 3.956 0.065 RESID 20 (L): C 177.989 177.989 179.239 -1.250 RESID 20 (L): CA 58.649 58.649 57.857 0.792 RESID 20 (L): CB 41.934 41.934 41.986 -0.053 RESID 20 (L): H 8.344 8.344 7.200 1.144 RESID 21 (I): N 117.403 117.403 118.225 -0.822 RESID 21 (I): HA 3.669 3.669 3.633 0.036 RESID 21 (I): C 176.947 176.947 178.421 -1.474 RESID 21 (I): CA 65.356 65.356 64.336 1.020 RESID 21 (I): CB 37.918 37.918 36.237 1.681 RESID 21 (I): H 8.371 8.371 8.604 -0.233 RESID 22 (T): N 115.544 115.544 115.955 -0.411 RESID 22 (T): HA 3.681 3.681 3.850 -0.169 RESID 22 (T): C 176.073 176.073 176.563 -0.490 RESID 22 (T): CA 68.152 68.152 67.244 0.908 RESID 22 (T): CB 68.428 68.428 68.651 -0.223 RESID 22 (T): H 7.829 7.829 7.659 0.170 RESID 23 (S): N 116.192 116.192 117.727 -1.535 RESID 23 (S): HA 4.023 4.023 4.035 -0.012 RESID 23 (S): C 175.279 175.279 176.493 -1.214 RESID 23 (S): CA 63.884 63.884 61.147 2.737 RESID 23 (S): CB 62.971 62.971 62.861 0.110 RESID 23 (S): H 8.069 8.069 7.662 0.407 RESID 24 (L): N 120.855 120.855 121.860 -1.005 RESID 24 (L): HA 3.981 3.981 3.965 0.016 RESID 24 (L): C 177.542 177.542 178.152 -0.610 RESID 24 (L): CA 58.036 58.036 57.530 0.506 RESID 24 (L): CB 41.941 41.941 41.716 0.225 RESID 24 (L): H 7.858 7.858 7.655 0.203 RESID 25 (A): N 119.507 119.507 121.150 -1.643 RESID 25 (A): HA 3.940 3.940 3.951 -0.011 RESID 25 (A): C 177.915 177.915 179.576 -1.661 RESID 25 (A): CA 55.612 55.612 55.085 0.527 RESID 25 (A): CB 18.251 18.251 17.863 0.388 RESID 25 (A): H 8.141 8.141 7.483 0.658 RESID 26 (I): N 115.689 115.689 119.175 -3.486 RESID 26 (I): HA 3.798 3.798 3.757 0.041 RESID 26 (I): C 177.729 177.729 177.833 -0.104 RESID 26 (I): CA 65.340 65.340 64.513 0.827 RESID 26 (I): CB 37.830 37.830 37.792 0.038 RESID 26 (I): H 8.012 8.012 7.045 0.967 RESID 27 (L): N 118.567 118.567 120.537 -1.970 RESID 27 (L): HA 4.006 4.006 3.958 0.048 RESID 27 (L): C 178.364 178.364 178.974 -0.610 RESID 27 (L): CA 58.737 58.737 58.763 -0.026 RESID 27 (L): CB 41.837 41.837 41.575 0.262 RESID 27 (L): H 8.045 8.045 8.358 -0.313 RESID 28 (V): N 113.720 113.720 119.001 -5.281 RESID 28 (V): HA 3.575 3.575 3.707 -0.132 RESID 28 (V): C 177.809 177.809 177.615 0.194 RESID 28 (V): CA 66.013 66.013 65.685 0.328 RESID 28 (V): CB 32.050 32.050 31.460 0.590 RESID 28 (V): H 8.008 8.008 7.408 0.600 RESID 29 (F): N 115.458 115.458 116.892 -1.434 RESID 29 (F): HA 4.209 4.209 4.221 -0.012 RESID 29 (F): C 176.366 176.366 177.599 -1.233 RESID 29 (F): CA 60.858 60.858 61.592 -0.734 RESID 29 (F): CB 39.597 39.597 38.790 0.807 RESID 29 (F): H 7.915 7.915 7.528 0.387 RESID 30 (Y): N 115.649 115.649 115.915 -0.266 RESID 30 (Y): HA 4.241 4.241 4.495 -0.254 RESID 30 (Y): C 175.388 175.388 176.461 -1.073 RESID 30 (Y): CA 59.386 59.386 60.139 -0.753 RESID 30 (Y): CB 39.640 39.640 39.434 0.206 RESID 30 (Y): H 8.002 8.002 8.099 -0.097 RESID 31 (L): N 121.144 121.144 120.248 0.896 RESID 31 (L): HA 4.448 4.448 4.715 -0.267 RESID 31 (L): CA 54.149 54.149 52.587 1.562 RESID 31 (L): CB 42.336 42.336 43.531 -1.195 RESID 31 (L): H 7.514 7.514 7.689 -0.175 RESID 32 (P): C 176.530 176.530 176.940 -0.410 RESID 33 (S): N 115.448 115.448 119.298 -3.850 RESID 33 (S): HA 4.317 4.317 4.411 -0.094 RESID 33 (S): C 174.174 174.174 174.257 -0.083 RESID 33 (S): CA 59.954 59.954 58.425 1.529 RESID 33 (S): H 8.370 8.370 8.890 -0.520 RESID 34 (D): N 119.694 119.694 121.768 -2.074 RESID 34 (D): HA 4.585 4.585 4.879 -0.294 RESID 34 (D): C 175.971 175.971 175.256 0.715 RESID 34 (D): CA 54.442 54.442 53.422 1.020 RESID 34 (D): CB 41.240 41.240 43.572 -2.332 RESID 34 (D): H 8.209 8.209 7.779 0.430 RESID 35 (C): N 114.872 114.872 118.233 -3.361 RESID 35 (C): HA 4.203 4.203 4.674 -0.471 RESID 35 (C): C 175.147 175.147 176.044 -0.897 RESID 35 (C): CA 61.121 61.121 58.795 2.326 RESID 35 (C): CB 27.886 27.886 29.343 -1.456 RESID 35 (C): H 7.750 7.750 8.492 -0.742 RESID 36 (G): N 110.059 110.059 108.577 1.482 RESID 36 (G): C 174.391 174.391 174.718 -0.327 RESID 36 (G): CA 46.287 46.287 45.383 0.904 RESID 36 (G): H 8.357 8.357 8.086 0.271 RESID 37 (E): N 121.785 121.785 120.586 1.199 RESID 37 (E): HA 4.066 4.066 4.045 0.021 RESID 37 (E): C 176.536 176.536 178.282 -1.746 RESID 37 (E): CA 58.526 58.526 58.938 -0.412 RESID 37 (E): CB 29.730 29.730 29.588 0.142 RESID 37 (E): H 8.359 8.359 8.636 -0.277 RESID 38 (K): N 123.927 123.927 119.199 4.728 RESID 38 (K): HA 4.123 4.123 3.864 0.259 RESID 38 (K): C 177.544 177.544 178.803 -1.259 RESID 38 (K): CA 58.569 58.569 59.070 -0.501 RESID 38 (K): CB 31.677 31.677 31.566 0.111 RESID 38 (K): H 8.226 8.226 8.266 -0.040 RESID 39 (M): N 117.932 117.932 118.053 -0.121 RESID 39 (M): HA 4.135 4.135 4.183 -0.048 RESID 39 (M): C 178.602 178.602 178.553 0.049 RESID 39 (M): CA 58.851 58.851 59.260 -0.409 RESID 39 (M): CB 32.220 32.220 32.193 0.027 RESID 39 (M): H 8.262 8.262 8.102 0.160 RESID 40 (T): N 117.201 117.201 115.653 1.548 RESID 40 (T): HA 3.673 3.673 3.991 -0.318 RESID 40 (T): C 175.927 175.927 176.855 -0.928 RESID 40 (T): CA 67.352 67.352 66.487 0.865 RESID 40 (T): H 8.341 8.341 7.625 0.716 RESID 41 (L): N 120.040 120.040 122.347 -2.307 RESID 41 (L): HA 4.052 4.052 4.083 -0.031 RESID 41 (L): C 177.809 177.809 177.723 0.086 RESID 41 (L): CA 58.387 58.387 57.755 0.632 RESID 41 (L): H 8.181 8.181 7.770 0.411 RESID 42 (C): N 117.556 117.556 118.498 -0.942 RESID 42 (C): HA 3.952 3.952 4.036 -0.084 RESID 42 (C): C 176.460 176.460 177.129 -0.669 RESID 42 (C): CA 64.496 64.496 62.918 1.578 RESID 42 (C): CB 26.833 26.833 27.114 -0.281 RESID 42 (C): H 7.949 7.949 7.874 0.075 RESID 43 (I): N 117.336 117.336 119.199 -1.863 RESID 43 (I): HA 3.629 3.629 3.886 -0.257 RESID 43 (I): C 177.256 177.256 178.237 -0.981 RESID 43 (I): CA 65.075 65.075 63.925 1.150 RESID 43 (I): CB 37.944 37.944 36.880 1.064 RESID 43 (I): H 8.347 8.347 7.700 0.647 RESID 44 (S): N 116.243 116.243 116.532 -0.289 RESID 44 (S): HA 4.083 4.083 4.228 -0.145 RESID 44 (S): C 176.305 176.305 176.913 -0.608 RESID 44 (S): CA 63.348 63.348 62.285 1.063 RESID 44 (S): CB 62.954 62.954 62.957 -0.003 RESID 44 (S): H 8.064 8.064 7.291 0.773 RESID 45 (V): N 120.333 120.333 122.086 -1.753 RESID 45 (V): HA 3.516 3.516 3.764 -0.248 RESID 45 (V): C 177.247 177.247 177.247 0.000 RESID 45 (V): CA 66.938 66.938 65.516 1.422 RESID 45 (V): CB 31.760 31.760 31.889 -0.129 RESID 45 (V): H 8.036 8.036 8.025 0.011 RESID 46 (L): N 119.430 119.430 120.286 -0.856 RESID 46 (L): HA 3.948 3.948 4.054 -0.106 RESID 46 (L): C 180.032 180.032 178.530 1.502 RESID 46 (L): CA 58.526 58.526 58.229 0.297 RESID 46 (L): CB 41.985 41.985 41.905 0.080 RESID 46 (L): H 7.959 7.959 7.412 0.547 RESID 47 (L): N 121.110 121.110 119.570 1.540 RESID 47 (L): HA 3.998 3.998 3.945 0.053 RESID 47 (L): C 177.985 177.985 178.633 -0.648 RESID 47 (L): CA 58.439 58.439 57.580 0.859 RESID 47 (L): CB 42.046 42.046 41.551 0.495 RESID 47 (L): H 8.695 8.695 7.537 1.158 RESID 48 (A): N 121.251 121.251 122.241 -0.990 RESID 48 (A): HA 3.845 3.845 3.806 0.039 RESID 48 (A): C 178.834 178.834 179.517 -0.683 RESID 48 (A): CA 55.709 55.709 55.128 0.581 RESID 48 (A): CB 18.133 18.133 17.944 0.189 RESID 48 (A): H 8.272 8.272 7.602 0.670 RESID 49 (L): N 116.290 116.290 118.174 -1.884 RESID 49 (L): HA 3.997 3.997 4.175 -0.178 RESID 49 (L): C 178.068 178.068 179.084 -1.016 RESID 49 (L): CA 58.308 58.308 57.888 0.420 RESID 49 (L): CB 41.946 41.946 42.077 -0.131 RESID 49 (L): H 8.526 8.526 7.756 0.770 RESID 50 (T): N 115.495 115.495 115.453 0.042 RESID 50 (T): HA 3.692 3.692 3.981 -0.289 RESID 50 (T): C 176.061 176.061 176.376 -0.315 RESID 50 (T): CA 68.786 68.786 66.454 2.333 RESID 50 (T): H 7.996 7.996 7.518 0.478 RESID 51 (V): N 119.977 119.977 121.754 -1.777 RESID 51 (V): HA 3.496 3.496 3.581 -0.085 RESID 51 (V): C 177.063 177.063 178.299 -1.236 RESID 51 (V): CA 67.363 67.363 66.831 0.532 RESID 51 (V): CB 31.618 31.618 31.052 0.567 RESID 51 (V): H 8.145 8.145 8.031 0.114 RESID 52 (F): N 118.836 118.836 119.094 -0.258 RESID 52 (F): HA 4.102 4.102 4.262 -0.160 RESID 52 (F): C 176.721 176.721 177.849 -1.128 RESID 52 (F): CA 61.639 61.639 61.985 -0.346 RESID 52 (F): CB 39.329 39.329 38.135 1.194 RESID 52 (F): H 8.354 8.354 7.720 0.634 RESID 53 (L): N 117.271 117.271 120.269 -2.998 RESID 53 (L): HA 3.872 3.872 3.958 -0.086 RESID 53 (L): C 179.184 179.184 179.023 0.161 RESID 53 (L): CA 57.857 57.857 58.289 -0.432 RESID 53 (L): CB 41.995 41.995 41.983 0.011 RESID 53 (L): H 8.438 8.438 7.793 0.645 RESID 54 (L): N 119.310 119.310 118.732 0.578 RESID 54 (L): HA 4.007 4.007 4.043 -0.036 RESID 54 (L): C 179.224 179.224 178.753 0.471 RESID 54 (L): CA 58.088 58.088 57.581 0.507 RESID 54 (L): CB 42.029 42.029 41.644 0.385 RESID 54 (L): H 8.147 8.147 7.591 0.556 RESID 55 (L): N 118.400 118.400 120.171 -1.771 RESID 55 (L): HA 4.100 4.100 3.888 0.212 RESID 55 (L): C 178.974 178.974 179.147 -0.173 RESID 55 (L): CA 57.861 57.861 58.694 -0.834 RESID 55 (L): CB 41.972 41.972 42.092 -0.120 RESID 55 (L): H 8.096 8.096 7.647 0.449 RESID 56 (I): N 115.919 115.919 117.557 -1.638 RESID 56 (I): HA 3.856 3.856 4.115 -0.259 RESID 56 (I): C 176.763 176.763 178.354 -1.591 RESID 56 (I): CA 63.511 63.511 64.165 -0.654 RESID 56 (I): CB 37.689 37.689 37.923 -0.234 RESID 56 (I): H 8.028 8.028 7.828 0.200 RESID 57 (S): N 114.862 114.862 115.212 -0.350 RESID 57 (S): HA 4.178 4.178 4.248 -0.070 RESID 57 (S): C 175.258 175.258 175.645 -0.387 RESID 57 (S): CA 60.946 60.946 61.274 -0.328 RESID 57 (S): CB 63.558 63.558 63.359 0.199 RESID 57 (S): H 7.689 7.689 8.223 -0.534 RESID 58 (K): N 118.080 118.080 117.340 0.740 RESID 58 (K): HA 4.287 4.287 4.360 -0.073 RESID 58 (K): C 176.668 176.668 177.222 -0.554 RESID 58 (K): CA 56.107 56.107 57.181 -1.074 RESID 58 (K): CB 32.064 32.064 33.332 -1.268 RESID 58 (K): H 7.595 7.595 7.546 0.049 RESID 59 (I): N 116.926 116.926 123.229 -6.303 RESID 59 (I): HA 4.034 4.034 4.242 -0.208 RESID 59 (I): C 175.226 175.226 174.101 1.125 RESID 59 (I): CA 62.384 62.384 60.669 1.715 RESID 59 (I): CB 38.073 38.073 39.857 -1.784 RESID 59 (I): H 7.706 7.706 7.452 0.254 RESID 60 (V): N 119.235 119.235 123.542 -4.307 RESID 60 (V): HA 4.326 4.326 4.649 -0.323 RESID 60 (V): CA 59.747 59.747 57.766 1.981 RESID 60 (V): CB 32.266 32.266 31.425 0.841 RESID 60 (V): H 7.586 7.586 8.135 -0.549 RESID 61 (P): HA 4.644 4.644 4.775 -0.131 RESID 61 (P): CA 61.521 61.521 61.446 0.075 RESID 61 (P): CB 31.136 31.136 30.835 0.301 RESID 62 (P): HA 4.491 4.491 4.359 0.132 RESID 62 (P): C 176.912 176.912 176.529 0.383 RESID 62 (P): CA 63.243 63.243 64.143 -0.900 RESID 62 (P): CB 31.878 31.878 31.815 0.063 RESID 63 (T): N 111.607 111.607 112.968 -1.361 RESID 63 (T): HA 4.447 4.447 4.313 0.134 RESID 63 (T): C 174.725 174.725 174.510 0.215 RESID 63 (T): CA 61.245 61.245 61.646 -0.401 RESID 63 (T): CB 69.807 69.807 67.569 2.238 RESID 63 (T): H 7.915 7.915 7.976 -0.061 RESID 64 (S): N 116.516 116.516 119.740 -3.224 RESID 64 (S): HA 4.411 4.411 4.721 -0.310 RESID 64 (S): C 174.580 174.580 174.871 -0.291 RESID 64 (S): CA 58.608 58.608 58.126 0.482 RESID 64 (S): CB 63.742 63.742 62.959 0.783 RESID 64 (S): H 8.127 8.127 8.084 0.043 RESID 65 (S): N 116.921 116.921 114.951 1.970 RESID 65 (S): HA 4.453 4.453 4.699 -0.246 RESID 65 (S): C 174.100 174.100 173.959 0.141 RESID 65 (S): CA 58.584 58.584 58.199 0.385 RESID 65 (S): CB 63.668 63.668 64.192 -0.524 RESID 65 (S): H 8.169 8.169 7.963 0.206 RESID 66 (D): N 120.478 120.478 120.640 -0.162 RESID 66 (D): HA 4.624 4.624 4.716 -0.092 RESID 66 (D): C 175.730 175.730 174.503 1.227 RESID 66 (D): CA 54.245 54.245 53.223 1.022 RESID 66 (D): CB 41.195 41.195 42.200 -1.005 RESID 66 (D): H 8.154 8.154 7.817 0.337 RESID 67 (S): N 115.159 115.159 116.128 -0.969 RESID 67 (S): HA 4.528 4.528 4.303 0.226 RESID 67 (S): CA 56.493 56.493 57.958 -1.465 RESID 67 (S): CB 63.604 63.604 62.813 0.791 RESID 67 (S): H 7.930 7.930 8.356 -0.426 RESID 68 (P): HA 4.395 4.395 4.549 -0.154 RESID 68 (P): C 176.652 176.652 176.406 0.246 RESID 68 (P): CA 63.593 63.593 62.681 0.912 RESID 68 (P): CB 31.352 31.352 33.028 -1.676 RESID 69 (S): N 115.859 115.859 112.653 3.206 RESID 69 (S): HA 4.436 4.436 4.188 0.248 RESID 69 (S): C 174.611 174.611 175.724 -1.113 RESID 69 (S): CA 58.264 58.264 59.050 -0.786 RESID 69 (S): CB 63.919 63.919 64.315 -0.396 RESID 69 (S): H 8.256 8.256 8.232 0.024 RESID 70 (V): N 117.241 117.241 119.689 -2.448 RESID 70 (V): HA 3.802 3.802 3.889 -0.087 RESID 70 (V): C 177.772 177.772 177.466 0.306 RESID 70 (V): CA 66.644 66.644 66.061 0.583 RESID 70 (V): CB 31.896 31.896 31.245 0.651 RESID 70 (V): H 8.211 8.211 8.459 -0.248 RESID 71 (G): N 106.999 106.999 107.273 -0.274 RESID 71 (G): C 175.551 175.551 175.609 -0.058 RESID 71 (G): CA 47.245 47.245 45.989 1.256 RESID 71 (G): H 8.566 8.566 8.396 0.170 RESID 72 (E): N 121.376 121.376 122.721 -1.345 RESID 72 (E): HA 3.889 3.889 3.924 -0.035 RESID 72 (E): C 178.495 178.495 178.587 -0.092 RESID 72 (E): CA 60.118 60.118 59.277 0.841 RESID 72 (E): CB 29.590 29.590 29.307 0.283 RESID 72 (E): H 7.919 7.919 7.626 0.293 RESID 73 (Y): N 117.643 117.643 117.815 -0.172 RESID 73 (Y): HA 4.062 4.062 4.244 -0.182 RESID 73 (Y): C 179.921 179.921 178.316 1.605 RESID 73 (Y): CA 62.130 62.130 59.821 2.309 RESID 73 (Y): CB 38.917 38.917 37.842 1.075 RESID 73 (Y): H 8.095 8.095 7.597 0.498 RESID 74 (L): N 121.712 121.712 120.453 1.259 RESID 74 (L): HA 4.063 4.063 3.892 0.171 RESID 74 (L): C 178.385 178.385 178.873 -0.488 RESID 74 (L): CA 58.474 58.474 57.969 0.505 RESID 74 (L): CB 41.938 41.938 41.130 0.807 RESID 74 (L): H 8.615 8.615 7.667 0.948 RESID 75 (M): N 119.087 119.087 118.741 0.346 RESID 75 (M): HA 4.056 4.056 4.100 -0.044 RESID 75 (M): C 177.851 177.851 178.946 -1.095 RESID 75 (M): CA 59.166 59.166 59.256 -0.090 RESID 75 (M): CB 32.093 32.093 32.188 -0.095 RESID 75 (M): H 8.362 8.362 7.944 0.418 RESID 76 (F): N 117.788 117.788 117.524 0.264 RESID 76 (F): HA 4.105 4.105 4.308 -0.203 RESID 76 (F): C 177.305 177.305 177.771 -0.466 RESID 76 (F): CA 61.376 61.376 60.892 0.484 RESID 76 (F): CB 38.961 38.961 38.332 0.629 RESID 76 (F): H 8.471 8.471 8.057 0.414 RESID 77 (T): N 115.298 115.298 117.227 -1.929 RESID 77 (T): HA 3.673 3.673 4.109 -0.436 RESID 77 (T): C 176.057 176.057 176.692 -0.635 RESID 77 (T): CA 68.423 68.423 67.315 1.108 RESID 77 (T): CB 68.204 68.204 68.830 -0.626 RESID 77 (T): H 8.179 8.179 8.445 -0.266 RESID 78 (M): N 119.204 119.204 120.595 -1.391 RESID 78 (M): HA 4.092 4.092 4.151 -0.059 RESID 78 (M): C 179.421 179.421 178.283 1.138 RESID 78 (M): CA 58.810 58.810 59.637 -0.827 RESID 78 (M): CB 32.176 32.176 31.906 0.270 RESID 78 (M): H 8.310 8.310 8.506 -0.196 RESID 79 (V): N 122.115 122.115 119.950 2.165 RESID 79 (V): HA 3.492 3.492 3.716 -0.224 RESID 79 (V): C 176.866 176.866 178.129 -1.263 RESID 79 (V): CA 67.374 67.374 66.700 0.674 RESID 79 (V): CB 31.615 31.615 31.143 0.472 RESID 79 (V): H 8.239 8.239 7.607 0.632 RESID 80 (L): N 120.240 120.240 120.492 -0.252 RESID 80 (L): HA 3.939 3.939 3.909 0.030 RESID 80 (L): C 180.078 180.078 179.651 0.427 RESID 80 (L): CA 58.597 58.597 57.764 0.833 RESID 80 (L): CB 41.941 41.941 40.764 1.177 RESID 80 (L): H 8.058 8.058 7.447 0.611 RESID 81 (V): N 120.008 120.008 118.548 1.460 RESID 81 (V): HA 3.458 3.458 3.688 -0.230 RESID 81 (V): C 177.670 177.670 178.333 -0.663 RESID 81 (V): CA 67.337 67.337 67.346 -0.009 RESID 81 (V): CB 31.615 31.615 31.154 0.461 RESID 81 (V): H 8.800 8.800 8.675 0.125 RESID 82 (T): N 116.872 116.872 117.081 -0.209 RESID 82 (T): HA 3.676 3.676 3.967 -0.291 RESID 82 (T): C 176.268 176.268 176.828 -0.560 RESID 82 (T): CA 68.590 68.590 67.147 1.443 RESID 82 (T): CB 68.468 68.468 68.786 -0.318 RESID 82 (T): H 8.109 8.109 8.007 0.102 RESID 83 (F): N 119.777 119.777 119.977 -0.200 RESID 83 (F): HA 4.081 4.081 4.237 -0.156 RESID 83 (F): C 178.015 178.015 177.531 0.484 RESID 83 (F): CA 61.612 61.612 61.487 0.125 RESID 83 (F): CB 38.686 38.686 38.630 0.056 RESID 83 (F): H 8.754 8.754 7.878 0.876 RESID 84 (S): N 117.769 117.769 115.559 2.210 RESID 84 (S): HA 4.091 4.091 4.367 -0.276 RESID 84 (S): C 175.899 175.899 176.826 -0.927 RESID 84 (S): CA 63.269 63.269 61.722 1.547 RESID 84 (S): CB 62.962 62.962 63.205 -0.242 RESID 84 (S): H 8.335 8.335 7.885 0.450 RESID 85 (I): N 122.986 122.986 122.110 0.876 RESID 85 (I): HA 3.649 3.649 3.911 -0.262 RESID 85 (I): C 177.778 177.778 178.022 -0.244 RESID 85 (I): CA 65.504 65.504 63.806 1.698 RESID 85 (I): CB 38.115 38.115 37.067 1.048 RESID 85 (I): H 8.187 8.187 7.631 0.556 RESID 86 (V): N 117.289 117.289 119.200 -1.911 RESID 86 (V): HA 3.509 3.509 3.577 -0.068 RESID 86 (V): C 177.816 177.816 178.460 -0.644 RESID 86 (V): CA 67.047 67.047 66.715 0.332 RESID 86 (V): CB 31.597 31.597 30.588 1.009 RESID 86 (V): H 8.367 8.367 7.689 0.678 RESID 87 (T): N 116.788 116.788 115.100 1.688 RESID 87 (T): HA 3.758 3.758 3.908 -0.150 RESID 87 (T): C 176.095 176.095 176.784 -0.689 RESID 87 (T): CA 67.248 67.248 66.489 0.759 RESID 87 (T): H 8.007 8.007 7.867 0.140 RESID 88 (S): N 116.157 116.157 118.749 -2.592 RESID 88 (S): HA 4.018 4.018 4.305 -0.287 RESID 88 (S): C 174.932 174.932 176.185 -1.253 RESID 88 (S): CA 62.717 62.717 61.967 0.750 RESID 88 (S): CB 62.954 62.954 62.486 0.468 RESID 88 (S): H 7.662 7.662 7.757 -0.095 RESID 89 (V): N 117.956 117.956 121.691 -3.735 RESID 89 (V): HA 3.516 3.516 3.706 -0.190 RESID 89 (V): CA 67.266 67.266 66.514 0.752 RESID 89 (V): H 8.274 8.274 7.479 0.795 RESID 90 (C): N 116.319 116.319 118.136 -1.817 RESID 90 (C): HA 4.229 4.229 4.225 0.004 RESID 90 (C): C 175.174 175.174 177.040 -1.866 RESID 90 (C): CA 62.618 62.618 63.560 -0.942 RESID 90 (C): CB 26.791 26.791 27.562 -0.771 RESID 90 (C): H 7.654 7.654 7.724 -0.070 RESID 91 (V): N 115.534 115.534 118.714 -3.180 RESID 91 (V): HA 3.626 3.626 3.755 -0.129 RESID 91 (V): C 176.038 176.038 177.621 -1.583 RESID 91 (V): CA 63.608 63.608 66.245 -2.637 RESID 91 (V): CB 31.922 31.922 31.782 0.141 RESID 91 (V): H 7.760 7.760 7.827 -0.067 RESID 92 (L): N 119.713 119.713 118.570 1.143 RESID 92 (L): HA 4.240 4.240 4.160 0.080 RESID 92 (L): C 176.769 176.769 177.023 -0.254 RESID 92 (L): CA 55.590 55.590 56.742 -1.152 RESID 92 (L): CB 41.932 41.932 42.556 -0.624 RESID 92 (L): H 7.732 7.732 7.486 0.246 RESID 93 (N): N 117.817 117.817 113.386 4.431 RESID 93 (N): HA 4.676 4.676 4.838 -0.162 RESID 93 (N): C 174.955 174.955 173.295 1.660 RESID 93 (N): CA 53.255 53.255 52.390 0.865 RESID 93 (N): CB 39.508 39.508 39.754 -0.246 RESID 93 (N): H 7.916 7.916 7.972 -0.056 RESID 94 (V): N 118.650 118.650 121.670 -3.020 RESID 94 (V): HA 4.024 4.024 4.466 -0.442 RESID 94 (V): C 175.740 175.740 174.955 0.785 RESID 94 (V): CA 62.532 62.532 61.604 0.928 RESID 94 (V): CB 32.632 32.632 33.800 -1.168 RESID 94 (V): H 7.730 7.730 8.190 -0.460 RESID 95 (H): N 121.293 121.293 124.957 -3.664 RESID 95 (H): HA 4.619 4.619 4.888 -0.269 RESID 95 (H): C 174.146 174.146 173.719 0.427 RESID 95 (H): CA 55.582 55.582 55.663 -0.081 RESID 95 (H): CB 29.755 29.755 31.645 -1.889 RESID 95 (H): H 8.341 8.341 8.605 -0.264 RESID 96 (H): N 122.728 122.728 119.457 3.271 RESID 96 (H): HA 4.635 4.635 4.413 0.222 RESID 96 (H): CA 55.582 55.582 55.562 0.020 RESID 96 (H): CB 29.773 29.773 29.592 0.181 RESID 96 (H): H 8.333 8.333 8.792 -0.459 RESID 97 (R): HA 4.295 4.295 4.291 0.004 RESID 97 (R): C 175.776 175.776 175.455 0.321 RESID 97 (R): CA 56.230 56.230 56.599 -0.369 RESID 97 (R): CB 31.030 31.030 31.106 -0.076 RESID 98 (S): N 118.439 118.439 121.206 -2.767 RESID 98 (S): HA 4.736 4.736 4.767 -0.031 RESID 98 (S): CA 56.614 56.614 57.022 -0.408 RESID 98 (S): CB 63.622 63.622 62.750 0.872 RESID 98 (S): H 8.250 8.250 8.262 -0.012 RESID 99 (P): HA 4.394 4.394 4.363 0.031 RESID 99 (P): C 176.879 176.879 176.502 0.377 RESID 99 (P): CA 63.697 63.697 63.763 -0.066 RESID 99 (P): CB 32.046 32.046 31.990 0.056 RESID 100 (E): N 120.297 120.297 118.006 2.291 RESID 100 (E): HA 4.299 4.299 4.193 0.106 RESID 100 (E): C 176.576 176.576 176.896 -0.320 RESID 100 (E): CA 56.467 56.467 56.375 0.092 RESID 100 (E): CB 29.944 29.944 29.748 0.196 RESID 100 (E): H 8.391 8.391 8.418 -0.027 RESID 101 (T): N 114.144 114.144 116.727 -2.583 RESID 101 (T): HA 4.280 4.280 4.240 0.040 RESID 101 (T): C 174.515 174.515 175.113 -0.598 RESID 101 (T): CA 61.975 61.975 63.415 -1.440 RESID 101 (T): CB 69.817 69.817 69.187 0.630 RESID 101 (T): H 7.946 7.946 8.135 -0.189 RESID 102 (H): N 120.429 120.429 121.753 -1.324 RESID 102 (H): HA 4.750 4.750 4.778 -0.028 RESID 102 (H): C 174.764 174.764 175.209 -0.445 RESID 102 (H): CA 55.685 55.685 54.734 0.951 RESID 102 (H): CB 29.245 29.245 30.553 -1.308 RESID 102 (H): H 8.459 8.459 7.991 0.468 RESID 103 (T): N 114.319 114.319 118.737 -4.418 RESID 103 (T): HA 4.345 4.345 4.307 0.038 RESID 103 (T): C 175.087 175.087 175.353 -0.266 RESID 103 (T): CA 61.976 61.976 62.308 -0.332 RESID 103 (T): CB 69.831 69.831 69.454 0.377 RESID 103 (T): H 8.068 8.068 8.424 -0.356 RESID 104 (G): N 111.143 111.143 108.932 2.211 RESID 104 (G): C 174.757 174.757 173.736 1.021 RESID 104 (G): CA 45.602 45.602 44.679 0.923 RESID 104 (G): H 8.389 8.389 8.644 -0.255 RESID 105 (G): N 108.642 108.642 109.741 -1.099 RESID 105 (G): C 174.892 174.892 174.715 0.177 RESID 105 (G): CA 45.602 45.602 45.478 0.124 RESID 105 (G): H 8.272 8.272 10.009 -1.737 RESID 106 (G): N 108.820 108.820 106.985 1.835 RESID 106 (G): C 174.886 174.886 174.244 0.642 RESID 106 (G): CA 45.602 45.602 45.254 0.348 RESID 106 (G): H 8.359 8.359 8.250 0.109 RESID 107 (G): N 108.550 108.550 106.926 1.624 RESID 107 (G): C 174.886 174.886 174.771 0.115 RESID 107 (G): CA 45.602 45.602 45.031 0.571 RESID 107 (G): H 8.338 8.338 8.039 0.299 RESID 108 (G): N 108.519 108.519 107.211 1.308 RESID 108 (G): C 175.411 175.411 175.754 -0.343 RESID 108 (G): CA 45.807 45.807 44.574 1.233 RESID 108 (G): H 8.336 8.336 8.309 0.027 RESID 109 (I): N 120.914 120.914 120.873 0.041 RESID 109 (I): HA 3.976 3.976 3.736 0.240 RESID 109 (I): C 176.019 176.019 176.027 -0.008 RESID 109 (I): CA 62.927 62.927 64.283 -1.356 RESID 109 (I): CB 38.073 38.073 38.050 0.023 RESID 109 (I): H 8.233 8.233 8.330 -0.097 RESID 110 (D): N 121.149 121.149 120.022 1.127 RESID 110 (D): HA 4.252 4.252 4.489 -0.237 RESID 110 (D): C 177.648 177.648 178.840 -1.192 RESID 110 (D): CA 56.801 56.801 58.270 -1.469 RESID 110 (D): CB 40.181 40.181 40.253 -0.072 RESID 110 (D): H 8.369 8.369 8.632 -0.263 RESID 111 (R): N 119.198 119.198 119.912 -0.714 RESID 111 (R): HA 3.989 3.989 4.253 -0.264 RESID 111 (R): C 177.502 177.502 178.843 -1.341 RESID 111 (R): CA 58.720 58.720 58.255 0.465 RESID 111 (R): CB 30.103 30.103 29.743 0.360 RESID 111 (R): H 7.835 7.835 7.561 0.274 RESID 112 (L): N 118.935 118.935 121.660 -2.725 RESID 112 (L): HA 4.003 4.003 3.998 0.005 RESID 112 (L): C 178.356 178.356 178.708 -0.352 RESID 112 (L): CA 58.235 58.235 58.834 -0.599 RESID 112 (L): CB 41.743 41.743 41.903 -0.160 RESID 112 (L): H 7.783 7.783 8.210 -0.427 RESID 113 (F): N 116.117 116.117 117.944 -1.827 RESID 113 (F): HA 4.084 4.084 4.257 -0.173 RESID 113 (F): C 177.092 177.092 178.506 -1.414 RESID 113 (F): CA 62.392 62.392 62.077 0.315 RESID 113 (F): CB 38.891 38.891 38.712 0.178 RESID 113 (F): H 8.072 8.072 7.986 0.086 RESID 114 (L): N 118.710 118.710 119.787 -1.077 RESID 114 (L): HA 4.001 4.001 4.192 -0.191 RESID 114 (L): C 178.210 178.210 178.897 -0.687 RESID 114 (L): CA 58.509 58.509 58.151 0.357 RESID 114 (L): CB 41.784 41.784 41.252 0.532 RESID 114 (L): H 7.881 7.881 7.949 -0.068 RESID 115 (W): N 117.801 117.801 121.331 -3.530 RESID 115 (W): HA 4.282 4.282 4.411 -0.129 RESID 115 (W): C 178.536 178.536 179.353 -0.817 RESID 115 (W): CA 60.744 60.744 61.602 -0.858 RESID 115 (W): CB 29.125 29.125 30.018 -0.893 RESID 115 (W): H 7.925 7.925 8.437 -0.512 RESID 116 (I): N 118.212 118.212 115.762 2.450 RESID 116 (I): HA 3.694 3.694 4.023 -0.329 RESID 116 (I): C 177.423 177.423 177.597 -0.174 RESID 116 (I): CA 65.987 65.987 64.821 1.166 RESID 116 (I): CB 38.151 38.151 37.601 0.550 RESID 116 (I): H 8.355 8.355 8.368 -0.013 RESID 117 (F): N 119.509 119.509 121.279 -1.770 RESID 117 (F): HA 4.094 4.094 4.313 -0.219 RESID 117 (F): C 177.389 177.389 177.100 0.289 RESID 117 (F): CA 61.945 61.945 62.157 -0.212 RESID 117 (F): CB 38.939 38.939 39.167 -0.228 RESID 117 (F): H 8.419 8.419 7.518 0.901 RESID 118 (V): N 118.927 118.927 119.007 -0.080 RESID 118 (V): HA 3.510 3.510 3.669 -0.159 RESID 118 (V): C 177.452 177.452 177.331 0.121 RESID 118 (V): CA 67.440 67.440 66.690 0.750 RESID 118 (V): CB 31.462 31.462 31.233 0.229 RESID 118 (V): H 8.509 8.509 7.911 0.598 RESID 119 (F): N 118.638 118.638 121.125 -2.487 RESID 119 (F): HA 4.040 4.040 4.142 -0.102 RESID 119 (F): C 177.403 177.403 177.179 0.224 RESID 119 (F): CA 62.603 62.603 61.714 0.889 RESID 119 (F): CB 39.145 39.145 39.076 0.069 RESID 119 (F): H 8.477 8.477 7.748 0.729 RESID 120 (V): N 118.660 118.660 118.521 0.139 RESID 120 (V): HA 3.467 3.467 3.270 0.197 RESID 120 (V): C 177.851 177.851 177.550 0.301 RESID 120 (V): CA 67.436 67.436 