For BMRB entry 19538: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 120.582 2.233 RESID 2 (A): HA 4.293 4.293 3.823 0.470 RESID 2 (A): CA 52.085 52.085 53.219 -1.134 RESID 2 (A): CB 19.067 19.067 17.927 1.140 RESID 2 (A): H 8.102 8.102 8.440 -0.338 RESID 3 (M): N 119.897 119.897 117.942 1.955 RESID 3 (M): HA 4.401 4.401 4.214 0.187 RESID 3 (M): CA 55.339 55.339 58.368 -3.029 RESID 3 (M): CB 32.938 32.938 32.687 0.251 RESID 3 (M): H 8.501 8.501 8.050 0.451 RESID 4 (G): N 110.174 110.174 105.882 4.292 RESID 4 (G): CA 44.706 44.706 43.812 0.894 RESID 4 (G): H 8.498 8.498 8.311 0.187 RESID 5 (S): HA 4.368 4.368 4.304 0.064 RESID 5 (S): CA 58.467 58.467 59.346 -0.879 RESID 5 (S): CB 63.530 63.530 62.842 0.688 RESID 6 (G): CA 45.983 45.983 47.634 -1.651 RESID 7 (D): N 122.649 122.649 121.461 1.188 RESID 7 (D): HA 4.375 4.375 4.690 -0.315 RESID 7 (D): CA 56.523 56.523 57.007 -0.484 RESID 7 (D): CB 40.235 40.235 39.420 0.815 RESID 7 (D): H 8.457 8.457 8.004 0.453 RESID 8 (T): N 116.751 116.751 116.942 -0.191 RESID 8 (T): HA 3.853 3.853 4.038 -0.185 RESID 8 (T): CA 66.104 66.104 66.680 -0.576 RESID 8 (T): CB 68.047 68.047 68.384 -0.337 RESID 8 (T): H 8.128 8.128 8.005 0.123 RESID 9 (Q): N 120.186 120.186 121.127 -0.941 RESID 9 (Q): HA 4.038 4.038 4.144 -0.106 RESID 9 (Q): CA 58.699 58.699 59.409 -0.710 RESID 9 (Q): CB 28.100 28.100 28.774 -0.674 RESID 9 (Q): H 7.831 7.831 8.819 -0.988 RESID 10 (L): N 120.735 120.735 120.270 0.465 RESID 10 (L): HA 3.917 3.917 4.077 -0.160 RESID 10 (L): CA 58.126 58.126 58.162 -0.036 RESID 10 (L): CB 41.935 41.935 41.712 0.223 RESID 10 (L): H 7.670 7.670 9.049 -1.379 RESID 11 (F): N 117.802 117.802 120.914 -3.112 RESID 11 (F): HA 3.821 3.821 3.782 0.039 RESID 11 (F): CA 60.224 60.224 62.031 -1.807 RESID 11 (F): CB 38.798 38.798 38.930 -0.132 RESID 11 (F): H 7.939 7.939 9.226 -1.287 RESID 12 (N): N 117.152 117.152 117.664 -0.512 RESID 12 (N): HA 3.868 3.868 4.160 -0.292 RESID 12 (N): CA 55.410 55.410 56.492 -1.082 RESID 12 (N): CB 37.188 37.188 38.008 -0.820 RESID 12 (N): H 8.562 8.562 8.109 0.453 RESID 13 (R): N 119.825 119.825 121.209 -1.384 RESID 13 (R): HA 3.914 3.914 4.121 -0.207 RESID 13 (R): CA 58.623 58.623 59.611 -0.988 RESID 13 (R): CB 31.719 31.719 30.371 1.348 RESID 13 (R): H 8.006 8.006 8.427 -0.421 RESID 14 (A): N 122.749 122.749 122.232 0.517 RESID 14 (A): HA 3.938 3.938 3.981 -0.043 RESID 14 (A): CA 54.976 54.976 54.875 0.101 RESID 14 (A): CB 19.446 19.446 18.727 0.719 RESID 14 (A): H 8.163 8.163 8.678 -0.515 RESID 15 (V): N 118.460 118.460 119.030 -0.570 RESID 15 (V): HA 3.219 3.219 3.633 -0.414 RESID 15 (V): CA 66.611 66.611 65.783 0.828 RESID 15 (V): CB 30.889 30.889 31.297 -0.408 RESID 15 (V): H 8.718 8.718 8.298 0.420 RESID 16 (S): N 113.102 113.102 116.007 -2.905 RESID 16 (S): HA 4.144 4.144 4.072 0.072 RESID 16 (S): CA 60.888 60.888 61.922 -1.034 RESID 16 (S): CB 62.503 62.503 62.565 -0.062 RESID 16 (S): H 7.243 7.243 8.111 -0.868 RESID 17 (M): N 117.447 117.447 120.719 -3.272 RESID 17 (M): HA 3.875 3.875 4.160 -0.285 RESID 17 (M): CA 58.575 58.575 58.700 -0.125 RESID 17 (M): CB 33.489 33.489 32.613 0.876 RESID 17 (M): H 7.232 7.232 7.371 -0.139 RESID 18 (V): N 117.842 117.842 116.384 1.458 RESID 18 (V): HA 3.357 3.357 3.794 -0.437 RESID 18 (V): CA 66.065 66.065 65.610 0.455 RESID 18 (V): CB 31.686 31.686 30.795 0.891 RESID 18 (V): H 7.678 7.678 7.804 -0.126 RESID 19 (E): N 113.150 113.150 118.962 -5.812 RESID 19 (E): HA 3.618 3.618 4.026 -0.408 RESID 19 (E): CA 58.198 58.198 58.920 -0.723 RESID 19 (E): CB 29.786 29.786 29.904 -0.118 RESID 19 (E): H 8.378 8.378 8.266 0.112 RESID 20 (K): N 114.076 114.076 113.605 0.471 RESID 20 (K): HA 4.243 4.243 4.409 -0.166 RESID 20 (K): CA 55.725 55.725 54.820 0.905 RESID 20 (K): CB 33.032 33.032 32.799 0.233 RESID 20 (K): H 7.072 7.072 7.732 -0.660 RESID 21 (N): N 121.025 121.025 120.918 0.107 RESID 21 (N): HA 4.555 4.555 4.503 0.052 RESID 21 (N): CA 53.766 53.766 53.038 0.728 RESID 21 (N): CB 39.835 39.835 39.190 0.645 RESID 21 (N): H 7.230 7.230 7.897 -0.667 RESID 22 (K): N 128.112 128.112 127.460 0.652 RESID 22 (K): HA 3.698 3.698 3.924 -0.226 RESID 22 (K): CA 59.519 59.519 59.576 -0.057 RESID 22 (K): CB 32.140 32.140 31.530 0.610 RESID 22 (K): H 8.846 8.846 8.779 0.067 RESID 23 (D): N 120.250 120.250 120.763 -0.513 RESID 23 (D): HA 4.297 4.297 4.335 -0.038 RESID 23 (D): CA 56.787 56.787 57.028 -0.241 RESID 23 (D): CB 39.444 39.444 39.791 -0.347 RESID 23 (D): H 7.731 7.731 8.685 -0.954 RESID 24 (I): N 121.988 121.988 120.814 1.174 RESID 24 (I): HA 3.219 3.219 3.371 -0.152 RESID 24 (I): CA 63.375 63.375 65.305 -1.930 RESID 24 (I): CB 35.424 35.424 37.741 -2.317 RESID 24 (I): H 8.431 8.431 7.532 0.899 RESID 25 (R): N 118.181 118.181 120.323 -2.142 RESID 25 (R): HA 3.810 3.810 3.831 -0.021 RESID 25 (R): CA 60.546 60.546 60.588 -0.042 RESID 25 (R): CB 30.205 30.205 29.961 0.244 RESID 25 (R): H 8.206 8.206 8.883 -0.677 RESID 26 (S): N 112.549 112.549 116.360 -3.811 RESID 26 (S): HA 4.373 4.373 4.174 0.199 RESID 26 (S): CA 61.040 61.040 62.217 -1.177 RESID 26 (S): CB 62.096 62.096 62.707 -0.611 RESID 26 (S): H 7.518 7.518 8.316 -0.798 RESID 27 (L): N 125.275 125.275 121.961 3.314 RESID 27 (L): HA 4.013 4.013 4.029 -0.016 RESID 27 (L): CA 57.652 57.652 57.748 -0.096 RESID 27 (L): CB 42.548 42.548 42.066 0.483 RESID 27 (L): H 8.050 8.050 7.703 0.347 RESID 28 (L): N 114.725 114.725 114.409 0.316 RESID 28 (L): HA 3.863 3.863 4.259 -0.396 RESID 28 (L): CA 54.299 54.299 54.572 -0.273 RESID 28 (L): CB 42.874 42.874 41.766 1.108 RESID 28 (L): H 8.010 8.010 8.547 -0.537 RESID 29 (Q): N 116.444 116.444 113.956 2.488 RESID 29 (Q): HA 3.854 3.854 3.898 -0.044 RESID 29 (Q): CA 55.652 55.652 56.715 -1.063 RESID 29 (Q): CB 25.300 25.300 25.549 -0.249 RESID 29 (Q): H 7.972 7.972 7.722 0.250 RESID 30 (C): N 116.363 116.363 120.188 -3.825 RESID 30 (C): HA 4.133 4.133 4.207 -0.074 RESID 30 (C): CA 61.559 61.559 59.772 1.787 RESID 30 (C): CB 27.701 27.701 25.678 2.023 RESID 30 (C): H 7.847 7.847 8.722 -0.875 RESID 31 (D): N 125.091 125.091 125.211 -0.120 RESID 31 (D): HA 4.598 4.598 4.733 -0.135 RESID 31 (D): CA 52.428 52.428 52.654 -0.226 RESID 31 (D): CB 39.156 39.156 41.224 -2.068 RESID 31 (D): H 9.918 9.918 8.614 1.304 RESID 32 (D): N 124.593 124.593 125.834 -1.241 RESID 32 (D): HA 5.131 5.131 4.474 0.657 RESID 32 (D): CA 52.190 52.190 55.820 -3.630 RESID 32 (D): CB 41.542 41.542 41.126 0.416 RESID 32 (D): H 7.532 7.532 8.073 -0.541 RESID 33 (G): N 109.888 109.888 113.763 -3.875 RESID 33 (G): CA 44.840 44.840 45.555 -0.715 RESID 33 (G): H 7.912 7.912 9.062 -1.150 RESID 34 (I): HA 3.978 3.978 3.997 -0.019 RESID 34 (I): CA 63.210 63.210 63.224 -0.014 RESID 34 (I): CB 38.027 38.027 39.029 -1.002 RESID 35 (T): N 109.823 109.823 113.324 -3.501 RESID 35 (T): HA 4.291 4.291 4.431 -0.140 RESID 35 (T): CA 61.511 61.511 60.911 0.600 RESID 35 (T): CB 68.374 68.374 67.727 0.647 RESID 35 (T): H 7.995 7.995 7.960 0.035 RESID 36 (G): N 109.916 109.916 111.963 -2.047 RESID 36 (G): CA 44.282 44.282 44.924 -0.642 RESID 36 (G): H 7.564 7.564 7.634 -0.070 RESID 37 (K): N 119.833 119.833 122.748 -2.915 RESID 37 (K): HA 4.442 4.442 4.819 -0.377 RESID 37 (K): CA 54.520 54.520 55.482 -0.962 RESID 37 (K): CB 33.208 33.208 33.522 -0.314 RESID 37 (K): H 8.236 8.236 8.373 -0.137 RESID 38 (E): N 125.697 125.697 123.015 2.682 RESID 38 (E): HA 3.907 3.907 4.377 -0.470 RESID 38 (E): CA 56.731 56.731 56.083 0.648 RESID 38 (E): CB 29.779 29.779 31.670 -1.891 RESID 38 (E): H 8.175 8.175 8.737 -0.562 RESID 39 (R): N 128.738 128.738 120.715 8.023 RESID 39 (R): HA 4.260 4.260 4.602 -0.342 RESID 39 (R): CA 55.343 55.343 55.368 -0.025 RESID 39 (R): CB 29.529 29.529 30.865 -1.336 RESID 39 (R): H 8.920 8.920 8.608 0.312 RESID 40 (L): N 127.659 127.659 124.570 3.089 RESID 40 (L): HA 4.488 4.488 5.157 -0.669 RESID 40 (L): CA 53.848 53.848 54.325 -0.477 RESID 40 (L): CB 42.333 42.333 43.748 -1.415 RESID 40 (L): H 8.670 8.670 8.491 0.179 RESID 41 (K): N 121.136 121.136 120.927 0.209 RESID 41 (K): HA 4.647 4.647 4.740 -0.093 RESID 41 (K): CA 55.062 55.062 54.916 0.146 RESID 41 (K): CB 35.064 35.064 37.222 -2.158 RESID 41 (K): H 8.273 8.273 8.683 -0.410 RESID 42 (A): N 123.758 123.758 124.342 -0.584 RESID 42 (A): HA 5.605 5.605 5.256 0.349 RESID 42 (A): CA 50.529 50.529 51.162 -0.633 RESID 42 (A): CB 22.577 22.577 21.867 0.710 RESID 42 (A): H 8.488 8.488 8.633 -0.145 RESID 43 (Y): N 116.716 116.716 119.631 -2.915 RESID 43 (Y): HA 4.758 4.758 4.802 -0.044 RESID 43 (Y): CA 55.975 55.975 56.285 -0.311 RESID 43 (Y): CB 38.409 38.409 39.445 -1.036 RESID 43 (Y): H 8.123 8.123 9.228 -1.105 RESID 44 (G): N 106.591 106.591 106.655 -0.064 RESID 44 (G): CA 45.172 45.172 44.477 0.695 RESID 44 (G): H 8.663 8.663 8.540 0.123 RESID 45 (E): N 118.850 118.850 120.568 -1.718 RESID 45 (E): HA 4.310 4.310 3.909 0.401 RESID 45 (E): CA 56.286 56.286 58.424 -2.138 RESID 45 (E): CB 31.304 31.304 29.564 1.740 RESID 45 (E): H 8.287 8.287 8.117 0.170 RESID 46 (L): N 124.692 124.692 122.437 2.255 RESID 46 (L): HA 4.361 4.361 4.199 0.162 RESID 46 (L): CA 54.967 54.967 57.176 -2.209 RESID 46 (L): CB 41.980 41.980 42.086 -0.106 RESID 46 (L): H 9.010 9.010 8.073 0.937 RESID 47 (I): N 123.302 123.302 112.464 10.838 RESID 47 (I): HA 4.272 4.272 4.268 0.004 RESID 47 (I): CA 60.399 60.399 60.832 -0.433 RESID 47 (I): CB 38.676 38.676 37.605 1.071 RESID 47 (I): H 8.407 8.407 7.678 0.729 RESID 48 (T): N 117.749 117.749 114.762 2.987 RESID 48 (T): HA 4.330 4.330 3.833 0.497 RESID 48 (T): CA 61.234 61.234 64.805 -3.571 RESID 48 (T): CB 69.327 69.327 68.880 0.447 RESID 48 (T): H 8.183 8.183 8.358 -0.175 RESID 49 (N): N 120.102 120.102 117.451 2.651 RESID 49 (N): HA 4.585 4.585 4.730 -0.145 RESID 49 (N): CA 53.193 53.193 54.232 -1.039 RESID 49 (N): CB 38.261 38.261 39.273 -1.012 RESID 49 (N): H 8.418 8.418 8.129 0.289 RESID 50 (D): N 119.783 119.783 120.537 -0.754 RESID 50 (D): HA 4.454 4.454 4.614 -0.160 RESID 50 (D): CA 53.950 53.950 55.799 -1.849 RESID 50 (D): CB 41.231 41.231 41.237 -0.006 RESID 50 (D): H 8.096 8.096 8.569 -0.473 RESID 51 (K): N 120.547 120.547 119.995 0.552 RESID 51 (K): HA 4.017 4.017 4.603 -0.586 RESID 51 (K): CA 56.633 56.633 57.254 -0.621 RESID 51 (K): CB 32.052 32.052 33.800 -1.748 RESID 51 (K): H 8.173 8.173 8.217 -0.044 RESID 52 (W): N 120.062 120.062 120.911 -0.849 RESID 52 (W): HA 4.617 4.617 4.842 -0.225 RESID 52 (W): CA 57.045 57.045 59.733 -2.688 RESID 52 (W): CB 29.251 29.251 30.516 -1.265 RESID 52 (W): H 8.094 8.094 8.499 -0.405 RESID 53 (T): N 115.770 115.770 110.170 5.600 RESID 53 (T): HA 4.262 4.262 4.358 -0.096 RESID 53 (T): CA 61.625 61.625 62.186 -0.561 RESID 53 (T): CB 69.153 69.153 68.231 0.922 RESID 53 (T): H 7.789 7.789 7.881 -0.092 RESID 54 (R): N 122.136 122.136 121.292 0.844 RESID 54 (R): HA 4.133 4.133 4.013 0.120 RESID 54 (R): CA 56.038 56.038 58.505 -2.466 RESID 54 (R): CB 30.441 30.441 29.121 1.320 RESID 54 (R): H 8.191 8.191 8.367 -0.176 RESID 55 (N): N 117.842 117.842 117.347 0.495 RESID 55 (N): HA 4.713 4.713 4.688 0.025 RESID 55 (N): CA 52.873 52.873 53.346 -0.473 RESID 55 (N): CB 38.769 38.769 41.127 -2.358 RESID 55 (N): H 8.205 8.205 8.401 -0.196 RESID 56 (R): N 121.615 121.615 119.941 1.674 RESID 56 (R): HA 4.542 4.542 4.778 -0.236 RESID 56 (R): CA 53.765 53.765 52.396 1.369 RESID 56 (R): CB 30.009 30.009 30.013 -0.004 RESID 56 (R): H 8.246 8.246 8.423 -0.177 RESID 57 (P): HA 4.273 4.273 4.407 -0.134 RESID 57 (P): CA 62.424 62.424 61.107 1.317 RESID 57 (P): CB 31.987 31.987 32.278 -0.291 RESID 58 (I): N 122.700 122.700 120.301 2.399 RESID 58 (I): HA 4.089 4.089 4.079 0.010 RESID 58 (I): CA 60.655 60.655 62.194 -1.539 RESID 58 (I): CB 37.111 37.111 35.685 1.426 RESID 58 (I): H 8.098 8.098 8.187 -0.089 RESID 59 (V): N 124.097 124.097 117.062 7.035 RESID 59 (V): HA 4.549 4.549 4.905 -0.356 RESID 59 (V): CA 59.613 59.613 58.884 0.729 RESID 59 (V): CB 34.980 34.980 35.665 -0.685 RESID 59 (V): H 8.167 8.167 8.274 -0.107 RESID 60 (S): N 119.752 119.752 116.882 2.870 RESID 60 (S): HA 5.136 5.136 5.390 -0.254 RESID 60 (S): CA 56.467 56.467 56.556 -0.089 RESID 60 (S): CB 64.890 64.890 64.871 0.019 RESID 60 (S): H 8.592 8.592 8.697 -0.105 RESID 61 (T): N 117.559 117.559 117.835 -0.276 RESID 61 (T): HA 4.576 4.576 4.180 0.396 RESID 61 (T): CA 61.348 61.348 62.287 -0.939 RESID 61 (T): CB 70.276 70.276 68.990 1.286 RESID 61 (T): H 9.214 9.214 9.109 0.105 RESID 62 (K): N 123.743 123.743 126.753 -3.010 RESID 62 (K): HA 5.507 5.507 4.234 1.273 RESID 62 (K): CA 54.843 54.843 56.260 -1.417 RESID 62 (K): CB 35.211 35.211 31.978 3.233 RESID 62 (K): H 8.687 8.687 8.196 0.491 RESID 63 (K): N 121.218 121.218 125.180 -3.962 RESID 63 (K): HA 4.595 4.595 4.570 0.025 RESID 63 (K): CA 54.760 54.760 54.891 -0.131 RESID 63 (K): CB 36.712 36.712 35.169 1.543 RESID 63 (K): H 8.797 8.797 8.372 0.425 RESID 64 (L): N 124.605 124.605 127.928 -3.323 RESID 64 (L): HA 4.920 4.920 4.564 0.356 RESID 64 (L): CA 53.797 53.797 53.356 0.441 RESID 64 (L): CB 43.553 43.553 40.857 2.696 RESID 64 (L): H 8.604 8.604 8.757 -0.153 RESID 65 (D): N 122.577 122.577 125.115 -2.538 RESID 65 (D): HA 4.664 4.664 4.852 -0.188 RESID 65 (D): CA 51.824 51.824 53.607 -1.783 RESID 65 (D): CB 41.277 41.277 42.774 -1.497 RESID 65 (D): H 8.455 8.455 7.739 0.716 RESID 66 (K): N 117.718 117.718 120.942 -3.224 RESID 66 (K): HA 4.052 4.052 4.017 0.035 RESID 66 (K): CA 58.116 58.116 58.973 -0.857 RESID 66 (K): CB 31.677 31.677 31.691 -0.014 RESID 66 (K): H 8.339 8.339 8.691 -0.352 RESID 67 (E): N 118.253 118.253 118.276 -0.023 RESID 67 (E): HA 4.323 4.323 4.208 0.115 RESID 67 (E): CA 56.018 56.018 56.518 -0.500 RESID 67 (E): CB 29.587 29.587 29.091 0.496 RESID 67 (E): H 8.096 8.096 8.093 0.003 RESID 68 (G): N 107.960 107.960 107.263 0.697 RESID 68 (G): CA 45.213 45.213 45.347 -0.134 RESID 68 (G): H 8.168 8.168 8.543 -0.375 RESID 69 (R): N 121.436 121.436 119.287 2.149 RESID 69 (R): HA 4.482 4.482 4.929 -0.447 RESID 69 (R): CA 54.229 54.229 53.154 1.075 RESID 69 (R): CB 30.399 30.399 32.225 -1.827 RESID 69 (R): H 8.590 8.590 7.536 1.054 RESID 70 (T): N 120.709 120.709 121.054 -0.345 RESID 70 (T): HA 4.298 4.298 4.563 -0.265 RESID 70 (T): CA 64.365 64.365 63.450 0.914 RESID 70 (T): CB 68.832 68.832 68.850 -0.018 RESID 70 (T): H 8.822 8.822 8.447 0.375 RESID 71 (H): N 127.496 127.496 127.618 -0.122 RESID 71 (H): HA 5.138 5.138 4.821 0.317 RESID 71 (H): CA 53.948 53.948 55.383 -1.435 RESID 71 (H): CB 31.791 31.791 31.735 0.056 RESID 71 (H): H 9.384 9.384 9.676 -0.292 RESID 72 (H): N 121.684 121.684 127.526 -5.842 RESID 72 (H): HA 5.094 5.094 4.938 0.156 RESID 72 (H): CA 54.390 54.390 55.383 -0.993 RESID 72 (H): CB 33.961 33.961 30.724 3.237 RESID 72 (H): H 9.076 9.076 9.559 -0.483 RESID 73 (Y): N 121.287 121.287 126.055 -4.768 RESID 73 (Y): HA 5.305 5.305 5.096 0.209 RESID 73 (Y): CA 56.017 56.017 57.567 -1.550 RESID 73 (Y): CB 39.479 39.479 38.732 0.747 RESID 73 (Y): H 9.305 9.305 9.103 0.202 RESID 74 (M): N 124.078 124.078 124.908 -0.830 RESID 74 (M): HA 4.867 4.867 5.749 -0.882 RESID 74 (M): CA 54.701 54.701 54.380 0.320 RESID 74 (M): CB 38.007 38.007 37.179 0.828 RESID 74 (M): H 8.761 8.761 9.556 -0.795 RESID 75 (R): N 123.962 123.962 125.356 -1.394 RESID 75 (R): HA 5.471 5.471 5.627 -0.156 RESID 75 (R): CA 53.340 53.340 54.329 -0.989 RESID 75 (R): CB 34.441 34.441 33.769 0.672 RESID 75 (R): H 8.427 8.427 8.597 -0.170 RESID 76 (F): N 114.935 114.935 116.838 -1.903 RESID 76 (F): HA 4.621 4.621 5.070 -0.449 RESID 76 (F): CA 55.856 55.856 56.115 -0.259 RESID 76 (F): CB 39.167 39.167 41.517 -2.350 RESID 76 (F): H 8.296 8.296 8.744 -0.448 RESID 77 (H): N 117.830 117.830 118.665 -0.835 RESID 77 (H): HA 5.451 5.451 5.585 -0.134 RESID 77 (H): CA 54.767 54.767 55.583 -0.816 RESID 77 (H): CB 31.102 31.102 32.765 -1.663 RESID 77 (H): H 9.190 9.190 9.594 -0.404 RESID 78 (V): N 114.372 114.372 117.626 -3.254 RESID 78 (V): HA 5.110 5.110 5.033 0.077 RESID 78 (V): CA 59.653 59.653 59.321 0.332 RESID 78 (V): CB 35.073 35.073 36.009 -0.936 RESID 78 (V): H 7.860 7.860 9.393 -1.533 RESID 79 (E): N 126.076 126.076 123.548 2.528 RESID 79 (E): HA 5.400 5.400 4.850 0.550 RESID 79 (E): CA 54.316 54.316 55.323 -1.007 RESID 79 (E): CB 34.060 34.060 31.540 2.520 RESID 79 (E): H 9.213 9.213 9.283 -0.070 RESID 80 (S): N 124.627 124.627 123.919 0.708 RESID 80 (S): HA 4.892 4.892 4.518 0.374 RESID 80 (S): CA 54.930 54.930 57.788 -2.858 RESID 80 (S): CB 67.503 67.503 63.552 3.951 RESID 80 (S): H 9.464 9.464 9.396 0.068 RESID 81 (K): N 119.240 119.240 119.388 -0.148 RESID 81 (K): HA 4.000 4.000 4.163 -0.163 RESID 81 (K): CA 59.099 59.099 58.368 0.731 RESID 81 (K): CB 31.721 31.721 32.641 -0.920 RESID 81 (K): H 10.052 10.052 8.288 1.764 RESID 82 (K): N 114.688 114.688 113.661 1.027 RESID 82 (K): HA 4.365 4.365 4.465 -0.100 RESID 82 (K): CA 56.211 56.211 55.557 0.654 RESID 82 (K): CB 36.484 36.484 34.355 2.129 RESID 82 (K): H 7.782 7.782 7.688 0.094 RESID 83 (K): N 118.992 118.992 119.173 -0.181 RESID 83 (K): HA 4.749 4.749 4.671 0.078 RESID 83 (K): CA 53.590 53.590 54.633 -1.043 RESID 83 (K): CB 39.218 39.218 36.377 2.841 RESID 83 (K): H 7.962 7.962 7.822 0.140 RESID 84 (I): N 118.513 118.513 120.988 -2.475 RESID 84 (I): HA 4.556 4.556 4.769 -0.213 RESID 84 (I): CA 60.643 60.643 60.623 0.020 RESID 84 (I): CB 39.946 39.946 39.041 0.904 RESID 84 (I): H 7.927 7.927 8.585 -0.658 RESID 85 (A): N 127.327 127.327 129.821 -2.494 RESID 85 (A): HA 5.048 5.048 5.158 -0.110 RESID 85 (A): CA 49.316 49.316 49.646 -0.330 RESID 85 (A): CB 24.205 24.205 22.996 1.209 RESID 85 (A): H 9.211 9.211 9.275 -0.064 RESID 86 (L): N 122.978 122.978 122.291 0.687 RESID 86 (L): HA 4.554 4.554 4.796 -0.242 RESID 86 (L): CA 53.671 53.671 52.967 0.704 RESID 86 (L): CB 44.396 44.396 45.473 -1.077 RESID 86 (L): H 8.312 8.312 9.191 -0.879 RESID 87 (V): N 127.511 127.511 125.929 1.582 RESID 87 (V): HA 4.244 4.244 4.381 -0.137 RESID 87 (V): CA 60.226 60.226 60.541 -0.315 RESID 87 (V): CB 31.609 31.609 32.968 -1.359 RESID 87 (V): H 9.017 9.017 8.885 0.132 RESID 88 (H): N 124.227 124.227 127.061 -2.834 RESID 88 (H): HA 4.687 4.687 5.065 -0.378 RESID 88 (H): CA 54.314 54.314 52.815 1.499 RESID 88 (H): CB 33.245 33.245 32.542 0.703 RESID 88 (H): H 8.104 8.104 8.811 -0.707 RESID 89 (L): N 121.992 121.992 128.230 -6.238 RESID 89 (L): HA 5.050 5.050 4.859 0.191 RESID 89 (L): CA 52.983 52.983 53.547 -0.564 RESID 89 (L): CB 46.355 46.355 46.322 0.033 RESID 89 (L): H 8.600 8.600 9.595 -0.995 RESID 90 (E): N 121.551 121.551 126.415 -4.864 RESID 90 (E): HA 5.253 5.253 5.519 -0.266 RESID 90 (E): CA 53.422 53.422 54.761 -1.339 RESID 90 (E): CB 33.238 33.238 32.367 0.871 RESID 90 (E): H 8.816 8.816 9.379 -0.563 RESID 91 (A): N 128.266 128.266 128.521 -0.255 RESID 91 (A): HA 5.385 5.385 5.528 -0.143 RESID 91 (A): CA 49.164 49.164 49.796 -0.632 RESID 91 (A): CB 23.227 23.227 23.277 -0.050 RESID 91 (A): H 9.287 9.287 9.315 -0.028 RESID 92 (K): N 121.573 121.573 118.590 2.983 RESID 92 (K): HA 4.884 4.884 5.430 -0.546 RESID 92 (K): CA 54.365 54.365 54.156 0.209 RESID 92 (K): CB 36.427 36.427 36.029 0.398 RESID 92 (K): H 9.160 9.160 9.045 0.115 RESID 93 (E): N 127.022 127.022 125.473 1.549 RESID 93 (E): HA 4.145 4.145 4.326 -0.181 RESID 93 (E): CA 56.227 56.227 56.258 -0.031 RESID 93 (E): CB 30.986 30.986 30.503 0.483 RESID 93 (E): H 8.525 8.525 9.161 -0.636 RESID 94 (S): N 120.676 120.676 120.729 -0.053 RESID 94 (S): HA 4.416 4.416 4.135 0.281 RESID 94 (S): CA 57.241 57.241 61.986 -4.745 RESID 94 (S): CB 63.634 63.634 63.569 0.064 RESID 94 (S): H 8.877 8.877 8.679 0.198 RESID 95 (K): HA 4.212 4.212 4.438 -0.226 RESID 95 (K): CA 56.036 56.036 57.530 -1.494 RESID 95 (K): CB 33.113 33.113 32.707 0.406 RESID 96 (Q): N 118.641 118.641 118.240 0.401 RESID 96 (Q): HA 4.140 4.140 4.382 -0.242 RESID 96 (Q): CA 56.338 56.338 55.268 1.070 RESID 96 (Q): CB 28.958 28.958 29.141 -0.183 RESID 96 (Q): H 8.335 8.335 8.174 0.161 RESID 97 (N): N 116.545 116.545 117.668 -1.123 RESID 97 (N): HA 4.511 4.511 4.435 0.076 RESID 97 (N): CA 53.163 53.163 53.020 0.143 RESID 97 (N): CB 38.370 38.370 39.214 -0.844 RESID 97 (N): H 8.199 8.199 7.694 0.505 RESID 98 (Y): N 119.134 119.134 120.189 -1.055 RESID 98 (Y): HA 4.482 4.482 4.229 0.253 RESID 98 (Y): CA 57.458 57.458 60.234 -2.776 RESID 98 (Y): CB 38.539 38.539 38.845 -0.306 RESID 98 (Y): H 7.918 7.918 8.460 -0.542 RESID 99 (Q): N 119.975 119.975 117.208 2.767 RESID 99 (Q): HA 4.440 4.440 4.642 -0.202 RESID 99 (Q): CA 53.092 53.092 52.658 0.434 RESID 99 (Q): CB 27.891 27.891 29.057 -1.166 RESID 99 (Q): H 7.992 7.992 7.852 0.140 RESID 100 (P): HA 4.294 4.294 4.132 0.162 RESID 100 (P): CA 62.415 62.415 62.392 0.023 RESID 100 (P): CB 32.538 32.538 31.817 0.721 RESID 101 (D): N 120.964 120.964 121.489 -0.525 RESID 101 (D): HA 4.654 4.654 4.440 0.214 RESID 101 (D): CA 52.845 52.845 54.379 -1.534 RESID 101 (D): CB 42.316 42.316 41.977 0.339 RESID 101 (D): H 8.225 8.225 8.937 -0.712 RESID 102 (F): N 122.913 122.913 122.111 0.802 RESID 102 (F): HA 4.642 4.642 4.525 0.117 RESID 102 (F): CA 57.341 57.341 58.030 -0.689 RESID 102 (F): CB 38.576 38.576 38.744 -0.168 RESID 102 (F): H 9.014 9.014 8.370 0.644 RESID 103 (I): N 117.131 117.131 124.887 -7.756 RESID 103 (I): HA 4.464 4.464 3.857 0.607 RESID 103 (I): CA 60.346 60.346 63.958 -3.611 RESID 103 (I): CB 39.243 39.243 38.505 0.738 RESID 103 (I): H 8.765 8.765 8.921 -0.156 RESID 104 (N): N 117.264 117.264 116.043 1.221 RESID 104 (N): HA 4.913 4.913 5.169 -0.256 RESID 104 (N): CA 52.710 52.710 52.601 0.109 RESID 104 (N): CB 41.361 41.361 42.374 -1.013 RESID 104 (N): H 7.441 7.441 8.241 -0.800 RESID 105 (M): N 125.685 125.685 120.501 5.184 RESID 105 (M): HA 5.484 5.484 5.327 0.157 RESID 105 (M): CA 56.071 56.071 54.838 1.233 RESID 105 (M): CB 34.514 34.514 35.376 -0.862 RESID 105 (M): H 9.244 9.244 8.842 0.402 RESID 106 (Y): N 125.856 125.856 119.842 6.014 RESID 106 (Y): HA 5.438 5.438 5.499 -0.061 RESID 106 (Y): CA 54.552 54.552 55.288 -0.736 RESID 106 (Y): CB 40.104 40.104 40.892 -0.788 RESID 106 (Y): H 8.893 8.893 8.924 -0.031 RESID 107 (V): N 117.033 117.033 120.095 -3.062 RESID 107 (V): HA 4.957 4.957 4.587 0.370 RESID 107 (V): CA 60.008 60.008 59.818 0.190 RESID 107 (V): CB 35.319 35.319 34.893 0.426 RESID 107 (V): H 9.041 9.041 9.152 -0.111 RESID 108 (D): N 129.995 129.995 130.668 -0.673 RESID 108 (D): HA 5.240 5.240 5.007 0.233 RESID 108 (D): CA 52.975 52.975 52.704 0.271 RESID 108 (D): CB 42.245 42.245 42.214 0.031 RESID 108 (D): H 9.382 9.382 9.367 0.015 RESID 109 (V): N 129.641 129.641 124.835 4.806 RESID 109 (V): HA 4.464 4.464 4.465 -0.001 RESID 109 (V): CA 58.694 58.694 58.144 0.550 RESID 109 (V): CB 33.061 33.061 34.468 -1.407 RESID 109 (V): H 9.181 9.181 8.346 0.835 RESID 110 (P): HA 4.288 4.288 4.374 -0.086 RESID 110 (P): CA 64.107 64.107 64.407 -0.300 RESID 110 (P): CB 31.557 31.557 31.638 -0.081 RESID 111 (G): N 112.873 112.873 112.485 0.388 RESID 111 (G): CA 44.872 44.872 44.866 0.006 RESID 111 (G): H 8.839 8.839 8.722 0.117 RESID 112 (E): N 118.157 118.157 121.391 -3.234 RESID 112 (E): HA 4.858 4.858 4.681 0.177 RESID 112 (E): CA 52.732 52.732 54.800 -2.068 RESID 112 (E): CB 31.513 31.513 31.416 0.097 RESID 112 (E): H 8.136 8.136 8.231 -0.095 RESID 113 (K): N 121.944 121.944 122.156 -0.212 RESID 113 (K): HA 4.208 4.208 4.208 -0.000 RESID 113 (K): CA 55.810 55.810 56.011 -0.201 RESID 113 (K): CB 32.157 32.157 32.684 -0.527 RESID 113 (K): H 8.847 8.847 8.477 0.370 RESID 114 (R): N 126.520 126.520 121.648 4.872 RESID 114 (R): HA 4.064 4.064 4.390 -0.326 RESID 114 (R): CA 57.914 57.914 56.656 1.258 RESID 114 (R): CB 30.627 30.627 30.101 0.526 RESID 114 (R): H 8.539 8.539 8.277 0.262 RESID 115 (Y): N 128.478 128.478 128.778 -0.300 RESID 115 (Y): HA 4.671 4.671 4.730 -0.059 RESID 115 (Y): CA 56.519 56.519 56.700 -0.181 RESID 115 (Y): CB 40.193 40.193 40.746 -0.553 RESID 115 (Y): H 8.333 8.333 8.436 -0.103 RESID 116 (Y): N 127.101 127.101 128.182 -1.081 RESID 116 (Y): HA 4.553 4.553 4.672 -0.119 RESID 116 (Y): CA 58.502 58.502 58.071 0.431 RESID 116 (Y): CB 38.842 38.842 37.214 1.628 RESID 116 (Y): H 8.740 8.740 8.570 0.170 RESID 117 (L): N 125.574 125.574 124.686 0.888 RESID 117 (L): HA 4.394 4.394 4.359 0.035 RESID 117 (L): CA 57.384 57.384 56.789 0.595 RESID 117 (L): CB 43.272 43.272 42.933 0.339 RESID 117 (L): H 8.427 8.427 8.242 0.185 RESID 118 (I): N 118.478 118.478 118.509 -0.031 RESID 118 (I): HA 4.199 4.199 4.293 -0.094 RESID 118 (I): CA 60.074 60.074 60.183 -0.109 RESID 118 (I): CB 40.895 40.895 40.141 0.754 RESID 118 (I): H 7.983 7.983 8.289 -0.306 RESID 119 (K): N 127.589 127.589 128.949 -1.360 RESID 119 (K): HA 4.778 4.778 4.740 0.038 RESID 119 (K): CA 53.232 53.232 52.755 0.477 RESID 119 (K): CB 32.581 32.581 31.300 1.281 RESID 119 (K): H 8.550 8.550 8.635 -0.085 RESID 120 (P): HA 4.534 4.534 4.616 -0.082 RESID 120 (P): CA 62.395 62.395 62.050 0.345 RESID 120 (P): CB 32.059 32.059 32.673 -0.614 RESID 121 (K): N 122.191 122.191 120.706 1.485 RESID 121 (K): HA 4.136 4.136 4.256 -0.120 RESID 121 (K): CA 55.840 55.840 56.015 -0.175 RESID 121 (K): CB 33.162 33.162 29.461 3.701 RESID 121 (K): H 8.406 8.406 8.573 -0.167 RESID 122 (L): N 122.972 122.972 120.864 2.108 RESID 122 (L): HA 4.219 4.219 3.922 0.297 RESID 122 (L): CA 54.494 54.494 56.526 -2.032 RESID 122 (L): CB 41.990 41.990 41.813 0.177 RESID 122 (L): H 8.158 8.158 8.553 -0.395 RESID 123 (H): N 121.608 121.608 114.371 7.237 RESID 123 (H): HA 4.776 4.776 4.897 -0.121 RESID 123 (H): CA 53.651 53.651 52.220 1.431 RESID 123 (H): CB 30.145 30.145 29.805 0.340 RESID 123 (H): H 8.172 8.172 7.640 0.532 RESID 124 (P): HA 4.085 4.085 4.543 -0.458 RESID 124 (P): CA 62.119 62.119 63.324 -1.205 RESID 124 (P): CB 33.900 33.900 30.397 3.503 RESID 125 (V): N 120.758 120.758 120.626 0.132 RESID 125 (V): HA 4.085 4.085 3.534 0.551 RESID 125 (V): CA 61.791 61.791 64.871 -3.080 RESID 125 (V): CB 32.635 32.635 30.494 2.141 RESID 125 (V): H 8.361 8.361 8.468 -0.107 RESID 126 (S): N 119.450 119.450 118.422 1.028 RESID 126 (S): HA 4.417 4.417 4.386 0.031 RESID 126 (S): CA 57.522 57.522 59.714 -2.192 RESID 126 (S): CB 63.634 63.634 63.894 -0.260 RESID 126 (S): H 8.323 8.323 8.264 0.059 N HA C CA CB H RESID 3 (M): 1.955 0.187 ----- -3.029 0.251 0.451 RESID 4 (G): 4.292 ----- ----- 0.894 ----- 0.187 RESID 5 (S): ----- 0.064 ----- -0.879 0.688 ----- RESID 6 (G): ----- ----- ----- -1.651 ----- ----- RESID 7 (D): 1.188 -0.315 ----- -0.484 0.815 0.453 RESID 8 (T): -0.191 -0.185 ----- -0.576 -0.337 0.123 RESID 9 (Q): -0.941 -0.106 ----- -0.710 -0.674 -0.988 RESID 10 (L): 0.465 -0.160 ----- -0.036 0.223 -1.379 RESID 11 (F): -3.112 0.039 ----- -1.807 -0.132 -1.287 RESID 12 (N): -0.512 -0.292 ----- -1.082 -0.820 0.453 RESID 13 (R): -1.384 -0.207 ----- -0.988 1.348 -0.421 RESID 14 (A): 0.517 -0.043 ----- 0.101 0.719 -0.515 RESID 15 (V): -0.570 -0.414 ----- 0.828 -0.408 0.420 RESID 16 (S): -2.905 0.072 ----- -1.034 -0.062 -0.868 RESID 17 (M): -3.272 -0.285 ----- -0.125 0.876 -0.139 RESID 18 (V): 1.458 -0.437 ----- 0.455 0.891 -0.126 RESID 19 (E): -5.812 -0.408 ----- -0.723 -0.118 0.112 RESID 20 (K): 0.471 -0.166 ----- 0.905 0.233 -0.660 RESID 21 (N): 0.107 0.052 ----- 0.728 0.645 -0.667 RESID 22 (K): 0.652 -0.226 ----- -0.057 0.610 0.067 RESID 23 (D): -0.513 -0.038 ----- -0.241 -0.347 -0.954 RESID 24 (I): 1.174 -0.152 ----- -1.930 -2.317 0.899 RESID 25 (R): -2.142 -0.021 ----- -0.042 0.244 -0.677 RESID 26 (S): -3.811 0.199 ----- -1.177 -0.611 -0.798 RESID 27 (L): 3.314 -0.016 ----- -0.096 0.483 0.347 RESID 28 (L): 0.316 -0.396 ----- -0.273 1.108 -0.537 RESID 29 (Q): 2.488 -0.044 ----- -1.063 -0.249 0.250 RESID 30 (C): -3.825 -0.074 ----- 1.787 2.023 -0.875 RESID 31 (D): -0.120 -0.135 ----- -0.226 -2.068 1.304 RESID 32 (D): -1.241 0.657 ----- -3.630 0.416 -0.541 RESID 33 (G): -3.875 ----- ----- -0.715 ----- -1.150 RESID 34 (I): ----- -0.019 ----- -0.014 -1.002 ----- RESID 35 (T): -3.501 -0.140 ----- 0.600 0.647 0.035 RESID 36 (G): -2.047 ----- ----- -0.642 ----- -0.070 RESID 37 (K): -2.915 -0.377 ----- -0.962 -0.314 -0.137 RESID 38 (E): 2.682 -0.470 ----- 0.648 -1.891 -0.562 RESID 39 (R): 8.023 -0.342 ----- -0.025 -1.336 0.312 RESID 40 (L): 3.089 -0.669 ----- -0.477 -1.415 0.179 RESID 41 (K): 0.209 -0.093 ----- 0.146 -2.158 -0.410 RESID 42 (A): -0.584 0.349 ----- -0.633 0.710 -0.145 RESID 43 (Y): -2.915 -0.044 ----- -0.311 -1.036 -1.105 RESID 44 (G): -0.064 ----- ----- 0.695 ----- 0.123 RESID 45 (E): -1.718 0.401 ----- -2.138 1.740 0.170 RESID 46 (L): 2.255 0.162 ----- -2.209 -0.106 0.937 RESID 47 (I): 10.838 0.004 ----- -0.433 1.071 0.729 RESID 48 (T): 2.987 0.497 ----- -3.571 0.447 -0.175 RESID 49 (N): 2.651 -0.145 ----- -1.039 -1.012 0.289 RESID 50 (D): -0.754 -0.160 ----- -1.849 -0.006 -0.473 RESID 51 (K): 0.552 -0.586 ----- -0.621 -1.748 -0.044 RESID 52 (W): -0.849 -0.225 ----- -2.688 -1.265 -0.405 RESID 53 (T): 5.600 -0.096 ----- -0.561 0.922 -0.092 RESID 54 (R): 0.844 0.120 ----- -2.466 1.320 -0.176 RESID 55 (N): 0.495 0.025 ----- -0.473 -2.358 -0.196 RESID 56 (R): 1.674 -0.236 ----- 1.369 -0.004 -0.177 RESID 57 (P): ----- -0.134 ----- 1.317 -0.291 ----- RESID 58 (I): 2.399 0.010 ----- -1.539 1.426 -0.089 RESID 59 (V): 7.035 -0.356 ----- 0.729 -0.685 -0.107 RESID 60 (S): 2.870 -0.254 ----- -0.089 0.019 -0.105 RESID 61 (T): -0.276 0.396 ----- -0.939 1.286 0.105 RESID 62 (K): -3.010 1.273 ----- -1.417 3.233 0.491 RESID 63 (K): -3.962 0.025 ----- -0.131 1.543 0.425 RESID 64 (L): -3.323 0.356 ----- 0.441 2.696 -0.153 RESID 65 (D): -2.538 -0.188 ----- -1.783 -1.497 0.716 RESID 66 (K): -3.224 0.035 ----- -0.857 -0.014 -0.352 RESID 67 (E): -0.023 0.115 ----- -0.500 0.496 0.003 RESID 68 (G): 0.697 ----- ----- -0.134 ----- -0.375 RESID 69 (R): 2.149 -0.447 ----- 1.075 -1.827 1.054 RESID 70 (T): -0.345 -0.265 ----- 0.914 -0.018 0.375 RESID 71 (H): -0.122 0.317 ----- -1.435 0.056 -0.292 RESID 72 (H): -5.842 0.156 ----- -0.993 3.237 -0.483 RESID 73 (Y): -4.768 0.209 ----- -1.550 0.747 0.202 RESID 74 (M): -0.830 -0.882 ----- 0.320 0.828 -0.795 RESID 75 (R): -1.394 -0.156 ----- -0.989 0.672 -0.170 RESID 76 (F): -1.903 -0.449 ----- -0.259 -2.350 -0.448 RESID 77 (H): -0.835 -0.134 ----- -0.816 -1.663 -0.404 RESID 78 (V): -3.254 0.077 ----- 0.332 -0.936 -1.533 RESID 79 (E): 2.528 0.550 ----- -1.007 2.520 -0.070 RESID 80 (S): 0.708 0.374 ----- -2.858 3.951 0.068 RESID 81 (K): -0.148 -0.163 ----- 0.731 -0.920 1.764 RESID 82 (K): 1.027 -0.100 ----- 0.654 2.129 0.094 RESID 83 (K): -0.181 0.078 ----- -1.043 2.841 0.140 RESID 84 (I): -2.475 -0.213 ----- 0.020 0.904 -0.658 RESID 85 (A): -2.494 -0.110 ----- -0.330 1.209 -0.064 RESID 86 (L): 0.687 -0.242 ----- 0.704 -1.077 -0.879 RESID 87 (V): 1.582 -0.137 ----- -0.315 -1.359 0.132 RESID 88 (H): -2.834 -0.378 ----- 1.499 0.703 -0.707 RESID 89 (L): -6.238 0.191 ----- -0.564 0.033 -0.995 RESID 90 (E): -4.864 -0.266 ----- -1.339 0.871 -0.563 RESID 91 (A): -0.255 -0.143 ----- -0.632 -0.050 -0.028 RESID 92 (K): 2.983 -0.546 ----- 0.209 0.398 0.115 RESID 93 (E): 1.549 -0.181 ----- -0.031 0.483 -0.636 RESID 94 (S): -0.053 0.281 ----- -4.745 0.064 0.198 RESID 95 (K): ----- -0.226 ----- -1.494 0.406 ----- RESID 96 (Q): 0.401 -0.242 ----- 1.070 -0.183 0.161 RESID 97 (N): -1.123 0.076 ----- 0.143 -0.844 0.505 RESID 98 (Y): -1.055 0.253 ----- -2.776 -0.306 -0.542 RESID 99 (Q): 2.767 -0.202 ----- 0.434 -1.166 0.140 RESID 100 (P): ----- 0.162 ----- 0.023 0.721 ----- RESID 101 (D): -0.525 0.214 ----- -1.534 0.339 -0.712 RESID 102 (F): 0.802 0.117 ----- -0.689 -0.168 0.644 RESID 103 (I): -7.756 0.607 ----- -3.611 0.738 -0.156 RESID 104 (N): 1.221 -0.256 ----- 0.109 -1.013 -0.800 RESID 105 (M): 5.184 0.157 ----- 1.233 -0.862 0.402 RESID 106 (Y): 6.014 -0.061 ----- -0.736 -0.788 -0.031 RESID 107 (V): -3.062 0.370 ----- 0.190 0.426 -0.111 RESID 108 (D): -0.673 0.233 ----- 0.271 0.031 0.015 RESID 109 (V): 4.806 -0.001 ----- 0.550 -1.407 0.835 RESID 110 (P): ----- -0.086 ----- -0.300 -0.081 ----- RESID 111 (G): 0.388 ----- ----- 0.006 ----- 0.117 RESID 112 (E): -3.234 0.177 ----- -2.068 0.097 -0.095 RESID 113 (K): -0.212 -0.000 ----- -0.201 -0.527 0.370 RESID 114 (R): 4.872 -0.326 ----- 1.258 0.526 0.262 RESID 115 (Y): -0.300 -0.059 ----- -0.181 -0.553 -0.103 RESID 116 (Y): -1.081 -0.119 ----- 0.431 1.628 0.170 RESID 117 (L): 0.888 0.035 ----- 0.595 0.339 0.185 RESID 118 (I): -0.031 -0.094 ----- -0.109 0.754 -0.306 RESID 119 (K): -1.360 0.038 ----- 0.477 1.281 -0.085 RESID 120 (P): ----- -0.082 ----- 0.345 -0.614 ----- RESID 121 (K): 1.485 -0.120 ----- -0.175 3.701 -0.167 RESID 122 (L): 2.108 0.297 ----- -2.032 0.177 -0.395 RESID 123 (H): 7.237 -0.121 ----- 1.431 0.340 0.532 RESID 124 (P): ----- -0.458 ----- -1.205 3.503 ----- RESID 125 (V): 0.132 0.551 ----- -3.080 2.141 -0.107 RESID 126 (S): 1.028 0.031 ----- -2.192 -0.260 0.059 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 116 Average Difference: -0.025 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 132 Average Difference: 0.014 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 125 Average Difference: 0.535 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 118 Average Difference: -0.202 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 116 Average Difference: 0.108 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 125.965 -3.150 RESID 2 (A): HA 4.293 4.293 4.473 -0.180 RESID 2 (A): CA 52.085 52.085 51.990 0.095 RESID 2 (A): CB 19.067 19.067 18.054 1.013 RESID 2 (A): H 8.102 8.102 8.538 -0.436 RESID 3 (M): N 119.897 119.897 121.635 -1.738 RESID 3 (M): HA 4.401 4.401 4.263 0.138 RESID 3 (M): CA 55.339 55.339 53.670 1.669 RESID 3 (M): CB 32.938 32.938 29.297 3.641 RESID 3 (M): H 8.501 8.501 8.705 -0.204 RESID 4 (G): N 110.174 110.174 113.402 -3.228 RESID 4 (G): CA 44.706 44.706 45.184 -0.478 RESID 4 (G): H 8.498 8.498 8.753 -0.255 RESID 5 (S): HA 4.368 4.368 4.009 0.359 RESID 5 (S): CA 58.467 58.467 60.172 -1.705 RESID 5 (S): CB 63.530 63.530 61.459 2.071 RESID 6 (G): CA 45.983 45.983 47.442 -1.459 RESID 7 (D): N 122.649 122.649 120.406 2.243 RESID 7 (D): HA 4.375 4.375 4.599 -0.225 RESID 7 (D): CA 56.523 56.523 57.800 -1.277 RESID 7 (D): CB 40.235 40.235 40.660 -0.425 RESID 7 (D): H 8.457 8.457 8.811 -0.354 RESID 8 (T): N 116.751 116.751 116.439 0.312 RESID 8 (T): HA 3.853 3.853 4.002 -0.149 RESID 8 (T): CA 66.104 66.104 67.266 -1.162 RESID 8 (T): CB 68.047 68.047 68.441 -0.394 RESID 8 (T): H 8.128 8.128 8.293 -0.165 RESID 9 (Q): N 120.186 120.186 121.413 -1.227 RESID 9 (Q): HA 4.038 4.038 4.100 -0.062 RESID 9 (Q): CA 58.699 58.699 59.542 -0.843 RESID 9 (Q): CB 28.100 28.100 28.640 -0.540 RESID 9 (Q): H 7.831 7.831 8.794 -0.963 RESID 10 (L): N 120.735 120.735 120.399 0.336 RESID 10 (L): HA 3.917 3.917 4.142 -0.225 RESID 10 (L): CA 58.126 58.126 58.597 -0.471 RESID 10 (L): CB 41.935 41.935 41.580 0.355 RESID 10 (L): H 7.670 7.670 8.957 -1.287 RESID 11 (F): N 117.802 117.802 121.099 -3.297 RESID 11 (F): HA 3.821 3.821 3.837 -0.016 RESID 11 (F): CA 60.224 60.224 61.871 -1.647 RESID 11 (F): CB 38.798 38.798 38.936 -0.138 RESID 11 (F): H 7.939 7.939 9.301 -1.362 RESID 12 (N): N 117.152 117.152 118.274 -1.122 RESID 12 (N): HA 3.868 3.868 4.159 -0.290 RESID 12 (N): CA 55.410 55.410 56.483 -1.073 RESID 12 (N): CB 37.188 37.188 37.888 -0.700 RESID 12 (N): H 8.562 8.562 8.768 -0.206 RESID 13 (R): N 119.825 119.825 121.077 -1.252 RESID 13 (R): HA 3.914 3.914 4.064 -0.150 RESID 13 (R): CA 58.623 58.623 59.593 -0.970 RESID 13 (R): CB 31.719 31.719 30.359 1.360 RESID 13 (R): H 8.006 8.006 8.819 -0.813 RESID 14 (A): N 122.749 122.749 122.710 0.039 RESID 14 (A): HA 3.938 3.938 3.914 0.024 RESID 14 (A): CA 54.976 54.976 54.999 -0.023 RESID 14 (A): CB 19.446 19.446 18.716 0.730 RESID 14 (A): H 8.163 8.163 8.621 -0.458 RESID 15 (V): N 118.460 118.460 119.100 -0.640 RESID 15 (V): HA 3.219 3.219 3.686 -0.467 RESID 15 (V): CA 66.611 66.611 65.027 1.584 RESID 15 (V): CB 30.889 30.889 30.683 0.206 RESID 15 (V): H 8.718 8.718 8.357 0.361 RESID 16 (S): N 113.102 113.102 116.125 -3.023 RESID 16 (S): HA 4.144 4.144 4.092 0.052 RESID 16 (S): CA 60.888 60.888 61.926 -1.038 RESID 16 (S): CB 62.503 62.503 62.605 -0.103 RESID 16 (S): H 7.243 7.243 7.997 -0.754 RESID 17 (M): N 117.447 117.447 121.224 -3.777 RESID 17 (M): HA 3.875 3.875 4.118 -0.243 RESID 17 (M): CA 58.575 58.575 58.682 -0.107 RESID 17 (M): CB 33.489 33.489 32.695 0.794 RESID 17 (M): H 7.232 7.232 7.413 -0.181 RESID 18 (V): N 117.842 117.842 115.357 2.485 RESID 18 (V): HA 3.357 3.357 3.741 -0.384 RESID 18 (V): CA 66.065 66.065 65.675 0.390 RESID 18 (V): CB 31.686 31.686 31.307 0.379 RESID 18 (V): H 7.678 7.678 7.908 -0.230 RESID 19 (E): N 113.150 113.150 118.884 -5.734 RESID 19 (E): HA 3.618 3.618 4.007 -0.389 RESID 19 (E): CA 58.198 58.198 59.074 -0.876 RESID 19 (E): CB 29.786 29.786 29.883 -0.097 RESID 19 (E): H 8.378 8.378 8.336 0.042 RESID 20 (K): N 114.076 114.076 113.614 0.462 RESID 20 (K): HA 4.243 4.243 4.373 -0.130 RESID 20 (K): CA 55.725 55.725 54.845 0.880 RESID 20 (K): CB 33.032 33.032 32.735 0.297 RESID 20 (K): H 7.072 7.072 7.617 -0.545 RESID 21 (N): N 121.025 121.025 120.820 0.205 RESID 21 (N): HA 4.555 4.555 4.481 0.074 RESID 21 (N): CA 53.766 53.766 53.057 0.709 RESID 21 (N): CB 39.835 39.835 39.027 0.808 RESID 21 (N): H 7.230 7.230 7.677 -0.447 RESID 22 (K): N 128.112 128.112 127.552 0.560 RESID 22 (K): HA 3.698 3.698 3.922 -0.224 RESID 22 (K): CA 59.519 59.519 59.502 0.017 RESID 22 (K): CB 32.140 32.140 31.557 0.583 RESID 22 (K): H 8.846 8.846 8.750 0.096 RESID 23 (D): N 120.250 120.250 120.686 -0.436 RESID 23 (D): HA 4.297 4.297 4.399 -0.102 RESID 23 (D): CA 56.787 56.787 57.111 -0.324 RESID 23 (D): CB 39.444 39.444 39.994 -0.550 RESID 23 (D): H 7.731 7.731 8.493 -0.762 RESID 24 (I): N 121.988 121.988 120.828 1.160 RESID 24 (I): HA 3.219 3.219 3.308 -0.089 RESID 24 (I): CA 63.375 63.375 65.351 -1.976 RESID 24 (I): CB 35.424 35.424 37.639 -2.215 RESID 24 (I): H 8.431 8.431 7.342 1.089 RESID 25 (R): N 118.181 118.181 120.152 -1.971 RESID 25 (R): HA 3.810 3.810 3.836 -0.026 RESID 25 (R): CA 60.546 60.546 60.609 -0.063 RESID 25 (R): CB 30.205 30.205 29.910 0.295 RESID 25 (R): H 8.206 8.206 8.850 -0.644 RESID 26 (S): N 112.549 112.549 115.978 -3.429 RESID 26 (S): HA 4.373 4.373 4.140 0.233 RESID 26 (S): CA 61.040 61.040 62.397 -1.357 RESID 26 (S): CB 62.096 62.096 62.844 -0.748 RESID 26 (S): H 7.518 7.518 8.277 -0.759 RESID 27 (L): N 125.275 125.275 121.519 3.756 RESID 27 (L): HA 4.013 4.013 4.048 -0.035 RESID 27 (L): CA 57.652 57.652 57.398 0.254 RESID 27 (L): CB 42.548 42.548 41.988 0.560 RESID 27 (L): H 8.050 8.050 7.725 0.325 RESID 28 (L): N 114.725 114.725 113.528 1.197 RESID 28 (L): HA 3.863 3.863 4.209 -0.346 RESID 28 (L): CA 54.299 54.299 55.007 -0.708 RESID 28 (L): CB 42.874 42.874 41.828 1.046 RESID 28 (L): H 8.010 8.010 8.438 -0.428 RESID 29 (Q): N 116.444 116.444 114.074 2.370 RESID 29 (Q): HA 3.854 3.854 3.953 -0.099 RESID 29 (Q): CA 55.652 55.652 56.368 -0.716 RESID 29 (Q): CB 25.300 25.300 25.222 0.078 RESID 29 (Q): H 7.972 7.972 7.859 0.113 RESID 30 (C): N 116.363 116.363 119.679 -3.316 RESID 30 (C): HA 4.133 4.133 4.062 0.071 RESID 30 (C): CA 61.559 61.559 60.481 1.078 RESID 30 (C): CB 27.701 27.701 25.525 2.176 RESID 30 (C): H 7.847 7.847 8.778 -0.931 RESID 31 (D): N 125.091 125.091 123.581 1.510 RESID 31 (D): HA 4.598 4.598 4.445 0.153 RESID 31 (D): CA 52.428 52.428 56.587 -4.159 RESID 31 (D): CB 39.156 39.156 41.613 -2.457 RESID 31 (D): H 9.918 9.918 8.723 1.195 RESID 32 (D): N 124.593 124.593 117.376 7.217 RESID 32 (D): HA 5.131 5.131 4.425 0.706 RESID 32 (D): CA 52.190 52.190 55.446 -3.256 RESID 32 (D): CB 41.542 41.542 38.991 2.551 RESID 32 (D): H 7.532 7.532 8.593 -1.061 RESID 33 (G): N 109.888 109.888 105.581 4.307 RESID 33 (G): CA 44.840 44.840 45.834 -0.994 RESID 33 (G): H 7.912 7.912 8.169 -0.257 RESID 34 (I): HA 3.978 3.978 3.990 -0.012 RESID 34 (I): CA 63.210 63.210 63.274 -0.064 RESID 34 (I): CB 38.027 38.027 38.688 -0.661 RESID 35 (T): N 109.823 109.823 113.260 -3.437 RESID 35 (T): HA 4.291 4.291 4.353 -0.062 RESID 35 (T): CA 61.511 61.511 61.610 -0.099 RESID 35 (T): CB 68.374 68.374 69.058 -0.684 RESID 35 (T): H 7.995 7.995 7.906 0.089 RESID 36 (G): N 109.916 109.916 110.163 -0.247 RESID 36 (G): CA 44.282 44.282 44.907 -0.625 RESID 36 (G): H 7.564 7.564 7.616 -0.052 RESID 37 (K): N 119.833 119.833 123.641 -3.808 RESID 37 (K): HA 4.442 4.442 4.757 -0.315 RESID 37 (K): CA 54.520 54.520 55.282 -0.762 RESID 37 (K): CB 33.208 33.208 33.291 -0.083 RESID 37 (K): H 8.236 8.236 8.227 0.009 RESID 38 (E): N 125.697 125.697 124.490 1.207 RESID 38 (E): HA 3.907 3.907 4.492 -0.585 RESID 38 (E): CA 56.731 56.731 55.884 0.847 RESID 38 (E): CB 29.779 29.779 31.879 -2.100 RESID 38 (E): H 8.175 8.175 8.301 -0.126 RESID 39 (R): N 128.738 128.738 122.557 6.181 RESID 39 (R): HA 4.260 4.260 4.416 -0.156 RESID 39 (R): CA 55.343 55.343 55.710 -0.367 RESID 39 (R): CB 29.529 29.529 30.066 -0.537 RESID 39 (R): H 8.920 8.920 8.555 0.365 RESID 40 (L): N 127.659 127.659 125.634 2.025 RESID 40 (L): HA 4.488 4.488 4.536 -0.048 RESID 40 (L): CA 53.848 53.848 54.784 -0.936 RESID 40 (L): CB 42.333 42.333 43.102 -0.769 RESID 40 (L): H 8.670 8.670 8.488 0.182 RESID 41 (K): N 121.136 121.136 122.290 -1.154 RESID 41 (K): HA 4.647 4.647 4.724 -0.077 RESID 41 (K): CA 55.062 55.062 55.027 0.035 RESID 41 (K): CB 35.064 35.064 36.399 -1.335 RESID 41 (K): H 8.273 8.273 8.178 0.095 RESID 42 (A): N 123.758 123.758 125.684 -1.926 RESID 42 (A): HA 5.605 5.605 5.264 0.341 RESID 42 (A): CA 50.529 50.529 51.128 -0.599 RESID 42 (A): CB 22.577 22.577 21.984 0.593 RESID 42 (A): H 8.488 8.488 8.538 -0.050 RESID 43 (Y): N 116.716 116.716 119.661 -2.945 RESID 43 (Y): HA 4.758 4.758 4.712 0.046 RESID 43 (Y): CA 55.975 55.975 56.128 -0.153 RESID 43 (Y): CB 38.409 38.409 39.218 -0.809 RESID 43 (Y): H 8.123 8.123 9.133 -1.010 RESID 44 (G): N 106.591 106.591 106.431 0.160 RESID 44 (G): CA 45.172 45.172 44.920 0.252 RESID 44 (G): H 8.663 8.663 8.575 0.088 RESID 45 (E): N 118.850 118.850 120.633 -1.783 RESID 45 (E): HA 4.310 4.310 3.939 0.371 RESID 45 (E): CA 56.286 56.286 57.976 -1.690 RESID 45 (E): CB 31.304 31.304 28.662 2.642 RESID 45 (E): H 8.287 8.287 8.872 -0.585 RESID 46 (L): N 124.692 124.692 125.631 -0.939 RESID 46 (L): HA 4.361 4.361 4.135 0.226 RESID 46 (L): CA 54.967 54.967 57.586 -2.619 RESID 46 (L): CB 41.980 41.980 42.387 -0.407 RESID 46 (L): H 9.010 9.010 7.690 1.320 RESID 47 (I): N 123.302 123.302 112.011 11.291 RESID 47 (I): HA 4.272 4.272 3.852 0.420 RESID 47 (I): CA 60.399 60.399 63.334 -2.936 RESID 47 (I): CB 38.676 38.676 37.812 0.863 RESID 47 (I): H 8.407 8.407 7.806 0.601 RESID 48 (T): N 117.749 117.749 116.187 1.562 RESID 48 (T): HA 4.330 4.330 3.932 0.398 RESID 48 (T): CA 61.234 61.234 65.380 -4.146 RESID 48 (T): CB 69.327 69.327 68.266 1.060 RESID 48 (T): H 8.183 8.183 7.768 0.415 RESID 49 (N): N 120.102 120.102 119.089 1.013 RESID 49 (N): HA 4.585 4.585 4.436 0.149 RESID 49 (N): CA 53.193 53.193 54.016 -0.823 RESID 49 (N): CB 38.261 38.261 38.214 0.047 RESID 49 (N): H 8.418 8.418 7.715 0.704 RESID 50 (D): N 119.783 119.783 120.502 -0.719 RESID 50 (D): HA 4.454 4.454 4.312 0.142 RESID 50 (D): CA 53.950 53.950 56.851 -2.901 RESID 50 (D): CB 41.231 41.231 41.265 -0.034 RESID 50 (D): H 8.096 8.096 7.497 0.599 RESID 51 (K): N 120.547 120.547 117.238 3.309 RESID 51 (K): HA 4.017 4.017 4.124 -0.107 RESID 51 (K): CA 56.633 56.633 56.365 0.268 RESID 51 (K): CB 32.052 32.052 32.904 -0.853 RESID 51 (K): H 8.173 8.173 7.488 0.685 RESID 52 (W): N 120.062 120.062 118.362 1.700 RESID 52 (W): HA 4.617 4.617 4.857 -0.240 RESID 52 (W): CA 57.045 57.045 56.629 0.416 RESID 52 (W): CB 29.251 29.251 29.950 -0.699 RESID 52 (W): H 8.094 8.094 8.188 -0.094 RESID 53 (T): N 115.770 115.770 110.992 4.778 RESID 53 (T): HA 4.262 4.262 4.189 0.073 RESID 53 (T): CA 61.625 61.625 63.600 -1.975 RESID 53 (T): CB 69.153 69.153 68.662 0.491 RESID 53 (T): H 7.789 7.789 8.001 -0.212 RESID 54 (R): N 122.136 122.136 120.285 1.851 RESID 54 (R): HA 4.133 4.133 3.997 0.136 RESID 54 (R): CA 56.038 56.038 57.249 -1.211 RESID 54 (R): CB 30.441 30.441 27.765 2.676 RESID 54 (R): H 8.191 8.191 8.296 -0.105 RESID 55 (N): N 117.842 117.842 118.279 -0.437 RESID 55 (N): HA 4.713 4.713 4.427 0.286 RESID 55 (N): CA 52.873 52.873 55.932 -3.059 RESID 55 (N): CB 38.769 38.769 38.675 0.094 RESID 55 (N): H 8.205 8.205 8.636 -0.431 RESID 56 (R): N 121.615 121.615 119.735 1.880 RESID 56 (R): HA 4.542 4.542 4.899 -0.356 RESID 56 (R): CA 53.765 53.765 52.903 0.862 RESID 56 (R): CB 30.009 30.009 31.125 -1.116 RESID 56 (R): H 8.246 8.246 8.407 -0.161 RESID 57 (P): HA 4.273 4.273 4.717 -0.444 RESID 57 (P): CA 62.424 62.424 61.109 1.315 RESID 57 (P): CB 31.987 31.987 32.894 -0.907 RESID 58 (I): N 122.700 122.700 119.583 3.117 RESID 58 (I): HA 4.089 4.089 3.978 0.111 RESID 58 (I): CA 60.655 60.655 62.736 -2.082 RESID 58 (I): CB 37.111 37.111 36.782 0.329 RESID 58 (I): H 8.098 8.098 8.152 -0.054 RESID 59 (V): N 124.097 124.097 122.051 2.046 RESID 59 (V): HA 4.549 4.549 4.691 -0.142 RESID 59 (V): CA 59.613 59.613 60.741 -1.128 RESID 59 (V): CB 34.980 34.980 33.830 1.150 RESID 59 (V): H 8.167 8.167 8.257 -0.090 RESID 60 (S): N 119.752 119.752 123.582 -3.830 RESID 60 (S): HA 5.136 5.136 4.914 0.222 RESID 60 (S): CA 56.467 56.467 58.829 -2.362 RESID 60 (S): CB 64.890 64.890 63.927 0.963 RESID 60 (S): H 8.592 8.592 9.171 -0.579 RESID 61 (T): N 117.559 117.559 117.349 0.210 RESID 61 (T): HA 4.576 4.576 4.434 0.142 RESID 61 (T): CA 61.348 61.348 61.476 -0.128 RESID 61 (T): CB 70.276 70.276 69.613 0.663 RESID 61 (T): H 9.214 9.214 8.707 0.507 RESID 62 (K): N 123.743 123.743 126.850 -3.107 RESID 62 (K): HA 5.507 5.507 4.374 1.133 RESID 62 (K): CA 54.843 54.843 56.342 -1.499 RESID 62 (K): CB 35.211 35.211 32.813 2.398 RESID 62 (K): H 8.687 8.687 8.532 0.155 RESID 63 (K): N 121.218 121.218 123.207 -1.989 RESID 63 (K): HA 4.595 4.595 4.606 -0.011 RESID 63 (K): CA 54.760 54.760 55.273 -0.513 RESID 63 (K): CB 36.712 36.712 36.232 0.480 RESID 63 (K): H 8.797 8.797 8.668 0.129 RESID 64 (L): N 124.605 124.605 125.861 -1.256 RESID 64 (L): HA 4.920 4.920 4.946 -0.026 RESID 64 (L): CA 53.797 53.797 53.151 0.646 RESID 64 (L): CB 43.553 43.553 40.887 2.666 RESID 64 (L): H 8.604 8.604 8.765 -0.161 RESID 65 (D): N 122.577 122.577 125.365 -2.788 RESID 65 (D): HA 4.664 4.664 4.810 -0.146 RESID 65 (D): CA 51.824 51.824 53.826 -2.002 RESID 65 (D): CB 41.277 41.277 43.034 -1.757 RESID 65 (D): H 8.455 8.455 7.932 0.523 RESID 66 (K): N 117.718 117.718 120.141 -2.423 RESID 66 (K): HA 4.052 4.052 3.930 0.122 RESID 66 (K): CA 58.116 58.116 59.093 -0.977 RESID 66 (K): CB 31.677 31.677 31.909 -0.232 RESID 66 (K): H 8.339 8.339 8.702 -0.363 RESID 67 (E): N 118.253 118.253 118.933 -0.680 RESID 67 (E): HA 4.323 4.323 4.189 0.134 RESID 67 (E): CA 56.018 56.018 57.175 -1.157 RESID 67 (E): CB 29.587 29.587 29.784 -0.197 RESID 67 (E): H 8.096 8.096 8.124 -0.028 RESID 68 (G): N 107.960 107.960 106.423 1.537 RESID 68 (G): CA 45.213 45.213 45.407 -0.194 RESID 68 (G): H 8.168 8.168 8.648 -0.480 RESID 69 (R): N 121.436 121.436 118.434 3.002 RESID 69 (R): HA 4.482 4.482 4.848 -0.366 RESID 69 (R): CA 54.229 54.229 53.045 1.184 RESID 69 (R): CB 30.399 30.399 32.653 -2.254 RESID 69 (R): H 8.590 8.590 7.492 1.098 RESID 70 (T): N 120.709 120.709 120.545 0.164 RESID 70 (T): HA 4.298 4.298 4.455 -0.157 RESID 70 (T): CA 64.365 64.365 63.377 0.988 RESID 70 (T): CB 68.832 68.832 68.339 0.493 RESID 70 (T): H 8.822 8.822 8.296 0.526 RESID 71 (H): N 127.496 127.496 128.194 -0.698 RESID 71 (H): HA 5.138 5.138 4.771 0.367 RESID 71 (H): CA 53.948 53.948 55.816 -1.868 RESID 71 (H): CB 31.791 31.791 31.586 0.205 RESID 71 (H): H 9.384 9.384 9.764 -0.380 RESID 72 (H): N 121.684 121.684 126.016 -4.332 RESID 72 (H): HA 5.094 5.094 4.905 0.189 RESID 72 (H): CA 54.390 54.390 55.265 -0.875 RESID 72 (H): CB 33.961 33.961 32.049 1.912 RESID 72 (H): H 9.076 9.076 9.327 -0.251 RESID 73 (Y): N 121.287 121.287 123.390 -2.103 RESID 73 (Y): HA 5.305 5.305 4.871 0.434 RESID 73 (Y): CA 56.017 56.017 57.206 -1.189 RESID 73 (Y): CB 39.479 39.479 39.138 0.341 RESID 73 (Y): H 9.305 9.305 9.173 0.132 RESID 74 (M): N 124.078 124.078 123.828 0.250 RESID 74 (M): HA 4.867 4.867 5.290 -0.423 RESID 74 (M): CA 54.701 54.701 54.453 0.248 RESID 74 (M): CB 38.007 38.007 36.712 1.295 RESID 74 (M): H 8.761 8.761 9.373 -0.612 RESID 75 (R): N 123.962 123.962 124.115 -0.153 RESID 75 (R): HA 5.471 5.471 5.634 -0.163 RESID 75 (R): CA 53.340 53.340 54.414 -1.075 RESID 75 (R): CB 34.441 34.441 33.492 0.949 RESID 75 (R): H 8.427 8.427 8.620 -0.193 RESID 76 (F): N 114.935 114.935 116.500 -1.565 RESID 76 (F): HA 4.621 4.621 5.086 -0.465 RESID 76 (F): CA 55.856 55.856 56.774 -0.918 RESID 76 (F): CB 39.167 39.167 41.321 -2.154 RESID 76 (F): H 8.296 8.296 8.786 -0.490 RESID 77 (H): N 117.830 117.830 119.451 -1.621 RESID 77 (H): HA 5.451 5.451 5.529 -0.078 RESID 77 (H): CA 54.767 54.767 55.801 -1.034 RESID 77 (H): CB 31.102 31.102 32.847 -1.745 RESID 77 (H): H 9.190 9.190 9.497 -0.307 RESID 78 (V): N 114.372 114.372 121.429 -7.057 RESID 78 (V): HA 5.110 5.110 5.056 0.054 RESID 78 (V): CA 59.653 59.653 59.102 0.551 RESID 78 (V): CB 35.073 35.073 35.712 -0.639 RESID 78 (V): H 7.860 7.860 9.324 -1.464 RESID 79 (E): N 126.076 126.076 127.097 -1.021 RESID 79 (E): HA 5.400 5.400 4.850 0.550 RESID 79 (E): CA 54.316 54.316 55.417 -1.101 RESID 79 (E): CB 34.060 34.060 31.884 2.176 RESID 79 (E): H 9.213 9.213 9.342 -0.129 RESID 80 (S): N 124.627 124.627 123.695 0.932 RESID 80 (S): HA 4.892 4.892 4.804 0.088 RESID 80 (S): CA 54.930 54.930 57.891 -2.961 RESID 80 (S): CB 67.503 67.503 63.765 3.738 RESID 80 (S): H 9.464 9.464 9.327 0.137 RESID 81 (K): N 119.240 119.240 118.856 0.384 RESID 81 (K): HA 4.000 4.000 4.300 -0.300 RESID 81 (K): CA 59.099 59.099 58.164 0.935 RESID 81 (K): CB 31.721 31.721 32.631 -0.910 RESID 81 (K): H 10.052 10.052 8.667 1.385 RESID 82 (K): N 114.688 114.688 114.453 0.235 RESID 82 (K): HA 4.365 4.365 4.450 -0.085 RESID 82 (K): CA 56.211 56.211 56.022 0.189 RESID 82 (K): CB 36.484 36.484 34.451 2.033 RESID 82 (K): H 7.782 7.782 7.751 0.031 RESID 83 (K): N 118.992 118.992 118.673 0.319 RESID 83 (K): HA 4.749 4.749 4.671 0.078 RESID 83 (K): CA 53.590 53.590 54.498 -0.908 RESID 83 (K): CB 39.218 39.218 36.208 3.010 RESID 83 (K): H 7.962 7.962 7.706 0.256 RESID 84 (I): N 118.513 118.513 120.335 -1.822 RESID 84 (I): HA 4.556 4.556 4.685 -0.129 RESID 84 (I): CA 60.643 60.643 60.528 0.115 RESID 84 (I): CB 39.946 39.946 39.011 0.935 RESID 84 (I): H 7.927 7.927 8.547 -0.620 RESID 85 (A): N 127.327 127.327 130.067 -2.740 RESID 85 (A): HA 5.048 5.048 5.109 -0.061 RESID 85 (A): CA 49.316 49.316 49.563 -0.247 RESID 85 (A): CB 24.205 24.205 22.983 1.222 RESID 85 (A): H 9.211 9.211 9.205 0.006 RESID 86 (L): N 122.978 122.978 121.926 1.052 RESID 86 (L): HA 4.554 4.554 4.654 -0.100 RESID 86 (L): CA 53.671 53.671 52.815 0.856 RESID 86 (L): CB 44.396 44.396 45.267 -0.871 RESID 86 (L): H 8.312 8.312 8.901 -0.589 RESID 87 (V): N 127.511 127.511 126.516 0.995 RESID 87 (V): HA 4.244 4.244 4.488 -0.244 RESID 87 (V): CA 60.226 60.226 60.090 0.137 RESID 87 (V): CB 31.609 31.609 32.644 -1.035 RESID 87 (V): H 9.017 9.017 8.964 0.053 RESID 88 (H): N 124.227 124.227 127.085 -2.858 RESID 88 (H): HA 4.687 4.687 4.936 -0.249 RESID 88 (H): CA 54.314 54.314 52.914 1.400 RESID 88 (H): CB 33.245 33.245 32.004 1.241 RESID 88 (H): H 8.104 8.104 8.867 -0.763 RESID 89 (L): N 121.992 121.992 128.231 -6.239 RESID 89 (L): HA 5.050 5.050 5.283 -0.233 RESID 89 (L): CA 52.983 52.983 53.634 -0.651 RESID 89 (L): CB 46.355 46.355 46.704 -0.349 RESID 89 (L): H 8.600 8.600 9.606 -1.006 RESID 90 (E): N 121.551 121.551 124.929 -3.378 RESID 90 (E): HA 5.253 5.253 5.578 -0.325 RESID 90 (E): CA 53.422 53.422 54.291 -0.869 RESID 90 (E): CB 33.238 33.238 33.557 -0.319 RESID 90 (E): H 8.816 8.816 9.480 -0.664 RESID 91 (A): N 128.266 128.266 125.739 2.527 RESID 91 (A): HA 5.385 5.385 5.324 0.061 RESID 91 (A): CA 49.164 49.164 50.358 -1.194 RESID 91 (A): CB 23.227 23.227 23.173 0.054 RESID 91 (A): H 9.287 9.287 8.675 0.612 RESID 92 (K): N 121.573 121.573 120.132 1.441 RESID 92 (K): HA 4.884 4.884 5.260 -0.376 RESID 92 (K): CA 54.365 54.365 53.996 0.369 RESID 92 (K): CB 36.427 36.427 34.805 1.622 RESID 92 (K): H 9.160 9.160 8.750 0.410 RESID 93 (E): N 127.022 127.022 127.082 -0.060 RESID 93 (E): HA 4.145 4.145 4.251 -0.106 RESID 93 (E): CA 56.227 56.227 56.588 -0.361 RESID 93 (E): CB 30.986 30.986 29.385 1.601 RESID 93 (E): H 8.525 8.525 9.297 -0.772 RESID 94 (S): N 120.676 120.676 120.945 -0.269 RESID 94 (S): HA 4.416 4.416 4.379 0.037 RESID 94 (S): CA 57.241 57.241 58.449 -1.208 RESID 94 (S): CB 63.634 63.634 64.086 -0.452 RESID 94 (S): H 8.877 8.877 8.069 0.808 RESID 95 (K): HA 4.212 4.212 4.046 0.166 RESID 95 (K): CA 56.036 56.036 58.442 -2.406 RESID 95 (K): CB 33.113 33.113 32.359 0.754 RESID 96 (Q): N 118.641 118.641 115.977 2.664 RESID 96 (Q): HA 4.140 4.140 4.334 -0.194 RESID 96 (Q): CA 56.338 56.338 56.254 0.084 RESID 96 (Q): CB 28.958 28.958 29.021 -0.063 RESID 96 (Q): H 8.335 8.335 8.189 0.146 RESID 97 (N): N 116.545 116.545 116.472 0.073 RESID 97 (N): HA 4.511 4.511 4.641 -0.130 RESID 97 (N): CA 53.163 53.163 52.860 0.303 RESID 97 (N): CB 38.370 38.370 39.134 -0.764 RESID 97 (N): H 8.199 8.199 7.765 0.434 RESID 98 (Y): N 119.134 119.134 122.070 -2.936 RESID 98 (Y): HA 4.482 4.482 4.298 0.184 RESID 98 (Y): CA 57.458 57.458 60.132 -2.674 RESID 98 (Y): CB 38.539 38.539 38.810 -0.271 RESID 98 (Y): H 7.918 7.918 8.673 -0.755 RESID 99 (Q): N 119.975 119.975 116.281 3.694 RESID 99 (Q): HA 4.440 4.440 4.638 -0.198 RESID 99 (Q): CA 53.092 53.092 53.310 -0.218 RESID 99 (Q): CB 27.891 27.891 29.606 -1.715 RESID 99 (Q): H 7.992 7.992 7.912 0.080 RESID 100 (P): HA 4.294 4.294 4.315 -0.021 RESID 100 (P): CA 62.415 62.415 62.039 0.376 RESID 100 (P): CB 32.538 32.538 32.101 0.437 RESID 101 (D): N 120.964 120.964 121.426 -0.462 RESID 101 (D): HA 4.654 4.654 4.516 0.138 RESID 101 (D): CA 52.845 52.845 54.230 -1.385 RESID 101 (D): CB 42.316 42.316 41.825 0.491 RESID 101 (D): H 8.225 8.225 8.429 -0.204 RESID 102 (F): N 122.913 122.913 121.513 1.400 RESID 102 (F): HA 4.642 4.642 4.626 0.016 RESID 102 (F): CA 57.341 57.341 58.314 -0.973 RESID 102 (F): CB 38.576 38.576 37.723 0.853 RESID 102 (F): H 9.014 9.014 8.610 0.404 RESID 103 (I): N 117.131 117.131 124.392 -7.261 RESID 103 (I): HA 4.464 4.464 3.816 0.648 RESID 103 (I): CA 60.346 60.346 64.003 -3.657 RESID 103 (I): CB 39.243 39.243 38.560 0.682 RESID 103 (I): H 8.765 8.765 7.897 0.868 RESID 104 (N): N 117.264 117.264 115.401 1.863 RESID 104 (N): HA 4.913 4.913 5.014 -0.101 RESID 104 (N): CA 52.710 52.710 52.698 0.012 RESID 104 (N): CB 41.361 41.361 42.187 -0.826 RESID 104 (N): H 7.441 7.441 8.128 -0.687 RESID 105 (M): N 125.685 125.685 123.268 2.417 RESID 105 (M): HA 5.484 5.484 5.570 -0.086 RESID 105 (M): CA 56.071 56.071 55.027 1.044 RESID 105 (M): CB 34.514 34.514 35.450 -0.936 RESID 105 (M): H 9.244 9.244 8.405 0.839 RESID 106 (Y): N 125.856 125.856 121.143 4.713 RESID 106 (Y): HA 5.438 5.438 5.434 0.004 RESID 106 (Y): CA 54.552 54.552 55.258 -0.706 RESID 106 (Y): CB 40.104 40.104 41.006 -0.902 RESID 106 (Y): H 8.893 8.893 9.010 -0.117 RESID 107 (V): N 117.033 117.033 120.423 -3.390 RESID 107 (V): HA 4.957 4.957 4.739 0.218 RESID 107 (V): CA 60.008 60.008 61.164 -1.156 RESID 107 (V): CB 35.319 35.319 34.265 1.054 RESID 107 (V): H 9.041 9.041 9.440 -0.399 RESID 108 (D): N 129.995 129.995 129.381 0.614 RESID 108 (D): HA 5.240 5.240 5.002 0.238 RESID 108 (D): CA 52.975 52.975 52.576 0.399 RESID 108 (D): CB 42.245 42.245 42.451 -0.206 RESID 108 (D): H 9.382 9.382 9.389 -0.007 RESID 109 (V): N 129.641 129.641 126.821 2.820 RESID 109 (V): HA 4.464 4.464 4.365 0.099 RESID 109 (V): CA 58.694 58.694 58.714 -0.020 RESID 109 (V): CB 33.061 33.061 34.083 -1.022 RESID 109 (V): H 9.181 9.181 8.143 1.038 RESID 110 (P): HA 4.288 4.288 4.383 -0.095 RESID 110 (P): CA 64.107 64.107 63.737 0.370 RESID 110 (P): CB 31.557 31.557 32.156 -0.599 RESID 111 (G): N 112.873 112.873 112.619 0.254 RESID 111 (G): CA 44.872 44.872 46.076 -1.204 RESID 111 (G): H 8.839 8.839 8.793 0.046 RESID 112 (E): N 118.157 118.157 120.514 -2.357 RESID 112 (E): HA 4.858 4.858 4.580 0.278 RESID 112 (E): CA 52.732 52.732 54.660 -1.928 RESID 112 (E): CB 31.513 31.513 30.820 0.694 RESID 112 (E): H 8.136 8.136 7.942 0.194 RESID 113 (K): N 121.944 121.944 121.412 0.532 RESID 113 (K): HA 4.208 4.208 4.415 -0.207 RESID 113 (K): CA 55.810 55.810 54.816 0.994 RESID 113 (K): CB 32.157 32.157 32.611 -0.454 RESID 113 (K): H 8.847 8.847 8.430 0.417 RESID 114 (R): N 126.520 126.520 122.001 4.519 RESID 114 (R): HA 4.064 4.064 4.511 -0.447 RESID 114 (R): CA 57.914 57.914 56.463 1.451 RESID 114 (R): CB 30.627 30.627 29.953 0.674 RESID 114 (R): H 8.539 8.539 8.539 -0.000 RESID 115 (Y): N 128.478 128.478 126.919 1.559 RESID 115 (Y): HA 4.671 4.671 4.747 -0.076 RESID 115 (Y): CA 56.519 56.519 56.599 -0.080 RESID 115 (Y): CB 40.193 40.193 41.213 -1.020 RESID 115 (Y): H 8.333 8.333 9.316 -0.983 RESID 116 (Y): N 127.101 127.101 128.250 -1.149 RESID 116 (Y): HA 4.553 4.553 4.619 -0.066 RESID 116 (Y): CA 58.502 58.502 58.413 0.089 RESID 116 (Y): CB 38.842 38.842 37.685 1.157 RESID 116 (Y): H 8.740 8.740 8.571 0.169 RESID 117 (L): N 125.574 125.574 124.838 0.736 RESID 117 (L): HA 4.394 4.394 4.306 0.088 RESID 117 (L): CA 57.384 57.384 56.714 0.670 RESID 117 (L): CB 43.272 43.272 42.952 0.320 RESID 117 (L): H 8.427 8.427 8.361 0.066 RESID 118 (I): N 118.478 118.478 119.067 -0.589 RESID 118 (I): HA 4.199 4.199 4.281 -0.082 RESID 118 (I): CA 60.074 60.074 60.374 -0.300 RESID 118 (I): CB 40.895 40.895 39.998 0.897 RESID 118 (I): H 7.983 7.983 8.372 -0.389 RESID 119 (K): N 127.589 127.589 128.856 -1.267 RESID 119 (K): HA 4.778 4.778 4.710 0.068 RESID 119 (K): CA 53.232 53.232 52.500 0.732 RESID 119 (K): CB 32.581 32.581 31.103 1.478 RESID 119 (K): H 8.550 8.550 8.615 -0.065 RESID 120 (P): HA 4.534 4.534 4.694 -0.160 RESID 120 (P): CA 62.395 62.395 62.157 0.237 RESID 120 (P): CB 32.059 32.059 32.572 -0.513 RESID 121 (K): N 122.191 122.191 123.502 -1.311 RESID 121 (K): HA 4.136 4.136 4.176 -0.040 RESID 121 (K): CA 55.840 55.840 55.740 0.100 RESID 121 (K): CB 33.162 33.162 29.669 3.493 RESID 121 (K): H 8.406 8.406 8.739 -0.333 RESID 122 (L): N 122.972 122.972 123.710 -0.738 RESID 122 (L): HA 4.219 4.219 4.425 -0.206 RESID 122 (L): CA 54.494 54.494 54.864 -0.370 RESID 122 (L): CB 41.990 41.990 40.605 1.385 RESID 122 (L): H 8.158 8.158 8.807 -0.649 RESID 123 (H): N 121.608 121.608 121.249 0.359 RESID 123 (H): HA 4.776 4.776 4.840 -0.064 RESID 123 (H): CA 53.651 53.651 54.167 -0.516 RESID 123 (H): CB 30.145 30.145 32.157 -2.013 RESID 123 (H): H 8.172 8.172 7.947 0.225 RESID 124 (P): HA 4.085 4.085 4.531 -0.446 RESID 124 (P): CA 62.119 62.119 62.716 -0.597 RESID 124 (P): CB 33.900 33.900 32.843 1.057 RESID 125 (V): N 120.758 120.758 118.216 2.542 RESID 125 (V): HA 4.085 4.085 3.849 0.236 RESID 125 (V): CA 61.791 61.791 64.429 -2.638 RESID 125 (V): CB 32.635 32.635 31.750 0.885 RESID 125 (V): H 8.361 8.361 8.239 0.122 RESID 126 (S): N 119.450 119.450 115.869 3.581 RESID 126 (S): HA 4.417 4.417 4.542 -0.125 RESID 126 (S): CA 57.522 57.522 58.471 -0.949 RESID 126 (S): CB 63.634 63.634 63.637 -0.003 RESID 126 (S): H 8.323 8.323 7.991 0.332 N HA C CA CB H RESID 3 (M): -1.738 0.138 ----- 1.669 3.641 -0.204 RESID 4 (G): -3.228 ----- ----- -0.478 ----- -0.255 RESID 5 (S): ----- 0.359 ----- -1.705 2.071 ----- RESID 6 (G): ----- ----- ----- -1.459 ----- ----- RESID 7 (D): 2.243 -0.225 ----- -1.277 -0.425 -0.354 RESID 8 (T): 0.312 -0.149 ----- -1.162 -0.394 -0.165 RESID 9 (Q): -1.227 -0.062 ----- -0.843 -0.540 -0.963 RESID 10 (L): 0.336 -0.225 ----- -0.471 0.355 -1.287 RESID 11 (F): -3.297 -0.016 ----- -1.647 -0.138 -1.362 RESID 12 (N): -1.122 -0.290 ----- -1.073 -0.700 -0.206 RESID 13 (R): -1.252 -0.150 ----- -0.970 1.360 -0.813 RESID 14 (A): 0.039 0.024 ----- -0.023 0.730 -0.458 RESID 15 (V): -0.640 -0.467 ----- 1.584 0.206 0.361 RESID 16 (S): -3.023 0.052 ----- -1.038 -0.103 -0.754 RESID 17 (M): -3.777 -0.243 ----- -0.107 0.794 -0.181 RESID 18 (V): 2.485 -0.384 ----- 0.390 0.379 -0.230 RESID 19 (E): -5.734 -0.389 ----- -0.876 -0.097 0.042 RESID 20 (K): 0.462 -0.130 ----- 0.880 0.297 -0.545 RESID 21 (N): 0.205 0.074 ----- 0.709 0.808 -0.447 RESID 22 (K): 0.560 -0.224 ----- 0.017 0.583 0.096 RESID 23 (D): -0.436 -0.102 ----- -0.324 -0.550 -0.762 RESID 24 (I): 1.160 -0.089 ----- -1.976 -2.215 1.089 RESID 25 (R): -1.971 -0.026 ----- -0.063 0.295 -0.644 RESID 26 (S): -3.429 0.233 ----- -1.357 -0.748 -0.759 RESID 27 (L): 3.756 -0.035 ----- 0.254 0.560 0.325 RESID 28 (L): 1.197 -0.346 ----- -0.708 1.046 -0.428 RESID 29 (Q): 2.370 -0.099 ----- -0.716 0.078 0.113 RESID 30 (C): -3.316 0.071 ----- 1.078 2.176 -0.931 RESID 31 (D): 1.510 0.153 ----- -4.159 -2.457 1.195 RESID 32 (D): 7.217 0.706 ----- -3.256 2.551 -1.061 RESID 33 (G): 4.307 ----- ----- -0.994 ----- -0.257 RESID 34 (I): ----- -0.012 ----- -0.064 -0.661 ----- RESID 35 (T): -3.437 -0.062 ----- -0.099 -0.684 0.089 RESID 36 (G): -0.247 ----- ----- -0.625 ----- -0.052 RESID 37 (K): -3.808 -0.315 ----- -0.762 -0.083 0.009 RESID 38 (E): 1.207 -0.585 ----- 0.847 -2.100 -0.126 RESID 39 (R): 6.181 -0.156 ----- -0.367 -0.537 0.365 RESID 40 (L): 2.025 -0.048 ----- -0.936 -0.769 0.182 RESID 41 (K): -1.154 -0.077 ----- 0.035 -1.335 0.095 RESID 42 (A): -1.926 0.341 ----- -0.599 0.593 -0.050 RESID 43 (Y): -2.945 0.046 ----- -0.153 -0.809 -1.010 RESID 44 (G): 0.160 ----- ----- 0.252 ----- 0.088 RESID 45 (E): -1.783 0.371 ----- -1.690 2.642 -0.585 RESID 46 (L): -0.939 0.226 ----- -2.619 -0.407 1.320 RESID 47 (I): 11.291 0.420 ----- -2.936 0.863 0.601 RESID 48 (T): 1.562 0.398 ----- -4.146 1.060 0.415 RESID 49 (N): 1.013 0.149 ----- -0.823 0.047 0.704 RESID 50 (D): -0.719 0.142 ----- -2.901 -0.034 0.599 RESID 51 (K): 3.309 -0.107 ----- 0.268 -0.853 0.685 RESID 52 (W): 1.700 -0.240 ----- 0.416 -0.699 -0.094 RESID 53 (T): 4.778 0.073 ----- -1.975 0.491 -0.212 RESID 54 (R): 1.851 0.136 ----- -1.211 2.676 -0.105 RESID 55 (N): -0.437 0.286 ----- -3.059 0.094 -0.431 RESID 56 (R): 1.880 -0.356 ----- 0.862 -1.116 -0.161 RESID 57 (P): ----- -0.444 ----- 1.315 -0.907 ----- RESID 58 (I): 3.117 0.111 ----- -2.082 0.329 -0.054 RESID 59 (V): 2.046 -0.142 ----- -1.128 1.150 -0.090 RESID 60 (S): -3.830 0.222 ----- -2.362 0.963 -0.579 RESID 61 (T): 0.210 0.142 ----- -0.128 0.663 0.507 RESID 62 (K): -3.107 1.133 ----- -1.499 2.398 0.155 RESID 63 (K): -1.989 -0.011 ----- -0.513 0.480 0.129 RESID 64 (L): -1.256 -0.026 ----- 0.646 2.666 -0.161 RESID 65 (D): -2.788 -0.146 ----- -2.002 -1.757 0.523 RESID 66 (K): -2.423 0.122 ----- -0.977 -0.232 -0.363 RESID 67 (E): -0.680 0.134 ----- -1.157 -0.197 -0.028 RESID 68 (G): 1.537 ----- ----- -0.194 ----- -0.480 RESID 69 (R): 3.002 -0.366 ----- 1.184 -2.254 1.098 RESID 70 (T): 0.164 -0.157 ----- 0.988 0.493 0.526 RESID 71 (H): -0.698 0.367 ----- -1.868 0.205 -0.380 RESID 72 (H): -4.332 0.189 ----- -0.875 1.912 -0.251 RESID 73 (Y): -2.103 0.434 ----- -1.189 0.341 0.132 RESID 74 (M): 0.250 -0.423 ----- 0.248 1.295 -0.612 RESID 75 (R): -0.153 -0.163 ----- -1.075 0.949 -0.193 RESID 76 (F): -1.565 -0.465 ----- -0.918 -2.154 -0.490 RESID 77 (H): -1.621 -0.078 ----- -1.034 -1.745 -0.307 RESID 78 (V): -7.057 0.054 ----- 0.551 -0.639 -1.464 RESID 79 (E): -1.021 0.550 ----- -1.101 2.176 -0.129 RESID 80 (S): 0.932 0.088 ----- -2.961 3.738 0.137 RESID 81 (K): 0.384 -0.300 ----- 0.935 -0.910 1.385 RESID 82 (K): 0.235 -0.085 ----- 0.189 2.033 0.031 RESID 83 (K): 0.319 0.078 ----- -0.908 3.010 0.256 RESID 84 (I): -1.822 -0.129 ----- 0.115 0.935 -0.620 RESID 85 (A): -2.740 -0.061 ----- -0.247 1.222 0.006 RESID 86 (L): 1.052 -0.100 ----- 0.856 -0.871 -0.589 RESID 87 (V): 0.995 -0.244 ----- 0.137 -1.035 0.053 RESID 88 (H): -2.858 -0.249 ----- 1.400 1.241 -0.763 RESID 89 (L): -6.239 -0.233 ----- -0.651 -0.349 -1.006 RESID 90 (E): -3.378 -0.325 ----- -0.869 -0.319 -0.664 RESID 91 (A): 2.527 0.061 ----- -1.194 0.054 0.612 RESID 92 (K): 1.441 -0.376 ----- 0.369 1.622 0.410 RESID 93 (E): -0.060 -0.106 ----- -0.361 1.601 -0.772 RESID 94 (S): -0.269 0.037 ----- -1.208 -0.452 0.808 RESID 95 (K): ----- 0.166 ----- -2.406 0.754 ----- RESID 96 (Q): 2.664 -0.194 ----- 0.084 -0.063 0.146 RESID 97 (N): 0.073 -0.130 ----- 0.303 -0.764 0.434 RESID 98 (Y): -2.936 0.184 ----- -2.674 -0.271 -0.755 RESID 99 (Q): 3.694 -0.198 ----- -0.218 -1.715 0.080 RESID 100 (P): ----- -0.021 ----- 0.376 0.437 ----- RESID 101 (D): -0.462 0.138 ----- -1.385 0.491 -0.204 RESID 102 (F): 1.400 0.016 ----- -0.973 0.853 0.404 RESID 103 (I): -7.261 0.648 ----- -3.657 0.682 0.868 RESID 104 (N): 1.863 -0.101 ----- 0.012 -0.826 -0.687 RESID 105 (M): 2.417 -0.086 ----- 1.044 -0.936 0.839 RESID 106 (Y): 4.713 0.004 ----- -0.706 -0.902 -0.117 RESID 107 (V): -3.390 0.218 ----- -1.156 1.054 -0.399 RESID 108 (D): 0.614 0.238 ----- 0.399 -0.206 -0.007 RESID 109 (V): 2.820 0.099 ----- -0.020 -1.022 1.038 RESID 110 (P): ----- -0.095 ----- 0.370 -0.599 ----- RESID 111 (G): 0.254 ----- ----- -1.204 ----- 0.046 RESID 112 (E): -2.357 0.278 ----- -1.928 0.694 0.194 RESID 113 (K): 0.532 -0.207 ----- 0.994 -0.454 0.417 RESID 114 (R): 4.519 -0.447 ----- 1.451 0.674 -0.000 RESID 115 (Y): 1.559 -0.076 ----- -0.080 -1.020 -0.983 RESID 116 (Y): -1.149 -0.066 ----- 0.089 1.157 0.169 RESID 117 (L): 0.736 0.088 ----- 0.670 0.320 0.066 RESID 118 (I): -0.589 -0.082 ----- -0.300 0.897 -0.389 RESID 119 (K): -1.267 0.068 ----- 0.732 1.478 -0.065 RESID 120 (P): ----- -0.160 ----- 0.237 -0.513 ----- RESID 121 (K): -1.311 -0.040 ----- 0.100 3.493 -0.333 RESID 122 (L): -0.738 -0.206 ----- -0.370 1.385 -0.649 RESID 123 (H): 0.359 -0.064 ----- -0.516 -2.013 0.225 RESID 124 (P): ----- -0.446 ----- -0.597 1.057 ----- RESID 125 (V): 2.542 0.236 ----- -2.638 0.885 0.122 RESID 126 (S): 3.581 -0.125 ----- -0.949 -0.003 0.332 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 116 Average Difference: 0.091 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 132 Average Difference: -0.006 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 125 Average Difference: 0.614 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 118 Average Difference: -0.268 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 116 Average Difference: 0.090 +/- 0.566 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.452 -1.637 RESID 2 (A): HA 4.293 4.293 4.387 -0.094 RESID 2 (A): CA 52.085 52.085 52.017 0.069 RESID 2 (A): CB 19.067 19.067 17.814 1.253 RESID 2 (A): H 8.102 8.102 8.664 -0.562 RESID 3 (M): N 119.897 119.897 121.535 -1.638 RESID 3 (M): HA 4.401 4.401 4.266 0.135 RESID 3 (M): CA 55.339 55.339 53.434 1.905 RESID 3 (M): CB 32.938 32.938 29.217 3.721 RESID 3 (M): H 8.501 8.501 8.904 -0.403 RESID 4 (G): N 110.174 110.174 108.918 1.256 RESID 4 (G): CA 44.706 44.706 46.118 -1.412 RESID 4 (G): H 8.498 8.498 8.902 -0.404 RESID 5 (S): HA 4.368 4.368 4.487 -0.119 RESID 5 (S): CA 58.467 58.467 58.240 0.227 RESID 5 (S): CB 63.530 63.530 63.170 0.360 RESID 6 (G): CA 45.983 45.983 47.620 -1.637 RESID 7 (D): N 122.649 122.649 120.710 1.939 RESID 7 (D): HA 4.375 4.375 4.520 -0.145 RESID 7 (D): CA 56.523 56.523 57.379 -0.856 RESID 7 (D): CB 40.235 40.235 39.465 0.770 RESID 7 (D): H 8.457 8.457 8.152 0.305 RESID 8 (T): N 116.751 116.751 117.137 -0.386 RESID 8 (T): HA 3.853 3.853 4.102 -0.249 RESID 8 (T): CA 66.104 66.104 66.468 -0.364 RESID 8 (T): CB 68.047 68.047 68.103 -0.056 RESID 8 (T): H 8.128 8.128 8.120 0.008 RESID 9 (Q): N 120.186 120.186 121.332 -1.146 RESID 9 (Q): HA 4.038 4.038 4.069 -0.031 RESID 9 (Q): CA 58.699 58.699 59.430 -0.731 RESID 9 (Q): CB 28.100 28.100 28.509 -0.409 RESID 9 (Q): H 7.831 7.831 8.949 -1.118 RESID 10 (L): N 120.735 120.735 120.342 0.393 RESID 10 (L): HA 3.917 3.917 4.278 -0.361 RESID 10 (L): CA 58.126 58.126 58.555 -0.429 RESID 10 (L): CB 41.935 41.935 41.732 0.203 RESID 10 (L): H 7.670 7.670 9.081 -1.411 RESID 11 (F): N 117.802 117.802 121.263 -3.461 RESID 11 (F): HA 3.821 3.821 4.022 -0.201 RESID 11 (F): CA 60.224 60.224 61.486 -1.262 RESID 11 (F): CB 38.798 38.798 39.008 -0.209 RESID 11 (F): H 7.939 7.939 9.277 -1.338 RESID 12 (N): N 117.152 117.152 118.398 -1.246 RESID 12 (N): HA 3.868 3.868 4.165 -0.297 RESID 12 (N): CA 55.410 55.410 56.585 -1.175 RESID 12 (N): CB 37.188 37.188 37.792 -0.604 RESID 12 (N): H 8.562 8.562 9.025 -0.463 RESID 13 (R): N 119.825 119.825 120.785 -0.960 RESID 13 (R): HA 3.914 3.914 4.050 -0.136 RESID 13 (R): CA 58.623 58.623 59.595 -0.972 RESID 13 (R): CB 31.719 31.719 30.394 1.325 RESID 13 (R): H 8.006 8.006 8.644 -0.638 RESID 14 (A): N 122.749 122.749 122.480 0.269 RESID 14 (A): HA 3.938 3.938 3.835 0.103 RESID 14 (A): CA 54.976 54.976 54.664 0.312 RESID 14 (A): CB 19.446 19.446 18.731 0.715 RESID 14 (A): H 8.163 8.163 8.335 -0.172 RESID 15 (V): N 118.460 118.460 119.075 -0.615 RESID 15 (V): HA 3.219 3.219 3.637 -0.418 RESID 15 (V): CA 66.611 66.611 65.075 1.536 RESID 15 (V): CB 30.889 30.889 30.620 0.269 RESID 15 (V): H 8.718 8.718 8.334 0.384 RESID 16 (S): N 113.102 113.102 115.507 -2.405 RESID 16 (S): HA 4.144 4.144 4.084 0.060 RESID 16 (S): CA 60.888 60.888 61.946 -1.058 RESID 16 (S): CB 62.503 62.503 62.540 -0.037 RESID 16 (S): H 7.243 7.243 7.662 -0.419 RESID 17 (M): N 117.447 117.447 120.902 -3.455 RESID 17 (M): HA 3.875 3.875 4.117 -0.242 RESID 17 (M): CA 58.575 58.575 58.577 -0.002 RESID 17 (M): CB 33.489 33.489 32.632 0.857 RESID 17 (M): H 7.232 7.232 7.313 -0.081 RESID 18 (V): N 117.842 117.842 116.217 1.625 RESID 18 (V): HA 3.357 3.357 3.722 -0.365 RESID 18 (V): CA 66.065 66.065 65.678 0.387 RESID 18 (V): CB 31.686 31.686 31.128 0.558 RESID 18 (V): H 7.678 7.678 7.662 0.016 RESID 19 (E): N 113.150 113.150 118.567 -5.417 RESID 19 (E): HA 3.618 3.618 4.021 -0.403 RESID 19 (E): CA 58.198 58.198 58.956 -0.758 RESID 19 (E): CB 29.786 29.786 29.940 -0.154 RESID 19 (E): H 8.378 8.378 8.273 0.105 RESID 20 (K): N 114.076 114.076 114.239 -0.163 RESID 20 (K): HA 4.243 4.243 4.359 -0.116 RESID 20 (K): CA 55.725 55.725 54.827 0.898 RESID 20 (K): CB 33.032 33.032 32.624 0.408 RESID 20 (K): H 7.072 7.072 7.677 -0.605 RESID 21 (N): N 121.025 121.025 121.023 0.002 RESID 21 (N): HA 4.555 4.555 4.499 0.056 RESID 21 (N): CA 53.766 53.766 52.738 1.028 RESID 21 (N): CB 39.835 39.835 39.121 0.714 RESID 21 (N): H 7.230 7.230 7.812 -0.582 RESID 22 (K): N 128.112 128.112 127.536 0.576 RESID 22 (K): HA 3.698 3.698 3.886 -0.188 RESID 22 (K): CA 59.519 59.519 59.582 -0.063 RESID 22 (K): CB 32.140 32.140 31.477 0.662 RESID 22 (K): H 8.846 8.846 8.773 0.073 RESID 23 (D): N 120.250 120.250 120.453 -0.203 RESID 23 (D): HA 4.297 4.297 4.368 -0.071 RESID 23 (D): CA 56.787 56.787 57.302 -0.515 RESID 23 (D): CB 39.444 39.444 40.025 -0.581 RESID 23 (D): H 7.731 7.731 8.530 -0.799 RESID 24 (I): N 121.988 121.988 120.969 1.019 RESID 24 (I): HA 3.219 3.219 3.452 -0.233 RESID 24 (I): CA 63.375 63.375 65.383 -2.008 RESID 24 (I): CB 35.424 35.424 37.711 -2.287 RESID 24 (I): H 8.431 8.431 7.434 0.997 RESID 25 (R): N 118.181 118.181 120.399 -2.218 RESID 25 (R): HA 3.810 3.810 3.871 -0.061 RESID 25 (R): CA 60.546 60.546 60.495 0.051 RESID 25 (R): CB 30.205 30.205 29.912 0.293 RESID 25 (R): H 8.206 8.206 8.918 -0.712 RESID 26 (S): N 112.549 112.549 115.554 -3.005 RESID 26 (S): HA 4.373 4.373 4.170 0.203 RESID 26 (S): CA 61.040 61.040 62.277 -1.237 RESID 26 (S): CB 62.096 62.096 62.849 -0.753 RESID 26 (S): H 7.518 7.518 8.203 -0.685 RESID 27 (L): N 125.275 125.275 121.474 3.801 RESID 27 (L): HA 4.013 4.013 4.046 -0.033 RESID 27 (L): CA 57.652 57.652 57.686 -0.034 RESID 27 (L): CB 42.548 42.548 41.963 0.585 RESID 27 (L): H 8.050 8.050 7.838 0.212 RESID 28 (L): N 114.725 114.725 113.982 0.743 RESID 28 (L): HA 3.863 3.863 4.174 -0.311 RESID 28 (L): CA 54.299 54.299 55.743 -1.444 RESID 28 (L): CB 42.874 42.874 42.148 0.726 RESID 28 (L): H 8.010 8.010 8.479 -0.469 RESID 29 (Q): N 116.444 116.444 112.804 3.640 RESID 29 (Q): HA 3.854 3.854 3.963 -0.109 RESID 29 (Q): CA 55.652 55.652 56.411 -0.759 RESID 29 (Q): CB 25.300 25.300 25.296 0.004 RESID 29 (Q): H 7.972 7.972 8.034 -0.062 RESID 30 (C): N 116.363 116.363 121.466 -5.103 RESID 30 (C): HA 4.133 4.133 4.179 -0.046 RESID 30 (C): CA 61.559 61.559 60.549 1.010 RESID 30 (C): CB 27.701 27.701 26.186 1.515 RESID 30 (C): H 7.847 7.847 8.616 -0.769 RESID 31 (D): N 125.091 125.091 124.454 0.637 RESID 31 (D): HA 4.598 4.598 4.662 -0.064 RESID 31 (D): CA 52.428 52.428 52.587 -0.159 RESID 31 (D): CB 39.156 39.156 40.515 -1.359 RESID 31 (D): H 9.918 9.918 8.355 1.563 RESID 32 (D): N 124.593 124.593 120.969 3.624 RESID 32 (D): HA 5.131 5.131 4.232 0.899 RESID 32 (D): CA 52.190 52.190 56.310 -4.120 RESID 32 (D): CB 41.542 41.542 39.356 2.186 RESID 32 (D): H 7.532 7.532 8.210 -0.678 RESID 33 (G): N 109.888 109.888 112.470 -2.582 RESID 33 (G): CA 44.840 44.840 45.231 -0.391 RESID 33 (G): H 7.912 7.912 8.931 -1.019 RESID 34 (I): HA 3.978 3.978 3.990 -0.012 RESID 34 (I): CA 63.210 63.210 63.868 -0.659 RESID 34 (I): CB 38.027 38.027 38.617 -0.590 RESID 35 (T): N 109.823 109.823 112.087 -2.264 RESID 35 (T): HA 4.291 4.291 4.479 -0.188 RESID 35 (T): CA 61.511 61.511 60.636 0.875 RESID 35 (T): CB 68.374 68.374 69.003 -0.629 RESID 35 (T): H 7.995 7.995 8.096 -0.101 RESID 36 (G): N 109.916 109.916 109.243 0.673 RESID 36 (G): CA 44.282 44.282 44.713 -0.431 RESID 36 (G): H 7.564 7.564 7.490 0.074 RESID 37 (K): N 119.833 119.833 121.472 -1.639 RESID 37 (K): HA 4.442 4.442 4.743 -0.301 RESID 37 (K): CA 54.520 54.520 55.468 -0.948 RESID 37 (K): CB 33.208 33.208 34.178 -0.971 RESID 37 (K): H 8.236 8.236 8.368 -0.132 RESID 38 (E): N 125.697 125.697 124.629 1.068 RESID 38 (E): HA 3.907 3.907 4.457 -0.550 RESID 38 (E): CA 56.731 56.731 54.940 1.791 RESID 38 (E): CB 29.779 29.779 31.623 -1.844 RESID 38 (E): H 8.175 8.175 8.452 -0.277 RESID 39 (R): N 128.738 128.738 122.655 6.083 RESID 39 (R): HA 4.260 4.260 4.382 -0.122 RESID 39 (R): CA 55.343 55.343 55.236 0.106 RESID 39 (R): CB 29.529 29.529 30.062 -0.533 RESID 39 (R): H 8.920 8.920 8.546 0.374 RESID 40 (L): N 127.659 127.659 125.534 2.125 RESID 40 (L): HA 4.488 4.488 4.569 -0.081 RESID 40 (L): CA 53.848 53.848 55.010 -1.162 RESID 40 (L): CB 42.333 42.333 42.462 -0.129 RESID 40 (L): H 8.670 8.670 8.476 0.194 RESID 41 (K): N 121.136 121.136 124.250 -3.114 RESID 41 (K): HA 4.647 4.647 4.745 -0.098 RESID 41 (K): CA 55.062 55.062 55.131 -0.069 RESID 41 (K): CB 35.064 35.064 36.709 -1.645 RESID 41 (K): H 8.273 8.273 8.095 0.178 RESID 42 (A): N 123.758 123.758 124.589 -0.831 RESID 42 (A): HA 5.605 5.605 5.440 0.165 RESID 42 (A): CA 50.529 50.529 50.993 -0.464 RESID 42 (A): CB 22.577 22.577 22.131 0.446 RESID 42 (A): H 8.488 8.488 8.493 -0.005 RESID 43 (Y): N 116.716 116.716 119.460 -2.744 RESID 43 (Y): HA 4.758 4.758 4.808 -0.050 RESID 43 (Y): CA 55.975 55.975 55.792 0.183 RESID 43 (Y): CB 38.409 38.409 39.590 -1.181 RESID 43 (Y): H 8.123 8.123 9.072 -0.949 RESID 44 (G): N 106.591 106.591 106.889 -0.298 RESID 44 (G): CA 45.172 45.172 45.227 -0.055 RESID 44 (G): H 8.663 8.663 8.703 -0.040 RESID 45 (E): N 118.850 118.850 124.414 -5.564 RESID 45 (E): HA 4.310 4.310 4.338 -0.028 RESID 45 (E): CA 56.286 56.286 56.981 -0.695 RESID 45 (E): CB 31.304 31.304 29.778 1.526 RESID 45 (E): H 8.287 8.287 8.618 -0.331 RESID 46 (L): N 124.692 124.692 126.619 -1.927 RESID 46 (L): HA 4.361 4.361 3.914 0.447 RESID 46 (L): CA 54.967 54.967 57.617 -2.650 RESID 46 (L): CB 41.980 41.980 41.297 0.683 RESID 46 (L): H 9.010 9.010 9.134 -0.124 RESID 47 (I): N 123.302 123.302 114.792 8.510 RESID 47 (I): HA 4.272 4.272 4.019 0.253 RESID 47 (I): CA 60.399 60.399 60.781 -0.382 RESID 47 (I): CB 38.676 38.676 36.834 1.842 RESID 47 (I): H 8.407 8.407 7.848 0.559 RESID 48 (T): N 117.749 117.749 114.811 2.938 RESID 48 (T): HA 4.330 4.330 3.890 0.440 RESID 48 (T): CA 61.234 61.234 64.856 -3.622 RESID 48 (T): CB 69.327 69.327 68.695 0.632 RESID 48 (T): H 8.183 8.183 7.413 0.770 RESID 49 (N): N 120.102 120.102 116.756 3.346 RESID 49 (N): HA 4.585 4.585 4.669 -0.084 RESID 49 (N): CA 53.193 53.193 54.233 -1.040 RESID 49 (N): CB 38.261 38.261 39.790 -1.529 RESID 49 (N): H 8.418 8.418 8.410 0.008 RESID 50 (D): N 119.783 119.783 120.154 -0.371 RESID 50 (D): HA 4.454 4.454 4.540 -0.086 RESID 50 (D): CA 53.950 53.950 55.938 -1.988 RESID 50 (D): CB 41.231 41.231 40.726 0.505 RESID 50 (D): H 8.096 8.096 8.520 -0.424 RESID 51 (K): N 120.547 120.547 119.637 0.910 RESID 51 (K): HA 4.017 4.017 4.315 -0.298 RESID 51 (K): CA 56.633 56.633 57.432 -0.799 RESID 51 (K): CB 32.052 32.052 33.206 -1.154 RESID 51 (K): H 8.173 8.173 8.249 -0.076 RESID 52 (W): N 120.062 120.062 117.081 2.981 RESID 52 (W): HA 4.617 4.617 5.008 -0.391 RESID 52 (W): CA 57.045 57.045 59.118 -2.073 RESID 52 (W): CB 29.251 29.251 30.453 -1.202 RESID 52 (W): H 8.094 8.094 7.999 0.095 RESID 53 (T): N 115.770 115.770 114.740 1.030 RESID 53 (T): HA 4.262 4.262 4.153 0.109 RESID 53 (T): CA 61.625 61.625 65.374 -3.749 RESID 53 (T): CB 69.153 69.153 68.281 0.872 RESID 53 (T): H 7.789 7.789 8.399 -0.610 RESID 54 (R): N 122.136 122.136 120.484 1.652 RESID 54 (R): HA 4.133 4.133 4.038 0.095 RESID 54 (R): CA 56.038 56.038 58.781 -2.743 RESID 54 (R): CB 30.441 30.441 29.549 0.892 RESID 54 (R): H 8.191 8.191 8.248 -0.057 RESID 55 (N): N 117.842 117.842 118.490 -0.648 RESID 55 (N): HA 4.713 4.713 4.642 0.071 RESID 55 (N): CA 52.873 52.873 53.080 -0.207 RESID 55 (N): CB 38.769 38.769 37.345 1.424 RESID 55 (N): H 8.205 8.205 8.876 -0.671 RESID 56 (R): N 121.615 121.615 121.260 0.355 RESID 56 (R): HA 4.542 4.542 4.103 0.439 RESID 56 (R): CA 53.765 53.765 56.114 -2.349 RESID 56 (R): CB 30.009 30.009 29.308 0.701 RESID 56 (R): H 8.246 8.246 7.982 0.264 RESID 57 (P): HA 4.273 4.273 4.444 -0.171 RESID 57 (P): CA 62.424 62.424 62.813 -0.390 RESID 57 (P): CB 31.987 31.987 32.374 -0.387 RESID 58 (I): N 122.700 122.700 122.011 0.689 RESID 58 (I): HA 4.089 4.089 3.846 0.243 RESID 58 (I): CA 60.655 60.655 62.502 -1.847 RESID 58 (I): CB 37.111 37.111 35.976 1.135 RESID 58 (I): H 8.098 8.098 8.431 -0.333 RESID 59 (V): N 124.097 124.097 120.314 3.783 RESID 59 (V): HA 4.549 4.549 4.578 -0.029 RESID 59 (V): CA 59.613 59.613 59.209 0.404 RESID 59 (V): CB 34.980 34.980 35.235 -0.255 RESID 59 (V): H 8.167 8.167 7.840 0.327 RESID 60 (S): N 119.752 119.752 116.237 3.515 RESID 60 (S): HA 5.136 5.136 5.511 -0.374 RESID 60 (S): CA 56.467 56.467 56.320 0.147 RESID 60 (S): CB 64.890 64.890 64.899 -0.009 RESID 60 (S): H 8.592 8.592 8.264 0.328 RESID 61 (T): N 117.559 117.559 117.340 0.219 RESID 61 (T): HA 4.576 4.576 4.227 0.349 RESID 61 (T): CA 61.348 61.348 62.361 -1.013 RESID 61 (T): CB 70.276 70.276 69.698 0.578 RESID 61 (T): H 9.214 9.214 9.182 0.032 RESID 62 (K): N 123.743 123.743 126.706 -2.963 RESID 62 (K): HA 5.507 5.507 4.585 0.922 RESID 62 (K): CA 54.843 54.843 55.632 -0.789 RESID 62 (K): CB 35.211 35.211 32.277 2.934 RESID 62 (K): H 8.687 8.687 8.420 0.267 RESID 63 (K): N 121.218 121.218 125.528 -4.310 RESID 63 (K): HA 4.595 4.595 4.622 -0.027 RESID 63 (K): CA 54.760 54.760 55.295 -0.535 RESID 63 (K): CB 36.712 36.712 36.191 0.521 RESID 63 (K): H 8.797 8.797 9.030 -0.233 RESID 64 (L): N 124.605 124.605 127.085 -2.480 RESID 64 (L): HA 4.920 4.920 4.693 0.227 RESID 64 (L): CA 53.797 53.797 53.954 -0.157 RESID 64 (L): CB 43.553 43.553 43.276 0.277 RESID 64 (L): H 8.604 8.604 8.634 -0.030 RESID 65 (D): N 122.577 122.577 126.830 -4.253 RESID 65 (D): HA 4.664 4.664 5.088 -0.424 RESID 65 (D): CA 51.824 51.824 52.441 -0.617 RESID 65 (D): CB 41.277 41.277 43.410 -2.133 RESID 65 (D): H 8.455 8.455 8.472 -0.017 RESID 66 (K): N 117.718 117.718 119.788 -2.070 RESID 66 (K): HA 4.052 4.052 3.929 0.123 RESID 66 (K): CA 58.116 58.116 59.035 -0.919 RESID 66 (K): CB 31.677 31.677 31.999 -0.322 RESID 66 (K): H 8.339 8.339 8.727 -0.388 RESID 67 (E): N 118.253 118.253 118.804 -0.551 RESID 67 (E): HA 4.323 4.323 4.173 0.150 RESID 67 (E): CA 56.018 56.018 57.005 -0.987 RESID 67 (E): CB 29.587 29.587 29.683 -0.096 RESID 67 (E): H 8.096 8.096 8.152 -0.056 RESID 68 (G): N 107.960 107.960 106.752 1.208 RESID 68 (G): CA 45.213 45.213 45.275 -0.062 RESID 68 (G): H 8.168 8.168 8.638 -0.470 RESID 69 (R): N 121.436 121.436 118.777 2.659 RESID 69 (R): HA 4.482 4.482 4.695 -0.213 RESID 69 (R): CA 54.229 54.229 53.871 0.358 RESID 69 (R): CB 30.399 30.399 32.123 -1.724 RESID 69 (R): H 8.590 8.590 7.362 1.228 RESID 70 (T): N 120.709 120.709 121.371 -0.662 RESID 70 (T): HA 4.298 4.298 4.417 -0.119 RESID 70 (T): CA 64.365 64.365 63.922 0.443 RESID 70 (T): CB 68.832 68.832 69.086 -0.254 RESID 70 (T): H 8.822 8.822 8.837 -0.015 RESID 71 (H): N 127.496 127.496 127.075 0.421 RESID 71 (H): HA 5.138 5.138 4.914 0.224 RESID 71 (H): CA 53.948 53.948 55.324 -1.376 RESID 71 (H): CB 31.791 31.791 32.302 -0.511 RESID 71 (H): H 9.384 9.384 9.775 -0.391 RESID 72 (H): N 121.684 121.684 125.629 -3.945 RESID 72 (H): HA 5.094 5.094 5.195 -0.101 RESID 72 (H): CA 54.390 54.390 54.543 -0.153 RESID 72 (H): CB 33.961 33.961 31.266 2.695 RESID 72 (H): H 9.076 9.076 9.474 -0.398 RESID 73 (Y): N 121.287 121.287 125.249 -3.962 RESID 73 (Y): HA 5.305 5.305 4.959 0.346 RESID 73 (Y): CA 56.017 56.017 57.659 -1.642 RESID 73 (Y): CB 39.479 39.479 40.355 -0.876 RESID 73 (Y): H 9.305 9.305 8.727 0.578 RESID 74 (M): N 124.078 124.078 123.638 0.440 RESID 74 (M): HA 4.867 4.867 5.266 -0.399 RESID 74 (M): CA 54.701 54.701 54.947 -0.246 RESID 74 (M): CB 38.007 38.007 37.457 0.550 RESID 74 (M): H 8.761 8.761 9.203 -0.442 RESID 75 (R): N 123.962 123.962 122.792 1.170 RESID 75 (R): HA 5.471 5.471 5.357 0.114 RESID 75 (R): CA 53.340 53.340 54.415 -1.075 RESID 75 (R): CB 34.441 34.441 33.447 0.994 RESID 75 (R): H 8.427 8.427 8.653 -0.226 RESID 76 (F): N 114.935 114.935 115.657 -0.722 RESID 76 (F): HA 4.621 4.621 4.862 -0.241 RESID 76 (F): CA 55.856 55.856 56.190 -0.334 RESID 76 (F): CB 39.167 39.167 41.509 -2.342 RESID 76 (F): H 8.296 8.296 8.684 -0.388 RESID 77 (H): N 117.830 117.830 120.589 -2.759 RESID 77 (H): HA 5.451 5.451 5.446 0.005 RESID 77 (H): CA 54.767 54.767 55.440 -0.673 RESID 77 (H): CB 31.102 31.102 32.202 -1.100 RESID 77 (H): H 9.190 9.190 9.264 -0.074 RESID 78 (V): N 114.372 114.372 117.912 -3.540 RESID 78 (V): HA 5.110 5.110 5.227 -0.117 RESID 78 (V): CA 59.653 59.653 59.118 0.535 RESID 78 (V): CB 35.073 35.073 35.830 -0.756 RESID 78 (V): H 7.860 7.860 9.530 -1.670 RESID 79 (E): N 126.076 126.076 123.214 2.862 RESID 79 (E): HA 5.400 5.400 4.804 0.596 RESID 79 (E): CA 54.316 54.316 55.359 -1.043 RESID 79 (E): CB 34.060 34.060 32.133 1.927 RESID 79 (E): H 9.213 9.213 9.152 0.061 RESID 80 (S): N 124.627 124.627 122.531 2.096 RESID 80 (S): HA 4.892 4.892 4.576 0.316 RESID 80 (S): CA 54.930 54.930 57.241 -2.311 RESID 80 (S): CB 67.503 67.503 63.924 3.579 RESID 80 (S): H 9.464 9.464 9.350 0.114 RESID 81 (K): N 119.240 119.240 120.632 -1.392 RESID 81 (K): HA 4.000 4.000 4.175 -0.175 RESID 81 (K): CA 59.099 59.099 58.629 