For BMRB entry 25888: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.352 -1.303 RESID 4 (S): N 117.200 117.200 112.122 5.078 RESID 4 (S): CA 58.033 58.033 59.190 -1.157 RESID 4 (S): H 8.517 8.517 8.505 0.012 RESID 5 (S): N 117.200 117.200 110.343 6.857 RESID 5 (S): CA 57.862 57.862 58.132 -0.270 RESID 5 (S): H 8.360 8.360 7.778 0.582 RESID 6 (D): N 122.367 122.367 119.951 2.416 RESID 6 (D): CA 53.834 53.834 53.768 0.066 RESID 6 (D): H 8.319 8.319 8.343 -0.024 RESID 7 (K): N 120.499 120.499 119.693 0.806 RESID 7 (K): CA 55.812 55.812 56.074 -0.262 RESID 7 (K): H 8.147 8.147 7.843 0.304 RESID 8 (L): N 123.053 123.053 121.556 1.497 RESID 8 (L): CA 55.461 55.461 55.496 -0.035 RESID 8 (L): H 8.763 8.763 8.756 0.007 RESID 9 (Y): N 110.539 110.539 115.938 -5.399 RESID 9 (Y): CA 53.925 53.925 56.174 -2.249 RESID 9 (Y): H 6.704 6.704 7.426 -0.722 RESID 10 (R): N 120.781 120.781 120.511 0.270 RESID 10 (R): CA 54.084 54.084 54.753 -0.669 RESID 10 (R): H 8.290 8.290 8.817 -0.527 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.644 -1.550 RESID 11 (V): H 8.878 8.878 8.775 0.103 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.370 0.025 RESID 13 (Y): N 118.383 118.383 120.282 -1.899 RESID 13 (Y): CA 56.812 56.812 57.440 -0.628 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.359 -1.777 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.009 3.785 RESID 16 (S): CA 56.576 56.576 56.539 0.036 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.697 2.281 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.278 -0.098 RESID 18 (R): H 8.473 8.473 7.579 0.894 RESID 19 (A): N 123.894 123.894 122.933 0.961 RESID 19 (A): CA 51.704 51.704 52.216 -0.512 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.962 -1.270 RESID 20 (S): CA 56.681 56.681 56.605 0.076 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.228 0.045 RESID 21 (C): CA 57.694 57.694 59.459 -1.765 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.220 -1.033 RESID 22 (K): CA 55.880 55.880 57.607 -1.727 RESID 22 (K): H 8.556 8.556 8.155 0.401 RESID 23 (K): N 121.212 121.212 119.133 2.079 RESID 23 (K): CA 57.076 57.076 58.064 -0.988 RESID 23 (K): H 8.954 8.954 7.879 1.075 RESID 24 (C): N 116.990 116.990 116.894 0.096 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.143 0.016 RESID 25 (S): N 116.069 116.069 113.928 2.141 RESID 25 (S): CA 61.034 61.034 60.215 0.820 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.479 -1.879 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.791 0.042 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.555 3.040 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.177 0.402 RESID 30 (K): N 125.063 125.063 123.408 1.655 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.689 1.057 RESID 32 (S): CA 58.427 58.427 58.360 0.067 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.542 -2.445 RESID 33 (L): CA 55.794 55.794 55.417 0.377 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.469 0.119 RESID 34 (R): CA 53.495 53.495 54.084 -0.589 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.339 -0.732 RESID 35 (M): CA 53.003 53.003 54.386 -1.383 RESID 35 (M): H 8.521 8.521 8.653 -0.132 RESID 36 (A): N 123.494 123.494 122.080 1.414 RESID 36 (A): CA 49.299 49.299 50.034 -0.735 RESID 36 (A): H 9.440 9.440 8.806 0.634 RESID 37 (I): N 116.136 116.136 122.280 -6.144 RESID 37 (I): CA 59.805 59.805 59.836 -0.031 RESID 37 (I): H 7.849 7.849 8.059 -0.210 RESID 38 (M): N 125.094 125.094 129.274 -4.180 RESID 38 (M): CA 52.292 52.292 56.173 -3.881 RESID 38 (M): H 8.242 8.242 8.457 -0.215 RESID 39 (V): N 121.400 121.400 118.650 2.750 RESID 39 (V): CA 59.383 59.383 59.902 -0.519 RESID 39 (V): H 8.523 8.523 8.005 0.518 RESID 40 (Q): N 123.935 123.935 125.651 -1.716 RESID 40 (Q): CA 55.578 55.578 55.884 -0.306 RESID 40 (Q): H 8.402 8.402 8.663 -0.261 RESID 42 (P): CA 62.881 62.881 64.125 -1.244 RESID 43 (M): N 116.094 116.094 116.751 -0.657 RESID 43 (M): CA 55.596 55.596 55.806 -0.210 RESID 43 (M): H 8.014 8.014 7.774 0.240 RESID 44 (F): N 115.285 115.285 114.077 1.208 RESID 44 (F): CA 54.826 54.826 56.090 -1.264 RESID 44 (F): H 7.038 7.038 7.009 0.029 RESID 45 (D): N 118.794 118.794 122.435 -3.641 RESID 45 (D): CA 53.162 53.162 55.114 -1.952 RESID 45 (D): H 8.373 8.373 8.639 -0.266 RESID 46 (G): N 110.990 110.990 110.807 0.183 RESID 46 (G): CA 44.234 44.234 44.667 -0.433 RESID 46 (G): H 7.382 7.382 7.989 -0.607 RESID 47 (K): N 116.894 116.894 121.553 -4.659 RESID 47 (K): CA 54.030 54.030 54.427 -0.397 RESID 47 (K): H 8.049 8.049 8.240 -0.191 RESID 48 (V): N 116.436 116.436 123.304 -6.868 RESID 48 (V): CA 56.703 56.703 58.334 -1.631 RESID 48 (V): H 8.920 8.920 8.755 0.165 RESID 49 (P): CA 61.596 61.596 61.337 0.259 RESID 50 (H): N 124.294 124.294 123.076 1.218 RESID 50 (H): CA 53.907 53.907 55.084 -1.177 RESID 50 (H): H 8.678 8.678 7.615 1.063 RESID 51 (W): N 121.479 121.479 124.444 -2.965 RESID 51 (W): CA 57.129 57.129 56.814 0.315 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.654 -1.491 RESID 52 (Y): CA 56.066 56.066 57.393 -1.327 RESID 52 (Y): H 9.313 9.313 9.195 0.118 RESID 53 (H): N 118.763 118.763 120.705 -1.942 RESID 53 (H): CA 59.604 59.604 58.153 1.451 RESID 53 (H): H 8.838 8.838 8.422 0.416 RESID 54 (F): N 123.038 123.038 124.320 -1.282 RESID 54 (F): CA 63.458 63.458 62.479 0.979 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.967 -5.989 RESID 55 (S): CA 61.219 61.219 61.686 -0.467 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.581 -1.842 RESID 56 (C): CA 62.790 62.790 62.270 0.520 RESID 56 (C): H 7.016 7.016 8.307 -1.291 RESID 57 (F): N 117.761 117.761 121.686 -3.925 RESID 57 (F): CA 60.929 60.929 61.669 -0.739 RESID 57 (F): H 8.017 8.017 8.141 -0.124 RESID 58 (W): N 114.702 114.702 114.343 0.359 RESID 58 (W): CA 56.453 56.453 57.901 -1.448 RESID 58 (W): H 6.496 6.496 7.578 -1.082 RESID 59 (K): N 117.393 117.393 119.543 -2.150 RESID 59 (K): CA 56.514 56.514 58.089 -1.575 RESID 59 (K): H 7.539 7.539 7.698 -0.159 RESID 60 (V): N 114.682 114.682 117.455 -2.773 RESID 60 (V): CA 62.105 62.105 62.472 -0.367 RESID 60 (V): H 7.072 7.072 7.371 -0.299 RESID 61 (G): N 105.827 105.827 106.925 -1.098 RESID 61 (G): CA 45.394 45.394 44.569 0.825 RESID 61 (G): H 7.428 7.428 7.340 0.088 RESID 62 (H): N 119.294 119.294 120.596 -1.302 RESID 62 (H): CA 55.540 55.540 55.822 -0.282 RESID 62 (H): H 7.560 7.560 7.277 0.283 RESID 63 (S): N 116.800 116.800 117.576 -0.776 RESID 63 (S): CA 57.052 57.052 57.062 -0.010 RESID 63 (S): H 8.374 8.374 8.408 -0.034 RESID 64 (I): N 125.724 125.724 122.130 3.594 RESID 64 (I): CA 60.192 60.192 60.833 -0.641 RESID 64 (I): H 8.765 8.765 8.712 0.053 RESID 65 (R): N 126.352 126.352 125.799 0.553 RESID 65 (R): CA 56.787 56.787 56.804 -0.017 RESID 65 (R): H 8.989 8.989 8.755 0.234 RESID 66 (H): N 115.852 115.852 116.986 -1.134 RESID 66 (H): CA 51.801 51.801 52.640 -0.839 RESID 66 (H): H 8.828 8.828 7.823 1.005 RESID 67 (P): CA 65.218 65.218 65.331 -0.113 RESID 68 (D): N 110.757 110.757 116.363 -5.606 RESID 68 (D): CA 54.924 54.924 56.331 -1.407 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.383 1.239 RESID 69 (V): CA 62.228 62.228 63.596 -1.368 RESID 69 (V): H 7.165 7.165 7.180 -0.015 RESID 70 (E): N 115.759 115.759 119.396 -3.637 RESID 70 (E): CA 57.436 57.436 57.751 -0.315 RESID 70 (E): H 7.841 7.841 7.904 -0.063 RESID 71 (V): N 117.015 117.015 118.884 -1.869 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.905 -0.098 RESID 72 (D): N 131.432 131.432 128.666 2.766 RESID 72 (D): CA 55.707 55.707 55.206 0.501 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.512 -0.566 RESID 73 (G): CA 44.920 44.920 46.130 -1.210 RESID 73 (G): H 8.675 8.675 8.755 -0.080 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.678 -3.524 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.839 -0.153 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.931 -1.696 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.747 -0.741 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.434 0.184 RESID 79 (W): N 124.564 124.564 124.724 -0.160 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.135 2.141 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.632 -3.889 RESID 83 (Q): CA 57.550 57.550 58.093 -0.543 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.431 -1.379 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.470 -2.249 RESID 86 (K): CA 60.312 60.312 60.244 0.068 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 119.012 -1.490 RESID 87 (K): CA 58.507 58.507 59.664 -1.157 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.829 0.188 RESID 88 (T): CA 66.081 66.081 65.862 0.219 RESID 88 (T): H 7.837 7.837 8.099 -0.262 RESID 89 (A): N 123.210 123.210 121.336 1.874 RESID 89 (A): CA 54.197 54.197 54.232 -0.035 RESID 89 (A): H 7.830 7.830 7.580 0.250 RESID 90 (E): N 116.765 116.765 118.050 -1.285 RESID 90 (E): CA 57.866 57.866 58.032 -0.166 RESID 90 (E): H 7.712 7.712 7.534 0.178 RESID 91 (A): N 120.568 120.568 123.051 -2.483 RESID 91 (A): CA 52.512 52.512 52.920 -0.408 RESID 91 (A): H 7.473 7.473 7.826 -0.353 RESID 92 (G): N 106.372 106.372 109.946 -3.574 RESID 92 (G): CA 45.200 45.200 44.388 0.812 RESID 92 (G): H 7.896 7.896 8.372 -0.476 RESID 93 (G): N 106.355 106.355 110.740 -4.385 RESID 93 (G): CA 44.404 44.404 44.735 -0.331 RESID 93 (G): H 7.772 7.772 8.070 -0.298 RESID 94 (V): N 118.147 118.147 118.602 -0.455 RESID 94 (V): CA 61.921 61.921 62.046 -0.125 RESID 94 (V): H 7.838 7.838 8.172 -0.334 RESID 95 (T): N 116.905 116.905 122.487 -5.582 RESID 95 (T): CA 61.544 61.544 63.308 -1.764 RESID 95 (T): H 8.147 8.147 8.195 -0.048 RESID 96 (G): N 110.815 110.815 113.927 -3.112 RESID 96 (G): CA 44.858 44.858 45.007 -0.148 RESID 96 (G): H 8.318 8.318 8.482 -0.164 RESID 97 (K): N 120.781 120.781 117.904 2.877 RESID 97 (K): CA 55.966 55.966 56.098 -0.132 RESID 97 (K): H 8.245 8.245 8.485 -0.240 RESID 98 (G): N 109.911 109.911 108.109 1.802 RESID 98 (G): CA 45.016 45.016 45.596 -0.580 RESID 98 (G): H 8.485 8.485 8.097 0.388 RESID 99 (Q): N 119.745 119.745 118.159 1.586 RESID 99 (Q): CA 55.478 55.478 56.008 -0.530 RESID 99 (Q): H 8.291 8.291 8.497 -0.206 RESID 100 (D): N 120.767 120.767 120.905 -0.138 RESID 100 (D): CA 54.258 54.258 54.284 -0.026 RESID 100 (D): H 8.372 8.372 8.225 0.147 RESID 101 (G): N 108.642 108.642 108.936 -0.294 RESID 101 (G): CA 45.087 45.087 45.030 0.057 RESID 101 (G): H 8.273 8.273 8.317 -0.044 RESID 102 (I): N 119.653 119.653 120.140 -0.487 RESID 102 (I): CA 61.114 61.114 61.561 -0.447 RESID 102 (I): H 7.990 7.990 8.395 -0.405 RESID 103 (G): N 112.288 112.288 109.104 3.184 RESID 103 (G): CA 44.990 44.990 44.576 0.414 RESID 103 (G): H 8.517 8.517 7.988 0.529 RESID 104 (S): N 115.552 115.552 115.716 -0.164 RESID 104 (S): CA 58.120 58.120 57.778 0.342 RESID 104 (S): H 8.163 8.163 8.146 0.017 RESID 105 (K): N 122.601 122.601 122.954 -0.353 RESID 105 (K): CA 56.058 56.058 57.272 -1.214 RESID 105 (K): H 8.337 8.337 8.600 -0.263 RESID 106 (A): N 124.219 124.219 121.790 2.429 RESID 106 (A): CA 52.213 52.213 51.910 0.303 RESID 106 (A): H 8.153 8.153 8.083 0.070 RESID 107 (E): N 119.472 119.472 121.116 -1.644 RESID 107 (E): CA 55.794 55.794 56.362 -0.569 RESID 107 (E): H 8.239 8.239 8.442 -0.203 RESID 108 (K): N 123.677 123.677 122.374 1.303 RESID 108 (K): CA 56.383 56.383 56.357 0.026 RESID 108 (K): H 8.605 8.605 8.629 -0.024 RESID 109 (T): N 115.958 115.958 113.606 2.352 RESID 109 (T): CA 62.041 62.041 61.653 0.388 RESID 109 (T): H 8.021 8.021 7.671 0.350 RESID 110 (L): N 127.056 127.056 127.125 -0.069 RESID 110 (L): CA 54.258 54.258 55.102 -0.844 RESID 110 (L): H 8.920 8.920 8.256 0.664 RESID 111 (G): N 106.863 106.863 108.792 -1.929 RESID 111 (G): CA 45.622 45.622 45.444 0.178 RESID 111 (G): H 8.418 8.418 8.627 -0.209 RESID 112 (D): N 115.365 115.365 118.508 -3.143 RESID 112 (D): CA 53.565 53.565 54.232 -0.667 RESID 112 (D): H 8.680 8.680 8.347 0.333 RESID 113 (F): N 115.749 115.749 117.830 -2.081 RESID 113 (F): CA 56.112 56.112 56.326 -0.214 RESID 113 (F): H 7.232 7.232 7.546 -0.314 RESID 114 (A): N 123.603 123.603 124.574 -0.971 RESID 114 (A): CA 50.537 50.537 50.355 0.182 RESID 114 (A): H 8.392 8.392 8.801 -0.409 RESID 115 (A): N 118.473 118.473 122.521 -4.048 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.101 -6.254 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.101 -0.349 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.329 -1.743 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.466 3.884 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.377 0.155 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.730 3.664 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.618 0.776 RESID 126 (K): CA 55.136 55.136 56.501 -1.365 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.460 4.134 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.659 1.495 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.433 -0.137 RESID 129 (M): CA 56.505 56.505 56.616 -0.111 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.698 -1.164 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.736 -3.264 RESID 131 (K): CA 56.014 56.014 56.889 -0.875 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.673 -2.432 RESID 132 (I): CA 60.376 60.376 60.898 -0.522 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.119 1.079 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.437 -1.226 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.879 -2.680 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.087 -0.451 RESID 137 (V): CA 64.089 64.089 63.608 0.481 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.576 -3.106 RESID 138 (R): CA 53.214 53.214 54.204 -0.990 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.758 -0.143 RESID 139 (L): CA 52.424 52.424 53.142 -0.718 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.612 3.154 RESID 140 (S): CA 54.504 54.504 57.190 -2.686 RESID 140 (S): H 9.278 9.278 8.729 0.549 RESID 141 (K): N 118.714 118.714 124.586 -5.872 RESID 141 (K): CA 54.680 54.680 54.383 0.297 RESID 141 (K): H 7.840 7.840 8.120 -0.280 RESID 142 (K): N 126.494 126.494 125.148 1.346 RESID 142 (K): CA 54.522 54.522 57.015 -2.493 RESID 142 (K): H 8.063 8.063 8.163 -0.100 RESID 143 (M): N 119.894 119.894 122.913 -3.019 RESID 143 (M): CA 54.675 54.675 54.971 -0.296 RESID 143 (M): H 8.804 8.804 8.561 0.243 RESID 144 (V): N 122.028 122.028 122.983 -0.955 RESID 144 (V): CA 61.645 61.645 61.307 0.338 RESID 144 (V): H 8.193 8.193 8.297 -0.104 RESID 145 (D): N 131.694 131.694 127.255 4.439 RESID 145 (D): CA 50.326 50.326 50.437 -0.111 RESID 145 (D): H 9.811 9.811 8.673 1.138 RESID 146 (P): HA 4.108 4.108 4.289 -0.181 RESID 146 (P): CA 64.107 64.107 64.150 -0.043 RESID 147 (E): N 115.294 115.294 117.935 -2.641 RESID 147 (E): CA 56.541 56.541 57.571 -1.030 RESID 147 (E): H 8.320 8.320 8.382 -0.062 RESID 148 (K): N 117.929 117.929 118.990 -1.061 RESID 148 (K): CA 53.097 53.097 52.975 0.122 RESID 148 (K): H 7.660 7.660 7.418 0.242 RESID 149 (P): HA 4.233 4.233 4.328 -0.095 RESID 149 (P): CA 64.886 64.886 64.556 0.330 RESID 150 (Q): N 119.531 119.531 115.132 4.399 RESID 150 (Q): CA 56.883 56.883 57.428 -0.545 RESID 150 (Q): H 9.378 9.378 8.435 0.943 RESID 151 (L): N 117.441 117.441 118.619 -1.178 RESID 151 (L): CA 54.333 54.333 55.798 -1.465 RESID 151 (L): H 7.142 7.142 7.465 -0.323 RESID 152 (G): N 103.991 103.991 104.101 -0.110 RESID 152 (G): CA 44.272 44.272 44.606 -0.334 RESID 152 (G): H 7.441 7.441 7.460 -0.019 RESID 153 (M): N 120.094 120.094 120.823 -0.729 RESID 153 (M): CA 55.456 55.456 55.916 -0.460 RESID 153 (M): H 8.224 8.224 8.309 -0.085 RESID 154 (I): N 121.419 121.419 125.432 -4.013 RESID 154 (I): CA 58.867 58.867 59.339 -0.472 RESID 154 (I): H 8.168 8.168 8.613 -0.445 RESID 155 (D): N 118.739 118.739 127.901 -9.162 RESID 155 (D): CA 55.803 55.803 54.546 1.257 RESID 155 (D): H 7.966 7.966 8.574 -0.608 RESID 156 (R): N 123.603 123.603 124.286 -0.683 RESID 156 (R): CA 54.689 54.689 55.027 -0.338 RESID 156 (R): H 7.803 7.803 8.147 -0.344 RESID 157 (W): N 122.394 122.394 125.926 -3.532 RESID 157 (W): CA 56.769 56.769 56.437 0.332 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.354 0.046 RESID 158 (Y): CA 56.389 56.389 57.864 -1.475 RESID 158 (Y): H 9.752 9.752 9.091 0.661 RESID 159 (H): N 120.603 120.603 121.432 -0.829 RESID 159 (H): CA 57.330 57.330 55.437 1.893 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.624 0.583 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.022 2.813 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.637 0.022 RESID 164 (V): N 115.858 115.858 119.584 -3.726 RESID 164 (V): CA 66.673 66.673 66.604 0.069 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.725 -1.252 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.714 -0.065 RESID 166 (N): CA 52.635 52.635 52.687 -0.052 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.122 0.359 RESID 167 (R): H 7.119 7.119 7.510 -0.391 RESID 168 (E): N 118.509 118.509 119.524 -1.015 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 119.978 2.761 RESID 169 (E): CA 58.892 58.892 58.286 0.606 RESID 169 (E): H 8.395 8.395 8.485 -0.090 RESID 170 (L): N 115.955 115.955 116.579 -0.624 RESID 170 (L): CA 54.925 54.925 54.748 0.177 RESID 170 (L): H 7.761 7.761 7.736 0.025 RESID 171 (G): N 106.618 106.618 106.477 0.141 RESID 171 (G): CA 45.188 45.188 45.688 -0.500 RESID 171 (G): H 7.734 7.734 7.726 0.009 RESID 172 (F): N 123.738 123.738 121.322 2.416 RESID 172 (F): CA 57.734 57.734 56.084 1.650 RESID 172 (F): H 8.125 8.125 8.193 -0.068 RESID 173 (R): N 126.794 126.794 125.250 1.544 RESID 173 (R): CA 55.154 55.154 55.999 -0.845 RESID 173 (R): H 5.925 5.925 7.578 -1.653 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.249 -0.086 RESID 175 (E): N 112.619 112.619 116.932 -4.313 RESID 175 (E): CA 56.944 56.944 56.892 0.052 RESID 175 (E): H 8.966 8.966 8.606 0.360 RESID 176 (Y): N 122.386 122.386 119.466 2.920 RESID 176 (Y): CA 52.993 52.993 58.774 -5.781 RESID 176 (Y): H 7.514 7.514 7.070 0.444 RESID 177 (S): N 112.252 112.252 116.558 -4.306 RESID 177 (S): CA 55.415 55.415 56.043 -0.628 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.348 -2.451 RESID 178 (A): CA 53.959 53.959 55.362 -1.403 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.068 -4.705 RESID 179 (S): CA 58.892 58.892 59.764 -0.872 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.266 -0.926 RESID 180 (Q): CA 55.953 55.953 55.748 0.205 RESID 180 (Q): H 7.598 7.598 7.265 0.333 RESID 181 (L): N 119.508 119.508 121.461 -1.953 RESID 181 (L): CA 55.136 55.136 55.267 -0.131 RESID 181 (L): H 7.652 7.652 7.488 0.164 RESID 182 (K): N 128.519 128.519 125.103 3.416 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.729 0.359 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.307 -0.480 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.541 -6.888 RESID 185 (S): CA 60.578 60.578 61.409 -0.831 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.983 -1.145 RESID 186 (L): CA 54.698 54.698 54.436 0.262 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.092 -1.293 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.071 -1.819 RESID 188 (A): CA 51.748 51.748 52.147 -0.399 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.804 1.135 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.279 -0.698 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.687 -3.887 RESID 193 (E): CA 58.510 58.510 59.375 -0.865 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.849 -0.840 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.276 -0.357 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.998 -3.700 RESID 197 (K): CA 58.085 58.085 59.015 -0.930 RESID 197 (K): H 7.322 7.322 7.832 -0.510 RESID 198 (Q): N 115.826 115.826 117.177 -1.351 RESID 198 (Q): CA 57.281 57.281 57.258 0.023 RESID 198 (Q): H 7.315 7.315 7.693 -0.378 RESID 199 (L): N 117.828 117.828 122.433 -4.605 RESID 199 (L): CA 51.380 51.380 52.111 -0.731 RESID 199 (L): H 8.025 8.025 8.292 -0.267 RESID 200 (P): CA 63.527 63.527 63.941 -0.414 RESID 201 (G): N 108.409 108.409 106.568 1.841 RESID 201 (G): CA 44.297 44.297 46.087 -1.790 RESID 201 (G): H 8.370 8.370 8.084 0.286 RESID 202 (V): N 120.044 120.044 122.789 -2.745 RESID 202 (V): CA 61.298 61.298 63.579 -2.281 RESID 202 (V): H 8.050 8.050 8.395 -0.345 RESID 203 (K): N 124.891 124.891 117.314 7.577 RESID 203 (K): CA 55.636 55.636 55.897 -0.261 RESID 203 (K): H 8.350 8.350 7.713 0.637 RESID 204 (S): N 117.895 117.895 116.157 1.738 RESID 204 (S): CA 57.849 57.849 58.629 -0.780 RESID 204 (S): H 8.375 8.375 8.447 -0.072 RESID 205 (E): N 123.136 123.136 122.036 1.100 RESID 205 (E): CA 56.237 56.237 56.087 0.150 RESID 205 (E): H 8.516 8.516 7.933 0.583 RESID 206 (G): N 109.546 109.546 108.213 1.333 RESID 206 (G): CA 44.867 44.867 44.747 0.120 RESID 206 (G): H 8.378 8.378 8.179 0.199 RESID 207 (K): N 120.795 120.795 123.206 -2.411 RESID 207 (K): CA 55.675 55.675 56.860 -1.185 RESID 207 (K): H 8.120 8.120 8.464 -0.344 RESID 208 (R): N 122.719 122.719 116.145 6.574 RESID 208 (R): CA 55.610 55.610 55.735 -0.125 RESID 208 (R): H 8.403 8.403 7.652 0.751 RESID 209 (K): N 122.771 122.771 120.378 2.393 RESID 209 (K): CA 56.294 56.294 56.671 -0.377 RESID 209 (K): H 8.344 8.344 8.807 -0.463 RESID 210 (G): N 110.488 110.488 108.728 1.760 RESID 210 (G): CA 45.060 45.060 45.167 -0.107 RESID 210 (G): H 8.587 8.587 8.522 0.065 RESID 211 (D): N 120.011 120.011 120.494 -0.483 RESID 211 (D): CA 53.933 53.933 52.682 1.250 RESID 211 (D): H 8.192 8.192 8.155 0.037 RESID 212 (E): N 120.328 120.328 119.347 0.981 RESID 212 (E): CA 56.435 56.435 56.168 0.267 RESID 212 (E): H 8.386 8.386 8.464 -0.078 RESID 213 (V): N 119.504 119.504 125.546 -6.042 RESID 213 (V): CA 61.539 61.539 62.487 -0.948 RESID 213 (V): H 8.070 8.070 8.316 -0.246 N HA C CA CB H RESID 4 (S): 5.078 ----- ----- -1.157 ----- 0.012 RESID 5 (S): 6.857 ----- ----- -0.270 ----- 0.582 RESID 6 (D): 2.416 ----- ----- 0.066 ----- -0.024 RESID 7 (K): 0.806 ----- ----- -0.262 ----- 0.304 RESID 8 (L): 1.497 ----- ----- -0.035 ----- 0.007 RESID 9 (Y): -5.399 ----- ----- -2.249 ----- -0.722 RESID 10 (R): 0.270 ----- ----- -0.669 ----- -0.527 RESID 11 (V): -1.866 ----- ----- -1.550 ----- 0.103 RESID 12 (E): -4.960 ----- ----- -0.520 ----- 0.025 RESID 13 (Y): -1.899 ----- ----- -0.628 ----- -0.563 RESID 14 (A): -1.777 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.797 ----- ----- -0.486 ----- -1.950 RESID 16 (S): 3.785 ----- ----- 0.036 ----- 0.311 RESID 17 (G): 2.281 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.666 ----- ----- -0.098 ----- 0.894 RESID 19 (A): 0.961 ----- ----- -0.512 ----- 0.706 RESID 20 (S): -1.270 ----- ----- 0.076 ----- 0.289 RESID 21 (C): 0.045 ----- ----- -1.765 ----- -0.676 RESID 22 (K): -1.033 ----- ----- -1.727 ----- 0.401 RESID 23 (K): 2.079 ----- ----- -0.988 ----- 1.075 RESID 24 (C): 0.096 ----- ----- 0.930 ----- 0.016 RESID 25 (S): 2.141 ----- ----- 0.820 ----- -0.183 RESID 26 (E): -1.879 ----- ----- -1.635 ----- 0.693 RESID 27 (S): 0.536 ----- ----- 0.042 ----- 0.058 RESID 28 (I): 3.040 ----- ----- -0.495 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.402 ----- ----- RESID 30 (K): 1.655 ----- ----- -0.189 ----- 0.421 RESID 31 (D): -0.001 ----- ----- 1.104 ----- 0.216 RESID 32 (S): 1.057 ----- ----- 0.067 ----- 0.135 RESID 33 (L): -2.445 ----- ----- 0.377 ----- 0.097 RESID 34 (R): 0.119 ----- ----- -0.589 ----- 0.483 RESID 35 (M): -0.732 ----- ----- -1.383 ----- -0.132 RESID 36 (A): 1.414 ----- ----- -0.735 ----- 0.634 RESID 37 (I): -6.144 ----- ----- -0.031 ----- -0.210 RESID 38 (M): -4.180 ----- ----- -3.881 ----- -0.215 RESID 39 (V): 2.750 ----- ----- -0.519 ----- 0.518 RESID 40 (Q): -1.716 ----- ----- -0.306 ----- -0.261 RESID 42 (P): ----- ----- ----- -1.244 ----- ----- RESID 43 (M): -0.657 ----- ----- -0.210 ----- 0.240 RESID 44 (F): 1.208 ----- ----- -1.264 ----- 0.029 RESID 45 (D): -3.641 ----- ----- -1.952 ----- -0.266 RESID 46 (G): 0.183 ----- ----- -0.433 ----- -0.607 RESID 47 (K): -4.659 ----- ----- -0.397 ----- -0.191 RESID 48 (V): -6.868 ----- ----- -1.631 ----- 0.165 RESID 49 (P): ----- ----- ----- 0.259 ----- ----- RESID 50 (H): 1.218 ----- ----- -1.177 ----- 1.063 RESID 51 (W): -2.965 ----- ----- 0.315 ----- 0.581 RESID 52 (Y): -1.491 ----- ----- -1.327 ----- 0.118 RESID 53 (H): -1.942 ----- ----- 1.451 ----- 0.416 RESID 54 (F): -1.282 ----- ----- 0.979 ----- 0.207 RESID 55 (S): -5.989 ----- ----- -0.467 ----- 0.518 RESID 56 (C): -1.842 ----- ----- 0.520 ----- -1.291 RESID 57 (F): -3.925 ----- ----- -0.739 ----- -0.124 RESID 58 (W): 0.359 ----- ----- -1.448 ----- -1.082 RESID 59 (K): -2.150 ----- ----- -1.575 ----- -0.159 RESID 60 (V): -2.773 ----- ----- -0.367 ----- -0.299 RESID 61 (G): -1.098 ----- ----- 0.825 ----- 0.088 RESID 62 (H): -1.302 ----- ----- -0.282 ----- 0.283 RESID 63 (S): -0.776 ----- ----- -0.010 ----- -0.034 RESID 64 (I): 3.594 ----- ----- -0.641 ----- 0.053 RESID 65 (R): 0.553 ----- ----- -0.017 ----- 0.234 RESID 66 (H): -1.134 ----- ----- -0.839 ----- 1.005 RESID 67 (P): ----- ----- ----- -0.113 ----- ----- RESID 68 (D): -5.606 ----- ----- -1.407 ----- 0.180 RESID 69 (V): 1.239 ----- ----- -1.368 ----- -0.015 RESID 70 (E): -3.637 ----- ----- -0.315 ----- -0.063 RESID 71 (V): -1.869 ----- ----- -0.802 ----- -0.098 RESID 72 (D): 2.766 ----- ----- 0.501 ----- 0.069 RESID 73 (G): -0.566 ----- ----- -1.210 ----- -0.080 RESID 74 (F): -0.621 ----- ----- 0.487 ----- -0.052 RESID 75 (S): -3.524 ----- ----- -0.483 ----- -0.153 RESID 76 (E): -1.135 ----- ----- -0.307 ----- -0.126 RESID 77 (L): -1.696 ----- ----- -0.931 ----- -0.229 RESID 78 (R): -0.741 ----- ----- 0.359 ----- 0.184 RESID 79 (W): -0.160 ----- ----- 0.765 ----- 0.048 RESID 80 (D): -0.344 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.967 ----- ----- -0.322 ----- -0.487 RESID 82 (Q): 2.141 ----- ----- 0.444 ----- 0.366 RESID 83 (Q): -3.889 ----- ----- -0.543 ----- -0.089 RESID 84 (K): -1.379 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.053 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.249 ----- ----- 0.068 ----- 0.252 RESID 87 (K): -1.490 ----- ----- -1.157 ----- 0.345 RESID 88 (T): 0.188 ----- ----- 0.219 ----- -0.262 RESID 89 (A): 1.874 ----- ----- -0.035 ----- 0.250 RESID 90 (E): -1.285 ----- ----- -0.166 ----- 0.178 RESID 91 (A): -2.483 ----- ----- -0.408 ----- -0.353 RESID 92 (G): -3.574 ----- ----- 0.812 ----- -0.476 RESID 93 (G): -4.385 ----- ----- -0.331 ----- -0.298 RESID 94 (V): -0.455 ----- ----- -0.125 ----- -0.334 RESID 95 (T): -5.582 ----- ----- -1.764 ----- -0.048 RESID 96 (G): -3.112 ----- ----- -0.148 ----- -0.164 RESID 97 (K): 2.877 ----- ----- -0.132 ----- -0.240 RESID 98 (G): 1.802 ----- ----- -0.580 ----- 0.388 RESID 99 (Q): 1.586 ----- ----- -0.530 ----- -0.206 RESID 100 (D): -0.138 ----- ----- -0.026 ----- 0.147 RESID 101 (G): -0.294 ----- ----- 0.057 ----- -0.044 RESID 102 (I): -0.487 ----- ----- -0.447 ----- -0.405 RESID 103 (G): 3.184 ----- ----- 0.414 ----- 0.529 RESID 104 (S): -0.164 ----- ----- 0.342 ----- 0.017 RESID 105 (K): -0.353 ----- ----- -1.214 ----- -0.263 RESID 106 (A): 2.429 ----- ----- 0.303 ----- 0.070 RESID 107 (E): -1.644 ----- ----- -0.569 ----- -0.203 RESID 108 (K): 1.303 ----- ----- 0.026 ----- -0.024 RESID 109 (T): 2.352 ----- ----- 0.388 ----- 0.350 RESID 110 (L): -0.069 ----- ----- -0.844 ----- 0.664 RESID 111 (G): -1.929 ----- ----- 0.178 ----- -0.209 RESID 112 (D): -3.143 ----- ----- -0.667 ----- 0.333 RESID 113 (F): -2.081 ----- ----- -0.214 ----- -0.314 RESID 114 (A): -0.971 ----- ----- 0.182 ----- -0.409 RESID 115 (A): -4.048 ----- ----- -0.555 ----- 0.074 RESID 116 (E): -6.254 ----- ----- -0.595 ----- 0.348 RESID 117 (Y): -2.844 ----- ----- -0.349 ----- -0.509 RESID 118 (A): -1.743 ----- ----- 0.585 ----- 0.591 RESID 119 (K): -2.286 ----- ----- -0.506 ----- -1.987 RESID 120 (S): 3.884 ----- ----- -0.284 ----- 0.168 RESID 122 (R): -4.598 ----- ----- 0.155 ----- 1.114 RESID 123 (S): 3.775 ----- ----- -0.292 ----- 1.758 RESID 124 (T): 3.664 ----- ----- -0.152 ----- 0.791 RESID 125 (C): -0.073 ----- ----- -1.394 ----- -0.227 RESID 126 (K): 0.776 ----- ----- -1.365 ----- 0.626 RESID 127 (G): 4.134 ----- ----- -0.486 ----- 1.495 RESID 128 (C): 2.062 ----- ----- 0.770 ----- 0.411 RESID 129 (M): -0.137 ----- ----- -0.111 ----- -0.075 RESID 130 (E): -0.920 ----- ----- -1.164 ----- 0.826 RESID 131 (K): -3.264 ----- ----- -0.875 ----- 0.011 RESID 132 (I): -2.432 ----- ----- -0.522 ----- 0.150 RESID 133 (E): 1.746 ----- ----- 1.079 ----- 0.159 RESID 134 (K): -1.226 ----- ----- -0.131 ----- -0.325 RESID 135 (G): -1.339 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.680 ----- ----- -1.712 ----- -0.193 RESID 137 (V): -0.451 ----- ----- 0.481 ----- 0.124 RESID 138 (R): -3.106 ----- ----- -0.990 ----- 0.376 RESID 139 (L): -0.143 ----- ----- -0.718 ----- 0.178 RESID 140 (S): 3.154 ----- ----- -2.686 ----- 0.549 RESID 141 (K): -5.872 ----- ----- 0.297 ----- -0.280 RESID 142 (K): 1.346 ----- ----- -2.493 ----- -0.100 RESID 143 (M): -3.019 ----- ----- -0.296 ----- 0.243 RESID 144 (V): -0.955 ----- ----- 0.338 ----- -0.104 RESID 145 (D): 4.439 ----- ----- -0.111 ----- 1.138 RESID 146 (P): ----- -0.181 ----- -0.043 ----- ----- RESID 147 (E): -2.641 ----- ----- -1.030 ----- -0.062 RESID 148 (K): -1.061 ----- ----- 0.122 ----- 0.242 RESID 149 (P): ----- -0.095 ----- 0.330 ----- ----- RESID 150 (Q): 4.399 ----- ----- -0.545 ----- 0.943 RESID 151 (L): -1.178 ----- ----- -1.465 ----- -0.323 RESID 152 (G): -0.110 ----- ----- -0.334 ----- -0.019 RESID 153 (M): -0.729 ----- ----- -0.460 ----- -0.085 RESID 154 (I): -4.013 ----- ----- -0.472 ----- -0.445 RESID 155 (D): -9.162 ----- ----- 1.257 ----- -0.608 RESID 156 (R): -0.683 ----- ----- -0.338 ----- -0.344 RESID 157 (W): -3.532 ----- ----- 0.332 ----- 0.282 RESID 158 (Y): 0.046 ----- ----- -1.475 ----- 0.661 RESID 159 (H): -0.829 ----- ----- 1.893 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.408 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.618 ----- 0.592 RESID 162 (C): 0.583 ----- ----- -0.127 ----- -1.031 RESID 163 (F): 2.813 ----- ----- -0.934 ----- 0.022 RESID 164 (V): -3.726 ----- ----- 0.069 ----- -0.128 RESID 165 (K): -1.252 ----- ----- -0.587 ----- -0.452 RESID 166 (N): -0.065 ----- ----- -0.052 ----- -0.248 RESID 167 (R): -0.942 ----- ----- 0.359 ----- -0.391 RESID 168 (E): -1.015 ----- ----- -0.398 ----- -0.133 RESID 169 (E): 2.761 ----- ----- 0.606 ----- -0.090 RESID 170 (L): -0.624 ----- ----- 0.177 ----- 0.025 RESID 171 (G): 0.141 ----- ----- -0.500 ----- 0.009 RESID 172 (F): 2.416 ----- ----- 1.650 ----- -0.068 RESID 173 (R): 1.544 ----- ----- -0.845 ----- -1.653 RESID 174 (P): ----- -0.331 ----- -0.086 ----- ----- RESID 175 (E): -4.313 ----- ----- 0.052 ----- 0.360 RESID 176 (Y): 2.920 ----- ----- -5.781 ----- 0.444 RESID 177 (S): -4.306 ----- ----- -0.628 ----- -1.497 RESID 178 (A): -2.451 ----- ----- -1.403 ----- -0.093 RESID 179 (S): -4.705 ----- ----- -0.872 ----- -0.767 RESID 180 (Q): -0.926 ----- ----- 0.205 ----- 0.333 RESID 181 (L): -1.953 ----- ----- -0.131 ----- 0.164 RESID 182 (K): 3.416 ----- ----- 0.592 ----- 0.359 RESID 183 (G): -0.998 ----- ----- -0.486 ----- 