65.840 1.596 RESID 120 (V): CB 31.659 31.659 31.422 0.238 RESID 120 (V): H 8.705 8.705 7.819 0.886 RESID 121 (C): N 117.055 117.055 119.085 -2.030 RESID 121 (C): HA 3.902 3.902 4.095 -0.193 RESID 121 (C): C 177.629 177.629 176.427 1.202 RESID 121 (C): CA 64.339 64.339 62.850 1.489 RESID 121 (C): CB 26.789 26.789 27.369 -0.580 RESID 121 (C): H 7.981 7.981 7.558 0.423 RESID 122 (V): N 120.422 120.422 121.000 -0.578 RESID 122 (V): HA 3.479 3.479 3.481 -0.002 RESID 122 (V): C 176.923 176.923 177.510 -0.587 RESID 122 (V): CA 67.261 67.261 67.006 0.255 RESID 122 (V): CB 32.126 32.126 31.770 0.356 RESID 122 (V): H 8.487 8.487 8.344 0.143 RESID 123 (F): N 117.927 117.927 119.320 -1.393 RESID 123 (F): HA 4.034 4.034 3.986 0.048 RESID 123 (F): C 178.151 178.151 177.707 0.444 RESID 123 (F): CA 62.094 62.094 62.309 -0.215 RESID 123 (F): CB 38.637 38.637 38.346 0.291 RESID 123 (F): H 8.630 8.630 8.601 0.029 RESID 124 (G): N 106.539 106.539 105.730 0.809 RESID 124 (G): C 174.290 174.290 175.907 -1.617 RESID 124 (G): CA 47.551 47.551 47.608 -0.057 RESID 124 (G): H 8.689 8.689 8.145 0.544 RESID 125 (T): N 117.059 117.059 119.437 -2.378 RESID 125 (T): HA 3.649 3.649 3.966 -0.317 RESID 125 (T): C 176.231 176.231 176.634 -0.403 RESID 125 (T): CA 67.989 67.989 67.610 0.379 RESID 125 (T): H 7.553 7.553 7.873 -0.320 RESID 126 (I): N 119.538 119.538 120.702 -1.164 RESID 126 (I): HA 3.648 3.648 3.638 0.010 RESID 126 (I): C 177.976 177.976 177.932 0.044 RESID 126 (I): CA 65.715 65.715 64.806 0.909 RESID 126 (I): CB 37.830 37.830 37.557 0.273 RESID 126 (I): H 8.003 8.003 8.451 -0.448 RESID 127 (G): N 105.404 105.404 108.159 -2.755 RESID 127 (G): C 174.597 174.597 176.263 -1.666 RESID 127 (G): CA 47.569 47.569 47.049 0.520 RESID 127 (G): H 8.438 8.438 8.005 0.433 RESID 128 (M): N 117.893 117.893 119.588 -1.695 RESID 128 (M): HA 4.153 4.153 4.343 -0.190 RESID 128 (M): C 177.815 177.815 178.002 -0.187 RESID 128 (M): CA 58.198 58.198 58.143 0.055 RESID 128 (M): CB 32.113 32.113 32.578 -0.465 RESID 128 (M): H 7.821 7.821 7.687 0.134 RESID 129 (F): N 116.018 116.018 120.734 -4.716 RESID 129 (F): HA 4.134 4.134 4.223 -0.089 RESID 129 (F): C 175.863 175.863 175.507 0.356 RESID 129 (F): CA 59.815 59.815 60.532 -0.718 RESID 129 (F): CB 39.090 39.090 39.144 -0.054 RESID 129 (F): H 7.797 7.797 8.216 -0.419 RESID 130 (L): N 115.806 115.806 117.420 -1.614 RESID 130 (L): HA 4.338 4.338 4.224 0.114 RESID 130 (L): C 177.219 177.219 177.223 -0.004 RESID 130 (L): CA 55.467 55.467 54.494 0.973 RESID 130 (L): CB 42.424 42.424 41.784 0.640 RESID 130 (L): H 7.745 7.745 7.485 0.260 RESID 131 (Q): N 118.630 118.630 119.672 -1.042 RESID 131 (Q): HA 4.104 4.104 4.117 -0.013 RESID 131 (Q): CA 60.319 60.319 58.106 2.213 RESID 131 (Q): CB 26.821 26.821 27.606 -0.785 RESID 131 (Q): H 7.808 7.808 7.436 0.372 RESID 132 (P): HA 4.373 4.373 4.385 -0.012 RESID 132 (P): C 177.739 177.739 177.002 0.737 RESID 132 (P): CA 65.383 65.383 62.765 2.618 RESID 132 (P): CB 31.526 31.526 32.085 -0.559 RESID 133 (L): N 115.632 115.632 116.665 -1.033 RESID 133 (L): HA 4.064 4.064 4.150 -0.086 RESID 133 (L): C 176.918 176.918 176.057 0.861 RESID 133 (L): CA 56.401 56.401 56.780 -0.379 RESID 133 (L): CB 41.989 41.989 42.010 -0.021 RESID 133 (L): H 7.689 7.689 8.197 -0.508 RESID 134 (F): N 114.807 114.807 116.518 -1.711 RESID 134 (F): HA 4.529 4.529 4.644 -0.115 RESID 134 (F): C 175.245 175.245 175.093 0.152 RESID 134 (F): CA 57.738 57.738 57.611 0.127 RESID 134 (F): CB 39.609 39.609 39.724 -0.115 RESID 134 (F): H 7.679 7.679 7.421 0.258 RESID 135 (Q): N 118.318 118.318 119.945 -1.627 RESID 135 (Q): HA 4.315 4.315 4.042 0.273 RESID 135 (Q): C 175.361 175.361 175.230 0.131 RESID 135 (Q): CA 56.107 56.107 57.427 -1.320 RESID 135 (Q): CB 29.866 29.866 29.091 0.775 RESID 135 (Q): H 7.651 7.651 8.707 -1.056 RESID 136 (E): N 120.684 120.684 120.288 0.396 RESID 136 (E): HA 4.311 4.311 4.261 0.050 RESID 136 (E): C 175.153 175.153 175.648 -0.495 RESID 136 (E): CA 56.475 56.475 57.198 -0.723 RESID 136 (E): CB 30.232 30.232 28.342 1.890 RESID 136 (E): H 8.109 8.109 8.679 -0.570 N HA C CA CB H RESID 4 (E): -4.907 -0.237 1.199 1.823 0.049 -0.622 RESID 5 (E): 0.486 0.187 1.196 -0.422 0.795 -0.201 RESID 6 (E): -0.541 -0.183 ----- 0.681 -0.153 -0.298 RESID 7 (P): ----- -0.236 0.034 0.656 -0.239 ----- RESID 8 (L): 0.399 -0.244 -0.792 0.268 0.586 0.059 RESID 9 (F): 0.871 -0.102 0.561 0.616 -0.642 0.427 RESID 10 (Y): -2.586 -0.015 0.214 -1.045 -0.230 0.331 RESID 11 (T): 0.513 -0.095 -0.918 0.719 0.013 0.136 RESID 12 (I): 0.126 -0.062 -1.503 0.198 0.314 0.696 RESID 13 (N): -2.954 -0.122 -1.113 -0.094 1.449 0.101 RESID 14 (L): -4.058 0.043 -0.649 -0.106 -0.277 0.040 RESID 15 (I): -1.644 -0.154 ----- 3.288 1.118 0.724 RESID 17 (P): ----- -0.347 -1.630 0.969 -0.253 ----- RESID 18 (C): -4.309 -0.191 0.684 0.559 -0.337 -0.302 RESID 19 (V): 4.501 -0.371 0.299 1.466 1.155 0.618 RESID 20 (L): -0.388 0.065 -1.250 0.792 -0.053 1.144 RESID 21 (I): -0.822 0.036 -1.474 1.020 1.681 -0.233 RESID 22 (T): -0.411 -0.169 -0.490 0.908 -0.223 0.170 RESID 23 (S): -1.535 -0.012 -1.214 2.737 0.110 0.407 RESID 24 (L): -1.005 0.016 -0.610 0.506 0.225 0.203 RESID 25 (A): -1.643 -0.011 -1.661 0.527 0.388 0.658 RESID 26 (I): -3.486 0.041 -0.104 0.827 0.038 0.967 RESID 27 (L): -1.970 0.048 -0.610 -0.026 0.262 -0.313 RESID 28 (V): -5.281 -0.132 0.194 0.328 0.590 0.600 RESID 29 (F): -1.434 -0.012 -1.233 -0.734 0.807 0.387 RESID 30 (Y): -0.266 -0.254 -1.073 -0.753 0.206 -0.097 RESID 31 (L): 0.896 -0.267 ----- 1.562 -1.195 -0.175 RESID 32 (P): ----- ----- -0.410 ----- ----- ----- RESID 33 (S): -3.850 -0.094 -0.083 1.529 ----- -0.520 RESID 34 (D): -2.074 -0.294 0.715 1.020 -2.332 0.430 RESID 35 (C): -3.361 -0.471 -0.897 2.326 -1.456 -0.742 RESID 36 (G): 1.482 ----- -0.327 0.904 ----- 0.271 RESID 37 (E): 1.199 0.021 -1.746 -0.412 0.142 -0.277 RESID 38 (K): 4.728 0.259 -1.259 -0.501 0.111 -0.040 RESID 39 (M): -0.121 -0.048 0.049 -0.409 0.027 0.160 RESID 40 (T): 1.548 -0.318 -0.928 0.865 ----- 0.716 RESID 41 (L): -2.307 -0.031 0.086 0.632 ----- 0.411 RESID 42 (C): -0.942 -0.084 -0.669 1.578 -0.281 0.075 RESID 43 (I): -1.863 -0.257 -0.981 1.150 1.064 0.647 RESID 44 (S): -0.289 -0.145 -0.608 1.063 -0.003 0.773 RESID 45 (V): -1.753 -0.248 0.000 1.422 -0.129 0.011 RESID 46 (L): -0.856 -0.106 1.502 0.297 0.080 0.547 RESID 47 (L): 1.540 0.053 -0.648 0.859 0.495 1.158 RESID 48 (A): -0.990 0.039 -0.683 0.581 0.189 0.670 RESID 49 (L): -1.884 -0.178 -1.016 0.420 -0.131 0.770 RESID 50 (T): 0.042 -0.289 -0.315 2.333 ----- 0.478 RESID 51 (V): -1.777 -0.085 -1.236 0.532 0.567 0.114 RESID 52 (F): -0.258 -0.160 -1.128 -0.346 1.194 0.634 RESID 53 (L): -2.998 -0.086 0.161 -0.432 0.011 0.645 RESID 54 (L): 0.578 -0.036 0.471 0.507 0.385 0.556 RESID 55 (L): -1.771 0.212 -0.173 -0.834 -0.120 0.449 RESID 56 (I): -1.638 -0.259 -1.591 -0.654 -0.234 0.200 RESID 57 (S): -0.350 -0.070 -0.387 -0.328 0.199 -0.534 RESID 58 (K): 0.740 -0.073 -0.554 -1.074 -1.268 0.049 RESID 59 (I): -6.303 -0.208 1.125 1.715 -1.784 0.254 RESID 60 (V): -4.307 -0.323 ----- 1.981 0.841 -0.549 RESID 61 (P): ----- -0.131 ----- 0.075 0.301 ----- RESID 62 (P): ----- 0.132 0.383 -0.900 0.063 ----- RESID 63 (T): -1.361 0.134 0.215 -0.401 2.238 -0.061 RESID 64 (S): -3.224 -0.310 -0.291 0.482 0.783 0.043 RESID 65 (S): 1.970 -0.246 0.141 0.385 -0.524 0.206 RESID 66 (D): -0.162 -0.092 1.227 1.022 -1.005 0.337 RESID 67 (S): -0.969 0.226 ----- -1.465 0.791 -0.426 RESID 68 (P): ----- -0.154 0.246 0.912 -1.676 ----- RESID 69 (S): 3.206 0.248 -1.113 -0.786 -0.396 0.024 RESID 70 (V): -2.448 -0.087 0.306 0.583 0.651 -0.248 RESID 71 (G): -0.274 ----- -0.058 1.256 ----- 0.170 RESID 72 (E): -1.345 -0.035 -0.092 0.841 0.283 0.293 RESID 73 (Y): -0.172 -0.182 1.605 2.309 1.075 0.498 RESID 74 (L): 1.259 0.171 -0.488 0.505 0.807 0.948 RESID 75 (M): 0.346 -0.044 -1.095 -0.090 -0.095 0.418 RESID 76 (F): 0.264 -0.203 -0.466 0.484 0.629 0.414 RESID 77 (T): -1.929 -0.436 -0.635 1.108 -0.626 -0.266 RESID 78 (M): -1.391 -0.059 1.138 -0.827 0.270 -0.196 RESID 79 (V): 2.165 -0.224 -1.263 0.674 0.472 0.632 RESID 80 (L): -0.252 0.030 0.427 0.833 1.177 0.611 RESID 81 (V): 1.460 -0.230 -0.663 -0.009 0.461 0.125 RESID 82 (T): -0.209 -0.291 -0.560 1.443 -0.318 0.102 RESID 83 (F): -0.200 -0.156 0.484 0.125 0.056 0.876 RESID 84 (S): 2.210 -0.276 -0.927 1.547 -0.242 0.450 RESID 85 (I): 0.876 -0.262 -0.244 1.698 1.048 0.556 RESID 86 (V): -1.911 -0.068 -0.644 0.332 1.009 0.678 RESID 87 (T): 1.688 -0.150 -0.689 0.759 ----- 0.140 RESID 88 (S): -2.592 -0.287 -1.253 0.750 0.468 -0.095 RESID 89 (V): -3.735 -0.190 ----- 0.752 ----- 0.795 RESID 90 (C): -1.817 0.004 -1.866 -0.942 -0.771 -0.070 RESID 91 (V): -3.180 -0.129 -1.583 -2.637 0.141 -0.067 RESID 92 (L): 1.143 0.080 -0.254 -1.152 -0.624 0.246 RESID 93 (N): 4.431 -0.162 1.660 0.865 -0.246 -0.056 RESID 94 (V): -3.020 -0.442 0.785 0.928 -1.168 -0.460 RESID 95 (H): -3.664 -0.269 0.427 -0.081 -1.889 -0.264 RESID 96 (H): 3.271 0.222 ----- 0.020 0.181 -0.459 RESID 97 (R): ----- 0.004 0.321 -0.369 -0.076 ----- RESID 98 (S): -2.767 -0.031 ----- -0.408 0.872 -0.012 RESID 99 (P): ----- 0.031 0.377 -0.066 0.056 ----- RESID 100 (E): 2.291 0.106 -0.320 0.092 0.196 -0.027 RESID 101 (T): -2.583 0.040 -0.598 -1.440 0.630 -0.189 RESID 102 (H): -1.324 -0.028 -0.445 0.951 -1.308 0.468 RESID 103 (T): -4.418 0.038 -0.266 -0.332 0.377 -0.356 RESID 104 (G): 2.211 ----- 1.021 0.923 ----- -0.255 RESID 105 (G): -1.099 ----- 0.177 0.124 ----- -1.737 RESID 106 (G): 1.835 ----- 0.642 0.348 ----- 0.109 RESID 107 (G): 1.624 ----- 0.115 0.571 ----- 0.299 RESID 108 (G): 1.308 ----- -0.343 1.233 ----- 0.027 RESID 109 (I): 0.041 0.240 -0.008 -1.356 0.023 -0.097 RESID 110 (D): 1.127 -0.237 -1.192 -1.469 -0.072 -0.263 RESID 111 (R): -0.714 -0.264 -1.341 0.465 0.360 0.274 RESID 112 (L): -2.725 0.005 -0.352 -0.599 -0.160 -0.427 RESID 113 (F): -1.827 -0.173 -1.414 0.315 0.178 0.086 RESID 114 (L): -1.077 -0.191 -0.687 0.357 0.532 -0.068 RESID 115 (W): -3.530 -0.129 -0.817 -0.858 -0.893 -0.512 RESID 116 (I): 2.450 -0.329 -0.174 1.166 0.550 -0.013 RESID 117 (F): -1.770 -0.219 0.289 -0.212 -0.228 0.901 RESID 118 (V): -0.080 -0.159 0.121 0.750 0.229 0.598 RESID 119 (F): -2.487 -0.102 0.224 0.889 0.069 0.729 RESID 120 (V): 0.139 0.197 0.301 1.596 0.238 0.886 RESID 121 (C): -2.030 -0.193 1.202 1.489 -0.580 0.423 RESID 122 (V): -0.578 -0.002 -0.587 0.255 0.356 0.143 RESID 123 (F): -1.393 0.048 0.444 -0.215 0.291 0.029 RESID 124 (G): 0.809 ----- -1.617 -0.057 ----- 0.544 RESID 125 (T): -2.378 -0.317 -0.403 0.379 ----- -0.320 RESID 126 (I): -1.164 0.010 0.044 0.909 0.273 -0.448 RESID 127 (G): -2.755 ----- -1.666 0.520 ----- 0.433 RESID 128 (M): -1.695 -0.190 -0.187 0.055 -0.465 0.134 RESID 129 (F): -4.716 -0.089 0.356 -0.718 -0.054 -0.419 RESID 130 (L): -1.614 0.114 -0.004 0.973 0.640 0.260 RESID 131 (Q): -1.042 -0.013 ----- 2.213 -0.785 0.372 RESID 132 (P): ----- -0.012 0.737 2.618 -0.559 ----- RESID 133 (L): -1.033 -0.086 0.861 -0.379 -0.021 -0.508 RESID 134 (F): -1.711 -0.115 0.152 0.127 -0.115 0.258 RESID 135 (Q): -1.627 0.273 0.131 -1.320 0.775 -1.056 RESID 136 (E): 0.396 0.050 -0.495 -0.723 1.890 -0.570 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 124 Average Difference: 0.843 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 133 Average Difference: 0.090 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 123 Average Difference: 0.273 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 132 Average Difference: -0.417 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 116 Average Difference: -0.093 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 124 Average Difference: -0.151 +/- 0.466 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.342 0.314 RESID 3 (A): HA 4.206 4.206 4.634 -0.428 RESID 3 (A): C 178.133 178.133 176.669 1.464 RESID 3 (A): CA 53.685 53.685 52.816 0.869 RESID 3 (A): CB 19.083 19.083 19.149 -0.066 RESID 3 (A): H 8.402 8.402 7.894 0.508 RESID 4 (E): N 117.439 117.439 121.259 -3.820 RESID 4 (E): HA 4.129 4.129 4.250 -0.121 RESID 4 (E): C 176.534 176.534 175.781 0.753 RESID 4 (E): CA 57.424 57.424 55.858 1.567 RESID 4 (E): CB 29.884 29.884 29.800 0.084 RESID 4 (E): H 8.219 8.219 8.262 -0.043 RESID 5 (E): N 118.815 118.815 117.319 1.496 RESID 5 (E): HA 4.211 4.211 4.070 0.141 RESID 5 (E): C 176.604 176.604 176.933 -0.329 RESID 5 (E): CA 56.951 56.951 56.967 -0.016 RESID 5 (E): CB 29.962 29.962 28.291 1.671 RESID 5 (E): H 7.992 7.992 8.461 -0.469 RESID 6 (E): N 121.446 121.446 119.971 1.475 RESID 6 (E): HA 4.184 4.184 4.156 0.028 RESID 6 (E): CA 57.421 57.421 59.772 -2.351 RESID 6 (E): CB 28.983 28.983 28.876 0.107 RESID 6 (E): H 8.148 8.148 8.566 -0.418 RESID 7 (P): HA 4.263 4.263 4.408 -0.145 RESID 7 (P): C 178.717 178.717 178.668 0.049 RESID 7 (P): CA 65.529 65.529 64.971 0.558 RESID 7 (P): CB 31.323 31.323 31.329 -0.006 RESID 8 (L): N 119.642 119.642 119.063 0.579 RESID 8 (L): HA 3.952 3.952 4.106 -0.154 RESID 8 (L): C 177.905 177.905 178.321 -0.416 RESID 8 (L): CA 57.931 57.931 58.143 -0.212 RESID 8 (L): CB 41.773 41.773 41.032 0.741 RESID 8 (L): H 8.222 8.222 8.201 0.021 RESID 9 (F): N 118.625 118.625 117.064 1.561 RESID 9 (F): HA 4.172 4.172 4.179 -0.007 RESID 9 (F): C 177.620 177.620 177.717 -0.097 RESID 9 (F): CA 61.072 61.072 61.301 -0.229 RESID 9 (F): CB 38.838 38.838 39.196 -0.358 RESID 9 (F): H 8.071 8.071 7.872 0.199 RESID 10 (Y): N 117.829 117.829 120.003 -2.174 RESID 10 (Y): HA 4.190 4.190 4.262 -0.072 RESID 10 (Y): C 177.743 177.743 177.807 -0.064 RESID 10 (Y): CA 61.209 61.209 62.138 -0.929 RESID 10 (Y): CB 38.715 38.715 38.898 -0.183 RESID 10 (Y): H 8.204 8.204 7.463 0.741 RESID 11 (T): N 115.545 115.545 114.464 1.081 RESID 11 (T): HA 3.875 3.875 3.926 -0.051 RESID 11 (T): C 175.937 175.937 176.585 -0.648 RESID 11 (T): CA 67.187 67.187 65.760 1.427 RESID 11 (T): CB 68.579 68.579 68.422 0.157 RESID 11 (T): H 7.934 7.934 8.386 -0.452 RESID 12 (I): N 120.096 120.096 119.636 0.460 RESID 12 (I): HA 3.682 3.682 3.772 -0.090 RESID 12 (I): C 175.863 175.863 177.622 -1.759 RESID 12 (I): CA 64.821 64.821 64.428 0.393 RESID 12 (I): CB 37.956 37.956 36.546 1.410 RESID 12 (I): H 8.172 8.172 7.570 0.602 RESID 13 (N): N 114.444 114.444 117.644 -3.200 RESID 13 (N): HA 4.393 4.393 4.488 -0.095 RESID 13 (N): C 174.880 174.880 176.496 -1.616 RESID 13 (N): CA 55.257 55.257 55.305 -0.048 RESID 13 (N): CB 39.546 39.546 38.533 1.013 RESID 13 (N): H 7.731 7.731 7.515 0.216 RESID 14 (L): N 115.306 115.306 119.291 -3.985 RESID 14 (L): HA 4.346 4.346 4.168 0.178 RESID 14 (L): C 177.427 177.427 177.802 -0.375 RESID 14 (L): CA 56.370 56.370 56.416 -0.046 RESID 14 (L): CB 41.766 41.766 42.490 -0.724 RESID 14 (L): H 7.381 7.381 7.358 0.023 RESID 15 (I): N 117.935 117.935 119.951 -2.016 RESID 15 (I): HA 3.598 3.598 3.769 -0.171 RESID 15 (I): CA 65.452 65.452 62.076 3.376 RESID 15 (I): CB 37.681 37.681 36.895 0.786 RESID 15 (I): H 8.135 8.135 7.237 0.898 RESID 17 (P): HA 4.046 4.046 4.375 -0.329 RESID 17 (P): C 177.518 177.518 178.698 -1.180 RESID 17 (P): CA 66.645 66.645 65.688 0.957 RESID 17 (P): CB 30.966 30.966 30.977 -0.011 RESID 18 (C): N 113.411 113.411 118.658 -5.247 RESID 18 (C): HA 3.951 3.951 4.111 -0.160 RESID 18 (C): C 177.617 177.617 176.896 0.721 RESID 18 (C): CA 64.488 64.488 62.867 1.621 RESID 18 (C): CB 26.768 26.768 26.749 0.019 RESID 18 (C): H 7.338 7.338 7.494 -0.156 RESID 19 (V): N 121.720 121.720 119.566 2.154 RESID 19 (V): HA 3.521 3.521 3.667 -0.146 RESID 19 (V): C 178.069 178.069 178.164 -0.095 RESID 19 (V): CA 67.065 67.065 66.920 0.145 RESID 19 (V): CB 31.752 31.752 31.412 0.341 RESID 19 (V): H 8.587 8.587 7.701 0.886 RESID 20 (L): N 121.731 121.731 120.492 1.239 RESID 20 (L): HA 4.021 4.021 3.865 0.156 RESID 20 (L): C 177.989 177.989 179.128 -1.139 RESID 20 (L): CA 58.649 58.649 58.169 0.480 RESID 20 (L): CB 41.934 41.934 41.806 0.128 RESID 20 (L): H 8.344 8.344 7.454 0.890 RESID 21 (I): N 117.403 117.403 118.718 -1.315 RESID 21 (I): HA 3.669 3.669 3.590 0.079 RESID 21 (I): C 176.947 176.947 177.995 -1.048 RESID 21 (I): CA 65.356 65.356 65.596 -0.240 RESID 21 (I): CB 37.918 37.918 37.873 0.045 RESID 21 (I): H 8.371 8.371 8.480 -0.109 RESID 22 (T): N 115.544 115.544 116.426 -0.882 RESID 22 (T): HA 3.681 3.681 3.995 -0.314 RESID 22 (T): C 176.073 176.073 176.718 -0.645 RESID 22 (T): CA 68.152 68.152 67.289 0.863 RESID 22 (T): CB 68.428 68.428 68.705 -0.277 RESID 22 (T): H 7.829 7.829 7.691 0.138 RESID 23 (S): N 116.192 116.192 117.966 -1.774 RESID 23 (S): HA 4.023 4.023 4.150 -0.127 RESID 23 (S): C 175.279 175.279 176.520 -1.241 RESID 23 (S): CA 63.884 63.884 61.734 2.150 RESID 23 (S): CB 62.971 62.971 63.016 -0.045 RESID 23 (S): H 8.069 8.069 8.029 0.040 RESID 24 (L): N 120.855 120.855 122.027 -1.172 RESID 24 (L): HA 3.981 3.981 4.000 -0.019 RESID 24 (L): C 177.542 177.542 178.281 -0.739 RESID 24 (L): CA 58.036 58.036 58.562 -0.526 RESID 24 (L): CB 41.941 41.941 41.696 0.245 RESID 24 (L): H 7.858 7.858 7.589 0.269 RESID 25 (A): N 119.507 119.507 121.248 -1.741 RESID 25 (A): HA 3.940 3.940 3.949 -0.009 RESID 25 (A): C 177.915 177.915 180.046 -2.131 RESID 25 (A): CA 55.612 55.612 54.879 0.733 RESID 25 (A): CB 18.251 18.251 17.979 0.272 RESID 25 (A): H 8.141 8.141 7.526 0.615 RESID 26 (I): N 115.689 115.689 119.301 -3.612 RESID 26 (I): HA 3.798 3.798 3.882 -0.084 RESID 26 (I): C 177.729 177.729 177.946 -0.217 RESID 26 (I): CA 65.340 65.340 65.473 -0.133 RESID 26 (I): CB 37.830 37.830 38.204 -0.374 RESID 26 (I): H 8.012 8.012 7.631 0.381 RESID 27 (L): N 118.567 118.567 120.337 -1.770 RESID 27 (L): HA 4.006 4.006 4.113 -0.107 RESID 27 (L): C 178.364 178.364 179.298 -0.934 RESID 27 (L): CA 58.737 58.737 58.330 0.407 RESID 27 (L): CB 41.837 41.837 41.680 0.157 RESID 27 (L): H 8.045 8.045 8.487 -0.442 RESID 28 (V): N 113.720 113.720 118.869 -5.149 RESID 28 (V): HA 3.575 3.575 3.713 -0.138 RESID 28 (V): C 177.809 177.809 178.226 -0.417 RESID 28 (V): CA 66.013 66.013 66.245 -0.232 RESID 28 (V): CB 32.050 32.050 31.256 0.794 RESID 28 (V): H 8.008 8.008 7.727 0.281 RESID 29 (F): N 115.458 115.458 119.003 -3.545 RESID 29 (F): HA 4.209 4.209 4.156 0.053 RESID 29 (F): C 176.366 176.366 177.691 -1.325 RESID 29 (F): CA 60.858 60.858 62.002 -1.144 RESID 29 (F): CB 39.597 39.597 38.549 1.048 RESID 29 (F): H 7.915 7.915 7.416 0.499 RESID 30 (Y): N 115.649 115.649 116.172 -0.523 RESID 30 (Y): HA 4.241 4.241 4.469 -0.228 RESID 30 (Y): C 175.388 175.388 176.130 -0.742 RESID 30 (Y): CA 59.386 59.386 61.517 -2.131 RESID 30 (Y): CB 39.640 39.640 39.444 0.196 RESID 30 (Y): H 8.002 8.002 7.687 0.315 RESID 31 (L): N 121.144 121.144 120.145 0.999 RESID 31 (L): HA 4.448 4.448 4.850 -0.402 RESID 31 (L): CA 54.149 54.149 52.420 1.729 RESID 31 (L): CB 42.336 42.336 43.365 -1.029 RESID 31 (L): H 7.514 7.514 7.897 -0.383 RESID 32 (P): C 176.530 176.530 176.369 0.161 RESID 33 (S): N 115.448 115.448 120.874 -5.426 RESID 33 (S): HA 4.317 4.317 4.511 -0.194 RESID 33 (S): C 174.174 174.174 174.090 0.084 RESID 33 (S): CA 59.954 59.954 58.108 1.846 RESID 33 (S): H 8.370 8.370 8.126 0.244 RESID 34 (D): N 119.694 119.694 124.489 -4.795 RESID 34 (D): HA 4.585 4.585 4.352 0.233 RESID 34 (D): C 175.971 175.971 175.223 0.748 RESID 34 (D): CA 54.442 54.442 55.458 -1.016 RESID 34 (D): CB 41.240 41.240 41.240 0.000 RESID 34 (D): H 8.209 8.209 8.627 -0.418 RESID 35 (C): N 114.872 114.872 117.743 -2.871 RESID 35 (C): HA 4.203 4.203 4.630 -0.427 RESID 35 (C): C 175.147 175.147 176.181 -1.034 RESID 35 (C): CA 61.121 61.121 58.127 2.994 RESID 35 (C): CB 27.886 27.886 29.013 -1.127 RESID 35 (C): H 7.750 7.750 8.446 -0.696 RESID 36 (G): N 110.059 110.059 108.780 1.279 RESID 36 (G): C 174.391 174.391 175.616 -1.225 RESID 36 (G): CA 46.287 46.287 45.986 0.301 RESID 36 (G): H 8.357 8.357 8.427 -0.070 RESID 37 (E): N 121.785 121.785 120.326 1.459 RESID 37 (E): HA 4.066 4.066 4.158 -0.092 RESID 37 (E): C 176.536 176.536 178.340 -1.804 RESID 37 (E): CA 58.526 58.526 58.963 -0.437 RESID 37 (E): CB 29.730 29.730 29.614 0.116 RESID 37 (E): H 8.359 8.359 8.429 -0.070 RESID 38 (K): N 123.927 123.927 119.645 4.282 RESID 38 (K): HA 4.123 4.123 3.947 0.176 RESID 38 (K): C 177.544 177.544 178.468 -0.924 RESID 38 (K): CA 58.569 58.569 59.007 -0.438 RESID 38 (K): CB 31.677 31.677 31.896 -0.219 RESID 38 (K): H 8.226 8.226 7.430 0.796 RESID 39 (M): N 117.932 117.932 118.503 -0.571 RESID 39 (M): HA 4.135 4.135 4.205 -0.070 RESID 39 (M): C 178.602 178.602 178.526 0.076 RESID 39 (M): CA 58.851 58.851 59.053 -0.202 RESID 39 (M): CB 32.220 32.220 32.396 -0.176 RESID 39 (M): H 8.262 8.262 7.901 0.361 RESID 40 (T): N 117.201 117.201 115.961 1.240 RESID 40 (T): HA 3.673 3.673 3.991 -0.318 RESID 40 (T): C 175.927 175.927 176.692 -0.765 RESID 40 (T): CA 67.352 67.352 66.801 0.551 RESID 40 (T): H 8.341 8.341 7.563 0.778 RESID 41 (L): N 120.040 120.040 123.116 -3.076 RESID 41 (L): HA 4.052 4.052 4.137 -0.085 RESID 41 (L): C 177.809 177.809 178.227 -0.418 RESID 41 (L): CA 58.387 58.387 57.957 0.430 RESID 41 (L): H 8.181 8.181 7.811 0.370 RESID 42 (C): N 117.556 117.556 118.022 -0.466 RESID 42 (C): HA 3.952 3.952 4.034 -0.082 RESID 42 (C): C 176.460 176.460 177.227 -0.767 RESID 42 (C): CA 64.496 64.496 63.418 1.078 RESID 42 (C): CB 26.833 26.833 26.450 0.384 RESID 42 (C): H 7.949 7.949 7.918 0.031 RESID 43 (I): N 117.336 117.336 119.783 -2.447 RESID 43 (I): HA 3.629 3.629 3.741 -0.112 RESID 43 (I): C 177.256 177.256 177.827 -0.571 RESID 43 (I): CA 65.075 65.075 64.930 0.145 RESID 43 (I): CB 37.944 37.944 37.865 0.079 RESID 43 (I): H 8.347 8.347 7.704 0.643 RESID 44 (S): N 116.243 116.243 117.323 -1.080 RESID 44 (S): HA 4.083 4.083 4.220 -0.137 RESID 44 (S): C 176.305 176.305 176.811 -0.506 RESID 44 (S): CA 63.348 63.348 62.376 0.972 RESID 44 (S): CB 62.954 62.954 63.359 -0.405 RESID 44 (S): H 8.064 8.064 7.848 0.216 RESID 45 (V): N 120.333 120.333 122.833 -2.500 RESID 45 (V): HA 3.516 3.516 3.818 -0.302 RESID 45 (V): C 177.247 177.247 177.134 0.113 RESID 45 (V): CA 66.938 66.938 65.634 1.304 RESID 45 (V): CB 31.760 31.760 31.845 -0.085 RESID 45 (V): H 8.036 8.036 8.171 -0.135 RESID 46 (L): N 119.430 119.430 120.447 -1.017 RESID 46 (L): HA 3.948 3.948 4.099 -0.151 RESID 46 (L): C 180.032 180.032 178.395 1.637 RESID 46 (L): CA 58.526 58.526 58.156 0.370 RESID 46 (L): CB 41.985 41.985 41.936 0.049 RESID 46 (L): H 7.959 7.959 7.451 0.508 RESID 47 (L): N 121.110 121.110 119.942 1.168 RESID 47 (L): HA 3.998 3.998 4.053 -0.055 RESID 47 (L): C 177.985 177.985 178.187 -0.202 RESID 47 (L): CA 58.439 58.439 57.291 1.149 RESID 47 (L): CB 42.046 42.046 41.291 0.755 RESID 47 (L): H 8.695 8.695 7.829 0.866 RESID 48 (A): N 121.251 121.251 122.457 -1.206 RESID 48 (A): HA 3.845 3.845 3.915 -0.070 RESID 48 (A): C 178.834 178.834 179.613 -0.779 RESID 48 (A): CA 55.709 55.709 55.268 0.441 RESID 48 (A): CB 18.133 18.133 18.033 0.100 RESID 48 (A): H 8.272 8.272 7.979 0.293 RESID 49 (L): N 116.290 116.290 118.202 -1.912 RESID 49 (L): HA 3.997 3.997 4.247 -0.250 RESID 49 (L): C 178.068 178.068 179.504 -1.436 RESID 49 (L): CA 58.308 58.308 57.903 0.405 RESID 49 (L): CB 41.946 41.946 41.158 0.788 RESID 49 (L): H 8.526 8.526 7.802 0.724 RESID 50 (T): N 115.495 115.495 115.731 -0.236 RESID 50 (T): HA 3.692 3.692 4.042 -0.350 RESID 50 (T): C 176.061 176.061 176.801 -0.740 RESID 50 (T): CA 68.786 68.786 67.218 1.568 RESID 50 (T): H 7.996 7.996 7.520 0.476 RESID 51 (V): N 119.977 119.977 121.896 -1.919 RESID 51 (V): HA 3.496 3.496 3.581 -0.085 RESID 51 (V): C 177.063 177.063 177.903 -0.840 RESID 51 (V): CA 67.363 67.363 66.926 0.437 RESID 51 (V): CB 31.618 31.618 31.206 0.412 RESID 51 (V): H 8.145 8.145 8.062 0.083 RESID 52 (F): N 118.836 118.836 118.742 0.094 RESID 52 (F): HA 4.102 4.102 4.238 -0.136 RESID 52 (F): C 176.721 176.721 177.923 -1.202 RESID 52 (F): CA 61.639 61.639 62.028 -0.389 RESID 52 (F): CB 39.329 39.329 38.168 1.161 RESID 52 (F): H 8.354 8.354 7.657 0.697 RESID 53 (L): N 117.271 117.271 120.518 -3.247 RESID 53 (L): HA 3.872 3.872 3.959 -0.087 RESID 53 (L): C 179.184 179.184 178.708 0.476 RESID 53 (L): CA 57.857 57.857 59.012 -1.155 RESID 53 (L): CB 41.995 41.995 41.931 0.064 RESID 53 (L): H 8.438 8.438 7.724 0.714 RESID 54 (L): N 119.310 119.310 118.357 0.953 RESID 54 (L): HA 4.007 4.007 3.892 0.115 RESID 54 (L): C 179.224 179.224 179.045 0.179 RESID 54 (L): CA 58.088 58.088 58.217 -0.129 RESID 54 (L): CB 42.029 42.029 41.739 0.291 RESID 54 (L): H 8.147 8.147 7.608 0.539 RESID 55 (L): N 118.400 118.400 120.295 -1.895 RESID 55 (L): HA 4.100 4.100 3.938 0.162 RESID 55 (L): C 178.974 178.974 178.974 0.000 RESID 55 (L): CA 57.861 57.861 58.337 -0.476 RESID 55 (L): CB 41.972 41.972 42.231 -0.259 RESID 55 (L): H 8.096 8.096 7.398 0.698 RESID 56 (I): N 115.919 115.919 117.509 -1.590 RESID 56 (I): HA 3.856 3.856 3.876 -0.020 RESID 56 (I): C 176.763 176.763 177.936 -1.173 RESID 56 (I): CA 63.511 63.511 63.975 -0.464 RESID 56 (I): CB 37.689 37.689 37.750 -0.061 RESID 56 (I): H 8.028 8.028 7.804 0.224 RESID 57 (S): N 114.862 114.862 116.293 -1.431 RESID 57 (S): HA 4.178 4.178 4.206 -0.028 RESID 57 (S): C 175.258 175.258 175.773 -0.515 RESID 57 (S): CA 60.946 60.946 61.417 -0.471 RESID 57 (S): CB 63.558 63.558 63.380 0.178 RESID 57 (S): H 7.689 7.689 8.356 -0.667 RESID 58 (K): N 118.080 118.080 116.675 1.405 RESID 58 (K): HA 4.287 4.287 4.377 -0.090 RESID 58 (K): C 176.668 176.668 177.465 -0.797 RESID 58 (K): CA 56.107 56.107 57.307 -1.200 RESID 58 (K): CB 32.064 32.064 33.106 -1.042 RESID 58 (K): H 7.595 7.595 7.607 -0.012 RESID 59 (I): N 116.926 116.926 123.325 -6.399 RESID 59 (I): HA 4.034 4.034 4.273 -0.239 RESID 59 (I): C 175.226 175.226 174.785 0.441 RESID 59 (I): CA 62.384 62.384 59.491 2.893 RESID 59 (I): CB 38.073 38.073 35.790 2.283 RESID 59 (I): H 7.706 7.706 7.493 0.213 RESID 60 (V): N 119.235 119.235 125.439 -6.204 RESID 60 (V): HA 4.326 4.326 4.409 -0.083 RESID 60 (V): CA 59.747 59.747 59.360 0.387 RESID 60 (V): CB 32.266 32.266 31.082 1.184 RESID 60 (V): H 7.586 7.586 7.543 0.043 RESID 61 (P): HA 4.644 4.644 4.780 -0.136 RESID 61 (P): CA 61.521 61.521 61.489 0.032 RESID 61 (P): CB 31.136 31.136 31.451 -0.315 RESID 62 (P): HA 4.491 4.491 4.462 0.029 RESID 62 (P): C 176.912 176.912 178.241 -1.329 RESID 62 (P): CA 63.243 63.243 64.677 -1.434 RESID 62 (P): CB 31.878 31.878 31.843 0.035 RESID 63 (T): N 111.607 111.607 111.223 0.384 RESID 63 (T): HA 4.447 4.447 4.151 0.296 RESID 63 (T): C 174.725 174.725 175.883 -1.158 RESID 63 (T): CA 61.245 61.245 64.719 -3.474 RESID 63 (T): CB 69.807 69.807 68.287 1.520 RESID 63 (T): H 7.915 7.915 8.084 -0.169 RESID 64 (S): N 116.516 116.516 115.269 1.247 RESID 64 (S): HA 4.411 4.411 4.489 -0.078 RESID 64 (S): C 174.580 174.580 174.826 -0.246 RESID 64 (S): CA 58.608 58.608 58.891 -0.283 RESID 64 (S): CB 63.742 63.742 63.447 0.295 RESID 64 (S): H 8.127 8.127 7.621 0.506 RESID 65 (S): N 116.921 116.921 117.431 -0.510 RESID 65 (S): HA 4.453 4.453 4.186 0.267 RESID 65 (S): C 174.100 174.100 174.503 -0.403 RESID 65 (S): CA 58.584 58.584 60.656 -2.072 RESID 65 (S): CB 63.668 63.668 63.671 -0.003 RESID 65 (S): H 8.169 8.169 7.689 0.480 RESID 66 (D): N 120.478 120.478 120.298 0.180 RESID 66 (D): HA 4.624 4.624 4.716 -0.092 RESID 66 (D): C 175.730 175.730 175.451 0.279 RESID 66 (D): CA 54.245 54.245 53.736 0.509 RESID 66 (D): CB 41.195 41.195 41.968 -0.773 RESID 66 (D): H 8.154 8.154 7.968 0.186 RESID 67 (S): N 115.159 115.159 118.352 -3.193 RESID 67 (S): HA 4.528 4.528 4.290 0.238 RESID 67 (S): CA 56.493 56.493 57.642 -1.149 RESID 67 (S): CB 63.604 63.604 63.161 0.443 RESID 67 (S): H 7.930 7.930 8.631 -0.701 RESID 68 (P): HA 4.395 4.395 4.593 -0.198 RESID 68 (P): C 176.652 176.652 176.183 0.469 RESID 68 (P): CA 63.593 63.593 62.733 0.860 RESID 68 (P): CB 31.352 31.352 32.268 -0.916 RESID 69 (S): N 115.859 115.859 115.184 0.675 RESID 69 (S): HA 4.436 4.436 4.348 0.088 RESID 69 (S): C 174.611 174.611 176.204 -1.593 RESID 69 (S): CA 58.264 58.264 59.252 -0.988 RESID 69 (S): CB 63.919 63.919 64.146 -0.227 RESID 69 (S): H 8.256 8.256 8.655 -0.399 RESID 70 (V): N 117.241 117.241 119.138 -1.897 RESID 70 (V): HA 3.802 3.802 3.998 -0.196 RESID 70 (V): C 177.772 177.772 177.471 0.301 RESID 70 (V): CA 66.644 66.644 65.733 0.911 RESID 70 (V): CB 31.896 31.896 31.183 0.713 RESID 70 (V): H 8.211 8.211 8.368 -0.157 RESID 71 (G): N 106.999 106.999 107.400 -0.401 RESID 71 (G): C 175.551 175.551 175.888 -0.337 RESID 71 (G): CA 47.245 47.245 46.520 0.725 RESID 71 (G): H 8.566 8.566 8.371 0.195 RESID 72 (E): N 121.376 121.376 123.293 -1.917 RESID 72 (E): HA 3.889 3.889 3.965 -0.076 RESID 72 (E): C 178.495 178.495 178.621 -0.126 RESID 72 (E): CA 60.118 60.118 59.608 0.510 RESID 72 (E): CB 29.590 29.590 29.379 0.211 RESID 72 (E): H 7.919 7.919 7.444 0.475 RESID 73 (Y): N 117.643 117.643 116.971 0.672 RESID 73 (Y): HA 4.062 4.062 4.287 -0.225 RESID 73 (Y): C 179.921 179.921 178.339 1.582 RESID 73 (Y): CA 62.130 62.130 60.372 1.758 RESID 73 (Y): CB 38.917 38.917 37.883 1.034 RESID 73 (Y): H 8.095 8.095 7.493 0.602 RESID 74 (L): N 121.712 121.712 121.125 0.587 RESID 74 (L): HA 4.063 4.063 4.071 -0.008 RESID 74 (L): C 178.385 178.385 178.538 -0.153 RESID 74 (L): CA 58.474 58.474 57.396 1.078 RESID 74 (L): CB 41.938 41.938 41.557 0.381 RESID 74 (L): H 8.615 8.615 7.752 0.863 RESID 75 (M): N 119.087 119.087 119.285 -0.198 RESID 75 (M): HA 4.056 4.056 4.054 0.002 RESID 75 (M): C 177.851 177.851 178.441 -0.590 RESID 75 (M): CA 59.166 59.166 59.627 -0.461 RESID 75 (M): CB 32.093 32.093 32.416 -0.323 RESID 75 (M): H 8.362 8.362 8.023 0.339 RESID 76 (F): N 117.788 117.788 118.051 -0.263 RESID 76 (F): HA 4.105 4.105 4.334 -0.229 RESID 76 (F): C 177.305 177.305 177.223 0.082 RESID 76 (F): CA 61.376 61.376 61.032 0.344 RESID 76 (F): CB 38.961 38.961 39.215 -0.254 RESID 76 (F): H 8.471 8.471 7.929 0.542 RESID 77 (T): N 115.298 115.298 117.405 -2.107 RESID 77 (T): HA 3.673 3.673 4.005 -0.332 RESID 77 (T): C 176.057 176.057 176.370 -0.313 RESID 77 (T): CA 68.423 68.423 67.285 1.138 RESID 77 (T): CB 68.204 68.204 69.097 -0.893 RESID 77 (T): H 8.179 8.179 8.199 -0.020 RESID 78 (M): N 119.204 119.204 120.612 -1.408 RESID 78 (M): HA 4.092 4.092 4.125 -0.033 RESID 78 (M): C 179.421 179.421 178.399 1.022 RESID 78 (M): CA 58.810 58.810 59.523 -0.713 RESID 78 (M): CB 32.176 32.176 32.178 -0.002 RESID 78 (M): H 8.310 8.310 8.642 -0.332 RESID 79 (V): N 122.115 122.115 119.758 2.357 RESID 79 (V): HA 3.492 3.492 3.669 -0.177 RESID 79 (V): C 176.866 176.866 178.276 -1.410 RESID 79 (V): CA 67.374 67.374 66.896 0.478 RESID 79 (V): CB 31.615 31.615 30.990 0.625 RESID 79 (V): H 8.239 8.239 7.542 0.697 RESID 80 (L): N 120.240 120.240 119.242 0.998 RESID 80 (L): HA 3.939 3.939 3.966 -0.027 RESID 80 (L): C 180.078 180.078 179.144 0.934 RESID 80 (L): CA 58.597 58.597 58.060 0.537 RESID 80 (L): CB 41.941 41.941 41.631 0.310 RESID 80 (L): H 8.058 8.058 7.224 0.834 RESID 81 (V): N 120.008 120.008 119.515 0.493 RESID 81 (V): HA 3.458 3.458 3.684 -0.226 RESID 81 (V): C 177.670 177.670 178.299 -0.629 RESID 81 (V): CA 67.337 67.337 67.287 0.050 RESID 81 (V): CB 31.615 31.615 31.190 0.425 RESID 81 (V): H 8.800 8.800 8.585 0.215 RESID 82 (T): N 116.872 116.872 116.146 0.726 RESID 82 (T): HA 3.676 3.676 4.007 -0.331 RESID 82 (T): C 176.268 176.268 176.518 -0.250 RESID 82 (T): CA 68.590 68.590 66.918 1.672 RESID 82 (T): CB 68.468 68.468 68.492 -0.023 RESID 82 (T): H 8.109 8.109 8.581 -0.472 RESID 83 (F): N 119.777 119.777 121.681 -1.904 RESID 83 (F): HA 4.081 4.081 4.315 -0.234 RESID 83 (F): C 178.015 178.015 176.907 1.108 RESID 83 (F): CA 61.612 61.612 61.921 -0.309 RESID 83 (F): CB 38.686 38.686 39.339 -0.653 RESID 83 (F): H 8.754 8.754 7.716 1.038 RESID 84 (S): N 117.769 117.769 116.402 1.367 RESID 84 (S): HA 4.091 4.091 4.280 -0.189 RESID 84 (S): C 175.899 175.899 176.777 -0.878 RESID 84 (S): CA 63.269 63.269 61.875 1.394 RESID 84 (S): CB 62.962 62.962 63.392 -0.430 RESID 84 (S): H 8.335 8.335 8.173 0.162 RESID 85 (I): N 122.986 122.986 121.488 1.498 RESID 85 (I): HA 3.649 3.649 3.911 -0.262 RESID 85 (I): C 177.778 177.778 177.627 0.151 RESID 85 (I): CA 65.504 65.504 62.565 2.939 RESID 85 (I): CB 38.115 38.115 37.141 0.974 RESID 85 (I): H 8.187 8.187 7.581 0.606 RESID 86 (V): N 117.289 117.289 120.247 -2.958 RESID 86 (V): HA 3.509 3.509 3.397 0.112 RESID 86 (V): C 177.816 177.816 178.081 -0.265 RESID 86 (V): CA 67.047 67.047 67.302 -0.255 RESID 86 (V): CB 31.597 31.597 31.420 0.177 RESID 86 (V): H 8.367 8.367 7.578 0.789 RESID 87 (T): N 116.788 116.788 112.429 4.359 RESID 87 (T): HA 3.758 3.758 3.794 -0.036 RESID 87 (T): C 176.095 176.095 176.748 -0.653 RESID 87 (T): CA 67.248 67.248 66.320 0.927 RESID 87 (T): H 8.007 8.007 7.652 0.355 RESID 88 (S): N 116.157 116.157 118.241 -2.084 RESID 88 (S): HA 4.018 4.018 4.151 -0.133 RESID 88 (S): C 174.932 174.932 176.694 -1.762 RESID 88 (S): CA 62.717 62.717 62.272 0.445 RESID 88 (S): CB 62.954 62.954 62.786 0.168 RESID 88 (S): H 7.662 7.662 7.534 0.128 RESID 89 (V): N 117.956 117.956 121.604 -3.648 RESID 89 (V): HA 3.516 3.516 3.771 -0.255 RESID 89 (V): CA 67.266 67.266 65.832 1.434 RESID 89 (V): H 8.274 8.274 7.776 0.498 RESID 90 (C): N 116.319 116.319 118.644 -2.325 RESID 90 (C): HA 4.229 4.229 4.056 0.173 RESID 90 (C): C 175.174 175.174 175.951 -0.777 RESID 90 (C): CA 62.618 62.618 63.706 -1.088 RESID 90 (C): CB 26.791 26.791 27.858 -1.067 RESID 90 (C): H 7.654 7.654 7.447 0.207 RESID 91 (V): N 115.534 115.534 118.568 -3.034 RESID 91 (V): HA 3.626 3.626 3.803 -0.177 RESID 91 (V): C 176.038 176.038 176.894 -0.856 RESID 91 (V): CA 63.608 63.608 64.728 -1.119 RESID 91 (V): CB 31.922 31.922 32.248 -0.326 RESID 91 (V): H 7.760 7.760 8.047 -0.287 RESID 92 (L): N 119.713 119.713 119.935 -0.222 RESID 92 (L): HA 4.240 4.240 4.108 0.132 RESID 92 (L): C 176.769 176.769 177.240 -0.471 RESID 92 (L): CA 55.590 55.590 56.771 -1.181 RESID 92 (L): CB 41.932 41.932 42.767 -0.835 RESID 92 (L): H 7.732 7.732 7.446 0.286 RESID 93 (N): N 117.817 117.817 115.721 2.096 RESID 93 (N): HA 4.676 4.676 4.773 -0.097 RESID 93 (N): C 174.955 174.955 173.112 1.843 RESID 93 (N): CA 53.255 53.255 52.832 0.423 RESID 93 (N): CB 39.508 39.508 39.898 -0.390 RESID 93 (N): H 7.916 7.916 7.961 -0.045 RESID 94 (V): N 118.650 118.650 119.750 -1.100 RESID 94 (V): HA 4.024 4.024 4.184 -0.160 RESID 94 (V): C 175.740 175.740 173.944 1.796 RESID 94 (V): CA 62.532 62.532 61.520 1.012 RESID 94 (V): CB 32.632 32.632 34.198 -1.566 RESID 94 (V): H 7.730 7.730 7.987 -0.257 RESID 95 (H): N 121.293 121.293 124.864 -3.571 RESID 95 (H): HA 4.619 4.619 4.701 -0.082 RESID 95 (H): C 174.146 174.146 173.835 0.311 RESID 95 (H): CA 55.582 55.582 55.233 0.349 RESID 95 (H): CB 29.755 29.755 29.696 0.059 RESID 95 (H): H 8.341 8.341 8.751 -0.410 RESID 96 (H): N 122.728 122.728 116.873 5.855 RESID 96 (H): HA 4.635 4.635 4.252 0.383 RESID 96 (H): CA 55.582 55.582 56.451 -0.869 RESID 96 (H): CB 29.773 29.773 29.730 0.043 RESID 96 (H): H 8.333 8.333 7.953 0.380 RESID 97 (R): HA 4.295 4.295 4.431 -0.136 RESID 97 (R): C 175.776 175.776 176.325 -0.549 RESID 97 (R): CA 56.230 56.230 56.295 -0.066 RESID 97 (R): CB 31.030 31.030 30.921 0.109 RESID 98 (S): N 118.439 118.439 116.512 1.927 RESID 98 (S): HA 4.736 4.736 4.614 0.122 RESID 98 (S): CA 56.614 56.614 57.102 -0.488 RESID 98 (S): CB 63.622 63.622 62.944 0.679 RESID 98 (S): H 8.250 8.250 8.445 -0.195 RESID 99 (P): HA 4.394 4.394 4.326 0.068 RESID 99 (P): C 176.879 176.879 176.858 0.021 RESID 99 (P): CA 63.697 63.697 64.125 -0.428 RESID 99 (P): CB 32.046 32.046 32.079 -0.033 RESID 100 (E): N 120.297 120.297 119.706 0.591 RESID 100 (E): HA 4.299 4.299 4.393 -0.094 RESID 100 (E): C 176.576 176.576 175.997 0.579 RESID 100 (E): CA 56.467 56.467 55.615 0.852 RESID 100 (E): CB 29.944 29.944 30.974 -1.030 RESID 100 (E): H 8.391 8.391 7.914 0.477 RESID 101 (T): N 114.144 114.144 118.691 -4.547 RESID 101 (T): HA 4.280 4.280 4.399 -0.118 RESID 101 (T): C 174.515 174.515 174.754 -0.239 RESID 101 (T): CA 61.975 61.975 61.668 0.307 RESID 101 (T): CB 69.817 69.817 67.691 2.126 RESID 101 (T): H 7.946 7.946 8.479 -0.533 RESID 102 (H): N 120.429 120.429 125.088 -4.659 RESID 102 (H): HA 4.750 4.750 4.519 0.231 RESID 102 (H): C 174.764 174.764 176.070 -1.306 RESID 102 (H): CA 55.685 55.685 55.463 0.222 RESID 102 (H): CB 29.245 29.245 30.577 -1.332 RESID 102 (H): H 8.459 8.459 7.883 0.576 RESID 103 (T): N 114.319 114.319 116.573 -2.254 RESID 103 (T): HA 4.345 4.345 4.266 0.079 RESID 103 (T): C 175.087 175.087 175.104 -0.017 RESID 103 (T): CA 61.976 61.976 62.813 -0.837 RESID 103 (T): CB 69.831 69.831 67.950 1.881 RESID 103 (T): H 8.068 8.068 8.502 -0.434 RESID 104 (G): N 111.143 111.143 114.163 -3.020 RESID 104 (G): C 174.757 174.757 175.020 -0.263 RESID 104 (G): CA 45.602 45.602 45.394 0.208 RESID 104 (G): H 8.389 8.389 8.541 -0.152 RESID 105 (G): N 108.642 108.642 109.025 -0.383 RESID 105 (G): C 174.892 174.892 175.135 -0.243 RESID 105 (G): CA 45.602 45.602 44.388 1.214 RESID 105 (G): H 8.272 8.272 8.578 -0.306 RESID 106 (G): N 108.820 108.820 108.314 0.506 RESID 106 (G): C 174.886 174.886 173.636 1.250 RESID 106 (G): CA 45.602 45.602 45.220 0.382 RESID 106 (G): H 8.359 8.359 8.047 0.312 RESID 107 (G): N 108.550 108.550 108.282 0.268 RESID 107 (G): C 174.886 174.886 174.594 0.292 RESID 107 (G): CA 45.602 45.602 45.117 0.485 RESID 107 (G): H 8.338 8.338 8.060 0.278 RESID 108 (G): N 108.519 108.519 107.505 1.014 RESID 108 (G): C 175.411 175.411 175.555 -0.144 RESID 108 (G): CA 45.807 45.807 44.644 1.163 RESID 108 (G): H 8.336 8.336 8.682 -0.346 RESID 109 (I): N 120.914 120.914 122.230 -1.316 RESID 109 (I): HA 3.976 3.976 3.811 0.165 RESID 109 (I): C 176.019 176.019 176.438 -0.419 RESID 109 (I): CA 62.927 62.927 64.004 -1.077 RESID 109 (I): CB 38.073 38.073 37.158 0.915 RESID 109 (I): H 8.233 8.233 8.201 0.032 RESID 110 (D): N 121.149 121.149 118.460 2.689 RESID 110 (D): HA 4.252 4.252 4.333 -0.081 RESID 110 (D): C 177.648 177.648 178.359 -0.711 RESID 110 (D): CA 56.801 56.801 57.232 -0.431 RESID 110 (D): CB 40.181 40.181 39.154 1.027 RESID 110 (D): H 8.369 8.369 8.497 -0.128 RESID 111 (R): N 119.198 119.198 119.426 -0.228 RESID 111 (R): HA 3.989 3.989 4.031 -0.042 RESID 111 (R): C 177.502 177.502 178.809 -1.307 RESID 111 (R): CA 58.720 58.720 58.387 0.333 RESID 111 (R): CB 30.103 30.103 29.859 0.244 RESID 111 (R): H 7.835 7.835 8.045 -0.210 RESID 112 (L): N 118.935 118.935 120.531 -1.596 RESID 112 (L): HA 4.003 4.003 4.015 -0.012 RESID 112 (L): C 178.356 178.356 178.284 0.072 RESID 112 (L): CA 58.235 58.235 58.857 -0.622 RESID 112 (L): CB 41.743 41.743 41.988 -0.245 RESID 112 (L): H 7.783 7.783 8.216 -0.433 RESID 113 (F): N 116.117 116.117 119.485 -3.368 RESID 113 (F): HA 4.084 4.084 4.168 -0.084 RESID 113 (F): C 177.092 177.092 177.326 -0.234 RESID 113 (F): CA 62.392 62.392 60.867 1.524 RESID 113 (F): CB 38.891 38.891 38.682 0.209 RESID 113 (F): H 8.072 8.072 7.721 0.351 RESID 114 (L): N 118.710 118.710 118.858 -0.148 RESID 114 (L): HA 4.001 4.001 3.571 0.430 RESID 114 (L): C 178.210 178.210 178.334 -0.124 RESID 114 (L): CA 58.509 58.509 59.038 -0.528 RESID 114 (L): CB 41.784 41.784 41.516 0.268 RESID 114 (L): H 7.881 7.881 7.482 0.399 RESID 115 (W): N 117.801 117.801 120.623 -2.822 RESID 115 (W): HA 4.282 4.282 4.456 -0.174 RESID 115 (W): C 178.536 178.536 178.671 -0.135 RESID 115 (W): CA 60.744 60.744 60.374 0.370 RESID 115 (W): CB 29.125 29.125 30.183 -1.058 RESID 115 (W): H 7.925 7.925 7.652 0.273 RESID 116 (I): N 118.212 118.212 119.781 -1.569 RESID 116 (I): HA 3.694 3.694 3.847 -0.153 RESID 116 (I): C 177.423 177.423 177.876 -0.453 RESID 116 (I): CA 65.987 65.987 65.397 0.590 RESID 116 (I): CB 38.151 38.151 37.871 0.280 RESID 116 (I): H 8.355 8.355 8.915 -0.560 RESID 117 (F): N 119.509 119.509 119.583 -0.074 RESID 117 (F): HA 4.094 4.094 4.188 -0.094 RESID 117 (F): C 177.389 177.389 177.168 0.221 RESID 117 (F): CA 61.945 61.945 61.122 0.823 RESID 117 (F): CB 38.939 38.939 39.161 -0.222 RESID 117 (F): H 8.419 8.419 7.532 0.887 RESID 118 (V): N 118.927 118.927 118.724 0.203 RESID 118 (V): HA 3.510 3.510 3.514 -0.004 RESID 118 (V): C 177.452 177.452 178.251 -0.799 RESID 118 (V): CA 67.440 67.440 66.261 1.179 RESID 118 (V): CB 31.462 31.462 30.907 0.555 RESID 118 (V): H 8.509 8.509 7.570 0.939 RESID 119 (F): N 118.638 118.638 121.431 -2.793 RESID 119 (F): HA 4.040 4.040 4.104 -0.064 RESID 119 (F): C 177.403 177.403 177.329 0.074 RESID 119 (F): CA 62.603 62.603 61.448 1.155 RESID 119 (F): CB 39.145 39.145 38.901 0.244 RESID 119 (F): H 8.477 8.477 8.444 0.033 RESID 120 (V): N 118.660 118.660 119.275 -0.615 RESID 120 (V): HA 3.467 3.467 3.385 0.082 RESID 120 (V): C 177.851 177.851 177.707 0.144 RESID 120 (V): CA 67.436 67.436 65.232 2.204 RESID 120 (V): CB 31.659 31.659 31.000 0.659 RESID 120 (V): H 8.705 8.705 7.470 1.235 RESID 121 (C): N 117.055 117.055 118.851 -1.796 RESID 121 (C): HA 3.902 3.902 3.981 -0.079 RESID 121 (C): C 177.629 177.629 176.639 0.990 RESID 121 (C): CA 64.339 64.339 64.214 0.125 RESID 121 (C): CB 26.789 26.789 27.624 -0.835 RESID 121 (C): H 7.981 7.981 8.405 -0.424 RESID 122 (V): N 120.422 120.422 120.127 0.295 RESID 122 (V): HA 3.479 3.479 3.519 -0.040 RESID 122 (V): C 176.923 176.923 178.001 -1.078 RESID 122 (V): CA 67.261 67.261 66.683 0.578 RESID 122 (V): CB 32.126 32.126 31.288 0.838 RESID 122 (V): H 8.487 8.487 8.058 0.429 RESID 123 (F): N 117.927 117.927 120.371 -2.444 RESID 123 (F): HA 4.034 4.034 4.071 -0.037 RESID 123 (F): C 178.151 178.151 177.393 0.758 RESID 123 (F): CA 62.094 62.094 61.944 0.151 RESID 123 (F): CB 38.637 38.637 38.648 -0.011 RESID 123 (F): H 8.630 8.630 7.995 0.635 RESID 124 (G): N 106.539 106.539 106.304 0.235 RESID 124 (G): C 174.290 174.290 176.130 -1.840 RESID 124 (G): CA 47.551 47.551 47.424 0.127 RESID 124 (G): H 8.689 8.689 7.969 0.720 RESID 125 (T): N 117.059 117.059 119.232 -2.173 RESID 125 (T): HA 3.649 3.649 3.883 -0.234 RESID 125 (T): C 176.231 176.231 176.750 -0.519 RESID 125 (T): CA 67.989 67.989 67.525 0.465 RESID 125 (T): H 7.553 7.553 8.263 -0.710 RESID 126 (I): N 119.538 119.538 120.766 -1.228 RESID 126 (I): HA 3.648 3.648 3.741 -0.093 RESID 126 (I): C 177.976 177.976 178.357 -0.381 RESID 126 (I): CA 65.715 65.715 63.869 1.846 RESID 126 (I): CB 37.830 37.830 36.569 1.261 RESID 126 (I): H 8.003 8.003 7.987 0.016 RESID 127 (G): N 105.404 105.404 108.540 -3.136 RESID 127 (G): C 174.597 174.597 175.918 -1.321 RESID 127 (G): CA 47.569 47.569 46.917 0.652 RESID 127 (G): H 8.438 8.438 8.068 0.370 RESID 128 (M): N 117.893 117.893 118.209 -0.316 RESID 128 (M): HA 4.153 4.153 4.422 -0.269 RESID 128 (M): C 177.815 177.815 177.775 0.040 RESID 128 (M): CA 58.198 58.198 57.530 0.668 RESID 128 (M): CB 32.113 32.113 33.022 -0.909 RESID 128 (M): H 7.821 7.821 7.452 0.369 RESID 129 (F): N 116.018 116.018 121.511 -5.493 RESID 129 (F): HA 4.134 4.134 4.224 -0.090 RESID 129 (F): C 175.863 175.863 175.491 0.372 RESID 129 (F): CA 59.815 59.815 60.639 -0.824 RESID 129 (F): CB 39.090 39.090 39.147 -0.057 RESID 129 (F): H 7.797 7.797 8.310 -0.513 RESID 130 (L): N 115.806 115.806 117.707 -1.901 RESID 130 (L): HA 4.338 4.338 4.181 0.157 RESID 130 (L): C 177.219 177.219 177.348 -0.129 RESID 130 (L): CA 55.467 55.467 55.027 0.440 RESID 130 (L): CB 42.424 42.424 42.251 0.173 RESID 130 (L): H 7.745 7.745 7.611 0.134 RESID 131 (Q): N 118.630 118.630 119.559 -0.929 RESID 131 (Q): HA 4.104 4.104 4.130 -0.026 RESID 131 (Q): CA 60.319 60.319 58.062 2.257 RESID 131 (Q): CB 26.821 26.821 27.216 -0.395 RESID 131 (Q): H 7.808 7.808 7.384 0.424 RESID 132 (P): HA 4.373 4.373 4.361 0.012 RESID 132 (P): C 177.739 177.739 177.096 0.643 RESID 132 (P): CA 65.383 65.383 62.490 2.893 RESID 132 (P): CB 31.526 31.526 32.170 -0.644 RESID 133 (L): N 115.632 115.632 118.100 -2.468 RESID 133 (L): HA 4.064 4.064 4.127 -0.063 RESID 133 (L): C 176.918 176.918 176.437 0.481 RESID 133 (L): CA 56.401 56.401 56.584 -0.183 RESID 133 (L): CB 41.989 41.989 42.130 -0.141 RESID 133 (L): H 7.689 7.689 8.247 -0.558 RESID 134 (F): N 114.807 114.807 116.592 -1.785 RESID 134 (F): HA 4.529 4.529 4.649 -0.120 RESID 134 (F): C 175.245 175.245 175.042 0.203 RESID 134 (F): CA 57.738 57.738 57.610 0.128 RESID 134 (F): CB 39.609 39.609 39.792 -0.183 RESID 134 (F): H 7.679 7.679 7.389 0.290 RESID 135 (Q): N 118.318 118.318 119.591 -1.273 RESID 135 (Q): HA 4.315 4.315 4.023 0.292 RESID 135 (Q): C 175.361 175.361 175.162 0.199 RESID 135 (Q): CA 56.107 56.107 57.489 -1.383 RESID 135 (Q): CB 29.866 29.866 29.079 0.787 RESID 135 (Q): H 7.651 7.651 8.825 -1.174 RESID 136 (E): N 120.684 120.684 120.081 0.603 RESID 136 (E): HA 4.311 4.311 4.266 0.045 RESID 136 (E): C 175.153 175.153 175.432 -0.279 RESID 136 (E): CA 56.475 56.475 56.804 -0.329 RESID 136 (E): CB 30.232 30.232 28.651 1.581 RESID 136 (E): H 8.109 8.109 8.619 -0.510 N HA C CA CB H RESID 4 (E): -3.820 -0.121 0.753 1.567 0.084 -0.043 RESID 5 (E): 1.496 0.141 -0.329 -0.016 1.671 -0.469 RESID 6 (E): 1.475 0.028 ----- -2.351 0.107 -0.418 RESID 7 (P): ----- -0.145 0.049 0.558 -0.006 ----- RESID 8 (L): 0.579 -0.154 -0.416 -0.212 0.741 0.021 RESID 9 (F): 1.561 -0.007 -0.097 -0.229 -0.358 0.199 RESID 10 (Y): -2.174 -0.072 -0.064 -0.929 -0.183 0.741 RESID 11 (T): 1.081 -0.051 -0.648 1.427 0.157 -0.452 RESID 12 (I): 0.460 -0.090 -1.759 0.393 1.410 0.602 RESID 13 (N): -3.200 -0.095 -1.616 -0.048 1.013 0.216 RESID 14 (L): -3.985 0.178 -0.375 -0.046 -0.724 0.023 RESID 15 (I): -2.016 -0.171 ----- 3.376 0.786 0.898 RESID 17 (P): ----- -0.329 -1.180 0.957 -0.011 ----- RESID 18 (C): -5.247 -0.160 0.721 1.621 0.019 -0.156 RESID 19 (V): 2.154 -0.146 -0.095 0.145 0.341 0.886 RESID 20 (L): 1.239 0.156 -1.139 0.480 0.128 0.890 RESID 21 (I): -1.315 0.079 -1.048 -0.240 0.045 -0.109 RESID 22 (T): -0.882 -0.314 -0.645 0.863 -0.277 0.138 RESID 23 (S): -1.774 -0.127 -1.241 2.150 -0.045 0.040 RESID 24 (L): -1.172 -0.019 -0.739 -0.526 0.245 0.269 RESID 25 (A): -1.741 -0.009 -2.131 0.733 0.272 0.615 RESID 26 (I): -3.612 -0.084 -0.217 -0.133 -0.374 0.381 RESID 27 (L): -1.770 -0.107 -0.934 0.407 0.157 -0.442 RESID 28 (V): -5.149 -0.138 -0.417 -0.232 0.794 0.281 RESID 29 (F): -3.545 0.053 -1.325 -1.144 1.048 0.499 RESID 30 (Y): -0.523 -0.228 -0.742 -2.131 0.196 0.315 RESID 31 (L): 0.999 -0.402 ----- 1.729 -1.029 -0.383 RESID 32 (P): ----- ----- 0.161 ----- ----- ----- RESID 33 (S): -5.426 -0.194 0.084 1.846 ----- 0.244 RESID 34 (D): -4.795 0.233 0.748 -1.016 0.000 -0.418 RESID 35 (C): -2.871 -0.427 -1.034 2.994 -1.127 -0.696 RESID 36 (G): 1.279 ----- -1.225 0.301 ----- -0.070 RESID 37 (E): 1.459 -0.092 -1.804 -0.437 0.116 -0.070 RESID 38 (K): 4.282 0.176 -0.924 -0.438 -0.219 0.796 RESID 39 (M): -0.571 -0.070 0.076 -0.202 -0.176 0.361 RESID 40 (T): 1.240 -0.318 -0.765 0.551 ----- 0.778 RESID 41 (L): -3.076 -0.085 -0.418 0.430 ----- 0.370 RESID 42 (C): -0.466 -0.082 -0.767 1.078 0.384 0.031 RESID 43 (I): -2.447 -0.112 -0.571 0.145 0.079 0.643 RESID 44 (S): -1.080 -0.137 -0.506 0.972 -0.405 0.216 RESID 45 (V): -2.500 -0.302 0.113 1.304 -0.085 -0.135 RESID 46 (L): -1.017 -0.151 1.637 0.370 0.049 0.508 RESID 47 (L): 1.168 -0.055 -0.202 1.149 0.755 0.866 RESID 48 (A): -1.206 -0.070 -0.779 0.441 0.100 0.293 RESID 49 (L): -1.912 -0.250 -1.436 0.405 0.788 0.724 RESID 50 (T): -0.236 -0.350 -0.740 1.568 ----- 0.476 RESID 51 (V): -1.919 -0.085 -0.840 0.437 0.412 0.083 RESID 52 (F): 0.094 -0.136 -1.202 -0.389 1.161 0.697 RESID 53 (L): -3.247 -0.087 0.476 -1.155 0.064 0.714 RESID 54 (L): 0.953 0.115 0.179 -0.129 0.291 0.539 RESID 55 (L): -1.895 0.162 0.000 -0.476 -0.259 0.698 RESID 56 (I): -1.590 -0.020 -1.173 -0.464 -0.061 0.224 RESID 57 (S): -1.431 -0.028 -0.515 -0.471 0.178 -0.667 RESID 58 (K): 1.405 -0.090 -0.797 -1.200 -1.042 -0.012 RESID 59 (I): -6.399 -0.239 0.441 2.893 2.283 0.213 RESID 60 (V): -6.204 -0.083 ----- 0.387 1.184 0.043 RESID 61 (P): ----- -0.136 ----- 0.032 -0.315 ----- RESID 62 (P): ----- 0.029 -1.329 -1.434 0.035 ----- RESID 63 (T): 0.384 0.296 -1.158 -3.474 1.520 -0.169 RESID 64 (S): 1.247 -0.078 -0.246 -0.283 0.295 0.506 RESID 65 (S): -0.510 0.267 -0.403 -2.072 -0.003 0.480 RESID 66 (D): 0.180 -0.092 0.279 0.509 -0.773 0.186 RESID 67 (S): -3.193 0.238 ----- -1.149 0.443 -0.701 RESID 68 (P): ----- -0.198 0.469 0.860 -0.916 ----- RESID 69 (S): 0.675 0.088 -1.593 -0.988 -0.227 -0.399 RESID 70 (V): -1.897 -0.196 0.301 0.911 0.713 -0.157 RESID 71 (G): -0.401 ----- -0.337 0.725 ----- 0.195 RESID 72 (E): -1.917 -0.076 -0.126 0.510 0.211 0.475 RESID 73 (Y): 0.672 -0.225 1.582 1.758 1.034 0.602 RESID 74 (L): 0.587 -0.008 -0.153 1.078 0.381 0.863 RESID 75 (M): -0.198 0.002 -0.590 -0.461 -0.323 0.339 RESID 76 (F): -0.263 -0.229 0.082 0.344 -0.254 0.542 RESID 77 (T): -2.107 -0.332 -0.313 1.138 -0.893 -0.020 RESID 78 (M): -1.408 -0.033 1.022 -0.713 -0.002 -0.332 RESID 79 (V): 2.357 -0.177 -1.410 0.478 0.625 0.697 RESID 80 (L): 0.998 -0.027 0.934 0.537 0.310 0.834 RESID 81 (V): 0.493 -0.226 -0.629 0.050 0.425 0.215 RESID 82 (T): 0.726 -0.331 -0.250 1.672 -0.023 -0.472 RESID 83 (F): -1.904 -0.234 1.108 -0.309 -0.653 1.038 RESID 84 (S): 1.367 -0.189 -0.878 1.394 -0.430 0.162 RESID 85 (I): 1.498 -0.262 0.151 2.939 0.974 0.606 RESID 86 (V): -2.958 0.112 -0.265 -0.255 0.177 0.789 RESID 87 (T): 4.359 -0.036 -0.653 0.927 ----- 0.355 RESID 88 (S): -2.084 -0.133 -1.762 0.445 0.168 0.128 RESID 89 (V): -3.648 -0.255 ----- 1.434 ----- 0.498 RESID 90 (C): -2.325 0.173 -0.777 -1.088 -1.067 0.207 RESID 91 (V): -3.034 -0.177 -0.856 -1.119 -0.326 -0.287 RESID 92 (L): -0.222 0.132 -0.471 -1.181 -0.835 0.286 RESID 93 (N): 2.096 -0.097 1.843 0.423 -0.390 -0.045 RESID 94 (V): -1.100 -0.160 1.796 1.012 -1.566 -0.257 RESID 95 (H): -3.571 -0.082 0.311 0.349 0.059 -0.410 RESID 96 (H): 5.855 0.383 ----- -0.869 0.043 0.380 RESID 97 (R): ----- -0.136 -0.549 -0.066 0.109 ----- RESID 98 (S): 1.927 0.122 ----- -0.488 0.679 -0.195 RESID 99 (P): ----- 0.068 0.021 -0.428 -0.033 ----- RESID 100 (E): 0.591 -0.094 