For BMRB entry 25502: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.370 -0.194 RESID 2 (V): CA 61.492 61.492 62.165 -0.673 RESID 2 (V): CB 33.126 33.126 33.492 -0.366 RESID 3 (N): N 126.515 126.515 124.572 1.943 RESID 3 (N): HA 5.137 5.137 5.193 -0.056 RESID 3 (N): CA 51.008 51.008 51.031 -0.023 RESID 3 (N): CB 37.799 37.799 39.656 -1.857 RESID 3 (N): H 8.600 8.600 8.539 0.061 RESID 4 (P): HA 4.753 4.753 4.492 0.261 RESID 4 (P): CA 62.669 62.669 62.823 -0.154 RESID 4 (P): CB 33.138 33.138 32.623 0.515 RESID 5 (T): N 114.826 114.826 116.327 -1.501 RESID 5 (T): HA 5.716 5.716 4.985 0.731 RESID 5 (T): CA 60.698 60.698 61.476 -0.778 RESID 5 (T): CB 41.142 41.142 71.916 -30.774 RESID 5 (T): H 8.771 8.771 8.195 0.576 RESID 6 (V): N 120.113 120.113 122.270 -2.157 RESID 6 (V): HA 5.339 5.339 5.412 -0.073 RESID 6 (V): CA 58.797 58.797 59.675 -0.878 RESID 6 (V): CB 36.135 36.135 35.513 0.622 RESID 6 (V): H 8.741 8.741 8.229 0.512 RESID 7 (F): N 118.968 118.968 121.273 -2.305 RESID 7 (F): HA 5.895 5.895 5.141 0.754 RESID 7 (F): CA 55.688 55.688 55.127 0.561 RESID 7 (F): CB 43.043 43.043 41.855 1.188 RESID 7 (F): H 8.954 8.954 8.325 0.629 RESID 8 (F): N 116.774 116.774 120.221 -3.447 RESID 8 (F): HA 5.317 5.317 4.823 0.494 RESID 8 (F): CA 53.423 53.423 57.405 -3.982 RESID 8 (F): CB 42.870 42.870 41.970 0.900 RESID 8 (F): H 9.540 9.540 8.524 1.016 RESID 9 (D): N 123.959 123.959 125.357 -1.398 RESID 9 (D): HA 5.533 5.533 4.822 0.711 RESID 9 (D): CA 54.765 54.765 55.270 -0.505 RESID 9 (D): CB 41.313 41.313 41.252 0.061 RESID 9 (D): H 9.266 9.266 9.142 0.124 RESID 10 (I): N 124.122 124.122 125.898 -1.776 RESID 10 (I): HA 5.172 5.172 4.370 0.802 RESID 10 (I): CA 58.159 58.159 59.745 -1.586 RESID 10 (I): CB 37.703 37.703 36.828 0.875 RESID 10 (I): H 9.030 9.030 7.911 1.119 RESID 11 (A): N 132.244 132.244 131.216 1.028 RESID 11 (A): HA 5.165 5.165 4.974 0.191 RESID 11 (A): CA 50.664 50.664 49.782 0.882 RESID 11 (A): CB 52.561 52.561 22.693 29.868 RESID 11 (A): H 9.603 9.603 9.235 0.368 RESID 12 (V): N 118.199 118.199 119.787 -1.588 RESID 12 (V): HA 4.511 4.511 4.556 -0.045 RESID 12 (V): CA 60.426 60.426 61.429 -1.004 RESID 12 (V): CB 33.181 33.181 33.300 -0.119 RESID 12 (V): H 8.943 8.943 8.654 0.289 RESID 13 (D): N 130.748 130.748 127.935 2.813 RESID 13 (D): HA 4.320 4.320 4.289 0.031 RESID 13 (D): CA 55.826 55.826 55.645 0.181 RESID 13 (D): CB 39.835 39.835 40.192 -0.357 RESID 13 (D): H 9.846 9.846 9.126 0.720 RESID 14 (G): N 101.493 101.493 103.868 -2.375 RESID 14 (G): CA 45.082 45.082 44.947 0.135 RESID 14 (G): H 8.558 8.558 8.617 -0.059 RESID 15 (E): N 123.014 123.014 123.773 -0.759 RESID 15 (E): HA 4.836 4.836 4.685 0.151 RESID 15 (E): CA 52.753 52.753 52.832 -0.079 RESID 15 (E): CB 30.236 30.236 30.218 0.018 RESID 15 (E): H 8.046 8.046 7.655 0.391 RESID 16 (P): HA 4.176 4.176 4.503 -0.327 RESID 16 (P): CA 64.546 64.546 63.036 1.510 RESID 16 (P): CB 62.111 62.111 32.340 29.770 RESID 17 (L): N 125.784 125.784 124.080 1.704 RESID 17 (L): HA 4.687 4.687 4.107 0.580 RESID 17 (L): CA 55.348 55.348 56.705 -1.357 RESID 17 (L): CB 44.157 44.157 42.515 1.642 RESID 17 (L): H 9.189 9.189 8.864 0.325 RESID 18 (G): N 102.200 102.200 103.576 -1.376 RESID 18 (G): CA 44.969 44.969 44.543 0.426 RESID 18 (G): H 7.256 7.256 7.418 -0.162 RESID 19 (R): N 120.995 120.995 123.065 -2.070 RESID 19 (R): HA 5.622 5.622 4.703 0.919 RESID 19 (R): CA 55.015 55.015 54.888 0.127 RESID 19 (R): CB 33.340 33.340 32.806 0.534 RESID 19 (R): H 8.320 8.320 8.342 -0.022 RESID 20 (V): N 126.616 126.616 124.453 2.163 RESID 20 (V): HA 4.603 4.603 4.773 -0.170 RESID 20 (V): CA 59.941 59.941 60.740 -0.799 RESID 20 (V): CB 34.883 34.883 32.276 2.607 RESID 20 (V): H 9.364 9.364 8.607 0.757 RESID 21 (S): N 120.061 120.061 120.908 -0.847 RESID 21 (S): HA 5.515 5.515 5.085 0.430 RESID 21 (S): CA 55.317 55.317 55.608 -0.291 RESID 21 (S): CB 36.773 36.773 65.703 -28.930 RESID 21 (S): H 8.768 8.768 7.818 0.950 RESID 22 (F): N 118.878 118.878 117.281 1.597 RESID 22 (F): HA 5.237 5.237 5.141 0.096 RESID 22 (F): CA 55.688 55.688 56.846 -1.158 RESID 22 (F): CB 42.574 42.574 42.942 -0.368 RESID 22 (F): H 9.508 9.508 8.954 0.554 RESID 23 (E): N 122.926 122.926 123.607 -0.681 RESID 23 (E): HA 4.749 4.749 4.529 0.220 RESID 23 (E): CA 54.949 54.949 55.134 -0.185 RESID 23 (E): CB 31.629 31.629 30.224 1.405 RESID 23 (E): H 8.740 8.740 9.025 -0.285 RESID 24 (L): N 122.262 122.262 128.515 -6.253 RESID 24 (L): HA 4.697 4.697 4.596 0.101 RESID 24 (L): CA 51.551 51.551 54.386 -2.834 RESID 24 (L): CB 43.120 43.120 42.427 0.693 RESID 24 (L): H 8.185 8.185 8.045 0.140 RESID 25 (F): N 124.423 124.423 124.362 0.061 RESID 25 (F): HA 5.108 5.108 4.621 0.487 RESID 25 (F): CA 54.290 54.290 57.769 -3.479 RESID 25 (F): CB 35.961 35.961 36.538 -0.577 RESID 25 (F): H 8.815 8.815 9.329 -0.514 RESID 26 (A): N 128.683 128.683 125.225 3.458 RESID 26 (A): HA 3.771 3.771 4.204 -0.433 RESID 26 (A): CA 54.286 54.286 54.404 -0.118 RESID 26 (A): CB 18.625 18.625 18.433 0.192 RESID 26 (A): H 8.433 8.433 8.335 0.098 RESID 27 (D): N 114.069 114.069 117.387 -3.318 RESID 27 (D): HA 4.243 4.243 4.513 -0.270 RESID 27 (D): CA 55.328 55.328 56.468 -1.140 RESID 27 (D): CB 38.855 38.855 41.152 -2.297 RESID 27 (D): H 9.052 9.052 8.527 0.525 RESID 28 (K): N 117.763 117.763 117.014 0.749 RESID 28 (K): HA 4.571 4.571 4.488 0.083 RESID 28 (K): CA 56.232 56.232 56.835 -0.603 RESID 28 (K): CB 35.922 35.922 34.769 1.153 RESID 28 (K): H 7.545 7.545 7.937 -0.392 RESID 29 (V): N 114.212 114.212 114.280 -0.068 RESID 29 (V): HA 4.451 4.451 5.104 -0.653 RESID 29 (V): CA 58.089 58.089 58.639 -0.550 RESID 29 (V): CB 31.745 31.745 30.888 0.857 RESID 29 (V): H 8.368 8.368 8.228 0.140 RESID 30 (P): HA 4.395 4.395 4.340 0.055 RESID 30 (P): CA 66.083 66.083 65.697 0.386 RESID 30 (P): CB 31.304 31.304 32.107 -0.803 RESID 31 (K): N 123.500 123.500 118.739 4.761 RESID 31 (K): HA 4.007 4.007 3.978 0.029 RESID 31 (K): CA 60.356 60.356 58.695 1.661 RESID 31 (K): CB 32.279 32.279 31.701 0.578 RESID 31 (K): H 10.663 10.663 7.713 2.950 RESID 32 (T): N 123.707 123.707 114.264 9.443 RESID 32 (T): HA 3.988 3.988 3.524 0.464 RESID 32 (T): CA 37.678 37.678 65.329 -27.651 RESID 32 (T): CB 38.883 38.883 68.596 -29.713 RESID 32 (T): H 10.283 10.283 7.346 2.937 RESID 33 (A): N 125.366 125.366 124.650 0.716 RESID 33 (A): HA 4.037 4.037 4.325 -0.288 RESID 33 (A): CA 55.867 55.867 55.108 0.759 RESID 33 (A): CB 18.235 18.235 18.377 -0.142 RESID 33 (A): H 9.281 9.281 8.329 0.952 RESID 34 (E): N 117.040 117.040 118.066 -1.026 RESID 34 (E): HA 4.509 4.509 3.951 0.558 RESID 34 (E): CA 57.886 57.886 59.844 -1.958 RESID 34 (E): CB 57.903 57.903 29.488 28.416 RESID 34 (E): H 8.027 8.027 8.474 -0.447 RESID 35 (N): N 115.398 115.398 118.450 -3.052 RESID 35 (N): HA 4.054 4.054 4.626 -0.572 RESID 35 (N): CA 56.631 56.631 56.381 0.250 RESID 35 (N): CB 39.465 39.465 38.371 1.094 RESID 35 (N): H 7.139 7.139 7.331 -0.192 RESID 36 (F): N 117.607 117.607 120.840 -3.233 RESID 36 (F): HA 4.109 4.109 4.360 -0.251 RESID 36 (F): CA 61.391 61.391 60.642 0.749 RESID 36 (F): CB 40.013 40.013 39.138 0.875 RESID 36 (F): H 7.012 7.012 7.712 -0.700 RESID 37 (R): N 120.804 120.804 119.930 0.874 RESID 37 (R): HA 3.632 3.632 4.071 -0.439 RESID 37 (R): CA 60.381 60.381 59.272 1.109 RESID 37 (R): CB 29.860 29.860 30.363 -0.502 RESID 37 (R): H 8.935 8.935 8.744 0.191 RESID 38 (A): N 118.869 118.869 123.548 -4.679 RESID 38 (A): HA 4.069 4.069 4.068 0.001 RESID 38 (A): CA 54.340 54.340 55.084 -0.744 RESID 38 (A): CB 18.235 18.235 18.372 -0.137 RESID 38 (A): H 8.687 8.687 8.365 0.322 RESID 39 (L): N 120.488 120.488 118.030 2.458 RESID 39 (L): HA 3.744 3.744 3.884 -0.140 RESID 39 (L): CA 57.115 57.115 57.632 -0.517 RESID 39 (L): CB 41.026 41.026 42.056 -1.030 RESID 39 (L): H 8.173 8.173 8.025 0.148 RESID 40 (S): N 118.952 118.952 114.174 4.778 RESID 40 (S): HA 4.444 4.444 3.871 0.573 RESID 40 (S): CA 62.334 62.334 61.547 0.787 RESID 40 (S): CB 62.884 62.884 63.018 -0.134 RESID 40 (S): H 7.900 7.900 7.791 0.109 RESID 41 (T): N 108.208 108.208 110.442 -2.234 RESID 41 (T): HA 4.288 4.288 4.088 0.200 RESID 41 (T): CA 62.810 62.810 63.681 -0.871 RESID 41 (T): CB 69.221 69.221 69.260 -0.039 RESID 41 (T): H 7.974 7.974 8.208 -0.234 RESID 42 (G): N 108.122 108.122 109.540 -1.418 RESID 42 (G): CA 45.757 45.757 45.658 0.099 RESID 42 (G): H 7.582 7.582 7.885 -0.303 RESID 43 (E): N 118.454 118.454 122.232 -3.778 RESID 43 (E): HA 4.120 4.120 3.982 0.138 RESID 43 (E): CA 58.357 58.357 58.324 0.033 RESID 43 (E): CB 29.942 29.942 29.102 0.840 RESID 43 (E): H 8.009 8.009 7.789 0.220 RESID 44 (K): N 118.055 118.055 119.271 -1.216 RESID 44 (K): HA 4.281 4.281 3.875 0.406 RESID 44 (K): CA 54.120 54.120 57.920 -3.800 RESID 44 (K): CB 30.296 30.296 32.342 -2.046 RESID 44 (K): H 9.102 9.102 7.893 1.209 RESID 45 (G): N 105.305 105.305 106.037 -0.732 RESID 45 (G): CA 44.531 44.531 45.311 -0.780 RESID 45 (G): H 7.939 7.939 8.097 -0.158 RESID 46 (F): N 113.461 113.461 117.446 -3.985 RESID 46 (F): HA 4.624 4.624 4.752 -0.128 RESID 46 (F): CA 53.881 53.881 57.074 -3.192 RESID 46 (F): CB 39.468 39.468 39.069 0.399 RESID 46 (F): H 6.413 6.413 7.347 -0.934 RESID 47 (G): N 104.416 104.416 110.576 -6.160 RESID 47 (G): CA 45.458 45.458 45.585 -0.127 RESID 47 (G): H 7.686 7.686 7.367 0.319 RESID 48 (Y): N 113.530 113.530 120.198 -6.668 RESID 48 (Y): HA 4.208 4.208 4.430 -0.222 RESID 48 (Y): CA 57.039 57.039 58.468 -1.429 RESID 48 (Y): CB 38.419 38.419 39.052 -0.633 RESID 48 (Y): H 6.887 6.887 8.497 -1.610 RESID 49 (K): N 124.631 124.631 127.889 -3.258 RESID 49 (K): HA 3.595 3.595 4.375 -0.780 RESID 49 (K): CA 60.882 60.882 56.167 4.715 RESID 49 (K): CB 31.168 31.168 31.215 -0.047 RESID 49 (K): H 8.474 8.474 8.529 -0.055 RESID 50 (G): N 117.591 117.591 110.188 7.403 RESID 50 (G): CA 45.041 45.041 45.669 -0.628 RESID 50 (G): H 9.482 9.482 8.075 1.407 RESID 51 (S): N 116.156 116.156 115.064 1.092 RESID 51 (S): HA 4.658 4.658 4.217 0.441 RESID 51 (S): CA 58.682 58.682 60.309 -1.627 RESID 51 (S): CB 64.607 64.607 63.246 1.361 RESID 51 (S): H 8.397 8.397 8.578 -0.181 RESID 52 (C): N 114.800 114.800 120.019 -5.219 RESID 52 (C): HA 5.895 5.895 4.849 1.046 RESID 52 (C): CA 55.965 55.965 58.483 -2.518 RESID 52 (C): CB 31.719 31.719 30.976 0.743 RESID 52 (C): H 9.858 9.858 8.519 1.339 RESID 53 (F): N 122.839 122.839 122.118 0.721 RESID 53 (F): HA 4.853 4.853 4.927 -0.074 RESID 53 (F): CA 58.083 58.083 57.002 1.081 RESID 53 (F): CB 38.728 38.728 41.568 -2.840 RESID 53 (F): H 8.702 8.702 8.622 0.080 RESID 54 (H): N 119.944 119.944 122.596 -2.652 RESID 54 (H): HA 4.706 4.706 4.822 -0.116 RESID 54 (H): CA 56.985 56.985 55.845 1.140 RESID 54 (H): CB 31.344 31.344 32.126 -0.782 RESID 54 (H): H 7.623 7.623 8.866 -1.243 RESID 55 (R): N 122.758 122.758 120.977 1.781 RESID 55 (R): HA 5.099 5.099 4.573 0.526 RESID 55 (R): CA 54.703 54.703 56.318 -1.615 RESID 55 (R): CB 33.771 33.771 30.608 3.163 RESID 55 (R): H 7.031 7.031 8.227 -1.196 RESID 56 (I): N 126.170 126.170 123.879 2.291 RESID 56 (I): HA 4.589 4.589 4.390 0.199 RESID 56 (I): CA 61.451 61.451 60.960 0.491 RESID 56 (I): CB 41.632 41.632 41.029 0.603 RESID 56 (I): H 9.166 9.166 8.640 0.526 RESID 57 (I): N 127.731 127.731 126.879 0.852 RESID 57 (I): HA 5.197 5.197 4.918 0.279 RESID 57 (I): CA 57.614 57.614 57.576 0.038 RESID 57 (I): CB 40.015 40.015 39.410 0.605 RESID 57 (I): H 8.718 8.718 8.682 0.036 RESID 58 (P): HA 4.324 4.324 4.446 -0.122 RESID 58 (P): CA 62.949 62.949 63.212 -0.263 RESID 58 (P): CB 31.911 31.911 30.306 1.605 RESID 59 (G): N 113.877 113.877 110.273 3.604 RESID 59 (G): CA 45.178 45.178 45.340 -0.162 RESID 59 (G): H 9.679 9.679 8.056 1.623 RESID 60 (F): N 118.955 118.955 120.355 -1.400 RESID 60 (F): HA 5.093 5.093 4.858 0.235 RESID 60 (F): CA 56.745 56.745 58.606 -1.861 RESID 60 (F): CB 39.693 39.693 43.194 -3.501 RESID 60 (F): H 8.095 8.095 8.007 0.088 RESID 61 (M): N 110.963 110.963 109.971 0.992 RESID 61 (M): HA 5.311 5.311 4.963 0.348 RESID 61 (M): CA 54.802 54.802 55.367 -0.565 RESID 61 (M): CB 34.892 34.892 33.718 1.174 RESID 61 (M): H 8.088 8.088 7.855 0.233 RESID 62 (C): N 114.627 114.627 118.165 -3.538 RESID 62 (C): HA 4.873 4.873 4.937 -0.064 RESID 62 (C): CA 57.335 57.335 56.798 0.537 RESID 62 (C): CB 60.060 60.060 30.086 29.974 RESID 62 (C): H 8.474 8.474 8.362 0.112 RESID 63 (Q): N 126.463 126.463 119.456 7.007 RESID 63 (Q): HA 5.376 5.376 4.738 0.638 RESID 63 (Q): CA 54.524 54.524 54.616 -0.092 RESID 63 (Q): CB 30.400 30.400 32.587 -2.187 RESID 63 (Q): H 9.651 9.651 8.295 1.356 RESID 64 (G): N 110.531 110.531 108.221 2.310 RESID 64 (G): CA 44.400 44.400 43.325 1.075 RESID 64 (G): H 7.352 7.352 7.590 -0.238 RESID 65 (G): N 105.572 105.572 106.670 -1.098 RESID 65 (G): CA 46.425 46.425 44.842 1.583 RESID 65 (G): H 9.292 9.292 7.239 2.053 RESID 66 (D): N 123.656 123.656 121.661 1.995 RESID 66 (D): HA 4.290 4.290 5.104 -0.814 RESID 66 (D): CA 51.505 51.505 53.103 -1.598 RESID 66 (D): CB 38.702 38.702 44.701 -5.999 RESID 66 (D): H 9.910 9.910 8.524 1.386 RESID 67 (F): N 115.914 115.914 118.199 -2.285 RESID 67 (F): HA 4.597 4.597 4.925 -0.328 RESID 67 (F): CA 55.784 55.784 57.783 -1.999 RESID 67 (F): CB 39.357 39.357 39.842 -0.485 RESID 67 (F): H 6.624 6.624 8.166 -1.542 RESID 68 (T): N 108.853 108.853 116.260 -7.407 RESID 68 (T): HA 4.638 4.638 4.562 0.076 RESID 68 (T): CA 61.621 61.621 62.736 -1.115 RESID 68 (T): CB 68.789 68.789 70.268 -1.479 RESID 68 (T): H 7.320 7.320 8.509 -1.189 RESID 69 (R): N 121.780 121.780 119.945 1.835 RESID 69 (R): HA 4.362 4.362 4.507 -0.145 RESID 69 (R): CA 55.028 55.028 56.300 -1.272 RESID 69 (R): CB 61.533 61.533 31.166 30.367 RESID 69 (R): H 8.655 8.655 8.154 0.501 RESID 70 (H): N 112.009 112.009 117.860 -5.851 RESID 70 (H): HA 4.398 4.398 4.598 -0.200 RESID 70 (H): CA 57.135 57.135 57.609 -0.474 RESID 70 (H): CB 58.434 58.434 30.688 27.746 RESID 70 (H): H 6.838 6.838 8.458 -1.620 RESID 71 (N): N 112.340 112.340 117.442 -5.102 RESID 71 (N): HA 4.595 4.595 4.805 -0.210 RESID 71 (N): CA 52.160 52.160 54.215 -2.055 RESID 71 (N): CB 38.707 38.707 40.965 -2.259 RESID 71 (N): H 7.519 7.519 8.479 -0.960 RESID 72 (G): N 110.239 110.239 108.453 1.786 RESID 72 (G): CA 44.573 44.573 44.544 0.029 RESID 72 (G): H 9.619 9.619 8.060 1.559 RESID 73 (T): N 111.802 111.802 110.927 0.875 RESID 73 (T): HA 4.487 4.487 4.044 0.443 RESID 73 (T): CA 62.070 62.070 62.157 -0.087 RESID 73 (T): CB 40.762 40.762 67.913 -27.151 RESID 73 (T): H 7.930 7.930 8.305 -0.375 RESID 74 (G): N 113.668 113.668 108.217 5.451 RESID 74 (G): CA 44.908 44.908 44.840 0.068 RESID 74 (G): H 8.669 8.669 7.901 0.768 RESID 75 (G): N 108.813 108.813 106.176 2.637 RESID 75 (G): CA 43.037 43.037 45.276 -2.239 RESID 75 (G): H 8.066 8.066 7.931 0.135 RESID 76 (K): N 115.526 115.526 117.247 -1.721 RESID 76 (K): HA 4.585 4.585 4.149 0.436 RESID 76 (K): CA 55.707 55.707 55.805 -0.098 RESID 76 (K): CB 34.515 34.515 33.585 0.930 RESID 76 (K): H 6.981 6.981 7.739 -0.758 RESID 77 (S): N 114.105 114.105 117.876 -3.771 RESID 77 (S): HA 5.185 5.185 4.662 0.523 RESID 77 (S): CA 56.816 56.816 57.695 -0.879 RESID 77 (S): CB 38.963 38.963 61.907 -22.944 RESID 78 (I): N 110.963 110.963 114.555 -3.592 RESID 78 (I): HA 4.170 4.170 3.716 0.454 RESID 78 (I): CA 63.517 63.517 62.718 0.799 RESID 78 (I): CB 37.308 37.308 36.584 0.723 RESID 78 (I): H 8.557 8.557 7.405 1.152 RESID 79 (Y): N 120.472 120.472 118.830 1.642 RESID 79 (Y): HA 4.667 4.667 4.557 0.110 RESID 79 (Y): CA 56.147 56.147 57.416 -1.269 RESID 79 (Y): CB 38.725 38.725 38.981 -0.256 RESID 79 (Y): H 8.007 8.007 7.641 0.366 RESID 80 (G): N 106.402 106.402 109.811 -3.409 RESID 80 (G): CA 43.748 43.748 45.011 -1.263 RESID 80 (G): H 7.115 7.115 7.830 -0.715 RESID 81 (E): N 122.838 122.838 121.226 1.612 RESID 81 (E): HA 3.946 3.946 3.918 0.028 RESID 81 (E): CA 60.138 60.138 58.792 1.346 RESID 81 (E): CB 30.108 30.108 29.731 0.377 RESID 81 (E): H 8.878 8.878 8.652 0.226 RESID 82 (K): HA 5.525 5.525 3.851 1.674 RESID 82 (K): CA 53.775 53.775 55.209 -1.433 RESID 82 (K): CB 36.311 36.311 32.922 3.389 RESID 82 (K): H 7.799 7.799 7.346 0.453 RESID 83 (F): N 116.432 116.432 116.780 -0.348 RESID 83 (F): HA 4.945 4.945 4.656 0.289 RESID 83 (F): CA 55.737 55.737 56.908 -1.171 RESID 83 (F): CB 41.294 41.294 40.346 0.948 RESID 83 (F): H 9.147 9.147 7.778 1.369 RESID 84 (E): N 119.352 119.352 118.428 0.924 RESID 84 (E): HA 3.802 3.802 4.322 -0.520 RESID 84 (E): CA 56.197 56.197 54.846 1.351 RESID 84 (E): CB 29.105 29.105 31.747 -2.642 RESID 84 (E): H 9.252 9.252 8.155 1.097 RESID 85 (D): N 118.583 118.583 121.375 -2.792 RESID 85 (D): HA 4.226 4.226 4.391 -0.165 RESID 85 (D): CA 53.974 53.974 55.488 -1.514 RESID 85 (D): CB 40.785 40.785 41.404 -0.619 RESID 85 (D): H 8.593 8.593 8.678 -0.085 RESID 86 (E): N 131.488 131.488 126.284 5.204 RESID 86 (E): HA 3.795 3.795 4.082 -0.287 RESID 86 (E): CA 60.273 60.273 57.667 2.606 RESID 86 (E): CB 31.639 31.639 30.447 1.192 RESID 86 (E): H 9.461 9.461 9.024 0.437 RESID 87 (N): N 106.549 106.549 111.049 -4.500 RESID 87 (N): HA 4.130 4.130 3.891 0.239 RESID 87 (N): CA 52.589 52.589 52.120 0.469 RESID 87 (N): CB 39.349 39.349 38.510 0.839 RESID 87 (N): H 7.044 7.044 7.407 -0.363 RESID 88 (F): N 112.731 112.731 114.308 -1.577 RESID 88 (F): HA 5.927 5.927 5.008 0.919 RESID 88 (F): CA 55.688 55.688 56.126 -0.438 RESID 88 (F): CB 38.820 38.820 38.617 0.203 RESID 88 (F): H 8.319 8.319 8.059 0.260 RESID 89 (I): N 119.556 119.556 120.567 -1.011 RESID 89 (I): HA 3.652 3.652 3.810 -0.158 RESID 89 (I): CA 64.887 64.887 64.197 0.690 RESID 89 (I): CB 38.939 38.939 37.625 1.314 RESID 89 (I): H 8.302 8.302 7.723 0.579 RESID 90 (L): N 116.951 116.951 120.313 -3.362 RESID 90 (L): HA 4.456 4.456 4.332 0.124 RESID 90 (L): CA 54.185 54.185 53.498 0.687 RESID 90 (L): CB 41.910 41.910 41.157 0.753 RESID 90 (L): H 7.746 7.746 7.814 -0.068 RESID 91 (K): N 118.722 118.722 122.370 -3.648 RESID 91 (K): HA 4.628 4.628 4.157 0.471 RESID 91 (K): CA 54.315 54.315 55.150 -0.835 RESID 91 (K): CB 34.550 34.550 33.626 0.924 RESID 91 (K): H 8.057 8.057 8.181 -0.124 RESID 92 (H): N 122.221 122.221 120.411 1.810 RESID 92 (H): HA 4.342 4.342 4.288 0.054 RESID 92 (H): CA 56.756 56.756 55.429 1.327 RESID 92 (H): CB 25.895 25.895 28.369 -2.474 RESID 92 (H): H 10.706 10.706 7.927 2.779 RESID 93 (T): N 110.178 110.178 114.551 -4.373 RESID 93 (T): HA 4.004 4.004 4.540 -0.536 RESID 93 (T): CA 63.018 63.018 60.337 2.682 RESID 93 (T): CB 69.341 69.341 69.693 -0.352 RESID 93 (T): H 7.261 7.261 7.698 -0.437 RESID 94 (G): N 106.990 106.990 109.496 -2.506 RESID 94 (G): CA 45.454 45.454 44.443 1.011 RESID 94 (G): H 7.489 7.489 7.421 0.068 RESID 95 (P): HA 3.804 3.804 4.488 -0.684 RESID 95 (P): CA 62.539 62.539 62.653 -0.114 RESID 95 (P): CB 61.952 61.952 32.531 29.421 RESID 96 (G): N 109.908 109.908 108.128 1.780 RESID 96 (G): CA 44.829 44.829 45.707 -0.878 RESID 96 (G): H 9.271 9.271 8.810 0.461 RESID 97 (I): N 121.176 121.176 120.484 0.692 RESID 97 (I): HA 4.115 4.115 4.448 -0.333 RESID 97 (I): CA 59.311 59.311 59.002 0.309 RESID 97 (I): CB 37.758 37.758 38.774 -1.016 RESID 97 (I): H 6.765 6.765 7.396 -0.631 RESID 98 (L): N 128.477 128.477 127.361 1.116 RESID 98 (L): HA 4.998 4.998 4.656 0.342 RESID 98 (L): CA 53.233 53.233 53.555 -0.322 RESID 98 (L): CB 43.625 43.625 43.846 -0.221 RESID 98 (L): H 7.872 7.872 8.016 -0.144 RESID 99 (S): N 118.325 118.325 115.268 3.057 RESID 99 (S): HA 5.316 5.316 5.056 0.260 RESID 99 (S): CA 54.909 54.909 56.628 -1.719 RESID 99 (S): CB 65.380 65.380 65.772 -0.392 RESID 99 (S): H 8.285 8.285 8.333 -0.048 RESID 100 (M): N 122.826 122.826 118.450 4.376 RESID 100 (M): HA 5.259 5.259 4.772 0.487 RESID 100 (M): CA 53.800 53.800 54.654 -0.854 RESID 100 (M): CB 30.960 30.960 35.199 -4.239 RESID 100 (M): H 8.544 8.544 8.014 0.530 RESID 101 (A): N 125.971 125.971 122.541 3.430 RESID 101 (A): HA 4.276 4.276 4.336 -0.060 RESID 101 (A): CA 51.498 51.498 51.352 0.145 RESID 101 (A): CB 19.403 19.403 18.771 0.632 RESID 101 (A): H 7.999 7.999 8.187 -0.188 RESID 102 (N): N 113.207 113.207 117.386 -4.179 RESID 102 (N): HA 4.576 4.576 4.411 0.165 RESID 102 (N): CA 53.841 53.841 55.312 -1.470 RESID 102 (N): CB 40.379 40.379 39.097 1.282 RESID 102 (N): H 8.097 8.097 8.148 -0.051 RESID 103 (A): N 123.056 123.056 116.691 6.365 RESID 103 (A): HA 4.785 4.785 4.367 0.418 RESID 103 (A): CA 50.154 50.154 52.500 -2.346 RESID 103 (A): CB 19.029 19.029 19.466 -0.438 RESID 103 (A): H 8.787 8.787 7.745 1.042 RESID 104 (G): N 108.942 108.942 108.143 0.799 RESID 104 (G): CA 43.409 43.409 45.379 -1.970 RESID 104 (G): H 8.111 8.111 8.138 -0.027 RESID 105 (P): HA 4.327 4.327 4.548 -0.221 RESID 105 (P): CA 63.883 63.883 63.336 0.547 RESID 105 (P): CB 31.902 31.902 31.064 0.838 RESID 106 (N): N 118.866 118.866 121.796 -2.930 RESID 106 (N): HA 3.997 3.997 4.460 -0.463 RESID 106 (N): CA 54.103 54.103 54.566 -0.462 RESID 106 (N): CB 36.992 36.992 36.879 0.113 RESID 106 (N): H 8.866 8.866 8.971 -0.105 RESID 107 (T): N 109.971 109.971 105.632 4.339 RESID 107 (T): HA 4.434 4.434 4.564 -0.130 RESID 107 (T): CA 60.040 60.040 60.759 -0.719 RESID 107 (T): CB 39.196 39.196 69.784 -30.588 RESID 107 (T): H 10.165 10.165 7.529 2.636 RESID 108 (N): N 120.251 120.251 121.781 -1.530 RESID 108 (N): HA 4.215 4.215 4.499 -0.284 RESID 108 (N): CA 55.448 55.448 55.339 0.109 RESID 108 (N): CB 39.600 39.600 38.554 1.046 RESID 108 (N): H 7.349 7.349 8.704 -1.355 RESID 109 (G): N 110.632 110.632 108.638 1.994 RESID 109 (G): CA 46.039 46.039 47.106 -1.067 RESID 109 (G): H 9.188 9.188 8.657 0.531 RESID 110 (S): N 116.806 116.806 116.084 0.722 RESID 110 (S): HA 4.698 4.698 4.535 0.163 RESID 110 (S): CA 57.454 57.454 58.103 -0.649 RESID 110 (S): CB 65.964 65.964 63.604 2.360 RESID 110 (S): H 8.738 8.738 8.382 0.356 RESID 111 (Q): N 124.263 124.263 121.522 2.741 RESID 111 (Q): HA 5.168 5.168 4.397 0.771 RESID 111 (Q): CA 57.494 57.494 54.878 2.616 RESID 111 (Q): CB 31.632 31.632 28.783 2.849 RESID 111 (Q): H 8.388 8.388 8.008 0.380 RESID 112 (F): N 117.560 117.560 117.638 -0.078 RESID 112 (F): HA 5.714 5.714 3.775 1.939 RESID 112 (F): CA 55.447 55.447 57.826 -2.379 RESID 112 (F): CB 43.000 43.000 39.363 3.637 RESID 112 (F): H 8.058 8.058 7.126 0.932 RESID 113 (F): N 116.199 116.199 113.798 2.401 RESID 113 (F): HA 5.670 5.670 4.752 0.918 RESID 113 (F): CA 54.437 54.437 54.749 -0.312 RESID 113 (F): CB 42.617 42.617 39.034 3.583 RESID 113 (F): H 9.795 9.795 8.177 1.618 RESID 114 (I): N 118.391 118.391 122.465 -4.074 RESID 114 (I): HA 4.794 4.794 3.941 0.853 RESID 114 (I): CA 60.060 60.060 63.170 -3.110 RESID 114 (I): CB 40.162 40.162 37.426 2.736 RESID 114 (I): H 9.098 9.098 8.799 0.299 RESID 115 (C): N 125.271 125.271 129.843 -4.572 RESID 115 (C): HA 4.752 4.752 4.369 0.383 RESID 115 (C): CA 60.672 60.672 59.466 1.206 RESID 115 (C): CB 58.569 58.569 28.230 30.339 RESID 115 (C): H 9.597 9.597 8.377 1.220 RESID 116 (T): N 115.478 115.478 120.406 -4.928 RESID 116 (T): HA 4.324 4.324 4.307 0.017 RESID 116 (T): CA 60.720 60.720 61.630 -0.910 RESID 116 (T): CB 66.502 66.502 68.278 -1.776 RESID 116 (T): H 8.947 8.947 8.214 0.733 RESID 117 (A): N 121.996 121.996 123.195 -1.199 RESID 117 (A): HA 4.358 4.358 4.400 -0.042 RESID 117 (A): CA 50.511 50.511 52.220 -1.709 RESID 117 (A): CB 22.608 22.608 20.589 2.019 RESID 117 (A): H 7.602 7.602 7.126 0.476 RESID 118 (K): N 119.550 119.550 124.564 -5.014 RESID 118 (K): HA 3.779 3.779 3.833 -0.054 RESID 118 (K): CA 57.664 57.664 57.357 0.307 RESID 118 (K): CB 32.499 32.499 31.536 0.963 RESID 118 (K): H 8.690 8.690 8.153 0.537 RESID 119 (T): N 118.759 118.759 118.612 0.147 RESID 119 (T): HA 3.623 3.623 1.997 1.626 RESID 119 (T): CA 57.088 57.088 59.559 -2.471 RESID 119 (T): H 7.328 7.328 8.059 -0.731 RESID 120 (E): N 124.407 124.407 125.966 -1.559 RESID 120 (E): HA 4.120 4.120 3.607 0.513 RESID 120 (E): CA 59.072 59.072 58.053 1.019 RESID 120 (E): H 9.092 9.092 7.048 2.044 RESID 121 (W): N 117.495 117.495 116.802 0.693 RESID 121 (W): HA 4.653 4.653 4.425 0.229 RESID 121 (W): CA 59.461 59.461 58.129 1.332 RESID 121 (W): CB 26.750 26.750 28.424 -1.674 RESID 121 (W): H 7.251 7.251 7.437 -0.186 RESID 122 (L): N 119.528 119.528 119.226 0.302 RESID 122 (L): HA 4.251 4.251 4.184 0.067 RESID 122 (L): CA 54.500 54.500 55.836 -1.336 RESID 122 (L): CB 38.899 38.899 42.361 -3.462 RESID 122 (L): H 7.019 7.019 6.520 0.499 RESID 123 (D): N 121.832 121.832 116.156 5.676 RESID 123 (D): HA 5.165 5.165 4.527 0.638 RESID 123 (D): CA 55.856 55.856 55.462 0.395 RESID 123 (D): CB 39.372 39.372 40.892 -1.520 RESID 123 (D): H 7.607 7.607 7.828 -0.221 RESID 124 (G): N 110.836 110.836 106.815 4.021 RESID 124 (G): CA 45.023 45.023 46.070 -1.047 RESID 124 (G): H 9.522 9.522 8.412 1.111 RESID 125 (K): N 115.016 115.016 117.419 -2.403 RESID 125 (K): HA 4.109 4.109 4.074 0.035 RESID 125 (K): CA 56.248 56.248 56.480 -0.232 RESID 125 (K): CB 35.389 35.389 32.945 2.444 RESID 125 (K): H 7.727 7.727 8.095 -0.368 RESID 126 (H): N 119.223 119.223 113.298 5.925 RESID 126 (H): HA 4.799 4.799 4.958 -0.159 RESID 126 (H): CA 54.559 54.559 55.416 -0.857 RESID 126 (H): H 7.571 7.571 7.741 -0.170 RESID 127 (V): N 124.730 124.730 121.055 3.675 RESID 127 (V): HA 4.258 4.258 4.401 -0.143 RESID 127 (V): CA 63.647 63.647 61.358 2.289 RESID 127 (V): CB 33.416 33.416 33.569 -0.153 RESID 127 (V): H 8.474 8.474 8.805 -0.331 RESID 128 (V): N 132.814 132.814 128.097 4.717 RESID 128 (V): HA 4.150 4.150 4.320 -0.170 RESID 128 (V): CB 31.369 31.369 32.723 -1.354 RESID 128 (V): H 9.470 9.470 8.860 0.610 RESID 129 (F): N 117.478 117.478 122.489 -5.011 RESID 129 (F): HA 5.253 5.253 4.926 0.327 RESID 129 (F): CA 55.907 55.907 56.354 -0.447 RESID 129 (F): CB 42.456 42.456 39.617 2.839 RESID 129 (F): H 8.086 8.086 7.900 0.186 RESID 130 (G): N 110.497 110.497 107.157 3.340 RESID 130 (G): CA 46.394 46.394 45.588 0.806 RESID 130 (G): H 7.297 7.297 7.673 -0.376 RESID 131 (K): N 115.059 115.059 117.003 -1.944 RESID 131 (K): HA 5.207 5.207 4.710 0.497 RESID 131 (K): CA 54.795 54.795 55.898 -1.103 RESID 131 (K): CB 35.852 35.852 35.231 0.621 RESID 131 (K): H 8.353 8.353 8.336 0.017 RESID 132 (V): N 123.802 123.802 126.462 -2.660 RESID 132 (V): HA 3.888 3.888 3.828 0.060 RESID 132 (V): CA 63.947 63.947 64.891 -0.944 RESID 132 (V): CB 32.547 32.547 31.250 1.297 RESID 132 (V): H 9.015 9.015 8.586 0.429 RESID 133 (K): N 131.324 131.324 128.044 3.280 RESID 133 (K): HA 4.424 4.424 4.177 0.247 RESID 133 (K): CA 56.659 56.659 56.927 -0.268 RESID 133 (K): CB 33.867 33.867 33.406 0.461 RESID 133 (K): H 9.469 9.469 8.783 0.686 RESID 134 (E): N 118.178 118.178 115.085 3.093 RESID 134 (E): HA 4.559 4.559 4.418 0.141 RESID 134 (E): CA 55.148 55.148 55.696 -0.548 RESID 134 (E): CB 32.736 32.736 32.901 -0.165 RESID 134 (E): H 7.543 7.543 7.642 -0.099 RESID 135 (G): N 107.767 107.767 108.914 -1.147 RESID 135 (G): CA 45.867 45.867 45.643 0.224 RESID 135 (G): H 8.693 8.693 8.636 0.057 RESID 136 (M): N 122.307 122.307 119.874 2.433 RESID 136 (M): HA 4.437 4.437 4.013 0.424 RESID 136 (M): CA 56.659 56.659 56.600 0.059 RESID 136 (M): CB 30.025 30.025 32.086 -2.061 RESID 136 (M): H 8.790 8.790 8.520 0.270 RESID 137 (N): N 114.221 114.221 117.490 -3.269 RESID 137 (N): HA 4.450 4.450 4.436 0.014 RESID 137 (N): CA 55.926 55.926 56.217 -0.291 RESID 137 (N): CB 35.817 35.817 38.275 -2.458 RESID 137 (N): H 8.849 8.849 8.400 0.449 RESID 138 (I): N 123.949 123.949 118.960 4.989 RESID 138 (I): HA 3.750 3.750 3.871 -0.121 RESID 138 (I): CA 61.331 61.331 63.621 -2.290 RESID 138 (I): CB 34.340 34.340 36.999 -2.659 RESID 138 (I): H 7.642 7.642 8.278 -0.636 RESID 139 (V): N 121.654 121.654 119.699 1.955 RESID 139 (V): HA 3.844 3.844 3.699 0.145 RESID 139 (V): CA 66.031 66.031 66.446 -0.415 RESID 139 (V): CB 30.976 30.976 31.405 -0.429 RESID 139 (V): H 7.244 7.244 7.473 -0.229 RESID 140 (E): N 117.078 117.078 118.939 -1.861 RESID 140 (E): HA 4.043 4.043 4.105 -0.062 RESID 140 (E): CA 59.162 59.162 58.814 0.348 RESID 140 (E): CB 29.419 29.419 29.345 0.074 RESID 140 (E): H 8.291 8.291 7.671 0.620 RESID 141 (A): N 120.813 120.813 122.769 -1.956 RESID 141 (A): HA 4.061 4.061 4.043 0.018 RESID 141 (A): CA 54.729 54.729 55.041 -0.312 RESID 141 (A): CB 18.016 18.016 18.562 -0.546 RESID 141 (A): H 7.495 7.495 7.561 -0.066 RESID 142 (M): N 117.301 117.301 117.109 0.192 RESID 142 (M): HA 3.938 3.938 4.256 -0.318 RESID 142 (M): CA 59.610 59.610 59.549 0.061 RESID 142 (M): CB 33.678 33.678 32.439 1.239 RESID 142 (M): H 8.259 8.259 7.915 0.344 RESID 143 (E): N 116.052 116.052 118.432 -2.380 RESID 143 (E): HA 3.716 3.716 4.062 -0.346 RESID 143 (E): CA 59.182 59.182 59.483 -0.301 RESID 143 (E): CB 30.271 30.271 29.408 0.863 RESID 143 (E): H 7.832 7.832 8.035 -0.203 RESID 144 (R): N 114.357 114.357 119.589 -5.232 RESID 144 (R): HA 3.922 3.922 4.040 -0.118 RESID 144 (R): CA 57.542 57.542 57.484 0.058 RESID 144 (R): CB 29.303 29.303 29.807 -0.504 RESID 144 (R): H 7.034 7.034 7.501 -0.467 RESID 145 (F): N 115.146 115.146 119.290 -4.144 RESID 145 (F): HA 4.793 4.793 4.637 0.156 RESID 145 (F): CA 57.614 57.614 57.449 0.165 RESID 145 (F): CB 38.913 38.913 38.411 0.501 RESID 145 (F): H 7.624 7.624 7.692 -0.068 RESID 146 (G): N 104.498 104.498 106.650 -2.152 RESID 146 (G): CA 44.149 44.149 43.565 0.584 RESID 146 (G): H 7.514 7.514 7.399 0.115 RESID 147 (S): N 109.815 109.815 115.223 -5.408 RESID 147 (S): HA 4.755 4.755 4.686 0.069 RESID 147 (S): CA 58.033 58.033 56.361 1.672 RESID 147 (S): H 8.190 8.190 8.112 0.078 RESID 148 (R): N 119.789 119.789 127.091 -7.302 RESID 148 (R): HA 4.167 4.167 4.236 -0.069 RESID 148 (R): CA 59.491 59.491 56.605 2.886 RESID 148 (R): CB 29.662 29.662 27.836 1.826 RESID 148 (R): H 8.795 8.795 8.952 -0.157 RESID 149 (N): N 111.378 111.378 117.383 -6.005 RESID 149 (N): HA 4.834 4.834 4.652 0.182 RESID 149 (N): CA 52.120 52.120 53.402 -1.282 RESID 149 (N): CB 38.241 38.241 39.877 -1.636 RESID 149 (N): H 7.841 7.841 8.501 -0.660 RESID 150 (G): N 109.893 109.893 107.948 1.945 RESID 150 (G): CA 44.897 44.897 45.429 -0.532 RESID 150 (G): H 8.040 8.040 7.637 0.403 RESID 151 (K): N 119.608 119.608 123.518 -3.910 RESID 151 (K): HA 4.405 4.405 3.826 0.579 RESID 151 (K): CA 57.045 57.045 57.641 -0.596 RESID 151 (K): CB 32.269 32.269 32.886 -0.618 RESID 151 (K): H 7.525 7.525 7.980 -0.455 RESID 152 (T): N 116.317 116.317 112.341 3.976 RESID 152 (T): HA 5.532 5.532 4.560 0.972 RESID 152 (T): CA 59.953 59.953 60.478 -0.525 RESID 152 (T): CB 71.108 71.108 70.202 0.906 RESID 152 (T): H 8.823 8.823 8.041 0.782 RESID 153 (S): N 116.804 116.804 120.448 -3.644 RESID 153 (S): HA 4.456 4.456 4.479 -0.023 RESID 153 (S): CA 58.712 58.712 60.095 -1.383 RESID 153 (S): CB 63.477 63.477 63.878 -0.401 RESID 153 (S): H 9.412 9.412 8.797 0.615 RESID 154 (K): N 119.068 119.068 122.544 -3.476 RESID 154 (K): HA 4.532 4.532 4.197 0.335 RESID 154 (K): CA 54.400 54.400 56.286 -1.886 RESID 154 (K): CB 38.406 38.406 33.410 4.996 RESID 154 (K): H 7.527 7.527 8.059 -0.532 RESID 155 (K): N 121.541 121.541 122.794 -1.253 RESID 155 (K): HA 4.313 4.313 4.589 -0.276 RESID 155 (K): CA 56.147 56.147 55.345 0.802 RESID 155 (K): CB 31.988 31.988 32.784 -0.796 RESID 155 (K): H 8.791 8.791 8.306 0.485 RESID 156 (I): N 133.980 133.980 130.333 3.647 RESID 156 (I): HA 5.093 5.093 5.138 -0.046 RESID 156 (I): CA 59.264 59.264 60.900 -1.636 RESID 156 (I): CB 36.840 36.840 38.226 -1.386 RESID 156 (I): H 9.606 9.606 8.356 1.250 RESID 157 (T): N 116.977 116.977 119.374 -2.397 RESID 157 (T): HA 5.274 5.274 4.955 0.319 RESID 157 (T): CA 59.475 59.475 60.409 -0.934 RESID 157 (T): CB 72.475 72.475 72.326 0.149 RESID 157 (T): H 9.233 9.233 8.366 0.867 RESID 158 (I): N 121.529 121.529 121.685 -0.156 RESID 158 (I): HA 4.242 4.242 4.942 -0.700 RESID 158 (I): CA 60.868 60.868 60.594 0.274 RESID 158 (I): CB 36.790 36.790 38.544 -1.754 RESID 158 (I): H 8.580 8.580 8.816 -0.236 RESID 159 (A): N 132.313 132.313 131.909 0.404 RESID 159 (A): HA 4.124 4.124 4.338 -0.214 RESID 159 (A): CA 54.073 54.073 53.442 0.631 RESID 159 (A): CB 19.013 19.013 19.759 -0.746 RESID 159 (A): H 8.873 8.873 8.962 -0.089 RESID 160 (D): N 111.257 111.257 115.833 -4.576 RESID 160 (D): HA 4.890 4.890 4.840 0.050 RESID 160 (D): CA 52.639 52.639 53.163 -0.525 RESID 160 (D): CB 43.587 43.587 44.002 -0.415 RESID 160 (D): H 8.066 8.066 7.884 0.182 RESID 161 (C): N 115.837 115.837 117.694 -1.857 RESID 161 (C): HA 4.544 4.544 3.167 1.377 RESID 161 (C): CA 55.148 55.148 55.420 -0.272 RESID 161 (C): CB 31.137 31.137 30.201 0.936 RESID 161 (C): H 8.591 8.591 8.304 0.287 RESID 162 (G): N 103.888 103.888 107.459 -3.571 RESID 162 (G): CA 45.349 45.349 44.862 0.487 RESID 162 (G): H 6.844 6.844 6.539 0.305 RESID 163 (Q): N 120.718 120.718 120.645 0.073 RESID 163 (Q): HA 5.069 5.069 4.621 0.448 RESID 163 (Q): CA 54.809 54.809 56.789 -1.980 RESID 163 (Q): CB 30.590 30.590 29.427 1.163 RESID 163 (Q): H 9.066 9.066 8.484 0.582 RESID 164 (L): N 125.816 125.816 126.300 -0.484 RESID 164 (L): HA 4.607 4.607 4.443 0.164 RESID 164 (L): CA 54.739 54.739 56.022 -1.283 RESID 164 (L): CB 43.362 43.362 42.057 1.305 RESID 164 (L): H 8.593 8.593 9.078 -0.485 N HA C CA CB H RESID 3 (N): 1.943 -0.056 ----- -0.023 -1.857 0.061 RESID 4 (P): ----- 0.261 ----- -0.154 0.515 ----- RESID 5 (T): -1.501 0.731 ----- -0.778 -30.774 0.576 RESID 6 (V): -2.157 -0.073 ----- -0.878 0.622 0.512 RESID 7 (F): -2.305 0.754 ----- 0.561 1.188 0.629 RESID 8 (F): -3.447 0.494 ----- -3.982 0.900 1.016 RESID 9 (D): -1.398 0.711 ----- -0.505 0.061 0.124 RESID 10 (I): -1.776 0.802 ----- -1.586 0.875 1.119 RESID 11 (A): 1.028 0.191 ----- 0.882 29.868 0.368 RESID 12 (V): -1.588 -0.045 ----- -1.004 -0.119 0.289 RESID 13 (D): 2.813 0.031 ----- 0.181 -0.357 0.720 RESID 14 (G): -2.375 ----- ----- 0.135 ----- -0.059 RESID 15 (E): -0.759 0.151 ----- -0.079 0.018 0.391 RESID 16 (P): ----- -0.327 ----- 1.510 29.770 ----- RESID 17 (L): 1.704 0.580 ----- -1.357 1.642 0.325 RESID 18 (G): -1.376 ----- ----- 0.426 ----- -0.162 RESID 19 (R): -2.070 0.919 ----- 0.127 0.534 -0.022 RESID 20 (V): 2.163 -0.170 ----- -0.799 2.607 0.757 RESID 21 (S): -0.847 0.430 ----- -0.291 -28.930 0.950 RESID 22 (F): 1.597 0.096 ----- -1.158 -0.368 0.554 RESID 23 (E): -0.681 0.220 ----- -0.185 1.405 -0.285 RESID 24 (L): -6.253 0.101 ----- -2.834 0.693 0.140 RESID 25 (F): 0.061 0.487 ----- -3.479 -0.577 -0.514 RESID 26 (A): 3.458 -0.433 ----- -0.118 0.192 0.098 RESID 27 (D): -3.318 -0.270 ----- -1.140 -2.297 0.525 RESID 28 (K): 0.749 0.083 ----- -0.603 1.153 -0.392 RESID 29 (V): -0.068 -0.653 ----- -0.550 0.857 0.140 RESID 30 (P): ----- 0.055 ----- 0.386 -0.803 ----- RESID 31 (K): 4.761 0.029 ----- 1.661 0.578 2.950 RESID 32 (T): 9.443 0.464 ----- -27.651 -29.713 2.937 RESID 33 (A): 0.716 -0.288 ----- 0.759 -0.142 0.952 RESID 34 (E): -1.026 0.558 ----- -1.958 28.416 -0.447 RESID 35 (N): -3.052 -0.572 ----- 0.250 1.094 -0.192 RESID 36 (F): -3.233 -0.251 ----- 0.749 0.875 -0.700 RESID 37 (R): 0.874 -0.439 ----- 1.109 -0.502 0.191 RESID 38 (A): -4.679 0.001 ----- -0.744 -0.137 0.322 RESID 39 (L): 2.458 -0.140 ----- -0.517 -1.030 0.148 RESID 40 (S): 4.778 0.573 ----- 0.787 -0.134 0.109 RESID 41 (T): -2.234 0.200 ----- -0.871 -0.039 -0.234 RESID 42 (G): -1.418 ----- ----- 0.099 ----- -0.303 RESID 43 (E): -3.778 0.138 ----- 0.033 0.840 0.220 RESID 44 (K): -1.216 0.406 ----- -3.800 -2.046 1.209 RESID 45 (G): -0.732 ----- ----- -0.780 ----- -0.158 RESID 46 (F): -3.985 -0.128 ----- -3.192 0.399 -0.934 RESID 47 (G): -6.160 ----- ----- -0.127 ----- 0.319 RESID 48 (Y): -6.668 -0.222 ----- -1.429 -0.633 -1.610 RESID 49 (K): -3.258 -0.780 ----- 4.715 -0.047 -0.055 RESID 50 (G): 7.403 ----- ----- -0.628 ----- 1.407 RESID 51 (S): 1.092 0.441 ----- -1.627 1.361 -0.181 RESID 52 (C): -5.219 1.046 ----- -2.518 0.743 1.339 RESID 53 (F): 0.721 -0.074 ----- 1.081 -2.840 0.080 RESID 54 (H): -2.652 -0.116 ----- 1.140 -0.782 -1.243 RESID 55 (R): 1.781 0.526 ----- -1.615 3.163 -1.196 RESID 56 (I): 2.291 0.199 ----- 0.491 0.603 0.526 RESID 57 (I): 0.852 0.279 ----- 0.038 0.605 0.036 RESID 58 (P): ----- -0.122 ----- -0.263 1.605 ----- RESID 59 (G): 3.604 ----- ----- -0.162 ----- 1.623 RESID 60 (F): -1.400 0.235 ----- -1.861 -3.501 0.088 RESID 61 (M): 0.992 0.348 ----- -0.565 1.174 0.233 RESID 62 (C): -3.538 -0.064 ----- 0.537 29.974 0.112 RESID 63 (Q): 7.007 0.638 ----- -0.092 -2.187 1.356 RESID 64 (G): 2.310 ----- ----- 1.075 ----- -0.238 RESID 65 (G): -1.098 ----- ----- 1.583 ----- 2.053 RESID 66 (D): 1.995 -0.814 ----- -1.598 -5.999 1.386 RESID 67 (F): -2.285 -0.328 ----- -1.999 -0.485 -1.542 RESID 68 (T): -7.407 0.076 ----- -1.115 -1.479 -1.189 RESID 69 (R): 1.835 -0.145 ----- -1.272 30.367 0.501 RESID 70 (H): -5.851 -0.200 ----- -0.474 27.746 -1.620 RESID 71 (N): -5.102 -0.210 ----- -2.055 -2.259 -0.960 RESID 72 (G): 1.786 ----- ----- 0.029 ----- 1.559 RESID 73 (T): 0.875 0.443 ----- -0.087 -27.151 -0.375 RESID 74 (G): 5.451 ----- ----- 0.068 ----- 0.768 RESID 75 (G): 2.637 ----- ----- -2.239 ----- 0.135 RESID 76 (K): -1.721 0.436 ----- -0.098 0.930 -0.758 RESID 77 (S): -3.771 0.523 ----- -0.879 -22.944 ----- RESID 78 (I): -3.592 0.454 ----- 0.799 0.723 1.152 RESID 79 (Y): 1.642 0.110 ----- -1.269 -0.256 0.366 RESID 80 (G): -3.409 ----- ----- -1.263 ----- -0.715 RESID 81 (E): 1.612 0.028 ----- 1.346 0.377 0.226 RESID 82 (K): ----- 1.674 ----- -1.433 3.389 0.453 RESID 83 (F): -0.348 0.289 ----- -1.171 0.948 1.369 RESID 84 (E): 0.924 -0.520 ----- 1.351 -2.642 1.097 RESID 85 (D): -2.792 -0.165 ----- -1.514 -0.619 -0.085 RESID 86 (E): 5.204 -0.287 ----- 2.606 1.192 0.437 RESID 87 (N): -4.500 0.239 ----- 0.469 0.839 -0.363 RESID 88 (F): -1.577 0.919 ----- -0.438 0.203 0.260 RESID 89 (I): -1.011 -0.158 ----- 0.690 1.314 0.579 RESID 90 (L): -3.362 0.124 ----- 0.687 0.753 -0.068 RESID 91 (K): -3.648 0.471 ----- -0.835 0.924 -0.124 RESID 92 (H): 1.810 0.054 ----- 1.327 -2.474 2.779 RESID 93 (T): -4.373 -0.536 ----- 2.682 -0.352 -0.437 RESID 94 (G): -2.506 ----- ----- 1.011 ----- 0.068 RESID 95 (P): ----- -0.684 ----- -0.114 29.421 ----- RESID 96 (G): 1.780 ----- ----- -0.878 ----- 0.461 RESID 97 (I): 0.692 -0.333 ----- 0.309 -1.016 -0.631 RESID 98 (L): 1.116 0.342 ----- -0.322 -0.221 -0.144 RESID 99 (S): 3.057 0.260 ----- -1.719 -0.392 -0.048 RESID 100 (M): 4.376 0.487 ----- -0.854 -4.239 0.530 RESID 101 (A): 3.430 -0.060 ----- 0.145 0.632 -0.188 RESID 102 (N): -4.179 0.165 ----- -1.470 1.282 -0.051 RESID 103 (A): 6.365 0.418 ----- -2.346 -0.438 1.042 RESID 104 (G): 0.799 ----- ----- -1.970 ----- -0.027 RESID 105 (P): ----- -0.221 ----- 0.547 0.838 ----- RESID 106 (N): -2.930 -0.463 ----- -0.462 0.113 -0.105 RESID 107 (T): 4.339 -0.130 ----- -0.719 -30.588 2.636 RESID 108 (N): -1.530 -0.284 ----- 0.109 1.046 -1.355 RESID 109 (G): 1.994 ----- ----- -1.067 ----- 0.531 RESID 110 (S): 0.722 0.163 ----- -0.649 2.360 0.356 RESID 111 (Q): 2.741 0.771 ----- 2.616 2.849 0.380 RESID 112 (F): -0.078 1.939 ----- -2.379 3.637 0.932 RESID 113 (F): 2.401 0.918 ----- -0.312 3.583 1.618 RESID 114 (I): -4.074 0.853 ----- -3.110 2.736 0.299 RESID 115 (C): -4.572 0.383 ----- 1.206 30.339 1.220 RESID 116 (T): -4.928 0.017 ----- -0.910 -1.776 0.733 RESID 117 (A): -1.199 -0.042 ----- -1.709 2.019 0.476 RESID 118 (K): -5.014 -0.054 ----- 0.307 0.963 0.537 RESID 119 (T): 0.147 1.626 ----- -2.471 ----- -0.731 RESID 120 (E): -1.559 0.513 ----- 1.019 ----- 2.044 RESID 121 (W): 0.693 0.229 ----- 1.332 -1.674 -0.186 RESID 122 (L): 0.302 0.067 ----- -1.336 -3.462 0.499 RESID 123 (D): 5.676 0.638 ----- 0.395 -1.520 -0.221 RESID 124 (G): 4.021 ----- ----- -1.047 ----- 1.111 RESID 125 (K): -2.403 0.035 ----- -0.232 2.444 -0.368 RESID 126 (H): 5.925 -0.159 ----- -0.857 ----- -0.170 RESID 127 (V): 3.675 -0.143 ----- 2.289 -0.153 -0.331 RESID 128 (V): 4.717 -0.170 ----- ----- -1.354 0.610 RESID 129 (F): -5.011 0.327 ----- -0.447 2.839 0.186 RESID 130 (G): 3.340 ----- ----- 0.806 ----- -0.376 RESID 131 (K): -1.944 0.497 ----- -1.103 0.621 0.017 RESID 132 (V): -2.660 0.060 ----- -0.944 1.297 0.429 RESID 133 (K): 3.280 0.247 ----- -0.268 0.461 0.686 RESID 134 (E): 3.093 0.141 ----- -0.548 -0.165 -0.099 RESID 135 (G): -1.147 ----- ----- 0.224 ----- 0.057 RESID 136 (M): 2.433 0.424 ----- 0.059 -2.061 0.270 RESID 137 (N): -3.269 0.014 ----- -0.291 -2.458 0.449 RESID 138 (I): 4.989 -0.121 ----- -2.290 -2.659 -0.636 RESID 139 (V): 1.955 0.145 ----- -0.415 -0.429 -0.229 RESID 140 (E): -1.861 -0.062 ----- 0.348 0.074 0.620 RESID 141 (A): -1.956 0.018 ----- -0.312 -0.546 -0.066 RESID 142 (M): 0.192 -0.318 ----- 0.061 1.239 0.344 RESID 143 (E): -2.380 -0.346 ----- -0.301 0.863 -0.203 RESID 144 (R): -5.232 -0.118 ----- 0.058 -0.504 -0.467 RESID 145 (F): -4.144 0.156 ----- 0.165 0.501 -0.068 RESID 146 (G): -2.152 ----- ----- 0.584 ----- 0.115 RESID 147 (S): -5.408 0.069 ----- 1.672 ----- 0.078 RESID 148 (R): -7.302 -0.069 ----- 2.886 1.826 -0.157 RESID 149 (N): -6.005 0.182 ----- -1.282 -1.636 -0.660 RESID 150 (G): 1.945 ----- ----- -0.532 ----- 0.403 RESID 151 (K): -3.910 0.579 ----- -0.596 -0.618 -0.455 RESID 152 (T): 3.976 0.972 ----- -0.525 0.906 0.782 RESID 153 (S): -3.644 -0.023 ----- -1.383 -0.401 0.615 RESID 154 (K): -3.476 0.335 ----- -1.886 4.996 -0.532 RESID 155 (K): -1.253 -0.276 ----- 0.802 -0.796 0.485 RESID 156 (I): 3.647 -0.046 ----- -1.636 -1.386 1.250 RESID 157 (T): -2.397 0.319 ----- -0.934 0.149 0.867 RESID 158 (I): -0.156 -0.700 ----- 0.274 -1.754 -0.236 RESID 159 (A): 0.404 -0.214 ----- 0.631 -0.746 -0.089 RESID 160 (D): -4.576 0.050 ----- -0.525 -0.415 0.182 RESID 161 (C): -1.857 1.377 ----- -0.272 0.936 0.287 RESID 162 (G): -3.571 ----- ----- 0.487 ----- 0.305 RESID 163 (Q): 0.073 0.448 ----- -1.980 1.163 0.582 RESID 164 (L): -0.484 0.164 ----- -1.283 1.305 -0.485 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 155 Average Difference: 0.465 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 186 Average Difference: -0.130 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.552 ppm Count: 162 Average Difference: 0.533 +/- 2.503 ppm DATA CS_STAT_INFO CB RMS: 9.457 ppm Count: 136 Average Difference: -0.568 +/- 9.474 ppm DATA CS_STAT_INFO HN RMS: 0.830 ppm Count: 155 Average Difference: -0.253 +/- 0.793 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 3.839 0.337 RESID 2 (V): CA 61.492 61.492 63.395 -1.903 RESID 2 (V): CB 33.126 33.126 31.588 1.538 RESID 3 (N): N 126.515 126.515 126.818 -0.303 RESID 3 (N): HA 5.137 5.137 5.124 0.013 RESID 3 (N): CA 51.008 51.008 51.011 -0.003 RESID 3 (N): CB 37.799 37.799 39.932 -2.133 RESID 3 (N): H 8.600 8.600 8.412 0.188 RESID 4 (P): HA 4.753 4.753 4.520 0.233 RESID 4 (P): CA 62.669 62.669 62.891 -0.222 RESID 4 (P): CB 33.138 33.138 32.611 0.527 RESID 5 (T): N 114.826 114.826 116.103 -1.277 RESID 5 (T): HA 5.716 5.716 5.016 0.700 RESID 5 (T): CA 60.698 60.698 61.442 -0.744 RESID 5 (T): CB 41.142 41.142 71.961 -30.819 RESID 5 (T): H 8.771 8.771 8.216 0.555 RESID 6 (V): N 120.113 120.113 121.293 -1.180 RESID 6 (V): HA 5.339 5.339 5.488 -0.149 RESID 6 (V): CA 58.797 58.797 59.249 -0.452 RESID 6 (V): CB 36.135 36.135 35.491 0.644 RESID 6 (V): H 8.741 8.741 8.280 0.461 RESID 7 (F): N 118.968 118.968 121.369 -2.401 RESID 7 (F): HA 5.895 5.895 5.064 0.831 RESID 7 (F): CA 55.688 55.688 55.193 0.495 RESID 7 (F): CB 43.043 43.043 41.828 1.215 RESID 7 (F): H 8.954 8.954 8.422 0.532 RESID 8 (F): N 116.774 116.774 120.153 -3.379 RESID 8 (F): HA 5.317 5.317 4.788 0.529 RESID 8 (F): CA 53.423 53.423 57.324 -3.901 RESID 8 (F): CB 42.870 42.870 41.556 1.314 RESID 8 (F): H 9.540 9.540 8.534 1.006 RESID 9 (D): N 123.959 123.959 124.883 -0.924 RESID 9 (D): HA 5.533 5.533 4.641 0.892 RESID 9 (D): CA 54.765 54.765 55.334 -0.569 RESID 9 (D): CB 41.313 41.313 41.191 0.122 RESID 9 (D): H 9.266 9.266 9.209 0.057 RESID 10 (I): N 124.122 124.122 125.238 -1.116 RESID 10 (I): HA 5.172 5.172 4.567 0.605 RESID 10 (I): CA 58.159 58.159 59.926 -1.767 RESID 10 (I): CB 37.703 37.703 37.377 0.326 RESID 10 (I): H 9.030 9.030 7.811 1.219 RESID 11 (A): N 132.244 132.244 130.615 1.629 RESID 11 (A): HA 5.165 5.165 5.046 0.119 RESID 11 (A): CA 50.664 50.664 49.992 0.672 RESID 11 (A): CB 52.561 52.561 23.095 29.466 RESID 11 (A): H 9.603 9.603 9.176 0.427 RESID 12 (V): N 118.199 118.199 120.911 -2.712 RESID 12 (V): HA 4.511 4.511 4.563 -0.052 RESID 12 (V): CA 60.426 60.426 61.386 -0.960 RESID 12 (V): CB 33.181 33.181 33.135 0.046 RESID 12 (V): H 8.943 8.943 8.815 0.128 RESID 13 (D): N 130.748 130.748 129.112 1.636 RESID 13 (D): HA 4.320 4.320 4.261 0.059 RESID 13 (D): CA 55.826 55.826 55.459 0.367 RESID 13 (D): CB 39.835 39.835 39.894 -0.059 RESID 13 (D): H 9.846 9.846 8.959 0.887 RESID 14 (G): N 101.493 101.493 103.856 -2.363 RESID 14 (G): CA 45.082 45.082 44.906 0.176 RESID 14 (G): H 8.558 8.558 8.587 -0.029 RESID 15 (E): N 123.014 123.014 124.014 -1.000 RESID 15 (E): HA 4.836 4.836 4.672 0.164 RESID 15 (E): CA 52.753 52.753 52.925 -0.172 RESID 15 (E): CB 30.236 30.236 30.140 0.097 RESID 15 (E): H 8.046 8.046 7.662 0.384 RESID 16 (P): HA 4.176 4.176 4.570 -0.394 RESID 16 (P): CA 64.546 64.546 63.011 1.536 RESID 16 (P): CB 62.111 62.111 32.354 29.757 RESID 17 (L): N 125.784 125.784 123.998 1.786 RESID 17 (L): HA 4.687 4.687 4.123 0.564 RESID 17 (L): CA 55.348 55.348 56.640 -1.292 RESID 17 (L): CB 44.157 44.157 42.556 1.601 RESID 17 (L): H 9.189 9.189 8.763 0.426 RESID 18 (G): N 102.200 102.200 103.841 -1.641 RESID 18 (G): CA 44.969 44.969 44.591 0.378 RESID 18 (G): H 7.256 7.256 7.452 -0.196 RESID 19 (R): N 120.995 120.995 123.012 -2.017 RESID 19 (R): HA 5.622 5.622 4.739 0.883 RESID 19 (R): CA 55.015 55.015 54.871 0.144 RESID 19 (R): CB 33.340 33.340 33.059 0.281 RESID 19 (R): H 8.320 8.320 8.337 -0.017 RESID 20 (V): N 126.616 126.616 124.807 1.809 RESID 20 (V): HA 4.603 4.603 4.914 -0.311 RESID 20 (V): CA 59.941 59.941 60.758 -0.817 RESID 20 (V): CB 34.883 34.883 32.593 2.290 RESID 20 (V): H 9.364 9.364 8.604 0.760 RESID 21 (S): N 120.061 120.061 120.985 -0.924 RESID 21 (S): HA 5.515 5.515 5.133 0.382 RESID 21 (S): CA 55.317 55.317 55.642 -0.326 RESID 21 (S): CB 36.773 36.773 65.692 -28.919 RESID 21 (S): H 8.768 8.768 7.839 0.929 RESID 22 (F): N 118.878 118.878 117.445 1.433 RESID 22 (F): HA 5.237 5.237 5.212 0.025 RESID 22 (F): CA 55.688 55.688 56.944 -1.256 RESID 22 (F): CB 42.574 42.574 43.137 -0.563 RESID 22 (F): H 9.508 9.508 9.071 0.437 RESID 23 (E): N 122.926 122.926 123.725 -0.799 RESID 23 (E): HA 4.749 4.749 4.592 0.157 RESID 23 (E): CA 54.949 54.949 54.833 0.116 RESID 23 (E): CB 31.629 31.629 30.295 1.334 RESID 23 (E): H 8.740 8.740 9.002 -0.262 RESID 24 (L): N 122.262 122.262 127.900 -5.638 RESID 24 (L): HA 4.697 4.697 4.560 0.137 RESID 24 (L): CA 51.551 51.551 54.435 -2.884 RESID 24 (L): CB 43.120 43.120 42.583 0.537 RESID 24 (L): H 8.185 8.185 7.989 0.196 RESID 25 (F): N 124.423 124.423 124.146 0.277 RESID 25 (F): HA 5.108 5.108 4.643 0.465 RESID 25 (F): CA 54.290 54.290 57.500 -3.210 RESID 25 (F): CB 35.961 35.961 36.502 -0.541 RESID 25 (F): H 8.815 8.815 9.421 -0.606 RESID 26 (A): N 128.683 128.683 125.268 3.415 RESID 26 (A): HA 3.771 3.771 4.220 -0.449 RESID 26 (A): CA 54.286 54.286 54.507 -0.221 RESID 26 (A): CB 18.625 18.625 18.443 0.182 RESID 26 (A): H 8.433 8.433 8.230 0.203 RESID 27 (D): N 114.069 114.069 117.213 -3.144 RESID 27 (D): HA 4.243 4.243 4.522 -0.279 RESID 27 (D): CA 55.328 55.328 56.430 -1.102 RESID 27 (D): CB 38.855 38.855 41.172 -2.317 RESID 27 (D): H 9.052 9.052 8.492 0.560 RESID 28 (K): N 117.763 117.763 117.017 0.746 RESID 28 (K): HA 4.571 4.571 4.463 0.108 RESID 28 (K): CA 56.232 56.232 56.990 -0.758 RESID 28 (K): CB 35.922 35.922 34.922 1.000 RESID 28 (K): H 7.545 7.545 8.066 -0.521 RESID 29 (V): N 114.212 114.212 115.510 -1.298 RESID 29 (V): HA 4.451 4.451 4.592 -0.141 RESID 29 (V): CA 58.089 58.089 58.855 -0.766 RESID 29 (V): CB 31.745 31.745 31.437 0.308 RESID 29 (V): H 8.368 8.368 8.231 0.137 RESID 30 (P): HA 4.395 4.395 4.249 0.146 RESID 30 (P): CA 66.083 66.083 65.637 0.446 RESID 30 (P): CB 31.304 31.304 32.229 -0.925 RESID 31 (K): N 123.500 123.500 118.505 4.995 RESID 31 (K): HA 4.007 4.007 3.959 0.048 RESID 31 (K): CA 60.356 60.356 59.195 1.161 RESID 31 (K): CB 32.279 32.279 31.421 0.858 RESID 31 (K): H 10.663 10.663 8.631 2.032 RESID 32 (T): N 123.707 123.707 111.670 12.037 RESID 32 (T): HA 3.988 3.988 4.037 -0.049 RESID 32 (T): CA 37.678 37.678 64.813 -27.135 RESID 32 (T): CB 38.883 38.883 68.784 -29.901 RESID 32 (T): H 10.283 10.283 7.494 2.789 RESID 33 (A): N 125.366 125.366 124.858 0.508 RESID 33 (A): HA 4.037 4.037 4.371 -0.334 RESID 33 (A): CA 55.867 55.867 55.578 0.289 RESID 33 (A): CB 18.235 18.235 18.337 -0.102 RESID 33 (A): H 9.281 9.281 8.522 0.759 RESID 34 (E): N 117.040 117.040 117.956 -0.916 RESID 34 (E): HA 4.509 4.509 4.008 0.501 RESID 34 (E): CA 57.886 57.886 59.438 -1.552 RESID 34 (E): CB 57.903 57.903 29.533 28.370 RESID 34 (E): H 8.027 8.027 8.519 -0.492 RESID 35 (N): N 115.398 115.398 118.804 -3.406 RESID 35 (N): HA 4.054 4.054 4.555 -0.501 RESID 35 (N): CA 56.631 56.631 56.498 0.133 RESID 35 (N): CB 39.465 39.465 38.620 0.845 RESID 35 (N): H 7.139 7.139 7.730 -0.591 RESID 36 (F): N 117.607 117.607 120.431 -2.824 RESID 36 (F): HA 4.109 4.109 4.372 -0.263 RESID 36 (F): CA 61.391 61.391 60.369 1.022 RESID 36 (F): CB 40.013 40.013 39.210 0.803 RESID 36 (F): H 7.012 7.012 7.793 -0.781 RESID 37 (R): N 120.804 120.804 120.172 0.632 RESID 37 (R): HA 3.632 3.632 4.066 -0.434 RESID 37 (R): CA 60.381 60.381 59.328 1.053 RESID 37 (R): CB 29.860 29.860 30.459 -0.599 RESID 37 (R): H 8.935 8.935 8.696 0.239 RESID 38 (A): N 118.869 118.869 122.764 -3.895 RESID 38 (A): HA 4.069 4.069 4.060 0.009 RESID 38 (A): CA 54.340 54.340 55.091 -0.751 RESID 38 (A): CB 18.235 18.235 18.286 -0.051 RESID 38 (A): H 8.687 8.687 8.290 0.397 RESID 39 (L): N 120.488 120.488 118.311 2.177 RESID 39 (L): HA 3.744 3.744 4.050 -0.306 RESID 39 (L): CA 57.115 57.115 57.250 -0.135 RESID 39 (L): CB 41.026 41.026 42.096 -1.070 RESID 39 (L): H 8.173 8.173 7.722 0.451 RESID 40 (S): N 118.952 118.952 113.984 4.968 RESID 40 (S): HA 4.444 4.444 3.883 0.561 RESID 40 (S): CA 62.334 62.334 61.520 0.814 RESID 40 (S): CB 62.884 62.884 62.719 0.165 RESID 40 (S): H 7.900 7.900 7.751 0.149 RESID 41 (T): N 108.208 108.208 111.615 -3.407 RESID 41 (T): HA 4.288 4.288 4.129 0.159 RESID 41 (T): CA 62.810 62.810 64.688 -1.878 RESID 41 (T): CB 69.221 69.221 69.689 -0.468 RESID 41 (T): H 7.974 7.974 8.328 -0.354 RESID 42 (G): N 108.122 108.122 109.462 -1.340 RESID 42 (G): CA 45.757 45.757 45.227 0.530 RESID 42 (G): H 7.582 7.582 7.983 -0.401 RESID 43 (E): N 118.454 118.454 122.515 -4.061 RESID 43 (E): HA 4.120 4.120 3.940 0.180 RESID 43 (E): CA 58.357 58.357 58.651 -0.294 RESID 43 (E): CB 29.942 29.942 29.055 0.887 RESID 43 (E): H 8.009 8.009 7.847 0.162 RESID 44 (K): N 118.055 118.055 119.209 -1.154 RESID 44 (K): HA 4.281 4.281 3.985 0.296 RESID 44 (K): CA 54.120 54.120 57.649 -3.529 RESID 44 (K): CB 30.296 30.296 32.627 -2.331 RESID 44 (K): H 9.102 9.102 7.719 1.383 RESID 45 (G): N 105.305 105.305 105.266 0.039 RESID 45 (G): CA 44.531 44.531 45.127 -0.596 RESID 45 (G): H 7.939 7.939 8.255 -0.316 RESID 46 (F): N 113.461 113.461 116.050 -2.589 RESID 46 (F): HA 4.624 4.624 4.954 -0.330 RESID 46 (F): CA 53.881 53.881 55.712 -1.831 RESID 46 (F): CB 39.468 39.468 39.160 0.308 RESID 46 (F): H 6.413 6.413 7.564 -1.151 RESID 47 (G): N 104.416 104.416 106.681 -2.265 RESID 47 (G): CA 45.458 45.458 45.008 0.450 RESID 47 (G): H 7.686 7.686 8.474 -0.788 RESID 48 (Y): N 113.530 113.530 120.764 -7.234 RESID 48 (Y): HA 4.208 4.208 4.613 -0.405 RESID 48 (Y): CA 57.039 57.039 57.487 -0.448 RESID 48 (Y): CB 38.419 38.419 39.057 -0.638 RESID 48 (Y): H 6.887 6.887 8.076 -1.189 RESID 49 (K): N 124.631 124.631 121.135 3.496 RESID 49 (K): HA 3.595 3.595 4.036 -0.441 RESID 49 (K): CA 60.882 60.882 58.025 2.857 RESID 49 (K): CB 31.168 31.168 32.678 -1.510 RESID 49 (K): H 8.474 8.474 7.931 0.543 RESID 50 (G): N 117.591 117.591 112.332 5.259 RESID 50 (G): CA 45.041 45.041 45.974 -0.932 RESID 50 (G): H 9.482 9.482 9.002 0.480 RESID 51 (S): N 116.156 116.156 115.833 0.323 RESID 51 (S): HA 4.658 4.658 4.429 0.229 RESID 51 (S): CA 58.682 58.682 60.659 -1.977 RESID 51 (S): CB 64.607 64.607 63.898 0.709 RESID 51 (S): H 8.397 8.397 7.983 0.414 RESID 52 (C): N 114.800 114.800 117.166 -2.366 RESID 52 (C): HA 5.895 5.895 4.393 1.502 RESID 52 (C): CA 55.965 55.965 59.142 -3.177 RESID 52 (C): CB 31.719 31.719 28.228 3.491 RESID 52 (C): H 9.858 9.858 7.536 2.322 RESID 53 (F): N 122.839 122.839 120.820 2.019 RESID 53 (F): HA 4.853 4.853 4.757 0.096 RESID 53 (F): CA 58.083 58.083 57.715 0.368 RESID 53 (F): CB 38.728 38.728 40.628 -1.900 RESID 53 (F): H 8.702 8.702 8.474 0.228 RESID 54 (H): N 119.944 119.944 122.336 -2.392 RESID 54 (H): HA 4.706 4.706 4.814 -0.108 RESID 54 (H): CA 56.985 56.985 55.387 1.598 RESID 54 (H): CB 31.344 31.344 30.754 0.590 RESID 54 (H): H 7.623 7.623 8.677 -1.054 RESID 55 (R): N 122.758 122.758 119.455 3.303 RESID 55 (R): HA 5.099 5.099 4.821 0.278 RESID 55 (R): CA 54.703 54.703 56.351 -1.648 RESID 55 (R): CB 33.771 33.771 32.956 0.815 RESID 55 (R): H 7.031 7.031 7.905 -0.874 RESID 56 (I): N 126.170 126.170 126.016 0.154 RESID 56 (I): HA 4.589 4.589 4.490 0.099 RESID 56 (I): CA 61.451 61.451 61.432 0.019 RESID 56 (I): CB 41.632 41.632 42.207 -0.575 RESID 56 (I): H 9.166 9.166 9.058 0.108 RESID 57 (I): N 127.731 127.731 126.464 1.267 RESID 57 (I): HA 5.197 5.197 4.976 0.221 RESID 57 (I): CA 57.614 57.614 57.703 -0.089 RESID 57 (I): CB 40.015 40.015 39.768 0.247 RESID 57 (I): H 8.718 8.718 8.451 0.267 RESID 58 (P): HA 4.324 4.324 4.572 -0.248 RESID 58 (P): CA 62.949 62.949 63.060 -0.112 RESID 58 (P): CB 31.911 31.911 29.874 2.037 RESID 59 (G): N 113.877 113.877 108.198 5.679 RESID 59 (G): CA 45.178 45.178 45.914 -0.736 RESID 59 (G): H 9.679 9.679 8.453 1.226 RESID 60 (F): N 118.955 118.955 121.727 -2.772 RESID 60 (F): HA 5.093 5.093 5.161 -0.068 RESID 60 (F): CA 56.745 56.745 58.112 -1.367 RESID 60 (F): CB 39.693 39.693 42.399 -2.706 RESID 60 (F): H 8.095 8.095 7.924 0.171 RESID 61 (M): N 110.963 110.963 110.916 0.047 RESID 61 (M): HA 5.311 5.311 5.001 0.310 RESID 61 (M): CA 54.802 54.802 55.435 -0.633 RESID 61 (M): CB 34.892 34.892 34.316 0.576 RESID 61 (M): H 8.088 8.088 7.804 0.284 RESID 62 (C): N 114.627 114.627 118.100 -3.473 RESID 62 (C): HA 4.873 4.873 5.033 -0.160 RESID 62 (C): CA 57.335 57.335 57.404 -0.069 RESID 62 (C): CB 60.060 60.060 31.494 28.566 RESID 62 (C): H 8.474 8.474 8.597 -0.123 RESID 63 (Q): N 126.463 126.463 118.523 7.940 RESID 63 (Q): HA 5.376 5.376 5.260 0.116 RESID 63 (Q): CA 54.524 54.524 55.607 -1.083 RESID 63 (Q): CB 30.400 30.400 32.710 -2.310 RESID 63 (Q): H 9.651 9.651 8.981 0.670 RESID 64 (G): N 110.531 110.531 107.969 2.562 RESID 64 (G): CA 44.400 44.400 44.002 0.398 RESID 64 (G): H 7.352 7.352 8.099 -0.747 RESID 65 (G): N 105.572 105.572 108.441 -2.869 RESID 65 (G): CA 46.425 46.425 45.835 0.590 RESID 65 (G): H 9.292 9.292 7.818 1.474 RESID 66 (D): N 123.656 123.656 119.543 4.113 RESID 66 (D): HA 4.290 4.290 4.240 0.050 RESID 66 (D): CA 51.505 51.505 53.731 -2.226 RESID 66 (D): CB 38.702 38.702 40.908 -2.206 RESID 66 (D): H 9.910 9.910 7.473 2.437 RESID 67 (F): N 115.914 115.914 119.272 -3.358 RESID 67 (F): HA 4.597 4.597 4.741 -0.144 RESID 67 (F): CA 55.784 55.784 56.788 -1.004 RESID 67 (F): CB 39.357 39.357 37.931 1.426 RESID 67 (F): H 6.624 6.624 7.508 -0.884 RESID 68 (T): N 108.853 108.853 112.876 -4.023 RESID 68 (T): HA 4.638 4.638 4.393 0.245 RESID 68 (T): CA 61.621 61.621 61.913 -0.292 RESID 68 (T): CB 68.789 68.789 71.175 -2.386 RESID 68 (T): H 7.320 7.320 7.299 0.021 RESID 69 (R): N 121.780 121.780 123.639 -1.859 RESID 69 (R): HA 4.362 4.362 4.496 -0.134 RESID 69 (R): CA 55.028 55.028 56.256 -1.228 RESID 69 (R): CB 61.533 61.533 30.862 30.671 RESID 69 (R): H 8.655 8.655 8.443 0.212 RESID 70 (H): N 112.009 112.009 117.799 -5.790 RESID 70 (H): HA 4.398 4.398 4.352 0.046 RESID 70 (H): CA 57.135 57.135 58.991 -1.856 RESID 70 (H): CB 58.434 58.434 28.912 29.522 RESID 70 (H): H 6.838 6.838 8.574 -1.736 RESID 71 (N): N 112.340 112.340 114.778 -2.438 RESID 71 (N): HA 4.595 4.595 4.795 -0.200 RESID 71 (N): CA 52.160 52.160 53.859 -1.699 RESID 71 (N): CB 38.707 38.707 39.700 -0.993 RESID 71 (N): H 7.519 7.519 8.454 -0.935 RESID 72 (G): N 110.239 110.239 108.452 1.787 RESID 72 (G): CA 44.573 44.573 45.592 -1.019 RESID 72 (G): H 9.619 9.619 8.058 1.561 RESID 73 (T): N 111.802 111.802 116.492 -4.690 RESID 73 (T): HA 4.487 4.487 4.232 0.255 RESID 73 (T): CA 62.070 62.070 62.891 -0.820 RESID 73 (T): CB 40.762 40.762 69.237 -28.475 RESID 73 (T): H 7.930 7.930 8.096 -0.166 RESID 74 (G): N 113.668 113.668 109.597 4.071 RESID 74 (G): CA 44.908 44.908 45.032 -0.124 RESID 74 (G): H 8.669 8.669 7.365 1.304 RESID 75 (G): N 108.813 108.813 111.136 -2.323 RESID 75 (G): CA 43.037 43.037 44.789 -1.752 RESID 75 (G): H 8.066 8.066 7.802 0.264 RESID 76 (K): N 115.526 115.526 117.071 -1.545 RESID 76 (K): HA 4.585 4.585 4.952 -0.367 RESID 76 (K): CA 55.707 55.707 53.983 1.724 RESID 76 (K): CB 34.515 34.515 36.663 -2.148 RESID 76 (K): H 6.981 6.981 8.265 -1.284 RESID 77 (S): N 114.105 114.105 115.335 -1.230 RESID 77 (S): HA 5.185 5.185 4.666 0.519 RESID 77 (S): CA 56.816 56.816 58.040 -1.224 RESID 77 (S): CB 38.963 38.963 64.448 -25.485 RESID 78 (I): N 110.963 110.963 114.664 -3.701 RESID 78 (I): HA 4.170 4.170 4.510 -0.340 RESID 78 (I): CA 63.517 63.517 61.033 2.484 RESID 78 (I): CB 37.308 37.308 37.125 0.183 RESID 78 (I): H 8.557 8.557 8.306 0.251 RESID 79 (Y): N 120.472 120.472 119.485 0.987 RESID 79 (Y): HA 4.667 4.667 4.798 -0.131 RESID 79 (Y): CA 56.147 56.147 58.966 -2.819 RESID 79 (Y): CB 38.725 38.725 40.682 -1.957 RESID 79 (Y): H 8.007 8.007 7.645 0.362 RESID 80 (G): N 106.402 106.402 106.292 0.110 RESID 80 (G): CA 43.748 43.748 46.345 -2.597 RESID 80 (G): H 7.115 7.115 8.095 -0.980 RESID 81 (E): N 122.838 122.838 116.679 6.159 RESID 81 (E): HA 3.946 3.946 4.551 -0.605 RESID 81 (E): CA 60.138 60.138 56.663 3.475 RESID 81 (E): CB 30.108 30.108 32.572 -2.464 RESID 81 (E): H 8.878 8.878 8.490 0.388 RESID 82 (K): HA 5.525 5.525 3.772 1.753 RESID 82 (K): CA 53.775 53.775 55.990 -2.215 RESID 82 (K): CB 36.311 36.311 32.328 3.983 RESID 82 (K): H 7.799 7.799 7.692 0.107 RESID 83 (F): N 116.432 116.432 115.319 1.113 RESID 83 (F): HA 4.945 4.945 4.853 0.092 RESID 83 (F): CA 55.737 55.737 54.566 1.171 RESID 83 (F): CB 41.294 41.294 41.395 -0.101 RESID 83 (F): H 9.147 9.147 7.639 1.508 RESID 84 (E): N 119.352 119.352 119.907 -0.555 RESID 84 (E): HA 3.802 3.802 4.317 -0.515 RESID 84 (E): CA 56.197 56.197 55.660 0.537 RESID 84 (E): CB 29.105 29.105 30.392 -1.288 RESID 84 (E): H 9.252 9.252 8.404 0.848 RESID 85 (D): N 118.583 118.583 121.271 -2.688 RESID 85 (D): HA 4.226 4.226 4.426 -0.200 RESID 85 (D): CA 53.974 53.974 55.176 -1.202 RESID 85 (D): CB 40.785 40.785 41.268 -0.483 RESID 85 (D): H 8.593 8.593 8.503 0.090 RESID 86 (E): N 131.488 131.488 120.678 10.810 RESID 86 (E): HA 3.795 3.795 4.204 -0.409 RESID 86 (E): CA 60.273 60.273 57.171 3.102 RESID 86 (E): CB 31.639 31.639 30.580 1.059 RESID 86 (E): H 9.461 9.461 8.768 0.693 RESID 87 (N): N 106.549 106.549 114.398 -7.849 RESID 87 (N): HA 4.130 4.130 4.012 0.118 RESID 87 (N): CA 52.589 52.589 51.898 0.691 RESID 87 (N): CB 39.349 39.349 39.438 -0.089 RESID 87 (N): H 7.044 7.044 7.513 -0.469 RESID 88 (F): N 112.731 112.731 114.815 -2.084 RESID 88 (F): HA 5.927 5.927 4.873 1.054 RESID 88 (F): CA 55.688 55.688 56.332 -0.644 RESID 88 (F): CB 38.820 38.820 38.509 0.311 RESID 88 (F): H 8.319 8.319 8.066 0.253 RESID 89 (I): N 119.556 119.556 120.676 -1.120 RESID 89 (I): HA 3.652 3.652 3.843 -0.191 RESID 89 (I): CA 64.887 64.887 63.610 1.277 RESID 89 (I): CB 38.939 38.939 37.669 1.270 RESID 89 (I): H 8.302 8.302 7.838 0.464 RESID 90 (L): N 116.951 116.951 120.117 -3.166 RESID 90 (L): HA 4.456 4.456 4.330 0.126 RESID 90 (L): CA 54.185 54.185 53.280 0.905 RESID 90 (L): CB 41.910 41.910 40.775 1.135 RESID 90 (L): H 7.746 7.746 7.810 -0.064 RESID 91 (K): N 118.722 118.722 121.129 -2.407 RESID 91 (K): HA 4.628 4.628 4.107 0.521 RESID 91 (K): CA 54.315 54.315 55.703 -1.388 RESID 91 (K): CB 34.550 34.550 33.689 0.861 RESID 91 (K): H 8.057 8.057 7.918 0.139 RESID 92 (H): N 122.221 122.221 120.296 1.925 RESID 92 (H): HA 4.342 4.342 4.328 0.014 RESID 92 (H): CA 56.756 56.756 56.906 -0.150 RESID 92 (H): CB 25.895 25.895 27.864 -1.969 RESID 92 (H): H 10.706 10.706 8.365 2.341 RESID 93 (T): N 110.178 110.178 113.047 -2.869 RESID 93 (T): HA 4.004 4.004 4.417 -0.413 RESID 93 (T): CA 63.018 63.018 60.755 2.263 RESID 93 (T): CB 69.341 69.341 69.546 -0.205 RESID 93 (T): H 7.261 7.261 7.677 -0.416 RESID 94 (G): N 106.990 106.990 109.022 -2.032 RESID 94 (G): CA 45.454 45.454 44.165 1.289 RESID 94 (G): H 7.489 7.489 7.257 0.232 RESID 95 (P): HA 3.804 3.804 4.422 -0.618 RESID 95 (P): CA 62.539 62.539 62.663 -0.124 RESID 95 (P): CB 61.952 61.952 32.444 29.509 RESID 96 (G): N 109.908 109.908 108.322 1.586 RESID 96 (G): CA 44.829 44.829 45.519 -0.690 RESID 96 (G): H 9.271 9.271 8.792 0.479 RESID 97 (I): N 121.176 121.176 119.938 1.238 RESID 97 (I): HA 4.115 4.115 4.286 -0.171 RESID 97 (I): CA 59.311 59.311 59.051 0.260 RESID 97 (I): CB 37.758 37.758 38.599 -0.841 RESID 97 (I): H 6.765 6.765 7.217 -0.452 RESID 98 (L): N 128.477 128.477 126.962 1.515 RESID 98 (L): HA 4.998 4.998 4.518 0.480 RESID 98 (L): CA 53.233 53.233 52.724 0.509 RESID 98 (L): CB 43.625 43.625 44.799 -1.174 RESID 98 (L): H 7.872 7.872 8.319 -0.447 RESID 99 (S): N 118.325 118.325 115.281 3.044 RESID 99 (S): HA 5.316 5.316 5.132 0.184 RESID 99 (S): CA 54.909 54.909 56.770 -1.861 RESID 99 (S): CB 65.380 65.380 65.918 -0.538 RESID 99 (S): H 8.285 8.285 7.406 0.879 RESID 100 (M): N 122.826 122.826 121.597 1.229 RESID 100 (M): HA 5.259 5.259 4.806 0.453 RESID 100 (M): CA 53.800 53.800 54.650 -0.850 RESID 100 (M): CB 30.960 30.960 32.773 -1.812 RESID 100 (M): H 8.544 8.544 8.392 0.152 RESID 101 (A): N 125.971 125.971 128.376 -2.405 RESID 101 (A): HA 4.276 4.276 4.176 0.100 RESID 101 (A): CA 51.498 51.498 51.640 -0.142 RESID 101 (A): CB 19.403 19.403 17.484 1.919 RESID 101 (A): H 7.999 7.999 8.837 -0.838 RESID 102 (N): N 113.207 113.207 118.262 -5.055 RESID 102 (N): HA 4.576 4.576 4.778 -0.202 RESID 102 (N): CA 53.841 53.841 55.603 -1.762 RESID 102 (N): CB 40.379 40.379 39.585 0.794 RESID 102 (N): H 8.097 8.097 7.699 0.398 RESID 103 (A): N 123.056 123.056 119.627 3.429 RESID 103 (A): HA 4.785 4.785 4.663 0.122 RESID 103 (A): CA 50.154 50.154 51.281 -1.127 RESID 103 (A): CB 19.029 19.029 19.234 -0.205 RESID 103 (A): H 8.787 8.787 8.209 0.578 RESID 104 (G): N 108.942 108.942 108.316 0.626 RESID 104 (G): CA 43.409 43.409 45.235 -1.826 RESID 104 (G): H 8.111 8.111 8.404 -0.293 RESID 105 (P): HA 4.327 4.327 4.487 -0.160 RESID 105 (P): CA 63.883 63.883 62.704 1.179 RESID 105 (P): CB 31.902 31.902 30.713 1.189 RESID 106 (N): N 118.866 118.866 122.820 -3.954 RESID 106 (N): HA 3.997 3.997 4.320 -0.323 RESID 106 (N): CA 54.103 54.103 54.559 -0.456 RESID 106 (N): CB 36.992 36.992 37.547 -0.555 RESID 106 (N): H 8.866 8.866 9.531 -0.665 RESID 107 (T): N 109.971 109.971 107.584 2.387 RESID 107 (T): HA 4.434 4.434 3.852 0.582 RESID 107 (T): CA 60.040 60.040 63.968 -3.928 RESID 107 (T): CB 39.196 39.196 67.486 -28.290 RESID 107 (T): H 10.165 10.165 8.773 1.392 RESID 108 (N): N 120.251 120.251 120.053 0.198 RESID 108 (N): HA 4.215 4.215 4.927 -0.712 RESID 108 (N): CA 55.448 55.448 52.603 2.845 RESID 108 (N): CB 39.600 39.600 37.114 2.486 RESID 108 (N): H 7.349 7.349 7.902 -0.553 RESID 109 (G): N 110.632 110.632 110.226 0.406 RESID 109 (G): CA 46.039 46.039 46.183 -0.144 RESID 109 (G): H 9.188 9.188 7.885 1.303 RESID 110 (S): N 116.806 116.806 112.391 4.415 RESID 110 (S): HA 4.698 4.698 4.432 0.266 RESID 110 (S): CA 57.454 57.454 57.714 -0.260 RESID 110 (S): CB 65.964 65.964 62.864 3.100 RESID 110 (S): H 8.738 8.738 8.228 0.510 RESID 111 (Q): N 124.263 124.263 121.081 3.182 RESID 111 (Q): HA 5.168 5.168 4.115 1.053 RESID 111 (Q): CA 57.494 57.494 57.518 -0.024 RESID 111 (Q): CB 31.632 31.632 29.586 2.046 RESID 111 (Q): H 8.388 8.388 8.077 0.311 RESID 112 (F): N 117.560 117.560 116.189 1.371 RESID 112 (F): HA 5.714 5.714 3.972 1.742 RESID 112 (F): CA 55.447 55.447 58.957 -3.510 RESID 112 (F): CB 43.000 43.000 38.297 4.703 RESID 112 (F): H 8.058 8.058 7.970 0.088 RESID 113 (F): N 116.199 116.199 124.161 -7.962 RESID 113 (F): HA 5.670 5.670 4.996 0.674 RESID 113 (F): CA 54.437 54.437 56.459 -2.022 RESID 113 (F): CB 42.617 42.617 41.564 1.053 RESID 113 (F): H 9.795 9.795 7.050 2.745 RESID 114 (I): N 118.391 118.391 124.924 -6.533 RESID 114 (I): HA 4.794 4.794 3.829 0.965 RESID 114 (I): CA 60.060 60.060 61.128 -1.068 RESID 114 (I): CB 40.162 40.162 39.548 0.614 RESID 114 (I): H 9.098 9.098 8.632 0.466 RESID 115 (C): N 125.271 125.271 128.575 -3.304 RESID 115 (C): HA 4.752 4.752 4.833 -0.081 RESID 115 (C): CA 60.672 60.672 58.113 2.559 RESID 115 (C): CB 58.569 58.569 28.410 30.159 RESID 115 (C): H 9.597 9.597 8.242 1.355 RESID 116 (T): N 115.478 115.478 119.042 -3.564 RESID 116 (T): HA 4.324 4.324 4.302 0.022 RESID 116 (T): CA 60.720 60.720 62.019 -1.299 RESID 116 (T): CB 66.502 66.502 68.598 -2.096 RESID 116 (T): H 8.947 8.947 8.249 0.698 RESID 117 (A): N 121.996 121.996 121.565 0.431 RESID 117 (A): HA 4.358 4.358 4.364 -0.006 RESID 117 (A): CA 50.511 50.511 51.607 -1.096 RESID 117 (A): CB 22.608 22.608 21.058 1.550 RESID 117 (A): H 7.602 7.602 7.157 0.445 RESID 118 (K): N 119.550 119.550 122.445 -2.895 RESID 118 (K): HA 3.779 3.779 3.971 -0.192 RESID 118 (K): CA 57.664 57.664 57.316 0.348 RESID 118 (K): CB 32.499 32.499 31.409 1.090 RESID 118 (K): H 8.690 8.690 8.506 0.184 RESID 119 (T): N 118.759 118.759 116.520 2.239 RESID 119 (T): HA 3.623 3.623 2.098 1.525 RESID 119 (T): CA 57.088 57.088 59.358 -2.270 RESID 119 (T): H 7.328 7.328 7.788 -0.460 RESID 120 (E): N 124.407 124.407 122.436 1.971 RESID 120 (E): HA 4.120 4.120 3.994 0.126 RESID 120 (E): CA 59.072 59.072 58.530 0.542 RESID 120 (E): H 9.092 9.092 8.180 0.912 RESID 121 (W): N 117.495 117.495 118.995 -1.500 RESID 121 (W): HA 4.653 4.653 4.338 0.315 RESID 121 (W): CA 59.461 59.461 58.325 1.137 RESID 121 (W): CB 26.750 26.750 28.401 -1.651 RESID 121 (W): H 7.251 7.251 7.534 -0.283 RESID 122 (L): N 119.528 119.528 120.542 -1.014 RESID 122 (L): HA 4.251 4.251 3.999 0.252 RESID 122 (L): CA 54.500 54.500 56.643 -2.143 RESID 122 (L): CB 38.899 38.899 41.544 -2.645 RESID 122 (L): H 7.019 7.019 6.935 0.084 RESID 123 (D): N 121.832 121.832 117.546 4.286 RESID 123 (D): HA 5.165 5.165 4.317 0.848 RESID 123 (D): CA 55.856 55.856 55.205 0.651 RESID 123 (D): CB 39.372 39.372 39.275 0.097 RESID 123 (D): H 7.607 7.607 8.026 -0.419 RESID 124 (G): N 110.836 110.836 106.152 4.684 RESID 124 (G): CA 45.023 45.023 45.837 -0.814 RESID 124 (G): H 9.522 9.522 8.618 0.904 RESID 125 (K): N 115.016 115.016 117.631 -2.615 RESID 125 (K): HA 4.109 4.109 4.051 0.058 RESID 125 (K): CA 56.248 56.248 56.740 -0.492 RESID 125 (K): CB 35.389 35.389 32.498 2.891 RESID 125 (K): H 7.727 7.727 8.373 -0.646 RESID 126 (H): N 119.223 119.223 114.606 4.617 RESID 126 (H): HA 4.799 4.799 4.921 -0.122 RESID 126 (H): CA 54.559 54.559 54.377 0.182 RESID 126 (H): H 7.571 7.571 7.660 -0.089 RESID 127 (V): N 124.730 124.730 121.827 2.903 RESID 127 (V): HA 4.258 4.258 4.274 -0.016 RESID 127 (V): CA 63.647 63.647 61.596 2.051 RESID 127 (V): CB 33.416 33.416 32.524 0.892 RESID 127 (V): H 8.474 8.474 8.774 -0.300 RESID 128 (V): N 132.814 132.814 127.954 4.860 RESID 128 (V): HA 4.150 4.150 4.486 -0.336 RESID 128 (V): CB 31.369 31.369 32.321 -0.952 RESID 128 (V): H 9.470 9.470 8.682 0.788 RESID 129 (F): N 117.478 117.478 121.047 -3.569 RESID 129 (F): HA 5.253 5.253 4.933 0.320 RESID 129 (F): CA 55.907 55.907 56.277 -0.370 RESID 129 (F): CB 42.456 42.456 39.981 2.475 RESID 129 (F): H 8.086 8.086 8.056 0.030 RESID 130 (G): N 110.497 110.497 107.730 2.767 RESID 130 (G): CA 46.394 46.394 45.305 1.089 RESID 130 (G): H 7.297 7.297 7.276 0.021 RESID 131 (K): N 115.059 115.059 117.154 -2.095 RESID 131 (K): HA 5.207 5.207 4.582 0.625 RESID 131 (K): CA 54.795 54.795 55.823 -1.028 RESID 131 (K): CB 35.852 35.852 35.449 0.403 RESID 131 (K): H 8.353 8.353 8.282 0.071 RESID 132 (V): N 123.802 123.802 126.128 -2.326 RESID 132 (V): HA 3.888 3.888 3.815 0.073 RESID 132 (V): CA 63.947 63.947 64.828 -0.881 RESID 132 (V): CB 32.547 32.547 31.181 1.365 RESID 132 (V): H 9.015 9.015 8.482 0.533 RESID 133 (K): N 131.324 131.324 128.032 3.292 RESID 133 (K): HA 4.424 4.424 4.170 0.254 RESID 133 (K): CA 56.659 56.659 57.137 -0.478 RESID 133 (K): CB 33.867 33.867 33.181 0.686 RESID 133 (K): H 9.469 9.469 8.788 0.681 RESID 134 (E): N 118.178 118.178 116.856 1.322 RESID 134 (E): HA 4.559 4.559 4.375 0.184 RESID 134 (E): CA 55.148 55.148 55.820 -0.672 RESID 134 (E): CB 32.736 32.736 32.365 0.371 RESID 134 (E): H 7.543 7.543 7.634 -0.091 RESID 135 (G): N 107.767 107.767 110.330 -2.563 RESID 135 (G): CA 45.867 45.867 45.056 0.812 RESID 135 (G): H 8.693 8.693 8.709 -0.016 RESID 136 (M): N 122.307 122.307 119.119 3.188 RESID 136 (M): HA 4.437 4.437 4.109 0.328 RESID 136 (M): CA 56.659 56.659 56.619 0.040 RESID 136 (M): CB 30.025 30.025 31.800 -1.775 RESID 136 (M): H 8.790 8.790 8.470 0.320 RESID 137 (N): N 114.221 114.221 117.212 -2.991 RESID 137 (N): HA 4.450 4.450 4.431 0.019 RESID 137 (N): CA 55.926 55.926 55.779 0.147 RESID 137 (N): CB 35.817 35.817 37.390 -1.573 RESID 137 (N): H 8.849 8.849 8.653 0.196 RESID 138 (I): N 123.949 123.949 119.705 4.244 RESID 138 (I): HA 3.750 3.750 3.918 -0.168 RESID 138 (I): CA 61.331 61.331 63.478 -2.147 RESID 138 (I): CB 34.340 34.340 36.738 -2.398 RESID 138 (I): H 7.642 7.642 7.681 -0.039 RESID 139 (V): N 121.654 121.654 118.625 3.029 RESID 139 (V): HA 3.844 3.844 3.718 0.126 RESID 139 (V): CA 66.031 66.031 66.472 -0.441 RESID 139 (V): CB 30.976 30.976 30.881 0.095 RESID 139 (V): H 7.244 7.244 7.698 -0.454 RESID 140 (E): N 117.078 117.078 118.518 -1.440 RESID 140 (E): HA 4.043 4.043 4.071 -0.028 RESID 140 (E): CA 59.162 59.162 58.904 0.258 RESID 140 (E): CB 29.419 29.419 29.323 0.096 RESID 140 (E): H 8.291 8.291 7.578 0.713 RESID 141 (A): N 120.813 120.813 122.537 -1.724 RESID 141 (A): HA 4.061 4.061 4.126 -0.065 RESID 141 (A): CA 54.729 54.729 54.830 -0.101 RESID 141 (A): CB 18.016 18.016 18.455 -0.439 RESID 141 (A): H 7.495 7.495 7.526 -0.031 RESID 142 (M): N 117.301 117.301 117.690 -0.389 RESID 142 (M): HA 3.938 3.938 4.279 -0.341 RESID 142 (M): CA 59.610 59.610 59.300 0.310 RESID 142 (M): CB 33.678 33.678 32.361 1.317 RESID 142 (M): H 8.259 8.259 7.997 0.262 RESID 143 (E): N 116.052 116.052 117.355 -1.303 RESID 143 (E): HA 3.716 3.716 4.068 -0.352 RESID 143 (E): CA 59.182 59.182 59.122 0.060 RESID 143 (E): CB 30.271 30.271 28.870 1.401 RESID 143 (E): H 7.832 7.832 8.007 -0.175 RESID 144 (R): N 114.357 114.357 119.139 -4.782 RESID 144 (R): HA 3.922 3.922 4.045 -0.123 RESID 144 (R): CA 57.542 57.542 57.910 -0.368 RESID 144 (R): CB 29.303 29.303 29.145 0.158 RESID 144 (R): H 7.034 7.034 7.334 -0.300 RESID 145 (F): N 115.146 115.146 116.410 -1.264 RESID 145 (F): HA 4.793 4.793 4.809 -0.016 RESID 145 (F): CA 57.614 57.614 56.952 0.662 RESID 145 (F): CB 38.913 38.913 39.307 -0.394 RESID 145 (F): H 7.624 7.624 8.130 -0.506 RESID 146 (G): N 104.498 104.498 107.534 -3.036 RESID 146 (G): CA 44.149 44.149 43.722 0.427 RESID 146 (G): H 7.514 7.514 7.410 0.104 RESID 147 (S): N 109.815 109.815 115.450 -5.635 RESID 147 (S): HA 4.755 4.755 4.736 0.019 RESID 147 (S): CA 58.033 58.033 56.943 1.091 RESID 147 (S): H 8.190 8.190 8.316 -0.126 RESID 148 (R): N 119.789 119.789 125.841 -6.052 RESID 148 (R): HA 4.167 4.167 4.242 -0.075 RESID 148 (R): CA 59.491 59.491 56.827 2.664 RESID 148 (R): CB 29.662 29.662 27.493 2.169 RESID 148 (R): H 8.795 8.795 8.899 -0.104 RESID 149 (N): N 111.378 111.378 117.738 -6.360 RESID 149 (N): HA 4.834 4.834 4.736 0.098 RESID 149 (N): CA 52.120 52.120 53.506 -1.386 RESID 149 (N): CB 38.241 38.241 39.982 -1.741 RESID 149 (N): H 7.841 7.841 8.604 -0.763 RESID 150 (G): N 109.893 109.893 109.560 0.333 RESID 150 (G): CA 44.897 44.897 45.627 -0.730 RESID 150 (G): H 8.040 8.040 7.773 0.267 RESID 151 (K): N 119.608 119.608 122.495 -2.887 RESID 151 (K): HA 4.405 4.405 4.488 -0.083 RESID 151 (K): CA 57.045 57.045 57.383 -0.338 RESID 151 (K): CB 32.269 32.269 33.184 -0.915 RESID 151 (K): H 7.525 7.525 8.087 -0.562 RESID 152 (T): N 116.317 116.317 109.365 6.952 RESID 152 (T): HA 5.532 5.532 4.730 0.802 RESID 152 (T): CA 59.953 59.953 60.104 -0.151 RESID 152 (T): CB 71.108 71.108 72.095 -0.987 RESID 152 (T): H 8.823 8.823 8.333 0.490 RESID 153 (S): N 116.804 116.804 116.065 0.739 RESID 153 (S): HA 4.456 4.456 4.590 -0.134 RESID 153 (S): CA 58.712 58.712 60.162 -1.450 RESID 153 (S): CB 63.477 63.477 63.941 -0.464 RESID 153 (S): H 9.412 9.412 9.023 0.389 RESID 154 (K): N 119.068 119.068 121.922 -2.854 RESID 154 (K): HA 4.532 4.532 4.385 0.147 RESID 154 (K): CA 54.400 54.400 55.893 -1.493 RESID 154 (K): CB 38.406 38.406 33.495 4.911 RESID 154 (K): H 7.527 7.527 7.858 -0.331 RESID 155 (K): N 121.541 121.541 121.073 0.468 RESID 155 (K): HA 4.313 4.313 4.566 -0.253 RESID 155 (K): CA 56.147 56.147 54.953 1.194 RESID 155 (K): CB 31.988 31.988 32.657 -0.669 RESID 155 (K): H 8.791 8.791 8.337 0.454 RESID 156 (I): N 133.980 133.980 128.968 5.012 RESID 156 (I): HA 5.093 5.093 5.077 0.016 RESID 156 (I): CA 59.264 59.264 60.816 -1.552 RESID 156 (I): CB 36.840 36.840 38.176 -1.336 RESID 156 (I): H 9.606 9.606 8.905 0.701 RESID 157 (T): N 116.977 116.977 121.286 -4.309 RESID 157 (T): HA 5.274 5.274 4.917 0.357 RESID 157 (T): CA 59.475 59.475 59.620 -0.145 RESID 157 (T): CB 72.475 72.475 71.909 0.566 RESID 157 (T): H 9.233 9.233 8.542 0.691 RESID 158 (I): N 121.529 121.529 121.715 -0.186 RESID 158 (I): HA 4.242 4.242 4.948 -0.706 RESID 158 (I): CA 60.868 60.868 60.118 0.750 RESID 158 (I): CB 36.790 36.790 38.401 -1.611 RESID 158 (I): H 8.580 8.580 8.580 0.000 RESID 159 (A): N 132.313 132.313 130.539 1.774 RESID 159 (A): HA 4.124 4.124 4.145 -0.021 RESID 159 (A): CA 54.073 54.073 53.910 0.163 RESID 159 (A): CB 19.013 19.013 19.590 -0.577 RESID 159 (A): H 8.873 8.873 8.698 0.175 RESID 160 (D): N 111.257 111.257 116.223 -4.966 RESID 160 (D): HA 4.890 4.890 4.700 0.190 RESID 160 (D): CA 52.639 52.639 53.933 -1.294 RESID 160 (D): CB 43.587 43.587 43.241 0.346 RESID 160 (D): H 8.066 8.066 7.783 0.283 RESID 161 (C): N 115.837 115.837 117.254 -1.417 RESID 161 (C): HA 4.544 4.544 3.280 1.264 RESID 161 (C): CA 55.148 55.148 55.755 -0.607 RESID 161 (C): CB 31.137 31.137 31.165 -0.028 RESID 161 (C): H 8.591 8.591 8.235 0.356 RESID 162 (G): N 103.888 103.888 107.755 -3.867 RESID 162 (G): CA 45.349 45.349 44.869 0.480 RESID 162 (G): H 6.844 6.844 6.715 0.129 RESID 163 (Q): N 120.718 120.718 120.611 0.107 RESID 163 (Q): HA 5.069 5.069 4.638 0.431 RESID 163 (Q): CA 54.809 54.809 56.835 -2.026 RESID 163 (Q): CB 30.590 30.590 29.448 1.142 RESID 163 (Q): H 9.066 9.066 8.493 0.573 RESID 164 (L): N 125.816 125.816 126.334 -0.518 RESID 164 (L): HA 4.607 4.607 4.453 0.154 RESID 164 (L): CA 54.739 54.739 56.018 -1.279 RESID 164 (L): CB 43.362 43.362 42.071 1.291 RESID 164 (L): H 8.593 8.593 9.102 -0.509 N HA C CA CB H RESID 3 (N): -0.303 0.013 ----- -0.003 -2.133 0.188 RESID 4 (P): ----- 0.233 ----- -0.222 0.527 ----- RESID 5 (T): -1.277 0.700 ----- -0.744 -30.819 0.555 RESID 6 (V): -1.180 -0.149 ----- -0.452 0.644 0.461 RESID 7 (F): -2.401 0.831 ----- 0.495 1.215 0.532 RESID 8 (F): -3.379 0.529 ----- -3.901 1.314 1.006 RESID 9 (D): -0.924 0.892 ----- -0.569 0.122 0.057 RESID 10 (I): -1.116 0.605 ----- -1.767 0.326 1.219 RESID 11 (A): 1.629 0.119 ----- 0.672 29.466 0.427 RESID 12 (V): -2.712 -0.052 ----- -0.960 0.046 0.128 RESID 13 (D): 1.636 0.059 ----- 0.367 -0.059 0.887 RESID 14 (G): -2.363 ----- ----- 0.176 ----- -0.029 RESID 15 (E): -1.000 0.164 ----- -0.172 0.097 0.384 RESID 16 (P): ----- -0.394 ----- 1.536 29.757 ----- RESID 17 (L): 1.786 0.564 ----- -1.292 1.601 0.426 RESID 18 (G): -1.641 ----- ----- 0.378 ----- -0.196 RESID 19 (R): -2.017 0.883 ----- 0.144 0.281 -0.017 RESID 20 (V): 1.809 -0.311 ----- -0.817 2.290 0.760 RESID 21 (S): -0.924 0.382 ----- -0.326 -28.919 0.929 RESID 22 (F): 1.433 0.025 ----- -1.256 -0.563 0.437 RESID 23 (E): -0.799 0.157 ----- 0.116 1.334 -0.262 RESID 24 (L): -5.638 0.137 ----- -2.884 0.537 0.196 RESID 25 (F): 0.277 0.465 ----- -3.210 -0.541 -0.606 RESID 26 (A): 3.415 -0.449 ----- -0.221 0.182 0.203 RESID 27 (D): -3.144 -0.279 ----- -1.102 -2.317 0.560 RESID 28 (K): 0.746 0.108 ----- -0.758 1.000 -0.521 RESID 29 (V): -1.298 -0.141 ----- -0.766 0.308 0.137 RESID 30 (P): ----- 0.146 ----- 0.446 -0.925 ----- RESID 31 (K): 4.995 0.048 ----- 1.161 0.858 2.032 RESID 32 (T): 12.037 -0.049 ----- -27.135 -29.901 2.789 RESID 33 (A): 0.508 -0.334 ----- 0.289 -0.102 0.759 RESID 34 (E): -0.916 0.501 ----- -1.552 28.370 -0.492 RESID 35 (N): -3.406 -0.501 ----- 0.133 0.845 -0.591 RESID 36 (F): -2.824 -0.263 ----- 1.022 0.803 -0.781 RESID 37 (R): 0.632 -0.434 ----- 1.053 -0.599 0.239 RESID 38 (A): -3.895 0.009 ----- -0.751 -0.051 0.397 RESID 39 (L): 2.177 -0.306 ----- -0.135 -1.070 0.451 RESID 40 (S): 4.968 0.561 ----- 0.814 0.165 0.149 RESID 41 (T): -3.407 0.159 ----- -1.878 -0.468 -0.354 RESID 42 (G): -1.340 ----- ----- 0.530 ----- -0.401 RESID 43 (E): -4.061 0.180 ----- -0.294 0.887 0.162 RESID 44 (K): -1.154 0.296 ----- -3.529 -2.331 1.383 RESID 45 (G): 0.039 ----- ----- -0.596 ----- -0.316 RESID 46 (F): -2.589 -0.330 ----- -1.831 0.308 -1.151 RESID 47 (G): -2.265 ----- ----- 0.450 ----- -0.788 RESID 48 (Y): -7.234 -0.405 ----- -0.448 -0.638 -1.189 RESID 49 (K): 3.496 -0.441 ----- 2.857 -1.510 0.543 RESID 50 (G): 5.259 ----- ----- -0.932 ----- 0.480 RESID 51 (S): 0.323 0.229 ----- -1.977 0.709 0.414 RESID 52 (C): -2.366 1.502 ----- -3.177 3.491 2.322 RESID 53 (F): 2.019 0.096 ----- 0.368 -1.900 0.228 RESID 54 (H): -2.392 -0.108 ----- 1.598 0.590 -1.054 RESID 55 (R): 3.303 0.278 ----- -1.648 0.815 -0.874 RESID 56 (I): 0.154 0.099 ----- 0.019 -0.575 0.108 RESID 57 (I): 1.267 0.221 ----- -0.089 0.247 0.267 RESID 58 (P): ----- -0.248 ----- -0.112 2.037 ----- RESID 59 (G): 5.679 ----- ----- -0.736 ----- 1.226 RESID 60 (F): -2.772 -0.068 ----- -1.367 -2.706 0.171 RESID 61 (M): 0.047 0.310 ----- -0.633 0.576 0.284 RESID 62 (C): -3.473 -0.160 ----- -0.069 28.566 -0.123 RESID 63 (Q): 7.940 0.116 ----- -1.083 -2.310 0.670 RESID 64 (G): 2.562 ----- ----- 0.398 ----- -0.747 RESID 65 (G): -2.869 ----- ----- 0.590 ----- 1.474 RESID 66 (D): 4.113 0.050 ----- -2.226 -2.206 2.437 RESID 67 (F): -3.358 -0.144 ----- -1.004 1.426 -0.884 RESID 68 (T): -4.023 0.245 ----- -0.292 -2.386 0.021 RESID 69 (R): -1.859 -0.134 ----- -1.228 30.671 0.212 RESID 70 (H): -5.790 0.046 ----- -1.856 29.522 -1.736 RESID 71 (N): -2.438 -0.200 ----- -1.699 -0.993 -0.935 RESID 72 (G): 1.787 ----- ----- -1.019 ----- 1.561 RESID 73 (T): -4.690 0.255 ----- -0.820 -28.475 -0.166 RESID 74 (G): 4.071 ----- ----- -0.124 ----- 1.304 RESID 75 (G): -2.323 ----- ----- -1.752 ----- 0.264 RESID 76 (K): -1.545 -0.367 ----- 1.724 -2.148 -1.284 RESID 77 (S): -1.230 0.519 ----- -1.224 -25.485 ----- RESID 78 (I): -3.701 -0.340 ----- 2.484 0.183 0.251 RESID 79 (Y): 0.987 -0.131 ----- -2.819 -1.957 0.362 RESID 80 (G): 0.110 ----- ----- -2.597 ----- -0.980 RESID 81 (E): 6.159 -0.605 ----- 3.475 -2.464 0.388 RESID 82 (K): ----- 1.753 ----- -2.215 3.983 0.107 RESID 83 (F): 1.113 0.092 ----- 1.171 -0.101 1.508 RESID 84 (E): -0.555 -0.515 ----- 0.537 -1.288 0.848 RESID 85 (D): -2.688 -0.200 ----- -1.202 -0.483 0.090 RESID 86 (E): 10.810 -0.409 ----- 3.102 1.059 0.693 RESID 87 (N): -7.849 0.118 ----- 0.691 -0.089 -0.469 RESID 88 (F): -2.084 1.054 ----- -0.644 0.311 0.253 RESID 89 (I): -1.120 -0.191 ----- 1.277 1.270 0.464 RESID 90 (L): -3.166 0.126 ----- 0.905 1.135 -0.064 RESID 91 (K): -2.407 0.521 ----- -1.388 0.861 0.139 RESID 92 (H): 1.925 0.014 ----- -0.150 -1.969 2.341 RESID 93 (T): -2.869 -0.413 ----- 2.263 -0.205 -0.416 RESID 94 (G): -2.032 ----- ----- 1.289 ----- 0.232 RESID 95 (P): ----- -0.618 ----- -0.124 29.509 ----- RESID 96 (G): 1.586 ----- ----- -0.690 ----- 0.479 RESID 97 (I): 1.238 -0.171 ----- 0.260 -0.841 -0.452 RESID 98 (L): 1.515 0.480 ----- 0.509 -1.174 -0.447 RESID 99 (S): 3.044 0.184 ----- -1.861 -0.538 0.879 RESID 100 (M): 1.229 0.453 ----- -0.850 -1.812 0.152 RESID 101 (A): -2.405 0.100 ----- -0.142 1.919 -0.838 RESID 102 (N): -5.055 -0.202 ----- -1.762 0.794 0.398 RESID 103 (A): 3.429 0.122 ----- -1.127 -0.205 0.578 RESID 104 (G): 0.626 ----- ----- -1.826 ----- -0.293 RESID 105 (P): ----- -0.160 ----- 1.179 1.189 ----- RESID 106 (N): -3.954 -0.323 ----- -0.456 -0.555 -0.665 RESID 107 (T): 2.387 0.582 ----- -3.928 -28.290 1.392 RESID 108 (N): 0.198 -0.712 ----- 2.845 2.486 -0.553 RESID 109 (G): 0.406 ----- ----- -0.144 ----- 1.303 RESID 110 (S): 4.415 0.266 ----- -0.260 3.100 0.510 RESID 111 (Q): 3.182 1.053 ----- -0.024 2.046 0.311 RESID 112 (F): 1.371 1.742 ----- -3.510 4.703 0.088 RESID 113 (F): -7.962 0.674 ----- -2.022 1.053 2.745 RESID 114 (I): -6.533 0.965 ----- -1.068 0.614 0.466 RESID 115 (C): -3.304 -0.081 ----- 2.559 30.159 1.355 RESID 116 (T): -3.564 0.022 ----- -1.299 -2.096 0.698 RESID 117 (A): 0.431 -0.006 ----- -1.096 1.550 0.445 RESID 118 (K): -2.895 -0.192 ----- 0.348 1.090 0.184 RESID 119 (T): 2.239 1.525 ----- -2.270 ----- -0.460 RESID 120 (E): 1.971 0.126 ----- 0.542 ----- 0.912 RESID 121 (W): -1.500 0.315 ----- 1.137 -1.651 -0.283 RESID 122 (L): -1.014 0.252 ----- -2.143 -2.645 0.084 RESID 123 (D): 4.286 0.848 ----- 0.651 0.097 -0.419 RESID 124 (G): 4.684 ----- ----- -0.814 ----- 0.904 RESID 125 (K): -2.615 0.058 ----- -0.492 2.891 -0.646 RESID 126 (H): 4.617 -0.122 ----- 0.182 ----- -0.089 RESID 127 (V): 2.903 -0.016 ----- 2.051 0.892 -0.300 RESID 128 (V): 4.860 -0.336 ----- ----- -0.952 0.788 RESID 129 (F): -3.569 0.320 ----- -0.370 2.475 0.030 RESID 130 (G): 2.767 ----- ----- 1.089 ----- 0.021 RESID 131 (K): -2.095 0.625 ----- -1.028 0.403 0.071 RESID 132 (V): -2.326 0.073 ----- -0.881 1.365 0.533 RESID 133 (K): 3.292 0.254 ----- -0.478 0.686 0.681 RESID 134 (E): 1.322 0.184 ----- -0.672 0.371 -0.091 RESID 135 (G): -2.563 ----- ----- 0.812 ----- -0.016 RESID 136 (M): 3.188 0.328 ----- 0.040 -1.775 0.320 RESID 137 (N): -2.991 0.019 ----- 0.147 -1.573 0.196 RESID 138 (I): 4.244 -0.168 ----- -2.147 -2.398 -0.039 RESID 139 (V): 3.029 0.126 ----- -0.441 0.095 -0.454 RESID 140 (E): -1.440 -0.028 ----- 0.258 0.096 0.713 RESID 141 (A): -1.724 -0.065 ----- -0.101 -0.439 -0.031 RESID 142 (M): -0.389 -0.341 ----- 0.310 1.317 0.262 RESID 143 (E): -1.303 -0.352 ----- 0.060 1.401 -0.175 RESID 144 (R): -4.782 -0.123 ----- -0.368 0.158 -0.300 RESID 145 (F): -1.264 -0.016 ----- 0.662 -0.394 -0.506 RESID 146 (G): -3.036 ----- ----- 0.427 ----- 0.104 RESID 147 (S): -5.635 0.019 ----- 1.091 ----- -0.126 RESID 148 (R): -6.052 -0.075 ----- 2.664 2.169 -0.104 RESID 149 (N): -6.360 0.098 ----- -1.386 -1.741 -0.763 RESID 150 (G): 0.333 ----- ----- -0.730 ----- 0.267 RESID 151 (K): -2.887 -0.083 ----- -0.338 -0.915 -0.562 RESID 152 (T): 6.952 0.802 ----- -0.151 -0.987 0.490 RESID 153 (S): 0.739 -0.134 ----- -1.450 -0.464 0.389 RESID 154 (K): -2.854 0.147 ----- -1.493 4.911 -0.331 RESID 155 (K): 0.468 -0.253 ----- 1.194 -0.669 0.454 RESID 156 (I): 5.012 0.016 ----- -1.552 -1.336 0.701 RESID 157 (T): -4.309 0.357 ----- -0.145 0.566 0.691 RESID 158 (I): -0.186 -0.706 ----- 0.750 -1.611 0.000 RESID 159 (A): 1.774 -0.021 ----- 0.163 -0.577 0.175 RESID 160 (D): -4.966 0.190 ----- -1.294 0.346 0.283 RESID 161 (C): -1.417 1.264 ----- -0.607 -0.028 0.356 RESID 162 (G): -3.867 ----- ----- 0.480 ----- 0.129 RESID 163 (Q): 0.107 0.431 ----- -2.026 1.142 0.573 RESID 164 (L): -0.518 0.154 ----- -1.279 1.291 -0.509 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 155 Average Difference: 0.368 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 186 Average Difference: -0.117 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.552 ppm Count: 162 Average Difference: 0.540 +/- 2.502 ppm DATA CS_STAT_INFO CB RMS: 9.467 ppm Count: 136 Average Difference: -0.579 +/- 9.484 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 155 Average Difference: -0.224 +/- 0.750 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.361 -0.185 RESID 2 (V): CA 61.492 61.492 62.089 -0.597 RESID 2 (V): CB 33.126 33.126 33.436 -0.310 RESID 3 (N): N 126.515 126.515 125.540 0.975 RESID 3 (N): HA 5.137 5.137 5.126 0.011 RESID 3 (N): CA 51.008 51.008 51.296 -0.288 RESID 3 (N): CB 37.799 37.799 39.573 -1.774 RESID 3 (N): H 8.600 8.600 8.375 0.225 RESID 4 (P): HA 4.753 4.753 4.412 0.341 RESID 4 (P): CA 62.669 62.669 62.815 -0.146 RESID 4 (P): CB 33.138 33.138 32.557 0.581 RESID 5 (T): N 114.826 114.826 116.223 -1.397 RESID 5 (T): HA 5.716 5.716 4.898 0.818 RESID 5 (T): CA 60.698 60.698 61.571 -0.873 RESID 5 (T): CB 41.142 41.142 72.105 -30.963 RESID 5 (T): H 8.771 8.771 8.098 0.673 RESID 6 (V): N 120.113 120.113 121.375 -1.262 RESID 6 (V): HA 5.339 5.339 5.420 -0.081 RESID 6 (V): CA 58.797 58.797 59.078 -0.281 RESID 6 (V): CB 36.135 36.135 35.289 0.846 RESID 6 (V): H 8.741 8.741 8.185 0.556 RESID 7 (F): N 118.968 118.968 121.102 -2.134 RESID 7 (F): HA 5.895 5.895 5.120 0.775 RESID 7 (F): CA 55.688 55.688 55.115 0.573 RESID 7 (F): CB 43.043 43.043 41.891 1.153 RESID 7 (F): H 8.954 8.954 8.365 0.589 RESID 8 (F): N 116.774 116.774 119.919 -3.145 RESID 8 (F): HA 5.317 5.317 4.757 0.560 RESID 8 (F): CA 53.423 53.423 57.453 -4.030 RESID 8 (F): CB 42.870 42.870 41.733 1.137 RESID 8 (F): H 9.540 9.540 8.461 1.079 RESID 9 (D): N 123.959 123.959 124.999 -1.040 RESID 9 (D): HA 5.533 5.533 4.667 0.866 RESID 9 (D): CA 54.765 54.765 55.399 -0.634 RESID 9 (D): CB 41.313 41.313 41.238 0.075 RESID 9 (D): H 9.266 9.266 9.222 0.044 RESID 10 (I): N 124.122 124.122 125.001 -0.879 RESID 10 (I): HA 5.172 5.172 4.615 0.557 RESID 10 (I): CA 58.159 58.159 60.057 -1.898 RESID 10 (I): CB 37.703 37.703 37.873 -0.171 RESID 10 (I): H 9.030 9.030 7.842 1.188 RESID 11 (A): N 132.244 132.244 129.952 2.292 RESID 11 (A): HA 5.165 5.165 5.083 0.082 RESID 11 (A): CA 50.664 50.664 50.152 0.512 RESID 11 (A): CB 52.561 52.561 23.209 29.352 RESID 11 (A): H 9.603 9.603 9.141 0.462 RESID 12 (V): N 118.199 118.199 120.546 -2.347 RESID 12 (V): HA 4.511 4.511 4.685 -0.174 RESID 12 (V): CA 60.426 60.426 61.398 -0.972 RESID 12 (V): CB 33.181 33.181 33.343 -0.162 RESID 12 (V): H 8.943 8.943 8.865 0.078 RESID 13 (D): N 130.748 130.748 129.192 1.556 RESID 13 (D): HA 4.320 4.320 4.278 0.042 RESID 13 (D): CA 55.826 55.826 55.353 0.472 RESID 13 (D): CB 39.835 39.835 39.885 -0.050 RESID 13 (D): H 9.846 9.846 8.975 0.871 RESID 14 (G): N 101.493 101.493 104.132 -2.639 RESID 14 (G): CA 45.082 45.082 44.985 0.097 RESID 14 (G): H 8.558 8.558 8.595 -0.037 RESID 15 (E): N 123.014 123.014 123.925 -0.911 RESID 15 (E): HA 4.836 4.836 4.685 0.151 RESID 15 (E): CA 52.753 52.753 52.913 -0.160 RESID 15 (E): CB 30.236 30.236 30.174 0.062 RESID 15 (E): H 8.046 8.046 7.649 0.397 RESID 16 (P): HA 4.176 4.176 4.597 -0.421 RESID 16 (P): CA 64.546 64.546 63.008 1.538 RESID 16 (P): CB 62.111 62.111 32.410 29.701 RESID 17 (L): N 125.784 125.784 123.794 1.990 RESID 17 (L): HA 4.687 4.687 4.131 0.556 RESID 17 (L): CA 55.348 55.348 56.594 -1.246 RESID 17 (L): CB 44.157 44.157 42.584 1.573 RESID 17 (L): H 9.189 9.189 8.721 0.468 RESID 18 (G): N 102.200 102.200 103.825 -1.625 RESID 18 (G): CA 44.969 44.969 44.572 0.397 RESID 18 (G): H 7.256 7.256 7.442 -0.186 RESID 19 (R): N 120.995 120.995 122.886 -1.891 RESID 19 (R): HA 5.622 5.622 4.764 0.858 RESID 19 (R): CA 55.015 55.015 55.084 -0.069 RESID 19 (R): CB 33.340 33.340 32.832 0.508 RESID 19 (R): H 8.320 8.320 8.355 -0.035 RESID 20 (V): N 126.616 126.616 123.788 2.828 RESID 20 (V): HA 4.603 4.603 4.808 -0.205 RESID 20 (V): CA 59.941 59.941 61.442 -1.501 RESID 20 (V): CB 34.883 34.883 33.288 1.595 RESID 20 (V): H 9.364 9.364 8.589 0.775 RESID 21 (S): N 120.061 120.061 120.196 -0.135 RESID 21 (S): HA 5.515 5.515 5.093 0.422 RESID 21 (S): CA 55.317 55.317 55.633 -0.316 RESID 21 (S): CB 36.773 36.773 66.161 -29.388 RESID 21 (S): H 8.768 8.768 7.901 0.867 RESID 22 (F): N 118.878 118.878 117.830 1.048 RESID 22 (F): HA 5.237 5.237 5.157 0.080 RESID 22 (F): CA 55.688 55.688 56.846 -1.158 RESID 22 (F): CB 42.574 42.574 42.897 -0.323 RESID 22 (F): H 9.508 9.508 9.043 0.465 RESID 23 (E): N 122.926 122.926 123.888 -0.962 RESID 23 (E): HA 4.749 4.749 4.508 0.241 RESID 23 (E): CA 54.949 54.949 55.221 -0.272 RESID 23 (E): CB 31.629 31.629 30.273 1.356 RESID 23 (E): H 8.740 8.740 9.037 -0.297 RESID 24 (L): N 122.262 122.262 128.326 -6.064 RESID 24 (L): HA 4.697 4.697 4.645 0.052 RESID 24 (L): CA 51.551 51.551 54.390 -2.839 RESID 24 (L): CB 43.120 43.120 42.648 0.472 RESID 24 (L): H 8.185 8.185 7.935 0.250 RESID 25 (F): N 124.423 124.423 124.682 -0.259 RESID 25 (F): HA 5.108 5.108 4.563 0.545 RESID 25 (F): CA 54.290 54.290 57.151 -2.861 RESID 25 (F): CB 35.961 35.961 36.487 -0.526 RESID 25 (F): H 8.815 8.815 9.339 -0.524 RESID 26 (A): N 128.683 128.683 124.428 4.255 RESID 26 (A): HA 3.771 3.771 4.254 -0.483 RESID 26 (A): CA 54.286 54.286 54.627 -0.341 RESID 26 (A): CB 18.625 18.625 18.511 0.114 RESID 26 (A): H 8.433 8.433 7.797 0.636 RESID 27 (D): N 114.069 114.069 117.232 -3.163 RESID 27 (D): HA 4.243 4.243 4.517 -0.274 RESID 27 (D): CA 55.328 55.328 56.520 -1.192 RESID 27 (D): CB 38.855 38.855 40.885 -2.030 RESID 27 (D): H 9.052 9.052 8.515 0.537 RESID 28 (K): N 117.763 117.763 116.967 0.796 RESID 28 (K): HA 4.571 4.571 4.496 0.075 RESID 28 (K): CA 56.232 56.232 56.837 -0.605 RESID 28 (K): CB 35.922 35.922 34.716 1.206 RESID 28 (K): H 7.545 7.545 7.968 -0.423 RESID 29 (V): N 114.212 114.212 115.823 -1.611 RESID 29 (V): HA 4.451 4.451 4.956 -0.505 RESID 29 (V): CA 58.089 58.089 58.382 -0.293 RESID 29 (V): CB 31.745 31.745 30.661 1.084 RESID 29 (V): H 8.368 8.368 8.282 0.086 RESID 30 (P): HA 4.395 4.395 4.424 -0.029 RESID 30 (P): CA 66.083 66.083 65.639 0.444 RESID 30 (P): CB 31.304 31.304 31.837 -0.533 RESID 31 (K): N 123.500 123.500 117.815 5.685 RESID 31 (K): HA 4.007 4.007 4.075 -0.068 RESID 31 (K): CA 60.356 60.356 58.603 1.753 RESID 31 (K): CB 32.279 32.279 31.594 0.685 RESID 31 (K): H 10.663 10.663 7.789 2.874 RESID 32 (T): N 123.707 123.707 113.948 9.759 RESID 32 (T): HA 3.988 3.988 3.688 0.300 RESID 32 (T): CA 37.678 37.678 65.402 -27.724 RESID 32 (T): CB 38.883 38.883 68.436 -29.553 RESID 32 (T): H 10.283 10.283 7.261 3.022 RESID 33 (A): N 125.366 125.366 124.781 0.585 RESID 33 (A): HA 4.037 4.037 4.361 -0.324 RESID 33 (A): CA 55.867 55.867 55.452 0.415 RESID 33 (A): CB 18.235 18.235 18.338 -0.103 RESID 33 (A): H 9.281 9.281 8.407 0.874 RESID 34 (E): N 117.040 117.040 118.047 -1.007 RESID 34 (E): HA 4.509 4.509 3.930 0.579 RESID 34 (E): CA 57.886 57.886 59.647 -1.760 RESID 34 (E): CB 57.903 57.903 29.455 28.448 RESID 34 (E): H 8.027 8.027 8.467 -0.440 RESID 35 (N): N 115.398 115.398 118.344 -2.946 RESID 35 (N): HA 4.054 4.054 4.450 -0.396 RESID 35 (N): CA 56.631 56.631 56.278 0.353 RESID 35 (N): CB 39.465 39.465 38.509 0.956 RESID 35 (N): H 7.139 7.139 7.490 -0.351 RESID 36 (F): N 117.607 117.607 120.358 -2.751 RESID 36 (F): HA 4.109 4.109 4.377 -0.268 RESID 36 (F): CA 61.391 61.391 60.656 0.735 RESID 36 (F): CB 40.013 40.013 39.223 0.790 RESID 36 (F): H 7.012 7.012 7.801 -0.789 RESID 37 (R): N 120.804 120.804 120.165 0.639 RESID 37 (R): HA 3.632 3.632 4.068 -0.436 RESID 37 (R): CA 60.381 60.381 59.231 1.150 RESID 37 (R): CB 29.860 29.860 30.506 -0.646 RESID 37 (R): H 8.935 8.935 8.677 0.258 RESID 38 (A): N 118.869 118.869 123.019 -4.150 RESID 38 (A): HA 4.069 4.069 4.050 0.019 RESID 38 (A): CA 54.340 54.340 55.047 -0.707 RESID 38 (A): CB 18.235 18.235 18.197 0.038 RESID 38 (A): H 8.687 8.687 8.289 0.398 RESID 39 (L): N 120.488 120.488 118.178 2.310 RESID 39 (L): HA 3.744 3.744 3.969 -0.225 RESID 39 (L): CA 57.115 57.115 56.938 0.177 RESID 39 (L): CB 41.026 41.026 42.039 -1.013 RESID 39 (L): H 8.173 8.173 7.790 0.383 RESID 40 (S): N 118.952 118.952 114.510 4.442 RESID 40 (S): HA 4.444 4.444 3.809 0.635 RESID 40 (S): CA 62.334 62.334 61.507 0.827 RESID 40 (S): CB 62.884 62.884 62.826 0.058 RESID 40 (S): H 7.900 7.900 7.630 0.270 RESID 41 (T): N 108.208 108.208 110.562 -2.354 RESID 41 (T): HA 4.288 4.288 4.018 0.270 RESID 41 (T): CA 62.810 62.810 64.284 -1.474 RESID 41 (T): CB 69.221 69.221 69.201 0.020 RESID 41 (T): H 7.974 7.974 8.281 -0.307 RESID 42 (G): N 108.122 108.122 109.417 -1.295 RESID 42 (G): CA 45.757 45.757 45.757 0.000 RESID 42 (G): H 7.582 7.582 7.819 -0.237 RESID 43 (E): N 118.454 118.454 122.155 -3.701 RESID 43 (E): HA 4.120 4.120 3.950 0.170 RESID 43 (E): CA 58.357 58.357 58.528 -0.171 RESID 43 (E): CB 29.942 29.942 29.092 0.850 RESID 43 (E): H 8.009 8.009 7.808 0.201 RESID 44 (K): N 118.055 118.055 118.817 -0.762 RESID 44 (K): HA 4.281 4.281 4.041 0.240 RESID 44 (K): CA 54.120 54.120 57.036 -2.916 RESID 44 (K): CB 30.296 30.296 32.559 -2.263 RESID 44 (K): H 9.102 9.102 7.878 1.224 RESID 45 (G): N 105.305 105.305 105.295 0.010 RESID 45 (G): CA 44.531 44.531 45.133 -0.602 RESID 45 (G): H 7.939 7.939 8.247 -0.308 RESID 46 (F): N 113.461 113.461 116.377 -2.916 RESID 46 (F): HA 4.624 4.624 4.984 -0.360 RESID 46 (F): CA 53.881 53.881 55.659 -1.778 RESID 46 (F): CB 39.468 39.468 39.303 0.165 RESID 46 (F): H 6.413 6.413 7.626 -1.213 RESID 47 (G): N 104.416 104.416 106.234 -1.818 RESID 47 (G): CA 45.458 45.458 44.574 0.884 RESID 47 (G): H 7.686 7.686 8.345 -0.659 RESID 48 (Y): N 113.530 113.530 116.647 -3.117 RESID 48 (Y): HA 4.208 4.208 4.095 0.113 RESID 48 (Y): CA 57.039 57.039 56.187 0.852 RESID 48 (Y): CB 38.419 38.419 39.139 -0.720 RESID 48 (Y): H 6.887 6.887 7.892 -1.005 RESID 49 (K): N 124.631 124.631 121.072 3.559 RESID 49 (K): HA 3.595 3.595 3.629 -0.034 RESID 49 (K): CA 60.882 60.882 57.944 2.938 RESID 49 (K): CB 31.168 31.168 32.240 -1.072 RESID 49 (K): H 8.474 8.474 7.256 1.218 RESID 50 (G): N 117.591 117.591 112.609 4.982 RESID 50 (G): CA 45.041 45.041 45.497 -0.456 RESID 50 (G): H 9.482 9.482 8.743 0.739 RESID 51 (S): N 116.156 116.156 115.387 0.769 RESID 51 (S): HA 4.658 4.658 4.592 0.066 RESID 51 (S): CA 58.682 58.682 58.083 0.599 RESID 51 (S): CB 64.607 64.607 64.766 -0.159 RESID 51 (S): H 8.397 8.397 7.998 0.399 RESID 52 (C): N 114.800 114.800 116.118 -1.318 RESID 52 (C): HA 5.895 5.895 5.420 0.475 RESID 52 (C): CA 55.965 55.965 56.271 -0.306 RESID 52 (C): CB 31.719 31.719 30.659 1.060 RESID 52 (C): H 9.858 9.858 8.111 1.747 RESID 53 (F): N 122.839 122.839 124.783 -1.944 RESID 53 (F): HA 4.853 4.853 4.408 0.445 RESID 53 (F): CA 58.083 58.083 58.479 -0.396 RESID 53 (F): CB 38.728 38.728 39.651 -0.923 RESID 53 (F): H 8.702 8.702 9.018 -0.316 RESID 54 (H): N 119.944 119.944 121.838 -1.894 RESID 54 (H): HA 4.706 4.706 4.862 -0.156 RESID 54 (H): CA 56.985 56.985 55.536 1.449 RESID 54 (H): CB 31.344 31.344 30.247 1.097 RESID 54 (H): H 7.623 7.623 8.514 -0.891 RESID 55 (R): N 122.758 122.758 120.093 2.665 RESID 55 (R): HA 5.099 5.099 4.837 0.262 RESID 55 (R): CA 54.703 54.703 56.445 -1.742 RESID 55 (R): CB 33.771 33.771 31.020 2.751 RESID 55 (R): H 7.031 7.031 7.794 -0.763 RESID 56 (I): N 126.170 126.170 124.620 1.550 RESID 56 (I): HA 4.589 4.589 4.418 0.171 RESID 56 (I): CA 61.451 61.451 60.782 0.669 RESID 56 (I): CB 41.632 41.632 41.688 -0.056 RESID 56 (I): H 9.166 9.166 8.787 0.379 RESID 57 (I): N 127.731 127.731 126.318 1.413 RESID 57 (I): HA 5.197 5.197 4.944 0.253 RESID 57 (I): CA 57.614 57.614 57.476 0.138 RESID 57 (I): CB 40.015 40.015 39.912 0.103 RESID 57 (I): H 8.718 8.718 8.770 -0.052 RESID 58 (P): HA 4.324 4.324 4.536 -0.212 RESID 58 (P): CA 62.949 62.949 63.196 -0.247 RESID 58 (P): CB 31.911 31.911 30.124 1.787 RESID 59 (G): N 113.877 113.877 109.581 4.296 RESID 59 (G): CA 45.178 45.178 45.578 -0.400 RESID 59 (G): H 9.679 9.679 8.087 1.592 RESID 60 (F): N 118.955 118.955 120.625 -1.670 RESID 60 (F): HA 5.093 5.093 4.892 0.201 RESID 60 (F): CA 56.745 56.745 58.605 -1.860 RESID 60 (F): CB 39.693 39.693 42.424 -2.731 RESID 60 (F): H 8.095 8.095 7.863 0.232 RESID 61 (M): N 110.963 110.963 111.039 -0.076 RESID 61 (M): HA 5.311 5.311 4.978 0.333 RESID 61 (M): CA 54.802 54.802 55.488 -0.686 RESID 61 (M): CB 34.892 34.892 33.848 1.044 RESID 61 (M): H 8.088 8.088 7.995 0.093 RESID 62 (C): N 114.627 114.627 119.076 -4.449 RESID 62 (C): HA 4.873 4.873 5.029 -0.156 RESID 62 (C): CA 57.335 57.335 56.830 0.505 RESID 62 (C): CB 60.060 60.060 30.523 29.537 RESID 62 (C): H 8.474 8.474 8.293 0.181 RESID 63 (Q): N 126.463 126.463 119.711 6.752 RESID 63 (Q): HA 5.376 5.376 4.495 0.881 RESID 63 (Q): CA 54.524 54.524 55.840 -1.316 RESID 63 (Q): CB 30.400 30.400 31.793 -1.393 RESID 63 (Q): H 9.651 9.651 8.380 1.272 RESID 64 (G): N 110.531 110.531 108.023 2.508 RESID 64 (G): CA 44.400 44.400 45.130 -0.730 RESID 64 (G): H 7.352 7.352 7.643 -0.291 RESID 65 (G): N 105.572 105.572 108.114 -2.542 RESID 65 (G): CA 46.425 46.425 44.776 1.649 RESID 65 (G): H 9.292 9.292 7.676 1.616 RESID 66 (D): N 123.656 123.656 121.355 2.301 RESID 66 (D): HA 4.290 4.290 4.755 -0.465 RESID 66 (D): CA 51.505 51.505 53.421 -1.916 RESID 66 (D): CB 38.702 38.702 42.117 -3.415 RESID 66 (D): H 9.910 9.910 8.177 1.733 RESID 67 (F): N 115.914 115.914 120.208 -4.294 RESID 67 (F): HA 4.597 4.597 4.833 -0.236 RESID 67 (F): CA 55.784 55.784 56.213 -0.429 RESID 67 (F): CB 39.357 39.357 39.388 -0.031 RESID 67 (F): H 6.624 6.624 7.910 -1.286 RESID 68 (T): N 108.853 108.853 118.102 -9.249 RESID 68 (T): HA 4.638 4.638 4.369 0.269 RESID 68 (T): CA 61.621 61.621 62.304 -0.683 RESID 68 (T): CB 68.789 68.789 67.108 1.681 RESID 68 (T): H 7.320 7.320 8.013 -0.693 RESID 69 (R): N 121.780 121.780 121.893 -0.113 RESID 69 (R): HA 4.362 4.362 4.370 -0.008 RESID 69 (R): CA 55.028 55.028 57.549 -2.521 RESID 69 (R): CB 61.533 61.533 30.604 30.929 RESID 69 (R): H 8.655 8.655 7.755 0.900 RESID 70 (H): N 112.009 112.009 120.603 -8.594 RESID 70 (H): HA 4.398 4.398 4.376 0.022 RESID 70 (H): CA 57.135 57.135 58.410 -1.275 RESID 70 (H): CB 58.434 58.434 29.900 28.534 RESID 70 (H): H 6.838 6.838 8.815 -1.977 RESID 71 (N): N 112.340 112.340 115.210 -2.870 RESID 71 (N): HA 4.595 4.595 4.791 -0.196 RESID 71 (N): CA 52.160 52.160 52.877 -0.717 RESID 71 (N): CB 38.707 38.707 39.992 -1.286 RESID 71 (N): H 7.519 7.519 8.308 -0.789 RESID 72 (G): N 110.239 110.239 110.531 -0.292 RESID 72 (G): CA 44.573 44.573 45.890 -1.317 RESID 72 (G): H 9.619 9.619 7.780 1.839 RESID 73 (T): N 111.802 111.802 112.302 -0.500 RESID 73 (T): HA 4.487 4.487 3.916 0.571 RESID 73 (T): CA 62.070 62.070 62.340 -0.270 RESID 73 (T): CB 40.762 40.762 68.017 -27.255 RESID 73 (T): H 7.930 7.930 8.306 -0.376 RESID 74 (G): N 113.668 113.668 108.334 5.334 RESID 74 (G): CA 44.908 44.908 44.699 0.209 RESID 74 (G): H 8.669 8.669 7.985 0.684 RESID 75 (G): N 108.813 108.813 108.179 0.634 RESID 75 (G): CA 43.037 43.037 44.621 -1.584 RESID 75 (G): H 8.066 8.066 7.410 0.656 RESID 76 (K): N 115.526 115.526 120.005 -4.479 RESID 76 (K): HA 4.585 4.585 4.360 0.225 RESID 76 (K): CA 55.707 55.707 54.721 0.987 RESID 76 (K): CB 34.515 34.515 34.717 -0.202 RESID 76 (K): H 6.981 6.981 7.684 -0.703 RESID 77 (S): N 114.105 114.105 115.525 -1.420 RESID 77 (S): HA 5.185 5.185 4.284 0.901 RESID 77 (S): CA 56.816 56.816 58.816 -2.000 RESID 77 (S): CB 38.963 38.963 63.713 -24.750 RESID 78 (I): N 110.963 110.963 117.914 -6.951 RESID 78 (I): HA 4.170 4.170 4.011 0.159 RESID 78 (I): CA 63.517 63.517 63.409 0.108 RESID 78 (I): CB 37.308 37.308 37.906 -0.598 RESID 78 (I): H 8.557 8.557 8.574 -0.017 RESID 79 (Y): N 120.472 120.472 119.117 1.355 RESID 79 (Y): HA 4.667 4.667 4.456 0.211 RESID 79 (Y): CA 56.147 56.147 59.733 -3.586 RESID 79 (Y): CB 38.725 38.725 39.262 -0.537 RESID 79 (Y): H 8.007 8.007 8.375 -0.368 RESID 80 (G): N 106.402 106.402 106.419 -0.017 RESID 80 (G): CA 43.748 43.748 45.484 -1.736 RESID 80 (G): H 7.115 7.115 7.429 -0.314 RESID 81 (E): N 122.838 122.838 120.486 2.352 RESID 81 (E): HA 3.946 3.946 4.215 -0.269 RESID 81 (E): CA 60.138 60.138 57.948 2.190 RESID 81 (E): CB 30.108 30.108 30.045 0.063 RESID 81 (E): H 8.878 8.878 8.549 0.329 RESID 82 (K): HA 5.525 5.525 3.850 1.675 RESID 82 (K): CA 53.775 53.775 55.437 -1.662 RESID 82 (K): CB 36.311 36.311 33.518 2.793 RESID 82 (K): H 7.799 7.799 7.475 0.324 RESID 83 (F): N 116.432 116.432 117.082 -0.650 RESID 83 (F): HA 4.945 4.945 4.908 0.037 RESID 83 (F): CA 55.737 55.737 55.328 0.409 RESID 83 (F): CB 41.294 41.294 40.798 0.495 RESID 83 (F): H 9.147 9.147 7.536 1.611 RESID 84 (E): N 119.352 119.352 118.332 1.020 RESID 84 (E): HA 3.802 3.802 4.325 -0.523 RESID 84 (E): CA 56.197 56.197 55.513 0.684 RESID 84 (E): CB 29.105 29.105 30.391 -1.286 RESID 84 (E): H 9.252 9.252 8.380 0.872 RESID 85 (D): N 118.583 118.583 120.627 -2.044 RESID 85 (D): HA 4.226 4.226 4.465 -0.239 RESID 85 (D): CA 53.974 53.974 55.199 -1.225 RESID 85 (D): CB 40.785 40.785 41.909 -1.124 RESID 85 (D): H 8.593 8.593 8.690 -0.097 RESID 86 (E): N 131.488 131.488 124.103 7.385 RESID 86 (E): HA 3.795 3.795 4.270 -0.475 RESID 86 (E): CA 60.273 60.273 57.372 2.901 RESID 86 (E): CB 31.639 31.639 31.279 0.360 RESID 86 (E): H 9.461 9.461 8.899 0.562 RESID 87 (N): N 106.549 106.549 113.261 -6.712 RESID 87 (N): HA 4.130 4.130 3.936 0.194 RESID 87 (N): CA 52.589 52.589 52.220 0.369 RESID 87 (N): CB 39.349 39.349 39.430 -0.081 RESID 87 (N): H 7.044 7.044 7.738 -0.694 RESID 88 (F): N 112.731 112.731 116.868 -4.137 RESID 88 (F): HA 5.927 5.927 4.907 1.020 RESID 88 (F): CA 55.688 55.688 56.412 -0.724 RESID 88 (F): CB 38.820 38.820 38.678 0.142 RESID 88 (F): H 8.319 8.319 7.947 0.372 RESID 89 (I): N 119.556 119.556 121.316 -1.760 RESID 89 (I): HA 3.652 3.652 3.826 -0.174 RESID 89 (I): CA 64.887 64.887 63.912 0.975 RESID 89 (I): CB 38.939 38.939 37.728 1.210 RESID 89 (I): H 8.302 8.302 7.903 0.399 RESID 90 (L): N 116.951 116.951 119.799 -2.848 RESID 90 (L): HA 4.456 4.456 4.362 0.094 RESID 90 (L): CA 54.185 54.185 53.215 0.970 RESID 90 (L): CB 41.910 41.910 40.715 1.195 RESID 90 (L): H 7.746 7.746 7.849 -0.103 RESID 91 (K): N 118.722 118.722 121.491 -2.769 RESID 91 (K): HA 4.628 4.628 4.019 0.609 RESID 91 (K): CA 54.315 54.315 55.716 -1.401 RESID 91 (K): CB 34.550 34.550 33.582 0.968 RESID 91 (K): H 8.057 8.057 7.925 0.132 RESID 92 (H): N 122.221 122.221 119.695 2.526 RESID 92 (H): HA 4.342 4.342 4.334 0.008 RESID 92 (H): CA 56.756 56.756 56.033 0.723 RESID 92 (H): CB 25.895 25.895 27.488 -1.593 RESID 92 (H): H 10.706 10.706 7.673 3.033 RESID 93 (T): N 110.178 110.178 112.986 -2.808 RESID 93 (T): HA 4.004 4.004 4.433 -0.429 RESID 93 (T): CA 63.018 63.018 60.949 2.069 RESID 93 (T): CB 69.341 69.341 69.462 -0.121 RESID 93 (T): H 7.261 7.261 7.742 -0.481 RESID 94 (G): N 106.990 106.990 110.001 -3.011 RESID 94 (G): CA 45.454 45.454 44.505 0.949 RESID 94 (G): H 7.489 7.489 7.638 -0.149 RESID 95 (P): HA 3.804 3.804 4.498 -0.694 RESID 95 (P): CA 62.539 62.539 62.707 -0.168 RESID 95 (P): CB 61.952 61.952 32.114 29.838 RESID 96 (G): N 109.908 109.908 108.056 1.852 RESID 96 (G): CA 44.829 44.829 45.420 -0.591 RESID 96 (G): H 9.271 9.271 8.826 0.445 RESID 97 (I): N 121.176 121.176 120.605 0.571 RESID 97 (I): HA 4.115 4.115 4.502 -0.387 RESID 97 (I): CA 59.311 59.311 58.908 0.403 RESID 97 (I): CB 37.758 37.758 39.426 -1.668 RESID 97 (I): H 6.765 6.765 7.420 -0.655 RESID 98 (L): N 128.477 128.477 127.025 1.452 RESID 98 (L): HA 4.998 4.998 4.715 0.283 RESID 98 (L): CA 53.233 53.233 53.491 -0.258 RESID 98 (L): CB 43.625 43.625 44.026 -0.401 RESID 98 (L): H 7.872 7.872 8.123 -0.251 RESID 99 (S): N 118.325 118.325 115.469 2.856 RESID 99 (S): HA 5.316 5.316 4.992 0.324 RESID 99 (S): CA 54.909 54.909 56.820 -1.911 RESID 99 (S): CB 65.380 65.380 65.367 0.013 RESID 99 (S): H 8.285 8.285 8.367 -0.082 RESID 100 (M): N 122.826 122.826 119.501 3.325 RESID 100 (M): HA 5.259 5.259 4.521 0.738 RESID 100 (M): CA 53.800 53.800 54.136 -0.336 RESID 100 (M): CB 30.960 30.960 35.970 -5.010 RESID 100 (M): H 8.544 8.544 8.203 0.341 RESID 101 (A): N 125.971 125.971 124.565 1.406 RESID 101 (A): HA 4.276 4.276 4.384 -0.108 RESID 101 (A): CA 51.498 51.498 51.194 0.304 RESID 101 (A): CB 19.403 19.403 19.374 0.029 RESID 101 (A): H 7.999 7.999 7.501 0.498 RESID 102 (N): N 113.207 113.207 119.812 -6.605 RESID 102 (N): HA 4.576 4.576 4.713 -0.137 RESID 102 (N): CA 53.841 53.841 53.946 -0.105 RESID 102 (N): CB 40.379 40.379 40.605 -0.226 RESID 102 (N): H 8.097 8.097 8.844 -0.747 RESID 103 (A): N 123.056 123.056 121.606 1.450 RESID 103 (A): HA 4.785 4.785 4.562 0.223 RESID 103 (A): CA 50.154 50.154 52.527 -2.373 RESID 103 (A): CB 19.029 19.029 18.582 0.447 RESID 103 (A): H 8.787 8.787 7.796 0.991 RESID 104 (G): N 108.942 108.942 109.223 -0.281 RESID 104 (G): CA 43.409 43.409 45.541 -2.132 RESID 104 (G): H 8.111 8.111 8.607 -0.496 RESID 105 (P): HA 4.327 4.327 4.476 -0.149 RESID 105 (P): CA 63.883 63.883 63.441 0.443 RESID 105 (P): CB 31.902 31.902 31.214 0.688 RESID 106 (N): N 118.866 118.866 120.550 -1.684 RESID 106 (N): HA 3.997 3.997 4.563 -0.566 RESID 106 (N): CA 54.103 54.103 54.509 -0.406 RESID 106 (N): CB 36.992 36.992 37.340 -0.348 RESID 106 (N): H 8.866 8.866 8.489 0.377 RESID 107 (T): N 109.971 109.971 107.636 2.335 RESID 107 (T): HA 4.434 4.434 3.784 0.650 RESID 107 (T): CA 60.040 60.040 63.656 -3.616 RESID 107 (T): CB 39.196 39.196 67.642 -28.446 RESID 107 (T): H 10.165 10.165 8.452 1.713 RESID 108 (N): N 120.251 120.251 118.928 1.323 RESID 108 (N): HA 4.215 4.215 4.770 -0.555 RESID 108 (N): CA 55.448 55.448 54.140 1.308 RESID 108 (N): CB 39.600 39.600 39.696 -0.096 RESID 108 (N): H 7.349 7.349 7.491 -0.142 RESID 109 (G): N 110.632 110.632 109.374 1.258 RESID 109 (G): CA 46.039 46.039 45.521 0.518 RESID 109 (G): H 9.188 9.188 8.655 0.533 RESID 110 (S): N 116.806 116.806 114.052 2.754 RESID 110 (S): HA 4.698 4.698 4.601 0.097 RESID 110 (S): CA 57.454 57.454 58.728 -1.274 RESID 110 (S): CB 65.964 65.964 64.826 1.138 RESID 110 (S): H 8.738 8.738 8.230 0.508 RESID 111 (Q): N 124.263 124.263 121.461 2.802 RESID 111 (Q): HA 5.168 5.168 4.340 0.828 RESID 111 (Q): CA 57.494 57.494 54.302 3.192 RESID 111 (Q): CB 31.632 31.632 27.854 3.778 RESID 111 (Q): H 8.388 8.388 8.139 0.249 RESID 112 (F): N 117.560 117.560 118.284 -0.724 RESID 112 (F): HA 5.714 5.714 3.860 1.854 RESID 112 (F): CA 55.447 55.447 57.826 -2.379 RESID 112 (F): CB 43.000 43.000 39.405 3.595 RESID 112 (F): H 8.058 8.058 7.269 0.789 RESID 113 (F): N 116.199 116.199 112.970 3.229 RESID 113 (F): HA 5.670 5.670 4.662 1.008 RESID 113 (F): CA 54.437 54.437 54.916 -0.478 RESID 113 (F): CB 42.617 42.617 38.420 4.197 RESID 113 (F): H 9.795 9.795 8.558 1.237 RESID 114 (I): N 118.391 118.391 121.712 -3.321 RESID 114 (I): HA 4.794 4.794 3.966 0.828 RESID 114 (I): CA 60.060 60.060 62.893 -2.833 RESID 114 (I): CB 40.162 40.162 37.727 2.435 RESID 114 (I): H 9.098 9.098 8.923 0.175 RESID 115 (C): N 125.271 125.271 129.900 -4.629 RESID 115 (C): HA 4.752 4.752 4.343 0.409 RESID 115 (C): CA 60.672 60.672 58.213 2.459 RESID 115 (C): CB 58.569 58.569 27.285 31.284 RESID 115 (C): H 9.597 9.597 8.394 1.203 RESID 116 (T): N 115.478 115.478 120.456 -4.978 RESID 116 (T): HA 4.324 4.324 4.334 -0.010 RESID 116 (T): CA 60.720 60.720 60.720 -0.000 RESID 116 (T): CB 66.502 66.502 67.801 -1.299 RESID 116 (T): H 8.947 8.947 8.151 0.796 RESID 117 (A): N 121.996 121.996 122.018 -0.022 RESID 117 (A): HA 4.358 4.358 4.330 0.028 RESID 117 (A): CA 50.511 50.511 52.044 -1.533 RESID 117 (A): CB 22.608 22.608 20.812 1.796 RESID 117 (A): H 7.602 7.602 7.083 0.519 RESID 118 (K): N 119.550 119.550 125.222 -5.672 RESID 118 (K): HA 3.779 3.779 3.890 -0.111 RESID 118 (K): CA 57.664 57.664 57.344 0.320 RESID 118 (K): CB 32.499 32.499 31.821 0.678 RESID 118 (K): H 8.690 8.690 8.545 0.145 RESID 119 (T): N 118.759 118.759 119.140 -0.381 RESID 119 (T): HA 3.623 3.623 2.069 1.554 RESID 119 (T): CA 57.088 57.088 58.698 -1.610 RESID 119 (T): H 7.328 7.328 8.268 -0.940 RESID 120 (E): N 124.407 124.407 123.335 1.072 RESID 120 (E): HA 4.120 4.120 3.888 0.233 RESID 120 (E): CA 59.072 59.072 58.188 0.884 RESID 120 (E): H 9.092 9.092 7.248 1.844 RESID 121 (W): N 117.495 117.495 115.870 1.625 RESID 121 (W): HA 4.653 4.653 4.430 0.223 RESID 121 (W): CA 59.461 59.461 57.988 1.473 RESID 121 (W): CB 26.750 26.750 28.244 -1.494 RESID 121 (W): H 7.251 7.251 7.255 -0.004 RESID 122 (L): N 119.528 119.528 118.255 1.273 RESID 122 (L): HA 4.251 4.251 4.190 0.061 RESID 122 (L): CA 54.500 54.500 55.347 -0.847 RESID 122 (L): CB 38.899 38.899 42.165 -3.266 RESID 122 (L): H 7.019 7.019 6.650 0.369 RESID 123 (D): N 121.832 121.832 116.516 5.316 RESID 123 (D): HA 5.165 5.165 4.461 0.704 RESID 123 (D): CA 55.856 55.856 55.444 0.412 RESID 123 (D): CB 39.372 39.372 41.193 -1.821 RESID 123 (D): H 7.607 7.607 7.763 -0.156 RESID 124 (G): N 110.836 110.836 107.469 3.367 RESID 124 (G): CA 45.023 45.023 45.659 -0.636 RESID 124 (G): H 9.522 9.522 8.565 0.957 RESID 125 (K): N 115.016 115.016 117.210 -2.194 RESID 125 (K): HA 4.109 4.109 4.144 -0.035 RESID 125 (K): CA 56.248 56.248 56.308 -0.060 RESID 125 (K): CB 35.389 35.389 32.889 2.500 RESID 125 (K): H 7.727 7.727 8.102 -0.375 RESID 126 (H): N 119.223 119.223 115.009 4.214 RESID 126 (H): HA 4.799 4.799 4.957 -0.158 RESID 126 (H): CA 54.559 54.559 55.092 -0.533 RESID 126 (H): H 7.571 7.571 7.810 -0.239 RESID 127 (V): N 124.730 124.730 121.842 2.888 RESID 127 (V): HA 4.258 4.258 4.424 -0.166 RESID 127 (V): CA 63.647 63.647 61.452 2.195 RESID 127 (V): CB 33.416 33.416 32.154 1.262 RESID 127 (V): H 8.474 8.474 8.817 -0.343 RESID 128 (V): N 132.814 132.814 127.707 5.107 RESID 128 (V): HA 4.150 4.150 4.564 -0.414 RESID 128 (V): CB 31.369 31.369 32.944 -1.575 RESID 128 (V): H 9.470 9.470 8.700 0.770 RESID 129 (F): N 117.478 117.478 121.655 -4.177 RESID 129 (F): HA 5.253 5.253 5.012 0.241 RESID 129 (F): CA 55.907 55.907 56.173 -0.266 RESID 129 (F): CB 42.456 42.456 39.713 2.743 RESID 129 (F): H 8.086 8.086 8.076 0.010 RESID 130 (G): N 110.497 110.497 107.999 2.498 RESID 130 (G): CA 46.394 46.394 45.267 1.127 RESID 130 (G): H 7.297 7.297 7.497 -0.200 RESID 131 (K): N 115.059 115.059 117.916 -2.857 RESID 131 (K): HA 5.207 5.207 4.674 0.533 RESID 131 (K): CA 54.795 54.795 55.349 -0.554 RESID 131 (K): CB 35.852 35.852 35.760 0.092 RESID 131 (K): H 8.353 8.353 8.155 0.198 RESID 132 (V): N 123.802 123.802 125.383 -1.581 RESID 132 (V): HA 3.888 3.888 3.863 0.025 RESID 132 (V): CA 63.947 63.947 63.858 0.088 RESID 132 (V): CB 32.547 32.547 30.459 2.087 RESID 132 (V): H 9.015 9.015 8.503 0.512 RESID 133 (K): N 131.324 131.324 128.103 3.221 RESID 133 (K): HA 4.424 4.424 4.133 0.291 RESID 133 (K): CA 56.659 56.659 57.125 -0.466 RESID 133 (K): CB 33.867 33.867 33.547 0.320 RESID 133 (K): H 9.469 9.469 8.779 0.690 RESID 134 (E): N 118.178 118.178 114.891 3.287 RESID 134 (E): HA 4.559 4.559 4.402 0.157 RESID 134 (E): CA 55.148 55.148 55.661 -0.513 RESID 134 (E): CB 32.736 32.736 32.849 -0.113 RESID 134 (E): H 7.543 7.543 7.644 -0.101 RESID 135 (G): N 107.767 107.767 109.572 -1.805 RESID 135 (G): CA 45.867 45.867 45.696 0.171 RESID 135 (G): H 8.693 8.693 8.769 -0.076 RESID 136 (M): N 122.307 122.307 119.819 2.488 RESID 136 (M): HA 4.437 4.437 4.021 0.416 RESID 136 (M): CA 56.659 56.659 56.770 -0.111 RESID 136 (M): CB 30.025 30.025 31.883 -1.858 RESID 136 (M): H 8.790 8.790 8.361 0.429 RESID 137 (N): N 114.221 114.221 117.246 -3.025 RESID 137 (N): HA 4.450 4.450 4.419 0.031 RESID 137 (N): CA 55.926 55.926 56.208 -0.282 RESID 137 (N): CB 35.817 35.817 38.222 -2.405 RESID 137 (N): H 8.849 8.849 8.405 0.444 RESID 138 (I): N 123.949 123.949 118.519 5.430 RESID 138 (I): HA 3.750 3.750 3.887 -0.137 RESID 138 (I): CA 61.331 61.331 63.579 -2.248 RESID 138 (I): CB 34.340 34.340 36.897 -2.557 RESID 138 (I): H 7.642 7.642 8.164 -0.522 RESID 139 (V): N 121.654 121.654 118.299 3.355 RESID 139 (V): HA 3.844 3.844 3.721 0.123 RESID 139 (V): CA 66.031 66.031 66.756 -0.725 RESID 139 (V): CB 30.976 30.976 31.180 -0.204 RESID 139 (V): H 7.244 7.244 7.775 -0.531 RESID 140 (E): N 117.078 117.078 118.543 -1.465 RESID 140 (E): HA 4.043 4.043 4.050 -0.007 RESID 140 (E): CA 59.162 59.162 58.868 0.294 RESID 140 (E): CB 29.419 29.419 29.292 0.127 RESID 140 (E): H 8.291 8.291 7.479 0.812 RESID 141 (A): N 120.813 120.813 122.606 -1.793 RESID 141 (A): HA 4.061 4.061 4.108 -0.047 RESID 141 (A): CA 54.729 54.729 54.783 -0.054 RESID 141 (A): CB 18.016 18.016 18.401 -0.385 RESID 141 (A): H 7.495 7.495 7.607 -0.112 RESID 142 (M): N 117.301 117.301 117.267 0.034 RESID 142 (M): HA 3.938 3.938 4.186 -0.248 RESID 142 (M): CA 59.610 59.610 59.651 -0.041 RESID 142 (M): CB 33.678 33.678 32.434 1.244 RESID 142 (M): H 8.259 8.259 7.908 0.351 RESID 143 (E): N 116.052 116.052 117.077 -1.025 RESID 143 (E): HA 3.716 3.716 4.058 -0.342 RESID 143 (E): CA 59.182 59.182 58.883 0.299 RESID 143 (E): CB 30.271 30.271 28.747 1.524 RESID 143 (E): H 7.832 7.832 8.024 -0.192 RESID 144 (R): N 114.357 114.357 119.210 -4.853 RESID 144 (R): HA 3.922 3.922 4.039 -0.117 RESID 144 (R): CA 57.542 57.542 57.883 -0.341 RESID 144 (R): CB 29.303 29.303 29.184 0.119 RESID 144 (R): H 7.034 7.034 7.278 -0.244 RESID 145 (F): N 115.146 115.146 116.978 -1.832 RESID 145 (F): HA 4.793 4.793 4.777 0.016 RESID 145 (F): CA 57.614 57.614 57.138 0.476 RESID 145 (F): CB 38.913 38.913 39.145 -0.232 RESID 145 (F): H 7.624 7.624 8.039 -0.415 RESID 146 (G): N 104.498 104.498 107.379 -2.881 RESID 146 (G): CA 44.149 44.149 43.696 0.453 RESID 146 (G): H 7.514 7.514 7.382 0.132 RESID 147 (S): N 109.815 109.815 115.826 -6.011 RESID 147 (S): HA 4.755 4.755 4.713 0.042 RESID 147 (S): CA 58.033 58.033 57.086 0.947 RESID 147 (S): H 8.190 8.190 8.113 0.077 RESID 148 (R): N 119.789 119.789 125.651 -5.862 RESID 148 (R): HA 4.167 4.167 4.189 -0.022 RESID 148 (R): CA 59.491 59.491 56.819 2.672 RESID 148 (R): CB 29.662 29.662 27.465 2.197 RESID 148 (R): H 8.795 8.795 8.873 -0.078 RESID 149 (N): N 111.378 111.378 118.169 -6.791 RESID 149 (N): HA 4.834 4.834 4.679 0.155 RESID 149 (N): CA 52.120 52.120 53.566 -1.446 RESID 149 (N): CB 38.241 38.241 39.863 -1.622 RESID 149 (N): H 7.841 7.841 8.573 -0.732 RESID 150 (G): N 109.893 109.893 109.876 0.017 RESID 150 (G): CA 44.897 44.897 45.277 -0.380 RESID 150 (G): H 8.040 8.040 7.777 0.263 RESID 151 (K): N 119.608 119.608 121.021 -1.413 RESID 151 (K): HA 4.405 4.405 4.280 0.125 RESID 151 (K): CA 57.045 57.045 58.053 -1.008 RESID 151 (K): CB 32.269 32.269 32.884 -0.615 RESID 151 (K): H 7.525 7.525 8.103 -0.578 RESID 152 (T): N 116.317 116.317 109.552 6.765 RESID 152 (T): HA 5.532 5.532 4.618 0.914 RESID 152 (T): CA 59.953 59.953 60.614 -0.661 RESID 152 (T): CB 71.108 71.108 69.932 1.176 RESID 152 (T): H 8.823 8.823 7.988 0.835 RESID 153 (S): N 116.804 116.804 119.117 -2.313 RESID 153 (S): HA 4.456 4.456 4.586 -0.130 RESID 153 (S): CA 58.712 58.712 60.144 -1.432 RESID 153 (S): CB 63.477 63.477 63.906 -0.429 RESID 153 (S): H 9.412 9.412 8.618 0.794 RESID 154 (K): N 119.068 119.068 122.363 -3.295 RESID 154 (K): HA 4.532 4.532 4.232 0.300 RESID 154 (K): CA 54.400 54.400 56.057 -1.657 RESID 154 (K): CB 38.406 38.406 33.324 5.082 RESID 154 (K): H 7.527 7.527 8.166 -0.639 RESID 155 (K): N 121.541 121.541 121.290 0.251 RESID 155 (K): HA 4.313 4.313 4.546 -0.233 RESID 155 (K): CA 56.147 56.147 55.015 1.132 RESID 155 (K): CB 31.988 31.988 32.664 -0.676 RESID 155 (K): H 8.791 8.791 8.351 0.440 RESID 156 (I): N 133.980 133.980 129.855 4.125 RESID 156 (I): HA 5.093 5.093 5.108 -0.015 RESID 156 (I): CA 59.264 59.264 60.717 -1.453 RESID 156 (I): CB 36.840 36.840 38.181 -1.341 RESID 156 (I): H 9.606 9.606 8.874 0.732 RESID 157 (T): N 116.977 116.977 121.424 -4.447 RESID 157 (T): HA 5.274 5.274 5.378 -0.104 RESID 157 (T): CA 59.475 59.475 59.628 -0.153 RESID 157 (T): CB 72.475 72.475 71.965 0.510 RESID 157 (T): H 9.233 9.233 8.629 0.604 RESID 158 (I): N 121.529 121.529 121.705 -0.176 RESID 158 (I): HA 4.242 4.242 5.011 -0.769 RESID 158 (I): CA 60.868 60.868 60.349 0.519 RESID 158 (I): CB 36.790 36.790 38.236 -1.446 RESID 158 (I): H 8.580 8.580 8.065 0.515 RESID 159 (A): N 132.313 132.313 131.929 0.384 RESID 159 (A): HA 4.124 4.124 4.206 -0.082 RESID 159 (A): CA 54.073 54.073 54.025 0.048 RESID 159 (A): CB 19.013 19.013 19.478 -0.465 RESID 159 (A): H 8.873 8.873 8.958 -0.085 RESID 160 (D): N 111.257 111.257 116.173 -4.916 RESID 160 (D): HA 4.890 4.890 4.660 0.230 RESID 160 (D): CA 52.639 52.639 53.880 -1.242 RESID 160 (D): CB 43.587 43.587 43.288 0.299 RESID 160 (D): H 8.066 8.066 7.841 0.225 RESID 161 (C): N 115.837 115.837 117.475 -1.638 RESID 161 (C): HA 4.544 4.544 3.189 1.355 RESID 161 (C): CA 55.148 55.148 54.727 0.421 RESID 161 (C): CB 31.137 31.137 30.481 0.656 RESID 161 (C): H 8.591 8.591 8.221 0.370 RESID 162 (G): N 103.888 103.888 107.253 -3.365 RESID 162 (G): CA 45.349 45.349 44.797 0.552 RESID 162 (G): H 6.844 6.844 6.451 0.393 RESID 163 (Q): N 120.718 120.718 120.548 0.170 RESID 163 (Q): HA 5.069 5.069 4.596 0.473 RESID 163 (Q): CA 54.809 54.809 56.829 -2.020 RESID 163 (Q): CB 30.590 30.590 29.411 1.179 RESID 163 (Q): H 9.066 9.066 8.459 0.607 RESID 164 (L): N 125.816 125.816 126.379 -0.563 RESID 164 (L): HA 4.607 4.607 4.422 0.185 RESID 164 (L): CA 54.739 54.739 56.049 -1.310 RESID 164 (L): CB 43.362 43.362 42.019 1.343 RESID 164 (L): H 8.593 8.593 9.086 -0.493 N HA C CA CB H RESID 3 (N): 0.975 0.011 ----- -0.288 -1.774 0.225 RESID 4 (P): ----- 0.341 ----- -0.146 0.581 ----- RESID 5 (T): -1.397 0.818 ----- -0.873 -30.963 0.673 RESID 6 (V): -1.262 -0.081 ----- -0.281 0.846 0.556 RESID 7 (F): -2.134 0.775 ----- 0.573 1.153 0.589 RESID 8 (F): -3.145 0.560 ----- -4.030 1.137 1.079 RESID 9 (D): -1.040 0.866 ----- -0.634 0.075 0.044 RESID 10 (I): -0.879 0.557 ----- -1.898 -0.171 1.188 RESID 11 (A): 2.292 0.082 ----- 0.512 29.352 0.462 RESID 12 (V): -2.347 -0.174 ----- -0.972 -0.162 0.078 RESID 13 (D): 1.556 0.042 ----- 0.472 -0.050 0.871 RESID 14 (G): -2.639 ----- ----- 0.097 ----- -0.037 RESID 15 (E): -0.911 0.151 ----- -0.160 0.062 0.397 RESID 16 (P): ----- -0.421 ----- 1.538 29.701 ----- RESID 17 (L): 1.990 0.556 ----- -1.246 1.573 0.468 RESID 18 (G): -1.625 ----- ----- 0.397 ----- -0.186 RESID 19 (R): -1.891 0.858 ----- -0.069 0.508 -0.035 RESID 20 (V): 2.828 -0.205 ----- -1.501 1.595 0.775 RESID 21 (S): -0.135 0.422 ----- -0.316 -29.388 0.867 RESID 22 (F): 1.048 0.080 ----- -1.158 -0.323 0.465 RESID 23 (E): -0.962 0.241 ----- -0.272 1.356 -0.297 RESID 24 (L): -6.064 0.052 ----- -2.839 0.472 0.250 RESID 25 (F): -0.259 0.545 ----- -2.861 -0.526 -0.524 RESID 26 (A): 4.255 -0.483 ----- -0.341 0.114 0.636 RESID 27 (D): -3.163 -0.274 ----- -1.192 -2.030 0.537 RESID 28 (K): 0.796 0.075 ----- -0.605 1.206 -0.423 RESID 29 (V): -1.611 -0.505 ----- -0.293 1.084 0.086 RESID 30 (P): ----- -0.029 ----- 0.444 -0.533 ----- RESID 31 (K): 5.685 -0.068 ----- 1.753 0.685 2.874 RESID 32 (T): 9.759 0.300 ----- -27.724 -29.553 3.022 RESID 33 (A): 0.585 -0.324 ----- 0.415 -0.103 0.874 RESID 34 (E): -1.007 0.579 ----- -1.760 28.448 -0.440 RESID 35 (N): -2.946 -0.396 ----- 0.353 0.956 -0.351 RESID 36 (F): -2.751 -0.268 ----- 0.735 0.790 -0.789 RESID 37 (R): 0.639 -0.436 ----- 1.150 -0.646 0.258 RESID 38 (A): -4.150 0.019 ----- -0.707 0.038 0.398 RESID 39 (L): 2.310 -0.225 ----- 0.177 -1.013 0.383 RESID 40 (S): 4.442 0.635 ----- 0.827 0.058 0.270 RESID 41 (T): -2.354 0.270 ----- -1.474 0.020 -0.307 RESID 42 (G): -1.295 ----- ----- 0.000 ----- -0.237 RESID 43 (E): -3.701 0.170 ----- -0.171 0.850 0.201 RESID 44 (K): -0.762 0.240 ----- -2.916 -2.263 1.224 RESID 45 (G): 0.010 ----- ----- -0.602 ----- -0.308 RESID 46 (F): -2.916 -0.360 ----- -1.778 0.165 -1.213 RESID 47 (G): -1.818 ----- ----- 0.884 ----- -0.659 RESID 48 (Y): -3.117 0.113 ----- 0.852 -0.720 -1.005 RESID 49 (K): 3.559 -0.034 ----- 2.938 -1.072 1.218 RESID 50 (G): 4.982 ----- ----- -0.456 ----- 0.739 RESID 51 (S): 0.769 0.066 ----- 0.599 -0.159 0.399 RESID 52 (C): -1.318 0.475 ----- -0.306 1.060 1.747 RESID 53 (F): -1.944 0.445 ----- -0.396 -0.923 -0.316 RESID 54 (H): -1.894 -0.156 ----- 1.449 1.097 -0.891 RESID 55 (R): 2.665 0.262 ----- -1.742 2.751 -0.763 RESID 56 (I): 1.550 0.171 ----- 0.669 -0.056 0.379 RESID 57 (I): 1.413 0.253 ----- 0.138 0.103 -0.052 RESID 58 (P): ----- -0.212 ----- -0.247 1.787 ----- RESID 59 (G): 4.296 ----- ----- -0.400 ----- 1.592 RESID 60 (F): -1.670 0.201 ----- -1.860 -2.731 0.232 RESID 61 (M): -0.076 0.333 ----- -0.686 1.044 0.093 RESID 62 (C): -4.449 -0.156 ----- 0.505 29.537 0.181 RESID 63 (Q): 6.752 0.881 ----- -1.316 -1.393 1.272 RESID 64 (G): 2.508 ----- ----- -0.730 ----- -0.291 RESID 65 (G): -2.542 ----- ----- 1.649 ----- 1.616 RESID 66 (D): 2.301 -0.465 ----- -1.916 -3.415 1.733 RESID 67 (F): -4.294 -0.236 ----- -0.429 -0.031 -1.286 RESID 68 (T): -9.249 0.269 ----- -0.683 1.681 -0.693 RESID 69 (R): -0.113 -0.008 ----- -2.521 30.929 0.900 RESID 70 (H): -8.594 0.022 ----- -1.275 28.534 -1.977 RESID 71 (N): -2.870 -0.196 ----- -0.717 -1.286 -0.789 RESID 72 (G): -0.292 ----- ----- -1.317 ----- 1.839 RESID 73 (T): -0.500 0.571 ----- -0.270 -27.255 -0.376 RESID 74 (G): 5.334 ----- ----- 0.209 ----- 0.684 RESID 75 (G): 0.634 ----- ----- -1.584 ----- 0.656 RESID 76 (K): -4.479 0.225 ----- 0.987 -0.202 -0.703 RESID 77 (S): -1.420 0.901 ----- -2.000 -24.750 ----- RESID 78 (I): -6.951 0.159 ----- 0.108 -0.598 -0.017 RESID 79 (Y): 1.355 0.211 ----- -3.586 -0.537 -0.368 RESID 80 (G): -0.017 ----- ----- -1.736 ----- -0.314 RESID 81 (E): 2.352 -0.269 ----- 2.190 0.063 0.329 RESID 82 (K): ----- 1.675 ----- -1.662 2.793 0.324 RESID 83 (F): -0.650 0.037 ----- 0.409 0.495 1.611 RESID 84 (E): 1.020 -0.523 ----- 0.684 -1.286 0.872 RESID 85 (D): -2.044 -0.239 ----- -1.225 -1.124 -0.097 RESID 86 (E): 7.385 -0.475 ----- 2.901 0.360 0.562 RESID 87 (N): -6.712 0.194 ----- 0.369 -0.081 -0.694 RESID 88 (F): -4.137 1.020 ----- -0.724 0.142 0.372 RESID 89 (I): -1.760 -0.174 ----- 0.975 1.210 0.399 RESID 90 (L): -2.848 0.094 ----- 0.970 1.195 -0.103 RESID 91 (K): -2.769 0.609 ----- -1.401 0.968 0.132 RESID 92 (H): 2.526 0.008 ----- 0.723 -1.593 3.033 RESID 93 (T): -2.808 -0.429 ----- 2.069 -0.121 -0.481 RESID 94 (G): -3.011 ----- ----- 0.949 ----- -0.149 RESID 95 (P): ----- -0.694 ----- -0.168 29.838 ----- RESID 96 (G): 1.852 ----- ----- -0.591 ----- 0.445 RESID 97 (I): 0.571 -0.387 ----- 0.403 -1.668 -0.655 RESID 98 (L): 1.452 0.283 ----- -0.258 -0.401 -0.251 RESID 99 (S): 2.856 0.324 ----- -1.911 0.013 -0.082 RESID 100 (M): 3.325 0.738 ----- -0.336 -5.010 0.341 RESID 101 (A): 1.406 -0.108 ----- 0.304 0.029 0.498 RESID 102 (N): -6.605 -0.137 ----- -0.105 -0.226 -0.747 RESID 103 (A): 1.450 0.223 ----- -2.373 0.447 0.991 RESID 104 (G): -0.281 ----- ----- -2.132 ----- -0.496 RESID 105 (P): ----- -0.149 ----- 0.443 0.688 ----- RESID 106 (N): -1.684 -0.566 ----- -0.406 -0.348 0.377 RESID 107 (T): 2.335 0.650 ----- -3.616 -28.446 1.713 RESID 108 (N): 1.323 -0.555 ----- 1.308 -0.096 -0.142 RESID 109 (G): 1.258 ----- ----- 0.518 ----- 0.533 RESID 110 (S): 2.754 0.097 ----- -1.274 1.138 0.508 RESID 111 (Q): 2.802 0.828 ----- 3.192 3.778 0.249 RESID 112 (F): -0.724 1.854 ----- -2.379 3.595 0.789 RESID 113 (F): 3.229 1.008 ----- -0.478 4.197 1.237 RESID 114 (I): -3.321 0.828 ----- -2.833 2.435 0.175 RESID 115 (C): -4.629 0.409 ----- 2.459 31.284 1.203 RESID 116 (T): -4.978 -0.010 ----- -0.000 -1.299 0.796 RESID 117 (A): -0.022 0.028 ----- -1.533 1.796 0.519 RESID 118 (K): -5.672 -0.111 ----- 0.320 0.678 0.145 RESID 119 (T): -0.381 1.554 ----- -1.610 ----- -0.940 RESID 120 (E): 1.072 0.233 ----- 0.884 ----- 1.844 RESID 121 (W): 1.625 0.223 ----- 1.473 -1.494 -0.004 RESID 122 (L): 1.273 0.061 ----- -0.847 -3.266 0.369 RESID 123 (D): 5.316 0.704 ----- 0.412 -1.821 -0.156 RESID 124 (G): 3.367 ----- ----- -0.636 ----- 0.957 RESID 125 (K): -2.194 -0.035 ----- -0.060 2.500 -0.375 RESID 126 (H): 4.214 -0.158 ----- -0.533 ----- -0.239 RESID 127 (V): 2.888 -0.166 ----- 2.195 1.262 -0.343 RESID 128 (V): 5.107 -0.414 ----- ----- -1.575 0.770 RESID 129 (F): -4.177 0.241 ----- -0.266 2.743 0.010 RESID 130 (G): 2.498 ----- ----- 1.127 ----- -0.200 RESID 131 (K): -2.857 0.533 ----- -0.554 0.092 0.198 RESID 132 (V): -1.581 0.025 ----- 0.088 2.087 0.512 RESID 133 (K): 3.221 0.291 ----- -0.466 0.320 0.690 RESID 134 (E): 3.287 0.157 ----- -0.513 -0.113 -0.101 RESID 135 (G): -1.805 ----- ----- 0.171 ----- -0.076 RESID 136 (M): 2.488 0.416 ----- -0.111 -1.858 0.429 RESID 137 (N): -3.025 0.031 ----- -0.282 -2.405 0.444 RESID 138 (I): 5.430 -0.137 ----- -2.248 -2.557 -0.522 RESID 139 (V): 3.355 0.123 ----- -0.725 -0.204 -0.531 RESID 140 (E): -1.465 -0.007 ----- 0.294 0.127 0.812 RESID 141 (A): -1.793 -0.047 ----- -0.054 -0.385 -0.112 RESID 142 (M): 0.034 -0.248 ----- -0.041 1.244 0.351 RESID 143 (E): -1.025 -0.342 ----- 0.299 1.524 -0.192 RESID 144 (R): -4.853 -0.117 ----- -0.341 0.119 -0.244 RESID 145 (F): -1.832 0.016 ----- 0.476 -0.232 -0.415 RESID 146 (G): -2.881 ----- ----- 0.453 ----- 0.132 RESID 147 (S): -6.011 0.042 ----- 0.947 ----- 0.077 RESID 148 (R): -5.862 -0.022 ----- 2.672 2.197 -0.078 RESID 149 (N): -6.791 0.155 ----- -1.446 -1.622 -0.732 RESID 150 (G): 0.017 ----- ----- -0.380 ----- 0.263 RESID 151 (K): -1.413 0.125 ----- -1.008 -0.615 -0.578 RESID 152 (T): 6.765 0.914 ----- -0.661 1.176 0.835 RESID 153 (S): -2.313 -0.130 ----- -1.432 -0.429 0.794 RESID 154 (K): -3.295 0.300 ----- -1.657 5.082 -0.639 RESID 155 (K): 0.251 -0.233 ----- 1.132 -0.676 0.440 RESID 156 (I): 4.125 -0.015 ----- -1.453 -1.341 0.732 RESID 157 (T): -4.447 -0.104 ----- -0.153 0.510 0.604 RESID 158 (I): -0.176 -0.769 ----- 0.519 -1.446 0.515 RESID 159 (A): 0.384 -0.082 ----- 0.048 -0.465 -0.085 RESID 160 (D): -4.916 0.230 ----- -1.242 0.299 0.225 RESID 161 (C): -1.638 1.355 ----- 0.421 0.656 0.370 RESID 162 (G): -3.365 ----- ----- 0.552 ----- 0.393 RESID 163 (Q): 0.170 0.473 ----- -2.020 1.179 0.607 RESID 164 (L): -0.563 0.185 ----- -1.310 1.343 -0.493 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 155 Average Difference: 0.401 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 186 Average Difference: -0.134 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.542 ppm Count: 162 Average Difference: 0.479 +/- 2.505 ppm DATA CS_STAT_INFO CB RMS: 9.474 ppm Count: 136 Average Difference: -0.616 +/- 9.488 ppm DATA CS_STAT_INFO HN RMS: 0.807 ppm Count: 155 Average Difference: -0.258 +/- 0.768 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.327 -0.151 RESID 2 (V): CA 61.492 61.492 62.110 -0.618 RESID 2 (V): CB 33.126 33.126 33.170 -0.044 RESID 3 (N): N 126.515 126.515 124.563 1.952 RESID 3 (N): HA 5.137 5.137 5.140 -0.003 RESID 3 (N): CA 51.008 51.008 51.211 -0.203 RESID 3 (N): CB 37.799 37.799 40.248 -2.449 RESID 3 (N): H 8.600 8.600 8.434 0.166 RESID 4 (P): HA 4.753 4.753 4.459 0.294 RESID 4 (P): CA 62.669 62.669 62.704 -0.035 RESID 4 (P): CB 33.138 33.138 32.641 0.497 RESID 5 (T): N 114.826 114.826 117.064 -2.238 RESID 5 (T): HA 5.716 5.716 5.167 0.549 RESID 5 (T): CA 60.698 60.698 61.529 -0.831 RESID 5 (T): CB 41.142 41.142 71.662 -30.520 RESID 5 (T): H 8.771 8.771 8.077 0.694 RESID 6 (V): N 120.113 120.113 122.411 -2.298 RESID 6 (V): HA 5.339 5.339 5.016 0.323 RESID 6 (V): CA 58.797 58.797 58.545 0.252 RESID 6 (V): CB 36.135 36.135 35.167 0.968 RESID 6 (V): H 8.741 8.741 8.542 0.199 RESID 7 (F): N 118.968 118.968 115.116 3.852 RESID 7 (F): HA 5.895 5.895 5.289 0.606 RESID 7 (F): CA 55.688 55.688 55.763 -0.075 RESID 7 (F): CB 43.043 43.043 42.609 0.434 RESID 7 (F): H 8.954 8.954 7.438 1.516 RESID 8 (F): N 116.774 116.774 117.336 -0.562 RESID 8 (F): HA 5.317 5.317 4.421 0.896 RESID 8 (F): CA 53.423 53.423 57.480 -4.057 RESID 8 (F): CB 42.870 42.870 41.479 1.391 RESID 8 (F): H 9.540 9.540 8.075 1.465 RESID 9 (D): N 123.959 123.959 124.995 -1.036 RESID 9 (D): HA 5.533 5.533 4.654 0.879 RESID 9 (D): CA 54.765 54.765 55.147 -0.382 RESID 9 (D): CB 41.313 41.313 41.307 0.006 RESID 9 (D): H 9.266 9.266 8.478 0.788 RESID 10 (I): N 124.122 124.122 126.030 -1.908 RESID 10 (I): HA 5.172 5.172 4.470 0.702 RESID 10 (I): CA 58.159 58.159 60.796 -2.637 RESID 10 (I): CB 37.703 37.703 37.141 0.562 RESID 10 (I): H 9.030 9.030 8.405 0.625 RESID 11 (A): N 132.244 132.244 130.769 1.475 RESID 11 (A): HA 5.165 5.165 4.917 0.248 RESID 11 (A): CA 50.664 50.664 50.422 0.242 RESID 11 (A): CB 52.561 52.561 22.311 30.250 RESID 11 (A): H 9.603 9.603 9.250 0.353 RESID 12 (V): N 118.199 118.199 123.428 -5.229 RESID 12 (V): HA 4.511 4.511 4.778 -0.267 RESID 12 (V): CA 60.426 60.426 61.090 -0.664 RESID 12 (V): CB 33.181 33.181 32.491 0.690 RESID 12 (V): H 8.943 8.943 8.851 0.092 RESID 13 (D): N 130.748 130.748 128.012 2.736 RESID 13 (D): HA 4.320 4.320 4.304 0.016 RESID 13 (D): CA 55.826 55.826 55.515 0.311 RESID 13 (D): CB 39.835 39.835 40.078 -0.243 RESID 13 (D): H 9.846 9.846 8.841 1.005 RESID 14 (G): N 101.493 101.493 103.609 -2.116 RESID 14 (G): CA 45.082 45.082 44.990 0.092 RESID 14 (G): H 8.558 8.558 8.685 -0.127 RESID 15 (E): N 123.014 123.014 123.249 -0.235 RESID 15 (E): HA 4.836 4.836 4.723 0.113 RESID 15 (E): CA 52.753 52.753 52.701 0.052 RESID 15 (E): CB 30.236 30.236 30.296 -0.060 RESID 15 (E): H 8.046 8.046 7.648 0.398 RESID 16 (P): HA 4.176 4.176 4.745 -0.569 RESID 16 (P): CA 64.546 64.546 62.906 1.640 RESID 16 (P): CB 62.111 62.111 32.537 29.574 RESID 17 (L): N 125.784 125.784 123.748 2.036 RESID 17 (L): HA 4.687 4.687 4.094 0.593 RESID 17 (L): CA 55.348 55.348 56.724 -1.376 RESID 17 (L): CB 44.157 44.157 42.486 1.671 RESID 17 (L): H 9.189 9.189 8.683 0.506 RESID 18 (G): N 102.200 102.200 104.416 -2.216 RESID 18 (G): CA 44.969 44.969 45.125 -0.156 RESID 18 (G): H 7.256 7.256 7.483 -0.227 RESID 19 (R): N 120.995 120.995 122.264 -1.269 RESID 19 (R): HA 5.622 5.622 4.872 0.750 RESID 19 (R): CA 55.015 55.015 55.221 -0.206 RESID 19 (R): CB 33.340 33.340 33.425 -0.085 RESID 19 (R): H 8.320 8.320 8.316 0.004 RESID 20 (V): N 126.616 126.616 123.716 2.900 RESID 20 (V): HA 4.603 4.603 4.660 -0.057 RESID 20 (V): CA 59.941 59.941 61.508 -1.567 RESID 20 (V): CB 34.883 34.883 32.866 2.017 RESID 20 (V): H 9.364 9.364 8.715 0.649 RESID 21 (S): N 120.061 120.061 120.126 -0.065 RESID 21 (S): HA 5.515 5.515 5.257 0.258 RESID 21 (S): CA 55.317 55.317 56.311 -0.994 RESID 21 (S): CB 36.773 36.773 65.089 -28.316 RESID 21 (S): H 8.768 8.768 7.677 1.091 RESID 22 (F): N 118.878 118.878 117.566 1.312 RESID 22 (F): HA 5.237 5.237 5.225 0.012 RESID 22 (F): CA 55.688 55.688 57.291 -1.603 RESID 22 (F): CB 42.574 42.574 43.959 -1.385 RESID 22 (F): H 9.508 9.508 9.255 0.253 RESID 23 (E): N 122.926 122.926 123.068 -0.142 RESID 23 (E): HA 4.749 4.749 4.566 0.183 RESID 23 (E): CA 54.949 54.949 54.909 0.040 RESID 23 (E): CB 31.629 31.629 30.484 1.145 RESID 23 (E): H 8.740 8.740 9.028 -0.288 RESID 24 (L): N 122.262 122.262 127.945 -5.683 RESID 24 (L): HA 4.697 4.697 4.619 0.078 RESID 24 (L): CA 51.551 51.551 54.698 -3.147 RESID 24 (L): CB 43.120 43.120 42.631 0.489 RESID 24 (L): H 8.185 8.185 7.976 0.209 RESID 25 (F): N 124.423 124.423 123.681 0.742 RESID 25 (F): HA 5.108 5.108 4.712 0.396 RESID 25 (F): CA 54.290 54.290 57.106 -2.816 RESID 25 (F): CB 35.961 35.961 36.543 -0.582 RESID 25 (F): H 8.815 8.815 9.385 -0.570 RESID 26 (A): N 128.683 128.683 125.464 3.219 RESID 26 (A): HA 3.771 3.771 4.303 -0.532 RESID 26 (A): CA 54.286 54.286 54.449 -0.163 RESID 26 (A): CB 18.625 18.625 18.364 0.261 RESID 26 (A): H 8.433 8.433 7.990 0.443 RESID 27 (D): N 114.069 114.069 118.540 -4.471 RESID 27 (D): HA 4.243 4.243 4.540 -0.297 RESID 27 (D): CA 55.328 55.328 56.620 -1.292 RESID 27 (D): CB 38.855 38.855 41.068 -2.212 RESID 27 (D): H 9.052 9.052 8.332 0.720 RESID 28 (K): N 117.763 117.763 116.867 0.896 RESID 28 (K): HA 4.571 4.571 4.465 0.106 RESID 28 (K): CA 56.232 56.232 56.916 -0.684 RESID 28 (K): CB 35.922 35.922 34.679 1.243 RESID 28 (K): H 7.545 7.545 7.964 -0.419 RESID 29 (V): N 114.212 114.212 114.618 -0.406 RESID 29 (V): HA 4.451 4.451 5.145 -0.694 RESID 29 (V): CA 58.089 58.089 58.593 -0.504 RESID 29 (V): CB 31.745 31.745 31.256 0.489 RESID 29 (V): H 8.368 8.368 8.213 0.155 RESID 30 (P): HA 4.395 4.395 4.352 0.043 RESID 30 (P): CA 66.083 66.083 65.839 0.244 RESID 30 (P): CB 31.304 31.304 32.158 -0.854 RESID 31 (K): N 123.500 123.500 118.507 4.993 RESID 31 (K): HA 4.007 4.007 4.114 -0.107 RESID 31 (K): CA 60.356 60.356 59.259 1.097 RESID 31 (K): CB 32.279 32.279 31.928 0.351 RESID 31 (K): H 10.663 10.663 7.876 2.787 RESID 32 (T): N 123.707 123.707 114.497 9.210 RESID 32 (T): HA 3.988 3.988 4.050 -0.062 RESID 32 (T): CA 37.678 37.678 65.197 -27.519 RESID 32 (T): CB 38.883 38.883 68.648 -29.765 RESID 32 (T): H 10.283 10.283 7.555 2.728 RESID 33 (A): N 125.366 125.366 124.525 0.841 RESID 33 (A): HA 4.037 4.037 4.422 -0.385 RESID 33 (A): CA 55.867 55.867 55.398 0.469 RESID 33 (A): CB 18.235 18.235 18.397 -0.162 RESID 33 (A): H 9.281 9.281 8.445 0.836 RESID 34 (E): N 117.040 117.040 118.089 -1.049 RESID 34 (E): HA 4.509 4.509 3.922 0.587 RESID 34 (E): CA 57.886 57.886 59.789 -1.903 RESID 34 (E): CB 57.903 57.903 29.515 28.389 RESID 34 (E): H 8.027 8.027 8.599 -0.572 RESID 35 (N): N 115.398 115.398 118.705 -3.307 RESID 35 (N): HA 4.054 4.054 4.473 -0.419 RESID 35 (N): CA 56.631 56.631 56.087 0.544 RESID 35 (N): CB 39.465 39.465 38.265 1.200 RESID 35 (N): H 7.139 7.139 7.518 -0.379 RESID 36 (F): N 117.607 117.607 121.122 -3.515 RESID 36 (F): HA 4.109 4.109 4.304 -0.195 RESID 36 (F): CA 61.391 61.391 61.174 0.217 RESID 36 (F): CB 40.013 40.013 39.105 0.908 RESID 36 (F): H 7.012 7.012 7.767 -0.755 RESID 37 (R): N 120.804 120.804 119.492 1.312 RESID 37 (R): HA 3.632 3.632 4.033 -0.401 RESID 37 (R): CA 60.381 60.381 59.552 0.829 RESID 37 (R): CB 29.860 29.860 30.369 -0.509 RESID 37 (R): H 8.935 8.935 8.882 0.053 RESID 38 (A): N 118.869 118.869 122.920 -4.051 RESID 38 (A): HA 4.069 4.069 4.156 -0.087 RESID 38 (A): CA 54.340 54.340 55.093 -0.753 RESID 38 (A): CB 18.235 18.235 18.325 -0.090 RESID 38 (A): H 8.687 8.687 8.301 0.386 RESID 39 (L): N 120.488 120.488 118.326 2.162 RESID 39 (L): HA 3.744 3.744 4.009 -0.265 RESID 39 (L): CA 57.115 57.115 57.201 -0.086 RESID 39 (L): CB 41.026 41.026 42.199 -1.173 RESID 39 (L): H 8.173 8.173 8.222 -0.049 RESID 40 (S): N 118.952 118.952 114.672 4.280 RESID 40 (S): HA 4.444 4.444 3.970 0.474 RESID 40 (S): CA 62.334 62.334 61.991 0.343 RESID 40 (S): CB 62.884 62.884 63.045 -0.161 RESID 40 (S): H 7.900 7.900 7.990 -0.090 RESID 41 (T): N 108.208 108.208 111.636 -3.428 RESID 41 (T): HA 4.288 4.288 4.138 0.150 RESID 41 (T): CA 62.810 62.810 63.999 -1.189 RESID 41 (T): CB 69.221 69.221 69.564 -0.343 RESID 41 (T): H 7.974 7.974 8.195 -0.221 RESID 42 (G): N 108.122 108.122 108.989 -0.867 RESID 42 (G): CA 45.757 45.757 45.015 0.742 RESID 42 (G): H 7.582 7.582 7.893 -0.311 RESID 43 (E): N 118.454 118.454 122.343 -3.889 RESID 43 (E): HA 4.120 4.120 3.941 0.179 RESID 43 (E): CA 58.357 58.357 58.511 -0.154 RESID 43 (E): CB 29.942 29.942 29.158 0.784 RESID 43 (E): H 8.009 8.009 7.864 0.145 RESID 44 (K): N 118.055 118.055 118.958 -0.903 RESID 44 (K): HA 4.281 4.281 3.974 0.307 RESID 44 (K): CA 54.120 54.120 56.266 -2.146 RESID 44 (K): CB 30.296 30.296 32.181 -1.885 RESID 44 (K): H 9.102 9.102 7.688 1.414 RESID 45 (G): N 105.305 105.305 105.668 -0.363 RESID 45 (G): CA 44.531 44.531 45.342 -0.811 RESID 45 (G): H 7.939 7.939 8.304 -0.365 RESID 46 (F): N 113.461 113.461 115.420 -1.959 RESID 46 (F): HA 4.624 4.624 4.913 -0.289 RESID 46 (F): CA 53.881 53.881 55.883 -2.002 RESID 46 (F): CB 39.468 39.468 39.204 0.264 RESID 46 (F): H 6.413 6.413 7.458 -1.045 RESID 47 (G): N 104.416 104.416 106.975 -2.559 RESID 47 (G): CA 45.458 45.458 44.970 0.488 RESID 47 (G): H 7.686 7.686 8.580 -0.894 RESID 48 (Y): N 113.530 113.530 119.997 -6.467 RESID 48 (Y): HA 4.208 4.208 4.558 -0.350 RESID 48 (Y): CA 57.039 57.039 57.673 -0.634 RESID 48 (Y): CB 38.419 38.419 39.731 -1.312 RESID 48 (Y): H 6.887 6.887 7.879 -0.992 RESID 49 (K): N 124.631 124.631 125.601 -0.970 RESID 49 (K): HA 3.595 3.595 4.416 -0.821 RESID 49 (K): CA 60.882 60.882 55.835 5.047 RESID 49 (K): CB 31.168 31.168 31.263 -0.095 RESID 49 (K): H 8.474 8.474 8.326 0.148 RESID 50 (G): N 117.591 117.591 110.784 6.807 RESID 50 (G): CA 45.041 45.041 45.543 -0.502 RESID 50 (G): H 9.482 9.482 8.188 1.294 RESID 51 (S): N 116.156 116.156 115.109 1.047 RESID 51 (S): HA 4.658 4.658 4.286 0.372 RESID 51 (S): CA 58.682 58.682 60.060 -1.378 RESID 51 (S): CB 64.607 64.607 63.230 1.377 RESID 51 (S): H 8.397 8.397 8.373 0.024 RESID 52 (C): N 114.800 114.800 115.481 -0.681 RESID 52 (C): HA 5.895 5.895 4.750 1.145 RESID 52 (C): CA 55.965 55.965 58.533 -2.568 RESID 52 (C): CB 31.719 31.719 28.498 3.221 RESID 52 (C): H 9.858 9.858 8.131 1.727 RESID 53 (F): N 122.839 122.839 123.741 -0.902 RESID 53 (F): HA 4.853 4.853 4.664 0.189 RESID 53 (F): CA 58.083 58.083 57.729 0.354 RESID 53 (F): CB 38.728 38.728 38.955 -0.227 RESID 53 (F): H 8.702 8.702 8.885 -0.183 RESID 54 (H): N 119.944 119.944 119.104 0.840 RESID 54 (H): HA 4.706 4.706 4.872 -0.166 RESID 54 (H): CA 56.985 56.985 54.823 2.162 RESID 54 (H): CB 31.344 31.344 29.947 1.397 RESID 54 (H): H 7.623 7.623 8.141 -0.518 RESID 55 (R): N 122.758 122.758 119.727 3.031 RESID 55 (R): HA 5.099 5.099 4.626 0.473 RESID 55 (R): CA 54.703 54.703 56.681 -1.978 RESID 55 (R): CB 33.771 33.771 31.389 2.382 RESID 55 (R): H 7.031 7.031 7.412 -0.381 RESID 56 (I): N 126.170 126.170 126.126 0.044 RESID 56 (I): HA 4.589 4.589 4.401 0.188 RESID 56 (I): CA 61.451 61.451 60.636 0.815 RESID 56 (I): CB 41.632 41.632 42.027 -0.395 RESID 56 (I): H 9.166 9.166 8.419 0.747 RESID 57 (I): N 127.731 127.731 126.223 1.508 RESID 57 (I): HA 5.197 5.197 4.718 0.479 RESID 57 (I): CA 57.614 57.614 57.590 0.024 RESID 57 (I): CB 40.015 40.015 39.740 0.275 RESID 57 (I): H 8.718 8.718 8.743 -0.025 RESID 58 (P): HA 4.324 4.324 4.594 -0.270 RESID 58 (P): CA 62.949 62.949 63.176 -0.227 RESID 58 (P): CB 31.911 31.911 30.079 1.832 RESID 59 (G): N 113.877 113.877 112.419 1.458 RESID 59 (G): CA 45.178 45.178 45.532 -0.354 RESID 59 (G): H 9.679 9.679 8.336 1.343 RESID 60 (F): N 118.955 118.955 120.828 -1.873 RESID 60 (F): HA 5.093 5.093 4.832 0.261 RESID 60 (F): CA 56.745 56.745 58.775 -2.030 RESID 60 (F): CB 39.693 39.693 42.903 -3.209 RESID 60 (F): H 8.095 8.095 8.022 0.073 RESID 61 (M): N 110.963 110.963 110.919 0.044 RESID 61 (M): HA 5.311 5.311 5.003 0.308 RESID 61 (M): CA 54.802 54.802 55.452 -0.650 RESID 61 (M): CB 34.892 34.892 33.826 1.066 RESID 61 (M): H 8.088 8.088 7.915 0.173 RESID 62 (C): N 114.627 114.627 119.401 -4.774 RESID 62 (C): HA 4.873 4.873 4.890 -0.017 RESID 62 (C): CA 57.335 57.335 57.313 0.022 RESID 62 (C): CB 60.060 60.060 30.335 29.725 RESID 62 (C): H 8.474 8.474 8.328 0.146 RESID 63 (Q): N 126.463 126.463 119.759 6.704 RESID 63 (Q): HA 5.376 5.376 4.505 0.871 RESID 63 (Q): CA 54.524 54.524 55.813 -1.289 RESID 63 (Q): CB 30.400 30.400 31.904 -1.504 RESID 63 (Q): H 9.651 9.651 8.349 1.302 RESID 64 (G): N 110.531 110.531 109.341 1.190 RESID 64 (G): CA 44.400 44.400 45.228 -0.828 RESID 64 (G): H 7.352 7.352 7.523 -0.171 RESID 65 (G): N 105.572 105.572 110.242 -4.670 RESID 65 (G): CA 46.425 46.425 45.018 1.407 RESID 65 (G): H 9.292 9.292 7.690 1.602 RESID 66 (D): N 123.656 123.656 120.126 3.530 RESID 66 (D): HA 4.290 4.290 4.513 -0.223 RESID 66 (D): CA 51.505 51.505 53.249 -1.744 RESID 66 (D): CB 38.702 38.702 42.160 -3.458 RESID 66 (D): H 9.910 9.910 7.583 2.327 RESID 67 (F): N 115.914 115.914 122.127 -6.213 RESID 67 (F): HA 4.597 4.597 4.636 -0.039 RESID 67 (F): CA 55.784 55.784 56.026 -0.242 RESID 67 (F): CB 39.357 39.357 37.455 1.902 RESID 67 (F): H 6.624 6.624 7.740 -1.116 RESID 68 (T): N 108.853 108.853 113.313 -4.460 RESID 68 (T): HA 4.638 4.638 4.441 0.197 RESID 68 (T): CA 61.621 61.621 62.815 -1.194 RESID 68 (T): CB 68.789 68.789 70.645 -1.856 RESID 68 (T): H 7.320 7.320 7.930 -0.610 RESID 69 (R): N 121.780 121.780 118.672 3.108 RESID 69 (R): HA 4.362 4.362 4.471 -0.109 RESID 69 (R): CA 55.028 55.028 55.689 -0.661 RESID 69 (R): CB 61.533 61.533 31.967 29.566 RESID 69 (R): H 8.655 8.655 7.591 1.064 RESID 70 (H): N 112.009 112.009 118.392 -6.383 RESID 70 (H): HA 4.398 4.398 4.810 -0.412 RESID 70 (H): CA 57.135 57.135 55.937 1.198 RESID 70 (H): CB 58.434 58.434 29.529 28.905 RESID 70 (H): H 6.838 6.838 8.726 -1.888 RESID 71 (N): N 112.340 112.340 119.612 -7.272 RESID 71 (N): HA 4.595 4.595 4.801 -0.206 RESID 71 (N): CA 52.160 52.160 53.696 -1.536 RESID 71 (N): CB 38.707 38.707 39.538 -0.831 RESID 71 (N): H 7.519 7.519 8.400 -0.881 RESID 72 (G): N 110.239 110.239 108.695 1.544 RESID 72 (G): CA 44.573 44.573 45.261 -0.688 RESID 72 (G): H 9.619 9.619 8.304 1.315 RESID 73 (T): N 111.802 111.802 115.214 -3.412 RESID 73 (T): HA 4.487 4.487 4.366 0.121 RESID 73 (T): CA 62.070 62.070 61.625 0.445 RESID 73 (T): CB 40.762 40.762 69.782 -29.020 RESID 73 (T): H 7.930 7.930 7.648 0.282 RESID 74 (G): N 113.668 113.668 111.530 2.138 RESID 74 (G): CA 44.908 44.908 45.475 -0.567 RESID 74 (G): H 8.669 8.669 7.835 0.834 RESID 75 (G): N 108.813 108.813 107.239 1.574 RESID 75 (G): CA 43.037 43.037 44.219 -1.182 RESID 75 (G): H 8.066 8.066 7.698 0.368 RESID 76 (K): N 115.526 115.526 120.559 -5.033 RESID 76 (K): HA 4.585 4.585 4.556 0.029 RESID 76 (K): CA 55.707 55.707 55.862 -0.155 RESID 76 (K): CB 34.515 34.515 35.201 -0.686 RESID 76 (K): H 6.981 6.981 8.046 -1.065 RESID 77 (S): N 114.105 114.105 118.797 -4.692 RESID 77 (S): HA 5.185 5.185 4.868 0.317 RESID 77 (S): CA 56.816 56.816 57.174 -0.358 RESID 77 (S): CB 38.963 38.963 61.944 -22.981 RESID 78 (I): N 110.963 110.963 115.758 -4.795 RESID 78 (I): HA 4.170 4.170 3.750 0.420 RESID 78 (I): CA 63.517 63.517 62.573 0.944 RESID 78 (I): CB 37.308 37.308 36.080 1.228 RESID 78 (I): H 8.557 8.557 7.630 0.927 RESID 79 (Y): N 120.472 120.472 118.702 1.770 RESID 79 (Y): HA 4.667 4.667 4.556 0.111 RESID 79 (Y): CA 56.147 56.147 57.378 -1.231 RESID 79 (Y): CB 38.725 38.725 39.148 -0.423 RESID 79 (Y): H 8.007 8.007 7.746 0.261 RESID 80 (G): N 106.402 106.402 109.312 -2.910 RESID 80 (G): CA 43.748 43.748 44.895 -1.147 RESID 80 (G): H 7.115 7.115 7.859 -0.744 RESID 81 (E): N 122.838 122.838 119.876 2.962 RESID 81 (E): HA 3.946 3.946 4.099 -0.153 RESID 81 (E): CA 60.138 60.138 58.441 1.698 RESID 81 (E): CB 30.108 30.108 29.885 0.223 RESID 81 (E): H 8.878 8.878 8.717 0.161 RESID 82 (K): HA 5.525 5.525 5.029 0.496 RESID 82 (K): CA 53.775 53.775 55.287 -1.512 RESID 82 (K): CB 36.311 36.311 34.732 1.579 RESID 82 (K): H 7.799 7.799 7.485 0.314 RESID 83 (F): N 116.432 116.432 115.131 1.301 RESID 83 (F): HA 4.945 4.945 4.840 0.105 RESID 83 (F): CA 55.737 55.737 56.052 -0.315 RESID 83 (F): CB 41.294 41.294 40.907 0.387 RESID 83 (F): H 9.147 9.147 7.975 1.172 RESID 84 (E): N 119.352 119.352 118.535 0.817 RESID 84 (E): HA 3.802 3.802 4.090 -0.288 RESID 84 (E): CA 56.197 56.197 56.181 0.016 RESID 84 (E): CB 29.105 29.105 29.884 -0.779 RESID 84 (E): H 9.252 9.252 8.511 0.741 RESID 85 (D): N 118.583 118.583 119.383 -0.800 RESID 85 (D): HA 4.226 4.226 4.541 -0.315 RESID 85 (D): CA 53.974 53.974 53.429 0.545 RESID 85 (D): CB 40.785 40.785 41.428 -0.643 RESID 85 (D): H 8.593 8.593 8.317 0.276 RESID 86 (E): N 131.488 131.488 119.908 11.580 RESID 86 (E): HA 3.795 3.795 4.308 -0.513 RESID 86 (E): CA 60.273 60.273 57.021 3.252 RESID 86 (E): CB 31.639 31.639 31.487 0.152 RESID 86 (E): H 9.461 9.461 8.730 0.731 RESID 87 (N): N 106.549 106.549 113.934 -7.385 RESID 87 (N): HA 4.130 4.130 3.902 0.228 RESID 87 (N): CA 52.589 52.589 52.214 0.375 RESID 87 (N): CB 39.349 39.349 38.515 0.834 RESID 87 (N): H 7.044 7.044 7.534 -0.490 RESID 88 (F): N 112.731 112.731 114.995 -2.264 RESID 88 (F): HA 5.927 5.927 4.944 0.983 RESID 88 (F): CA 55.688 55.688 56.226 -0.538 RESID 88 (F): CB 38.820 38.820 38.857 -0.037 RESID 88 (F): H 8.319 8.319 7.984 0.335 RESID 89 (I): N 119.556 119.556 121.261 -1.705 RESID 89 (I): HA 3.652 3.652 3.824 -0.172 RESID 89 (I): CA 64.887 64.887 64.172 0.715 RESID 89 (I): CB 38.939 38.939 37.740 1.199 RESID 89 (I): H 8.302 8.302 7.970 0.332 RESID 90 (L): N 116.951 116.951 120.001 -3.050 RESID 90 (L): HA 4.456 4.456 4.370 0.086 RESID 90 (L): CA 54.185 54.185 53.283 0.902 RESID 90 (L): CB 41.910 41.910 40.651 1.259 RESID 90 (L): H 7.746 7.746 7.885 -0.139 RESID 91 (K): N 118.722 118.722 121.091 -2.369 RESID 91 (K): HA 4.628 4.628 4.073 0.555 RESID 91 (K): CA 54.315 54.315 55.815 -1.500 RESID 91 (K): CB 34.550 34.550 33.541 1.009 RESID 91 (K): H 8.057 8.057 7.896 0.161 RESID 92 (H): N 122.221 122.221 119.239 2.982 RESID 92 (H): HA 4.342 4.342 4.318 0.024 RESID 92 (H): CA 56.756 56.756 55.650 1.107 RESID 92 (H): CB 25.895 25.895 27.544 -1.649 RESID 92 (H): H 10.706 10.706 7.974 2.732 RESID 93 (T): N 110.178 110.178 113.174 -2.996 RESID 93 (T): HA 4.004 4.004 4.423 -0.419 RESID 93 (T): CA 63.018 63.018 61.065 1.953 RESID 93 (T): CB 69.341 69.341 69.132 0.209 RESID 93 (T): H 7.261 7.261 7.841 -0.580 RESID 94 (G): N 106.990 106.990 110.256 -3.266 RESID 94 (G): CA 45.454 45.454 44.476 0.978 RESID 94 (G): H 7.489 7.489 7.576 -0.087 RESID 95 (P): HA 3.804 3.804 4.498 -0.694 RESID 95 (P): CA 62.539 62.539 62.658 -0.119 RESID 95 (P): CB 61.952 61.952 32.473 29.479 RESID 96 (G): N 109.908 109.908 108.435 1.473 RESID 96 (G): CA 44.829 44.829 45.657 -0.828 RESID 96 (G): H 9.271 9.271 8.912 0.359 RESID 97 (I): N 121.176 121.176 120.097 1.079 RESID 97 (I): HA 4.115 4.115 4.493 -0.378 RESID 97 (I): CA 59.311 59.311 58.978 0.333 RESID 97 (I): CB 37.758 37.758 39.063 -1.305 RESID 97 (I): H 6.765 6.765 7.386 -0.621 RESID 98 (L): N 128.477 128.477 127.394 1.083 RESID 98 (L): HA 4.998 4.998 4.740 0.258 RESID 98 (L): CA 53.233 53.233 53.532 -0.299 RESID 98 (L): CB 43.625 43.625 44.100 -0.475 RESID 98 (L): H 7.872 7.872 8.025 -0.153 RESID 99 (S): N 118.325 118.325 115.129 3.196 RESID 99 (S): HA 5.316 5.316 4.879 0.437 RESID 99 (S): CA 54.909 54.909 57.073 -2.164 RESID 99 (S): CB 65.380 65.380 65.276 0.104 RESID 99 (S): H 8.285 8.285 8.406 -0.121 RESID 100 (M): N 122.826 122.826 119.728 3.098 RESID 100 (M): HA 5.259 5.259 4.441 0.818 RESID 100 (M): CA 53.800 53.800 53.326 0.474 RESID 100 (M): CB 30.960 30.960 35.249 -4.289 RESID 100 (M): H 8.544 8.544 8.196 0.348 RESID 101 (A): N 125.971 125.971 125.917 0.054 RESID 101 (A): HA 4.276 4.276 4.027 0.249 RESID 101 (A): CA 51.498 51.498 51.683 -0.185 RESID 101 (A): CB 19.403 19.403 19.531 -0.128 RESID 101 (A): H 7.999 7.999 8.191 -0.192 RESID 102 (N): N 113.207 113.207 119.768 -6.561 RESID 102 (N): HA 4.576 4.576 4.681 -0.105 RESID 102 (N): CA 53.841 53.841 53.241 0.600 RESID 102 (N): CB 40.379 40.379 40.135 0.244 RESID 102 (N): H 8.097 8.097 8.190 -0.093 RESID 103 (A): N 123.056 123.056 121.598 1.458 RESID 103 (A): HA 4.785 4.785 4.164 0.621 RESID 103 (A): CA 50.154 50.154 54.111 -3.957 RESID 103 (A): CB 19.029 19.029 19.215 -0.186 RESID 103 (A): H 8.787 8.787 8.701 0.086 RESID 104 (G): N 108.942 108.942 104.528 4.414 RESID 104 (G): CA 43.409 43.409 44.877 -1.468 RESID 104 (G): H 8.111 8.111 8.418 -0.307 RESID 105 (P): HA 4.327 4.327 4.418 -0.091 RESID 105 (P): CA 63.883 63.883 62.366 1.517 RESID 105 (P): CB 31.902 31.902 30.534 1.368 RESID 106 (N): N 118.866 118.866 119.819 -0.953 RESID 106 (N): HA 3.997 3.997 4.369 -0.372 RESID 106 (N): CA 54.103 54.103 54.338 -0.235 RESID 106 (N): CB 36.992 36.992 35.795 1.197 RESID 106 (N): H 8.866 8.866 9.411 -0.545 RESID 107 (T): N 109.971 109.971 106.378 3.593 RESID 107 (T): HA 4.434 4.434 4.421 0.013 RESID 107 (T): CA 60.040 60.040 60.472 -0.432 RESID 107 (T): CB 39.196 39.196 70.575 -31.379 RESID 107 (T): H 10.165 10.165 7.322 2.843 RESID 108 (N): N 120.251 120.251 121.296 -1.045 RESID 108 (N): HA 4.215 4.215 4.765 -0.550 RESID 108 (N): CA 55.448 55.448 53.214 2.234 RESID 108 (N): CB 39.600 39.600 39.241 0.359 RESID 108 (N): H 7.349 7.349 7.233 0.116 RESID 109 (G): N 110.632 110.632 109.048 1.584 RESID 109 (G): CA 46.039 46.039 44.618 1.421 RESID 109 (G): H 9.188 9.188 8.513 0.675 RESID 110 (S): N 116.806 116.806 115.199 1.607 RESID 110 (S): HA 4.698 4.698 4.673 0.025 RESID 110 (S): CA 57.454 57.454 58.072 -0.618 RESID 110 (S): CB 65.964 65.964 64.813 1.151 RESID 110 (S): H 8.738 8.738 8.526 0.212 RESID 111 (Q): N 124.263 124.263 122.624 1.639 RESID 111 (Q): HA 5.168 5.168 4.534 0.634 RESID 111 (Q): CA 57.494 57.494 54.075 3.419 RESID 111 (Q): CB 31.632 31.632 28.171 3.461 RESID 111 (Q): H 8.388 8.388 8.222 0.166 RESID 112 (F): N 117.560 117.560 119.906 -2.346 RESID 112 (F): HA 5.714 5.714 3.898 1.816 RESID 112 (F): CA 55.447 55.447 57.925 -2.478 RESID 112 (F): CB 43.000 43.000 39.588 3.412 RESID 112 (F): H 8.058 8.058 7.689 0.369 RESID 113 (F): N 116.199 116.199 113.308 2.891 RESID 113 (F): HA 5.670 5.670 4.669 1.001 RESID 113 (F): CA 54.437 54.437 54.805 -0.368 RESID 113 (F): CB 42.617 42.617 38.442 4.175 RESID 113 (F): H 9.795 9.795 8.583 1.212 RESID 114 (I): N 118.391 118.391 121.674 -3.283 RESID 114 (I): HA 4.794 4.794 3.976 0.818 RESID 114 (I): CA 60.060 60.060 63.024 -2.964 RESID 114 (I): CB 40.162 40.162 37.811 2.351 RESID 114 (I): H 9.098 9.098 8.956 0.142 RESID 115 (C): N 125.271 125.271 128.963 -3.692 RESID 115 (C): HA 4.752 4.752 4.370 0.382 RESID 115 (C): CA 60.672 60.672 58.951 1.721 RESID 115 (C): CB 58.569 58.569 27.837 30.733 RESID 115 (C): H 9.597 9.597 8.459 1.138 RESID 116 (T): N 115.478 115.478 119.631 -4.153 RESID 116 (T): HA 4.324 4.324 4.347 -0.023 RESID 116 (T): CA 60.720 60.720 61.490 -0.770 RESID 116 (T): CB 66.502 66.502 68.178 -1.676 RESID 116 (T): H 8.947 8.947 8.193 0.754 RESID 117 (A): N 121.996 121.996 122.448 -0.452 RESID 117 (A): HA 4.358 4.358 4.323 0.035 RESID 117 (A): CA 50.511 50.511 52.015 -1.504 RESID 117 (A): CB 22.608 22.608 20.429 2.179 RESID 117 (A): H 7.602 7.602 7.116 0.486 RESID 118 (K): N 119.550 119.550 124.675 -5.125 RESID 118 (K): HA 3.779 3.779 3.863 -0.084 RESID 118 (K): CA 57.664 57.664 57.315 0.349 RESID 118 (K): CB 32.499 32.499 32.274 0.225 RESID 118 (K): H 8.690 8.690 8.346 0.344 RESID 119 (T): N 118.759 118.759 119.943 -1.184 RESID 119 (T): HA 3.623 3.623 1.986 1.637 RESID 119 (T): CA 57.088 57.088 58.594 -1.506 RESID 119 (T): H 7.328 7.328 8.201 -0.873 RESID 120 (E): N 124.407 124.407 123.260 1.147 RESID 120 (E): HA 4.120 4.120 3.651 0.469 RESID 120 (E): CA 59.072 59.072 58.148 0.924 RESID 120 (E): H 9.092 9.092 7.018 2.074 RESID 121 (W): N 117.495 117.495 115.887 1.608 RESID 121 (W): HA 4.653 4.653 4.411 0.242 RESID 121 (W): CA 59.461 59.461 58.097 1.363 RESID 121 (W): CB 26.750 26.750 28.171 -1.421 RESID 121 (W): H 7.251 7.251 7.230 0.021 RESID 122 (L): N 119.528 119.528 117.790 1.738 RESID 122 (L): HA 4.251 4.251 4.248 0.003 RESID 122 (L): CA 54.500 54.500 55.654 -1.154 RESID 122 (L): CB 38.899 38.899 42.277 -3.378 RESID 122 (L): H 7.019 7.019 6.664 0.355 RESID 123 (D): N 121.832 121.832 116.066 5.766 RESID 123 (D): HA 5.165 5.165 4.513 0.652 RESID 123 (D): CA 55.856 55.856 55.299 0.557 RESID 123 (D): CB 39.372 39.372 41.363 -1.991 RESID 123 (D): H 7.607 7.607 7.870 -0.263 RESID 124 (G): N 110.836 110.836 107.689 3.147 RESID 124 (G): CA 45.023 45.023 45.494 -0.471 RESID 124 (G): H 9.522 9.522 8.306 1.216 RESID 125 (K): N 115.016 115.016 117.021 -2.005 RESID 125 (K): HA 4.109 4.109 4.092 0.017 RESID 125 (K): CA 56.248 56.248 56.722 -0.474 RESID 125 (K): CB 35.389 35.389 32.965 2.424 RESID 125 (K): H 7.727 7.727 8.180 -0.453 RESID 126 (H): N 119.223 119.223 113.759 5.464 RESID 126 (H): HA 4.799 4.799 4.928 -0.129 RESID 126 (H): CA 54.559 54.559 54.846 -0.287 RESID 126 (H): H 7.571 7.571 7.650 -0.079 RESID 127 (V): N 124.730 124.730 121.492 3.238 RESID 127 (V): HA 4.258 4.258 4.349 -0.091 RESID 127 (V): CA 63.647 63.647 61.388 2.259 RESID 127 (V): CB 33.416 33.416 33.080 0.336 RESID 127 (V): H 8.474 8.474 8.715 -0.241 RESID 128 (V): N 132.814 132.814 127.547 5.267 RESID 128 (V): HA 4.150 4.150 4.596 -0.446 RESID 128 (V): CB 31.369 31.369 32.700 -1.331 RESID 128 (V): H 9.470 9.470 8.787 0.683 RESID 129 (F): N 117.478 117.478 121.187 -3.709 RESID 129 (F): HA 5.253 5.253 4.974 0.279 RESID 129 (F): CA 55.907 55.907 56.357 -0.450 RESID 129 (F): CB 42.456 42.456 39.744 2.712 RESID 129 (F): H 8.086 8.086 8.118 -0.032 RESID 130 (G): N 110.497 110.497 107.638 2.859 RESID 130 (G): CA 46.394 46.394 45.478 0.916 RESID 130 (G): H 7.297 7.297 7.539 -0.242 RESID 131 (K): N 115.059 115.059 116.896 -1.837 RESID 131 (K): HA 5.207 5.207 4.711 0.496 RESID 131 (K): CA 54.795 54.795 55.888 -1.093 RESID 131 (K): CB 35.852 35.852 35.587 0.265 RESID 131 (K): H 8.353 8.353 8.389 -0.036 RESID 132 (V): N 123.802 123.802 125.813 -2.011 RESID 132 (V): HA 3.888 3.888 3.724 0.164 RESID 132 (V): CA 63.947 63.947 64.858 -0.911 RESID 132 (V): CB 32.547 32.547 30.780 1.767 RESID 132 (V): H 9.015 9.015 8.667 0.348 RESID 133 (K): N 131.324 131.324 128.420 2.904 RESID 133 (K): HA 4.424 4.424 4.175 0.249 RESID 133 (K): CA 56.659 56.659 56.961 -0.302 RESID 133 (K): CB 33.867 33.867 33.377 0.490 RESID 133 (K): H 9.469 9.469 8.748 0.721 RESID 134 (E): N 118.178 118.178 116.666 1.512 RESID 134 (E): HA 4.559 4.559 4.361 0.198 RESID 134 (E): CA 55.148 55.148 55.658 -0.510 RESID 134 (E): CB 32.736 32.736 32.335 0.401 RESID 134 (E): H 7.543 7.543 7.625 -0.082 RESID 135 (G): N 107.767 107.767 109.326 -1.559 RESID 135 (G): CA 45.867 45.867 45.217 0.650 RESID 135 (G): H 8.693 8.693 8.701 -0.008 RESID 136 (M): N 122.307 122.307 118.927 3.380 RESID 136 (M): HA 4.437 4.437 4.073 0.364 RESID 136 (M): CA 56.659 56.659 56.847 -0.188 RESID 136 (M): CB 30.025 30.025 31.762 -1.738 RESID 136 (M): H 8.790 8.790 8.543 0.247 RESID 137 (N): N 114.221 114.221 117.548 -3.327 RESID 137 (N): HA 4.450 4.450 4.446 0.004 RESID 137 (N): CA 55.926 55.926 55.737 0.189 RESID 137 (N): CB 35.817 35.817 37.473 -1.656 RESID 137 (N): H 8.849 8.849 8.525 0.324 RESID 138 (I): N 123.949 123.949 119.686 4.263 RESID 138 (I): HA 3.750 3.750 3.932 -0.182 RESID 138 (I): CA 61.331 61.331 63.720 -2.389 RESID 138 (I): CB 34.340 34.340 36.673 -2.333 RESID 138 (I): H 7.642 7.642 8.347 -0.705 RESID 139 (V): N 121.654 121.654 119.474 2.180 RESID 139 (V): HA 3.844 3.844 3.760 0.084 RESID 139 (V): CA 66.031 66.031 66.051 -0.020 RESID 139 (V): CB 30.976 30.976 30.737 0.239 RESID 139 (V): H 7.244 7.244 7.706 -0.462 RESID 140 (E): N 117.078 117.078 119.380 -2.302 RESID 140 (E): HA 4.043 4.043 4.189 -0.146 RESID 140 (E): CA 59.162 59.162 58.961 0.201 RESID 140 (E): CB 29.419 29.419 29.522 -0.103 RESID 140 (E): H 8.291 8.291 7.571 0.720 RESID 141 (A): N 120.813 120.813 122.555 -1.742 RESID 141 (A): HA 4.061 4.061 4.113 -0.052 RESID 141 (A): CA 54.729 54.729 54.870 -0.141 RESID 141 (A): CB 18.016 18.016 18.441 -0.425 RESID 141 (A): H 7.495 7.495 7.707 -0.212 RESID 142 (M): N 117.301 117.301 117.699 -0.398 RESID 142 (M): HA 3.938 3.938 4.256 -0.318 RESID 142 (M): CA 59.610 59.610 59.274 0.336 RESID 142 (M): CB 33.678 33.678 32.439 1.239 RESID 142 (M): H 8.259 8.259 7.964 0.295 RESID 143 (E): N 116.052 116.052 117.272 -1.220 RESID 143 (E): HA 3.716 3.716 4.084 -0.368 RESID 143 (E): CA 59.182 59.182 58.660 0.521 RESID 143 (E): CB 30.271 30.271 28.486 1.785 RESID 143 (E): H 7.832 7.832 7.931 -0.099 RESID 144 (R): N 114.357 114.357 119.671 -5.314 RESID 144 (R): HA 3.922 3.922 4.072 -0.150 RESID 144 (R): CA 57.542 57.542 58.011 -0.469 RESID 144 (R): CB 29.303 29.303 29.335 -0.032 RESID 144 (R): H 7.034 7.034 7.379 -0.345 RESID 145 (F): N 115.146 115.146 116.860 -1.714 RESID 145 (F): HA 4.793 4.793 4.755 0.038 RESID 145 (F): CA 57.614 57.614 57.319 0.295 RESID 145 (F): CB 38.913 38.913 39.238 -0.325 RESID 145 (F): H 7.624 7.624 7.938 -0.314 RESID 146 (G): N 104.498 104.498 106.620 -2.122 RESID 146 (G): CA 44.149 44.149 43.413 0.736 RESID 146 (G): H 7.514 7.514 7.352 0.162 RESID 147 (S): N 109.815 109.815 114.605 -4.790 RESID 147 (S): HA 4.755 4.755 4.673 0.082 RESID 147 (S): CA 58.033 58.033 56.200 1.833 RESID 147 (S): H 8.190 8.190 8.275 -0.085 RESID 148 (R): N 119.789 119.789 126.363 -6.574 RESID 148 (R): HA 4.167 4.167 4.281 -0.114 RESID 148 (R): CA 59.491 59.491 56.742 2.748 RESID 148 (R): CB 29.662 29.662 27.619 2.043 RESID 148 (R): H 8.795 8.795 8.835 -0.040 RESID 149 (N): N 111.378 111.378 117.778 -6.400 RESID 149 (N): HA 4.834 4.834 4.668 0.166 RESID 149 (N): CA 52.120 52.120 53.295 -1.175 RESID 149 (N): CB 38.241 38.241 39.815 -1.574 RESID 149 (N): H 7.841 7.841 8.477 -0.636 RESID 150 (G): N 109.893 109.893 109.666 0.227 RESID 150 (G): CA 44.897 44.897 45.273 -0.376 RESID 150 (G): H 8.040 8.040 7.702 0.338 RESID 151 (K): N 119.608 119.608 123.235 -3.627 RESID 151 (K): HA 4.405 4.405 4.281 0.124 RESID 151 (K): CA 57.045 57.045 57.738 -0.693 RESID 151 (K): CB 32.269 32.269 33.222 -0.953 RESID 151 (K): H 7.525 7.525 8.194 -0.669 RESID 152 (T): N 116.317 116.317 110.751 5.566 RESID 152 (T): HA 5.532 5.532 4.841 0.691 RESID 152 (T): CA 59.953 59.953 59.676 0.277 RESID 152 (T): CB 71.108 71.108 71.419 -0.311 RESID 152 (T): H 8.823 8.823 8.323 0.500 RESID 153 (S): N 116.804 116.804 116.638 0.166 RESID 153 (S): HA 4.456 4.456 4.629 -0.173 RESID 153 (S): CA 58.712 58.712 59.693 -0.980 RESID 153 (S): CB 63.477 63.477 64.001 -0.525 RESID 153 (S): H 9.412 9.412 8.652 0.760 RESID 154 (K): N 119.068 119.068 122.415 -3.347 RESID 154 (K): HA 4.532 4.532 4.137 0.395 RESID 154 (K): CA 54.400 54.400 56.743 -2.343 RESID 154 (K): CB 38.406 38.406 33.163 5.243 RESID 154 (K): H 7.527 7.527 8.450 -0.923 RESID 155 (K): N 121.541 121.541 121.051 0.490 RESID 155 (K): HA 4.313 4.313 4.582 -0.269 RESID 155 (K): CA 56.147 56.147 55.201 0.946 RESID 155 (K): CB 31.988 31.988 32.696 -0.708 RESID 155 (K): H 8.791 8.791 8.355 0.436 RESID 156 (I): N 133.980 133.980 129.605 4.375 RESID 156 (I): HA 5.093 5.093 5.129 -0.036 RESID 156 (I): CA 59.264 59.264 60.543 -1.279 RESID 156 (I): CB 36.840 36.840 37.838 -0.998 RESID 156 (I): H 9.606 9.606 8.955 0.651 RESID 157 (T): N 116.977 116.977 121.363 -4.386 RESID 157 (T): HA 5.274 5.274 5.015 0.259 RESID 157 (T): CA 59.475 59.475 60.112 -0.637 RESID 157 (T): CB 72.475 72.475 71.683 0.792 RESID 157 (T): H 9.233 9.233 9.044 0.189 RESID 158 (I): N 121.529 121.529 121.780 -0.251 RESID 158 (I): HA 4.242 4.242 4.992 -0.750 RESID 158 (I): CA 60.868 60.868 60.365 0.503 RESID 158 (I): CB 36.790 36.790 38.970 -2.180 RESID 158 (I): H 8.580 8.580 8.782 -0.202 RESID 159 (A): N 132.313 132.313 131.870 0.443 RESID 159 (A): HA 4.124 4.124 4.400 -0.276 RESID 159 (A): CA 54.073 54.073 53.355 0.718 RESID 159 (A): CB 19.013 19.013 19.797 -0.784 RESID 159 (A): H 8.873 8.873 8.966 -0.093 RESID 160 (D): N 111.257 111.257 116.292 -5.035 RESID 160 (D): HA 4.890 4.890 4.834 0.056 RESID 160 (D): CA 52.639 52.639 52.900 -0.261 RESID 160 (D): CB 43.587 43.587 43.722 -0.135 RESID 160 (D): H 8.066 8.066 7.893 0.173 RESID 161 (C): N 115.837 115.837 118.442 -2.605 RESID 161 (C): HA 4.544 4.544 3.863 0.681 RESID 161 (C): CA 55.148 55.148 55.962 -0.814 RESID 161 (C): CB 31.137 31.137 31.086 0.051 RESID 161 (C): H 8.591 8.591 8.366 0.225 RESID 162 (G): N 103.888 103.888 108.265 -4.377 RESID 162 (G): CA 45.349 45.349 45.322 0.027 RESID 162 (G): H 6.844 6.844 7.607 -0.763 RESID 163 (Q): N 120.718 120.718 122.033 -1.315 RESID 163 (Q): HA 5.069 5.069 4.316 0.753 RESID 163 (Q): CA 54.809 54.809 56.219 -1.410 RESID 163 (Q): CB 30.590 30.590 28.339 2.251 RESID 163 (Q): H 9.066 9.066 8.595 0.471 RESID 164 (L): N 125.816 125.816 127.615 -1.799 RESID 164 (L): HA 4.607 4.607 3.926 0.681 RESID 164 (L): CA 54.739 54.739 57.005 -2.266 RESID 164 (L): CB 43.362 43.362 41.507 1.855 RESID 164 (L): H 8.593 8.593 8.898 -0.305 N HA C CA CB H RESID 3 (N): 1.952 -0.003 ----- -0.203 -2.449 0.166 RESID 4 (P): ----- 0.294 ----- -0.035 0.497 ----- RESID 5 (T): -2.238 0.549 ----- -0.831 -30.520 0.694 RESID 6 (V): -2.298 0.323 ----- 0.252 0.968 0.199 RESID 7 (F): 3.852 0.606 ----- -0.075 0.434 1.516 RESID 8 (F): -0.562 0.896 ----- -4.057 1.391 1.465 RESID 9 (D): -1.036 0.879 ----- -0.382 0.006 0.788 RESID 10 (I): -1.908 0.702 ----- -2.637 0.562 0.625 RESID 11 (A): 1.475 0.248 ----- 0.242 30.250 0.353 RESID 12 (V): -5.229 -0.267 ----- -0.664 0.690 0.092 RESID 13 (D): 2.736 0.016 ----- 0.311 -0.243 1.005 RESID 14 (G): -2.116 ----- ----- 0.092 ----- -0.127 RESID 15 (E): -0.235 0.113 ----- 0.052 -0.060 0.398 RESID 16 (P): ----- -0.569 ----- 1.640 29.574 ----- RESID 17 (L): 2.036 0.593 ----- -1.376 1.671 0.506 RESID 18 (G): -2.216 ----- ----- -0.156 ----- -0.227 RESID 19 (R): -1.269 0.750 ----- -0.206 -0.085 0.004 RESID 20 (V): 2.900 -0.057 ----- -1.567 2.017 0.649 RESID 21 (S): -0.065 0.258 ----- -0.994 -28.316 1.091 RESID 22 (F): 1.312 0.012 ----- -1.603 -1.385 0.253 RESID 23 (E): -0.142 0.183 ----- 0.040 1.145 -0.288 RESID 24 (L): -5.683 0.078 ----- -3.147 0.489 0.209 RESID 25 (F): 0.742 0.396 ----- -2.816 -0.582 -0.570 RESID 26 (A): 3.219 -0.532 ----- -0.163 0.261 0.443 RESID 27 (D): -4.471 -0.297 ----- -1.292 -2.212 0.720 RESID 28 (K): 0.896 0.106 ----- -0.684 1.243 -0.419 RESID 29 (V): -0.406 -0.694 ----- -0.504 0.489 0.155 RESID 30 (P): ----- 0.043 ----- 0.244 -0.854 ----- RESID 31 (K): 4.993 -0.107 ----- 1.097 0.351 2.787 RESID 32 (T): 9.210 -0.062 ----- -27.519 -29.765 2.728 RESID 33 (A): 0.841 -0.385 ----- 0.469 -0.162 0.836 RESID 34 (E): -1.049 0.587 ----- -1.903 28.389 -0.572 RESID 35 (N): -3.307 -0.419 ----- 0.544 1.200 -0.379 RESID 36 (F): -3.515 -0.195 ----- 0.217 0.908 -0.755 RESID 37 (R): 1.312 -0.401 ----- 0.829 -0.509 0.053 RESID 38 (A): -4.051 -0.087 ----- -0.753 -0.090 0.386 RESID 39 (L): 2.162 -0.265 ----- -0.086 -1.173 -0.049 RESID 40 (S): 4.280 0.474 ----- 0.343 -0.161 -0.090 RESID 41 (T): -3.428 0.150 ----- -1.189 -0.343 -0.221 RESID 42 (G): -0.867 ----- ----- 0.742 ----- -0.311 RESID 43 (E): -3.889 0.179 ----- -0.154 0.784 0.145 RESID 44 (K): -0.903 0.307 ----- -2.146 -1.885 1.414 RESID 45 (G): -0.363 ----- ----- -0.811 ----- -0.365 RESID 46 (F): -1.959 -0.289 ----- -2.002 0.264 -1.045 RESID 47 (G): -2.559 ----- ----- 0.488 ----- -0.894 RESID 48 (Y): -6.467 -0.350 ----- -0.634 -1.312 -0.992 RESID 49 (K): -0.970 -0.821 ----- 5.047 -0.095 0.148 RESID 50 (G): 6.807 ----- ----- -0.502 ----- 1.294 RESID 51 (S): 1.047 0.372 ----- -1.378 1.377 0.024 RESID 52 (C): -0.681 1.145 ----- -2.568 3.221 1.727 RESID 53 (F): -0.902 0.189 ----- 0.354 -0.227 -0.183 RESID 54 (H): 0.840 -0.166 ----- 2.162 1.397 -0.518 RESID 55 (R): 3.031 0.473 ----- -1.978 2.382 -0.381 RESID 56 (I): 0.044 0.188 ----- 0.815 -0.395 0.747 RESID 57 (I): 1.508 0.479 ----- 0.024 0.275 -0.025 RESID 58 (P): ----- -0.270 ----- -0.227 1.832 ----- RESID 59 (G): 1.458 ----- ----- -0.354 ----- 1.343 RESID 60 (F): -1.873 0.261 ----- -2.030 -3.209 0.073 RESID 61 (M): 0.044 0.308 ----- -0.650 1.066 0.173 RESID 62 (C): -4.774 -0.017 ----- 0.022 29.725 0.146 RESID 63 (Q): 6.704 0.871 ----- -1.289 -1.504 1.302 RESID 64 (G): 1.190 ----- ----- -0.828 ----- -0.171 RESID 65 (G): -4.670 ----- ----- 1.407 ----- 1.602 RESID 66 (D): 3.530 -0.223 ----- -1.744 -3.458 2.327 RESID 67 (F): -6.213 -0.039 ----- -0.242 1.902 -1.116 RESID 68 (T): -4.460 0.197 ----- -1.194 -1.856 -0.610 RESID 69 (R): 3.108 -0.109 ----- -0.661 29.566 1.064 RESID 70 (H): -6.383 -0.412 ----- 1.198 28.905 -1.888 RESID 71 (N): -7.272 -0.206 ----- -1.536 -0.831 -0.881 RESID 72 (G): 1.544 ----- ----- -0.688 ----- 1.315 RESID 73 (T): -3.412 0.121 ----- 0.445 -29.020 0.282 RESID 74 (G): 2.138 ----- ----- -0.567 ----- 0.834 RESID 75 (G): 1.574 ----- ----- -1.182 ----- 0.368 RESID 76 (K): -5.033 0.029 ----- -0.155 -0.686 -1.065 RESID 77 (S): -4.692 0.317 ----- -0.358 -22.981 ----- RESID 78 (I): -4.795 0.420 ----- 0.944 1.228 0.927 RESID 79 (Y): 1.770 0.111 ----- -1.231 -0.423 0.261 RESID 80 (G): -2.910 ----- ----- -1.147 ----- -0.744 RESID 81 (E): 2.962 -0.153 ----- 1.698 0.223 0.161 RESID 82 (K): ----- 0.496 ----- -1.512 1.579 0.314 RESID 83 (F): 1.301 0.105 ----- -0.315 0.387 1.172 RESID 84 (E): 0.817 -0.288 ----- 0.016 -0.779 0.741 RESID 85 (D): -0.800 -0.315 ----- 0.545 -0.643 0.276 RESID 86 (E): 11.580 -0.513 ----- 3.252 0.152 0.731 RESID 87 (N): -7.385 0.228 ----- 0.375 0.834 -0.490 RESID 88 (F): -2.264 0.983 ----- -0.538 -0.037 0.335 RESID 89 (I): -1.705 -0.172 ----- 0.715 1.199 0.332 RESID 90 (L): -3.050 0.086 ----- 0.902 1.259 -0.139 RESID 91 (K): -2.369 0.555 ----- -1.500 1.009 0.161 RESID 92 (H): 2.982 0.024 ----- 1.107 -1.649 2.732 RESID 93 (T): -2.996 -0.419 ----- 1.953 0.209 -0.580 RESID 94 (G): -3.266 ----- ----- 0.978 ----- -0.087 RESID 95 (P): ----- -0.694 ----- -0.119 29.479 ----- RESID 96 (G): 1.473 ----- ----- -0.828 ----- 0.359 RESID 97 (I): 1.079 -0.378 ----- 0.333 -1.305 -0.621 RESID 98 (L): 1.083 0.258 ----- -0.299 -0.475 -0.153 RESID 99 (S): 3.196 0.437 ----- -2.164 0.104 -0.121 RESID 100 (M): 3.098 0.818 ----- 0.474 -4.289 0.348 RESID 101 (A): 0.054 0.249 ----- -0.185 -0.128 -0.192 RESID 102 (N): -6.561 -0.105 ----- 0.600 0.244 -0.093 RESID 103 (A): 1.458 0.621 ----- -3.957 -0.186 0.086 RESID 104 (G): 4.414 ----- ----- -1.468 ----- -0.307 RESID 105 (P): ----- -0.091 ----- 1.517 1.368 ----- RESID 106 (N): -0.953 -0.372 ----- -0.235 1.197 -0.545 RESID 107 (T): 3.593 0.013 ----- -0.432 -31.379 2.843 RESID 108 (N): -1.045 -0.550 ----- 2.234 0.359 0.116 RESID 109 (G): 1.584 ----- ----- 1.421 ----- 0.675 RESID 110 (S): 1.607 0.025 ----- -0.618 1.151 0.212 RESID 111 (Q): 1.639 0.634 ----- 3.419 3.461 0.166 RESID 112 (F): -2.346 1.816 ----- -2.478 3.412 0.369 RESID 113 (F): 2.891 1.001 ----- -0.368 4.175 1.212 RESID 114 (I): -3.283 0.818 ----- -2.964 2.351 0.142 RESID 115 (C): -3.692 0.382 ----- 1.721 30.733 1.138 RESID 116 (T): -4.153 -0.023 ----- -0.770 -1.676 0.754 RESID 117 (A): -0.452 0.035 ----- -1.504 2.179 0.486 RESID 118 (K): -5.125 -0.084 ----- 0.349 0.225 0.344 RESID 119 (T): -1.184 1.637 ----- -1.506 ----- -0.873 RESID 120 (E): 1.147 0.469 ----- 0.924 ----- 2.074 RESID 121 (W): 1.608 0.242 ----- 1.363 -1.421 0.021 RESID 122 (L): 1.738 0.003 ----- -1.154 -3.378 0.355 RESID 123 (D): 5.766 0.652 ----- 0.557 -1.991 -0.263 RESID 124 (G): 3.147 ----- ----- -0.471 ----- 1.216 RESID 125 (K): -2.005 0.017 ----- -0.474 2.424 -0.453 RESID 126 (H): 5.464 -0.129 ----- -0.287 ----- -0.079 RESID 127 (V): 3.238 -0.091 ----- 2.259 0.336 -0.241 RESID 128 (V): 5.267 -0.446 ----- ----- -1.331 0.683 RESID 129 (F): -3.709 0.279 ----- -0.450 2.712 -0.032 RESID 130 (G): 2.859 ----- ----- 0.916 ----- -0.242 RESID 131 (K): -1.837 0.496 ----- -1.093 0.265 -0.036 RESID 132 (V): -2.011 0.164 ----- -0.911 1.767 0.348 RESID 133 (K): 2.904 0.249 ----- -0.302 0.490 0.721 RESID 134 (E): 1.512 0.198 ----- -0.510 0.401 -0.082 RESID 135 (G): -1.559 ----- ----- 0.650 ----- -0.008 RESID 136 (M): 3.380 0.364 ----- -0.188 -1.738 0.247 RESID 137 (N): -3.327 0.004 ----- 0.189 -1.656 0.324 RESID 138 (I): 4.263 -0.182 ----- -2.389 -2.333 -0.705 RESID 139 (V): 2.180 0.084 ----- -0.020 0.239 -0.462 RESID 140 (E): -2.302 -0.146 ----- 0.201 -0.103 0.720 RESID 141 (A): -1.742 -0.052 ----- -0.141 -0.425 -0.212 RESID 142 (M): -0.398 -0.318 ----- 0.336 1.239 0.295 RESID 143 (E): -1.220 -0.368 ----- 0.521 1.785 -0.099 RESID 144 (R): -5.314 -0.150 ----- -0.469 -0.032 -0.345 RESID 145 (F): -1.714 0.038 ----- 0.295 -0.325 -0.314 RESID 146 (G): -2.122 ----- ----- 0.736 ----- 0.162 RESID 147 (S): -4.790 0.082 ----- 1.833 ----- -0.085 RESID 148 (R): -6.574 -0.114 ----- 2.748 2.043 -0.040 RESID 149 (N): -6.400 0.166 ----- -1.175 -1.574 -0.636 RESID 150 (G): 0.227 ----- ----- -0.376 ----- 0.338 RESID 151 (K): -3.627 0.124 ----- -0.693 -0.953 -0.669 RESID 152 (T): 5.566 0.691 ----- 0.277 -0.311 0.500 RESID 153 (S): 0.166 -0.173 ----- -0.980 -0.525 0.760 RESID 154 (K): -3.347 0.395 ----- -2.343 5.243 -0.923 RESID 155 (K): 0.490 -0.269 ----- 0.946 -0.708 0.436 RESID 156 (I): 4.375 -0.036 ----- -1.279 -0.998 0.651 RESID 157 (T): -4.386 0.259 ----- -0.637 0.792 0.189 RESID 158 (I): -0.251 -0.750 ----- 0.503 -2.180 -0.202 RESID 159 (A): 0.443 -0.276 ----- 0.718 -0.784 -0.093 RESID 160 (D): -5.035 0.056 ----- -0.261 -0.135 0.173 RESID 161 (C): -2.605 0.681 ----- -0.814 0.051 0.225 RESID 162 (G): -4.377 ----- ----- 0.027 ----- -0.763 RESID 163 (Q): -1.315 0.753 ----- -1.410 2.251 0.471 RESID 164 (L): -1.799 0.681 ----- -2.266 1.855 -0.305 DATA CS_STAT_INFO N RMS: 3.420 ppm Count: 155 Average Difference: 0.418 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 186 Average Difference: -0.115 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.542 ppm Count: 162 Average Difference: 0.426 +/- 2.514 ppm DATA CS_STAT_INFO CB RMS: 9.498 ppm Count: 136 Average Difference: -0.628 +/- 9.512 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 155 Average Difference: -0.235 +/- 0.777 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.244 -0.068 RESID 2 (V): CA 61.492 61.492 63.036 -1.544 RESID 2 (V): CB 33.126 33.126 32.090 1.036 RESID 3 (N): N 126.515 126.515 118.518 7.997 RESID 3 (N): HA 5.137 5.137 4.524 0.613 RESID 3 (N): CA 51.008 51.008 53.783 -2.775 RESID 3 (N): CB 37.799 37.799 38.447 -0.647 RESID 3 (N): H 8.600 8.600 8.107 0.493 RESID 4 (P): HA 4.753 4.753 4.448 0.305 RESID 4 (P): CA 62.669 62.669 63.141 -0.472 RESID 4 (P): CB 33.138 33.138 32.514 0.624 RESID 5 (T): N 114.826 114.826 116.729 -1.903 RESID 5 (T): HA 5.716 5.716 5.136 0.580 RESID 5 (T): CA 60.698 60.698 61.395 -0.697 RESID 5 (T): CB 41.142 41.142 72.069 -30.927 RESID 5 (T): H 8.771 8.771 8.211 0.560 RESID 6 (V): N 120.113 120.113 123.014 -2.901 RESID 6 (V): HA 5.339 5.339 5.479 -0.140 RESID 6 (V): CA 58.797 58.797 59.373 -0.576 RESID 6 (V): CB 36.135 36.135 35.452 0.683 RESID 6 (V): H 8.741 8.741 8.617 0.124 RESID 7 (F): N 118.968 118.968 122.600 -3.632 RESID 7 (F): HA 5.895 5.895 5.151 0.744 RESID 7 (F): CA 55.688 55.688 54.982 0.706 RESID 7 (F): CB 43.043 43.043 41.589 1.454 RESID 7 (F): H 8.954 8.954 8.369 0.585 RESID 8 (F): N 116.774 116.774 120.742 -3.968 RESID 8 (F): HA 5.317 5.317 4.884 0.433 RESID 8 (F): CA 53.423 53.423 57.219 -3.796 RESID 8 (F): CB 42.870 42.870 41.350 1.520 RESID 8 (F): H 9.540 9.540 8.744 0.796 RESID 9 (D): N 123.959 123.959 124.943 -0.984 RESID 9 (D): HA 5.533 5.533 4.656 0.877 RESID 9 (D): CA 54.765 54.765 55.578 -0.813 RESID 9 (D): CB 41.313 41.313 41.578 -0.265 RESID 9 (D): H 9.266 9.266 9.099 0.167 RESID 10 (I): N 124.122 124.122 125.353 -1.231 RESID 10 (I): HA 5.172 5.172 4.596 0.576 RESID 10 (I): CA 58.159 58.159 60.230 -2.071 RESID 10 (I): CB 37.703 37.703 37.486 0.216 RESID 10 (I): H 9.030 9.030 7.922 1.108 RESID 11 (A): N 132.244 132.244 130.954 1.290 RESID 11 (A): HA 5.165 5.165 4.872 0.293 RESID 11 (A): CA 50.664 50.664 50.384 0.280 RESID 11 (A): CB 52.561 52.561 22.971 29.590 RESID 11 (A): H 9.603 9.603 9.329 0.274 RESID 12 (V): N 118.199 118.199 121.748 -3.549 RESID 12 (V): HA 4.511 4.511 4.900 -0.389 RESID 12 (V): CA 60.426 60.426 60.339 0.087 RESID 12 (V): CB 33.181 33.181 32.109 1.072 RESID 12 (V): H 8.943 8.943 8.803 0.140 RESID 13 (D): N 130.748 130.748 128.420 2.328 RESID 13 (D): HA 4.320 4.320 4.308 0.012 RESID 13 (D): CA 55.826 55.826 55.606 0.220 RESID 13 (D): CB 39.835 39.835 40.161 -0.327 RESID 13 (D): H 9.846 9.846 8.881 0.965 RESID 14 (G): N 101.493 101.493 103.817 -2.324 RESID 14 (G): CA 45.082 45.082 44.993 0.089 RESID 14 (G): H 8.558 8.558 8.667 -0.109 RESID 15 (E): N 123.014 123.014 123.478 -0.464 RESID 15 (E): HA 4.836 4.836 4.715 0.121 RESID 15 (E): CA 52.753 52.753 52.758 -0.005 RESID 15 (E): CB 30.236 30.236 30.279 -0.043 RESID 15 (E): H 8.046 8.046 7.647 0.399 RESID 16 (P): HA 4.176 4.176 4.672 -0.496 RESID 16 (P): CA 64.546 64.546 62.947 1.599 RESID 16 (P): CB 62.111 62.111 32.504 29.607 RESID 17 (L): N 125.784 125.784 123.714 2.070 RESID 17 (L): HA 4.687 4.687 4.095 0.592 RESID 17 (L): CA 55.348 55.348 56.647 -1.299 RESID 17 (L): CB 44.157 44.157 42.528 1.629 RESID 17 (L): H 9.189 9.189 8.818 0.371 RESID 18 (G): N 102.200 102.200 104.556 -2.356 RESID 18 (G): CA 44.969 44.969 45.015 -0.046 RESID 18 (G): H 7.256 7.256 7.411 -0.155 RESID 19 (R): N 120.995 120.995 122.594 -1.599 RESID 19 (R): HA 5.622 5.622 4.712 0.910 RESID 19 (R): CA 55.015 55.015 55.119 -0.104 RESID 19 (R): CB 33.340 33.340 32.621 0.719 RESID 19 (R): H 8.320 8.320 8.354 -0.034 RESID 20 (V): N 126.616 126.616 124.223 2.393 RESID 20 (V): HA 4.603 4.603 4.738 -0.135 RESID 20 (V): CA 59.941 59.941 61.656 -1.715 RESID 20 (V): CB 34.883 34.883 33.224 1.659 RESID 20 (V): H 9.364 9.364 8.667 0.697 RESID 21 (S): N 120.061 120.061 120.474 -0.413 RESID 21 (S): HA 5.515 5.515 5.312 0.203 RESID 21 (S): CA 55.317 55.317 55.642 -0.325 RESID 21 (S): CB 36.773 36.773 65.781 -29.008 RESID 21 (S): H 8.768 8.768 7.889 0.879 RESID 22 (F): N 118.878 118.878 117.278 1.600 RESID 22 (F): HA 5.237 5.237 5.324 -0.087 RESID 22 (F): CA 55.688 55.688 56.813 -1.125 RESID 22 (F): CB 42.574 42.574 43.459 -0.885 RESID 22 (F): H 9.508 9.508 9.207 0.301 RESID 23 (E): N 122.926 122.926 122.940 -0.014 RESID 23 (E): HA 4.749 4.749 4.689 0.060 RESID 23 (E): CA 54.949 54.949 54.673 0.276 RESID 23 (E): CB 31.629 31.629 30.793 0.836 RESID 23 (E): H 8.740 8.740 9.007 -0.267 RESID 24 (L): N 122.262 122.262 128.043 -5.781 RESID 24 (L): HA 4.697 4.697 4.466 0.231 RESID 24 (L): CA 51.551 51.551 54.442 -2.891 RESID 24 (L): CB 43.120 43.120 42.582 0.538 RESID 24 (L): H 8.185 8.185 8.052 0.133 RESID 25 (F): N 124.423 124.423 123.682 0.741 RESID 25 (F): HA 5.108 5.108 4.622 0.486 RESID 25 (F): CA 54.290 54.290 57.520 -3.230 RESID 25 (F): CB 35.961 35.961 36.417 -0.456 RESID 25 (F): H 8.815 8.815 9.336 -0.521 RESID 26 (A): N 128.683 128.683 125.559 3.124 RESID 26 (A): HA 3.771 3.771 4.301 -0.530 RESID 26 (A): CA 54.286 54.286 54.413 -0.127 RESID 26 (A): CB 18.625 18.625 18.364 0.261 RESID 26 (A): H 8.433 8.433 8.364 0.069 RESID 27 (D): N 114.069 114.069 118.528 -4.459 RESID 27 (D): HA 4.243 4.243 4.538 -0.295 RESID 27 (D): CA 55.328 55.328 56.574 -1.246 RESID 27 (D): CB 38.855 38.855 41.130 -2.275 RESID 27 (D): H 9.052 9.052 8.531 0.521 RESID 28 (K): N 117.763 117.763 117.343 0.420 RESID 28 (K): HA 4.571 4.571 4.420 0.151 RESID 28 (K): CA 56.232 56.232 57.052 -0.820 RESID 28 (K): CB 35.922 35.922 34.324 1.598 RESID 28 (K): H 7.545 7.545 7.876 -0.331 RESID 29 (V): N 114.212 114.212 114.562 -0.350 RESID 29 (V): HA 4.451 4.451 4.647 -0.196 RESID 29 (V): CA 58.089 58.089 58.984 -0.895 RESID 29 (V): CB 31.745 31.745 31.483 0.262 RESID 29 (V): H 8.368 8.368 8.317 0.051 RESID 30 (P): HA 4.395 4.395 4.338 0.057 RESID 30 (P): CA 66.083 66.083 65.838 0.244 RESID 30 (P): CB 31.304 31.304 32.203 -0.899 RESID 31 (K): N 123.500 123.500 118.646 4.854 RESID 31 (K): HA 4.007 4.007 4.023 -0.016 RESID 31 (K): CA 60.356 60.356 59.364 0.992 RESID 31 (K): CB 32.279 32.279 31.636 0.643 RESID 31 (K): H 10.663 10.663 8.721 1.942 RESID 32 (T): N 123.707 123.707 112.718 10.989 RESID 32 (T): HA 3.988 3.988 3.973 0.015 RESID 32 (T): CA 37.678 37.678 65.772 -28.094 RESID 32 (T): CB 38.883 38.883 68.044 -29.161 RESID 32 (T): H 10.283 10.283 7.712 2.571 RESID 33 (A): N 125.366 125.366 124.911 0.455 RESID 33 (A): HA 4.037 4.037 4.471 -0.434 RESID 33 (A): CA 55.867 55.867 55.251 0.616 RESID 33 (A): CB 18.235 18.235 18.456 -0.221 RESID 33 (A): H 9.281 9.281 8.423 0.858 RESID 34 (E): N 117.040 117.040 118.659 -1.619 RESID 34 (E): HA 4.509 4.509 3.875 0.634 RESID 34 (E): CA 57.886 57.886 60.065 -2.179 RESID 34 (E): CB 57.903 57.903 29.425 28.478 RESID 34 (E): H 8.027 8.027 8.638 -0.611 RESID 35 (N): N 115.398 115.398 117.112 -1.714 RESID 35 (N): HA 4.054 4.054 4.341 -0.287 RESID 35 (N): CA 56.631 56.631 56.350 0.281 RESID 35 (N): CB 39.465 39.465 38.215 1.250 RESID 35 (N): H 7.139 7.139 7.756 -0.617 RESID 36 (F): N 117.607 117.607 121.626 -4.019 RESID 36 (F): HA 4.109 4.109 4.421 -0.312 RESID 36 (F): CA 61.391 61.391 59.828 1.563 RESID 36 (F): CB 40.013 40.013 39.167 0.846 RESID 36 (F): H 7.012 7.012 7.743 -0.731 RESID 37 (R): N 120.804 120.804 119.837 0.967 RESID 37 (R): HA 3.632 3.632 3.868 -0.236 RESID 37 (R): CA 60.381 60.381 59.560 0.821 RESID 37 (R): CB 29.860 29.860 30.175 -0.316 RESID 37 (R): H 8.935 8.935 9.006 -0.071 RESID 38 (A): N 118.869 118.869 122.225 -3.356 RESID 38 (A): HA 4.069 4.069 4.255 -0.186 RESID 38 (A): CA 54.340 54.340 55.020 -0.680 RESID 38 (A): CB 18.235 18.235 18.251 -0.016 RESID 38 (A): H 8.687 8.687 8.213 0.474 RESID 39 (L): N 120.488 120.488 118.711 1.777 RESID 39 (L): HA 3.744 3.744 3.978 -0.234 RESID 39 (L): CA 57.115 57.115 57.454 -0.339 RESID 39 (L): CB 41.026 41.026 41.938 -0.912 RESID 39 (L): H 8.173 8.173 7.487 0.686 RESID 40 (S): N 118.952 118.952 115.468 3.484 RESID 40 (S): HA 4.444 4.444 3.927 0.517 RESID 40 (S): CA 62.334 62.334 61.741 0.593 RESID 40 (S): CB 62.884 62.884 62.567 0.317 RESID 40 (S): H 7.900 7.900 8.325 -0.425 RESID 41 (T): N 108.208 108.208 112.067 -3.859 RESID 41 (T): HA 4.288 4.288 4.058 0.230 RESID 41 (T): CA 62.810 62.810 64.390 -1.580 RESID 41 (T): CB 69.221 69.221 69.488 -0.267 RESID 41 (T): H 7.974 7.974 8.144 -0.170 RESID 42 (G): N 108.122 108.122 109.079 -0.957 RESID 42 (G): CA 45.757 45.757 45.000 0.757 RESID 42 (G): H 7.582 7.582 7.985 -0.403 RESID 43 (E): N 118.454 118.454 122.018 -3.564 RESID 43 (E): HA 4.120 4.120 3.892 0.228 RESID 43 (E): CA 58.357 58.357 58.517 -0.160 RESID 43 (E): CB 29.942 29.942 29.107 0.835 RESID 43 (E): H 8.009 8.009 7.834 0.175 RESID 44 (K): N 118.055 118.055 119.051 -0.996 RESID 44 (K): HA 4.281 4.281 3.979 0.302 RESID 44 (K): CA 54.120 54.120 57.125 -3.005 RESID 44 (K): CB 30.296 30.296 32.458 -2.162 RESID 44 (K): H 9.102 9.102 7.563 1.539 RESID 45 (G): N 105.305 105.305 105.152 0.153 RESID 45 (G): CA 44.531 44.531 45.116 -0.585 RESID 45 (G): H 7.939 7.939 8.325 -0.386 RESID 46 (F): N 113.461 113.461 115.923 -2.462 RESID 46 (F): HA 4.624 4.624 4.913 -0.289 RESID 46 (F): CA 53.881 53.881 55.666 -1.785 RESID 46 (F): CB 39.468 39.468 39.136 0.332 RESID 46 (F): H 6.413 6.413 7.546 -1.133 RESID 47 (G): N 104.416 104.416 108.204 -3.788 RESID 47 (G): CA 45.458 45.458 45.183 0.275 RESID 47 (G): H 7.686 7.686 8.698 -1.012 RESID 48 (Y): N 113.530 113.530 119.083 -5.553 RESID 48 (Y): HA 4.208 4.208 4.448 -0.240 RESID 48 (Y): CA 57.039 57.039 57.833 -0.794 RESID 48 (Y): CB 38.419 38.419 39.715 -1.296 RESID 48 (Y): H 6.887 6.887 7.896 -1.009 RESID 49 (K): N 124.631 124.631 126.088 -1.457 RESID 49 (K): HA 3.595 3.595 4.404 -0.809 RESID 49 (K): CA 60.882 60.882 55.620 5.262 RESID 49 (K): CB 31.168 31.168 30.858 0.310 RESID 49 (K): H 8.474 8.474 8.378 0.096 RESID 50 (G): N 117.591 117.591 109.642 7.949 RESID 50 (G): CA 45.041 45.041 45.690 -0.649 RESID 50 (G): H 9.482 9.482 8.269 1.213 RESID 51 (S): N 116.156 116.156 115.957 0.199 RESID 51 (S): HA 4.658 4.658 4.251 0.407 RESID 51 (S): CA 58.682 58.682 59.925 -1.243 RESID 51 (S): CB 64.607 64.607 63.011 1.596 RESID 51 (S): H 8.397 8.397 8.584 -0.187 RESID 52 (C): N 114.800 114.800 117.937 -3.137 RESID 52 (C): HA 5.895 5.895 4.864 1.031 RESID 52 (C): CA 55.965 55.965 59.176 -3.211 RESID 52 (C): CB 31.719 31.719 30.473 1.246 RESID 52 (C): H 9.858 9.858 8.194 1.664 RESID 53 (F): N 122.839 122.839 124.995 -2.156 RESID 53 (F): HA 4.853 4.853 4.831 0.022 RESID 53 (F): CA 58.083 58.083 57.874 0.209 RESID 53 (F): CB 38.728 38.728 38.998 -0.270 RESID 53 (F): H 8.702 8.702 8.980 -0.278 RESID 54 (H): N 119.944 119.944 122.553 -2.609 RESID 54 (H): HA 4.706 4.706 4.819 -0.113 RESID 54 (H): CA 56.985 56.985 55.325 1.661 RESID 54 (H): CB 31.344 31.344 30.930 0.414 RESID 54 (H): H 7.623 7.623 8.756 -1.133 RESID 55 (R): N 122.758 122.758 120.323 2.435 RESID 55 (R): HA 5.099 5.099 4.639 0.460 RESID 55 (R): CA 54.703 54.703 56.497 -1.794 RESID 55 (R): CB 33.771 33.771 31.747 2.024 RESID 55 (R): H 7.031 7.031 7.684 -0.653 RESID 56 (I): N 126.170 126.170 125.978 0.192 RESID 56 (I): HA 4.589 4.589 4.482 0.107 RESID 56 (I): CA 61.451 61.451 60.530 0.921 RESID 56 (I): CB 41.632 41.632 41.919 -0.287 RESID 56 (I): H 9.166 9.166 8.821 0.345 RESID 57 (I): N 127.731 127.731 127.076 0.655 RESID 57 (I): HA 5.197 5.197 4.651 0.546 RESID 57 (I): CA 57.614 57.614 57.825 -0.211 RESID 57 (I): CB 40.015 40.015 39.485 0.530 RESID 57 (I): H 8.718 8.718 8.142 0.576 RESID 58 (P): HA 4.324 4.324 4.531 -0.207 RESID 58 (P): CA 62.949 62.949 63.389 -0.439 RESID 58 (P): CB 31.911 31.911 29.990 1.921 RESID 59 (G): N 113.877 113.877 109.701 4.176 RESID 59 (G): CA 45.178 45.178 45.701 -0.523 RESID 59 (G): H 9.679 9.679 8.521 1.158 RESID 60 (F): N 118.955 118.955 122.794 -3.839 RESID 60 (F): HA 5.093 5.093 4.906 0.187 RESID 60 (F): CA 56.745 56.745 58.304 -1.559 RESID 60 (F): CB 39.693 39.693 43.039 -3.346 RESID 60 (F): H 8.095 8.095 7.858 0.237 RESID 61 (M): N 110.963 110.963 111.172 -0.209 RESID 61 (M): HA 5.311 5.311 5.073 0.238 RESID 61 (M): CA 54.802 54.802 55.271 -0.469 RESID 61 (M): CB 34.892 34.892 34.178 0.714 RESID 61 (M): H 8.088 8.088 7.770 0.318 RESID 62 (C): N 114.627 114.627 120.543 -5.916 RESID 62 (C): HA 4.873 4.873 4.903 -0.030 RESID 62 (C): CA 57.335 57.335 57.153 0.182 RESID 62 (C): CB 60.060 60.060 29.597 30.463 RESID 62 (C): H 8.474 8.474 8.454 0.020 RESID 63 (Q): N 126.463 126.463 118.533 7.930 RESID 63 (Q): HA 5.376 5.376 4.880 0.496 RESID 63 (Q): CA 54.524 54.524 55.755 -1.231 RESID 63 (Q): CB 30.400 30.400 31.848 -1.448 RESID 63 (Q): H 9.651 9.651 8.437 1.214 RESID 64 (G): N 110.531 110.531 109.228 1.303 RESID 64 (G): CA 44.400 44.400 44.963 -0.563 RESID 64 (G): H 7.352 7.352 7.890 -0.538 RESID 65 (G): N 105.572 105.572 108.030 -2.458 RESID 65 (G): CA 46.425 46.425 45.536 0.889 RESID 65 (G): H 9.292 9.292 8.215 1.077 RESID 66 (D): N 123.656 123.656 123.689 -0.033 RESID 66 (D): HA 4.290 4.290 4.715 -0.425 RESID 66 (D): CA 51.505 51.505 53.179 -1.674 RESID 66 (D): CB 38.702 38.702 41.599 -2.897 RESID 66 (D): H 9.910 9.910 8.178 1.732 RESID 67 (F): N 115.914 115.914 120.401 -4.487 RESID 67 (F): HA 4.597 4.597 3.739 0.858 RESID 67 (F): CA 55.784 55.784 59.606 -3.822 RESID 67 (F): CB 39.357 39.357 39.223 0.134 RESID 67 (F): H 6.624 6.624 8.205 -1.581 RESID 68 (T): N 108.853 108.853 112.040 -3.187 RESID 68 (T): HA 4.638 4.638 4.383 0.255 RESID 68 (T): CA 61.621 61.621 61.279 0.342 RESID 68 (T): CB 68.789 68.789 68.811 -0.022 RESID 68 (T): H 7.320 7.320 7.896 -0.576 RESID 69 (R): N 121.780 121.780 123.067 -1.287 RESID 69 (R): HA 4.362 4.362 4.323 0.039 RESID 69 (R): CA 55.028 55.028 56.192 -1.164 RESID 69 (R): CB 61.533 61.533 31.287 30.247 RESID 69 (R): H 8.655 8.655 7.912 0.743 RESID 70 (H): N 112.009 112.009 115.480 -3.471 RESID 70 (H): HA 4.398 4.398 4.268 0.130 RESID 70 (H): CA 57.135 57.135 56.366 0.769 RESID 70 (H): CB 58.434 58.434 27.579 30.855 RESID 70 (H): H 6.838 6.838 8.442 -1.604 RESID 71 (N): N 112.340 112.340 116.590 -4.250 RESID 71 (N): HA 4.595 4.595 4.790 -0.195 RESID 71 (N): CA 52.160 52.160 54.122 -1.962 RESID 71 (N): CB 38.707 38.707 40.279 -1.573 RESID 71 (N): H 7.519 7.519 8.277 -0.758 RESID 72 (G): N 110.239 110.239 109.285 0.954 RESID 72 (G): CA 44.573 44.573 45.159 -0.586 RESID 72 (G): H 9.619 9.619 8.496 1.123 RESID 73 (T): N 111.802 111.802 111.535 0.267 RESID 73 (T): HA 4.487 4.487 4.592 -0.105 RESID 73 (T): CA 62.070 62.070 60.185 1.885 RESID 73 (T): CB 40.762 40.762 69.564 -28.802 RESID 73 (T): H 7.930 7.930 7.930 -0.000 RESID 74 (G): N 113.668 113.668 108.955 4.713 RESID 74 (G): CA 44.908 44.908 44.399 0.509 RESID 74 (G): H 8.669 8.669 7.581 1.088 RESID 75 (G): N 108.813 108.813 105.231 3.582 RESID 75 (G): CA 43.037 43.037 44.119 -1.082 RESID 75 (G): H 8.066 8.066 7.910 0.156 RESID 76 (K): N 115.526 115.526 120.684 -5.158 RESID 76 (K): HA 4.585 4.585 4.407 0.178 RESID 76 (K): CA 55.707 55.707 54.230 1.477 RESID 76 (K): CB 34.515 34.515 35.291 -0.776 RESID 76 (K): H 6.981 6.981 6.527 0.454 RESID 77 (S): N 114.105 114.105 114.144 -0.039 RESID 77 (S): HA 5.185 5.185 4.845 0.340 RESID 77 (S): CA 56.816 56.816 56.733 0.083 RESID 77 (S): CB 38.963 38.963 66.057 -27.094 RESID 78 (I): N 110.963 110.963 121.866 -10.903 RESID 78 (I): HA 4.170 4.170 3.769 0.401 RESID 78 (I): CA 63.517 63.517 64.132 -0.615 RESID 78 (I): CB 37.308 37.308 37.462 -0.154 RESID 78 (I): H 8.557 8.557 9.297 -0.740 RESID 79 (Y): N 120.472 120.472 119.075 1.397 RESID 79 (Y): HA 4.667 4.667 4.313 0.354 RESID 79 (Y): CA 56.147 56.147 59.808 -3.661 RESID 79 (Y): CB 38.725 38.725 38.852 -0.127 RESID 79 (Y): H 8.007 8.007 7.844 0.163 RESID 80 (G): N 106.402 106.402 105.338 1.064 RESID 80 (G): CA 43.748 43.748 45.267 -1.519 RESID 80 (G): H 7.115 7.115 7.465 -0.350 RESID 81 (E): N 122.838 122.838 119.823 3.015 RESID 81 (E): HA 3.946 3.946 4.177 -0.231 RESID 81 (E): CA 60.138 60.138 58.660 1.478 RESID 81 (E): CB 30.108 30.108 30.032 0.076 RESID 81 (E): H 8.878 8.878 8.541 0.337 RESID 82 (K): HA 5.525 5.525 4.896 0.629 RESID 82 (K): CA 53.775 53.775 55.623 -1.848 RESID 82 (K): CB 36.311 36.311 34.057 2.254 RESID 82 (K): H 7.799 7.799 7.555 0.244 RESID 83 (F): N 116.432 116.432 115.639 0.793 RESID 83 (F): HA 4.945 4.945 4.884 0.061 RESID 83 (F): CA 55.737 55.737 55.664 0.073 RESID 83 (F): CB 41.294 41.294 41.051 0.243 RESID 83 (F): H 9.147 9.147 8.089 1.058 RESID 84 (E): N 119.352 119.352 118.125 1.227 RESID 84 (E): HA 3.802 3.802 4.116 -0.314 RESID 84 (E): CA 56.197 56.197 55.967 0.230 RESID 84 (E): CB 29.105 29.105 30.001 -0.896 RESID 84 (E): H 9.252 9.252 8.402 0.850 RESID 85 (D): N 118.583 118.583 122.355 -3.772 RESID 85 (D): HA 4.226 4.226 4.411 -0.185 RESID 85 (D): CA 53.974 53.974 54.747 -0.773 RESID 85 (D): CB 40.785 40.785 42.267 -1.482 RESID 85 (D): H 8.593 8.593 8.293 0.300 RESID 86 (E): N 131.488 131.488 125.241 6.247 RESID 86 (E): HA 3.795 3.795 4.292 -0.497 RESID 86 (E): CA 60.273 60.273 57.388 2.885 RESID 86 (E): CB 31.639 31.639 31.008 0.631 RESID 86 (E): H 9.461 9.461 8.667 0.794 RESID 87 (N): N 106.549 106.549 112.619 -6.070 RESID 87 (N): HA 4.130 4.130 3.906 0.224 RESID 87 (N): CA 52.589 52.589 51.992 0.597 RESID 87 (N): CB 39.349 39.349 39.632 -0.283 RESID 87 (N): H 7.044 7.044 7.718 -0.674 RESID 88 (F): N 112.731 112.731 113.708 -0.977 RESID 88 (F): HA 5.927 5.927 4.960 0.967 RESID 88 (F): CA 55.688 55.688 55.662 0.026 RESID 88 (F): CB 38.820 38.820 38.855 -0.035 RESID 88 (F): H 8.319 8.319 7.906 0.413 RESID 89 (I): N 119.556 119.556 120.247 -0.691 RESID 89 (I): HA 3.652 3.652 3.858 -0.206 RESID 89 (I): CA 64.887 64.887 63.864 1.023 RESID 89 (I): CB 38.939 38.939 37.721 1.218 RESID 89 (I): H 8.302 8.302 7.828 0.474 RESID 90 (L): N 116.951 116.951 121.078 -4.127 RESID 90 (L): HA 4.456 4.456 4.252 0.204 RESID 90 (L): CA 54.185 54.185 53.774 0.411 RESID 90 (L): CB 41.910 41.910 41.292 0.618 RESID 90 (L): H 7.746 7.746 7.845 -0.099 RESID 91 (K): N 118.722 118.722 122.887 -4.165 RESID 91 (K): HA 4.628 4.628 4.254 0.374 RESID 91 (K): CA 54.315 54.315 55.097 -0.782 RESID 91 (K): CB 34.550 34.550 33.499 1.051 RESID 91 (K): H 8.057 8.057 8.085 -0.028 RESID 92 (H): N 122.221 122.221 121.140 1.081 RESID 92 (H): HA 4.342 4.342 4.313 0.029 RESID 92 (H): CA 56.756 56.756 57.044 -0.288 RESID 92 (H): CB 25.895 25.895 28.257 -2.362 RESID 92 (H): H 10.706 10.706 8.341 2.365 RESID 93 (T): N 110.178 110.178 114.083 -3.905 RESID 93 (T): HA 4.004 4.004 4.446 -0.442 RESID 93 (T): CA 63.018 63.018 61.023 1.995 RESID 93 (T): CB 69.341 69.341 69.652 -0.311 RESID 93 (T): H 7.261 7.261 7.731 -0.470 RESID 94 (G): N 106.990 106.990 109.116 -2.126 RESID 94 (G): CA 45.454 45.454 44.249 1.205 RESID 94 (G): H 7.489 7.489 7.462 0.027 RESID 95 (P): HA 3.804 3.804 4.648 -0.844 RESID 95 (P): CA 62.539 62.539 62.729 -0.190 RESID 95 (P): CB 61.952 61.952 32.556 29.396 RESID 96 (G): N 109.908 109.908 107.599 2.309 RESID 96 (G): CA 44.829 44.829 45.793 -0.964 RESID 96 (G): H 9.271 9.271 8.435 0.836 RESID 97 (I): N 121.176 121.176 120.359 0.817 RESID 97 (I): HA 4.115 4.115 4.456 -0.341 RESID 97 (I): CA 59.311 59.311 58.958 0.353 RESID 97 (I): CB 37.758 37.758 38.704 -0.946 RESID 97 (I): H 6.765 6.765 7.355 -0.590 RESID 98 (L): N 128.477 128.477 126.271 2.206 RESID 98 (L): HA 4.998 4.998 4.772 0.226 RESID 98 (L): CA 53.233 53.233 53.378 -0.145 RESID 98 (L): CB 43.625 43.625 44.267 -0.642 RESID 98 (L): H 7.872 7.872 8.079 -0.207 RESID 99 (S): N 118.325 118.325 113.021 5.304 RESID 99 (S): HA 5.316 5.316 4.801 0.515 RESID 99 (S): CA 54.909 54.909 57.250 -2.341 RESID 99 (S): CB 65.380 65.380 64.626 0.754 RESID 99 (S): H 8.285 8.285 7.703 0.582 RESID 100 (M): N 122.826 122.826 118.050 4.776 RESID 100 (M): HA 5.259 5.259 4.513 0.746 RESID 100 (M): CA 53.800 53.800 54.677 -0.877 RESID 100 (M): CB 30.960 30.960 37.415 -6.455 RESID 100 (M): H 8.544 8.544 7.725 0.819 RESID 101 (A): N 125.971 125.971 126.311 -0.340 RESID 101 (A): HA 4.276 4.276 4.573 -0.297 RESID 101 (A): CA 51.498 51.498 51.956 -0.458 RESID 101 (A): CB 19.403 19.403 18.394 1.009 RESID 101 (A): H 7.999 7.999 8.760 -0.761 RESID 102 (N): N 113.207 113.207 120.870 -7.663 RESID 102 (N): HA 4.576 4.576 4.733 -0.157 RESID 102 (N): CA 53.841 53.841 52.752 1.089 RESID 102 (N): CB 40.379 40.379 39.056 1.323 RESID 102 (N): H 8.097 8.097 7.884 0.213 RESID 103 (A): N 123.056 123.056 122.189 0.867 RESID 103 (A): HA 4.785 4.785 4.161 0.624 RESID 103 (A): CA 50.154 50.154 54.256 -4.102 RESID 103 (A): CB 19.029 19.029 18.848 0.181 RESID 103 (A): H 8.787 8.787 8.995 -0.207 RESID 104 (G): N 108.942 108.942 106.133 2.809 RESID 104 (G): CA 43.409 43.409 44.794 -1.385 RESID 104 (G): H 8.111 8.111 8.355 -0.244 RESID 105 (P): HA 4.327 4.327 4.440 -0.113 RESID 105 (P): CA 63.883 63.883 63.140 0.743 RESID 105 (P): CB 31.902 31.902 29.922 1.980 RESID 106 (N): N 118.866 118.866 121.110 -2.244 RESID 106 (N): HA 3.997 3.997 4.369 -0.372 RESID 106 (N): CA 54.103 54.103 54.374 -0.271 RESID 106 (N): CB 36.992 36.992 37.295 -0.303 RESID 106 (N): H 8.866 8.866 8.069 0.797 RESID 107 (T): N 109.971 109.971 107.685 2.286 RESID 107 (T): HA 4.434 4.434 3.800 0.634 RESID 107 (T): CA 60.040 60.040 63.607 -3.567 RESID 107 (T): CB 39.196 39.196 67.948 -28.752 RESID 107 (T): H 10.165 10.165 8.344 1.821 RESID 108 (N): N 120.251 120.251 115.970 4.281 RESID 108 (N): HA 4.215 4.215 4.910 -0.695 RESID 108 (N): CA 55.448 55.448 51.914 3.534 RESID 108 (N): CB 39.600 39.600 40.017 -0.417 RESID 108 (N): H 7.349 7.349 7.300 0.049 RESID 109 (G): N 110.632 110.632 107.467 3.165 RESID 109 (G): CA 46.039 46.039 44.291 1.748 RESID 109 (G): H 9.188 9.188 7.977 1.211 RESID 110 (S): N 116.806 116.806 115.471 1.335 RESID 110 (S): HA 4.698 4.698 4.441 0.257 RESID 110 (S): CA 57.454 57.454 58.566 -1.112 RESID 110 (S): CB 65.964 65.964 63.750 2.214 RESID 110 (S): H 8.738 8.738 8.178 0.560 RESID 111 (Q): N 124.263 124.263 120.554 3.709 RESID 111 (Q): HA 5.168 5.168 3.765 1.403 RESID 111 (Q): CA 57.494 57.494 56.021 1.473 RESID 111 (Q): CB 31.632 31.632 27.881 3.751 RESID 111 (Q): H 8.388 8.388 7.887 0.501 RESID 112 (F): N 117.560 117.560 120.250 -2.690 RESID 112 (F): HA 5.714 5.714 4.592 1.122 RESID 112 (F): CA 55.447 55.447 54.712 0.735 RESID 112 (F): CB 43.000 43.000 40.679 2.321 RESID 112 (F): H 8.058 8.058 7.121 0.937 RESID 113 (F): N 116.199 116.199 115.356 0.843 RESID 113 (F): HA 5.670 5.670 5.027 0.643 RESID 113 (F): CA 54.437 54.437 56.184 -1.747 RESID 113 (F): CB 42.617 42.617 41.387 1.230 RESID 113 (F): H 9.795 9.795 7.574 2.221 RESID 114 (I): N 118.391 118.391 120.776 -2.385 RESID 114 (I): HA 4.794 4.794 4.331 0.463 RESID 114 (I): CA 60.060 60.060 60.701 -0.641 RESID 114 (I): CB 40.162 40.162 39.930 0.232 RESID 114 (I): H 9.098 9.098 8.768 0.330 RESID 115 (C): N 125.271 125.271 130.001 -4.730 RESID 115 (C): HA 4.752 4.752 4.780 -0.028 RESID 115 (C): CA 60.672 60.672 56.999 3.673 RESID 115 (C): CB 58.569 58.569 25.792 32.777 RESID 115 (C): H 9.597 9.597 8.655 0.942 RESID 116 (T): N 115.478 115.478 116.076 -0.598 RESID 116 (T): HA 4.324 4.324 4.141 0.183 RESID 116 (T): CA 60.720 60.720 63.283 -2.563 RESID 116 (T): CB 66.502 66.502 68.698 -2.196 RESID 116 (T): H 8.947 8.947 8.499 0.448 RESID 117 (A): N 121.996 121.996 122.907 -0.911 RESID 117 (A): HA 4.358 4.358 4.494 -0.136 RESID 117 (A): CA 50.511 50.511 50.835 -0.324 RESID 117 (A): CB 22.608 22.608 21.384 1.224 RESID 117 (A): H 7.602 7.602 7.341 0.261 RESID 118 (K): N 119.550 119.550 121.682 -2.132 RESID 118 (K): HA 3.779 3.779 3.948 -0.169 RESID 118 (K): CA 57.664 57.664 57.141 0.523 RESID 118 (K): CB 32.499 32.499 31.650 0.849 RESID 118 (K): H 8.690 8.690 8.480 0.210 RESID 119 (T): N 118.759 118.759 117.990 0.769 RESID 119 (T): HA 3.623 3.623 1.765 1.858 RESID 119 (T): CA 57.088 57.088 58.483 -1.395 RESID 119 (T): H 7.328 7.328 7.642 -0.314 RESID 120 (E): N 124.407 124.407 121.991 2.416 RESID 120 (E): HA 4.120 4.120 4.010 0.110 RESID 120 (E): CA 59.072 59.072 58.625 0.447 RESID 120 (E): H 9.092 9.092 7.095 1.997 RESID 121 (W): N 117.495 117.495 119.091 -1.596 RESID 121 (W): HA 4.653 4.653 4.453 0.200 RESID 121 (W): CA 59.461 59.461 58.155 1.306 RESID 121 (W): CB 26.750 26.750 28.133 -1.383 RESID 121 (W): H 7.251 7.251 7.527 -0.276 RESID 122 (L): N 119.528 119.528 119.378 0.150 RESID 122 (L): HA 4.251 4.251 3.976 0.275 RESID 122 (L): CA 54.500 54.500 56.900 -2.400 RESID 122 (L): CB 38.899 38.899 41.532 -2.633 RESID 122 (L): H 7.019 7.019 6.838 0.181 RESID 123 (D): N 121.832 121.832 116.883 4.949 RESID 123 (D): HA 5.165 5.165 4.330 0.835 RESID 123 (D): CA 55.856 55.856 55.106 0.750 RESID 123 (D): CB 39.372 39.372 40.179 -0.807 RESID 123 (D): H 7.607 7.607 7.987 -0.380 RESID 124 (G): N 110.836 110.836 106.704 4.132 RESID 124 (G): CA 45.023 45.023 45.714 -0.691 RESID 124 (G): H 9.522 9.522 8.651 0.871 RESID 125 (K): N 115.016 115.016 117.898 -2.882 RESID 125 (K): HA 4.109 4.109 4.070 0.039 RESID 125 (K): CA 56.248 56.248 56.415 -0.167 RESID 125 (K): CB 35.389 35.389 32.424 2.965 RESID 125 (K): H 7.727 7.727 8.344 -0.617 RESID 126 (H): N 119.223 119.223 114.266 4.957 RESID 126 (H): HA 4.799 4.799 4.881 -0.082 RESID 126 (H): CA 54.559 54.559 55.033 -0.474 RESID 126 (H): H 7.571 7.571 7.616 -0.045 RESID 127 (V): N 124.730 124.730 121.783 2.947 RESID 127 (V): HA 4.258 4.258 4.358 -0.100 RESID 127 (V): CA 63.647 63.647 61.372 2.275 RESID 127 (V): CB 33.416 33.416 32.952 0.464 RESID 127 (V): H 8.474 8.474 8.541 -0.067 RESID 128 (V): N 132.814 132.814 127.899 4.915 RESID 128 (V): HA 4.150 4.150 4.439 -0.289 RESID 128 (V): CB 31.369 31.369 32.544 -1.175 RESID 128 (V): H 9.470 9.470 8.665 0.805 RESID 129 (F): N 117.478 117.478 120.411 -2.933 RESID 129 (F): HA 5.253 5.253 4.952 0.301 RESID 129 (F): CA 55.907 55.907 56.273 -0.366 RESID 129 (F): CB 42.456 42.456 39.544 2.912 RESID 129 (F): H 8.086 8.086 8.254 -0.168 RESID 130 (G): N 110.497 110.497 107.317 3.180 RESID 130 (G): CA 46.394 46.394 45.408 0.986 RESID 130 (G): H 7.297 7.297 7.687 -0.390 RESID 131 (K): N 115.059 115.059 117.000 -1.941 RESID 131 (K): HA 5.207 5.207 4.605 0.602 RESID 131 (K): CA 54.795 54.795 55.673 -0.878 RESID 131 (K): CB 35.852 35.852 35.782 0.070 RESID 131 (K): H 8.353 8.353 8.234 0.119 RESID 132 (V): N 123.802 123.802 124.782 -0.980 RESID 132 (V): HA 3.888 3.888 3.809 0.079 RESID 132 (V): CA 63.947 63.947 64.889 -0.942 RESID 132 (V): CB 32.547 32.547 30.808 1.739 RESID 132 (V): H 9.015 9.015 8.470 0.545 RESID 133 (K): N 131.324 131.324 128.759 2.565 RESID 133 (K): HA 4.424 4.424 4.190 0.234 RESID 133 (K): CA 56.659 56.659 56.553 0.106 RESID 133 (K): CB 33.867 33.867 33.636 0.231 RESID 133 (K): H 9.469 9.469 8.775 0.694 RESID 134 (E): N 118.178 118.178 116.930 1.248 RESID 134 (E): HA 4.559 4.559 4.378 0.181 RESID 134 (E): CA 55.148 55.148 55.790 -0.642 RESID 134 (E): CB 32.736 32.736 32.464 0.272 RESID 134 (E): H 7.543 7.543 7.540 0.003 RESID 135 (G): N 107.767 107.767 110.560 -2.793 RESID 135 (G): CA 45.867 45.867 45.043 0.824 RESID 135 (G): H 8.693 8.693 8.724 -0.031 RESID 136 (M): N 122.307 122.307 119.022 3.285 RESID 136 (M): HA 4.437 4.437 4.058 0.379 RESID 136 (M): CA 56.659 56.659 56.739 -0.079 RESID 136 (M): CB 30.025 30.025 31.931 -1.906 RESID 136 (M): H 8.790 8.790 8.534 0.256 RESID 137 (N): N 114.221 114.221 117.255 -3.034 RESID 137 (N): HA 4.450 4.450 4.432 0.018 RESID 137 (N): CA 55.926 55.926 55.747 0.179 RESID 137 (N): CB 35.817 35.817 37.440 -1.623 RESID 137 (N): H 8.849 8.849 8.580 0.269 RESID 138 (I): N 123.949 123.949 119.377 4.572 RESID 138 (I): HA 3.750 3.750 3.906 -0.156 RESID 138 (I): CA 61.331 61.331 63.307 -1.976 RESID 138 (I): CB 34.340 34.340 36.779 -2.439 RESID 138 (I): H 7.642 7.642 8.025 -0.383 RESID 139 (V): N 121.654 121.654 118.876 2.778 RESID 139 (V): HA 3.844 3.844 3.660 0.184 RESID 139 (V): CA 66.031 66.031 66.769 -0.739 RESID 139 (V): CB 30.976 30.976 31.346 -0.370 RESID 139 (V): H 7.244 7.244 7.483 -0.239 RESID 140 (E): N 117.078 117.078 118.526 -1.448 RESID 140 (E): HA 4.043 4.043 4.060 -0.017 RESID 140 (E): CA 59.162 59.162 58.822 0.340 RESID 140 (E): CB 29.419 29.419 29.317 0.102 RESID 140 (E): H 8.291 8.291 7.547 0.744 RESID 141 (A): N 120.813 120.813 122.571 -1.758 RESID 141 (A): HA 4.061 4.061 4.108 -0.047 RESID 141 (A): CA 54.729 54.729 54.854 -0.125 RESID 141 (A): CB 18.016 18.016 18.442 -0.426 RESID 141 (A): H 7.495 7.495 7.560 -0.065 RESID 142 (M): N 117.301 117.301 117.630 -0.329 RESID 142 (M): HA 3.938 3.938 4.261 -0.323 RESID 142 (M): CA 59.610 59.610 59.290 0.320 RESID 142 (M): CB 33.678 33.678 32.376 1.302 RESID 142 (M): H 8.259 8.259 7.966 0.293 RESID 143 (E): N 116.052 116.052 118.158 -2.106 RESID 143 (E): HA 3.716 3.716 4.102 -0.386 RESID 143 (E): CA 59.182 59.182 58.894 0.288 RESID 143 (E): CB 30.271 30.271 28.588 1.683 RESID 143 (E): H 7.832 7.832 7.966 -0.134 RESID 144 (R): N 114.357 114.357 119.650 -5.293 RESID 144 (R): HA 3.922 3.922 4.055 -0.133 RESID 144 (R): CA 57.542 57.542 57.991 -0.449 RESID 144 (R): CB 29.303 29.303 29.285 0.018 RESID 144 (R): H 7.034 7.034 7.377 -0.343 RESID 145 (F): N 115.146 115.146 116.878 -1.732 RESID 145 (F): HA 4.793 4.793 4.764 0.029 RESID 145 (F): CA 57.614 57.614 57.294 0.320 RESID 145 (F): CB 38.913 38.913 39.146 -0.233 RESID 145 (F): H 7.624 7.624 7.975 -0.351 RESID 146 (G): N 104.498 104.498 107.041 -2.543 RESID 146 (G): CA 44.149 44.149 43.523 0.626 RESID 146 (G): H 7.514 7.514 7.404 0.110 RESID 147 (S): N 109.815 109.815 114.540 -4.725 RESID 147 (S): HA 4.755 4.755 4.647 0.108 RESID 147 (S): CA 58.033 58.033 56.240 1.793 RESID 147 (S): H 8.190 8.190 8.276 -0.086 RESID 148 (R): N 119.789 119.789 127.382 -7.593 RESID 148 (R): HA 4.167 4.167 4.256 -0.089 RESID 148 (R): CA 59.491 59.491 56.806 2.685 RESID 148 (R): CB 29.662 29.662 27.713 1.949 RESID 148 (R): H 8.795 8.795 8.828 -0.033 RESID 149 (N): N 111.378 111.378 119.013 -7.635 RESID 149 (N): HA 4.834 4.834 4.708 0.126 RESID 149 (N): CA 52.120 52.120 53.301 -1.181 RESID 149 (N): CB 38.241 38.241 39.984 -1.743 RESID 149 (N): H 7.841 7.841 8.655 -0.814 RESID 150 (G): N 109.893 109.893 110.033 -0.140 RESID 150 (G): CA 44.897 44.897 45.560 -0.663 RESID 150 (G): H 8.040 8.040 7.978 0.062 RESID 151 (K): N 119.608 119.608 122.760 -3.152 RESID 151 (K): HA 4.405 4.405 4.103 0.302 RESID 151 (K): CA 57.045 57.045 57.350 -0.305 RESID 151 (K): CB 32.269 32.269 32.723 -0.454 RESID 151 (K): H 7.525 7.525 8.094 -0.569 RESID 152 (T): N 116.317 116.317 110.952 5.365 RESID 152 (T): HA 5.532 5.532 4.657 0.875 RESID 152 (T): CA 59.953 59.953 60.460 -0.507 RESID 152 (T): CB 71.108 71.108 71.066 0.042 RESID 152 (T): H 8.823 8.823 8.071 0.752 RESID 153 (S): N 116.804 116.804 116.288 0.516 RESID 153 (S): HA 4.456 4.456 4.506 -0.050 RESID 153 (S): CA 58.712 58.712 59.444 -0.731 RESID 153 (S): CB 63.477 63.477 63.583 -0.106 RESID 153 (S): H 9.412 9.412 8.604 0.808 RESID 154 (K): N 119.068 119.068 123.119 -4.051 RESID 154 (K): HA 4.532 4.532 4.131 0.401 RESID 154 (K): CA 54.400 54.400 56.616 -2.216 RESID 154 (K): CB 38.406 38.406 33.056 5.350 RESID 154 (K): H 7.527 7.527 8.314 -0.787 RESID 155 (K): N 121.541 121.541 120.950 0.591 RESID 155 (K): HA 4.313 4.313 4.604 -0.291 RESID 155 (K): CA 56.147 56.147 55.252 0.895 RESID 155 (K): CB 31.988 31.988 32.732 -0.744 RESID 155 (K): H 8.791 8.791 8.354 0.437 RESID 156 (I): N 133.980 133.980 129.934 4.046 RESID 156 (I): HA 5.093 5.093 5.144 -0.051 RESID 156 (I): CA 59.264 59.264 60.859 -1.595 RESID 156 (I): CB 36.840 36.840 38.208 -1.368 RESID 156 (I): H 9.606 9.606 9.015 0.591 RESID 157 (T): N 116.977 116.977 121.213 -4.236 RESID 157 (T): HA 5.274 5.274 5.142 0.132 RESID 157 (T): CA 59.475 59.475 60.391 -0.916 RESID 157 (T): CB 72.475 72.475 72.412 0.063 RESID 157 (T): H 9.233 9.233 8.883 0.350 RESID 158 (I): N 121.529 121.529 120.464 1.065 RESID 158 (I): HA 4.242 4.242 5.074 -0.832 RESID 158 (I): CA 60.868 60.868 60.289 0.579 RESID 158 (I): CB 36.790 36.790 38.991 -2.201 RESID 158 (I): H 8.580 8.580 8.886 -0.306 RESID 159 (A): N 132.313 132.313 131.705 0.608 RESID 159 (A): HA 4.124 4.124 4.402 -0.278 RESID 159 (A): CA 54.073 54.073 53.349 0.724 RESID 159 (A): CB 19.013 19.013 19.851 -0.838 RESID 159 (A): H 8.873 8.873 8.993 -0.120 RESID 160 (D): N 111.257 111.257 116.427 -5.170 RESID 160 (D): HA 4.890 4.890 4.848 0.042 RESID 160 (D): CA 52.639 52.639 52.989 -0.350 RESID 160 (D): CB 43.587 43.587 43.934 -0.346 RESID 160 (D): H 8.066 8.066 8.004 0.062 RESID 161 (C): N 115.837 115.837 118.093 -2.256 RESID 161 (C): HA 4.544 4.544 3.643 0.901 RESID 161 (C): CA 55.148 55.148 55.165 -0.017 RESID 161 (C): CB 31.137 31.137 30.619 0.517 RESID 161 (C): H 8.591 8.591 8.284 0.307 RESID 162 (G): N 103.888 103.888 108.338 -4.450 RESID 162 (G): CA 45.349 45.349 45.082 0.267 RESID 162 (G): H 6.844 6.844 6.802 0.042 RESID 163 (Q): N 120.718 120.718 120.683 0.035 RESID 163 (Q): HA 5.069 5.069 4.583 0.486 RESID 163 (Q): CA 54.809 54.809 56.956 -2.147 RESID 163 (Q): CB 30.590 30.590 29.352 1.238 RESID 163 (Q): H 9.066 9.066 8.475 0.591 RESID 164 (L): N 125.816 125.816 126.494 -0.678 RESID 164 (L): HA 4.607 4.607 4.459 0.148 RESID 164 (L): CA 54.739 54.739 55.990 -1.252 RESID 164 (L): CB 43.362 43.362 42.055 1.307 RESID 164 (L): H 8.593 8.593 9.101 -0.508 N HA C CA CB H RESID 3 (N): 7.997 0.613 ----- -2.775 -0.647 0.493 RESID 4 (P): ----- 0.305 ----- -0.472 0.624 ----- RESID 5 (T): -1.903 0.580 ----- -0.697 -30.927 0.560 RESID 6 (V): -2.901 -0.140 ----- -0.576 0.683 0.124 RESID 7 (F): -3.632 0.744 ----- 0.706 1.454 0.585 RESID 8 (F): -3.968 0.433 ----- -3.796 1.520 0.796 RESID 9 (D): -0.984 0.877 ----- -0.813 -0.265 0.167 RESID 10 (I): -1.231 0.576 ----- -2.071 0.216 1.108 RESID 11 (A): 1.290 0.293 ----- 0.280 29.590 0.274 RESID 12 (V): -3.549 -0.389 ----- 0.087 1.072 0.140 RESID 13 (D): 2.328 0.012 ----- 0.220 -0.327 0.965 RESID 14 (G): -2.324 ----- ----- 0.089 ----- -0.109 RESID 15 (E): -0.464 0.121 ----- -0.005 -0.043 0.399 RESID 16 (P): ----- -0.496 ----- 1.599 29.607 ----- RESID 17 (L): 2.070 0.592 ----- -1.299 1.629 0.371 RESID 18 (G): -2.356 ----- ----- -0.046 ----- -0.155 RESID 19 (R): -1.599 0.910 ----- -0.104 0.719 -0.034 RESID 20 (V): 2.393 -0.135 ----- -1.715 1.659 0.697 RESID 21 (S): -0.413 0.203 ----- -0.325 -29.008 0.879 RESID 22 (F): 1.600 -0.087 ----- -1.125 -0.885 0.301 RESID 23 (E): -0.014 0.060 ----- 0.276 0.836 -0.267 RESID 24 (L): -5.781 0.231 ----- -2.891 0.538 0.133 RESID 25 (F): 0.741 0.486 ----- -3.230 -0.456 -0.521 RESID 26 (A): 3.124 -0.530 ----- -0.127 0.261 0.069 RESID 27 (D): -4.459 -0.295 ----- -1.246 -2.275 0.521 RESID 28 (K): 0.420 0.151 ----- -0.820 1.598 -0.331 RESID 29 (V): -0.350 -0.196 ----- -0.895 0.262 0.051 RESID 30 (P): ----- 0.057 ----- 0.244 -0.899 ----- RESID 31 (K): 4.854 -0.016 ----- 0.992 0.643 1.942 RESID 32 (T): 10.989 0.015 ----- -28.094 -29.161 2.571 RESID 33 (A): 0.455 -0.434 ----- 0.616 -0.221 0.858 RESID 34 (E): -1.619 0.634 ----- -2.179 28.478 -0.611 RESID 35 (N): -1.714 -0.287 ----- 0.281 1.250 -0.617 RESID 36 (F): -4.019 -0.312 ----- 1.563 0.846 -0.731 RESID 37 (R): 0.967 -0.236 ----- 0.821 -0.316 -0.071 RESID 38 (A): -3.356 -0.186 ----- -0.680 -0.016 0.474 RESID 39 (L): 1.777 -0.234 ----- -0.339 -0.912 0.686 RESID 40 (S): 3.484 0.517 ----- 0.593 0.317 -0.425 RESID 41 (T): -3.859 0.230 ----- -1.580 -0.267 -0.170 RESID 42 (G): -0.957 ----- ----- 0.757 ----- -0.403 RESID 43 (E): -3.564 0.228 ----- -0.160 0.835 0.175 RESID 44 (K): -0.996 0.302 ----- -3.005 -2.162 1.539 RESID 45 (G): 0.153 ----- ----- -0.585 ----- -0.386 RESID 46 (F): -2.462 -0.289 ----- -1.785 0.332 -1.133 RESID 47 (G): -3.788 ----- ----- 0.275 ----- -1.012 RESID 48 (Y): -5.553 -0.240 ----- -0.794 -1.296 -1.009 RESID 49 (K): -1.457 -0.809 ----- 5.262 0.310 0.096 RESID 50 (G): 7.949 ----- ----- -0.649 ----- 1.213 RESID 51 (S): 0.199 0.407 ----- -1.243 1.596 -0.187 RESID 52 (C): -3.137 1.031 ----- -3.211 1.246 1.664 RESID 53 (F): -2.156 0.022 ----- 0.209 -0.270 -0.278 RESID 54 (H): -2.609 -0.113 ----- 1.661 0.414 -1.133 RESID 55 (R): 2.435 0.460 ----- -1.794 2.024 -0.653 RESID 56 (I): 0.192 0.107 ----- 0.921 -0.287 0.345 RESID 57 (I): 0.655 0.546 ----- -0.211 0.530 0.576 RESID 58 (P): ----- -0.207 ----- -0.439 1.921 ----- RESID 59 (G): 4.176 ----- ----- -0.523 ----- 1.158 RESID 60 (F): -3.839 0.187 ----- -1.559 -3.346 0.237 RESID 61 (M): -0.209 0.238 ----- -0.469 0.714 0.318 RESID 62 (C): -5.916 -0.030 ----- 0.182 30.463 0.020 RESID 63 (Q): 7.930 0.496 ----- -1.231 -1.448 1.214 RESID 64 (G): 1.303 ----- ----- -0.563 ----- -0.538 RESID 65 (G): -2.458 ----- ----- 0.889 ----- 1.077 RESID 66 (D): -0.033 -0.425 ----- -1.674 -2.897 1.732 RESID 67 (F): -4.487 0.858 ----- -3.822 0.134 -1.581 RESID 68 (T): -3.187 0.255 ----- 0.342 -0.022 -0.576 RESID 69 (R): -1.287 0.039 ----- -1.164 30.247 0.743 RESID 70 (H): -3.471 0.130 ----- 0.769 30.855 -1.604 RESID 71 (N): -4.250 -0.195 ----- -1.962 -1.573 -0.758 RESID 72 (G): 0.954 ----- ----- -0.586 ----- 1.123 RESID 73 (T): 0.267 -0.105 ----- 1.885 -28.802 -0.000 RESID 74 (G): 4.713 ----- ----- 0.509 ----- 1.088 RESID 75 (G): 3.582 ----- ----- -1.082 ----- 0.156 RESID 76 (K): -5.158 0.178 ----- 1.477 -0.776 0.454 RESID 77 (S): -0.039 0.340 ----- 0.083 -27.094 ----- RESID 78 (I): -10.903 0.401 ----- -0.615 -0.154 -0.740 RESID 79 (Y): 1.397 0.354 ----- -3.661 -0.127 0.163 RESID 80 (G): 1.064 ----- ----- -1.519 ----- -0.350 RESID 81 (E): 3.015 -0.231 ----- 1.478 0.076 0.337 RESID 82 (K): ----- 0.629 ----- -1.848 2.254 0.244 RESID 83 (F): 0.793 0.061 ----- 0.073 0.243 1.058 RESID 84 (E): 1.227 -0.314 ----- 0.230 -0.896 0.850 RESID 85 (D): -3.772 -0.185 ----- -0.773 -1.482 0.300 RESID 86 (E): 6.247 -0.497 ----- 2.885 0.631 0.794 RESID 87 (N): -6.070 0.224 ----- 0.597 -0.283 -0.674 RESID 88 (F): -0.977 0.967 ----- 0.026 -0.035 0.413 RESID 89 (I): -0.691 -0.206 ----- 1.023 1.218 0.474 RESID 90 (L): -4.127 0.204 ----- 0.411 0.618 -0.099 RESID 91 (K): -4.165 0.374 ----- -0.782 1.051 -0.028 RESID 92 (H): 1.081 0.029 ----- -0.288 -2.362 2.365 RESID 93 (T): -3.905 -0.442 ----- 1.995 -0.311 -0.470 RESID 94 (G): -2.126 ----- ----- 1.205 ----- 0.027 RESID 95 (P): ----- -0.844 ----- -0.190 29.396 ----- RESID 96 (G): 2.309 ----- ----- -0.964 ----- 0.836 RESID 97 (I): 0.817 -0.341 ----- 0.353 -0.946 -0.590 RESID 98 (L): 2.206 0.226 ----- -0.145 -0.642 -0.207 RESID 99 (S): 5.304 0.515 ----- -2.341 0.754 0.582 RESID 100 (M): 4.776 0.746 ----- -0.877 -6.455 0.819 RESID 101 (A): -0.340 -0.297 ----- -0.458 1.009 -0.761 RESID 102 (N): -7.663 -0.157 ----- 1.089 1.323 0.213 RESID 103 (A): 0.867 0.624 ----- -4.102 0.181 -0.207 RESID 104 (G): 2.809 ----- ----- -1.385 ----- -0.244 RESID 105 (P): ----- -0.113 ----- 0.743 1.980 ----- RESID 106 (N): -2.244 -0.372 ----- -0.271 -0.303 0.797 RESID 107 (T): 2.286 0.634 ----- -3.567 -28.752 1.821 RESID 108 (N): 4.281 -0.695 ----- 3.534 -0.417 0.049 RESID 109 (G): 3.165 ----- ----- 1.748 ----- 1.211 RESID 110 (S): 1.335 0.257 ----- -1.112 2.214 0.560 RESID 111 (Q): 3.709 1.403 ----- 1.473 3.751 0.501 RESID 112 (F): -2.690 1.122 ----- 0.735 2.321 0.937 RESID 113 (F): 0.843 0.643 ----- -1.747 1.230 2.221 RESID 114 (I): -2.385 0.463 ----- -0.641 0.232 0.330 RESID 115 (C): -4.730 -0.028 ----- 3.673 32.777 0.942 RESID 116 (T): -0.598 0.183 ----- -2.563 -2.196 0.448 RESID 117 (A): -0.911 -0.136 ----- -0.324 1.224 0.261 RESID 118 (K): -2.132 -0.169 ----- 0.523 0.849 0.210 RESID 119 (T): 0.769 1.858 ----- -1.395 ----- -0.314 RESID 120 (E): 2.416 0.110 ----- 0.447 ----- 1.997 RESID 121 (W): -1.596 0.200 ----- 1.306 -1.383 -0.276 RESID 122 (L): 0.150 0.275 ----- -2.400 -2.633 0.181 RESID 123 (D): 4.949 0.835 ----- 0.750 -0.807 -0.380 RESID 124 (G): 4.132 ----- ----- -0.691 ----- 0.871 RESID 125 (K): -2.882 0.039 ----- -0.167 2.965 -0.617 RESID 126 (H): 4.957 -0.082 ----- -0.474 ----- -0.045 RESID 127 (V): 2.947 -0.100 ----- 2.275 0.464 -0.067 RESID 128 (V): 4.915 -0.289 ----- ----- -1.175 0.805 RESID 129 (F): -2.933 0.301 ----- -0.366 2.912 -0.168 RESID 130 (G): 3.180 ----- ----- 0.986 ----- -0.390 RESID 131 (K): -1.941 0.602 ----- -0.878 0.070 0.119 RESID 132 (V): -0.980 0.079 ----- -0.942 1.739 0.545 RESID 133 (K): 2.565 0.234 ----- 0.106 0.231 0.694 RESID 134 (E): 1.248 0.181 ----- -0.642 0.272 0.003 RESID 135 (G): -2.793 ----- ----- 0.824 ----- -0.031 RESID 136 (M): 3.285 0.379 ----- -0.079 -1.906 0.256 RESID 137 (N): -3.034 0.018 ----- 0.179 -1.623 0.269 RESID 138 (I): 4.572 -0.156 ----- -1.976 -2.439 -0.383 RESID 139 (V): 2.778 0.184 ----- -0.739 -0.370 -0.239 RESID 140 (E): -1.448 -0.017 ----- 0.340 0.102 0.744 RESID 141 (A): -1.758 -0.047 ----- -0.125 -0.426 -0.065 RESID 142 (M): -0.329 -0.323 ----- 0.320 1.302 0.293 RESID 143 (E): -2.106 -0.386 ----- 0.288 1.683 -0.134 RESID 144 (R): -5.293 -0.133 ----- -0.449 0.018 -0.343 RESID 145 (F): -1.732 0.029 ----- 0.320 -0.233 -0.351 RESID 146 (G): -2.543 ----- ----- 0.626 ----- 0.110 RESID 147 (S): -4.725 0.108 ----- 1.793 ----- -0.086 RESID 148 (R): -7.593 -0.089 ----- 2.685 1.949 -0.033 RESID 149 (N): -7.635 0.126 ----- -1.181 -1.743 -0.814 RESID 150 (G): -0.140 ----- ----- -0.663 ----- 0.062 RESID 151 (K): -3.152 0.302 ----- -0.305 -0.454 -0.569 RESID 152 (T): 5.365 0.875 ----- -0.507 0.042 0.752 RESID 153 (S): 0.516 -0.050 ----- -0.731 -0.106 0.808 RESID 154 (K): -4.051 0.401 ----- -2.216 5.350 -0.787 RESID 155 (K): 0.591 -0.291 ----- 0.895 -0.744 0.437 RESID 156 (I): 4.046 -0.051 ----- -1.595 -1.368 0.591 RESID 157 (T): -4.236 0.132 ----- -0.916 0.063 0.350 RESID 158 (I): 1.065 -0.832 ----- 0.579 -2.201 -0.306 RESID 159 (A): 0.608 -0.278 ----- 0.724 -0.838 -0.120 RESID 160 (D): -5.170 0.042 ----- -0.350 -0.346 0.062 RESID 161 (C): -2.256 0.901 ----- -0.017 0.517 0.307 RESID 162 (G): -4.450 ----- ----- 0.267 ----- 0.042 RESID 163 (Q): 0.035 0.486 ----- -2.147 1.238 0.591 RESID 164 (L): -0.678 0.148 ----- -1.252 1.307 -0.508 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 155 Average Difference: 0.411 +/- 3.475 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 186 Average Difference: -0.107 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.651 ppm Count: 162 Average Difference: 0.483 +/- 2.615 ppm DATA CS_STAT_INFO CB RMS: 9.627 ppm Count: 136 Average Difference: -0.598 +/- 9.644 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 155 Average Difference: -0.220 +/- 0.721 