0.223 RESID 184 (F): -0.480 ----- ----- -0.376 ----- -0.019 RESID 185 (S): -6.888 ----- ----- -0.831 ----- -0.445 RESID 186 (L): -1.145 ----- ----- 0.262 ----- 0.014 RESID 187 (L): -1.293 ----- ----- 0.373 ----- -0.150 RESID 188 (A): -1.819 ----- ----- -0.399 ----- 0.347 RESID 189 (T): 1.135 ----- ----- -0.268 ----- 0.314 RESID 190 (E): -1.770 ----- ----- -0.350 ----- 0.852 RESID 191 (D): -0.698 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.823 ----- ----- 0.376 ----- 0.343 RESID 193 (E): -3.887 ----- ----- -0.865 ----- 0.073 RESID 194 (A): -0.701 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.840 ----- ----- -0.587 ----- 0.358 RESID 196 (K): -0.357 ----- ----- -0.157 ----- 0.259 RESID 197 (K): -3.700 ----- ----- -0.930 ----- -0.510 RESID 198 (Q): -1.351 ----- ----- 0.023 ----- -0.378 RESID 199 (L): -4.605 ----- ----- -0.731 ----- -0.267 RESID 200 (P): ----- ----- ----- -0.414 ----- ----- RESID 201 (G): 1.841 ----- ----- -1.790 ----- 0.286 RESID 202 (V): -2.745 ----- ----- -2.281 ----- -0.345 RESID 203 (K): 7.577 ----- ----- -0.261 ----- 0.637 RESID 204 (S): 1.738 ----- ----- -0.780 ----- -0.072 RESID 205 (E): 1.100 ----- ----- 0.150 ----- 0.583 RESID 206 (G): 1.333 ----- ----- 0.120 ----- 0.199 RESID 207 (K): -2.411 ----- ----- -1.185 ----- -0.344 RESID 208 (R): 6.574 ----- ----- -0.125 ----- 0.751 RESID 209 (K): 2.393 ----- ----- -0.377 ----- -0.463 RESID 210 (G): 1.760 ----- ----- -0.107 ----- 0.065 RESID 211 (D): -0.483 ----- ----- 1.250 ----- 0.037 RESID 212 (E): 0.981 ----- ----- 0.267 ----- -0.078 RESID 213 (V): -6.042 ----- ----- -0.948 ----- -0.246 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 199 Average Difference: 0.726 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 4 Average Difference: 0.177 +/- 0.110 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 209 Average Difference: 0.386 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 199 Average Difference: -0.043 +/- 0.518 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.623 -0.574 RESID 4 (S): N 117.200 117.200 117.812 -0.612 RESID 4 (S): CA 58.033 58.033 57.862 0.171 RESID 4 (S): H 8.517 8.517 8.573 -0.056 RESID 5 (S): N 117.200 117.200 116.104 1.096 RESID 5 (S): CA 57.862 57.862 58.099 -0.237 RESID 5 (S): H 8.360 8.360 8.208 0.152 RESID 6 (D): N 122.367 122.367 120.276 2.091 RESID 6 (D): CA 53.834 53.834 53.300 0.534 RESID 6 (D): H 8.319 8.319 8.538 -0.219 RESID 7 (K): N 120.499 120.499 120.276 0.223 RESID 7 (K): CA 55.812 55.812 56.331 -0.519 RESID 7 (K): H 8.147 8.147 7.760 0.387 RESID 8 (L): N 123.053 123.053 121.025 2.028 RESID 8 (L): CA 55.461 55.461 54.823 0.638 RESID 8 (L): H 8.763 8.763 8.569 0.194 RESID 9 (Y): N 110.539 110.539 115.964 -5.425 RESID 9 (Y): CA 53.925 53.925 56.023 -2.098 RESID 9 (Y): H 6.704 6.704 7.453 -0.749 RESID 10 (R): N 120.781 120.781 120.494 0.287 RESID 10 (R): CA 54.084 54.084 54.753 -0.669 RESID 10 (R): H 8.290 8.290 8.818 -0.528 RESID 11 (V): N 122.794 122.794 124.651 -1.857 RESID 11 (V): CA 58.094 58.094 59.641 -1.547 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.212 -4.945 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.370 0.025 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.356 -0.558 RESID 14 (A): N 125.582 125.582 127.357 -1.775 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.538 0.039 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.678 2.300 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.279 -0.098 RESID 18 (R): H 8.473 8.473 7.566 0.907 RESID 19 (A): N 123.894 123.894 122.939 0.955 RESID 19 (A): CA 51.704 51.704 52.221 -0.517 RESID 19 (A): H 8.773 8.773 8.070 0.703 RESID 20 (S): N 116.692 116.692 117.977 -1.285 RESID 20 (S): CA 56.681 56.681 56.599 0.082 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.212 0.061 RESID 21 (C): CA 57.694 57.694 59.471 -1.776 RESID 21 (C): H 8.043 8.043 8.721 -0.678 RESID 22 (K): N 128.187 128.187 129.220 -1.033 RESID 22 (K): CA 55.880 55.880 57.589 -1.709 RESID 22 (K): H 8.556 8.556 8.149 0.407 RESID 23 (K): N 121.212 121.212 119.136 2.076 RESID 23 (K): CA 57.076 57.076 58.056 -0.980 RESID 23 (K): H 8.954 8.954 7.878 1.076 RESID 24 (C): N 116.990 116.990 116.899 0.091 RESID 24 (C): CA 58.788 58.788 57.856 0.932 RESID 24 (C): H 8.159 8.159 8.143 0.016 RESID 25 (S): N 116.069 116.069 113.933 2.136 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.261 -0.182 RESID 26 (E): N 120.600 120.600 122.487 -1.887 RESID 26 (E): CA 55.136 55.136 56.775 -1.639 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.793 0.527 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.552 3.043 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.045 -0.625 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.387 1.676 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.013 0.007 RESID 31 (D): CA 57.374 57.374 56.275 1.099 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.676 1.070 RESID 32 (S): CA 58.427 58.427 58.354 0.073 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.547 -2.450 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.468 0.120 RESID 34 (R): CA 53.495 53.495 54.082 -0.587 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.348 -0.741 RESID 35 (M): CA 53.003 53.003 54.385 -1.382 RESID 35 (M): H 8.521 8.521 8.653 -0.132 RESID 36 (A): N 123.494 123.494 122.080 1.414 RESID 36 (A): CA 49.299 49.299 50.018 -0.719 RESID 36 (A): H 9.440 9.440 8.791 0.649 RESID 37 (I): N 116.136 116.136 122.188 -6.052 RESID 37 (I): CA 59.805 59.805 59.835 -0.030 RESID 37 (I): H 7.849 7.849 8.021 -0.172 RESID 38 (M): N 125.094 125.094 129.010 -3.916 RESID 38 (M): CA 52.292 52.292 57.049 -4.757 RESID 38 (M): H 8.242 8.242 8.472 -0.230 RESID 39 (V): N 121.400 121.400 119.138 2.262 RESID 39 (V): CA 59.383 59.383 61.247 -1.864 RESID 39 (V): H 8.523 8.523 7.782 0.741 RESID 40 (Q): N 123.935 123.935 126.847 -2.912 RESID 40 (Q): CA 55.578 55.578 56.062 -0.484 RESID 40 (Q): H 8.402 8.402 8.723 -0.321 RESID 42 (P): CA 62.881 62.881 63.901 -1.020 RESID 43 (M): N 116.094 116.094 116.901 -0.807 RESID 43 (M): CA 55.596 55.596 55.639 -0.043 RESID 43 (M): H 8.014 8.014 7.782 0.232 RESID 44 (F): N 115.285 115.285 114.051 1.234 RESID 44 (F): CA 54.826 54.826 56.029 -1.203 RESID 44 (F): H 7.038 7.038 6.985 0.053 RESID 45 (D): N 118.794 118.794 122.396 -3.602 RESID 45 (D): CA 53.162 53.162 55.109 -1.947 RESID 45 (D): H 8.373 8.373 8.644 -0.271 RESID 46 (G): N 110.990 110.990 110.429 0.561 RESID 46 (G): CA 44.234 44.234 44.931 -0.697 RESID 46 (G): H 7.382 7.382 8.002 -0.620 RESID 47 (K): N 116.894 116.894 121.349 -4.455 RESID 47 (K): CA 54.030 54.030 55.252 -1.222 RESID 47 (K): H 8.049 8.049 8.434 -0.385 RESID 48 (V): N 116.436 116.436 125.145 -8.709 RESID 48 (V): CA 56.703 56.703 59.246 -2.543 RESID 48 (V): H 8.920 8.920 8.890 0.030 RESID 49 (P): CA 61.596 61.596 61.430 0.166 RESID 50 (H): N 124.294 124.294 123.098 1.196 RESID 50 (H): CA 53.907 53.907 55.084 -1.177 RESID 50 (H): H 8.678 8.678 7.615 1.063 RESID 51 (W): N 121.479 121.479 124.422 -2.943 RESID 51 (W): CA 57.129 57.129 56.808 0.321 RESID 51 (W): H 8.756 8.756 8.172 0.584 RESID 52 (Y): N 114.163 114.163 115.644 -1.481 RESID 52 (Y): CA 56.066 56.066 57.396 -1.330 RESID 52 (Y): H 9.313 9.313 9.202 0.111 RESID 53 (H): N 118.763 118.763 120.696 -1.933 RESID 53 (H): CA 59.604 59.604 58.168 1.436 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.321 -1.283 RESID 54 (F): CA 63.458 63.458 62.484 0.974 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.960 -5.982 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.654 0.516 RESID 56 (C): N 119.739 119.739 121.589 -1.850 RESID 56 (C): CA 62.790 62.790 62.278 0.513 RESID 56 (C): H 7.016 7.016 8.312 -1.296 RESID 57 (F): N 117.761 117.761 121.716 -3.955 RESID 57 (F): CA 60.929 60.929 61.652 -0.723 RESID 57 (F): H 8.017 8.017 8.178 -0.161 RESID 58 (W): N 114.702 114.702 114.402 0.300 RESID 58 (W): CA 56.453 56.453 58.162 -1.709 RESID 58 (W): H 6.496 6.496 7.529 -1.033 RESID 59 (K): N 117.393 117.393 118.453 -1.060 RESID 59 (K): CA 56.514 56.514 57.681 -1.167 RESID 59 (K): H 7.539 7.539 7.533 0.006 RESID 60 (V): N 114.682 114.682 118.160 -3.478 RESID 60 (V): CA 62.105 62.105 62.413 -0.308 RESID 60 (V): H 7.072 7.072 7.381 -0.309 RESID 61 (G): N 105.827 105.827 107.055 -1.228 RESID 61 (G): CA 45.394 45.394 44.604 0.790 RESID 61 (G): H 7.428 7.428 7.429 -0.001 RESID 62 (H): N 119.294 119.294 122.062 -2.768 RESID 62 (H): CA 55.540 55.540 56.394 -0.854 RESID 62 (H): H 7.560 7.560 7.400 0.160 RESID 63 (S): N 116.800 116.800 117.895 -1.095 RESID 63 (S): CA 57.052 57.052 57.635 -0.583 RESID 63 (S): H 8.374 8.374 8.215 0.159 RESID 64 (I): N 125.724 125.724 121.825 3.899 RESID 64 (I): CA 60.192 60.192 60.693 -0.501 RESID 64 (I): H 8.765 8.765 8.717 0.048 RESID 65 (R): N 126.352 126.352 127.394 -1.042 RESID 65 (R): CA 56.787 56.787 56.244 0.543 RESID 65 (R): H 8.989 8.989 8.888 0.101 RESID 66 (H): N 115.852 115.852 116.943 -1.091 RESID 66 (H): CA 51.801 51.801 52.630 -0.829 RESID 66 (H): H 8.828 8.828 7.916 0.912 RESID 67 (P): CA 65.218 65.218 65.303 -0.085 RESID 68 (D): N 110.757 110.757 116.348 -5.591 RESID 68 (D): CA 54.924 54.924 56.330 -1.406 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.336 1.286 RESID 69 (V): CA 62.228 62.228 63.563 -1.335 RESID 69 (V): H 7.165 7.165 7.202 -0.037 RESID 70 (E): N 115.759 115.759 119.476 -3.717 RESID 70 (E): CA 57.436 57.436 57.774 -0.338 RESID 70 (E): H 7.841 7.841 7.924 -0.083 RESID 71 (V): N 117.015 117.015 118.861 -1.846 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.905 -0.098 RESID 72 (D): N 131.432 131.432 128.644 2.788 RESID 72 (D): CA 55.707 55.707 55.193 0.514 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.491 -0.545 RESID 73 (G): CA 44.920 44.920 46.141 -1.221 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.141 -0.608 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.695 -3.541 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.918 -1.683 RESID 77 (L): CA 53.829 53.829 54.755 -0.927 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.421 0.197 RESID 79 (W): N 124.564 124.564 124.725 -0.161 RESID 79 (W): CA 61.693 61.693 60.923 0.770 RESID 79 (W): H 9.117 9.117 9.069 0.049 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.688 -0.963 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.127 2.149 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.742 0.371 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.094 -0.544 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.432 -1.380 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.998 2.055 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.478 -2.257 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.020 -1.498 RESID 87 (K): CA 58.507 58.507 59.682 -1.175 RESID 87 (K): H 8.643 8.643 8.300 0.343 RESID 88 (T): N 116.017 116.017 115.307 0.710 RESID 88 (T): CA 66.081 66.081 65.528 0.553 RESID 88 (T): H 7.837 7.837 8.139 -0.302 RESID 89 (A): N 123.210 123.210 122.620 0.590 RESID 89 (A): CA 54.197 54.197 54.286 -0.089 RESID 89 (A): H 7.830 7.830 7.694 0.136 RESID 90 (E): N 116.765 116.765 117.942 -1.177 RESID 90 (E): CA 57.866 57.866 58.234 -0.368 RESID 90 (E): H 7.712 7.712 7.443 0.269 RESID 91 (A): N 120.568 120.568 121.504 -0.936 RESID 91 (A): CA 52.512 52.512 53.721 -1.209 RESID 91 (A): H 7.473 7.473 7.801 -0.328 RESID 92 (G): N 106.372 106.372 110.848 -4.476 RESID 92 (G): CA 45.200 45.200 45.169 0.031 RESID 92 (G): H 7.896 7.896 8.269 -0.373 RESID 93 (G): N 106.355 106.355 110.175 -3.820 RESID 93 (G): CA 44.404 44.404 45.103 -0.699 RESID 93 (G): H 7.772 7.772 8.276 -0.504 RESID 94 (V): N 118.147 118.147 120.570 -2.423 RESID 94 (V): CA 61.921 61.921 61.650 0.271 RESID 94 (V): H 7.838 7.838 8.246 -0.408 RESID 95 (T): N 116.905 116.905 119.910 -3.005 RESID 95 (T): CA 61.544 61.544 62.405 -0.861 RESID 95 (T): H 8.147 8.147 8.559 -0.412 RESID 96 (G): N 110.815 110.815 110.573 0.242 RESID 96 (G): CA 44.858 44.858 45.548 -0.690 RESID 96 (G): H 8.318 8.318 8.282 0.036 RESID 97 (K): N 120.781 120.781 122.333 -1.552 RESID 97 (K): CA 55.966 55.966 55.646 0.320 RESID 97 (K): H 8.245 8.245 8.439 -0.194 RESID 98 (G): N 109.911 109.911 107.962 1.949 RESID 98 (G): CA 45.016 45.016 44.788 0.228 RESID 98 (G): H 8.485 8.485 7.755 0.730 RESID 99 (Q): N 119.745 119.745 121.110 -1.365 RESID 99 (Q): CA 55.478 55.478 55.165 0.313 RESID 99 (Q): H 8.291 8.291 8.482 -0.191 RESID 100 (D): N 120.767 120.767 119.735 1.032 RESID 100 (D): CA 54.258 54.258 54.559 -0.302 RESID 100 (D): H 8.372 8.372 8.470 -0.098 RESID 101 (G): N 108.642 108.642 107.081 1.561 RESID 101 (G): CA 45.087 45.087 44.505 0.582 RESID 101 (G): H 8.273 8.273 8.288 -0.015 RESID 102 (I): N 119.653 119.653 120.845 -1.192 RESID 102 (I): CA 61.114 61.114 61.356 -0.242 RESID 102 (I): H 7.990 7.990 8.248 -0.258 RESID 103 (G): N 112.288 112.288 117.217 -4.929 RESID 103 (G): CA 44.990 44.990 44.707 0.283 RESID 103 (G): H 8.517 8.517 8.592 -0.075 RESID 104 (S): N 115.552 115.552 116.565 -1.013 RESID 104 (S): CA 58.120 58.120 58.421 -0.301 RESID 104 (S): H 8.163 8.163 8.394 -0.231 RESID 105 (K): N 122.601 122.601 123.128 -0.527 RESID 105 (K): CA 56.058 56.058 56.489 -0.431 RESID 105 (K): H 8.337 8.337 8.290 0.047 RESID 106 (A): N 124.219 124.219 124.056 0.163 RESID 106 (A): CA 52.213 52.213 52.575 -0.362 RESID 106 (A): H 8.153 8.153 7.789 0.364 RESID 107 (E): N 119.472 119.472 121.244 -1.772 RESID 107 (E): CA 55.794 55.794 56.788 -0.994 RESID 107 (E): H 8.239 8.239 8.354 -0.115 RESID 108 (K): N 123.677 123.677 123.319 0.358 RESID 108 (K): CA 56.383 56.383 55.995 0.388 RESID 108 (K): H 8.605 8.605 8.303 0.302 RESID 109 (T): N 115.958 115.958 115.458 0.500 RESID 109 (T): CA 62.041 62.041 61.130 0.911 RESID 109 (T): H 8.021 8.021 8.240 -0.219 RESID 110 (L): N 127.056 127.056 128.640 -1.584 RESID 110 (L): CA 54.258 54.258 55.070 -0.812 RESID 110 (L): H 8.920 8.920 8.265 0.655 RESID 111 (G): N 106.863 106.863 108.608 -1.745 RESID 111 (G): CA 45.622 45.622 45.200 0.422 RESID 111 (G): H 8.418 8.418 8.621 -0.203 RESID 112 (D): N 115.365 115.365 118.783 -3.418 RESID 112 (D): CA 53.565 53.565 54.159 -0.594 RESID 112 (D): H 8.680 8.680 8.193 0.487 RESID 113 (F): N 115.749 115.749 117.918 -2.169 RESID 113 (F): CA 56.112 56.112 56.339 -0.227 RESID 113 (F): H 7.232 7.232 7.560 -0.328 RESID 114 (A): N 123.603 123.603 124.588 -0.985 RESID 114 (A): CA 50.537 50.537 50.381 0.156 RESID 114 (A): H 8.392 8.392 8.809 -0.417 RESID 115 (A): N 118.473 118.473 122.511 -4.038 RESID 115 (A): CA 50.203 50.203 50.763 -0.560 RESID 115 (A): H 8.616 8.616 8.537 0.078 RESID 116 (E): N 114.847 114.847 121.089 -6.242 RESID 116 (E): CA 54.311 54.311 54.904 -0.593 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.133 -2.834 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.334 -1.748 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.462 3.888 RESID 120 (S): CA 56.997 56.997 57.279 -0.282 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.586 -4.592 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.737 3.657 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.578 -0.076 RESID 125 (C): CA 57.197 57.197 58.588 -1.391 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.605 0.789 RESID 126 (K): CA 55.136 55.136 56.495 -1.359 RESID 126 (K): H 8.638 8.638 8.111 0.527 RESID 127 (G): N 111.594 111.594 107.448 4.146 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.667 1.487 RESID 128 (C): N 119.591 119.591 117.539 2.052 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.441 -0.145 RESID 129 (M): CA 56.505 56.505 56.605 -0.100 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.884 -0.870 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.661 -2.420 RESID 132 (I): CA 60.376 60.376 60.898 -0.522 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.192 1.738 RESID 133 (E): CA 56.198 56.198 55.122 1.076 RESID 133 (E): H 8.721 8.721 8.560 0.161 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.220 -1.716 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.090 -0.454 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.587 -3.117 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.760 -0.145 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.570 3.196 RESID 140 (S): CA 54.504 54.504 57.174 -2.670 RESID 140 (S): H 9.278 9.278 8.729 0.549 RESID 141 (K): N 118.714 118.714 124.344 -5.630 RESID 141 (K): CA 54.680 54.680 54.534 0.146 RESID 141 (K): H 7.840 7.840 8.114 -0.274 RESID 142 (K): N 126.494 126.494 126.244 0.250 RESID 142 (K): CA 54.522 54.522 57.471 -2.949 RESID 142 (K): H 8.063 8.063 8.277 -0.214 RESID 143 (M): N 119.894 119.894 122.648 -2.754 RESID 143 (M): CA 54.675 54.675 54.437 0.238 RESID 143 (M): H 8.804 8.804 8.582 0.222 RESID 144 (V): N 122.028 122.028 118.899 3.129 RESID 144 (V): CA 61.645 61.645 59.465 2.180 RESID 144 (V): H 8.193 8.193 8.398 -0.205 RESID 145 (D): N 131.694 131.694 125.616 6.078 RESID 145 (D): CA 50.326 50.326 50.206 0.120 RESID 145 (D): H 9.811 9.811 8.499 1.312 RESID 146 (P): HA 4.108 4.108 4.246 -0.138 RESID 146 (P): CA 64.107 64.107 64.467 -0.360 RESID 147 (E): N 115.294 115.294 116.614 -1.320 RESID 147 (E): CA 56.541 56.541 57.298 -0.757 RESID 147 (E): H 8.320 8.320 8.407 -0.087 RESID 148 (K): N 117.929 117.929 118.684 -0.755 RESID 148 (K): CA 53.097 53.097 53.402 -0.305 RESID 148 (K): H 7.660 7.660 7.336 0.324 RESID 149 (P): HA 4.233 4.233 4.319 -0.086 RESID 149 (P): CA 64.886 64.886 64.547 0.339 RESID 150 (Q): N 119.531 119.531 115.549 3.982 RESID 150 (Q): CA 56.883 56.883 57.383 -0.500 RESID 150 (Q): H 9.378 9.378 8.340 1.038 RESID 151 (L): N 117.441 117.441 118.375 -0.934 RESID 151 (L): CA 54.333 54.333 55.646 -1.313 RESID 151 (L): H 7.142 7.142 7.455 -0.313 RESID 152 (G): N 103.991 103.991 105.549 -1.558 RESID 152 (G): CA 44.272 44.272 44.824 -0.552 RESID 152 (G): H 7.441 7.441 7.460 -0.019 RESID 153 (M): N 120.094 120.094 120.840 -0.746 RESID 153 (M): CA 55.456 55.456 56.148 -0.692 RESID 153 (M): H 8.224 8.224 8.304 -0.080 RESID 154 (I): N 121.419 121.419 125.509 -4.090 RESID 154 (I): CA 58.867 58.867 59.178 -0.311 RESID 154 (I): H 8.168 8.168 8.701 -0.533 RESID 155 (D): N 118.739 118.739 128.125 -9.386 RESID 155 (D): CA 55.803 55.803 54.515 1.288 RESID 155 (D): H 7.966 7.966 8.584 -0.618 RESID 156 (R): N 123.603 123.603 124.293 -0.690 RESID 156 (R): CA 54.689 54.689 55.026 -0.337 RESID 156 (R): H 7.803 7.803 8.153 -0.350 RESID 157 (W): N 122.394 122.394 125.912 -3.518 RESID 157 (W): CA 56.769 56.769 56.448 0.321 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.341 0.059 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.409 -0.806 RESID 159 (H): CA 57.330 57.330 55.465 1.865 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.711 1.407 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.164 -0.621 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.637 0.570 RESID 162 (C): CA 62.166 62.166 62.302 -0.136 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.012 2.823 RESID 163 (F): CA 60.820 60.820 61.749 -0.929 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.592 -3.734 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.711 -1.238 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.725 -0.076 RESID 166 (N): CA 52.635 52.635 52.676 -0.041 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.092 -0.947 RESID 167 (R): CA 60.481 60.481 60.124 0.356 RESID 167 (R): H 7.119 7.119 7.510 -0.391 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 119.888 2.851 RESID 169 (E): CA 58.892 58.892 58.310 0.582 RESID 169 (E): H 8.395 8.395 8.431 -0.036 RESID 170 (L): N 115.955 115.955 115.747 0.208 RESID 170 (L): CA 54.925 54.925 54.765 0.160 RESID 170 (L): H 7.761 7.761 7.662 0.099 RESID 171 (G): N 106.618 106.618 106.387 0.231 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.318 2.420 RESID 172 (F): CA 57.734 57.734 56.071 1.663 RESID 172 (F): H 8.125 8.125 8.189 -0.064 RESID 173 (R): N 126.794 126.794 125.250 1.544 RESID 173 (R): CA 55.154 55.154 55.997 -0.843 RESID 173 (R): H 5.925 5.925 7.581 -1.656 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.258 -0.095 RESID 175 (E): N 112.619 112.619 116.971 -4.352 RESID 175 (E): CA 56.944 56.944 56.943 0.001 RESID 175 (E): H 8.966 8.966 8.469 0.497 RESID 176 (Y): N 122.386 122.386 119.473 2.913 RESID 176 (Y): CA 52.993 52.993 58.787 -5.794 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.546 -4.294 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.621 -1.496 RESID 178 (A): N 121.897 121.897 124.341 -2.444 RESID 178 (A): CA 53.959 53.959 55.356 -1.397 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.277 -4.914 RESID 179 (S): CA 58.892 58.892 59.822 -0.930 RESID 179 (S): H 7.450 7.450 8.228 -0.778 RESID 180 (Q): N 118.340 118.340 119.330 -0.990 RESID 180 (Q): CA 55.953 55.953 55.686 0.267 RESID 180 (Q): H 7.598 7.598 7.248 0.350 RESID 181 (L): N 119.508 119.508 121.462 -1.954 RESID 181 (L): CA 55.136 55.136 55.259 -0.123 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 124.037 4.482 RESID 182 (K): CA 58.640 58.640 57.646 0.994 RESID 182 (K): H 9.088 9.088 8.722 0.366 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.999 -0.385 RESID 184 (F): H 8.162 8.162 8.185 -0.023 RESID 185 (S): N 107.653 107.653 114.547 -6.894 RESID 185 (S): CA 60.578 60.578 61.414 -0.836 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.990 -1.152 RESID 186 (L): CA 54.698 54.698 54.443 0.255 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.142 -0.394 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.787 1.152 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.279 -0.698 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.867 0.346 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.950 -0.710 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.858 -0.849 RESID 195 (L): CA 57.254 57.254 57.845 -0.591 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.259 -0.340 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.980 -3.682 RESID 197 (K): CA 58.085 58.085 59.011 -0.926 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.250 0.031 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.469 -4.641 RESID 199 (L): CA 51.380 51.380 52.105 -0.725 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 63.921 -0.394 RESID 201 (G): N 108.409 108.409 107.398 1.011 RESID 201 (G): CA 44.297 44.297 45.042 -0.745 RESID 201 (G): H 8.370 8.370 8.575 -0.205 RESID 202 (V): N 120.044 120.044 117.878 2.166 RESID 202 (V): CA 61.298 61.298 62.868 -1.570 RESID 202 (V): H 8.050 8.050 7.820 0.230 RESID 203 (K): N 124.891 124.891 126.885 -1.994 RESID 203 (K): CA 55.636 55.636 54.491 1.145 RESID 203 (K): H 8.350 8.350 8.335 0.015 RESID 204 (S): N 117.895 117.895 116.475 1.420 RESID 204 (S): CA 57.849 57.849 58.691 -0.842 RESID 204 (S): H 8.375 8.375 8.373 0.002 RESID 205 (E): N 123.136 123.136 128.544 -5.408 RESID 205 (E): CA 56.237 56.237 56.599 -0.362 RESID 205 (E): H 8.516 8.516 7.932 0.584 RESID 206 (G): N 109.546 109.546 107.879 1.667 RESID 206 (G): CA 44.867 44.867 44.642 0.225 RESID 206 (G): H 8.378 8.378 7.941 0.436 RESID 207 (K): N 120.795 120.795 123.254 -2.459 RESID 207 (K): CA 55.675 55.675 56.988 -1.313 RESID 207 (K): H 8.120 8.120 8.545 -0.425 RESID 208 (R): N 122.719 122.719 123.186 -0.467 RESID 208 (R): CA 55.610 55.610 56.113 -0.503 RESID 208 (R): H 8.403 8.403 8.322 0.081 RESID 209 (K): N 122.771 122.771 119.792 2.979 RESID 209 (K): CA 56.294 56.294 55.554 0.740 RESID 209 (K): H 8.344 8.344 8.028 0.316 RESID 210 (G): N 110.488 110.488 110.324 0.164 RESID 210 (G): CA 45.060 45.060 44.624 0.436 RESID 210 (G): H 8.587 8.587 8.309 0.278 RESID 211 (D): N 120.011 120.011 121.197 -1.186 RESID 211 (D): CA 53.933 53.933 54.061 -0.128 RESID 211 (D): H 8.192 8.192 8.199 -0.007 RESID 212 (E): N 120.328 120.328 123.850 -3.522 RESID 212 (E): CA 56.435 56.435 56.629 -0.194 RESID 212 (E): H 8.386 8.386 8.591 -0.205 RESID 213 (V): N 119.504 119.504 119.917 -0.413 RESID 213 (V): CA 61.539 61.539 62.319 -0.780 RESID 213 (V): H 8.070 8.070 7.769 0.301 N HA C CA CB H RESID 4 (S): -0.612 ----- ----- 0.171 ----- -0.056 RESID 5 (S): 1.096 ----- ----- -0.237 ----- 0.152 RESID 6 (D): 2.091 ----- ----- 0.534 ----- -0.219 RESID 7 (K): 0.223 ----- ----- -0.519 ----- 0.387 RESID 8 (L): 2.028 ----- ----- 0.638 ----- 0.194 RESID 9 (Y): -5.425 ----- ----- -2.098 ----- -0.749 RESID 10 (R): 0.287 ----- ----- -0.669 ----- -0.528 RESID 11 (V): -1.857 ----- ----- -1.547 ----- 0.105 RESID 12 (E): -4.945 ----- ----- -0.518 ----- 0.025 RESID 13 (Y): -1.898 ----- ----- -0.637 ----- -0.558 RESID 14 (A): -1.775 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.794 ----- ----- -0.482 ----- -1.951 RESID 16 (S): 3.788 ----- ----- 0.039 ----- 0.312 RESID 17 (G): 2.300 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.665 ----- ----- -0.098 ----- 0.907 RESID 19 (A): 0.955 ----- ----- -0.517 ----- 0.703 RESID 20 (S): -1.285 ----- ----- 0.082 ----- 0.288 RESID 21 (C): 0.061 ----- ----- -1.776 ----- -0.678 RESID 22 (K): -1.033 ----- ----- -1.709 ----- 0.407 RESID 23 (K): 2.076 ----- ----- -0.980 ----- 1.076 RESID 24 (C): 0.091 ----- ----- 0.932 ----- 0.016 RESID 25 (S): 2.136 ----- ----- 0.819 ----- -0.182 RESID 26 (E): -1.887 ----- ----- -1.639 ----- 0.692 RESID 27 (S): 0.527 ----- ----- 0.052 ----- 0.059 RESID 28 (I): 3.043 ----- ----- -0.495 ----- -0.625 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.676 ----- ----- -0.185 ----- 0.425 RESID 31 (D): 0.007 ----- ----- 1.099 ----- 0.215 RESID 32 (S): 1.070 ----- ----- 0.073 ----- 0.136 RESID 33 (L): -2.450 ----- ----- 0.371 ----- 0.095 RESID 34 (R): 0.120 ----- ----- -0.587 ----- 0.483 RESID 35 (M): -0.741 ----- ----- -1.382 ----- -0.132 RESID 36 (A): 1.414 ----- ----- -0.719 ----- 0.649 RESID 37 (I): -6.052 ----- ----- -0.030 ----- -0.172 RESID 38 (M): -3.916 ----- ----- -4.757 ----- -0.230 RESID 39 (V): 2.262 ----- ----- -1.864 ----- 0.741 RESID 40 (Q): -2.912 ----- ----- -0.484 ----- -0.321 RESID 42 (P): ----- ----- ----- -1.020 ----- ----- RESID 43 (M): -0.807 ----- ----- -0.043 ----- 0.232 RESID 44 (F): 1.234 ----- ----- -1.203 ----- 0.053 RESID 45 (D): -3.602 ----- ----- -1.947 ----- -0.271 RESID 46 (G): 0.561 ----- ----- -0.697 ----- -0.620 RESID 47 (K): -4.455 ----- ----- -1.222 ----- -0.385 RESID 48 (V): -8.709 ----- ----- -2.543 ----- 0.030 RESID 49 (P): ----- ----- ----- 0.166 ----- ----- RESID 50 (H): 1.196 ----- ----- -1.177 ----- 1.063 RESID 51 (W): -2.943 ----- ----- 0.321 ----- 0.584 RESID 52 (Y): -1.481 ----- ----- -1.330 ----- 0.111 RESID 53 (H): -1.933 ----- ----- 1.436 ----- 0.418 RESID 54 (F): -1.283 ----- ----- 0.974 ----- 0.205 RESID 55 (S): -5.982 ----- ----- -0.463 ----- 0.516 RESID 56 (C): -1.850 ----- ----- 0.513 ----- -1.296 RESID 57 (F): -3.955 ----- ----- -0.723 ----- -0.161 RESID 58 (W): 0.300 ----- ----- -1.709 ----- -1.033 RESID 59 (K): -1.060 ----- ----- -1.167 ----- 0.006 RESID 60 (V): -3.478 ----- ----- -0.308 ----- -0.309 RESID 61 (G): -1.228 ----- ----- 0.790 ----- -0.001 RESID 62 (H): -2.768 ----- ----- -0.854 ----- 0.160 RESID 63 (S): -1.095 ----- ----- -0.583 ----- 0.159 RESID 64 (I): 3.899 ----- ----- -0.501 ----- 0.048 RESID 65 (R): -1.042 ----- ----- 0.543 ----- 0.101 RESID 66 (H): -1.091 ----- ----- -0.829 ----- 0.912 RESID 67 (P): ----- ----- ----- -0.085 ----- ----- RESID 68 (D): -5.591 ----- ----- -1.406 ----- 0.181 RESID 69 (V): 1.286 ----- ----- -1.335 ----- -0.037 RESID 70 (E): -3.717 ----- ----- -0.338 ----- -0.083 RESID 71 (V): -1.846 ----- ----- -0.802 ----- -0.098 RESID 72 (D): 2.788 ----- ----- 0.514 ----- 0.070 RESID 73 (G): -0.545 ----- ----- -1.221 ----- -0.085 RESID 74 (F): -0.608 ----- ----- 0.486 ----- -0.054 RESID 75 (S): -3.541 ----- ----- -0.485 ----- -0.156 RESID 76 (E): -1.132 ----- ----- -0.313 ----- -0.126 RESID 77 (L): -1.683 ----- ----- -0.927 ----- -0.227 RESID 78 (R): -0.737 ----- ----- 0.358 ----- 0.197 RESID 79 (W): -0.161 ----- ----- 0.770 ----- 0.049 RESID 80 (D): -0.344 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.963 ----- ----- -0.318 ----- -0.487 RESID 82 (Q): 2.149 ----- ----- 0.448 ----- 0.371 RESID 83 (Q): -3.899 ----- ----- -0.544 ----- -0.089 RESID 84 (K): -1.380 ----- ----- -0.719 ----- -0.545 RESID 85 (V): 2.055 ----- ----- -0.602 ----- 0.288 RESID 86 (K): -2.257 ----- ----- 0.067 ----- 0.248 RESID 87 (K): -1.498 ----- ----- -1.175 ----- 0.343 RESID 88 (T): 0.710 ----- ----- 0.553 ----- -0.302 RESID 89 (A): 0.590 ----- ----- -0.089 ----- 0.136 RESID 90 (E): -1.177 ----- ----- -0.368 ----- 0.269 RESID 91 (A): -0.936 ----- ----- -1.209 ----- -0.328 RESID 92 (G): -4.476 ----- ----- 0.031 ----- -0.373 RESID 93 (G): -3.820 ----- ----- -0.699 ----- -0.504 RESID 94 (V): -2.423 ----- ----- 0.271 ----- -0.408 RESID 95 (T): -3.005 ----- ----- -0.861 ----- -0.412 RESID 96 (G): 0.242 ----- ----- -0.690 ----- 0.036 RESID 97 (K): -1.552 ----- ----- 0.320 ----- -0.194 RESID 98 (G): 1.949 ----- ----- 0.228 ----- 0.730 RESID 99 (Q): -1.365 ----- ----- 0.313 ----- -0.191 RESID 100 (D): 1.032 ----- ----- -0.302 ----- -0.098 RESID 101 (G): 1.561 ----- ----- 0.582 ----- -0.015 RESID 102 (I): -1.192 ----- ----- -0.242 ----- -0.258 RESID 103 (G): -4.929 ----- ----- 0.283 ----- -0.075 RESID 104 (S): -1.013 ----- ----- -0.301 ----- -0.231 RESID 105 (K): -0.527 ----- ----- -0.431 ----- 0.047 RESID 106 (A): 0.163 ----- ----- -0.362 ----- 0.364 RESID 107 (E): -1.772 ----- ----- -0.994 ----- -0.115 RESID 108 (K): 0.358 ----- ----- 0.388 ----- 0.302 RESID 109 (T): 0.500 ----- ----- 0.911 ----- -0.219 RESID 110 (L): -1.584 ----- ----- -0.812 ----- 0.655 RESID 111 (G): -1.745 ----- ----- 0.422 ----- -0.203 RESID 112 (D): -3.418 ----- ----- -0.594 ----- 0.487 RESID 113 (F): -2.169 ----- ----- -0.227 ----- -0.328 RESID 114 (A): -0.985 ----- ----- 0.156 ----- -0.417 RESID 115 (A): -4.038 ----- ----- -0.560 ----- 0.078 RESID 116 (E): -6.242 ----- ----- -0.593 ----- 0.348 RESID 117 (Y): -2.834 ----- ----- -0.351 ----- -0.505 RESID 118 (A): -1.748 ----- ----- 0.582 ----- 0.591 RESID 119 (K): -2.284 ----- ----- -0.504 ----- -1.989 RESID 120 (S): 3.888 ----- ----- -0.282 ----- 0.169 RESID 122 (R): -4.592 ----- ----- 0.153 ----- 1.113 RESID 123 (S): 3.780 ----- ----- -0.293 ----- 1.758 RESID 124 (T): 3.657 ----- ----- -0.154 ----- 0.791 RESID 125 (C): -0.076 ----- ----- -1.391 ----- -0.228 RESID 126 (K): 0.789 ----- ----- -1.359 ----- 0.527 RESID 127 (G): 4.146 ----- ----- -0.486 ----- 1.487 RESID 128 (C): 2.052 ----- ----- 0.769 ----- 0.409 RESID 129 (M): -0.145 ----- ----- -0.100 ----- -0.077 RESID 130 (E): -0.920 ----- ----- -1.168 ----- 0.825 RESID 131 (K): -3.277 ----- ----- -0.870 ----- 0.011 RESID 132 (I): -2.420 ----- ----- -0.522 ----- 0.150 RESID 133 (E): 1.738 ----- ----- 1.076 ----- 0.161 RESID 134 (K): -1.227 ----- ----- -0.129 ----- -0.323 RESID 135 (G): -1.335 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.686 ----- ----- -1.716 ----- -0.191 RESID 137 (V): -0.454 ----- ----- 0.487 ----- 0.124 RESID 138 (R): -3.117 ----- ----- -0.987 ----- 0.374 RESID 139 (L): -0.145 ----- ----- -0.719 ----- 0.179 RESID 140 (S): 3.196 ----- ----- -2.670 ----- 0.549 RESID 141 (K): -5.630 ----- ----- 0.146 ----- -0.274 RESID 142 (K): 0.250 ----- ----- -2.949 ----- -0.214 