0.579 0.852 -1.030 0.477 RESID 101 (T): -4.547 -0.118 -0.239 0.307 2.126 -0.533 RESID 102 (H): -4.659 0.231 -1.306 0.222 -1.332 0.576 RESID 103 (T): -2.254 0.079 -0.017 -0.837 1.881 -0.434 RESID 104 (G): -3.020 ----- -0.263 0.208 ----- -0.152 RESID 105 (G): -0.383 ----- -0.243 1.214 ----- -0.306 RESID 106 (G): 0.506 ----- 1.250 0.382 ----- 0.312 RESID 107 (G): 0.268 ----- 0.292 0.485 ----- 0.278 RESID 108 (G): 1.014 ----- -0.144 1.163 ----- -0.346 RESID 109 (I): -1.316 0.165 -0.419 -1.077 0.915 0.032 RESID 110 (D): 2.689 -0.081 -0.711 -0.431 1.027 -0.128 RESID 111 (R): -0.228 -0.042 -1.307 0.333 0.244 -0.210 RESID 112 (L): -1.596 -0.012 0.072 -0.622 -0.245 -0.433 RESID 113 (F): -3.368 -0.084 -0.234 1.524 0.209 0.351 RESID 114 (L): -0.148 0.430 -0.124 -0.528 0.268 0.399 RESID 115 (W): -2.822 -0.174 -0.135 0.370 -1.058 0.273 RESID 116 (I): -1.569 -0.153 -0.453 0.590 0.280 -0.560 RESID 117 (F): -0.074 -0.094 0.221 0.823 -0.222 0.887 RESID 118 (V): 0.203 -0.004 -0.799 1.179 0.555 0.939 RESID 119 (F): -2.793 -0.064 0.074 1.155 0.244 0.033 RESID 120 (V): -0.615 0.082 0.144 2.204 0.659 1.235 RESID 121 (C): -1.796 -0.079 0.990 0.125 -0.835 -0.424 RESID 122 (V): 0.295 -0.040 -1.078 0.578 0.838 0.429 RESID 123 (F): -2.444 -0.037 0.758 0.151 -0.011 0.635 RESID 124 (G): 0.235 ----- -1.840 0.127 ----- 0.720 RESID 125 (T): -2.173 -0.234 -0.519 0.465 ----- -0.710 RESID 126 (I): -1.228 -0.093 -0.381 1.846 1.261 0.016 RESID 127 (G): -3.136 ----- -1.321 0.652 ----- 0.370 RESID 128 (M): -0.316 -0.269 0.040 0.668 -0.909 0.369 RESID 129 (F): -5.493 -0.090 0.372 -0.824 -0.057 -0.513 RESID 130 (L): -1.901 0.157 -0.129 0.440 0.173 0.134 RESID 131 (Q): -0.929 -0.026 ----- 2.257 -0.395 0.424 RESID 132 (P): ----- 0.012 0.643 2.893 -0.644 ----- RESID 133 (L): -2.468 -0.063 0.481 -0.183 -0.141 -0.558 RESID 134 (F): -1.785 -0.120 0.203 0.128 -0.183 0.290 RESID 135 (Q): -1.273 0.292 0.199 -1.383 0.787 -1.174 RESID 136 (E): 0.603 0.045 -0.279 -0.329 1.581 -0.510 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 124 Average Difference: 1.002 +/- 2.180 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 133 Average Difference: 0.055 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 123 Average Difference: 0.296 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 132 Average Difference: -0.305 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.721 ppm Count: 116 Average Difference: -0.136 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 124 Average Difference: -0.174 +/- 0.465 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 123.311 1.345 RESID 3 (A): HA 4.206 4.206 4.528 -0.322 RESID 3 (A): C 178.133 178.133 175.993 2.140 RESID 3 (A): CA 53.685 53.685 51.857 1.828 RESID 3 (A): CB 19.083 19.083 20.625 -1.542 RESID 3 (A): H 8.402 8.402 8.072 0.330 RESID 4 (E): N 117.439 117.439 119.883 -2.444 RESID 4 (E): HA 4.129 4.129 4.417 -0.288 RESID 4 (E): C 176.534 176.534 174.939 1.595 RESID 4 (E): CA 57.424 57.424 56.252 1.172 RESID 4 (E): CB 29.884 29.884 29.314 0.570 RESID 4 (E): H 8.219 8.219 8.451 -0.232 RESID 5 (E): N 118.815 118.815 118.214 0.601 RESID 5 (E): HA 4.211 4.211 3.965 0.246 RESID 5 (E): C 176.604 176.604 175.458 1.146 RESID 5 (E): CA 56.951 56.951 57.220 -0.269 RESID 5 (E): CB 29.962 29.962 28.460 1.502 RESID 5 (E): H 7.992 7.992 8.479 -0.487 RESID 6 (E): N 121.446 121.446 123.586 -2.140 RESID 6 (E): HA 4.184 4.184 4.397 -0.213 RESID 6 (E): CA 57.421 57.421 56.687 0.734 RESID 6 (E): CB 28.983 28.983 28.894 0.089 RESID 6 (E): H 8.148 8.148 8.694 -0.546 RESID 7 (P): HA 4.263 4.263 4.432 -0.169 RESID 7 (P): C 178.717 178.717 178.472 0.245 RESID 7 (P): CA 65.529 65.529 65.294 0.235 RESID 7 (P): CB 31.323 31.323 31.473 -0.150 RESID 8 (L): N 119.642 119.642 119.227 0.415 RESID 8 (L): HA 3.952 3.952 4.253 -0.301 RESID 8 (L): C 177.905 177.905 177.956 -0.051 RESID 8 (L): CA 57.931 57.931 56.744 1.187 RESID 8 (L): CB 41.773 41.773 41.855 -0.082 RESID 8 (L): H 8.222 8.222 7.908 0.314 RESID 9 (F): N 118.625 118.625 119.623 -0.998 RESID 9 (F): HA 4.172 4.172 4.204 -0.032 RESID 9 (F): C 177.620 177.620 176.853 0.767 RESID 9 (F): CA 61.072 61.072 60.296 0.776 RESID 9 (F): CB 38.838 38.838 38.928 -0.090 RESID 9 (F): H 8.071 8.071 7.691 0.380 RESID 10 (Y): N 117.829 117.829 119.294 -1.465 RESID 10 (Y): HA 4.190 4.190 4.089 0.101 RESID 10 (Y): C 177.743 177.743 177.530 0.213 RESID 10 (Y): CA 61.209 61.209 62.281 -1.072 RESID 10 (Y): CB 38.715 38.715 38.971 -0.256 RESID 10 (Y): H 8.204 8.204 7.853 0.351 RESID 11 (T): N 115.545 115.545 114.562 0.983 RESID 11 (T): HA 3.875 3.875 4.032 -0.157 RESID 11 (T): C 175.937 175.937 176.677 -0.740 RESID 11 (T): CA 67.187 67.187 65.771 1.416 RESID 11 (T): CB 68.579 68.579 68.448 0.131 RESID 11 (T): H 7.934 7.934 8.160 -0.226 RESID 12 (I): N 120.096 120.096 120.355 -0.259 RESID 12 (I): HA 3.682 3.682 3.713 -0.031 RESID 12 (I): C 175.863 175.863 177.525 -1.662 RESID 12 (I): CA 64.821 64.821 65.225 -0.404 RESID 12 (I): CB 37.956 37.956 37.699 0.257 RESID 12 (I): H 8.172 8.172 7.864 0.308 RESID 13 (N): N 114.444 114.444 117.145 -2.701 RESID 13 (N): HA 4.393 4.393 4.375 0.018 RESID 13 (N): C 174.880 174.880 176.004 -1.124 RESID 13 (N): CA 55.257 55.257 55.309 -0.052 RESID 13 (N): CB 39.546 39.546 38.148 1.397 RESID 13 (N): H 7.731 7.731 7.551 0.180 RESID 14 (L): N 115.306 115.306 119.549 -4.243 RESID 14 (L): HA 4.346 4.346 4.426 -0.080 RESID 14 (L): C 177.427 177.427 177.764 -0.337 RESID 14 (L): CA 56.370 56.370 57.261 -0.891 RESID 14 (L): CB 41.766 41.766 42.699 -0.933 RESID 14 (L): H 7.381 7.381 7.361 0.020 RESID 15 (I): N 117.935 117.935 119.644 -1.709 RESID 15 (I): HA 3.598 3.598 3.913 -0.315 RESID 15 (I): CA 65.452 65.452 62.330 3.122 RESID 15 (I): CB 37.681 37.681 36.907 0.774 RESID 15 (I): H 8.135 8.135 7.210 0.925 RESID 17 (P): HA 4.046 4.046 4.377 -0.331 RESID 17 (P): C 177.518 177.518 179.105 -1.587 RESID 17 (P): CA 66.645 66.645 65.707 0.938 RESID 17 (P): CB 30.966 30.966 30.984 -0.018 RESID 18 (C): N 113.411 113.411 118.489 -5.078 RESID 18 (C): HA 3.951 3.951 4.245 -0.294 RESID 18 (C): C 177.617 177.617 177.034 0.583 RESID 18 (C): CA 64.488 64.488 63.262 1.226 RESID 18 (C): CB 26.768 26.768 27.015 -0.247 RESID 18 (C): H 7.338 7.338 7.708 -0.370 RESID 19 (V): N 121.720 121.720 119.315 2.405 RESID 19 (V): HA 3.521 3.521 3.672 -0.151 RESID 19 (V): C 178.069 178.069 178.209 -0.140 RESID 19 (V): CA 67.065 67.065 66.661 0.404 RESID 19 (V): CB 31.752 31.752 31.292 0.460 RESID 19 (V): H 8.587 8.587 7.896 0.691 RESID 20 (L): N 121.731 121.731 120.330 1.401 RESID 20 (L): HA 4.021 4.021 3.852 0.169 RESID 20 (L): C 177.989 177.989 179.060 -1.071 RESID 20 (L): CA 58.649 58.649 58.355 0.294 RESID 20 (L): CB 41.934 41.934 41.861 0.073 RESID 20 (L): H 8.344 8.344 7.472 0.872 RESID 21 (I): N 117.403 117.403 119.547 -2.144 RESID 21 (I): HA 3.669 3.669 3.615 0.054 RESID 21 (I): C 176.947 176.947 178.406 -1.459 RESID 21 (I): CA 65.356 65.356 65.794 -0.438 RESID 21 (I): CB 37.918 37.918 38.058 -0.140 RESID 21 (I): H 8.371 8.371 8.501 -0.130 RESID 22 (T): N 115.544 115.544 115.774 -0.230 RESID 22 (T): HA 3.681 3.681 4.000 -0.319 RESID 22 (T): C 176.073 176.073 176.556 -0.483 RESID 22 (T): CA 68.152 68.152 67.734 0.418 RESID 22 (T): CB 68.428 68.428 68.596 -0.167 RESID 22 (T): H 7.829 7.829 7.642 0.187 RESID 23 (S): N 116.192 116.192 117.387 -1.195 RESID 23 (S): HA 4.023 4.023 4.088 -0.065 RESID 23 (S): C 175.279 175.279 176.344 -1.065 RESID 23 (S): CA 63.884 63.884 61.531 2.353 RESID 23 (S): CB 62.971 62.971 63.016 -0.045 RESID 23 (S): H 8.069 8.069 7.707 0.362 RESID 24 (L): N 120.855 120.855 121.266 -0.411 RESID 24 (L): HA 3.981 3.981 4.021 -0.040 RESID 24 (L): C 177.542 177.542 178.561 -1.019 RESID 24 (L): CA 58.036 58.036 58.437 -0.401 RESID 24 (L): CB 41.941 41.941 41.794 0.147 RESID 24 (L): H 7.858 7.858 7.919 -0.061 RESID 25 (A): N 119.507 119.507 119.483 0.024 RESID 25 (A): HA 3.940 3.940 3.980 -0.040 RESID 25 (A): C 177.915 177.915 179.093 -1.178 RESID 25 (A): CA 55.612 55.612 54.477 1.135 RESID 25 (A): CB 18.251 18.251 18.175 0.076 RESID 25 (A): H 8.141 8.141 7.802 0.339 RESID 26 (I): N 115.689 115.689 119.815 -4.126 RESID 26 (I): HA 3.798 3.798 3.684 0.114 RESID 26 (I): C 177.729 177.729 177.488 0.241 RESID 26 (I): CA 65.340 65.340 64.976 0.364 RESID 26 (I): CB 37.830 37.830 38.369 -0.539 RESID 26 (I): H 8.012 8.012 7.538 0.474 RESID 27 (L): N 118.567 118.567 120.146 -1.579 RESID 27 (L): HA 4.006 4.006 3.996 0.010 RESID 27 (L): C 178.364 178.364 179.322 -0.958 RESID 27 (L): CA 58.737 58.737 58.259 0.478 RESID 27 (L): CB 41.837 41.837 41.924 -0.087 RESID 27 (L): H 8.045 8.045 8.490 -0.445 RESID 28 (V): N 113.720 113.720 117.823 -4.103 RESID 28 (V): HA 3.575 3.575 3.891 -0.316 RESID 28 (V): C 177.809 177.809 177.495 0.314 RESID 28 (V): CA 66.013 66.013 65.712 0.301 RESID 28 (V): CB 32.050 32.050 31.928 0.122 RESID 28 (V): H 8.008 8.008 7.610 0.398 RESID 29 (F): N 115.458 115.458 117.572 -2.114 RESID 29 (F): HA 4.209 4.209 4.347 -0.138 RESID 29 (F): C 176.366 176.366 177.043 -0.677 RESID 29 (F): CA 60.858 60.858 59.690 1.168 RESID 29 (F): CB 39.597 39.597 38.925 0.672 RESID 29 (F): H 7.915 7.915 7.755 0.160 RESID 30 (Y): N 115.649 115.649 117.542 -1.893 RESID 30 (Y): HA 4.241 4.241 4.475 -0.234 RESID 30 (Y): C 175.388 175.388 176.158 -0.770 RESID 30 (Y): CA 59.386 59.386 60.274 -0.888 RESID 30 (Y): CB 39.640 39.640 40.089 -0.449 RESID 30 (Y): H 8.002 8.002 8.133 -0.131 RESID 31 (L): N 121.144 121.144 121.206 -0.062 RESID 31 (L): HA 4.448 4.448 4.861 -0.413 RESID 31 (L): CA 54.149 54.149 52.313 1.836 RESID 31 (L): CB 42.336 42.336 43.408 -1.072 RESID 31 (L): H 7.514 7.514 7.651 -0.137 RESID 32 (P): C 176.530 176.530 176.636 -0.106 RESID 33 (S): N 115.448 115.448 119.391 -3.943 RESID 33 (S): HA 4.317 4.317 4.514 -0.197 RESID 33 (S): C 174.174 174.174 175.341 -1.167 RESID 33 (S): CA 59.954 59.954 57.927 2.027 RESID 33 (S): H 8.370 8.370 8.002 0.368 RESID 34 (D): N 119.694 119.694 122.068 -2.374 RESID 34 (D): HA 4.585 4.585 4.682 -0.097 RESID 34 (D): C 175.971 175.971 175.839 0.132 RESID 34 (D): CA 54.442 54.442 55.613 -1.171 RESID 34 (D): CB 41.240 41.240 40.663 0.577 RESID 34 (D): H 8.209 8.209 8.988 -0.779 RESID 35 (C): N 114.872 114.872 118.047 -3.175 RESID 35 (C): HA 4.203 4.203 4.662 -0.459 RESID 35 (C): C 175.147 175.147 175.888 -0.741 RESID 35 (C): CA 61.121 61.121 58.415 2.706 RESID 35 (C): CB 27.886 27.886 27.360 0.526 RESID 35 (C): H 7.750 7.750 7.736 0.014 RESID 36 (G): N 110.059 110.059 109.355 0.704 RESID 36 (G): C 174.391 174.391 175.178 -0.787 RESID 36 (G): CA 46.287 46.287 45.571 0.716 RESID 36 (G): H 8.357 8.357 7.842 0.515 RESID 37 (E): N 121.785 121.785 120.171 1.614 RESID 37 (E): HA 4.066 4.066 4.005 0.061 RESID 37 (E): C 176.536 176.536 177.742 -1.206 RESID 37 (E): CA 58.526 58.526 59.072 -0.546 RESID 37 (E): CB 29.730 29.730 29.857 -0.127 RESID 37 (E): H 8.359 8.359 8.662 -0.303 RESID 38 (K): N 123.927 123.927 118.762 5.165 RESID 38 (K): HA 4.123 4.123 4.005 0.118 RESID 38 (K): C 177.544 177.544 178.542 -0.998 RESID 38 (K): CA 58.569 58.569 59.544 -0.974 RESID 38 (K): CB 31.677 31.677 31.663 0.014 RESID 38 (K): H 8.226 8.226 8.498 -0.272 RESID 39 (M): N 117.932 117.932 118.145 -0.213 RESID 39 (M): HA 4.135 4.135 4.234 -0.099 RESID 39 (M): C 178.602 178.602 178.338 0.264 RESID 39 (M): CA 58.851 58.851 59.708 -0.856 RESID 39 (M): CB 32.220 32.220 32.137 0.083 RESID 39 (M): H 8.262 8.262 8.178 0.084 RESID 40 (T): N 117.201 117.201 115.799 1.402 RESID 40 (T): HA 3.673 3.673 3.987 -0.314 RESID 40 (T): C 175.927 175.927 176.763 -0.836 RESID 40 (T): CA 67.352 67.352 65.977 1.375 RESID 40 (T): H 8.341 8.341 7.733 0.608 RESID 41 (L): N 120.040 120.040 122.699 -2.659 RESID 41 (L): HA 4.052 4.052 4.084 -0.032 RESID 41 (L): C 177.809 177.809 178.135 -0.326 RESID 41 (L): CA 58.387 58.387 58.715 -0.328 RESID 41 (L): H 8.181 8.181 7.824 0.357 RESID 42 (C): N 117.556 117.556 117.820 -0.264 RESID 42 (C): HA 3.952 3.952 4.037 -0.085 RESID 42 (C): C 176.460 176.460 177.285 -0.825 RESID 42 (C): CA 64.496 64.496 63.329 1.167 RESID 42 (C): CB 26.833 26.833 27.506 -0.673 RESID 42 (C): H 7.949 7.949 7.679 0.270 RESID 43 (I): N 117.336 117.336 120.148 -2.812 RESID 43 (I): HA 3.629 3.629 3.685 -0.056 RESID 43 (I): C 177.256 177.256 177.565 -0.309 RESID 43 (I): CA 65.075 65.075 65.125 -0.050 RESID 43 (I): CB 37.944 37.944 37.774 0.170 RESID 43 (I): H 8.347 8.347 7.813 0.534 RESID 44 (S): N 116.243 116.243 116.725 -0.482 RESID 44 (S): HA 4.083 4.083 4.232 -0.149 RESID 44 (S): C 176.305 176.305 176.589 -0.284 RESID 44 (S): CA 63.348 63.348 62.248 1.100 RESID 44 (S): CB 62.954 62.954 63.071 -0.117 RESID 44 (S): H 8.064 8.064 8.049 0.015 RESID 45 (V): N 120.333 120.333 121.903 -1.570 RESID 45 (V): HA 3.516 3.516 3.763 -0.247 RESID 45 (V): C 177.247 177.247 177.939 -0.692 RESID 45 (V): CA 66.938 66.938 66.767 0.171 RESID 45 (V): CB 31.760 31.760 31.568 0.192 RESID 45 (V): H 8.036 8.036 7.913 0.123 RESID 46 (L): N 119.430 119.430 120.554 -1.124 RESID 46 (L): HA 3.948 3.948 4.069 -0.121 RESID 46 (L): C 180.032 180.032 178.576 1.456 RESID 46 (L): CA 58.526 58.526 58.242 0.284 RESID 46 (L): CB 41.985 41.985 41.968 0.017 RESID 46 (L): H 7.959 7.959 7.421 0.538 RESID 47 (L): N 121.110 121.110 119.499 1.611 RESID 47 (L): HA 3.998 3.998 3.868 0.130 RESID 47 (L): C 177.985 177.985 178.571 -0.586 RESID 47 (L): CA 58.439 58.439 58.140 0.299 RESID 47 (L): CB 42.046 42.046 41.633 0.413 RESID 47 (L): H 8.695 8.695 8.050 0.645 RESID 48 (A): N 121.251 121.251 120.945 0.306 RESID 48 (A): HA 3.845 3.845 3.930 -0.085 RESID 48 (A): C 178.834 178.834 179.421 -0.587 RESID 48 (A): CA 55.709 55.709 55.004 0.705 RESID 48 (A): CB 18.133 18.133 18.127 0.006 RESID 48 (A): H 8.272 8.272 8.151 0.121 RESID 49 (L): N 116.290 116.290 119.671 -3.381 RESID 49 (L): HA 3.997 3.997 4.283 -0.286 RESID 49 (L): C 178.068 178.068 178.847 -0.779 RESID 49 (L): CA 58.308 58.308 57.926 0.382 RESID 49 (L): CB 41.946 41.946 41.858 0.088 RESID 49 (L): H 8.526 8.526 7.724 0.802 RESID 50 (T): N 115.495 115.495 115.966 -0.471 RESID 50 (T): HA 3.692 3.692 3.928 -0.236 RESID 50 (T): C 176.061 176.061 176.745 -0.684 RESID 50 (T): CA 68.786 68.786 67.249 1.537 RESID 50 (T): H 7.996 7.996 7.538 0.458 RESID 51 (V): N 119.977 119.977 121.062 -1.085 RESID 51 (V): HA 3.496 3.496 3.614 -0.118 RESID 51 (V): C 177.063 177.063 177.663 -0.600 RESID 51 (V): CA 67.363 67.363 66.329 1.034 RESID 51 (V): CB 31.618 31.618 31.226 0.392 RESID 51 (V): H 8.145 8.145 7.574 0.571 RESID 52 (F): N 118.836 118.836 118.926 -0.090 RESID 52 (F): HA 4.102 4.102 4.209 -0.107 RESID 52 (F): C 176.721 176.721 177.795 -1.074 RESID 52 (F): CA 61.639 61.639 62.057 -0.418 RESID 52 (F): CB 39.329 39.329 38.301 1.028 RESID 52 (F): H 8.354 8.354 7.461 0.893 RESID 53 (L): N 117.271 117.271 120.080 -2.809 RESID 53 (L): HA 3.872 3.872 3.931 -0.059 RESID 53 (L): C 179.184 179.184 178.929 0.255 RESID 53 (L): CA 57.857 57.857 58.308 -0.451 RESID 53 (L): CB 41.995 41.995 41.832 0.163 RESID 53 (L): H 8.438 8.438 7.696 0.742 RESID 54 (L): N 119.310 119.310 118.879 0.431 RESID 54 (L): HA 4.007 4.007 3.984 0.023 RESID 54 (L): C 179.224 179.224 178.857 0.367 RESID 54 (L): CA 58.088 58.088 57.913 0.175 RESID 54 (L): CB 42.029 42.029 41.832 0.197 RESID 54 (L): H 8.147 8.147 7.494 0.653 RESID 55 (L): N 118.400 118.400 120.094 -1.694 RESID 55 (L): HA 4.100 4.100 3.948 0.152 RESID 55 (L): C 178.974 178.974 179.180 -0.206 RESID 55 (L): CA 57.861 57.861 58.986 -1.125 RESID 55 (L): CB 41.972 41.972 42.205 -0.233 RESID 55 (L): H 8.096 8.096 7.531 0.565 RESID 56 (I): N 115.919 115.919 116.285 -0.366 RESID 56 (I): HA 3.856 3.856 4.198 -0.342 RESID 56 (I): C 176.763 176.763 177.621 -0.858 RESID 56 (I): CA 63.511 63.511 63.670 -0.159 RESID 56 (I): CB 37.689 37.689 37.956 -0.268 RESID 56 (I): H 8.028 8.028 7.715 0.313 RESID 57 (S): N 114.862 114.862 114.598 0.264 RESID 57 (S): HA 4.178 4.178 4.206 -0.028 RESID 57 (S): C 175.258 175.258 175.815 -0.557 RESID 57 (S): CA 60.946 60.946 61.055 -0.109 RESID 57 (S): CB 63.558 63.558 63.470 0.088 RESID 57 (S): H 7.689 7.689 8.249 -0.560 RESID 58 (K): N 118.080 118.080 119.679 -1.599 RESID 58 (K): HA 4.287 4.287 4.339 -0.052 RESID 58 (K): C 176.668 176.668 176.735 -0.067 RESID 58 (K): CA 56.107 56.107 57.514 -1.407 RESID 58 (K): CB 32.064 32.064 34.061 -1.997 RESID 58 (K): H 7.595 7.595 7.507 0.088 RESID 59 (I): N 116.926 116.926 119.212 -2.286 RESID 59 (I): HA 4.034 4.034 4.232 -0.198 RESID 59 (I): C 175.226 175.226 174.526 0.700 RESID 59 (I): CA 62.384 62.384 60.354 2.030 RESID 59 (I): CB 38.073 38.073 41.191 -3.118 RESID 59 (I): H 7.706 7.706 7.506 0.200 RESID 60 (V): N 119.235 119.235 124.105 -4.870 RESID 60 (V): HA 4.326 4.326 4.435 -0.109 RESID 60 (V): CA 59.747 59.747 59.161 0.586 RESID 60 (V): CB 32.266 32.266 32.349 -0.083 RESID 60 (V): H 7.586 7.586 8.166 -0.580 RESID 61 (P): HA 4.644 4.644 4.592 0.052 RESID 61 (P): CA 61.521 61.521 61.345 0.176 RESID 61 (P): CB 31.136 31.136 30.962 0.174 RESID 62 (P): HA 4.491 4.491 4.344 0.147 RESID 62 (P): C 176.912 176.912 177.308 -0.396 RESID 62 (P): CA 63.243 63.243 64.618 -1.375 RESID 62 (P): CB 31.878 31.878 31.437 0.441 RESID 63 (T): N 111.607 111.607 110.479 1.128 RESID 63 (T): HA 4.447 4.447 3.971 0.476 RESID 63 (T): C 174.725 174.725 175.163 -0.438 RESID 63 (T): CA 61.245 61.245 63.786 -2.541 RESID 63 (T): CB 69.807 69.807 68.321 1.486 RESID 63 (T): H 7.915 7.915 8.154 -0.239 RESID 64 (S): N 116.516 116.516 116.650 -0.134 RESID 64 (S): HA 4.411 4.411 4.407 0.004 RESID 64 (S): C 174.580 174.580 173.953 0.627 RESID 64 (S): CA 58.608 58.608 57.922 0.686 RESID 64 (S): CB 63.742 63.742 64.575 -0.833 RESID 64 (S): H 8.127 8.127 7.464 0.663 RESID 65 (S): N 116.921 116.921 121.896 -4.975 RESID 65 (S): HA 4.453 4.453 4.475 -0.022 RESID 65 (S): C 174.100 174.100 174.298 -0.198 RESID 65 (S): CA 58.584 58.584 59.747 -1.163 RESID 65 (S): CB 63.668 63.668 63.503 0.165 RESID 65 (S): H 8.169 8.169 8.864 -0.695 RESID 66 (D): N 120.478 120.478 121.735 -1.257 RESID 66 (D): HA 4.624 4.624 4.780 -0.156 RESID 66 (D): C 175.730 175.730 175.676 0.054 RESID 66 (D): CA 54.245 54.245 54.682 -0.438 RESID 66 (D): CB 41.195 41.195 41.890 -0.695 RESID 66 (D): H 8.154 8.154 8.760 -0.606 RESID 67 (S): N 115.159 115.159 115.505 -0.346 RESID 67 (S): HA 4.528 4.528 4.923 -0.395 RESID 67 (S): CA 56.493 56.493 55.919 0.574 RESID 67 (S): CB 63.604 63.604 63.585 0.019 RESID 67 (S): H 7.930 7.930 7.899 0.031 RESID 68 (P): HA 4.395 4.395 4.448 -0.053 RESID 68 (P): C 176.652 176.652 176.721 -0.069 RESID 68 (P): CA 63.593 63.593 63.038 0.555 RESID 68 (P): CB 31.352 31.352 32.159 -0.807 RESID 69 (S): N 115.859 115.859 118.247 -2.388 RESID 69 (S): HA 4.436 4.436 4.463 -0.027 RESID 69 (S): C 174.611 174.611 175.942 -1.331 RESID 69 (S): CA 58.264 58.264 59.333 -1.069 RESID 69 (S): CB 63.919 63.919 63.431 0.488 RESID 69 (S): H 8.256 8.256 8.785 -0.529 RESID 70 (V): N 117.241 117.241 120.190 -2.949 RESID 70 (V): HA 3.802 3.802 3.933 -0.131 RESID 70 (V): C 177.772 177.772 177.742 0.030 RESID 70 (V): CA 66.644 66.644 64.794 1.850 RESID 70 (V): CB 31.896 31.896 30.727 1.169 RESID 70 (V): H 8.211 8.211 7.939 0.272 RESID 71 (G): N 106.999 106.999 107.187 -0.188 RESID 71 (G): C 175.551 175.551 175.857 -0.306 RESID 71 (G): CA 47.245 47.245 46.700 0.545 RESID 71 (G): H 8.566 8.566 8.312 0.254 RESID 72 (E): N 121.376 121.376 123.085 -1.709 RESID 72 (E): HA 3.889 3.889 3.740 0.149 RESID 72 (E): C 178.495 178.495 178.150 0.345 RESID 72 (E): CA 60.118 60.118 59.132 0.986 RESID 72 (E): CB 29.590 29.590 29.523 0.067 RESID 72 (E): H 7.919 7.919 8.205 -0.286 RESID 73 (Y): N 117.643 117.643 120.160 -2.517 RESID 73 (Y): HA 4.062 4.062 4.256 -0.194 RESID 73 (Y): C 179.921 179.921 177.783 2.138 RESID 73 (Y): CA 62.130 62.130 60.958 1.172 RESID 73 (Y): CB 38.917 38.917 38.415 0.502 RESID 73 (Y): H 8.095 8.095 8.378 -0.283 RESID 74 (L): N 121.712 121.712 119.976 1.736 RESID 74 (L): HA 4.063 4.063 3.889 0.174 RESID 74 (L): C 178.385 178.385 178.865 -0.480 RESID 74 (L): CA 58.474 58.474 56.953 1.521 RESID 74 (L): CB 41.938 41.938 41.094 0.844 RESID 74 (L): H 8.615 8.615 7.504 1.111 RESID 75 (M): N 119.087 119.087 119.777 -0.690 RESID 75 (M): HA 4.056 4.056 3.840 0.216 RESID 75 (M): C 177.851 177.851 178.521 -0.670 RESID 75 (M): CA 59.166 59.166 59.743 -0.577 RESID 75 (M): CB 32.093 32.093 32.306 -0.213 RESID 75 (M): H 8.362 8.362 8.093 0.269 RESID 76 (F): N 117.788 117.788 116.056 1.732 RESID 76 (F): HA 4.105 4.105 4.264 -0.159 RESID 76 (F): C 177.305 177.305 177.831 -0.526 RESID 76 (F): CA 61.376 61.376 60.220 1.156 RESID 76 (F): CB 38.961 38.961 37.700 1.260 RESID 76 (F): H 8.471 8.471 7.674 0.797 RESID 77 (T): N 115.298 115.298 116.907 -1.609 RESID 77 (T): HA 3.673 3.673 3.775 -0.102 RESID 77 (T): C 176.057 176.057 176.215 -0.158 RESID 77 (T): CA 68.423 68.423 67.299 1.124 RESID 77 (T): CB 68.204 68.204 68.651 -0.447 RESID 77 (T): H 8.179 8.179 7.654 0.525 RESID 78 (M): N 119.204 119.204 120.231 -1.027 RESID 78 (M): HA 4.092 4.092 4.257 -0.165 RESID 78 (M): C 179.421 179.421 178.464 0.957 RESID 78 (M): CA 58.810 58.810 58.480 0.330 RESID 78 (M): CB 32.176 32.176 31.992 0.184 RESID 78 (M): H 8.310 8.310 8.466 -0.156 RESID 79 (V): N 122.115 122.115 120.558 1.557 RESID 79 (V): HA 3.492 3.492 3.788 -0.296 RESID 79 (V): C 176.866 176.866 178.584 -1.718 RESID 79 (V): CA 67.374 67.374 66.852 0.522 RESID 79 (V): CB 31.615 31.615 31.433 0.182 RESID 79 (V): H 8.239 8.239 7.647 0.592 RESID 80 (L): N 120.240 120.240 120.632 -0.392 RESID 80 (L): HA 3.939 3.939 4.184 -0.245 RESID 80 (L): C 180.078 180.078 179.261 0.817 RESID 80 (L): CA 58.597 58.597 58.599 -0.001 RESID 80 (L): CB 41.941 41.941 41.966 -0.025 RESID 80 (L): H 8.058 8.058 7.888 0.170 RESID 81 (V): N 120.008 120.008 118.943 1.065 RESID 81 (V): HA 3.458 3.458 3.667 -0.209 RESID 81 (V): C 177.670 177.670 178.091 -0.421 RESID 81 (V): CA 67.337 67.337 67.128 0.209 RESID 81 (V): CB 31.615 31.615 31.263 0.352 RESID 81 (V): H 8.800 8.800 8.206 0.594 RESID 82 (T): N 116.872 116.872 115.809 1.063 RESID 82 (T): HA 3.676 3.676 3.953 -0.277 RESID 82 (T): C 176.268 176.268 176.413 -0.145 RESID 82 (T): CA 68.590 68.590 67.020 1.570 RESID 82 (T): CB 68.468 68.468 68.702 -0.234 RESID 82 (T): H 8.109 8.109 7.916 0.193 RESID 83 (F): N 119.777 119.777 121.011 -1.234 RESID 83 (F): HA 4.081 4.081 4.394 -0.313 RESID 83 (F): C 178.015 178.015 177.696 0.319 RESID 83 (F): CA 61.612 61.612 61.574 0.038 RESID 83 (F): CB 38.686 38.686 38.883 -0.197 RESID 83 (F): H 8.754 8.754 7.542 1.212 RESID 84 (S): N 117.769 117.769 115.902 1.867 RESID 84 (S): HA 4.091 4.091 4.175 -0.084 RESID 84 (S): C 175.899 175.899 176.560 -0.661 RESID 84 (S): CA 63.269 63.269 62.138 1.131 RESID 84 (S): CB 62.962 62.962 63.438 -0.475 RESID 84 (S): H 8.335 8.335 8.354 -0.019 RESID 85 (I): N 122.986 122.986 122.084 0.902 RESID 85 (I): HA 3.649 3.649 3.758 -0.109 RESID 85 (I): C 177.778 177.778 177.456 0.322 RESID 85 (I): CA 65.504 65.504 63.855 1.649 RESID 85 (I): CB 38.115 38.115 37.173 0.942 RESID 85 (I): H 8.187 8.187 8.354 -0.167 RESID 86 (V): N 117.289 117.289 119.722 -2.433 RESID 86 (V): HA 3.509 3.509 3.504 0.005 RESID 86 (V): C 177.816 177.816 178.081 -0.265 RESID 86 (V): CA 67.047 67.047 67.103 -0.056 RESID 86 (V): CB 31.597 31.597 31.661 -0.064 RESID 86 (V): H 8.367 8.367 7.741 0.626 RESID 87 (T): N 116.788 116.788 112.788 4.000 RESID 87 (T): HA 3.758 3.758 3.968 -0.210 RESID 87 (T): C 176.095 176.095 176.430 -0.335 RESID 87 (T): CA 67.248 67.248 65.813 1.435 RESID 87 (T): H 8.007 8.007 7.566 0.441 RESID 88 (S): N 116.157 116.157 118.823 -2.666 RESID 88 (S): HA 4.018 4.018 4.233 -0.215 RESID 88 (S): C 174.932 174.932 176.710 -1.778 RESID 88 (S): CA 62.717 62.717 61.992 0.725 RESID 88 (S): CB 62.954 62.954 63.288 -0.334 RESID 88 (S): H 7.662 7.662 7.738 -0.076 RESID 89 (V): N 117.956 117.956 117.445 0.511 RESID 89 (V): HA 3.516 3.516 3.893 -0.377 RESID 89 (V): CA 67.266 67.266 65.204 2.062 RESID 89 (V): H 8.274 8.274 7.998 0.276 RESID 90 (C): N 116.319 116.319 117.742 -1.423 RESID 90 (C): HA 4.229 4.229 4.141 0.088 RESID 90 (C): C 175.174 175.174 176.091 -0.917 RESID 90 (C): CA 62.618 62.618 63.029 -0.411 RESID 90 (C): CB 26.791 26.791 27.334 -0.543 RESID 90 (C): H 7.654 7.654 7.615 0.039 RESID 91 (V): N 115.534 115.534 119.187 -3.653 RESID 91 (V): HA 3.626 3.626 3.743 -0.117 RESID 91 (V): C 176.038 176.038 177.628 -1.590 RESID 91 (V): CA 63.608 63.608 66.061 -2.453 RESID 91 (V): CB 31.922 31.922 31.864 0.058 RESID 91 (V): H 7.760 7.760 7.216 0.544 RESID 92 (L): N 119.713 119.713 119.842 -0.129 RESID 92 (L): HA 4.240 4.240 4.024 0.216 RESID 92 (L): C 176.769 176.769 177.688 -0.919 RESID 92 (L): CA 55.590 55.590 57.645 -2.055 RESID 92 (L): CB 41.932 41.932 42.434 -0.502 RESID 92 (L): H 7.732 7.732 7.331 0.401 RESID 93 (N): N 117.817 117.817 116.769 1.048 RESID 93 (N): HA 4.676 4.676 4.890 -0.214 RESID 93 (N): C 174.955 174.955 173.523 1.432 RESID 93 (N): CA 53.255 53.255 52.558 0.697 