0.470 RESID 81 (K): CB 31.721 31.721 32.347 -0.626 RESID 81 (K): H 10.052 10.052 8.478 1.574 RESID 82 (K): N 114.688 114.688 114.511 0.177 RESID 82 (K): HA 4.365 4.365 4.416 -0.051 RESID 82 (K): CA 56.211 56.211 55.972 0.239 RESID 82 (K): CB 36.484 36.484 34.438 2.046 RESID 82 (K): H 7.782 7.782 7.821 -0.039 RESID 83 (K): N 118.992 118.992 119.002 -0.010 RESID 83 (K): HA 4.749 4.749 4.665 0.084 RESID 83 (K): CA 53.590 53.590 54.596 -1.006 RESID 83 (K): CB 39.218 39.218 36.467 2.751 RESID 83 (K): H 7.962 7.962 7.814 0.148 RESID 84 (I): N 118.513 118.513 120.659 -2.146 RESID 84 (I): HA 4.556 4.556 4.679 -0.123 RESID 84 (I): CA 60.643 60.643 60.545 0.098 RESID 84 (I): CB 39.946 39.946 39.010 0.936 RESID 84 (I): H 7.927 7.927 8.544 -0.617 RESID 85 (A): N 127.327 127.327 129.717 -2.390 RESID 85 (A): HA 5.048 5.048 5.190 -0.142 RESID 85 (A): CA 49.316 49.316 49.747 -0.431 RESID 85 (A): CB 24.205 24.205 22.958 1.247 RESID 85 (A): H 9.211 9.211 9.282 -0.071 RESID 86 (L): N 122.978 122.978 122.099 0.879 RESID 86 (L): HA 4.554 4.554 4.460 0.094 RESID 86 (L): CA 53.671 53.671 53.594 0.076 RESID 86 (L): CB 44.396 44.396 45.170 -0.774 RESID 86 (L): H 8.312 8.312 9.194 -0.882 RESID 87 (V): N 127.511 127.511 126.273 1.238 RESID 87 (V): HA 4.244 4.244 4.429 -0.185 RESID 87 (V): CA 60.226 60.226 60.551 -0.325 RESID 87 (V): CB 31.609 31.609 33.230 -1.621 RESID 87 (V): H 9.017 9.017 9.039 -0.022 RESID 88 (H): N 124.227 124.227 127.468 -3.241 RESID 88 (H): HA 4.687 4.687 4.724 -0.037 RESID 88 (H): CA 54.314 54.314 53.265 1.049 RESID 88 (H): CB 33.245 33.245 31.558 1.687 RESID 88 (H): H 8.104 8.104 8.800 -0.696 RESID 89 (L): N 121.992 121.992 129.466 -7.474 RESID 89 (L): HA 5.050 5.050 5.083 -0.033 RESID 89 (L): CA 52.983 52.983 54.157 -1.174 RESID 89 (L): CB 46.355 46.355 46.038 0.317 RESID 89 (L): H 8.600 8.600 9.497 -0.897 RESID 90 (E): N 121.551 121.551 126.708 -5.157 RESID 90 (E): HA 5.253 5.253 5.648 -0.395 RESID 90 (E): CA 53.422 53.422 54.733 -1.311 RESID 90 (E): CB 33.238 33.238 33.123 0.115 RESID 90 (E): H 8.816 8.816 9.568 -0.752 RESID 91 (A): N 128.266 128.266 127.735 0.531 RESID 91 (A): HA 5.385 5.385 5.567 -0.182 RESID 91 (A): CA 49.164 49.164 49.860 -0.696 RESID 91 (A): CB 23.227 23.227 23.436 -0.209 RESID 91 (A): H 9.287 9.287 9.220 0.067 RESID 92 (K): N 121.573 121.573 118.328 3.245 RESID 92 (K): HA 4.884 4.884 5.209 -0.325 RESID 92 (K): CA 54.365 54.365 54.339 0.026 RESID 92 (K): CB 36.427 36.427 35.572 0.855 RESID 92 (K): H 9.160 9.160 8.881 0.279 RESID 93 (E): N 127.022 127.022 125.397 1.625 RESID 93 (E): HA 4.145 4.145 4.252 -0.107 RESID 93 (E): CA 56.227 56.227 56.341 -0.114 RESID 93 (E): CB 30.986 30.986 29.760 1.226 RESID 93 (E): H 8.525 8.525 9.180 -0.655 RESID 94 (S): N 120.676 120.676 121.576 -0.900 RESID 94 (S): HA 4.416 4.416 4.252 0.164 RESID 94 (S): CA 57.241 57.241 58.835 -1.594 RESID 94 (S): CB 63.634 63.634 63.797 -0.163 RESID 94 (S): H 8.877 8.877 8.422 0.455 RESID 95 (K): HA 4.212 4.212 4.144 0.068 RESID 95 (K): CA 56.036 56.036 58.525 -2.489 RESID 95 (K): CB 33.113 33.113 32.106 1.006 RESID 96 (Q): N 118.641 118.641 116.253 2.388 RESID 96 (Q): HA 4.140 4.140 4.318 -0.178 RESID 96 (Q): CA 56.338 56.338 55.628 0.710 RESID 96 (Q): CB 28.958 28.958 29.059 -0.101 RESID 96 (Q): H 8.335 8.335 7.970 0.365 RESID 97 (N): N 116.545 116.545 118.056 -1.511 RESID 97 (N): HA 4.511 4.511 4.536 -0.025 RESID 97 (N): CA 53.163 53.163 53.145 0.018 RESID 97 (N): CB 38.370 38.370 39.183 -0.813 RESID 97 (N): H 8.199 8.199 7.905 0.294 RESID 98 (Y): N 119.134 119.134 121.586 -2.452 RESID 98 (Y): HA 4.482 4.482 4.211 0.271 RESID 98 (Y): CA 57.458 57.458 60.259 -2.801 RESID 98 (Y): CB 38.539 38.539 38.535 0.004 RESID 98 (Y): H 7.918 7.918 8.551 -0.633 RESID 99 (Q): N 119.975 119.975 115.943 4.032 RESID 99 (Q): HA 4.440 4.440 4.757 -0.317 RESID 99 (Q): CA 53.092 53.092 52.708 0.384 RESID 99 (Q): CB 27.891 27.891 29.968 -2.077 RESID 99 (Q): H 7.992 7.992 8.632 -0.640 RESID 100 (P): HA 4.294 4.294 4.425 -0.131 RESID 100 (P): CA 62.415 62.415 62.160 0.255 RESID 100 (P): CB 32.538 32.538 32.078 0.460 RESID 101 (D): N 120.964 120.964 121.231 -0.267 RESID 101 (D): HA 4.654 4.654 4.425 0.229 RESID 101 (D): CA 52.845 52.845 54.371 -1.526 RESID 101 (D): CB 42.316 42.316 41.668 0.648 RESID 101 (D): H 8.225 8.225 8.552 -0.327 RESID 102 (F): N 122.913 122.913 121.052 1.861 RESID 102 (F): HA 4.642 4.642 4.704 -0.062 RESID 102 (F): CA 57.341 57.341 57.569 -0.228 RESID 102 (F): CB 38.576 38.576 37.943 0.633 RESID 102 (F): H 9.014 9.014 8.229 0.785 RESID 103 (I): N 117.131 117.131 123.945 -6.814 RESID 103 (I): HA 4.464 4.464 3.772 0.692 RESID 103 (I): CA 60.346 60.346 63.900 -3.554 RESID 103 (I): CB 39.243 39.243 38.443 0.800 RESID 103 (I): H 8.765 8.765 8.008 0.757 RESID 104 (N): N 117.264 117.264 115.849 1.415 RESID 104 (N): HA 4.913 4.913 5.108 -0.195 RESID 104 (N): CA 52.710 52.710 52.820 -0.110 RESID 104 (N): CB 41.361 41.361 42.078 -0.717 RESID 104 (N): H 7.441 7.441 8.224 -0.783 RESID 105 (M): N 125.685 125.685 122.365 3.320 RESID 105 (M): HA 5.484 5.484 5.505 -0.021 RESID 105 (M): CA 56.071 56.071 54.800 1.270 RESID 105 (M): CB 34.514 34.514 35.809 -1.295 RESID 105 (M): H 9.244 9.244 9.318 -0.074 RESID 106 (Y): N 125.856 125.856 119.897 5.959 RESID 106 (Y): HA 5.438 5.438 5.383 0.055 RESID 106 (Y): CA 54.552 54.552 55.437 -0.885 RESID 106 (Y): CB 40.104 40.104 40.841 -0.737 RESID 106 (Y): H 8.893 8.893 8.710 0.183 RESID 107 (V): N 117.033 117.033 120.137 -3.104 RESID 107 (V): HA 4.957 4.957 4.682 0.275 RESID 107 (V): CA 60.008 60.008 60.969 -0.962 RESID 107 (V): CB 35.319 35.319 34.486 0.833 RESID 107 (V): H 9.041 9.041 9.365 -0.324 RESID 108 (D): N 129.995 129.995 129.395 0.600 RESID 108 (D): HA 5.240 5.240 5.032 0.208 RESID 108 (D): CA 52.975 52.975 52.602 0.373 RESID 108 (D): CB 42.245 42.245 42.507 -0.262 RESID 108 (D): H 9.382 9.382 9.427 -0.045 RESID 109 (V): N 129.641 129.641 126.206 3.435 RESID 109 (V): HA 4.464 4.464 4.475 -0.011 RESID 109 (V): CA 58.694 58.694 57.952 0.742 RESID 109 (V): CB 33.061 33.061 34.007 -0.946 RESID 109 (V): H 9.181 9.181 8.234 0.947 RESID 110 (P): HA 4.288 4.288 4.488 -0.200 RESID 110 (P): CA 64.107 64.107 63.270 0.837 RESID 110 (P): CB 31.557 31.557 32.528 -0.971 RESID 111 (G): N 112.873 112.873 111.835 1.038 RESID 111 (G): CA 44.872 44.872 45.969 -1.097 RESID 111 (G): H 8.839 8.839 8.783 0.056 RESID 112 (E): N 118.157 118.157 121.823 -3.666 RESID 112 (E): HA 4.858 4.858 4.555 0.303 RESID 112 (E): CA 52.732 52.732 54.984 -2.252 RESID 112 (E): CB 31.513 31.513 30.952 0.561 RESID 112 (E): H 8.136 8.136 8.233 -0.097 RESID 113 (K): N 121.944 121.944 121.574 0.370 RESID 113 (K): HA 4.208 4.208 4.315 -0.107 RESID 113 (K): CA 55.810 55.810 56.115 -0.305 RESID 113 (K): CB 32.157 32.157 32.911 -0.754 RESID 113 (K): H 8.847 8.847 8.425 0.422 RESID 114 (R): N 126.520 126.520 120.503 6.017 RESID 114 (R): HA 4.064 4.064 4.503 -0.439 RESID 114 (R): CA 57.914 57.914 56.541 1.373 RESID 114 (R): CB 30.627 30.627 31.051 -0.424 RESID 114 (R): H 8.539 8.539 8.270 0.269 RESID 115 (Y): N 128.478 128.478 125.579 2.899 RESID 115 (Y): HA 4.671 4.671 4.874 -0.203 RESID 115 (Y): CA 56.519 56.519 56.646 -0.127 RESID 115 (Y): CB 40.193 40.193 42.145 -1.952 RESID 115 (Y): H 8.333 8.333 9.291 -0.958 RESID 116 (Y): N 127.101 127.101 127.714 -0.613 RESID 116 (Y): HA 4.553 4.553 4.625 -0.072 RESID 116 (Y): CA 58.502 58.502 58.648 -0.146 RESID 116 (Y): CB 38.842 38.842 37.069 1.773 RESID 116 (Y): H 8.740 8.740 8.744 -0.004 RESID 117 (L): N 125.574 125.574 124.591 0.983 RESID 117 (L): HA 4.394 4.394 4.375 0.019 RESID 117 (L): CA 57.384 57.384 56.810 0.574 RESID 117 (L): CB 43.272 43.272 42.914 0.357 RESID 117 (L): H 8.427 8.427 8.200 0.227 RESID 118 (I): N 118.478 118.478 118.710 -0.232 RESID 118 (I): HA 4.199 4.199 4.311 -0.112 RESID 118 (I): CA 60.074 60.074 60.347 -0.273 RESID 118 (I): CB 40.895 40.895 39.995 0.900 RESID 118 (I): H 7.983 7.983 8.634 -0.651 RESID 119 (K): N 127.589 127.589 128.966 -1.377 RESID 119 (K): HA 4.778 4.778 4.695 0.083 RESID 119 (K): CA 53.232 53.232 53.547 -0.315 RESID 119 (K): CB 32.581 32.581 31.519 1.062 RESID 119 (K): H 8.550 8.550 8.609 -0.059 RESID 120 (P): HA 4.534 4.534 4.632 -0.098 RESID 120 (P): CA 62.395 62.395 61.802 0.593 RESID 120 (P): CB 32.059 32.059 32.399 -0.340 RESID 121 (K): N 122.191 122.191 119.860 2.331 RESID 121 (K): HA 4.136 4.136 4.144 -0.008 RESID 121 (K): CA 55.840 55.840 55.866 -0.026 RESID 121 (K): CB 33.162 33.162 29.485 3.677 RESID 121 (K): H 8.406 8.406 8.479 -0.073 RESID 122 (L): N 122.972 122.972 121.262 1.710 RESID 122 (L): HA 4.219 4.219 4.055 0.164 RESID 122 (L): CA 54.494 54.494 55.263 -0.769 RESID 122 (L): CB 41.990 41.990 42.429 -0.439 RESID 122 (L): H 8.158 8.158 8.128 0.030 RESID 123 (H): N 121.608 121.608 120.794 0.814 RESID 123 (H): HA 4.776 4.776 4.734 0.042 RESID 123 (H): CA 53.651 53.651 51.922 1.729 RESID 123 (H): CB 30.145 30.145 28.942 1.203 RESID 123 (H): H 8.172 8.172 7.662 0.510 RESID 124 (P): HA 4.085 4.085 4.413 -0.328 RESID 124 (P): CA 62.119 62.119 62.358 -0.239 RESID 124 (P): CB 33.900 33.900 32.722 1.178 RESID 125 (V): N 120.758 120.758 117.924 2.834 RESID 125 (V): HA 4.085 4.085 3.768 0.317 RESID 125 (V): CA 61.791 61.791 64.379 -2.588 RESID 125 (V): CB 32.635 32.635 31.556 1.079 RESID 125 (V): H 8.361 8.361 8.238 0.123 RESID 126 (S): N 119.450 119.450 116.694 2.756 RESID 126 (S): HA 4.417 4.417 4.447 -0.030 RESID 126 (S): CA 57.522 57.522 59.161 -1.639 RESID 126 (S): CB 63.634 63.634 63.673 -0.039 RESID 126 (S): H 8.323 8.323 7.991 0.332 N HA C CA CB H RESID 3 (M): -1.638 0.135 ----- 1.905 3.721 -0.403 RESID 4 (G): 1.256 ----- ----- -1.412 ----- -0.404 RESID 5 (S): ----- -0.119 ----- 0.227 0.360 ----- RESID 6 (G): ----- ----- ----- -1.637 ----- ----- RESID 7 (D): 1.939 -0.145 ----- -0.856 0.770 0.305 RESID 8 (T): -0.386 -0.249 ----- -0.364 -0.056 0.008 RESID 9 (Q): -1.146 -0.031 ----- -0.731 -0.409 -1.118 RESID 10 (L): 0.393 -0.361 ----- -0.429 0.203 -1.411 RESID 11 (F): -3.461 -0.201 ----- -1.262 -0.209 -1.338 RESID 12 (N): -1.246 -0.297 ----- -1.175 -0.604 -0.463 RESID 13 (R): -0.960 -0.136 ----- -0.972 1.325 -0.638 RESID 14 (A): 0.269 0.103 ----- 0.312 0.715 -0.172 RESID 15 (V): -0.615 -0.418 ----- 1.536 0.269 0.384 RESID 16 (S): -2.405 0.060 ----- -1.058 -0.037 -0.419 RESID 17 (M): -3.455 -0.242 ----- -0.002 0.857 -0.081 RESID 18 (V): 1.625 -0.365 ----- 0.387 0.558 0.016 RESID 19 (E): -5.417 -0.403 ----- -0.758 -0.154 0.105 RESID 20 (K): -0.163 -0.116 ----- 0.898 0.408 -0.605 RESID 21 (N): 0.002 0.056 ----- 1.028 0.714 -0.582 RESID 22 (K): 0.576 -0.188 ----- -0.063 0.662 0.073 RESID 23 (D): -0.203 -0.071 ----- -0.515 -0.581 -0.799 RESID 24 (I): 1.019 -0.233 ----- -2.008 -2.287 0.997 RESID 25 (R): -2.218 -0.061 ----- 0.051 0.293 -0.712 RESID 26 (S): -3.005 0.203 ----- -1.237 -0.753 -0.685 RESID 27 (L): 3.801 -0.033 ----- -0.034 0.585 0.212 RESID 28 (L): 0.743 -0.311 ----- -1.444 0.726 -0.469 RESID 29 (Q): 3.640 -0.109 ----- -0.759 0.004 -0.062 RESID 30 (C): -5.103 -0.046 ----- 1.010 1.515 -0.769 RESID 31 (D): 0.637 -0.064 ----- -0.159 -1.359 1.563 RESID 32 (D): 3.624 0.899 ----- -4.120 2.186 -0.678 RESID 33 (G): -2.582 ----- ----- -0.391 ----- -1.019 RESID 34 (I): ----- -0.012 ----- -0.659 -0.590 ----- RESID 35 (T): -2.264 -0.188 ----- 0.875 -0.629 -0.101 RESID 36 (G): 0.673 ----- ----- -0.431 ----- 0.074 RESID 37 (K): -1.639 -0.301 ----- -0.948 -0.971 -0.132 RESID 38 (E): 1.068 -0.550 ----- 1.791 -1.844 -0.277 RESID 39 (R): 6.083 -0.122 ----- 0.106 -0.533 0.374 RESID 40 (L): 2.125 -0.081 ----- -1.162 -0.129 0.194 RESID 41 (K): -3.114 -0.098 ----- -0.069 -1.645 0.178 RESID 42 (A): -0.831 0.165 ----- -0.464 0.446 -0.005 RESID 43 (Y): -2.744 -0.050 ----- 0.183 -1.181 -0.949 RESID 44 (G): -0.298 ----- ----- -0.055 ----- -0.040 RESID 45 (E): -5.564 -0.028 ----- -0.695 1.526 -0.331 RESID 46 (L): -1.927 0.447 ----- -2.650 0.683 -0.124 RESID 47 (I): 8.510 0.253 ----- -0.382 1.842 0.559 RESID 48 (T): 2.938 0.440 ----- -3.622 0.632 0.770 RESID 49 (N): 3.346 -0.084 ----- -1.040 -1.529 0.008 RESID 50 (D): -0.371 -0.086 ----- -1.988 0.505 -0.424 RESID 51 (K): 0.910 -0.298 ----- -0.799 -1.154 -0.076 RESID 52 (W): 2.981 -0.391 ----- -2.073 -1.202 0.095 RESID 53 (T): 1.030 0.109 ----- -3.749 0.872 -0.610 RESID 54 (R): 1.652 0.095 ----- -2.743 0.892 -0.057 RESID 55 (N): -0.648 0.071 ----- -0.207 1.424 -0.671 RESID 56 (R): 0.355 0.439 ----- -2.349 0.701 0.264 RESID 57 (P): ----- -0.171 ----- -0.390 -0.387 ----- RESID 58 (I): 0.689 0.243 ----- -1.847 1.135 -0.333 RESID 59 (V): 3.783 -0.029 ----- 0.404 -0.255 0.327 RESID 60 (S): 3.515 -0.374 ----- 0.147 -0.009 0.328 RESID 61 (T): 0.219 0.349 ----- -1.013 0.578 0.032 RESID 62 (K): -2.963 0.922 ----- -0.789 2.934 0.267 RESID 63 (K): -4.310 -0.027 ----- -0.535 0.521 -0.233 RESID 64 (L): -2.480 0.227 ----- -0.157 0.277 -0.030 RESID 65 (D): -4.253 -0.424 ----- -0.617 -2.133 -0.017 RESID 66 (K): -2.070 0.123 ----- -0.919 -0.322 -0.388 RESID 67 (E): -0.551 0.150 ----- -0.987 -0.096 -0.056 RESID 68 (G): 1.208 ----- ----- -0.062 ----- -0.470 RESID 69 (R): 2.659 -0.213 ----- 0.358 -1.724 1.228 RESID 70 (T): -0.662 -0.119 ----- 0.443 -0.254 -0.015 RESID 71 (H): 0.421 0.224 ----- -1.376 -0.511 -0.391 RESID 72 (H): -3.945 -0.101 ----- -0.153 2.695 -0.398 RESID 73 (Y): -3.962 0.346 ----- -1.642 -0.876 0.578 RESID 74 (M): 0.440 -0.399 ----- -0.246 0.550 -0.442 RESID 75 (R): 1.170 0.114 ----- -1.075 0.994 -0.226 RESID 76 (F): -0.722 -0.241 ----- -0.334 -2.342 -0.388 RESID 77 (H): -2.759 0.005 ----- -0.673 -1.100 -0.074 RESID 78 (V): -3.540 -0.117 ----- 0.535 -0.756 -1.670 RESID 79 (E): 2.862 0.596 ----- -1.043 1.927 0.061 RESID 80 (S): 2.096 0.316 ----- -2.311 3.579 0.114 RESID 81 (K): -1.392 -0.175 ----- 0.470 -0.626 1.574 RESID 82 (K): 0.177 -0.051 ----- 0.239 2.046 -0.039 RESID 83 (K): -0.010 0.084 ----- -1.006 2.751 0.148 RESID 84 (I): -2.146 -0.123 ----- 0.098 0.936 -0.617 RESID 85 (A): -2.390 -0.142 ----- -0.431 1.247 -0.071 RESID 86 (L): 0.879 0.094 ----- 0.076 -0.774 -0.882 RESID 87 (V): 1.238 -0.185 ----- -0.325 -1.621 -0.022 RESID 88 (H): -3.241 -0.037 ----- 1.049 1.687 -0.696 RESID 89 (L): -7.474 -0.033 ----- -1.174 0.317 -0.897 RESID 90 (E): -5.157 -0.395 ----- -1.311 0.115 -0.752 RESID 91 (A): 0.531 -0.182 ----- -0.696 -0.209 0.067 RESID 92 (K): 3.245 -0.325 ----- 0.026 0.855 0.279 RESID 93 (E): 1.625 -0.107 ----- -0.114 1.226 -0.655 RESID 94 (S): -0.900 0.164 ----- -1.594 -0.163 0.455 RESID 95 (K): ----- 0.068 ----- -2.489 1.006 ----- RESID 96 (Q): 2.388 -0.178 ----- 0.710 -0.101 0.365 RESID 97 (N): -1.511 -0.025 ----- 0.018 -0.813 0.294 RESID 98 (Y): -2.452 0.271 ----- -2.801 0.004 -0.633 RESID 99 (Q): 4.032 -0.317 ----- 0.384 -2.077 -0.640 RESID 100 (P): ----- -0.131 ----- 0.255 0.460 ----- RESID 101 (D): -0.267 0.229 ----- -1.526 0.648 -0.327 RESID 102 (F): 1.861 -0.062 ----- -0.228 0.633 0.785 RESID 103 (I): -6.814 0.692 ----- -3.554 0.800 0.757 RESID 104 (N): 1.415 -0.195 ----- -0.110 -0.717 -0.783 RESID 105 (M): 3.320 -0.021 ----- 1.270 -1.295 -0.074 RESID 106 (Y): 5.959 0.055 ----- -0.885 -0.737 0.183 RESID 107 (V): -3.104 0.275 ----- -0.962 0.833 -0.324 RESID 108 (D): 0.600 0.208 ----- 0.373 -0.262 -0.045 RESID 109 (V): 3.435 -0.011 ----- 0.742 -0.946 0.947 RESID 110 (P): ----- -0.200 ----- 0.837 -0.971 ----- RESID 111 (G): 1.038 ----- ----- -1.097 ----- 0.056 RESID 112 (E): -3.666 0.303 ----- -2.252 0.561 -0.097 RESID 113 (K): 0.370 -0.107 ----- -0.305 -0.754 0.422 RESID 114 (R): 6.017 -0.439 ----- 1.373 -0.424 0.269 RESID 115 (Y): 2.899 -0.203 ----- -0.127 -1.952 -0.958 RESID 116 (Y): -0.613 -0.072 ----- -0.146 1.773 -0.004 RESID 117 (L): 0.983 0.019 ----- 0.574 0.357 0.227 RESID 118 (I): -0.232 -0.112 ----- -0.273 0.900 -0.651 RESID 119 (K): -1.377 0.083 ----- -0.315 1.062 -0.059 RESID 120 (P): ----- -0.098 ----- 0.593 -0.340 ----- RESID 121 (K): 2.331 -0.008 ----- -0.026 3.677 -0.073 RESID 122 (L): 1.710 0.164 ----- -0.769 -0.439 0.030 RESID 123 (H): 0.814 0.042 ----- 1.729 1.203 0.510 RESID 124 (P): ----- -0.328 ----- -0.239 1.178 ----- RESID 125 (V): 2.834 0.317 ----- -2.588 1.079 0.123 RESID 126 (S): 2.756 -0.030 ----- -1.639 -0.039 0.332 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 116 Average Difference: 0.063 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 132 Average Difference: -0.008 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 125 Average Difference: 0.556 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 118 Average Difference: -0.215 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 116 Average Difference: 0.127 +/- 0.550 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.135 -1.320 RESID 2 (A): HA 4.293 4.293 4.202 0.091 RESID 2 (A): CA 52.085 52.085 53.159 -1.074 RESID 2 (A): CB 19.067 19.067 19.249 -0.182 RESID 2 (A): H 8.102 8.102 8.223 -0.121 RESID 3 (M): N 119.897 119.897 115.323 4.574 RESID 3 (M): HA 4.401 4.401 4.124 0.277 RESID 3 (M): CA 55.339 55.339 55.788 -0.450 RESID 3 (M): CB 32.938 32.938 30.632 2.306 RESID 3 (M): H 8.501 8.501 8.499 0.002 RESID 4 (G): N 110.174 110.174 103.737 6.437 RESID 4 (G): CA 44.706 44.706 45.628 -0.922 RESID 4 (G): H 8.498 8.498 8.618 -0.120 RESID 5 (S): HA 4.368 4.368 4.045 0.323 RESID 5 (S): CA 58.467 58.467 59.385 -0.918 RESID 5 (S): CB 63.530 63.530 60.965 2.565 RESID 6 (G): CA 45.983 45.983 47.592 -1.609 RESID 7 (D): N 122.649 122.649 121.935 0.714 RESID 7 (D): HA 4.375 4.375 4.546 -0.171 RESID 7 (D): CA 56.523 56.523 57.642 -1.119 RESID 7 (D): CB 40.235 40.235 40.171 0.064 RESID 7 (D): H 8.457 8.457 8.088 0.369 RESID 8 (T): N 116.751 116.751 117.179 -0.428 RESID 8 (T): HA 3.853 3.853 4.014 -0.161 RESID 8 (T): CA 66.104 66.104 67.702 -1.598 RESID 8 (T): CB 68.047 68.047 68.630 -0.583 RESID 8 (T): H 8.128 8.128 8.346 -0.218 RESID 9 (Q): N 120.186 120.186 121.201 -1.015 RESID 9 (Q): HA 4.038 4.038 4.124 -0.086 RESID 9 (Q): CA 58.699 58.699 59.509 -0.810 RESID 9 (Q): CB 28.100 28.100 28.793 -0.693 RESID 9 (Q): H 7.831 7.831 8.697 -0.866 RESID 10 (L): N 120.735 120.735 120.308 0.427 RESID 10 (L): HA 3.917 3.917 4.192 -0.275 RESID 10 (L): CA 58.126 58.126 58.326 -0.200 RESID 10 (L): CB 41.935 41.935 41.726 0.209 RESID 10 (L): H 7.670 7.670 9.123 -1.453 RESID 11 (F): N 117.802 117.802 120.878 -3.076 RESID 11 (F): HA 3.821 3.821 3.913 -0.092 RESID 11 (F): CA 60.224 60.224 61.432 -1.208 RESID 11 (F): CB 38.798 38.798 38.947 -0.149 RESID 11 (F): H 7.939 7.939 9.182 -1.243 RESID 12 (N): N 117.152 117.152 118.391 -1.239 RESID 12 (N): HA 3.868 3.868 4.015 -0.147 RESID 12 (N): CA 55.410 55.410 56.559 -1.149 RESID 12 (N): CB 37.188 37.188 38.054 -0.866 RESID 12 (N): H 8.562 8.562 8.451 0.111 RESID 13 (R): N 119.825 119.825 121.225 -1.400 RESID 13 (R): HA 3.914 3.914 3.980 -0.066 RESID 13 (R): CA 58.623 58.623 59.696 -1.073 RESID 13 (R): CB 31.719 31.719 30.207 1.512 RESID 13 (R): H 8.006 8.006 8.750 -0.744 RESID 14 (A): N 122.749 122.749 122.738 0.011 RESID 14 (A): HA 3.938 3.938 3.974 -0.036 RESID 14 (A): CA 54.976 54.976 55.209 -0.233 RESID 14 (A): CB 19.446 19.446 18.650 0.796 RESID 14 (A): H 8.163 8.163 8.717 -0.554 RESID 15 (V): N 118.460 118.460 118.094 0.366 RESID 15 (V): HA 3.219 3.219 3.605 -0.386 RESID 15 (V): CA 66.611 66.611 66.098 0.513 RESID 15 (V): CB 30.889 30.889 31.378 -0.489 RESID 15 (V): H 8.718 8.718 8.449 0.269 RESID 16 (S): N 113.102 113.102 115.849 -2.747 RESID 16 (S): HA 4.144 4.144 4.081 0.063 RESID 16 (S): CA 60.888 60.888 62.187 -1.299 RESID 16 (S): CB 62.503 62.503 62.944 -0.441 RESID 16 (S): H 7.243 7.243 8.410 -1.167 RESID 17 (M): N 117.447 117.447 119.914 -2.467 RESID 17 (M): HA 3.875 3.875 4.078 -0.203 RESID 17 (M): CA 58.575 58.575 59.020 -0.445 RESID 17 (M): CB 33.489 33.489 32.688 0.801 RESID 17 (M): H 7.232 7.232 8.209 -0.977 RESID 18 (V): N 117.842 117.842 115.246 2.596 RESID 18 (V): HA 3.357 3.357 3.842 -0.485 RESID 18 (V): CA 66.065 66.065 65.735 0.330 RESID 18 (V): CB 31.686 31.686 30.826 0.860 RESID 18 (V): H 7.678 7.678 8.135 -0.457 RESID 19 (E): N 113.150 113.150 120.011 -6.861 RESID 19 (E): HA 3.618 3.618 3.994 -0.376 RESID 19 (E): CA 58.198 58.198 59.654 -1.456 RESID 19 (E): CB 29.786 29.786 29.505 0.281 RESID 19 (E): H 8.378 8.378 8.355 0.023 RESID 20 (K): N 114.076 114.076 114.092 -0.016 RESID 20 (K): HA 4.243 4.243 4.298 -0.055 RESID 20 (K): CA 55.725 55.725 54.958 0.767 RESID 20 (K): CB 33.032 33.032 32.355 0.677 RESID 20 (K): H 7.072 7.072 7.403 -0.331 RESID 21 (N): N 121.025 121.025 121.144 -0.119 RESID 21 (N): HA 4.555 4.555 4.495 0.060 RESID 21 (N): CA 53.766 53.766 53.227 0.539 RESID 21 (N): CB 39.835 39.835 39.199 0.636 RESID 21 (N): H 7.230 7.230 7.482 -0.252 RESID 22 (K): N 128.112 128.112 127.359 0.753 RESID 22 (K): HA 3.698 3.698 3.872 -0.174 RESID 22 (K): CA 59.519 59.519 59.663 -0.144 RESID 22 (K): CB 32.140 32.140 31.412 0.728 RESID 22 (K): H 8.846 8.846 8.806 0.040 RESID 23 (D): N 120.250 120.250 120.463 -0.213 RESID 23 (D): HA 4.297 4.297 4.369 -0.072 RESID 23 (D): CA 56.787 56.787 57.404 -0.617 RESID 23 (D): CB 39.444 39.444 40.288 -0.844 RESID 23 (D): H 7.731 7.731 8.035 -0.304 RESID 24 (I): N 121.988 121.988 120.953 1.035 RESID 24 (I): HA 3.219 3.219 3.397 -0.178 RESID 24 (I): CA 63.375 63.375 65.430 -2.055 RESID 24 (I): CB 35.424 35.424 37.610 -2.186 RESID 24 (I): H 8.431 8.431 7.411 1.020 RESID 25 (R): N 118.181 118.181 120.495 -2.314 RESID 25 (R): HA 3.810 3.810 3.877 -0.067 RESID 25 (R): CA 60.546 60.546 60.233 0.313 RESID 25 (R): CB 30.205 30.205 29.977 0.228 RESID 25 (R): H 8.206 8.206 8.879 -0.673 RESID 26 (S): N 112.549 112.549 115.775 -3.226 RESID 26 (S): HA 4.373 4.373 4.177 0.196 RESID 26 (S): CA 61.040 61.040 62.205 -1.165 RESID 26 (S): CB 62.096 62.096 62.807 -0.711 RESID 26 (S): H 7.518 7.518 8.166 -0.648 RESID 27 (L): N 125.275 125.275 122.090 3.185 RESID 27 (L): HA 4.013 4.013 4.022 -0.009 RESID 27 (L): CA 57.652 57.652 57.818 -0.166 RESID 27 (L): CB 42.548 42.548 42.106 0.442 RESID 27 (L): H 8.050 8.050 8.069 -0.019 RESID 28 (L): N 114.725 114.725 113.976 0.749 RESID 28 (L): HA 3.863 3.863 4.299 -0.436 RESID 28 (L): CA 54.299 54.299 54.397 -0.098 RESID 28 (L): CB 42.874 42.874 41.816 1.058 RESID 28 (L): H 8.010 8.010 8.634 -0.624 RESID 29 (Q): N 116.444 116.444 113.780 2.664 RESID 29 (Q): HA 3.854 3.854 3.976 -0.122 RESID 29 (Q): CA 55.652 55.652 56.638 -0.986 RESID 29 (Q): CB 25.300 25.300 25.558 -0.258 RESID 29 (Q): H 7.972 7.972 7.663 0.309 RESID 30 (C): N 116.363 116.363 119.889 -3.526 RESID 30 (C): HA 4.133 4.133 4.186 -0.053 RESID 30 (C): CA 61.559 61.559 60.389 1.170 RESID 30 (C): CB 27.701 27.701 25.133 2.568 RESID 30 (C): H 7.847 7.847 8.717 -0.870 RESID 31 (D): N 125.091 125.091 124.510 0.581 RESID 31 (D): HA 4.598 4.598 5.024 -0.426 RESID 31 (D): CA 52.428 52.428 52.900 -0.472 RESID 31 (D): CB 39.156 39.156 42.098 -2.942 RESID 31 (D): H 9.918 9.918 8.781 1.137 RESID 32 (D): N 124.593 124.593 113.054 11.539 RESID 32 (D): HA 5.131 5.131 4.724 0.407 RESID 32 (D): CA 52.190 52.190 53.691 -1.501 RESID 32 (D): CB 41.542 41.542 43.030 -1.488 RESID 32 (D): H 7.532 7.532 8.341 -0.809 RESID 33 (G): N 109.888 109.888 107.825 2.063 RESID 33 (G): CA 44.840 44.840 47.148 -2.308 RESID 33 (G): H 7.912 7.912 8.472 -0.560 RESID 34 (I): HA 3.978 3.978 4.066 -0.088 RESID 34 (I): CA 63.210 63.210 63.508 -0.298 RESID 34 (I): CB 38.027 38.027 38.312 -0.285 RESID 35 (T): N 109.823 109.823 111.784 -1.961 RESID 35 (T): HA 4.291 4.291 4.417 -0.126 RESID 35 (T): CA 61.511 61.511 60.533 0.978 RESID 35 (T): CB 68.374 68.374 68.201 0.173 RESID 35 (T): H 7.995 7.995 7.690 0.305 RESID 36 (G): N 109.916 109.916 109.941 -0.025 RESID 36 (G): CA 44.282 44.282 44.933 -0.651 RESID 36 (G): H 7.564 7.564 7.529 0.035 RESID 37 (K): N 119.833 119.833 123.453 -3.620 RESID 37 (K): HA 4.442 4.442 4.494 -0.052 RESID 37 (K): CA 54.520 54.520 55.282 -0.762 RESID 37 (K): CB 33.208 33.208 33.578 -0.369 RESID 37 (K): H 8.236 8.236 8.341 -0.105 RESID 38 (E): N 125.697 125.697 123.520 2.177 RESID 38 (E): HA 3.907 3.907 4.393 -0.486 RESID 38 (E): CA 56.731 56.731 55.432 1.299 RESID 38 (E): CB 29.779 29.779 31.091 -1.312 RESID 38 (E): H 8.175 8.175 8.579 -0.404 RESID 39 (R): N 128.738 128.738 120.238 8.500 RESID 39 (R): HA 4.260 4.260 4.513 -0.253 RESID 39 (R): CA 55.343 55.343 55.154 0.189 RESID 39 (R): CB 29.529 29.529 30.942 -1.413 RESID 39 (R): H 8.920 8.920 8.498 0.422 RESID 40 (L): N 127.659 127.659 124.332 3.327 RESID 40 (L): HA 4.488 4.488 4.774 -0.286 RESID 40 (L): CA 53.848 53.848 54.598 -0.750 RESID 40 (L): CB 42.333 42.333 43.126 -0.793 RESID 40 (L): H 8.670 8.670 8.473 0.197 RESID 41 (K): N 121.136 121.136 123.195 -2.059 RESID 41 (K): HA 4.647 4.647 4.802 -0.155 RESID 41 (K): CA 55.062 55.062 55.001 0.061 RESID 41 (K): CB 35.064 35.064 36.495 -1.431 RESID 41 (K): H 8.273 8.273 8.951 -0.678 RESID 42 (A): N 123.758 123.758 126.783 -3.025 RESID 42 (A): HA 5.605 5.605 5.454 0.151 RESID 42 (A): CA 50.529 50.529 51.060 -0.531 RESID 42 (A): CB 22.577 22.577 21.787 0.790 RESID 42 (A): H 8.488 8.488 8.652 -0.164 RESID 43 (Y): N 116.716 116.716 119.110 -2.394 RESID 43 (Y): HA 4.758 4.758 4.969 -0.211 RESID 43 (Y): CA 55.975 55.975 56.229 -0.254 RESID 43 (Y): CB 38.409 38.409 39.922 -1.513 RESID 43 (Y): H 8.123 8.123 9.205 -1.082 RESID 44 (G): N 106.591 106.591 107.032 -0.441 RESID 44 (G): CA 45.172 45.172 44.733 0.439 RESID 44 (G): H 8.663 8.663 8.662 0.001 RESID 45 (E): N 118.850 118.850 119.163 -0.313 RESID 45 (E): HA 4.310 4.310 3.902 0.408 RESID 45 (E): CA 56.286 56.286 57.101 -0.815 RESID 45 (E): CB 31.304 31.304 29.896 1.408 RESID 45 (E): H 8.287 8.287 8.076 0.211 RESID 46 (L): N 124.692 124.692 125.185 -0.493 RESID 46 (L): HA 4.361 4.361 4.219 0.142 RESID 46 (L): CA 54.967 54.967 57.531 -2.564 RESID 46 (L): CB 41.980 41.980 42.297 -0.317 RESID 46 (L): H 9.010 9.010 6.799 2.211 RESID 47 (I): N 123.302 123.302 118.423 4.879 RESID 47 (I): HA 4.272 4.272 3.491 0.781 RESID 47 (I): CA 60.399 60.399 64.196 -3.797 RESID 47 (I): CB 38.676 38.676 38.106 0.570 RESID 47 (I): H 8.407 8.407 7.411 0.996 RESID 48 (T): N 117.749 117.749 109.360 8.389 RESID 48 (T): HA 4.330 4.330 4.276 0.054 RESID 48 (T): CA 61.234 61.234 62.307 -1.073 RESID 48 (T): CB 69.327 69.327 69.022 0.305 RESID 48 (T): H 8.183 8.183 8.206 -0.023 RESID 49 (N): N 120.102 120.102 119.763 0.339 RESID 49 (N): HA 4.585 4.585 4.686 -0.101 RESID 49 (N): CA 53.193 53.193 53.661 -0.468 RESID 49 (N): CB 38.261 38.261 38.470 -0.209 RESID 49 (N): H 8.418 8.418 7.921 0.497 RESID 50 (D): N 119.783 119.783 118.776 1.007 RESID 50 (D): HA 4.454 4.454 4.229 0.225 RESID 50 (D): CA 53.950 53.950 56.132 -2.182 RESID 50 (D): CB 41.231 41.231 40.336 0.895 RESID 50 (D): H 8.096 8.096 7.703 0.393 RESID 51 (K): N 120.547 120.547 120.097 0.450 RESID 51 (K): HA 4.017 4.017 3.474 0.543 RESID 51 (K): CA 56.633 56.633 57.641 -1.008 RESID 51 (K): CB 32.052 32.052 31.926 0.126 RESID 51 (K): H 8.173 8.173 7.291 0.882 RESID 52 (W): N 120.062 120.062 116.012 4.050 RESID 52 (W): HA 4.617 4.617 4.860 -0.243 RESID 52 (W): CA 57.045 57.045 57.758 -0.713 RESID 52 (W): CB 29.251 29.251 30.392 -1.141 RESID 52 (W): H 8.094 8.094 8.112 -0.018 RESID 53 (T): N 115.770 115.770 109.453 6.317 RESID 53 (T): HA 4.262 4.262 4.588 -0.326 RESID 53 (T): CA 61.625 61.625 61.155 0.470 RESID 53 (T): CB 69.153 69.153 69.535 -0.382 RESID 53 (T): H 7.789 7.789 8.092 -0.303 RESID 54 (R): N 122.136 122.136 122.376 -0.240 RESID 54 (R): HA 4.133 4.133 4.117 0.016 RESID 54 (R): CA 56.038 56.038 58.562 -2.524 RESID 54 (R): CB 30.441 30.441 30.042 0.399 RESID 54 (R): H 8.191 8.191 8.362 -0.171 RESID 55 (N): N 117.842 117.842 117.276 0.566 RESID 55 (N): HA 4.713 4.713 4.591 0.122 RESID 55 (N): CA 52.873 52.873 54.857 -1.984 RESID 55 (N): CB 38.769 38.769 39.051 -0.282 RESID 55 (N): H 8.205 8.205 8.655 -0.450 RESID 56 (R): N 121.615 121.615 118.018 3.597 RESID 56 (R): HA 4.542 4.542 4.837 -0.295 RESID 56 (R): CA 53.765 53.765 52.737 1.028 RESID 56 (R): CB 30.009 30.009 30.057 -0.048 RESID 56 (R): H 8.246 8.246 8.385 -0.139 RESID 57 (P): HA 4.273 4.273 4.558 -0.285 RESID 57 (P): CA 62.424 62.424 61.775 0.649 RESID 57 (P): CB 31.987 31.987 32.764 -0.777 RESID 58 (I): N 122.700 122.700 121.063 1.637 RESID 58 (I): HA 4.089 4.089 3.875 0.214 RESID 58 (I): CA 60.655 60.655 62.359 -1.704 RESID 58 (I): CB 37.111 37.111 35.340 1.771 RESID 58 (I): H 8.098 8.098 8.377 -0.279 RESID 59 (V): N 124.097 124.097 119.304 4.793 RESID 59 (V): HA 4.549 4.549 4.719 -0.170 RESID 59 (V): CA 59.613 59.613 59.379 0.234 RESID 59 (V): CB 34.980 34.980 35.427 -0.447 RESID 59 (V): H 8.167 8.167 8.003 0.164 RESID 60 (S): N 119.752 119.752 116.553 3.199 RESID 60 (S): HA 5.136 5.136 5.471 -0.335 RESID 60 (S): CA 56.467 56.467 56.366 0.101 RESID 60 (S): CB 64.890 64.890 65.564 -0.674 RESID 60 (S): H 8.592 8.592 9.765 -1.173 RESID 61 (T): N 117.559 117.559 118.581 -1.022 RESID 61 (T): HA 4.576 4.576 4.244 0.332 RESID 61 (T): CA 61.348 61.348 61.935 -0.587 RESID 61 (T): CB 70.276 70.276 69.547 0.729 RESID 61 (T): H 9.214 9.214 8.942 0.272 RESID 62 (K): N 123.743 123.743 125.642 -1.899 RESID 62 (K): HA 5.507 5.507 4.643 0.864 RESID 62 (K): CA 54.843 54.843 55.027 -0.184 RESID 62 (K): CB 35.211 35.211 32.185 3.026 RESID 62 (K): H 8.687 8.687 8.376 0.311 RESID 63 (K): N 121.218 121.218 126.437 -5.219 RESID 63 (K): HA 4.595 4.595 4.636 -0.041 RESID 63 (K): CA 54.760 54.760 55.065 -0.305 RESID 63 (K): CB 36.712 36.712 34.264 2.448 RESID 63 (K): H 8.797 8.797 9.365 -0.568 RESID 64 (L): N 124.605 124.605 129.208 -4.603 RESID 64 (L): HA 4.920 4.920 4.963 -0.043 RESID 64 (L): CA 53.797 53.797 54.182 -0.385 RESID 64 (L): CB 43.553 43.553 42.312 1.241 RESID 64 (L): H 8.604 8.604 8.803 -0.199 RESID 65 (D): N 122.577 122.577 126.699 -4.122 RESID 65 (D): HA 4.664 4.664 5.037 -0.373 RESID 65 (D): CA 51.824 51.824 53.139 -1.315 RESID 65 (D): CB 41.277 41.277 43.217 -1.940 RESID 65 (D): H 8.455 8.455 8.147 0.308 RESID 66 (K): N 117.718 117.718 119.260 -1.542 RESID 66 (K): HA 4.052 4.052 4.013 0.039 RESID 66 (K): CA 58.116 58.116 58.880 -0.764 RESID 66 (K): CB 31.677 31.677 31.991 -0.315 RESID 66 (K): H 8.339 8.339 8.702 -0.363 RESID 67 (E): N 118.253 118.253 118.581 -0.328 RESID 67 (E): HA 4.323 4.323 4.199 0.124 RESID 67 (E): CA 56.018 56.018 57.046 -1.028 RESID 67 (E): CB 29.587 29.587 29.672 -0.085 RESID 67 (E): H 8.096 8.096 8.220 -0.124 RESID 68 (G): N 107.960 107.960 107.506 0.454 RESID 68 (G): CA 45.213 45.213 45.465 -0.251 RESID 68 (G): H 8.168 8.168 8.447 -0.279 RESID 69 (R): N 121.436 121.436 118.066 3.370 RESID 69 (R): HA 4.482 4.482 4.981 -0.499 RESID 69 (R): CA 54.229 54.229 53.042 1.187 RESID 69 (R): CB 30.399 30.399 32.473 -2.074 RESID 69 (R): H 8.590 8.590 7.610 0.980 RESID 70 (T): N 120.709 120.709 120.777 -0.068 RESID 70 (T): HA 4.298 4.298 4.499 -0.201 RESID 70 (T): CA 64.365 64.365 63.277 1.088 RESID 70 (T): CB 68.832 68.832 68.536 0.296 RESID 70 (T): H 8.822 8.822 8.751 0.071 RESID 71 (H): N 127.496 127.496 128.032 -0.536 RESID 71 (H): HA 5.138 5.138 4.759 0.379 RESID 71 (H): CA 53.948 53.948 55.562 -1.615 RESID 71 (H): CB 31.791 31.791 31.412 0.379 RESID 71 (H): H 9.384 9.384 9.694 -0.310 RESID 72 (H): N 121.684 121.684 127.251 -5.567 RESID 72 (H): HA 5.094 5.094 5.507 -0.413 RESID 72 (H): CA 54.390 54.390 54.169 0.222 RESID 72 (H): CB 33.961 33.961 31.491 2.470 RESID 72 (H): H 9.076 9.076 9.517 -0.441 RESID 73 (Y): N 121.287 121.287 123.970 -2.683 RESID 73 (Y): HA 5.305 5.305 5.001 0.304 RESID 73 (Y): CA 56.017 56.017 57.189 -1.172 RESID 73 (Y): CB 39.479 39.479 40.425 -0.946 RESID 73 (Y): H 9.305 9.305 8.834 0.471 RESID 74 (M): N 124.078 124.078 123.775 0.303 RESID 74 (M): HA 4.867 4.867 5.358 -0.491 RESID 74 (M): CA 54.701 54.701 54.355 0.346 RESID 74 (M): CB 38.007 38.007 36.954 1.053 RESID 74 (M): H 8.761 8.761 9.289 -0.528 RESID 75 (R): N 123.962 123.962 124.287 -0.325 RESID 75 (R): HA 5.471 5.471 5.580 -0.109 RESID 75 (R): CA 53.340 53.340 54.126 -0.786 RESID 75 (R): CB 34.441 34.441 32.920 1.521 RESID 75 (R): H 8.427 8.427 8.695 -0.268 RESID 76 (F): N 114.935 114.935 117.171 -2.236 RESID 76 (F): HA 4.621 4.621 5.045 -0.424 RESID 76 (F): CA 55.856 55.856 56.362 -0.506 RESID 76 (F): CB 39.167 39.167 41.527 -2.360 RESID 76 (F): H 8.296 8.296 8.789 -0.493 RESID 77 (H): N 117.830 117.830 119.831 -2.001 RESID 77 (H): HA 5.451 5.451 5.222 0.229 RESID 77 (H): CA 54.767 54.767 55.961 -1.194 RESID 77 (H): CB 31.102 31.102 31.957 -0.855 RESID 77 (H): H 9.190 9.190 9.376 -0.186 RESID 78 (V): N 114.372 114.372 123.102 -8.730 RESID 78 (V): HA 5.110 5.110 5.197 -0.087 RESID 78 (V): CA 59.653 59.653 59.342 0.311 RESID 78 (V): CB 35.073 35.073 35.387 -0.314 RESID 78 (V): H 7.860 7.860 9.326 -1.466 RESID 79 (E): N 126.076 126.076 129.563 -3.487 RESID 79 (E): HA 5.400 5.400 5.022 0.378 RESID 79 (E): CA 54.316 54.316 55.264 -0.948 RESID 79 (E): CB 34.060 34.060 31.838 2.222 RESID 79 (E): H 9.213 9.213 9.581 -0.368 RESID 80 (S): N 124.627 124.627 123.062 1.565 RESID 80 (S): HA 4.892 4.892 4.654 0.238 RESID 80 (S): CA 54.930 54.930 57.833 -2.903 RESID 80 (S): CB 67.503 67.503 64.667 2.836 RESID 80 (S): H 9.464 9.464 9.206 0.258 RESID 81 (K): N 119.240 119.240 118.978 0.262 RESID 81 (K): HA 4.000 4.000 4.181 -0.181 RESID 81 (K): CA 59.099 59.099 58.145 0.954 RESID 81 (K): CB 31.721 31.721 32.478 -0.757 RESID 81 (K): H 10.052 10.052 8.227 1.825 RESID 82 (K): N 114.688 114.688 114.897 -0.209 RESID 82 (K): HA 4.365 4.365 4.495 -0.130 RESID 82 (K): CA 56.211 56.211 55.780 0.431 RESID 82 (K): CB 36.484 36.484 35.055 1.429 RESID 82 (K): H 7.782 7.782 7.654 0.128 RESID 83 (K): N 118.992 118.992 119.621 -0.629 RESID 83 (K): HA 4.749 4.749 4.637 0.112 RESID 83 (K): CA 53.590 53.590 54.036 -0.446 RESID 83 (K): CB 39.218 39.218 36.259 2.959 RESID 83 (K): H 7.962 7.962 8.545 -0.583 RESID 84 (I): N 118.513 118.513 121.570 -3.057 RESID 84 (I): HA 4.556 4.556 4.708 -0.152 RESID 84 (I): CA 60.643 60.643 60.882 -0.239 RESID 84 (I): CB 39.946 39.946 39.168 0.778 RESID 84 (I): H 7.927 7.927 8.783 -0.856 RESID 85 (A): N 127.327 127.327 129.639 -2.312 RESID 85 (A): HA 5.048 5.048 5.091 -0.043 RESID 85 (A): CA 49.316 49.316 49.666 -0.350 RESID 85 (A): CB 24.205 24.205 23.277 0.928 RESID 85 (A): H 9.211 9.211 9.268 -0.057 RESID 86 (L): N 122.978 122.978 122.414 0.564 RESID 86 (L): HA 4.554 4.554 4.813 -0.259 RESID 86 (L): CA 53.671 53.671 52.795 0.876 RESID 86 (L): CB 44.396 44.396 45.316 -0.920 RESID 86 (L): H 8.312 8.312 8.983 -0.671 RESID 87 (V): N 127.511 127.511 125.852 1.659 RESID 87 (V): HA 4.244 4.244 4.333 -0.089 RESID 87 (V): CA 60.226 60.226 60.649 -0.423 RESID 87 (V): CB 31.609 31.609 32.510 -0.901 RESID 87 (V): H 9.017 9.017 8.934 0.083 RESID 88 (H): N 124.227 124.227 127.314 -3.087 RESID 88 (H): HA 4.687 4.687 5.141 -0.454 RESID 88 (H): CA 54.314 54.314 53.197 1.117 RESID 88 (H): CB 33.245 33.245 32.001 1.244 RESID 88 (H): H 8.104 8.104 8.883 -0.779 RESID 89 (L): N 121.992 121.992 128.600 -6.608 RESID 89 (L): HA 5.050 5.050 5.268 -0.218 RESID 89 (L): CA 52.983 52.983 53.883 -0.900 RESID 89 (L): CB 46.355 46.355 46.515 -0.160 RESID 89 (L): H 8.600 8.600 9.354 -0.754 RESID 90 (E): N 121.551 121.551 125.553 -4.002 RESID 90 (E): HA 5.253 5.253 5.658 -0.405 RESID 90 (E): CA 53.422 53.422 54.565 -1.143 RESID 90 (E): CB 33.238 33.238 33.454 -0.216 RESID 90 (E): H 8.816 8.816 9.692 -0.876 RESID 91 (A): N 128.266 128.266 127.378 0.888 RESID 91 (A): HA 5.385 5.385 5.412 -0.027 RESID 91 (A): CA 49.164 49.164 49.930 -0.766 RESID 91 (A): CB 23.227 23.227 23.126 0.101 RESID 91 (A): H 9.287 9.287 8.979 0.308 RESID 92 (K): N 121.573 121.573 120.262 1.311 RESID 92 (K): HA 4.884 4.884 5.315 -0.431 RESID 92 (K): CA 54.365 54.365 53.960 0.405 RESID 92 (K): CB 36.427 36.427 35.409 1.018 RESID 92 (K): H 9.160 9.160 8.788 0.372 RESID 93 (E): N 127.022 127.022 125.689 1.333 RESID 93 (E): HA 4.145 4.145 4.087 0.058 RESID 93 (E): CA 56.227 56.227 56.766 -0.539 RESID 93 (E): CB 30.986 30.986 30.150 0.836 RESID 93 (E): H 8.525 8.525 8.793 -0.268 RESID 94 (S): N 120.676 120.676 118.921 1.755 RESID 94 (S): HA 4.416 4.416 4.060 0.356 RESID 94 (S): CA 57.241 57.241 62.368 -5.127 RESID 94 (S): CB 63.634 63.634 63.325 0.309 RESID 94 (S): H 8.877 8.877 8.888 -0.011 RESID 95 (K): HA 4.212 4.212 4.559 -0.347 RESID 95 (K): CA 56.036 56.036 58.411 -2.375 RESID 95 (K): CB 33.113 33.113 33.539 -0.426 RESID 96 (Q): N 118.641 118.641 115.506 3.135 RESID 96 (Q): HA 4.140 4.140 4.690 -0.550 RESID 96 (Q): CA 56.338 56.338 54.422 1.916 RESID 96 (Q): CB 28.958 28.958 28.422 0.536 RESID 96 (Q): H 8.335 8.335 8.008 0.327 RESID 97 (N): N 116.545 116.545 118.315 -1.770 RESID 97 (N): HA 4.511 4.511 4.210 0.301 RESID 97 (N): CA 53.163 53.163 53.043 0.120 RESID 97 (N): CB 38.370 38.370 39.173 -0.804 RESID 97 (N): H 8.199 8.199 7.893 0.306 RESID 98 (Y): N 119.134 119.134 119.151 -0.017 RESID 98 (Y): HA 4.482 4.482 4.254 0.228 RESID 98 (Y): CA 57.458 57.458 60.130 -2.672 RESID 98 (Y): CB 38.539 38.539 38.470 0.069 RESID 98 (Y): H 7.918 7.918 8.019 -0.101 RESID 99 (Q): N 119.975 119.975 115.438 4.537 RESID 99 (Q): HA 4.440 4.440 4.656 -0.216 RESID 99 (Q): CA 53.092 53.092 52.631 0.461 RESID 99 (Q): CB 27.891 27.891 30.329 -2.438 RESID 99 (Q): H 7.992 7.992 8.000 -0.008 RESID 100 (P): HA 4.294 4.294 4.114 0.180 RESID 100 (P): CA 62.415 62.415 61.800 0.615 RESID 100 (P): CB 32.538 32.538 31.945 0.593 RESID 101 (D): N 120.964 120.964 120.869 0.095 RESID 101 (D): HA 4.654 4.654 4.412 0.242 RESID 101 (D): CA 52.845 52.845 53.014 -0.169 RESID 101 (D): CB 42.316 42.316 41.431 0.885 RESID 101 (D): H 8.225 8.225 8.784 -0.559 RESID 102 (F): N 122.913 122.913 125.519 -2.606 RESID 102 (F): HA 4.642 4.642 4.478 0.164 RESID 102 (F): CA 57.341 57.341 58.666 -1.325 RESID 102 (F): CB 38.576 38.576 37.444 1.132 RESID 102 (F): H 9.014 9.014 8.418 0.596 RESID 103 (I): N 117.131 117.131 122.932 -5.801 RESID 103 (I): HA 4.464 4.464 3.745 0.719 RESID 103 (I): CA 60.346 60.346 64.117 -3.771 RESID 103 (I): CB 39.243 39.243 38.500 0.743 RESID 103 (I): H 8.765 8.765 7.885 0.880 RESID 104 (N): N 117.264 117.264 114.652 2.612 RESID 104 (N): HA 4.913 4.913 5.181 -0.268 RESID 104 (N): CA 52.710 52.710 52.509 0.201 RESID 104 (N): CB 41.361 41.361 42.214 -0.853 RESID 104 (N): H 7.441 7.441 8.286 -0.845 RESID 105 (M): N 125.685 125.685 121.340 4.345 RESID 105 (M): HA 5.484 5.484 5.577 -0.093 RESID 105 (M): CA 56.071 56.071 55.006 1.065 RESID 105 (M): CB 34.514 34.514 35.350 -0.836 RESID 105 (M): H 9.244 9.244 8.262 0.982 RESID 106 (Y): N 125.856 125.856 119.822 6.034 RESID 106 (Y): HA 5.438 5.438 5.351 0.087 RESID 106 (Y): CA 54.552 54.552 55.071 -0.519 RESID 106 (Y): CB 40.104 40.104 40.922 -0.818 RESID 106 (Y): H 8.893 8.893 8.998 -0.105 RESID 107 (V): N 117.033 117.033 119.969 -2.936 RESID 107 (V): HA 4.957 4.957 4.524 0.433 RESID 107 (V): CA 60.008 60.008 61.065 -1.057 RESID 107 (V): CB 35.319 35.319 34.254 1.065 RESID 107 (V): H 9.041 9.041 9.151 -0.110 RESID 108 (D): N 129.995 129.995 128.592 1.403 RESID 108 (D): HA 5.240 5.240 4.934 0.306 RESID 108 (D): CA 52.975 52.975 52.067 0.908 RESID 108 (D): CB 42.245 42.245 41.767 0.478 RESID 108 (D): H 9.382 9.382 9.309 0.073 RESID 109 (V): N 129.641 129.641 126.402 3.239 RESID 109 (V): HA 4.464 4.464 4.410 0.054 RESID 109 (V): CA 58.694 58.694 58.694 -0.000 RESID 109 (V): CB 33.061 33.061 33.482 -0.421 RESID 109 (V): H 9.181 9.181 8.107 1.074 RESID 110 (P): HA 4.288 4.288 4.423 -0.135 RESID 110 (P): CA 64.107 64.107 63.458 0.649 RESID 110 (P): CB 31.557 31.557 32.195 -0.638 RESID 111 (G): N 112.873 112.873 113.251 -0.378 RESID 111 (G): CA 44.872 44.872 45.605 -0.733 RESID 111 (G): H 8.839 8.839 8.728 0.111 RESID 112 (E): N 118.157 118.157 122.086 -3.929 RESID 112 (E): HA 4.858 4.858 4.470 0.388 RESID 112 (E): CA 52.732 52.732 55.674 -2.942 RESID 112 (E): CB 31.513 31.513 31.011 0.502 RESID 112 (E): H 8.136 8.136 8.394 -0.258 RESID 113 (K): N 121.944 121.944 119.675 2.269 RESID 113 (K): HA 4.208 4.208 4.330 -0.122 RESID 113 (K): CA 55.810 55.810 55.644 0.166 RESID 113 (K): CB 32.157 32.157 33.012 -0.855 RESID 113 (K): H 8.847 8.847 8.269 0.578 RESID 114 (R): N 126.520 126.520 119.180 7.340 RESID 114 (R): HA 4.064 4.064 4.633 -0.569 RESID 114 (R): CA 57.914 57.914 56.089 1.825 RESID 114 (R): CB 30.627 30.627 30.715 -0.088 RESID 114 (R): H 8.539 8.539 8.330 0.209 RESID 115 (Y): N 128.478 128.478 128.218 0.260 RESID 115 (Y): HA 4.671 4.671 4.732 -0.061 RESID 115 (Y): CA 56.519 56.519 56.549 -0.030 RESID 115 (Y): CB 40.193 40.193 40.902 -0.709 RESID 115 (Y): H 8.333 8.333 8.867 -0.534 RESID 116 (Y): N 127.101 127.101 128.552 -1.451 RESID 116 (Y): HA 4.553 4.553 4.507 0.046 RESID 116 (Y): CA 58.502 58.502 58.285 0.217 RESID 116 (Y): CB 38.842 38.842 37.690 1.152 RESID 116 (Y): H 8.740 8.740 8.458 0.282 RESID 117 (L): N 125.574 125.574 124.810 0.764 RESID 117 (L): HA 4.394 4.394 4.205 0.189 RESID 117 (L): CA 57.384 57.384 56.578 0.805 RESID 117 (L): CB 43.272 43.272 42.973 0.299 RESID 117 (L): H 8.427 8.427 8.195 0.232 RESID 118 (I): N 118.478 118.478 118.907 -0.429 RESID 118 (I): HA 4.199 4.199 4.262 -0.063 RESID 118 (I): CA 60.074 60.074 60.276 -0.202 RESID 118 (I): CB 40.895 40.895 40.001 0.894 RESID 118 (I): H 7.983 7.983 8.094 -0.111 RESID 119 (K): N 127.589 127.589 128.056 -0.467 RESID 119 (K): HA 4.778 4.778 4.692 0.086 RESID 119 (K): CA 53.232 53.232 52.421 0.811 RESID 119 (K): CB 32.581 32.581 31.502 1.079 RESID 119 (K): H 8.550 8.550 8.790 -0.240 RESID 120 (P): HA 4.534 4.534 4.948 -0.414 RESID 120 (P): CA 62.395 62.395 62.178 0.217 RESID 120 (P): CB 32.059 32.059 32.708 -0.649 RESID 121 (K): N 122.191 122.191 121.677 0.514 RESID 121 (K): HA 4.136 4.136 3.918 0.218 RESID 121 (K): CA 55.840 55.840 56.273 -0.433 RESID 121 (K): CB 33.162 33.162 29.580 3.582 RESID 121 (K): H 8.406 8.406 8.472 -0.066 RESID 122 (L): N 122.972 122.972 120.706 2.266 RESID 122 (L): HA 4.219 4.219 4.115 0.104 RESID 122 (L): CA 54.494 54.494 54.739 -0.245 RESID 122 (L): CB 41.990 41.990 41.728 0.262 RESID 122 (L): H 8.158 8.158 7.891 0.267 RESID 123 (H): N 121.608 121.608 119.517 2.091 RESID 123 (H): HA 4.776 4.776 4.520 0.256 RESID 123 (H): CA 53.651 53.651 52.888 0.763 RESID 123 (H): CB 30.145 30.145 28.620 1.525 RESID 123 (H): H 8.172 8.172 7.863 0.309 RESID 124 (P): HA 4.085 4.085 4.409 -0.324 RESID 124 (P): CA 62.119 62.119 62.629 -0.510 RESID 124 (P): CB 33.900 33.900 32.478 1.422 RESID 125 (V): N 120.758 120.758 118.532 2.226 RESID 125 (V): HA 4.085 4.085 3.739 0.346 RESID 125 (V): CA 61.791 61.791 64.560 -2.769 RESID 125 (V): CB 32.635 32.635 31.795 0.840 RESID 125 (V): H 8.361 8.361 8.173 0.188 RESID 126 (S): N 119.450 119.450 117.231 2.219 RESID 126 (S): HA 4.417 4.417 4.457 -0.040 RESID 126 (S): CA 57.522 57.522 59.125 -1.603 RESID 126 (S): CB 63.634 63.634 62.265 1.369 RESID 126 (S): H 8.323 8.323 8.168 0.155 N HA C CA CB H RESID 3 (M): 4.574 0.277 ----- -0.450 2.306 0.002 RESID 4 (G): 6.437 ----- ----- -0.922 ----- -0.120 RESID 5 (S): ----- 0.323 ----- -0.918 2.565 ----- RESID 6 (G): ----- ----- ----- -1.609 ----- ----- RESID 7 (D): 0.714 -0.171 ----- -1.119 0.064 0.369 RESID 8 (T): -0.428 -0.161 ----- -1.598 -0.583 -0.218 RESID 9 (Q): -1.015 -0.086 ----- -0.810 -0.693 -0.866 RESID 10 (L): 0.427 -0.275 ----- -0.200 0.209 -1.453 RESID 11 (F): -3.076 -0.092 ----- -1.208 -0.149 -1.243 RESID 12 (N): -1.239 -0.147 ----- -1.149 -0.866 0.111 RESID 13 (R): -1.400 -0.066 ----- -1.073 1.512 -0.744 RESID 14 (A): 0.011 -0.036 ----- -0.233 0.796 -0.554 RESID 15 (V): 0.366 -0.386 ----- 0.513 -0.489 0.269 RESID 16 (S): -2.747 0.063 ----- -1.299 -0.441 -1.167 RESID 17 (M): -2.467 -0.203 ----- -0.445 0.801 -0.977 RESID 18 (V): 2.596 -0.485 ----- 0.330 0.860 -0.457 RESID 19 (E): -6.861 -0.376 ----- -1.456 0.281 0.023 RESID 20 (K): -0.016 -0.055 ----- 0.767 0.677 -0.331 RESID 21 (N): -0.119 0.060 ----- 0.539 0.636 -0.252 RESID 22 (K): 0.753 -0.174 ----- -0.144 0.728 0.040 RESID 23 (D): -0.213 -0.072 ----- -0.617 -0.844 -0.304 RESID 24 (I): 1.035 -0.178 ----- -2.055 -2.186 1.020 RESID 25 (R): -2.314 -0.067 ----- 0.313 0.228 -0.673 RESID 26 (S): -3.226 0.196 ----- -1.165 -0.711 -0.648 RESID 27 (L): 3.185 -0.009 ----- -0.166 0.442 -0.019 RESID 28 (L): 0.749 -0.436 ----- -0.098 1.058 -0.624 RESID 29 (Q): 2.664 -0.122 ----- -0.986 -0.258 0.309 RESID 30 (C): -3.526 -0.053 ----- 1.170 2.568 -0.870 RESID 31 (D): 0.581 -0.426 ----- -0.472 -2.942 1.137 RESID 32 (D): 11.539 0.407 ----- -1.501 -1.488 -0.809 RESID 33 (G): 2.063 ----- ----- -2.308 ----- -0.560 RESID 34 (I): ----- -0.088 ----- -0.298 -0.285 ----- RESID 35 (T): -1.961 -0.126 ----- 0.978 0.173 0.305 RESID 36 (G): -0.025 ----- ----- -0.651 ----- 0.035 RESID 37 (K): -3.620 -0.052 ----- -0.762 -0.369 -0.105 RESID 38 (E): 2.177 -0.486 ----- 1.299 -1.312 -0.404 RESID 39 (R): 8.500 -0.253 ----- 0.189 -1.413 0.422 RESID 40 (L): 3.327 -0.286 ----- -0.750 -0.793 0.197 RESID 41 (K): -2.059 -0.155 ----- 0.061 -1.431 -0.678 RESID 42 (A): -3.025 0.151 ----- -0.531 0.790 -0.164 RESID 43 (Y): -2.394 -0.211 ----- -0.254 -1.513 -1.082 RESID 44 (G): -0.441 ----- ----- 0.439 ----- 0.001 RESID 45 (E): -0.313 0.408 ----- -0.815 1.408 0.211 RESID 46 (L): -0.493 0.142 ----- -2.564 -0.317 2.211 RESID 47 (I): 4.879 0.781 ----- -3.797 0.570 0.996 RESID 48 (T): 8.389 0.054 ----- -1.073 0.305 -0.023 RESID 49 (N): 0.339 -0.101 ----- -0.468 -0.209 0.497 RESID 50 (D): 1.007 0.225 ----- -2.182 0.895 0.393 RESID 51 (K): 0.450 0.543 ----- -1.008 0.126 0.882 RESID 52 (W): 4.050 -0.243 ----- -0.713 -1.141 -0.018 RESID 53 (T): 6.317 -0.326 ----- 0.470 -0.382 -0.303 RESID 54 (R): -0.240 0.016 ----- -2.524 0.399 -0.171 RESID 55 (N): 0.566 0.122 ----- -1.984 -0.282 -0.450 RESID 56 (R): 3.597 -0.295 ----- 1.028 -0.048 -0.139 RESID 57 (P): ----- -0.285 ----- 0.649 -0.777 ----- RESID 58 (I): 1.637 0.214 ----- -1.704 1.771 -0.279 RESID 59 (V): 4.793 -0.170 ----- 0.234 -0.447 0.164 RESID 60 (S): 3.199 -0.335 ----- 0.101 -0.674 -1.173 RESID 61 (T): -1.022 0.332 ----- -0.587 0.729 0.272 RESID 62 (K): -1.899 0.864 ----- -0.184 3.026 0.311 RESID 63 (K): -5.219 -0.041 ----- -0.305 2.448 -0.568 RESID 64 (L): -4.603 -0.043 ----- -0.385 1.241 -0.199 RESID 65 (D): -4.122 -0.373 ----- -1.315 -1.940 0.308 RESID 66 (K): -1.542 0.039 ----- -0.764 -0.315 -0.363 RESID 67 (E): -0.328 0.124 ----- -1.028 -0.085 -0.124 RESID 68 (G): 0.454 ----- ----- -0.251 ----- -0.279 RESID 69 (R): 3.370 -0.499 ----- 1.187 -2.074 0.980 RESID 70 (T): -0.068 -0.201 ----- 1.088 0.296 0.071 RESID 71 (H): -0.536 0.379 ----- -1.615 0.379 -0.310 RESID 72 (H): -5.567 -0.413 ----- 0.222 2.470 -0.441 RESID 73 (Y): -2.683 0.304 ----- -1.172 -0.946 0.471 RESID 74 (M): 0.303 -0.491 ----- 0.346 1.053 -0.528 RESID 75 (R): -0.325 -0.109 ----- -0.786 1.521 -0.268 RESID 76 (F): -2.236 -0.424 ----- -0.506 -2.360 -0.493 RESID 77 (H): -2.001 0.229 ----- -1.194 -0.855 -0.186 RESID 78 (V): -8.730 -0.087 ----- 0.311 -0.314 -1.466 RESID 79 (E): -3.487 0.378 ----- -0.948 2.222 -0.368 RESID 80 (S): 1.565 0.238 ----- -2.903 2.836 0.258 RESID 81 (K): 0.262 -0.181 ----- 0.954 -0.757 1.825 RESID 82 (K): -0.209 -0.130 ----- 0.431 1.429 0.128 RESID 83 (K): -0.629 0.112 ----- -0.446 2.959 -0.583 RESID 84 (I): -3.057 -0.152 ----- -0.239 0.778 -0.856 RESID 85 (A): -2.312 -0.043 ----- -0.350 0.928 -0.057 RESID 86 (L): 0.564 -0.259 ----- 0.876 -0.920 -0.671 RESID 87 (V): 1.659 -0.089 ----- -0.423 -0.901 0.083 RESID 88 (H): -3.087 -0.454 ----- 1.117 1.244 -0.779 RESID 89 (L): -6.608 -0.218 ----- -0.900 -0.160 -0.754 RESID 90 (E): -4.002 -0.405 ----- -1.143 -0.216 -0.876 RESID 91 (A): 0.888 -0.027 ----- -0.766 0.101 0.308 RESID 92 (K): 1.311 -0.431 ----- 0.405 1.018 0.372 RESID 93 (E): 1.333 0.058 ----- -0.539 0.836 -0.268 RESID 94 (S): 1.755 0.356 ----- -5.127 0.309 -0.011 RESID 95 (K): ----- -0.347 ----- -2.375 -0.426 ----- RESID 96 (Q): 3.135 -0.550 ----- 1.916 0.536 0.327 RESID 97 (N): -1.770 0.301 ----- 0.120 -0.804 0.306 RESID 98 (Y): -0.017 0.228 ----- -2.672 0.069 -0.101 RESID 99 (Q): 4.537 -0.216 ----- 0.461 -2.438 -0.008 RESID 100 (P): ----- 0.180 ----- 0.615 0.593 ----- RESID 101 (D): 0.095 0.242 ----- -0.169 0.885 -0.559 RESID 102 (F): -2.606 0.164 ----- -1.325 1.132 0.596 RESID 103 (I): -5.801 0.719 ----- -3.771 0.743 0.880 RESID 104 (N): 2.612 -0.268 ----- 0.201 -0.853 -0.845 RESID 105 (M): 4.345 -0.093 ----- 1.065 -0.836 0.982 RESID 106 (Y): 6.034 0.087 ----- -0.519 -0.818 -0.105 RESID 107 (V): -2.936 0.433 ----- -1.057 1.065 -0.110 RESID 108 (D): 1.403 0.306 ----- 0.908 0.478 0.073 RESID 109 (V): 3.239 0.054 ----- -0.000 -0.421 1.074 RESID 110 (P): ----- -0.135 ----- 0.649 -0.638 ----- RESID 111 (G): -0.378 ----- ----- -0.733 ----- 0.111 RESID 112 (E): -3.929 0.388 ----- -2.942 0.502 -0.258 RESID 113 (K): 2.269 -0.122 ----- 0.166 -0.855 0.578 RESID 114 (R): 7.340 -0.569 ----- 1.825 -0.088 0.209 RESID 115 (Y): 0.260 -0.061 ----- -0.030 -0.709 -0.534 RESID 116 (Y): -1.451 0.046 ----- 0.217 1.152 0.282 RESID 117 (L): 0.764 0.189 ----- 0.805 0.299 0.232 RESID 118 (I): -0.429 -0.063 ----- -0.202 0.894 -0.111 RESID 119 (K): -0.467 0.086 ----- 0.811 1.079 -0.240 RESID 120 (P): ----- -0.414 ----- 0.217 -0.649 ----- RESID 121 (K): 0.514 0.218 ----- -0.433 3.582 -0.066 RESID 122 (L): 2.266 0.104 ----- -0.245 0.262 0.267 RESID 123 (H): 2.091 0.256 ----- 0.763 1.525 0.309 RESID 124 (P): ----- -0.324 ----- -0.510 1.422 ----- RESID 125 (V): 2.226 0.346 ----- -2.769 0.840 0.188 RESID 126 (S): 2.219 -0.040 ----- -1.603 1.369 0.155 DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 116 Average Difference: -0.182 +/- 3.265 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 132 Average Difference: -0.006 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 125 Average Difference: 0.525 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 118 Average Difference: -0.202 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 116 Average Difference: 0.085 +/- 0.605 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 123.660 -0.845 RESID 2 (A): HA 4.293 4.293 4.944 -0.651 RESID 2 (A): CA 52.085 52.085 52.851 -0.766 RESID 2 (A): CB 19.067 19.067 18.927 0.140 RESID 2 (A): H 8.102 8.102 8.428 -0.326 RESID 3 (M): N 119.897 119.897 121.755 -1.858 RESID 3 (M): HA 4.401 4.401 4.658 -0.257 RESID 3 (M): CA 55.339 55.339 55.441 -0.101 RESID 3 (M): CB 32.938 32.938 33.058 -0.120 RESID 3 (M): H 8.501 8.501 8.913 -0.412 RESID 4 (G): N 110.174 110.174 107.132 3.042 RESID 4 (G): CA 44.706 44.706 45.107 -0.401 RESID 4 (G): H 8.498 8.498 8.587 -0.089 RESID 5 (S): HA 4.368 4.368 4.363 0.005 RESID 5 (S): CA 58.467 58.467 58.305 0.162 RESID 5 (S): CB 63.530 63.530 62.351 1.179 RESID 6 (G): CA 45.983 45.983 47.913 -1.930 RESID 7 (D): N 122.649 122.649 121.763 0.886 RESID 7 (D): HA 4.375 4.375 4.526 -0.151 RESID 7 (D): CA 56.523 56.523 56.920 -0.397 RESID 7 (D): CB 40.235 40.235 39.686 0.549 RESID 7 (D): H 8.457 8.457 7.958 0.499 RESID 8 (T): N 116.751 116.751 116.807 -0.056 RESID 8 (T): HA 3.853 3.853 3.966 -0.113 RESID 8 (T): CA 66.104 66.104 67.062 -0.958 RESID 8 (T): CB 68.047 68.047 68.431 -0.384 RESID 8 (T): H 8.128 8.128 8.114 0.014 RESID 9 (Q): N 120.186 120.186 121.340 -1.154 RESID 9 (Q): HA 4.038 4.038 4.192 -0.154 RESID 9 (Q): CA 58.699 58.699 59.238 -0.539 RESID 9 (Q): CB 28.100 28.100 28.804 -0.704 RESID 9 (Q): H 7.831 7.831 8.909 -1.078 RESID 10 (L): N 120.735 120.735 120.707 0.028 RESID 10 (L): HA 3.917 3.917 4.130 -0.213 RESID 10 (L): CA 58.126 58.126 58.039 0.087 RESID 10 (L): CB 41.935 41.935 41.747 0.188 RESID 10 (L): H 7.670 7.670 9.041 -1.371 RESID 11 (F): N 117.802 117.802 120.590 -2.788 RESID 11 (F): HA 3.821 3.821 3.674 0.147 RESID 11 (F): CA 60.224 60.224 62.208 -1.984 RESID 11 (F): CB 38.798 38.798 38.855 -0.057 RESID 11 (F): H 7.939 7.939 9.277 -1.338 RESID 12 (N): N 117.152 117.152 117.782 -0.630 RESID 12 (N): HA 3.868 3.868 4.141 -0.273 RESID 12 (N): CA 55.410 55.410 56.775 -1.365 RESID 12 (N): CB 37.188 37.188 38.241 -1.053 RESID 12 (N): H 8.562 8.562 8.009 0.553 RESID 13 (R): N 119.825 119.825 120.785 -0.960 RESID 13 (R): HA 3.914 3.914 4.032 -0.118 RESID 13 (R): CA 58.623 58.623 59.457 -0.834 RESID 13 (R): CB 31.719 31.719 30.257 1.462 RESID 13 (R): H 8.006 8.006 8.660 -0.654 RESID 14 (A): N 122.749 122.749 123.141 -0.392 RESID 14 (A): HA 3.938 3.938 4.116 -0.178 RESID 14 (A): CA 54.976 54.976 55.092 -0.116 RESID 14 (A): CB 19.446 19.446 18.525 0.921 RESID 14 (A): H 8.163 8.163 8.807 -0.644 RESID 15 (V): N 118.460 118.460 118.643 -0.183 RESID 15 (V): HA 3.219 3.219 3.596 -0.377 RESID 15 (V): CA 66.611 66.611 65.263 1.348 RESID 15 (V): CB 30.889 30.889 30.291 0.598 RESID 15 (V): H 8.718 8.718 8.374 0.344 RESID 16 (S): N 113.102 113.102 115.334 -2.232 RESID 16 (S): HA 4.144 4.144 4.053 0.091 RESID 16 (S): CA 60.888 60.888 61.624 -0.736 RESID 16 (S): CB 62.503 62.503 62.889 -0.386 RESID 16 (S): H 7.243 7.243 7.848 -0.605 RESID 17 (M): N 117.447 117.447 119.736 -2.289 RESID 17 (M): HA 3.875 3.875 4.082 -0.207 RESID 17 (M): CA 58.575 58.575 58.842 -0.267 RESID 17 (M): CB 33.489 33.489 33.037 0.452 RESID 17 (M): H 7.232 7.232 7.542 -0.310 RESID 18 (V): N 117.842 117.842 114.247 3.595 RESID 18 (V): HA 3.357 3.357 3.869 -0.512 RESID 18 (V): CA 66.065 66.065 65.519 0.546 RESID 18 (V): CB 31.686 31.686 31.514 0.172 RESID 18 (V): H 7.678 7.678 8.259 -0.581 RESID 19 (E): N 113.150 113.150 119.862 -6.712 RESID 19 (E): HA 3.618 3.618 3.930 -0.312 RESID 19 (E): CA 58.198 58.198 59.562 -1.364 RESID 19 (E): CB 29.786 29.786 29.596 0.189 RESID 19 (E): H 8.378 8.378 8.243 0.135 RESID 20 (K): N 114.076 114.076 113.578 0.498 RESID 20 (K): HA 4.243 4.243 4.322 -0.079 RESID 20 (K): CA 55.725 55.725 54.423 1.302 RESID 20 (K): CB 33.032 33.032 32.110 0.922 RESID 20 (K): H 7.072 7.072 7.405 -0.333 RESID 21 (N): N 121.025 121.025 121.029 -0.004 RESID 21 (N): HA 4.555 4.555 4.439 0.116 RESID 21 (N): CA 53.766 53.766 53.222 0.544 RESID 21 (N): CB 39.835 39.835 39.535 0.300 RESID 21 (N): H 7.230 7.230 7.465 -0.235 RESID 22 (K): N 128.112 128.112 126.944 1.168 RESID 22 (K): HA 3.698 3.698 3.876 -0.178 RESID 22 (K): CA 59.519 59.519 59.465 0.054 RESID 22 (K): CB 32.140 32.140 31.462 0.678 RESID 22 (K): H 8.846 8.846 8.780 0.066 RESID 23 (D): N 120.250 120.250 120.663 -0.413 RESID 23 (D): HA 4.297 4.297 4.361 -0.064 RESID 23 (D): CA 56.787 56.787 57.265 -0.478 RESID 23 (D): CB 39.444 39.444 40.630 -1.186 RESID 23 (D): H 7.731 7.731 7.767 -0.036 RESID 24 (I): N 121.988 121.988 121.081 0.907 RESID 24 (I): HA 3.219 3.219 3.395 -0.176 RESID 24 (I): CA 63.375 63.375 65.465 -2.090 RESID 24 (I): CB 35.424 35.424 37.567 -2.143 RESID 24 (I): H 8.431 8.431 7.897 0.534 RESID 25 (R): N 118.181 118.181 120.372 -2.191 RESID 25 (R): HA 3.810 3.810 3.851 -0.041 RESID 25 (R): CA 60.546 60.546 60.355 0.191 RESID 25 (R): CB 30.205 30.205 29.838 0.367 RESID 25 (R): H 8.206 8.206 8.798 -0.592 RESID 26 (S): N 112.549 112.549 115.557 -3.008 RESID 26 (S): HA 4.373 4.373 4.183 0.190 RESID 26 (S): CA 61.040 61.040 62.399 -1.359 RESID 26 (S): CB 62.096 62.096 63.017 -0.921 RESID 26 (S): H 7.518 7.518 7.655 -0.137 RESID 27 (L): N 125.275 125.275 122.802 2.473 RESID 27 (L): HA 4.013 4.013 4.064 -0.051 RESID 27 (L): CA 57.652 57.652 57.576 0.076 RESID 27 (L): CB 42.548 42.548 42.165 0.383 RESID 27 (L): H 8.050 8.050 7.985 0.065 RESID 28 (L): N 114.725 114.725 114.532 0.193 RESID 28 (L): HA 3.863 3.863 4.285 -0.422 RESID 28 (L): CA 54.299 54.299 54.854 -0.555 RESID 28 (L): CB 42.874 42.874 41.340 1.534 RESID 28 (L): H 8.010 8.010 8.596 -0.586 RESID 29 (Q): N 116.444 116.444 114.311 2.133 RESID 29 (Q): HA 3.854 3.854 3.988 -0.134 RESID 29 (Q): CA 55.652 55.652 56.249 -0.597 RESID 29 (Q): CB 25.300 25.300 25.330 -0.030 RESID 29 (Q): H 7.972 7.972 8.060 -0.088 RESID 30 (C): N 116.363 116.363 120.525 -4.162 RESID 30 (C): HA 4.133 4.133 4.154 -0.021 RESID 30 (C): CA 61.559 61.559 59.658 1.901 RESID 30 (C): CB 27.701 27.701 26.235 1.466 RESID 30 (C): H 7.847 7.847 9.028 -1.181 RESID 31 (D): N 125.091 125.091 126.013 -0.922 RESID 31 (D): HA 4.598 4.598 4.689 -0.091 RESID 31 (D): CA 52.428 52.428 54.498 -2.070 RESID 31 (D): CB 39.156 39.156 41.107 -1.951 RESID 31 (D): H 9.918 9.918 8.678 1.240 RESID 32 (D): N 124.593 124.593 119.532 5.061 RESID 32 (D): HA 5.131 5.131 4.245 0.886 RESID 32 (D): CA 52.190 52.190 56.065 -3.875 RESID 32 (D): CB 41.542 41.542 39.921 1.621 RESID 32 (D): H 7.532 7.532 7.949 -0.417 RESID 33 (G): N 109.888 109.888 113.508 -3.620 RESID 33 (G): CA 44.840 44.840 45.391 -0.551 RESID 33 (G): H 7.912 7.912 8.978 -1.066 RESID 34 (I): HA 3.978 3.978 4.002 -0.024 RESID 34 (I): CA 63.210 63.210 63.805 -0.595 RESID 34 (I): CB 38.027 38.027 38.652 -0.625 RESID 35 (T): N 109.823 109.823 112.394 -2.571 RESID 35 (T): HA 4.291 4.291 4.462 -0.171 RESID 35 (T): CA 61.511 61.511 60.864 0.647 RESID 35 (T): CB 68.374 68.374 68.924 -0.549 RESID 35 (T): H 7.995 7.995 7.887 0.108 RESID 36 (G): N 109.916 109.916 109.671 0.245 RESID 36 (G): CA 44.282 44.282 44.703 -0.421 RESID 36 (G): H 7.564 7.564 7.673 -0.109 RESID 37 (K): N 119.833 119.833 120.963 -1.130 RESID 37 (K): HA 4.442 4.442 4.843 -0.401 RESID 37 (K): CA 54.520 54.520 55.482 -0.962 RESID 37 (K): CB 33.208 33.208 33.952 -0.744 RESID 37 (K): H 8.236 8.236 8.321 -0.085 RESID 38 (E): N 125.697 125.697 124.468 1.229 RESID 38 (E): HA 3.907 3.907 4.482 -0.575 RESID 38 (E): CA 56.731 56.731 55.241 1.490 RESID 38 (E): CB 29.779 29.779 32.134 -2.355 RESID 38 (E): H 8.175 8.175 8.646 -0.471 RESID 39 (R): N 128.738 128.738 123.810 4.928 RESID 39 (R): HA 4.260 4.260 4.266 -0.005 RESID 39 (R): CA 55.343 55.343 55.868 -0.525 RESID 39 (R): CB 29.529 29.529 30.454 -0.925 RESID 39 (R): H 8.920 8.920 8.576 0.344 RESID 40 (L): N 127.659 127.659 124.872 2.787 RESID 40 (L): HA 4.488 4.488 4.207 0.281 RESID 40 (L): CA 53.848 53.848 55.611 -1.763 RESID 40 (L): CB 42.333 42.333 42.105 0.228 RESID 40 (L): H 8.670 8.670 8.471 0.199 RESID 41 (K): N 121.136 121.136 124.275 -3.139 RESID 41 (K): HA 4.647 4.647 4.667 -0.020 RESID 41 (K): CA 55.062 55.062 54.813 0.249 RESID 41 (K): CB 35.064 35.064 35.829 -0.765 RESID 41 (K): H 8.273 8.273 8.037 0.236 RESID 42 (A): N 123.758 123.758 125.506 -1.748 RESID 42 (A): HA 5.605 5.605 5.251 0.354 RESID 42 (A): CA 50.529 50.529 50.802 -0.273 RESID 42 (A): CB 22.577 22.577 22.401 0.176 RESID 42 (A): H 8.488 8.488 8.493 -0.005 RESID 43 (Y): N 116.716 116.716 119.020 -2.304 RESID 43 (Y): HA 4.758 4.758 4.838 -0.080 RESID 43 (Y): CA 55.975 55.975 56.046 -0.071 RESID 43 (Y): CB 38.409 38.409 39.537 -1.128 RESID 43 (Y): H 8.123 8.123 9.182 -1.059 RESID 44 (G): N 106.591 106.591 106.996 -0.405 RESID 44 (G): CA 45.172 45.172 44.617 0.555 RESID 44 (G): H 8.663 8.663 8.629 0.034 RESID 45 (E): N 118.850 118.850 120.052 -1.202 RESID 45 (E): HA 4.310 4.310 3.855 0.455 RESID 45 (E): CA 56.286 56.286 57.392 -1.106 RESID 45 (E): CB 31.304 31.304 30.026 1.278 RESID 45 (E): H 8.287 8.287 8.108 0.179 RESID 46 (L): N 124.692 124.692 123.906 0.786 RESID 46 (L): HA 4.361 4.361 4.209 0.152 RESID 46 (L): CA 54.967 54.967 57.299 -2.332 RESID 46 (L): CB 41.980 41.980 42.086 -0.105 RESID 46 (L): H 9.010 9.010 8.293 0.717 RESID 47 (I): N 123.302 123.302 114.924 8.378 RESID 47 (I): HA 4.272 4.272 3.864 0.408 RESID 47 (I): CA 60.399 60.399 63.561 -3.162 RESID 47 (I): CB 38.676 38.676 36.959 1.717 RESID 47 (I): H 8.407 8.407 7.840 0.567 RESID 48 (T): N 117.749 117.749 113.999 3.750 RESID 48 (T): HA 4.330 4.330 3.943 0.387 RESID 48 (T): CA 61.234 61.234 65.524 -4.290 RESID 48 (T): CB 69.327 69.327 68.522 0.805 RESID 48 (T): H 8.183 8.183 7.768 0.415 RESID 49 (N): N 120.102 120.102 116.703 3.399 RESID 49 (N): HA 4.585 4.585 4.521 0.064 RESID 49 (N): CA 53.193 53.193 53.657 -0.464 RESID 49 (N): CB 38.261 38.261 38.497 -0.236 RESID 49 (N): H 8.418 8.418 7.600 0.818 RESID 50 (D): N 119.783 119.783 120.120 -0.337 RESID 50 (D): HA 4.454 4.454 4.354 0.100 RESID 50 (D): CA 53.950 53.950 56.305 -2.355 RESID 50 (D): CB 41.231 41.231 40.780 0.451 RESID 50 (D): H 8.096 8.096 7.868 0.228 RESID 51 (K): N 120.547 120.547 117.977 2.570 RESID 51 (K): HA 4.017 4.017 3.883 0.134 RESID 51 (K): CA 56.633 56.633 57.007 -0.374 RESID 51 (K): CB 32.052 32.052 32.897 -0.845 RESID 51 (K): H 8.173 8.173 7.445 0.728 RESID 52 (W): N 120.062 120.062 117.082 2.980 RESID 52 (W): HA 4.617 4.617 4.971 -0.354 RESID 52 (W): CA 57.045 57.045 56.237 0.808 RESID 52 (W): CB 29.251 29.251 30.316 -1.065 RESID 52 (W): H 8.094 8.094 7.188 0.906 RESID 53 (T): N 115.770 115.770 115.224 0.546 RESID 53 (T): HA 4.262 4.262 4.134 0.128 RESID 53 (T): CA 61.625 61.625 64.085 -2.460 RESID 53 (T): CB 69.153 69.153 68.266 0.887 RESID 53 (T): H 7.789 7.789 7.703 0.086 RESID 54 (R): N 122.136 122.136 119.537 2.599 RESID 54 (R): HA 4.133 4.133 3.820 0.313 RESID 54 (R): CA 56.038 56.038 57.099 -1.061 RESID 54 (R): CB 30.441 30.441 28.069 2.373 RESID 54 (R): H 8.191 8.191 8.027 0.164 RESID 55 (N): N 117.842 117.842 117.769 0.073 RESID 55 (N): HA 4.713 4.713 4.412 0.301 RESID 55 (N): CA 52.873 52.873 55.605 -2.732 RESID 55 (N): CB 38.769 38.769 38.841 -0.072 RESID 55 (N): H 8.205 8.205 8.529 -0.324 RESID 56 (R): N 121.615 121.615 118.568 3.047 RESID 56 (R): HA 4.542 4.542 4.930 -0.388 RESID 56 (R): CA 53.765 53.765 52.540 1.225 RESID 56 (R): CB 30.009 30.009 29.759 0.251 RESID 56 (R): H 8.246 8.246 7.946 0.300 RESID 57 (P): HA 4.273 4.273 4.596 -0.323 RESID 57 (P): CA 62.424 62.424 61.325 1.099 RESID 57 (P): CB 31.987 31.987 32.640 -0.653 RESID 58 (I): N 122.700 122.700 120.611 2.089 RESID 58 (I): HA 4.089 4.089 4.293 -0.204 RESID 58 (I): CA 60.655 60.655 62.298 -1.643 RESID 58 (I): CB 37.111 37.111 36.094 1.017 RESID 58 (I): H 8.098 8.098 8.359 -0.261 RESID 59 (V): N 124.097 124.097 122.119 1.978 RESID 59 (V): HA 4.549 4.549 4.759 -0.210 RESID 59 (V): CA 59.613 59.613 60.129 -0.516 RESID 59 (V): CB 34.980 34.980 35.392 -0.412 RESID 59 (V): H 8.167 8.167 8.692 -0.525 RESID 60 (S): N 119.752 119.752 121.628 -1.876 RESID 60 (S): HA 5.136 5.136 5.208 -0.072 RESID 60 (S): CA 56.467 56.467 56.162 0.305 RESID 60 (S): CB 64.890 64.890 63.194 1.696 RESID 60 (S): H 8.592 8.592 10.052 -1.460 RESID 61 (T): N 117.559 117.559 118.035 -0.476 RESID 61 (T): HA 4.576 4.576 4.286 0.290 RESID 61 (T): CA 61.348 61.348 62.517 -1.169 RESID 61 (T): CB 70.276 70.276 69.548 0.728 RESID 61 (T): H 9.214 9.214 8.541 0.673 RESID 62 (K): N 123.743 123.743 125.185 -1.442 RESID 62 (K): HA 5.507 5.507 4.948 0.559 RESID 62 (K): CA 54.843 54.843 54.768 0.075 RESID 62 (K): CB 35.211 35.211 33.069 2.142 RESID 62 (K): H 8.687 8.687 8.414 0.273 RESID 63 (K): N 121.218 121.218 125.958 -4.740 RESID 63 (K): HA 4.595 4.595 4.629 -0.034 RESID 63 (K): CA 54.760 54.760 55.251 -0.491 RESID 63 (K): CB 36.712 36.712 34.865 1.847 RESID 63 (K): H 8.797 8.797 9.219 -0.422 RESID 64 (L): N 124.605 124.605 129.398 -4.793 RESID 64 (L): HA 4.920 4.920 4.545 0.375 RESID 64 (L): CA 53.797 53.797 54.100 -0.303 RESID 64 (L): CB 43.553 43.553 41.562 1.990 RESID 64 (L): H 8.604 8.604 8.894 -0.290 RESID 65 (D): N 122.577 122.577 125.233 -2.656 RESID 65 (D): HA 4.664 4.664 4.893 -0.229 RESID 65 (D): CA 51.824 51.824 53.647 -1.823 RESID 65 (D): CB 41.277 41.277 42.863 -1.586 RESID 65 (D): H 8.455 8.455 7.820 0.635 RESID 66 (K): N 117.718 117.718 119.296 -1.578 RESID 66 (K): HA 4.052 4.052 4.008 0.044 RESID 66 (K): CA 58.116 58.116 58.641 -0.525 RESID 66 (K): CB 31.677 31.677 31.827 -0.150 RESID 66 (K): H 8.339 8.339 8.684 -0.345 RESID 67 (E): N 118.253 118.253 119.290 -1.037 RESID 67 (E): HA 4.323 4.323 4.170 0.153 RESID 67 (E): CA 56.018 56.018 57.414 -1.396 RESID 67 (E): CB 29.587 29.587 29.713 -0.126 RESID 67 (E): H 8.096 8.096 8.045 0.051 RESID 68 (G): N 107.960 107.960 105.915 2.045 RESID 68 (G): CA 45.213 45.213 45.760 -0.547 RESID 68 (G): H 8.168 8.168 8.610 -0.442 RESID 69 (R): N 121.436 121.436 118.960 2.476 RESID 69 (R): HA 4.482 4.482 4.980 -0.498 RESID 69 (R): CA 54.229 54.229 52.745 1.484 RESID 69 (R): CB 30.399 30.399 31.653 -1.254 RESID 69 (R): H 8.590 8.590 7.512 1.078 RESID 70 (T): N 120.709 120.709 120.528 0.181 RESID 70 (T): HA 4.298 4.298 4.362 -0.064 RESID 70 (T): CA 64.365 64.365 62.897 1.468 RESID 70 (T): CB 68.832 68.832 68.612 0.220 RESID 70 (T): H 8.822 8.822 8.301 0.521 RESID 71 (H): N 127.496 127.496 127.996 -0.500 RESID 71 (H): HA 5.138 5.138 4.739 0.399 RESID 71 (H): CA 53.948 53.948 55.678 -1.730 RESID 71 (H): CB 31.791 31.791 31.417 0.374 RESID 71 (H): H 9.384 9.384 9.765 -0.381 RESID 72 (H): N 121.684 121.684 127.157 -5.473 RESID 72 (H): HA 5.094 5.094 5.408 -0.314 RESID 72 (H): CA 54.390 54.390 53.943 0.447 RESID 72 (H): CB 33.961 33.961 31.482 2.479 RESID 72 (H): H 9.076 9.076 9.459 -0.383 RESID 73 (Y): N 121.287 121.287 124.317 -3.030 RESID 73 (Y): HA 5.305 5.305 5.015 0.290 RESID 73 (Y): CA 56.017 56.017 57.156 -1.139 RESID 73 (Y): CB 39.479 39.479 38.833 0.646 RESID 73 (Y): H 9.305 9.305 8.871 0.434 RESID 74 (M): N 124.078 124.078 124.890 -0.812 RESID 74 (M): HA 4.867 4.867 5.584 -0.717 RESID 74 (M): CA 54.701 54.701 54.082 0.619 RESID 74 (M): CB 38.007 38.007 36.370 1.637 RESID 74 (M): H 8.761 8.761 9.545 -0.784 RESID 75 (R): N 123.962 123.962 124.025 -0.063 RESID 75 (R): HA 5.471 5.471 5.708 -0.237 RESID 75 (R): CA 53.340 53.340 54.179 -0.839 RESID 75 (R): CB 34.441 34.441 33.385 1.056 RESID 75 (R): H 8.427 8.427 8.415 0.012 RESID 76 (F): N 114.935 114.935 116.406 -1.471 RESID 76 (F): HA 4.621 4.621 5.129 -0.508 RESID 76 (F): CA 55.856 55.856 56.774 -0.918 RESID 76 (F): CB 39.167 39.167 41.559 -2.392 RESID 76 (F): H 8.296 8.296 8.790 -0.494 RESID 77 (H): N 117.830 117.830 119.511 -1.681 RESID 77 (H): HA 5.451 5.451 5.594 -0.143 RESID 77 (H): CA 54.767 54.767 55.371 -0.604 RESID 77 (H): CB 31.102 31.102 32.727 -1.625 RESID 77 (H): H 9.190 9.190 9.666 -0.476 RESID 78 (V): N 114.372 114.372 118.086 -3.714 RESID 78 (V): HA 5.110 5.110 5.026 0.084 RESID 78 (V): CA 59.653 59.653 59.003 0.650 RESID 78 (V): CB 35.073 35.073 35.814 -0.741 RESID 78 (V): H 7.860 7.860 9.382 -1.522 RESID 79 (E): N 126.076 126.076 123.669 2.407 RESID 79 (E): HA 5.400 5.400 4.886 0.514 RESID 79 (E): CA 54.316 54.316 55.313 -0.997 RESID 79 (E): CB 34.060 34.060 31.340 2.720 RESID 79 (E): H 9.213 9.213 9.107 0.106 RESID 80 (S): N 124.627 124.627 122.429 2.198 RESID 80 (S): HA 4.892 4.892 4.589 0.303 RESID 80 (S): CA 54.930 54.930 56.827 -1.897 RESID 80 (S): CB 67.503 67.503 64.252 3.251 RESID 80 (S): H 9.464 9.464 9.122 0.342 RESID 81 (K): N 119.240 119.240 120.816 -1.576 RESID 81 (K): HA 4.000 4.000 4.161 -0.161 RESID 81 (K): CA 59.099 59.099 58.621 0.478 RESID 81 (K): CB 31.721 31.721 32.323 -0.602 RESID 81 (K): H 10.052 10.052 8.428 1.624 RESID 82 (K): N 114.688 114.688 114.579 0.109 RESID 82 (K): HA 4.365 4.365 4.437 -0.072 RESID 82 (K): CA 56.211 56.211 56.250 -0.039 RESID 82 (K): CB 36.484 36.484 34.010 2.474 RESID 82 (K): H 7.782 7.782 8.258 -0.476 RESID 83 (K): N 118.992 118.992 118.741 0.251 RESID 83 (K): HA 4.749 4.749 4.683 0.066 RESID 83 (K): CA 53.590 53.590 54.515 -0.925 RESID 83 (K): CB 39.218 39.218 36.569 2.648 RESID 83 (K): H 7.962 7.962 7.602 0.360 RESID 84 (I): N 118.513 118.513 120.127 -1.614 RESID 84 (I): HA 4.556 4.556 4.751 -0.195 RESID 84 (I): CA 60.643 60.643 60.395 0.248 RESID 84 (I): CB 39.946 39.946 39.402 0.544 RESID 84 (I): H 7.927 7.927 8.542 -0.615 RESID 85 (A): N 127.327 127.327 130.026 -2.699 RESID 85 (A): HA 5.048 5.048 5.127 -0.079 RESID 85 (A): CA 49.316 49.316 49.751 -0.435 RESID 85 (A): CB 24.205 24.205 22.853 1.352 RESID 85 (A): H 9.211 9.211 9.212 -0.001 RESID 86 (L): N 122.978 122.978 122.912 0.066 RESID 86 (L): HA 4.554 4.554 4.731 -0.177 RESID 86 (L): CA 53.671 53.671 53.032 0.639 RESID 86 (L): CB 44.396 44.396 45.233 -0.837 RESID 86 (L): H 8.312 8.312 9.032 -0.720 RESID 87 (V): N 127.511 127.511 125.770 1.741 RESID 87 (V): HA 4.244 4.244 4.465 -0.221 RESID 87 (V): CA 60.226 60.226 60.435 -0.209 RESID 87 (V): CB 31.609 31.609 33.093 -1.484 RESID 87 (V): H 9.017 9.017 8.890 0.127 RESID 88 (H): N 124.227 124.227 127.096 -2.869 RESID 88 (H): HA 4.687 4.687 5.202 -0.515 RESID 88 (H): CA 54.314 54.314 52.855 1.459 RESID 88 (H): CB 33.245 33.245 32.477 0.767 RESID 88 (H): H 8.104 8.104 8.741 -0.637 RESID 89 (L): N 121.992 121.992 128.886 -6.894 RESID 89 (L): HA 5.050 5.050 5.090 -0.040 RESID 89 (L): CA 52.983 52.983 53.521 -0.538 RESID 89 (L): CB 46.355 46.355 46.525 -0.170 RESID 89 (L): H 8.600 8.600 9.707 -1.107 RESID 90 (E): N 121.551 121.551 125.408 -3.857 RESID 90 (E): HA 5.253 5.253 5.782 -0.529 RESID 90 (E): CA 53.422 53.422 54.418 -0.996 RESID 90 (E): CB 33.238 33.238 33.276 -0.038 RESID 90 (E): H 8.816 8.816 9.550 -0.734 RESID 91 (A): N 128.266 128.266 127.352 0.914 RESID 91 (A): HA 5.385 5.385 5.377 0.008 RESID 91 (A): CA 49.164 49.164 49.892 -0.728 RESID 91 (A): CB 23.227 23.227 23.119 0.108 RESID 91 (A): H 9.287 9.287 8.936 0.351 RESID 92 (K): N 121.573 121.573 119.386 2.187 RESID 92 (K): HA 4.884 4.884 5.211 -0.327 RESID 92 (K): CA 54.365 54.365 53.767 0.598 RESID 92 (K): CB 36.427 36.427 35.194 1.233 RESID 92 (K): H 9.160 9.160 8.953 0.207 RESID 93 (E): N 127.022 127.022 126.966 0.056 RESID 93 (E): HA 4.145 4.145 4.163 -0.018 RESID 93 (E): CA 56.227 56.227 56.460 -0.233 RESID 93 (E): CB 30.986 30.986 29.800 1.186 RESID 93 (E): H 8.525 8.525 9.170 -0.645 RESID 94 (S): N 120.676 120.676 120.834 -0.158 RESID 94 (S): HA 4.416 4.416 4.089 0.327 RESID 94 (S): CA 57.241 57.241 62.183 -4.942 RESID 94 (S): CB 63.634 63.634 63.556 0.077 RESID 94 (S): H 8.877 8.877 8.373 0.504 RESID 95 (K): HA 4.212 4.212 4.454 -0.242 RESID 95 (K): CA 56.036 56.036 57.664 -1.628 RESID 95 (K): CB 33.113 33.113 32.771 0.342 RESID 96 (Q): N 118.641 118.641 116.880 1.761 RESID 96 (Q): HA 4.140 4.140 4.285 -0.145 RESID 96 (Q): CA 56.338 56.338 55.263 1.075 RESID 96 (Q): CB 28.958 28.958 29.264 -0.306 RESID 96 (Q): H 8.335 8.335 7.922 0.413 RESID 97 (N): N 116.545 116.545 118.503 -1.958 RESID 97 (N): HA 4.511 4.511 4.431 0.080 RESID 97 (N): CA 53.163 53.163 52.806 0.357 RESID 97 (N): CB 38.370 38.370 39.118 -0.748 RESID 97 (N): H 8.199 8.199 7.836 0.363 RESID 98 (Y): N 119.134 119.134 120.879 -1.745 RESID 98 (Y): HA 4.482 4.482 4.219 0.263 RESID 98 (Y): CA 57.458 57.458 59.966 -2.508 RESID 98 (Y): CB 38.539 38.539 38.606 -0.067 RESID 98 (Y): H 7.918 7.918 8.387 -0.469 RESID 99 (Q): N 119.975 119.975 117.756 2.219 RESID 99 (Q): HA 4.440 4.440 4.622 -0.182 RESID 99 (Q): CA 53.092 53.092 52.442 0.650 RESID 99 (Q): CB 27.891 27.891 28.305 -0.414 RESID 99 (Q): H 7.992 7.992 7.753 0.238 RESID 100 (P): HA 4.294 4.294 4.151 0.143 RESID 100 (P): CA 62.415 62.415 61.983 0.432 RESID 100 (P): CB 32.538 32.538 31.904 0.634 RESID 101 (D): N 120.964 120.964 121.891 -0.927 RESID 101 (D): HA 4.654 4.654 4.474 0.180 RESID 101 (D): CA 52.845 52.845 54.073 -1.228 RESID 101 (D): CB 42.316 42.316 41.344 0.972 RESID 101 (D): H 8.225 8.225 8.729 -0.504 RESID 102 (F): N 122.913 122.913 121.082 1.831 RESID 102 (F): HA 4.642 4.642 4.548 0.094 RESID 102 (F): CA 57.341 57.341 59.398 -2.057 RESID 102 (F): CB 38.576 38.576 38.816 -0.241 RESID 102 (F): H 9.014 9.014 8.553 0.461 RESID 103 (I): N 117.131 117.131 122.633 -5.502 RESID 103 (I): HA 4.464 4.464 4.127 0.337 RESID 103 (I): CA 60.346 60.346 62.932 -2.586 RESID 103 (I): CB 39.243 39.243 39.191 0.052 RESID 103 (I): H 8.765 8.765 9.081 -0.316 RESID 104 (N): N 117.264 117.264 117.547 -0.283 RESID 104 (N): HA 4.913 4.913 5.327 -0.414 RESID 104 (N): CA 52.710 52.710 52.332 0.378 RESID 104 (N): CB 41.361 41.361 42.626 -1.264 RESID 104 (N): H 7.441 7.441 7.999 -0.558 RESID 105 (M): N 125.685 125.685 121.428 4.257 RESID 105 (M): HA 5.484 5.484 5.409 0.075 RESID 105 (M): CA 56.071 56.071 55.155 0.916 RESID 105 (M): CB 34.514 34.514 35.149 -0.635 RESID 105 (M): H 9.244 9.244 9.212 0.032 RESID 106 (Y): N 125.856 125.856 120.850 5.006 RESID 106 (Y): HA 5.438 5.438 5.391 0.047 RESID 106 (Y): CA 54.552 54.552 55.301 -0.750 RESID 106 (Y): CB 40.104 40.104 40.712 -0.608 RESID 106 (Y): H 8.893 8.893 8.828 0.065 RESID 107 (V): N 117.033 117.033 119.682 -2.649 RESID 107 (V): HA 4.957 4.957 4.502 0.455 RESID 107 (V): CA 60.008 60.008 60.932 -0.924 RESID 107 (V): CB 35.319 35.319 34.935 0.384 RESID 107 (V): H 9.041 9.041 9.291 -0.250 RESID 108 (D): N 129.995 129.995 128.432 1.563 RESID 108 (D): HA 5.240 5.240 4.967 0.273 RESID 108 (D): CA 52.975 52.975 52.076 0.899 RESID 108 (D): CB 42.245 42.245 42.337 -0.092 RESID 108 (D): H 9.382 9.382 9.347 0.035 RESID 109 (V): N 129.641 129.641 127.335 2.306 RESID 109 (V): HA 4.464 4.464 4.364 0.100 RESID 109 (V): CA 58.694 58.694 59.173 -0.479 RESID 109 (V): CB 33.061 33.061 33.150 -0.089 RESID 109 (V): H 9.181 9.181 8.136 1.045 RESID 110 (P): HA 4.288 4.288 4.439 -0.151 RESID 110 (P): CA 64.107 64.107 63.317 0.790 RESID 110 (P): CB 31.557 31.557 32.396 -0.839 RESID 111 (G): N 112.873 112.873 113.314 -0.441 RESID 111 (G): CA 44.872 44.872 45.834 -0.961 RESID 111 (G): H 8.839 8.839 8.716 0.123 RESID 112 (E): N 118.157 118.157 121.463 -3.306 RESID 112 (E): HA 4.858 4.858 4.523 0.335 RESID 112 (E): CA 52.732 52.732 55.263 -2.531 RESID 112 (E): CB 31.513 31.513 30.642 0.871 RESID 112 (E): H 8.136 8.136 8.251 -0.115 RESID 113 (K): N 121.944 121.944 121.399 0.545 RESID 113 (K): HA 4.208 4.208 4.340 -0.132 RESID 113 (K): CA 55.810 55.810 55.703 0.107 RESID 113 (K): CB 32.157 32.157 32.565 -0.408 RESID 113 (K): H 8.847 8.847 8.469 0.378 RESID 114 (R): N 126.520 126.520 120.193 6.327 RESID 114 (R): HA 4.064 4.064 4.562 -0.498 RESID 114 (R): CA 57.914 57.914 56.419 1.495 RESID 114 (R): CB 30.627 30.627 30.782 -0.155 RESID 114 (R): H 8.539 8.539 8.310 0.229 RESID 115 (Y): N 128.478 128.478 126.664 1.814 RESID 115 (Y): HA 4.671 4.671 4.809 -0.138 RESID 115 (Y): CA 56.519 56.519 56.415 0.104 RESID 115 (Y): CB 40.193 40.193 41.597 -1.404 RESID 115 (Y): H 8.333 8.333 9.120 -0.787 RESID 116 (Y): N 127.101 127.101 128.544 -1.443 RESID 116 (Y): HA 4.553 4.553 4.530 0.023 RESID 116 (Y): CA 58.502 58.502 58.403 0.099 RESID 116 (Y): CB 38.842 38.842 37.756 1.086 RESID 116 (Y): H 8.740 8.740 8.523 0.217 RESID 117 (L): N 125.574 125.574 124.940 0.634 RESID 117 (L): HA 4.394 4.394 4.148 0.246 RESID 117 (L): CA 57.384 57.384 56.566 0.818 RESID 117 (L): CB 43.272 43.272 43.038 0.234 RESID 117 (L): H 8.427 8.427 8.227 0.200 RESID 118 (I): N 118.478 118.478 118.805 -0.327 RESID 118 (I): HA 4.199 4.199 4.281 -0.082 RESID 118 (I): CA 60.074 60.074 60.260 -0.186 RESID 118 (I): CB 40.895 40.895 40.296 0.599 RESID 118 (I): H 7.983 7.983 8.438 -0.455 RESID 119 (K): N 127.589 127.589 128.130 -0.541 RESID 119 (K): HA 4.778 4.778 4.853 -0.075 RESID 119 (K): CA 53.232 53.232 52.605 0.627 RESID 119 (K): CB 32.581 32.581 31.200 1.381 RESID 119 (K): H 8.550 8.550 8.555 -0.005 RESID 120 (P): HA 4.534 4.534 4.563 -0.029 RESID 120 (P): CA 62.395 62.395 61.993 0.402 RESID 120 (P): CB 32.059 32.059 32.504 -0.445 RESID 121 (K): N 122.191 122.191 119.700 2.491 RESID 121 (K): HA 4.136 4.136 4.148 -0.012 RESID 121 (K): CA 55.840 55.840 56.004 -0.164 RESID 121 (K): CB 33.162 33.162 29.487 3.675 RESID 121 (K): H 8.406 8.406 8.568 -0.162 RESID 122 (L): N 122.972 122.972 119.832 3.140 RESID 122 (L): HA 4.219 4.219 4.101 0.118 RESID 122 (L): CA 54.494 54.494 56.801 -2.307 RESID 122 (L): CB 41.990 41.990 42.273 -0.283 RESID 122 (L): H 8.158 8.158 8.799 -0.641 RESID 123 (H): N 121.608 121.608 114.391 7.217 RESID 123 (H): HA 4.776 4.776 4.826 -0.050 RESID 123 (H): CA 53.651 53.651 53.588 0.063 RESID 123 (H): CB 30.145 30.145 31.582 -1.437 RESID 123 (H): H 8.172 8.172 7.972 0.200 RESID 124 (P): HA 4.085 4.085 4.432 -0.347 RESID 124 (P): CA 62.119 62.119 62.776 -0.657 RESID 124 (P): CB 33.900 33.900 32.263 1.637 RESID 125 (V): N 120.758 120.758 121.095 -0.337 RESID 125 (V): HA 4.085 4.085 3.881 0.204 RESID 125 (V): CA 61.791 61.791 63.692 -1.901 RESID 125 (V): CB 32.635 32.635 32.081 0.554 RESID 125 (V): H 8.361 8.361 8.051 0.310 RESID 126 (S): N 119.450 119.450 114.261 5.189 RESID 126 (S): HA 4.417 4.417 4.175 0.242 RESID 126 (S): CA 57.522 57.522 58.945 -1.423 RESID 126 (S): CB 63.634 63.634 62.107 1.527 RESID 126 (S): H 8.323 8.323 8.639 -0.316 N HA C CA CB H RESID 3 (M): -1.858 -0.257 ----- -0.101 -0.120 -0.412 RESID 4 (G): 3.042 ----- ----- -0.401 ----- -0.089 RESID 5 (S): ----- 0.005 ----- 0.162 1.179 ----- RESID 6 (G): ----- ----- ----- -1.930 ----- ----- RESID 7 (D): 0.886 -0.151 ----- -0.397 0.549 0.499 RESID 8 (T): -0.056 -0.113 ----- -0.958 -0.384 0.014 RESID 9 (Q): -1.154 -0.154 ----- -0.539 -0.704 -1.078 RESID 10 (L): 0.028 -0.213 ----- 0.087 0.188 -1.371 RESID 11 (F): -2.788 0.147 ----- -1.984 -0.057 -1.338 RESID 12 (N): -0.630 -0.273 ----- -1.365 -1.053 0.553 RESID 13 (R): -0.960 -0.118 ----- -0.834 1.462 -0.654 RESID 14 (A): -0.392 -0.178 ----- -0.116 0.921 -0.644 RESID 15 (V): -0.183 -0.377 ----- 1.348 0.598 0.344 RESID 16 (S): -2.232 0.091 ----- -0.736 -0.386 -0.605 RESID 17 (M): -2.289 -0.207 ----- -0.267 0.452 -0.310 RESID 18 (V): 3.595 -0.512 ----- 0.546 0.172 -0.581 RESID 19 (E): -6.712 -0.312 ----- -1.364 0.189 0.135 RESID 20 (K): 0.498 -0.079 ----- 1.302 0.922 -0.333 RESID 21 (N): -0.004 0.116 ----- 0.544 0.300 -0.235 RESID 22 (K): 1.168 -0.178 ----- 0.054 0.678 0.066 RESID 23 (D): -0.413 -0.064 ----- -0.478 -1.186 -0.036 RESID 24 (I): 0.907 -0.176 ----- -2.090 -2.143 0.534 RESID 25 (R): -2.191 -0.041 ----- 0.191 0.367 -0.592 RESID 26 (S): -3.008 0.190 ----- -1.359 -0.921 -0.137 RESID 27 (L): 2.473 -0.051 ----- 0.076 0.383 0.065 RESID 28 (L): 0.193 -0.422 ----- -0.555 1.534 -0.586 RESID 29 (Q): 2.133 -0.134 ----- -0.597 -0.030 -0.088 RESID 30 (C): -4.162 -0.021 ----- 1.901 1.466 -1.181 RESID 31 (D): -0.922 -0.091 ----- -2.070 -1.951 1.240 RESID 32 (D): 5.061 0.886 ----- -3.875 1.621 -0.417 RESID 33 (G): -3.620 ----- ----- -0.551 ----- -1.066 RESID 34 (I): ----- -0.024 ----- -0.595 -0.625 ----- RESID 35 (T): -2.571 -0.171 ----- 0.647 -0.549 0.108 RESID 36 (G): 0.245 ----- ----- -0.421 ----- -0.109 RESID 37 (K): -1.130 -0.401 ----- -0.962 -0.744 -0.085 RESID 38 (E): 1.229 -0.575 ----- 1.490 -2.355 -0.471 RESID 39 (R): 4.928 -0.005 ----- -0.525 -0.925 0.344 RESID 40 (L): 2.787 0.281 ----- -1.763 0.228 0.199 RESID 41 (K): -3.139 -0.020 ----- 0.249 -0.765 0.236 RESID 42 (A): -1.748 0.354 ----- -0.273 0.176 -0.005 RESID 43 (Y): -2.304 -0.080 ----- -0.071 -1.128 -1.059 RESID 44 (G): -0.405 ----- ----- 0.555 ----- 0.034 RESID 45 (E): -1.202 0.455 ----- -1.106 1.278 0.179 RESID 46 (L): 0.786 0.152 ----- -2.332 -0.105 0.717 RESID 47 (I): 8.378 0.408 ----- -3.162 1.717 0.567 RESID 48 (T): 3.750 0.387 ----- -4.290 0.805 0.415 RESID 49 (N): 3.399 0.064 ----- -0.464 -0.236 0.818 RESID 50 (D): -0.337 0.100 ----- -2.355 0.451 0.228 RESID 51 (K): 2.570 0.134 ----- -0.374 -0.845 0.728 RESID 52 (W): 2.980 -0.354 ----- 0.808 -1.065 0.906 RESID 53 (T): 0.546 0.128 ----- -2.460 0.887 0.086 RESID 54 (R): 2.599 0.313 ----- -1.061 2.373 0.164 RESID 55 (N): 0.073 0.301 ----- -2.732 -0.072 -0.324 RESID 56 (R): 3.047 -0.388 ----- 1.225 0.251 0.300 RESID 57 (P): ----- -0.323 ----- 1.099 -0.653 ----- RESID 58 (I): 2.089 -0.204 ----- -1.643 1.017 -0.261 RESID 59 (V): 1.978 -0.210 ----- -0.516 -0.412 -0.525 RESID 60 (S): -1.876 -0.072 ----- 0.305 1.696 -1.460 RESID 61 (T): -0.476 0.290 ----- -1.169 0.728 0.673 RESID 62 (K): -1.442 0.559 ----- 0.075 2.142 0.273 RESID 63 (K): -4.740 -0.034 ----- -0.491 1.847 -0.422 RESID 64 (L): -4.793 0.375 ----- -0.303 1.990 -0.290 RESID 65 (D): -2.656 -0.229 ----- -1.823 -1.586 0.635 RESID 66 (K): -1.578 0.044 ----- -0.525 -0.150 -0.345 RESID 67 (E): -1.037 0.153 ----- -1.396 -0.126 0.051 RESID 68 (G): 2.045 ----- ----- -0.547 ----- -0.442 RESID 69 (R): 2.476 -0.498 ----- 1.484 -1.254 1.078 RESID 70 (T): 0.181 -0.064 ----- 1.468 0.220 0.521 RESID 71 (H): -0.500 0.399 ----- -1.730 0.374 -0.381 RESID 72 (H): -5.473 -0.314 ----- 0.447 2.479 -0.383 RESID 73 (Y): -3.030 0.290 ----- -1.139 0.646 0.434 RESID 74 (M): -0.812 -0.717 ----- 0.619 1.637 -0.784 RESID 75 (R): -0.063 -0.237 ----- -0.839 1.056 0.012 RESID 76 (F): -1.471 -0.508 ----- -0.918 -2.392 -0.494 RESID 77 (H): -1.681 -0.143 ----- -0.604 -1.625 -0.476 RESID 78 (V): -3.714 0.084 ----- 0.650 -0.741 -1.522 RESID 79 (E): 2.407 0.514 ----- -0.997 2.720 0.106 RESID 80 (S): 2.198 0.303 ----- -1.897 3.251 0.342 RESID 81 (K): -1.576 -0.161 ----- 0.478 -0.602 1.624 RESID 82 (K): 0.109 -0.072 ----- -0.039 2.474 -0.476 RESID 83 (K): 0.251 0.066 ----- -0.925 2.648 0.360 RESID 84 (I): -1.614 -0.195 ----- 0.248 0.544 -0.615 RESID 85 (A): -2.699 -0.079 ----- -0.435 1.352 -0.001 RESID 86 (L): 0.066 -0.177 ----- 0.639 -0.837 -0.720 RESID 87 (V): 1.741 -0.221 ----- -0.209 -1.484 0.127 RESID 88 (H): -2.869 -0.515 ----- 1.459 0.767 -0.637 RESID 89 (L): -6.894 -0.040 ----- -0.538 -0.170 -1.107 RESID 90 (E): -3.857 -0.529 ----- -0.996 -0.038 -0.734 RESID 91 (A): 0.914 0.008 ----- -0.728 0.108 0.351 RESID 92 (K): 2.187 -0.327 ----- 0.598 1.233 0.207 RESID 93 (E): 0.056 -0.018 ----- -0.233 1.186 -0.645 RESID 94 (S): -0.158 0.327 ----- -4.942 0.077 0.504 RESID 95 (K): ----- -0.242 ----- -1.628 0.342 ----- RESID 96 (Q): 1.761 -0.145 ----- 1.075 -0.306 0.413 RESID 97 (N): -1.958 0.080 ----- 0.357 -0.748 0.363 RESID 98 (Y): -1.745 0.263 ----- -2.508 -0.067 -0.469 RESID 99 (Q): 2.219 -0.182 ----- 0.650 -0.414 0.238 RESID 100 (P): ----- 0.143 ----- 0.432 0.634 ----- RESID 101 (D): -0.927 0.180 ----- -1.228 0.972 -0.504 RESID 102 (F): 1.831 0.094 ----- -2.057 -0.241 0.461 RESID 103 (I): -5.502 0.337 ----- -2.586 0.052 -0.316 RESID 104 (N): -0.283 -0.414 ----- 0.378 -1.264 -0.558 RESID 105 (M): 4.257 0.075 ----- 0.916 -0.635 0.032 RESID 106 (Y): 5.006 0.047 ----- -0.750 -0.608 0.065 RESID 107 (V): -2.649 0.455 ----- -0.924 0.384 -0.250 RESID 108 (D): 1.563 0.273 ----- 0.899 -0.092 0.035 RESID 109 (V): 2.306 0.100 ----- -0.479 -0.089 1.045 RESID 110 (P): ----- -0.151 ----- 0.790 -0.839 ----- RESID 111 (G): -0.441 ----- ----- -0.961 ----- 0.123 RESID 112 (E): -3.306 0.335 ----- -2.531 0.871 -0.115 RESID 113 (K): 0.545 -0.132 ----- 0.107 -0.408 0.378 RESID 114 (R): 6.327 -0.498 ----- 1.495 -0.155 0.229 RESID 115 (Y): 1.814 -0.138 ----- 0.104 -1.404 -0.787 RESID 116 (Y): -1.443 0.023 ----- 0.099 1.086 0.217 RESID 117 (L): 0.634 0.246 ----- 0.818 0.234 0.200 RESID 118 (I): -0.327 -0.082 ----- -0.186 0.599 -0.455 RESID 119 (K): -0.541 -0.075 ----- 0.627 1.381 -0.005 RESID 120 (P): ----- -0.029 ----- 0.402 -0.445 ----- RESID 121 (K): 2.491 -0.012 ----- -0.164 3.675 -0.162 RESID 122 (L): 3.140 0.118 ----- -2.307 -0.283 -0.641 RESID 123 (H): 7.217 -0.050 ----- 0.063 -1.437 0.200 RESID 124 (P): ----- -0.347 ----- -0.657 1.637 ----- RESID 125 (V): -0.337 0.204 ----- -1.901 0.554 0.310 RESID 126 (S): 5.189 0.242 ----- -1.423 1.527 -0.316 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 116 Average Difference: -0.005 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 132 Average Difference: 0.008 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 125 Average Difference: 0.530 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 118 Average Difference: -0.234 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 116 Average Difference: 0.089 +/- 0.572 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 123.458 -0.643 RESID 2 (A): HA 4.293 4.293 4.092 0.201 RESID 2 (A): CA 52.085 52.085 54.477 -2.392 RESID 2 (A): CB 19.067 19.067 18.949 0.118 RESID 2 (A): H 8.102 8.102 8.500 -0.398 RESID 3 (M): N 119.897 119.897 117.752 2.145 RESID 3 (M): HA 4.401 4.401 4.104 0.297 RESID 3 (M): CA 55.339 55.339 58.249 -2.910 RESID 3 (M): CB 32.938 32.938 31.980 0.958 RESID 3 (M): H 8.501 8.501 8.349 0.152 RESID 4 (G): N 110.174 110.174 105.160 5.014 RESID 4 (G): CA 44.706 44.706 45.507 -0.801 RESID 4 (G): H 8.498 8.498 7.921 0.577 RESID 5 (S): HA 4.368 4.368 4.027 0.341 RESID 5 (S): CA 58.467 58.467 60.302 -1.835 RESID 5 (S): CB 63.530 63.530 60.790 2.740 RESID 6 (G): CA 45.983 45.983 47.714 -1.731 RESID 7 (D): N 122.649 122.649 120.848 1.801 RESID 7 (D): HA 4.375 4.375 4.541 -0.166 RESID 7 (D): CA 56.523 56.523 57.011 -0.488 RESID 7 (D): CB 40.235 40.235 39.606 0.629 RESID 7 (D): H 8.457 8.457 8.220 0.237 RESID 8 (T): N 116.751 116.751 116.521 0.230 RESID 8 (T): HA 3.853 3.853 4.017 -0.164 RESID 8 (T): CA 66.104 66.104 66.770 -0.666 RESID 8 (T): CB 68.047 68.047 68.198 -0.151 RESID 8 (T): H 8.128 8.128 8.186 -0.058 RESID 9 (Q): N 120.186 120.186 121.073 -0.887 RESID 9 (Q): HA 4.038 4.038 4.204 -0.166 RESID 9 (Q): CA 58.699 58.699 58.972 -0.273 RESID 9 (Q): CB 28.100 28.100 28.625 -0.525 RESID 9 (Q): H 7.831 7.831 8.812 -0.981 RESID 10 (L): N 120.735 120.735 120.709 0.026 RESID 10 (L): HA 3.917 3.917 4.180 -0.263 RESID 10 (L): CA 58.126 58.126 58.351 -0.225 RESID 10 (L): CB 41.935 41.935 41.780 0.155 RESID 10 (L): H 7.670 7.670 9.066 -1.396 RESID 11 (F): N 117.802 117.802 121.002 -3.200 RESID 11 (F): HA 3.821 3.821 3.882 -0.061 RESID 11 (F): CA 60.224 60.224 62.137 -1.913 RESID 11 (F): CB 38.798 38.798 38.896 -0.098 RESID 11 (F): H 7.939 7.939 9.381 -1.442 RESID 12 (N): N 117.152 117.152 118.042 -0.890 RESID 12 (N): HA 3.868 3.868 4.177 -0.309 RESID 12 (N): CA 55.410 55.410 56.517 -1.107 RESID 12 (N): CB 37.188 37.188 37.865 -0.677 RESID 12 (N): H 8.562 8.562 8.389 0.173 RESID 13 (R): N 119.825 119.825 121.181 -1.356 RESID 13 (R): HA 3.914 3.914 4.098 -0.184 RESID 13 (R): CA 58.623 58.623 59.648 -1.025 RESID 13 (R): CB 31.719 31.719 30.399 1.320 RESID 13 (R): H 8.006 8.006 8.514 -0.508 RESID 14 (A): N 122.749 122.749 122.509 0.240 RESID 14 (A): HA 3.938 3.938 3.998 -0.060 RESID 14 (A): CA 54.976 54.976 55.035 -0.059 RESID 14 (A): CB 19.446 19.446 18.697 0.749 RESID 14 (A): H 8.163 8.163 8.661 -0.498 RESID 15 (V): N 118.460 118.460 118.934 -0.474 RESID 15 (V): HA 3.219 3.219 3.577 -0.358 RESID 15 (V): CA 66.611 66.611 66.100 0.511 RESID 15 (V): CB 30.889 30.889 31.247 -0.358 RESID 15 (V): H 8.718 8.718 8.438 0.280 RESID 16 (S): N 113.102 113.102 116.256 -3.154 RESID 16 (S): HA 4.144 4.144 4.067 0.077 RESID 16 (S): CA 60.888 60.888 61.966 -1.078 RESID 16 (S): CB 62.503 62.503 62.627 -0.124 RESID 16 (S): H 7.243 7.243 7.901 -0.658 RESID 17 (M): N 117.447 117.447 120.897 -3.450 RESID 17 (M): HA 3.875 3.875 4.149 -0.274 RESID 17 (M): CA 58.575 58.575 58.645 -0.070 RESID 17 (M): CB 33.489 33.489 32.764 0.725 RESID 17 (M): H 7.232 7.232 7.613 -0.381 RESID 18 (V): N 117.842 117.842 115.848 1.994 RESID 18 (V): HA 3.357 3.357 3.827 -0.470 RESID 18 (V): CA 66.065 66.065 65.806 0.259 RESID 18 (V): CB 31.686 31.686 30.673 1.013 RESID 18 (V): H 7.678 7.678 8.275 -0.597 RESID 19 (E): N 113.150 113.150 119.789 -6.639 RESID 19 (E): HA 3.618 3.618 4.001 -0.383 RESID 19 (E): CA 58.198 58.198 59.245 -1.047 RESID 19 (E): CB 29.786 29.786 29.665 0.121 RESID 19 (E): H 8.378 8.378 8.413 -0.035 RESID 20 (K): N 114.076 114.076 113.168 0.908 RESID 20 (K): HA 4.243 4.243 4.392 -0.149 RESID 20 (K): CA 55.725 55.725 54.658 1.067 RESID 20 (K): CB 33.032 33.032 32.621 0.411 RESID 20 (K): H 7.072 7.072 7.526 -0.454 RESID 21 (N): N 121.025 121.025 121.003 0.022 RESID 21 (N): HA 4.555 4.555 4.503 0.052 RESID 21 (N): CA 53.766 53.766 53.144 0.622 RESID 21 (N): CB 39.835 39.835 38.938 0.897 RESID 21 (N): H 7.230 7.230 7.406 -0.176 RESID 22 (K): N 128.112 128.112 127.468 0.644 RESID 22 (K): HA 3.698 3.698 3.857 -0.159 RESID 22 (K): CA 59.519 59.519 59.901 -0.382 RESID 22 (K): CB 32.140 32.140 31.482 0.658 RESID 22 (K): H 8.846 8.846 8.751 0.095 RESID 23 (D): N 120.250 120.250 120.724 -0.474 RESID 23 (D): HA 4.297 4.297 4.361 -0.064 RESID 23 (D): CA 56.787 56.787 57.281 -0.493 RESID 23 (D): CB 39.444 39.444 40.493 -1.049 RESID 23 (D): H 7.731 7.731 7.929 -0.198 RESID 24 (I): N 121.988 121.988 121.015 0.973 RESID 24 (I): HA 3.219 3.219 3.385 -0.166 RESID 24 (I): CA 63.375 63.375 65.445 -2.070 RESID 24 (I): CB 35.424 35.424 37.633 -2.209 RESID 24 (I): H 8.431 8.431 8.144 0.287 RESID 25 (R): N 118.181 118.181 120.178 -1.997 RESID 25 (R): HA 3.810 3.810 3.862 -0.052 RESID 25 (R): CA 60.546 60.546 60.571 -0.024 RESID 25 (R): CB 30.205 30.205 29.907 0.298 RESID 25 (R): H 8.206 8.206 8.860 -0.654 RESID 26 (S): N 112.549 112.549 116.933 -4.384 RESID 26 (S): HA 4.373 4.373 4.192 0.181 RESID 26 (S): CA 61.040 61.040 62.248 -1.208 RESID 26 (S): CB 62.096 62.096 62.734 -0.638 RESID 26 (S): H 7.518 7.518 8.354 -0.836 RESID 27 (L): N 125.275 125.275 122.338 2.937 RESID 27 (L): HA 4.013 4.013 4.027 -0.014 RESID 27 (L): CA 57.652 57.652 57.874 -0.223 RESID 27 (L): CB 42.548 42.548 42.113 0.435 RESID 27 (L): H 8.050 8.050 8.431 -0.381 RESID 28 (L): N 114.725 114.725 114.582 0.143 RESID 28 (L): HA 3.863 3.863 4.241 -0.378 RESID 28 (L): CA 54.299 54.299 54.620 -0.321 RESID 28 (L): CB 42.874 42.874 41.719 1.155 RESID 28 (L): H 8.010 8.010 8.698 -0.688 RESID 29 (Q): N 116.444 116.444 114.553 1.891 RESID 29 (Q): HA 3.854 3.854 3.949 -0.095 RESID 29 (Q): CA 55.652 55.652 56.542 -0.890 RESID 29 (Q): CB 25.300 25.300 25.503 -0.203 RESID 29 (Q): H 7.972 7.972 7.806 0.166 RESID 30 (C): N 116.363 116.363 119.978 -3.615 RESID 30 (C): HA 4.133 4.133 4.059 0.074 RESID 30 (C): CA 61.559 61.559 60.308 1.251 RESID 30 (C): CB 27.701 27.701 25.535 2.166 RESID 30 (C): H 7.847 7.847 8.824 -0.977 RESID 31 (D): N 125.091 125.091 124.675 0.416 RESID 31 (D): HA 4.598 4.598 4.379 0.219 RESID 31 (D): CA 52.428 52.428 56.622 -4.194 RESID 31 (D): CB 39.156 39.156 41.564 -2.408 RESID 31 (D): H 9.918 9.918 8.790 1.128 RESID 32 (D): N 124.593 124.593 117.407 7.186 RESID 32 (D): HA 5.131 5.131 4.462 0.669 RESID 32 (D): CA 52.190 52.190 55.553 -3.363 RESID 32 (D): CB 41.542 41.542 39.191 2.351 RESID 32 (D): H 7.532 7.532 8.453 -0.921 RESID 33 (G): N 109.888 109.888 106.198 3.690 RESID 33 (G): CA 44.840 44.840 45.747 -0.907 RESID 33 (G): H 7.912 7.912 8.509 -0.597 RESID 34 (I): HA 3.978 3.978 3.948 0.030 RESID 34 (I): CA 63.210 63.210 63.915 -0.705 RESID 34 (I): CB 38.027 38.027 38.788 -0.762 RESID 35 (T): N 109.823 109.823 110.239 -0.416 RESID 35 (T): HA 4.291 4.291 4.430 -0.139 RESID 35 (T): CA 61.511 61.511 61.698 -0.187 RESID 35 (T): CB 68.374 68.374 70.126 -1.752 RESID 35 (T): H 7.995 7.995 8.664 -0.669 RESID 36 (G): N 109.916 109.916 109.508 0.408 RESID 36 (G): CA 44.282 44.282 44.661 -0.379 RESID 36 (G): H 7.564 7.564 7.317 0.247 RESID 37 (K): N 119.833 119.833 121.857 -2.024 RESID 37 (K): HA 4.442 4.442 4.670 -0.228 RESID 37 (K): CA 54.520 54.520 55.885 -1.365 RESID 37 (K): CB 33.208 33.208 32.725 0.483 RESID 37 (K): H 8.236 8.236 8.365 -0.129 RESID 38 (E): N 125.697 125.697 125.376 0.321 RESID 38 (E): HA 3.907 3.907 4.428 -0.521 RESID 38 (E): CA 56.731 56.731 55.738 0.993 RESID 38 (E): CB 29.779 29.779 32.000 -2.221 RESID 38 (E): H 8.175 8.175 8.473 -0.298 RESID 39 (R): N 128.738 128.738 120.948 7.790 RESID 39 (R): HA 4.260 4.260 4.519 -0.259 RESID 39 (R): CA 55.343 55.343 55.182 0.161 RESID 39 (R): CB 29.529 29.529 30.935 -1.406 RESID 39 (R): H 8.920 8.920 8.545 0.375 RESID 40 (L): N 127.659 127.659 124.724 2.935 RESID 40 (L): HA 4.488 4.488 4.474 0.014 RESID 40 (L): CA 53.848 53.848 55.212 -1.364 RESID 40 (L): CB 42.333 42.333 42.591 -0.258 RESID 40 (L): H 8.670 8.670 8.480 0.190 RESID 41 (K): N 121.136 121.136 122.369 -1.233 RESID 41 (K): HA 4.647 4.647 4.660 -0.013 RESID 41 (K): CA 55.062 55.062 54.987 0.075 RESID 41 (K): CB 35.064 35.064 36.319 -1.255 RESID 41 (K): H 8.273 8.273 8.051 0.222 RESID 42 (A): N 123.758 123.758 125.080 -1.322 RESID 42 (A): HA 5.605 5.605 4.988 0.617 RESID 42 (A): CA 50.529 50.529 50.971 -0.442 RESID 42 (A): CB 22.577 22.577 22.171 0.406 RESID 42 (A): H 8.488 8.488 8.300 0.188 RESID 43 (Y): N 116.716 116.716 119.428 -2.712 RESID 43 (Y): HA 4.758 4.758 4.845 -0.087 RESID 43 (Y): CA 55.975 55.975 56.622 -0.647 RESID 43 (Y): CB 38.409 38.409 39.752 -1.343 RESID 43 (Y): H 8.123 8.123 8.965 -0.842 RESID 44 (G): N 106.591 106.591 108.173 -1.582 RESID 44 (G): CA 45.172 45.172 46.873 -1.700 RESID 44 (G): H 8.663 8.663 10.001 -1.338 RESID 45 (E): N 118.850 118.850 118.326 0.524 RESID 45 (E): HA 4.310 4.310 4.412 -0.102 RESID 45 (E): CA 56.286 56.286 53.631 2.655 RESID 45 (E): CB 31.304 31.304 33.018 -1.714 RESID 45 (E): H 8.287 8.287 7.704 0.583 RESID 46 (L): N 124.692 124.692 121.412 3.280 RESID 46 (L): HA 4.361 4.361 4.239 0.122 RESID 46 (L): CA 54.967 54.967 57.522 -2.554 RESID 46 (L): CB 41.980 41.980 41.215 0.765 RESID 46 (L): H 9.010 9.010 7.758 1.252 RESID 47 (I): N 123.302 123.302 111.706 11.596 RESID 47 (I): HA 4.272 4.272 3.998 0.274 RESID 47 (I): CA 60.399 60.399 62.654 -2.255 RESID 47 (I): CB 38.676 38.676 37.400 1.276 RESID 47 (I): H 8.407 8.407 7.679 0.728 RESID 48 (T): N 117.749 117.749 115.754 1.995 RESID 48 (T): HA 4.330 4.330 3.979 0.351 RESID 48 (T): CA 61.234 61.234 65.296 -4.062 RESID 48 (T): CB 69.327 69.327 68.620 0.707 RESID 48 (T): H 8.183 8.183 7.591 0.592 RESID 49 (N): N 120.102 120.102 118.678 1.424 RESID 49 (N): HA 4.585 4.585 4.550 0.035 RESID 49 (N): CA 53.193 53.193 53.647 -0.454 RESID 49 (N): CB 38.261 38.261 38.300 -0.039 RESID 49 (N): H 8.418 8.418 7.892 0.526 RESID 50 (D): N 119.783 119.783 120.284 -0.501 RESID 50 (D): HA 4.454 4.454 3.189 1.265 RESID 50 (D): CA 53.950 53.950 56.081 -2.131 RESID 50 (D): CB 41.231 41.231 40.561 0.670 RESID 50 (D): H 8.096 8.096 7.864 0.232 RESID 51 (K): N 120.547 120.547 118.043 2.504 RESID 51 (K): HA 4.017 4.017 3.749 0.268 RESID 51 (K): CA 56.633 56.633 57.239 -0.606 RESID 51 (K): CB 32.052 32.052 32.522 -0.470 RESID 51 (K): H 8.173 8.173 7.248 0.925 RESID 52 (W): N 120.062 120.062 116.949 3.113 RESID 52 (W): HA 4.617 4.617 4.770 -0.153 RESID 52 (W): CA 57.045 57.045 57.790 -0.745 RESID 52 (W): CB 29.251 29.251 30.374 -1.123 RESID 52 (W): H 8.094 8.094 8.168 -0.074 RESID 53 (T): N 115.770 115.770 110.863 4.907 RESID 53 (T): HA 4.262 4.262 4.516 -0.254 RESID 53 (T): CA 61.625 61.625 61.519 0.106 RESID 53 (T): CB 69.153 69.153 69.083 0.070 RESID 53 (T): H 7.789 7.789 8.099 -0.310 RESID 54 (R): N 122.136 122.136 121.683 0.453 RESID 54 (R): HA 4.133 4.133 3.966 0.167 RESID 54 (R): CA 56.038 56.038 58.791 -2.753 RESID 54 (R): CB 30.441 30.441 29.720 0.722 RESID 54 (R): H 8.191 8.191 8.230 -0.039 RESID 55 (N): N 117.842 117.842 116.075 1.767 RESID 55 (N): HA 4.713 4.713 4.783 -0.070 RESID 55 (N): CA 52.873 52.873 53.483 -0.610 RESID 55 (N): CB 38.769 38.769 39.218 -0.449 RESID 55 (N): H 8.205 8.205 8.637 -0.432 RESID 56 (R): N 121.615 121.615 120.479 1.136 RESID 56 (R): HA 4.542 4.542 4.814 -0.272 RESID 56 (R): CA 53.765 53.765 53.370 0.395 RESID 56 (R): CB 30.009 30.009 30.200 -0.191 RESID 56 (R): H 8.246 8.246 8.386 -0.140 RESID 57 (P): HA 4.273 4.273 4.778 -0.505 RESID 57 (P): CA 62.424 62.424 61.422 1.002 RESID 57 (P): CB 31.987 31.987 32.896 -0.909 RESID 58 (I): N 122.700 122.700 121.457 1.243 RESID 58 (I): HA 4.089 4.089 3.940 0.149 RESID 58 (I): CA 60.655 60.655 62.727 -2.072 RESID 58 (I): CB 37.111 37.111 35.670 1.441 RESID 58 (I): H 8.098 8.098 8.180 -0.082 RESID 59 (V): N 124.097 124.097 120.714 3.383 RESID 59 (V): HA 4.549 4.549 4.732 -0.183 RESID 59 (V): CA 59.613 59.613 59.742 -0.129 RESID 59 (V): CB 34.980 34.980 35.412 -0.432 RESID 59 (V): H 8.167 8.167 8.026 0.141 RESID 60 (S): N 119.752 119.752 116.775 2.977 RESID 60 (S): HA 5.136 5.136 5.525 -0.389 RESID 60 (S): CA 56.467 56.467 56.061 0.406 RESID 60 (S): CB 64.890 64.890 64.451 0.439 RESID 60 (S): H 8.592 8.592 9.248 -0.656 RESID 61 (T): N 117.559 117.559 117.800 -0.241 RESID 61 (T): HA 4.576 4.576 4.214 0.362 RESID 61 (T): CA 61.348 61.348 62.431 -1.083 RESID 61 (T): CB 70.276 70.276 69.523 0.753 RESID 61 (T): H 9.214 9.214 8.856 0.358 RESID 62 (K): N 123.743 123.743 125.887 -2.144 RESID 62 (K): HA 5.507 5.507 5.043 0.464 RESID 62 (K): CA 54.843 54.843 54.755 0.088 RESID 62 (K): CB 35.211 35.211 32.886 2.325 RESID 62 (K): H 8.687 8.687 8.345 0.342 RESID 63 (K): N 121.218 121.218 124.576 -3.358 RESID 63 (K): HA 4.595 4.595 4.633 -0.038 RESID 63 (K): CA 54.760 54.760 54.876 -0.116 RESID 63 (K): CB 36.712 36.712 35.531 1.181 RESID 63 (K): H 8.797 8.797 8.983 -0.186 RESID 64 (L): N 124.605 124.605 126.433 -1.828 RESID 64 (L): HA 4.920 4.920 4.544 0.376 RESID 64 (L): CA 53.797 53.797 53.605 0.192 RESID 64 (L): CB 43.553 43.553 41.205 2.348 RESID 64 (L): H 8.604 8.604 8.731 -0.127 RESID 65 (D): N 122.577 122.577 125.816 -3.239 RESID 65 (D): HA 4.664 4.664 4.842 -0.178 RESID 65 (D): CA 51.824 51.824 53.955 -2.131 RESID 65 (D): CB 41.277 41.277 42.433 -1.156 RESID 65 (D): H 8.455 8.455 7.904 0.551 RESID 66 (K): N 117.718 117.718 121.987 -4.269 RESID 66 (K): HA 4.052 4.052 3.854 0.198 RESID 66 (K): CA 58.116 58.116 59.397 -1.280 RESID 66 (K): CB 31.677 31.677 31.170 0.507 RESID 66 (K): H 8.339 8.339 8.832 -0.493 RESID 67 (E): N 118.253 118.253 119.322 -1.069 RESID 67 (E): HA 4.323 4.323 4.242 0.081 RESID 67 (E): CA 56.018 56.018 56.684 -0.666 RESID 67 (E): CB 29.587 29.587 30.021 -0.434 RESID 67 (E): H 8.096 8.096 8.137 -0.041 RESID 68 (G): N 107.960 107.960 106.649 1.311 RESID 68 (G): CA 45.213 45.213 44.829 0.384 RESID 68 (G): H 8.168 8.168 8.629 -0.461 RESID 69 (R): N 121.436 121.436 120.100 1.336 RESID 69 (R): HA 4.482 4.482 4.665 -0.183 RESID 69 (R): CA 54.229 54.229 53.939 0.290 RESID 69 (R): CB 30.399 30.399 32.279 -1.880 RESID 69 (R): H 8.590 8.590 7.488 1.102 RESID 70 (T): N 120.709 120.709 120.721 -0.012 RESID 70 (T): HA 4.298 4.298 4.509 -0.211 RESID 70 (T): CA 64.365 64.365 63.695 0.670 RESID 70 (T): CB 68.832 68.832 69.263 -0.431 RESID 70 (T): H 8.822 8.822 8.593 0.229 RESID 71 (H): N 127.496 127.496 127.199 0.297 RESID 71 (H): HA 5.138 5.138 4.756 0.382 RESID 71 (H): CA 53.948 53.948 55.404 -1.456 RESID 71 (H): CB 31.791 31.791 31.409 0.382 RESID 71 (H): H 9.384 9.384 9.748 -0.364 RESID 72 (H): N 121.684 121.684 127.475 -5.791 RESID 72 (H): HA 5.094 5.094 5.346 -0.252 RESID 72 (H): CA 54.390 54.390 54.122 0.268 RESID 72 (H): CB 33.961 33.961 31.301 2.660 RESID 72 (H): H 9.076 9.076 9.629 -0.553 RESID 73 (Y): N 121.287 121.287 125.136 -3.849 RESID 73 (Y): HA 5.305 5.305 4.975 0.330 RESID 73 (Y): CA 56.017 56.017 57.485 -1.468 RESID 73 (Y): CB 39.479 39.479 39.899 -0.420 RESID 73 (Y): H 9.305 9.305 8.863 0.442 RESID 74 (M): N 124.078 124.078 124.665 -0.587 RESID 74 (M): HA 4.867 4.867 5.651 -0.784 RESID 74 (M): CA 54.701 54.701 54.301 0.400 RESID 74 (M): CB 38.007 38.007 36.959 1.048 RESID 74 (M): H 8.761 8.761 9.625 -0.864 RESID 75 (R): N 123.962 123.962 124.496 -0.534 RESID 75 (R): HA 5.471 5.471 5.689 -0.218 RESID 75 (R): CA 53.340 53.340 54.171 -0.831 RESID 75 (R): CB 34.441 34.441 33.076 1.365 RESID 75 (R): H 8.427 8.427 8.618 -0.191 RESID 76 (F): N 114.935 114.935 116.679 -1.744 RESID 76 (F): HA 4.621 4.621 5.679 -1.058 RESID 76 (F): CA 55.856 55.856 55.850 0.006 RESID 76 (F): CB 39.167 39.167 41.802 -2.635 RESID 76 (F): H 8.296 8.296 8.889 -0.593 RESID 77 (H): N 117.830 117.830 119.220 -1.390 RESID 77 (H): HA 5.451 5.451 5.651 -0.200 RESID 77 (H): CA 54.767 54.767 55.790 -1.023 RESID 77 (H): CB 31.102 31.102 32.339 -1.237 RESID 77 (H): H 9.190 9.190 9.648 -0.458 RESID 78 (V): N 114.372 114.372 118.114 -3.742 RESID 78 (V): HA 5.110 5.110 4.937 0.173 RESID 78 (V): CA 59.653 59.653 59.270 0.383 RESID 78 (V): CB 35.073 35.073 36.104 -1.031 RESID 78 (V): H 7.860 7.860 9.450 -1.590 RESID 79 (E): N 126.076 126.076 122.588 3.488 RESID 79 (E): HA 5.400 5.400 4.952 0.448 RESID 79 (E): CA 54.316 54.316 55.308 -0.992 RESID 79 (E): CB 34.060 34.060 31.892 2.168 RESID 79 (E): H 9.213 9.213 9.116 0.097 RESID 80 (S): N 124.627 124.627 123.086 1.541 RESID 80 (S): HA 4.892 4.892 4.735 0.157 RESID 80 (S): CA 54.930 54.930 57.842 -2.912 RESID 80 (S): CB 67.503 67.503 63.935 3.568 RESID 80 (S): H 9.464 9.464 9.306 0.158 RESID 81 (K): N 119.240 119.240 120.363 -1.123 RESID 81 (K): HA 4.000 4.000 4.221 -0.221 RESID 81 (K): CA 59.099 59.099 58.410 0.689 RESID 81 (K): CB 31.721 31.721 32.467 -0.746 RESID 81 (K): H 10.052 10.052 8.413 1.639 RESID 82 (K): N 114.688 114.688 114.190 0.498 RESID 82 (K): HA 4.365 4.365 4.467 -0.102 RESID 82 (K): CA 56.211 56.211 55.316 0.894 RESID 82 (K): CB 36.484 36.484 34.108 2.376 RESID 82 (K): H 7.782 7.782 7.757 0.025 RESID 83 (K): N 118.992 118.992 118.978 0.014 RESID 83 (K): HA 4.749 4.749 4.678 0.071 RESID 83 (K): CA 53.590 53.590 54.648 -1.058 RESID 83 (K): CB 39.218 39.218 36.464 2.755 RESID 83 (K): H 7.962 7.962 7.673 0.289 RESID 84 (I): N 118.513 118.513 120.171 -1.658 RESID 84 (I): HA 4.556 4.556 4.725 -0.169 RESID 84 (I): CA 60.643 60.643 60.495 0.148 RESID 84 (I): CB 39.946 39.946 39.055 0.891 RESID 84 (I): H 7.927 7.927 8.518 -0.591 RESID 85 (A): N 127.327 127.327 130.096 -2.769 RESID 85 (A): HA 5.048 5.048 5.154 -0.106 RESID 85 (A): CA 49.316 49.316 49.648 -0.332 RESID 85 (A): CB 24.205 24.205 23.163 1.042 RESID 85 (A): H 9.211 9.211 9.260 -0.049 RESID 86 (L): N 122.978 122.978 122.422 0.556 RESID 86 (L): HA 4.554 4.554 4.767 -0.213 RESID 86 (L): CA 53.671 53.671 53.036 0.635 RESID 86 (L): CB 44.396 44.396 45.336 -0.940 RESID 86 (L): H 8.312 8.312 8.989 -0.677 RESID 87 (V): N 127.511 127.511 125.865 1.646 RESID 87 (V): HA 4.244 4.244 4.463 -0.219 RESID 87 (V): CA 60.226 60.226 60.249 -0.023 RESID 87 (V): CB 31.609 31.609 32.876 -1.267 RESID 87 (V): H 9.017 9.017 8.985 0.032 RESID 88 (H): N 124.227 124.227 127.264 -3.037 RESID 88 (H): HA 4.687 4.687 5.143 -0.456 RESID 88 (H): CA 54.314 54.314 52.878 1.436 RESID 88 (H): CB 33.245 33.245 32.267 0.977 RESID 88 (H): H 8.104 8.104 8.774 -0.670 RESID 89 (L): N 121.992 121.992 129.151 -7.159 RESID 89 (L): HA 5.050 5.050 5.099 -0.049 RESID 89 (L): CA 52.983 52.983 53.465 -0.482 RESID 89 (L): CB 46.355 46.355 46.511 -0.156 RESID 89 (L): H 8.600 8.600 9.713 -1.113 RESID 90 (E): N 121.551 121.551 125.165 -3.614 RESID 90 (E): HA 5.253 5.253 5.777 -0.524 RESID 90 (E): CA 53.422 53.422 54.596 -1.174 RESID 90 (E): CB 33.238 33.238 33.412 -0.174 RESID 90 (E): H 8.816 8.816 9.500 -0.684 RESID 91 (A): N 128.266 128.266 127.058 1.208 RESID 91 (A): HA 5.385 5.385 5.582 -0.197 RESID 91 (A): CA 49.164 49.164 49.899 -0.735 RESID 91 (A): CB 23.227 23.227 23.336 -0.109 RESID 91 (A): H 9.287 9.287 9.306 -0.019 RESID 92 (K): N 121.573 121.573 118.965 2.608 RESID 92 (K): HA 4.884 4.884 5.306 -0.422 RESID 92 (K): CA 54.365 54.365 53.833 0.532 RESID 92 (K): CB 36.427 36.427 35.346 1.081 RESID 92 (K): H 9.160 9.160 8.980 0.180 RESID 93 (E): N 127.022 127.022 125.774 1.248 RESID 93 (E): HA 4.145 4.145 4.081 0.064 RESID 93 (E): CA 56.227 56.227 56.866 -0.639 RESID 93 (E): CB 30.986 30.986 29.646 1.340 RESID 93 (E): H 8.525 8.525 8.817 -0.292 RESID 94 (S): N 120.676 120.676 119.984 0.692 RESID 94 (S): HA 4.416 4.416 4.022 0.394 RESID 94 (S): CA 57.241 57.241 62.582 -5.341 RESID 94 (S): CB 63.634 63.634 63.704 -0.070 RESID 94 (S): H 8.877 8.877 8.340 0.537 RESID 95 (K): HA 4.212 4.212 4.395 -0.183 RESID 95 (K): CA 56.036 56.036 57.507 -1.470 RESID 95 (K): CB 33.113 33.113 32.705 0.408 RESID 96 (Q): N 118.641 118.641 118.019 0.622 RESID 96 (Q): HA 4.140 4.140 4.381 -0.241 RESID 96 (Q): CA 56.338 56.338 55.262 1.076 RESID 96 (Q): CB 28.958 28.958 28.936 0.022 RESID 96 (Q): H 8.335 8.335 8.181 0.154 RESID 97 (N): N 116.545 116.545 118.124 -1.579 RESID 97 (N): HA 4.511 4.511 4.523 -0.012 RESID 97 (N): CA 53.163 53.163 52.781 0.382 RESID 97 (N): CB 38.370 38.370 39.261 -0.891 RESID 97 (N): H 8.199 8.199 7.759 0.440 RESID 98 (Y): N 119.134 119.134 120.776 -1.642 RESID 98 (Y): HA 4.482 4.482 4.263 0.219 RESID 98 (Y): CA 57.458 57.458 59.937 -2.479 RESID 98 (Y): CB 38.539 38.539 38.669 -0.130 RESID 98 (Y): H 7.918 7.918 8.443 -0.525 RESID 99 (Q): N 119.975 119.975 116.961 3.014 RESID 99 (Q): HA 4.440 4.440 4.613 -0.173 RESID 99 (Q): CA 53.092 53.092 52.545 0.547 RESID 99 (Q): CB 27.891 27.891 29.436 -1.545 RESID 99 (Q): H 7.992 7.992 7.891 0.101 RESID 100 (P): HA 4.294 4.294 4.240 0.054 RESID 100 (P): CA 62.415 62.415 62.199 0.216 RESID 100 (P): CB 32.538 32.538 31.925 0.613 RESID 101 (D): N 120.964 120.964 121.187 -0.223 RESID 101 (D): HA 4.654 4.654 4.484 0.170 RESID 101 (D): CA 52.845 52.845 53.705 -0.860 RESID 101 (D): CB 42.316 42.316 41.212 1.104 RESID 101 (D): H 8.225 8.225 8.728 -0.503 RESID 102 (F): N 122.913 122.913 121.114 1.799 RESID 102 (F): HA 4.642 4.642 4.614 0.028 RESID 102 (F): CA 57.341 57.341 58.571 -1.230 RESID 102 (F): CB 38.576 38.576 37.885 0.691 RESID 102 (F): H 9.014 9.014 8.374 0.640 RESID 103 (I): N 117.131 117.131 125.025 -7.894 RESID 103 (I): HA 4.464 4.464 3.678 0.786 RESID 103 (I): CA 60.346 60.346 63.885 -3.539 RESID 103 (I): CB 39.243 39.243 38.333 0.910 RESID 103 (I): H 8.765 8.765 8.661 0.104 RESID 104 (N): N 117.264 117.264 114.188 3.076 RESID 104 (N): HA 4.913 4.913 4.927 -0.014 RESID 104 (N): CA 52.710 52.710 52.802 -0.092 RESID 104 (N): CB 41.361 41.361 41.780 -0.419 RESID 104 (N): H 7.441 7.441 8.165 -0.724 RESID 105 (M): N 125.685 125.685 120.610 5.075 RESID 105 (M): HA 5.484 5.484 5.387 0.097 RESID 105 (M): CA 56.071 56.071 55.069 1.002 RESID 105 (M): CB 34.514 34.514 35.197 -0.683 RESID 105 (M): H 9.244 9.244 8.183 1.061 RESID 106 (Y): N 125.856 125.856 120.831 5.025 RESID 106 (Y): HA 5.438 5.438 5.448 -0.010 RESID 106 (Y): CA 54.552 54.552 55.232 -0.680 RESID 106 (Y): CB 40.104 40.104 40.869 -0.765 RESID 106 (Y): H 8.893 8.893 8.786 0.107 RESID 107 (V): N 117.033 117.033 120.160 -3.127 RESID 107 (V): HA 4.957 4.957 4.481 0.476 RESID 107 (V): CA 60.008 60.008 61.461 -1.453 RESID 107 (V): CB 35.319 35.319 34.147 1.172 RESID 107 (V): H 9.041 9.041 9.349 -0.308 RESID 108 (D): N 129.995 129.995 129.218 0.777 RESID 108 (D): HA 5.240 5.240 5.055 0.185 RESID 108 (D): CA 52.975 52.975 52.456 0.519 RESID 108 (D): CB 42.245 42.245 42.141 0.104 RESID 108 (D): H 9.382 9.382 9.458 -0.076 RESID 109 (V): N 129.641 129.641 126.750 2.891 RESID 109 (V): HA 4.464 4.464 4.471 -0.007 RESID 109 (V): CA 58.694 58.694 58.998 -0.304 RESID 109 (V): CB 33.061 33.061 33.795 -0.734 RESID 109 (V): H 9.181 9.181 8.140 1.041 RESID 110 (P): HA 4.288 4.288 4.321 -0.033 RESID 110 (P): CA 64.107 64.107 64.396 -0.289 RESID 110 (P): CB 31.557 31.557 31.979 -0.422 RESID 111 (G): N 112.873 112.873 110.207 2.666 RESID 111 (G): CA 44.872 44.872 45.280 -0.408 RESID 111 (G): H 8.839 8.839 8.768 0.071 RESID 112 (E): N 118.157 118.157 119.475 -1.318 RESID 112 (E): HA 4.858 4.858 4.655 0.203 RESID 112 (E): CA 52.732 52.732 54.569 -1.837 RESID 112 (E): CB 31.513 31.513 32.509 -0.996 RESID 112 (E): H 8.136 8.136 7.891 0.245 RESID 113 (K): N 121.944 121.944 120.901 1.043 RESID 113 (K): HA 4.208 4.208 4.422 -0.214 RESID 113 (K): CA 55.810 55.810 55.559 0.251 RESID 113 (K): CB 32.157 32.157 33.104 -0.947 RESID 113 (K): H 8.847 8.847 8.546 0.301 RESID 114 (R): N 126.520 126.520 122.452 4.068 RESID 114 (R): HA 4.064 4.064 4.521 -0.457 RESID 114 (R): CA 57.914 57.914 56.841 1.073 RESID 114 (R): CB 30.627 30.627 30.643 -0.016 RESID 114 (R): H 8.539 8.539 8.484 0.055 RESID 115 (Y): N 128.478 128.478 126.788 1.690 RESID 115 (Y): HA 4.671 4.671 4.788 -0.117 RESID 115 (Y): CA 56.519 56.519 56.402 0.117 RESID 115 (Y): CB 40.193 40.193 41.339 -1.146 RESID 115 (Y): H 8.333 8.333 9.356 -1.023 RESID 116 (Y): N 127.101 127.101 128.606 -1.505 RESID 116 (Y): HA 4.553 4.553 4.674 -0.121 RESID 116 (Y): CA 58.502 58.502 58.471 0.031 RESID 116 (Y): CB 38.842 38.842 37.208 1.634 RESID 116 (Y): H 8.740 8.740 8.679 0.061 RESID 117 (L): N 125.574 125.574 125.166 0.408 RESID 117 (L): HA 4.394 4.394 4.389 0.005 RESID 117 (L): CA 57.384 57.384 56.800 0.584 RESID 117 (L): CB 43.272 43.272 42.837 0.435 RESID 117 (L): H 8.427 8.427 8.191 0.236 RESID 118 (I): N 118.478 118.478 118.971 -0.493 RESID 118 (I): HA 4.199 4.199 4.258 -0.059 RESID 118 (I): CA 60.074 60.074 60.290 -0.216 RESID 118 (I): CB 40.895 40.895 39.910 0.985 RESID 118 (I): H 7.983 7.983 8.163 -0.180 RESID 119 (K): N 127.589 127.589 128.948 -1.359 RESID 119 (K): HA 4.778 4.778 4.568 0.210 RESID 119 (K): CA 53.232 53.232 52.954 0.278 RESID 119 (K): CB 32.581 32.581 30.944 1.637 RESID 119 (K): H 8.550 8.550 8.593 -0.043 RESID 120 (P): HA 4.534 4.534 4.707 -0.173 RESID 120 (P): CA 62.395 62.395 62.302 0.093 RESID 120 (P): CB 32.059 32.059 32.683 -0.624 RESID 121 (K): N 122.191 122.191 122.143 0.048 RESID 121 (K): HA 4.136 4.136 4.281 -0.145 RESID 121 (K): CA 55.840 55.840 55.690 0.150 RESID 121 (K): CB 33.162 33.162 29.486 3.676 RESID 121 (K): H 8.406 8.406 8.604 -0.198 RESID 122 (L): N 122.972 122.972 121.554 1.418 RESID 122 (L): HA 4.219 4.219 4.138 0.081 RESID 122 (L): CA 54.494 54.494 56.844 -2.350 RESID 122 (L): CB 41.990 41.990 42.297 -0.307 RESID 122 (L): H 8.158 8.158 8.572 -0.414 RESID 123 (H): N 121.608 121.608 113.387 8.221 RESID 123 (H): HA 4.776 4.776 4.806 -0.030 RESID 123 (H): CA 53.651 53.651 53.807 -0.156 RESID 123 (H): CB 30.145 30.145 31.593 -1.448 RESID 123 (H): H 8.172 8.172 7.770 0.402 RESID 124 (P): HA 4.085 4.085 4.487 -0.402 RESID 124 (P): CA 62.119 62.119 62.766 -0.647 RESID 124 (P): CB 33.900 33.900 32.563 1.337 RESID 125 (V): N 120.758 120.758 121.344 -0.586 RESID 125 (V): HA 4.085 4.085 3.789 0.296 RESID 125 (V): CA 61.791 61.791 64.877 -3.087 RESID 125 (V): CB 32.635 32.635 31.855 0.780 RESID 125 (V): H 8.361 8.361 8.252 0.109 RESID 126 (S): N 119.450 119.450 116.995 2.455 RESID 126 (S): HA 4.417 4.417 4.615 -0.198 RESID 126 (S): CA 57.522 57.522 58.358 -0.836 RESID 126 (S): CB 63.634 63.634 61.460 2.174 RESID 126 (S): H 8.323 8.323 8.426 -0.103 N HA C CA CB H RESID 3 (M): 2.145 0.297 ----- -2.910 0.958 0.152 RESID 4 (G): 5.014 ----- ----- -0.801 ----- 0.577 RESID 5 (S): ----- 0.341 ----- -1.835 2.740 ----- RESID 6 (G): ----- ----- ----- -1.731 ----- ----- RESID 7 (D): 1.801 -0.166 ----- -0.488 0.629 0.237 RESID 8 (T): 0.230 -0.164 ----- -0.666 -0.151 -0.058 RESID 9 (Q): -0.887 -0.166 ----- -0.273 -0.525 -0.981 RESID 10 (L): 0.026 -0.263 ----- -0.225 0.155 -1.396 RESID 11 (F): -3.200 -0.061 ----- -1.913 -0.098 -1.442 RESID 12 (N): -0.890 -0.309 ----- -1.107 -0.677 0.173 RESID 13 (R): -1.356 -0.184 ----- -1.025 1.320 -0.508 RESID 14 (A): 0.240 -0.060 ----- -0.059 0.749 -0.498 RESID 15 (V): -0.474 -0.358 ----- 0.511 -0.358 0.280 RESID 16 (S): -3.154 0.077 ----- -1.078 -0.124 -0.658 RESID 17 (M): -3.450 -0.274 ----- -0.070 0.725 -0.381 RESID 18 (V): 1.994 -0.470 ----- 0.259 1.013 -0.597 RESID 19 (E): -6.639 -0.383 ----- -1.047 0.121 -0.035 RESID 20 (K): 0.908 -0.149 ----- 1.067 0.411 -0.454 RESID 21 (N): 0.022 0.052 ----- 0.622 0.897 -0.176 RESID 22 (K): 0.644 -0.159 ----- -0.382 0.658 0.095 RESID 23 (D): -0.474 -0.064 ----- -0.493 -1.049 -0.198 RESID 24 (I): 0.973 -0.166 ----- -2.070 -2.209 0.287 RESID 25 (R): -1.997 -0.052 ----- -0.024 0.298 -0.654 RESID 26 (S): -4.384 0.181 ----- -1.208 -0.638 -0.836 RESID 27 (L): 2.937 -0.014 ----- -0.223 0.435 -0.381 RESID 28 (L): 0.143 -0.378 ----- -0.321 1.155 -0.688 RESID 29 (Q): 1.891 -0.095 ----- -0.890 -0.203 0.166 RESID 30 (C): -3.615 0.074 ----- 1.251 2.166 -0.977 RESID 31 (D): 0.416 0.219 ----- -4.194 -2.408 1.128 RESID 32 (D): 7.186 0.669 ----- -3.363 2.351 -0.921 RESID 33 (G): 3.690 ----- ----- -0.907 ----- -0.597 RESID 34 (I): ----- 0.030 ----- -0.705 -0.762 ----- RESID 35 (T): -0.416 -0.139 ----- -0.187 -1.752 -0.669 RESID 36 (G): 0.408 ----- ----- -0.379 ----- 0.247 RESID 37 (K): -2.024 -0.228 ----- -1.365 0.483 -0.129 RESID 38 (E): 0.321 -0.521 ----- 0.993 -2.221 -0.298 RESID 39 (R): 7.790 -0.259 ----- 0.161 -1.406 0.375 RESID 40 (L): 2.935 0.014 ----- -1.364 -0.258 0.190 RESID 41 (K): -1.233 -0.013 ----- 0.075 -1.255 0.222 RESID 42 (A): -1.322 0.617 ----- -0.442 0.406 0.188 RESID 43 (Y): -2.712 -0.087 ----- -0.647 -1.343 -0.842 RESID 44 (G): -1.582 ----- ----- -1.700 ----- -1.338 RESID 45 (E): 0.524 -0.102 ----- 2.655 -1.714 0.583 RESID 46 (L): 3.280 0.122 ----- -2.554 0.765 1.252 RESID 47 (I): 11.596 0.274 ----- -2.255 1.276 0.728 RESID 48 (T): 1.995 0.351 ----- -4.062 0.707 0.592 RESID 49 (N): 1.424 0.035 ----- -0.454 -0.039 0.526 RESID 50 (D): -0.501 1.265 ----- -2.131 0.670 0.232 RESID 51 (K): 2.504 0.268 ----- -0.606 -0.470 0.925 RESID 52 (W): 3.113 -0.153 ----- -0.745 -1.123 -0.074 RESID 53 (T): 4.907 -0.254 ----- 0.106 0.070 -0.310 RESID 54 (R): 0.453 0.167 ----- -2.753 0.722 -0.039 RESID 55 (N): 1.767 -0.070 ----- -0.610 -0.449 -0.432 RESID 56 (R): 1.136 -0.272 ----- 0.395 -0.191 -0.140 RESID 57 (P): ----- -0.505 ----- 1.002 -0.909 ----- RESID 58 (I): 1.243 0.149 ----- -2.072 1.441 -0.082 RESID 59 (V): 3.383 -0.183 ----- -0.129 -0.432 0.141 RESID 60 (S): 2.977 -0.389 ----- 0.406 0.439 -0.656 RESID 61 (T): -0.241 0.362 ----- -1.083 0.753 0.358 RESID 62 (K): -2.144 0.464 ----- 0.088 2.325 0.342 RESID 63 (K): -3.358 -0.038 ----- -0.116 1.181 -0.186 RESID 64 (L): -1.828 0.376 ----- 0.192 2.348 -0.127 RESID 65 (D): -3.239 -0.178 ----- -2.131 -1.156 0.551 RESID 66 (K): -4.269 0.198 ----- -1.280 0.507 -0.493 RESID 67 (E): -1.069 0.081 ----- -0.666 -0.434 -0.041 RESID 68 (G): 1.311 ----- ----- 0.384 ----- -0.461 RESID 69 (R): 1.336 -0.183 ----- 0.290 -1.880 1.102 RESID 70 (T): -0.012 -0.211 ----- 0.670 -0.431 0.229 RESID 71 (H): 0.297 0.382 ----- -1.456 0.382 -0.364 RESID 72 (H): -5.791 -0.252 ----- 0.268 2.660 -0.553 RESID 73 (Y): -3.849 0.330 ----- -1.468 -0.420 0.442 RESID 74 (M): -0.587 -0.784 ----- 0.400 1.048 -0.864 RESID 75 (R): -0.534 -0.218 ----- -0.831 1.365 -0.191 RESID 76 (F): -1.744 -1.058 ----- 0.006 -2.635 -0.593 RESID 77 (H): -1.390 -0.200 ----- -1.023 -1.237 -0.458 RESID 78 (V): -3.742 0.173 ----- 0.383 -1.031 -1.590 RESID 79 (E): 3.488 0.448 ----- -0.992 2.168 0.097 RESID 80 (S): 1.541 0.157 ----- -2.912 3.568 0.158 RESID 81 (K): -1.123 -0.221 ----- 0.689 -0.746 1.639 RESID 82 (K): 0.498 -0.102 ----- 0.894 2.376 0.025 RESID 83 (K): 0.014 0.071 ----- -1.058 2.755 0.289 RESID 84 (I): -1.658 -0.169 ----- 0.148 0.891 -0.591 RESID 85 (A): -2.769 -0.106 ----- -0.332 1.042 -0.049 RESID 86 (L): 0.556 -0.213 ----- 0.635 -0.940 -0.677 RESID 87 (V): 1.646 -0.219 ----- -0.023 -1.267 0.032 RESID 88 (H): -3.037 -0.456 ----- 1.436 0.977 -0.670 RESID 89 (L): -7.159 -0.049 ----- -0.482 -0.156 -1.113 RESID 90 (E): -3.614 -0.524 ----- -1.174 -0.174 -0.684 RESID 91 (A): 1.208 -0.197 ----- -0.735 -0.109 -0.019 RESID 92 (K): 2.608 -0.422 ----- 0.532 1.081 0.180 RESID 93 (E): 1.248 0.064 ----- -0.639 1.340 -0.292 RESID 94 (S): 0.692 0.394 ----- -5.341 -0.070 0.537 RESID 95 (K): ----- -0.183 ----- -1.470 0.408 ----- RESID 96 (Q): 0.622 -0.241 ----- 1.076 0.022 0.154 RESID 97 (N): -1.579 -0.012 ----- 0.382 -0.891 0.440 RESID 98 (Y): -1.642 0.219 ----- -2.479 -0.130 -0.525 RESID 99 (Q): 3.014 -0.173 ----- 0.547 -1.545 0.101 RESID 100 (P): ----- 0.054 ----- 0.216 0.613 ----- RESID 101 (D): -0.223 0.170 ----- -0.860 1.104 -0.503 RESID 102 (F): 1.799 0.028 ----- -1.230 0.691 0.640 RESID 103 (I): -7.894 0.786 ----- -3.539 0.910 0.104 RESID 104 (N): 3.076 -0.014 ----- -0.092 -0.419 -0.724 RESID 105 (M): 5.075 0.097 ----- 1.002 -0.683 1.061 RESID 106 (Y): 5.025 -0.010 ----- -0.680 -0.765 0.107 RESID 107 (V): -3.127 0.476 ----- -1.453 1.172 -0.308 RESID 108 (D): 0.777 0.185 ----- 0.519 0.104 -0.076 RESID 109 (V): 2.891 -0.007 ----- -0.304 -0.734 1.041 RESID 110 (P): ----- -0.033 ----- -0.289 -0.422 ----- RESID 111 (G): 2.666 ----- ----- -0.408 ----- 0.071 RESID 112 (E): -1.318 0.203 ----- -1.837 -0.996 0.245 RESID 113 (K): 1.043 -0.214 ----- 0.251 -0.947 0.301 RESID 114 (R): 4.068 -0.457 ----- 1.073 -0.016 0.055 RESID 115 (Y): 1.690 -0.117 ----- 0.117 -1.146 -1.023 RESID 116 (Y): -1.505 -0.121 ----- 0.031 1.634 0.061 RESID 117 (L): 0.408 0.005 ----- 0.584 0.435 0.236 RESID 118 (I): -0.493 -0.059 ----- -0.216 0.985 -0.180 RESID 119 (K): -1.359 0.210 ----- 0.278 1.637 -0.043 RESID 120 (P): ----- -0.173 ----- 0.093 -0.624 ----- RESID 121 (K): 0.048 -0.145 ----- 0.150 3.676 -0.198 RESID 122 (L): 1.418 0.081 ----- -2.350 -0.307 -0.414 RESID 123 (H): 8.221 -0.030 ----- -0.156 -1.448 0.402 RESID 124 (P): ----- -0.402 ----- -0.647 1.337 ----- RESID 125 (V): -0.586 0.296 ----- -3.087 0.780 0.109 RESID 126 (S): 2.455 -0.198 ----- -0.836 2.174 -0.103 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 116 Average Difference: -0.249 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 132 Average Difference: 0.010 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 125 Average Difference: 0.638 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 118 Average Difference: -0.202 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 116 Average Difference: 0.100 +/- 0.578 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.995 -2.180 RESID 2 (A): HA 4.293 4.293 4.623 -0.330 RESID 2 (A): CA 52.085 52.085 52.230 -0.145 RESID 2 (A): CB 19.067 19.067 17.933 1.134 RESID 2 (A): H 8.102 8.102 8.452 -0.350 RESID 3 (M): N 119.897 119.897 121.121 -1.224 RESID 3 (M): HA 4.401 4.401 4.271 0.130 RESID 3 (M): CA 55.339 55.339 58.500 -3.161 RESID 3 (M): CB 32.938 32.938 32.832 0.106 RESID 3 (M): H 8.501 8.501 8.545 -0.044 RESID 4 (G): N 110.174 110.174 105.952 4.222 RESID 4 (G): CA 44.706 44.706 45.018 -0.312 RESID 4 (G): H 8.498 8.498 8.742 -0.244 RESID 5 (S): HA 4.368 4.368 4.632 -0.264 RESID 5 (S): CA 58.467 58.467 58.499 -0.032 RESID 5 (S): CB 63.530 63.530 64.126 -0.596 RESID 6 (G): CA 45.983 45.983 48.250 -2.267 RESID 7 (D): N 122.649 122.649 120.221 2.428 RESID 7 (D): HA 4.375 4.375 4.510 -0.135 RESID 7 (D): CA 56.523 56.523 57.329 -0.806 RESID 7 (D): CB 40.235 40.235 39.344 0.891 RESID 7 (D): H 8.457 8.457 8.772 -0.315 RESID 8 (T): N 116.751 116.751 116.897 -0.146 RESID 8 (T): HA 3.853 3.853 4.006 -0.153 RESID 8 (T): CA 66.104 66.104 67.797 -1.693 RESID 8 (T): CB 68.047 68.047 68.516 -0.469 RESID 8 (T): H 8.128 8.128 8.135 -0.007 RESID 9 (Q): N 120.186 120.186 121.404 -1.218 RESID 9 (Q): HA 4.038 4.038 4.118 -0.080 RESID 9 (Q): CA 58.699 58.699 59.563 -0.864 RESID 9 (Q): CB 28.100 28.100 28.741 -0.641 RESID 9 (Q): H 7.831 7.831 8.846 -1.015 RESID 10 (L): N 120.735 120.735 120.300 0.435 RESID 10 (L): HA 3.917 3.917 4.125 -0.208 RESID 10 (L): CA 58.126 58.126 58.363 -0.237 RESID 10 (L): CB 41.935 41.935 41.776 0.159 RESID 10 (L): H 7.670 7.670 9.114 -1.444 RESID 11 (F): N 117.802 117.802 120.597 -2.795 RESID 11 (F): HA 3.821 3.821 3.812 0.009 RESID 11 (F): CA 60.224 60.224 62.188 -1.964 RESID 11 (F): CB 38.798 38.798 38.860 -0.062 RESID 11 (F): H 7.939 7.939 9.276 -1.337 RESID 12 (N): N 117.152 117.152 118.210 -1.058 RESID 12 (N): HA 3.868 3.868 4.221 -0.353 RESID 12 (N): CA 55.410 55.410 56.780 -1.370 RESID 12 (N): CB 37.188 37.188 38.003 -0.815 RESID 12 (N): H 8.562 8.562 8.767 -0.205 RESID 13 (R): N 119.825 119.825 121.035 -1.210 RESID 13 (R): HA 3.914 3.914 4.103 -0.189 RESID 13 (R): CA 58.623 58.623 59.714 -1.091 RESID 13 (R): CB 31.719 31.719 30.397 1.322 RESID 13 (R): H 8.006 8.006 8.766 -0.760 RESID 14 (A): N 122.749 122.749 122.608 0.141 RESID 14 (A): HA 3.938 3.938 3.890 0.048 RESID 14 (A): CA 54.976 54.976 54.893 0.083 RESID 14 (A): CB 19.446 19.446 18.699 0.747 RESID 14 (A): H 8.163 8.163 8.549 -0.386 RESID 15 (V): N 118.460 118.460 119.192 -0.732 RESID 15 (V): HA 3.219 3.219 3.634 -0.415 RESID 15 (V): CA 66.611 66.611 65.042 1.569 RESID 15 (V): CB 30.889 30.889 30.704 0.185 RESID 15 (V): H 8.718 8.718 8.426 0.292 RESID 16 (S): N 113.102 113.102 116.026 -2.924 RESID 16 (S): HA 4.144 4.144 4.098 0.046 RESID 16 (S): CA 60.888 60.888 62.039 -1.151 RESID 16 (S): CB 62.503 62.503 62.553 -0.050 RESID 16 (S): H 7.243 7.243 8.089 -0.846 RESID 17 (M): N 117.447 117.447 120.706 -3.259 RESID 17 (M): HA 3.875 3.875 4.144 -0.269 RESID 17 (M): CA 58.575 58.575 58.630 -0.055 RESID 17 (M): CB 33.489 33.489 32.628 0.861 RESID 17 (M): H 7.232 7.232 7.384 -0.152 RESID 18 (V): N 117.842 117.842 115.469 2.373 RESID 18 (V): HA 3.357 3.357 3.778 -0.421 RESID 18 (V): CA 66.065 66.065 65.755 0.310 RESID 18 (V): CB 31.686 31.686 30.685 1.001 RESID 18 (V): H 7.678 7.678 7.713 -0.035 RESID 19 (E): N 113.150 113.150 120.751 -7.601 RESID 19 (E): HA 3.618 3.618 3.960 -0.342 RESID 19 (E): CA 58.198 58.198 59.959 -1.761 RESID 19 (E): CB 29.786 29.786 29.587 0.199 RESID 19 (E): H 8.378 8.378 8.654 -0.276 RESID 20 (K): N 114.076 114.076 114.847 -0.771 RESID 20 (K): HA 4.243 4.243 4.376 -0.133 RESID 20 (K): CA 55.725 55.725 54.407 1.318 RESID 20 (K): CB 33.032 33.032 32.194 0.838 RESID 20 (K): H 7.072 7.072 8.067 -0.995 RESID 21 (N): N 121.025 121.025 120.964 0.061 RESID 21 (N): HA 4.555 4.555 4.552 0.003 RESID 21 (N): CA 53.766 53.766 52.365 1.401 RESID 21 (N): CB 39.835 39.835 38.947 0.888 RESID 21 (N): H 7.230 7.230 7.407 -0.177 RESID 22 (K): N 128.112 128.112 127.761 0.351 RESID 22 (K): HA 3.698 3.698 3.889 -0.191 RESID 22 (K): CA 59.519 59.519 59.579 -0.060 RESID 22 (K): CB 32.140 32.140 31.395 0.744 RESID 22 (K): H 8.846 8.846 8.781 0.065 RESID 23 (D): N 120.250 120.250 120.548 -0.298 RESID 23 (D): HA 4.297 4.297 4.332 -0.035 RESID 23 (D): CA 56.787 56.787 56.974 -0.187 RESID 23 (D): CB 39.444 39.444 39.892 -0.447 RESID 23 (D): H 7.731 7.731 8.562 -0.831 RESID 24 (I): N 121.988 121.988 120.678 1.310 RESID 24 (I): HA 3.219 3.219 3.379 -0.160 RESID 24 (I): CA 63.375 63.375 65.318 -1.943 RESID 24 (I): CB 35.424 35.424 37.680 -2.256 RESID 24 (I): H 8.431 8.431 7.162 1.269 RESID 25 (R): N 118.181 118.181 120.088 -1.907 RESID 25 (R): HA 3.810 3.810 3.816 -0.006 RESID 25 (R): CA 60.546 60.546 60.482 0.064 RESID 25 (R): CB 30.205 30.205 29.838 0.367 RESID 25 (R): H 8.206 8.206 8.830 -0.624 RESID 26 (S): N 112.549 112.549 116.149 -3.600 RESID 26 (S): HA 4.373 4.373 4.138 0.235 RESID 26 (S): CA 61.040 61.040 62.004 -0.964 RESID 26 (S): CB 62.096 62.096 62.944 -0.848 RESID 26 (S): H 7.518 7.518 8.509 -0.991 RESID 27 (L): N 125.275 125.275 122.968 2.307 RESID 27 (L): HA 4.013 4.013 4.054 -0.041 RESID 27 (L): CA 57.652 57.652 57.607 0.045 RESID 27 (L): CB 42.548 42.548 42.133 0.415 RESID 27 (L): H 8.050 8.050 7.963 0.087 RESID 28 (L): N 114.725 114.725 113.821 0.904 RESID 28 (L): HA 3.863 3.863 4.210 -0.347 RESID 28 (L): CA 54.299 54.299 54.875 -0.576 RESID 28 (L): CB 42.874 42.874 41.502 1.372 RESID 28 (L): H 8.010 8.010 8.384 -0.374 RESID 29 (Q): N 116.444 116.444 113.867 2.577 RESID 29 (Q): HA 3.854 3.854 3.949 -0.095 RESID 29 (Q): CA 55.652 55.652 56.554 -0.902 RESID 29 (Q): CB 25.300 25.300 25.277 0.023 RESID 29 (Q): H 7.972 7.972 8.165 -0.193 RESID 30 (C): N 116.363 116.363 119.745 -3.382 RESID 30 (C): HA 4.133 4.133 4.147 -0.014 RESID 30 (C): CA 61.559 61.559 60.707 0.852 RESID 30 (C): CB 27.701 27.701 25.561 2.140 RESID 30 (C): H 7.847 7.847 8.805 -0.958 RESID 31 (D): N 125.091 125.091 126.344 -1.253 RESID 31 (D): HA 4.598 4.598 4.808 -0.210 RESID 31 (D): CA 52.428 52.428 53.386 -0.959 RESID 31 (D): CB 39.156 39.156 42.738 -3.582 RESID 31 (D): H 9.918 9.918 8.464 1.454 RESID 32 (D): N 124.593 124.593 123.564 1.029 RESID 32 (D): HA 5.131 5.131 4.708 0.423 RESID 32 (D): CA 52.190 52.190 54.972 -2.782 RESID 32 (D): CB 41.542 41.542 41.800 -0.258 RESID 32 (D): H 7.532 7.532 8.325 -0.793 RESID 33 (G): N 109.888 109.888 111.797 -1.909 RESID 33 (G): CA 44.840 44.840 45.923 -1.083 RESID 33 (G): H 7.912 7.912 9.312 -1.400 RESID 34 (I): HA 3.978 3.978 3.994 -0.016 RESID 34 (I): CA 63.210 63.210 63.337 -0.127 RESID 34 (I): CB 38.027 38.027 38.664 -0.637 RESID 35 (T): N 109.823 109.823 111.849 -2.026 RESID 35 (T): HA 4.291 4.291 4.464 -0.173 RESID 35 (T): CA 61.511 61.511 60.554 0.957 RESID 35 (T): CB 68.374 68.374 68.648 -0.274 RESID 35 (T): H 7.995 7.995 8.002 -0.007 RESID 36 (G): N 109.916 109.916 110.827 -0.911 RESID 36 (G): CA 44.282 44.282 45.162 -0.880 RESID 36 (G): H 7.564 7.564 7.950 -0.386 RESID 37 (K): N 119.833 119.833 122.390 -2.557 RESID 37 (K): HA 4.442 4.442 5.080 -0.638 RESID 37 (K): CA 54.520 54.520 55.346 -0.826 RESID 37 (K): CB 33.208 33.208 33.988 -0.780 RESID 37 (K): H 8.236 8.236 8.254 -0.018 RESID 38 (E): N 125.697 125.697 124.570 1.127 RESID 38 (E): HA 3.907 3.907 4.553 -0.646 RESID 38 (E): CA 56.731 56.731 55.355 1.376 RESID 38 (E): CB 29.779 29.779 32.137 -2.358 RESID 38 (E): H 8.175 8.175 9.639 -1.464 RESID 39 (R): N 128.738 128.738 122.851 5.887 RESID 39 (R): HA 4.260 4.260 4.492 -0.232 RESID 39 (R): CA 55.343 55.343 55.365 -0.022 RESID 39 (R): CB 29.529 29.529 30.719 -1.190 RESID 39 (R): H 8.920 8.920 8.499 0.421 RESID 40 (L): N 127.659 127.659 125.160 2.499 RESID 40 (L): HA 4.488 4.488 4.571 -0.083 RESID 40 (L): CA 53.848 53.848 54.888 -1.040 RESID 40 (L): CB 42.333 42.333 42.717 -0.384 RESID 40 (L): H 8.670 8.670 8.535 0.135 RESID 41 (K): N 121.136 121.136 122.782 -1.646 RESID 41 (K): HA 4.647 4.647 4.690 -0.043 RESID 41 (K): CA 55.062 55.062 54.671 0.391 RESID 41 (K): CB 35.064 35.064 36.519 -1.455 RESID 41 (K): H 8.273 8.273 8.275 -0.002 RESID 42 (A): N 123.758 123.758 125.447 -1.689 RESID 42 (A): HA 5.605 5.605 5.166 0.439 RESID 42 (A): CA 50.529 50.529 50.875 -0.346 RESID 42 (A): CB 22.577 22.577 21.836 0.741 RESID 42 (A): H 8.488 8.488 8.430 0.058 RESID 43 (Y): N 116.716 116.716 119.558 -2.842 RESID 43 (Y): HA 4.758 4.758 4.944 -0.186 RESID 43 (Y): CA 55.975 55.975 55.777 0.198 RESID 43 (Y): CB 38.409 38.409 40.027 -1.618 RESID 43 (Y): H 8.123 8.123 9.185 -1.062 RESID 44 (G): N 106.591 106.591 106.945 -0.354 RESID 44 (G): CA 45.172 45.172 44.815 0.357 RESID 44 (G): H 8.663 8.663 8.747 -0.084 RESID 45 (E): N 118.850 118.850 121.313 -2.463 RESID 45 (E): HA 4.310 4.310 3.546 0.764 RESID 45 (E): CA 56.286 56.286 58.042 -1.756 RESID 45 (E): CB 31.304 31.304 28.754 2.550 RESID 45 (E): H 8.287 8.287 8.938 -0.651 RESID 46 (L): N 124.692 124.692 124.752 -0.060 RESID 46 (L): HA 4.361 4.361 3.824 0.537 RESID 46 (L): CA 54.967 54.967 57.356 -2.389 RESID 46 (L): CB 41.980 41.980 42.183 -0.203 RESID 46 (L): H 9.010 9.010 8.030 0.980 RESID 47 (I): N 123.302 123.302 117.249 6.053 RESID 47 (I): HA 4.272 4.272 3.758 0.514 RESID 47 (I): CA 60.399 60.399 64.266 -3.867 RESID 47 (I): CB 38.676 38.676 38.108 0.568 RESID 47 (I): H 8.407 8.407 7.448 0.959 RESID 48 (T): N 117.749 117.749 113.831 3.918 RESID 48 (T): HA 4.330 4.330 4.237 0.093 RESID 48 (T): CA 61.234 61.234 64.839 -3.605 RESID 48 (T): CB 69.327 69.327 68.978 0.349 RESID 48 (T): H 8.183 8.183 7.559 0.624 RESID 49 (N): N 120.102 120.102 119.583 0.519 RESID 49 (N): HA 4.585 4.585 4.566 0.019 RESID 49 (N): CA 53.193 53.193 55.681 -2.488 RESID 49 (N): CB 38.261 38.261 38.292 -0.031 RESID 49 (N): H 8.418 8.418 8.354 0.064 RESID 50 (D): N 119.783 119.783 119.516 0.267 RESID 50 (D): HA 4.454 4.454 4.372 0.082 RESID 50 (D): CA 53.950 53.950 56.237 -2.287 RESID 50 (D): CB 41.231 41.231 40.440 0.791 RESID 50 (D): H 8.096 8.096 8.240 -0.144 RESID 51 (K): N 120.547 120.547 119.302 1.245 RESID 51 (K): HA 4.017 4.017 3.786 0.231 RESID 51 (K): CA 56.633 56.633 58.202 -1.569 RESID 51 (K): CB 32.052 32.052 32.474 -0.422 RESID 51 (K): H 8.173 8.173 7.423 0.750 RESID 52 (W): N 120.062 120.062 116.194 3.868 RESID 52 (W): HA 4.617 4.617 4.749 -0.132 RESID 52 (W): CA 57.045 57.045 58.304 -1.259 RESID 52 (W): CB 29.251 29.251 30.660 -1.409 RESID 52 (W): H 8.094 8.094 8.422 -0.328 RESID 53 (T): N 115.770 115.770 109.501 6.269 RESID 53 (T): HA 4.262 4.262 4.505 -0.243 RESID 53 (T): CA 61.625 61.625 61.749 -0.124 RESID 53 (T): CB 69.153 69.153 69.412 -0.259 RESID 53 (T): H 7.789 7.789 8.048 -0.259 RESID 54 (R): N 122.136 122.136 121.120 1.016 RESID 54 (R): HA 4.133 4.133 3.937 0.196 RESID 54 (R): CA 56.038 56.038 59.022 -2.983 RESID 54 (R): CB 30.441 30.441 29.377 1.064 RESID 54 (R): H 8.191 8.191 8.285 -0.094 RESID 55 (N): N 117.842 117.842 116.233 1.609 RESID 55 (N): HA 4.713 4.713 4.737 -0.024 RESID 55 (N): CA 52.873 52.873 53.273 -0.400 RESID 55 (N): CB 38.769 38.769 39.262 -0.493 RESID 55 (N): H 8.205 8.205 8.401 -0.196 RESID 56 (R): N 121.615 121.615 122.493 -0.878 RESID 56 (R): HA 4.542 4.542 4.839 -0.297 RESID 56 (R): CA 53.765 53.765 52.785 0.980 RESID 56 (R): CB 30.009 30.009 31.377 -1.368 RESID 56 (R): H 8.246 8.246 8.516 -0.270 RESID 57 (P): HA 4.273 4.273 4.765 -0.492 RESID 57 (P): CA 62.424 62.424 61.854 0.570 RESID 57 (P): CB 31.987 31.987 32.863 -0.876 RESID 58 (I): N 122.700 122.700 120.858 1.842 RESID 58 (I): HA 4.089 4.089 4.019 0.070 RESID 58 (I): CA 60.655 60.655 62.577 -1.922 RESID 58 (I): CB 37.111 37.111 35.753 1.358 RESID 58 (I): H 8.098 8.098 8.435 -0.337 RESID 59 (V): N 124.097 124.097 118.446 5.651 RESID 59 (V): HA 4.549 4.549 4.630 -0.081 RESID 59 (V): CA 59.613 59.613 59.397 0.216 RESID 59 (V): CB 34.980 34.980 35.863 -0.883 RESID 59 (V): H 8.167 8.167 8.228 -0.061 RESID 60 (S): N 119.752 119.752 117.306 2.446 RESID 60 (S): HA 5.136 5.136 5.118 0.018 RESID 60 (S): CA 56.467 56.467 57.002 -0.535 RESID 60 (S): CB 64.890 64.890 63.965 0.925 RESID 60 (S): H 8.592 8.592 8.642 -0.050 RESID 61 (T): N 117.559 117.559 118.821 -1.262 RESID 61 (T): HA 4.576 4.576 4.245 0.331 RESID 61 (T): CA 61.348 61.348 62.136 -0.788 RESID 61 (T): CB 70.276 70.276 69.315 0.961 RESID 61 (T): H 9.214 9.214 8.984 0.230 RESID 62 (K): N 123.743 123.743 127.663 -3.920 RESID 62 (K): HA 5.507 5.507 4.323 1.184 RESID 62 (K): CA 54.843 54.843 56.687 -1.844 RESID 62 (K): CB 35.211 35.211 32.263 2.948 RESID 62 (K): H 8.687 8.687 8.256 0.431 RESID 63 (K): N 121.218 121.218 123.601 -2.383 RESID 63 (K): HA 4.595 4.595 4.662 -0.067 RESID 63 (K): CA 54.760 54.760 54.960 -0.200 RESID 63 (K): CB 36.712 36.712 36.658 0.054 RESID 63 (K): H 8.797 8.797 8.523 0.274 RESID 64 (L): N 124.605 124.605 124.193 0.412 RESID 64 (L): HA 4.920 4.920 4.927 -0.007 RESID 64 (L): CA 53.797 53.797 53.453 0.344 RESID 64 (L): CB 43.553 43.553 42.652 0.901 RESID 64 (L): H 8.604 8.604 8.695 -0.091 RESID 65 (D): N 122.577 122.577 125.595 -3.018 RESID 65 (D): HA 4.664 4.664 4.713 -0.049 RESID 65 (D): CA 51.824 51.824 53.786 -1.962 RESID 65 (D): CB 41.277 41.277 42.708 -1.431 RESID 65 (D): H 8.455 8.455 9.184 -0.729 RESID 66 (K): N 117.718 117.718 122.389 -4.671 RESID 66 (K): HA 4.052 4.052 3.919 0.133 RESID 66 (K): CA 58.116 58.116 59.301 -1.185 RESID 66 (K): CB 31.677 31.677 31.523 0.154 RESID 66 (K): H 8.339 8.339 8.845 -0.506 RESID 67 (E): N 118.253 118.253 118.352 -0.099 RESID 67 (E): HA 4.323 4.323 4.232 0.091 RESID 67 (E): CA 56.018 56.018 56.599 -0.581 RESID 67 (E): CB 29.587 29.587 29.783 -0.196 RESID 67 (E): H 8.096 8.096 8.233 -0.137 RESID 68 (G): N 107.960 107.960 106.368 1.592 RESID 68 (G): CA 45.213 45.213 44.864 0.349 RESID 68 (G): H 8.168 8.168 8.403 -0.235 RESID 69 (R): N 121.436 121.436 118.885 2.551 RESID 69 (R): HA 4.482 4.482 4.914 -0.432 RESID 69 (R): CA 54.229 54.229 53.115 1.114 RESID 69 (R): CB 30.399 30.399 32.992 -2.593 RESID 69 (R): H 8.590 8.590 7.568 1.022 RESID 70 (T): N 120.709 120.709 120.987 -0.278 RESID 70 (T): HA 4.298 4.298 4.812 -0.514 RESID 70 (T): CA 64.365 64.365 63.152 1.213 RESID 70 (T): CB 68.832 68.832 68.840 -0.008 RESID 70 (T): H 8.822 8.822 8.511 0.311 RESID 71 (H): N 127.496 127.496 126.792 0.704 RESID 71 (H): HA 5.138 5.138 4.886 0.252 RESID 71 (H): CA 53.948 53.948 55.114 -1.166 RESID 71 (H): CB 31.791 31.791 31.931 -0.140 RESID 71 (H): H 9.384 9.384 9.746 -0.362 RESID 72 (H): N 121.684 121.684 126.731 -5.047 RESID 72 (H): HA 5.094 5.094 4.834 0.260 RESID 72 (H): CA 54.390 54.390 54.799 -0.409 RESID 72 (H): CB 33.961 33.961 30.982 2.979 RESID 72 (H): H 9.076 9.076 9.353 -0.277 RESID 73 (Y): N 121.287 121.287 126.037 -4.750 RESID 73 (Y): HA 5.305 5.305 4.965 0.340 RESID 73 (Y): CA 56.017 56.017 57.621 -1.604 RESID 73 (Y): CB 39.479 39.479 38.478 1.001 RESID 73 (Y): H 9.305 9.305 9.114 0.191 RESID 74 (M): N 124.078 124.078 125.056 -0.978 RESID 74 (M): HA 4.867 4.867 5.569 -0.702 RESID 74 (M): CA 54.701 54.701 54.589 0.112 RESID 74 (M): CB 38.007 38.007 37.029 0.978 RESID 74 (M): H 8.761 8.761 9.356 -0.595 RESID 75 (R): N 123.962 123.962 123.908 0.054 RESID 75 (R): HA 5.471 5.471 5.484 -0.013 RESID 75 (R): CA 53.340 53.340 54.481 -1.141 RESID 75 (R): CB 34.441 34.441 33.662 0.779 RESID 75 (R): H 8.427 8.427 8.755 -0.328 RESID 76 (F): N 114.935 114.935 115.196 -0.261 RESID 76 (F): HA 4.621 4.621 5.184 -0.563 RESID 76 (F): CA 55.856 55.856 56.195 -0.339 RESID 76 (F): CB 39.167 39.167 41.392 -2.225 RESID 76 (F): H 8.296 8.296 8.721 -0.425 RESID 77 (H): N 117.830 117.830 119.246 -1.416 RESID 77 (H): HA 5.451 5.451 5.570 -0.119 RESID 77 (H): CA 54.767 54.767 55.559 -0.792 RESID 77 (H): CB 31.102 31.102 32.440 -1.338 RESID 77 (H): H 9.190 9.190 9.573 -0.383 RESID 78 (V): N 114.372 114.372 116.743 -2.371 RESID 78 (V): HA 5.110 5.110 5.016 0.094 RESID 78 (V): CA 59.653 59.653 58.982 0.671 RESID 78 (V): CB 35.073 35.073 35.987 -0.914 RESID 78 (V): H 7.860 7.860 9.391 -1.531 RESID 79 (E): N 126.076 126.076 123.598 2.478 RESID 79 (E): HA 5.400 5.400 4.776 0.624 RESID 79 (E): CA 54.316 54.316 55.198 -0.882 RESID 79 (E): CB 34.060 34.060 32.053 2.006 RESID 79 (E): H 9.213 9.213 9.253 -0.040 RESID 80 (S): N 124.627 124.627 123.942 0.685 RESID 80 (S): HA 4.892 4.892 4.579 0.313 RESID 80 (S): CA 54.930 54.930 58.043 -3.113 RESID 80 (S): CB 67.503 67.503 64.151 3.352 RESID 80 (S): H 9.464 9.464 9.248 0.216 RESID 81 (K): N 119.240 119.240 118.393 0.847 RESID 81 (K): HA 4.000 4.000 4.213 -0.213 RESID 81 (K): CA 59.099 59.099 58.394 0.705 RESID 81 (K): CB 31.721 31.721 32.314 -0.593 RESID 81 (K): H 10.052 10.052 8.419 1.633 RESID 82 (K): N 114.688 114.688 115.144 -0.456 RESID 82 (K): HA 4.365 4.365 4.417 -0.052 RESID 82 (K): CA 56.211 56.211 56.151 0.060 RESID 82 (K): CB 36.484 36.484 35.345 1.139 RESID 82 (K): H 7.782 7.782 8.045 -0.263 RESID 83 (K): N 118.992 118.992 119.938 -0.946 RESID 83 (K): HA 4.749 4.749 4.755 -0.006 RESID 83 (K): CA 53.590 53.590 54.214 -0.624 RESID 83 (K): CB 39.218 39.218 36.157 3.061 RESID 83 (K): H 7.962 7.962 8.623 -0.661 RESID 84 (I): N 118.513 118.513 120.439 -1.926 RESID 84 (I): HA 4.556 4.556 4.747 -0.191 RESID 84 (I): CA 60.643 60.643 60.523 0.121 RESID 84 (I): CB 39.946 39.946 39.185 0.761 RESID 84 (I): H 7.927 7.927 8.508 -0.581 RESID 85 (A): N 127.327 127.327 129.669 -2.342 RESID 85 (A): HA 5.048 5.048 5.061 -0.013 RESID 85 (A): CA 49.316 49.316 49.619 -0.303 RESID 85 (A): CB 24.205 24.205 23.110 1.095 RESID 85 (A): H 9.211 9.211 9.194 0.017 RESID 86 (L): N 122.978 122.978 122.580 0.398 RESID 86 (L): HA 4.554 4.554 4.704 -0.150 RESID 86 (L): CA 53.671 53.671 53.095 0.576 RESID 86 (L): CB 44.396 44.396 45.093 -0.697 RESID 86 (L): H 8.312 8.312 8.607 -0.295 RESID 87 (V): N 127.511 127.511 126.196 1.315 RESID 87 (V): HA 4.244 4.244 4.498 -0.254 RESID 87 (V): CA 60.226 60.226 60.450 -0.224 RESID 87 (V): CB 31.609 31.609 32.635 -1.026 RESID 87 (V): H 9.017 9.017 9.001 0.016 RESID 88 (H): N 124.227 124.227 127.454 -3.227 RESID 88 (H): HA 4.687 4.687 4.829 -0.142 RESID 88 (H): CA 54.314 54.314 53.156 1.158 RESID 88 (H): CB 33.245 33.245 32.391 0.854 RESID 88 (H): H 8.104 8.104 8.807 -0.703 RESID 89 (L): N 121.992 121.992 128.593 -6.601 RESID 89 (L): HA 5.050 5.050 4.927 0.123 RESID 89 (L): CA 52.983 52.983 53.406 -0.423 RESID 89 (L): CB 46.355 46.355 46.252 0.103 RESID 89 (L): H 8.600 8.600 9.486 -0.886 RESID 90 (E): N 121.551 121.551 125.844 -4.293 RESID 90 (E): HA 5.253 5.253 5.693 -0.440 RESID 90 (E): CA 53.422 53.422 54.500 -1.078 RESID 90 (E): CB 33.238 33.238 32.920 0.318 RESID 90 (E): H 8.816 8.816 9.329 -0.513 RESID 91 (A): N 128.266 128.266 128.011 0.255 RESID 91 (A): HA 5.385 5.385 5.592 -0.207 RESID 91 (A): CA 49.164 49.164 49.823 -0.659 RESID 91 (A): CB 23.227 23.227 23.306 -0.079 RESID 91 (A): H 9.287 9.287 8.997 0.290 RESID 92 (K): N 121.573 121.573 119.964 1.609 RESID 92 (K): HA 4.884 4.884 5.395 -0.511 RESID 92 (K): CA 54.365 54.365 53.842 0.523 RESID 92 (K): CB 36.427 36.427 35.403 1.024 RESID 92 (K): H 9.160 9.160 8.994 0.166 RESID 93 (E): N 127.022 127.022 126.600 0.422 RESID 93 (E): HA 4.145 4.145 4.253 -0.108 RESID 93 (E): CA 56.227 56.227 56.644 -0.417 RESID 93 (E): CB 30.986 30.986 30.265 0.721 RESID 93 (E): H 8.525 8.525 9.230 -0.705 RESID 94 (S): N 120.676 120.676 121.202 -0.526 RESID 94 (S): HA 4.416 4.416 4.124 0.292 RESID 94 (S): CA 57.241 57.241 61.709 -4.468 RESID 94 (S): CB 63.634 63.634 63.678 -0.044 RESID 94 (S): H 8.877 8.877 8.612 0.265 RESID 95 (K): HA 4.212 4.212 4.474 -0.262 RESID 95 (K): CA 56.036 56.036 57.134 -1.098 RESID 95 (K): CB 33.113 33.113 32.903 0.210 RESID 96 (Q): N 118.641 118.641 118.277 0.364 RESID 96 (Q): HA 4.140 4.140 4.324 -0.184 RESID 96 (Q): CA 56.338 56.338 55.306 1.032 RESID 96 (Q): CB 28.958 28.958 28.701 0.257 RESID 96 (Q): H 8.335 8.335 8.186 0.149 RESID 97 (N): N 116.545 116.545 118.153 -1.608 RESID 97 (N): HA 4.511 4.511 4.524 -0.013 RESID 97 (N): CA 53.163 53.163 53.049 0.114 RESID 97 (N): CB 38.370 38.370 39.178 -0.808 RESID 97 (N): H 8.199 8.199 7.901 0.298 RESID 98 (Y): N 119.134 119.134 122.433 -3.299 RESID 98 (Y): HA 4.482 4.482 4.225 0.257 RESID 98 (Y): CA 57.458 57.458 60.188 -2.730 RESID 98 (Y): CB 38.539 38.539 38.697 -0.158 RESID 98 (Y): H 7.918 7.918 8.569 -0.651 RESID 99 (Q): N 119.975 119.975 115.964 4.011 RESID 99 (Q): HA 4.440 4.440 4.650 -0.210 RESID 99 (Q): CA 53.092 53.092 52.207 0.885 RESID 99 (Q): CB 27.891 27.891 29.244 -1.353 RESID 99 (Q): H 7.992 7.992 8.014 -0.022 RESID 100 (P): HA 4.294 4.294 4.226 0.068 RESID 100 (P): CA 62.415 62.415 62.099 0.316 RESID 100 (P): CB 32.538 32.538 32.134 0.404 RESID 101 (D): N 120.964 120.964 120.957 0.007 RESID 101 (D): HA 4.654 4.654 4.318 0.336 RESID 101 (D): CA 52.845 52.845 54.127 -1.282 RESID 101 (D): CB 42.316 42.316 41.783 0.533 RESID 101 (D): H 8.225 8.225 8.748 -0.523 RESID 102 (F): N 122.913 122.913 124.587 -1.674 RESID 102 (F): HA 4.642 4.642 4.515 0.127 RESID 102 (F): CA 57.341 57.341 57.369 -0.028 RESID 102 (F): CB 38.576 38.576 37.723 0.853 RESID 102 (F): H 9.014 9.014 8.223 0.791 RESID 103 (I): N 117.131 117.131 123.392 -6.261 RESID 103 (I): HA 4.464 4.464 3.773 0.691 RESID 103 (I): CA 60.346 60.346 64.128 -3.782 RESID 103 (I): CB 39.243 39.243 38.648 0.595 RESID 103 (I): H 8.765 8.765 8.502 0.263 RESID 104 (N): N 117.264 117.264 115.587 1.677 RESID 104 (N): HA 4.913 4.913 5.251 -0.338 RESID 104 (N): CA 52.710 52.710 52.458 0.252 RESID 104 (N): CB 41.361 41.361 42.499 -1.138 RESID 104 (N): H 7.441 7.441 8.192 -0.751 RESID 105 (M): N 125.685 125.685 121.042 4.643 RESID 105 (M): HA 5.484 5.484 5.367 0.117 RESID 105 (M): CA 56.071 56.071 55.099 0.972 RESID 105 (M): CB 34.514 34.514 35.105 -0.591 RESID 105 (M): H 9.244 9.244 9.074 0.170 RESID 106 (Y): N 125.856 125.856 120.900 4.956 RESID 106 (Y): HA 5.438 5.438 5.430 0.008 RESID 106 (Y): CA 54.552 54.552 55.190 -0.638 RESID 106 (Y): CB 40.104 40.104 41.105 -1.001 RESID 106 (Y): H 8.893 8.893 8.849 0.044 RESID 107 (V): N 117.033 117.033 120.138 -3.105 RESID 107 (V): HA 4.957 4.957 4.557 0.400 RESID 107 (V): CA 60.008 60.008 61.590 -1.581 RESID 107 (V): CB 35.319 35.319 33.907 1.412 RESID 107 (V): H 9.041 9.041 9.290 -0.249 RESID 108 (D): N 129.995 129.995 129.617 0.378 RESID 108 (D): HA 5.240 5.240 4.905 0.335 RESID 108 (D): CA 52.975 52.975 52.699 0.276 RESID 108 (D): CB 42.245 42.245 41.972 0.272 RESID 108 (D): H 9.382 9.382 9.395 -0.013 RESID 109 (V): N 129.641 129.641 127.400 2.241 RESID 109 (V): HA 4.464 4.464 4.311 0.153 RESID 109 (V): CA 58.694 58.694 59.805 -1.111 RESID 109 (V): CB 33.061 33.061 33.003 0.058 RESID 109 (V): H 9.181 9.181 7.850 1.331 RESID 110 (P): HA 4.288 4.288 4.428 -0.140 RESID 110 (P): CA 64.107 64.107 63.560 0.547 RESID 110 (P): CB 31.557 31.557 32.141 -0.584 RESID 111 (G): N 112.873 112.873 113.304 -0.431 RESID 111 (G): CA 44.872 44.872 45.860 -0.988 RESID 111 (G): H 8.839 8.839 8.721 0.118 RESID 112 (E): N 118.157 118.157 120.832 -2.675 RESID 112 (E): HA 4.858 4.858 4.608 0.250 RESID 112 (E): CA 52.732 52.732 54.884 -2.152 RESID 112 (E): CB 31.513 31.513 31.074 0.439 RESID 112 (E): H 8.136 8.136 7.992 0.144 RESID 113 (K): N 121.944 121.944 122.258 -0.314 RESID 113 (K): HA 4.208 4.208 4.362 -0.154 RESID 113 (K): CA 55.810 55.810 55.348 0.462 RESID 113 (K): CB 32.157 32.157 32.649 -0.492 RESID 113 (K): H 8.847 8.847 8.444 0.403 RESID 114 (R): N 126.520 126.520 120.004 6.516 RESID 114 (R): HA 4.064 4.064 4.437 -0.373 RESID 114 (R): CA 57.914 57.914 55.994 1.920 RESID 114 (R): CB 30.627 30.627 30.448 0.180 RESID 114 (R): H 8.539 8.539 8.305 0.234 RESID 115 (Y): N 128.478 128.478 125.256 3.222 RESID 115 (Y): HA 4.671 4.671 4.695 -0.024 RESID 115 (Y): CA 56.519 56.519 56.678 -0.159 RESID 115 (Y): CB 40.193 40.193 40.990 -0.797 RESID 115 (Y): H 8.333 8.333 8.961 -0.628 RESID 116 (Y): N 127.101 127.101 127.618 -0.517 RESID 116 (Y): HA 4.553 4.553 4.738 -0.185 RESID 116 (Y): CA 58.502 58.502 57.962 0.540 RESID 116 (Y): CB 38.842 38.842 37.179 1.663 RESID 116 (Y): H 8.740 8.740 8.662 0.078 RESID 117 (L): N 125.574 125.574 124.351 1.223 RESID 117 (L): HA 4.394 4.394 4.347 0.047 RESID 117 (L): CA 57.384 57.384 56.722 0.662 RESID 117 (L): CB 43.272 43.272 42.868 0.404 RESID 117 (L): H 8.427 8.427 8.319 0.108 RESID 118 (I): N 118.478 118.478 118.922 -0.444 RESID 118 (I): HA 4.199 4.199 4.275 -0.076 RESID 118 (I): CA 60.074 60.074 60.289 -0.215 RESID 118 (I): CB 40.895 40.895 40.009 0.886 RESID 118 (I): H 7.983 7.983 8.272 -0.289 RESID 119 (K): N 127.589 127.589 128.328 -0.739 RESID 119 (K): HA 4.778 4.778 4.711 0.067 RESID 119 (K): CA 53.232 53.232 52.554 0.678 RESID 119 (K): CB 32.581 32.581 31.372 1.209 RESID 119 (K): H 8.550 8.550 8.592 -0.042 RESID 120 (P): HA 4.534 4.534 4.702 -0.168 RESID 120 (P): CA 62.395 62.395 62.139 0.256 RESID 120 (P): CB 32.059 32.059 32.395 -0.336 RESID 121 (K): N 122.191 122.191 121.783 0.408 RESID 121 (K): HA 4.136 4.136 4.117 0.019 RESID 121 (K): CA 55.840 55.840 56.067 -0.227 RESID 121 (K): CB 33.162 33.162 29.921 3.241 RESID 121 (K): H 8.406 8.406 8.465 -0.059 RESID 122 (L): N 122.972 122.972 124.943 -1.971 RESID 122 (L): HA 4.219 4.219 4.505 -0.286 RESID 122 (L): CA 54.494 54.494 54.343 0.151 RESID 122 (L): CB 41.990 41.990 42.736 -0.746 RESID 122 (L): H 8.158 8.158 7.859 0.299 RESID 123 (H): N 121.608 121.608 124.489 -2.881 RESID 123 (H): HA 4.776 4.776 4.836 -0.060 RESID 123 (H): CA 53.651 53.651 54.449 -0.798 RESID 123 (H): CB 30.145 30.145 31.289 -1.144 RESID 123 (H): H 8.172 8.172 8.563 -0.391 RESID 124 (P): HA 4.085 4.085 4.264 -0.179 RESID 124 (P): CA 62.119 62.119 64.373 -2.254 RESID 124 (P): CB 33.900 33.900 32.255 1.645 RESID 125 (V): N 120.758 120.758 116.242 4.516 RESID 125 (V): HA 4.085 4.085 4.309 -0.224 RESID 125 (V): CA 61.791 61.791 61.450 0.341 RESID 125 (V): CB 32.635 32.635 33.742 -1.107 RESID 125 (V): H 8.361 8.361 7.717 0.644 RESID 126 (S): N 119.450 119.450 119.138 0.312 RESID 126 (S): HA 4.417 4.417 4.088 0.329 RESID 126 (S): CA 57.522 57.522 59.164 -1.642 RESID 126 (S): CB 63.634 63.634 63.458 0.176 RESID 126 (S): H 8.323 8.323 8.454 -0.131 N HA C CA CB H RESID 3 (M): -1.224 0.130 ----- -3.161 0.106 -0.044 RESID 4 (G): 4.222 ----- ----- -0.312 ----- -0.244 RESID 5 (S): ----- -0.264 ----- -0.032 -0.596 ----- RESID 6 (G): ----- ----- ----- -2.267 ----- ----- RESID 7 (D): 2.428 -0.135 ----- -0.806 0.891 -0.315 RESID 8 (T): -0.146 -0.153 ----- -1.693 -0.469 -0.007 RESID 9 (Q): -1.218 -0.080 ----- -0.864 -0.641 -1.015 RESID 10 (L): 0.435 -0.208 ----- -0.237 0.159 -1.444 RESID 11 (F): -2.795 0.009 ----- -1.964 -0.062 -1.337 RESID 12 (N): -1.058 -0.353 ----- -1.370 -0.815 -0.205 RESID 13 (R): -1.210 -0.189 ----- -1.091 1.322 -0.760 RESID 14 (A): 0.141 0.048 ----- 0.083 0.747 -0.386 RESID 15 (V): -0.732 -0.415 ----- 1.569 0.185 0.292 RESID 16 (S): -2.924 0.046 ----- -1.151 -0.050 -0.846 RESID 17 (M): -3.259 -0.269 ----- -0.055 0.861 -0.152 RESID 18 (V): 2.373 -0.421 ----- 0.310 1.001 -0.035 RESID 19 (E): -7.601 -0.342 ----- -1.761 0.199 -0.276 RESID 20 (K): -0.771 -0.133 ----- 1.318 0.838 -0.995 RESID 21 (N): 0.061 0.003 ----- 1.401 0.888 -0.177 RESID 22 (K): 0.351 -0.191 ----- -0.060 0.744 0.065 RESID 23 (D): -0.298 -0.035 ----- -0.187 -0.447 -0.831 RESID 24 (I): 1.310 -0.160 ----- -1.943 -2.256 1.269 RESID 25 (R): -1.907 -0.006 ----- 0.064 0.367 -0.624 RESID 26 (S): -3.600 0.235 ----- -0.964 -0.848 -0.991 RESID 27 (L): 2.307 -0.041 ----- 0.045 0.415 0.087 RESID 28 (L): 0.904 -0.347 ----- -0.576 1.372 -0.374 RESID 29 (Q): 2.577 -0.095 ----- -0.902 0.023 -0.193 RESID 30 (C): -3.382 -0.014 ----- 0.852 2.140 -0.958 RESID 31 (D): -1.253 -0.210 ----- -0.959 -3.582 1.454 RESID 32 (D): 1.029 0.423 ----- -2.782 -0.258 -0.793 RESID 33 (G): -1.909 ----- ----- -1.083 ----- -1.400 RESID 34 (I): ----- -0.016 ----- -0.127 -0.637 ----- RESID 35 (T): -2.026 -0.173 ----- 0.957 -0.274 -0.007 RESID 36 (G): -0.911 ----- ----- -0.880 ----- -0.386 RESID 37 (K): -2.557 -0.638 ----- -0.826 -0.780 -0.018 RESID 38 (E): 1.127 -0.646 ----- 1.376 -2.358 -1.464 RESID 39 (R): 5.887 -0.232 ----- -0.022 -1.190 0.421 RESID 40 (L): 2.499 -0.083 ----- -1.040 -0.384 0.135 RESID 41 (K): -1.646 -0.043 ----- 0.391 -1.455 -0.002 RESID 42 (A): -1.689 0.439 ----- -0.346 0.741 0.058 RESID 43 (Y): -2.842 -0.186 ----- 0.198 -1.618 -1.062 RESID 44 (G): -0.354 ----- ----- 0.357 ----- -0.084 RESID 45 (E): -2.463 0.764 ----- -1.756 2.550 -0.651 RESID 46 (L): -0.060 0.537 ----- -2.389 -0.203 0.980 RESID 47 (I): 6.053 0.514 ----- -3.867 0.568 0.959 RESID 48 (T): 3.918 0.093 ----- -3.605 0.349 0.624 RESID 49 (N): 0.519 0.019 ----- -2.488 -0.031 0.064 RESID 50 (D): 0.267 0.082 ----- -2.287 0.791 -0.144 RESID 51 (K): 1.245 0.231 ----- -1.569 -0.422 0.750 RESID 52 (W): 3.868 -0.132 ----- -1.259 -1.409 -0.328 RESID 53 (T): 6.269 -0.243 ----- -0.124 -0.259 -0.259 RESID 54 (R): 1.016 0.196 ----- -2.983 1.064 -0.094 RESID 55 (N): 1.609 -0.024 ----- -0.400 -0.493 -0.196 RESID 56 (R): -0.878 -0.297 ----- 0.980 -1.368 -0.270 RESID 57 (P): ----- -0.492 ----- 0.570 -0.876 ----- RESID 58 (I): 1.842 0.070 ----- -1.922 1.358 -0.337 RESID 59 (V): 5.651 -0.081 ----- 0.216 -0.883 -0.061 RESID 60 (S): 2.446 0.018 ----- -0.535 0.925 -0.050 RESID 61 (T): -1.262 0.331 ----- -0.788 0.961 0.230 RESID 62 (K): -3.920 1.184 ----- -1.844 2.948 0.431 RESID 63 (K): -2.383 -0.067 ----- -0.200 0.054 0.274 RESID 64 (L): 0.412 -0.007 ----- 0.344 0.901 -0.091 RESID 65 (D): -3.018 -0.049 ----- -1.962 -1.431 -0.729 RESID 66 (K): -4.671 0.133 ----- -1.185 0.154 -0.506 RESID 67 (E): -0.099 0.091 ----- -0.581 -0.196 -0.137 RESID 68 (G): 1.592 ----- ----- 0.349 ----- -0.235 RESID 69 (R): 2.551 -0.432 ----- 1.114 -2.593 1.022 RESID 70 (T): -0.278 -0.514 ----- 1.213 -0.008 0.311 RESID 71 (H): 0.704 0.252 ----- -1.166 -0.140 -0.362 RESID 72 (H): -5.047 0.260 ----- -0.409 2.979 -0.277 RESID 73 (Y): -4.750 0.340 ----- -1.604 1.001 0.191 RESID 74 (M): -0.978 -0.702 ----- 0.112 0.978 -0.595 RESID 75 (R): 0.054 -0.013 ----- -1.141 0.779 -0.328 RESID 76 (F): -0.261 -0.563 ----- -0.339 -2.225 -0.425 RESID 77 (H): -1.416 -0.119 ----- -0.792 -1.338 -0.383 RESID 78 (V): -2.371 0.094 ----- 0.671 -0.914 -1.531 RESID 79 (E): 2.478 0.624 ----- -0.882 2.006 -0.040 RESID 80 (S): 0.685 0.313 ----- -3.113 3.352 0.216 RESID 81 (K): 0.847 -0.213 ----- 0.705 -0.593 1.633 RESID 82 (K): -0.456 -0.052 ----- 0.060 1.139 -0.263 RESID 83 (K): -0.946 -0.006 ----- -0.624 3.061 -0.661 RESID 84 (I): -1.926 -0.191 ----- 0.121 0.761 -0.581 RESID 85 (A): -2.342 -0.013 ----- -0.303 1.095 0.017 RESID 86 (L): 0.398 -0.150 ----- 0.576 -0.697 -0.295 RESID 87 (V): 1.315 -0.254 ----- -0.224 -1.026 0.016 RESID 88 (H): -3.227 -0.142 ----- 1.158 0.854 -0.703 RESID 89 (L): -6.601 0.123 ----- -0.423 0.103 -0.886 RESID 90 (E): -4.293 -0.440 ----- -1.078 0.318 -0.513 RESID 91 (A): 0.255 -0.207 ----- -0.659 -0.079 0.290 RESID 92 (K): 1.609 -0.511 ----- 0.523 1.024 0.166 RESID 93 (E): 0.422 -0.108 ----- -0.417 0.721 -0.705 RESID 94 (S): -0.526 0.292 ----- -4.468 -0.044 0.265 RESID 95 (K): ----- -0.262 ----- -1.098 0.210 ----- RESID 96 (Q): 0.364 -0.184 ----- 1.032 0.257 0.149 RESID 97 (N): -1.608 -0.013 ----- 0.114 -0.808 0.298 RESID 98 (Y): -3.299 0.257 ----- -2.730 -0.158 -0.651 RESID 99 (Q): 4.011 -0.210 ----- 0.885 -1.353 -0.022 RESID 100 (P): ----- 0.068 ----- 0.316 0.404 ----- RESID 101 (D): 0.007 0.336 ----- -1.282 0.533 -0.523 RESID 102 (F): -1.674 0.127 ----- -0.028 0.853 0.791 RESID 103 (I): -6.261 0.691 ----- -3.782 0.595 0.263 RESID 104 (N): 1.677 -0.338 ----- 0.252 -1.138 -0.751 RESID 105 (M): 4.643 0.117 ----- 0.972 -0.591 0.170 RESID 106 (Y): 4.956 0.008 ----- -0.638 -1.001 0.044 RESID 107 (V): -3.105 0.400 ----- -1.581 1.412 -0.249 RESID 108 (D): 0.378 0.335 ----- 0.276 0.272 -0.013 RESID 109 (V): 2.241 0.153 ----- -1.111 0.058 1.331 RESID 110 (P): ----- -0.140 ----- 0.547 -0.584 ----- RESID 111 (G): -0.431 ----- ----- -0.988 ----- 0.118 RESID 112 (E): -2.675 0.250 ----- -2.152 0.439 0.144 RESID 113 (K): -0.314 -0.154 ----- 0.462 -0.492 0.403 RESID 114 (R): 6.516 -0.373 ----- 1.920 0.180 0.234 RESID 115 (Y): 3.222 -0.024 ----- -0.159 -0.797 -0.628 RESID 116 (Y): -0.517 -0.185 ----- 0.540 1.663 0.078 RESID 117 (L): 1.223 0.047 ----- 0.662 0.404 0.108 RESID 118 (I): -0.444 -0.076 ----- -0.215 0.886 -0.289 RESID 119 (K): -0.739 0.067 ----- 0.678 1.209 -0.042 RESID 120 (P): ----- -0.168 ----- 0.256 -0.336 ----- RESID 121 (K): 0.408 0.019 ----- -0.227 3.241 -0.059 RESID 122 (L): -1.971 -0.286 ----- 0.151 -0.746 0.299 RESID 123 (H): -2.881 -0.060 ----- -0.798 -1.144 -0.391 RESID 124 (P): ----- -0.179 ----- -2.254 1.645 ----- RESID 125 (V): 4.516 -0.224 ----- 0.341 -1.107 0.644 RESID 126 (S): 0.312 0.329 ----- -1.642 0.176 -0.131 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 116 Average Difference: 0.168 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 132 Average Difference: 0.004 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 125 Average Difference: 0.581 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 118 Average Difference: -0.128 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 116 Average Difference: 0.145 +/- 0.584 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 125.419 -2.604 RESID 2 (A): HA 4.293 4.293 4.368 -0.075 RESID 2 (A): CA 52.085 52.085 52.251 -0.166 RESID 2 (A): CB 19.067 19.067 17.254 1.813 RESID 2 (A): H 8.102 8.102 8.403 -0.301 RESID 3 (M): N 119.897 119.897 119.983 -0.086 RESID 3 (M): HA 4.401 4.401 4.399 0.002 RESID 3 (M): CA 55.339 55.339 53.198 2.141 RESID 3 (M): CB 32.938 32.938 29.274 3.664 RESID 3 (M): H 8.501 8.501 8.377 0.124 RESID 4 (G): N 110.174 110.174 108.153 2.021 RESID 4 (G): CA 44.706 44.706 45.594 -0.888 RESID 4 (G): H 8.498 8.498 8.834 -0.336 RESID 5 (S): HA 4.368 4.368 4.360 0.008 RESID 5 (S): CA 58.467 58.467 57.791 0.676 RESID 5 (S): CB 63.530 63.530 61.465 2.064 RESID 6 (G): CA 45.983 45.983 47.422 -1.439 RESID 7 (D): N 122.649 122.649 120.694 1.955 RESID 7 (D): HA 4.375 4.375 4.531 -0.156 RESID 7 (D): CA 56.523 56.523 57.326 -0.803 RESID 7 (D): CB 40.235 40.235 39.826 0.409 RESID 7 (D): H 8.457 8.457 8.683 -0.226 RESID 8 (T): N 116.751 116.751 117.618 -0.867 RESID 8 (T): HA 3.853 3.853 3.961 -0.108 RESID 8 (T): CA 66.104 66.104 66.980 -0.876 RESID 8 (T): CB 68.047 68.047 68.639 -0.592 RESID 8 (T): H 8.128 8.128 8.126 0.002 RESID 9 (Q): N 120.186 120.186 121.313 -1.127 RESID 9 (Q): HA 4.038 4.038 4.137 -0.099 RESID 9 (Q): CA 58.699 58.699 59.402 -0.703 RESID 9 (Q): CB 28.100 28.100 28.744 -0.644 RESID 9 (Q): H 7.831 7.831 8.687 -0.856 RESID 10 (L): N 120.735 120.735 120.413 0.322 RESID 10 (L): HA 3.917 3.917 4.094 -0.177 RESID 10 (L): CA 58.126 58.126 58.342 -0.216 RESID 10 (L): CB 41.935 41.935 41.748 0.187 RESID 10 (L): H 7.670 7.670 9.205 -1.535 RESID 11 (F): N 117.802 117.802 120.495 -2.693 RESID 11 (F): HA 3.821 3.821 3.763 0.058 RESID 11 (F): CA 60.224 60.224 62.148 -1.924 RESID 11 (F): CB 38.798 38.798 38.737 0.061 RESID 11 (F): H 7.939 7.939 9.280 -1.341 RESID 12 (N): N 117.152 117.152 118.078 -0.926 RESID 12 (N): HA 3.868 3.868 4.160 -0.292 RESID 12 (N): CA 55.410 55.410 56.678 -1.268 RESID 12 (N): CB 37.188 37.188 38.081 -0.893 RESID 12 (N): H 8.562 8.562 8.382 0.180 RESID 13 (R): N 119.825 119.825 120.783 -0.958 RESID 13 (R): HA 3.914 3.914 4.018 -0.104 RESID 13 (R): CA 58.623 58.623 59.578 -0.955 RESID 13 (R): CB 31.719 31.719 30.222 1.497 RESID 13 (R): H 8.006 8.006 8.612 -0.606 RESID 14 (A): N 122.749 122.749 123.336 -0.587 RESID 14 (A): HA 3.938 3.938 4.063 -0.125 RESID 14 (A): CA 54.976 54.976 55.199 -0.223 RESID 14 (A): CB 19.446 19.446 18.424 1.022 RESID 14 (A): H 8.163 8.163 8.858 -0.695 RESID 15 (V): N 118.460 118.460 118.705 -0.245 RESID 15 (V): HA 3.219 3.219 3.660 -0.441 RESID 15 (V): CA 66.611 66.611 65.426 1.185 RESID 15 (V): CB 30.889 30.889 30.522 0.367 RESID 15 (V): H 8.718 8.718 8.581 0.137 RESID 16 (S): N 113.102 113.102 116.014 -2.912 RESID 16 (S): HA 4.144 4.144 4.153 -0.009 RESID 16 (S): CA 60.888 60.888 61.307 -0.419 RESID 16 (S): CB 62.503 62.503 62.865 -0.362 RESID 16 (S): H 7.243 7.243 8.183 -0.940 RESID 17 (M): N 117.447 117.447 119.788 -2.341 RESID 17 (M): HA 3.875 3.875 4.051 -0.176 RESID 17 (M): CA 58.575 58.575 59.119 -0.544 RESID 17 (M): CB 33.489 33.489 32.956 0.533 RESID 17 (M): H 7.232 7.232 8.007 -0.775 RESID 18 (V): N 117.842 117.842 114.224 3.618 RESID 18 (V): HA 3.357 3.357 3.854 -0.497 RESID 18 (V): CA 66.065 66.065 65.385 0.680 RESID 18 (V): CB 31.686 31.686 31.451 0.235 RESID 18 (V): H 7.678 7.678 8.237 -0.559 RESID 19 (E): N 113.150 113.150 120.512 -7.362 RESID 19 (E): HA 3.618 3.618 3.958 -0.340 RESID 19 (E): CA 58.198 58.198 59.966 -1.768 RESID 19 (E): CB 29.786 29.786 29.467 0.319 RESID 19 (E): H 8.378 8.378 8.678 -0.300 RESID 20 (K): N 114.076 114.076 114.045 0.031 RESID 20 (K): HA 4.243 4.243 4.421 -0.178 RESID 20 (K): CA 55.725 55.725 54.804 0.921 RESID 20 (K): CB 33.032 33.032 32.230 0.802 RESID 20 (K): H 7.072 7.072 7.557 -0.485 RESID 21 (N): N 121.025 121.025 121.206 -0.181 RESID 21 (N): HA 4.555 4.555 4.566 -0.011 RESID 21 (N): CA 53.766 53.766 52.920 0.846 RESID 21 (N): CB 39.835 39.835 39.193 0.642 RESID 21 (N): H 7.230 7.230 7.525 -0.295 RESID 22 (K): N 128.112 128.112 127.369 0.743 RESID 22 (K): HA 3.698 3.698 3.921 -0.223 RESID 22 (K): CA 59.519 59.519 59.654 -0.135 RESID 22 (K): CB 32.140 32.140 31.407 0.733 RESID 22 (K): H 8.846 8.846 8.778 0.068 RESID 23 (D): N 120.250 120.250 120.871 -0.621 RESID 23 (D): HA 4.297 4.297 4.399 -0.102 RESID 23 (D): CA 56.787 56.787 57.305 -0.518 RESID 23 (D): CB 39.444 39.444 40.754 -1.310 RESID 23 (D): H 7.731 7.731 7.788 -0.057 RESID 24 (I): N 121.988 121.988 121.052 0.936 RESID 24 (I): HA 3.219 3.219 3.313 -0.094 RESID 24 (I): CA 63.375 63.375 65.406 -2.030 RESID 24 (I): CB 35.424 35.424 37.549 -2.125 RESID 24 (I): H 8.431 8.431 8.198 0.233 RESID 25 (R): N 118.181 118.181 119.941 -1.760 RESID 25 (R): HA 3.810 3.810 3.808 0.002 RESID 25 (R): CA 60.546 60.546 60.566 -0.020 RESID 25 (R): CB 30.205 30.205 29.862 0.343 RESID 25 (R): H 8.206 8.206 8.882 -0.676 RESID 26 (S): N 112.549 112.549 115.695 -3.146 RESID 26 (S): HA 4.373 4.373 4.139 0.234 RESID 26 (S): CA 61.040 61.040 61.640 -0.600 RESID 26 (S): CB 62.096 62.096 62.923 -0.827 RESID 26 (S): H 7.518 7.518 8.010 -0.492 RESID 27 (L): N 125.275 125.275 122.847 2.428 RESID 27 (L): HA 4.013 4.013 4.055 -0.042 RESID 27 (L): CA 57.652 57.652 57.510 0.143 RESID 27 (L): CB 42.548 42.548 42.096 0.452 RESID 27 (L): H 8.050 8.050 7.510 0.540 RESID 28 (L): N 114.725 114.725 113.692 1.033 RESID 28 (L): HA 3.863 3.863 4.218 -0.355 RESID 28 (L): CA 54.299 54.299 54.863 -0.564 RESID 28 (L): CB 42.874 42.874 41.672 1.202 RESID 28 (L): H 8.010 8.010 8.288 -0.278 RESID 29 (Q): N 116.444 116.444 114.717 1.727 RESID 29 (Q): HA 3.854 3.854 3.986 -0.132 RESID 29 (Q): CA 55.652 55.652 56.766 -1.114 RESID 29 (Q): CB 25.300 25.300 25.393 -0.093 RESID 29 (Q): H 7.972 7.972 8.300 -0.328 RESID 30 (C): N 116.363 116.363 118.621 -2.258 RESID 30 (C): HA 4.133 4.133 4.144 -0.011 RESID 30 (C): CA 61.559 61.559 60.148 1.411 RESID 30 (C): CB 27.701 27.701 25.798 1.903 RESID 30 (C): H 7.847 7.847 8.696 -0.849 RESID 31 (D): N 125.091 125.091 120.935 4.156 RESID 31 (D): HA 4.598 4.598 4.453 0.145 RESID 31 (D): CA 52.428 52.428 55.058 -2.630 RESID 31 (D): CB 39.156 39.156 42.210 -3.054 RESID 31 (D): H 9.918 9.918 8.056 1.862 RESID 32 (D): N 124.593 124.593 126.695 -2.102 RESID 32 (D): HA 5.131 5.131 4.655 0.476 RESID 32 (D): CA 52.190 52.190 54.405 -2.215 RESID 32 (D): CB 41.542 41.542 40.323 1.219 RESID 32 (D): H 7.532 7.532 8.400 -0.868 RESID 33 (G): N 109.888 109.888 113.192 -3.304 RESID 33 (G): CA 44.840 44.840 45.176 -0.336 RESID 33 (G): H 7.912 7.912 9.141 -1.229 RESID 34 (I): HA 3.978 3.978 3.940 0.038 RESID 34 (I): CA 63.210 63.210 64.109 -0.899 RESID 34 (I): CB 38.027 38.027 38.578 -0.551 RESID 35 (T): N 109.823 109.823 112.819 -2.996 RESID 35 (T): HA 4.291 4.291 4.449 -0.158 RESID 35 (T): CA 61.511 61.511 61.102 0.409 RESID 35 (T): CB 68.374 68.374 68.547 -0.173 RESID 35 (T): H 7.995 7.995 8.037 -0.042 RESID 36 (G): N 109.916 109.916 110.510 -0.594 RESID 36 (G): CA 44.282 44.282 45.108 -0.826 RESID 36 (G): H 7.564 7.564 7.486 0.078 RESID 37 (K): N 119.833 119.833 122.583 -2.750 RESID 37 (K): HA 4.442 4.442 4.575 -0.133 RESID 37 (K): CA 54.520 54.520 54.969 -0.449 RESID 37 (K): CB 33.208 33.208 34.000 -0.792 RESID 37 (K): H 8.236 8.236 8.218 0.018 RESID 38 (E): N 125.697 125.697 124.121 1.576 RESID 38 (E): HA 3.907 3.907 4.317 -0.410 RESID 38 (E): CA 56.731 56.731 55.996 0.735 RESID 38 (E): CB 29.779 29.779 30.785 -1.006 RESID 38 (E): H 8.175 8.175 8.710 -0.535 RESID 39 (R): N 128.738 128.738 124.075 4.663 RESID 39 (R): HA 4.260 4.260 4.555 -0.295 RESID 39 (R): CA 55.343 55.343 54.234 1.109 RESID 39 (R): CB 29.529 29.529 28.739 0.790 RESID 39 (R): H 8.920 8.920 8.613 0.307 RESID 40 (L): N 127.659 127.659 125.665 1.994 RESID 40 (L): HA 4.488 4.488 4.338 0.150 RESID 40 (L): CA 53.848 53.848 56.425 -2.577 RESID 40 (L): CB 42.333 42.333 41.937 0.396 RESID 40 (L): H 8.670 8.670 8.446 0.224 RESID 41 (K): N 121.136 121.136 123.980 -2.844 RESID 41 (K): HA 4.647 4.647 4.675 -0.028 RESID 41 (K): CA 55.062 55.062 54.688 0.374 RESID 41 (K): CB 35.064 35.064 35.143 -0.079 RESID 41 (K): H 8.273 8.273 8.066 0.207 RESID 42 (A): N 123.758 123.758 125.320 -1.562 RESID 42 (A): HA 5.605 5.605 5.457 0.148 RESID 42 (A): CA 50.529 50.529 51.462 -0.933 RESID 42 (A): CB 22.577 22.577 21.940 0.637 RESID 42 (A): H 8.488 8.488 8.606 -0.118 RESID 43 (Y): N 116.716 116.716 120.023 -3.307 RESID 43 (Y): HA 4.758 4.758 4.766 -0.008 RESID 43 (Y): CA 55.975 55.975 56.007 -0.032 RESID 43 (Y): CB 38.409 38.409 39.477 -1.068 RESID 43 (Y): H 8.123 8.123 9.181 -1.058 RESID 44 (G): N 106.591 106.591 106.615 -0.024 RESID 44 (G): CA 45.172 45.172 44.827 0.345 RESID 44 (G): H 8.663 8.663 8.567 0.096 RESID 45 (E): N 118.850 118.850 122.157 -3.307 RESID 45 (E): HA 4.310 4.310 4.277 0.033 RESID 45 (E): CA 56.286 56.286 57.780 -1.494 RESID 45 (E): CB 31.304 31.304 30.097 1.207 RESID 45 (E): H 8.287 8.287 8.081 0.206 RESID 46 (L): N 124.692 124.692 122.817 1.875 RESID 46 (L): HA 4.361 4.361 4.349 0.012 RESID 46 (L): CA 54.967 54.967 58.591 -3.624 RESID 46 (L): CB 41.980 41.980 40.784 1.196 RESID 46 (L): H 9.010 9.010 9.216 -0.206 RESID 47 (I): N 123.302 123.302 111.821 11.481 RESID 47 (I): HA 4.272 4.272 4.043 0.229 RESID 47 (I): CA 60.399 60.399 63.208 -2.809 RESID 47 (I): CB 38.676 38.676 36.930 1.746 RESID 47 (I): H 8.407 8.407 8.053 0.354 RESID 48 (T): N 117.749 117.749 119.176 -1.427 RESID 48 (T): HA 4.330 4.330 4.083 0.247 RESID 48 (T): CA 61.234 61.234 66.059 -4.825 RESID 48 (T): CB 69.327 69.327 68.198 1.129 RESID 48 (T): H 8.183 8.183 7.472 0.711 RESID 49 (N): N 120.102 120.102 117.388 2.714 RESID 49 (N): HA 4.585 4.585 4.525 0.060 RESID 49 (N): CA 53.193 53.193 53.962 -0.769 RESID 49 (N): CB 38.261 38.261 38.524 -0.263 RESID 49 (N): H 8.418 8.418 8.056 0.362 RESID 50 (D): N 119.783 119.783 119.348 0.435 RESID 50 (D): HA 4.454 4.454 4.496 -0.042 RESID 50 (D): CA 53.950 53.950 56.566 -2.616 RESID 50 (D): CB 41.231 41.231 41.615 -0.384 RESID 50 (D): H 8.096 8.096 7.857 0.239 RESID 51 (K): N 120.547 120.547 117.567 2.980 RESID 51 (K): HA 4.017 4.017 4.436 -0.419 RESID 51 (K): CA 56.633 56.633 57.021 -0.388 RESID 51 (K): CB 32.052 32.052 33.929 -1.877 RESID 51 (K): H 8.173 8.173 7.492 0.681 RESID 52 (W): N 120.062 120.062 119.368 0.694 RESID 52 (W): HA 4.617 4.617 4.821 -0.204 RESID 52 (W): CA 57.045 57.045 58.785 -1.740 RESID 52 (W): CB 29.251 29.251 30.815 -1.564 RESID 52 (W): H 8.094 8.094 8.608 -0.514 RESID 53 (T): N 115.770 115.770 117.402 -1.632 RESID 53 (T): HA 4.262 4.262 4.032 0.230 RESID 53 (T): CA 61.625 61.625 64.255 -2.630 RESID 53 (T): CB 69.153 69.153 66.972 2.182 RESID 53 (T): H 7.789 7.789 8.656 -0.867 RESID 54 (R): N 122.136 122.136 121.080 1.056 RESID 54 (R): HA 4.133 4.133 3.707 0.426 RESID 54 (R): CA 56.038 56.038 57.489 -1.451 RESID 54 (R): CB 30.441 30.441 28.422 2.019 RESID 54 (R): H 8.191 8.191 8.423 -0.232 RESID 55 (N): N 117.842 117.842 118.196 -0.354 RESID 55 (N): HA 4.713 4.713 4.416 0.297 RESID 55 (N): CA 52.873 52.873 55.588 -2.715 RESID 55 (N): CB 38.769 38.769 38.765 0.004 RESID 55 (N): H 8.205 8.205 8.503 -0.298 RESID 56 (R): N 121.615 121.615 118.664 2.951 RESID 56 (R): HA 4.542 4.542 4.818 -0.276 RESID 56 (R): CA 53.765 53.765 53.267 0.498 RESID 56 (R): CB 30.009 30.009 30.213 -0.204 RESID 56 (R): H 8.246 8.246 8.330 -0.084 RESID 57 (P): HA 4.273 4.273 4.680 -0.407 RESID 57 (P): CA 62.424 62.424 61.028 1.396 RESID 57 (P): CB 31.987 31.987 32.919 -0.932 RESID 58 (I): N 122.700 122.700 120.349 2.351 RESID 58 (I): HA 4.089 4.089 3.978 0.111 RESID 58 (I): CA 60.655 60.655 62.250 -1.595 RESID 58 (I): CB 37.111 37.111 35.655 1.456 RESID 58 (I): H 8.098 8.098 8.204 -0.106 RESID 59 (V): N 124.097 124.097 118.590 5.507 RESID 59 (V): HA 4.549 4.549 4.708 -0.159 RESID 59 (V): CA 59.613 59.613 58.858 0.755 RESID 59 (V): CB 34.980 34.980 35.544 -0.564 RESID 59 (V): H 8.167 8.167 8.461 -0.294 RESID 60 (S): N 119.752 119.752 117.883 1.869 RESID 60 (S): HA 5.136 5.136 5.021 0.115 RESID 60 (S): CA 56.467 56.467 57.083 -0.616 RESID 60 (S): CB 64.890 64.890 63.846 1.044 RESID 60 (S): H 8.592 8.592 8.181 0.411 RESID 61 (T): N 117.559 117.559 119.055 -1.496 RESID 61 (T): HA 4.576 4.576 4.247 0.329 RESID 61 (T): CA 61.348 61.348 62.507 -1.159 RESID 61 (T): CB 70.276 70.276 69.332 0.944 RESID 61 (T): H 9.214 9.214 8.963 0.251 RESID 62 (K): N 123.743 123.743 127.653 -3.910 RESID 62 (K): HA 5.507 5.507 4.628 0.879 RESID 62 (K): CA 54.843 54.843 55.243 -0.400 RESID 62 (K): CB 35.211 35.211 32.043 3.168 RESID 62 (K): H 8.687 8.687 8.489 0.198 RESID 63 (K): N 121.218 121.218 126.357 -5.139 RESID 63 (K): HA 4.595 4.595 4.667 -0.072 RESID 63 (K): CA 54.760 54.760 54.677 0.083 RESID 63 (K): CB 36.712 36.712 33.714 2.998 RESID 63 (K): H 8.797 8.797 8.925 -0.128 RESID 64 (L): N 124.605 124.605 128.324 -3.719 RESID 64 (L): HA 4.920 4.920 4.965 -0.045 RESID 64 (L): CA 53.797 53.797 54.195 -0.398 RESID 64 (L): CB 43.553 43.553 43.674 -0.121 RESID 64 (L): H 8.604 8.604 8.713 -0.109 RESID 65 (D): N 122.577 122.577 126.501 -3.924 RESID 65 (D): HA 4.664 4.664 5.044 -0.380 RESID 65 (D): CA 51.824 51.824 52.656 -0.832 RESID 65 (D): CB 41.277 41.277 43.286 -2.009 RESID 65 (D): H 8.455 8.455 8.583 -0.128 RESID 66 (K): N 117.718 117.718 119.143 -1.425 RESID 66 (K): HA 4.052 4.052 4.018 0.034 RESID 66 (K): CA 58.116 58.116 58.711 -0.595 RESID 66 (K): CB 31.677 31.677 32.037 -0.360 RESID 66 (K): H 8.339 8.339 8.651 -0.312 RESID 67 (E): N 118.253 118.253 118.677 -0.424 RESID 67 (E): HA 4.323 4.323 4.159 0.164 RESID 67 (E): CA 56.018 56.018 57.013 -0.995 RESID 67 (E): CB 29.587 29.587 29.131 0.456 RESID 67 (E): H 8.096 8.096 7.778 0.318 RESID 68 (G): N 107.960 107.960 107.234 0.726 RESID 68 (G): CA 45.213 45.213 45.780 -0.567 RESID 68 (G): H 8.168 8.168 8.756 -0.588 RESID 69 (R): N 121.436 121.436 118.886 2.550 RESID 69 (R): HA 4.482 4.482 5.182 -0.700 RESID 69 (R): CA 54.229 54.229 52.987 1.242 RESID 69 (R): CB 30.399 30.399 32.491 -2.092 RESID 69 (R): H 8.590 8.590 7.635 0.955 RESID 70 (T): N 120.709 120.709 120.903 -0.194 RESID 70 (T): HA 4.298 4.298 4.604 -0.306 RESID 70 (T): CA 64.365 64.365 62.112 2.253 RESID 70 (T): CB 68.832 68.832 68.427 0.405 RESID 70 (T): H 8.822 8.822 8.406 0.416 RESID 71 (H): N 127.496 127.496 127.303 0.193 RESID 71 (H): HA 5.138 5.138 4.757 0.381 RESID 71 (H): CA 53.948 53.948 55.705 -1.757 RESID 71 (H): CB 31.791 31.791 31.558 0.233 RESID 71 (H): H 9.384 9.384 9.719 -0.335 RESID 72 (H): N 121.684 121.684 127.218 -5.534 RESID 72 (H): HA 5.094 5.094 4.945 0.149 RESID 72 (H): CA 54.390 54.390 54.589 -0.199 RESID 72 (H): CB 33.961 33.961 30.710 3.251 RESID 72 (H): H 9.076 9.076 9.406 -0.330 RESID 73 (Y): N 121.287 121.287 125.433 -4.146 RESID 73 (Y): HA 5.305 5.305 4.974 0.331 RESID 73 (Y): CA 56.017 56.017 57.615 -1.598 RESID 73 (Y): CB 39.479 39.479 39.070 0.409 RESID 73 (Y): H 9.305 9.305 8.450 0.855 RESID 74 (M): N 124.078 124.078 125.203 -1.125 RESID 74 (M): HA 4.867 4.867 5.483 -0.616 RESID 74 (M): CA 54.701 54.701 54.550 0.151 RESID 74 (M): CB 38.007 38.007 37.047 0.960 RESID 74 (M): H 8.761 8.761 9.243 -0.482 RESID 75 (R): N 123.962 123.962 124.077 -0.115 RESID 75 (R): HA 5.471 5.471 5.571 -0.100 RESID 75 (R): CA 53.340 53.340 54.059 -0.719 RESID 75 (R): CB 34.441 34.441 33.075 1.366 RESID 75 (R): H 8.427 8.427 8.662 -0.235 RESID 76 (F): N 114.935 114.935 115.407 -0.472 RESID 76 (F): HA 4.621 4.621 4.830 -0.209 RESID 76 (F): CA 55.856 55.856 56.082 -0.226 RESID 76 (F): CB 39.167 39.167 41.297 -2.130 RESID 76 (F): H 8.296 8.296 8.615 -0.319 RESID 77 (H): N 117.830 117.830 119.806 -1.976 RESID 77 (H): HA 5.451 5.451 5.632 -0.181 RESID 77 (H): CA 54.767 54.767 55.231 -0.464 RESID 77 (H): CB 31.102 31.102 32.434 -1.332 RESID 77 (H): H 9.190 9.190 9.144 0.046 RESID 78 (V): N 114.372 114.372 118.305 -3.933 RESID 78 (V): HA 5.110 5.110 5.274 -0.164 RESID 78 (V): CA 59.653 59.653 59.000 0.653 RESID 78 (V): CB 35.073 35.073 35.559 -0.486 RESID 78 (V): H 7.860 7.860 9.183 -1.323 RESID 79 (E): N 126.076 126.076 123.477 2.599 RESID 79 (E): HA 5.400 5.400 4.863 0.537 RESID 79 (E): CA 54.316 54.316 55.269 -0.953 RESID 79 (E): CB 34.060 34.060 31.816 2.244 RESID 79 (E): H 9.213 9.213 9.087 0.126 RESID 80 (S): N 124.627 124.627 122.746 1.881 RESID 80 (S): HA 4.892 4.892 4.799 0.093 RESID 80 (S): CA 54.930 54.930 57.785 -2.855 RESID 80 (S): CB 67.503 67.503 64.805 2.697 RESID 80 (S): H 9.464 9.464 9.195 0.269 RESID 81 (K): N 119.240 119.240 118.041 1.199 RESID 81 (K): HA 4.000 4.000 4.193 -0.193 RESID 81 (K): CA 59.099 59.099 58.254 