RESID 143 (M): -2.754 ----- ----- 0.238 ----- 0.222 RESID 144 (V): 3.129 ----- ----- 2.180 ----- -0.205 RESID 145 (D): 6.078 ----- ----- 0.120 ----- 1.312 RESID 146 (P): ----- -0.138 ----- -0.360 ----- ----- RESID 147 (E): -1.320 ----- ----- -0.757 ----- -0.087 RESID 148 (K): -0.755 ----- ----- -0.305 ----- 0.324 RESID 149 (P): ----- -0.086 ----- 0.339 ----- ----- RESID 150 (Q): 3.982 ----- ----- -0.500 ----- 1.038 RESID 151 (L): -0.934 ----- ----- -1.313 ----- -0.313 RESID 152 (G): -1.558 ----- ----- -0.552 ----- -0.019 RESID 153 (M): -0.746 ----- ----- -0.692 ----- -0.080 RESID 154 (I): -4.090 ----- ----- -0.311 ----- -0.533 RESID 155 (D): -9.386 ----- ----- 1.288 ----- -0.618 RESID 156 (R): -0.690 ----- ----- -0.337 ----- -0.350 RESID 157 (W): -3.518 ----- ----- 0.321 ----- 0.282 RESID 158 (Y): 0.059 ----- ----- -1.482 ----- 0.655 RESID 159 (H): -0.806 ----- ----- 1.865 ----- 1.262 RESID 160 (P): ----- -0.101 ----- 1.407 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.621 ----- 0.593 RESID 162 (C): 0.570 ----- ----- -0.136 ----- -1.033 RESID 163 (F): 2.823 ----- ----- -0.929 ----- 0.018 RESID 164 (V): -3.734 ----- ----- 0.068 ----- -0.129 RESID 165 (K): -1.238 ----- ----- -0.585 ----- -0.451 RESID 166 (N): -0.076 ----- ----- -0.041 ----- -0.246 RESID 167 (R): -0.947 ----- ----- 0.356 ----- -0.391 RESID 168 (E): -1.012 ----- ----- -0.399 ----- -0.131 RESID 169 (E): 2.851 ----- ----- 0.582 ----- -0.036 RESID 170 (L): 0.208 ----- ----- 0.160 ----- 0.099 RESID 171 (G): 0.231 ----- ----- -0.332 ----- 0.020 RESID 172 (F): 2.420 ----- ----- 1.663 ----- -0.064 RESID 173 (R): 1.544 ----- ----- -0.843 ----- -1.656 RESID 174 (P): ----- -0.330 ----- -0.095 ----- ----- RESID 175 (E): -4.352 ----- ----- 0.001 ----- 0.497 RESID 176 (Y): 2.913 ----- ----- -5.794 ----- 0.443 RESID 177 (S): -4.294 ----- ----- -0.637 ----- -1.496 RESID 178 (A): -2.444 ----- ----- -1.397 ----- -0.092 RESID 179 (S): -4.914 ----- ----- -0.930 ----- -0.778 RESID 180 (Q): -0.990 ----- ----- 0.267 ----- 0.350 RESID 181 (L): -1.954 ----- ----- -0.123 ----- 0.166 RESID 182 (K): 4.482 ----- ----- 0.994 ----- 0.366 RESID 183 (G): -0.995 ----- ----- -0.489 ----- 0.222 RESID 184 (F): -0.475 ----- ----- -0.385 ----- -0.023 RESID 185 (S): -6.894 ----- ----- -0.836 ----- -0.448 RESID 186 (L): -1.152 ----- ----- 0.255 ----- 0.013 RESID 187 (L): -1.283 ----- ----- 0.374 ----- -0.148 RESID 188 (A): -1.798 ----- ----- -0.394 ----- 0.354 RESID 189 (T): 1.152 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.771 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.698 ----- ----- -0.296 ----- -0.636 RESID 192 (K): 0.822 ----- ----- 0.375 ----- 0.346 RESID 193 (E): -3.880 ----- ----- -0.860 ----- 0.073 RESID 194 (A): -0.710 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.849 ----- ----- -0.591 ----- 0.359 RESID 196 (K): -0.340 ----- ----- -0.155 ----- 0.258 RESID 197 (K): -3.682 ----- ----- -0.926 ----- -0.508 RESID 198 (Q): -1.346 ----- ----- 0.031 ----- -0.376 RESID 199 (L): -4.641 ----- ----- -0.725 ----- -0.263 RESID 200 (P): ----- ----- ----- -0.394 ----- ----- RESID 201 (G): 1.011 ----- ----- -0.745 ----- -0.205 RESID 202 (V): 2.166 ----- ----- -1.570 ----- 0.230 RESID 203 (K): -1.994 ----- ----- 1.145 ----- 0.015 RESID 204 (S): 1.420 ----- ----- -0.842 ----- 0.002 RESID 205 (E): -5.408 ----- ----- -0.362 ----- 0.584 RESID 206 (G): 1.667 ----- ----- 0.225 ----- 0.436 RESID 207 (K): -2.459 ----- ----- -1.313 ----- -0.425 RESID 208 (R): -0.467 ----- ----- -0.503 ----- 0.081 RESID 209 (K): 2.979 ----- ----- 0.740 ----- 0.316 RESID 210 (G): 0.164 ----- ----- 0.436 ----- 0.278 RESID 211 (D): -1.186 ----- ----- -0.128 ----- -0.007 RESID 212 (E): -3.522 ----- ----- -0.194 ----- -0.205 RESID 213 (V): -0.413 ----- ----- -0.780 ----- 0.301 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 199 Average Difference: 0.960 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 4 Average Difference: 0.163 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 209 Average Difference: 0.364 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.041 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.810 -0.761 RESID 4 (S): N 117.200 117.200 113.130 4.070 RESID 4 (S): CA 58.033 58.033 58.406 -0.373 RESID 4 (S): H 8.517 8.517 7.770 0.747 RESID 5 (S): N 117.200 117.200 117.121 0.079 RESID 5 (S): CA 57.862 57.862 58.973 -1.111 RESID 5 (S): H 8.360 8.360 8.568 -0.208 RESID 6 (D): N 122.367 122.367 118.303 4.064 RESID 6 (D): CA 53.834 53.834 54.024 -0.190 RESID 6 (D): H 8.319 8.319 7.950 0.369 RESID 7 (K): N 120.499 120.499 119.453 1.046 RESID 7 (K): CA 55.812 55.812 56.874 -1.062 RESID 7 (K): H 8.147 8.147 7.875 0.272 RESID 8 (L): N 123.053 123.053 121.511 1.542 RESID 8 (L): CA 55.461 55.461 55.558 -0.097 RESID 8 (L): H 8.763 8.763 8.704 0.059 RESID 9 (Y): N 110.539 110.539 115.964 -5.425 RESID 9 (Y): CA 53.925 53.925 56.204 -2.279 RESID 9 (Y): H 6.704 6.704 7.426 -0.722 RESID 10 (R): N 120.781 120.781 120.514 0.267 RESID 10 (R): CA 54.084 54.084 54.769 -0.685 RESID 10 (R): H 8.290 8.290 8.836 -0.546 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.653 -1.559 RESID 11 (V): H 8.878 8.878 8.782 0.096 RESID 12 (E): N 119.267 119.267 124.222 -4.955 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.359 -1.777 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.793 0.640 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.010 3.784 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.684 2.294 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.276 -0.096 RESID 18 (R): H 8.473 8.473 7.571 0.902 RESID 19 (A): N 123.894 123.894 122.942 0.952 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.887 -1.195 RESID 20 (S): CA 56.681 56.681 56.558 0.123 RESID 20 (S): H 8.589 8.589 8.289 0.300 RESID 21 (C): N 125.273 125.273 125.124 0.149 RESID 21 (C): CA 57.694 57.694 59.509 -1.815 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.052 -0.865 RESID 22 (K): CA 55.880 55.880 57.633 -1.753 RESID 22 (K): H 8.556 8.556 8.178 0.378 RESID 23 (K): N 121.212 121.212 119.036 2.176 RESID 23 (K): CA 57.076 57.076 58.023 -0.947 RESID 23 (K): H 8.954 8.954 7.863 1.091 RESID 24 (C): N 116.990 116.990 116.899 0.091 RESID 24 (C): CA 58.788 58.788 57.854 0.934 RESID 24 (C): H 8.159 8.159 8.134 0.025 RESID 25 (S): N 116.069 116.069 113.927 2.142 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.258 -0.179 RESID 26 (E): N 120.600 120.600 122.479 -1.879 RESID 26 (E): CA 55.136 55.136 56.768 -1.632 RESID 26 (E): H 8.249 8.249 7.554 0.694 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.781 0.053 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.550 3.045 RESID 28 (I): CA 58.173 58.173 58.665 -0.492 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.184 0.395 RESID 30 (K): N 125.063 125.063 123.400 1.663 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.018 0.002 RESID 31 (D): CA 57.374 57.374 56.278 1.096 RESID 31 (D): H 9.131 9.131 8.918 0.213 RESID 32 (S): N 115.746 115.746 114.687 1.059 RESID 32 (S): CA 58.427 58.427 58.356 0.071 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.544 -2.447 RESID 33 (L): CA 55.794 55.794 55.425 0.369 RESID 33 (L): H 8.808 8.808 8.714 0.094 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.354 -0.747 RESID 35 (M): CA 53.003 53.003 54.401 -1.398 RESID 35 (M): H 8.521 8.521 8.665 -0.144 RESID 36 (A): N 123.494 123.494 122.105 1.389 RESID 36 (A): CA 49.299 49.299 50.082 -0.783 RESID 36 (A): H 9.440 9.440 8.831 0.609 RESID 37 (I): N 116.136 116.136 121.993 -5.857 RESID 37 (I): CA 59.805 59.805 59.698 0.107 RESID 37 (I): H 7.849 7.849 8.071 -0.222 RESID 38 (M): N 125.094 125.094 128.918 -3.824 RESID 38 (M): CA 52.292 52.292 55.391 -3.099 RESID 38 (M): H 8.242 8.242 8.425 -0.183 RESID 39 (V): N 121.400 121.400 115.674 5.726 RESID 39 (V): CA 59.383 59.383 60.178 -0.795 RESID 39 (V): H 8.523 8.523 8.094 0.429 RESID 40 (Q): N 123.935 123.935 125.298 -1.363 RESID 40 (Q): CA 55.578 55.578 56.074 -0.496 RESID 40 (Q): H 8.402 8.402 8.685 -0.283 RESID 42 (P): CA 62.881 62.881 64.852 -1.971 RESID 43 (M): N 116.094 116.094 116.489 -0.395 RESID 43 (M): CA 55.596 55.596 55.253 0.343 RESID 43 (M): H 8.014 8.014 7.664 0.350 RESID 44 (F): N 115.285 115.285 113.476 1.809 RESID 44 (F): CA 54.826 54.826 55.839 -1.013 RESID 44 (F): H 7.038 7.038 7.014 0.024 RESID 45 (D): N 118.794 118.794 122.425 -3.631 RESID 45 (D): CA 53.162 53.162 55.083 -1.921 RESID 45 (D): H 8.373 8.373 8.647 -0.274 RESID 46 (G): N 110.990 110.990 110.368 0.622 RESID 46 (G): CA 44.234 44.234 44.986 -0.752 RESID 46 (G): H 7.382 7.382 8.020 -0.638 RESID 47 (K): N 116.894 116.894 121.245 -4.351 RESID 47 (K): CA 54.030 54.030 54.818 -0.788 RESID 47 (K): H 8.049 8.049 8.302 -0.253 RESID 48 (V): N 116.436 116.436 126.658 -10.222 RESID 48 (V): CA 56.703 56.703 59.058 -2.355 RESID 48 (V): H 8.920 8.920 8.810 0.110 RESID 49 (P): CA 61.596 61.596 61.395 0.201 RESID 50 (H): N 124.294 124.294 123.098 1.196 RESID 50 (H): CA 53.907 53.907 55.106 -1.199 RESID 50 (H): H 8.678 8.678 7.620 1.058 RESID 51 (W): N 121.479 121.479 124.425 -2.946 RESID 51 (W): CA 57.129 57.129 56.820 0.309 RESID 51 (W): H 8.756 8.756 8.177 0.579 RESID 52 (Y): N 114.163 114.163 115.648 -1.485 RESID 52 (Y): CA 56.066 56.066 57.392 -1.326 RESID 52 (Y): H 9.313 9.313 9.209 0.104 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.171 1.433 RESID 53 (H): H 8.838 8.838 8.414 0.424 RESID 54 (F): N 123.038 123.038 124.318 -1.280 RESID 54 (F): CA 63.458 63.458 62.485 0.973 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.956 -5.978 RESID 55 (S): CA 61.219 61.219 61.678 -0.459 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.570 -1.831 RESID 56 (C): CA 62.790 62.790 62.261 0.529 RESID 56 (C): H 7.016 7.016 8.303 -1.287 RESID 57 (F): N 117.761 117.761 121.648 -3.887 RESID 57 (F): CA 60.929 60.929 61.625 -0.696 RESID 57 (F): H 8.017 8.017 8.130 -0.113 RESID 58 (W): N 114.702 114.702 114.041 0.661 RESID 58 (W): CA 56.453 56.453 57.968 -1.514 RESID 58 (W): H 6.496 6.496 7.495 -0.999 RESID 59 (K): N 117.393 117.393 116.224 1.169 RESID 59 (K): CA 56.514 56.514 57.346 -0.832 RESID 59 (K): H 7.539 7.539 7.620 -0.081 RESID 60 (V): N 114.682 114.682 116.793 -2.111 RESID 60 (V): CA 62.105 62.105 62.435 -0.330 RESID 60 (V): H 7.072 7.072 7.181 -0.109 RESID 61 (G): N 105.827 105.827 107.011 -1.184 RESID 61 (G): CA 45.394 45.394 44.546 0.848 RESID 61 (G): H 7.428 7.428 7.403 0.025 RESID 62 (H): N 119.294 119.294 121.678 -2.384 RESID 62 (H): CA 55.540 55.540 56.425 -0.885 RESID 62 (H): H 7.560 7.560 7.414 0.146 RESID 63 (S): N 116.800 116.800 117.147 -0.347 RESID 63 (S): CA 57.052 57.052 57.261 -0.210 RESID 63 (S): H 8.374 8.374 8.112 0.262 RESID 64 (I): N 125.724 125.724 123.457 2.267 RESID 64 (I): CA 60.192 60.192 61.102 -0.910 RESID 64 (I): H 8.765 8.765 8.833 -0.068 RESID 65 (R): N 126.352 126.352 126.734 -0.382 RESID 65 (R): CA 56.787 56.787 56.086 0.701 RESID 65 (R): H 8.989 8.989 8.822 0.167 RESID 66 (H): N 115.852 115.852 117.241 -1.389 RESID 66 (H): CA 51.801 51.801 52.918 -1.117 RESID 66 (H): H 8.828 8.828 7.839 0.989 RESID 67 (P): CA 65.218 65.218 65.302 -0.084 RESID 68 (D): N 110.757 110.757 116.359 -5.602 RESID 68 (D): CA 54.924 54.924 56.331 -1.407 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.296 1.326 RESID 69 (V): CA 62.228 62.228 63.471 -1.243 RESID 69 (V): H 7.165 7.165 7.230 -0.065 RESID 70 (E): N 115.759 115.759 119.178 -3.419 RESID 70 (E): CA 57.436 57.436 57.698 -0.262 RESID 70 (E): H 7.841 7.841 7.913 -0.072 RESID 71 (V): N 117.015 117.015 118.879 -1.864 RESID 71 (V): CA 60.245 60.245 61.051 -0.806 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.202 0.505 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.500 -0.554 RESID 73 (G): CA 44.920 44.920 46.140 -1.220 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.148 -0.615 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.700 -3.546 RESID 75 (S): CA 60.174 60.174 60.663 -0.489 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.139 -1.139 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.919 -1.684 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.426 0.192 RESID 79 (W): N 124.564 124.564 124.725 -0.161 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.824 -0.339 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.695 -0.970 RESID 81 (D): CA 56.611 56.611 56.935 -0.324 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.129 2.147 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.175 0.285 RESID 86 (K): N 118.221 118.221 120.478 -2.257 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.035 -1.513 RESID 87 (K): CA 58.507 58.507 59.653 -1.145 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.749 0.268 RESID 88 (T): CA 66.081 66.081 65.764 0.317 RESID 88 (T): H 7.837 7.837 8.105 -0.268 RESID 89 (A): N 123.210 123.210 121.165 2.045 RESID 89 (A): CA 54.197 54.197 54.314 -0.117 RESID 89 (A): H 7.830 7.830 7.596 0.234 RESID 90 (E): N 116.765 116.765 119.257 -2.492 RESID 90 (E): CA 57.866 57.866 57.996 -0.130 RESID 90 (E): H 7.712 7.712 7.509 0.203 RESID 91 (A): N 120.568 120.568 122.607 -2.039 RESID 91 (A): CA 52.512 52.512 53.208 -0.696 RESID 91 (A): H 7.473 7.473 7.813 -0.340 RESID 92 (G): N 106.372 106.372 108.058 -1.686 RESID 92 (G): CA 45.200 45.200 45.017 0.183 RESID 92 (G): H 7.896 7.896 7.864 0.032 RESID 93 (G): N 106.355 106.355 109.063 -2.708 RESID 93 (G): CA 44.404 44.404 45.022 -0.618 RESID 93 (G): H 7.772 7.772 8.408 -0.636 RESID 94 (V): N 118.147 118.147 121.769 -3.622 RESID 94 (V): CA 61.921 61.921 61.442 0.479 RESID 94 (V): H 7.838 7.838 7.742 0.096 RESID 95 (T): N 116.905 116.905 118.384 -1.479 RESID 95 (T): CA 61.544 61.544 61.625 -0.081 RESID 95 (T): H 8.147 8.147 8.485 -0.338 RESID 96 (G): N 110.815 110.815 111.412 -0.597 RESID 96 (G): CA 44.858 44.858 45.333 -0.475 RESID 96 (G): H 8.318 8.318 8.232 0.087 RESID 97 (K): N 120.781 120.781 119.963 0.818 RESID 97 (K): CA 55.966 55.966 56.784 -0.818 RESID 97 (K): H 8.245 8.245 8.328 -0.083 RESID 98 (G): N 109.911 109.911 107.367 2.544 RESID 98 (G): CA 45.016 45.016 45.413 -0.397 RESID 98 (G): H 8.485 8.485 8.045 0.440 RESID 99 (Q): N 119.745 119.745 121.330 -1.585 RESID 99 (Q): CA 55.478 55.478 55.528 -0.050 RESID 99 (Q): H 8.291 8.291 8.212 0.079 RESID 100 (D): N 120.767 120.767 121.711 -0.944 RESID 100 (D): CA 54.258 54.258 53.788 0.470 RESID 100 (D): H 8.372 8.372 8.182 0.190 RESID 101 (G): N 108.642 108.642 111.402 -2.760 RESID 101 (G): CA 45.087 45.087 44.531 0.556 RESID 101 (G): H 8.273 8.273 8.320 -0.047 RESID 102 (I): N 119.653 119.653 119.177 0.476 RESID 102 (I): CA 61.114 61.114 61.141 -0.027 RESID 102 (I): H 7.990 7.990 8.429 -0.439 RESID 103 (G): N 112.288 112.288 114.214 -1.926 RESID 103 (G): CA 44.990 44.990 44.853 0.137 RESID 103 (G): H 8.517 8.517 8.325 0.192 RESID 104 (S): N 115.552 115.552 117.121 -1.569 RESID 104 (S): CA 58.120 58.120 58.044 0.076 RESID 104 (S): H 8.163 8.163 8.445 -0.282 RESID 105 (K): N 122.601 122.601 123.275 -0.674 RESID 105 (K): CA 56.058 56.058 57.047 -0.989 RESID 105 (K): H 8.337 8.337 8.496 -0.159 RESID 106 (A): N 124.219 124.219 122.291 1.928 RESID 106 (A): CA 52.213 52.213 52.360 -0.147 RESID 106 (A): H 8.153 8.153 7.638 0.515 RESID 107 (E): N 119.472 119.472 117.702 1.770 RESID 107 (E): CA 55.794 55.794 56.620 -0.826 RESID 107 (E): H 8.239 8.239 8.693 -0.454 RESID 108 (K): N 123.677 123.677 122.318 1.359 RESID 108 (K): CA 56.383 56.383 55.648 0.735 RESID 108 (K): H 8.605 8.605 7.868 0.737 RESID 109 (T): N 115.958 115.958 114.174 1.784 RESID 109 (T): CA 62.041 62.041 61.344 0.697 RESID 109 (T): H 