RESID 93 (N): CB 39.508 39.508 38.742 0.766 RESID 93 (N): H 7.916 7.916 7.950 -0.034 RESID 94 (V): N 118.650 118.650 120.845 -2.195 RESID 94 (V): HA 4.024 4.024 4.307 -0.283 RESID 94 (V): C 175.740 175.740 175.636 0.104 RESID 94 (V): CA 62.532 62.532 61.857 0.675 RESID 94 (V): CB 32.632 32.632 33.589 -0.957 RESID 94 (V): H 7.730 7.730 8.288 -0.558 RESID 95 (H): N 121.293 121.293 125.808 -4.515 RESID 95 (H): HA 4.619 4.619 4.669 -0.050 RESID 95 (H): C 174.146 174.146 173.932 0.214 RESID 95 (H): CA 55.582 55.582 55.470 0.112 RESID 95 (H): CB 29.755 29.755 30.027 -0.272 RESID 95 (H): H 8.341 8.341 8.763 -0.422 RESID 96 (H): N 122.728 122.728 123.489 -0.761 RESID 96 (H): HA 4.635 4.635 4.763 -0.128 RESID 96 (H): CA 55.582 55.582 55.726 -0.144 RESID 96 (H): CB 29.773 29.773 29.939 -0.166 RESID 96 (H): H 8.333 8.333 8.606 -0.273 RESID 97 (R): HA 4.295 4.295 4.467 -0.172 RESID 97 (R): C 175.776 175.776 175.771 0.005 RESID 97 (R): CA 56.230 56.230 55.618 0.612 RESID 97 (R): CB 31.030 31.030 29.527 1.503 RESID 98 (S): N 118.439 118.439 122.331 -3.892 RESID 98 (S): HA 4.736 4.736 5.000 -0.264 RESID 98 (S): CA 56.614 56.614 55.860 0.754 RESID 98 (S): CB 63.622 63.622 63.908 -0.286 RESID 98 (S): H 8.250 8.250 8.313 -0.063 RESID 99 (P): HA 4.394 4.394 4.499 -0.105 RESID 99 (P): C 176.879 176.879 176.828 0.051 RESID 99 (P): CA 63.697 63.697 64.178 -0.481 RESID 99 (P): CB 32.046 32.046 32.320 -0.274 RESID 100 (E): N 120.297 120.297 116.057 4.240 RESID 100 (E): HA 4.299 4.299 4.520 -0.221 RESID 100 (E): C 176.576 176.576 175.844 0.732 RESID 100 (E): CA 56.467 56.467 55.969 0.498 RESID 100 (E): CB 29.944 29.944 31.471 -1.527 RESID 100 (E): H 8.391 8.391 7.954 0.437 RESID 101 (T): N 114.144 114.144 115.438 -1.294 RESID 101 (T): HA 4.280 4.280 4.561 -0.281 RESID 101 (T): C 174.515 174.515 174.029 0.486 RESID 101 (T): CA 61.975 61.975 61.788 0.187 RESID 101 (T): CB 69.817 69.817 67.028 2.789 RESID 101 (T): H 7.946 7.946 8.437 -0.491 RESID 102 (H): N 120.429 120.429 123.108 -2.679 RESID 102 (H): HA 4.750 4.750 4.543 0.207 RESID 102 (H): C 174.764 174.764 175.418 -0.654 RESID 102 (H): CA 55.685 55.685 55.880 -0.195 RESID 102 (H): CB 29.245 29.245 30.854 -1.609 RESID 102 (H): H 8.459 8.459 7.961 0.498 RESID 103 (T): N 114.319 114.319 120.166 -5.847 RESID 103 (T): HA 4.345 4.345 4.353 -0.008 RESID 103 (T): C 175.087 175.087 174.317 0.770 RESID 103 (T): CA 61.976 61.976 62.952 -0.976 RESID 103 (T): CB 69.831 69.831 68.748 1.083 RESID 103 (T): H 8.068 8.068 8.723 -0.655 RESID 104 (G): N 111.143 111.143 114.656 -3.513 RESID 104 (G): C 174.757 174.757 173.695 1.062 RESID 104 (G): CA 45.602 45.602 45.805 -0.203 RESID 104 (G): H 8.389 8.389 8.706 -0.317 RESID 105 (G): N 108.642 108.642 108.187 0.455 RESID 105 (G): C 174.892 174.892 173.394 1.498 RESID 105 (G): CA 45.602 45.602 45.161 0.441 RESID 105 (G): H 8.272 8.272 8.143 0.129 RESID 106 (G): N 108.820 108.820 108.317 0.503 RESID 106 (G): C 174.886 174.886 174.940 -0.054 RESID 106 (G): CA 45.602 45.602 45.577 0.025 RESID 106 (G): H 8.359 8.359 10.148 -1.789 RESID 107 (G): N 108.550 108.550 107.877 0.673 RESID 107 (G): C 174.886 174.886 174.926 -0.040 RESID 107 (G): CA 45.602 45.602 44.513 1.089 RESID 107 (G): H 8.338 8.338 8.355 -0.017 RESID 108 (G): N 108.519 108.519 107.544 0.975 RESID 108 (G): C 175.411 175.411 175.002 0.409 RESID 108 (G): CA 45.807 45.807 44.361 1.446 RESID 108 (G): H 8.336 8.336 8.136 0.200 RESID 109 (I): N 120.914 120.914 121.827 -0.913 RESID 109 (I): HA 3.976 3.976 3.882 0.094 RESID 109 (I): C 176.019 176.019 176.569 -0.550 RESID 109 (I): CA 62.927 62.927 63.638 -0.711 RESID 109 (I): CB 38.073 38.073 38.502 -0.429 RESID 109 (I): H 8.233 8.233 7.817 0.416 RESID 110 (D): N 121.149 121.149 118.073 3.076 RESID 110 (D): HA 4.252 4.252 4.640 -0.388 RESID 110 (D): C 177.648 177.648 178.718 -1.070 RESID 110 (D): CA 56.801 56.801 57.234 -0.433 RESID 110 (D): CB 40.181 40.181 40.696 -0.515 RESID 110 (D): H 8.369 8.369 8.790 -0.421 RESID 111 (R): N 119.198 119.198 120.581 -1.383 RESID 111 (R): HA 3.989 3.989 4.321 -0.332 RESID 111 (R): C 177.502 177.502 178.972 -1.470 RESID 111 (R): CA 58.720 58.720 58.120 0.600 RESID 111 (R): CB 30.103 30.103 30.118 -0.015 RESID 111 (R): H 7.835 7.835 7.638 0.197 RESID 112 (L): N 118.935 118.935 120.973 -2.038 RESID 112 (L): HA 4.003 4.003 4.172 -0.169 RESID 112 (L): C 178.356 178.356 178.829 -0.473 RESID 112 (L): CA 58.235 58.235 57.965 0.270 RESID 112 (L): CB 41.743 41.743 41.411 0.332 RESID 112 (L): H 7.783 7.783 8.602 -0.819 RESID 113 (F): N 116.117 116.117 119.507 -3.390 RESID 113 (F): HA 4.084 4.084 4.242 -0.158 RESID 113 (F): C 177.092 177.092 177.122 -0.030 RESID 113 (F): CA 62.392 62.392 60.815 1.577 RESID 113 (F): CB 38.891 38.891 38.944 -0.053 RESID 113 (F): H 8.072 8.072 8.619 -0.547 RESID 114 (L): N 118.710 118.710 120.671 -1.961 RESID 114 (L): HA 4.001 4.001 3.716 0.285 RESID 114 (L): C 178.210 178.210 178.406 -0.196 RESID 114 (L): CA 58.509 58.509 58.401 0.107 RESID 114 (L): CB 41.784 41.784 41.571 0.213 RESID 114 (L): H 7.881 7.881 7.597 0.284 RESID 115 (W): N 117.801 117.801 121.020 -3.219 RESID 115 (W): HA 4.282 4.282 4.437 -0.155 RESID 115 (W): C 178.536 178.536 178.616 -0.080 RESID 115 (W): CA 60.744 60.744 60.626 0.118 RESID 115 (W): CB 29.125 29.125 30.129 -1.004 RESID 115 (W): H 7.925 7.925 7.635 0.290 RESID 116 (I): N 118.212 118.212 119.888 -1.676 RESID 116 (I): HA 3.694 3.694 3.690 0.004 RESID 116 (I): C 177.423 177.423 177.731 -0.308 RESID 116 (I): CA 65.987 65.987 65.227 0.760 RESID 116 (I): CB 38.151 38.151 37.800 0.351 RESID 116 (I): H 8.355 8.355 8.884 -0.529 RESID 117 (F): N 119.509 119.509 119.298 0.211 RESID 117 (F): HA 4.094 4.094 4.166 -0.072 RESID 117 (F): C 177.389 177.389 177.058 0.331 RESID 117 (F): CA 61.945 61.945 61.460 0.485 RESID 117 (F): CB 38.939 38.939 39.004 -0.065 RESID 117 (F): H 8.419 8.419 7.470 0.949 RESID 118 (V): N 118.927 118.927 119.209 -0.282 RESID 118 (V): HA 3.510 3.510 3.366 0.144 RESID 118 (V): C 177.452 177.452 177.940 -0.488 RESID 118 (V): CA 67.440 67.440 66.569 0.871 RESID 118 (V): CB 31.462 31.462 31.339 0.123 RESID 118 (V): H 8.509 8.509 7.465 1.044 RESID 119 (F): N 118.638 118.638 119.651 -1.013 RESID 119 (F): HA 4.040 4.040 3.983 0.057 RESID 119 (F): C 177.403 177.403 177.284 0.119 RESID 119 (F): CA 62.603 62.603 62.143 0.460 RESID 119 (F): CB 39.145 39.145 39.003 0.142 RESID 119 (F): H 8.477 8.477 8.032 0.445 RESID 120 (V): N 118.660 118.660 118.952 -0.292 RESID 120 (V): HA 3.467 3.467 3.625 -0.158 RESID 120 (V): C 177.851 177.851 177.549 0.302 RESID 120 (V): CA 67.436 67.436 65.182 2.254 RESID 120 (V): CB 31.659 31.659 31.614 0.045 RESID 120 (V): H 8.705 8.705 7.544 1.161 RESID 121 (C): N 117.055 117.055 118.797 -1.742 RESID 121 (C): HA 3.902 3.902 3.980 -0.078 RESID 121 (C): C 177.629 177.629 176.442 1.187 RESID 121 (C): CA 64.339 64.339 62.355 1.984 RESID 121 (C): CB 26.789 26.789 26.873 -0.084 RESID 121 (C): H 7.981 7.981 8.326 -0.345 RESID 122 (V): N 120.422 120.422 121.548 -1.126 RESID 122 (V): HA 3.479 3.479 3.594 -0.115 RESID 122 (V): C 176.923 176.923 178.476 -1.553 RESID 122 (V): CA 67.261 67.261 67.449 -0.188 RESID 122 (V): CB 32.126 32.126 31.205 0.921 RESID 122 (V): H 8.487 8.487 7.882 0.605 RESID 123 (F): N 117.927 117.927 118.935 -1.008 RESID 123 (F): HA 4.034 4.034 4.243 -0.209 RESID 123 (F): C 178.151 178.151 177.048 1.103 RESID 123 (F): CA 62.094 62.094 60.825 1.269 RESID 123 (F): CB 38.637 38.637 38.885 -0.248 RESID 123 (F): H 8.630 8.630 7.816 0.814 RESID 124 (G): N 106.539 106.539 107.446 -0.907 RESID 124 (G): C 174.290 174.290 175.478 -1.188 RESID 124 (G): CA 47.551 47.551 47.262 0.289 RESID 124 (G): H 8.689 8.689 7.815 0.874 RESID 125 (T): N 117.059 117.059 116.501 0.558 RESID 125 (T): HA 3.649 3.649 3.913 -0.265 RESID 125 (T): C 176.231 176.231 176.559 -0.328 RESID 125 (T): CA 67.989 67.989 65.608 2.381 RESID 125 (T): H 7.553 7.553 8.143 -0.590 RESID 126 (I): N 119.538 119.538 121.238 -1.700 RESID 126 (I): HA 3.648 3.648 3.642 0.006 RESID 126 (I): C 177.976 177.976 178.170 -0.194 RESID 126 (I): CA 65.715 65.715 63.574 2.141 RESID 126 (I): CB 37.830 37.830 36.740 1.090 RESID 126 (I): H 8.003 8.003 7.415 0.588 RESID 127 (G): N 105.404 105.404 106.138 -0.734 RESID 127 (G): C 174.597 174.597 176.114 -1.517 RESID 127 (G): CA 47.569 47.569 46.861 0.708 RESID 127 (G): H 8.438 8.438 7.693 0.745 RESID 128 (M): N 117.893 117.893 120.338 -2.445 RESID 128 (M): HA 4.153 4.153 4.119 0.034 RESID 128 (M): C 177.815 177.815 178.586 -0.771 RESID 128 (M): CA 58.198 58.198 56.891 1.307 RESID 128 (M): CB 32.113 32.113 31.456 0.657 RESID 128 (M): H 7.821 7.821 7.487 0.334 RESID 129 (F): N 116.018 116.018 118.205 -2.187 RESID 129 (F): HA 4.134 4.134 4.327 -0.193 RESID 129 (F): C 175.863 175.863 176.526 -0.663 RESID 129 (F): CA 59.815 59.815 60.133 -0.318 RESID 129 (F): CB 39.090 39.090 38.851 0.239 RESID 129 (F): H 7.797 7.797 7.602 0.195 RESID 130 (L): N 115.806 115.806 117.395 -1.589 RESID 130 (L): HA 4.338 4.338 4.146 0.192 RESID 130 (L): C 177.219 177.219 177.430 -0.211 RESID 130 (L): CA 55.467 55.467 55.153 0.314 RESID 130 (L): CB 42.424 42.424 42.379 0.045 RESID 130 (L): H 7.745 7.745 7.572 0.172 RESID 131 (Q): N 118.630 118.630 119.491 -0.861 RESID 131 (Q): HA 4.104 4.104 4.112 -0.008 RESID 131 (Q): CA 60.319 60.319 58.229 2.090 RESID 131 (Q): CB 26.821 26.821 27.159 -0.338 RESID 131 (Q): H 7.808 7.808 7.406 0.402 RESID 132 (P): HA 4.373 4.373 4.350 0.023 RESID 132 (P): C 177.739 177.739 177.008 0.731 RESID 132 (P): CA 65.383 65.383 62.465 2.918 RESID 132 (P): CB 31.526 31.526 32.269 -0.743 RESID 133 (L): N 115.632 115.632 118.040 -2.408 RESID 133 (L): HA 4.064 4.064 4.152 -0.088 RESID 133 (L): C 176.918 176.918 176.509 0.409 RESID 133 (L): CA 56.401 56.401 56.655 -0.254 RESID 133 (L): CB 41.989 41.989 42.144 -0.155 RESID 133 (L): H 7.689 7.689 8.247 -0.558 RESID 134 (F): N 114.807 114.807 115.076 -0.269 RESID 134 (F): HA 4.529 4.529 4.606 -0.077 RESID 134 (F): C 175.245 175.245 174.109 1.136 RESID 134 (F): CA 57.738 57.738 57.081 0.657 RESID 134 (F): CB 39.609 39.609 40.158 -0.549 RESID 134 (F): H 7.679 7.679 7.334 0.345 RESID 135 (Q): N 118.318 118.318 118.018 0.300 RESID 135 (Q): HA 4.315 4.315 4.112 0.203 RESID 135 (Q): C 175.361 175.361 176.283 -0.922 RESID 135 (Q): CA 56.107 56.107 57.619 -1.512 RESID 135 (Q): CB 29.866 29.866 29.003 0.863 RESID 135 (Q): H 7.651 7.651 8.793 -1.142 RESID 136 (E): N 120.684 120.684 120.539 0.145 RESID 136 (E): HA 4.311 4.311 4.365 -0.054 RESID 136 (E): C 175.153 175.153 175.699 -0.546 RESID 136 (E): CA 56.475 56.475 55.265 1.210 RESID 136 (E): CB 30.232 30.232 27.601 2.631 RESID 136 (E): H 8.109 8.109 8.524 -0.415 N HA C CA CB H RESID 4 (E): -2.444 -0.288 1.595 1.172 0.570 -0.232 RESID 5 (E): 0.601 0.246 1.146 -0.269 1.502 -0.487 RESID 6 (E): -2.140 -0.213 ----- 0.734 0.089 -0.546 RESID 7 (P): ----- -0.169 0.245 0.235 -0.150 ----- RESID 8 (L): 0.415 -0.301 -0.051 1.187 -0.082 0.314 RESID 9 (F): -0.998 -0.032 0.767 0.776 -0.090 0.380 RESID 10 (Y): -1.465 0.101 0.213 -1.072 -0.256 0.351 RESID 11 (T): 0.983 -0.157 -0.740 1.416 0.131 -0.226 RESID 12 (I): -0.259 -0.031 -1.662 -0.404 0.257 0.308 RESID 13 (N): -2.701 0.018 -1.124 -0.052 1.397 0.180 RESID 14 (L): -4.243 -0.080 -0.337 -0.891 -0.933 0.020 RESID 15 (I): -1.709 -0.315 ----- 3.122 0.774 0.925 RESID 17 (P): ----- -0.331 -1.587 0.938 -0.018 ----- RESID 18 (C): -5.078 -0.294 0.583 1.226 -0.247 -0.370 RESID 19 (V): 2.405 -0.151 -0.140 0.404 0.460 0.691 RESID 20 (L): 1.401 0.169 -1.071 0.294 0.073 0.872 RESID 21 (I): -2.144 0.054 -1.459 -0.438 -0.140 -0.130 RESID 22 (T): -0.230 -0.319 -0.483 0.418 -0.167 0.187 RESID 23 (S): -1.195 -0.065 -1.065 2.353 -0.045 0.362 RESID 24 (L): -0.411 -0.040 -1.019 -0.401 0.147 -0.061 RESID 25 (A): 0.024 -0.040 -1.178 1.135 0.076 0.339 RESID 26 (I): -4.126 0.114 0.241 0.364 -0.539 0.474 RESID 27 (L): -1.579 0.010 -0.958 0.478 -0.087 -0.445 RESID 28 (V): -4.103 -0.316 0.314 0.301 0.122 0.398 RESID 29 (F): -2.114 -0.138 -0.677 1.168 0.672 0.160 RESID 30 (Y): -1.893 -0.234 -0.770 -0.888 -0.449 -0.131 RESID 31 (L): -0.062 -0.413 ----- 1.836 -1.072 -0.137 RESID 32 (P): ----- ----- -0.106 ----- ----- ----- RESID 33 (S): -3.943 -0.197 -1.167 2.027 ----- 0.368 RESID 34 (D): -2.374 -0.097 0.132 -1.171 0.577 -0.779 RESID 35 (C): -3.175 -0.459 -0.741 2.706 0.526 0.014 RESID 36 (G): 0.704 ----- -0.787 0.716 ----- 0.515 RESID 37 (E): 1.614 0.061 -1.206 -0.546 -0.127 -0.303 RESID 38 (K): 5.165 0.118 -0.998 -0.974 0.014 -0.272 RESID 39 (M): -0.213 -0.099 0.264 -0.856 0.083 0.084 RESID 40 (T): 1.402 -0.314 -0.836 1.375 ----- 0.608 RESID 41 (L): -2.659 -0.032 -0.326 -0.328 ----- 0.357 RESID 42 (C): -0.264 -0.085 -0.825 1.167 -0.673 0.270 RESID 43 (I): -2.812 -0.056 -0.309 -0.050 0.170 0.534 RESID 44 (S): -0.482 -0.149 -0.284 1.100 -0.117 0.015 RESID 45 (V): -1.570 -0.247 -0.692 0.171 0.192 0.123 RESID 46 (L): -1.124 -0.121 1.456 0.284 0.017 0.538 RESID 47 (L): 1.611 0.130 -0.586 0.299 0.413 0.645 RESID 48 (A): 0.306 -0.085 -0.587 0.705 0.006 0.121 RESID 49 (L): -3.381 -0.286 -0.779 0.382 0.088 0.802 RESID 50 (T): -0.471 -0.236 -0.684 1.537 ----- 0.458 RESID 51 (V): -1.085 -0.118 -0.600 1.034 0.392 0.571 RESID 52 (F): -0.090 -0.107 -1.074 -0.418 1.028 0.893 RESID 53 (L): -2.809 -0.059 0.255 -0.451 0.163 0.742 RESID 54 (L): 0.431 0.023 0.367 0.175 0.197 0.653 RESID 55 (L): -1.694 0.152 -0.206 -1.125 -0.233 0.565 RESID 56 (I): -0.366 -0.342 -0.858 -0.159 -0.268 0.313 RESID 57 (S): 0.264 -0.028 -0.557 -0.109 0.088 -0.560 RESID 58 (K): -1.599 -0.052 -0.067 -1.407 -1.997 0.088 RESID 59 (I): -2.286 -0.198 0.700 2.030 -3.118 0.200 RESID 60 (V): -4.870 -0.109 ----- 0.586 -0.083 -0.580 RESID 61 (P): ----- 0.052 ----- 0.176 0.174 ----- RESID 62 (P): ----- 0.147 -0.396 -1.375 0.441 ----- RESID 63 (T): 1.128 0.476 -0.438 -2.541 1.486 -0.239 RESID 64 (S): -0.134 0.004 0.627 0.686 -0.833 0.663 RESID 65 (S): -4.975 -0.022 -0.198 -1.163 0.165 -0.695 RESID 66 (D): -1.257 -0.156 0.054 -0.438 -0.695 -0.606 RESID 67 (S): -0.346 -0.395 ----- 0.574 0.019 0.031 RESID 68 (P): ----- -0.053 -0.069 0.555 -0.807 ----- RESID 69 (S): -2.388 -0.027 -1.331 -1.069 0.488 -0.529 RESID 70 (V): -2.949 -0.131 0.030 1.850 1.169 0.272 RESID 71 (G): -0.188 ----- -0.306 0.545 ----- 0.254 RESID 72 (E): -1.709 0.149 0.345 0.986 0.067 -0.286 RESID 73 (Y): -2.517 -0.194 2.138 1.172 0.502 -0.283 RESID 74 (L): 1.736 0.174 -0.480 1.521 0.844 1.111 RESID 75 (M): -0.690 0.216 -0.670 -0.577 -0.213 0.269 RESID 76 (F): 1.732 -0.159 -0.526 1.156 1.260 0.797 RESID 77 (T): -1.609 -0.102 -0.158 1.124 -0.447 0.525 RESID 78 (M): -1.027 -0.165 0.957 0.330 0.184 -0.156 RESID 79 (V): 1.557 -0.296 -1.718 0.522 0.182 0.592 RESID 80 (L): -0.392 -0.245 0.817 -0.001 -0.025 0.170 RESID 81 (V): 1.065 -0.209 -0.421 0.209 0.352 0.594 RESID 82 (T): 1.063 -0.277 -0.145 1.570 -0.234 0.193 RESID 83 (F): -1.234 -0.313 0.319 0.038 -0.197 1.212 RESID 84 (S): 1.867 -0.084 -0.661 1.131 -0.475 -0.019 RESID 85 (I): 0.902 -0.109 0.322 1.649 0.942 -0.167 RESID 86 (V): -2.433 0.005 -0.265 -0.056 -0.064 0.626 RESID 87 (T): 4.000 -0.210 -0.335 1.435 ----- 0.441 RESID 88 (S): -2.666 -0.215 -1.778 0.725 -0.334 -0.076 RESID 89 (V): 0.511 -0.377 ----- 2.062 ----- 0.276 RESID 90 (C): -1.423 0.088 -0.917 -0.411 -0.543 0.039 RESID 91 (V): -3.653 -0.117 -1.590 -2.453 0.058 0.544 RESID 92 (L): -0.129 0.216 -0.919 -2.055 -0.502 0.401 RESID 93 (N): 1.048 -0.214 1.432 0.697 0.766 -0.034 RESID 94 (V): -2.195 -0.283 0.104 0.675 -0.957 -0.558 RESID 95 (H): -4.515 -0.050 0.214 0.112 -0.272 -0.422 RESID 96 (H): -0.761 -0.128 ----- -0.144 -0.166 -0.273 RESID 97 (R): ----- -0.172 0.005 0.612 1.503 ----- RESID 98 (S): -3.892 -0.264 ----- 0.754 -0.286 -0.063 RESID 99 (P): ----- -0.105 0.051 -0.481 -0.274 ----- RESID 100 (E): 4.240 -0.221 0.732 0.498 -1.527 0.437 RESID 101 (T): -1.294 -0.281 0.486 0.187 2.789 -0.491 RESID 102 (H): -2.679 0.207 -0.654 -0.195 -1.609 0.498 RESID 103 (T): -5.847 -0.008 0.770 -0.976 1.083 -0.655 RESID 104 (G): -3.513 ----- 1.062 -0.203 ----- -0.317 RESID 105 (G): 0.455 ----- 1.498 0.441 ----- 0.129 RESID 106 (G): 0.503 ----- -0.054 0.025 ----- -1.789 RESID 107 (G): 0.673 ----- -0.040 1.089 ----- -0.017 RESID 108 (G): 0.975 ----- 0.409 1.446 ----- 0.200 RESID 109 (I): -0.913 0.094 -0.550 -0.711 -0.429 0.416 RESID 110 (D): 3.076 -0.388 -1.070 -0.433 -0.515 -0.421 RESID 111 (R): -1.383 -0.332 -1.470 0.600 -0.015 0.197 RESID 112 (L): -2.038 -0.169 -0.473 0.270 0.332 -0.819 RESID 113 (F): -3.390 -0.158 -0.030 1.577 -0.053 -0.547 RESID 114 (L): -1.961 0.285 -0.196 0.107 0.213 0.284 RESID 115 (W): -3.219 -0.155 -0.080 0.118 -1.004 0.290 RESID 116 (I): -1.676 0.004 -0.308 0.760 0.351 -0.529 RESID 117 (F): 0.211 -0.072 0.331 0.485 -0.065 0.949 RESID 118 (V): -0.282 0.144 -0.488 0.871 0.123 1.044 RESID 119 (F): -1.013 0.057 0.119 0.460 0.142 0.445 RESID 120 (V): -0.292 -0.158 0.302 2.254 0.045 1.161 RESID 121 (C): -1.742 -0.078 1.187 1.984 -0.084 -0.345 RESID 122 (V): -1.126 -0.115 -1.553 -0.188 0.921 0.605 RESID 123 (F): -1.008 -0.209 1.103 1.269 -0.248 0.814 RESID 124 (G): -0.907 ----- -1.188 0.289 ----- 0.874 RESID 125 (T): 0.558 -0.265 -0.328 2.381 ----- -0.590 RESID 126 (I): -1.700 0.006 -0.194 2.141 1.090 0.588 RESID 127 (G): -0.734 ----- -1.517 0.708 ----- 0.745 RESID 128 (M): -2.445 0.034 -0.771 1.307 0.657 0.334 RESID 129 (F): -2.187 -0.193 -0.663 -0.318 0.239 0.195 RESID 130 (L): -1.589 0.192 -0.211 0.314 0.045 0.172 RESID 131 (Q): -0.861 -0.008 ----- 2.090 -0.338 0.402 RESID 132 (P): ----- 0.023 0.731 2.918 -0.743 ----- RESID 133 (L): -2.408 -0.088 0.409 -0.254 -0.155 -0.558 RESID 134 (F): -0.269 -0.077 1.136 0.657 -0.549 0.345 RESID 135 (Q): 0.300 0.203 -0.922 -1.512 0.863 -1.142 RESID 136 (E): 0.145 -0.054 -0.546 1.210 2.631 -0.415 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 124 Average Difference: 0.962 +/- 1.945 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 133 Average Difference: 0.086 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 123 Average Difference: 0.220 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 132 Average Difference: -0.450 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 116 Average Difference: -0.045 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 124 Average Difference: -0.142 +/- 0.511 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 124.192 0.464 RESID 3 (A): HA 4.206 4.206 4.643 -0.437 RESID 3 (A): C 178.133 178.133 176.748 1.385 RESID 3 (A): CA 53.685 53.685 51.807 1.878 RESID 3 (A): CB 19.083 19.083 20.882 -1.799 RESID 3 (A): H 8.402 8.402 8.095 0.307 RESID 4 (E): N 117.439 117.439 120.186 -2.747 RESID 4 (E): HA 4.129 4.129 4.431 -0.302 RESID 4 (E): C 176.534 176.534 175.987 0.547 RESID 4 (E): CA 57.424 57.424 56.733 0.691 RESID 4 (E): CB 29.884 29.884 30.340 -0.456 RESID 4 (E): H 8.219 8.219 8.803 -0.584 RESID 5 (E): N 118.815 118.815 118.629 0.186 RESID 5 (E): HA 4.211 4.211 4.451 -0.240 RESID 5 (E): C 176.604 176.604 176.694 -0.090 RESID 5 (E): CA 56.951 56.951 55.852 1.099 RESID 5 (E): CB 29.962 29.962 28.303 1.659 RESID 5 (E): H 7.992 7.992 8.466 -0.474 RESID 6 (E): N 121.446 121.446 122.882 -1.436 RESID 6 (E): HA 4.184 4.184 4.271 -0.087 RESID 6 (E): CA 57.421 57.421 60.459 -3.038 RESID 6 (E): CB 28.983 28.983 28.332 0.650 RESID 6 (E): H 8.148 8.148 8.636 -0.488 RESID 7 (P): HA 4.263 4.263 4.398 -0.135 RESID 7 (P): C 178.717 178.717 178.357 0.360 RESID 7 (P): CA 65.529 65.529 65.064 0.465 RESID 7 (P): CB 31.323 31.323 31.255 0.068 RESID 8 (L): N 119.642 119.642 117.369 2.273 RESID 8 (L): HA 3.952 3.952 4.362 -0.410 RESID 8 (L): C 177.905 177.905 177.897 0.008 RESID 8 (L): CA 57.931 57.931 56.149 1.782 RESID 8 (L): CB 41.773 41.773 40.987 0.786 RESID 8 (L): H 8.222 8.222 8.110 0.112 RESID 9 (F): N 118.625 118.625 118.825 -0.200 RESID 9 (F): HA 4.172 4.172 4.284 -0.112 RESID 9 (F): C 177.620 177.620 177.374 0.246 RESID 9 (F): CA 61.072 61.072 60.173 0.899 RESID 9 (F): CB 38.838 38.838 39.150 -0.312 RESID 9 (F): H 8.071 8.071 7.619 0.452 RESID 10 (Y): N 117.829 117.829 119.877 -2.048 RESID 10 (Y): HA 4.190 4.190 4.258 -0.068 RESID 10 (Y): C 177.743 177.743 177.587 0.156 RESID 10 (Y): CA 61.209 61.209 62.323 -1.114 RESID 10 (Y): CB 38.715 38.715 38.765 -0.050 RESID 10 (Y): H 8.204 8.204 7.528 0.676 RESID 11 (T): N 115.545 115.545 114.277 1.268 RESID 11 (T): HA 3.875 3.875 4.001 -0.126 RESID 11 (T): C 175.937 175.937 176.533 -0.596 RESID 11 (T): CA 67.187 67.187 65.955 1.232 RESID 11 (T): CB 68.579 68.579 68.599 -0.020 RESID 11 (T): H 7.934 7.934 7.713 0.221 RESID 12 (I): N 120.096 120.096 120.524 -0.428 RESID 12 (I): HA 3.682 3.682 3.703 -0.021 RESID 12 (I): C 175.863 175.863 177.622 -1.759 RESID 12 (I): CA 64.821 64.821 65.192 -0.371 RESID 12 (I): CB 37.956 37.956 37.823 0.133 RESID 12 (I): H 8.172 8.172 7.489 0.683 RESID 13 (N): N 114.444 114.444 117.588 -3.144 RESID 13 (N): HA 4.393 4.393 4.577 -0.184 RESID 13 (N): C 174.880 174.880 176.357 -1.477 RESID 13 (N): CA 55.257 55.257 55.567 -0.310 RESID 13 (N): CB 39.546 39.546 38.296 1.250 RESID 13 (N): H 7.731 7.731 7.768 -0.037 RESID 14 (L): N 115.306 115.306 118.791 -3.485 RESID 14 (L): HA 4.346 4.346 4.253 0.093 RESID 14 (L): C 177.427 177.427 177.702 -0.275 RESID 14 (L): CA 56.370 56.370 56.386 -0.016 RESID 14 (L): CB 41.766 41.766 42.549 -0.783 RESID 14 (L): H 7.381 7.381 7.401 -0.020 RESID 15 (I): N 117.935 117.935 120.049 -2.114 RESID 15 (I): HA 3.598 3.598 3.770 -0.172 RESID 15 (I): CA 65.452 65.452 61.919 3.533 RESID 15 (I): CB 37.681 37.681 36.849 0.832 RESID 15 (I): H 8.135 8.135 7.466 0.669 RESID 17 (P): HA 4.046 4.046 4.330 -0.284 RESID 17 (P): C 177.518 177.518 178.602 -1.084 RESID 17 (P): CA 66.645 66.645 65.636 1.009 RESID 17 (P): CB 30.966 30.966 30.828 0.138 RESID 18 (C): N 113.411 113.411 118.448 -5.037 RESID 18 (C): HA 3.951 3.951 3.997 -0.046 RESID 18 (C): C 177.617 177.617 176.742 0.875 RESID 18 (C): CA 64.488 64.488 62.684 1.804 RESID 18 (C): CB 26.768 26.768 26.807 -0.039 RESID 18 (C): H 7.338 7.338 7.505 -0.167 RESID 19 (V): N 121.720 121.720 120.223 1.497 RESID 19 (V): HA 3.521 3.521 3.609 -0.088 RESID 19 (V): C 178.069 178.069 178.179 -0.110 RESID 19 (V): CA 67.065 67.065 66.961 0.104 RESID 19 (V): CB 31.752 31.752 31.317 0.435 RESID 19 (V): H 8.587 8.587 7.670 0.917 RESID 20 (L): N 121.731 121.731 121.125 0.606 RESID 20 (L): HA 4.021 4.021 3.951 0.070 RESID 20 (L): C 177.989 177.989 179.120 -1.131 RESID 20 (L): CA 58.649 58.649 58.366 0.283 RESID 20 (L): CB 41.934 41.934 41.904 0.030 RESID 20 (L): H 8.344 8.344 7.408 0.936 RESID 21 (I): N 117.403 117.403 118.254 -0.851 RESID 21 (I): HA 3.669 3.669 3.481 0.188 RESID 21 (I): C 176.947 176.947 177.967 -1.020 RESID 21 (I): CA 65.356 65.356 65.776 -0.420 RESID 21 (I): CB 37.918 37.918 37.622 0.296 RESID 21 (I): H 8.371 8.371 8.516 -0.145 RESID 22 (T): N 115.544 115.544 115.706 -0.162 RESID 22 (T): HA 3.681 3.681 3.992 -0.311 RESID 22 (T): C 176.073 176.073 177.104 -1.031 RESID 22 (T): CA 68.152 68.152 67.251 0.901 RESID 22 (T): CB 68.428 68.428 68.451 -0.023 RESID 22 (T): H 7.829 7.829 7.530 0.299 RESID 23 (S): N 116.192 116.192 118.440 -2.248 RESID 23 (S): HA 4.023 4.023 4.034 -0.011 RESID 23 (S): C 175.279 175.279 176.565 -1.286 RESID 23 (S): CA 63.884 63.884 61.314 2.570 RESID 23 (S): CB 62.971 62.971 62.796 0.175 RESID 23 (S): H 8.069 8.069 7.780 0.289 RESID 24 (L): N 120.855 120.855 121.618 -0.763 RESID 24 (L): HA 3.981 3.981 3.980 0.001 RESID 24 (L): C 177.542 177.542 178.286 -0.744 RESID 24 (L): CA 58.036 58.036 58.470 -0.434 RESID 24 (L): CB 41.941 41.941 41.664 0.277 RESID 24 (L): H 7.858 7.858 7.985 -0.127 RESID 25 (A): N 119.507 119.507 121.054 -1.547 RESID 25 (A): HA 3.940 3.940 4.161 -0.221 RESID 25 (A): C 177.915 177.915 180.046 -2.131 RESID 25 (A): CA 55.612 55.612 55.243 0.369 RESID 25 (A): CB 18.251 18.251 18.072 0.179 RESID 25 (A): H 8.141 8.141 7.685 0.456 RESID 26 (I): N 115.689 115.689 119.694 -4.005 RESID 26 (I): HA 3.798 3.798 3.918 -0.120 RESID 26 (I): C 177.729 177.729 177.982 -0.253 RESID 26 (I): CA 65.340 65.340 64.827 0.513 RESID 26 (I): CB 37.830 37.830 38.054 -0.224 RESID 26 (I): H 8.012 8.012 7.293 0.719 RESID 27 (L): N 118.567 118.567 120.112 -1.545 RESID 27 (L): HA 4.006 4.006 3.953 0.053 RESID 27 (L): C 178.364 178.364 179.375 -1.011 RESID 27 (L): CA 58.737 58.737 58.339 0.398 RESID 27 (L): CB 41.837 41.837 41.391 0.446 RESID 27 (L): H 8.045 8.045 8.539 -0.494 RESID 28 (V): N 113.720 113.720 118.797 -5.077 RESID 28 (V): HA 3.575 3.575 3.766 -0.191 RESID 28 (V): C 177.809 177.809 178.208 -0.399 RESID 28 (V): CA 66.013 66.013 66.109 -0.096 RESID 28 (V): CB 32.050 32.050 31.470 0.580 RESID 28 (V): H 8.008 8.008 7.653 0.355 RESID 29 (F): N 115.458 115.458 118.311 -2.853 RESID 29 (F): HA 4.209 4.209 4.241 -0.032 RESID 29 (F): C 176.366 176.366 177.412 -1.046 RESID 29 (F): CA 60.858 60.858 61.426 -0.568 RESID 29 (F): CB 39.597 39.597 39.071 0.526 RESID 29 (F): H 7.915 7.915 7.811 0.104 RESID 