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.369 -0.193 RESID 2 (V): CA 61.492 61.492 62.492 -1.000 RESID 2 (V): CB 33.126 33.126 33.569 -0.443 RESID 3 (N): N 126.515 126.515 123.765 2.750 RESID 3 (N): HA 5.137 5.137 5.240 -0.103 RESID 3 (N): CA 51.008 51.008 50.973 0.035 RESID 3 (N): CB 37.799 37.799 40.460 -2.661 RESID 3 (N): H 8.600 8.600 8.476 0.124 RESID 4 (P): HA 4.753 4.753 4.457 0.296 RESID 4 (P): CA 62.669 62.669 62.745 -0.076 RESID 4 (P): CB 33.138 33.138 32.635 0.503 RESID 5 (T): N 114.826 114.826 117.863 -3.037 RESID 5 (T): HA 5.716 5.716 5.064 0.652 RESID 5 (T): CA 60.698 60.698 61.839 -1.141 RESID 5 (T): CB 41.142 41.142 70.498 -29.356 RESID 5 (T): H 8.771 8.771 8.173 0.598 RESID 6 (V): N 120.113 120.113 122.261 -2.148 RESID 6 (V): HA 5.339 5.339 4.792 0.547 RESID 6 (V): CA 58.797 58.797 59.022 -0.225 RESID 6 (V): CB 36.135 36.135 34.127 2.008 RESID 6 (V): H 8.741 8.741 8.077 0.664 RESID 7 (F): N 118.968 118.968 116.096 2.872 RESID 7 (F): HA 5.895 5.895 5.229 0.666 RESID 7 (F): CA 55.688 55.688 55.710 -0.022 RESID 7 (F): CB 43.043 43.043 42.608 0.435 RESID 7 (F): H 8.954 8.954 7.477 1.477 RESID 8 (F): N 116.774 116.774 117.510 -0.736 RESID 8 (F): HA 5.317 5.317 4.327 0.990 RESID 8 (F): CA 53.423 53.423 57.298 -3.875 RESID 8 (F): CB 42.870 42.870 41.371 1.499 RESID 8 (F): H 9.540 9.540 8.357 1.183 RESID 9 (D): N 123.959 123.959 124.904 -0.945 RESID 9 (D): HA 5.533 5.533 4.597 0.936 RESID 9 (D): CA 54.765 54.765 55.206 -0.441 RESID 9 (D): CB 41.313 41.313 41.374 -0.062 RESID 9 (D): H 9.266 9.266 8.364 0.902 RESID 10 (I): N 124.122 124.122 125.214 -1.092 RESID 10 (I): HA 5.172 5.172 4.475 0.697 RESID 10 (I): CA 58.159 58.159 61.269 -3.110 RESID 10 (I): CB 37.703 37.703 37.409 0.294 RESID 10 (I): H 9.030 9.030 8.267 0.763 RESID 11 (A): N 132.244 132.244 129.818 2.426 RESID 11 (A): HA 5.165 5.165 5.306 -0.141 RESID 11 (A): CA 50.664 50.664 49.988 0.676 RESID 11 (A): CB 52.561 52.561 23.398 29.163 RESID 11 (A): H 9.603 9.603 8.999 0.604 RESID 12 (V): N 118.199 118.199 118.418 -0.219 RESID 12 (V): HA 4.511 4.511 4.544 -0.033 RESID 12 (V): CA 60.426 60.426 61.586 -1.160 RESID 12 (V): CB 33.181 33.181 34.028 -0.847 RESID 12 (V): H 8.943 8.943 8.809 0.134 RESID 13 (D): N 130.748 130.748 127.662 3.086 RESID 13 (D): HA 4.320 4.320 4.285 0.035 RESID 13 (D): CA 55.826 55.826 55.707 0.119 RESID 13 (D): CB 39.835 39.835 40.229 -0.394 RESID 13 (D): H 9.846 9.846 9.058 0.788 RESID 14 (G): N 101.493 101.493 104.483 -2.990 RESID 14 (G): CA 45.082 45.082 44.982 0.100 RESID 14 (G): H 8.558 8.558 8.573 -0.015 RESID 15 (E): N 123.014 123.014 123.711 -0.697 RESID 15 (E): HA 4.836 4.836 4.662 0.174 RESID 15 (E): CA 52.753 52.753 53.303 -0.550 RESID 15 (E): CB 30.236 30.236 29.774 0.462 RESID 15 (E): H 8.046 8.046 7.741 0.305 RESID 16 (P): HA 4.176 4.176 4.527 -0.351 RESID 16 (P): CA 64.546 64.546 63.003 1.543 RESID 16 (P): CB 62.111 62.111 32.165 29.946 RESID 17 (L): N 125.784 125.784 124.170 1.614 RESID 17 (L): HA 4.687 4.687 4.118 0.569 RESID 17 (L): CA 55.348 55.348 56.647 -1.299 RESID 17 (L): CB 44.157 44.157 42.531 1.626 RESID 17 (L): H 9.189 9.189 8.952 0.237 RESID 18 (G): N 102.200 102.200 104.849 -2.649 RESID 18 (G): CA 44.969 44.969 44.798 0.171 RESID 18 (G): H 7.256 7.256 7.505 -0.249 RESID 19 (R): N 120.995 120.995 122.112 -1.117 RESID 19 (R): HA 5.622 5.622 4.857 0.765 RESID 19 (R): CA 55.015 55.015 55.071 -0.056 RESID 19 (R): CB 33.340 33.340 33.259 0.081 RESID 19 (R): H 8.320 8.320 8.338 -0.018 RESID 20 (V): N 126.616 126.616 124.416 2.200 RESID 20 (V): HA 4.603 4.603 4.809 -0.206 RESID 20 (V): CA 59.941 59.941 60.816 -0.874 RESID 20 (V): CB 34.883 34.883 32.405 2.478 RESID 20 (V): H 9.364 9.364 8.788 0.576 RESID 21 (S): N 120.061 120.061 120.947 -0.886 RESID 21 (S): HA 5.515 5.515 5.293 0.222 RESID 21 (S): CA 55.317 55.317 55.645 -0.328 RESID 21 (S): CB 36.773 36.773 65.715 -28.942 RESID 21 (S): H 8.768 8.768 7.888 0.880 RESID 22 (F): N 118.878 118.878 117.727 1.151 RESID 22 (F): HA 5.237 5.237 5.317 -0.080 RESID 22 (F): CA 55.688 55.688 57.186 -1.498 RESID 22 (F): CB 42.574 42.574 43.961 -1.387 RESID 22 (F): H 9.508 9.508 9.282 0.226 RESID 23 (E): N 122.926 122.926 122.780 0.146 RESID 23 (E): HA 4.749 4.749 4.588 0.161 RESID 23 (E): CA 54.949 54.949 54.801 0.148 RESID 23 (E): CB 31.629 31.629 30.670 0.959 RESID 23 (E): H 8.740 8.740 9.055 -0.315 RESID 24 (L): N 122.262 122.262 127.703 -5.441 RESID 24 (L): HA 4.697 4.697 4.584 0.113 RESID 24 (L): CA 51.551 51.551 54.531 -2.980 RESID 24 (L): CB 43.120 43.120 42.787 0.333 RESID 24 (L): H 8.185 8.185 8.060 0.125 RESID 25 (F): N 124.423 124.423 123.101 1.322 RESID 25 (F): HA 5.108 5.108 4.781 0.327 RESID 25 (F): CA 54.290 54.290 57.161 -2.871 RESID 25 (F): CB 35.961 35.961 36.501 -0.540 RESID 25 (F): H 8.815 8.815 9.198 -0.383 RESID 26 (A): N 128.683 128.683 125.791 2.892 RESID 26 (A): HA 3.771 3.771 4.261 -0.490 RESID 26 (A): CA 54.286 54.286 54.488 -0.202 RESID 26 (A): CB 18.625 18.625 18.531 0.094 RESID 26 (A): H 8.433 8.433 8.009 0.424 RESID 27 (D): N 114.069 114.069 116.643 -2.574 RESID 27 (D): HA 4.243 4.243 4.487 -0.244 RESID 27 (D): CA 55.328 55.328 56.375 -1.047 RESID 27 (D): CB 38.855 38.855 40.758 -1.903 RESID 27 (D): H 9.052 9.052 8.259 0.793 RESID 28 (K): N 117.763 117.763 117.769 -0.006 RESID 28 (K): HA 4.571 4.571 4.501 0.070 RESID 28 (K): CA 56.232 56.232 56.961 -0.729 RESID 28 (K): CB 35.922 35.922 35.003 0.919 RESID 28 (K): H 7.545 7.545 7.963 -0.418 RESID 29 (V): N 114.212 114.212 115.894 -1.682 RESID 29 (V): HA 4.451 4.451 4.663 -0.212 RESID 29 (V): CA 58.089 58.089 59.054 -0.965 RESID 29 (V): CB 31.745 31.745 31.726 0.019 RESID 29 (V): H 8.368 8.368 8.252 0.116 RESID 30 (P): HA 4.395 4.395 4.272 0.123 RESID 30 (P): CA 66.083 66.083 65.581 0.502 RESID 30 (P): CB 31.304 31.304 32.120 -0.816 RESID 31 (K): N 123.500 123.500 119.064 4.436 RESID 31 (K): HA 4.007 4.007 4.051 -0.044 RESID 31 (K): CA 60.356 60.356 58.983 1.373 RESID 31 (K): CB 32.279 32.279 31.550 0.728 RESID 31 (K): H 10.663 10.663 8.677 1.986 RESID 32 (T): N 123.707 123.707 112.358 11.349 RESID 32 (T): HA 3.988 3.988 3.962 0.026 RESID 32 (T): CA 37.678 37.678 65.674 -27.996 RESID 32 (T): CB 38.883 38.883 68.255 -29.372 RESID 32 (T): H 10.283 10.283 7.537 2.746 RESID 33 (A): N 125.366 125.366 124.925 0.441 RESID 33 (A): HA 4.037 4.037 4.462 -0.425 RESID 33 (A): CA 55.867 55.867 55.432 0.435 RESID 33 (A): CB 18.235 18.235 18.444 -0.209 RESID 33 (A): H 9.281 9.281 8.516 0.765 RESID 34 (E): N 117.040 117.040 117.975 -0.935 RESID 34 (E): HA 4.509 4.509 3.880 0.629 RESID 34 (E): CA 57.886 57.886 60.554 -2.668 RESID 34 (E): CB 57.903 57.903 29.435 28.468 RESID 34 (E): H 8.027 8.027 8.533 -0.506 RESID 35 (N): N 115.398 115.398 117.989 -2.591 RESID 35 (N): HA 4.054 4.054 4.502 -0.448 RESID 35 (N): CA 56.631 56.631 55.944 0.687 RESID 35 (N): CB 39.465 39.465 37.928 1.537 RESID 35 (N): H 7.139 7.139 7.404 -0.265 RESID 36 (F): N 117.607 117.607 121.456 -3.849 RESID 36 (F): HA 4.109 4.109 4.328 -0.219 RESID 36 (F): CA 61.391 61.391 60.853 0.538 RESID 36 (F): CB 40.013 40.013 39.286 0.727 RESID 36 (F): H 7.012 7.012 7.775 -0.763 RESID 37 (R): N 120.804 120.804 120.264 0.540 RESID 37 (R): HA 3.632 3.632 3.951 -0.319 RESID 37 (R): CA 60.381 60.381 59.394 0.987 RESID 37 (R): CB 29.860 29.860 30.385 -0.525 RESID 37 (R): H 8.935 8.935 8.982 -0.047 RESID 38 (A): N 118.869 118.869 122.769 -3.900 RESID 38 (A): HA 4.069 4.069 4.076 -0.007 RESID 38 (A): CA 54.340 54.340 54.894 -0.554 RESID 38 (A): CB 18.235 18.235 18.223 0.012 RESID 38 (A): H 8.687 8.687 8.311 0.376 RESID 39 (L): N 120.488 120.488 118.674 1.814 RESID 39 (L): HA 3.744 3.744 3.865 -0.121 RESID 39 (L): CA 57.115 57.115 56.978 0.137 RESID 39 (L): CB 41.026 41.026 41.966 -0.940 RESID 39 (L): H 8.173 8.173 7.595 0.578 RESID 40 (S): N 118.952 118.952 114.911 4.041 RESID 40 (S): HA 4.444 4.444 3.929 0.515 RESID 40 (S): CA 62.334 62.334 61.741 0.593 RESID 40 (S): CB 62.884 62.884 62.607 0.277 RESID 40 (S): H 7.900 7.900 7.865 0.035 RESID 41 (T): N 108.208 108.208 112.149 -3.941 RESID 41 (T): HA 4.288 4.288 3.941 0.347 RESID 41 (T): CA 62.810 62.810 64.452 -1.642 RESID 41 (T): CB 69.221 69.221 68.978 0.243 RESID 41 (T): H 7.974 7.974 8.218 -0.244 RESID 42 (G): N 108.122 108.122 108.936 -0.814 RESID 42 (G): CA 45.757 45.757 45.349 0.408 RESID 42 (G): H 7.582 7.582 7.618 -0.036 RESID 43 (E): N 118.454 118.454 122.278 -3.824 RESID 43 (E): HA 4.120 4.120 3.909 0.211 RESID 43 (E): CA 58.357 58.357 58.550 -0.193 RESID 43 (E): CB 29.942 29.942 29.075 0.867 RESID 43 (E): H 8.009 8.009 7.845 0.164 RESID 44 (K): N 118.055 118.055 119.081 -1.026 RESID 44 (K): HA 4.281 4.281 3.977 0.304 RESID 44 (K): CA 54.120 54.120 57.208 -3.088 RESID 44 (K): CB 30.296 30.296 32.430 -2.134 RESID 44 (K): H 9.102 9.102 7.811 1.291 RESID 45 (G): N 105.305 105.305 105.396 -0.091 RESID 45 (G): CA 44.531 44.531 45.172 -0.641 RESID 45 (G): H 7.939 7.939 8.246 -0.307 RESID 46 (F): N 113.461 113.461 115.171 -1.710 RESID 46 (F): HA 4.624 4.624 4.780 -0.156 RESID 46 (F): CA 53.881 53.881 55.913 -2.032 RESID 46 (F): CB 39.468 39.468 39.015 0.453 RESID 46 (F): H 6.413 6.413 7.514 -1.101 RESID 47 (G): N 104.416 104.416 106.927 -2.511 RESID 47 (G): CA 45.458 45.458 44.718 0.740 RESID 47 (G): H 7.686 7.686 8.567 -0.881 RESID 48 (Y): N 113.530 113.530 117.522 -3.992 RESID 48 (Y): HA 4.208 4.208 4.780 -0.572 RESID 48 (Y): CA 57.039 57.039 55.957 1.082 RESID 48 (Y): CB 38.419 38.419 38.814 -0.395 RESID 48 (Y): H 6.887 6.887 8.005 -1.118 RESID 49 (K): N 124.631 124.631 123.046 1.585 RESID 49 (K): HA 3.595 3.595 3.721 -0.126 RESID 49 (K): CA 60.882 60.882 57.706 3.176 RESID 49 (K): CB 31.168 31.168 31.832 -0.664 RESID 49 (K): H 8.474 8.474 7.272 1.202 RESID 50 (G): N 117.591 117.591 114.357 3.234 RESID 50 (G): CA 45.041 45.041 45.757 -0.716 RESID 50 (G): H 9.482 9.482 8.527 0.955 RESID 51 (S): N 116.156 116.156 116.044 0.112 RESID 51 (S): HA 4.658 4.658 4.852 -0.194 RESID 51 (S): CA 58.682 58.682 57.339 1.343 RESID 51 (S): CB 64.607 64.607 66.654 -2.047 RESID 51 (S): H 8.397 8.397 7.933 0.464 RESID 52 (C): N 114.800 114.800 121.435 -6.635 RESID 52 (C): HA 5.895 5.895 4.635 1.260 RESID 52 (C): CA 55.965 55.965 59.393 -3.428 RESID 52 (C): CB 31.719 31.719 28.571 3.148 RESID 52 (C): H 9.858 9.858 8.722 1.136 RESID 53 (F): N 122.839 122.839 119.518 3.321 RESID 53 (F): HA 4.853 4.853 4.498 0.355 RESID 53 (F): CA 58.083 58.083 58.507 -0.424 RESID 53 (F): CB 38.728 38.728 41.175 -2.447 RESID 53 (F): H 8.702 8.702 7.909 0.793 RESID 54 (H): N 119.944 119.944 119.348 0.596 RESID 54 (H): HA 4.706 4.706 4.621 0.085 RESID 54 (H): CA 56.985 56.985 57.331 -0.346 RESID 54 (H): CB 31.344 31.344 32.970 -1.626 RESID 54 (H): H 7.623 7.623 8.338 -0.715 RESID 55 (R): N 122.758 122.758 117.399 5.359 RESID 55 (R): HA 5.099 5.099 4.577 0.522 RESID 55 (R): CA 54.703 54.703 54.823 -0.120 RESID 55 (R): CB 33.771 33.771 34.883 -1.112 RESID 55 (R): H 7.031 7.031 8.014 -0.983 RESID 56 (I): N 126.170 126.170 122.764 3.406 RESID 56 (I): HA 4.589 4.589 4.405 0.184 RESID 56 (I): CA 61.451 61.451 61.084 0.367 RESID 56 (I): CB 41.632 41.632 40.963 0.669 RESID 56 (I): H 9.166 9.166 8.306 0.860 RESID 57 (I): N 127.731 127.731 126.252 1.479 RESID 57 (I): HA 5.197 5.197 4.873 0.324 RESID 57 (I): CA 57.614 57.614 57.674 -0.060 RESID 57 (I): CB 40.015 40.015 39.962 0.053 RESID 57 (I): H 8.718 8.718 7.808 0.910 RESID 58 (P): HA 4.324 4.324 4.512 -0.188 RESID 58 (P): CA 62.949 62.949 63.024 -0.075 RESID 58 (P): CB 31.911 31.911 29.953 1.958 RESID 59 (G): N 113.877 113.877 108.683 5.194 RESID 59 (G): CA 45.178 45.178 45.714 -0.536 RESID 59 (G): H 9.679 9.679 8.291 1.388 RESID 60 (F): N 118.955 118.955 122.098 -3.143 RESID 60 (F): HA 5.093 5.093 4.902 0.191 RESID 60 (F): CA 56.745 56.745 58.369 -1.624 RESID 60 (F): CB 39.693 39.693 43.175 -3.482 RESID 60 (F): H 8.095 8.095 7.878 0.217 RESID 61 (M): N 110.963 110.963 111.163 -0.200 RESID 61 (M): HA 5.311 5.311 4.988 0.323 RESID 61 (M): CA 54.802 54.802 55.190 -0.388 RESID 61 (M): CB 34.892 34.892 33.600 1.292 RESID 61 (M): H 8.088 8.088 7.764 0.324 RESID 62 (C): N 114.627 114.627 119.422 -4.795 RESID 62 (C): HA 4.873 4.873 4.796 0.077 RESID 62 (C): CA 57.335 57.335 57.849 -0.514 RESID 62 (C): CB 60.060 60.060 29.192 30.868 RESID 62 (C): H 8.474 8.474 8.607 -0.133 RESID 63 (Q): N 126.463 126.463 118.602 7.861 RESID 63 (Q): HA 5.376 5.376 4.659 0.717 RESID 63 (Q): CA 54.524 54.524 55.357 -0.833 RESID 63 (Q): CB 30.400 30.400 32.786 -2.386 RESID 63 (Q): H 9.651 9.651 8.874 0.777 RESID 64 (G): N 110.531 110.531 112.396 -1.865 RESID 64 (G): CA 44.400 44.400 43.304 1.095 RESID 64 (G): H 7.352 7.352 7.222 0.130 RESID 65 (G): N 105.572 105.572 107.112 -1.540 RESID 65 (G): CA 46.425 46.425 43.475 2.950 RESID 65 (G): H 9.292 9.292 7.771 1.521 RESID 66 (D): N 123.656 123.656 117.248 6.408 RESID 66 (D): HA 4.290 4.290 4.476 -0.186 RESID 66 (D): CA 51.505 51.505 52.924 -1.419 RESID 66 (D): CB 38.702 38.702 42.374 -3.672 RESID 66 (D): H 9.910 9.910 7.880 2.030 RESID 67 (F): N 115.914 115.914 114.378 1.536 RESID 67 (F): HA 4.597 4.597 4.889 -0.292 RESID 67 (F): CA 55.784 55.784 58.661 -2.877 RESID 67 (F): CB 39.357 39.357 39.666 -0.309 RESID 67 (F): H 6.624 6.624 7.941 -1.317 RESID 68 (T): N 108.853 108.853 115.184 -6.331 RESID 68 (T): HA 4.638 4.638 4.376 0.262 RESID 68 (T): CA 61.621 61.621 63.772 -2.151 RESID 68 (T): CB 68.789 68.789 69.315 -0.526 RESID 68 (T): H 7.320 7.320 7.323 -0.003 RESID 69 (R): N 121.780 121.780 118.500 3.280 RESID 69 (R): HA 4.362 4.362 4.362 0.000 RESID 69 (R): CA 55.028 55.028 55.105 -0.076 RESID 69 (R): CB 61.533 61.533 32.754 28.779 RESID 69 (R): H 8.655 8.655 7.594 1.061 RESID 70 (H): N 112.009 112.009 113.055 -1.046 RESID 70 (H): HA 4.398 4.398 4.717 -0.319 RESID 70 (H): CA 57.135 57.135 55.128 2.007 RESID 70 (H): CB 58.434 58.434 30.606 27.828 RESID 70 (H): H 6.838 6.838 7.549 -0.711 RESID 71 (N): N 112.340 112.340 120.009 -7.669 RESID 71 (N): HA 4.595 4.595 4.392 0.203 RESID 71 (N): CA 52.160 52.160 53.426 -1.266 RESID 71 (N): CB 38.707 38.707 37.519 1.188 RESID 71 (N): H 7.519 7.519 8.670 -1.151 RESID 72 (G): N 110.239 110.239 104.665 5.574 RESID 72 (G): CA 44.573 44.573 45.968 -1.395 RESID 72 (G): H 9.619 9.619 8.784 0.835 RESID 73 (T): N 111.802 111.802 112.189 -0.387 RESID 73 (T): HA 4.487 4.487 4.427 0.060 RESID 73 (T): CA 62.070 62.070 62.400 -0.330 RESID 73 (T): CB 40.762 40.762 69.113 -28.351 RESID 73 (T): H 7.930 7.930 7.945 -0.015 RESID 74 (G): N 113.668 113.668 109.152 4.516 RESID 74 (G): CA 44.908 44.908 43.821 1.087 RESID 74 (G): H 8.669 8.669 7.520 1.149 RESID 75 (G): N 108.813 108.813 106.790 2.023 RESID 75 (G): CA 43.037 43.037 44.568 -1.530 RESID 75 (G): H 8.066 8.066 7.997 0.069 RESID 76 (K): N 115.526 115.526 119.875 -4.349 RESID 76 (K): HA 4.585 4.585 4.624 -0.039 RESID 76 (K): CA 55.707 55.707 55.019 0.688 RESID 76 (K): CB 34.515 34.515 35.929 -1.414 RESID 76 (K): H 6.981 6.981 7.976 -0.995 RESID 77 (S): N 114.105 114.105 116.092 -1.987 RESID 77 (S): HA 5.185 5.185 4.959 0.226 RESID 77 (S): CA 56.816 56.816 57.522 -0.706 RESID 77 (S): CB 38.963 38.963 61.797 -22.834 RESID 78 (I): N 110.963 110.963 114.074 -3.111 RESID 78 (I): HA 4.170 4.170 3.867 0.303 RESID 78 (I): CA 63.517 63.517 62.292 1.224 RESID 78 (I): CB 37.308 37.308 36.436 0.872 RESID 78 (I): H 8.557 8.557 7.665 0.892 RESID 79 (Y): N 120.472 120.472 121.286 -0.814 RESID 79 (Y): HA 4.667 4.667 4.657 0.010 RESID 79 (Y): CA 56.147 56.147 58.330 -2.183 RESID 79 (Y): CB 38.725 38.725 38.906 -0.181 RESID 79 (Y): H 8.007 8.007 7.989 0.018 RESID 80 (G): N 106.402 106.402 109.025 -2.623 RESID 80 (G): CA 43.748 43.748 46.515 -2.767 RESID 80 (G): H 7.115 7.115 8.261 -1.146 RESID 81 (E): N 122.838 122.838 122.152 0.686 RESID 81 (E): HA 3.946 3.946 4.661 -0.715 RESID 81 (E): CA 60.138 60.138 56.801 3.337 RESID 81 (E): CB 30.108 30.108 32.350 -2.242 RESID 81 (E): H 8.878 8.878 8.329 0.549 RESID 82 (K): HA 5.525 5.525 4.509 1.016 RESID 82 (K): CA 53.775 53.775 56.213 -2.438 RESID 82 (K): CB 36.311 36.311 33.332 2.979 RESID 82 (K): H 7.799 7.799 7.789 0.010 RESID 83 (F): N 116.432 116.432 113.566 2.866 RESID 83 (F): HA 4.945 4.945 4.775 0.170 RESID 83 (F): CA 55.737 55.737 56.236 -0.499 RESID 83 (F): CB 41.294 41.294 40.663 0.631 RESID 83 (F): H 9.147 9.147 7.976 1.171 RESID 84 (E): N 119.352 119.352 118.452 0.900 RESID 84 (E): HA 3.802 3.802 4.151 -0.349 RESID 84 (E): CA 56.197 56.197 54.767 1.430 RESID 84 (E): CB 29.105 29.105 31.308 -2.203 RESID 84 (E): H 9.252 9.252 8.318 0.934 RESID 85 (D): N 118.583 118.583 120.081 -1.498 RESID 85 (D): HA 4.226 4.226 4.280 -0.054 RESID 85 (D): CA 53.974 53.974 55.358 -1.384 RESID 85 (D): CB 40.785 40.785 41.718 -0.933 RESID 85 (D): H 8.593 8.593 8.116 0.477 RESID 86 (E): N 131.488 131.488 123.221 8.267 RESID 86 (E): HA 3.795 3.795 4.243 -0.448 RESID 86 (E): CA 60.273 60.273 57.353 2.920 RESID 86 (E): CB 31.639 31.639 31.014 0.625 RESID 86 (E): H 9.461 9.461 8.805 0.656 RESID 87 (N): N 106.549 106.549 113.625 -7.076 RESID 87 (N): HA 4.130 4.130 3.999 0.131 RESID 87 (N): CA 52.589 52.589 51.874 0.715 RESID 87 (N): CB 39.349 39.349 39.897 -0.548 RESID 87 (N): H 7.044 7.044 7.890 -0.846 RESID 88 (F): N 112.731 112.731 116.796 -4.065 RESID 88 (F): HA 5.927 5.927 4.924 1.003 RESID 88 (F): CA 55.688 55.688 56.371 -0.683 RESID 88 (F): CB 38.820 38.820 38.708 0.112 RESID 88 (F): H 8.319 8.319 7.999 0.320 RESID 89 (I): N 119.556 119.556 121.985 -2.429 RESID 89 (I): HA 3.652 3.652 3.846 -0.194 RESID 89 (I): CA 64.887 64.887 64.139 0.748 RESID 89 (I): CB 38.939 38.939 37.654 1.285 RESID 89 (I): H 8.302 8.302 8.030 0.272 RESID 90 (L): N 116.951 116.951 120.581 -3.630 RESID 90 (L): HA 4.456 4.456 4.362 0.094 RESID 90 (L): CA 54.185 54.185 53.385 0.800 RESID 90 (L): CB 41.910 41.910 40.864 1.046 RESID 90 (L): H 7.746 7.746 7.850 -0.104 RESID 91 (K): N 118.722 118.722 121.683 -2.961 RESID 91 (K): HA 4.628 4.628 4.207 0.421 RESID 91 (K): CA 54.315 54.315 55.712 -1.397 RESID 91 (K): CB 34.550 34.550 33.589 0.961 RESID 91 (K): H 8.057 8.057 8.064 -0.007 RESID 92 (H): N 122.221 122.221 121.145 1.076 RESID 92 (H): HA 4.342 4.342 4.316 0.026 RESID 92 (H): CA 56.756 56.756 57.350 -0.594 RESID 92 (H): CB 25.895 25.895 28.394 -2.499 RESID 92 (H): H 10.706 10.706 8.460 2.246 RESID 93 (T): N 110.178 110.178 113.911 -3.733 RESID 93 (T): HA 4.004 4.004 4.433 -0.429 RESID 93 (T): CA 63.018 63.018 60.073 2.945 RESID 93 (T): CB 69.341 69.341 69.609 -0.268 RESID 93 (T): H 7.261 7.261 7.750 -0.489 RESID 94 (G): N 106.990 106.990 108.296 -1.306 RESID 94 (G): CA 45.454 45.454 44.329 1.125 RESID 94 (G): H 7.489 7.489 7.336 0.153 RESID 95 (P): HA 3.804 3.804 4.795 -0.991 RESID 95 (P): CA 62.539 62.539 62.558 -0.019 RESID 95 (P): CB 61.952 61.952 32.357 29.595 RESID 96 (G): N 109.908 109.908 108.134 1.774 RESID 96 (G): CA 44.829 44.829 45.158 -0.329 RESID 96 (G): H 9.271 9.271 8.771 0.500 RESID 97 (I): N 121.176 121.176 123.835 -2.659 RESID 97 (I): HA 4.115 4.115 4.094 0.021 RESID 97 (I): CA 59.311 59.311 62.153 -2.841 RESID 97 (I): CB 37.758 37.758 36.587 1.171 RESID 97 (I): H 6.765 6.765 7.485 -0.720 RESID 98 (L): N 128.477 128.477 127.174 1.303 RESID 98 (L): HA 4.998 4.998 4.798 0.200 RESID 98 (L): CA 53.233 53.233 54.140 -0.907 RESID 98 (L): CB 43.625 43.625 44.889 -1.264 RESID 98 (L): H 7.872 7.872 8.146 -0.274 RESID 99 (S): N 118.325 118.325 112.420 5.905 RESID 99 (S): HA 5.316 5.316 5.019 0.297 RESID 99 (S): CA 54.909 54.909 57.537 -2.628 RESID 99 (S): CB 65.380 65.380 64.800 0.579 RESID 99 (S): H 8.285 8.285 8.514 -0.229 RESID 100 (M): N 122.826 122.826 119.773 3.053 RESID 100 (M): HA 5.259 5.259 4.459 0.800 RESID 100 (M): CA 53.800 53.800 54.188 -0.388 RESID 100 (M): CB 30.960 30.960 36.321 -5.361 RESID 100 (M): H 8.544 8.544 8.279 0.265 RESID 101 (A): N 125.971 125.971 125.270 0.701 RESID 101 (A): HA 4.276 4.276 4.316 -0.040 RESID 101 (A): CA 51.498 51.498 50.844 0.654 RESID 101 (A): CB 19.403 19.403 19.163 0.240 RESID 101 (A): H 7.999 7.999 8.124 -0.125 RESID 102 (N): N 113.207 113.207 119.635 -6.428 RESID 102 (N): HA 4.576 4.576 4.713 -0.137 RESID 102 (N): CA 53.841 53.841 54.113 -0.272 RESID 102 (N): CB 40.379 40.379 40.820 -0.441 RESID 102 (N): H 8.097 8.097 8.256 -0.159 RESID 103 (A): N 123.056 123.056 119.966 3.090 RESID 103 (A): HA 4.785 4.785 4.480 0.305 RESID 103 (A): CA 50.154 50.154 52.489 -2.335 RESID 103 (A): CB 19.029 19.029 18.783 0.246 RESID 103 (A): H 8.787 8.787 7.892 0.895 RESID 104 (G): N 108.942 108.942 109.330 -0.388 RESID 104 (G): CA 43.409 43.409 45.181 -1.772 RESID 104 (G): H 8.111 8.111 8.399 -0.288 RESID 105 (P): HA 4.327 4.327 4.352 -0.025 RESID 105 (P): CA 63.883 63.883 63.196 0.687 RESID 105 (P): CB 31.902 31.902 29.368 2.534 RESID 106 (N): N 118.866 118.866 115.684 3.182 RESID 106 (N): HA 3.997 3.997 4.481 -0.484 RESID 106 (N): CA 54.103 54.103 53.314 0.789 RESID 106 (N): CB 36.992 36.992 39.263 -2.271 RESID 106 (N): H 8.866 8.866 8.262 0.604 RESID 107 (T): N 109.971 109.971 108.803 1.168 RESID 107 (T): HA 4.434 4.434 3.746 0.688 RESID 107 (T): CA 60.040 60.040 63.670 -3.630 RESID 107 (T): CB 39.196 39.196 66.960 -27.764 RESID 107 (T): H 10.165 10.165 8.872 1.293 RESID 108 (N): N 120.251 120.251 119.678 0.573 RESID 108 (N): HA 4.215 4.215 4.492 -0.277 RESID 108 (N): CA 55.448 55.448 52.726 2.722 RESID 108 (N): CB 39.600 39.600 36.480 3.120 RESID 108 (N): H 7.349 7.349 7.658 -0.309 RESID 109 (G): N 110.632 110.632 109.015 1.617 RESID 109 (G): CA 46.039 46.039 46.556 -0.517 RESID 109 (G): H 9.188 9.188 8.278 0.910 RESID 110 (S): N 116.806 116.806 113.909 2.897 RESID 110 (S): HA 4.698 4.698 4.676 0.022 RESID 110 (S): CA 57.454 57.454 57.273 0.181 RESID 110 (S): CB 65.964 65.964 63.082 2.882 RESID 110 (S): H 8.738 8.738 8.272 0.466 RESID 111 (Q): N 124.263 124.263 120.729 3.534 RESID 111 (Q): HA 5.168 5.168 4.391 0.777 RESID 111 (Q): CA 57.494 57.494 54.034 3.460 RESID 111 (Q): CB 31.632 31.632 27.604 4.028 RESID 111 (Q): H 8.388 8.388 8.381 0.007 RESID 112 (F): N 117.560 117.560 118.995 -1.435 RESID 112 (F): HA 5.714 5.714 3.848 1.866 RESID 112 (F): CA 55.447 55.447 57.865 -2.418 RESID 112 (F): CB 43.000 43.000 39.076 3.924 RESID 112 (F): H 8.058 8.058 7.529 0.529 RESID 113 (F): N 116.199 116.199 113.431 2.768 RESID 113 (F): HA 5.670 5.670 4.787 0.883 RESID 113 (F): CA 54.437 54.437 54.656 -0.219 RESID 113 (F): CB 42.617 42.617 40.819 1.798 RESID 113 (F): H 9.795 9.795 7.918 1.877 RESID 114 (I): N 118.391 118.391 120.473 -2.082 RESID 114 (I): HA 4.794 4.794 4.550 0.244 RESID 114 (I): CA 60.060 60.060 60.718 -0.658 RESID 114 (I): CB 40.162 40.162 39.770 0.392 RESID 114 (I): H 9.098 9.098 8.326 0.772 RESID 115 (C): N 125.271 125.271 128.646 -3.375 RESID 115 (C): HA 4.752 4.752 4.437 0.315 RESID 115 (C): CA 60.672 60.672 58.224 2.448 RESID 115 (C): CB 58.569 58.569 25.281 33.288 RESID 115 (C): H 9.597 9.597 8.548 1.049 RESID 116 (T): N 115.478 115.478 116.874 -1.396 RESID 116 (T): HA 4.324 4.324 4.107 0.217 RESID 116 (T): CA 60.720 60.720 64.003 -3.283 RESID 116 (T): CB 66.502 66.502 68.717 -2.215 RESID 116 (T): H 8.947 8.947 8.408 0.539 RESID 117 (A): N 121.996 121.996 122.767 -0.771 RESID 117 (A): HA 4.358 4.358 4.493 -0.135 RESID 117 (A): CA 50.511 50.511 50.654 -0.143 RESID 117 (A): CB 22.608 22.608 21.396 1.212 RESID 117 (A): H 7.602 7.602 7.358 0.244 RESID 118 (K): N 119.550 119.550 121.895 -2.345 RESID 118 (K): HA 3.779 3.779 3.941 -0.162 RESID 118 (K): CA 57.664 57.664 57.271 0.393 RESID 118 (K): CB 32.499 32.499 31.413 1.086 RESID 118 (K): H 8.690 8.690 8.484 0.206 RESID 119 (T): N 118.759 118.759 118.618 0.141 RESID 119 (T): HA 3.623 3.623 1.917 1.706 RESID 119 (T): CA 57.088 57.088 59.169 -2.081 RESID 119 (T): H 7.328 7.328 7.922 -0.594 RESID 120 (E): N 124.407 124.407 122.213 2.194 RESID 120 (E): HA 4.120 4.120 3.979 0.141 RESID 120 (E): CA 59.072 59.072 58.352 0.719 RESID 120 (E): H 9.092 9.092 7.202 1.890 RESID 121 (W): N 117.495 117.495 119.259 -1.764 RESID 121 (W): HA 4.653 4.653 4.405 0.248 RESID 121 (W): CA 59.461 59.461 58.191 1.270 RESID 121 (W): CB 26.750 26.750 28.215 -1.465 RESID 121 (W): H 7.251 7.251 7.466 -0.215 RESID 122 (L): N 119.528 119.528 119.604 -0.076 RESID 122 (L): HA 4.251 4.251 3.998 0.253 RESID 122 (L): CA 54.500 54.500 56.712 -2.212 RESID 122 (L): CB 38.899 38.899 41.482 -2.583 RESID 122 (L): H 7.019 7.019 6.802 0.217 RESID 123 (D): N 121.832 121.832 117.235 4.597 RESID 123 (D): HA 5.165 5.165 4.318 0.847 RESID 123 (D): CA 55.856 55.856 55.233 0.623 RESID 123 (D): CB 39.372 39.372 40.101 -0.729 RESID 123 (D): H 7.607 7.607 7.867 -0.260 RESID 124 (G): N 110.836 110.836 106.023 4.813 RESID 124 (G): CA 45.023 45.023 46.138 -1.115 RESID 124 (G): H 9.522 9.522 8.725 0.797 RESID 125 (K): N 115.016 115.016 118.012 -2.996 RESID 125 (K): HA 4.109 4.109 4.078 0.031 RESID 125 (K): CA 56.248 56.248 56.591 -0.343 RESID 125 (K): CB 35.389 35.389 32.534 2.855 RESID 125 (K): H 7.727 7.727 8.305 -0.578 RESID 126 (H): N 119.223 119.223 114.349 4.874 RESID 126 (H): HA 4.799 4.799 4.855 -0.056 RESID 126 (H): CA 54.559 54.559 54.634 -0.075 RESID 126 (H): H 7.571 7.571 7.610 -0.039 RESID 127 (V): N 124.730 124.730 121.376 3.354 RESID 127 (V): HA 4.258 4.258 4.442 -0.184 RESID 127 (V): CA 63.647 63.647 61.277 2.370 RESID 127 (V): CB 33.416 33.416 32.637 0.779 RESID 127 (V): H 8.474 8.474 8.746 -0.272 RESID 128 (V): N 132.814 132.814 127.914 4.900 RESID 128 (V): HA 4.150 4.150 4.452 -0.302 RESID 128 (V): CB 31.369 31.369 32.724 -1.355 RESID 128 (V): H 9.470 9.470 8.665 0.805 RESID 129 (F): N 117.478 117.478 120.804 -3.326 RESID 129 (F): HA 5.253 5.253 5.024 0.229 RESID 129 (F): CA 55.907 55.907 56.183 -0.276 RESID 129 (F): CB 42.456 42.456 39.610 2.846 RESID 129 (F): H 8.086 8.086 8.375 -0.289 RESID 130 (G): N 110.497 110.497 107.251 3.246 RESID 130 (G): CA 46.394 46.394 45.503 0.891 RESID 130 (G): H 7.297 7.297 7.736 -0.439 RESID 131 (K): N 115.059 115.059 116.877 -1.818 RESID 131 (K): HA 5.207 5.207 4.922 0.285 RESID 131 (K): CA 54.795 54.795 55.822 -1.027 RESID 131 (K): CB 35.852 35.852 35.748 0.104 RESID 131 (K): H 8.353 8.353 8.267 0.086 RESID 132 (V): N 123.802 123.802 125.557 -1.755 RESID 132 (V): HA 3.888 3.888 3.961 -0.073 RESID 132 (V): CA 63.947 63.947 65.044 -1.097 RESID 132 (V): CB 32.547 32.547 31.564 0.983 RESID 132 (V): H 9.015 9.015 8.563 0.452 RESID 133 (K): N 131.324 131.324 128.426 2.898 RESID 133 (K): HA 4.424 4.424 4.211 0.213 RESID 133 (K): CA 56.659 56.659 56.742 -0.083 RESID 133 (K): CB 33.867 33.867 33.397 0.470 RESID 133 (K): H 9.469 9.469 8.810 0.659 RESID 134 (E): N 118.178 118.178 115.475 2.703 RESID 134 (E): HA 4.559 4.559 4.417 0.142 RESID 134 (E): CA 55.148 55.148 55.974 -0.826 RESID 134 (E): CB 32.736 32.736 33.051 -0.315 RESID 134 (E): H 7.543 7.543 7.573 -0.030 RESID 135 (G): N 107.767 107.767 110.927 -3.160 RESID 135 (G): CA 45.867 45.867 45.349 0.518 RESID 135 (G): H 8.693 8.693 8.766 -0.073 RESID 136 (M): N 122.307 122.307 119.446 2.861 RESID 136 (M): HA 4.437 4.437 4.104 0.333 RESID 136 (M): CA 56.659 56.659 56.407 0.251 RESID 136 (M): CB 30.025 30.025 32.018 -1.993 RESID 136 (M): H 8.790 8.790 8.400 0.390 RESID 137 (N): N 114.221 114.221 117.500 -3.279 RESID 137 (N): HA 4.450 4.450 4.436 0.014 RESID 137 (N): CA 55.926 55.926 56.295 -0.369 RESID 137 (N): CB 35.817 35.817 38.226 -2.409 RESID 137 (N): H 8.849 8.849 8.476 0.373 RESID 138 (I): N 123.949 123.949 118.706 5.243 RESID 138 (I): HA 3.750 3.750 3.873 -0.123 RESID 138 (I): CA 61.331 61.331 63.176 -1.845 RESID 138 (I): CB 34.340 34.340 37.054 -2.714 RESID 138 (I): H 7.642 7.642 7.608 0.034 RESID 139 (V): N 121.654 121.654 117.951 3.703 RESID 139 (V): HA 3.844 3.844 3.707 0.137 RESID 139 (V): CA 66.031 66.031 66.255 -0.224 RESID 139 (V): CB 30.976 30.976 31.403 -0.427 RESID 139 (V): H 7.244 7.244 7.746 -0.502 RESID 140 (E): N 117.078 117.078 118.990 -1.912 RESID 140 (E): HA 4.043 4.043 4.191 -0.148 RESID 140 (E): CA 59.162 59.162 58.740 0.422 RESID 140 (E): CB 29.419 29.419 29.451 -0.032 RESID 140 (E): H 8.291 8.291 7.540 0.751 RESID 141 (A): N 120.813 120.813 122.703 -1.890 RESID 141 (A): HA 4.061 4.061 4.130 -0.069 RESID 141 (A): CA 54.729 54.729 54.774 -0.045 RESID 141 (A): CB 18.016 18.016 18.419 -0.403 RESID 141 (A): H 7.495 7.495 7.727 -0.232 RESID 142 (M): N 117.301 117.301 117.772 -0.471 RESID 142 (M): HA 3.938 3.938 4.266 -0.328 RESID 142 (M): CA 59.610 59.610 59.328 0.282 RESID 142 (M): CB 33.678 33.678 32.441 1.237 RESID 142 (M): H 8.259 8.259 7.952 0.307 RESID 143 (E): N 116.052 116.052 117.076 -1.024 RESID 143 (E): HA 3.716 3.716 4.036 -0.320 RESID 143 (E): CA 59.182 59.182 58.980 0.202 RESID 143 (E): CB 30.271 30.271 28.752 1.519 RESID 143 (E): H 7.832 7.832 8.151 -0.319 RESID 144 (R): N 114.357 114.357 119.409 -5.052 RESID 144 (R): HA 3.922 3.922 4.040 -0.118 RESID 144 (R): CA 57.542 57.542 57.931 -0.389 RESID 144 (R): CB 29.303 29.303 29.184 0.119 RESID 144 (R): H 7.034 7.034 7.302 -0.268 RESID 145 (F): N 115.146 115.146 116.427 -1.281 RESID 145 (F): HA 4.793 4.793 4.842 -0.049 RESID 145 (F): CA 57.614 57.614 56.874 0.740 RESID 145 (F): CB 38.913 38.913 39.280 -0.367 RESID 145 (F): H 7.624 7.624 8.145 -0.521 RESID 146 (G): N 104.498 104.498 107.033 -2.535 RESID 146 (G): CA 44.149 44.149 43.498 0.650 RESID 146 (G): H 7.514 7.514 7.417 0.097 RESID 147 (S): N 109.815 109.815 116.652 -6.837 RESID 147 (S): HA 4.755 4.755 4.813 -0.058 RESID 147 (S): CA 58.033 58.033 57.227 0.806 RESID 147 (S): H 8.190 8.190 8.715 -0.525 RESID 148 (R): N 119.789 119.789 125.253 -5.464 RESID 148 (R): HA 4.167 4.167 4.006 0.161 RESID 148 (R): CA 59.491 59.491 58.848 0.643 RESID 148 (R): CB 29.662 29.662 29.789 -0.127 RESID 148 (R): H 8.795 8.795 8.897 -0.102 RESID 149 (N): N 111.378 111.378 114.847 -3.469 RESID 149 (N): HA 4.834 4.834 4.576 0.258 RESID 149 (N): CA 52.120 52.120 53.957 -1.837 RESID 149 (N): CB 38.241 38.241 38.745 -0.504 RESID 149 (N): H 7.841 7.841 8.157 -0.316 RESID 150 (G): N 109.893 109.893 107.863 2.030 RESID 150 (G): CA 44.897 44.897 44.969 -0.072 RESID 150 (G): H 8.040 8.040 8.072 -0.032 RESID 151 (K): N 119.608 119.608 121.623 -2.015 RESID 151 (K): HA 4.405 4.405 4.257 0.148 RESID 151 (K): CA 57.045 57.045 57.356 -0.311 RESID 151 (K): CB 32.269 32.269 33.030 -0.761 RESID 151 (K): H 7.525 7.525 8.020 -0.495 RESID 152 (T): N 116.317 116.317 109.939 6.378 RESID 152 (T): HA 5.532 5.532 4.735 0.797 RESID 152 (T): CA 59.953 59.953 60.797 -0.844 RESID 152 (T): CB 71.108 71.108 71.788 -0.680 RESID 152 (T): H 8.823 8.823 8.000 0.823 RESID 153 (S): N 116.804 116.804 117.272 -0.468 RESID 153 (S): HA 4.456 4.456 4.444 0.012 RESID 153 (S): CA 58.712 58.712 60.165 -1.453 RESID 153 (S): CB 63.477 63.477 64.059 -0.582 RESID 153 (S): H 9.412 9.412 9.050 0.362 RESID 154 (K): N 119.068 119.068 121.143 -2.075 RESID 154 (K): HA 4.532 4.532 4.372 0.160 RESID 154 (K): CA 54.400 54.400 56.008 -1.609 RESID 154 (K): CB 38.406 38.406 33.553 4.853 RESID 154 (K): H 7.527 7.527 7.538 -0.011 RESID 155 (K): N 121.541 121.541 121.908 -0.367 RESID 155 (K): HA 4.313 4.313 4.530 -0.217 RESID 155 (K): CA 56.147 56.147 54.898 1.249 RESID 155 (K): CB 31.988 31.988 32.661 -0.673 RESID 155 (K): H 8.791 8.791 8.461 0.330 RESID 156 (I): N 133.980 133.980 130.179 3.801 RESID 156 (I): HA 5.093 5.093 4.863 0.230 RESID 156 (I): CA 59.264 59.264 60.854 -1.590 RESID 156 (I): CB 36.840 36.840 38.070 -1.230 RESID 156 (I): H 9.606 9.606 8.762 0.844 RESID 157 (T): N 116.977 116.977 119.111 -2.134 RESID 157 (T): HA 5.274 5.274 4.842 0.432 RESID 157 (T): CA 59.475 59.475 59.781 -0.306 RESID 157 (T): CB 72.475 72.475 71.593 0.882 RESID 157 (T): H 9.233 9.233 8.041 1.192 RESID 158 (I): N 121.529 121.529 121.640 -0.111 RESID 158 (I): HA 4.242 4.242 5.015 -0.773 RESID 158 (I): CA 60.868 60.868 60.362 0.506 RESID 158 (I): CB 36.790 36.790 39.837 -3.047 RESID 158 (I): H 8.580 8.580 8.469 0.111 RESID 159 (A): N 132.313 132.313 130.884 1.429 RESID 159 (A): HA 4.124 4.124 4.324 -0.200 RESID 159 (A): CA 54.073 54.073 53.596 0.477 RESID 159 (A): CB 19.013 19.013 19.793 -0.780 RESID 159 (A): H 8.873 8.873 8.915 -0.042 RESID 160 (D): N 111.257 111.257 116.530 -5.273 RESID 160 (D): HA 4.890 4.890 4.790 0.100 RESID 160 (D): CA 52.639 52.639 53.602 -0.963 RESID 160 (D): CB 43.587 43.587 43.373 0.214 RESID 160 (D): H 8.066 8.066 7.852 0.214 RESID 161 (C): N 115.837 115.837 118.905 -3.068 RESID 161 (C): HA 4.544 4.544 4.074 0.470 RESID 161 (C): CA 55.148 55.148 56.169 -1.021 RESID 161 (C): CB 31.137 31.137 31.828 -0.691 RESID 161 (C): H 8.591 8.591 8.355 0.236 RESID 162 (G): N 103.888 103.888 107.763 -3.875 RESID 162 (G): CA 45.349 45.349 45.152 0.197 RESID 162 (G): H 6.844 6.844 7.702 -0.858 RESID 163 (Q): N 120.718 120.718 121.227 -0.509 RESID 163 (Q): HA 5.069 5.069 4.064 1.005 RESID 163 (Q): CA 54.809 54.809 56.565 -1.756 RESID 163 (Q): CB 30.590 30.590 28.303 2.287 RESID 163 (Q): H 9.066 9.066 8.439 0.627 RESID 164 (L): N 125.816 125.816 127.701 -1.885 RESID 164 (L): HA 4.607 4.607 3.930 0.677 RESID 164 (L): CA 54.739 54.739 57.342 -2.603 RESID 164 (L): CB 43.362 43.362 41.316 2.046 RESID 164 (L): H 8.593 8.593 9.014 -0.421 N HA C CA CB H RESID 3 (N): 2.750 -0.103 ----- 0.035 -2.661 0.124 RESID 4 (P): ----- 0.296 ----- -0.076 0.503 ----- RESID 5 (T): -3.037 0.652 ----- -1.141 -29.356 0.598 RESID 6 (V): -2.148 0.547 ----- -0.225 2.008 0.664 RESID 7 (F): 2.872 0.666 ----- -0.022 0.435 1.477 RESID 8 (F): -0.736 0.990 ----- -3.875 1.499 1.183 RESID 9 (D): -0.945 0.936 ----- -0.441 -0.062 0.902 RESID 10 (I): -1.092 0.697 ----- -3.110 0.294 0.763 RESID 11 (A): 2.426 -0.141 ----- 0.676 29.163 0.604 RESID 12 (V): -0.219 -0.033 ----- -1.160 -0.847 0.134 RESID 13 (D): 3.086 0.035 ----- 0.119 -0.394 0.788 RESID 14 (G): -2.990 ----- ----- 0.100 ----- -0.015 RESID 15 (E): -0.697 0.174 ----- -0.550 0.462 0.305 RESID 16 (P): ----- -0.351 ----- 1.543 29.946 ----- RESID 17 (L): 1.614 0.569 ----- -1.299 1.626 0.237 RESID 18 (G): -2.649 ----- ----- 0.171 ----- -0.249 RESID 19 (R): -1.117 0.765 ----- -0.056 0.081 -0.018 RESID 20 (V): 2.200 -0.206 ----- -0.874 2.478 0.576 RESID 21 (S): -0.886 0.222 ----- -0.328 -28.942 0.880 RESID 22 (F): 1.151 -0.080 ----- -1.498 -1.387 0.226 RESID 23 (E): 0.146 0.161 ----- 0.148 0.959 -0.315 RESID 24 (L): -5.441 0.113 ----- -2.980 0.333 0.125 RESID 25 (F): 1.322 0.327 ----- -2.871 -0.540 -0.383 RESID 26 (A): 2.892 -0.490 ----- -0.202 0.094 0.424 RESID 27 (D): -2.574 -0.244 ----- -1.047 -1.903 0.793 RESID 28 (K): -0.006 0.070 ----- -0.729 0.919 -0.418 RESID 29 (V): -1.682 -0.212 ----- -0.965 0.019 0.116 RESID 30 (P): ----- 0.123 ----- 0.502 -0.816 ----- RESID 31 (K): 4.436 -0.044 ----- 1.373 0.728 1.986 RESID 32 (T): 11.349 0.026 ----- -27.996 -29.372 2.746 RESID 33 (A): 0.441 -0.425 ----- 0.435 -0.209 0.765 RESID 34 (E): -0.935 0.629 ----- -2.668 28.468 -0.506 RESID 35 (N): -2.591 -0.448 ----- 0.687 1.537 -0.265 RESID 36 (F): -3.849 -0.219 ----- 0.538 0.727 -0.763 RESID 37 (R): 0.540 -0.319 ----- 0.987 -0.525 -0.047 RESID 38 (A): -3.900 -0.007 ----- -0.554 0.012 0.376 RESID 39 (L): 1.814 -0.121 ----- 0.137 -0.940 0.578 RESID 40 (S): 4.041 0.515 ----- 0.593 0.277 0.035 RESID 41 (T): -3.941 0.347 ----- -1.642 0.243 -0.244 RESID 42 (G): -0.814 ----- ----- 0.408 ----- -0.036 RESID 43 (E): -3.824 0.211 ----- -0.193 0.867 0.164 RESID 44 (K): -1.026 0.304 ----- -3.088 -2.134 1.291 RESID 45 (G): -0.091 ----- ----- -0.641 ----- -0.307 RESID 46 (F): -1.710 -0.156 ----- -2.032 0.453 -1.101 RESID 47 (G): -2.511 ----- ----- 0.740 ----- -0.881 RESID 48 (Y): -3.992 -0.572 ----- 1.082 -0.395 -1.118 RESID 49 (K): 1.585 -0.126 ----- 3.176 -0.664 1.202 RESID 50 (G): 3.234 ----- ----- -0.716 ----- 0.955 RESID 51 (S): 0.112 -0.194 ----- 1.343 -2.047 0.464 RESID 52 (C): -6.635 1.260 ----- -3.428 3.148 1.136 RESID 53 (F): 3.321 0.355 ----- -0.424 -2.447 0.793 RESID 54 (H): 0.596 0.085 ----- -0.346 -1.626 -0.715 RESID 55 (R): 5.359 0.522 ----- -0.120 -1.112 -0.983 RESID 56 (I): 3.406 0.184 ----- 0.367 0.669 0.860 RESID 57 (I): 1.479 0.324 ----- -0.060 0.053 0.910 RESID 58 (P): ----- -0.188 ----- -0.075 1.958 ----- RESID 59 (G): 5.194 ----- ----- -0.536 ----- 1.388 RESID 60 (F): -3.143 0.191 ----- -1.624 -3.482 0.217 RESID 61 (M): -0.200 0.323 ----- -0.388 1.292 0.324 RESID 62 (C): -4.795 0.077 ----- -0.514 30.868 -0.133 RESID 63 (Q): 7.861 0.717 ----- -0.833 -2.386 0.777 RESID 64 (G): -1.865 ----- ----- 1.095 ----- 0.130 RESID 65 (G): -1.540 ----- ----- 2.950 ----- 1.521 RESID 66 (D): 6.408 -0.186 ----- -1.419 -3.672 2.030 RESID 67 (F): 1.536 -0.292 ----- -2.877 -0.309 -1.317 RESID 68 (T): -6.331 0.262 ----- -2.151 -0.526 -0.003 RESID 69 (R): 3.280 0.000 ----- -0.076 28.779 1.061 RESID 70 (H): -1.046 -0.319 ----- 2.007 27.828 -0.711 RESID 71 (N): -7.669 0.203 ----- -1.266 1.188 -1.151 RESID 72 (G): 5.574 ----- ----- -1.395 ----- 0.835 RESID 73 (T): -0.387 0.060 ----- -0.330 -28.351 -0.015 RESID 74 (G): 4.516 ----- ----- 1.087 ----- 1.149 RESID 75 (G): 2.023 ----- ----- -1.530 ----- 0.069 RESID 76 (K): -4.349 -0.039 ----- 0.688 -1.414 -0.995 RESID 77 (S): -1.987 0.226 ----- -0.706 -22.834 ----- RESID 78 (I): -3.111 0.303 ----- 1.224 0.872 0.892 RESID 79 (Y): -0.814 0.010 ----- -2.183 -0.181 0.018 RESID 80 (G): -2.623 ----- ----- -2.767 ----- -1.146 RESID 81 (E): 0.686 -0.715 ----- 3.337 -2.242 0.549 RESID 82 (K): ----- 1.016 ----- -2.438 2.979 0.010 RESID 83 (F): 2.866 0.170 ----- -0.499 0.631 1.171 RESID 84 (E): 0.900 -0.349 ----- 1.430 -2.203 0.934 RESID 85 (D): -1.498 -0.054 ----- -1.384 -0.933 0.477 RESID 86 (E): 8.267 -0.448 ----- 2.920 0.625 0.656 RESID 87 (N): -7.076 0.131 ----- 0.715 -0.548 -0.846 RESID 88 (F): -4.065 1.003 ----- -0.683 0.112 0.320 RESID 89 (I): -2.429 -0.194 ----- 0.748 1.285 0.272 RESID 90 (L): -3.630 0.094 ----- 0.800 1.046 -0.104 RESID 91 (K): -2.961 0.421 ----- -1.397 0.961 -0.007 RESID 92 (H): 1.076 0.026 ----- -0.594 -2.499 2.246 RESID 93 (T): -3.733 -0.429 ----- 2.945 -0.268 -0.489 RESID 94 (G): -1.306 ----- ----- 1.125 ----- 0.153 RESID 95 (P): ----- -0.991 ----- -0.019 29.595 ----- RESID 96 (G): 1.774 ----- ----- -0.329 ----- 0.500 RESID 97 (I): -2.659 0.021 ----- -2.841 1.171 -0.720 RESID 98 (L): 1.303 0.200 ----- -0.907 -1.264 -0.274 RESID 99 (S): 5.905 0.297 ----- -2.628 0.579 -0.229 RESID 100 (M): 3.053 0.800 ----- -0.388 -5.361 0.265 RESID 101 (A): 0.701 -0.040 ----- 0.654 0.240 -0.125 RESID 102 (N): -6.428 -0.137 ----- -0.272 -0.441 -0.159 RESID 103 (A): 3.090 0.305 ----- -2.335 0.246 0.895 RESID 104 (G): -0.388 ----- ----- -1.772 ----- -0.288 RESID 105 (P): ----- -0.025 ----- 0.687 2.534 ----- RESID 106 (N): 3.182 -0.484 ----- 0.789 -2.271 0.604 RESID 107 (T): 1.168 0.688 ----- -3.630 -27.764 1.293 RESID 108 (N): 0.573 -0.277 ----- 2.722 3.120 -0.309 RESID 109 (G): 1.617 ----- ----- -0.517 ----- 0.910 RESID 110 (S): 2.897 0.022 ----- 0.181 2.882 0.466 RESID 111 (Q): 3.534 0.777 ----- 3.460 4.028 0.007 RESID 112 (F): -1.435 1.866 ----- -2.418 3.924 0.529 RESID 113 (F): 2.768 0.883 ----- -0.219 1.798 1.877 RESID 114 (I): -2.082 0.244 ----- -0.658 0.392 0.772 RESID 115 (C): -3.375 0.315 ----- 2.448 33.288 1.049 RESID 116 (T): -1.396 0.217 ----- -3.283 -2.215 0.539 RESID 117 (A): -0.771 -0.135 ----- -0.143 1.212 0.244 RESID 118 (K): -2.345 -0.162 ----- 0.393 1.086 0.206 RESID 119 (T): 0.141 1.706 ----- -2.081 ----- -0.594 RESID 120 (E): 2.194 0.141 ----- 0.719 ----- 1.890 RESID 121 (W): -1.764 0.248 ----- 1.270 -1.465 -0.215 RESID 122 (L): -0.076 0.253 ----- -2.212 -2.583 0.217 RESID 123 (D): 4.597 0.847 ----- 0.623 -0.729 -0.260 RESID 124 (G): 4.813 ----- ----- -1.115 ----- 0.797 RESID 125 (K): -2.996 0.031 ----- -0.343 2.855 -0.578 RESID 126 (H): 4.874 -0.056 ----- -0.075 ----- -0.039 RESID 127 (V): 3.354 -0.184 ----- 2.370 0.779 -0.272 RESID 128 (V): 4.900 -0.302 ----- ----- -1.355 0.805 RESID 129 (F): -3.326 0.229 ----- -0.276 2.846 -0.289 RESID 130 (G): 3.246 ----- ----- 0.891 ----- -0.439 RESID 131 (K): -1.818 0.285 ----- -1.027 0.104 0.086 RESID 132 (V): -1.755 -0.073 ----- -1.097 0.983 0.452 RESID 133 (K): 2.898 0.213 ----- -0.083 0.470 0.659 RESID 134 (E): 2.703 0.142 ----- -0.826 -0.315 -0.030 RESID 135 (G): -3.160 ----- ----- 0.518 ----- -0.073 RESID 136 (M): 2.861 0.333 ----- 0.251 -1.993 0.390 RESID 137 (N): -3.279 0.014 ----- -0.369 -2.409 0.373 RESID 138 (I): 5.243 -0.123 ----- -1.845 -2.714 0.034 RESID 139 (V): 3.703 0.137 ----- -0.224 -0.427 -0.502 RESID 140 (E): -1.912 -0.148 ----- 0.422 -0.032 0.751 RESID 141 (A): -1.890 -0.069 ----- -0.045 -0.403 -0.232 RESID 142 (M): -0.471 -0.328 ----- 0.282 1.237 0.307 RESID 143 (E): -1.024 -0.320 ----- 0.202 1.519 -0.319 RESID 144 (R): -5.052 -0.118 ----- -0.389 0.119 -0.268 RESID 145 (F): -1.281 -0.049 ----- 0.740 -0.367 -0.521 RESID 146 (G): -2.535 ----- ----- 0.650 ----- 0.097 RESID 147 (S): -6.837 -0.058 ----- 0.806 ----- -0.525 RESID 148 (R): -5.464 0.161 ----- 0.643 -0.127 -0.102 RESID 149 (N): -3.469 0.258 ----- -1.837 -0.504 -0.316 RESID 150 (G): 2.030 ----- ----- -0.072 ----- -0.032 RESID 151 (K): -2.015 0.148 ----- -0.311 -0.761 -0.495 RESID 152 (T): 6.378 0.797 ----- -0.844 -0.680 0.823 RESID 153 (S): -0.468 0.012 ----- -1.453 -0.582 0.362 RESID 154 (K): -2.075 0.160 ----- -1.609 4.853 -0.011 RESID 155 (K): -0.367 -0.217 ----- 1.249 -0.673 0.330 RESID 156 (I): 3.801 0.230 ----- -1.590 -1.230 0.844 RESID 157 (T): -2.134 0.432 ----- -0.306 0.882 1.192 RESID 158 (I): -0.111 -0.773 ----- 0.506 -3.047 0.111 RESID 159 (A): 1.429 -0.200 ----- 0.477 -0.780 -0.042 RESID 160 (D): -5.273 0.100 ----- -0.963 0.214 0.214 RESID 161 (C): -3.068 0.470 ----- -1.021 -0.691 0.236 RESID 162 (G): -3.875 ----- ----- 0.197 ----- -0.858 RESID 163 (Q): -0.509 1.005 ----- -1.756 2.287 0.627 RESID 164 (L): -1.885 0.677 ----- -2.603 2.046 -0.421 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 155 Average Difference: 0.105 +/- 3.359 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 186 Average Difference: -0.145 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 162 Average Difference: 0.508 +/- 2.601 ppm DATA CS_STAT_INFO CB RMS: 9.432 ppm Count: 136 Average Difference: -0.528 +/- 9.452 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 155 Average Difference: -0.254 +/- 0.713 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.496 -0.320 RESID 2 (V): CA 61.492 61.492 62.252 -0.760 RESID 2 (V): CB 33.126 33.126 34.888 -1.762 RESID 3 (N): N 126.515 126.515 124.650 1.865 RESID 3 (N): HA 5.137 5.137 5.236 -0.099 RESID 3 (N): CA 51.008 51.008 51.766 -0.758 RESID 3 (N): CB 37.799 37.799 39.792 -1.993 RESID 3 (N): H 8.600 8.600 8.647 -0.047 RESID 4 (P): HA 4.753 4.753 4.681 0.072 RESID 4 (P): CA 62.669 62.669 62.971 -0.302 RESID 4 (P): CB 33.138 33.138 33.052 0.086 RESID 5 (T): N 114.826 114.826 116.064 -1.238 RESID 5 (T): HA 5.716 5.716 4.960 0.756 RESID 5 (T): CA 60.698 60.698 61.473 -0.775 RESID 5 (T): CB 41.142 41.142 71.760 -30.618 RESID 5 (T): H 8.771 8.771 8.176 0.595 RESID 6 (V): N 120.113 120.113 124.658 -4.545 RESID 6 (V): HA 5.339 5.339 5.554 -0.215 RESID 6 (V): CA 58.797 58.797 59.006 -0.209 RESID 6 (V): CB 36.135 36.135 35.507 0.628 RESID 6 (V): H 8.741 8.741 8.519 0.222 RESID 7 (F): N 118.968 118.968 123.484 -4.516 RESID 7 (F): HA 5.895 5.895 5.128 0.767 RESID 7 (F): CA 55.688 55.688 55.004 0.684 RESID 7 (F): CB 43.043 43.043 41.702 1.341 RESID 7 (F): H 8.954 8.954 8.076 0.878 RESID 8 (F): N 116.774 116.774 120.383 -3.609 RESID 8 (F): HA 5.317 5.317 4.650 0.667 RESID 8 (F): CA 53.423 53.423 57.272 -3.849 RESID 8 (F): CB 42.870 42.870 41.427 1.443 RESID 8 (F): H 9.540 9.540 8.648 0.892 RESID 9 (D): N 123.959 123.959 124.513 -0.554 RESID 9 (D): HA 5.533 5.533 4.640 0.893 RESID 9 (D): CA 54.765 54.765 55.593 -0.828 RESID 9 (D): CB 41.313 41.313 41.212 0.101 RESID 9 (D): H 9.266 9.266 8.856 0.410 RESID 10 (I): N 124.122 124.122 126.627 -2.505 RESID 10 (I): HA 5.172 5.172 4.556 0.616 RESID 10 (I): CA 58.159 58.159 60.066 -1.907 RESID 10 (I): CB 37.703 37.703 36.769 0.934 RESID 10 (I): H 9.030 9.030 8.303 0.727 RESID 11 (A): N 132.244 132.244 131.556 0.688 RESID 11 (A): HA 5.165 5.165 4.852 0.313 RESID 11 (A): CA 50.664 50.664 50.190 0.474 RESID 11 (A): CB 52.561 52.561 22.854 29.707 RESID 11 (A): H 9.603 9.603 9.148 0.455 RESID 12 (V): N 118.199 118.199 120.856 -2.657 RESID 12 (V): HA 4.511 4.511 4.878 -0.367 RESID 12 (V): CA 60.426 60.426 60.116 0.310 RESID 12 (V): CB 33.181 33.181 32.454 0.727 RESID 12 (V): H 8.943 8.943 8.726 0.217 RESID 13 (D): N 130.748 130.748 130.073 0.675 RESID 13 (D): HA 4.320 4.320 4.269 0.051 RESID 13 (D): CA 55.826 55.826 55.401 0.424 RESID 13 (D): CB 39.835 39.835 40.062 -0.227 RESID 13 (D): H 9.846 9.846 8.907 0.939 RESID 14 (G): N 101.493 101.493 103.697 -2.204 RESID 14 (G): CA 45.082 45.082 44.965 0.117 RESID 14 (G): H 8.558 8.558 8.637 -0.079 RESID 15 (E): N 123.014 123.014 123.474 -0.460 RESID 15 (E): HA 4.836 4.836 4.702 0.134 RESID 15 (E): CA 52.753 52.753 52.770 -0.017 RESID 15 (E): CB 30.236 30.236 30.280 -0.044 RESID 15 (E): H 8.046 8.046 7.660 0.386 RESID 16 (P): HA 4.176 4.176 4.579 -0.403 RESID 16 (P): CA 64.546 64.546 63.008 1.538 RESID 16 (P): CB 62.111 62.111 32.417 29.694 RESID 17 (L): N 125.784 125.784 123.928 1.856 RESID 17 (L): HA 4.687 4.687 4.087 0.600 RESID 17 (L): CA 55.348 55.348 56.672 -1.324 RESID 17 (L): CB 44.157 44.157 42.517 1.640 RESID 17 (L): H 9.189 9.189 8.975 0.214 RESID 18 (G): N 102.200 102.200 104.707 -2.507 RESID 18 (G): CA 44.969 44.969 44.942 0.027 RESID 18 (G): H 7.256 7.256 7.364 -0.108 RESID 19 (R): N 120.995 120.995 122.170 -1.175 RESID 19 (R): HA 5.622 5.622 4.757 0.865 RESID 19 (R): CA 55.015 55.015 55.248 -0.234 RESID 19 (R): CB 33.340 33.340 32.688 0.652 RESID 19 (R): H 8.320 8.320 8.306 0.014 RESID 20 (V): N 126.616 126.616 124.290 2.326 RESID 20 (V): HA 4.603 4.603 4.819 -0.216 RESID 20 (V): CA 59.941 59.941 61.706 -1.765 RESID 20 (V): CB 34.883 34.883 33.405 1.478 RESID 20 (V): H 9.364 9.364 8.675 0.689 RESID 21 (S): N 120.061 120.061 120.352 -0.291 RESID 21 (S): HA 5.515 5.515 5.233 0.282 RESID 21 (S): CA 55.317 55.317 55.570 -0.253 RESID 21 (S): CB 36.773 36.773 65.794 -29.021 RESID 21 (S): H 8.768 8.768 7.919 0.849 RESID 22 (F): N 118.878 118.878 117.447 1.431 RESID 22 (F): HA 5.237 5.237 5.361 -0.124 RESID 22 (F): CA 55.688 55.688 56.820 -1.132 RESID 22 (F): CB 42.574 42.574 43.331 -0.757 RESID 22 (F): H 9.508 9.508 9.286 0.222 RESID 23 (E): N 122.926 122.926 123.448 -0.522 RESID 23 (E): HA 4.749 4.749 4.615 0.134 RESID 23 (E): CA 54.949 54.949 54.901 0.048 RESID 23 (E): CB 31.629 31.629 30.451 1.178 RESID 23 (E): H 8.740 8.740 9.026 -0.286 RESID 24 (L): N 122.262 122.262 127.944 -5.682 RESID 24 (L): HA 4.697 4.697 4.531 0.166 RESID 24 (L): CA 51.551 51.551 54.523 -2.972 RESID 24 (L): CB 43.120 43.120 42.705 0.415 RESID 24 (L): H 8.185 8.185 7.965 0.220 RESID 25 (F): N 124.423 124.423 124.233 0.190 RESID 25 (F): HA 5.108 5.108 4.718 0.390 RESID 25 (F): CA 54.290 54.290 57.045 -2.755 RESID 25 (F): CB 35.961 35.961 36.446 -0.485 RESID 25 (F): H 8.815 8.815 9.229 -0.414 RESID 26 (A): N 128.683 128.683 125.391 3.292 RESID 26 (A): HA 3.771 3.771 4.348 -0.577 RESID 26 (A): CA 54.286 54.286 54.478 -0.192 RESID 26 (A): CB 18.625 18.625 18.424 0.201 RESID 26 (A): H 8.433 8.433 7.990 0.443 RESID 27 (D): N 114.069 114.069 117.687 -3.618 RESID 27 (D): HA 4.243 4.243 4.553 -0.310 RESID 27 (D): CA 55.328 55.328 56.476 -1.148 RESID 27 (D): CB 38.855 38.855 41.255 -2.400 RESID 27 (D): H 9.052 9.052 8.102 0.950 RESID 28 (K): N 117.763 117.763 117.258 0.505 RESID 28 (K): HA 4.571 4.571 4.463 0.108 RESID 28 (K): CA 56.232 56.232 56.961 -0.729 RESID 28 (K): CB 35.922 35.922 34.660 1.262 RESID 28 (K): H 7.545 7.545 8.046 -0.501 RESID 29 (V): N 114.212 114.212 115.098 -0.886 RESID 29 (V): HA 4.451 4.451 4.641 -0.190 RESID 29 (V): CA 58.089 58.089 58.782 -0.693 RESID 29 (V): CB 31.745 31.745 31.435 0.310 RESID 29 (V): H 8.368 8.368 8.260 0.108 RESID 30 (P): HA 4.395 4.395 4.354 0.041 RESID 30 (P): CA 66.083 66.083 65.410 0.673 RESID 30 (P): CB 31.304 31.304 31.772 -0.468 RESID 31 (K): N 123.500 123.500 118.928 4.572 RESID 31 (K): HA 4.007 4.007 4.013 -0.006 RESID 31 (K): CA 60.356 60.356 59.339 1.017 RESID 31 (K): CB 32.279 32.279 31.316 0.963 RESID 31 (K): H 10.663 10.663 8.629 2.034 RESID 32 (T): N 123.707 123.707 113.600 10.107 RESID 32 (T): HA 3.988 3.988 4.132 -0.144 RESID 32 (T): CA 37.678 37.678 65.663 -27.985 RESID 32 (T): CB 38.883 38.883 68.585 -29.702 RESID 32 (T): H 10.283 10.283 7.704 2.579 RESID 33 (A): N 125.366 125.366 124.316 1.050 RESID 33 (A): HA 4.037 4.037 4.243 -0.206 RESID 33 (A): CA 55.867 55.867 55.297 0.570 RESID 33 (A): CB 18.235 18.235 18.335 -0.101 RESID 33 (A): H 9.281 9.281 8.396 0.885 RESID 34 (E): N 117.040 117.040 118.412 -1.372 RESID 34 (E): HA 4.509 4.509 3.920 0.589 RESID 34 (E): CA 57.886 57.886 59.948 -2.062 RESID 34 (E): CB 57.903 57.903 29.514 28.389 RESID 34 (E): H 8.027 8.027 8.415 -0.388 RESID 35 (N): N 115.398 115.398 118.148 -2.750 RESID 35 (N): HA 4.054 4.054 4.466 -0.412 RESID 35 (N): CA 56.631 56.631 56.188 0.443 RESID 35 (N): CB 39.465 39.465 38.408 1.057 RESID 35 (N): H 7.139 7.139 7.678 -0.539 RESID 36 (F): N 117.607 117.607 121.023 -3.416 RESID 36 (F): HA 4.109 4.109 4.363 -0.254 RESID 36 (F): CA 61.391 61.391 60.794 0.597 RESID 36 (F): CB 40.013 40.013 38.987 1.026 RESID 36 (F): H 7.012 7.012 7.755 -0.743 RESID 37 (R): N 120.804 120.804 120.161 0.643 RESID 37 (R): HA 3.632 3.632 4.086 -0.454 RESID 37 (R): CA 60.381 60.381 58.776 1.605 RESID 37 (R): CB 29.860 29.860 29.801 0.059 RESID 37 (R): H 8.935 8.935 8.610 0.325 RESID 38 (A): N 118.869 118.869 123.246 -4.377 RESID 38 (A): HA 4.069 4.069 4.095 -0.026 RESID 38 (A): CA 54.340 54.340 54.972 -0.632 RESID 38 (A): CB 18.235 18.235 18.292 -0.057 RESID 38 (A): H 8.687 8.687 8.174 0.513 RESID 39 (L): N 120.488 120.488 118.666 1.822 RESID 39 (L): HA 3.744 3.744 3.801 -0.057 RESID 39 (L): CA 57.115 57.115 57.577 -0.462 RESID 39 (L): CB 41.026 41.026 41.730 -0.704 RESID 39 (L): H 8.173 8.173 8.082 0.091 RESID 40 (S): N 118.952 118.952 114.058 4.894 RESID 40 (S): HA 4.444 4.444 3.789 0.655 RESID 40 (S): CA 62.334 62.334 61.616 0.718 RESID 40 (S): CB 62.884 62.884 62.714 0.170 RESID 40 (S): H 7.900 7.900 7.848 0.052 RESID 41 (T): N 108.208 108.208 110.310 -2.102 RESID 41 (T): HA 4.288 4.288 4.103 0.185 RESID 41 (T): CA 62.810 62.810 64.377 -1.567 RESID 41 (T): CB 69.221 69.221 69.333 -0.112 RESID 41 (T): H 7.974 7.974 7.965 0.009 RESID 42 (G): N 108.122 108.122 110.856 -2.734 RESID 42 (G): CA 45.757 45.757 45.444 0.313 RESID 42 (G): H 7.582 7.582 7.827 -0.245 RESID 43 (E): N 118.454 118.454 121.469 -3.015 RESID 43 (E): HA 4.120 4.120 3.991 0.129 RESID 43 (E): CA 58.357 58.357 58.013 0.344 RESID 43 (E): CB 29.942 29.942 29.111 0.831 RESID 43 (E): H 8.009 8.009 7.785 0.224 RESID 44 (K): N 118.055 118.055 119.239 -1.184 RESID 44 (K): HA 4.281 4.281 3.896 0.385 RESID 44 (K): CA 54.120 54.120 57.575 -3.455 RESID 44 (K): CB 30.296 30.296 32.284 -1.988 RESID 44 (K): H 9.102 9.102 7.892 1.210 RESID 45 (G): N 105.305 105.305 105.593 -0.288 RESID 45 (G): CA 44.531 44.531 45.227 -0.697 RESID 45 (G): H 7.939 7.939 7.994 -0.055 RESID 46 (F): N 113.461 113.461 117.457 -3.996 RESID 46 (F): HA 4.624 4.624 4.679 -0.055 RESID 46 (F): CA 53.881 53.881 57.022 -3.141 RESID 46 (F): CB 39.468 39.468 38.896 0.572 RESID 46 (F): H 6.413 6.413 7.404 -0.991 RESID 47 (G): N 104.416 104.416 110.414 -5.998 RESID 47 (G): CA 45.458 45.458 45.614 -0.155 RESID 47 (G): H 7.686 7.686 6.850 0.836 RESID 48 (Y): N 113.530 113.530 120.267 -6.737 RESID 48 (Y): HA 4.208 4.208 4.516 -0.308 RESID 48 (Y): CA 57.039 57.039 58.215 -1.176 RESID 48 (Y): CB 38.419 38.419 38.871 -0.452 RESID 48 (Y): H 6.887 6.887 8.360 -1.473 RESID 49 (K): N 124.631 124.631 126.914 -2.283 RESID 49 (K): HA 3.595 3.595 4.467 -0.872 RESID 49 (K): CA 60.882 60.882 56.058 4.824 RESID 49 (K): CB 31.168 31.168 33.533 -2.365 RESID 49 (K): H 8.474 8.474 8.259 0.215 RESID 50 (G): N 117.591 117.591 112.632 4.959 RESID 50 (G): CA 45.041 45.041 45.808 -0.767 RESID 50 (G): H 9.482 9.482 9.006 0.476 RESID 51 (S): N 116.156 116.156 114.614 1.542 RESID 51 (S): HA 4.658 4.658 4.535 0.123 RESID 51 (S): CA 58.682 58.682 57.497 1.185 RESID 51 (S): CB 64.607 64.607 63.099 1.508 RESID 51 (S): H 8.397 8.397 8.402 -0.005 RESID 52 (C): N 114.800 114.800 118.047 -3.247 RESID 52 (C): HA 5.895 5.895 4.134 1.761 RESID 52 (C): CA 55.965 55.965 60.744 -4.779 RESID 52 (C): CB 31.719 31.719 27.487 4.232 RESID 52 (C): H 9.858 9.858 7.783 2.075 RESID 53 (F): N 122.839 122.839 120.392 2.447 RESID 53 (F): HA 4.853 4.853 4.950 -0.097 RESID 53 (F): CA 58.083 58.083 57.413 0.670 RESID 53 (F): CB 38.728 38.728 41.769 -3.041 RESID 53 (F): H 8.702 8.702 8.239 0.463 RESID 54 (H): N 119.944 119.944 120.454 -0.510 RESID 54 (H): HA 4.706 4.706 4.738 -0.032 RESID 54 (H): CA 56.985 56.985 57.105 -0.120 RESID 54 (H): CB 31.344 31.344 33.282 -1.938 RESID 54 (H): H 7.623 7.623 7.954 -0.331 RESID 55 (R): N 122.758 122.758 118.677 4.081 RESID 55 (R): HA 5.099 5.099 4.667 0.432 RESID 55 (R): CA 54.703 54.703 55.076 -0.373 RESID 55 (R): CB 33.771 33.771 34.673 -0.902 RESID 55 (R): H 7.031 7.031 8.091 -1.060 RESID 56 (I): N 126.170 126.170 122.338 3.832 RESID 56 (I): HA 4.589 4.589 4.505 0.084 RESID 56 (I): CA 61.451 61.451 61.343 0.108 RESID 56 (I): CB 41.632 41.632 41.781 -0.149 RESID 56 (I): H 9.166 9.166 8.280 0.886 RESID 57 (I): N 127.731 127.731 126.232 1.499 RESID 57 (I): HA 5.197 5.197 4.989 0.208 RESID 57 (I): CA 57.614 57.614 57.640 -0.026 RESID 57 (I): CB 40.015 40.015 40.461 -0.446 RESID 57 (I): H 8.718 8.718 8.102 0.616 RESID 58 (P): HA 4.324 4.324 4.559 -0.235 RESID 58 (P): CA 62.949 62.949 63.433 -0.484 RESID 58 (P): CB 31.911 31.911 29.975 1.936 RESID 59 (G): N 113.877 113.877 109.068 4.809 RESID 59 (G): CA 45.178 45.178 45.568 -0.390 RESID 59 (G): H 9.679 9.679 8.675 1.004 RESID 60 (F): N 118.955 118.955 121.824 -2.869 RESID 60 (F): HA 5.093 5.093 5.126 -0.033 RESID 60 (F): CA 56.745 56.745 58.034 -1.289 RESID 60 (F): CB 39.693 39.693 42.380 -2.687 RESID 60 (F): H 8.095 8.095 7.883 0.212 RESID 61 (M): N 110.963 110.963 110.964 -0.001 RESID 61 (M): HA 5.311 5.311 4.941 0.370 RESID 61 (M): CA 54.802 54.802 55.400 -0.598 RESID 61 (M): CB 34.892 34.892 33.369 1.523 RESID 61 (M): H 8.088 8.088 7.770 0.318 RESID 62 (C): N 114.627 114.627 119.277 -4.650 RESID 62 (C): HA 4.873 4.873 4.675 0.198 RESID 62 (C): CA 57.335 57.335 58.538 -1.204 RESID 62 (C): CB 60.060 60.060 29.795 30.265 RESID 62 (C): H 8.474 8.474 8.474 0.000 RESID 63 (Q): N 126.463 126.463 118.007 8.456 RESID 63 (Q): HA 5.376 5.376 4.602 0.774 RESID 63 (Q): CA 54.524 54.524 55.960 -1.436 RESID 63 (Q): CB 30.400 30.400 31.850 -1.450 RESID 63 (Q): H 9.651 9.651 8.712 0.939 RESID 64 (G): N 110.531 110.531 112.456 -1.925 RESID 64 (G): CA 44.400 44.400 45.165 -0.765 RESID 64 (G): H 7.352 7.352 8.466 -1.114 RESID 65 (G): N 105.572 105.572 110.110 -4.538 RESID 65 (G): CA 46.425 46.425 44.524 1.901 RESID 65 (G): H 9.292 9.292 7.639 1.653 RESID 66 (D): N 123.656 123.656 125.381 -1.725 RESID 66 (D): HA 4.290 4.290 4.987 -0.697 RESID 66 (D): CA 51.505 51.505 53.901 -2.396 RESID 66 (D): CB 38.702 38.702 42.454 -3.752 RESID 66 (D): H 9.910 9.910 8.071 1.839 RESID 67 (F): N 115.914 115.914 124.479 -8.565 RESID 67 (F): HA 4.597 4.597 4.582 0.015 RESID 67 (F): CA 55.784 55.784 59.632 -3.848 RESID 67 (F): CB 39.357 39.357 40.572 -1.215 RESID 67 (F): H 6.624 6.624 8.895 -2.271 RESID 68 (T): N 108.853 108.853 109.002 -0.149 RESID 68 (T): HA 4.638 4.638 4.303 0.335 RESID 68 (T): CA 61.621 61.621 62.578 -0.957 RESID 68 (T): CB 68.789 68.789 69.875 -1.086 RESID 68 (T): H 7.320 7.320 8.159 -0.839 RESID 69 (R): N 121.780 121.780 121.689 0.091 RESID 69 (R): HA 4.362 4.362 3.922 0.440 RESID 69 (R): CA 55.028 55.028 58.612 -3.584 RESID 69 (R): CB 61.533 61.533 28.732 32.801 RESID 69 (R): H 8.655 8.655 8.487 0.168 RESID 70 (H): N 112.009 112.009 117.060 -5.051 RESID 70 (H): HA 4.398 4.398 4.365 0.033 RESID 70 (H): CA 57.135 57.135 56.962 0.172 RESID 70 (H): CB 58.434 58.434 28.746 29.688 RESID 70 (H): H 6.838 6.838 8.668 -1.830 RESID 71 (N): N 112.340 112.340 116.109 -3.769 RESID 71 (N): HA 4.595 4.595 4.796 -0.201 RESID 71 (N): CA 52.160 52.160 54.225 -2.065 RESID 71 (N): CB 38.707 38.707 39.457 -0.750 RESID 71 (N): H 7.519 7.519 8.375 -0.856 RESID 72 (G): N 110.239 110.239 107.795 2.444 RESID 72 (G): CA 44.573 44.573 45.144 -0.570 RESID 72 (G): H 9.619 9.619 8.332 1.287 RESID 73 (T): N 111.802 111.802 113.435 -1.633 RESID 73 (T): HA 4.487 4.487 4.383 0.104 RESID 73 (T): CA 62.070 62.070 62.508 -0.438 RESID 73 (T): CB 40.762 40.762 69.091 -28.329 RESID 73 (T): H 7.930 7.930 7.938 -0.008 RESID 74 (G): N 113.668 113.668 109.964 3.704 RESID 74 (G): CA 44.908 44.908 45.205 -0.297 RESID 74 (G): H 8.669 8.669 8.132 0.537 RESID 75 (G): N 108.813 108.813 106.923 1.890 RESID 75 (G): CA 43.037 43.037 44.266 -1.229 RESID 75 (G): H 8.066 8.066 8.069 -0.003 RESID 76 (K): N 115.526 115.526 121.020 -5.494 RESID 76 (K): HA 4.585 4.585 4.506 0.079 RESID 76 (K): CA 55.707 55.707 54.503 1.204 RESID 76 (K): CB 34.515 34.515 36.079 -1.564 RESID 76 (K): H 6.981 6.981 6.410 0.571 RESID 77 (S): N 114.105 114.105 116.981 -2.876 RESID 77 (S): HA 5.185 5.185 4.798 0.387 RESID 77 (S): CA 56.816 56.816 57.900 -1.083 RESID 77 (S): CB 38.963 38.963 61.913 -22.950 RESID 78 (I): N 110.963 110.963 114.310 -3.347 RESID 78 (I): HA 4.170 4.170 3.749 0.421 RESID 78 (I): CA 63.517 63.517 62.500 1.017 RESID 78 (I): CB 37.308 37.308 36.092 1.216 RESID 78 (I): H 8.557 8.557 7.597 0.960 RESID 79 (Y): N 120.472 120.472 119.042 1.430 RESID 79 (Y): HA 4.667 4.667 4.630 0.037 RESID 79 (Y): CA 56.147 56.147 57.243 -1.096 RESID 79 (Y): CB 38.725 38.725 39.028 -0.303 RESID 79 (Y): H 8.007 8.007 7.883 0.124 RESID 80 (G): N 106.402 106.402 109.631 -3.229 RESID 80 (G): CA 43.748 43.748 45.123 -1.375 RESID 80 (G): H 7.115 7.115 7.932 -0.817 RESID 81 (E): N 122.838 122.838 122.320 0.518 RESID 81 (E): HA 3.946 3.946 4.503 -0.557 RESID 81 (E): CA 60.138 60.138 56.498 3.640 RESID 81 (E): CB 30.108 30.108 31.679 -1.571 RESID 81 (E): H 8.878 8.878 8.706 0.172 RESID 82 (K): HA 5.525 5.525 4.905 0.620 RESID 82 (K): CA 53.775 53.775 55.740 -1.965 RESID 82 (K): CB 36.311 36.311 34.475 1.836 RESID 82 (K): H 7.799 7.799 7.628 0.171 RESID 83 (F): N 116.432 116.432 115.319 1.113 RESID 83 (F): HA 4.945 4.945 4.878 0.067 RESID 83 (F): CA 55.737 55.737 55.747 -0.010 RESID 83 (F): CB 41.294 41.294 41.068 0.226 RESID 83 (F): H 9.147 9.147 8.055 1.092 RESID 84 (E): N 119.352 119.352 119.185 0.167 RESID 84 (E): HA 3.802 3.802 4.101 -0.299 RESID 84 (E): CA 56.197 56.197 55.886 0.311 RESID 84 (E): CB 29.105 29.105 30.002 -0.897 RESID 84 (E): H 9.252 9.252 8.491 0.761 RESID 85 (D): N 118.583 118.583 121.314 -2.731 RESID 85 (D): HA 4.226 4.226 4.437 -0.211 RESID 85 (D): CA 53.974 53.974 55.777 -1.803 RESID 85 (D): CB 40.785 40.785 41.630 -0.845 RESID 85 (D): H 8.593 8.593 8.393 0.200 RESID 86 (E): N 131.488 131.488 125.973 5.515 RESID 86 (E): HA 3.795 3.795 4.254 -0.459 RESID 86 (E): CA 60.273 60.273 57.606 2.667 RESID 86 (E): CB 31.639 31.639 30.955 0.684 RESID 86 (E): H 9.461 9.461 8.913 0.548 RESID 87 (N): N 106.549 106.549 112.969 -6.420 RESID 87 (N): HA 4.130 4.130 3.958 0.172 RESID 87 (N): CA 52.589 52.589 51.951 0.638 RESID 87 (N): CB 39.349 39.349 39.839 -0.490 RESID 87 (N): H 7.044 7.044 7.925 -0.881 RESID 88 (F): N 112.731 112.731 115.990 -3.259 RESID 88 (F): HA 5.927 5.927 4.867 1.060 RESID 88 (F): CA 55.688 55.688 56.225 -0.537 RESID 88 (F): CB 38.820 38.820 38.392 0.428 RESID 88 (F): H 8.319 8.319 7.965 0.354 RESID 89 (I): N 119.556 119.556 120.389 -0.833 RESID 89 (I): HA 3.652 3.652 3.829 -0.177 RESID 89 (I): CA 64.887 64.887 63.980 0.907 RESID 89 (I): CB 38.939 38.939 37.681 1.258 RESID 89 (I): H 8.302 8.302 7.913 0.389 RESID 90 (L): N 116.951 116.951 120.350 -3.399 RESID 90 (L): HA 4.456 4.456 4.311 0.145 RESID 90 (L): CA 54.185 54.185 53.353 0.832 RESID 90 (L): CB 41.910 41.910 40.686 1.224 RESID 90 (L): H 7.746 7.746 7.803 -0.057 RESID 91 (K): N 118.722 118.722 121.310 -2.588 RESID 91 (K): HA 4.628 4.628 4.095 0.533 RESID 91 (K): CA 54.315 54.315 55.830 -1.515 RESID 91 (K): CB 34.550 34.550 33.487 1.063 RESID 91 (K): H 8.057 8.057 7.904 0.153 RESID 92 (H): N 122.221 122.221 120.403 1.818 RESID 92 (H): HA 4.342 4.342 4.343 -0.001 RESID 92 (H): CA 56.756 56.756 57.023 -0.267 RESID 92 (H): CB 25.895 25.895 27.586 -1.691 RESID 92 (H): H 10.706 10.706 8.439 2.267 RESID 93 (T): N 110.178 110.178 114.217 -4.039 RESID 93 (T): HA 4.004 4.004 4.472 -0.468 RESID 93 (T): CA 63.018 63.018 61.279 1.739 RESID 93 (T): CB 69.341 69.341 68.952 0.389 RESID 93 (T): H 7.261 7.261 8.019 -0.758 RESID 94 (G): N 106.990 106.990 109.732 -2.742 RESID 94 (G): CA 45.454 45.454 44.236 1.218 RESID 94 (G): H 7.489 7.489 7.431 0.058 RESID 95 (P): HA 3.804 3.804 4.510 -0.706 RESID 95 (P): CA 62.539 62.539 62.721 -0.182 RESID 95 (P): CB 61.952 61.952 32.150 29.802 RESID 96 (G): N 109.908 109.908 106.723 3.185 RESID 96 (G): CA 44.829 44.829 45.527 -0.698 RESID 96 (G): H 9.271 9.271 8.757 0.514 RESID 97 (I): N 121.176 121.176 120.573 0.603 RESID 97 (I): HA 4.115 4.115 4.337 -0.222 RESID 97 (I): CA 59.311 59.311 59.243 0.068 RESID 97 (I): CB 37.758 37.758 38.664 -0.906 RESID 97 (I): H 6.765 6.765 7.299 -0.534 RESID 98 (L): N 128.477 128.477 126.341 2.136 RESID 98 (L): HA 4.998 4.998 4.671 0.327 RESID 98 (L): CA 53.233 53.233 52.789 0.444 RESID 98 (L): CB 43.625 43.625 44.973 -1.348 RESID 98 (L): H 7.872 7.872 8.316 -0.444 RESID 99 (S): N 118.325 118.325 116.135 2.190 RESID 99 (S): HA 5.316 5.316 5.116 0.200 RESID 99 (S): CA 54.909 54.909 56.587 -1.678 RESID 99 (S): CB 65.380 65.380 65.877 -0.497 RESID 99 (S): H 8.285 8.285 7.412 0.873 RESID 100 (M): N 122.826 122.826 121.356 1.470 RESID 100 (M): HA 5.259 5.259 4.789 0.470 RESID 100 (M): CA 53.800 53.800 54.324 -0.524 RESID 100 (M): CB 30.960 30.960 32.905 -1.945 RESID 100 (M): H 8.544 8.544 8.481 0.063 RESID 101 (A): N 125.971 125.971 129.985 -4.014 RESID 101 (A): HA 4.276 4.276 3.993 0.283 RESID 101 (A): CA 51.498 51.498 51.947 -0.449 RESID 101 (A): CB 19.403 19.403 16.952 2.451 RESID 101 (A): H 7.999 7.999 8.932 -0.933 RESID 102 (N): N 113.207 113.207 118.692 -5.485 RESID 102 (N): HA 4.576 4.576 4.737 -0.161 RESID 102 (N): CA 53.841 53.841 52.264 1.577 RESID 102 (N): CB 40.379 40.379 40.422 -0.043 RESID 102 (N): H 8.097 8.097 7.743 0.354 RESID 103 (A): N 123.056 123.056 121.314 1.742 RESID 103 (A): HA 4.785 4.785 4.099 0.686 RESID 103 (A): CA 50.154 50.154 54.269 -4.115 RESID 103 (A): CB 19.029 19.029 19.161 -0.132 RESID 103 (A): H 8.787 8.787 8.699 0.088 RESID 104 (G): N 108.942 108.942 105.418 3.524 RESID 104 (G): CA 43.409 43.409 44.795 -1.386 RESID 104 (G): H 8.111 8.111 8.102 0.009 RESID 105 (P): HA 4.327 4.327 4.394 -0.067 RESID 105 (P): CA 63.883 63.883 63.050 0.833 RESID 105 (P): CB 31.902 31.902 30.713 1.188 RESID 106 (N): N 118.866 118.866 120.293 -1.427 RESID 106 (N): HA 3.997 3.997 4.245 -0.248 RESID 106 (N): CA 54.103 54.103 54.326 -0.223 RESID 106 (N): CB 36.992 36.992 36.422 0.570 RESID 106 (N): H 8.866 8.866 8.798 0.068 RESID 107 (T): N 109.971 109.971 108.156 1.815 RESID 107 (T): HA 4.434 4.434 4.369 0.065 RESID 107 (T): CA 60.040 60.040 60.949 -0.909 RESID 107 (T): CB 39.196 39.196 70.194 -30.998 RESID 107 (T): H 10.165 10.165 7.549 2.616 RESID 108 (N): N 120.251 120.251 120.538 -0.287 RESID 108 (N): HA 4.215 4.215 4.579 -0.364 RESID 108 (N): CA 55.448 55.448 53.318 2.130 RESID 108 (N): CB 39.600 39.600 38.248 1.352 RESID 108 (N): H 7.349 7.349 7.483 -0.134 RESID 109 (G): N 110.632 110.632 110.189 0.443 RESID 109 (G): CA 46.039 46.039 45.211 0.828 RESID 109 (G): H 9.188 9.188 8.349 0.839 RESID 110 (S): N 116.806 116.806 114.404 2.402 RESID 110 (S): HA 4.698 4.698 4.541 0.157 RESID 110 (S): CA 57.454 57.454 58.499 -1.045 RESID 110 (S): CB 65.964 65.964 62.706 3.258 RESID 110 (S): H 8.738 8.738 8.084 0.654 RESID 111 (Q): N 124.263 124.263 122.730 1.533 RESID 111 (Q): HA 5.168 5.168 4.198 0.970 RESID 111 (Q): CA 57.494 57.494 57.904 -0.410 RESID 111 (Q): CB 31.632 31.632 29.499 2.133 RESID 111 (Q): H 8.388 8.388 8.567 -0.179 RESID 112 (F): N 117.560 117.560 116.185 1.375 RESID 112 (F): HA 5.714 5.714 4.099 1.615 RESID 112 (F): CA 55.447 55.447 58.422 -2.974 RESID 112 (F): CB 43.000 43.000 38.046 4.954 RESID 112 (F): H 8.058 8.058 7.592 0.466 RESID 113 (F): N 116.199 116.199 122.105 -5.906 RESID 113 (F): HA 5.670 5.670 4.162 1.508 RESID 113 (F): CA 54.437 54.437 55.820 -1.383 RESID 113 (F): CB 42.617 42.617 41.334 1.284 RESID 113 (F): H 9.795 9.795 7.198 2.597 RESID 114 (I): N 118.391 118.391 123.051 -4.660 RESID 114 (I): HA 4.794 4.794 3.983 0.811 RESID 114 (I): CA 60.060 60.060 61.566 -1.506 RESID 114 (I): CB 40.162 40.162 38.969 1.193 RESID 114 (I): H 9.098 9.098 8.434 0.664 RESID 115 (C): N 125.271 125.271 129.810 -4.539 RESID 115 (C): HA 4.752 4.752 4.826 -0.074 RESID 115 (C): CA 60.672 60.672 59.058 1.614 RESID 115 (C): CB 58.569 58.569 28.674 29.895 RESID 115 (C): H 9.597 9.597 8.395 1.202 RESID 116 (T): N 115.478 115.478 119.473 -3.995 RESID 116 (T): HA 4.324 4.324 4.351 -0.027 RESID 116 (T): CA 60.720 60.720 61.134 -0.414 RESID 116 (T): CB 66.502 66.502 68.478 -1.976 RESID 116 (T): H 8.947 8.947 8.076 0.871 RESID 117 (A): N 121.996 121.996 121.292 0.704 RESID 117 (A): HA 4.358 4.358 4.348 0.010 RESID 117 (A): CA 50.511 50.511 51.595 -1.084 RESID 117 (A): CB 22.608 22.608 21.102 1.506 RESID 117 (A): H 7.602 7.602 7.033 0.569 RESID 118 (K): N 119.550 119.550 121.895 -2.345 RESID 118 (K): HA 3.779 3.779 3.993 -0.214 RESID 118 (K): CA 57.664 57.664 57.457 0.207 RESID 118 (K): CB 32.499 32.499 31.540 0.959 RESID 118 (K): H 8.690 8.690 8.540 0.150 RESID 119 (T): N 118.759 118.759 118.433 0.326 RESID 119 (T): HA 3.623 3.623 2.207 1.416 RESID 119 (T): CA 57.088 57.088 58.329 -1.241 RESID 119 (T): H 7.328 7.328 7.926 -0.598 RESID 120 (E): N 124.407 124.407 122.698 1.709 RESID 120 (E): HA 4.120 4.120 3.958 0.162 RESID 120 (E): CA 59.072 59.072 58.544 0.528 RESID 120 (E): H 9.092 9.092 7.529 1.563 RESID 121 (W): N 117.495 117.495 118.648 -1.153 RESID 121 (W): HA 4.653 4.653 4.445 0.208 RESID 121 (W): CA 59.461 59.461 57.997 1.464 RESID 121 (W): CB 26.750 26.750 28.017 -1.267 RESID 121 (W): H 7.251 7.251 7.577 -0.326 RESID 122 (L): N 119.528 119.528 119.777 -0.249 RESID 122 (L): HA 4.251 4.251 3.950 0.301 RESID 122 (L): CA 54.500 54.500 56.915 -2.415 RESID 122 (L): CB 38.899 38.899 41.502 -2.603 RESID 122 (L): H 7.019 7.019 6.785 0.234 RESID 123 (D): N 121.832 121.832 117.033 4.799 RESID 123 (D): HA 5.165 5.165 4.313 0.852 RESID 123 (D): CA 55.856 55.856 55.228 0.627 RESID 123 (D): CB 39.372 39.372 40.147 -0.775 RESID 123 (D): H 7.607 7.607 7.837 -0.230 RESID 124 (G): N 110.836 110.836 106.546 4.290 RESID 124 (G): CA 45.023 45.023 45.783 -0.760 RESID 124 (G): H 9.522 9.522 8.516 1.006 RESID 125 (K): N 115.016 115.016 116.880 -1.864 RESID 125 (K): HA 4.109 4.109 4.000 0.108 RESID 125 (K): CA 56.248 56.248 57.028 -0.780 RESID 125 (K): CB 35.389 35.389 32.689 2.700 RESID 125 (K): H 7.727 7.727 8.268 -0.541 RESID 126 (H): N 119.223 119.223 113.085 6.138 RESID 126 (H): HA 4.799 4.799 4.822 -0.023 RESID 126 (H): CA 54.559 54.559 54.684 -0.125 RESID 126 (H): H 7.571 7.571 7.590 -0.019 RESID 127 (V): N 124.730 124.730 120.629 4.101 RESID 127 (V): HA 4.258 4.258 4.490 -0.232 RESID 127 (V): CA 63.647 63.647 61.155 2.492 RESID 127 (V): CB 33.416 33.416 33.460 -0.044 RESID 127 (V): H 8.474 8.474 8.726 -0.252 RESID 128 (V): N 132.814 132.814 127.114 5.700 RESID 128 (V): HA 4.150 4.150 4.377 -0.227 RESID 128 (V): CB 31.369 31.369 32.585 -1.216 RESID 128 (V): H 9.470 9.470 8.705 0.765 RESID 129 (F): N 117.478 117.478 121.524 -4.046 RESID 129 (F): HA 5.253 5.253 5.047 0.206 RESID 129 (F): CA 55.907 55.907 56.113 -0.206 RESID 129 (F): CB 42.456 42.456 39.815 2.641 RESID 129 (F): H 8.086 8.086 8.067 0.019 RESID 130 (G): N 110.497 110.497 107.899 2.598 RESID 130 (G): CA 46.394 46.394 45.450 0.944 RESID 130 (G): H 7.297 7.297 7.366 -0.069 RESID 131 (K): N 115.059 115.059 116.289 -1.230 RESID 131 (K): HA 5.207 5.207 4.603 0.604 RESID 131 (K): CA 54.795 54.795 55.861 -1.067 RESID 131 (K): CB 35.852 35.852 35.596 0.256 RESID 131 (K): H 8.353 8.353 8.193 0.160 RESID 132 (V): N 123.802 123.802 125.002 -1.200 RESID 132 (V): HA 3.888 3.888 3.889 -0.001 RESID 132 (V): CA 63.947 63.947 64.120 -0.173 RESID 132 (V): CB 32.547 32.547 30.466 2.081 RESID 132 (V): H 9.015 9.015 8.514 0.501 RESID 133 (K): N 131.324 131.324 128.636 2.688 RESID 133 (K): HA 4.424 4.424 4.152 0.272 RESID 133 (K): CA 56.659 56.659 57.172 -0.513 RESID 133 (K): CB 33.867 33.867 33.467 0.400 RESID 133 (K): H 9.469 9.469 8.834 0.635 RESID 134 (E): N 118.178 118.178 117.082 1.096 RESID 134 (E): HA 4.559 4.559 4.403 0.156 RESID 134 (E): CA 55.148 55.148 55.942 -0.794 RESID 134 (E): CB 32.736 32.736 32.365 0.371 RESID 134 (E): H 7.543 7.543 7.598 -0.055 RESID 135 (G): N 107.767 107.767 111.419 -3.652 RESID 135 (G): CA 45.867 45.867 44.914 0.953 RESID 135 (G): H 8.693 8.693 8.700 -0.007 RESID 136 (M): N 122.307 122.307 119.265 3.042 RESID 136 (M): HA 4.437 4.437 4.147 0.290 RESID 136 (M): CA 56.659 56.659 56.467 0.192 RESID 136 (M): CB 30.025 30.025 32.036 -2.011 RESID 136 (M): H 8.790 8.790 8.451 0.339 RESID 137 (N): N 114.221 114.221 117.093 -2.872 RESID 137 (N): HA 4.450 4.450 4.436 0.014 RESID 137 (N): CA 55.926 55.926 55.809 0.117 RESID 137 (N): CB 35.817 35.817 37.358 -1.540 RESID 137 (N): H 8.849 8.849 8.713 0.136 RESID 138 (I): N 123.949 123.949 119.365 4.584 RESID 138 (I): HA 3.750 3.750 3.915 -0.165 RESID 138 (I): CA 61.331 61.331 63.050 -1.719 RESID 138 (I): CB 34.340 34.340 36.871 -2.531 RESID 138 (I): H 7.642 7.642 7.466 0.176 RESID 139 (V): N 121.654 121.654 118.933 2.721 RESID 139 (V): HA 3.844 3.844 3.692 0.152 RESID 139 (V): CA 66.031 66.031 66.766 -0.735 RESID 139 (V): CB 30.976 30.976 31.411 -0.435 RESID 139 (V): H 7.244 7.244 7.790 -0.546 RESID 140 (E): N 117.078 117.078 118.873 -1.795 RESID 140 (E): HA 4.043 4.043 4.181 -0.138 RESID 140 (E): CA 59.162 59.162 58.905 0.257 RESID 140 (E): CB 29.419 29.419 29.408 0.011 RESID 140 (E): H 8.291 8.291 7.494 0.797 RESID 141 (A): N 120.813 120.813 122.614 -1.801 RESID 141 (A): HA 4.061 4.061 4.133 -0.072 RESID 141 (A): CA 54.729 54.729 54.802 -0.073 RESID 141 (A): CB 18.016 18.016 18.460 -0.444 RESID 141 (A): H 7.495 7.495 7.537 -0.042 RESID 142 (M): N 117.301 117.301 117.834 -0.533 RESID 142 (M): HA 3.938 3.938 4.257 -0.319 RESID 142 (M): CA 59.610 59.610 59.318 0.292 RESID 142 (M): CB 33.678 33.678 32.463 1.215 RESID 142 (M): H 8.259 8.259 7.996 0.263 RESID 143 (E): N 116.052 116.052 117.316 -1.264 RESID 143 (E): HA 3.716 3.716 4.018 -0.302 RESID 143 (E): CA 59.182 59.182 59.167 0.015 RESID 143 (E): CB 30.271 30.271 28.900 1.371 RESID 143 (E): H 7.832 7.832 8.022 -0.190 RESID 144 (R): N 114.357 114.357 119.724 -5.367 RESID 144 (R): HA 3.922 3.922 3.982 -0.060 RESID 144 (R): CA 57.542 57.542 57.865 -0.323 RESID 144 (R): CB 29.303 29.303 29.165 0.138 RESID 144 (R): H 7.034 7.034 7.298 -0.264 RESID 145 (F): N 115.146 115.146 116.659 -1.513 RESID 145 (F): HA 4.793 4.793 4.727 0.066 RESID 145 (F): CA 57.614 57.614 57.137 0.477 RESID 145 (F): CB 38.913 38.913 39.376 -0.463 RESID 145 (F): H 7.624 7.624 7.978 -0.354 RESID 146 (G): N 104.498 104.498 107.469 -2.971 RESID 146 (G): CA 44.149 44.149 43.560 0.589 RESID 146 (G): H 7.514 7.514 7.476 0.038 RESID 147 (S): N 109.815 109.815 116.646 -6.831 RESID 147 (S): HA 4.755 4.755 4.809 -0.054 RESID 147 (S): CA 58.033 58.033 57.202 0.831 RESID 147 (S): H 8.190 8.190 8.616 -0.426 RESID 148 (R): N 119.789 119.789 125.409 -5.620 RESID 148 (R): HA 4.167 4.167 4.019 0.148 RESID 148 (R): CA 59.491 59.491 58.846 0.645 RESID 148 (R): CB 29.662 29.662 29.840 -0.178 RESID 148 (R): H 8.795 8.795 8.917 -0.122 RESID 149 (N): N 111.378 111.378 113.905 -2.527 RESID 149 (N): HA 4.834 4.834 4.592 0.242 RESID 149 (N): CA 52.120 52.120 53.840 -1.720 RESID 149 (N): CB 38.241 38.241 38.998 -0.757 RESID 149 (N): H 7.841 7.841 8.073 -0.232 RESID 150 (G): N 109.893 109.893 108.698 1.195 RESID 150 (G): CA 44.897 44.897 45.011 -0.114 RESID 150 (G): H 8.040 8.040 7.985 0.055 RESID 151 (K): N 119.608 119.608 121.670 -2.062 RESID 151 (K): HA 4.405 4.405 4.200 0.205 RESID 151 (K): CA 57.045 57.045 57.842 -0.797 RESID 151 (K): CB 32.269 32.269 32.807 -0.538 RESID 151 (K): H 7.525 7.525 8.020 -0.495 RESID 152 (T): N 116.317 116.317 110.672 5.645 RESID 152 (T): HA 5.532 5.532 4.744 0.788 RESID 152 (T): CA 59.953 59.953 60.806 -0.853 RESID 152 (T): CB 71.108 71.108 70.811 0.297 RESID 152 (T): H 8.823 8.823 8.000 0.823 RESID 153 (S): N 116.804 116.804 120.423 -3.619 RESID 153 (S): HA 4.456 4.456 4.336 0.120 RESID 153 (S): CA 58.712 58.712 61.141 -2.429 RESID 153 (S): CB 63.477 63.477 63.864 -0.387 RESID 153 (S): H 9.412 9.412 8.913 0.499 RESID 154 (K): N 119.068 119.068 119.613 -0.545 RESID 154 (K): HA 4.532 4.532 4.446 0.086 RESID 154 (K): CA 54.400 54.400 55.182 -0.782 RESID 154 (K): CB 38.406 38.406 34.078 4.328 RESID 154 (K): H 7.527 7.527 7.550 -0.023 RESID 155 (K): N 121.541 121.541 121.477 0.064 RESID 155 (K): HA 4.313 4.313 4.548 -0.235 RESID 155 (K): CA 56.147 56.147 55.065 1.082 RESID 155 (K): CB 31.988 31.988 32.389 -0.401 RESID 155 (K): H 8.791 8.791 8.365 0.426 RESID 156 (I): N 133.980 133.980 129.154 4.826 RESID 156 (I): HA 5.093 5.093 5.156 -0.063 RESID 156 (I): CA 59.264 59.264 60.367 -1.103 RESID 156 (I): CB 36.840 36.840 38.187 -1.347 RESID 156 (I): H 9.606 9.606 8.770 0.836 RESID 157 (T): N 116.977 116.977 119.706 -2.729 RESID 157 (T): HA 5.274 5.274 4.824 0.450 RESID 157 (T): CA 59.475 59.475 59.500 -0.025 RESID 157 (T): CB 72.475 72.475 71.882 0.592 RESID 157 (T): H 9.233 9.233 8.474 0.759 RESID 158 (I): N 121.529 121.529 122.148 -0.619 RESID 158 (I): HA 4.242 4.242 4.877 -0.635 RESID 158 (I): CA 60.868 60.868 60.611 0.257 RESID 158 (I): CB 36.790 36.790 37.778 -0.988 RESID 158 (I): H 8.580 8.580 8.663 -0.083 RESID 159 (A): N 132.313 132.313 131.446 0.867 RESID 159 (A): HA 4.124 4.124 4.215 -0.091 RESID 159 (A): CA 54.073 54.073 53.743 0.330 RESID 159 (A): CB 19.013 19.013 19.604 -0.591 RESID 159 (A): H 8.873 8.873 8.740 0.133 RESID 160 (D): N 111.257 111.257 116.209 -4.952 RESID 160 (D): HA 4.890 4.890 4.674 0.216 RESID 160 (D): CA 52.639 52.639 53.908 -1.269 RESID 160 (D): CB 43.587 43.587 43.218 0.369 RESID 160 (D): H 8.066 8.066 7.782 0.284 RESID 161 (C): N 115.837 115.837 116.855 -1.018 RESID 161 (C): HA 4.544 4.544 2.788 1.756 RESID 161 (C): CA 55.148 55.148 54.819 0.329 RESID 161 (C): CB 31.137 31.137 30.314 0.823 RESID 161 (C): H 8.591 8.591 8.255 0.336 RESID 162 (G): N 103.888 103.888 107.464 -3.576 RESID 162 (G): CA 45.349 45.349 44.913 0.436 RESID 162 (G): H 6.844 6.844 6.744 0.100 RESID 163 (Q): N 120.718 120.718 120.250 0.468 RESID 163 (Q): HA 5.069 5.069 4.534 0.535 RESID 163 (Q): CA 54.809 54.809 55.995 -1.186 RESID 163 (Q): CB 30.590 30.590 29.363 1.228 RESID 163 (Q): H 9.066 9.066 8.370 0.696 RESID 164 (L): N 125.816 125.816 127.169 -1.353 RESID 164 (L): HA 4.607 4.607 4.400 0.207 RESID 164 (L): CA 54.739 54.739 56.324 -1.585 RESID 164 (L): CB 43.362 43.362 41.933 1.429 RESID 164 (L): H 8.593 8.593 9.062 -0.469 N HA C CA CB H RESID 3 (N): 1.865 -0.099 ----- -0.758 -1.993 -0.047 RESID 4 (P): ----- 0.072 ----- -0.302 0.086 ----- RESID 5 (T): -1.238 0.756 ----- -0.775 -30.618 0.595 RESID 6 (V): -4.545 -0.215 ----- -0.209 0.628 0.222 RESID 7 (F): -4.516 0.767 ----- 0.684 1.341 0.878 RESID 8 (F): -3.609 0.667 ----- -3.849 1.443 0.892 RESID 9 (D): -0.554 0.893 ----- -0.828 0.101 0.410 RESID 10 (I): -2.505 0.616 ----- -1.907 0.934 0.727 RESID 11 (A): 0.688 0.313 ----- 0.474 29.707 0.455 RESID 12 (V): -2.657 -0.367 ----- 0.310 0.727 0.217 RESID 13 (D): 0.675 0.051 ----- 0.424 -0.227 0.939 RESID 14 (G): -2.204 ----- ----- 0.117 ----- -0.079 RESID 15 (E): -0.460 0.134 ----- -0.017 -0.044 0.386 RESID 16 (P): ----- -0.403 ----- 1.538 29.694 ----- RESID 17 (L): 1.856 0.600 ----- -1.324 1.640 0.214 RESID 18 (G): -2.507 ----- ----- 0.027 ----- -0.108 RESID 19 (R): -1.175 0.865 ----- -0.234 0.652 0.014 RESID 20 (V): 2.326 -0.216 ----- -1.765 1.478 0.689 RESID 21 (S): -0.291 0.282 ----- -0.253 -29.021 0.849 RESID 22 (F): 1.431 -0.124 ----- -1.132 -0.757 0.222 RESID 23 (E): -0.522 0.134 ----- 0.048 1.178 -0.286 RESID 24 (L): -5.682 0.166 ----- -2.972 0.415 0.220 RESID 25 (F): 0.190 0.390 ----- -2.755 -0.485 -0.414 RESID 26 (A): 3.292 -0.577 ----- -0.192 0.201 0.443 RESID 27 (D): -3.618 -0.310 ----- -1.148 -2.400 0.950 RESID 28 (K): 0.505 0.108 ----- -0.729 1.262 -0.501 RESID 29 (V): -0.886 -0.190 ----- -0.693 0.310 0.108 RESID 30 (P): ----- 0.041 ----- 0.673 -0.468 ----- RESID 31 (K): 4.572 -0.006 ----- 1.017 0.963 2.034 RESID 32 (T): 10.107 -0.144 ----- -27.985 -29.702 2.579 RESID 33 (A): 1.050 -0.206 ----- 0.570 -0.101 0.885 RESID 34 (E): -1.372 0.589 ----- -2.062 28.389 -0.388 RESID 35 (N): -2.750 -0.412 ----- 0.443 1.057 -0.539 RESID 36 (F): -3.416 -0.254 ----- 0.597 1.026 -0.743 RESID 37 (R): 0.643 -0.454 ----- 1.605 0.059 0.325 RESID 38 (A): -4.377 -0.026 ----- -0.632 -0.057 0.513 RESID 39 (L): 1.822 -0.057 ----- -0.462 -0.704 0.091 RESID 40 (S): 4.894 0.655 ----- 0.718 0.170 0.052 RESID 41 (T): -2.102 0.185 ----- -1.567 -0.112 0.009 RESID 42 (G): -2.734 ----- ----- 0.313 ----- -0.245 RESID 43 (E): -3.015 0.129 ----- 0.344 0.831 0.224 RESID 44 (K): -1.184 0.385 ----- -3.455 -1.988 1.210 RESID 45 (G): -0.288 ----- ----- -0.697 ----- -0.055 RESID 46 (F): -3.996 -0.055 ----- -3.141 0.572 -0.991 RESID 47 (G): -5.998 ----- ----- -0.155 ----- 0.836 RESID 48 (Y): -6.737 -0.308 ----- -1.176 -0.452 -1.473 RESID 49 (K): -2.283 -0.872 ----- 4.824 -2.365 0.215 RESID 50 (G): 4.959 ----- ----- -0.767 ----- 0.476 RESID 51 (S): 1.542 0.123 ----- 1.185 1.508 -0.005 RESID 52 (C): -3.247 1.761 ----- -4.779 4.232 2.075 RESID 53 (F): 2.447 -0.097 ----- 0.670 -3.041 0.463 RESID 54 (H): -0.510 -0.032 ----- -0.120 -1.938 -0.331 RESID 55 (R): 4.081 0.432 ----- -0.373 -0.902 -1.060 RESID 56 (I): 3.832 0.084 ----- 0.108 -0.149 0.886 RESID 57 (I): 1.499 0.208 ----- -0.026 -0.446 0.616 RESID 58 (P): ----- -0.235 ----- -0.484 1.936 ----- RESID 59 (G): 4.809 ----- ----- -0.390 ----- 1.004 RESID 60 (F): -2.869 -0.033 ----- -1.289 -2.687 0.212 RESID 61 (M): -0.001 0.370 ----- -0.598 1.523 0.318 RESID 62 (C): -4.650 0.198 ----- -1.204 30.265 0.000 RESID 63 (Q): 8.456 0.774 ----- -1.436 -1.450 0.939 RESID 64 (G): -1.925 ----- ----- -0.765 ----- -1.114 RESID 65 (G): -4.538 ----- ----- 1.901 ----- 1.653 RESID 66 (D): -1.725 -0.697 ----- -2.396 -3.752 1.839 RESID 67 (F): -8.565 0.015 ----- -3.848 -1.215 -2.271 RESID 68 (T): -0.149 0.335 ----- -0.957 -1.086 -0.839 RESID 69 (R): 0.091 0.440 ----- -3.584 32.801 0.168 RESID 70 (H): -5.051 0.033 ----- 0.172 29.688 -1.830 RESID 71 (N): -3.769 -0.201 ----- -2.065 -0.750 -0.856 RESID 72 (G): 2.444 ----- ----- -0.570 ----- 1.287 RESID 73 (T): -1.633 0.104 ----- -0.438 -28.329 -0.008 RESID 74 (G): 3.704 ----- ----- -0.297 ----- 0.537 RESID 75 (G): 1.890 ----- ----- -1.229 ----- -0.003 RESID 76 (K): -5.494 0.079 ----- 1.204 -1.564 0.571 RESID 77 (S): -2.876 0.387 ----- -1.083 -22.950 ----- RESID 78 (I): -3.347 0.421 ----- 1.017 1.216 0.960 RESID 79 (Y): 1.430 0.037 ----- -1.096 -0.303 0.124 RESID 80 (G): -3.229 ----- ----- -1.375 ----- -0.817 RESID 81 (E): 0.518 -0.557 ----- 3.640 -1.571 0.172 RESID 82 (K): ----- 0.620 ----- -1.965 1.836 0.171 RESID 83 (F): 1.113 0.067 ----- -0.010 0.226 1.092 RESID 84 (E): 0.167 -0.299 ----- 0.311 -0.897 0.761 RESID 85 (D): -2.731 -0.211 ----- -1.803 -0.845 0.200 RESID 86 (E): 5.515 -0.459 ----- 2.667 0.684 0.548 RESID 87 (N): -6.420 0.172 ----- 0.638 -0.490 -0.881 RESID 88 (F): -3.259 1.060 ----- -0.537 0.428 0.354 RESID 89 (I): -0.833 -0.177 ----- 0.907 1.258 0.389 RESID 90 (L): -3.399 0.145 ----- 0.832 1.224 -0.057 RESID 91 (K): -2.588 0.533 ----- -1.515 1.063 0.153 RESID 92 (H): 1.818 -0.001 ----- -0.267 -1.691 2.267 RESID 93 (T): -4.039 -0.468 ----- 1.739 0.389 -0.758 RESID 94 (G): -2.742 ----- ----- 1.218 ----- 0.058 RESID 95 (P): ----- -0.706 ----- -0.182 29.802 ----- RESID 96 (G): 3.185 ----- ----- -0.698 ----- 0.514 RESID 97 (I): 0.603 -0.222 ----- 0.068 -0.906 -0.534 RESID 98 (L): 2.136 0.327 ----- 0.444 -1.348 -0.444 RESID 99 (S): 2.190 0.200 ----- -1.678 -0.497 0.873 RESID 100 (M): 1.470 0.470 ----- -0.524 -1.945 0.063 RESID 101 (A): -4.014 0.283 ----- -0.449 2.451 -0.933 RESID 102 (N): -5.485 -0.161 ----- 1.577 -0.043 0.354 RESID 103 (A): 1.742 0.686 ----- -4.115 -0.132 0.088 RESID 104 (G): 3.524 ----- ----- -1.386 ----- 0.009 RESID 105 (P): ----- -0.067 ----- 0.833 1.188 ----- RESID 106 (N): -1.427 -0.248 ----- -0.223 0.570 0.068 RESID 107 (T): 1.815 0.065 ----- -0.909 -30.998 2.616 RESID 108 (N): -0.287 -0.364 ----- 2.130 1.352 -0.134 RESID 109 (G): 0.443 ----- ----- 0.828 ----- 0.839 RESID 110 (S): 2.402 0.157 ----- -1.045 3.258 0.654 RESID 111 (Q): 1.533 0.970 ----- -0.410 2.133 -0.179 RESID 112 (F): 1.375 1.615 ----- -2.974 4.954 0.466 RESID 113 (F): -5.906 1.508 ----- -1.383 1.284 2.597 RESID 114 (I): -4.660 0.811 ----- -1.506 1.193 0.664 RESID 115 (C): -4.539 -0.074 ----- 1.614 29.895 1.202 RESID 116 (T): -3.995 -0.027 ----- -0.414 -1.976 0.871 RESID 117 (A): 0.704 0.010 ----- -1.084 1.506 0.569 RESID 118 (K): -2.345 -0.214 ----- 0.207 0.959 0.150 RESID 119 (T): 0.326 1.416 ----- -1.241 ----- -0.598 RESID 120 (E): 1.709 0.162 ----- 0.528 ----- 1.563 RESID 121 (W): -1.153 0.208 ----- 1.464 -1.267 -0.326 RESID 122 (L): -0.249 0.301 ----- -2.415 -2.603 0.234 RESID 123 (D): 4.799 0.852 ----- 0.627 -0.775 -0.230 RESID 124 (G): 4.290 ----- ----- -0.760 ----- 1.006 RESID 125 (K): -1.864 0.108 ----- -0.780 2.700 -0.541 RESID 126 (H): 6.138 -0.023 ----- -0.125 ----- -0.019 RESID 127 (V): 4.101 -0.232 ----- 2.492 -0.044 -0.252 RESID 128 (V): 5.700 -0.227 ----- ----- -1.216 0.765 RESID 129 (F): -4.046 0.206 ----- -0.206 2.641 0.019 RESID 130 (G): 2.598 ----- ----- 0.944 ----- -0.069 RESID 131 (K): -1.230 0.604 ----- -1.067 0.256 0.160 RESID 132 (V): -1.200 -0.001 ----- -0.173 2.081 0.501 RESID 133 (K): 2.688 0.272 ----- -0.513 0.400 0.635 RESID 134 (E): 1.096 0.156 ----- -0.794 0.371 -0.055 RESID 135 (G): -3.652 ----- ----- 0.953 ----- -0.007 RESID 136 (M): 3.042 0.290 ----- 0.192 -2.011 0.339 RESID 137 (N): -2.872 0.014 ----- 0.117 -1.540 0.136 RESID 138 (I): 4.584 -0.165 ----- -1.719 -2.531 0.176 RESID 139 (V): 2.721 0.152 ----- -0.735 -0.435 -0.546 RESID 140 (E): -1.795 -0.138 ----- 0.257 0.011 0.797 RESID 141 (A): -1.801 -0.072 ----- -0.073 -0.444 -0.042 RESID 142 (M): -0.533 -0.319 ----- 0.292 1.215 0.263 RESID 143 (E): -1.264 -0.302 ----- 0.015 1.371 -0.190 RESID 144 (R): -5.367 -0.060 ----- -0.323 0.138 -0.264 RESID 145 (F): -1.513 0.066 ----- 0.477 -0.463 -0.354 RESID 146 (G): -2.971 ----- ----- 0.589 ----- 0.038 RESID 147 (S): -6.831 -0.054 ----- 0.831 ----- -0.426 RESID 148 (R): -5.620 0.148 ----- 0.645 -0.178 -0.122 RESID 149 (N): -2.527 0.242 ----- -1.720 -0.757 -0.232 RESID 150 (G): 1.195 ----- ----- -0.114 ----- 0.055 RESID 151 (K): -2.062 0.205 ----- -0.797 -0.538 -0.495 RESID 152 (T): 5.645 0.788 ----- -0.853 0.297 0.823 RESID 153 (S): -3.619 0.120 ----- -2.429 -0.387 0.499 RESID 154 (K): -0.545 0.086 ----- -0.782 4.328 -0.023 RESID 155 (K): 0.064 -0.235 ----- 1.082 -0.401 0.426 RESID 156 (I): 4.826 -0.063 ----- -1.103 -1.347 0.836 RESID 157 (T): -2.729 0.450 ----- -0.025 0.592 0.759 RESID 158 (I): -0.619 -0.635 ----- 0.257 -0.988 -0.083 RESID 159 (A): 0.867 -0.091 ----- 0.330 -0.591 0.133 RESID 160 (D): -4.952 0.216 ----- -1.269 0.369 0.284 RESID 161 (C): -1.018 1.756 ----- 0.329 0.823 0.336 RESID 162 (G): -3.576 ----- ----- 0.436 ----- 0.100 RESID 163 (Q): 0.468 0.535 ----- -1.186 1.228 0.696 RESID 164 (L): -1.353 0.207 ----- -1.585 1.429 -0.469 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 155 Average Difference: 0.582 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 186 Average Difference: -0.127 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.616 ppm Count: 162 Average Difference: 0.552 +/- 2.565 ppm DATA CS_STAT_INFO CB RMS: 9.567 ppm Count: 136 Average Difference: -0.590 +/- 9.584 ppm DATA CS_STAT_INFO HN RMS: 0.787 ppm Count: 155 Average Difference: -0.249 +/- 0.749 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.234 -0.058 RESID 2 (V): CA 61.492 61.492 62.033 -0.541 RESID 2 (V): CB 33.126 33.126 33.347 -0.221 RESID 3 (N): N 126.515 126.515 124.756 1.759 RESID 3 (N): HA 5.137 5.137 4.938 0.199 RESID 3 (N): CA 51.008 51.008 51.824 -0.816 RESID 3 (N): CB 37.799 37.799 39.376 -1.577 RESID 3 (N): H 8.600 8.600 8.434 0.166 RESID 4 (P): HA 4.753 4.753 4.510 0.243 RESID 4 (P): CA 62.669 62.669 63.004 -0.335 RESID 4 (P): CB 33.138 33.138 32.749 0.389 RESID 5 (T): N 114.826 114.826 116.692 -1.866 RESID 5 (T): HA 5.716 5.716 4.617 1.099 RESID 5 (T): CA 60.698 60.698 61.283 -0.585 RESID 5 (T): CB 41.142 41.142 71.806 -30.664 RESID 5 (T): H 8.771 8.771 8.198 0.573 RESID 6 (V): N 120.113 120.113 121.831 -1.718 RESID 6 (V): HA 5.339 5.339 5.502 -0.163 RESID 6 (V): CA 58.797 58.797 59.147 -0.350 RESID 6 (V): CB 36.135 36.135 35.321 0.814 RESID 6 (V): H 8.741 8.741 8.252 0.489 RESID 7 (F): N 118.968 118.968 122.277 -3.309 RESID 7 (F): HA 5.895 5.895 5.132 0.763 RESID 7 (F): CA 55.688 55.688 55.824 -0.136 RESID 7 (F): CB 43.043 43.043 40.975 2.068 RESID 7 (F): H 8.954 8.954 8.140 0.814 RESID 8 (F): N 116.774 116.774 119.807 -3.033 RESID 8 (F): HA 5.317 5.317 4.835 0.482 RESID 8 (F): CA 53.423 53.423 57.154 -3.731 RESID 8 (F): CB 42.870 42.870 41.096 1.774 RESID 8 (F): H 9.540 9.540 8.673 0.867 RESID 9 (D): N 123.959 123.959 125.617 -1.658 RESID 9 (D): HA 5.533 5.533 4.847 0.686 RESID 9 (D): CA 54.765 54.765 55.468 -0.703 RESID 9 (D): CB 41.313 41.313 41.555 -0.242 RESID 9 (D): H 9.266 9.266 9.099 0.167 RESID 10 (I): N 124.122 124.122 125.979 -1.857 RESID 10 (I): HA 5.172 5.172 4.460 0.712 RESID 10 (I): CA 58.159 58.159 59.402 -1.243 RESID 10 (I): CB 37.703 37.703 36.426 1.277 RESID 10 (I): H 9.030 9.030 8.116 0.914 RESID 11 (A): N 132.244 132.244 131.932 0.312 RESID 11 (A): HA 5.165 5.165 4.699 0.466 RESID 11 (A): CA 50.664 50.664 50.524 0.140 RESID 11 (A): CB 52.561 52.561 21.449 31.112 RESID 11 (A): H 9.603 9.603 9.350 0.253 RESID 12 (V): N 118.199 118.199 125.337 -7.138 RESID 12 (V): HA 4.511 4.511 4.802 -0.291 RESID 12 (V): CA 60.426 60.426 60.090 0.336 RESID 12 (V): CB 33.181 33.181 31.267 1.914 RESID 12 (V): H 8.943 8.943 8.674 0.269 RESID 13 (D): N 130.748 130.748 129.712 1.036 RESID 13 (D): HA 4.320 4.320 4.282 0.038 RESID 13 (D): CA 55.826 55.826 55.582 0.244 RESID 13 (D): CB 39.835 39.835 40.108 -0.273 RESID 13 (D): H 9.846 9.846 9.214 0.632 RESID 14 (G): N 101.493 101.493 103.691 -2.198 RESID 14 (G): CA 45.082 45.082 45.337 -0.255 RESID 14 (G): H 8.558 8.558 8.723 -0.165 RESID 15 (E): N 123.014 123.014 120.853 2.161 RESID 15 (E): HA 4.836 4.836 4.734 0.102 RESID 15 (E): CA 52.753 52.753 52.447 0.306 RESID 15 (E): CB 30.236 30.236 29.618 0.618 RESID 15 (E): H 8.046 8.046 7.775 0.271 RESID 16 (P): HA 4.176 4.176 4.875 -0.699 RESID 16 (P): CA 64.546 64.546 62.770 1.776 RESID 16 (P): CB 62.111 62.111 31.689 30.422 RESID 17 (L): N 125.784 125.784 124.832 0.952 RESID 17 (L): HA 4.687 4.687 4.156 0.531 RESID 17 (L): CA 55.348 55.348 56.499 -1.151 RESID 17 (L): CB 44.157 44.157 42.235 1.922 RESID 17 (L): H 9.189 9.189 8.241 0.948 RESID 18 (G): N 102.200 102.200 103.996 -1.796 RESID 18 (G): CA 44.969 44.969 45.134 -0.165 RESID 18 (G): H 7.256 7.256 7.457 -0.201 RESID 19 (R): N 120.995 120.995 120.533 0.462 RESID 19 (R): HA 5.622 5.622 4.717 0.905 RESID 19 (R): CA 55.015 55.015 54.575 0.440 RESID 19 (R): CB 33.340 33.340 33.391 -0.051 RESID 19 (R): H 8.320 8.320 8.279 0.041 RESID 20 (V): N 126.616 126.616 122.414 4.202 RESID 20 (V): HA 4.603 4.603 4.945 -0.342 RESID 20 (V): CA 59.941 59.941 61.443 -1.502 RESID 20 (V): CB 34.883 34.883 33.547 1.336 RESID 20 (V): H 9.364 9.364 8.017 1.347 RESID 21 (S): N 120.061 120.061 121.742 -1.681 RESID 21 (S): HA 5.515 5.515 4.994 0.521 RESID 21 (S): CA 55.317 55.317 56.581 -1.264 RESID 21 (S): CB 36.773 36.773 65.711 -28.938 RESID 21 (S): H 8.768 8.768 8.020 0.748 RESID 22 (F): N 118.878 118.878 118.432 0.446 RESID 22 (F): HA 5.237 5.237 5.005 0.232 RESID 22 (F): CA 55.688 55.688 56.886 -1.198 RESID 22 (F): CB 42.574 42.574 41.760 0.814 RESID 22 (F): H 9.508 9.508 8.835 0.673 RESID 23 (E): N 122.926 122.926 124.588 -1.662 RESID 23 (E): HA 4.749 4.749 4.303 0.446 RESID 23 (E): CA 54.949 54.949 55.808 -0.859 RESID 23 (E): CB 31.629 31.629 29.702 1.927 RESID 23 (E): H 8.740 8.740 8.940 -0.200 RESID 24 (L): N 122.262 122.262 127.175 -4.913 RESID 24 (L): HA 4.697 4.697 4.506 0.191 RESID 24 (L): CA 51.551 51.551 54.691 -3.140 RESID 24 (L): CB 43.120 43.120 42.892 0.228 RESID 24 (L): H 8.185 8.185 7.843 0.342 RESID 25 (F): N 124.423 124.423 123.408 1.015 RESID 25 (F): HA 5.108 5.108 4.730 0.378 RESID 25 (F): CA 54.290 54.290 57.032 -2.742 RESID 25 (F): CB 35.961 35.961 36.980 -1.019 RESID 25 (F): H 8.815 8.815 8.976 -0.161 RESID 26 (A): N 128.683 128.683 125.843 2.840 RESID 26 (A): HA 3.771 3.771 4.353 -0.582 RESID 26 (A): CA 54.286 54.286 54.376 -0.090 RESID 26 (A): CB 18.625 18.625 18.422 0.202 RESID 26 (A): H 8.433 8.433 7.971 0.462 RESID 27 (D): N 114.069 114.069 117.742 -3.673 RESID 27 (D): HA 4.243 4.243 4.535 -0.292 RESID 27 (D): CA 55.328 55.328 56.396 -1.068 RESID 27 (D): CB 38.855 38.855 41.173 -2.318 RESID 27 (D): H 9.052 9.052 8.332 0.721 RESID 28 (K): N 117.763 117.763 116.349 1.414 RESID 28 (K): HA 4.571 4.571 4.511 0.060 RESID 28 (K): CA 56.232 56.232 56.766 -0.534 RESID 28 (K): CB 35.922 35.922 35.124 0.798 RESID 28 (K): H 7.545 7.545 8.094 -0.549 RESID 29 (V): N 114.212 114.212 114.710 -0.498 RESID 29 (V): HA 4.451 4.451 4.968 -0.517 RESID 29 (V): CA 58.089 58.089 58.659 -0.570 RESID 29 (V): CB 31.745 31.745 31.169 0.576 RESID 29 (V): H 8.368 8.368 8.248 0.120 RESID 30 (P): HA 4.395 4.395 4.464 -0.069 RESID 30 (P): CA 66.083 66.083 64.356 1.727 RESID 30 (P): CB 31.304 31.304 31.886 -0.582 RESID 31 (K): N 123.500 123.500 117.615 5.885 RESID 31 (K): HA 4.007 4.007 4.210 -0.203 RESID 31 (K): CA 60.356 60.356 58.839 1.517 RESID 31 (K): CB 32.279 32.279 32.788 -0.509 RESID 31 (K): H 10.663 10.663 7.966 2.697 RESID 32 (T): N 123.707 123.707 116.121 7.586 RESID 32 (T): HA 3.988 3.988 4.186 -0.198 RESID 32 (T): CA 37.678 37.678 65.451 -27.773 RESID 32 (T): CB 38.883 38.883 68.740 -29.858 RESID 32 (T): H 10.283 10.283 7.479 2.804 RESID 33 (A): N 125.366 125.366 124.274 1.092 RESID 33 (A): HA 4.037 4.037 4.265 -0.228 RESID 33 (A): CA 55.867 55.867 55.658 0.209 RESID 33 (A): CB 18.235 18.235 18.207 0.028 RESID 33 (A): H 9.281 9.281 8.184 1.097 RESID 34 (E): N 117.040 117.040 117.926 -0.886 RESID 34 (E): HA 4.509 4.509 3.986 0.523 RESID 34 (E): CA 57.886 57.886 60.053 -2.167 RESID 34 (E): CB 57.903 57.903 29.400 28.503 RESID 34 (E): H 8.027 8.027 8.486 -0.459 RESID 35 (N): N 115.398 115.398 117.983 -2.585 RESID 35 (N): HA 4.054 4.054 4.544 -0.490 RESID 35 (N): CA 56.631 56.631 56.394 0.237 RESID 35 (N): CB 39.465 39.465 38.134 1.331 RESID 35 (N): H 7.139 7.139 7.572 -0.433 RESID 36 (F): N 117.607 117.607 120.966 -3.359 RESID 36 (F): HA 4.109 4.109 4.249 -0.140 RESID 36 (F): CA 61.391 61.391 60.844 0.547 RESID 36 (F): CB 40.013 40.013 39.233 0.780 RESID 36 (F): H 7.012 7.012 7.876 -0.864 RESID 37 (R): N 120.804 120.804 120.701 0.103 RESID 37 (R): HA 3.632 3.632 4.003 -0.371 RESID 37 (R): CA 60.381 60.381 59.558 0.823 RESID 37 (R): CB 29.860 29.860 30.326 -0.466 RESID 37 (R): H 8.935 8.935 8.383 0.553 RESID 38 (A): N 118.869 118.869 122.459 -3.590 RESID 38 (A): HA 4.069 4.069 4.187 -0.118 RESID 38 (A): CA 54.340 54.340 55.089 -0.749 RESID 38 (A): CB 18.235 18.235 18.238 -0.003 RESID 38 (A): H 8.687 8.687 8.480 0.207 RESID 39 (L): N 120.488 120.488 118.814 1.674 RESID 39 (L): HA 3.744 3.744 3.993 -0.249 RESID 39 (L): CA 57.115 57.115 57.239 -0.124 RESID 39 (L): CB 41.026 41.026 42.160 -1.134 RESID 39 (L): H 8.173 8.173 7.585 0.588 RESID 40 (S): N 118.952 118.952 114.070 4.882 RESID 40 (S): HA 4.444 4.444 3.870 0.574 RESID 40 (S): CA 62.334 62.334 61.046 1.288 RESID 40 (S): CB 62.884 62.884 62.475 0.409 RESID 40 (S): H 7.900 7.900 7.936 -0.036 RESID 41 (T): N 108.208 108.208 113.976 -5.768 RESID 41 (T): HA 4.288 4.288 4.002 0.286 RESID 41 (T): CA 62.810 62.810 64.666 -1.856 RESID 41 (T): CB 69.221 69.221 69.240 -0.019 RESID 41 (T): H 7.974 7.974 8.383 -0.409 RESID 42 (G): N 108.122 108.122 109.227 -1.105 RESID 42 (G): CA 45.757 45.757 45.183 0.574 RESID 42 (G): H 7.582 7.582 8.039 -0.457 RESID 43 (E): N 118.454 118.454 122.679 -4.225 RESID 43 (E): HA 4.120 4.120 3.952 0.168 RESID 43 (E): CA 58.357 58.357 58.465 -0.108 RESID 43 (E): CB 29.942 29.942 29.100 0.842 RESID 43 (E): H 8.009 8.009 7.889 0.120 RESID 44 (K): N 118.055 118.055 118.648 -0.593 RESID 44 (K): HA 4.281 4.281 3.906 0.375 RESID 44 (K): CA 54.120 54.120 57.264 -3.144 RESID 44 (K): CB 30.296 30.296 32.349 -2.053 RESID 44 (K): H 9.102 9.102 7.634 1.468 RESID 45 (G): N 105.305 105.305 106.386 -1.081 RESID 45 (G): CA 44.531 44.531 44.945 -0.414 RESID 45 (G): H 7.939 7.939 8.215 -0.276 RESID 46 (F): N 113.461 113.461 114.530 -1.069 RESID 46 (F): HA 4.624 4.624 4.760 -0.136 RESID 46 (F): CA 53.881 53.881 55.917 -2.037 RESID 46 (F): CB 39.468 39.468 38.986 0.482 RESID 46 (F): H 6.413 6.413 7.345 -0.932 RESID 47 (G): N 104.416 104.416 106.542 -2.126 RESID 47 (G): CA 45.458 45.458 45.247 0.211 RESID 47 (G): H 7.686 7.686 8.377 -0.691 RESID 48 (Y): N 113.530 113.530 120.783 -7.253 RESID 48 (Y): HA 4.208 4.208 4.815 -0.607 RESID 48 (Y): CA 57.039 57.039 57.102 -0.063 RESID 48 (Y): CB 38.419 38.419 38.930 -0.511 RESID 48 (Y): H 6.887 6.887 8.602 -1.715 RESID 49 (K): N 124.631 124.631 124.617 0.014 RESID 49 (K): HA 3.595 3.595 4.274 -0.679 RESID 49 (K): CA 60.882 60.882 56.119 4.763 RESID 49 (K): CB 31.168 31.168 30.320 0.848 RESID 49 (K): H 8.474 8.474 8.135 0.339 RESID 50 (G): N 117.591 117.591 107.422 10.169 RESID 50 (G): CA 45.041 45.041 45.178 -0.137 RESID 50 (G): H 9.482 9.482 8.231 1.251 RESID 51 (S): N 116.156 116.156 115.157 0.999 RESID 51 (S): HA 4.658 4.658 4.982 -0.324 RESID 51 (S): CA 58.682 58.682 55.911 2.771 RESID 51 (S): CB 64.607 64.607 65.080 -0.473 RESID 51 (S): H 8.397 8.397 7.911 0.486 RESID 52 (C): N 114.800 114.800 121.875 -7.075 RESID 52 (C): HA 5.895 5.895 4.989 0.906 RESID 52 (C): CA 55.965 55.965 56.148 -0.183 RESID 52 (C): CB 31.719 31.719 28.404 3.315 RESID 52 (C): H 9.858 9.858 8.381 1.477 RESID 53 (F): N 122.839 122.839 124.095 -1.256 RESID 53 (F): HA 4.853 4.853 4.536 0.317 RESID 53 (F): CA 58.083 58.083 57.641 0.442 RESID 53 (F): CB 38.728 38.728 40.156 -1.428 RESID 53 (F): H 8.702 8.702 7.688 1.014 RESID 54 (H): N 119.944 119.944 121.265 -1.321 RESID 54 (H): HA 4.706 4.706 4.945 -0.239 RESID 54 (H): CA 56.985 56.985 55.751 1.234 RESID 54 (H): CB 31.344 31.344 30.154 1.190 RESID 54 (H): H 7.623 7.623 8.664 -1.041 RESID 55 (R): N 122.758 122.758 120.627 2.131 RESID 55 (R): HA 5.099 5.099 4.645 0.454 RESID 55 (R): CA 54.703 54.703 56.362 -1.659 RESID 55 (R): CB 33.771 33.771 30.207 3.564 RESID 55 (R): H 7.031 7.031 8.396 -1.365 RESID 56 (I): N 126.170 126.170 123.100 3.070 RESID 56 (I): HA 4.589 4.589 4.308 0.281 RESID 56 (I): CA 61.451 61.451 60.991 0.460 RESID 56 (I): CB 41.632 41.632 41.287 0.345 RESID 56 (I): H 9.166 9.166 7.742 1.424 RESID 57 (I): N 127.731 127.731 127.254 0.477 RESID 57 (I): HA 5.197 5.197 4.853 0.344 RESID 57 (I): CA 57.614 57.614 57.469 0.145 RESID 57 (I): CB 40.015 40.015 41.061 -1.046 RESID 57 (I): H 8.718 8.718 8.197 0.521 RESID 58 (P): HA 4.324 4.324 4.586 -0.262 RESID 58 (P): CA 62.949 62.949 63.061 -0.112 RESID 58 (P): CB 31.911 31.911 29.881 2.030 RESID 59 (G): N 113.877 113.877 108.619 5.258 RESID 59 (G): CA 45.178 45.178 45.922 -0.744 RESID 59 (G): H 9.679 9.679 8.436 1.243 RESID 60 (F): N 118.955 118.955 121.773 -2.818 RESID 60 (F): HA 5.093 5.093 5.143 -0.050 RESID 60 (F): CA 56.745 56.745 58.262 -1.517 RESID 60 (F): CB 39.693 39.693 42.319 -2.626 RESID 60 (F): H 8.095 8.095 7.878 0.217 RESID 61 (M): N 110.963 110.963 110.675 0.288 RESID 61 (M): HA 5.311 5.311 4.825 0.486 RESID 61 (M): CA 54.802 54.802 55.437 -0.635 RESID 61 (M): CB 34.892 34.892 33.741 1.151 RESID 61 (M): H 8.088 8.088 7.751 0.337 RESID 62 (C): N 114.627 114.627 118.300 -3.673 RESID 62 (C): HA 4.873 4.873 5.250 -0.377 RESID 62 (C): CA 57.335 57.335 56.861 0.474 RESID 62 (C): CB 60.060 60.060 30.429 29.631 RESID 62 (C): H 8.474 8.474 8.264 0.210 RESID 63 (Q): N 126.463 126.463 117.601 8.862 RESID 63 (Q): HA 5.376 5.376 4.616 0.760 RESID 63 (Q): CA 54.524 54.524 54.354 0.170 RESID 63 (Q): CB 30.400 30.400 33.358 -2.958 RESID 63 (Q): H 9.651 9.651 7.943 1.708 RESID 64 (G): N 110.531 110.531 107.780 2.751 RESID 64 (G): CA 44.400 44.400 46.163 -1.763 RESID 64 (G): H 7.352 7.352 8.585 -1.233 RESID 65 (G): N 105.572 105.572 109.827 -4.255 RESID 65 (G): CA 46.425 46.425 44.872 1.553 RESID 65 (G): H 9.292 9.292 8.264 1.028 RESID 66 (D): N 123.656 123.656 121.111 2.545 RESID 66 (D): HA 4.290 4.290 4.871 -0.581 RESID 66 (D): CA 51.505 51.505 52.293 -0.788 RESID 66 (D): CB 38.702 38.702 43.184 -4.482 RESID 66 (D): H 9.910 9.910 7.805 2.105 RESID 67 (F): N 115.914 115.914 121.243 -5.329 RESID 67 (F): HA 4.597 4.597 4.223 0.374 RESID 67 (F): CA 55.784 55.784 61.188 -5.404 RESID 67 (F): CB 39.357 39.357 39.665 -0.308 RESID 67 (F): H 6.624 6.624 8.990 -2.366 RESID 68 (T): N 108.853 108.853 108.311 0.542 RESID 68 (T): HA 4.638 4.638 4.184 0.454 RESID 68 (T): CA 61.621 61.621 62.082 -0.461 RESID 68 (T): CB 68.789 68.789 69.787 -0.998 RESID 68 (T): H 7.320 7.320 8.109 -0.789 RESID 69 (R): N 121.780 121.780 119.399 2.381 RESID 69 (R): HA 4.362 4.362 4.495 -0.133 RESID 69 (R): CA 55.028 55.028 54.758 0.270 RESID 69 (R): CB 61.533 61.533 31.883 29.650 RESID 69 (R): H 8.655 8.655 7.877 0.778 RESID 70 (H): N 112.009 112.009 119.502 -7.493 RESID 70 (H): HA 4.398 4.398 4.639 -0.241 RESID 70 (H): CA 57.135 57.135 56.950 0.185 RESID 70 (H): CB 58.434 58.434 31.192 27.242 RESID 70 (H): H 6.838 6.838 8.510 -1.672 RESID 71 (N): N 112.340 112.340 118.893 -6.553 RESID 71 (N): HA 4.595 4.595 4.449 0.146 RESID 71 (N): CA 52.160 52.160 53.848 -1.688 RESID 71 (N): CB 38.707 38.707 36.660 2.047 RESID 71 (N): H 7.519 7.519 8.785 -1.266 RESID 72 (G): N 110.239 110.239 105.244 4.995 RESID 72 (G): CA 44.573 44.573 45.903 -1.330 RESID 72 (G): H 9.619 9.619 8.571 1.048 RESID 73 (T): N 111.802 111.802 113.456 -1.654 RESID 73 (T): HA 4.487 4.487 4.331 0.156 RESID 73 (T): CA 62.070 62.070 62.872 -0.802 RESID 73 (T): CB 40.762 40.762 69.472 -28.710 RESID 73 (T): H 7.930 7.930 8.003 -0.073 RESID 74 (G): N 113.668 113.668 110.932 2.736 RESID 74 (G): CA 44.908 44.908 44.735 0.173 RESID 74 (G): H 8.669 8.669 8.078 0.591 RESID 75 (G): N 108.813 108.813 109.548 -0.735 RESID 75 (G): CA 43.037 43.037 44.254 -1.217 RESID 75 (G): H 8.066 8.066 8.575 -0.509 RESID 76 (K): N 115.526 115.526 115.964 -0.438 RESID 76 (K): HA 4.585 4.585 4.376 0.209 RESID 76 (K): CA 55.707 55.707 55.391 0.316 RESID 76 (K): CB 34.515 34.515 34.307 0.208 RESID 76 (K): H 6.981 6.981 6.360 0.621 RESID 77 (S): N 114.105 114.105 119.556 -5.451 RESID 77 (S): HA 5.185 5.185 4.869 0.316 RESID 77 (S): CA 56.816 56.816 58.958 -2.142 RESID 77 (S): CB 38.963 38.963 61.786 -22.823 RESID 78 (I): N 110.963 110.963 116.790 -5.827 RESID 78 (I): HA 4.170 4.170 3.674 0.496 RESID 78 (I): CA 63.517 63.517 62.974 0.543 RESID 78 (I): CB 37.308 37.308 36.206 1.102 RESID 78 (I): H 8.557 8.557 8.296 0.261 RESID 79 (Y): N 120.472 120.472 117.653 2.819 RESID 79 (Y): HA 4.667 4.667 4.685 -0.018 RESID 79 (Y): CA 56.147 56.147 58.484 -2.337 RESID 79 (Y): CB 38.725 38.725 39.879 -1.154 RESID 79 (Y): H 8.007 8.007 7.669 0.338 RESID 80 (G): N 106.402 106.402 106.158 0.244 RESID 80 (G): CA 43.748 43.748 44.140 -0.392 RESID 80 (G): H 7.115 7.115 7.695 -0.580 RESID 81 (E): N 122.838 122.838 119.316 3.522 RESID 81 (E): HA 3.946 3.946 4.208 -0.262 RESID 81 (E): CA 60.138 60.138 58.557 1.581 RESID 81 (E): CB 30.108 30.108 29.865 0.243 RESID 81 (E): H 8.878 8.878 8.609 0.269 RESID 82 (K): HA 5.525 5.525 3.812 1.713 RESID 82 (K): CA 53.775 53.775 55.630 -1.855 RESID 82 (K): CB 36.311 36.311 33.032 3.279 RESID 82 (K): H 7.799 7.799 7.473 0.326 RESID 83 (F): N 116.432 116.432 114.991 1.441 RESID 83 (F): HA 4.945 4.945 4.873 0.072 RESID 83 (F): CA 55.737 55.737 55.204 0.533 RESID 83 (F): CB 41.294 41.294 40.775 0.519 RESID 83 (F): H 9.147 9.147 7.917 1.230 RESID 84 (E): N 119.352 119.352 119.050 0.302 RESID 84 (E): HA 3.802 3.802 4.349 -0.547 RESID 84 (E): CA 56.197 56.197 55.840 0.357 RESID 84 (E): CB 29.105 29.105 30.378 -1.273 RESID 84 (E): H 9.252 9.252 8.400 0.852 RESID 85 (D): N 118.583 118.583 122.101 -3.518 RESID 85 (D): HA 4.226 4.226 4.432 -0.206 RESID 85 (D): CA 53.974 53.974 55.499 -1.525 RESID 85 (D): CB 40.785 40.785 42.112 -1.327 RESID 85 (D): H 8.593 8.593 8.304 0.289 RESID 86 (E): N 131.488 131.488 124.316 7.172 RESID 86 (E): HA 3.795 3.795 4.034 -0.239 RESID 86 (E): CA 60.273 60.273 57.694 2.579 RESID 86 (E): CB 31.639 31.639 30.595 1.044 RESID 86 (E): H 9.461 9.461 8.818 0.643 RESID 87 (N): N 106.549 106.549 112.898 -6.349 RESID 87 (N): HA 4.130 4.130 3.954 0.176 RESID 87 (N): CA 52.589 52.589 51.685 0.904 RESID 87 (N): CB 39.349 39.349 39.989 -0.640 RESID 87 (N): H 7.044 7.044 7.592 -0.548 RESID 88 (F): N 112.731 112.731 114.763 -2.032 RESID 88 (F): HA 5.927 5.927 4.905 1.022 RESID 88 (F): CA 55.688 55.688 55.903 -0.215 RESID 88 (F): CB 38.820 38.820 38.667 0.153 RESID 88 (F): H 8.319 8.319 7.941 0.378 RESID 89 (I): N 119.556 119.556 120.729 -1.173 RESID 89 (I): HA 3.652 3.652 3.866 -0.214 RESID 89 (I): CA 64.887 64.887 63.869 1.018 RESID 89 (I): CB 38.939 38.939 37.713 1.226 RESID 89 (I): H 8.302 8.302 7.911 0.391 RESID 90 (L): N 116.951 116.951 120.666 -3.715 RESID 90 (L): HA 4.456 4.456 4.333 0.123 RESID 90 (L): CA 54.185 54.185 53.286 0.899 RESID 90 (L): CB 41.910 41.910 40.885 1.025 RESID 90 (L): H 7.746 7.746 7.759 -0.013 RESID 91 (K): N 118.722 118.722 121.431 -2.709 RESID 91 (K): HA 4.628 4.628 4.157 0.471 RESID 91 (K): CA 54.315 54.315 55.598 -1.283 RESID 91 (K): CB 34.550 34.550 33.676 0.874 RESID 91 (K): H 8.057 8.057 8.061 -0.004 RESID 92 (H): N 122.221 122.221 121.800 0.421 RESID 92 (H): HA 4.342 4.342 4.378 -0.036 RESID 92 (H): CA 56.756 56.756 56.693 0.063 RESID 92 (H): CB 25.895 25.895 27.650 -1.755 RESID 92 (H): H 10.706 10.706 8.463 2.243 RESID 93 (T): N 110.178 110.178 116.196 -6.018 RESID 93 (T): HA 4.004 4.004 4.176 -0.172 RESID 93 (T): CA 63.018 63.018 63.092 -0.074 RESID 93 (T): CB 69.341 69.341 69.723 -0.382 RESID 93 (T): H 7.261 7.261 7.905 -0.644 RESID 94 (G): N 106.990 106.990 109.051 -2.061 RESID 94 (G): CA 45.454 45.454 43.686 1.768 RESID 94 (G): H 7.489 7.489 7.851 -0.362 RESID 95 (P): HA 3.804 3.804 4.341 -0.537 RESID 95 (P): CA 62.539 62.539 62.771 -0.232 RESID 95 (P): CB 61.952 61.952 32.709 29.243 RESID 96 (G): N 109.908 109.908 106.709 3.199 RESID 96 (G): CA 44.829 44.829 45.501 -0.672 RESID 96 (G): H 9.271 9.271 8.642 0.629 RESID 97 (I): N 121.176 121.176 120.269 0.907 RESID 97 (I): HA 4.115 4.115 4.254 -0.139 RESID 97 (I): CA 59.311 59.311 59.314 -0.003 RESID 97 (I): CB 37.758 37.758 38.724 -0.966 RESID 97 (I): H 6.765 6.765 7.234 -0.469 RESID 98 (L): N 128.477 128.477 126.876 1.601 RESID 98 (L): HA 4.998 4.998 4.630 0.368 RESID 98 (L): CA 53.233 53.233 52.769 0.464 RESID 98 (L): CB 43.625 43.625 44.783 -1.158 RESID 98 (L): H 7.872 7.872 8.507 -0.635 RESID 99 (S): N 118.325 118.325 116.282 2.043 RESID 99 (S): HA 5.316 5.316 5.071 0.245 RESID 99 (S): CA 54.909 54.909 56.494 -1.585 RESID 99 (S): CB 65.380 65.380 65.992 -0.612 RESID 99 (S): H 8.285 8.285 7.427 0.858 RESID 100 (M): N 122.826 122.826 121.633 1.193 RESID 100 (M): HA 5.259 5.259 4.824 0.435 RESID 100 (M): CA 53.800 53.800 54.458 -0.658 RESID 100 (M): CB 30.960 30.960 32.818 -1.858 RESID 100 (M): H 8.544 8.544 8.473 0.071 RESID 101 (A): N 125.971 125.971 130.491 -4.520 RESID 101 (A): HA 4.276 4.276 4.034 0.242 RESID 101 (A): CA 51.498 51.498 52.055 -0.557 RESID 101 (A): CB 19.403 19.403 17.419 1.984 RESID 101 (A): H 7.999 7.999 8.855 -0.856 RESID 102 (N): N 113.207 113.207 119.738 -6.531 RESID 102 (N): HA 4.576 4.576 4.914 -0.338 RESID 102 (N): CA 53.841 53.841 52.090 1.751 RESID 102 (N): CB 40.379 40.379 41.096 -0.717 RESID 102 (N): H 8.097 8.097 7.919 0.178 RESID 103 (A): N 123.056 123.056 121.699 1.357 RESID 103 (A): HA 4.785 4.785 4.136 0.649 RESID 103 (A): CA 50.154 50.154 54.223 -4.069 RESID 103 (A): CB 19.029 19.029 19.016 0.013 RESID 103 (A): H 8.787 8.787 8.934 -0.147 RESID 104 (G): N 108.942 108.942 105.090 3.852 RESID 104 (G): CA 43.409 43.409 44.803 -1.394 RESID 104 (G): H 8.111 8.111 8.441 -0.330 RESID 105 (P): HA 4.327 4.327 4.425 -0.098 RESID 105 (P): CA 63.883 63.883 63.062 0.821 RESID 105 (P): CB 31.902 31.902 29.846 2.056 RESID 106 (N): N 118.866 118.866 121.549 -2.683 RESID 106 (N): HA 3.997 3.997 4.394 -0.397 RESID 106 (N): CA 54.103 54.103 54.403 -0.300 RESID 106 (N): CB 36.992 36.992 37.416 -0.424 RESID 106 (N): H 8.866 8.866 8.282 0.584 RESID 107 (T): N 109.971 109.971 106.757 3.214 RESID 107 (T): HA 4.434 4.434 3.837 0.597 RESID 107 (T): CA 60.040 60.040 63.630 -3.590 RESID 