8.021 8.021 8.446 -0.425 RESID 110 (L): N 127.056 127.056 125.904 1.152 RESID 110 (L): CA 54.258 54.258 55.402 -1.144 RESID 110 (L): H 8.920 8.920 8.349 0.571 RESID 111 (G): N 106.863 106.863 107.943 -1.080 RESID 111 (G): CA 45.622 45.622 45.416 0.206 RESID 111 (G): H 8.418 8.418 8.426 -0.008 RESID 112 (D): N 115.365 115.365 119.064 -3.699 RESID 112 (D): CA 53.565 53.565 53.815 -0.250 RESID 112 (D): H 8.680 8.680 8.208 0.472 RESID 113 (F): N 115.749 115.749 117.934 -2.185 RESID 113 (F): CA 56.112 56.112 56.395 -0.283 RESID 113 (F): H 7.232 7.232 7.563 -0.331 RESID 114 (A): N 123.603 123.603 124.559 -0.956 RESID 114 (A): CA 50.537 50.537 50.418 0.119 RESID 114 (A): H 8.392 8.392 8.800 -0.408 RESID 115 (A): N 118.473 118.473 122.510 -4.037 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.536 0.080 RESID 116 (E): N 114.847 114.847 121.081 -6.234 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.134 -2.835 RESID 117 (Y): CA 57.752 57.752 58.104 -0.352 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.349 -1.763 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.132 -2.280 RESID 119 (K): CA 58.120 58.120 58.620 -0.500 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.586 -4.592 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.741 3.653 RESID 124 (T): CA 61.652 61.652 61.805 -0.153 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.585 -0.083 RESID 125 (C): CA 57.197 57.197 58.599 -1.402 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.614 0.780 RESID 126 (K): CA 55.136 55.136 56.489 -1.353 RESID 126 (K): H 8.638 8.638 8.005 0.633 RESID 127 (G): N 111.594 111.594 107.449 4.145 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.664 1.490 RESID 128 (C): N 119.591 119.591 117.533 2.058 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.435 -0.139 RESID 129 (M): CA 56.505 56.505 56.608 -0.103 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.984 -0.921 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.885 -0.871 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.671 -2.430 RESID 132 (I): CA 60.376 60.376 60.899 -0.523 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.196 1.734 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.442 -1.231 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.089 -0.453 RESID 137 (V): CA 64.089 64.089 63.606 0.483 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.578 -3.108 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.767 -0.152 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.900 0.180 RESID 140 (S): N 115.766 115.766 112.671 3.095 RESID 140 (S): CA 54.504 54.504 57.216 -2.712 RESID 140 (S): H 9.278 9.278 8.728 0.550 RESID 141 (K): N 118.714 118.714 124.621 -5.907 RESID 141 (K): CA 54.680 54.680 54.085 0.595 RESID 141 (K): H 7.840 7.840 8.121 -0.281 RESID 142 (K): N 126.494 126.494 124.860 1.634 RESID 142 (K): CA 54.522 54.522 57.239 -2.717 RESID 142 (K): H 8.063 8.063 8.098 -0.035 RESID 143 (M): N 119.894 119.894 123.129 -3.235 RESID 143 (M): CA 54.675 54.675 54.398 0.277 RESID 143 (M): H 8.804 8.804 8.657 0.147 RESID 144 (V): N 122.028 122.028 124.240 -2.212 RESID 144 (V): CA 61.645 61.645 61.278 0.367 RESID 144 (V): H 8.193 8.193 8.633 -0.440 RESID 145 (D): N 131.694 131.694 126.481 5.213 RESID 145 (D): CA 50.326 50.326 51.287 -0.961 RESID 145 (D): H 9.811 9.811 8.642 1.169 RESID 146 (P): HA 4.108 4.108 4.254 -0.146 RESID 146 (P): CA 64.107 64.107 64.196 -0.089 RESID 147 (E): N 115.294 115.294 115.963 -0.669 RESID 147 (E): CA 56.541 56.541 56.980 -0.439 RESID 147 (E): H 8.320 8.320 8.690 -0.370 RESID 148 (K): N 117.929 117.929 120.481 -2.552 RESID 148 (K): CA 53.097 53.097 53.093 0.005 RESID 148 (K): H 7.660 7.660 7.353 0.307 RESID 149 (P): HA 4.233 4.233 4.340 -0.107 RESID 149 (P): CA 64.886 64.886 64.562 0.324 RESID 150 (Q): N 119.531 119.531 115.226 4.305 RESID 150 (Q): CA 56.883 56.883 57.209 -0.326 RESID 150 (Q): H 9.378 9.378 8.314 1.064 RESID 151 (L): N 117.441 117.441 118.472 -1.031 RESID 151 (L): CA 54.333 54.333 55.516 -1.183 RESID 151 (L): H 7.142 7.142 7.448 -0.306 RESID 152 (G): N 103.991 103.991 105.640 -1.649 RESID 152 (G): CA 44.272 44.272 44.792 -0.520 RESID 152 (G): H 7.441 7.441 7.434 0.007 RESID 153 (M): N 120.094 120.094 121.526 -1.432 RESID 153 (M): CA 55.456 55.456 56.059 -0.603 RESID 153 (M): H 8.224 8.224 8.248 -0.024 RESID 154 (I): N 121.419 121.419 120.733 0.686 RESID 154 (I): CA 58.867 58.867 59.428 -0.561 RESID 154 (I): H 8.168 8.168 8.495 -0.327 RESID 155 (D): N 118.739 118.739 126.372 -7.633 RESID 155 (D): CA 55.803 55.803 54.633 1.170 RESID 155 (D): H 7.966 7.966 8.598 -0.632 RESID 156 (R): N 123.603 123.603 124.243 -0.640 RESID 156 (R): CA 54.689 54.689 55.031 -0.342 RESID 156 (R): H 7.803 7.803 8.129 -0.326 RESID 157 (W): N 122.394 122.394 125.909 -3.515 RESID 157 (W): CA 56.769 56.769 56.439 0.330 RESID 157 (W): H 8.527 8.527 8.242 0.285 RESID 158 (Y): N 114.400 114.400 114.353 0.047 RESID 158 (Y): CA 56.389 56.389 57.862 -1.473 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.399 -0.796 RESID 159 (H): CA 57.330 57.330 55.445 1.885 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.200 -0.104 RESID 160 (P): CA 67.118 67.118 65.706 1.413 RESID 161 (G): N 102.275 102.275 107.742 -5.467 RESID 161 (G): CA 46.543 46.543 47.167 -0.624 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.634 0.573 RESID 162 (C): CA 62.166 62.166 62.299 -0.133 RESID 162 (C): H 7.172 7.172 8.206 -1.034 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.589 -3.731 RESID 164 (V): CA 66.673 66.673 66.607 0.066 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.720 -1.247 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.725 -0.076 RESID 166 (N): CA 52.635 52.635 52.682 -0.047 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.088 -0.943 RESID 167 (R): CA 60.481 60.481 60.126 0.355 RESID 167 (R): H 7.119 7.119 7.513 -0.394 RESID 168 (E): N 118.509 118.509 119.526 -1.017 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 119.905 2.834 RESID 169 (E): CA 58.892 58.892 58.267 0.625 RESID 169 (E): H 8.395 8.395 8.465 -0.070 RESID 170 (L): N 115.955 115.955 116.331 -0.376 RESID 170 (L): CA 54.925 54.925 54.684 0.241 RESID 170 (L): H 7.761 7.761 7.663 0.098 RESID 171 (G): N 106.618 106.618 106.403 0.215 RESID 171 (G): CA 45.188 45.188 45.514 -0.326 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.326 2.412 RESID 172 (F): CA 57.734 57.734 56.090 1.645 RESID 172 (F): H 8.125 8.125 8.192 -0.067 RESID 173 (R): N 126.794 126.794 125.242 1.552 RESID 173 (R): CA 55.154 55.154 55.996 -0.842 RESID 173 (R): H 5.925 5.925 7.573 -1.648 RESID 174 (P): HA 4.175 4.175 4.509 -0.334 RESID 174 (P): CA 65.163 65.163 65.263 -0.100 RESID 175 (E): N 112.619 112.619 117.105 -4.486 RESID 175 (E): CA 56.944 56.944 57.016 -0.072 RESID 175 (E): H 8.966 8.966 8.536 0.430 RESID 176 (Y): N 122.386 122.386 119.464 2.922 RESID 176 (Y): CA 52.993 52.993 58.820 -5.827 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.591 -4.339 RESID 177 (S): CA 55.415 55.415 56.044 -0.629 RESID 177 (S): H 8.126 8.126 9.630 -1.504 RESID 178 (A): N 121.897 121.897 124.343 -2.446 RESID 178 (A): CA 53.959 53.959 55.359 -1.400 RESID 178 (A): H 8.449 8.449 8.546 -0.097 RESID 179 (S): N 106.363 106.363 111.079 -4.716 RESID 179 (S): CA 58.892 58.892 59.770 -0.878 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.283 -0.943 RESID 180 (Q): CA 55.953 55.953 55.766 0.187 RESID 180 (Q): H 7.598 7.598 7.262 0.336 RESID 181 (L): N 119.508 119.508 121.402 -1.894 RESID 181 (L): CA 55.136 55.136 55.227 -0.091 RESID 181 (L): H 7.652 7.652 7.476 0.176 RESID 182 (K): N 128.519 128.519 125.119 3.400 RESID 182 (K): CA 58.640 58.640 58.044 0.596 RESID 182 (K): H 9.088 9.088 8.668 0.420 RESID 183 (G): N 113.965 113.965 114.965 -1.000 RESID 183 (G): CA 44.902 44.902 45.387 -0.485 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.551 -6.898 RESID 185 (S): CA 60.578 60.578 61.414 -0.836 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.442 0.256 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.079 -1.280 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.038 -1.786 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.400 0.353 RESID 189 (T): N 118.939 118.939 117.793 1.146 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.281 -0.700 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.683 -3.883 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.845 -0.591 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.253 -0.334 RESID 196 (K): CA 59.454 59.454 59.604 -0.150 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.978 -3.680 RESID 197 (K): CA 58.085 58.085 59.006 -0.921 RESID 197 (K): H 7.322 7.322 7.827 -0.505 RESID 198 (Q): N 115.826 115.826 117.177 -1.351 RESID 198 (Q): CA 57.281 57.281 57.249 0.032 RESID 198 (Q): H 7.315 7.315 7.693 -0.378 RESID 199 (L): N 117.828 117.828 122.471 -4.643 RESID 199 (L): CA 51.380 51.380 52.107 -0.727 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 63.339 0.188 RESID 201 (G): N 108.409 108.409 107.395 1.014 RESID 201 (G): CA 44.297 44.297 44.540 -0.243 RESID 201 (G): H 8.370 8.370 7.973 0.397 RESID 202 (V): N 120.044 120.044 119.996 0.048 RESID 202 (V): CA 61.298 61.298 62.714 -1.416 RESID 202 (V): H 8.050 8.050 8.311 -0.261 RESID 203 (K): N 124.891 124.891 121.846 3.045 RESID 203 (K): CA 55.636 55.636 55.603 0.033 RESID 203 (K): H 8.350 8.350 8.341 0.009 RESID 204 (S): N 117.895 117.895 115.446 2.449 RESID 204 (S): CA 57.849 57.849 57.942 -0.093 RESID 204 (S): H 8.375 8.375 8.513 -0.138 RESID 205 (E): N 123.136 123.136 123.756 -0.620 RESID 205 (E): CA 56.237 56.237 56.581 -0.344 RESID 205 (E): H 8.516 8.516 8.859 -0.343 RESID 206 (G): N 109.546 109.546 107.979 1.567 RESID 206 (G): CA 44.867 44.867 44.921 -0.054 RESID 206 (G): H 8.378 8.378 8.403 -0.025 RESID 207 (K): N 120.795 120.795 118.819 1.976 RESID 207 (K): CA 55.675 55.675 56.612 -0.937 RESID 207 (K): H 8.120 8.120 8.267 -0.147 RESID 208 (R): N 122.719 122.719 119.005 3.714 RESID 208 (R): CA 55.610 55.610 56.989 -1.379 RESID 208 (R): H 8.403 8.403 8.017 0.386 RESID 209 (K): N 122.771 122.771 121.502 1.269 RESID 209 (K): CA 56.294 56.294 57.169 -0.875 RESID 209 (K): H 8.344 8.344 8.899 -0.555 RESID 210 (G): N 110.488 110.488 107.709 2.779 RESID 210 (G): CA 45.060 45.060 45.395 -0.335 RESID 210 (G): H 8.587 8.587 8.034 0.553 RESID 211 (D): N 120.011 120.011 120.053 -0.042 RESID 211 (D): CA 53.933 53.933 54.609 -0.677 RESID 211 (D): H 8.192 8.192 8.298 -0.106 RESID 212 (E): N 120.328 120.328 119.293 1.035 RESID 212 (E): CA 56.435 56.435 55.795 0.640 RESID 212 (E): H 8.386 8.386 8.188 0.198 RESID 213 (V): N 119.504 119.504 122.832 -3.328 RESID 213 (V): CA 61.539 61.539 63.254 -1.715 RESID 213 (V): H 8.070 8.070 7.757 0.313 N HA C CA CB H RESID 4 (S): 4.070 ----- ----- -0.373 ----- 0.747 RESID 5 (S): 0.079 ----- ----- -1.111 ----- -0.208 RESID 6 (D): 4.064 ----- ----- -0.190 ----- 0.369 RESID 7 (K): 1.046 ----- ----- -1.062 ----- 0.272 RESID 8 (L): 1.542 ----- ----- -0.097 ----- 0.059 RESID 9 (Y): -5.425 ----- ----- -2.279 ----- -0.722 RESID 10 (R): 0.267 ----- ----- -0.685 ----- -0.546 RESID 11 (V): -1.866 ----- ----- -1.559 ----- 0.096 RESID 12 (E): -4.955 ----- ----- -0.524 ----- 0.019 RESID 13 (Y): -1.898 ----- ----- -0.638 ----- -0.562 RESID 14 (A): -1.777 ----- ----- 0.868 ----- 0.640 RESID 15 (K): -1.797 ----- ----- -0.482 ----- -1.953 RESID 16 (S): 3.784 ----- ----- 0.037 ----- 0.310 RESID 17 (G): 2.294 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.666 ----- ----- -0.096 ----- 0.902 RESID 19 (A): 0.952 ----- ----- -0.514 ----- 0.704 RESID 20 (S): -1.195 ----- ----- 0.123 ----- 0.300 RESID 21 (C): 0.149 ----- ----- -1.815 ----- -0.676 RESID 22 (K): -0.865 ----- ----- -1.753 ----- 0.378 RESID 23 (K): 2.176 ----- ----- -0.947 ----- 1.091 RESID 24 (C): 0.091 ----- ----- 0.934 ----- 0.025 RESID 25 (S): 2.142 ----- ----- 0.821 ----- -0.179 RESID 26 (E): -1.879 ----- ----- -1.632 ----- 0.694 RESID 27 (S): 0.539 ----- ----- 0.053 ----- 0.059 RESID 28 (I): 3.045 ----- ----- -0.492 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.395 ----- ----- RESID 30 (K): 1.663 ----- ----- -0.187 ----- 0.423 RESID 31 (D): 0.002 ----- ----- 1.096 ----- 0.213 RESID 32 (S): 1.059 ----- ----- 0.071 ----- 0.134 RESID 33 (L): -2.447 ----- ----- 0.369 ----- 0.094 RESID 34 (R): 0.118 ----- ----- -0.593 ----- 0.479 RESID 35 (M): -0.747 ----- ----- -1.398 ----- -0.144 RESID 36 (A): 1.389 ----- ----- -0.783 ----- 0.609 RESID 37 (I): -5.857 ----- ----- 0.107 ----- -0.222 RESID 38 (M): -3.824 ----- ----- -3.099 ----- -0.183 RESID 39 (V): 5.726 ----- ----- -0.795 ----- 0.429 RESID 40 (Q): -1.363 ----- ----- -0.496 ----- -0.283 RESID 42 (P): ----- ----- ----- -1.971 ----- ----- RESID 43 (M): -0.395 ----- ----- 0.343 ----- 0.350 RESID 44 (F): 1.809 ----- ----- -1.013 ----- 0.024 RESID 45 (D): -3.631 ----- ----- -1.921 ----- -0.274 RESID 46 (G): 0.622 ----- ----- -0.752 ----- -0.638 RESID 47 (K): -4.351 ----- ----- -0.788 ----- -0.253 RESID 48 (V): -10.222 ----- ----- -2.355 ----- 0.110 RESID 49 (P): ----- ----- ----- 0.201 ----- ----- RESID 50 (H): 1.196 ----- ----- -1.199 ----- 1.058 RESID 51 (W): -2.946 ----- ----- 0.309 ----- 0.579 RESID 52 (Y): -1.485 ----- ----- -1.326 ----- 0.104 RESID 53 (H): -1.940 ----- ----- 1.433 ----- 0.424 RESID 54 (F): -1.280 ----- ----- 0.973 ----- 0.206 RESID 55 (S): -5.978 ----- ----- -0.459 ----- 0.520 RESID 56 (C): -1.831 ----- ----- 0.529 ----- -1.287 RESID 57 (F): -3.887 ----- ----- -0.696 ----- -0.113 RESID 58 (W): 0.661 ----- ----- -1.514 ----- -0.999 RESID 59 (K): 1.169 ----- ----- -0.832 ----- -0.081 RESID 60 (V): -2.111 ----- ----- -0.330 ----- -0.109 RESID 61 (G): -1.184 ----- ----- 0.848 ----- 0.025 RESID 62 (H): -2.384 ----- ----- -0.885 ----- 0.146 RESID 63 (S): -0.347 ----- ----- -0.210 ----- 0.262 RESID 64 (I): 2.267 ----- ----- -0.910 ----- -0.068 RESID 65 (R): -0.382 ----- ----- 0.701 ----- 0.167 RESID 66 (H): -1.389 ----- ----- -1.117 ----- 0.989 RESID 67 (P): ----- ----- ----- -0.084 ----- ----- RESID 68 (D): -5.602 ----- ----- -1.407 ----- 0.178 RESID 69 (V): 1.326 ----- ----- -1.243 ----- -0.065 RESID 70 (E): -3.419 ----- ----- -0.262 ----- -0.072 RESID 71 (V): -1.864 ----- ----- -0.806 ----- -0.101 RESID 72 (D): 2.775 ----- ----- 0.505 ----- 0.066 RESID 73 (G): -0.554 ----- ----- -1.220 ----- -0.086 RESID 74 (F): -0.615 ----- ----- 0.486 ----- -0.057 RESID 75 (S): -3.546 ----- ----- -0.489 ----- -0.158 RESID 76 (E): -1.139 ----- ----- -0.313 ----- -0.128 RESID 77 (L): -1.684 ----- ----- -0.931 ----- -0.229 RESID 78 (R): -0.735 ----- ----- 0.360 ----- 0.192 RESID 79 (W): -0.161 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.339 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.970 ----- ----- -0.324 ----- -0.488 RESID 82 (Q): 2.147 ----- ----- 0.445 ----- 0.367 RESID 83 (Q): -3.899 ----- ----- -0.546 ----- -0.090 RESID 84 (K): -1.378 ----- ----- -0.720 ----- -0.547 RESID 85 (V): 2.060 ----- ----- -0.602 ----- 0.285 RESID 86 (K): -2.257 ----- ----- 0.070 ----- 0.248 RESID 87 (K): -1.513 ----- ----- -1.145 ----- 0.347 RESID 88 (T): 0.268 ----- ----- 0.317 ----- -0.268 RESID 89 (A): 2.045 ----- ----- -0.117 ----- 0.234 RESID 90 (E): -2.492 ----- ----- -0.130 ----- 0.203 RESID 91 (A): -2.039 ----- ----- -0.696 ----- -0.340 RESID 92 (G): -1.686 ----- ----- 0.183 ----- 0.032 RESID 93 (G): -2.708 ----- ----- -0.618 ----- -0.636 RESID 94 (V): -3.622 ----- ----- 0.479 ----- 0.096 RESID 95 (T): -1.479 ----- ----- -0.081 ----- -0.338 RESID 96 (G): -0.597 ----- ----- -0.475 ----- 0.087 RESID 97 (K): 