30 (Y): N 115.649 115.649 116.519 -0.870 RESID 30 (Y): HA 4.241 4.241 4.501 -0.260 RESID 30 (Y): C 175.388 175.388 176.224 -0.836 RESID 30 (Y): CA 59.386 59.386 60.540 -1.154 RESID 30 (Y): CB 39.640 39.640 39.801 -0.161 RESID 30 (Y): H 8.002 8.002 7.826 0.176 RESID 31 (L): N 121.144 121.144 120.886 0.258 RESID 31 (L): HA 4.448 4.448 4.875 -0.427 RESID 31 (L): CA 54.149 54.149 52.345 1.804 RESID 31 (L): CB 42.336 42.336 42.865 -0.530 RESID 31 (L): H 7.514 7.514 7.880 -0.366 RESID 32 (P): C 176.530 176.530 176.604 -0.074 RESID 33 (S): N 115.448 115.448 118.932 -3.484 RESID 33 (S): HA 4.317 4.317 4.539 -0.222 RESID 33 (S): C 174.174 174.174 174.766 -0.592 RESID 33 (S): CA 59.954 59.954 57.599 2.355 RESID 33 (S): H 8.370 8.370 8.139 0.231 RESID 34 (D): N 119.694 119.694 124.865 -5.171 RESID 34 (D): HA 4.585 4.585 4.908 -0.323 RESID 34 (D): C 175.971 175.971 175.849 0.122 RESID 34 (D): CA 54.442 54.442 54.586 -0.143 RESID 34 (D): CB 41.240 41.240 40.514 0.726 RESID 34 (D): H 8.209 8.209 8.636 -0.427 RESID 35 (C): N 114.872 114.872 118.380 -3.508 RESID 35 (C): HA 4.203 4.203 4.616 -0.413 RESID 35 (C): C 175.147 175.147 175.007 0.140 RESID 35 (C): CA 61.121 61.121 58.321 2.800 RESID 35 (C): CB 27.886 27.886 28.461 -0.575 RESID 35 (C): H 7.750 7.750 7.784 -0.034 RESID 36 (G): N 110.059 110.059 109.694 0.365 RESID 36 (G): C 174.391 174.391 175.668 -1.277 RESID 36 (G): CA 46.287 46.287 45.724 0.563 RESID 36 (G): H 8.357 8.357 8.323 0.034 RESID 37 (E): N 121.785 121.785 119.704 2.081 RESID 37 (E): HA 4.066 4.066 4.042 0.024 RESID 37 (E): C 176.536 176.536 177.942 -1.406 RESID 37 (E): CA 58.526 58.526 58.596 -0.070 RESID 37 (E): CB 29.730 29.730 29.630 0.100 RESID 37 (E): H 8.359 8.359 8.729 -0.370 RESID 38 (K): N 123.927 123.927 119.456 4.471 RESID 38 (K): HA 4.123 4.123 3.976 0.147 RESID 38 (K): C 177.544 177.544 179.261 -1.717 RESID 38 (K): CA 58.569 58.569 59.281 -0.712 RESID 38 (K): CB 31.677 31.677 31.782 -0.105 RESID 38 (K): H 8.226 8.226 8.477 -0.251 RESID 39 (M): N 117.932 117.932 118.346 -0.414 RESID 39 (M): HA 4.135 4.135 4.350 -0.215 RESID 39 (M): C 178.602 178.602 178.134 0.468 RESID 39 (M): CA 58.851 58.851 58.824 0.027 RESID 39 (M): CB 32.220 32.220 32.609 -0.389 RESID 39 (M): H 8.262 8.262 7.623 0.639 RESID 40 (T): N 117.201 117.201 116.447 0.754 RESID 40 (T): HA 3.673 3.673 4.020 -0.347 RESID 40 (T): C 175.927 175.927 176.844 -0.917 RESID 40 (T): CA 67.352 67.352 66.205 1.147 RESID 40 (T): H 8.341 8.341 7.829 0.512 RESID 41 (L): N 120.040 120.040 121.891 -1.851 RESID 41 (L): HA 4.052 4.052 4.271 -0.219 RESID 41 (L): C 177.809 177.809 178.328 -0.519 RESID 41 (L): CA 58.387 58.387 57.522 0.866 RESID 41 (L): H 8.181 8.181 8.163 0.018 RESID 42 (C): N 117.556 117.556 119.617 -2.061 RESID 42 (C): HA 3.952 3.952 4.008 -0.056 RESID 42 (C): C 176.460 176.460 177.318 -0.858 RESID 42 (C): CA 64.496 64.496 63.298 1.198 RESID 42 (C): CB 26.833 26.833 27.374 -0.541 RESID 42 (C): H 7.949 7.949 7.587 0.362 RESID 43 (I): N 117.336 117.336 119.826 -2.490 RESID 43 (I): HA 3.629 3.629 3.752 -0.123 RESID 43 (I): C 177.256 177.256 178.071 -0.815 RESID 43 (I): CA 65.075 65.075 64.782 0.293 RESID 43 (I): CB 37.944 37.944 37.935 0.009 RESID 43 (I): H 8.347 8.347 8.504 -0.157 RESID 44 (S): N 116.243 116.243 116.866 -0.623 RESID 44 (S): HA 4.083 4.083 4.249 -0.166 RESID 44 (S): C 176.305 176.305 176.791 -0.486 RESID 44 (S): CA 63.348 63.348 62.187 1.161 RESID 44 (S): CB 62.954 62.954 62.958 -0.004 RESID 44 (S): H 8.064 8.064 7.616 0.448 RESID 45 (V): N 120.333 120.333 121.719 -1.386 RESID 45 (V): HA 3.516 3.516 3.736 -0.220 RESID 45 (V): C 177.247 177.247 177.829 -0.582 RESID 45 (V): CA 66.938 66.938 66.303 0.635 RESID 45 (V): CB 31.760 31.760 31.559 0.201 RESID 45 (V): H 8.036 8.036 8.501 -0.465 RESID 46 (L): N 119.430 119.430 118.879 0.551 RESID 46 (L): HA 3.948 3.948 3.998 -0.050 RESID 46 (L): C 180.032 180.032 178.962 1.070 RESID 46 (L): CA 58.526 58.526 57.655 0.871 RESID 46 (L): CB 41.985 41.985 41.625 0.360 RESID 46 (L): H 7.959 7.959 7.445 0.514 RESID 47 (L): N 121.110 121.110 120.434 0.676 RESID 47 (L): HA 3.998 3.998 4.092 -0.094 RESID 47 (L): C 177.985 177.985 178.355 -0.370 RESID 47 (L): CA 58.439 58.439 57.641 0.798 RESID 47 (L): CB 42.046 42.046 41.618 0.428 RESID 47 (L): H 8.695 8.695 7.426 1.269 RESID 48 (A): N 121.251 121.251 121.766 -0.515 RESID 48 (A): HA 3.845 3.845 3.993 -0.148 RESID 48 (A): C 178.834 178.834 179.681 -0.847 RESID 48 (A): CA 55.709 55.709 55.163 0.546 RESID 48 (A): CB 18.133 18.133 18.028 0.105 RESID 48 (A): H 8.272 8.272 7.526 0.746 RESID 49 (L): N 116.290 116.290 118.876 -2.586 RESID 49 (L): HA 3.997 3.997 4.084 -0.087 RESID 49 (L): C 178.068 178.068 178.685 -0.617 RESID 49 (L): CA 58.308 58.308 57.850 0.458 RESID 49 (L): CB 41.946 41.946 41.725 0.221 RESID 49 (L): H 8.526 8.526 7.666 0.860 RESID 50 (T): N 115.495 115.495 116.046 -0.551 RESID 50 (T): HA 3.692 3.692 3.925 -0.233 RESID 50 (T): C 176.061 176.061 177.028 -0.967 RESID 50 (T): CA 68.786 68.786 67.445 1.341 RESID 50 (T): H 7.996 7.996 7.647 0.349 RESID 51 (V): N 119.977 119.977 121.136 -1.159 RESID 51 (V): HA 3.496 3.496 3.678 -0.182 RESID 51 (V): C 177.063 177.063 177.669 -0.606 RESID 51 (V): CA 67.363 67.363 66.551 0.812 RESID 51 (V): CB 31.618 31.618 31.153 0.465 RESID 51 (V): H 8.145 8.145 7.675 0.470 RESID 52 (F): N 118.836 118.836 121.319 -2.483 RESID 52 (F): HA 4.102 4.102 4.099 0.003 RESID 52 (F): C 176.721 176.721 177.394 -0.673 RESID 52 (F): CA 61.639 61.639 61.780 -0.141 RESID 52 (F): CB 39.329 39.329 38.811 0.518 RESID 52 (F): H 8.354 8.354 7.795 0.559 RESID 53 (L): N 117.271 117.271 119.575 -2.304 RESID 53 (L): HA 3.872 3.872 3.671 0.201 RESID 53 (L): C 179.184 179.184 178.826 0.358 RESID 53 (L): CA 57.857 57.857 58.618 -0.762 RESID 53 (L): CB 41.995 41.995 41.926 0.069 RESID 53 (L): H 8.438 8.438 7.770 0.668 RESID 54 (L): N 119.310 119.310 118.822 0.488 RESID 54 (L): HA 4.007 4.007 3.859 0.148 RESID 54 (L): C 179.224 179.224 178.913 0.311 RESID 54 (L): CA 58.088 58.088 58.243 -0.155 RESID 54 (L): CB 42.029 42.029 41.877 0.152 RESID 54 (L): H 8.147 8.147 7.474 0.673 RESID 55 (L): N 118.400 118.400 120.024 -1.624 RESID 55 (L): HA 4.100 4.100 3.866 0.234 RESID 55 (L): C 178.974 178.974 179.148 -0.174 RESID 55 (L): CA 57.861 57.861 58.588 -0.727 RESID 55 (L): CB 41.972 41.972 42.131 -0.159 RESID 55 (L): H 8.096 8.096 8.056 0.040 RESID 56 (I): N 115.919 115.919 117.061 -1.142 RESID 56 (I): HA 3.856 3.856 3.787 0.069 RESID 56 (I): C 176.763 176.763 177.871 -1.108 RESID 56 (I): CA 63.511 63.511 63.888 -0.376 RESID 56 (I): CB 37.689 37.689 37.526 0.162 RESID 56 (I): H 8.028 8.028 7.483 0.545 RESID 57 (S): N 114.862 114.862 116.289 -1.427 RESID 57 (S): HA 4.178 4.178 4.161 0.017 RESID 57 (S): C 175.258 175.258 175.756 -0.498 RESID 57 (S): CA 60.946 60.946 61.235 -0.289 RESID 57 (S): CB 63.558 63.558 63.223 0.335 RESID 57 (S): H 7.689 7.689 8.275 -0.586 RESID 58 (K): N 118.080 118.080 117.289 0.791 RESID 58 (K): HA 4.287 4.287 4.324 -0.037 RESID 58 (K): C 176.668 176.668 177.821 -1.153 RESID 58 (K): CA 56.107 56.107 57.327 -1.220 RESID 58 (K): CB 32.064 32.064 33.189 -1.125 RESID 58 (K): H 7.595 7.595 7.478 0.117 RESID 59 (I): N 116.926 116.926 123.161 -6.235 RESID 59 (I): HA 4.034 4.034 4.177 -0.143 RESID 59 (I): C 175.226 175.226 174.717 0.509 RESID 59 (I): CA 62.384 62.384 61.260 1.124 RESID 59 (I): CB 38.073 38.073 36.779 1.294 RESID 59 (I): H 7.706 7.706 7.353 0.353 RESID 60 (V): N 119.235 119.235 124.534 -5.299 RESID 60 (V): HA 4.326 4.326 4.344 -0.018 RESID 60 (V): CA 59.747 59.747 59.855 -0.108 RESID 60 (V): CB 32.266 32.266 31.742 0.524 RESID 60 (V): H 7.586 7.586 7.513 0.073 RESID 61 (P): HA 4.644 4.644 4.739 -0.095 RESID 61 (P): CA 61.521 61.521 61.489 0.032 RESID 61 (P): CB 31.136 31.136 31.479 -0.343 RESID 62 (P): HA 4.491 4.491 4.368 0.123 RESID 62 (P): C 176.912 176.912 177.383 -0.471 RESID 62 (P): CA 63.243 63.243 64.651 -1.408 RESID 62 (P): CB 31.878 31.878 31.704 0.174 RESID 63 (T): N 111.607 111.607 106.525 5.082 RESID 63 (T): HA 4.447 4.447 4.318 0.129 RESID 63 (T): C 174.725 174.725 175.326 -0.601 RESID 63 (T): CA 61.245 61.245 62.885 -1.640 RESID 63 (T): CB 69.807 69.807 68.577 1.230 RESID 63 (T): H 7.915 7.915 7.800 0.115 RESID 64 (S): N 116.516 116.516 116.675 -0.159 RESID 64 (S): HA 4.411 4.411 4.517 -0.106 RESID 64 (S): C 174.580 174.580 174.416 0.164 RESID 64 (S): CA 58.608 58.608 60.168 -1.560 RESID 64 (S): CB 63.742 63.742 64.026 -0.284 RESID 64 (S): H 8.127 8.127 7.696 0.431 RESID 65 (S): N 116.921 116.921 116.862 0.059 RESID 65 (S): HA 4.453 4.453 4.243 0.210 RESID 65 (S): C 174.100 174.100 174.460 -0.360 RESID 65 (S): CA 58.584 58.584 60.047 -1.462 RESID 65 (S): CB 63.668 63.668 63.777 -0.109 RESID 65 (S): H 8.169 8.169 7.642 0.527 RESID 66 (D): N 120.478 120.478 124.247 -3.769 RESID 66 (D): HA 4.624 4.624 4.420 0.204 RESID 66 (D): C 175.730 175.730 175.391 0.339 RESID 66 (D): CA 54.245 54.245 55.130 -0.885 RESID 66 (D): CB 41.195 41.195 40.638 0.557 RESID 66 (D): H 8.154 8.154 8.459 -0.305 RESID 67 (S): N 115.159 115.159 116.818 -1.659 RESID 67 (S): HA 4.528 4.528 4.289 0.239 RESID 67 (S): CA 56.493 56.493 58.302 -1.809 RESID 67 (S): CB 63.604 63.604 63.350 0.254 RESID 67 (S): H 7.930 7.930 8.390 -0.460 RESID 68 (P): HA 4.395 4.395 4.752 -0.357 RESID 68 (P): C 176.652 176.652 178.088 -1.436 RESID 68 (P): CA 63.593 63.593 62.667 0.926 RESID 68 (P): CB 31.352 31.352 32.505 -1.153 RESID 69 (S): N 115.859 115.859 121.567 -5.708 RESID 69 (S): HA 4.436 4.436 3.987 0.449 RESID 69 (S): C 174.611 174.611 176.269 -1.658 RESID 69 (S): CA 58.264 58.264 61.696 -3.432 RESID 69 (S): CB 63.919 63.919 62.822 1.097 RESID 69 (S): H 8.256 8.256 8.859 -0.603 RESID 70 (V): N 117.241 117.241 116.921 0.320 RESID 70 (V): HA 3.802 3.802 4.183 -0.381 RESID 70 (V): C 177.772 177.772 177.726 0.046 RESID 70 (V): CA 66.644 66.644 64.978 1.667 RESID 70 (V): CB 31.896 31.896 31.271 0.625 RESID 70 (V): H 8.211 8.211 8.199 0.012 RESID 71 (G): N 106.999 106.999 108.570 -1.571 RESID 71 (G): C 175.551 175.551 175.753 -0.202 RESID 71 (G): CA 47.245 47.245 46.642 0.603 RESID 71 (G): H 8.566 8.566 7.910 0.656 RESID 72 (E): N 121.376 121.376 123.333 -1.957 RESID 72 (E): HA 3.889 3.889 3.988 -0.099 RESID 72 (E): C 178.495 178.495 179.181 -0.686 RESID 72 (E): CA 60.118 60.118 59.647 0.471 RESID 72 (E): CB 29.590 29.590 29.316 0.275 RESID 72 (E): H 7.919 7.919 7.654 0.265 RESID 73 (Y): N 117.643 117.643 117.875 -0.232 RESID 73 (Y): HA 4.062 4.062 4.406 -0.344 RESID 73 (Y): C 179.921 179.921 178.593 1.328 RESID 73 (Y): CA 62.130 62.130 60.915 1.215 RESID 73 (Y): CB 38.917 38.917 37.689 1.228 RESID 73 (Y): H 8.095 8.095 7.597 0.498 RESID 74 (L): N 121.712 121.712 120.367 1.345 RESID 74 (L): HA 4.063 4.063 4.156 -0.093 RESID 74 (L): C 178.385 178.385 178.843 -0.458 RESID 74 (L): CA 58.474 58.474 57.754 0.720 RESID 74 (L): CB 41.938 41.938 41.687 0.251 RESID 74 (L): H 8.615 8.615 7.800 0.815 RESID 75 (M): N 119.087 119.087 118.703 0.384 RESID 75 (M): HA 4.056 4.056 3.899 0.157 RESID 75 (M): C 177.851 177.851 178.300 -0.449 RESID 75 (M): CA 59.166 59.166 59.818 -0.652 RESID 75 (M): CB 32.093 32.093 32.266 -0.173 RESID 75 (M): H 8.362 8.362 7.954 0.408 RESID 76 (F): N 117.788 117.788 116.317 1.471 RESID 76 (F): HA 4.105 4.105 4.205 -0.100 RESID 76 (F): C 177.305 177.305 178.233 -0.928 RESID 76 (F): CA 61.376 61.376 61.419 -0.043 RESID 76 (F): CB 38.961 38.961 38.297 0.664 RESID 76 (F): H 8.471 8.471 7.860 0.611 RESID 77 (T): N 115.298 115.298 115.836 -0.538 RESID 77 (T): HA 3.673 3.673 4.057 -0.384 RESID 77 (T): C 176.057 176.057 176.221 -0.164 RESID 77 (T): CA 68.423 68.423 66.629 1.794 RESID 77 (T): CB 68.204 68.204 68.690 -0.486 RESID 77 (T): H 8.179 8.179 8.164 0.015 RESID 78 (M): N 119.204 119.204 121.136 -1.932 RESID 78 (M): HA 4.092 4.092 4.303 -0.211 RESID 78 (M): C 179.421 179.421 178.197 1.224 RESID 78 (M): CA 58.810 58.810 59.153 -0.342 RESID 78 (M): CB 32.176 32.176 32.201 -0.025 RESID 78 (M): H 8.310 8.310 8.351 -0.041 RESID 79 (V): N 122.115 122.115 117.014 5.101 RESID 79 (V): HA 3.492 3.492 3.751 -0.259 RESID 79 (V): C 176.866 176.866 178.248 -1.382 RESID 79 (V): CA 67.374 67.374 65.987 1.387 RESID 79 (V): CB 31.615 31.615 30.338 1.277 RESID 79 (V): H 8.239 8.239 7.760 0.479 RESID 80 (L): N 120.240 120.240 121.309 -1.069 RESID 80 (L): HA 3.939 3.939 3.998 -0.059 RESID 80 (L): C 180.078 180.078 179.277 0.801 RESID 80 (L): CA 58.597 58.597 57.939 0.658 RESID 80 (L): CB 41.941 41.941 41.919 0.022 RESID 80 (L): H 8.058 8.058 7.425 0.633 RESID 81 (V): N 120.008 120.008 118.900 1.108 RESID 81 (V): HA 3.458 3.458 3.558 -0.100 RESID 81 (V): C 177.670 177.670 178.048 -0.378 RESID 81 (V): CA 67.337 67.337 67.070 0.267 RESID 81 (V): CB 31.615 31.615 31.762 -0.147 RESID 81 (V): H 8.800 8.800 7.884 0.916 RESID 82 (T): N 116.872 116.872 117.064 -0.192 RESID 82 (T): HA 3.676 3.676 3.913 -0.237 RESID 82 (T): C 176.268 176.268 176.817 -0.549 RESID 82 (T): CA 68.590 68.590 67.097 1.493 RESID 82 (T): CB 68.468 68.468 68.751 -0.283 RESID 82 (T): H 8.109 8.109 8.184 -0.075 RESID 83 (F): N 119.777 119.777 120.315 -0.538 RESID 83 (F): HA 4.081 4.081 4.216 -0.135 RESID 83 (F): C 178.015 178.015 177.716 0.299 RESID 83 (F): CA 61.612 61.612 61.263 0.349 RESID 83 (F): CB 38.686 38.686 38.636 0.050 RESID 83 (F): H 8.754 8.754 8.288 0.466 RESID 84 (S): N 117.769 117.769 114.574 3.195 RESID 84 (S): HA 4.091 4.091 4.319 -0.228 RESID 84 (S): C 175.899 175.899 176.842 -0.943 RESID 84 (S): CA 63.269 63.269 61.645 1.624 RESID 84 (S): CB 62.962 62.962 63.092 -0.130 RESID 84 (S): H 8.335 8.335 7.600 0.735 RESID 85 (I): N 122.986 122.986 121.282 1.704 RESID 85 (I): HA 3.649 3.649 3.761 -0.112 RESID 85 (I): C 177.778 177.778 177.717 0.061 RESID 85 (I): CA 65.504 65.504 64.464 1.040 RESID 85 (I): CB 38.115 38.115 37.014 1.101 RESID 85 (I): H 8.187 8.187 7.602 0.585 RESID 86 (V): N 117.289 117.289 117.523 -0.234 RESID 86 (V): HA 3.509 3.509 3.665 -0.156 RESID 86 (V): C 177.816 177.816 177.852 -0.036 RESID 86 (V): CA 67.047 67.047 66.633 0.414 RESID 86 (V): CB 31.597 31.597 30.453 1.144 RESID 86 (V): H 8.367 8.367 7.617 0.750 RESID 87 (T): N 116.788 116.788 113.137 3.651 RESID 87 (T): HA 3.758 3.758 3.942 -0.184 RESID 87 (T): C 176.095 176.095 176.884 -0.789 RESID 87 (T): CA 67.248 67.248 65.397 1.851 RESID 87 (T): H 8.007 8.007 7.108 0.899 RESID 88 (S): N 116.157 116.157 118.902 -2.745 RESID 88 (S): HA 4.018 4.018 4.087 -0.069 RESID 88 (S): C 174.932 174.932 176.436 -1.504 RESID 88 (S): CA 62.717 62.717 62.087 0.630 RESID 88 (S): CB 62.954 62.954 62.998 -0.044 RESID 88 (S): H 7.662 7.662 8.215 -0.553 RESID 89 (V): N 117.956 117.956 120.641 -2.685 RESID 89 (V): HA 3.516 3.516 3.875 -0.359 RESID 89 (V): CA 67.266 67.266 65.794 1.472 RESID 89 (V): H 8.274 8.274 7.548 0.726 RESID 90 (C): N 116.319 116.319 118.217 -1.898 RESID 90 (C): HA 4.229 4.229 4.172 0.057 RESID 90 (C): C 175.174 175.174 176.364 -1.190 RESID 90 (C): CA 62.618 62.618 62.745 -0.127 RESID 90 (C): CB 26.791 26.791 26.155 0.636 RESID 90 (C): H 7.654 7.654 7.732 -0.078 RESID 91 (V): N 115.534 115.534 118.127 -2.593 RESID 91 (V): HA 3.626 3.626 3.965 -0.339 RESID 91 (V): C 176.038 176.038 177.691 -1.653 RESID 91 (V): CA 63.608 63.608 64.945 -1.337 RESID 91 (V): CB 31.922 31.922 32.120 -0.197 RESID 91 (V): H 7.760 7.760 7.721 0.039 RESID 92 (L): N 119.713 119.713 120.621 -0.908 RESID 92 (L): HA 4.240 4.240 3.999 0.241 RESID 92 (L): C 176.769 176.769 177.221 -0.452 RESID 92 (L): CA 55.590 55.590 57.546 -1.956 RESID 92 (L): CB 41.932 41.932 42.698 -0.766 RESID 92 (L): H 7.732 7.732 7.514 0.218 RESID 93 (N): N 117.817 117.817 113.535 4.282 RESID 93 (N): HA 4.676 4.676 4.819 -0.143 RESID 93 (N): C 174.955 174.955 173.598 1.357 RESID 93 (N): CA 53.255 53.255 52.626 0.629 RESID 93 (N): CB 39.508 39.508 40.436 -0.928 RESID 93 (N): H 7.916 7.916 8.011 -0.095 RESID 94 (V): N 118.650 118.650 123.700 -5.050 RESID 94 (V): HA 4.024 4.024 4.153 -0.129 RESID 94 (V): C 175.740 175.740 175.172 0.568 RESID 94 (V): CA 62.532 62.532 62.545 -0.013 RESID 94 (V): CB 32.632 32.632 33.366 -0.734 RESID 94 (V): H 7.730 7.730 8.441 -0.711 RESID 95 (H): N 121.293 121.293 122.664 -1.371 RESID 95 (H): HA 4.619 4.619 4.439 0.180 RESID 95 (H): C 174.146 174.146 174.504 -0.358 RESID 95 (H): CA 55.582 55.582 56.240 -0.658 RESID 95 (H): CB 29.755 29.755 30.062 -0.307 RESID 95 (H): H 8.341 8.341 8.502 -0.161 RESID 96 (H): N 122.728 122.728 119.939 2.789 RESID 96 (H): HA 4.635 4.635 5.015 -0.380 RESID 96 (H): CA 55.582 55.582 55.502 0.080 RESID 96 (H): CB 29.773 29.773 31.162 -1.389 RESID 96 (H): H 8.333 8.333 8.295 0.038 RESID 97 (R): HA 4.295 4.295 4.694 -0.399 RESID 97 (R): C 175.776 175.776 175.689 0.087 RESID 97 (R): CA 56.230 56.230 55.627 0.603 RESID 97 (R): CB 31.030 31.030 32.537 -1.507 RESID 98 (S): N 118.439 118.439 119.644 -1.205 RESID 98 (S): HA 4.736 4.736 4.726 0.010 RESID 98 (S): CA 56.614 56.614 57.215 -0.601 RESID 98 (S): CB 63.622 63.622 63.252 0.370 RESID 98 (S): H 8.250 8.250 8.445 -0.195 RESID 99 (P): HA 4.394 4.394 4.307 0.087 RESID 99 (P): C 176.879 176.879 176.706 0.173 RESID 99 (P): CA 63.697 63.697 64.198 -0.501 RESID 99 (P): CB 32.046 32.046 32.038 0.008 RESID 100 (E): N 120.297 120.297 119.789 0.508 RESID 100 (E): HA 4.299 4.299 4.505 -0.206 RESID 100 (E): C 176.576 176.576 175.629 0.947 RESID 100 (E): CA 56.467 56.467 55.832 0.635 RESID 100 (E): CB 29.944 29.944 30.612 -0.668 RESID 100 (E): H 8.391 8.391 8.171 0.220 RESID 101 (T): N 114.144 114.144 117.743 -3.599 RESID 101 (T): HA 4.280 4.280 4.750 -0.470 RESID 101 (T): C 174.515 174.515 173.535 0.980 RESID 101 (T): CA 61.975 61.975 61.413 0.562 RESID 101 (T): CB 69.817 69.817 70.669 -0.852 RESID 101 (T): H 7.946 7.946 8.414 -0.468 RESID 102 (H): N 120.429 120.429 120.566 -0.137 RESID 102 (H): HA 4.750 4.750 4.845 -0.095 RESID 102 (H): C 174.764 174.764 175.257 -0.493 RESID 102 (H): CA 55.685 55.685 55.266 0.419 RESID 102 (H): CB 29.245 29.245 31.264 -2.019 RESID 102 (H): H 8.459 8.459 8.515 -0.056 RESID 103 (T): N 114.319 114.319 117.887 -3.568 RESID 103 (T): HA 4.345 4.345 4.316 0.029 RESID 103 (T): C 175.087 175.087 175.062 0.025 RESID 103 (T): CA 61.976 61.976 62.289 -0.313 RESID 103 (T): CB 69.831 69.831 69.342 0.489 RESID 103 (T): H 8.068 8.068 8.644 -0.576 RESID 104 (G): N 111.143 111.143 111.688 -0.545 RESID 104 (G): C 174.757 174.757 173.212 1.545 RESID 104 (G): CA 45.602 45.602 44.641 0.961 RESID 104 (G): H 8.389 8.389 8.380 0.009 RESID 105 (G): N 108.642 108.642 107.157 1.485 RESID 105 (G): C 174.892 174.892 174.030 0.862 RESID 105 (G): CA 45.602 45.602 45.589 0.013 RESID 105 (G): H 8.272 8.272 8.365 -0.093 RESID 106 (G): N 108.820 108.820 108.019 0.801 RESID 106 (G): C 174.886 174.886 174.847 0.039 RESID 106 (G): CA 45.602 45.602 44.456 1.146 RESID 106 (G): H 8.359 8.359 8.192 0.167 RESID 107 (G): N 108.550 108.550 108.665 -0.115 RESID 107 (G): C 174.886 174.886 175.180 -0.294 RESID 107 (G): CA 45.602 45.602 44.385 1.217 RESID 107 (G): H 8.338 8.338 8.246 0.092 RESID 108 (G): N 108.519 108.519 107.654 0.865 RESID 108 (G): C 175.411 175.411 175.242 0.169 RESID 108 (G): CA 45.807 45.807 44.395 1.412 RESID 108 (G): H 8.336 8.336 8.189 0.147 RESID 109 (I): N 120.914 120.914 121.992 -1.078 RESID 109 (I): HA 3.976 3.976 3.849 0.127 RESID 109 (I): C 176.019 176.019 176.007 0.012 RESID 109 (I): CA 62.927 62.927 64.326 -1.399 RESID 109 (I): CB 38.073 38.073 37.911 0.162 RESID 109 (I): H 8.233 8.233 7.947 0.286 RESID 110 (D): N 121.149 121.149 120.480 0.669 RESID 110 (D): HA 4.252 4.252 4.348 -0.096 RESID 110 (D): C 177.648 177.648 178.752 -1.104 RESID 110 (D): CA 56.801 56.801 57.928 -1.127 RESID 110 (D): CB 40.181 40.181 40.304 -0.123 RESID 110 (D): H 8.369 8.369 8.685 -0.316 RESID 111 (R): N 119.198 119.198 120.056 -0.858 RESID 111 (R): HA 3.989 3.989 4.201 -0.212 RESID 111 (R): C 177.502 177.502 178.934 -1.432 RESID 111 (R): CA 58.720 58.720 58.199 0.521 RESID 111 (R): CB 30.103 30.103 29.888 0.215 RESID 111 (R): H 7.835 7.835 7.671 0.164 RESID 112 (L): N 118.935 118.935 121.645 -2.710 RESID 112 (L): HA 4.003 4.003 4.258 -0.255 RESID 112 (L): C 178.356 178.356 178.670 -0.314 RESID 112 (L): CA 58.235 58.235 58.653 -0.418 RESID 112 (L): CB 41.743 41.743 41.345 0.398 RESID 112 (L): H 7.783 7.783 8.177 -0.394 RESID 113 (F): N 116.117 116.117 119.817 -3.700 RESID 113 (F): HA 4.084 4.084 4.209 -0.125 RESID 113 (F): C 177.092 177.092 178.095 -1.003 RESID 113 (F): CA 62.392 62.392 61.499 0.893 RESID 113 (F): CB 38.891 38.891 38.847 0.044 RESID 113 (F): H 8.072 8.072 8.285 -0.213 RESID 114 (L): N 118.710 118.710 119.506 -0.796 RESID 114 (L): HA 4.001 4.001 3.831 0.170 RESID 114 (L): C 178.210 178.210 178.322 -0.112 RESID 114 (L): CA 58.509 58.509 58.402 0.107 RESID 114 (L): CB 41.784 41.784 41.866 -0.082 RESID 114 (L): H 7.881 7.881 7.569 0.312 RESID 115 (W): N 117.801 117.801 122.164 -4.363 RESID 115 (W): HA 4.282 4.282 4.281 0.001 RESID 115 (W): C 178.536 178.536 178.269 0.267 RESID 115 (W): CA 60.744 60.744 61.470 -0.726 RESID 115 (W): CB 29.125 29.125 29.550 -0.425 RESID 115 (W): H 7.925 7.925 8.428 -0.503 RESID 116 (I): N 118.212 118.212 116.829 1.383 RESID 116 (I): HA 3.694 3.694 3.245 0.449 RESID 116 (I): C 177.423 177.423 177.481 -0.058 RESID 116 (I): CA 65.987 65.987 64.749 1.238 RESID 116 (I): CB 38.151 38.151 37.333 0.818 RESID 116 (I): H 8.355 8.355 8.741 -0.386 RESID 117 (F): N 119.509 119.509 120.836 -1.327 RESID 117 (F): HA 4.094 4.094 4.279 -0.185 RESID 117 (F): C 177.389 177.389 176.896 0.493 RESID 117 (F): CA 61.945 61.945 59.780 2.165 RESID 117 (F): CB 38.939 38.939 39.090 -0.151 RESID 117 (F): H 8.419 8.419 7.370 1.049 RESID 118 (V): N 118.927 118.927 119.617 -0.690 RESID 118 (V): HA 3.510 3.510 3.249 0.261 RESID 118 (V): C 177.452 177.452 177.577 -0.125 RESID 118 (V): CA 67.440 67.440 66.442 0.998 RESID 118 (V): CB 31.462 31.462 31.520 -0.058 RESID 118 (V): H 8.509 8.509 8.143 0.366 RESID 119 (F): N 118.638 118.638 120.592 -1.954 RESID 119 (F): HA 4.040 4.040 3.999 0.041 RESID 119 (F): C 177.403 177.403 177.340 0.063 RESID 119 (F): CA 62.603 62.603 61.913 0.690 RESID 119 (F): CB 39.145 39.145 38.607 0.538 RESID 119 (F): H 8.477 8.477 7.995 0.482 RESID 120 (V): N 118.660 118.660 118.740 -0.080 RESID 120 (V): HA 3.467 3.467 3.710 -0.243 RESID 120 (V): C 177.851 177.851 176.839 1.012 RESID 120 (V): CA 67.436 67.436 65.781 1.655 RESID 120 (V): CB 31.659 31.659 31.770 -0.111 RESID 120 (V): H 8.705 8.705 7.599 1.106 RESID 121 (C): N 117.055 117.055 116.889 0.166 RESID 121 (C): HA 3.902 3.902 3.950 -0.048 RESID 121 (C): C 177.629 177.629 176.559 1.070 RESID 121 (C): CA 64.339 64.339 62.163 2.175 RESID 121 (C): CB 26.789 26.789 26.612 0.177 RESID 121 (C): H 7.981 7.981 7.280 0.701 RESID 122 (V): N 120.422 120.422 121.119 -0.697 RESID 122 (V): HA 3.479 3.479 3.606 -0.127 RESID 122 (V): C 176.923 176.923 177.234 -0.311 RESID 122 (V): CA 67.261 67.261 66.200 1.061 RESID 122 (V): CB 32.126 32.126 31.404 0.722 RESID 122 (V): H 8.487 8.487 7.720 0.767 RESID 123 (F): N 117.927 117.927 119.837 -1.910 RESID 123 (F): HA 4.034 4.034 3.967 0.067 RESID 123 (F): C 178.151 178.151 177.258 0.893 RESID 123 (F): CA 62.094 62.094 61.620 0.474 RESID 123 (F): CB 38.637 38.637 38.232 0.405 RESID 123 (F): H 8.630 8.630 8.449 0.181 RESID 124 (G): N 106.539 106.539 106.135 0.404 RESID 124 (G): C 174.290 174.290 175.407 -1.117 RESID 124 (G): CA 47.551 47.551 47.127 0.424 RESID 124 (G): H 8.689 8.689 7.838 0.851 RESID 125 (T): N 117.059 117.059 119.095 -2.036 RESID 125 (T): HA 3.649 3.649 3.901 -0.252 RESID 125 (T): C 176.231 176.231 176.578 -0.347 RESID 125 (T): CA 67.989 67.989 66.694 1.295 RESID 125 (T): H 7.553 7.553 7.316 0.237 RESID 126 (I): N 119.538 119.538 120.333 -0.795 RESID 126 (I): HA 3.648 3.648 3.677 -0.029 RESID 126 (I): C 177.976 177.976 178.148 -0.172 RESID 126 (I): CA 65.715 65.715 64.170 1.545 RESID 126 (I): CB 37.830 37.830 36.762 1.068 RESID 126 (I): H 8.003 8.003 8.364 -0.361 RESID 127 (G): N 105.404 105.404 107.714 -2.310 RESID 127 (G): C 174.597 174.597 176.776 -2.179 RESID 127 (G): CA 47.569 47.569 46.822 0.747 RESID 127 (G): H 8.438 8.438 7.854 0.584 RESID 128 (M): N 117.893 117.893 120.354 -2.461 RESID 128 (M): HA 4.153 4.153 4.230 -0.077 RESID 128 (M): C 177.815 177.815 177.740 0.075 RESID 128 (M): CA 58.198 58.198 58.095 0.103 RESID 128 (M): CB 32.113 32.113 32.418 -0.305 RESID 128 (M): H 7.821 7.821 7.599 0.222 RESID 129 (F): N 116.018 116.018 119.113 -3.095 RESID 129 (F): HA 4.134 4.134 4.369 -0.235 RESID 129 (F): C 175.863 175.863 175.230 0.633 RESID 129 (F): CA 59.815 59.815 59.220 0.595 RESID 129 (F): CB 39.090 39.090 39.659 -0.569 RESID 129 (F): H 7.797 7.797 7.821 -0.024 RESID 130 (L): N 115.806 115.806 117.458 -1.652 RESID 130 (L): HA 4.338 4.338 4.125 0.213 RESID 130 (L): C 177.219 177.219 177.523 -0.304 RESID 130 (L): CA 55.467 55.467 55.041 0.426 RESID 130 (L): CB 42.424 42.424 42.374 0.050 RESID 130 (L): H 7.745 7.745 7.444 