0.845 RESID 81 (K): CB 31.721 31.721 32.401 -0.680 RESID 81 (K): H 10.052 10.052 8.249 1.803 RESID 82 (K): N 114.688 114.688 115.615 -0.927 RESID 82 (K): HA 4.365 4.365 4.430 -0.065 RESID 82 (K): CA 56.211 56.211 56.499 -0.288 RESID 82 (K): CB 36.484 36.484 35.019 1.465 RESID 82 (K): H 7.782 7.782 7.594 0.188 RESID 83 (K): N 118.992 118.992 119.534 -0.542 RESID 83 (K): HA 4.749 4.749 4.696 0.053 RESID 83 (K): CA 53.590 53.590 54.466 -0.876 RESID 83 (K): CB 39.218 39.218 36.848 2.370 RESID 83 (K): H 7.962 7.962 8.582 -0.620 RESID 84 (I): N 118.513 118.513 121.950 -3.437 RESID 84 (I): HA 4.556 4.556 4.778 -0.222 RESID 84 (I): CA 60.643 60.643 60.767 -0.124 RESID 84 (I): CB 39.946 39.946 38.589 1.357 RESID 84 (I): H 7.927 7.927 8.573 -0.646 RESID 85 (A): N 127.327 127.327 131.696 -4.369 RESID 85 (A): HA 5.048 5.048 4.999 0.049 RESID 85 (A): CA 49.316 49.316 50.347 -1.031 RESID 85 (A): CB 24.205 24.205 21.990 2.215 RESID 85 (A): H 9.211 9.211 9.261 -0.050 RESID 86 (L): N 122.978 122.978 122.012 0.966 RESID 86 (L): HA 4.554 4.554 4.726 -0.172 RESID 86 (L): CA 53.671 53.671 53.989 -0.318 RESID 86 (L): CB 44.396 44.396 45.602 -1.206 RESID 86 (L): H 8.312 8.312 9.045 -0.733 RESID 87 (V): N 127.511 127.511 126.717 0.794 RESID 87 (V): HA 4.244 4.244 4.406 -0.162 RESID 87 (V): CA 60.226 60.226 60.559 -0.333 RESID 87 (V): CB 31.609 31.609 33.127 -1.518 RESID 87 (V): H 9.017 9.017 9.002 0.015 RESID 88 (H): N 124.227 124.227 127.230 -3.003 RESID 88 (H): HA 4.687 4.687 4.986 -0.299 RESID 88 (H): CA 54.314 54.314 52.680 1.634 RESID 88 (H): CB 33.245 33.245 32.204 1.041 RESID 88 (H): H 8.104 8.104 8.894 -0.790 RESID 89 (L): N 121.992 121.992 129.225 -7.233 RESID 89 (L): HA 5.050 5.050 4.901 0.149 RESID 89 (L): CA 52.983 52.983 53.991 -1.008 RESID 89 (L): CB 46.355 46.355 46.240 0.115 RESID 89 (L): H 8.600 8.600 9.629 -1.029 RESID 90 (E): N 121.551 121.551 126.649 -5.098 RESID 90 (E): HA 5.253 5.253 5.698 -0.445 RESID 90 (E): CA 53.422 53.422 54.455 -1.033 RESID 90 (E): CB 33.238 33.238 32.587 0.651 RESID 90 (E): H 8.816 8.816 9.375 -0.559 RESID 91 (A): N 128.266 128.266 128.029 0.237 RESID 91 (A): HA 5.385 5.385 5.384 0.001 RESID 91 (A): CA 49.164 49.164 49.704 -0.540 RESID 91 (A): CB 23.227 23.227 23.008 0.219 RESID 91 (A): H 9.287 9.287 8.771 0.516 RESID 92 (K): N 121.573 121.573 119.511 2.062 RESID 92 (K): HA 4.884 4.884 5.255 -0.371 RESID 92 (K): CA 54.365 54.365 53.782 0.583 RESID 92 (K): CB 36.427 36.427 35.363 1.064 RESID 92 (K): H 9.160 9.160 8.985 0.175 RESID 93 (E): N 127.022 127.022 126.999 0.023 RESID 93 (E): HA 4.145 4.145 4.084 0.061 RESID 93 (E): CA 56.227 56.227 56.772 -0.544 RESID 93 (E): CB 30.986 30.986 29.813 1.173 RESID 93 (E): H 8.525 8.525 9.198 -0.673 RESID 94 (S): N 120.676 120.676 120.623 0.053 RESID 94 (S): HA 4.416 4.416 4.074 0.342 RESID 94 (S): CA 57.241 57.241 62.139 -4.898 RESID 94 (S): CB 63.634 63.634 63.643 -0.009 RESID 94 (S): H 8.877 8.877 8.377 0.500 RESID 95 (K): HA 4.212 4.212 4.418 -0.206 RESID 95 (K): CA 56.036 56.036 57.235 -1.199 RESID 95 (K): CB 33.113 33.113 32.618 0.495 RESID 96 (Q): N 118.641 118.641 118.279 0.362 RESID 96 (Q): HA 4.140 4.140 4.229 -0.089 RESID 96 (Q): CA 56.338 56.338 55.777 0.561 RESID 96 (Q): CB 28.958 28.958 28.992 -0.034 RESID 96 (Q): H 8.335 8.335 8.211 0.124 RESID 97 (N): N 116.545 116.545 117.903 -1.358 RESID 97 (N): HA 4.511 4.511 4.525 -0.014 RESID 97 (N): CA 53.163 53.163 53.186 -0.023 RESID 97 (N): CB 38.370 38.370 39.131 -0.761 RESID 97 (N): H 8.199 8.199 7.896 0.303 RESID 98 (Y): N 119.134 119.134 122.160 -3.026 RESID 98 (Y): HA 4.482 4.482 4.242 0.240 RESID 98 (Y): CA 57.458 57.458 59.833 -2.375 RESID 98 (Y): CB 38.539 38.539 38.660 -0.121 RESID 98 (Y): H 7.918 7.918 8.602 -0.684 RESID 99 (Q): N 119.975 119.975 117.863 2.112 RESID 99 (Q): HA 4.440 4.440 4.667 -0.227 RESID 99 (Q): CA 53.092 53.092 52.629 0.463 RESID 99 (Q): CB 27.891 27.891 28.786 -0.895 RESID 99 (Q): H 7.992 7.992 8.799 -0.807 RESID 100 (P): HA 4.294 4.294 4.190 0.104 RESID 100 (P): CA 62.415 62.415 61.994 0.421 RESID 100 (P): CB 32.538 32.538 32.178 0.359 RESID 101 (D): N 120.964 120.964 120.713 0.251 RESID 101 (D): HA 4.654 4.654 4.444 0.210 RESID 101 (D): CA 52.845 52.845 54.843 -1.998 RESID 101 (D): CB 42.316 42.316 41.881 0.435 RESID 101 (D): H 8.225 8.225 8.657 -0.432 RESID 102 (F): N 122.913 122.913 120.909 2.004 RESID 102 (F): HA 4.642 4.642 4.655 -0.013 RESID 102 (F): CA 57.341 57.341 57.939 -0.598 RESID 102 (F): CB 38.576 38.576 38.163 0.413 RESID 102 (F): H 9.014 9.014 8.447 0.567 RESID 103 (I): N 117.131 117.131 123.422 -6.291 RESID 103 (I): HA 4.464 4.464 3.816 0.648 RESID 103 (I): CA 60.346 60.346 64.098 -3.752 RESID 103 (I): CB 39.243 39.243 38.538 0.706 RESID 103 (I): H 8.765 8.765 8.368 0.397 RESID 104 (N): N 117.264 117.264 115.317 1.947 RESID 104 (N): HA 4.913 4.913 5.120 -0.207 RESID 104 (N): CA 52.710 52.710 52.816 -0.105 RESID 104 (N): CB 41.361 41.361 42.471 -1.110 RESID 104 (N): H 7.441 7.441 8.168 -0.727 RESID 105 (M): N 125.685 125.685 119.776 5.909 RESID 105 (M): HA 5.484 5.484 5.234 0.250 RESID 105 (M): CA 56.071 56.071 55.312 0.759 RESID 105 (M): CB 34.514 34.514 35.258 -0.744 RESID 105 (M): H 9.244 9.244 9.094 0.150 RESID 106 (Y): N 125.856 125.856 120.253 5.603 RESID 106 (Y): HA 5.438 5.438 5.299 0.139 RESID 106 (Y): CA 54.552 54.552 55.151 -0.599 RESID 106 (Y): CB 40.104 40.104 40.586 -0.482 RESID 106 (Y): H 8.893 8.893 8.743 0.150 RESID 107 (V): N 117.033 117.033 120.055 -3.022 RESID 107 (V): HA 4.957 4.957 4.861 0.096 RESID 107 (V): CA 60.008 60.008 61.091 -1.083 RESID 107 (V): CB 35.319 35.319 34.477 0.842 RESID 107 (V): H 9.041 9.041 9.401 -0.360 RESID 108 (D): N 129.995 129.995 128.879 1.116 RESID 108 (D): HA 5.240 5.240 5.119 0.121 RESID 108 (D): CA 52.975 52.975 52.656 0.319 RESID 108 (D): CB 42.245 42.245 42.786 -0.541 RESID 108 (D): H 9.382 9.382 9.414 -0.032 RESID 109 (V): N 129.641 129.641 126.315 3.326 RESID 109 (V): HA 4.464 4.464 4.534 -0.070 RESID 109 (V): CA 58.694 58.694 58.880 -0.186 RESID 109 (V): CB 33.061 33.061 34.416 -1.355 RESID 109 (V): H 9.181 9.181 8.424 0.757 RESID 110 (P): HA 4.288 4.288 4.412 -0.124 RESID 110 (P): CA 64.107 64.107 64.345 -0.238 RESID 110 (P): CB 31.557 31.557 32.150 -0.593 RESID 111 (G): N 112.873 112.873 113.193 -0.320 RESID 111 (G): CA 44.872 44.872 45.621 -0.749 RESID 111 (G): H 8.839 8.839 8.652 0.187 RESID 112 (E): N 118.157 118.157 120.325 -2.168 RESID 112 (E): HA 4.858 4.858 4.609 0.249 RESID 112 (E): CA 52.732 52.732 54.714 -1.982 RESID 112 (E): CB 31.513 31.513 31.603 -0.090 RESID 112 (E): H 8.136 8.136 7.622 0.514 RESID 113 (K): N 121.944 121.944 120.586 1.358 RESID 113 (K): HA 4.208 4.208 4.392 -0.184 RESID 113 (K): CA 55.810 55.810 56.019 -0.209 RESID 113 (K): CB 32.157 32.157 32.895 -0.738 RESID 113 (K): H 8.847 8.847 8.534 0.313 RESID 114 (R): N 126.520 126.520 122.059 4.461 RESID 114 (R): HA 4.064 4.064 4.550 -0.486 RESID 114 (R): CA 57.914 57.914 56.716 1.198 RESID 114 (R): CB 30.627 30.627 30.829 -0.202 RESID 114 (R): H 8.539 8.539 8.432 0.107 RESID 115 (Y): N 128.478 128.478 127.925 0.553 RESID 115 (Y): HA 4.671 4.671 4.828 -0.157 RESID 115 (Y): CA 56.519 56.519 56.466 0.053 RESID 115 (Y): CB 40.193 40.193 41.475 -1.282 RESID 115 (Y): H 8.333 8.333 9.310 -0.977 RESID 116 (Y): N 127.101 127.101 128.072 -0.971 RESID 116 (Y): HA 4.553 4.553 4.807 -0.254 RESID 116 (Y): CA 58.502 58.502 57.426 1.076 RESID 116 (Y): CB 38.842 38.842 37.470 1.372 RESID 116 (Y): H 8.740 8.740 8.843 -0.103 RESID 117 (L): N 125.574 125.574 127.433 -1.859 RESID 117 (L): HA 4.394 4.394 4.304 0.090 RESID 117 (L): CA 57.384 57.384 57.088 0.296 RESID 117 (L): CB 43.272 43.272 42.953 0.320 RESID 117 (L): H 8.427 8.427 8.556 -0.129 RESID 118 (I): N 118.478 118.478 118.023 0.455 RESID 118 (I): HA 4.199 4.199 4.262 -0.063 RESID 118 (I): CA 60.074 60.074 60.191 -0.117 RESID 118 (I): CB 40.895 40.895 40.318 0.577 RESID 118 (I): H 7.983 7.983 8.298 -0.315 RESID 119 (K): N 127.589 127.589 128.179 -0.590 RESID 119 (K): HA 4.778 4.778 4.733 0.045 RESID 119 (K): CA 53.232 53.232 52.731 0.501 RESID 119 (K): CB 32.581 32.581 31.386 1.195 RESID 119 (K): H 8.550 8.550 8.579 -0.029 RESID 120 (P): HA 4.534 4.534 4.617 -0.083 RESID 120 (P): CA 62.395 62.395 61.778 0.617 RESID 120 (P): CB 32.059 32.059 32.502 -0.443 RESID 121 (K): N 122.191 122.191 120.901 1.290 RESID 121 (K): HA 4.136 4.136 3.975 0.161 RESID 121 (K): CA 55.840 55.840 55.539 0.300 RESID 121 (K): CB 33.162 33.162 29.409 3.753 RESID 121 (K): H 8.406 8.406 8.486 -0.080 RESID 122 (L): N 122.972 122.972 120.251 2.721 RESID 122 (L): HA 4.219 4.219 4.001 0.218 RESID 122 (L): CA 54.494 54.494 56.465 -1.971 RESID 122 (L): CB 41.990 41.990 42.060 -0.070 RESID 122 (L): H 8.158 8.158 7.692 0.466 RESID 123 (H): N 121.608 121.608 114.873 6.735 RESID 123 (H): HA 4.776 4.776 4.950 -0.174 RESID 123 (H): CA 53.651 53.651 52.718 0.933 RESID 123 (H): CB 30.145 30.145 29.606 0.539 RESID 123 (H): H 8.172 8.172 6.935 1.237 RESID 124 (P): HA 4.085 4.085 4.226 -0.141 RESID 124 (P): CA 62.119 62.119 64.549 -2.430 RESID 124 (P): CB 33.900 33.900 32.230 1.671 RESID 125 (V): N 120.758 120.758 114.179 6.579 RESID 125 (V): HA 4.085 4.085 4.217 -0.132 RESID 125 (V): CA 61.791 61.791 60.689 1.102 RESID 125 (V): CB 32.635 32.635 33.340 -0.705 RESID 125 (V): H 8.361 8.361 7.408 0.953 RESID 126 (S): N 119.450 119.450 118.074 1.376 RESID 126 (S): HA 4.417 4.417 4.434 -0.017 RESID 126 (S): CA 57.522 57.522 59.555 -2.033 RESID 126 (S): CB 63.634 63.634 63.520 0.114 RESID 126 (S): H 8.323 8.323 8.374 -0.051 N HA C CA CB H RESID 3 (M): -0.086 0.002 ----- 2.141 3.664 0.124 RESID 4 (G): 2.021 ----- ----- -0.888 ----- -0.336 RESID 5 (S): ----- 0.008 ----- 0.676 2.064 ----- RESID 6 (G): ----- ----- ----- -1.439 ----- ----- RESID 7 (D): 1.955 -0.156 ----- -0.803 0.409 -0.226 RESID 8 (T): -0.867 -0.108 ----- -0.876 -0.592 0.002 RESID 9 (Q): -1.127 -0.099 ----- -0.703 -0.644 -0.856 RESID 10 (L): 0.322 -0.177 ----- -0.216 0.187 -1.535 RESID 11 (F): -2.693 0.058 ----- -1.924 0.061 -1.341 RESID 12 (N): -0.926 -0.292 ----- -1.268 -0.893 0.180 RESID 13 (R): -0.958 -0.104 ----- -0.955 1.497 -0.606 RESID 14 (A): -0.587 -0.125 ----- -0.223 1.022 -0.695 RESID 15 (V): -0.245 -0.441 ----- 1.185 0.367 0.137 RESID 16 (S): -2.912 -0.009 ----- -0.419 -0.362 -0.940 RESID 17 (M): -2.341 -0.176 ----- -0.544 0.533 -0.775 RESID 18 (V): 3.618 -0.497 ----- 0.680 0.235 -0.559 RESID 19 (E): -7.362 -0.340 ----- -1.768 0.319 -0.300 RESID 20 (K): 0.031 -0.178 ----- 0.921 0.802 -0.485 RESID 21 (N): -0.181 -0.011 ----- 0.846 0.642 -0.295 RESID 22 (K): 0.743 -0.223 ----- -0.135 0.733 0.068 RESID 23 (D): -0.621 -0.102 ----- -0.518 -1.310 -0.057 RESID 24 (I): 0.936 -0.094 ----- -2.030 -2.125 0.233 RESID 25 (R): -1.760 0.002 ----- -0.020 0.343 -0.676 RESID 26 (S): -3.146 0.234 ----- -0.600 -0.827 -0.492 RESID 27 (L): 2.428 -0.042 ----- 0.143 0.452 0.540 RESID 28 (L): 1.033 -0.355 ----- -0.564 1.202 -0.278 RESID 29 (Q): 1.727 -0.132 ----- -1.114 -0.093 -0.328 RESID 30 (C): -2.258 -0.011 ----- 1.411 1.903 -0.849 RESID 31 (D): 4.156 0.145 ----- -2.630 -3.054 1.862 RESID 32 (D): -2.102 0.476 ----- -2.215 1.219 -0.868 RESID 33 (G): -3.304 ----- ----- -0.336 ----- -1.229 RESID 34 (I): ----- 0.038 ----- -0.899 -0.551 ----- RESID 35 (T): -2.996 -0.158 ----- 0.409 -0.173 -0.042 RESID 36 (G): -0.594 ----- ----- -0.826 ----- 0.078 RESID 37 (K): -2.750 -0.133 ----- -0.449 -0.792 0.018 RESID 38 (E): 1.576 -0.410 ----- 0.735 -1.006 -0.535 RESID 39 (R): 4.663 -0.295 ----- 1.109 0.790 0.307 RESID 40 (L): 1.994 0.150 ----- -2.577 0.396 0.224 RESID 41 (K): -2.844 -0.028 ----- 0.374 -0.079 0.207 RESID 42 (A): -1.562 0.148 ----- -0.933 0.637 -0.118 RESID 43 (Y): -3.307 -0.008 ----- -0.032 -1.068 -1.058 RESID 44 (G): -0.024 ----- ----- 0.345 ----- 0.096 RESID 45 (E): -3.307 0.033 ----- -1.494 1.207 0.206 RESID 46 (L): 1.875 0.012 ----- -3.624 1.196 -0.206 RESID 47 (I): 11.481 0.229 ----- -2.809 1.746 0.354 RESID 48 (T): -1.427 0.247 ----- -4.825 1.129 0.711 RESID 49 (N): 2.714 0.060 ----- -0.769 -0.263 0.362 RESID 50 (D): 0.435 -0.042 ----- -2.616 -0.384 0.239 RESID 51 (K): 2.980 -0.419 ----- -0.388 -1.877 0.681 RESID 52 (W): 0.694 -0.204 ----- -1.740 -1.564 -0.514 RESID 53 (T): -1.632 0.230 ----- -2.630 2.182 -0.867 RESID 54 (R): 1.056 0.426 ----- -1.451 2.019 -0.232 RESID 55 (N): -0.354 0.297 ----- -2.715 0.004 -0.298 RESID 56 (R): 2.951 -0.276 ----- 0.498 -0.204 -0.084 RESID 57 (P): ----- -0.407 ----- 1.396 -0.932 ----- RESID 58 (I): 2.351 0.111 ----- -1.595 1.456 -0.106 RESID 59 (V): 5.507 -0.159 ----- 0.755 -0.564 -0.294 RESID 60 (S): 1.869 0.115 ----- -0.616 1.044 0.411 RESID 61 (T): -1.496 0.329 ----- -1.159 0.944 0.251 RESID 62 (K): -3.910 0.879 ----- -0.400 3.168 0.198 RESID 63 (K): -5.139 -0.072 ----- 0.083 2.998 -0.128 RESID 64 (L): -3.719 -0.045 ----- -0.398 -0.121 -0.109 RESID 65 (D): -3.924 -0.380 ----- -0.832 -2.009 -0.128 RESID 66 (K): -1.425 0.034 ----- -0.595 -0.360 -0.312 RESID 67 (E): -0.424 0.164 ----- -0.995 0.456 0.318 RESID 68 (G): 0.726 ----- ----- -0.567 ----- -0.588 RESID 69 (R): 2.550 -0.700 ----- 1.242 -2.092 0.955 RESID 70 (T): -0.194 -0.306 ----- 2.253 0.405 0.416 RESID 71 (H): 0.193 0.381 ----- -1.757 0.233 -0.335 RESID 72 (H): -5.534 0.149 ----- -0.199 3.251 -0.330 RESID 73 (Y): -4.146 0.331 ----- -1.598 0.409 0.855 RESID 74 (M): -1.125 -0.616 ----- 0.151 0.960 -0.482 RESID 75 (R): -0.115 -0.100 ----- -0.719 1.366 -0.235 RESID 76 (F): -0.472 -0.209 ----- -0.226 -2.130 -0.319 RESID 77 (H): -1.976 -0.181 ----- -0.464 -1.332 0.046 RESID 78 (V): -3.933 -0.164 ----- 0.653 -0.486 -1.323 RESID 79 (E): 2.599 0.537 ----- -0.953 2.244 0.126 RESID 80 (S): 1.881 0.093 ----- -2.855 2.697 0.269 RESID 81 (K): 1.199 -0.193 ----- 0.845 -0.680 1.803 RESID 82 (K): -0.927 -0.065 ----- -0.288 1.465 0.188 RESID 83 (K): -0.542 0.053 ----- -0.876 2.370 -0.620 RESID 84 (I): -3.437 -0.222 ----- -0.124 1.357 -0.646 RESID 85 (A): -4.369 0.049 ----- -1.031 2.215 -0.050 RESID 86 (L): 0.966 -0.172 ----- -0.318 -1.206 -0.733 RESID 87 (V): 0.794 -0.162 ----- -0.333 -1.518 0.015 RESID 88 (H): -3.003 -0.299 ----- 1.634 1.041 -0.790 RESID 89 (L): -7.233 0.149 ----- -1.008 0.115 -1.029 RESID 90 (E): -5.098 -0.445 ----- -1.033 0.651 -0.559 RESID 91 (A): 0.237 0.001 ----- -0.540 0.219 0.516 RESID 92 (K): 2.062 -0.371 ----- 0.583 1.064 0.175 RESID 93 (E): 0.023 0.061 ----- -0.544 1.173 -0.673 RESID 94 (S): 0.053 0.342 ----- -4.898 -0.009 0.500 RESID 95 (K): ----- -0.206 ----- -1.199 0.495 ----- RESID 96 (Q): 0.362 -0.089 ----- 0.561 -0.034 0.124 RESID 97 (N): -1.358 -0.014 ----- -0.023 -0.761 0.303 RESID 98 (Y): -3.026 0.240 ----- -2.375 -0.121 -0.684 RESID 99 (Q): 2.112 -0.227 ----- 0.463 -0.895 -0.807 RESID 100 (P): ----- 0.104 ----- 0.421 0.359 ----- RESID 101 (D): 0.251 0.210 ----- -1.998 0.435 -0.432 RESID 102 (F): 2.004 -0.013 ----- -0.598 0.413 0.567 RESID 103 (I): -6.291 0.648 ----- -3.752 0.706 0.397 RESID 104 (N): 1.947 -0.207 ----- -0.105 -1.110 -0.727 RESID 105 (M): 5.909 0.250 ----- 0.759 -0.744 0.150 RESID 106 (Y): 5.603 0.139 ----- -0.599 -0.482 0.150 RESID 107 (V): -3.022 0.096 ----- -1.083 0.842 -0.360 RESID 108 (D): 1.116 0.121 ----- 0.319 -0.541 -0.032 RESID 109 (V): 3.326 -0.070 ----- -0.186 -1.355 0.757 RESID 110 (P): ----- -0.124 ----- -0.238 -0.593 ----- RESID 111 (G): -0.320 ----- ----- -0.749 ----- 0.187 RESID 112 (E): -2.168 0.249 ----- -1.982 -0.090 0.514 RESID 113 (K): 1.358 -0.184 ----- -0.209 -0.738 0.313 RESID 114 (R): 4.461 -0.486 ----- 1.198 -0.202 0.107 RESID 115 (Y): 0.553 -0.157 ----- 0.053 -1.282 -0.977 RESID 116 (Y): -0.971 -0.254 ----- 1.076 1.372 -0.103 RESID 117 (L): -1.859 0.090 ----- 0.296 0.320 -0.129 RESID 118 (I): 0.455 -0.063 ----- -0.117 0.577 -0.315 RESID 119 (K): -0.590 0.045 ----- 0.501 1.195 -0.029 RESID 120 (P): ----- -0.083 ----- 0.617 -0.443 ----- RESID 121 (K): 1.290 0.161 ----- 0.300 3.753 -0.080 RESID 122 (L): 2.721 0.218 ----- -1.971 -0.070 0.466 RESID 123 (H): 6.735 -0.174 ----- 0.933 0.539 1.237 RESID 124 (P): ----- -0.141 ----- -2.430 1.671 ----- RESID 125 (V): 6.579 -0.132 ----- 1.102 -0.705 0.953 RESID 126 (S): 1.376 -0.017 ----- -2.033 0.114 -0.051 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 116 Average Difference: 0.139 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 132 Average Difference: 0.001 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 125 Average Difference: 0.576 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 118 Average Difference: -0.300 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 116 Average Difference: 0.109 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.491 -1.676 RESID 2 (A): HA 4.293 4.293 4.313 -0.020 RESID 2 (A): CA 52.085 52.085 52.266 -0.181 RESID 2 (A): CB 19.067 19.067 17.606 1.461 RESID 2 (A): H 8.102 8.102 8.288 -0.186 RESID 3 (M): N 119.897 119.897 118.948 0.949 RESID 3 (M): HA 4.401 4.401 4.501 -0.100 RESID 3 (M): CA 55.339 55.339 56.498 -1.159 RESID 3 (M): CB 32.938 32.938 33.267 -0.329 RESID 3 (M): H 8.501 8.501 7.836 0.665 RESID 4 (G): N 110.174 110.174 112.645 -2.471 RESID 4 (G): CA 44.706 44.706 46.638 -1.932 RESID 4 (G): H 8.498 8.498 9.072 -0.574 RESID 5 (S): HA 4.368 4.368 4.671 -0.303 RESID 5 (S): CA 58.467 58.467 57.428 1.038 RESID 5 (S): CB 63.530 63.530 63.631 -0.101 RESID 6 (G): CA 45.983 45.983 47.616 -1.633 RESID 7 (D): N 122.649 122.649 120.873 1.776 RESID 7 (D): HA 4.375 4.375 4.539 -0.164 RESID 7 (D): CA 56.523 56.523 57.789 -1.266 RESID 7 (D): CB 40.235 40.235 40.172 0.063 RESID 7 (D): H 8.457 8.457 8.565 -0.108 RESID 8 (T): N 116.751 116.751 116.681 0.070 RESID 8 (T): HA 3.853 3.853 4.016 -0.163 RESID 8 (T): CA 66.104 66.104 67.204 -1.100 RESID 8 (T): CB 68.047 68.047 68.524 -0.477 RESID 8 (T): H 8.128 8.128 8.220 -0.092 RESID 9 (Q): N 120.186 120.186 121.526 -1.340 RESID 9 (Q): HA 4.038 4.038 4.161 -0.123 RESID 9 (Q): CA 58.699 58.699 59.245 -0.545 RESID 9 (Q): CB 28.100 28.100 28.517 -0.417 RESID 9 (Q): H 7.831 7.831 8.854 -1.023 RESID 10 (L): N 120.735 120.735 120.724 0.011 RESID 10 (L): HA 3.917 3.917 4.147 -0.230 RESID 10 (L): CA 58.126 58.126 58.453 -0.327 RESID 10 (L): CB 41.935 41.935 41.752 0.183 RESID 10 (L): H 7.670 7.670 9.024 -1.354 RESID 11 (F): N 117.802 117.802 121.039 -3.237 RESID 11 (F): HA 3.821 3.821 3.821 0.000 RESID 11 (F): CA 60.224 60.224 62.085 -1.861 RESID 11 (F): CB 38.798 38.798 38.890 -0.092 RESID 11 (F): H 7.939 7.939 9.262 -1.323 RESID 12 (N): N 117.152 117.152 118.270 -1.118 RESID 12 (N): HA 3.868 3.868 4.223 -0.355 RESID 12 (N): CA 55.410 55.410 56.466 -1.056 RESID 12 (N): CB 37.188 37.188 37.894 -0.706 RESID 12 (N): H 8.562 8.562 8.807 -0.245 RESID 13 (R): N 119.825 119.825 120.825 -1.000 RESID 13 (R): HA 3.914 3.914 4.020 -0.106 RESID 13 (R): CA 58.623 58.623 59.533 -0.910 RESID 13 (R): CB 31.719 31.719 30.349 1.370 RESID 13 (R): H 8.006 8.006 8.730 -0.724 RESID 14 (A): N 122.749 122.749 122.978 -0.229 RESID 14 (A): HA 3.938 3.938 4.045 -0.107 RESID 14 (A): CA 54.976 54.976 55.106 -0.130 RESID 14 (A): CB 19.446 19.446 18.407 1.039 RESID 14 (A): H 8.163 8.163 8.690 -0.527 RESID 15 (V): N 118.460 118.460 118.356 0.104 RESID 15 (V): HA 3.219 3.219 3.447 -0.228 RESID 15 (V): CA 66.611 66.611 66.172 0.439 RESID 15 (V): CB 30.889 30.889 30.897 -0.008 RESID 15 (V): H 8.718 8.718 8.461 0.257 RESID 16 (S): N 113.102 113.102 115.283 -2.181 RESID 16 (S): HA 4.144 4.144 4.034 0.110 RESID 16 (S): CA 60.888 60.888 61.579 -0.691 RESID 16 (S): CB 62.503 62.503 62.898 -0.395 RESID 16 (S): H 7.243 7.243 7.720 -0.477 RESID 17 (M): N 117.447 117.447 120.023 -2.576 RESID 17 (M): HA 3.875 3.875 4.058 -0.183 RESID 17 (M): CA 58.575 58.575 58.963 -0.388 RESID 17 (M): CB 33.489 33.489 33.007 0.482 RESID 17 (M): H 7.232 7.232 7.999 -0.767 RESID 18 (V): N 117.842 117.842 114.912 2.930 RESID 18 (V): HA 3.357 3.357 3.788 -0.431 RESID 18 (V): CA 66.065 66.065 65.662 0.403 RESID 18 (V): CB 31.686 31.686 31.337 0.349 RESID 18 (V): H 7.678 7.678 8.184 -0.506 RESID 19 (E): N 113.150 113.150 119.814 -6.664 RESID 19 (E): HA 3.618 3.618 3.958 -0.340 RESID 19 (E): CA 58.198 58.198 59.598 -1.400 RESID 19 (E): CB 29.786 29.786 29.531 0.255 RESID 19 (E): H 8.378 8.378 8.339 0.039 RESID 20 (K): N 114.076 114.076 113.641 0.435 RESID 20 (K): HA 4.243 4.243 4.354 -0.111 RESID 20 (K): CA 55.725 55.725 54.815 0.910 RESID 20 (K): CB 33.032 33.032 32.341 0.691 RESID 20 (K): H 7.072 7.072 7.414 -0.342 RESID 21 (N): N 121.025 121.025 120.969 0.056 RESID 21 (N): HA 4.555 4.555 4.481 0.074 RESID 21 (N): CA 53.766 53.766 53.064 0.702 RESID 21 (N): CB 39.835 39.835 39.151 0.684 RESID 21 (N): H 7.230 7.230 7.410 -0.180 RESID 22 (K): N 128.112 128.112 127.458 0.654 RESID 22 (K): HA 3.698 3.698 3.869 -0.171 RESID 22 (K): CA 59.519 59.519 59.951 -0.432 RESID 22 (K): CB 32.140 32.140 31.296 0.844 RESID 22 (K): H 8.846 8.846 8.784 0.062 RESID 23 (D): N 120.250 120.250 120.416 -0.166 RESID 23 (D): HA 4.297 4.297 4.473 -0.176 RESID 23 (D): CA 56.787 56.787 56.976 -0.189 RESID 23 (D): CB 39.444 39.444 40.615 -1.171 RESID 23 (D): H 7.731 7.731 7.980 -0.249 RESID 24 (I): N 121.988 121.988 121.407 0.581 RESID 24 (I): HA 3.219 3.219 3.341 -0.122 RESID 24 (I): CA 63.375 63.375 65.756 -2.381 RESID 24 (I): CB 35.424 35.424 37.592 -2.168 RESID 24 (I): H 8.431 8.431 9.023 -0.592 RESID 25 (R): N 118.181 118.181 120.091 -1.910 RESID 25 (R): HA 3.810 3.810 3.867 -0.057 RESID 25 (R): CA 60.546 60.546 60.577 -0.031 RESID 25 (R): CB 30.205 30.205 29.921 0.284 RESID 25 (R): H 8.206 8.206 8.929 -0.723 RESID 26 (S): N 112.549 112.549 116.404 -3.855 RESID 26 (S): HA 4.373 4.373 4.208 0.165 RESID 26 (S): CA 61.040 61.040 62.207 -1.167 RESID 26 (S): CB 62.096 62.096 62.775 -0.679 RESID 26 (S): H 7.518 7.518 7.872 -0.354 RESID 27 (L): N 125.275 125.275 122.541 2.734 RESID 27 (L): HA 4.013 4.013 4.070 -0.057 RESID 27 (L): CA 57.652 57.652 57.308 0.344 RESID 27 (L): CB 42.548 42.548 42.133 0.415 RESID 27 (L): H 8.050 8.050 8.181 -0.131 RESID 28 (L): N 114.725 114.725 113.373 1.352 RESID 28 (L): HA 3.863 3.863 4.229 -0.366 RESID 28 (L): CA 54.299 54.299 54.788 -0.489 RESID 28 (L): CB 42.874 42.874 41.696 1.178 RESID 28 (L): H 8.010 8.010 8.401 -0.391 RESID 29 (Q): N 116.444 116.444 114.079 2.365 RESID 29 (Q): HA 3.854 3.854 3.953 -0.099 RESID 29 (Q): CA 55.652 55.652 56.538 -0.887 RESID 29 (Q): CB 25.300 25.300 25.357 -0.057 RESID 29 (Q): H 7.972 7.972 7.894 0.078 RESID 30 (C): N 116.363 116.363 120.178 -3.815 RESID 30 (C): HA 4.133 4.133 4.141 -0.008 RESID 30 (C): CA 61.559 61.559 60.059 1.500 RESID 30 (C): CB 27.701 27.701 25.729 1.972 RESID 30 (C): H 7.847 7.847 8.956 -1.109 RESID 31 (D): N 125.091 125.091 124.297 0.794 RESID 31 (D): HA 4.598 4.598 4.693 -0.095 RESID 31 (D): CA 52.428 52.428 53.399 -0.971 RESID 31 (D): CB 39.156 39.156 42.053 -2.897 RESID 31 (D): H 9.918 9.918 8.566 1.352 RESID 32 (D): N 124.593 124.593 125.977 -1.384 RESID 32 (D): HA 5.131 5.131 4.697 0.434 RESID 32 (D): CA 52.190 52.190 53.923 -1.733 RESID 32 (D): CB 41.542 41.542 41.447 0.095 RESID 32 (D): H 7.532 7.532 8.338 -0.806 RESID 33 (G): N 109.888 109.888 113.737 -3.849 RESID 33 (G): CA 44.840 44.840 45.236 -0.396 RESID 33 (G): H 7.912 7.912 9.094 -1.182 RESID 34 (I): HA 3.978 3.978 3.781 0.197 RESID 34 (I): CA 63.210 63.210 64.566 -1.356 RESID 34 (I): CB 38.027 38.027 38.200 -0.173 RESID 35 (T): N 109.823 109.823 110.873 -1.050 RESID 35 (T): HA 4.291 4.291 4.384 -0.093 RESID 35 (T): CA 61.511 61.511 61.665 -0.154 RESID 35 (T): CB 68.374 68.374 69.753 -1.379 RESID 35 (T): H 7.995 7.995 8.161 -0.166 RESID 36 (G): N 109.916 109.916 109.683 0.233 RESID 36 (G): CA 44.282 44.282 44.492 -0.210 RESID 36 (G): H 7.564 7.564 7.177 0.387 RESID 37 (K): N 119.833 119.833 121.679 -1.846 RESID 37 (K): HA 4.442 4.442 4.569 -0.127 RESID 37 (K): CA 54.520 54.520 54.866 -0.346 RESID 37 (K): CB 33.208 33.208 33.948 -0.740 RESID 37 (K): H 8.236 8.236 8.343 -0.107 RESID 38 (E): N 125.697 125.697 123.716 1.981 RESID 38 (E): HA 3.907 3.907 4.453 -0.546 RESID 38 (E): CA 56.731 56.731 55.223 1.508 RESID 38 (E): CB 29.779 29.779 32.097 -2.318 RESID 38 (E): H 8.175 8.175 8.767 -0.592 RESID 39 (R): N 128.738 128.738 123.052 5.686 RESID 39 (R): HA 4.260 4.260 4.505 -0.245 RESID 39 (R): CA 55.343 55.343 55.050 0.293 RESID 39 (R): CB 29.529 29.529 31.052 -1.523 RESID 39 (R): H 8.920 8.920 8.663 0.257 RESID 40 (L): N 127.659 127.659 126.236 1.423 RESID 40 (L): HA 4.488 4.488 4.413 0.075 RESID 40 (L): CA 53.848 53.848 56.567 -2.719 RESID 40 (L): CB 42.333 42.333 42.081 0.252 RESID 40 (L): H 8.670 8.670 8.723 -0.053 RESID 41 (K): N 121.136 121.136 123.848 -2.712 RESID 41 (K): HA 4.647 4.647 4.691 -0.044 RESID 41 (K): CA 55.062 55.062 54.674 0.388 RESID 41 (K): CB 35.064 35.064 34.766 0.298 RESID 41 (K): H 8.273 8.273 8.882 -0.609 RESID 42 (A): N 123.758 123.758 126.028 -2.270 RESID 42 (A): HA 5.605 5.605 5.308 0.297 RESID 42 (A): CA 50.529 50.529 51.438 -0.909 RESID 42 (A): CB 22.577 22.577 22.293 0.284 RESID 42 (A): H 8.488 8.488 8.613 -0.125 RESID 43 (Y): N 116.716 116.716 119.838 -3.122 RESID 43 (Y): HA 4.758 4.758 4.815 -0.057 RESID 43 (Y): CA 55.975 55.975 55.613 0.362 RESID 43 (Y): CB 38.409 38.409 39.818 -1.409 RESID 43 (Y): H 8.123 8.123 8.985 -0.862 RESID 44 (G): N 106.591 106.591 107.397 -0.806 RESID 44 (G): CA 45.172 45.172 45.455 -0.283 RESID 44 (G): H 8.663 8.663 8.592 0.071 RESID 45 (E): N 118.850 118.850 123.184 -4.334 RESID 45 (E): HA 4.310 4.310 4.195 0.115 RESID 45 (E): CA 56.286 56.286 58.553 -2.267 RESID 45 (E): CB 31.304 31.304 30.272 1.032 RESID 45 (E): H 8.287 8.287 8.232 0.055 RESID 46 (L): N 124.692 124.692 121.544 3.148 RESID 46 (L): HA 4.361 4.361 4.860 -0.499 RESID 46 (L): CA 54.967 54.967 55.947 -0.980 RESID 46 (L): CB 41.980 41.980 43.403 -1.423 RESID 46 (L): H 9.010 9.010 8.441 0.569 RESID 47 (I): N 123.302 123.302 117.618 5.684 RESID 47 (I): HA 4.272 4.272 4.271 0.001 RESID 47 (I): CA 60.399 60.399 59.258 1.141 RESID 47 (I): CB 38.676 38.676 36.295 2.381 RESID 47 (I): H 8.407 8.407 9.137 -0.730 RESID 48 (T): N 117.749 117.749 115.381 2.368 RESID 48 (T): HA 4.330 4.330 3.859 0.471 RESID 48 (T): CA 61.234 61.234 65.209 -3.975 RESID 48 (T): CB 69.327 69.327 68.763 0.564 RESID 48 (T): H 8.183 8.183 8.072 0.111 RESID 49 (N): N 120.102 120.102 117.320 2.782 RESID 49 (N): HA 4.585 4.585 4.648 -0.063 RESID 49 (N): CA 53.193 53.193 54.076 -0.883 RESID 49 (N): CB 38.261 38.261 38.954 -0.693 RESID 49 (N): H 8.418 8.418 8.262 0.156 RESID 50 (D): N 119.783 119.783 120.898 -1.115 RESID 50 (D): HA 4.454 4.454 4.447 0.007 RESID 50 (D): CA 53.950 53.950 55.513 -1.563 RESID 50 (D): CB 41.231 41.231 40.664 0.567 RESID 50 (D): H 8.096 8.096 8.553 -0.457 RESID 51 (K): N 120.547 120.547 119.221 1.326 RESID 51 (K): HA 4.017 4.017 4.390 -0.373 RESID 51 (K): CA 56.633 56.633 56.154 0.479 RESID 51 (K): CB 32.052 32.052 33.260 -1.208 RESID 51 (K): H 8.173 8.173 8.043 0.130 RESID 52 (W): N 120.062 120.062 118.891 1.171 RESID 52 (W): HA 4.617 4.617 4.878 -0.261 RESID 52 (W): CA 57.045 57.045 58.264 -1.219 RESID 52 (W): CB 29.251 29.251 28.870 0.381 RESID 52 (W): H 8.094 8.094 7.775 0.319 RESID 53 (T): N 115.770 115.770 113.099 2.671 RESID 53 (T): HA 4.262 4.262 3.915 0.347 RESID 53 (T): CA 61.625 61.625 65.385 -3.760 RESID 53 (T): CB 69.153 69.153 68.535 0.618 RESID 53 (T): H 7.789 7.789 8.570 -0.781 RESID 54 (R): N 122.136 122.136 119.336 2.800 RESID 54 (R): HA 4.133 4.133 4.217 -0.084 RESID 54 (R): CA 56.038 56.038 57.606 -1.568 RESID 54 (R): CB 30.441 30.441 29.895 0.546 RESID 54 (R): H 8.191 8.191 8.296 -0.105 RESID 55 (N): N 117.842 117.842 117.945 -0.103 RESID 55 (N): HA 4.713 4.713 4.586 0.127 RESID 55 (N): CA 52.873 52.873 53.590 -0.716 RESID 55 (N): CB 38.769 38.769 38.070 0.699 RESID 55 (N): H 8.205 8.205 8.870 -0.665 RESID 56 (R): N 121.615 121.615 120.957 0.658 RESID 56 (R): HA 4.542 4.542 4.164 0.378 RESID 56 (R): CA 53.765 53.765 54.843 -1.078 RESID 56 (R): CB 30.009 30.009 28.136 1.873 RESID 56 (R): H 8.246 8.246 8.008 0.238 RESID 57 (P): HA 4.273 4.273 4.401 -0.128 RESID 57 (P): CA 62.424 62.424 62.255 0.169 RESID 57 (P): CB 31.987 31.987 32.364 -0.377 RESID 58 (I): N 122.700 122.700 121.338 1.362 RESID 58 (I): HA 4.089 4.089 3.879 0.210 RESID 58 (I): CA 60.655 60.655 62.577 -1.922 RESID 58 (I): CB 37.111 37.111 35.864 1.247 RESID 58 (I): H 8.098 8.098 8.567 -0.469 RESID 59 (V): N 124.097 124.097 119.038 5.059 RESID 59 (V): HA 4.549 4.549 4.667 -0.118 RESID 59 (V): CA 59.613 59.613 59.550 0.063 RESID 59 (V): CB 34.980 34.980 35.203 -0.223 RESID 59 (V): H 8.167 8.167 7.959 0.208 RESID 60 (S): N 119.752 119.752 116.164 3.588 RESID 60 (S): HA 5.136 5.136 5.241 -0.105 RESID 60 (S): CA 56.467 56.467 56.779 -0.312 RESID 60 (S): CB 64.890 64.890 65.523 -0.633 RESID 60 (S): H 8.592 8.592 9.725 -1.133 RESID 61 (T): N 117.559 117.559 117.254 0.305 RESID 61 (T): HA 4.576 4.576 4.307 0.269 RESID 61 (T): CA 61.348 61.348 62.615 -1.267 RESID 61 (T): CB 70.276 70.276 69.263 1.013 RESID 61 (T): H 9.214 9.214 9.268 -0.054 RESID 62 (K): N 123.743 123.743 127.200 -3.457 RESID 62 (K): HA 5.507 5.507 4.677 0.830 RESID 62 (K): CA 54.843 54.843 55.114 -0.271 RESID 62 (K): CB 35.211 35.211 31.481 3.730 RESID 62 (K): H 8.687 8.687 8.568 0.119 RESID 63 (K): N 121.218 121.218 126.027 -4.809 RESID 63 (K): HA 4.595 4.595 4.593 0.002 RESID 63 (K): CA 54.760 54.760 55.190 -0.430 RESID 63 (K): CB 36.712 36.712 34.193 2.519 RESID 63 (K): H 8.797 8.797 9.300 -0.503 RESID 64 (L): N 124.605 124.605 128.832 -4.227 RESID 64 (L): HA 4.920 4.920 4.607 0.313 RESID 64 (L): CA 53.797 53.797 54.323 -0.526 RESID 64 (L): CB 43.553 43.553 43.010 0.543 RESID 64 (L): H 8.604 8.604 8.718 -0.114 RESID 65 (D): N 122.577 122.577 126.817 -4.240 RESID 65 (D): HA 4.664 4.664 5.052 -0.388 RESID 65 (D): CA 51.824 51.824 52.458 -0.634 RESID 65 (D): CB 41.277 41.277 43.493 -2.216 RESID 65 (D): H 8.455 8.455 8.440 0.015 RESID 66 (K): N 117.718 117.718 119.026 -1.308 RESID 66 (K): HA 4.052 4.052 4.027 0.025 RESID 66 (K): CA 58.116 58.116 58.698 -0.582 RESID 66 (K): CB 31.677 31.677 32.062 -0.386 RESID 66 (K): H 8.339 8.339 8.695 -0.356 RESID 67 (E): N 118.253 118.253 117.932 0.321 RESID 67 (E): HA 4.323 4.323 4.164 0.159 RESID 67 (E): CA 56.018 56.018 57.028 -1.010 RESID 67 (E): CB 29.587 29.587 29.052 0.535 RESID 67 (E): H 8.096 8.096 8.130 -0.034 RESID 68 (G): N 107.960 107.960 106.777 1.183 RESID 68 (G): CA 45.213 45.213 45.816 -0.603 RESID 68 (G): H 8.168 8.168 8.436 -0.268 RESID 69 (R): N 121.436 121.436 119.681 1.755 RESID 69 (R): HA 4.482 4.482 5.123 -0.641 RESID 69 (R): CA 54.229 54.229 53.215 1.014 RESID 69 (R): CB 30.399 30.399 32.127 -1.728 RESID 69 (R): H 8.590 8.590 7.657 0.933 RESID 70 (T): N 120.709 120.709 120.968 -0.259 RESID 70 (T): HA 4.298 4.298 4.344 -0.046 RESID 70 (T): CA 64.365 64.365 62.696 1.669 RESID 70 (T): CB 68.832 68.832 68.775 0.057 RESID 70 (T): H 8.822 8.822 8.810 0.012 RESID 71 (H): N 127.496 127.496 127.581 -0.085 RESID 71 (H): HA 5.138 5.138 4.804 0.334 RESID 71 (H): CA 53.948 53.948 55.299 -1.351 RESID 71 (H): CB 31.791 31.791 31.047 0.744 RESID 71 (H): H 9.384 9.384 9.622 -0.238 RESID 72 (H): N 121.684 121.684 127.859 -6.175 RESID 72 (H): HA 5.094 5.094 5.171 -0.077 RESID 72 (H): CA 54.390 54.390 54.442 -0.052 RESID 72 (H): CB 33.961 33.961 30.820 3.141 RESID 72 (H): H 9.076 9.076 9.644 -0.568 RESID 73 (Y): N 121.287 121.287 125.766 -4.479 RESID 73 (Y): HA 5.305 5.305 5.097 0.208 RESID 73 (Y): CA 56.017 56.017 57.605 -1.588 RESID 73 (Y): CB 39.479 39.479 39.197 0.282 RESID 73 (Y): H 9.305 9.305 9.111 0.194 RESID 74 (M): N 124.078 124.078 125.295 -1.217 RESID 74 (M): HA 4.867 4.867 5.512 -0.645 RESID 74 (M): CA 54.701 54.701 54.213 0.488 RESID 74 (M): CB 38.007 38.007 36.476 1.531 RESID 74 (M): H 8.761 8.761 9.665 -0.904 RESID 75 (R): N 123.962 123.962 124.901 -0.939 RESID 75 (R): HA 5.471 5.471 5.630 -0.159 RESID 75 (R): CA 53.340 53.340 54.037 -0.697 RESID 75 (R): CB 34.441 34.441 32.510 1.931 RESID 75 (R): H 8.427 8.427 8.530 -0.103 RESID 76 (F): N 114.935 114.935 118.868 -3.933 RESID 76 (F): HA 4.621 4.621 5.076 -0.455 RESID 76 (F): CA 55.856 55.856 56.479 -0.623 RESID 76 (F): CB 39.167 39.167 41.749 -2.582 RESID 76 (F): H 8.296 8.296 8.834 -0.538 RESID 77 (H): N 117.830 117.830 119.944 -2.114 RESID 77 (H): HA 5.451 5.451 5.412 0.039 RESID 77 (H): CA 54.767 54.767 55.370 -0.603 RESID 77 (H): CB 31.102 31.102 32.952 -1.850 RESID 77 (H): H 9.190 9.190 8.890 0.299 RESID 78 (V): N 114.372 114.372 118.680 -4.308 RESID 78 (V): HA 5.110 5.110 5.186 -0.076 RESID 78 (V): CA 59.653 59.653 59.526 0.126 RESID 78 (V): CB 35.073 35.073 36.105 -1.032 RESID 78 (V): H 7.860 7.860 9.396 -1.536 RESID 79 (E): N 126.076 126.076 124.227 1.849 RESID 79 (E): HA 5.400 5.400 5.153 0.247 RESID 79 (E): CA 54.316 54.316 55.067 -0.751 RESID 79 (E): CB 34.060 34.060 32.474 1.586 RESID 79 (E): H 9.213 9.213 9.391 -0.178 RESID 80 (S): N 124.627 124.627 122.554 2.073 RESID 80 (S): HA 4.892 4.892 4.636 0.256 RESID 80 (S): CA 54.930 54.930 57.053 -2.123 RESID 80 (S): CB 67.503 67.503 63.926 3.577 RESID 80 (S): H 9.464 9.464 9.503 -0.039 RESID 81 (K): N 119.240 119.240 120.327 -1.087 RESID 81 (K): HA 4.000 4.000 4.161 -0.161 RESID 81 (K): CA 59.099 59.099 58.761 0.338 RESID 81 (K): CB 31.721 31.721 32.293 -0.572 RESID 81 (K): H 10.052 10.052 8.282 1.770 RESID 82 (K): N 114.688 114.688 114.749 -0.061 RESID 82 (K): HA 4.365 4.365 4.451 -0.086 RESID 82 (K): CA 56.211 56.211 55.965 0.246 RESID 82 (K): CB 36.484 36.484 34.758 1.726 RESID 82 (K): H 7.782 7.782 8.116 -0.334 RESID 83 (K): N 118.992 118.992 119.459 -0.467 RESID 83 (K): HA 4.749 4.749 4.570 0.179 RESID 83 (K): CA 53.590 53.590 54.914 -1.324 RESID 83 (K): CB 39.218 39.218 35.653 3.565 RESID 83 (K): H 7.962 7.962 8.040 -0.078 RESID 84 (I): N 118.513 118.513 120.638 -2.125 RESID 84 (I): HA 4.556 4.556 4.921 -0.365 RESID 84 (I): CA 60.643 60.643 60.585 0.058 RESID 84 (I): CB 39.946 39.946 38.819 1.127 RESID 84 (I): H 7.927 7.927 8.654 -0.727 RESID 85 (A): N 127.327 127.327 129.855 -2.528 RESID 85 (A): HA 5.048 5.048 5.135 -0.087 RESID 85 (A): CA 49.316 49.316 49.668 -0.352 RESID 85 (A): CB 24.205 24.205 23.011 1.194 RESID 85 (A): H 9.211 9.211 9.348 -0.137 RESID 86 (L): N 122.978 122.978 122.956 0.022 RESID 86 (L): HA 4.554 4.554 4.345 0.209 RESID 86 (L): CA 53.671 53.671 53.116 0.555 RESID 86 (L): CB 44.396 44.396 44.768 -0.372 RESID 86 (L): H 8.312 8.312 8.765 -0.454 RESID 87 (V): N 127.511 127.511 126.563 0.948 RESID 87 (V): HA 4.244 4.244 4.453 -0.209 RESID 87 (V): CA 60.226 60.226 60.411 -0.185 RESID 87 (V): CB 31.609 31.609 33.389 -1.780 RESID 87 (V): H 9.017 9.017 8.937 0.080 RESID 88 (H): N 124.227 124.227 126.865 -2.638 RESID 88 (H): HA 4.687 4.687 5.231 -0.544 RESID 88 (H): CA 54.314 54.314 52.486 1.829 RESID 88 (H): CB 33.245 33.245 32.329 0.916 RESID 88 (H): H 8.104 8.104 8.792 -0.688 RESID 89 (L): N 121.992 121.992 128.943 -6.951 RESID 89 (L): HA 5.050 5.050 5.103 -0.053 RESID 89 (L): CA 52.983 52.983 53.628 -0.645 RESID 89 (L): CB 46.355 46.355 46.584 -0.229 RESID 89 (L): H 8.600 8.600 9.734 -1.134 RESID 90 (E): N 121.551 121.551 125.350 -3.799 RESID 90 (E): HA 5.253 5.253 5.817 -0.564 RESID 90 (E): CA 53.422 53.422 54.402 -0.980 RESID 90 (E): CB 33.238 33.238 33.311 -0.073 RESID 90 (E): H 8.816 8.816 9.552 -0.736 RESID 91 (A): N 128.266 128.266 127.250 1.016 RESID 91 (A): HA 5.385 5.385 5.492 -0.107 RESID 91 (A): CA 49.164 49.164 49.895 -0.731 RESID 91 (A): CB 23.227 23.227 23.159 0.068 RESID 91 (A): H 9.287 9.287 9.193 0.094 RESID 92 (K): N 121.573 121.573 120.833 0.740 RESID 92 (K): HA 4.884 4.884 5.330 -0.446 RESID 92 (K): CA 54.365 54.365 53.617 0.748 RESID 92 (K): CB 36.427 36.427 34.384 2.043 RESID 92 (K): H 9.160 9.160 8.996 0.164 RESID 93 (E): N 127.022 127.022 126.695 0.327 RESID 93 (E): HA 4.145 4.145 4.051 0.094 RESID 93 (E): CA 56.227 56.227 57.088 -0.861 RESID 93 (E): CB 30.986 30.986 30.116 0.871 RESID 93 (E): H 8.525 8.525 8.787 -0.262 RESID 94 (S): N 120.676 120.676 120.363 0.313 RESID 94 (S): HA 4.416 4.416 4.277 0.139 RESID 94 (S): CA 57.241 57.241 59.497 -2.256 RESID 94 (S): CB 63.634 63.634 64.139 -0.506 RESID 94 (S): H 8.877 8.877 8.384 0.493 RESID 95 (K): HA 4.212 4.212 4.097 0.115 RESID 95 (K): CA 56.036 56.036 58.204 -2.168 RESID 95 (K): CB 33.113 33.113 32.164 0.949 RESID 96 (Q): N 118.641 118.641 116.312 2.329 RESID 96 (Q): HA 4.140 4.140 4.297 -0.157 RESID 96 (Q): CA 56.338 56.338 55.551 0.787 RESID 96 (Q): CB 28.958 28.958 29.564 -0.606 RESID 96 (Q): H 8.335 8.335 7.953 0.382 RESID 97 (N): N 116.545 116.545 117.575 -1.030 RESID 97 (N): HA 4.511 4.511 4.773 -0.262 RESID 97 (N): CA 53.163 53.163 52.249 0.914 RESID 97 (N): CB 38.370 38.370 39.325 -0.956 RESID 97 (N): H 8.199 8.199 7.810 0.389 RESID 98 (Y): N 119.134 119.134 122.709 -3.575 RESID 98 (Y): HA 4.482 4.482 4.209 0.273 RESID 98 (Y): CA 57.458 57.458 60.445 -2.987 RESID 98 (Y): CB 38.539 38.539 38.573 -0.034 RESID 98 (Y): H 7.918 7.918 8.776 -0.858 RESID 99 (Q): N 119.975 119.975 118.742 1.233 RESID 99 (Q): HA 4.440 4.440 4.559 -0.119 RESID 99 (Q): CA 53.092 53.092 53.179 -0.088 RESID 99 (Q): CB 27.891 27.891 28.584 -0.693 RESID 99 (Q): H 7.992 7.992 8.035 -0.043 RESID 100 (P): HA 4.294 4.294 4.210 0.084 RESID 100 (P): CA 62.415 62.415 62.241 0.174 RESID 100 (P): CB 32.538 32.538 31.817 0.721 RESID 101 (D): N 120.964 120.964 121.787 -0.823 RESID 101 (D): HA 4.654 4.654 4.454 0.200 RESID 101 (D): CA 52.845 52.845 53.833 -0.988 RESID 101 (D): CB 42.316 42.316 41.328 0.988 RESID 101 (D): H 8.225 8.225 8.770 -0.545 RESID 102 (F): N 122.913 122.913 121.867 1.046 RESID 102 (F): HA 4.642 4.642 4.610 0.032 RESID 102 (F): CA 57.341 57.341 58.666 -1.325 RESID 102 (F): CB 38.576 38.576 37.516 1.060 RESID 102 (F): H 9.014 9.014 8.397 0.617 RESID 103 (I): N 117.131 117.131 124.205 -7.074 RESID 103 (I): HA 4.464 4.464 3.731 0.733 RESID 103 (I): CA 60.346 60.346 64.145 -3.799 RESID 103 (I): CB 39.243 39.243 38.368 0.875 RESID 103 (I): H 8.765 8.765 8.521 0.244 RESID 104 (N): N 117.264 117.264 115.120 2.144 RESID 104 (N): HA 4.913 4.913 5.240 -0.327 RESID 104 (N): CA 52.710 52.710 52.655 0.055 RESID 104 (N): CB 41.361 41.361 42.444 -1.083 RESID 104 (N): H 7.441 7.441 8.038 -0.597 RESID 105 (M): N 125.685 125.685 120.386 5.299 RESID 105 (M): HA 5.484 5.484 5.373 0.111 RESID 105 (M): CA 56.071 56.071 55.337 0.734 RESID 105 (M): CB 34.514 34.514 34.988 -0.474 RESID 105 (M): H 9.244 9.244 9.090 0.154 RESID 106 (Y): N 125.856 125.856 120.530 5.326 RESID 106 (Y): HA 5.438 5.438 5.531 -0.093 RESID 106 (Y): CA 54.552 54.552 55.190 -0.638 RESID 106 (Y): CB 40.104 40.104 41.069 -0.966 RESID 106 (Y): H 8.893 8.893 8.953 -0.060 RESID 107 (V): N 117.033 117.033 119.923 -2.890 RESID 107 (V): HA 4.957 4.957 4.713 0.244 RESID 107 (V): CA 60.008 60.008 60.666 -0.658 RESID 107 (V): CB 35.319 35.319 34.411 0.908 RESID 107 (V): H 9.041 9.041 9.337 -0.296 RESID 108 (D): N 129.995 129.995 128.865 1.130 RESID 108 (D): HA 5.240 5.240 4.950 0.290 RESID 108 (D): CA 52.975 52.975 51.976 0.999 RESID 108 (D): CB 42.245 42.245 42.236 0.009 RESID 108 (D): H 9.382 9.382 9.361 0.021 RESID 109 (V): N 129.641 129.641 127.542 2.099 RESID 109 (V): HA 4.464 4.464 4.309 0.155 RESID 109 (V): CA 58.694 58.694 59.063 -0.369 RESID 109 (V): CB 33.061 33.061 33.299 -0.238 RESID 109 (V): H 9.181 9.181 7.984 1.197 RESID 110 (P): HA 4.288 4.288 4.449 -0.161 RESID 110 (P): CA 64.107 64.107 63.214 0.893 RESID 110 (P): CB 31.557 31.557 32.526 -0.969 RESID 111 (G): N 112.873 112.873 112.273 0.600 RESID 111 (G): CA 44.872 44.872 45.839 -0.967 RESID 111 (G): H 8.839 8.839 8.697 0.142 RESID 112 (E): N 118.157 118.157 121.391 -3.234 RESID 112 (E): HA 4.858 4.858 4.527 0.331 RESID 112 (E): CA 52.732 52.732 55.377 -2.645 RESID 112 (E): CB 31.513 31.513 30.720 0.793 RESID 112 (E): H 8.136 8.136 8.165 -0.029 RESID 113 (K): N 121.944 121.944 122.602 -0.658 RESID 113 (K): HA 4.208 4.208 4.318 -0.110 RESID 113 (K): CA 55.810 55.810 55.507 0.303 RESID 113 (K): CB 32.157 32.157 32.571 -0.414 RESID 113 (K): H 8.847 8.847 8.488 0.359 RESID 114 (R): N 126.520 126.520 121.045 5.475 RESID 114 (R): HA 4.064 4.064 4.527 -0.463 RESID 114 (R): CA 57.914 57.914 55.825 2.089 RESID 114 (R): CB 30.627 30.627 30.882 -0.255 RESID 114 (R): H 8.539 8.539 8.247 0.292 RESID 115 (Y): N 128.478 128.478 124.881 3.597 RESID 115 (Y): HA 4.671 4.671 4.827 -0.156 RESID 115 (Y): CA 56.519 56.519 56.938 -0.419 RESID 115 (Y): CB 40.193 40.193 42.141 -1.948 RESID 115 (Y): H 8.333 8.333 9.299 -0.966 RESID 116 (Y): N 127.101 127.101 128.175 -1.074 RESID 116 (Y): HA 4.553 4.553 4.805 -0.252 RESID 116 (Y): CA 58.502 58.502 58.101 0.401 RESID 116 (Y): CB 38.842 38.842 37.321 1.521 RESID 116 (Y): H 8.740 8.740 8.924 -0.184 RESID 117 (L): N 125.574 125.574 127.293 -1.719 RESID 117 (L): HA 4.394 4.394 4.420 -0.026 RESID 117 (L): CA 57.384 57.384 57.108 0.276 RESID 117 (L): CB 43.272 43.272 42.870 0.402 RESID 117 (L): H 8.427 8.427 8.602 -0.175 RESID 118 (I): N 118.478 118.478 118.942 -0.464 RESID 118 (I): HA 4.199 4.199 4.267 -0.068 RESID 118 (I): CA 60.074 60.074 60.242 -0.168 RESID 118 (I): CB 40.895 40.895 40.170 0.725 RESID 118 (I): H 7.983 7.983 8.282 -0.299 RESID 119 (K): N 127.589 127.589 128.187 -0.598 RESID 119 (K): HA 4.778 4.778 4.725 0.053 RESID 119 (K): CA 53.232 53.232 52.682 0.550 RESID 119 (K): CB 32.581 32.581 31.344 1.237 RESID 119 (K): H 8.550 8.550 8.567 -0.017 RESID 120 (P): HA 4.534 4.534 4.764 -0.230 RESID 120 (P): CA 62.395 62.395 61.982 0.413 RESID 120 (P): CB 32.059 32.059 32.478 -0.420 RESID 121 (K): N 122.191 122.191 122.974 -0.783 RESID 121 (K): HA 4.136 4.136 4.130 0.006 RESID 121 (K): CA 55.840 55.840 55.849 -0.009 RESID 121 (K): CB 33.162 33.162 29.213 3.949 RESID 121 (K): H 8.406 8.406 8.780 -0.374 RESID 122 (L): N 122.972 122.972 121.282 1.690 RESID 122 (L): HA 4.219 4.219 4.064 0.155 RESID 122 (L): CA 54.494 54.494 56.703 -2.209 RESID 122 (L): CB 41.990 41.990 42.126 -0.136 RESID 122 (L): H 8.158 8.158 8.994 -0.836 RESID 123 (H): N 121.608 121.608 113.408 8.200 RESID 123 (H): HA 4.776 4.776 4.400 0.376 RESID 123 (H): CA 53.651 53.651 55.650 -1.999 RESID 123 (H): CB 30.145 30.145 28.630 1.516 RESID 123 (H): H 8.172 8.172 7.967 0.205 RESID 124 (P): HA 4.085 4.085 4.271 -0.186 RESID 124 (P): CA 62.119 62.119 63.905 -1.786 RESID 124 (P): CB 33.900 33.900 32.340 1.560 RESID 125 (V): N 120.758 120.758 120.352 0.406 RESID 125 (V): HA 4.085 4.085 4.219 -0.134 RESID 125 (V): CA 61.791 61.791 61.633 0.158 RESID 125 (V): CB 32.635 32.635 33.343 -0.708 RESID 125 (V): H 8.361 8.361 7.937 0.424 RESID 126 (S): N 119.450 119.450 120.310 -0.860 RESID 126 (S): HA 4.417 4.417 4.038 0.379 RESID 126 (S): CA 57.522 57.522 60.035 -2.513 RESID 126 (S): CB 63.634 63.634 62.783 0.851 RESID 126 (S): H 8.323 8.323 8.809 -0.486 N HA C CA CB H RESID 3 (M): 0.949 -0.100 ----- -1.159 -0.329 0.665 RESID 4 (G): -2.471 ----- ----- -1.932 ----- -0.574 RESID 5 (S): ----- -0.303 ----- 1.038 -0.101 ----- RESID 6 (G): ----- ----- ----- -1.633 ----- ----- RESID 7 (D): 1.776 -0.164 ----- -1.266 0.063 -0.108 RESID 8 (T): 0.070 -0.163 ----- -1.100 -0.477 -0.092 RESID 9 (Q): -1.340 -0.123 ----- -0.545 -0.417 -1.023 RESID 10 (L): 0.011 -0.230 ----- -0.327 0.183 -1.354 RESID 11 (F): -3.237 0.000 ----- -1.861 -0.092 -1.323 RESID 12 (N): -1.118 -0.355 ----- -1.056 -0.706 -0.245 RESID 13 (R): -1.000 -0.106 ----- -0.910 1.370 -0.724 RESID 14 (A): -0.229 -0.107 ----- -0.130 1.039 -0.527 RESID 15 (V): 0.104 -0.228 ----- 0.439 -0.008 0.257 RESID 16 (S): -2.181 0.110 ----- -0.691 -0.395 -0.477 RESID 17 (M): -2.576 -0.183 ----- -0.388 0.482 -0.767 RESID 18 (V): 2.930 -0.431 ----- 0.403 0.349 -0.506 RESID 19 (E): -6.664 -0.340 ----- -1.400 0.255 0.039 RESID 20 (K): 0.435 -0.111 ----- 0.910 0.691 -0.342 RESID 21 (N): 0.056 0.074 ----- 0.702 0.684 -0.180 RESID 22 (K): 0.654 -0.171 ----- -0.432 0.844 0.062 RESID 23 (D): -0.166 -0.176 ----- -0.189 -1.171 -0.249 RESID 24 (I): 0.581 -0.122 ----- -2.381 -2.168 -0.592 RESID 25 (R): -1.910 -0.057 ----- -0.031 0.284 -0.723 RESID 26 (S): -3.855 0.165 ----- -1.167 -0.679 -0.354 RESID 27 (L): 2.734 -0.057 ----- 0.344 0.415 -0.131 RESID 28 (L): 1.352 -0.366 ----- -0.489 1.178 -0.391 RESID 29 (Q): 2.365 -0.099 ----- -0.887 -0.057 0.078 RESID 30 (C): -3.815 -0.008 ----- 1.500 1.972 -1.109 RESID 31 (D): 0.794 -0.095 ----- -0.971 -2.897 1.352 RESID 32 (D): -1.384 0.434 ----- -1.733 0.095 -0.806 RESID 33 (G): -3.849 ----- ----- -0.396 ----- -1.182 RESID 34 (I): ----- 0.197 ----- -1.356 -0.173 ----- RESID 35 (T): -1.050 -0.093 ----- -0.154 -1.379 -0.166 RESID 36 (G): 0.233 ----- ----- -0.210 ----- 0.387 RESID 37 (K): -1.846 -0.127 ----- -0.346 -0.740 -0.107 RESID 38 (E): 1.981 -0.546 ----- 1.508 -2.318 -0.592 RESID 39 (R): 5.686 -0.245 ----- 0.293 -1.523 0.257 RESID 40 (L): 1.423 0.075 ----- -2.719 0.252 -0.053 RESID 41 (K): -2.712 -0.044 ----- 0.388 0.298 -0.609 RESID 42 (A): -2.270 0.297 ----- -0.909 0.284 -0.125 RESID 43 (Y): -3.122 -0.057 ----- 0.362 -1.409 -0.862 RESID 44 (G): -0.806 ----- ----- -0.283 ----- 0.071 RESID 45 (E): -4.334 0.115 ----- -2.267 1.032 0.055 RESID 46 (L): 3.148 -0.499 ----- -0.980 -1.423 0.569 RESID 47 (I): 5.684 0.001 ----- 1.141 2.381 -0.730 RESID 48 (T): 2.368 0.471 ----- -3.975 0.564 0.111 RESID 49 (N): 2.782 -0.063 ----- -0.883 -0.693 0.156 RESID 50 (D): -1.115 0.007 ----- -1.563 0.567 -0.457 RESID 51 (K): 1.326 -0.373 ----- 0.479 -1.208 0.130 RESID 52 (W): 1.171 -0.261 ----- -1.219 0.381 0.319 RESID 53 (T): 2.671 0.347 ----- -3.760 0.618 -0.781 RESID 54 (R): 2.800 -0.084 ----- -1.568 0.546 -0.105 RESID 55 (N): -0.103 0.127 ----- -0.716 0.699 -0.665 RESID 56 (R): 0.658 0.378 ----- -1.078 1.873 0.238 RESID 57 (P): ----- -0.128 ----- 0.169 -0.377 ----- RESID 58 (I): 1.362 0.210 ----- -1.922 1.247 -0.469 RESID 59 (V): 5.059 -0.118 ----- 0.063 -0.223 0.208 RESID 60 (S): 3.588 -0.105 ----- -0.312 -0.633 -1.133 RESID 61 (T): 0.305 0.269 ----- -1.267 1.013 -0.054 RESID 62 (K): -3.457 0.830 ----- -0.271 3.730 0.119 RESID 63 (K): -4.809 0.002 ----- -0.430 2.519 -0.503 RESID 64 (L): -4.227 0.313 ----- -0.526 0.543 -0.114 RESID 65 (D): -4.240 -0.388 ----- -0.634 -2.216 0.015 RESID 66 (K): -1.308 0.025 ----- -0.582 -0.386 -0.356 RESID 67 (E): 0.321 0.159 ----- -1.010 0.535 -0.034 RESID 68 (G): 1.183 ----- ----- -0.603 ----- -0.268 RESID 69 (R): 1.755 -0.641 ----- 1.014 -1.728 0.933 RESID 70 (T): -0.259 -0.046 ----- 1.669 0.057 0.012 RESID 71 (H): -0.085 0.334 ----- -1.351 0.744 -0.238 RESID 72 (H): -6.175 -0.077 ----- -0.052 3.141 -0.568 RESID 73 (Y): -4.479 0.208 ----- -1.588 0.282 0.194 RESID 74 (M): -1.217 -0.645 ----- 0.488 1.531 -0.904 RESID 75 (R): -0.939 -0.159 ----- -0.697 1.931 -0.103 RESID 76 (F): -3.933 -0.455 ----- -0.623 -2.582 -0.538 RESID 77 (H): -2.114 0.039 ----- -0.603 -1.850 0.299 RESID 78 (V): -4.308 -0.076 ----- 0.126 -1.032 -1.536 RESID 79 (E): 1.849 0.247 ----- -0.751 1.586 -0.178 RESID 80 (S): 2.073 0.256 ----- -2.123 3.577 -0.039 RESID 81 (K): -1.087 -0.161 ----- 0.338 -0.572 1.770 RESID 82 (K): -0.061 -0.086 ----- 0.246 1.726 -0.334 RESID 83 (K): -0.467 0.179 ----- -1.324 3.565 -0.078 RESID 84 (I): -2.125 -0.365 ----- 0.058 1.127 -0.727 RESID 85 (A): -2.528 -0.087 ----- -0.352 1.194 -0.137 RESID 86 (L): 0.022 0.209 ----- 0.555 -0.372 -0.454 RESID 87 (V): 0.948 -0.209 ----- -0.185 -1.780 0.080 RESID 88 (H): -2.638 -0.544 ----- 1.829 0.916 -0.688 RESID 89 (L): -6.951 -0.053 ----- -0.645 -0.229 -1.134 RESID 90 (E): -3.799 -0.564 ----- -0.980 -0.073 -0.736 RESID 91 (A): 1.016 -0.107 ----- -0.731 0.068 0.094 RESID 92 (K): 0.740 -0.446 ----- 0.748 2.043 0.164 RESID 93 (E): 0.327 0.094 ----- -0.861 0.871 -0.262 RESID 94 (S): 0.313 0.139 ----- -2.256 -0.506 0.493 RESID 95 (K): ----- 0.115 ----- -2.168 0.949 ----- RESID 96 (Q): 2.329 -0.157 ----- 0.787 -0.606 0.382 RESID 97 (N): -1.030 -0.262 ----- 0.914 -0.956 0.389 RESID 98 (Y): -3.575 0.273 ----- -2.987 -0.034 -0.858 RESID 99 (Q): 1.233 -0.119 ----- -0.088 -0.693 -0.043 RESID 100 (P): ----- 0.084 ----- 0.174 0.721 ----- RESID 101 (D): -0.823 0.200 ----- -0.988 0.988 -0.545 RESID 102 (F): 1.046 0.032 ----- -1.325 1.060 0.617 RESID 103 (I): -7.074 0.733 ----- -3.799 0.875 0.244 RESID 104 (N): 2.144 -0.327 ----- 0.055 -1.083 -0.597 RESID 105 (M): 5.299 0.111 ----- 0.734 -0.474 0.154 RESID 106 (Y): 5.326 -0.093 ----- -0.638 -0.966 -0.060 RESID 107 (V): -2.890 0.244 ----- -0.658 0.908 -0.296 RESID 108 (D): 1.130 0.290 ----- 0.999 0.009 0.021 RESID 109 (V): 2.099 0.155 ----- -0.369 -0.238 1.197 RESID 110 (P): ----- -0.161 ----- 0.893 -0.969 ----- RESID 111 (G): 0.600 ----- ----- -0.967 ----- 0.142 RESID 112 (E): -3.234 0.331 ----- -2.645 0.793 -0.029 RESID 113 (K): -0.658 -0.110 ----- 0.303 -0.414 0.359 RESID 114 (R): 5.475 -0.463 ----- 2.089 -0.255 0.292 RESID 115 (Y): 3.597 -0.156 ----- -0.419 -1.948 -0.966 RESID 116 (Y): -1.074 -0.252 ----- 0.401 1.521 -0.184 RESID 117 (L): -1.719 -0.026 ----- 0.276 0.402 -0.175 RESID 118 (I): -0.464 -0.068 ----- -0.168 0.725 -0.299 RESID 119 (K): -0.598 0.053 ----- 0.550 1.237 -0.017 RESID 120 (P): ----- -0.230 ----- 0.413 -0.420 ----- RESID 121 (K): -0.783 0.006 ----- -0.009 3.949 -0.374 RESID 122 (L): 1.690 0.155 ----- -2.209 -0.136 -0.836 RESID 123 (H): 8.200 0.376 ----- -1.999 1.516 0.205 RESID 124 (P): ----- -0.186 ----- -1.786 1.560 ----- RESID 125 (V): 0.406 -0.134 ----- 0.158 -0.708 0.424 RESID 126 (S): -0.860 0.379 ----- -2.513 0.851 -0.486 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 116 Average Difference: 0.281 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 132 Average Difference: 0.006 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 125 Average Difference: 0.561 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 118 Average Difference: -0.238 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 116 Average Difference: 0.198 +/- 0.538 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 122.872 -0.057 RESID 2 (A): HA 4.293 4.293 4.158 0.135 RESID 2 (A): CA 52.085 52.085 53.519 -1.434 RESID 2 (A): CB 19.067 19.067 19.100 -0.033 RESID 2 (A): H 8.102 8.102 8.244 -0.142 RESID 3 (M): N 119.897 119.897 118.113 1.784 RESID 3 (M): HA 4.401 4.401 4.040 0.361 RESID 3 (M): CA 55.339 55.339 57.417 -2.079 RESID 3 (M): CB 32.938 32.938 30.415 2.523 RESID 3 (M): H 8.501 8.501 8.308 0.193 RESID 4 (G): N 110.174 110.174 106.189 3.985 RESID 4 (G): CA 44.706 44.706 45.358 -0.652 RESID 4 (G): H 8.498 8.498 8.589 -0.091 RESID 5 (S): HA 4.368 4.368 4.089 0.279 RESID 5 (S): CA 58.467 58.467 58.187 0.280 RESID 5 (S): CB 63.530 63.530 60.558 2.972 RESID 6 (G): CA 45.983 45.983 47.305 -1.322 RESID 7 (D): N 122.649 122.649 120.821 1.828 RESID 7 (D): HA 4.375 4.375 4.394 -0.019 RESID 7 (D): CA 56.523 56.523 57.514 -0.991 RESID 7 (D): CB 40.235 40.235 39.348 0.887 RESID 7 (D): H 8.457 8.457 8.869 -0.412 RESID 8 (T): N 116.751 116.751 117.841 -1.090 RESID 8 (T): HA 3.853 3.853 4.059 -0.206 RESID 8 (T): CA 66.104 66.104 66.834 -0.730 RESID 8 (T): CB 68.047 68.047 68.690 -0.643 RESID 8 (T): H 8.128 8.128 7.828 0.300 RESID 9 (Q): N 120.186 120.186 121.471 -1.285 RESID 9 (Q): HA 4.038 4.038 4.104 -0.066 RESID 9 (Q): CA 58.699 58.699 59.355 -0.656 RESID 9 (Q): CB 28.100 28.100 28.648 -0.548 RESID 9 (Q): H 7.831 7.831 9.033 -1.202 RESID 10 (L): N 120.735 120.735 120.058 0.677 RESID 10 (L): HA 3.917 3.917 4.196 -0.279 RESID 10 (L): CA 58.126 58.126 58.181 -0.056 RESID 10 (L): CB 41.935 41.935 41.152 0.783 RESID 10 (L): H 7.670 7.670 8.948 -1.278 RESID 11 (F): N 117.802 117.802 121.347 -3.545 RESID 11 (F): HA 3.821 3.821 3.970 -0.149 RESID 11 (F): CA 60.224 60.224 61.596 -1.373 RESID 11 (F): CB 38.798 38.798 38.935 -0.137 RESID 11 (F): H 7.939 7.939 9.184 -1.245 RESID 12 (N): N 117.152 117.152 118.367 -1.215 RESID 12 (N): HA 3.868 3.868 4.015 -0.147 RESID 12 (N): CA 55.410 55.410 56.537 -1.127 RESID 12 (N): CB 37.188 37.188 38.049 -0.861 RESID 12 (N): H 8.562 8.562 8.908 -0.346 RESID 13 (R): N 119.825 119.825 121.092 -1.267 RESID 13 (R): HA 3.914 3.914 4.008 -0.094 RESID 13 (R): CA 58.623 58.623 59.606 -0.983 RESID 13 (R): CB 31.719 31.719 30.202 1.517 RESID 13 (R): H 8.006 8.006 8.568 -0.562 RESID 14 (A): N 122.749 122.749 122.813 -0.064 RESID 14 (A): HA 3.938 3.938 3.977 -0.039 RESID 14 (A): CA 54.976 54.976 55.122 -0.146 RESID 14 (A): CB 19.446 19.446 18.610 0.836 RESID 14 (A): H 8.163 8.163 8.545 -0.382 RESID 15 (V): N 118.460 118.460 118.338 0.122 RESID 15 (V): HA 3.219 3.219 3.537 -0.318 RESID 15 (V): CA 66.611 66.611 66.280 0.331 RESID 15 (V): CB 30.889 30.889 31.256 -0.367 RESID 15 (V): H 8.718 8.718 8.579 0.139 RESID 16 (S): N 113.102 113.102 115.688 -2.586 RESID 16 (S): HA 4.144 4.144 4.065 0.079 RESID 16 (S): CA 60.888 60.888 62.256 -1.368 RESID 16 (S): CB 62.503 62.503 62.926 -0.423 RESID 16 (S): H 7.243 7.243 8.467 -1.224 RESID 17 (M): N 117.447 117.447 119.902 -2.455 RESID 17 (M): HA 3.875 3.875 4.017 -0.142 RESID 17 (M): CA 58.575 58.575 59.145 -0.570 RESID 17 (M): CB 33.489 33.489 32.650 0.839 RESID 17 (M): H 7.232 7.232 7.902 -0.670 RESID 18 (V): N 117.842 117.842 116.167 1.675 RESID 18 (V): HA 3.357 3.357 3.781 -0.424 RESID 18 (V): CA 66.065 66.065 65.841 0.224 RESID 18 (V): CB 31.686 31.686 31.122 0.564 RESID 18 (V): H 7.678 7.678 7.995 -0.317 RESID 19 (E): N 113.150 113.150 118.725 -5.575 RESID 19 (E): HA 3.618 3.618 3.994 -0.376 RESID 19 (E): CA 58.198 58.198 59.160 -0.962 RESID 19 (E): CB 29.786 29.786 29.791 -0.005 RESID 19 (E): H 8.378 8.378 8.466 -0.088 RESID 20 (K): N 114.076 114.076 113.589 0.487 RESID 20 (K): HA 4.243 4.243 4.378 -0.135 RESID 20 (K): CA 55.725 55.725 54.836 0.889 RESID 20 (K): CB 33.032 33.032 32.640 0.392 RESID 20 (K): H 7.072 7.072 7.804 -0.732 RESID 21 (N): N 121.025 121.025 121.026 -0.001 RESID 21 (N): HA 4.555 4.555 4.529 0.026 RESID 21 (N): CA 53.766 53.766 52.672 1.094 RESID 21 (N): CB 39.835 39.835 39.181 0.654 RESID 21 (N): H 7.230 7.230 7.627 -0.397 RESID 22 (K): N 128.112 128.112 127.672 0.440 RESID 22 (K): HA 3.698 3.698 3.908 -0.210 RESID 22 (K): CA 59.519 59.519 59.622 -0.103 RESID 22 (K): CB 32.140 32.140 31.477 0.662 RESID 22 (K): H 8.846 8.846 8.813 0.033 RESID 23 (D): N 120.250 120.250 120.549 -0.299 RESID 23 (D): HA 4.297 4.297 4.406 -0.109 RESID 23 (D): CA 56.787 56.787 57.119 -0.332 RESID 23 (D): CB 39.444 39.444 40.097 -0.653 RESID 23 (D): H 7.731 7.731 8.660 -0.929 RESID 24 (I): N 121.988 121.988 120.824 1.164 RESID 24 (I): HA 3.219 3.219 3.253 -0.034 RESID 24 (I): CA 63.375 63.375 65.312 -1.937 RESID 24 (I): CB 35.424 35.424 37.632 -2.208 RESID 24 (I): H 8.431 8.431 7.381 1.050 RESID 25 (R): N 118.181 118.181 120.437 -2.256 RESID 25 (R): HA 3.810 3.810 3.909 -0.099 RESID 25 (R): CA 60.546 60.546 60.130 0.416 RESID 25 (R): CB 30.205 30.205 29.971 0.234 RESID 25 (R): H 8.206 8.206 8.884 -0.678 RESID 26 (S): N 112.549 112.549 115.826 -3.277 RESID 26 (S): HA 4.373 4.373 4.144 0.229 RESID 26 (S): CA 61.040 61.040 62.382 -1.342 RESID 26 (S): CB 62.096 62.096 62.858 -0.762 RESID 26 (S): H 7.518 7.518 8.355 -0.837 RESID 27 (L): N 125.275 125.275 122.314 2.961 RESID 27 (L): HA 4.013 4.013 3.996 0.017 RESID 27 (L): CA 57.652 57.652 57.819 -0.167 RESID 27 (L): CB 42.548 42.548 42.038 0.510 RESID 27 (L): H 8.050 8.050 8.021 0.029 RESID 28 (L): N 114.725 114.725 115.355 -0.630 RESID 28 (L): HA 3.863 3.863 4.274 -0.411 RESID 28 (L): CA 54.299 54.299 54.660 -0.361 RESID 28 (L): CB 42.874 42.874 41.373 1.502 RESID 28 (L): H 8.010 8.010 8.521 -0.511 RESID 29 (Q): N 116.444 116.444 114.378 2.066 RESID 29 (Q): HA 3.854 3.854 3.942 -0.088 RESID 29 (Q): CA 55.652 55.652 56.682 -1.030 RESID 29 (Q): CB 25.300 25.300 25.511 -0.211 RESID 29 (Q): H 7.972 7.972 7.947 0.025 RESID 30 (C): N 116.363 116.363 120.229 -3.866 RESID 30 (C): HA 4.133 4.133 4.115 0.018 RESID 30 (C): CA 61.559 61.559 60.930 0.629 RESID 30 (C): CB 27.701 27.701 25.325 2.376 RESID 30 (C): H 7.847 7.847 8.964 -1.117 RESID 31 (D): N 125.091 125.091 124.418 0.673 RESID 31 (D): HA 4.598 4.598 4.593 0.005 RESID 31 (D): CA 52.428 52.428 54.797 -2.369 RESID 31 (D): CB 39.156 39.156 41.917 -2.761 RESID 31 (D): H 9.918 9.918 8.886 1.032 RESID 32 (D): N 124.593 124.593 115.956 8.637 RESID 32 (D): HA 5.131 5.131 4.722 0.409 RESID 32 (D): CA 52.190 52.190 54.831 -2.641 RESID 32 (D): CB 41.542 41.542 43.206 -1.664 RESID 32 (D): H 7.532 7.532 8.441 -0.909 RESID 33 (G): N 109.888 109.888 113.234 -3.346 RESID 33 (G): CA 44.840 44.840 47.030 -2.190 RESID 33 (G): H 7.912 7.912 8.850 -0.938 RESID 34 (I): HA 3.978 3.978 4.041 -0.063 RESID 34 (I): CA 63.210 63.210 63.945 -0.735 RESID 34 (I): CB 38.027 38.027 38.343 -0.316 RESID 35 (T): N 109.823 109.823 112.460 -2.637 RESID 35 (T): HA 4.291 4.291 4.410 -0.119 RESID 35 (T): CA 61.511 61.511 60.697 0.814 RESID 35 (T): CB 68.374 68.374 67.607 0.767 RESID 35 (T): H 7.995 7.995 7.806 0.189 RESID 36 (G): N 109.916 109.916 109.843 0.073 RESID 36 (G): CA 44.282 44.282 44.884 -0.602 RESID 36 (G): H 7.564 7.564 7.297 0.267 RESID 37 (K): N 119.833 119.833 121.610 -1.777 RESID 37 (K): HA 4.442 4.442 4.790 -0.348 RESID 37 (K): CA 54.520 54.520 55.473 -0.953 RESID 37 (K): CB 33.208 33.208 34.226 -1.018 RESID 37 (K): H 8.236 8.236 8.340 -0.104 RESID 38 (E): N 125.697 125.697 123.767 1.930 RESID 38 (E): HA 3.907 3.907 4.296 -0.389 RESID 38 (E): CA 56.731 56.731 56.660 0.071 RESID 38 (E): CB 29.779 29.779 30.760 -0.981 RESID 38 (E): H 8.175 8.175 8.656 -0.481 RESID 39 (R): N 128.738 128.738 120.143 8.595 RESID 39 (R): HA 4.260 4.260 4.506 -0.246 RESID 39 (R): CA 55.343 55.343 55.082 0.261 RESID 39 (R): CB 29.529 29.529 30.776 -1.247 RESID 39 (R): H 8.920 8.920 8.561 0.359 RESID 40 (L): N 127.659 127.659 125.182 2.477 RESID 40 (L): HA 4.488 4.488 4.911 -0.423 RESID 40 (L): CA 53.848 53.848 54.349 -0.501 RESID 40 (L): CB 42.333 42.333 43.180 -0.847 RESID 40 (L): H 8.670 8.670 8.504 0.166 RESID 41 (K): N 121.136 121.136 122.689 -1.553 RESID 41 (K): HA 4.647 4.647 4.737 -0.090 RESID 41 (K): CA 55.062 55.062 54.713 0.349 RESID 41 (K): CB 35.064 35.064 37.043 -1.979 RESID 41 (K): H 8.273 8.273 8.846 -0.573 RESID 42 (A): N 123.758 123.758 123.395 0.363 RESID 42 (A): HA 5.605 5.605 5.378 0.227 RESID 42 (A): CA 50.529 50.529 51.056 -0.527 RESID 42 (A): CB 22.577 22.577 22.171 0.406 RESID 42 (A): H 8.488 8.488 8.430 0.058 RESID 43 (Y): N 116.716 116.716 119.271 -2.555 RESID 43 (Y): HA 4.758 4.758 4.868 -0.110 RESID 43 (Y): CA 55.975 55.975 55.792 0.183 RESID 43 (Y): CB 38.409 38.409 40.076 -1.667 RESID 43 (Y): H 8.123 8.123 9.149 -1.026 RESID 44 (G): N 106.591 106.591 106.922 -0.331 RESID 44 (G): CA 45.172 45.172 45.143 0.029 RESID 44 (G): H 8.663 8.663 8.804 -0.141 RESID 45 (E): N 118.850 118.850 121.806 -2.956 RESID 45 (E): HA 4.310 4.310 3.770 0.540 RESID 45 (E): CA 56.286 56.286 57.582 -1.296 RESID 45 (E): CB 31.304 31.304 28.574 2.730 RESID 45 (E): H 8.287 8.287 8.648 -0.361 RESID 46 (L): N 124.692 124.692 126.203 -1.511 RESID 46 (L): HA 4.361 4.361 4.078 0.283 RESID 46 (L): CA 54.967 54.967 57.827 -2.860 RESID 46 (L): CB 41.980 41.980 42.260 -0.280 RESID 46 (L): H 9.010 9.010 6.737 2.273 RESID 47 (I): N 123.302 123.302 112.677 10.625 RESID 47 (I): HA 4.272 4.272 3.725 0.547 RESID 47 (I): CA 60.399 60.399 63.911 -3.512 RESID 47 (I): CB 38.676 38.676 37.605 1.071 RESID 47 (I): H 8.407 8.407 7.837 0.570 RESID 48 (T): N 117.749 117.749 115.016 2.733 RESID 48 (T): HA 4.330 4.330 4.363 -0.033 RESID 48 (T): CA 61.234 61.234 63.972 -2.738 RESID 48 (T): CB 69.327 69.327 69.769 -0.442 RESID 48 (T): H 8.183 8.183 7.486 0.697 RESID 49 (N): N 120.102 120.102 119.640 0.462 RESID 49 (N): HA 4.585 4.585 4.524 0.061 RESID 49 (N): CA 53.193 53.193 53.835 -0.642 RESID 49 (N): CB 38.261 38.261 38.701 -0.440 RESID 49 (N): H 8.418 8.418 8.524 -0.106 RESID 50 (D): N 119.783 119.783 119.076 0.707 RESID 50 (D): HA 4.454 4.454 4.305 0.149 RESID 50 (D): CA 53.950 53.950 56.671 -2.721 RESID 50 (D): CB 41.231 41.231 41.082 0.149 RESID 50 (D): H 8.096 8.096 7.895 0.201 RESID 51 (K): N 120.547 120.547 118.731 1.816 RESID 51 (K): HA 4.017 4.017 4.131 -0.114 RESID 51 (K): CA 56.633 56.633 57.764 -1.131 RESID 51 (K): CB 32.052 32.052 32.110 -0.058 RESID 51 (K): H 8.173 8.173 7.554 0.619 RESID 52 (W): N 120.062 120.062 118.526 1.536 RESID 52 (W): HA 4.617 4.617 4.802 -0.185 RESID 52 (W): CA 57.045 57.045 58.397 -1.352 RESID 52 (W): CB 29.251 29.251 30.135 -0.884 RESID 52 (W): H 8.094 8.094 8.429 -0.335 RESID 53 (T): N 115.770 115.770 108.895 6.875 RESID 53 (T): HA 4.262 4.262 4.860 -0.598 RESID 53 (T): CA 61.625 61.625 60.906 0.719 RESID 53 (T): CB 69.153 69.153 68.714 0.439 RESID 53 (T): H 7.789 7.789 7.962 -0.173 RESID 54 (R): N 122.136 122.136 121.008 1.128 RESID 54 (R): HA 4.133 4.133 3.970 0.163 RESID 54 (R): CA 56.038 56.038 59.085 -3.047 RESID 54 (R): CB 30.441 30.441 29.585 0.856 RESID 54 (R): H 8.191 8.191 8.015 0.176 RESID 55 (N): N 117.842 117.842 116.363 1.479 RESID 55 (N): HA 4.713 4.713 4.682 0.031 RESID 55 (N): CA 52.873 52.873 53.560 -0.687 RESID 55 (N): CB 38.769 38.769 39.127 -0.358 RESID 55 (N): H 8.205 8.205 8.576 -0.371 RESID 56 (R): N 121.615 121.615 122.413 -0.798 RESID 56 (R): HA 4.542 4.542 4.813 -0.271 RESID 56 (R): CA 53.765 53.765 53.314 0.451 RESID 56 (R): CB 30.009 30.009 31.141 -1.132 RESID 56 (R): H 8.246 8.246 8.463 -0.217 RESID 57 (P): HA 4.273 4.273 4.585 -0.312 RESID 57 (P): CA 62.424 62.424 61.723 0.701 RESID 57 (P): CB 31.987 31.987 32.922 -0.935 RESID 58 (I): N 122.700 122.700 120.611 2.089 RESID 58 (I): HA 4.089 4.089 4.021 0.068 RESID 58 (I): CA 60.655 60.655 62.376 -1.721 RESID 58 (I): CB 37.111 37.111 35.544 1.567 RESID 58 (I): H 8.098 8.098 8.444 -0.346 RESID 59 (V): N 124.097 124.097 121.480 2.617 RESID 59 (V): HA 4.549 4.549 4.775 -0.226 RESID 59 (V): CA 59.613 59.613 59.146 0.467 RESID 59 (V): CB 34.980 34.980 35.630 -0.650 RESID 59 (V): H 8.167 8.167 8.321 -0.154 RESID 60 (S): N 119.752 119.752 117.263 2.489 RESID 60 (S): HA 5.136 5.136 5.376 -0.240 RESID 60 (S): CA 56.467 56.467 56.578 -0.111 RESID 60 (S): CB 64.890 64.890 64.100 0.790 RESID 60 (S): H 8.592 8.592 8.390 0.202 RESID 61 (T): N 117.559 117.559 116.635 0.924 RESID 61 (T): HA 4.576 4.576 4.300 0.276 RESID 61 (T): CA 61.348 61.348 62.664 -1.316 RESID 61 (T): CB 70.276 70.276 69.736 0.540 RESID 61 (T): H 9.214 9.214 9.176 0.038 RESID 62 (K): N 123.743 123.743 125.969 -2.226 RESID 62 (K): HA 5.507 5.507 4.742 0.765 RESID 62 (K): CA 54.843 54.843 55.232 -0.389 RESID 62 (K): CB 35.211 35.211 32.637 2.574 RESID 62 (K): H 8.687 8.687 8.405 0.282 RESID 63 (K): N 121.218 121.218 125.414 -4.196 RESID 63 (K): HA 4.595 4.595 4.644 -0.049 RESID 63 (K): CA 54.760 54.760 55.147 -0.387 RESID 63 (K): CB 36.712 36.712 35.989 0.723 RESID 63 (K): H 8.797 8.797 8.930 -0.133 RESID 64 (L): N 124.605 124.605 126.516 -1.911 RESID 64 (L): HA 4.920 4.920 4.667 0.253 RESID 64 (L): CA 53.797 53.797 53.866 -0.069 RESID 64 (L): CB 43.553 43.553 43.399 0.154 RESID 64 (L): H 8.604 8.604 8.597 0.007 RESID 65 (D): N 122.577 122.577 126.833 -4.256 RESID 65 (D): HA 4.664 4.664 5.000 -0.336 RESID 65 (D): CA 51.824 51.824 52.430 -0.606 RESID 65 (D): CB 41.277 41.277 43.092 -1.815 RESID 65 (D): H 8.455 8.455 8.734 -0.279 RESID 66 (K): N 117.718 117.718 119.196 -1.478 RESID 66 (K): HA 4.052 4.052 4.004 0.048 RESID 66 (K): CA 58.116 58.116 58.781 -0.665 RESID 66 (K): CB 31.677 31.677 32.033 -0.356 RESID 66 (K): H 8.339 8.339 8.671 -0.332 RESID 67 (E): N 118.253 118.253 119.278 -1.025 RESID 67 (E): HA 4.323 4.323 4.167 0.156 RESID 67 (E): CA 56.018 56.018 56.919 -0.901 RESID 67 (E): CB 29.587 29.587 29.513 0.074 RESID 67 (E): H 8.096 8.096 7.870 0.226 RESID 68 (G): N 107.960 107.960 106.810 1.150 RESID 68 (G): CA 45.213 45.213 45.519 -0.306 RESID 68 (G): H 8.168 8.168 8.614 -0.446 RESID 69 (R): N 121.436 121.436 119.062 2.374 RESID 69 (R): HA 4.482 4.482 5.178 -0.696 RESID 69 (R): CA 54.229 54.229 53.699 0.530 RESID 69 (R): CB 30.399 30.399 31.877 -1.478 RESID 69 (R): H 8.590 8.590 7.655 0.935 RESID 70 (T): N 120.709 120.709 120.969 -0.260 RESID 70 (T): HA 4.298 4.298 4.425 -0.127 RESID 70 (T): CA 64.365 64.365 63.788 0.577 RESID 70 (T): CB 68.832 68.832 69.237 -0.405 RESID 70 (T): H 8.822 8.822 8.037 0.785 RESID 71 (H): N 127.496 127.496 127.548 -0.052 RESID 71 (H): HA 5.138 5.138 4.854 0.284 RESID 71 (H): CA 53.948 53.948 55.161 -1.214 RESID 71 (H): CB 31.791 31.791 32.028 -0.237 RESID 71 (H): H 9.384 9.384 9.731 -0.347 RESID 72 (H): N 121.684 121.684 126.984 -5.300 RESID 72 (H): HA 5.094 5.094 5.309 -0.215 RESID 72 (H): CA 54.390 54.390 54.600 -0.210 RESID 72 (H): CB 33.961 33.961 30.873 3.088 RESID 72 (H): H 9.076 9.076 9.487 -0.411 RESID 73 (Y): N 121.287 121.287 125.295 -4.008 RESID 73 (Y): HA 5.305 5.305 4.983 0.322 RESID 73 (Y): CA 56.017 56.017 57.643 -1.626 RESID 73 (Y): CB 39.479 39.479 39.994 -0.515 RESID 73 (Y): H 9.305 9.305 8.962 0.343 RESID 74 (M): N 124.078 124.078 124.553 -0.475 RESID 74 (M): HA 4.867 4.867 5.638 -0.771 RESID 74 (M): CA 54.701 54.701 54.665 0.036 RESID 74 (M): CB 38.007 38.007 37.070 0.937 RESID 74 (M): H 8.761 8.761 9.576 -0.815 RESID 75 (R): N 123.962 123.962 125.488 -1.526 RESID 75 (R): HA 5.471 5.471 5.509 -0.038 RESID 75 (R): CA 53.340 53.340 54.622 -1.282 RESID 75 (R): CB 34.441 34.441 33.079 1.362 RESID 75 (R): H 8.427 8.427 8.968 -0.541 RESID 76 (F): N 114.935 114.935 118.699 -3.764 RESID 76 (F): HA 4.621 4.621 5.071 -0.450 RESID 76 (F): CA 55.856 55.856 56.525 -0.669 RESID 76 (F): CB 39.167 39.167 41.433 -2.266 RESID 76 (F): H 8.296 8.296 9.056 -0.760 RESID 77 (H): N 117.830 117.830 119.988 -2.158 RESID 77 (H): HA 5.451 5.451 5.451 0.000 RESID 77 (H): CA 54.767 54.767 55.419 -0.652 RESID 77 (H): CB 31.102 31.102 32.156 -1.054 RESID 77 (H): H 9.190 9.190 9.467 -0.277 RESID 78 (V): N 114.372 114.372 117.037 -2.665 RESID 78 (V): HA 5.110 5.110 5.091 0.019 RESID 78 (V): CA 59.653 59.653 59.140 0.513 RESID 78 (V): CB 35.073 35.073 35.943 -0.870 RESID 78 (V): H 7.860 7.860 9.300 -1.440 RESID 79 (E): N 126.076 126.076 124.069 2.007 RESID 79 (E): HA 5.400 5.400 5.085 0.315 RESID 79 (E): CA 54.316 54.316 55.012 -0.696 RESID 79 (E): CB 34.060 34.060 32.283 1.777 RESID 79 (E): H 9.213 9.213 9.289 -0.076 RESID 80 (S): N 124.627 124.627 123.188 1.439 RESID 80 (S): HA 4.892 4.892 4.592 0.300 RESID 80 (S): CA 54.930 54.930 57.801 -2.871 RESID 80 (S): CB 67.503 67.503 64.421 3.082 RESID 80 (S): H 9.464 9.464 9.265 0.199 RESID 81 (K): N 119.240 119.240 118.594 0.646 RESID 81 (K): HA 4.000 4.000 4.162 -0.162 RESID 81 (K): CA 59.099 59.099 58.212 0.886 RESID 81 (K): CB 31.721 31.721 32.487 -0.766 RESID 81 (K): H 10.052 10.052 8.189 1.863 RESID 82 (K): N 114.688 114.688 115.374 -0.686 RESID 82 (K): HA 4.365 4.365 4.443 -0.078 RESID 82 (K): CA 56.211 56.211 56.209 0.002 RESID 82 (K): CB 36.484 36.484 34.614 1.871 RESID 82 (K): H 7.782 7.782 7.536 0.246 RESID 83 (K): N 118.992 118.992 119.650 -0.658 RESID 83 (K): HA 4.749 4.749 4.700 0.049 RESID 83 (K): CA 53.590 53.590 54.665 -1.075 RESID 83 (K): CB 39.218 39.218 36.680 2.538 RESID 83 (K): H 7.962 7.962 8.341 -0.379 RESID 84 (I): N 118.513 118.513 119.569 -1.056 RESID 84 (I): HA 4.556 4.556 4.812 -0.256 RESID 84 (I): CA 60.643 60.643 60.547 0.096 RESID 84 (I): CB 39.946 39.946 39.476 0.470 RESID 84 (I): H 7.927 7.927 8.434 -0.507 RESID 85 (A): N 127.327 127.327 129.295 -1.968 RESID 85 (A): HA 5.048 5.048 5.042 0.006 RESID 85 (A): CA 49.316 49.316 49.493 -0.177 RESID 85 (A): CB 24.205 24.205 23.108 1.097 RESID 85 (A): H 9.211 9.211 9.194 0.017 RESID 86 (L): N 122.978 122.978 121.809 1.169 RESID 86 (L): HA 4.554 4.554 4.203 0.351 RESID 86 (L): CA 53.671 53.671 53.417 0.254 RESID 86 (L): CB 44.396 44.396 44.568 -0.172 RESID 86 (L): H 8.312 8.312 8.717 -0.405 RESID 87 (V): N 127.511 127.511 126.535 0.976 RESID 87 (V): HA 4.244 4.244 4.446 -0.202 RESID 87 (V): CA 60.226 60.226 60.395 -0.169 RESID 87 (V): CB 31.609 31.609 33.599 -1.990 RESID 87 (V): H 9.017 9.017 9.042 -0.025 RESID 88 (H): N 124.227 124.227 126.827 -2.600 RESID 88 (H): HA 4.687 4.687 5.248 -0.561 RESID 88 (H): CA 54.314 54.314 52.785 1.528 RESID 88 (H): CB 33.245 33.245 32.810 0.434 RESID 88 (H): H 8.104 8.104 8.522 -0.418 RESID 89 (L): N 121.992 121.992 128.608 -6.616 RESID 89 (L): HA 5.050 5.050 5.268 -0.218 RESID 89 (L): CA 52.983 52.983 53.455 -0.472 RESID 89 (L): CB 46.355 46.355 46.682 -0.327 RESID 89 (L): H 8.600 8.600 9.653 -1.053 RESID 90 (E): N 121.551 121.551 124.541 -2.990 RESID 90 (E): HA 5.253 5.253 5.766 -0.513 RESID 90 (E): CA 53.422 53.422 54.448 -1.026 RESID 90 (E): CB 33.238 33.238 33.704 -0.466 RESID 90 (E): H 8.816 8.816 9.507 -0.691 RESID 91 (A): N 128.266 128.266 126.657 1.609 RESID 91 (A): HA 5.385 5.385 5.543 -0.158 RESID 91 (A): CA 49.164 49.164 50.097 -0.933 RESID 91 (A): CB 23.227 23.227 23.378 -0.151 RESID 91 (A): H 9.287 9.287 9.098 0.189 RESID 92 (K): N 121.573 121.573 119.510 2.063 RESID 92 (K): HA 4.884 4.884 5.420 -0.536 RESID 92 (K): CA 54.365 54.365 54.077 0.288 RESID 92 (K): CB 36.427 36.427 35.854 0.573 RESID 92 (K): H 9.160 9.160 8.909 0.251 RESID 93 (E): N 127.022 127.022 125.598 1.424 RESID 93 (E): HA 4.145 4.145 4.431 -0.286 RESID 93 (E): CA 56.227 56.227 55.733 0.494 RESID 93 (E): CB 30.986 30.986 30.498 0.488 RESID 93 (E): H 8.525 8.525 9.111 -0.586 RESID 94 (S): N 120.676 120.676 121.889 -1.213 RESID 94 (S): HA 4.416 4.416 4.069 0.347 RESID 94 (S): CA 57.241 57.241 61.566 -4.325 RESID 94 (S): CB 63.634 63.634 63.456 0.178 RESID 94 (S): H 8.877 8.877 8.588 0.289 RESID 95 (K): HA 4.212 4.212 4.411 -0.199 RESID 95 (K): CA 56.036 56.036 57.604 -1.568 RESID 95 (K): CB 33.113 33.113 32.673 0.440 RESID 96 (Q): N 118.641 118.641 117.748 0.893 RESID 96 (Q): HA 4.140 4.140 4.373 -0.233 RESID 96 (Q): CA 56.338 56.338 54.863 1.475 RESID 96 (Q): CB 28.958 28.958 29.344 -0.386 RESID 96 (Q): H 8.335 8.335 7.962 0.373 RESID 97 (N): N 116.545 116.545 118.325 -1.780 RESID 97 (N): HA 4.511 4.511 4.590 -0.079 RESID 97 (N): CA 53.163 53.163 53.157 0.006 RESID 97 (N): CB 38.370 38.370 39.126 -0.756 RESID 97 (N): H 8.199 8.199 7.738 0.461 RESID 98 (Y): N 119.134 119.134 122.299 -3.165 RESID 98 (Y): HA 4.482 4.482 4.339 0.143 RESID 98 (Y): CA 57.458 57.458 60.117 -2.659 RESID 98 (Y): CB 38.539 38.539 38.884 -0.345 RESID 98 (Y): H 7.918 7.918 8.485 -0.567 RESID 99 (Q): N 119.975 119.975 117.192 2.783 RESID 99 (Q): HA 4.440 4.440 4.613 -0.173 RESID 99 (Q): CA 53.092 53.092 52.892 0.200 RESID 99 (Q): CB 27.891 27.891 30.476 -2.585 RESID 99 (Q): H 7.992 7.992 7.805 0.187 RESID 100 (P): HA 4.294 4.294 4.206 0.088 RESID 100 (P): CA 62.415 62.415 62.362 0.053 RESID 100 (P): CB 32.538 32.538 32.126 0.412 RESID 101 (D): N 120.964 120.964 121.866 -0.902 RESID 101 (D): HA 4.654 4.654 4.368 0.286 RESID 101 (D): CA 52.845 52.845 54.453 -1.608 RESID 101 (D): CB 42.316 42.316 41.822 0.494 RESID 101 (D): H 8.225 8.225 8.787 -0.562 RESID 102 (F): N 122.913 122.913 124.384 -1.471 RESID 102 (F): HA 4.642 4.642 4.526 0.116 RESID 102 (F): CA 57.341 57.341 58.560 -1.219 RESID 102 (F): CB 38.576 38.576 37.926 0.650 RESID 102 (F): H 9.014 9.014 8.352 0.661 RESID 103 (I): N 117.131 117.131 122.218 -5.087 RESID 103 (I): HA 4.464 4.464 3.768 0.696 RESID 103 (I): CA 60.346 60.346 63.897 -3.550 RESID 103 (I): CB 39.243 39.243 38.649 0.594 RESID 103 (I): H 8.765 8.765 7.833 0.932 RESID 104 (N): N 117.264 117.264 115.163 2.101 RESID 104 (N): HA 4.913 4.913 5.022 -0.109 RESID 104 (N): CA 52.710 52.710 53.042 -0.332 RESID 104 (N): CB 41.361 41.361 42.351 -0.990 RESID 104 (N): H 7.441 7.441 8.206 -0.765 RESID 105 (M): N 125.685 125.685 122.239 3.446 RESID 105 (M): HA 5.484 5.484 5.440 0.044 RESID 105 (M): CA 56.071 56.071 55.046 1.025 RESID 105 (M): CB 34.514 34.514 35.285 -0.770 RESID 105 (M): H 9.244 9.244 8.508 0.736 RESID 106 (Y): N 125.856 125.856 120.501 5.355 RESID 106 (Y): HA 5.438 5.438 5.393 0.045 RESID 106 (Y): CA 54.552 54.552 55.285 -0.733 RESID 106 (Y): CB 40.104 40.104 41.104 -1.000 RESID 106 (Y): H 8.893 8.893 8.740 0.153 RESID 107 (V): N 117.033 117.033 119.384 -2.351 RESID 107 (V): HA 4.957 4.957 4.679 0.278 RESID 107 (V): CA 60.008 60.008 60.826 -0.818 RESID 107 (V): CB 35.319 35.319 34.857 0.462 RESID 107 (V): H 9.041 9.041 9.328 -0.287 RESID 108 (D): N 129.995 129.995 127.786 2.209 RESID 108 (D): HA 5.240 5.240 5.015 0.225 RESID 108 (D): CA 52.975 52.975 52.118 0.857 RESID 108 (D): CB 42.245 42.245 42.287 -0.042 RESID 108 (D): H 9.382 9.382 9.272 0.110 RESID 109 (V): N 129.641 129.641 126.359 3.282 RESID 109 (V): HA 4.464 4.464 4.447 0.017 RESID 109 (V): CA 58.694 58.694 58.814 -0.120 RESID 109 (V): CB 33.061 33.061 34.074 -1.013 RESID 109 (V): H 9.181 9.181 8.218 0.963 RESID 110 (P): HA 4.288 4.288 4.291 -0.003 RESID 110 (P): CA 64.107 64.107 64.526 -0.419 RESID 110 (P): CB 31.557 31.557 31.887 -0.330 RESID 111 (G): N 112.873 112.873 111.156 1.717 RESID 111 (G): CA 44.872 44.872 45.205 -0.333 RESID 111 (G): H 8.839 8.839 8.610 0.229 RESID 112 (E): N 118.157 118.157 120.058 -1.901 RESID 112 (E): HA 4.858 4.858 4.618 0.240 RESID 112 (E): CA 52.732 52.732 54.906 -2.174 RESID 112 (E): CB 31.513 31.513 31.914 -0.401 RESID 112 (E): H 8.136 8.136 7.946 0.190 RESID 113 (K): N 121.944 121.944 121.473 0.471 RESID 113 (K): HA 4.208 4.208 4.293 -0.085 RESID 113 (K): CA 55.810 55.810 56.237 -0.427 RESID 113 (K): CB 32.157 32.157 33.033 -0.876 RESID 113 (K): H 8.847 8.847 8.388 0.459 RESID 114 (R): N 126.520 126.520 121.582 4.938 RESID 114 (R): HA 4.064 4.064 4.100 -0.036 RESID 114 (R): CA 57.914 57.914 56.781 1.133 RESID 114 (R): CB 30.627 30.627 30.294 0.333 RESID 114 (R): H 8.539 8.539 8.238 0.301 RESID 115 (Y): N 128.478 128.478 128.613 -0.135 RESID 115 (Y): HA 4.671 4.671 4.764 -0.093 RESID 115 (Y): CA 56.519 56.519 56.523 -0.004 RESID 115 (Y): CB 40.193 40.193 41.116 -0.923 RESID 115 (Y): H 8.333 8.333 8.781 -0.448 RESID 116 (Y): N 127.101 127.101 127.976 -0.875 RESID 116 (Y): HA 4.553 4.553 4.691 -0.138 RESID 116 (Y): CA 58.502 58.502 58.087 0.415 RESID 116 (Y): CB 38.842 38.842 37.717 1.125 RESID 116 (Y): H 8.740 8.740 8.638 0.102 RESID 117 (L): N 125.574 125.574 124.621 0.953 RESID 117 (L): HA 4.394 4.394 4.282 0.112 RESID 117 (L): CA 57.384 57.384 56.694 0.690 RESID 117 (L): CB 43.272 43.272 42.869 0.403 RESID 117 (L): H 8.427 8.427 8.364 0.063 RESID 118 (I): N 118.478 118.478 118.916 -0.438 RESID 118 (I): HA 4.199 4.199 4.250 -0.051 RESID 118 (I): CA 60.074 60.074 60.318 -0.243 RESID 118 (I): CB 40.895 40.895 39.884 1.011 RESID 118 (I): H 7.983 7.983 8.314 -0.331 RESID 119 (K): N 127.589 127.589 128.455 -0.866 RESID 119 (K): HA 4.778 4.778 4.667 0.111 RESID 119 (K): CA 53.232 53.232 53.272 -0.040 RESID 119 (K): CB 32.581 32.581 31.570 1.011 RESID 119 (K): H 8.550 8.550 8.574 -0.024 RESID 120 (P): HA 4.534 4.534 4.821 -0.287 RESID 120 (P): CA 62.395 62.395 62.367 0.028 RESID 120 (P): CB 32.059 32.059 32.482 -0.423 RESID 121 (K): N 122.191 122.191 120.068 2.123 RESID 121 (K): HA 4.136 4.136 4.081 0.055 RESID 121 (K): CA 55.840 55.840 58.358 -2.518 RESID 121 (K): CB 33.162 33.162 32.491 0.671 RESID 121 (K): H 8.406 8.406 8.686 -0.280 RESID 122 (L): N 122.972 122.972 116.540 6.432 RESID 122 (L): HA 4.219 4.219 3.963 0.256 RESID 122 (L): CA 54.494 54.494 57.276 -2.782 RESID 122 (L): CB 41.990 41.990 41.258 0.732 RESID 122 (L): H 8.158 8.158 8.180 -0.022 RESID 123 (H): N 121.608 121.608 114.891 6.717 RESID 123 (H): HA 4.776 4.776 4.899 -0.123 RESID 123 (H): CA 53.651 53.651 54.295 -0.644 RESID 123 (H): CB 30.145 30.145 30.970 -0.825 RESID 123 (H): H 8.172 8.172 8.433 -0.261 RESID 124 (P): HA 4.085 4.085 4.364 -0.279 RESID 124 (P): CA 62.119 62.119 63.860 -1.741 RESID 124 (P): CB 33.900 33.900 30.273 3.627 RESID 125 (V): N 120.758 120.758 115.906 4.852 RESID 125 (V): HA 4.085 4.085 3.554 0.531 RESID 125 (V): CA 61.791 61.791 65.469 -3.678 RESID 125 (V): CB 32.635 32.635 30.182 2.453 RESID 125 (V): H 8.361 8.361 8.846 -0.485 RESID 126 (S): N 119.450 119.450 118.624 0.826 RESID 126 (S): HA 4.417 4.417 4.393 0.024 RESID 126 (S): CA 57.522 57.522 59.747 -2.225 RESID 126 (S): CB 63.634 63.634 63.748 -0.114 RESID 126 (S): H 8.323 8.323 8.492 -0.169 N HA C CA CB H RESID 3 (M): 1.784 0.361 ----- -2.079 2.523 0.193 RESID 4 (G): 3.985 ----- ----- -0.652 ----- -0.091 RESID 5 (S): ----- 0.279 ----- 0.280 2.972 ----- RESID 6 (G): ----- ----- ----- -1.322 ----- ----- RESID 7 (D): 1.828 -0.019 ----- -0.991 0.887 -0.412 RESID 8 (T): -1.090 -0.206 ----- -0.730 -0.643 0.300 RESID 9 (Q): -1.285 -0.066 ----- -0.656 -0.548 -1.202 RESID 10 (L): 0.677 -0.279 ----- -0.056 0.783 -1.278 RESID 11 (F): -3.545 -0.149 ----- -1.373 -0.137 -1.245 RESID 12 (N): -1.215 -0.147 ----- -1.127 -0.861 -0.346 RESID 13 (R): -1.267 -0.094 ----- -0.983 1.517 -0.562 RESID 14 (A): -0.064 -0.039 ----- -0.146 0.836 -0.382 RESID 15 (V): 0.122 -0.318 ----- 0.331 -0.367 0.139 RESID 16 (S): -2.586 0.079 ----- -1.368 -0.423 -1.224 RESID 17 (M): -2.455 -0.142 ----- -0.570 0.839 -0.670 RESID 18 (V): 1.675 -0.424 ----- 0.224 0.564 -0.317 RESID 19 (E): -5.575 -0.376 ----- -0.962 -0.005 -0.088 RESID 20 (K): 0.487 -0.135 ----- 0.889 0.392 -0.732 RESID 21 (N): -0.001 0.026 ----- 1.094 0.654 -0.397 RESID 22 (K): 0.440 -0.210 ----- -0.103 0.662 0.033 RESID 23 (D): -0.299 -0.109 ----- -0.332 -0.653 -0.929 RESID 24 (I): 1.164 -0.034 ----- -1.937 -2.208 1.050 RESID 25 (R): -2.256 -0.099 ----- 0.416 0.234 -0.678 RESID 26 (S): -3.277 0.229 ----- -1.342 -0.762 -0.837 RESID 27 (L): 2.961 0.017 ----- -0.167 0.510 0.029 RESID 28 (L): -0.630 -0.411 ----- -0.361 1.502 -0.511 RESID 29 (Q): 2.066 -0.088 ----- -1.030 -0.211 0.025 RESID 30 (C): -3.866 0.018 ----- 0.629 2.376 -1.117 RESID 31 (D): 0.673 0.005 ----- -2.369 -2.761 1.032 RESID 32 (D): 8.637 0.409 ----- -2.641 -1.664 -0.909 RESID 33 (G): -3.346 ----- ----- -2.190 ----- -0.938 RESID 34 (I): ----- -0.063 ----- -0.735 -0.316 ----- RESID 35 (T): -2.637 -0.119 ----- 0.814 0.767 0.189 RESID 36 (G): 0.073 ----- ----- -0.602 ----- 0.267 RESID 37 (K): -1.777 -0.348 ----- -0.953 -1.018 -0.104 RESID 38 (E): 1.930 -0.389 ----- 0.071 -0.981 -0.481 RESID 39 (R): 8.595 -0.246 ----- 0.261 -1.247 0.359 RESID 40 (L): 2.477 -0.423 ----- -0.501 -0.847 0.166 RESID 41 (K): -1.553 -0.090 ----- 0.349 -1.979 -0.573 RESID 42 (A): 0.363 0.227 ----- -0.527 0.406 0.058 RESID 43 (Y): -2.555 -0.110 ----- 0.183 -1.667 -1.026 RESID 44 (G): -0.331 ----- ----- 0.029 ----- -0.141 RESID 45 (E): -2.956 0.540 ----- -1.296 2.730 -0.361 RESID 46 (L): -1.511 0.283 ----- -2.860 -0.280 2.273 RESID 47 (I): 10.625 0.547 ----- -3.512 1.071 0.570 RESID 48 (T): 2.733 -0.033 ----- -2.738 -0.442 0.697 RESID 49 (N): 0.462 0.061 ----- -0.642 -0.440 -0.106 RESID 50 (D): 0.707 0.149 ----- -2.721 0.149 0.201 RESID 51 (K): 1.816 -0.114 ----- -1.131 -0.058 0.619 RESID 52 (W): 1.536 -0.185 ----- -1.352 -0.884 -0.335 RESID 53 (T): 6.875 -0.598 ----- 0.719 0.439 -0.173 RESID 54 (R): 1.128 0.163 ----- -3.047 0.856 0.176 RESID 55 (N): 1.479 0.031 ----- -0.687 -0.358 -0.371 RESID 56 (R): -0.798 -0.271 ----- 0.451 -1.132 -0.217 RESID 57 (P): ----- -0.312 ----- 0.701 -0.935 ----- RESID 58 (I): 2.089 0.068 ----- -1.721 1.567 -0.346 RESID 59 (V): 2.617 -0.226 ----- 0.467 -0.650 -0.154 RESID 60 (S): 2.489 -0.240 ----- -0.111 0.790 0.202 RESID 61 (T): 0.924 0.276 ----- -1.316 0.540 0.038 RESID 62 (K): -2.226 0.765 ----- -0.389 2.574 0.282 RESID 63 (K): -4.196 -0.049 ----- -0.387 0.723 -0.133 RESID 64 (L): -1.911 0.253 ----- -0.069 0.154 0.007 RESID 65 (D): -4.256 -0.336 ----- -0.606 -1.815 -0.279 RESID 66 (K): -1.478 0.048 ----- -0.665 -0.356 -0.332 RESID 67 (E): -1.025 0.156 ----- -0.901 0.074 0.226 RESID 68 (G): 1.150 ----- ----- -0.306 ----- -0.446 RESID 69 (R): 2.374 -0.696 ----- 0.530 -1.478 0.935 RESID 70 (T): -0.260 -0.127 ----- 0.577 -0.405 0.785 RESID 71 (H): -0.052 0.284 ----- -1.214 -0.237 -0.347 RESID 72 (H): -5.300 -0.215 ----- -0.210 3.088 -0.411 RESID 73 (Y): -4.008 0.322 ----- -1.626 -0.515 0.343 RESID 74 (M): -0.475 -0.771 ----- 0.036 0.937 -0.815 RESID 75 (R): -1.526 -0.038 ----- -1.282 1.362 -0.541 RESID 76 (F): -3.764 -0.450 ----- -0.669 -2.266 -0.760 RESID 77 (H): -2.158 0.000 ----- -0.652 -1.054 -0.277 RESID 78 (V): -2.665 0.019 ----- 0.513 -0.870 -1.440 RESID 79 (E): 2.007 0.315 ----- -0.696 1.777 -0.076 RESID 80 (S): 1.439 0.300 ----- -2.871 3.082 0.199 RESID 81 (K): 0.646 -0.162 ----- 0.886 -0.766 1.863 RESID 82 (K): -0.686 -0.078 ----- 0.002 1.871 0.246 RESID 83 (K): -0.658 0.049 ----- -1.075 2.538 -0.379 RESID 84 (I): -1.056 -0.256 ----- 0.096 0.470 -0.507 RESID 85 (A): -1.968 0.006 ----- -0.177 1.097 0.017 RESID 86 (L): 1.169 0.351 ----- 0.254 -0.172 -0.405 RESID 87 (V): 0.976 -0.202 ----- -0.169 -1.990 -0.025 RESID 88 (H): -2.600 -0.561 ----- 1.528 0.434 -0.418 RESID 89 (L): -6.616 -0.218 ----- -0.472 -0.327 -1.053 RESID 90 (E): -2.990 -0.513 ----- -1.026 -0.466 -0.691 RESID 91 (A): 1.609 -0.158 ----- -0.933 -0.151 0.189 RESID 92 (K): 2.063 -0.536 ----- 0.288 0.573 0.251 RESID 93 (E): 1.424 -0.286 ----- 0.494 0.488 -0.586 RESID 94 (S): -1.213 0.347 ----- -4.325 0.178 0.289 RESID 95 (K): ----- -0.199 ----- -1.568 0.440 ----- RESID 96 (Q): 0.893 -0.233 ----- 1.475 -0.386 0.373 RESID 97 (N): -1.780 -0.079 ----- 0.006 -0.756 0.461 RESID 98 (Y): -3.165 0.143 ----- -2.659 -0.345 -0.567 RESID 99 (Q): 2.783 -0.173 ----- 0.200 -2.585 0.187 RESID 100 (P): ----- 0.088 ----- 0.053 0.412 ----- RESID 101 (D): -0.902 0.286 ----- -1.608 0.494 -0.562 RESID 102 (F): -1.471 0.116 ----- -1.219 0.650 0.661 RESID 103 (I): -5.087 0.696 ----- -3.550 0.594 0.932 RESID 104 (N): 2.101 -0.109 ----- -0.332 -0.990 -0.765 RESID 105 (M): 3.446 0.044 ----- 1.025 -0.770 0.736 RESID 106 (Y): 5.355 0.045 ----- -0.733 -1.000 0.153 RESID 107 (V): -2.351 0.278 ----- -0.818 0.462 -0.287 RESID 108 (D): 2.209 0.225 ----- 0.857 -0.042 0.110 RESID 109 (V): 3.282 0.017 ----- -0.120 -1.013 0.963 RESID 110 (P): ----- -0.003 ----- -0.419 -0.330 ----- RESID 111 (G): 1.717 ----- ----- -0.333 ----- 0.229 RESID 112 (E): -1.901 0.240 ----- -2.174 -0.401 0.190 RESID 113 (K): 0.471 -0.085 ----- -0.427 -0.876 0.459 RESID 114 (R): 4.938 -0.036 ----- 1.133 0.333 0.301 RESID 115 (Y): -0.135 -0.093 ----- -0.004 -0.923 -0.448 RESID 116 (Y): -0.875 -0.138 ----- 0.415 1.125 0.102 RESID 117 (L): 0.953 0.112 ----- 0.690 0.403 0.063 RESID 118 (I): -0.438 -0.051 ----- -0.243 1.011 -0.331 RESID 119 (K): -0.866 0.111 ----- -0.040 1.011 -0.024 RESID 120 (P): ----- -0.287 ----- 0.028 -0.423 ----- RESID 121 (K): 2.123 0.055 ----- -2.518 0.671 -0.280 RESID 122 (L): 6.432 0.256 ----- -2.782 0.732 -0.022 RESID 123 (H): 6.717 -0.123 ----- -0.644 -0.825 -0.261 RESID 124 (P): ----- -0.279 ----- -1.741 3.627 ----- RESID 125 (V): 4.852 0.531 ----- -3.678 2.453 -0.485 RESID 126 (S): 0.826 0.024 ----- -2.225 -0.114 -0.169 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 116 Average Difference: -0.176 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 132 Average Difference: -0.003 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 125 Average Difference: 0.679 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 118 Average Difference: -0.112 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 116 Average