107 (T): CB 39.196 39.196 68.046 -28.850 RESID 107 (T): H 10.165 10.165 8.612 1.553 RESID 108 (N): N 120.251 120.251 118.065 2.186 RESID 108 (N): HA 4.215 4.215 5.284 -1.069 RESID 108 (N): CA 55.448 55.448 51.686 3.762 RESID 108 (N): CB 39.600 39.600 38.891 0.709 RESID 108 (N): H 7.349 7.349 7.699 -0.350 RESID 109 (G): N 110.632 110.632 108.846 1.786 RESID 109 (G): CA 46.039 46.039 45.633 0.407 RESID 109 (G): H 9.188 9.188 8.362 0.826 RESID 110 (S): N 116.806 116.806 110.939 5.867 RESID 110 (S): HA 4.698 4.698 4.583 0.115 RESID 110 (S): CA 57.454 57.454 57.773 -0.319 RESID 110 (S): CB 65.964 65.964 63.715 2.248 RESID 110 (S): H 8.738 8.738 8.091 0.647 RESID 111 (Q): N 124.263 124.263 120.262 4.001 RESID 111 (Q): HA 5.168 5.168 4.252 0.916 RESID 111 (Q): CA 57.494 57.494 57.607 -0.113 RESID 111 (Q): CB 31.632 31.632 29.262 2.370 RESID 111 (Q): H 8.388 8.388 8.479 -0.091 RESID 112 (F): N 117.560 117.560 115.330 2.230 RESID 112 (F): HA 5.714 5.714 4.011 1.703 RESID 112 (F): CA 55.447 55.447 58.374 -2.927 RESID 112 (F): CB 43.000 43.000 37.915 5.085 RESID 112 (F): H 8.058 8.058 7.624 0.434 RESID 113 (F): N 116.199 116.199 122.615 -6.416 RESID 113 (F): HA 5.670 5.670 4.236 1.434 RESID 113 (F): CA 54.437 54.437 55.752 -1.315 RESID 113 (F): CB 42.617 42.617 41.837 0.780 RESID 113 (F): H 9.795 9.795 7.219 2.576 RESID 114 (I): N 118.391 118.391 124.793 -6.402 RESID 114 (I): HA 4.794 4.794 3.845 0.949 RESID 114 (I): CA 60.060 60.060 61.088 -1.028 RESID 114 (I): CB 40.162 40.162 38.950 1.212 RESID 114 (I): H 9.098 9.098 7.931 1.167 RESID 115 (C): N 125.271 125.271 128.482 -3.211 RESID 115 (C): HA 4.752 4.752 4.870 -0.118 RESID 115 (C): CA 60.672 60.672 58.372 2.300 RESID 115 (C): CB 58.569 58.569 28.210 30.359 RESID 115 (C): H 9.597 9.597 8.180 1.417 RESID 116 (T): N 115.478 115.478 119.081 -3.603 RESID 116 (T): HA 4.324 4.324 4.300 0.024 RESID 116 (T): CA 60.720 60.720 61.828 -1.108 RESID 116 (T): CB 66.502 66.502 68.762 -2.260 RESID 116 (T): H 8.947 8.947 8.250 0.697 RESID 117 (A): N 121.996 121.996 121.959 0.037 RESID 117 (A): HA 4.358 4.358 4.347 0.011 RESID 117 (A): CA 50.511 50.511 51.633 -1.123 RESID 117 (A): CB 22.608 22.608 20.493 2.115 RESID 117 (A): H 7.602 7.602 7.209 0.393 RESID 118 (K): N 119.550 119.550 122.110 -2.560 RESID 118 (K): HA 3.779 3.779 4.000 -0.221 RESID 118 (K): CA 57.664 57.664 57.365 0.298 RESID 118 (K): CB 32.499 32.499 31.231 1.268 RESID 118 (K): H 8.690 8.690 8.450 0.240 RESID 119 (T): N 118.759 118.759 116.543 2.216 RESID 119 (T): HA 3.623 3.623 2.208 1.415 RESID 119 (T): CA 57.088 57.088 59.498 -2.410 RESID 119 (T): H 7.328 7.328 7.811 -0.483 RESID 120 (E): N 124.407 124.407 122.459 1.948 RESID 120 (E): HA 4.120 4.120 4.007 0.113 RESID 120 (E): CA 59.072 59.072 58.523 0.549 RESID 120 (E): H 9.092 9.092 8.221 0.871 RESID 121 (W): N 117.495 117.495 118.160 -0.665 RESID 121 (W): HA 4.653 4.653 4.414 0.239 RESID 121 (W): CA 59.461 59.461 57.375 2.086 RESID 121 (W): CB 26.750 26.750 27.955 -1.205 RESID 121 (W): H 7.251 7.251 7.351 -0.100 RESID 122 (L): N 119.528 119.528 119.018 0.510 RESID 122 (L): HA 4.251 4.251 4.038 0.213 RESID 122 (L): CA 54.500 54.500 56.519 -2.019 RESID 122 (L): CB 38.899 38.899 41.224 -2.325 RESID 122 (L): H 7.019 7.019 6.944 0.075 RESID 123 (D): N 121.832 121.832 116.992 4.840 RESID 123 (D): HA 5.165 5.165 4.324 0.841 RESID 123 (D): CA 55.856 55.856 55.122 0.734 RESID 123 (D): CB 39.372 39.372 40.141 -0.769 RESID 123 (D): H 7.607 7.607 7.841 -0.234 RESID 124 (G): N 110.836 110.836 106.528 4.308 RESID 124 (G): CA 45.023 45.023 45.834 -0.811 RESID 124 (G): H 9.522 9.522 8.613 0.909 RESID 125 (K): N 115.016 115.016 116.941 -1.925 RESID 125 (K): HA 4.109 4.109 4.022 0.087 RESID 125 (K): CA 56.248 56.248 57.104 -0.856 RESID 125 (K): CB 35.389 35.389 32.822 2.567 RESID 125 (K): H 7.727 7.727 8.308 -0.581 RESID 126 (H): N 119.223 119.223 113.269 5.954 RESID 126 (H): HA 4.799 4.799 4.948 -0.149 RESID 126 (H): CA 54.559 54.559 54.661 -0.102 RESID 126 (H): H 7.571 7.571 7.640 -0.069 RESID 127 (V): N 124.730 124.730 120.595 4.135 RESID 127 (V): HA 4.258 4.258 4.439 -0.181 RESID 127 (V): CA 63.647 63.647 61.121 2.526 RESID 127 (V): CB 33.416 33.416 33.593 -0.177 RESID 127 (V): H 8.474 8.474 8.762 -0.288 RESID 128 (V): N 132.814 132.814 127.216 5.598 RESID 128 (V): HA 4.150 4.150 4.382 -0.232 RESID 128 (V): CB 31.369 31.369 32.605 -1.236 RESID 128 (V): H 9.470 9.470 8.738 0.732 RESID 129 (F): N 117.478 117.478 121.128 -3.650 RESID 129 (F): HA 5.253 5.253 5.034 0.219 RESID 129 (F): CA 55.907 55.907 56.028 -0.121 RESID 129 (F): CB 42.456 42.456 39.999 2.457 RESID 129 (F): H 8.086 8.086 7.909 0.177 RESID 130 (G): N 110.497 110.497 108.035 2.462 RESID 130 (G): CA 46.394 46.394 45.212 1.182 RESID 130 (G): H 7.297 7.297 7.359 -0.062 RESID 131 (K): N 115.059 115.059 118.090 -3.031 RESID 131 (K): HA 5.207 5.207 4.578 0.629 RESID 131 (K): CA 54.795 54.795 55.275 -0.480 RESID 131 (K): CB 35.852 35.852 35.583 0.269 RESID 131 (K): H 8.353 8.353 8.116 0.237 RESID 132 (V): N 123.802 123.802 126.051 -2.249 RESID 132 (V): HA 3.888 3.888 3.757 0.131 RESID 132 (V): CA 63.947 63.947 63.714 0.233 RESID 132 (V): CB 32.547 32.547 30.457 2.090 RESID 132 (V): H 9.015 9.015 8.526 0.489 RESID 133 (K): N 131.324 131.324 127.506 3.818 RESID 133 (K): HA 4.424 4.424 4.124 0.300 RESID 133 (K): CA 56.659 56.659 57.094 -0.436 RESID 133 (K): CB 33.867 33.867 33.639 0.228 RESID 133 (K): H 9.469 9.469 8.682 0.787 RESID 134 (E): N 118.178 118.178 116.068 2.110 RESID 134 (E): HA 4.559 4.559 4.360 0.199 RESID 134 (E): CA 55.148 55.148 55.821 -0.673 RESID 134 (E): CB 32.736 32.736 32.392 0.344 RESID 134 (E): H 7.543 7.543 7.686 -0.143 RESID 135 (G): N 107.767 107.767 109.207 -1.440 RESID 135 (G): CA 45.867 45.867 45.318 0.549 RESID 135 (G): H 8.693 8.693 8.916 -0.223 RESID 136 (M): N 122.307 122.307 119.646 2.661 RESID 136 (M): HA 4.437 4.437 4.119 0.318 RESID 136 (M): CA 56.659 56.659 57.026 -0.367 RESID 136 (M): CB 30.025 30.025 32.191 -2.166 RESID 136 (M): H 8.790 8.790 8.182 0.608 RESID 137 (N): N 114.221 114.221 117.795 -3.574 RESID 137 (N): HA 4.450 4.450 4.434 0.016 RESID 137 (N): CA 55.926 55.926 55.888 0.038 RESID 137 (N): CB 35.817 35.817 37.351 -1.534 RESID 137 (N): H 8.849 8.849 8.300 0.549 RESID 138 (I): N 123.949 123.949 119.954 3.995 RESID 138 (I): HA 3.750 3.750 3.936 -0.186 RESID 138 (I): CA 61.331 61.331 63.253 -1.922 RESID 138 (I): CB 34.340 34.340 36.855 -2.515 RESID 138 (I): H 7.642 7.642 7.669 -0.027 RESID 139 (V): N 121.654 121.654 119.376 2.278 RESID 139 (V): HA 3.844 3.844 3.689 0.155 RESID 139 (V): CA 66.031 66.031 66.242 -0.211 RESID 139 (V): CB 30.976 30.976 30.584 0.392 RESID 139 (V): H 7.244 7.244 7.424 -0.180 RESID 140 (E): N 117.078 117.078 118.768 -1.690 RESID 140 (E): HA 4.043 4.043 4.010 0.033 RESID 140 (E): CA 59.162 59.162 59.316 -0.154 RESID 140 (E): CB 29.419 29.419 29.541 -0.122 RESID 140 (E): H 8.291 8.291 7.667 0.624 RESID 141 (A): N 120.813 120.813 122.177 -1.364 RESID 141 (A): HA 4.061 4.061 4.122 -0.061 RESID 141 (A): CA 54.729 54.729 54.778 -0.049 RESID 141 (A): CB 18.016 18.016 18.439 -0.423 RESID 141 (A): H 7.495 7.495 7.286 0.209 RESID 142 (M): N 117.301 117.301 117.763 -0.462 RESID 142 (M): HA 3.938 3.938 4.279 -0.341 RESID 142 (M): CA 59.610 59.610 59.253 0.357 RESID 142 (M): CB 33.678 33.678 32.214 1.464 RESID 142 (M): H 8.259 8.259 7.820 0.439 RESID 143 (E): N 116.052 116.052 118.129 -2.077 RESID 143 (E): HA 3.716 3.716 4.095 -0.379 RESID 143 (E): CA 59.182 59.182 59.257 -0.075 RESID 143 (E): CB 30.271 30.271 28.765 1.506 RESID 143 (E): H 7.832 7.832 8.005 -0.173 RESID 144 (R): N 114.357 114.357 119.214 -4.857 RESID 144 (R): HA 3.922 3.922 4.031 -0.109 RESID 144 (R): CA 57.542 57.542 57.910 -0.368 RESID 144 (R): CB 29.303 29.303 29.147 0.156 RESID 144 (R): H 7.034 7.034 7.319 -0.285 RESID 145 (F): N 115.146 115.146 116.340 -1.194 RESID 145 (F): HA 4.793 4.793 4.810 -0.017 RESID 145 (F): CA 57.614 57.614 56.836 0.778 RESID 145 (F): CB 38.913 38.913 39.280 -0.367 RESID 145 (F): H 7.624 7.624 8.087 -0.463 RESID 146 (G): N 104.498 104.498 107.180 -2.682 RESID 146 (G): CA 44.149 44.149 43.539 0.610 RESID 146 (G): H 7.514 7.514 7.515 -0.001 RESID 147 (S): N 109.815 109.815 114.658 -4.843 RESID 147 (S): HA 4.755 4.755 4.741 0.014 RESID 147 (S): CA 58.033 58.033 56.082 1.951 RESID 147 (S): H 8.190 8.190 8.332 -0.142 RESID 148 (R): N 119.789 119.789 125.699 -5.910 RESID 148 (R): HA 4.167 4.167 4.312 -0.145 RESID 148 (R): CA 59.491 59.491 56.795 2.696 RESID 148 (R): CB 29.662 29.662 27.652 2.010 RESID 148 (R): H 8.795 8.795 8.839 -0.044 RESID 149 (N): N 111.378 111.378 118.266 -6.888 RESID 149 (N): HA 4.834 4.834 4.704 0.130 RESID 149 (N): CA 52.120 52.120 53.516 -1.396 RESID 149 (N): CB 38.241 38.241 39.831 -1.590 RESID 149 (N): H 7.841 7.841 8.527 -0.686 RESID 150 (G): N 109.893 109.893 107.780 2.113 RESID 150 (G): CA 44.897 44.897 45.407 -0.510 RESID 150 (G): H 8.040 8.040 7.803 0.237 RESID 151 (K): N 119.608 119.608 122.479 -2.871 RESID 151 (K): HA 4.405 4.405 4.503 -0.098 RESID 151 (K): CA 57.045 57.045 57.000 0.045 RESID 151 (K): CB 32.269 32.269 33.073 -0.804 RESID 151 (K): H 7.525 7.525 8.401 -0.876 RESID 152 (T): N 116.317 116.317 110.667 5.650 RESID 152 (T): HA 5.532 5.532 4.775 0.757 RESID 152 (T): CA 59.953 59.953 59.930 0.023 RESID 152 (T): CB 71.108 71.108 71.895 -0.787 RESID 152 (T): H 8.823 8.823 8.018 0.805 RESID 153 (S): N 116.804 116.804 117.514 -0.710 RESID 153 (S): HA 4.456 4.456 4.498 -0.042 RESID 153 (S): CA 58.712 58.712 60.726 -2.014 RESID 153 (S): CB 63.477 63.477 63.615 -0.138 RESID 153 (S): H 9.412 9.412 9.030 0.382 RESID 154 (K): N 119.068 119.068 121.098 -2.030 RESID 154 (K): HA 4.532 4.532 4.466 0.066 RESID 154 (K): CA 54.400 54.400 55.650 -1.250 RESID 154 (K): CB 38.406 38.406 33.957 4.449 RESID 154 (K): H 7.527 7.527 7.555 -0.028 RESID 155 (K): N 121.541 121.541 121.127 0.414 RESID 155 (K): HA 4.313 4.313 4.605 -0.292 RESID 155 (K): CA 56.147 56.147 54.827 1.320 RESID 155 (K): CB 31.988 31.988 32.877 -0.889 RESID 155 (K): H 8.791 8.791 8.357 0.434 RESID 156 (I): N 133.980 133.980 129.067 4.913 RESID 156 (I): HA 5.093 5.093 5.183 -0.090 RESID 156 (I): CA 59.264 59.264 60.677 -1.413 RESID 156 (I): CB 36.840 36.840 38.975 -2.135 RESID 156 (I): H 9.606 9.606 8.996 0.610 RESID 157 (T): N 116.977 116.977 120.415 -3.438 RESID 157 (T): HA 5.274 5.274 5.280 -0.006 RESID 157 (T): CA 59.475 59.475 59.521 -0.046 RESID 157 (T): CB 72.475 72.475 72.195 0.280 RESID 157 (T): H 9.233 9.233 9.147 0.086 RESID 158 (I): N 121.529 121.529 123.123 -1.594 RESID 158 (I): HA 4.242 4.242 4.936 -0.694 RESID 158 (I): CA 60.868 60.868 60.704 0.164 RESID 158 (I): CB 36.790 36.790 37.330 -0.539 RESID 158 (I): H 8.580 8.580 8.135 0.445 RESID 159 (A): N 132.313 132.313 131.312 1.001 RESID 159 (A): HA 4.124 4.124 4.186 -0.062 RESID 159 (A): CA 54.073 54.073 53.909 0.164 RESID 159 (A): CB 19.013 19.013 19.702 -0.689 RESID 159 (A): H 8.873 8.873 8.297 0.576 RESID 160 (D): N 111.257 111.257 115.993 -4.736 RESID 160 (D): HA 4.890 4.890 4.683 0.207 RESID 160 (D): CA 52.639 52.639 53.752 -1.113 RESID 160 (D): CB 43.587 43.587 43.383 0.204 RESID 160 (D): H 8.066 8.066 7.930 0.136 RESID 161 (C): N 115.837 115.837 116.385 -0.548 RESID 161 (C): HA 4.544 4.544 3.044 1.500 RESID 161 (C): CA 55.148 55.148 56.080 -0.932 RESID 161 (C): CB 31.137 31.137 31.085 0.052 RESID 161 (C): H 8.591 8.591 8.218 0.373 RESID 162 (G): N 103.888 103.888 107.623 -3.735 RESID 162 (G): CA 45.349 45.349 45.028 0.321 RESID 162 (G): H 6.844 6.844 6.839 0.005 RESID 163 (Q): N 120.718 120.718 120.620 0.098 RESID 163 (Q): HA 5.069 5.069 4.606 0.463 RESID 163 (Q): CA 54.809 54.809 56.878 -2.069 RESID 163 (Q): CB 30.590 30.590 29.324 1.266 RESID 163 (Q): H 9.066 9.066 8.479 0.587 RESID 164 (L): N 125.816 125.816 126.626 -0.810 RESID 164 (L): HA 4.607 4.607 4.434 0.173 RESID 164 (L): CA 54.739 54.739 56.071 -1.332 RESID 164 (L): CB 43.362 43.362 42.062 1.300 RESID 164 (L): H 8.593 8.593 9.129 -0.536 N HA C CA CB H RESID 3 (N): 1.759 0.199 ----- -0.816 -1.577 0.166 RESID 4 (P): ----- 0.243 ----- -0.335 0.389 ----- RESID 5 (T): -1.866 1.099 ----- -0.585 -30.664 0.573 RESID 6 (V): -1.718 -0.163 ----- -0.350 0.814 0.489 RESID 7 (F): -3.309 0.763 ----- -0.136 2.068 0.814 RESID 8 (F): -3.033 0.482 ----- -3.731 1.774 0.867 RESID 9 (D): -1.658 0.686 ----- -0.703 -0.242 0.167 RESID 10 (I): -1.857 0.712 ----- -1.243 1.277 0.914 RESID 11 (A): 0.312 0.466 ----- 0.140 31.112 0.253 RESID 12 (V): -7.138 -0.291 ----- 0.336 1.914 0.269 RESID 13 (D): 1.036 0.038 ----- 0.244 -0.273 0.632 RESID 14 (G): -2.198 ----- ----- -0.255 ----- -0.165 RESID 15 (E): 2.161 0.102 ----- 0.306 0.618 0.271 RESID 16 (P): ----- -0.699 ----- 1.776 30.422 ----- RESID 17 (L): 0.952 0.531 ----- -1.151 1.922 0.948 RESID 18 (G): -1.796 ----- ----- -0.165 ----- -0.201 RESID 19 (R): 0.462 0.905 ----- 0.440 -0.051 0.041 RESID 20 (V): 4.202 -0.342 ----- -1.502 1.336 1.347 RESID 21 (S): -1.681 0.521 ----- -1.264 -28.938 0.748 RESID 22 (F): 0.446 0.232 ----- -1.198 0.814 0.673 RESID 23 (E): -1.662 0.446 ----- -0.859 1.927 -0.200 RESID 24 (L): -4.913 0.191 ----- -3.140 0.228 0.342 RESID 25 (F): 1.015 0.378 ----- -2.742 -1.019 -0.161 RESID 26 (A): 2.840 -0.582 ----- -0.090 0.202 0.462 RESID 27 (D): -3.673 -0.292 ----- -1.068 -2.318 0.721 RESID 28 (K): 1.414 0.060 ----- -0.534 0.798 -0.549 RESID 29 (V): -0.498 -0.517 ----- -0.570 0.576 0.120 RESID 30 (P): ----- -0.069 ----- 1.727 -0.582 ----- RESID 31 (K): 5.885 -0.203 ----- 1.517 -0.509 2.697 RESID 32 (T): 7.586 -0.198 ----- -27.773 -29.858 2.804 RESID 33 (A): 1.092 -0.228 ----- 0.209 0.028 1.097 RESID 34 (E): -0.886 0.523 ----- -2.167 28.503 -0.459 RESID 35 (N): -2.585 -0.490 ----- 0.237 1.331 -0.433 RESID 36 (F): -3.359 -0.140 ----- 0.547 0.780 -0.864 RESID 37 (R): 0.103 -0.371 ----- 0.823 -0.466 0.553 RESID 38 (A): -3.590 -0.118 ----- -0.749 -0.003 0.207 RESID 39 (L): 1.674 -0.249 ----- -0.124 -1.134 0.588 RESID 40 (S): 4.882 0.574 ----- 1.288 0.409 -0.036 RESID 41 (T): -5.768 0.286 ----- -1.856 -0.019 -0.409 RESID 42 (G): -1.105 ----- ----- 0.574 ----- -0.457 RESID 43 (E): -4.225 0.168 ----- -0.108 0.842 0.120 RESID 44 (K): -0.593 0.375 ----- -3.144 -2.053 1.468 RESID 45 (G): -1.081 ----- ----- -0.414 ----- -0.276 RESID 46 (F): -1.069 -0.136 ----- -2.037 0.482 -0.932 RESID 47 (G): -2.126 ----- ----- 0.211 ----- -0.691 RESID 48 (Y): -7.253 -0.607 ----- -0.063 -0.511 -1.715 RESID 49 (K): 0.014 -0.679 ----- 4.763 0.848 0.339 RESID 50 (G): 10.169 ----- ----- -0.137 ----- 1.251 RESID 51 (S): 0.999 -0.324 ----- 2.771 -0.473 0.486 RESID 52 (C): -7.075 0.906 ----- -0.183 3.315 1.477 RESID 53 (F): -1.256 0.317 ----- 0.442 -1.428 1.014 RESID 54 (H): -1.321 -0.239 ----- 1.234 1.190 -1.041 RESID 55 (R): 2.131 0.454 ----- -1.659 3.564 -1.365 RESID 56 (I): 3.070 0.281 ----- 0.460 0.345 1.424 RESID 57 (I): 0.477 0.344 ----- 0.145 -1.046 0.521 RESID 58 (P): ----- -0.262 ----- -0.112 2.030 ----- RESID 59 (G): 5.258 ----- ----- -0.744 ----- 1.243 RESID 60 (F): -2.818 -0.050 ----- -1.517 -2.626 0.217 RESID 61 (M): 0.288 0.486 ----- -0.635 1.151 0.337 RESID 62 (C): -3.673 -0.377 ----- 0.474 29.631 0.210 RESID 63 (Q): 8.862 0.760 ----- 0.170 -2.958 1.708 RESID 64 (G): 2.751 ----- ----- -1.763 ----- -1.233 RESID 65 (G): -4.255 ----- ----- 1.553 ----- 1.028 RESID 66 (D): 2.545 -0.581 ----- -0.788 -4.482 2.105 RESID 67 (F): -5.329 0.374 ----- -5.404 -0.308 -2.366 RESID 68 (T): 0.542 0.454 ----- -0.461 -0.998 -0.789 RESID 69 (R): 2.381 -0.133 ----- 0.270 29.650 0.778 RESID 70 (H): -7.493 -0.241 ----- 0.185 27.242 -1.672 RESID 71 (N): -6.553 0.146 ----- -1.688 2.047 -1.266 RESID 72 (G): 4.995 ----- ----- -1.330 ----- 1.048 RESID 73 (T): -1.654 0.156 ----- -0.802 -28.710 -0.073 RESID 74 (G): 2.736 ----- ----- 0.173 ----- 0.591 RESID 75 (G): -0.735 ----- ----- -1.217 ----- -0.509 RESID 76 (K): -0.438 0.209 ----- 0.316 0.208 0.621 RESID 77 (S): -5.451 0.316 ----- -2.142 -22.823 ----- RESID 78 (I): -5.827 0.496 ----- 0.543 1.102 0.261 RESID 79 (Y): 2.819 -0.018 ----- -2.337 -1.154 0.338 RESID 80 (G): 0.244 ----- ----- -0.392 ----- -0.580 RESID 81 (E): 3.522 -0.262 ----- 1.581 0.243 0.269 RESID 82 (K): ----- 1.713 ----- -1.855 3.279 0.326 RESID 83 (F): 1.441 0.072 ----- 0.533 0.519 1.230 RESID 84 (E): 0.302 -0.547 ----- 0.357 -1.273 0.852 RESID 85 (D): -3.518 -0.206 ----- -1.525 -1.327 0.289 RESID 86 (E): 7.172 -0.239 ----- 2.579 1.044 0.643 RESID 87 (N): -6.349 0.176 ----- 0.904 -0.640 -0.548 RESID 88 (F): -2.032 1.022 ----- -0.215 0.153 0.378 RESID 89 (I): -1.173 -0.214 ----- 1.018 1.226 0.391 RESID 90 (L): -3.715 0.123 ----- 0.899 1.025 -0.013 RESID 91 (K): -2.709 0.471 ----- -1.283 0.874 -0.004 RESID 92 (H): 0.421 -0.036 ----- 0.063 -1.755 2.243 RESID 93 (T): -6.018 -0.172 ----- -0.074 -0.382 -0.644 RESID 94 (G): -2.061 ----- ----- 1.768 ----- -0.362 RESID 95 (P): ----- -0.537 ----- -0.232 29.243 ----- RESID 96 (G): 3.199 ----- ----- -0.672 ----- 0.629 RESID 97 (I): 0.907 -0.139 ----- -0.003 -0.966 -0.469 RESID 98 (L): 1.601 0.368 ----- 0.464 -1.158 -0.635 RESID 99 (S): 2.043 0.245 ----- -1.585 -0.612 0.858 RESID 100 (M): 1.193 0.435 ----- -0.658 -1.858 0.071 RESID 101 (A): -4.520 0.242 ----- -0.557 1.984 -0.856 RESID 102 (N): -6.531 -0.338 ----- 1.751 -0.717 0.178 RESID 103 (A): 1.357 0.649 ----- -4.069 0.013 -0.147 RESID 104 (G): 3.852 ----- ----- -1.394 ----- -0.330 RESID 105 (P): ----- -0.098 ----- 0.821 2.056 ----- RESID 106 (N): -2.683 -0.397 ----- -0.300 -0.424 0.584 RESID 107 (T): 3.214 0.597 ----- -3.590 -28.850 1.553 RESID 108 (N): 2.186 -1.069 ----- 3.762 0.709 -0.350 RESID 109 (G): 1.786 ----- ----- 0.407 ----- 0.826 RESID 110 (S): 5.867 0.115 ----- -0.319 2.248 0.647 RESID 111 (Q): 4.001 0.916 ----- -0.113 2.370 -0.091 RESID 112 (F): 2.230 1.703 ----- -2.927 5.085 0.434 RESID 113 (F): -6.416 1.434 ----- -1.315 0.780 2.576 RESID 114 (I): -6.402 0.949 ----- -1.028 1.212 1.167 RESID 115 (C): -3.211 -0.118 ----- 2.300 30.359 1.417 RESID 116 (T): -3.603 0.024 ----- -1.108 -2.260 0.697 RESID 117 (A): 0.037 0.011 ----- -1.123 2.115 0.393 RESID 118 (K): -2.560 -0.221 ----- 0.298 1.268 0.240 RESID 119 (T): 2.216 1.415 ----- -2.410 ----- -0.483 RESID 120 (E): 1.948 0.113 ----- 0.549 ----- 0.871 RESID 121 (W): -0.665 0.239 ----- 2.086 -1.205 -0.100 RESID 122 (L): 0.510 0.213 ----- -2.019 -2.325 0.075 RESID 123 (D): 4.840 0.841 ----- 0.734 -0.769 -0.234 RESID 124 (G): 4.308 ----- ----- -0.811 ----- 0.909 RESID 125 (K): -1.925 0.087 ----- -0.856 2.567 -0.581 RESID 126 (H): 5.954 -0.149 ----- -0.102 ----- -0.069 RESID 127 (V): 4.135 -0.181 ----- 2.526 -0.177 -0.288 RESID 128 (V): 5.598 -0.232 ----- ----- -1.236 0.732 RESID 129 (F): -3.650 0.219 ----- -0.121 2.457 0.177 RESID 130 (G): 2.462 ----- ----- 1.182 ----- -0.062 RESID 131 (K): -3.031 0.629 ----- -0.480 0.269 0.237 RESID 132 (V): -2.249 0.131 ----- 0.233 2.090 0.489 RESID 133 (K): 3.818 0.300 ----- -0.436 0.228 0.787 RESID 134 (E): 2.110 0.199 ----- -0.673 0.344 -0.143 RESID 135 (G): -1.440 ----- ----- 0.549 ----- -0.223 RESID 136 (M): 2.661 0.318 ----- -0.367 -2.166 0.608 RESID 137 (N): -3.574 0.016 ----- 0.038 -1.534 0.549 RESID 138 (I): 3.995 -0.186 ----- -1.922 -2.515 -0.027 RESID 139 (V): 2.278 0.155 ----- -0.211 0.392 -0.180 RESID 140 (E): -1.690 0.033 ----- -0.154 -0.122 0.624 RESID 141 (A): -1.364 -0.061 ----- -0.049 -0.423 0.209 RESID 142 (M): -0.462 -0.341 ----- 0.357 1.464 0.439 RESID 143 (E): -2.077 -0.379 ----- -0.075 1.506 -0.173 RESID 144 (R): -4.857 -0.109 ----- -0.368 0.156 -0.285 RESID 145 (F): -1.194 -0.017 ----- 0.778 -0.367 -0.463 RESID 146 (G): -2.682 ----- ----- 0.610 ----- -0.001 RESID 147 (S): -4.843 0.014 ----- 1.951 ----- -0.142 RESID 148 (R): -5.910 -0.145 ----- 2.696 2.010 -0.044 RESID 149 (N): -6.888 0.130 ----- -1.396 -1.590 -0.686 RESID 150 (G): 2.113 ----- ----- -0.510 ----- 0.237 RESID 151 (K): -2.871 -0.098 ----- 0.045 -0.804 -0.876 RESID 152 (T): 5.650 0.757 ----- 0.023 -0.787 0.805 RESID 153 (S): -0.710 -0.042 ----- -2.014 -0.138 0.382 RESID 154 (K): -2.030 0.066 ----- -1.250 4.449 -0.028 RESID 155 (K): 0.414 -0.292 ----- 1.320 -0.889 0.434 RESID 156 (I): 4.913 -0.090 ----- -1.413 -2.135 0.610 RESID 157 (T): -3.438 -0.006 ----- -0.046 0.280 0.086 RESID 158 (I): -1.594 -0.694 ----- 0.164 -0.539 0.445 RESID 159 (A): 1.001 -0.062 ----- 0.164 -0.689 0.576 RESID 160 (D): -4.736 0.207 ----- -1.113 0.204 0.136 RESID 161 (C): -0.548 1.500 ----- -0.932 0.052 0.373 RESID 162 (G): -3.735 ----- ----- 0.321 ----- 0.005 RESID 163 (Q): 0.098 0.463 ----- -2.069 1.266 0.587 RESID 164 (L): -0.810 0.173 ----- -1.332 1.300 -0.536 DATA CS_STAT_INFO N RMS: 3.589 ppm Count: 155 Average Difference: 0.397 +/- 3.579 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 186 Average Difference: -0.089 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.605 ppm Count: 162 Average Difference: 0.457 +/- 2.573 ppm DATA CS_STAT_INFO CB RMS: 9.440 ppm Count: 136 Average Difference: -0.674 +/- 9.451 ppm DATA CS_STAT_INFO HN RMS: 0.826 ppm Count: 155 Average Difference: -0.252 +/- 0.789 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.339 -0.163 RESID 2 (V): CA 61.492 61.492 62.106 -0.614 RESID 2 (V): CB 33.126 33.126 33.255 -0.129 RESID 3 (N): N 126.515 126.515 125.372 1.143 RESID 3 (N): HA 5.137 5.137 5.122 0.015 RESID 3 (N): CA 51.008 51.008 51.261 -0.253 RESID 3 (N): CB 37.799 37.799 39.835 -2.036 RESID 3 (N): H 8.600 8.600 8.378 0.222 RESID 4 (P): HA 4.753 4.753 4.456 0.297 RESID 4 (P): CA 62.669 62.669 62.840 -0.171 RESID 4 (P): CB 33.138 33.138 32.641 0.497 RESID 5 (T): N 114.826 114.826 116.339 -1.513 RESID 5 (T): HA 5.716 5.716 4.990 0.726 RESID 5 (T): CA 60.698 60.698 61.555 -0.857 RESID 5 (T): CB 41.142 41.142 72.344 -31.202 RESID 5 (T): H 8.771 8.771 8.064 0.707 RESID 6 (V): N 120.113 120.113 123.916 -3.803 RESID 6 (V): HA 5.339 5.339 5.295 0.044 RESID 6 (V): CA 58.797 58.797 59.371 -0.574 RESID 6 (V): CB 36.135 36.135 35.352 0.783 RESID 6 (V): H 8.741 8.741 8.335 0.406 RESID 7 (F): N 118.968 118.968 122.476 -3.508 RESID 7 (F): HA 5.895 5.895 5.079 0.816 RESID 7 (F): CA 55.688 55.688 55.236 0.452 RESID 7 (F): CB 43.043 43.043 41.871 1.172 RESID 7 (F): H 8.954 8.954 8.133 0.821 RESID 8 (F): N 116.774 116.774 120.886 -4.112 RESID 8 (F): HA 5.317 5.317 4.871 0.446 RESID 8 (F): CA 53.423 53.423 57.073 -3.650 RESID 8 (F): CB 42.870 42.870 41.481 1.389 RESID 8 (F): H 9.540 9.540 8.608 0.932 RESID 9 (D): N 123.959 123.959 124.849 -0.890 RESID 9 (D): HA 5.533 5.533 4.661 0.872 RESID 9 (D): CA 54.765 54.765 55.456 -0.691 RESID 9 (D): CB 41.313 41.313 41.255 0.058 RESID 9 (D): H 9.266 9.266 8.955 0.311 RESID 10 (I): N 124.122 124.122 126.178 -2.056 RESID 10 (I): HA 5.172 5.172 4.529 0.643 RESID 10 (I): CA 58.159 58.159 60.606 -2.447 RESID 10 (I): CB 37.703 37.703 37.265 0.438 RESID 10 (I): H 9.030 9.030 8.173 0.857 RESID 11 (A): N 132.244 132.244 130.726 1.518 RESID 11 (A): HA 5.165 5.165 4.822 0.343 RESID 11 (A): CA 50.664 50.664 50.834 -0.170 RESID 11 (A): CB 52.561 52.561 21.724 30.837 RESID 11 (A): H 9.603 9.603 9.247 0.356 RESID 12 (V): N 118.199 118.199 125.219 -7.020 RESID 12 (V): HA 4.511 4.511 4.765 -0.254 RESID 12 (V): CA 60.426 60.426 60.963 -0.537 RESID 12 (V): CB 33.181 33.181 31.699 1.482 RESID 12 (V): H 8.943 8.943 8.892 0.051 RESID 13 (D): N 130.748 130.748 129.512 1.236 RESID 13 (D): HA 4.320 4.320 4.268 0.052 RESID 13 (D): CA 55.826 55.826 55.425 0.401 RESID 13 (D): CB 39.835 39.835 39.959 -0.124 RESID 13 (D): H 9.846 9.846 8.903 0.943 RESID 14 (G): N 101.493 101.493 103.979 -2.486 RESID 14 (G): CA 45.082 45.082 45.128 -0.046 RESID 14 (G): H 8.558 8.558 8.683 -0.125 RESID 15 (E): N 123.014 123.014 121.650 1.364 RESID 15 (E): HA 4.836 4.836 4.711 0.125 RESID 15 (E): CA 52.753 52.753 53.117 -0.364 RESID 15 (E): CB 30.236 30.236 30.806 -0.570 RESID 15 (E): H 8.046 8.046 7.614 0.432 RESID 16 (P): HA 4.176 4.176 4.927 -0.751 RESID 16 (P): CA 64.546 64.546 62.959 1.587 RESID 16 (P): CB 62.111 62.111 32.264 29.847 RESID 17 (L): N 125.784 125.784 123.662 2.122 RESID 17 (L): HA 4.687 4.687 4.156 0.531 RESID 17 (L): CA 55.348 55.348 56.451 -1.103 RESID 17 (L): CB 44.157 44.157 42.562 1.595 RESID 17 (L): H 9.189 9.189 8.386 0.803 RESID 18 (G): N 102.200 102.200 104.460 -2.260 RESID 18 (G): CA 44.969 44.969 45.016 -0.046 RESID 18 (G): H 7.256 7.256 7.447 -0.191 RESID 19 (R): N 120.995 120.995 122.503 -1.508 RESID 19 (R): HA 5.622 5.622 4.794 0.828 RESID 19 (R): CA 55.015 55.015 55.003 0.012 RESID 19 (R): CB 33.340 33.340 32.987 0.353 RESID 19 (R): H 8.320 8.320 8.301 0.019 RESID 20 (V): N 126.616 126.616 123.986 2.630 RESID 20 (V): HA 4.603 4.603 4.781 -0.178 RESID 20 (V): CA 59.941 59.941 61.495 -1.554 RESID 20 (V): CB 34.883 34.883 33.391 1.492 RESID 20 (V): H 9.364 9.364 8.607 0.757 RESID 21 (S): N 120.061 120.061 120.411 -0.350 RESID 21 (S): HA 5.515 5.515 5.189 0.326 RESID 21 (S): CA 55.317 55.317 55.663 -0.346 RESID 21 (S): CB 36.773 36.773 66.185 -29.412 RESID 21 (S): H 8.768 8.768 7.926 0.842 RESID 22 (F): N 118.878 118.878 117.672 1.206 RESID 22 (F): HA 5.237 5.237 5.181 0.056 RESID 22 (F): CA 55.688 55.688 56.881 -1.193 RESID 22 (F): CB 42.574 42.574 43.306 -0.731 RESID 22 (F): H 9.508 9.508 9.104 0.404 RESID 23 (E): N 122.926 122.926 123.296 -0.370 RESID 23 (E): HA 4.749 4.749 4.583 0.166 RESID 23 (E): CA 54.949 54.949 54.880 0.069 RESID 23 (E): CB 31.629 31.629 30.580 1.049 RESID 23 (E): H 8.740 8.740 9.033 -0.293 RESID 24 (L): N 122.262 122.262 128.396 -6.134 RESID 24 (L): HA 4.697 4.697 4.524 0.173 RESID 24 (L): CA 51.551 51.551 54.260 -2.709 RESID 24 (L): CB 43.120 43.120 42.494 0.626 RESID 24 (L): H 8.185 8.185 8.016 0.169 RESID 25 (F): N 124.423 124.423 124.828 -0.405 RESID 25 (F): HA 5.108 5.108 4.592 0.516 RESID 25 (F): CA 54.290 54.290 57.414 -3.124 RESID 25 (F): CB 35.961 35.961 36.391 -0.430 RESID 25 (F): H 8.815 8.815 9.311 -0.496 RESID 26 (A): N 128.683 128.683 125.798 2.885 RESID 26 (A): HA 3.771 3.771 4.194 -0.423 RESID 26 (A): CA 54.286 54.286 54.459 -0.173 RESID 26 (A): CB 18.625 18.625 18.476 0.149 RESID 26 (A): H 8.433 8.433 8.316 0.117 RESID 27 (D): N 114.069 114.069 116.757 -2.688 RESID 27 (D): HA 4.243 4.243 4.505 -0.262 RESID 27 (D): CA 55.328 55.328 56.268 -0.940 RESID 27 (D): CB 38.855 38.855 40.857 -2.002 RESID 27 (D): H 9.052 9.052 8.573 0.479 RESID 28 (K): N 117.763 117.763 118.170 -0.407 RESID 28 (K): HA 4.571 4.571 4.447 0.124 RESID 28 (K): CA 56.232 56.232 56.858 -0.627 RESID 28 (K): CB 35.922 35.922 34.893 1.029 RESID 28 (K): H 7.545 7.545 7.938 -0.393 RESID 29 (V): N 114.212 114.212 115.145 -0.933 RESID 29 (V): HA 4.451 4.451 4.942 -0.491 RESID 29 (V): CA 58.089 58.089 58.430 -0.341 RESID 29 (V): CB 31.745 31.745 31.213 0.532 RESID 29 (V): H 8.368 8.368 8.187 0.181 RESID 30 (P): HA 4.395 4.395 4.293 0.102 RESID 30 (P): CA 66.083 66.083 65.708 0.375 RESID 30 (P): CB 31.304 31.304 31.990 -0.686 RESID 31 (K): N 123.500 123.500 118.051 5.449 RESID 31 (K): HA 4.007 4.007 4.081 -0.074 RESID 31 (K): CA 60.356 60.356 58.867 1.489 RESID 31 (K): CB 32.279 32.279 31.516 0.763 RESID 31 (K): H 10.663 10.663 7.768 2.895 RESID 32 (T): N 123.707 123.707 114.050 9.657 RESID 32 (T): HA 3.988 3.988 3.563 0.425 RESID 32 (T): CA 37.678 37.678 65.060 -27.382 RESID 32 (T): CB 38.883 38.883 68.250 -29.367 RESID 32 (T): H 10.283 10.283 7.283 3.000 RESID 33 (A): N 125.366 125.366 124.674 0.692 RESID 33 (A): HA 4.037 4.037 4.331 -0.294 RESID 33 (A): CA 55.867 55.867 55.286 0.581 RESID 33 (A): CB 18.235 18.235 18.346 -0.111 RESID 33 (A): H 9.281 9.281 8.334 0.947 RESID 34 (E): N 117.040 117.040 118.096 -1.056 RESID 34 (E): HA 4.509 4.509 3.861 0.648 RESID 34 (E): CA 57.886 57.886 60.054 -2.168 RESID 34 (E): CB 57.903 57.903 29.470 28.433 RESID 34 (E): H 8.027 8.027 8.503 -0.476 RESID 35 (N): N 115.398 115.398 117.496 -2.098 RESID 35 (N): HA 4.054 4.054 4.478 -0.424 RESID 35 (N): CA 56.631 56.631 56.402 0.229 RESID 35 (N): CB 39.465 39.465 38.166 1.299 RESID 35 (N): H 7.139 7.139 7.359 -0.220 RESID 36 (F): N 117.607 117.607 121.207 -3.600 RESID 36 (F): HA 4.109 4.109 4.426 -0.317 RESID 36 (F): CA 61.391 61.391 60.434 0.957 RESID 36 (F): CB 40.013 40.013 39.239 0.774 RESID 36 (F): H 7.012 7.012 7.693 -0.681 RESID 37 (R): N 120.804 120.804 119.779 1.025 RESID 37 (R): HA 3.632 3.632 3.843 -0.211 RESID 37 (R): CA 60.381 60.381 59.735 0.646 RESID 37 (R): CB 29.860 29.860 30.142 -0.282 RESID 37 (R): H 8.935 8.935 9.051 -0.116 RESID 38 (A): N 118.869 118.869 122.457 -3.588 RESID 38 (A): HA 4.069 4.069 4.072 -0.003 RESID 38 (A): CA 54.340 54.340 55.046 -0.706 RESID 38 (A): CB 18.235 18.235 18.392 -0.157 RESID 38 (A): H 8.687 8.687 8.190 0.497 RESID 39 (L): N 120.488 120.488 118.193 2.295 RESID 39 (L): HA 3.744 3.744 3.792 -0.048 RESID 39 (L): CA 57.115 57.115 57.696 -0.581 RESID 39 (L): CB 41.026 41.026 41.767 -0.742 RESID 39 (L): H 8.173 8.173 7.634 0.539 RESID 40 (S): N 118.952 118.952 115.092 3.860 RESID 40 (S): HA 4.444 4.444 3.861 0.583 RESID 40 (S): CA 62.334 62.334 61.886 0.448 RESID 40 (S): CB 62.884 62.884 62.525 0.359 RESID 40 (S): H 7.900 7.900 8.525 -0.625 RESID 41 (T): N 108.208 108.208 111.150 -2.942 RESID 41 (T): HA 4.288 4.288 4.083 0.205 RESID 41 (T): CA 62.810 62.810 64.535 -1.725 RESID 41 (T): CB 69.221 69.221 69.445 -0.224 RESID 41 (T): H 7.974 7.974 8.066 -0.092 RESID 42 (G): N 108.122 108.122 109.545 -1.423 RESID 42 (G): CA 45.757 45.757 45.280 0.477 RESID 42 (G): H 7.582 7.582 7.740 -0.158 RESID 43 (E): N 118.454 118.454 121.612 -3.158 RESID 43 (E): HA 4.120 4.120 3.962 0.158 RESID 43 (E): CA 58.357 58.357 58.398 -0.041 RESID 43 (E): CB 29.942 29.942 29.126 0.816 RESID 43 (E): H 8.009 8.009 7.811 0.198 RESID 44 (K): N 118.055 118.055 118.843 -0.788 RESID 44 (K): HA 4.281 4.281 4.042 0.239 RESID 44 (K): CA 54.120 54.120 57.046 -2.926 RESID 44 (K): CB 30.296 30.296 32.755 -2.459 RESID 44 (K): H 9.102 9.102 7.514 1.588 RESID 45 (G): N 105.305 105.305 105.656 -0.351 RESID 45 (G): CA 44.531 44.531 45.099 -0.568 RESID 45 (G): H 7.939 7.939 7.988 -0.049 RESID 46 (F): N 113.461 113.461 117.272 -3.811 RESID 46 (F): HA 4.624 4.624 4.741 -0.117 RESID 46 (F): CA 53.881 53.881 57.595 -3.714 RESID 46 (F): CB 39.468 39.468 39.440 0.028 RESID 46 (F): H 6.413 6.413 7.621 -1.208 RESID 47 (G): N 104.416 104.416 108.385 -3.969 RESID 47 (G): CA 45.458 45.458 45.001 0.458 RESID 47 (G): H 7.686 7.686 6.542 1.144 RESID 48 (Y): N 113.530 113.530 121.136 -7.606 RESID 48 (Y): HA 4.208 4.208 4.483 -0.275 RESID 48 (Y): CA 57.039 57.039 56.812 0.228 RESID 48 (Y): CB 38.419 38.419 38.487 -0.068 RESID 48 (Y): H 6.887 6.887 8.257 -1.370 RESID 49 (K): N 124.631 124.631 123.037 1.594 RESID 49 (K): HA 3.595 3.595 4.204 -0.609 RESID 49 (K): CA 60.882 60.882 56.363 4.519 RESID 49 (K): CB 31.168 31.168 30.298 0.870 RESID 49 (K): H 8.474 8.474 7.902 0.572 RESID 50 (G): N 117.591 117.591 110.256 7.335 RESID 50 (G): CA 45.041 45.041 45.167 -0.126 RESID 50 (G): H 9.482 9.482 8.477 1.005 RESID 51 (S): N 116.156 116.156 115.105 1.051 RESID 51 (S): HA 4.658 4.658 4.615 0.043 RESID 51 (S): CA 58.682 58.682 60.750 -2.068 RESID 51 (S): CB 64.607 64.607 63.614 0.993 RESID 51 (S): H 8.397 8.397 8.750 -0.353 RESID 52 (C): N 114.800 114.800 115.955 -1.155 RESID 52 (C): HA 5.895 5.895 4.844 1.051 RESID 52 (C): CA 55.965 55.965 57.985 -2.020 RESID 52 (C): CB 31.719 31.719 28.344 3.375 RESID 52 (C): H 9.858 9.858 8.221 1.637 RESID 53 (F): N 122.839 122.839 125.114 -2.275 RESID 53 (F): HA 4.853 4.853 4.846 0.007 RESID 53 (F): CA 58.083 58.083 57.132 0.951 RESID 53 (F): CB 38.728 38.728 37.602 1.127 RESID 53 (F): H 8.702 8.702 8.618 0.084 RESID 54 (H): N 119.944 119.944 118.994 0.950 RESID 54 (H): HA 4.706 4.706 4.518 0.188 RESID 54 (H): CA 56.985 56.985 57.601 -0.616 RESID 54 (H): CB 31.344 31.344 30.571 0.773 RESID 54 (H): H 7.623 7.623 7.658 -0.035 RESID 55 (R): N 122.758 122.758 119.219 3.539 RESID 55 (R): HA 5.099 5.099 4.954 0.145 RESID 55 (R): CA 54.703 54.703 54.922 -0.220 RESID 55 (R): CB 33.771 33.771 31.776 1.995 RESID 55 (R): H 7.031 7.031 7.014 0.017 RESID 56 (I): N 126.170 126.170 125.166 1.004 RESID 56 (I): HA 4.589 4.589 4.379 0.210 RESID 56 (I): CA 61.451 61.451 61.279 0.172 RESID 56 (I): CB 41.632 41.632 41.805 -0.173 RESID 56 (I): H 9.166 9.166 8.382 0.784 RESID 57 (I): N 127.731 127.731 127.172 0.559 RESID 57 (I): HA 5.197 5.197 4.605 0.592 RESID 57 (I): CA 57.614 57.614 57.794 -0.180 RESID 57 (I): CB 40.015 40.015 40.443 -0.428 RESID 57 (I): H 8.718 8.718 8.555 0.163 RESID 58 (P): HA 4.324 4.324 4.555 -0.231 RESID 58 (P): CA 62.949 62.949 63.043 -0.094 RESID 58 (P): CB 31.911 31.911 29.978 1.933 RESID 59 (G): N 113.877 113.877 109.360 4.517 RESID 59 (G): CA 45.178 45.178 45.727 -0.549 RESID 59 (G): H 9.679 9.679 8.287 1.392 RESID 60 (F): N 118.955 118.955 121.182 -2.227 RESID 60 (F): HA 5.093 5.093 5.135 -0.042 RESID 60 (F): CA 56.745 56.745 58.196 -1.451 RESID 60 (F): CB 39.693 39.693 42.427 -2.734 RESID 60 (F): H 8.095 8.095 8.066 0.029 RESID 61 (M): N 110.963 110.963 111.476 -0.513 RESID 61 (M): HA 5.311 5.311 4.750 0.561 RESID 61 (M): CA 54.802 54.802 55.215 -0.413 RESID 61 (M): CB 34.892 34.892 33.893 0.999 RESID 61 (M): H 8.088 8.088 7.691 0.397 RESID 62 (C): N 114.627 114.627 118.420 -3.793 RESID 62 (C): HA 4.873 4.873 4.859 0.014 RESID 62 (C): CA 57.335 57.335 57.835 -0.500 RESID 62 (C): CB 60.060 60.060 31.371 28.689 RESID 62 (C): H 8.474 8.474 8.669 -0.195 RESID 63 (Q): N 126.463 126.463 118.646 7.817 RESID 63 (Q): HA 5.376 5.376 4.818 0.558 RESID 63 (Q): CA 54.524 54.524 55.870 -1.346 RESID 63 (Q): CB 30.400 30.400 32.743 -2.343 RESID 63 (Q): H 9.651 9.651 8.491 1.160 RESID 64 (G): N 110.531 110.531 109.756 0.775 RESID 64 (G): CA 44.400 44.400 45.073 -0.673 RESID 64 (G): H 7.352 7.352 7.506 -0.154 RESID 65 (G): N 105.572 105.572 111.372 -5.800 RESID 65 (G): CA 46.425 46.425 45.390 1.035 RESID 65 (G): H 9.292 9.292 7.639 1.653 RESID 66 (D): N 123.656 123.656 121.771 1.885 RESID 66 (D): HA 4.290 4.290 4.942 -0.652 RESID 66 (D): CA 51.505 51.505 54.516 -3.011 RESID 66 (D): CB 38.702 38.702 44.767 -6.065 RESID 66 (D): H 9.910 9.910 8.529 1.381 RESID 67 (F): N 115.914 115.914 117.301 -1.387 RESID 67 (F): HA 4.597 4.597 4.965 -0.368 RESID 67 (F): CA 55.784 55.784 58.253 -2.469 RESID 67 (F): CB 39.357 39.357 38.614 0.743 RESID 67 (F): H 6.624 6.624 8.235 -1.611 RESID 68 (T): N 108.853 108.853 111.030 -2.177 RESID 68 (T): HA 4.638 4.638 4.312 0.326 RESID 68 (T): CA 61.621 61.621 62.287 -0.666 RESID 68 (T): CB 68.789 68.789 69.519 -0.730 RESID 68 (T): H 7.320 7.320 8.213 -0.893 RESID 69 (R): N 121.780 121.780 121.260 0.520 RESID 69 (R): HA 4.362 4.362 4.644 -0.282 RESID 69 (R): CA 55.028 55.028 55.406 -0.378 RESID 69 (R): CB 61.533 61.533 31.193 30.340 RESID 69 (R): H 8.655 8.655 7.858 0.797 RESID 70 (H): N 112.009 112.009 118.927 -6.918 RESID 70 (H): HA 4.398 4.398 4.528 -0.130 RESID 70 (H): CA 57.135 57.135 57.203 -0.068 RESID 70 (H): CB 58.434 58.434 30.547 27.887 RESID 70 (H): H 6.838 6.838 8.545 -1.707 RESID 71 (N): N 112.340 112.340 117.236 -4.896 RESID 71 (N): HA 4.595 4.595 4.797 -0.202 RESID 71 (N): CA 52.160 52.160 52.665 -0.505 RESID 71 (N): CB 38.707 38.707 38.956 -0.249 RESID 71 (N): H 7.519 7.519 8.042 -0.523 RESID 72 (G): N 110.239 110.239 109.557 0.682 RESID 72 (G): CA 44.573 44.573 44.992 -0.419 RESID 72 (G): H 9.619 9.619 8.409 1.210 RESID 73 (T): N 111.802 111.802 112.952 -1.150 RESID 73 (T): HA 4.487 4.487 4.558 -0.071 RESID 73 (T): CA 62.070 62.070 61.314 0.756 RESID 73 (T): CB 40.762 40.762 69.358 -28.596 RESID 73 (T): H 7.930 7.930 8.255 -0.325 RESID 74 (G): N 113.668 113.668 109.991 3.677 RESID 74 (G): CA 44.908 44.908 45.226 -0.318 RESID 74 (G): H 8.669 8.669 7.893 0.776 RESID 75 (G): N 108.813 108.813 107.985 0.828 RESID 75 (G): CA 43.037 43.037 45.416 -2.379 RESID 75 (G): H 8.066 8.066 7.822 0.244 RESID 76 (K): N 115.526 115.526 121.255 -5.729 RESID 76 (K): HA 4.585 4.585 4.521 0.064 RESID 76 (K): CA 55.707 55.707 54.787 0.920 RESID 76 (K): CB 34.515 34.515 35.023 -0.508 RESID 76 (K): H 6.981 6.981 7.749 -0.768 RESID 77 (S): N 114.105 114.105 116.580 -2.475 RESID 77 (S): HA 5.185 5.185 4.466 0.719 RESID 77 (S): CA 56.816 56.816 58.864 -2.048 RESID 77 (S): CB 38.963 38.963 63.497 -24.534 RESID 78 (I): N 110.963 110.963 116.173 -5.210 RESID 78 (I): HA 4.170 4.170 3.859 0.311 RESID 78 (I): CA 63.517 63.517 63.703 -0.187 RESID 78 (I): CB 37.308 37.308 37.901 -0.593 RESID 78 (I): H 8.557 8.557 8.397 0.160 RESID 79 (Y): N 120.472 120.472 118.117 2.355 RESID 79 (Y): HA 4.667 4.667 4.430 0.237 RESID 79 (Y): CA 56.147 56.147 59.559 -3.412 RESID 79 (Y): CB 38.725 38.725 39.127 -0.402 RESID 79 (Y): H 8.007 8.007 7.944 0.063 RESID 80 (G): N 106.402 106.402 105.280 1.122 RESID 80 (G): CA 43.748 43.748 45.503 -1.755 RESID 80 (G): H 7.115 7.115 7.280 -0.165 RESID 81 (E): N 122.838 122.838 119.512 3.326 RESID 81 (E): HA 3.946 3.946 4.209 -0.263 RESID 81 (E): CA 60.138 60.138 57.955 2.183 RESID 81 (E): CB 30.108 30.108 30.156 -0.048 RESID 81 (E): H 8.878 8.878 8.437 0.441 RESID 82 (K): HA 5.525 5.525 4.243 1.282 RESID 82 (K): CA 53.775 53.775 55.155 -1.380 RESID 82 (K): CB 36.311 36.311 33.546 2.765 RESID 82 (K): H 7.799 7.799 7.305 0.494 RESID 83 (F): N 116.432 116.432 117.751 -1.319 RESID 83 (F): HA 4.945 4.945 4.786 0.159 RESID 83 (F): CA 55.737 55.737 56.782 -1.045 RESID 83 (F): CB 41.294 41.294 40.475 0.819 RESID 83 (F): H 9.147 9.147 8.107 1.040 RESID 84 (E): N 119.352 119.352 118.540 0.812 RESID 84 (E): HA 3.802 3.802 4.408 -0.606 RESID 84 (E): CA 56.197 56.197 55.014 1.183 RESID 84 (E): CB 29.105 29.105 31.271 -2.166 RESID 84 (E): H 9.252 9.252 8.376 0.876 RESID 85 (D): N 118.583 118.583 120.540 -1.957 RESID 85 (D): HA 4.226 4.226 4.465 -0.239 RESID 85 (D): CA 53.974 53.974 55.292 -1.318 RESID 85 (D): CB 40.785 40.785 41.293 -0.508 RESID 85 (D): H 8.593 8.593 8.404 0.189 RESID 86 (E): N 131.488 131.488 126.072 5.416 RESID 86 (E): HA 3.795 3.795 4.079 -0.284 RESID 86 (E): CA 60.273 60.273 57.605 2.668 RESID 86 (E): CB 31.639 31.639 30.535 1.104 RESID 86 (E): H 9.461 9.461 8.982 0.479 RESID 87 (N): N 106.549 106.549 112.229 -5.680 RESID 87 (N): HA 4.130 4.130 3.872 0.258 RESID 87 (N): CA 52.589 52.589 52.033 0.556 RESID 87 (N): CB 39.349 39.349 38.943 0.406 RESID 87 (N): H 7.044 7.044 7.477 -0.433 RESID 88 (F): N 112.731 112.731 114.523 -1.792 RESID 88 (F): HA 5.927 5.927 4.930 0.997 RESID 88 (F): CA 55.688 55.688 56.290 -0.602 RESID 88 (F): CB 38.820 38.820 38.740 0.080 RESID 88 (F): H 8.319 8.319 7.970 0.349 RESID 89 (I): N 119.556 119.556 120.937 -1.381 RESID 89 (I): HA 3.652 3.652 3.839 -0.187 RESID 89 (I): CA 64.887 64.887 63.726 1.161 RESID 89 (I): CB 38.939 38.939 37.657 1.282 RESID 89 (I): H 8.302 8.302 7.882 0.420 RESID 90 (L): N 116.951 116.951 119.866 -2.915 RESID 90 (L): HA 4.456 4.456 4.343 0.113 RESID 90 (L): CA 54.185 54.185 53.196 0.989 RESID 90 (L): CB 41.910 41.910 40.661 1.249 RESID 90 (L): H 7.746 7.746 7.800 -0.054 RESID 91 (K): N 118.722 118.722 121.173 -2.451 RESID 91 (K): HA 4.628 4.628 4.147 0.481 RESID 91 (K): CA 54.315 54.315 55.628 -1.313 RESID 91 (K): CB 34.550 34.550 33.712 0.837 RESID 91 (K): H 8.057 8.057 7.934 0.123 RESID 92 (H): N 122.221 122.221 119.492 2.729 RESID 92 (H): HA 4.342 4.342 4.332 0.010 RESID 92 (H): CA 56.756 56.756 57.242 -0.486 RESID 92 (H): CB 25.895 25.895 28.229 -2.334 RESID 92 (H): H 10.706 10.706 8.277 2.429 RESID 93 (T): N 110.178 110.178 113.990 -3.812 RESID 93 (T): HA 4.004 4.004 4.450 -0.446 RESID 93 (T): CA 63.018 63.018 61.103 1.915 RESID 93 (T): CB 69.341 69.341 69.466 -0.125 RESID 93 (T): H 7.261 7.261 7.841 -0.580 RESID 94 (G): N 106.990 106.990 109.637 -2.647 RESID 94 (G): CA 45.454 45.454 44.414 1.040 RESID 94 (G): H 7.489 7.489 7.551 -0.062 RESID 95 (P): HA 3.804 3.804 4.401 -0.597 RESID 95 (P): CA 62.539 62.539 62.862 -0.323 RESID 95 (P): CB 61.952 61.952 32.456 29.496 RESID 96 (G): N 109.908 109.908 107.915 1.993 RESID 96 (G): CA 44.829 44.829 45.865 -1.036 RESID 96 (G): H 9.271 9.271 8.786 0.485 RESID 97 (I): N 121.176 121.176 119.457 1.719 RESID 97 (I): HA 4.115 4.115 4.387 -0.272 RESID 97 (I): CA 59.311 59.311 58.960 0.351 RESID 97 (I): CB 37.758 37.758 39.748 -1.990 RESID 97 (I): H 6.765 6.765 7.686 -0.921 RESID 98 (L): N 128.477 128.477 126.214 2.263 RESID 98 (L): HA 4.998 4.998 4.702 0.296 RESID 98 (L): CA 53.233 53.233 53.362 -0.129 RESID 98 (L): CB 43.625 43.625 44.272 -0.647 RESID 98 (L): H 7.872 7.872 8.186 -0.314 RESID 99 (S): N 118.325 118.325 113.988 4.337 RESID 99 (S): HA 5.316 5.316 4.832 0.484 RESID 99 (S): CA 54.909 54.909 56.577 -1.668 RESID 99 (S): CB 65.380 65.380 64.550 0.830 RESID 99 (S): H 8.285 8.285 7.908 0.377 RESID 100 (M): N 122.826 122.826 119.212 3.614 RESID 100 (M): HA 5.259 5.259 4.634 0.625 RESID 100 (M): CA 53.800 53.800 54.528 -0.728 RESID 100 (M): CB 30.960 30.960 36.661 -5.701 RESID 100 (M): H 8.544 8.544 8.050 0.494 RESID 101 (A): N 125.971 125.971 123.072 2.899 RESID 101 (A): HA 4.276 4.276 4.594 -0.318 RESID 101 (A): CA 51.498 51.498 51.559 -0.062 RESID 101 (A): CB 19.403 19.403 21.974 -2.571 RESID 101 (A): H 7.999 7.999 8.249 -0.250 RESID 102 (N): N 113.207 113.207 117.864 -4.657 RESID 102 (N): HA 4.576 4.576 4.663 -0.087 RESID 102 (N): CA 53.841 53.841 54.573 -0.732 RESID 102 (N): CB 40.379 40.379 39.474 0.905 RESID 102 (N): H 8.097 8.097 8.921 -0.824 RESID 103 (A): N 123.056 123.056 119.998 3.058 RESID 103 (A): HA 4.785 4.785 4.621 0.164 RESID 103 (A): CA 50.154 50.154 52.520 -2.366 RESID 103 (A): CB 19.029 19.029 20.043 -1.014 RESID 103 (A): H 8.787 8.787 8.288 0.499 RESID 104 (G): N 108.942 108.942 108.275 0.667 RESID 104 (G): CA 43.409 43.409 45.412 -2.003 RESID 104 (G): H 8.111 8.111 8.467 -0.356 RESID 105 (P): HA 4.327 4.327 4.521 -0.194 RESID 105 (P): CA 63.883 63.883 63.097 0.786 RESID 105 (P): CB 31.902 31.902 30.705 1.197 RESID 106 (N): N 118.866 118.866 121.093 -2.227 RESID 106 (N): HA 3.997 3.997 4.408 -0.411 RESID 106 (N): CA 54.103 54.103 54.451 -0.348 RESID 106 (N): CB 36.992 36.992 36.480 0.512 RESID 106 (N): H 8.866 8.866 8.915 -0.049 RESID 107 (T): N 109.971 109.971 108.225 1.746 RESID 107 (T): HA 4.434 4.434 4.598 -0.164 RESID 107 (T): CA 60.040 60.040 60.776 -0.736 RESID 107 (T): CB 39.196 39.196 69.887 -30.691 RESID 107 (T): H 10.165 10.165 7.855 2.310 RESID 108 (N): N 120.251 120.251 121.216 -0.965 RESID 108 (N): HA 4.215 4.215 5.044 -0.829 RESID 108 (N): CA 55.448 55.448 52.764 2.684 RESID 108 (N): CB 39.600 39.600 39.270 0.329 RESID 108 (N): H 7.349 7.349 7.807 -0.458 RESID 109 (G): N 110.632 110.632 109.529 1.103 RESID 109 (G): CA 46.039 46.039 45.394 0.645 RESID 109 (G): H 9.188 9.188 8.649 0.539 RESID 110 (S): N 116.806 116.806 115.515 1.291 RESID 110 (S): HA 4.698 4.698 4.729 -0.031 RESID 110 (S): CA 57.454 57.454 58.069 -0.615 RESID 110 (S): CB 65.964 65.964 64.679 1.285 RESID 110 (S): H 8.738 8.738 8.470 0.268 RESID 111 (Q): N 124.263 124.263 121.015 3.248 RESID 111 (Q): HA 5.168 5.168 4.365 0.803 RESID 111 (Q): CA 57.494 57.494 54.028 3.466 RESID 111 (Q): CB 31.632 31.632 28.926 2.706 RESID 111 (Q): H 8.388 8.388 8.220 0.168 RESID 112 (F): N 117.560 117.560 118.210 -0.650 RESID 112 (F): HA 5.714 5.714 3.928 1.786 RESID 112 (F): CA 55.447 55.447 56.937 -1.490 RESID 112 (F): CB 43.000 43.000 38.502 4.498 RESID 112 (F): H 8.058 8.058 7.352 0.706 RESID 113 (F): N 116.199 116.199 113.558 2.641 RESID 113 (F): HA 5.670 5.670 5.161 0.509 RESID 113 (F): CA 54.437 54.437 56.066 -1.629 RESID 113 (F): CB 42.617 42.617 41.189 1.428 RESID 113 (F): H 9.795 9.795 7.454 2.341 RESID 114 (I): N 118.391 118.391 121.931 -3.540 RESID 114 (I): HA 4.794 4.794 4.115 0.679 RESID 114 (I): CA 60.060 60.060 63.296 -3.236 RESID 114 (I): CB 40.162 40.162 38.875 1.287 RESID 114 (I): H 9.098 9.098 9.055 0.043 RESID 115 (C): N 125.271 125.271 117.285 7.986 RESID 115 (C): HA 4.752 4.752 4.117 0.635 RESID 115 (C): CA 60.672 60.672 59.554 1.118 RESID 115 (C): CB 58.569 58.569 27.254 31.315 RESID 115 (C): H 9.597 9.597 8.503 1.094 RESID 116 (T): N 115.478 115.478 115.912 -0.434 RESID 116 (T): HA 4.324 4.324 4.274 0.050 RESID 116 (T): CA 60.720 60.720 61.995 -1.276 RESID 116 (T): CB 66.502 66.502 68.859 -2.357 RESID 116 (T): H 8.947 8.947 8.307 0.640 RESID 117 (A): N 121.996 121.996 120.928 1.068 RESID 117 (A): HA 4.358 4.358 4.337 0.021 RESID 117 (A): CA 50.511 50.511 51.446 -0.935 RESID 117 (A): CB 22.608 22.608 20.938 1.670 RESID 117 (A): H 7.602 7.602 7.082 0.520 RESID 118 (K): N 119.550 119.550 121.878 -2.328 RESID 118 (K): HA 3.779 3.779 3.942 -0.163 RESID 118 (K): CA 57.664 57.664 57.105 0.559 RESID 118 (K): CB 32.499 32.499 31.255 1.244 RESID 118 (K): H 8.690 8.690 8.465 0.225 RESID 119 (T): N 118.759 118.759 116.445 2.314 RESID 119 (T): HA 3.623 3.623 1.834 1.789 RESID 119 (T): CA 57.088 57.088 59.000 -1.912 RESID 119 (T): H 7.328 7.328 7.704 -0.376 RESID 120 (E): N 124.407 124.407 122.185 2.222 RESID 120 (E): HA 4.120 4.120 3.937 0.183 RESID 120 (E): CA 59.072 59.072 58.260 0.812 RESID 120 (E): H 9.092 9.092 8.033 1.059 RESID 121 (W): N 117.495 117.495 119.226 -1.731 RESID 121 (W): HA 4.653 4.653 4.394 0.259 RESID 121 (W): CA 59.461 59.461 58.081 1.381 RESID 121 (W): CB 26.750 26.750 28.300 -1.550 RESID 121 (W): H 7.251 7.251 7.432 -0.181 RESID 122 (L): N 119.528 119.528 119.443 0.085 RESID 122 (L): HA 4.251 4.251 3.997 0.254 RESID 122 (L): CA 54.500 54.500 56.856 -2.356 RESID 122 (L): CB 38.899 38.899 41.481 -2.582 RESID 122 (L): H 7.019 7.019 6.859 0.160 RESID 123 (D): N 121.832 121.832 116.962 4.870 RESID 123 (D): HA 5.165 5.165 4.315 0.850 RESID 123 (D): CA 55.856 55.856 55.116 0.740 RESID 123 (D): CB 39.372 39.372 40.047 -0.675 RESID 123 (D): H 7.607 7.607 8.004 -0.397 RESID 124 (G): N 110.836 110.836 106.319 4.517 RESID 124 (G): CA 45.023 45.023 45.764 -0.741 RESID 124 (G): H 9.522 9.522 8.599 0.923 RESID 125 (K): N 115.016 115.016 117.966 -2.950 RESID 125 (K): HA 4.109 4.109 4.090 0.019 RESID 125 (K): CA 56.248 56.248 56.495 -0.247 RESID 125 (K): CB 35.389 35.389 32.274 3.115 RESID 125 (K): H 7.727 7.727 8.369 -0.642 RESID 126 (H): N 119.223 119.223 113.507 5.716 RESID 126 (H): HA 4.799 4.799 5.026 -0.227 RESID 126 (H): CA 54.559 54.559 55.020 -0.461 RESID 126 (H): H 7.571 7.571 7.558 0.013 RESID 127 (V): N 124.730 124.730 121.455 3.275 RESID 127 (V): HA 4.258 4.258 4.369 -0.111 RESID 127 (V): CA 63.647 63.647 61.355 2.292 RESID 127 (V): CB 33.416 33.416 33.580 -0.164 RESID 127 (V): H 8.474 8.474 8.451 0.023 RESID 128 (V): N 132.814 132.814 128.511 4.303 RESID 128 (V): HA 4.150 4.150 4.321 -0.171 RESID 128 (V): CB 31.369 31.369 32.745 -1.376 RESID 128 (V): H 9.470 9.470 8.804 0.666 RESID 129 (F): N 117.478 117.478 121.483 -4.005 RESID 129 (F): HA 5.253 5.253 4.896 0.357 RESID 129 (F): CA 55.907 55.907 56.327 -0.420 RESID 129 (F): CB 42.456 42.456 39.997 2.459 RESID 129 (F): H 8.086 8.086 7.717 0.369 RESID 130 (G): N 110.497 110.497 107.266 3.231 RESID 130 (G): CA 46.394 46.394 45.345 1.049 RESID 130 (G): H 7.297 7.297 7.448 -0.151 RESID 131 (K): N 115.059 115.059 117.218 -2.159 RESID 131 (K): HA 5.207 5.207 4.649 0.558 RESID 131 (K): CA 54.795 54.795 55.710 -0.915 RESID 131 (K): CB 35.852 35.852 35.797 0.056 RESID 131 (K): H 8.353 8.353 8.248 0.105 RESID 132 (V): N 123.802 123.802 125.409 -1.607 RESID 132 (V): HA 3.888 3.888 3.753 0.135 RESID 132 (V): CA 63.947 63.947 64.829 -0.882 RESID 132 (V): CB 32.547 32.547 30.644 1.903 RESID 132 (V): H 9.015 9.015 8.662 0.353 RESID 133 (K): N 131.324 131.324 128.462 2.862 RESID 133 (K): HA 4.424 4.424 4.158 0.266 RESID 133 (K): CA 56.659 56.659 56.917 -0.258 RESID 133 (K): CB 33.867 33.867 33.402 0.465 RESID 133 (K): H 9.469 9.469 8.792 0.677 RESID 134 (E): N 118.178 118.178 116.888 1.290 RESID 134 (E): HA 4.559 4.559 4.359 0.200 RESID 134 (E): CA 55.148 55.148 55.815 -0.667 RESID 134 (E): CB 32.736 32.736 32.257 0.479 RESID 134 (E): H 7.543 7.543 7.620 -0.077 RESID 135 (G): N 107.767 107.767 110.281 -2.514 RESID 135 (G): CA 45.867 45.867 45.088 0.779 RESID 135 (G): H 8.693 8.693 8.715 -0.022 RESID 136 (M): N 122.307 122.307 119.214 3.093 RESID 136 (M): HA 4.437 4.437 4.054 0.383 RESID 136 (M): CA 56.659 56.659 56.868 -0.209 RESID 136 (M): CB 30.025 30.025 31.755 -1.730 RESID 136 (M): H 8.790 8.790 8.496 0.294 RESID 137 (N): N 114.221 114.221 116.962 -2.741 RESID 137 (N): HA 4.450 4.450 4.415 0.035 RESID 137 (N): CA 55.926 55.926 55.756 0.170 RESID 137 (N): CB 35.817 35.817 37.417 -1.600 RESID 137 (N): H 8.849 8.849 8.602 0.247 RESID 138 (I): N 123.949 123.949 119.514 4.435 RESID 138 (I): HA 3.750 3.750 3.887 -0.137 RESID 138 (I): CA 61.331 61.331 63.302 -1.971 RESID 138 (I): CB 34.340 34.340 36.752 -2.412 RESID 138 (I): H 7.642 7.642 8.051 -0.409 RESID 139 (V): N 121.654 121.654 119.904 1.750 RESID 139 (V): HA 3.844 3.844 3.591 0.253 RESID 139 (V): CA 66.031 66.031 66.717 -0.686 RESID 139 (V): CB 30.976 30.976 31.270 -0.294 RESID 139 (V): H 7.244 7.244 7.748 -0.504 RESID 140 (E): N 117.078 117.078 118.381 -1.303 RESID 140 (E): HA 4.043 4.043 4.020 0.023 RESID 140 (E): CA 59.162 59.162 58.749 0.413 RESID 140 (E): CB 29.419 29.419 29.626 -0.207 RESID 140 (E): H 8.291 8.291 7.601 0.690 RESID 141 (A): N 120.813 120.813 122.458 -1.645 RESID 141 (A): HA 4.061 4.061 4.131 -0.070 RESID 141 (A): CA 54.729 54.729 54.763 -0.034 RESID 141 (A): CB 18.016 18.016 18.473 -0.457 RESID 141 (A): H 7.495 7.495 7.242 0.253 RESID 142 (M): N 117.301 117.301 117.713 -0.412 RESID 142 (M): HA 3.938 3.938 4.264 -0.326 RESID 142 (M): CA 59.610 59.610 59.281 0.329 RESID 142 (M): CB 33.678 33.678 32.314 1.364 RESID 142 (M): H 8.259 8.259 8.034 0.225 RESID 143 (E): N 116.052 116.052 117.118 -1.066 RESID 143 (E): HA 3.716 3.716 4.084 -0.368 RESID 143 (E): CA 59.182 59.182 58.903 0.279 RESID 143 (E): CB 30.271 30.271 28.752 1.519 RESID 143 (E): H 7.832 7.832 8.024 -0.192 RESID 144 (R): N 114.357 114.357 119.394 -5.037 RESID 144 (R): HA 3.922 3.922 4.058 -0.136 RESID 144 (R): CA 57.542 57.542 57.908 -0.366 RESID 144 (R): CB 29.303 29.303 29.235 0.068 RESID 144 (R): H 7.034 7.034 7.285 -0.251 RESID 145 (F): N 115.146 115.146 116.257 -1.111 RESID 145 (F): HA 4.793 4.793 4.791 0.002 RESID 145 (F): CA 57.614 57.614 57.241 0.373 RESID 145 (F): CB 38.913 38.913 39.418 -0.505 RESID 145 (F): H 7.624 7.624 8.014 -0.390 RESID 146 (G): N 104.498 104.498 106.919 -2.421 RESID 146 (G): CA 44.149 44.149 43.596 0.553 RESID 146 (G): H 7.514 7.514 7.340 0.174 RESID 147 (S): N 109.815 109.815 115.476 -5.661 RESID 147 (S): HA 4.755 4.755 4.719 0.036 RESID 147 (S): CA 58.033 58.033 57.210 0.823 RESID 147 (S): H 8.190 8.190 8.151 0.039 RESID 148 (R): N 119.789 119.789 125.773 -5.984 RESID 148 (R): HA 4.167 4.167 4.114 0.053 RESID 148 (R): CA 59.491 59.491 57.759 1.732 RESID 148 (R): CB 29.662 29.662 28.504 1.158 RESID 148 (R): H 8.795 8.795 8.893 -0.098 RESID 149 (N): N 111.378 111.378 119.901 -8.523 RESID 149 (N): HA 4.834 4.834 4.728 0.106 RESID 149 (N): CA 52.120 52.120 53.340 -1.220 RESID 149 (N): CB 38.241 38.241 40.123 -1.882 RESID 149 (N): H 7.841 7.841 8.746 -0.905 RESID 150 (G): N 109.893 109.893 109.853 0.040 RESID 150 (G): CA 44.897 44.897 45.532 -0.635 RESID 150 (G): H 8.040 8.040 8.112 -0.072 RESID 151 (K): N 119.608 119.608 123.257 -3.649 RESID 151 (K): HA 4.405 4.405 4.603 -0.198 RESID 151 (K): CA 57.045 57.045 57.211 -0.166 RESID 151 (K): CB 32.269 32.269 32.803 -0.534 RESID 151 (K): H 7.525 7.525 8.295 -0.770 RESID 152 (T): N 116.317 116.317 110.880 5.437 RESID 152 (T): HA 5.532 5.532 4.788 0.744 RESID 152 (T): CA 59.953 59.953 59.395 0.558 RESID 152 (T): CB 71.108 71.108 71.594 -0.486 RESID 152 (T): H 8.823 8.823 8.099 0.724 RESID 153 (S): N 116.804 116.804 117.276 -0.472 RESID 153 (S): HA 4.456 4.456 4.336 0.120 RESID 153 (S): CA 58.712 58.712 60.538 -1.826 RESID 153 (S): CB 63.477 63.477 63.758 -0.281 RESID 153 (S): H 9.412 9.412 8.976 0.436 RESID 154 (K): N 119.068 119.068 121.373 -2.305 RESID 154 (K): HA 4.532 4.532 4.481 0.051 RESID 154 (K): CA 54.400 54.400 55.326 -0.926 RESID 154 (K): CB 38.406 38.406 34.476 3.930 RESID 154 (K): H 7.527 7.527 7.622 -0.095 RESID 155 (K): N 121.541 121.541 121.544 -0.003 RESID 155 (K): HA 4.313 4.313 4.655 -0.342 RESID 155 (K): CA 56.147 56.147 55.100 1.047 RESID 155 (K): CB 31.988 31.988 32.889 -0.901 RESID 155 (K): H 8.791 8.791 8.466 0.325 RESID 156 (I): N 133.980 133.980 129.815 4.165 RESID 156 (I): HA 5.093 5.093 4.907 0.186 RESID 156 (I): CA 59.264 59.264 60.892 -1.628 RESID 156 (I): CB 36.840 36.840 37.551 -0.711 RESID 156 (I): H 9.606 9.606 9.041 0.565 RESID 157 (T): N 116.977 116.977 121.729 -4.752 RESID 157 (T): HA 5.274 5.274 5.066 0.208 RESID 157 (T): CA 59.475 59.475 60.076 -0.601 RESID 157 (T): CB 72.475 72.475 71.918 0.557 RESID 157 (T): H 9.233 9.233 9.199 0.034 RESID 158 (I): N 121.529 121.529 121.359 0.170 RESID 158 (I): HA 4.242 4.242 5.039 -0.797 RESID 158 (I): CA 60.868 60.868 58.466 2.402 RESID 158 (I): CB 36.790 36.790 36.519 0.271 RESID 158 (I): H 8.580 8.580 8.978 -0.398 RESID 159 (A): N 132.313 132.313 132.011 0.302 RESID 159 (A): HA 4.124 4.124 4.276 -0.152 RESID 159 (A): CA 54.073 54.073 53.861 0.212 RESID 159 (A): CB 19.013 19.013 19.572 -0.559 RESID 159 (A): H 8.873 8.873 8.872 0.001 RESID 160 (D): N 111.257 111.257 116.970 -5.713 RESID 160 (D): HA 4.890 4.890 4.855 0.035 RESID 160 (D): CA 52.639 52.639 53.423 -0.784 RESID 160 (D): CB 43.587 43.587 43.889 -0.302 RESID 160 (D): H 8.066 8.066 8.040 0.026 RESID 161 (C): N 115.837 115.837 117.843 -2.006 RESID 161 (C): HA 4.544 4.544 3.444 1.100 RESID 161 (C): CA 55.148 55.148 55.065 0.083 RESID 161 (C): CB 31.137 31.137 30.807 0.330 RESID 161 (C): H 8.591 8.591 8.237 0.354 RESID 162 (G): N 103.888 103.888 108.217 -4.329 RESID 162 (G): CA 45.349 45.349 45.136 0.213 RESID 162 (G): H 6.844 6.844 6.856 -0.012 RESID 163 (Q): N 120.718 120.718 121.104 -0.386 RESID 163 (Q): HA 5.069 5.069 4.569 0.500 RESID 163 (Q): CA 54.809 54.809 56.780 -1.971 RESID 163 (Q): CB 30.590 30.590 29.222 1.368 RESID 163 (Q): H 9.066 9.066 8.516 0.550 RESID 164 (L): N 125.816 125.816 127.299 -1.483 RESID 164 (L): HA 4.607 4.607 4.360 0.247 RESID 164 (L): CA 54.739 54.739 56.301 -1.562 RESID 164 (L): CB 43.362 43.362 41.888 1.474 RESID 164 (L): H 8.593 8.593 9.112 -0.519 N HA C CA CB H RESID 3 (N): 1.143 0.015 ----- -0.253 -2.036 0.222 RESID 4 (P): ----- 0.297 ----- -0.171 0.497 ----- RESID 5 (T): -1.513 0.726 ----- -0.857 -31.202 0.707 RESID 6 (V): -3.803 0.044 ----- -0.574 0.783 0.406 RESID 7 (F): -3.508 0.816 ----- 0.452 1.172 0.821 RESID 8 (F): -4.112 0.446 ----- -3.650 1.389 0.932 RESID 9 (D): -0.890 0.872 ----- -0.691 0.058 0.311 RESID 10 (I): -2.056 0.643 ----- -2.447 0.438 0.857 RESID 11 (A): 1.518 0.343 ----- -0.170 30.837 0.356 RESID 12 (V): -7.020 -0.254 ----- -0.537 1.482 0.051 RESID 13 (D): 1.236 0.052 ----- 0.401 -0.124 0.943 RESID 14 (G): -2.486 ----- ----- -0.046 ----- -0.125 RESID 15 (E): 1.364 0.125 ----- -0.364 -0.570 0.432 RESID 16 (P): ----- -0.751 ----- 1.587 29.847 ----- RESID 17 (L): 2.122 0.531 ----- -1.103 1.595 0.803 RESID 18 (G): -2.260 ----- ----- -0.046 ----- -0.191 RESID 19 (R): -1.508 0.828 ----- 0.012 0.353 0.019 RESID 20 (V): 2.630 -0.178 ----- -1.554 1.492 0.757 RESID 21 (S): -0.350 0.326 ----- -0.346 -29.412 0.842 RESID 22 (F): 1.206 0.056 ----- -1.193 -0.731 0.404 RESID 23 (E): -0.370 0.166 ----- 0.069 1.049 -0.293 RESID 24 (L): -6.134 0.173 ----- -2.709 0.626 0.169 RESID 25 (F): -0.405 0.516 ----- -3.124 -0.430 -0.496 RESID 26 (A): 2.885 -0.423 ----- -0.173 0.149 0.117 RESID 27 (D): -2.688 -0.262 ----- -0.940 -2.002 0.479 RESID 28 (K): -0.407 0.124 ----- -0.627 1.029 -0.393 RESID 29 (V): -0.933 -0.491 ----- -0.341 0.532 0.181 RESID 30 (P): ----- 0.102 ----- 0.375 -0.686 ----- RESID 31 (K): 5.449 -0.074 ----- 1.489 0.763 2.895 RESID 32 (T): 9.657 0.425 ----- -27.382 -29.367 3.000 RESID 33 (A): 0.692 -0.294 ----- 0.581 -0.111 0.947 RESID 34 (E): -1.056 0.648 ----- -2.168 28.433 -0.476 RESID 35 (N): -2.098 -0.424 ----- 0.229 1.299 -0.220 RESID 36 (F): -3.600 -0.317 ----- 0.957 0.774 -0.681 RESID 37 (R): 1.025 -0.211 ----- 0.646 -0.282 -0.116 RESID 38 (A): -3.588 -0.003 ----- -0.706 -0.157 0.497 RESID 39 (L): 2.295 -0.048 ----- -0.581 -0.742 0.539 RESID 40 (S): 3.860 0.583 ----- 0.448 0.359 -0.625 RESID 41 (T): -2.942 0.205 ----- -1.725 -0.224 -0.092 RESID 42 (G): -1.423 ----- ----- 0.477 ----- -0.158 RESID 43 (E): -3.158 0.158 ----- -0.041 0.816 0.198 RESID 44 (K): -0.788 0.239 ----- -2.926 -2.459 1.588 RESID 45 (G): -0.351 ----- ----- -0.568 ----- -0.049 RESID 46 (F): -3.811 -0.117 ----- -3.714 0.028 -1.208 RESID 47 (G): -3.969 ----- ----- 0.458 ----- 1.144 RESID 48 (Y): -7.606 -0.275 ----- 0.228 -0.068 -1.370 RESID 49 (K): 1.594 -0.609 ----- 4.519 0.870 0.572 RESID 50 (G): 7.335 ----- ----- -0.126 ----- 1.005 RESID 51 (S): 1.051 0.043 ----- -2.068 0.993 -0.353 RESID 52 (C): -1.155 1.051 ----- -2.020 3.375 1.637 RESID 53 (F): -2.275 0.007 ----- 0.951 1.127 0.084 RESID 54 (H): 0.950 0.188 ----- -0.616 0.773 -0.035 RESID 55 (R): 3.539 0.145 ----- -0.220 1.995 0.017 RESID 56 (I): 1.004 0.210 ----- 0.172 -0.173 0.784 RESID 57 (I): 0.559 0.592 ----- -0.180 -0.428 0.163 RESID 58 (P): ----- -0.231 ----- -0.094 1.933 ----- RESID 59 (G): 4.517 ----- ----- -0.549 ----- 1.392 RESID 60 (F): -2.227 -0.042 ----- -1.451 -2.734 0.029 RESID 61 (M): -0.513 0.561 ----- -0.413 0.999 0.397 RESID 62 (C): -3.793 0.014 ----- -0.500 28.689 -0.195 RESID 63 (Q): 7.817 0.558 ----- -1.346 -2.343 1.160 RESID 64 (G): 0.775 ----- ----- -0.673 ----- -0.154 RESID 65 (G): -5.800 ----- ----- 1.035 ----- 1.653 RESID 66 (D): 1.885 -0.652 ----- -3.011 -6.065 1.381 RESID 67 (F): -1.387 -0.368 ----- -2.469 0.743 -1.611 RESID 68 (T): -2.177 0.326 ----- -0.666 -0.730 -0.893 RESID 69 (R): 0.520 -0.282 ----- -0.378 30.340 0.797 RESID 70 (H): -6.918 -0.130 ----- -0.068 27.887 -1.707 RESID 71 (N): -4.896 -0.202 ----- -0.505 -0.249 -0.523 RESID 72 (G): 0.682 ----- ----- -0.419 ----- 1.210 RESID 73 (T): -1.150 -0.071 ----- 0.756 -28.596 -0.325 RESID 74 (G): 3.677 ----- ----- -0.318 ----- 0.776 RESID 75 (G): 0.828 ----- ----- -2.379 ----- 0.244 RESID 76 (K): -5.729 0.064 ----- 0.920 -0.508 -0.768 RESID 77 (S): -2.475 0.719 ----- -2.048 -24.534 ----- RESID 78 (I): -5.210 0.311 ----- -0.187 -0.593 0.160 RESID 79 (Y): 2.355 0.237 ----- -3.412 -0.402 0.063 RESID 80 (G): 1.122 ----- ----- -1.755 ----- -0.165 RESID 81 (E): 3.326 -0.263 ----- 2.183 -0.048 0.441 RESID 82 (K): ----- 1.282 ----- -1.380 2.765 0.494 RESID 83 (F): -1.319 0.159 ----- -1.045 0.819 1.040 RESID 84 (E): 0.812 -0.606 ----- 1.183 -2.166 0.876 RESID 85 (D): -1.957 -0.239 ----- -1.318 -0.508 0.189 RESID 86 (E): 5.416 -0.284 ----- 2.668 1.104 0.479 RESID 87 (N): -5.680 0.258 ----- 0.556 0.406 -0.433 RESID 88 (F): -1.792 0.997 ----- -0.602 0.080 0.349 RESID 89 (I): -1.381 -0.187 ----- 1.161 1.282 0.420 RESID 90 (L): -2.915 0.113 ----- 0.989 1.249 -0.054 RESID 91 (K): -2.451 0.481 ----- -1.313 0.837 0.123 RESID 92 (H): 2.729 0.010 ----- -0.486 -2.334 2.429 RESID 93 (T): -3.812 -0.446 ----- 1.915 -0.125 -0.580 RESID 94 (G): -2.647 ----- ----- 1.040 ----- -0.062 RESID 95 (P): ----- -0.597 ----- -0.323 29.496 ----- RESID 96 (G): 1.993 ----- ----- -1.036 ----- 0.485 RESID 97 (I): 1.719 -0.272 ----- 0.351 -1.990 -0.921 RESID 98 (L): 2.263 0.296 ----- -0.129 -0.647 -0.314 RESID 99 (S): 4.337 0.484 ----- -1.668 0.830 0.377 RESID 100 (M): 3.614 0.625 ----- -0.728 -5.701 0.494 RESID 101 (A): 2.899 -0.318 ----- -0.062 -2.571 -0.250 RESID 102 (N): -4.657 -0.087 ----- -0.732 0.905 -0.824 RESID 103 (A): 3.058 0.164 ----- -2.366 -1.014 0.499 RESID 104 (G): 0.667 ----- ----- -2.003 ----- -0.356 RESID 105 (P): ----- -0.194 ----- 0.786 1.197 ----- RESID 106 (N): -2.227 -0.411 ----- -0.348 0.512 -0.049 RESID 107 (T): 1.746 -0.164 ----- -0.736 -30.691 2.310 RESID 108 (N): -0.965 -0.829 ----- 2.684 0.329 -0.458 RESID 109 (G): 1.103 ----- ----- 0.645 ----- 0.539 RESID 110 (S): 1.291 -0.031 ----- -0.615 1.285 0.268 RESID 111 (Q): 3.248 0.803 ----- 3.466 2.706 0.168 RESID 112 (F): -0.650 1.786 ----- -1.490 4.498 0.706 RESID 113 (F): 2.641 0.509 ----- -1.629 1.428 2.341 RESID 114 (I): -3.540 0.679 ----- -3.236 1.287 0.043 RESID 115 (C): 7.986 0.635 ----- 1.118 31.315 1.094 RESID 116 (T): -0.434 0.050 ----- -1.276 -2.357 0.640 RESID 117 (A): 1.068 0.021 ----- -0.935 1.670 0.520 RESID 118 (K): -2.328 -0.163 ----- 0.559 1.244 0.225 RESID 119 (T): 2.314 1.789 ----- -1.912 ----- -0.376 RESID 120 (E): 2.222 0.183 ----- 0.812 ----- 1.059 RESID 121 (W): -1.731 0.259 ----- 1.381 -1.550 -0.181 RESID 122 (L): 0.085 0.254 ----- -2.356 -2.582 0.160 RESID 123 (D): 4.870 0.850 ----- 0.740 -0.675 -0.397 RESID 124 (G): 4.517 ----- ----- -0.741 ----- 0.923 RESID 125 (K): -2.950 0.019 ----- -0.247 3.115 -0.642 RESID 126 (H): 5.716 -0.227 ----- -0.461 ----- 0.013 RESID 127 (V): 3.275 -0.111 ----- 2.292 -0.164 0.023 RESID 128 (V): 4.303 -0.171 ----- ----- -1.376 0.666 RESID 129 (F): -4.005 0.357 ----- -0.420 2.459 0.369 RESID 130 (G): 3.231 ----- ----- 1.049 ----- -0.151 RESID 131 (K): -2.159 0.558 ----- -0.915 0.056 0.105 RESID 132 (V): -1.607 0.135 ----- -0.882 1.903 0.353 RESID 133 (K): 2.862 0.266 ----- -0.258 0.465 0.677 RESID 134 (E): 1.290 0.200 ----- -0.667 0.479 -0.077 RESID 135 (G): -2.514 ----- ----- 0.779 ----- -0.022 RESID 136 (M): 3.093 0.383 ----- -0.209 -1.730 0.294 RESID 137 (N): -2.741 0.035 ----- 0.170 -1.600 0.247 RESID 138 (I): 4.435 -0.137 ----- -1.971 -2.412 -0.409 RESID 139 (V): 1.750 0.253 ----- -0.686 -0.294 -0.504 RESID 140 (E): -1.303 0.023 ----- 0.413 -0.207 0.690 RESID 141 (A): -1.645 -0.070 ----- -0.034 -0.457 0.253 RESID 142 (M): -0.412 -0.326 ----- 0.329 1.364 0.225 RESID 143 (E): -1.066 -0.368 ----- 0.279 1.519 -0.192 RESID 144 (R): -5.037 -0.136 ----- -0.366 0.068 -0.251 RESID 145 (F): -1.111 0.002 ----- 0.373 -0.505 -0.390 RESID 146 (G): -2.421 ----- ----- 0.553 ----- 0.174 RESID 147 (S): -5.661 0.036 ----- 0.823 ----- 0.039 RESID 148 (R): -5.984 0.053 ----- 1.732 1.158 -0.098 RESID 149 (N): -8.523 0.106 ----- -1.220 -1.882 -0.905 RESID 150 (G): 0.040 ----- ----- -0.635 ----- -0.072 RESID 151 (K): -3.649 -0.198 ----- -0.166 -0.534 -0.770 RESID 152 (T): 5.437 0.744 ----- 0.558 -0.486 0.724 RESID 153 (S): -0.472 0.120 ----- -1.826 -0.281 0.436 RESID 154 (K): -2.305 0.051 ----- -0.926 3.930 -0.095 RESID 155 (K): -0.003 -0.342 ----- 1.047 -0.901 0.325 RESID 156 (I): 4.165 0.186 ----- -1.628 -0.711 0.565 RESID 157 (T): -4.752 0.208 ----- -0.601 0.557 0.034 RESID 158 (I): 0.170 -0.797 ----- 2.402 0.271 -0.398 RESID 159 (A): 0.302 -0.152 ----- 0.212 -0.559 0.001 RESID 160 (D): -5.713 0.035 ----- -0.784 -0.302 0.026 RESID 161 (C): -2.006 1.100 ----- 0.083 0.330 0.354 RESID 162 (G): -4.329 ----- ----- 0.213 ----- -0.012 RESID 163 (Q): -0.386 0.500 ----- -1.971 1.368 0.550 RESID 164 (L): -1.483 0.247 ----- -1.562 1.474 -0.519 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 155 Average Difference: 0.335 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 186 Average Difference: -0.101 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.547 ppm Count: 162 Average Difference: 0.524 +/- 2.500 ppm DATA CS_STAT_INFO CB RMS: 9.542 ppm Count: 136 Average Difference: -0.558 +/- 9.561 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 155 Average Difference: -0.239 +/- 0.735 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.314 -0.138 RESID 2 (V): CA 61.492 61.492 62.761 -1.269 RESID 2 (V): CB 33.126 33.126 34.295 -1.169 RESID 3 (N): N 126.515 126.515 124.427 2.088 RESID 3 (N): HA 5.137 5.137 5.172 -0.035 RESID 3 (N): CA 51.008 51.008 50.458 0.550 RESID 3 (N): CB 37.799 37.799 40.568 -2.769 RESID 3 (N): H 8.600 8.600 8.581 0.019 RESID 4 (P): HA 4.753 4.753 4.515 0.238 RESID 4 (P): CA 62.669 62.669 62.780 -0.111 RESID 4 (P): CB 33.138 33.138 32.607 0.531 RESID 5 (T): N 114.826 114.826 117.118 -2.292 RESID 5 (T): HA 5.716 5.716 4.973 0.743 RESID 5 (T): CA 60.698 60.698 61.305 -0.607 RESID 5 (T): CB 41.142 41.142 71.619 -30.477 RESID 5 (T): H 8.771 8.771 8.171 0.600 RESID 6 (V): N 120.113 120.113 122.437 -2.324 RESID 6 (V): HA 5.339 5.339 5.189 0.150 RESID 6 (V): CA 58.797 58.797 58.874 -0.077 RESID 6 (V): CB 36.135 36.135 35.692 0.443 RESID 6 (V): H 8.741 8.741 8.340 0.401 RESID 7 (F): N 118.968 118.968 118.506 0.462 RESID 7 (F): HA 5.895 5.895 5.506 0.389 RESID 7 (F): CA 55.688 55.688 55.265 0.423 RESID 7 (F): CB 43.043 43.043 42.495 0.548 RESID 7 (F): H 8.954 8.954 7.695 1.259 RESID 8 (F): N 116.774 116.774 117.285 -0.511 RESID 8 (F): HA 5.317 5.317 4.272 1.045 RESID 8 (F): CA 53.423 53.423 57.492 -4.069 RESID 8 (F): CB 42.870 42.870 41.525 1.345 RESID 8 (F): H 9.540 9.540 8.313 1.227 RESID 9 (D): N 123.959 123.959 124.967 -1.008 RESID 9 (D): HA 5.533 5.533 4.660 0.873 RESID 9 (D): CA 54.765 54.765 55.250 -0.485 RESID 9 (D): CB 41.313 41.313 41.381 -0.068 RESID 9 (D): H 9.266 9.266 8.380 0.885 RESID 10 (I): N 124.122 124.122 125.558 -1.436 RESID 10 (I): HA 5.172 5.172 4.507 0.665 RESID 10 (I): CA 58.159 58.159 61.101 -2.942 RESID 10 (I): CB 37.703 37.703 37.323 0.380 RESID 10 (I): H 9.030 9.030 8.262 0.768 RESID 11 (A): N 132.244 132.244 130.303 1.941 RESID 11 (A): HA 5.165 5.165 4.928 0.237 RESID 11 (A): CA 50.664 50.664 50.363 0.301 RESID 11 (A): CB 52.561 52.561 23.288 29.273 RESID 11 (A): H 9.603 9.603 9.084 0.519 RESID 12 (V): N 118.199 118.199 120.783 -2.584 RESID 12 (V): HA 4.511 4.511 4.711 -0.200 RESID 12 (V): CA 60.426 60.426 60.486 -0.060 RESID 12 (V): CB 33.181 33.181 32.351 0.830 RESID 12 (V): H 8.943 8.943 8.812 0.131 RESID 13 (D): N 130.748 130.748 128.437 2.311 RESID 13 (D): HA 4.320 4.320 4.279 0.041 RESID 13 (D): CA 55.826 55.826 55.624 0.202 RESID 13 (D): CB 39.835 39.835 40.170 -0.335 RESID 13 (D): H 9.846 9.846 8.773 1.073 RESID 14 (G): N 101.493 101.493 103.965 -2.472 RESID 14 (G): CA 45.082 45.082 44.950 0.132 RESID 14 (G): H 8.558 8.558 8.595 -0.037 RESID 15 (E): N 123.014 123.014 123.917 -0.903 RESID 15 (E): HA 4.836 4.836 4.684 0.151 RESID 15 (E): CA 52.753 52.753 52.908 -0.155 RESID 15 (E): CB 30.236 30.236 30.164 0.072 RESID 15 (E): H 8.046 8.046 7.658 0.388 RESID 16 (P): HA 4.176 4.176 4.606 -0.430 RESID 16 (P): CA 64.546 64.546 62.988 1.558 RESID 16 (P): CB 62.111 62.111 32.387 29.724 RESID 17 (L): N 125.784 125.784 123.817 1.967 RESID 17 (L): HA 4.687 4.687 4.077 0.610 RESID 17 (L): CA 55.348 55.348 56.684 -1.336 RESID 17 (L): CB 44.157 44.157 42.513 1.644 RESID 17 (L): H 9.189 9.189 8.775 0.414 RESID 18 (G): N 102.200 102.200 104.590 -2.390 RESID 18 (G): CA 44.969 44.969 45.065 -0.096 RESID 18 (G): H 7.256 7.256 7.410 -0.154 RESID 19 (R): N 120.995 120.995 121.818 -0.823 RESID 19 (R): HA 5.622 5.622 4.876 0.746 RESID 19 (R): CA 55.015 55.015 55.329 -0.314 RESID 19 (R): CB 33.340 33.340 33.219 0.121 RESID 19 (R): H 8.320 8.320 8.316 0.004 RESID 20 (V): N 126.616 126.616 124.435 2.181 RESID 20 (V): HA 4.603 4.603 4.825 -0.222 RESID 20 (V): CA 59.941 59.941 61.079 -1.138 RESID 20 (V): CB 34.883 34.883 33.413 1.470 RESID 20 (V): H 9.364 9.364 8.815 0.549 RESID 21 (S): N 120.061 120.061 120.718 -0.657 RESID 21 (S): HA 5.515 5.515 5.436 0.079 RESID 21 (S): CA 55.317 55.317 55.481 -0.164 RESID 21 (S): CB 36.773 36.773 65.832 -29.059 RESID 21 (S): H 8.768 8.768 7.881 0.887 RESID 22 (F): N 118.878 118.878 117.962 0.916 RESID 22 (F): HA 5.237 5.237 5.181 0.056 RESID 22 (F): CA 55.688 55.688 57.183 -1.495 RESID 22 (F): CB 42.574 42.574 43.421 -0.847 RESID 22 (F): H 9.508 9.508 9.397 0.111 RESID 23 (E): N 122.926 122.926 123.978 -1.052 RESID 23 (E): HA 4.749 4.749 4.505 0.244 RESID 23 (E): CA 54.949 54.949 55.197 -0.247 RESID 23 (E): CB 31.629 31.629 30.219 1.410 RESID 23 (E): H 8.740 8.740 8.995 -0.255 RESID 24 (L): N 122.262 122.262 127.778 -5.516 RESID 24 (L): HA 4.697 4.697 4.529 0.168 RESID 24 (L): CA 51.551 51.551 54.437 -2.885 RESID 24 (L): CB 43.120 43.120 42.968 0.152 RESID 24 (L): H 8.185 8.185 7.842 0.343 RESID 25 (F): N 124.423 124.423 122.387 2.036 RESID 25 (F): HA 5.108 5.108 4.875 0.233 RESID 25 (F): CA 54.290 54.290 56.727 -2.437 RESID 25 (F): CB 35.961 35.961 36.890 -0.929 RESID 25 (F): H 8.815 8.815 8.512 0.303 RESID 26 (A): N 128.683 128.683 125.450 3.233 RESID 26 (A): HA 3.771 3.771 4.347 -0.576 RESID 26 (A): CA 54.286 54.286 54.488 -0.202 RESID 26 (A): CB 18.625 18.625 18.490 0.135 RESID 26 (A): H 8.433 8.433 7.933 0.500 RESID 27 (D): N 114.069 114.069 117.472 -3.403 RESID 27 (D): HA 4.243 4.243 4.567 -0.324 RESID 27 (D): CA 55.328 55.328 56.289 -0.962 RESID 27 (D): CB 38.855 38.855 40.909 -2.054 RESID 27 (D): H 9.052 9.052 8.309 0.743 RESID 28 (K): N 117.763 117.763 117.878 -0.115 RESID 28 (K): HA 4.571 4.571 4.492 0.079 RESID 28 (K): CA 56.232 56.232 56.779 -0.547 RESID 28 (K): CB 35.922 35.922 34.848 1.074 RESID 28 (K): H 7.545 7.545 8.073 -0.528 RESID 29 (V): N 114.212 114.212 116.056 -1.844 RESID 29 (V): HA 4.451 4.451 5.060 -0.609 RESID 29 (V): CA 58.089 58.089 58.321 -0.232 RESID 29 (V): CB 31.745 31.745 30.685 1.060 RESID 29 (V): H 8.368 8.368 8.240 0.128 RESID 30 (P): HA 4.395 4.395 4.351 0.044 RESID 30 (P): CA 66.083 66.083 65.877 0.206 RESID 30 (P): CB 31.304 31.304 32.170 -0.866 RESID 31 (K): N 123.500 123.500 117.587 5.913 RESID 31 (K): HA 4.007 4.007 4.083 -0.076 RESID 31 (K): CA 60.356 60.356 58.913 1.443 RESID 31 (K): CB 32.279 32.279 31.604 0.675 RESID 31 (K): H 10.663 10.663 8.543 2.120 RESID 32 (T): N 123.707 123.707 114.220 9.487 RESID 32 (T): HA 3.988 3.988 4.148 -0.160 RESID 32 (T): CA 37.678 37.678 65.592 -27.914 RESID 32 (T): CB 38.883 38.883 68.921 -30.038 RESID 32 (T): H 10.283 10.283 7.509 2.774 RESID 33 (A): N 125.366 125.366 125.162 0.204 RESID 33 (A): HA 4.037 4.037 4.135 -0.098 RESID 33 (A): CA 55.867 55.867 55.511 0.356 RESID 33 (A): CB 18.235 18.235 18.090 0.145 RESID 33 (A): H 9.281 9.281 8.452 0.829 RESID 34 (E): N 117.040 117.040 118.435 -1.395 RESID 34 (E): HA 4.509 4.509 3.865 0.644 RESID 34 (E): CA 57.886 57.886 59.789 -1.903 RESID 34 (E): CB 57.903 57.903 29.469 28.434 RESID 34 (E): H 8.027 8.027 8.511 -0.484 RESID 35 (N): N 115.398 115.398 118.024 -2.626 RESID 35 (N): HA 4.054 4.054 4.408 -0.354 RESID 35 (N): CA 56.631 56.631 56.478 0.153 RESID 35 (N): CB 39.465 39.465 38.509 0.956 RESID 35 (N): H 7.139 7.139 8.019 -0.880 RESID 36 (F): N 117.607 117.607 120.469 -2.862 RESID 36 (F): HA 4.109 4.109 4.317 -0.208 RESID 36 (F): CA 61.391 61.391 61.319 0.072 RESID 36 (F): CB 40.013 40.013 39.144 0.869 RESID 36 (F): H 7.012 7.012 7.792 -0.780 RESID 37 (R): N 120.804 120.804 119.980 0.824 RESID 37 (R): HA 3.632 3.632 4.006 -0.374 RESID 37 (R): CA 60.381 60.381 58.941 1.440 RESID 37 (R): CB 29.860 29.860 29.745 0.115 RESID 37 (R): H 8.935 8.935 8.969 -0.034 RESID 38 (A): N 118.869 118.869 121.729 -2.860 RESID 38 (A): HA 4.069 4.069 4.197 -0.128 RESID 38 (A): CA 54.340 54.340 54.874 -0.534 RESID 38 (A): CB 18.235 18.235 18.250 -0.015 RESID 38 (A): H 8.687 8.687 7.989 0.698 RESID 39 (L): N 120.488 120.488 119.093 1.395 RESID 39 (L): HA 3.744 3.744 3.729 0.015 RESID 39 (L): CA 57.115 57.115 57.446 -0.331 RESID 39 (L): CB 41.026 41.026 41.735 -0.709 RESID 39 (L): H 8.173 8.173 7.945 0.228 RESID 40 (S): N 118.952 118.952 114.933 4.019 RESID 40 (S): HA 4.444 4.444 3.803 0.641 RESID 40 (S): CA 62.334 62.334 61.997 0.337 RESID 40 (S): CB 62.884 62.884 62.969 -0.085 RESID 40 (S): H 7.900 7.900 8.318 -0.418 RESID 41 (T): N 108.208 108.208 110.526 -2.318 RESID 41 (T): HA 4.288 4.288 4.095 0.193 RESID 41 (T): CA 62.810 62.810 64.097 -1.287 RESID 41 (T): CB 69.221 69.221 69.080 0.141 RESID 41 (T): H 7.974 7.974 7.956 0.018 RESID 42 (G): N 108.122 108.122 108.325 -0.203 RESID 42 (G): CA 45.757 45.757 45.666 0.091 RESID 42 (G): H 7.582 7.582 7.397 0.185 RESID 43 (E): N 118.454 118.454 121.998 -3.544 RESID 43 (E): HA 4.120 4.120 3.902 0.218 RESID 43 (E): CA 58.357 58.357 58.438 -0.081 RESID 43 (E): CB 29.942 29.942 29.035 0.907 RESID 43 (E): H 8.009 8.009 7.922 0.087 RESID 44 (K): N 118.055 118.055 119.007 -0.952 RESID 44 (K): HA 4.281 4.281 3.870 0.411 RESID 44 (K): CA 54.120 54.120 57.596 -3.476 RESID 44 (K): CB 30.296 30.296 32.351 -2.055 RESID 44 (K): H 9.102 9.102 7.823 1.279 RESID 45 (G): N 105.305 105.305 105.587 -0.282 RESID 45 (G): CA 44.531 44.531 45.212 -0.681 RESID 45 (G): H 7.939 7.939 8.265 -0.326 RESID 46 (F): N 113.461 113.461 116.890 -3.429 RESID 46 (F): HA 4.624 4.624 4.674 -0.050 RESID 46 (F): CA 53.881 53.881 57.015 -3.134 RESID 46 (F): CB 39.468 39.468 38.955 0.513 RESID 46 (F): H 6.413 6.413 7.445 -1.032 RESID 47 (G): N 104.416 104.416 109.560 -5.144 RESID 47 (G): CA 45.458 45.458 44.760 0.698 RESID 47 (G): H 7.686 7.686 6.975 0.711 RESID 48 (Y): N 113.530 113.530 114.581 -1.051 RESID 48 (Y): HA 4.208 4.208 3.790 0.418 RESID 48 (Y): CA 57.039 57.039 55.306 1.733 RESID 48 (Y): CB 38.419 38.419 36.738 1.681 RESID 48 (Y): H 6.887 6.887 7.950 -1.063 RESID 49 (K): N 124.631 124.631 122.842 1.789 RESID 49 (K): HA 3.595 3.595 3.715 -0.120 RESID 49 (K): CA 60.882 60.882 57.518 3.364 RESID 49 (K): CB 31.168 31.168 32.122 -0.954 RESID 49 (K): H 8.474 8.474 7.108 1.366 RESID 50 (G): N 117.591 117.591 114.900 2.691 RESID 50 (G): CA 45.041 45.041 45.466 -0.425 RESID 50 (G): H 9.482 9.482 8.769 0.713 RESID 51 (S): N 116.156 116.156 114.608 1.548 RESID 51 (S): HA 4.658 4.658 4.548 0.110 RESID 51 (S): CA 58.682 58.682 57.611 1.071 RESID 51 (S): CB 64.607 64.607 65.364 -0.757 RESID 51 (S): H 8.397 8.397 7.730 0.667 RESID 52 (C): N 114.800 114.800 117.258 -2.458 RESID 52 (C): HA 5.895 5.895 5.084 0.811 RESID 52 (C): CA 55.965 55.965 57.955 -1.990 RESID 52 (C): CB 31.719 31.719 30.924 0.794 RESID 52 (C): H 9.858 9.858 8.187 1.671 RESID 53 (F): N 122.839 122.839 120.347 2.492 RESID 53 (F): HA 4.853 4.853 4.780 0.073 RESID 53 (F): CA 58.083 58.083 57.757 0.326 RESID 53 (F): CB 38.728 38.728 40.885 -2.157 RESID 53 (F): H 8.702 8.702 8.471 0.231 RESID 54 (H): N 119.944 119.944 121.986 -2.042 RESID 54 (H): HA 4.706 4.706 4.906 -0.200 RESID 54 (H): CA 56.985 56.985 56.066 0.919 RESID 54 (H): CB 31.344 31.344 31.052 0.291 RESID 54 (H): H 7.623 7.623 8.859 -1.236 RESID 55 (R): N 122.758 122.758 120.318 2.440 RESID 55 (R): HA 5.099 5.099 4.499 0.600 RESID 55 (R): CA 54.703 54.703 56.074 -1.371 RESID 55 (R): CB 33.771 33.771 30.520 3.252 RESID 55 (R): H 7.031 7.031 8.161 -1.130 RESID 56 (I): N 126.170 126.170 122.712 3.458 RESID 56 (I): HA 4.589 4.589 4.427 0.162 RESID 56 (I): CA 61.451 61.451 60.580 0.871 RESID 56 (I): CB 41.632 41.632 41.076 0.556 RESID 56 (I): H 9.166 9.166 8.267 0.899 RESID 57 (I): N 127.731 127.731 126.940 0.791 RESID 57 (I): HA 5.197 5.197 4.888 0.309 RESID 57 (I): CA 57.614 57.614 57.626 -0.012 RESID 57 (I): CB 40.015 40.015 39.657 0.358 RESID 57 (I): H 8.718 8.718 8.152 0.566 RESID 58 (P): HA 4.324 4.324 4.568 -0.244 RESID 58 (P): CA 62.949 62.949 63.196 -0.247 RESID 58 (P): CB 31.911 31.911 30.008 1.903 RESID 59 (G): N 113.877 113.877 110.540 3.337 RESID 59 (G): CA 45.178 45.178 45.825 -0.647 RESID 59 (G): H 9.679 9.679 8.492 1.187 RESID 60 (F): N 118.955 118.955 122.324 -3.369 RESID 60 (F): HA 5.093 5.093 4.894 0.199 RESID 60 (F): CA 56.745 56.745 58.283 -1.538 RESID 60 (F): CB 39.693 39.693 43.070 -3.377 RESID 60 (F): H 8.095 8.095 7.914 0.181 RESID 61 (M): N 110.963 110.963 111.309 -0.346 RESID 61 (M): HA 5.311 5.311 4.966 0.345 RESID 61 (M): CA 54.802 54.802 55.398 -0.596 RESID 61 (M): CB 34.892 34.892 34.215 0.677 RESID 61 (M): H 8.088 8.088 7.754 0.334 RESID 62 (C): N 114.627 114.627 119.071 -4.444 RESID 62 (C): HA 4.873 4.873 5.138 -0.265 RESID 62 (C): CA 57.335 57.335 56.350 0.985 RESID 62 (C): CB 60.060 60.060 30.470 29.590 RESID 62 (C): H 8.474 8.474 8.573 -0.099 RESID 63 (Q): N 126.463 126.463 118.237 8.226 RESID 63 (Q): HA 5.376 5.376 4.854 0.522 RESID 63 (Q): CA 54.524 54.524 55.646 -1.122 RESID 63 (Q): CB 30.400 30.400 32.421 -2.021 RESID 63 (Q): H 9.651 9.651 8.186 1.465 RESID 64 (G): N 110.531 110.531 108.968 1.563 RESID 64 (G): CA 44.400 44.400 43.639 0.761 RESID 64 (G): H 7.352 7.352 8.183 -0.831 RESID 65 (G): N 105.572 105.572 107.195 -1.623 RESID 65 (G): CA 46.425 46.425 44.663 1.762 RESID 65 (G): H 9.292 9.292 7.454 1.838 RESID 66 (D): N 123.656 123.656 120.328 3.328 RESID 66 (D): HA 4.290 4.290 4.702 -0.412 RESID 66 (D): CA 51.505 51.505 54.714 -3.209 RESID 66 (D): CB 38.702 38.702 41.345 -2.643 RESID 66 (D): H 9.910 9.910 8.684 1.226 RESID 67 (F): N 115.914 115.914 116.425 -0.511 RESID 67 (F): HA 4.597 4.597 5.068 -0.471 RESID 67 (F): CA 55.784 55.784 56.444 -0.660 RESID 67 (F): CB 39.357 39.357 38.683 0.674 RESID 67 (F): H 6.624 6.624 7.889 -1.265 RESID 68 (T): N 108.853 108.853 116.054 -7.201 RESID 68 (T): HA 4.638 4.638 3.906 0.732 RESID 68 (T): CA 61.621 61.621 64.990 -3.369 RESID 68 (T): CB 68.789 68.789 68.352 0.437 RESID 68 (T): H 7.320 7.320 7.989 -0.669 RESID 69 (R): N 121.780 121.780 116.959 4.821 RESID 69 (R): HA 4.362 4.362 3.896 0.466 RESID 69 (R): CA 55.028 55.028 56.586 -1.558 RESID 69 (R): CB 61.533 61.533 30.230 31.303 RESID 69 (R): H 8.655 8.655 7.960 0.695 RESID 70 (H): N 112.009 112.009 120.680 -8.671 RESID 70 (H): HA 4.398 4.398 4.166 0.232 RESID 70 (H): CA 57.135 57.135 58.259 -1.124 RESID 70 (H): CB 58.434 58.434 29.589 28.845 RESID 70 (H): H 6.838 6.838 8.454 -1.616 RESID 71 (N): N 112.340 112.340 116.716 -4.376 RESID 71 (N): HA 4.595 4.595 4.488 0.107 RESID 71 (N): CA 52.160 52.160 54.205 -2.045 RESID 71 (N): CB 38.707 38.707 38.786 -0.079 RESID 71 (N): H 7.519 7.519 8.238 -0.719 RESID 72 (G): N 110.239 110.239 106.268 3.971 RESID 72 (G): CA 44.573 44.573 45.115 -0.542 RESID 72 (G): H 9.619 9.619 7.893 1.726 RESID 73 (T): N 111.802 111.802 112.531 -0.729 RESID 73 (T): HA 4.487 4.487 4.596 -0.109 RESID 73 (T): CA 62.070 62.070 60.848 1.222 RESID 73 (T): CB 40.762 40.762 69.070 -28.308 RESID 73 (T): H 7.930 7.930 7.839 0.091 RESID 74 (G): N 113.668 113.668 109.264 4.404 RESID 74 (G): CA 44.908 44.908 44.279 0.629 RESID 74 (G): H 8.669 8.669 7.846 0.823 RESID 75 (G): N 108.813 108.813 110.051 -1.238 RESID 75 (G): CA 43.037 43.037 45.421 -2.384 RESID 75 (G): H 8.066 8.066 7.712 0.354 RESID 76 (K): N 115.526 115.526 122.412 -6.886 RESID 76 (K): HA 4.585 4.585 4.579 0.006 RESID 76 (K): CA 55.707 55.707 55.062 0.645 RESID 76 (K): CB 34.515 34.515 34.565 -0.050 RESID 76 (K): H 6.981 6.981 7.684 -0.703 RESID 77 (S): N 114.105 114.105 114.644 -0.539 RESID 77 (S): HA 5.185 5.185 4.478 0.707 RESID 77 (S): CA 56.816 56.816 59.119 -2.303 RESID 77 (S): CB 38.963 38.963 63.847 -24.884 RESID 78 (I): N 110.963 110.963 116.293 -5.330 RESID 78 (I): HA 4.170 4.170 4.175 -0.005 RESID 78 (I): CA 63.517 63.517 61.382 2.135 RESID 78 (I): CB 37.308 37.308 37.134 0.174 RESID 78 (I): H 8.557 8.557 7.836 0.721 RESID 79 (Y): N 120.472 120.472 119.009 1.463 RESID 79 (Y): HA 4.667 4.667 4.596 0.071 RESID 79 (Y): CA 56.147 56.147 58.598 -2.451 RESID 79 (Y): CB 38.725 38.725 39.742 -1.017 RESID 79 (Y): H 8.007 8.007 7.791 0.216 RESID 80 (G): N 106.402 106.402 106.583 -0.181 RESID 80 (G): CA 43.748 43.748 45.441 -1.693 RESID 80 (G): H 7.115 7.115 7.550 -0.435 RESID 81 (E): N 122.838 122.838 119.171 3.667 RESID 81 (E): HA 3.946 3.946 4.093 -0.147 RESID 81 (E): CA 60.138 60.138 58.873 1.265 RESID 81 (E): CB 30.108 30.108 29.959 0.149 RESID 81 (E): H 8.878 8.878 8.572 0.306 RESID 82 (K): HA 5.525 5.525 4.744 0.781 RESID 82 (K): CA 53.775 53.775 55.775 -2.000 RESID 82 (K): CB 36.311 36.311 33.801 2.510 RESID 82 (K): H 7.799 7.799 7.823 -0.024 RESID 83 (F): N 116.432 116.432 114.756 1.676 RESID 83 (F): HA 4.945 4.945 4.841 0.104 RESID 83 (F): CA 55.737 55.737 55.190 0.547 RESID 83 (F): CB 41.294 41.294 41.550 -0.256 RESID 83 (F): H 9.147 9.147 8.156 0.991 RESID 84 (E): N 119.352 119.352 119.038 0.314 RESID 84 (E): HA 3.802 3.802 4.037 -0.235 RESID 84 (E): CA 56.197 56.197 56.463 -0.266 RESID 84 (E): CB 29.105 29.105 30.074 -0.969 RESID 84 (E): H 9.252 9.252 8.435 0.817 RESID 85 (D): N 118.583 118.583 121.176 -2.593 RESID 85 (D): HA 4.226 4.226 4.553 -0.327 RESID 85 (D): CA 53.974 53.974 53.916 0.058 RESID 85 (D): CB 40.785 40.785 41.954 -1.169 RESID 85 (D): H 8.593 8.593 8.406 0.187 RESID 86 (E): N 131.488 131.488 119.749 11.739 RESID 86 (E): HA 3.795 3.795 4.213 -0.418 RESID 86 (E): CA 60.273 60.273 57.066 3.207 RESID 86 (E): CB 31.639 31.639 30.955 0.684 RESID 86 (E): H 9.461 9.461 8.691 0.770 RESID 87 (N): N 106.549 106.549 114.343 -7.794 RESID 87 (N): HA 4.130 4.130 4.004 0.126 RESID 87 (N): CA 52.589 52.589 51.834 0.755 RESID 87 (N): CB 39.349 39.349 39.307 0.042 RESID 87 (N): H 7.044 7.044 7.694 -0.650 RESID 88 (F): N 112.731 112.731 114.511 -1.780 RESID 88 (F): HA 5.927 5.927 4.936 0.991 RESID 88 (F): CA 55.688 55.688 56.298 -0.610 RESID 88 (F): CB 38.820 38.820 38.847 -0.027 RESID 88 (F): H 8.319 8.319 8.024 0.295 RESID 89 (I): N 119.556 119.556 120.474 -0.918 RESID 89 (I): HA 3.652 3.652 3.861 -0.209 RESID 89 (I): CA 64.887 64.887 63.605 1.282 RESID 89 (I): CB 38.939 38.939 37.697 1.242 RESID 89 (I): H 8.302 8.302 7.825 0.477 RESID 90 (L): N 116.951 116.951 120.538 -3.587 RESID 90 (L): HA 4.456 4.456 4.387 0.069 RESID 90 (L): CA 54.185 54.185 53.236 0.949 RESID 90 (L): CB 41.910 41.910 40.844 1.066 RESID 90 (L): H 7.746 7.746 7.826 -0.080 RESID 91 (K): N 118.722 118.722 121.687 -2.965 RESID 91 (K): HA 4.628 4.628 4.165 0.463 RESID 91 (K): CA 54.315 54.315 55.653 -1.338 RESID 91 (K): CB 34.550 34.550 33.803 0.747 RESID 91 (K): H 8.057 8.057 8.019 0.038 RESID 92 (H): N 122.221 122.221 120.390 1.831 RESID 92 (H): HA 4.342 4.342 4.324 0.018 RESID 92 (H): CA 56.756 56.756 56.955 -0.199 RESID 92 (H): CB 25.895 25.895 27.941 -2.046 RESID 92 (H): H 10.706 10.706 8.354 2.352 RESID 93 (T): N 110.178 110.178 114.121 -3.943 RESID 93 (T): HA 4.004 4.004 4.439 -0.435 RESID 93 (T): CA 63.018 63.018 60.719 2.299 RESID 93 (T): CB 69.341 69.341 69.368 -0.027 RESID 93 (T): H 7.261 7.261 7.755 -0.494 RESID 94 (G): N 106.990 106.990 109.385 -2.395 RESID 94 (G): CA 45.454 45.454 44.246 1.208 RESID 94 (G): H 7.489 7.489 7.408 0.081 RESID 95 (P): HA 3.804 3.804 4.449 -0.645 RESID 95 (P): CA 62.539 62.539 62.624 -0.085 RESID 95 (P): CB 61.952 61.952 32.526 29.426 RESID 96 (G): N 109.908 109.908 106.956 2.952 RESID 96 (G): CA 44.829 44.829 45.488 -0.659 RESID 96 (G): H 9.271 9.271 8.709 0.562 RESID 97 (I): N 121.176 121.176 120.371 0.805 RESID 97 (I): HA 4.115 4.115 4.356 -0.241 RESID 97 (I): CA 59.311 59.311 59.068 0.243 RESID 97 (I): CB 37.758 37.758 38.759 -1.001 RESID 97 (I): H 6.765 6.765 7.291 -0.526 RESID 98 (L): N 128.477 128.477 126.703 1.774 RESID 98 (L): HA 4.998 4.998 4.656 0.342 RESID 98 (L): CA 53.233 53.233 52.800 0.433 RESID 98 (L): CB 43.625 43.625 44.965 -1.340 RESID 98 (L): H 7.872 7.872 8.307 -0.435 RESID 99 (S): N 118.325 118.325 115.153 3.172 RESID 99 (S): HA 5.316 5.316 5.095 0.221 RESID 99 (S): CA 54.909 54.909 56.829 -1.920 RESID 99 (S): CB 65.380 65.380 65.780 -0.400 RESID 99 (S): H 8.285 8.285 7.474 0.811 RESID 100 (M): N 122.826 122.826 121.608 1.218 RESID 100 (M): HA 5.259 5.259 4.831 0.428 RESID 100 (M): CA 53.800 53.800 53.885 -0.085 RESID 100 (M): CB 30.960 30.960 33.044 -2.084 RESID 100 (M): H 8.544 8.544 8.342 0.202 RESID 101 (A): N 125.971 125.971 126.763 -0.792 RESID 101 (A): HA 4.276 4.276 4.276 -0.000 RESID 101 (A): CA 51.498 51.498 51.884 -0.386 RESID 101 (A): CB 19.403 19.403 20.966 -1.563 RESID 101 (A): H 7.999 7.999 8.678 -0.679 RESID 102 (N): N 113.207 113.207 121.173 -7.966 RESID 102 (N): HA 4.576 4.576 4.667 -0.091 RESID 102 (N): CA 53.841 53.841 54.545 -0.704 RESID 102 (N): CB 40.379 40.379 39.624 0.755 RESID 102 (N): H 8.097 8.097 8.793 -0.696 RESID 103 (A): N 123.056 123.056 120.665 2.391 RESID 103 (A): HA 4.785 4.785 4.772 0.013 RESID 103 (A): CA 50.154 50.154 52.313 -2.159 RESID 103 (A): CB 19.029 19.029 21.279 -2.250 RESID 103 (A): H 8.787 8.787 7.913 0.874 RESID 104 (G): N 108.942 108.942 107.608 1.334 RESID 104 (G): CA 43.409 43.409 45.236 -1.827 RESID 104 (G): H 8.111 8.111 7.936 0.175 RESID 105 (P): HA 4.327 4.327 4.373 -0.046 RESID 105 (P): CA 63.883 63.883 62.655 1.228 RESID 105 (P): CB 31.902 31.902 30.516 1.386 RESID 106 (N): N 118.866 118.866 122.753 -3.887 RESID 106 (N): HA 3.997 3.997 4.399 -0.402 RESID 106 (N): CA 54.103 54.103 54.585 -0.482 RESID 106 (N): CB 36.992 36.992 36.728 0.264 RESID 106 (N): H 8.866 8.866 9.075 -0.209 RESID 107 (T): N 109.971 109.971 106.361 3.610 RESID 107 (T): HA 4.434 4.434 4.541 -0.107 RESID 107 (T): CA 60.040 60.040 60.522 -0.482 RESID 107 (T): CB 39.196 39.196 70.718 -31.522 RESID 107 (T): H 10.165 10.165 7.404 2.761 RESID 108 (N): N 120.251 120.251 121.224 -0.973 RESID 108 (N): HA 4.215 4.215 4.353 -0.138 RESID 108 (N): CA 55.448 55.448 56.303 -0.855 RESID 108 (N): CB 39.600 39.600 38.257 1.343 RESID 108 (N): H 7.349 7.349 7.494 -0.145 RESID 109 (G): N 110.632 110.632 106.352 4.280 RESID 109 (G): CA 46.039 46.039 45.980 0.060 RESID 109 (G): H 9.188 9.188 8.628 0.560 RESID 110 (S): N 116.806 116.806 114.000 2.806 RESID 110 (S): HA 4.698 4.698 4.332 0.366 RESID 110 (S): CA 57.454 57.454 58.717 -1.263 RESID 110 (S): CB 65.964 65.964 62.875 3.089 RESID 110 (S): H 8.738 8.738 8.470 0.268 RESID 111 (Q): N 124.263 124.263 118.343 5.920 RESID 111 (Q): HA 5.168 5.168 4.491 0.677 RESID 111 (Q): CA 57.494 57.494 55.026 2.469 RESID 111 (Q): CB 31.632 31.632 30.561 1.071 RESID 111 (Q): H 8.388 8.388 8.018 0.370 RESID 112 (F): N 117.560 117.560 117.083 0.477 RESID 112 (F): HA 5.714 5.714 4.125 1.589 RESID 112 (F): CA 55.447 55.447 58.474 -3.027 RESID 112 (F): CB 43.000 43.000 37.894 5.106 RESID 112 (F): H 8.058 8.058 8.052 0.006 RESID 113 (F): N 116.199 116.199 121.384 -5.185 RESID 113 (F): HA 5.670 5.670 4.302 1.368 RESID 113 (F): CA 54.437 54.437 56.034 -1.597 RESID 113 (F): CB 42.617 42.617 41.378 1.239 RESID 113 (F): H 9.795 9.795 7.201 2.594 RESID 114 (I): N 118.391 118.391 124.045 -5.654 RESID 114 (I): HA 4.794 4.794 3.902 0.892 RESID 114 (I): CA 60.060 60.060 61.155 -1.095 RESID 114 (I): CB 40.162 40.162 39.745 0.417 RESID 114 (I): H 9.098 9.098 8.332 0.766 RESID 115 (C): N 125.271 125.271 128.317 -3.046 RESID 115 (C): HA 4.752 4.752 4.923 -0.171 RESID 115 (C): CA 60.672 60.672 57.308 3.364 RESID 115 (C): CB 58.569 58.569 27.224 31.345 RESID 115 (C): H 9.597 9.597 8.254 1.343 RESID 116 (T): N 115.478 115.478 119.165 -3.687 RESID 116 (T): HA 4.324 4.324 4.310 0.014 RESID 116 (T): CA 60.720 60.720 61.896 -1.176 RESID 116 (T): CB 66.502 66.502 68.896 -2.394 RESID 116 (T): H 8.947 8.947 8.139 0.808 RESID 117 (A): N 121.996 121.996 121.011 0.985 RESID 117 (A): HA 4.358 4.358 4.363 -0.005 RESID 117 (A): CA 50.511 50.511 51.520 -1.009 RESID 117 (A): CB 22.608 22.608 20.904 1.704 RESID 117 (A): H 7.602 7.602 7.095 0.507 RESID 118 (K): N 119.550 119.550 122.280 -2.730 RESID 118 (K): HA 3.779 3.779 4.013 -0.234 RESID 118 (K): CA 57.664 57.664 57.224 0.440 RESID 118 (K): CB 32.499 32.499 31.890 0.609 RESID 118 (K): H 8.690 8.690 8.473 0.217 RESID 119 (T): N 118.759 118.759 119.793 -1.034 RESID 119 (T): HA 3.623 3.623 2.120 1.503 RESID 119 (T): CA 57.088 57.088 58.618 -1.530 RESID 119 (T): H 7.328 7.328 7.968 -0.640 RESID 120 (E): N 124.407 124.407 122.762 1.645 RESID 120 (E): HA 4.120 4.120 4.026 0.094 RESID 120 (E): CA 59.072 59.072 58.809 0.263 RESID 120 (E): H 9.092 9.092 7.273 1.819 RESID 121 (W): N 117.495 117.495 119.063 -1.568 RESID 121 (W): HA 4.653 4.653 4.439 0.214 RESID 121 (W): CA 59.461 59.461 57.989 1.472 RESID 121 (W): CB 26.750 26.750 28.140 -1.390 RESID 121 (W): H 7.251 7.251 7.517 -0.266 RESID 122 (L): N 119.528 119.528 119.399 0.129 RESID 122 (L): HA 4.251 4.251 3.992 0.259 RESID 122 (L): CA 54.500 54.500 56.780 -2.280 RESID 122 (L): CB 38.899 38.899 41.605 -2.707 RESID 122 (L): H 7.019 7.019 6.840 0.179 RESID 123 (D): N 121.832 121.832 117.602 4.230 RESID 123 (D): HA 5.165 5.165 4.322 0.843 RESID 123 (D): CA 55.856 55.856 55.044 0.812 RESID 123 (D): CB 39.372 39.372 39.991 -0.619 RESID 123 (D): H 7.607 7.607 7.946 -0.339 RESID 124 (G): N 110.836 110.836 106.051 4.785 RESID 124 (G): CA 45.023 45.023 45.722 -0.699 RESID 124 (G): H 9.522 9.522 8.610 0.912 RESID 125 (K): N 115.016 115.016 116.967 -1.951 RESID 125 (K): HA 4.109 4.109 4.044 0.065 RESID 125 (K): CA 56.248 56.248 57.278 -1.030 RESID 125 (K): CB 35.389 35.389 32.826 2.563 RESID 125 (K): H 7.727 7.727 8.250 -0.523 RESID 126 (H): N 119.223 119.223 114.013 5.210 RESID 126 (H): HA 4.799 4.799 4.944 -0.145 RESID 126 (H): CA 54.559 54.559 54.724 -0.165 RESID 126 (H): H 7.571 7.571 7.588 -0.017 RESID 127 (V): N 124.730 124.730 121.263 3.467 RESID 127 (V): HA 4.258 4.258 4.367 -0.109 RESID 127 (V): CA 63.647 63.647 61.191 2.455 RESID 127 (V): CB 33.416 33.416 33.408 0.008 RESID 127 (V): H 8.474 8.474 8.669 -0.195 RESID 128 (V): N 132.814 132.814 127.940 4.874 RESID 128 (V): HA 4.150 4.150 4.639 -0.489 RESID 128 (V): CB 31.369 31.369 32.395 -1.026 RESID 128 (V): H 9.470 9.470 8.768 0.702 RESID 129 (F): N 117.478 117.478 120.646 -3.168 RESID 129 (F): HA 5.253 5.253 5.000 0.253 RESID 129 (F): CA 55.907 55.907 56.391 -0.484 RESID 129 (F): CB 42.456 42.456 39.713 2.743 RESID 129 (F): H 8.086 8.086 8.033 0.053 RESID 130 (G): N 110.497 110.497 107.689 2.808 RESID 130 (G): CA 46.394 46.394 45.388 1.006 RESID 130 (G): H 7.297 7.297 7.376 -0.079 RESID 131 (K): N 115.059 115.059 117.208 -2.149 RESID 131 (K): HA 5.207 5.207 4.642 0.565 RESID 131 (K): CA 54.795 54.795 55.723 -0.928 RESID 131 (K): CB 35.852 35.852 35.787 0.065 RESID 131 (K): H 8.353 8.353 8.357 -0.004 RESID 132 (V): N 123.802 123.802 125.639 -1.837 RESID 132 (V): HA 3.888 3.888 3.741 0.147 RESID 132 (V): CA 63.947 63.947 64.766 -0.819 RESID 132 (V): CB 32.547 32.547 30.615 1.932 RESID 132 (V): H 9.015 9.015 8.562 0.453 RESID 133 (K): N 131.324 131.324 128.205 3.119 RESID 133 (K): HA 4.424 4.424 4.119 0.305 RESID 133 (K): CA 56.659 56.659 57.008 -0.348 RESID 133 (K): CB 33.867 33.867 33.388 0.479 RESID 133 (K): H 9.469 9.469 8.758 0.711 RESID 134 (E): N 118.178 118.178 116.220 1.958 RESID 134 (E): HA 4.559 4.559 4.367 0.192 RESID 134 (E): CA 55.148 55.148 55.851 -0.703 RESID 134 (E): CB 32.736 32.736 32.354 0.382 RESID 134 (E): H 7.543 7.543 7.561 -0.018 RESID 135 (G): N 107.767 107.767 110.272 -2.505 RESID 135 (G): CA 45.867 45.867 45.130 0.737 RESID 135 (G): H 8.693 8.693 8.718 -0.025 RESID 136 (M): N 122.307 122.307 119.081 3.226 RESID 136 (M): HA 4.437 4.437 4.070 0.367 RESID 136 (M): CA 56.659 56.659 56.792 -0.133 RESID 136 (M): CB 30.025 30.025 31.936 -1.911 RESID 136 (M): H 8.790 8.790 8.515 0.275 RESID 137 (N): N 114.221 114.221 117.370 -3.149 RESID 137 (N): HA 4.450 4.450 4.441 0.009 RESID 137 (N): CA 55.926 55.926 55.756 0.170 RESID 137 (N): CB 35.817 35.817 37.453 -1.636 RESID 137 (N): H 8.849 8.849 8.562 0.287 RESID 138 (I): N 123.949 123.949 119.632 4.317 RESID 138 (I): HA 3.750 3.750 3.934 -0.184 RESID 138 (I): CA 61.331 61.331 63.607 -2.276 RESID 138 (I): CB 34.340 34.340 36.690 -2.350 RESID 138 (I): H 7.642 7.642 8.168 -0.526 RESID 139 (V): N 121.654 121.654 118.775 2.879 RESID 139 (V): HA 3.844 3.844 3.771 0.073 RESID 139 (V): CA 66.031 66.031 66.423 -0.392 RESID 139 (V): CB 30.976 30.976 30.908 0.068 RESID 139 (V): H 7.244 7.244 7.689 -0.445 RESID 140 (E): N 117.078 117.078 118.681 -1.603 RESID 140 (E): HA 4.043 4.043 4.077 -0.034 RESID 140 (E): CA 59.162 59.162 58.925 0.237 RESID 140 (E): CB 29.419 29.419 29.347 0.072 RESID 140 (E): H 8.291 8.291 7.572 0.719 RESID 141 (A): N 120.813 120.813 122.540 -1.727 RESID 141 (A): HA 4.061 4.061 4.130 -0.069 RESID 141 (A): CA 54.729 54.729 54.832 -0.103 RESID 141 (A): CB 18.016 18.016 18.484 -0.468 RESID 141 (A): H 7.495 7.495 7.601 -0.106 RESID 142 (M): N 117.301 117.301 117.728 -0.427 RESID 142 (M): HA 3.938 3.938 4.283 -0.345 RESID 142 (M): CA 59.610 59.610 59.318 0.292 RESID 142 (M): CB 33.678 33.678 32.432 1.246 RESID 142 (M): H 8.259 8.259 8.038 0.221 RESID 143 (E): N 116.052 116.052 118.047 -1.995 RESID 143 (E): HA 3.716 3.716 4.116 -0.400 RESID 143 (E): CA 59.182 59.182 59.194 -0.012 RESID 143 (E): CB 30.271 30.271 28.787 1.484 RESID 143 (E): H 7.832 7.832 7.963 -0.131 RESID 144 (R): N 114.357 114.357 119.069 -4.712 RESID 144 (R): HA 3.922 3.922 4.054 -0.132 RESID 144 (R): CA 57.542 57.542 57.908 -0.366 RESID 144 (R): CB 29.303 29.303 29.172 0.131 RESID 144 (R): H 7.034 7.034 7.318 -0.284 RESID 145 (F): N 115.146 115.146 116.390 -1.244 RESID 145 (F): HA 4.793 4.793 4.809 -0.016 RESID 145 (F): CA 57.614 57.614 56.946 0.668 RESID 145 (F): CB 38.913 38.913 39.382 -0.469 RESID 145 (F): H 7.624 7.624 8.128 -0.504 RESID 146 (G): N 104.498 104.498 107.156 -2.658 RESID 146 (G): CA 44.149 44.149 43.538 0.611 RESID 146 (G): H 7.514 7.514 7.406 0.108 RESID 147 (S): N 109.815 109.815 115.105 -5.290 RESID 147 (S): HA 4.755 4.755 4.766 -0.011 RESID 147 (S): CA 58.033 58.033 56.986 1.047 RESID 147 (S): H 8.190 8.190 8.545 -0.355 RESID 148 (R): N 119.789 119.789 124.373 -4.584 RESID 148 (R): HA 4.167 4.167 4.275 -0.108 RESID 148 (R): CA 59.491 59.491 56.907 2.584 RESID 148 (R): CB 29.662 29.662 27.827 1.835 RESID 148 (R): H 8.795 8.795 8.831 -0.036 RESID 149 (N): N 111.378 111.378 118.861 -7.483 RESID 149 (N): HA 4.834 4.834 4.676 0.158 RESID 149 (N): CA 52.120 52.120 53.523 -1.403 RESID 149 (N): CB 38.241 38.241 39.743 -1.502 RESID 149 (N): H 7.841 7.841 8.521 -0.680 RESID 150 (G): N 109.893 109.893 107.575 2.318 RESID 150 (G): CA 44.897 44.897 45.778 -0.881 RESID 150 (G): H 8.040 8.040 7.810 0.230 RESID 151 (K): N 119.608 119.608 121.389 -1.781 RESID 151 (K): HA 4.405 4.405 4.311 0.094 RESID 151 (K): CA 57.045 57.045 57.861 -0.816 RESID 151 (K): CB 32.269 32.269 32.761 -0.492 RESID 151 (K): H 7.525 7.525 8.034 -0.509 RESID 152 (T): N 116.317 116.317 108.419 7.898 RESID 152 (T): HA 5.532 5.532 4.598 0.934 RESID 152 (T): CA 59.953 59.953 60.165 -0.212 RESID 152 (T): CB 71.108 71.108 71.556 -0.448 RESID 152 (T): H 8.823 8.823 7.953 0.870 RESID 153 (S): N 116.804 116.804 115.838 0.966 RESID 153 (S): HA 4.456 4.456 4.629 -0.173 RESID 153 (S): CA 58.712 58.712 60.031 -1.319 RESID 153 (S): CB 63.477 63.477 63.910 -0.433 RESID 153 (S): H 9.412 9.412 9.082 0.330 RESID 154 (K): N 119.068 119.068 122.252 -3.184 RESID 154 (K): HA 4.532 4.532 4.304 0.228 RESID 154 (K): CA 54.400 54.400 56.158 -1.758 RESID 154 (K): CB 38.406 38.406 33.217 5.189 RESID 154 (K): H 7.527 7.527 8.105 -0.578 RESID 155 (K): N 121.541 121.541 121.011 0.530 RESID 155 (K): HA 4.313 4.313 4.575 -0.262 RESID 155 (K): CA 56.147 56.147 55.051 1.096 RESID 155 (K): CB 31.988 31.988 32.469 -0.481 RESID 155 (K): H 8.791 8.791 8.346 0.445 RESID 156 (I): N 133.980 133.980 130.129 3.851 RESID 156 (I): HA 5.093 5.093 5.013 0.080 RESID 156 (I): CA 59.264 59.264 60.795 -1.532 RESID 156 (I): CB 36.840 36.840 37.816 -0.976 RESID 156 (I): H 9.606 9.606 8.850 0.756 RESID 157 (T): N 116.977 116.977 121.426 -4.449 RESID 157 (T): HA 5.274 5.274 5.356 -0.082 RESID 157 (T): CA 59.475 59.475 59.633 -0.158 RESID 157 (T): CB 72.475 72.475 71.902 0.573 RESID 157 (T): H 9.233 9.233 8.511 0.722 RESID 158 (I): N 121.529 121.529 121.206 0.323 RESID 158 (I): HA 4.242 4.242 5.035 -0.793 RESID 158 (I): CA 60.868 60.868 59.981 0.887 RESID 158 (I): CB 36.790 36.790 39.015 -2.225 RESID 158 (I): H 8.580 8.580 8.020 0.560 RESID 159 (A): N 132.313 132.313 131.495 0.818 RESID 159 (A): HA 4.124 4.124 4.265 -0.141 RESID 159 (A): CA 54.073 54.073 53.569 0.504 RESID 159 (A): CB 19.013 19.013 19.780 -0.767 RESID 159 (A): H 8.873 8.873 8.750 0.123 RESID 160 (D): N 111.257 111.257 116.728 -5.471 RESID 160 (D): HA 4.890 4.890 4.754 0.136 RESID 160 (D): CA 52.639 52.639 53.516 -0.877 RESID 160 (D): CB 43.587 43.587 43.445 0.142 RESID 160 (D): H 8.066 8.066 7.844 0.222 RESID 161 (C): N 115.837 115.837 118.874 -3.037 RESID 161 (C): HA 4.544 4.544 4.214 0.330 RESID 161 (C): CA 55.148 55.148 55.675 -0.527 RESID 161 (C): CB 31.137 31.137 31.737 -0.600 RESID 161 (C): H 8.591 8.591 8.277 0.314 RESID 162 (G): N 103.888 103.888 108.229 -4.341 RESID 162 (G): CA 45.349 45.349 44.936 0.413 RESID 162 (G): H 6.844 6.844 7.453 -0.609 RESID 163 (Q): N 120.718 120.718 120.684 0.034 RESID 163 (Q): HA 5.069 5.069 4.386 0.683 RESID 163 (Q): CA 54.809 54.809 56.614 -1.806 RESID 163 (Q): CB 30.590 30.590 28.857 1.733 RESID 163 (Q): H 9.066 9.066 8.451 0.615 RESID 164 (L): N 125.816 125.816 126.872 -1.056 RESID 164 (L): HA 4.607 4.607 4.227 0.380 RESID 164 (L): CA 54.739 54.739 56.055 -1.316 RESID 164 (L): CB 43.362 43.362 41.793 1.569 RESID 164 (L): H 8.593 8.593 8.742 -0.149 N HA C CA CB H RESID 3 (N): 2.088 -0.035 ----- 0.550 -2.769 0.019 RESID 4 (P): ----- 0.238 ----- -0.111 0.531 ----- RESID 5 (T): -2.292 0.743 ----- -0.607 -30.477 0.600 RESID 6 (V): -2.324 0.150 ----- -0.077 0.443 0.401 RESID 7 (F): 0.462 0.389 ----- 0.423 0.548 1.259 RESID 8 (F): -0.511 1.045 ----- -4.069 1.345 1.227 RESID 9 (D): -1.008 0.873 ----- -0.485 -0.068 0.885 RESID 10 (I): -1.436 0.665 ----- -2.942 0.380 0.768 RESID 11 (A): 1.941 0.237 ----- 0.301 29.273 0.519 RESID 12 (V): -2.584 -0.200 ----- -0.060 0.830 0.131 RESID 13 (D): 2.311 0.041 ----- 0.202 -0.335 1.073 RESID 14 (G): -2.472 ----- ----- 0.132 ----- -0.037 RESID 15 (E): -0.903 0.151 ----- -0.155 0.072 0.388 RESID 16 (P): ----- -0.430 ----- 1.558 29.724 ----- RESID 17 (L): 1.967 0.610 ----- -1.336 1.644 0.414 RESID 18 (G): -2.390 ----- ----- -0.096 ----- -0.154 RESID 19 (R): -0.823 0.746 ----- -0.314 0.121 0.004 RESID 20 (V): 2.181 -0.222 ----- -1.138 1.470 0.549 RESID 21 (S): -0.657 0.079 ----- -0.164 -29.059 0.887 RESID 22 (F): 0.916 0.056 ----- -1.495 -0.847 0.111 RESID 23 (E): -1.052 0.244 ----- -0.247 1.410 -0.255 RESID 24 (L): -5.516 0.168 ----- -2.885 0.152 0.343 RESID 25 (F): 2.036 0.233 ----- -2.437 -0.929 0.303 RESID 26 (A): 3.233 -0.576 ----- -0.202 0.135 0.500 RESID 27 (D): -3.403 -0.324 ----- -0.962 -2.054 0.743 RESID 28 (K): -0.115 0.079 ----- -0.547 1.074 -0.528 RESID 29 (V): -1.844 -0.609 ----- -0.232 1.060 0.128 RESID 30 (P): ----- 0.044 ----- 0.206 -0.866 ----- RESID 31 (K): 5.913 -0.076 ----- 1.443 0.675 2.120 RESID 32 (T): 9.487 -0.160 ----- -27.914 -30.038 2.774 RESID 33 (A): 0.204 -0.098 ----- 0.356 0.145 0.829 RESID 34 (E): -1.395 0.644 ----- -1.903 28.434 -0.484 RESID 35 (N): -2.626 -0.354 ----- 0.153 0.956 -0.880 RESID 36 (F): -2.862 -0.208 ----- 0.072 0.869 -0.780 RESID 37 (R): 0.824 -0.374 ----- 1.440 0.115 -0.034 RESID 38 (A): -2.860 -0.128 ----- -0.534 -0.015 0.698 RESID 39 (L): 1.395 0.015 ----- -0.331 -0.709 0.228 RESID 40 (S): 4.019 0.641 ----- 0.337 -0.085 -0.418 RESID 41 (T): -2.318 0.193 ----- -1.287 0.141 0.018 RESID 42 (G): -0.203 ----- ----- 0.091 ----- 0.185 RESID 43 (E): -3.544 0.218 ----- -0.081 0.907 0.087 RESID 44 (K): -0.952 0.411 ----- -3.476 -2.055 1.279 RESID 45 (G): -0.282 ----- ----- -0.681 ----- -0.326 RESID 46 (F): -3.429 -0.050 ----- -3.134 0.513 -1.032 RESID 47 (G): -5.144 ----- ----- 0.698 ----- 0.711 RESID 48 (Y): -1.051 0.418 ----- 1.733 1.681 -1.063 RESID 49 (K): 1.789 -0.120 ----- 3.364 -0.954 1.366 RESID 50 (G): 2.691 ----- ----- -0.425 ----- 0.713 RESID 51 (S): 1.548 0.110 ----- 1.071 -0.757 0.667 RESID 52 (C): -2.458 0.811 ----- -1.990 0.794 1.671 RESID 53 (F): 2.492 0.073 ----- 0.326 -2.157 0.231 RESID 54 (H): -2.042 -0.200 ----- 0.919 0.291 -1.236 RESID 55 (R): 2.440 0.600 ----- -1.371 3.252 -1.130 RESID 56 (I): 3.458 0.162 ----- 0.871 0.556 0.899 RESID 57 (I): 0.791 0.309 ----- -0.012 0.358 0.566 RESID 58 (P): ----- -0.244 ----- -0.247 1.903 ----- RESID 59 (G): 3.337 ----- ----- -0.647 ----- 1.187 RESID 60 (F): -3.369 0.199 ----- -1.538 -3.377 0.181 RESID 61 (M): -0.346 0.345 ----- -0.596 0.677 0.334 RESID 62 (C): -4.444 -0.265 ----- 0.985 29.590 -0.099 RESID 63 (Q): 8.226 0.522 ----- -1.122 -2.021 1.465 RESID 64 (G): 1.563 ----- ----- 0.761 ----- -0.831 RESID 65 (G): -1.623 ----- ----- 1.762 ----- 1.838 RESID 66 (D): 3.328 -0.412 ----- -3.209 -2.643 1.226 RESID 67 (F): -0.511 -0.471 ----- -0.660 0.674 -1.265 RESID 68 (T): -7.201 0.732 ----- -3.369 0.437 -0.669 RESID 69 (R): 4.821 0.466 ----- -1.558 31.303 0.695 RESID 70 (H): -8.671 0.232 ----- -1.124 28.845 -1.616 RESID 71 (N): -4.376 0.107 ----- -2.045 -0.079 -0.719 RESID 72 (G): 3.971 ----- ----- -0.542 ----- 1.726 RESID 73 (T): -0.729 -0.109 ----- 1.222 -28.308 0.091 RESID 74 (G): 4.404 ----- ----- 0.629 ----- 0.823 RESID 75 (G): -1.238 ----- ----- -2.384 ----- 0.354 RESID 76 (K): -6.886 0.006 ----- 0.645 -0.050 -0.703 RESID 77 (S): -0.539 0.707 ----- -2.303 -24.884 ----- RESID 78 (I): -5.330 -0.005 ----- 2.135 0.174 0.721 RESID 79 (Y): 1.463 0.071 ----- -2.451 -1.017 0.216 RESID 80 (G): -0.181 ----- ----- -1.693 ----- -0.435 RESID 81 (E): 3.667 -0.147 ----- 1.265 0.149 0.306 RESID 82 (K): ----- 0.781 ----- -2.000 2.510 -0.024 RESID 83 (F): 1.676 0.104 ----- 0.547 -0.256 0.991 RESID 84 (E): 0.314 -0.235 ----- -0.266 -0.969 0.817 RESID 85 (D): -2.593 -0.327 ----- 0.058 -1.169 0.187 RESID 86 (E): 11.739 -0.418 ----- 3.207 0.684 0.770 RESID 87 (N): -7.794 0.126 ----- 0.755 0.042 -0.650 RESID 88 (F): -1.780 0.991 ----- -0.610 -0.027 0.295 RESID 89 (I): -0.918 -0.209 ----- 1.282 1.242 0.477 RESID 90 (L): -3.587 0.069 ----- 0.949 1.066 -0.080 RESID 91 (K): -2.965 0.463 ----- -1.338 0.747 0.038 RESID 92 (H): 1.831 0.018 ----- -0.199 -2.046 2.352 RESID 93 (T): -3.943 -0.435 ----- 2.299 -0.027 -0.494 RESID 94 (G): -2.395 ----- ----- 1.208 ----- 0.081 RESID 95 (P): ----- -0.645 ----- -0.085 29.426 ----- RESID 96 (G): 2.952 ----- ----- -0.659 ----- 0.562 RESID 97 (I): 0.805 -0.241 ----- 0.243 -1.001 -0.526 RESID 98 (L): 1.774 0.342 ----- 0.433 -1.340 -0.435 RESID 99 (S): 3.172 0.221 ----- -1.920 -0.400 0.811 RESID 100 (M): 1.218 0.428 ----- -0.085 -2.084 0.202 RESID 101 (A): -0.792 -0.000 ----- -0.386 -1.563 -0.679 RESID 102 (N): -7.966 -0.091 ----- -0.704 0.755 -0.696 RESID 103 (A): 2.391 0.013 ----- -2.159 -2.250 0.874 RESID 104 (G): 1.334 ----- ----- -1.827 ----- 0.175 RESID 105 (P): ----- -0.046 ----- 1.228 1.386 ----- RESID 106 (N): -3.887 -0.402 ----- -0.482 0.264 -0.209 RESID 107 (T): 3.610 -0.107 ----- -0.482 -31.522 2.761 RESID 108 (N): -0.973 -0.138 ----- -0.855 1.343 -0.145 RESID 109 (G): 4.280 ----- ----- 0.060 ----- 0.560 RESID 110 (S): 2.806 0.366 ----- -1.263 3.089 0.268 RESID 111 (Q): 5.920 0.677 ----- 2.469 1.071 0.370 RESID 112 (F): 0.477 1.589 ----- -3.027 5.106 0.006 RESID 113 (F): -5.185 1.368 ----- -1.597 1.239 2.594 RESID 114 (I): -5.654 0.892 ----- -1.095 0.417 0.766 RESID 115 (C): -3.046 -0.171 ----- 3.364 31.345 1.343 RESID 116 (T): -3.687 0.014 ----- -1.176 -2.394 0.808 RESID 117 (A): 0.985 -0.005 ----- -1.009 1.704 0.507 RESID 118 (K): -2.730 -0.234 ----- 0.440 0.609 0.217 RESID 119 (T): -1.034 1.503 ----- -1.530 ----- -0.640 RESID 120 (E): 1.645 0.094 ----- 0.263 ----- 1.819 RESID 121 (W): -1.568 0.214 ----- 1.472 -1.390 -0.266 RESID 122 (L): 0.129 0.259 ----- -2.280 -2.707 0.179 RESID 123 (D): 4.230 0.843 ----- 0.812 -0.619 -0.339 RESID 124 (G): 4.785 ----- ----- -0.699 ----- 0.912 RESID 125 (K): -1.951 0.065 ----- -1.030 2.563 -0.523 RESID 126 (H): 5.210 -0.145 ----- -0.165 ----- -0.017 RESID 127 (V): 3.467 -0.109 ----- 2.455 0.008 -0.195 RESID 128 (V): 4.874 -0.489 ----- ----- -1.026 0.702 RESID 129 (F): -3.168 0.253 ----- -0.484 2.743 0.053 RESID 130 (G): 2.808 ----- ----- 1.006 ----- -0.079 RESID 131 (K): -2.149 0.565 ----- -0.928 0.065 -0.004 RESID 132 (V): -1.837 0.147 ----- -0.819 1.932 0.453 RESID 133 (K): 3.119 0.305 ----- -0.348 0.479 0.711 RESID 134 (E): 1.958 0.192 ----- -0.703 0.382 -0.018 RESID 135 (G): -2.505 ----- ----- 0.737 ----- -0.025 RESID 136 (M): 3.226 0.367 ----- -0.133 -1.911 0.275 RESID 137 (N): -3.149 0.009 ----- 0.170 -1.636 0.287 RESID 138 (I): 4.317 -0.184 ----- -2.276 -2.350 -0.526 RESID 139 (V): 2.879 0.073 ----- -0.392 0.068 -0.445 RESID 140 (E): -1.603 -0.034 ----- 0.237 0.072 0.719 RESID 141 (A): -1.727 -0.069 ----- -0.103 -0.468 -0.106 RESID 142 (M): -0.427 -0.345 ----- 0.292 1.246 0.221 RESID 143 (E): -1.995 -0.400 ----- -0.012 1.484 -0.131 RESID 144 (R): -4.712 -0.132 ----- -0.366 0.131 -0.284 RESID 145 (F): -1.244 -0.016 ----- 0.668 -0.469 -0.504 RESID 146 (G): -2.658 ----- ----- 0.611 ----- 0.108 RESID 147 (S): -5.290 -0.011 ----- 1.047 ----- -0.355 RESID 148 (R): -4.584 -0.108 ----- 2.584 1.835 -0.036 RESID 149 (N): -7.483 0.158 ----- -1.403 -1.502 -0.680 RESID 150 (G): 2.318 ----- ----- -0.881 ----- 0.230 RESID 151 (K): -1.781 0.094 ----- -0.816 -0.492 -0.509 RESID 152 (T): 7.898 0.934 ----- -0.212 -0.448 0.870 RESID 153 (S): 0.966 -0.173 ----- -1.319 -0.433 0.330 RESID 154 (K): -3.184 0.228 ----- -1.758 5.189 -0.578 RESID 155 (K): 0.530 -0.262 ----- 1.096 -0.481 0.445 RESID 156 (I): 3.851 0.080 ----- -1.532 -0.976 0.756 RESID 157 (T): -4.449 -0.082 ----- -0.158 0.573 0.722 RESID 158 (I): 0.323 -0.793 ----- 0.887 -2.225 0.560 RESID 159 (A): 0.818 -0.141 ----- 0.504 -0.767 0.123 RESID 160 (D): -5.471 0.136 ----- -0.877 0.142 0.222 RESID 161 (C): -3.037 0.330 ----- -0.527 -0.600 0.314 RESID 162 (G): -4.341 ----- ----- 0.413 ----- -0.609 RESID 163 (Q): 0.034 0.683 ----- -1.806 1.733 0.615 RESID 164 (L): -1.056 0.380 ----- -1.316 1.569 -0.149 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 155 Average Difference: 0.275 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 186 Average Difference: -0.115 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 162 Average Difference: 0.488 +/- 2.552 ppm DATA CS_STAT_INFO CB RMS: 9.562 ppm Count: 136 Average Difference: -0.549 +/- 9.581 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 155 Average Difference: -0.273 +/- 0.764 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.329 -0.153 RESID 2 (V): CA 61.492 61.492 62.282 -0.790 RESID 2 (V): CB 33.126 33.126 33.322 -0.196 RESID 3 (N): N 126.515 126.515 125.301 1.214 RESID 3 (N): HA 5.137 5.137 5.162 -0.025 RESID 3 (N): CA 51.008 51.008 51.110 -0.102 RESID 3 (N): CB 37.799 37.799 39.592 -1.793 RESID 3 (N): H 8.600 8.600 8.408 0.192 RESID 4 (P): HA 4.753 4.753 4.409 0.344 RESID 4 (P): CA 62.669 62.669 62.706 -0.037 RESID 4 (P): CB 33.138 33.138 32.586 0.552 RESID 5 (T): N 114.826 114.826 116.689 -1.863 RESID 5 (T): HA 5.716 5.716 4.678 1.038 RESID 5 (T): CA 60.698 60.698 61.543 -0.845 RESID 5 (T): CB 41.142 41.142 72.036 -30.894 RESID 5 (T): H 8.771 8.771 8.222 0.549 RESID 6 (V): N 120.113 120.113 123.441 -3.328 RESID 6 (V): HA 5.339 5.339 5.397 -0.058 RESID 6 (V): CA 58.797 58.797 59.479 -0.682 RESID 6 (V): CB 36.135 36.135 35.230 0.905 RESID 6 (V): H 8.741 8.741 8.170 0.571 RESID 7 (F): N 118.968 118.968 123.071 -4.103 RESID 7 (F): HA 5.895 5.895 5.083 0.812 RESID 7 (F): CA 55.688 55.688 54.970 0.718 RESID 7 (F): CB 43.043 43.043 41.495 1.548 RESID 7 (F): H 8.954 8.954 8.124 0.830 RESID 8 (F): N 116.774 116.774 119.557 -2.783 RESID 8 (F): HA 5.317 5.317 4.678 0.639 RESID 8 (F): CA 53.423 53.423 57.526 -4.103 RESID 8 (F): CB 42.870 42.870 41.733 1.137 RESID 8 (F): H 9.540 9.540 8.495 1.045 RESID 9 (D): N 123.959 123.959 124.431 -0.472 RESID 9 (D): HA 5.533 5.533 4.651 0.882 RESID 9 (D): CA 54.765 54.765 55.335 -0.570 RESID 9 (D): CB 41.313 41.313 41.417 -0.104 RESID 9 (D): H 9.266 9.266 9.043 0.223 RESID 10 (I): N 124.122 124.122 125.859 -1.737 RESID 10 (I): HA 5.172 5.172 4.665 0.507 RESID 10 (I): CA 58.159 58.159 59.753 -1.594 RESID 10 (I): CB 37.703 37.703 37.220 0.483 RESID 10 (I): H 9.030 9.030 7.807 1.223 RESID 11 (A): N 132.244 132.244 130.976 1.268 RESID 11 (A): HA 5.165 5.165 5.012 0.153 RESID 11 (A): CA 50.664 50.664 49.902 0.762 RESID 11 (A): CB 52.561 52.561 22.757 29.804 RESID 11 (A): H 9.603 9.603 9.313 0.290 RESID 12 (V): N 118.199 118.199 121.192 -2.993 RESID 12 (V): HA 4.511 4.511 4.621 -0.110 RESID 12 (V): CA 60.426 60.426 61.314 -0.888 RESID 12 (V): CB 33.181 33.181 32.928 0.253 RESID 12 (V): H 8.943 8.943 8.711 0.232 RESID 13 (D): N 130.748 130.748 128.479 2.269 RESID 13 (D): HA 4.320 4.320 4.316 0.004 RESID 13 (D): CA 55.826 55.826 55.412 0.414 RESID 13 (D): CB 39.835 39.835 39.990 -0.155 RESID 13 (D): H 9.846 9.846 9.101 0.745 RESID 14 (G): N 101.493 101.493 102.802 -1.309 RESID 14 (G): CA 45.082 45.082 44.983 0.100 RESID 14 (G): H 8.558 8.558 8.684 -0.126 RESID 15 (E): N 123.014 123.014 123.549 -0.535 RESID 15 (E): HA 4.836 4.836 4.698 0.138 RESID 15 (E): CA 52.753 52.753 52.792 -0.039 RESID 15 (E): CB 30.236 30.236 30.229 0.007 RESID 15 (E): H 8.046 8.046 7.645 0.401 RESID 16 (P): HA 4.176 4.176 4.567 -0.391 RESID 16 (P): CA 64.546 64.546 63.025 1.521 RESID 16 (P): CB 62.111 62.111 32.428 29.683 RESID 17 (L): N 125.784 125.784 123.867 1.917 RESID 17 (L): HA 4.687 4.687 4.132 0.555 RESID 17 (L): CA 55.348 55.348 56.658 -1.310 RESID 17 (L): CB 44.157 44.157 42.499 1.657 RESID 17 (L): H 9.189 9.189 8.854 0.335 RESID 18 (G): N 102.200 102.200 103.691 -1.491 RESID 18 (G): CA 44.969 44.969 44.568 0.401 RESID 18 (G): H 7.256 7.256 7.449 -0.193 RESID 19 (R): N 120.995 120.995 123.561 -2.566 RESID 19 (R): HA 5.622 5.622 4.702 0.920 RESID 19 (R): CA 55.015 55.015 55.011 0.004 RESID 19 (R): CB 33.340 33.340 32.637 0.703 RESID 19 (R): H 8.320 8.320 8.325 -0.005 RESID 20 (V): N 126.616 126.616 124.648 1.968 RESID 20 (V): HA 4.603 4.603 4.828 -0.225 RESID 20 (V): CA 59.941 59.941 61.508 -1.567 RESID 20 (V): CB 34.883 34.883 33.645 1.238 RESID 20 (V): H 9.364 9.364 8.597 0.767 RESID 21 (S): N 120.061 120.061 120.159 -0.098 RESID 21 (S): HA 5.515 5.515 5.042 0.473 RESID 21 (S): CA 55.317 55.317 55.534 -0.217 RESID 21 (S): CB 36.773 36.773 66.258 -29.485 RESID 21 (S): H 8.768 8.768 7.911 0.857 RESID 22 (F): N 118.878 118.878 118.191 0.687 RESID 22 (F): HA 5.237 5.237 5.207 0.030 RESID 22 (F): CA 55.688 55.688 56.889 -1.201 RESID 22 (F): CB 42.574 42.574 42.475 0.099 RESID 22 (F): H 9.508 9.508 8.849 0.659 RESID 23 (E): N 122.926 122.926 124.143 -1.217 RESID 23 (E): HA 4.749 4.749 4.472 0.277 RESID 23 (E): CA 54.949 54.949 55.315 -0.366 RESID 23 (E): CB 31.629 31.629 30.102 1.527 RESID 23 (E): H 8.740 8.740 9.056 -0.316 RESID 24 (L): N 122.262 122.262 127.983 -5.721 RESID 24 (L): HA 4.697 4.697 4.608 0.089 RESID 24 (L): CA 51.551 51.551 54.306 -2.755 RESID 24 (L): CB 43.120 43.120 42.661 0.459 RESID 24 (L): H 8.185 8.185 8.050 0.135 RESID 25 (F): N 124.423 124.423 124.872 -0.449 RESID 25 (F): HA 5.108 5.108 4.522 0.586 RESID 25 (F): CA 54.290 54.290 57.732 -3.442 RESID 25 (F): CB 35.961 35.961 36.571 -0.610 RESID 25 (F): H 8.815 8.815 9.366 -0.551 RESID 26 (A): N 128.683 128.683 124.828 3.855 RESID 26 (A): HA 3.771 3.771 4.288 -0.517 RESID 26 (A): CA 54.286 54.286 54.597 -0.311 RESID 26 (A): CB 18.625 18.625 18.564 0.061 RESID 26 (A): H 8.433 8.433 8.044 0.389 RESID 27 (D): N 114.069 114.069 117.136 -3.067 RESID 27 (D): HA 4.243 4.243 4.536 -0.293 RESID 27 (D): CA 55.328 55.328 56.489 -1.161 RESID 27 (D): CB 38.855 38.855 40.900 -2.045 RESID 27 (D): H 9.052 9.052 8.571 0.481 RESID 28 (K): N 117.763 117.763 117.097 0.666 RESID 28 (K): HA 4.571 4.571 4.511 0.060 RESID 28 (K): CA 56.232 56.232 56.829 -0.597 RESID 28 (K): CB 35.922 35.922 34.614 1.308 RESID 28 (K): H 7.545 7.545 7.874 -0.329 RESID 29 (V): N 114.212 114.212 114.935 -0.723 RESID 29 (V): HA 4.451 4.451 4.713 -0.262 RESID 29 (V): CA 58.089 58.089 58.921 -0.832 RESID 29 (V): CB 31.745 31.745 31.463 0.282 RESID 29 (V): H 8.368 8.368 8.254 0.114 RESID 30 (P): HA 4.395 4.395 4.388 0.007 RESID 30 (P): CA 66.083 66.083 65.418 0.665 RESID 30 (P): CB 31.304 31.304 31.917 -0.613 RESID 31 (K): N 123.500 123.500 118.560 4.940 RESID 31 (K): HA 4.007 4.007 3.957 0.050 RESID 31 (K): CA 60.356 60.356 59.157 1.199 RESID 31 (K): CB 32.279 32.279 31.351 0.928 RESID 31 (K): H 10.663 10.663 8.574 2.089 RESID 32 (T): N 123.707 123.707 111.839 11.868 RESID 32 (T): HA 3.988 3.988 4.130 -0.142 RESID 32 (T): CA 37.678 37.678 65.481 -27.803 RESID 32 (T): CB 38.883 38.883 68.748 -29.865 RESID 32 (T): H 10.283 10.283 7.530 2.753 RESID 33 (A): N 125.366 125.366 124.847 0.519 RESID 33 (A): HA 4.037 4.037 4.300 -0.263 RESID 33 (A): CA 55.867 55.867 55.406 0.461 RESID 33 (A): CB 18.235 18.235 18.352 -0.117 RESID 33 (A): H 9.281 9.281 8.446 0.835 RESID 34 (E): N 117.040 117.040 118.119 -1.079 RESID 34 (E): HA 4.509 4.509 3.972 0.537 RESID 34 (E): CA 57.886 57.886 59.720 -1.834 RESID 34 (E): CB 57.903 57.903 29.483 28.420 RESID 34 (E): H 8.027 8.027 8.532 -0.505 RESID 35 (N): N 115.398 115.398 118.288 -2.890 RESID 35 (N): HA 4.054 4.054 4.447 -0.393 RESID 35 (N): CA 56.631 56.631 56.677 -0.046 RESID 35 (N): CB 39.465 39.465 38.502 0.963 RESID 35 (N): H 7.139 7.139 7.587 -0.448 RESID 36 (F): N 117.607 117.607 120.405 -2.798 RESID 36 (F): HA 4.109 4.109 4.262 -0.153 RESID 36 (F): CA 61.391 61.391 60.613 0.778 RESID 36 (F): CB 40.013 40.013 39.136 0.877 RESID 36 (F): H 7.012 7.012 7.693 -0.681 RESID 37 (R): N 120.804 120.804 120.148 0.656 RESID 37 (R): HA 3.632 3.632 3.962 -0.330 RESID 37 (R): CA 60.381 60.381 59.632 0.749 RESID 37 (R): CB 29.860 29.860 30.320 -0.460 RESID 37 (R): H 8.935 8.935 8.865 0.070 RESID 38 (A): N 118.869 118.869 122.717 -3.848 RESID 38 (A): HA 4.069 4.069 4.117 -0.048 RESID 38 (A): CA 54.340 54.340 55.018 -0.678 RESID 38 (A): CB 18.235 18.235 18.329 -0.094 RESID 38 (A): H 8.687 8.687 8.290 0.397 RESID 39 (L): N 120.488 120.488 118.230 2.258 RESID 39 (L): HA 3.744 3.744 3.908 -0.164 RESID 39 (L): CA 57.115 57.115 57.236 -0.121 RESID 39 (L): CB 41.026 41.026 41.995 -0.969 RESID 39 (L): H 8.173 8.173 7.996 0.177 RESID 40 (S): N 118.952 118.952 114.926 4.026 RESID 40 (S): HA 4.444 4.444 3.837 0.608 RESID 40 (S): CA 62.334 62.334 61.416 0.918 RESID 40 (S): CB 62.884 62.884 62.823 0.061 RESID 40 (S): H 7.900 7.900 8.139 -0.239 RESID 41 (T): N 108.208 108.208 113.016 -4.808 RESID 41 (T): HA 4.288 4.288 4.055 0.233 RESID 41 (T): CA 62.810 62.810 64.353 -1.544 RESID 41 (T): CB 69.221 69.221 68.816 0.405 RESID 41 (T): H 7.974 7.974 8.285 -0.311 RESID 42 (G): N 108.122 108.122 107.617 0.505 RESID 42 (G): CA 45.757 45.757 45.197 0.560 RESID 42 (G): H 7.582 7.582 8.119 -0.537 RESID 43 (E): N 118.454 118.454 122.164 -3.710 RESID 43 (E): HA 4.120 4.120 4.002 0.118 RESID 43 (E): CA 58.357 58.357 58.732 -0.375 RESID 43 (E): CB 29.942 29.942 29.135 0.807 RESID 43 (E): H 8.009 8.009 7.783 0.226 RESID 44 (K): N 118.055 118.055 119.214 -1.159 RESID 44 (K): HA 4.281 4.281 4.154 0.127 RESID 44 (K): CA 54.120 54.120 56.939 -2.819 RESID 44 (K): CB 30.296 30.296 32.878 -2.582 RESID 44 (K): H 9.102 9.102 7.628 1.474 RESID 45 (G): N 105.305 105.305 105.875 -0.570 RESID 45 (G): CA 44.531 44.531 45.256 -0.725 RESID 45 (G): H 7.939 7.939 8.194 -0.255 RESID 46 (F): N 113.461 113.461 115.796 -2.335 RESID 46 (F): HA 4.624 4.624 4.875 -0.251 RESID 46 (F): CA 53.881 53.881 55.922 -2.041 RESID 46 (F): CB 39.468 39.468 39.248 0.219 RESID 46 (F): H 6.413 6.413 7.407 -0.994 RESID 47 (G): N 104.416 104.416 107.019 -2.603 RESID 47 (G): CA 45.458 45.458 44.951 0.507 RESID 47 (G): H 7.686 7.686 8.518 -0.832 RESID 48 (Y): N 113.530 113.530 121.270 -7.740 RESID 48 (Y): HA 4.208 4.208 4.223 -0.015 RESID 48 (Y): CA 57.039 57.039 56.997 0.042 RESID 48 (Y): CB 38.419 38.419 38.552 -0.133 RESID 48 (Y): H 6.887 6.887 8.283 -1.396 RESID 49 (K): N 124.631 124.631 121.520 3.111 RESID 49 (K): HA 3.595 3.595 4.297 -0.702 RESID 49 (K): CA 60.882 60.882 56.613 4.269 RESID 49 (K): CB 31.168 31.168 31.649 -0.481 RESID 49 (K): H 8.474 8.474 7.789 0.685 RESID 50 (G): N 117.591 117.591 112.624 4.967 RESID 50 (G): CA 45.041 45.041 44.747 0.294 RESID 50 (G): H 9.482 9.482 7.993 1.489 RESID 51 (S): N 116.156 116.156 115.596 0.560 RESID 51 (S): HA 4.658 4.658 4.588 0.070 RESID 51 (S): CA 58.682 58.682 58.789 -0.107 RESID 51 (S): CB 64.607 64.607 64.328 0.279 RESID 51 (S): H 8.397 8.397 8.142 0.255 RESID 52 (C): N 114.800 114.800 117.003 -2.203 RESID 52 (C): HA 5.895 5.895 4.764 1.131 RESID 52 (C): CA 55.965 55.965 57.175 -1.210 RESID 52 (C): CB 31.719 31.719 31.816 -0.097 RESID 52 (C): H 9.858 9.858 8.130 1.728 RESID 53 (F): N 122.839 122.839 116.945 5.894 RESID 53 (F): HA 4.853 4.853 4.810 0.043 RESID 53 (F): CA 58.083 58.083 56.932 1.151 RESID 53 (F): CB 38.728 38.728 41.606 -2.878 RESID 53 (F): H 8.702 8.702 8.416 0.286 RESID 54 (H): N 119.944 119.944 121.723 -1.779 RESID 54 (H): HA 4.706 4.706 4.878 -0.172 RESID 54 (H): CA 56.985 56.985 55.680 1.305 RESID 54 (H): CB 31.344 31.344 31.563 -0.219 RESID 54 (H): H 7.623 7.623 8.325 -0.702 RESID 55 (R): N 122.758 122.758 120.631 2.127 RESID 55 (R): HA 5.099 5.099 4.622 0.477 RESID 55 (R): CA 54.703 54.703 55.816 -1.113 RESID 55 (R): CB 33.771 33.771 30.686 3.085 RESID 55 (R): H 7.031 7.031 7.906 -0.875 RESID 56 (I): N 126.170 126.170 123.027 3.143 RESID 56 (I): HA 4.589 4.589 4.232 0.357 RESID 56 (I): CA 61.451 61.451 61.080 0.371 RESID 56 (I): CB 41.632 41.632 39.942 1.690 RESID 56 (I): H 9.166 9.166 7.630 1.536 RESID 57 (I): N 127.731 127.731 127.105 0.626 RESID 57 (I): HA 5.197 5.197 4.864 0.333 RESID 57 (I): CA 57.614 57.614 57.666 -0.052 RESID 57 (I): CB 40.015 40.015 39.299 0.716 RESID 57 (I): H 8.718 8.718 8.471 0.247 RESID 58 (P): HA 4.324 4.324 4.441 -0.117 RESID 58 (P): CA 62.949 62.949 63.327 -0.378 RESID 58 (P): CB 31.911 31.911 30.366 1.545 RESID 59 (G): N 113.877 113.877 112.502 1.375 RESID 59 (G): CA 45.178 45.178 45.514 -0.336 RESID 59 (G): H 9.679 9.679 8.273 1.406 RESID 60 (F): N 118.955 118.955 120.900 -1.945 RESID 60 (F): HA 5.093 5.093 4.862 0.231 RESID 60 (F): CA 56.745 56.745 58.529 -1.784 RESID 60 (F): CB 39.693 39.693 43.227 -3.534 RESID 60 (F): H 8.095 8.095 7.984 0.111 RESID 61 (M): N 110.963 110.963 111.692 -0.729 RESID 61 (M): HA 5.311 5.311 4.825 0.486 RESID 61 (M): CA 54.802 54.802 55.414 -0.612 RESID 61 (M): CB 34.892 34.892 33.657 1.235 RESID 61 (M): H 8.088 8.088 7.944 0.144 RESID 62 (C): N 114.627 114.627 117.860 -3.233 RESID 62 (C): HA 4.873 4.873 4.812 0.061 RESID 62 (C): CA 57.335 57.335 57.990 -0.655 RESID 62 (C): CB 60.060 60.060 30.043 30.017 RESID 62 (C): H 8.474 8.474 8.391 0.083 RESID 63 (Q): N 126.463 126.463 116.858 9.605 RESID 63 (Q): HA 5.376 5.376 4.003 1.373 RESID 63 (Q): CA 54.524 54.524 55.529 -1.005 RESID 63 (Q): CB 30.400 30.400 31.429 -1.029 RESID 63 (Q): H 9.651 9.651 7.932 1.719 RESID 64 (G): N 110.531 110.531 109.067 1.464 RESID 64 (G): CA 44.400 44.400 44.991 -0.591 RESID 64 (G): H 7.352 7.352 9.146 -1.794 RESID 65 (G): N 105.572 105.572 109.079 -3.507 RESID 65 (G): CA 46.425 46.425 44.529 1.896 RESID 65 (G): H 9.292 9.292 8.387 0.905 RESID 66 (D): N 123.656 123.656 120.039 3.617 RESID 66 (D): HA 4.290 4.290 5.044 -0.754 RESID 66 (D): CA 51.505 51.505 53.036 -1.531 RESID 66 (D): CB 38.702 38.702 42.451 -3.749 RESID 66 (D): H 9.910 9.910 8.386 1.524 RESID 67 (F): N 115.914 115.914 116.231 -0.317 RESID 67 (F): HA 4.597 4.597 4.816 -0.219 RESID 67 (F): CA 55.784 55.784 56.416 -0.632 RESID 67 (F): CB 39.357 39.357 38.256 1.101 RESID 67 (F): H 6.624 6.624 8.271 -1.647 RESID 68 (T): N 108.853 108.853 116.354 -7.501 RESID 68 (T): HA 4.638 4.638 3.654 0.984 RESID 68 (T): CA 61.621 61.621 64.803 -3.182 RESID 68 (T): CB 68.789 68.789 69.016 -0.227 RESID 68 (T): H 7.320 7.320 7.451 -0.131 RESID 69 (R): N 121.780 121.780 118.569 3.211 RESID 69 (R): HA 4.362 4.362 3.775 0.587 RESID 69 (R): CA 55.028 55.028 56.722 -1.694 RESID 69 (R): CB 61.533 61.533 30.254 31.279 RESID 69 (R): H 8.655 8.655 8.185 0.470 RESID 70 (H): N 112.009 112.009 120.076 -8.067 RESID 70 (H): HA 4.398 4.398 4.847 -0.449 RESID 70 (H): CA 57.135 57.135 55.846 1.289 RESID 70 (H): CB 58.434 58.434 29.385 29.049 RESID 70 (H): H 6.838 6.838 8.646 -1.808 RESID 71 (N): N 112.340 112.340 117.605 -5.265 RESID 71 (N): HA 4.595 4.595 4.748 -0.153 RESID 71 (N): CA 52.160 52.160 53.430 -1.270 RESID 71 (N): CB 38.707 38.707 39.789 -1.082 RESID 71 (N): H 7.519 7.519 8.264 -0.745 RESID 72 (G): N 110.239 110.239 109.501 0.738 RESID 72 (G): CA 44.573 44.573 45.976 -1.403 RESID 72 (G): H 9.619 9.619 7.999 1.620 RESID 73 (T): N 111.802 111.802 115.333 -3.531 RESID 73 (T): HA 4.487 4.487 4.072 0.415 RESID 73 (T): CA 62.070 62.070 62.514 -0.444 RESID 73 (T): CB 40.762 40.762 69.088 -28.326 RESID 73 (T): H 7.930 7.930 7.907 0.023 RESID 74 (G): N 113.668 113.668 110.041 3.627 RESID 74 (G): CA 44.908 44.908 45.193 -0.285 RESID 74 (G): H 8.669 8.669 7.505 1.164 RESID 75 (G): N 108.813 108.813 107.806 1.007 RESID 75 (G): CA 43.037 43.037 44.254 -1.217 RESID 75 (G): H 8.066 8.066 8.117 -0.051 RESID 76 (K): N 115.526 115.526 120.163 -4.637 RESID 76 (K): HA 4.585 4.585 4.610 -0.025 RESID 76 (K): CA 55.707 55.707 55.606 0.101 RESID 76 (K): CB 34.515 34.515 33.956 0.559 RESID 76 (K): H 6.981 6.981 8.101 -1.120 RESID 77 (S): N 114.105 114.105 115.194 -1.089 RESID 77 (S): HA 5.185 5.185 4.532 0.653 RESID 77 (S): CA 56.816 56.816 58.041 -1.225 RESID 77 (S): CB 38.963 38.963 63.113 -24.150 RESID 78 (I): N 110.963 110.963 114.086 -3.123 RESID 78 (I): HA 4.170 4.170 3.757 0.413 RESID 78 (I): CA 63.517 63.517 62.923 0.594 RESID 78 (I): CB 37.308 37.308 36.549 0.759 RESID 78 (I): H 8.557 8.557 7.242 1.315 RESID 79 (Y): N 120.472 120.472 113.836 6.636 RESID 79 (Y): HA 4.667 4.667 4.677 -0.010 RESID 79 (Y): CA 56.147 56.147 55.918 0.229 RESID 79 (Y): CB 38.725 38.725 38.991 -0.266 RESID 79 (Y): H 8.007 8.007 7.125 0.882 RESID 80 (G): N 106.402 106.402 109.128 -2.726 RESID 80 (G): CA 43.748 43.748 44.805 -1.057 RESID 80 (G): H 7.115 7.115 7.603 -0.488 RESID 81 (E): N 122.838 122.838 119.943 2.895 RESID 81 (E): HA 3.946 3.946 4.005 -0.059 RESID 81 (E): CA 60.138 60.138 59.175 0.963 RESID 81 (E): CB 30.108 30.108 29.862 0.246 RESID 81 (E): H 8.878 8.878 8.784 0.094 RESID 82 (K): HA 5.525 5.525 4.842 0.683 RESID 82 (K): CA 53.775 53.775 55.658 -1.883 RESID 82 (K): CB 36.311 36.311 34.677 1.634 RESID 82 (K): H 7.799 7.799 7.539 0.260 RESID 83 (F): N 116.432 116.432 116.692 -0.260 RESID 83 (F): HA 4.945 4.945 4.994 -0.049 RESID 83 (F): CA 55.737 55.737 55.542 0.195 RESID 83 (F): CB 41.294 41.294 41.282 0.012 RESID 83 (F): H 9.147 9.147 8.133 1.014 RESID 84 (E): N 119.352 119.352 119.712 -0.360 RESID 84 (E): HA 3.802 3.802 4.207 -0.405 RESID 84 (E): CA 56.197 56.197 55.572 0.625 RESID 84 (E): CB 29.105 29.105 30.708 -1.603 RESID 84 (E): H 9.252 9.252 8.434 0.818 RESID 85 (D): N 118.583 118.583 122.548 -3.965 RESID 85 (D): HA 4.226 4.226 4.288 -0.062 RESID 85 (D): CA 53.974 53.974 55.642 -1.668 RESID 85 (D): CB 40.785 40.785 41.993 -1.208 RESID 85 (D): H 8.593 8.593 8.304 0.289 RESID 86 (E): N 131.488 131.488 124.658 6.830 RESID 86 (E): HA 3.795 3.795 4.238 -0.443 RESID 86 (E): CA 60.273 60.273 57.616 2.657 RESID 86 (E): CB 31.639 31.639 31.023 0.617 RESID 86 (E): H 9.461 9.461 8.753 0.708 RESID 87 (N): N 106.549 106.549 112.703 -6.154 RESID 87 (N): HA 4.130 4.130 3.939 0.191 RESID 87 (N): CA 52.589 52.589 51.781 0.808 RESID 87 (N): CB 39.349 39.349 39.983 -0.634 RESID 87 (N): H 7.044 7.044 7.648 -0.604 RESID 88 (F): N 112.731 112.731 114.346 -1.615 RESID 88 (F): HA 5.927 5.927 4.947 0.980 RESID 88 (F): CA 55.688 55.688 56.221 -0.533 RESID 88 (F): CB 38.820 38.820 39.004 -0.184 RESID 88 (F): H 8.319 8.319 8.026 0.293 RESID 89 (I): N 119.556 119.556 120.816 -1.260 RESID 89 (I): HA 3.652 3.652 3.832 -0.180 RESID 89 (I): CA 64.887 64.887 63.966 0.921 RESID 89 (I): CB 38.939 38.939 37.585 1.354 RESID 89 (I): H 8.302 8.302 7.915 0.387 RESID 90 (L): N 116.951 116.951 121.131 -4.180 RESID 90 (L): HA 4.456 4.456 4.326 0.130 RESID 90 (L): CA 54.185 54.185 53.511 0.673 RESID 90 (L): CB 41.910 41.910 41.368 0.542 RESID 90 (L): H 7.746 7.746 7.827 -0.081 RESID 91 (K): N 118.722 118.722 123.071 -4.349 RESID 91 (K): HA 4.628 4.628 4.354 0.274 RESID 91 (K): CA 54.315 54.315 55.050 -0.735 RESID 91 (K): CB 34.550 34.550 34.038 0.512 RESID 91 (K): H 8.057 8.057 8.264 -0.207 RESID 92 (H): N 122.221 122.221 120.829 1.392 RESID 92 (H): HA 4.342 4.342 4.309 0.033 RESID 92 (H): CA 56.756 56.756 56.906 -0.149 RESID 92 (H): CB 25.895 25.895 29.008 -3.113 RESID 92 (H): H 10.706 10.706 8.184 2.522 RESID 93 (T): N 110.178 110.178 115.180 -5.002 RESID 93 (T): HA 4.004 4.004 4.441 -0.437 RESID 93 (T): CA 63.018 63.018 61.324 1.694 RESID 93 (T): CB 69.341 69.341 68.956 0.385 RESID 93 (T): H 7.261 7.261 8.069 -0.808 RESID 94 (G): N 106.990 106.990 109.832 -2.842 RESID 94 (G): CA 45.454 45.454 44.300 1.154 RESID 94 (G): H 7.489 7.489 7.389 0.100 RESID 95 (P): HA 3.804 3.804 4.218 -0.414 RESID 95 (P): CA 62.539 62.539 62.837 -0.298 RESID 95 (P): CB 61.952 61.952 32.268 29.684 RESID 96 (G): N 109.908 109.908 107.776 2.132 RESID 96 (G): CA 44.829 44.829 46.003 -1.174 RESID 96 (G): H 9.271 9.271 8.536 0.735 RESID 97 (I): N 121.176 121.176 120.385 0.791 RESID 97 (I): HA 4.115 4.115 4.347 -0.232 RESID 97 (I): CA 59.311 59.311 59.801 -0.490 RESID 97 (I): CB 37.758 37.758 38.049 -0.291 RESID 97 (I): H 6.765 6.765 7.496 -0.731 RESID 98 (L): N 128.477 128.477 127.698 0.779 RESID 98 (L): HA 4.998 4.998 4.727 0.271 RESID 98 (L): CA 53.233 53.233 54.014 -0.781 RESID 98 (L): CB 43.625 43.625 44.885 -1.260 RESID 98 (L): H 7.872 7.872 8.187 -0.315 RESID 99 (S): N 118.325 118.325 114.493 3.832 RESID 99 (S): HA 5.316 5.316 4.831 0.485 RESID 99 (S): CA 54.909 54.909 57.086 -2.177 RESID 99 (S): CB 65.380 65.380 65.642 -0.262 RESID 99 (S): H 8.285 8.285 8.354 -0.069 RESID 100 (M): N 122.826 122.826 121.079 1.747 RESID 100 (M): HA 5.259 5.259 4.591 0.668 RESID 100 (M): CA 53.800 53.800 54.136 -0.336 RESID 100 (M): CB 30.960 30.960 32.485 -1.525 RESID 100 (M): H 8.544 8.544 8.295 0.249 RESID 101 (A): N 125.971 125.971 127.819 -1.848 RESID 101 (A): HA 4.276 4.276 3.677 0.599 RESID 101 (A): CA 51.498 51.498 51.578 -0.080 RESID 101 (A): CB 19.403 19.403 16.901 2.502 RESID 101 (A): H 7.999 7.999 8.307 -0.308 RESID 102 (N): N 113.207 113.207 119.944 -6.737 RESID 102 (N): HA 4.576 4.576 4.815 -0.239 RESID 102 (N): CA 53.841 53.841 52.006 1.835 RESID 102 (N): CB 40.379 40.379 39.910 0.470 RESID 102 (N): H 8.097 8.097 7.817 0.280 RESID 103 (A): N 123.056 123.056 122.512 0.544 RESID 103 (A): HA 4.785 4.785 4.374 0.411 RESID 103 (A): CA 50.154 50.154 51.701 -1.547 RESID 103 (A): CB 19.029 19.029 16.627 2.402 RESID 103 (A): H 8.787 8.787 8.137 0.650 RESID 104 (G): N 108.942 108.942 109.945 -1.003 RESID 104 (G): CA 43.409 43.409 45.473 -2.064 RESID 104 (G): H 8.111 8.111 8.627 -0.516 RESID 105 (P): HA 4.327 4.327 4.366 -0.039 RESID 105 (P): CA 63.883 63.883 63.221 0.662 RESID 105 (P): CB 31.902 31.902 30.865 1.037 RESID 106 (N): N 118.866 118.866 121.452 -2.586 RESID 106 (N): HA 3.997 3.997 4.283 -0.286 RESID 106 (N): CA 54.103 54.103 54.262 -0.159 RESID 106 (N): CB 36.992 36.992 37.244 -0.252 RESID 106 (N): H 8.866 8.866 8.434 0.432 RESID 107 (T): N 109.971 109.971 106.493 3.478 RESID 107 (T): HA 4.434 4.434 3.810 0.624 RESID 107 (T): CA 60.040 60.040 63.856 -3.816 RESID 107 (T): CB 39.196 39.196 67.931 -28.735 RESID 107 (T): H 10.165 10.165 8.356 1.809 RESID 108 (N): N 120.251 120.251 118.704 1.547 RESID 108 (N): HA 4.215 4.215 4.938 -0.723 RESID 108 (N): CA 55.448 55.448 51.913 3.535 RESID 108 (N): CB 39.600 39.600 40.087 -0.486 RESID 108 (N): H 7.349 7.349 7.302 0.047 RESID 109 (G): N 110.632 110.632 108.208 2.424 RESID 109 (G): CA 46.039 46.039 44.802 1.237 RESID 109 (G): H 9.188 9.188 8.485 0.703 RESID 110 (S): N 116.806 116.806 114.760 2.046 RESID 110 (S): HA 4.698 4.698 4.031 0.667 RESID 110 (S): CA 57.454 57.454 59.066 -1.612 RESID 110 (S): CB 65.964 65.964 62.416 3.548 RESID 110 (S): H 8.738 8.738 8.737 0.001 RESID 111 (Q): N 124.263 124.263 117.888 6.375 RESID 111 (Q): HA 5.168 5.168 4.274 0.894 RESID 111 (Q): CA 57.494 57.494 57.039 0.455 RESID 111 (Q): CB 31.632 31.632 29.359 2.273 RESID 111 (Q): H 8.388 8.388 8.156 0.232 RESID 112 (F): N 117.560 117.560 113.568 3.992 RESID 112 (F): HA 5.714 5.714 4.553 1.161 RESID 112 (F): CA 55.447 55.447 56.277 -0.830 RESID 112 (F): CB 43.000 43.000 41.372 1.628 RESID 112 (F): H 8.058 8.058 7.926 0.132 RESID 113 (F): N 116.199 116.199 117.191 -0.992 RESID 113 (F): HA 5.670 5.670 3.956 1.714 RESID 113 (F): CA 54.437 54.437 54.753 -0.316 RESID 113 (F): CB 42.617 42.617 37.849 4.768 RESID 113 (F): H 9.795 9.795 8.353 1.442 RESID 114 (I): N 118.391 118.391 122.214 -3.823 RESID 114 (I): HA 4.794 4.794 3.834 0.960 RESID 114 (I): CA 60.060 60.060 62.847 -2.787 RESID 114 (I): CB 40.162 40.162 37.194 2.967 RESID 114 (I): H 9.098 9.098 8.180 0.918 RESID 115 (C): N 125.271 125.271 128.923 -3.652 RESID 115 (C): HA 4.752 4.752 4.324 0.428 RESID 115 (C): CA 60.672 60.672 58.244 2.428 RESID 115 (C): CB 58.569 58.569 28.083 30.486 RESID 115 (C): H 9.597 9.597 8.256 1.341 RESID 116 (T): N 115.478 115.478 114.770 0.708 RESID 116 (T): HA 4.324 4.324 4.319 0.005 RESID 116 (T): CA 60.720 60.720 60.943 -0.223 RESID 116 (T): CB 66.502 66.502 68.615 -2.112 RESID 116 (T): H 8.947 8.947 8.148 0.799 RESID 117 (A): N 121.996 121.996 122.071 -0.075 RESID 117 (A): HA 4.358 4.358 4.315 0.043 RESID 117 (A): CA 50.511 50.511 51.790 -1.279 RESID 117 (A): CB 22.608 22.608 21.225 1.383 RESID 117 (A): H 7.602 7.602 7.202 0.400 RESID 118 (K): N 119.550 119.550 122.204 -2.654 RESID 118 (K): HA 3.779 3.779 3.902 -0.123 RESID 118 (K): CA 57.664 57.664 57.154 0.511 RESID 118 (K): CB 32.499 32.499 31.488 1.011 RESID 118 (K): H 8.690 8.690 8.482 0.208 RESID 119 (T): N 118.759 118.759 117.309 1.450 RESID 119 (T): HA 3.623 3.623 1.805 1.818 RESID 119 (T): CA 57.088 57.088 58.374 -1.286 RESID 119 (T): H 7.328 7.328 7.622 -0.294 RESID 120 (E): N 124.407 124.407 121.965 2.442 RESID 120 (E): HA 4.120 4.120 3.935 0.185 RESID 120 (E): CA 59.072 59.072 58.433 0.639 RESID 120 (E): H 9.092 9.092 7.223 1.869 RESID 121 (W): N 117.495 117.495 119.178 -1.683 RESID 121 (W): HA 4.653 4.653 4.407 0.246 RESID 121 (W): CA 59.461 59.461 58.050 1.411 RESID 121 (W): CB 26.750 26.750 28.340 -1.589 RESID 121 (W): H 7.251 7.251 7.450 -0.199 RESID 122 (L): N 119.528 119.528 119.571 -0.043 RESID 122 (L): HA 4.251 4.251 4.006 0.245 RESID 122 (L): CA 54.500 54.500 56.893 -2.393 RESID 122 (L): CB 38.899 38.899 41.570 -2.671 RESID 122 (L): H 7.019 7.019 6.817 0.202 RESID 123 (D): N 121.832 121.832 117.228 4.604 RESID 123 (D): HA 5.165 5.165 4.335 0.830 RESID 123 (D): CA 55.856 55.856 55.149 0.707 RESID 123 (D): CB 39.372 39.372 40.079 -0.707 RESID 123 (D): H 7.607 7.607 7.905 -0.298 RESID 124 (G): N 110.836 110.836 106.397 4.439 RESID 124 (G): CA 45.023 45.023 45.814 -0.791 RESID 124 (G): H 9.522 9.522 8.634 0.888 RESID 125 (K): N 115.016 115.016 118.285 -3.269 RESID 125 (K): HA 4.109 4.109 4.073 0.036 RESID 125 (K): CA 56.248 56.248 56.926 -0.678 RESID 125 (K): CB 35.389 35.389 32.608 2.781 RESID 125 (K): H 7.727 7.727 8.393 -0.666 RESID 126 (H): N 119.223 119.223 114.403 4.820 RESID 126 (H): HA 4.799 4.799 4.913 -0.114 RESID 126 (H): CA 54.559 54.559 54.408 0.151 RESID 126 (H): H 7.571 7.571 7.674 -0.103 RESID 127 (V): N 124.730 124.730 120.861 3.869 RESID 127 (V): HA 4.258 4.258 4.372 -0.114 RESID 127 (V): CA 63.647 63.647 61.070 2.577 RESID 127 (V): CB 33.416 33.416 33.399 0.017 RESID 127 (V): H 8.474 8.474 8.656 -0.182 RESID 128 (V): N 132.814 132.814 127.988 4.826 RESID 128 (V): HA 4.150 4.150 4.340 -0.190 RESID 128 (V): CB 31.369 31.369 31.869 -0.500 RESID 128 (V): H 9.470 9.470 8.772 0.698 RESID 129 (F): N 117.478 117.478 121.048 -3.570 RESID 129 (F): HA 5.253 5.253 5.024 0.229 RESID 129 (F): CA 55.907 55.907 56.074 -0.167 RESID 129 (F): CB 42.456 42.456 40.062 2.393 RESID 129 (F): H 8.086 8.086 7.869 0.217 RESID 130 (G): N 110.497 110.497 108.067 2.430 RESID 130 (G): CA 46.394 46.394 45.273 1.121 RESID 130 (G): H 7.297 7.297 7.460 -0.163 RESID 131 (K): N 115.059 115.059 118.223 -3.164 RESID 131 (K): HA 5.207 5.207 4.879 0.328 RESID 131 (K): CA 54.795 54.795 55.412 -0.617 RESID 131 (K): CB 35.852 35.852 35.679 0.173 RESID 131 (K): H 8.353 8.353 8.183 0.170 RESID 132 (V): N 123.802 123.802 125.869 -2.067 RESID 132 (V): HA 3.888 3.888 3.842 0.046 RESID 132 (V): CA 63.947 63.947 64.998 -1.051 RESID 132 (V): CB 32.547 32.547 30.476 2.071 RESID 132 (V): H 9.015 9.015 8.858 0.157 RESID 133 (K): N 131.324 131.324 127.931 3.393 RESID 133 (K): HA 4.424 4.424 4.126 0.298 RESID 133 (K): CA 56.659 56.659 57.129 -0.470 RESID 133 (K): CB 33.867 33.867 33.371 0.496 RESID 133 (K): H 9.469 9.469 8.737 0.732 RESID 134 (E): N 118.178 118.178 116.321 1.857 RESID 134 (E): HA 4.559 4.559 4.375 0.183 RESID 134 (E): CA 55.148 55.148 55.749 -0.601 RESID 134 (E): CB 32.736 32.736 32.510 0.226 RESID 134 (E): H 7.543 7.543 7.581 -0.038 RESID 135 (G): N 107.767 107.767 109.942 -2.175 RESID 135 (G): CA 45.867 45.867 45.074 0.793 RESID 135 (G): H 8.693 8.693 8.710 -0.017 RESID 136 (M): N 122.307 122.307 118.974 3.333 RESID 136 (M): HA 4.437 4.437 4.074 0.363 RESID 136 (M): CA 56.659 56.659 56.675 -0.016 RESID 136 (M): CB 30.025 30.025 31.709 -1.684 RESID 136 (M): H 8.790 8.790 8.521 0.269 RESID 137 (N): N 114.221 114.221 117.416 -3.195 RESID 137 (N): HA 4.450 4.450 4.442 0.008 RESID 137 (N): CA 55.926 55.926 55.763 0.163 RESID 137 (N): CB 35.817 35.817 37.475 -1.658 RESID 137 (N): H 8.849 8.849 8.553 0.296 RESID 138 (I): N 123.949 123.949 119.801 4.148 RESID 138 (I): HA 3.750 3.750 3.927 -0.177 RESID 138 (I): CA 61.331 61.331 63.726 -2.395 RESID 138 (I): CB 34.340 34.340 36.703 -2.362 RESID 138 (I): H 7.642 7.642 8.166 -0.524 RESID 139 (V): N 121.654 121.654 119.248 2.406 RESID 139 (V): HA 3.844 3.844 3.707 0.137 RESID 139 (V): CA 66.031 66.031 66.125 -0.094 RESID 139 (V): CB 30.976 30.976 30.741 0.235 RESID 139 (V): H 7.244 7.244 7.403 -0.159 RESID 140 (E): N 117.078 117.078 119.023 -1.945 RESID 140 (E): HA 4.043 4.043 4.172 -0.129 RESID 140 (E): CA 59.162 59.162 59.170 -0.008 RESID 140 (E): CB 29.419 29.419 29.520 -0.101 RESID 140 (E): H 8.291 8.291 7.635 0.656 RESID 141 (A): N 120.813 120.813 122.156 -1.343 RESID 141 (A): HA 4.061 4.061 4.144 -0.083 RESID 141 (A): CA 54.729 54.729 55.000 -0.271 RESID 141 (A): CB 18.016 18.016 18.611 -0.595 RESID 141 (A): H 7.495 7.495 7.225 0.270 RESID 142 (M): N 117.301 117.301 118.085 -0.784 RESID 142 (M): HA 3.938 3.938 4.323 -0.385 RESID 142 (M): CA 59.610 59.610 59.183 0.427 RESID 142 (M): CB 33.678 33.678 32.307 1.371 RESID 142 (M): H 8.259 8.259 8.030 0.229 RESID 143 (E): N 116.052 116.052 118.623 -2.571 RESID 143 (E): HA 3.716 3.716 4.037 -0.321 RESID 143 (E): CA 59.182 59.182 59.473 -0.291 RESID 143 (E): CB 30.271 30.271 29.369 0.902 RESID 143 (E): H 7.832 7.832 8.003 -0.171 RESID 144 (R): N 114.357 114.357 119.702 -5.345 RESID 144 (R): HA 3.922 3.922 4.059 -0.137 RESID 144 (R): CA 57.542 57.542 57.543 -0.001 RESID 144 (R): CB 29.303 29.303 29.869 -0.566 RESID 144 (R): H 7.034 7.034 7.599 -0.565 RESID 145 (F): N 115.146 115.146 119.089 -3.943 RESID 145 (F): HA 4.793 4.793 4.637 0.156 RESID 145 (F): CA 57.614 57.614 57.357 0.257 RESID 145 (F): CB 38.913 38.913 38.870 0.043 RESID 145 (F): H 7.624 7.624 7.681 -0.057 RESID 146 (G): N 104.498 104.498 107.247 -2.749 RESID 146 (G): CA 44.149 44.149 43.723 0.426 RESID 146 (G): H 7.514 7.514 7.382 0.132 RESID 147 (S): N 109.815 109.815 114.531 -4.716 RESID 147 (S): HA 4.755 4.755 4.701 0.054 RESID 147 (S): CA 58.033 58.033 56.052 1.981 RESID 147 (S): H 8.190 8.190 8.362 -0.172 RESID 148 (R): N 119.789 119.789 126.726 -6.937 RESID 148 (R): HA 4.167 4.167 4.284 -0.117 RESID 148 (R): CA 59.491 59.491 56.787 2.704 RESID 148 (R): CB 29.662 29.662 27.568 2.094 RESID 148 (R): H 8.795 8.795 8.831 -0.036 RESID 149 (N): N 111.378 111.378 116.517 -5.139 RESID 149 (N): HA 4.834 4.834 4.670 0.164 RESID 149 (N): CA 52.120 52.120 53.513 -1.393 RESID 149 (N): CB 38.241 38.241 39.677 -1.436 RESID 149 (N): H 7.841 7.841 8.485 -0.644 RESID 150 (G): N 109.893 109.893 107.300 2.593 RESID 150 (G): CA 44.897 44.897 45.310 -0.413 RESID 150 (G): H 8.040 8.040 7.732 0.308 RESID 151 (K): N 119.608 119.608 123.040 -3.432 RESID 151 (K): HA 4.405 4.405 4.387 0.018 RESID 151 (K): CA 57.045 57.045 57.331 -0.286 RESID 151 (K): CB 32.269 32.269 33.518 -1.249 RESID 151 (K): H 7.525 7.525 7.955 -0.430 RESID 152 (T): N 116.317 116.317 111.860 4.457 RESID 152 (T): HA 5.532 5.532 4.775 0.757 RESID 152 (T): CA 59.953 59.953 60.256 -0.303 RESID 152 (T): CB 71.108 71.108 71.494 -0.386 RESID 152 (T): H 8.823 8.823 8.489 0.334 RESID 153 (S): N 116.804 116.804 117.978 -1.174 RESID 153 (S): HA 4.456 4.456 4.481 -0.025 RESID 153 (S): CA 58.712 58.712 60.907 -2.195 RESID 153 (S): CB 63.477 63.477 63.681 -0.204 RESID 153 (S): H 9.412 9.412 8.982 0.430 RESID 154 (K): N 119.068 119.068 120.110 -1.042 RESID 154 (K): HA 4.532 4.532 4.471 0.062 RESID 154 (K): CA 54.400 54.400 55.302 -0.902 RESID 154 (K): CB 38.406 38.406 34.185 4.221 RESID 154 (K): H 7.527 7.527 8.072 -0.545 RESID 155 (K): N 121.541 121.541 121.734 -0.193 RESID 155 (K): HA 4.313 4.313 4.616 -0.303 RESID 155 (K): CA 56.147 56.147 54.937 1.210 RESID 155 (K): CB 31.988 31.988 32.541 -0.553 RESID 155 (K): H 8.791 8.791 8.464 0.327 RESID 156 (I): N 133.980 133.980 129.147 4.833 RESID 156 (I): HA 5.093 5.093 5.174 -0.081 RESID 156 (I): CA 59.264 59.264 60.799 -1.535 RESID 156 (I): CB 36.840 36.840 38.497 -1.657 RESID 156 (I): H 9.606 9.606 8.969 0.637 RESID 157 (T): N 116.977 116.977 119.442 -2.465 RESID 157 (T): HA 5.274 5.274 4.990 0.284 RESID 157 (T): CA 59.475 59.475 59.591 -0.116 RESID 157 (T): CB 72.475 72.475 71.997 0.478 RESID 157 (T): H 9.233 9.233 8.977 0.256 RESID 158 (I): N 121.529 121.529 121.950 -0.421 RESID 158 (I): HA 4.242 4.242 5.124 -0.882 RESID 158 (I): CA 60.868 60.868 58.815 2.053 RESID 158 (I): CB 36.790 36.790 37.421 -0.631 RESID 158 (I): H 8.580 8.580 8.069 0.511 RESID 159 (A): N 132.313 132.313 131.072 1.241 RESID 159 (A): HA 4.124 4.124 4.231 -0.107 RESID 159 (A): CA 54.073 54.073 53.810 0.263 RESID 159 (A): CB 19.013 19.013 19.748 -0.735 RESID 159 (A): H 8.873 8.873 8.795 0.078 RESID 160 (D): N 111.257 111.257 116.104 -4.847 RESID 160 (D): HA 4.890 4.890 4.684 0.206 RESID 160 (D): CA 52.639 52.639 53.848 -1.209 RESID 160 (D): CB 43.587 43.587 43.364 0.223 RESID 160 (D): H 8.066 8.066 7.932 0.134 RESID 161 (C): N 115.837 115.837 117.516 -1.679 RESID 161 (C): HA 4.544 4.544 3.326 1.218 RESID 161 (C): CA 55.148 55.148 54.637 0.511 RESID 161 (C): CB 31.137 31.137 30.499 0.638 RESID 161 (C): H 8.591 8.591 8.232 0.359 RESID 162 (G): N 103.888 103.888 107.297 -3.409 RESID 162 (G): CA 45.349 45.349 44.813 0.536 RESID 162 (G): H 6.844 6.844 6.525 0.319 RESID 163 (Q): N 120.718 120.718 120.573 0.145 RESID 163 (Q): HA 5.069 5.069 4.550 0.519 RESID 163 (Q): CA 54.809 54.809 56.856 -2.047 RESID 163 (Q): CB 30.590 30.590 29.307 1.283 RESID 163 (Q): H 9.066 9.066 8.460 0.606 RESID 164 (L): N 125.816 125.816 126.579 -0.763 RESID 164 (L): HA 4.607 4.607 4.420 0.187 RESID 164 (L): CA 54.739 54.739 56.063 -1.324 RESID 164 (L): CB 43.362 43.362 42.044 1.317 RESID 164 (L): H 8.593 8.593 9.075 -0.482 N HA C CA CB H RESID 3 (N): 1.214 -0.025 ----- -0.102 -1.793 0.192 RESID 4 (P): ----- 0.344 ----- -0.037 0.552 ----- RESID 5 (T): -1.863 1.038 ----- -0.845 -30.894 0.549 RESID 6 (V): -3.328 -0.058 ----- -0.682 0.905 0.571 RESID 7 (F): -4.103 0.812 ----- 0.718 1.548 0.830 RESID 8 (F): -2.783 0.639 ----- -4.103 1.137 1.045 RESID 9 (D): -0.472 0.882 ----- -0.570 -0.104 0.223 RESID 10 (I): -1.737 0.507 ----- -1.594 0.483 1.223 RESID 11 (A): 1.268 0.153 ----- 0.762 29.804 0.290 RESID 12 (V): -2.993 -0.110 ----- -0.888 0.253 0.232 RESID 13 (D): 2.269 0.004 ----- 0.414 -0.155 0.745 RESID 14 (G): -1.309 ----- ----- 0.100 ----- -0.126 RESID 15 (E): -0.535 0.138 ----- -0.039 0.007 0.401 RESID 16 (P): ----- -0.391 ----- 1.521 29.683 ----- RESID 17 (L): 1.917 0.555 ----- -1.310 1.657 0.335 RESID 18 (G): -1.491 ----- ----- 0.401 ----- -0.193 RESID 19 (R): -2.566 0.920 ----- 0.004 0.703 -0.005 RESID 20 (V): 1.968 -0.225 ----- -1.567 1.238 0.767 RESID 21 (S): -0.098 0.473 ----- -0.217 -29.485 0.857 RESID 22 (F): 0.687 0.030 ----- -1.201 0.099 0.659 RESID 23 (E): -1.217 0.277 ----- -0.366 1.527 -0.316 RESID 24 (L): -5.721 0.089 ----- -2.755 0.459 0.135 RESID 25 (F): -0.449 0.586 ----- -3.442 -0.610 -0.551 RESID 26 (A): 3.855 -0.517 ----- -0.311 0.061 0.389 RESID 27 (D): -3.067 -0.293 ----- -1.161 -2.045 0.481 RESID 28 (K): 0.666 0.060 ----- -0.597 1.308 -0.329 RESID 29 (V): -0.723 -0.262 ----- -0.832 0.282 0.114 RESID 30 (P): ----- 0.007 ----- 0.665 -0.613 ----- RESID 31 (K): 4.940 0.050 ----- 1.199 0.928 2.089 RESID 32 (T): 11.868 -0.142 ----- -27.803 -29.865 2.753 RESID 33 (A): 0.519 -0.263 ----- 0.461 -0.117 0.835 RESID 34 (E): -1.079 0.537 ----- -1.834 28.420 -0.505 RESID 35 (N): -2.890 -0.393 ----- -0.046 0.963 -0.448 RESID 36 (F): -2.798 -0.153 ----- 0.778 0.877 -0.681 RESID 37 (R): 0.656 -0.330 ----- 0.749 -0.460 0.070 RESID 38 (A): -3.848 -0.048 ----- -0.678 -0.094 0.397 RESID 39 (L): 2.258 -0.164 ----- -0.121 -0.969 0.177 RESID 40 (S): 4.026 0.608 ----- 0.918 0.061 -0.239 RESID 41 (T): -4.808 0.233 ----- -1.544 0.405 -0.311 RESID 42 (G): 0.505 ----- ----- 0.560 ----- -0.537 RESID 43 (E): -3.710 0.118 ----- -0.375 0.807 0.226 RESID 44 (K): -1.159 0.127 ----- -2.819 -2.582 1.474 RESID 45 (G): -0.570 ----- ----- -0.725 ----- -0.255 RESID 46 (F): -2.335 -0.251 ----- -2.041 0.219 -0.994 RESID 47 (G): -2.603 ----- ----- 0.507 ----- -0.832 RESID 48 (Y): -7.740 -0.015 ----- 0.042 -0.133 -1.396 RESID 49 (K): 3.111 -0.702 ----- 4.269 -0.481 0.685 RESID 50 (G): 4.967 ----- ----- 0.294 ----- 1.489 RESID 51 (S): 0.560 0.070 ----- -0.107 0.279 0.255 RESID 52 (C): -2.203 1.131 ----- -1.210 -0.097 1.728 RESID 53 (F): 5.894 0.043 ----- 1.151 -2.878 0.286 RESID 54 (H): -1.779 -0.172 ----- 1.305 -0.219 -0.702 RESID 55 (R): 2.127 0.477 ----- -1.113 3.085 -0.875 RESID 56 (I): 3.143 0.357 ----- 0.371 1.690 1.536 RESID 57 (I): 0.626 0.333 ----- -0.052 0.716 0.247 RESID 58 (P): ----- -0.117 ----- -0.378 1.545 ----- RESID 59 (G): 1.375 ----- ----- -0.336 ----- 1.406 RESID 60 (F): -1.945 0.231 ----- -1.784 -3.534 0.111 RESID 61 (M): -0.729 0.486 ----- -0.612 1.235 0.144 RESID 62 (C): -3.233 0.061 ----- -0.655 30.017 0.083 RESID 63 (Q): 9.605 1.373 ----- -1.005 -1.029 1.719 RESID 64 (G): 1.464 ----- ----- -0.591 ----- -1.794 RESID 65 (G): -3.507 ----- ----- 1.896 ----- 0.905 RESID 66 (D): 3.617 -0.754 ----- -1.531 -3.749 1.524 RESID 67 (F): -0.317 -0.219 ----- -0.632 1.101 -1.647 RESID 68 (T): -7.501 0.984 ----- -3.182 -0.227 -0.131 RESID 69 (R): 3.211 0.587 ----- -1.694 31.279 0.470 RESID 70 (H): -8.067 -0.449 ----- 1.289 29.049 -1.808 RESID 71 (N): -5.265 -0.153 ----- -1.270 -1.082 -0.745 RESID 72 (G): 0.738 ----- ----- -1.403 ----- 1.620 RESID 73 (T): -3.531 0.415 ----- -0.444 -28.326 0.023 RESID 74 (G): 3.627 ----- ----- -0.285 ----- 1.164 RESID 75 (G): 1.007 ----- ----- -1.217 ----- -0.051 RESID 76 (K): -4.637 -0.025 ----- 0.101 0.559 -1.120 RESID 77 (S): -1.089 0.653 ----- -1.225 -24.150 ----- RESID 78 (I): -3.123 0.413 ----- 0.594 0.759 1.315 RESID 79 (Y): 6.636 -0.010 ----- 0.229 -0.266 0.882 RESID 80 (G): -2.726 ----- ----- -1.057 ----- -0.488 RESID 81 (E): 2.895 -0.059 ----- 0.963 0.246 0.094 RESID 82 (K): ----- 0.683 ----- -1.883 1.634 0.260 RESID 83 (F): -0.260 -0.049 ----- 0.195 0.012 1.014 RESID 84 (E): -0.360 -0.405 ----- 0.625 -1.603 0.818 RESID 85 (D): -3.965 -0.062 ----- -1.668 -1.208 0.289 RESID 86 (E): 6.830 -0.443 ----- 2.657 0.617 0.708 RESID 87 (N): -6.154 0.191 ----- 0.808 -0.634 -0.604 RESID 88 (F): -1.615 0.980 ----- -0.533 -0.184 0.293 RESID 89 (I): -1.260 -0.180 ----- 0.921 1.354 0.387 RESID 90 (L): -4.180 0.130 ----- 0.673 0.542 -0.081 RESID 91 (K): -4.349 0.274 ----- -0.735 0.512 -0.207 RESID 92 (H): 1.392 0.033 ----- -0.149 -3.113 2.522 RESID 93 (T): -5.002 -0.437 ----- 1.694 0.385 -0.808 RESID 94 (G): -2.842 ----- ----- 1.154 ----- 0.100 RESID 95 (P): ----- -0.414 ----- -0.298 29.684 ----- RESID 96 (G): 2.132 ----- ----- -1.174 ----- 0.735 RESID 97 (I): 0.791 -0.232 ----- -0.490 -0.291 -0.731 RESID 98 (L): 0.779 0.271 ----- -0.781 -1.260 -0.315 RESID 99 (S): 3.832 0.485 ----- -2.177 -0.262 -0.069 RESID 100 (M): 1.747 0.668 ----- -0.336 -1.525 0.249 RESID 101 (A): -1.848 0.599 ----- -0.080 2.502 -0.308 RESID 102 (N): -6.737 -0.239 ----- 1.835 0.470 0.280 RESID 103 (A): 0.544 0.411 ----- -1.547 2.402 0.650 RESID 104 (G): -1.003 ----- ----- -2.064 ----- -0.516 RESID 105 (P): ----- -0.039 ----- 0.662 1.037 ----- RESID 106 (N): -2.586 -0.286 ----- -0.159 -0.252 0.432 RESID 107 (T): 3.478 0.624 ----- -3.816 -28.735 1.809 RESID 108 (N): 1.547 -0.723 ----- 3.535 -0.486 0.047 RESID 109 (G): 2.424 ----- ----- 1.237 ----- 0.703 RESID 110 (S): 2.046 0.667 ----- -1.612 3.548 0.001 RESID 111 (Q): 6.375 0.894 ----- 0.455 2.273 0.232 RESID 112 (F): 3.992 1.161 ----- -0.830 1.628 0.132 RESID 113 (F): -0.992 1.714 ----- -0.316 4.768 1.442 RESID 114 (I): -3.823 0.960 ----- -2.787 2.967 0.918 RESID 115 (C): -3.652 0.428 ----- 2.428 30.486 1.341 RESID 116 (T): 0.708 0.005 ----- -0.223 -2.112 0.799 RESID 117 (A): -0.075 0.043 ----- -1.279 1.383 0.400 RESID 118 (K): -2.654 -0.123 ----- 0.511 1.011 0.208 RESID 119 (T): 1.450 1.818 ----- -1.286 ----- -0.294 RESID 120 (E): 2.442 0.185 ----- 0.639 ----- 1.869 RESID 121 (W): -1.683 0.246 ----- 1.411 -1.589 -0.199 RESID 122 (L): -0.043 0.245 ----- -2.393 -2.671 0.202 RESID 123 (D): 4.604 0.830 ----- 0.707 -0.707 -0.298 RESID 124 (G): 4.439 ----- ----- -0.791 ----- 0.888 RESID 125 (K): -3.269 0.036 ----- -0.678 2.781 -0.666 RESID 126 (H): 4.820 -0.114 ----- 0.151 ----- -0.103 RESID 127 (V): 3.869 -0.114 ----- 2.577 0.017 -0.182 RESID 128 (V): 4.826 -0.190 ----- ----- -0.500 0.698 RESID 129 (F): -3.570 0.229 ----- -0.167 2.393 0.217 RESID 130 (G): 2.430 ----- ----- 1.121 ----- -0.163 RESID 131 (K): -3.164 0.328 ----- -0.617 0.173 0.170 RESID 132 (V): -2.067 0.046 ----- -1.051 2.071 0.157 RESID 133 (K): 3.393 0.298 ----- -0.470 0.496 0.732 RESID 134 (E): 1.857 0.183 ----- -0.601 0.226 -0.038 RESID 135 (G): -2.175 ----- ----- 0.793 ----- -0.017 RESID 136 (M): 3.333 0.363 ----- -0.016 -1.684 0.269 RESID 137 (N): -3.195 0.008 ----- 0.163 -1.658 0.296 RESID 138 (I): 4.148 -0.177 ----- -2.395 -2.362 -0.524 RESID 139 (V): 2.406 0.137 ----- -0.094 0.235 -0.159 RESID 140 (E): -1.945 -0.129 ----- -0.008 -0.101 0.656 RESID 141 (A): -1.343 -0.083 ----- -0.271 -0.595 0.270 RESID 142 (M): -0.784 -0.385 ----- 0.427 1.371 0.229 RESID 143 (E): -2.571 -0.321 ----- -0.291 0.902 -0.171 RESID 144 (R): -5.345 -0.137 ----- -0.001 -0.566 -0.565 RESID 145 (F): -3.943 0.156 ----- 0.257 0.043 -0.057 RESID 146 (G): -2.749 ----- ----- 0.426 ----- 0.132 RESID 147 (S): -4.716 0.054 ----- 1.981 ----- -0.172 RESID 148 (R): -6.937 -0.117 ----- 2.704 2.094 -0.036 RESID 149 (N): -5.139 0.164 ----- -1.393 -1.436 -0.644 RESID 150 (G): 2.593 ----- ----- -0.413 ----- 0.308 RESID 151 (K): -3.432 0.018 ----- -0.286 -1.249 -0.430 RESID 152 (T): 4.457 0.757 ----- -0.303 -0.386 0.334 RESID 153 (S): -1.174 -0.025 ----- -2.195 -0.204 0.430 RESID 154 (K): -1.042 0.062 ----- -0.902 4.221 -0.545 RESID 155 (K): -0.193 -0.303 ----- 1.210 -0.553 0.327 RESID 156 (I): 4.833 -0.081 ----- -1.535 -1.657 0.637 RESID 157 (T): -2.465 0.284 ----- -0.116 0.478 0.256 RESID 158 (I): -0.421 -0.882 ----- 2.053 -0.631 0.511 RESID 159 (A): 1.241 -0.107 ----- 0.263 -0.735 0.078 RESID 160 (D): -4.847 0.206 ----- -1.209 0.223 0.134 RESID 161 (C): -1.679 1.218 ----- 0.511 0.638 0.359 RESID 162 (G): -3.409 ----- ----- 0.536 ----- 0.319 RESID 163 (Q): 0.145 0.519 ----- -2.047 1.283 0.606 RESID 164 (L): -0.763 0.187 ----- -1.324 1.317 -0.482 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 155 Average Difference: 0.361 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.522 ppm Count: 186 Average Difference: -0.137 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.558 ppm Count: 162 Average Difference: 0.441 +/- 2.528 ppm DATA CS_STAT_INFO CB RMS: 9.511 ppm Count: 136 Average Difference: -0.655 +/- 9.523 ppm DATA CS_STAT_INFO HN RMS: 0.786 ppm Count: 155 Average Difference: -0.240 +/- 0.751 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.232 -0.056 RESID 2 (V): CA 61.492 61.492 62.048 -0.556 RESID 2 (V): CB 33.126 33.126 33.880 -0.754 RESID 3 (N): N 126.515 126.515 122.587 3.928 RESID 3 (N): HA 5.137 5.137 4.826 0.311 RESID 3 (N): CA 51.008 51.008 52.459 -1.451 RESID 3 (N): CB 37.799 37.799 38.446 -0.646 RESID 3 (N): H 8.600 8.600 8.272 0.328 RESID 4 (P): HA 4.753 4.753 4.439 0.314 RESID 4 (P): CA 62.669 62.669 63.186 -0.517 RESID 4 (P): CB 33.138 33.138 32.508 0.630 RESID 5 (T): N 114.826 114.826 115.269 -0.443 RESID 5 (T): HA 5.716 5.716 4.839 0.877 RESID 5 (T): CA 60.698 60.698 61.008 -0.310 RESID 5 (T): CB 41.142 41.142 71.804 -30.662 RESID 5 (T): H 8.771 8.771 8.046 0.725 RESID 6 (V): N 120.113 120.113 122.389 -2.276 RESID 6 (V): HA 5.339 5.339 5.459 -0.120 RESID 6 (V): CA 58.797 58.797 59.057 -0.260 RESID 6 (V): CB 36.135 36.135 35.379 0.756 RESID 6 (V): H 8.741 8.741 8.124 0.617 RESID 7 (F): N 118.968 118.968 123.007 -4.039 RESID 7 (F): HA 5.895 5.895 5.111 0.784 RESID 7 (F): CA 55.688 55.688 55.985 -0.297 RESID 7 (F): CB 43.043 43.043 41.101 1.942 RESID 7 (F): H 8.954 8.954 8.259 0.695 RESID 8 (F): N 116.774 116.774 120.449 -3.675 RESID 8 (F): HA 5.317 5.317 4.939 0.378 RESID 8 (F): CA 53.423 53.423 57.114 -3.691 RESID 8 (F): CB 42.870 42.870 41.262 1.608 RESID 8 (F): H 9.540 9.540 8.632 0.908 RESID 9 (D): N 123.959 123.959 126.456 -2.497 RESID 9 (D): HA 5.533 5.533 4.936 0.597 RESID 9 (D): CA 54.765 54.765 55.345 -0.580 RESID 9 (D): CB 41.313 41.313 41.703 -0.390 RESID 9 (D): H 9.266 9.266 9.161 0.105 RESID 10 (I): N 124.122 124.122 126.176 -2.054 RESID 10 (I): HA 5.172 5.172 4.479 0.694 RESID 10 (I): CA 58.159 58.159 60.211 -2.052 RESID 10 (I): CB 37.703 37.703 37.240 0.463 RESID 10 (I): H 9.030 9.030 7.927 1.103 RESID 11 (A): N 132.244 132.244 131.426 0.818 RESID 11 (A): HA 5.165 5.165 4.902 0.263 RESID 11 (A): CA 50.664 50.664 50.362 0.302 RESID 11 (A): CB 52.561 52.561 21.421 31.140 RESID 11 (A): H 9.603 9.603 9.293 0.310 RESID 12 (V): N 118.199 118.199 125.483 -7.284 RESID 12 (V): HA 4.511 4.511 4.644 -0.133 RESID 12 (V): CA 60.426 60.426 61.289 -0.863 RESID 12 (V): CB 33.181 33.181 31.900 1.281 RESID 12 (V): H 8.943 8.943 8.638 0.305 RESID 13 (D): N 130.748 130.748 128.608 2.140 RESID 13 (D): HA 4.320 4.320 4.306 0.014 RESID 13 (D): CA 55.826 55.826 55.497 0.329 RESID 13 (D): CB 39.835 39.835 40.003 -0.168 RESID 13 (D): H 9.846 9.846 8.997 0.849 RESID 14 (G): N 101.493 101.493 103.609 -2.116 RESID 14 (G): CA 45.082 45.082 45.330 -0.248 RESID 14 (G): H 8.558 8.558 8.768 -0.210 RESID 15 (E): N 123.014 123.014 120.779 2.235 RESID 15 (E): HA 4.836 4.836 4.733 0.103 RESID 15 (E): CA 52.753 52.753 52.391 0.362 RESID 15 (E): CB 30.236 30.236 29.598 0.638 RESID 15 (E): H 8.046 8.046 7.593 0.453 RESID 16 (P): HA 4.176 4.176 4.909 -0.733 RESID 16 (P): CA 64.546 64.546 62.717 1.829 RESID 16 (P): CB 62.111 62.111 31.782 30.329 RESID 17 (L): N 125.784 125.784 124.902 0.882 RESID 17 (L): HA 4.687 4.687 4.148 0.539 RESID 17 (L): CA 55.348 55.348 56.426 -1.078 RESID 17 (L): CB 44.157 44.157 42.228 1.929 RESID 17 (L): H 9.189 9.189 8.246 0.943 RESID 18 (G): N 102.200 102.200 104.175 -1.975 RESID 18 (G): CA 44.969 44.969 45.061 -0.092 RESID 18 (G): H 7.256 7.256 7.416 -0.160 RESID 19 (R): N 120.995 120.995 120.584 0.411 RESID 19 (R): HA 5.622 5.622 4.697 0.925 RESID 19 (R): CA 55.015 55.015 54.542 0.473 RESID 19 (R): CB 33.340 33.340 33.246 0.094 RESID 19 (R): H 8.320 8.320 8.264 0.056 RESID 20 (V): N 126.616 126.616 120.951 5.665 RESID 20 (V): HA 4.603 4.603 4.805 -0.202 RESID 20 (V): CA 59.941 59.941 61.350 -1.409 RESID 20 (V): CB 34.883 34.883 33.265 1.618 RESID 20 (V): H 9.364 9.364 7.816 1.548 RESID 21 (S): N 120.061 120.061 120.731 -0.670 RESID 21 (S): HA 5.515 5.515 4.970 0.545 RESID 21 (S): CA 55.317 55.317 56.512 -1.195 RESID 21 (S): CB 36.773 36.773 65.361 -28.588 RESID 21 (S): H 8.768 8.768 7.912 0.856 RESID 22 (F): N 118.878 118.878 117.705 1.173 RESID 22 (F): HA 5.237 5.237 5.042 0.195 RESID 22 (F): CA 55.688 55.688 56.831 -1.143 RESID 22 (F): CB 42.574 42.574 41.987 0.587 RESID 22 (F): H 9.508 9.508 8.600 0.908 RESID 23 (E): N 122.926 122.926 124.237 -1.311 RESID 23 (E): HA 4.749 4.749 4.330 0.419 RESID 23 (E): CA 54.949 54.949 55.477 -0.527 RESID 23 (E): CB 31.629 31.629 29.835 1.794 RESID 23 (E): H 8.740 8.740 8.995 -0.255 RESID 24 (L): N 122.262 122.262 127.881 -5.619 RESID 24 (L): HA 4.697 4.697 4.586 0.111 RESID 24 (L): CA 51.551 51.551 54.136 -2.585 RESID 24 (L): CB 43.120 43.120 42.549 0.571 RESID 24 (L): H 8.185 8.185 7.893 0.292 RESID 25 (F): N 124.423 124.423 124.785 -0.362 RESID 25 (F): HA 5.108 5.108 4.614 0.494 RESID 25 (F): CA 54.290 54.290 57.258 -2.968 RESID 25 (F): CB 35.961 35.961 36.499 -0.539 RESID 25 (F): H 8.815 8.815 9.279 -0.464 RESID 26 (A): N 128.683 128.683 125.841 2.842 RESID 26 (A): HA 3.771 3.771 4.335 -0.564 RESID 26 (A): CA 54.286 54.286 54.368 -0.082 RESID 26 (A): CB 18.625 18.625 18.386 0.239 RESID 26 (A): H 8.433 8.433 8.148 0.285 RESID 27 (D): N 114.069 114.069 117.777 -3.708 RESID 27 (D): HA 4.243 4.243 4.562 -0.319 RESID 27 (D): CA 55.328 55.328 56.404 -1.076 RESID 27 (D): CB 38.855 38.855 41.212 -2.357 RESID 27 (D): H 9.052 9.052 8.558 0.494 RESID 28 (K): N 117.763 117.763 117.060 0.703 RESID 28 (K): HA 4.571 4.571 4.464 0.107 RESID 28 (K): CA 56.232 56.232 56.941 -0.709 RESID 28 (K): CB 35.922 35.922 34.875 1.047 RESID 28 (K): H 7.545 7.545 8.047 -0.502 RESID 29 (V): N 114.212 114.212 114.972 -0.760 RESID 29 (V): HA 4.451 4.451 4.583 -0.132 RESID 29 (V): CA 58.089 58.089 58.937 -0.848 RESID 29 (V): CB 31.745 31.745 31.546 0.199 RESID 29 (V): H 8.368 8.368 8.239 0.129 RESID 30 (P): HA 4.395 4.395 4.247 0.148 RESID 30 (P): CA 66.083 66.083 65.533 0.550 RESID 30 (P): CB 31.304 31.304 32.238 -0.934 RESID 31 (K): N 123.500 123.500 117.305 6.195 RESID 31 (K): HA 4.007 4.007 4.121 -0.114 RESID 31 (K): CA 60.356 60.356 59.337 1.019 RESID 31 (K): CB 32.279 32.279 31.376 0.903 RESID 31 (K): H 10.663 10.663 8.660 2.003 RESID 32 (T): N 123.707 123.707 113.014 10.693 RESID 32 (T): HA 3.988 3.988 3.647 0.341 RESID 32 (T): CA 37.678 37.678 64.738 -27.060 RESID 32 (T): CB 38.883 38.883 68.411 -29.528 RESID 32 (T): H 10.283 10.283 7.250 3.033 RESID 33 (A): N 125.366 125.366 124.849 0.517 RESID 33 (A): HA 4.037 4.037 4.390 -0.353 RESID 33 (A): CA 55.867 55.867 55.553 0.314 RESID 33 (A): CB 18.235 18.235 18.378 -0.143 RESID 33 (A): H 9.281 9.281 8.487 0.794 RESID 34 (E): N 117.040 117.040 118.119 -1.079 RESID 34 (E): HA 4.509 4.509 3.888 0.621 RESID 34 (E): CA 57.886 57.886 60.349 -2.463 RESID 34 (E): CB 57.903 57.903 29.489 28.414 RESID 34 (E): H 8.027 8.027 8.597 -0.570 RESID 35 (N): N 115.398 115.398 118.091 -2.693 RESID 35 (N): HA 4.054 4.054 4.532 -0.478 RESID 35 (N): CA 56.631 56.631 56.273 0.358 RESID 35 (N): CB 39.465 39.465 38.316 1.149 RESID 35 (N): H 7.139 7.139 7.423 -0.284 RESID 36 (F): N 117.607 117.607 121.154 -3.547 RESID 36 (F): HA 4.109 4.109 4.272 -0.163 RESID 36 (F): CA 61.391 61.391 60.667 0.724 RESID 36 (F): CB 40.013 40.013 39.125 0.888 RESID 36 (F): H 7.012 7.012 7.734 -0.722 RESID 37 (R): N 120.804 120.804 119.971 0.833 RESID 37 (R): HA 3.632 3.632 3.894 -0.262 RESID 37 (R): CA 60.381 60.381 59.690 0.691 RESID 37 (R): CB 29.860 29.860 30.289 -0.429 RESID 37 (R): H 8.935 8.935 8.952 -0.017 RESID 38 (A): N 118.869 118.869 122.580 -3.711 RESID 38 (A): HA 4.069 4.069 4.200 -0.131 RESID 38 (A): CA 54.340 54.340 54.974 -0.634 RESID 38 (A): CB 18.235 18.235 18.343 -0.107 RESID 38 (A): H 8.687 8.687 8.297 0.390 RESID 39 (L): N 120.488 120.488 119.094 1.394 RESID 39 (L): HA 3.744 3.744 4.299 -0.555 RESID 39 (L): CA 57.115 57.115 57.179 -0.064 RESID 39 (L): CB 41.026 41.026 42.090 -1.064 RESID 39 (L): H 8.173 8.173 8.206 -0.033 RESID 40 (S): N 118.952 118.952 114.382 4.570 RESID 40 (S): HA 4.444 4.444 3.963 0.481 RESID 40 (S): CA 62.334 62.334 61.495 0.839 RESID 40 (S): CB 62.884 62.884 62.541 0.343 RESID 40 (S): H 7.900 7.900 8.189 -0.289 RESID 41 (T): N 108.208 108.208 110.287 -2.079 RESID 41 (T): HA 4.288 4.288 4.112 0.176 RESID 41 (T): CA 62.810 62.810 64.370 -1.560 RESID 41 (T): CB 69.221 69.221 69.177 0.044 RESID 41 (T): H 7.974 7.974 8.261 -0.287 RESID 42 (G): N 108.122 108.122 110.424 -2.302 RESID 42 (G): CA 45.757 45.757 45.925 -0.168 RESID 42 (G): H 7.582 7.582 7.774 -0.192 RESID 43 (E): N 118.454 118.454 119.941 -1.487 RESID 43 (E): HA 4.120 4.120 4.233 -0.113 RESID 43 (E): CA 58.357 58.357 57.695 0.662 RESID 43 (E): CB 29.942 29.942 29.547 0.394 RESID 43 (E): H 8.009 8.009 7.797 0.212 RESID 44 (K): N 118.055 118.055 120.046 -1.991 RESID 44 (K): HA 4.281 4.281 4.294 -0.013 RESID 44 (K): CA 54.120 54.120 54.699 -0.579 RESID 44 (K): CB 30.296 30.296 31.709 -1.413 RESID 44 (K): H 9.102 9.102 7.475 1.627 RESID 45 (G): N 105.305 105.305 106.570 -1.265 RESID 45 (G): CA 44.531 44.531 45.857 -1.326 RESID 45 (G): H 7.939 7.939 7.931 0.008 RESID 46 (F): N 113.461 113.461 113.949 -0.488 RESID 46 (F): HA 4.624 4.624 4.611 0.013 RESID 46 (F): CA 53.881 53.881 56.180 -2.299 RESID 46 (F): CB 39.468 39.468 38.725 0.743 RESID 46 (F): H 6.413 6.413 7.424 -1.011 RESID 47 (G): N 104.416 104.416 107.232 -2.816 RESID 47 (G): CA 45.458 45.458 44.906 0.552 RESID 47 (G): H 7.686 7.686 8.505 -0.819 RESID 48 (Y): N 113.530 113.530 120.665 -7.135 RESID 48 (Y): HA 4.208 4.208 4.609 -0.401 RESID 48 (Y): CA 57.039 57.039 57.424 -0.385 RESID 48 (Y): CB 38.419 38.419 39.115 -0.696 RESID 48 (Y): H 6.887 6.887 8.393 -1.506 RESID 49 (K): N 124.631 124.631 123.607 1.024 RESID 49 (K): HA 3.595 3.595 4.351 -0.756 RESID 49 (K): CA 60.882 60.882 55.597 5.285 RESID 49 (K): CB 31.168 31.168 30.521 0.647 RESID 49 (K): H 8.474 8.474 8.190 0.284 RESID 50 (G): N 117.591 117.591 107.412 10.179 RESID 50 (G): CA 45.041 45.041 45.297 -0.256 RESID 50 (G): H 9.482 9.482 7.881 1.601 RESID 51 (S): N 116.156 116.156 116.499 -0.343 RESID 51 (S): HA 4.658 4.658 5.013 -0.355 RESID 51 (S): CA 58.682 58.682 56.483 2.200 RESID 51 (S): CB 64.607 64.607 64.399 0.208 RESID 51 (S): H 8.397 8.397 8.237 0.160 RESID 52 (C): N 114.800 114.800 124.893 -10.093 RESID 52 (C): HA 5.895 5.895 5.318 0.577 RESID 52 (C): CA 55.965 55.965 56.465 -0.500 RESID 52 (C): CB 31.719 31.719 27.962 3.757 RESID 52 (C): H 9.858 9.858 8.965 0.893 RESID 53 (F): N 122.839 122.839 125.131 -2.292 RESID 53 (F): HA 4.853 4.853 4.560 0.293 RESID 53 (F): CA 58.083 58.083 58.263 -0.180 RESID 53 (F): CB 38.728 38.728 38.989 -0.261 RESID 53 (F): H 8.702 8.702 8.453 0.249 RESID 54 (H): N 119.944 119.944 120.049 -0.105 RESID 54 (H): HA 4.706 4.706 4.822 -0.116 RESID 54 (H): CA 56.985 56.985 55.183 1.802 RESID 54 (H): CB 31.344 31.344 30.298 1.046 RESID 54 (H): H 7.623 7.623 8.704 -1.081 RESID 55 (R): N 122.758 122.758 120.429 2.329 RESID 55 (R): HA 5.099 5.099 4.502 0.597 RESID 55 (R): CA 54.703 54.703 56.384 -1.681 RESID 55 (R): CB 33.771 33.771 31.408 2.363 RESID 55 (R): H 7.031 7.031 7.534 -0.503 RESID 56 (I): N 126.170 126.170 125.564 0.606 RESID 56 (I): HA 4.589 4.589 4.475 0.114 RESID 56 (I): CA 61.451 61.451 60.458 0.993 RESID 56 (I): CB 41.632 41.632 42.251 -0.619 RESID 56 (I): H 9.166 9.166 8.791 0.375 RESID 57 (I): N 127.731 127.731 127.052 0.679 RESID 57 (I): HA 5.197 5.197 4.618 0.579 RESID 57 (I): CA 57.614 57.614 57.867 -0.253 RESID 57 (I): CB 40.015 40.015 39.771 0.244 RESID 57 (I): H 8.718 8.718 8.203 0.515 RESID 58 (P): HA 4.324 4.324 4.556 -0.232 RESID 58 (P): CA 62.949 62.949 63.017 -0.067 RESID 58 (P): CB 31.911 31.911 29.934 1.977 RESID 59 (G): N 113.877 113.877 109.577 4.300 RESID 59 (G): CA 45.178 45.178 45.652 -0.474 RESID 59 (G): H 9.679 9.679 8.319 1.360 RESID 60 (F): N 118.955 118.955 122.806 -3.851 RESID 60 (F): HA 5.093 5.093 4.928 0.165 RESID 60 (F): CA 56.745 56.745 58.275 -1.530 RESID 60 (F): CB 39.693 39.693 43.041 -3.348 RESID 60 (F): H 8.095 8.095 7.881 0.214 RESID 61 (M): N 110.963 110.963 110.548 0.415 RESID 61 (M): HA 5.311 5.311 5.047 0.264 RESID 61 (M): CA 54.802 54.802 55.258 -0.456 RESID 61 (M): CB 34.892 34.892 33.746 1.146 RESID 61 (M): H 8.088 8.088 7.740 0.348 RESID 62 (C): N 114.627 114.627 120.539 -5.912 RESID 62 (C): HA 4.873 4.873 4.722 0.151 RESID 62 (C): CA 57.335 57.335 58.693 -1.358 RESID 62 (C): CB 60.060 60.060 29.616 30.444 RESID 62 (C): H 8.474 8.474 8.409 0.065 RESID 63 (Q): N 126.463 126.463 119.900 6.563 RESID 63 (Q): HA 5.376 5.376 4.863 0.513 RESID 63 (Q): CA 54.524 54.524 55.911 -1.387 RESID 63 (Q): CB 30.400 30.400 32.003 -1.603 RESID 63 (Q): H 9.651 9.651 8.527 1.124 RESID 64 (G): N 110.531 110.531 108.915 1.616 RESID 64 (G): CA 44.400 44.400 45.130 -0.730 RESID 64 (G): H 7.352 7.352 7.538 -0.186 RESID 65 (G): N 105.572 105.572 109.984 -4.412 RESID 65 (G): CA 46.425 46.425 44.920 1.504 RESID 65 (G): H 9.292 9.292 7.903 1.389 RESID 66 (D): N 123.656 123.656 123.023 0.633 RESID 66 (D): HA 4.290 4.290 5.049 -0.759 RESID 66 (D): CA 51.505 51.505 54.545 -3.040 RESID 66 (D): CB 38.702 38.702 42.850 -4.148 RESID 66 (D): H 9.910 9.910 8.110 1.800 RESID 67 (F): N 115.914 115.914 121.446 -5.532 RESID 67 (F): HA 4.597 4.597 4.877 -0.280 RESID 67 (F): CA 55.784 55.784 57.225 -1.441 RESID 67 (F): CB 39.357 39.357 41.789 -2.432 RESID 67 (F): H 6.624 6.624 8.231 -1.607 RESID 68 (T): N 108.853 108.853 113.887 -5.034 RESID 68 (T): HA 4.638 4.638 4.141 0.497 RESID 68 (T): CA 61.621 61.621 61.539 0.082 RESID 68 (T): CB 68.789 68.789 70.129 -1.340 RESID 68 (T): H 7.320 7.320 8.129 -0.809 RESID 69 (R): N 121.780 121.780 125.508 -3.728 RESID 69 (R): HA 4.362 4.362 4.237 0.125 RESID 69 (R): CA 55.028 55.028 56.503 -1.475 RESID 69 (R): CB 61.533 61.533 30.672 30.861 RESID 69 (R): H 8.655 8.655 8.369 0.286 RESID 70 (H): N 112.009 112.009 117.075 -5.066 RESID 70 (H): HA 4.398 4.398 4.695 -0.297 RESID 70 (H): CA 57.135 57.135 56.001 1.134 RESID 70 (H): CB 58.434 58.434 29.806 28.628 RESID 70 (H): H 6.838 6.838 8.401 -1.563 RESID 71 (N): N 112.340 112.340 117.715 -5.375 RESID 71 (N): HA 4.595 4.595 4.774 -0.179 RESID 71 (N): CA 52.160 52.160 53.703 -1.543 RESID 71 (N): CB 38.707 38.707 40.223 -1.516 RESID 71 (N): H 7.519 7.519 8.346 -0.827 RESID 72 (G): N 110.239 110.239 108.627 1.612 RESID 72 (G): CA 44.573 44.573 44.929 -0.356 RESID 72 (G): H 9.619 9.619 8.080 1.539 RESID 73 (T): N 111.802 111.802 110.481 1.321 RESID 73 (T): HA 4.487 4.487 4.485 0.002 RESID 73 (T): CA 62.070 62.070 61.439 0.631 RESID 73 (T): CB 40.762 40.762 69.731 -28.969 RESID 73 (T): H 7.930 7.930 7.866 0.064 RESID 74 (G): N 113.668 113.668 108.979 4.689 RESID 74 (G): CA 44.908 44.908 44.410 0.498 RESID 74 (G): H 8.669 8.669 7.416 1.253 RESID 75 (G): N 108.813 108.813 105.358 3.455 RESID 75 (G): CA 43.037 43.037 45.594 -2.557 RESID 75 (G): H 8.066 8.066 6.723 1.343 RESID 76 (K): N 115.526 115.526 117.405 -1.879 RESID 76 (K): HA 4.585 4.585 4.562 0.023 RESID 76 (K): CA 55.707 55.707 54.249 1.458 RESID 76 (K): CB 34.515 34.515 35.200 -0.685 RESID 76 (K): H 6.981 6.981 7.490 -0.509 RESID 77 (S): N 114.105 114.105 115.584 -1.479 RESID 77 (S): HA 5.185 5.185 4.525 0.660 RESID 77 (S): CA 56.816 56.816 58.819 -2.003 RESID 77 (S): CB 38.963 38.963 63.685 -24.723 RESID 78 (I): N 110.963 110.963 113.774 -2.811 RESID 78 (I): HA 4.170 4.170 4.373 -0.203 RESID 78 (I): CA 63.517 63.517 60.984 2.533 RESID 78 (I): CB 37.308 37.308 37.225 0.083 RESID 78 (I): H 8.557 8.557 8.287 0.270 RESID 79 (Y): N 120.472 120.472 119.538 0.934 RESID 79 (Y): HA 4.667 4.667 4.570 0.097 RESID 79 (Y): CA 56.147 56.147 59.399 -3.252 RESID 79 (Y): CB 38.725 38.725 40.771 -2.046 RESID 79 (Y): H 8.007 8.007 7.433 0.574 RESID 80 (G): N 106.402 106.402 103.610 2.792 RESID 80 (G): CA 43.748 43.748 46.368 -2.620 RESID 80 (G): H 7.115 7.115 7.976 -0.861 RESID 81 (E): N 122.838 122.838 118.209 4.629 RESID 81 (E): HA 3.946 3.946 4.558 -0.612 RESID 81 (E): CA 60.138 60.138 56.971 3.167 RESID 81 (E): CB 30.108 30.108 32.156 -2.048 RESID 81 (E): H 8.878 8.878 8.689 0.189 RESID 82 (K): HA 5.525 5.525 4.001 1.524 RESID 82 (K): CA 53.775 53.775 55.681 -1.905 RESID 82 (K): CB 36.311 36.311 32.511 3.800 RESID 82 (K): H 7.799 7.799 7.600 0.199 RESID 83 (F): N 116.432 116.432 117.309 -0.877 RESID 83 (F): HA 4.945 4.945 4.996 -0.051 RESID 83 (F): CA 55.737 55.737 56.088 -0.351 RESID 83 (F): CB 41.294 41.294 41.129 0.165 RESID 83 (F): H 9.147 9.147 8.341 0.806 RESID 84 (E): N 119.352 119.352 118.386 0.966 RESID 84 (E): HA 3.802 3.802 4.476 -0.674 RESID 84 (E): CA 56.197 56.197 54.584 1.613 RESID 84 (E): CB 29.105 29.105 32.203 -3.098 RESID 84 (E): H 9.252 9.252 8.562 0.690 RESID 85 (D): N 118.583 118.583 121.171 -2.588 RESID 85 (D): HA 4.226 4.226 4.401 -0.175 RESID 85 (D): CA 53.974 53.974 55.312 -1.338 RESID 85 (D): CB 40.785 40.785 41.127 -0.342 RESID 85 (D): H 8.593 8.593 8.641 -0.048 RESID 86 (E): N 131.488 131.488 125.973 5.515 RESID 86 (E): HA 3.795 3.795 4.077 -0.282 RESID 86 (E): CA 60.273 60.273 58.201 2.072 RESID 86 (E): CB 31.639 31.639 30.420 1.219 RESID 86 (E): H 9.461 9.461 8.593 0.868 RESID 87 (N): N 106.549 106.549 111.276 -4.727 RESID 87 (N): HA 4.130 4.130 3.970 0.160 RESID 87 (N): CA 52.589 52.589 52.090 0.499 RESID 87 (N): CB 39.349 39.349 38.760 0.589 RESID 87 (N): H 7.044 7.044 7.346 -0.302 RESID 88 (F): N 112.731 112.731 115.428 -2.697 RESID 88 (F): HA 5.927 5.927 4.896 1.031 RESID 88 (F): CA 55.688 55.688 56.382 -0.694 RESID 88 (F): CB 38.820 38.820 38.686 0.134 RESID 88 (F): H 8.319 8.319 8.110 0.209 RESID 89 (I): N 119.556 119.556 121.311 -1.755 RESID 89 (I): HA 3.652 3.652 3.830 -0.178 RESID 89 (I): CA 64.887 64.887 63.861 1.026 RESID 89 (I): CB 38.939 38.939 37.607 1.332 RESID 89 (I): H 8.302 8.302 7.916 0.386 RESID 90 (L): N 116.951 116.951 119.333 -2.382 RESID 90 (L): HA 4.456 4.456 4.341 0.115 RESID 90 (L): CA 54.185 54.185 53.260 0.925 RESID 90 (L): CB 41.910 41.910 40.512 1.398 RESID 90 (L): H 7.746 7.746 7.803 -0.057 RESID 91 (K): N 118.722 118.722 120.330 -1.608 RESID 91 (K): HA 4.628 4.628 4.008 0.621 RESID 91 (K): CA 54.315 54.315 55.722 -1.407 RESID 91 (K): CB 34.550 34.550 33.726 0.824 RESID 91 (K): H 8.057 8.057 7.788 0.269 RESID 92 (H): N 122.221 122.221 119.046 3.175 RESID 92 (H): HA 4.342 4.342 4.415 -0.073 RESID 92 (H): CA 56.756 56.756 56.206 0.550 RESID 92 (H): CB 25.895 25.895 27.256 -1.361 RESID 92 (H): H 10.706 10.706 8.353 2.353 RESID 93 (T): N 110.178 110.178 112.266 -2.088 RESID 93 (T): HA 4.004 4.004 4.383 -0.379 RESID 93 (T): CA 63.018 63.018 60.962 2.056 RESID 93 (T): CB 69.341 69.341 69.527 -0.186 RESID 93 (T): H 7.261 7.261 7.711 -0.450 RESID 94 (G): N 106.990 106.990 108.594 -1.604 RESID 94 (G): CA 45.454 45.454 44.149 1.305 RESID 94 (G): H 7.489 7.489 7.310 0.179 RESID 95 (P): HA 3.804 3.804 4.674 -0.870 RESID 95 (P): CA 62.539 62.539 62.597 -0.058 RESID 95 (P): CB 61.952 61.952 32.581 29.371 RESID 96 (G): N 109.908 109.908 108.160 1.748 RESID 96 (G): CA 44.829 44.829 45.618 -0.789 RESID 96 (G): H 9.271 9.271 8.520 0.751 RESID 97 (I): N 121.176 121.176 120.001 1.175 RESID 97 (I): HA 4.115 4.115 4.428 -0.313 RESID 97 (I): CA 59.311 59.311 59.176 0.135 RESID 97 (I): CB 37.758 37.758 38.913 -1.155 RESID 97 (I): H 6.765 6.765 7.326 -0.561 RESID 98 (L): N 128.477 128.477 126.203 2.274 RESID 98 (L): HA 4.998 4.998 4.899 0.100 RESID 98 (L): CA 53.233 53.233 53.311 -0.078 RESID 98 (L): CB 43.625 43.625 44.595 -0.970 RESID 98 (L): H 7.872 7.872 8.216 -0.344 RESID 99 (S): N 118.325 118.325 114.166 4.159 RESID 99 (S): HA 5.316 5.316 4.926 0.390 RESID 99 (S): CA 54.909 54.909 57.139 -2.230 RESID 99 (S): CB 65.380 65.380 64.800 0.580 RESID 99 (S): H 8.285 8.285 8.153 0.132 RESID 100 (M): N 122.826 122.826 118.419 4.407 RESID 100 (M): HA 5.259 5.259 4.523 0.736 RESID 100 (M): CA 53.800 53.800 54.225 -0.425 RESID 100 (M): CB 30.960 30.960 36.724 -5.763 RESID 100 (M): H 8.544 8.544 8.087 0.457 RESID 101 (A): N 125.971 125.971 122.065 3.906 RESID 101 (A): HA 4.276 4.276 4.645 -0.369 RESID 101 (A): CA 51.498 51.498 50.861 0.637 RESID 101 (A): CB 19.403 19.403 22.312 -2.909 RESID 101 (A): H 7.999 7.999 8.255 -0.256 RESID 102 (N): N 113.207 113.207 116.556 -3.349 RESID 102 (N): HA 4.576 4.576 4.747 -0.171 RESID 102 (N): CA 53.841 53.841 54.067 -0.226 RESID 102 (N): CB 40.379 40.379 39.099 1.280 RESID 102 (N): H 8.097 8.097 8.975 -0.878 RESID 103 (A): N 123.056 123.056 121.762 1.294 RESID 103 (A): HA 4.785 4.785 4.620 0.165 RESID 103 (A): CA 50.154 50.154 52.280 -2.126 RESID 103 (A): CB 19.029 19.029 19.378 -0.349 RESID 103 (A): H 8.787 8.787 8.055 0.732 RESID 104 (G): N 108.942 108.942 109.864 -0.922 RESID 104 (G): CA 43.409 43.409 44.991 -1.582 RESID 104 (G): H 8.111 8.111 8.521 -0.410 RESID 105 (P): HA 4.327 4.327 4.513 -0.186 RESID 105 (P): CA 63.883 63.883 63.473 0.410 RESID 105 (P): CB 31.902 31.902 31.364 0.538 RESID 106 (N): N 118.866 118.866 118.942 -0.076 RESID 106 (N): HA 3.997 3.997 4.441 -0.444 RESID 106 (N): CA 54.103 54.103 54.310 -0.207 RESID 106 (N): CB 36.992 36.992 37.678 -0.686 RESID 106 (N): H 8.866 8.866 8.585 0.281 RESID 107 (T): N 109.971 109.971 105.691 4.280 RESID 107 (T): HA 4.434 4.434 3.920 0.514 RESID 107 (T): CA 60.040 60.040 63.776 -3.736 RESID 107 (T): CB 39.196 39.196 68.070 -28.873 RESID 107 (T): H 10.165 10.165 8.588 1.577 RESID 108 (N): N 120.251 120.251 119.506 0.745 RESID 108 (N): HA 4.215 4.215 4.576 -0.361 RESID 108 (N): CA 55.448 55.448 53.780 1.668 RESID 108 (N): CB 39.600 39.600 37.115 2.485 RESID 108 (N): H 7.349 7.349 8.306 -0.957 RESID 109 (G): N 110.632 110.632 111.403 -0.771 RESID 109 (G): CA 46.039 46.039 46.136 -0.097 RESID 109 (G): H 9.188 9.188 8.205 0.983 RESID 110 (S): N 116.806 116.806 115.893 0.913 RESID 110 (S): HA 4.698 4.698 4.559 0.139 RESID 110 (S): CA 57.454 57.454 57.957 -0.503 RESID 110 (S): CB 65.964 65.964 63.859 2.105 RESID 110 (S): H 8.738 8.738 8.428 0.310 RESID 111 (Q): N 124.263 124.263 119.858 4.405 RESID 111 (Q): HA 5.168 5.168 4.403 0.765 RESID 111 (Q): CA 57.494 57.494 53.691 3.803 RESID 111 (Q): CB 31.632 31.632 27.722 3.910 RESID 111 (Q): H 8.388 8.388 7.898 0.490 RESID 112 (F): N 117.560 117.560 118.585 -1.025 RESID 112 (F): HA 5.714 5.714 3.877 1.837 RESID 112 (F): CA 55.447 55.447 57.143 -1.696 RESID 112 (F): CB 43.000 43.000 39.186 3.814 RESID 112 (F): H 8.058 8.058 6.871 1.187 RESID 113 (F): N 116.199 116.199 113.709 2.490 RESID 113 (F): HA 5.670 5.670 5.060 0.610 RESID 113 (F): CA 54.437 54.437 55.897 -1.460 RESID 113 (F): CB 42.617 42.617 41.517 1.100 RESID 113 (F): H 9.795 9.795 7.655 2.140 RESID 114 (I): N 118.391 118.391 120.773 -2.382 RESID 114 (I): HA 4.794 4.794 4.496 0.298 RESID 114 (I): CA 60.060 60.060 60.695 -0.635 RESID 114 (I): CB 40.162 40.162 38.584 1.578 RESID 114 (I): H 9.098 9.098 8.795 0.303 RESID 115 (C): N 125.271 125.271 127.761 -2.490 RESID 115 (C): HA 4.752 4.752 4.377 0.375 RESID 115 (C): CA 60.672 60.672 60.028 0.644 RESID 115 (C): CB 58.569 58.569 26.027 32.542 RESID 115 (C): H 9.597 9.597 8.576 1.021 RESID 116 (T): N 115.478 115.478 115.793 -0.315 RESID 116 (T): HA 4.324 4.324 4.088 0.236 RESID 116 (T): CA 60.720 60.720 63.902 -3.182 RESID 116 (T): CB 66.502 66.502 68.914 -2.412 RESID 116 (T): H 8.947 8.947 8.463 0.484 RESID 117 (A): N 121.996 121.996 123.516 -1.520 RESID 117 (A): HA 4.358 4.358 4.502 -0.144 RESID 117 (A): CA 50.511 50.511 50.746 -0.235 RESID 117 (A): CB 22.608 22.608 21.435 1.173 RESID 117 (A): H 7.602 7.602 7.399 0.203 RESID 118 (K): N 119.550 119.550 120.746 -1.196 RESID 118 (K): HA 3.779 3.779 3.969 -0.190 RESID 118 (K): CA 57.664 57.664 57.318 0.346 RESID 118 (K): CB 32.499 32.499 31.423 1.076 RESID 118 (K): H 8.690 8.690 8.506 0.184 RESID 119 (T): N 118.759 118.759 118.203 0.556 RESID 119 (T): HA 3.623 3.623 1.867 1.756 RESID 119 (T): CA 57.088 57.088 58.512 -1.424 RESID 119 (T): H 7.328 7.328 7.866 -0.538 RESID 120 (E): N 124.407 124.407 122.061 2.346 RESID 120 (E): HA 4.120 4.120 4.085 0.035 RESID 120 (E): CA 59.072 59.072 58.377 0.695 RESID 120 (E): H 9.092 9.092 7.228 1.864 RESID 121 (W): N 117.495 117.495 117.619 -0.124 RESID 121 (W): HA 4.653 4.653 4.414 0.239 RESID 121 (W): CA 59.461 59.461 57.710 1.751 RESID 121 (W): CB 26.750 26.750 27.704 -0.955 RESID 121 (W): H 7.251 7.251 7.306 -0.055 RESID 122 (L): N 119.528 119.528 118.869 0.659 RESID 122 (L): HA 4.251 4.251 4.038 0.213 RESID 122 (L): CA 54.500 54.500 56.313 -1.813 RESID 122 (L): CB 38.899 38.899 41.264 -2.365 RESID 122 (L): H 7.019 7.019 6.882 0.137 RESID 123 (D): N 121.832 121.832 116.906 4.926 RESID 123 (D): HA 5.165 5.165 4.328 0.837 RESID 123 (D): CA 55.856 55.856 55.261 0.595 RESID 123 (D): CB 39.372 39.372 40.024 -0.652 RESID 123 (D): H 7.607 7.607 7.943 -0.336 RESID 124 (G): N 110.836 110.836 106.138 4.698 RESID 124 (G): CA 45.023 45.023 45.885 -0.862 RESID 124 (G): H 9.522 9.522 8.567 0.955 RESID 125 (K): N 115.016 115.016 117.790 -2.774 RESID 125 (K): HA 4.109 4.109 4.101 0.008 RESID 125 (K): CA 56.248 56.248 56.633 -0.384 RESID 125 (K): CB 35.389 35.389 32.381 3.008 RESID 125 (K): H 7.727 7.727 8.353 -0.626 RESID 126 (H): N 119.223 119.223 113.800 5.423 RESID 126 (H): HA 4.799 4.799 5.012 -0.213 RESID 126 (H): CA 54.559 54.559 55.002 -0.443 RESID 126 (H): H 7.571 7.571 7.606 -0.035 RESID 127 (V): N 124.730 124.730 120.703 4.027 RESID 127 (V): HA 4.258 4.258 4.341 -0.083 RESID 127 (V): CA 63.647 63.647 61.185 2.462 RESID 127 (V): CB 33.416 33.416 33.665 -0.249 RESID 127 (V): H 8.474 8.474 8.366 0.108 RESID 128 (V): N 132.814 132.814 127.483 5.331 RESID 128 (V): HA 4.150 4.150 4.440 -0.290 RESID 128 (V): CB 31.369 31.369 32.872 -1.503 RESID 128 (V): H 9.470 9.470 8.719 0.751 RESID 129 (F): N 117.478 117.478 121.233 -3.755 RESID 129 (F): HA 5.253 5.253 4.888 0.365 RESID 129 (F): CA 55.907 55.907 56.338 -0.431 RESID 129 (F): CB 42.456 42.456 40.104 2.352 RESID 129 (F): H 8.086 8.086 7.804 0.282 RESID 130 (G): N 110.497 110.497 107.743 2.754 RESID 130 (G): CA 46.394 46.394 45.175 1.219 RESID 130 (G): H 7.297 7.297 7.470 -0.173 RESID 131 (K): N 115.059 115.059 118.091 -3.032 RESID 131 (K): HA 5.207 5.207 4.619 0.588 RESID 131 (K): CA 54.795 54.795 55.183 -0.388 RESID 131 (K): CB 35.852 35.852 35.762 0.090 RESID 131 (K): H 8.353 8.353 8.128 0.225 RESID 132 (V): N 123.802 123.802 125.699 -1.897 RESID 132 (V): HA 3.888 3.888 3.822 0.066 RESID 132 (V): CA 63.947 63.947 63.943 0.004 RESID 132 (V): CB 32.547 32.547 30.534 2.013 RESID 132 (V): H 9.015 9.015 8.492 0.523 RESID 133 (K): N 131.324 131.324 128.289 3.035 RESID 133 (K): HA 4.424 4.424 4.145 0.279 RESID 133 (K): CA 56.659 56.659 57.029 -0.370 RESID 133 (K): CB 33.867 33.867 33.585 0.282 RESID 133 (K): H 9.469 9.469 8.756 0.713 RESID 134 (E): N 118.178 118.178 116.474 1.704 RESID 134 (E): HA 4.559 4.559 4.379 0.180 RESID 134 (E): CA 55.148 55.148 55.922 -0.774 RESID 134 (E): CB 32.736 32.736 32.467 0.270 RESID 134 (E): H 7.543 7.543 7.559 -0.016 RESID 135 (G): N 107.767 107.767 109.345 -1.578 RESID 135 (G): CA 45.867 45.867 45.270 0.597 RESID 135 (G): H 8.693 8.693 8.922 -0.229 RESID 136 (M): N 122.307 122.307 119.631 2.676 RESID 136 (M): HA 4.437 4.437 4.069 0.368 RESID 136 (M): CA 56.659 56.659 56.437 0.222 RESID 136 (M): CB 30.025 30.025 31.909 -1.884 RESID 136 (M): H 8.790 8.790 8.456 0.334 RESID 137 (N): N 114.221 114.221 117.531 -3.310 RESID 137 (N): HA 4.450 4.450 4.447 0.003 RESID 137 (N): CA 55.926 55.926 55.802 0.124 RESID 137 (N): CB 35.817 35.817 37.484 -1.667 RESID 137 (N): H 8.849 8.849 8.586 0.263 RESID 138 (I): N 123.949 123.949 119.744 4.205 RESID 138 (I): HA 3.750 3.750 3.896 -0.146 RESID 138 (I): CA 61.331 61.331 63.183 -1.852 RESID 138 (I): CB 34.340 34.340 36.880 -2.540 RESID 138 (I): H 7.642 7.642 7.825 -0.183 RESID 139 (V): N 121.654 121.654 119.756 1.898 RESID 139 (V): HA 3.844 3.844 3.596 0.248 RESID 139 (V): CA 66.031 66.031 66.876 -0.845 RESID 139 (V): CB 30.976 30.976 31.229 -0.253 RESID 139 (V): H 7.244 7.244 7.360 -0.116 RESID 140 (E): N 117.078 117.078 118.643 -1.565 RESID 140 (E): HA 4.043 4.043 4.035 0.008 RESID 140 (E): CA 59.162 59.162 59.071 0.091 RESID 140 (E): CB 29.419 29.419 29.533 -0.114 RESID 140 (E): H 8.291 8.291 7.663 0.628 RESID 141 (A): N 120.813 120.813 122.252 -1.439 RESID 141 (A): HA 4.061 4.061 4.106 -0.045 RESID 141 (A): CA 54.729 54.729 54.782 -0.053 RESID 141 (A): CB 18.016 18.016 18.418 -0.402 RESID 141 (A): H 7.495 7.495 7.273 0.222 RESID 142 (M): N 117.301 117.301 117.656 -0.355 RESID 142 (M): HA 3.938 3.938 4.251 -0.313 RESID 142 (M): CA 59.610 59.610 59.224 0.386 RESID 142 (M): CB 33.678 33.678 32.201 1.477 RESID 142 (M): H 8.259 8.259 7.831 0.428 RESID 143 (E): N 116.052 116.052 118.047 -1.995 RESID 143 (E): HA 3.716 3.716 4.109 -0.393 RESID 143 (E): CA 59.182 59.182 59.153 0.029 RESID 143 (E): CB 30.271 30.271 28.731 1.540 RESID 143 (E): H 7.832 7.832 8.002 -0.170 RESID 144 (R): N 114.357 114.357 119.250 -4.893 RESID 144 (R): HA 3.922 3.922 4.036 -0.114 RESID 144 (R): CA 57.542 57.542 57.902 -0.360 RESID 144 (R): CB 29.303 29.303 29.146 0.157 RESID 144 (R): H 7.034 7.034 7.296 -0.262 RESID 145 (F): N 115.146 115.146 116.615 -1.469 RESID 145 (F): HA 4.793 4.793 4.852 -0.059 RESID 145 (F): CA 57.614 57.614 56.761 0.853 RESID 145 (F): CB 38.913 38.913 39.114 -0.201 RESID 145 (F): H 7.624 7.624 8.089 -0.465 RESID 146 (G): N 104.498 104.498 107.286 -2.788 RESID 146 (G): CA 44.149 44.149 43.647 0.502 RESID 146 (G): H 7.514 7.514 7.386 0.128 RESID 147 (S): N 109.815 109.815 114.233 -4.418 RESID 147 (S): HA 4.755 4.755 4.663 0.092 RESID 147 (S): CA 58.033 58.033 56.216 1.817 RESID 147 (S): H 8.190 8.190 8.114 0.076 RESID 148 (R): N 119.789 119.789 127.441 -7.652 RESID 148 (R): HA 4.167 4.167 4.245 -0.078 RESID 148 (R): CA 59.491 59.491 56.843 2.648 RESID 148 (R): CB 29.662 29.662 27.616 2.046 RESID 148 (R): H 8.795 8.795 8.828 -0.033 RESID 149 (N): N 111.378 111.378 119.369 -7.991 RESID 149 (N): HA 4.834 4.834 4.727 0.107 RESID 149 (N): CA 52.120 52.120 53.273 -1.153 RESID 149 (N): CB 38.241 38.241 40.031 -1.790 RESID 149 (N): H 7.841 7.841 8.680 -0.839 RESID 150 (G): N 109.893 109.893 110.098 -0.205 RESID 150 (G): CA 44.897 44.897 45.500 -0.603 RESID 150 (G): H 8.040 8.040 8.019 0.021 RESID 151 (K): N 119.608 119.608 123.121 -3.513 RESID 151 (K): HA 4.405 4.405 4.282 0.123 RESID 151 (K): CA 57.045 57.045 57.500 -0.455 RESID 151 (K): CB 32.269 32.269 33.050 -0.781 RESID 151 (K): H 7.525 7.525 8.240 -0.715 RESID 152 (T): N 116.317 116.317 110.032 6.285 RESID 152 (T): HA 5.532 5.532 4.691 0.841 RESID 152 (T): CA 59.953 59.953 60.160 -0.207 RESID 152 (T): CB 71.108 71.108 71.495 -0.387 RESID 152 (T): H 8.823 8.823 8.132 0.691 RESID 153 (S): N 116.804 116.804 116.344 0.460 RESID 153 (S): HA 4.456 4.456 4.388 0.068 RESID 153 (S): CA 58.712 58.712 60.959 -2.247 RESID 153 (S): CB 63.477 63.477 63.815 -0.337 RESID 153 (S): H 9.412 9.412 8.756 0.656 RESID 154 (K): N 119.068 119.068 120.229 -1.161 RESID 154 (K): HA 4.532 4.532 4.378 0.154 RESID 154 (K): CA 54.400 54.400 55.716 -1.316 RESID 154 (K): CB 38.406 38.406 33.652 4.754 RESID 154 (K): H 7.527 7.527 7.564 -0.037 RESID 155 (K): N 121.541 121.541 121.427 0.114 RESID 155 (K): HA 4.313 4.313 4.586 -0.273 RESID 155 (K): CA 56.147 56.147 55.093 1.054 RESID 155 (K): CB 31.988 31.988 32.726 -0.738 RESID 155 (K): H 8.791 8.791 8.381 0.410 RESID 156 (I): N 133.980 133.980 129.753 4.227 RESID 156 (I): HA 5.093 5.093 4.946 0.147 RESID 156 (I): CA 59.264 59.264 60.642 -1.378 RESID 156 (I): CB 36.840 36.840 37.837 -0.997 RESID 156 (I): H 9.606 9.606 9.038 0.568 RESID 157 (T): N 116.977 116.977 121.471 -4.494 RESID 157 (T): HA 5.274 5.274 5.626 -0.352 RESID 157 (T): CA 59.475 59.475 59.356 0.119 RESID 157 (T): CB 72.475 72.475 72.176 0.299 RESID 157 (T): H 9.233 9.233 9.029 0.204 RESID 158 (I): N 121.529 121.529 122.022 -0.493 RESID 158 (I): HA 4.242 4.242 5.002 -0.760 RESID 158 (I): CA 60.868 60.868 58.692 2.176 RESID 158 (I): CB 36.790 36.790 36.338 0.452 RESID 158 (I): H 8.580 8.580 8.579 0.001 RESID 159 (A): N 132.313 132.313 131.537 0.776 RESID 159 (A): HA 4.124 4.124 4.300 -0.176 RESID 159 (A): CA 54.073 54.073 53.569 0.504 RESID 159 (A): CB 19.013 19.013 19.971 -0.958 RESID 159 (A): H 8.873 8.873 8.558 0.315 RESID 160 (D): N 111.257 111.257 117.028 -5.771 RESID 160 (D): HA 4.890 4.890 4.762 0.128 RESID 160 (D): CA 52.639 52.639 53.559 -0.920 RESID 160 (D): CB 43.587 43.587 43.571 0.016 RESID 160 (D): H 8.066 8.066 8.077 -0.011 RESID 161 (C): N 115.837 115.837 116.998 -1.161 RESID 161 (C): HA 4.544 4.544 3.477 1.067 RESID 161 (C): CA 55.148 55.148 56.013 -0.865 RESID 161 (C): CB 31.137 31.137 31.126 0.011 RESID 161 (C): H 8.591 8.591 8.281 0.310 RESID 162 (G): N 103.888 103.888 107.653 -3.765 RESID 162 (G): CA 45.349 45.349 44.711 0.638 RESID 162 (G): H 6.844 6.844 6.732 0.112 RESID 163 (Q): N 120.718 120.718 120.688 0.030 RESID 163 (Q): HA 5.069 5.069 4.686 0.383 RESID 163 (Q): CA 54.809 54.809 56.629 -1.820 RESID 163 (Q): CB 30.590 30.590 29.409 1.181 RESID 163 (Q): H 9.066 9.066 8.465 0.601 RESID 164 (L): N 125.816 125.816 126.979 -1.163 RESID 164 (L): HA 4.607 4.607 4.398 0.209 RESID 164 (L): CA 54.739 54.739 56.178 -1.439 RESID 164 (L): CB 43.362 43.362 41.942 1.420 RESID 164 (L): H 8.593 8.593 9.102 -0.509 N HA C CA CB H RESID 3 (N): 3.928 0.311 ----- -1.451 -0.646 0.328 RESID 4 (P): ----- 0.314 ----- -0.517 0.630 ----- RESID 5 (T): -0.443 0.877 ----- -0.310 -30.662 0.725 RESID 6 (V): -2.276 -0.120 ----- -0.260 0.756 0.617 RESID 7 (F): -4.039 0.784 ----- -0.297 1.942 0.695 RESID 8 (F): -3.675 0.378 ----- -3.691 1.608 0.908 RESID 9 (D): -2.497 0.597 ----- -0.580 -0.390 0.105 RESID 10 (I): -2.054 0.694 ----- -2.052 0.463 1.103 RESID 11 (A): 0.818 0.263 ----- 0.302 31.140 0.310 RESID 12 (V): -7.284 -0.133 ----- -0.863 1.281 0.305 RESID 13 (D): 2.140 0.014 ----- 0.329 -0.168 0.849 RESID 14 (G): -2.116 ----- ----- -0.248 ----- -0.210 RESID 15 (E): 2.235 0.103 ----- 0.362 0.638 0.453 RESID 16 (P): ----- -0.733 ----- 1.829 30.329 ----- RESID 17 (L): 0.882 0.539 ----- -1.078 1.929 0.943 RESID 18 (G): -1.975 ----- ----- -0.092 ----- -0.160 RESID 19 (R): 0.411 0.925 ----- 0.473 0.094 0.056 RESID 20 (V): 5.665 -0.202 ----- -1.409 1.618 1.548 RESID 21 (S): -0.670 0.545 ----- -1.195 -28.588 0.856 RESID 22 (F): 1.173 0.195 ----- -1.143 0.587 0.908 RESID 23 (E): -1.311 0.419 ----- -0.527 1.794 -0.255 RESID 24 (L): -5.619 0.111 ----- -2.585 0.571 0.292 RESID 25 (F): -0.362 0.494 ----- -2.968 -0.539 -0.464 RESID 26 (A): 2.842 -0.564 ----- -0.082 0.239 0.285 RESID 27 (D): -3.708 -0.319 ----- -1.076 -2.357 0.494 RESID 28 (K): 0.703 0.107 ----- -0.709 1.047 -0.502 RESID 29 (V): -0.760 -0.132 ----- -0.848 0.199 0.129 RESID 30 (P): ----- 0.148 ----- 0.550 -0.934 ----- RESID 31 (K): 6.195 -0.114 ----- 1.019 0.903 2.003 RESID 32 (T): 10.693 0.341 ----- -27.060 -29.528 3.033 RESID 33 (A): 0.517 -0.353 ----- 0.314 -0.143 0.794 RESID 34 (E): -1.079 0.621 ----- -2.463 28.414 -0.570 RESID 35 (N): -2.693 -0.478 ----- 0.358 1.149 -0.284 RESID 36 (F): -3.547 -0.163 ----- 0.724 0.888 -0.722 RESID 37 (R): 0.833 -0.262 ----- 0.691 -0.429 -0.017 RESID 38 (A): -3.711 -0.131 ----- -0.634 -0.107 0.390 RESID 39 (L): 1.394 -0.555 ----- -0.064 -1.064 -0.033 RESID 40 (S): 4.570 0.481 ----- 0.839 0.343 -0.289 RESID 41 (T): -2.079 0.176 ----- -1.560 0.044 -0.287 RESID 42 (G): -2.302 ----- ----- -0.168 ----- -0.192 RESID 43 (E): -1.487 -0.113 ----- 0.662 0.394 0.212 RESID 44 (K): -1.991 -0.013 ----- -0.579 -1.413 1.627 RESID 45 (G): -1.265 ----- ----- -1.326 ----- 0.008 RESID 46 (F): -0.488 0.013 ----- -2.299 0.743 -1.011 RESID 47 (G): -2.816 ----- ----- 0.552 ----- -0.819 RESID 48 (Y): -7.135 -0.401 ----- -0.385 -0.696 -1.506 RESID 49 (K): 1.024 -0.756 ----- 5.285 0.647 0.284 RESID 50 (G): 10.179 ----- ----- -0.256 ----- 1.601 RESID 51 (S): -0.343 -0.355 ----- 2.200 0.208 0.160 RESID 52 (C): -10.093 0.577 ----- -0.500 3.757 0.893 RESID 53 (F): -2.292 0.293 ----- -0.180 -0.261 0.249 RESID 54 (H): -0.105 -0.116 ----- 1.802 1.046 -1.081 RESID 55 (R): 2.329 0.597 ----- -1.681 2.363 -0.503 RESID 56 (I): 0.606 0.114 ----- 0.993 -0.619 0.375 RESID 57 (I): 0.679 0.579 ----- -0.253 0.244 0.515 RESID 58 (P): ----- -0.232 ----- -0.067 1.977 ----- RESID 59 (G): 4.300 ----- ----- -0.474 ----- 1.360 RESID 60 (F): -3.851 0.165 ----- -1.530 -3.348 0.214 RESID 61 (M): 0.415 0.264 ----- -0.456 1.146 0.348 RESID 62 (C): -5.912 0.151 ----- -1.358 30.444 0.065 RESID 63 (Q): 6.563 0.513 ----- -1.387 -1.603 1.124 RESID 64 (G): 1.616 ----- ----- -0.730 ----- -0.186 RESID 65 (G): -4.412 ----- ----- 1.504 ----- 1.389 RESID 66 (D): 0.633 -0.759 ----- -3.040 -4.148 1.800 RESID 67 (F): -5.532 -0.280 ----- -1.441 -2.432 -1.607 RESID 68 (T): -5.034 0.497 ----- 0.082 -1.340 -0.809 RESID 69 (R): -3.728 0.125 ----- -1.475 30.861 0.286 RESID 70 (H): -5.066 -0.297 ----- 1.134 28.628 -1.563 RESID 71 (N): -5.375 -0.179 ----- -1.543 -1.516 -0.827 RESID 72 (G): 1.612 ----- ----- -0.356 ----- 1.539 RESID 73 (T): 1.321 0.002 ----- 0.631 -28.969 0.064 RESID 74 (G): 4.689 ----- ----- 0.498 ----- 1.253 RESID 75 (G): 3.455 ----- ----- -2.557 ----- 1.343 RESID 76 (K): -1.879 0.023 ----- 1.458 -0.685 -0.509 RESID 77 (S): -1.479 0.660 ----- -2.003 -24.723 ----- RESID 78 (I): -2.811 -0.203 ----- 2.533 0.083 0.270 RESID 79 (Y): 0.934 0.097 ----- -3.252 -2.046 0.574 RESID 80 (G): 2.792 ----- ----- -2.620 ----- -0.861 RESID 81 (E): 4.629 -0.612 ----- 3.167 -2.048 0.189 RESID 82 (K): ----- 1.524 ----- -1.905 3.800 0.199 RESID 83 (F): -0.877 -0.051 ----- -0.351 0.165 0.806 RESID 84 (E): 0.966 -0.674 ----- 1.613 -3.098 0.690 RESID 85 (D): -2.588 -0.175 ----- -1.338 -0.342 -0.048 RESID 86 (E): 5.515 -0.282 ----- 2.072 1.219 0.868 RESID 87 (N): -4.727 0.160 ----- 0.499 0.589 -0.302 RESID 88 (F): -2.697 1.031 ----- -0.694 0.134 0.209 RESID 89 (I): -1.755 -0.178 ----- 1.026 1.332 0.386 RESID 90 (L): -2.382 0.115 ----- 0.925 1.398 -0.057 RESID 91 (K): -1.608 0.621 ----- -1.407 0.824 0.269 RESID 92 (H): 3.175 -0.073 ----- 0.550 -1.361 2.353 RESID 93 (T): -2.088 -0.379 ----- 2.056 -0.186 -0.450 RESID 94 (G): -1.604 ----- ----- 1.305 ----- 0.179 RESID 95 (P): ----- -0.870 ----- -0.058 29.371 ----- RESID 96 (G): 1.748 ----- ----- -0.789 ----- 0.751 RESID 97 (I): 1.175 -0.313 ----- 0.135 -1.155 -0.561 RESID 98 (L): 2.274 0.100 ----- -0.078 -0.970 -0.344 RESID 99 (S): 4.159 0.390 ----- -2.230 0.580 0.132 RESID 100 (M): 4.407 0.736 ----- -0.425 -5.763 0.457 RESID 101 (A): 3.906 -0.369 ----- 0.637 -2.909 -0.256 RESID 102 (N): -3.349 -0.171 ----- -0.226 1.280 -0.878 RESID 103 (A): 1.294 0.165 ----- -2.126 -0.349 0.732 RESID 104 (G): -0.922 ----- ----- -1.582 ----- -0.410 RESID 105 (P): ----- -0.186 ----- 0.410 0.538 ----- RESID 106 (N): -0.076 -0.444 ----- -0.207 -0.686 0.281 RESID 107 (T): 4.280 0.514 ----- -3.736 -28.873 1.577 RESID 108 (N): 0.745 -0.361 ----- 1.668 2.485 -0.957 RESID 109 (G): -0.771 ----- ----- -0.097 ----- 0.983 RESID 110 (S): 0.913 0.139 ----- -0.503 2.105 0.310 RESID 111 (Q): 4.405 0.765 ----- 3.803 3.910 0.490 RESID 112 (F): -1.025 1.837 ----- -1.696 3.814 1.187 RESID 113 (F): 2.490 0.610 ----- -1.460 1.100 2.140 RESID 114 (I): -2.382 0.298 ----- -0.635 1.578 0.303 RESID 115 (C): -2.490 0.375 ----- 0.644 32.542 1.021 RESID 116 (T): -0.315 0.236 ----- -3.182 -2.412 0.484 RESID 117 (A): -1.520 -0.144 ----- -0.235 1.173 0.203 RESID 118 (K): -1.196 -0.190 ----- 0.346 1.076 0.184 RESID 119 (T): 0.556 1.756 ----- -1.424 ----- -0.538 RESID 120 (E): 2.346 0.035 ----- 0.695 ----- 1.864 RESID 121 (W): -0.124 0.239 ----- 1.751 -0.955 -0.055 RESID 122 (L): 0.659 0.213 ----- -1.813 -2.365 0.137 RESID 123 (D): 4.926 0.837 ----- 0.595 -0.652 -0.336 RESID 124 (G): 4.698 ----- ----- -0.862 ----- 0.955 RESID 125 (K): -2.774 0.008 ----- -0.384 3.008 -0.626 RESID 126 (H): 5.423 -0.213 ----- -0.443 ----- -0.035 RESID 127 (V): 4.027 -0.083 ----- 2.462 -0.249 0.108 RESID 128 (V): 5.331 -0.290 ----- ----- -1.503 0.751 RESID 129 (F): -3.755 0.365 ----- -0.431 2.352 0.282 RESID 130 (G): 2.754 ----- ----- 1.219 ----- -0.173 RESID 131 (K): -3.032 0.588 ----- -0.388 0.090 0.225 RESID 132 (V): -1.897 0.066 ----- 0.004 2.013 0.523 RESID 133 (K): 3.035 0.279 ----- -0.370 0.282 0.713 RESID 134 (E): 1.704 0.180 ----- -0.774 0.270 -0.016 RESID 135 (G): -1.578 ----- ----- 0.597 ----- -0.229 RESID 136 (M): 2.676 0.368 ----- 0.222 -1.884 0.334 RESID 137 (N): -3.310 0.003 ----- 0.124 -1.667 0.263 RESID 138 (I): 4.205 -0.146 ----- -1.852 -2.540 -0.183 RESID 139 (V): 1.898 0.248 ----- -0.845 -0.253 -0.116 RESID 140 (E): -1.565 0.008 ----- 0.091 -0.114 0.628 RESID 141 (A): -1.439 -0.045 ----- -0.053 -0.402 0.222 RESID 142 (M): -0.355 -0.313 ----- 0.386 1.477 0.428 RESID 143 (E): -1.995 -0.393 ----- 0.029 1.540 -0.170 RESID 144 (R): -4.893 -0.114 ----- -0.360 0.157 -0.262 RESID 145 (F): -1.469 -0.059 ----- 0.853 -0.201 -0.465 RESID 146 (G): -2.788 ----- ----- 0.502 ----- 0.128 RESID 147 (S): -4.418 0.092 ----- 1.817 ----- 0.076 RESID 148 (R): -7.652 -0.078 ----- 2.648 2.046 -0.033 RESID 149 (N): -7.991 0.107 ----- -1.153 -1.790 -0.839 RESID 150 (G): -0.205 ----- ----- -0.603 ----- 0.021 RESID 151 (K): -3.513 0.123 ----- -0.455 -0.781 -0.715 RESID 152 (T): 6.285 0.841 ----- -0.207 -0.387 0.691 RESID 153 (S): 0.460 0.068 ----- -2.247 -0.337 0.656 RESID 154 (K): -1.161 0.154 ----- -1.316 4.754 -0.037 RESID 155 (K): 0.114 -0.273 ----- 1.054 -0.738 0.410 RESID 156 (I): 4.227 0.147 ----- -1.378 -0.997 0.568 RESID 157 (T): -4.494 -0.352 ----- 0.119 0.299 0.204 RESID 158 (I): -0.493 -0.760 ----- 2.176 0.452 0.001 RESID 159 (A): 0.776 -0.176 ----- 0.504 -0.958 0.315 RESID 160 (D): -5.771 0.128 ----- -0.920 0.016 -0.011 RESID 161 (C): -1.161 1.067 ----- -0.865 0.011 0.310 RESID 162 (G): -3.765 ----- ----- 0.638 ----- 0.112 RESID 163 (Q): 0.030 0.383 ----- -1.820 1.181 0.601 RESID 164 (L): -1.163 0.209 ----- -1.439 1.420 -0.509 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 155 Average Difference: 0.284 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 186 Average Difference: -0.091 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.558 ppm Count: 162 Average Difference: 0.427 +/- 2.530 ppm DATA CS_STAT_INFO CB RMS: 9.609 ppm Count: 136 Average Difference: -0.621 +/- 9.625 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 155 Average Difference: -0.256 +/- 0.739 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.319 -0.143 RESID 2 (V): CA 61.492 61.492 62.509 -1.017 RESID 2 (V): CB 33.126 33.126 33.656 -0.530 RESID 3 (N): N 126.515 126.515 124.797 1.718 RESID 3 (N): HA 5.137 5.137 4.989 0.148 RESID 3 (N): CA 51.008 51.008 50.948 0.060 RESID 3 (N): CB 37.799 37.799 39.005 -1.206 RESID 3 (N): H 8.600 8.600 8.382 0.218 RESID 4 (P): HA 4.753 4.753 4.623 0.130 RESID 4 (P): CA 62.669 62.669 62.983 -0.313 RESID 4 (P): CB 33.138 33.138 32.838 0.300 RESID 5 (T): N 114.826 114.826 116.726 -1.900 RESID 5 (T): HA 5.716 5.716 5.102 0.614 RESID 5 (T): CA 60.698 60.698 61.321 -0.623 RESID 5 (T): CB 41.142 41.142 71.382 -30.240 RESID 5 (T): H 8.771 8.771 8.167 0.604 RESID 6 (V): N 120.113 120.113 121.358 -1.245 RESID 6 (V): HA 5.339 5.339 5.214 0.125 RESID 6 (V): CA 58.797 58.797 58.560 0.237 RESID 6 (V): CB 36.135 36.135 35.547 0.588 RESID 6 (V): H 8.741 8.741 8.519 0.222 RESID 7 (F): N 118.968 118.968 116.172 2.796 RESID 7 (F): HA 5.895 5.895 5.466 0.429 RESID 7 (F): CA 55.688 55.688 55.700 -0.012 RESID 7 (F): CB 43.043 43.043 42.588 0.455 RESID 7 (F): H 8.954 8.954 7.676 1.278 RESID 8 (F): N 116.774 116.774 118.070 -1.296 RESID 8 (F): HA 5.317 5.317 4.295 1.022 RESID 8 (F): CA 53.423 53.423 57.220 -3.797 RESID 8 (F): CB 42.870 42.870 41.218 1.652 RESID 8 (F): H 9.540 9.540 8.139 1.401 RESID 9 (D): N 123.959 123.959 124.559 -0.600 RESID 9 (D): HA 5.533 5.533 4.647 0.886 RESID 9 (D): CA 54.765 54.765 55.214 -0.449 RESID 9 (D): CB 41.313 41.313 41.085 0.228 RESID 9 (D): H 9.266 9.266 8.424 0.842 RESID 10 (I): N 124.122 124.122 126.463 -2.341 RESID 10 (I): HA 5.172 5.172 4.459 0.713 RESID 10 (I): CA 58.159 58.159 60.089 -1.930 RESID 10 (I): CB 37.703 37.703 36.637 1.066 RESID 10 (I): H 9.030 9.030 8.105 0.925 RESID 11 (A): N 132.244 132.244 131.080 1.164 RESID 11 (A): HA 5.165 5.165 4.682 0.483 RESID 11 (A): CA 50.664 50.664 50.472 0.192 RESID 11 (A): CB 52.561 52.561 21.819 30.742 RESID 11 (A): H 9.603 9.603 9.146 0.457 RESID 12 (V): N 118.199 118.199 124.413 -6.214 RESID 12 (V): HA 4.511 4.511 4.763 -0.252 RESID 12 (V): CA 60.426 60.426 61.032 -0.606 RESID 12 (V): CB 33.181 33.181 32.243 0.938 RESID 12 (V): H 8.943 8.943 8.724 0.219 RESID 13 (D): N 130.748 130.748 129.180 1.568 RESID 13 (D): HA 4.320 4.320 4.227 0.093 RESID 13 (D): CA 55.826 55.826 55.682 0.144 RESID 13 (D): CB 39.835 39.835 40.233 -0.398 RESID 13 (D): H 9.846 9.846 8.726 1.120 RESID 14 (G): N 101.493 101.493 103.463 -1.970 RESID 14 (G): CA 45.082 45.082 44.971 0.111 RESID 14 (G): H 8.558 8.558 8.564 -0.006 RESID 15 (E): N 123.014 123.014 123.232 -0.218 RESID 15 (E): HA 4.836 4.836 4.708 0.128 RESID 15 (E): CA 52.753 52.753 52.701 0.052 RESID 15 (E): CB 30.236 30.236 30.316 -0.080 RESID 15 (E): H 8.046 8.046 7.762 0.284 RESID 16 (P): HA 4.176 4.176 4.716 -0.540 RESID 16 (P): CA 64.546 64.546 62.901 1.645 RESID 16 (P): CB 62.111 62.111 32.497 29.614 RESID 17 (L): N 125.784 125.784 123.857 1.927 RESID 17 (L): HA 4.687 4.687 4.114 0.573 RESID 17 (L): CA 55.348 55.348 56.641 -1.293 RESID 17 (L): CB 44.157 44.157 42.511 1.646 RESID 17 (L): H 9.189 9.189 8.670 0.519 RESID 18 (G): N 102.200 102.200 104.249 -2.049 RESID 18 (G): CA 44.969 44.969 44.840 0.129 RESID 18 (G): H 7.256 7.256 7.387 -0.131 RESID 19 (R): N 120.995 120.995 122.295 -1.300 RESID 19 (R): HA 5.622 5.622 4.854 0.768 RESID 19 (R): CA 55.015 55.015 54.896 0.119 RESID 19 (R): CB 33.340 33.340 32.807 0.533 RESID 19 (R): H 8.320 8.320 8.301 0.019 RESID 20 (V): N 126.616 126.616 123.863 2.753 RESID 20 (V): HA 4.603 4.603 4.835 -0.232 RESID 20 (V): CA 59.941 59.941 60.404 -0.462 RESID 20 (V): CB 34.883 34.883 32.218 2.665 RESID 20 (V): H 9.364 9.364 8.702 0.662 RESID 21 (S): N 120.061 120.061 120.744 -0.683 RESID 21 (S): HA 5.515 5.515 5.255 0.260 RESID 21 (S): CA 55.317 55.317 55.817 -0.500 RESID 21 (S): CB 36.773 36.773 65.945 -29.172 RESID 21 (S): H 8.768 8.768 7.780 0.988 RESID 22 (F): N 118.878 118.878 118.277 0.601 RESID 22 (F): HA 5.237 5.237 5.176 0.061 RESID 22 (F): CA 55.688 55.688 57.340 -1.652 RESID 22 (F): CB 42.574 42.574 43.685 -1.111 RESID 22 (F): H 9.508 9.508 9.359 0.149 RESID 23 (E): N 122.926 122.926 123.990 -1.064 RESID 23 (E): HA 4.749 4.749 4.522 0.227 RESID 23 (E): CA 54.949 54.949 55.245 -0.296 RESID 23 (E): CB 31.629 31.629 30.309 1.320 RESID 23 (E): H 8.740 8.740 9.038 -0.298 RESID 24 (L): N 122.262 122.262 127.895 -5.633 RESID 24 (L): HA 4.697 4.697 4.554 0.143 RESID 24 (L): CA 51.551 51.551 54.737 -3.186 RESID 24 (L): CB 43.120 43.120 42.895 0.225 RESID 24 (L): H 8.185 8.185 7.932 0.253 RESID 25 (F): N 124.423 124.423 123.344 1.079 RESID 25 (F): HA 5.108 5.108 4.693 0.415 RESID 25 (F): CA 54.290 54.290 56.920 -2.630 RESID 25 (F): CB 35.961 35.961 36.803 -0.842 RESID 25 (F): H 8.815 8.815 9.094 -0.279 RESID 26 (A): N 128.683 128.683 124.056 4.627 RESID 26 (A): HA 3.771 3.771 4.281 -0.510 RESID 26 (A): CA 54.286 54.286 54.598 -0.312 RESID 26 (A): CB 18.625 18.625 18.743 -0.118 RESID 26 (A): H 8.433 8.433 7.589 0.844 RESID 27 (D): N 114.069 114.069 117.403 -3.334 RESID 27 (D): HA 4.243 4.243 4.492 -0.249 RESID 27 (D): CA 55.328 55.328 56.769 -1.441 RESID 27 (D): CB 38.855 38.855 40.640 -1.785 RESID 27 (D): H 9.052 9.052 8.386 0.666 RESID 28 (K): N 117.763 117.763 117.130 0.633 RESID 28 (K): HA 4.571 4.571 4.441 0.130 RESID 28 (K): CA 56.232 56.232 57.032 -0.800 RESID 28 (K): CB 35.922 35.922 34.298 1.624 RESID 28 (K): H 7.545 7.545 7.865 -0.320 RESID 29 (V): N 114.212 114.212 113.954 0.258 RESID 29 (V): HA 4.451 4.451 4.558 -0.107 RESID 29 (V): CA 58.089 58.089 58.914 -0.826 RESID 29 (V): CB 31.745 31.745 31.166 0.579 RESID 29 (V): H 8.368 8.368 8.152 0.216 RESID 30 (P): HA 4.395 4.395 4.259 0.136 RESID 30 (P): CA 66.083 66.083 65.594 0.489 RESID 30 (P): CB 31.304 31.304 32.179 -0.875 RESID 31 (K): N 123.500 123.500 119.215 4.285 RESID 31 (K): HA 4.007 4.007 3.961 0.046 RESID 31 (K): CA 60.356 60.356 59.500 0.856 RESID 31 (K): CB 32.279 32.279 31.433 0.846 RESID 31 (K): H 10.663 10.663 8.674 1.989 RESID 32 (T): N 123.707 123.707 113.085 10.622 RESID 32 (T): HA 3.988 3.988 3.861 0.127 RESID 32 (T): CA 37.678 37.678 65.632 -27.953 RESID 32 (T): CB 38.883 38.883 68.318 -29.435 RESID 32 (T): H 10.283 10.283 7.653 2.630 RESID 33 (A): N 125.366 125.366 124.763 0.603 RESID 33 (A): HA 4.037 4.037 4.356 -0.319 RESID 33 (A): CA 55.867 55.867 55.377 0.490 RESID 33 (A): CB 18.235 18.235 18.409 -0.174 RESID 33 (A): H 9.281 9.281 8.352 0.929 RESID 34 (E): N 117.040 117.040 118.252 -1.212 RESID 34 (E): HA 4.509 4.509 3.942 0.567 RESID 34 (E): CA 57.886 57.886 59.966 -2.080 RESID 34 (E): CB 57.903 57.903 29.481 28.422 RESID 34 (E): H 8.027 8.027 8.507 -0.479 RESID 35 (N): N 115.398 115.398 118.057 -2.659 RESID 35 (N): HA 4.054 4.054 4.419 -0.365 RESID 35 (N): CA 56.631 56.631 56.454 0.177 RESID 35 (N): CB 39.465 39.465 38.488 0.977 RESID 35 (N): H 7.139 7.139 7.466 -0.327 RESID 36 (F): N 117.607 117.607 120.932 -3.325 RESID 36 (F): HA 4.109 4.109 4.377 -0.268 RESID 36 (F): CA 61.391 61.391 60.392 0.999 RESID 36 (F): CB 40.013 40.013 39.370 0.643 RESID 36 (F): H 7.012 7.012 7.726 -0.714 RESID 37 (R): N 120.804 120.804 119.727 1.077 RESID 37 (R): HA 3.632 3.632 3.935 -0.303 RESID 37 (R): CA 60.381 60.381 59.382 0.999 RESID 37 (R): CB 29.860 29.860 30.166 -0.306 RESID 37 (R): H 8.935 8.935 9.105 -0.170 RESID 38 (A): N 118.869 118.869 122.973 -4.104 RESID 38 (A): HA 4.069 4.069 4.108 -0.039 RESID 38 (A): CA 54.340 54.340 55.081 -0.741 RESID 38 (A): CB 18.235 18.235 18.367 -0.132 RESID 38 (A): H 8.687 8.687 7.968 0.719 RESID 39 (L): N 120.488 120.488 118.546 1.942 RESID 39 (L): HA 3.744 3.744 3.946 -0.202 RESID 39 (L): CA 57.115 57.115 57.994 -0.879 RESID 39 (L): CB 41.026 41.026 41.845 -0.819 RESID 39 (L): H 8.173 8.173 7.675 0.498 RESID 40 (S): N 118.952 118.952 115.197 3.755 RESID 40 (S): HA 4.444 4.444 4.032 0.412 RESID 40 (S): CA 62.334 62.334 61.847 0.487 RESID 40 (S): CB 62.884 62.884 62.916 -0.032 RESID 40 (S): H 7.900 7.900 8.206 -0.306 RESID 41 (T): N 108.208 108.208 113.013 -4.805 RESID 41 (T): HA 4.288 4.288 4.066 0.222 RESID 41 (T): CA 62.810 62.810 64.309 -1.499 RESID 41 (T): CB 69.221 69.221 68.913 0.308 RESID 41 (T): H 7.974 7.974 8.162 -0.188 RESID 42 (G): N 108.122 108.122 109.083 -0.961 RESID 42 (G): CA 45.757 45.757 45.474 0.284 RESID 42 (G): H 7.582 7.582 8.195 -0.613 RESID 43 (E): N 118.454 118.454 122.060 -3.606 RESID 43 (E): HA 4.120 4.120 3.937 0.183 RESID 43 (E): CA 58.357 58.357 58.688 -0.331 RESID 43 (E): CB 29.942 29.942 29.038 0.904 RESID 43 (E): H 8.009 8.009 7.856 0.153 RESID 44 (K): N 118.055 118.055 119.040 -0.985 RESID 44 (K): HA 4.281 4.281 3.933 0.348 RESID 44 (K): CA 54.120 54.120 57.102 -2.982 RESID 44 (K): CB 30.296 30.296 32.325 -2.030 RESID 44 (K): H 9.102 9.102 7.494 1.608 RESID 45 (G): N 105.305 105.305 105.207 0.098 RESID 45 (G): CA 44.531 44.531 45.267 -0.736 RESID 45 (G): H 7.939 7.939 8.323 -0.384 RESID 46 (F): N 113.461 113.461 114.860 -1.399 RESID 46 (F): HA 4.624 4.624 4.856 -0.232 RESID 46 (F): CA 53.881 53.881 55.857 -1.976 RESID 46 (F): CB 39.468 39.468 39.156 0.312 RESID 46 (F): H 6.413 6.413 7.458 -1.045 RESID 47 (G): N 104.416 104.416 107.829 -3.413 RESID 47 (G): CA 45.458 45.458 45.491 -0.033 RESID 47 (G): H 7.686 7.686 8.649 -0.963 RESID 48 (Y): N 113.530 113.530 121.224 -7.694 RESID 48 (Y): HA 4.208 4.208 4.567 -0.359 RESID 48 (Y): CA 57.039 57.039 56.802 0.237 RESID 48 (Y): CB 38.419 38.419 38.982 -0.563 RESID 48 (Y): H 6.887 6.887 8.362 -1.475 RESID 49 (K): N 124.631 124.631 121.183 3.448 RESID 49 (K): HA 3.595 3.595 4.127 -0.532 RESID 49 (K): CA 60.882 60.882 58.264 2.618 RESID 49 (K): CB 31.168 31.168 32.581 -1.413 RESID 49 (K): H 8.474 8.474 8.126 0.348 RESID 50 (G): N 117.591 117.591 112.563 5.028 RESID 50 (G): CA 45.041 45.041 44.725 0.316 RESID 50 (G): H 9.482 9.482 8.971 0.511 RESID 51 (S): N 116.156 116.156 117.599 -1.443 RESID 51 (S): HA 4.658 4.658 4.455 0.203 RESID 51 (S): CA 58.682 58.682 58.959 -0.278 RESID 51 (S): CB 64.607 64.607 63.902 0.705 RESID 51 (S): H 8.397 8.397 7.728 0.669 RESID 52 (C): N 114.800 114.800 116.257 -1.457 RESID 52 (C): HA 5.895 5.895 5.404 0.491 RESID 52 (C): CA 55.965 55.965 56.497 -0.532 RESID 52 (C): CB 31.719 31.719 31.466 0.253 RESID 52 (C): H 9.858 9.858 8.093 1.765 RESID 53 (F): N 122.839 122.839 118.164 4.675 RESID 53 (F): HA 4.853 4.853 5.210 -0.357 RESID 53 (F): CA 58.083 58.083 56.926 1.157 RESID 53 (F): CB 38.728 38.728 41.393 -2.665 RESID 53 (F): H 8.702 8.702 8.337 0.365 RESID 54 (H): N 119.944 119.944 122.941 -2.997 RESID 54 (H): HA 4.706 4.706 4.912 -0.206 RESID 54 (H): CA 56.985 56.985 55.527 1.458 RESID 54 (H): CB 31.344 31.344 30.786 0.558 RESID 54 (H): H 7.623 7.623 8.371 -0.748 RESID 55 (R): N 122.758 122.758 120.108 2.650 RESID 55 (R): HA 5.099 5.099 4.588 0.511 RESID 55 (R): CA 54.703 54.703 56.215 -1.512 RESID 55 (R): CB 33.771 33.771 30.426 3.345 RESID 55 (R): H 7.031 7.031 8.269 -1.238 RESID 56 (I): N 126.170 126.170 123.887 2.283 RESID 56 (I): HA 4.589 4.589 4.423 0.166 RESID 56 (I): CA 61.451 61.451 60.978 0.473 RESID 56 (I): CB 41.632 41.632 41.089 0.543 RESID 56 (I): H 9.166 9.166 7.907 1.259 RESID 57 (I): N 127.731 127.731 126.847 0.884 RESID 57 (I): HA 5.197 5.197 4.937 0.260 RESID 57 (I): CA 57.614 57.614 57.653 -0.039 RESID 57 (I): CB 40.015 40.015 39.855 0.160 RESID 57 (I): H 8.718 8.718 8.464 0.254 RESID 58 (P): HA 4.324 4.324 4.560 -0.236 RESID 58 (P): CA 62.949 62.949 63.095 -0.146 RESID 58 (P): CB 31.911 31.911 29.861 2.050 RESID 59 (G): N 113.877 113.877 108.066 5.811 RESID 59 (G): CA 45.178 45.178 45.975 -0.797 RESID 59 (G): H 9.679 9.679 8.470 1.209 RESID 60 (F): N 118.955 118.955 121.703 -2.748 RESID 60 (F): HA 5.093 5.093 5.181 -0.088 RESID 60 (F): CA 56.745 56.745 58.185 -1.440 RESID 60 (F): CB 39.693 39.693 42.401 -2.708 RESID 60 (F): H 8.095 8.095 7.939 0.156 RESID 61 (M): N 110.963 110.963 110.887 0.076 RESID 61 (M): HA 5.311 5.311 4.950 0.361 RESID 61 (M): CA 54.802 54.802 55.517 -0.715 RESID 61 (M): CB 34.892 34.892 33.841 1.051 RESID 61 (M): H 8.088 8.088 7.876 0.212 RESID 62 (C): N 114.627 114.627 118.067 -3.440 RESID 62 (C): HA 4.873 4.873 5.370 -0.497 RESID 62 (C): CA 57.335 57.335 57.647 -0.312 RESID 62 (C): CB 60.060 60.060 31.550 28.510 RESID 62 (C): H 8.474 8.474 8.310 0.164 RESID 63 (Q): N 126.463 126.463 118.037 8.426 RESID 63 (Q): HA 5.376 5.376 4.838 0.538 RESID 63 (Q): CA 54.524 54.524 55.175 -0.651 RESID 63 (Q): CB 30.400 30.400 32.323 -1.923 RESID 63 (Q): H 9.651 9.651 8.288 1.363 RESID 64 (G): N 110.531 110.531 110.008 0.523 RESID 64 (G): CA 44.400 44.400 45.857 -1.457 RESID 64 (G): H 7.352 7.352 8.333 -0.981 RESID 65 (G): N 105.572 105.572 107.432 -1.860 RESID 65 (G): CA 46.425 46.425 44.422 2.003 RESID 65 (G): H 9.292 9.292 7.678 1.614 RESID 66 (D): N 123.656 123.656 122.910 0.746 RESID 66 (D): HA 4.290 4.290 4.244 0.046 RESID 66 (D): CA 51.505 51.505 54.282 -2.777 RESID 66 (D): CB 38.702 38.702 41.189 -2.487 RESID 66 (D): H 9.910 9.910 8.531 1.379 RESID 67 (F): N 115.914 115.914 119.992 -4.078 RESID 67 (F): HA 4.597 4.597 4.591 0.006 RESID 67 (F): CA 55.784 55.784 57.727 -1.942 RESID 67 (F): CB 39.357 39.357 38.922 0.435 RESID 67 (F): H 6.624 6.624 7.137 -0.513 RESID 68 (T): N 108.853 108.853 115.202 -6.349 RESID 68 (T): HA 4.638 4.638 4.039 0.599 RESID 68 (T): CA 61.621 61.621 62.292 -0.671 RESID 68 (T): CB 68.789 68.789 69.191 -0.401 RESID 68 (T): H 7.320 7.320 7.377 -0.057 RESID 69 (R): N 121.780 121.780 123.700 -1.920 RESID 69 (R): HA 4.362 4.362 4.219 0.143 RESID 69 (R): CA 55.028 55.028 58.721 -3.693 RESID 69 (R): CB 61.533 61.533 30.517 31.016 RESID 69 (R): H 8.655 8.655 8.918 -0.263 RESID 70 (H): N 112.009 112.009 113.718 -1.709 RESID 70 (H): HA 4.398 4.398 4.681 -0.283 RESID 70 (H): CA 57.135 57.135 56.974 0.161 RESID 70 (H): CB 58.434 58.434 30.783 27.651 RESID 70 (H): H 6.838 6.838 8.181 -1.343 RESID 71 (N): N 112.340 112.340 118.402 -6.062 RESID 71 (N): HA 4.595 4.595 4.800 -0.205 RESID 71 (N): CA 52.160 52.160 52.545 -0.385 RESID 71 (N): CB 38.707 38.707 38.755 -0.048 RESID 71 (N): H 7.519 7.519 8.350 -0.831 RESID 72 (G): N 110.239 110.239 108.071 2.168 RESID 72 (G): CA 44.573 44.573 45.003 -0.430 RESID 72 (G): H 9.619 9.619 7.828 1.791 RESID 73 (T): N 111.802 111.802 115.951 -4.149 RESID 73 (T): HA 4.487 4.487 4.395 0.092 RESID 73 (T): CA 62.070 62.070 62.441 -0.371 RESID 73 (T): CB 40.762 40.762 68.992 -28.230 RESID 73 (T): H 7.930 7.930 8.245 -0.315 RESID 74 (G): N 113.668 113.668 111.345 2.323 RESID 74 (G): CA 44.908 44.908 47.312 -2.404 RESID 74 (G): H 8.669 8.669 8.757 -0.088 RESID 75 (G): N 108.813 108.813 107.503 1.310 RESID 75 (G): CA 43.037 43.037 44.710 -1.673 RESID 75 (G): H 8.066 8.066 8.239 -0.173 RESID 76 (K): N 115.526 115.526 117.975 -2.449 RESID 76 (K): HA 4.585 4.585 3.870 0.715 RESID 76 (K): CA 55.707 55.707 57.669 -1.962 RESID 76 (K): CB 34.515 34.515 31.738 2.776 RESID 76 (K): H 6.981 6.981 8.001 -1.020 RESID 77 (S): N 114.105 114.105 116.975 -2.870 RESID 77 (S): HA 5.185 5.185 4.631 0.554 RESID 77 (S): CA 56.816 56.816 57.634 -0.818 RESID 77 (S): CB 38.963 38.963 63.676 -24.713 RESID 78 (I): N 110.963 110.963 124.042 -13.079 RESID 78 (I): HA 4.170 4.170 3.828 0.342 RESID 78 (I): CA 63.517 63.517 63.944 -0.427 RESID 78 (I): CB 37.308 37.308 37.521 -0.213 RESID 78 (I): H 8.557 8.557 9.163 -0.606 RESID 79 (Y): N 120.472 120.472 119.002 1.470 RESID 79 (Y): HA 4.667 4.667 4.497 0.170 RESID 79 (Y): CA 56.147 56.147 59.386 -3.239 RESID 79 (Y): CB 38.725 38.725 39.480 -0.756 RESID 79 (Y): H 8.007 8.007 7.842 0.165 RESID 80 (G): N 106.402 106.402 105.364 1.038 RESID 80 (G): CA 43.748 43.748 45.224 -1.476 RESID 80 (G): H 7.115 7.115 7.602 -0.487 RESID 81 (E): N 122.838 122.838 119.451 3.387 RESID 81 (E): HA 3.946 3.946 4.056 -0.110 RESID 81 (E): CA 60.138 60.138 58.882 1.256 RESID 81 (E): CB 30.108 30.108 29.868 0.240 RESID 81 (E): H 8.878 8.878 8.467 0.411 RESID 82 (K): HA 5.525 5.525 4.071 1.454 RESID 82 (K): CA 53.775 53.775 55.358 -1.583 RESID 82 (K): CB 36.311 36.311 33.730 2.581 RESID 82 (K): H 7.799 7.799 7.397 0.402 RESID 83 (F): N 116.432 116.432 116.051 0.381 RESID 83 (F): HA 4.945 4.945 4.950 -0.005 RESID 83 (F): CA 55.737 55.737 55.189 0.548 RESID 83 (F): CB 41.294 41.294 41.133 0.161 RESID 83 (F): H 9.147 9.147 7.857 1.290 RESID 84 (E): N 119.352 119.352 118.856 0.496 RESID 84 (E): HA 3.802 3.802 4.187 -0.385 RESID 84 (E): CA 56.197 56.197 56.281 -0.084 RESID 84 (E): CB 29.105 29.105 29.867 -0.762 RESID 84 (E): H 9.252 9.252 8.452 0.800 RESID 85 (D): N 118.583 118.583 123.185 -4.602 RESID 85 (D): HA 4.226 4.226 4.525 -0.299 RESID 85 (D): CA 53.974 53.974 55.792 -1.818 RESID 85 (D): CB 40.785 40.785 41.579 -0.794 RESID 85 (D): H 8.593 8.593 8.575 0.018 RESID 86 (E): N 131.488 131.488 121.394 10.094 RESID 86 (E): HA 3.795 3.795 4.187 -0.392 RESID 86 (E): CA 60.273 60.273 57.344 2.929 RESID 86 (E): CB 31.639 31.639 30.743 0.896 RESID 86 (E): H 9.461 9.461 8.734 0.727 RESID 87 (N): N 106.549 106.549 113.795 -7.246 RESID 87 (N): HA 4.130 4.130 3.992 0.138 RESID 87 (N): CA 52.589 52.589 52.051 0.538 RESID 87 (N): CB 39.349 39.349 39.210 0.139 RESID 87 (N): H 7.044 7.044 7.524 -0.480 RESID 88 (F): N 112.731 112.731 114.668 -1.937 RESID 88 (F): HA 5.927 5.927 4.886 1.041 RESID 88 (F): CA 55.688 55.688 56.000 -0.312 RESID 88 (F): CB 38.820 38.820 38.548 0.272 RESID 88 (F): H 8.319 8.319 8.082 0.237 RESID 89 (I): N 119.556 119.556 120.385 -0.829 RESID 89 (I): HA 3.652 3.652 3.828 -0.176 RESID 89 (I): CA 64.887 64.887 63.963 0.924 RESID 89 (I): CB 38.939 38.939 37.689 1.250 RESID 89 (I): H 8.302 8.302 7.916 0.386 RESID 90 (L): N 116.951 116.951 120.388 -3.437 RESID 90 (L): HA 4.456 4.456 4.329 0.127 RESID 90 (L): CA 54.185 54.185 53.281 0.904 RESID 90 (L): CB 41.910 41.910 40.617 1.293 RESID 90 (L): H 7.746 7.746 7.787 -0.041 RESID 91 (K): N 118.722 118.722 121.048 -2.326 RESID 91 (K): HA 4.628 4.628 4.108 0.520 RESID 91 (K): CA 54.315 54.315 55.988 -1.673 RESID 91 (K): CB 34.550 34.550 33.572 0.978 RESID 91 (K): H 8.057 8.057 7.934 0.123 RESID 92 (H): N 122.221 122.221 121.608 0.613 RESID 92 (H): HA 4.342 4.342 4.417 -0.075 RESID 92 (H): CA 56.756 56.756 56.747 0.009 RESID 92 (H): CB 25.895 25.895 27.656 -1.761 RESID 92 (H): H 10.706 10.706 8.500 2.206 RESID 93 (T): N 110.178 110.178 115.249 -5.071 RESID 93 (T): HA 4.004 4.004 4.173 -0.169 RESID 93 (T): CA 63.018 63.018 63.652 -0.634 RESID 93 (T): CB 69.341 69.341 69.967 -0.626 RESID 93 (T): H 7.261 7.261 7.885 -0.624 RESID 94 (G): N 106.990 106.990 107.487 -0.497 RESID 94 (G): CA 45.454 45.454 43.154 2.300 RESID 94 (G): H 7.489 7.489 7.639 -0.150 RESID 95 (P): HA 3.804 3.804 4.540 -0.736 RESID 95 (P): CA 62.539 62.539 62.811 -0.272 RESID 95 (P): CB 61.952 61.952 32.819 29.133 RESID 96 (G): N 109.908 109.908 106.339 3.569 RESID 96 (G): CA 44.829 44.829 45.651 -0.822 RESID 96 (G): H 9.271 9.271 8.494 0.777 RESID 97 (I): N 121.176 121.176 120.054 1.122 RESID 97 (I): HA 4.115 4.115 4.351 -0.236 RESID 97 (I): CA 59.311 59.311 58.935 0.376 RESID 97 (I): CB 37.758 37.758 39.100 -1.342 RESID 97 (I): H 6.765 6.765 7.271 -0.506 RESID 98 (L): N 128.477 128.477 126.427 2.050 RESID 98 (L): HA 4.998 4.998 4.502 0.496 RESID 98 (L): CA 53.233 53.233 52.778 0.455 RESID 98 (L): CB 43.625 43.625 44.915 -1.290 RESID 98 (L): H 7.872 7.872 8.382 -0.510 RESID 99 (S): N 118.325 118.325 116.428 1.897 RESID 99 (S): HA 5.316 5.316 5.087 0.229 RESID 99 (S): CA 54.909 54.909 57.279 -2.370 RESID 99 (S): CB 65.380 65.380 66.457 -1.077 RESID 99 (S): H 8.285 8.285 7.468 0.817 RESID 100 (M): N 122.826 122.826 121.977 0.849 RESID 100 (M): HA 5.259 5.259 4.654 0.605 RESID 100 (M): CA 53.800 53.800 55.075 -1.275 RESID 100 (M): CB 30.960 30.960 31.086 -0.126 RESID 100 (M): H 8.544 8.544 8.924 -0.380 RESID 101 (A): N 125.971 125.971 126.950 -0.979 RESID 101 (A): HA 4.276 4.276 3.709 0.567 RESID 101 (A): CA 51.498 51.498 52.919 -1.421 RESID 101 (A): CB 19.403 19.403 19.711 -0.308 RESID 101 (A): H 7.999 7.999 8.323 -0.324 RESID 102 (N): N 113.207 113.207 118.623 -5.416 RESID 102 (N): HA 4.576 4.576 4.566 0.010 RESID 102 (N): CA 53.841 53.841 53.108 0.732 RESID 102 (N): CB 40.379 40.379 40.082 0.297 RESID 102 (N): H 8.097 8.097 8.164 -0.067 RESID 103 (A): N 123.056 123.056 122.061 0.995 RESID 103 (A): HA 4.785 4.785 4.150 0.635 RESID 103 (A): CA 50.154 50.154 54.575 -4.421 RESID 103 (A): CB 19.029 19.029 19.242 -0.213 RESID 103 (A): H 8.787 8.787 8.487 0.300 RESID 104 (G): N 108.942 108.942 104.500 4.442 RESID 104 (G): CA 43.409 43.409 44.805 -1.396 RESID 104 (G): H 8.111 8.111 7.855 0.256 RESID 105 (P): HA 4.327 4.327 4.401 -0.074 RESID 105 (P): CA 63.883 63.883 62.582 1.301 RESID 105 (P): CB 31.902 31.902 30.133 1.769 RESID 106 (N): N 118.866 118.866 120.189 -1.323 RESID 106 (N): HA 3.997 3.997 4.357 -0.360 RESID 106 (N): CA 54.103 54.103 54.549 -0.446 RESID 106 (N): CB 36.992 36.992 36.535 0.457 RESID 106 (N): H 8.866 8.866 8.861 0.005 RESID 107 (T): N 109.971 109.971 108.469 1.502 RESID 107 (T): HA 4.434 4.434 4.480 -0.046 RESID 107 (T): CA 60.040 60.040 61.294 -1.254 RESID 107 (T): CB 39.196 39.196 70.184 -30.988 RESID 