0.818 ----- ----- -0.818 ----- -0.083 RESID 98 (G): 2.544 ----- ----- -0.397 ----- 0.440 RESID 99 (Q): -1.585 ----- ----- -0.050 ----- 0.079 RESID 100 (D): -0.944 ----- ----- 0.470 ----- 0.190 RESID 101 (G): -2.760 ----- ----- 0.556 ----- -0.047 RESID 102 (I): 0.476 ----- ----- -0.027 ----- -0.439 RESID 103 (G): -1.926 ----- ----- 0.137 ----- 0.192 RESID 104 (S): -1.569 ----- ----- 0.076 ----- -0.282 RESID 105 (K): -0.674 ----- ----- -0.989 ----- -0.159 RESID 106 (A): 1.928 ----- ----- -0.147 ----- 0.515 RESID 107 (E): 1.770 ----- ----- -0.826 ----- -0.454 RESID 108 (K): 1.359 ----- ----- 0.735 ----- 0.737 RESID 109 (T): 1.784 ----- ----- 0.697 ----- -0.425 RESID 110 (L): 1.152 ----- ----- -1.144 ----- 0.571 RESID 111 (G): -1.080 ----- ----- 0.206 ----- -0.008 RESID 112 (D): -3.699 ----- ----- -0.250 ----- 0.472 RESID 113 (F): -2.185 ----- ----- -0.283 ----- -0.331 RESID 114 (A): -0.956 ----- ----- 0.119 ----- -0.408 RESID 115 (A): -4.037 ----- ----- -0.558 ----- 0.080 RESID 116 (E): -6.234 ----- ----- -0.596 ----- 0.348 RESID 117 (Y): -2.835 ----- ----- -0.352 ----- -0.506 RESID 118 (A): -1.763 ----- ----- 0.582 ----- 0.591 RESID 119 (K): -2.280 ----- ----- -0.500 ----- -1.990 RESID 120 (S): 3.883 ----- ----- -0.285 ----- 0.169 RESID 122 (R): -4.592 ----- ----- 0.154 ----- 1.113 RESID 123 (S): 3.776 ----- ----- -0.292 ----- 1.758 RESID 124 (T): 3.653 ----- ----- -0.153 ----- 0.791 RESID 125 (C): -0.083 ----- ----- -1.402 ----- -0.229 RESID 126 (K): 0.780 ----- ----- -1.353 ----- 0.633 RESID 127 (G): 4.145 ----- ----- -0.486 ----- 1.490 RESID 128 (C): 2.058 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.139 ----- ----- -0.103 ----- -0.076 RESID 130 (E): -0.921 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.277 ----- ----- -0.871 ----- 0.011 RESID 132 (I): -2.430 ----- ----- -0.523 ----- 0.150 RESID 133 (E): 1.734 ----- ----- 1.080 ----- 0.159 RESID 134 (K): -1.231 ----- ----- -0.129 ----- -0.325 RESID 135 (G): -1.336 ----- ----- -0.014 ----- 0.010 RESID 136 (Q): -2.684 ----- ----- -1.714 ----- -0.192 RESID 137 (V): -0.453 ----- ----- 0.483 ----- 0.124 RESID 138 (R): -3.108 ----- ----- -0.989 ----- 0.376 RESID 139 (L): -0.152 ----- ----- -0.719 ----- 0.180 RESID 140 (S): 3.095 ----- ----- -2.712 ----- 0.550 RESID 141 (K): -5.907 ----- ----- 0.595 ----- -0.281 RESID 142 (K): 1.634 ----- ----- -2.717 ----- -0.035 RESID 143 (M): -3.235 ----- ----- 0.277 ----- 0.147 RESID 144 (V): -2.212 ----- ----- 0.367 ----- -0.440 RESID 145 (D): 5.213 ----- ----- -0.961 ----- 1.169 RESID 146 (P): ----- -0.146 ----- -0.089 ----- ----- RESID 147 (E): -0.669 ----- ----- -0.439 ----- -0.370 RESID 148 (K): -2.552 ----- ----- 0.005 ----- 0.307 RESID 149 (P): ----- -0.107 ----- 0.324 ----- ----- RESID 150 (Q): 4.305 ----- ----- -0.326 ----- 1.064 RESID 151 (L): -1.031 ----- ----- -1.183 ----- -0.306 RESID 152 (G): -1.649 ----- ----- -0.520 ----- 0.007 RESID 153 (M): -1.432 ----- ----- -0.603 ----- -0.024 RESID 154 (I): 0.686 ----- ----- -0.561 ----- -0.327 RESID 155 (D): -7.633 ----- ----- 1.170 ----- -0.632 RESID 156 (R): -0.640 ----- ----- -0.342 ----- -0.326 RESID 157 (W): -3.515 ----- ----- 0.330 ----- 0.285 RESID 158 (Y): 0.047 ----- ----- -1.473 ----- 0.658 RESID 159 (H): -0.796 ----- ----- 1.885 ----- 1.264 RESID 160 (P): ----- -0.104 ----- 1.413 ----- ----- RESID 161 (G): -5.467 ----- ----- -0.624 ----- 0.592 RESID 162 (C): 0.573 ----- ----- -0.133 ----- -1.034 RESID 163 (F): 2.818 ----- ----- -0.932 ----- 0.018 RESID 164 (V): -3.731 ----- ----- 0.066 ----- -0.128 RESID 165 (K): -1.247 ----- ----- -0.585 ----- -0.452 RESID 166 (N): -0.076 ----- ----- -0.047 ----- -0.247 RESID 167 (R): -0.943 ----- ----- 0.355 ----- -0.394 RESID 168 (E): -1.017 ----- ----- -0.398 ----- -0.133 RESID 169 (E): 2.834 ----- ----- 0.625 ----- -0.070 RESID 170 (L): -0.376 ----- ----- 0.241 ----- 0.098 RESID 171 (G): 0.215 ----- ----- -0.326 ----- 0.019 RESID 172 (F): 2.412 ----- ----- 1.645 ----- -0.067 RESID 173 (R): 1.552 ----- ----- -0.842 ----- -1.648 RESID 174 (P): ----- -0.334 ----- -0.100 ----- ----- RESID 175 (E): -4.486 ----- ----- -0.072 ----- 0.430 RESID 176 (Y): 2.922 ----- ----- -5.827 ----- 0.443 RESID 177 (S): -4.339 ----- ----- -0.629 ----- -1.504 RESID 178 (A): -2.446 ----- ----- -1.400 ----- -0.097 RESID 179 (S): -4.716 ----- ----- -0.878 ----- -0.769 RESID 180 (Q): -0.943 ----- ----- 0.187 ----- 0.336 RESID 181 (L): -1.894 ----- ----- -0.091 ----- 0.176 RESID 182 (K): 3.400 ----- ----- 0.596 ----- 0.420 RESID 183 (G): -1.000 ----- ----- -0.485 ----- 0.220 RESID 184 (F): -0.473 ----- ----- -0.376 ----- -0.020 RESID 185 (S): -6.898 ----- ----- -0.836 ----- -0.447 RESID 186 (L): -1.151 ----- ----- 0.256 ----- 0.013 RESID 187 (L): -1.280 ----- ----- 0.371 ----- -0.150 RESID 188 (A): -1.786 ----- ----- -0.397 ----- 0.353 RESID 189 (T): 1.146 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.772 ----- ----- -0.351 ----- 0.852 RESID 191 (D): -0.700 ----- ----- -0.297 ----- -0.637 RESID 192 (K): 0.823 ----- ----- 0.375 ----- 0.343 RESID 193 (E): -3.883 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.706 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.844 ----- ----- -0.591 ----- 0.357 RESID 196 (K): -0.334 ----- ----- -0.150 ----- 0.261 RESID 197 (K): -3.680 ----- ----- -0.921 ----- -0.505 RESID 198 (Q): -1.351 ----- ----- 0.032 ----- -0.378 RESID 199 (L): -4.643 ----- ----- -0.727 ----- -0.263 RESID 200 (P): ----- ----- ----- 0.188 ----- ----- RESID 201 (G): 1.014 ----- ----- -0.243 ----- 0.397 RESID 202 (V): 0.048 ----- ----- -1.416 ----- -0.261 RESID 203 (K): 3.045 ----- ----- 0.033 ----- 0.009 RESID 204 (S): 2.449 ----- ----- -0.093 ----- -0.138 RESID 205 (E): -0.620 ----- ----- -0.344 ----- -0.343 RESID 206 (G): 1.567 ----- ----- -0.054 ----- -0.025 RESID 207 (K): 1.976 ----- ----- -0.937 ----- -0.147 RESID 208 (R): 3.714 ----- ----- -1.379 ----- 0.386 RESID 209 (K): 1.269 ----- ----- -0.875 ----- -0.555 RESID 210 (G): 2.779 ----- ----- -0.335 ----- 0.553 RESID 211 (D): -0.042 ----- ----- -0.677 ----- -0.106 RESID 212 (E): 1.035 ----- ----- 0.640 ----- 0.198 RESID 213 (V): -3.328 ----- ----- -1.715 ----- 0.313 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 199 Average Difference: 0.724 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 4 Average Difference: 0.173 +/- 0.109 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 209 Average Difference: 0.384 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 199 Average Difference: -0.046 +/- 0.522 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.055 -0.006 RESID 4 (S): N 117.200 117.200 115.477 1.723 RESID 4 (S): CA 58.033 58.033 57.989 0.044 RESID 4 (S): H 8.517 8.517 8.349 0.168 RESID 5 (S): N 117.200 117.200 116.410 0.790 RESID 5 (S): CA 57.862 57.862 58.974 -1.112 RESID 5 (S): H 8.360 8.360 7.833 0.527 RESID 6 (D): N 122.367 122.367 124.484 -2.117 RESID 6 (D): CA 53.834 53.834 53.880 -0.046 RESID 6 (D): H 8.319 8.319 8.649 -0.330 RESID 7 (K): N 120.499 120.499 120.841 -0.342 RESID 7 (K): CA 55.812 55.812 56.895 -1.083 RESID 7 (K): H 8.147 8.147 8.008 0.139 RESID 8 (L): N 123.053 123.053 121.186 1.867 RESID 8 (L): CA 55.461 55.461 55.368 0.092 RESID 8 (L): H 8.763 8.763 8.682 0.080 RESID 9 (Y): N 110.539 110.539 115.897 -5.358 RESID 9 (Y): CA 53.925 53.925 56.179 -2.254 RESID 9 (Y): H 6.704 6.704 7.428 -0.724 RESID 10 (R): N 120.781 120.781 120.518 0.263 RESID 10 (R): CA 54.084 54.084 54.760 -0.676 RESID 10 (R): H 8.290 8.290 8.835 -0.545 RESID 11 (V): N 122.794 122.794 124.669 -1.875 RESID 11 (V): CA 58.094 58.094 59.651 -1.557 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.231 -4.964 RESID 12 (E): CA 54.241 54.241 54.766 -0.525 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.291 -1.908 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.364 -0.566 RESID 14 (A): N 125.582 125.582 127.356 -1.774 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.593 -1.799 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.011 3.783 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.282 -0.102 RESID 18 (R): H 8.473 8.473 7.579 0.894 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.214 -0.510 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.964 -1.272 RESID 20 (S): CA 56.681 56.681 56.605 0.076 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.216 0.057 RESID 21 (C): CA 57.694 57.694 59.457 -1.763 RESID 21 (C): H 8.043 8.043 8.720 -0.677 RESID 22 (K): N 128.187 128.187 129.209 -1.022 RESID 22 (K): CA 55.880 55.880 57.590 -1.710 RESID 22 (K): H 8.556 8.556 8.153 0.403 RESID 23 (K): N 121.212 121.212 119.132 2.080 RESID 23 (K): CA 57.076 57.076 58.052 -0.976 RESID 23 (K): H 8.954 8.954 7.870 1.084 RESID 24 (C): N 116.990 116.990 116.892 0.098 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.137 0.022 RESID 25 (S): N 116.069 116.069 113.923 2.146 RESID 25 (S): CA 61.034 61.034 60.211 0.823 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.473 -1.873 RESID 26 (E): CA 55.136 55.136 56.765 -1.629 RESID 26 (E): H 8.249 8.249 7.553 0.696 RESID 27 (S): N 116.320 116.320 115.777 0.543 RESID 27 (S): CA 58.834 58.834 58.788 0.046 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.565 3.030 RESID 28 (I): CA 58.173 58.173 58.672 -0.499 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.410 1.653 RESID 30 (K): CA 58.209 58.209 58.400 -0.191 RESID 30 (K): H 8.712 8.712 8.292 0.420 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.272 1.103 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.687 1.059 RESID 32 (S): CA 58.427 58.427 58.358 0.069 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.551 -2.454 RESID 33 (L): CA 55.794 55.794 55.427 0.367 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.354 -0.747 RESID 35 (M): CA 53.003 53.003 54.400 -1.397 RESID 35 (M): H 8.521 8.521 8.663 -0.142 RESID 36 (A): N 123.494 123.494 122.100 1.394 RESID 36 (A): CA 49.299 49.299 50.074 -0.775 RESID 36 (A): H 9.440 9.440 8.832 0.608 RESID 37 (I): N 116.136 116.136 121.990 -5.854 RESID 37 (I): CA 59.805 59.805 59.606 0.199 RESID 37 (I): H 7.849 7.849 8.056 -0.207 RESID 38 (M): N 125.094 125.094 129.365 -4.271 RESID 38 (M): CA 52.292 52.292 55.026 -2.734 RESID 38 (M): H 8.242 8.242 8.521 -0.279 RESID 39 (V): N 121.400 121.400 115.955 5.445 RESID 39 (V): CA 59.383 59.383 59.302 0.081 RESID 39 (V): H 8.523 8.523 8.147 0.376 RESID 40 (Q): N 123.935 123.935 124.602 -0.667 RESID 40 (Q): CA 55.578 55.578 55.954 -0.376 RESID 40 (Q): H 8.402 8.402 8.660 -0.258 RESID 42 (P): CA 62.881 62.881 64.218 -1.337 RESID 43 (M): N 116.094 116.094 116.006 0.088 RESID 43 (M): CA 55.596 55.596 56.096 -0.500 RESID 43 (M): H 8.014 8.014 7.786 0.228 RESID 44 (F): N 115.285 115.285 113.006 2.279 RESID 44 (F): CA 54.826 54.826 55.523 -0.697 RESID 44 (F): H 7.038 7.038 7.053 -0.015 RESID 45 (D): N 118.794 118.794 122.514 -3.720 RESID 45 (D): CA 53.162 53.162 55.852 -2.690 RESID 45 (D): H 8.373 8.373 8.666 -0.293 RESID 46 (G): N 110.990 110.990 110.428 0.562 RESID 46 (G): CA 44.234 44.234 44.854 -0.620 RESID 46 (G): H 7.382 7.382 8.071 -0.689 RESID 47 (K): N 116.894 116.894 121.511 -4.617 RESID 47 (K): CA 54.030 54.030 55.597 -1.567 RESID 47 (K): H 8.049 8.049 8.432 -0.383 RESID 48 (V): N 116.436 116.436 124.835 -8.399 RESID 48 (V): CA 56.703 56.703 59.592 -2.889 RESID 48 (V): H 8.920 8.920 8.646 0.274 RESID 49 (P): CA 61.596 61.596 61.428 0.168 RESID 50 (H): N 124.294 124.294 123.073 1.221 RESID 50 (H): CA 53.907 53.907 55.086 -1.179 RESID 50 (H): H 8.678 8.678 7.624 1.054 RESID 51 (W): N 121.479 121.479 124.454 -2.975 RESID 51 (W): CA 57.129 57.129 56.825 0.304 RESID 51 (W): H 8.756 8.756 8.178 0.578 RESID 52 (Y): N 114.163 114.163 115.655 -1.492 RESID 52 (Y): CA 56.066 56.066 57.393 -1.327 RESID 52 (Y): H 9.313 9.313 9.207 0.106 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.151 1.453 RESID 53 (H): H 8.838 8.838 8.418 0.420 RESID 54 (F): N 123.038 123.038 124.316 -1.278 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.958 -5.980 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.649 0.521 RESID 56 (C): N 119.739 119.739 121.565 -1.826 RESID 56 (C): CA 62.790 62.790 62.258 0.533 RESID 56 (C): H 7.016 7.016 8.300 -1.284 RESID 57 (F): N 117.761 117.761 121.652 -3.891 RESID 57 (F): CA 60.929 60.929 61.623 -0.694 RESID 57 (F): H 8.017 8.017 8.133 -0.116 RESID 58 (W): N 114.702 114.702 114.046 0.656 RESID 58 (W): CA 56.453 56.453 57.971 -1.518 RESID 58 (W): H 6.496 6.496 7.493 -0.997 RESID 59 (K): N 117.393 117.393 118.357 -0.964 RESID 59 (K): CA 56.514 56.514 57.696 -1.182 RESID 59 (K): H 7.539 7.539 7.558 -0.019 RESID 60 (V): N 114.682 114.682 117.526 -2.844 RESID 60 (V): CA 62.105 62.105 62.537 -0.432 RESID 60 (V): H 7.072 7.072 7.302 -0.230 RESID 61 (G): N 105.827 105.827 106.747 -0.920 RESID 61 (G): CA 45.394 45.394 44.539 0.855 RESID 61 (G): H 7.428 7.428 7.344 0.084 RESID 62 (H): N 119.294 119.294 119.734 -0.440 RESID 62 (H): CA 55.540 55.540 55.358 0.182 RESID 62 (H): H 7.560 7.560 7.325 0.235 RESID 63 (S): N 116.800 116.800 117.505 -0.705 RESID 63 (S): CA 57.052 57.052 57.586 -0.534 RESID 63 (S): H 8.374 8.374 8.321 0.053 RESID 64 (I): N 125.724 125.724 121.620 4.104 RESID 64 (I): CA 60.192 60.192 61.317 -1.125 RESID 64 (I): H 8.765 8.765 8.661 0.104 RESID 65 (R): N 126.352 126.352 126.465 -0.113 RESID 65 (R): CA 56.787 56.787 56.294 0.493 RESID 65 (R): H 8.989 8.989 8.655 0.334 RESID 66 (H): N 115.852 115.852 117.264 -1.412 RESID 66 (H): CA 51.801 51.801 52.907 -1.106 RESID 66 (H): H 8.828 8.828 7.845 0.983 RESID 67 (P): CA 65.218 65.218 65.320 -0.102 RESID 68 (D): N 110.757 110.757 116.370 -5.613 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.432 1.190 RESID 69 (V): CA 62.228 62.228 63.259 -1.031 RESID 69 (V): H 7.165 7.165 7.211 -0.046 RESID 70 (E): N 115.759 115.759 118.412 -2.653 RESID 70 (E): CA 57.436 57.436 57.486 -0.050 RESID 70 (E): H 7.841 7.841 7.825 0.016 RESID 71 (V): N 117.015 117.015 118.917 -1.902 RESID 71 (V): CA 60.245 60.245 61.049 -0.804 RESID 71 (V): H 7.807 7.807 7.909 -0.102 RESID 72 (D): N 131.432 131.432 128.664 2.768 RESID 72 (D): CA 55.707 55.707 55.208 0.499 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.514 -0.568 RESID 73 (G): CA 44.920 44.920 46.135 -1.215 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.157 -0.624 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.682 -3.528 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.138 -1.138 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.930 -1.695 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.745 -0.739 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.434 0.184 RESID 79 (W): N 124.564 124.564 124.716 -0.152 RESID 79 (W): CA 61.693 61.693 60.931 0.762 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.830 -0.345 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.137 2.139 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.129 -0.549 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.477 -2.256 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.025 -1.503 RESID 87 (K): CA 58.507 58.507 59.655 -1.148 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.472 0.545 RESID 88 (T): CA 66.081 66.081 65.984 0.097 RESID 88 (T): H 7.837 7.837 8.155 -0.318 RESID 89 (A): N 123.210 123.210 121.364 1.846 RESID 89 (A): CA 54.197 54.197 54.355 -0.158 RESID 89 (A): H 7.830 7.830 7.638 0.192 RESID 90 (E): N 116.765 116.765 119.516 -2.751 RESID 90 (E): CA 57.866 57.866 58.050 -0.184 RESID 90 (E): H 7.712 7.712 7.443 0.269 RESID 91 (A): N 120.568 120.568 121.853 -1.285 RESID 91 (A): CA 52.512 52.512 52.717 -0.205 RESID 