Difference: 0.115 +/- 0.600 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 127.325 -4.510 RESID 2 (A): HA 4.293 4.293 4.469 -0.176 RESID 2 (A): CA 52.085 52.085 52.401 -0.316 RESID 2 (A): CB 19.067 19.067 17.505 1.562 RESID 2 (A): H 8.102 8.102 8.596 -0.494 RESID 3 (M): N 119.897 119.897 120.183 -0.286 RESID 3 (M): HA 4.401 4.401 4.426 -0.025 RESID 3 (M): CA 55.339 55.339 56.205 -0.866 RESID 3 (M): CB 32.938 32.938 32.882 0.056 RESID 3 (M): H 8.501 8.501 8.288 0.213 RESID 4 (G): N 110.174 110.174 111.905 -1.731 RESID 4 (G): CA 44.706 44.706 45.426 -0.720 RESID 4 (G): H 8.498 8.498 8.941 -0.443 RESID 5 (S): HA 4.368 4.368 4.302 0.066 RESID 5 (S): CA 58.467 58.467 58.174 0.293 RESID 5 (S): CB 63.530 63.530 61.888 1.642 RESID 6 (G): CA 45.983 45.983 47.632 -1.649 RESID 7 (D): N 122.649 122.649 120.363 2.286 RESID 7 (D): HA 4.375 4.375 4.685 -0.310 RESID 7 (D): CA 56.523 56.523 56.890 -0.367 RESID 7 (D): CB 40.235 40.235 39.606 0.629 RESID 7 (D): H 8.457 8.457 8.035 0.422 RESID 8 (T): N 116.751 116.751 117.177 -0.426 RESID 8 (T): HA 3.853 3.853 4.074 -0.221 RESID 8 (T): CA 66.104 66.104 66.996 -0.892 RESID 8 (T): CB 68.047 68.047 68.423 -0.376 RESID 8 (T): H 8.128 8.128 8.151 -0.023 RESID 9 (Q): N 120.186 120.186 121.216 -1.030 RESID 9 (Q): HA 4.038 4.038 4.147 -0.109 RESID 9 (Q): CA 58.699 58.699 59.444 -0.745 RESID 9 (Q): CB 28.100 28.100 28.558 -0.458 RESID 9 (Q): H 7.831 7.831 8.958 -1.127 RESID 10 (L): N 120.735 120.735 120.175 0.560 RESID 10 (L): HA 3.917 3.917 4.118 -0.201 RESID 10 (L): CA 58.126 58.126 58.146 -0.020 RESID 10 (L): CB 41.935 41.935 41.700 0.235 RESID 10 (L): H 7.670 7.670 7.965 -0.295 RESID 11 (F): N 117.802 117.802 121.143 -3.341 RESID 11 (F): HA 3.821 3.821 4.029 -0.208 RESID 11 (F): CA 60.224 60.224 61.321 -1.097 RESID 11 (F): CB 38.798 38.798 38.920 -0.122 RESID 11 (F): H 7.939 7.939 9.291 -1.352 RESID 12 (N): N 117.152 117.152 118.254 -1.102 RESID 12 (N): HA 3.868 3.868 4.068 -0.200 RESID 12 (N): CA 55.410 55.410 56.408 -0.998 RESID 12 (N): CB 37.188 37.188 37.894 -0.706 RESID 12 (N): H 8.562 8.562 8.832 -0.270 RESID 13 (R): N 119.825 119.825 120.860 -1.035 RESID 13 (R): HA 3.914 3.914 3.991 -0.077 RESID 13 (R): CA 58.623 58.623 59.567 -0.944 RESID 13 (R): CB 31.719 31.719 30.197 1.522 RESID 13 (R): H 8.006 8.006 8.744 -0.738 RESID 14 (A): N 122.749 122.749 123.692 -0.943 RESID 14 (A): HA 3.938 3.938 4.008 -0.070 RESID 14 (A): CA 54.976 54.976 55.177 -0.201 RESID 14 (A): CB 19.446 19.446 18.522 0.924 RESID 14 (A): H 8.163 8.163 8.788 -0.625 RESID 15 (V): N 118.460 118.460 118.235 0.225 RESID 15 (V): HA 3.219 3.219 3.566 -0.347 RESID 15 (V): CA 66.611 66.611 66.386 0.225 RESID 15 (V): CB 30.889 30.889 31.111 -0.222 RESID 15 (V): H 8.718 8.718 8.552 0.166 RESID 16 (S): N 113.102 113.102 115.618 -2.516 RESID 16 (S): HA 4.144 4.144 4.051 0.093 RESID 16 (S): CA 60.888 60.888 61.538 -0.650 RESID 16 (S): CB 62.503 62.503 62.907 -0.404 RESID 16 (S): H 7.243 7.243 7.938 -0.695 RESID 17 (M): N 117.447 117.447 120.454 -3.007 RESID 17 (M): HA 3.875 3.875 4.031 -0.156 RESID 17 (M): CA 58.575 58.575 59.232 -0.657 RESID 17 (M): CB 33.489 33.489 32.921 0.568 RESID 17 (M): H 7.232 7.232 8.424 -1.192 RESID 18 (V): N 117.842 117.842 113.887 3.955 RESID 18 (V): HA 3.357 3.357 3.799 -0.442 RESID 18 (V): CA 66.065 66.065 65.294 0.771 RESID 18 (V): CB 31.686 31.686 31.624 0.062 RESID 18 (V): H 7.678 7.678 8.260 -0.582 RESID 19 (E): N 113.150 113.150 119.531 -6.381 RESID 19 (E): HA 3.618 3.618 4.003 -0.385 RESID 19 (E): CA 58.198 58.198 59.228 -1.030 RESID 19 (E): CB 29.786 29.786 29.754 0.032 RESID 19 (E): H 8.378 8.378 8.533 -0.155 RESID 20 (K): N 114.076 114.076 113.672 0.404 RESID 20 (K): HA 4.243 4.243 4.429 -0.186 RESID 20 (K): CA 55.725 55.725 54.704 1.021 RESID 20 (K): CB 33.032 33.032 32.465 0.567 RESID 20 (K): H 7.072 7.072 7.699 -0.627 RESID 21 (N): N 121.025 121.025 121.309 -0.284 RESID 21 (N): HA 4.555 4.555 4.600 -0.045 RESID 21 (N): CA 53.766 53.766 52.352 1.414 RESID 21 (N): CB 39.835 39.835 39.019 0.816 RESID 21 (N): H 7.230 7.230 7.483 -0.253 RESID 22 (K): N 128.112 128.112 127.984 0.128 RESID 22 (K): HA 3.698 3.698 3.861 -0.163 RESID 22 (K): CA 59.519 59.519 60.091 -0.572 RESID 22 (K): CB 32.140 32.140 31.399 0.741 RESID 22 (K): H 8.846 8.846 8.689 0.157 RESID 23 (D): N 120.250 120.250 119.767 0.483 RESID 23 (D): HA 4.297 4.297 4.386 -0.089 RESID 23 (D): CA 56.787 56.787 57.325 -0.538 RESID 23 (D): CB 39.444 39.444 40.439 -0.995 RESID 23 (D): H 7.731 7.731 7.849 -0.118 RESID 24 (I): N 121.988 121.988 120.593 1.395 RESID 24 (I): HA 3.219 3.219 3.340 -0.121 RESID 24 (I): CA 63.375 63.375 65.442 -2.067 RESID 24 (I): CB 35.424 35.424 37.715 -2.291 RESID 24 (I): H 8.431 8.431 7.392 1.039 RESID 25 (R): N 118.181 118.181 120.104 -1.923 RESID 25 (R): HA 3.810 3.810 3.848 -0.038 RESID 25 (R): CA 60.546 60.546 60.563 -0.017 RESID 25 (R): CB 30.205 30.205 29.895 0.310 RESID 25 (R): H 8.206 8.206 8.930 -0.724 RESID 26 (S): N 112.549 112.549 115.792 -3.243 RESID 26 (S): HA 4.373 4.373 4.162 0.211 RESID 26 (S): CA 61.040 61.040 62.263 -1.223 RESID 26 (S): CB 62.096 62.096 62.826 -0.730 RESID 26 (S): H 7.518 7.518 8.179 -0.661 RESID 27 (L): N 125.275 125.275 121.489 3.786 RESID 27 (L): HA 4.013 4.013 4.025 -0.012 RESID 27 (L): CA 57.652 57.652 57.639 0.013 RESID 27 (L): CB 42.548 42.548 41.988 0.560 RESID 27 (L): H 8.050 8.050 7.745 0.305 RESID 28 (L): N 114.725 114.725 113.557 1.168 RESID 28 (L): HA 3.863 3.863 4.327 -0.464 RESID 28 (L): CA 54.299 54.299 55.041 -0.742 RESID 28 (L): CB 42.874 42.874 42.173 0.701 RESID 28 (L): H 8.010 8.010 8.348 -0.338 RESID 29 (Q): N 116.444 116.444 114.456 1.988 RESID 29 (Q): HA 3.854 3.854 3.979 -0.125 RESID 29 (Q): CA 55.652 55.652 56.708 -1.056 RESID 29 (Q): CB 25.300 25.300 25.329 -0.029 RESID 29 (Q): H 7.972 7.972 8.266 -0.294 RESID 30 (C): N 116.363 116.363 119.885 -3.522 RESID 30 (C): HA 4.133 4.133 4.344 -0.211 RESID 30 (C): CA 61.559 61.559 60.620 0.939 RESID 30 (C): CB 27.701 27.701 25.271 2.430 RESID 30 (C): H 7.847 7.847 8.790 -0.943 RESID 31 (D): N 125.091 125.091 123.036 2.055 RESID 31 (D): HA 4.598 4.598 4.478 0.120 RESID 31 (D): CA 52.428 52.428 56.388 -3.960 RESID 31 (D): CB 39.156 39.156 41.524 -2.368 RESID 31 (D): H 9.918 9.918 8.495 1.423 RESID 32 (D): N 124.593 124.593 118.273 6.320 RESID 32 (D): HA 5.131 5.131 4.535 0.596 RESID 32 (D): CA 52.190 52.190 55.456 -3.266 RESID 32 (D): CB 41.542 41.542 39.480 2.062 RESID 32 (D): H 7.532 7.532 8.065 -0.533 RESID 33 (G): N 109.888 109.888 105.385 4.503 RESID 33 (G): CA 44.840 44.840 45.900 -1.060 RESID 33 (G): H 7.912 7.912 7.655 0.257 RESID 34 (I): HA 3.978 3.978 3.960 0.018 RESID 34 (I): CA 63.210 63.210 62.853 0.357 RESID 34 (I): CB 38.027 38.027 38.527 -0.500 RESID 35 (T): N 109.823 109.823 113.811 -3.988 RESID 35 (T): HA 4.291 4.291 4.349 -0.058 RESID 35 (T): CA 61.511 61.511 61.784 -0.273 RESID 35 (T): CB 68.374 68.374 68.732 -0.358 RESID 35 (T): H 7.995 7.995 8.136 -0.141 RESID 36 (G): N 109.916 109.916 110.695 -0.779 RESID 36 (G): CA 44.282 44.282 44.940 -0.658 RESID 36 (G): H 7.564 7.564 7.480 0.084 RESID 37 (K): N 119.833 119.833 122.606 -2.773 RESID 37 (K): HA 4.442 4.442 4.671 -0.229 RESID 37 (K): CA 54.520 54.520 55.541 -1.021 RESID 37 (K): CB 33.208 33.208 33.256 -0.048 RESID 37 (K): H 8.236 8.236 8.396 -0.160 RESID 38 (E): N 125.697 125.697 124.739 0.958 RESID 38 (E): HA 3.907 3.907 4.458 -0.551 RESID 38 (E): CA 56.731 56.731 55.172 1.559 RESID 38 (E): CB 29.779 29.779 31.290 -1.511 RESID 38 (E): H 8.175 8.175 9.006 -0.831 RESID 39 (R): N 128.738 128.738 120.374 8.364 RESID 39 (R): HA 4.260 4.260 4.531 -0.271 RESID 39 (R): CA 55.343 55.343 54.937 0.406 RESID 39 (R): CB 29.529 29.529 29.815 -0.286 RESID 39 (R): H 8.920 8.920 8.473 0.447 RESID 40 (L): N 127.659 127.659 125.434 2.225 RESID 40 (L): HA 4.488 4.488 4.379 0.109 RESID 40 (L): CA 53.848 53.848 54.928 -1.080 RESID 40 (L): CB 42.333 42.333 42.817 -0.484 RESID 40 (L): H 8.670 8.670 8.472 0.198 RESID 41 (K): N 121.136 121.136 123.346 -2.210 RESID 41 (K): HA 4.647 4.647 4.721 -0.074 RESID 41 (K): CA 55.062 55.062 55.063 -0.001 RESID 41 (K): CB 35.064 35.064 36.412 -1.348 RESID 41 (K): H 8.273 8.273 8.649 -0.376 RESID 42 (A): N 123.758 123.758 124.687 -0.929 RESID 42 (A): HA 5.605 5.605 5.432 0.173 RESID 42 (A): CA 50.529 50.529 51.040 -0.511 RESID 42 (A): CB 22.577 22.577 22.350 0.227 RESID 42 (A): H 8.488 8.488 8.471 0.017 RESID 43 (Y): N 116.716 116.716 118.464 -1.748 RESID 43 (Y): HA 4.758 4.758 4.782 -0.024 RESID 43 (Y): CA 55.975 55.975 55.824 0.151 RESID 43 (Y): CB 38.409 38.409 40.077 -1.668 RESID 43 (Y): H 8.123 8.123 9.049 -0.926 RESID 44 (G): N 106.591 106.591 107.124 -0.533 RESID 44 (G): CA 45.172 45.172 45.185 -0.013 RESID 44 (G): H 8.663 8.663 8.792 -0.129 RESID 45 (E): N 118.850 118.850 122.383 -3.533 RESID 45 (E): HA 4.310 4.310 4.154 0.156 RESID 45 (E): CA 56.286 56.286 58.132 -1.846 RESID 45 (E): CB 31.304 31.304 30.240 1.064 RESID 45 (E): H 8.287 8.287 8.204 0.083 RESID 46 (L): N 124.692 124.692 128.519 -3.827 RESID 46 (L): HA 4.361 4.361 4.314 0.047 RESID 46 (L): CA 54.967 54.967 58.182 -3.215 RESID 46 (L): CB 41.980 41.980 42.290 -0.310 RESID 46 (L): H 9.010 9.010 8.988 0.022 RESID 47 (I): N 123.302 123.302 116.992 6.310 RESID 47 (I): HA 4.272 4.272 3.702 0.570 RESID 47 (I): CA 60.399 60.399 64.470 -4.071 RESID 47 (I): CB 38.676 38.676 38.081 0.595 RESID 47 (I): H 8.407 8.407 8.564 -0.157 RESID 48 (T): N 117.749 117.749 110.359 7.390 RESID 48 (T): HA 4.330 4.330 4.402 -0.072 RESID 48 (T): CA 61.234 61.234 63.516 -2.282 RESID 48 (T): CB 69.327 69.327 70.198 -0.871 RESID 48 (T): H 8.183 8.183 7.799 0.384 RESID 49 (N): N 120.102 120.102 119.203 0.899 RESID 49 (N): HA 4.585 4.585 4.802 -0.217 RESID 49 (N): CA 53.193 53.193 53.440 -0.247 RESID 49 (N): CB 38.261 38.261 38.716 -0.455 RESID 49 (N): H 8.418 8.418 8.116 0.302 RESID 50 (D): N 119.783 119.783 119.567 0.216 RESID 50 (D): HA 4.454 4.454 4.405 0.049 RESID 50 (D): CA 53.950 53.950 56.501 -2.551 RESID 50 (D): CB 41.231 41.231 40.617 0.614 RESID 50 (D): H 8.096 8.096 7.826 0.270 RESID 51 (K): N 120.547 120.547 120.792 -0.245 RESID 51 (K): HA 4.017 4.017 4.211 -0.194 RESID 51 (K): CA 56.633 56.633 57.877 -1.244 RESID 51 (K): CB 32.052 32.052 32.207 -0.155 RESID 51 (K): H 8.173 8.173 7.707 0.466 RESID 52 (W): N 120.062 120.062 118.230 1.832 RESID 52 (W): HA 4.617 4.617 4.822 -0.205 RESID 52 (W): CA 57.045 57.045 57.428 -0.383 RESID 52 (W): CB 29.251 29.251 31.697 -2.446 RESID 52 (W): H 8.094 8.094 8.274 -0.180 RESID 53 (T): N 115.770 115.770 111.227 4.543 RESID 53 (T): HA 4.262 4.262 4.514 -0.252 RESID 53 (T): CA 61.625 61.625 60.855 0.770 RESID 53 (T): CB 69.153 69.153 68.675 0.478 RESID 53 (T): H 7.789 7.789 8.022 -0.233 RESID 54 (R): N 122.136 122.136 120.268 1.868 RESID 54 (R): HA 4.133 4.133 4.003 0.130 RESID 54 (R): CA 56.038 56.038 59.105 -3.067 RESID 54 (R): CB 30.441 30.441 29.883 0.558 RESID 54 (R): H 8.191 8.191 8.246 -0.055 RESID 55 (N): N 117.842 117.842 114.667 3.175 RESID 55 (N): HA 4.713 4.713 4.664 0.049 RESID 55 (N): CA 52.873 52.873 53.405 -0.532 RESID 55 (N): CB 38.769 38.769 39.915 -1.146 RESID 55 (N): H 8.205 8.205 8.620 -0.415 RESID 56 (R): N 121.615 121.615 120.172 1.443 RESID 56 (R): HA 4.542 4.542 4.755 -0.213 RESID 56 (R): CA 53.765 53.765 53.432 0.333 RESID 56 (R): CB 30.009 30.009 30.323 -0.314 RESID 56 (R): H 8.246 8.246 8.363 -0.117 RESID 57 (P): HA 4.273 4.273 4.463 -0.190 RESID 57 (P): CA 62.424 62.424 61.352 1.072 RESID 57 (P): CB 31.987 31.987 32.840 -0.854 RESID 58 (I): N 122.700 122.700 120.583 2.117 RESID 58 (I): HA 4.089 4.089 3.928 0.161 RESID 58 (I): CA 60.655 60.655 62.233 -1.578 RESID 58 (I): CB 37.111 37.111 35.309 1.802 RESID 58 (I): H 8.098 8.098 8.299 -0.201 RESID 59 (V): N 124.097 124.097 116.619 7.478 RESID 59 (V): HA 4.549 4.549 4.581 -0.032 RESID 59 (V): CA 59.613 59.613 59.026 0.587 RESID 59 (V): CB 34.980 34.980 35.329 -0.349 RESID 59 (V): H 8.167 8.167 8.139 0.028 RESID 60 (S): N 119.752 119.752 116.968 2.784 RESID 60 (S): HA 5.136 5.136 5.164 -0.028 RESID 60 (S): CA 56.467 56.467 56.975 -0.508 RESID 60 (S): CB 64.890 64.890 63.911 0.979 RESID 60 (S): H 8.592 8.592 8.441 0.151 RESID 61 (T): N 117.559 117.559 119.262 -1.703 RESID 61 (T): HA 4.576 4.576 4.203 0.373 RESID 61 (T): CA 61.348 61.348 61.987 -0.639 RESID 61 (T): CB 70.276 70.276 68.935 1.341 RESID 61 (T): H 9.214 9.214 8.872 0.342 RESID 62 (K): N 123.743 123.743 127.359 -3.616 RESID 62 (K): HA 5.507 5.507 4.358 1.149 RESID 62 (K): CA 54.843 54.843 56.719 -1.876 RESID 62 (K): CB 35.211 35.211 32.189 3.022 RESID 62 (K): H 8.687 8.687 8.111 0.576 RESID 63 (K): N 121.218 121.218 124.485 -3.267 RESID 63 (K): HA 4.595 4.595 4.571 0.024 RESID 63 (K): CA 54.760 54.760 55.036 -0.276 RESID 63 (K): CB 36.712 36.712 36.137 0.575 RESID 63 (K): H 8.797 8.797 8.333 0.464 RESID 64 (L): N 124.605 124.605 126.015 -1.410 RESID 64 (L): HA 4.920 4.920 4.912 0.008 RESID 64 (L): CA 53.797 53.797 53.554 0.243 RESID 64 (L): CB 43.553 43.553 42.232 1.321 RESID 64 (L): H 8.604 8.604 8.594 0.010 RESID 65 (D): N 122.577 122.577 126.850 -4.273 RESID 65 (D): HA 4.664 4.664 4.999 -0.335 RESID 65 (D): CA 51.824 51.824 52.793 -0.969 RESID 65 (D): CB 41.277 41.277 43.703 -2.426 RESID 65 (D): H 8.455 8.455 8.293 0.162 RESID 66 (K): N 117.718 117.718 118.978 -1.260 RESID 66 (K): HA 4.052 4.052 4.049 0.003 RESID 66 (K): CA 58.116 58.116 58.594 -0.478 RESID 66 (K): CB 31.677 31.677 32.075 -0.398 RESID 66 (K): H 8.339 8.339 8.683 -0.344 RESID 67 (E): N 118.253 118.253 118.120 0.133 RESID 67 (E): HA 4.323 4.323 4.167 0.156 RESID 67 (E): CA 56.018 56.018 57.159 -1.141 RESID 67 (E): CB 29.587 29.587 29.335 0.252 RESID 67 (E): H 8.096 8.096 8.231 -0.135 RESID 68 (G): N 107.960 107.960 107.486 0.474 RESID 68 (G): CA 45.213 45.213 45.368 -0.155 RESID 68 (G): H 8.168 8.168 8.306 -0.138 RESID 69 (R): N 121.436 121.436 117.339 4.097 RESID 69 (R): HA 4.482 4.482 4.990 -0.508 RESID 69 (R): CA 54.229 54.229 53.932 0.297 RESID 69 (R): CB 30.399 30.399 33.791 -3.392 RESID 69 (R): H 8.590 8.590 7.458 1.132 RESID 70 (T): N 120.709 120.709 119.452 1.257 RESID 70 (T): HA 4.298 4.298 4.850 -0.552 RESID 70 (T): CA 64.365 64.365 62.845 1.520 RESID 70 (T): CB 68.832 68.832 68.967 -0.135 RESID 70 (T): H 8.822 8.822 8.854 -0.032 RESID 71 (H): N 127.496 127.496 127.413 0.083 RESID 71 (H): HA 5.138 5.138 4.817 0.321 RESID 71 (H): CA 53.948 53.948 55.506 -1.558 RESID 71 (H): CB 31.791 31.791 31.751 0.040 RESID 71 (H): H 9.384 9.384 9.714 -0.330 RESID 72 (H): N 121.684 121.684 127.112 -5.428 RESID 72 (H): HA 5.094 5.094 4.675 0.419 RESID 72 (H): CA 54.390 54.390 55.238 -0.848 RESID 72 (H): CB 33.961 33.961 30.613 3.348 RESID 72 (H): H 9.076 9.076 9.337 -0.261 RESID 73 (Y): N 121.287 121.287 125.398 -4.111 RESID 73 (Y): HA 5.305 5.305 4.853 0.452 RESID 73 (Y): CA 56.017 56.017 57.608 -1.591 RESID 73 (Y): CB 39.479 39.479 38.464 1.015 RESID 73 (Y): H 9.305 9.305 8.960 0.345 RESID 74 (M): N 124.078 124.078 125.137 -1.059 RESID 74 (M): HA 4.867 4.867 5.659 -0.792 RESID 74 (M): CA 54.701 54.701 54.112 0.589 RESID 74 (M): CB 38.007 38.007 37.327 0.680 RESID 74 (M): H 8.761 8.761 8.609 0.152 RESID 75 (R): N 123.962 123.962 123.763 0.199 RESID 75 (R): HA 5.471 5.471 5.325 0.146 RESID 75 (R): CA 53.340 53.340 54.972 -1.632 RESID 75 (R): CB 34.441 34.441 33.484 0.957 RESID 75 (R): H 8.427 8.427 8.552 -0.125 RESID 76 (F): N 114.935 114.935 115.007 -0.072 RESID 76 (F): HA 4.621 4.621 4.956 -0.335 RESID 76 (F): CA 55.856 55.856 56.286 -0.430 RESID 76 (F): CB 39.167 39.167 41.551 -2.385 RESID 76 (F): H 8.296 8.296 8.780 -0.484 RESID 77 (H): N 117.830 117.830 119.167 -1.337 RESID 77 (H): HA 5.451 5.451 5.434 0.017 RESID 77 (H): CA 54.767 54.767 56.180 -1.413 RESID 77 (H): CB 31.102 31.102 32.678 -1.576 RESID 77 (H): H 9.190 9.190 9.359 -0.169 RESID 78 (V): N 114.372 114.372 122.983 -8.611 RESID 78 (V): HA 5.110 5.110 5.158 -0.048 RESID 78 (V): CA 59.653 59.653 59.159 0.494 RESID 78 (V): CB 35.073 35.073 36.407 -1.334 RESID 78 (V): H 7.860 7.860 9.476 -1.616 RESID 79 (E): N 126.076 126.076 127.800 -1.724 RESID 79 (E): HA 5.400 5.400 4.719 0.681 RESID 79 (E): CA 54.316 54.316 55.468 -1.152 RESID 79 (E): CB 34.060 34.060 31.566 2.494 RESID 79 (E): H 9.213 9.213 9.124 0.089 RESID 80 (S): N 124.627 124.627 120.736 3.891 RESID 80 (S): HA 4.892 4.892 4.653 0.239 RESID 80 (S): CA 54.930 54.930 57.564 -2.634 RESID 80 (S): CB 67.503 67.503 64.131 3.372 RESID 80 (S): H 9.464 9.464 9.207 0.257 RESID 81 (K): N 119.240 119.240 121.993 -2.753 RESID 81 (K): HA 4.000 4.000 4.115 -0.115 RESID 81 (K): CA 59.099 59.099 58.907 0.192 RESID 81 (K): CB 31.721 31.721 32.380 -0.659 RESID 81 (K): H 10.052 10.052 8.541 1.511 RESID 82 (K): N 114.688 114.688 115.402 -0.714 RESID 82 (K): HA 4.365 4.365 4.396 -0.031 RESID 82 (K): CA 56.211 56.211 56.191 0.021 RESID 82 (K): CB 36.484 36.484 33.846 2.638 RESID 82 (K): H 7.782 7.782 8.294 -0.512 RESID 83 (K): N 118.992 118.992 119.322 -0.330 RESID 83 (K): HA 4.749 4.749 4.695 0.054 RESID 83 (K): CA 53.590 53.590 54.718 -1.128 RESID 83 (K): CB 39.218 39.218 35.981 3.237 RESID 83 (K): H 7.962 7.962 7.569 0.393 RESID 84 (I): N 118.513 118.513 120.157 -1.644 RESID 84 (I): HA 4.556 4.556 4.519 0.037 RESID 84 (I): CA 60.643 60.643 60.572 0.071 RESID 84 (I): CB 39.946 39.946 38.779 1.167 RESID 84 (I): H 7.927 7.927 8.464 -0.537 RESID 85 (A): N 127.327 127.327 130.274 -2.947 RESID 85 (A): HA 5.048 5.048 5.097 -0.049 RESID 85 (A): CA 49.316 49.316 49.837 -0.521 RESID 85 (A): CB 24.205 24.205 22.884 1.321 RESID 85 (A): H 9.211 9.211 9.303 -0.092 RESID 86 (L): N 122.978 122.978 121.681 1.297 RESID 86 (L): HA 4.554 4.554 4.317 0.237 RESID 86 (L): CA 53.671 53.671 53.603 0.068 RESID 86 (L): CB 44.396 44.396 45.156 -0.760 RESID 86 (L): H 8.312 8.312 9.090 -0.778 RESID 87 (V): N 127.511 127.511 126.004 1.507 RESID 87 (V): HA 4.244 4.244 4.383 -0.139 RESID 87 (V): CA 60.226 60.226 60.630 -0.404 RESID 87 (V): CB 31.609 31.609 32.959 -1.350 RESID 87 (V): H 9.017 9.017 8.981 0.036 RESID 88 (H): N 124.227 124.227 127.612 -3.385 RESID 88 (H): HA 4.687 4.687 4.876 -0.189 RESID 88 (H): CA 54.314 54.314 53.136 1.178 RESID 88 (H): CB 33.245 33.245 32.360 0.885 RESID 88 (H): H 8.104 8.104 8.892 -0.788 RESID 89 (L): N 121.992 121.992 129.043 -7.051 RESID 89 (L): HA 5.050 5.050 5.197 -0.147 RESID 89 (L): CA 52.983 52.983 53.664 -0.681 RESID 89 (L): CB 46.355 46.355 46.301 0.054 RESID 89 (L): H 8.600 8.600 9.440 -0.840 RESID 90 (E): N 121.551 121.551 125.030 -3.479 RESID 90 (E): HA 5.253 5.253 5.768 -0.515 RESID 90 (E): CA 53.422 53.422 54.217 -0.795 RESID 90 (E): CB 33.238 33.238 33.968 -0.730 RESID 90 (E): H 8.816 8.816 9.353 -0.537 RESID 91 (A): N 128.266 128.266 125.685 2.581 RESID 91 (A): HA 5.385 5.385 5.443 -0.058 RESID 91 (A): CA 49.164 49.164 50.292 -1.128 RESID 91 (A): CB 23.227 23.227 23.276 -0.049 RESID 91 (A): H 9.287 9.287 8.601 0.686 RESID 92 (K): N 121.573 121.573 119.526 2.047 RESID 92 (K): HA 4.884 4.884 5.382 -0.498 RESID 92 (K): CA 54.365 54.365 54.207 0.158 RESID 92 (K): CB 36.427 36.427 35.333 1.094 RESID 92 (K): H 9.160 9.160 8.576 0.584 RESID 93 (E): N 127.022 127.022 126.220 0.802 RESID 93 (E): HA 4.145 4.145 4.508 -0.363 RESID 93 (E): CA 56.227 56.227 55.745 0.483 RESID 93 (E): CB 30.986 30.986 30.786 0.200 RESID 93 (E): H 8.525 8.525 9.417 -0.892 RESID 94 (S): N 120.676 120.676 121.757 -1.081 RESID 94 (S): HA 4.416 4.416 4.362 0.054 RESID 94 (S): CA 57.241 57.241 58.977 -1.736 RESID 94 (S): CB 63.634 63.634 63.855 -0.221 RESID 94 (S): H 8.877 8.877 8.663 0.214 RESID 95 (K): HA 4.212 4.212 4.036 0.176 RESID 95 (K): CA 56.036 56.036 58.476 -2.440 RESID 95 (K): CB 33.113 33.113 32.062 1.051 RESID 96 (Q): N 118.641 118.641 116.727 1.914 RESID 96 (Q): HA 4.140 4.140 4.207 -0.067 RESID 96 (Q): CA 56.338 56.338 55.845 0.493 RESID 96 (Q): CB 28.958 28.958 29.164 -0.206 RESID 96 (Q): H 8.335 8.335 7.910 0.425 RESID 97 (N): N 116.545 116.545 117.765 -1.220 RESID 97 (N): HA 4.511 4.511 4.531 -0.020 RESID 97 (N): CA 53.163 53.163 53.352 -0.189 RESID 97 (N): CB 38.370 38.370 39.102 -0.733 RESID 97 (N): H 8.199 8.199 7.910 0.288 RESID 98 (Y): N 119.134 119.134 123.218 -4.084 RESID 98 (Y): HA 4.482 4.482 4.280 0.202 RESID 98 (Y): CA 57.458 57.458 59.960 -2.502 RESID 98 (Y): CB 38.539 38.539 38.702 -0.162 RESID 98 (Y): H 7.918 7.918 8.576 -0.658 RESID 99 (Q): N 119.975 119.975 116.501 3.474 RESID 99 (Q): HA 4.440 4.440 4.693 -0.253 RESID 99 (Q): CA 53.092 53.092 52.678 0.414 RESID 99 (Q): CB 27.891 27.891 29.842 -1.951 RESID 99 (Q): H 7.992 7.992 8.649 -0.657 RESID 100 (P): HA 4.294 4.294 4.328 -0.034 RESID 100 (P): CA 62.415 62.415 61.913 0.502 RESID 100 (P): CB 32.538 32.538 32.139 0.399 RESID 101 (D): N 120.964 120.964 121.115 -0.151 RESID 101 (D): HA 4.654 4.654 4.495 0.159 RESID 101 (D): CA 52.845 52.845 52.708 0.137 RESID 101 (D): CB 42.316 42.316 41.557 0.759 RESID 101 (D): H 8.225 8.225 8.632 -0.407 RESID 102 (F): N 122.913 122.913 125.465 -2.552 RESID 102 (F): HA 4.642 4.642 4.422 0.220 RESID 102 (F): CA 57.341 57.341 58.805 -1.464 RESID 102 (F): CB 38.576 38.576 37.488 1.088 RESID 102 (F): H 9.014 9.014 8.393 0.621 RESID 103 (I): N 117.131 117.131 123.811 -6.680 RESID 103 (I): HA 4.464 4.464 3.760 0.704 RESID 103 (I): CA 60.346 60.346 63.781 -3.435 RESID 103 (I): CB 39.243 39.243 38.441 0.802 RESID 103 (I): H 8.765 8.765 7.965 0.800 RESID 104 (N): N 117.264 117.264 116.351 0.913 RESID 104 (N): HA 4.913 4.913 5.011 -0.098 RESID 104 (N): CA 52.710 52.710 53.096 -0.387 RESID 104 (N): CB 41.361 41.361 41.836 -0.475 RESID 104 (N): H 7.441 7.441 8.079 -0.638 RESID 105 (M): N 125.685 125.685 125.956 -0.271 RESID 105 (M): HA 5.484 5.484 5.522 -0.038 RESID 105 (M): CA 56.071 56.071 54.199 1.872 RESID 105 (M): CB 34.514 34.514 35.493 -0.979 RESID 105 (M): H 9.244 9.244 8.465 0.779 RESID 106 (Y): N 125.856 125.856 120.891 4.965 RESID 106 (Y): HA 5.438 5.438 5.445 -0.007 RESID 106 (Y): CA 54.552 54.552 55.233 -0.681 RESID 106 (Y): CB 40.104 40.104 40.732 -0.628 RESID 106 (Y): H 8.893 8.893 8.926 -0.033 RESID 107 (V): N 117.033 117.033 120.017 -2.984 RESID 107 (V): HA 4.957 4.957 4.691 0.266 RESID 107 (V): CA 60.008 60.008 60.962 -0.954 RESID 107 (V): CB 35.319 35.319 34.853 0.466 RESID 107 (V): H 9.041 9.041 9.295 -0.254 RESID 108 (D): N 129.995 129.995 128.632 1.363 RESID 108 (D): HA 5.240 5.240 5.013 0.227 RESID 108 (D): CA 52.975 52.975 52.229 0.746 RESID 108 (D): CB 42.245 42.245 42.941 -0.696 RESID 108 (D): H 9.382 9.382 9.265 0.117 RESID 109 (V): N 129.641 129.641 125.990 3.651 RESID 109 (V): HA 4.464 4.464 4.528 -0.064 RESID 109 (V): CA 58.694 58.694 58.259 0.435 RESID 109 (V): CB 33.061 33.061 33.433 -0.372 RESID 109 (V): H 9.181 9.181 8.287 0.894 RESID 110 (P): HA 4.288 4.288 4.340 -0.052 RESID 110 (P): CA 64.107 64.107 64.516 -0.409 RESID 110 (P): CB 31.557 31.557 31.951 -0.394 RESID 111 (G): N 112.873 112.873 110.982 1.891 RESID 111 (G): CA 44.872 44.872 45.258 -0.386 RESID 111 (G): H 8.839 8.839 8.761 0.078 RESID 112 (E): N 118.157 118.157 119.780 -1.623 RESID 112 (E): HA 4.858 4.858 4.654 0.204 RESID 112 (E): CA 52.732 52.732 54.441 -1.710 RESID 112 (E): CB 31.513 31.513 32.107 -0.594 RESID 112 (E): H 8.136 8.136 7.921 0.215 RESID 113 (K): N 121.944 121.944 121.507 0.437 RESID 113 (K): HA 4.208 4.208 4.364 -0.156 RESID 113 (K): CA 55.810 55.810 55.803 0.007 RESID 113 (K): CB 32.157 32.157 33.096 -0.939 RESID 113 (K): H 8.847 8.847 8.534 0.313 RESID 114 (R): N 126.520 126.520 122.807 3.713 RESID 114 (R): HA 4.064 4.064 4.357 -0.293 RESID 114 (R): CA 57.914 57.914 56.499 1.415 RESID 114 (R): CB 30.627 30.627 29.933 0.694 RESID 114 (R): H 8.539 8.539 8.432 0.107 RESID 115 (Y): N 128.478 128.478 127.960 0.518 RESID 115 (Y): HA 4.671 4.671 4.680 -0.009 RESID 115 (Y): CA 56.519 56.519 56.623 -0.104 RESID 115 (Y): CB 40.193 40.193 40.605 -0.412 RESID 115 (Y): H 8.333 8.333 9.308 -0.975 RESID 116 (Y): N 127.101 127.101 128.387 -1.286 RESID 116 (Y): HA 4.553 4.553 4.768 -0.215 RESID 116 (Y): CA 58.502 58.502 57.920 0.581 RESID 116 (Y): CB 38.842 38.842 37.124 1.718 RESID 116 (Y): H 8.740 8.740 8.929 -0.189 RESID 117 (L): N 125.574 125.574 127.221 -1.647 RESID 117 (L): HA 4.394 4.394 4.384 0.010 RESID 117 (L): CA 57.384 57.384 57.099 0.285 RESID 117 (L): CB 43.272 43.272 42.763 0.509 RESID 117 (L): H 8.427 8.427 8.550 -0.123 RESID 118 (I): N 118.478 118.478 118.130 0.348 RESID 118 (I): HA 4.199 4.199 4.251 -0.052 RESID 118 (I): CA 60.074 60.074 60.196 -0.122 RESID 118 (I): CB 40.895 40.895 39.931 0.964 RESID 118 (I): H 7.983 7.983 8.132 -0.149 RESID 119 (K): N 127.589 127.589 128.517 -0.928 RESID 119 (K): HA 4.778 4.778 4.599 0.179 RESID 119 (K): CA 53.232 53.232 53.271 -0.039 RESID 119 (K): CB 32.581 32.581 31.274 1.307 RESID 119 (K): H 8.550 8.550 8.584 -0.034 RESID 120 (P): HA 4.534 4.534 5.017 -0.483 RESID 120 (P): CA 62.395 62.395 61.948 0.447 RESID 120 (P): CB 32.059 32.059 32.641 -0.582 RESID 121 (K): N 122.191 122.191 121.341 0.850 RESID 121 (K): HA 4.136 4.136 4.106 0.030 RESID 121 (K): CA 55.840 55.840 55.328 0.512 RESID 121 (K): CB 33.162 33.162 29.143 4.019 RESID 121 (K): H 8.406 8.406 8.590 -0.184 RESID 122 (L): N 122.972 122.972 120.024 2.948 RESID 122 (L): HA 4.219 4.219 3.965 0.254 RESID 122 (L): CA 54.494 54.494 56.672 -2.178 RESID 122 (L): CB 41.990 41.990 42.006 -0.016 RESID 122 (L): H 8.158 8.158 8.588 -0.430 RESID 123 (H): N 121.608 121.608 110.510 11.098 RESID 123 (H): HA 4.776 4.776 4.909 -0.133 RESID 123 (H): CA 53.651 53.651 53.272 0.379 RESID 123 (H): CB 30.145 30.145 29.067 1.078 RESID 123 (H): H 8.172 8.172 7.254 0.918 RESID 124 (P): HA 4.085 4.085 4.248 -0.163 RESID 124 (P): CA 62.119 62.119 64.645 -2.526 RESID 124 (P): CB 33.900 33.900 32.317 1.583 RESID 125 (V): N 120.758 120.758 114.584 6.174 RESID 125 (V): HA 4.085 4.085 4.238 -0.153 RESID 125 (V): CA 61.791 61.791 62.607 -0.816 RESID 125 (V): CB 32.635 32.635 32.397 0.238 RESID 125 (V): H 8.361 8.361 7.483 0.878 RESID 126 (S): N 119.450 119.450 116.377 3.073 RESID 126 (S): HA 4.417 4.417 4.301 0.116 RESID 126 (S): CA 57.522 57.522 60.469 -2.947 RESID 126 (S): CB 63.634 63.634 63.524 0.110 RESID 126 (S): H 8.323 8.323 8.416 -0.093 N HA C CA CB H RESID 3 (M): -0.286 -0.025 ----- -0.866 0.056 0.213 RESID 4 (G): -1.731 ----- ----- -0.720 ----- -0.443 RESID 5 (S): ----- 0.066 ----- 0.293 1.642 ----- RESID 6 (G): ----- ----- ----- -1.649 ----- ----- RESID 7 (D): 2.286 -0.310 ----- -0.367 0.629 0.422 RESID 8 (T): -0.426 -0.221 ----- -0.892 -0.376 -0.023 RESID 9 (Q): -1.030 -0.109 ----- -0.745 -0.458 -1.127 RESID 10 (L): 0.560 -0.201 ----- -0.020 0.235 -0.295 RESID 11 (F): -3.341 -0.208 ----- -1.097 -0.122 -1.352 RESID 12 (N): -1.102 -0.200 ----- -0.998 -0.706 -0.270 RESID 13 (R): -1.035 -0.077 ----- -0.944 1.522 -0.738 RESID 14 (A): -0.943 -0.070 ----- -0.201 0.924 -0.625 RESID 15 (V): 0.225 -0.347 ----- 0.225 -0.222 0.166 RESID 16 (S): -2.516 0.093 ----- -0.650 -0.404 -0.695 RESID 17 (M): -3.007 -0.156 ----- -0.657 0.568 -1.192 RESID 18 (V): 3.955 -0.442 ----- 0.771 0.062 -0.582 RESID 19 (E): -6.381 -0.385 ----- -1.030 0.032 -0.155 RESID 20 (K): 0.404 -0.186 ----- 1.021 0.567 -0.627 RESID 21 (N): -0.284 -0.045 ----- 1.414 0.816 -0.253 RESID 22 (K): 0.128 -0.163 ----- -0.572 0.741 0.157 RESID 23 (D): 0.483 -0.089 ----- -0.538 -0.995 -0.118 RESID 24 (I): 1.395 -0.121 ----- -2.067 -2.291 1.039 RESID 25 (R): -1.923 -0.038 ----- -0.017 0.310 -0.724 RESID 26 (S): -3.243 0.211 ----- -1.223 -0.730 -0.661 RESID 27 (L): 3.786 -0.012 ----- 0.013 0.560 0.305 RESID 28 (L): 1.168 -0.464 ----- -0.742 0.701 -0.338 RESID 29 (Q): 1.988 -0.125 ----- -1.056 -0.029 -0.294 RESID 30 (C): -3.522 -0.211 ----- 0.939 2.430 -0.943 RESID 31 (D): 2.055 0.120 ----- -3.960 -2.368 1.423 RESID 32 (D): 6.320 0.596 ----- -3.266 2.062 -0.533 RESID 33 (G): 4.503 ----- ----- -1.060 ----- 0.257 RESID 34 (I): ----- 0.018 ----- 0.357 -0.500 ----- RESID 35 (T): -3.988 -0.058 ----- -0.273 -0.358 -0.141 RESID 36 (G): -0.779 ----- ----- -0.658 ----- 0.084 RESID 37 (K): -2.773 -0.229 ----- -1.021 -0.048 -0.160 RESID 38 (E): 0.958 -0.551 ----- 1.559 -1.511 -0.831 RESID 39 (R): 8.364 -0.271 ----- 0.406 -0.286 0.447 RESID 40 (L): 2.225 0.109 ----- -1.080 -0.484 0.198 RESID 41 (K): -2.210 -0.074 ----- -0.001 -1.348 -0.376 RESID 42 (A): -0.929 0.173 ----- -0.511 0.227 0.017 RESID 43 (Y): -1.748 -0.024 ----- 0.151 -1.668 -0.926 RESID 44 (G): -0.533 ----- ----- -0.013 ----- -0.129 RESID 45 (E): -3.533 0.156 ----- -1.846 1.064 0.083 RESID 46 (L): -3.827 0.047 ----- -3.215 -0.310 0.022 RESID 47 (I): 6.310 0.570 ----- -4.071 0.595 -0.157 RESID 48 (T): 7.390 -0.072 ----- -2.282 -0.871 0.384 RESID 49 (N): 0.899 -0.217 ----- -0.247 -0.455 0.302 RESID 50 (D): 0.216 0.049 ----- -2.551 0.614 0.270 RESID 51 (K): -0.245 -0.194 ----- -1.244 -0.155 0.466 RESID 52 (W): 1.832 -0.205 ----- -0.383 -2.446 -0.180 RESID 53 (T): 4.543 -0.252 ----- 0.770 0.478 -0.233 RESID 54 (R): 1.868 0.130 ----- -3.067 0.558 -0.055 RESID 55 (N): 3.175 0.049 ----- -0.532 -1.146 -0.415 RESID 56 (R): 1.443 -0.213 ----- 0.333 -0.314 -0.117 RESID 57 (P): ----- -0.190 ----- 1.072 -0.854 ----- RESID 58 (I): 2.117 0.161 ----- -1.578 1.802 -0.201 RESID 59 (V): 7.478 -0.032 ----- 0.587 -0.349 0.028 RESID 60 (S): 2.784 -0.028 ----- -0.508 0.979 0.151 RESID 61 (T): -1.703 0.373 ----- -0.639 1.341 0.342 RESID 62 (K): -3.616 1.149 ----- -1.876 3.022 0.576 RESID 63 (K): -3.267 0.024 ----- -0.276 0.575 0.464 RESID 64 (L): -1.410 0.008 ----- 0.243 1.321 0.010 RESID 65 (D): -4.273 -0.335 ----- -0.969 -2.426 0.162 RESID 66 (K): -1.260 0.003 ----- -0.478 -0.398 -0.344 RESID 67 (E): 0.133 0.156 ----- -1.141 0.252 -0.135 RESID 68 (G): 0.474 ----- ----- -0.155 ----- -0.138 RESID 69 (R): 4.097 -0.508 ----- 0.297 -3.392 1.132 RESID 70 (T): 1.257 -0.552 ----- 1.520 -0.135 -0.032 RESID 71 (H): 0.083 0.321 ----- -1.558 0.040 -0.330 RESID 72 (H): -5.428 0.419 ----- -0.848 3.348 -0.261 RESID 73 (Y): -4.111 0.452 ----- -1.591 1.015 0.345 RESID 74 (M): -1.059 -0.792 ----- 0.589 0.680 0.152 RESID 75 (R): 0.199 0.146 ----- -1.632 0.957 -0.125 RESID 76 (F): -0.072 -0.335 ----- -0.430 -2.385 -0.484 RESID 77 (H): -1.337 0.017 ----- -1.413 -1.576 -0.169 RESID 78 (V): -8.611 -0.048 ----- 0.494 -1.334 -1.616 RESID 79 (E): -1.724 0.681 ----- -1.152 2.494 0.089 RESID 80 (S): 3.891 0.239 ----- -2.634 3.372 0.257 RESID 81 (K): -2.753 -0.115 ----- 0.192 -0.659 1.511 RESID 82 (K): -0.714 -0.031 ----- 0.021 2.638 -0.512 RESID 83 (K): -0.330 0.054 ----- -1.128 3.237 0.393 RESID 84 (I): -1.644 0.037 ----- 0.071 1.167 -0.537 RESID 85 (A): -2.947 -0.049 ----- -0.521 1.321 -0.092 RESID 86 (L): 1.297 0.237 ----- 0.068 -0.760 -0.778 RESID 87 (V): 1.507 -0.139 ----- -0.404 -1.350 0.036 RESID 88 (H): -3.385 -0.189 ----- 1.178 0.885 -0.788 RESID 89 (L): -7.051 -0.147 ----- -0.681 0.054 -0.840 RESID 90 (E): -3.479 -0.515 ----- -0.795 -0.730 -0.537 RESID 91 (A): 2.581 -0.058 ----- -1.128 -0.049 0.686 RESID 92 (K): 2.047 -0.498 ----- 0.158 1.094 0.584 RESID 93 (E): 0.802 -0.363 ----- 0.483 0.200 -0.892 RESID 94 (S): -1.081 0.054 ----- -1.736 -0.221 0.214 RESID 95 (K): ----- 0.176 ----- -2.440 1.051 ----- RESID 96 (Q): 1.914 -0.067 ----- 0.493 -0.206 0.425 RESID 97 (N): -1.220 -0.020 ----- -0.189 -0.733 0.288 RESID 98 (Y): -4.084 0.202 ----- -2.502 -0.162 -0.658 RESID 99 (Q): 3.474 -0.253 ----- 0.414 -1.951 -0.657 RESID 100 (P): ----- -0.034 ----- 0.502 0.399 ----- RESID 101 (D): -0.151 0.159 ----- 0.137 0.759 -0.407 RESID 102 (F): -2.552 0.220 ----- -1.464 1.088 0.621 RESID 103 (I): -6.680 0.704 ----- -3.435 0.802 0.800 RESID 104 (N): 0.913 -0.098 ----- -0.387 -0.475 -0.638 RESID 105 (M): -0.271 -0.038 ----- 1.872 -0.979 0.779 RESID 106 (Y): 4.965 -0.007 ----- -0.681 -0.628 -0.033 RESID 107 (V): -2.984 0.266 ----- -0.954 0.466 -0.254 RESID 108 (D): 1.363 0.227 ----- 0.746 -0.696 0.117 RESID 109 (V): 3.651 -0.064 ----- 0.435 -0.372 0.894 RESID 110 (P): ----- -0.052 ----- -0.409 -0.394 ----- RESID 111 (G): 1.891 ----- ----- -0.386 ----- 0.078 RESID 112 (E): -1.623 0.204 ----- -1.710 -0.594 0.215 RESID 113 (K): 0.437 -0.156 ----- 0.007 -0.939 0.313 RESID 114 (R): 3.713 -0.293 ----- 1.415 0.694 0.107 RESID 115 (Y): 0.518 -0.009 ----- -0.104 -0.412 -0.975 RESID 116 (Y): -1.286 -0.215 ----- 0.581 1.718 -0.189 RESID 117 (L): -1.647 0.010 ----- 0.285 0.509 -0.123 RESID 118 (I): 0.348 -0.052 ----- -0.122 0.964 -0.149 RESID 119 (K): -0.928 0.179 ----- -0.039 1.307 -0.034 RESID 120 (P): ----- -0.483 ----- 0.447 -0.582 ----- RESID 121 (K): 0.850 0.030 ----- 0.512 4.019 -0.184 RESID 122 (L): 2.948 0.254 ----- -2.178 -0.016 -0.430 RESID 123 (H): 11.098 -0.133 ----- 0.379 1.078 0.918 RESID 124 (P): ----- -0.163 ----- -2.526 1.583 ----- RESID 125 (V): 6.174 -0.153 ----- -0.816 0.238 0.878 RESID 126 (S): 3.073 0.116 ----- -2.947 0.110 -0.093 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 116 Average Difference: -0.052 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 132 Average Difference: 0.008 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 125 Average Difference: 0.590 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 118 Average Difference: -0.179 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 116 Average Difference: 0.086 +/- 0.550 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.763 -1.948 RESID 2 (A): HA 4.293 4.293 4.466 -0.173 RESID 2 (A): CA 52.085 52.085 52.205 -0.119 RESID 2 (A): CB 19.067 19.067 18.912 0.155 RESID 2 (A): H 8.102 8.102 8.363 -0.261 RESID 3 (M): N 119.897 119.897 123.512 -3.615 RESID 3 (M): HA 4.401 4.401 4.255 0.146 RESID 3 (M): CA 55.339 55.339 54.345 0.994 RESID 3 (M): CB 32.938 32.938 29.631 3.307 RESID 3 (M): H 8.501 8.501 8.370 0.131 RESID 4 (G): N 110.174 110.174 112.711 -2.537 RESID 4 (G): CA 44.706 44.706 44.973 -0.267 RESID 4 (G): H 8.498 8.498 8.572 -0.074 RESID 5 (S): HA 4.368 4.368 4.593 -0.225 RESID 5 (S): CA 58.467 58.467 58.249 0.218 RESID 5 (S): CB 63.530 63.530 64.178 -0.648 RESID 6 (G): CA 45.983 45.983 47.836 -1.853 RESID 7 (D): N 122.649 122.649 120.217 2.432 RESID 7 (D): HA 4.375 4.375 4.481 -0.106 RESID 7 (D): CA 56.523 56.523 57.304 -0.781 RESID 7 (D): CB 40.235 40.235 39.014 1.221 RESID 7 (D): H 8.457 8.457 8.628 -0.171 RESID 8 (T): N 116.751 116.751 117.013 -0.262 RESID 8 (T): HA 3.853 3.853 4.007 -0.154 RESID 8 (T): CA 66.104 66.104 66.713 -0.609 RESID 8 (T): CB 68.047 68.047 68.265 -0.218 RESID 8 (T): H 8.128 8.128 8.041 0.087 RESID 9 (Q): N 120.186 120.186 121.496 -1.310 RESID 9 (Q): HA 4.038 4.038 4.146 -0.108 RESID 9 (Q): CA 58.699 58.699 59.349 -0.650 RESID 9 (Q): CB 28.100 28.100 28.576 -0.476 RESID 9 (Q): H 7.831 7.831 8.911 -1.080 RESID 10 (L): N 120.735 120.735 120.443 0.292 RESID 10 (L): HA 3.917 3.917 4.245 -0.328 RESID 10 (L): CA 58.126 58.126 58.606 -0.480 RESID 10 (L): CB 41.935 41.935 41.635 0.300 RESID 10 (L): H 7.670 7.670 8.979 -1.309 RESID 11 (F): N 117.802 117.802 121.150 -3.348 RESID 11 (F): HA 3.821 3.821 3.846 -0.025 RESID 11 (F): CA 60.224 60.224 62.098 -1.874 RESID 11 (F): CB 38.798 38.798 38.929 -0.131 RESID 11 (F): H 7.939 7.939 9.354 -1.415 RESID 12 (N): N 117.152 117.152 118.295 -1.143 RESID 12 (N): HA 3.868 3.868 4.210 -0.342 RESID 12 (N): CA 55.410 55.410 56.512 -1.102 RESID 12 (N): CB 37.188 37.188 37.848 -0.660 RESID 12 (N): H 8.562 8.562 8.911 -0.349 RESID 13 (R): N 119.825 119.825 120.832 -1.007 RESID 13 (R): HA 3.914 3.914 3.954 -0.040 RESID 13 (R): CA 58.623 58.623 59.561 -0.938 RESID 13 (R): CB 31.719 31.719 30.149 1.570 RESID 13 (R): H 8.006 8.006 8.673 -0.667 RESID 14 (A): N 122.749 122.749 123.306 -0.557 RESID 14 (A): HA 3.938 3.938 3.978 -0.040 RESID 14 (A): CA 54.976 54.976 55.209 -0.233 RESID 14 (A): CB 19.446 19.446 18.560 0.886 RESID 14 (A): H 8.163 8.163 8.717 -0.554 RESID 15 (V): N 118.460 118.460 118.653 -0.193 RESID 15 (V): HA 3.219 3.219 3.518 -0.299 RESID 15 (V): CA 66.611 66.611 66.279 0.332 RESID 15 (V): CB 30.889 30.889 30.990 -0.101 RESID 15 (V): H 8.718 8.718 8.527 0.191 RESID 16 (S): N 113.102 113.102 115.643 -2.541 RESID 16 (S): HA 4.144 4.144 4.072 0.072 RESID 16 (S): CA 60.888 60.888 61.829 -0.941 RESID 16 (S): CB 62.503 62.503 62.985 -0.482 RESID 16 (S): H 7.243 7.243 8.130 -0.887 RESID 17 (M): N 117.447 117.447 120.220 -2.773 RESID 17 (M): HA 3.875 3.875 4.070 -0.195 RESID 17 (M): CA 58.575 58.575 58.953 -0.378 RESID 17 (M): CB 33.489 33.489 32.972 0.517 RESID 17 (M): H 7.232 7.232 8.315 -1.083 RESID 18 (V): N 117.842 117.842 114.594 3.248 RESID 18 (V): HA 3.357 3.357 3.940 -0.583 RESID 18 (V): CA 66.065 66.065 65.256 0.809 RESID 18 (V): CB 31.686 31.686 31.424 0.262 RESID 18 (V): H 7.678 7.678 8.334 -0.656 RESID 19 (E): N 113.150 113.150 119.801 -6.651 RESID 19 (E): HA 3.618 3.618 3.955 -0.337 RESID 19 (E): CA 58.198 58.198 59.614 -1.416 RESID 19 (E): CB 29.786 29.786 29.550 0.236 RESID 19 (E): H 8.378 8.378 8.437 -0.059 RESID 20 (K): N 114.076 114.076 113.537 0.539 RESID 20 (K): HA 4.243 4.243 4.369 -0.126 RESID 20 (K): CA 55.725 55.725 54.621 1.104 RESID 20 (K): CB 33.032 33.032 32.496 0.536 RESID 20 (K): H 7.072 7.072 7.454 -0.382 RESID 21 (N): N 121.025 121.025 121.447 -0.422 RESID 21 (N): HA 4.555 4.555 4.524 0.031 RESID 21 (N): CA 53.766 53.766 53.163 0.603 RESID 21 (N): CB 39.835 39.835 39.102 0.733 RESID 21 (N): H 7.230 7.230 7.711 -0.481 RESID 22 (K): N 128.112 128.112 127.650 0.462 RESID 22 (K): HA 3.698 3.698 3.862 -0.164 RESID 22 (K): CA 59.519 59.519 59.964 -0.445 RESID 22 (K): CB 32.140 32.140 31.479 0.661 RESID 22 (K): H 8.846 8.846 8.761 0.085 RESID 23 (D): N 120.250 120.250 120.060 0.190 RESID 23 (D): HA 4.297 4.297 4.385 -0.088 RESID 23 (D): CA 56.787 56.787 56.677 0.110 RESID 23 (D): CB 39.444 39.444 40.127 -0.683 RESID 23 (D): H 7.731 7.731 7.713 0.018 RESID 24 (I): N 121.988 121.988 120.958 1.030 RESID 24 (I): HA 3.219 3.219 3.406 -0.187 RESID 24 (I): CA 63.375 63.375 65.584 -2.209 RESID 24 (I): CB 35.424 35.424 37.731 -2.307 RESID 24 (I): H 8.431 8.431 7.723 0.708 RESID 25 (R): N 118.181 118.181 120.260 -2.079 RESID 25 (R): HA 3.810 3.810 3.907 -0.097 RESID 25 (R): CA 60.546 60.546 60.415 0.131 RESID 25 (R): CB 30.205 30.205 29.929 0.276 RESID 25 (R): H 8.206 8.206 8.855 -0.649 RESID 26 (S): N 112.549 112.549 115.768 -3.219 RESID 26 (S): HA 4.373 4.373 4.145 0.228 RESID 26 (S): CA 61.040 61.040 62.265 -1.225 RESID 26 (S): CB 62.096 62.096 62.917 -0.821 RESID 26 (S): H 7.518 7.518 8.023 -0.505 RESID 27 (L): N 125.275 125.275 121.698 3.577 RESID 27 (L): HA 4.013 4.013 4.032 -0.019 RESID 27 (L): CA 57.652 57.652 57.710 -0.058 RESID 27 (L): CB 42.548 42.548 41.944 0.604 RESID 27 (L): H 8.050 8.050 7.913 0.137 RESID 28 (L): N 114.725 114.725 113.773 0.952 RESID 28 (L): HA 3.863 3.863 4.180 -0.317 RESID 28 (L): CA 54.299 54.299 55.566 -1.268 RESID 28 (L): CB 42.874 42.874 42.169 0.705 RESID 28 (L): H 8.010 8.010 8.426 -0.416 RESID 29 (Q): N 116.444 116.444 113.451 2.993 RESID 29 (Q): HA 3.854 3.854 3.957 -0.103 RESID 29 (Q): CA 55.652 55.652 56.618 -0.966 RESID 29 (Q): CB 25.300 25.300 25.252 0.048 RESID 29 (Q): H 7.972 7.972 8.207 -0.235 RESID 30 (C): N 116.363 116.363 120.672 -4.309 RESID 30 (C): HA 4.133 4.133 4.182 -0.049 RESID 30 (C): CA 61.559 61.559 59.926 1.633 RESID 30 (C): CB 27.701 27.701 25.686 2.015 RESID 30 (C): H 7.847 7.847 8.952 -1.105 RESID 31 (D): N 125.091 125.091 126.029 -0.938 RESID 31 (D): HA 4.598 4.598 4.730 -0.132 RESID 31 (D): CA 52.428 52.428 53.164 -0.736 RESID 31 (D): CB 39.156 39.156 39.802 -0.646 RESID 31 (D): H 9.918 9.918 8.981 0.937 RESID 32 (D): N 124.593 124.593 121.471 3.122 RESID 32 (D): HA 5.131 5.131 4.241 0.890 RESID 32 (D): CA 52.190 52.190 56.586 -4.396 RESID 32 (D): CB 41.542 41.542 40.933 0.609 RESID 32 (D): H 7.532 7.532 7.747 -0.214 RESID 33 (G): N 109.888 109.888 113.201 -3.313 RESID 33 (G): CA 44.840 44.840 45.164 -0.324 RESID 33 (G): H 7.912 7.912 9.117 -1.205 RESID 34 (I): HA 3.978 3.978 3.975 0.003 RESID 34 (I): CA 63.210 63.210 63.395 -0.185 RESID 34 (I): CB 38.027 38.027 38.928 -0.902 RESID 35 (T): N 109.823 109.823 112.978 -3.155 RESID 35 (T): HA 4.291 4.291 4.434 -0.143 RESID 35 (T): CA 61.511 61.511 60.956 0.555 RESID 35 (T): CB 68.374 68.374 67.736 0.638 RESID 35 (T): H 7.995 7.995 7.967 0.028 RESID 36 (G): N 109.916 109.916 110.942 -1.026 RESID 36 (G): CA 44.282 44.282 44.765 -0.483 RESID 36 (G): H 7.564 7.564 7.535 0.029 RESID 37 (K): N 119.833 119.833 122.093 -2.260 RESID 37 (K): HA 4.442 4.442 4.721 -0.279 RESID 37 (K): CA 54.520 54.520 55.759 -1.239 RESID 37 (K): CB 33.208 33.208 33.206 0.002 RESID 37 (K): H 8.236 8.236 8.384 -0.148 RESID 38 (E): N 125.697 125.697 126.117 -0.420 RESID 38 (E): HA 3.907 3.907 4.396 -0.489 RESID 38 (E): CA 56.731 56.731 55.770 0.961 RESID 38 (E): CB 29.779 29.779 31.250 -1.471 RESID 38 (E): H 8.175 8.175 8.521 -0.346 RESID 39 (R): N 128.738 128.738 124.485 4.253 RESID 39 (R): HA 4.260 4.260 4.384 -0.124 RESID 39 (R): CA 55.343 55.343 54.757 0.586 RESID 39 (R): CB 29.529 29.529 30.291 -0.762 RESID 39 (R): H 8.920 8.920 8.654 0.266 RESID 40 (L): N 127.659 127.659 125.334 2.325 RESID 40 (L): HA 4.488 4.488 4.670 -0.182 RESID 40 (L): CA 53.848 53.848 54.947 -1.099 RESID 40 (L): CB 42.333 42.333 42.413 -0.080 RESID 40 (L): H 8.670 8.670 8.437 0.233 RESID 41 (K): N 121.136 121.136 123.685 -2.549 RESID 41 (K): HA 4.647 4.647 4.754 -0.107 RESID 41 (K): CA 55.062 55.062 55.002 0.060 RESID 41 (K): CB 35.064 35.064 36.130 -1.066 RESID 41 (K): H 8.273 8.273 8.190 0.083 RESID 42 (A): N 123.758 123.758 123.690 0.068 RESID 42 (A): HA 5.605 5.605 5.390 0.215 RESID 42 (A): CA 50.529 50.529 51.219 -0.690 RESID 42 (A): CB 22.577 22.577 22.131 0.446 RESID 42 (A): H 8.488 8.488 8.450 0.038 RESID 43 (Y): N 116.716 116.716 118.326 -1.610 RESID 43 (Y): HA 4.758 4.758 5.019 -0.261 RESID 43 (Y): CA 55.975 55.975 56.169 -0.194 RESID 43 (Y): CB 38.409 38.409 40.347 -1.938 RESID 43 (Y): H 8.123 8.123 9.260 -1.137 RESID 44 (G): N 106.591 106.591 106.688 -0.097 RESID 44 (G): CA 45.172 45.172 44.173 0.999 RESID 44 (G): H 8.663 8.663 8.542 0.121 RESID 45 (E): N 118.850 118.850 122.229 -3.379 RESID 45 (E): HA 4.310 4.310 3.493 0.817 RESID 45 (E): CA 56.286 56.286 57.652 -1.366 RESID 45 (E): CB 31.304 31.304 28.519 2.785 RESID 45 (E): H 8.287 8.287 7.885 0.402 RESID 46 (L): N 124.692 124.692 126.330 -1.638 RESID 46 (L): HA 4.361 4.361 4.019 0.342 RESID 46 (L): CA 54.967 54.967 57.922 -2.955 RESID 46 (L): CB 41.980 41.980 40.789 1.191 RESID 46 (L): H 9.010 9.010 9.021 -0.011 RESID 47 (I): N 123.302 123.302 116.377 6.925 RESID 47 (I): HA 4.272 4.272 3.524 0.748 RESID 47 (I): CA 60.399 60.399 64.139 -3.740 RESID 47 (I): CB 38.676 38.676 36.826 1.850 RESID 47 (I): H 8.407 8.407 8.268 0.139 RESID 48 (T): N 117.749 117.749 114.968 2.781 RESID 48 (T): HA 4.330 4.330 3.943 0.387 RESID 48 (T): CA 61.234 61.234 65.063 -3.829 RESID 48 (T): CB 69.327 69.327 68.433 0.894 RESID 48 (T): H 8.183 8.183 7.664 0.519 RESID 49 (N): N 120.102 120.102 120.699 -0.597 RESID 49 (N): HA 4.585 4.585 4.586 -0.001 RESID 49 (N): CA 53.193 53.193 55.069 -1.876 RESID 49 (N): CB 38.261 38.261 38.369 -0.108 RESID 49 (N): H 8.418 8.418 8.187 0.231 RESID 50 (D): N 119.783 119.783 121.544 -1.761 RESID 50 (D): HA 4.454 4.454 4.296 0.158 RESID 50 (D): CA 53.950 53.950 56.588 -2.638 RESID 50 (D): CB 41.231 41.231 41.025 0.206 RESID 50 (D): H 8.096 8.096 8.660 -0.564 RESID 51 (K): N 120.547 120.547 118.746 1.801 RESID 51 (K): HA 4.017 4.017 3.964 0.053 RESID 51 (K): CA 56.633 56.633 57.832 -1.199 RESID 51 (K): CB 32.052 32.052 32.026 0.026 RESID 51 (K): H 8.173 8.173 7.839 0.334 RESID 52 (W): N 120.062 120.062 117.316 2.746 RESID 52 (W): HA 4.617 4.617 4.799 -0.182 RESID 52 (W): CA 57.045 57.045 57.911 -0.866 RESID 52 (W): CB 29.251 29.251 30.683 -1.432 RESID 52 (W): H 8.094 8.094 8.244 -0.150 RESID 53 (T): N 115.770 115.770 110.683 5.087 RESID 53 (T): HA 4.262 4.262 4.549 -0.287 RESID 53 (T): CA 61.625 61.625 61.244 0.381 RESID 53 (T): CB 69.153 69.153 69.569 -0.416 RESID 53 (T): H 7.789 7.789 8.072 -0.283 RESID 54 (R): N 122.136 122.136 121.882 0.254 RESID 54 (R): HA 4.133 4.133 4.003 0.130 RESID 54 (R): CA 56.038 56.038 58.770 -2.732 RESID 54 (R): CB 30.441 30.441 29.377 1.064 RESID 54 (R): H 8.191 8.191 8.170 0.021 RESID 55 (N): N 117.842 117.842 116.218 1.624 RESID 55 (N): HA 4.713 4.713 4.630 0.083 RESID 55 (N): CA 52.873 52.873 53.665 -0.792 RESID 55 (N): CB 38.769 38.769 39.250 -0.481 RESID 55 (N): H 8.205 8.205 8.791 -0.587 RESID 56 (R): N 121.615 121.615 120.516 1.099 RESID 56 (R): HA 4.542 4.542 4.780 -0.238 RESID 56 (R): CA 53.765 53.765 53.365 0.400 RESID 56 (R): CB 30.009 30.009 30.345 -0.336 RESID 56 (R): H 8.246 8.246 8.314 -0.068 RESID 57 (P): HA 4.273 4.273 4.585 -0.312 RESID 57 (P): CA 62.424 62.424 61.023 1.401 RESID 57 (P): CB 31.987 31.987 33.010 -1.022 RESID 58 (I): N 122.700 122.700 120.571 2.129 RESID 58 (I): HA 4.089 4.089 3.968 0.121 RESID 58 (I): CA 60.655 60.655 62.280 -1.625 RESID 58 (I): CB 37.111 37.111 35.424 1.687 RESID 58 (I): H 8.098 8.098 8.398 -0.300 RESID 59 (V): N 124.097 124.097 119.948 4.149 RESID 59 (V): HA 4.549 4.549 4.993 -0.444 RESID 59 (V): CA 59.613 59.613 59.199 0.414 RESID 59 (V): CB 34.980 34.980 35.553 -0.573 RESID 59 (V): H 8.167 8.167 8.380 -0.213 RESID 60 (S): N 119.752 119.752 116.654 3.098 RESID 60 (S): HA 5.136 5.136 5.345 -0.209 RESID 60 (S): CA 56.467 56.467 56.294 0.173 RESID 60 (S): CB 64.890 64.890 63.750 1.140 RESID 60 (S): H 8.592 8.592 8.381 0.211 RESID 61 (T): N 117.559 117.559 117.372 0.187 RESID 61 (T): HA 4.576 4.576 4.240 0.336 RESID 61 (T): CA 61.348 61.348 62.480 -1.131 RESID 61 (T): CB 70.276 70.276 69.305 0.971 RESID 61 (T): H 9.214 9.214 8.975 0.239 RESID 62 (K): N 123.743 123.743 127.453 -3.710 RESID 62 (K): HA 5.507 5.507 4.461 1.046 RESID 62 (K): CA 54.843 54.843 56.144 -1.301 RESID 62 (K): CB 35.211 35.211 32.599 2.612 RESID 62 (K): H 8.687 8.687 8.494 0.193 RESID 63 (K): N 121.218 121.218 124.445 -3.227 RESID 63 (K): HA 4.595 4.595 4.586 0.009 RESID 63 (K): CA 54.760 54.760 55.114 -0.354 RESID 63 (K): CB 36.712 36.712 35.868 0.844 RESID 63 (K): H 8.797 8.797 8.550 0.247 RESID 64 (L): N 124.605 124.605 126.317 -1.712 RESID 64 (L): HA 4.920 4.920 5.003 -0.083 RESID 64 (L): CA 53.797 53.797 53.499 0.298 RESID 64 (L): CB 43.553 43.553 42.960 0.593 RESID 64 (L): H 8.604 8.604 8.625 -0.021 RESID 65 (D): N 122.577 122.577 125.868 -3.291 RESID 65 (D): HA 4.664 4.664 5.049 -0.385 RESID 65 (D): CA 51.824 51.824 52.614 -0.790 RESID 65 (D): CB 41.277 41.277 44.122 -2.845 RESID 65 (D): H 8.455 8.455 8.319 0.136 RESID 66 (K): N 117.718 117.718 121.873 -4.155 RESID 66 (K): HA 4.052 4.052 3.910 0.142 RESID 66 (K): CA 58.116 58.116 59.249 -1.133 RESID 66 (K): CB 31.677 31.677 31.553 0.124 RESID 66 (K): H 8.339 8.339 8.761 -0.422 RESID 67 (E): N 118.253 118.253 118.445 -0.192 RESID 67 (E): HA 4.323 4.323 4.159 0.164 RESID 67 (E): CA 56.018 56.018 56.755 -0.737 RESID 67 (E): CB 29.587 29.587 29.269 0.318 RESID 67 (E): H 8.096 8.096 7.801 0.295 RESID 68 (G): N 107.960 107.960 107.468 0.492 RESID 68 (G): CA 45.213 45.213 45.289 -0.076 RESID 68 (G): H 8.168 8.168 8.810 -0.642 RESID 69 (R): N 121.436 121.436 119.954 1.482 RESID 69 (R): HA 4.482 4.482 5.178 -0.696 RESID 69 (R): CA 54.229 54.229 53.182 1.047 RESID 69 (R): CB 30.399 30.399 31.073 -0.674 RESID 69 (R): H 8.590 8.590 7.423 1.167 RESID 70 (T): N 120.709 120.709 121.001 -0.292 RESID 70 (T): HA 4.298 4.298 4.948 -0.650 RESID 70 (T): CA 64.365 64.365 62.559 1.806 RESID 70 (T): CB 68.832 68.832 69.337 -0.505 RESID 70 (T): H 8.822 8.822 8.412 0.410 RESID 71 (H): N 127.496 127.496 126.906 0.590 RESID 71 (H): HA 5.138 5.138 4.841 0.297 RESID 71 (H): CA 53.948 53.948 55.555 -1.607 RESID 71 (H): CB 31.791 31.791 31.728 0.063 RESID 71 (H): H 9.384 9.384 9.701 -0.317 RESID 72 (H): N 121.684 121.684 127.046 -5.362 RESID 72 (H): HA 5.094 5.094 4.805 0.289 RESID 72 (H): CA 54.390 54.390 55.130 -0.740 RESID 72 (H): CB 33.961 33.961 30.503 3.458 RESID 72 (H): H 9.076 9.076 9.410 -0.334 RESID 73 (Y): N 121.287 121.287 125.866 -4.579 RESID 73 (Y): HA 5.305 5.305 4.942 0.363 RESID 73 (Y): CA 56.017 56.017 57.867 -1.850 RESID 73 (Y): CB 39.479 39.479 38.978 0.501 RESID 73 (Y): H 9.305 9.305 8.478 0.827 RESID 74 (M): N 124.078 124.078 125.485 -1.407 RESID 74 (M): HA 4.867 4.867 5.705 -0.838 RESID 74 (M): CA 54.701 54.701 54.194 0.507 RESID 74 (M): CB 38.007 38.007 36.621 1.386 RESID 74 (M): H 8.761 8.761 9.524 -0.763 RESID 75 (R): N 123.962 123.962 125.092 -1.130 RESID 75 (R): HA 5.471 5.471 5.770 -0.299 RESID 75 (R): CA 53.340 53.340 54.155 -0.815 RESID 75 (R): CB 34.441 34.441 32.876 1.565 RESID 75 (R): H 8.427 8.427 8.574 -0.147 RESID 76 (F): N 114.935 114.935 116.755 -1.820 RESID 76 (F): HA 4.621 4.621 4.803 -0.182 RESID 76 (F): CA 55.856 55.856 56.343 -0.487 RESID 76 (F): CB 39.167 39.167 41.377 -2.210 RESID 76 (F): H 8.296 8.296 8.929 -0.633 RESID 77 (H): N 117.830 117.830 118.558 -0.728 RESID 77 (H): HA 5.451 5.451 5.654 -0.203 RESID 77 (H): CA 54.767 54.767 53.570 1.197 RESID 77 (H): CB 31.102 31.102 32.199 -1.097 RESID 77 (H): H 9.190 9.190 9.321 -0.131 RESID 78 (V): N 114.372 114.372 117.168 -2.796 RESID 78 (V): HA 5.110 5.110 5.122 -0.012 RESID 78 (V): CA 59.653 59.653 59.250 0.403 RESID 78 (V): CB 35.073 35.073 35.665 -0.592 RESID 78 (V): H 7.860 7.860 9.330 -1.470 RESID 79 (E): N 126.076 126.076 123.573 2.503 RESID 79 (E): HA 5.400 5.400 5.017 0.383 RESID 79 (E): CA 54.316 54.316 55.289 -0.973 RESID 79 (E): CB 34.060 34.060 32.069 1.991 RESID 79 (E): H 9.213 9.213 9.081 0.132 RESID 80 (S): N 124.627 124.627 123.510 1.117 RESID 80 (S): HA 4.892 4.892 4.555 0.337 RESID 80 (S): CA 54.930 54.930 57.715 -2.785 RESID 80 (S): CB 67.503 67.503 63.693 3.810 RESID 80 (S): H 9.464 9.464 9.376 0.088 RESID 81 (K): N 119.240 119.240 119.634 -0.394 RESID 81 (K): HA 4.000 4.000 4.151 -0.151 RESID 81 (K): CA 59.099 59.099 58.683 0.416 RESID 81 (K): CB 31.721 31.721 32.383 -0.662 RESID 81 (K): H 10.052 10.052 8.372 1.680 RESID 82 (K): N 114.688 114.688 113.375 1.313 RESID 82 (K): HA 4.365 4.365 4.511 -0.146 RESID 82 (K): CA 56.211 56.211 55.022 1.189 RESID 82 (K): CB 36.484 36.484 34.651 1.833 RESID 82 (K): H 7.782 7.782 7.679 0.103 RESID 83 (K): N 118.992 118.992 119.690 -0.698 RESID 83 (K): HA 4.749 4.749 4.582 0.167 RESID 83 (K): CA 53.590 53.590 54.498 -0.908 RESID 83 (K): CB 39.218 39.218 35.830 3.388 RESID 83 (K): H 7.962 7.962 7.888 0.074 RESID 84 (I): N 118.513 118.513 120.999 -2.486 RESID 84 (I): HA 4.556 4.556 4.920 -0.364 RESID 84 (I): CA 60.643 60.643 60.376 0.267 RESID 84 (I): CB 39.946 39.946 40.040 -0.094 RESID 84 (I): H 7.927 7.927 8.706 -0.779 RESID 85 (A): N 127.327 127.327 129.098 -1.771 RESID 85 (A): HA 5.048 5.048 5.156 -0.108 RESID 85 (A): CA 49.316 49.316 49.496 -0.180 RESID 85 (A): CB 24.205 24.205 23.101 1.104 RESID 85 (A): H 9.211 9.211 9.255 -0.044 RESID 86 (L): N 122.978 122.978 122.819 0.159 RESID 86 (L): HA 4.554 4.554 5.117 -0.563 RESID 86 (L): CA 53.671 53.671 53.337 0.334 RESID 86 (L): CB 44.396 44.396 45.266 -0.870 RESID 86 (L): H 8.312 8.312 8.983 -0.671 RESID 87 (V): N 127.511 127.511 126.446 1.065 RESID 87 (V): HA 4.244 4.244 4.602 -0.358 RESID 87 (V): CA 60.226 60.226 60.513 -0.287 RESID 87 (V): CB 31.609 31.609 32.646 -1.037 RESID 87 (V): H 9.017 9.017 9.190 -0.173 RESID 88 (H): N 124.227 124.227 127.517 -3.290 RESID 88 (H): HA 4.687 4.687 5.284 -0.597 RESID 88 (H): CA 54.314 54.314 52.909 1.405 RESID 88 (H): CB 33.245 33.245 32.455 0.791 RESID 88 (H): H 8.104 8.104 8.816 -0.712 RESID 89 (L): N 121.992 121.992 129.035 -7.043 RESID 89 (L): HA 5.050 5.050 5.120 -0.070 RESID 89 (L): CA 52.983 52.983 53.483 -0.500 RESID 89 (L): CB 46.355 46.355 46.452 -0.097 RESID 89 (L): H 8.600 8.600 9.652 -1.052 RESID 90 (E): N 121.551 121.551 125.350 -3.799 RESID 90 (E): HA 5.253 5.253 5.751 -0.498 RESID 90 (E): CA 53.422 53.422 54.377 -0.955 RESID 90 (E): CB 33.238 33.238 33.396 -0.158 RESID 90 (E): H 8.816 8.816 9.411 -0.595 RESID 91 (A): N 128.266 128.266 127.432 0.834 RESID 91 (A): HA 5.385 5.385 5.454 -0.069 RESID 91 (A): CA 49.164 49.164 49.892 -0.728 RESID 91 (A): CB 23.227 23.227 23.145 0.082 RESID 91 (A): H 9.287 9.287 8.865 0.422 RESID 92 (K): N 121.573 121.573 120.497 1.076 RESID 92 (K): HA 4.884 4.884 5.440 -0.556 RESID 92 (K): CA 54.365 54.365 53.860 0.505 RESID 92 (K): CB 36.427 36.427 35.567 0.860 RESID 92 (K): H 9.160 9.160 8.814 0.346 RESID 93 (E): N 127.022 127.022 124.330 2.692 RESID 93 (E): HA 4.145 4.145 4.348 -0.203 RESID 93 (E): CA 56.227 56.227 56.597 -0.370 RESID 93 (E): CB 30.986 30.986 31.167 -0.181 RESID 93 (E): H 8.525 8.525 9.164 -0.639 RESID 94 (S): N 120.676 120.676 119.009 1.667 RESID 94 (S): HA 4.416 4.416 4.225 0.191 RESID 94 (S): CA 57.241 57.241 61.718 -4.476 RESID 94 (S): CB 63.634 63.634 63.407 0.227 RESID 94 (S): H 8.877 8.877 8.941 -0.064 RESID 95 (K): HA 4.212 4.212 4.530 -0.318 RESID 95 (K): CA 56.036 56.036 57.646 -1.610 RESID 95 (K): CB 33.113 33.113 32.506 0.607 RESID 96 (Q): N 118.641 118.641 117.928 0.713 RESID 96 (Q): HA 4.140 4.140 4.312 -0.172 RESID 96 (Q): CA 56.338 56.338 55.631 0.707 RESID 96 (Q): CB 28.958 28.958 29.084 -0.126 RESID 96 (Q): H 8.335 8.335 8.113 0.222 RESID 97 (N): N 116.545 116.545 118.714 -2.169 RESID 97 (N): HA 4.511 4.511 4.589 -0.078 RESID 97 (N): CA 53.163 53.163 53.217 -0.054 RESID 97 (N): CB 38.370 38.370 38.891 -0.521 RESID 97 (N): H 8.199 8.199 7.828 0.371 RESID 98 (Y): N 119.134 119.134 123.251 -4.117 RESID 98 (Y): HA 4.482 4.482 4.267 0.215 RESID 98 (Y): CA 57.458 57.458 60.041 -2.583 RESID 98 (Y): CB 38.539 38.539 38.753 -0.214 RESID 98 (Y): H 7.918 7.918 8.684 -0.766 RESID 99 (Q): N 119.975 119.975 118.623 1.352 RESID 99 (Q): HA 4.440 4.440 4.590 -0.150 RESID 99 (Q): CA 53.092 53.092 53.576 -0.484 RESID 99 (Q): CB 27.891 27.891 29.130 -1.239 RESID 99 (Q): H 7.992 7.992 7.959 0.033 RESID 100 (P): HA 4.294 4.294 4.312 -0.018 RESID 100 (P): CA 62.415 62.415 61.898 0.517 RESID 100 (P): CB 32.538 32.538 32.170 0.368 RESID 101 (D): N 120.964 120.964 120.946 0.018 RESID 101 (D): HA 4.654 4.654 4.461 0.193 RESID 101 (D): CA 52.845 52.845 53.221 -0.376 RESID 101 (D): CB 42.316 42.316 41.765 0.551 RESID 101 (D): H 8.225 8.225 8.787 -0.562 RESID 102 (F): N 122.913 122.913 125.105 -2.192 RESID 102 (F): HA 4.642 4.642 4.461 0.181 RESID 102 (F): CA 57.341 57.341 58.729 -1.388 RESID 102 (F): CB 38.576 38.576 37.683 0.893 RESID 102 (F): H 9.014 9.014 8.466 0.548 RESID 103 (I): N 117.131 117.131 122.377 -5.246 RESID 103 (I): HA 4.464 4.464 3.803 0.661 RESID 103 (I): CA 60.346 60.346 64.010 -3.664 RESID 103 (I): CB 39.243 39.243 38.597 0.646 RESID 103 (I): H 8.765 8.765 8.364 0.401 RESID 104 (N): N 117.264 117.264 115.880 1.384 RESID 104 (N): HA 4.913 4.913 5.205 -0.292 RESID 104 (N): CA 52.710 52.710 52.449 0.261 RESID 104 (N): CB 41.361 41.361 42.541 -1.180 RESID 104 (N): H 7.441 7.441 8.218 -0.777 RESID 105 (M): N 125.685 125.685 121.418 4.267 RESID 105 (M): HA 5.484 5.484 5.373 0.111 RESID 105 (M): CA 56.071 56.071 55.210 0.861 RESID 105 (M): CB 34.514 34.514 35.114 -0.600 RESID 105 (M): H 9.244 9.244 9.059 0.185 RESID 106 (Y): N 125.856 125.856 120.628 5.228 RESID 106 (Y): HA 5.438 5.438 5.419 0.019 RESID 106 (Y): CA 54.552 54.552 55.284 -0.732 RESID 106 (Y): CB 40.104 40.104 41.089 -0.985 RESID 106 (Y): H 8.893 8.893 8.925 -0.032 RESID 107 (V): N 117.033 117.033 120.255 -3.222 RESID 107 (V): HA 4.957 4.957 4.649 0.308 RESID 107 (V): CA 60.008 60.008 61.294 -1.286 RESID 107 (V): CB 35.319 35.319 34.108 1.212 RESID 107 (V): H 9.041 9.041 9.294 -0.253 RESID 108 (D): N 129.995 129.995 129.913 0.082 RESID 108 (D): HA 5.240 5.240 4.965 0.275 RESID 108 (D): CA 52.975 52.975 52.620 0.355 RESID 108 (D): CB 42.245 42.245 42.138 0.107 RESID 108 (D): H 9.382 9.382 9.480 -0.098 RESID 109 (V): N 129.641 129.641 126.668 2.973 RESID 109 (V): HA 4.464 4.464 4.434 0.030 RESID 109 (V): CA 58.694 58.694 58.615 0.079 RESID 109 (V): CB 33.061 33.061 34.315 -1.254 RESID 109 (V): H 9.181 9.181 8.076 1.105 RESID 110 (P): HA 4.288 4.288 4.380 -0.092 RESID 110 (P): CA 64.107 64.107 63.815 0.292 RESID 110 (P): CB 31.557 31.557 32.354 -0.797 RESID 111 (G): N 112.873 112.873 111.073 1.800 RESID 111 (G): CA 44.872 44.872 45.356 -0.484 RESID 111 (G): H 8.839 8.839 8.854 -0.015 RESID 112 (E): N 118.157 118.157 120.984 -2.827 RESID 112 (E): HA 4.858 4.858 4.587 0.271 RESID 112 (E): CA 52.732 52.732 54.907 -2.175 RESID 112 (E): CB 31.513 31.513 31.331 0.182 RESID 112 (E): H 8.136 8.136 7.569 0.567 RESID 113 (K): N 121.944 121.944 121.583 0.361 RESID 113 (K): HA 4.208 4.208 4.360 -0.152 RESID 113 (K): CA 55.810 55.810 55.919 -0.109 RESID 113 (K): CB 32.157 32.157 33.178 -1.021 RESID 113 (K): H 8.847 8.847 8.498 0.349 RESID 114 (R): N 126.520 126.520 121.594 4.926 RESID 114 (R): HA 4.064 4.064 4.412 -0.348 RESID 114 (R): CA 57.914 57.914 56.131 1.783 RESID 114 (R): CB 30.627 30.627 30.545 0.082 RESID 114 (R): H 8.539 8.539 8.363 0.176 RESID 115 (Y): N 128.478 128.478 126.214 2.264 RESID 115 (Y): HA 4.671 4.671 4.762 -0.091 RESID 115 (Y): CA 56.519 56.519 57.109 -0.590 RESID 115 (Y): CB 40.193 40.193 40.842 -0.649 RESID 115 (Y): H 8.333 8.333 9.148 -0.815 RESID 116 (Y): N 127.101 127.101 128.117 -1.016 RESID 116 (Y): HA 4.553 4.553 4.603 -0.050 RESID 116 (Y): CA 58.502 58.502 57.885 0.617 RESID 116 (Y): CB 38.842 38.842 37.079 1.763 RESID 116 (Y): H 8.740 8.740 8.713 0.027 RESID 117 (L): N 125.574 125.574 124.120 1.454 RESID 117 (L): HA 4.394 4.394 4.190 0.204 RESID 117 (L): CA 57.384 57.384 56.538 0.846 RESID 117 (L): CB 43.272 43.272 42.859 0.413 RESID 117 (L): H 8.427 8.427 8.106 0.321 RESID 118 (I): N 118.478 118.478 118.536 -0.058 RESID 118 (I): HA 4.199 4.199 4.220 -0.021 RESID 118 (I): CA 60.074 60.074 59.979 0.095 RESID 118 (I): CB 40.895 40.895 39.853 1.042 RESID 118 (I): H 7.983 7.983 8.589 -0.606 RESID 119 (K): N 127.589 127.589 128.183 -0.594 RESID 119 (K): HA 4.778 4.778 4.661 0.117 RESID 119 (K): CA 53.232 53.232 52.837 0.395 RESID 119 (K): CB 32.581 32.581 31.274 1.307 RESID 119 (K): H 8.550 8.550 8.574 -0.024 RESID 120 (P): HA 4.534 4.534 4.666 -0.132 RESID 120 (P): CA 62.395 62.395 61.925 0.470 RESID 120 (P): CB 32.059 32.059 32.591 -0.532 RESID 121 (K): N 122.191 122.191 120.180 2.011 RESID 121 (K): HA 4.136 4.136 4.056 0.080 RESID 121 (K): CA 55.840 55.840 55.985 -0.145 RESID 121 (K): CB 33.162 33.162 29.302 3.861 RESID 121 (K): H 8.406 8.406 8.564 -0.158 RESID 122 (L): N 122.972 122.972 119.424 3.548 RESID 122 (L): HA 4.219 4.219 4.077 0.142 RESID 122 (L): CA 54.494 54.494 57.053 -2.559 RESID 122 (L): CB 41.990 41.990 42.270 -0.280 RESID 122 (L): H 8.158 8.158 8.433 -0.275 RESID 123 (H): N 121.608 121.608 110.883 10.725 RESID 123 (H): HA 4.776 4.776 5.410 -0.634 RESID 123 (H): CA 53.651 53.651 51.789 1.862 RESID 123 (H): CB 30.145 30.145 28.846 1.299 RESID 123 (H): H 8.172 8.172 7.262 0.910 RESID 124 (P): HA 4.085 4.085 4.308 -0.223 RESID 124 (P): CA 62.119 62.119 63.321 -1.202 RESID 124 (P): CB 33.900 33.900 30.815 3.085 RESID 125 (V): N 120.758 120.758 120.162 0.596 RESID 125 (V): HA 4.085 4.085 3.593 0.492 RESID 125 (V): CA 61.791 61.791 65.010 -3.219 RESID 125 (V): CB 32.635 32.635 29.940 2.695 RESID 125 (V): H 8.361 8.361 8.699 -0.338 RESID 126 (S): N 119.450 119.450 116.680 2.770 RESID 126 (S): HA 4.417 4.417 4.833 -0.416 RESID 126 (S): CA 57.522 57.522 58.252 -0.730 RESID 126 (S): CB 63.634 63.634 65.308 -1.674 RESID 126 (S): H 8.323 8.323 8.596 -0.273 N HA C CA CB H RESID 3 (M): -3.615 0.146 ----- 0.994 3.307 0.131 RESID 4 (G): -2.537 ----- ----- -0.267 ----- -0.074 RESID 5 (S): ----- -0.225 ----- 0.218 -0.648 ----- RESID 6 (G): ----- ----- ----- -1.853 ----- ----- RESID 7 (D): 2.432 -0.106 ----- -0.781 1.221 -0.171 RESID 8 (T): -0.262 -0.154 ----- -0.609 -0.218 0.087 RESID 9 (Q): -1.310 -0.108 ----- -0.650 -0.476 -1.080 RESID 10 (L): 0.292 -0.328 ----- -0.480 0.300 -1.309 RESID 11 (F): -3.348 -0.025 ----- -1.874 -0.131 -1.415 RESID 12 (N): -1.143 -0.342 ----- -1.102 -0.660 -0.349 RESID 13 (R): -1.007 -0.040 ----- -0.938 1.570 -0.667 RESID 14 (A): -0.557 -0.040 ----- -0.233 0.886 -0.554 RESID 15 (V): -0.193 -0.299 ----- 0.332 -0.101 0.191 RESID 16 (S): -2.541 0.072 ----- -0.941 -0.482 -0.887 RESID 17 (M): -2.773 -0.195 ----- -0.378 0.517 -1.083 RESID 18 (V): 3.248 -0.583 ----- 0.809 0.262 -0.656 RESID 19 (E): -6.651 -0.337 ----- -1.416 0.236 -0.059 RESID 20 (K): 0.539 -0.126 ----- 1.104 0.536 -0.382 RESID 21 (N): -0.422 0.031 ----- 0.603 0.733 -0.481 RESID 22 (K): 0.462 -0.164 ----- -0.445 0.661 0.085 RESID 23 (D): 0.190 -0.088 ----- 0.110 -0.683 0.018 RESID 24 (I): 1.030 -0.187 ----- -2.209 -2.307 0.708 RESID 25 (R): -2.079 -0.097 ----- 0.131 0.276 -0.649 RESID 26 (S): -3.219 0.228 ----- -1.225 -0.821 -0.505 RESID 27 (L): 3.577 -0.019 ----- -0.058 0.604 0.137 RESID 28 (L): 0.952 -0.317 ----- -1.268 0.705 -0.416 RESID 29 (Q): 2.993 -0.103 ----- -0.966 0.048 -0.235 RESID 30 (C): -4.309 -0.049 ----- 1.633 2.015 -1.105 RESID 31 (D): -0.938 -0.132 ----- -0.736 -0.646 0.937 RESID 32 (D): 3.122 0.890 ----- -4.396 0.609 -0.214 RESID 33 (G): -3.313 ----- ----- -0.324 ----- -1.205 RESID 34 (I): ----- 0.003 ----- -0.185 -0.902 ----- RESID 35 (T): -3.155 -0.143 ----- 0.555 0.638 0.028 RESID 36 (G): -1.026 ----- ----- -0.483 ----- 0.029 RESID 37 (K): -2.260 -0.279 ----- -1.239 0.002 -0.148 RESID 38 (E): -0.420 -0.489 ----- 0.961 -1.471 -0.346 RESID 39 (R): 4.253 -0.124 ----- 0.586 -0.762 0.266 RESID 40 (L): 2.325 -0.182 ----- -1.099 -0.080 0.233 RESID 41 (K): -2.549 -0.107 ----- 0.060 -1.066 0.083 RESID 42 (A): 0.068 0.215 ----- -0.690 0.446 0.038 RESID 43 (Y): -1.610 -0.261 ----- -0.194 -1.938 -1.137 RESID 44 (G): -0.097 ----- ----- 0.999 ----- 0.121 RESID 45 (E): -3.379 0.817 ----- -1.366 2.785 0.402 RESID 46 (L): -1.638 0.342 ----- -2.955 1.191 -0.011 RESID 47 (I): 6.925 0.748 ----- -3.740 1.850 0.139 RESID 48 (T): 2.781 0.387 ----- -3.829 0.894 0.519 RESID 49 (N): -0.597 -0.001 ----- -1.876 -0.108 0.231 RESID 50 (D): -1.761 0.158 ----- -2.638 0.206 -0.564 RESID 51 (K): 1.801 0.053 ----- -1.199 0.026 0.334 RESID 52 (W): 2.746 -0.182 ----- -0.866 -1.432 -0.150 RESID 53 (T): 5.087 -0.287 ----- 0.381 -0.416 -0.283 RESID 54 (R): 0.254 0.130 ----- -2.732 1.064 0.021 RESID 55 (N): 1.624 0.083 ----- -0.792 -0.481 -0.587 RESID 56 (R): 1.099 -0.238 ----- 0.400 -0.336 -0.068 RESID 57 (P): ----- -0.312 ----- 1.401 -1.022 ----- RESID 58 (I): 2.129 0.121 ----- -1.625 1.687 -0.300 RESID 59 (V): 4.149 -0.444 ----- 0.414 -0.573 -0.213 RESID 60 (S): 3.098 -0.209 ----- 0.173 1.140 0.211 RESID 61 (T): 0.187 0.336 ----- -1.131 0.971 0.239 RESID 62 (K): -3.710 1.046 ----- -1.301 2.612 0.193 RESID 63 (K): -3.227 0.009 ----- -0.354 0.844 0.247 RESID 64 (L): -1.712 -0.083 ----- 0.298 0.593 -0.021 RESID 65 (D): -3.291 -0.385 ----- -0.790 -2.845 0.136 RESID 66 (K): -4.155 0.142 ----- -1.133 0.124 -0.422 RESID 67 (E): -0.192 0.164 ----- -0.737 0.318 0.295 RESID 68 (G): 0.492 ----- ----- -0.076 ----- -0.642 RESID 69 (R): 1.482 -0.696 ----- 1.047 -0.674 1.167 RESID 70 (T): -0.292 -0.650 ----- 1.806 -0.505 0.410 RESID 71 (H): 0.590 0.297 ----- -1.607 0.063 -0.317 RESID 72 (H): -5.362 0.289 ----- -0.740 3.458 -0.334 RESID 73 (Y): -4.579 0.363 ----- -1.850 0.501 0.827 RESID 74 (M): -1.407 -0.838 ----- 0.507 1.386 -0.763 RESID 75 (R): -1.130 -0.299 ----- -0.815 1.565 -0.147 RESID 76 (F): -1.820 -0.182 ----- -0.487 -2.210 -0.633 RESID 77 (H): -0.728 -0.203 ----- 1.197 -1.097 -0.131 RESID 78 (V): -2.796 -0.012 ----- 0.403 -0.592 -1.470 RESID 79 (E): 2.503 0.383 ----- -0.973 1.991 0.132 RESID 80 (S): 1.117 0.337 ----- -2.785 3.810 0.088 RESID 81 (K): -0.394 -0.151 ----- 0.416 -0.662 1.680 RESID 82 (K): 1.313 -0.146 ----- 1.189 1.833 0.103 RESID 83 (K): -0.698 0.167 ----- -0.908 3.388 0.074 RESID 84 (I): -2.486 -0.364 ----- 0.267 -0.094 -0.779 RESID 85 (A): -1.771 -0.108 ----- -0.180 1.104 -0.044 RESID 86 (L): 0.159 -0.563 ----- 0.334 -0.870 -0.671 RESID 87 (V): 1.065 -0.358 ----- -0.287 -1.037 -0.173 RESID 88 (H): -3.290 -0.597 ----- 1.405 0.791 -0.712 RESID 89 (L): -7.043 -0.070 ----- -0.500 -0.097 -1.052 RESID 90 (E): -3.799 -0.498 ----- -0.955 -0.158 -0.595 RESID 91 (A): 0.834 -0.069 ----- -0.728 0.082 0.422 RESID 92 (K): 1.076 -0.556 ----- 0.505 0.860 0.346 RESID 93 (E): 2.692 -0.203 ----- -0.370 -0.181 -0.639 RESID 94 (S): 1.667 0.191 ----- -4.476 0.227 -0.064 RESID 95 (K): ----- -0.318 ----- -1.610 0.607 ----- RESID 96 (Q): 0.713 -0.172 ----- 0.707 -0.126 0.222 RESID 97 (N): -2.169 -0.078 ----- -0.054 -0.521 0.371 RESID 98 (Y): -4.117 0.215 ----- -2.583 -0.214 -0.766 RESID 99 (Q): 1.352 -0.150 ----- -0.484 -1.239 0.033 RESID 100 (P): ----- -0.018 ----- 0.517 0.368 ----- RESID 101 (D): 0.018 0.193 ----- -0.376 0.551 -0.562 RESID 102 (F): -2.192 0.181 ----- -1.388 0.893 0.548 RESID 103 (I): -5.246 0.661 ----- -3.664 0.646 0.401 RESID 104 (N): 1.384 -0.292 ----- 0.261 -1.180 -0.777 RESID 105 (M): 4.267 0.111 ----- 0.861 -0.600 0.185 RESID 106 (Y): 5.228 0.019 ----- -0.732 -0.985 -0.032 RESID 107 (V): -3.222 0.308 ----- -1.286 1.212 -0.253 RESID 108 (D): 0.082 0.275 ----- 0.355 0.107 -0.098 RESID 109 (V): 2.973 0.030 ----- 0.079 -1.254 1.105 RESID 110 (P): ----- -0.092 ----- 0.292 -0.797 ----- RESID 111 (G): 1.800 ----- ----- -0.484 ----- -0.015 RESID 112 (E): -2.827 0.271 ----- -2.175 0.182 0.567 RESID 113 (K): 0.361 -0.152 ----- -0.109 -1.021 0.349 RESID 114 (R): 4.926 -0.348 ----- 1.783 0.082 0.176 RESID 115 (Y): 2.264 -0.091 ----- -0.590 -0.649 -0.815 RESID 116 (Y): -1.016 -0.050 ----- 0.617 1.763 0.027 RESID 117 (L): 1.454 0.204 ----- 0.846 0.413 0.321 RESID 118 (I): -0.058 -0.021 ----- 0.095 1.042 -0.606 RESID 119 (K): -0.594 0.117 ----- 0.395 1.307 -0.024 RESID 120 (P): ----- -0.132 ----- 0.470 -0.532 ----- RESID 121 (K): 2.011 0.080 ----- -0.145 3.861 -0.158 RESID 122 (L): 3.548 0.142 ----- -2.559 -0.280 -0.275 RESID 123 (H): 10.725 -0.634 ----- 1.862 1.299 0.910 RESID 124 (P): ----- -0.223 ----- -1.202 3.085 ----- RESID 125 (V): 0.596 0.492 ----- -3.219 2.695 -0.338 RESID 126 (S): 2.770 -0.416 ----- -0.730 -1.674 -0.273 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 116 Average Difference: 0.148 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 132 Average Difference: 0.018 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 125 Average Difference: 0.536 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 118 Average Difference: -0.283 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 116 Average Difference: 0.135 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 126.291 -3.476 RESID 2 (A): HA 4.293 4.293 4.514 -0.221 RESID 2 (A): CA 52.085 52.085 52.425 -0.340 RESID 2 (A): CB 19.067 19.067 17.905 1.162 RESID 2 (A): H 8.102 8.102 8.374 -0.272 RESID 3 (M): N 119.897 119.897 120.362 -0.465 RESID 3 (M): HA 4.401 4.401 4.425 -0.024 RESID 3 (M): CA 55.339 55.339 52.956 2.383 RESID 3 (M): CB 32.938 32.938 29.621 3.317 RESID 3 (M): H 8.501 8.501 8.335 0.166 RESID 4 (G): N 110.174 110.174 108.831 1.343 RESID 4 (G): CA 44.706 44.706 45.364 -0.658 RESID 4 (G): H 8.498 8.498 8.132 0.366 RESID 5 (S): HA 4.368 4.368 4.183 0.185 RESID 5 (S): CA 58.467 58.467 58.623 -0.156 RESID 5 (S): CB 63.530 63.530 61.214 2.316 RESID 6 (G): CA 45.983 45.983 47.635 -1.652 RESID 7 (D): N 122.649 122.649 119.870 2.779 RESID 7 (D): HA 4.375 4.375 4.447 -0.072 RESID 7 (D): CA 56.523 56.523 57.530 -1.007 RESID 7 (D): CB 40.235 40.235 39.353 0.882 RESID 7 (D): H 8.457 8.457 8.831 -0.374 RESID 8 (T): N 116.751 116.751 116.234 0.517 RESID 8 (T): HA 3.853 3.853 3.898 -0.045 RESID 8 (T): CA 66.104 66.104 66.782 -0.678 RESID 8 (T): CB 68.047 68.047 68.673 -0.626 RESID 8 (T): H 8.128 8.128 7.985 0.143 RESID 9 (Q): N 120.186 120.186 121.182 -0.996 RESID 9 (Q): HA 4.038 4.038 4.135 -0.097 RESID 9 (Q): CA 58.699 58.699 59.350 -0.651 RESID 9 (Q): CB 28.100 28.100 28.787 -0.687 RESID 9 (Q): H 7.831 7.831 8.743 -0.912 RESID 10 (L): N 120.735 120.735 120.410 0.325 RESID 10 (L): HA 3.917 3.917 4.098 -0.181 RESID 10 (L): CA 58.126 58.126 58.187 -0.061 RESID 10 (L): CB 41.935 41.935 41.687 0.249 RESID 10 (L): H 7.670 7.670 9.157 -1.487 RESID 11 (F): N 117.802 117.802 120.349 -2.547 RESID 11 (F): HA 3.821 3.821 3.651 0.170 RESID 11 (F): CA 60.224 60.224 62.102 -1.878 RESID 11 (F): CB 38.798 38.798 38.656 0.142 RESID 11 (F): H 7.939 7.939 9.136 -1.197 RESID 12 (N): N 117.152 117.152 117.519 -0.367 RESID 12 (N): HA 3.868 3.868 4.194 -0.326 RESID 12 (N): CA 55.410 55.410 56.595 -1.185 RESID 12 (N): CB 37.188 37.188 38.019 -0.831 RESID 12 (N): H 8.562 8.562 7.973 0.589 RESID 13 (R): N 119.825 119.825 120.656 -0.831 RESID 13 (R): HA 3.914 3.914 4.084 -0.170 RESID 13 (R): CA 58.623 58.623 59.331 -0.708 RESID 13 (R): CB 31.719 31.719 30.343 1.376 RESID 13 (R): H 8.006 8.006 8.224 -0.218 RESID 14 (A): N 122.749 122.749 123.654 -0.905 RESID 14 (A): HA 3.938 3.938 3.853 0.085 RESID 14 (A): CA 54.976 54.976 55.079 -0.103 RESID 14 (A): CB 19.446 19.446 18.442 1.004 RESID 14 (A): H 8.163 8.163 8.862 -0.699 RESID 15 (V): N 118.460 118.460 118.862 -0.402 RESID 15 (V): HA 3.219 3.219 3.606 -0.387 RESID 15 (V): CA 66.611 66.611 65.144 1.467 RESID 15 (V): CB 30.889 30.889 30.682 0.207 RESID 15 (V): H 8.718 8.718 8.389 0.329 RESID 16 (S): N 113.102 113.102 116.441 -3.339 RESID 16 (S): HA 4.144 4.144 4.111 0.033 RESID 16 (S): CA 60.888 60.888 61.897 -1.009 RESID 16 (S): CB 62.503 62.503 62.566 -0.062 RESID 16 (S): H 7.243 7.243 7.659 -0.416 RESID 17 (M): N 117.447 117.447 120.725 -3.278 RESID 17 (M): HA 3.875 3.875 4.130 -0.255 RESID 17 (M): CA 58.575 58.575 58.605 -0.030 RESID 17 (M): CB 33.489 33.489 32.888 0.601 RESID 17 (M): H 7.232 7.232 7.402 -0.170 RESID 18 (V): N 117.842 117.842 114.711 3.131 RESID 18 (V): HA 3.357 3.357 3.842 -0.485 RESID 18 (V): CA 66.065 66.065 65.550 0.515 RESID 18 (V): CB 31.686 31.686 31.384 0.302 RESID 18 (V): H 7.678 7.678 8.033 -0.355 RESID 19 (E): N 113.150 113.150 119.970 -6.820 RESID 19 (E): HA 3.618 3.618 4.008 -0.390 RESID 19 (E): CA 58.198 58.198 59.391 -1.193 RESID 19 (E): CB 29.786 29.786 29.618 0.168 RESID 19 (E): H 8.378 8.378 8.407 -0.029 RESID 20 (K): N 114.076 114.076 113.537 0.539 RESID 20 (K): HA 4.243 4.243 4.410 -0.167 RESID 20 (K): CA 55.725 55.725 54.562 1.163 RESID 20 (K): CB 33.032 33.032 32.373 0.659 RESID 20 (K): H 7.072 7.072 7.451 -0.379 RESID 21 (N): N 121.025 121.025 121.110 -0.085 RESID 21 (N): HA 4.555 4.555 4.560 -0.005 RESID 21 (N): CA 53.766 53.766 52.762 1.004 RESID 21 (N): CB 39.835 39.835 38.958 0.877 RESID 21 (N): H 7.230 7.230 7.416 -0.186 RESID 22 (K): N 128.112 128.112 127.525 0.587 RESID 22 (K): HA 3.698 3.698 3.859 -0.161 RESID 22 (K): CA 59.519 59.519 60.017 -0.499 RESID 22 (K): CB 32.140 32.140 31.317 0.823 RESID 22 (K): H 8.846 8.846 8.722 0.124 RESID 23 (D): N 120.250 120.250 121.058 -0.808 RESID 23 (D): HA 4.297 4.297 4.379 -0.082 RESID 23 (D): CA 56.787 56.787 56.655 0.132 RESID 23 (D): CB 39.444 39.444 40.262 -0.818 RESID 23 (D): H 7.731 7.731 7.921 -0.190 RESID 24 (I): N 121.988 121.988 121.239 0.749 RESID 24 (I): HA 3.219 3.219 3.279 -0.060 RESID 24 (I): CA 63.375 63.375 65.522 -2.147 RESID 24 (I): CB 35.424 35.424 37.610 -2.186 RESID 24 (I): H 8.431 8.431 9.123 -0.692 RESID 25 (R): N 118.181 118.181 120.147 -1.966 RESID 25 (R): HA 3.810 3.810 3.852 -0.042 RESID 25 (R): CA 60.546 60.546 60.567 -0.021 RESID 25 (R): CB 30.205 30.205 29.921 0.284 RESID 25 (R): H 8.206 8.206 8.924 -0.718 RESID 26 (S): N 112.549 112.549 115.858 -3.309 RESID 26 (S): HA 4.373 4.373 4.158 0.215 RESID 26 (S): CA 61.040 61.040 62.231 -1.191 RESID 26 (S): CB 62.096 62.096 62.873 -0.777 RESID 26 (S): H 7.518 7.518 8.064 -0.546 RESID 27 (L): N 125.275 125.275 121.781 3.494 RESID 27 (L): HA 4.013 4.013 4.189 -0.176 RESID 27 (L): CA 57.652 57.652 57.565 0.087 RESID 27 (L): CB 42.548 42.548 42.032 0.516 RESID 27 (L): H 8.050 8.050 7.989 0.061 RESID 28 (L): N 114.725 114.725 114.174 0.551 RESID 28 (L): HA 3.863 3.863 4.222 -0.359 RESID 28 (L): CA 54.299 54.299 54.819 -0.520 RESID 28 (L): CB 42.874 42.874 41.879 0.995 RESID 28 (L): H 8.010 8.010 8.574 -0.564 RESID 29 (Q): N 116.444 116.444 113.999 2.445 RESID 29 (Q): HA 3.854 3.854 3.974 -0.120 RESID 29 (Q): CA 55.652 55.652 56.413 -0.761 RESID 29 (Q): CB 25.300 25.300 25.548 -0.248 RESID 29 (Q): H 7.972 7.972 7.523 0.449 RESID 30 (C): N 116.363 116.363 121.142 -4.779 RESID 30 (C): HA 4.133 4.133 4.143 -0.010 RESID 30 (C): CA 61.559 61.559 60.163 1.395 RESID 30 (C): CB 27.701 27.701 25.622 2.079 RESID 30 (C): H 7.847 7.847 9.154 -1.307 RESID 31 (D): N 125.091 125.091 126.174 -1.083 RESID 31 (D): HA 4.598 4.598 4.654 -0.056 RESID 31 (D): CA 52.428 52.428 54.472 -2.044 RESID 31 (D): CB 39.156 39.156 41.557 -2.401 RESID 31 (D): H 9.918 9.918 8.752 1.166 RESID 32 (D): N 124.593 124.593 123.751 0.842 RESID 32 (D): HA 5.131 5.131 4.723 0.408 RESID 32 (D): CA 52.190 52.190 53.562 -1.372 RESID 32 (D): CB 41.542 41.542 41.025 0.517 RESID 32 (D): H 7.532 7.532 8.252 -0.720 RESID 33 (G): N 109.888 109.888 113.880 -3.992 RESID 33 (G): CA 44.840 44.840 45.341 -0.501 RESID 33 (G): H 7.912 7.912 9.176 -1.264 RESID 34 (I): HA 3.978 3.978 3.997 -0.019 RESID 34 (I): CA 63.210 63.210 63.432 -0.222 RESID 34 (I): CB 38.027 38.027 38.611 -0.584 RESID 35 (T): N 109.823 109.823 113.102 -3.279 RESID 35 (T): HA 4.291 4.291 4.444 -0.153 RESID 35 (T): CA 61.511 61.511 60.657 0.854 RESID 35 (T): CB 68.374 68.374 67.949 0.425 RESID 35 (T): H 7.995 7.995 8.015 -0.020 RESID 36 (G): N 109.916 109.916 109.782 0.134 RESID 36 (G): CA 44.282 44.282 44.763 -0.481 RESID 36 (G): H 7.564 7.564 7.335 0.229 RESID 37 (K): N 119.833 119.833 122.432 -2.599 RESID 37 (K): HA 4.442 4.442 4.617 -0.175 RESID 37 (K): CA 54.520 54.520 55.361 -0.841 RESID 37 (K): CB 33.208 33.208 33.343 -0.135 RESID 37 (K): H 8.236 8.236 8.414 -0.178 RESID 38 (E): N 125.697 125.697 123.492 2.205 RESID 38 (E): HA 3.907 3.907 4.411 -0.504 RESID 38 (E): CA 56.731 56.731 55.412 1.319 RESID 38 (E): CB 29.779 29.779 31.495 -1.716 RESID 38 (E): H 8.175 8.175 8.582 -0.407 RESID 39 (R): N 128.738 128.738 122.091 6.647 RESID 39 (R): HA 4.260 4.260 4.472 -0.212 RESID 39 (R): CA 55.343 55.343 55.563 -0.220 RESID 39 (R): CB 29.529 29.529 30.647 -1.118 RESID 39 (R): H 8.920 8.920 8.479 0.441 RESID 40 (L): N 127.659 127.659 124.452 3.207 RESID 40 (L): HA 4.488 4.488 4.751 -0.263 RESID 40 (L): CA 53.848 53.848 54.152 -0.304 RESID 40 (L): CB 42.333 42.333 43.299 -0.966 RESID 40 (L): H 8.670 8.670 8.554 0.116 RESID 41 (K): N 121.136 121.136 121.511 -0.375 RESID 41 (K): HA 4.647 4.647 4.739 -0.092 RESID 41 (K): CA 55.062 55.062 54.954 0.108 RESID 41 (K): CB 35.064 35.064 36.623 -1.559 RESID 41 (K): H 8.273 8.273 8.746 -0.473 RESID 42 (A): N 123.758 123.758 126.282 -2.524 RESID 42 (A): HA 5.605 5.605 5.334 0.271 RESID 42 (A): CA 50.529 50.529 51.172 -0.643 RESID 42 (A): CB 22.577 22.577 21.695 0.882 RESID 42 (A): H 8.488 8.488 8.639 -0.151 RESID 43 (Y): N 116.716 116.716 120.269 -3.553 RESID 43 (Y): HA 4.758 4.758 4.724 0.034 RESID 43 (Y): CA 55.975 55.975 55.808 0.167 RESID 43 (Y): CB 38.409 38.409 39.553 -1.143 RESID 43 (Y): H 8.123 8.123 9.122 -0.999 RESID 44 (G): N 106.591 106.591 106.716 -0.125 RESID 44 (G): CA 45.172 45.172 44.658 0.513 RESID 44 (G): H 8.663 8.663 8.703 -0.040 RESID 45 (E): N 118.850 118.850 121.957 -3.107 RESID 45 (E): HA 4.310 4.310 3.263 1.047 RESID 45 (E): CA 56.286 56.286 57.325 -1.039 RESID 45 (E): CB 31.304 31.304 29.622 1.682 RESID 45 (E): H 8.287 8.287 8.488 -0.201 RESID 46 (L): N 124.692 124.692 119.992 4.700 RESID 46 (L): HA 4.361 4.361 4.668 -0.307 RESID 46 (L): CA 54.967 54.967 55.959 -0.992 RESID 46 (L): CB 41.980 41.980 43.062 -1.081 RESID 46 (L): H 9.010 9.010 8.944 0.066 RESID 47 (I): N 123.302 123.302 113.880 9.422 RESID 47 (I): HA 4.272 4.272 4.410 -0.138 RESID 47 (I): CA 60.399 60.399 62.033 -1.634 RESID 47 (I): CB 38.676 38.676 38.480 0.196 RESID 47 (I): H 8.407 8.407 7.727 0.680 RESID 48 (T): N 117.749 117.749 117.104 0.645 RESID 48 (T): HA 4.330 4.330 4.084 0.246 RESID 48 (T): CA 61.234 61.234 65.531 -4.297 RESID 48 (T): CB 69.327 69.327 68.330 0.997 RESID 48 (T): H 8.183 8.183 8.315 -0.132 RESID 49 (N): N 120.102 120.102 116.455 3.647 RESID 49 (N): HA 4.585 4.585 4.713 -0.128 RESID 49 (N): CA 53.193 53.193 52.621 0.572 RESID 49 (N): CB 38.261 38.261 37.951 0.310 RESID 49 (N): H 8.418 8.418 8.334 0.084 RESID 50 (D): N 119.783 119.783 119.972 -0.189 RESID 50 (D): HA 4.454 4.454 4.428 0.026 RESID 50 (D): CA 53.950 53.950 56.681 -2.731 RESID 50 (D): CB 41.231 41.231 40.559 0.672 RESID 50 (D): H 8.096 8.096 7.950 0.146 RESID 51 (K): N 120.547 120.547 118.774 1.773 RESID 51 (K): HA 4.017 4.017 4.317 -0.300 RESID 51 (K): CA 56.633 56.633 57.514 -0.881 RESID 51 (K): CB 32.052 32.052 33.145 -1.093 RESID 51 (K): H 8.173 8.173 7.872 0.301 RESID 52 (W): N 120.062 120.062 119.082 0.980 RESID 52 (W): HA 4.617 4.617 4.841 -0.224 RESID 52 (W): CA 57.045 57.045 58.713 -1.668 RESID 52 (W): CB 29.251 29.251 29.782 -0.531 RESID 52 (W): H 8.094 8.094 8.055 0.039 RESID 53 (T): N 115.770 115.770 110.595 5.175 RESID 53 (T): HA 4.262 4.262 4.690 -0.428 RESID 53 (T): CA 61.625 61.625 62.087 -0.462 RESID 53 (T): CB 69.153 69.153 69.684 -0.531 RESID 53 (T): H 7.789 7.789 8.036 -0.247 RESID 54 (R): N 122.136 122.136 121.299 0.837 RESID 54 (R): HA 4.133 4.133 4.209 -0.076 RESID 54 (R): CA 56.038 56.038 57.494 -1.456 RESID 54 (R): CB 30.441 30.441 30.009 0.432 RESID 54 (R): H 8.191 8.191 8.491 -0.300 RESID 55 (N): N 117.842 117.842 116.160 1.682 RESID 55 (N): HA 4.713 4.713 4.439 0.274 RESID 55 (N): CA 52.873 52.873 53.465 -0.592 RESID 55 (N): CB 38.769 38.769 36.803 1.966 RESID 55 (N): H 8.205 8.205 8.542 -0.337 RESID 56 (R): N 121.615 121.615 121.734 -0.119 RESID 56 (R): HA 4.542 4.542 4.098 0.444 RESID 56 (R): CA 53.765 53.765 56.097 -2.332 RESID 56 (R): CB 30.009 30.009 28.902 1.107 RESID 56 (R): H 8.246 8.246 8.089 0.157 RESID 57 (P): HA 4.273 4.273 4.513 -0.240 RESID 57 (P): CA 62.424 62.424 61.900 0.524 RESID 57 (P): CB 31.987 31.987 32.478 -0.491 RESID 58 (I): N 122.700 122.700 120.446 2.254 RESID 58 (I): HA 4.089 4.089 3.873 0.216 RESID 58 (I): CA 60.655 60.655 62.455 -1.800 RESID 58 (I): CB 37.111 37.111 36.130 0.981 RESID 58 (I): H 8.098 8.098 8.153 -0.055 RESID 59 (V): N 124.097 124.097 119.129 4.968 RESID 59 (V): HA 4.549 4.549 4.832 -0.283 RESID 59 (V): CA 59.613 59.613 58.599 1.014 RESID 59 (V): CB 34.980 34.980 35.392 -0.413 RESID 59 (V): H 8.167 8.167 8.029 0.138 RESID 60 (S): N 119.752 119.752 117.622 2.130 RESID 60 (S): HA 5.136 5.136 5.146 -0.010 RESID 60 (S): CA 56.467 56.467 56.561 -0.094 RESID 60 (S): CB 64.890 64.890 64.302 0.588 RESID 60 (S): H 8.592 8.592 8.503 0.089 RESID 61 (T): N 117.559 117.559 118.569 -1.010 RESID 61 (T): HA 4.576 4.576 4.224 0.352 RESID 61 (T): CA 61.348 61.348 61.852 -0.504 RESID 61 (T): CB 70.276 70.276 69.008 1.268 RESID 61 (T): H 9.214 9.214 9.230 -0.016 RESID 62 (K): N 123.743 123.743 128.140 -4.397 RESID 62 (K): HA 5.507 5.507 4.503 1.004 RESID 62 (K): CA 54.843 54.843 56.366 -1.523 RESID 62 (K): CB 35.211 35.211 31.659 3.552 RESID 62 (K): H 8.687 8.687 8.146 0.541 RESID 63 (K): N 121.218 121.218 125.522 -4.304 RESID 63 (K): HA 4.595 4.595 4.616 -0.021 RESID 63 (K): CA 54.760 54.760 55.146 -0.386 RESID 63 (K): CB 36.712 36.712 35.873 0.839 RESID 63 (K): H 8.797 8.797 8.738 0.059 RESID 64 (L): N 124.605 124.605 126.369 -1.764 RESID 64 (L): HA 4.920 4.920 4.742 0.178 RESID 64 (L): CA 53.797 53.797 54.035 -0.238 RESID 64 (L): CB 43.553 43.553 43.644 -0.091 RESID 64 (L): H 8.604 8.604 8.600 0.004 RESID 65 (D): N 122.577 122.577 126.348 -3.771 RESID 65 (D): HA 4.664 4.664 5.039 -0.375 RESID 65 (D): CA 51.824 51.824 52.399 -0.575 RESID 65 (D): CB 41.277 41.277 43.238 -1.961 RESID 65 (D): H 8.455 8.455 8.731 -0.276 RESID 66 (K): N 117.718 117.718 119.388 -1.670 RESID 66 (K): HA 4.052 4.052 4.001 0.051 RESID 66 (K): CA 58.116 58.116 58.747 -0.631 RESID 66 (K): CB 31.677 31.677 32.051 -0.374 RESID 66 (K): H 8.339 8.339 8.675 -0.336 RESID 67 (E): N 118.253 118.253 119.559 -1.306 RESID 67 (E): HA 4.323 4.323 4.157 0.166 RESID 67 (E): CA 56.018 56.018 57.499 -1.481 RESID 67 (E): CB 29.587 29.587 29.662 -0.075 RESID 67 (E): H 8.096 8.096 8.043 0.053 RESID 68 (G): N 107.960 107.960 105.284 2.676 RESID 68 (G): CA 45.213 45.213 45.782 -0.569 RESID 68 (G): H 8.168 8.168 8.607 -0.439 RESID 69 (R): N 121.436 121.436 119.551 1.885 RESID 69 (R): HA 4.482 4.482 4.874 -0.392 RESID 69 (R): CA 54.229 54.229 53.232 0.997 RESID 69 (R): CB 30.399 30.399 31.079 -0.680 RESID 69 (R): H 8.590 8.590 7.686 0.904 RESID 70 (T): N 120.709 120.709 121.366 -0.657 RESID 70 (T): HA 4.298 4.298 4.397 -0.099 RESID 70 (T): CA 64.365 64.365 64.055 0.310 RESID 70 (T): CB 68.832 68.832 69.156 -0.324 RESID 70 (T): H 8.822 8.822 8.808 0.014 RESID 71 (H): N 127.496 127.496 127.175 0.321 RESID 71 (H): HA 5.138 5.138 4.999 0.139 RESID 71 (H): CA 53.948 53.948 56.794 -2.846 RESID 71 (H): CB 31.791 31.791 31.820 -0.029 RESID 71 (H): H 9.384 9.384 9.766 -0.382 RESID 72 (H): N 121.684 121.684 125.392 -3.708 RESID 72 (H): HA 5.094 5.094 4.807 0.287 RESID 72 (H): CA 54.390 54.390 55.059 -0.668 RESID 72 (H): CB 33.961 33.961 30.839 3.122 RESID 72 (H): H 9.076 9.076 9.475 -0.399 RESID 73 (Y): N 121.287 121.287 126.506 -5.219 RESID 73 (Y): HA 5.305 5.305 5.004 0.301 RESID 73 (Y): CA 56.017 56.017 57.587 -1.570 RESID 73 (Y): CB 39.479 39.479 38.988 0.491 RESID 73 (Y): H 9.305 9.305 9.223 0.082 RESID 74 (M): N 124.078 124.078 124.867 -0.789 RESID 74 (M): HA 4.867 4.867 5.563 -0.696 RESID 74 (M): CA 54.701 54.701 54.488 0.213 RESID 74 (M): CB 38.007 38.007 37.123 0.884 RESID 74 (M): H 8.761 8.761 9.036 -0.275 RESID 75 (R): N 123.962 123.962 124.681 -0.719 RESID 75 (R): HA 5.471 5.471 5.567 -0.096 RESID 75 (R): CA 53.340 53.340 54.363 -1.023 RESID 75 (R): CB 34.441 34.441 33.464 0.978 RESID 75 (R): H 8.427 8.427 8.911 -0.484 RESID 76 (F): N 114.935 114.935 117.937 -3.002 RESID 76 (F): HA 4.621 4.621 4.730 -0.109 RESID 76 (F): CA 55.856 55.856 56.343 -0.487 RESID 76 (F): CB 39.167 39.167 41.407 -2.240 RESID 76 (F): H 8.296 8.296 8.945 -0.649 RESID 77 (H): N 117.830 117.830 119.133 -1.303 RESID 77 (H): HA 5.451 5.451 5.700 -0.249 RESID 77 (H): CA 54.767 54.767 53.640 1.127 RESID 77 (H): CB 31.102 31.102 32.301 -1.199 RESID 77 (H): H 9.190 9.190 9.261 -0.071 RESID 78 (V): N 114.372 114.372 118.434 -4.062 RESID 78 (V): HA 5.110 5.110 5.163 -0.053 RESID 78 (V): CA 59.653 59.653 59.085 0.568 RESID 78 (V): CB 35.073 35.073 35.324 -0.251 RESID 78 (V): H 7.860 7.860 9.384 -1.524 RESID 79 (E): N 126.076 126.076 124.078 1.998 RESID 79 (E): HA 5.400 5.400 4.703 0.697 RESID 79 (E): CA 54.316 54.316 55.383 -1.067 RESID 79 (E): CB 34.060 34.060 31.232 2.828 RESID 79 (E): H 9.213 9.213 9.466 -0.253 RESID 80 (S): N 124.627 124.627 123.737 0.890 RESID 80 (S): HA 4.892 4.892 4.544 0.348 RESID 80 (S): CA 54.930 54.930 57.887 -2.957 RESID 80 (S): CB 67.503 67.503 63.654 3.849 RESID 80 (S): H 9.464 9.464 9.220 0.244 RESID 81 (K): N 119.240 119.240 119.871 -0.631 RESID 81 (K): HA 4.000 4.000 4.136 -0.136 RESID 81 (K): CA 59.099 59.099 