107 (T): H 10.165 10.165 7.760 2.405 RESID 108 (N): N 120.251 120.251 118.233 2.018 RESID 108 (N): HA 4.215 4.215 5.032 -0.817 RESID 108 (N): CA 55.448 55.448 51.711 3.737 RESID 108 (N): CB 39.600 39.600 40.777 -1.177 RESID 108 (N): H 7.349 7.349 7.533 -0.184 RESID 109 (G): N 110.632 110.632 105.442 5.190 RESID 109 (G): CA 46.039 46.039 44.197 1.842 RESID 109 (G): H 9.188 9.188 8.815 0.373 RESID 110 (S): N 116.806 116.806 114.180 2.626 RESID 110 (S): HA 4.698 4.698 4.177 0.521 RESID 110 (S): CA 57.454 57.454 58.676 -1.222 RESID 110 (S): CB 65.964 65.964 62.345 3.619 RESID 110 (S): H 8.738 8.738 8.416 0.322 RESID 111 (Q): N 124.263 124.263 118.432 5.831 RESID 111 (Q): HA 5.168 5.168 4.126 1.042 RESID 111 (Q): CA 57.494 57.494 57.677 -0.183 RESID 111 (Q): CB 31.632 31.632 29.696 1.936 RESID 111 (Q): H 8.388 8.388 7.657 0.731 RESID 112 (F): N 117.560 117.560 114.361 3.199 RESID 112 (F): HA 5.714 5.714 3.976 1.738 RESID 112 (F): CA 55.447 55.447 58.236 -2.789 RESID 112 (F): CB 43.000 43.000 39.280 3.720 RESID 112 (F): H 8.058 8.058 7.691 0.367 RESID 113 (F): N 116.199 116.199 123.764 -7.565 RESID 113 (F): HA 5.670 5.670 4.954 0.716 RESID 113 (F): CA 54.437 54.437 57.421 -2.984 RESID 113 (F): CB 42.617 42.617 40.874 1.742 RESID 113 (F): H 9.795 9.795 7.350 2.445 RESID 114 (I): N 118.391 118.391 126.172 -7.781 RESID 114 (I): HA 4.794 4.794 3.830 0.964 RESID 114 (I): CA 60.060 60.060 61.187 -1.127 RESID 114 (I): CB 40.162 40.162 39.085 1.077 RESID 114 (I): H 9.098 9.098 8.303 0.795 RESID 115 (C): N 125.271 125.271 128.081 -2.810 RESID 115 (C): HA 4.752 4.752 4.706 0.046 RESID 115 (C): CA 60.672 60.672 58.058 2.614 RESID 115 (C): CB 58.569 58.569 27.756 30.813 RESID 115 (C): H 9.597 9.597 8.501 1.096 RESID 116 (T): N 115.478 115.478 118.448 -2.970 RESID 116 (T): HA 4.324 4.324 4.275 0.049 RESID 116 (T): CA 60.720 60.720 62.403 -1.683 RESID 116 (T): CB 66.502 66.502 68.865 -2.363 RESID 116 (T): H 8.947 8.947 7.963 0.984 RESID 117 (A): N 121.996 121.996 121.687 0.309 RESID 117 (A): HA 4.358 4.358 4.382 -0.024 RESID 117 (A): CA 50.511 50.511 51.532 -1.021 RESID 117 (A): CB 22.608 22.608 20.632 1.976 RESID 117 (A): H 7.602 7.602 7.195 0.407 RESID 118 (K): N 119.550 119.550 122.445 -2.895 RESID 118 (K): HA 3.779 3.779 3.986 -0.207 RESID 118 (K): CA 57.664 57.664 57.388 0.276 RESID 118 (K): CB 32.499 32.499 31.146 1.353 RESID 118 (K): H 8.690 8.690 8.475 0.215 RESID 119 (T): N 118.759 118.759 117.222 1.537 RESID 119 (T): HA 3.623 3.623 2.042 1.581 RESID 119 (T): CA 57.088 57.088 58.544 -1.456 RESID 119 (T): H 7.328 7.328 7.746 -0.418 RESID 120 (E): N 124.407 124.407 122.158 2.249 RESID 120 (E): HA 4.120 4.120 3.970 0.150 RESID 120 (E): CA 59.072 59.072 58.483 0.589 RESID 120 (E): H 9.092 9.092 7.488 1.604 RESID 121 (W): N 117.495 117.495 118.917 -1.422 RESID 121 (W): HA 4.653 4.653 4.445 0.208 RESID 121 (W): CA 59.461 59.461 57.936 1.525 RESID 121 (W): CB 26.750 26.750 28.211 -1.461 RESID 121 (W): H 7.251 7.251 7.485 -0.234 RESID 122 (L): N 119.528 119.528 119.567 -0.039 RESID 122 (L): HA 4.251 4.251 3.931 0.320 RESID 122 (L): CA 54.500 54.500 56.883 -2.383 RESID 122 (L): CB 38.899 38.899 41.424 -2.525 RESID 122 (L): H 7.019 7.019 6.720 0.299 RESID 123 (D): N 121.832 121.832 116.978 4.854 RESID 123 (D): HA 5.165 5.165 4.318 0.847 RESID 123 (D): CA 55.856 55.856 55.268 0.588 RESID 123 (D): CB 39.372 39.372 40.140 -0.768 RESID 123 (D): H 7.607 7.607 7.786 -0.179 RESID 124 (G): N 110.836 110.836 106.316 4.520 RESID 124 (G): CA 45.023 45.023 45.788 -0.765 RESID 124 (G): H 9.522 9.522 8.553 0.969 RESID 125 (K): N 115.016 115.016 117.990 -2.974 RESID 125 (K): HA 4.109 4.109 4.115 -0.006 RESID 125 (K): CA 56.248 56.248 56.547 -0.298 RESID 125 (K): CB 35.389 35.389 32.370 3.019 RESID 125 (K): H 7.727 7.727 8.345 -0.618 RESID 126 (H): N 119.223 119.223 114.008 5.215 RESID 126 (H): HA 4.799 4.799 4.915 -0.116 RESID 126 (H): CA 54.559 54.559 54.718 -0.159 RESID 126 (H): H 7.571 7.571 7.575 -0.004 RESID 127 (V): N 124.730 124.730 119.916 4.814 RESID 127 (V): HA 4.258 4.258 4.464 -0.206 RESID 127 (V): CA 63.647 63.647 61.535 2.112 RESID 127 (V): CB 33.416 33.416 34.459 -1.043 RESID 127 (V): H 8.474 8.474 8.831 -0.357 RESID 128 (V): N 132.814 132.814 127.055 5.759 RESID 128 (V): HA 4.150 4.150 4.443 -0.293 RESID 128 (V): CB 31.369 31.369 32.496 -1.127 RESID 128 (V): H 9.470 9.470 8.747 0.723 RESID 129 (F): N 117.478 117.478 121.513 -4.035 RESID 129 (F): HA 5.253 5.253 5.029 0.224 RESID 129 (F): CA 55.907 55.907 56.159 -0.252 RESID 129 (F): CB 42.456 42.456 39.884 2.572 RESID 129 (F): H 8.086 8.086 7.986 0.100 RESID 130 (G): N 110.497 110.497 107.763 2.734 RESID 130 (G): CA 46.394 46.394 45.364 1.030 RESID 130 (G): H 7.297 7.297 7.342 -0.045 RESID 131 (K): N 115.059 115.059 117.669 -2.610 RESID 131 (K): HA 5.207 5.207 4.592 0.615 RESID 131 (K): CA 54.795 54.795 55.856 -1.061 RESID 131 (K): CB 35.852 35.852 35.708 0.144 RESID 131 (K): H 8.353 8.353 8.409 -0.056 RESID 132 (V): N 123.802 123.802 126.164 -2.362 RESID 132 (V): HA 3.888 3.888 3.855 0.033 RESID 132 (V): CA 63.947 63.947 64.860 -0.913 RESID 132 (V): CB 32.547 32.547 30.598 1.949 RESID 132 (V): H 9.015 9.015 8.696 0.319 RESID 133 (K): N 131.324 131.324 128.165 3.159 RESID 133 (K): HA 4.424 4.424 4.129 0.295 RESID 133 (K): CA 56.659 56.659 57.109 -0.450 RESID 133 (K): CB 33.867 33.867 33.360 0.507 RESID 133 (K): H 9.469 9.469 8.733 0.736 RESID 134 (E): N 118.178 118.178 114.762 3.416 RESID 134 (E): HA 4.559 4.559 4.403 0.156 RESID 134 (E): CA 55.148 55.148 55.676 -0.528 RESID 134 (E): CB 32.736 32.736 32.799 -0.063 RESID 134 (E): H 7.543 7.543 7.617 -0.074 RESID 135 (G): N 107.767 107.767 109.191 -1.424 RESID 135 (G): CA 45.867 45.867 45.789 0.078 RESID 135 (G): H 8.693 8.693 8.760 -0.067 RESID 136 (M): N 122.307 122.307 119.896 2.411 RESID 136 (M): HA 4.437 4.437 4.024 0.413 RESID 136 (M): CA 56.659 56.659 56.756 -0.097 RESID 136 (M): CB 30.025 30.025 31.890 -1.865 RESID 136 (M): H 8.790 8.790 8.375 0.415 RESID 137 (N): N 114.221 114.221 117.231 -3.010 RESID 137 (N): HA 4.450 4.450 4.428 0.022 RESID 137 (N): CA 55.926 55.926 56.193 -0.267 RESID 137 (N): CB 35.817 35.817 38.239 -2.422 RESID 137 (N): H 8.849 8.849 8.434 0.415 RESID 138 (I): N 123.949 123.949 119.298 4.651 RESID 138 (I): HA 3.750 3.750 3.874 -0.124 RESID 138 (I): CA 61.331 61.331 64.246 -2.915 RESID 138 (I): CB 34.340 34.340 36.859 -2.519 RESID 138 (I): H 7.642 7.642 8.352 -0.710 RESID 139 (V): N 121.654 121.654 119.258 2.396 RESID 139 (V): HA 3.844 3.844 3.734 0.110 RESID 139 (V): CA 66.031 66.031 65.968 0.063 RESID 139 (V): CB 30.976 30.976 30.688 0.288 RESID 139 (V): H 7.244 7.244 7.844 -0.600 RESID 140 (E): N 117.078 117.078 118.937 -1.859 RESID 140 (E): HA 4.043 4.043 4.060 -0.017 RESID 140 (E): CA 59.162 59.162 58.837 0.325 RESID 140 (E): CB 29.419 29.419 29.313 0.106 RESID 140 (E): H 8.291 8.291 7.672 0.619 RESID 141 (A): N 120.813 120.813 122.551 -1.738 RESID 141 (A): HA 4.061 4.061 4.096 -0.035 RESID 141 (A): CA 54.729 54.729 54.761 -0.032 RESID 141 (A): CB 18.016 18.016 18.399 -0.383 RESID 141 (A): H 7.495 7.495 7.659 -0.164 RESID 142 (M): N 117.301 117.301 117.744 -0.443 RESID 142 (M): HA 3.938 3.938 4.251 -0.313 RESID 142 (M): CA 59.610 59.610 59.325 0.285 RESID 142 (M): CB 33.678 33.678 32.282 1.396 RESID 142 (M): H 8.259 8.259 7.939 0.320 RESID 143 (E): N 116.052 116.052 116.926 -0.874 RESID 143 (E): HA 3.716 3.716 4.064 -0.348 RESID 143 (E): CA 59.182 59.182 58.929 0.253 RESID 143 (E): CB 30.271 30.271 28.814 1.457 RESID 143 (E): H 7.832 7.832 8.160 -0.328 RESID 144 (R): N 114.357 114.357 119.348 -4.991 RESID 144 (R): HA 3.922 3.922 4.047 -0.125 RESID 144 (R): CA 57.542 57.542 57.908 -0.366 RESID 144 (R): CB 29.303 29.303 29.160 0.143 RESID 144 (R): H 7.034 7.034 7.288 -0.254 RESID 145 (F): N 115.146 115.146 116.286 -1.140 RESID 145 (F): HA 4.793 4.793 4.802 -0.009 RESID 145 (F): CA 57.614 57.614 56.946 0.668 RESID 145 (F): CB 38.913 38.913 39.343 -0.430 RESID 145 (F): H 7.624 7.624 8.056 -0.432 RESID 146 (G): N 104.498 104.498 107.420 -2.922 RESID 146 (G): CA 44.149 44.149 43.685 0.464 RESID 146 (G): H 7.514 7.514 7.437 0.077 RESID 147 (S): N 109.815 109.815 115.822 -6.007 RESID 147 (S): HA 4.755 4.755 4.780 -0.025 RESID 147 (S): CA 58.033 58.033 56.710 1.323 RESID 147 (S): H 8.190 8.190 8.343 -0.153 RESID 148 (R): N 119.789 119.789 124.128 -4.339 RESID 148 (R): HA 4.167 4.167 4.263 -0.096 RESID 148 (R): CA 59.491 59.491 56.829 2.662 RESID 148 (R): CB 29.662 29.662 27.558 2.103 RESID 148 (R): H 8.795 8.795 8.850 -0.055 RESID 149 (N): N 111.378 111.378 117.644 -6.266 RESID 149 (N): HA 4.834 4.834 4.700 0.134 RESID 149 (N): CA 52.120 52.120 53.472 -1.352 RESID 149 (N): CB 38.241 38.241 39.769 -1.528 RESID 149 (N): H 7.841 7.841 8.558 -0.717 RESID 150 (G): N 109.893 109.893 107.803 2.090 RESID 150 (G): CA 44.897 44.897 45.428 -0.531 RESID 150 (G): H 8.040 8.040 7.696 0.344 RESID 151 (K): N 119.608 119.608 122.313 -2.705 RESID 151 (K): HA 4.405 4.405 4.360 0.045 RESID 151 (K): CA 57.045 57.045 57.924 -0.879 RESID 151 (K): CB 32.269 32.269 33.079 -0.810 RESID 151 (K): H 7.525 7.525 8.590 -1.065 RESID 152 (T): N 116.317 116.317 110.092 6.225 RESID 152 (T): HA 5.532 5.532 4.845 0.687 RESID 152 (T): CA 59.953 59.953 60.162 -0.209 RESID 152 (T): CB 71.108 71.108 71.491 -0.383 RESID 152 (T): H 8.823 8.823 8.029 0.794 RESID 153 (S): N 116.804 116.804 119.905 -3.101 RESID 153 (S): HA 4.456 4.456 4.396 0.060 RESID 153 (S): CA 58.712 58.712 61.165 -2.453 RESID 153 (S): CB 63.477 63.477 63.747 -0.270 RESID 153 (S): H 9.412 9.412 9.162 0.250 RESID 154 (K): N 119.068 119.068 120.184 -1.116 RESID 154 (K): HA 4.532 4.532 4.422 0.110 RESID 154 (K): CA 54.400 54.400 55.020 -0.620 RESID 154 (K): CB 38.406 38.406 34.280 4.126 RESID 154 (K): H 7.527 7.527 7.502 0.025 RESID 155 (K): N 121.541 121.541 121.494 0.047 RESID 155 (K): HA 4.313 4.313 4.560 -0.247 RESID 155 (K): CA 56.147 56.147 55.096 1.050 RESID 155 (K): CB 31.988 31.988 32.644 -0.656 RESID 155 (K): H 8.791 8.791 8.433 0.358 RESID 156 (I): N 133.980 133.980 130.108 3.872 RESID 156 (I): HA 5.093 5.093 4.789 0.304 RESID 156 (I): CA 59.264 59.264 60.703 -1.439 RESID 156 (I): CB 36.840 36.840 37.370 -0.530 RESID 156 (I): H 9.606 9.606 8.994 0.612 RESID 157 (T): N 116.977 116.977 120.291 -3.314 RESID 157 (T): HA 5.274 5.274 5.094 0.180 RESID 157 (T): CA 59.475 59.475 59.772 -0.297 RESID 157 (T): CB 72.475 72.475 71.504 0.971 RESID 157 (T): H 9.233 9.233 8.919 0.314 RESID 158 (I): N 121.529 121.529 121.401 0.128 RESID 158 (I): HA 4.242 4.242 4.899 -0.657 RESID 158 (I): CA 60.868 60.868 60.385 0.483 RESID 158 (I): CB 36.790 36.790 38.355 -1.565 RESID 158 (I): H 8.580 8.580 8.133 0.447 RESID 159 (A): N 132.313 132.313 131.899 0.414 RESID 159 (A): HA 4.124 4.124 4.195 -0.071 RESID 159 (A): CA 54.073 54.073 53.886 0.187 RESID 159 (A): CB 19.013 19.013 19.536 -0.523 RESID 159 (A): H 8.873 8.873 8.692 0.181 RESID 160 (D): N 111.257 111.257 116.534 -5.277 RESID 160 (D): HA 4.890 4.890 4.765 0.125 RESID 160 (D): CA 52.639 52.639 53.500 -0.861 RESID 160 (D): CB 43.587 43.587 43.450 0.137 RESID 160 (D): H 8.066 8.066 7.936 0.130 RESID 161 (C): N 115.837 115.837 118.771 -2.934 RESID 161 (C): HA 4.544 4.544 4.269 0.275 RESID 161 (C): CA 55.148 55.148 55.130 0.018 RESID 161 (C): CB 31.137 31.137 31.233 -0.097 RESID 161 (C): H 8.591 8.591 8.376 0.215 RESID 162 (G): N 103.888 103.888 108.005 -4.117 RESID 162 (G): CA 45.349 45.349 45.131 0.218 RESID 162 (G): H 6.844 6.844 7.439 -0.595 RESID 163 (Q): N 120.718 120.718 121.828 -1.110 RESID 163 (Q): HA 5.069 5.069 4.330 0.739 RESID 163 (Q): CA 54.809 54.809 56.325 -1.516 RESID 163 (Q): CB 30.590 30.590 28.282 2.308 RESID 163 (Q): H 9.066 9.066 8.592 0.474 RESID 164 (L): N 125.816 125.816 127.504 -1.688 RESID 164 (L): HA 4.607 4.607 3.979 0.628 RESID 164 (L): CA 54.739 54.739 56.941 -2.201 RESID 164 (L): CB 43.362 43.362 41.536 1.826 RESID 164 (L): H 8.593 8.593 8.932 -0.339 N HA C CA CB H RESID 3 (N): 1.718 0.148 ----- 0.060 -1.206 0.218 RESID 4 (P): ----- 0.130 ----- -0.313 0.300 ----- RESID 5 (T): -1.900 0.614 ----- -0.623 -30.240 0.604 RESID 6 (V): -1.245 0.125 ----- 0.237 0.588 0.222 RESID 7 (F): 2.796 0.429 ----- -0.012 0.455 1.278 RESID 8 (F): -1.296 1.022 ----- -3.797 1.652 1.401 RESID 9 (D): -0.600 0.886 ----- -0.449 0.228 0.842 RESID 10 (I): -2.341 0.713 ----- -1.930 1.066 0.925 RESID 11 (A): 1.164 0.483 ----- 0.192 30.742 0.457 RESID 12 (V): -6.214 -0.252 ----- -0.606 0.938 0.219 RESID 13 (D): 1.568 0.093 ----- 0.144 -0.398 1.120 RESID 14 (G): -1.970 ----- ----- 0.111 ----- -0.006 RESID 15 (E): -0.218 0.128 ----- 0.052 -0.080 0.284 RESID 16 (P): ----- -0.540 ----- 1.645 29.614 ----- RESID 17 (L): 1.927 0.573 ----- -1.293 1.646 0.519 RESID 18 (G): -2.049 ----- ----- 0.129 ----- -0.131 RESID 19 (R): -1.300 0.768 ----- 0.119 0.533 0.019 RESID 20 (V): 2.753 -0.232 ----- -0.462 2.665 0.662 RESID 21 (S): -0.683 0.260 ----- -0.500 -29.172 0.988 RESID 22 (F): 0.601 0.061 ----- -1.652 -1.111 0.149 RESID 23 (E): -1.064 0.227 ----- -0.296 1.320 -0.298 RESID 24 (L): -5.633 0.143 ----- -3.186 0.225 0.253 RESID 25 (F): 1.079 0.415 ----- -2.630 -0.842 -0.279 RESID 26 (A): 4.627 -0.510 ----- -0.312 -0.118 0.844 RESID 27 (D): -3.334 -0.249 ----- -1.441 -1.785 0.666 RESID 28 (K): 0.633 0.130 ----- -0.800 1.624 -0.320 RESID 29 (V): 0.258 -0.107 ----- -0.826 0.579 0.216 RESID 30 (P): ----- 0.136 ----- 0.489 -0.875 ----- RESID 31 (K): 4.285 0.046 ----- 0.856 0.846 1.989 RESID 32 (T): 10.622 0.127 ----- -27.953 -29.435 2.630 RESID 33 (A): 0.603 -0.319 ----- 0.490 -0.174 0.929 RESID 34 (E): -1.212 0.567 ----- -2.080 28.422 -0.479 RESID 35 (N): -2.659 -0.365 ----- 0.177 0.977 -0.327 RESID 36 (F): -3.325 -0.268 ----- 0.999 0.643 -0.714 RESID 37 (R): 1.077 -0.303 ----- 0.999 -0.306 -0.170 RESID 38 (A): -4.104 -0.039 ----- -0.741 -0.132 0.719 RESID 39 (L): 1.942 -0.202 ----- -0.879 -0.819 0.498 RESID 40 (S): 3.755 0.412 ----- 0.487 -0.032 -0.306 RESID 41 (T): -4.805 0.222 ----- -1.499 0.308 -0.188 RESID 42 (G): -0.961 ----- ----- 0.284 ----- -0.613 RESID 43 (E): -3.606 0.183 ----- -0.331 0.904 0.153 RESID 44 (K): -0.985 0.348 ----- -2.982 -2.030 1.608 RESID 45 (G): 0.098 ----- ----- -0.736 ----- -0.384 RESID 46 (F): -1.399 -0.232 ----- -1.976 0.312 -1.045 RESID 47 (G): -3.413 ----- ----- -0.033 ----- -0.963 RESID 48 (Y): -7.694 -0.359 ----- 0.237 -0.563 -1.475 RESID 49 (K): 3.448 -0.532 ----- 2.618 -1.413 0.348 RESID 50 (G): 5.028 ----- ----- 0.316 ----- 0.511 RESID 51 (S): -1.443 0.203 ----- -0.278 0.705 0.669 RESID 52 (C): -1.457 0.491 ----- -0.532 0.253 1.765 RESID 53 (F): 4.675 -0.357 ----- 1.157 -2.665 0.365 RESID 54 (H): -2.997 -0.206 ----- 1.458 0.558 -0.748 RESID 55 (R): 2.650 0.511 ----- -1.512 3.345 -1.238 RESID 56 (I): 2.283 0.166 ----- 0.473 0.543 1.259 RESID 57 (I): 0.884 0.260 ----- -0.039 0.160 0.254 RESID 58 (P): ----- -0.236 ----- -0.146 2.050 ----- RESID 59 (G): 5.811 ----- ----- -0.797 ----- 1.209 RESID 60 (F): -2.748 -0.088 ----- -1.440 -2.708 0.156 RESID 61 (M): 0.076 0.361 ----- -0.715 1.051 0.212 RESID 62 (C): -3.440 -0.497 ----- -0.312 28.510 0.164 RESID 63 (Q): 8.426 0.538 ----- -0.651 -1.923 1.363 RESID 64 (G): 0.523 ----- ----- -1.457 ----- -0.981 RESID 65 (G): -1.860 ----- ----- 2.003 ----- 1.614 RESID 66 (D): 0.746 0.046 ----- -2.777 -2.487 1.379 RESID 67 (F): -4.078 0.006 ----- -1.942 0.435 -0.513 RESID 68 (T): -6.349 0.599 ----- -0.671 -0.401 -0.057 RESID 69 (R): -1.920 0.143 ----- -3.693 31.016 -0.263 RESID 70 (H): -1.709 -0.283 ----- 0.161 27.651 -1.343 RESID 71 (N): -6.062 -0.205 ----- -0.385 -0.048 -0.831 RESID 72 (G): 2.168 ----- ----- -0.430 ----- 1.791 RESID 73 (T): -4.149 0.092 ----- -0.371 -28.230 -0.315 RESID 74 (G): 2.323 ----- ----- -2.404 ----- -0.088 RESID 75 (G): 1.310 ----- ----- -1.673 ----- -0.173 RESID 76 (K): -2.449 0.715 ----- -1.962 2.776 -1.020 RESID 77 (S): -2.870 0.554 ----- -0.818 -24.713 ----- RESID 78 (I): -13.079 0.342 ----- -0.427 -0.213 -0.606 RESID 79 (Y): 1.470 0.170 ----- -3.239 -0.756 0.165 RESID 80 (G): 1.038 ----- ----- -1.476 ----- -0.487 RESID 81 (E): 3.387 -0.110 ----- 1.256 0.240 0.411 RESID 82 (K): ----- 1.454 ----- -1.583 2.581 0.402 RESID 83 (F): 0.381 -0.005 ----- 0.548 0.161 1.290 RESID 84 (E): 0.496 -0.385 ----- -0.084 -0.762 0.800 RESID 85 (D): -4.602 -0.299 ----- -1.818 -0.794 0.018 RESID 86 (E): 10.094 -0.392 ----- 2.929 0.896 0.727 RESID 87 (N): -7.246 0.138 ----- 0.538 0.139 -0.480 RESID 88 (F): -1.937 1.041 ----- -0.312 0.272 0.237 RESID 89 (I): -0.829 -0.176 ----- 0.924 1.250 0.386 RESID 90 (L): -3.437 0.127 ----- 0.904 1.293 -0.041 RESID 91 (K): -2.326 0.520 ----- -1.673 0.978 0.123 RESID 92 (H): 0.613 -0.075 ----- 0.009 -1.761 2.206 RESID 93 (T): -5.071 -0.169 ----- -0.634 -0.626 -0.624 RESID 94 (G): -0.497 ----- ----- 2.300 ----- -0.150 RESID 95 (P): ----- -0.736 ----- -0.272 29.133 ----- RESID 96 (G): 3.569 ----- ----- -0.822 ----- 0.777 RESID 97 (I): 1.122 -0.236 ----- 0.376 -1.342 -0.506 RESID 98 (L): 2.050 0.496 ----- 0.455 -1.290 -0.510 RESID 99 (S): 1.897 0.229 ----- -2.370 -1.077 0.817 RESID 100 (M): 0.849 0.605 ----- -1.275 -0.126 -0.380 RESID 101 (A): -0.979 0.567 ----- -1.421 -0.308 -0.324 RESID 102 (N): -5.416 0.010 ----- 0.732 0.297 -0.067 RESID 103 (A): 0.995 0.635 ----- -4.421 -0.213 0.300 RESID 104 (G): 4.442 ----- ----- -1.396 ----- 0.256 RESID 105 (P): ----- -0.074 ----- 1.301 1.769 ----- RESID 106 (N): -1.323 -0.360 ----- -0.446 0.457 0.005 RESID 107 (T): 1.502 -0.046 ----- -1.254 -30.988 2.405 RESID 108 (N): 2.018 -0.817 ----- 3.737 -1.177 -0.184 RESID 109 (G): 5.190 ----- ----- 1.842 ----- 0.373 RESID 110 (S): 2.626 0.521 ----- -1.222 3.619 0.322 RESID 111 (Q): 5.831 1.042 ----- -0.183 1.936 0.731 RESID 112 (F): 3.199 1.738 ----- -2.789 3.720 0.367 RESID 113 (F): -7.565 0.716 ----- -2.984 1.742 2.445 RESID 114 (I): -7.781 0.964 ----- -1.127 1.077 0.795 RESID 115 (C): -2.810 0.046 ----- 2.614 30.813 1.096 RESID 116 (T): -2.970 0.049 ----- -1.683 -2.363 0.984 RESID 117 (A): 0.309 -0.024 ----- -1.021 1.976 0.407 RESID 118 (K): -2.895 -0.207 ----- 0.276 1.353 0.215 RESID 119 (T): 1.537 1.581 ----- -1.456 ----- -0.418 RESID 120 (E): 2.249 0.150 ----- 0.589 ----- 1.604 RESID 121 (W): -1.422 0.208 ----- 1.525 -1.461 -0.234 RESID 122 (L): -0.039 0.320 ----- -2.383 -2.525 0.299 RESID 123 (D): 4.854 0.847 ----- 0.588 -0.768 -0.179 RESID 124 (G): 4.520 ----- ----- -0.765 ----- 0.969 RESID 125 (K): -2.974 -0.006 ----- -0.298 3.019 -0.618 RESID 126 (H): 5.215 -0.116 ----- -0.159 ----- -0.004 RESID 127 (V): 4.814 -0.206 ----- 2.112 -1.043 -0.357 RESID 128 (V): 5.759 -0.293 ----- ----- -1.127 0.723 RESID 129 (F): -4.035 0.224 ----- -0.252 2.572 0.100 RESID 130 (G): 2.734 ----- ----- 1.030 ----- -0.045 RESID 131 (K): -2.610 0.615 ----- -1.061 0.144 -0.056 RESID 132 (V): -2.362 0.033 ----- -0.913 1.949 0.319 RESID 133 (K): 3.159 0.295 ----- -0.450 0.507 0.736 RESID 134 (E): 3.416 0.156 ----- -0.528 -0.063 -0.074 RESID 135 (G): -1.424 ----- ----- 0.078 ----- -0.067 RESID 136 (M): 2.411 0.413 ----- -0.097 -1.865 0.415 RESID 137 (N): -3.010 0.022 ----- -0.267 -2.422 0.415 RESID 138 (I): 4.651 -0.124 ----- -2.915 -2.519 -0.710 RESID 139 (V): 2.396 0.110 ----- 0.063 0.288 -0.600 RESID 140 (E): -1.859 -0.017 ----- 0.325 0.106 0.619 RESID 141 (A): -1.738 -0.035 ----- -0.032 -0.383 -0.164 RESID 142 (M): -0.443 -0.313 ----- 0.285 1.396 0.320 RESID 143 (E): -0.874 -0.348 ----- 0.253 1.457 -0.328 RESID 144 (R): -4.991 -0.125 ----- -0.366 0.143 -0.254 RESID 145 (F): -1.140 -0.009 ----- 0.668 -0.430 -0.432 RESID 146 (G): -2.922 ----- ----- 0.464 ----- 0.077 RESID 147 (S): -6.007 -0.025 ----- 1.323 ----- -0.153 RESID 148 (R): -4.339 -0.096 ----- 2.662 2.103 -0.055 RESID 149 (N): -6.266 0.134 ----- -1.352 -1.528 -0.717 RESID 150 (G): 2.090 ----- ----- -0.531 ----- 0.344 RESID 151 (K): -2.705 0.045 ----- -0.879 -0.810 -1.065 RESID 152 (T): 6.225 0.687 ----- -0.209 -0.383 0.794 RESID 153 (S): -3.101 0.060 ----- -2.453 -0.270 0.250 RESID 154 (K): -1.116 0.110 ----- -0.620 4.126 0.025 RESID 155 (K): 0.047 -0.247 ----- 1.050 -0.656 0.358 RESID 156 (I): 3.872 0.304 ----- -1.439 -0.530 0.612 RESID 157 (T): -3.314 0.180 ----- -0.297 0.971 0.314 RESID 158 (I): 0.128 -0.657 ----- 0.483 -1.565 0.447 RESID 159 (A): 0.414 -0.071 ----- 0.187 -0.523 0.181 RESID 160 (D): -5.277 0.125 ----- -0.861 0.137 0.130 RESID 161 (C): -2.934 0.275 ----- 0.018 -0.097 0.215 RESID 162 (G): -4.117 ----- ----- 0.218 ----- -0.595 RESID 163 (Q): -1.110 0.739 ----- -1.516 2.308 0.474 RESID 164 (L): -1.688 0.628 ----- -2.201 1.826 -0.339 DATA CS_STAT_INFO N RMS: 3.638 ppm Count: 155 Average Difference: 0.366 +/- 3.631 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 186 Average Difference: -0.119 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.605 ppm Count: 162 Average Difference: 0.593 +/- 2.544 ppm DATA CS_STAT_INFO CB RMS: 9.478 ppm Count: 136 Average Difference: -0.626 +/- 9.493 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 155 Average Difference: -0.233 +/- 0.747 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.350 -0.174 RESID 2 (V): CA 61.492 61.492 62.424 -0.932 RESID 2 (V): CB 33.126 33.126 33.456 -0.330 RESID 3 (N): N 126.515 126.515 124.727 1.788 RESID 3 (N): HA 5.137 5.137 5.194 -0.057 RESID 3 (N): CA 51.008 51.008 50.653 0.355 RESID 3 (N): CB 37.799 37.799 40.032 -2.233 RESID 3 (N): H 8.600 8.600 8.495 0.105 RESID 4 (P): HA 4.753 4.753 4.478 0.275 RESID 4 (P): CA 62.669 62.669 62.824 -0.155 RESID 4 (P): CB 33.138 33.138 32.662 0.476 RESID 5 (T): N 114.826 114.826 115.875 -1.049 RESID 5 (T): HA 5.716 5.716 4.908 0.808 RESID 5 (T): CA 60.698 60.698 61.403 -0.705 RESID 5 (T): CB 41.142 41.142 71.869 -30.727 RESID 5 (T): H 8.771 8.771 8.115 0.656 RESID 6 (V): N 120.113 120.113 123.844 -3.731 RESID 6 (V): HA 5.339 5.339 5.448 -0.109 RESID 6 (V): CA 58.797 58.797 59.228 -0.431 RESID 6 (V): CB 36.135 36.135 35.522 0.613 RESID 6 (V): H 8.741 8.741 8.214 0.527 RESID 7 (F): N 118.968 118.968 122.702 -3.734 RESID 7 (F): HA 5.895 5.895 5.120 0.775 RESID 7 (F): CA 55.688 55.688 55.892 -0.204 RESID 7 (F): CB 43.043 43.043 41.603 1.440 RESID 7 (F): H 8.954 8.954 8.278 0.676 RESID 8 (F): N 116.774 116.774 120.331 -3.557 RESID 8 (F): HA 5.317 5.317 4.685 0.632 RESID 8 (F): CA 53.423 53.423 57.377 -3.954 RESID 8 (F): CB 42.870 42.870 41.830 1.040 RESID 8 (F): H 9.540 9.540 8.389 1.151 RESID 9 (D): N 123.959 123.959 124.945 -0.986 RESID 9 (D): HA 5.533 5.533 4.673 0.860 RESID 9 (D): CA 54.765 54.765 55.580 -0.815 RESID 9 (D): CB 41.313 41.313 41.580 -0.267 RESID 9 (D): H 9.266 9.266 9.088 0.178 RESID 10 (I): N 124.122 124.122 125.537 -1.415 RESID 10 (I): HA 5.172 5.172 4.657 0.515 RESID 10 (I): CA 58.159 58.159 59.880 -1.721 RESID 10 (I): CB 37.703 37.703 37.470 0.233 RESID 10 (I): H 9.030 9.030 7.856 1.174 RESID 11 (A): N 132.244 132.244 130.744 1.500 RESID 11 (A): HA 5.165 5.165 5.033 0.132 RESID 11 (A): CA 50.664 50.664 50.012 0.652 RESID 11 (A): CB 52.561 52.561 22.963 29.598 RESID 11 (A): H 9.603 9.603 9.272 0.331 RESID 12 (V): N 118.199 118.199 121.426 -3.227 RESID 12 (V): HA 4.511 4.511 4.722 -0.211 RESID 12 (V): CA 60.426 60.426 61.205 -0.779 RESID 12 (V): CB 33.181 33.181 32.989 0.193 RESID 12 (V): H 8.943 8.943 8.832 0.111 RESID 13 (D): N 130.748 130.748 129.235 1.513 RESID 13 (D): HA 4.320 4.320 4.280 0.040 RESID 13 (D): CA 55.826 55.826 55.376 0.450 RESID 13 (D): CB 39.835 39.835 39.836 -0.000 RESID 13 (D): H 9.846 9.846 8.963 0.883 RESID 14 (G): N 101.493 101.493 103.734 -2.241 RESID 14 (G): CA 45.082 45.082 44.937 0.145 RESID 14 (G): H 8.558 8.558 8.622 -0.064 RESID 15 (E): N 123.014 123.014 123.777 -0.763 RESID 15 (E): HA 4.836 4.836 4.687 0.149 RESID 15 (E): CA 52.753 52.753 52.855 -0.102 RESID 15 (E): CB 30.236 30.236 30.168 0.068 RESID 15 (E): H 8.046 8.046 7.654 0.392 RESID 16 (P): HA 4.176 4.176 4.600 -0.424 RESID 16 (P): CA 64.546 64.546 63.002 1.544 RESID 16 (P): CB 62.111 62.111 32.374 29.737 RESID 17 (L): N 125.784 125.784 123.995 1.789 RESID 17 (L): HA 4.687 4.687 4.127 0.560 RESID 17 (L): CA 55.348 55.348 56.605 -1.257 RESID 17 (L): CB 44.157 44.157 42.548 1.609 RESID 17 (L): H 9.189 9.189 8.769 0.420 RESID 18 (G): N 102.200 102.200 103.848 -1.648 RESID 18 (G): CA 44.969 44.969 44.616 0.353 RESID 18 (G): H 7.256 7.256 7.468 -0.212 RESID 19 (R): N 120.995 120.995 123.168 -2.173 RESID 19 (R): HA 5.622 5.622 4.717 0.905 RESID 19 (R): CA 55.015 55.015 55.001 0.014 RESID 19 (R): CB 33.340 33.340 32.885 0.455 RESID 19 (R): H 8.320 8.320 8.371 -0.051 RESID 20 (V): N 126.616 126.616 124.339 2.277 RESID 20 (V): HA 4.603 4.603 4.783 -0.180 RESID 20 (V): CA 59.941 59.941 61.555 -1.614 RESID 20 (V): CB 34.883 34.883 33.340 1.543 RESID 20 (V): H 9.364 9.364 8.635 0.729 RESID 21 (S): N 120.061 120.061 120.343 -0.282 RESID 21 (S): HA 5.515 5.515 5.132 0.383 RESID 21 (S): CA 55.317 55.317 55.670 -0.353 RESID 21 (S): CB 36.773 36.773 65.619 -28.846 RESID 21 (S): H 8.768 8.768 7.854 0.914 RESID 22 (F): N 118.878 118.878 117.455 1.423 RESID 22 (F): HA 5.237 5.237 5.237 0.000 RESID 22 (F): CA 55.688 55.688 56.736 -1.048 RESID 22 (F): CB 42.574 42.574 42.914 -0.340 RESID 22 (F): H 9.508 9.508 9.069 0.439 RESID 23 (E): N 122.926 122.926 123.566 -0.640 RESID 23 (E): HA 4.749 4.749 4.521 0.228 RESID 23 (E): CA 54.949 54.949 54.852 0.097 RESID 23 (E): CB 31.629 31.629 30.196 1.433 RESID 23 (E): H 8.740 8.740 8.999 -0.259 RESID 24 (L): N 122.262 122.262 127.944 -5.682 RESID 24 (L): HA 4.697 4.697 4.509 0.188 RESID 24 (L): CA 51.551 51.551 54.292 -2.741 RESID 24 (L): CB 43.120 43.120 42.515 0.605 RESID 24 (L): H 8.185 8.185 7.956 0.229 RESID 25 (F): N 124.423 124.423 125.056 -0.633 RESID 25 (F): HA 5.108 5.108 4.647 0.461 RESID 25 (F): CA 54.290 54.290 57.486 -3.196 RESID 25 (F): CB 35.961 35.961 36.505 -0.544 RESID 25 (F): H 8.815 8.815 9.265 -0.450 RESID 26 (A): N 128.683 128.683 125.661 3.022 RESID 26 (A): HA 3.771 3.771 4.351 -0.580 RESID 26 (A): CA 54.286 54.286 54.475 -0.189 RESID 26 (A): CB 18.625 18.625 18.401 0.224 RESID 26 (A): H 8.433 8.433 8.199 0.234 RESID 27 (D): N 114.069 114.069 117.659 -3.590 RESID 27 (D): HA 4.243 4.243 4.531 -0.288 RESID 27 (D): CA 55.328 55.328 56.458 -1.130 RESID 27 (D): CB 38.855 38.855 41.204 -2.349 RESID 27 (D): H 9.052 9.052 8.204 0.848 RESID 28 (K): N 117.763 117.763 116.575 1.188 RESID 28 (K): HA 4.571 4.571 4.451 0.120 RESID 28 (K): CA 56.232 56.232 56.991 -0.759 RESID 28 (K): CB 35.922 35.922 34.761 1.161 RESID 28 (K): H 7.545 7.545 8.053 -0.508 RESID 29 (V): N 114.212 114.212 115.587 -1.375 RESID 29 (V): HA 4.451 4.451 4.657 -0.206 RESID 29 (V): CA 58.089 58.089 59.063 -0.974 RESID 29 (V): CB 31.745 31.745 31.750 -0.005 RESID 29 (V): H 8.368 8.368 8.210 0.158 RESID 30 (P): HA 4.395 4.395 4.394 0.001 RESID 30 (P): CA 66.083 66.083 65.494 0.589 RESID 30 (P): CB 31.304 31.304 31.892 -0.588 RESID 31 (K): N 123.500 123.500 118.666 4.834 RESID 31 (K): HA 4.007 4.007 4.028 -0.021 RESID 31 (K): CA 60.356 60.356 59.123 1.232 RESID 31 (K): CB 32.279 32.279 31.615 0.664 RESID 31 (K): H 10.663 10.663 8.597 2.066 RESID 32 (T): N 123.707 123.707 112.725 10.982 RESID 32 (T): HA 3.988 3.988 4.130 -0.142 RESID 32 (T): CA 37.678 37.678 65.892 -28.214 RESID 32 (T): CB 38.883 38.883 68.400 -29.517 RESID 32 (T): H 10.283 10.283 7.627 2.656 RESID 33 (A): N 125.366 125.366 124.367 0.999 RESID 33 (A): HA 4.037 4.037 4.355 -0.318 RESID 33 (A): CA 55.867 55.867 55.495 0.372 RESID 33 (A): CB 18.235 18.235 18.382 -0.147 RESID 33 (A): H 9.281 9.281 8.429 0.852 RESID 34 (E): N 117.040 117.040 118.261 -1.221 RESID 34 (E): HA 4.509 4.509 3.926 0.583 RESID 34 (E): CA 57.886 57.886 59.746 -1.860 RESID 34 (E): CB 57.903 57.903 29.440 28.463 RESID 34 (E): H 8.027 8.027 8.153 -0.126 RESID 35 (N): N 115.398 115.398 118.044 -2.646 RESID 35 (N): HA 4.054 4.054 4.422 -0.368 RESID 35 (N): CA 56.631 56.631 56.392 0.239 RESID 35 (N): CB 39.465 39.465 38.450 1.015 RESID 35 (N): H 7.139 7.139 7.577 -0.438 RESID 36 (F): N 117.607 117.607 121.179 -3.572 RESID 36 (F): HA 4.109 4.109 4.418 -0.309 RESID 36 (F): CA 61.391 61.391 60.258 1.133 RESID 36 (F): CB 40.013 40.013 39.200 0.813 RESID 36 (F): H 7.012 7.012 7.811 -0.799 RESID 37 (R): N 120.804 120.804 120.039 0.765 RESID 37 (R): HA 3.632 3.632 3.933 -0.301 RESID 37 (R): CA 60.381 60.381 59.085 1.296 RESID 37 (R): CB 29.860 29.860 29.826 0.035 RESID 37 (R): H 8.935 8.935 8.852 0.083 RESID 38 (A): N 118.869 118.869 122.062 -3.193 RESID 38 (A): HA 4.069 4.069 4.118 -0.049 RESID 38 (A): CA 54.340 54.340 54.808 -0.468 RESID 38 (A): CB 18.235 18.235 18.235 0.000 RESID 38 (A): H 8.687 8.687 7.849 0.838 RESID 39 (L): N 120.488 120.488 118.670 1.818 RESID 39 (L): HA 3.744 3.744 3.873 -0.129 RESID 39 (L): CA 57.115 57.115 57.236 -0.121 RESID 39 (L): CB 41.026 41.026 41.833 -0.807 RESID 39 (L): H 8.173 8.173 7.645 0.528 RESID 40 (S): N 118.952 118.952 115.082 3.870 RESID 40 (S): HA 4.444 4.444 3.851 0.593 RESID 40 (S): CA 62.334 62.334 61.822 0.512 RESID 40 (S): CB 62.884 62.884 62.599 0.285 RESID 40 (S): H 7.900 7.900 8.299 -0.399 RESID 41 (T): N 108.208 108.208 111.028 -2.820 RESID 41 (T): HA 4.288 4.288 4.011 0.277 RESID 41 (T): CA 62.810 62.810 64.479 -1.669 RESID 41 (T): CB 69.221 69.221 69.159 0.062 RESID 41 (T): H 7.974 7.974 7.773 0.201 RESID 42 (G): N 108.122 108.122 108.734 -0.612 RESID 42 (G): CA 45.757 45.757 45.300 0.458 RESID 42 (G): H 7.582 7.582 7.624 -0.042 RESID 43 (E): N 118.454 118.454 121.729 -3.275 RESID 43 (E): HA 4.120 4.120 3.919 0.201 RESID 43 (E): CA 58.357 58.357 58.552 -0.195 RESID 43 (E): CB 29.942 29.942 29.088 0.854 RESID 43 (E): H 8.009 8.009 7.838 0.171 RESID 44 (K): N 118.055 118.055 119.541 -1.486 RESID 44 (K): HA 4.281 4.281 3.941 0.340 RESID 44 (K): CA 54.120 54.120 57.293 -3.173 RESID 44 (K): CB 30.296 30.296 32.482 -2.186 RESID 44 (K): H 9.102 9.102 7.308 1.794 RESID 45 (G): N 105.305 105.305 105.823 -0.518 RESID 45 (G): CA 44.531 44.531 45.556 -1.026 RESID 45 (G): H 7.939 7.939 8.249 -0.310 RESID 46 (F): N 113.461 113.461 115.408 -1.947 RESID 46 (F): HA 4.624 4.624 4.490 0.134 RESID 46 (F): CA 53.881 53.881 56.306 -2.425 RESID 46 (F): CB 39.468 39.468 39.438 0.030 RESID 46 (F): H 6.413 6.413 7.366 -0.953 RESID 47 (G): N 104.416 104.416 107.858 -3.442 RESID 47 (G): CA 45.458 45.458 45.106 0.352 RESID 47 (G): H 7.686 7.686 8.641 -0.955 RESID 48 (Y): N 113.530 113.530 122.478 -8.948 RESID 48 (Y): HA 4.208 4.208 4.321 -0.113 RESID 48 (Y): CA 57.039 57.039 57.877 -0.838 RESID 48 (Y): CB 38.419 38.419 40.843 -2.424 RESID 48 (Y): H 6.887 6.887 8.254 -1.367 RESID 49 (K): N 124.631 124.631 123.116 1.515 RESID 49 (K): HA 3.595 3.595 3.793 -0.198 RESID 49 (K): CA 60.882 60.882 57.952 2.930 RESID 49 (K): CB 31.168 31.168 31.292 -0.124 RESID 49 (K): H 8.474 8.474 8.541 -0.067 RESID 50 (G): N 117.591 117.591 111.929 5.662 RESID 50 (G): CA 45.041 45.041 44.473 0.568 RESID 50 (G): H 9.482 9.482 8.777 0.705 RESID 51 (S): N 116.156 116.156 116.823 -0.667 RESID 51 (S): HA 4.658 4.658 4.681 -0.023 RESID 51 (S): CA 58.682 58.682 59.631 -0.949 RESID 51 (S): CB 64.607 64.607 64.585 0.022 RESID 51 (S): H 8.397 8.397 8.507 -0.110 RESID 52 (C): N 114.800 114.800 114.475 0.325 RESID 52 (C): HA 5.895 5.895 5.217 0.678 RESID 52 (C): CA 55.965 55.965 56.459 -0.494 RESID 52 (C): CB 31.719 31.719 31.922 -0.203 RESID 52 (C): H 9.858 9.858 8.425 1.433 RESID 53 (F): N 122.839 122.839 117.869 4.970 RESID 53 (F): HA 4.853 4.853 4.834 0.019 RESID 53 (F): CA 58.083 58.083 57.623 0.460 RESID 53 (F): CB 38.728 38.728 40.874 -2.146 RESID 53 (F): H 8.702 8.702 9.077 -0.375 RESID 54 (H): N 119.944 119.944 121.186 -1.242 RESID 54 (H): HA 4.706 4.706 4.846 -0.140 RESID 54 (H): CA 56.985 56.985 55.578 1.407 RESID 54 (H): CB 31.344 31.344 30.674 0.670 RESID 54 (H): H 7.623 7.623 8.680 -1.057 RESID 55 (R): N 122.758 122.758 119.719 3.039 RESID 55 (R): HA 5.099 5.099 4.759 0.340 RESID 55 (R): CA 54.703 54.703 56.755 -2.051 RESID 55 (R): CB 33.771 33.771 32.633 1.138 RESID 55 (R): H 7.031 7.031 7.792 -0.761 RESID 56 (I): N 126.170 126.170 126.258 -0.088 RESID 56 (I): HA 4.589 4.589 4.466 0.123 RESID 56 (I): CA 61.451 61.451 61.262 0.189 RESID 56 (I): CB 41.632 41.632 42.324 -0.692 RESID 56 (I): H 9.166 9.166 9.014 0.152 RESID 57 (I): N 127.731 127.731 126.260 1.471 RESID 57 (I): HA 5.197 5.197 4.951 0.246 RESID 57 (I): CA 57.614 57.614 57.814 -0.200 RESID 57 (I): CB 40.015 40.015 39.718 0.297 RESID 57 (I): H 8.718 8.718 8.080 0.638 RESID 58 (P): HA 4.324 4.324 4.596 -0.272 RESID 58 (P): CA 62.949 62.949 62.995 -0.046 RESID 58 (P): CB 31.911 31.911 29.515 2.396 RESID 59 (G): N 113.877 113.877 107.277 6.600 RESID 59 (G): CA 45.178 45.178 45.868 -0.690 RESID 59 (G): H 9.679 9.679 8.628 1.051 RESID 60 (F): N 118.955 118.955 119.046 -0.091 RESID 60 (F): HA 5.093 5.093 4.647 0.446 RESID 60 (F): CA 56.745 56.745 59.134 -2.389 RESID 60 (F): CB 39.693 39.693 41.529 -1.837 RESID 60 (F): H 8.095 8.095 7.752 0.343 RESID 61 (M): N 110.963 110.963 112.085 -1.122 RESID 61 (M): HA 5.311 5.311 5.123 0.188 RESID 61 (M): CA 54.802 54.802 55.298 -0.496 RESID 61 (M): CB 34.892 34.892 33.916 0.976 RESID 61 (M): H 8.088 8.088 7.738 0.350 RESID 62 (C): N 114.627 114.627 119.511 -4.884 RESID 62 (C): HA 4.873 4.873 4.700 0.173 RESID 62 (C): CA 57.335 57.335 58.156 -0.821 RESID 62 (C): CB 60.060 60.060 30.241 29.819 RESID 62 (C): H 8.474 8.474 8.588 -0.114 RESID 63 (Q): N 126.463 126.463 118.579 7.884 RESID 63 (Q): HA 5.376 5.376 4.825 0.551 RESID 63 (Q): CA 54.524 54.524 55.833 -1.309 RESID 63 (Q): CB 30.400 30.400 32.193 -1.792 RESID 63 (Q): H 9.651 9.651 8.745 0.906 RESID 64 (G): N 110.531 110.531 110.283 0.248 RESID 64 (G): CA 44.400 44.400 43.952 0.448 RESID 64 (G): H 7.352 7.352 7.943 -0.591 RESID 65 (G): N 105.572 105.572 107.463 -1.891 RESID 65 (G): CA 46.425 46.425 44.558 1.867 RESID 65 (G): H 9.292 9.292 8.031 1.261 RESID 66 (D): N 123.656 123.656 116.997 6.659 RESID 66 (D): HA 4.290 4.290 4.656 -0.366 RESID 66 (D): CA 51.505 51.505 53.014 -1.509 RESID 66 (D): CB 38.702 38.702 43.599 -4.897 RESID 66 (D): H 9.910 9.910 8.190 1.720 RESID 67 (F): N 115.914 115.914 114.052 1.862 RESID 67 (F): HA 4.597 4.597 4.796 -0.199 RESID 67 (F): CA 55.784 55.784 56.578 -0.794 RESID 67 (F): CB 39.357 39.357 39.993 -0.636 RESID 67 (F): H 6.624 6.624 7.964 -1.340 RESID 68 (T): N 108.853 108.853 118.407 -9.554 RESID 68 (T): HA 4.638 4.638 4.264 0.374 RESID 68 (T): CA 61.621 61.621 62.346 -0.725 RESID 68 (T): CB 68.789 68.789 69.728 -0.939 RESID 68 (T): H 7.320 7.320 7.717 -0.397 RESID 69 (R): N 121.780 121.780 123.711 -1.931 RESID 69 (R): HA 4.362 4.362 3.987 0.375 RESID 69 (R): CA 55.028 55.028 56.979 -1.951 RESID 69 (R): CB 61.533 61.533 30.768 30.765 RESID 69 (R): H 8.655 8.655 8.423 0.232 RESID 70 (H): N 112.009 112.009 117.089 -5.080 RESID 70 (H): HA 4.398 4.398 4.866 -0.468 RESID 70 (H): CA 57.135 57.135 54.787 2.348 RESID 70 (H): CB 58.434 58.434 29.327 29.107 RESID 70 (H): H 6.838 6.838 8.375 -1.537 RESID 71 (N): N 112.340 112.340 119.227 -6.887 RESID 71 (N): HA 4.595 4.595 4.602 -0.007 RESID 71 (N): CA 52.160 52.160 53.213 -1.053 RESID 71 (N): CB 38.707 38.707 39.337 -0.630 RESID 71 (N): H 7.519 7.519 8.167 -0.648 RESID 72 (G): N 110.239 110.239 108.497 1.742 RESID 72 (G): CA 44.573 44.573 45.391 -0.818 RESID 72 (G): H 9.619 9.619 8.337 1.282 RESID 73 (T): N 111.802 111.802 114.815 -3.013 RESID 73 (T): HA 4.487 4.487 4.390 0.097 RESID 73 (T): CA 62.070 62.070 62.374 -0.304 RESID 73 (T): CB 40.762 40.762 70.797 -30.035 RESID 73 (T): H 7.930 7.930 7.969 -0.039 RESID 74 (G): N 113.668 113.668 112.392 1.276 RESID 74 (G): CA 44.908 44.908 44.984 -0.076 RESID 74 (G): H 8.669 8.669 7.538 1.131 RESID 75 (G): N 108.813 108.813 110.932 -2.119 RESID 75 (G): CA 43.037 43.037 44.664 -1.627 RESID 75 (G): H 8.066 8.066 7.868 0.198 RESID 76 (K): N 115.526 115.526 116.518 -0.992 RESID 76 (K): HA 4.585 4.585 4.920 -0.335 RESID 76 (K): CA 55.707 55.707 54.692 1.015 RESID 76 (K): CB 34.515 34.515 35.378 -0.863 RESID 76 (K): H 6.981 6.981 8.113 -1.132 RESID 77 (S): N 114.105 114.105 114.763 -0.658 RESID 77 (S): HA 5.185 5.185 4.934 0.251 RESID 77 (S): CA 56.816 56.816 57.231 -0.415 RESID 77 (S): CB 38.963 38.963 62.718 -23.755 RESID 78 (I): N 110.963 110.963 114.316 -3.353 RESID 78 (I): HA 4.170 4.170 3.666 0.504 RESID 78 (I): CA 63.517 63.517 62.412 1.105 RESID 78 (I): CB 37.308 37.308 36.021 1.287 RESID 78 (I): H 8.557 8.557 7.522 1.035 RESID 79 (Y): N 120.472 120.472 117.139 3.333 RESID 79 (Y): HA 4.667 4.667 4.745 -0.078 RESID 79 (Y): CA 56.147 56.147 58.663 -2.516 RESID 79 (Y): CB 38.725 38.725 39.601 -0.876 RESID 79 (Y): H 8.007 8.007 7.620 0.387 RESID 80 (G): N 106.402 106.402 107.501 -1.099 RESID 80 (G): CA 43.748 43.748 46.505 -2.756 RESID 80 (G): H 7.115 7.115 7.945 -0.830 RESID 81 (E): N 122.838 122.838 118.242 4.596 RESID 81 (E): HA 3.946 3.946 4.618 -0.672 RESID 81 (E): CA 60.138 60.138 56.725 3.413 RESID 81 (E): CB 30.108 30.108 32.350 -2.242 RESID 81 (E): H 8.878 8.878 8.827 0.051 RESID 82 (K): HA 5.525 5.525 4.738 0.787 RESID 82 (K): CA 53.775 53.775 55.809 -2.034 RESID 82 (K): CB 36.311 36.311 34.168 2.143 RESID 82 (K): H 7.799 7.799 7.691 0.108 RESID 83 (F): N 116.432 116.432 115.942 0.490 RESID 83 (F): HA 4.945 4.945 4.913 0.032 RESID 83 (F): CA 55.737 55.737 55.693 0.044 RESID 83 (F): CB 41.294 41.294 41.096 0.198 RESID 83 (F): H 9.147 9.147 8.132 1.015 RESID 84 (E): N 119.352 119.352 118.542 0.810 RESID 84 (E): HA 3.802 3.802 4.231 -0.429 RESID 84 (E): CA 56.197 56.197 55.600 0.597 RESID 84 (E): CB 29.105 29.105 30.366 -1.261 RESID 84 (E): H 9.252 9.252 8.484 0.768 RESID 85 (D): N 118.583 118.583 121.305 -2.722 RESID 85 (D): HA 4.226 4.226 4.383 -0.157 RESID 85 (D): CA 53.974 53.974 54.891 -0.917 RESID 85 (D): CB 40.785 40.785 42.020 -1.235 RESID 85 (D): H 8.593 8.593 8.330 0.263 RESID 86 (E): N 131.488 131.488 124.008 7.480 RESID 86 (E): HA 3.795 3.795 4.441 -0.646 RESID 86 (E): CA 60.273 60.273 57.639 2.634 RESID 86 (E): CB 31.639 31.639 31.617 0.022 RESID 86 (E): H 9.461 9.461 8.840 0.621 RESID 87 (N): N 106.549 106.549 112.419 -5.870 RESID 87 (N): HA 4.130 4.130 3.875 0.255 RESID 87 (N): CA 52.589 52.589 52.120 0.469 RESID 87 (N): CB 39.349 39.349 39.272 0.077 RESID 87 (N): H 7.044 7.044 7.616 -0.572 RESID 88 (F): N 112.731 112.731 114.098 -1.367 RESID 88 (F): HA 5.927 5.927 4.915 1.012 RESID 88 (F): CA 55.688 55.688 56.084 -0.397 RESID 88 (F): CB 38.820 38.820 38.568 0.252 RESID 88 (F): H 8.319 8.319 7.991 0.328 RESID 89 (I): N 119.556 119.556 120.969 -1.413 RESID 89 (I): HA 3.652 3.652 3.844 -0.192 RESID 89 (I): CA 64.887 64.887 64.202 0.685 RESID 89 (I): CB 38.939 38.939 37.688 1.251 RESID 89 (I): H 8.302 8.302 8.001 0.301 RESID 90 (L): N 116.951 116.951 120.334 -3.383 RESID 90 (L): HA 4.456 4.456 4.371 0.085 RESID 90 (L): CA 54.185 54.185 53.260 0.925 RESID 90 (L): CB 41.910 41.910 40.685 1.224 RESID 90 (L): H 7.746 7.746 7.843 -0.097 RESID 91 (K): N 118.722 118.722 120.863 -2.141 RESID 91 (K): HA 4.628 4.628 4.076 0.552 RESID 91 (K): CA 54.315 54.315 55.906 -1.591 RESID 91 (K): CB 34.550 34.550 33.463 1.087 RESID 91 (K): H 8.057 8.057 7.896 0.161 RESID 92 (H): N 122.221 122.221 120.012 2.209 RESID 92 (H): HA 4.342 4.342 4.315 0.027 RESID 92 (H): CA 56.756 56.756 57.303 -0.547 RESID 92 (H): CB 25.895 25.895 27.719 -1.824 RESID 92 (H): H 10.706 10.706 8.403 2.303 RESID 93 (T): N 110.178 110.178 113.949 -3.771 RESID 93 (T): HA 4.004 4.004 4.453 -0.449 RESID 93 (T): CA 63.018 63.018 60.868 2.150 RESID 93 (T): CB 69.341 69.341 69.460 -0.119 RESID 93 (T): H 7.261 7.261 7.772 -0.511 RESID 94 (G): N 106.990 106.990 109.263 -2.273 RESID 94 (G): CA 45.454 45.454 44.354 1.100 RESID 94 (G): H 7.489 7.489 7.516 -0.027 RESID 95 (P): HA 3.804 3.804 4.622 -0.818 RESID 95 (P): CA 62.539 62.539 62.675 -0.136 RESID 95 (P): CB 61.952 61.952 32.499 29.453 RESID 96 (G): N 109.908 109.908 108.026 1.882 RESID 96 (G): CA 44.829 44.829 45.756 -0.927 RESID 96 (G): H 9.271 9.271 8.488 0.783 RESID 97 (I): N 121.176 121.176 120.599 0.577 RESID 97 (I): HA 4.115 4.115 4.428 -0.313 RESID 97 (I): CA 59.311 59.311 59.088 0.223 RESID 97 (I): CB 37.758 37.758 38.774 -1.016 RESID 97 (I): H 6.765 6.765 7.363 -0.598 RESID 98 (L): N 128.477 128.477 127.698 0.779 RESID 98 (L): HA 4.998 4.998 4.913 0.085 RESID 98 (L): CA 53.233 53.233 53.164 0.069 RESID 98 (L): CB 43.625 43.625 44.690 -1.065 RESID 98 (L): H 7.872 7.872 8.130 -0.258 RESID 99 (S): N 118.325 118.325 116.159 2.166 RESID 99 (S): HA 5.316 5.316 4.981 0.335 RESID 99 (S): CA 54.909 54.909 57.830 -2.921 RESID 99 (S): CB 65.380 65.380 65.020 0.360 RESID 99 (S): H 8.285 8.285 8.125 0.160 RESID 100 (M): N 122.826 122.826 123.512 -0.686 RESID 100 (M): HA 5.259 5.259 4.315 0.944 RESID 100 (M): CA 53.800 53.800 56.865 -3.065 RESID 100 (M): CB 30.960 30.960 32.598 -1.638 RESID 100 (M): H 8.544 8.544 8.401 0.143 RESID 101 (A): N 125.971 125.971 119.542 6.429 RESID 101 (A): HA 4.276 4.276 4.428 -0.152 RESID 101 (A): CA 51.498 51.498 52.004 -0.506 RESID 101 (A): CB 19.403 19.403 18.963 0.440 RESID 101 (A): H 7.999 7.999 8.003 -0.004 RESID 102 (N): N 113.207 113.207 118.400 -5.193 RESID 102 (N): HA 4.576 4.576 4.430 0.146 RESID 102 (N): CA 53.841 53.841 55.421 -1.580 RESID 102 (N): CB 40.379 40.379 38.467 1.912 RESID 102 (N): H 8.097 8.097 8.425 -0.328 RESID 103 (A): N 123.056 123.056 118.224 4.832 RESID 103 (A): HA 4.785 4.785 4.487 0.298 RESID 103 (A): CA 50.154 50.154 51.917 -1.763 RESID 103 (A): CB 19.029 19.029 18.649 0.380 RESID 103 (A): H 8.787 8.787 7.865 0.922 RESID 104 (G): N 108.942 108.942 108.120 0.822 RESID 104 (G): CA 43.409 43.409 45.125 -1.716 RESID 104 (G): H 8.111 8.111 8.377 -0.266 RESID 105 (P): HA 4.327 4.327 4.279 0.048 RESID 105 (P): CA 63.883 63.883 63.149 0.734 RESID 105 (P): CB 31.902 31.902 31.086 0.816 RESID 106 (N): N 118.866 118.866 120.732 -1.866 RESID 106 (N): HA 3.997 3.997 4.286 -0.289 RESID 106 (N): CA 54.103 54.103 54.336 -0.233 RESID 106 (N): CB 36.992 36.992 37.375 -0.383 RESID 106 (N): H 8.866 8.866 8.405 0.461 RESID 107 (T): N 109.971 109.971 106.715 3.256 RESID 107 (T): HA 4.434 4.434 3.736 0.698 RESID 107 (T): CA 60.040 60.040 63.330 -3.290 RESID 107 (T): CB 39.196 39.196 67.989 -28.793 RESID 107 (T): H 10.165 10.165 8.505 1.660 RESID 108 (N): N 120.251 120.251 117.644 2.607 RESID 108 (N): HA 4.215 4.215 4.502 -0.287 RESID 108 (N): CA 55.448 55.448 52.453 2.995 RESID 108 (N): CB 39.600 39.600 38.178 1.422 RESID 108 (N): H 7.349 7.349 7.235 0.114 RESID 109 (G): N 110.632 110.632 108.804 1.828 RESID 109 (G): CA 46.039 46.039 45.970 0.069 RESID 109 (G): H 9.188 9.188 8.619 0.569 RESID 110 (S): N 116.806 116.806 114.294 2.512 RESID 110 (S): HA 4.698 4.698 4.435 0.263 RESID 110 (S): CA 57.454 57.454 58.470 -1.016 RESID 110 (S): CB 65.964 65.964 63.769 2.195 RESID 110 (S): H 8.738 8.738 7.594 1.144 RESID 111 (Q): N 124.263 124.263 120.058 4.205 RESID 111 (Q): HA 5.168 5.168 4.526 0.642 RESID 111 (Q): CA 57.494 57.494 54.321 3.173 RESID 111 (Q): CB 31.632 31.632 29.083 2.549 RESID 111 (Q): H 8.388 8.388 8.091 0.297 RESID 112 (F): N 117.560 117.560 116.501 1.059 RESID 112 (F): HA 5.714 5.714 4.393 1.321 RESID 112 (F): CA 55.447 55.447 55.669 -0.222 RESID 112 (F): CB 43.000 43.000 39.091 3.909 RESID 112 (F): H 8.058 8.058 6.722 1.336 RESID 113 (F): N 116.199 116.199 113.211 2.988 RESID 113 (F): HA 5.670 5.670 5.133 0.537 RESID 113 (F): CA 54.437 54.437 55.560 -1.123 RESID 113 (F): CB 42.617 42.617 40.817 1.800 RESID 113 (F): H 9.795 9.795 7.553 2.242 RESID 114 (I): N 118.391 118.391 120.406 -2.015 RESID 114 (I): HA 4.794 4.794 4.519 0.275 RESID 114 (I): CA 60.060 60.060 60.513 -0.453 RESID 114 (I): CB 40.162 40.162 38.559 1.603 RESID 114 (I): H 9.098 9.098 8.730 0.368 RESID 115 (C): N 125.271 125.271 128.557 -3.286 RESID 115 (C): HA 4.752 4.752 4.482 0.270 RESID 115 (C): CA 60.672 60.672 60.025 0.647 RESID 115 (C): CB 58.569 58.569 26.789 31.780 RESID 115 (C): H 9.597 9.597 8.435 1.162 RESID 116 (T): N 115.478 115.478 117.548 -2.070 RESID 116 (T): HA 4.324 4.324 4.127 0.197 RESID 116 (T): CA 60.720 60.720 63.220 -2.500 RESID 116 (T): CB 66.502 66.502 68.627 -2.125 RESID 116 (T): H 8.947 8.947 8.298 0.649 RESID 117 (A): N 121.996 121.996 122.924 -0.928 RESID 117 (A): HA 4.358 4.358 4.483 -0.125 RESID 117 (A): CA 50.511 50.511 50.723 -0.212 RESID 117 (A): CB 22.608 22.608 21.402 1.206 RESID 117 (A): H 7.602 7.602 7.279 0.323 RESID 118 (K): N 119.550 119.550 121.466 -1.916 RESID 118 (K): HA 3.779 3.779 3.950 -0.171 RESID 118 (K): CA 57.664 57.664 57.290 0.374 RESID 118 (K): CB 32.499 32.499 31.775 0.724 RESID 118 (K): H 8.690 8.690 8.448 0.242 RESID 119 (T): N 118.759 118.759 119.078 -0.319 RESID 119 (T): HA 3.623 3.623 1.854 1.769 RESID 119 (T): CA 57.088 57.088 58.604 -1.516 RESID 119 (T): H 7.328 7.328 7.839 -0.511 RESID 120 (E): N 124.407 124.407 122.142 2.265 RESID 120 (E): HA 4.120 4.120 4.052 0.068 RESID 120 (E): CA 59.072 59.072 58.647 0.425 RESID 120 (E): H 9.092 9.092 7.099 1.993 RESID 121 (W): N 117.495 117.495 119.122 -1.627 RESID 121 (W): HA 4.653 4.653 4.459 0.194 RESID 121 (W): CA 59.461 59.461 58.167 1.294 RESID 121 (W): CB 26.750 26.750 28.114 -1.364 RESID 121 (W): H 7.251 7.251 7.558 -0.307 RESID 122 (L): N 119.528 119.528 120.569 -1.041 RESID 122 (L): HA 4.251 4.251 4.067 0.184 RESID 122 (L): CA 54.500 54.500 56.505 -2.006 RESID 122 (L): CB 38.899 38.899 41.671 -2.772 RESID 122 (L): H 7.019 7.019 6.925 0.094 RESID 123 (D): N 121.832 121.832 117.374 4.458 RESID 123 (D): HA 5.165 5.165 4.343 0.822 RESID 123 (D): CA 55.856 55.856 55.367 0.489 RESID 123 (D): CB 39.372 39.372 39.254 0.118 RESID 123 (D): H 7.607 7.607 8.117 -0.510 RESID 124 (G): N 110.836 110.836 106.262 4.574 RESID 124 (G): CA 45.023 45.023 45.844 -0.821 RESID 124 (G): H 9.522 9.522 8.630 0.892 RESID 125 (K): N 115.016 115.016 117.890 -2.874 RESID 125 (K): HA 4.109 4.109 4.099 0.010 RESID 125 (K): CA 56.248 56.248 56.575 -0.327 RESID 125 (K): CB 35.389 35.389 32.407 2.982 RESID 125 (K): H 7.727 7.727 8.411 -0.684 RESID 126 (H): N 119.223 119.223 113.736 5.487 RESID 126 (H): HA 4.799 4.799 4.887 -0.088 RESID 126 (H): CA 54.559 54.559 55.141 -0.582 RESID 126 (H): H 7.571 7.571 7.698 -0.127 RESID 127 (V): N 124.730 124.730 120.703 4.027 RESID 127 (V): HA 4.258 4.258 4.395 -0.137 RESID 127 (V): CA 63.647 63.647 61.015 2.632 RESID 127 (V): CB 33.416 33.416 33.888 -0.472 RESID 127 (V): H 8.474 8.474 8.527 -0.053 RESID 128 (V): N 132.814 132.814 126.984 5.830 RESID 128 (V): HA 4.150 4.150 4.729 -0.579 RESID 128 (V): CB 31.369 31.369 32.688 -1.319 RESID 128 (V): H 9.470 9.470 8.683 0.787 RESID 129 (F): N 117.478 117.478 121.025 -3.547 RESID 129 (F): HA 5.253 5.253 4.957 0.296 RESID 129 (F): CA 55.907 55.907 56.488 -0.581 RESID 129 (F): CB 42.456 42.456 40.020 2.436 RESID 129 (F): H 8.086 8.086 8.001 0.085 RESID 130 (G): N 110.497 110.497 107.443 3.054 RESID 130 (G): CA 46.394 46.394 45.372 1.022 RESID 130 (G): H 7.297 7.297 7.446 -0.149 RESID 131 (K): N 115.059 115.059 117.346 -2.287 RESID 131 (K): HA 5.207 5.207 4.707 0.500 RESID 131 (K): CA 54.795 54.795 55.825 -1.030 RESID 131 (K): CB 35.852 35.852 35.541 0.311 RESID 131 (K): H 8.353 8.353 8.253 0.100 RESID 132 (V): N 123.802 123.802 125.989 -2.187 RESID 132 (V): HA 3.888 3.888 3.777 0.111 RESID 132 (V): CA 63.947 63.947 64.901 -0.954 RESID 132 (V): CB 32.547 32.547 31.160 1.387 RESID 132 (V): H 9.015 9.015 8.537 0.478 RESID 133 (K): N 131.324 131.324 127.960 3.364 RESID 133 (K): HA 4.424 4.424 4.135 0.289 RESID 133 (K): CA 56.659 56.659 57.027 -0.368 RESID 133 (K): CB 33.867 33.867 33.236 0.631 RESID 133 (K): H 9.469 9.469 8.724 0.745 RESID 134 (E): N 118.178 118.178 116.485 1.693 RESID 134 (E): HA 4.559 4.559 4.368 0.191 RESID 134 (E): CA 55.148 55.148 55.811 -0.663 RESID 134 (E): CB 32.736 32.736 32.471 0.265 RESID 134 (E): H 7.543 7.543 7.511 0.032 RESID 135 (G): N 107.767 107.767 110.293 -2.526 RESID 135 (G): CA 45.867 45.867 45.147 0.720 RESID 135 (G): H 8.693 8.693 8.712 -0.019 RESID 136 (M): N 122.307 122.307 119.163 3.144 RESID 136 (M): HA 4.437 4.437 4.031 0.406 RESID 136 (M): CA 56.659 56.659 56.928 -0.269 RESID 136 (M): CB 30.025 30.025 31.924 -1.899 RESID 136 (M): H 8.790 8.790 8.498 0.292 RESID 137 (N): N 114.221 114.221 117.102 -2.881 RESID 137 (N): HA 4.450 4.450 4.416 0.034 RESID 137 (N): CA 55.926 55.926 55.727 0.199 RESID 137 (N): CB 35.817 35.817 37.429 -1.612 RESID 137 (N): H 8.849 8.849 8.561 0.288 RESID 138 (I): N 123.949 123.949 119.800 4.149 RESID 138 (I): HA 3.750 3.750 3.902 -0.152 RESID 138 (I): CA 61.331 61.331 63.556 -2.225 RESID 138 (I): CB 34.340 34.340 36.662 -2.322 RESID 138 (I): H 7.642 7.642 8.181 -0.539 RESID 139 (V): N 121.654 121.654 118.611 3.043 RESID 139 (V): HA 3.844 3.844 3.689 0.155 RESID 139 (V): CA 66.031 66.031 66.450 -0.419 RESID 139 (V): CB 30.976 30.976 30.848 0.129 RESID 139 (V): H 7.244 7.244 7.635 -0.391 RESID 140 (E): N 117.078 117.078 118.701 -1.623 RESID 140 (E): HA 4.043 4.043 4.184 -0.141 RESID 140 (E): CA 59.162 59.162 59.266 -0.104 RESID 140 (E): CB 29.419 29.419 29.396 0.023 RESID 140 (E): H 8.291 8.291 7.695 0.596 RESID 141 (A): N 120.813 120.813 122.540 -1.727 RESID 141 (A): HA 4.061 4.061 4.140 -0.079 RESID 141 (A): CA 54.729 54.729 54.766 -0.037 RESID 141 (A): CB 18.016 18.016 18.476 -0.460 RESID 141 (A): H 7.495 7.495 7.231 0.264 RESID 142 (M): N 117.301 117.301 117.633 -0.332 RESID 142 (M): HA 3.938 3.938 4.266 -0.328 RESID 142 (M): CA 59.610 59.610 59.272 0.338 RESID 142 (M): CB 33.678 33.678 32.338 1.340 RESID 142 (M): H 8.259 8.259 8.012 0.247 RESID 143 (E): N 116.052 116.052 118.345 -2.293 RESID 143 (E): HA 3.716 3.716 4.085 -0.369 RESID 143 (E): CA 59.182 59.182 58.987 0.195 RESID 143 (E): CB 30.271 30.271 28.569 1.702 RESID 143 (E): H 7.832 7.832 7.967 -0.135 RESID 144 (R): N 114.357 114.357 120.421 -6.064 RESID 144 (R): HA 3.922 3.922 3.967 -0.045 RESID 144 (R): CA 57.542 57.542 57.787 -0.245 RESID 144 (R): CB 29.303 29.303 29.245 0.058 RESID 144 (R): H 7.034 7.034 7.320 -0.286 RESID 145 (F): N 115.146 115.146 117.129 -1.983 RESID 145 (F): HA 4.793 4.793 4.691 0.102 RESID 145 (F): CA 57.614 57.614 57.623 -0.009 RESID 145 (F): CB 38.913 38.913 39.043 -0.130 RESID 145 (F): H 7.624 7.624 7.869 -0.245 RESID 146 (G): N 104.498 104.498 107.199 -2.701 RESID 146 (G): CA 44.149 44.149 43.648 0.501 RESID 146 (G): H 7.514 7.514 7.517 -0.003 RESID 147 (S): N 109.815 109.815 115.641 -5.826 RESID 147 (S): HA 4.755 4.755 4.762 -0.007 RESID 147 (S): CA 58.033 58.033 56.727 1.306 RESID 147 (S): H 8.190 8.190 8.033 0.157 RESID 148 (R): N 119.789 119.789 124.892 -5.103 RESID 148 (R): HA 4.167 4.167 4.246 -0.079 RESID 148 (R): CA 59.491 59.491 56.781 2.710 RESID 148 (R): CB 29.662 29.662 27.582 2.080 RESID 148 (R): H 8.795 8.795 8.874 -0.079 RESID 149 (N): N 111.378 111.378 117.221 -5.843 RESID 149 (N): HA 4.834 4.834 4.753 0.081 RESID 149 (N): CA 52.120 52.120 53.548 -1.428 RESID 149 (N): CB 38.241 38.241 40.778 -2.537 RESID 149 (N): H 7.841 7.841 8.625 -0.784 RESID 150 (G): N 109.893 109.893 109.759 0.134 RESID 150 (G): CA 44.897 44.897 45.788 -0.890 RESID 150 (G): H 8.040 8.040 7.682 0.358 RESID 151 (K): N 119.608 119.608 122.703 -3.095 RESID 151 (K): HA 4.405 4.405 4.480 -0.075 RESID 151 (K): CA 57.045 57.045 57.600 -0.555 RESID 151 (K): CB 32.269 32.269 33.167 -0.898 RESID 151 (K): H 7.525 7.525 8.214 -0.689 RESID 152 (T): N 116.317 116.317 110.155 6.162 RESID 152 (T): HA 5.532 5.532 5.001 0.531 RESID 152 (T): CA 59.953 59.953 59.691 0.262 RESID 152 (T): CB 71.108 71.108 71.522 -0.414 RESID 152 (T): H 8.823 8.823 8.155 0.668 RESID 153 (S): N 116.804 116.804 117.962 -1.158 RESID 153 (S): HA 4.456 4.456 4.633 -0.177 RESID 153 (S): CA 58.712 58.712 59.757 -1.044 RESID 153 (S): CB 63.477 63.477 63.674 -0.197 RESID 153 (S): H 9.412 9.412 8.474 0.938 RESID 154 (K): N 119.068 119.068 121.987 -2.919 RESID 154 (K): HA 4.532 4.532 4.087 0.445 RESID 154 (K): CA 54.400 54.400 56.867 -2.467 RESID 154 (K): CB 38.406 38.406 33.169 5.237 RESID 154 (K): H 7.527 7.527 8.383 -0.856 RESID 155 (K): N 121.541 121.541 120.834 0.707 RESID 155 (K): HA 4.313 4.313 4.548 -0.235 RESID 155 (K): CA 56.147 56.147 55.184 0.963 RESID 155 (K): CB 31.988 31.988 32.613 -0.625 RESID 155 (K): H 8.791 8.791 8.324 0.467 RESID 156 (I): N 133.980 133.980 129.865 4.115 RESID 156 (I): HA 5.093 5.093 5.138 -0.045 RESID 156 (I): CA 59.264 59.264 60.872 -1.608 RESID 156 (I): CB 36.840 36.840 38.273 -1.433 RESID 156 (I): H 9.606 9.606 8.914 0.692 RESID 157 (T): N 116.977 116.977 121.135 -4.158 RESID 157 (T): HA 5.274 5.274 5.204 0.070 RESID 157 (T): CA 59.475 59.475 59.419 0.056 RESID 157 (T): CB 72.475 72.475 72.404 0.071 RESID 157 (T): H 9.233 9.233 8.940 0.293 RESID 158 (I): N 121.529 121.529 121.632 -0.103 RESID 158 (I): HA 4.242 4.242 5.063 -0.821 RESID 158 (I): CA 60.868 60.868 58.414 2.454 RESID 158 (I): CB 36.790 36.790 36.517 0.273 RESID 158 (I): H 8.580 8.580 8.280 0.300 RESID 159 (A): N 132.313 132.313 131.972 0.341 RESID 159 (A): HA 4.124 4.124 4.222 -0.098 RESID 159 (A): CA 54.073 54.073 54.010 0.063 RESID 159 (A): CB 19.013 19.013 19.667 -0.654 RESID 159 (A): H 8.873 8.873 8.885 -0.012 RESID 160 (D): N 111.257 111.257 114.513 -3.256 RESID 160 (D): HA 4.890 4.890 4.677 0.213 RESID 160 (D): CA 52.639 52.639 53.987 -1.348 RESID 160 (D): CB 43.587 43.587 43.498 0.089 RESID 160 (D): H 8.066 8.066 7.711 0.355 RESID 161 (C): N 115.837 115.837 117.075 -1.238 RESID 161 (C): HA 4.544 4.544 2.839 1.705 RESID 161 (C): CA 55.148 55.148 55.546 -0.398 RESID 161 (C): CB 31.137 31.137 30.739 0.398 RESID 161 (C): H 8.591 8.591 8.235 0.356 RESID 162 (G): N 103.888 103.888 107.014 -3.126 RESID 162 (G): CA 45.349 45.349 44.702 0.647 RESID 162 (G): H 6.844 6.844 6.944 -0.100 RESID 163 (Q): N 120.718 120.718 119.911 0.807 RESID 163 (Q): HA 5.069 5.069 4.381 0.688 RESID 163 (Q): CA 54.809 54.809 57.092 -2.283 RESID 163 (Q): CB 30.590 30.590 29.273 1.317 RESID 163 (Q): H 9.066 9.066 8.432 0.634 RESID 164 (L): N 125.816 125.816 124.621 1.195 RESID 164 (L): HA 4.607 4.607 4.526 0.081 RESID 164 (L): CA 54.739 54.739 55.534 -0.795 RESID 164 (L): CB 43.362 43.362 42.376 0.986 RESID 164 (L): H 8.593 8.593 9.049 -0.456 N HA C CA CB H RESID 3 (N): 1.788 -0.057 ----- 0.355 -2.233 0.105 RESID 4 (P): ----- 0.275 ----- -0.155 0.476 ----- RESID 5 (T): -1.049 0.808 ----- -0.705 -30.727 0.656 RESID 6 (V): -3.731 -0.109 ----- -0.431 0.613 0.527 RESID 7 (F): -3.734 0.775 ----- -0.204 1.440 0.676 RESID 8 (F): -3.557 0.632 ----- -3.954 1.040 1.151 RESID 9 (D): -0.986 0.860 ----- -0.815 -0.267 0.178 RESID 10 (I): -1.415 0.515 ----- -1.721 0.233 1.174 RESID 11 (A): 1.500 0.132 ----- 0.652 29.598 0.331 RESID 12 (V): -3.227 -0.211 ----- -0.779 0.193 0.111 RESID 13 (D): 1.513 0.040 ----- 0.450 -0.000 0.883 RESID 14 (G): -2.241 ----- ----- 0.145 ----- -0.064 RESID 15 (E): -0.763 0.149 ----- -0.102 0.068 0.392 RESID 16 (P): ----- -0.424 ----- 1.544 29.737 ----- RESID 17 (L): 1.789 0.560 ----- -1.257 1.609 0.420 RESID 18 (G): -1.648 ----- ----- 0.353 ----- -0.212 RESID 19 (R): -2.173 0.905 ----- 0.014 0.455 -0.051 RESID 20 (V): 2.277 -0.180 ----- -1.614 1.543 0.729 RESID 21 (S): -0.282 0.383 ----- -0.353 -28.846 0.914 RESID 22 (F): 1.423 0.000 ----- -1.048 -0.340 0.439 RESID 23 (E): -0.640 0.228 ----- 0.097 1.433 -0.259 RESID 24 (L): -5.682 0.188 ----- -2.741 0.605 0.229 RESID 25 (F): -0.633 0.461 ----- -3.196 -0.544 -0.450 RESID 26 (A): 3.022 -0.580 ----- -0.189 0.224 0.234 RESID 27 (D): -3.590 -0.288 ----- -1.130 -2.349 0.848 RESID 28 (K): 1.188 0.120 ----- -0.759 1.161 -0.508 RESID 29 (V): -1.375 -0.206 ----- -0.974 -0.005 0.158 RESID 30 (P): ----- 0.001 ----- 0.589 -0.588 ----- RESID 31 (K): 4.834 -0.021 ----- 1.232 0.664 2.066 RESID 32 (T): 10.982 -0.142 ----- -28.214 -29.517 2.656 RESID 33 (A): 0.999 -0.318 ----- 0.372 -0.147 0.852 RESID 34 (E): -1.221 0.583 ----- -1.860 28.463 -0.126 RESID 35 (N): -2.646 -0.368 ----- 0.239 1.015 -0.438 RESID 36 (F): -3.572 -0.309 ----- 1.133 0.813 -0.799 RESID 37 (R): 0.765 -0.301 ----- 1.296 0.035 0.083 RESID 38 (A): -3.193 -0.049 ----- -0.468 0.000 0.838 RESID 39 (L): 1.818 -0.129 ----- -0.121 -0.807 0.528 RESID 40 (S): 3.870 0.593 ----- 0.512 0.285 -0.399 RESID 41 (T): -2.820 0.277 ----- -1.669 0.062 0.201 RESID 42 (G): -0.612 ----- ----- 0.458 ----- -0.042 RESID 43 (E): -3.275 0.201 ----- -0.195 0.854 0.171 RESID 44 (K): -1.486 0.340 ----- -3.173 -2.186 1.794 RESID 45 (G): -0.518 ----- ----- -1.026 ----- -0.310 RESID 46 (F): -1.947 0.134 ----- -2.425 0.030 -0.953 RESID 47 (G): -3.442 ----- ----- 0.352 ----- -0.955 RESID 48 (Y): -8.948 -0.113 ----- -0.838 -2.424 -1.367 RESID 49 (K): 1.515 -0.198 ----- 2.930 -0.124 -0.067 RESID 50 (G): 5.662 ----- ----- 0.568 ----- 0.705 RESID 51 (S): -0.667 -0.023 ----- -0.949 0.022 -0.110 RESID 52 (C): 0.325 0.678 ----- -0.494 -0.203 1.433 RESID 53 (F): 4.970 0.019 ----- 0.460 -2.146 -0.375 RESID 54 (H): -1.242 -0.140 ----- 1.407 0.670 -1.057 RESID 55 (R): 3.039 0.340 ----- -2.051 1.138 -0.761 RESID 56 (I): -0.088 0.123 ----- 0.189 -0.692 0.152 RESID 57 (I): 1.471 0.246 ----- -0.200 0.297 0.638 RESID 58 (P): ----- -0.272 ----- -0.046 2.396 ----- RESID 59 (G): 6.600 ----- ----- -0.690 ----- 1.051 RESID 60 (F): -0.091 0.446 ----- -2.389 -1.837 0.343 RESID 61 (M): -1.122 0.188 ----- -0.496 0.976 0.350 RESID 62 (C): -4.884 0.173 ----- -0.821 29.819 -0.114 RESID 63 (Q): 7.884 0.551 ----- -1.309 -1.792 0.906 RESID 64 (G): 0.248 ----- ----- 0.448 ----- -0.591 RESID 65 (G): -1.891 ----- ----- 1.867 ----- 1.261 RESID 66 (D): 6.659 -0.366 ----- -1.509 -4.897 1.720 RESID 67 (F): 1.862 -0.199 ----- -0.794 -0.636 -1.340 RESID 68 (T): -9.554 0.374 ----- -0.725 -0.939 -0.397 RESID 69 (R): -1.931 0.375 ----- -1.951 30.765 0.232 RESID 70 (H): -5.080 -0.468 ----- 2.348 29.107 -1.537 RESID 71 (N): -6.887 -0.007 ----- -1.053 -0.630 -0.648 RESID 72 (G): 1.742 ----- ----- -0.818 ----- 1.282 RESID 73 (T): -3.013 0.097 ----- -0.304 -30.035 -0.039 RESID 74 (G): 1.276 ----- ----- -0.076 ----- 1.131 RESID 75 (G): -2.119 ----- ----- -1.627 ----- 0.198 RESID 76 (K): -0.992 -0.335 ----- 1.015 -0.863 -1.132 RESID 77 (S): -0.658 0.251 ----- -0.415 -23.755 ----- RESID 78 (I): -3.353 0.504 ----- 1.105 1.287 1.035 RESID 79 (Y): 3.333 -0.078 ----- -2.516 -0.876 0.387 RESID 80 (G): -1.099 ----- ----- -2.756 ----- -0.830 RESID 81 (E): 4.596 -0.672 ----- 3.413 -2.242 0.051 RESID 82 (K): ----- 0.787 ----- -2.034 2.143 0.108 RESID 83 (F): 0.490 0.032 ----- 0.044 0.198 1.015 RESID 84 (E): 0.810 -0.429 ----- 0.597 -1.261 0.768 RESID 85 (D): -2.722 -0.157 ----- -0.917 -1.235 0.263 RESID 86 (E): 7.480 -0.646 ----- 2.634 0.022 0.621 RESID 87 (N): -5.870 0.255 ----- 0.469 0.077 -0.572 RESID 88 (F): -1.367 1.012 ----- -0.397 0.252 0.328 RESID 89 (I): -1.413 -0.192 ----- 0.685 1.251 0.301 RESID 90 (L): -3.383 0.085 ----- 0.925 1.224 -0.097 RESID 91 (K): -2.141 0.552 ----- -1.591 1.087 0.161 RESID 92 (H): 2.209 0.027 ----- -0.547 -1.824 2.303 RESID 93 (T): -3.771 -0.449 ----- 2.150 -0.119 -0.511 RESID 94 (G): -2.273 ----- ----- 1.100 ----- -0.027 RESID 95 (P): ----- -0.818 ----- -0.136 29.453 ----- RESID 96 (G): 1.882 ----- ----- -0.927 ----- 0.783 RESID 97 (I): 0.577 -0.313 ----- 0.223 -1.016 -0.598 RESID 98 (L): 0.779 0.085 ----- 0.069 -1.065 -0.258 RESID 99 (S): 2.166 0.335 ----- -2.921 0.360 0.160 RESID 100 (M): -0.686 0.944 ----- -3.065 -1.638 0.143 RESID 101 (A): 6.429 -0.152 ----- -0.506 0.440 -0.004 RESID 102 (N): -5.193 0.146 ----- -1.580 1.912 -0.328 RESID 103 (A): 4.832 0.298 ----- -1.763 0.380 0.922 RESID 104 (G): 0.822 ----- ----- -1.716 ----- -0.266 RESID 105 (P): ----- 0.048 ----- 0.734 0.816 ----- RESID 106 (N): -1.866 -0.289 ----- -0.233 -0.383 0.461 RESID 107 (T): 3.256 0.698 ----- -3.290 -28.793 1.660 RESID 108 (N): 2.607 -0.287 ----- 2.995 1.422 0.114 RESID 109 (G): 1.828 ----- ----- 0.069 ----- 0.569 RESID 110 (S): 2.512 0.263 ----- -1.016 2.195 1.144 RESID 111 (Q): 4.205 0.642 ----- 3.173 2.549 0.297 RESID 112 (F): 1.059 1.321 ----- -0.222 3.909 1.336 RESID 113 (F): 2.988 0.537 ----- -1.123 1.800 2.242 RESID 114 (I): -2.015 0.275 ----- -0.453 1.603 0.368 RESID 115 (C): -3.286 0.270 ----- 0.647 31.780 1.162 RESID 116 (T): -2.070 0.197 ----- -2.500 -2.125 0.649 RESID 117 (A): -0.928 -0.125 ----- -0.212 1.206 0.323 RESID 118 (K): -1.916 -0.171 ----- 0.374 0.724 0.242 RESID 119 (T): -0.319 1.769 ----- -1.516 ----- -0.511 RESID 120 (E): 2.265 0.068 ----- 0.425 ----- 1.993 RESID 121 (W): -1.627 0.194 ----- 1.294 -1.364 -0.307 RESID 122 (L): -1.041 0.184 ----- -2.006 -2.772 0.094 RESID 123 (D): 4.458 0.822 ----- 0.489 0.118 -0.510 RESID 124 (G): 4.574 ----- ----- -0.821 ----- 0.892 RESID 125 (K): -2.874 0.010 ----- -0.327 2.982 -0.684 RESID 126 (H): 5.487 -0.088 ----- -0.582 ----- -0.127 RESID 127 (V): 4.027 -0.137 ----- 2.632 -0.472 -0.053 RESID 128 (V): 5.830 -0.579 ----- ----- -1.319 0.787 RESID 129 (F): -3.547 0.296 ----- -0.581 2.436 0.085 RESID 130 (G): 3.054 ----- ----- 1.022 ----- -0.149 RESID 131 (K): -2.287 0.500 ----- -1.030 0.311 0.100 RESID 132 (V): -2.187 0.111 ----- -0.954 1.387 0.478 RESID 133 (K): 3.364 0.289 ----- -0.368 0.631 0.745 RESID 134 (E): 1.693 0.191 ----- -0.663 0.265 0.032 RESID 135 (G): -2.526 ----- ----- 0.720 ----- -0.019 RESID 136 (M): 3.144 0.406 ----- -0.269 -1.899 0.292 RESID 137 (N): -2.881 0.034 ----- 0.199 -1.612 0.288 RESID 138 (I): 4.149 -0.152 ----- -2.225 -2.322 -0.539 RESID 139 (V): 3.043 0.155 ----- -0.419 0.129 -0.391 RESID 140 (E): -1.623 -0.141 ----- -0.104 0.023 0.596 RESID 141 (A): -1.727 -0.079 ----- -0.037 -0.460 0.264 RESID 142 (M): -0.332 -0.328 ----- 0.338 1.340 0.247 RESID 143 (E): -2.293 -0.369 ----- 0.195 1.702 -0.135 RESID 144 (R): -6.064 -0.045 ----- -0.245 0.058 -0.286 RESID 145 (F): -1.983 0.102 ----- -0.009 -0.130 -0.245 RESID 146 (G): -2.701 ----- ----- 0.501 ----- -0.003 RESID 147 (S): -5.826 -0.007 ----- 1.306 ----- 0.157 RESID 148 (R): -5.103 -0.079 ----- 2.710 2.080 -0.079 RESID 149 (N): -5.843 0.081 ----- -1.428 -2.537 -0.784 RESID 150 (G): 0.134 ----- ----- -0.890 ----- 0.358 RESID 151 (K): -3.095 -0.075 ----- -0.555 -0.898 -0.689 RESID 152 (T): 6.162 0.531 ----- 0.262 -0.414 0.668 RESID 153 (S): -1.158 -0.177 ----- -1.044 -0.197 0.938 RESID 154 (K): -2.919 0.445 ----- -2.467 5.237 -0.856 RESID 155 (K): 0.707 -0.235 ----- 0.963 -0.625 0.467 RESID 156 (I): 4.115 -0.045 ----- -1.608 -1.433 0.692 RESID 157 (T): -4.158 0.070 ----- 0.056 0.071 0.293 RESID 158 (I): -0.103 -0.821 ----- 2.454 0.273 0.300 RESID 159 (A): 0.341 -0.098 ----- 0.063 -0.654 -0.012 RESID 160 (D): -3.256 0.213 ----- -1.348 0.089 0.355 RESID 161 (C): -1.238 1.705 ----- -0.398 0.398 0.356 RESID 162 (G): -3.126 ----- ----- 0.647 ----- -0.100 RESID 163 (Q): 0.807 0.688 ----- -2.283 1.317 0.634 RESID 164 (L): 1.195 0.081 ----- -0.795 0.986 -0.456 DATA CS_STAT_INFO N RMS: 3.385 ppm Count: 155 Average Difference: 0.215 +/- 3.389 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 186 Average Difference: -0.114 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.612 ppm Count: 162 Average Difference: 0.497 +/- 2.572 ppm DATA CS_STAT_INFO CB RMS: 9.519 ppm Count: 136 Average Difference: -0.560 +/- 9.538 ppm DATA CS_STAT_INFO HN RMS: 0.761 ppm Count: 155 Average Difference: -0.240 +/- 0.724 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.385 -0.209 RESID 2 (V): CA 61.492 61.492 62.501 -1.009 RESID 2 (V): CB 33.126 33.126 33.373 -0.247 RESID 3 (N): N 126.515 126.515 124.127 2.388 RESID 3 (N): HA 5.137 5.137 5.246 -0.109 RESID 3 (N): CA 51.008 51.008 51.031 -0.023 RESID 3 (N): CB 37.799 37.799 40.508 -2.709 RESID 3 (N): H 8.600 8.600 8.485 0.115 RESID 4 (P): HA 4.753 4.753 4.506 0.247 RESID 4 (P): CA 62.669 62.669 62.807 -0.138 RESID 4 (P): CB 33.138 33.138 32.578 0.560 RESID 5 (T): N 114.826 114.826 116.984 -2.158 RESID 5 (T): HA 5.716 5.716 4.985 0.731 RESID 5 (T): CA 60.698 60.698 61.383 -0.685 RESID 5 (T): CB 41.142 41.142 71.324 -30.182 RESID 5 (T): H 8.771 8.771 8.119 0.652 RESID 6 (V): N 120.113 120.113 122.586 -2.473 RESID 6 (V): HA 5.339 5.339 4.883 0.456 RESID 6 (V): CA 58.797 58.797 58.686 0.111 RESID 6 (V): CB 36.135 36.135 35.272 0.863 RESID 6 (V): H 8.741 8.741 8.403 0.338 RESID 7 (F): N 118.968 118.968 116.572 2.396 RESID 7 (F): HA 5.895 5.895 5.307 0.588 RESID 7 (F): CA 55.688 55.688 55.778 -0.090 RESID 7 (F): CB 43.043 43.043 42.733 0.311 RESID 7 (F): H 8.954 8.954 7.556 1.398 RESID 8 (F): N 116.774 116.774 117.508 -0.734 RESID 8 (F): HA 5.317 5.317 4.284 1.033 RESID 8 (F): CA 53.423 53.423 57.192 -3.769 RESID 8 (F): CB 42.870 42.870 41.371 1.499 RESID 8 (F): H 9.540 9.540 8.167 1.373 RESID 9 (D): N 123.959 123.959 125.178 -1.219 RESID 9 (D): HA 5.533 5.533 4.588 0.945 RESID 9 (D): CA 54.765 54.765 55.203 -0.438 RESID 9 (D): CB 41.313 41.313 41.165 0.148 RESID 9 (D): H 9.266 9.266 8.215 1.051 RESID 10 (I): N 124.122 124.122 125.415 -1.293 RESID 10 (I): HA 5.172 5.172 4.428 0.744 RESID 10 (I): CA 58.159 58.159 60.892 -2.733 RESID 10 (I): CB 37.703 37.703 37.410 0.293 RESID 10 (I): H 9.030 9.030 8.211 0.819 RESID 11 (A): N 132.244 132.244 130.070 2.174 RESID 11 (A): HA 5.165 5.165 5.104 0.061 RESID 11 (A): CA 50.664 50.664 50.324 0.340 RESID 11 (A): CB 52.561 52.561 23.391 29.170 RESID 11 (A): H 9.603 9.603 8.644 0.959 RESID 12 (V): N 118.199 118.199 119.452 -1.253 RESID 12 (V): HA 4.511 4.511 4.802 -0.291 RESID 12 (V): CA 60.426 60.426 60.934 -0.507 RESID 12 (V): CB 33.181 33.181 33.929 -0.748 RESID 12 (V): H 8.943 8.943 8.849 0.094 RESID 13 (D): N 130.748 130.748 129.488 1.260 RESID 13 (D): HA 4.320 4.320 4.246 0.074 RESID 13 (D): CA 55.826 55.826 55.605 0.222 RESID 13 (D): CB 39.835 39.835 40.336 -0.501 RESID 13 (D): H 9.846 9.846 8.929 0.917 RESID 14 (G): N 101.493 101.493 104.350 -2.857 RESID 14 (G): CA 45.082 45.082 44.958 0.124 RESID 14 (G): H 8.558 8.558 8.634 -0.076 RESID 15 (E): N 123.014 123.014 123.539 -0.525 RESID 15 (E): HA 4.836 4.836 4.700 0.136 RESID 15 (E): CA 52.753 52.753 53.132 -0.379 RESID 15 (E): CB 30.236 30.236 29.921 0.315 RESID 15 (E): H 8.046 8.046 7.671 0.375 RESID 16 (P): HA 4.176 4.176 4.572 -0.396 RESID 16 (P): CA 64.546 64.546 62.952 1.594 RESID 16 (P): CB 62.111 62.111 32.301 29.810 RESID 17 (L): N 125.784 125.784 123.790 1.994 RESID 17 (L): HA 4.687 4.687 4.173 0.514 RESID 17 (L): CA 55.348 55.348 56.657 -1.308 RESID 17 (L): CB 44.157 44.157 42.559 1.598 RESID 17 (L): H 9.189 9.189 8.876 0.313 RESID 18 (G): N 102.200 102.200 105.079 -2.879 RESID 18 (G): CA 44.969 44.969 44.678 0.291 RESID 18 (G): H 7.256 7.256 7.436 -0.180 RESID 19 (R): N 120.995 120.995 122.629 -1.634 RESID 19 (R): HA 5.622 5.622 4.850 0.772 RESID 19 (R): CA 55.015 55.015 55.062 -0.047 RESID 19 (R): CB 33.340 33.340 33.134 0.206 RESID 19 (R): H 8.320 8.320 8.329 -0.009 RESID 20 (V): N 126.616 126.616 125.430 1.186 RESID 20 (V): HA 4.603 4.603 4.860 -0.257 RESID 20 (V): CA 59.941 59.941 60.727 -0.786 RESID 20 (V): CB 34.883 34.883 32.416 2.467 RESID 20 (V): H 9.364 9.364 8.786 0.578 RESID 21 (S): N 120.061 120.061 120.906 -0.845 RESID 21 (S): HA 5.515 5.515 5.266 0.249 RESID 21 (S): CA 55.317 55.317 55.725 -0.408 RESID 21 (S): CB 36.773 36.773 65.527 -28.754 RESID 21 (S): H 8.768 8.768 7.758 1.010 RESID 22 (F): N 118.878 118.878 117.994 0.884 RESID 22 (F): HA 5.237 5.237 5.302 -0.065 RESID 22 (F): CA 55.688 55.688 57.260 -1.572 RESID 22 (F): CB 42.574 42.574 43.684 -1.110 RESID 22 (F): H 9.508 9.508 9.326 0.182 RESID 23 (E): N 122.926 122.926 123.781 -0.855 RESID 23 (E): HA 4.749 4.749 4.556 0.193 RESID 23 (E): CA 54.949 54.949 54.916 0.033 RESID 23 (E): CB 31.629 31.629 30.231 1.398 RESID 23 (E): H 8.740 8.740 9.011 -0.271 RESID 24 (L): N 122.262 122.262 127.082 -4.820 RESID 24 (L): HA 4.697 4.697 4.537 0.160 RESID 24 (L): CA 51.551 51.551 54.718 -3.167 RESID 24 (L): CB 43.120 43.120 42.936 0.184 RESID 24 (L): H 8.185 8.185 7.825 0.360 RESID 25 (F): N 124.423 124.423 122.231 2.192 RESID 25 (F): HA 5.108 5.108 4.665 0.443 RESID 25 (F): CA 54.290 54.290 56.730 -2.440 RESID 25 (F): CB 35.961 35.961 36.621 -0.660 RESID 25 (F): H 8.815 8.815 9.199 -0.384 RESID 26 (A): N 128.683 128.683 125.027 3.656 RESID 26 (A): HA 3.771 3.771 4.257 -0.486 RESID 26 (A): CA 54.286 54.286 54.473 -0.187 RESID 26 (A): CB 18.625 18.625 18.502 0.123 RESID 26 (A): H 8.433 8.433 7.911 0.522 RESID 27 (D): N 114.069 114.069 117.477 -3.408 RESID 27 (D): HA 4.243 4.243 4.512 -0.269 RESID 27 (D): CA 55.328 55.328 56.525 -1.197 RESID 27 (D): CB 38.855 38.855 41.078 -2.224 RESID 27 (D): H 9.052 9.052 8.095 0.957 RESID 28 (K): N 117.763 117.763 117.204 0.559 RESID 28 (K): HA 4.571 4.571 4.445 0.126 RESID 28 (K): CA 56.232 56.232 56.705 -0.473 RESID 28 (K): CB 35.922 35.922 34.507 1.415 RESID 28 (K): H 7.545 7.545 7.840 -0.295 RESID 29 (V): N 114.212 114.212 114.872 -0.660 RESID 29 (V): HA 4.451 4.451 4.677 -0.226 RESID 29 (V): CA 58.089 58.089 58.941 -0.852 RESID 29 (V): CB 31.745 31.745 31.891 -0.146 RESID 29 (V): H 8.368 8.368 8.233 0.135 RESID 30 (P): HA 4.395 4.395 4.296 0.099 RESID 30 (P): CA 66.083 66.083 65.832 0.251 RESID 30 (P): CB 31.304 31.304 32.202 -0.898 RESID 31 (K): N 123.500 123.500 118.308 5.192 RESID 31 (K): HA 4.007 4.007 4.020 -0.013 RESID 31 (K): CA 60.356 60.356 59.088 1.268 RESID 31 (K): CB 32.279 32.279 31.546 0.733 RESID 31 (K): H 10.663 10.663 8.669 1.994 RESID 32 (T): N 123.707 123.707 112.087 11.620 RESID 32 (T): HA 3.988 3.988 3.935 0.053 RESID 32 (T): CA 37.678 37.678 65.164 -27.486 RESID 32 (T): CB 38.883 38.883 68.624 -29.741 RESID 32 (T): H 10.283 10.283 7.423 2.860 RESID 33 (A): N 125.366 125.366 125.561 -0.195 RESID 33 (A): HA 4.037 4.037 4.148 -0.111 RESID 33 (A): CA 55.867 55.867 55.486 0.381 RESID 33 (A): CB 18.235 18.235 18.078 0.157 RESID 33 (A): H 9.281 9.281 8.482 0.799 RESID 34 (E): N 117.040 117.040 117.851 -0.811 RESID 34 (E): HA 4.509 4.509 3.938 0.571 RESID 34 (E): CA 57.886 57.886 59.444 -1.558 RESID 34 (E): CB 57.903 57.903 29.551 28.352 RESID 34 (E): H 8.027 8.027 8.583 -0.556 RESID 35 (N): N 115.398 115.398 118.794 -3.396 RESID 35 (N): HA 4.054 4.054 4.459 -0.405 RESID 35 (N): CA 56.631 56.631 56.540 0.091 RESID 35 (N): CB 39.465 39.465 38.509 0.956 RESID 35 (N): H 7.139 7.139 7.960 -0.821 RESID 36 (F): N 117.607 117.607 120.570 -2.963 RESID 36 (F): HA 4.109 4.109 4.268 -0.159 RESID 36 (F): CA 61.391 61.391 61.147 0.244 RESID 36 (F): CB 40.013 40.013 39.217 0.796 RESID 36 (F): H 7.012 7.012 7.697 -0.685 RESID 37 (R): N 120.804 120.804 119.782 1.022 RESID 37 (R): HA 3.632 3.632 3.977 -0.345 RESID 37 (R): CA 60.381 60.381 59.618 0.763 RESID 37 (R): CB 29.860 29.860 30.300 -0.440 RESID 37 (R): H 8.935 8.935 8.740 0.195 RESID 38 (A): N 118.869 118.869 122.459 -3.590 RESID 38 (A): HA 4.069 4.069 4.200 -0.131 RESID 38 (A): CA 54.340 54.340 55.028 -0.688 RESID 38 (A): CB 18.235 18.235 18.318 -0.083 RESID 38 (A): H 8.687 8.687 8.186 0.501 RESID 39 (L): N 120.488 120.488 118.502 1.986 RESID 39 (L): HA 3.744 3.744 4.046 -0.302 RESID 39 (L): CA 57.115 57.115 57.427 -0.312 RESID 39 (L): CB 41.026 41.026 42.032 -1.006 RESID 39 (L): H 8.173 8.173 7.804 0.369 RESID 40 (S): N 118.952 118.952 114.322 4.630 RESID 40 (S): HA 4.444 4.444 3.922 0.522 RESID 40 (S): CA 62.334 62.334 61.863 0.471 RESID 40 (S): CB 62.884 62.884 62.846 0.038 RESID 40 (S): H 7.900 7.900 8.185 -0.285 RESID 41 (T): N 108.208 108.208 112.552 -4.344 RESID 41 (T): HA 4.288 4.288 4.110 0.178 RESID 41 (T): CA 62.810 62.810 64.663 -1.853 RESID 41 (T): CB 69.221 69.221 69.424 -0.203 RESID 41 (T): H 7.974 7.974 8.242 -0.268 RESID 42 (G): N 108.122 108.122 109.147 -1.025 RESID 42 (G): CA 45.757 45.757 45.225 0.532 RESID 42 (G): H 7.582 7.582 7.949 -0.367 RESID 43 (E): N 118.454 118.454 122.124 -3.670 RESID 43 (E): HA 4.120 4.120 3.983 0.137 RESID 43 (E): CA 58.357 58.357 58.744 -0.387 RESID 43 (E): CB 29.942 29.942 29.132 0.810 RESID 43 (E): H 8.009 8.009 7.850 0.159 RESID 44 (K): N 118.055 118.055 118.833 -0.778 RESID 44 (K): HA 4.281 4.281 4.194 0.087 RESID 44 (K): CA 54.120 54.120 56.734 -2.614 RESID 44 (K): CB 30.296 30.296 32.800 -2.504 RESID 44 (K): H 9.102 9.102 7.702 1.400 RESID 45 (G): N 105.305 105.305 105.919 -0.614 RESID 45 (G): CA 44.531 44.531 45.205 -0.674 RESID 45 (G): H 7.939 7.939 8.128 -0.189 RESID 46 (F): N 113.461 113.461 115.470 -2.009 RESID 46 (F): HA 4.624 4.624 4.974 -0.350 RESID 46 (F): CA 53.881 53.881 55.627 -1.746 RESID 46 (F): CB 39.468 39.468 40.050 -0.582 RESID 46 (F): H 6.413 6.413 7.429 -1.016 RESID 47 (G): N 104.416 104.416 107.201 -2.785 RESID 47 (G): CA 45.458 45.458 44.908 0.549 RESID 47 (G): H 7.686 7.686 8.480 -0.794 RESID 48 (Y): N 113.530 113.530 121.319 -7.789 RESID 48 (Y): HA 4.208 4.208 4.169 0.039 RESID 48 (Y): CA 57.039 57.039 56.958 0.081 RESID 48 (Y): CB 38.419 38.419 39.019 -0.600 RESID 48 (Y): H 6.887 6.887 8.227 -1.340 RESID 49 (K): N 124.631 124.631 121.904 2.727 RESID 49 (K): HA 3.595 3.595 4.467 -0.872 RESID 49 (K): CA 60.882 60.882 56.428 4.454 RESID 49 (K): CB 31.168 31.168 32.506 -1.338 RESID 49 (K): H 8.474 8.474 7.732 0.742 RESID 50 (G): N 117.591 117.591 114.839 2.752 RESID 50 (G): CA 45.041 45.041 45.513 -0.472 RESID 50 (G): H 9.482 9.482 9.058 0.424 RESID 51 (S): N 116.156 116.156 115.460 0.696 RESID 51 (S): HA 4.658 4.658 4.742 -0.084 RESID 51 (S): CA 58.682 58.682 57.257 1.425 RESID 51 (S): CB 64.607 64.607 66.198 -1.591 RESID 51 (S): H 8.397 8.397 7.828 0.569 RESID 52 (C): N 114.800 114.800 123.386 -8.586 RESID 52 (C): HA 5.895 5.895 4.419 1.476 RESID 52 (C): CA 55.965 55.965 60.593 -4.628 RESID 52 (C): CB 31.719 31.719 28.266 3.453 RESID 52 (C): H 9.858 9.858 8.994 0.864 RESID 53 (F): N 122.839 122.839 122.607 0.232 RESID 53 (F): HA 4.853 4.853 4.529 0.324 RESID 53 (F): CA 58.083 58.083 59.985 -1.902 RESID 53 (F): CB 38.728 38.728 40.627 -1.899 RESID 53 (F): H 8.702 8.702 8.136 0.566 RESID 54 (H): N 119.944 119.944 118.996 0.948 RESID 54 (H): HA 4.706 4.706 4.755 -0.049 RESID 54 (H): CA 56.985 56.985 56.385 0.600 RESID 54 (H): CB 31.344 31.344 33.114 -1.770 RESID 54 (H): H 7.623 7.623 7.645 -0.022 RESID 55 (R): N 122.758 122.758 117.880 4.878 RESID 55 (R): HA 5.099 5.099 4.619 0.480 RESID 55 (R): CA 54.703 54.703 55.041 -0.339 RESID 55 (R): CB 33.771 33.771 34.636 -0.865 RESID 55 (R): H 7.031 7.031 7.693 -0.662 RESID 56 (I): N 126.170 126.170 122.013 4.157 RESID 56 (I): HA 4.589 4.589 4.466 0.123 RESID 56 (I): CA 61.451 61.451 61.309 0.142 RESID 56 (I): CB 41.632 41.632 41.667 -0.035 RESID 56 (I): H 9.166 9.166 8.389 0.777 RESID 57 (I): N 127.731 127.731 126.040 1.691 RESID 57 (I): HA 5.197 5.197 4.935 0.262 RESID 57 (I): CA 57.614 57.614 57.636 -0.022 RESID 57 (I): CB 40.015 40.015 40.145 -0.130 RESID 57 (I): H 8.718 8.718 8.311 0.407 RESID 58 (P): HA 4.324 4.324 4.522 -0.198 RESID 58 (P): CA 62.949 62.949 63.156 -0.207 RESID 58 (P): CB 31.911 31.911 30.030 1.881 RESID 59 (G): N 113.877 113.877 109.799 4.078 RESID 59 (G): CA 45.178 45.178 45.492 -0.314 RESID 59 (G): H 9.679 9.679 8.072 1.607 RESID 60 (F): N 118.955 118.955 122.174 -3.219 RESID 60 (F): HA 5.093 5.093 4.907 0.186 RESID 60 (F): CA 56.745 56.745 58.476 -1.731 RESID 60 (F): CB 39.693 39.693 43.031 -3.338 RESID 60 (F): H 8.095 8.095 7.937 0.158 RESID 61 (M): N 110.963 110.963 111.587 -0.624 RESID 61 (M): HA 5.311 5.311 4.837 0.474 RESID 61 (M): CA 54.802 54.802 55.279 -0.477 RESID 61 (M): CB 34.892 34.892 33.702 1.190 RESID 61 (M): H 8.088 8.088 7.923 0.165 RESID 62 (C): N 114.627 114.627 118.715 -4.088 RESID 62 (C): HA 4.873 4.873 4.720 0.153 RESID 62 (C): CA 57.335 57.335 57.255 0.080 RESID 62 (C): CB 60.060 60.060 29.475 30.585 RESID 62 (C): H 8.474 8.474 8.601 -0.127 RESID 63 (Q): N 126.463 126.463 117.973 8.490 RESID 63 (Q): HA 5.376 5.376 4.673 0.703 RESID 63 (Q): CA 54.524 54.524 55.997 -1.473 RESID 63 (Q): CB 30.400 30.400 32.181 -1.781 RESID 63 (Q): H 9.651 9.651 8.770 0.881 RESID 64 (G): N 110.531 110.531 113.381 -2.850 RESID 64 (G): CA 44.400 44.400 44.493 -0.093 RESID 64 (G): H 7.352 7.352 8.536 -1.184 RESID 65 (G): N 105.572 105.572 107.937 -2.365 RESID 65 (G): CA 46.425 46.425 45.145 1.280 RESID 65 (G): H 9.292 9.292 7.611 1.681 RESID 66 (D): N 123.656 123.656 123.033 0.623 RESID 66 (D): HA 4.290 4.290 4.421 -0.131 RESID 66 (D): CA 51.505 51.505 54.401 -2.896 RESID 66 (D): CB 38.702 38.702 42.031 -3.329 RESID 66 (D): H 9.910 9.910 8.502 1.408 RESID 67 (F): N 115.914 115.914 118.066 -2.152 RESID 67 (F): HA 4.597 4.597 4.812 -0.215 RESID 67 (F): CA 55.784 55.784 56.420 -0.636 RESID 67 (F): CB 39.357 39.357 39.465 -0.108 RESID 67 (F): H 6.624 6.624 7.589 -0.965 RESID 68 (T): N 108.853 108.853 113.183 -4.330 RESID 68 (T): HA 4.638 4.638 4.301 0.337 RESID 68 (T): CA 61.621 61.621 61.688 -0.067 RESID 68 (T): CB 68.789 68.789 69.260 -0.471 RESID 68 (T): H 7.320 7.320 7.621 -0.301 RESID 69 (R): N 121.780 121.780 123.625 -1.845 RESID 69 (R): HA 4.362 4.362 4.221 0.141 RESID 69 (R): CA 55.028 55.028 56.462 -1.434 RESID 69 (R): CB 61.533 61.533 28.191 33.342 RESID 69 (R): H 8.655 8.655 8.533 0.122 RESID 70 (H): N 112.009 112.009 118.368 -6.359 RESID 70 (H): HA 4.398 4.398 4.597 -0.199 RESID 70 (H): CA 57.135 57.135 56.906 0.229 RESID 70 (H): CB 58.434 58.434 31.729 26.705 RESID 70 (H): H 6.838 6.838 8.121 -1.283 RESID 71 (N): N 112.340 112.340 118.121 -5.781 RESID 71 (N): HA 4.595 4.595 4.727 -0.132 RESID 71 (N): CA 52.160 52.160 53.130 -0.970 RESID 71 (N): CB 38.707 38.707 40.401 -1.694 RESID 71 (N): H 7.519 7.519 8.147 -0.628 RESID 72 (G): N 110.239 110.239 107.396 2.843 RESID 72 (G): CA 44.573 44.573 44.440 0.133 RESID 72 (G): H 9.619 9.619 7.600 2.019 RESID 73 (T): N 111.802 111.802 114.458 -2.656 RESID 73 (T): HA 4.487 4.487 3.987 0.500 RESID 73 (T): CA 62.070 62.070 62.556 -0.485 RESID 73 (T): CB 40.762 40.762 68.552 -27.790 RESID 73 (T): H 7.930 7.930 8.449 -0.519 RESID 74 (G): N 113.668 113.668 106.637 7.031 RESID 74 (G): CA 44.908 44.908 44.573 0.335 RESID 74 (G): H 8.669 8.669 7.830 0.839 RESID 75 (G): N 108.813 108.813 107.245 1.568 RESID 75 (G): CA 43.037 43.037 44.715 -1.678 RESID 75 (G): H 8.066 8.066 7.416 0.650 RESID 76 (K): N 115.526 115.526 122.678 -7.152 RESID 76 (K): HA 4.585 4.585 4.450 0.135 RESID 76 (K): CA 55.707 55.707 54.548 1.159 RESID 76 (K): CB 34.515 34.515 35.286 -0.771 RESID 76 (K): H 6.981 6.981 8.171 -1.190 RESID 77 (S): N 114.105 114.105 114.953 -0.848 RESID 77 (S): HA 5.185 5.185 4.577 0.608 RESID 77 (S): CA 56.816 56.816 58.476 -1.660 RESID 77 (S): CB 38.963 38.963 63.684 -24.721 RESID 78 (I): N 110.963 110.963 116.142 -5.179 RESID 78 (I): HA 4.170 4.170 4.399 -0.229 RESID 78 (I): CA 63.517 63.517 61.724 1.792 RESID 78 (I): CB 37.308 37.308 37.843 -0.535 RESID 78 (I): H 8.557 8.557 8.827 -0.270 RESID 79 (Y): N 120.472 120.472 120.318 0.154 RESID 79 (Y): HA 4.667 4.667 4.788 -0.121 RESID 79 (Y): CA 56.147 56.147 56.588 -0.441 RESID 79 (Y): CB 38.725 38.725 37.672 1.053 RESID 79 (Y): H 8.007 8.007 7.782 0.225 RESID 80 (G): N 106.402 106.402 108.550 -2.148 RESID 80 (G): CA 43.748 43.748 45.374 -1.626 RESID 80 (G): H 7.115 7.115 7.992 -0.877 RESID 81 (E): N 122.838 122.838 122.754 0.084 RESID 81 (E): HA 3.946 3.946 4.486 -0.540 RESID 81 (E): CA 60.138 60.138 56.618 3.520 RESID 81 (E): CB 30.108 30.108 31.287 -1.179 RESID 81 (E): H 8.878 8.878 8.692 0.186 RESID 82 (K): HA 5.525 5.525 3.920 1.605 RESID 82 (K): CA 53.775 53.775 55.608 -1.833 RESID 82 (K): CB 36.311 36.311 33.751 2.560 RESID 82 (K): H 7.799 7.799 7.690 0.109 RESID 83 (F): N 116.432 116.432 114.699 1.733 RESID 83 (F): HA 4.945 4.945 4.881 0.064 RESID 83 (F): CA 55.737 55.737 54.724 1.013 RESID 83 (F): CB 41.294 41.294 41.029 0.265 RESID 83 (F): H 9.147 9.147 8.070 1.077 RESID 84 (E): N 119.352 119.352 119.854 -0.502 RESID 84 (E): HA 3.802 3.802 4.252 -0.450 RESID 84 (E): CA 56.197 56.197 55.764 0.433 RESID 84 (E): CB 29.105 29.105 30.539 -1.434 RESID 84 (E): H 9.252 9.252 8.479 0.773 RESID 85 (D): N 118.583 118.583 120.606 -2.023 RESID 85 (D): HA 4.226 4.226 4.548 -0.322 RESID 85 (D): CA 53.974 53.974 54.851 -0.877 RESID 85 (D): CB 40.785 40.785 42.026 -1.241 RESID 85 (D): H 8.593 8.593 8.665 -0.072 RESID 86 (E): N 131.488 131.488 124.028 7.460 RESID 86 (E): HA 3.795 3.795 4.184 -0.389 RESID 86 (E): CA 60.273 60.273 57.344 2.929 RESID 86 (E): CB 31.639 31.639 30.330 1.309 RESID 86 (E): H 9.461 9.461 8.808 0.653 RESID 87 (N): N 106.549 106.549 113.172 -6.623 RESID 87 (N): HA 4.130 4.130 3.933 0.197 RESID 87 (N): CA 52.589 52.589 51.673 0.916 RESID 87 (N): CB 39.349 39.349 40.180 -0.831 RESID 87 (N): H 7.044 7.044 7.602 -0.558 RESID 88 (F): N 112.731 112.731 115.123 -2.392 RESID 88 (F): HA 5.927 5.927 4.916 1.011 RESID 88 (F): CA 55.688 55.688 56.145 -0.457 RESID 88 (F): CB 38.820 38.820 38.658 0.162 RESID 88 (F): H 8.319 8.319 7.875 0.444 RESID 89 (I): N 119.556 119.556 121.695 -2.139 RESID 89 (I): HA 3.652 3.652 3.837 -0.185 RESID 89 (I): CA 64.887 64.887 64.043 0.844 RESID 89 (I): CB 38.939 38.939 37.751 1.188 RESID 89 (I): H 8.302 8.302 7.995 0.307 RESID 90 (L): N 116.951 116.951 120.685 -3.734 RESID 90 (L): HA 4.456 4.456 4.344 0.112 RESID 90 (L): CA 54.185 54.185 53.304 0.881 RESID 90 (L): CB 41.910 41.910 41.013 0.897 RESID 90 (L): H 7.746 7.746 7.779 -0.033 RESID 91 (K): N 118.722 118.722 122.095 -3.373 RESID 91 (K): HA 4.628 4.628 4.175 0.453 RESID 91 (K): CA 54.315 54.315 55.626 -1.311 RESID 91 (K): CB 34.550 34.550 33.819 0.731 RESID 91 (K): H 8.057 8.057 8.157 -0.100 RESID 92 (H): N 122.221 122.221 121.782 0.439 RESID 92 (H): HA 4.342 4.342 4.357 -0.015 RESID 92 (H): CA 56.756 56.756 56.759 -0.003 RESID 92 (H): CB 25.895 25.895 27.737 -1.842 RESID 92 (H): H 10.706 10.706 8.455 2.251 RESID 93 (T): N 110.178 110.178 116.829 -6.651 RESID 93 (T): HA 4.004 4.004 4.205 -0.201 RESID 93 (T): CA 63.018 63.018 62.858 0.160 RESID 93 (T): CB 69.341 69.341 69.890 -0.549 RESID 93 (T): H 7.261 7.261 7.880 -0.619 RESID 94 (G): N 106.990 106.990 108.881 -1.891 RESID 94 (G): CA 45.454 45.454 43.571 1.883 RESID 94 (G): H 7.489 7.489 7.861 -0.372 RESID 95 (P): HA 3.804 3.804 4.257 -0.453 RESID 95 (P): CA 62.539 62.539 62.807 -0.268 RESID 95 (P): CB 61.952 61.952 32.623 29.329 RESID 96 (G): N 109.908 109.908 106.965 2.943 RESID 96 (G): CA 44.829 44.829 45.677 -0.848 RESID 96 (G): H 9.271 9.271 8.855 0.416 RESID 97 (I): N 121.176 121.176 120.631 0.545 RESID 97 (I): HA 4.115 4.115 4.348 -0.233 RESID 97 (I): CA 59.311 59.311 60.109 -0.798 RESID 97 (I): CB 37.758 37.758 38.054 -0.296 RESID 97 (I): H 6.765 6.765 7.414 -0.649 RESID 98 (L): N 128.477 128.477 127.012 1.465 RESID 98 (L): HA 4.998 4.998 4.711 0.287 RESID 98 (L): CA 53.233 53.233 53.797 -0.564 RESID 98 (L): CB 43.625 43.625 44.638 -1.013 RESID 98 (L): H 7.872 7.872 8.517 -0.645 RESID 99 (S): N 118.325 118.325 115.753 2.572 RESID 99 (S): HA 5.316 5.316 4.878 0.438 RESID 99 (S): CA 54.909 54.909 56.723 -1.814 RESID 99 (S): CB 65.380 65.380 65.868 -0.488 RESID 99 (S): H 8.285 8.285 8.499 -0.214 RESID 100 (M): N 122.826 122.826 121.060 1.766 RESID 100 (M): HA 5.259 5.259 4.514 0.745 RESID 100 (M): CA 53.800 53.800 53.703 0.097 RESID 100 (M): CB 30.960 30.960 32.448 -1.488 RESID 100 (M): H 8.544 8.544 8.203 0.341 RESID 101 (A): N 125.971 125.971 129.092 -3.121 RESID 101 (A): HA 4.276 4.276 3.423 0.853 RESID 101 (A): CA 51.498 51.498 51.884 -0.386 RESID 101 (A): CB 19.403 19.403 16.993 2.410 RESID 101 (A): H 7.999 7.999 8.371 -0.372 RESID 102 (N): N 113.207 113.207 120.174 -6.967 RESID 102 (N): HA 4.576 4.576 5.061 -0.485 RESID 102 (N): CA 53.841 53.841 51.755 2.086 RESID 102 (N): CB 40.379 40.379 39.789 0.590 RESID 102 (N): H 8.097 8.097 7.649 0.448 RESID 103 (A): N 123.056 123.056 120.478 2.578 RESID 103 (A): HA 4.785 4.785 4.370 0.415 RESID 103 (A): CA 50.154 50.154 53.628 -3.474 RESID 103 (A): CB 19.029 19.029 19.353 -0.324 RESID 103 (A): H 8.787 8.787 8.761 0.026 RESID 104 (G): N 108.942 108.942 106.261 2.681 RESID 104 (G): CA 43.409 43.409 45.019 -1.610 RESID 104 (G): H 8.111 8.111 8.638 -0.527 RESID 105 (P): HA 4.327 4.327 4.426 -0.099 RESID 105 (P): CA 63.883 63.883 63.162 0.721 RESID 105 (P): CB 31.902 31.902 29.988 1.914 RESID 106 (N): N 118.866 118.866 121.144 -2.278 RESID 106 (N): HA 3.997 3.997 4.396 -0.399 RESID 106 (N): CA 54.103 54.103 54.556 -0.453 RESID 106 (N): CB 36.992 36.992 37.394 -0.402 RESID 106 (N): H 8.866 8.866 8.193 0.673 RESID 107 (T): N 109.971 109.971 107.036 2.935 RESID 107 (T): HA 4.434 4.434 3.985 0.449 RESID 107 (T): CA 60.040 60.040 63.557 -3.517 RESID 107 (T): CB 39.196 39.196 67.965 -28.769 RESID 107 (T): H 10.165 10.165 8.610 1.555 RESID 108 (N): N 120.251 120.251 118.668 1.583 RESID 108 (N): HA 4.215 4.215 4.537 -0.322 RESID 108 (N): CA 55.448 55.448 55.526 -0.078 RESID 108 (N): CB 39.600 39.600 38.211 1.389 RESID 108 (N): H 7.349 7.349 8.114 -0.765 RESID 109 (G): N 110.632 110.632 107.707 2.925 RESID 109 (G): CA 46.039 46.039 45.931 0.108 RESID 109 (G): H 9.188 9.188 8.606 0.582 RESID 110 (S): N 116.806 116.806 116.234 0.572 RESID 110 (S): HA 4.698 4.698 4.249 0.449 RESID 110 (S): CA 57.454 57.454 58.386 -0.932 RESID 110 (S): CB 65.964 65.964 62.276 3.688 RESID 110 (S): H 8.738 8.738 8.634 0.104 RESID 111 (Q): N 124.263 124.263 117.196 7.067 RESID 111 (Q): HA 5.168 5.168 4.680 0.488 RESID 111 (Q): CA 57.494 57.494 55.237 2.257 RESID 111 (Q): CB 31.632 31.632 30.344 1.288 RESID 111 (Q): H 8.388 8.388 8.478 -0.090 RESID 112 (F): N 117.560 117.560 117.676 -0.116 RESID 112 (F): HA 5.714 5.714 3.948 1.766 RESID 112 (F): CA 55.447 55.447 58.196 -2.749 RESID 112 (F): CB 43.000 43.000 38.070 4.930 RESID 112 (F): H 8.058 8.058 7.386 0.672 RESID 113 (F): N 116.199 116.199 119.488 -3.289 RESID 113 (F): HA 5.670 5.670 4.025 1.645 RESID 113 (F): CA 54.437 54.437 53.972 0.465 RESID 113 (F): CB 42.617 42.617 38.102 4.515 RESID 113 (F): H 9.795 9.795 8.018 1.777 RESID 114 (I): N 118.391 118.391 120.950 -2.559 RESID 114 (I): HA 4.794 4.794 3.643 1.151 RESID 114 (I): CA 60.060 60.060 62.904 -2.844 RESID 114 (I): CB 40.162 40.162 37.951 2.211 RESID 114 (I): H 9.098 9.098 6.644 2.454 RESID 115 (C): N 125.271 125.271 127.818 -2.547 RESID 115 (C): HA 4.752 4.752 4.473 0.279 RESID 115 (C): CA 60.672 60.672 57.982 2.690 RESID 115 (C): CB 58.569 58.569 28.224 30.345 RESID 115 (C): H 9.597 9.597 8.264 1.333 RESID 116 (T): N 115.478 115.478 115.910 -0.432 RESID 116 (T): HA 4.324 4.324 4.256 0.068 RESID 116 (T): CA 60.720 60.720 61.757 -1.037 RESID 116 (T): CB 66.502 66.502 68.368 -1.866 RESID 116 (T): H 8.947 8.947 8.643 0.304 RESID 117 (A): N 121.996 121.996 122.486 -0.490 RESID 117 (A): HA 4.358 4.358 4.349 0.009 RESID 117 (A): CA 50.511 50.511 51.740 -1.229 RESID 117 (A): CB 22.608 22.608 20.912 1.696 RESID 117 (A): H 7.602 7.602 7.271 0.331 RESID 118 (K): N 119.550 119.550 122.347 -2.797 RESID 118 (K): HA 3.779 3.779 3.952 -0.173 RESID 118 (K): CA 57.664 57.664 57.422 0.242 RESID 118 (K): CB 32.499 32.499 31.638 0.861 RESID 118 (K): H 8.690 8.690 8.376 0.314 RESID 119 (T): N 118.759 118.759 119.023 -0.264 RESID 119 (T): HA 3.623 3.623 1.844 1.779 RESID 119 (T): CA 57.088 57.088 58.712 -1.624 RESID 119 (T): H 7.328 7.328 7.806 -0.478 RESID 120 (E): N 124.407 124.407 121.975 2.432 RESID 120 (E): HA 4.120 4.120 3.957 0.163 RESID 120 (E): CA 59.072 59.072 58.528 0.544 RESID 120 (E): H 9.092 9.092 7.092 2.000 RESID 121 (W): N 117.495 117.495 119.235 -1.740 RESID 121 (W): HA 4.653 4.653 4.401 0.252 RESID 121 (W): CA 59.461 59.461 58.120 1.341 RESID 121 (W): CB 26.750 26.750 28.301 -1.551 RESID 121 (W): H 7.251 7.251 7.447 -0.196 RESID 122 (L): N 119.528 119.528 119.130 0.398 RESID 122 (L): HA 4.251 4.251 4.003 0.248 RESID 122 (L): CA 54.500 54.500 56.635 -2.135 RESID 122 (L): CB 38.899 38.899 41.496 -2.598 RESID 122 (L): H 7.019 7.019 6.809 0.210 RESID 123 (D): N 121.832 121.832 117.791 4.041 RESID 123 (D): HA 5.165 5.165 4.315 0.850 RESID 123 (D): CA 55.856 55.856 55.121 0.735 RESID 123 (D): CB 39.372 39.372 40.046 -0.674 RESID 123 (D): H 7.607 7.607 7.950 -0.343 RESID 124 (G): N 110.836 110.836 106.209 4.627 RESID 124 (G): CA 45.023 45.023 45.783 -0.761 RESID 124 (G): H 9.522 9.522 8.635 0.887 RESID 125 (K): N 115.016 115.016 117.796 -2.780 RESID 125 (K): HA 4.109 4.109 4.139 -0.030 RESID 125 (K): CA 56.248 56.248 57.011 -0.763 RESID 125 (K): CB 35.389 35.389 32.495 2.894 RESID 125 (K): H 7.727 7.727 8.370 -0.643 RESID 126 (H): N 119.223 119.223 115.230 3.993 RESID 126 (H): HA 4.799 4.799 4.933 -0.134 RESID 126 (H): CA 54.559 54.559 54.827 -0.268 RESID 126 (H): H 7.571 7.571 7.656 -0.085 RESID 127 (V): N 124.730 124.730 120.014 4.716 RESID 127 (V): HA 4.258 4.258 4.445 -0.187 RESID 127 (V): CA 63.647 63.647 61.436 2.211 RESID 127 (V): CB 33.416 33.416 33.647 -0.231 RESID 127 (V): H 8.474 8.474 8.751 -0.277 RESID 128 (V): N 132.814 132.814 127.822 4.992 RESID 128 (V): HA 4.150 4.150 4.442 -0.292 RESID 128 (V): CB 31.369 31.369 32.352 -0.984 RESID 128 (V): H 9.470 9.470 8.673 0.797 RESID 129 (F): N 117.478 117.478 121.510 -4.032 RESID 129 (F): HA 5.253 5.253 5.067 0.186 RESID 129 (F): CA 55.907 55.907 56.056 -0.148 RESID 129 (F): CB 42.456 42.456 39.864 2.592 RESID 129 (F): H 8.086 8.086 7.908 0.178 RESID 130 (G): N 110.497 110.497 107.924 2.573 RESID 130 (G): CA 46.394 46.394 45.493 0.901 RESID 130 (G): H 7.297 7.297 7.410 -0.113 RESID 131 (K): N 115.059 115.059 116.996 -1.937 RESID 131 (K): HA 5.207 5.207 4.849 0.358 RESID 131 (K): CA 54.795 54.795 55.905 -1.110 RESID 131 (K): CB 35.852 35.852 35.871 -0.019 RESID 131 (K): H 8.353 8.353 8.285 0.068 RESID 132 (V): N 123.802 123.802 125.469 -1.667 RESID 132 (V): HA 3.888 3.888 3.943 -0.055 RESID 132 (V): CA 63.947 63.947 63.964 -0.017 RESID 132 (V): CB 32.547 32.547 30.258 2.289 RESID 132 (V): H 9.015 9.015 8.854 0.161 RESID 133 (K): N 131.324 131.324 128.190 3.134 RESID 133 (K): HA 4.424 4.424 4.122 0.302 RESID 133 (K): CA 56.659 56.659 57.375 -0.716 RESID 133 (K): CB 33.867 33.867 33.394 0.473 RESID 133 (K): H 9.469 9.469 8.771 0.698 RESID 134 (E): N 118.178 118.178 116.128 2.050 RESID 134 (E): HA 4.559 4.559 4.386 0.173 RESID 134 (E): CA 55.148 55.148 55.704 -0.556 RESID 134 (E): CB 32.736 32.736 32.459 0.277 RESID 134 (E): H 7.543 7.543 7.597 -0.054 RESID 135 (G): N 107.767 107.767 109.722 -1.955 RESID 135 (G): CA 45.867 45.867 45.215 0.652 RESID 135 (G): H 8.693 8.693 8.710 -0.017 RESID 136 (M): N 122.307 122.307 119.117 3.190 RESID 136 (M): HA 4.437 4.437 4.090 0.347 RESID 136 (M): CA 56.659 56.659 56.943 -0.284 RESID 136 (M): CB 30.025 30.025 31.820 -1.795 RESID 136 (M): H 8.790 8.790 8.491 0.299 RESID 137 (N): N 114.221 114.221 117.165 -2.944 RESID 137 (N): HA 4.450 4.450 4.435 0.015 RESID 137 (N): CA 55.926 55.926 55.764 0.162 RESID 137 (N): CB 35.817 35.817 37.437 -1.620 RESID 137 (N): H 8.849 8.849 8.576 0.273 RESID 138 (I): N 123.949 123.949 119.349 4.600 RESID 138 (I): HA 3.750 3.750 3.973 -0.223 RESID 138 (I): CA 61.331 61.331 62.466 -1.135 RESID 138 (I): CB 34.340 34.340 36.580 -2.240 RESID 138 (I): H 7.642 7.642 8.150 -0.508 RESID 139 (V): N 121.654 121.654 119.026 2.628 RESID 139 (V): HA 3.844 3.844 3.779 0.065 RESID 139 (V): CA 66.031 66.031 66.853 -0.823 RESID 139 (V): CB 30.976 30.976 31.335 -0.359 RESID 139 (V): H 7.244 7.244 7.773 -0.529 RESID 140 (E): N 117.078 117.078 118.947 -1.869 RESID 140 (E): HA 4.043 4.043 4.181 -0.138 RESID 140 (E): CA 59.162 59.162 58.952 0.210 RESID 140 (E): CB 29.419 29.419 29.367 0.052 RESID 140 (E): H 8.291 8.291 7.536 0.755 RESID 141 (A): N 120.813 120.813 122.649 -1.836 RESID 141 (A): HA 4.061 4.061 4.143 -0.082 RESID 141 (A): CA 54.729 54.729 54.838 -0.109 RESID 141 (A): CB 18.016 18.016 18.468 -0.452 RESID 141 (A): H 7.495 7.495 7.600 -0.105 RESID 142 (M): N 117.301 117.301 117.724 -0.423 RESID 142 (M): HA 3.938 3.938 4.275 -0.337 RESID 142 (M): CA 59.610 59.610 59.280 0.330 RESID 142 (M): CB 33.678 33.678 32.512 1.166 RESID 142 (M): H 8.259 8.259 8.003 0.256 RESID 143 (E): N 116.052 116.052 117.334 -1.282 RESID 143 (E): HA 3.716 3.716 4.030 -0.314 RESID 143 (E): CA 59.182 59.182 59.065 0.117 RESID 143 (E): CB 30.271 30.271 28.834 1.437 RESID 143 (E): H 7.832 7.832 8.016 -0.184 RESID 144 (R): N 114.357 114.357 119.061 -4.704 RESID 144 (R): HA 3.922 3.922 4.044 -0.122 RESID 144 (R): CA 57.542 57.542 57.921 -0.379 RESID 144 (R): CB 29.303 29.303 29.172 0.131 RESID 144 (R): H 7.034 7.034 7.341 -0.307 RESID 145 (F): N 115.146 115.146 116.100 -0.954 RESID 145 (F): HA 4.793 4.793 4.781 0.012 RESID 145 (F): CA 57.614 57.614 57.155 0.459 RESID 145 (F): CB 38.913 38.913 39.539 -0.626 RESID 145 (F): H 7.624 7.624 8.132 -0.508 RESID 146 (G): N 104.498 104.498 107.161 -2.663 RESID 146 (G): CA 44.149 44.149 43.540 0.609 RESID 146 (G): H 7.514 7.514 7.385 0.129 RESID 147 (S): N 109.815 109.815 116.493 -6.678 RESID 147 (S): HA 4.755 4.755 4.804 -0.049 RESID 147 (S): CA 58.033 58.033 57.280 0.753 RESID 147 (S): H 8.190 8.190 8.584 -0.394 RESID 148 (R): N 119.789 119.789 125.203 -5.414 RESID 148 (R): HA 4.167 4.167 3.977 0.190 RESID 148 (R): CA 59.491 59.491 58.970 0.521 RESID 148 (R): CB 29.662 29.662 29.842 -0.180 RESID 148 (R): H 8.795 8.795 8.917 -0.122 RESID 149 (N): N 111.378 111.378 113.408 -2.030 RESID 149 (N): HA 4.834 4.834 4.567 0.267 RESID 149 (N): CA 52.120 52.120 54.139 -2.019 RESID 149 (N): CB 38.241 38.241 38.418 -0.177 RESID 149 (N): H 7.841 7.841 8.027 -0.186 RESID 150 (G): N 109.893 109.893 109.218 0.675 RESID 150 (G): CA 44.897 44.897 44.787 0.110 RESID 150 (G): H 8.040 8.040 8.078 -0.038 RESID 151 (K): N 119.608 119.608 121.734 -2.126 RESID 151 (K): HA 4.405 4.405 4.227 0.178 RESID 151 (K): CA 57.045 57.045 57.901 -0.856 RESID 151 (K): CB 32.269 32.269 32.995 -0.726 RESID 151 (K): H 7.525 7.525 8.097 -0.572 RESID 152 (T): N 116.317 116.317 108.810 7.507 RESID 152 (T): HA 5.532 5.532 4.790 0.743 RESID 152 (T): CA 59.953 59.953 60.410 -0.457 RESID 152 (T): CB 71.108 71.108 71.649 -0.541 RESID 152 (T): H 8.823 8.823 8.050 0.773 RESID 153 (S): N 116.804 116.804 119.826 -3.022 RESID 153 (S): HA 4.456 4.456 4.441 0.015 RESID 153 (S): CA 58.712 58.712 60.791 -2.079 RESID 153 (S): CB 63.477 63.477 63.640 -0.163 RESID 153 (S): H 9.412 9.412 9.035 0.377 RESID 154 (K): N 119.068 119.068 120.911 -1.843 RESID 154 (K): HA 4.532 4.532 4.395 0.137 RESID 154 (K): CA 54.400 54.400 55.463 -1.063 RESID 154 (K): CB 38.406 38.406 34.398 4.008 RESID 154 (K): H 7.527 7.527 7.570 -0.043 RESID 155 (K): N 121.541 121.541 121.103 0.438 RESID 155 (K): HA 4.313 4.313 4.574 -0.261 RESID 155 (K): CA 56.147 56.147 55.168 0.979 RESID 155 (K): CB 31.988 31.988 32.465 -0.477 RESID 155 (K): H 8.791 8.791 8.462 0.329 RESID 156 (I): N 133.980 133.980 129.964 4.016 RESID 156 (I): HA 5.093 5.093 5.040 0.053 RESID 156 (I): CA 59.264 59.264 60.283 -1.019 RESID 156 (I): CB 36.840 36.840 38.334 -1.494 RESID 156 (I): H 9.606 9.606 8.743 0.863 RESID 157 (T): N 116.977 116.977 120.410 -3.433 RESID 157 (T): HA 5.274 5.274 4.843 0.431 RESID 157 (T): CA 59.475 59.475 59.735 -0.260 RESID 157 (T): CB 72.475 72.475 71.949 0.526 RESID 157 (T): H 9.233 9.233 8.121 1.112 RESID 158 (I): N 121.529 121.529 122.126 -0.597 RESID 158 (I): HA 4.242 4.242 4.877 -0.635 RESID 158 (I): CA 60.868 60.868 58.406 2.462 RESID 158 (I): CB 36.790 36.790 36.888 -0.098 RESID 158 (I): H 8.580 8.580 8.645 -0.065 RESID 159 (A): N 132.313 132.313 131.845 0.468 RESID 159 (A): HA 4.124 4.124 4.185 -0.061 RESID 159 (A): CA 54.073 54.073 54.230 -0.157 RESID 159 (A): CB 19.013 19.013 19.612 -0.599 RESID 159 (A): H 8.873 8.873 8.697 0.176 RESID 160 (D): N 111.257 111.257 115.208 -3.951 RESID 160 (D): HA 4.890 4.890 4.658 0.232 RESID 160 (D): CA 52.639 52.639 53.625 -0.986 RESID 160 (D): CB 43.587 43.587 43.102 0.485 RESID 160 (D): H 8.066 8.066 7.744 0.322 RESID 161 (C): N 115.837 115.837 118.069 -2.232 RESID 161 (C): HA 4.544 4.544 3.957 0.588 RESID 161 (C): CA 55.148 55.148 56.366 -1.218 RESID 161 (C): CB 31.137 31.137 30.887 0.250 RESID 161 (C): H 8.591 8.591 8.380 0.211 RESID 162 (G): N 103.888 103.888 108.941 -5.053 RESID 162 (G): CA 45.349 45.349 45.453 -0.104 RESID 162 (G): H 6.844 6.844 7.713 -0.869 RESID 163 (Q): N 120.718 120.718 120.855 -0.137 RESID 163 (Q): HA 5.069 5.069 4.224 0.845 RESID 163 (Q): CA 54.809 54.809 56.334 -1.525 RESID 163 (Q): CB 30.590 30.590 28.390 2.200 RESID 163 (Q): H 9.066 9.066 8.471 0.595 RESID 164 (L): N 125.816 125.816 127.656 -1.840 RESID 164 (L): HA 4.607 4.607 3.965 0.642 RESID 164 (L): CA 54.739 54.739 57.154 -2.415 RESID 164 (L): CB 43.362 43.362 41.379 1.983 RESID 164 (L): H 8.593 8.593 8.845 -0.252 N HA C CA CB H RESID 3 (N): 2.388 -0.109 ----- -0.023 -2.709 0.115 RESID 4 (P): ----- 0.247 ----- -0.138 0.560 ----- RESID 5 (T): -2.158 0.731 ----- -0.685 -30.182 0.652 RESID 6 (V): -2.473 0.456 ----- 0.111 0.863 0.338 RESID 7 (F): 2.396 0.588 ----- -0.090 0.311 1.398 RESID 8 (F): -0.734 1.033 ----- -3.769 1.499 1.373 RESID 9 (D): -1.219 0.945 ----- -0.438 0.148 1.051 RESID 10 (I): -1.293 0.744 ----- -2.733 0.293 0.819 RESID 11 (A): 2.174 0.061 ----- 0.340 29.170 0.959 RESID 12 (V): -1.253 -0.291 ----- -0.507 -0.748 0.094 RESID 13 (D): 1.260 0.074 ----- 0.222 -0.501 0.917 RESID 14 (G): -2.857 ----- ----- 0.124 ----- -0.076 RESID 15 (E): -0.525 0.136 ----- -0.379 0.315 0.375 RESID 16 (P): ----- -0.396 ----- 1.594 29.810 ----- RESID 17 (L): 1.994 0.514 ----- -1.308 1.598 0.313 RESID 18 (G): -2.879 ----- ----- 0.291 ----- -0.180 RESID 19 (R): -1.634 0.772 ----- -0.047 0.206 -0.009 RESID 20 (V): 1.186 -0.257 ----- -0.786 2.467 0.578 RESID 21 (S): -0.845 0.249 ----- -0.408 -28.754 1.010 RESID 22 (F): 0.884 -0.065 ----- -1.572 -1.110 0.182 RESID 23 (E): -0.855 0.193 ----- 0.033 1.398 -0.271 RESID 24 (L): -4.820 0.160 ----- -3.167 0.184 0.360 RESID 25 (F): 2.192 0.443 ----- -2.440 -0.660 -0.384 RESID 26 (A): 3.656 -0.486 ----- -0.187 0.123 0.522 RESID 27 (D): -3.408 -0.269 ----- -1.197 -2.224 0.957 RESID 28 (K): 0.559 0.126 ----- -0.473 1.415 -0.295 RESID 29 (V): -0.660 -0.226 ----- -0.852 -0.146 0.135 RESID 30 (P): ----- 0.099 ----- 0.251 -0.898 ----- RESID 31 (K): 5.192 -0.013 ----- 1.268 0.733 1.994 RESID 32 (T): 11.620 0.053 ----- -27.486 -29.741 2.860 RESID 33 (A): -0.195 -0.111 ----- 0.381 0.157 0.799 RESID 34 (E): -0.811 0.571 ----- -1.558 28.352 -0.556 RESID 35 (N): -3.396 -0.405 ----- 0.091 0.956 -0.821 RESID 36 (F): -2.963 -0.159 ----- 0.244 0.796 -0.685 RESID 37 (R): 1.022 -0.345 ----- 0.763 -0.440 0.195 RESID 38 (A): -3.590 -0.131 ----- -0.688 -0.083 0.501 RESID 39 (L): 1.986 -0.302 ----- -0.312 -1.006 0.369 RESID 40 (S): 4.630 0.522 ----- 0.471 0.038 -0.285 RESID 41 (T): -4.344 0.178 ----- -1.853 -0.203 -0.268 RESID 42 (G): -1.025 ----- ----- 0.532 ----- -0.367 RESID 43 (E): -3.670 0.137 ----- -0.387 0.810 0.159 RESID 44 (K): -0.778 0.087 ----- -2.614 -2.504 1.400 RESID 45 (G): -0.614 ----- ----- -0.674 ----- -0.189 RESID 46 (F): -2.009 -0.350 ----- -1.746 -0.582 -1.016 RESID 47 (G): -2.785 ----- ----- 0.549 ----- -0.794 RESID 48 (Y): -7.789 0.039 ----- 0.081 -0.600 -1.340 RESID 49 (K): 2.727 -0.872 ----- 4.454 -1.338 0.742 RESID 50 (G): 2.752 ----- ----- -0.472 ----- 0.424 RESID 51 (S): 0.696 -0.084 ----- 1.425 -1.591 0.569 RESID 52 (C): -8.586 1.476 ----- -4.628 3.453 0.864 RESID 53 (F): 0.232 0.324 ----- -1.902 -1.899 0.566 RESID 54 (H): 0.948 -0.049 ----- 0.600 -1.770 -0.022 RESID 55 (R): 4.878 0.480 ----- -0.339 -0.865 -0.662 RESID 56 (I): 4.157 0.123 ----- 0.142 -0.035 0.777 RESID 57 (I): 1.691 0.262 ----- -0.022 -0.130 0.407 RESID 58 (P): ----- -0.198 ----- -0.207 1.881 ----- RESID 59 (G): 4.078 ----- ----- -0.314 ----- 1.607 RESID 60 (F): -3.219 0.186 ----- -1.731 -3.338 0.158 RESID 61 (M): -0.624 0.474 ----- -0.477 1.190 0.165 RESID 62 (C): -4.088 0.153 ----- 0.080 30.585 -0.127 RESID 63 (Q): 8.490 0.703 ----- -1.473 -1.781 0.881 RESID 64 (G): -2.850 ----- ----- -0.093 ----- -1.184 RESID 65 (G): -2.365 ----- ----- 1.280 ----- 1.681 RESID 66 (D): 0.623 -0.131 ----- -2.896 -3.329 1.408 RESID 67 (F): -2.152 -0.215 ----- -0.636 -0.108 -0.965 RESID 68 (T): -4.330 0.337 ----- -0.067 -0.471 -0.301 RESID 69 (R): -1.845 0.141 ----- -1.434 33.342 0.122 RESID 70 (H): -6.359 -0.199 ----- 0.229 26.705 -1.283 RESID 71 (N): -5.781 -0.132 ----- -0.970 -1.694 -0.628 RESID 72 (G): 2.843 ----- ----- 0.133 ----- 2.019 RESID 73 (T): -2.656 0.500 ----- -0.485 -27.790 -0.519 RESID 74 (G): 7.031 ----- ----- 0.335 ----- 0.839 RESID 75 (G): 1.568 ----- ----- -1.678 ----- 0.650 RESID 76 (K): -7.152 0.135 ----- 1.159 -0.771 -1.190 RESID 77 (S): -0.848 0.608 ----- -1.660 -24.721 ----- RESID 78 (I): -5.179 -0.229 ----- 1.792 -0.535 -0.270 RESID 79 (Y): 0.154 -0.121 ----- -0.441 1.053 0.225 RESID 80 (G): -2.148 ----- ----- -1.626 ----- -0.877 RESID 81 (E): 0.084 -0.540 ----- 3.520 -1.179 0.186 RESID 82 (K): ----- 1.605 ----- -1.833 2.560 0.109 RESID 83 (F): 1.733 0.064 ----- 1.013 0.265 1.077 RESID 84 (E): -0.502 -0.450 ----- 0.433 -1.434 0.773 RESID 85 (D): -2.023 -0.322 ----- -0.877 -1.241 -0.072 RESID 86 (E): 7.460 -0.389 ----- 2.929 1.309 0.653 RESID 87 (N): -6.623 0.197 ----- 0.916 -0.831 -0.558 RESID 88 (F): -2.392 1.011 ----- -0.457 0.162 0.444 RESID 89 (I): -2.139 -0.185 ----- 0.844 1.188 0.307 RESID 90 (L): -3.734 0.112 ----- 0.881 0.897 -0.033 RESID 91 (K): -3.373 0.453 ----- -1.311 0.731 -0.100 RESID 92 (H): 0.439 -0.015 ----- -0.003 -1.842 2.251 RESID 93 (T): -6.651 -0.201 ----- 0.160 -0.549 -0.619 RESID 94 (G): -1.891 ----- ----- 1.883 ----- -0.372 RESID 95 (P): ----- -0.453 ----- -0.268 29.329 ----- RESID 96 (G): 2.943 ----- ----- -0.848 ----- 0.416 RESID 97 (I): 0.545 -0.233 ----- -0.798 -0.296 -0.649 RESID 98 (L): 1.465 0.287 ----- -0.564 -1.013 -0.645 RESID 99 (S): 2.572 0.438 ----- -1.814 -0.488 -0.214 RESID 100 (M): 1.766 0.745 ----- 0.097 -1.488 0.341 RESID 101 (A): -3.121 0.853 ----- -0.386 2.410 -0.372 RESID 102 (N): -6.967 -0.485 ----- 2.086 0.590 0.448 RESID 103 (A): 2.578 0.415 ----- -3.474 -0.324 0.026 RESID 104 (G): 2.681 ----- ----- -1.610 ----- -0.527 RESID 105 (P): ----- -0.099 ----- 0.721 1.914 ----- RESID 106 (N): -2.278 -0.399 ----- -0.453 -0.402 0.673 RESID 107 (T): 2.935 0.449 ----- -3.517 -28.769 1.555 RESID 108 (N): 1.583 -0.322 ----- -0.078 1.389 -0.765 RESID 109 (G): 2.925 ----- ----- 0.108 ----- 0.582 RESID 110 (S): 0.572 0.449 ----- -0.932 3.688 0.104 RESID 111 (Q): 7.067 0.488 ----- 2.257 1.288 -0.090 RESID 112 (F): -0.116 1.766 ----- -2.749 4.930 0.672 RESID 113 (F): -3.289 1.645 ----- 0.465 4.515 1.777 RESID 114 (I): -2.559 1.151 ----- -2.844 2.211 2.454 RESID 115 (C): -2.547 0.279 ----- 2.690 30.345 1.333 RESID 116 (T): -0.432 0.068 ----- -1.037 -1.866 0.304 RESID 117 (A): -0.490 0.009 ----- -1.229 1.696 0.331 RESID 118 (K): -2.797 -0.173 ----- 0.242 0.861 0.314 RESID 119 (T): -0.264 1.779 ----- -1.624 ----- -0.478 RESID 120 (E): 2.432 0.163 ----- 0.544 ----- 2.000 RESID 121 (W): -1.740 0.252 ----- 1.341 -1.551 -0.196 RESID 122 (L): 0.398 0.248 ----- -2.135 -2.598 0.210 RESID 123 (D): 4.041 0.850 ----- 0.735 -0.674 -0.343 RESID 124 (G): 4.627 ----- ----- -0.761 ----- 0.887 RESID 125 (K): -2.780 -0.030 ----- -0.763 2.894 -0.643 RESID 126 (H): 3.993 -0.134 ----- -0.268 ----- -0.085 RESID 127 (V): 4.716 -0.187 ----- 2.211 -0.231 -0.277 RESID 128 (V): 4.992 -0.292 ----- ----- -0.984 0.797 RESID 129 (F): -4.032 0.186 ----- -0.148 2.592 0.178 RESID 130 (G): 2.573 ----- ----- 0.901 ----- -0.113 RESID 131 (K): -1.937 0.358 ----- -1.110 -0.019 0.068 RESID 132 (V): -1.667 -0.055 ----- -0.017 2.289 0.161 RESID 133 (K): 3.134 0.302 ----- -0.716 0.473 0.698 RESID 134 (E): 2.050 0.173 ----- -0.556 0.277 -0.054 RESID 135 (G): -1.955 ----- ----- 0.652 ----- -0.017 RESID 136 (M): 3.190 0.347 ----- -0.284 -1.795 0.299 RESID 137 (N): -2.944 0.015 ----- 0.162 -1.620 0.273 RESID 138 (I): 4.600 -0.223 ----- -1.135 -2.240 -0.508 RESID 139 (V): 2.628 0.065 ----- -0.823 -0.359 -0.529 RESID 140 (E): -1.869 -0.138 ----- 0.210 0.052 0.755 RESID 141 (A): -1.836 -0.082 ----- -0.109 -0.452 -0.105 RESID 142 (M): -0.423 -0.337 ----- 0.330 1.166 0.256 RESID 143 (E): -1.282 -0.314 ----- 0.117 1.437 -0.184 RESID 144 (R): -4.704 -0.122 ----- -0.379 0.131 -0.307 RESID 145 (F): -0.954 0.012 ----- 0.459 -0.626 -0.508 RESID 146 (G): -2.663 ----- ----- 0.609 ----- 0.129 RESID 147 (S): -6.678 -0.049 ----- 0.753 ----- -0.394 RESID 148 (R): -5.414 0.190 ----- 0.521 -0.180 -0.122 RESID 149 (N): -2.030 0.267 ----- -2.019 -0.177 -0.186 RESID 150 (G): 0.675 ----- ----- 0.110 ----- -0.038 RESID 151 (K): -2.126 0.178 ----- -0.856 -0.726 -0.572 RESID 152 (T): 7.507 0.743 ----- -0.457 -0.541 0.773 RESID 153 (S): -3.022 0.015 ----- -2.079 -0.163 0.377 RESID 154 (K): -1.843 0.137 ----- -1.063 4.008 -0.043 RESID 155 (K): 0.438 -0.261 ----- 0.979 -0.477 0.329 RESID 156 (I): 4.016 0.053 ----- -1.019 -1.494 0.863 RESID 157 (T): -3.433 0.431 ----- -0.260 0.526 1.112 RESID 158 (I): -0.597 -0.635 ----- 2.462 -0.098 -0.065 RESID 159 (A): 0.468 -0.061 ----- -0.157 -0.599 0.176 RESID 160 (D): -3.951 0.232 ----- -0.986 0.485 0.322 RESID 161 (C): -2.232 0.588 ----- -1.218 0.250 0.211 RESID 162 (G): -5.053 ----- ----- -0.104 ----- -0.869 RESID 163 (Q): -0.137 0.845 ----- -1.525 2.200 0.595 RESID 164 (L): -1.840 0.642 ----- -2.415 1.983 -0.252 DATA CS_STAT_INFO N RMS: 3.437 ppm Count: 155 Average Difference: 0.408 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.522 ppm Count: 186 Average Difference: -0.139 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.559 ppm Count: 162 Average Difference: 0.505 +/- 2.517 ppm DATA CS_STAT_INFO CB RMS: 9.473 ppm Count: 136 Average Difference: -0.578 +/- 9.490 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 155 Average Difference: -0.230 +/- 0.749 