0.301 RESID 131 (Q): N 118.630 118.630 119.579 -0.949 RESID 131 (Q): HA 4.104 4.104 4.090 0.014 RESID 131 (Q): CA 60.319 60.319 58.285 2.034 RESID 131 (Q): CB 26.821 26.821 27.232 -0.411 RESID 131 (Q): H 7.808 7.808 7.538 0.270 RESID 132 (P): HA 4.373 4.373 4.396 -0.023 RESID 132 (P): C 177.739 177.739 177.035 0.704 RESID 132 (P): CA 65.383 65.383 62.520 2.863 RESID 132 (P): CB 31.526 31.526 32.031 -0.505 RESID 133 (L): N 115.632 115.632 116.692 -1.060 RESID 133 (L): HA 4.064 4.064 4.182 -0.118 RESID 133 (L): C 176.918 176.918 176.157 0.761 RESID 133 (L): CA 56.401 56.401 56.789 -0.388 RESID 133 (L): CB 41.989 41.989 42.027 -0.038 RESID 133 (L): H 7.689 7.689 8.167 -0.478 RESID 134 (F): N 114.807 114.807 116.664 -1.857 RESID 134 (F): HA 4.529 4.529 4.584 -0.055 RESID 134 (F): C 175.245 175.245 175.140 0.105 RESID 134 (F): CA 57.738 57.738 57.625 0.113 RESID 134 (F): CB 39.609 39.609 39.763 -0.154 RESID 134 (F): H 7.679 7.679 7.379 0.300 RESID 135 (Q): N 118.318 118.318 120.212 -1.894 RESID 135 (Q): HA 4.315 4.315 3.953 0.362 RESID 135 (Q): C 175.361 175.361 175.157 0.204 RESID 135 (Q): CA 56.107 56.107 57.641 -1.534 RESID 135 (Q): CB 29.866 29.866 29.005 0.861 RESID 135 (Q): H 7.651 7.651 8.733 -1.082 RESID 136 (E): N 120.684 120.684 119.058 1.626 RESID 136 (E): HA 4.311 4.311 4.068 0.243 RESID 136 (E): C 175.153 175.153 175.293 -0.140 RESID 136 (E): CA 56.475 56.475 56.928 -0.453 RESID 136 (E): CB 30.232 30.232 29.212 1.020 RESID 136 (E): H 8.109 8.109 8.524 -0.415 N HA C CA CB H RESID 4 (E): -2.747 -0.302 0.547 0.691 -0.456 -0.584 RESID 5 (E): 0.186 -0.240 -0.090 1.099 1.659 -0.474 RESID 6 (E): -1.436 -0.087 ----- -3.038 0.650 -0.488 RESID 7 (P): ----- -0.135 0.360 0.465 0.068 ----- RESID 8 (L): 2.273 -0.410 0.008 1.782 0.786 0.112 RESID 9 (F): -0.200 -0.112 0.246 0.899 -0.312 0.452 RESID 10 (Y): -2.048 -0.068 0.156 -1.114 -0.050 0.676 RESID 11 (T): 1.268 -0.126 -0.596 1.232 -0.020 0.221 RESID 12 (I): -0.428 -0.021 -1.759 -0.371 0.133 0.683 RESID 13 (N): -3.144 -0.184 -1.477 -0.310 1.250 -0.037 RESID 14 (L): -3.485 0.093 -0.275 -0.016 -0.783 -0.020 RESID 15 (I): -2.114 -0.172 ----- 3.533 0.832 0.669 RESID 17 (P): ----- -0.284 -1.084 1.009 0.138 ----- RESID 18 (C): -5.037 -0.046 0.875 1.804 -0.039 -0.167 RESID 19 (V): 1.497 -0.088 -0.110 0.104 0.435 0.917 RESID 20 (L): 0.606 0.070 -1.131 0.283 0.030 0.936 RESID 21 (I): -0.851 0.188 -1.020 -0.420 0.296 -0.145 RESID 22 (T): -0.162 -0.311 -1.031 0.901 -0.023 0.299 RESID 23 (S): -2.248 -0.011 -1.286 2.570 0.175 0.289 RESID 24 (L): -0.763 0.001 -0.744 -0.434 0.277 -0.127 RESID 25 (A): -1.547 -0.221 -2.131 0.369 0.179 0.456 RESID 26 (I): -4.005 -0.120 -0.253 0.513 -0.224 0.719 RESID 27 (L): -1.545 0.053 -1.011 0.398 0.446 -0.494 RESID 28 (V): -5.077 -0.191 -0.399 -0.096 0.580 0.355 RESID 29 (F): -2.853 -0.032 -1.046 -0.568 0.526 0.104 RESID 30 (Y): -0.870 -0.260 -0.836 -1.154 -0.161 0.176 RESID 31 (L): 0.258 -0.427 ----- 1.804 -0.530 -0.366 RESID 32 (P): ----- ----- -0.074 ----- ----- ----- RESID 33 (S): -3.484 -0.222 -0.592 2.355 ----- 0.231 RESID 34 (D): -5.171 -0.323 0.122 -0.143 0.726 -0.427 RESID 35 (C): -3.508 -0.413 0.140 2.800 -0.575 -0.034 RESID 36 (G): 0.365 ----- -1.277 0.563 ----- 0.034 RESID 37 (E): 2.081 0.024 -1.406 -0.070 0.100 -0.370 RESID 38 (K): 4.471 0.147 -1.717 -0.712 -0.105 -0.251 RESID 39 (M): -0.414 -0.215 0.468 0.027 -0.389 0.639 RESID 40 (T): 0.754 -0.347 -0.917 1.147 ----- 0.512 RESID 41 (L): -1.851 -0.219 -0.519 0.866 ----- 0.018 RESID 42 (C): -2.061 -0.056 -0.858 1.198 -0.541 0.362 RESID 43 (I): -2.490 -0.123 -0.815 0.293 0.009 -0.157 RESID 44 (S): -0.623 -0.166 -0.486 1.161 -0.004 0.448 RESID 45 (V): -1.386 -0.220 -0.582 0.635 0.201 -0.465 RESID 46 (L): 0.551 -0.050 1.070 0.871 0.360 0.514 RESID 47 (L): 0.676 -0.094 -0.370 0.798 0.428 1.269 RESID 48 (A): -0.515 -0.148 -0.847 0.546 0.105 0.746 RESID 49 (L): -2.586 -0.087 -0.617 0.458 0.221 0.860 RESID 50 (T): -0.551 -0.233 -0.967 1.341 ----- 0.349 RESID 51 (V): -1.159 -0.182 -0.606 0.812 0.465 0.470 RESID 52 (F): -2.483 0.003 -0.673 -0.141 0.518 0.559 RESID 53 (L): -2.304 0.201 0.358 -0.762 0.069 0.668 RESID 54 (L): 0.488 0.148 0.311 -0.155 0.152 0.673 RESID 55 (L): -1.624 0.234 -0.174 -0.727 -0.159 0.040 RESID 56 (I): -1.142 0.069 -1.108 -0.376 0.162 0.545 RESID 57 (S): -1.427 0.017 -0.498 -0.289 0.335 -0.586 RESID 58 (K): 0.791 -0.037 -1.153 -1.220 -1.125 0.117 RESID 59 (I): -6.235 -0.143 0.509 1.124 1.294 0.353 RESID 60 (V): -5.299 -0.018 ----- -0.108 0.524 0.073 RESID 61 (P): ----- -0.095 ----- 0.032 -0.343 ----- RESID 62 (P): ----- 0.123 -0.471 -1.408 0.174 ----- RESID 63 (T): 5.082 0.129 -0.601 -1.640 1.230 0.115 RESID 64 (S): -0.159 -0.106 0.164 -1.560 -0.284 0.431 RESID 65 (S): 0.059 0.210 -0.360 -1.462 -0.109 0.527 RESID 66 (D): -3.769 0.204 0.339 -0.885 0.557 -0.305 RESID 67 (S): -1.659 0.239 ----- -1.809 0.254 -0.460 RESID 68 (P): ----- -0.357 -1.436 0.926 -1.153 ----- RESID 69 (S): -5.708 0.449 -1.658 -3.432 1.097 -0.603 RESID 70 (V): 0.320 -0.381 0.046 1.667 0.625 0.012 RESID 71 (G): -1.571 ----- -0.202 0.603 ----- 0.656 RESID 72 (E): -1.957 -0.099 -0.686 0.471 0.275 0.265 RESID 73 (Y): -0.232 -0.344 1.328 1.215 1.228 0.498 RESID 74 (L): 1.345 -0.093 -0.458 0.720 0.251 0.815 RESID 75 (M): 0.384 0.157 -0.449 -0.652 -0.173 0.408 RESID 76 (F): 1.471 -0.100 -0.928 -0.043 0.664 0.611 RESID 77 (T): -0.538 -0.384 -0.164 1.794 -0.486 0.015 RESID 78 (M): -1.932 -0.211 1.224 -0.342 -0.025 -0.041 RESID 79 (V): 5.101 -0.259 -1.382 1.387 1.277 0.479 RESID 80 (L): -1.069 -0.059 0.801 0.658 0.022 0.633 RESID 81 (V): 1.108 -0.100 -0.378 0.267 -0.147 0.916 RESID 82 (T): -0.192 -0.237 -0.549 1.493 -0.283 -0.075 RESID 83 (F): -0.538 -0.135 0.299 0.349 0.050 0.466 RESID 84 (S): 3.195 -0.228 -0.943 1.624 -0.130 0.735 RESID 85 (I): 1.704 -0.112 0.061 1.040 1.101 0.585 RESID 86 (V): -0.234 -0.156 -0.036 0.414 1.144 0.750 RESID 87 (T): 3.651 -0.184 -0.789 1.851 ----- 0.899 RESID 88 (S): -2.745 -0.069 -1.504 0.630 -0.044 -0.553 RESID 89 (V): -2.685 -0.359 ----- 1.472 ----- 0.726 RESID 90 (C): -1.898 0.057 -1.190 -0.127 0.636 -0.078 RESID 91 (V): -2.593 -0.339 -1.653 -1.337 -0.197 0.039 RESID 92 (L): -0.908 0.241 -0.452 -1.956 -0.766 0.218 RESID 93 (N): 4.282 -0.143 1.357 0.629 -0.928 -0.095 RESID 94 (V): -5.050 -0.129 0.568 -0.013 -0.734 -0.711 RESID 95 (H): -1.371 0.180 -0.358 -0.658 -0.307 -0.161 RESID 96 (H): 2.789 -0.380 ----- 0.080 -1.389 0.038 RESID 97 (R): ----- -0.399 0.087 0.603 -1.507 ----- RESID 98 (S): -1.205 0.010 ----- -0.601 0.370 -0.195 RESID 99 (P): ----- 0.087 0.173 -0.501 0.008 ----- RESID 100 (E): 0.508 -0.206 0.947 0.635 -0.668 0.220 RESID 101 (T): -3.599 -0.470 0.980 0.562 -0.852 -0.468 RESID 102 (H): -0.137 -0.095 -0.493 0.419 -2.019 -0.056 RESID 103 (T): -3.568 0.029 0.025 -0.313 0.489 -0.576 RESID 104 (G): -0.545 ----- 1.545 0.961 ----- 0.009 RESID 105 (G): 1.485 ----- 0.862 0.013 ----- -0.093 RESID 106 (G): 0.801 ----- 0.039 1.146 ----- 0.167 RESID 107 (G): -0.115 ----- -0.294 1.217 ----- 0.092 RESID 108 (G): 0.865 ----- 0.169 1.412 ----- 0.147 RESID 109 (I): -1.078 0.127 0.012 -1.399 0.162 0.286 RESID 110 (D): 0.669 -0.096 -1.104 -1.127 -0.123 -0.316 RESID 111 (R): -0.858 -0.212 -1.432 0.521 0.215 0.164 RESID 112 (L): -2.710 -0.255 -0.314 -0.418 0.398 -0.394 RESID 113 (F): -3.700 -0.125 -1.003 0.893 0.044 -0.213 RESID 114 (L): -0.796 0.170 -0.112 0.107 -0.082 0.312 RESID 115 (W): -4.363 0.001 0.267 -0.726 -0.425 -0.503 RESID 116 (I): 1.383 0.449 -0.058 1.238 0.818 -0.386 RESID 117 (F): -1.327 -0.185 0.493 2.165 -0.151 1.049 RESID 118 (V): -0.690 0.261 -0.125 0.998 -0.058 0.366 RESID 119 (F): -1.954 0.041 0.063 0.690 0.538 0.482 RESID 120 (V): -0.080 -0.243 1.012 1.655 -0.111 1.106 RESID 121 (C): 0.166 -0.048 1.070 2.175 0.177 0.701 RESID 122 (V): -0.697 -0.127 -0.311 1.061 0.722 0.767 RESID 123 (F): -1.910 0.067 0.893 0.474 0.405 0.181 RESID 124 (G): 0.404 ----- -1.117 0.424 ----- 0.851 RESID 125 (T): -2.036 -0.252 -0.347 1.295 ----- 0.237 RESID 126 (I): -0.795 -0.029 -0.172 1.545 1.068 -0.361 RESID 127 (G): -2.310 ----- -2.179 0.747 ----- 0.584 RESID 128 (M): -2.461 -0.077 0.075 0.103 -0.305 0.222 RESID 129 (F): -3.095 -0.235 0.633 0.595 -0.569 -0.024 RESID 130 (L): -1.652 0.213 -0.304 0.426 0.050 0.301 RESID 131 (Q): -0.949 0.014 ----- 2.034 -0.411 0.270 RESID 132 (P): ----- -0.023 0.704 2.863 -0.505 ----- RESID 133 (L): -1.060 -0.118 0.761 -0.388 -0.038 -0.478 RESID 134 (F): -1.857 -0.055 0.105 0.113 -0.154 0.300 RESID 135 (Q): -1.894 0.362 0.204 -1.534 0.861 -1.082 RESID 136 (E): 1.626 0.243 -0.140 -0.453 1.020 -0.415 DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 124 Average Difference: 0.935 +/- 2.148 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 133 Average Difference: 0.068 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 123 Average Difference: 0.283 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 132 Average Difference: -0.377 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 0.639 ppm Count: 116 Average Difference: -0.080 +/- 0.637 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 124 Average Difference: -0.183 +/- 0.458 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): N 124.656 124.656 121.194 3.462 RESID 3 (A): HA 4.206 4.206 4.364 -0.158 RESID 3 (A): C 178.133 178.133 177.025 1.108 RESID 3 (A): CA 53.685 53.685 53.263 0.422 RESID 3 (A): CB 19.083 19.083 19.252 -0.169 RESID 3 (A): H 8.402 8.402 7.716 0.686 RESID 4 (E): N 117.439 117.439 120.110 -2.671 RESID 4 (E): HA 4.129 4.129 4.311 -0.182 RESID 4 (E): C 176.534 176.534 175.803 0.731 RESID 4 (E): CA 57.424 57.424 55.688 1.736 RESID 4 (E): CB 29.884 29.884 29.625 0.259 RESID 4 (E): H 8.219 8.219 8.177 0.042 RESID 5 (E): N 118.815 118.815 118.405 0.410 RESID 5 (E): HA 4.211 4.211 3.925 0.286 RESID 5 (E): C 176.604 176.604 176.015 0.589 RESID 5 (E): CA 56.951 56.951 57.061 -0.110 RESID 5 (E): CB 29.962 29.962 28.312 1.650 RESID 5 (E): H 7.992 7.992 8.302 -0.310 RESID 6 (E): N 121.446 121.446 121.970 -0.524 RESID 6 (E): HA 4.184 4.184 4.052 0.132 RESID 6 (E): CA 57.421 57.421 60.122 -2.701 RESID 6 (E): CB 28.983 28.983 28.802 0.181 RESID 6 (E): H 8.148 8.148 8.716 -0.568 RESID 7 (P): HA 4.263 4.263 4.414 -0.151 RESID 7 (P): C 178.717 178.717 178.688 0.029 RESID 7 (P): CA 65.529 65.529 65.239 0.290 RESID 7 (P): CB 31.323 31.323 31.331 -0.008 RESID 8 (L): N 119.642 119.642 116.844 2.798 RESID 8 (L): HA 3.952 3.952 4.241 -0.289 RESID 8 (L): C 177.905 177.905 178.264 -0.359 RESID 8 (L): CA 57.931 57.931 57.056 0.875 RESID 8 (L): CB 41.773 41.773 40.843 0.930 RESID 8 (L): H 8.222 8.222 8.385 -0.163 RESID 9 (F): N 118.625 118.625 118.250 0.375 RESID 9 (F): HA 4.172 4.172 4.381 -0.209 RESID 9 (F): C 177.620 177.620 177.340 0.280 RESID 9 (F): CA 61.072 61.072 60.811 0.261 RESID 9 (F): CB 38.838 38.838 39.099 -0.261 RESID 9 (F): H 8.071 8.071 7.664 0.407 RESID 10 (Y): N 117.829 117.829 121.005 -3.176 RESID 10 (Y): HA 4.190 4.190 4.175 0.015 RESID 10 (Y): C 177.743 177.743 177.594 0.149 RESID 10 (Y): CA 61.209 61.209 62.156 -0.946 RESID 10 (Y): CB 38.715 38.715 38.928 -0.213 RESID 10 (Y): H 8.204 8.204 7.916 0.288 RESID 11 (T): N 115.545 115.545 114.431 1.114 RESID 11 (T): HA 3.875 3.875 4.050 -0.175 RESID 11 (T): C 175.937 175.937 176.495 -0.558 RESID 11 (T): CA 67.187 67.187 66.193 0.994 RESID 11 (T): CB 68.579 68.579 68.608 -0.029 RESID 11 (T): H 7.934 7.934 7.665 0.269 RESID 12 (I): N 120.096 120.096 120.724 -0.628 RESID 12 (I): HA 3.682 3.682 3.633 0.049 RESID 12 (I): C 175.863 175.863 177.497 -1.634 RESID 12 (I): CA 64.821 64.821 64.924 -0.103 RESID 12 (I): CB 37.956 37.956 37.572 0.384 RESID 12 (I): H 8.172 8.172 7.440 0.732 RESID 13 (N): N 114.444 114.444 117.580 -3.136 RESID 13 (N): HA 4.393 4.393 4.479 -0.086 RESID 13 (N): C 174.880 174.880 176.521 -1.641 RESID 13 (N): CA 55.257 55.257 55.711 -0.454 RESID 13 (N): CB 39.546 39.546 38.641 0.905 RESID 13 (N): H 7.731 7.731 7.595 0.136 RESID 14 (L): N 115.306 115.306 119.201 -3.895 RESID 14 (L): HA 4.346 4.346 4.376 -0.030 RESID 14 (L): C 177.427 177.427 177.535 -0.108 RESID 14 (L): CA 56.370 56.370 56.755 -0.385 RESID 14 (L): CB 41.766 41.766 42.635 -0.869 RESID 14 (L): H 7.381 7.381 7.222 0.159 RESID 15 (I): N 117.935 117.935 119.785 -1.850 RESID 15 (I): HA 3.598 3.598 3.649 -0.051 RESID 15 (I): CA 65.452 65.452 64.749 0.703 RESID 15 (I): CB 37.681 37.681 38.145 -0.464 RESID 15 (I): H 8.135 8.135 7.361 0.774 RESID 17 (P): HA 4.046 4.046 4.438 -0.392 RESID 17 (P): C 177.518 177.518 179.096 -1.578 RESID 17 (P): CA 66.645 66.645 65.703 0.942 RESID 17 (P): CB 30.966 30.966 31.207 -0.241 RESID 18 (C): N 113.411 113.411 118.146 -4.735 RESID 18 (C): HA 3.951 3.951 4.098 -0.147 RESID 18 (C): C 177.617 177.617 177.011 0.606 RESID 18 (C): CA 64.488 64.488 63.877 0.611 RESID 18 (C): CB 26.768 26.768 26.474 0.294 RESID 18 (C): H 7.338 7.338 7.579 -0.241 RESID 19 (V): N 121.720 121.720 119.174 2.546 RESID 19 (V): HA 3.521 3.521 3.660 -0.139 RESID 19 (V): C 178.069 178.069 178.225 -0.156 RESID 19 (V): CA 67.065 67.065 66.210 0.855 RESID 19 (V): CB 31.752 31.752 31.555 0.197 RESID 19 (V): H 8.587 8.587 7.901 0.686 RESID 20 (L): N 121.731 121.731 121.313 0.418 RESID 20 (L): HA 4.021 4.021 3.954 0.067 RESID 20 (L): C 177.989 177.989 178.748 -0.759 RESID 20 (L): CA 58.649 58.649 58.109 0.540 RESID 20 (L): CB 41.934 41.934 42.053 -0.119 RESID 20 (L): H 8.344 8.344 7.229 1.115 RESID 21 (I): N 117.403 117.403 118.579 -1.176 RESID 21 (I): HA 3.669 3.669 3.642 0.027 RESID 21 (I): C 176.947 176.947 178.347 -1.400 RESID 21 (I): CA 65.356 65.356 64.560 0.796 RESID 21 (I): CB 37.918 37.918 36.485 1.433 RESID 21 (I): H 8.371 8.371 8.537 -0.166 RESID 22 (T): N 115.544 115.544 115.229 0.315 RESID 22 (T): HA 3.681 3.681 3.966 -0.285 RESID 22 (T): C 176.073 176.073 177.022 -0.949 RESID 22 (T): CA 68.152 68.152 67.010 1.142 RESID 22 (T): CB 68.428 68.428 68.469 -0.041 RESID 22 (T): H 7.829 7.829 7.664 0.165 RESID 23 (S): N 116.192 116.192 117.777 -1.585 RESID 23 (S): HA 4.023 4.023 4.155 -0.132 RESID 23 (S): C 175.279 175.279 176.525 -1.246 RESID 23 (S): CA 63.884 63.884 61.356 2.528 RESID 23 (S): CB 62.971 62.971 62.946 0.025 RESID 23 (S): H 8.069 8.069 7.731 0.338 RESID 24 (L): N 120.855 120.855 121.638 -0.783 RESID 24 (L): HA 3.981 3.981 4.033 -0.052 RESID 24 (L): C 177.542 177.542 178.276 -0.734 RESID 24 (L): CA 58.036 58.036 58.659 -0.623 RESID 24 (L): CB 41.941 41.941 41.737 0.204 RESID 24 (L): H 7.858 7.858 7.856 0.002 RESID 25 (A): N 119.507 119.507 121.717 -2.210 RESID 25 (A): HA 3.940 3.940 4.176 -0.236 RESID 25 (A): C 177.915 177.915 180.033 -2.118 RESID 25 (A): CA 55.612 55.612 55.031 0.581 RESID 25 (A): CB 18.251 18.251 18.183 0.068 RESID 25 (A): H 8.141 8.141 7.567 0.574 RESID 26 (I): N 115.689 115.689 118.998 -3.309 RESID 26 (I): HA 3.798 3.798 3.771 0.027 RESID 26 (I): C 177.729 177.729 178.077 -0.348 RESID 26 (I): CA 65.340 65.340 64.948 0.392 RESID 26 (I): CB 37.830 37.830 38.024 -0.194 RESID 26 (I): H 8.012 8.012 7.555 0.457 RESID 27 (L): N 118.567 118.567 120.449 -1.882 RESID 27 (L): HA 4.006 4.006 4.035 -0.029 RESID 27 (L): C 178.364 178.364 179.024 -0.660 RESID 27 (L): CA 58.737 58.737 58.306 0.431 RESID 27 (L): CB 41.837 41.837 42.006 -0.169 RESID 27 (L): H 8.045 8.045 8.192 -0.147 RESID 28 (V): N 113.720 113.720 118.491 -4.771 RESID 28 (V): HA 3.575 3.575 3.700 -0.125 RESID 28 (V): C 177.809 177.809 178.048 -0.239 RESID 28 (V): CA 66.013 66.013 66.429 -0.416 RESID 28 (V): CB 32.050 32.050 31.458 0.592 RESID 28 (V): H 8.008 8.008 7.715 0.293 RESID 29 (F): N 115.458 115.458 117.747 -2.289 RESID 29 (F): HA 4.209 4.209 4.341 -0.132 RESID 29 (F): C 176.366 176.366 177.713 -1.347 RESID 29 (F): CA 60.858 60.858 61.348 -0.490 RESID 29 (F): CB 39.597 39.597 39.428 0.169 RESID 29 (F): H 7.915 7.915 7.733 0.182 RESID 30 (Y): N 115.649 115.649 116.272 -0.623 RESID 30 (Y): HA 4.241 4.241 4.600 -0.359 RESID 30 (Y): C 175.388 175.388 175.298 0.090 RESID 30 (Y): CA 59.386 59.386 59.455 -0.069 RESID 30 (Y): CB 39.640 39.640 39.145 0.495 RESID 30 (Y): H 8.002 8.002 7.674 0.328 RESID 31 (L): N 121.144 121.144 121.195 -0.051 RESID 31 (L): HA 4.448 4.448 4.791 -0.343 RESID 31 (L): CA 54.149 54.149 52.426 1.723 RESID 31 (L): CB 42.336 42.336 43.867 -1.531 RESID 31 (L): H 7.514 7.514 7.510 0.004 RESID 32 (P): C 176.530 176.530 176.195 0.335 RESID 33 (S): N 115.448 115.448 121.436 -5.988 RESID 33 (S): HA 4.317 4.317 4.624 -0.307 RESID 33 (S): C 174.174 174.174 173.215 0.959 RESID 33 (S): CA 59.954 59.954 57.651 2.303 RESID 33 (S): H 8.370 8.370 8.160 0.210 RESID 34 (D): N 119.694 119.694 123.578 -3.884 RESID 34 (D): HA 4.585 4.585 4.368 0.217 RESID 34 (D): C 175.971 175.971 176.245 -0.274 RESID 34 (D): CA 54.442 54.442 55.170 -0.728 RESID 34 (D): CB 41.240 41.240 41.044 0.196 RESID 34 (D): H 8.209 8.209 8.729 -0.520 RESID 35 (C): N 114.872 114.872 119.232 -4.360 RESID 35 (C): HA 4.203 4.203 4.575 -0.372 RESID 35 (C): C 175.147 175.147 176.741 -1.594 RESID 35 (C): CA 61.121 61.121 59.860 1.261 RESID 35 (C): CB 27.886 27.886 27.839 0.047 RESID 35 (C): H 7.750 7.750 8.518 -0.768 RESID 36 (G): N 110.059 110.059 108.291 1.768 RESID 36 (G): C 174.391 174.391 175.910 -1.519 RESID 36 (G): CA 46.287 46.287 46.366 -0.079 RESID 36 (G): H 8.357 8.357 8.386 -0.029 RESID 37 (E): N 121.785 121.785 120.794 0.991 RESID 37 (E): HA 4.066 4.066 4.047 0.019 RESID 37 (E): C 176.536 176.536 178.364 -1.828 RESID 37 (E): CA 58.526 58.526 59.143 -0.617 RESID 37 (E): CB 29.730 29.730 29.631 0.099 RESID 37 (E): H 8.359 8.359 8.406 -0.047 RESID 38 (K): N 123.927 123.927 119.672 4.255 RESID 38 (K): HA 4.123 4.123 3.999 0.124 RESID 38 (K): C 177.544 177.544 179.025 -1.481 RESID 38 (K): CA 58.569 58.569 58.774 -0.205 RESID 38 (K): CB 31.677 31.677 31.938 -0.261 RESID 38 (K): H 8.226 8.226 7.574 0.652 RESID 39 (M): N 117.932 117.932 117.460 0.472 RESID 39 (M): HA 4.135 4.135 4.148 -0.013 RESID 39 (M): C 178.602 178.602 178.394 0.208 RESID 39 (M): CA 58.851 58.851 59.323 -0.472 RESID 39 (M): CB 32.220 32.220 32.627 -0.407 RESID 39 (M): H 8.262 8.262 7.796 0.466 RESID 40 (T): N 117.201 117.201 116.710 0.491 RESID 40 (T): HA 3.673 3.673 4.004 -0.331 RESID 40 (T): C 175.927 175.927 176.438 -0.511 RESID 40 (T): CA 67.352 67.352 66.188 1.164 RESID 40 (T): H 8.341 8.341 7.469 0.872 RESID 41 (L): N 120.040 120.040 123.177 -3.137 RESID 41 (L): HA 4.052 4.052 4.107 -0.055 RESID 41 (L): C 177.809 177.809 177.824 -0.015 RESID 41 (L): CA 58.387 58.387 58.085 0.302 RESID 41 (L): H 8.181 8.181 7.608 0.573 RESID 42 (C): N 117.556 117.556 117.724 -0.168 RESID 42 (C): HA 3.952 3.952 4.056 -0.104 RESID 42 (C): C 176.460 176.460 177.143 -0.683 RESID 42 (C): CA 64.496 64.496 64.039 0.457 RESID 42 (C): CB 26.833 26.833 27.487 -0.654 RESID 42 (C): H 7.949 7.949 7.590 0.359 RESID 43 (I): N 117.336 117.336 119.144 -1.808 RESID 43 (I): HA 3.629 3.629 3.732 -0.103 RESID 43 (I): C 177.256 177.256 177.767 -0.511 RESID 43 (I): CA 65.075 65.075 64.579 0.496 RESID 43 (I): CB 37.944 37.944 37.617 0.327 RESID 43 (I): H 8.347 8.347 7.588 0.759 RESID 44 (S): N 116.243 116.243 116.784 -0.541 RESID 44 (S): HA 4.083 4.083 4.266 -0.183 RESID 44 (S): C 176.305 176.305 176.619 -0.314 RESID 44 (S): CA 63.348 63.348 61.745 1.603 RESID 44 (S): CB 62.954 62.954 63.368 -0.414 RESID 44 (S): H 8.064 8.064 7.798 0.266 RESID 45 (V): N 120.333 120.333 122.362 -2.029 RESID 45 (V): HA 3.516 3.516 3.829 -0.313 RESID 45 (V): C 177.247 177.247 177.583 -0.336 RESID 45 (V): CA 66.938 66.938 65.909 1.028 RESID 45 (V): CB 31.760 31.760 31.814 -0.054 RESID 45 (V): H 8.036 8.036 8.181 -0.145 RESID 46 (L): N 119.430 119.430 120.766 -1.336 RESID 46 (L): HA 3.948 3.948 4.206 -0.258 RESID 46 (L): C 180.032 180.032 178.328 1.704 RESID 46 (L): CA 58.526 58.526 57.853 0.673 RESID 46 (L): CB 41.985 41.985 41.684 0.301 RESID 46 (L): H 7.959 7.959 7.489 0.470 RESID 47 (L): N 121.110 121.110 120.936 0.174 RESID 47 (L): HA 3.998 3.998 4.041 -0.043 RESID 47 (L): C 177.985 177.985 178.654 -0.669 RESID 47 (L): CA 58.439 58.439 57.738 0.701 RESID 47 (L): CB 42.046 42.046 41.321 0.725 RESID 47 (L): H 8.695 8.695 7.602 1.093 RESID 48 (A): N 121.251 121.251 121.182 0.069 RESID 48 (A): HA 3.845 3.845 3.878 -0.033 RESID 48 (A): C 178.834 178.834 179.519 -0.685 RESID 48 (A): CA 55.709 55.709 55.044 0.666 RESID 48 (A): CB 18.133 18.133 18.015 0.118 RESID 48 (A): H 8.272 8.272 7.797 0.475 RESID 49 (L): N 116.290 116.290 119.475 -3.185 RESID 49 (L): HA 3.997 3.997 4.150 -0.153 RESID 49 (L): C 178.068 178.068 178.786 -0.718 RESID 49 (L): CA 58.308 58.308 58.276 0.032 RESID 49 (L): CB 41.946 41.946 42.045 -0.100 RESID 49 (L): H 8.526 8.526 7.666 0.860 RESID 50 (T): N 115.495 115.495 113.370 2.125 RESID 50 (T): HA 3.692 3.692 3.978 -0.286 RESID 50 (T): C 176.061 176.061 176.957 -0.896 RESID 50 (T): CA 68.786 68.786 65.951 2.836 RESID 50 (T): H 7.996 7.996 7.931 0.065 RESID 51 (V): N 119.977 119.977 122.472 -2.495 RESID 51 (V): HA 3.496 3.496 3.518 -0.022 RESID 51 (V): C 177.063 177.063 177.912 -0.849 RESID 51 (V): CA 67.363 67.363 66.464 0.899 RESID 51 (V): CB 31.618 31.618 31.469 0.149 RESID 51 (V): H 8.145 8.145 7.668 0.477 RESID 52 (F): N 118.836 118.836 118.681 0.155 RESID 52 (F): HA 4.102 4.102 4.160 -0.058 RESID 52 (F): C 176.721 176.721 177.874 -1.153 RESID 52 (F): CA 61.639 61.639 62.285 -0.646 RESID 52 (F): CB 39.329 39.329 38.299 1.030 RESID 52 (F): H 8.354 8.354 8.069 0.285 RESID 53 (L): N 117.271 117.271 119.989 -2.718 RESID 53 (L): HA 3.872 3.872 3.902 -0.030 RESID 53 (L): C 179.184 179.184 178.890 0.294 RESID 53 (L): CA 57.857 57.857 58.382 -0.525 RESID 53 (L): CB 41.995 41.995 41.950 0.045 RESID 53 (L): H 8.438 8.438 7.705 0.733 RESID 54 (L): N 119.310 119.310 118.819 0.491 RESID 54 (L): HA 4.007 4.007 3.901 0.106 RESID 54 (L): C 179.224 179.224 179.084 0.140 RESID 54 (L): CA 58.088 58.088 58.349 -0.261 RESID 54 (L): CB 42.029 42.029 41.784 0.245 RESID 54 (L): H 8.147 8.147 7.593 0.554 RESID 55 (L): N 118.400 118.400 119.988 -1.588 RESID 55 (L): HA 4.100 4.100 3.923 0.177 RESID 55 (L): C 178.974 178.974 179.200 -0.226 RESID 55 (L): CA 57.861 57.861 58.317 -0.456 RESID 55 (L): CB 41.972 41.972 42.140 -0.168 RESID 55 (L): H 8.096 8.096 7.816 0.280 RESID 56 (I): N 115.919 115.919 116.549 -0.630 RESID 56 (I): HA 3.856 3.856 3.943 -0.087 RESID 56 (I): C 176.763 176.763 178.336 -1.573 RESID 56 (I): CA 63.511 63.511 63.751 -0.240 RESID 56 (I): CB 37.689 37.689 37.527 0.162 RESID 56 (I): H 8.028 8.028 7.798 0.230 RESID 57 (S): N 114.862 114.862 115.777 -0.915 RESID 57 (S): HA 4.178 4.178 4.182 -0.004 RESID 57 (S): C 175.258 175.258 176.187 -0.929 RESID 57 (S): CA 60.946 60.946 61.431 -0.485 RESID 57 (S): CB 63.558 63.558 63.071 0.487 RESID 57 (S): H 7.689 7.689 8.441 -0.752 RESID 58 (K): N 118.080 118.080 117.724 0.356 RESID 58 (K): HA 4.287 4.287 4.439 -0.152 RESID 58 (K): C 176.668 176.668 177.574 -0.906 RESID 58 (K): CA 56.107 56.107 57.319 -1.212 RESID 58 (K): CB 32.064 32.064 33.170 -1.106 RESID 58 (K): H 7.595 7.595 7.550 0.045 RESID 59 (I): N 116.926 116.926 122.573 -5.647 RESID 59 (I): HA 4.034 4.034 4.327 -0.293 RESID 59 (I): C 175.226 175.226 175.336 -0.110 RESID 59 (I): CA 62.384 62.384 58.484 3.900 RESID 59 (I): CB 38.073 38.073 36.622 1.451 RESID 59 (I): H 7.706 7.706 7.505 0.201 RESID 60 (V): N 119.235 119.235 121.558 -2.323 RESID 60 (V): HA 4.326 4.326 4.056 0.270 RESID 60 (V): CA 59.747 59.747 60.096 -0.348 RESID 60 (V): CB 32.266 32.266 30.546 1.720 RESID 60 (V): H 7.586 7.586 7.641 -0.055 RESID 61 (P): HA 4.644 4.644 4.593 0.051 RESID 61 (P): CA 61.521 61.521 61.323 0.198 RESID 61 (P): CB 31.136 31.136 31.111 0.025 RESID 62 (P): HA 4.491 4.491 4.390 0.101 RESID 62 (P): C 176.912 176.912 176.549 0.363 RESID 62 (P): CA 63.243 63.243 63.984 -0.741 RESID 62 (P): CB 31.878 31.878 31.987 -0.109 RESID 63 (T): N 111.607 111.607 113.209 -1.602 RESID 63 (T): HA 4.447 4.447 4.446 0.001 RESID 63 (T): C 174.725 174.725 173.162 1.563 RESID 63 (T): CA 61.245 61.245 62.038 -0.792 RESID 63 (T): CB 69.807 69.807 69.237 0.570 RESID 63 (T): H 7.915 7.915 7.684 0.231 RESID 64 (S): N 116.516 116.516 122.539 -6.023 RESID 64 (S): HA 4.411 4.411 4.774 -0.363 RESID 64 (S): C 174.580 174.580 175.315 -0.735 RESID 64 (S): CA 58.608 58.608 57.675 0.933 RESID 64 (S): CB 63.742 63.742 63.729 0.013 RESID 64 (S): H 8.127 8.127 8.639 -0.512 RESID 65 (S): N 116.921 116.921 117.708 -0.787 RESID 65 (S): HA 4.453 4.453 4.399 0.054 RESID 65 (S): C 174.100 174.100 174.759 -0.659 RESID 65 (S): CA 58.584 58.584 59.916 -1.332 RESID 65 (S): CB 63.668 63.668 63.612 0.056 RESID 65 (S): H 8.169 8.169 8.200 -0.031 RESID 66 (D): N 120.478 120.478 121.165 -0.687 RESID 66 (D): HA 4.624 4.624 4.676 -0.052 RESID 66 (D): C 175.730 175.730 174.614 1.116 RESID 66 (D): CA 54.245 54.245 54.515 -0.270 RESID 66 (D): CB 41.195 41.195 42.009 -0.814 RESID 66 (D): H 8.154 8.154 7.877 0.277 RESID 67 (S): N 115.159 115.159 118.519 -3.360 RESID 67 (S): HA 4.528 4.528 4.255 0.273 RESID 67 (S): CA 