58.842 0.257 RESID 81 (K): CB 31.721 31.721 32.291 -0.570 RESID 81 (K): H 10.052 10.052 8.211 1.841 RESID 82 (K): N 114.688 114.688 115.301 -0.613 RESID 82 (K): HA 4.365 4.365 4.386 -0.021 RESID 82 (K): CA 56.211 56.211 56.559 -0.348 RESID 82 (K): CB 36.484 36.484 34.468 2.016 RESID 82 (K): H 7.782 7.782 7.906 -0.124 RESID 83 (K): N 118.992 118.992 118.896 0.096 RESID 83 (K): HA 4.749 4.749 4.711 0.038 RESID 83 (K): CA 53.590 53.590 54.221 -0.631 RESID 83 (K): CB 39.218 39.218 35.892 3.326 RESID 83 (K): H 7.962 7.962 7.852 0.110 RESID 84 (I): N 118.513 118.513 120.029 -1.516 RESID 84 (I): HA 4.556 4.556 4.760 -0.204 RESID 84 (I): CA 60.643 60.643 60.417 0.226 RESID 84 (I): CB 39.946 39.946 38.984 0.962 RESID 84 (I): H 7.927 7.927 8.432 -0.505 RESID 85 (A): N 127.327 127.327 129.799 -2.472 RESID 85 (A): HA 5.048 5.048 4.891 0.157 RESID 85 (A): CA 49.316 49.316 49.707 -0.391 RESID 85 (A): CB 24.205 24.205 22.950 1.256 RESID 85 (A): H 9.211 9.211 9.138 0.073 RESID 86 (L): N 122.978 122.978 121.806 1.172 RESID 86 (L): HA 4.554 4.554 5.224 -0.670 RESID 86 (L): CA 53.671 53.671 53.374 0.297 RESID 86 (L): CB 44.396 44.396 45.480 -1.084 RESID 86 (L): H 8.312 8.312 9.147 -0.835 RESID 87 (V): N 127.511 127.511 125.689 1.822 RESID 87 (V): HA 4.244 4.244 4.525 -0.281 RESID 87 (V): CA 60.226 60.226 60.396 -0.170 RESID 87 (V): CB 31.609 31.609 33.350 -1.741 RESID 87 (V): H 9.017 9.017 9.120 -0.103 RESID 88 (H): N 124.227 124.227 127.173 -2.946 RESID 88 (H): HA 4.687 4.687 5.078 -0.391 RESID 88 (H): CA 54.314 54.314 52.950 1.364 RESID 88 (H): CB 33.245 33.245 32.725 0.520 RESID 88 (H): H 8.104 8.104 8.600 -0.496 RESID 89 (L): N 121.992 121.992 128.487 -6.495 RESID 89 (L): HA 5.050 5.050 4.849 0.201 RESID 89 (L): CA 52.983 52.983 53.720 -0.737 RESID 89 (L): CB 46.355 46.355 46.193 0.162 RESID 89 (L): H 8.600 8.600 9.482 -0.882 RESID 90 (E): N 121.551 121.551 127.219 -5.668 RESID 90 (E): HA 5.253 5.253 5.502 -0.249 RESID 90 (E): CA 53.422 53.422 53.854 -0.432 RESID 90 (E): CB 33.238 33.238 32.868 0.370 RESID 90 (E): H 8.816 8.816 9.380 -0.564 RESID 91 (A): N 128.266 128.266 128.867 -0.601 RESID 91 (A): HA 5.385 5.385 5.539 -0.154 RESID 91 (A): CA 49.164 49.164 50.072 -0.908 RESID 91 (A): CB 23.227 23.227 23.606 -0.379 RESID 91 (A): H 9.287 9.287 8.918 0.369 RESID 92 (K): N 121.573 121.573 119.353 2.220 RESID 92 (K): HA 4.884 4.884 5.257 -0.373 RESID 92 (K): CA 54.365 54.365 53.852 0.513 RESID 92 (K): CB 36.427 36.427 35.455 0.972 RESID 92 (K): H 9.160 9.160 8.924 0.236 RESID 93 (E): N 127.022 127.022 125.608 1.414 RESID 93 (E): HA 4.145 4.145 4.326 -0.181 RESID 93 (E): CA 56.227 56.227 56.661 -0.434 RESID 93 (E): CB 30.986 30.986 29.396 1.590 RESID 93 (E): H 8.525 8.525 9.205 -0.680 RESID 94 (S): N 120.676 120.676 120.868 -0.192 RESID 94 (S): HA 4.416 4.416 4.274 0.142 RESID 94 (S): CA 57.241 57.241 58.997 -1.756 RESID 94 (S): CB 63.634 63.634 63.912 -0.278 RESID 94 (S): H 8.877 8.877 8.154 0.723 RESID 95 (K): HA 4.212 4.212 4.150 0.062 RESID 95 (K): CA 56.036 56.036 58.206 -2.170 RESID 95 (K): CB 33.113 33.113 32.423 0.690 RESID 96 (Q): N 118.641 118.641 116.215 2.426 RESID 96 (Q): HA 4.140 4.140 4.265 -0.125 RESID 96 (Q): CA 56.338 56.338 55.788 0.550 RESID 96 (Q): CB 28.958 28.958 29.292 -0.334 RESID 96 (Q): H 8.335 8.335 7.952 0.383 RESID 97 (N): N 116.545 116.545 118.375 -1.830 RESID 97 (N): HA 4.511 4.511 4.470 0.041 RESID 97 (N): CA 53.163 53.163 52.929 0.234 RESID 97 (N): CB 38.370 38.370 38.955 -0.585 RESID 97 (N): H 8.199 8.199 7.848 0.351 RESID 98 (Y): N 119.134 119.134 122.945 -3.811 RESID 98 (Y): HA 4.482 4.482 4.214 0.268 RESID 98 (Y): CA 57.458 57.458 60.266 -2.808 RESID 98 (Y): CB 38.539 38.539 38.515 0.024 RESID 98 (Y): H 7.918 7.918 8.416 -0.498 RESID 99 (Q): N 119.975 119.975 117.115 2.860 RESID 99 (Q): HA 4.440 4.440 4.617 -0.177 RESID 99 (Q): CA 53.092 53.092 53.285 -0.193 RESID 99 (Q): CB 27.891 27.891 28.899 -1.008 RESID 99 (Q): H 7.992 7.992 8.899 -0.907 RESID 100 (P): HA 4.294 4.294 4.586 -0.292 RESID 100 (P): CA 62.415 62.415 62.248 0.167 RESID 100 (P): CB 32.538 32.538 32.056 0.482 RESID 101 (D): N 120.964 120.964 121.555 -0.591 RESID 101 (D): HA 4.654 4.654 4.447 0.207 RESID 101 (D): CA 52.845 52.845 52.666 0.179 RESID 101 (D): CB 42.316 42.316 41.666 0.650 RESID 101 (D): H 8.225 8.225 8.903 -0.678 RESID 102 (F): N 122.913 122.913 125.601 -2.688 RESID 102 (F): HA 4.642 4.642 4.471 0.171 RESID 102 (F): CA 57.341 57.341 58.136 -0.795 RESID 102 (F): CB 38.576 38.576 37.369 1.207 RESID 102 (F): H 9.014 9.014 8.304 0.710 RESID 103 (I): N 117.131 117.131 123.501 -6.370 RESID 103 (I): HA 4.464 4.464 3.755 0.709 RESID 103 (I): CA 60.346 60.346 64.063 -3.717 RESID 103 (I): CB 39.243 39.243 38.495 0.748 RESID 103 (I): H 8.765 8.765 7.948 0.817 RESID 104 (N): N 117.264 117.264 115.147 2.117 RESID 104 (N): HA 4.913 4.913 5.076 -0.163 RESID 104 (N): CA 52.710 52.710 52.393 0.317 RESID 104 (N): CB 41.361 41.361 42.481 -1.120 RESID 104 (N): H 7.441 7.441 8.119 -0.678 RESID 105 (M): N 125.685 125.685 120.134 5.551 RESID 105 (M): HA 5.484 5.484 5.226 0.258 RESID 105 (M): CA 56.071 56.071 55.334 0.737 RESID 105 (M): CB 34.514 34.514 35.079 -0.565 RESID 105 (M): H 9.244 9.244 8.475 0.769 RESID 106 (Y): N 125.856 125.856 120.561 5.295 RESID 106 (Y): HA 5.438 5.438 5.420 0.018 RESID 106 (Y): CA 54.552 54.552 55.214 -0.662 RESID 106 (Y): CB 40.104 40.104 40.973 -0.869 RESID 106 (Y): H 8.893 8.893 8.511 0.382 RESID 107 (V): N 117.033 117.033 119.674 -2.641 RESID 107 (V): HA 4.957 4.957 4.609 0.348 RESID 107 (V): CA 60.008 60.008 61.421 -1.413 RESID 107 (V): CB 35.319 35.319 34.179 1.140 RESID 107 (V): H 9.041 9.041 9.349 -0.308 RESID 108 (D): N 129.995 129.995 127.965 2.030 RESID 108 (D): HA 5.240 5.240 5.053 0.187 RESID 108 (D): CA 52.975 52.975 51.967 1.008 RESID 108 (D): CB 42.245 42.245 42.798 -0.553 RESID 108 (D): H 9.382 9.382 9.382 0.000 RESID 109 (V): N 129.641 129.641 125.479 4.162 RESID 109 (V): HA 4.464 4.464 4.475 -0.011 RESID 109 (V): CA 58.694 58.694 58.464 0.230 RESID 109 (V): CB 33.061 33.061 33.831 -0.770 RESID 109 (V): H 9.181 9.181 8.222 0.959 RESID 110 (P): HA 4.288 4.288 4.265 0.023 RESID 110 (P): CA 64.107 64.107 64.397 -0.290 RESID 110 (P): CB 31.557 31.557 31.858 -0.301 RESID 111 (G): N 112.873 112.873 110.675 2.198 RESID 111 (G): CA 44.872 44.872 45.231 -0.359 RESID 111 (G): H 8.839 8.839 8.612 0.227 RESID 112 (E): N 118.157 118.157 120.606 -2.449 RESID 112 (E): HA 4.858 4.858 4.599 0.259 RESID 112 (E): CA 52.732 52.732 54.830 -2.098 RESID 112 (E): CB 31.513 31.513 31.751 -0.238 RESID 112 (E): H 8.136 8.136 8.007 0.129 RESID 113 (K): N 121.944 121.944 120.920 1.024 RESID 113 (K): HA 4.208 4.208 4.372 -0.164 RESID 113 (K): CA 55.810 55.810 56.168 -0.358 RESID 113 (K): CB 32.157 32.157 33.283 -1.126 RESID 113 (K): H 8.847 8.847 8.335 0.512 RESID 114 (R): N 126.520 126.520 121.612 4.908 RESID 114 (R): HA 4.064 4.064 4.269 -0.205 RESID 114 (R): CA 57.914 57.914 56.454 1.460 RESID 114 (R): CB 30.627 30.627 31.113 -0.486 RESID 114 (R): H 8.539 8.539 8.291 0.248 RESID 115 (Y): N 128.478 128.478 126.037 2.441 RESID 115 (Y): HA 4.671 4.671 4.908 -0.237 RESID 115 (Y): CA 56.519 56.519 57.480 -0.961 RESID 115 (Y): CB 40.193 40.193 42.440 -2.247 RESID 115 (Y): H 8.333 8.333 8.366 -0.033 RESID 116 (Y): N 127.101 127.101 127.608 -0.507 RESID 116 (Y): HA 4.553 4.553 4.709 -0.156 RESID 116 (Y): CA 58.502 58.502 58.111 0.391 RESID 116 (Y): CB 38.842 38.842 37.773 1.069 RESID 116 (Y): H 8.740 8.740 8.547 0.193 RESID 117 (L): N 125.574 125.574 124.643 0.931 RESID 117 (L): HA 4.394 4.394 4.305 0.089 RESID 117 (L): CA 57.384 57.384 56.721 0.663 RESID 117 (L): CB 43.272 43.272 42.865 0.407 RESID 117 (L): H 8.427 8.427 8.399 0.028 RESID 118 (I): N 118.478 118.478 119.089 -0.611 RESID 118 (I): HA 4.199 4.199 4.247 -0.048 RESID 118 (I): CA 60.074 60.074 60.241 -0.167 RESID 118 (I): CB 40.895 40.895 39.888 1.007 RESID 118 (I): H 7.983 7.983 8.400 -0.417 RESID 119 (K): N 127.589 127.589 128.662 -1.073 RESID 119 (K): HA 4.778 4.778 4.634 0.144 RESID 119 (K): CA 53.232 53.232 52.780 0.452 RESID 119 (K): CB 32.581 32.581 31.086 1.495 RESID 119 (K): H 8.550 8.550 8.603 -0.053 RESID 120 (P): HA 4.534 4.534 4.876 -0.342 RESID 120 (P): CA 62.395 62.395 61.976 0.419 RESID 120 (P): CB 32.059 32.059 32.513 -0.454 RESID 121 (K): N 122.191 122.191 119.389 2.802 RESID 121 (K): HA 4.136 4.136 4.079 0.057 RESID 121 (K): CA 55.840 55.840 56.477 -0.637 RESID 121 (K): CB 33.162 33.162 29.727 3.435 RESID 121 (K): H 8.406 8.406 8.373 0.033 RESID 122 (L): N 122.972 122.972 121.072 1.900 RESID 122 (L): HA 4.219 4.219 3.959 0.260 RESID 122 (L): CA 54.494 54.494 54.908 -0.414 RESID 122 (L): CB 41.990 41.990 42.441 -0.451 RESID 122 (L): H 8.158 8.158 8.639 -0.481 RESID 123 (H): N 121.608 121.608 120.887 0.721 RESID 123 (H): HA 4.776 4.776 4.825 -0.049 RESID 123 (H): CA 53.651 53.651 52.884 0.767 RESID 123 (H): CB 30.145 30.145 29.375 0.770 RESID 123 (H): H 8.172 8.172 7.215 0.957 RESID 124 (P): HA 4.085 4.085 4.372 -0.287 RESID 124 (P): CA 62.119 62.119 62.687 -0.568 RESID 124 (P): CB 33.900 33.900 32.660 1.240 RESID 125 (V): N 120.758 120.758 121.494 -0.736 RESID 125 (V): HA 4.085 4.085 3.688 0.397 RESID 125 (V): CA 61.791 61.791 65.046 -3.255 RESID 125 (V): CB 32.635 32.635 31.838 0.797 RESID 125 (V): H 8.361 8.361 8.307 0.054 RESID 126 (S): N 119.450 119.450 114.938 4.512 RESID 126 (S): HA 4.417 4.417 4.380 0.037 RESID 126 (S): CA 57.522 57.522 58.338 -0.816 RESID 126 (S): CB 63.634 63.634 61.523 2.111 RESID 126 (S): H 8.323 8.323 8.311 0.012 N HA C CA CB H RESID 3 (M): -0.465 -0.024 ----- 2.383 3.317 0.166 RESID 4 (G): 1.343 ----- ----- -0.658 ----- 0.366 RESID 5 (S): ----- 0.185 ----- -0.156 2.316 ----- RESID 6 (G): ----- ----- ----- -1.652 ----- ----- RESID 7 (D): 2.779 -0.072 ----- -1.007 0.882 -0.374 RESID 8 (T): 0.517 -0.045 ----- -0.678 -0.626 0.143 RESID 9 (Q): -0.996 -0.097 ----- -0.651 -0.687 -0.912 RESID 10 (L): 0.325 -0.181 ----- -0.061 0.249 -1.487 RESID 11 (F): -2.547 0.170 ----- -1.878 0.142 -1.197 RESID 12 (N): -0.367 -0.326 ----- -1.185 -0.831 0.589 RESID 13 (R): -0.831 -0.170 ----- -0.708 1.376 -0.218 RESID 14 (A): -0.905 0.085 ----- -0.103 1.004 -0.699 RESID 15 (V): -0.402 -0.387 ----- 1.467 0.207 0.329 RESID 16 (S): -3.339 0.033 ----- -1.009 -0.062 -0.416 RESID 17 (M): -3.278 -0.255 ----- -0.030 0.601 -0.170 RESID 18 (V): 3.131 -0.485 ----- 0.515 0.302 -0.355 RESID 19 (E): -6.820 -0.390 ----- -1.193 0.168 -0.029 RESID 20 (K): 0.539 -0.167 ----- 1.163 0.659 -0.379 RESID 21 (N): -0.085 -0.005 ----- 1.004 0.877 -0.186 RESID 22 (K): 0.587 -0.161 ----- -0.499 0.823 0.124 RESID 23 (D): -0.808 -0.082 ----- 0.132 -0.818 -0.190 RESID 24 (I): 0.749 -0.060 ----- -2.147 -2.186 -0.692 RESID 25 (R): -1.966 -0.042 ----- -0.021 0.284 -0.718 RESID 26 (S): -3.309 0.215 ----- -1.191 -0.777 -0.546 RESID 27 (L): 3.494 -0.176 ----- 0.087 0.516 0.061 RESID 28 (L): 0.551 -0.359 ----- -0.520 0.995 -0.564 RESID 29 (Q): 2.445 -0.120 ----- -0.761 -0.248 0.449 RESID 30 (C): -4.779 -0.010 ----- 1.395 2.079 -1.307 RESID 31 (D): -1.083 -0.056 ----- -2.044 -2.401 1.166 RESID 32 (D): 0.842 0.408 ----- -1.372 0.517 -0.720 RESID 33 (G): -3.992 ----- ----- -0.501 ----- -1.264 RESID 34 (I): ----- -0.019 ----- -0.222 -0.584 ----- RESID 35 (T): -3.279 -0.153 ----- 0.854 0.425 -0.020 RESID 36 (G): 0.134 ----- ----- -0.481 ----- 0.229 RESID 37 (K): -2.599 -0.175 ----- -0.841 -0.135 -0.178 RESID 38 (E): 2.205 -0.504 ----- 1.319 -1.716 -0.407 RESID 39 (R): 6.647 -0.212 ----- -0.220 -1.118 0.441 RESID 40 (L): 3.207 -0.263 ----- -0.304 -0.966 0.116 RESID 41 (K): -0.375 -0.092 ----- 0.108 -1.559 -0.473 RESID 42 (A): -2.524 0.271 ----- -0.643 0.882 -0.151 RESID 43 (Y): -3.553 0.034 ----- 0.167 -1.143 -0.999 RESID 44 (G): -0.125 ----- ----- 0.513 ----- -0.040 RESID 45 (E): -3.107 1.047 ----- -1.039 1.682 -0.201 RESID 46 (L): 4.700 -0.307 ----- -0.992 -1.081 0.066 RESID 47 (I): 9.422 -0.138 ----- -1.634 0.196 0.680 RESID 48 (T): 0.645 0.246 ----- -4.297 0.997 -0.132 RESID 49 (N): 3.647 -0.128 ----- 0.572 0.310 0.084 RESID 50 (D): -0.189 0.026 ----- -2.731 0.672 0.146 RESID 51 (K): 1.773 -0.300 ----- -0.881 -1.093 0.301 RESID 52 (W): 0.980 -0.224 ----- -1.668 -0.531 0.039 RESID 53 (T): 5.175 -0.428 ----- -0.462 -0.531 -0.247 RESID 54 (R): 0.837 -0.076 ----- -1.456 0.432 -0.300 RESID 55 (N): 1.682 0.274 ----- -0.592 1.966 -0.337 RESID 56 (R): -0.119 0.444 ----- -2.332 1.107 0.157 RESID 57 (P): ----- -0.240 ----- 0.524 -0.491 ----- RESID 58 (I): 2.254 0.216 ----- -1.800 0.981 -0.055 RESID 59 (V): 4.968 -0.283 ----- 1.014 -0.413 0.138 RESID 60 (S): 2.130 -0.010 ----- -0.094 0.588 0.089 RESID 61 (T): -1.010 0.352 ----- -0.504 1.268 -0.016 RESID 62 (K): -4.397 1.004 ----- -1.523 3.552 0.541 RESID 63 (K): -4.304 -0.021 ----- -0.386 0.839 0.059 RESID 64 (L): -1.764 0.178 ----- -0.238 -0.091 0.004 RESID 65 (D): -3.771 -0.375 ----- -0.575 -1.961 -0.276 RESID 66 (K): -1.670 0.051 ----- -0.631 -0.374 -0.336 RESID 67 (E): -1.306 0.166 ----- -1.481 -0.075 0.053 RESID 68 (G): 2.676 ----- ----- -0.569 ----- -0.439 RESID 69 (R): 1.885 -0.392 ----- 0.997 -0.680 0.904 RESID 70 (T): -0.657 -0.099 ----- 0.310 -0.324 0.014 RESID 71 (H): 0.321 0.139 ----- -2.846 -0.029 -0.382 RESID 72 (H): -3.708 0.287 ----- -0.668 3.122 -0.399 RESID 73 (Y): -5.219 0.301 ----- -1.570 0.491 0.082 RESID 74 (M): -0.789 -0.696 ----- 0.213 0.884 -0.275 RESID 75 (R): -0.719 -0.096 ----- -1.023 0.978 -0.484 RESID 76 (F): -3.002 -0.109 ----- -0.487 -2.240 -0.649 RESID 77 (H): -1.303 -0.249 ----- 1.127 -1.199 -0.071 RESID 78 (V): -4.062 -0.053 ----- 0.568 -0.251 -1.524 RESID 79 (E): 1.998 0.697 ----- -1.067 2.828 -0.253 RESID 80 (S): 0.890 0.348 ----- -2.957 3.849 0.244 RESID 81 (K): -0.631 -0.136 ----- 0.257 -0.570 1.841 RESID 82 (K): -0.613 -0.021 ----- -0.348 2.016 -0.124 RESID 83 (K): 0.096 0.038 ----- -0.631 3.326 0.110 RESID 84 (I): -1.516 -0.204 ----- 0.226 0.962 -0.505 RESID 85 (A): -2.472 0.157 ----- -0.391 1.256 0.073 RESID 86 (L): 1.172 -0.670 ----- 0.297 -1.084 -0.835 RESID 87 (V): 1.822 -0.281 ----- -0.170 -1.741 -0.103 RESID 88 (H): -2.946 -0.391 ----- 1.364 0.520 -0.496 RESID 89 (L): -6.495 0.201 ----- -0.737 0.162 -0.882 RESID 90 (E): -5.668 -0.249 ----- -0.432 0.370 -0.564 RESID 91 (A): -0.601 -0.154 ----- -0.908 -0.379 0.369 RESID 92 (K): 2.220 -0.373 ----- 0.513 0.972 0.236 RESID 93 (E): 1.414 -0.181 ----- -0.434 1.590 -0.680 RESID 94 (S): -0.192 0.142 ----- -1.756 -0.278 0.723 RESID 95 (K): ----- 0.062 ----- -2.170 0.690 ----- RESID 96 (Q): 2.426 -0.125 ----- 0.550 -0.334 0.383 RESID 97 (N): -1.830 0.041 ----- 0.234 -0.585 0.351 RESID 98 (Y): -3.811 0.268 ----- -2.808 0.024 -0.498 RESID 99 (Q): 2.860 -0.177 ----- -0.193 -1.008 -0.907 RESID 100 (P): ----- -0.292 ----- 0.167 0.482 ----- RESID 101 (D): -0.591 0.207 ----- 0.179 0.650 -0.678 RESID 102 (F): -2.688 0.171 ----- -0.795 1.207 0.710 RESID 103 (I): -6.370 0.709 ----- -3.717 0.748 0.817 RESID 104 (N): 2.117 -0.163 ----- 0.317 -1.120 -0.678 RESID 105 (M): 5.551 0.258 ----- 0.737 -0.565 0.769 RESID 106 (Y): 5.295 0.018 ----- -0.662 -0.869 0.382 RESID 107 (V): -2.641 0.348 ----- -1.413 1.140 -0.308 RESID 108 (D): 2.030 0.187 ----- 1.008 -0.553 0.000 RESID 109 (V): 4.162 -0.011 ----- 0.230 -0.770 0.959 RESID 110 (P): ----- 0.023 ----- -0.290 -0.301 ----- RESID 111 (G): 2.198 ----- ----- -0.359 ----- 0.227 RESID 112 (E): -2.449 0.259 ----- -2.098 -0.238 0.129 RESID 113 (K): 1.024 -0.164 ----- -0.358 -1.126 0.512 RESID 114 (R): 4.908 -0.205 ----- 1.460 -0.486 0.248 RESID 115 (Y): 2.441 -0.237 ----- -0.961 -2.247 -0.033 RESID 116 (Y): -0.507 -0.156 ----- 0.391 1.069 0.193 RESID 117 (L): 0.931 0.089 ----- 0.663 0.407 0.028 RESID 118 (I): -0.611 -0.048 ----- -0.167 1.007 -0.417 RESID 119 (K): -1.073 0.144 ----- 0.452 1.495 -0.053 RESID 120 (P): ----- -0.342 ----- 0.419 -0.454 ----- RESID 121 (K): 2.802 0.057 ----- -0.637 3.435 0.033 RESID 122 (L): 1.900 0.260 ----- -0.414 -0.451 -0.481 RESID 123 (H): 0.721 -0.049 ----- 0.767 0.770 0.957 RESID 124 (P): ----- -0.287 ----- -0.568 1.240 ----- RESID 125 (V): -0.736 0.397 ----- -3.255 0.797 0.054 RESID 126 (S): 4.512 0.037 ----- -0.816 2.111 0.012 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 116 Average Difference: 0.081 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 132 Average Difference: -0.010 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 125 Average Difference: 0.483 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 118 Average Difference: -0.276 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 116 Average Difference: 0.101 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.716 -1.901 RESID 2 (A): HA 4.293 4.293 4.349 -0.056 RESID 2 (A): CA 52.085 52.085 53.661 -1.576 RESID 2 (A): CB 19.067 19.067 19.203 -0.136 RESID 2 (A): H 8.102 8.102 8.914 -0.812 RESID 3 (M): N 119.897 119.897 116.223 3.674 RESID 3 (M): HA 4.401 4.401 4.077 0.324 RESID 3 (M): CA 55.339 55.339 57.091 -1.752 RESID 3 (M): CB 32.938 32.938 31.983 0.956 RESID 3 (M): H 8.501 8.501 8.230 0.271 RESID 4 (G): N 110.174 110.174 106.474 3.700 RESID 4 (G): CA 44.706 44.706 44.545 0.161 RESID 4 (G): H 8.498 8.498 8.505 -0.007 RESID 5 (S): HA 4.368 4.368 4.621 -0.253 RESID 5 (S): CA 58.467 58.467 59.869 -1.402 RESID 5 (S): CB 63.530 63.530 62.886 0.644 RESID 6 (G): CA 45.983 45.983 48.085 -2.102 RESID 7 (D): N 122.649 122.649 121.276 1.373 RESID 7 (D): HA 4.375 4.375 4.545 -0.170 RESID 7 (D): CA 56.523 56.523 57.378 -0.855 RESID 7 (D): CB 40.235 40.235 39.531 0.704 RESID 7 (D): H 8.457 8.457 8.677 -0.220 RESID 8 (T): N 116.751 116.751 117.638 -0.887 RESID 8 (T): HA 3.853 3.853 4.099 -0.246 RESID 8 (T): CA 66.104 66.104 67.090 -0.986 RESID 8 (T): CB 68.047 68.047 68.375 -0.328 RESID 8 (T): H 8.128 8.128 8.090 0.038 RESID 9 (Q): N 120.186 120.186 121.224 -1.038 RESID 9 (Q): HA 4.038 4.038 4.112 -0.074 RESID 9 (Q): CA 58.699 58.699 59.614 -0.915 RESID 9 (Q): CB 28.100 28.100 28.687 -0.587 RESID 9 (Q): H 7.831 7.831 8.980 -1.149 RESID 10 (L): N 120.735 120.735 120.433 0.302 RESID 10 (L): HA 3.917 3.917 4.185 -0.268 RESID 10 (L): CA 58.126 58.126 58.202 -0.076 RESID 10 (L): CB 41.935 41.935 41.799 0.136 RESID 10 (L): H 7.670 7.670 8.779 -1.109 RESID 11 (F): N 117.802 117.802 120.644 -2.842 RESID 11 (F): HA 3.821 3.821 3.858 -0.037 RESID 11 (F): CA 60.224 60.224 62.137 -1.913 RESID 11 (F): CB 38.798 38.798 38.815 -0.017 RESID 11 (F): H 7.939 7.939 9.306 -1.367 RESID 12 (N): N 117.152 117.152 118.249 -1.097 RESID 12 (N): HA 3.868 3.868 4.168 -0.300 RESID 12 (N): CA 55.410 55.410 56.441 -1.031 RESID 12 (N): CB 37.188 37.188 37.824 -0.636 RESID 12 (N): H 8.562 8.562 8.736 -0.174 RESID 13 (R): N 119.825 119.825 121.360 -1.535 RESID 13 (R): HA 3.914 3.914 4.138 -0.224 RESID 13 (R): CA 58.623 58.623 59.654 -1.032 RESID 13 (R): CB 31.719 31.719 30.421 1.298 RESID 13 (R): H 8.006 8.006 8.726 -0.720 RESID 14 (A): N 122.749 122.749 122.749 0.000 RESID 14 (A): HA 3.938 3.938 3.945 -0.007 RESID 14 (A): CA 54.976 54.976 55.059 -0.083 RESID 14 (A): CB 19.446 19.446 18.730 0.716 RESID 14 (A): H 8.163 8.163 8.665 -0.502 RESID 15 (V): N 118.460 118.460 119.175 -0.715 RESID 15 (V): HA 3.219 3.219 3.672 -0.453 RESID 15 (V): CA 66.611 66.611 64.965 1.646 RESID 15 (V): CB 30.889 30.889 30.778 0.111 RESID 15 (V): H 8.718 8.718 8.397 0.321 RESID 16 (S): N 113.102 113.102 116.323 -3.221 RESID 16 (S): HA 4.144 4.144 4.094 0.050 RESID 16 (S): CA 60.888 60.888 61.975 -1.087 RESID 16 (S): CB 62.503 62.503 62.554 -0.051 RESID 16 (S): H 7.243 7.243 8.265 -1.022 RESID 17 (M): N 117.447 117.447 121.026 -3.579 RESID 17 (M): HA 3.875 3.875 4.146 -0.271 RESID 17 (M): CA 58.575 58.575 58.624 -0.049 RESID 17 (M): CB 33.489 33.489 32.747 0.742 RESID 17 (M): H 7.232 7.232 7.480 -0.248 RESID 18 (V): N 117.842 117.842 115.716 2.126 RESID 18 (V): HA 3.357 3.357 3.734 -0.377 RESID 18 (V): CA 66.065 66.065 65.856 0.209 RESID 18 (V): CB 31.686 31.686 31.361 0.325 RESID 18 (V): H 7.678 7.678 7.854 -0.176 RESID 19 (E): N 113.150 113.150 119.397 -6.247 RESID 19 (E): HA 3.618 3.618 3.983 -0.365 RESID 19 (E): CA 58.198 58.198 59.368 -1.170 RESID 19 (E): CB 29.786 29.786 29.684 0.102 RESID 19 (E): H 8.378 8.378 8.297 0.081 RESID 20 (K): N 114.076 114.076 113.318 0.758 RESID 20 (K): HA 4.243 4.243 4.368 -0.125 RESID 20 (K): CA 55.725 55.725 54.754 0.971 RESID 20 (K): CB 33.032 33.032 32.522 0.510 RESID 20 (K): H 7.072 7.072 7.559 -0.487 RESID 21 (N): N 121.025 121.025 121.693 -0.668 RESID 21 (N): HA 4.555 4.555 4.550 0.005 RESID 21 (N): CA 53.766 53.766 52.873 0.893 RESID 21 (N): CB 39.835 39.835 38.591 1.244 RESID 21 (N): H 7.230 7.230 7.529 -0.299 RESID 22 (K): N 128.112 128.112 127.826 0.286 RESID 22 (K): HA 3.698 3.698 3.830 -0.132 RESID 22 (K): CA 59.519 59.519 59.546 -0.027 RESID 22 (K): CB 32.140 32.140 31.167 0.973 RESID 22 (K): H 8.846 8.846 8.696 0.150 RESID 23 (D): N 120.250 120.250 119.936 0.314 RESID 23 (D): HA 4.297 4.297 4.316 -0.019 RESID 23 (D): CA 56.787 56.787 57.536 -0.749 RESID 23 (D): CB 39.444 39.444 40.540 -1.096 RESID 23 (D): H 7.731 7.731 8.674 -0.943 RESID 24 (I): N 121.988 121.988 120.558 1.430 RESID 24 (I): HA 3.219 3.219 3.404 -0.185 RESID 24 (I): CA 63.375 63.375 65.113 -1.738 RESID 24 (I): CB 35.424 35.424 37.702 -2.278 RESID 24 (I): H 8.431 8.431 7.340 1.091 RESID 25 (R): N 118.181 118.181 120.253 -2.072 RESID 25 (R): HA 3.810 3.810 3.877 -0.067 RESID 25 (R): CA 60.546 60.546 60.395 0.151 RESID 25 (R): CB 30.205 30.205 29.946 0.259 RESID 25 (R): H 8.206 8.206 8.857 -0.651 RESID 26 (S): N 112.549 112.549 115.363 -2.814 RESID 26 (S): HA 4.373 4.373 4.165 0.208 RESID 26 (S): CA 61.040 61.040 62.212 -1.172 RESID 26 (S): CB 62.096 62.096 62.849 -0.753 RESID 26 (S): H 7.518 7.518 8.156 -0.638 RESID 27 (L): N 125.275 125.275 122.205 3.070 RESID 27 (L): HA 4.013 4.013 4.017 -0.004 RESID 27 (L): CA 57.652 57.652 57.762 -0.110 RESID 27 (L): CB 42.548 42.548 42.042 0.506 RESID 27 (L): H 8.050 8.050 7.781 0.269 RESID 28 (L): N 114.725 114.725 114.649 0.076 RESID 28 (L): HA 3.863 3.863 4.234 -0.371 RESID 28 (L): CA 54.299 54.299 54.705 -0.406 RESID 28 (L): CB 42.874 42.874 41.654 1.220 RESID 28 (L): H 8.010 8.010 8.612 -0.602 RESID 29 (Q): N 116.444 116.444 114.032 2.412 RESID 29 (Q): HA 3.854 3.854 3.941 -0.087 RESID 29 (Q): CA 55.652 55.652 56.301 -0.649 RESID 29 (Q): CB 25.300 25.300 25.203 0.097 RESID 29 (Q): H 7.972 7.972 7.821 0.151 RESID 30 (C): N 116.363 116.363 120.248 -3.885 RESID 30 (C): HA 4.133 4.133 4.107 0.026 RESID 30 (C): CA 61.559 61.559 59.876 1.683 RESID 30 (C): CB 27.701 27.701 25.944 1.757 RESID 30 (C): H 7.847 7.847 8.469 -0.622 RESID 31 (D): N 125.091 125.091 125.036 0.055 RESID 31 (D): HA 4.598 4.598 4.683 -0.085 RESID 31 (D): CA 52.428 52.428 54.475 -2.047 RESID 31 (D): CB 39.156 39.156 41.953 -2.797 RESID 31 (D): H 9.918 9.918 8.691 1.227 RESID 32 (D): N 124.593 124.593 121.119 3.474 RESID 32 (D): HA 5.131 5.131 4.989 0.142 RESID 32 (D): CA 52.190 52.190 53.352 -1.162 RESID 32 (D): CB 41.542 41.542 43.882 -2.340 RESID 32 (D): H 7.532 7.532 8.368 -0.836 RESID 33 (G): N 109.888 109.888 113.254 -3.366 RESID 33 (G): CA 44.840 44.840 45.637 -0.797 RESID 33 (G): H 7.912 7.912 9.152 -1.240 RESID 34 (I): HA 3.978 3.978 4.137 -0.159 RESID 34 (I): CA 63.210 63.210 63.301 -0.091 RESID 34 (I): CB 38.027 38.027 38.017 0.010 RESID 35 (T): N 109.823 109.823 111.994 -2.171 RESID 35 (T): HA 4.291 4.291 4.543 -0.252 RESID 35 (T): CA 61.511 61.511 60.635 0.876 RESID 35 (T): CB 68.374 68.374 68.842 -0.468 RESID 35 (T): H 7.995 7.995 7.966 0.029 RESID 36 (G): N 109.916 109.916 109.684 0.232 RESID 36 (G): CA 44.282 44.282 44.786 -0.504 RESID 36 (G): H 7.564 7.564 7.357 0.207 RESID 37 (K): N 119.833 119.833 121.074 -1.241 RESID 37 (K): HA 4.442 4.442 4.788 -0.346 RESID 37 (K): CA 54.520 54.520 55.388 -0.868 RESID 37 (K): CB 33.208 33.208 34.161 -0.953 RESID 37 (K): H 8.236 8.236 8.386 -0.150 RESID 38 (E): N 125.697 125.697 123.174 2.523 RESID 38 (E): HA 3.907 3.907 4.372 -0.465 RESID 38 (E): CA 56.731 56.731 55.980 0.751 RESID 38 (E): CB 29.779 29.779 31.501 -1.722 RESID 38 (E): H 8.175 8.175 8.728 -0.553 RESID 39 (R): N 128.738 128.738 121.492 7.246 RESID 39 (R): HA 4.260 4.260 4.523 -0.263 RESID 39 (R): CA 55.343 55.343 54.830 0.513 RESID 39 (R): CB 29.529 29.529 31.043 -1.514 RESID 39 (R): H 8.920 8.920 8.578 0.342 RESID 40 (L): N 127.659 127.659 124.844 2.815 RESID 40 (L): HA 4.488 4.488 4.619 -0.131 RESID 40 (L): CA 53.848 53.848 55.198 -1.350 RESID 40 (L): CB 42.333 42.333 42.492 -0.159 RESID 40 (L): H 8.670 8.670 8.502 0.168 RESID 41 (K): N 121.136 121.136 123.133 -1.997 RESID 41 (K): HA 4.647 4.647 4.700 -0.053 RESID 41 (K): CA 55.062 55.062 54.756 0.306 RESID 41 (K): CB 35.064 35.064 36.766 -1.702 RESID 41 (K): H 8.273 8.273 8.241 0.032 RESID 42 (A): N 123.758 123.758 124.949 -1.191 RESID 42 (A): HA 5.605 5.605 5.242 0.363 RESID 42 (A): CA 50.529 50.529 50.975 -0.446 RESID 42 (A): CB 22.577 22.577 21.969 0.608 RESID 42 (A): H 8.488 8.488 8.466 0.022 RESID 43 (Y): N 116.716 116.716 119.749 -3.033 RESID 43 (Y): HA 4.758 4.758 4.850 -0.092 RESID 43 (Y): CA 55.975 55.975 55.900 0.075 RESID 43 (Y): CB 38.409 38.409 39.519 -1.110 RESID 43 (Y): H 8.123 8.123 9.075 -0.952 RESID 44 (G): N 106.591 106.591 106.859 -0.268 RESID 44 (G): CA 45.172 45.172 44.758 0.414 RESID 44 (G): H 8.663 8.663 8.696 -0.033 RESID 45 (E): N 118.850 118.850 123.645 -4.795 RESID 45 (E): HA 4.310 4.310 3.911 0.399 RESID 45 (E): CA 56.286 56.286 57.167 -0.881 RESID 45 (E): CB 31.304 31.304 28.536 2.768 RESID 45 (E): H 8.287 8.287 8.659 -0.372 RESID 46 (L): N 124.692 124.692 124.549 0.143 RESID 46 (L): HA 4.361 4.361 3.816 0.545 RESID 46 (L): CA 54.967 54.967 57.767 -2.800 RESID 46 (L): CB 41.980 41.980 41.129 0.851 RESID 46 (L): H 9.010 9.010 8.596 0.414 RESID 47 (I): N 123.302 123.302 115.119 8.183 RESID 47 (I): HA 4.272 4.272 3.733 0.539 RESID 47 (I): CA 60.399 60.399 64.065 -3.666 RESID 47 (I): CB 38.676 38.676 35.958 2.718 RESID 47 (I): H 8.407 8.407 8.067 0.340 RESID 48 (T): N 117.749 117.749 116.931 0.818 RESID 48 (T): HA 4.330 4.330 3.831 0.499 RESID 48 (T): CA 61.234 61.234 66.763 -5.529 RESID 48 (T): CB 69.327 69.327 68.487 0.840 RESID 48 (T): H 8.183 8.183 7.439 0.744 RESID 49 (N): N 120.102 120.102 117.571 2.531 RESID 49 (N): HA 4.585 4.585 4.462 0.123 RESID 49 (N): CA 53.193 53.193 53.931 -0.738 RESID 49 (N): CB 38.261 38.261 38.047 0.214 RESID 49 (N): H 8.418 8.418 8.097 0.321 RESID 50 (D): N 119.783 119.783 120.093 -0.310 RESID 50 (D): HA 4.454 4.454 4.318 0.136 RESID 50 (D): CA 53.950 53.950 56.433 -2.483 RESID 50 (D): CB 41.231 41.231 40.467 0.764 RESID 50 (D): H 8.096 8.096 7.790 0.306 RESID 51 (K): N 120.547 120.547 117.394 3.153 RESID 51 (K): HA 4.017 4.017 4.504 -0.487 RESID 51 (K): CA 56.633 56.633 56.964 -0.331 RESID 51 (K): CB 32.052 32.052 33.986 -1.934 RESID 51 (K): H 8.173 8.173 7.920 0.253 RESID 52 (W): N 120.062 120.062 117.249 2.813 RESID 52 (W): HA 4.617 4.617 5.054 -0.437 RESID 52 (W): CA 57.045 57.045 56.001 1.044 RESID 52 (W): CB 29.251 29.251 29.563 -0.312 RESID 52 (W): H 8.094 8.094 7.671 0.423 RESID 53 (T): N 115.770 115.770 116.441 -0.671 RESID 53 (T): HA 4.262 4.262 3.179 1.083 RESID 53 (T): CA 61.625 61.625 64.350 -2.725 RESID 53 (T): CB 69.153 69.153 68.195 0.958 RESID 53 (T): H 7.789 7.789 7.026 0.763 RESID 54 (R): N 122.136 122.136 121.241 0.895 RESID 54 (R): HA 4.133 4.133 3.710 0.423 RESID 54 (R): CA 56.038 56.038 57.722 -1.685 RESID 54 (R): CB 30.441 30.441 28.774 1.667 RESID 54 (R): H 8.191 8.191 8.335 -0.144 RESID 55 (N): N 117.842 117.842 116.898 0.944 RESID 55 (N): HA 4.713 4.713 4.399 0.314 RESID 55 (N): CA 52.873 52.873 55.606 -2.733 RESID 55 (N): CB 38.769 38.769 38.743 0.026 RESID 55 (N): H 8.205 8.205 8.503 -0.298 RESID 56 (R): N 121.615 121.615 118.947 2.668 RESID 56 (R): HA 4.542 4.542 4.927 -0.385 RESID 56 (R): CA 53.765 53.765 53.157 0.608 RESID 56 (R): CB 30.009 30.009 30.936 -0.927 RESID 56 (R): H 8.246 8.246 7.875 0.371 RESID 57 (P): HA 4.273 4.273 4.547 -0.274 RESID 57 (P): CA 62.424 62.424 61.472 0.952 RESID 57 (P): CB 31.987 31.987 32.645 -0.658 RESID 58 (I): N 122.700 122.700 119.981 2.719 RESID 58 (I): HA 4.089 4.089 4.078 0.011 RESID 58 (I): CA 60.655 60.655 62.426 -1.771 RESID 58 (I): CB 37.111 37.111 36.087 1.024 RESID 58 (I): H 8.098 8.098 8.255 -0.157 RESID 59 (V): N 124.097 124.097 119.010 5.087 RESID 59 (V): HA 4.549 4.549 4.602 -0.053 RESID 59 (V): CA 59.613 59.613 59.203 0.410 RESID 59 (V): CB 34.980 34.980 35.028 -0.048 RESID 59 (V): H 8.167 8.167 8.686 -0.519 RESID 60 (S): N 119.752 119.752 117.429 2.323 RESID 60 (S): HA 5.136 5.136 5.162 -0.026 RESID 60 (S): CA 56.467 56.467 56.970 -0.503 RESID 60 (S): CB 64.890 64.890 63.596 1.294 RESID 60 (S): H 8.592 8.592 8.534 0.058 RESID 61 (T): N 117.559 117.559 118.854 -1.295 RESID 61 (T): HA 4.576 4.576 4.259 0.317 RESID 61 (T): CA 61.348 61.348 61.924 -0.576 RESID 61 (T): CB 70.276 70.276 68.914 1.362 RESID 61 (T): H 9.214 9.214 8.683 0.531 RESID 62 (K): N 123.743 123.743 126.193 -2.450 RESID 62 (K): HA 5.507 5.507 4.748 0.759 RESID 62 (K): CA 54.843 54.843 56.894 -2.051 RESID 62 (K): CB 35.211 35.211 33.201 2.010 RESID 62 (K): H 8.687 8.687 8.205 0.482 RESID 63 (K): N 121.218 121.218 122.396 -1.178 RESID 63 (K): HA 4.595 4.595 4.630 -0.035 RESID 63 (K): CA 54.760 54.760 54.792 -0.032 RESID 63 (K): CB 36.712 36.712 36.030 0.682 RESID 63 (K): H 8.797 8.797 8.682 0.115 RESID 64 (L): N 124.605 124.605 124.855 -0.250 RESID 64 (L): HA 4.920 4.920 4.815 0.105 RESID 64 (L): CA 53.797 53.797 53.591 0.206 RESID 64 (L): CB 43.553 43.553 41.701 1.852 RESID 64 (L): H 8.604 8.604 8.666 -0.062 RESID 65 (D): N 122.577 122.577 127.662 -5.085 RESID 65 (D): HA 4.664 4.664 4.815 -0.151 RESID 65 (D): CA 51.824 51.824 53.356 -1.532 RESID 65 (D): CB 41.277 41.277 42.849 -1.573 RESID 65 (D): H 8.455 8.455 9.268 -0.813 RESID 66 (K): N 117.718 117.718 123.403 -5.685 RESID 66 (K): HA 4.052 4.052 3.875 0.177 RESID 66 (K): CA 58.116 58.116 59.402 -1.286 RESID 66 (K): CB 31.677 31.677 31.287 0.390 RESID 66 (K): H 8.339 8.339 8.826 -0.487 RESID 67 (E): N 118.253 118.253 118.428 -0.175 RESID 67 (E): HA 4.323 4.323 4.228 0.095 RESID 67 (E): CA 56.018 56.018 56.606 -0.588 RESID 67 (E): CB 29.587 29.587 29.925 -0.338 RESID 67 (E): H 8.096 8.096 8.262 -0.166 RESID 68 (G): N 107.960 107.960 106.885 1.075 RESID 68 (G): CA 45.213 45.213 44.957 0.256 RESID 68 (G): H 8.168 8.168 8.647 -0.479 RESID 69 (R): N 121.436 121.436 119.337 2.099 RESID 69 (R): HA 4.482 4.482 5.132 -0.650 RESID 69 (R): CA 54.229 54.229 53.098 1.131 RESID 69 (R): CB 30.399 30.399 33.578 -3.179 RESID 69 (R): H 8.590 8.590 7.669 0.921 RESID 70 (T): N 120.709 120.709 119.932 0.777 RESID 70 (T): HA 4.298 4.298 5.019 -0.721 RESID 70 (T): CA 64.365 64.365 62.693 1.672 RESID 70 (T): CB 68.832 68.832 69.354 -0.522 RESID 70 (T): H 8.822 8.822 8.327 0.495 RESID 71 (H): N 127.496 127.496 127.493 0.003 RESID 71 (H): HA 5.138 5.138 4.737 0.401 RESID 71 (H): CA 53.948 53.948 55.576 -1.628 RESID 71 (H): CB 31.791 31.791 31.395 0.396 RESID 71 (H): H 9.384 9.384 9.654 -0.270 RESID 72 (H): N 121.684 121.684 127.211 -5.527 RESID 72 (H): HA 5.094 5.094 4.752 0.342 RESID 72 (H): CA 54.390 54.390 55.237 -0.847 RESID 72 (H): CB 33.961 33.961 31.321 2.640 RESID 72 (H): H 9.076 9.076 9.435 -0.359 RESID 73 (Y): N 121.287 121.287 124.837 -3.550 RESID 73 (Y): HA 5.305 5.305 4.897 0.408 RESID 73 (Y): CA 56.017 56.017 57.295 -1.278 RESID 73 (Y): CB 39.479 39.479 38.596 0.883 RESID 73 (Y): H 9.305 9.305 9.217 0.088 RESID 74 (M): N 124.078 124.078 124.820 -0.742 RESID 74 (M): HA 4.867 4.867 5.449 -0.582 RESID 74 (M): CA 54.701 54.701 54.515 0.186 RESID 74 (M): CB 38.007 38.007 36.554 1.453 RESID 74 (M): H 8.761 8.761 8.932 -0.171 RESID 75 (R): N 123.962 123.962 124.696 -0.734 RESID 75 (R): HA 5.471 5.471 5.358 0.113 RESID 75 (R): CA 53.340 53.340 54.651 -1.312 RESID 75 (R): CB 34.441 34.441 33.678 0.763 RESID 75 (R): H 8.427 8.427 8.554 -0.127 RESID 76 (F): N 114.935 114.935 116.384 -1.449 RESID 76 (F): HA 4.621 4.621 5.099 -0.478 RESID 76 (F): CA 55.856 55.856 56.566 -0.710 RESID 76 (F): CB 39.167 39.167 41.287 -2.120 RESID 76 (F): H 8.296 8.296 8.774 -0.478 RESID 77 (H): N 117.830 117.830 118.590 -0.760 RESID 77 (H): HA 5.451 5.451 5.637 -0.186 RESID 77 (H): CA 54.767 54.767 55.677 -0.910 RESID 77 (H): CB 31.102 31.102 32.748 -1.646 RESID 77 (H): H 9.190 9.190 9.603 -0.413 RESID 78 (V): N 114.372 114.372 117.880 -3.508 RESID 78 (V): HA 5.110 5.110 5.086 0.024 RESID 78 (V): CA 59.653 59.653 59.117 0.536 RESID 78 (V): CB 35.073 35.073 35.700 -0.627 RESID 78 (V): H 7.860 7.860 9.322 -1.462 RESID 79 (E): N 126.076 126.076 124.276 1.800 RESID 79 (E): HA 5.400 5.400 4.864 0.536 RESID 79 (E): CA 54.316 54.316 55.401 -1.085 RESID 79 (E): CB 34.060 34.060 31.424 2.636 RESID 79 (E): H 9.213 9.213 9.298 -0.085 RESID 80 (S): N 124.627 124.627 123.707 0.920 RESID 80 (S): HA 4.892 4.892 4.475 0.417 RESID 80 (S): CA 54.930 54.930 58.025 -3.095 RESID 80 (S): CB 67.503 67.503 63.758 3.745 RESID 80 (S): H 9.464 9.464 9.295 0.169 RESID 81 (K): N 119.240 119.240 119.796 -0.556 RESID 81 (K): HA 4.000 4.000 4.135 -0.135 RESID 81 (K): CA 59.099 59.099 58.594 0.505 RESID 81 (K): CB 31.721 31.721 32.555 -0.834 RESID 81 (K): H 10.052 10.052 8.270 1.782 RESID 82 (K): N 114.688 114.688 114.218 0.470 RESID 82 (K): HA 4.365 4.365 4.458 -0.093 RESID 82 (K): CA 56.211 56.211 55.659 0.552 RESID 82 (K): CB 36.484 36.484 34.381 2.103 RESID 82 (K): H 7.782 7.782 7.799 -0.017 RESID 83 (K): N 118.992 118.992 118.877 0.115 RESID 83 (K): HA 4.749 4.749 4.689 0.060 RESID 83 (K): CA 53.590 53.590 54.512 -0.922 RESID 83 (K): CB 39.218 39.218 36.349 2.869 RESID 83 (K): H 7.962 7.962 7.775 0.187 RESID 84 (I): N 118.513 118.513 120.747 -2.234 RESID 84 (I): HA 4.556 4.556 4.830 -0.274 RESID 84 (I): CA 60.643 60.643 60.440 0.203 RESID 84 (I): CB 39.946 39.946 39.038 0.908 RESID 84 (I): H 7.927 7.927 8.584 -0.657 RESID 85 (A): N 127.327 127.327 130.301 -2.974 RESID 85 (A): HA 5.048 5.048 5.056 -0.008 RESID 85 (A): CA 49.316 49.316 49.829 -0.513 RESID 85 (A): CB 24.205 24.205 22.490 1.715 RESID 85 (A): H 9.211 9.211 9.181 0.030 RESID 86 (L): N 122.978 122.978 122.705 0.273 RESID 86 (L): HA 4.554 4.554 4.417 0.137 RESID 86 (L): CA 53.671 53.671 53.197 0.474 RESID 86 (L): CB 44.396 44.396 44.882 -0.486 RESID 86 (L): H 8.312 8.312 9.019 -0.707 RESID 87 (V): N 127.511 127.511 126.991 0.520 RESID 87 (V): HA 4.244 4.244 4.505 -0.261 RESID 87 (V): CA 60.226 60.226 60.393 -0.167 RESID 87 (V): CB 31.609 31.609 33.376 -1.767 RESID 87 (V): H 9.017 9.017 9.014 0.003 RESID 88 (H): N 124.227 124.227 127.197 -2.970 RESID 88 (H): HA 4.687 4.687 4.790 -0.103 RESID 88 (H): CA 54.314 54.314 52.958 1.356 RESID 88 (H): CB 33.245 33.245 32.208 1.037 RESID 88 (H): H 8.104 8.104 8.810 -0.706 RESID 89 (L): N 121.992 121.992 128.966 -6.974 RESID 89 (L): HA 5.050 5.050 4.966 0.084 RESID 89 (L): CA 52.983 52.983 53.367 -0.384 RESID 89 (L): CB 46.355 46.355 46.128 0.227 RESID 89 (L): H 8.600 8.600 9.439 -0.839 RESID 90 (E): N 121.551 121.551 125.430 -3.879 RESID 90 (E): HA 5.253 5.253 5.739 -0.486 RESID 90 (E): CA 53.422 53.422 54.425 -1.003 RESID 90 (E): CB 33.238 33.238 33.428 -0.190 RESID 90 (E): H 8.816 8.816 9.361 -0.545 RESID 91 (A): N 128.266 128.266 127.481 0.785 RESID 91 (A): HA 5.385 5.385 5.573 -0.188 RESID 91 (A): CA 49.164 49.164 49.954 -0.790 RESID 91 (A): CB 23.227 23.227 23.214 0.013 RESID 91 (A): H 9.287 9.287 8.671 0.616 RESID 92 (K): N 121.573 121.573 119.407 2.166 RESID 92 (K): HA 4.884 4.884 5.582 -0.698 RESID 92 (K): CA 54.365 54.365 53.890 0.475 RESID 92 (K): CB 36.427 36.427 36.123 0.304 RESID 92 (K): H 9.160 9.160 9.052 0.108 RESID 93 (E): N 127.022 127.022 124.969 2.053 RESID 93 (E): HA 4.145 4.145 4.369 -0.224 RESID 93 (E): CA 56.227 56.227 56.020 0.207 RESID 93 (E): CB 30.986 30.986 30.537 0.449 RESID 93 (E): H 8.525 8.525 8.882 -0.357 RESID 94 (S): N 120.676 120.676 121.504 -0.828 RESID 94 (S): HA 4.416 4.416 4.012 0.404 RESID 94 (S): CA 57.241 57.241 62.233 -4.992 RESID 94 (S): CB 63.634 63.634 63.410 0.224 RESID 94 (S): H 8.877 8.877 8.964 -0.087 RESID 95 (K): HA 4.212 4.212 4.617 -0.405 RESID 95 (K): CA 56.036 56.036 57.608 -1.573 RESID 95 (K): CB 33.113 33.113 33.265 -0.152 RESID 96 (Q): N 118.641 118.641 116.784 1.857 RESID 96 (Q): HA 4.140 4.140 4.400 -0.260 RESID 96 (Q): CA 56.338 56.338 54.953 1.385 RESID 96 (Q): CB 28.958 28.958 29.069 -0.111 RESID 96 (Q): H 8.335 8.335 8.146 0.189 RESID 97 (N): N 116.545 116.545 118.245 -1.700 RESID 97 (N): HA 4.511 4.511 4.527 -0.016 RESID 97 (N): CA 53.163 53.163 52.879 0.284 RESID 97 (N): CB 38.370 38.370 39.308 -0.938 RESID 97 (N): H 8.199 8.199 7.827 0.372 RESID 98 (Y): N 119.134 119.134 119.428 -0.294 RESID 98 (Y): HA 4.482 4.482 4.252 0.230 RESID 98 (Y): CA 57.458 57.458 60.375 -2.917 RESID 98 (Y): CB 38.539 38.539 38.679 -0.140 RESID 98 (Y): H 7.918 7.918 8.483 -0.565 RESID 99 (Q): N 119.975 119.975 116.774 3.201 RESID 99 (Q): HA 4.440 4.440 4.651 -0.211 RESID 99 (Q): CA 53.092 53.092 52.782 0.310 RESID 99 (Q): CB 27.891 27.891 30.097 -2.206 RESID 99 (Q): H 7.992 7.992 7.842 0.150 RESID 100 (P): HA 4.294 4.294 4.410 -0.116 RESID 100 (P): CA 62.415 62.415 62.022 0.393 RESID 100 (P): CB 32.538 32.538 32.195 0.343 RESID 101 (D): N 120.964 120.964 121.411 -0.447 RESID 101 (D): HA 4.654 4.654 4.466 0.188 RESID 101 (D): CA 52.845 52.845 54.588 -1.743 RESID 101 (D): CB 42.316 42.316 41.867 0.449 RESID 101 (D): H 8.225 8.225 8.734 -0.509 RESID 102 (F): N 122.913 122.913 122.337 0.576 RESID 102 (F): HA 4.642 4.642 4.535 0.107 RESID 102 (F): CA 57.341 57.341 58.026 -0.685 RESID 102 (F): CB 38.576 38.576 37.858 0.718 RESID 102 (F): H 9.014 9.014 8.342 0.672 RESID 103 (I): N 117.131 117.131 124.925 -7.794 RESID 103 (I): HA 4.464 4.464 3.688 0.776 RESID 103 (I): CA 60.346 60.346 64.212 -3.866 RESID 103 (I): CB 39.243 39.243 38.335 0.908 RESID 103 (I): H 8.765 8.765 8.752 0.013 RESID 104 (N): N 117.264 117.264 114.790 2.474 RESID 104 (N): HA 4.913 4.913 5.018 -0.105 RESID 104 (N): CA 52.710 52.710 52.881 -0.171 RESID 104 (N): CB 41.361 41.361 42.435 -1.074 RESID 104 (N): H 7.441 7.441 8.198 -0.757 RESID 105 (M): N 125.685 125.685 120.706 4.979 RESID 105 (M): HA 5.484 5.484 5.239 0.245 RESID 105 (M): CA 56.071 56.071 55.125 0.946 RESID 105 (M): CB 34.514 34.514 34.877 -0.363 RESID 105 (M): H 9.244 9.244 8.537 0.707 RESID 106 (Y): N 125.856 125.856 121.026 4.830 RESID 106 (Y): HA 5.438 5.438 5.367 0.071 RESID 106 (Y): CA 54.552 54.552 55.203 -0.651 RESID 106 (Y): CB 40.104 40.104 40.968 -0.864 RESID 106 (Y): H 8.893 8.893 8.663 0.230 RESID 107 (V): N 117.033 117.033 119.944 -2.911 RESID 107 (V): HA 4.957 4.957 4.766 0.191 RESID 107 (V): CA 60.008 60.008 60.760 -0.751 RESID 107 (V): CB 35.319 35.319 35.031 0.288 RESID 107 (V): H 9.041 9.041 9.369 -0.328 RESID 108 (D): N 129.995 129.995 128.655 1.340 RESID 108 (D): HA 5.240 5.240 4.988 0.252 RESID 108 (D): CA 52.975 52.975 52.989 -0.014 RESID 108 (D): CB 42.245 42.245 43.356 -1.111 RESID 108 (D): H 9.382 9.382 9.328 0.054 RESID 109 (V): N 129.641 129.641 126.999 2.642 RESID 109 (V): HA 4.464 4.464 4.382 0.082 RESID 109 (V): CA 58.694 58.694 59.107 -0.413 RESID 109 (V): CB 33.061 33.061 33.335 -0.274 RESID 109 (V): H 9.181 9.181 8.379 0.802 RESID 110 (P): HA 4.288 4.288 4.436 -0.148 RESID 110 (P): CA 64.107 64.107 64.003 0.104 RESID 110 (P): CB 31.557 31.557 31.962 -0.405 RESID 111 (G): N 112.873 112.873 111.800 1.073 RESID 111 (G): CA 44.872 44.872 45.859 -0.987 RESID 111 (G): H 8.839 8.839 8.860 -0.021 RESID 112 (E): N 118.157 118.157 119.537 -1.380 RESID 112 (E): HA 4.858 4.858 4.644 0.214 RESID 112 (E): CA 52.732 52.732 54.540 -1.808 RESID 112 (E): CB 31.513 31.513 31.862 -0.349 RESID 112 (E): H 8.136 8.136 7.783 0.353 RESID 113 (K): N 121.944 121.944 121.700 0.244 RESID 113 (K): HA 4.208 4.208 4.320 -0.112 RESID 113 (K): CA 55.810 55.810 55.338 0.472 RESID 113 (K): CB 32.157 32.157 32.634 -0.477 RESID 113 (K): H 8.847 8.847 8.479 0.368 RESID 114 (R): N 126.520 126.520 121.521 4.999 RESID 114 (R): HA 4.064 4.064 4.379 -0.315 RESID 114 (R): CA 57.914 57.914 56.377 1.538 RESID 114 (R): CB 30.627 30.627 30.171 0.456 RESID 114 (R): H 8.539 8.539 8.362 0.177 RESID 115 (Y): N 128.478 128.478 127.957 0.521 RESID 115 (Y): HA 4.671 4.671 4.747 -0.076 RESID 115 (Y): CA 56.519 56.519 56.474 0.045 RESID 115 (Y): CB 40.193 40.193 41.083 -0.890 RESID 115 (Y): H 8.333 8.333 9.293 -0.960 RESID 116 (Y): N 127.101 127.101 128.136 -1.035 RESID 116 (Y): HA 4.553 4.553 4.460 0.093 RESID 116 (Y): CA 58.502 58.502 58.419 0.083 RESID 116 (Y): CB 38.842 38.842 37.475 1.367 RESID 116 (Y): H 8.740 8.740 8.464 0.276 RESID 117 (L): N 125.574 125.574 124.815 0.759 RESID 117 (L): HA 4.394 4.394 4.213 0.181 RESID 117 (L): CA 57.384 57.384 56.636 0.748 RESID 117 (L): CB 43.272 43.272 42.951 0.321 RESID 117 (L): H 8.427 8.427 8.192 0.235 RESID 118 (I): N 118.478 118.478 118.758 -0.280 RESID 118 (I): HA 4.199 4.199 4.228 -0.029 RESID 118 (I): CA 60.074 60.074 60.219 -0.145 RESID 118 (I): CB 40.895 40.895 39.922 0.973 RESID 118 (I): H 7.983 7.983 8.373 -0.390 RESID 119 (K): N 127.589 127.589 128.509 -0.920 RESID 119 (K): HA 4.778 4.778 4.643 0.135 RESID 119 (K): CA 53.232 53.232 53.380 -0.149 RESID 119 (K): CB 32.581 32.581 31.619 0.962 RESID 119 (K): H 8.550 8.550 8.605 -0.055 RESID 120 (P): HA 4.534 4.534 4.963 -0.429 RESID 120 (P): CA 62.395 62.395 62.254 0.141 RESID 120 (P): CB 32.059 32.059 32.761 -0.702 RESID 121 (K): N 122.191 122.191 121.437 0.754 RESID 121 (K): HA 4.136 4.136 3.853 0.283 RESID 121 (K): CA 55.840 55.840 58.515 -2.675 RESID 121 (K): CB 33.162 33.162 31.544 1.618 RESID 121 (K): H 8.406 8.406 8.345 0.061 RESID 122 (L): N 122.972 122.972 116.769 6.203 RESID 122 (L): HA 4.219 4.219 3.807 0.412 RESID 122 (L): CA 54.494 54.494 56.548 -2.054 RESID 122 (L): CB 41.990 41.990 40.923 1.067 RESID 122 (L): H 8.158 8.158 7.834 0.324 RESID 123 (H): N 121.608 121.608 114.366 7.242 RESID 123 (H): HA 4.776 4.776 4.353 0.423 RESID 123 (H): CA 53.651 53.651 55.178 -1.527 RESID 123 (H): CB 30.145 30.145 28.964 1.181 RESID 123 (H): H 8.172 8.172 8.548 -0.376 RESID 124 (P): HA 4.085 4.085 4.436 -0.351 RESID 124 (P): CA 62.119 62.119 62.882 -0.763 RESID 124 (P): CB 33.900 33.900 32.269 1.631 RESID 125 (V): N 120.758 120.758 120.250 0.508 RESID 125 (V): HA 4.085 4.085 3.816 0.269 RESID 125 (V): CA 61.791 61.791 64.802 -3.011 RESID 125 (V): CB 32.635 32.635 32.004 0.631 RESID 125 (V): H 8.361 8.361 8.193 0.168 RESID 126 (S): N 119.450 119.450 116.609 2.841 RESID 126 (S): HA 4.417 4.417 4.632 -0.215 RESID 126 (S): CA 57.522 57.522 58.208 -0.686 RESID 126 (S): CB 63.634 63.634 62.162 1.472 RESID 126 (S): H 8.323 8.323 8.209 0.114 N HA C CA CB H RESID 3 (M): 3.674 0.324 ----- -1.752 0.956 0.271 RESID 4 (G): 3.700 ----- ----- 0.161 ----- -0.007 RESID 5 (S): ----- -0.253 ----- -1.402 0.644 ----- RESID 6 (G): ----- ----- ----- -2.102 ----- ----- RESID 7 (D): 1.373 -0.170 ----- -0.855 0.704 -0.220 RESID 8 (T): -0.887 -0.246 ----- -0.986 -0.328 0.038 RESID 9 (Q): -1.038 -0.074 ----- -0.915 -0.587 -1.149 RESID 10 (L): 0.302 -0.268 ----- -0.076 0.136 -1.109 RESID 11 (F): -2.842 -0.037 ----- -1.913 -0.017 -1.367 RESID 12 (N): -1.097 -0.300 ----- -1.031 -0.636 -0.174 RESID 13 (R): -1.535 -0.224 ----- -1.032 1.298 -0.720 RESID 14 (A): 0.000 -0.007 ----- -0.083 0.716 -0.502 RESID 15 (V): -0.715 -0.453 ----- 1.646 0.111 0.321 RESID 16 (S): -3.221 0.050 ----- -1.087 -0.051 -1.022 RESID 17 (M): -3.579 -0.271 ----- -0.049 0.742 -0.248 RESID 18 (V): 2.126 -0.377 ----- 0.209 0.325 -0.176 RESID 19 (E): -6.247 -0.365 ----- -1.170 0.102 0.081 RESID 20 (K): 0.758 -0.125 ----- 0.971 0.510 -0.487 RESID 21 (N): -0.668 0.005 ----- 0.893 1.244 -0.299 RESID 22 (K): 0.286 -0.132 ----- -0.027 0.973 0.150 RESID 23 (D): 0.314 -0.019 ----- -0.749 -1.096 -0.943 RESID 24 (I): 1.430 -0.185 ----- -1.738 -2.278 1.091 RESID 25 (R): -2.072 -0.067 ----- 0.151 0.259 -0.651 RESID 26 (S): -2.814 0.208 ----- -1.172 -0.753 -0.638 RESID 27 (L): 3.070 -0.004 ----- -0.110 0.506 0.269 RESID 28 (L): 0.076 -0.371 ----- -0.406 1.220 -0.602 RESID 29 (Q): 2.412 -0.087 ----- -0.649 0.097 0.151 RESID 30 (C): -3.885 0.026 ----- 1.683 1.757 -0.622 RESID 31 (D): 0.055 -0.085 ----- -2.047 -2.797 1.227 RESID 32 (D): 3.474 0.142 ----- -1.162 -2.340 -0.836 RESID 33 (G): -3.366 ----- ----- -0.797 ----- -1.240 RESID 34 (I): ----- -0.159 ----- -0.091 0.010 ----- RESID 35 (T): -2.171 -0.252 ----- 0.876 -0.468 0.029 RESID 36 (G): 0.232 ----- ----- -0.504 ----- 0.207 RESID 37 (K): -1.241 -0.346 ----- -0.868 -0.953 -0.150 RESID 38 (E): 2.523 -0.465 ----- 0.751 -1.722 -0.553 RESID 39 (R): 7.246 -0.263 ----- 0.513 -1.514 0.342 RESID 40 (L): 2.815 -0.131 ----- -1.350 -0.159 0.168 RESID 41 (K): -1.997 -0.053 ----- 0.306 -1.702 0.032 RESID 42 (A): -1.191 0.363 ----- -0.446 0.608 0.022 RESID 43 (Y): -3.033 -0.092 ----- 0.075 -1.110 -0.952 RESID 44 (G): -0.268 ----- ----- 0.414 ----- -0.033 RESID 45 (E): -4.795 0.399 ----- -0.881 2.768 -0.372 RESID 46 (L): 0.143 0.545 ----- -2.800 0.851 0.414 RESID 47 (I): 8.183 0.539 ----- -3.666 2.718 0.340 RESID 48 (T): 0.818 0.499 ----- -5.529 0.840 0.744 RESID 49 (N): 2.531 0.123 ----- -0.738 0.214 0.321 RESID 50 (D): -0.310 0.136 ----- -2.483 0.764 0.306 RESID 51 (K): 3.153 -0.487 ----- -0.331 -1.934 0.253 RESID 52 (W): 2.813 -0.437 ----- 1.044 -0.312 0.423 RESID 53 (T): -0.671 1.083 ----- -2.725 0.958 0.763 RESID 54 (R): 0.895 0.423 ----- -1.685 1.667 -0.144 RESID 55 (N): 0.944 0.314 ----- -2.733 0.026 -0.298 RESID 56 (R): 2.668 -0.385 ----- 0.608 -0.927 0.371 RESID 57 (P): ----- -0.274 ----- 0.952 -0.658 ----- RESID 58 (I): 2.719 0.011 ----- -1.771 1.024 -0.157 RESID 59 (V): 5.087 -0.053 ----- 0.410 -0.048 -0.519 RESID 60 (S): 2.323 -0.026 ----- -0.503 1.294 0.058 RESID 61 (T): -1.295 0.317 ----- -0.576 1.362 0.531 RESID 62 (K): -2.450 0.759 ----- -2.051 2.010 0.482 RESID 63 (K): -1.178 -0.035 ----- -0.032 0.682 0.115 RESID 64 (L): -0.250 0.105 ----- 0.206 1.852 -0.062 RESID 65 (D): -5.085 -0.151 ----- -1.532 -1.573 -0.813 RESID 66 (K): -5.685 0.177 ----- -1.286 0.390 -0.487 RESID 67 (E): -0.175 0.095 ----- -0.588 -0.338 -0.166 RESID 68 (G): 1.075 ----- ----- 0.256 ----- -0.479 RESID 69 (R): 2.099 -0.650 ----- 1.131 -3.179 0.921 RESID 70 (T): 0.777 -0.721 ----- 1.672 -0.522 0.495 RESID 71 (H): 0.003 0.401 ----- -1.628 0.396 -0.270 RESID 72 (H): -5.527 0.342 ----- -0.847 2.640 -0.359 RESID 73 (Y): -3.550 0.408 ----- -1.278 0.883 0.088 RESID 74 (M): -0.742 -0.582 ----- 0.186 1.453 -0.171 RESID 75 (R): -0.734 0.113 ----- -1.312 0.763 -0.127 RESID 76 (F): -1.449 -0.478 ----- -0.710 -2.120 -0.478 RESID 77 (H): -0.760 -0.186 ----- -0.910 -1.646 -0.413 RESID 78 (V): -3.508 0.024 ----- 0.536 -0.627 -1.462 RESID 79 (E): 1.800 0.536 ----- -1.085 2.636 -0.085 RESID 80 (S): 0.920 0.417 ----- -3.095 3.745 0.169 RESID 81 (K): -0.556 -0.135 ----- 0.505 -0.834 1.782 RESID 82 (K): 0.470 -0.093 ----- 0.552 2.103 -0.017 RESID 83 (K): 0.115 0.060 ----- -0.922 2.869 0.187 RESID 84 (I): -2.234 -0.274 ----- 0.203 0.908 -0.657 RESID 85 (A): -2.974 -0.008 ----- -0.513 1.715 0.030 RESID 86 (L): 0.273 0.137 ----- 0.474 -0.486 -0.707 RESID 87 (V): 0.520 -0.261 ----- -0.167 -1.767 0.003 RESID 88 (H): -2.970 -0.103 ----- 1.356 1.037 -0.706 RESID 89 (L): -6.974 0.084 ----- -0.384 0.227 -0.839 RESID 90 (E): -3.879 -0.486 ----- -1.003 -0.190 -0.545 RESID 91 (A): 0.785 -0.188 ----- -0.790 0.013 0.616 RESID 92 (K): 2.166 -0.698 ----- 0.475 0.304 0.108 RESID 93 (E): 2.053 -0.224 ----- 0.207 0.449 -0.357 RESID 94 (S): -0.828 0.404 ----- -4.992 0.224 -0.087 RESID 95 (K): ----- -0.405 ----- -1.573 -0.152 ----- RESID 96 (Q): 1.857 -0.260 ----- 1.385 -0.111 0.189 RESID 97 (N): -1.700 -0.016 ----- 0.284 -0.938 0.372 RESID 98 (Y): -0.294 0.230 ----- -2.917 -0.140 -0.565 RESID 99 (Q): 3.201 -0.211 ----- 0.310 -2.206 0.150 RESID 100 (P): ----- -0.116 ----- 0.393 0.343 ----- RESID 101 (D): -0.447 0.188 ----- -1.743 0.449 -0.509 RESID 102 (F): 0.576 0.107 ----- -0.685 0.718 0.672 RESID 103 (I): -7.794 0.776 ----- -3.866 0.908 0.013 RESID 104 (N): 2.474 -0.105 ----- -0.171 -1.074 -0.757 RESID 105 (M): 4.979 0.245 ----- 0.946 -0.363 0.707 RESID 106 (Y): 4.830 0.071 ----- -0.651 -0.864 0.230 RESID 107 (V): -2.911 0.191 ----- -0.751 0.288 -0.328 RESID 108 (D): 1.340 0.252 ----- -0.014 -1.111 0.054 RESID 109 (V): 2.642 0.082 ----- -0.413 -0.274 0.802 RESID 110 (P): ----- -0.148 ----- 0.104 -0.405 ----- RESID 111 (G): 1.073 ----- ----- -0.987 ----- -0.021 RESID 112 (E): -1.380 0.214 ----- -1.808 -0.349 0.353 RESID 113 (K): 0.244 -0.112 ----- 0.472 -0.477 0.368 RESID 114 (R): 4.999 -0.315 ----- 1.538 0.456 0.177 RESID 115 (Y): 0.521 -0.076 ----- 0.045 -0.890 -0.960 RESID 116 (Y): -1.035 0.093 ----- 0.083 1.367 0.276 RESID 117 (L): 0.759 0.181 ----- 0.748 0.321 0.235 RESID 118 (I): -0.280 -0.029 ----- -0.145 0.973 -0.390 RESID 119 (K): -0.920 0.135 ----- -0.149 0.962 -0.055 RESID 120 (P): ----- -0.429 ----- 0.141 -0.702 ----- RESID 121 (K): 0.754 0.283 ----- -2.675 1.618 0.061 RESID 122 (L): 6.203 0.412 ----- -2.054 1.067 0.324 RESID 123 (H): 7.242 0.423 ----- -1.527 1.181 -0.376 RESID 124 (P): ----- -0.351 ----- -0.763 1.631 ----- RESID 125 (V): 0.508 0.269 ----- -3.011 0.631 0.168 RESID 126 (S): 2.841 -0.215 ----- -0.686 1.472 0.114 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 116 Average Difference: -0.061 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 132 Average Difference: -0.007 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 125 Average Difference: 0.643 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 118 Average Difference: -0.197 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 116 Average Difference: 0.095 +/- 0.549 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 123.131 -0.316 RESID 2 (A): HA 4.293 4.293 4.097 0.196 RESID 2 (A): CA 52.085 52.085 52.501 -0.416 RESID 2 (A): CB 19.067 19.067 18.472 0.595 RESID 2 (A): H 8.102 8.102 8.269 -0.167 RESID 3 (M): N 119.897 119.897 121.149 -1.252 RESID 3 (M): HA 4.401 4.401 4.326 0.075 RESID 3 (M): CA 55.339 55.339 56.420 -1.081 RESID 3 (M): CB 32.938 32.938 32.822 0.116 RESID 3 (M): H 8.501 8.501 8.325 0.176 RESID 4 (G): N 110.174 110.174 112.013 -1.839 RESID 4 (G): CA 44.706 44.706 45.520 -0.814 RESID 4 (G): H 8.498 8.498 8.920 -0.422 RESID 5 (S): HA 4.368 4.368 4.421 -0.053 RESID 5 (S): CA 58.467 58.467 59.413 -0.947 RESID 5 (S): CB 63.530 63.530 62.980 0.550 RESID 6 (G): CA 45.983 45.983 47.430 -1.447 RESID 7 (D): N 122.649 122.649 120.811 1.838 RESID 7 (D): HA 4.375 4.375 4.568 -0.193 RESID 7 (D): CA 56.523 56.523 57.083 -0.560 RESID 7 (D): CB 40.235 40.235 39.379 0.856 RESID 7 (D): H 8.457 8.457 7.878 0.579 RESID 8 (T): N 116.751 116.751 117.430 -0.679 RESID 8 (T): HA 3.853 3.853 4.055 -0.202 RESID 8 (T): CA 66.104 66.104 67.294 -1.190 RESID 8 (T): CB 68.047 68.047 68.587 -0.540 RESID 8 (T): H 8.128 8.128 7.995 0.133 RESID 9 (Q): N 120.186 120.186 121.660 -1.474 RESID 9 (Q): HA 4.038 4.038 4.146 -0.108 RESID 9 (Q): CA 58.699 58.699 59.537 -0.838 RESID 9 (Q): CB 28.100 28.100 28.690 -0.590 RESID 9 (Q): H 7.831 7.831 9.008 -1.177 RESID 10 (L): N 120.735 120.735 120.182 0.553 RESID 10 (L): HA 3.917 3.917 4.128 -0.211 RESID 10 (L): CA 58.126 58.126 58.308 -0.182 RESID 10 (L): CB 41.935 41.935 41.774 0.161 RESID 10 (L): H 7.670 7.670 9.081 -1.411 RESID 11 (F): N 117.802 117.802 121.119 -3.317 RESID 11 (F): HA 3.821 3.821 3.862 -0.041 RESID 11 (F): CA 60.224 60.224 61.978 -1.754 RESID 11 (F): CB 38.798 38.798 38.889 -0.091 RESID 11 (F): H 7.939 7.939 9.235 -1.296 RESID 12 (N): N 117.152 117.152 118.212 -1.060 RESID 12 (N): HA 3.868 3.868 4.107 -0.239 RESID 12 (N): CA 55.410 55.410 56.546 -1.136 RESID 12 (N): CB 37.188 37.188 37.974 -0.786 RESID 12 (N): H 8.562 8.562 8.845 -0.283 RESID 13 (R): N 119.825 119.825 120.714 -0.889 RESID 13 (R): HA 3.914 3.914 4.004 -0.090 RESID 13 (R): CA 58.623 58.623 59.540 -0.917 RESID 13 (R): CB 31.719 31.719 30.236 1.482 RESID 13 (R): H 8.006 8.006 8.713 -0.707 RESID 14 (A): N 122.749 122.749 122.615 0.134 RESID 14 (A): HA 3.938 3.938 4.007 -0.069 RESID 14 (A): CA 54.976 54.976 55.102 -0.126 RESID 14 (A): CB 19.446 19.446 18.619 0.827 RESID 14 (A): H 8.163 8.163 8.735 -0.572 RESID 15 (V): N 118.460 118.460 118.909 -0.449 RESID 15 (V): HA 3.219 3.219 3.571 -0.352 RESID 15 (V): CA 66.611 66.611 66.256 0.355 RESID 15 (V): CB 30.889 30.889 31.060 -0.171 RESID 15 (V): H 8.718 8.718 8.448 0.270 RESID 16 (S): N 113.102 113.102 115.509 -2.407 RESID 16 (S): HA 4.144 4.144 4.027 0.117 RESID 16 (S): CA 60.888 60.888 62.129 -1.241 RESID 16 (S): CB 62.503 62.503 62.750 -0.247 RESID 16 (S): H 7.243 7.243 7.987 -0.744 RESID 17 (M): N 117.447 117.447 119.184 -1.737 RESID 17 (M): HA 3.875 3.875 4.115 -0.240 RESID 17 (M): CA 58.575 58.575 58.841 -0.266 RESID 17 (M): CB 33.489 33.489 32.968 0.521 RESID 17 (M): H 7.232 7.232 7.959 -0.727 RESID 18 (V): N 117.842 117.842 112.536 5.306 RESID 18 (V): HA 3.357 3.357 3.911 -0.554 RESID 18 (V): CA 66.065 66.065 64.671 1.393 RESID 18 (V): CB 31.686 31.686 32.095 -0.409 RESID 18 (V): H 7.678 7.678 7.980 -0.302 RESID 19 (E): N 113.150 113.150 120.666 -7.516 RESID 19 (E): HA 3.618 3.618 3.991 -0.373 RESID 19 (E): CA 58.198 58.198 59.845 -1.647 RESID 19 (E): CB 29.786 29.786 29.651 0.135 RESID 19 (E): H 8.378 8.378 8.743 -0.365 RESID 20 (K): N 114.076 114.076 115.448 -1.372 RESID 20 (K): HA 4.243 4.243 4.348 -0.105 RESID 20 (K): CA 55.725 55.725 54.419 1.306 RESID 20 (K): CB 33.032 33.032 31.917 1.115 RESID 20 (K): H 7.072 7.072 7.705 -0.633 RESID 21 (N): N 121.025 121.025 121.164 -0.139 RESID 21 (N): HA 4.555 4.555 4.586 -0.031 RESID 21 (N): CA 53.766 53.766 52.251 1.516 RESID 21 (N): CB 39.835 39.835 38.914 0.921 RESID 21 (N): H 7.230 7.230 7.556 -0.326 RESID 22 (K): N 128.112 128.112 128.090 0.022 RESID 22 (K): HA 3.698 3.698 3.860 -0.162 RESID 22 (K): CA 59.519 59.519 59.851 -0.332 RESID 22 (K): CB 32.140 32.140 31.391 0.749 RESID 22 (K): H 8.846 8.846 8.593 0.253 RESID 23 (D): N 120.250 120.250 120.283 -0.033 RESID 23 (D): HA 4.297 4.297 4.403 -0.106 RESID 23 (D): CA 56.787 56.787 56.870 -0.083 RESID 23 (D): CB 39.444 39.444 40.467 -1.023 RESID 23 (D): H 7.731 7.731 7.964 -0.233 RESID 24 (I): N 121.988 121.988 120.546 1.442 RESID 24 (I): HA 3.219 3.219 3.325 -0.106 RESID 24 (I): CA 63.375 63.375 65.204 -1.829 RESID 24 (I): CB 35.424 35.424 37.593 -2.169 RESID 24 (I): H 8.431 8.431 7.353 1.078 RESID 25 (R): N 118.181 118.181 120.041 -1.860 RESID 25 (R): HA 3.810 3.810 3.935 -0.125 RESID 25 (R): CA 60.546 60.546 60.114 0.432 RESID 25 (R): CB 30.205 30.205 29.942 0.263 RESID 25 (R): H 8.206 8.206 8.794 -0.588 RESID 26 (S): N 112.549 112.549 116.157 -3.608 RESID 26 (S): HA 4.373 4.373 4.175 0.198 RESID 26 (S): CA 61.040 61.040 62.293 -1.253 RESID 26 (S): CB 62.096 62.096 62.831 -0.735 RESID 26 (S): H 7.518 7.518 8.279 -0.761 RESID 27 (L): N 125.275 125.275 122.406 2.869 RESID 27 (L): HA 4.013 4.013 4.013 0.000 RESID 27 (L): CA 57.652 57.652 57.823 -0.171 RESID 27 (L): CB 42.548 42.548 42.044 0.505 RESID 27 (L): H 8.050 8.050 8.213 -0.163 RESID 28 (L): N 114.725 114.725 114.839 -0.114 RESID 28 (L): HA 3.863 3.863 4.216 -0.353 RESID 28 (L): CA 54.299 54.299 54.647 -0.348 RESID 28 (L): CB 42.874 42.874 41.243 1.631 RESID 28 (L): H 8.010 8.010 8.564 -0.554 RESID 29 (Q): N 116.444 116.444 114.162 2.282 RESID 29 (Q): HA 3.854 3.854 3.974 -0.120 RESID 29 (Q): CA 55.652 55.652 56.413 -0.761 RESID 29 (Q): CB 25.300 25.300 25.279 0.021 RESID 29 (Q): H 7.972 7.972 8.097 -0.125 RESID 30 (C): N 116.363 116.363 120.366 -4.003 RESID 30 (C): HA 4.133 4.133 4.105 0.028 RESID 30 (C): CA 61.559 61.559 61.155 0.404 RESID 30 (C): CB 27.701 27.701 26.262 1.439 RESID 30 (C): H 7.847 7.847 8.785 -0.938 RESID 31 (D): N 125.091 125.091 125.659 -0.568 RESID 31 (D): HA 4.598 4.598 4.658 -0.060 RESID 31 (D): CA 52.428 52.428 54.667 -2.239 RESID 31 (D): CB 39.156 39.156 41.715 -2.559 RESID 31 (D): H 9.918 9.918 8.691 1.227 RESID 32 (D): N 124.593 124.593 122.417 2.176 RESID 32 (D): HA 5.131 5.131 5.033 0.098 RESID 32 (D): CA 52.190 52.190 53.517 -1.327 RESID 32 (D): CB 41.542 41.542 44.433 -2.891 RESID 32 (D): H 7.532 7.532 8.316 -0.784 RESID 33 (G): N 109.888 109.888 112.941 -3.053 RESID 33 (G): CA 44.840 44.840 46.852 -2.012 RESID 33 (G): H 7.912 7.912 8.623 -0.711 RESID 34 (I): HA 3.978 3.978 3.968 0.010 RESID 34 (I): CA 63.210 63.210 64.146 -0.936 RESID 34 (I): CB 38.027 38.027 38.142 -0.115 RESID 35 (T): N 109.823 109.823 111.401 -1.578 RESID 35 (T): HA 4.291 4.291 4.458 -0.167 RESID 35 (T): CA 61.511 61.511 61.254 0.257 RESID 35 (T): CB 68.374 68.374 68.943 -0.569 RESID 35 (T): H 7.995 7.995 7.671 0.324 RESID 36 (G): N 109.916 109.916 110.268 -0.352 RESID 36 (G): CA 44.282 44.282 44.768 -0.486 RESID 36 (G): H 7.564 7.564 7.725 -0.161 RESID 37 (K): N 119.833 119.833 120.718 -0.885 RESID 37 (K): HA 4.442 4.442 4.597 -0.155 RESID 37 (K): CA 54.520 54.520 55.734 -1.214 RESID 37 (K): CB 33.208 33.208 34.001 -0.793 RESID 37 (K): H 8.236 8.236 8.319 -0.083 RESID 38 (E): N 125.697 125.697 125.646 0.051 RESID 38 (E): HA 3.907 3.907 4.452 -0.545 RESID 38 (E): CA 56.731 56.731 54.837 1.895 RESID 38 (E): CB 29.779 29.779 31.759 -1.980 RESID 38 (E): H 8.175 8.175 8.782 -0.607 RESID 39 (R): N 128.738 128.738 122.973 5.765 RESID 39 (R): HA 4.260 4.260 4.478 -0.218 RESID 39 (R): CA 55.343 55.343 54.523 0.820 RESID 39 (R): CB 29.529 29.529 30.990 -1.461 RESID 39 (R): H 8.920 8.920 8.485 0.435 RESID 40 (L): N 127.659 127.659 124.455 3.204 RESID 40 (L): HA 4.488 4.488 4.612 -0.124 RESID 40 (L): CA 53.848 53.848 55.286 -1.438 RESID 40 (L): CB 42.333 42.333 42.663 -0.330 RESID 40 (L): H 8.670 8.670 8.468 0.202 RESID 41 (K): N 121.136 121.136 123.601 -2.465 RESID 41 (K): HA 4.647 4.647 4.762 -0.115 RESID 41 (K): CA 55.062 55.062 54.591 0.471 RESID 41 (K): CB 35.064 35.064 36.499 -1.435 RESID 41 (K): H 8.273 8.273 8.598 -0.325 RESID 42 (A): N 123.758 123.758 125.759 -2.001 RESID 42 (A): HA 5.605 5.605 5.307 0.298 RESID 42 (A): CA 50.529 50.529 51.031 -0.501 RESID 42 (A): CB 22.577 22.577 21.899 0.678 RESID 42 (A): H 8.488 8.488 8.533 -0.045 RESID 43 (Y): N 116.716 116.716 120.230 -3.514 RESID 43 (Y): HA 4.758 4.758 4.894 -0.136 RESID 43 (Y): CA 55.975 55.975 55.748 0.227 RESID 43 (Y): CB 38.409 38.409 39.885 -1.476 RESID 43 (Y): H 8.123 8.123 9.086 -0.963 RESID 44 (G): N 106.591 106.591 107.054 -0.463 RESID 44 (G): CA 45.172 45.172 44.959 0.213 RESID 44 (G): H 8.663 8.663 8.554 0.109 RESID 45 (E): N 118.850 118.850 119.492 -0.642 RESID 45 (E): HA 4.310 4.310 3.907 0.403 RESID 45 (E): CA 56.286 56.286 58.382 -2.096 RESID 45 (E): CB 31.304 31.304 30.112 1.192 RESID 45 (E): H 8.287 8.287 8.754 -0.467 RESID 46 (L): N 124.692 124.692 118.891 5.801 RESID 46 (L): HA 4.361 4.361 4.401 -0.040 RESID 46 (L): CA 54.967 54.967 55.759 -0.792 RESID 46 (L): CB 41.980 41.980 42.377 -0.397 RESID 46 (L): H 9.010 9.010 7.960 1.050 RESID 47 (I): N 123.302 123.302 112.117 11.185 RESID 47 (I): HA 4.272 4.272 4.344 -0.072 RESID 47 (I): CA 60.399 60.399 61.443 -1.044 RESID 47 (I): CB 38.676 38.676 37.548 1.128 RESID 47 (I): H 8.407 8.407 7.610 0.797 RESID 48 (T): N 117.749 117.749 116.363 1.386 RESID 48 (T): HA 4.330 4.330 4.048 0.282 RESID 48 (T): CA 61.234 61.234 65.722 -4.488 RESID 48 (T): CB 69.327 69.327 68.413 0.914 RESID 48 (T): H 8.183 8.183 7.661 0.522 RESID 49 (N): N 120.102 120.102 117.296 2.806 RESID 49 (N): HA 4.585 4.585 4.592 -0.007 RESID 49 (N): CA 53.193 53.193 53.422 -0.229 RESID 49 (N): CB 38.261 38.261 38.331 -0.070 RESID 49 (N): H 8.418 8.418 8.513 -0.095 RESID 50 (D): N 119.783 119.783 118.970 0.813 RESID 50 (D): HA 4.454 4.454 4.359 0.095 RESID 50 (D): CA 53.950 53.950 56.531 -2.581 RESID 50 (D): CB 41.231 41.231 41.145 0.086 RESID 50 (D): H 8.096 8.096 7.368 0.728 RESID 51 (K): N 120.547 120.547 119.032 1.515 RESID 51 (K): HA 4.017 4.017 3.920 0.097 RESID 51 (K): CA 56.633 56.633 57.532 -0.899 RESID 51 (K): CB 32.052 32.052 31.955 0.097 RESID 51 (K): H 8.173 8.173 7.733 0.440 RESID 52 (W): N 120.062 120.062 118.819 1.243 RESID 52 (W): HA 4.617 4.617 4.875 -0.258 RESID 52 (W): CA 57.045 57.045 57.739 -0.694 RESID 52 (W): CB 29.251 29.251 29.921 -0.670 RESID 52 (W): H 8.094 8.094 8.037 0.057 RESID 53 (T): N 115.770 115.770 110.016 5.754 RESID 53 (T): HA 4.262 4.262 5.019 -0.757 RESID 53 (T): CA 61.625 61.625 60.624 1.001 RESID 53 (T): CB 69.153 69.153 69.699 -0.546 RESID 53 (T): H 7.789 7.789 8.028 -0.239 RESID 54 (R): N 122.136 122.136 121.191 0.945 RESID 54 (R): HA 4.133 4.133 4.129 0.004 RESID 54 (R): CA 56.038 56.038 58.117 -2.079 RESID 54 (R): CB 30.441 30.441 29.768 0.673 RESID 54 (R): H 8.191 8.191 8.580 -0.389 RESID 55 (N): N 117.842 117.842 115.648 2.194 RESID 55 (N): HA 4.713 4.713 4.415 0.298 RESID 55 (N): CA 52.873 52.873 53.119 -0.246 RESID 55 (N): CB 38.769 38.769 37.226 1.543 RESID 55 (N): H 8.205 8.205 8.114 0.091 RESID 56 (R): N 121.615 121.615 121.745 -0.130 RESID 56 (R): HA 4.542 4.542 4.124 0.418 RESID 56 (R): CA 53.765 53.765 55.696 -1.931 RESID 56 (R): CB 30.009 30.009 29.091 0.918 RESID 56 (R): H 8.246 8.246 7.979 0.267 RESID 57 (P): HA 4.273 4.273 4.486 -0.213 RESID 57 (P): CA 62.424 62.424 62.286 0.138 RESID 57 (P): CB 31.987 31.987 32.374 -0.387 RESID 58 (I): N 122.700 122.700 120.319 2.381 RESID 58 (I): HA 4.089 4.089 3.908 0.181 RESID 58 (I): CA 60.655 60.655 62.521 -1.866 RESID 58 (I): CB 37.111 37.111 35.829 1.282 RESID 58 (I): H 8.098 8.098 8.182 -0.084 RESID 59 (V): N 124.097 124.097 117.386 6.711 RESID 59 (V): HA 4.549 4.549 4.756 -0.207 RESID 59 (V): CA 59.613 59.613 59.524 0.089 RESID 59 (V): CB 34.980 34.980 35.746 -0.766 RESID 59 (V): H 8.167 8.167 7.912 0.255 RESID 60 (S): N 119.752 119.752 117.648 2.104 RESID 60 (S): HA 5.136 5.136 5.287 -0.151 RESID 60 (S): CA 56.467 56.467 57.069 -0.602 RESID 60 (S): CB 64.890 64.890 64.107 0.783 RESID 60 (S): H 8.592 8.592 8.496 0.096 RESID 61 (T): N 117.559 117.559 117.845 -0.286 RESID 61 (T): HA 4.576 4.576 4.202 0.374 RESID 61 (T): CA 61.348 61.348 62.123 -0.775 RESID 61 (T): CB 70.276 70.276 69.602 0.674 RESID 61 (T): H 9.214 9.214 9.010 0.204 RESID 62 (K): N 123.743 123.743 126.559 -2.816 RESID 62 (K): HA 5.507 5.507 4.673 0.834 RESID 62 (K): CA 54.843 54.843 55.134 -0.291 RESID 62 (K): CB 35.211 35.211 31.447 3.764 RESID 62 (K): H 8.687 8.687 8.455 0.232 RESID 63 (K): N 121.218 121.218 126.000 -4.782 RESID 63 (K): HA 4.595 4.595 4.648 -0.053 RESID 63 (K): CA 54.760 54.760 55.059 -0.299 RESID 63 (K): CB 36.712 36.712 34.101 2.611 RESID 63 (K): H 8.797 8.797 9.279 -0.482 RESID 64 (L): N 124.605 124.605 129.078 -4.473 RESID 64 (L): HA 4.920 4.920 4.769 0.151 RESID 64 (L): CA 53.797 53.797 54.081 -0.284 RESID 64 (L): CB 43.553 43.553 41.849 1.704 RESID 64 (L): H 8.604 8.604 8.861 -0.257 RESID 65 (D): N 122.577 122.577 126.168 -3.591 RESID 65 (D): HA 4.664 4.664 4.905 -0.241 RESID 65 (D): CA 51.824 51.824 52.911 -1.087 RESID 65 (D): CB 41.277 41.277 42.847 -1.570 RESID 65 (D): H 8.455 8.455 7.977 0.478 RESID 66 (K): N 117.718 117.718 119.863 -2.145 RESID 66 (K): HA 4.052 4.052 3.944 0.108 RESID 66 (K): CA 58.116 58.116 58.944 -0.828 RESID 66 (K): CB 31.677 31.677 31.895 -0.218 RESID 66 (K): H 8.339 8.339 8.687 -0.348 RESID 67 (E): N 118.253 118.253 118.556 -0.303 RESID 67 (E): HA 4.323 4.323 4.165 0.158 RESID 67 (E): CA 56.018 56.018 57.015 -0.997 RESID 67 (E): CB 29.587 29.587 29.258 0.329 RESID 67 (E): H 8.096 8.096 8.029 0.067 RESID 68 (G): N 107.960 107.960 106.806 1.154 RESID 68 (G): CA 45.213 45.213 45.705 -0.492 RESID 68 (G): H 8.168 8.168 8.832 -0.664 RESID 69 (R): N 121.436 121.436 119.325 2.111 RESID 69 (R): HA 4.482 4.482 5.328 -0.846 RESID 69 (R): CA 54.229 54.229 52.819 1.411 RESID 69 (R): CB 30.399 30.399 32.259 -1.860 RESID 69 (R): H 8.590 8.590 7.595 0.995 RESID 70 (T): N 120.709 120.709 120.187 0.522 RESID 70 (T): HA 4.298 4.298 4.560 -0.262 RESID 70 (T): CA 64.365 64.365 62.412 1.953 RESID 70 (T): CB 68.832 68.832 68.681 0.151 RESID 70 (T): H 8.822 8.822 8.500 0.322 RESID 71 (H): N 127.496 127.496 127.250 0.246 RESID 71 (H): HA 5.138 5.138 4.833 0.305 RESID 71 (H): CA 53.948 53.948 55.446 -1.498 RESID 71 (H): CB 31.791 31.791 31.520 0.271 RESID 71 (H): H 9.384 9.384 9.777 -0.393 RESID 72 (H): N 121.684 121.684 127.879 -6.195 RESID 72 (H): HA 5.094 5.094 5.157 -0.063 RESID 72 (H): CA 54.390 54.390 54.266 0.124 RESID 72 (H): CB 33.961 33.961 30.342 3.619 RESID 72 (H): H 9.076 9.076 9.419 -0.343 RESID 73 (Y): N 121.287 121.287 126.043 -4.756 RESID 73 (Y): HA 5.305 5.305 4.972 0.333 RESID 73 (Y): CA 56.017 56.017 58.042 -2.025 RESID 73 (Y): CB 39.479 39.479 39.105 0.374 RESID 73 (Y): H 9.305 9.305 8.731 0.574 RESID 74 (M): N 124.078 124.078 124.537 -0.459 RESID 74 (M): HA 4.867 4.867 5.530 -0.663 RESID 74 (M): CA 54.701 54.701 54.512 0.189 RESID 74 (M): CB 38.007 38.007 36.967 1.040 RESID 74 (M): H 8.761 8.761 9.559 -0.798 RESID 75 (R): N 123.962 123.962 125.107 -1.145 RESID 75 (R): HA 5.471 5.471 5.659 -0.188 RESID 75 (R): CA 53.340 53.340 54.341 -1.001 RESID 75 (R): CB 34.441 34.441 33.886 0.555 RESID 75 (R): H 8.427 8.427 8.954 -0.527 RESID 76 (F): N 114.935 114.935 116.676 -1.741 RESID 76 (F): HA 4.621 4.621 5.287 -0.666 RESID 76 (F): CA 55.856 55.856 56.215 -0.359 RESID 76 (F): CB 39.167 39.167 41.491 -2.324 RESID 76 (F): H 8.296 8.296 8.940 -0.644 RESID 77 (H): N 117.830 117.830 120.526 -2.696 RESID 77 (H): HA 5.451 5.451 5.489 -0.038 RESID 77 (H): CA 54.767 54.767 55.570 -0.803 RESID 77 (H): CB 31.102 31.102 32.200 -1.098 RESID 77 (H): H 9.190 9.190 9.543 -0.352 RESID 78 (V): N 114.372 114.372 118.974 -4.602 RESID 78 (V): HA 5.110 5.110 5.163 -0.053 RESID 78 (V): CA 59.653 59.653 59.042 0.611 RESID 78 (V): CB 35.073 35.073 35.781 -0.708 RESID 78 (V): H 7.860 7.860 9.361 -1.501 RESID 79 (E): N 126.076 126.076 124.245 1.831 RESID 79 (E): HA 5.400 5.400 5.077 0.323 RESID 79 (E): CA 54.316 54.316 55.023 -0.707 RESID 79 (E): CB 34.060 34.060 32.363 1.697 RESID 79 (E): H 9.213 9.213 9.369 -0.156 RESID 80 (S): N 124.627 124.627 123.226 1.401 RESID 80 (S): HA 4.892 4.892 4.586 0.306 RESID 80 (S): CA 54.930 54.930 57.796 -2.866 RESID 80 (S): CB 67.503 67.503 64.292 3.211 RESID 80 (S): H 9.464 9.464 9.248 0.216 RESID 81 (K): N 119.240 119.240 118.499 0.741 RESID 81 (K): HA 4.000 4.000 4.184 -0.184 RESID 81 (K): CA 59.099 59.099 58.327 0.772 RESID 81 (K): CB 31.721 31.721 32.493 -0.772 RESID 81 (K): H 10.052 10.052 8.191 1.861 RESID 82 (K): N 114.688 114.688 115.421 -0.733 RESID 82 (K): HA 4.365 4.365 4.429 -0.064 RESID 82 (K): CA 56.211 56.211 56.539 -0.328 RESID 82 (K): CB 36.484 36.484 34.920 1.564 RESID 82 (K): H 7.782 7.782 7.586 0.196 RESID 83 (K): N 118.992 118.992 119.827 -0.835 RESID 83 (K): HA 4.749 4.749 4.749 0.000 RESID 83 (K): CA 53.590 53.590 54.239 -0.649 RESID 83 (K): CB 39.218 39.218 36.249 2.969 RESID 83 (K): H 7.962 7.962 8.539 -0.577 RESID 84 (I): N 118.513 118.513 120.386 -1.873 RESID 84 (I): HA 4.556 4.556 4.785 -0.229 RESID 84 (I): CA 60.643 60.643 60.563 0.080 RESID 84 (I): CB 39.946 39.946 39.404 0.541 RESID 84 (I): H 7.927 7.927 8.516 -0.589 RESID 85 (A): N 127.327 127.327 129.440 -2.113 RESID 85 (A): HA 5.048 5.048 5.185 -0.137 RESID 85 (A): CA 49.316 49.316 49.580 -0.264 RESID 85 (A): CB 24.205 24.205 23.175 1.030 RESID 85 (A): H 9.211 9.211 9.277 -0.066 RESID 86 (L): N 122.978 122.978 123.189 -0.211 RESID 86 (L): HA 4.554 4.554 4.587 -0.033 RESID 86 (L): CA 53.671 53.671 52.936 0.735 RESID 86 (L): CB 44.396 44.396 44.865 -0.469 RESID 86 (L): H 8.312 8.312 8.976 -0.664 RESID 87 (V): N 127.511 127.511 126.401 1.110 RESID 87 (V): HA 4.244 4.244 4.450 -0.206 RESID 87 (V): CA 60.226 60.226 60.313 -0.087 RESID 87 (V): CB 31.609 31.609 33.202 -1.593 RESID 87 (V): H 9.017 9.017 8.975 0.042 RESID 88 (H): N 124.227 124.227 127.039 -2.812 RESID 88 (H): HA 4.687 4.687 5.150 -0.463 RESID 88 (H): CA 54.314 54.314 52.823 1.491 RESID 88 (H): CB 33.245 33.245 32.592 0.653 RESID 88 (H): H 8.104 8.104 8.583 -0.479 RESID 89 (L): N 121.992 121.992 128.734 -6.742 RESID 89 (L): HA 5.050 5.050 5.034 0.016 RESID 89 (L): CA 52.983 52.983 53.385 -0.401 RESID 89 (L): CB 46.355 46.355 46.481 -0.126 RESID 89 (L): H 8.600 8.600 9.674 -1.074 RESID 90 (E): N 121.551 121.551 125.601 -4.050 RESID 90 (E): HA 5.253 5.253 5.624 -0.371 RESID 90 (E): CA 53.422 53.422 54.593 -1.171 RESID 90 (E): CB 33.238 33.238 32.639 0.599 RESID 90 (E): H 8.816 8.816 9.402 -0.586 RESID 91 (A): N 128.266 128.266 128.189 0.077 RESID 91 (A): HA 5.385 5.385 5.452 -0.067 RESID 91 (A): CA 49.164 49.164 49.565 -0.401 RESID 91 (A): CB 23.227 23.227 23.001 0.226 RESID 91 (A): H 9.287 9.287 9.125 0.162 RESID 92 (K): N 121.573 121.573 118.308 3.265 RESID 92 (K): HA 4.884 4.884 5.230 -0.346 RESID 92 (K): CA 54.365 54.365 53.915 0.450 RESID 92 (K): CB 36.427 36.427 35.994 0.433 RESID 92 (K): H 9.160 9.160 8.878 0.282 RESID 93 (E): N 127.022 127.022 124.515 2.507 RESID 93 (E): HA 4.145 4.145 4.310 -0.165 RESID 93 (E): CA 56.227 56.227 55.819 0.408 RESID 93 (E): CB 30.986 30.986 30.132 0.854 RESID 93 (E): H 8.525 8.525 9.039 -0.514 RESID 94 (S): N 120.676 120.676 122.668 -1.992 RESID 94 (S): HA 4.416 4.416 4.078 0.338 RESID 94 (S): CA 57.241 57.241 61.861 -4.620 RESID 94 (S): CB 63.634 63.634 63.508 0.126 RESID 94 (S): H 8.877 8.877 8.362 0.515 RESID 95 (K): HA 4.212 4.212 4.396 -0.184 RESID 95 (K): CA 56.036 56.036 57.669 -1.633 RESID 95 (K): CB 33.113 33.113 32.494 0.619 RESID 96 (Q): N 118.641 118.641 118.468 0.173 RESID 96 (Q): HA 4.140 4.140 4.422 -0.282 RESID 96 (Q): CA 56.338 56.338 55.311 1.027 RESID 96 (Q): CB 28.958 28.958 29.216 -0.258 RESID 96 (Q): H 8.335 8.335 8.032 0.303 RESID 97 (N): N 116.545 116.545 118.455 -1.910 RESID 97 (N): HA 4.511 4.511 4.294 0.217 RESID 97 (N): CA 53.163 53.163 53.099 0.064 RESID 97 (N): CB 38.370 38.370 38.938 -0.568 RESID 97 (N): H 8.199 8.199 7.713 0.486 RESID 98 (Y): N 119.134 119.134 122.160 -3.026 RESID 98 (Y): HA 4.482 4.482 4.328 0.154 RESID 98 (Y): CA 57.458 57.458 59.846 -2.388 RESID 98 (Y): CB 38.539 38.539 38.193 0.346 RESID 98 (Y): H 7.918 7.918 7.793 0.125 RESID 99 (Q): N 119.975 119.975 118.241 1.734 RESID 99 (Q): HA 4.440 4.440 4.723 -0.283 RESID 99 (Q): CA 53.092 53.092 52.972 0.120 RESID 99 (Q): CB 27.891 27.891 29.463 -1.572 RESID 99 (Q): H 7.992 7.992 7.942 0.050 RESID 100 (P): HA 4.294 4.294 4.324 -0.030 RESID 100 (P): CA 62.415 62.415 62.098 0.317 RESID 100 (P): CB 32.538 32.538 31.963 0.575 RESID 101 (D): N 120.964 120.964 121.182 -0.218 RESID 101 (D): HA 4.654 4.654 4.544 0.110 RESID 101 (D): CA 52.845 52.845 53.951 -1.106 RESID 101 (D): CB 42.316 42.316 41.949 0.367 RESID 101 (D): H 8.225 8.225 8.397 -0.172 RESID 102 (F): N 122.913 122.913 120.815 2.098 RESID 102 (F): HA 4.642 4.642 4.540 0.102 RESID 102 (F): CA 57.341 57.341 58.294 -0.953 RESID 102 (F): CB 38.576 38.576 38.047 0.529 RESID 102 (F): H 9.014 9.014 8.445 0.569 RESID 103 (I): N 117.131 117.131 124.001 -6.870 RESID 103 (I): HA 4.464 4.464 3.762 0.702 RESID 103 (I): CA 60.346 60.346 64.105 -3.759 RESID 103 (I): CB 39.243 39.243 38.426 0.817 RESID 103 (I): H 8.765 8.765 8.510 0.255 RESID 104 (N): N 117.264 117.264 115.729 1.535 RESID 104 (N): HA 4.913 4.913 5.228 -0.315 RESID 104 (N): CA 52.710 52.710 52.655 0.055 RESID 104 (N): CB 41.361 41.361 42.438 -1.077 RESID 104 (N): H 7.441 7.441 8.232 -0.791 RESID 105 (M): N 125.685 125.685 121.380 4.305 RESID 105 (M): HA 5.484 5.484 5.392 0.092 RESID 105 (M): CA 56.071 56.071 55.095 0.976 RESID 105 (M): CB 34.514 34.514 35.296 -0.782 RESID 105 (M): H 9.244 9.244 9.341 -0.097 RESID 106 (Y): N 125.856 125.856 120.589 5.267 RESID 106 (Y): HA 5.438 5.438 5.416 0.022 RESID 106 (Y): CA 54.552 54.552 55.312 -0.760 RESID 106 (Y): CB 40.104 40.104 41.138 -1.034 RESID 106 (Y): H 8.893 8.893 8.787 0.106 RESID 107 (V): N 117.033 117.033 119.636 -2.603 RESID 107 (V): HA 4.957 4.957 4.495 0.462 RESID 107 (V): CA 60.008 60.008 61.126 -1.118 RESID 107 (V): CB 35.319 35.319 34.300 1.019 RESID 107 (V): H 9.041 9.041 9.305 -0.264 RESID 108 (D): N 129.995 129.995 128.198 1.797 RESID 108 (D): HA 5.240 5.240 4.909 0.331 RESID 108 (D): CA 52.975 52.975 51.968 1.007 RESID 108 (D): CB 42.245 42.245 42.193 0.052 RESID 108 (D): H 9.382 9.382 9.328 0.054 RESID 109 (V): N 129.641 129.641 126.286 3.355 RESID 109 (V): HA 4.464 4.464 4.452 0.012 RESID 109 (V): CA 58.694 58.694 58.362 0.332 RESID 109 (V): CB 33.061 33.061 33.767 -0.706 RESID 109 (V): H 9.181 9.181 8.186 0.995 RESID 110 (P): HA 4.288 4.288 4.380 -0.092 RESID 110 (P): CA 64.107 64.107 63.997 0.110 RESID 110 (P): CB 31.557 31.557 32.145 -0.588 RESID 111 (G): N 112.873 112.873 110.768 2.105 RESID 111 (G): CA 44.872 44.872 45.292 -0.420 RESID 111 (G): H 8.839 8.839 8.745 0.094 RESID 112 (E): N 118.157 118.157 119.406 -1.249 RESID 112 (E): HA 4.858 4.858 4.662 0.196 RESID 112 (E): CA 52.732 52.732 54.905 -2.173 RESID 112 (E): CB 31.513 31.513 32.146 -0.633 RESID 112 (E): H 8.136 8.136 7.626 0.510 RESID 113 (K): N 121.944 121.944 121.334 0.610 RESID 113 (K): HA 4.208 4.208 4.329 -0.121 RESID 113 (K): CA 55.810 55.810 56.013 -0.203 RESID 113 (K): CB 32.157 32.157 32.736 -0.579 RESID 113 (K): H 8.847 8.847 8.413 0.434 RESID 114 (R): N 126.520 126.520 120.063 6.457 RESID 114 (R): HA 4.064 4.064 4.231 -0.167 RESID 114 (R): CA 57.914 57.914 56.254 1.660 RESID 114 (R): CB 30.627 30.627 30.822 -0.195 RESID 114 (R): H 8.539 8.539 8.262 0.277 RESID 115 (Y): N 128.478 128.478 126.175 2.303 RESID 115 (Y): HA 4.671 4.671 4.910 -0.239 RESID 115 (Y): CA 56.519 56.519 57.301 -0.782 RESID 115 (Y): CB 40.193 40.193 42.083 -1.890 RESID 115 (Y): H 8.333 8.333 8.357 -0.024 RESID 116 (Y): N 127.101 127.101 127.673 -0.572 RESID 116 (Y): HA 4.553 4.553 4.770 -0.217 RESID 116 (Y): CA 58.502 58.502 57.639 0.863 RESID 116 (Y): CB 38.842 38.842 37.654 1.188 RESID 116 (Y): H 8.740 8.740 8.717 0.023 RESID 117 (L): N 125.574 125.574 123.822 1.752 RESID 117 (L): HA 4.394 4.394 4.277 0.117 RESID 117 (L): CA 57.384 57.384 56.680 0.704 RESID 117 (L): CB 43.272 43.272 43.045 0.227 RESID 117 (L): H 8.427 8.427 8.445 -0.018 RESID 118 (I): N 118.478 118.478 118.941 -0.463 RESID 118 (I): HA 4.199 4.199 4.267 -0.068 RESID 118 (I): CA 60.074 60.074 60.225 -0.151 RESID 118 (I): CB 40.895 40.895 40.015 0.880 RESID 118 (I): H 7.983 7.983 8.541 -0.558 RESID 119 (K): N 127.589 127.589 128.438 -0.849 RESID 119 (K): HA 4.778 4.778 4.717 0.061 RESID 119 (K): CA 53.232 53.232 53.156 0.076 RESID 119 (K): CB 32.581 32.581 31.171 1.410 RESID 119 (K): H 8.550 8.550 8.592 -0.042 RESID 120 (P): HA 4.534 4.534 4.771 -0.237 RESID 120 (P): CA 62.395 62.395 61.894 0.501 RESID 120 (P): CB 32.059 32.059 32.561 -0.502 RESID 121 (K): N 122.191 122.191 118.077 4.114 RESID 121 (K): HA 4.136 4.136 4.053 0.083 RESID 121 (K): CA 55.840 55.840 57.011 -1.171 RESID 121 (K): CB 33.162 33.162 31.774 1.388 RESID 121 (K): H 8.406 8.406 8.545 -0.139 RESID 122 (L): N 122.972 122.972 116.528 6.444 RESID 122 (L): HA 4.219 4.219 3.880 0.339 RESID 122 (L): CA 54.494 54.494 56.333 -1.839 RESID 122 (L): CB 41.990 41.990 40.121 1.869 RESID 122 (L): H 8.158 8.158 7.950 0.208 RESID 123 (H): N 121.608 121.608 119.088 2.520 RESID 123 (H): HA 4.776 4.776 4.774 0.002 RESID 123 (H): CA 53.651 53.651 53.857 -0.206 RESID 123 (H): CB 30.145 30.145 30.197 -0.052 RESID 123 (H): H 8.172 8.172 8.192 -0.020 RESID 124 (P): HA 4.085 4.085 4.422 -0.337 RESID 124 (P): CA 62.119 62.119 63.720 -1.601 RESID 124 (P): CB 33.900 33.900 30.000 3.900 RESID 125 (V): N 120.758 120.758 114.727 6.031 RESID 125 (V): HA 4.085 4.085 3.623 0.462 RESID 125 (V): CA 61.791 61.791 64.191 -2.400 RESID 125 (V): CB 32.635 32.635 29.710 2.925 RESID 125 (V): H 8.361 8.361 8.775 -0.414 RESID 126 (S): N 119.450 119.450 113.847 5.603 RESID 126 (S): HA 4.417 4.417 4.729 -0.312 RESID 126 (S): CA 57.522 57.522 57.478 0.044 RESID 126 (S): CB 63.634 63.634 66.479 -2.845 RESID 126 (S): H 8.323 8.323 7.644 0.679 N HA C CA CB H RESID 3 (M): -1.252 0.075 ----- -1.081 0.116 0.176 RESID 4 (G): -1.839 ----- ----- -0.814 ----- -0.422 RESID 5 (S): ----- -0.053 ----- -0.947 0.550 ----- RESID 6 (G): ----- ----- ----- -1.447 ----- ----- RESID 7 (D): 1.838 -0.193 ----- -0.560 0.856 0.579 RESID 8 (T): -0.679 -0.202 ----- -1.190 -0.540 0.133 RESID 9 (Q): -1.474 -0.108 ----- -0.838 -0.590 -1.177 RESID 10 (L): 0.553 -0.211 ----- -0.182 0.161 -1.411 RESID 11 (F): -3.317 -0.041 ----- -1.754 -0.091 -1.296 RESID 12 (N): -1.060 -0.239 ----- -1.136 -0.786 -0.283 RESID 13 (R): -0.889 -0.090 ----- -0.917 1.482 -0.707 RESID 14 (A): 0.134 -0.069 ----- -0.126 0.827 -0.572 RESID 15 (V): -0.449 -0.352 ----- 0.355 -0.171 0.270 RESID 16 (S): -2.407 0.117 ----- -1.241 -0.247 -0.744 RESID 17 (M): -1.737 -0.240 ----- -0.266 0.521 -0.727 RESID 18 (V): 5.306 -0.554 ----- 1.393 -0.409 -0.302 RESID 19 (E): -7.516 -0.373 ----- -1.647 0.135 -0.365 RESID 20 (K): -1.372 -0.105 ----- 1.306 1.115 -0.633 RESID 21 (N): -0.139 -0.031 ----- 1.516 0.921 -0.326 RESID 22 (K): 0.022 -0.162 ----- -0.332 0.749 0.253 RESID 23 (D): -0.033 -0.106 ----- -0.083 -1.023 -0.233 RESID 24 (I): 1.442 -0.106 ----- -1.829 -2.169 1.078 RESID 25 (R): -1.860 -0.125 ----- 0.432 0.263 -0.588 RESID 26 (S): -3.608 0.198 ----- -1.253 -0.735 -0.761 RESID 27 (L): 2.869 0.000 ----- -0.171 0.505 -0.163 RESID 28 (L): -0.114 -0.353 ----- -0.348 1.631 -0.554 RESID 29 (Q): 2.282 -0.120 ----- -0.761 0.021 -0.125 RESID 30 (C): -4.003 0.028 ----- 0.404 1.439 -0.938 RESID 31 (D): -0.568 -0.060 ----- -2.239 -2.559 1.227 RESID 32 (D): 2.176 0.098 ----- -1.327 -2.891 -0.784 RESID 33 (G): -3.053 ----- ----- -2.012 ----- -0.711 RESID 34 (I): ----- 0.010 ----- -0.936 -0.115 ----- RESID 35 (T): -1.578 -0.167 ----- 0.257 -0.569 0.324 RESID 36 (G): -0.352 ----- ----- -0.486 ----- -0.161 RESID 37 (K): -0.885 -0.155 ----- -1.214 -0.793 -0.083 RESID 38 (E): 0.051 -0.545 ----- 1.895 -1.980 -0.607 RESID 39 (R): 5.765 -0.218 ----- 0.820 -1.461 0.435 RESID 40 (L): 3.204 -0.124 ----- -1.438 -0.330 0.202 RESID 41 (K): -2.465 -0.115 ----- 0.471 -1.435 -0.325 RESID 42 (A): -2.001 0.298 ----- -0.501 0.678 -0.045 RESID 43 (Y): -3.514 -0.136 ----- 0.227 -1.476 -0.963 RESID 44 (G): -0.463 ----- ----- 0.213 ----- 0.109 RESID 45 (E): -0.642 0.403 ----- -2.096 1.192 -0.467 RESID 46 (L): 5.801 -0.040 ----- -0.792 -0.397 1.050 RESID 47 (I): 11.185 -0.072 ----- -1.044 1.128 0.797 RESID 48 (T): 1.386 0.282 ----- -4.488 0.914 0.522 RESID 49 (N): 2.806 -0.007 ----- -0.229 -0.070 -0.095 RESID 50 (D): 0.813 0.095 ----- -2.581 0.086 0.728 RESID 51 (K): 1.515 0.097 ----- -0.899 0.097 0.440 RESID 52 (W): 1.243 -0.258 ----- -0.694 -0.670 0.057 RESID 53 (T): 5.754 -0.757 ----- 1.001 -0.546 -0.239 RESID 54 (R): 0.945 0.004 ----- -2.079 0.673 -0.389 RESID 55 (N): 2.194 0.298 ----- -0.246 1.543 0.091 RESID 56 (R): -0.130 0.418 ----- -1.931 0.918 0.267 RESID 57 (P): ----- -0.213 ----- 0.138 -0.387 ----- RESID 58 (I): 2.381 0.181 ----- -1.866 1.282 -0.084 RESID 59 (V): 6.711 -0.207 ----- 0.089 -0.766 0.255 RESID 60 (S): 2.104 -0.151 ----- -0.602 0.783 0.096 RESID 61 (T): -0.286 0.374 ----- -0.775 0.674 0.204 RESID 62 (K): -2.816 0.834 ----- -0.291 3.764 0.232 RESID 63 (K): -4.782 -0.053 ----- -0.299 2.611 -0.482 RESID 64 (L): -4.473 0.151 ----- -0.284 1.704 -0.257 RESID 65 (D): -3.591 -0.241 ----- -1.087 -1.570 0.478 RESID 66 (K): -2.145 0.108 ----- -0.828 -0.218 -0.348 RESID 67 (E): -0.303 0.158 ----- -0.997 0.329 0.067 RESID 68 (G): 1.154 ----- ----- -0.492 ----- -0.664 RESID 69 (R): 2.111 -0.846 ----- 1.411 -1.860 0.995 RESID 70 (T): 0.522 -0.262 ----- 1.953 0.151 0.322 RESID 71 (H): 0.246 0.305 ----- -1.498 0.271 -0.393 RESID 72 (H): -6.195 -0.063 ----- 0.124 3.619 -0.343 RESID 73 (Y): -4.756 0.333 ----- -2.025 0.374 0.574 RESID 74 (M): -0.459 -0.663 ----- 0.189 1.040 -0.798 RESID 75 (R): -1.145 -0.188 ----- -1.001 0.555 -0.527 RESID 76 (F): -1.741 -0.666 ----- -0.359 -2.324 -0.644 RESID 77 (H): -2.696 -0.038 ----- -0.803 -1.098 -0.352 RESID 78 (V): -4.602 -0.053 ----- 0.611 -0.708 -1.501 RESID 79 (E): 1.831 0.323 ----- -0.707 1.697 -0.156 RESID 80 (S): 1.401 0.306 ----- -2.866 3.211 0.216 RESID 81 (K): 0.741 -0.184 ----- 0.772 -0.772 1.861 RESID 82 (K): -0.733 -0.064 ----- -0.328 1.564 0.196 RESID 83 (K): -0.835 0.000 ----- -0.649 2.969 -0.577 RESID 84 (I): -1.873 -0.229 ----- 0.080 0.541 -0.589 RESID 85 (A): -2.113 -0.137 ----- -0.264 1.030 -0.066 RESID 86 (L): -0.211 -0.033 ----- 0.735 -0.469 -0.664 RESID 87 (V): 1.110 -0.206 ----- -0.087 -1.593 0.042 RESID 88 (H): -2.812 -0.463 ----- 1.491 0.653 -0.479 RESID 89 (L): -6.742 0.016 ----- -0.401 -0.126 -1.074 RESID 90 (E): -4.050 -0.371 ----- -1.171 0.599 -0.586 RESID 91 (A): 0.077 -0.067 ----- -0.401 0.226 0.162 RESID 92 (K): 3.265 -0.346 ----- 0.450 0.433 0.282 RESID 93 (E): 2.507 -0.165 ----- 0.408 0.854 -0.514 RESID 94 (S): -1.992 0.338 ----- -4.620 0.126 0.515 RESID 95 (K): ----- -0.184 ----- -1.633 0.619 ----- RESID 96 (Q): 0.173 -0.282 ----- 1.027 -0.258 0.303 RESID 97 (N): -1.910 0.217 ----- 0.064 -0.568 0.486 RESID 98 (Y): -3.026 0.154 ----- -2.388 0.346 0.125 RESID 99 (Q): 1.734 -0.283 ----- 0.120 -1.572 0.050 RESID 100 (P): ----- -0.030 ----- 0.317 0.575 ----- RESID 101 (D): -0.218 0.110 ----- -1.106 0.367 -0.172 RESID 102 (F): 2.098 0.102 ----- -0.953 0.529 0.569 RESID 103 (I): -6.870 0.702 ----- -3.759 0.817 0.255 RESID 104 (N): 1.535 -0.315 ----- 0.055 -1.077 -0.791 RESID 105 (M): 4.305 0.092 ----- 0.976 -0.782 -0.097 RESID 106 (Y): 5.267 0.022 ----- -0.760 -1.034 0.106 RESID 107 (V): -2.603 0.462 ----- -1.118 1.019 -0.264 RESID 108 (D): 1.797 0.331 ----- 1.007 0.052 0.054 RESID 109 (V): 3.355 0.012 ----- 0.332 -0.706 0.995 RESID 110 (P): ----- -0.092 ----- 0.110 -0.588 ----- RESID 111 (G): 2.105 ----- ----- -0.420 ----- 0.094 RESID 112 (E): -1.249 0.196 ----- -2.173 -0.633 0.510 RESID 113 (K): 0.610 -0.121 ----- -0.203 -0.579 0.434 RESID 114 (R): 6.457 -0.167 ----- 1.660 -0.195 0.277 RESID 115 (Y): 2.303 -0.239 ----- -0.782 -1.890 -0.024 RESID 116 (Y): -0.572 -0.217 ----- 0.863 1.188 0.023 RESID 117 (L): 1.752 0.117 ----- 0.704 0.227 -0.018 RESID 118 (I): -0.463 -0.068 ----- -0.151 0.880 -0.558 RESID 119 (K): -0.849 0.061 ----- 0.076 1.410 -0.042 RESID 120 (P): ----- -0.237 ----- 0.501 -0.502 ----- RESID 121 (K): 4.114 0.083 ----- -1.171 1.388 -0.139 RESID 122 (L): 6.444 0.339 ----- -1.839 1.869 0.208 RESID 123 (H): 2.520 0.002 ----- -0.206 -0.052 -0.020 RESID 124 (P): ----- -0.337 ----- -1.601 3.900 ----- RESID 125 (V): 6.031 0.462 ----- -2.400 2.925 -0.414 RESID 126 (S): 5.603 -0.312 ----- 0.044 -2.845 0.679 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 116 Average Difference: -0.128 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 132 Average Difference: 0.008 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 125 Average Difference: 0.539 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 118 Average Difference: -0.178 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 116 Average Difference: 0.091 +/- 0.562 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 