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.183 -0.007 RESID 2 (V): CA 61.492 61.492 62.601 -1.109 RESID 2 (V): CB 33.126 33.126 33.646 -0.520 RESID 3 (N): N 126.515 126.515 124.963 1.552 RESID 3 (N): HA 5.137 5.137 5.232 -0.095 RESID 3 (N): CA 51.008 51.008 51.536 -0.528 RESID 3 (N): CB 37.799 37.799 39.693 -1.894 RESID 3 (N): H 8.600 8.600 8.506 0.094 RESID 4 (P): HA 4.753 4.753 4.494 0.260 RESID 4 (P): CA 62.669 62.669 62.905 -0.236 RESID 4 (P): CB 33.138 33.138 32.625 0.513 RESID 5 (T): N 114.826 114.826 116.538 -1.712 RESID 5 (T): HA 5.716 5.716 4.945 0.771 RESID 5 (T): CA 60.698 60.698 61.267 -0.569 RESID 5 (T): CB 41.142 41.142 71.935 -30.793 RESID 5 (T): H 8.771 8.771 8.180 0.591 RESID 6 (V): N 120.113 120.113 122.819 -2.706 RESID 6 (V): HA 5.339 5.339 5.472 -0.133 RESID 6 (V): CA 58.797 58.797 59.241 -0.444 RESID 6 (V): CB 36.135 36.135 35.360 0.775 RESID 6 (V): H 8.741 8.741 8.386 0.355 RESID 7 (F): N 118.968 118.968 122.530 -3.562 RESID 7 (F): HA 5.895 5.895 5.063 0.832 RESID 7 (F): CA 55.688 55.688 55.040 0.648 RESID 7 (F): CB 43.043 43.043 41.613 1.430 RESID 7 (F): H 8.954 8.954 8.329 0.625 RESID 8 (F): N 116.774 116.774 120.240 -3.466 RESID 8 (F): HA 5.317 5.317 4.756 0.561 RESID 8 (F): CA 53.423 53.423 57.320 -3.897 RESID 8 (F): CB 42.870 42.870 41.391 1.479 RESID 8 (F): H 9.540 9.540 8.487 1.053 RESID 9 (D): N 123.959 123.959 124.598 -0.639 RESID 9 (D): HA 5.533 5.533 4.609 0.924 RESID 9 (D): CA 54.765 54.765 55.806 -1.041 RESID 9 (D): CB 41.313 41.313 41.761 -0.449 RESID 9 (D): H 9.266 9.266 9.024 0.242 RESID 10 (I): N 124.122 124.122 125.034 -0.912 RESID 10 (I): HA 5.172 5.172 4.527 0.645 RESID 10 (I): CA 58.159 58.159 60.146 -1.987 RESID 10 (I): CB 37.703 37.703 37.701 0.002 RESID 10 (I): H 9.030 9.030 7.882 1.148 RESID 11 (A): N 132.244 132.244 130.318 1.926 RESID 11 (A): HA 5.165 5.165 4.936 0.229 RESID 11 (A): CA 50.664 50.664 50.113 0.551 RESID 11 (A): CB 52.561 52.561 23.277 29.284 RESID 11 (A): H 9.603 9.603 9.149 0.454 RESID 12 (V): N 118.199 118.199 119.725 -1.526 RESID 12 (V): HA 4.511 4.511 4.665 -0.154 RESID 12 (V): CA 60.426 60.426 60.677 -0.251 RESID 12 (V): CB 33.181 33.181 32.688 0.493 RESID 12 (V): H 8.943 8.943 8.676 0.267 RESID 13 (D): N 130.748 130.748 128.374 2.374 RESID 13 (D): HA 4.320 4.320 4.270 0.050 RESID 13 (D): CA 55.826 55.826 55.713 0.113 RESID 13 (D): CB 39.835 39.835 40.325 -0.490 RESID 13 (D): H 9.846 9.846 9.118 0.728 RESID 14 (G): N 101.493 101.493 104.058 -2.565 RESID 14 (G): CA 45.082 45.082 44.920 0.162 RESID 14 (G): H 8.558 8.558 8.632 -0.074 RESID 15 (E): N 123.014 123.014 123.920 -0.906 RESID 15 (E): HA 4.836 4.836 4.667 0.169 RESID 15 (E): CA 52.753 52.753 52.886 -0.133 RESID 15 (E): CB 30.236 30.236 30.149 0.087 RESID 15 (E): H 8.046 8.046 7.644 0.402 RESID 16 (P): HA 4.176 4.176 4.548 -0.372 RESID 16 (P): CA 64.546 64.546 62.986 1.560 RESID 16 (P): CB 62.111 62.111 32.344 29.767 RESID 17 (L): N 125.784 125.784 123.876 1.908 RESID 17 (L): HA 4.687 4.687 4.089 0.598 RESID 17 (L): CA 55.348 55.348 56.683 -1.335 RESID 17 (L): CB 44.157 44.157 42.489 1.668 RESID 17 (L): H 9.189 9.189 8.728 0.461 RESID 18 (G): N 102.200 102.200 103.782 -1.582 RESID 18 (G): CA 44.969 44.969 44.629 0.340 RESID 18 (G): H 7.256 7.256 7.467 -0.211 RESID 19 (R): N 120.995 120.995 123.187 -2.192 RESID 19 (R): HA 5.622 5.622 4.693 0.929 RESID 19 (R): CA 55.015 55.015 55.100 -0.085 RESID 19 (R): CB 33.340 33.340 32.900 0.440 RESID 19 (R): H 8.320 8.320 8.372 -0.052 RESID 20 (V): N 126.616 126.616 124.450 2.166 RESID 20 (V): HA 4.603 4.603 4.696 -0.093 RESID 20 (V): CA 59.941 59.941 61.631 -1.690 RESID 20 (V): CB 34.883 34.883 33.339 1.544 RESID 20 (V): H 9.364 9.364 8.639 0.725 RESID 21 (S): N 120.061 120.061 120.401 -0.340 RESID 21 (S): HA 5.515 5.515 5.301 0.214 RESID 21 (S): CA 55.317 55.317 55.766 -0.449 RESID 21 (S): CB 36.773 36.773 65.597 -28.824 RESID 21 (S): H 8.768 8.768 7.775 0.993 RESID 22 (F): N 118.878 118.878 117.605 1.273 RESID 22 (F): HA 5.237 5.237 5.207 0.030 RESID 22 (F): CA 55.688 55.688 57.033 -1.345 RESID 22 (F): CB 42.574 42.574 43.195 -0.621 RESID 22 (F): H 9.508 9.508 9.171 0.337 RESID 23 (E): N 122.926 122.926 123.906 -0.980 RESID 23 (E): HA 4.749 4.749 4.635 0.114 RESID 23 (E): CA 54.949 54.949 54.882 0.067 RESID 23 (E): CB 31.629 31.629 30.318 1.311 RESID 23 (E): H 8.740 8.740 9.047 -0.307 RESID 24 (L): N 122.262 122.262 127.793 -5.531 RESID 24 (L): HA 4.697 4.697 4.586 0.111 RESID 24 (L): CA 51.551 51.551 54.742 -3.191 RESID 24 (L): CB 43.120 43.120 42.674 0.446 RESID 24 (L): H 8.185 8.185 7.991 0.194 RESID 25 (F): N 124.423 124.423 123.918 0.505 RESID 25 (F): HA 5.108 5.108 4.583 0.525 RESID 25 (F): CA 54.290 54.290 57.245 -2.955 RESID 25 (F): CB 35.961 35.961 36.535 -0.575 RESID 25 (F): H 8.815 8.815 9.455 -0.640 RESID 26 (A): N 128.683 128.683 125.282 3.401 RESID 26 (A): HA 3.771 3.771 4.332 -0.561 RESID 26 (A): CA 54.286 54.286 54.440 -0.154 RESID 26 (A): CB 18.625 18.625 18.371 0.254 RESID 26 (A): H 8.433 8.433 8.115 0.318 RESID 27 (D): N 114.069 114.069 118.976 -4.907 RESID 27 (D): HA 4.243 4.243 4.530 -0.287 RESID 27 (D): CA 55.328 55.328 56.635 -1.307 RESID 27 (D): CB 38.855 38.855 41.020 -2.165 RESID 27 (D): H 9.052 9.052 8.272 0.780 RESID 28 (K): N 117.763 117.763 117.084 0.679 RESID 28 (K): HA 4.571 4.571 4.468 0.103 RESID 28 (K): CA 56.232 56.232 57.072 -0.840 RESID 28 (K): CB 35.922 35.922 34.267 1.655 RESID 28 (K): H 7.545 7.545 7.938 -0.393 RESID 29 (V): N 114.212 114.212 114.276 -0.064 RESID 29 (V): HA 4.451 4.451 4.745 -0.294 RESID 29 (V): CA 58.089 58.089 58.500 -0.411 RESID 29 (V): CB 31.745 31.745 30.785 0.960 RESID 29 (V): H 8.368 8.368 8.274 0.094 RESID 30 (P): HA 4.395 4.395 4.407 -0.012 RESID 30 (P): CA 66.083 66.083 65.948 0.135 RESID 30 (P): CB 31.304 31.304 32.121 -0.817 RESID 31 (K): N 123.500 123.500 117.762 5.738 RESID 31 (K): HA 4.007 4.007 4.094 -0.087 RESID 31 (K): CA 60.356 60.356 58.618 1.738 RESID 31 (K): CB 32.279 32.279 31.532 0.747 RESID 31 (K): H 10.663 10.663 8.339 2.324 RESID 32 (T): N 123.707 123.707 113.332 10.375 RESID 32 (T): HA 3.988 3.988 3.941 0.047 RESID 32 (T): CA 37.678 37.678 65.728 -28.049 RESID 32 (T): CB 38.883 38.883 68.634 -29.751 RESID 32 (T): H 10.283 10.283 7.649 2.634 RESID 33 (A): N 125.366 125.366 124.705 0.661 RESID 33 (A): HA 4.037 4.037 4.437 -0.400 RESID 33 (A): CA 55.867 55.867 55.328 0.539 RESID 33 (A): CB 18.235 18.235 18.461 -0.226 RESID 33 (A): H 9.281 9.281 8.419 0.862 RESID 34 (E): N 117.040 117.040 118.038 -0.998 RESID 34 (E): HA 4.509 4.509 3.962 0.547 RESID 34 (E): CA 57.886 57.886 59.721 -1.835 RESID 34 (E): CB 57.903 57.903 29.462 28.441 RESID 34 (E): H 8.027 8.027 8.586 -0.559 RESID 35 (N): N 115.398 115.398 118.327 -2.929 RESID 35 (N): HA 4.054 4.054 4.413 -0.359 RESID 35 (N): CA 56.631 56.631 56.369 0.262 RESID 35 (N): CB 39.465 39.465 38.273 1.192 RESID 35 (N): H 7.139 7.139 7.378 -0.239 RESID 36 (F): N 117.607 117.607 120.754 -3.147 RESID 36 (F): HA 4.109 4.109 4.269 -0.160 RESID 36 (F): CA 61.391 61.391 60.605 0.786 RESID 36 (F): CB 40.013 40.013 39.182 0.831 RESID 36 (F): H 7.012 7.012 7.626 -0.614 RESID 37 (R): N 120.804 120.804 119.955 0.849 RESID 37 (R): HA 3.632 3.632 3.945 -0.313 RESID 37 (R): CA 60.381 60.381 59.680 0.701 RESID 37 (R): CB 29.860 29.860 30.270 -0.410 RESID 37 (R): H 8.935 8.935 8.862 0.073 RESID 38 (A): N 118.869 118.869 122.303 -3.434 RESID 38 (A): HA 4.069 4.069 4.121 -0.052 RESID 38 (A): CA 54.340 54.340 55.196 -0.856 RESID 38 (A): CB 18.235 18.235 18.384 -0.149 RESID 38 (A): H 8.687 8.687 8.294 0.393 RESID 39 (L): N 120.488 120.488 118.143 2.345 RESID 39 (L): HA 3.744 3.744 4.004 -0.260 RESID 39 (L): CA 57.115 57.115 57.140 -0.025 RESID 39 (L): CB 41.026 41.026 42.174 -1.148 RESID 39 (L): H 8.173 8.173 7.763 0.410 RESID 40 (S): N 118.952 118.952 114.828 4.124 RESID 40 (S): HA 4.444 4.444 3.846 0.598 RESID 40 (S): CA 62.334 62.334 61.909 0.425 RESID 40 (S): CB 62.884 62.884 62.942 -0.058 RESID 40 (S): H 7.900 7.900 8.309 -0.408 RESID 41 (T): N 108.208 108.208 111.706 -3.498 RESID 41 (T): HA 4.288 4.288 4.066 0.222 RESID 41 (T): CA 62.810 62.810 64.096 -1.286 RESID 41 (T): CB 69.221 69.221 69.405 -0.184 RESID 41 (T): H 7.974 7.974 8.109 -0.135 RESID 42 (G): N 108.122 108.122 109.111 -0.989 RESID 42 (G): CA 45.757 45.757 45.031 0.726 RESID 42 (G): H 7.582 7.582 7.835 -0.253 RESID 43 (E): N 118.454 118.454 121.947 -3.493 RESID 43 (E): HA 4.120 4.120 3.903 0.217 RESID 43 (E): CA 58.357 58.357 58.463 -0.106 RESID 43 (E): CB 29.942 29.942 29.129 0.813 RESID 43 (E): H 8.009 8.009 7.837 0.172 RESID 44 (K): N 118.055 118.055 119.168 -1.113 RESID 44 (K): HA 4.281 4.281 3.982 0.299 RESID 44 (K): CA 54.120 54.120 57.565 -3.445 RESID 44 (K): CB 30.296 30.296 32.635 -2.339 RESID 44 (K): H 9.102 9.102 7.575 1.527 RESID 45 (G): N 105.305 105.305 105.277 0.028 RESID 45 (G): CA 44.531 44.531 45.100 -0.570 RESID 45 (G): H 7.939 7.939 8.217 -0.278 RESID 46 (F): N 113.461 113.461 116.163 -2.702 RESID 46 (F): HA 4.624 4.624 4.985 -0.361 RESID 46 (F): CA 53.881 53.881 55.622 -1.741 RESID 46 (F): CB 39.468 39.468 39.191 0.278 RESID 46 (F): H 6.413 6.413 7.580 -1.167 RESID 47 (G): N 104.416 104.416 106.706 -2.290 RESID 47 (G): CA 45.458 45.458 45.079 0.379 RESID 47 (G): H 7.686 7.686 8.475 -0.789 RESID 48 (Y): N 113.530 113.530 120.568 -7.038 RESID 48 (Y): HA 4.208 4.208 4.745 -0.537 RESID 48 (Y): CA 57.039 57.039 57.474 -0.435 RESID 48 (Y): CB 38.419 38.419 39.618 -1.199 RESID 48 (Y): H 6.887 6.887 8.070 -1.183 RESID 49 (K): N 124.631 124.631 121.209 3.422 RESID 49 (K): HA 3.595 3.595 4.101 -0.506 RESID 49 (K): CA 60.882 60.882 57.083 3.799 RESID 49 (K): CB 31.168 31.168 32.186 -1.018 RESID 49 (K): H 8.474 8.474 7.948 0.526 RESID 50 (G): N 117.591 117.591 114.023 3.568 RESID 50 (G): CA 45.041 45.041 45.372 -0.331 RESID 50 (G): H 9.482 9.482 8.974 0.508 RESID 51 (S): N 116.156 116.156 114.614 1.542 RESID 51 (S): HA 4.658 4.658 4.821 -0.163 RESID 51 (S): CA 58.682 58.682 59.834 -1.152 RESID 51 (S): CB 64.607 64.607 64.436 0.171 RESID 51 (S): H 8.397 8.397 8.098 0.299 RESID 52 (C): N 114.800 114.800 118.320 -3.520 RESID 52 (C): HA 5.895 5.895 5.089 0.806 RESID 52 (C): CA 55.965 55.965 57.176 -1.211 RESID 52 (C): CB 31.719 31.719 30.390 1.329 RESID 52 (C): H 9.858 9.858 8.487 1.371 RESID 53 (F): N 122.839 122.839 122.462 0.377 RESID 53 (F): HA 4.853 4.853 5.135 -0.282 RESID 53 (F): CA 58.083 58.083 57.022 1.061 RESID 53 (F): CB 38.728 38.728 39.810 -1.082 RESID 53 (F): H 8.702 8.702 8.489 0.213 RESID 54 (H): N 119.944 119.944 118.525 1.419 RESID 54 (H): HA 4.706 4.706 4.939 -0.233 RESID 54 (H): CA 56.985 56.985 54.928 2.057 RESID 54 (H): CB 31.344 31.344 30.667 0.677 RESID 54 (H): H 7.623 7.623 8.593 -0.970 RESID 55 (R): N 122.758 122.758 120.370 2.388 RESID 55 (R): HA 5.099 5.099 4.475 0.624 RESID 55 (R): CA 54.703 54.703 56.401 -1.698 RESID 55 (R): CB 33.771 33.771 30.946 2.825 RESID 55 (R): H 7.031 7.031 8.119 -1.088 RESID 56 (I): N 126.170 126.170 124.103 2.067 RESID 56 (I): HA 4.589 4.589 4.407 0.182 RESID 56 (I): CA 61.451 61.451 60.749 0.702 RESID 56 (I): CB 41.632 41.632 41.065 0.567 RESID 56 (I): H 9.166 9.166 8.396 0.770 RESID 57 (I): N 127.731 127.731 127.504 0.227 RESID 57 (I): HA 5.197 5.197 4.586 0.611 RESID 57 (I): CA 57.614 57.614 57.978 -0.364 RESID 57 (I): CB 40.015 40.015 39.166 0.848 RESID 57 (I): H 8.718 8.718 8.340 0.378 RESID 58 (P): HA 4.324 4.324 4.459 -0.135 RESID 58 (P): CA 62.949 62.949 63.188 -0.239 RESID 58 (P): CB 31.911 31.911 30.449 1.462 RESID 59 (G): N 113.877 113.877 111.638 2.239 RESID 59 (G): CA 45.178 45.178 45.589 -0.411 RESID 59 (G): H 9.679 9.679 8.347 1.332 RESID 60 (F): N 118.955 118.955 122.922 -3.967 RESID 60 (F): HA 5.093 5.093 4.878 0.215 RESID 60 (F): CA 56.745 56.745 58.345 -1.600 RESID 60 (F): CB 39.693 39.693 42.784 -3.091 RESID 60 (F): H 8.095 8.095 7.969 0.126 RESID 61 (M): N 110.963 110.963 111.361 -0.398 RESID 61 (M): HA 5.311 5.311 4.816 0.495 RESID 61 (M): CA 54.802 54.802 55.380 -0.578 RESID 61 (M): CB 34.892 34.892 33.463 1.429 RESID 61 (M): H 8.088 8.088 7.849 0.239 RESID 62 (C): N 114.627 114.627 119.388 -4.761 RESID 62 (C): HA 4.873 4.873 4.874 -0.001 RESID 62 (C): CA 57.335 57.335 56.894 0.441 RESID 62 (C): CB 60.060 60.060 29.545 30.515 RESID 62 (C): H 8.474 8.474 8.448 0.026 RESID 63 (Q): N 126.463 126.463 117.944 8.519 RESID 63 (Q): HA 5.376 5.376 4.696 0.680 RESID 63 (Q): CA 54.524 54.524 55.453 -0.929 RESID 63 (Q): CB 30.400 30.400 33.062 -2.662 RESID 63 (Q): H 9.651 9.651 8.286 1.365 RESID 64 (G): N 110.531 110.531 109.195 1.336 RESID 64 (G): CA 44.400 44.400 45.174 -0.774 RESID 64 (G): H 7.352 7.352 8.403 -1.051 RESID 65 (G): N 105.572 105.572 107.944 -2.372 RESID 65 (G): CA 46.425 46.425 44.110 2.315 RESID 65 (G): H 9.292 9.292 7.556 1.736 RESID 66 (D): N 123.656 123.656 122.603 1.053 RESID 66 (D): HA 4.290 4.290 4.463 -0.173 RESID 66 (D): CA 51.505 51.505 55.614 -4.109 RESID 66 (D): CB 38.702 38.702 41.866 -3.164 RESID 66 (D): H 9.910 9.910 7.937 1.973 RESID 67 (F): N 115.914 115.914 116.370 -0.456 RESID 67 (F): HA 4.597 4.597 4.899 -0.302 RESID 67 (F): CA 55.784 55.784 56.959 -1.175 RESID 67 (F): CB 39.357 39.357 40.634 -1.277 RESID 67 (F): H 6.624 6.624 7.957 -1.333 RESID 68 (T): N 108.853 108.853 113.666 -4.813 RESID 68 (T): HA 4.638 4.638 4.473 0.165 RESID 68 (T): CA 61.621 61.621 62.357 -0.736 RESID 68 (T): CB 68.789 68.789 69.598 -0.809 RESID 68 (T): H 7.320 7.320 8.707 -1.387 RESID 69 (R): N 121.780 121.780 120.875 0.905 RESID 69 (R): HA 4.362 4.362 3.818 0.544 RESID 69 (R): CA 55.028 55.028 56.815 -1.787 RESID 69 (R): CB 61.533 61.533 28.035 33.498 RESID 69 (R): H 8.655 8.655 8.597 0.058 RESID 70 (H): N 112.009 112.009 110.749 1.260 RESID 70 (H): HA 4.398 4.398 4.300 0.098 RESID 70 (H): CA 57.135 57.135 56.908 0.227 RESID 70 (H): CB 58.434 58.434 27.800 30.634 RESID 70 (H): H 6.838 6.838 8.636 -1.798 RESID 71 (N): N 112.340 112.340 116.302 -3.962 RESID 71 (N): HA 4.595 4.595 4.881 -0.286 RESID 71 (N): CA 52.160 52.160 54.005 -1.845 RESID 71 (N): CB 38.707 38.707 40.175 -1.468 RESID 71 (N): H 7.519 7.519 8.501 -0.982 RESID 72 (G): N 110.239 110.239 108.934 1.305 RESID 72 (G): CA 44.573 44.573 45.637 -1.064 RESID 72 (G): H 9.619 9.619 8.132 1.487 RESID 73 (T): N 111.802 111.802 114.507 -2.705 RESID 73 (T): HA 4.487 4.487 4.627 -0.140 RESID 73 (T): CA 62.070 62.070 61.783 0.287 RESID 73 (T): CB 40.762 40.762 69.338 -28.576 RESID 73 (T): H 7.930 7.930 7.525 0.405 RESID 74 (G): N 113.668 113.668 108.988 4.680 RESID 74 (G): CA 44.908 44.908 45.848 -0.940 RESID 74 (G): H 8.669 8.669 8.112 0.557 RESID 75 (G): N 108.813 108.813 109.114 -0.301 RESID 75 (G): CA 43.037 43.037 44.103 -1.066 RESID 75 (G): H 8.066 8.066 7.914 0.152 RESID 76 (K): N 115.526 115.526 120.149 -4.623 RESID 76 (K): HA 4.585 4.585 4.402 0.183 RESID 76 (K): CA 55.707 55.707 55.459 0.249 RESID 76 (K): CB 34.515 34.515 33.888 0.627 RESID 76 (K): H 6.981 6.981 7.937 -0.956 RESID 77 (S): N 114.105 114.105 118.115 -4.010 RESID 77 (S): HA 5.185 5.185 4.682 0.503 RESID 77 (S): CA 56.816 56.816 56.649 0.167 RESID 77 (S): CB 38.963 38.963 61.685 -22.722 RESID 78 (I): N 110.963 110.963 116.550 -5.587 RESID 78 (I): HA 4.170 4.170 3.687 0.483 RESID 78 (I): CA 63.517 63.517 62.580 0.937 RESID 78 (I): CB 37.308 37.308 35.987 1.321 RESID 78 (I): H 8.557 8.557 7.904 0.653 RESID 79 (Y): N 120.472 120.472 116.238 4.234 RESID 79 (Y): HA 4.667 4.667 4.703 -0.036 RESID 79 (Y): CA 56.147 56.147 58.202 -2.055 RESID 79 (Y): CB 38.725 38.725 39.836 -1.111 RESID 79 (Y): H 8.007 8.007 7.612 0.395 RESID 80 (G): N 106.402 106.402 106.490 -0.088 RESID 80 (G): CA 43.748 43.748 44.068 -0.320 RESID 80 (G): H 7.115 7.115 7.706 -0.591 RESID 81 (E): N 122.838 122.838 118.875 3.963 RESID 81 (E): HA 3.946 3.946 4.027 -0.081 RESID 81 (E): CA 60.138 60.138 58.659 1.479 RESID 81 (E): CB 30.108 30.108 29.913 0.195 RESID 81 (E): H 8.878 8.878 8.701 0.177 RESID 82 (K): HA 5.525 5.525 4.475 1.050 RESID 82 (K): CA 53.775 53.775 55.886 -2.111 RESID 82 (K): CB 36.311 36.311 33.373 2.938 RESID 82 (K): H 7.799 7.799 7.607 0.192 RESID 83 (F): N 116.432 116.432 114.403 2.029 RESID 83 (F): HA 4.945 4.945 4.845 0.100 RESID 83 (F): CA 55.737 55.737 56.100 -0.363 RESID 83 (F): CB 41.294 41.294 41.269 0.025 RESID 83 (F): H 9.147 9.147 8.295 0.852 RESID 84 (E): N 119.352 119.352 119.655 -0.303 RESID 84 (E): HA 3.802 3.802 4.072 -0.270 RESID 84 (E): CA 56.197 56.197 55.389 0.807 RESID 84 (E): CB 29.105 29.105 30.849 -1.744 RESID 84 (E): H 9.252 9.252 8.388 0.864 RESID 85 (D): N 118.583 118.583 121.188 -2.605 RESID 85 (D): HA 4.226 4.226 4.555 -0.329 RESID 85 (D): CA 53.974 53.974 55.063 -1.089 RESID 85 (D): CB 40.785 40.785 41.698 -0.913 RESID 85 (D): H 8.593 8.593 8.451 0.142 RESID 86 (E): N 131.488 131.488 126.736 4.752 RESID 86 (E): HA 3.795 3.795 4.184 -0.389 RESID 86 (E): CA 60.273 60.273 58.343 1.930 RESID 86 (E): CB 31.639 31.639 30.751 0.888 RESID 86 (E): H 9.461 9.461 8.831 0.630 RESID 87 (N): N 106.549 106.549 112.360 -5.811 RESID 87 (N): HA 4.130 4.130 3.941 0.189 RESID 87 (N): CA 52.589 52.589 51.715 0.874 RESID 87 (N): CB 39.349 39.349 39.987 -0.638 RESID 87 (N): H 7.044 7.044 7.666 -0.622 RESID 88 (F): N 112.731 112.731 114.048 -1.317 RESID 88 (F): HA 5.927 5.927 4.882 1.045 RESID 88 (F): CA 55.688 55.688 55.944 -0.256 RESID 88 (F): CB 38.820 38.820 38.525 0.295 RESID 88 (F): H 8.319 8.319 8.063 0.256 RESID 89 (I): N 119.556 119.556 120.228 -0.672 RESID 89 (I): HA 3.652 3.652 3.843 -0.191 RESID 89 (I): CA 64.887 64.887 63.867 1.020 RESID 89 (I): CB 38.939 38.939 37.764 1.175 RESID 89 (I): H 8.302 8.302 7.841 0.461 RESID 90 (L): N 116.951 116.951 120.718 -3.767 RESID 90 (L): HA 4.456 4.456 4.339 0.117 RESID 90 (L): CA 54.185 54.185 53.365 0.820 RESID 90 (L): CB 41.910 41.910 40.927 0.983 RESID 90 (L): H 7.746 7.746 7.815 -0.069 RESID 91 (K): N 118.722 118.722 121.511 -2.789 RESID 91 (K): HA 4.628 4.628 4.252 0.376 RESID 91 (K): CA 54.315 54.315 55.460 -1.145 RESID 91 (K): CB 34.550 34.550 33.494 1.056 RESID 91 (K): H 8.057 8.057 8.100 -0.043 RESID 92 (H): N 122.221 122.221 121.741 0.480 RESID 92 (H): HA 4.342 4.342 4.216 0.126 RESID 92 (H): CA 56.756 56.756 57.023 -0.267 RESID 92 (H): CB 25.895 25.895 28.822 -2.927 RESID 92 (H): H 10.706 10.706 8.390 2.316 RESID 93 (T): N 110.178 110.178 114.232 -4.054 RESID 93 (T): HA 4.004 4.004 4.433 -0.429 RESID 93 (T): CA 63.018 63.018 60.567 2.451 RESID 93 (T): CB 69.341 69.341 68.932 0.409 RESID 93 (T): H 7.261 7.261 7.954 -0.693 RESID 94 (G): N 106.990 106.990 109.080 -2.090 RESID 94 (G): CA 45.454 45.454 44.330 1.124 RESID 94 (G): H 7.489 7.489 7.253 0.236 RESID 95 (P): HA 3.804 3.804 4.296 -0.492 RESID 95 (P): CA 62.539 62.539 62.769 -0.230 RESID 95 (P): CB 61.952 61.952 32.335 29.617 RESID 96 (G): N 109.908 109.908 107.900 2.008 RESID 96 (G): CA 44.829 44.829 45.919 -1.090 RESID 96 (G): H 9.271 9.271 8.671 0.600 RESID 97 (I): N 121.176 121.176 120.407 0.769 RESID 97 (I): HA 4.115 4.115 4.379 -0.264 RESID 97 (I): CA 59.311 59.311 59.595 -0.284 RESID 97 (I): CB 37.758 37.758 38.409 -0.651 RESID 97 (I): H 6.765 6.765 7.350 -0.585 RESID 98 (L): N 128.477 128.477 127.611 0.866 RESID 98 (L): HA 4.998 4.998 4.709 0.289 RESID 98 (L): CA 53.233 53.233 53.969 -0.736 RESID 98 (L): CB 43.625 43.625 44.641 -1.016 RESID 98 (L): H 7.872 7.872 8.497 -0.625 RESID 99 (S): N 118.325 118.325 117.269 1.056 RESID 99 (S): HA 5.316 5.316 5.129 0.187 RESID 99 (S): CA 54.909 54.909 57.049 -2.140 RESID 99 (S): CB 65.380 65.380 66.284 -0.904 RESID 99 (S): H 8.285 8.285 8.683 -0.398 RESID 100 (M): N 122.826 122.826 122.687 0.139 RESID 100 (M): HA 5.259 5.259 4.244 1.015 RESID 100 (M): CA 53.800 53.800 55.288 -1.488 RESID 100 (M): CB 30.960 30.960 31.565 -0.605 RESID 100 (M): H 8.544 8.544 8.811 -0.267 RESID 101 (A): N 125.971 125.971 127.433 -1.462 RESID 101 (A): HA 4.276 4.276 2.970 1.306 RESID 101 (A): CA 51.498 51.498 51.671 -0.173 RESID 101 (A): CB 19.403 19.403 16.956 2.447 RESID 101 (A): H 7.999 7.999 7.810 0.189 RESID 102 (N): N 113.207 113.207 120.188 -6.981 RESID 102 (N): HA 4.576 4.576 4.670 -0.094 RESID 102 (N): CA 53.841 53.841 51.727 2.114 RESID 102 (N): CB 40.379 40.379 40.907 -0.527 RESID 102 (N): H 8.097 8.097 7.453 0.644 RESID 103 (A): N 123.056 123.056 120.517 2.539 RESID 103 (A): HA 4.785 4.785 4.136 0.649 RESID 103 (A): CA 50.154 50.154 53.736 -3.582 RESID 103 (A): CB 19.029 19.029 18.768 0.261 RESID 103 (A): H 8.787 8.787 8.779 0.008 RESID 104 (G): N 108.942 108.942 105.607 3.335 RESID 104 (G): CA 43.409 43.409 45.005 -1.596 RESID 104 (G): H 8.111 8.111 8.375 -0.264 RESID 105 (P): HA 4.327 4.327 4.359 -0.032 RESID 105 (P): CA 63.883 63.883 63.050 0.833 RESID 105 (P): CB 31.902 31.902 29.808 2.094 RESID 106 (N): N 118.866 118.866 121.442 -2.576 RESID 106 (N): HA 3.997 3.997 4.251 -0.254 RESID 106 (N): CA 54.103 54.103 54.368 -0.265 RESID 106 (N): CB 36.992 36.992 37.297 -0.305 RESID 106 (N): H 8.866 8.866 8.061 0.805 RESID 107 (T): N 109.971 109.971 106.386 3.585 RESID 107 (T): HA 4.434 4.434 3.802 0.632 RESID 107 (T): CA 60.040 60.040 63.494 -3.454 RESID 107 (T): CB 39.196 39.196 67.758 -28.562 RESID 107 (T): H 10.165 10.165 8.373 1.792 RESID 108 (N): N 120.251 120.251 118.143 2.108 RESID 108 (N): HA 4.215 4.215 4.269 -0.054 RESID 108 (N): CA 55.448 55.448 56.017 -0.569 RESID 108 (N): CB 39.600 39.600 38.262 1.338 RESID 108 (N): H 7.349 7.349 7.343 0.006 RESID 109 (G): N 110.632 110.632 107.113 3.519 RESID 109 (G): CA 46.039 46.039 46.111 -0.072 RESID 109 (G): H 9.188 9.188 8.313 0.875 RESID 110 (S): N 116.806 116.806 115.985 0.821 RESID 110 (S): HA 4.698 4.698 4.447 0.251 RESID 110 (S): CA 57.454 57.454 57.948 -0.494 RESID 110 (S): CB 65.964 65.964 63.203 2.761 RESID 110 (S): H 8.738 8.738 8.385 0.353 RESID 111 (Q): N 124.263 124.263 121.013 3.250 RESID 111 (Q): HA 5.168 5.168 4.310 0.858 RESID 111 (Q): CA 57.494 57.494 56.499 0.995 RESID 111 (Q): CB 31.632 31.632 30.530 1.102 RESID 111 (Q): H 8.388 8.388 8.427 -0.039 RESID 112 (F): N 117.560 117.560 116.347 1.213 RESID 112 (F): HA 5.714 5.714 3.905 1.809 RESID 112 (F): CA 55.447 55.447 58.458 -3.011 RESID 112 (F): CB 43.000 43.000 38.251 4.749 RESID 112 (F): H 8.058 8.058 7.849 0.209 RESID 113 (F): N 116.199 116.199 119.774 -3.575 RESID 113 (F): HA 5.670 5.670 4.108 1.562 RESID 113 (F): CA 54.437 54.437 54.288 0.149 RESID 113 (F): CB 42.617 42.617 38.952 3.665 RESID 113 (F): H 9.795 9.795 7.778 2.017 RESID 114 (I): N 118.391 118.391 122.407 -4.016 RESID 114 (I): HA 4.794 4.794 3.755 1.039 RESID 114 (I): CA 60.060 60.060 62.502 -2.442 RESID 114 (I): CB 40.162 40.162 37.500 2.662 RESID 114 (I): H 9.098 9.098 7.004 2.094 RESID 115 (C): N 125.271 125.271 128.090 -2.819 RESID 115 (C): HA 4.752 4.752 4.387 0.365 RESID 115 (C): CA 60.672 60.672 58.817 1.855 RESID 115 (C): CB 58.569 58.569 27.549 31.020 RESID 115 (C): H 9.597 9.597 8.227 1.370 RESID 116 (T): N 115.478 115.478 115.294 0.184 RESID 116 (T): HA 4.324 4.324 4.286 0.038 RESID 116 (T): CA 60.720 60.720 62.109 -1.389 RESID 116 (T): CB 66.502 66.502 68.616 -2.114 RESID 116 (T): H 8.947 8.947 8.202 0.745 RESID 117 (A): N 121.996 121.996 121.944 0.052 RESID 117 (A): HA 4.358 4.358 4.333 0.025 RESID 117 (A): CA 50.511 50.511 51.587 -1.076 RESID 117 (A): CB 22.608 22.608 21.185 1.423 RESID 117 (A): H 7.602 7.602 7.251 0.351 RESID 118 (K): N 119.550 119.550 122.217 -2.667 RESID 118 (K): HA 3.779 3.779 4.016 -0.237 RESID 118 (K): CA 57.664 57.664 56.945 0.719 RESID 118 (K): CB 32.499 32.499 30.827 1.672 RESID 118 (K): H 8.690 8.690 8.474 0.216 RESID 119 (T): N 118.759 118.759 118.514 0.245 RESID 119 (T): HA 3.623 3.623 1.756 1.867 RESID 119 (T): CA 57.088 57.088 59.544 -2.457 RESID 119 (T): H 7.328 7.328 7.970 -0.642 RESID 120 (E): N 124.407 124.407 124.070 0.337 RESID 120 (E): HA 4.120 4.120 3.977 0.143 RESID 120 (E): CA 59.072 59.072 58.551 0.520 RESID 120 (E): H 9.092 9.092 7.421 1.671 RESID 121 (W): N 117.495 117.495 118.655 -1.160 RESID 121 (W): HA 4.653 4.653 4.430 0.223 RESID 121 (W): CA 59.461 59.461 58.259 1.202 RESID 121 (W): CB 26.750 26.750 28.084 -1.335 RESID 121 (W): H 7.251 7.251 7.437 -0.186 RESID 122 (L): N 119.528 119.528 120.443 -0.915 RESID 122 (L): HA 4.251 4.251 3.963 0.288 RESID 122 (L): CA 54.500 54.500 56.482 -1.982 RESID 122 (L): CB 38.899 38.899 41.538 -2.639 RESID 122 (L): H 7.019 7.019 6.871 0.148 RESID 123 (D): N 121.832 121.832 117.422 4.410 RESID 123 (D): HA 5.165 5.165 4.278 0.887 RESID 123 (D): CA 55.856 55.856 55.131 0.725 RESID 123 (D): CB 39.372 39.372 39.291 0.081 RESID 123 (D): H 7.607 7.607 7.779 -0.172 RESID 124 (G): N 110.836 110.836 106.327 4.509 RESID 124 (G): CA 45.023 45.023 45.759 -0.736 RESID 124 (G): H 9.522 9.522 8.552 0.970 RESID 125 (K): N 115.016 115.016 116.872 -1.856 RESID 125 (K): HA 4.109 4.109 4.060 0.049 RESID 125 (K): CA 56.248 56.248 57.204 -0.956 RESID 125 (K): CB 35.389 35.389 32.689 2.700 RESID 125 (K): H 7.727 7.727 8.204 -0.477 RESID 126 (H): N 119.223 119.223 113.375 5.848 RESID 126 (H): HA 4.799 4.799 4.843 -0.044 RESID 126 (H): CA 54.559 54.559 54.599 -0.040 RESID 126 (H): H 7.571 7.571 7.559 0.012 RESID 127 (V): N 124.730 124.730 119.939 4.791 RESID 127 (V): HA 4.258 4.258 4.440 -0.182 RESID 127 (V): CA 63.647 63.647 61.367 2.280 RESID 127 (V): CB 33.416 33.416 34.074 -0.658 RESID 127 (V): H 8.474 8.474 8.764 -0.290 RESID 128 (V): N 132.814 132.814 127.805 5.009 RESID 128 (V): HA 4.150 4.150 4.411 -0.261 RESID 128 (V): CB 31.369 31.369 32.413 -1.044 RESID 128 (V): H 9.470 9.470 8.809 0.661 RESID 129 (F): N 117.478 117.478 121.710 -4.232 RESID 129 (F): HA 5.253 5.253 5.031 0.222 RESID 129 (F): CA 55.907 55.907 56.276 -0.369 RESID 129 (F): CB 42.456 42.456 40.030 2.426 RESID 129 (F): H 8.086 8.086 8.208 -0.122 RESID 130 (G): N 110.497 110.497 108.212 2.285 RESID 130 (G): CA 46.394 46.394 45.051 1.343 RESID 130 (G): H 7.297 7.297 7.436 -0.139 RESID 131 (K): N 115.059 115.059 118.421 -3.362 RESID 131 (K): HA 5.207 5.207 4.827 0.380 RESID 131 (K): CA 54.795 54.795 55.429 -0.634 RESID 131 (K): CB 35.852 35.852 35.656 0.196 RESID 131 (K): H 8.353 8.353 8.243 0.110 RESID 132 (V): N 123.802 123.802 125.992 -2.190 RESID 132 (V): HA 3.888 3.888 3.772 0.116 RESID 132 (V): CA 63.947 63.947 64.772 -0.825 RESID 132 (V): CB 32.547 32.547 30.374 2.173 RESID 132 (V): H 9.015 9.015 8.764 0.251 RESID 133 (K): N 131.324 131.324 127.894 3.430 RESID 133 (K): HA 4.424 4.424 4.131 0.293 RESID 133 (K): CA 56.659 56.659 57.304 -0.645 RESID 133 (K): CB 33.867 33.867 33.364 0.504 RESID 133 (K): H 9.469 9.469 8.751 0.718 RESID 134 (E): N 118.178 118.178 116.181 1.997 RESID 134 (E): HA 4.559 4.559 4.399 0.160 RESID 134 (E): CA 55.148 55.148 55.621 -0.473 RESID 134 (E): CB 32.736 32.736 32.361 0.375 RESID 134 (E): H 7.543 7.543 7.652 -0.109 RESID 135 (G): N 107.767 107.767 109.022 -1.255 RESID 135 (G): CA 45.867 45.867 45.443 0.424 RESID 135 (G): H 8.693 8.693 8.717 -0.024 RESID 136 (M): N 122.307 122.307 118.995 3.312 RESID 136 (M): HA 4.437 4.437 4.057 0.380 RESID 136 (M): CA 56.659 56.659 57.020 -0.361 RESID 136 (M): CB 30.025 30.025 31.722 -1.697 RESID 136 (M): H 8.790 8.790 8.528 0.262 RESID 137 (N): N 114.221 114.221 117.308 -3.087 RESID 137 (N): HA 4.450 4.450 4.437 0.013 RESID 137 (N): CA 55.926 55.926 55.747 0.179 RESID 137 (N): CB 35.817 35.817 37.471 -1.654 RESID 137 (N): H 8.849 8.849 8.523 0.326 RESID 138 (I): N 123.949 123.949 119.808 4.141 RESID 138 (I): HA 3.750 3.750 3.939 -0.189 RESID 138 (I): CA 61.331 61.331 63.038 -1.707 RESID 138 (I): CB 34.340 34.340 36.544 -2.204 RESID 138 (I): H 7.642 7.642 8.399 -0.757 RESID 139 (V): N 121.654 121.654 118.770 2.884 RESID 139 (V): HA 3.844 3.844 3.744 0.100 RESID 139 (V): CA 66.031 66.031 66.560 -0.529 RESID 139 (V): CB 30.976 30.976 30.962 0.014 RESID 139 (V): H 7.244 7.244 7.683 -0.439 RESID 140 (E): N 117.078 117.078 118.868 -1.790 RESID 140 (E): HA 4.043 4.043 4.189 -0.146 RESID 140 (E): CA 59.162 59.162 59.380 -0.218 RESID 140 (E): CB 29.419 29.419 29.395 0.024 RESID 140 (E): H 8.291 8.291 7.764 0.527 RESID 141 (A): N 120.813 120.813 122.297 -1.484 RESID 141 (A): HA 4.061 4.061 4.110 -0.049 RESID 141 (A): CA 54.729 54.729 55.060 -0.331 RESID 141 (A): CB 18.016 18.016 18.645 -0.629 RESID 141 (A): H 7.495 7.495 7.208 0.287 RESID 142 (M): N 117.301 117.301 117.306 -0.005 RESID 142 (M): HA 3.938 3.938 4.363 -0.425 RESID 142 (M): CA 59.610 59.610 59.165 0.445 RESID 142 (M): CB 33.678 33.678 32.500 1.178 RESID 142 (M): H 8.259 8.259 8.041 0.218 RESID 143 (E): N 116.052 116.052 118.868 -2.816 RESID 143 (E): HA 3.716 3.716 4.048 -0.332 RESID 143 (E): CA 59.182 59.182 59.609 -0.427 RESID 143 (E): CB 30.271 30.271 29.371 0.900 RESID 143 (E): H 7.832 7.832 8.024 -0.192 RESID 144 (R): N 114.357 114.357 119.352 -4.995 RESID 144 (R): HA 3.922 3.922 4.075 -0.153 RESID 144 (R): CA 57.542 57.542 57.734 -0.192 RESID 144 (R): CB 29.303 29.303 29.561 -0.258 RESID 144 (R): H 7.034 7.034 7.509 -0.475 RESID 145 (F): N 115.146 115.146 117.890 -2.744 RESID 145 (F): HA 4.793 4.793 4.751 0.042 RESID 145 (F): CA 57.614 57.614 57.177 0.437 RESID 145 (F): CB 38.913 38.913 38.752 0.161 RESID 145 (F): H 7.624 7.624 7.751 -0.127 RESID 146 (G): N 104.498 104.498 107.121 -2.623 RESID 146 (G): CA 44.149 44.149 43.807 0.342 RESID 146 (G): H 7.514 7.514 7.440 0.074 RESID 147 (S): N 109.815 109.815 116.658 -6.843 RESID 147 (S): HA 4.755 4.755 4.711 0.044 RESID 147 (S): CA 58.033 58.033 57.159 0.874 RESID 147 (S): H 8.190 8.190 8.092 0.098 RESID 148 (R): N 119.789 119.789 125.265 -5.476 RESID 148 (R): HA 4.167 4.167 4.239 -0.072 RESID 148 (R): CA 59.491 59.491 56.592 2.899 RESID 148 (R): CB 29.662 29.662 27.509 2.153 RESID 148 (R): H 8.795 8.795 8.873 -0.078 RESID 149 (N): N 111.378 111.378 117.168 -5.790 RESID 149 (N): HA 4.834 4.834 4.715 0.119 RESID 149 (N): CA 52.120 52.120 53.400 -1.280 RESID 149 (N): CB 38.241 38.241 40.057 -1.816 RESID 149 (N): H 7.841 7.841 8.654 -0.813 RESID 150 (G): N 109.893 109.893 110.023 -0.130 RESID 150 (G): CA 44.897 44.897 45.327 -0.430 RESID 150 (G): H 8.040 8.040 7.857 0.183 RESID 151 (K): N 119.608 119.608 123.290 -3.682 RESID 151 (K): HA 4.405 4.405 4.269 0.136 RESID 151 (K): CA 57.045 57.045 57.749 -0.704 RESID 151 (K): CB 32.269 32.269 33.050 -0.781 RESID 151 (K): H 7.525 7.525 8.366 -0.841 RESID 152 (T): N 116.317 116.317 109.266 7.051 RESID 152 (T): HA 5.532 5.532 4.890 0.642 RESID 152 (T): CA 59.953 59.953 59.603 0.350 RESID 152 (T): CB 71.108 71.108 71.899 -0.791 RESID 152 (T): H 8.823 8.823 8.212 0.611 RESID 153 (S): N 116.804 116.804 115.528 1.276 RESID 153 (S): HA 4.456 4.456 4.369 0.087 RESID 153 (S): CA 58.712 58.712 60.308 -1.596 RESID 153 (S): CB 63.477 63.477 63.412 0.065 RESID 153 (S): H 9.412 9.412 8.720 0.692 RESID 154 (K): N 119.068 119.068 122.039 -2.971 RESID 154 (K): HA 4.532 4.532 4.297 0.235 RESID 154 (K): CA 54.400 54.400 56.077 -1.677 RESID 154 (K): CB 38.406 38.406 33.509 4.897 RESID 154 (K): H 7.527 7.527 7.764 -0.237 RESID 155 (K): N 121.541 121.541 122.396 -0.855 RESID 155 (K): HA 4.313 4.313 4.597 -0.284 RESID 155 (K): CA 56.147 56.147 55.372 0.775 RESID 155 (K): CB 31.988 31.988 32.898 -0.909 RESID 155 (K): H 8.791 8.791 8.362 0.429 RESID 156 (I): N 133.980 133.980 130.921 3.059 RESID 156 (I): HA 5.093 5.093 5.111 -0.018 RESID 156 (I): CA 59.264 59.264 60.851 -1.587 RESID 156 (I): CB 36.840 36.840 37.927 -1.087 RESID 156 (I): H 9.606 9.606 8.609 0.997 RESID 157 (T): N 116.977 116.977 119.689 -2.712 RESID 157 (T): HA 5.274 5.274 4.965 0.309 RESID 157 (T): CA 59.475 59.475 59.886 -0.411 RESID 157 (T): CB 72.475 72.475 72.353 0.122 RESID 157 (T): H 9.233 9.233 8.215 1.018 RESID 158 (I): N 121.529 121.529 121.054 0.475 RESID 158 (I): HA 4.242 4.242 4.902 -0.660 RESID 158 (I): CA 60.868 60.868 60.663 0.205 RESID 158 (I): CB 36.790 36.790 38.447 -1.657 RESID 158 (I): H 8.580 8.580 8.618 -0.038 RESID 159 (A): N 132.313 132.313 131.842 0.471 RESID 159 (A): HA 4.124 4.124 4.232 -0.108 RESID 159 (A): CA 54.073 54.073 53.770 0.303 RESID 159 (A): CB 19.013 19.013 19.620 -0.607 RESID 159 (A): H 8.873 8.873 8.915 -0.042 RESID 160 (D): N 111.257 111.257 116.983 -5.726 RESID 160 (D): HA 4.890 4.890 4.799 0.091 RESID 160 (D): CA 52.639 52.639 53.391 -0.752 RESID 160 (D): CB 43.587 43.587 43.798 -0.211 RESID 160 (D): H 8.066 8.066 7.888 0.178 RESID 161 (C): N 115.837 115.837 117.442 -1.605 RESID 161 (C): HA 4.544 4.544 3.414 1.130 RESID 161 (C): CA 55.148 55.148 56.231 -1.083 RESID 161 (C): CB 31.137 31.137 31.128 0.009 RESID 161 (C): H 8.591 8.591 8.182 0.409 RESID 162 (G): N 103.888 103.888 108.095 -4.207 RESID 162 (G): CA 45.349 45.349 45.152 0.197 RESID 162 (G): H 6.844 6.844 6.887 -0.043 RESID 163 (Q): N 120.718 120.718 120.630 0.088 RESID 163 (Q): HA 5.069 5.069 4.613 0.456 RESID 163 (Q): CA 54.809 54.809 56.876 -2.067 RESID 163 (Q): CB 30.590 30.590 29.395 1.195 RESID 163 (Q): H 9.066 9.066 8.471 0.595 RESID 164 (L): N 125.816 125.816 126.431 -0.615 RESID 164 (L): HA 4.607 4.607 4.450 0.157 RESID 164 (L): CA 54.739 54.739 55.997 -1.258 RESID 164 (L): CB 43.362 43.362 42.056 1.306 RESID 164 (L): H 8.593 8.593 9.087 -0.494 N HA C CA CB H RESID 3 (N): 1.552 -0.095 ----- -0.528 -1.894 0.094 RESID 4 (P): ----- 0.260 ----- -0.236 0.513 ----- RESID 5 (T): -1.712 0.771 ----- -0.569 -30.793 0.591 RESID 6 (V): -2.706 -0.133 ----- -0.444 0.775 0.355 RESID 7 (F): -3.562 0.832 ----- 0.648 1.430 0.625 RESID 8 (F): -3.466 0.561 ----- -3.897 1.479 1.053 RESID 9 (D): -0.639 0.924 ----- -1.041 -0.449 0.242 RESID 10 (I): -0.912 0.645 ----- -1.987 0.002 1.148 RESID 11 (A): 1.926 0.229 ----- 0.551 29.284 0.454 RESID 12 (V): -1.526 -0.154 ----- -0.251 0.493 0.267 RESID 13 (D): 2.374 0.050 ----- 0.113 -0.490 0.728 RESID 14 (G): -2.565 ----- ----- 0.162 ----- -0.074 RESID 15 (E): -0.906 0.169 ----- -0.133 0.087 0.402 RESID 16 (P): ----- -0.372 ----- 1.560 29.767 ----- RESID 17 (L): 1.908 0.598 ----- -1.335 1.668 0.461 RESID 18 (G): -1.582 ----- ----- 0.340 ----- -0.211 RESID 19 (R): -2.192 0.929 ----- -0.085 0.440 -0.052 RESID 20 (V): 2.166 -0.093 ----- -1.690 1.544 0.725 RESID 21 (S): -0.340 0.214 ----- -0.449 -28.824 0.993 RESID 22 (F): 1.273 0.030 ----- -1.345 -0.621 0.337 RESID 23 (E): -0.980 0.114 ----- 0.067 1.311 -0.307 RESID 24 (L): -5.531 0.111 ----- -3.191 0.446 0.194 RESID 25 (F): 0.505 0.525 ----- -2.955 -0.575 -0.640 RESID 26 (A): 3.401 -0.561 ----- -0.154 0.254 0.318 RESID 27 (D): -4.907 -0.287 ----- -1.307 -2.165 0.780 RESID 28 (K): 0.679 0.103 ----- -0.840 1.655 -0.393 RESID 29 (V): -0.064 -0.294 ----- -0.411 0.960 0.094 RESID 30 (P): ----- -0.012 ----- 0.135 -0.817 ----- RESID 31 (K): 5.738 -0.087 ----- 1.738 0.747 2.324 RESID 32 (T): 10.375 0.047 ----- -28.049 -29.751 2.634 RESID 33 (A): 0.661 -0.400 ----- 0.539 -0.226 0.862 RESID 34 (E): -0.998 0.547 ----- -1.835 28.441 -0.559 RESID 35 (N): -2.929 -0.359 ----- 0.262 1.192 -0.239 RESID 36 (F): -3.147 -0.160 ----- 0.786 0.831 -0.614 RESID 37 (R): 0.849 -0.313 ----- 0.701 -0.410 0.073 RESID 38 (A): -3.434 -0.052 ----- -0.856 -0.149 0.393 RESID 39 (L): 2.345 -0.260 ----- -0.025 -1.148 0.410 RESID 40 (S): 4.124 0.598 ----- 0.425 -0.058 -0.408 RESID 41 (T): -3.498 0.222 ----- -1.286 -0.184 -0.135 RESID 42 (G): -0.989 ----- ----- 0.726 ----- -0.253 RESID 43 (E): -3.493 0.217 ----- -0.106 0.813 0.172 RESID 44 (K): -1.113 0.299 ----- -3.445 -2.339 1.527 RESID 45 (G): 0.028 ----- ----- -0.570 ----- -0.278 RESID 46 (F): -2.702 -0.361 ----- -1.741 0.278 -1.167 RESID 47 (G): -2.290 ----- ----- 0.379 ----- -0.789 RESID 48 (Y): -7.038 -0.537 ----- -0.435 -1.199 -1.183 RESID 49 (K): 3.422 -0.506 ----- 3.799 -1.018 0.526 RESID 50 (G): 3.568 ----- ----- -0.331 ----- 0.508 RESID 51 (S): 1.542 -0.163 ----- -1.152 0.171 0.299 RESID 52 (C): -3.520 0.806 ----- -1.211 1.329 1.371 RESID 53 (F): 0.377 -0.282 ----- 1.061 -1.082 0.213 RESID 54 (H): 1.419 -0.233 ----- 2.057 0.677 -0.970 RESID 55 (R): 2.388 0.624 ----- -1.698 2.825 -1.088 RESID 56 (I): 2.067 0.182 ----- 0.702 0.567 0.770 RESID 57 (I): 0.227 0.611 ----- -0.364 0.848 0.378 RESID 58 (P): ----- -0.135 ----- -0.239 1.462 ----- RESID 59 (G): 2.239 ----- ----- -0.411 ----- 1.332 RESID 60 (F): -3.967 0.215 ----- -1.600 -3.091 0.126 RESID 61 (M): -0.398 0.495 ----- -0.578 1.429 0.239 RESID 62 (C): -4.761 -0.001 ----- 0.441 30.515 0.026 RESID 63 (Q): 8.519 0.680 ----- -0.929 -2.662 1.365 RESID 64 (G): 1.336 ----- ----- -0.774 ----- -1.051 RESID 65 (G): -2.372 ----- ----- 2.315 ----- 1.736 RESID 66 (D): 1.053 -0.173 ----- -4.109 -3.164 1.973 RESID 67 (F): -0.456 -0.302 ----- -1.175 -1.277 -1.333 RESID 68 (T): -4.813 0.165 ----- -0.736 -0.809 -1.387 RESID 69 (R): 0.905 0.544 ----- -1.787 33.498 0.058 RESID 70 (H): 1.260 0.098 ----- 0.227 30.634 -1.798 RESID 71 (N): -3.962 -0.286 ----- -1.845 -1.468 -0.982 RESID 72 (G): 1.305 ----- ----- -1.064 ----- 1.487 RESID 73 (T): -2.705 -0.140 ----- 0.287 -28.576 0.405 RESID 74 (G): 4.680 ----- ----- -0.940 ----- 0.557 RESID 75 (G): -0.301 ----- ----- -1.066 ----- 0.152 RESID 76 (K): -4.623 0.183 ----- 0.249 0.627 -0.956 RESID 77 (S): -4.010 0.503 ----- 0.167 -22.722 ----- RESID 78 (I): -5.587 0.483 ----- 0.937 1.321 0.653 RESID 79 (Y): 4.234 -0.036 ----- -2.055 -1.111 0.395 RESID 80 (G): -0.088 ----- ----- -0.320 ----- -0.591 RESID 81 (E): 3.963 -0.081 ----- 1.479 0.195 0.177 RESID 82 (K): ----- 1.050 ----- -2.111 2.938 0.192 RESID 83 (F): 2.029 0.100 ----- -0.363 0.025 0.852 RESID 84 (E): -0.303 -0.270 ----- 0.807 -1.744 0.864 RESID 85 (D): -2.605 -0.329 ----- -1.089 -0.913 0.142 RESID 86 (E): 4.752 -0.389 ----- 1.930 0.888 0.630 RESID 87 (N): -5.811 0.189 ----- 0.874 -0.638 -0.622 RESID 88 (F): -1.317 1.045 ----- -0.256 0.295 0.256 RESID 89 (I): -0.672 -0.191 ----- 1.020 1.175 0.461 RESID 90 (L): -3.767 0.117 ----- 0.820 0.983 -0.069 RESID 91 (K): -2.789 0.376 ----- -1.145 1.056 -0.043 RESID 92 (H): 0.480 0.126 ----- -0.267 -2.927 2.316 RESID 93 (T): -4.054 -0.429 ----- 2.451 0.409 -0.693 RESID 94 (G): -2.090 ----- ----- 1.124 ----- 0.236 RESID 95 (P): ----- -0.492 ----- -0.230 29.617 ----- RESID 96 (G): 2.008 ----- ----- -1.090 ----- 0.600 RESID 97 (I): 0.769 -0.264 ----- -0.284 -0.651 -0.585 RESID 98 (L): 0.866 0.289 ----- -0.736 -1.016 -0.625 RESID 99 (S): 1.056 0.187 ----- -2.140 -0.904 -0.398 RESID 100 (M): 0.139 1.015 ----- -1.488 -0.605 -0.267 RESID 101 (A): -1.462 1.306 ----- -0.173 2.447 0.189 RESID 102 (N): -6.981 -0.094 ----- 2.114 -0.527 0.644 RESID 103 (A): 2.539 0.649 ----- -3.582 0.261 0.008 RESID 104 (G): 3.335 ----- ----- -1.596 ----- -0.264 RESID 105 (P): ----- -0.032 ----- 0.833 2.094 ----- RESID 106 (N): -2.576 -0.254 ----- -0.265 -0.305 0.805 RESID 107 (T): 3.585 0.632 ----- -3.454 -28.562 1.792 RESID 108 (N): 2.108 -0.054 ----- -0.569 1.338 0.006 RESID 109 (G): 3.519 ----- ----- -0.072 ----- 0.875 RESID 110 (S): 0.821 0.251 ----- -0.494 2.761 0.353 RESID 111 (Q): 3.250 0.858 ----- 0.995 1.102 -0.039 RESID 112 (F): 1.213 1.809 ----- -3.011 4.749 0.209 RESID 113 (F): -3.575 1.562 ----- 0.149 3.665 2.017 RESID 114 (I): -4.016 1.039 ----- -2.442 2.662 2.094 RESID 115 (C): -2.819 0.365 ----- 1.855 31.020 1.370 RESID 116 (T): 0.184 0.038 ----- -1.389 -2.114 0.745 RESID 117 (A): 0.052 0.025 ----- -1.076 1.423 0.351 RESID 118 (K): -2.667 -0.237 ----- 0.719 1.672 0.216 RESID 119 (T): 0.245 1.867 ----- -2.457 ----- -0.642 RESID 120 (E): 0.337 0.143 ----- 0.520 ----- 1.671 RESID 121 (W): -1.160 0.223 ----- 1.202 -1.335 -0.186 RESID 122 (L): -0.915 0.288 ----- -1.982 -2.639 0.148 RESID 123 (D): 4.410 0.887 ----- 0.725 0.081 -0.172 RESID 124 (G): 4.509 ----- ----- -0.736 ----- 0.970 RESID 125 (K): -1.856 0.049 ----- -0.956 2.700 -0.477 RESID 126 (H): 5.848 -0.044 ----- -0.040 ----- 0.012 RESID 127 (V): 4.791 -0.182 ----- 2.280 -0.658 -0.290 RESID 128 (V): 5.009 -0.261 ----- ----- -1.044 0.661 RESID 129 (F): -4.232 0.222 ----- -0.369 2.426 -0.122 RESID 130 (G): 2.285 ----- ----- 1.343 ----- -0.139 RESID 131 (K): -3.362 0.380 ----- -0.634 0.196 0.110 RESID 132 (V): -2.190 0.116 ----- -0.825 2.173 0.251 RESID 133 (K): 3.430 0.293 ----- -0.645 0.504 0.718 RESID 134 (E): 1.997 0.160 ----- -0.473 0.375 -0.109 RESID 135 (G): -1.255 ----- ----- 0.424 ----- -0.024 RESID 136 (M): 3.312 0.380 ----- -0.361 -1.697 0.262 RESID 137 (N): -3.087 0.013 ----- 0.179 -1.654 0.326 RESID 138 (I): 4.141 -0.189 ----- -1.707 -2.204 -0.757 RESID 139 (V): 2.884 0.100 ----- -0.529 0.014 -0.439 RESID 140 (E): -1.790 -0.146 ----- -0.218 0.024 0.527 RESID 141 (A): -1.484 -0.049 ----- -0.331 -0.629 0.287 RESID 142 (M): -0.005 -0.425 ----- 0.445 1.178 0.218 RESID 143 (E): -2.816 -0.332 ----- -0.427 0.900 -0.192 RESID 144 (R): -4.995 -0.153 ----- -0.192 -0.258 -0.475 RESID 145 (F): -2.744 0.042 ----- 0.437 0.161 -0.127 RESID 146 (G): -2.623 ----- ----- 0.342 ----- 0.074 RESID 147 (S): -6.843 0.044 ----- 0.874 ----- 0.098 RESID 148 (R): -5.476 -0.072 ----- 2.899 2.153 -0.078 RESID 149 (N): -5.790 0.119 ----- -1.280 -1.816 -0.813 RESID 150 (G): -0.130 ----- ----- -0.430 ----- 0.183 RESID 151 (K): -3.682 0.136 ----- -0.704 -0.781 -0.841 RESID 152 (T): 7.051 0.642 ----- 0.350 -0.791 0.611 RESID 153 (S): 1.276 0.087 ----- -1.596 0.065 0.692 RESID 154 (K): -2.971 0.235 ----- -1.677 4.897 -0.237 RESID 155 (K): -0.855 -0.284 ----- 0.775 -0.909 0.429 RESID 156 (I): 3.059 -0.018 ----- -1.587 -1.087 0.997 RESID 157 (T): -2.712 0.309 ----- -0.411 0.122 1.018 RESID 158 (I): 0.475 -0.660 ----- 0.205 -1.657 -0.038 RESID 159 (A): 0.471 -0.108 ----- 0.303 -0.607 -0.042 RESID 160 (D): -5.726 0.091 ----- -0.752 -0.211 0.178 RESID 161 (C): -1.605 1.130 ----- -1.083 0.009 0.409 RESID 162 (G): -4.207 ----- ----- 0.197 ----- -0.043 RESID 163 (Q): 0.088 0.456 ----- -2.067 1.195 0.595 RESID 164 (L): -0.615 0.157 ----- -1.258 1.306 -0.494 DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 155 Average Difference: 0.366 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 186 Average Difference: -0.140 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.583 ppm Count: 162 Average Difference: 0.554 +/- 2.531 ppm DATA CS_STAT_INFO CB RMS: 9.577 ppm Count: 136 Average Difference: -0.685 +/- 9.588 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 155 Average Difference: -0.225 +/- 0.758 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.241 -0.065 RESID 2 (V): CA 61.492 61.492 62.308 -0.816 RESID 2 (V): CB 33.126 33.126 33.003 0.123 RESID 3 (N): N 126.515 126.515 126.059 0.456 RESID 3 (N): HA 5.137 5.137 5.056 0.081 RESID 3 (N): CA 51.008 51.008 52.021 -1.013 RESID 3 (N): CB 37.799 37.799 38.680 -0.881 RESID 3 (N): H 8.600 8.600 8.453 0.147 RESID 4 (P): HA 4.753 4.753 4.416 0.337 RESID 4 (P): CA 62.669 62.669 62.676 -0.007 RESID 4 (P): CB 33.138 33.138 32.753 0.385 RESID 5 (T): N 114.826 114.826 115.119 -0.293 RESID 5 (T): HA 5.716 5.716 4.960 0.756 RESID 5 (T): CA 60.698 60.698 61.377 -0.679 RESID 5 (T): CB 41.142 41.142 71.821 -30.679 RESID 5 (T): H 8.771 8.771 8.116 0.655 RESID 6 (V): N 120.113 120.113 123.575 -3.462 RESID 6 (V): HA 5.339 5.339 5.504 -0.165 RESID 6 (V): CA 58.797 58.797 58.844 -0.047 RESID 6 (V): CB 36.135 36.135 35.355 0.780 RESID 6 (V): H 8.741 8.741 8.465 0.276 RESID 7 (F): N 118.968 118.968 122.887 -3.919 RESID 7 (F): HA 5.895 5.895 5.012 0.883 RESID 7 (F): CA 55.688 55.688 55.049 0.639 RESID 7 (F): CB 43.043 43.043 42.014 1.030 RESID 7 (F): H 8.954 8.954 8.272 0.682 RESID 8 (F): N 116.774 116.774 121.013 -4.239 RESID 8 (F): HA 5.317 5.317 4.801 0.516 RESID 8 (F): CA 53.423 53.423 56.513 -3.090 RESID 8 (F): CB 42.870 42.870 40.950 1.920 RESID 8 (F): H 9.540 9.540 8.731 0.809 RESID 9 (D): N 123.959 123.959 125.163 -1.204 RESID 9 (D): HA 5.533 5.533 4.645 0.888 RESID 9 (D): CA 54.765 54.765 55.937 -1.172 RESID 9 (D): CB 41.313 41.313 41.953 -0.640 RESID 9 (D): H 9.266 9.266 9.129 0.137 RESID 10 (I): N 124.122 124.122 126.704 -2.582 RESID 10 (I): HA 5.172 5.172 4.489 0.683 RESID 10 (I): CA 58.159 58.159 59.643 -1.484 RESID 10 (I): CB 37.703 37.703 36.890 0.813 RESID 10 (I): H 9.030 9.030 7.921 1.109 RESID 11 (A): N 132.244 132.244 131.414 0.830 RESID 11 (A): HA 5.165 5.165 4.649 0.516 RESID 11 (A): CA 50.664 50.664 50.263 0.401 RESID 11 (A): CB 52.561 52.561 20.844 31.717 RESID 11 (A): H 9.603 9.603 9.239 0.364 RESID 12 (V): N 118.199 118.199 125.845 -7.646 RESID 12 (V): HA 4.511 4.511 4.736 -0.225 RESID 12 (V): CA 60.426 60.426 61.254 -0.828 RESID 12 (V): CB 33.181 33.181 32.221 0.960 RESID 12 (V): H 8.943 8.943 8.598 0.345 RESID 13 (D): N 130.748 130.748 129.998 0.750 RESID 13 (D): HA 4.320 4.320 4.272 0.048 RESID 13 (D): CA 55.826 55.826 55.488 0.338 RESID 13 (D): CB 39.835 39.835 40.015 -0.180 RESID 13 (D): H 9.846 9.846 9.079 0.767 RESID 14 (G): N 101.493 101.493 103.776 -2.283 RESID 14 (G): CA 45.082 45.082 45.300 -0.218 RESID 14 (G): H 8.558 8.558 8.745 -0.187 RESID 15 (E): N 123.014 123.014 120.593 2.421 RESID 15 (E): HA 4.836 4.836 4.734 0.102 RESID 15 (E): CA 52.753 52.753 52.429 0.324 RESID 15 (E): CB 30.236 30.236 29.747 0.489 RESID 15 (E): H 8.046 8.046 7.651 0.395 RESID 16 (P): HA 4.176 4.176 4.780 -0.604 RESID 16 (P): CA 64.546 64.546 62.714 1.832 RESID 16 (P): CB 62.111 62.111 31.924 30.187 RESID 17 (L): N 125.784 125.784 125.194 0.590 RESID 17 (L): HA 4.687 4.687 4.129 0.558 RESID 17 (L): CA 55.348 55.348 56.498 -1.150 RESID 17 (L): CB 44.157 44.157 42.201 1.956 RESID 17 (L): H 9.189 9.189 8.398 0.791 RESID 18 (G): N 102.200 102.200 104.536 -2.336 RESID 18 (G): CA 44.969 44.969 44.966 0.003 RESID 18 (G): H 7.256 7.256 7.308 -0.052 RESID 19 (R): N 120.995 120.995 121.641 -0.646 RESID 19 (R): HA 5.622 5.622 4.733 0.889 RESID 19 (R): CA 55.015 55.015 55.029 -0.014 RESID 19 (R): CB 33.340 33.340 33.149 0.191 RESID 19 (R): H 8.320 8.320 8.294 0.026 RESID 20 (V): N 126.616 126.616 123.025 3.591 RESID 20 (V): HA 4.603 4.603 4.867 -0.264 RESID 20 (V): CA 59.941 59.941 60.589 -0.648 RESID 20 (V): CB 34.883 34.883 32.296 2.587 RESID 20 (V): H 9.364 9.364 8.571 0.793 RESID 21 (S): N 120.061 120.061 121.294 -1.233 RESID 21 (S): HA 5.515 5.515 5.169 0.346 RESID 21 (S): CA 55.317 55.317 55.609 -0.292 RESID 21 (S): CB 36.773 36.773 65.825 -29.052 RESID 21 (S): H 8.768 8.768 7.977 0.791 RESID 22 (F): N 118.878 118.878 117.413 1.465 RESID 22 (F): HA 5.237 5.237 5.282 -0.045 RESID 22 (F): CA 55.688 55.688 56.743 -1.055 RESID 22 (F): CB 42.574 42.574 43.212 -0.638 RESID 22 (F): H 9.508 9.508 9.192 0.316 RESID 23 (E): N 122.926 122.926 123.298 -0.372 RESID 23 (E): HA 4.749 4.749 4.640 0.109 RESID 23 (E): CA 54.949 54.949 54.777 0.172 RESID 23 (E): CB 31.629 31.629 30.527 1.102 RESID 23 (E): H 8.740 8.740 9.021 -0.281 RESID 24 (L): N 122.262 122.262 128.030 -5.768 RESID 24 (L): HA 4.697 4.697 4.542 0.155 RESID 24 (L): CA 51.551 51.551 54.249 -2.698 RESID 24 (L): CB 43.120 43.120 42.635 0.485 RESID 24 (L): H 8.185 8.185 7.921 0.264 RESID 25 (F): N 124.423 124.423 124.093 0.330 RESID 25 (F): HA 5.108 5.108 4.628 0.480 RESID 25 (F): CA 54.290 54.290 57.280 -2.990 RESID 25 (F): CB 35.961 35.961 36.461 -0.500 RESID 25 (F): H 8.815 8.815 9.319 -0.504 RESID 26 (A): N 128.683 128.683 123.827 4.856 RESID 26 (A): HA 3.771 3.771 4.364 -0.593 RESID 26 (A): CA 54.286 54.286 54.530 -0.244 RESID 26 (A): CB 18.625 18.625 18.662 -0.037 RESID 26 (A): H 8.433 8.433 7.919 0.514 RESID 27 (D): N 114.069 114.069 117.567 -3.498 RESID 27 (D): HA 4.243 4.243 4.554 -0.311 RESID 27 (D): CA 55.328 55.328 56.715 -1.387 RESID 27 (D): CB 38.855 38.855 40.644 -1.789 RESID 27 (D): H 9.052 9.052 8.413 0.639 RESID 28 (K): N 117.763 117.763 117.681 0.082 RESID 28 (K): HA 4.571 4.571 4.468 0.103 RESID 28 (K): CA 56.232 56.232 56.930 -0.698 RESID 28 (K): CB 35.922 35.922 34.523 1.399 RESID 28 (K): H 7.545 7.545 7.928 -0.383 RESID 29 (V): N 114.212 114.212 115.009 -0.797 RESID 29 (V): HA 4.451 4.451 4.914 -0.463 RESID 29 (V): CA 58.089 58.089 58.520 -0.431 RESID 29 (V): CB 31.745 31.745 30.701 1.044 RESID 29 (V): H 8.368 8.368 8.158 0.210 RESID 30 (P): HA 4.395 4.395 4.442 -0.047 RESID 30 (P): CA 66.083 66.083 65.575 0.508 RESID 30 (P): CB 31.304 31.304 31.824 -0.520 RESID 31 (K): N 123.500 123.500 118.084 5.416 RESID 31 (K): HA 4.007 4.007 4.044 -0.037 RESID 31 (K): CA 60.356 60.356 58.702 1.654 RESID 31 (K): CB 32.279 32.279 31.721 0.558 RESID 31 (K): H 10.663 10.663 7.745 2.918 RESID 32 (T): N 123.707 123.707 114.778 8.929 RESID 32 (T): HA 3.988 3.988 3.734 0.254 RESID 32 (T): CA 37.678 37.678 64.943 -27.265 RESID 32 (T): CB 38.883 38.883 68.799 -29.916 RESID 32 (T): H 10.283 10.283 7.631 2.652 RESID 33 (A): N 125.366 125.366 124.253 1.113 RESID 33 (A): HA 4.037 4.037 4.338 -0.301 RESID 33 (A): CA 55.867 55.867 55.276 0.591 RESID 33 (A): CB 18.235 18.235 18.381 -0.146 RESID 33 (A): H 9.281 9.281 8.270 1.011 RESID 34 (E): N 117.040 117.040 118.218 -1.178 RESID 34 (E): HA 4.509 4.509 3.912 0.597 RESID 34 (E): CA 57.886 57.886 59.815 -1.929 RESID 34 (E): CB 57.903 57.903 29.527 28.376 RESID 34 (E): H 8.027 8.027 8.443 -0.416 RESID 35 (N): N 115.398 115.398 118.197 -2.799 RESID 35 (N): HA 4.054 4.054 4.502 -0.448 RESID 35 (N): CA 56.631 56.631 56.361 0.270 RESID 35 (N): CB 39.465 39.465 38.414 1.051 RESID 35 (N): H 7.139 7.139 7.529 -0.390 RESID 36 (F): N 117.607 117.607 121.235 -3.628 RESID 36 (F): HA 4.109 4.109 4.445 -0.336 RESID 36 (F): CA 61.391 61.391 59.874 1.517 RESID 36 (F): CB 40.013 40.013 39.116 0.897 RESID 36 (F): H 7.012 7.012 7.825 -0.813 RESID 37 (R): N 120.804 120.804 120.123 0.681 RESID 37 (R): HA 3.632 3.632 3.906 -0.274 RESID 37 (R): CA 60.381 60.381 58.988 1.393 RESID 37 (R): CB 29.860 29.860 29.672 0.188 RESID 37 (R): H 8.935 8.935 8.645 0.290 RESID 38 (A): N 118.869 118.869 122.762 -3.893 RESID 38 (A): HA 4.069 4.069 4.125 -0.056 RESID 38 (A): CA 54.340 54.340 54.864 -0.523 RESID 38 (A): CB 18.235 18.235 18.252 -0.017 RESID 38 (A): H 8.687 8.687 7.984 0.703 RESID 39 (L): N 120.488 120.488 118.771 1.717 RESID 39 (L): HA 3.744 3.744 3.845 -0.101 RESID 39 (L): CA 57.115 57.115 57.639 -0.524 RESID 39 (L): CB 41.026 41.026 41.779 -0.753 RESID 39 (L): H 8.173 8.173 7.573 0.600 RESID 40 (S): N 118.952 118.952 114.438 4.514 RESID 40 (S): HA 4.444 4.444 3.887 0.557 RESID 40 (S): CA 62.334 62.334 61.557 0.777 RESID 40 (S): CB 62.884 62.884 62.438 0.446 RESID 40 (S): H 7.900 7.900 8.206 -0.306 RESID 41 (T): N 108.208 108.208 110.655 -2.447 RESID 41 (T): HA 4.288 4.288 4.107 0.181 RESID 41 (T): CA 62.810 62.810 64.403 -1.593 RESID 41 (T): CB 69.221 69.221 69.181 0.040 RESID 41 (T): H 7.974 7.974 7.906 0.068 RESID 42 (G): N 108.122 108.122 109.603 -1.481 RESID 42 (G): CA 45.757 45.757 45.748 0.009 RESID 42 (G): H 7.582 7.582 7.414 0.168 RESID 43 (E): N 118.454 118.454 121.785 -3.331 RESID 43 (E): HA 4.120 4.120 3.977 0.143 RESID 43 (E): CA 58.357 58.357 58.259 0.098 RESID 43 (E): CB 29.942 29.942 29.088 0.854 RESID 43 (E): H 8.009 8.009 7.726 0.283 RESID 44 (K): N 118.055 118.055 119.374 -1.319 RESID 44 (K): HA 4.281 4.281 3.875 0.406 RESID 44 (K): CA 54.120 54.120 57.979 -3.859 RESID 44 (K): CB 30.296 30.296 32.301 -2.005 RESID 44 (K): H 9.102 9.102 7.938 1.165 RESID 45 (G): N 105.305 105.305 105.977 -0.672 RESID 45 (G): CA 44.531 44.531 45.354 -0.823 RESID 45 (G): H 7.939 7.939 8.073 -0.134 RESID 46 (F): N 113.461 113.461 117.522 -4.061 RESID 46 (F): HA 4.624 4.624 4.576 0.048 RESID 46 (F): CA 53.881 53.881 57.076 -3.195 RESID 46 (F): CB 39.468 39.468 39.136 0.332 RESID 46 (F): H 6.413 6.413 7.306 -0.893 RESID 47 (G): N 104.416 104.416 109.122 -4.706 RESID 47 (G): CA 45.458 45.458 44.763 0.695 RESID 47 (G): H 7.686 7.686 6.985 0.701 RESID 48 (Y): N 113.530 113.530 115.010 -1.480 RESID 48 (Y): HA 4.208 4.208 4.335 -0.127 RESID 48 (Y): CA 57.039 57.039 54.723 2.316 RESID 48 (Y): CB 38.419 38.419 36.133 2.286 RESID 48 (Y): H 6.887 6.887 7.871 -0.984 RESID 49 (K): N 124.631 124.631 121.252 3.379 RESID 49 (K): HA 3.595 3.595 3.722 -0.127 RESID 49 (K): CA 60.882 60.882 57.990 2.892 RESID 49 (K): CB 31.168 31.168 32.418 -1.250 RESID 49 (K): H 8.474 8.474 7.405 1.069 RESID 50 (G): N 117.591 117.591 112.940 4.651 RESID 50 (G): CA 45.041 45.041 45.674 -0.633 RESID 50 (G): H 9.482 9.482 8.805 0.677 RESID 51 (S): N 116.156 116.156 114.064 2.092 RESID 51 (S): HA 4.658 4.658 4.504 0.154 RESID 51 (S): CA 58.682 58.682 59.356 -0.674 RESID 51 (S): CB 64.607 64.607 65.065 -0.458 RESID 51 (S): H 8.397 8.397 7.808 0.590 RESID 52 (C): N 114.800 114.800 117.698 -2.898 RESID 52 (C): HA 5.895 5.895 5.033 0.862 RESID 52 (C): CA 55.965 55.965 56.702 -0.737 RESID 52 (C): CB 31.719 31.719 30.148 1.571 RESID 52 (C): H 9.858 9.858 8.461 1.397 RESID 53 (F): N 122.839 122.839 124.187 -1.348 RESID 53 (F): HA 4.853 4.853 4.822 0.031 RESID 53 (F): CA 58.083 58.083 57.514 0.569 RESID 53 (F): CB 38.728 38.728 40.524 -1.796 RESID 53 (F): H 8.702 8.702 8.671 0.031 RESID 54 (H): N 119.944 119.944 123.963 -4.019 RESID 54 (H): HA 4.706 4.706 4.829 -0.123 RESID 54 (H): CA 56.985 56.985 55.770 1.215 RESID 54 (H): CB 31.344 31.344 31.123 0.221 RESID 54 (H): H 7.623 7.623 8.390 -0.767 RESID 55 (R): N 122.758 122.758 120.788 1.970 RESID 55 (R): HA 5.099 5.099 4.578 0.521 RESID 55 (R): CA 54.703 54.703 55.809 -1.106 RESID 55 (R): CB 33.771 33.771 30.770 3.001 RESID 55 (R): H 7.031 7.031 7.987 -0.956 RESID 56 (I): N 126.170 126.170 122.971 3.199 RESID 56 (I): HA 4.589 4.589 4.389 0.200 RESID 56 (I): CA 61.451 61.451 61.048 0.403 RESID 56 (I): CB 41.632 41.632 40.372 1.260 RESID 56 (I): H 9.166 9.166 8.278 0.888 RESID 57 (I): N 127.731 127.731 128.017 -0.286 RESID 57 (I): HA 5.197 5.197 4.908 0.289 RESID 57 (I): CA 57.614 57.614 57.774 -0.160 RESID 57 (I): CB 40.015 40.015 39.224 0.791 RESID 57 (I): H 8.718 8.718 8.346 0.372 RESID 58 (P): HA 4.324 4.324 4.479 -0.155 RESID 58 (P): CA 62.949 62.949 63.245 -0.296 RESID 58 (P): CB 31.911 31.911 30.460 1.451 RESID 59 (G): N 113.877 113.877 111.603 2.274 RESID 59 (G): CA 45.178 45.178 45.731 -0.553 RESID 59 (G): H 9.679 9.679 8.374 1.305 RESID 60 (F): N 118.955 118.955 121.912 -2.957 RESID 60 (F): HA 5.093 5.093 4.953 0.140 RESID 60 (F): CA 56.745 56.745 58.303 -1.558 RESID 60 (F): CB 39.693 39.693 43.240 -3.547 RESID 60 (F): H 8.095 8.095 7.962 0.133 RESID 61 (M): N 110.963 110.963 110.509 0.454 RESID 61 (M): HA 5.311 5.311 5.023 0.288 RESID 61 (M): CA 54.802 54.802 55.309 -0.507 RESID 61 (M): CB 34.892 34.892 33.843 1.049 RESID 61 (M): H 8.088 8.088 7.798 0.290 RESID 62 (C): N 114.627 114.627 119.168 -4.541 RESID 62 (C): HA 4.873 4.873 4.915 -0.042 RESID 62 (C): CA 57.335 57.335 57.610 -0.275 RESID 62 (C): CB 60.060 60.060 30.222 29.838 RESID 62 (C): H 8.474 8.474 8.355 0.119 RESID 63 (Q): N 126.463 126.463 118.650 7.813 RESID 63 (Q): HA 5.376 5.376 4.575 0.801 RESID 63 (Q): CA 54.524 54.524 55.882 -1.358 RESID 63 (Q): CB 30.400 30.400 31.759 -1.359 RESID 63 (Q): H 9.651 9.651 8.254 1.397 RESID 64 (G): N 110.531 110.531 108.316 2.215 RESID 64 (G): CA 44.400 44.400 43.832 0.568 RESID 64 (G): H 7.352 7.352 8.121 -0.769 RESID 65 (G): N 105.572 105.572 108.183 -2.611 RESID 65 (G): CA 46.425 46.425 44.244 2.181 RESID 65 (G): H 9.292 9.292 7.494 1.798 RESID 66 (D): N 123.656 123.656 119.023 4.633 RESID 66 (D): HA 4.290 4.290 4.412 -0.122 RESID 66 (D): CA 51.505 51.505 53.300 -1.794 RESID 66 (D): CB 38.702 38.702 41.455 -2.753 RESID 66 (D): H 9.910 9.910 8.211 1.699 RESID 67 (F): N 115.914 115.914 112.716 3.198 RESID 67 (F): HA 4.597 4.597 4.757 -0.160 RESID 67 (F): CA 55.784 55.784 56.683 -0.899 RESID 67 (F): CB 39.357 39.357 39.056 0.301 RESID 67 (F): H 6.624 6.624 7.528 -0.904 RESID 68 (T): N 108.853 108.853 113.520 -4.667 RESID 68 (T): HA 4.638 4.638 4.425 0.213 RESID 68 (T): CA 61.621 61.621 61.240 0.381 RESID 68 (T): CB 68.789 68.789 67.947 0.842 RESID 68 (T): H 7.320 7.320 8.124 -0.804 RESID 69 (R): N 121.780 121.780 122.824 -1.044 RESID 69 (R): HA 4.362 4.362 4.337 0.025 RESID 69 (R): CA 55.028 55.028 56.195 -1.167 RESID 69 (R): CB 61.533 61.533 31.133 30.400 RESID 69 (R): H 8.655 8.655 7.961 0.694 RESID 70 (H): N 112.009 112.009 118.666 -6.657 RESID 70 (H): HA 4.398 4.398 4.743 -0.345 RESID 70 (H): CA 57.135 57.135 55.641 1.494 RESID 70 (H): CB 58.434 58.434 29.510 28.924 RESID 70 (H): H 6.838 6.838 8.582 -1.744 RESID 71 (N): N 112.340 112.340 118.345 -6.005 RESID 71 (N): HA 4.595 4.595 4.746 -0.151 RESID 71 (N): CA 52.160 52.160 53.784 -1.624 RESID 71 (N): CB 38.707 38.707 39.596 -0.889 RESID 71 (N): H 7.519 7.519 8.163 -0.644 RESID 72 (G): N 110.239 110.239 107.402 2.837 RESID 72 (G): CA 44.573 44.573 45.908 -1.335 RESID 72 (G): H 9.619 9.619 8.271 1.348 RESID 73 (T): N 111.802 111.802 113.741 -1.939 RESID 73 (T): HA 4.487 4.487 4.485 0.002 RESID 73 (T): CA 62.070 62.070 61.482 0.588 RESID 73 (T): CB 40.762 40.762 70.292 -29.530 RESID 73 (T): H 7.930 7.930 7.852 0.078 RESID 74 (G): N 113.668 113.668 111.703 1.965 RESID 74 (G): CA 44.908 44.908 44.941 -0.033 RESID 74 (G): H 8.669 8.669 8.111 0.558 RESID 75 (G): N 108.813 108.813 110.431 -1.618 RESID 75 (G): CA 43.037 43.037 44.021 -0.984 RESID 75 (G): H 8.066 8.066 8.213 -0.147 RESID 76 (K): N 115.526 115.526 123.874 -8.348 RESID 76 (K): HA 4.585 4.585 4.321 0.264 RESID 76 (K): CA 55.707 55.707 54.798 0.909 RESID 76 (K): CB 34.515 34.515 34.398 0.117 RESID 76 (K): H 6.981 6.981 7.283 -0.302 RESID 77 (S): N 114.105 114.105 115.876 -1.771 RESID 77 (S): HA 5.185 5.185 4.462 0.723 RESID 77 (S): CA 56.816 56.816 59.201 -2.385 RESID 77 (S): CB 38.963 38.963 64.186 -25.223 RESID 78 (I): N 110.963 110.963 114.182 -3.219 RESID 78 (I): HA 4.170 4.170 4.354 -0.184 RESID 78 (I): CA 63.517 63.517 61.121 2.396 RESID 78 (I): CB 37.308 37.308 37.495 -0.187 RESID 78 (I): H 8.557 8.557 8.159 0.398 RESID 79 (Y): N 120.472 120.472 120.279 0.193 RESID 79 (Y): HA 4.667 4.667 4.689 -0.022 RESID 79 (Y): CA 56.147 56.147 57.170 -1.023 RESID 79 (Y): CB 38.725 38.725 38.778 -0.053 RESID 79 (Y): H 8.007 8.007 7.645 0.362 RESID 80 (G): N 106.402 106.402 108.658 -2.256 RESID 80 (G): CA 43.748 43.748 45.142 -1.394 RESID 80 (G): H 7.115 7.115 8.135 -1.020 RESID 81 (E): N 122.838 122.838 123.424 -0.586 RESID 81 (E): HA 3.946 3.946 4.246 -0.300 RESID 81 (E): CA 60.138 60.138 57.747 2.391 RESID 81 (E): CB 30.108 30.108 30.239 -0.131 RESID 81 (E): H 8.878 8.878 8.645 0.233 RESID 82 (K): HA 5.525 5.525 3.900 1.625 RESID 82 (K): CA 53.775 53.775 55.388 -1.613 RESID 82 (K): CB 36.311 36.311 33.716 2.595 RESID 82 (K): H 7.799 7.799 7.515 0.284 RESID 83 (F): N 116.432 116.432 115.967 0.465 RESID 83 (F): HA 4.945 4.945 4.950 -0.005 RESID 83 (F): CA 55.737 55.737 55.549 0.188 RESID 83 (F): CB 41.294 41.294 40.419 0.875 RESID 83 (F): H 9.147 9.147 7.371 1.776 RESID 84 (E): N 119.352 119.352 118.713 0.639 RESID 84 (E): HA 3.802 3.802 4.546 -0.744 RESID 84 (E): CA 56.197 56.197 55.055 1.142 RESID 84 (E): CB 29.105 29.105 30.847 -1.742 RESID 84 (E): H 9.252 9.252 8.369 0.883 RESID 85 (D): N 118.583 118.583 121.095 -2.512 RESID 85 (D): HA 4.226 4.226 4.490 -0.264 RESID 85 (D): CA 53.974 53.974 54.843 -0.869 RESID 85 (D): CB 40.785 40.785 42.041 -1.256 RESID 85 (D): H 8.593 8.593 8.769 -0.176 RESID 86 (E): N 131.488 131.488 123.924 7.564 RESID 86 (E): HA 3.795 3.795 4.198 -0.403 RESID 86 (E): CA 60.273 60.273 57.389 2.884 RESID 86 (E): CB 31.639 31.639 31.114 0.525 RESID 86 (E): H 9.461 9.461 8.855 0.606 RESID 87 (N): N 106.549 106.549 112.344 -5.795 RESID 87 (N): HA 4.130 4.130 3.900 0.230 RESID 87 (N): CA 52.589 52.589 52.089 0.500 RESID 87 (N): CB 39.349 39.349 39.083 0.266 RESID 87 (N): H 7.044 7.044 7.557 -0.513 RESID 88 (F): N 112.731 112.731 114.163 -1.432 RESID 88 (F): HA 5.927 5.927 4.997 0.930 RESID 88 (F): CA 55.688 55.688 55.731 -0.043 RESID 88 (F): CB 38.820 38.820 38.698 0.122 RESID 88 (F): H 8.319 8.319 8.019 0.300 RESID 89 (I): N 119.556 119.556 120.246 -0.690 RESID 89 (I): HA 3.652 3.652 3.830 -0.178 RESID 89 (I): CA 64.887 64.887 64.326 0.561 RESID 89 (I): CB 38.939 38.939 37.663 1.276 RESID 89 (I): H 8.302 8.302 7.658 0.644 RESID 90 (L): N 116.951 116.951 120.142 -3.191 RESID 90 (L): HA 4.456 4.456 4.348 0.108 RESID 90 (L): CA 54.185 54.185 53.319 0.866 RESID 90 (L): CB 41.910 41.910 40.742 1.169 RESID 90 (L): H 7.746 7.746 7.844 -0.098 RESID 91 (K): N 118.722 118.722 121.302 -2.580 RESID 91 (K): HA 4.628 4.628 4.130 0.498 RESID 91 (K): CA 54.315 54.315 55.783 -1.468 RESID 91 (K): CB 34.550 34.550 33.624 0.926 RESID 91 (K): H 8.057 8.057 7.970 0.087 RESID 92 (H): N 122.221 122.221 120.452 1.769 RESID 92 (H): HA 4.342 4.342 4.339 0.003 RESID 92 (H): CA 56.756 56.756 57.061 -0.305 RESID 92 (H): CB 25.895 25.895 27.912 -2.017 RESID 92 (H): H 10.706 10.706 8.395 2.311 RESID 93 (T): N 110.178 110.178 113.651 -3.473 RESID 93 (T): HA 4.004 4.004 4.435 -0.431 RESID 93 (T): CA 63.018 63.018 60.734 2.284 RESID 93 (T): CB 69.341 69.341 69.818 -0.477 RESID 93 (T): H 7.261 7.261 7.680 -0.419 RESID 94 (G): N 106.990 106.990 108.783 -1.793 RESID 94 (G): CA 45.454 45.454 44.116 1.338 RESID 94 (G): H 7.489 7.489 7.307 0.182 RESID 95 (P): HA 3.804 3.804 4.707 -0.903 RESID 95 (P): CA 62.539 62.539 62.583 -0.044 RESID 95 (P): CB 61.952 61.952 32.585 29.367 RESID 96 (G): N 109.908 109.908 108.140 1.768 RESID 96 (G): CA 44.829 44.829 45.683 -0.854 RESID 96 (G): H 9.271 9.271 8.493 0.778 RESID 97 (I): N 121.176 121.176 120.454 0.722 RESID 97 (I): HA 4.115 4.115 4.498 -0.383 RESID 97 (I): CA 59.311 59.311 59.115 0.196 RESID 97 (I): CB 37.758 37.758 38.833 -1.075 RESID 97 (I): H 6.765 6.765 7.381 -0.616 RESID 98 (L): N 128.477 128.477 126.492 1.985 RESID 98 (L): HA 4.998 4.998 4.993 0.005 RESID 98 (L): CA 53.233 53.233 53.455 -0.222 RESID 98 (L): CB 43.625 43.625 44.828 -1.202 RESID 98 (L): H 7.872 7.872 8.090 -0.218 RESID 99 (S): N 118.325 118.325 112.826 5.499 RESID 99 (S): HA 5.316 5.316 4.937 0.379 RESID 99 (S): CA 54.909 54.909 57.333 -2.424 RESID 99 (S): CB 65.380 65.380 64.841 0.539 RESID 99 (S): H 8.285 8.285 8.183 0.102 RESID 100 (M): N 122.826 122.826 121.493 1.333 RESID 100 (M): HA 5.259 5.259 4.667 0.592 RESID 100 (M): CA 53.800 53.800 53.571 0.229 RESID 100 (M): CB 30.960 30.960 35.801 -4.841 RESID 100 (M): H 8.544 8.544 8.544 0.000 RESID 101 (A): N 125.971 125.971 124.703 1.268 RESID 101 (A): HA 4.276 4.276 4.522 -0.246 RESID 101 (A): CA 51.498 51.498 51.154 0.344 RESID 101 (A): CB 19.403 19.403 22.110 -2.707 RESID 101 (A): H 7.999 7.999 8.351 -0.352 RESID 102 (N): N 113.207 113.207 117.521 -4.314 RESID 102 (N): HA 4.576 4.576 4.754 -0.178 RESID 102 (N): CA 53.841 53.841 54.217 -0.376 RESID 102 (N): CB 40.379 40.379 39.507 0.872 RESID 102 (N): H 8.097 8.097 8.953 -0.856 RESID 103 (A): N 123.056 123.056 122.226 0.830 RESID 103 (A): HA 4.785 4.785 4.615 0.170 RESID 103 (A): CA 50.154 50.154 52.474 -2.320 RESID 103 (A): CB 19.029 19.029 19.090 -0.061 RESID 103 (A): H 8.787 8.787 8.226 0.561 RESID 104 (G): N 108.942 108.942 109.137 -0.195 RESID 104 (G): CA 43.409 43.409 44.990 -1.581 RESID 104 (G): H 8.111 8.111 8.550 -0.439 RESID 105 (P): HA 4.327 4.327 4.479 -0.152 RESID 105 (P): CA 63.883 63.883 63.271 0.612 RESID 105 (P): CB 31.902 31.902 31.625 0.277 RESID 106 (N): N 118.866 118.866 117.558 1.308 RESID 106 (N): HA 3.997 3.997 4.503 -0.506 RESID 106 (N): CA 54.103 54.103 54.514 -0.411 RESID 106 (N): CB 36.992 36.992 37.683 -0.691 RESID 106 (N): H 8.866 8.866 8.337 0.529 RESID 107 (T): N 109.971 109.971 107.382 2.589 RESID 107 (T): HA 4.434 4.434 3.781 0.653 RESID 107 (T): CA 60.040 60.040 63.364 -3.324 RESID 107 (T): CB 39.196 39.196 67.917 -28.721 RESID 107 (T): H 10.165 10.165 8.684 1.481 RESID 108 (N): N 120.251 120.251 119.297 0.954 RESID 108 (N): HA 4.215 4.215 4.678 -0.463 RESID 108 (N): CA 55.448 55.448 54.216 1.232 RESID 108 (N): CB 39.600 39.600 39.554 0.046 RESID 108 (N): H 7.349 7.349 7.541 -0.192 RESID 109 (G): N 110.632 110.632 109.771 0.861 RESID 109 (G): CA 46.039 46.039 45.251 0.788 RESID 109 (G): H 9.188 9.188 8.101 1.087 RESID 110 (S): N 116.806 116.806 116.140 0.666 RESID 110 (S): HA 4.698 4.698 4.599 0.099 RESID 110 (S): CA 57.454 57.454 58.078 -0.624 RESID 110 (S): CB 65.964 65.964 64.328 1.637 RESID 110 (S): H 8.738 8.738 8.430 0.308 RESID 111 (Q): N 124.263 124.263 120.284 3.979 RESID 111 (Q): HA 5.168 5.168 4.101 1.067 RESID 111 (Q): CA 57.494 57.494 54.761 2.732 RESID 111 (Q): CB 31.632 31.632 28.544 3.088 RESID 111 (Q): H 8.388 8.388 7.843 0.545 RESID 112 (F): N 117.560 117.560 117.605 -0.045 RESID 112 (F): HA 5.714 5.714 3.904 1.810 RESID 112 (F): CA 55.447 55.447 56.861 -1.413 RESID 112 (F): CB 43.000 43.000 39.089 3.911 RESID 112 (F): H 8.058 8.058 7.114 0.944 RESID 113 (F): N 116.199 116.199 113.121 3.078 RESID 113 (F): HA 5.670 5.670 5.080 0.590 RESID 113 (F): CA 54.437 54.437 55.671 -1.234 RESID 113 (F): CB 42.617 42.617 41.359 1.258 RESID 113 (F): H 9.795 9.795 7.527 2.268 RESID 114 (I): N 118.391 118.391 120.563 -2.172 RESID 114 (I): HA 4.794 4.794 4.552 0.242 RESID 114 (I): CA 60.060 60.060 60.688 -0.628 RESID 114 (I): CB 40.162 40.162 38.718 1.444 RESID 114 (I): H 9.098 9.098 8.819 0.279 RESID 115 (C): N 125.271 125.271 128.200 -2.929 RESID 115 (C): HA 4.752 4.752 4.334 0.418 RESID 115 (C): CA 60.672 60.672 60.212 0.460 RESID 115 (C): CB 58.569 58.569 26.761 31.808 RESID 115 (C): H 9.597 9.597 8.504 1.093 RESID 116 (T): N 115.478 115.478 117.669 -2.191 RESID 116 (T): HA 4.324 4.324 4.147 0.177 RESID 116 (T): CA 60.720 60.720 63.598 -2.878 RESID 116 (T): CB 66.502 66.502 68.728 -2.226 RESID 116 (T): H 8.947 8.947 8.351 0.596 RESID 117 (A): N 121.996 121.996 122.683 -0.687 RESID 117 (A): HA 4.358 4.358 4.514 -0.156 RESID 117 (A): CA 50.511 50.511 50.674 -0.163 RESID 117 (A): CB 22.608 22.608 21.381 1.227 RESID 117 (A): H 7.602 7.602 7.373 0.229 RESID 118 (K): N 119.550 119.550 120.805 -1.255 RESID 118 (K): HA 3.779 3.779 3.967 -0.188 RESID 118 (K): CA 57.664 57.664 57.354 0.310 RESID 118 (K): CB 32.499 32.499 31.279 1.220 RESID 118 (K): H 8.690 8.690 8.528 0.162 RESID 119 (T): N 118.759 118.759 118.175 0.584 RESID 119 (T): HA 3.623 3.623 1.833 1.790 RESID 119 (T): CA 57.088 57.088 58.520 -1.432 RESID 119 (T): H 7.328 7.328 7.811 -0.483 RESID 120 (E): N 124.407 124.407 121.985 2.422 RESID 120 (E): HA 4.120 4.120 3.996 0.124 RESID 120 (E): CA 59.072 59.072 58.383 0.689 RESID 120 (E): H 9.092 9.092 7.226 1.866 RESID 121 (W): N 117.495 117.495 119.093 -1.598 RESID 121 (W): HA 4.653 4.653 4.458 0.195 RESID 121 (W): CA 59.461 59.461 58.052 1.409 RESID 121 (W): CB 26.750 26.750 28.134 -1.384 RESID 121 (W): H 7.251 7.251 7.502 -0.251 RESID 122 (L): N 119.528 119.528 119.397 0.131 RESID 122 (L): HA 4.251 4.251 3.978 0.273 RESID 122 (L): CA 54.500 54.500 56.831 -2.331 RESID 122 (L): CB 38.899 38.899 41.512 -2.613 RESID 122 (L): H 7.019 7.019 6.812 0.207 RESID 123 (D): N 121.832 121.832 116.613 5.219 RESID 123 (D): HA 5.165 5.165 4.335 0.830 RESID 123 (D): CA 55.856 55.856 55.298 0.557 RESID 123 (D): CB 39.372 39.372 40.058 -0.686 RESID 123 (D): H 7.607 7.607 7.866 -0.259 RESID 124 (G): N 110.836 110.836 105.323 5.513 RESID 124 (G): CA 45.023 45.023 46.207 -1.184 RESID 124 (G): H 9.522 9.522 8.680 0.842 RESID 125 (K): N 115.016 115.016 118.340 -3.324 RESID 125 (K): HA 4.109 4.109 4.087 0.022 RESID 125 (K): CA 56.248 56.248 57.031 -0.783 RESID 125 (K): CB 35.389 35.389 32.693 2.696 RESID 125 (K): H 7.727 7.727 8.295 -0.568 RESID 126 (H): N 119.223 119.223 114.627 4.596 RESID 126 (H): HA 4.799 4.799 4.952 -0.153 RESID 126 (H): CA 54.559 54.559 54.568 -0.009 RESID 126 (H): H 7.571 7.571 7.695 -0.124 RESID 127 (V): N 124.730 124.730 121.176 3.554 RESID 127 (V): HA 4.258 4.258 4.391 -0.133 RESID 127 (V): CA 63.647 63.647 61.517 2.130 RESID 127 (V): CB 33.416 33.416 33.064 0.352 RESID 127 (V): H 8.474 8.474 8.775 -0.301 RESID 128 (V): N 132.814 132.814 128.213 4.601 RESID 128 (V): HA 4.150 4.150 4.416 -0.266 RESID 128 (V): CB 31.369 31.369 32.439 -1.070 RESID 128 (V): H 9.470 9.470 8.654 0.816 RESID 129 (F): N 117.478 117.478 121.363 -3.885 RESID 129 (F): HA 5.253 5.253 5.005 0.248 RESID 129 (F): CA 55.907 55.907 56.188 -0.281 RESID 129 (F): CB 42.456 42.456 39.556 2.900 RESID 129 (F): H 8.086 8.086 7.740 0.346 RESID 130 (G): N 110.497 110.497 107.260 3.237 RESID 130 (G): CA 46.394 46.394 45.495 0.899 RESID 130 (G): H 7.297 7.297 7.694 -0.397 RESID 131 (K): N 115.059 115.059 116.471 -1.412 RESID 131 (K): HA 5.207 5.207 4.717 0.490 RESID 131 (K): CA 54.795 54.795 55.704 -0.909 RESID 131 (K): CB 35.852 35.852 35.854 -0.002 RESID 131 (K): H 8.353 8.353 8.077 0.276 RESID 132 (V): N 123.802 123.802 124.234 -0.432 RESID 132 (V): HA 3.888 3.888 3.934 -0.046 RESID 132 (V): CA 63.947 63.947 64.079 -0.132 RESID 132 (V): CB 32.547 32.547 30.650 1.897 RESID 132 (V): H 9.015 9.015 8.496 0.519 RESID 133 (K): N 131.324 131.324 128.421 2.903 RESID 133 (K): HA 4.424 4.424 4.196 0.228 RESID 133 (K): CA 56.659 56.659 56.739 -0.080 RESID 133 (K): CB 33.867 33.867 33.737 0.130 RESID 133 (K): H 9.469 9.469 8.762 0.707 RESID 134 (E): N 118.178 118.178 117.192 0.986 RESID 134 (E): HA 4.559 4.559 4.382 0.177 RESID 134 (E): CA 55.148 55.148 55.917 -0.769 RESID 134 (E): CB 32.736 32.736 32.461 0.275 RESID 134 (E): H 7.543 7.543 7.489 0.054 RESID 135 (G): N 107.767 107.767 110.728 -2.961 RESID 135 (G): CA 45.867 45.867 45.009 0.858 RESID 135 (G): H 8.693 8.693 8.736 -0.043 RESID 136 (M): N 122.307 122.307 119.061 3.246 RESID 136 (M): HA 4.437 4.437 4.066 0.371 RESID 136 (M): CA 56.659 56.659 56.603 0.056 RESID 136 (M): CB 30.025 30.025 31.846 -1.821 RESID 136 (M): H 8.790 8.790 8.562 0.228 RESID 137 (N): N 114.221 114.221 117.331 -3.110 RESID 137 (N): HA 4.450 4.450 4.457 -0.007 RESID 137 (N): CA 55.926 55.926 55.795 0.130 RESID 137 (N): CB 35.817 35.817 37.513 -1.696 RESID 137 (N): H 8.849 8.849 8.580 0.269 RESID 138 (I): N 123.949 123.949 119.507 4.442 RESID 138 (I): HA 3.750 3.750 3.944 -0.194 RESID 138 (I): CA 61.331 61.331 63.447 -2.116 RESID 138 (I): CB 34.340 34.340 36.877 -2.537 RESID 138 (I): H 7.642 7.642 8.192 -0.550 RESID 139 (V): N 121.654 121.654 120.007 1.647 RESID 139 (V): HA 3.844 3.844 3.717 0.127 RESID 139 (V): CA 66.031 66.031 66.565 -0.534 RESID 139 (V): CB 30.976 30.976 31.454 -0.478 RESID 139 (V): H 7.244 7.244 7.272 -0.028 RESID 140 (E): N 117.078 117.078 118.900 -1.822 RESID 140 (E): HA 4.043 4.043 4.051 -0.008 RESID 140 (E): CA 59.162 59.162 59.125 0.037 RESID 140 (E): CB 29.419 29.419 29.638 -0.219 RESID 140 (E): H 8.291 8.291 7.678 0.613 RESID 141 (A): N 120.813 120.813 121.767 -0.954 RESID 141 (A): HA 4.061 4.061 4.057 0.004 RESID 141 (A): CA 54.729 54.729 55.014 -0.285 RESID 141 (A): CB 18.016 18.016 18.628 -0.612 RESID 141 (A): H 7.495 7.495 7.277 0.218 RESID 142 (M): N 117.301 117.301 117.258 0.043 RESID 142 (M): HA 3.938 3.938 4.257 -0.319 RESID 142 (M): CA 59.610 59.610 59.505 0.105 RESID 142 (M): CB 33.678 33.678 32.369 1.309 RESID 142 (M): H 8.259 8.259 7.882 0.377 RESID 143 (E): N 116.052 116.052 118.237 -2.185 RESID 143 (E): HA 3.716 3.716 4.082 -0.366 RESID 143 (E): CA 59.182 59.182 59.368 -0.187 RESID 143 (E): CB 30.271 30.271 29.373 0.898 RESID 143 (E): H 7.832 7.832 7.998 -0.166 RESID 144 (R): N 114.357 114.357 119.262 -4.905 RESID 144 (R): HA 3.922 3.922 4.088 -0.166 RESID 144 (R): CA 57.542 57.542 57.699 -0.157 RESID 144 (R): CB 29.303 29.303 29.636 -0.333 RESID 144 (R): H 7.034 7.034 7.584 -0.550 RESID 145 (F): N 115.146 115.146 117.953 -2.807 RESID 145 (F): HA 4.793 4.793 4.799 -0.006 RESID 145 (F): CA 57.614 57.614 56.157 1.457 RESID 145 (F): CB 38.913 38.913 38.640 0.273 RESID 145 (F): H 7.624 7.624 7.659 -0.035 RESID 146 (G): N 104.498 104.498 107.048 -2.550 RESID 146 (G): CA 44.149 44.149 43.424 0.725 RESID 146 (G): H 7.514 7.514 7.399 0.115 RESID 147 (S): N 109.815 109.815 114.653 -4.838 RESID 147 (S): HA 4.755 4.755 4.695 0.060 RESID 147 (S): CA 58.033 58.033 55.570 2.463 RESID 147 (S): H 8.190 8.190 7.991 0.199 RESID 148 (R): N 119.789 119.789 127.289 -7.500 RESID 148 (R): HA 4.167 4.167 4.271 -0.104 RESID 148 (R): CA 59.491 59.491 56.549 2.942 RESID 148 (R): CB 29.662 29.662 27.817 1.845 RESID 148 (R): H 8.795 8.795 8.964 -0.169 RESID 149 (N): N 111.378 111.378 117.150 -5.772 RESID 149 (N): HA 4.834 4.834 4.680 0.154 RESID 149 (N): CA 52.120 52.120 53.462 -1.342 RESID 149 (N): CB 38.241 38.241 39.795 -1.554 RESID 149 (N): H 7.841 7.841 8.516 -0.675 RESID 150 (G): N 109.893 109.893 107.541 2.352 RESID 150 (G): CA 44.897 44.897 45.409 -0.512 RESID 150 (G): H 8.040 8.040 7.805 0.235 RESID 151 (K): N 119.608 119.608 121.882 -2.274 RESID 151 (K): HA 4.405 4.405 3.657 0.748 RESID 151 (K): CA 57.045 57.045 57.246 -0.201 RESID 151 (K): CB 32.269 32.269 33.097 -0.828 RESID 151 (K): H 7.525 7.525 8.029 -0.504 RESID 152 (T): N 116.317 116.317 110.748 5.569 RESID 152 (T): HA 5.532 5.532 4.527 1.005 RESID 152 (T): CA 59.953 59.953 61.185 -1.232 RESID 152 (T): CB 71.108 71.108 69.936 1.172 RESID 152 (T): H 8.823 8.823 8.164 0.659 RESID 153 (S): N 116.804 116.804 119.193 -2.389 RESID 153 (S): HA 4.456 4.456 4.377 0.079 RESID 153 (S): CA 58.712 58.712 60.566 -1.854 RESID 153 (S): CB 63.477 63.477 63.855 -0.378 RESID 153 (S): H 9.412 9.412 8.748 0.664 RESID 154 (K): N 119.068 119.068 120.559 -1.491 RESID 154 (K): HA 4.532 4.532 4.378 0.154 RESID 154 (K): CA 54.400 54.400 55.484 -1.084 RESID 154 (K): CB 38.406 38.406 34.191 4.215 RESID 154 (K): H 7.527 7.527 7.499 0.028 RESID 155 (K): N 121.541 121.541 121.958 -0.417 RESID 155 (K): HA 4.313 4.313 4.528 -0.215 RESID 155 (K): CA 56.147 56.147 54.971 1.176 RESID 155 (K): CB 31.988 31.988 32.748 -0.760 RESID 155 (K): H 8.791 8.791 8.390 0.401 RESID 156 (I): N 133.980 133.980 129.889 4.091 RESID 156 (I): HA 5.093 5.093 5.032 0.061 RESID 156 (I): CA 59.264 59.264 60.699 -1.435 RESID 156 (I): CB 36.840 36.840 38.456 -1.616 RESID 156 (I): H 9.606 9.606 9.002 0.604 RESID 157 (T): N 116.977 116.977 120.141 -3.164 RESID 157 (T): HA 5.274 5.274 5.050 0.224 RESID 157 (T): CA 59.475 59.475 59.845 -0.370 RESID 157 (T): CB 72.475 72.475 72.276 0.199 RESID 157 (T): H 9.233 9.233 9.083 0.150 RESID 158 (I): N 121.529 121.529 122.179 -0.650 RESID 158 (I): HA 4.242 4.242 4.901 -0.659 RESID 158 (I): CA 60.868 60.868 60.866 0.002 RESID 158 (I): CB 36.790 36.790 37.310 -0.520 RESID 158 (I): H 8.580 8.580 8.230 0.349 RESID 159 (A): N 132.313 132.313 131.973 0.340 RESID 159 (A): HA 4.124 4.124 4.161 -0.037 RESID 159 (A): CA 54.073 54.073 53.974 0.099 RESID 159 (A): CB 19.013 19.013 19.466 -0.453 RESID 159 (A): H 8.873 8.873 8.320 0.553 RESID 160 (D): N 111.257 111.257 115.931 -4.674 RESID 160 (D): HA 4.890 4.890 4.634 0.256 RESID 160 (D): CA 52.639 52.639 53.723 -1.084 RESID 160 (D): CB 43.587 43.587 42.959 0.628 RESID 160 (D): H 8.066 8.066 7.854 0.212 RESID 161 (C): N 115.837 115.837 117.171 -1.334 RESID 161 (C): HA 4.544 4.544 3.437 1.107 RESID 161 (C): CA 55.148 55.148 54.983 0.165 RESID 161 (C): CB 31.137 31.137 30.269 0.868 RESID 161 (C): H 8.591 8.591 8.192 0.399 RESID 162 (G): N 103.888 103.888 107.272 -3.384 RESID 162 (G): CA 45.349 45.349 44.998 0.351 RESID 162 (G): H 6.844 6.844 6.748 0.096 RESID 163 (Q): N 120.718 120.718 120.346 0.372 RESID 163 (Q): HA 5.069 5.069 4.549 0.520 RESID 163 (Q): CA 54.809 54.809 55.968 -1.159 RESID 163 (Q): CB 30.590 30.590 29.439 1.151 RESID 163 (Q): H 9.066 9.066 8.376 0.690 RESID 164 (L): N 125.816 125.816 127.062 -1.246 RESID 164 (L): HA 4.607 4.607 4.428 0.179 RESID 164 (L): CA 54.739 54.739 56.196 -1.457 RESID 164 (L): CB 43.362 43.362 41.919 1.442 RESID 164 (L): H 8.593 8.593 9.115 -0.522 N HA C CA CB H RESID 3 (N): 0.456 0.081 ----- -1.013 -0.881 0.147 RESID 4 (P): ----- 0.337 ----- -0.007 0.385 ----- RESID 5 (T): -0.293 0.756 ----- -0.679 -30.679 0.655 RESID 6 (V): -3.462 -0.165 ----- -0.047 0.780 0.276 RESID 7 (F): -3.919 0.883 ----- 0.639 1.030 0.682 RESID 8 (F): -4.239 0.516 ----- -3.090 1.920 0.809 RESID 9 (D): -1.204 0.888 ----- -1.172 -0.640 0.137 RESID 10 (I): -2.582 0.683 ----- -1.484 0.813 1.109 RESID 11 (A): 0.830 0.516 ----- 0.401 31.717 0.364 RESID 12 (V): -7.646 -0.225 ----- -0.828 0.960 0.345 RESID 13 (D): 0.750 0.048 ----- 0.338 -0.180 0.767 RESID 14 (G): -2.283 ----- ----- -0.218 ----- -0.187 RESID 15 (E): 2.421 0.102 ----- 0.324 0.489 0.395 RESID 16 (P): ----- -0.604 ----- 1.832 30.187 ----- RESID 17 (L): 0.590 0.558 ----- -1.150 1.956 0.791 RESID 18 (G): -2.336 ----- ----- 0.003 ----- -0.052 RESID 19 (R): -0.646 0.889 ----- -0.014 0.191 0.026 RESID 20 (V): 3.591 -0.264 ----- -0.648 2.587 0.793 RESID 21 (S): -1.233 0.346 ----- -0.292 -29.052 0.791 RESID 22 (F): 1.465 -0.045 ----- -1.055 -0.638 0.316 RESID 23 (E): -0.372 0.109 ----- 0.172 1.102 -0.281 RESID 24 (L): -5.768 0.155 ----- -2.698 0.485 0.264 RESID 25 (F): 0.330 0.480 ----- -2.990 -0.500 -0.504 RESID 26 (A): 4.856 -0.593 ----- -0.244 -0.037 0.514 RESID 27 (D): -3.498 -0.311 ----- -1.387 -1.789 0.639 RESID 28 (K): 0.082 0.103 ----- -0.698 1.399 -0.383 RESID 29 (V): -0.797 -0.463 ----- -0.431 1.044 0.210 RESID 30 (P): ----- -0.047 ----- 0.508 -0.520 ----- RESID 31 (K): 5.416 -0.037 ----- 1.654 0.558 2.918 RESID 32 (T): 8.929 0.254 ----- -27.265 -29.916 2.652 RESID 33 (A): 1.113 -0.301 ----- 0.591 -0.146 1.011 RESID 34 (E): -1.178 0.597 ----- -1.929 28.376 -0.416 RESID 35 (N): -2.799 -0.448 ----- 0.270 1.051 -0.390 RESID 36 (F): -3.628 -0.336 ----- 1.517 0.897 -0.813 RESID 37 (R): 0.681 -0.274 ----- 1.393 0.188 0.290 RESID 38 (A): -3.893 -0.056 ----- -0.523 -0.017 0.703 RESID 39 (L): 1.717 -0.101 ----- -0.524 -0.753 0.600 RESID 40 (S): 4.514 0.557 ----- 0.777 0.446 -0.306 RESID 41 (T): -2.447 0.181 ----- -1.593 0.040 0.068 RESID 42 (G): -1.481 ----- ----- 0.009 ----- 0.168 RESID 43 (E): -3.331 0.143 ----- 0.098 0.854 0.283 RESID 44 (K): -1.319 0.406 ----- -3.859 -2.005 1.165 RESID 45 (G): -0.672 ----- ----- -0.823 ----- -0.134 RESID 46 (F): -4.061 0.048 ----- -3.195 0.332 -0.893 RESID 47 (G): -4.706 ----- ----- 0.695 ----- 0.701 RESID 48 (Y): -1.480 -0.127 ----- 2.316 2.286 -0.984 RESID 49 (K): 3.379 -0.127 ----- 2.892 -1.250 1.069 RESID 50 (G): 4.651 ----- ----- -0.633 ----- 0.677 RESID 51 (S): 2.092 0.154 ----- -0.674 -0.458 0.590 RESID 52 (C): -2.898 0.862 ----- -0.737 1.571 1.397 RESID 53 (F): -1.348 0.031 ----- 0.569 -1.796 0.031 RESID 54 (H): -4.019 -0.123 ----- 1.215 0.221 -0.767 RESID 55 (R): 1.970 0.521 ----- -1.106 3.001 -0.956 RESID 56 (I): 3.199 0.200 ----- 0.403 1.260 0.888 RESID 57 (I): -0.286 0.289 ----- -0.160 0.791 0.372 RESID 58 (P): ----- -0.155 ----- -0.296 1.451 ----- RESID 59 (G): 2.274 ----- ----- -0.553 ----- 1.305 RESID 60 (F): -2.957 0.140 ----- -1.558 -3.547 0.133 RESID 61 (M): 0.454 0.288 ----- -0.507 1.049 0.290 RESID 62 (C): -4.541 -0.042 ----- -0.275 29.838 0.119 RESID 63 (Q): 7.813 0.801 ----- -1.358 -1.359 1.397 RESID 64 (G): 2.215 ----- ----- 0.568 ----- -0.769 RESID 65 (G): -2.611 ----- ----- 2.181 ----- 1.798 RESID 66 (D): 4.633 -0.122 ----- -1.794 -2.753 1.699 RESID 67 (F): 3.198 -0.160 ----- -0.899 0.301 -0.904 RESID 68 (T): -4.667 0.213 ----- 0.381 0.842 -0.804 RESID 69 (R): -1.044 0.025 ----- -1.167 30.400 0.694 RESID 70 (H): -6.657 -0.345 ----- 1.494 28.924 -1.744 RESID 71 (N): -6.005 -0.151 ----- -1.624 -0.889 -0.644 RESID 72 (G): 2.837 ----- ----- -1.335 ----- 1.348 RESID 73 (T): -1.939 0.002 ----- 0.588 -29.530 0.078 RESID 74 (G): 1.965 ----- ----- -0.033 ----- 0.558 RESID 75 (G): -1.618 ----- ----- -0.984 ----- -0.147 RESID 76 (K): -8.348 0.264 ----- 0.909 0.117 -0.302 RESID 77 (S): -1.771 0.723 ----- -2.385 -25.223 ----- RESID 78 (I): -3.219 -0.184 ----- 2.396 -0.187 0.398 RESID 79 (Y): 0.193 -0.022 ----- -1.023 -0.053 0.362 RESID 80 (G): -2.256 ----- ----- -1.394 ----- -1.020 RESID 81 (E): -0.586 -0.300 ----- 2.391 -0.131 0.233 RESID 82 (K): ----- 1.625 ----- -1.613 2.595 0.284 RESID 83 (F): 0.465 -0.005 ----- 0.188 0.875 1.776 RESID 84 (E): 0.639 -0.744 ----- 1.142 -1.742 0.883 RESID 85 (D): -2.512 -0.264 ----- -0.869 -1.256 -0.176 RESID 86 (E): 7.564 -0.403 ----- 2.884 0.525 0.606 RESID 87 (N): -5.795 0.230 ----- 0.500 0.266 -0.513 RESID 88 (F): -1.432 0.930 ----- -0.043 0.122 0.300 RESID 89 (I): -0.690 -0.178 ----- 0.561 1.276 0.644 RESID 90 (L): -3.191 0.108 ----- 0.866 1.169 -0.098 RESID 91 (K): -2.580 0.498 ----- -1.468 0.926 0.087 RESID 92 (H): 1.769 0.003 ----- -0.305 -2.017 2.311 RESID 93 (T): -3.473 -0.431 ----- 2.284 -0.477 -0.419 RESID 94 (G): -1.793 ----- ----- 1.338 ----- 0.182 RESID 95 (P): ----- -0.903 ----- -0.044 29.367 ----- RESID 96 (G): 1.768 ----- ----- -0.854 ----- 0.778 RESID 97 (I): 0.722 -0.383 ----- 0.196 -1.075 -0.616 RESID 98 (L): 1.985 0.005 ----- -0.222 -1.202 -0.218 RESID 99 (S): 5.499 0.379 ----- -2.424 0.539 0.102 RESID 100 (M): 1.333 0.592 ----- 0.229 -4.841 0.000 RESID 101 (A): 1.268 -0.246 ----- 0.344 -2.707 -0.352 RESID 102 (N): -4.314 -0.178 ----- -0.376 0.872 -0.856 RESID 103 (A): 0.830 0.170 ----- -2.320 -0.061 0.561 RESID 104 (G): -0.195 ----- ----- -1.581 ----- -0.439 RESID 105 (P): ----- -0.152 ----- 0.612 0.277 ----- RESID 106 (N): 1.308 -0.506 ----- -0.411 -0.691 0.529 RESID 107 (T): 2.589 0.653 ----- -3.324 -28.721 1.481 RESID 108 (N): 0.954 -0.463 ----- 1.232 0.046 -0.192 RESID 109 (G): 0.861 ----- ----- 0.788 ----- 1.087 RESID 110 (S): 0.666 0.099 ----- -0.624 1.637 0.308 RESID 111 (Q): 3.979 1.067 ----- 2.732 3.088 0.545 RESID 112 (F): -0.045 1.810 ----- -1.413 3.911 0.944 RESID 113 (F): 3.078 0.590 ----- -1.234 1.258 2.268 RESID 114 (I): -2.172 0.242 ----- -0.628 1.444 0.279 RESID 115 (C): -2.929 0.418 ----- 0.460 31.808 1.093 RESID 116 (T): -2.191 0.177 ----- -2.878 -2.226 0.596 RESID 117 (A): -0.687 -0.156 ----- -0.163 1.227 0.229 RESID 118 (K): -1.255 -0.188 ----- 0.310 1.220 0.162 RESID 119 (T): 0.584 1.790 ----- -1.432 ----- -0.483 RESID 120 (E): 2.422 0.124 ----- 0.689 ----- 1.866 RESID 121 (W): -1.598 0.195 ----- 1.409 -1.384 -0.251 RESID 122 (L): 0.131 0.273 ----- -2.331 -2.613 0.207 RESID 123 (D): 5.219 0.830 ----- 0.557 -0.686 -0.259 RESID 124 (G): 5.513 ----- ----- -1.184 ----- 0.842 RESID 125 (K): -3.324 0.022 ----- -0.783 2.696 -0.568 RESID 126 (H): 4.596 -0.153 ----- -0.009 ----- -0.124 RESID 127 (V): 3.554 -0.133 ----- 2.130 0.352 -0.301 RESID 128 (V): 4.601 -0.266 ----- ----- -1.070 0.816 RESID 129 (F): -3.885 0.248 ----- -0.281 2.900 0.346 RESID 130 (G): 3.237 ----- ----- 0.899 ----- -0.397 RESID 131 (K): -1.412 0.490 ----- -0.909 -0.002 0.276 RESID 132 (V): -0.432 -0.046 ----- -0.132 1.897 0.519 RESID 133 (K): 2.903 0.228 ----- -0.080 0.130 0.707 RESID 134 (E): 0.986 0.177 ----- -0.769 0.275 0.054 RESID 135 (G): -2.961 ----- ----- 0.858 ----- -0.043 RESID 136 (M): 3.246 0.371 ----- 0.056 -1.821 0.228 RESID 137 (N): -3.110 -0.007 ----- 0.130 -1.696 0.269 RESID 138 (I): 4.442 -0.194 ----- -2.116 -2.537 -0.550 RESID 139 (V): 1.647 0.127 ----- -0.534 -0.478 -0.028 RESID 140 (E): -1.822 -0.008 ----- 0.037 -0.219 0.613 RESID 141 (A): -0.954 0.004 ----- -0.285 -0.612 0.218 RESID 142 (M): 0.043 -0.319 ----- 0.105 1.309 0.377 RESID 143 (E): -2.185 -0.366 ----- -0.187 0.898 -0.166 RESID 144 (R): -4.905 -0.166 ----- -0.157 -0.333 -0.550 RESID 145 (F): -2.807 -0.006 ----- 1.457 0.273 -0.035 RESID 146 (G): -2.550 ----- ----- 0.725 ----- 0.115 RESID 147 (S): -4.838 0.060 ----- 2.463 ----- 0.199 RESID 148 (R): -7.500 -0.104 ----- 2.942 1.845 -0.169 RESID 149 (N): -5.772 0.154 ----- -1.342 -1.554 -0.675 RESID 150 (G): 2.352 ----- ----- -0.512 ----- 0.235 RESID 151 (K): -2.274 0.748 ----- -0.201 -0.828 -0.504 RESID 152 (T): 5.569 1.005 ----- -1.232 1.172 0.659 RESID 153 (S): -2.389 0.079 ----- -1.854 -0.378 0.664 RESID 154 (K): -1.491 0.154 ----- -1.084 4.215 0.028 RESID 155 (K): -0.417 -0.215 ----- 1.176 -0.760 0.401 RESID 156 (I): 4.091 0.061 ----- -1.435 -1.616 0.604 RESID 157 (T): -3.164 0.224 ----- -0.370 0.199 0.150 RESID 158 (I): -0.650 -0.659 ----- 0.002 -0.520 0.349 RESID 159 (A): 0.340 -0.037 ----- 0.099 -0.453 0.553 RESID 160 (D): -4.674 0.256 ----- -1.084 0.628 0.212 RESID 161 (C): -1.334 1.107 ----- 0.165 0.868 0.399 RESID 162 (G): -3.384 ----- ----- 0.351 ----- 0.096 RESID 163 (Q): 0.372 0.520 ----- -1.159 1.151 0.690 RESID 164 (L): -1.246 0.179 ----- -1.457 1.442 -0.522 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 155 Average Difference: 0.404 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 186 Average Difference: -0.145 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.510 ppm Count: 162 Average Difference: 0.398 +/- 2.486 ppm DATA CS_STAT_INFO CB RMS: 9.595 ppm Count: 136 Average Difference: -0.641 +/- 9.609 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 155 Average Difference: -0.283 +/- 0.720 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.332 -0.156 RESID 2 (V): CA 61.492 61.492 62.138 -0.646 RESID 2 (V): CB 33.126 33.126 33.573 -0.447 RESID 3 (N): N 126.515 126.515 124.679 1.836 RESID 3 (N): HA 5.137 5.137 5.169 -0.032 RESID 3 (N): CA 51.008 51.008 50.976 0.032 RESID 3 (N): CB 37.799 37.799 39.338 -1.539 RESID 3 (N): H 8.600 8.600 8.524 0.076 RESID 4 (P): HA 4.753 4.753 4.439 0.314 RESID 4 (P): CA 62.669 62.669 62.817 -0.148 RESID 4 (P): CB 33.138 33.138 32.599 0.539 RESID 5 (T): N 114.826 114.826 116.055 -1.229 RESID 5 (T): HA 5.716 5.716 4.888 0.828 RESID 5 (T): CA 60.698 60.698 61.548 -0.850 RESID 5 (T): CB 41.142 41.142 72.225 -31.083 RESID 5 (T): H 8.771 8.771 8.090 0.681 RESID 6 (V): N 120.113 120.113 122.672 -2.559 RESID 6 (V): HA 5.339 5.339 5.425 -0.086 RESID 6 (V): CA 58.797 58.797 59.121 -0.324 RESID 6 (V): CB 36.135 36.135 35.102 1.033 RESID 6 (V): H 8.741 8.741 8.179 0.562 RESID 7 (F): N 118.968 118.968 122.489 -3.521 RESID 7 (F): HA 5.895 5.895 5.139 0.756 RESID 7 (F): CA 55.688 55.688 55.120 0.568 RESID 7 (F): CB 43.043 43.043 41.796 1.247 RESID 7 (F): H 8.954 8.954 8.283 0.671 RESID 8 (F): N 116.774 116.774 119.902 -3.128 RESID 8 (F): HA 5.317 5.317 4.706 0.611 RESID 8 (F): CA 53.423 53.423 57.418 -3.995 RESID 8 (F): CB 42.870 42.870 41.740 1.130 RESID 8 (F): H 9.540 9.540 8.467 1.073 RESID 9 (D): N 123.959 123.959 124.992 -1.033 RESID 9 (D): HA 5.533 5.533 4.653 0.880 RESID 9 (D): CA 54.765 54.765 55.375 -0.610 RESID 9 (D): CB 41.313 41.313 41.216 0.097 RESID 9 (D): H 9.266 9.266 9.170 0.096 RESID 10 (I): N 124.122 124.122 124.911 -0.789 RESID 10 (I): HA 5.172 5.172 4.472 0.700 RESID 10 (I): CA 58.159 58.159 60.262 -2.103 RESID 10 (I): CB 37.703 37.703 37.786 -0.083 RESID 10 (I): H 9.030 9.030 7.836 1.194 RESID 11 (A): N 132.244 132.244 130.052 2.192 RESID 11 (A): HA 5.165 5.165 4.953 0.212 RESID 11 (A): CA 50.664 50.664 50.301 0.363 RESID 11 (A): CB 52.561 52.561 23.137 29.424 RESID 11 (A): H 9.603 9.603 8.990 0.613 RESID 12 (V): N 118.199 118.199 120.828 -2.629 RESID 12 (V): HA 4.511 4.511 4.619 -0.108 RESID 12 (V): CA 60.426 60.426 61.722 -1.296 RESID 12 (V): CB 33.181 33.181 33.299 -0.118 RESID 12 (V): H 8.943 8.943 8.751 0.192 RESID 13 (D): N 130.748 130.748 128.728 2.020 RESID 13 (D): HA 4.320 4.320 4.282 0.038 RESID 13 (D): CA 55.826 55.826 55.661 0.165 RESID 13 (D): CB 39.835 39.835 40.193 -0.358 RESID 13 (D): H 9.846 9.846 8.918 0.928 RESID 14 (G): N 101.493 101.493 103.729 -2.236 RESID 14 (G): CA 45.082 45.082 44.982 0.100 RESID 14 (G): H 8.558 8.558 8.566 -0.008 RESID 15 (E): N 123.014 123.014 123.891 -0.877 RESID 15 (E): HA 4.836 4.836 4.677 0.159 RESID 15 (E): CA 52.753 52.753 52.882 -0.129 RESID 15 (E): CB 30.236 30.236 30.163 0.073 RESID 15 (E): H 8.046 8.046 7.644 0.402 RESID 16 (P): HA 4.176 4.176 4.598 -0.422 RESID 16 (P): CA 64.546 64.546 62.975 1.571 RESID 16 (P): CB 62.111 62.111 32.335 29.776 RESID 17 (L): N 125.784 125.784 123.829 1.955 RESID 17 (L): HA 4.687 4.687 4.090 0.597 RESID 17 (L): CA 55.348 55.348 56.679 -1.331 RESID 17 (L): CB 44.157 44.157 42.504 1.653 RESID 17 (L): H 9.189 9.189 8.625 0.564 RESID 18 (G): N 102.200 102.200 103.691 -1.491 RESID 18 (G): CA 44.969 44.969 44.607 0.362 RESID 18 (G): H 7.256 7.256 7.463 -0.207 RESID 19 (R): N 120.995 120.995 123.308 -2.313 RESID 19 (R): HA 5.622 5.622 4.723 0.899 RESID 19 (R): CA 55.015 55.015 54.805 0.210 RESID 19 (R): CB 33.340 33.340 33.035 0.305 RESID 19 (R): H 8.320 8.320 8.325 -0.005 RESID 20 (V): N 126.616 126.616 125.192 1.424 RESID 20 (V): HA 4.603 4.603 4.911 -0.308 RESID 20 (V): CA 59.941 59.941 60.757 -0.816 RESID 20 (V): CB 34.883 34.883 32.697 2.186 RESID 20 (V): H 9.364 9.364 8.606 0.758 RESID 21 (S): N 120.061 120.061 120.998 -0.937 RESID 21 (S): HA 5.515 5.515 5.092 0.423 RESID 21 (S): CA 55.317 55.317 55.615 -0.298 RESID 21 (S): CB 36.773 36.773 65.661 -28.888 RESID 21 (S): H 8.768 8.768 7.822 0.946 RESID 22 (F): N 118.878 118.878 117.663 1.215 RESID 22 (F): HA 5.237 5.237 5.237 -0.000 RESID 22 (F): CA 55.688 55.688 56.833 -1.145 RESID 22 (F): CB 42.574 42.574 42.812 -0.238 RESID 22 (F): H 9.508 9.508 9.020 0.488 RESID 23 (E): N 122.926 122.926 124.056 -1.130 RESID 23 (E): HA 4.749 4.749 4.589 0.160 RESID 23 (E): CA 54.949 54.949 55.049 -0.100 RESID 23 (E): CB 31.629 31.629 30.307 1.322 RESID 23 (E): H 8.740 8.740 9.031 -0.291 RESID 24 (L): N 122.262 122.262 127.887 -5.625 RESID 24 (L): HA 4.697 4.697 4.607 0.090 RESID 24 (L): CA 51.551 51.551 54.359 -2.808 RESID 24 (L): CB 43.120 43.120 42.749 0.371 RESID 24 (L): H 8.185 8.185 8.029 0.156 RESID 25 (F): N 124.423 124.423 123.916 0.507 RESID 25 (F): HA 5.108 5.108 4.556 0.552 RESID 25 (F): CA 54.290 54.290 57.671 -3.381 RESID 25 (F): CB 35.961 35.961 36.575 -0.615 RESID 25 (F): H 8.815 8.815 9.459 -0.644 RESID 26 (A): N 128.683 128.683 125.248 3.435 RESID 26 (A): HA 3.771 3.771 4.319 -0.548 RESID 26 (A): CA 54.286 54.286 54.369 -0.083 RESID 26 (A): CB 18.625 18.625 18.412 0.213 RESID 26 (A): H 8.433 8.433 8.198 0.235 RESID 27 (D): N 114.069 114.069 118.218 -4.149 RESID 27 (D): HA 4.243 4.243 4.559 -0.316 RESID 27 (D): CA 55.328 55.328 56.555 -1.227 RESID 27 (D): CB 38.855 38.855 41.072 -2.217 RESID 27 (D): H 9.052 9.052 8.253 0.799 RESID 28 (K): N 117.763 117.763 117.166 0.597 RESID 28 (K): HA 4.571 4.571 4.458 0.113 RESID 28 (K): CA 56.232 56.232 56.914 -0.682 RESID 28 (K): CB 35.922 35.922 34.634 1.288 RESID 28 (K): H 7.545 7.545 7.847 -0.302 RESID 29 (V): N 114.212 114.212 114.070 0.142 RESID 29 (V): HA 4.451 4.451 4.891 -0.440 RESID 29 (V): CA 58.089 58.089 58.489 -0.400 RESID 29 (V): CB 31.745 31.745 31.284 0.461 RESID 29 (V): H 8.368 8.368 8.208 0.160 RESID 30 (P): HA 4.395 4.395 4.426 -0.031 RESID 30 (P): CA 66.083 66.083 65.894 0.189 RESID 30 (P): CB 31.304 31.304 31.844 -0.540 RESID 31 (K): N 123.500 123.500 117.876 5.624 RESID 31 (K): HA 4.007 4.007 4.036 -0.029 RESID 31 (K): CA 60.356 60.356 58.953 1.403 RESID 31 (K): CB 32.279 32.279 31.754 0.525 RESID 31 (K): H 10.663 10.663 8.307 2.356 RESID 32 (T): N 123.707 123.707 114.046 9.661 RESID 32 (T): HA 3.988 3.988 3.962 0.026 RESID 32 (T): CA 37.678 37.678 65.366 -27.688 RESID 32 (T): CB 38.883 38.883 68.841 -29.957 RESID 32 (T): H 10.283 10.283 7.544 2.739 RESID 33 (A): N 125.366 125.366 124.929 0.437 RESID 33 (A): HA 4.037 4.037 4.289 -0.252 RESID 33 (A): CA 55.867 55.867 55.389 0.478 RESID 33 (A): CB 18.235 18.235 18.329 -0.094 RESID 33 (A): H 9.281 9.281 8.430 0.851 RESID 34 (E): N 117.040 117.040 117.817 -0.777 RESID 34 (E): HA 4.509 4.509 3.901 0.608 RESID 34 (E): CA 57.886 57.886 59.745 -1.859 RESID 34 (E): CB 57.903 57.903 29.439 28.464 RESID 34 (E): H 8.027 8.027 8.528 -0.501 RESID 35 (N): N 115.398 115.398 118.288 -2.890 RESID 35 (N): HA 4.054 4.054 4.474 -0.420 RESID 35 (N): CA 56.631 56.631 56.656 -0.025 RESID 35 (N): CB 39.465 39.465 38.401 1.065 RESID 35 (N): H 7.139 7.139 7.411 -0.272 RESID 36 (F): N 117.607 117.607 120.536 -2.929 RESID 36 (F): HA 4.109 4.109 4.276 -0.167 RESID 36 (F): CA 61.391 61.391 60.745 0.646 RESID 36 (F): CB 40.013 40.013 39.219 0.794 RESID 36 (F): H 7.012 7.012 7.677 -0.665 RESID 37 (R): N 120.804 120.804 120.007 0.797 RESID 37 (R): HA 3.632 3.632 3.935 -0.303 RESID 37 (R): CA 60.381 60.381 59.607 0.774 RESID 37 (R): CB 29.860 29.860 30.280 -0.420 RESID 37 (R): H 8.935 8.935 8.810 0.125 RESID 38 (A): N 118.869 118.869 122.185 -3.316 RESID 38 (A): HA 4.069 4.069 4.122 -0.053 RESID 38 (A): CA 54.340 54.340 55.051 -0.711 RESID 38 (A): CB 18.235 18.235 18.238 -0.003 RESID 38 (A): H 8.687 8.687 8.269 0.418 RESID 39 (L): N 120.488 120.488 118.044 2.444 RESID 39 (L): HA 3.744 3.744 3.956 -0.212 RESID 39 (L): CA 57.115 57.115 57.041 0.074 RESID 39 (L): CB 41.026 41.026 42.012 -0.986 RESID 39 (L): H 8.173 8.173 7.762 0.411 RESID 40 (S): N 118.952 118.952 114.255 4.697 RESID 40 (S): HA 4.444 4.444 3.758 0.686 RESID 40 (S): CA 62.334 62.334 61.465 0.869 RESID 40 (S): CB 62.884 62.884 62.739 0.145 RESID 40 (S): H 7.900 7.900 8.088 -0.188 RESID 41 (T): N 108.208 108.208 111.809 -3.601 RESID 41 (T): HA 4.288 4.288 4.070 0.218 RESID 41 (T): CA 62.810 62.810 64.813 -2.003 RESID 41 (T): CB 69.221 69.221 69.412 -0.191 RESID 41 (T): H 7.974 7.974 8.267 -0.293 RESID 42 (G): N 108.122 108.122 109.875 -1.753 RESID 42 (G): CA 45.757 45.757 45.483 0.274 RESID 42 (G): H 7.582 7.582 7.772 -0.190 RESID 43 (E): N 118.454 118.454 122.199 -3.745 RESID 43 (E): HA 4.120 4.120 3.969 0.151 RESID 43 (E): CA 58.357 58.357 58.715 -0.358 RESID 43 (E): CB 29.942 29.942 29.106 0.836 RESID 43 (E): H 8.009 8.009 7.733 0.276 RESID 44 (K): N 118.055 118.055 119.260 -1.205 RESID 44 (K): HA 4.281 4.281 4.072 0.209 RESID 44 (K): CA 54.120 54.120 56.858 -2.738 RESID 44 (K): CB 30.296 30.296 32.613 -2.317 RESID 44 (K): H 9.102 9.102 7.679 1.423 RESID 45 (G): N 105.305 105.305 105.580 -0.275 RESID 45 (G): CA 44.531 44.531 45.205 -0.674 RESID 45 (G): H 7.939 7.939 8.197 -0.258 RESID 46 (F): N 113.461 113.461 116.310 -2.849 RESID 46 (F): HA 4.624 4.624 5.094 -0.470 RESID 46 (F): CA 53.881 53.881 55.359 -1.478 RESID 46 (F): CB 39.468 39.468 40.114 -0.646 RESID 46 (F): H 6.413 6.413 7.342 -0.929 RESID 47 (G): N 104.416 104.416 106.225 -1.809 RESID 47 (G): CA 45.458 45.458 45.253 0.205 RESID 47 (G): H 7.686 7.686 8.362 -0.676 RESID 48 (Y): N 113.530 113.530 115.182 -1.652 RESID 48 (Y): HA 4.208 4.208 4.018 0.190 RESID 48 (Y): CA 57.039 57.039 54.690 2.349 RESID 48 (Y): CB 38.419 38.419 37.964 0.455 RESID 48 (Y): H 6.887 6.887 8.029 -1.142 RESID 49 (K): N 124.631 124.631 121.806 2.825 RESID 49 (K): HA 3.595 3.595 3.550 0.045 RESID 49 (K): CA 60.882 60.882 57.926 2.956 RESID 49 (K): CB 31.168 31.168 31.787 -0.619 RESID 49 (K): H 8.474 8.474 7.220 1.254 RESID 50 (G): N 117.591 117.591 112.757 4.834 RESID 50 (G): CA 45.041 45.041 45.338 -0.297 RESID 50 (G): H 9.482 9.482 8.862 0.620 RESID 51 (S): N 116.156 116.156 114.032 2.124 RESID 51 (S): HA 4.658 4.658 4.911 -0.253 RESID 51 (S): CA 58.682 58.682 58.035 0.647 RESID 51 (S): CB 64.607 64.607 65.296 -0.689 RESID 51 (S): H 8.397 8.397 8.012 0.385 RESID 52 (C): N 114.800 114.800 116.119 -1.319 RESID 52 (C): HA 5.895 5.895 5.235 0.660 RESID 52 (C): CA 55.965 55.965 56.723 -0.758 RESID 52 (C): CB 31.719 31.719 30.770 0.949 RESID 52 (C): H 9.858 9.858 8.684 1.174 RESID 53 (F): N 122.839 122.839 121.544 1.295 RESID 53 (F): HA 4.853 4.853 4.960 -0.107 RESID 53 (F): CA 58.083 58.083 57.737 0.346 RESID 53 (F): CB 38.728 38.728 41.112 -2.384 RESID 53 (F): H 8.702 8.702 8.583 0.119 RESID 54 (H): N 119.944 119.944 122.067 -2.123 RESID 54 (H): HA 4.706 4.706 4.838 -0.132 RESID 54 (H): CA 56.985 56.985 55.692 1.293 RESID 54 (H): CB 31.344 31.344 31.093 0.251 RESID 54 (H): H 7.623 7.623 8.701 -1.078 RESID 55 (R): N 122.758 122.758 120.623 2.135 RESID 55 (R): HA 5.099 5.099 4.575 0.524 RESID 55 (R): CA 54.703 54.703 56.370 -1.667 RESID 55 (R): CB 33.771 33.771 30.598 3.173 RESID 55 (R): H 7.031 7.031 8.140 -1.109 RESID 56 (I): N 126.170 126.170 123.182 2.988 RESID 56 (I): HA 4.589 4.589 4.379 0.210 RESID 56 (I): CA 61.451 61.451 60.955 0.496 RESID 56 (I): CB 41.632 41.632 41.105 0.527 RESID 56 (I): H 9.166 9.166 8.056 1.110 RESID 57 (I): N 127.731 127.731 126.974 0.757 RESID 57 (I): HA 5.197 5.197 4.928 0.269 RESID 57 (I): CA 57.614 57.614 57.514 0.100 RESID 57 (I): CB 40.015 40.015 39.767 0.248 RESID 57 (I): H 8.718 8.718 8.534 0.184 RESID 58 (P): HA 4.324 4.324 4.504 -0.180 RESID 58 (P): CA 62.949 62.949 63.067 -0.118 RESID 58 (P): CB 31.911 31.911 30.117 1.794 RESID 59 (G): N 113.877 113.877 109.149 4.728 RESID 59 (G): CA 45.178 45.178 45.669 -0.491 RESID 59 (G): H 9.679 9.679 8.184 1.495 RESID 60 (F): N 118.955 118.955 121.288 -2.333 RESID 60 (F): HA 5.093 5.093 5.071 0.022 RESID 60 (F): CA 56.745 56.745 58.325 -1.579 RESID 60 (F): CB 39.693 39.693 42.382 -2.689 RESID 60 (F): H 8.095 8.095 7.944 0.151 RESID 61 (M): N 110.963 110.963 111.394 -0.431 RESID 61 (M): HA 5.311 5.311 4.899 0.412 RESID 61 (M): CA 54.802 54.802 55.386 -0.584 RESID 61 (M): CB 34.892 34.892 33.821 1.071 RESID 61 (M): H 8.088 8.088 7.916 0.172 RESID 62 (C): N 114.627 114.627 118.956 -4.329 RESID 62 (C): HA 4.873 4.873 5.030 -0.157 RESID 62 (C): CA 57.335 57.335 56.870 0.465 RESID 62 (C): CB 60.060 60.060 30.577 29.483 RESID 62 (C): H 8.474 8.474 8.193 0.281 RESID 63 (Q): N 126.463 126.463 118.183 8.280 RESID 63 (Q): HA 5.376 5.376 4.238 1.138 RESID 63 (Q): CA 54.524 54.524 55.546 -1.022 RESID 63 (Q): CB 30.400 30.400 31.799 -1.399 RESID 63 (Q): H 9.651 9.651 8.250 1.401 RESID 64 (G): N 110.531 110.531 108.653 1.878 RESID 64 (G): CA 44.400 44.400 43.754 0.646 RESID 64 (G): H 7.352 7.352 8.585 -1.233 RESID 65 (G): N 105.572 105.572 107.645 -2.073 RESID 65 (G): CA 46.425 46.425 43.771 2.654 RESID 65 (G): H 9.292 9.292 7.854 1.438 RESID 66 (D): N 123.656 123.656 119.686 3.970 RESID 66 (D): HA 4.290 4.290 4.516 -0.226 RESID 66 (D): CA 51.505 51.505 54.774 -3.269 RESID 66 (D): CB 38.702 38.702 41.724 -3.022 RESID 66 (D): H 9.910 9.910 8.492 1.418 RESID 67 (F): N 115.914 115.914 110.220 5.694 RESID 67 (F): HA 4.597 4.597 4.780 -0.183 RESID 67 (F): CA 55.784 55.784 57.842 -2.058 RESID 67 (F): CB 39.357 39.357 39.389 -0.032 RESID 67 (F): H 6.624 6.624 8.063 -1.439 RESID 68 (T): N 108.853 108.853 118.489 -9.636 RESID 68 (T): HA 4.638 4.638 4.234 0.404 RESID 68 (T): CA 61.621 61.621 62.260 -0.639 RESID 68 (T): CB 68.789 68.789 67.722 1.067 RESID 68 (T): H 7.320 7.320 8.073 -0.753 RESID 69 (R): N 121.780 121.780 120.722 1.058 RESID 69 (R): HA 4.362 4.362 4.423 -0.061 RESID 69 (R): CA 55.028 55.028 56.662 -1.634 RESID 69 (R): CB 61.533 61.533 30.699 30.834 RESID 69 (R): H 8.655 8.655 7.963 0.692 RESID 70 (H): N 112.009 112.009 119.057 -7.048 RESID 70 (H): HA 4.398 4.398 4.575 -0.177 RESID 70 (H): CA 57.135 57.135 58.590 -1.455 RESID 70 (H): CB 58.434 58.434 31.179 27.255 RESID 70 (H): H 6.838 6.838 8.344 -1.506 RESID 71 (N): N 112.340 112.340 116.141 -3.801 RESID 71 (N): HA 4.595 4.595 4.735 -0.140 RESID 71 (N): CA 52.160 52.160 53.010 -0.850 RESID 71 (N): CB 38.707 38.707 38.601 0.106 RESID 71 (N): H 7.519 7.519 8.498 -0.979 RESID 72 (G): N 110.239 110.239 107.298 2.941 RESID 72 (G): CA 44.573 44.573 46.157 -1.584 RESID 72 (G): H 9.619 9.619 8.514 1.105 RESID 73 (T): N 111.802 111.802 114.120 -2.318 RESID 73 (T): HA 4.487 4.487 4.443 0.044 RESID 73 (T): CA 62.070 62.070 61.772 0.298 RESID 73 (T): CB 40.762 40.762 69.011 -28.249 RESID 73 (T): H 7.930 7.930 7.526 0.405 RESID 74 (G): N 113.668 113.668 109.289 4.379 RESID 74 (G): CA 44.908 44.908 44.963 -0.055 RESID 74 (G): H 8.669 8.669 7.921 0.748 RESID 75 (G): N 108.813 108.813 108.768 0.045 RESID 75 (G): CA 43.037 43.037 43.550 -0.513 RESID 75 (G): H 8.066 8.066 7.673 0.393 RESID 76 (K): N 115.526 115.526 118.123 -2.597 RESID 76 (K): HA 4.585 4.585 3.938 0.647 RESID 76 (K): CA 55.707 55.707 57.057 -1.350 RESID 76 (K): CB 34.515 34.515 32.092 2.423 RESID 76 (K): H 6.981 6.981 8.067 -1.086 RESID 77 (S): N 114.105 114.105 114.865 -0.760 RESID 77 (S): HA 5.185 5.185 4.451 0.734 RESID 77 (S): CA 56.816 56.816 59.799 -2.983 RESID 77 (S): CB 38.963 38.963 64.398 -25.435 RESID 78 (I): N 110.963 110.963 115.584 -4.621 RESID 78 (I): HA 4.170 4.170 4.572 -0.402 RESID 78 (I): CA 63.517 63.517 61.120 2.397 RESID 78 (I): CB 37.308 37.308 37.623 -0.315 RESID 78 (I): H 8.557 8.557 8.183 0.374 RESID 79 (Y): N 120.472 120.472 120.921 -0.449 RESID 79 (Y): HA 4.667 4.667 4.555 0.112 RESID 79 (Y): CA 56.147 56.147 58.985 -2.838 RESID 79 (Y): CB 38.725 38.725 39.692 -0.967 RESID 79 (Y): H 8.007 8.007 7.915 0.092 RESID 80 (G): N 106.402 106.402 106.517 -0.115 RESID 80 (G): CA 43.748 43.748 45.635 -1.887 RESID 80 (G): H 7.115 7.115 8.443 -1.328 RESID 81 (E): N 122.838 122.838 119.835 3.003 RESID 81 (E): HA 3.946 3.946 4.559 -0.613 RESID 81 (E): CA 60.138 60.138 56.695 3.443 RESID 81 (E): CB 30.108 30.108 31.384 -1.276 RESID 81 (E): H 8.878 8.878 8.537 0.341 RESID 82 (K): HA 5.525 5.525 4.560 0.965 RESID 82 (K): CA 53.775 53.775 56.033 -2.258 RESID 82 (K): CB 36.311 36.311 34.440 1.871 RESID 82 (K): H 7.799 7.799 7.561 0.238 RESID 83 (F): N 116.432 116.432 118.702 -2.270 RESID 83 (F): HA 4.945 4.945 4.846 0.099 RESID 83 (F): CA 55.737 55.737 55.411 0.326 RESID 83 (F): CB 41.294 41.294 41.301 -0.007 RESID 83 (F): H 9.147 9.147 8.429 0.718 RESID 84 (E): N 119.352 119.352 118.679 0.673 RESID 84 (E): HA 3.802 3.802 4.055 -0.253 RESID 84 (E): CA 56.197 56.197 55.275 0.922 RESID 84 (E): CB 29.105 29.105 30.901 -1.796 RESID 84 (E): H 9.252 9.252 8.293 0.959 RESID 85 (D): N 118.583 118.583 121.804 -3.221 RESID 85 (D): HA 4.226 4.226 4.256 -0.030 RESID 85 (D): CA 53.974 53.974 55.623 -1.649 RESID 85 (D): CB 40.785 40.785 42.020 -1.235 RESID 85 (D): H 8.593 8.593 8.507 0.086 RESID 86 (E): N 131.488 131.488 124.812 6.676 RESID 86 (E): HA 3.795 3.795 4.147 -0.352 RESID 86 (E): CA 60.273 60.273 57.718 2.555 RESID 86 (E): CB 31.639 31.639 30.912 0.727 RESID 86 (E): H 9.461 9.461 8.806 0.655 RESID 87 (N): N 106.549 106.549 112.917 -6.368 RESID 87 (N): HA 4.130 4.130 3.966 0.164 RESID 87 (N): CA 52.589 52.589 51.780 0.809 RESID 87 (N): CB 39.349 39.349 39.913 -0.564 RESID 87 (N): H 7.044 7.044 7.648 -0.604 RESID 88 (F): N 112.731 112.731 114.250 -1.519 RESID 88 (F): HA 5.927 5.927 4.892 1.035 RESID 88 (F): CA 55.688 55.688 55.925 -0.236 RESID 88 (F): CB 38.820 38.820 38.532 0.287 RESID 88 (F): H 8.319 8.319 8.016 0.303 RESID 89 (I): N 119.556 119.556 120.495 -0.939 RESID 89 (I): HA 3.652 3.652 3.870 -0.218 RESID 89 (I): CA 64.887 64.887 63.943 0.944 RESID 89 (I): CB 38.939 38.939 37.758 1.181 RESID 89 (I): H 8.302 8.302 7.902 0.400 RESID 90 (L): N 116.951 116.951 120.855 -3.904 RESID 90 (L): HA 4.456 4.456 4.347 0.109 RESID 90 (L): CA 54.185 54.185 53.362 0.823 RESID 90 (L): CB 41.910 41.910 41.028 0.882 RESID 90 (L): H 7.746 7.746 7.797 -0.051 RESID 91 (K): N 118.722 118.722 121.944 -3.222 RESID 91 (K): HA 4.628 4.628 4.188 0.440 RESID 91 (K): CA 54.315 54.315 55.514 -1.199 RESID 91 (K): CB 34.550 34.550 33.738 0.812 RESID 91 (K): H 8.057 8.057 8.149 -0.092 RESID 92 (H): N 122.221 122.221 121.795 0.426 RESID 92 (H): HA 4.342 4.342 4.316 0.026 RESID 92 (H): CA 56.756 56.756 57.151 -0.395 RESID 92 (H): CB 25.895 25.895 27.926 -2.031 RESID 92 (H): H 10.706 10.706 8.403 2.303 RESID 93 (T): N 110.178 110.178 117.082 -6.904 RESID 93 (T): HA 4.004 4.004 4.238 -0.234 RESID 93 (T): CA 63.018 63.018 62.783 0.235 RESID 93 (T): CB 69.341 69.341 70.126 -0.785 RESID 93 (T): H 7.261 7.261 7.811 -0.550 RESID 94 (G): N 106.990 106.990 108.892 -1.902 RESID 94 (G): CA 45.454 45.454 43.595 1.859 RESID 94 (G): H 7.489 7.489 7.887 -0.398 RESID 95 (P): HA 3.804 3.804 4.232 -0.428 RESID 95 (P): CA 62.539 62.539 62.774 -0.235 RESID 95 (P): CB 61.952 61.952 32.669 29.283 RESID 96 (G): N 109.908 109.908 106.689 3.219 RESID 96 (G): CA 44.829 44.829 45.650 -0.821 RESID 96 (G): H 9.271 9.271 8.654 0.617 RESID 97 (I): N 121.176 121.176 120.546 0.630 RESID 97 (I): HA 4.115 4.115 4.422 -0.307 RESID 97 (I): CA 59.311 59.311 59.670 -0.359 RESID 97 (I): CB 37.758 37.758 38.540 -0.782 RESID 97 (I): H 6.765 6.765 7.325 -0.560 RESID 98 (L): N 128.477 128.477 127.031 1.446 RESID 98 (L): HA 4.998 4.998 4.802 0.196 RESID 98 (L): CA 53.233 53.233 53.889 -0.656 RESID 98 (L): CB 43.625 43.625 44.947 -1.323 RESID 98 (L): H 7.872 7.872 8.632 -0.760 RESID 99 (S): N 118.325 118.325 115.999 2.326 RESID 99 (S): HA 5.316 5.316 4.945 0.371 RESID 99 (S): CA 54.909 54.909 56.880 -1.972 RESID 99 (S): CB 65.380 65.380 65.982 -0.602 RESID 99 (S): H 8.285 8.285 8.547 -0.262 RESID 100 (M): N 122.826 122.826 121.335 1.491 RESID 100 (M): HA 5.259 5.259 4.513 0.746 RESID 100 (M): CA 53.800 53.800 54.392 -0.592 RESID 100 (M): CB 30.960 30.960 32.562 -1.602 RESID 100 (M): H 8.544 8.544 8.226 0.318 RESID 101 (A): N 125.971 125.971 127.936 -1.965 RESID 101 (A): HA 4.276 4.276 3.508 0.768 RESID 101 (A): CA 51.498 51.498 51.250 0.248 RESID 101 (A): CB 19.403 19.403 16.791 2.612 RESID 101 (A): H 7.999 7.999 8.170 -0.171 RESID 102 (N): N 113.207 113.207 119.255 -6.048 RESID 102 (N): HA 4.576 4.576 4.798 -0.222 RESID 102 (N): CA 53.841 53.841 51.597 2.244 RESID 102 (N): CB 40.379 40.379 40.113 0.266 RESID 102 (N): H 8.097 8.097 7.559 0.538 RESID 103 (A): N 123.056 123.056 120.484 2.572 RESID 103 (A): HA 4.785 4.785 4.127 0.658 RESID 103 (A): CA 50.154 50.154 53.676 -3.522 RESID 103 (A): CB 19.029 19.029 18.953 0.076 RESID 103 (A): H 8.787 8.787 8.838 -0.051 RESID 104 (G): N 108.942 108.942 105.567 3.375 RESID 104 (G): CA 43.409 43.409 44.969 -1.560 RESID 104 (G): H 8.111 8.111 8.592 -0.481 RESID 105 (P): HA 4.327 4.327 4.394 -0.067 RESID 105 (P): CA 63.883 63.883 62.999 0.884 RESID 105 (P): CB 31.902 31.902 29.962 1.940 RESID 106 (N): N 118.866 118.866 119.988 -1.122 RESID 106 (N): HA 3.997 3.997 4.101 -0.104 RESID 106 (N): CA 54.103 54.103 54.706 -0.603 RESID 106 (N): CB 36.992 36.992 37.382 -0.390 RESID 106 (N): H 8.866 8.866 8.195 0.671 RESID 107 (T): N 109.971 109.971 110.612 -0.641 RESID 107 (T): HA 4.434 4.434 3.802 0.632 RESID 107 (T): CA 60.040 60.040 63.654 -3.614 RESID 107 (T): CB 39.196 39.196 67.269 -28.073 RESID 