56.493 56.493 58.414 -1.921 RESID 67 (S): CB 63.604 63.604 62.515 1.089 RESID 67 (S): H 7.930 7.930 8.514 -0.584 RESID 68 (P): HA 4.395 4.395 4.592 -0.197 RESID 68 (P): C 176.652 176.652 176.768 -0.116 RESID 68 (P): CA 63.593 63.593 62.337 1.256 RESID 68 (P): CB 31.352 31.352 32.704 -1.352 RESID 69 (S): N 115.859 115.859 113.456 2.403 RESID 69 (S): HA 4.436 4.436 4.089 0.347 RESID 69 (S): C 174.611 174.611 175.948 -1.337 RESID 69 (S): CA 58.264 58.264 59.422 -1.159 RESID 69 (S): CB 63.919 63.919 64.124 -0.205 RESID 69 (S): H 8.256 8.256 8.454 -0.198 RESID 70 (V): N 117.241 117.241 118.689 -1.448 RESID 70 (V): HA 3.802 3.802 4.030 -0.228 RESID 70 (V): C 177.772 177.772 177.353 0.419 RESID 70 (V): CA 66.644 66.644 64.959 1.685 RESID 70 (V): CB 31.896 31.896 31.427 0.469 RESID 70 (V): H 8.211 8.211 8.085 0.126 RESID 71 (G): N 106.999 106.999 108.047 -1.048 RESID 71 (G): C 175.551 175.551 175.937 -0.386 RESID 71 (G): CA 47.245 47.245 46.811 0.434 RESID 71 (G): H 8.566 8.566 8.259 0.307 RESID 72 (E): N 121.376 121.376 122.170 -0.794 RESID 72 (E): HA 3.889 3.889 4.099 -0.210 RESID 72 (E): C 178.495 178.495 179.052 -0.557 RESID 72 (E): CA 60.118 60.118 59.226 0.892 RESID 72 (E): CB 29.590 29.590 29.101 0.489 RESID 72 (E): H 7.919 7.919 8.184 -0.265 RESID 73 (Y): N 117.643 117.643 118.474 -0.831 RESID 73 (Y): HA 4.062 4.062 4.178 -0.116 RESID 73 (Y): C 179.921 179.921 178.620 1.301 RESID 73 (Y): CA 62.130 62.130 59.711 2.419 RESID 73 (Y): CB 38.917 38.917 37.433 1.484 RESID 73 (Y): H 8.095 8.095 7.321 0.774 RESID 74 (L): N 121.712 121.712 119.272 2.440 RESID 74 (L): HA 4.063 4.063 3.875 0.188 RESID 74 (L): C 178.385 178.385 179.009 -0.624 RESID 74 (L): CA 58.474 58.474 57.570 0.904 RESID 74 (L): CB 41.938 41.938 41.713 0.225 RESID 74 (L): H 8.615 8.615 7.531 1.084 RESID 75 (M): N 119.087 119.087 119.097 -0.010 RESID 75 (M): HA 4.056 4.056 4.071 -0.015 RESID 75 (M): C 177.851 177.851 178.289 -0.438 RESID 75 (M): CA 59.166 59.166 58.743 0.423 RESID 75 (M): CB 32.093 32.093 32.297 -0.204 RESID 75 (M): H 8.362 8.362 7.735 0.627 RESID 76 (F): N 117.788 117.788 117.951 -0.163 RESID 76 (F): HA 4.105 4.105 4.231 -0.126 RESID 76 (F): C 177.305 177.305 177.298 0.007 RESID 76 (F): CA 61.376 61.376 62.271 -0.895 RESID 76 (F): CB 38.961 38.961 38.663 0.298 RESID 76 (F): H 8.471 8.471 7.951 0.520 RESID 77 (T): N 115.298 115.298 115.319 -0.021 RESID 77 (T): HA 3.673 3.673 4.004 -0.331 RESID 77 (T): C 176.057 176.057 176.289 -0.232 RESID 77 (T): CA 68.423 68.423 67.273 1.150 RESID 77 (T): CB 68.204 68.204 68.830 -0.626 RESID 77 (T): H 8.179 8.179 7.360 0.819 RESID 78 (M): N 119.204 119.204 121.076 -1.872 RESID 78 (M): HA 4.092 4.092 4.136 -0.044 RESID 78 (M): C 179.421 179.421 178.135 1.286 RESID 78 (M): CA 58.810 58.810 59.740 -0.930 RESID 78 (M): CB 32.176 32.176 31.764 0.412 RESID 78 (M): H 8.310 8.310 7.993 0.317 RESID 79 (V): N 122.115 122.115 119.483 2.632 RESID 79 (V): HA 3.492 3.492 3.716 -0.224 RESID 79 (V): C 176.866 176.866 177.966 -1.100 RESID 79 (V): CA 67.374 67.374 65.554 1.820 RESID 79 (V): CB 31.615 31.615 31.785 -0.170 RESID 79 (V): H 8.239 8.239 7.525 0.714 RESID 80 (L): N 120.240 120.240 120.508 -0.268 RESID 80 (L): HA 3.939 3.939 4.062 -0.123 RESID 80 (L): C 180.078 180.078 179.449 0.629 RESID 80 (L): CA 58.597 58.597 58.024 0.573 RESID 80 (L): CB 41.941 41.941 41.058 0.883 RESID 80 (L): H 8.058 8.058 7.393 0.665 RESID 81 (V): N 120.008 120.008 119.008 1.000 RESID 81 (V): HA 3.458 3.458 3.663 -0.205 RESID 81 (V): C 177.670 177.670 178.150 -0.480 RESID 81 (V): CA 67.337 67.337 67.308 0.029 RESID 81 (V): CB 31.615 31.615 31.849 -0.234 RESID 81 (V): H 8.800 8.800 8.599 0.201 RESID 82 (T): N 116.872 116.872 117.313 -0.441 RESID 82 (T): HA 3.676 3.676 3.924 -0.248 RESID 82 (T): C 176.268 176.268 176.775 -0.507 RESID 82 (T): CA 68.590 68.590 67.289 1.301 RESID 82 (T): CB 68.468 68.468 68.562 -0.094 RESID 82 (T): H 8.109 8.109 8.158 -0.049 RESID 83 (F): N 119.777 119.777 120.666 -0.889 RESID 83 (F): HA 4.081 4.081 4.362 -0.281 RESID 83 (F): C 178.015 178.015 177.693 0.322 RESID 83 (F): CA 61.612 61.612 62.107 -0.495 RESID 83 (F): CB 38.686 38.686 38.984 -0.298 RESID 83 (F): H 8.754 8.754 7.882 0.872 RESID 84 (S): N 117.769 117.769 115.111 2.658 RESID 84 (S): HA 4.091 4.091 4.299 -0.208 RESID 84 (S): C 175.899 175.899 176.561 -0.662 RESID 84 (S): CA 63.269 63.269 62.821 0.448 RESID 84 (S): CB 62.962 62.962 63.252 -0.290 RESID 84 (S): H 8.335 8.335 7.888 0.447 RESID 85 (I): N 122.986 122.986 122.184 0.802 RESID 85 (I): HA 3.649 3.649 3.752 -0.103 RESID 85 (I): C 177.778 177.778 177.804 -0.026 RESID 85 (I): CA 65.504 65.504 64.642 0.861 RESID 85 (I): CB 38.115 38.115 37.216 0.899 RESID 85 (I): H 8.187 8.187 8.027 0.160 RESID 86 (V): N 117.289 117.289 119.200 -1.911 RESID 86 (V): HA 3.509 3.509 3.539 -0.030 RESID 86 (V): C 177.816 177.816 178.130 -0.314 RESID 86 (V): CA 67.047 67.047 67.015 0.032 RESID 86 (V): CB 31.597 31.597 31.558 0.039 RESID 86 (V): H 8.367 8.367 7.660 0.707 RESID 87 (T): N 116.788 116.788 115.942 0.846 RESID 87 (T): HA 3.758 3.758 3.924 -0.166 RESID 87 (T): C 176.095 176.095 176.787 -0.692 RESID 87 (T): CA 67.248 67.248 66.842 0.406 RESID 87 (T): H 8.007 8.007 7.651 0.356 RESID 88 (S): N 116.157 116.157 117.631 -1.474 RESID 88 (S): HA 4.018 4.018 4.172 -0.154 RESID 88 (S): C 174.932 174.932 176.602 -1.670 RESID 88 (S): CA 62.717 62.717 62.168 0.549 RESID 88 (S): CB 62.954 62.954 62.840 0.113 RESID 88 (S): H 7.662 7.662 8.160 -0.498 RESID 89 (V): N 117.956 117.956 120.654 -2.698 RESID 89 (V): HA 3.516 3.516 3.844 -0.328 RESID 89 (V): CA 67.266 67.266 65.821 1.445 RESID 89 (V): H 8.274 8.274 7.684 0.590 RESID 90 (C): N 116.319 116.319 119.878 -3.559 RESID 90 (C): HA 4.229 4.229 4.201 0.028 RESID 90 (C): C 175.174 175.174 177.023 -1.849 RESID 90 (C): CA 62.618 62.618 63.057 -0.439 RESID 90 (C): CB 26.791 26.791 27.296 -0.505 RESID 90 (C): H 7.654 7.654 7.595 0.059 RESID 91 (V): N 115.534 115.534 118.506 -2.972 RESID 91 (V): HA 3.626 3.626 3.789 -0.163 RESID 91 (V): C 176.038 176.038 177.226 -1.188 RESID 91 (V): CA 63.608 63.608 65.499 -1.891 RESID 91 (V): CB 31.922 31.922 32.246 -0.324 RESID 91 (V): H 7.760 7.760 7.809 -0.049 RESID 92 (L): N 119.713 119.713 118.732 0.981 RESID 92 (L): HA 4.240 4.240 4.056 0.184 RESID 92 (L): C 176.769 176.769 176.590 0.179 RESID 92 (L): CA 55.590 55.590 56.976 -1.386 RESID 92 (L): CB 41.932 41.932 42.865 -0.933 RESID 92 (L): H 7.732 7.732 7.565 0.167 RESID 93 (N): N 117.817 117.817 115.461 2.356 RESID 93 (N): HA 4.676 4.676 4.823 -0.147 RESID 93 (N): C 174.955 174.955 173.186 1.769 RESID 93 (N): CA 53.255 53.255 52.626 0.629 RESID 93 (N): CB 39.508 39.508 41.064 -1.556 RESID 93 (N): H 7.916 7.916 8.260 -0.344 RESID 94 (V): N 118.650 118.650 121.488 -2.838 RESID 94 (V): HA 4.024 4.024 4.373 -0.349 RESID 94 (V): C 175.740 175.740 173.665 2.075 RESID 94 (V): CA 62.532 62.532 62.856 -0.324 RESID 94 (V): CB 32.632 32.632 33.714 -1.082 RESID 94 (V): H 7.730 7.730 8.373 -0.643 RESID 95 (H): N 121.293 121.293 124.390 -3.097 RESID 95 (H): HA 4.619 4.619 4.763 -0.144 RESID 95 (H): C 174.146 174.146 174.280 -0.134 RESID 95 (H): CA 55.582 55.582 55.738 -0.156 RESID 95 (H): CB 29.755 29.755 31.382 -1.627 RESID 95 (H): H 8.341 8.341 8.347 -0.006 RESID 96 (H): N 122.728 122.728 118.666 4.062 RESID 96 (H): HA 4.635 4.635 4.458 0.177 RESID 96 (H): CA 55.582 55.582 56.787 -1.205 RESID 96 (H): CB 29.773 29.773 30.282 -0.509 RESID 96 (H): H 8.333 8.333 8.431 -0.098 RESID 97 (R): HA 4.295 4.295 4.519 -0.224 RESID 97 (R): C 175.776 175.776 174.722 1.054 RESID 97 (R): CA 56.230 56.230 55.492 0.738 RESID 97 (R): CB 31.030 31.030 32.300 -1.270 RESID 98 (S): N 118.439 118.439 118.075 0.364 RESID 98 (S): HA 4.736 4.736 4.593 0.143 RESID 98 (S): CA 56.614 56.614 56.973 -0.359 RESID 98 (S): CB 63.622 63.622 63.814 -0.192 RESID 98 (S): H 8.250 8.250 8.593 -0.343 RESID 99 (P): HA 4.394 4.394 4.398 -0.004 RESID 99 (P): C 176.879 176.879 176.826 0.053 RESID 99 (P): CA 63.697 63.697 64.020 -0.323 RESID 99 (P): CB 32.046 32.046 32.135 -0.089 RESID 100 (E): N 120.297 120.297 118.384 1.913 RESID 100 (E): HA 4.299 4.299 4.534 -0.235 RESID 100 (E): C 176.576 176.576 175.932 0.644 RESID 100 (E): CA 56.467 56.467 55.621 0.846 RESID 100 (E): CB 29.944 29.944 31.187 -1.243 RESID 100 (E): H 8.391 8.391 7.985 0.406 RESID 101 (T): N 114.144 114.144 112.215 1.929 RESID 101 (T): HA 4.280 4.280 4.585 -0.305 RESID 101 (T): C 174.515 174.515 174.178 0.337 RESID 101 (T): CA 61.975 61.975 61.590 0.385 RESID 101 (T): CB 69.817 69.817 69.384 0.433 RESID 101 (T): H 7.946 7.946 8.449 -0.503 RESID 102 (H): N 120.429 120.429 120.656 -0.227 RESID 102 (H): HA 4.750 4.750 4.545 0.205 RESID 102 (H): C 174.764 174.764 175.672 -0.908 RESID 102 (H): CA 55.685 55.685 57.379 -1.694 RESID 102 (H): CB 29.245 29.245 30.605 -1.360 RESID 102 (H): H 8.459 8.459 8.032 0.427 RESID 103 (T): N 114.319 114.319 115.250 -0.931 RESID 103 (T): HA 4.345 4.345 4.408 -0.063 RESID 103 (T): C 175.087 175.087 174.506 0.581 RESID 103 (T): CA 61.976 61.976 62.984 -1.008 RESID 103 (T): CB 69.831 69.831 69.305 0.526 RESID 103 (T): H 8.068 8.068 7.903 0.165 RESID 104 (G): N 111.143 111.143 111.400 -0.257 RESID 104 (G): C 174.757 174.757 173.386 1.371 RESID 104 (G): CA 45.602 45.602 44.519 1.083 RESID 104 (G): H 8.389 8.389 8.224 0.165 RESID 105 (G): N 108.642 108.642 108.075 0.567 RESID 105 (G): C 174.892 174.892 174.780 0.112 RESID 105 (G): CA 45.602 45.602 44.748 0.854 RESID 105 (G): H 8.272 8.272 8.271 0.001 RESID 106 (G): N 108.820 108.820 111.956 -3.136 RESID 106 (G): C 174.886 174.886 174.966 -0.080 RESID 106 (G): CA 45.602 45.602 45.323 0.279 RESID 106 (G): H 8.359 8.359 8.363 -0.004 RESID 107 (G): N 108.550 108.550 111.352 -2.802 RESID 107 (G): C 174.886 174.886 174.591 0.295 RESID 107 (G): CA 45.602 45.602 45.175 0.428 RESID 107 (G): H 8.338 8.338 8.177 0.161 RESID 108 (G): N 108.519 108.519 108.830 -0.311 RESID 108 (G): C 175.411 175.411 174.806 0.605 RESID 108 (G): CA 45.807 45.807 44.642 1.165 RESID 108 (G): H 8.336 8.336 8.375 -0.039 RESID 109 (I): N 120.914 120.914 121.595 -0.681 RESID 109 (I): HA 3.976 3.976 3.810 0.166 RESID 109 (I): C 176.019 176.019 175.911 0.108 RESID 109 (I): CA 62.927 62.927 64.202 -1.275 RESID 109 (I): CB 38.073 38.073 37.955 0.118 RESID 109 (I): H 8.233 8.233 7.920 0.313 RESID 110 (D): N 121.149 121.149 120.094 1.055 RESID 110 (D): HA 4.252 4.252 4.235 0.017 RESID 110 (D): C 177.648 177.648 178.602 -0.954 RESID 110 (D): CA 56.801 56.801 57.942 -1.141 RESID 110 (D): CB 40.181 40.181 40.107 0.074 RESID 110 (D): H 8.369 8.369 8.680 -0.311 RESID 111 (R): N 119.198 119.198 120.204 -1.006 RESID 111 (R): HA 3.989 3.989 4.186 -0.197 RESID 111 (R): C 177.502 177.502 178.901 -1.399 RESID 111 (R): CA 58.720 58.720 58.501 0.220 RESID 111 (R): CB 30.103 30.103 29.968 0.135 RESID 111 (R): H 7.835 7.835 7.605 0.230 RESID 112 (L): N 118.935 118.935 120.907 -1.972 RESID 112 (L): HA 4.003 4.003 4.043 -0.040 RESID 112 (L): C 178.356 178.356 178.511 -0.155 RESID 112 (L): CA 58.235 58.235 58.074 0.161 RESID 112 (L): CB 41.743 41.743 41.977 -0.234 RESID 112 (L): H 7.783 7.783 7.619 0.164 RESID 113 (F): N 116.117 116.117 119.946 -3.829 RESID 113 (F): HA 4.084 4.084 4.108 -0.024 RESID 113 (F): C 177.092 177.092 177.328 -0.236 RESID 113 (F): CA 62.392 62.392 61.483 0.909 RESID 113 (F): CB 38.891 38.891 39.032 -0.142 RESID 113 (F): H 8.072 8.072 8.072 -0.000 RESID 114 (L): N 118.710 118.710 119.653 -0.943 RESID 114 (L): HA 4.001 4.001 3.641 0.360 RESID 114 (L): C 178.210 178.210 178.349 -0.139 RESID 114 (L): CA 58.509 58.509 59.102 -0.593 RESID 114 (L): CB 41.784 41.784 41.684 0.100 RESID 114 (L): H 7.881 7.881 7.970 -0.089 RESID 115 (W): N 117.801 117.801 121.164 -3.363 RESID 115 (W): HA 4.282 4.282 4.222 0.060 RESID 115 (W): C 178.536 178.536 178.432 0.104 RESID 115 (W): CA 60.744 60.744 62.016 -1.272 RESID 115 (W): CB 29.125 29.125 29.482 -0.357 RESID 115 (W): H 7.925 7.925 8.223 -0.298 RESID 116 (I): N 118.212 118.212 116.275 1.937 RESID 116 (I): HA 3.694 3.694 3.536 0.158 RESID 116 (I): C 177.423 177.423 177.970 -0.547 RESID 116 (I): CA 65.987 65.987 64.817 1.171 RESID 116 (I): CB 38.151 38.151 37.390 0.761 RESID 116 (I): H 8.355 8.355 7.977 0.378 RESID 117 (F): N 119.509 119.509 120.238 -0.729 RESID 117 (F): HA 4.094 4.094 4.150 -0.056 RESID 117 (F): C 177.389 177.389 177.389 0.000 RESID 117 (F): CA 61.945 61.945 61.174 0.771 RESID 117 (F): CB 38.939 38.939 38.910 0.029 RESID 117 (F): H 8.419 8.419 7.372 1.047 RESID 118 (V): N 118.927 118.927 119.955 -1.028 RESID 118 (V): HA 3.510 3.510 3.522 -0.012 RESID 118 (V): C 177.452 177.452 177.339 0.113 RESID 118 (V): CA 67.440 67.440 66.609 0.831 RESID 118 (V): CB 31.462 31.462 31.778 -0.316 RESID 118 (V): H 8.509 8.509 8.108 0.401 RESID 119 (F): N 118.638 118.638 120.805 -2.167 RESID 119 (F): HA 4.040 4.040 3.958 0.082 RESID 119 (F): C 177.403 177.403 176.884 0.519 RESID 119 (F): CA 62.603 62.603 61.643 0.960 RESID 119 (F): CB 39.145 39.145 38.812 0.333 RESID 119 (F): H 8.477 8.477 8.295 0.182 RESID 120 (V): N 118.660 118.660 119.043 -0.383 RESID 120 (V): HA 3.467 3.467 3.545 -0.078 RESID 120 (V): C 177.851 177.851 176.781 1.070 RESID 120 (V): CA 67.436 67.436 65.508 1.928 RESID 120 (V): CB 31.659 31.659 31.619 0.040 RESID 120 (V): H 8.705 8.705 7.611 1.094 RESID 121 (C): N 117.055 117.055 116.973 0.082 RESID 121 (C): HA 3.902 3.902 4.094 -0.192 RESID 121 (C): C 177.629 177.629 176.184 1.445 RESID 121 (C): CA 64.339 64.339 61.492 2.847 RESID 121 (C): CB 26.789 26.789 25.570 1.219 RESID 121 (C): H 7.981 7.981 7.384 0.597 RESID 122 (V): N 120.422 120.422 120.761 -0.339 RESID 122 (V): HA 3.479 3.479 3.717 -0.238 RESID 122 (V): C 176.923 176.923 177.564 -0.641 RESID 122 (V): CA 67.261 67.261 66.284 0.977 RESID 122 (V): CB 32.126 32.126 31.465 0.661 RESID 122 (V): H 8.487 8.487 7.471 1.016 RESID 123 (F): N 117.927 117.927 119.519 -1.592 RESID 123 (F): HA 4.034 4.034 4.021 0.013 RESID 123 (F): C 178.151 178.151 177.353 0.798 RESID 123 (F): CA 62.094 62.094 61.266 0.829 RESID 123 (F): CB 38.637 38.637 38.540 0.097 RESID 123 (F): H 8.630 8.630 8.086 0.544 RESID 124 (G): N 106.539 106.539 105.980 0.559 RESID 124 (G): C 174.290 174.290 175.474 -1.184 RESID 124 (G): CA 47.551 47.551 47.090 0.461 RESID 124 (G): H 8.689 8.689 7.695 0.994 RESID 125 (T): N 117.059 117.059 119.114 -2.055 RESID 125 (T): HA 3.649 3.649 3.939 -0.290 RESID 125 (T): C 176.231 176.231 176.499 -0.268 RESID 125 (T): CA 67.989 67.989 66.632 1.357 RESID 125 (T): H 7.553 7.553 7.348 0.205 RESID 126 (I): N 119.538 119.538 119.578 -0.040 RESID 126 (I): HA 3.648 3.648 3.768 -0.120 RESID 126 (I): C 177.976 177.976 177.750 0.226 RESID 126 (I): CA 65.715 65.715 64.585 1.130 RESID 126 (I): CB 37.830 37.830 37.367 0.463 RESID 126 (I): H 8.003 8.003 8.049 -0.046 RESID 127 (G): N 105.404 105.404 108.853 -3.449 RESID 127 (G): C 174.597 174.597 175.332 -0.735 RESID 127 (G): CA 47.569 47.569 46.622 0.947 RESID 127 (G): H 8.438 8.438 7.203 1.235 RESID 128 (M): N 117.893 117.893 117.595 0.298 RESID 128 (M): HA 4.153 4.153 4.305 -0.152 RESID 128 (M): C 177.815 177.815 177.230 0.585 RESID 128 (M): CA 58.198 58.198 57.637 0.561 RESID 128 (M): CB 32.113 32.113 32.744 -0.631 RESID 128 (M): H 7.821 7.821 7.271 0.550 RESID 129 (F): N 116.018 116.018 119.833 -3.815 RESID 129 (F): HA 4.134 4.134 4.335 -0.201 RESID 129 (F): C 175.863 175.863 176.918 -1.055 RESID 129 (F): CA 59.815 59.815 60.456 -0.641 RESID 129 (F): CB 39.090 39.090 40.248 -1.158 RESID 129 (F): H 7.797 7.797 7.659 0.138 RESID 130 (L): N 115.806 115.806 119.400 -3.594 RESID 130 (L): HA 4.338 4.338 4.292 0.046 RESID 130 (L): C 177.219 177.219 177.216 0.003 RESID 130 (L): CA 55.467 55.467 54.253 1.214 RESID 130 (L): CB 42.424 42.424 42.253 0.171 RESID 130 (L): H 7.745 7.745 7.904 -0.159 RESID 131 (Q): N 118.630 118.630 119.540 -0.910 RESID 131 (Q): HA 4.104 4.104 4.068 0.036 RESID 131 (Q): CA 60.319 60.319 57.976 2.343 RESID 131 (Q): CB 26.821 26.821 27.265 -0.444 RESID 131 (Q): H 7.808 7.808 7.540 0.268 RESID 132 (P): HA 4.373 4.373 4.398 -0.025 RESID 132 (P): C 177.739 177.739 177.114 0.625 RESID 132 (P): CA 65.383 65.383 62.366 3.017 RESID 132 (P): CB 31.526 31.526 32.299 -0.773 RESID 133 (L): N 115.632 115.632 117.542 -1.910 RESID 133 (L): HA 4.064 4.064 4.058 0.006 RESID 133 (L): C 176.918 176.918 176.751 0.167 RESID 133 (L): CA 56.401 56.401 57.123 -0.722 RESID 133 (L): CB 41.989 41.989 42.048 -0.059 RESID 133 (L): H 7.689 7.689 8.319 -0.630 RESID 134 (F): N 114.807 114.807 116.338 -1.531 RESID 134 (F): HA 4.529 4.529 4.513 0.016 RESID 134 (F): C 175.245 175.245 175.462 -0.217 RESID 134 (F): CA 57.738 57.738 58.742 -1.004 RESID 134 (F): CB 39.609 39.609 39.221 0.389 RESID 134 (F): H 7.679 7.679 7.606 0.073 RESID 135 (Q): N 118.318 118.318 118.539 -0.221 RESID 135 (Q): HA 4.315 4.315 4.439 -0.124 RESID 135 (Q): C 175.361 175.361 175.013 0.348 RESID 135 (Q): CA 56.107 56.107 55.816 0.291 RESID 135 (Q): CB 29.866 29.866 30.245 -0.379 RESID 135 (Q): H 7.651 7.651 8.115 -0.464 RESID 136 (E): N 120.684 120.684 120.076 0.608 RESID 136 (E): HA 4.311 4.311 4.122 0.189 RESID 136 (E): C 175.153 175.153 175.496 -0.343 RESID 136 (E): CA 56.475 56.475 57.263 -0.788 RESID 136 (E): CB 30.232 30.232 28.827 1.405 RESID 136 (E): H 8.109 8.109 8.521 -0.412 N HA C CA CB H RESID 4 (E): -2.671 -0.182 0.731 1.736 0.259 0.042 RESID 5 (E): 0.410 0.286 0.589 -0.110 1.650 -0.310 RESID 6 (E): -0.524 0.132 ----- -2.701 0.181 -0.568 RESID 7 (P): ----- -0.151 0.029 0.290 -0.008 ----- RESID 8 (L): 2.798 -0.289 -0.359 0.875 0.930 -0.163 RESID 9 (F): 0.375 -0.209 0.280 0.261 -0.261 0.407 RESID 10 (Y): -3.176 0.015 0.149 -0.946 -0.213 0.288 RESID 11 (T): 1.114 -0.175 -0.558 0.994 -0.029 0.269 RESID 12 (I): -0.628 0.049 -1.634 -0.103 0.384 0.732 RESID 13 (N): -3.136 -0.086 -1.641 -0.454 0.905 0.136 RESID 14 (L): -3.895 -0.030 -0.108 -0.385 -0.869 0.159 RESID 15 (I): -1.850 -0.051 ----- 0.703 -0.464 0.774 RESID 17 (P): ----- -0.392 -1.578 0.942 -0.241 ----- RESID 18 (C): -4.735 -0.147 0.606 0.611 0.294 -0.241 RESID 19 (V): 2.546 -0.139 -0.156 0.855 0.197 0.686 RESID 20 (L): 0.418 0.067 -0.759 0.540 -0.119 1.115 RESID 21 (I): -1.176 0.027 -1.400 0.796 1.433 -0.166 RESID 22 (T): 0.315 -0.285 -0.949 1.142 -0.041 0.165 RESID 23 (S): -1.585 -0.132 -1.246 2.528 0.025 0.338 RESID 24 (L): -0.783 -0.052 -0.734 -0.623 0.204 0.002 RESID 25 (A): -2.210 -0.236 -2.118 0.581 0.068 0.574 RESID 26 (I): -3.309 0.027 -0.348 0.392 -0.194 0.457 RESID 27 (L): -1.882 -0.029 -0.660 0.431 -0.169 -0.147 RESID 28 (V): -4.771 -0.125 -0.239 -0.416 0.592 0.293 RESID 29 (F): -2.289 -0.132 -1.347 -0.490 0.169 0.182 RESID 30 (Y): -0.623 -0.359 0.090 -0.069 0.495 0.328 RESID 31 (L): -0.051 -0.343 ----- 1.723 -1.531 0.004 RESID 32 (P): ----- ----- 0.335 ----- ----- ----- RESID 33 (S): -5.988 -0.307 0.959 2.303 ----- 0.210 RESID 34 (D): -3.884 0.217 -0.274 -0.728 0.196 -0.520 RESID 35 (C): -4.360 -0.372 -1.594 1.261 0.047 -0.768 RESID 36 (G): 1.768 ----- -1.519 -0.079 ----- -0.029 RESID 37 (E): 0.991 0.019 -1.828 -0.617 0.099 -0.047 RESID 38 (K): 4.255 0.124 -1.481 -0.205 -0.261 0.652 RESID 39 (M): 0.472 -0.013 0.208 -0.472 -0.407 0.466 RESID 40 (T): 0.491 -0.331 -0.511 1.164 ----- 0.872 RESID 41 (L): -3.137 -0.055 -0.015 0.302 ----- 0.573 RESID 42 (C): -0.168 -0.104 -0.683 0.457 -0.654 0.359 RESID 43 (I): -1.808 -0.103 -0.511 0.496 0.327 0.759 RESID 44 (S): -0.541 -0.183 -0.314 1.603 -0.414 0.266 RESID 45 (V): -2.029 -0.313 -0.336 1.028 -0.054 -0.145 RESID 46 (L): -1.336 -0.258 1.704 0.673 0.301 0.470 RESID 47 (L): 0.174 -0.043 -0.669 0.701 0.725 1.093 RESID 48 (A): 0.069 -0.033 -0.685 0.666 0.118 0.475 RESID 49 (L): -3.185 -0.153 -0.718 0.032 -0.100 0.860 RESID 50 (T): 2.125 -0.286 -0.896 2.836 ----- 0.065 RESID 51 (V): -2.495 -0.022 -0.849 0.899 0.149 0.477 RESID 52 (F): 0.155 -0.058 -1.153 -0.646 1.030 0.285 RESID 53 (L): -2.718 -0.030 0.294 -0.525 0.045 0.733 RESID 54 (L): 0.491 0.106 0.140 -0.261 0.245 0.554 RESID 55 (L): -1.588 0.177 -0.226 -0.456 -0.168 0.280 RESID 56 (I): -0.630 -0.087 -1.573 -0.240 0.162 0.230 RESID 57 (S): -0.915 -0.004 -0.929 -0.485 0.487 -0.752 RESID 58 (K): 0.356 -0.152 -0.906 -1.212 -1.106 0.045 RESID 59 (I): -5.647 -0.293 -0.110 3.900 1.451 0.201 RESID 60 (V): -2.323 0.270 ----- -0.348 1.720 -0.055 RESID 61 (P): ----- 0.051 ----- 0.198 0.025 ----- RESID 62 (P): ----- 0.101 0.363 -0.741 -0.109 ----- RESID 63 (T): -1.602 0.001 1.563 -0.792 0.570 0.231 RESID 64 (S): -6.023 -0.363 -0.735 0.933 0.013 -0.512 RESID 65 (S): -0.787 0.054 -0.659 -1.332 0.056 -0.031 RESID 66 (D): -0.687 -0.052 1.116 -0.270 -0.814 0.277 RESID 67 (S): -3.360 0.273 ----- -1.921 1.089 -0.584 RESID 68 (P): ----- -0.197 -0.116 1.256 -1.352 ----- RESID 69 (S): 2.403 0.347 -1.337 -1.159 -0.205 -0.198 RESID 70 (V): -1.448 -0.228 0.419 1.685 0.469 0.126 RESID 71 (G): -1.048 ----- -0.386 0.434 ----- 0.307 RESID 72 (E): -0.794 -0.210 -0.557 0.892 0.489 -0.265 RESID 73 (Y): -0.831 -0.116 1.301 2.419 1.484 0.774 RESID 74 (L): 2.440 0.188 -0.624 0.904 0.225 1.084 RESID 75 (M): -0.010 -0.015 -0.438 0.423 -0.204 0.627 RESID 76 (F): -0.163 -0.126 0.007 -0.895 0.298 0.520 RESID 77 (T): -0.021 -0.331 -0.232 1.150 -0.626 0.819 RESID 78 (M): -1.872 -0.044 1.286 -0.930 0.412 0.317 RESID 79 (V): 2.632 -0.224 -1.100 1.820 -0.170 0.714 RESID 80 (L): -0.268 -0.123 0.629 0.573 0.883 0.665 RESID 81 (V): 1.000 -0.205 -0.480 0.029 -0.234 0.201 RESID 82 (T): -0.441 -0.248 -0.507 1.301 -0.094 -0.049 RESID 83 (F): -0.889 -0.281 0.322 -0.495 -0.298 0.872 RESID 84 (S): 2.658 -0.208 -0.662 0.448 -0.290 0.447 RESID 85 (I): 0.802 -0.103 -0.026 0.861 0.899 0.160 RESID 86 (V): -1.911 -0.030 -0.314 0.032 0.039 0.707 RESID 87 (T): 0.846 -0.166 -0.692 0.406 ----- 0.356 RESID 88 (S): -1.474 -0.154 -1.670 0.549 0.113 -0.498 RESID 89 (V): -2.698 -0.328 ----- 1.445 ----- 0.590 RESID 90 (C): -3.559 0.028 -1.849 -0.439 -0.505 0.059 RESID 91 (V): -2.972 -0.163 -1.188 -1.891 -0.324 -0.049 RESID 92 (L): 0.981 0.184 0.179 -1.386 -0.933 0.167 RESID 93 (N): 2.356 -0.147 1.769 0.629 -1.556 -0.344 RESID 94 (V): -2.838 -0.349 2.075 -0.324 -1.082 -0.643 RESID 95 (H): -3.097 -0.144 -0.134 -0.156 -1.627 -0.006 RESID 96 (H): 4.062 0.177 ----- -1.205 -0.509 -0.098 RESID 97 (R): ----- -0.224 1.054 0.738 -1.270 ----- RESID 98 (S): 0.364 0.143 ----- -0.359 -0.192 -0.343 RESID 99 (P): ----- -0.004 0.053 -0.323 -0.089 ----- RESID 100 (E): 1.913 -0.235 0.644 0.846 -1.243 0.406 RESID 101 (T): 1.929 -0.305 0.337 0.385 0.433 -0.503 RESID 102 (H): -0.227 0.205 -0.908 -1.694 -1.360 0.427 RESID 103 (T): -0.931 -0.063 0.581 -1.008 0.526 0.165 RESID 104 (G): -0.257 ----- 1.371 1.083 ----- 0.165 RESID 105 (G): 0.567 ----- 0.112 0.854 ----- 0.001 RESID 106 (G): -3.136 ----- -0.080 0.279 ----- -0.004 RESID 107 (G): -2.802 ----- 0.295 0.428 ----- 0.161 RESID 108 (G): -0.311 ----- 0.605 1.165 ----- -0.039 RESID 109 (I): -0.681 0.166 0.108 -1.275 0.118 0.313 RESID 110 (D): 1.055 0.017 -0.954 -1.141 0.074 -0.311 RESID 111 (R): -1.006 -0.197 -1.399 0.220 0.135 0.230 RESID 112 (L): -1.972 -0.040 -0.155 0.161 -0.234 0.164 RESID 113 (F): -3.829 -0.024 -0.236 0.909 -0.142 -0.000 RESID 114 (L): -0.943 0.360 -0.139 -0.593 0.100 -0.089 RESID 115 (W): -3.363 0.060 0.104 -1.272 -0.357 -0.298 RESID 116 (I): 1.937 0.158 -0.547 1.171 0.761 0.378 RESID 117 (F): -0.729 -0.056 0.000 0.771 0.029 1.047 RESID 118 (V): -1.028 -0.012 0.113 0.831 -0.316 0.401 RESID 119 (F): -2.167 0.082 0.519 0.960 0.333 0.182 RESID 120 (V): -0.383 -0.078 1.070 1.928 0.040 1.094 RESID 121 (C): 0.082 -0.192 1.445 2.847 1.219 0.597 RESID 122 (V): -0.339 -0.238 -0.641 0.977 0.661 1.016 RESID 123 (F): -1.592 0.013 0.798 0.829 0.097 0.544 RESID 124 (G): 0.559 ----- -1.184 0.461 ----- 0.994 RESID 125 (T): -2.055 -0.290 -0.268 1.357 ----- 0.205 RESID 126 (I): -0.040 -0.120 0.226 1.130 0.463 -0.046 RESID 127 (G): -3.449 ----- -0.735 0.947 ----- 1.235 RESID 128 (M): 0.298 -0.152 0.585 0.561 -0.631 0.550 RESID 129 (F): -3.815 -0.201 -1.055 -0.641 -1.158 0.138 RESID 130 (L): -3.594 0.046 0.003 1.214 0.171 -0.159 RESID 131 (Q): -0.910 0.036 ----- 2.343 -0.444 0.268 RESID 132 (P): ----- -0.025 0.625 3.017 -0.773 ----- RESID 133 (L): -1.910 0.006 0.167 -0.722 -0.059 -0.630 RESID 134 (F): -1.531 0.016 -0.217 -1.004 0.389 0.073 RESID 135 (Q): -0.221 -0.124 0.348 0.291 -0.379 -0.464 RESID 136 (E): 0.608 0.189 -0.343 -0.788 1.405 -0.412 DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 124 Average Difference: 0.901 +/- 2.052 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 133 Average Difference: 0.069 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 123 Average Difference: 0.218 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 132 Average Difference: -0.333 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.663 ppm Count: 116 Average Difference: -0.016 +/- 0.666 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 124 Average Difference: -0.225 +/- 0.440 ppm