122.529 0.286 RESID 2 (A): HA 4.293 4.293 4.281 0.012 RESID 2 (A): CA 52.085 52.085 53.331 -1.246 RESID 2 (A): CB 19.067 19.067 19.253 -0.186 RESID 2 (A): H 8.102 8.102 8.682 -0.580 RESID 3 (M): N 119.897 119.897 114.749 5.148 RESID 3 (M): HA 4.401 4.401 4.108 0.293 RESID 3 (M): CA 55.339 55.339 56.744 -1.405 RESID 3 (M): CB 32.938 32.938 30.533 2.405 RESID 3 (M): H 8.501 8.501 8.443 0.058 RESID 4 (G): N 110.174 110.174 105.875 4.299 RESID 4 (G): CA 44.706 44.706 44.890 -0.184 RESID 4 (G): H 8.498 8.498 8.574 -0.076 RESID 5 (S): HA 4.368 4.368 4.282 0.086 RESID 5 (S): CA 58.467 58.467 59.528 -1.061 RESID 5 (S): CB 63.530 63.530 62.930 0.600 RESID 6 (G): CA 45.983 45.983 47.607 -1.624 RESID 7 (D): N 122.649 122.649 120.879 1.770 RESID 7 (D): HA 4.375 4.375 4.576 -0.201 RESID 7 (D): CA 56.523 56.523 57.149 -0.626 RESID 7 (D): CB 40.235 40.235 39.355 0.880 RESID 7 (D): H 8.457 8.457 7.900 0.557 RESID 8 (T): N 116.751 116.751 117.217 -0.466 RESID 8 (T): HA 3.853 3.853 4.068 -0.215 RESID 8 (T): CA 66.104 66.104 67.265 -1.161 RESID 8 (T): CB 68.047 68.047 68.553 -0.506 RESID 8 (T): H 8.128 8.128 8.141 -0.013 RESID 9 (Q): N 120.186 120.186 121.717 -1.531 RESID 9 (Q): HA 4.038 4.038 4.129 -0.091 RESID 9 (Q): CA 58.699 58.699 59.241 -0.542 RESID 9 (Q): CB 28.100 28.100 28.602 -0.501 RESID 9 (Q): H 7.831 7.831 8.980 -1.149 RESID 10 (L): N 120.735 120.735 120.513 0.222 RESID 10 (L): HA 3.917 3.917 4.164 -0.247 RESID 10 (L): CA 58.126 58.126 58.115 0.010 RESID 10 (L): CB 41.935 41.935 41.054 0.881 RESID 10 (L): H 7.670 7.670 9.047 -1.377 RESID 11 (F): N 117.802 117.802 121.354 -3.552 RESID 11 (F): HA 3.821 3.821 3.911 -0.090 RESID 11 (F): CA 60.224 60.224 62.144 -1.920 RESID 11 (F): CB 38.798 38.798 38.789 0.009 RESID 11 (F): H 7.939 7.939 9.284 -1.345 RESID 12 (N): N 117.152 117.152 118.477 -1.325 RESID 12 (N): HA 3.868 3.868 4.053 -0.185 RESID 12 (N): CA 55.410 55.410 56.713 -1.303 RESID 12 (N): CB 37.188 37.188 38.147 -0.959 RESID 12 (N): H 8.562 8.562 8.897 -0.335 RESID 13 (R): N 119.825 119.825 120.628 -0.803 RESID 13 (R): HA 3.914 3.914 4.039 -0.125 RESID 13 (R): CA 58.623 58.623 59.568 -0.945 RESID 13 (R): CB 31.719 31.719 30.289 1.430 RESID 13 (R): H 8.006 8.006 8.671 -0.665 RESID 14 (A): N 122.749 122.749 122.923 -0.174 RESID 14 (A): HA 3.938 3.938 4.003 -0.065 RESID 14 (A): CA 54.976 54.976 55.150 -0.174 RESID 14 (A): CB 19.446 19.446 18.701 0.745 RESID 14 (A): H 8.163 8.163 8.679 -0.516 RESID 15 (V): N 118.460 118.460 118.482 -0.022 RESID 15 (V): HA 3.219 3.219 3.706 -0.487 RESID 15 (V): CA 66.611 66.611 65.811 0.800 RESID 15 (V): CB 30.889 30.889 30.905 -0.016 RESID 15 (V): H 8.718 8.718 8.604 0.114 RESID 16 (S): N 113.102 113.102 116.187 -3.085 RESID 16 (S): HA 4.144 4.144 4.183 -0.039 RESID 16 (S): CA 60.888 60.888 61.604 -0.716 RESID 16 (S): CB 62.503 62.503 62.958 -0.455 RESID 16 (S): H 7.243 7.243 8.273 -1.030 RESID 17 (M): N 117.447 117.447 120.400 -2.953 RESID 17 (M): HA 3.875 3.875 4.063 -0.188 RESID 17 (M): CA 58.575 58.575 59.270 -0.695 RESID 17 (M): CB 33.489 33.489 32.706 0.783 RESID 17 (M): H 7.232 7.232 7.911 -0.679 RESID 18 (V): N 117.842 117.842 116.284 1.558 RESID 18 (V): HA 3.357 3.357 3.789 -0.432 RESID 18 (V): CA 66.065 66.065 65.676 0.389 RESID 18 (V): CB 31.686 31.686 30.763 0.923 RESID 18 (V): H 7.678 7.678 7.749 -0.071 RESID 19 (E): N 113.150 113.150 118.532 -5.382 RESID 19 (E): HA 3.618 3.618 4.049 -0.431 RESID 19 (E): CA 58.198 58.198 59.065 -0.867 RESID 19 (E): CB 29.786 29.786 29.930 -0.145 RESID 19 (E): H 8.378 8.378 8.457 -0.079 RESID 20 (K): N 114.076 114.076 114.627 -0.551 RESID 20 (K): HA 4.243 4.243 4.325 -0.082 RESID 20 (K): CA 55.725 55.725 55.020 0.705 RESID 20 (K): CB 33.032 33.032 32.632 0.401 RESID 20 (K): H 7.072 7.072 8.017 -0.945 RESID 21 (N): N 121.025 121.025 120.911 0.114 RESID 21 (N): HA 4.555 4.555 4.521 0.034 RESID 21 (N): CA 53.766 53.766 53.202 0.564 RESID 21 (N): CB 39.835 39.835 39.508 0.327 RESID 21 (N): H 7.230 7.230 7.907 -0.677 RESID 22 (K): N 128.112 128.112 127.136 0.976 RESID 22 (K): HA 3.698 3.698 3.925 -0.227 RESID 22 (K): CA 59.519 59.519 59.934 -0.415 RESID 22 (K): CB 32.140 32.140 31.512 0.628 RESID 22 (K): H 8.846 8.846 8.813 0.033 RESID 23 (D): N 120.250 120.250 121.260 -1.010 RESID 23 (D): HA 4.297 4.297 4.326 -0.029 RESID 23 (D): CA 56.787 56.787 57.358 -0.572 RESID 23 (D): CB 39.444 39.444 40.261 -0.817 RESID 23 (D): H 7.731 7.731 7.728 0.003 RESID 24 (I): N 121.988 121.988 121.028 0.960 RESID 24 (I): HA 3.219 3.219 3.277 -0.058 RESID 24 (I): CA 63.375 63.375 65.641 -2.266 RESID 24 (I): CB 35.424 35.424 37.626 -2.202 RESID 24 (I): H 8.431 8.431 9.152 -0.721 RESID 25 (R): N 118.181 118.181 120.372 -2.191 RESID 25 (R): HA 3.810 3.810 3.923 -0.113 RESID 25 (R): CA 60.546 60.546 60.110 0.436 RESID 25 (R): CB 30.205 30.205 29.954 0.251 RESID 25 (R): H 8.206 8.206 8.881 -0.675 RESID 26 (S): N 112.549 112.549 116.119 -3.570 RESID 26 (S): HA 4.373 4.373 4.172 0.201 RESID 26 (S): CA 61.040 61.040 62.320 -1.280 RESID 26 (S): CB 62.096 62.096 62.847 -0.751 RESID 26 (S): H 7.518 7.518 8.236 -0.718 RESID 27 (L): N 125.275 125.275 122.469 2.806 RESID 27 (L): HA 4.013 4.013 4.044 -0.031 RESID 27 (L): CA 57.652 57.652 57.373 0.279 RESID 27 (L): CB 42.548 42.548 41.916 0.631 RESID 27 (L): H 8.050 8.050 7.830 0.221 RESID 28 (L): N 114.725 114.725 113.379 1.346 RESID 28 (L): HA 3.863 3.863 4.216 -0.353 RESID 28 (L): CA 54.299 54.299 54.838 -0.539 RESID 28 (L): CB 42.874 42.874 41.794 1.080 RESID 28 (L): H 8.010 8.010 8.397 -0.387 RESID 29 (Q): N 116.444 116.444 114.430 2.014 RESID 29 (Q): HA 3.854 3.854 4.060 -0.206 RESID 29 (Q): CA 55.652 55.652 56.980 -1.329 RESID 29 (Q): CB 25.300 25.300 25.432 -0.132 RESID 29 (Q): H 7.972 7.972 8.144 -0.172 RESID 30 (C): N 116.363 116.363 119.689 -3.326 RESID 30 (C): HA 4.133 4.133 4.223 -0.090 RESID 30 (C): CA 61.559 61.559 60.524 1.035 RESID 30 (C): CB 27.701 27.701 25.748 1.952 RESID 30 (C): H 7.847 7.847 8.912 -1.065 RESID 31 (D): N 125.091 125.091 125.660 -0.569 RESID 31 (D): HA 4.598 4.598 4.823 -0.225 RESID 31 (D): CA 52.428 52.428 53.682 -1.254 RESID 31 (D): CB 39.156 39.156 40.821 -1.665 RESID 31 (D): H 9.918 9.918 8.755 1.163 RESID 32 (D): N 124.593 124.593 120.517 4.076 RESID 32 (D): HA 5.131 5.131 4.170 0.961 RESID 32 (D): CA 52.190 52.190 56.567 -4.377 RESID 32 (D): CB 41.542 41.542 40.497 1.045 RESID 32 (D): H 7.532 7.532 7.775 -0.243 RESID 33 (G): N 109.888 109.888 113.227 -3.339 RESID 33 (G): CA 44.840 44.840 45.075 -0.235 RESID 33 (G): H 7.912 7.912 8.959 -1.047 RESID 34 (I): HA 3.978 3.978 3.955 0.023 RESID 34 (I): CA 63.210 63.210 63.992 -0.782 RESID 34 (I): CB 38.027 38.027 38.693 -0.666 RESID 35 (T): N 109.823 109.823 110.417 -0.594 RESID 35 (T): HA 4.291 4.291 4.519 -0.228 RESID 35 (T): CA 61.511 61.511 61.007 0.505 RESID 35 (T): CB 68.374 68.374 68.736 -0.362 RESID 35 (T): H 7.995 7.995 8.078 -0.083 RESID 36 (G): N 109.916 109.916 110.029 -0.113 RESID 36 (G): CA 44.282 44.282 44.879 -0.597 RESID 36 (G): H 7.564 7.564 7.407 0.157 RESID 37 (K): N 119.833 119.833 121.840 -2.007 RESID 37 (K): HA 4.442 4.442 4.624 -0.182 RESID 37 (K): CA 54.520 54.520 55.157 -0.637 RESID 37 (K): CB 33.208 33.208 34.069 -0.861 RESID 37 (K): H 8.236 8.236 8.347 -0.111 RESID 38 (E): N 125.697 125.697 123.219 2.478 RESID 38 (E): HA 3.907 3.907 4.388 -0.481 RESID 38 (E): CA 56.731 56.731 55.552 1.179 RESID 38 (E): CB 29.779 29.779 31.908 -2.129 RESID 38 (E): H 8.175 8.175 8.707 -0.532 RESID 39 (R): N 128.738 128.738 121.824 6.914 RESID 39 (R): HA 4.260 4.260 4.479 -0.219 RESID 39 (R): CA 55.343 55.343 55.259 0.084 RESID 39 (R): CB 29.529 29.529 30.451 -0.922 RESID 39 (R): H 8.920 8.920 8.496 0.424 RESID 40 (L): N 127.659 127.659 124.367 3.292 RESID 40 (L): HA 4.488 4.488 4.533 -0.045 RESID 40 (L): CA 53.848 53.848 55.004 -1.155 RESID 40 (L): CB 42.333 42.333 42.871 -0.538 RESID 40 (L): H 8.670 8.670 8.439 0.231 RESID 41 (K): N 121.136 121.136 121.980 -0.844 RESID 41 (K): HA 4.647 4.647 4.637 0.010 RESID 41 (K): CA 55.062 55.062 54.773 0.289 RESID 41 (K): CB 35.064 35.064 36.482 -1.418 RESID 41 (K): H 8.273 8.273 8.218 0.055 RESID 42 (A): N 123.758 123.758 125.596 -1.838 RESID 42 (A): HA 5.605 5.605 5.089 0.516 RESID 42 (A): CA 50.529 50.529 51.059 -0.530 RESID 42 (A): CB 22.577 22.577 22.158 0.419 RESID 42 (A): H 8.488 8.488 8.362 0.126 RESID 43 (Y): N 116.716 116.716 119.541 -2.825 RESID 43 (Y): HA 4.758 4.758 4.811 -0.053 RESID 43 (Y): CA 55.975 55.975 55.879 0.096 RESID 43 (Y): CB 38.409 38.409 39.228 -0.819 RESID 43 (Y): H 8.123 8.123 9.244 -1.121 RESID 44 (G): N 106.591 106.591 106.681 -0.090 RESID 44 (G): CA 45.172 45.172 44.918 0.254 RESID 44 (G): H 8.663 8.663 8.791 -0.128 RESID 45 (E): N 118.850 118.850 121.794 -2.944 RESID 45 (E): HA 4.310 4.310 4.031 0.279 RESID 45 (E): CA 56.286 56.286 57.871 -1.585 RESID 45 (E): CB 31.304 31.304 28.567 2.737 RESID 45 (E): H 8.287 8.287 8.417 -0.130 RESID 46 (L): N 124.692 124.692 122.211 2.481 RESID 46 (L): HA 4.361 4.361 3.781 0.580 RESID 46 (L): CA 54.967 54.967 57.254 -2.287 RESID 46 (L): CB 41.980 41.980 41.610 0.370 RESID 46 (L): H 9.010 9.010 8.534 0.476 RESID 47 (I): N 123.302 123.302 115.824 7.478 RESID 47 (I): HA 4.272 4.272 3.860 0.412 RESID 47 (I): CA 60.399 60.399 61.203 -0.804 RESID 47 (I): CB 38.676 38.676 35.973 2.703 RESID 47 (I): H 8.407 8.407 8.122 0.285 RESID 48 (T): N 117.749 117.749 112.577 5.172 RESID 48 (T): HA 4.330 4.330 3.890 0.440 RESID 48 (T): CA 61.234 61.234 65.108 -3.874 RESID 48 (T): CB 69.327 69.327 68.749 0.578 RESID 48 (T): H 8.183 8.183 7.746 0.437 RESID 49 (N): N 120.102 120.102 116.936 3.166 RESID 49 (N): HA 4.585 4.585 4.656 -0.071 RESID 49 (N): CA 53.193 53.193 53.323 -0.130 RESID 49 (N): CB 38.261 38.261 39.224 -0.963 RESID 49 (N): H 8.418 8.418 8.208 0.210 RESID 50 (D): N 119.783 119.783 119.560 0.223 RESID 50 (D): HA 4.454 4.454 4.534 -0.080 RESID 50 (D): CA 53.950 53.950 55.678 -1.728 RESID 50 (D): CB 41.231 41.231 41.867 -0.636 RESID 50 (D): H 8.096 8.096 8.391 -0.295 RESID 51 (K): N 120.547 120.547 118.071 2.476 RESID 51 (K): HA 4.017 4.017 4.114 -0.097 RESID 51 (K): CA 56.633 56.633 56.254 0.379 RESID 51 (K): CB 32.052 32.052 31.740 0.312 RESID 51 (K): H 8.173 8.173 8.383 -0.210 RESID 52 (W): N 120.062 120.062 120.151 -0.089 RESID 52 (W): HA 4.617 4.617 4.821 -0.204 RESID 52 (W): CA 57.045 57.045 58.547 -1.502 RESID 52 (W): CB 29.251 29.251 29.532 -0.281 RESID 52 (W): H 8.094 8.094 7.931 0.163 RESID 53 (T): N 115.770 115.770 112.911 2.859 RESID 53 (T): HA 4.262 4.262 4.190 0.072 RESID 53 (T): CA 61.625 61.625 63.468 -1.843 RESID 53 (T): CB 69.153 69.153 68.168 0.985 RESID 53 (T): H 7.789 7.789 8.084 -0.295 RESID 54 (R): N 122.136 122.136 118.125 4.011 RESID 54 (R): HA 4.133 4.133 4.021 0.112 RESID 54 (R): CA 56.038 56.038 58.461 -2.423 RESID 54 (R): CB 30.441 30.441 28.495 1.946 RESID 54 (R): H 8.191 8.191 8.013 0.178 RESID 55 (N): N 117.842 117.842 118.268 -0.426 RESID 55 (N): HA 4.713 4.713 4.703 0.010 RESID 55 (N): CA 52.873 52.873 52.984 -0.111 RESID 55 (N): CB 38.769 38.769 39.944 -1.175 RESID 55 (N): H 8.205 8.205 8.573 -0.368 RESID 56 (R): N 121.615 121.615 121.394 0.221 RESID 56 (R): HA 4.542 4.542 4.839 -0.297 RESID 56 (R): CA 53.765 53.765 53.710 0.055 RESID 56 (R): CB 30.009 30.009 30.165 -0.156 RESID 56 (R): H 8.246 8.246 8.440 -0.194 RESID 57 (P): HA 4.273 4.273 4.684 -0.411 RESID 57 (P): CA 62.424 62.424 61.670 0.754 RESID 57 (P): CB 31.987 31.987 32.999 -1.012 RESID 58 (I): N 122.700 122.700 120.286 2.414 RESID 58 (I): HA 4.089 4.089 3.989 0.100 RESID 58 (I): CA 60.655 60.655 62.428 -1.773 RESID 58 (I): CB 37.111 37.111 36.252 0.859 RESID 58 (I): H 8.098 8.098 8.219 -0.121 RESID 59 (V): N 124.097 124.097 118.361 5.736 RESID 59 (V): HA 4.549 4.549 4.521 0.028 RESID 59 (V): CA 59.613 59.613 60.148 -0.535 RESID 59 (V): CB 34.980 34.980 35.590 -0.610 RESID 59 (V): H 8.167 8.167 8.254 -0.087 RESID 60 (S): N 119.752 119.752 118.255 1.497 RESID 60 (S): HA 5.136 5.136 4.994 0.142 RESID 60 (S): CA 56.467 56.467 57.406 -0.939 RESID 60 (S): CB 64.890 64.890 63.384 1.506 RESID 60 (S): H 8.592 8.592 8.506 0.086 RESID 61 (T): N 117.559 117.559 117.625 -0.066 RESID 61 (T): HA 4.576 4.576 4.222 0.354 RESID 61 (T): CA 61.348 61.348 62.159 -0.811 RESID 61 (T): CB 70.276 70.276 68.871 1.405 RESID 61 (T): H 9.214 9.214 8.583 0.631 RESID 62 (K): N 123.743 123.743 127.129 -3.386 RESID 62 (K): HA 5.507 5.507 4.394 1.113 RESID 62 (K): CA 54.843 54.843 56.371 -1.528 RESID 62 (K): CB 35.211 35.211 31.892 3.319 RESID 62 (K): H 8.687 8.687 8.189 0.498 RESID 63 (K): N 121.218 121.218 125.340 -4.122 RESID 63 (K): HA 4.595 4.595 4.511 0.084 RESID 63 (K): CA 54.760 54.760 55.378 -0.618 RESID 63 (K): CB 36.712 36.712 34.676 2.036 RESID 63 (K): H 8.797 8.797 8.483 0.314 RESID 64 (L): N 124.605 124.605 127.951 -3.346 RESID 64 (L): HA 4.920 4.920 5.190 -0.270 RESID 64 (L): CA 53.797 53.797 53.868 -0.071 RESID 64 (L): CB 43.553 43.553 42.803 0.750 RESID 64 (L): H 8.604 8.604 8.747 -0.143 RESID 65 (D): N 122.577 122.577 126.911 -4.334 RESID 65 (D): HA 4.664 4.664 4.937 -0.273 RESID 65 (D): CA 51.824 51.824 53.216 -1.392 RESID 65 (D): CB 41.277 41.277 42.729 -1.452 RESID 65 (D): H 8.455 8.455 8.265 0.190 RESID 66 (K): N 117.718 117.718 121.094 -3.376 RESID 66 (K): HA 4.052 4.052 3.972 0.080 RESID 66 (K): CA 58.116 58.116 59.169 -1.053 RESID 66 (K): CB 31.677 31.677 31.758 -0.081 RESID 66 (K): H 8.339 8.339 8.718 -0.379 RESID 67 (E): N 118.253 118.253 119.027 -0.774 RESID 67 (E): HA 4.323 4.323 4.213 0.110 RESID 67 (E): CA 56.018 56.018 56.694 -0.676 RESID 67 (E): CB 29.587 29.587 29.782 -0.195 RESID 67 (E): H 8.096 8.096 8.026 0.070 RESID 68 (G): N 107.960 107.960 106.081 1.879 RESID 68 (G): CA 45.213 45.213 44.966 0.247 RESID 68 (G): H 8.168 8.168 8.528 -0.360 RESID 69 (R): N 121.436 121.436 119.712 1.724 RESID 69 (R): HA 4.482 4.482 4.851 -0.369 RESID 69 (R): CA 54.229 54.229 53.402 0.827 RESID 69 (R): CB 30.399 30.399 31.550 -1.151 RESID 69 (R): H 8.590 8.590 7.588 1.002 RESID 70 (T): N 120.709 120.709 120.797 -0.088 RESID 70 (T): HA 4.298 4.298 5.022 -0.725 RESID 70 (T): CA 64.365 64.365 61.509 2.856 RESID 70 (T): CB 68.832 68.832 68.767 0.065 RESID 70 (T): H 8.822 8.822 9.004 -0.182 RESID 71 (H): N 127.496 127.496 127.331 0.165 RESID 71 (H): HA 5.138 5.138 4.790 0.348 RESID 71 (H): CA 53.948 53.948 55.156 -1.208 RESID 71 (H): CB 31.791 31.791 31.874 -0.083 RESID 71 (H): H 9.384 9.384 9.727 -0.343 RESID 72 (H): N 121.684 121.684 127.289 -5.605 RESID 72 (H): HA 5.094 5.094 4.677 0.417 RESID 72 (H): CA 54.390 54.390 55.265 -0.875 RESID 72 (H): CB 33.961 33.961 30.655 3.306 RESID 72 (H): H 9.076 9.076 9.374 -0.298 RESID 73 (Y): N 121.287 121.287 125.521 -4.234 RESID 73 (Y): HA 5.305 5.305 4.895 0.410 RESID 73 (Y): CA 56.017 56.017 57.576 -1.559 RESID 73 (Y): CB 39.479 39.479 38.445 1.034 RESID 73 (Y): H 9.305 9.305 8.858 0.447 RESID 74 (M): N 124.078 124.078 125.139 -1.061 RESID 74 (M): HA 4.867 4.867 5.481 -0.614 RESID 74 (M): CA 54.701 54.701 54.514 0.187 RESID 74 (M): CB 38.007 38.007 37.023 0.984 RESID 74 (M): H 8.761 8.761 8.633 0.128 RESID 75 (R): N 123.962 123.962 124.317 -0.355 RESID 75 (R): HA 5.471 5.471 5.575 -0.104 RESID 75 (R): CA 53.340 53.340 54.586 -1.246 RESID 75 (R): CB 34.441 34.441 33.417 1.024 RESID 75 (R): H 8.427 8.427 8.699 -0.272 RESID 76 (F): N 114.935 114.935 116.100 -1.165 RESID 76 (F): HA 4.621 4.621 5.138 -0.517 RESID 76 (F): CA 55.856 55.856 56.651 -0.795 RESID 76 (F): CB 39.167 39.167 41.511 -2.344 RESID 76 (F): H 8.296 8.296 8.881 -0.585 RESID 77 (H): N 117.830 117.830 119.675 -1.845 RESID 77 (H): HA 5.451 5.451 5.729 -0.278 RESID 77 (H): CA 54.767 54.767 55.525 -0.758 RESID 77 (H): CB 31.102 31.102 33.041 -1.939 RESID 77 (H): H 9.190 9.190 9.612 -0.422 RESID 78 (V): N 114.372 114.372 118.064 -3.692 RESID 78 (V): HA 5.110 5.110 4.992 0.118 RESID 78 (V): CA 59.653 59.653 59.109 0.544 RESID 78 (V): CB 35.073 35.073 35.798 -0.725 RESID 78 (V): H 7.860 7.860 9.448 -1.588 RESID 79 (E): N 126.076 126.076 123.112 2.964 RESID 79 (E): HA 5.400 5.400 4.878 0.522 RESID 79 (E): CA 54.316 54.316 55.359 -1.043 RESID 79 (E): CB 34.060 34.060 31.659 2.401 RESID 79 (E): H 9.213 9.213 9.183 0.030 RESID 80 (S): N 124.627 124.627 122.784 1.843 RESID 80 (S): HA 4.892 4.892 4.583 0.309 RESID 80 (S): CA 54.930 54.930 57.740 -2.810 RESID 80 (S): CB 67.503 67.503 64.065 3.438 RESID 80 (S): H 9.464 9.464 9.336 0.128 RESID 81 (K): N 119.240 119.240 119.513 -0.273 RESID 81 (K): HA 4.000 4.000 4.144 -0.144 RESID 81 (K): CA 59.099 59.099 58.699 0.400 RESID 81 (K): CB 31.721 31.721 32.472 -0.751 RESID 81 (K): H 10.052 10.052 8.526 1.526 RESID 82 (K): N 114.688 114.688 114.844 -0.156 RESID 82 (K): HA 4.365 4.365 4.433 -0.068 RESID 82 (K): CA 56.211 56.211 56.282 -0.071 RESID 82 (K): CB 36.484 36.484 34.662 1.822 RESID 82 (K): H 7.782 7.782 8.067 -0.285 RESID 83 (K): N 118.992 118.992 119.718 -0.726 RESID 83 (K): HA 4.749 4.749 4.695 0.054 RESID 83 (K): CA 53.590 53.590 54.800 -1.210 RESID 83 (K): CB 39.218 39.218 36.199 3.019 RESID 83 (K): H 7.962 7.962 7.683 0.279 RESID 84 (I): N 118.513 118.513 120.333 -1.820 RESID 84 (I): HA 4.556 4.556 4.845 -0.289 RESID 84 (I): CA 60.643 60.643 60.561 0.082 RESID 84 (I): CB 39.946 39.946 38.605 1.341 RESID 84 (I): H 7.927 7.927 8.514 -0.587 RESID 85 (A): N 127.327 127.327 130.109 -2.782 RESID 85 (A): HA 5.048 5.048 5.066 -0.018 RESID 85 (A): CA 49.316 49.316 49.647 -0.331 RESID 85 (A): CB 24.205 24.205 22.726 1.479 RESID 85 (A): H 9.211 9.211 9.231 -0.020 RESID 86 (L): N 122.978 122.978 121.950 1.028 RESID 86 (L): HA 4.554 4.554 4.638 -0.084 RESID 86 (L): CA 53.671 53.671 52.939 0.732 RESID 86 (L): CB 44.396 44.396 44.982 -0.586 RESID 86 (L): H 8.312 8.312 9.007 -0.695 RESID 87 (V): N 127.511 127.511 126.740 0.771 RESID 87 (V): HA 4.244 4.244 4.408 -0.164 RESID 87 (V): CA 60.226 60.226 60.419 -0.193 RESID 87 (V): CB 31.609 31.609 33.331 -1.722 RESID 87 (V): H 9.017 9.017 9.053 -0.036 RESID 88 (H): N 124.227 124.227 127.287 -3.060 RESID 88 (H): HA 4.687 4.687 4.890 -0.203 RESID 88 (H): CA 54.314 54.314 52.877 1.437 RESID 88 (H): CB 33.245 33.245 32.082 1.163 RESID 88 (H): H 8.104 8.104 8.903 -0.799 RESID 89 (L): N 121.992 121.992 129.404 -7.412 RESID 89 (L): HA 5.050 5.050 5.164 -0.114 RESID 89 (L): CA 52.983 52.983 53.779 -0.796 RESID 89 (L): CB 46.355 46.355 46.272 0.083 RESID 89 (L): H 8.600 8.600 9.470 -0.870 RESID 90 (E): N 121.551 121.551 125.933 -4.382 RESID 90 (E): HA 5.253 5.253 5.743 -0.490 RESID 90 (E): CA 53.422 53.422 54.296 -0.874 RESID 90 (E): CB 33.238 33.238 33.235 0.003 RESID 90 (E): H 8.816 8.816 9.451 -0.635 RESID 91 (A): N 128.266 128.266 126.942 1.324 RESID 91 (A): HA 5.385 5.385 5.411 -0.026 RESID 91 (A): CA 49.164 49.164 50.179 -1.015 RESID 91 (A): CB 23.227 23.227 23.310 -0.083 RESID 91 (A): H 9.287 9.287 8.599 0.688 RESID 92 (K): N 121.573 121.573 119.287 2.286 RESID 92 (K): HA 4.884 4.884 5.396 -0.512 RESID 92 (K): CA 54.365 54.365 54.239 0.126 RESID 92 (K): CB 36.427 36.427 35.679 0.748 RESID 92 (K): H 9.160 9.160 8.966 0.194 RESID 93 (E): N 127.022 127.022 126.338 0.684 RESID 93 (E): HA 4.145 4.145 4.505 -0.360 RESID 93 (E): CA 56.227 56.227 55.441 0.786 RESID 93 (E): CB 30.986 30.986 31.331 -0.345 RESID 93 (E): H 8.525 8.525 9.256 -0.731 RESID 94 (S): N 120.676 120.676 122.383 -1.707 RESID 94 (S): HA 4.416 4.416 4.100 0.316 RESID 94 (S): CA 57.241 57.241 61.908 -4.667 RESID 94 (S): CB 63.634 63.634 63.243 0.391 RESID 94 (S): H 8.877 8.877 9.000 -0.123 RESID 95 (K): HA 4.212 4.212 4.490 -0.278 RESID 95 (K): CA 56.036 56.036 57.724 -1.688 RESID 95 (K): CB 33.113 33.113 33.063 0.050 RESID 96 (Q): N 118.641 118.641 116.643 1.998 RESID 96 (Q): HA 4.140 4.140 4.306 -0.166 RESID 96 (Q): CA 56.338 56.338 55.103 1.235 RESID 96 (Q): CB 28.958 28.958 28.895 0.063 RESID 96 (Q): H 8.335 8.335 8.059 0.276 RESID 97 (N): N 116.545 116.545 118.739 -2.194 RESID 97 (N): HA 4.511 4.511 4.500 0.011 RESID 97 (N): CA 53.163 53.163 53.200 -0.037 RESID 97 (N): CB 38.370 38.370 39.142 -0.772 RESID 97 (N): H 8.199 8.199 7.971 0.228 RESID 98 (Y): N 119.134 119.134 121.823 -2.689 RESID 98 (Y): HA 4.482 4.482 4.227 0.255 RESID 98 (Y): CA 57.458 57.458 60.327 -2.869 RESID 98 (Y): CB 38.539 38.539 38.781 -0.242 RESID 98 (Y): H 7.918 7.918 8.595 -0.677 RESID 99 (Q): N 119.975 119.975 116.209 3.766 RESID 99 (Q): HA 4.440 4.440 4.670 -0.230 RESID 99 (Q): CA 53.092 53.092 52.628 0.464 RESID 99 (Q): CB 27.891 27.891 30.126 -2.235 RESID 99 (Q): H 7.992 7.992 7.745 0.247 RESID 100 (P): HA 4.294 4.294 4.224 0.070 RESID 100 (P): CA 62.415 62.415 62.196 0.219 RESID 100 (P): CB 32.538 32.538 32.047 0.491 RESID 101 (D): N 120.964 120.964 121.300 -0.336 RESID 101 (D): HA 4.654 4.654 4.424 0.230 RESID 101 (D): CA 52.845 52.845 53.273 -0.428 RESID 101 (D): CB 42.316 42.316 41.722 0.594 RESID 101 (D): H 8.225 8.225 8.852 -0.627 RESID 102 (F): N 122.913 122.913 124.076 -1.163 RESID 102 (F): HA 4.642 4.642 4.270 0.372 RESID 102 (F): CA 57.341 57.341 59.174 -1.833 RESID 102 (F): CB 38.576 38.576 38.575 0.001 RESID 102 (F): H 9.014 9.014 8.456 0.558 RESID 103 (I): N 117.131 117.131 124.313 -7.182 RESID 103 (I): HA 4.464 4.464 4.030 0.434 RESID 103 (I): CA 60.346 60.346 63.531 -3.185 RESID 103 (I): CB 39.243 39.243 39.175 0.068 RESID 103 (I): H 8.765 8.765 9.291 -0.526 RESID 104 (N): N 117.264 117.264 117.011 0.253 RESID 104 (N): HA 4.913 4.913 5.159 -0.246 RESID 104 (N): CA 52.710 52.710 52.349 0.361 RESID 104 (N): CB 41.361 41.361 42.565 -1.204 RESID 104 (N): H 7.441 7.441 8.226 -0.785 RESID 105 (M): N 125.685 125.685 124.634 1.051 RESID 105 (M): HA 5.484 5.484 5.436 0.048 RESID 105 (M): CA 56.071 56.071 54.593 1.478 RESID 105 (M): CB 34.514 34.514 35.498 -0.984 RESID 105 (M): H 9.244 9.244 8.437 0.807 RESID 106 (Y): N 125.856 125.856 122.168 3.688 RESID 106 (Y): HA 5.438 5.438 5.486 -0.048 RESID 106 (Y): CA 54.552 54.552 55.089 -0.537 RESID 106 (Y): CB 40.104 40.104 41.176 -1.072 RESID 106 (Y): H 8.893 8.893 8.892 0.001 RESID 107 (V): N 117.033 117.033 119.782 -2.749 RESID 107 (V): HA 4.957 4.957 4.765 0.192 RESID 107 (V): CA 60.008 60.008 60.922 -0.914 RESID 107 (V): CB 35.319 35.319 34.857 0.462 RESID 107 (V): H 9.041 9.041 9.398 -0.357 RESID 108 (D): N 129.995 129.995 128.537 1.458 RESID 108 (D): HA 5.240 5.240 5.022 0.218 RESID 108 (D): CA 52.975 52.975 51.967 1.008 RESID 108 (D): CB 42.245 42.245 42.557 -0.312 RESID 108 (D): H 9.382 9.382 9.400 -0.018 RESID 109 (V): N 129.641 129.641 126.005 3.636 RESID 109 (V): HA 4.464 4.464 4.464 -0.000 RESID 109 (V): CA 58.694 58.694 58.382 0.312 RESID 109 (V): CB 33.061 33.061 33.309 -0.248 RESID 109 (V): H 9.181 9.181 8.244 0.937 RESID 110 (P): HA 4.288 4.288 4.352 -0.064 RESID 110 (P): CA 64.107 64.107 64.373 -0.266 RESID 110 (P): CB 31.557 31.557 31.994 -0.437 RESID 111 (G): N 112.873 112.873 111.922 0.951 RESID 111 (G): CA 44.872 44.872 45.964 -1.092 RESID 111 (G): H 8.839 8.839 8.704 0.135 RESID 112 (E): N 118.157 118.157 121.411 -3.254 RESID 112 (E): HA 4.858 4.858 4.637 0.221 RESID 112 (E): CA 52.732 52.732 54.591 -1.859 RESID 112 (E): CB 31.513 31.513 30.883 0.630 RESID 112 (E): H 8.136 8.136 7.723 0.413 RESID 113 (K): N 121.944 121.944 121.723 0.221 RESID 113 (K): HA 4.208 4.208 4.321 -0.113 RESID 113 (K): CA 55.810 55.810 55.714 0.097 RESID 113 (K): CB 32.157 32.157 32.643 -0.486 RESID 113 (K): H 8.847 8.847 8.420 0.427 RESID 114 (R): N 126.520 126.520 121.255 5.265 RESID 114 (R): HA 4.064 4.064 4.454 -0.390 RESID 114 (R): CA 57.914 57.914 56.776 1.138 RESID 114 (R): CB 30.627 30.627 30.228 0.399 RESID 114 (R): H 8.539 8.539 8.376 0.163 RESID 115 (Y): N 128.478 128.478 127.544 0.934 RESID 115 (Y): HA 4.671 4.671 4.771 -0.100 RESID 115 (Y): CA 56.519 56.519 56.445 0.074 RESID 115 (Y): CB 40.193 40.193 41.192 -0.999 RESID 115 (Y): H 8.333 8.333 9.347 -1.014 RESID 116 (Y): N 127.101 127.101 128.134 -1.033 RESID 116 (Y): HA 4.553 4.553 4.758 -0.205 RESID 116 (Y): CA 58.502 58.502 57.978 0.524 RESID 116 (Y): CB 38.842 38.842 37.467 1.375 RESID 116 (Y): H 8.740 8.740 8.915 -0.175 RESID 117 (L): N 125.574 125.574 127.605 -2.031 RESID 117 (L): HA 4.394 4.394 4.378 0.016 RESID 117 (L): CA 57.384 57.384 57.434 -0.050 RESID 117 (L): CB 43.272 43.272 42.941 0.331 RESID 117 (L): H 8.427 8.427 8.553 -0.126 RESID 118 (I): N 118.478 118.478 118.177 0.301 RESID 118 (I): HA 4.199 4.199 4.260 -0.061 RESID 118 (I): CA 60.074 60.074 60.167 -0.093 RESID 118 (I): CB 40.895 40.895 40.140 0.755 RESID 118 (I): H 7.983 7.983 8.245 -0.262 RESID 119 (K): N 127.589 127.589 128.473 -0.884 RESID 119 (K): HA 4.778 4.778 4.579 0.199 RESID 119 (K): CA 53.232 53.232 53.069 0.163 RESID 119 (K): CB 32.581 32.581 31.277 1.304 RESID 119 (K): H 8.550 8.550 8.569 -0.019 RESID 120 (P): HA 4.534 4.534 4.812 -0.278 RESID 120 (P): CA 62.395 62.395 62.324 0.071 RESID 120 (P): CB 32.059 32.059 32.467 -0.408 RESID 121 (K): N 122.191 122.191 123.397 -1.206 RESID 121 (K): HA 4.136 4.136 4.188 -0.052 RESID 121 (K): CA 55.840 55.840 55.867 -0.028 RESID 121 (K): CB 33.162 33.162 29.734 3.428 RESID 121 (K): H 8.406 8.406 8.532 -0.126 RESID 122 (L): N 122.972 122.972 120.120 2.852 RESID 122 (L): HA 4.219 4.219 3.817 0.402 RESID 122 (L): CA 54.494 54.494 56.219 -1.725 RESID 122 (L): CB 41.990 41.990 41.750 0.240 RESID 122 (L): H 8.158 8.158 8.510 -0.352 RESID 123 (H): N 121.608 121.608 111.107 10.501 RESID 123 (H): HA 4.776 4.776 4.850 -0.074 RESID 123 (H): CA 53.651 53.651 52.967 0.685 RESID 123 (H): CB 30.145 30.145 29.971 0.174 RESID 123 (H): H 8.172 8.172 7.531 0.641 RESID 124 (P): HA 4.085 4.085 4.476 -0.391 RESID 124 (P): CA 62.119 62.119 63.098 -0.979 RESID 124 (P): CB 33.900 33.900 31.422 2.478 RESID 125 (V): N 120.758 120.758 123.366 -2.608 RESID 125 (V): HA 4.085 4.085 3.558 0.527 RESID 125 (V): CA 61.791 61.791 65.653 -3.862 RESID 125 (V): CB 32.635 32.635 30.686 1.950 RESID 125 (V): H 8.361 8.361 8.447 -0.086 RESID 126 (S): N 119.450 119.450 114.892 4.558 RESID 126 (S): HA 4.417 4.417 4.564 -0.147 RESID 126 (S): CA 57.522 57.522 58.833 -1.311 RESID 126 (S): CB 63.634 63.634 66.138 -2.504 RESID 126 (S): H 8.323 8.323 8.570 -0.247 N HA C CA CB H RESID 3 (M): 5.148 0.293 ----- -1.405 2.405 0.058 RESID 4 (G): 4.299 ----- ----- -0.184 ----- -0.076 RESID 5 (S): ----- 0.086 ----- -1.061 0.600 ----- RESID 6 (G): ----- ----- ----- -1.624 ----- ----- RESID 7 (D): 1.770 -0.201 ----- -0.626 0.880 0.557 RESID 8 (T): -0.466 -0.215 ----- -1.161 -0.506 -0.013 RESID 9 (Q): -1.531 -0.091 ----- -0.542 -0.501 -1.149 RESID 10 (L): 0.222 -0.247 ----- 0.010 0.881 -1.377 RESID 11 (F): -3.552 -0.090 ----- -1.920 0.009 -1.345 RESID 12 (N): -1.325 -0.185 ----- -1.303 -0.959 -0.335 RESID 13 (R): -0.803 -0.125 ----- -0.945 1.430 -0.665 RESID 14 (A): -0.174 -0.065 ----- -0.174 0.745 -0.516 RESID 15 (V): -0.022 -0.487 ----- 0.800 -0.016 0.114 RESID 16 (S): -3.085 -0.039 ----- -0.716 -0.455 -1.030 RESID 17 (M): -2.953 -0.188 ----- -0.695 0.783 -0.679 RESID 18 (V): 1.558 -0.432 ----- 0.389 0.923 -0.071 RESID 19 (E): -5.382 -0.431 ----- -0.867 -0.145 -0.079 RESID 20 (K): -0.551 -0.082 ----- 0.705 0.401 -0.945 RESID 21 (N): 0.114 0.034 ----- 0.564 0.327 -0.677 RESID 22 (K): 0.976 -0.227 ----- -0.415 0.628 0.033 RESID 23 (D): -1.010 -0.029 ----- -0.572 -0.817 0.003 RESID 24 (I): 0.960 -0.058 ----- -2.266 -2.202 -0.721 RESID 25 (R): -2.191 -0.113 ----- 0.436 0.251 -0.675 RESID 26 (S): -3.570 0.201 ----- -1.280 -0.751 -0.718 RESID 27 (L): 2.806 -0.031 ----- 0.279 0.631 0.221 RESID 28 (L): 1.346 -0.353 ----- -0.539 1.080 -0.387 RESID 29 (Q): 2.014 -0.206 ----- -1.329 -0.132 -0.172 RESID 30 (C): -3.326 -0.090 ----- 1.035 1.952 -1.065 RESID 31 (D): -0.569 -0.225 ----- -1.254 -1.665 1.163 RESID 32 (D): 4.076 0.961 ----- -4.377 1.045 -0.243 RESID 33 (G): -3.339 ----- ----- -0.235 ----- -1.047 RESID 34 (I): ----- 0.023 ----- -0.782 -0.666 ----- RESID 35 (T): -0.594 -0.228 ----- 0.505 -0.362 -0.083 RESID 36 (G): -0.113 ----- ----- -0.597 ----- 0.157 RESID 37 (K): -2.007 -0.182 ----- -0.637 -0.861 -0.111 RESID 38 (E): 2.478 -0.481 ----- 1.179 -2.129 -0.532 RESID 39 (R): 6.914 -0.219 ----- 0.084 -0.922 0.424 RESID 40 (L): 3.292 -0.045 ----- -1.155 -0.538 0.231 RESID 41 (K): -0.844 0.010 ----- 0.289 -1.418 0.055 RESID 42 (A): -1.838 0.516 ----- -0.530 0.419 0.126 RESID 43 (Y): -2.825 -0.053 ----- 0.096 -0.819 -1.121 RESID 44 (G): -0.090 ----- ----- 0.254 ----- -0.128 RESID 45 (E): -2.944 0.279 ----- -1.585 2.737 -0.130 RESID 46 (L): 2.481 0.580 ----- -2.287 0.370 0.476 RESID 47 (I): 7.478 0.412 ----- -0.804 2.703 0.285 RESID 48 (T): 5.172 0.440 ----- -3.874 0.578 0.437 RESID 49 (N): 3.166 -0.071 ----- -0.130 -0.963 0.210 RESID 50 (D): 0.223 -0.080 ----- -1.728 -0.636 -0.295 RESID 51 (K): 2.476 -0.097 ----- 0.379 0.312 -0.210 RESID 52 (W): -0.089 -0.204 ----- -1.502 -0.281 0.163 RESID 53 (T): 2.859 0.072 ----- -1.843 0.985 -0.295 RESID 54 (R): 4.011 0.112 ----- -2.423 1.946 0.178 RESID 55 (N): -0.426 0.010 ----- -0.111 -1.175 -0.368 RESID 56 (R): 0.221 -0.297 ----- 0.055 -0.156 -0.194 RESID 57 (P): ----- -0.411 ----- 0.754 -1.012 ----- RESID 58 (I): 2.414 0.100 ----- -1.773 0.859 -0.121 RESID 59 (V): 5.736 0.028 ----- -0.535 -0.610 -0.087 RESID 60 (S): 1.497 0.142 ----- -0.939 1.506 0.086 RESID 61 (T): -0.066 0.354 ----- -0.811 1.405 0.631 RESID 62 (K): -3.386 1.113 ----- -1.528 3.319 0.498 RESID 63 (K): -4.122 0.084 ----- -0.618 2.036 0.314 RESID 64 (L): -3.346 -0.270 ----- -0.071 0.750 -0.143 RESID 65 (D): -4.334 -0.273 ----- -1.392 -1.452 0.190 RESID 66 (K): -3.376 0.080 ----- -1.053 -0.081 -0.379 RESID 67 (E): -0.774 0.110 ----- -0.676 -0.195 0.070 RESID 68 (G): 1.879 ----- ----- 0.247 ----- -0.360 RESID 69 (R): 1.724 -0.369 ----- 0.827 -1.151 1.002 RESID 70 (T): -0.088 -0.725 ----- 2.856 0.065 -0.182 RESID 71 (H): 0.165 0.348 ----- -1.208 -0.083 -0.343 RESID 72 (H): -5.605 0.417 ----- -0.875 3.306 -0.298 RESID 73 (Y): -4.234 0.410 ----- -1.559 1.034 0.447 RESID 74 (M): -1.061 -0.614 ----- 0.187 0.984 0.128 RESID 75 (R): -0.355 -0.104 ----- -1.246 1.024 -0.272 RESID 76 (F): -1.165 -0.517 ----- -0.795 -2.344 -0.585 RESID 77 (H): -1.845 -0.278 ----- -0.758 -1.939 -0.422 RESID 78 (V): -3.692 0.118 ----- 0.544 -0.725 -1.588 RESID 79 (E): 2.964 0.522 ----- -1.043 2.401 0.030 RESID 80 (S): 1.843 0.309 ----- -2.810 3.438 0.128 RESID 81 (K): -0.273 -0.144 ----- 0.400 -0.751 1.526 RESID 82 (K): -0.156 -0.068 ----- -0.071 1.822 -0.285 RESID 83 (K): -0.726 0.054 ----- -1.210 3.019 0.279 RESID 84 (I): -1.820 -0.289 ----- 0.082 1.341 -0.587 RESID 85 (A): -2.782 -0.018 ----- -0.331 1.479 -0.020 RESID 86 (L): 1.028 -0.084 ----- 0.732 -0.586 -0.695 RESID 87 (V): 0.771 -0.164 ----- -0.193 -1.722 -0.036 RESID 88 (H): -3.060 -0.203 ----- 1.437 1.163 -0.799 RESID 89 (L): -7.412 -0.114 ----- -0.796 0.083 -0.870 RESID 90 (E): -4.382 -0.490 ----- -0.874 0.003 -0.635 RESID 91 (A): 1.324 -0.026 ----- -1.015 -0.083 0.688 RESID 92 (K): 2.286 -0.512 ----- 0.126 0.748 0.194 RESID 93 (E): 0.684 -0.360 ----- 0.786 -0.345 -0.731 RESID 94 (S): -1.707 0.316 ----- -4.667 0.391 -0.123 RESID 95 (K): ----- -0.278 ----- -1.688 0.050 ----- RESID 96 (Q): 1.998 -0.166 ----- 1.235 0.063 0.276 RESID 97 (N): -2.194 0.011 ----- -0.037 -0.772 0.228 RESID 98 (Y): -2.689 0.255 ----- -2.869 -0.242 -0.677 RESID 99 (Q): 3.766 -0.230 ----- 0.464 -2.235 0.247 RESID 100 (P): ----- 0.070 ----- 0.219 0.491 ----- RESID 101 (D): -0.336 0.230 ----- -0.428 0.594 -0.627 RESID 102 (F): -1.163 0.372 ----- -1.833 0.001 0.558 RESID 103 (I): -7.182 0.434 ----- -3.185 0.068 -0.526 RESID 104 (N): 0.253 -0.246 ----- 0.361 -1.204 -0.785 RESID 105 (M): 1.051 0.048 ----- 1.478 -0.984 0.807 RESID 106 (Y): 3.688 -0.048 ----- -0.537 -1.072 0.001 RESID 107 (V): -2.749 0.192 ----- -0.914 0.462 -0.357 RESID 108 (D): 1.458 0.218 ----- 1.008 -0.312 -0.018 RESID 109 (V): 3.636 -0.000 ----- 0.312 -0.248 0.937 RESID 110 (P): ----- -0.064 ----- -0.266 -0.437 ----- RESID 111 (G): 0.951 ----- ----- -1.092 ----- 0.135 RESID 112 (E): -3.254 0.221 ----- -1.859 0.630 0.413 RESID 113 (K): 0.221 -0.113 ----- 0.097 -0.486 0.427 RESID 114 (R): 5.265 -0.390 ----- 1.138 0.399 0.163 RESID 115 (Y): 0.934 -0.100 ----- 0.074 -0.999 -1.014 RESID 116 (Y): -1.033 -0.205 ----- 0.524 1.375 -0.175 RESID 117 (L): -2.031 0.016 ----- -0.050 0.331 -0.126 RESID 118 (I): 0.301 -0.061 ----- -0.093 0.755 -0.262 RESID 119 (K): -0.884 0.199 ----- 0.163 1.304 -0.019 RESID 120 (P): ----- -0.278 ----- 0.071 -0.408 ----- RESID 121 (K): -1.206 -0.052 ----- -0.028 3.428 -0.126 RESID 122 (L): 2.852 0.402 ----- -1.725 0.240 -0.352 RESID 123 (H): 10.501 -0.074 ----- 0.685 0.174 0.641 RESID 124 (P): ----- -0.391 ----- -0.979 2.478 ----- RESID 125 (V): -2.608 0.527 ----- -3.862 1.950 -0.086 RESID 126 (S): 4.558 -0.147 ----- -1.311 -2.504 -0.247 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 116 Average Difference: 0.005 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 132 Average Difference: 0.002 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 125 Average Difference: 0.596 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 118 Average Difference: -0.235 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 116 Average Difference: 0.147 +/- 0.536 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 122.823 -0.008 RESID 2 (A): HA 4.293 4.293 4.465 -0.172 RESID 2 (A): CA 52.085 52.085 52.258 -0.173 RESID 2 (A): CB 19.067 19.067 18.831 0.236 RESID 2 (A): H 8.102 8.102 8.276 -0.174 RESID 3 (M): N 119.897 119.897 116.842 3.055 RESID 3 (M): HA 4.401 4.401 4.036 0.365 RESID 3 (M): CA 55.339 55.339 56.311 -0.972 RESID 3 (M): CB 32.938 32.938 31.830 1.108 RESID 3 (M): H 8.501 8.501 7.533 0.968 RESID 4 (G): N 110.174 110.174 105.709 4.465 RESID 4 (G): CA 44.706 44.706 45.386 -0.680 RESID 4 (G): H 8.498 8.498 8.713 -0.215 RESID 5 (S): HA 4.368 4.368 4.585 -0.217 RESID 5 (S): CA 58.467 58.467 57.923 0.544 RESID 5 (S): CB 63.530 63.530 63.681 -0.152 RESID 6 (G): CA 45.983 45.983 47.581 -1.598 RESID 7 (D): N 122.649 122.649 120.795 1.854 RESID 7 (D): HA 4.375 4.375 4.475 -0.100 RESID 7 (D): CA 56.523 56.523 57.402 -0.879 RESID 7 (D): CB 40.235 40.235 39.727 0.508 RESID 7 (D): H 8.457 8.457 8.702 -0.245 RESID 8 (T): N 116.751 116.751 117.825 -1.074 RESID 8 (T): HA 3.853 3.853 4.054 -0.201 RESID 8 (T): CA 66.104 66.104 67.059 -0.955 RESID 8 (T): CB 68.047 68.047 68.672 -0.625 RESID 8 (T): H 8.128 8.128 8.091 0.037 RESID 9 (Q): N 120.186 120.186 121.375 -1.189 RESID 9 (Q): HA 4.038 4.038 4.107 -0.069 RESID 9 (Q): CA 58.699 58.699 59.315 -0.616 RESID 9 (Q): CB 28.100 28.100 28.582 -0.482 RESID 9 (Q): H 7.831 7.831 8.834 -1.003 RESID 10 (L): N 120.735 120.735 120.580 0.155 RESID 10 (L): HA 3.917 3.917 4.166 -0.249 RESID 10 (L): CA 58.126 58.126 58.243 -0.117 RESID 10 (L): CB 41.935 41.935 41.751 0.184 RESID 10 (L): H 7.670 7.670 9.070 -1.400 RESID 11 (F): N 117.802 117.802 120.816 -3.014 RESID 11 (F): HA 3.821 3.821 3.905 -0.084 RESID 11 (F): CA 60.224 60.224 61.984 -1.760 RESID 11 (F): CB 38.798 38.798 38.715 0.083 RESID 11 (F): H 7.939 7.939 9.317 -1.378 RESID 12 (N): N 117.152 117.152 118.126 -0.974 RESID 12 (N): HA 3.868 3.868 4.081 -0.213 RESID 12 (N): CA 55.410 55.410 56.378 -0.968 RESID 12 (N): CB 37.188 37.188 37.781 -0.593 RESID 12 (N): H 8.562 8.562 8.748 -0.186 RESID 13 (R): N 119.825 119.825 121.418 -1.593 RESID 13 (R): HA 3.914 3.914 4.131 -0.217 RESID 13 (R): CA 58.623 58.623 59.642 -1.019 RESID 13 (R): CB 31.719 31.719 30.389 1.331 RESID 13 (R): H 8.006 8.006 8.565 -0.559 RESID 14 (A): N 122.749 122.749 122.770 -0.021 RESID 14 (A): HA 3.938 3.938 4.114 -0.176 RESID 14 (A): CA 54.976 54.976 55.082 -0.106 RESID 14 (A): CB 19.446 19.446 18.596 0.850 RESID 14 (A): H 8.163 8.163 8.705 -0.542 RESID 15 (V): N 118.460 118.460 118.986 -0.526 RESID 15 (V): HA 3.219 3.219 3.671 -0.452 RESID 15 (V): CA 66.611 66.611 65.890 0.721 RESID 15 (V): CB 30.889 30.889 31.396 -0.507 RESID 15 (V): H 8.718 8.718 8.463 0.255 RESID 16 (S): N 113.102 113.102 116.612 -3.510 RESID 16 (S): HA 4.144 4.144 4.062 0.082 RESID 16 (S): CA 60.888 60.888 61.983 -1.095 RESID 16 (S): CB 62.503 62.503 62.538 -0.035 RESID 16 (S): H 7.243 7.243 8.093 -0.850 RESID 17 (M): N 117.447 117.447 120.896 -3.449 RESID 17 (M): HA 3.875 3.875 4.118 -0.243 RESID 17 (M): CA 58.575 58.575 58.742 -0.167 RESID 17 (M): CB 33.489 33.489 32.641 0.848 RESID 17 (M): H 7.232 7.232 7.812 -0.580 RESID 18 (V): N 117.842 117.842 115.761 2.081 RESID 18 (V): HA 3.357 3.357 3.793 -0.436 RESID 18 (V): CA 66.065 66.065 65.807 0.258 RESID 18 (V): CB 31.686 31.686 30.694 0.992 RESID 18 (V): H 7.678 7.678 7.957 -0.279 RESID 19 (E): N 113.150 113.150 119.397 -6.247 RESID 19 (E): HA 3.618 3.618 4.000 -0.382 RESID 19 (E): CA 58.198 58.198 59.292 -1.094 RESID 19 (E): CB 29.786 29.786 29.789 -0.003 RESID 19 (E): H 8.378 8.378 8.489 -0.111 RESID 20 (K): N 114.076 114.076 113.889 0.187 RESID 20 (K): HA 4.243 4.243 4.398 -0.155 RESID 20 (K): CA 55.725 55.725 54.623 1.102 RESID 20 (K): CB 33.032 33.032 32.538 0.494 RESID 20 (K): H 7.072 7.072 7.858 -0.786 RESID 21 (N): N 121.025 121.025 120.669 0.356 RESID 21 (N): HA 4.555 4.555 4.462 0.093 RESID 21 (N): CA 53.766 53.766 53.230 0.536 RESID 21 (N): CB 39.835 39.835 38.650 1.185 RESID 21 (N): H 7.230 7.230 7.276 -0.046 RESID 22 (K): N 128.112 128.112 127.577 0.535 RESID 22 (K): HA 3.698 3.698 3.886 -0.188 RESID 22 (K): CA 59.519 59.519 60.009 -0.490 RESID 22 (K): CB 32.140 32.140 31.376 0.764 RESID 22 (K): H 8.846 8.846 8.622 0.224 RESID 23 (D): N 120.250 120.250 120.614 -0.364 RESID 23 (D): HA 4.297 4.297 4.402 -0.105 RESID 23 (D): CA 56.787 56.787 57.256 -0.469 RESID 23 (D): CB 39.444 39.444 40.481 -1.037 RESID 23 (D): H 7.731 7.731 7.916 -0.185 RESID 24 (I): N 121.988 121.988 121.005 0.983 RESID 24 (I): HA 3.219 3.219 3.399 -0.180 RESID 24 (I): CA 63.375 63.375 65.627 -2.252 RESID 24 (I): CB 35.424 35.424 37.696 -2.272 RESID 24 (I): H 8.431 8.431 9.097 -0.666 RESID 25 (R): N 118.181 118.181 120.109 -1.928 RESID 25 (R): HA 3.810 3.810 3.854 -0.044 RESID 25 (R): CA 60.546 60.546 60.669 -0.122 RESID 25 (R): CB 30.205 30.205 29.956 0.249 RESID 25 (R): H 8.206 8.206 8.773 -0.567 RESID 26 (S): N 112.549 112.549 116.627 -4.078 RESID 26 (S): HA 4.373 4.373 4.202 0.171 RESID 26 (S): CA 61.040 61.040 62.234 -1.194 RESID 26 (S): CB 62.096 62.096 62.794 -0.698 RESID 26 (S): H 7.518 7.518 8.233 -0.715 RESID 27 (L): N 125.275 125.275 122.610 2.665 RESID 27 (L): HA 4.013 4.013 4.091 -0.078 RESID 27 (L): CA 57.652 57.652 57.416 0.236 RESID 27 (L): CB 42.548 42.548 42.022 0.526 RESID 27 (L): H 8.050 8.050 7.870 0.180 RESID 28 (L): N 114.725 114.725 113.520 1.205 RESID 28 (L): HA 3.863 3.863 4.249 -0.386 RESID 28 (L): CA 54.299 54.299 54.798 -0.499 RESID 28 (L): CB 42.874 42.874 41.622 1.252 RESID 28 (L): H 8.010 8.010 8.439 -0.429 RESID 29 (Q): N 116.444 116.444 114.066 2.378 RESID 29 (Q): HA 3.854 3.854 3.942 -0.088 RESID 29 (Q): CA 55.652 55.652 56.570 -0.918 RESID 29 (Q): CB 25.300 25.300 25.157 0.143 RESID 29 (Q): H 7.972 7.972 7.987 -0.015 RESID 30 (C): N 116.363 116.363 119.225 -2.862 RESID 30 (C): HA 4.133 4.133 4.140 -0.007 RESID 30 (C): CA 61.559 61.559 60.059 1.500 RESID 30 (C): CB 27.701 27.701 25.695 2.006 RESID 30 (C): H 7.847 7.847 8.681 -0.834 RESID 31 (D): N 125.091 125.091 124.362 0.729 RESID 31 (D): HA 4.598 4.598 4.477 0.121 RESID 31 (D): CA 52.428 52.428 56.177 -3.749 RESID 31 (D): CB 39.156 39.156 41.800 -2.644 RESID 31 (D): H 9.918 9.918 8.768 1.149 RESID 32 (D): N 124.593 124.593 116.802 7.791 RESID 32 (D): HA 5.131 5.131 4.513 0.618 RESID 32 (D): CA 52.190 52.190 55.326 -3.136 RESID 32 (D): CB 41.542 41.542 39.039 2.503 RESID 32 (D): H 7.532 7.532 8.561 -1.029 RESID 33 (G): N 109.888 109.888 104.802 5.086 RESID 33 (G): CA 44.840 44.840 45.834 -0.994 RESID 33 (G): H 7.912 7.912 8.437 -0.525 RESID 34 (I): HA 3.978 3.978 3.996 -0.018 RESID 34 (I): CA 63.210 63.210 63.202 0.008 RESID 34 (I): CB 38.027 38.027 38.807 -0.780 RESID 35 (T): N 109.823 109.823 112.502 -2.679 RESID 35 (T): HA 4.291 4.291 4.442 -0.151 RESID 35 (T): CA 61.511 61.511 61.209 0.302 RESID 35 (T): CB 68.374 68.374 68.695 -0.321 RESID 35 (T): H 7.995 7.995 8.052 -0.057 RESID 36 (G): N 109.916 109.916 110.997 -1.081 RESID 36 (G): CA 44.282 44.282 44.924 -0.642 RESID 36 (G): H 7.564 7.564 7.791 -0.227 RESID 37 (K): N 119.833 119.833 122.357 -2.524 RESID 37 (K): HA 4.442 4.442 4.696 -0.254 RESID 37 (K): CA 54.520 54.520 55.335 -0.815 RESID 37 (K): CB 33.208 33.208 33.127 0.081 RESID 37 (K): H 8.236 8.236 8.366 -0.130 RESID 38 (E): N 125.697 125.697 124.517 1.180 RESID 38 (E): HA 3.907 3.907 4.459 -0.552 RESID 38 (E): CA 56.731 56.731 55.160 1.571 RESID 38 (E): CB 29.779 29.779 32.552 -2.773 RESID 38 (E): H 8.175 8.175 8.306 -0.131 RESID 39 (R): N 128.738 128.738 122.138 6.600 RESID 39 (R): HA 4.260 4.260 4.558 -0.298 RESID 39 (R): CA 55.343 55.343 54.520 0.823 RESID 39 (R): CB 29.529 29.529 31.209 -1.679 RESID 39 (R): H 8.920 8.920 8.571 0.349 RESID 40 (L): N 127.659 127.659 124.788 2.871 RESID 40 (L): HA 4.488 4.488 4.421 0.067 RESID 40 (L): CA 53.848 53.848 55.655 -1.807 RESID 40 (L): CB 42.333 42.333 42.334 -0.001 RESID 40 (L): H 8.670 8.670 8.561 0.109 RESID 41 (K): N 121.136 121.136 123.251 -2.115 RESID 41 (K): HA 4.647 4.647 4.768 -0.121 RESID 41 (K): CA 55.062 55.062 54.801 0.261 RESID 41 (K): CB 35.064 35.064 36.088 -1.024 RESID 41 (K): H 8.273 8.273 8.064 0.209 RESID 42 (A): N 123.758 123.758 125.840 -2.082 RESID 42 (A): HA 5.605 5.605 5.509 0.096 RESID 42 (A): CA 50.529 50.529 51.399 -0.870 RESID 42 (A): CB 22.577 22.577 21.992 0.585 RESID 42 (A): H 8.488 8.488 8.619 -0.131 RESID 43 (Y): N 116.716 116.716 120.123 -3.407 RESID 43 (Y): HA 4.758 4.758 4.851 -0.093 RESID 43 (Y): CA 55.975 55.975 55.985 -0.010 RESID 43 (Y): CB 38.409 38.409 39.613 -1.204 RESID 43 (Y): H 8.123 8.123 9.099 -0.976 RESID 44 (G): N 106.591 106.591 106.648 -0.057 RESID 44 (G): CA 45.172 45.172 44.495 0.677 RESID 44 (G): H 8.663 8.663 8.771 -0.108 RESID 45 (E): N 118.850 118.850 120.815 -1.965 RESID 45 (E): HA 4.310 4.310 3.877 0.433 RESID 45 (E): CA 56.286 56.286 57.949 -1.663 RESID 45 (E): CB 31.304 31.304 30.250 1.054 RESID 45 (E): H 8.287 8.287 8.815 -0.528 RESID 46 (L): N 124.692 124.692 117.055 7.637 RESID 46 (L): HA 4.361 4.361 4.609 -0.248 RESID 46 (L): CA 54.967 54.967 56.100 -1.133 RESID 46 (L): CB 41.980 41.980 42.943 -0.963 RESID 46 (L): H 9.010 9.010 8.095 0.915 RESID 47 (I): N 123.302 123.302 112.095 11.207 RESID 47 (I): HA 4.272 4.272 4.289 -0.017 RESID 47 (I): CA 60.399 60.399 60.234 0.165 RESID 47 (I): CB 38.676 38.676 36.979 1.697 RESID 47 (I): H 8.407 8.407 7.515 0.892 RESID 48 (T): N 117.749 117.749 114.481 3.268 RESID 48 (T): HA 4.330 4.330 4.072 0.258 RESID 48 (T): CA 61.234 61.234 64.861 -3.627 RESID 48 (T): CB 69.327 69.327 68.683 0.644 RESID 48 (T): H 8.183 8.183 7.805 0.378 RESID 49 (N): N 120.102 120.102 117.317 2.785 RESID 49 (N): HA 4.585 4.585 4.664 -0.079 RESID 49 (N): CA 53.193 53.193 53.934 -0.741 RESID 49 (N): CB 38.261 38.261 39.835 -1.574 RESID 49 (N): H 8.418 8.418 8.364 0.054 RESID 50 (D): N 119.783 119.783 120.428 -0.645 RESID 50 (D): HA 4.454 4.454 4.469 -0.015 RESID 50 (D): CA 53.950 53.950 55.058 -1.108 RESID 50 (D): CB 41.231 41.231 40.992 0.239 RESID 50 (D): H 8.096 8.096 8.506 -0.410 RESID 51 (K): N 120.547 120.547 119.369 1.178 RESID 51 (K): HA 4.017 4.017 4.209 -0.192 RESID 51 (K): CA 56.633 56.633 56.574 0.059 RESID 51 (K): CB 32.052 32.052 33.062 -1.010 RESID 51 (K): H 8.173 8.173 8.055 0.118 RESID 52 (W): N 120.062 120.062 117.709 2.353 RESID 52 (W): HA 4.617 4.617 4.944 -0.327 RESID 52 (W): CA 57.045 57.045 58.312 -1.267 RESID 52 (W): CB 29.251 29.251 29.901 -0.650 RESID 52 (W): H 8.094 8.094 8.373 -0.279 RESID 53 (T): N 115.770 115.770 114.682 1.088 RESID 53 (T): HA 4.262 4.262 4.014 0.248 RESID 53 (T): CA 61.625 61.625 65.971 -4.346 RESID 53 (T): CB 69.153 69.153 68.033 1.120 RESID 53 (T): H 7.789 7.789 8.616 -0.827 RESID 54 (R): N 122.136 122.136 120.826 1.310 RESID 54 (R): HA 4.133 4.133 4.122 0.011 RESID 54 (R): CA 56.038 56.038 59.320 -3.282 RESID 54 (R): CB 30.441 30.441 29.659 0.782 RESID 54 (R): H 8.191 8.191 8.537 -0.346 RESID 55 (N): N 117.842 117.842 118.418 -0.576 RESID 55 (N): HA 4.713 4.713 4.486 0.227 RESID 55 (N): CA 52.873 52.873 53.464 -0.591 RESID 55 (N): CB 38.769 38.769 37.291 1.478 RESID 55 (N): H 8.205 8.205 8.254 -0.049 RESID 56 (R): N 121.615 121.615 120.677 0.938 RESID 56 (R): HA 4.542 4.542 4.127 0.415 RESID 56 (R): CA 53.765 53.765 55.722 -1.957 RESID 56 (R): CB 30.009 30.009 28.472 1.537 RESID 56 (R): H 8.246 8.246 8.129 0.117 RESID 57 (P): HA 4.273 4.273 4.562 -0.289 RESID 57 (P): CA 62.424 62.424 62.158 0.266 RESID 57 (P): CB 31.987 31.987 32.612 -0.625 RESID 58 (I): N 122.700 122.700 120.225 2.475 RESID 58 (I): HA 4.089 4.089 3.884 0.205 RESID 58 (I): CA 60.655 60.655 62.577 -1.922 RESID 58 (I): CB 37.111 37.111 35.773 1.338 RESID 58 (I): H 8.098 8.098 8.145 -0.047 RESID 59 (V): N 124.097 124.097 117.998 6.099 RESID 59 (V): HA 4.549 4.549 4.653 -0.104 RESID 59 (V): CA 59.613 59.613 58.952 0.661 RESID 59 (V): CB 34.980 34.980 35.902 -0.922 RESID 59 (V): H 8.167 8.167 7.873 0.294 RESID 60 (S): N 119.752 119.752 117.696 2.056 RESID 60 (S): HA 5.136 5.136 5.055 0.081 RESID 60 (S): CA 56.467 56.467 57.358 -0.892 RESID 60 (S): CB 64.890 64.890 63.956 0.934 RESID 60 (S): H 8.592 8.592 8.605 -0.013 RESID 61 (T): N 117.559 117.559 118.745 -1.186 RESID 61 (T): HA 4.576 4.576 4.202 0.374 RESID 61 (T): CA 61.348 61.348 61.991 -0.643 RESID 61 (T): CB 70.276 70.276 68.886 1.390 RESID 61 (T): H 9.214 9.214 9.091 0.123 RESID 62 (K): N 123.743 123.743 126.951 -3.208 RESID 62 (K): HA 5.507 5.507 4.184 1.323 RESID 62 (K): CA 54.843 54.843 56.334 -1.491 RESID 62 (K): CB 35.211 35.211 31.463 3.748 RESID 62 (K): H 8.687 8.687 8.176 0.511 RESID 63 (K): N 121.218 121.218 125.747 -4.529 RESID 63 (K): HA 4.595 4.595 4.640 -0.045 RESID 63 (K): CA 54.760 54.760 55.214 -0.454 RESID 63 (K): CB 36.712 36.712 35.820 0.892 RESID 63 (K): H 8.797 8.797 8.595 0.202 RESID 64 (L): N 124.605 124.605 126.550 -1.945 RESID 64 (L): HA 4.920 4.920 4.762 0.158 RESID 64 (L): CA 53.797 53.797 54.036 -0.239 RESID 64 (L): CB 43.553 43.553 44.092 -0.539 RESID 64 (L): H 8.604 8.604 8.597 0.007 RESID 65 (D): N 122.577 122.577 126.447 -3.870 RESID 65 (D): HA 4.664 4.664 5.033 -0.369 RESID 65 (D): CA 51.824 51.824 52.521 -0.697 RESID 65 (D): CB 41.277 41.277 43.097 -1.820 RESID 65 (D): H 8.455 8.455 8.835 -0.380 RESID 66 (K): N 117.718 117.718 118.796 -1.078 RESID 66 (K): HA 4.052 4.052 4.067 -0.015 RESID 66 (K): CA 58.116 58.116 58.486 -0.370 RESID 66 (K): CB 31.677 31.677 32.014 -0.337 RESID 66 (K): H 8.339 8.339 8.624 -0.285 RESID 67 (E): N 118.253 118.253 118.573 -0.320 RESID 67 (E): HA 4.323 4.323 4.184 0.139 RESID 67 (E): CA 56.018 56.018 57.130 -1.112 RESID 67 (E): CB 29.587 29.587 29.610 -0.024 RESID 67 (E): H 8.096 8.096 8.153 -0.057 RESID 68 (G): N 107.960 107.960 106.367 1.593 RESID 68 (G): CA 45.213 45.213 45.222 -0.009 RESID 68 (G): H 8.168 8.168 7.913 0.255 RESID 69 (R): N 121.436 121.436 120.523 0.913 RESID 69 (R): HA 4.482 4.482 4.855 -0.373 RESID 69 (R): CA 54.229 54.229 53.900 0.329 RESID 69 (R): CB 30.399 30.399 31.142 -0.743 RESID 69 (R): H 8.590 8.590 7.713 0.877 RESID 70 (T): N 120.709 120.709 122.205 -1.496 RESID 70 (T): HA 4.298 4.298 4.421 -0.123 RESID 70 (T): CA 64.365 64.365 64.066 0.299 RESID 70 (T): CB 68.832 68.832 69.156 -0.324 RESID 70 (T): H 8.822 8.822 8.453 0.369 RESID 71 (H): N 127.496 127.496 127.296 0.200 RESID 71 (H): HA 5.138 5.138 4.832 0.306 RESID 71 (H): CA 53.948 53.948 55.066 -1.118 RESID 71 (H): CB 31.791 31.791 31.783 0.008 RESID 71 (H): H 9.384 9.384 9.713 -0.329 RESID 72 (H): N 121.684 121.684 127.437 -5.753 RESID 72 (H): HA 5.094 5.094 4.772 0.322 RESID 72 (H): CA 54.390 54.390 55.921 -1.531 RESID 72 (H): CB 33.961 33.961 30.772 3.189 RESID 72 (H): H 9.076 9.076 9.407 -0.331 RESID 73 (Y): N 121.287 121.287 125.410 -4.123 RESID 73 (Y): HA 5.305 5.305 4.917 0.388 RESID 73 (Y): CA 56.017 56.017 57.452 -1.435 RESID 73 (Y): CB 39.479 39.479 38.551 0.928 RESID 73 (Y): H 9.305 9.305 9.000 0.305 RESID 74 (M): N 124.078 124.078 125.821 -1.743 RESID 74 (M): HA 4.867 4.867 5.701 -0.834 RESID 74 (M): CA 54.701 54.701 54.208 0.493 RESID 74 (M): CB 38.007 38.007 36.667 1.339 RESID 74 (M): H 8.761 8.761 9.340 -0.579 RESID 75 (R): N 123.962 123.962 125.186 -1.224 RESID 75 (R): HA 5.471 5.471 5.552 -0.081 RESID 75 (R): CA 53.340 53.340 54.319 -0.980 RESID 75 (R): CB 34.441 34.441 32.709 1.732 RESID 75 (R): H 8.427 8.427 8.577 -0.150 RESID 76 (F): N 114.935 114.935 116.477 -1.542 RESID 76 (F): HA 4.621 4.621 5.012 -0.391 RESID 76 (F): CA 55.856 55.856 56.719 -0.863 RESID 76 (F): CB 39.167 39.167 41.344 -2.177 RESID 76 (F): H 8.296 8.296 8.805 -0.509 RESID 77 (H): N 117.830 117.830 119.162 -1.332 RESID 77 (H): HA 5.451 5.451 5.449 0.002 RESID 77 (H): CA 54.767 54.767 55.707 -0.940 RESID 77 (H): CB 31.102 31.102 32.061 -0.959 RESID 77 (H): H 9.190 9.190 9.471 -0.281 RESID 78 (V): N 114.372 114.372 122.382 -8.010 RESID 78 (V): HA 5.110 5.110 5.311 -0.201 RESID 78 (V): CA 59.653 59.653 59.350 0.303 RESID 78 (V): CB 35.073 35.073 36.067 -0.994 RESID 78 (V): H 7.860 7.860 9.370 -1.510 RESID 79 (E): N 126.076 126.076 128.079 -2.003 RESID 79 (E): HA 5.400 5.400 4.914 0.486 RESID 79 (E): CA 54.316 54.316 55.435 -1.119 RESID 79 (E): CB 34.060 34.060 32.078 1.982 RESID 79 (E): H 9.213 9.213 9.421 -0.208 RESID 80 (S): N 124.627 124.627 122.886 1.741 RESID 80 (S): HA 4.892 4.892 4.751 0.141 RESID 80 (S): CA 54.930 54.930 57.912 -2.982 RESID 80 (S): CB 67.503 67.503 63.987 3.516 RESID 80 (S): H 9.464 9.464 9.290 0.174 RESID 81 (K): N 119.240 119.240 120.707 -1.467 RESID 81 (K): HA 4.000 4.000 4.166 -0.166 RESID 81 (K): CA 59.099 59.099 58.689 0.410 RESID 81 (K): CB 31.721 31.721 32.291 -0.570 RESID 81 (K): H 10.052 10.052 8.664 1.388 RESID 82 (K): N 114.688 114.688 114.652 0.036 RESID 82 (K): HA 4.365 4.365 4.448 -0.083 RESID 82 (K): CA 56.211 56.211 55.498 0.713 RESID 82 (K): CB 36.484 36.484 34.255 2.229 RESID 82 (K): H 7.782 7.782 8.043 -0.261 RESID 83 (K): N 118.992 118.992 118.985 0.007 RESID 83 (K): HA 4.749 4.749 4.706 0.043 RESID 83 (K): CA 53.590 53.590 54.594 -1.004 RESID 83 (K): CB 39.218 39.218 36.172 3.046 RESID 83 (K): H 7.962 7.962 7.720 0.242 RESID 84 (I): N 118.513 118.513 120.739 -2.226 RESID 84 (I): HA 4.556 4.556 4.642 -0.086 RESID 84 (I): CA 60.643 60.643 60.767 -0.124 RESID 84 (I): CB 39.946 39.946 39.013 0.933 RESID 84 (I): H 7.927 7.927 8.593 -0.666 RESID 85 (A): N 127.327 127.327 129.812 -2.485 RESID 85 (A): HA 5.048 5.048 5.177 -0.129 RESID 85 (A): CA 49.316 49.316 49.612 -0.296 RESID 85 (A): CB 24.205 24.205 23.042 1.163 RESID 85 (A): H 9.211 9.211 9.319 -0.108 RESID 86 (L): N 122.978 122.978 122.573 0.405 RESID 86 (L): HA 4.554 4.554 4.541 0.013 RESID 86 (L): CA 53.671 53.671 53.192 0.479 RESID 86 (L): CB 44.396 44.396 44.838 -0.442 RESID 86 (L): H 8.312 8.312 9.022 -0.710 RESID 87 (V): N 127.511 127.511 126.908 0.603 RESID 87 (V): HA 4.244 4.244 4.566 -0.322 RESID 87 (V): CA 60.226 60.226 60.330 -0.104 RESID 87 (V): CB 31.609 31.609 33.575 -1.966 RESID 87 (V): H 9.017 9.017 9.007 0.010 RESID 88 (H): N 124.227 124.227 127.134 -2.907 RESID 88 (H): HA 4.687 4.687 4.959 -0.272 RESID 88 (H): CA 54.314 54.314 52.859 1.455 RESID 88 (H): CB 33.245 33.245 32.125 1.120 RESID 88 (H): H 8.104 8.104 8.756 -0.652 RESID 89 (L): N 121.992 121.992 129.166 -7.174 RESID 89 (L): HA 5.050 5.050 5.153 -0.103 RESID 89 (L): CA 52.983 52.983 53.555 -0.572 RESID 89 (L): CB 46.355 46.355 46.421 -0.066 RESID 89 (L): H 8.600 8.600 9.625 -1.025 RESID 90 (E): N 121.551 121.551 125.347 -3.796 RESID 90 (E): HA 5.253 5.253 5.823 -0.570 RESID 90 (E): CA 53.422 53.422 54.257 -0.835 RESID 90 (E): CB 33.238 33.238 33.521 -0.283 RESID 90 (E): H 8.816 8.816 9.561 -0.745 RESID 91 (A): N 128.266 128.266 127.008 1.258 RESID 91 (A): HA 5.385 5.385 5.362 0.023 RESID 91 (A): CA 49.164 49.164 50.128 -0.964 RESID 91 (A): CB 23.227 23.227 23.185 0.042 RESID 91 (A): H 9.287 9.287 8.743 0.544 RESID 92 (K): N 121.573 121.573 120.042 1.531 RESID 92 (K): HA 4.884 4.884 5.373 -0.489 RESID 92 (K): CA 54.365 54.365 53.912 0.453 RESID 92 (K): CB 36.427 36.427 35.267 1.160 RESID 92 (K): H 9.160 9.160 9.007 0.153 RESID 93 (E): N 127.022 127.022 125.891 1.131 RESID 93 (E): HA 4.145 4.145 4.352 -0.207 RESID 93 (E): CA 56.227 56.227 56.574 -0.347 RESID 93 (E): CB 30.986 30.986 30.938 0.048 RESID 93 (E): H 8.525 8.525 9.293 -0.768 RESID 94 (S): N 120.676 120.676 120.493 0.183 RESID 94 (S): HA 4.416 4.416 4.298 0.118 RESID 94 (S): CA 57.241 57.241 59.041 -1.800 RESID 94 (S): CB 63.634 63.634 64.163 -0.529 RESID 94 (S): H 8.877 8.877 8.449 0.428 RESID 95 (K): HA 4.212 4.212 4.080 0.132 RESID 95 (K): CA 56.036 56.036 58.525 -2.489 RESID 95 (K): CB 33.113 33.113 32.691 0.422 RESID 96 (Q): N 118.641 118.641 113.935 4.706 RESID 96 (Q): HA 4.140 4.140 4.341 -0.201 RESID 96 (Q): CA 56.338 56.338 55.193 1.145 RESID 96 (Q): CB 28.958 28.958 29.203 -0.245 RESID 96 (Q): H 8.335 8.335 7.858 0.477 RESID 97 (N): N 116.545 116.545 118.167 -1.622 RESID 97 (N): HA 4.511 4.511 4.373 0.138 RESID 97 (N): CA 53.163 53.163 52.686 0.477 RESID 97 (N): CB 38.370 38.370 39.194 -0.824 RESID 97 (N): H 8.199 8.199 7.795 0.404 RESID 98 (Y): N 119.134 119.134 120.466 -1.332 RESID 98 (Y): HA 4.482 4.482 4.303 0.179 RESID 98 (Y): CA 57.458 57.458 60.024 -2.566 RESID 98 (Y): CB 38.539 38.539 38.693 -0.154 RESID 98 (Y): H 7.918 7.918 8.246 -0.328 RESID 99 (Q): N 119.975 119.975 116.681 3.294 RESID 99 (Q): HA 4.440 4.440 4.724 -0.284 RESID 99 (Q): CA 53.092 53.092 52.972 0.119 RESID 99 (Q): CB 27.891 27.891 30.784 -2.893 RESID 99 (Q): H 7.992 7.992 7.988 0.004 RESID 100 (P): HA 4.294 4.294 4.302 -0.008 RESID 100 (P): CA 62.415 62.415 62.046 0.369 RESID 100 (P): CB 32.538 32.538 32.158 0.380 RESID 101 (D): N 120.964 120.964 121.479 -0.515 RESID 101 (D): HA 4.654 4.654 4.588 0.066 RESID 101 (D): CA 52.845 52.845 53.505 -0.660 RESID 101 (D): CB 42.316 42.316 41.398 0.918 RESID 101 (D): H 8.225 8.225 8.914 -0.689 RESID 102 (F): N 122.913 122.913 121.387 1.526 RESID 102 (F): HA 4.642 4.642 4.405 0.237 RESID 102 (F): CA 57.341 57.341 59.564 -2.223 RESID 102 (F): CB 38.576 38.576 38.861 -0.285 RESID 102 (F): H 9.014 9.014 8.626 0.388 RESID 103 (I): N 117.131 117.131 123.913 -6.782 RESID 103 (I): HA 4.464 4.464 4.141 0.323 RESID 103 (I): CA 60.346 60.346 62.862 -2.516 RESID 103 (I): CB 39.243 39.243 39.599 -0.356 RESID 103 (I): H 8.765 8.765 9.097 -0.332 RESID 104 (N): N 117.264 117.264 117.467 -0.203 RESID 104 (N): HA 4.913 4.913 5.241 -0.328 RESID 104 (N): CA 52.710 52.710 52.460 0.250 RESID 104 (N): CB 41.361 41.361 42.416 -1.055 RESID 104 (N): H 7.441 7.441 8.036 -0.595 RESID 105 (M): N 125.685 125.685 122.972 2.713 RESID 105 (M): HA 5.484 5.484 5.513 -0.029 RESID 105 (M): CA 56.071 56.071 54.634 1.437 RESID 105 (M): CB 34.514 34.514 35.669 -1.155 RESID 105 (M): H 9.244 9.244 8.828 0.416 RESID 106 (Y): N 125.856 125.856 119.614 6.242 RESID 106 (Y): HA 5.438 5.438 5.306 0.132 RESID 106 (Y): CA 54.552 54.552 55.246 -0.694 RESID 106 (Y): CB 40.104 40.104 40.540 -0.436 RESID 106 (Y): H 8.893 8.893 8.736 0.157 RESID 107 (V): N 117.033 117.033 120.136 -3.103 RESID 107 (V): HA 4.957 4.957 4.679 0.278 RESID 107 (V): CA 60.008 60.008 60.972 -0.965 RESID 107 (V): CB 35.319 35.319 34.292 1.027 RESID 107 (V): H 9.041 9.041 9.340 -0.299 RESID 108 (D): N 129.995 129.995 129.541 0.454 RESID 108 (D): HA 5.240 5.240 5.064 0.176 RESID 108 (D): CA 52.975 52.975 52.735 0.240 RESID 108 (D): CB 42.245 42.245 42.442 -0.197 RESID 108 (D): H 9.382 9.382 9.412 -0.030 RESID 109 (V): N 129.641 129.641 126.172 3.469 RESID 109 (V): HA 4.464 4.464 4.463 0.001 RESID 109 (V): CA 58.694 58.694 58.420 0.273 RESID 109 (V): CB 33.061 33.061 33.817 -0.756 RESID 109 (V): H 9.181 9.181 8.125 1.056 RESID 110 (P): HA 4.288 4.288 4.554 -0.266 RESID 110 (P): CA 64.107 64.107 63.355 0.752 RESID 110 (P): CB 31.557 31.557 32.230 -0.673 RESID 111 (G): N 112.873 112.873 111.739 1.134 RESID 111 (G): CA 44.872 44.872 46.176 -1.304 RESID 111 (G): H 8.839 8.839 8.732 0.107 RESID 112 (E): N 118.157 118.157 121.405 -3.248 RESID 112 (E): HA 4.858 4.858 4.601 0.257 RESID 112 (E): CA 52.732 52.732 54.695 -1.963 RESID 112 (E): CB 31.513 31.513 31.181 0.332 RESID 112 (E): H 8.136 8.136 8.345 -0.209 RESID 113 (K): N 121.944 121.944 121.734 0.210 RESID 113 (K): HA 4.208 4.208 4.425 -0.217 RESID 113 (K): CA 55.810 55.810 55.146 0.664 RESID 113 (K): CB 32.157 32.157 33.139 -0.982 RESID 113 (K): H 8.847 8.847 8.380 0.467 RESID 114 (R): N 126.520 126.520 123.013 3.507 RESID 114 (R): HA 4.064 4.064 4.389 -0.325 RESID 114 (R): CA 57.914 57.914 56.617 1.297 RESID 114 (R): CB 30.627 30.627 30.892 -0.265 RESID 114 (R): H 8.539 8.539 8.492 0.047 RESID 115 (Y): N 128.478 128.478 125.093 3.385 RESID 115 (Y): HA 4.671 4.671 4.863 -0.192 RESID 115 (Y): CA 56.519 56.519 56.989 -0.470 RESID 115 (Y): CB 40.193 40.193 42.455 -2.262 RESID 115 (Y): H 8.333 8.333 9.420 -1.087 RESID 116 (Y): N 127.101 127.101 128.393 -1.292 RESID 116 (Y): HA 4.553 4.553 4.693 -0.140 RESID 116 (Y): CA 58.502 58.502 58.633 -0.131 RESID 116 (Y): CB 38.842 38.842 37.718 1.124 RESID 116 (Y): H 8.740 8.740 8.505 0.235 RESID 117 (L): N 125.574 125.574 125.016 0.558 RESID 117 (L): HA 4.394 4.394 4.423 -0.029 RESID 117 (L): CA 57.384 57.384 56.725 0.659 RESID 117 (L): CB 43.272 43.272 42.978 0.294 RESID 117 (L): H 8.427 8.427 8.322 0.105 RESID 118 (I): N 118.478 118.478 119.065 -0.587 RESID 118 (I): HA 4.199 4.199 4.268 -0.069 RESID 118 (I): CA 60.074 60.074 60.354 -0.280 RESID 118 (I): CB 40.895 40.895 39.880 1.015 RESID 118 (I): H 7.983 7.983 8.368 -0.385 RESID 119 (K): N 127.589 127.589 128.836 -1.247 RESID 119 (K): HA 4.778 4.778 4.756 0.022 RESID 119 (K): CA 53.232 53.232 52.333 0.899 RESID 119 (K): CB 32.581 32.581 31.409 1.172 RESID 119 (K): H 8.550 8.550 8.660 -0.110 RESID 120 (P): HA 4.534 4.534 4.685 -0.151 RESID 120 (P): CA 62.395 62.395 62.197 0.198 RESID 120 (P): CB 32.059 32.059 32.404 -0.345 RESID 121 (K): N 122.191 122.191 122.533 -0.342 RESID 121 (K): HA 4.136 4.136 4.202 -0.066 RESID 121 (K): CA 55.840 55.840 56.591 -0.751 RESID 121 (K): CB 33.162 33.162 29.400 3.762 RESID 121 (K): H 8.406 8.406 8.578 -0.172 RESID 122 (L): N 122.972 122.972 119.872 3.100 RESID 122 (L): HA 4.219 4.219 4.024 0.195 RESID 122 (L): CA 54.494 54.494 56.403 -1.909 RESID 122 (L): CB 41.990 41.990 41.956 0.034 RESID 122 (L): H 8.158 8.158 8.814 -0.656 RESID 123 (H): N 121.608 121.608 115.679 5.929 RESID 123 (H): HA 4.776 4.776 4.889 -0.113 RESID 123 (H): CA 53.651 53.651 53.352 0.299 RESID 123 (H): CB 30.145 30.145 30.370 -0.225 RESID 123 (H): H 8.172 8.172 8.038 0.134 RESID 124 (P): HA 4.085 4.085 4.537 -0.452 RESID 124 (P): CA 62.119 62.119 63.220 -1.101 RESID 124 (P): CB 33.900 33.900 30.408 3.492 RESID 125 (V): N 120.758 120.758 118.838 1.920 RESID 125 (V): HA 4.085 4.085 3.580 0.505 RESID 125 (V): CA 61.791 61.791 65.138 -3.348 RESID 125 (V): CB 32.635 32.635 29.967 2.668 RESID 125 (V): H 8.361 8.361 8.618 -0.257 RESID 126 (S): N 119.450 119.450 120.593 -1.143 RESID 126 (S): HA 4.417 4.417 4.352 0.065 RESID 126 (S): CA 57.522 57.522 58.947 -1.425 RESID 126 (S): CB 63.634 63.634 62.550 1.083 RESID 126 (S): H 8.323 8.323 8.309 0.014 N HA C CA CB H RESID 3 (M): 3.055 0.365 ----- -0.972 1.108 0.968 RESID 4 (G): 4.465 ----- ----- -0.680 ----- -0.215 RESID 5 (S): ----- -0.217 ----- 0.544 -0.152 ----- RESID 6 (G): ----- ----- ----- -1.598 ----- ----- RESID 7 (D): 1.854 -0.100 ----- -0.879 0.508 -0.245 RESID 8 (T): -1.074 -0.201 ----- -0.955 -0.625 0.037 RESID 9 (Q): -1.189 -0.069 ----- -0.616 -0.482 -1.003 RESID 10 (L): 0.155 -0.249 ----- -0.117 0.184 -1.400 RESID 11 (F): -3.014 -0.084 ----- -1.760 0.083 -1.378 RESID 12 (N): -0.974 -0.213 ----- -0.968 -0.593 -0.186 RESID 13 (R): -1.593 -0.217 ----- -1.019 1.331 -0.559 RESID 14 (A): -0.021 -0.176 ----- -0.106 0.850 -0.542 RESID 15 (V): -0.526 -0.452 ----- 0.721 -0.507 0.255 RESID 16 (S): -3.510 0.082 ----- -1.095 -0.035 -0.850 RESID 17 (M): -3.449 -0.243 ----- -0.167 0.848 -0.580 RESID 18 (V): 2.081 -0.436 ----- 0.258 0.992 -0.279 RESID 19 (E): -6.247 -0.382 ----- -1.094 -0.003 -0.111 RESID 20 (K): 0.187 -0.155 ----- 1.102 0.494 -0.786 RESID 21 (N): 0.356 0.093 ----- 0.536 1.185 -0.046 RESID 22 (K): 0.535 -0.188 ----- -0.490 0.764 0.224 RESID 23 (D): -0.364 -0.105 ----- -0.469 -1.037 -0.185 RESID 24 (I): 0.983 -0.180 ----- -2.252 -2.272 -0.666 RESID 25 (R): -1.928 -0.044 ----- -0.122 0.249 -0.567 RESID 26 (S): -4.078 0.171 ----- -1.194 -0.698 -0.715 RESID 27 (L): 2.665 -0.078 ----- 0.236 0.526 0.180 RESID 28 (L): 1.205 -0.386 ----- -0.499 1.252 -0.429 RESID 29 (Q): 2.378 -0.088 ----- -0.918 0.143 -0.015 RESID 30 (C): -2.862 -0.007 ----- 1.500 2.006 -0.834 RESID 31 (D): 0.729 0.121 ----- -3.749 -2.644 1.149 RESID 32 (D): 7.791 0.618 ----- -3.136 2.503 -1.029 RESID 33 (G): 5.086 ----- ----- -0.994 ----- -0.525 RESID 34 (I): ----- -0.018 ----- 0.008 -0.780 ----- RESID 35 (T): -2.679 -0.151 ----- 0.302 -0.321 -0.057 RESID 36 (G): -1.081 ----- ----- -0.642 ----- -0.227 RESID 37 (K): -2.524 -0.254 ----- -0.815 0.081 -0.130 RESID 38 (E): 1.180 -0.552 ----- 1.571 -2.773 -0.131 RESID 39 (R): 6.600 -0.298 ----- 0.823 -1.679 0.349 RESID 40 (L): 2.871 0.067 ----- -1.807 -0.001 0.109 RESID 41 (K): -2.115 -0.121 ----- 0.261 -1.024 0.209 RESID 42 (A): -2.082 0.096 ----- -0.870 0.585 -0.131 RESID 43 (Y): -3.407 -0.093 ----- -0.010 -1.204 -0.976 RESID 44 (G): -0.057 ----- ----- 0.677 ----- -0.108 RESID 45 (E): -1.965 0.433 ----- -1.663 1.054 -0.528 RESID 46 (L): 7.637 -0.248 ----- -1.133 -0.963 0.915 RESID 47 (I): 11.207 -0.017 ----- 0.165 1.697 0.892 RESID 48 (T): 3.268 0.258 ----- -3.627 0.644 0.378 RESID 49 (N): 2.785 -0.079 ----- -0.741 -1.574 0.054 RESID 50 (D): -0.645 -0.015 ----- -1.108 0.239 -0.410 RESID 51 (K): 1.178 -0.192 ----- 0.059 -1.010 0.118 RESID 52 (W): 2.353 -0.327 ----- -1.267 -0.650 -0.279 RESID 53 (T): 1.088 0.248 ----- -4.346 1.120 -0.827 RESID 54 (R): 1.310 0.011 ----- -3.282 0.782 -0.346 RESID 55 (N): -0.576 0.227 ----- -0.591 1.478 -0.049 RESID 56 (R): 0.938 0.415 ----- -1.957 1.537 0.117 RESID 57 (P): ----- -0.289 ----- 0.266 -0.625 ----- RESID 58 (I): 2.475 0.205 ----- -1.922 1.338 -0.047 RESID 59 (V): 6.099 -0.104 ----- 0.661 -0.922 0.294 RESID 60 (S): 2.056 0.081 ----- -0.892 0.934 -0.013 RESID 61 (T): -1.186 0.374 ----- -0.643 1.390 0.123 RESID 62 (K): -3.208 1.323 ----- -1.491 3.748 0.511 RESID 63 (K): -4.529 -0.045 ----- -0.454 0.892 0.202 RESID 64 (L): -1.945 0.158 ----- -0.239 -0.539 0.007 RESID 65 (D): -3.870 -0.369 ----- -0.697 -1.820 -0.380 RESID 66 (K): -1.078 -0.015 ----- -0.370 -0.337 -0.285 RESID 67 (E): -0.320 0.139 ----- -1.112 -0.024 -0.057 RESID 68 (G): 1.593 ----- ----- -0.009 ----- 0.255 RESID 69 (R): 0.913 -0.373 ----- 0.329 -0.743 0.877 RESID 70 (T): -1.496 -0.123 ----- 0.299 -0.324 0.369 RESID 71 (H): 0.200 0.306 ----- -1.118 0.008 -0.329 RESID 72 (H): -5.753 0.322 ----- -1.531 3.189 -0.331 RESID 73 (Y): -4.123 0.388 ----- -1.435 0.928 0.305 RESID 74 (M): -1.743 -0.834 ----- 0.493 1.339 -0.579 RESID 75 (R): -1.224 -0.081 ----- -0.980 1.732 -0.150 RESID 76 (F): -1.542 -0.391 ----- -0.863 -2.177 -0.509 RESID 77 (H): -1.332 0.002 ----- -0.940 -0.959 -0.281 RESID 78 (V): -8.010 -0.201 ----- 0.303 -0.994 -1.510 RESID 79 (E): -2.003 0.486 ----- -1.119 1.982 -0.208 RESID 80 (S): 1.741 0.141 ----- -2.982 3.516 0.174 RESID 81 (K): -1.467 -0.166 ----- 0.410 -0.570 1.388 RESID 82 (K): 0.036 -0.083 ----- 0.713 2.229 -0.261 RESID 83 (K): 0.007 0.043 ----- -1.004 3.046 0.242 RESID 84 (I): -2.226 -0.086 ----- -0.124 0.933 -0.666 RESID 85 (A): -2.485 -0.129 ----- -0.296 1.163 -0.108 RESID 86 (L): 0.405 0.013 ----- 0.479 -0.442 -0.710 RESID 87 (V): 0.603 -0.322 ----- -0.104 -1.966 0.010 RESID 88 (H): -2.907 -0.272 ----- 1.455 1.120 -0.652 RESID 89 (L): -7.174 -0.103 ----- -0.572 -0.066 -1.025 RESID 90 (E): -3.796 -0.570 ----- -0.835 -0.283 -0.745 RESID 91 (A): 1.258 0.023 ----- -0.964 0.042 0.544 RESID 92 (K): 1.531 -0.489 ----- 0.453 1.160 0.153 RESID 93 (E): 1.131 -0.207 ----- -0.347 0.048 -0.768 RESID 94 (S): 0.183 0.118 ----- -1.800 -0.529 0.428 RESID 95 (K): ----- 0.132 ----- -2.489 0.422 ----- RESID 96 (Q): 4.706 -0.201 ----- 1.145 -0.245 0.477 RESID 97 (N): -1.622 0.138 ----- 0.477 -0.824 0.404 RESID 98 (Y): -1.332 0.179 ----- -2.566 -0.154 -0.328 RESID 99 (Q): 3.294 -0.284 ----- 0.119 -2.893 0.004 RESID 100 (P): ----- -0.008 ----- 0.369 0.380 ----- RESID 101 (D): -0.515 0.066 ----- -0.660 0.918 -0.689 RESID 102 (F): 1.526 0.237 ----- -2.223 -0.285 0.388 RESID 103 (I): -6.782 0.323 ----- -2.516 -0.356 -0.332 RESID 104 (N): -0.203 -0.328 ----- 0.250 -1.055 -0.595 RESID 105 (M): 2.713 -0.029 ----- 1.437 -1.155 0.416 RESID 106 (Y): 6.242 0.132 ----- -0.694 -0.436 0.157 RESID 107 (V): -3.103 0.278 ----- -0.965 1.027 -0.299 RESID 108 (D): 0.454 0.176 ----- 0.240 -0.197 -0.030 RESID 109 (V): 3.469 0.001 ----- 0.273 -0.756 1.056 RESID 110 (P): ----- -0.266 ----- 0.752 -0.673 ----- RESID 111 (G): 1.134 ----- ----- -1.304 ----- 0.107 RESID 112 (E): -3.248 0.257 ----- -1.963 0.332 -0.209 RESID 113 (K): 0.210 -0.217 ----- 0.664 -0.982 0.467 RESID 114 (R): 3.507 -0.325 ----- 1.297 -0.265 0.047 RESID 115 (Y): 3.385 -0.192 ----- -0.470 -2.262 -1.087 RESID 116 (Y): -1.292 -0.140 ----- -0.131 1.124 0.235 RESID 117 (L): 0.558 -0.029 ----- 0.659 0.294 0.105 RESID 118 (I): -0.587 -0.069 ----- -0.280 1.015 -0.385 RESID 119 (K): -1.247 0.022 ----- 0.899 1.172 -0.110 RESID 120 (P): ----- -0.151 ----- 0.198 -0.345 ----- RESID 121 (K): -0.342 -0.066 ----- -0.751 3.762 -0.172 RESID 122 (L): 3.100 0.195 ----- -1.909 0.034 -0.656 RESID 123 (H): 5.929 -0.113 ----- 0.299 -0.225 0.134 RESID 124 (P): ----- -0.452 ----- -1.101 3.492 ----- RESID 125 (V): 1.920 0.505 ----- -3.348 2.668 -0.257 RESID 126 (S): -1.143 0.065 ----- -1.425 1.083 0.014 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 116 Average Difference: -0.048 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 132 Average Difference: 0.015 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 125 Average Difference: 0.607 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 118 Average Difference: -0.216 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 116 Average Difference: 0.142 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 124.776 -1.961 RESID 2 (A): HA 4.293 4.293 4.009 0.284 RESID 2 (A): CA 52.085 52.085 52.867 -0.782 RESID 2 (A): CB 19.067 19.067 17.871 1.196 RESID 2 (A): H 8.102 8.102 8.064 0.038 RESID 3 (M): N 119.897 119.897 118.904 0.993 RESID 3 (M): HA 4.401 4.401 4.424 -0.023 RESID 3 (M): CA 55.339 55.339 55.458 -0.119 RESID 3 (M): CB 32.938 32.938 31.718 1.220 RESID 3 (M): H 8.501 8.501 7.996 0.505 RESID 4 (G): N 110.174 110.174 111.685 -1.511 RESID 4 (G): CA 44.706 44.706 45.627 -0.921 RESID 4 (G): H 8.498 8.498 8.529 -0.031 RESID 5 (S): HA 4.368 4.368 4.441 -0.073 RESID 5 (S): CA 58.467 58.467 58.880 -0.413 RESID 5 (S): CB 63.530 63.530 63.433 0.097 RESID 6 (G): CA 45.983 45.983 47.943 -1.960 RESID 7 (D): N 122.649 122.649 120.363 2.286 RESID 7 (D): HA 4.375 4.375 4.509 -0.134 RESID 7 (D): CA 56.523 56.523 57.154 -0.631 RESID 7 (D): CB 40.235 40.235 39.395 0.840 RESID 7 (D): H 8.457 8.457 8.625 -0.168 RESID 8 (T): N 116.751 116.751 117.571 -0.820 RESID 8 (T): HA 3.853 3.853 4.064 -0.211 RESID 8 (T): CA 66.104 66.104 67.470 -1.366 RESID 8 (T): CB 68.047 68.047 68.427 -0.380 RESID 8 (T): H 8.128 8.128 8.011 0.117 RESID 9 (Q): N 120.186 120.186 121.397 -1.211 RESID 9 (Q): HA 4.038 4.038 4.119 -0.081 RESID 9 (Q): CA 58.699 58.699 59.527 -0.828 RESID 9 (Q): CB 28.100 28.100 28.755 -0.655 RESID 9 (Q): H 7.831 7.831 8.912 -1.081 RESID 10 (L): N 120.735 120.735 120.295 0.440 RESID 10 (L): HA 3.917 3.917 4.181 -0.264 RESID 10 (L): CA 58.126 58.126 58.325 -0.200 RESID 10 (L): CB 41.935 41.935 41.780 0.155 RESID 10 (L): H 7.670 7.670 9.107 -1.437 RESID 11 (F): N 117.802 117.802 120.872 -3.070 RESID 11 (F): HA 3.821 3.821 4.022 -0.201 RESID 11 (F): CA 60.224 60.224 61.821 -1.597 RESID 11 (F): CB 38.798 38.798 38.939 -0.141 RESID 11 (F): H 7.939 7.939 9.350 -1.411 RESID 12 (N): N 117.152 117.152 118.050 -0.898 RESID 12 (N): HA 3.868 3.868 4.060 -0.192 RESID 12 (N): CA 55.410 55.410 56.951 -1.541 RESID 12 (N): CB 37.188 37.188 38.170 -0.982 RESID 12 (N): H 8.562 8.562 8.641 -0.079 RESID 13 (R): N 119.825 119.825 120.633 -0.808 RESID 13 (R): HA 3.914 3.914 3.990 -0.076 RESID 13 (R): CA 58.623 58.623 59.450 -0.827 RESID 13 (R): CB 31.719 31.719 30.210 1.509 RESID 13 (R): H 8.006 8.006 8.547 -0.541 RESID 14 (A): N 122.749 122.749 122.424 0.325 RESID 14 (A): HA 3.938 3.938 3.972 -0.034 RESID 14 (A): CA 54.976 54.976 54.981 -0.005 RESID 14 (A): CB 19.446 19.446 18.645 0.800 RESID 14 (A): H 8.163 8.163 8.630 -0.467 RESID 15 (V): N 118.460 118.460 119.220 -0.760 RESID 15 (V): HA 3.219 3.219 3.597 -0.378 RESID 15 (V): CA 66.611 66.611 66.291 0.320 RESID 15 (V): CB 30.889 30.889 31.002 -0.113 RESID 15 (V): H 8.718 8.718 8.608 0.110 RESID 16 (S): N 113.102 113.102 115.317 -2.215 RESID 16 (S): HA 4.144 4.144 4.111 0.033 RESID 16 (S): CA 60.888 60.888 61.628 -0.740 RESID 16 (S): CB 62.503 62.503 62.696 -0.193 RESID 16 (S): H 7.243 7.243 7.963 -0.720 RESID 17 (M): N 117.447 117.447 120.316 -2.869 RESID 17 (M): HA 3.875 3.875 4.075 -0.200 RESID 17 (M): CA 58.575 58.575 59.034 -0.459 RESID 17 (M): CB 33.489 33.489 32.908 0.581 RESID 17 (M): H 7.232 7.232 7.570 -0.338 RESID 18 (V): N 117.842 117.842 115.564 2.278 RESID 18 (V): HA 3.357 3.357 3.735 -0.378 RESID 18 (V): CA 66.065 66.065 65.872 0.193 RESID 18 (V): CB 31.686 31.686 31.312 0.374 RESID 18 (V): H 7.678 7.678 8.386 -0.708 RESID 19 (E): N 113.150 113.150 119.099 -5.949 RESID 19 (E): HA 3.618 3.618 3.984 -0.366 RESID 19 (E): CA 58.198 58.198 59.533 -1.335 RESID 19 (E): CB 29.786 29.786 29.833 -0.047 RESID 19 (E): H 8.378 8.378 8.294 0.084 RESID 20 (K): N 114.076 114.076 114.338 -0.262 RESID 20 (K): HA 4.243 4.243 4.366 -0.123 RESID 20 (K): CA 55.725 55.725 54.729 0.996 RESID 20 (K): CB 33.032 33.032 32.498 0.534 RESID 20 (K): H 7.072 7.072 7.621 -0.549 RESID 21 (N): N 121.025 121.025 121.193 -0.168 RESID 21 (N): HA 4.555 4.555 4.523 0.032 RESID 21 (N): CA 53.766 53.766 53.221 0.545 RESID 21 (N): CB 39.835 39.835 39.201 0.634 RESID 21 (N): H 7.230 7.230 7.752 -0.522 RESID 22 (K): N 128.112 128.112 127.385 0.727 RESID 22 (K): HA 3.698 3.698 3.891 -0.193 RESID 22 (K): CA 59.519 59.519 59.846 -0.327 RESID 22 (K): CB 32.140 32.140 31.415 0.725 RESID 22 (K): H 8.846 8.846 8.751 0.095 RESID 23 (D): N 120.250 120.250 119.760 0.490 RESID 23 (D): HA 4.297 4.297 4.411 -0.114 RESID 23 (D): CA 56.787 56.787 57.072 -0.284 RESID 23 (D): CB 39.444 39.444 40.649 -1.205 RESID 23 (D): H 7.731 7.731 7.760 -0.029 RESID 24 (I): N 121.988 121.988 120.725 1.263 RESID 24 (I): HA 3.219 3.219 3.200 0.019 RESID 24 (I): CA 63.375 63.375 65.314 -1.939 RESID 24 (I): CB 35.424 35.424 37.612 -2.188 RESID 24 (I): H 8.431 8.431 7.656 0.775 RESID 25 (R): N 118.181 118.181 120.106 -1.925 RESID 25 (R): HA 3.810 3.810 3.834 -0.024 RESID 25 (R): CA 60.546 60.546 60.409 0.137 RESID 25 (R): CB 30.205 30.205 29.814 0.391 RESID 25 (R): H 8.206 8.206 8.725 -0.519 RESID 26 (S): N 112.549 112.549 116.284 -3.735 RESID 26 (S): HA 4.373 4.373 4.176 0.197 RESID 26 (S): CA 61.040 61.040 61.594 -0.554 RESID 26 (S): CB 62.096 62.096 62.903 -0.807 RESID 26 (S): H 7.518 7.518 7.735 -0.217 RESID 27 (L): N 125.275 125.275 123.079 2.196 RESID 27 (L): HA 4.013 4.013 4.027 -0.014 RESID 27 (L): CA 57.652 57.652 57.633 0.019 RESID 27 (L): CB 42.548 42.548 42.111 0.437 RESID 27 (L): H 8.050 8.050 7.581 0.469 RESID 28 (L): N 114.725 114.725 112.945 1.780 RESID 28 (L): HA 3.863 3.863 4.296 -0.433 RESID 28 (L): CA 54.299 54.299 54.247 0.052 RESID 28 (L): CB 42.874 42.874 41.776 1.098 RESID 28 (L): H 8.010 8.010 8.330 -0.320 RESID 29 (Q): N 116.444 116.444 115.214 1.230 RESID 29 (Q): HA 3.854 3.854 3.925 -0.071 RESID 29 (Q): CA 55.652 55.652 56.389 -0.737 RESID 29 (Q): CB 25.300 25.300 25.378 -0.078 RESID 29 (Q): H 7.972 7.972 8.141 -0.169 RESID 30 (C): N 116.363 116.363 120.280 -3.917 RESID 30 (C): HA 4.133 4.133 4.112 0.021 RESID 30 (C): CA 61.559 61.559 60.032 1.526 RESID 30 (C): CB 27.701 27.701 26.067 1.634 RESID 30 (C): H 7.847 7.847 8.710 -0.863 RESID 31 (D): N 125.091 125.091 123.747 1.344 RESID 31 (D): HA 4.598 4.598 4.727 -0.129 RESID 31 (D): CA 52.428 52.428 53.309 -0.881 RESID 31 (D): CB 39.156 39.156 41.867 -2.711 RESID 31 (D): H 9.918 9.918 8.641 1.277 RESID 32 (D): N 124.593 124.593 125.566 -0.973 RESID 32 (D): HA 5.131 5.131 4.702 0.429 RESID 32 (D): CA 52.190 52.190 53.882 -1.692 RESID 32 (D): CB 41.542 41.542 42.682 -1.141 RESID 32 (D): H 7.532 7.532 8.324 -0.792 RESID 33 (G): N 109.888 109.888 112.098 -2.210 RESID 33 (G): CA 44.840 44.840 45.325 -0.485 RESID 33 (G): H 7.912 7.912 8.787 -0.875 RESID 34 (I): HA 3.978 3.978 4.031 -0.053 RESID 34 (I): CA 63.210 63.210 62.571 0.639 RESID 34 (I): CB 38.027 38.027 38.410 -0.383 RESID 35 (T): N 109.823 109.823 112.657 -2.834 RESID 35 (T): HA 4.291 4.291 4.193 0.098 RESID 35 (T): CA 61.511 61.511 62.052 -0.541 RESID 35 (T): CB 68.374 68.374 67.534 0.840 RESID 35 (T): H 7.995 7.995 8.299 -0.304 RESID 36 (G): N 109.916 109.916 111.411 -1.495 RESID 36 (G): CA 44.282 44.282 45.190 -0.908 RESID 36 (G): H 7.564 7.564 8.220 -0.656 RESID 37 (K): N 119.833 119.833 123.541 -3.708 RESID 37 (K): HA 4.442 4.442 4.681 -0.239 RESID 37 (K): CA 54.520 54.520 55.412 -0.892 RESID 37 (K): CB 33.208 33.208 34.056 -0.848 RESID 37 (K): H 8.236 8.236 8.338 -0.102 RESID 38 (E): N 125.697 125.697 123.915 1.782 RESID 38 (E): HA 3.907 3.907 4.449 -0.542 RESID 38 (E): CA 56.731 56.731 55.037 1.694 RESID 38 (E): CB 29.779 29.779 31.590 -1.811 RESID 38 (E): H 8.175 8.175 8.308 -0.133 RESID 39 (R): N 128.738 128.738 121.617 7.121 RESID 39 (R): HA 4.260 4.260 4.552 -0.292 RESID 39 (R): CA 55.343 55.343 54.678 0.665 RESID 39 (R): CB 29.529 29.529 31.055 -1.526 RESID 39 (R): H 8.920 8.920 8.487 0.433 RESID 40 (L): N 127.659 127.659 124.520 3.139 RESID 40 (L): HA 4.488 4.488 4.741 -0.253 RESID 40 (L): CA 53.848 53.848 54.873 -1.026 RESID 40 (L): CB 42.333 42.333 42.968 -0.635 RESID 40 (L): H 8.670 8.670 8.472 0.198 RESID 41 (K): N 121.136 121.136 122.931 -1.795 RESID 41 (K): HA 4.647 4.647 4.736 -0.089 RESID 41 (K): CA 55.062 55.062 54.668 0.394 RESID 41 (K): CB 35.064 35.064 36.654 -1.590 RESID 41 (K): H 8.273 8.273 8.713 -0.440 RESID 42 (A): N 123.758 123.758 125.237 -1.479 RESID 42 (A): HA 5.605 5.605 5.354 0.251 RESID 42 (A): CA 50.529 50.529 51.152 -0.623 RESID 42 (A): CB 22.577 22.577 21.849 0.728 RESID 42 (A): H 8.488 8.488 8.520 -0.032 RESID 43 (Y): N 116.716 116.716 119.981 -3.265 RESID 43 (Y): HA 4.758 4.758 4.853 -0.095 RESID 43 (Y): CA 55.975 55.975 55.706 0.269 RESID 43 (Y): CB 38.409 38.409 39.616 -1.207 RESID 43 (Y): H 8.123 8.123 9.057 -0.934 RESID 44 (G): N 106.591 106.591 107.870 -1.279 RESID 44 (G): CA 45.172 45.172 45.724 -0.551 RESID 44 (G): H 8.663 8.663 8.682 -0.019 RESID 45 (E): N 118.850 118.850 124.902 -6.052 RESID 45 (E): HA 4.310 4.310 4.291 0.019 RESID 45 (E): CA 56.286 56.286 57.650 -1.364 RESID 45 (E): CB 31.304 31.304 29.951 1.353 RESID 45 (E): H 8.287 8.287 8.427 -0.140 RESID 46 (L): N 124.692 124.692 127.843 -3.151 RESID 46 (L): HA 4.361 4.361 4.031 0.330 RESID 46 (L): CA 54.967 54.967 57.897 -2.929 RESID 46 (L): CB 41.980 41.980 42.006 -0.026 RESID 46 (L): H 9.010 9.010 8.527 0.483 RESID 47 (I): N 123.302 123.302 115.550 7.752 RESID 47 (I): HA 4.272 4.272 3.995 0.277 RESID 47 (I): CA 60.399 60.399 61.407 -1.008 RESID 47 (I): CB 38.676 38.676 37.005 1.671 RESID 47 (I): H 8.407 8.407 9.326 -0.919 RESID 48 (T): N 117.749 117.749 115.157 2.592 RESID 48 (T): HA 4.330 4.330 4.038 0.292 RESID 48 (T): CA 61.234 61.234 64.599 -3.365 RESID 48 (T): CB 69.327 69.327 68.343 0.985 RESID 48 (T): H 8.183 8.183 7.856 0.327 RESID 49 (N): N 120.102 120.102 118.518 1.584 RESID 49 (N): HA 4.585 4.585 4.816 -0.231 RESID 49 (N): CA 53.193 53.193 54.285 -1.092 RESID 49 (N): CB 38.261 38.261 40.056 -1.796 RESID 49 (N): H 8.418 8.418 8.365 0.053 RESID 50 (D): N 119.783 119.783 120.806 -1.023 RESID 50 (D): HA 4.454 4.454 4.618 -0.164 RESID 50 (D): CA 53.950 53.950 56.940 -2.990 RESID 50 (D): CB 41.231 41.231 40.893 0.338 RESID 50 (D): H 8.096 8.096 8.516 -0.420 RESID 51 (K): N 120.547 120.547 119.154 1.393 RESID 51 (K): HA 4.017 4.017 4.228 -0.211 RESID 51 (K): CA 56.633 56.633 58.057 -1.424 RESID 51 (K): CB 32.052 32.052 33.660 -1.607 RESID 51 (K): H 8.173 8.173 8.183 -0.010 RESID 52 (W): N 120.062 120.062 118.177 1.885 RESID 52 (W): HA 4.617 4.617 4.964 -0.347 RESID 52 (W): CA 57.045 57.045 59.187 -2.142 RESID 52 (W): CB 29.251 29.251 30.576 -1.325 RESID 52 (W): H 8.094 8.094 8.013 0.081 RESID 53 (T): N 115.770 115.770 114.874 0.896 RESID 53 (T): HA 4.262 4.262 4.075 0.187 RESID 53 (T): CA 61.625 61.625 65.666 -4.041 RESID 53 (T): CB 69.153 69.153 68.560 0.593 RESID 53 (T): H 7.789 7.789 8.413 -0.624 RESID 54 (R): N 122.136 122.136 117.956 4.180 RESID 54 (R): HA 4.133 4.133 4.189 -0.056 RESID 54 (R): CA 56.038 56.038 56.673 -0.635 RESID 54 (R): CB 30.441 30.441 28.442 1.999 RESID 54 (R): H 8.191 8.191 8.238 -0.047 RESID 55 (N): N 117.842 117.842 118.043 -0.201 RESID 55 (N): HA 4.713 4.713 4.629 0.084 RESID 55 (N): CA 52.873 52.873 52.753 0.120 RESID 55 (N): CB 38.769 38.769 37.441 1.328 RESID 55 (N): H 8.205 8.205 8.786 -0.581 RESID 56 (R): N 121.615 121.615 120.468 1.147 RESID 56 (R): HA 4.542 4.542 4.113 0.429 RESID 56 (R): CA 53.765 53.765 56.199 -2.434 RESID 56 (R): CB 30.009 30.009 29.030 0.979 RESID 56 (R): H 8.246 8.246 7.473 0.773 RESID 57 (P): HA 4.273 4.273 4.332 -0.059 RESID 57 (P): CA 62.424 62.424 62.799 -0.375 RESID 57 (P): CB 31.987 31.987 32.403 -0.416 RESID 58 (I): N 122.700 122.700 119.836 2.864 RESID 58 (I): HA 4.089 4.089 3.886 0.203 RESID 58 (I): CA 60.655 60.655 62.500 -1.845 RESID 58 (I): CB 37.111 37.111 35.846 1.265 RESID 58 (I): H 8.098 8.098 8.097 0.001 RESID 59 (V): N 124.097 124.097 118.960 5.137 RESID 59 (V): HA 4.549 4.549 4.833 -0.284 RESID 59 (V): CA 59.613 59.613 59.250 0.363 RESID 59 (V): CB 34.980 34.980 35.389 -0.409 RESID 59 (V): H 8.167 8.167 7.934 0.233 RESID 60 (S): N 119.752 119.752 115.645 4.107 RESID 60 (S): HA 5.136 5.136 5.486 -0.350 RESID 60 (S): CA 56.467 56.467 56.621 -0.154 RESID 60 (S): CB 64.890 64.890 66.039 -1.149 RESID 60 (S): H 8.592 8.592 8.376 0.216 RESID 61 (T): N 117.559 117.559 113.203 4.356 RESID 61 (T): HA 4.576 4.576 4.387 0.189 RESID 61 (T): CA 61.348 61.348 61.828 -0.480 RESID 61 (T): CB 70.276 70.276 69.753 0.523 RESID 61 (T): H 9.214 9.214 8.543 0.671 RESID 62 (K): N 123.743 123.743 121.277 2.466 RESID 62 (K): HA 5.507 5.507 4.576 0.931 RESID 62 (K): CA 54.843 54.843 55.010 -0.167 RESID 62 (K): CB 35.211 35.211 32.555 2.656 RESID 62 (K): H 8.687 8.687 8.426 0.261 RESID 63 (K): N 121.218 121.218 124.508 -3.290 RESID 63 (K): HA 4.595 4.595 4.566 0.029 RESID 63 (K): CA 54.760 54.760 55.382 -0.622 RESID 63 (K): CB 36.712 36.712 34.062 2.650 RESID 63 (K): H 8.797 8.797 8.758 0.039 RESID 64 (L): N 124.605 124.605 128.358 -3.753 RESID 64 (L): HA 4.920 4.920 4.985 -0.065 RESID 64 (L): CA 53.797 53.797 53.866 -0.069 RESID 64 (L): CB 43.553 43.553 44.090 -0.537 RESID 64 (L): H 8.604 8.604 8.659 -0.055 RESID 65 (D): N 122.577 122.577 126.033 -3.456 RESID 65 (D): HA 4.664 4.664 5.080 -0.416 RESID 65 (D): CA 51.824 51.824 52.424 -0.600 RESID 65 (D): CB 41.277 41.277 43.660 -2.383 RESID 65 (D): H 8.455 8.455 8.457 -0.002 RESID 66 (K): N 117.718 117.718 119.825 -2.107 RESID 66 (K): HA 4.052 4.052 3.933 0.119 RESID 66 (K): CA 58.116 58.116 58.985 -0.869 RESID 66 (K): CB 31.677 31.677 31.999 -0.322 RESID 66 (K): H 8.339 8.339 8.709 -0.370 RESID 67 (E): N 118.253 118.253 119.636 -1.383 RESID 67 (E): HA 4.323 4.323 4.166 0.157 RESID 67 (E): CA 56.018 56.018 57.221 -1.203 RESID 67 (E): CB 29.587 29.587 29.731 -0.144 RESID 67 (E): H 8.096 8.096 8.030 0.066 RESID 68 (G): N 107.960 107.960 106.199 1.761 RESID 68 (G): CA 45.213 45.213 45.444 -0.231 RESID 68 (G): H 8.168 8.168 8.852 -0.684 RESID 69 (R): N 121.436 121.436 118.728 2.708 RESID 69 (R): HA 4.482 4.482 4.941 -0.459 RESID 69 (R): CA 54.229 54.229 53.192 1.037 RESID 69 (R): CB 30.399 30.399 30.551 -0.152 RESID 69 (R): H 8.590 8.590 7.621 0.969 RESID 70 (T): N 120.709 120.709 121.710 -1.001 RESID 70 (T): HA 4.298 4.298 4.546 -0.248 RESID 70 (T): CA 64.365 64.365 63.242 1.123 RESID 70 (T): CB 68.832 68.832 69.388 -0.556 RESID 70 (T): H 8.822 8.822 8.556 0.266 RESID 71 (H): N 127.496 127.496 127.879 -0.383 RESID 71 (H): HA 5.138 5.138 4.866 0.272 RESID 71 (H): CA 53.948 53.948 56.002 -2.054 RESID 71 (H): CB 31.791 31.791 31.474 0.317 RESID 71 (H): H 9.384 9.384 9.690 -0.306 RESID 72 (H): N 121.684 121.684 128.186 -6.502 RESID 72 (H): HA 5.094 5.094 5.407 -0.313 RESID 72 (H): CA 54.390 54.390 54.643 -0.253 RESID 72 (H): CB 33.961 33.961 30.300 3.661 RESID 72 (H): H 9.076 9.076 9.531 -0.455 RESID 73 (Y): N 121.287 121.287 125.874 -4.587 RESID 73 (Y): HA 5.305 5.305 4.799 0.506 RESID 73 (Y): CA 56.017 56.017 58.066 -2.050 RESID 73 (Y): CB 39.479 39.479 39.032 0.447 RESID 73 (Y): H 9.305 9.305 9.768 -0.463 RESID 74 (M): N 124.078 124.078 126.424 -2.346 RESID 74 (M): HA 4.867 4.867 5.447 -0.580 RESID 74 (M): CA 54.701 54.701 54.104 0.597 RESID 74 (M): CB 38.007 38.007 36.317 1.690 RESID 74 (M): H 8.761 8.761 9.304 -0.543 RESID 75 (R): N 123.962 123.962 124.945 -0.983 RESID 75 (R): HA 5.471 5.471 5.220 0.251 RESID 75 (R): CA 53.340 53.340 54.534 -1.194 RESID 75 (R): CB 34.441 34.441 32.356 2.085 RESID 75 (R): H 8.427 8.427 8.583 -0.156 RESID 76 (F): N 114.935 114.935 117.746 -2.811 RESID 76 (F): HA 4.621 4.621 5.079 -0.458 RESID 76 (F): CA 55.856 55.856 56.408 -0.552 RESID 76 (F): CB 39.167 39.167 41.712 -2.545 RESID 76 (F): H 8.296 8.296 8.813 -0.517 RESID 77 (H): N 117.830 117.830 119.591 -1.761 RESID 77 (H): HA 5.451 5.451 5.199 0.252 RESID 77 (H): CA 54.767 54.767 55.569 -0.802 RESID 77 (H): CB 31.102 31.102 32.904 -1.802 RESID 77 (H): H 9.190 9.190 9.354 -0.164 RESID 78 (V): N 114.372 114.372 119.253 -4.881 RESID 78 (V): HA 5.110 5.110 5.085 0.025 RESID 78 (V): CA 59.653 59.653 59.395 0.258 RESID 78 (V): CB 35.073 35.073 36.160 -1.087 RESID 78 (V): H 7.860 7.860 9.314 -1.454 RESID 79 (E): N 126.076 126.076 124.062 2.014 RESID 79 (E): HA 5.400 5.400 4.838 0.562 RESID 79 (E): CA 54.316 54.316 55.035 -0.718 RESID 79 (E): CB 34.060 34.060 32.328 1.732 RESID 79 (E): H 9.213 9.213 9.327 -0.114 RESID 80 (S): N 124.627 124.627 123.104 1.523 RESID 80 (S): HA 4.892 4.892 4.614 0.278 RESID 80 (S): CA 54.930 54.930 57.774 -2.844 RESID 80 (S): CB 67.503 67.503 64.338 3.164 RESID 80 (S): H 9.464 9.464 9.191 0.273 RESID 81 (K): N 119.240 119.240 119.166 0.074 RESID 81 (K): HA 4.000 4.000 4.189 -0.189 RESID 81 (K): CA 59.099 59.099 58.127 0.972 RESID 81 (K): CB 31.721 