107 (T): H 10.165 10.165 8.232 1.933 RESID 108 (N): N 120.251 120.251 118.701 1.550 RESID 108 (N): HA 4.215 4.215 4.761 -0.546 RESID 108 (N): CA 55.448 55.448 52.343 3.105 RESID 108 (N): CB 39.600 39.600 39.727 -0.127 RESID 108 (N): H 7.349 7.349 7.159 0.190 RESID 109 (G): N 110.632 110.632 107.796 2.836 RESID 109 (G): CA 46.039 46.039 44.793 1.246 RESID 109 (G): H 9.188 9.188 8.487 0.701 RESID 110 (S): N 116.806 116.806 114.405 2.401 RESID 110 (S): HA 4.698 4.698 4.098 0.600 RESID 110 (S): CA 57.454 57.454 58.961 -1.507 RESID 110 (S): CB 65.964 65.964 63.106 2.857 RESID 110 (S): H 8.738 8.738 8.578 0.160 RESID 111 (Q): N 124.263 124.263 116.998 7.265 RESID 111 (Q): HA 5.168 5.168 4.176 0.992 RESID 111 (Q): CA 57.494 57.494 56.457 1.037 RESID 111 (Q): CB 31.632 31.632 29.245 2.387 RESID 111 (Q): H 8.388 8.388 8.015 0.373 RESID 112 (F): N 117.560 117.560 114.411 3.149 RESID 112 (F): HA 5.714 5.714 4.482 1.232 RESID 112 (F): CA 55.447 55.447 56.538 -1.091 RESID 112 (F): CB 43.000 43.000 41.118 1.882 RESID 112 (F): H 8.058 8.058 7.771 0.287 RESID 113 (F): N 116.199 116.199 118.561 -2.362 RESID 113 (F): HA 5.670 5.670 3.957 1.713 RESID 113 (F): CA 54.437 54.437 54.568 -0.131 RESID 113 (F): CB 42.617 42.617 37.865 4.752 RESID 113 (F): H 9.795 9.795 8.310 1.485 RESID 114 (I): N 118.391 118.391 121.450 -3.059 RESID 114 (I): HA 4.794 4.794 3.831 0.963 RESID 114 (I): CA 60.060 60.060 62.745 -2.685 RESID 114 (I): CB 40.162 40.162 37.511 2.651 RESID 114 (I): H 9.098 9.098 7.931 1.167 RESID 115 (C): N 125.271 125.271 128.541 -3.270 RESID 115 (C): HA 4.752 4.752 4.313 0.439 RESID 115 (C): CA 60.672 60.672 57.801 2.871 RESID 115 (C): CB 58.569 58.569 26.034 32.535 RESID 115 (C): H 9.597 9.597 8.428 1.169 RESID 116 (T): N 115.478 115.478 115.728 -0.250 RESID 116 (T): HA 4.324 4.324 4.252 0.072 RESID 116 (T): CA 60.720 60.720 61.945 -1.225 RESID 116 (T): CB 66.502 66.502 68.622 -2.120 RESID 116 (T): H 8.947 8.947 8.088 0.859 RESID 117 (A): N 121.996 121.996 122.579 -0.583 RESID 117 (A): HA 4.358 4.358 4.350 0.008 RESID 117 (A): CA 50.511 50.511 51.706 -1.194 RESID 117 (A): CB 22.608 22.608 20.890 1.718 RESID 117 (A): H 7.602 7.602 7.274 0.328 RESID 118 (K): N 119.550 119.550 121.991 -2.441 RESID 118 (K): HA 3.779 3.779 3.929 -0.150 RESID 118 (K): CA 57.664 57.664 57.306 0.359 RESID 118 (K): CB 32.499 32.499 31.333 1.166 RESID 118 (K): H 8.690 8.690 8.373 0.317 RESID 119 (T): N 118.759 118.759 117.233 1.526 RESID 119 (T): HA 3.623 3.623 1.864 1.759 RESID 119 (T): CA 57.088 57.088 58.284 -1.196 RESID 119 (T): H 7.328 7.328 7.627 -0.299 RESID 120 (E): N 124.407 124.407 121.823 2.584 RESID 120 (E): HA 4.120 4.120 3.921 0.199 RESID 120 (E): CA 59.072 59.072 58.321 0.751 RESID 120 (E): H 9.092 9.092 7.343 1.749 RESID 121 (W): N 117.495 117.495 119.152 -1.657 RESID 121 (W): HA 4.653 4.653 4.399 0.254 RESID 121 (W): CA 59.461 59.461 58.091 1.370 RESID 121 (W): CB 26.750 26.750 28.305 -1.555 RESID 121 (W): H 7.251 7.251 7.443 -0.192 RESID 122 (L): N 119.528 119.528 119.745 -0.217 RESID 122 (L): HA 4.251 4.251 3.985 0.266 RESID 122 (L): CA 54.500 54.500 56.765 -2.265 RESID 122 (L): CB 38.899 38.899 41.658 -2.759 RESID 122 (L): H 7.019 7.019 6.890 0.129 RESID 123 (D): N 121.832 121.832 117.215 4.617 RESID 123 (D): HA 5.165 5.165 4.320 0.845 RESID 123 (D): CA 55.856 55.856 55.260 0.596 RESID 123 (D): CB 39.372 39.372 40.044 -0.672 RESID 123 (D): H 7.607 7.607 7.911 -0.304 RESID 124 (G): N 110.836 110.836 106.726 4.110 RESID 124 (G): CA 45.023 45.023 45.778 -0.755 RESID 124 (G): H 9.522 9.522 8.601 0.921 RESID 125 (K): N 115.016 115.016 117.056 -2.040 RESID 125 (K): HA 4.109 4.109 4.054 0.055 RESID 125 (K): CA 56.248 56.248 57.047 -0.799 RESID 125 (K): CB 35.389 35.389 32.754 2.635 RESID 125 (K): H 7.727 7.727 8.297 -0.570 RESID 126 (H): N 119.223 119.223 113.406 5.817 RESID 126 (H): HA 4.799 4.799 4.861 -0.062 RESID 126 (H): CA 54.559 54.559 54.901 -0.342 RESID 126 (H): H 7.571 7.571 7.593 -0.022 RESID 127 (V): N 124.730 124.730 120.372 4.358 RESID 127 (V): HA 4.258 4.258 4.343 -0.085 RESID 127 (V): CA 63.647 63.647 61.162 2.485 RESID 127 (V): CB 33.416 33.416 34.184 -0.768 RESID 127 (V): H 8.474 8.474 8.622 -0.148 RESID 128 (V): N 132.814 132.814 128.086 4.728 RESID 128 (V): HA 4.150 4.150 4.245 -0.095 RESID 128 (V): CB 31.369 31.369 32.211 -0.842 RESID 128 (V): H 9.470 9.470 8.792 0.678 RESID 129 (F): N 117.478 117.478 121.647 -4.169 RESID 129 (F): HA 5.253 5.253 5.023 0.230 RESID 129 (F): CA 55.907 55.907 56.439 -0.532 RESID 129 (F): CB 42.456 42.456 40.174 2.282 RESID 129 (F): H 8.086 8.086 8.012 0.074 RESID 130 (G): N 110.497 110.497 108.183 2.314 RESID 130 (G): CA 46.394 46.394 45.147 1.247 RESID 130 (G): H 7.297 7.297 7.474 -0.177 RESID 131 (K): N 115.059 115.059 118.306 -3.247 RESID 131 (K): HA 5.207 5.207 4.745 0.462 RESID 131 (K): CA 54.795 54.795 55.465 -0.670 RESID 131 (K): CB 35.852 35.852 35.865 -0.013 RESID 131 (K): H 8.353 8.353 8.187 0.166 RESID 132 (V): N 123.802 123.802 125.683 -1.881 RESID 132 (V): HA 3.888 3.888 3.907 -0.019 RESID 132 (V): CA 63.947 63.947 63.837 0.109 RESID 132 (V): CB 32.547 32.547 30.185 2.362 RESID 132 (V): H 9.015 9.015 8.658 0.357 RESID 133 (K): N 131.324 131.324 128.129 3.195 RESID 133 (K): HA 4.424 4.424 4.139 0.285 RESID 133 (K): CA 56.659 56.659 57.333 -0.674 RESID 133 (K): CB 33.867 33.867 33.464 0.403 RESID 133 (K): H 9.469 9.469 8.818 0.651 RESID 134 (E): N 118.178 118.178 116.185 1.993 RESID 134 (E): HA 4.559 4.559 4.387 0.172 RESID 134 (E): CA 55.148 55.148 55.701 -0.553 RESID 134 (E): CB 32.736 32.736 32.416 0.320 RESID 134 (E): H 7.543 7.543 7.610 -0.067 RESID 135 (G): N 107.767 107.767 109.840 -2.073 RESID 135 (G): CA 45.867 45.867 45.203 0.664 RESID 135 (G): H 8.693 8.693 8.724 -0.031 RESID 136 (M): N 122.307 122.307 119.178 3.129 RESID 136 (M): HA 4.437 4.437 4.067 0.370 RESID 136 (M): CA 56.659 56.659 57.000 -0.341 RESID 136 (M): CB 30.025 30.025 31.793 -1.768 RESID 136 (M): H 8.790 8.790 8.505 0.285 RESID 137 (N): N 114.221 114.221 117.101 -2.880 RESID 137 (N): HA 4.450 4.450 4.433 0.017 RESID 137 (N): CA 55.926 55.926 55.756 0.170 RESID 137 (N): CB 35.817 35.817 37.462 -1.645 RESID 137 (N): H 8.849 8.849 8.555 0.294 RESID 138 (I): N 123.949 123.949 119.442 4.507 RESID 138 (I): HA 3.750 3.750 3.961 -0.211 RESID 138 (I): CA 61.331 61.331 62.689 -1.358 RESID 138 (I): CB 34.340 34.340 36.584 -2.244 RESID 138 (I): H 7.642 7.642 8.330 -0.688 RESID 139 (V): N 121.654 121.654 119.124 2.530 RESID 139 (V): HA 3.844 3.844 3.757 0.087 RESID 139 (V): CA 66.031 66.031 66.967 -0.936 RESID 139 (V): CB 30.976 30.976 31.237 -0.261 RESID 139 (V): H 7.244 7.244 7.684 -0.440 RESID 140 (E): N 117.078 117.078 118.456 -1.378 RESID 140 (E): HA 4.043 4.043 4.061 -0.018 RESID 140 (E): CA 59.162 59.162 58.873 0.289 RESID 140 (E): CB 29.419 29.419 29.364 0.055 RESID 140 (E): H 8.291 8.291 7.580 0.711 RESID 141 (A): N 120.813 120.813 122.585 -1.772 RESID 141 (A): HA 4.061 4.061 4.163 -0.102 RESID 141 (A): CA 54.729 54.729 54.890 -0.161 RESID 141 (A): CB 18.016 18.016 18.480 -0.463 RESID 141 (A): H 7.495 7.495 7.514 -0.019 RESID 142 (M): N 117.301 117.301 117.599 -0.298 RESID 142 (M): HA 3.938 3.938 4.296 -0.358 RESID 142 (M): CA 59.610 59.610 59.320 0.290 RESID 142 (M): CB 33.678 33.678 32.478 1.200 RESID 142 (M): H 8.259 8.259 8.031 0.228 RESID 143 (E): N 116.052 116.052 117.965 -1.913 RESID 143 (E): HA 3.716 3.716 4.133 -0.417 RESID 143 (E): CA 59.182 59.182 59.054 0.128 RESID 143 (E): CB 30.271 30.271 28.730 1.540 RESID 143 (E): H 7.832 7.832 8.001 -0.169 RESID 144 (R): N 114.357 114.357 119.328 -4.971 RESID 144 (R): HA 3.922 3.922 4.053 -0.131 RESID 144 (R): CA 57.542 57.542 58.009 -0.467 RESID 144 (R): CB 29.303 29.303 29.358 -0.055 RESID 144 (R): H 7.034 7.034 7.300 -0.266 RESID 145 (F): N 115.146 115.146 116.840 -1.694 RESID 145 (F): HA 4.793 4.793 4.865 -0.072 RESID 145 (F): CA 57.614 57.614 56.755 0.859 RESID 145 (F): CB 38.913 38.913 39.151 -0.238 RESID 145 (F): H 7.624 7.624 8.155 -0.531 RESID 146 (G): N 104.498 104.498 107.569 -3.071 RESID 146 (G): CA 44.149 44.149 43.720 0.429 RESID 146 (G): H 7.514 7.514 7.359 0.155 RESID 147 (S): N 109.815 109.815 115.506 -5.691 RESID 147 (S): HA 4.755 4.755 4.712 0.043 RESID 147 (S): CA 58.033 58.033 57.061 0.972 RESID 147 (S): H 8.190 8.190 8.748 -0.558 RESID 148 (R): N 119.789 119.789 124.780 -4.991 RESID 148 (R): HA 4.167 4.167 4.250 -0.083 RESID 148 (R): CA 59.491 59.491 56.697 2.794 RESID 148 (R): CB 29.662 29.662 27.451 2.211 RESID 148 (R): H 8.795 8.795 8.837 -0.042 RESID 149 (N): N 111.378 111.378 117.090 -5.712 RESID 149 (N): HA 4.834 4.834 4.681 0.153 RESID 149 (N): CA 52.120 52.120 53.449 -1.329 RESID 149 (N): CB 38.241 38.241 39.761 -1.520 RESID 149 (N): H 7.841 7.841 8.511 -0.670 RESID 150 (G): N 109.893 109.893 107.561 2.332 RESID 150 (G): CA 44.897 44.897 45.508 -0.611 RESID 150 (G): H 8.040 8.040 7.662 0.378 RESID 151 (K): N 119.608 119.608 122.304 -2.696 RESID 151 (K): HA 4.405 4.405 4.374 0.031 RESID 151 (K): CA 57.045 57.045 57.340 -0.296 RESID 151 (K): CB 32.269 32.269 33.963 -1.694 RESID 151 (K): H 7.525 7.525 8.161 -0.636 RESID 152 (T): N 116.317 116.317 110.420 5.897 RESID 152 (T): HA 5.532 5.532 4.909 0.623 RESID 152 (T): CA 59.953 59.953 60.098 -0.145 RESID 152 (T): CB 71.108 71.108 71.457 -0.349 RESID 152 (T): H 8.823 8.823 8.264 0.559 RESID 153 (S): N 116.804 116.804 116.494 0.310 RESID 153 (S): HA 4.456 4.456 4.690 -0.234 RESID 153 (S): CA 58.712 58.712 59.730 -1.018 RESID 153 (S): CB 63.477 63.477 64.205 -0.728 RESID 153 (S): H 9.412 9.412 9.053 0.359 RESID 154 (K): N 119.068 119.068 120.495 -1.427 RESID 154 (K): HA 4.532 4.532 4.364 0.168 RESID 154 (K): CA 54.400 54.400 56.211 -1.811 RESID 154 (K): CB 38.406 38.406 33.411 4.995 RESID 154 (K): H 7.527 7.527 8.149 -0.622 RESID 155 (K): N 121.541 121.541 121.249 0.292 RESID 155 (K): HA 4.313 4.313 4.630 -0.317 RESID 155 (K): CA 56.147 56.147 55.059 1.087 RESID 155 (K): CB 31.988 31.988 32.652 -0.664 RESID 155 (K): H 8.791 8.791 8.434 0.357 RESID 156 (I): N 133.980 133.980 129.451 4.529 RESID 156 (I): HA 5.093 5.093 4.947 0.146 RESID 156 (I): CA 59.264 59.264 60.726 -1.462 RESID 156 (I): CB 36.840 36.840 37.831 -0.991 RESID 156 (I): H 9.606 9.606 8.906 0.700 RESID 157 (T): N 116.977 116.977 119.745 -2.768 RESID 157 (T): HA 5.274 5.274 5.298 -0.024 RESID 157 (T): CA 59.475 59.475 59.934 -0.459 RESID 157 (T): CB 72.475 72.475 72.568 -0.093 RESID 157 (T): H 9.233 9.233 8.291 0.942 RESID 158 (I): N 121.529 121.529 121.707 -0.178 RESID 158 (I): HA 4.242 4.242 4.972 -0.730 RESID 158 (I): CA 60.868 60.868 60.465 0.403 RESID 158 (I): CB 36.790 36.790 38.663 -1.873 RESID 158 (I): H 8.580 8.580 8.554 0.026 RESID 159 (A): N 132.313 132.313 131.870 0.443 RESID 159 (A): HA 4.124 4.124 4.235 -0.111 RESID 159 (A): CA 54.073 54.073 53.824 0.249 RESID 159 (A): CB 19.013 19.013 19.560 -0.547 RESID 159 (A): H 8.873 8.873 8.912 -0.039 RESID 160 (D): N 111.257 111.257 116.261 -5.004 RESID 160 (D): HA 4.890 4.890 4.653 0.237 RESID 160 (D): CA 52.639 52.639 53.875 -1.236 RESID 160 (D): CB 43.587 43.587 43.365 0.222 RESID 160 (D): H 8.066 8.066 7.893 0.173 RESID 161 (C): N 115.837 115.837 117.656 -1.819 RESID 161 (C): HA 4.544 4.544 3.023 1.521 RESID 161 (C): CA 55.148 55.148 54.689 0.459 RESID 161 (C): CB 31.137 31.137 30.669 0.467 RESID 161 (C): H 8.591 8.591 8.204 0.387 RESID 162 (G): N 103.888 103.888 108.175 -4.287 RESID 162 (G): CA 45.349 45.349 44.816 0.533 RESID 162 (G): H 6.844 6.844 6.640 0.204 RESID 163 (Q): N 120.718 120.718 120.510 0.208 RESID 163 (Q): HA 5.069 5.069 4.583 0.486 RESID 163 (Q): CA 54.809 54.809 56.814 -2.005 RESID 163 (Q): CB 30.590 30.590 29.353 1.237 RESID 163 (Q): H 9.066 9.066 8.444 0.622 RESID 164 (L): N 125.816 125.816 126.607 -0.791 RESID 164 (L): HA 4.607 4.607 4.426 0.181 RESID 164 (L): CA 54.739 54.739 56.040 -1.301 RESID 164 (L): CB 43.362 43.362 42.041 1.321 RESID 164 (L): H 8.593 8.593 9.089 -0.496 N HA C CA CB H RESID 3 (N): 1.836 -0.032 ----- 0.032 -1.539 0.076 RESID 4 (P): ----- 0.314 ----- -0.148 0.539 ----- RESID 5 (T): -1.229 0.828 ----- -0.850 -31.083 0.681 RESID 6 (V): -2.559 -0.086 ----- -0.324 1.033 0.562 RESID 7 (F): -3.521 0.756 ----- 0.568 1.247 0.671 RESID 8 (F): -3.128 0.611 ----- -3.995 1.130 1.073 RESID 9 (D): -1.033 0.880 ----- -0.610 0.097 0.096 RESID 10 (I): -0.789 0.700 ----- -2.103 -0.083 1.194 RESID 11 (A): 2.192 0.212 ----- 0.363 29.424 0.613 RESID 12 (V): -2.629 -0.108 ----- -1.296 -0.118 0.192 RESID 13 (D): 2.020 0.038 ----- 0.165 -0.358 0.928 RESID 14 (G): -2.236 ----- ----- 0.100 ----- -0.008 RESID 15 (E): -0.877 0.159 ----- -0.129 0.073 0.402 RESID 16 (P): ----- -0.422 ----- 1.571 29.776 ----- RESID 17 (L): 1.955 0.597 ----- -1.331 1.653 0.564 RESID 18 (G): -1.491 ----- ----- 0.362 ----- -0.207 RESID 19 (R): -2.313 0.899 ----- 0.210 0.305 -0.005 RESID 20 (V): 1.424 -0.308 ----- -0.816 2.186 0.758 RESID 21 (S): -0.937 0.423 ----- -0.298 -28.888 0.946 RESID 22 (F): 1.215 -0.000 ----- -1.145 -0.238 0.488 RESID 23 (E): -1.130 0.160 ----- -0.100 1.322 -0.291 RESID 24 (L): -5.625 0.090 ----- -2.808 0.371 0.156 RESID 25 (F): 0.507 0.552 ----- -3.381 -0.615 -0.644 RESID 26 (A): 3.435 -0.548 ----- -0.083 0.213 0.235 RESID 27 (D): -4.149 -0.316 ----- -1.227 -2.217 0.799 RESID 28 (K): 0.597 0.113 ----- -0.682 1.288 -0.302 RESID 29 (V): 0.142 -0.440 ----- -0.400 0.461 0.160 RESID 30 (P): ----- -0.031 ----- 0.189 -0.540 ----- RESID 31 (K): 5.624 -0.029 ----- 1.403 0.525 2.356 RESID 32 (T): 9.661 0.026 ----- -27.688 -29.957 2.739 RESID 33 (A): 0.437 -0.252 ----- 0.478 -0.094 0.851 RESID 34 (E): -0.777 0.608 ----- -1.859 28.464 -0.501 RESID 35 (N): -2.890 -0.420 ----- -0.025 1.065 -0.272 RESID 36 (F): -2.929 -0.167 ----- 0.646 0.794 -0.665 RESID 37 (R): 0.797 -0.303 ----- 0.774 -0.420 0.125 RESID 38 (A): -3.316 -0.053 ----- -0.711 -0.003 0.418 RESID 39 (L): 2.444 -0.212 ----- 0.074 -0.986 0.411 RESID 40 (S): 4.697 0.686 ----- 0.869 0.145 -0.188 RESID 41 (T): -3.601 0.218 ----- -2.003 -0.191 -0.293 RESID 42 (G): -1.753 ----- ----- 0.274 ----- -0.190 RESID 43 (E): -3.745 0.151 ----- -0.358 0.836 0.276 RESID 44 (K): -1.205 0.209 ----- -2.738 -2.317 1.423 RESID 45 (G): -0.275 ----- ----- -0.674 ----- -0.258 RESID 46 (F): -2.849 -0.470 ----- -1.478 -0.646 -0.929 RESID 47 (G): -1.809 ----- ----- 0.205 ----- -0.676 RESID 48 (Y): -1.652 0.190 ----- 2.349 0.455 -1.142 RESID 49 (K): 2.825 0.045 ----- 2.956 -0.619 1.254 RESID 50 (G): 4.834 ----- ----- -0.297 ----- 0.620 RESID 51 (S): 2.124 -0.253 ----- 0.647 -0.689 0.385 RESID 52 (C): -1.319 0.660 ----- -0.758 0.949 1.174 RESID 53 (F): 1.295 -0.107 ----- 0.346 -2.384 0.119 RESID 54 (H): -2.123 -0.132 ----- 1.293 0.251 -1.078 RESID 55 (R): 2.135 0.524 ----- -1.667 3.173 -1.109 RESID 56 (I): 2.988 0.210 ----- 0.496 0.527 1.110 RESID 57 (I): 0.757 0.269 ----- 0.100 0.248 0.184 RESID 58 (P): ----- -0.180 ----- -0.118 1.794 ----- RESID 59 (G): 4.728 ----- ----- -0.491 ----- 1.495 RESID 60 (F): -2.333 0.022 ----- -1.579 -2.689 0.151 RESID 61 (M): -0.431 0.412 ----- -0.584 1.071 0.172 RESID 62 (C): -4.329 -0.157 ----- 0.465 29.483 0.281 RESID 63 (Q): 8.280 1.138 ----- -1.022 -1.399 1.401 RESID 64 (G): 1.878 ----- ----- 0.646 ----- -1.233 RESID 65 (G): -2.073 ----- ----- 2.654 ----- 1.438 RESID 66 (D): 3.970 -0.226 ----- -3.269 -3.022 1.418 RESID 67 (F): 5.694 -0.183 ----- -2.058 -0.032 -1.439 RESID 68 (T): -9.636 0.404 ----- -0.639 1.067 -0.753 RESID 69 (R): 1.058 -0.061 ----- -1.634 30.834 0.692 RESID 70 (H): -7.048 -0.177 ----- -1.455 27.255 -1.506 RESID 71 (N): -3.801 -0.140 ----- -0.850 0.106 -0.979 RESID 72 (G): 2.941 ----- ----- -1.584 ----- 1.105 RESID 73 (T): -2.318 0.044 ----- 0.298 -28.249 0.405 RESID 74 (G): 4.379 ----- ----- -0.055 ----- 0.748 RESID 75 (G): 0.045 ----- ----- -0.513 ----- 0.393 RESID 76 (K): -2.597 0.647 ----- -1.350 2.423 -1.086 RESID 77 (S): -0.760 0.734 ----- -2.983 -25.435 ----- RESID 78 (I): -4.621 -0.402 ----- 2.397 -0.315 0.374 RESID 79 (Y): -0.449 0.112 ----- -2.838 -0.967 0.092 RESID 80 (G): -0.115 ----- ----- -1.887 ----- -1.328 RESID 81 (E): 3.003 -0.613 ----- 3.443 -1.276 0.341 RESID 82 (K): ----- 0.965 ----- -2.258 1.871 0.238 RESID 83 (F): -2.270 0.099 ----- 0.326 -0.007 0.718 RESID 84 (E): 0.673 -0.253 ----- 0.922 -1.796 0.959 RESID 85 (D): -3.221 -0.030 ----- -1.649 -1.235 0.086 RESID 86 (E): 6.676 -0.352 ----- 2.555 0.727 0.655 RESID 87 (N): -6.368 0.164 ----- 0.809 -0.564 -0.604 RESID 88 (F): -1.519 1.035 ----- -0.236 0.287 0.303 RESID 89 (I): -0.939 -0.218 ----- 0.944 1.181 0.400 RESID 90 (L): -3.904 0.109 ----- 0.823 0.882 -0.051 RESID 91 (K): -3.222 0.440 ----- -1.199 0.812 -0.092 RESID 92 (H): 0.426 0.026 ----- -0.395 -2.031 2.303 RESID 93 (T): -6.904 -0.234 ----- 0.235 -0.785 -0.550 RESID 94 (G): -1.902 ----- ----- 1.859 ----- -0.398 RESID 95 (P): ----- -0.428 ----- -0.235 29.283 ----- RESID 96 (G): 3.219 ----- ----- -0.821 ----- 0.617 RESID 97 (I): 0.630 -0.307 ----- -0.359 -0.782 -0.560 RESID 98 (L): 1.446 0.196 ----- -0.656 -1.323 -0.760 RESID 99 (S): 2.326 0.371 ----- -1.972 -0.602 -0.262 RESID 100 (M): 1.491 0.746 ----- -0.592 -1.602 0.318 RESID 101 (A): -1.965 0.768 ----- 0.248 2.612 -0.171 RESID 102 (N): -6.048 -0.222 ----- 2.244 0.266 0.538 RESID 103 (A): 2.572 0.658 ----- -3.522 0.076 -0.051 RESID 104 (G): 3.375 ----- ----- -1.560 ----- -0.481 RESID 105 (P): ----- -0.067 ----- 0.884 1.940 ----- RESID 106 (N): -1.122 -0.104 ----- -0.603 -0.390 0.671 RESID 107 (T): -0.641 0.632 ----- -3.614 -28.073 1.933 RESID 108 (N): 1.550 -0.546 ----- 3.105 -0.127 0.190 RESID 109 (G): 2.836 ----- ----- 1.246 ----- 0.701 RESID 110 (S): 2.401 0.600 ----- -1.507 2.857 0.160 RESID 111 (Q): 7.265 0.992 ----- 1.037 2.387 0.373 RESID 112 (F): 3.149 1.232 ----- -1.091 1.882 0.287 RESID 113 (F): -2.362 1.713 ----- -0.131 4.752 1.485 RESID 114 (I): -3.059 0.963 ----- -2.685 2.651 1.167 RESID 115 (C): -3.270 0.439 ----- 2.871 32.535 1.169 RESID 116 (T): -0.250 0.072 ----- -1.225 -2.120 0.859 RESID 117 (A): -0.583 0.008 ----- -1.194 1.718 0.328 RESID 118 (K): -2.441 -0.150 ----- 0.359 1.166 0.317 RESID 119 (T): 1.526 1.759 ----- -1.196 ----- -0.299 RESID 120 (E): 2.584 0.199 ----- 0.751 ----- 1.749 RESID 121 (W): -1.657 0.254 ----- 1.370 -1.555 -0.192 RESID 122 (L): -0.217 0.266 ----- -2.265 -2.759 0.129 RESID 123 (D): 4.617 0.845 ----- 0.596 -0.672 -0.304 RESID 124 (G): 4.110 ----- ----- -0.755 ----- 0.921 RESID 125 (K): -2.040 0.055 ----- -0.799 2.635 -0.570 RESID 126 (H): 5.817 -0.062 ----- -0.342 ----- -0.022 RESID 127 (V): 4.358 -0.085 ----- 2.485 -0.768 -0.148 RESID 128 (V): 4.728 -0.095 ----- ----- -0.842 0.678 RESID 129 (F): -4.169 0.230 ----- -0.532 2.282 0.074 RESID 130 (G): 2.314 ----- ----- 1.247 ----- -0.177 RESID 131 (K): -3.247 0.462 ----- -0.670 -0.013 0.166 RESID 132 (V): -1.881 -0.019 ----- 0.109 2.362 0.357 RESID 133 (K): 3.195 0.285 ----- -0.674 0.403 0.651 RESID 134 (E): 1.993 0.172 ----- -0.553 0.320 -0.067 RESID 135 (G): -2.073 ----- ----- 0.664 ----- -0.031 RESID 136 (M): 3.129 0.370 ----- -0.341 -1.768 0.285 RESID 137 (N): -2.880 0.017 ----- 0.170 -1.645 0.294 RESID 138 (I): 4.507 -0.211 ----- -1.358 -2.244 -0.688 RESID 139 (V): 2.530 0.087 ----- -0.936 -0.261 -0.440 RESID 140 (E): -1.378 -0.018 ----- 0.289 0.055 0.711 RESID 141 (A): -1.772 -0.102 ----- -0.161 -0.463 -0.019 RESID 142 (M): -0.298 -0.358 ----- 0.290 1.200 0.228 RESID 143 (E): -1.913 -0.417 ----- 0.128 1.540 -0.169 RESID 144 (R): -4.971 -0.131 ----- -0.467 -0.055 -0.266 RESID 145 (F): -1.694 -0.072 ----- 0.859 -0.238 -0.531 RESID 146 (G): -3.071 ----- ----- 0.429 ----- 0.155 RESID 147 (S): -5.691 0.043 ----- 0.972 ----- -0.558 RESID 148 (R): -4.991 -0.083 ----- 2.794 2.211 -0.042 RESID 149 (N): -5.712 0.153 ----- -1.329 -1.520 -0.670 RESID 150 (G): 2.332 ----- ----- -0.611 ----- 0.378 RESID 151 (K): -2.696 0.031 ----- -0.296 -1.694 -0.636 RESID 152 (T): 5.897 0.623 ----- -0.145 -0.349 0.559 RESID 153 (S): 0.310 -0.234 ----- -1.018 -0.728 0.359 RESID 154 (K): -1.427 0.168 ----- -1.811 4.995 -0.622 RESID 155 (K): 0.292 -0.317 ----- 1.087 -0.664 0.357 RESID 156 (I): 4.529 0.146 ----- -1.462 -0.991 0.700 RESID 157 (T): -2.768 -0.024 ----- -0.459 -0.093 0.942 RESID 158 (I): -0.178 -0.730 ----- 0.403 -1.873 0.026 RESID 159 (A): 0.443 -0.111 ----- 0.249 -0.547 -0.039 RESID 160 (D): -5.004 0.237 ----- -1.236 0.222 0.173 RESID 161 (C): -1.819 1.521 ----- 0.459 0.467 0.387 RESID 162 (G): -4.287 ----- ----- 0.533 ----- 0.204 RESID 163 (Q): 0.208 0.486 ----- -2.005 1.237 0.622 RESID 164 (L): -0.791 0.181 ----- -1.301 1.321 -0.496 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 155 Average Difference: 0.217 +/- 3.301 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 186 Average Difference: -0.133 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.588 ppm Count: 162 Average Difference: 0.463 +/- 2.554 ppm DATA CS_STAT_INFO CB RMS: 9.485 ppm Count: 136 Average Difference: -0.608 +/- 9.500 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 155 Average Difference: -0.222 +/- 0.733 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.377 -0.201 RESID 2 (V): CA 61.492 61.492 62.288 -0.796 RESID 2 (V): CB 33.126 33.126 33.401 -0.275 RESID 3 (N): N 126.515 126.515 123.392 3.123 RESID 3 (N): HA 5.137 5.137 5.214 -0.077 RESID 3 (N): CA 51.008 51.008 50.977 0.031 RESID 3 (N): CB 37.799 37.799 40.489 -2.690 RESID 3 (N): H 8.600 8.600 8.501 0.099 RESID 4 (P): HA 4.753 4.753 4.505 0.248 RESID 4 (P): CA 62.669 62.669 62.782 -0.113 RESID 4 (P): CB 33.138 33.138 32.590 0.548 RESID 5 (T): N 114.826 114.826 117.469 -2.643 RESID 5 (T): HA 5.716 5.716 4.969 0.747 RESID 5 (T): CA 60.698 60.698 61.249 -0.551 RESID 5 (T): CB 41.142 41.142 71.389 -30.247 RESID 5 (T): H 8.771 8.771 8.159 0.612 RESID 6 (V): N 120.113 120.113 121.752 -1.639 RESID 6 (V): HA 5.339 5.339 4.920 0.419 RESID 6 (V): CA 58.797 58.797 58.485 0.312 RESID 6 (V): CB 36.135 36.135 35.462 0.673 RESID 6 (V): H 8.741 8.741 8.435 0.306 RESID 7 (F): N 118.968 118.968 115.908 3.060 RESID 7 (F): HA 5.895 5.895 5.194 0.701 RESID 7 (F): CA 55.688 55.688 55.750 -0.062 RESID 7 (F): CB 43.043 43.043 42.474 0.569 RESID 7 (F): H 8.954 8.954 7.497 1.457 RESID 8 (F): N 116.774 116.774 117.375 -0.601 RESID 8 (F): HA 5.317 5.317 4.289 1.028 RESID 8 (F): CA 53.423 53.423 57.098 -3.675 RESID 8 (F): CB 42.870 42.870 41.291 1.579 RESID 8 (F): H 9.540 9.540 8.135 1.405 RESID 9 (D): N 123.959 123.959 124.771 -0.812 RESID 9 (D): HA 5.533 5.533 4.524 1.009 RESID 9 (D): CA 54.765 54.765 55.141 -0.376 RESID 9 (D): CB 41.313 41.313 41.432 -0.119 RESID 9 (D): H 9.266 9.266 8.207 1.059 RESID 10 (I): N 124.122 124.122 125.708 -1.586 RESID 10 (I): HA 5.172 5.172 4.467 0.705 RESID 10 (I): CA 58.159 58.159 60.671 -2.512 RESID 10 (I): CB 37.703 37.703 37.222 0.481 RESID 10 (I): H 9.030 9.030 8.230 0.800 RESID 11 (A): N 132.244 132.244 130.265 1.979 RESID 11 (A): HA 5.165 5.165 4.929 0.236 RESID 11 (A): CA 50.664 50.664 50.234 0.430 RESID 11 (A): CB 52.561 52.561 23.247 29.314 RESID 11 (A): H 9.603 9.603 9.070 0.533 RESID 12 (V): N 118.199 118.199 120.501 -2.302 RESID 12 (V): HA 4.511 4.511 4.701 -0.190 RESID 12 (V): CA 60.426 60.426 60.615 -0.189 RESID 12 (V): CB 33.181 33.181 32.475 0.706 RESID 12 (V): H 8.943 8.943 8.789 0.154 RESID 13 (D): N 130.748 130.748 128.449 2.299 RESID 13 (D): HA 4.320 4.320 4.268 0.052 RESID 13 (D): CA 55.826 55.826 55.629 0.197 RESID 13 (D): CB 39.835 39.835 40.180 -0.345 RESID 13 (D): H 9.846 9.846 8.852 0.994 RESID 14 (G): N 101.493 101.493 104.044 -2.551 RESID 14 (G): CA 45.082 45.082 44.948 0.134 RESID 14 (G): H 8.558 8.558 8.568 -0.010 RESID 15 (E): N 123.014 123.014 123.955 -0.941 RESID 15 (E): HA 4.836 4.836 4.680 0.156 RESID 15 (E): CA 52.753 52.753 52.922 -0.169 RESID 15 (E): CB 30.236 30.236 30.164 0.072 RESID 15 (E): H 8.046 8.046 7.653 0.393 RESID 16 (P): HA 4.176 4.176 4.567 -0.391 RESID 16 (P): CA 64.546 64.546 63.008 1.538 RESID 16 (P): CB 62.111 62.111 32.432 29.679 RESID 17 (L): N 125.784 125.784 123.829 1.955 RESID 17 (L): HA 4.687 4.687 4.100 0.587 RESID 17 (L): CA 55.348 55.348 56.671 -1.323 RESID 17 (L): CB 44.157 44.157 42.524 1.633 RESID 17 (L): H 9.189 9.189 8.864 0.325 RESID 18 (G): N 102.200 102.200 104.794 -2.594 RESID 18 (G): CA 44.969 44.969 45.160 -0.191 RESID 18 (G): H 7.256 7.256 7.355 -0.099 RESID 19 (R): N 120.995 120.995 120.977 0.018 RESID 19 (R): HA 5.622 5.622 4.855 0.767 RESID 19 (R): CA 55.015 55.015 55.613 -0.598 RESID 19 (R): CB 33.340 33.340 33.487 -0.147 RESID 19 (R): H 8.320 8.320 8.320 -0.000 RESID 20 (V): N 126.616 126.616 122.211 4.405 RESID 20 (V): HA 4.603 4.603 4.675 -0.072 RESID 20 (V): CA 59.941 59.941 61.663 -1.722 RESID 20 (V): CB 34.883 34.883 33.410 1.472 RESID 20 (V): H 9.364 9.364 8.714 0.650 RESID 21 (S): N 120.061 120.061 120.315 -0.254 RESID 21 (S): HA 5.515 5.515 5.286 0.229 RESID 21 (S): CA 55.317 55.317 55.805 -0.488 RESID 21 (S): CB 36.773 36.773 65.821 -29.048 RESID 21 (S): H 8.768 8.768 7.876 0.892 RESID 22 (F): N 118.878 118.878 118.572 0.306 RESID 22 (F): HA 5.237 5.237 5.286 -0.049 RESID 22 (F): CA 55.688 55.688 57.300 -1.612 RESID 22 (F): CB 42.574 42.574 43.722 -1.148 RESID 22 (F): H 9.508 9.508 9.302 0.206 RESID 23 (E): N 122.926 122.926 124.070 -1.144 RESID 23 (E): HA 4.749 4.749 4.510 0.239 RESID 23 (E): CA 54.949 54.949 55.072 -0.122 RESID 23 (E): CB 31.629 31.629 30.098 1.531 RESID 23 (E): H 8.740 8.740 9.023 -0.283 RESID 24 (L): N 122.262 122.262 127.114 -4.852 RESID 24 (L): HA 4.697 4.697 4.517 0.180 RESID 24 (L): CA 51.551 51.551 54.778 -3.227 RESID 24 (L): CB 43.120 43.120 42.889 0.231 RESID 24 (L): H 8.185 8.185 7.787 0.398 RESID 25 (F): N 124.423 124.423 122.686 1.737 RESID 25 (F): HA 5.108 5.108 4.689 0.419 RESID 25 (F): CA 54.290 54.290 57.079 -2.789 RESID 25 (F): CB 35.961 35.961 36.725 -0.764 RESID 25 (F): H 8.815 8.815 8.988 -0.173 RESID 26 (A): N 128.683 128.683 125.578 3.105 RESID 26 (A): HA 3.771 3.771 4.263 -0.492 RESID 26 (A): CA 54.286 54.286 54.514 -0.229 RESID 26 (A): CB 18.625 18.625 18.529 0.096 RESID 26 (A): H 8.433 8.433 7.967 0.466 RESID 27 (D): N 114.069 114.069 116.961 -2.892 RESID 27 (D): HA 4.243 4.243 4.498 -0.255 RESID 27 (D): CA 55.328 55.328 56.366 -1.038 RESID 27 (D): CB 38.855 38.855 40.802 -1.947 RESID 27 (D): H 9.052 9.052 8.273 0.779 RESID 28 (K): N 117.763 117.763 118.175 -0.412 RESID 28 (K): HA 4.571 4.571 4.450 0.121 RESID 28 (K): CA 56.232 56.232 56.904 -0.672 RESID 28 (K): CB 35.922 35.922 34.791 1.131 RESID 28 (K): H 7.545 7.545 7.892 -0.347 RESID 29 (V): N 114.212 114.212 114.374 -0.162 RESID 29 (V): HA 4.451 4.451 4.663 -0.212 RESID 29 (V): CA 58.089 58.089 58.514 -0.425 RESID 29 (V): CB 31.745 31.745 31.218 0.527 RESID 29 (V): H 8.368 8.368 8.191 0.177 RESID 30 (P): HA 4.395 4.395 4.338 0.057 RESID 30 (P): CA 66.083 66.083 65.862 0.221 RESID 30 (P): CB 31.304 31.304 32.096 -0.791 RESID 31 (K): N 123.500 123.500 118.421 5.079 RESID 31 (K): HA 4.007 4.007 4.090 -0.083 RESID 31 (K): CA 60.356 60.356 58.930 1.426 RESID 31 (K): CB 32.279 32.279 31.629 0.650 RESID 31 (K): H 10.663 10.663 8.227 2.436 RESID 32 (T): N 123.707 123.707 113.043 10.664 RESID 32 (T): HA 3.988 3.988 3.935 0.053 RESID 32 (T): CA 37.678 37.678 65.215 -27.537 RESID 32 (T): CB 38.883 38.883 68.543 -29.660 RESID 32 (T): H 10.283 10.283 7.535 2.748 RESID 33 (A): N 125.366 125.366 125.352 0.014 RESID 33 (A): HA 4.037 4.037 4.274 -0.237 RESID 33 (A): CA 55.867 55.867 55.486 0.382 RESID 33 (A): CB 18.235 18.235 18.216 0.019 RESID 33 (A): H 9.281 9.281 8.482 0.799 RESID 34 (E): N 117.040 117.040 117.833 -0.793 RESID 34 (E): HA 4.509 4.509 4.015 0.494 RESID 34 (E): CA 57.886 57.886 59.374 -1.488 RESID 34 (E): CB 57.903 57.903 29.587 28.316 RESID 34 (E): H 8.027 8.027 8.273 -0.246 RESID 35 (N): N 115.398 115.398 118.859 -3.461 RESID 35 (N): HA 4.054 4.054 4.521 -0.467 RESID 35 (N): CA 56.631 56.631 56.597 0.034 RESID 35 (N): CB 39.465 39.465 38.575 0.890 RESID 35 (N): H 7.139 7.139 7.970 -0.831 RESID 36 (F): N 117.607 117.607 120.110 -2.503 RESID 36 (F): HA 4.109 4.109 4.369 -0.260 RESID 36 (F): CA 61.391 61.391 61.176 0.215 RESID 36 (F): CB 40.013 40.013 39.127 0.886 RESID 36 (F): H 7.012 7.012 7.794 -0.782 RESID 37 (R): N 120.804 120.804 120.203 0.601 RESID 37 (R): HA 3.632 3.632 4.053 -0.421 RESID 37 (R): CA 60.381 60.381 59.663 0.718 RESID 37 (R): CB 29.860 29.860 30.340 -0.480 RESID 37 (R): H 8.935 8.935 8.604 0.331 RESID 38 (A): N 118.869 118.869 122.631 -3.762 RESID 38 (A): HA 4.069 4.069 4.087 -0.018 RESID 38 (A): CA 54.340 54.340 55.070 -0.730 RESID 38 (A): CB 18.235 18.235 18.323 -0.088 RESID 38 (A): H 8.687 8.687 8.285 0.402 RESID 39 (L): N 120.488 120.488 118.405 2.083 RESID 39 (L): HA 3.744 3.744 4.141 -0.397 RESID 39 (L): CA 57.115 57.115 57.063 0.052 RESID 39 (L): CB 41.026 41.026 42.128 -1.102 RESID 39 (L): H 8.173 8.173 7.919 0.254 RESID 40 (S): N 118.952 118.952 114.221 4.731 RESID 40 (S): HA 4.444 4.444 3.886 0.558 RESID 40 (S): CA 62.334 62.334 61.877 0.457 RESID 40 (S): CB 62.884 62.884 63.058 -0.174 RESID 40 (S): H 7.900 7.900 8.132 -0.232 RESID 41 (T): N 108.208 108.208 111.738 -3.530 RESID 41 (T): HA 4.288 4.288 4.089 0.199 RESID 41 (T): CA 62.810 62.810 64.512 -1.702 RESID 41 (T): CB 69.221 69.221 69.500 -0.279 RESID 41 (T): H 7.974 7.974 8.308 -0.334 RESID 42 (G): N 108.122 108.122 109.325 -1.203 RESID 42 (G): CA 45.757 45.757 45.259 0.498 RESID 42 (G): H 7.582 7.582 7.849 -0.267 RESID 43 (E): N 118.454 118.454 122.724 -4.270 RESID 43 (E): HA 4.120 4.120 4.002 0.118 RESID 43 (E): CA 58.357 58.357 58.753 -0.396 RESID 43 (E): CB 29.942 29.942 29.121 0.821 RESID 43 (E): H 8.009 8.009 7.763 0.246 RESID 44 (K): N 118.055 118.055 119.222 -1.167 RESID 44 (K): HA 4.281 4.281 4.100 0.181 RESID 44 (K): CA 54.120 54.120 57.001 -2.881 RESID 44 (K): CB 30.296 30.296 32.685 -2.389 RESID 44 (K): H 9.102 9.102 7.874 1.228 RESID 45 (G): N 105.305 105.305 105.411 -0.106 RESID 45 (G): CA 44.531 44.531 45.115 -0.584 RESID 45 (G): H 7.939 7.939 8.222 -0.283 RESID 46 (F): N 113.461 113.461 116.588 -3.127 RESID 46 (F): HA 4.624 4.624 5.134 -0.510 RESID 46 (F): CA 53.881 53.881 55.324 -1.443 RESID 46 (F): CB 39.468 39.468 39.871 -0.403 RESID 46 (F): H 6.413 6.413 7.438 -1.025 RESID 47 (G): N 104.416 104.416 105.622 -1.206 RESID 47 (G): CA 45.458 45.458 45.219 0.239 RESID 47 (G): H 7.686 7.686 8.334 -0.648 RESID 48 (Y): N 113.530 113.530 115.604 -2.074 RESID 48 (Y): HA 4.208 4.208 4.422 -0.214 RESID 48 (Y): CA 57.039 57.039 55.410 1.629 RESID 48 (Y): CB 38.419 38.419 37.561 0.858 RESID 48 (Y): H 6.887 6.887 7.704 -0.817 RESID 49 (K): N 124.631 124.631 122.173 2.458 RESID 49 (K): HA 3.595 3.595 3.646 -0.051 RESID 49 (K): CA 60.882 60.882 57.778 3.104 RESID 49 (K): CB 31.168 31.168 32.104 -0.936 RESID 49 (K): H 8.474 8.474 7.393 1.081 RESID 50 (G): N 117.591 117.591 114.156 3.435 RESID 50 (G): CA 45.041 45.041 45.386 -0.345 RESID 50 (G): H 9.482 9.482 8.618 0.864 RESID 51 (S): N 116.156 116.156 114.070 2.086 RESID 51 (S): HA 4.658 4.658 4.492 0.166 RESID 51 (S): CA 58.682 58.682 57.845 0.837 RESID 51 (S): CB 64.607 64.607 64.895 -0.288 RESID 51 (S): H 8.397 8.397 7.669 0.728 RESID 52 (C): N 114.800 114.800 117.907 -3.107 RESID 52 (C): HA 5.895 5.895 5.250 0.645 RESID 52 (C): CA 55.965 55.965 56.300 -0.335 RESID 52 (C): CB 31.719 31.719 30.053 1.666 RESID 52 (C): H 9.858 9.858 8.398 1.460 RESID 53 (F): N 122.839 122.839 123.636 -0.797 RESID 53 (F): HA 4.853 4.853 4.709 0.144 RESID 53 (F): CA 58.083 58.083 58.021 0.062 RESID 53 (F): CB 38.728 38.728 39.174 -0.446 RESID 53 (F): H 8.702 8.702 8.661 0.041 RESID 54 (H): N 119.944 119.944 122.900 -2.956 RESID 54 (H): HA 4.706 4.706 4.845 -0.139 RESID 54 (H): CA 56.985 56.985 54.972 2.013 RESID 54 (H): CB 31.344 31.344 30.674 0.670 RESID 54 (H): H 7.623 7.623 8.714 -1.091 RESID 55 (R): N 122.758 122.758 120.720 2.038 RESID 55 (R): HA 5.099 5.099 4.758 0.341 RESID 55 (R): CA 54.703 54.703 56.507 -1.804 RESID 55 (R): CB 33.771 33.771 30.962 2.809 RESID 55 (R): H 7.031 7.031 8.225 -1.194 RESID 56 (I): N 126.170 126.170 125.237 0.933 RESID 56 (I): HA 4.589 4.589 4.453 0.136 RESID 56 (I): CA 61.451 61.451 60.905 0.546 RESID 56 (I): CB 41.632 41.632 41.489 0.144 RESID 56 (I): H 9.166 9.166 8.854 0.312 RESID 57 (I): N 127.731 127.731 126.758 0.973 RESID 57 (I): HA 5.197 5.197 4.909 0.288 RESID 57 (I): CA 57.614 57.614 57.645 -0.031 RESID 57 (I): CB 40.015 40.015 39.476 0.539 RESID 57 (I): H 8.718 8.718 8.393 0.325 RESID 58 (P): HA 4.324 4.324 4.546 -0.222 RESID 58 (P): CA 62.949 62.949 63.022 -0.073 RESID 58 (P): CB 31.911 31.911 30.002 1.909 RESID 59 (G): N 113.877 113.877 108.667 5.210 RESID 59 (G): CA 45.178 45.178 45.778 -0.600 RESID 59 (G): H 9.679 9.679 8.297 1.382 RESID 60 (F): N 118.955 118.955 121.375 -2.420 RESID 60 (F): HA 5.093 5.093 5.087 0.006 RESID 60 (F): CA 56.745 56.745 58.414 -1.669 RESID 60 (F): CB 39.693 39.693 42.380 -2.687 RESID 60 (F): H 8.095 8.095 7.962 0.133 RESID 61 (M): N 110.963 110.963 111.350 -0.387 RESID 61 (M): HA 5.311 5.311 4.865 0.446 RESID 61 (M): CA 54.802 54.802 55.349 -0.547 RESID 61 (M): CB 34.892 34.892 33.840 1.052 RESID 61 (M): H 8.088 8.088 7.889 0.199 RESID 62 (C): N 114.627 114.627 119.321 -4.694 RESID 62 (C): HA 4.873 4.873 5.042 -0.169 RESID 62 (C): CA 57.335 57.335 56.451 0.884 RESID 62 (C): CB 60.060 60.060 30.067 29.993 RESID 62 (C): H 8.474 8.474 8.310 0.164 RESID 63 (Q): N 126.463 126.463 118.901 7.562 RESID 63 (Q): HA 5.376 5.376 4.803 0.573 RESID 63 (Q): CA 54.524 54.524 54.804 -0.280 RESID 63 (Q): CB 30.400 30.400 32.632 -2.232 RESID 63 (Q): H 9.651 9.651 8.337 1.314 RESID 64 (G): N 110.531 110.531 110.343 0.188 RESID 64 (G): CA 44.400 44.400 46.481 -2.081 RESID 64 (G): H 7.352 7.352 8.695 -1.343 RESID 65 (G): N 105.572 105.572 108.291 -2.719 RESID 65 (G): CA 46.425 46.425 44.231 2.193 RESID 65 (G): H 9.292 9.292 7.356 1.936 RESID 66 (D): N 123.656 123.656 121.424 2.232 RESID 66 (D): HA 4.290 4.290 4.675 -0.385 RESID 66 (D): CA 51.505 51.505 54.873 -3.368 RESID 66 (D): CB 38.702 38.702 41.826 -3.124 RESID 66 (D): H 9.910 9.910 8.601 1.309 RESID 67 (F): N 115.914 115.914 117.901 -1.987 RESID 67 (F): HA 4.597 4.597 5.020 -0.423 RESID 67 (F): CA 55.784 55.784 56.966 -1.182 RESID 67 (F): CB 39.357 39.357 39.706 -0.349 RESID 67 (F): H 6.624 6.624 8.014 -1.390 RESID 68 (T): N 108.853 108.853 116.414 -7.561 RESID 68 (T): HA 4.638 4.638 3.994 0.644 RESID 68 (T): CA 61.621 61.621 63.602 -1.981 RESID 68 (T): CB 68.789 68.789 69.031 -0.242 RESID 68 (T): H 7.320 7.320 8.147 -0.827 RESID 69 (R): N 121.780 121.780 119.932 1.848 RESID 69 (R): HA 4.362 4.362 4.252 0.110 RESID 69 (R): CA 55.028 55.028 55.411 -0.383 RESID 69 (R): CB 61.533 61.533 32.186 29.347 RESID 69 (R): H 8.655 8.655 7.834 0.821 RESID 70 (H): N 112.009 112.009 119.285 -7.276 RESID 70 (H): HA 4.398 4.398 4.397 0.001 RESID 70 (H): CA 57.135 57.135 56.402 0.733 RESID 70 (H): CB 58.434 58.434 27.653 30.781 RESID 70 (H): H 6.838 6.838 8.458 -1.620 RESID 71 (N): N 112.340 112.340 116.954 -4.614 RESID 71 (N): HA 4.595 4.595 4.585 0.010 RESID 71 (N): CA 52.160 52.160 53.273 -1.113 RESID 71 (N): CB 38.707 38.707 38.668 0.039 RESID 71 (N): H 7.519 7.519 8.575 -1.056 RESID 72 (G): N 110.239 110.239 103.783 6.456 RESID 72 (G): CA 44.573 44.573 45.451 -0.878 RESID 72 (G): H 9.619 9.619 8.545 1.074 RESID 73 (T): N 111.802 111.802 112.058 -0.256 RESID 73 (T): HA 4.487 4.487 4.000 0.487 RESID 73 (T): CA 62.070 62.070 62.567 -0.497 RESID 73 (T): CB 40.762 40.762 67.243 -26.481 RESID 73 (T): H 7.930 7.930 7.834 0.096 RESID 74 (G): N 113.668 113.668 107.392 6.276 RESID 74 (G): CA 44.908 44.908 44.111 0.797 RESID 74 (G): H 8.669 8.669 7.509 1.160 RESID 75 (G): N 108.813 108.813 107.724 1.089 RESID 75 (G): CA 43.037 43.037 43.967 -0.930 RESID 75 (G): H 8.066 8.066 8.125 -0.059 RESID 76 (K): N 115.526 115.526 123.453 -7.927 RESID 76 (K): HA 4.585 4.585 4.362 0.223 RESID 76 (K): CA 55.707 55.707 55.178 0.529 RESID 76 (K): CB 34.515 34.515 34.230 0.285 RESID 76 (K): H 6.981 6.981 8.065 -1.084 RESID 77 (S): N 114.105 114.105 115.040 -0.935 RESID 77 (S): HA 5.185 5.185 4.555 0.630 RESID 77 (S): CA 56.816 56.816 59.153 -2.337 RESID 77 (S): CB 38.963 38.963 63.515 -24.552 RESID 78 (I): N 110.963 110.963 116.399 -5.436 RESID 78 (I): HA 4.170 4.170 4.308 -0.138 RESID 78 (I): CA 63.517 63.517 61.739 1.778 RESID 78 (I): CB 37.308 37.308 37.881 -0.573 RESID 78 (I): H 8.557 8.557 8.861 -0.304 RESID 79 (Y): N 120.472 120.472 119.221 1.251 RESID 79 (Y): HA 4.667 4.667 4.732 -0.065 RESID 79 (Y): CA 56.147 56.147 56.909 -0.762 RESID 79 (Y): CB 38.725 38.725 38.710 0.015 RESID 79 (Y): H 8.007 8.007 7.840 0.167 RESID 80 (G): N 106.402 106.402 108.380 -1.978 RESID 80 (G): CA 43.748 43.748 44.959 -1.211 RESID 80 (G): H 7.115 7.115 7.762 -0.647 RESID 81 (E): N 122.838 122.838 122.524 0.314 RESID 81 (E): HA 3.946 3.946 4.229 -0.283 RESID 81 (E): CA 60.138 60.138 57.617 2.521 RESID 81 (E): CB 30.108 30.108 30.125 -0.017 RESID 81 (E): H 8.878 8.878 8.661 0.217 RESID 82 (K): HA 5.525 5.525 3.878 1.647 RESID 82 (K): CA 53.775 53.775 55.449 -1.673 RESID 82 (K): CB 36.311 36.311 33.711 2.600 RESID 82 (K): H 7.799 7.799 7.673 0.126 RESID 83 (F): N 116.432 116.432 114.743 1.689 RESID 83 (F): HA 4.945 4.945 4.872 0.073 RESID 83 (F): CA 55.737 55.737 54.724 1.013 RESID 83 (F): CB 41.294 41.294 41.307 -0.014 RESID 83 (F): H 9.147 9.147 7.911 1.236 RESID 84 (E): N 119.352 119.352 119.447 -0.095 RESID 84 (E): HA 3.802 3.802 4.367 -0.565 RESID 84 (E): CA 56.197 56.197 55.547 0.650 RESID 84 (E): CB 29.105 29.105 30.412 -1.307 RESID 84 (E): H 9.252 9.252 8.402 0.850 RESID 85 (D): N 118.583 118.583 120.506 -1.923 RESID 85 (D): HA 4.226 4.226 4.613 -0.387 RESID 85 (D): CA 53.974 53.974 55.220 -1.246 RESID 85 (D): CB 40.785 40.785 41.669 -0.884 RESID 85 (D): H 8.593 8.593 8.527 0.066 RESID 86 (E): N 131.488 131.488 124.361 7.127 RESID 86 (E): HA 3.795 3.795 4.118 -0.323 RESID 86 (E): CA 60.273 60.273 57.513 2.760 RESID 86 (E): CB 31.639 31.639 31.171 0.469 RESID 86 (E): H 9.461 9.461 8.867 0.594 RESID 87 (N): N 106.549 106.549 113.795 -7.246 RESID 87 (N): HA 4.130 4.130 3.945 0.185 RESID 87 (N): CA 52.589 52.589 51.736 0.853 RESID 87 (N): CB 39.349 39.349 40.255 -0.906 RESID 87 (N): H 7.044 7.044 7.764 -0.720 RESID 88 (F): N 112.731 112.731 116.575 -3.844 RESID 88 (F): HA 5.927 5.927 4.878 1.049 RESID 88 (F): CA 55.688 55.688 56.649 -0.961 RESID 88 (F): CB 38.820 38.820 38.861 -0.041 RESID 88 (F): H 8.319 8.319 7.931 0.388 RESID 89 (I): N 119.556 119.556 120.897 -1.341 RESID 89 (I): HA 3.652 3.652 3.825 -0.173 RESID 89 (I): CA 64.887 64.887 63.875 1.012 RESID 89 (I): CB 38.939 38.939 37.589 1.350 RESID 89 (I): H 8.302 8.302 7.892 0.410 RESID 90 (L): N 116.951 116.951 120.967 -4.016 RESID 90 (L): HA 4.456 4.456 4.367 0.089 RESID 90 (L): CA 54.185 54.185 53.393 0.792 RESID 90 (L): CB 41.910 41.910 41.166 0.744 RESID 90 (L): H 7.746 7.746 7.768 -0.022 RESID 91 (K): N 118.722 118.722 122.484 -3.762 RESID 91 (K): HA 4.628 4.628 4.163 0.465 RESID 91 (K): CA 54.315 54.315 55.685 -1.370 RESID 91 (K): CB 34.550 34.550 33.603 0.947 RESID 91 (K): H 8.057 8.057 8.255 -0.198 RESID 92 (H): N 122.221 122.221 122.263 -0.042 RESID 92 (H): HA 4.342 4.342 4.349 -0.007 RESID 92 (H): CA 56.756 56.756 56.915 -0.159 RESID 92 (H): CB 25.895 25.895 27.751 -1.856 RESID 92 (H): H 10.706 10.706 8.375 2.331 RESID 93 (T): N 110.178 110.178 116.550 -6.372 RESID 93 (T): HA 4.004 4.004 4.246 -0.242 RESID 93 (T): CA 63.018 63.018 62.657 0.361 RESID 93 (T): CB 69.341 69.341 70.212 -0.871 RESID 93 (T): H 7.261 7.261 7.773 -0.512 RESID 94 (G): N 106.990 106.990 108.445 -1.455 RESID 94 (G): CA 45.454 45.454 43.272 2.182 RESID 94 (G): H 7.489 7.489 7.801 -0.312 RESID 95 (P): HA 3.804 3.804 4.282 -0.478 RESID 95 (P): CA 62.539 62.539 62.815 -0.276 RESID 95 (P): CB 61.952 61.952 32.652 29.300 RESID 96 (G): N 109.908 109.908 106.956 2.952 RESID 96 (G): CA 44.829 44.829 45.688 -0.859 RESID 96 (G): H 9.271 9.271 8.814 0.457 RESID 97 (I): N 121.176 121.176 120.532 0.644 RESID 97 (I): HA 4.115 4.115 4.428 -0.313 RESID 97 (I): CA 59.311 59.311 59.687 -0.376 RESID 97 (I): CB 37.758 37.758 38.509 -0.751 RESID 97 (I): H 6.765 6.765 7.362 -0.597 RESID 98 (L): N 128.477 128.477 127.139 1.338 RESID 98 (L): HA 4.998 4.998 4.767 0.231 RESID 98 (L): CA 53.233 53.233 53.892 -0.659 RESID 98 (L): CB 43.625 43.625 44.856 -1.231 RESID 98 (L): H 7.872 7.872 8.635 -0.763 RESID 99 (S): N 118.325 118.325 116.790 1.535 RESID 99 (S): HA 5.316 5.316 5.091 0.225 RESID 99 (S): CA 54.909 54.909 56.965 -2.057 RESID 99 (S): CB 65.380 65.380 66.441 -1.061 RESID 99 (S): H 8.285 8.285 8.642 -0.357 RESID 100 (M): N 122.826 122.826 122.585 0.241 RESID 100 (M): HA 5.259 5.259 4.295 0.964 RESID 100 (M): CA 53.800 53.800 55.131 -1.331 RESID 100 (M): CB 30.960 30.960 31.247 -0.287 RESID 100 (M): H 8.544 8.544 8.567 -0.023 RESID 101 (A): N 125.971 125.971 125.127 0.844 RESID 101 (A): HA 4.276 4.276 3.020 1.256 RESID 101 (A): CA 51.498 51.498 52.919 -1.421 RESID 101 (A): CB 19.403 19.403 18.923 0.480 RESID 101 (A): H 7.999 7.999 7.543 0.456 RESID 102 (N): N 113.207 113.207 117.893 -4.686 RESID 102 (N): HA 4.576 4.576 4.570 0.006 RESID 102 (N): CA 53.841 53.841 52.540 1.301 RESID 102 (N): CB 40.379 40.379 38.951 1.428 RESID 102 (N): H 8.097 8.097 7.439 0.658 RESID 103 (A): N 123.056 123.056 121.588 1.468 RESID 103 (A): HA 4.785 4.785 4.438 0.347 RESID 103 (A): CA 50.154 50.154 53.260 -3.106 RESID 103 (A): CB 19.029 19.029 19.295 -0.266 RESID 103 (A): H 8.787 8.787 8.582 0.205 RESID 104 (G): N 108.942 108.942 106.762 2.180 RESID 104 (G): CA 43.409 43.409 44.956 -1.547 RESID 104 (G): H 8.111 8.111 8.428 -0.317 RESID 105 (P): HA 4.327 4.327 4.435 -0.108 RESID 105 (P): CA 63.883 63.883 63.218 0.665 RESID 105 (P): CB 31.902 31.902 30.009 1.893 RESID 106 (N): N 118.866 118.866 121.337 -2.471 RESID 106 (N): HA 3.997 3.997 4.467 -0.470 RESID 106 (N): CA 54.103 54.103 54.456 -0.353 RESID 106 (N): CB 36.992 36.992 37.277 -0.285 RESID 106 (N): H 8.866 8.866 8.193 0.673 RESID 107 (T): N 109.971 109.971 107.438 2.533 RESID 107 (T): HA 4.434 4.434 3.891 0.543 RESID 107 (T): CA 60.040 60.040 63.551 -3.511 RESID 107 (T): CB 39.196 39.196 67.779 -28.583 RESID 107 (T): H 10.165 10.165 8.494 1.671 RESID 108 (N): N 120.251 120.251 118.718 1.533 RESID 108 (N): HA 4.215 4.215 4.325 -0.110 RESID 108 (N): CA 55.448 55.448 56.234 -0.786 RESID 108 (N): CB 39.600 39.600 38.749 0.851 RESID 108 (N): H 7.349 7.349 7.978 -0.629 RESID 109 (G): N 110.632 110.632 106.407 4.225 RESID 109 (G): CA 46.039 46.039 46.100 -0.061 RESID 109 (G): H 9.188 9.188 8.507 0.681 RESID 110 (S): N 116.806 116.806 115.523 1.283 RESID 110 (S): HA 4.698 4.698 4.217 0.481 RESID 110 (S): CA 57.454 57.454 59.329 -1.875 RESID 110 (S): CB 65.964 65.964 61.768 4.196 RESID 110 (S): H 8.738 8.738 8.564 0.174 RESID 111 (Q): N 124.263 124.263 118.324 5.939 RESID 111 (Q): HA 5.168 5.168 4.333 0.835 RESID 111 (Q): CA 57.494 57.494 55.996 1.498 RESID 111 (Q): CB 31.632 31.632 29.972 1.660 RESID 111 (Q): H 8.388 8.388 7.595 0.793 RESID 112 (F): N 117.560 117.560 117.785 -0.225 RESID 112 (F): HA 5.714 5.714 4.036 1.678 RESID 112 (F): CA 55.447 55.447 58.408 -2.962 RESID 112 (F): CB 43.000 43.000 38.681 4.319 RESID 112 (F): H 8.058 8.058 7.514 0.544 RESID 113 (F): N 116.199 116.199 120.821 -4.622 RESID 113 (F): HA 5.670 5.670 4.157 1.513 RESID 113 (F): CA 54.437 54.437 53.981 0.456 RESID 113 (F): CB 42.617 42.617 38.038 4.579 RESID 113 (F): H 9.795 9.795 8.163 1.632 RESID 114 (I): N 118.391 118.391 122.391 -4.000 RESID 114 (I): HA 4.794 4.794 3.709 1.085 RESID 114 (I): CA 60.060 60.060 63.022 -2.962 RESID 114 (I): CB 40.162 40.162 38.038 2.124 RESID 114 (I): H 9.098 9.098 7.067 2.031 RESID 115 (C): N 125.271 125.271 128.867 -3.596 RESID 115 (C): HA 4.752 4.752 4.507 0.245 RESID 115 (C): CA 60.672 60.672 56.650 4.022 RESID 115 (C): CB 58.569 58.569 26.889 31.680 RESID 115 (C): H 9.597 9.597 8.303 1.294 RESID 116 (T): N 115.478 115.478 115.900 -0.422 RESID 116 (T): HA 4.324 4.324 4.297 0.027 RESID 116 (T): CA 60.720 60.720 61.067 -0.347 RESID 116 (T): CB 66.502 66.502 68.344 -1.842 RESID 116 (T): H 8.947 8.947 8.075 0.872 RESID 117 (A): N 121.996 121.996 122.031 -0.035 RESID 117 (A): HA 4.358 4.358 4.345 0.013 RESID 117 (A): CA 50.511 50.511 51.791 -1.280 RESID 117 (A): CB 22.608 22.608 20.726 1.882 RESID 117 (A): H 7.602 7.602 7.192 0.410 RESID 118 (K): N 119.550 119.550 122.343 -2.793 RESID 118 (K): HA 3.779 3.779 3.954 -0.175 RESID 118 (K): CA 57.664 57.664 57.383 0.281 RESID 118 (K): CB 32.499 32.499 31.592 0.907 RESID 118 (K): H 8.690 8.690 8.367 0.323 RESID 119 (T): N 118.759 118.759 118.119 0.640 RESID 119 (T): HA 3.623 3.623 1.997 1.626 RESID 119 (T): CA 57.088 57.088 58.656 -1.568 RESID 119 (T): H 7.328 7.328 7.912 -0.584 RESID 120 (E): N 124.407 124.407 121.989 2.418 RESID 120 (E): HA 4.120 4.120 4.052 0.068 RESID 120 (E): CA 59.072 59.072 58.079 0.993 RESID 120 (E): H 9.092 9.092 7.194 1.898 RESID 121 (W): N 117.495 117.495 119.211 -1.716 RESID 121 (W): HA 4.653 4.653 4.414 0.239 RESID 121 (W): CA 59.461 59.461 58.261 1.200 RESID 121 (W): CB 26.750 26.750 28.233 -1.483 RESID 121 (W): H 7.251 7.251 7.486 -0.235 RESID 122 (L): N 119.528 119.528 119.440 0.088 RESID 122 (L): HA 4.251 4.251 3.968 0.283 RESID 122 (L): CA 54.500 54.500 56.470 -1.970 RESID 122 (L): CB 38.899 38.899 41.406 -2.507 RESID 122 (L): H 7.019 7.019 6.742 0.277 RESID 123 (D): N 121.832 121.832 117.130 4.702 RESID 123 (D): HA 5.165 5.165 4.304 0.861 RESID 123 (D): CA 55.856 55.856 55.175 0.681 RESID 123 (D): CB 39.372 39.372 39.997 -0.625 RESID 123 (D): H 7.607 7.607 7.839 -0.232 RESID 124 (G): N 110.836 110.836 106.333 4.503 RESID 124 (G): CA 45.023 45.023 45.803 -0.780 RESID 124 (G): H 9.522 9.522 8.644 0.878 RESID 125 (K): N 115.016 115.016 117.794 -2.778 RESID 125 (K): HA 4.109 4.109 4.192 -0.083 RESID 125 (K): CA 56.248 56.248 56.881 -0.633 RESID 125 (K): CB 35.389 35.389 32.493 2.896 RESID 125 (K): H 7.727 7.727 8.335 -0.608 RESID 126 (H): N 119.223 119.223 115.369 3.854 RESID 126 (H): HA 4.799 4.799 4.907 -0.108 RESID 126 (H): CA 54.559 54.559 54.545 0.014 RESID 126 (H): H 7.571 7.571 7.599 -0.028 RESID 127 (V): N 124.730 124.730 121.454 3.276 RESID 127 (V): HA 4.258 4.258 4.383 -0.125 RESID 127 (V): CA 63.647 63.647 61.378 2.269 RESID 127 (V): CB 33.416 33.416 33.198 0.218 RESID 127 (V): H 8.474 8.474 8.752 -0.278 RESID 128 (V): N 132.814 132.814 128.157 4.657 RESID 128 (V): HA 4.150 4.150 4.311 -0.161 RESID 128 (V): CB 31.369 31.369 32.300 -0.931 RESID 128 (V): H 9.470 9.470 8.848 0.622 RESID 129 (F): N 117.478 117.478 121.646 -4.168 RESID 129 (F): HA 5.253 5.253 5.002 0.251 RESID 129 (F): CA 55.907 55.907 56.532 -0.625 RESID 129 (F): CB 42.456 42.456 40.311 2.145 RESID 129 (F): H 8.086 8.086 8.188 -0.102 RESID 130 (G): N 110.497 110.497 107.913 2.584 RESID 130 (G): CA 46.394 46.394 45.328 1.066 RESID 130 (G): H 7.297 7.297 7.413 -0.116 RESID 131 (K): N 115.059 115.059 117.884 -2.825 RESID 131 (K): HA 5.207 5.207 4.820 0.387 RESID 131 (K): CA 54.795 54.795 55.999 -1.204 RESID 131 (K): CB 35.852 35.852 35.666 0.186 RESID 131 (K): H 8.353 8.353 8.430 -0.077 RESID 132 (V): N 123.802 123.802 126.515 -2.713 RESID 132 (V): HA 3.888 3.888 3.822 0.066 RESID 132 (V): CA 63.947 63.947 64.718 -0.771 RESID 132 (V): CB 32.547 32.547 31.084 1.463 RESID 132 (V): H 9.015 9.015 8.815 0.200 RESID 133 (K): N 131.324 131.324 127.811 3.513 RESID 133 (K): HA 4.424 4.424 4.130 0.294 RESID 133 (K): CA 56.659 56.659 57.339 -0.680 RESID 133 (K): CB 33.867 33.867 33.106 0.761 RESID 133 (K): H 9.469 9.469 8.728 0.741 RESID 134 (E): N 118.178 118.178 114.556 3.622 RESID 134 (E): HA 4.559 4.559 4.424 0.135 RESID 134 (E): CA 55.148 55.148 55.540 -0.392 RESID 134 (E): CB 32.736 32.736 32.651 0.085 RESID 134 (E): H 7.543 7.543 7.551 -0.008 RESID 135 (G): N 107.767 107.767 107.768 -0.001 RESID 135 (G): CA 45.867 45.867 46.381 -0.514 RESID 135 (G): H 8.693 8.693 8.727 -0.034 RESID 136 (M): N 122.307 122.307 119.156 3.151 RESID 136 (M): HA 4.437 4.437 4.067 0.370 RESID 136 (M): CA 56.659 56.659 57.896 -1.237 RESID 136 (M): CB 30.025 30.025 32.716 -2.691 RESID 136 (M): H 8.790 8.790 8.328 0.462 RESID 137 (N): N 114.221 114.221 116.891 -2.670 RESID 137 (N): HA 4.450 4.450 4.421 0.029 RESID 137 (N): CA 55.926 55.926 55.922 0.004 RESID 137 (N): CB 35.817 35.817 37.358 -1.541 RESID 137 (N): H 8.849 8.849 8.535 0.314 RESID 138 (I): N 123.949 123.949 119.255 4.694 RESID 138 (I): HA 3.750 3.750 3.913 -0.163 RESID 138 (I): CA 61.331 61.331 63.474 -2.143 RESID 138 (I): CB 34.340 34.340 36.655 -2.315 RESID 138 (I): H 7.642 7.642 8.071 -0.429 RESID 139 (V): N 121.654 121.654 119.483 2.171 RESID 139 (V): HA 3.844 3.844 3.754 0.090 RESID 139 (V): CA 66.031 66.031 67.136 -1.105 RESID 139 (V): CB 30.976 30.976 31.256 -0.280 RESID 139 (V): H 7.244 7.244 7.870 -0.626 RESID 140 (E): N 117.078 117.078 118.727 -1.649 RESID 140 (E): HA 4.043 4.043 4.153 -0.110 RESID 140 (E): CA 59.162 59.162 59.547 -0.385 RESID 140 (E): CB 29.419 29.419 29.367 0.052 RESID 140 (E): H 8.291 8.291 7.836 0.455 RESID 141 (A): N 120.813 120.813 122.413 -1.600 RESID 141 (A): HA 4.061 4.061 4.158 -0.097 RESID 141 (A): CA 54.729 54.729 54.800 -0.071 RESID 141 (A): CB 18.016 18.016 18.511 -0.494 RESID 141 (A): H 7.495 7.495 7.244 0.251 RESID 142 (M): N 117.301 117.301 117.730 -0.429 RESID 142 (M): HA 3.938 3.938 4.282 -0.344 RESID 142 (M): CA 59.610 59.610 59.279 0.331 RESID 142 (M): CB 33.678 33.678 32.422 1.256 RESID 142 (M): H 8.259 8.259 8.055 0.204 RESID 143 (E): N 116.052 116.052 117.304 -1.252 RESID 143 (E): HA 3.716 3.716 4.083 -0.367 RESID 143 (E): CA 59.182 59.182 59.000 0.182 RESID 143 (E): CB 30.271 30.271 28.802 1.469 RESID 143 (E): H 7.832 7.832 8.004 -0.172 RESID 144 (R): N 114.357 114.357 119.811 -5.454 RESID 144 (R): HA 3.922 3.922 4.003 -0.081 RESID 144 (R): CA 57.542 57.542 57.796 -0.254 RESID 144 (R): CB 29.303 29.303 29.208 0.095 RESID 144 (R): H 7.034 7.034 7.284 -0.250 RESID 145 (F): N 115.146 115.146 116.159 -1.013 RESID 145 (F): HA 4.793 4.793 4.677 0.116 RESID 145 (F): CA 57.614 57.614 57.680 -0.066 RESID 145 (F): CB 38.913 38.913 39.495 -0.583 RESID 145 (F): H 7.624 7.624 7.966 -0.342 RESID 146 (G): N 104.498 104.498 106.929 -2.431 RESID 146 (G): CA 44.149 44.149 43.670 0.478 RESID 146 (G): H 7.514 7.514 7.385 0.129 RESID 147 (S): N 109.815 109.815 115.969 -6.154 RESID 147 (S): HA 4.755 4.755 4.767 -0.012 RESID 147 (S): CA 58.033 58.033 57.274 0.759 RESID 147 (S): H 8.190 8.190 8.647 -0.457 RESID 148 (R): N 119.789 119.789 124.531 -4.742 RESID 148 (R): HA 4.167 4.167 4.261 -0.094 RESID 148 (R): CA 59.491 59.491 56.728 2.763 RESID 148 (R): CB 29.662 29.662 27.554 2.108 RESID 148 (R): H 8.795 8.795 8.854 -0.059 RESID 149 (N): N 111.378 111.378 116.707 -5.329 RESID 149 (N): HA 4.834 4.834 4.732 0.102 RESID 149 (N): CA 52.120 52.120 53.589 -1.469 RESID 149 (N): CB 38.241 38.241 40.785 -2.543 RESID 149 (N): H 7.841 7.841 8.603 -0.762 RESID 150 (G): N 109.893 109.893 109.176 0.717 RESID 150 (G): CA 44.897 44.897 45.769 -0.872 RESID 150 (G): H 8.040 8.040 7.721 0.319 RESID 151 (K): N 119.608 119.608 121.747 -2.139 RESID 151 (K): HA 4.405 4.405 4.622 -0.217 RESID 151 (K): CA 57.045 57.045 57.022 0.023 RESID 151 (K): CB 32.269 32.269 33.465 -1.196 RESID 151 (K): H 7.525 7.525 7.959 -0.434 RESID 152 (T): N 116.317 116.317 109.763 6.554 RESID 152 (T): HA 5.532 5.532 4.954 0.578 RESID 152 (T): CA 59.953 59.953 59.939 0.014 RESID 152 (T): CB 71.108 71.108 71.337 -0.229 RESID 152 (T): H 8.823 8.823 8.314 0.509 RESID 153 (S): N 116.804 116.804 116.791 0.013 RESID 153 (S): HA 4.456 4.456 4.607 -0.151 RESID 153 (S): CA 58.712 58.712 60.297 -1.585 RESID 153 (S): CB 63.477 63.477 64.201 -0.724 RESID 153 (S): H 9.412 9.412 8.983 0.429 RESID 154 (K): N 119.068 119.068 121.004 -1.936 RESID 154 (K): HA 4.532 4.532 4.194 0.338 RESID 154 (K): CA 54.400 54.400 56.413 -2.013 RESID 154 (K): CB 38.406 38.406 33.158 5.248 RESID 154 (K): H 7.527 7.527 8.246 -0.719 RESID 155 (K): N 121.541 121.541 121.109 0.432 RESID 155 (K): HA 4.313 4.313 4.505 -0.192 RESID 155 (K): CA 56.147 56.147 55.121 1.026 RESID 155 (K): CB 31.988 31.988 32.457 -0.469 RESID 155 (K): H 8.791 8.791 8.298 0.493 RESID 156 (I): N 133.980 133.980 129.942 4.038 RESID 156 (I): HA 5.093 5.093 5.045 0.048 RESID 156 (I): CA 59.264 59.264 60.590 -1.326 RESID 156 (I): CB 36.840 36.840 37.925 -1.085 RESID 156 (I): H 9.606 9.606 8.848 0.758 RESID 157 (T): N 116.977 116.977 121.200 -4.223 RESID 157 (T): HA 5.274 5.274 5.247 0.027 RESID 157 (T): CA 59.475 59.475 59.627 -0.152 RESID 157 (T): CB 72.475 72.475 71.983 0.492 RESID 157 (T): H 9.233 9.233 8.453 0.780 RESID 158 (I): N 121.529 121.529 121.670 -0.141 RESID 158 (I): HA 4.242 4.242 5.000 -0.758 RESID 158 (I): CA 60.868 60.868 60.134 0.734 RESID 158 (I): CB 36.790 36.790 38.865 -2.075 RESID 158 (I): H 8.580 8.580 8.175 0.405 RESID 159 (A): N 132.313 132.313 131.816 0.497 RESID 159 (A): HA 4.124 4.124 4.240 -0.116 RESID 159 (A): CA 54.073 54.073 53.600 0.473 RESID 159 (A): CB 19.013 19.013 19.700 -0.686 RESID 159 (A): H 8.873 8.873 8.659 0.214 RESID 160 (D): N 111.257 111.257 116.757 -5.500 RESID 160 (D): HA 4.890 4.890 4.748 0.142 RESID 160 (D): CA 52.639 52.639 53.123 -0.484 RESID 160 (D): CB 43.587 43.587 43.137 0.450 RESID 160 (D): H 8.066 8.066 7.895 0.171 RESID 161 (C): N 115.837 115.837 119.019 -3.182 RESID 161 (C): HA 4.544 4.544 4.198 0.346 RESID 161 (C): CA 55.148 55.148 55.925 -0.777 RESID 161 (C): CB 31.137 31.137 31.163 -0.026 RESID 161 (C): H 8.591 8.591 8.404 0.187 RESID 162 (G): N 103.888 103.888 108.169 -4.281 RESID 162 (G): CA 45.349 45.349 45.260 0.089 RESID 162 (G): H 6.844 6.844 7.678 -0.834 RESID 163 (Q): N 120.718 120.718 121.972 -1.254 RESID 163 (Q): HA 5.069 5.069 4.275 0.794 RESID 163 (Q): CA 54.809 54.809 56.360 -1.551 RESID 163 (Q): CB 30.590 30.590 28.422 2.168 RESID 163 (Q): H 9.066 9.066 8.579 0.487 RESID 164 (L): N 125.816 125.816 126.463 -0.647 RESID 164 (L): HA 4.607 4.607 3.942 0.665 RESID 164 (L): CA 54.739 54.739 57.139 -2.400 RESID 164 (L): CB 43.362 43.362 41.477 1.885 RESID 164 (L): H 8.593 8.593 8.724 -0.131 N HA C CA CB H RESID 3 (N): 3.123 -0.077 ----- 0.031 -2.690 0.099 RESID 4 (P): ----- 0.248 ----- -0.113 0.548 ----- RESID 5 (T): -2.643 0.747 ----- -0.551 -30.247 0.612 RESID 6 (V): -1.639 0.419 ----- 0.312 0.673 0.306 RESID 7 (F): 3.060 0.701 ----- -0.062 0.569 1.457 RESID 8 (F): -0.601 1.028 ----- -3.675 1.579 1.405 RESID 9 (D): -0.812 1.009 ----- -0.376 -0.119 1.059 RESID 10 (I): -1.586 0.705 ----- -2.512 0.481 0.800 RESID 11 (A): 1.979 0.236 ----- 0.430 29.314 0.533 RESID 12 (V): -2.302 -0.190 ----- -0.189 0.706 0.154 RESID 13 (D): 2.299 0.052 ----- 0.197 -0.345 0.994 RESID 14 (G): -2.551 ----- ----- 0.134 ----- -0.010 RESID 15 (E): -0.941 0.156 ----- -0.169 0.072 0.393 RESID 16 (P): ----- -0.391 ----- 1.538 29.679 ----- RESID 17 (L): 1.955 0.587 ----- -1.323 1.633 0.325 RESID 18 (G): -2.594 ----- ----- -0.191 ----- -0.099 RESID 19 (R): 0.018 0.767 ----- -0.598 -0.147 -0.000 RESID 20 (V): 4.405 -0.072 ----- -1.722 1.472 0.650 RESID 21 (S): -0.254 0.229 ----- -0.488 -29.048 0.892 RESID 22 (F): 0.306 -0.049 ----- -1.612 -1.148 0.206 RESID 23 (E): -1.144 0.239 ----- -0.122 1.531 -0.283 RESID 24 (L): -4.852 0.180 ----- -3.227 0.231 0.398 RESID 25 (F): 1.737 0.419 ----- -2.789 -0.764 -0.173 RESID 26 (A): 3.105 -0.492 ----- -0.229 0.096 0.466 RESID 27 (D): -2.892 -0.255 ----- -1.038 -1.947 0.779 RESID 28 (K): -0.412 0.121 ----- -0.672 1.131 -0.347 RESID 29 (V): -0.162 -0.212 ----- -0.425 0.527 0.177 RESID 30 (P): ----- 0.057 ----- 0.221 -0.791 ----- RESID 31 (K): 5.079 -0.083 ----- 1.426 0.650 2.436 RESID 32 (T): 10.664 0.053 ----- -27.537 -29.660 2.748 RESID 33 (A): 0.014 -0.237 ----- 0.382 0.019 0.799 RESID 34 (E): -0.793 0.494 ----- -1.488 28.316 -0.246 RESID 35 (N): -3.461 -0.467 ----- 0.034 0.890 -0.831 RESID 36 (F): -2.503 -0.260 ----- 0.215 0.886 -0.782 RESID 37 (R): 0.601 -0.421 ----- 0.718 -0.480 0.331 RESID 38 (A): -3.762 -0.018 ----- -0.730 -0.088 0.402 RESID 39 (L): 2.083 -0.397 ----- 0.052 -1.102 0.254 RESID 40 (S): 4.731 0.558 ----- 0.457 -0.174 -0.232 RESID 41 (T): -3.530 0.199 ----- -1.702 -0.279 -0.334 RESID 42 (G): -1.203 ----- ----- 0.498 ----- -0.267 RESID 43 (E): -4.270 0.118 ----- -0.396 0.821 0.246 RESID 44 (K): -1.167 0.181 ----- -2.881 -2.389 1.228 RESID 45 (G): -0.106 ----- ----- -0.584 ----- -0.283 RESID 46 (F): -3.127 -0.510 ----- -1.443 -0.403 -1.025 RESID 47 (G): -1.206 ----- ----- 0.239 ----- -0.648 RESID 48 (Y): -2.074 -0.214 ----- 1.629 0.858 -0.817 RESID 49 (K): 2.458 -0.051 ----- 3.104 -0.936 1.081 RESID 50 (G): 3.435 ----- ----- -0.345 ----- 0.864 RESID 51 (S): 2.086 0.166 ----- 0.837 -0.288 0.728 RESID 52 (C): -3.107 0.645 ----- -0.335 1.666 1.460 RESID 53 (F): -0.797 0.144 ----- 0.062 -0.446 0.041 RESID 54 (H): -2.956 -0.139 ----- 2.013 0.670 -1.091 RESID 55 (R): 2.038 0.341 ----- -1.804 2.809 -1.194 RESID 56 (I): 0.933 0.136 ----- 0.546 0.144 0.312 RESID 57 (I): 0.973 0.288 ----- -0.031 0.539 0.325 RESID 58 (P): ----- -0.222 ----- -0.073 1.909 ----- RESID 59 (G): 5.210 ----- ----- -0.600 ----- 1.382 RESID 60 (F): -2.420 0.006 ----- -1.669 -2.687 0.133 RESID 61 (M): -0.387 0.446 ----- -0.547 1.052 0.199 RESID 62 (C): -4.694 -0.169 ----- 0.884 29.993 0.164 RESID 63 (Q): 7.562 0.573 ----- -0.280 -2.232 1.314 RESID 64 (G): 0.188 ----- ----- -2.081 ----- -1.343 RESID 65 (G): -2.719 ----- ----- 2.193 ----- 1.936 RESID 66 (D): 2.232 -0.385 ----- -3.368 -3.124 1.309 RESID 67 (F): -1.987 -0.423 ----- -1.182 -0.349 -1.390 RESID 68 (T): -7.561 0.644 ----- -1.981 -0.242 -0.827 RESID 69 (R): 1.848 0.110 ----- -0.383 29.347 0.821 RESID 70 (H): -7.276 0.001 ----- 0.733 30.781 -1.620 RESID 71 (N): -4.614 0.010 ----- -1.113 0.039 -1.056 RESID 72 (G): 6.456 ----- ----- -0.878 ----- 1.074 RESID 73 (T): -0.256 0.487 ----- -0.497 -26.481 0.096 RESID 74 (G): 6.276 ----- ----- 0.797 ----- 1.160 RESID 75 (G): 1.089 ----- ----- -0.930 ----- -0.059 RESID 76 (K): -7.927 0.223 ----- 0.529 0.285 -1.084 RESID 77 (S): -0.935 0.630 ----- -2.337 -24.552 ----- RESID 78 (I): -5.436 -0.138 ----- 1.778 -0.573 -0.304 RESID 79 (Y): 1.251 -0.065 ----- -0.762 0.015 0.167 RESID 80 (G): -1.978 ----- ----- -1.211 ----- -0.647 RESID 81 (E): 0.314 -0.283 ----- 2.521 -0.017 0.217 RESID 82 (K): ----- 1.647 ----- -1.673 2.600 0.126 RESID 83 (F): 1.689 0.073 ----- 1.013 -0.014 1.236 RESID 84 (E): -0.095 -0.565 ----- 0.650 -1.307 0.850 RESID 85 (D): -1.923 -0.387 ----- -1.246 -0.884 0.066 RESID 86 (E): 7.127 -0.323 ----- 2.760 0.469 0.594 RESID 87 (N): -7.246 0.185 ----- 0.853 -0.906 -0.720 RESID 88 (F): -3.844 1.049 ----- -0.961 -0.041 0.388 RESID 89 (I): -1.341 -0.173 ----- 1.012 1.350 0.410 RESID 90 (L): -4.016 0.089 ----- 0.792 0.744 -0.022 RESID 91 (K): -3.762 0.465 ----- -1.370 0.947 -0.198 RESID 92 (H): -0.042 -0.007 ----- -0.159 -1.856 2.331 RESID 93 (T): -6.372 -0.242 ----- 0.361 -0.871 -0.512 RESID 94 (G): -1.455 ----- ----- 2.182 ----- -0.312 RESID 95 (P): ----- -0.478 ----- -0.276 29.300 ----- RESID 96 (G): 2.952 ----- ----- -0.859 ----- 0.457 RESID 97 (I): 0.644 -0.313 ----- -0.376 -0.751 -0.597 RESID 98 (L): 1.338 0.231 ----- -0.659 -1.231 -0.763 RESID 99 (S): 1.535 0.225 ----- -2.057 -1.061 -0.357 RESID 100 (M): 0.241 0.964 ----- -1.331 -0.287 -0.023 RESID 101 (A): 0.844 1.256 ----- -1.421 0.480 0.456 RESID 102 (N): -4.686 0.006 ----- 1.301 1.428 0.658 RESID 103 (A): 1.468 0.347 ----- -3.106 -0.266 0.205 RESID 104 (G): 2.180 ----- ----- -1.547 ----- -0.317 RESID 105 (P): ----- -0.108 ----- 0.665 1.893 ----- RESID 106 (N): -2.471 -0.470 ----- -0.353 -0.285 0.673 RESID 107 (T): 2.533 0.543 ----- -3.511 -28.583 1.671 RESID 108 (N): 1.533 -0.110 ----- -0.786 0.851 -0.629 RESID 109 (G): 4.225 ----- ----- -0.061 ----- 0.681 RESID 110 (S): 1.283 0.481 ----- -1.875 4.196 0.174 RESID 111 (Q): 5.939 0.835 ----- 1.498 1.660 0.793 RESID 112 (F): -0.225 1.678 ----- -2.962 4.319 0.544 RESID 113 (F): -4.622 1.513 ----- 0.456 4.579 1.632 RESID 114 (I): -4.000 1.085 ----- -2.962 2.124 2.031 RESID 115 (C): -3.596 0.245 ----- 4.022 31.680 1.294 RESID 116 (T): -0.422 0.027 ----- -0.347 -1.842 0.872 RESID 117 (A): -0.035 0.013 ----- -1.280 1.882 0.410 RESID 118 (K): -2.793 -0.175 ----- 0.281 0.907 0.323 RESID 119 (T): 0.640 1.626 ----- -1.568 ----- -0.584 RESID 120 (E): 2.418 0.068 ----- 0.993 ----- 1.898 RESID 121 (W): -1.716 0.239 ----- 1.200 -1.483 -0.235 RESID 122 (L): 0.088 0.283 ----- -1.970 -2.507 0.277 RESID 123 (D): 4.702 0.861 ----- 0.681 -0.625 -0.232 RESID 124 (G): 4.503 ----- ----- -0.780 ----- 0.878 RESID 125 (K): -2.778 -0.083 ----- -0.633 2.896 -0.608 RESID 126 (H): 3.854 -0.108 ----- 0.014 ----- -0.028 RESID 127 (V): 3.276 -0.125 ----- 2.269 0.218 -0.278 RESID 128 (V): 4.657 -0.161 ----- ----- -0.931 0.622 RESID 129 (F): -4.168 0.251 ----- -0.625 2.145 -0.102 RESID 130 (G): 2.584 ----- ----- 1.066 ----- -0.116 RESID 131 (K): -2.825 0.387 ----- -1.204 0.186 -0.077 RESID 132 (V): -2.713 0.066 ----- -0.771 1.463 0.200 RESID 133 (K): 3.513 0.294 ----- -0.680 0.761 0.741 RESID 134 (E): 3.622 0.135 ----- -0.392 0.085 -0.008 RESID 135 (G): -0.001 ----- ----- -0.514 ----- -0.034 RESID 136 (M): 3.151 0.370 ----- -1.237 -2.691 0.462 RESID 137 (N): -2.670 0.029 ----- 0.004 -1.541 0.314 RESID 138 (I): 4.694 -0.163 ----- -2.143 -2.315 -0.429 RESID 139 (V): 2.171 0.090 ----- -1.105 -0.280 -0.626 RESID 140 (E): -1.649 -0.110 ----- -0.385 0.052 0.455 RESID 141 (A): -1.600 -0.097 ----- -0.071 -0.494 0.251 RESID 142 (M): -0.429 -0.344 ----- 0.331 1.256 0.204 RESID 143 (E): -1.252 -0.367 ----- 0.182 1.469 -0.172 RESID 144 (R): -5.454 -0.081 ----- -0.254 0.095 -0.250 RESID 145 (F): -1.013 0.116 ----- -0.066 -0.583 -0.342 RESID 146 (G): -2.431 ----- ----- 0.478 ----- 0.129 RESID 147 (S): -6.154 -0.012 ----- 0.759 ----- -0.457 RESID 148 (R): -4.742 -0.094 ----- 2.763 2.108 -0.059 RESID 149 (N): -5.329 0.102 ----- -1.469 -2.543 -0.762 RESID 150 (G): 0.717 ----- ----- -0.872 ----- 0.319 RESID 151 (K): -2.139 -0.217 ----- 0.023 -1.196 -0.434 RESID 152 (T): 6.554 0.578 ----- 0.014 -0.229 0.509 RESID 153 (S): 0.013 -0.151 ----- -1.585 -0.724 0.429 RESID 154 (K): -1.936 0.338 ----- -2.013 5.248 -0.719 RESID 155 (K): 0.432 -0.192 ----- 1.026 -0.469 0.493 RESID 156 (I): 4.038 0.048 ----- -1.326 -1.085 0.758 RESID 157 (T): -4.223 0.027 ----- -0.152 0.492 0.780 RESID 158 (I): -0.141 -0.758 ----- 0.734 -2.075 0.405 RESID 159 (A): 0.497 -0.116 ----- 0.473 -0.686 0.214 RESID 160 (D): -5.500 0.142 ----- -0.484 0.450 0.171 RESID 161 (C): -3.182 0.346 ----- -0.777 -0.026 0.187 RESID 162 (G): -4.281 ----- ----- 0.089 ----- -0.834 RESID 163 (Q): -1.254 0.794 ----- -1.551 2.168 0.487 RESID 164 (L): -0.647 0.665 ----- -2.400 1.885 -0.131 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 155 Average Difference: 0.320 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 186 Average Difference: -0.142 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.561 ppm Count: 162 Average Difference: 0.523 +/- 2.514 ppm DATA CS_STAT_INFO CB RMS: 9.452 ppm Count: 136 Average Difference: -0.659 +/- 9.464 ppm DATA CS_STAT_INFO HN RMS: 0.796 ppm Count: 155 Average Difference: -0.232 +/- 0.764 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.176 4.176 4.370 -0.194 RESID 2 (V): CA 61.492 61.492 62.012 -0.520 RESID 2 (V): CB 33.126 33.126 33.838 -0.712 RESID 3 (N): N 126.515 126.515 125.975 0.540 RESID 3 (N): HA 5.137 5.137 5.080 0.057 RESID 3 (N): CA 51.008 51.008 50.695 0.313 RESID 3 (N): CB 37.799 37.799 39.521 -1.722 RESID 3 (N): H 8.600 8.600 8.524 0.076 RESID 4 (P): HA 4.753 4.753 4.414 0.339 RESID 4 (P): CA 62.669 62.669 62.840 -0.171 RESID 4 (P): CB 33.138 33.138 32.530 0.608 RESID 5 (T): N 114.826 114.826 116.706 -1.880 RESID 5 (T): HA 5.716 5.716 4.849 0.867 RESID 5 (T): CA 60.698 60.698 61.620 -0.922 RESID 5 (T): CB 41.142 41.142 72.194 -31.052 RESID 5 (T): H 8.771 8.771 8.119 0.652 RESID 6 (V): N 120.113 120.113 123.498 -3.385 RESID 6 (V): HA 5.339 5.339 5.435 -0.096 RESID 6 (V): CA 58.797 58.797 59.301 -0.504 RESID 6 (V): CB 36.135 36.135 35.126 1.009 RESID 6 (V): H 8.741 8.741 8.266 0.475 RESID 7 (F): N 118.968 118.968 122.857 -3.889 RESID 7 (F): HA 5.895 5.895 5.023 0.872 RESID 7 (F): CA 55.688 55.688 55.005 0.683 RESID 7 (F): CB 43.043 43.043 41.600 1.443 RESID 7 (F): H 8.954 8.954 8.321 0.633 RESID 8 (F): N 116.774 116.774 120.812 -4.038 RESID 8 (F): HA 5.317 5.317 4.920 0.397 RESID 8 (F): CA 53.423 53.423 57.241 -3.818 RESID 8 (F): CB 42.870 42.870 41.727 1.143 RESID 8 (F): H 9.540 9.540 8.746 0.794 RESID 9 (D): N 123.959 123.959 125.213 -1.254 RESID 9 (D): HA 5.533 5.533 4.800 0.733 RESID 9 (D): CA 54.765 54.765 55.582 -0.817 RESID 9 (D): CB 41.313 41.313 41.208 0.105 RESID 9 (D): H 9.266 9.266 9.132 0.134 RESID 10 (I): N 124.122 124.122 125.608 -1.486 RESID 10 (I): HA 5.172 5.172 4.346 0.826 RESID 10 (I): CA 58.159 58.159 60.921 -2.762 RESID 10 (I): CB 37.703 37.703 37.332 0.371 RESID 10 (I): H 9.030 9.030 8.022 1.008 RESID 11 (A): N 132.244 132.244 130.059 2.185 RESID 11 (A): HA 5.165 5.165 4.991 0.174 RESID 11 (A): CA 50.664 50.664 50.385 0.279 RESID 11 (A): CB 52.561 52.561 23.117 29.444 RESID 11 (A): H 9.603 9.603 9.041 0.562 RESID 12 (V): N 118.199 118.199 120.989 -2.790 RESID 12 (V): HA 4.511 4.511 4.672 -0.161 RESID 12 (V): CA 60.426 60.426 61.772 -1.346 RESID 12 (V): CB 33.181 33.181 33.375 -0.194 RESID 12 (V): H 8.943 8.943 8.785 0.158 RESID 13 (D): N 130.748 130.748 128.715 2.033 RESID 13 (D): HA 4.320 4.320 4.275 0.045 RESID 13 (D): CA 55.826 55.826 55.682 0.144 RESID 13 (D): CB 39.835 39.835 40.367 -0.532 RESID 13 (D): H 9.846 9.846 8.986 0.860 RESID 14 (G): N 101.493 101.493 103.648 -2.155 RESID 14 (G): CA 45.082 45.082 44.974 0.108 RESID 14 (G): H 8.558 8.558 8.594 -0.036 RESID 15 (E): N 123.014 123.014 123.763 -0.749 RESID 15 (E): HA 4.836 4.836 4.699 0.137 RESID 15 (E): CA 52.753 52.753 52.851 -0.098 RESID 15 (E): CB 30.236 30.236 30.212 0.024 RESID 15 (E): H 8.046 8.046 7.642 0.404 RESID 16 (P): HA 4.176 4.176 4.630 -0.454 RESID 16 (P): CA 64.546 64.546 62.995 1.551 RESID 16 (P): CB 62.111 62.111 32.435 29.676 RESID 17 (L): N 125.784 125.784 123.761 2.023 RESID 17 (L): HA 4.687 4.687 4.169 0.518 RESID 17 (L): CA 55.348 55.348 56.471 -1.123 RESID 17 (L): CB 44.157 44.157 42.635 1.522 RESID 17 (L): H 9.189 9.189 8.797 0.392 RESID 18 (G): N 102.200 102.200 104.861 -2.661 RESID 18 (G): CA 44.969 44.969 44.626 0.343 RESID 18 (G): H 7.256 7.256 7.417 -0.161 RESID 19 (R): N 120.995 120.995 122.837 -1.842 RESID 19 (R): HA 5.622 5.622 4.744 0.878 RESID 19 (R): CA 55.015 55.015 54.962 0.053 RESID 19 (R): CB 33.340 33.340 32.339 1.001 RESID 19 (R): H 8.320 8.320 8.319 0.001 RESID 20 (V): N 126.616 126.616 124.709 1.907 RESID 20 (V): HA 4.603 4.603 4.816 -0.213 RESID 20 (V): CA 59.941 59.941 60.914 -0.973 RESID 20 (V): CB 34.883 34.883 33.554 1.329 RESID 20 (V): H 9.364 9.364 8.665 0.699 RESID 21 (S): N 120.061 120.061 120.868 -0.807 RESID 21 (S): HA 5.515 5.515 5.031 0.484 RESID 21 (S): CA 55.317 55.317 55.608 -0.291 RESID 21 (S): CB 36.773 36.773 66.390 -29.617 RESID 21 (S): H 8.768 8.768 7.974 0.794 RESID 22 (F): N 118.878 118.878 118.013 0.865 RESID 22 (F): HA 5.237 5.237 5.280 -0.043 RESID 22 (F): CA 55.688 55.688 56.687 -0.999 RESID 22 (F): CB 42.574 42.574 42.843 -0.269 RESID 22 (F): H 9.508 9.508 9.025 0.483 RESID 23 (E): N 122.926 122.926 123.880 -0.954 RESID 23 (E): HA 4.749 4.749 4.530 0.219 RESID 23 (E): CA 54.949 54.949 55.184 -0.235 RESID 23 (E): CB 31.629 31.629 30.268 1.361 RESID 23 (E): H 8.740 8.740 9.005 -0.265 RESID 24 (L): N 122.262 122.262 128.001 -5.739 RESID 24 (L): HA 4.697 4.697 4.497 0.200 RESID 24 (L): CA 51.551 51.551 54.331 -2.780 RESID 24 (L): CB 43.120 43.120 42.803 0.317 RESID 24 (L): H 8.185 8.185 7.896 0.289 RESID 25 (F): N 124.423 124.423 123.066 1.357 RESID 25 (F): HA 5.108 5.108 4.614 0.494 RESID 25 (F): CA 54.290 54.290 56.870 -2.580 RESID 25 (F): CB 35.961 35.961 36.605 -0.644 RESID 25 (F): H 8.815 8.815 9.304 -0.489 RESID 26 (A): N 128.683 128.683 124.564 4.119 RESID 26 (A): HA 3.771 3.771 4.287 -0.516 RESID 26 (A): CA 54.286 54.286 54.622 -0.336 RESID 26 (A): CB 18.625 18.625 18.733 -0.108 RESID 26 (A): H 8.433 8.433 7.684 0.749 RESID 27 (D): N 114.069 114.069 116.823 -2.754 RESID 27 (D): HA 4.243 4.243 4.520 -0.277 RESID 27 (D): CA 55.328 55.328 56.186 -0.858 RESID 27 (D): CB 38.855 38.855 40.593 -1.738 RESID 27 (D): H 9.052 9.052 8.527 0.525 RESID 28 (K): N 117.763 117.763 117.786 -0.023 RESID 28 (K): HA 4.571 4.571 4.440 0.131 RESID 28 (K): CA 56.232 56.232 56.873 -0.641 RESID 28 (K): CB 35.922 35.922 34.547 1.375 RESID 28 (K): H 7.545 7.545 7.890 -0.345 RESID 29 (V): N 114.212 114.212 115.322 -1.110 RESID 29 (V): HA 4.451 4.451 4.654 -0.203 RESID 29 (V): CA 58.089 58.089 59.026 -0.937 RESID 29 (V): CB 31.745 31.745 31.849 -0.104 RESID 29 (V): H 8.368 8.368 8.138 0.230 RESID 30 (P): HA 4.395 4.395 4.344 0.051 RESID 30 (P): CA 66.083 66.083 65.522 0.561 RESID 30 (P): CB 31.304 31.304 31.834 -0.530 RESID 31 (K): N 123.500 123.500 118.874 4.626 RESID 31 (K): HA 4.007 4.007 3.993 0.014 RESID 31 (K): CA 60.356 60.356 59.045 1.311 RESID 31 (K): CB 32.279 32.279 31.291 0.988 RESID 31 (K): H 10.663 10.663 8.600 2.063 RESID 32 (T): N 123.707 123.707 113.052 10.655 RESID 32 (T): HA 3.988 3.988 3.828 0.160 RESID 32 (T): CA 37.678 37.678 65.304 -27.626 RESID 32 (T): CB 38.883 38.883 68.177 -29.294 RESID 32 (T): H 10.283 10.283 7.531 2.752 RESID 33 (A): N 125.366 125.366 124.578 0.788 RESID 33 (A): HA 4.037 4.037 4.420 -0.383 RESID 33 (A): CA 55.867 55.867 55.422 0.445 RESID 33 (A): CB 18.235 18.235 18.364 -0.129 RESID 33 (A): H 9.281 9.281 8.436 0.845 RESID 34 (E): N 117.040 117.040 118.293 -1.253 RESID 34 (E): HA 4.509 4.509 3.963 0.546 RESID 34 (E): CA 57.886 57.886 59.860 -1.974 RESID 34 (E): CB 57.903 57.903 29.546 28.357 RESID 34 (E): H 8.027 8.027 8.536 -0.509 RESID 35 (N): N 115.398 115.398 118.509 -3.111 RESID 35 (N): HA 4.054 4.054 4.553 -0.499 RESID 35 (N): CA 56.631 56.631 56.366 0.265 RESID 35 (N): CB 39.465 39.465 38.462 1.003 RESID 35 (N): H 7.139 7.139 7.672 -0.533 RESID 36 (F): N 117.607 117.607 121.410 -3.803 RESID 36 (F): HA 4.109 4.109 4.304 -0.195 RESID 36 (F): CA 61.391 61.391 60.926 0.465 RESID 36 (F): CB 40.013 40.013 39.221 0.791 RESID 36 (F): H 7.012 7.012 7.730 -0.718 RESID 37 (R): N 120.804 120.804 119.804 1.000 RESID 37 (R): HA 3.632 3.632 3.916 -0.284 RESID 37 (R): CA 60.381 60.381 59.836 0.545 RESID 37 (R): CB 29.860 29.860 30.244 -0.384 RESID 37 (R): H 8.935 8.935 9.083 -0.148 RESID 38 (A): N 118.869 118.869 122.602 -3.733 RESID 38 (A): HA 4.069 4.069 4.105 -0.036 RESID 38 (A): CA 54.340 54.340 55.031 -0.690 RESID 38 (A): CB 18.235 18.235 18.400 -0.165 RESID 38 (A): H 8.687 8.687 8.290 0.397 RESID 39 (L): N 120.488 120.488 118.569 1.919 RESID 39 (L): HA 3.744 3.744 3.798 -0.054 RESID 39 (L): CA 57.115 57.115 57.731 -0.616 RESID 39 (L): CB 41.026 41.026 41.938 -0.912 RESID 39 (L): H 8.173 8.173 8.033 0.140 RESID 40 (S): N 118.952 118.952 115.031 3.921 RESID 40 (S): HA 4.444 4.444 3.857 0.587 RESID 40 (S): CA 62.334 62.334 62.001 0.333 RESID 40 (S): CB 62.884 62.884 62.946 -0.062 RESID 40 (S): H 7.900 7.900 8.425 -0.525 RESID 41 (T): N 108.208 108.208 110.441 -2.233 RESID 41 (T): HA 4.288 4.288 4.128 0.160 RESID 41 (T): CA 62.810 62.810 63.972 -1.162 RESID 41 (T): CB 69.221 69.221 69.289 -0.068 RESID 41 (T): H 7.974 7.974 8.073 -0.099 RESID 42 (G): N 108.122 108.122 109.562 -1.440 RESID 42 (G): CA 45.757 45.757 45.369 0.388 RESID 42 (G): H 7.582 7.582 7.866 -0.284 RESID 43 (E): N 118.454 118.454 121.957 -3.503 RESID 43 (E): HA 4.120 4.120 3.941 0.179 RESID 43 (E): CA 58.357 58.357 58.267 0.090 RESID 43 (E): CB 29.942 29.942 29.108 0.834 RESID 43 (E): H 8.009 8.009 7.771 0.238 RESID 44 (K): N 118.055 118.055 119.091 -1.036 RESID 44 (K): HA 4.281 4.281 3.844 0.437 RESID 44 (K): CA 54.120 54.120 57.544 -3.424 RESID 44 (K): CB 30.296 30.296 32.211 -1.915 RESID 44 (K): H 9.102 9.102 7.794 1.308 RESID 45 (G): N 105.305 105.305 105.482 -0.177 RESID 45 (G): CA 44.531 44.531 45.156 -0.625 RESID 45 (G): H 7.939 7.939 8.027 -0.088 RESID 46 (F): N 113.461 113.461 117.378 -3.917 RESID 46 (F): HA 4.624 4.624 4.689 -0.065 RESID 46 (F): CA 53.881 53.881 56.981 -3.100 RESID 46 (F): CB 39.468 39.468 39.051 0.417 RESID 46 (F): H 6.413 6.413 7.263 -0.850 RESID 47 (G): N 104.416 104.416 110.306 -5.890 RESID 47 (G): CA 45.458 45.458 45.300 0.158 RESID 47 (G): H 7.686 7.686 7.025 0.661 RESID 48 (Y): N 113.530 113.530 119.929 -6.399 RESID 48 (Y): HA 4.208 4.208 4.484 -0.276 RESID 48 (Y): CA 57.039 57.039 58.576 -1.537 RESID 48 (Y): CB 38.419 38.419 39.433 -1.014 RESID 48 (Y): H 6.887 6.887 8.489 -1.602 RESID 49 (K): N 124.631 124.631 128.058 -3.427 RESID 49 (K): HA 3.595 3.595 4.397 -0.802 RESID 49 (K): CA 60.882 60.882 55.923 4.959 RESID 49 (K): CB 31.168 31.168 30.871 0.297 RESID 49 (K): H 8.474 8.474 8.558 -0.084 RESID 50 (G): N 117.591 117.591 109.814 7.777 RESID 50 (G): CA 45.041 45.041 45.709 -0.668 RESID 50 (G): H 9.482 9.482 8.092 1.390 RESID 51 (S): N 116.156 116.156 116.469 -0.313 RESID 51 (S): HA 4.658 4.658 4.393 0.265 RESID 51 (S): CA 58.682 58.682 60.626 -1.944 RESID 51 (S): CB 64.607 64.607 63.138 1.469 RESID 51 (S): H 8.397 8.397 8.725 -0.328 RESID 52 (C): N 114.800 114.800 116.042 -1.242 RESID 52 (C): HA 5.895 5.895 4.971 0.924 RESID 52 (C): CA 55.965 55.965 57.542 -1.577 RESID 52 (C): CB 31.719 31.719 29.945 1.774 RESID 52 (C): H 9.858 9.858 8.364 1.494 RESID 53 (F): N 122.839 122.839 123.557 -0.718 RESID 53 (F): HA 4.853 4.853 4.641 0.212 RESID 53 (F): CA 58.083 58.083 57.937 0.146 RESID 53 (F): CB 38.728 38.728 40.273 -1.546 RESID 53 (F): H 8.702 8.702 8.743 -0.041 RESID 54 (H): N 119.944 119.944 121.763 -1.819 RESID 54 (H): HA 4.706 4.706 4.910 -0.204 RESID 54 (H): CA 56.985 56.985 55.723 1.262 RESID 54 (H): CB 31.344 31.344 30.291 1.053 RESID 54 (H): H 7.623 7.623 8.646 -1.023 RESID 55 (R): N 122.758 122.758 120.229 2.529 RESID 55 (R): HA 5.099 5.099 4.674 0.425 RESID 55 (R): CA 54.703 54.703 56.644 -1.941 RESID 55 (R): CB 33.771 33.771 31.814 1.957 RESID 55 (R): H 7.031 7.031 7.845 -0.814 RESID 56 (I): N 126.170 126.170 125.259 0.911 RESID 56 (I): HA 4.589 4.589 4.420 0.169 RESID 56 (I): CA 61.451 61.451 61.044 0.407 RESID 56 (I): CB 41.632 41.632 41.951 -0.319 RESID 56 (I): H 9.166 9.166 8.946 0.220 RESID 57 (I): N 127.731 127.731 127.231 0.500 RESID 57 (I): HA 5.197 5.197 4.913 0.284 RESID 57 (I): CA 57.614 57.614 57.365 0.249 RESID 57 (I): CB 40.015 40.015 41.716 -1.701 RESID 57 (I): H 8.718 8.718 8.187 0.531 RESID 58 (P): HA 4.324 4.324 4.562 -0.238 RESID 58 (P): CA 62.949 62.949 63.138 -0.189 RESID 58 (P): CB 31.911 31.911 30.296 1.615 RESID 59 (G): N 113.877 113.877 109.610 4.267 RESID 59 (G): CA 45.178 45.178 45.699 -0.521 RESID 59 (G): H 9.679 9.679 8.244 1.435 RESID 60 (F): N 118.955 118.955 122.199 -3.244 RESID 60 (F): HA 5.093 5.093 4.917 0.176 RESID 60 (F): CA 56.745 56.745 58.345 -1.600 RESID 60 (F): CB 39.693 39.693 43.120 -3.427 RESID 60 (F): H 8.095 8.095 7.860 0.235 RESID 61 (M): N 110.963 110.963 110.114 0.849 RESID 61 (M): HA 5.311 5.311 4.922 0.389 RESID 61 (M): CA 54.802 54.802 55.160 -0.358 RESID 61 (M): CB 34.892 34.892 33.222 1.670 RESID 61 (M): H 8.088 8.088 7.750 0.338 RESID 62 (C): N 114.627 114.627 119.862 -5.235 RESID 62 (C): HA 4.873 4.873 4.878 -0.005 RESID 62 (C): CA 57.335 57.335 58.443 -1.108 RESID 62 (C): CB 60.060 60.060 30.000 30.060 RESID 62 (C): H 8.474 8.474 8.175 0.299 RESID 63 (Q): N 126.463 126.463 118.677 7.786 RESID 63 (Q): HA 5.376 5.376 4.834 0.542 RESID 63 (Q): CA 54.524 54.524 56.039 -1.515 RESID 63 (Q): CB 30.400 30.400 32.251 -1.851 RESID 63 (Q): H 9.651 9.651 8.105 1.546 RESID 64 (G): N 110.531 110.531 111.306 -0.775 RESID 64 (G): CA 44.400 44.400 45.345 -0.945 RESID 64 (G): H 7.352 7.352 8.027 -0.675 RESID 65 (G): N 105.572 105.572 113.331 -7.759 RESID 65 (G): CA 46.425 46.425 45.324 1.101 RESID 65 (G): H 9.292 9.292 7.664 1.628 RESID 66 (D): N 123.656 123.656 120.272 3.384 RESID 66 (D): HA 4.290 4.290 4.597 -0.307 RESID 66 (D): CA 51.505 51.505 53.272 -1.767 RESID 66 (D): CB 38.702 38.702 42.859 -4.157 RESID 66 (D): H 9.910 9.910 7.733 2.177 RESID 67 (F): N 115.914 115.914 114.936 0.978 RESID 67 (F): HA 4.597 4.597 4.471 0.126 RESID 67 (F): CA 55.784 55.784 58.127 -2.343 RESID 67 (F): CB 39.357 39.357 39.503 -0.146 RESID 67 (F): H 6.624 6.624 7.539 -0.915 RESID 68 (T): N 108.853 108.853 114.893 -6.040 RESID 68 (T): HA 4.638 4.638 3.978 0.660 RESID 68 (T): CA 61.621 61.621 64.149 -2.528 RESID 68 (T): CB 68.789 68.789 68.832 -0.042 RESID 68 (T): H 7.320 7.320 7.081 0.239 RESID 69 (R): N 121.780 121.780 118.531 3.249 RESID 69 (R): HA 4.362 4.362 4.331 0.031 RESID 69 (R): CA 55.028 55.028 55.084 -0.056 RESID 69 (R): CB 61.533 61.533 31.835 29.698 RESID 69 (R): H 8.655 8.655 7.345 1.310 RESID 70 (H): N 112.009 112.009 118.401 -6.392 RESID 70 (H): HA 4.398 4.398 4.936 -0.538 RESID 70 (H): CA 57.135 57.135 54.964 2.171 RESID 70 (H): CB 58.434 58.434 29.716 28.718 RESID 70 (H): H 6.838 6.838 8.356 -1.518 RESID 71 (N): N 112.340 112.340 118.625 -6.285 RESID 71 (N): HA 4.595 4.595 4.615 -0.020 RESID 71 (N): CA 52.160 52.160 52.914 -0.754 RESID 71 (N): CB 38.707 38.707 40.128 -1.421 RESID 71 (N): H 7.519 7.519 8.136 -0.617 RESID 72 (G): N 110.239 110.239 107.166 3.073 RESID 72 (G): CA 44.573 44.573 45.236 -0.663 RESID 72 (G): H 9.619 9.619 7.919 1.700 RESID 73 (T): N 111.802 111.802 113.266 -1.464 RESID 73 (T): HA 4.487 4.487 4.505 -0.018 RESID 73 (T): CA 62.070 62.070 61.760 0.310 RESID 73 (T): CB 40.762 40.762 68.278 -27.516 RESID 73 (T): H 7.930 7.930 7.838 0.092 RESID 74 (G): N 113.668 113.668 108.638 5.030 RESID 74 (G): CA 44.908 44.908 45.051 -0.143 RESID 74 (G): H 8.669 8.669 7.708 0.961 RESID 75 (G): N 108.813 108.813 107.938 0.875 RESID 75 (G): CA 43.037 43.037 44.184 -1.147 RESID 75 (G): H 8.066 8.066 8.013 0.053 RESID 76 (K): N 115.526 115.526 122.738 -7.212 RESID 76 (K): HA 4.585 4.585 4.568 0.017 RESID 76 (K): CA 55.707 55.707 54.227 1.480 RESID 76 (K): CB 34.515 34.515 34.879 -0.364 RESID 76 (K): H 6.981 6.981 7.453 -0.472 RESID 77 (S): N 114.105 114.105 118.023 -3.918 RESID 77 (S): HA 5.185 5.185 4.783 0.402 RESID 77 (S): CA 56.816 56.816 57.451 -0.635 RESID 77 (S): CB 38.963 38.963 61.641 -22.678 RESID 78 (I): N 110.963 110.963 115.780 -4.817 RESID 78 (I): HA 4.170 4.170 3.779 0.391 RESID 78 (I): CA 63.517 63.517 62.981 0.536 RESID 78 (I): CB 37.308 37.308 36.822 0.486 RESID 78 (I): H 8.557 8.557 7.797 0.760 RESID 79 (Y): N 120.472 120.472 117.376 3.096 RESID 79 (Y): HA 4.667 4.667 4.587 0.080 RESID 79 (Y): CA 56.147 56.147 57.317 -1.170 RESID 79 (Y): CB 38.725 38.725 38.907 -0.182 RESID 79 (Y): H 8.007 8.007 7.768 0.239 RESID 80 (G): N 106.402 106.402 109.375 -2.973 RESID 80 (G): CA 43.748 43.748 44.676 -0.928 RESID 80 (G): H 7.115 7.115 7.809 -0.694 RESID 81 (E): N 122.838 122.838 119.422 3.416 RESID 81 (E): HA 3.946 3.946 3.885 0.061 RESID 81 (E): CA 60.138 60.138 58.838 1.300 RESID 81 (E): CB 30.108 30.108 29.616 0.492 RESID 81 (E): H 8.878 8.878 8.677 0.201 RESID 82 (K): HA 5.525 5.525 3.939 1.586 RESID 82 (K): CA 53.775 53.775 55.052 -1.277 RESID 82 (K): CB 36.311 36.311 33.719 2.592 RESID 82 (K): H 7.799 7.799 7.395 0.404 RESID 83 (F): N 116.432 116.432 114.719 1.713 RESID 83 (F): HA 4.945 4.945 4.756 0.189 RESID 83 (F): CA 55.737 55.737 55.839 -0.102 RESID 83 (F): CB 41.294 41.294 40.456 0.838 RESID 83 (F): H 9.147 9.147 7.855 1.292 RESID 84 (E): N 119.352 119.352 118.954 0.398 RESID 84 (E): HA 3.802 3.802 4.210 -0.408 RESID 84 (E): CA 56.197 56.197 55.963 0.234 RESID 84 (E): CB 29.105 29.105 30.645 -1.540 RESID 84 (E): H 9.252 9.252 8.386 0.866 RESID 85 (D): N 118.583 118.583 120.397 -1.814 RESID 85 (D): HA 4.226 4.226 4.587 -0.361 RESID 85 (D): CA 53.974 53.974 54.958 -0.984 RESID 85 (D): CB 40.785 40.785 41.816 -1.031 RESID 85 (D): H 8.593 8.593 8.433 0.160 RESID 86 (E): N 131.488 131.488 125.535 5.953 RESID 86 (E): HA 3.795 3.795 4.136 -0.341 RESID 86 (E): CA 60.273 60.273 57.476 2.797 RESID 86 (E): CB 31.639 31.639 30.346 1.293 RESID 86 (E): H 9.461 9.461 8.975 0.486 RESID 87 (N): N 106.549 106.549 112.480 -5.931 RESID 87 (N): HA 4.130 4.130 3.886 0.244 RESID 87 (N): CA 52.589 52.589 52.029 0.560 RESID 87 (N): CB 39.349 39.349 39.595 -0.246 RESID 87 (N): H 7.044 7.044 7.851 -0.807 RESID 88 (F): N 112.731 112.731 116.527 -3.796 RESID 88 (F): HA 5.927 5.927 4.902 1.025 RESID 88 (F): CA 55.688 55.688 56.075 -0.387 RESID 88 (F): CB 38.820 38.820 38.627 0.193 RESID 88 (F): H 8.319 8.319 7.875 0.444 RESID 89 (I): N 119.556 119.556 121.396 -1.840 RESID 89 (I): HA 3.652 3.652 3.808 -0.156 RESID 89 (I): CA 64.887 64.887 64.284 0.603 RESID 89 (I): CB 38.939 38.939 37.643 1.296 RESID 89 (I): H 8.302 8.302 8.015 0.287 RESID 90 (L): N 116.951 116.951 119.586 -2.635 RESID 90 (L): HA 4.456 4.456 4.306 0.150 RESID 90 (L): CA 54.185 54.185 53.292 0.893 RESID 90 (L): CB 41.910 41.910 40.380 1.530 RESID 90 (L): H 7.746 7.746 7.840 -0.094 RESID 91 (K): N 118.722 118.722 120.113 -1.391 RESID 91 (K): HA 4.628 4.628 4.033 0.595 RESID 91 (K): CA 54.315 54.315 55.885 -1.570 RESID 91 (K): CB 34.550 34.550 33.701 0.849 RESID 91 (K): H 8.057 8.057 7.852 0.205 RESID 92 (H): N 122.221 122.221 119.275 2.946 RESID 92 (H): HA 4.342 4.342 4.369 -0.027 RESID 92 (H): CA 56.756 56.756 56.808 -0.052 RESID 92 (H): CB 25.895 25.895 27.517 -1.622 RESID 92 (H): H 10.706 10.706 8.377 2.329 RESID 93 (T): N 110.178 110.178 113.514 -3.336 RESID 93 (T): HA 4.004 4.004 4.420 -0.416 RESID 93 (T): CA 63.018 63.018 61.246 1.772 RESID 93 (T): CB 69.341 69.341 69.537 -0.196 RESID 93 (T): H 7.261 7.261 7.681 -0.420 RESID 94 (G): N 106.990 106.990 109.091 -2.101 RESID 94 (G): CA 45.454 45.454 44.248 1.206 RESID 94 (G): H 7.489 7.489 7.469 0.020 RESID 95 (P): HA 3.804 3.804 4.613 -0.809 RESID 95 (P): CA 62.539 62.539 62.594 -0.055 RESID 95 (P): CB 61.952 61.952 32.596 29.356 RESID 96 (G): N 109.908 109.908 107.814 2.094 RESID 96 (G): CA 44.829 44.829 45.648 -0.819 RESID 96 (G): H 9.271 9.271 8.509 0.762 RESID 97 (I): N 121.176 121.176 120.551 0.625 RESID 97 (I): HA 4.115 4.115 4.461 -0.346 RESID 97 (I): CA 59.311 59.311 58.962 0.348 RESID 97 (I): CB 37.758 37.758 38.841 -1.083 RESID 97 (I): H 6.765 6.765 7.357 -0.592 RESID 98 (L): N 128.477 128.477 127.091 1.386 RESID 98 (L): HA 4.998 4.998 4.870 0.128 RESID 98 (L): CA 53.233 53.233 53.123 0.110 RESID 98 (L): CB 43.625 43.625 44.812 -1.187 RESID 98 (L): H 7.872 7.872 8.280 -0.408 RESID 99 (S): N 118.325 118.325 115.177 3.148 RESID 99 (S): HA 5.316 5.316 4.884 0.432 RESID 99 (S): CA 54.909 54.909 57.858 -2.949 RESID 99 (S): CB 65.380 65.380 64.789 0.591 RESID 99 (S): H 8.285 8.285 8.126 0.159 RESID 100 (M): N 122.826 122.826 124.305 -1.479 RESID 100 (M): HA 5.259 5.259 4.479 0.780 RESID 100 (M): CA 53.800 53.800 55.828 -2.028 RESID 100 (M): CB 30.960 30.960 32.471 -1.511 RESID 100 (M): H 8.544 8.544 8.530 0.014 RESID 101 (A): N 125.971 125.971 120.745 5.226 RESID 101 (A): HA 4.276 4.276 4.290 -0.014 RESID 101 (A): CA 51.498 51.498 51.963 -0.465 RESID 101 (A): CB 19.403 19.403 19.779 -0.376 RESID 101 (A): H 7.999 7.999 7.791 0.208 RESID 102 (N): N 113.207 113.207 120.400 -7.193 RESID 102 (N): HA 4.576 4.576 4.833 -0.257 RESID 102 (N): CA 53.841 53.841 53.584 0.257 RESID 102 (N): CB 40.379 40.379 41.085 -0.706 RESID 102 (N): H 8.097 8.097 8.435 -0.338 RESID 103 (A): N 123.056 123.056 118.259 4.797 RESID 103 (A): HA 4.785 4.785 4.567 0.218 RESID 103 (A): CA 50.154 50.154 52.613 -2.459 RESID 103 (A): CB 19.029 19.029 19.724 -0.695 RESID 103 (A): H 8.787 8.787 7.902 0.885 RESID 104 (G): N 108.942 108.942 108.104 0.838 RESID 104 (G): CA 43.409 43.409 45.290 -1.881 RESID 104 (G): H 8.111 8.111 7.927 0.184 RESID 105 (P): HA 4.327 4.327 4.497 -0.170 RESID 105 (P): CA 63.883 63.883 63.238 0.645 RESID 105 (P): CB 31.902 31.902 31.051 0.851 RESID 106 (N): N 118.866 118.866 120.731 -1.865 RESID 106 (N): HA 3.997 3.997 4.410 -0.413 RESID 106 (N): CA 54.103 54.103 54.619 -0.516 RESID 106 (N): CB 36.992 36.992 37.139 -0.146 RESID 106 (N): H 8.866 8.866 8.993 -0.127 RESID 107 (T): N 109.971 109.971 106.632 3.339 RESID 107 (T): HA 4.434 4.434 4.618 -0.184 RESID 107 (T): CA 60.040 60.040 61.104 -1.064 RESID 107 (T): CB 39.196 39.196 70.531 -31.335 RESID 107 (T): H 10.165 10.165 7.460 2.705 RESID 108 (N): N 120.251 120.251 122.169 -1.918 RESID 108 (N): HA 4.215 4.215 4.672 -0.457 RESID 108 (N): CA 55.448 55.448 55.221 0.228 RESID 108 (N): CB 39.600 39.600 39.160 0.440 RESID 108 (N): H 7.349 7.349 8.026 -0.677 RESID 109 (G): N 110.632 110.632 107.163 3.469 RESID 109 (G): CA 46.039 46.039 45.270 0.769 RESID 109 (G): H 9.188 9.188 8.110 1.078 RESID 110 (S): N 116.806 116.806 118.337 -1.531 RESID 110 (S): HA 4.698 4.698 4.611 0.087 RESID 110 (S): CA 57.454 57.454 57.913 -0.459 RESID 110 (S): CB 65.964 65.964 64.228 1.736 RESID 110 (S): H 8.738 8.738 8.321 0.417 RESID 111 (Q): N 124.263 124.263 121.470 2.793 RESID 111 (Q): HA 5.168 5.168 4.061 1.107 RESID 111 (Q): CA 57.494 57.494 54.293 3.201 RESID 111 (Q): CB 31.632 31.632 28.835 2.797 RESID 111 (Q): H 8.388 8.388 7.457 0.931 RESID 112 (F): N 117.560 117.560 121.891 -4.331 RESID 112 (F): HA 5.714 5.714 4.529 1.185 RESID 112 (F): CA 55.447 55.447 55.105 0.342 RESID 112 (F): CB 43.000 43.000 39.426 3.574 RESID 112 (F): H 8.058 8.058 6.816 1.242 RESID 113 (F): N 116.199 116.199 114.288 1.911 RESID 113 (F): HA 5.670 5.670 5.127 0.543 RESID 113 (F): CA 54.437 54.437 55.781 -1.344 RESID 113 (F): CB 42.617 42.617 41.082 1.535 RESID 113 (F): H 9.795 9.795 7.472 2.323 RESID 114 (I): N 118.391 118.391 121.300 -2.909 RESID 114 (I): HA 4.794 4.794 4.310 0.484 RESID 114 (I): CA 60.060 60.060 60.983 -0.923 RESID 114 (I): CB 40.162 40.162 37.938 2.224 RESID 114 (I): H 9.098 9.098 8.534 0.564 RESID 115 (C): N 125.271 125.271 128.707 -3.436 RESID 115 (C): HA 4.752 4.752 4.372 0.380 RESID 115 (C): CA 60.672 60.672 58.380 2.292 RESID 115 (C): CB 58.569 58.569 25.367 33.202 RESID 115 (C): H 9.597 9.597 8.511 1.086 RESID 116 (T): N 115.478 115.478 116.118 -0.640 RESID 116 (T): HA 4.324 4.324 4.121 0.203 RESID 116 (T): CA 60.720 60.720 63.372 -2.652 RESID 116 (T): CB 66.502 66.502 68.661 -2.159 RESID 116 (T): H 8.947 8.947 8.350 0.597 RESID 117 (A): N 121.996 121.996 123.012 -1.016 RESID 117 (A): HA 4.358 4.358 4.491 -0.133 RESID 117 (A): CA 50.511 50.511 50.790 -0.279 RESID 117 (A): CB 22.608 22.608 21.409 1.199 RESID 117 (A): H 7.602 7.602 7.324 0.278 RESID 118 (K): N 119.550 119.550 121.285 -1.735 RESID 118 (K): HA 3.779 3.779 3.939 -0.160 RESID 118 (K): CA 57.664 57.664 57.188 0.476 RESID 118 (K): CB 32.499 32.499 31.274 1.225 RESID 118 (K): H 8.690 8.690 8.525 0.165 RESID 119 (T): N 118.759 118.759 117.172 1.587 RESID 119 (T): HA 3.623 3.623 1.838 1.785 RESID 119 (T): CA 57.088 57.088 58.368 -1.280 RESID 119 (T): H 7.328 7.328 7.635 -0.307 RESID 120 (E): N 124.407 124.407 121.944 2.463 RESID 120 (E): HA 4.120 4.120 3.987 0.133 RESID 120 (E): CA 59.072 59.072 58.374 0.698 RESID 120 (E): H 9.092 9.092 7.245 1.847 RESID 121 (W): N 117.495 117.495 119.247 -1.752 RESID 121 (W): HA 4.653 4.653 4.411 0.242 RESID 121 (W): CA 59.461 59.461 58.079 1.382 RESID 121 (W): CB 26.750 26.750 28.326 -1.576 RESID 121 (W): H 7.251 7.251 7.460 -0.209 RESID 122 (L): N 119.528 119.528 120.417 -0.889 RESID 122 (L): HA 4.251 4.251 4.034 0.217 RESID 122 (L): CA 54.500 54.500 56.659 -2.159 RESID 122 (L): CB 38.899 38.899 41.607 -2.708 RESID 122 (L): H 7.019 7.019 6.977 0.042 RESID 123 (D): N 121.832 121.832 117.512 4.320 RESID 123 (D): HA 5.165 5.165 4.325 0.840 RESID 123 (D): CA 55.856 55.856 55.160 0.696 RESID 123 (D): CB 39.372 39.372 39.348 0.024 RESID 123 (D): H 7.607 7.607 8.066 -0.459 RESID 124 (G): N 110.836 110.836 106.482 4.354 RESID 124 (G): CA 45.023 45.023 45.792 -0.769 RESID 124 (G): H 9.522 9.522 8.587 0.935 RESID 125 (K): N 115.016 115.016 117.788 -2.772 RESID 125 (K): HA 4.109 4.109 4.132 -0.023 RESID 125 (K): CA 56.248 56.248 56.550 -0.302 RESID 125 (K): CB 35.389 35.389 32.392 2.997 RESID 125 (K): H 7.727 7.727 8.380 -0.653 RESID 126 (H): N 119.223 119.223 113.765 5.458 RESID 126 (H): HA 4.799 4.799 4.971 -0.172 RESID 126 (H): CA 54.559 54.559 55.174 -0.615 RESID 126 (H): H 7.571 7.571 7.627 -0.056 RESID 127 (V): N 124.730 124.730 120.871 3.859 RESID 127 (V): HA 4.258 4.258 4.432 -0.174 RESID 127 (V): CA 63.647 63.647 60.797 2.850 RESID 127 (V): CB 33.416 33.416 33.920 -0.505 RESID 127 (V): H 8.474 8.474 8.439 0.035 RESID 128 (V): N 132.814 132.814 126.017 6.797 RESID 128 (V): HA 4.150 4.150 4.569 -0.419 RESID 128 (V): CB 31.369 31.369 32.945 -1.576 RESID 128 (V): H 9.470 9.470 8.628 0.842 RESID 129 (F): N 117.478 117.478 121.390 -3.912 RESID 129 (F): HA 5.253 5.253 4.962 0.291 RESID 129 (F): CA 55.907 55.907 56.527 -0.620 RESID 129 (F): CB 42.456 42.456 40.143 2.313 RESID 129 (F): H 8.086 8.086 7.887 0.199 RESID 130 (G): N 110.497 110.497 107.796 2.701 RESID 130 (G): CA 46.394 46.394 45.248 1.146 RESID 130 (G): H 7.297 7.297 7.576 -0.279 RESID 131 (K): N 115.059 115.059 118.551 -3.492 RESID 131 (K): HA 5.207 5.207 4.653 0.554 RESID 131 (K): CA 54.795 54.795 55.283 -0.488 RESID 131 (K): CB 35.852 35.852 35.421 0.431 RESID 131 (K): H 8.353 8.353 8.095 0.258 RESID 132 (V): N 123.802 123.802 125.631 -1.829 RESID 132 (V): HA 3.888 3.888 3.834 0.054 RESID 132 (V): CA 63.947 63.947 64.926 -0.979 RESID 132 (V): CB 32.547 32.547 31.278 1.269 RESID 132 (V): H 9.015 9.015 8.453 0.562 RESID 133 (K): N 131.324 131.324 128.319 3.005 RESID 133 (K): HA 4.424 4.424 4.193 0.231 RESID 133 (K): CA 56.659 56.659 56.970 -0.311 RESID 133 (K): CB 33.867 33.867 33.233 0.634 RESID 133 (K): H 9.469 9.469 8.814 0.655 RESID 134 (E): N 118.178 118.178 115.717 2.461 RESID 134 (E): HA 4.559 4.559 4.421 0.138 RESID 134 (E): CA 55.148 55.148 55.826 -0.678 RESID 134 (E): CB 32.736 32.736 32.957 -0.221 RESID 134 (E): H 7.543 7.543 7.641 -0.098 RESID 135 (G): N 107.767 107.767 110.454 -2.687 RESID 135 (G): CA 45.867 45.867 45.416 0.451 RESID 135 (G): H 8.693 8.693 8.755 -0.062 RESID 136 (M): N 122.307 122.307 119.475 2.832 RESID 136 (M): HA 4.437 4.437 4.056 0.381 RESID 136 (M): CA 56.659 56.659 56.459 0.200 RESID 136 (M): CB 30.025 30.025 32.002 -1.977 RESID 136 (M): H 8.790 8.790 8.381 0.409 RESID 137 (N): N 114.221 114.221 117.232 -3.011 RESID 137 (N): HA 4.450 4.450 4.421 0.029 RESID 137 (N): CA 55.926 55.926 56.255 -0.329 RESID 137 (N): CB 35.817 35.817 38.206 -2.389 RESID 137 (N): H 8.849 8.849 8.484 0.365 RESID 138 (I): N 123.949 123.949 118.677 5.272 RESID 138 (I): HA 3.750 3.750 3.863 -0.113 RESID 138 (I): CA 61.331 61.331 63.105 -1.774 RESID 138 (I): CB 34.340 34.340 37.048 -2.708 RESID 138 (I): H 7.642 7.642 7.604 0.038 RESID 139 (V): N 121.654 121.654 118.087 3.567 RESID 139 (V): HA 3.844 3.844 3.651 0.193 RESID 139 (V): CA 66.031 66.031 66.430 -0.399 RESID 139 (V): CB 30.976 30.976 31.335 -0.359 RESID 139 (V): H 7.244 7.244 7.750 -0.506 RESID 140 (E): N 117.078 117.078 118.712 -1.634 RESID 140 (E): HA 4.043 4.043 4.096 -0.053 RESID 140 (E): CA 59.162 59.162 58.684 0.478 RESID 140 (E): CB 29.419 29.419 29.314 0.105 RESID 140 (E): H 8.291 8.291 7.437 0.854 RESID 141 (A): N 120.813 120.813 122.724 -1.911 RESID 141 (A): HA 4.061 4.061 4.136 -0.075 RESID 141 (A): CA 54.729 54.729 54.755 -0.026 RESID 141 (A): CB 18.016 18.016 18.404 -0.388 RESID 141 (A): H 7.495 7.495 7.626 -0.131 RESID 142 (M): N 117.301 117.301 117.797 -0.496 RESID 142 (M): HA 3.938 3.938 4.269 -0.331 RESID 142 (M): CA 59.610 59.610 59.387 0.223 RESID 142 (M): CB 33.678 33.678 32.443 1.235 RESID 142 (M): H 8.259 8.259 7.898 0.361 RESID 143 (E): N 116.052 116.052 118.432 -2.380 RESID 143 (E): HA 3.716 3.716 4.079 -0.363 RESID 143 (E): CA 59.182 59.182 59.220 -0.038 RESID 143 (E): CB 30.271 30.271 28.948 1.323 RESID 143 (E): H 7.832 7.832 7.947 -0.115 RESID 144 (R): N 114.357 114.357 119.407 -5.050 RESID 144 (R): HA 3.922 3.922 4.028 -0.106 RESID 144 (R): CA 57.542 57.542 57.949 -0.407 RESID 144 (R): CB 29.303 29.303 29.335 -0.032 RESID 144 (R): H 7.034 7.034 7.370 -0.336 RESID 145 (F): N 115.146 115.146 117.674 -2.528 RESID 145 (F): HA 4.793 4.793 4.755 0.038 RESID 145 (F): CA 57.614 57.614 57.264 0.350 RESID 145 (F): CB 38.913 38.913 38.744 0.169 RESID 145 (F): H 7.624 7.624 7.910 -0.286 RESID 146 (G): N 104.498 104.498 106.969 -2.471 RESID 146 (G): CA 44.149 44.149 43.507 0.642 RESID 146 (G): H 7.514 7.514 7.599 -0.085 RESID 147 (S): N 109.815 109.815 114.544 -4.729 RESID 147 (S): HA 4.755 4.755 4.713 0.042 RESID 147 (S): CA 58.033 58.033 56.041 1.992 RESID 147 (S): H 8.190 8.190 8.186 0.004 RESID 148 (R): N 119.789 119.789 125.708 -5.919 RESID 148 (R): HA 4.167 4.167 4.294 -0.127 RESID 148 (R): CA 59.491 59.491 56.933 2.558 RESID 148 (R): CB 29.662 29.662 27.893 1.769 RESID 148 (R): H 8.795 8.795 8.821 -0.026 RESID 149 (N): N 111.378 111.378 119.068 -7.690 RESID 149 (N): HA 4.834 4.834 4.730 0.104 RESID 149 (N): CA 52.120 52.120 53.428 -1.308 RESID 149 (N): CB 38.241 38.241 39.984 -1.744 RESID 149 (N): H 7.841 7.841 8.521 -0.680 RESID 150 (G): N 109.893 109.893 108.919 0.974 RESID 150 (G): CA 44.897 44.897 45.681 -0.784 RESID 150 (G): H 8.040 8.040 7.793 0.247 RESID 151 (K): N 119.608 119.608 123.524 -3.916 RESID 151 (K): HA 4.405 4.405 4.491 -0.086 RESID 151 (K): CA 57.045 57.045 56.853 0.192 RESID 151 (K): CB 32.269 32.269 33.288 -1.019 RESID 151 (K): H 7.525 7.525 8.051 -0.526 RESID 152 (T): N 116.317 116.317 111.433 4.884 RESID 152 (T): HA 5.532 5.532 4.676 0.856 RESID 152 (T): CA 59.953 59.953 60.136 -0.183 RESID 152 (T): CB 71.108 71.108 71.462 -0.354 RESID 152 (T): H 8.823 8.823 8.367 0.456 RESID 153 (S): N 116.804 116.804 115.671 1.133 RESID 153 (S): HA 4.456 4.456 4.574 -0.118 RESID 153 (S): CA 58.712 58.712 59.733 -1.021 RESID 153 (S): CB 63.477 63.477 63.794 -0.316 RESID 153 (S): H 9.412 9.412 8.715 0.697 RESID 154 (K): N 119.068 119.068 122.974 -3.906 RESID 154 (K): HA 4.532 4.532 4.152 0.380 RESID 154 (K): CA 54.400 54.400 56.847 -2.447 RESID 154 (K): CB 38.406 38.406 33.152 5.254 RESID 154 (K): H 7.527 7.527 8.194 -0.667 RESID 155 (K): N 121.541 121.541 121.605 -0.064 RESID 155 (K): HA 4.313 4.313 4.595 -0.282 RESID 155 (K): CA 56.147 56.147 54.969 1.178 RESID 155 (K): CB 31.988 31.988 33.172 -1.184 RESID 155 (K): H 8.791 8.791 8.355 0.436 RESID 156 (I): N 133.980 133.980 129.946 4.034 RESID 156 (I): HA 5.093 5.093 5.072 0.021 RESID 156 (I): CA 59.264 59.264 60.807 -1.543 RESID 156 (I): CB 36.840 36.840 38.092 -1.252 RESID 156 (I): H 9.606 9.606 8.941 0.665 RESID 157 (T): N 116.977 116.977 121.170 -4.193 RESID 157 (T): HA 5.274 5.274 5.022 0.252 RESID 157 (T): CA 59.475 59.475 60.545 -1.070 RESID 157 (T): CB 72.475 72.475 72.324 0.151 RESID 157 (T): H 9.233 9.233 8.688 0.545 RESID 158 (I): N 121.529 121.529 120.323 1.206 RESID 158 (I): HA 4.242 4.242 4.969 -0.727 RESID 158 (I): CA 60.868 60.868 60.355 0.513 RESID 158 (I): CB 36.790 36.790 39.184 -2.394 RESID 158 (I): H 8.580 8.580 8.940 -0.360 RESID 159 (A): N 132.313 132.313 131.643 0.670 RESID 159 (A): HA 4.124 4.124 4.407 -0.283 RESID 159 (A): CA 54.073 54.073 53.329 0.744 RESID 159 (A): CB 19.013 19.013 19.803 -0.790 RESID 159 (A): H 8.873 8.873 8.970 -0.097 RESID 160 (D): N 111.257 111.257 116.386 -5.129 RESID 160 (D): HA 4.890 4.890 4.865 0.025 RESID 160 (D): CA 52.639 52.639 52.915 -0.276 RESID 160 (D): CB 43.587 43.587 43.994 -0.407 RESID 160 (D): H 8.066 8.066 8.004 0.062 RESID 161 (C): N 115.837 115.837 117.682 -1.845 RESID 161 (C): HA 4.544 4.544 3.523 1.021 RESID 161 (C): CA 55.148 55.148 55.299 -0.151 RESID 161 (C): CB 31.137 31.137 30.293 0.844 RESID 161 (C): H 8.591 8.591 8.275 0.316 RESID 162 (G): N 103.888 103.888 107.677 -3.789 RESID 162 (G): CA 45.349 45.349 44.745 0.605 RESID 162 (G): H 6.844 6.844 6.775 0.069 RESID 163 (Q): N 120.718 120.718 120.559 0.159 RESID 163 (Q): HA 5.069 5.069 4.659 0.410 RESID 163 (Q): CA 54.809 54.809 56.806 -1.997 RESID 163 (Q): CB 30.590 30.590 29.462 1.128 RESID 163 (Q): H 9.066 9.066 8.468 0.598 RESID 164 (L): N 125.816 125.816 126.424 -0.608 RESID 164 (L): HA 4.607 4.607 4.448 0.159 RESID 164 (L): CA 54.739 54.739 56.044 -1.305 RESID 164 (L): CB 43.362 43.362 42.063 1.299 RESID 164 (L): H 8.593 8.593 9.090 -0.497 N HA C CA CB H RESID 3 (N): 0.540 0.057 ----- 0.313 -1.722 0.076 RESID 4 (P): ----- 0.339 ----- -0.171 0.608 ----- RESID 5 (T): -1.880 0.867 ----- -0.922 -31.052 0.652 RESID 6 (V): -3.385 -0.096 ----- -0.504 1.009 0.475 RESID 7 (F): -3.889 0.872 ----- 0.683 1.443 0.633 RESID 8 (F): -4.038 0.397 ----- -3.818 1.143 0.794 RESID 9 (D): -1.254 0.733 ----- -0.817 0.105 0.134 RESID 10 (I): -1.486 0.826 ----- -2.762 0.371 1.008 RESID 11 (A): 2.185 0.174 ----- 0.279 29.444 0.562 RESID 12 (V): -2.790 -0.161 ----- -1.346 -0.194 0.158 RESID 13 (D): 2.033 0.045 ----- 0.144 -0.532 0.860 RESID 14 (G): -2.155 ----- ----- 0.108 ----- -0.036 RESID 15 (E): -0.749 0.137 ----- -0.098 0.024 0.404 RESID 16 (P): ----- -0.454 ----- 1.551 29.676 ----- RESID 17 (L): 2.023 0.518 ----- -1.123 1.522 0.392 RESID 18 (G): -2.661 ----- ----- 0.343 ----- -0.161 RESID 19 (R): -1.842 0.878 ----- 0.053 1.001 0.001 RESID 20 (V): 1.907 -0.213 ----- -0.973 1.329 0.699 RESID 21 (S): -0.807 0.484 ----- -0.291 -29.617 0.794 RESID 22 (F): 0.865 -0.043 ----- -0.999 -0.269 0.483 RESID 23 (E): -0.954 0.219 ----- -0.235 1.361 -0.265 RESID 24 (L): -5.739 0.200 ----- -2.780 0.317 0.289 RESID 25 (F): 1.357 0.494 ----- -2.580 -0.644 -0.489 RESID 26 (A): 4.119 -0.516 ----- -0.336 -0.108 0.749 RESID 27 (D): -2.754 -0.277 ----- -0.858 -1.738 0.525 RESID 28 (K): -0.023 0.131 ----- -0.641 1.375 -0.345 RESID 29 (V): -1.110 -0.203 ----- -0.937 -0.104 0.230 RESID 30 (P): ----- 0.051 ----- 0.561 -0.530 ----- RESID 31 (K): 4.626 0.014 ----- 1.311 0.988 2.063 RESID 32 (T): 10.655 0.160 ----- -27.626 -29.294 2.752 RESID 33 (A): 0.788 -0.383 ----- 0.445 -0.129 0.845 RESID 34 (E): -1.253 0.546 ----- -1.974 28.357 -0.509 RESID 35 (N): -3.111 -0.499 ----- 0.265 1.003 -0.533 RESID 36 (F): -3.803 -0.195 ----- 0.465 0.791 -0.718 RESID 37 (R): 1.000 -0.284 ----- 0.545 -0.384 -0.148 RESID 38 (A): -3.733 -0.036 ----- -0.690 -0.165 0.397 RESID 39 (L): 1.919 -0.054 ----- -0.616 -0.912 0.140 RESID 40 (S): 3.921 0.587 ----- 0.333 -0.062 -0.525 RESID 41 (T): -2.233 0.160 ----- -1.162 -0.068 -0.099 RESID 42 (G): -1.440 ----- ----- 0.388 ----- -0.284 RESID 43 (E): -3.503 0.179 ----- 0.090 0.834 0.238 RESID 44 (K): -1.036 0.437 ----- -3.424 -1.915 1.308 RESID 45 (G): -0.177 ----- ----- -0.625 ----- -0.088 RESID 46 (F): -3.917 -0.065 ----- -3.100 0.417 -0.850 RESID 47 (G): -5.890 ----- ----- 0.158 ----- 0.661 RESID 48 (Y): -6.399 -0.276 ----- -1.537 -1.014 -1.602 RESID 49 (K): -3.427 -0.802 ----- 4.959 0.297 -0.084 RESID 50 (G): 7.777 ----- ----- -0.668 ----- 1.390 RESID 51 (S): -0.313 0.265 ----- -1.944 1.469 -0.328 RESID 52 (C): -1.242 0.924 ----- -1.577 1.774 1.494 RESID 53 (F): -0.718 0.212 ----- 0.146 -1.546 -0.041 RESID 54 (H): -1.819 -0.204 ----- 1.262 1.053 -1.023 RESID 55 (R): 2.529 0.425 ----- -1.941 1.957 -0.814 RESID 56 (I): 0.911 0.169 ----- 0.407 -0.319 0.220 RESID 57 (I): 0.500 0.284 ----- 0.249 -1.701 0.531 RESID 58 (P): ----- -0.238 ----- -0.189 1.615 ----- RESID 59 (G): 4.267 ----- ----- -0.521 ----- 1.435 RESID 60 (F): -3.244 0.176 ----- -1.600 -3.427 0.235 RESID 61 (M): 0.849 0.389 ----- -0.358 1.670 0.338 RESID 62 (C): -5.235 -0.005 ----- -1.108 30.060 0.299 RESID 63 (Q): 7.786 0.542 ----- -1.515 -1.851 1.546 RESID 64 (G): -0.775 ----- ----- -0.945 ----- -0.675 RESID 65 (G): -7.759 ----- ----- 1.101 ----- 1.628 RESID 66 (D): 3.384 -0.307 ----- -1.767 -4.157 2.177 RESID 67 (F): 0.978 0.126 ----- -2.343 -0.146 -0.915 RESID 68 (T): -6.040 0.660 ----- -2.528 -0.042 0.239 RESID 69 (R): 3.249 0.031 ----- -0.056 29.698 1.310 RESID 70 (H): -6.392 -0.538 ----- 2.171 28.718 -1.518 RESID 71 (N): -6.285 -0.020 ----- -0.754 -1.421 -0.617 RESID 72 (G): 3.073 ----- ----- -0.663 ----- 1.700 RESID 73 (T): -1.464 -0.018 ----- 0.310 -27.516 0.092 RESID 74 (G): 5.030 ----- ----- -0.143 ----- 0.961 RESID 75 (G): 0.875 ----- ----- -1.147 ----- 0.053 RESID 76 (K): -7.212 0.017 ----- 1.480 -0.364 -0.472 RESID 77 (S): -3.918 0.402 ----- -0.635 -22.678 ----- RESID 78 (I): -4.817 0.391 ----- 0.536 0.486 0.760 RESID 79 (Y): 3.096 0.080 ----- -1.170 -0.182 0.239 RESID 80 (G): -2.973 ----- ----- -0.928 ----- -0.694 RESID 81 (E): 3.416 0.061 ----- 1.300 0.492 0.201 RESID 82 (K): ----- 1.586 ----- -1.277 2.592 0.404 RESID 83 (F): 1.713 0.189 ----- -0.102 0.838 1.292 RESID 84 (E): 0.398 -0.408 ----- 0.234 -1.540 0.866 RESID 85 (D): -1.814 -0.361 ----- -0.984 -1.031 0.160 RESID 86 (E): 5.953 -0.341 ----- 2.797 1.293 0.486 RESID 87 (N): -5.931 0.244 ----- 0.560 -0.246 -0.807 RESID 88 (F): -3.796 1.025 ----- -0.387 0.193 0.444 RESID 89 (I): -1.840 -0.156 ----- 0.603 1.296 0.287 RESID 90 (L): -2.635 0.150 ----- 0.893 1.530 -0.094 RESID 91 (K): -1.391 0.595 ----- -1.570 0.849 0.205 RESID 92 (H): 2.946 -0.027 ----- -0.052 -1.622 2.329 RESID 93 (T): -3.336 -0.416 ----- 1.772 -0.196 -0.420 RESID 94 (G): -2.101 ----- ----- 1.206 ----- 0.020 RESID 95 (P): ----- -0.809 ----- -0.055 29.356 ----- RESID 96 (G): 2.094 ----- ----- -0.819 ----- 0.762 RESID 97 (I): 0.625 -0.346 ----- 0.348 -1.083 -0.592 RESID 98 (L): 1.386 0.128 ----- 0.110 -1.187 -0.408 RESID 99 (S): 3.148 0.432 ----- -2.949 0.591 0.159 RESID 100 (M): -1.479 0.780 ----- -2.028 -1.511 0.014 RESID 101 (A): 5.226 -0.014 ----- -0.465 -0.376 0.208 RESID 102 (N): -7.193 -0.257 ----- 0.257 -0.706 -0.338 RESID 103 (A): 4.797 0.218 ----- -2.459 -0.695 0.885 RESID 104 (G): 0.838 ----- ----- -1.881 ----- 0.184 RESID 105 (P): ----- -0.170 ----- 0.645 0.851 ----- RESID 106 (N): -1.865 -0.413 ----- -0.516 -0.146 -0.127 RESID 107 (T): 3.339 -0.184 ----- -1.064 -31.335 2.705 RESID 108 (N): -1.918 -0.457 ----- 0.228 0.440 -0.677 RESID 109 (G): 3.469 ----- ----- 0.769 ----- 1.078 RESID 110 (S): -1.531 0.087 ----- -0.459 1.736 0.417 RESID 111 (Q): 2.793 1.107 ----- 3.201 2.797 0.931 RESID 112 (F): -4.331 1.185 ----- 0.342 3.574 1.242 RESID 113 (F): 1.911 0.543 ----- -1.344 1.535 2.323 RESID 114 (I): -2.909 0.484 ----- -0.923 2.224 0.564 RESID 115 (C): -3.436 0.380 ----- 2.292 33.202 1.086 RESID 116 (T): -0.640 0.203 ----- -2.652 -2.159 0.597 RESID 117 (A): -1.016 -0.133 ----- -0.279 1.199 0.278 RESID 118 (K): -1.735 -0.160 ----- 0.476 1.225 0.165 RESID 119 (T): 1.587 1.785 ----- -1.280 ----- -0.307 RESID 120 (E): 2.463 0.133 ----- 0.698 ----- 1.847 RESID 121 (W): -1.752 0.242 ----- 1.382 -1.576 -0.209 RESID 122 (L): -0.889 0.217 ----- -2.159 -2.708 0.042 RESID 123 (D): 4.320 0.840 ----- 0.696 0.024 -0.459 RESID 124 (G): 4.354 ----- ----- -0.769 ----- 0.935 RESID 125 (K): -2.772 -0.023 ----- -0.302 2.997 -0.653 RESID 126 (H): 5.458 -0.172 ----- -0.615 ----- -0.056 RESID 127 (V): 3.859 -0.174 ----- 2.850 -0.505 0.035 RESID 128 (V): 6.797 -0.419 ----- ----- -1.576 0.842 RESID 129 (F): -3.912 0.291 ----- -0.620 2.313 0.199 RESID 130 (G): 2.701 ----- ----- 1.146 ----- -0.279 RESID 131 (K): -3.492 0.554 ----- -0.488 0.431 0.258 RESID 132 (V): -1.829 0.054 ----- -0.979 1.269 0.562 RESID 133 (K): 3.005 0.231 ----- -0.311 0.634 0.655 RESID 134 (E): 2.461 0.138 ----- -0.678 -0.221 -0.098 RESID 135 (G): -2.687 ----- ----- 0.451 ----- -0.062 RESID 136 (M): 2.832 0.381 ----- 0.200 -1.977 0.409 RESID 137 (N): -3.011 0.029 ----- -0.329 -2.389 0.365 RESID 138 (I): 5.272 -0.113 ----- -1.774 -2.708 0.038 RESID 139 (V): 3.567 0.193 ----- -0.399 -0.359 -0.506 RESID 140 (E): -1.634 -0.053 ----- 0.478 0.105 0.854 RESID 141 (A): -1.911 -0.075 ----- -0.026 -0.388 -0.131 RESID 142 (M): -0.496 -0.331 ----- 0.223 1.235 0.361 RESID 143 (E): -2.380 -0.363 ----- -0.038 1.323 -0.115 RESID 144 (R): -5.050 -0.106 ----- -0.407 -0.032 -0.336 RESID 145 (F): -2.528 0.038 ----- 0.350 0.169 -0.286 RESID 146 (G): -2.471 ----- ----- 0.642 ----- -0.085 RESID 147 (S): -4.729 0.042 ----- 1.992 ----- 0.004 RESID 148 (R): -5.919 -0.127 ----- 2.558 1.769 -0.026 RESID 149 (N): -7.690 0.104 ----- -1.308 -1.744 -0.680 RESID 150 (G): 0.974 ----- ----- -0.784 ----- 0.247 RESID 151 (K): -3.916 -0.086 ----- 0.192 -1.019 -0.526 RESID 152 (T): 4.884 0.856 ----- -0.183 -0.354 0.456 RESID 153 (S): 1.133 -0.118 ----- -1.021 -0.316 0.697 RESID 154 (K): -3.906 0.380 ----- -2.447 5.254 -0.667 RESID 155 (K): -0.064 -0.282 ----- 1.178 -1.184 0.436 RESID 156 (I): 4.034 0.021 ----- -1.543 -1.252 0.665 RESID 157 (T): -4.193 0.252 ----- -1.070 0.151 0.545 RESID 158 (I): 1.206 -0.727 ----- 0.513 -2.394 -0.360 RESID 159 (A): 0.670 -0.283 ----- 0.744 -0.790 -0.097 RESID 160 (D): -5.129 0.025 ----- -0.276 -0.407 0.062 RESID 161 (C): -1.845 1.021 ----- -0.151 0.844 0.316 RESID 162 (G): -3.789 ----- ----- 0.605 ----- 0.069 RESID 163 (Q): 0.159 0.410 ----- -1.997 1.128 0.598 RESID 164 (L): -0.608 0.159 ----- -1.305 1.299 -0.497 DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 155 Average Difference: 0.510 +/- 3.502 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 186 Average Difference: -0.123 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.545 ppm Count: 162 Average Difference: 0.481 +/- 2.507 ppm DATA CS_STAT_INFO CB RMS: 9.521 ppm Count: 136 Average Difference: -0.562 +/- 9.540 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 155 Average Difference: -0.278 +/- 0.749 ppm