31.721 32.490 -0.769 RESID 81 (K): H 10.052 10.052 8.464 1.588 RESID 82 (K): N 114.688 114.688 115.251 -0.563 RESID 82 (K): HA 4.365 4.365 4.446 -0.081 RESID 82 (K): CA 56.211 56.211 56.254 -0.043 RESID 82 (K): CB 36.484 36.484 34.720 1.764 RESID 82 (K): H 7.782 7.782 7.726 0.056 RESID 83 (K): N 118.992 118.992 119.728 -0.736 RESID 83 (K): HA 4.749 4.749 4.756 -0.007 RESID 83 (K): CA 53.590 53.590 54.236 -0.646 RESID 83 (K): CB 39.218 39.218 36.129 3.089 RESID 83 (K): H 7.962 7.962 8.557 -0.595 RESID 84 (I): N 118.513 118.513 120.533 -2.020 RESID 84 (I): HA 4.556 4.556 4.642 -0.086 RESID 84 (I): CA 60.643 60.643 60.742 -0.099 RESID 84 (I): CB 39.946 39.946 39.407 0.539 RESID 84 (I): H 7.927 7.927 8.551 -0.624 RESID 85 (A): N 127.327 127.327 129.126 -1.799 RESID 85 (A): HA 5.048 5.048 5.156 -0.108 RESID 85 (A): CA 49.316 49.316 49.598 -0.282 RESID 85 (A): CB 24.205 24.205 23.262 0.943 RESID 85 (A): H 9.211 9.211 9.313 -0.102 RESID 86 (L): N 122.978 122.978 121.753 1.225 RESID 86 (L): HA 4.554 4.554 3.992 0.562 RESID 86 (L): CA 53.671 53.671 53.566 0.105 RESID 86 (L): CB 44.396 44.396 44.797 -0.401 RESID 86 (L): H 8.312 8.312 8.716 -0.404 RESID 87 (V): N 127.511 127.511 126.615 0.896 RESID 87 (V): HA 4.244 4.244 4.496 -0.252 RESID 87 (V): CA 60.226 60.226 60.639 -0.413 RESID 87 (V): CB 31.609 31.609 32.990 -1.381 RESID 87 (V): H 9.017 9.017 9.054 -0.037 RESID 88 (H): N 124.227 124.227 127.475 -3.248 RESID 88 (H): HA 4.687 4.687 4.891 -0.204 RESID 88 (H): CA 54.314 54.314 53.798 0.516 RESID 88 (H): CB 33.245 33.245 32.442 0.803 RESID 88 (H): H 8.104 8.104 8.797 -0.693 RESID 89 (L): N 121.992 121.992 128.154 -6.162 RESID 89 (L): HA 5.050 5.050 5.136 -0.086 RESID 89 (L): CA 52.983 52.983 53.737 -0.754 RESID 89 (L): CB 46.355 46.355 46.286 0.069 RESID 89 (L): H 8.600 8.600 9.158 -0.558 RESID 90 (E): N 121.551 121.551 125.939 -4.388 RESID 90 (E): HA 5.253 5.253 5.543 -0.290 RESID 90 (E): CA 53.422 53.422 54.579 -1.157 RESID 90 (E): CB 33.238 33.238 33.330 -0.092 RESID 90 (E): H 8.816 8.816 9.624 -0.808 RESID 91 (A): N 128.266 128.266 127.851 0.415 RESID 91 (A): HA 5.385 5.385 5.502 -0.117 RESID 91 (A): CA 49.164 49.164 49.767 -0.603 RESID 91 (A): CB 23.227 23.227 23.108 0.119 RESID 91 (A): H 9.287 9.287 9.025 0.262 RESID 92 (K): N 121.573 121.573 120.503 1.070 RESID 92 (K): HA 4.884 4.884 5.309 -0.425 RESID 92 (K): CA 54.365 54.365 53.849 0.516 RESID 92 (K): CB 36.427 36.427 35.830 0.597 RESID 92 (K): H 9.160 9.160 8.883 0.277 RESID 93 (E): N 127.022 127.022 125.092 1.930 RESID 93 (E): HA 4.145 4.145 4.309 -0.164 RESID 93 (E): CA 56.227 56.227 55.989 0.238 RESID 93 (E): CB 30.986 30.986 31.493 -0.507 RESID 93 (E): H 8.525 8.525 9.160 -0.635 RESID 94 (S): N 120.676 120.676 121.244 -0.568 RESID 94 (S): HA 4.416 4.416 4.117 0.299 RESID 94 (S): CA 57.241 57.241 62.421 -5.180 RESID 94 (S): CB 63.634 63.634 63.549 0.085 RESID 94 (S): H 8.877 8.877 8.948 -0.071 RESID 95 (K): HA 4.212 4.212 4.711 -0.499 RESID 95 (K): CA 56.036 56.036 57.484 -1.448 RESID 95 (K): CB 33.113 33.113 33.964 -0.851 RESID 96 (Q): N 118.641 118.641 116.319 2.322 RESID 96 (Q): HA 4.140 4.140 4.487 -0.347 RESID 96 (Q): CA 56.338 56.338 54.660 1.678 RESID 96 (Q): CB 28.958 28.958 29.105 -0.147 RESID 96 (Q): H 8.335 8.335 8.093 0.242 RESID 97 (N): N 116.545 116.545 118.441 -1.896 RESID 97 (N): HA 4.511 4.511 4.646 -0.135 RESID 97 (N): CA 53.163 53.163 52.126 1.037 RESID 97 (N): CB 38.370 38.370 40.008 -1.638 RESID 97 (N): H 8.199 8.199 8.375 -0.176 RESID 98 (Y): N 119.134 119.134 119.137 -0.003 RESID 98 (Y): HA 4.482 4.482 4.288 0.194 RESID 98 (Y): CA 57.458 57.458 60.640 -3.182 RESID 98 (Y): CB 38.539 38.539 38.942 -0.403 RESID 98 (Y): H 7.918 7.918 8.552 -0.634 RESID 99 (Q): N 119.975 119.975 116.489 3.486 RESID 99 (Q): HA 4.440 4.440 4.632 -0.192 RESID 99 (Q): CA 53.092 53.092 52.441 0.651 RESID 99 (Q): CB 27.891 27.891 29.971 -2.080 RESID 99 (Q): H 7.992 7.992 7.969 0.023 RESID 100 (P): HA 4.294 4.294 4.266 0.028 RESID 100 (P): CA 62.415 62.415 61.733 0.682 RESID 100 (P): CB 32.538 32.538 32.455 0.083 RESID 101 (D): N 120.964 120.964 120.521 0.443 RESID 101 (D): HA 4.654 4.654 4.513 0.141 RESID 101 (D): CA 52.845 52.845 52.521 0.324 RESID 101 (D): CB 42.316 42.316 41.701 0.615 RESID 101 (D): H 8.225 8.225 8.754 -0.529 RESID 102 (F): N 122.913 122.913 124.939 -2.026 RESID 102 (F): HA 4.642 4.642 4.403 0.239 RESID 102 (F): CA 57.341 57.341 58.907 -1.566 RESID 102 (F): CB 38.576 38.576 37.503 1.073 RESID 102 (F): H 9.014 9.014 8.515 0.499 RESID 103 (I): N 117.131 117.131 123.891 -6.760 RESID 103 (I): HA 4.464 4.464 3.737 0.727 RESID 103 (I): CA 60.346 60.346 63.925 -3.579 RESID 103 (I): CB 39.243 39.243 38.432 0.811 RESID 103 (I): H 8.765 8.765 8.012 0.753 RESID 104 (N): N 117.264 117.264 115.188 2.076 RESID 104 (N): HA 4.913 4.913 5.346 -0.433 RESID 104 (N): CA 52.710 52.710 52.672 0.038 RESID 104 (N): CB 41.361 41.361 42.672 -1.311 RESID 104 (N): H 7.441 7.441 8.369 -0.928 RESID 105 (M): N 125.685 125.685 121.182 4.503 RESID 105 (M): HA 5.484 5.484 5.547 -0.063 RESID 105 (M): CA 56.071 56.071 55.168 0.903 RESID 105 (M): CB 34.514 34.514 35.303 -0.789 RESID 105 (M): H 9.244 9.244 8.519 0.725 RESID 106 (Y): N 125.856 125.856 120.643 5.213 RESID 106 (Y): HA 5.438 5.438 5.360 0.078 RESID 106 (Y): CA 54.552 54.552 55.224 -0.672 RESID 106 (Y): CB 40.104 40.104 40.800 -0.696 RESID 106 (Y): H 8.893 8.893 9.019 -0.126 RESID 107 (V): N 117.033 117.033 119.984 -2.951 RESID 107 (V): HA 4.957 4.957 4.724 0.233 RESID 107 (V): CA 60.008 60.008 60.876 -0.868 RESID 107 (V): CB 35.319 35.319 34.859 0.460 RESID 107 (V): H 9.041 9.041 9.297 -0.256 RESID 108 (D): N 129.995 129.995 128.160 1.835 RESID 108 (D): HA 5.240 5.240 4.986 0.254 RESID 108 (D): CA 52.975 52.975 52.379 0.596 RESID 108 (D): CB 42.245 42.245 42.372 -0.127 RESID 108 (D): H 9.382 9.382 9.255 0.127 RESID 109 (V): N 129.641 129.641 126.278 3.363 RESID 109 (V): HA 4.464 4.464 4.500 -0.036 RESID 109 (V): CA 58.694 58.694 58.686 0.008 RESID 109 (V): CB 33.061 33.061 34.210 -1.149 RESID 109 (V): H 9.181 9.181 8.144 1.037 RESID 110 (P): HA 4.288 4.288 4.428 -0.140 RESID 110 (P): CA 64.107 64.107 63.991 0.116 RESID 110 (P): CB 31.557 31.557 32.218 -0.661 RESID 111 (G): N 112.873 112.873 112.566 0.307 RESID 111 (G): CA 44.872 44.872 45.527 -0.655 RESID 111 (G): H 8.839 8.839 8.638 0.201 RESID 112 (E): N 118.157 118.157 121.260 -3.103 RESID 112 (E): HA 4.858 4.858 4.632 0.226 RESID 112 (E): CA 52.732 52.732 54.964 -2.232 RESID 112 (E): CB 31.513 31.513 31.601 -0.088 RESID 112 (E): H 8.136 8.136 7.645 0.491 RESID 113 (K): N 121.944 121.944 122.082 -0.138 RESID 113 (K): HA 4.208 4.208 4.338 -0.130 RESID 113 (K): CA 55.810 55.810 56.285 -0.475 RESID 113 (K): CB 32.157 32.157 32.834 -0.677 RESID 113 (K): H 8.847 8.847 8.374 0.473 RESID 114 (R): N 126.520 126.520 123.772 2.748 RESID 114 (R): HA 4.064 4.064 4.174 -0.110 RESID 114 (R): CA 57.914 57.914 57.070 0.844 RESID 114 (R): CB 30.627 30.627 30.501 0.126 RESID 114 (R): H 8.539 8.539 8.458 0.081 RESID 115 (Y): N 128.478 128.478 126.889 1.589 RESID 115 (Y): HA 4.671 4.671 4.844 -0.173 RESID 115 (Y): CA 56.519 56.519 56.834 -0.314 RESID 115 (Y): CB 40.193 40.193 41.809 -1.616 RESID 115 (Y): H 8.333 8.333 8.408 -0.075 RESID 116 (Y): N 127.101 127.101 128.185 -1.084 RESID 116 (Y): HA 4.553 4.553 4.739 -0.186 RESID 116 (Y): CA 58.502 58.502 58.119 0.383 RESID 116 (Y): CB 38.842 38.842 37.979 0.863 RESID 116 (Y): H 8.740 8.740 8.595 0.145 RESID 117 (L): N 125.574 125.574 125.026 0.548 RESID 117 (L): HA 4.394 4.394 4.090 0.304 RESID 117 (L): CA 57.384 57.384 56.719 0.665 RESID 117 (L): CB 43.272 43.272 43.026 0.246 RESID 117 (L): H 8.427 8.427 8.494 -0.067 RESID 118 (I): N 118.478 118.478 118.598 -0.120 RESID 118 (I): HA 4.199 4.199 4.298 -0.099 RESID 118 (I): CA 60.074 60.074 60.165 -0.091 RESID 118 (I): CB 40.895 40.895 39.861 1.034 RESID 118 (I): H 7.983 7.983 8.379 -0.396 RESID 119 (K): N 127.589 127.589 128.810 -1.221 RESID 119 (K): HA 4.778 4.778 4.692 0.086 RESID 119 (K): CA 53.232 53.232 52.827 0.405 RESID 119 (K): CB 32.581 32.581 31.033 1.548 RESID 119 (K): H 8.550 8.550 8.601 -0.051 RESID 120 (P): HA 4.534 4.534 4.683 -0.149 RESID 120 (P): CA 62.395 62.395 62.303 0.091 RESID 120 (P): CB 32.059 32.059 32.492 -0.433 RESID 121 (K): N 122.191 122.191 122.714 -0.523 RESID 121 (K): HA 4.136 4.136 4.144 -0.008 RESID 121 (K): CA 55.840 55.840 56.388 -0.548 RESID 121 (K): CB 33.162 33.162 29.534 3.628 RESID 121 (K): H 8.406 8.406 8.615 -0.209 RESID 122 (L): N 122.972 122.972 120.109 2.863 RESID 122 (L): HA 4.219 4.219 3.909 0.310 RESID 122 (L): CA 54.494 54.494 56.534 -2.040 RESID 122 (L): CB 41.990 41.990 42.295 -0.305 RESID 122 (L): H 8.158 8.158 8.780 -0.622 RESID 123 (H): N 121.608 121.608 113.577 8.031 RESID 123 (H): HA 4.776 4.776 4.826 -0.050 RESID 123 (H): CA 53.651 53.651 53.639 0.012 RESID 123 (H): CB 30.145 30.145 31.514 -1.369 RESID 123 (H): H 8.172 8.172 7.872 0.300 RESID 124 (P): HA 4.085 4.085 4.496 -0.411 RESID 124 (P): CA 62.119 62.119 62.616 -0.497 RESID 124 (P): CB 33.900 33.900 33.083 0.817 RESID 125 (V): N 120.758 120.758 118.188 2.570 RESID 125 (V): HA 4.085 4.085 3.842 0.243 RESID 125 (V): CA 61.791 61.791 64.457 -2.666 RESID 125 (V): CB 32.635 32.635 31.695 0.940 RESID 125 (V): H 8.361 8.361 8.210 0.151 RESID 126 (S): N 119.450 119.450 116.133 3.317 RESID 126 (S): HA 4.417 4.417 4.580 -0.163 RESID 126 (S): CA 57.522 57.522 58.684 -1.162 RESID 126 (S): CB 63.634 63.634 63.602 0.032 RESID 126 (S): H 8.323 8.323 7.977 0.346 N HA C CA CB H RESID 3 (M): 0.993 -0.023 ----- -0.119 1.220 0.505 RESID 4 (G): -1.511 ----- ----- -0.921 ----- -0.031 RESID 5 (S): ----- -0.073 ----- -0.413 0.097 ----- RESID 6 (G): ----- ----- ----- -1.960 ----- ----- RESID 7 (D): 2.286 -0.134 ----- -0.631 0.840 -0.168 RESID 8 (T): -0.820 -0.211 ----- -1.366 -0.380 0.117 RESID 9 (Q): -1.211 -0.081 ----- -0.828 -0.655 -1.081 RESID 10 (L): 0.440 -0.264 ----- -0.200 0.155 -1.437 RESID 11 (F): -3.070 -0.201 ----- -1.597 -0.141 -1.411 RESID 12 (N): -0.898 -0.192 ----- -1.541 -0.982 -0.079 RESID 13 (R): -0.808 -0.076 ----- -0.827 1.509 -0.541 RESID 14 (A): 0.325 -0.034 ----- -0.005 0.800 -0.467 RESID 15 (V): -0.760 -0.378 ----- 0.320 -0.113 0.110 RESID 16 (S): -2.215 0.033 ----- -0.740 -0.193 -0.720 RESID 17 (M): -2.869 -0.200 ----- -0.459 0.581 -0.338 RESID 18 (V): 2.278 -0.378 ----- 0.193 0.374 -0.708 RESID 19 (E): -5.949 -0.366 ----- -1.335 -0.047 0.084 RESID 20 (K): -0.262 -0.123 ----- 0.996 0.534 -0.549 RESID 21 (N): -0.168 0.032 ----- 0.545 0.634 -0.522 RESID 22 (K): 0.727 -0.193 ----- -0.327 0.725 0.095 RESID 23 (D): 0.490 -0.114 ----- -0.284 -1.205 -0.029 RESID 24 (I): 1.263 0.019 ----- -1.939 -2.188 0.775 RESID 25 (R): -1.925 -0.024 ----- 0.137 0.391 -0.519 RESID 26 (S): -3.735 0.197 ----- -0.554 -0.807 -0.217 RESID 27 (L): 2.196 -0.014 ----- 0.019 0.437 0.469 RESID 28 (L): 1.780 -0.433 ----- 0.052 1.098 -0.320 RESID 29 (Q): 1.230 -0.071 ----- -0.737 -0.078 -0.169 RESID 30 (C): -3.917 0.021 ----- 1.526 1.634 -0.863 RESID 31 (D): 1.344 -0.129 ----- -0.881 -2.711 1.277 RESID 32 (D): -0.973 0.429 ----- -1.692 -1.141 -0.792 RESID 33 (G): -2.210 ----- ----- -0.485 ----- -0.875 RESID 34 (I): ----- -0.053 ----- 0.639 -0.383 ----- RESID 35 (T): -2.834 0.098 ----- -0.541 0.840 -0.304 RESID 36 (G): -1.495 ----- ----- -0.908 ----- -0.656 RESID 37 (K): -3.708 -0.239 ----- -0.892 -0.848 -0.102 RESID 38 (E): 1.782 -0.542 ----- 1.694 -1.811 -0.133 RESID 39 (R): 7.121 -0.292 ----- 0.665 -1.526 0.433 RESID 40 (L): 3.139 -0.253 ----- -1.026 -0.635 0.198 RESID 41 (K): -1.795 -0.089 ----- 0.394 -1.590 -0.440 RESID 42 (A): -1.479 0.251 ----- -0.623 0.728 -0.032 RESID 43 (Y): -3.265 -0.095 ----- 0.269 -1.207 -0.934 RESID 44 (G): -1.279 ----- ----- -0.551 ----- -0.019 RESID 45 (E): -6.052 0.019 ----- -1.364 1.353 -0.140 RESID 46 (L): -3.151 0.330 ----- -2.929 -0.026 0.483 RESID 47 (I): 7.752 0.277 ----- -1.008 1.671 -0.919 RESID 48 (T): 2.592 0.292 ----- -3.365 0.985 0.327 RESID 49 (N): 1.584 -0.231 ----- -1.092 -1.796 0.053 RESID 50 (D): -1.023 -0.164 ----- -2.990 0.338 -0.420 RESID 51 (K): 1.393 -0.211 ----- -1.424 -1.607 -0.010 RESID 52 (W): 1.885 -0.347 ----- -2.142 -1.325 0.081 RESID 53 (T): 0.896 0.187 ----- -4.041 0.593 -0.624 RESID 54 (R): 4.180 -0.056 ----- -0.635 1.999 -0.047 RESID 55 (N): -0.201 0.084 ----- 0.120 1.328 -0.581 RESID 56 (R): 1.147 0.429 ----- -2.434 0.979 0.773 RESID 57 (P): ----- -0.059 ----- -0.375 -0.416 ----- RESID 58 (I): 2.864 0.203 ----- -1.845 1.265 0.001 RESID 59 (V): 5.137 -0.284 ----- 0.363 -0.409 0.233 RESID 60 (S): 4.107 -0.350 ----- -0.154 -1.149 0.216 RESID 61 (T): 4.356 0.189 ----- -0.480 0.523 0.671 RESID 62 (K): 2.466 0.931 ----- -0.167 2.656 0.261 RESID 63 (K): -3.290 0.029 ----- -0.622 2.650 0.039 RESID 64 (L): -3.753 -0.065 ----- -0.069 -0.537 -0.055 RESID 65 (D): -3.456 -0.416 ----- -0.600 -2.383 -0.002 RESID 66 (K): -2.107 0.119 ----- -0.869 -0.322 -0.370 RESID 67 (E): -1.383 0.157 ----- -1.203 -0.144 0.066 RESID 68 (G): 1.761 ----- ----- -0.231 ----- -0.684 RESID 69 (R): 2.708 -0.459 ----- 1.037 -0.152 0.969 RESID 70 (T): -1.001 -0.248 ----- 1.123 -0.556 0.266 RESID 71 (H): -0.383 0.272 ----- -2.054 0.317 -0.306 RESID 72 (H): -6.502 -0.313 ----- -0.253 3.661 -0.455 RESID 73 (Y): -4.587 0.506 ----- -2.050 0.447 -0.463 RESID 74 (M): -2.346 -0.580 ----- 0.597 1.690 -0.543 RESID 75 (R): -0.983 0.251 ----- -1.194 2.085 -0.156 RESID 76 (F): -2.811 -0.458 ----- -0.552 -2.545 -0.517 RESID 77 (H): -1.761 0.252 ----- -0.802 -1.802 -0.164 RESID 78 (V): -4.881 0.025 ----- 0.258 -1.087 -1.454 RESID 79 (E): 2.014 0.562 ----- -0.718 1.732 -0.114 RESID 80 (S): 1.523 0.278 ----- -2.844 3.164 0.273 RESID 81 (K): 0.074 -0.189 ----- 0.972 -0.769 1.588 RESID 82 (K): -0.563 -0.081 ----- -0.043 1.764 0.056 RESID 83 (K): -0.736 -0.007 ----- -0.646 3.089 -0.595 RESID 84 (I): -2.020 -0.086 ----- -0.099 0.539 -0.624 RESID 85 (A): -1.799 -0.108 ----- -0.282 0.943 -0.102 RESID 86 (L): 1.225 0.562 ----- 0.105 -0.401 -0.404 RESID 87 (V): 0.896 -0.252 ----- -0.413 -1.381 -0.037 RESID 88 (H): -3.248 -0.204 ----- 0.516 0.803 -0.693 RESID 89 (L): -6.162 -0.086 ----- -0.754 0.069 -0.558 RESID 90 (E): -4.388 -0.290 ----- -1.157 -0.092 -0.808 RESID 91 (A): 0.415 -0.117 ----- -0.603 0.119 0.262 RESID 92 (K): 1.070 -0.425 ----- 0.516 0.597 0.277 RESID 93 (E): 1.930 -0.164 ----- 0.238 -0.507 -0.635 RESID 94 (S): -0.568 0.299 ----- -5.180 0.085 -0.071 RESID 95 (K): ----- -0.499 ----- -1.448 -0.851 ----- RESID 96 (Q): 2.322 -0.347 ----- 1.678 -0.147 0.242 RESID 97 (N): -1.896 -0.135 ----- 1.037 -1.638 -0.176 RESID 98 (Y): -0.003 0.194 ----- -3.182 -0.403 -0.634 RESID 99 (Q): 3.486 -0.192 ----- 0.651 -2.080 0.023 RESID 100 (P): ----- 0.028 ----- 0.682 0.083 ----- RESID 101 (D): 0.443 0.141 ----- 0.324 0.615 -0.529 RESID 102 (F): -2.026 0.239 ----- -1.566 1.073 0.499 RESID 103 (I): -6.760 0.727 ----- -3.579 0.811 0.753 RESID 104 (N): 2.076 -0.433 ----- 0.038 -1.311 -0.928 RESID 105 (M): 4.503 -0.063 ----- 0.903 -0.789 0.725 RESID 106 (Y): 5.213 0.078 ----- -0.672 -0.696 -0.126 RESID 107 (V): -2.951 0.233 ----- -0.868 0.460 -0.256 RESID 108 (D): 1.835 0.254 ----- 0.596 -0.127 0.127 RESID 109 (V): 3.363 -0.036 ----- 0.008 -1.149 1.037 RESID 110 (P): ----- -0.140 ----- 0.116 -0.661 ----- RESID 111 (G): 0.307 ----- ----- -0.655 ----- 0.201 RESID 112 (E): -3.103 0.226 ----- -2.232 -0.088 0.491 RESID 113 (K): -0.138 -0.130 ----- -0.475 -0.677 0.473 RESID 114 (R): 2.748 -0.110 ----- 0.844 0.126 0.081 RESID 115 (Y): 1.589 -0.173 ----- -0.314 -1.616 -0.075 RESID 116 (Y): -1.084 -0.186 ----- 0.383 0.863 0.145 RESID 117 (L): 0.548 0.304 ----- 0.665 0.246 -0.067 RESID 118 (I): -0.120 -0.099 ----- -0.091 1.034 -0.396 RESID 119 (K): -1.221 0.086 ----- 0.405 1.548 -0.051 RESID 120 (P): ----- -0.149 ----- 0.091 -0.433 ----- RESID 121 (K): -0.523 -0.008 ----- -0.548 3.628 -0.209 RESID 122 (L): 2.863 0.310 ----- -2.040 -0.305 -0.622 RESID 123 (H): 8.031 -0.050 ----- 0.012 -1.369 0.300 RESID 124 (P): ----- -0.411 ----- -0.497 0.817 ----- RESID 125 (V): 2.570 0.243 ----- -2.666 0.940 0.151 RESID 126 (S): 3.317 -0.163 ----- -1.162 0.032 0.346 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 116 Average Difference: 0.117 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 132 Average Difference: -0.004 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 125 Average Difference: 0.601 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 118 Average Difference: -0.094 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 116 Average Difference: 0.125 +/- 0.528 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 122.837 -0.022 RESID 2 (A): HA 4.293 4.293 4.662 -0.369 RESID 2 (A): CA 52.085 52.085 52.046 0.039 RESID 2 (A): CB 19.067 19.067 17.834 1.233 RESID 2 (A): H 8.102 8.102 8.444 -0.342 RESID 3 (M): N 119.897 119.897 123.401 -3.504 RESID 3 (M): HA 4.401 4.401 4.034 0.367 RESID 3 (M): CA 55.339 55.339 58.224 -2.885 RESID 3 (M): CB 32.938 32.938 32.574 0.364 RESID 3 (M): H 8.501 8.501 8.180 0.322 RESID 4 (G): N 110.174 110.174 102.294 7.880 RESID 4 (G): CA 44.706 44.706 44.427 0.279 RESID 4 (G): H 8.498 8.498 8.537 -0.039 RESID 5 (S): HA 4.368 4.368 4.354 0.014 RESID 5 (S): CA 58.467 58.467 59.182 -0.715 RESID 5 (S): CB 63.530 63.530 62.515 1.015 RESID 6 (G): CA 45.983 45.983 47.813 -1.830 RESID 7 (D): N 122.649 122.649 121.026 1.623 RESID 7 (D): HA 4.375 4.375 4.460 -0.085 RESID 7 (D): CA 56.523 56.523 57.117 -0.595 RESID 7 (D): CB 40.235 40.235 39.483 0.752 RESID 7 (D): H 8.457 8.457 8.351 0.106 RESID 8 (T): N 116.751 116.751 117.239 -0.488 RESID 8 (T): HA 3.853 3.853 4.046 -0.193 RESID 8 (T): CA 66.104 66.104 67.166 -1.062 RESID 8 (T): CB 68.047 68.047 68.495 -0.448 RESID 8 (T): H 8.128 8.128 7.927 0.201 RESID 9 (Q): N 120.186 120.186 121.602 -1.416 RESID 9 (Q): HA 4.038 4.038 4.155 -0.117 RESID 9 (Q): CA 58.699 58.699 59.400 -0.701 RESID 9 (Q): CB 28.100 28.100 28.623 -0.523 RESID 9 (Q): H 7.831 7.831 8.918 -1.087 RESID 10 (L): N 120.735 120.735 120.494 0.241 RESID 10 (L): HA 3.917 3.917 4.221 -0.304 RESID 10 (L): CA 58.126 58.126 58.265 -0.139 RESID 10 (L): CB 41.935 41.935 41.748 0.188 RESID 10 (L): H 7.670 7.670 8.978 -1.308 RESID 11 (F): N 117.802 117.802 120.612 -2.810 RESID 11 (F): HA 3.821 3.821 3.851 -0.030 RESID 11 (F): CA 60.224 60.224 61.959 -1.735 RESID 11 (F): CB 38.798 38.798 38.788 0.009 RESID 11 (F): H 7.939 7.939 9.218 -1.279 RESID 12 (N): N 117.152 117.152 118.366 -1.214 RESID 12 (N): HA 3.868 3.868 4.003 -0.135 RESID 12 (N): CA 55.410 55.410 56.826 -1.416 RESID 12 (N): CB 37.188 37.188 38.138 -0.950 RESID 12 (N): H 8.562 8.562 8.971 -0.409 RESID 13 (R): N 119.825 119.825 121.378 -1.553 RESID 13 (R): HA 3.914 3.914 3.959 -0.045 RESID 13 (R): CA 58.623 58.623 59.569 -0.946 RESID 13 (R): CB 31.719 31.719 30.162 1.558 RESID 13 (R): H 8.006 8.006 8.635 -0.629 RESID 14 (A): N 122.749 122.749 122.454 0.295 RESID 14 (A): HA 3.938 3.938 3.906 0.032 RESID 14 (A): CA 54.976 54.976 55.061 -0.085 RESID 14 (A): CB 19.446 19.446 18.601 0.845 RESID 14 (A): H 8.163 8.163 8.578 -0.415 RESID 15 (V): N 118.460 118.460 118.733 -0.273 RESID 15 (V): HA 3.219 3.219 3.564 -0.345 RESID 15 (V): CA 66.611 66.611 66.364 0.247 RESID 15 (V): CB 30.889 30.889 31.367 -0.478 RESID 15 (V): H 8.718 8.718 8.476 0.242 RESID 16 (S): N 113.102 113.102 116.178 -3.076 RESID 16 (S): HA 4.144 4.144 4.067 0.077 RESID 16 (S): CA 60.888 60.888 62.241 -1.353 RESID 16 (S): CB 62.503 62.503 62.992 -0.489 RESID 16 (S): H 7.243 7.243 8.559 -1.316 RESID 17 (M): N 117.447 117.447 119.955 -2.508 RESID 17 (M): HA 3.875 3.875 4.057 -0.182 RESID 17 (M): CA 58.575 58.575 59.039 -0.464 RESID 17 (M): CB 33.489 33.489 32.791 0.698 RESID 17 (M): H 7.232 7.232 7.969 -0.737 RESID 18 (V): N 117.842 117.842 114.604 3.238 RESID 18 (V): HA 3.357 3.357 3.774 -0.417 RESID 18 (V): CA 66.065 66.065 65.444 0.621 RESID 18 (V): CB 31.686 31.686 31.509 0.177 RESID 18 (V): H 7.678 7.678 8.027 -0.349 RESID 19 (E): N 113.150 113.150 119.776 -6.626 RESID 19 (E): HA 3.618 3.618 3.968 -0.350 RESID 19 (E): CA 58.198 58.198 59.570 -1.372 RESID 19 (E): CB 29.786 29.786 29.709 0.077 RESID 19 (E): H 8.378 8.378 8.542 -0.164 RESID 20 (K): N 114.076 114.076 114.186 -0.110 RESID 20 (K): HA 4.243 4.243 4.289 -0.046 RESID 20 (K): CA 55.725 55.725 55.208 0.517 RESID 20 (K): CB 33.032 33.032 32.326 0.706 RESID 20 (K): H 7.072 7.072 7.477 -0.405 RESID 21 (N): N 121.025 121.025 120.881 0.144 RESID 21 (N): HA 4.555 4.555 4.492 0.063 RESID 21 (N): CA 53.766 53.766 53.189 0.577 RESID 21 (N): CB 39.835 39.835 38.919 0.916 RESID 21 (N): H 7.230 7.230 7.287 -0.057 RESID 22 (K): N 128.112 128.112 127.463 0.649 RESID 22 (K): HA 3.698 3.698 3.887 -0.189 RESID 22 (K): CA 59.519 59.519 59.898 -0.379 RESID 22 (K): CB 32.140 32.140 31.393 0.747 RESID 22 (K): H 8.846 8.846 8.750 0.096 RESID 23 (D): N 120.250 120.250 120.545 -0.295 RESID 23 (D): HA 4.297 4.297 4.427 -0.130 RESID 23 (D): CA 56.787 56.787 57.133 -0.346 RESID 23 (D): CB 39.444 39.444 40.514 -1.070 RESID 23 (D): H 7.731 7.731 8.088 -0.357 RESID 24 (I): N 121.988 121.988 120.922 1.066 RESID 24 (I): HA 3.219 3.219 3.276 -0.057 RESID 24 (I): CA 63.375 63.375 65.573 -2.198 RESID 24 (I): CB 35.424 35.424 37.595 -2.171 RESID 24 (I): H 8.431 8.431 8.589 -0.158 RESID 25 (R): N 118.181 118.181 120.371 -2.190 RESID 25 (R): HA 3.810 3.810 3.841 -0.031 RESID 25 (R): CA 60.546 60.546 60.522 0.024 RESID 25 (R): CB 30.205 30.205 29.919 0.286 RESID 25 (R): H 8.206 8.206 8.882 -0.676 RESID 26 (S): N 112.549 112.549 116.113 -3.564 RESID 26 (S): HA 4.373 4.373 4.189 0.184 RESID 26 (S): CA 61.040 61.040 62.281 -1.241 RESID 26 (S): CB 62.096 62.096 62.918 -0.822 RESID 26 (S): H 7.518 7.518 8.400 -0.882 RESID 27 (L): N 125.275 125.275 122.569 2.706 RESID 27 (L): HA 4.013 4.013 4.041 -0.028 RESID 27 (L): CA 57.652 57.652 57.449 0.203 RESID 27 (L): CB 42.548 42.548 42.030 0.518 RESID 27 (L): H 8.050 8.050 8.006 0.044 RESID 28 (L): N 114.725 114.725 113.506 1.219 RESID 28 (L): HA 3.863 3.863 4.257 -0.394 RESID 28 (L): CA 54.299 54.299 54.715 -0.416 RESID 28 (L): CB 42.874 42.874 41.874 1.000 RESID 28 (L): H 8.010 8.010 8.391 -0.381 RESID 29 (Q): N 116.444 116.444 114.604 1.840 RESID 29 (Q): HA 3.854 3.854 3.974 -0.120 RESID 29 (Q): CA 55.652 55.652 56.802 -1.150 RESID 29 (Q): CB 25.300 25.300 25.506 -0.206 RESID 29 (Q): H 7.972 7.972 7.898 0.074 RESID 30 (C): N 116.363 116.363 118.478 -2.115 RESID 30 (C): HA 4.133 4.133 4.191 -0.058 RESID 30 (C): CA 61.559 61.559 59.854 1.705 RESID 30 (C): CB 27.701 27.701 25.604 2.097 RESID 30 (C): H 7.847 7.847 8.854 -1.007 RESID 31 (D): N 125.091 125.091 122.808 2.283 RESID 31 (D): HA 4.598 4.598 4.568 0.030 RESID 31 (D): CA 52.428 52.428 56.165 -3.737 RESID 31 (D): CB 39.156 39.156 41.432 -2.276 RESID 31 (D): H 9.918 9.918 8.661 1.257 RESID 32 (D): N 124.593 124.593 116.626 7.967 RESID 32 (D): HA 5.131 5.131 4.365 0.766 RESID 32 (D): CA 52.190 52.190 55.939 -3.749 RESID 32 (D): CB 41.542 41.542 40.944 0.598 RESID 32 (D): H 7.532 7.532 7.818 -0.286 RESID 33 (G): N 109.888 109.888 108.241 1.647 RESID 33 (G): CA 44.840 44.840 46.766 -1.926 RESID 33 (G): H 7.912 7.912 8.700 -0.788 RESID 34 (I): HA 3.978 3.978 4.125 -0.147 RESID 34 (I): CA 63.210 63.210 63.472 -0.262 RESID 34 (I): CB 38.027 38.027 38.347 -0.320 RESID 35 (T): N 109.823 109.823 113.221 -3.398 RESID 35 (T): HA 4.291 4.291 4.469 -0.178 RESID 35 (T): CA 61.511 61.511 60.557 0.954 RESID 35 (T): CB 68.374 68.374 67.720 0.654 RESID 35 (T): H 7.995 7.995 7.666 0.329 RESID 36 (G): N 109.916 109.916 110.577 -0.661 RESID 36 (G): CA 44.282 44.282 45.298 -1.016 RESID 36 (G): H 7.564 7.564 7.503 0.062 RESID 37 (K): N 119.833 119.833 123.391 -3.558 RESID 37 (K): HA 4.442 4.442 4.966 -0.524 RESID 37 (K): CA 54.520 54.520 55.446 -0.926 RESID 37 (K): CB 33.208 33.208 34.093 -0.885 RESID 37 (K): H 8.236 8.236 8.214 0.022 RESID 38 (E): N 125.697 125.697 124.491 1.206 RESID 38 (E): HA 3.907 3.907 4.482 -0.575 RESID 38 (E): CA 56.731 56.731 55.096 1.635 RESID 38 (E): CB 29.779 29.779 31.817 -2.038 RESID 38 (E): H 8.175 8.175 8.183 -0.008 RESID 39 (R): N 128.738 128.738 121.572 7.166 RESID 39 (R): HA 4.260 4.260 4.537 -0.277 RESID 39 (R): CA 55.343 55.343 55.156 0.187 RESID 39 (R): CB 29.529 29.529 29.976 -0.447 RESID 39 (R): H 8.920 8.920 8.615 0.305 RESID 40 (L): N 127.659 127.659 125.709 1.950 RESID 40 (L): HA 4.488 4.488 5.074 -0.586 RESID 40 (L): CA 53.848 53.848 54.447 -0.599 RESID 40 (L): CB 42.333 42.333 43.379 -1.046 RESID 40 (L): H 8.670 8.670 8.523 0.147 RESID 41 (K): N 121.136 121.136 122.506 -1.370 RESID 41 (K): HA 4.647 4.647 4.753 -0.106 RESID 41 (K): CA 55.062 55.062 54.530 0.532 RESID 41 (K): CB 35.064 35.064 37.248 -2.183 RESID 41 (K): H 8.273 8.273 8.998 -0.725 RESID 42 (A): N 123.758 123.758 124.433 -0.675 RESID 42 (A): HA 5.605 5.605 5.277 0.328 RESID 42 (A): CA 50.529 50.529 51.140 -0.611 RESID 42 (A): CB 22.577 22.577 22.056 0.521 RESID 42 (A): H 8.488 8.488 8.495 -0.007 RESID 43 (Y): N 116.716 116.716 119.741 -3.025 RESID 43 (Y): HA 4.758 4.758 4.807 -0.049 RESID 43 (Y): CA 55.975 55.975 56.276 -0.301 RESID 43 (Y): CB 38.409 38.409 39.275 -0.866 RESID 43 (Y): H 8.123 8.123 9.102 -0.979 RESID 44 (G): N 106.591 106.591 107.007 -0.416 RESID 44 (G): CA 45.172 45.172 44.707 0.465 RESID 44 (G): H 8.663 8.663 8.646 0.017 RESID 45 (E): N 118.850 118.850 119.097 -0.247 RESID 45 (E): HA 4.310 4.310 3.831 0.479 RESID 45 (E): CA 56.286 56.286 56.820 -0.534 RESID 45 (E): CB 31.304 31.304 29.896 1.408 RESID 45 (E): H 8.287 8.287 8.206 0.081 RESID 46 (L): N 124.692 124.692 126.139 -1.447 RESID 46 (L): HA 4.361 4.361 4.275 0.086 RESID 46 (L): CA 54.967 54.967 57.916 -2.949 RESID 46 (L): CB 41.980 41.980 42.309 -0.329 RESID 46 (L): H 9.010 9.010 7.406 1.604 RESID 47 (I): N 123.302 123.302 112.717 10.585 RESID 47 (I): HA 4.272 4.272 4.020 0.252 RESID 47 (I): CA 60.399 60.399 62.558 -2.159 RESID 47 (I): CB 38.676 38.676 37.750 0.926 RESID 47 (I): H 8.407 8.407 7.616 0.791 RESID 48 (T): N 117.749 117.749 116.856 0.893 RESID 48 (T): HA 4.330 4.330 4.123 0.207 RESID 48 (T): CA 61.234 61.234 65.880 -4.646 RESID 48 (T): CB 69.327 69.327 68.624 0.703 RESID 48 (T): H 8.183 8.183 7.857 0.326 RESID 49 (N): N 120.102 120.102 117.472 2.630 RESID 49 (N): HA 4.585 4.585 4.464 0.121 RESID 49 (N): CA 53.193 53.193 53.330 -0.137 RESID 49 (N): CB 38.261 38.261 37.713 0.548 RESID 49 (N): H 8.418 8.418 8.177 0.241 RESID 50 (D): N 119.783 119.783 121.562 -1.779 RESID 50 (D): HA 4.454 4.454 4.385 0.070 RESID 50 (D): CA 53.950 53.950 56.874 -2.924 RESID 50 (D): CB 41.231 41.231 41.307 -0.076 RESID 50 (D): H 8.096 8.096 7.594 0.502 RESID 51 (K): N 120.547 120.547 117.980 2.567 RESID 51 (K): HA 4.017 4.017 4.449 -0.432 RESID 51 (K): CA 56.633 56.633 57.323 -0.690 RESID 51 (K): CB 32.052 32.052 33.895 -1.843 RESID 51 (K): H 8.173 8.173 7.657 0.516 RESID 52 (W): N 120.062 120.062 120.850 -0.788 RESID 52 (W): HA 4.617 4.617 4.933 -0.316 RESID 52 (W): CA 57.045 57.045 57.145 -0.100 RESID 52 (W): CB 29.251 29.251 30.873 -1.623 RESID 52 (W): H 8.094 8.094 8.254 -0.160 RESID 53 (T): N 115.770 115.770 109.887 5.883 RESID 53 (T): HA 4.262 4.262 4.309 -0.047 RESID 53 (T): CA 61.625 61.625 62.291 -0.666 RESID 53 (T): CB 69.153 69.153 68.279 0.874 RESID 53 (T): H 7.789 7.789 7.835 -0.046 RESID 54 (R): N 122.136 122.136 120.899 1.237 RESID 54 (R): HA 4.133 4.133 3.999 0.134 RESID 54 (R): CA 56.038 56.038 57.004 -0.966 RESID 54 (R): CB 30.441 30.441 28.825 1.616 RESID 54 (R): H 8.191 8.191 8.238 -0.047 RESID 55 (N): N 117.842 117.842 117.303 0.539 RESID 55 (N): HA 4.713 4.713 4.392 0.321 RESID 55 (N): CA 52.873 52.873 55.612 -2.739 RESID 55 (N): CB 38.769 38.769 38.682 0.087 RESID 55 (N): H 8.205 8.205 8.253 -0.048 RESID 56 (R): N 121.615 121.615 118.417 3.198 RESID 56 (R): HA 4.542 4.542 4.775 -0.233 RESID 56 (R): CA 53.765 53.765 53.309 0.456 RESID 56 (R): CB 30.009 30.009 30.997 -0.988 RESID 56 (R): H 8.246 8.246 8.289 -0.043 RESID 57 (P): HA 4.273 4.273 4.710 -0.437 RESID 57 (P): CA 62.424 62.424 61.109 1.315 RESID 57 (P): CB 31.987 31.987 32.967 -0.980 RESID 58 (I): N 122.700 122.700 120.302 2.398 RESID 58 (I): HA 4.089 4.089 3.977 0.112 RESID 58 (I): CA 60.655 60.655 62.410 -1.755 RESID 58 (I): CB 37.111 37.111 35.795 1.316 RESID 58 (I): H 8.098 8.098 8.197 -0.099 RESID 59 (V): N 124.097 124.097 118.903 5.194 RESID 59 (V): HA 4.549 4.549 4.602 -0.053 RESID 59 (V): CA 59.613 59.613 58.535 1.078 RESID 59 (V): CB 34.980 34.980 35.303 -0.323 RESID 59 (V): H 8.167 8.167 8.312 -0.145 RESID 60 (S): N 119.752 119.752 116.197 3.555 RESID 60 (S): HA 5.136 5.136 5.183 -0.047 RESID 60 (S): CA 56.467 56.467 56.437 0.030 RESID 60 (S): CB 64.890 64.890 64.117 0.773 RESID 60 (S): H 8.592 8.592 8.559 0.033 RESID 61 (T): N 117.559 117.559 118.224 -0.665 RESID 61 (T): HA 4.576 4.576 4.257 0.319 RESID 61 (T): CA 61.348 61.348 61.772 -0.424 RESID 61 (T): CB 70.276 70.276 68.551 1.725 RESID 61 (T): H 9.214 9.214 9.110 0.104 RESID 62 (K): N 123.743 123.743 127.562 -3.819 RESID 62 (K): HA 5.507 5.507 4.485 1.022 RESID 62 (K): CA 54.843 54.843 57.068 -2.225 RESID 62 (K): CB 35.211 35.211 32.305 2.906 RESID 62 (K): H 8.687 8.687 8.112 0.575 RESID 63 (K): N 121.218 121.218 124.269 -3.051 RESID 63 (K): HA 4.595 4.595 4.584 0.011 RESID 63 (K): CA 54.760 54.760 54.791 -0.031 RESID 63 (K): CB 36.712 36.712 35.917 0.795 RESID 63 (K): H 8.797 8.797 9.091 -0.293 RESID 64 (L): N 124.605 124.605 125.490 -0.885 RESID 64 (L): HA 4.920 4.920 4.476 0.444 RESID 64 (L): CA 53.797 53.797 54.046 -0.249 RESID 64 (L): CB 43.553 43.553 41.182 2.371 RESID 64 (L): H 8.604 8.604 8.685 -0.081 RESID 65 (D): N 122.577 122.577 126.402 -3.825 RESID 65 (D): HA 4.664 4.664 4.859 -0.195 RESID 65 (D): CA 51.824 51.824 54.378 -2.554 RESID 65 (D): CB 41.277 41.277 43.138 -1.861 RESID 65 (D): H 8.455 8.455 7.927 0.528 RESID 66 (K): N 117.718 117.718 122.064 -4.346 RESID 66 (K): HA 4.052 4.052 3.927 0.125 RESID 66 (K): CA 58.116 58.116 59.175 -1.059 RESID 66 (K): CB 31.677 31.677 31.563 0.114 RESID 66 (K): H 8.339 8.339 8.748 -0.409 RESID 67 (E): N 118.253 118.253 117.356 0.897 RESID 67 (E): HA 4.323 4.323 4.187 0.136 RESID 67 (E): CA 56.018 56.018 56.636 -0.618 RESID 67 (E): CB 29.587 29.587 28.994 0.593 RESID 67 (E): H 8.096 8.096 8.184 -0.088 RESID 68 (G): N 107.960 107.960 107.246 0.714 RESID 68 (G): CA 45.213 45.213 45.529 -0.316 RESID 68 (G): H 8.168 8.168 8.818 -0.650 RESID 69 (R): N 121.436 121.436 119.607 1.829 RESID 69 (R): HA 4.482 4.482 4.836 -0.354 RESID 69 (R): CA 54.229 54.229 53.349 0.880 RESID 69 (R): CB 30.399 30.399 31.944 -1.545 RESID 69 (R): H 8.590 8.590 7.487 1.103 RESID 70 (T): N 120.709 120.709 120.469 0.240 RESID 70 (T): HA 4.298 4.298 4.593 -0.295 RESID 70 (T): CA 64.365 64.365 63.832 0.533 RESID 70 (T): CB 68.832 68.832 69.176 -0.344 RESID 70 (T): H 8.822 8.822 8.580 0.242 RESID 71 (H): N 127.496 127.496 127.307 0.189 RESID 71 (H): HA 5.138 5.138 4.949 0.189 RESID 71 (H): CA 53.948 53.948 55.208 -1.260 RESID 71 (H): CB 31.791 31.791 31.763 0.028 RESID 71 (H): H 9.384 9.384 9.759 -0.375 RESID 72 (H): N 121.684 121.684 127.329 -5.645 RESID 72 (H): HA 5.094 5.094 4.817 0.277 RESID 72 (H): CA 54.390 54.390 54.870 -0.480 RESID 72 (H): CB 33.961 33.961 30.500 3.461 RESID 72 (H): H 9.076 9.076 9.527 -0.451 RESID 73 (Y): N 121.287 121.287 125.867 -4.580 RESID 73 (Y): HA 5.305 5.305 4.935 0.370 RESID 73 (Y): CA 56.017 56.017 58.071 -2.054 RESID 73 (Y): CB 39.479 39.479 39.780 -0.301 RESID 73 (Y): H 9.305 9.305 8.372 0.933 RESID 74 (M): N 124.078 124.078 123.986 0.092 RESID 74 (M): HA 4.867 4.867 5.300 -0.433 RESID 74 (M): CA 54.701 54.701 55.333 -0.632 RESID 74 (M): CB 38.007 38.007 36.988 1.019 RESID 74 (M): H 8.761 8.761 9.566 -0.805 RESID 75 (R): N 123.962 123.962 123.827 0.135 RESID 75 (R): HA 5.471 5.471 5.599 -0.128 RESID 75 (R): CA 53.340 53.340 54.595 -1.255 RESID 75 (R): CB 34.441 34.441 33.832 0.609 RESID 75 (R): H 8.427 8.427 8.724 -0.297 RESID 76 (F): N 114.935 114.935 116.187 -1.252 RESID 76 (F): HA 4.621 4.621 5.088 -0.467 RESID 76 (F): CA 55.856 55.856 56.459 -0.603 RESID 76 (F): CB 39.167 39.167 41.362 -2.195 RESID 76 (F): H 8.296 8.296 8.829 -0.533 RESID 77 (H): N 117.830 117.830 118.959 -1.129 RESID 77 (H): HA 5.451 5.451 5.502 -0.051 RESID 77 (H): CA 54.767 54.767 55.675 -0.908 RESID 77 (H): CB 31.102 31.102 32.285 -1.183 RESID 77 (H): H 9.190 9.190 9.382 -0.192 RESID 78 (V): N 114.372 114.372 118.400 -4.028 RESID 78 (V): HA 5.110 5.110 5.014 0.096 RESID 78 (V): CA 59.653 59.653 59.435 0.218 RESID 78 (V): CB 35.073 35.073 35.937 -0.864 RESID 78 (V): H 7.860 7.860 9.308 -1.448 RESID 79 (E): N 126.076 126.076 124.491 1.585 RESID 79 (E): HA 5.400 5.400 4.868 0.532 RESID 79 (E): CA 54.316 54.316 55.116 -0.800 RESID 79 (E): CB 34.060 34.060 31.748 2.312 RESID 79 (E): H 9.213 9.213 9.434 -0.221 RESID 80 (S): N 124.627 124.627 122.559 2.068 RESID 80 (S): HA 4.892 4.892 4.867 0.025 RESID 80 (S): CA 54.930 54.930 57.757 -2.827 RESID 80 (S): CB 67.503 67.503 64.365 3.138 RESID 80 (S): H 9.464 9.464 9.187 0.277 RESID 81 (K): N 119.240 119.240 118.543 0.697 RESID 81 (K): HA 4.000 4.000 4.160 -0.160 RESID 81 (K): CA 59.099 59.099 58.185 0.914 RESID 81 (K): CB 31.721 31.721 32.545 -0.824 RESID 81 (K): H 10.052 10.052 8.517 1.535 RESID 82 (K): N 114.688 114.688 114.809 -0.121 RESID 82 (K): HA 4.365 4.365 4.445 -0.080 RESID 82 (K): CA 56.211 56.211 56.166 0.045 RESID 82 (K): CB 36.484 36.484 35.044 1.440 RESID 82 (K): H 7.782 7.782 7.779 0.003 RESID 83 (K): N 118.992 118.992 119.858 -0.866 RESID 83 (K): HA 4.749 4.749 4.742 0.007 RESID 83 (K): CA 53.590 53.590 54.231 -0.641 RESID 83 (K): CB 39.218 39.218 36.288 2.930 RESID 83 (K): H 7.962 7.962 8.587 -0.625 RESID 84 (I): N 118.513 118.513 120.824 -2.311 RESID 84 (I): HA 4.556 4.556 4.745 -0.189 RESID 84 (I): CA 60.643 60.643 60.750 -0.107 RESID 84 (I): CB 39.946 39.946 38.950 0.995 RESID 84 (I): H 7.927 7.927 8.548 -0.621 RESID 85 (A): N 127.327 127.327 129.531 -2.204 RESID 85 (A): HA 5.048 5.048 5.040 0.008 RESID 85 (A): CA 49.316 49.316 49.604 -0.288 RESID 85 (A): CB 24.205 24.205 23.104 1.101 RESID 85 (A): H 9.211 9.211 9.173 0.038 RESID 86 (L): N 122.978 122.978 122.741 0.237 RESID 86 (L): HA 4.554 4.554 4.778 -0.224 RESID 86 (L): CA 53.671 53.671 52.973 0.698 RESID 86 (L): CB 44.396 44.396 45.021 -0.625 RESID 86 (L): H 8.312 8.312 8.896 -0.584 RESID 87 (V): N 127.511 127.511 126.407 1.104 RESID 87 (V): HA 4.244 4.244 4.409 -0.165 RESID 87 (V): CA 60.226 60.226 60.417 -0.191 RESID 87 (V): CB 31.609 31.609 33.316 -1.707 RESID 87 (V): H 9.017 9.017 8.967 0.050 RESID 88 (H): N 124.227 124.227 127.084 -2.857 RESID 88 (H): HA 4.687 4.687 4.960 -0.273 RESID 88 (H): CA 54.314 54.314 52.882 1.432 RESID 88 (H): CB 33.245 33.245 32.191 1.054 RESID 88 (H): H 8.104 8.104 8.719 -0.615 RESID 89 (L): N 121.992 121.992 128.995 -7.003 RESID 89 (L): HA 5.050 5.050 5.225 -0.175 RESID 89 (L): CA 52.983 52.983 53.510 -0.527 RESID 89 (L): CB 46.355 46.355 46.550 -0.195 RESID 89 (L): H 8.600 8.600 9.664 -1.064 RESID 90 (E): N 121.551 121.551 124.956 -3.405 RESID 90 (E): HA 5.253 5.253 5.754 -0.501 RESID 90 (E): CA 53.422 53.422 54.437 -1.015 RESID 90 (E): CB 33.238 33.238 33.627 -0.389 RESID 90 (E): H 8.816 8.816 9.516 -0.700 RESID 91 (A): N 128.266 128.266 127.261 1.005 RESID 91 (A): HA 5.385 5.385 5.533 -0.148 RESID 91 (A): CA 49.164 49.164 49.817 -0.653 RESID 91 (A): CB 23.227 23.227 23.147 0.080 RESID 91 (A): H 9.287 9.287 9.147 0.140 RESID 92 (K): N 121.573 121.573 119.777 1.796 RESID 92 (K): HA 4.884 4.884 5.436 -0.552 RESID 92 (K): CA 54.365 54.365 53.772 0.593 RESID 92 (K): CB 36.427 36.427 36.023 0.404 RESID 92 (K): H 9.160 9.160 9.038 0.122 RESID 93 (E): N 127.022 127.022 124.594 2.428 RESID 93 (E): HA 4.145 4.145 4.244 -0.099 RESID 93 (E): CA 56.227 56.227 56.729 -0.502 RESID 93 (E): CB 30.986 30.986 30.910 0.076 RESID 93 (E): H 8.525 8.525 8.983 -0.458 RESID 94 (S): N 120.676 120.676 119.993 0.683 RESID 94 (S): HA 4.416 4.416 4.245 0.171 RESID 94 (S): CA 57.241 57.241 61.624 -4.383 RESID 94 (S): CB 63.634 63.634 63.685 -0.051 RESID 94 (S): H 8.877 8.877 8.757 0.120 RESID 95 (K): HA 4.212 4.212 4.499 -0.287 RESID 95 (K): CA 56.036 56.036 58.036 -2.000 RESID 95 (K): CB 33.113 33.113 33.892 -0.779 RESID 96 (Q): N 118.641 118.641 114.921 3.720 RESID 96 (Q): HA 4.140 4.140 4.627 -0.487 RESID 96 (Q): CA 56.338 56.338 54.384 1.954 RESID 96 (Q): CB 28.958 28.958 27.941 1.017 RESID 96 (Q): H 8.335 8.335 8.029 0.306 RESID 97 (N): N 116.545 116.545 119.315 -2.770 RESID 97 (N): HA 4.511 4.511 4.450 0.061 RESID 97 (N): CA 53.163 53.163 52.675 0.488 RESID 97 (N): CB 38.370 38.370 39.516 -1.146 RESID 97 (N): H 8.199 8.199 8.276 -0.077 RESID 98 (Y): N 119.134 119.134 120.355 -1.221 RESID 98 (Y): HA 4.482 4.482 4.223 0.259 RESID 98 (Y): CA 57.458 57.458 61.035 -3.577 RESID 98 (Y): CB 38.539 38.539 38.751 -0.212 RESID 98 (Y): H 7.918 7.918 8.599 -0.681 RESID 99 (Q): N 119.975 119.975 116.070 3.905 RESID 99 (Q): HA 4.440 4.440 4.580 -0.140 RESID 99 (Q): CA 53.092 53.092 52.305 0.787 RESID 99 (Q): CB 27.891 27.891 30.499 -2.608 RESID 99 (Q): H 7.992 7.992 8.130 -0.138 RESID 100 (P): HA 4.294 4.294 4.239 0.055 RESID 100 (P): CA 62.415 62.415 62.127 0.288 RESID 100 (P): CB 32.538 32.538 32.275 0.263 RESID 101 (D): N 120.964 120.964 120.861 0.103 RESID 101 (D): HA 4.654 4.654 4.343 0.310 RESID 101 (D): CA 52.845 52.845 54.066 -1.221 RESID 101 (D): CB 42.316 42.316 41.630 0.686 RESID 101 (D): H 8.225 8.225 8.791 -0.566 RESID 102 (F): N 122.913 122.913 124.801 -1.888 RESID 102 (F): HA 4.642 4.642 4.605 0.037 RESID 102 (F): CA 57.341 57.341 58.066 -0.725 RESID 102 (F): CB 38.576 38.576 37.852 0.724 RESID 102 (F): H 9.014 9.014 8.382 0.632 RESID 103 (I): N 117.131 117.131 123.345 -6.214 RESID 103 (I): HA 4.464 4.464 3.830 0.634 RESID 103 (I): CA 60.346 60.346 63.779 -3.433 RESID 103 (I): CB 39.243 39.243 38.714 0.529 RESID 103 (I): H 8.765 8.765 7.757 1.008 RESID 104 (N): N 117.264 117.264 115.386 1.878 RESID 104 (N): HA 4.913 4.913 4.960 -0.047 RESID 104 (N): CA 52.710 52.710 52.627 0.083 RESID 104 (N): CB 41.361 41.361 41.958 -0.597 RESID 104 (N): H 7.441 7.441 8.130 -0.689 RESID 105 (M): N 125.685 125.685 124.394 1.291 RESID 105 (M): HA 5.484 5.484 5.517 -0.033 RESID 105 (M): CA 56.071 56.071 54.620 1.451 RESID 105 (M): CB 34.514 34.514 35.310 -0.796 RESID 105 (M): H 9.244 9.244 8.186 1.058 RESID 106 (Y): N 125.856 125.856 120.597 5.259 RESID 106 (Y): HA 5.438 5.438 5.272 0.166 RESID 106 (Y): CA 54.552 54.552 55.340 -0.788 RESID 106 (Y): CB 40.104 40.104 40.938 -0.834 RESID 106 (Y): H 8.893 8.893 8.901 -0.008 RESID 107 (V): N 117.033 117.033 119.607 -2.574 RESID 107 (V): HA 4.957 4.957 4.632 0.325 RESID 107 (V): CA 60.008 60.008 60.875 -0.867 RESID 107 (V): CB 35.319 35.319 34.723 0.596 RESID 107 (V): H 9.041 9.041 9.342 -0.301 RESID 108 (D): N 129.995 129.995 128.249 1.746 RESID 108 (D): HA 5.240 5.240 4.986 0.254 RESID 108 (D): CA 52.975 52.975 52.068 0.907 RESID 108 (D): CB 42.245 42.245 42.213 0.032 RESID 108 (D): H 9.382 9.382 9.332 0.050 RESID 109 (V): N 129.641 129.641 126.960 2.681 RESID 109 (V): HA 4.464 4.464 4.403 0.061 RESID 109 (V): CA 58.694 58.694 59.094 -0.400 RESID 109 (V): CB 33.061 33.061 33.806 -0.745 RESID 109 (V): H 9.181 9.181 8.207 0.974 RESID 110 (P): HA 4.288 4.288 4.267 0.021 RESID 110 (P): CA 64.107 64.107 64.667 -0.560 RESID 110 (P): CB 31.557 31.557 31.870 -0.313 RESID 111 (G): N 112.873 112.873 111.922 0.951 RESID 111 (G): CA 44.872 44.872 45.238 -0.366 RESID 111 (G): H 8.839 8.839 8.637 0.202 RESID 112 (E): N 118.157 118.157 119.985 -1.828 RESID 112 (E): HA 4.858 4.858 4.642 0.216 RESID 112 (E): CA 52.732 52.732 54.712 -1.980 RESID 112 (E): CB 31.513 31.513 31.506 0.007 RESID 112 (E): H 8.136 8.136 8.011 0.125 RESID 113 (K): N 121.944 121.944 121.498 0.446 RESID 113 (K): HA 4.208 4.208 4.313 -0.105 RESID 113 (K): CA 55.810 55.810 55.978 -0.168 RESID 113 (K): CB 32.157 32.157 32.660 -0.503 RESID 113 (K): H 8.847 8.847 8.462 0.385 RESID 114 (R): N 126.520 126.520 121.783 4.737 RESID 114 (R): HA 4.064 4.064 4.347 -0.283 RESID 114 (R): CA 57.914 57.914 56.508 1.406 RESID 114 (R): CB 30.627 30.627 30.033 0.594 RESID 114 (R): H 8.539 8.539 8.374 0.165 RESID 115 (Y): N 128.478 128.478 127.820 0.658 RESID 115 (Y): HA 4.671 4.671 4.799 -0.128 RESID 115 (Y): CA 56.519 56.519 57.059 -0.541 RESID 115 (Y): CB 40.193 40.193 41.121 -0.928 RESID 115 (Y): H 8.333 8.333 9.233 -0.900 RESID 116 (Y): N 127.101 127.101 128.070 -0.969 RESID 116 (Y): HA 4.553 4.553 4.572 -0.019 RESID 116 (Y): CA 58.502 58.502 57.694 0.808 RESID 116 (Y): CB 38.842 38.842 37.501 1.341 RESID 116 (Y): H 8.740 8.740 8.638 0.102 RESID 117 (L): N 125.574 125.574 124.695 0.879 RESID 117 (L): HA 4.394 4.394 4.276 0.118 RESID 117 (L): CA 57.384 57.384 56.624 0.760 RESID 117 (L): CB 43.272 43.272 42.975 0.297 RESID 117 (L): H 8.427 8.427 8.281 0.146 RESID 118 (I): N 118.478 118.478 119.040 -0.562 RESID 118 (I): HA 4.199 4.199 4.244 -0.045 RESID 118 (I): CA 60.074 60.074 60.298 -0.224 RESID 118 (I): CB 40.895 40.895 39.770 1.125 RESID 118 (I): H 7.983 7.983 8.146 -0.163 RESID 119 (K): N 127.589 127.589 128.890 -1.301 RESID 119 (K): HA 4.778 4.778 4.594 0.184 RESID 119 (K): CA 53.232 53.232 52.816 0.416 RESID 119 (K): CB 32.581 32.581 31.054 1.527 RESID 119 (K): H 8.550 8.550 8.605 -0.055 RESID 120 (P): HA 4.534 4.534 4.679 -0.145 RESID 120 (P): CA 62.395 62.395 62.115 0.280 RESID 120 (P): CB 32.059 32.059 32.514 -0.455 RESID 121 (K): N 122.191 122.191 121.195 0.996 RESID 121 (K): HA 4.136 4.136 4.155 -0.019 RESID 121 (K): CA 55.840 55.840 56.472 -0.632 RESID 121 (K): CB 33.162 33.162 29.489 3.673 RESID 121 (K): H 8.406 8.406 8.620 -0.214 RESID 122 (L): N 122.972 122.972 120.080 2.892 RESID 122 (L): HA 4.219 4.219 4.108 0.111 RESID 122 (L): CA 54.494 54.494 56.779 -2.285 RESID 122 (L): CB 41.990 41.990 42.167 -0.177 RESID 122 (L): H 8.158 8.158 8.885 -0.727 RESID 123 (H): N 121.608 121.608 114.772 6.836 RESID 123 (H): HA 4.776 4.776 4.891 -0.115 RESID 123 (H): CA 53.651 53.651 53.379 0.272 RESID 123 (H): CB 30.145 30.145 30.811 -0.666 RESID 123 (H): H 8.172 8.172 8.030 0.142 RESID 124 (P): HA 4.085 4.085 4.541 -0.456 RESID 124 (P): CA 62.119 62.119 62.490 -0.371 RESID 124 (P): CB 33.900 33.900 32.729 1.171 RESID 125 (V): N 120.758 120.758 117.831 2.927 RESID 125 (V): HA 4.085 4.085 3.810 0.275 RESID 125 (V): CA 61.791 61.791 64.315 -2.524 RESID 125 (V): CB 32.635 32.635 31.770 0.865 RESID 125 (V): H 8.361 8.361 8.322 0.039 RESID 126 (S): N 119.450 119.450 115.280 4.170 RESID 126 (S): HA 4.417 4.417 4.632 -0.215 RESID 126 (S): CA 57.522 57.522 58.224 -0.702 RESID 126 (S): CB 63.634 63.634 64.196 -0.562 RESID 126 (S): H 8.323 8.323 7.826 0.497 N HA C CA CB H RESID 3 (M): -3.504 0.367 ----- -2.885 0.364 0.322 RESID 4 (G): 7.880 ----- ----- 0.279 ----- -0.039 RESID 5 (S): ----- 0.014 ----- -0.715 1.015 ----- RESID 6 (G): ----- ----- ----- -1.830 ----- ----- RESID 7 (D): 1.623 -0.085 ----- -0.595 0.752 0.106 RESID 8 (T): -0.488 -0.193 ----- -1.062 -0.448 0.201 RESID 9 (Q): -1.416 -0.117 ----- -0.701 -0.523 -1.087 RESID 10 (L): 0.241 -0.304 ----- -0.139 0.188 -1.308 RESID 11 (F): -2.810 -0.030 ----- -1.735 0.009 -1.279 RESID 12 (N): -1.214 -0.135 ----- -1.416 -0.950 -0.409 RESID 13 (R): -1.553 -0.045 ----- -0.946 1.558 -0.629 RESID 14 (A): 0.295 0.032 ----- -0.085 0.845 -0.415 RESID 15 (V): -0.273 -0.345 ----- 0.247 -0.478 0.242 RESID 16 (S): -3.076 0.077 ----- -1.353 -0.489 -1.316 RESID 17 (M): -2.508 -0.182 ----- -0.464 0.698 -0.737 RESID 18 (V): 3.238 -0.417 ----- 0.621 0.177 -0.349 RESID 19 (E): -6.626 -0.350 ----- -1.372 0.077 -0.164 RESID 20 (K): -0.110 -0.046 ----- 0.517 0.706 -0.405 RESID 21 (N): 0.144 0.063 ----- 0.577 0.916 -0.057 RESID 22 (K): 0.649 -0.189 ----- -0.379 0.747 0.096 RESID 23 (D): -0.295 -0.130 ----- -0.346 -1.070 -0.357 RESID 24 (I): 1.066 -0.057 ----- -2.198 -2.171 -0.158 RESID 25 (R): -2.190 -0.031 ----- 0.024 0.286 -0.676 RESID 26 (S): -3.564 0.184 ----- -1.241 -0.822 -0.882 RESID 27 (L): 2.706 -0.028 ----- 0.203 0.518 0.044 RESID 28 (L): 1.219 -0.394 ----- -0.416 1.000 -0.381 RESID 29 (Q): 1.840 -0.120 ----- -1.150 -0.206 0.074 RESID 30 (C): -2.115 -0.058 ----- 1.705 2.097 -1.007 RESID 31 (D): 2.283 0.030 ----- -3.737 -2.276 1.257 RESID 32 (D): 7.967 0.766 ----- -3.749 0.598 -0.286 RESID 33 (G): 1.647 ----- ----- -1.926 ----- -0.788 RESID 34 (I): ----- -0.147 ----- -0.262 -0.320 ----- RESID 35 (T): -3.398 -0.178 ----- 0.954 0.654 0.329 RESID 36 (G): -0.661 ----- ----- -1.016 ----- 0.062 RESID 37 (K): -3.558 -0.524 ----- -0.926 -0.885 0.022 RESID 38 (E): 1.206 -0.575 ----- 1.635 -2.038 -0.008 RESID 39 (R): 7.166 -0.277 ----- 0.187 -0.447 0.305 RESID 40 (L): 1.950 -0.586 ----- -0.599 -1.046 0.147 RESID 41 (K): -1.370 -0.106 ----- 0.532 -2.183 -0.725 RESID 42 (A): -0.675 0.328 ----- -0.611 0.521 -0.007 RESID 43 (Y): -3.025 -0.049 ----- -0.301 -0.866 -0.979 RESID 44 (G): -0.416 ----- ----- 0.465 ----- 0.017 RESID 45 (E): -0.247 0.479 ----- -0.534 1.408 0.081 RESID 46 (L): -1.447 0.086 ----- -2.949 -0.329 1.604 RESID 47 (I): 10.585 0.252 ----- -2.159 0.926 0.791 RESID 48 (T): 0.893 0.207 ----- -4.646 0.703 0.326 RESID 49 (N): 2.630 0.121 ----- -0.137 0.548 0.241 RESID 50 (D): -1.779 0.070 ----- -2.924 -0.076 0.502 RESID 51 (K): 2.567 -0.432 ----- -0.690 -1.843 0.516 RESID 52 (W): -0.788 -0.316 ----- -0.100 -1.623 -0.160 RESID 53 (T): 5.883 -0.047 ----- -0.666 0.874 -0.046 RESID 54 (R): 1.237 0.134 ----- -0.966 1.616 -0.047 RESID 55 (N): 0.539 0.321 ----- -2.739 0.087 -0.048 RESID 56 (R): 3.198 -0.233 ----- 0.456 -0.988 -0.043 RESID 57 (P): ----- -0.437 ----- 1.315 -0.980 ----- RESID 58 (I): 2.398 0.112 ----- -1.755 1.316 -0.099 RESID 59 (V): 5.194 -0.053 ----- 1.078 -0.323 -0.145 RESID 60 (S): 3.555 -0.047 ----- 0.030 0.773 0.033 RESID 61 (T): -0.665 0.319 ----- -0.424 1.725 0.104 RESID 62 (K): -3.819 1.022 ----- -2.225 2.906 0.575 RESID 63 (K): -3.051 0.011 ----- -0.031 0.795 -0.293 RESID 64 (L): -0.885 0.444 ----- -0.249 2.371 -0.081 RESID 65 (D): -3.825 -0.195 ----- -2.554 -1.861 0.528 RESID 66 (K): -4.346 0.125 ----- -1.059 0.114 -0.409 RESID 67 (E): 0.897 0.136 ----- -0.618 0.593 -0.088 RESID 68 (G): 0.714 ----- ----- -0.316 ----- -0.650 RESID 69 (R): 1.829 -0.354 ----- 0.880 -1.545 1.103 RESID 70 (T): 0.240 -0.295 ----- 0.533 -0.344 0.242 RESID 71 (H): 0.189 0.189 ----- -1.260 0.028 -0.375 RESID 72 (H): -5.645 0.277 ----- -0.480 3.461 -0.451 RESID 73 (Y): -4.580 0.370 ----- -2.054 -0.301 0.933 RESID 74 (M): 0.092 -0.433 ----- -0.632 1.019 -0.805 RESID 75 (R): 0.135 -0.128 ----- -1.255 0.609 -0.297 RESID 76 (F): -1.252 -0.467 ----- -0.603 -2.195 -0.533 RESID 77 (H): -1.129 -0.051 ----- -0.908 -1.183 -0.192 RESID 78 (V): -4.028 0.096 ----- 0.218 -0.864 -1.448 RESID 79 (E): 1.585 0.532 ----- -0.800 2.312 -0.221 RESID 80 (S): 2.068 0.025 ----- -2.827 3.138 0.277 RESID 81 (K): 0.697 -0.160 ----- 0.914 -0.824 1.535 RESID 82 (K): -0.121 -0.080 ----- 0.045 1.440 0.003 RESID 83 (K): -0.866 0.007 ----- -0.641 2.930 -0.625 RESID 84 (I): -2.311 -0.189 ----- -0.107 0.995 -0.621 RESID 85 (A): -2.204 0.008 ----- -0.288 1.101 0.038 RESID 86 (L): 0.237 -0.224 ----- 0.698 -0.625 -0.584 RESID 87 (V): 1.104 -0.165 ----- -0.191 -1.707 0.050 RESID 88 (H): -2.857 -0.273 ----- 1.432 1.054 -0.615 RESID 89 (L): -7.003 -0.175 ----- -0.527 -0.195 -1.064 RESID 90 (E): -3.405 -0.501 ----- -1.015 -0.389 -0.700 RESID 91 (A): 1.005 -0.148 ----- -0.653 0.080 0.140 RESID 92 (K): 1.796 -0.552 ----- 0.593 0.404 0.122 RESID 93 (E): 2.428 -0.099 ----- -0.502 0.076 -0.458 RESID 94 (S): 0.683 0.171 ----- -4.383 -0.051 0.120 RESID 95 (K): ----- -0.287 ----- -2.000 -0.779 ----- RESID 96 (Q): 3.720 -0.487 ----- 1.954 1.017 0.306 RESID 97 (N): -2.770 0.061 ----- 0.488 -1.146 -0.077 RESID 98 (Y): -1.221 0.259 ----- -3.577 -0.212 -0.681 RESID 99 (Q): 3.905 -0.140 ----- 0.787 -2.608 -0.138 RESID 100 (P): ----- 0.055 ----- 0.288 0.263 ----- RESID 101 (D): 0.103 0.310 ----- -1.221 0.686 -0.566 RESID 102 (F): -1.888 0.037 ----- -0.725 0.724 0.632 RESID 103 (I): -6.214 0.634 ----- -3.433 0.529 1.008 RESID 104 (N): 1.878 -0.047 ----- 0.083 -0.597 -0.689 RESID 105 (M): 1.291 -0.033 ----- 1.451 -0.796 1.058 RESID 106 (Y): 5.259 0.166 ----- -0.788 -0.834 -0.008 RESID 107 (V): -2.574 0.325 ----- -0.867 0.596 -0.301 RESID 108 (D): 1.746 0.254 ----- 0.907 0.032 0.050 RESID 109 (V): 2.681 0.061 ----- -0.400 -0.745 0.974 RESID 110 (P): ----- 0.021 ----- -0.560 -0.313 ----- RESID 111 (G): 0.951 ----- ----- -0.366 ----- 0.202 RESID 112 (E): -1.828 0.216 ----- -1.980 0.007 0.125 RESID 113 (K): 0.446 -0.105 ----- -0.168 -0.503 0.385 RESID 114 (R): 4.737 -0.283 ----- 1.406 0.594 0.165 RESID 115 (Y): 0.658 -0.128 ----- -0.541 -0.928 -0.900 RESID 116 (Y): -0.969 -0.019 ----- 0.808 1.341 0.102 RESID 117 (L): 0.879 0.118 ----- 0.760 0.297 0.146 RESID 118 (I): -0.562 -0.045 ----- -0.224 1.125 -0.163 RESID 119 (K): -1.301 0.184 ----- 0.416 1.527 -0.055 RESID 120 (P): ----- -0.145 ----- 0.280 -0.455 ----- RESID 121 (K): 0.996 -0.019 ----- -0.632 3.673 -0.214 RESID 122 (L): 2.892 0.111 ----- -2.285 -0.177 -0.727 RESID 123 (H): 6.836 -0.115 ----- 0.272 -0.666 0.142 RESID 124 (P): ----- -0.456 ----- -0.371 1.171 ----- RESID 125 (V): 2.927 0.275 ----- -2.524 0.865 0.039 RESID 126 (S): 4.170 -0.215 ----- -0.702 -0.562 0.497 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 116 Average Difference: -0.199 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 132 Average Difference: 0.001 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 125 Average Difference: 0.626 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 118 Average Difference: -0.153 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 116 Average Difference: 0.099 +/- 0.569 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.815 122.815 129.977 -7.162 RESID 2 (A): HA 4.293 4.293 4.484 -0.191 RESID 2 (A): CA 52.085 52.085 52.111 -0.026 RESID 2 (A): CB 19.067 19.067 18.147 0.920 RESID 2 (A): H 8.102 8.102 8.907 -0.805 RESID 3 (M): N 119.897 119.897 121.429 -1.532 RESID 3 (M): HA 4.401 4.401 4.276 0.125 RESID 3 (M): CA 55.339 55.339 55.987 -0.648 RESID 3 (M): CB 32.938 32.938 30.586 2.352 RESID 3 (M): H 8.501 8.501 8.783 -0.282 RESID 4 (G): N 110.174 110.174 109.487 0.687 RESID 4 (G): CA 44.706 44.706 45.539 -0.834 RESID 4 (G): H 8.498 8.498 8.135 0.363 RESID 5 (S): HA 4.368 4.368 4.074 0.294 RESID 5 (S): CA 58.467 58.467 59.287 -0.820 RESID 5 (S): CB 63.530 63.530 60.672 2.858 RESID 6 (G): CA 45.983 45.983 47.346 -1.363 RESID 7 (D): N 122.649 122.649 119.923 2.726 RESID 7 (D): HA 4.375 4.375 4.483 -0.108 RESID 7 (D): CA 56.523 56.523 57.129 -0.606 RESID 7 (D): CB 40.235 40.235 39.257 0.978 RESID 7 (D): H 8.457 8.457 8.445 0.012 RESID 8 (T): N 116.751 116.751 117.538 -0.787 RESID 8 (T): HA 3.853 3.853 4.038 -0.185 RESID 8 (T): CA 66.104 66.104 66.882 -0.778 RESID 8 (T): CB 68.047 68.047 68.181 -0.134 RESID 8 (T): H 8.128 8.128 8.013 0.115 RESID 9 (Q): N 120.186 120.186 121.506 -1.320 RESID 9 (Q): HA 4.038 4.038 4.357 -0.319 RESID 9 (Q): CA 58.699 58.699 59.528 -0.829 RESID 9 (Q): CB 28.100 28.100 28.699 -0.599 RESID 9 (Q): H 7.831 7.831 8.784 -0.953 RESID 10 (L): N 120.735 120.735 120.723 0.012 RESID 10 (L): HA 3.917 3.917 4.188 -0.271 RESID 10 (L): CA 58.126 58.126 58.324 -0.198 RESID 10 (L): CB 41.935 41.935 41.744 0.191 RESID 10 (L): H 7.670 7.670 9.152 -1.482 RESID 11 (F): N 117.802 117.802 121.522 -3.720 RESID 11 (F): HA 3.821 3.821 4.088 -0.267 RESID 11 (F): CA 60.224 60.224 61.793 -1.569 RESID 11 (F): CB 38.798 38.798 39.059 -0.261 RESID 11 (F): H 7.939 7.939 9.285 -1.346 RESID 12 (N): N 117.152 117.152 118.383 -1.231 RESID 12 (N): HA 3.868 3.868 4.059 -0.191 RESID 12 (N): CA 55.410 55.410 56.199 -0.789 RESID 12 (N): CB 37.188 37.188 37.530 -0.342 RESID 12 (N): H 8.562 8.562 9.006 -0.444 RESID 13 (R): N 119.825 119.825 121.169 -1.344 RESID 13 (R): HA 3.914 3.914 3.976 -0.062 RESID 13 (R): CA 58.623 58.623 59.643 -1.020 RESID 13 (R): CB 31.719 31.719 30.187 1.532 RESID 13 (R): H 8.006 8.006 8.841 -0.835 RESID 14 (A): N 122.749 122.749 122.417 0.332 RESID 14 (A): HA 3.938 3.938 3.931 0.007 RESID 14 (A): CA 54.976 54.976 54.928 0.048 RESID 14 (A): CB 19.446 19.446 18.666 0.780 RESID 14 (A): H 8.163 8.163 8.582 -0.419 RESID 15 (V): N 118.460 118.460 118.540 -0.080 RESID 15 (V): HA 3.219 3.219 3.499 -0.280 RESID 15 (V): CA 66.611 66.611 66.294 0.316 RESID 15 (V): CB 30.889 30.889 31.361 -0.472 RESID 15 (V): H 8.718 8.718 8.680 0.038 RESID 16 (S): N 113.102 113.102 115.438 -2.336 RESID 16 (S): HA 4.144 4.144 4.076 0.068 RESID 16 (S): CA 60.888 60.888 62.208 -1.320 RESID 16 (S): CB 62.503 62.503 62.897 -0.394 RESID 16 (S): H 7.243 7.243 8.026 -0.783 RESID 17 (M): N 117.447 117.447 119.773 -2.326 RESID 17 (M): HA 3.875 3.875 4.057 -0.182 RESID 17 (M): CA 58.575 58.575 59.077 -0.502 RESID 17 (M): CB 33.489 33.489 32.716 0.773 RESID 17 (M): H 7.232 7.232 7.484 -0.252 RESID 18 (V): N 117.842 117.842 113.693 4.149 RESID 18 (V): HA 3.357 3.357 3.774 -0.417 RESID 18 (V): CA 66.065 66.065 65.160 0.905 RESID 18 (V): CB 31.686 31.686 31.656 0.030 RESID 18 (V): H 7.678 7.678 7.815 -0.137 RESID 19 (E): N 113.150 113.150 120.245 -7.095 RESID 19 (E): HA 3.618 3.618 3.958 -0.340 RESID 19 (E): CA 58.198 58.198 59.672 -1.474 RESID 19 (E): CB 29.786 29.786 29.729 0.057 RESID 19 (E): H 8.378 8.378 8.645 -0.267 RESID 20 (K): N 114.076 114.076 113.701 0.375 RESID 20 (K): HA 4.243 4.243 4.375 -0.132 RESID 20 (K): CA 55.725 55.725 54.280 1.445 RESID 20 (K): CB 33.032 33.032 32.046 0.986 RESID 20 (K): H 7.072 7.072 7.887 -0.815 RESID 21 (N): N 121.025 121.025 121.204 -0.179 RESID 21 (N): HA 4.555 4.555 4.515 0.040 RESID 21 (N): CA 53.766 53.766 52.884 0.882 RESID 21 (N): CB 39.835 39.835 38.877 0.958 RESID 21 (N): H 7.230 7.230 7.415 -0.185 RESID 22 (K): N 128.112 128.112 127.715 0.397 RESID 22 (K): HA 3.698 3.698 3.862 -0.164 RESID 22 (K): CA 59.519 59.519 59.938 -0.419 RESID 22 (K): CB 32.140 32.140 31.238 0.901 RESID 22 (K): H 8.846 8.846 8.567 0.279 RESID 23 (D): N 120.250 120.250 120.329 -0.079 RESID 23 (D): HA 4.297 4.297 4.411 -0.114 RESID 23 (D): CA 56.787 56.787 57.222 -0.435 RESID 23 (D): CB 39.444 39.444 40.568 -1.124 RESID 23 (D): H 7.731 7.731 8.108 -0.377 RESID 24 (I): N 121.988 121.988 120.765 1.223 RESID 24 (I): HA 3.219 3.219 3.340 -0.121 RESID 24 (I): CA 63.375 63.375 65.463 -2.088 RESID 24 (I): CB 35.424 35.424 37.640 -2.216 RESID 24 (I): H 8.431 8.431 8.217 0.214 RESID 25 (R): N 118.181 118.181 120.333 -2.152 RESID 25 (R): HA 3.810 3.810 3.854 -0.044 RESID 25 (R): CA 60.546 60.546 60.485 0.061 RESID 25 (R): CB 30.205 30.205 29.953 0.252 RESID 25 (R): H 8.206 8.206 8.883 -0.677 RESID 26 (S): N 112.549 112.549 115.383 -2.834 RESID 26 (S): HA 4.373 4.373 4.165 0.208 RESID 26 (S): CA 61.040 61.040 62.225 -1.185 RESID 26 (S): CB 62.096 62.096 62.888 -0.792 RESID 26 (S): H 7.518 7.518 8.100 -0.582 RESID 27 (L): N 125.275 125.275 121.731 3.544 RESID 27 (L): HA 4.013 4.013 4.040 -0.027 RESID 27 (L): CA 57.652 57.652 57.408 0.244 RESID 27 (L): CB 42.548 42.548 41.983 0.565 RESID 27 (L): H 8.050 8.050 7.681 0.369 RESID 28 (L): N 114.725 114.725 113.947 0.778 RESID 28 (L): HA 3.863 3.863 4.181 -0.318 RESID 28 (L): CA 54.299 54.299 55.660 -1.361 RESID 28 (L): CB 42.874 42.874 42.157 0.717 RESID 28 (L): H 8.010 8.010 8.429 -0.419 RESID 29 (Q): N 116.444 116.444 113.292 3.152 RESID 29 (Q): HA 3.854 3.854 3.901 -0.047 RESID 29 (Q): CA 55.652 55.652 56.554 -0.902 RESID 29 (Q): CB 25.300 25.300 25.231 0.069 RESID 29 (Q): H 7.972 7.972 8.233 -0.261 RESID 30 (C): N 116.363 116.363 121.211 -4.848 RESID 30 (C): HA 4.133 4.133 4.141 -0.008 RESID 30 (C): CA 61.559 61.559 60.090 1.469 RESID 30 (C): CB 27.701 27.701 25.692 2.009 RESID 30 (C): H 7.847 7.847 8.846 -0.999 RESID 31 (D): N 125.091 125.091 123.762 1.329 RESID 31 (D): HA 4.598 4.598 4.781 -0.183 RESID 31 (D): CA 52.428 52.428 53.650 -1.222 RESID 31 (D): CB 39.156 39.156 43.457 -4.301 RESID 31 (D): H 9.918 9.918 8.624 1.294 RESID 32 (D): N 124.593 124.593 125.936 -1.343 RESID 32 (D): HA 5.131 5.131 4.725 0.406 RESID 32 (D): CA 52.190 52.190 54.124 -1.934 RESID 32 (D): CB 41.542 41.542 40.822 0.720 RESID 32 (D): H 7.532 7.532 8.598 -1.066 RESID 33 (G): N 109.888 109.888 113.154 -3.266 RESID 33 (G): CA 44.840 44.840 44.944 -0.104 RESID 33 (G): H 7.912 7.912 9.097 -1.185 RESID 34 (I): HA 3.978 3.978 3.975 0.003 RESID 34 (I): CA 63.210 63.210 64.013 -0.803 RESID 34 (I): CB 38.027 38.027 38.706 -0.679 RESID 35 (T): N 109.823 109.823 110.916 -1.093 RESID 35 (T): HA 4.291 4.291 4.489 -0.198 RESID 35 (T): CA 61.511 61.511 60.933 0.578 RESID 35 (T): CB 68.374 68.374 68.363 0.011 RESID 35 (T): H 7.995 7.995 7.928 0.067 RESID 36 (G): N 109.916 109.916 109.666 0.250 RESID 36 (G): CA 44.282 44.282 44.720 -0.438 RESID 36 (G): H 7.564 7.564 7.442 0.122 RESID 37 (K): N 119.833 119.833 121.490 -1.657 RESID 37 (K): HA 4.442 4.442 4.565 -0.123 RESID 37 (K): CA 54.520 54.520 55.101 -0.581 RESID 37 (K): CB 33.208 33.208 33.618 -0.410 RESID 37 (K): H 8.236 8.236 8.345 -0.109 RESID 38 (E): N 125.697 125.697 123.774 1.923 RESID 38 (E): HA 3.907 3.907 4.397 -0.490 RESID 38 (E): CA 56.731 56.731 55.234 1.497 RESID 38 (E): CB 29.779 29.779 31.514 -1.734 RESID 38 (E): H 8.175 8.175 8.671 -0.496 RESID 39 (R): N 128.738 128.738 122.432 6.306 RESID 39 (R): HA 4.260 4.260 4.414 -0.154 RESID 39 (R): CA 55.343 55.343 55.014 0.329 RESID 39 (R): CB 29.529 29.529 30.364 -0.835 RESID 39 (R): H 8.920 8.920 8.467 0.453 RESID 40 (L): N 127.659 127.659 125.441 2.218 RESID 40 (L): HA 4.488 4.488 4.553 -0.065 RESID 40 (L): CA 53.848 53.848 55.306 -1.458 RESID 40 (L): CB 42.333 42.333 42.790 -0.457 RESID 40 (L): H 8.670 8.670 8.517 0.153 RESID 41 (K): N 121.136 121.136 123.269 -2.133 RESID 41 (K): HA 4.647 4.647 4.739 -0.092 RESID 41 (K): CA 55.062 55.062 55.110 -0.048 RESID 41 (K): CB 35.064 35.064 36.620 -1.556 RESID 41 (K): H 8.273 8.273 8.194 0.079 RESID 42 (A): N 123.758 123.758 125.351 -1.593 RESID 42 (A): HA 5.605 5.605 5.390 0.215 RESID 42 (A): CA 50.529 50.529 50.931 -0.403 RESID 42 (A): CB 22.577 22.577 22.174 0.403 RESID 42 (A): H 8.488 8.488 8.546 -0.058 RESID 43 (Y): N 116.716 116.716 119.244 -2.528 RESID 43 (Y): HA 4.758 4.758 4.854 -0.096 RESID 43 (Y): CA 55.975 55.975 56.103 -0.128 RESID 43 (Y): CB 38.409 38.409 39.753 -1.344 RESID 43 (Y): H 8.123 8.123 9.017 -0.894 RESID 44 (G): N 106.591 106.591 106.957 -0.366 RESID 44 (G): CA 45.172 45.172 44.636 0.536 RESID 44 (G): H 8.663 8.663 8.796 -0.133 RESID 45 (E): N 118.850 118.850 125.007 -6.157 RESID 45 (E): HA 4.310 4.310 4.028 0.282 RESID 45 (E): CA 56.286 56.286 57.255 -0.969 RESID 45 (E): CB 31.304 31.304 30.184 1.120 RESID 45 (E): H 8.287 8.287 8.717 -0.430 RESID 46 (L): N 124.692 124.692 123.307 1.385 RESID 46 (L): HA 4.361 4.361 3.721 0.640 RESID 46 (L): CA 54.967 54.967 57.260 -2.293 RESID 46 (L): CB 41.980 41.980 41.188 0.791 RESID 46 (L): H 9.010 9.010 8.763 0.247 RESID 47 (I): N 123.302 123.302 110.634 12.668 RESID 47 (I): HA 4.272 4.272 4.283 -0.011 RESID 47 (I): CA 60.399 60.399 60.142 0.257 RESID 47 (I): CB 38.676 38.676 37.077 1.599 RESID 47 (I): H 8.407 8.407 7.470 0.937 RESID 48 (T): N 117.749 117.749 115.336 2.413 RESID 48 (T): HA 4.330 4.330 3.883 0.447 RESID 48 (T): CA 61.234 61.234 65.191 -3.957 RESID 48 (T): CB 69.327 69.327 68.873 0.455 RESID 48 (T): H 8.183 8.183 7.551 0.632 RESID 49 (N): N 120.102 120.102 117.672 2.430 RESID 49 (N): HA 4.585 4.585 4.707 -0.122 RESID 49 (N): CA 53.193 53.193 53.835 -0.642 RESID 49 (N): CB 38.261 38.261 39.664 -1.403 RESID 49 (N): H 8.418 8.418 8.494 -0.076 RESID 50 (D): N 119.783 119.783 118.321 1.462 RESID 50 (D): HA 4.454 4.454 4.622 -0.168 RESID 50 (D): CA 53.950 53.950 55.502 -1.552 RESID 50 (D): CB 41.231 41.231 41.003 0.228 RESID 50 (D): H 8.096 8.096 8.299 -0.203 RESID 51 (K): N 120.547 120.547 119.070 1.477 RESID 51 (K): HA 4.017 4.017 4.161 -0.144 RESID 51 (K): CA 56.633 56.633 58.414 -1.781 RESID 51 (K): CB 32.052 32.052 33.069 -1.017 RESID 51 (K): H 8.173 8.173 7.904 0.269 RESID 52 (W): N 120.062 120.062 116.342 3.720 RESID 52 (W): HA 4.617 4.617 5.024 -0.407 RESID 52 (W): CA 57.045 57.045 59.067 -2.022 RESID 52 (W): CB 29.251 29.251 30.548 -1.297 RESID 52 (W): H 8.094 8.094 8.638 -0.544 RESID 53 (T): N 115.770 115.770 111.080 4.690 RESID 53 (T): HA 4.262 4.262 4.348 -0.086 RESID 53 (T): CA 61.625 61.625 61.474 0.151 RESID 53 (T): CB 69.153 69.153 67.872 1.281 RESID 53 (T): H 7.789 7.789 8.204 -0.415 RESID 54 (R): N 122.136 122.136 122.338 -0.202 RESID 54 (R): HA 4.133 4.133 4.014 0.119 RESID 54 (R): CA 56.038 56.038 58.377 -2.339 RESID 54 (R): CB 30.441 30.441 29.822 0.619 RESID 54 (R): H 8.191 8.191 7.576 0.615 RESID 55 (N): N 117.842 117.842 116.995 0.847 RESID 55 (N): HA 4.713 4.713 4.485 0.228 RESID 55 (N): CA 52.873 52.873 55.416 -2.543 RESID 55 (N): CB 38.769 38.769 38.585 0.184 RESID 55 (N): H 8.205 8.205 8.568 -0.363 RESID 56 (R): N 121.615 121.615 118.095 3.520 RESID 56 (R): HA 4.542 4.542 4.821 -0.279 RESID 56 (R): CA 53.765 53.765 53.143 0.622 RESID 56 (R): CB 30.009 30.009 30.192 -0.183 RESID 56 (R): H 8.246 8.246 8.336 -0.090 RESID 57 (P): HA 4.273 4.273 4.656 -0.383 RESID 57 (P): CA 62.424 62.424 61.606 0.818 RESID 57 (P): CB 31.987 31.987 32.911 -0.924 RESID 58 (I): N 122.700 122.700 121.022 1.678 RESID 58 (I): HA 4.089 4.089 4.023 0.066 RESID 58 (I): CA 60.655 60.655 62.731 -2.076 RESID 58 (I): CB 37.111 37.111 35.688 1.423 RESID 58 (I): H 8.098 8.098 8.282 -0.184 RESID 59 (V): N 124.097 124.097 120.246 3.851 RESID 59 (V): HA 4.549 4.549 4.842 -0.293 RESID 59 (V): CA 59.613 59.613 59.284 0.329 RESID 59 (V): CB 34.980 34.980 35.077 -0.097 RESID 59 (V): H 8.167 8.167 8.404 -0.237 RESID 60 (S): N 119.752 119.752 113.787 5.965 RESID 60 (S): HA 5.136 5.136 5.689 -0.553 RESID 60 (S): CA 56.467 56.467 56.612 -0.145 RESID 60 (S): CB 64.890 64.890 66.438 -1.548 RESID 60 (S): H 8.592 8.592 8.475 0.117 RESID 61 (T): N 117.559 117.559 115.611 1.948 RESID 61 (T): HA 4.576 4.576 4.450 0.126 RESID 61 (T): CA 61.348 61.348 61.383 -0.035 RESID 61 (T): CB 70.276 70.276 69.608 0.669 RESID 61 (T): H 9.214 9.214 8.805 0.409 RESID 62 (K): N 123.743 123.743 121.093 2.650 RESID 62 (K): HA 5.507 5.507 4.938 0.569 RESID 62 (K): CA 54.843 54.843 54.803 0.040 RESID 62 (K): CB 35.211 35.211 33.327 1.884 RESID 62 (K): H 8.687 8.687 8.298 0.389 RESID 63 (K): N 121.218 121.218 124.885 -3.667 RESID 63 (K): HA 4.595 4.595 4.673 -0.078 RESID 63 (K): CA 54.760 54.760 55.203 -0.443 RESID 63 (K): CB 36.712 36.712 35.552 1.160 RESID 63 (K): H 8.797 8.797 8.514 0.283 RESID 64 (L): N 124.605 124.605 126.407 -1.802 RESID 64 (L): HA 4.920 4.920 5.036 -0.116 RESID 64 (L): CA 53.797 53.797 53.864 -0.067 RESID 64 (L): CB 43.553 43.553 44.264 -0.710 RESID 64 (L): H 8.604 8.604 8.592 0.012 RESID 65 (D): N 122.577 122.577 125.851 -3.274 RESID 65 (D): HA 4.664 4.664 5.114 -0.450 RESID 65 (D): CA 51.824 51.824 52.383 -0.559 RESID 65 (D): CB 41.277 41.277 43.528 -2.251 RESID 65 (D): H 8.455 8.455 8.422 0.033 RESID 66 (K): N 117.718 117.718 119.439 -1.721 RESID 66 (K): HA 4.052 4.052 3.969 0.083 RESID 66 (K): CA 58.116 58.116 58.871 -0.755 RESID 66 (K): CB 31.677 31.677 32.016 -0.339 RESID 66 (K): H 8.339 8.339 8.693 -0.354 RESID 67 (E): N 118.253 118.253 118.488 -0.235 RESID 67 (E): HA 4.323 4.323 4.172 0.151 RESID 67 (E): CA 56.018 56.018 57.102 -1.085 RESID 67 (E): CB 29.587 29.587 29.582 0.005 RESID 67 (E): H 8.096 8.096 8.143 -0.047 RESID 68 (G): N 107.960 107.960 107.477 0.483 RESID 68 (G): CA 45.213 45.213 45.465 -0.251 RESID 68 (G): H 8.168 8.168 8.495 -0.327 RESID 69 (R): N 121.436 121.436 120.396 1.040 RESID 69 (R): HA 4.482 4.482 4.859 -0.377 RESID 69 (R): CA 54.229 54.229 53.860 0.369 RESID 69 (R): CB 30.399 30.399 30.760 -0.361 RESID 69 (R): H 8.590 8.590 7.685 0.905 RESID 70 (T): N 120.709 120.709 121.319 -0.610 RESID 70 (T): HA 4.298 4.298 4.763 -0.465 RESID 70 (T): CA 64.365 64.365 62.284 2.081 RESID 70 (T): CB 68.832 68.832 69.213 -0.381 RESID 70 (T): H 8.822 8.822 8.294 0.528 RESID 71 (H): N 127.496 127.496 127.254 0.242 RESID 71 (H): HA 5.138 5.138 4.703 0.435 RESID 71 (H): CA 53.948 53.948 55.525 -1.577 RESID 71 (H): CB 31.791 31.791 31.336 0.455 RESID 71 (H): H 9.384 9.384 9.698 -0.314 RESID 72 (H): N 121.684 121.684 127.603 -5.919 RESID 72 (H): HA 5.094 5.094 5.366 -0.272 RESID 72 (H): CA 54.390 54.390 54.590 -0.200 RESID 72 (H): CB 33.961 33.961 30.749 3.212 RESID 72 (H): H 9.076 9.076 9.566 -0.490 RESID 73 (Y): N 121.287 121.287 125.270 -3.983 RESID 73 (Y): HA 5.305 5.305 4.927 0.378 RESID 73 (Y): CA 56.017 56.017 57.717 -1.700 RESID 73 (Y): CB 39.479 39.479 39.880 -0.401 RESID 73 (Y): H 9.305 9.305 8.467 0.838 RESID 74 (M): N 124.078 124.078 124.789 -0.711 RESID 74 (M): HA 4.867 4.867 5.443 -0.576 RESID 74 (M): CA 54.701 54.701 54.359 0.342 RESID 74 (M): CB 38.007 38.007 36.650 1.357 RESID 74 (M): H 8.761 8.761 9.476 -0.715 RESID 75 (R): N 123.962 123.962 125.613 -1.651 RESID 75 (R): HA 5.471 5.471 5.384 0.087 RESID 75 (R): CA 53.340 53.340 54.685 -1.345 RESID 75 (R): CB 34.441 34.441 32.915 1.526 RESID 75 (R): H 8.427 8.427 8.484 -0.057 RESID 76 (F): N 114.935 114.935 117.486 -2.551 RESID 76 (F): HA 4.621 4.621 5.038 -0.417 RESID 76 (F): CA 55.856 55.856 56.228 -0.372 RESID 76 (F): CB 39.167 39.167 41.106 -1.939 RESID 76 (F): H 8.296 8.296 8.605 -0.309 RESID 77 (H): N 117.830 117.830 119.257 -1.427 RESID 77 (H): HA 5.451 5.451 5.557 -0.106 RESID 77 (H): CA 54.767 54.767 55.495 -0.728 RESID 77 (H): CB 31.102 31.102 32.647 -1.545 RESID 77 (H): H 9.190 9.190 9.309 -0.119 RESID 78 (V): N 114.372 114.372 117.624 -3.252 RESID 78 (V): HA 5.110 5.110 5.284 -0.174 RESID 78 (V): CA 59.653 59.653 59.055 0.598 RESID 78 (V): CB 35.073 35.073 35.888 -0.815 RESID 78 (V): H 7.860 7.860 9.334 -1.474 RESID 79 (E): N 126.076 126.076 123.507 2.569 RESID 79 (E): HA 5.400 5.400 5.026 0.374 RESID 79 (E): CA 54.316 54.316 55.398 -1.082 RESID 79 (E): CB 34.060 34.060 32.308 1.752 RESID 79 (E): H 9.213 9.213 9.264 -0.051 RESID 80 (S): N 124.627 124.627 123.463 1.164 RESID 80 (S): HA 4.892 4.892 4.915 -0.023 RESID 80 (S): CA 54.930 54.930 57.529 -2.599 RESID 80 (S): CB 67.503 67.503 63.937 3.566 RESID 80 (S): H 9.464 9.464 9.373 0.091 RESID 81 (K): N 119.240 119.240 119.645 -0.405 RESID 81 (K): HA 4.000 4.000 4.175 -0.175 RESID 81 (K): CA 59.099 59.099 58.656 0.443 RESID 81 (K): CB 31.721 31.721 32.511 -0.790 RESID 81 (K): H 10.052 10.052 8.418 1.634 RESID 82 (K): N 114.688 114.688 114.530 0.158 RESID 82 (K): HA 4.365 4.365 4.424 -0.059 RESID 82 (K): CA 56.211 56.211 56.005 0.206 RESID 82 (K): CB 36.484 36.484 34.614 1.870 RESID 82 (K): H 7.782 7.782 7.853 -0.071 RESID 83 (K): N 118.992 118.992 119.070 -0.078 RESID 83 (K): HA 4.749 4.749 4.695 0.054 RESID 83 (K): CA 53.590 53.590 54.697 -1.107 RESID 83 (K): CB 39.218 39.218 36.416 2.802 RESID 83 (K): H 7.962 7.962 7.825 0.137 RESID 84 (I): N 118.513 118.513 120.722 -2.209 RESID 84 (I): HA 4.556 4.556 4.837 -0.281 RESID 84 (I): CA 60.643 60.643 60.554 0.089 RESID 84 (I): CB 39.946 39.946 39.373 0.573 RESID 84 (I): H 7.927 7.927 8.600 -0.673 RESID 85 (A): N 127.327 127.327 129.585 -2.258 RESID 85 (A): HA 5.048 5.048 5.056 -0.008 RESID 85 (A): CA 49.316 49.316 49.603 -0.287 RESID 85 (A): CB 24.205 24.205 23.176 1.029 RESID 85 (A): H 9.211 9.211 9.267 -0.056 RESID 86 (L): N 122.978 122.978 121.568 1.410 RESID 86 (L): HA 4.554 4.554 4.109 0.445 RESID 86 (L): CA 53.671 53.671 53.304 0.367 RESID 86 (L): CB 44.396 44.396 45.199 -0.803 RESID 86 (L): H 8.312 8.312 8.754 -0.442 RESID 87 (V): N 127.511 127.511 126.046 1.465 RESID 87 (V): HA 4.244 4.244 4.372 -0.128 RESID 87 (V): CA 60.226 60.226 60.597 -0.371 RESID 87 (V): CB 31.609 31.609 33.202 -1.593 RESID 87 (V): H 9.017 9.017 9.078 -0.061 RESID 88 (H): N 124.227 124.227 127.436 -3.209 RESID 88 (H): HA 4.687 4.687 4.844 -0.157 RESID 88 (H): CA 54.314 54.314 53.138 1.176 RESID 88 (H): CB 33.245 33.245 31.491 1.754 RESID 88 (H): H 8.104 8.104 9.021 -0.917 RESID 89 (L): N 121.992 121.992 129.116 -7.124 RESID 89 (L): HA 5.050 5.050 5.110 -0.060 RESID 89 (L): CA 52.983 52.983 54.067 -1.084 RESID 89 (L): CB 46.355 46.355 46.503 -0.148 RESID 89 (L): H 8.600 8.600 9.514 -0.914 RESID 90 (E): N 121.551 121.551 125.467 -3.916 RESID 90 (E): HA 5.253 5.253 5.776 -0.523 RESID 90 (E): CA 53.422 53.422 54.485 -1.063 RESID 90 (E): CB 33.238 33.238 33.937 -0.699 RESID 90 (E): H 8.816 8.816 9.541 -0.725 RESID 91 (A): N 128.266 128.266 126.847 1.419 RESID 91 (A): HA 5.385 5.385 5.495 -0.110 RESID 91 (A): CA 49.164 49.164 50.146 -0.982 RESID 91 (A): CB 23.227 23.227 23.349 -0.122 RESID 91 (A): H 9.287 9.287 9.199 0.088 RESID 92 (K): N 121.573 121.573 119.322 2.251 RESID 92 (K): HA 4.884 4.884 5.488 -0.604 RESID 92 (K): CA 54.365 54.365 53.971 0.395 RESID 92 (K): CB 36.427 36.427 36.250 0.177 RESID 92 (K): H 9.160 9.160 9.017 0.143 RESID 93 (E): N 127.022 127.022 124.069 2.953 RESID 93 (E): HA 4.145 4.145 4.373 -0.228 RESID 93 (E): CA 56.227 56.227 56.503 -0.276 RESID 93 (E): CB 30.986 30.986 30.457 0.529 RESID 93 (E): H 8.525 8.525 9.082 -0.557 RESID 94 (S): N 120.676 120.676 121.075 -0.399 RESID 94 (S): HA 4.416 4.416 4.107 0.309 RESID 94 (S): CA 57.241 57.241 62.835 -5.594 RESID 94 (S): CB 63.634 63.634 63.412 0.222 RESID 94 (S): H 8.877 8.877 8.699 0.178 RESID 95 (K): HA 4.212 4.212 4.504 -0.292 RESID 95 (K): CA 56.036 56.036 57.729 -1.693 RESID 95 (K): CB 33.113 33.113 32.364 0.749 RESID 96 (Q): N 118.641 118.641 118.471 0.170 RESID 96 (Q): HA 4.140 4.140 4.452 -0.312 RESID 96 (Q): CA 56.338 56.338 55.155 1.183 RESID 96 (Q): CB 28.958 28.958 29.204 -0.246 RESID 96 (Q): H 8.335 8.335 8.072 0.263 RESID 97 (N): N 116.545 116.545 117.978 -1.433 RESID 97 (N): HA 4.511 4.511 4.496 0.015 RESID 97 (N): CA 53.163 53.163 53.139 0.024 RESID 97 (N): CB 38.370 38.370 39.146 -0.776 RESID 97 (N): H 8.199 8.199 7.838 0.361 RESID 98 (Y): N 119.134 119.134 122.158 -3.024 RESID 98 (Y): HA 4.482 4.482 4.287 0.195 RESID 98 (Y): CA 57.458 57.458 60.178 -2.720 RESID 98 (Y): CB 38.539 38.539 38.743 -0.204 RESID 98 (Y): H 7.918 7.918 8.593 -0.675 RESID 99 (Q): N 119.975 119.975 117.265 2.710 RESID 99 (Q): HA 4.440 4.440 4.656 -0.216 RESID 99 (Q): CA 53.092 53.092 52.847 0.245 RESID 99 (Q): CB 27.891 27.891 29.790 -1.899 RESID 99 (Q): H 7.992 7.992 7.757 0.235 RESID 100 (P): HA 4.294 4.294 4.204 0.090 RESID 100 (P): CA 62.415 62.415 62.501 -0.086 RESID 100 (P): CB 32.538 32.538 32.106 0.432 RESID 101 (D): N 120.964 120.964 121.745 -0.781 RESID 101 (D): HA 4.654 4.654 4.361 0.293 RESID 101 (D): CA 52.845 52.845 54.448 -1.603 RESID 101 (D): CB 42.316 42.316 41.308 1.008 RESID 101 (D): H 8.225 8.225 8.258 -0.033 RESID 102 (F): N 122.913 122.913 122.296 0.617 RESID 102 (F): HA 4.642 4.642 4.660 -0.018 RESID 102 (F): CA 57.341 57.341 58.187 -0.846 RESID 102 (F): CB 38.576 38.576 37.962 0.614 RESID 102 (F): H 9.014 9.014 8.169 0.845 RESID 103 (I): N 117.131 117.131 124.672 -7.541 RESID 103 (I): HA 4.464 4.464 3.725 0.739 RESID 103 (I): CA 60.346 60.346 64.111 -3.765 RESID 103 (I): CB 39.243 39.243 38.345 0.898 RESID 103 (I): H 8.765 8.765 8.524 0.241 RESID 104 (N): N 117.264 117.264 114.356 2.908 RESID 104 (N): HA 4.913 4.913 5.006 -0.093 RESID 104 (N): CA 52.710 52.710 52.798 -0.088 RESID 104 (N): CB 41.361 41.361 42.237 -0.876 RESID 104 (N): H 7.441 7.441 7.949 -0.508 RESID 105 (M): N 125.685 125.685 119.318 6.367 RESID 105 (M): HA 5.484 5.484 5.287 0.197 RESID 105 (M): CA 56.071 56.071 55.394 0.677 RESID 105 (M): CB 34.514 34.514 35.233 -0.718 RESID 105 (M): H 9.244 9.244 8.191 1.053 RESID 106 (Y): N 125.856 125.856 119.658 6.198 RESID 106 (Y): HA 5.438 5.438 5.333 0.105 RESID 106 (Y): CA 54.552 54.552 55.188 -0.636 RESID 106 (Y): CB 40.104 40.104 40.772 -0.668 RESID 106 (Y): H 8.893 8.893 8.890 0.003 RESID 107 (V): N 117.033 117.033 119.927 -2.894 RESID 107 (V): HA 4.957 4.957 4.766 0.191 RESID 107 (V): CA 60.008 60.008 60.965 -0.957 RESID 107 (V): CB 35.319 35.319 34.540 0.779 RESID 107 (V): H 9.041 9.041 9.383 -0.342 RESID 108 (D): N 129.995 129.995 128.586 1.409 RESID 108 (D): HA 5.240 5.240 4.979 0.261 RESID 108 (D): CA 52.975 52.975 52.045 0.930 RESID 108 (D): CB 42.245 42.245 42.702 -0.457 RESID 108 (D): H 9.382 9.382 9.321 0.061 RESID 109 (V): N 129.641 129.641 126.709 2.932 RESID 109 (V): HA 4.464 4.464 4.410 0.054 RESID 109 (V): CA 58.694 58.694 58.650 0.044 RESID 109 (V): CB 33.061 33.061 33.439 -0.378 RESID 109 (V): H 9.181 9.181 8.227 0.954 RESID 110 (P): HA 4.288 4.288 4.381 -0.093 RESID 110 (P): CA 64.107 64.107 63.951 0.156 RESID 110 (P): CB 31.557 31.557 32.257 -0.700 RESID 111 (G): N 112.873 112.873 110.430 2.443 RESID 111 (G): CA 44.872 44.872 45.406 -0.534 RESID 111 (G): H 8.839 8.839 8.758 0.081 RESID 112 (E): N 118.157 118.157 119.604 -1.447 RESID 112 (E): HA 4.858 4.858 4.608 0.250 RESID 112 (E): CA 52.732 52.732 54.662 -1.930 RESID 112 (E): CB 31.513 31.513 32.248 -0.735 RESID 112 (E): H 8.136 8.136 7.719 0.417 RESID 113 (K): N 121.944 121.944 121.618 0.326 RESID 113 (K): HA 4.208 4.208 4.316 -0.108 RESID 113 (K): CA 55.810 55.810 56.341 -0.531 RESID 113 (K): CB 32.157 32.157 32.903 -0.746 RESID 113 (K): H 8.847 8.847 8.507 0.340 RESID 114 (R): N 126.520 126.520 122.253 4.267 RESID 114 (R): HA 4.064 4.064 4.421 -0.357 RESID 114 (R): CA 57.914 57.914 56.224 1.690 RESID 114 (R): CB 30.627 30.627 30.201 0.426 RESID 114 (R): H 8.539 8.539 8.353 0.186 RESID 115 (Y): N 128.478 128.478 126.965 1.513 RESID 115 (Y): HA 4.671 4.671 4.821 -0.150 RESID 115 (Y): CA 56.519 56.519 56.863 -0.344 RESID 115 (Y): CB 40.193 40.193 41.535 -1.342 RESID 115 (Y): H 8.333 8.333 9.307 -0.974 RESID 116 (Y): N 127.101 127.101 127.948 -0.847 RESID 116 (Y): HA 4.553 4.553 4.703 -0.150 RESID 116 (Y): CA 58.502 58.502 57.932 0.570 RESID 116 (Y): CB 38.842 38.842 37.614 1.228 RESID 116 (Y): H 8.740 8.740 8.729 0.011 RESID 117 (L): N 125.574 125.574 126.741 -1.167 RESID 117 (L): HA 4.394 4.394 4.272 0.122 RESID 117 (L): CA 57.384 57.384 56.825 0.559 RESID 117 (L): CB 43.272 43.272 42.961 0.311 RESID 117 (L): H 8.427 8.427 8.580 -0.153 RESID 118 (I): N 118.478 118.478 118.797 -0.319 RESID 118 (I): HA 4.199 4.199 4.253 -0.054 RESID 118 (I): CA 60.074 60.074 60.310 -0.236 RESID 118 (I): CB 40.895 40.895 40.066 0.829 RESID 118 (I): H 7.983 7.983 8.053 -0.070 RESID 119 (K): N 127.589 127.589 128.400 -0.811 RESID 119 (K): HA 4.778 4.778 4.722 0.056 RESID 119 (K): CA 53.232 53.232 52.640 0.592 RESID 119 (K): CB 32.581 32.581 31.274 1.307 RESID 119 (K): H 8.550 8.550 8.554 -0.004 RESID 120 (P): HA 4.534 4.534 4.951 -0.417 RESID 120 (P): CA 62.395 62.395 62.033 0.362 RESID 120 (P): CB 32.059 32.059 32.678 -0.619 RESID 121 (K): N 122.191 122.191 119.788 2.403 RESID 121 (K): HA 4.136 4.136 4.044 0.092 RESID 121 (K): CA 55.840 55.840 58.183 -2.343 RESID 121 (K): CB 33.162 33.162 32.557 0.605 RESID 121 (K): H 8.406 8.406 8.437 -0.031 RESID 122 (L): N 122.972 122.972 117.698 5.274 RESID 122 (L): HA 4.219 4.219 4.036 0.183 RESID 122 (L): CA 54.494 54.494 55.944 -1.450 RESID 122 (L): CB 41.990 41.990 41.634 0.356 RESID 122 (L): H 8.158 8.158 8.033 0.125 RESID 123 (H): N 121.608 121.608 113.606 8.002 RESID 123 (H): HA 4.776 4.776 4.823 -0.047 RESID 123 (H): CA 53.651 53.651 54.056 -0.405 RESID 123 (H): CB 30.145 30.145 29.013 1.132 RESID 123 (H): H 8.172 8.172 7.883 0.289 RESID 124 (P): HA 4.085 4.085 4.210 -0.125 RESID 124 (P): CA 62.119 62.119 64.852 -2.733 RESID 124 (P): CB 33.900 33.900 32.255 1.645 RESID 125 (V): N 120.758 120.758 113.788 6.970 RESID 125 (V): HA 4.085 4.085 4.278 -0.193 RESID 125 (V): CA 61.791 61.791 62.163 -0.372 RESID 125 (V): CB 32.635 32.635 31.927 0.708 RESID 125 (V): H 8.361 8.361 7.867 0.494 RESID 126 (S): N 119.450 119.450 119.073 0.377 RESID 126 (S): HA 4.417 4.417 4.500 -0.083 RESID 126 (S): CA 57.522 57.522 59.512 -1.990 RESID 126 (S): CB 63.634 63.634 63.606 0.028 RESID 126 (S): H 8.323 8.323 8.140 0.183 N HA C CA CB H RESID 3 (M): -1.532 0.125 ----- -0.648 2.352 -0.282 RESID 4 (G): 0.687 ----- ----- -0.834 ----- 0.363 RESID 5 (S): ----- 0.294 ----- -0.820 2.858 ----- RESID 6 (G): ----- ----- ----- -1.363 ----- ----- RESID 7 (D): 2.726 -0.108 ----- -0.606 0.978 0.012 RESID 8 (T): -0.787 -0.185 ----- -0.778 -0.134 0.115 RESID 9 (Q): -1.320 -0.319 ----- -0.829 -0.599 -0.953 RESID 10 (L): 0.012 -0.271 ----- -0.198 0.191 -1.482 RESID 11 (F): -3.720 -0.267 ----- -1.569 -0.261 -1.346 RESID 12 (N): -1.231 -0.191 ----- -0.789 -0.342 -0.444 RESID 13 (R): -1.344 -0.062 ----- -1.020 1.532 -0.835 RESID 14 (A): 0.332 0.007 ----- 0.048 0.780 -0.419 RESID 15 (V): -0.080 -0.280 ----- 0.316 -0.472 0.038 RESID 16 (S): -2.336 0.068 ----- -1.320 -0.394 -0.783 RESID 17 (M): -2.326 -0.182 ----- -0.502 0.773 -0.252 RESID 18 (V): 4.149 -0.417 ----- 0.905 0.030 -0.137 RESID 19 (E): -7.095 -0.340 ----- -1.474 0.057 -0.267 RESID 20 (K): 0.375 -0.132 ----- 1.445 0.986 -0.815 RESID 21 (N): -0.179 0.040 ----- 0.882 0.958 -0.185 RESID 22 (K): 0.397 -0.164 ----- -0.419 0.901 0.279 RESID 23 (D): -0.079 -0.114 ----- -0.435 -1.124 -0.377 RESID 24 (I): 1.223 -0.121 ----- -2.088 -2.216 0.214 RESID 25 (R): -2.152 -0.044 ----- 0.061 0.252 -0.677 RESID 26 (S): -2.834 0.208 ----- -1.185 -0.792 -0.582 RESID 27 (L): 3.544 -0.027 ----- 0.244 0.565 0.369 RESID 28 (L): 0.778 -0.318 ----- -1.361 0.717 -0.419 RESID 29 (Q): 3.152 -0.047 ----- -0.902 0.069 -0.261 RESID 30 (C): -4.848 -0.008 ----- 1.469 2.009 -0.999 RESID 31 (D): 1.329 -0.183 ----- -1.222 -4.301 1.294 RESID 32 (D): -1.343 0.406 ----- -1.934 0.720 -1.066 RESID 33 (G): -3.266 ----- ----- -0.104 ----- -1.185 RESID 34 (I): ----- 0.003 ----- -0.803 -0.679 ----- RESID 35 (T): -1.093 -0.198 ----- 0.578 0.011 0.067 RESID 36 (G): 0.250 ----- ----- -0.438 ----- 0.122 RESID 37 (K): -1.657 -0.123 ----- -0.581 -0.410 -0.109 RESID 38 (E): 1.923 -0.490 ----- 1.497 -1.734 -0.496 RESID 39 (R): 6.306 -0.154 ----- 0.329 -0.835 0.453 RESID 40 (L): 2.218 -0.065 ----- -1.458 -0.457 0.153 RESID 41 (K): -2.133 -0.092 ----- -0.048 -1.556 0.079 RESID 42 (A): -1.593 0.215 ----- -0.403 0.403 -0.058 RESID 43 (Y): -2.528 -0.096 ----- -0.128 -1.344 -0.894 RESID 44 (G): -0.366 ----- ----- 0.536 ----- -0.133 RESID 45 (E): -6.157 0.282 ----- -0.969 1.120 -0.430 RESID 46 (L): 1.385 0.640 ----- -2.293 0.791 0.247 RESID 47 (I): 12.668 -0.011 ----- 0.257 1.599 0.937 RESID 48 (T): 2.413 0.447 ----- -3.957 0.455 0.632 RESID 49 (N): 2.430 -0.122 ----- -0.642 -1.403 -0.076 RESID 50 (D): 1.462 -0.168 ----- -1.552 0.228 -0.203 RESID 51 (K): 1.477 -0.144 ----- -1.781 -1.017 0.269 RESID 52 (W): 3.720 -0.407 ----- -2.022 -1.297 -0.544 RESID 53 (T): 4.690 -0.086 ----- 0.151 1.281 -0.415 RESID 54 (R): -0.202 0.119 ----- -2.339 0.619 0.615 RESID 55 (N): 0.847 0.228 ----- -2.543 0.184 -0.363 RESID 56 (R): 3.520 -0.279 ----- 0.622 -0.183 -0.090 RESID 57 (P): ----- -0.383 ----- 0.818 -0.924 ----- RESID 58 (I): 1.678 0.066 ----- -2.076 1.423 -0.184 RESID 59 (V): 3.851 -0.293 ----- 0.329 -0.097 -0.237 RESID 60 (S): 5.965 -0.553 ----- -0.145 -1.548 0.117 RESID 61 (T): 1.948 0.126 ----- -0.035 0.669 0.409 RESID 62 (K): 2.650 0.569 ----- 0.040 1.884 0.389 RESID 63 (K): -3.667 -0.078 ----- -0.443 1.160 0.283 RESID 64 (L): -1.802 -0.116 ----- -0.067 -0.710 0.012 RESID 65 (D): -3.274 -0.450 ----- -0.559 -2.251 0.033 RESID 66 (K): -1.721 0.083 ----- -0.755 -0.339 -0.354 RESID 67 (E): -0.235 0.151 ----- -1.085 0.005 -0.047 RESID 68 (G): 0.483 ----- ----- -0.251 ----- -0.327 RESID 69 (R): 1.040 -0.377 ----- 0.369 -0.361 0.905 RESID 70 (T): -0.610 -0.465 ----- 2.081 -0.381 0.528 RESID 71 (H): 0.242 0.435 ----- -1.577 0.455 -0.314 RESID 72 (H): -5.919 -0.272 ----- -0.200 3.212 -0.490 RESID 73 (Y): -3.983 0.378 ----- -1.700 -0.401 0.838 RESID 74 (M): -0.711 -0.576 ----- 0.342 1.357 -0.715 RESID 75 (R): -1.651 0.087 ----- -1.345 1.526 -0.057 RESID 76 (F): -2.551 -0.417 ----- -0.372 -1.939 -0.309 RESID 77 (H): -1.427 -0.106 ----- -0.728 -1.545 -0.119 RESID 78 (V): -3.252 -0.174 ----- 0.598 -0.815 -1.474 RESID 79 (E): 2.569 0.374 ----- -1.082 1.752 -0.051 RESID 80 (S): 1.164 -0.023 ----- -2.599 3.566 0.091 RESID 81 (K): -0.405 -0.175 ----- 0.443 -0.790 1.634 RESID 82 (K): 0.158 -0.059 ----- 0.206 1.870 -0.071 RESID 83 (K): -0.078 0.054 ----- -1.107 2.802 0.137 RESID 84 (I): -2.209 -0.281 ----- 0.089 0.573 -0.673 RESID 85 (A): -2.258 -0.008 ----- -0.287 1.029 -0.056 RESID 86 (L): 1.410 0.445 ----- 0.367 -0.803 -0.442 RESID 87 (V): 1.465 -0.128 ----- -0.371 -1.593 -0.061 RESID 88 (H): -3.209 -0.157 ----- 1.176 1.754 -0.917 RESID 89 (L): -7.124 -0.060 ----- -1.084 -0.148 -0.914 RESID 90 (E): -3.916 -0.523 ----- -1.063 -0.699 -0.725 RESID 91 (A): 1.419 -0.110 ----- -0.982 -0.122 0.088 RESID 92 (K): 2.251 -0.604 ----- 0.395 0.177 0.143 RESID 93 (E): 2.953 -0.228 ----- -0.276 0.529 -0.557 RESID 94 (S): -0.399 0.309 ----- -5.594 0.222 0.178 RESID 95 (K): ----- -0.292 ----- -1.693 0.749 ----- RESID 96 (Q): 0.170 -0.312 ----- 1.183 -0.246 0.263 RESID 97 (N): -1.433 0.015 ----- 0.024 -0.776 0.361 RESID 98 (Y): -3.024 0.195 ----- -2.720 -0.204 -0.675 RESID 99 (Q): 2.710 -0.216 ----- 0.245 -1.899 0.235 RESID 100 (P): ----- 0.090 ----- -0.086 0.432 ----- RESID 101 (D): -0.781 0.293 ----- -1.603 1.008 -0.033 RESID 102 (F): 0.617 -0.018 ----- -0.846 0.614 0.845 RESID 103 (I): -7.541 0.739 ----- -3.765 0.898 0.241 RESID 104 (N): 2.908 -0.093 ----- -0.088 -0.876 -0.508 RESID 105 (M): 6.367 0.197 ----- 0.677 -0.718 1.053 RESID 106 (Y): 6.198 0.105 ----- -0.636 -0.668 0.003 RESID 107 (V): -2.894 0.191 ----- -0.957 0.779 -0.342 RESID 108 (D): 1.409 0.261 ----- 0.930 -0.457 0.061 RESID 109 (V): 2.932 0.054 ----- 0.044 -0.378 0.954 RESID 110 (P): ----- -0.093 ----- 0.156 -0.700 ----- RESID 111 (G): 2.443 ----- ----- -0.534 ----- 0.081 RESID 112 (E): -1.447 0.250 ----- -1.930 -0.735 0.417 RESID 113 (K): 0.326 -0.108 ----- -0.531 -0.746 0.340 RESID 114 (R): 4.267 -0.357 ----- 1.690 0.426 0.186 RESID 115 (Y): 1.513 -0.150 ----- -0.344 -1.342 -0.974 RESID 116 (Y): -0.847 -0.150 ----- 0.570 1.228 0.011 RESID 117 (L): -1.167 0.122 ----- 0.559 0.311 -0.153 RESID 118 (I): -0.319 -0.054 ----- -0.236 0.829 -0.070 RESID 119 (K): -0.811 0.056 ----- 0.592 1.307 -0.004 RESID 120 (P): ----- -0.417 ----- 0.362 -0.619 ----- RESID 121 (K): 2.403 0.092 ----- -2.343 0.605 -0.031 RESID 122 (L): 5.274 0.183 ----- -1.450 0.356 0.125 RESID 123 (H): 8.002 -0.047 ----- -0.405 1.132 0.289 RESID 124 (P): ----- -0.125 ----- -2.733 1.645 ----- RESID 125 (V): 6.970 -0.193 ----- -0.372 0.708 0.494 RESID 126 (S): 0.377 -0.083 ----- -1.990 0.028 0.183 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 116 Average Difference: -0.173 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 132 Average Difference: 0.029 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 125 Average Difference: 0.574 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 118 Average Difference: -0.135 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 116 Average Difference: 0.104 +/- 0.551 ppm