91 (A): H 7.473 7.473 7.757 -0.284 RESID 92 (G): N 106.372 106.372 111.009 -4.637 RESID 92 (G): CA 45.200 45.200 45.555 -0.355 RESID 92 (G): H 7.896 7.896 8.718 -0.822 RESID 93 (G): N 106.355 106.355 108.173 -1.818 RESID 93 (G): CA 44.404 44.404 44.756 -0.352 RESID 93 (G): H 7.772 7.772 7.582 0.190 RESID 94 (V): N 118.147 118.147 118.992 -0.845 RESID 94 (V): CA 61.921 61.921 62.383 -0.462 RESID 94 (V): H 7.838 7.838 8.054 -0.216 RESID 95 (T): N 116.905 116.905 117.202 -0.297 RESID 95 (T): CA 61.544 61.544 62.889 -1.345 RESID 95 (T): H 8.147 8.147 8.008 0.139 RESID 96 (G): N 110.815 110.815 111.253 -0.438 RESID 96 (G): CA 44.858 44.858 44.666 0.192 RESID 96 (G): H 8.318 8.318 8.177 0.141 RESID 97 (K): N 120.781 120.781 124.354 -3.573 RESID 97 (K): CA 55.966 55.966 56.788 -0.822 RESID 97 (K): H 8.245 8.245 7.910 0.335 RESID 98 (G): N 109.911 109.911 109.236 0.675 RESID 98 (G): CA 45.016 45.016 44.670 0.346 RESID 98 (G): H 8.485 8.485 8.421 0.064 RESID 99 (Q): N 119.745 119.745 119.384 0.361 RESID 99 (Q): CA 55.478 55.478 56.584 -1.107 RESID 99 (Q): H 8.291 8.291 7.909 0.382 RESID 100 (D): N 120.767 120.767 122.961 -2.194 RESID 100 (D): CA 54.258 54.258 53.599 0.659 RESID 100 (D): H 8.372 8.372 8.508 -0.136 RESID 101 (G): N 108.642 108.642 108.570 0.072 RESID 101 (G): CA 45.087 45.087 44.963 0.124 RESID 101 (G): H 8.273 8.273 8.056 0.217 RESID 102 (I): N 119.653 119.653 118.509 1.144 RESID 102 (I): CA 61.114 61.114 61.762 -0.648 RESID 102 (I): H 7.990 7.990 8.259 -0.269 RESID 103 (G): N 112.288 112.288 110.372 1.916 RESID 103 (G): CA 44.990 44.990 45.501 -0.511 RESID 103 (G): H 8.517 8.517 8.365 0.152 RESID 104 (S): N 115.552 115.552 114.509 1.043 RESID 104 (S): CA 58.120 58.120 57.315 0.805 RESID 104 (S): H 8.163 8.163 7.687 0.476 RESID 105 (K): N 122.601 122.601 119.722 2.879 RESID 105 (K): CA 56.058 56.058 56.643 -0.585 RESID 105 (K): H 8.337 8.337 8.473 -0.136 RESID 106 (A): N 124.219 124.219 122.387 1.832 RESID 106 (A): CA 52.213 52.213 52.154 0.059 RESID 106 (A): H 8.153 8.153 8.168 -0.015 RESID 107 (E): N 119.472 119.472 123.927 -4.455 RESID 107 (E): CA 55.794 55.794 56.197 -0.403 RESID 107 (E): H 8.239 8.239 8.611 -0.372 RESID 108 (K): N 123.677 123.677 119.056 4.621 RESID 108 (K): CA 56.383 56.383 56.518 -0.135 RESID 108 (K): H 8.605 8.605 8.417 0.188 RESID 109 (T): N 115.958 115.958 112.685 3.273 RESID 109 (T): CA 62.041 62.041 62.000 0.041 RESID 109 (T): H 8.021 8.021 7.631 0.390 RESID 110 (L): N 127.056 127.056 126.704 0.352 RESID 110 (L): CA 54.258 54.258 55.129 -0.871 RESID 110 (L): H 8.920 8.920 8.042 0.878 RESID 111 (G): N 106.863 106.863 108.612 -1.749 RESID 111 (G): CA 45.622 45.622 45.208 0.414 RESID 111 (G): H 8.418 8.418 8.634 -0.216 RESID 112 (D): N 115.365 115.365 118.424 -3.059 RESID 112 (D): CA 53.565 53.565 54.244 -0.679 RESID 112 (D): H 8.680 8.680 8.207 0.473 RESID 113 (F): N 115.749 115.749 117.871 -2.122 RESID 113 (F): CA 56.112 56.112 56.386 -0.274 RESID 113 (F): H 7.232 7.232 7.531 -0.299 RESID 114 (A): N 123.603 123.603 124.657 -1.054 RESID 114 (A): CA 50.537 50.537 50.397 0.140 RESID 114 (A): H 8.392 8.392 8.808 -0.416 RESID 115 (A): N 118.473 118.473 122.510 -4.037 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.097 -6.250 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.431 -0.510 RESID 118 (A): N 124.586 124.586 126.340 -1.754 RESID 118 (A): CA 53.372 53.372 52.793 0.579 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.623 -0.504 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.473 3.877 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.728 3.666 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.572 -0.070 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.616 0.778 RESID 126 (K): CA 55.136 55.136 56.502 -1.366 RESID 126 (K): H 8.638 8.638 8.010 0.628 RESID 127 (G): N 111.594 111.594 107.457 4.137 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.659 1.495 RESID 128 (C): N 119.591 119.591 117.528 2.063 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.441 -0.145 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.692 -1.158 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.746 -3.274 RESID 131 (K): CA 56.014 56.014 56.891 -0.877 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.698 -2.457 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.119 1.079 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.436 -1.225 RESID 134 (K): CA 57.971 57.971 58.106 -0.135 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.084 -0.448 RESID 137 (V): CA 64.089 64.089 63.607 0.482 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.575 -3.105 RESID 138 (R): CA 53.214 53.214 54.206 -0.992 RESID 138 (R): H 8.923 8.923 8.550 0.372 RESID 139 (L): N 121.615 121.615 121.766 -0.151 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.655 3.111 RESID 140 (S): CA 54.504 54.504 57.215 -2.711 RESID 140 (S): H 9.278 9.278 8.731 0.547 RESID 141 (K): N 118.714 118.714 124.303 -5.589 RESID 141 (K): CA 54.680 54.680 54.072 0.608 RESID 141 (K): H 7.840 7.840 8.108 -0.268 RESID 142 (K): N 126.494 126.494 125.683 0.811 RESID 142 (K): CA 54.522 54.522 57.594 -3.072 RESID 142 (K): H 8.063 8.063 8.061 0.002 RESID 143 (M): N 119.894 119.894 123.420 -3.526 RESID 143 (M): CA 54.675 54.675 54.742 -0.067 RESID 143 (M): H 8.804 8.804 8.662 0.142 RESID 144 (V): N 122.028 122.028 123.935 -1.907 RESID 144 (V): CA 61.645 61.645 61.263 0.382 RESID 144 (V): H 8.193 8.193 8.296 -0.103 RESID 145 (D): N 131.694 131.694 126.577 5.117 RESID 145 (D): CA 50.326 50.326 50.462 -0.136 RESID 145 (D): H 9.811 9.811 8.572 1.239 RESID 146 (P): HA 4.108 4.108 4.290 -0.182 RESID 146 (P): CA 64.107 64.107 64.056 0.051 RESID 147 (E): N 115.294 115.294 116.597 -1.303 RESID 147 (E): CA 56.541 56.541 57.356 -0.815 RESID 147 (E): H 8.320 8.320 8.572 -0.252 RESID 148 (K): N 117.929 117.929 119.412 -1.483 RESID 148 (K): CA 53.097 53.097 53.607 -0.510 RESID 148 (K): H 7.660 7.660 7.260 0.400 RESID 149 (P): HA 4.233 4.233 4.283 -0.050 RESID 149 (P): CA 64.886 64.886 64.478 0.408 RESID 150 (Q): N 119.531 119.531 115.258 4.273 RESID 150 (Q): CA 56.883 56.883 57.314 -0.431 RESID 150 (Q): H 9.378 9.378 8.404 0.974 RESID 151 (L): N 117.441 117.441 119.826 -2.385 RESID 151 (L): CA 54.333 54.333 56.021 -1.688 RESID 151 (L): H 7.142 7.142 7.443 -0.301 RESID 152 (G): N 103.991 103.991 104.625 -0.634 RESID 152 (G): CA 44.272 44.272 44.642 -0.370 RESID 152 (G): H 7.441 7.441 7.427 0.014 RESID 153 (M): N 120.094 120.094 121.648 -1.554 RESID 153 (M): CA 55.456 55.456 55.853 -0.397 RESID 153 (M): H 8.224 8.224 8.271 -0.047 RESID 154 (I): N 121.419 121.419 120.129 1.290 RESID 154 (I): CA 58.867 58.867 59.535 -0.668 RESID 154 (I): H 8.168 8.168 8.491 -0.323 RESID 155 (D): N 118.739 118.739 125.479 -6.740 RESID 155 (D): CA 55.803 55.803 54.595 1.208 RESID 155 (D): H 7.966 7.966 8.583 -0.617 RESID 156 (R): N 123.603 123.603 124.262 -0.659 RESID 156 (R): CA 54.689 54.689 55.031 -0.342 RESID 156 (R): H 7.803 7.803 8.134 -0.331 RESID 157 (W): N 122.394 122.394 125.921 -3.527 RESID 157 (W): CA 56.769 56.769 56.443 0.326 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.351 0.049 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.088 0.664 RESID 159 (H): N 120.603 120.603 121.427 -0.824 RESID 159 (H): CA 57.330 57.330 55.426 1.904 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.729 -5.454 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.623 0.584 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.024 2.811 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.637 0.022 RESID 164 (V): N 115.858 115.858 119.588 -3.730 RESID 164 (V): CA 66.673 66.673 66.608 0.065 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.721 -1.248 RESID 165 (K): CA 58.727 58.727 59.313 -0.586 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.710 -0.061 RESID 166 (N): CA 52.635 52.635 52.687 -0.052 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.124 0.357 RESID 167 (R): H 7.119 7.119 7.511 -0.393 RESID 168 (E): N 118.509 118.509 119.524 -1.015 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.391 2.348 RESID 169 (E): CA 58.892 58.892 58.442 0.450 RESID 169 (E): H 8.395 8.395 8.507 -0.112 RESID 170 (L): N 115.955 115.955 116.291 -0.336 RESID 170 (L): CA 54.925 54.925 54.745 0.180 RESID 170 (L): H 7.761 7.761 7.670 0.091 RESID 171 (G): N 106.618 106.618 106.406 0.212 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.713 0.021 RESID 172 (F): N 123.738 123.738 121.318 2.420 RESID 172 (F): CA 57.734 57.734 56.083 1.651 RESID 172 (F): H 8.125 8.125 8.191 -0.066 RESID 173 (R): N 126.794 126.794 125.247 1.547 RESID 173 (R): CA 55.154 55.154 55.994 -0.840 RESID 173 (R): H 5.925 5.925 7.575 -1.650 RESID 174 (P): HA 4.175 4.175 4.510 -0.335 RESID 174 (P): CA 65.163 65.163 65.255 -0.092 RESID 175 (E): N 112.619 112.619 116.989 -4.370 RESID 175 (E): CA 56.944 56.944 57.024 -0.080 RESID 175 (E): H 8.966 8.966 8.644 0.322 RESID 176 (Y): N 122.386 122.386 119.441 2.945 RESID 176 (Y): CA 52.993 52.993 58.830 -5.837 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.559 -4.307 RESID 177 (S): CA 55.415 55.415 56.033 -0.618 RESID 177 (S): H 8.126 8.126 9.628 -1.502 RESID 178 (A): N 121.897 121.897 124.350 -2.453 RESID 178 (A): CA 53.959 53.959 55.369 -1.410 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.079 -4.716 RESID 179 (S): CA 58.892 58.892 59.771 -0.879 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.122 -0.782 RESID 180 (Q): CA 55.953 55.953 55.615 0.338 RESID 180 (Q): H 7.598 7.598 7.315 0.283 RESID 181 (L): N 119.508 119.508 121.428 -1.920 RESID 181 (L): CA 55.136 55.136 55.239 -0.103 RESID 181 (L): H 7.652 7.652 7.481 0.171 RESID 182 (K): N 128.519 128.519 125.114 3.405 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.688 0.400 RESID 183 (G): N 113.965 113.965 114.969 -1.004 RESID 183 (G): CA 44.902 44.902 45.387 -0.485 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.307 -0.480 RESID 184 (F): CA 61.614 61.614 61.984 -0.370 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.537 -6.884 RESID 185 (S): CA 60.578 60.578 61.407 -0.829 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.435 0.263 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.093 -1.294 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.063 -1.811 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.801 1.138 RESID 189 (T): CA 67.109 67.109 67.382 -0.273 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.524 -2.039 RESID 190 (E): CA 59.648 59.648 60.176 -0.528 RESID 190 (E): H 9.627 9.627 8.749 0.878 RESID 191 (D): N 118.581 118.581 119.277 -0.696 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.715 0.372 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.682 -3.882 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.262 -0.343 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 118.977 -3.679 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.827 -0.505 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.248 0.033 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.447 -4.619 RESID 199 (L): CA 51.380 51.380 52.107 -0.727 RESID 199 (L): H 8.025 8.025 8.287 -0.262 RESID 200 (P): CA 63.527 63.527 63.394 0.133 RESID 201 (G): N 108.409 108.409 106.298 2.111 RESID 201 (G): CA 44.297 44.297 44.454 -0.157 RESID 201 (G): H 8.370 8.370 7.922 0.448 RESID 202 (V): N 120.044 120.044 118.927 1.117 RESID 202 (V): CA 61.298 61.298 62.491 -1.193 RESID 202 (V): H 8.050 8.050 8.403 -0.353 RESID 203 (K): N 124.891 124.891 124.426 0.465 RESID 203 (K): CA 55.636 55.636 55.864 -0.227 RESID 203 (K): H 8.350 8.350 8.224 0.126 RESID 204 (S): N 117.895 117.895 118.662 -0.767 RESID 204 (S): CA 57.849 57.849 59.411 -1.562 RESID 204 (S): H 8.375 8.375 8.492 -0.117 RESID 205 (E): N 123.136 123.136 124.865 -1.729 RESID 205 (E): CA 56.237 56.237 56.847 -0.610 RESID 205 (E): H 8.516 8.516 8.589 -0.073 RESID 206 (G): N 109.546 109.546 108.158 1.388 RESID 206 (G): CA 44.867 44.867 45.539 -0.672 RESID 206 (G): H 8.378 8.378 7.883 0.495 RESID 207 (K): N 120.795 120.795 120.910 -0.115 RESID 207 (K): CA 55.675 55.675 55.185 0.490 RESID 207 (K): H 8.120 8.120 8.312 -0.192 RESID 208 (R): N 122.719 122.719 117.048 5.671 RESID 208 (R): CA 55.610 55.610 57.191 -1.581 RESID 208 (R): H 8.403 8.403 8.712 -0.309 RESID 209 (K): N 122.771 122.771 118.476 4.295 RESID 209 (K): CA 56.294 56.294 56.065 0.229 RESID 209 (K): H 8.344 8.344 8.243 0.101 RESID 210 (G): N 110.488 110.488 108.863 1.625 RESID 210 (G): CA 45.060 45.060 44.867 0.193 RESID 210 (G): H 8.587 8.587 7.854 0.733 RESID 211 (D): N 120.011 120.011 121.427 -1.416 RESID 211 (D): CA 53.933 53.933 53.959 -0.027 RESID 211 (D): H 8.192 8.192 8.188 0.004 RESID 212 (E): N 120.328 120.328 119.653 0.675 RESID 212 (E): CA 56.435 56.435 56.774 -0.339 RESID 212 (E): H 8.386 8.386 8.871 -0.485 RESID 213 (V): N 119.504 119.504 118.213 1.291 RESID 213 (V): CA 61.539 61.539 61.149 0.390 RESID 213 (V): H 8.070 8.070 7.695 0.375 N HA C CA CB H RESID 4 (S): 1.723 ----- ----- 0.044 ----- 0.168 RESID 5 (S): 0.790 ----- ----- -1.112 ----- 0.527 RESID 6 (D): -2.117 ----- ----- -0.046 ----- -0.330 RESID 7 (K): -0.342 ----- ----- -1.083 ----- 0.139 RESID 8 (L): 1.867 ----- ----- 0.092 ----- 0.080 RESID 9 (Y): -5.358 ----- ----- -2.254 ----- -0.724 RESID 10 (R): 0.263 ----- ----- -0.676 ----- -0.545 RESID 11 (V): -1.875 ----- ----- -1.557 ----- 0.098 RESID 12 (E): -4.964 ----- ----- -0.525 ----- 0.019 RESID 13 (Y): -1.908 ----- ----- -0.638 ----- -0.566 RESID 14 (A): -1.774 ----- ----- 0.869 ----- 0.643 RESID 15 (K): -1.799 ----- ----- -0.487 ----- -1.952 RESID 16 (S): 3.783 ----- ----- 0.035 ----- 0.310 RESID 17 (G): 2.283 ----- ----- 0.110 ----- 0.425 RESID 18 (R): -4.667 ----- ----- -0.102 ----- 0.894 RESID 19 (A): 0.962 ----- ----- -0.510 ----- 0.706 RESID 20 (S): -1.272 ----- ----- 0.076 ----- 0.289 RESID 21 (C): 0.057 ----- ----- -1.763 ----- -0.677 RESID 22 (K): -1.022 ----- ----- -1.710 ----- 0.403 RESID 23 (K): 2.080 ----- ----- -0.976 ----- 1.084 RESID 24 (C): 0.098 ----- ----- 0.930 ----- 0.022 RESID 25 (S): 2.146 ----- ----- 0.823 ----- -0.178 RESID 26 (E): -1.873 ----- ----- -1.629 ----- 0.696 RESID 27 (S): 0.543 ----- ----- 0.046 ----- 0.058 RESID 28 (I): 3.030 ----- ----- -0.499 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.653 ----- ----- -0.191 ----- 0.420 RESID 31 (D): 0.000 ----- ----- 1.103 ----- 0.216 RESID 32 (S): 1.059 ----- ----- 0.069 ----- 0.135 RESID 33 (L): -2.454 ----- ----- 0.367 ----- 0.095 RESID 34 (R): 0.124 ----- ----- -0.595 ----- 0.479 RESID 35 (M): -0.747 ----- ----- -1.397 ----- -0.142 RESID 36 (A): 1.394 ----- ----- -0.775 ----- 0.608 RESID 37 (I): -5.854 ----- ----- 0.199 ----- -0.207 RESID 38 (M): -4.271 ----- ----- -2.734 ----- -0.279 RESID 39 (V): 5.445 ----- ----- 0.081 ----- 0.376 RESID 40 (Q): -0.667 ----- ----- -0.376 ----- -0.258 RESID 42 (P): ----- ----- ----- -1.337 ----- ----- RESID 43 (M): 0.088 ----- ----- -0.500 ----- 0.228 RESID 44 (F): 2.279 ----- ----- -0.697 ----- -0.015 RESID 45 (D): -3.720 ----- ----- -2.690 ----- -0.293 RESID 46 (G): 0.562 ----- ----- -0.620 ----- -0.689 RESID 47 (K): -4.617 ----- ----- -1.567 ----- -0.383 RESID 48 (V): -8.399 ----- ----- -2.889 ----- 0.274 RESID 49 (P): ----- ----- ----- 0.168 ----- ----- RESID 50 (H): 1.221 ----- ----- -1.179 ----- 1.054 RESID 51 (W): -2.975 ----- ----- 0.304 ----- 0.578 RESID 52 (Y): -1.492 ----- ----- -1.327 ----- 0.106 RESID 53 (H): -1.940 ----- ----- 1.453 ----- 0.420 RESID 54 (F): -1.278 ----- ----- 0.976 ----- 0.206 RESID 55 (S): -5.980 ----- ----- -0.464 ----- 0.521 RESID 56 (C): -1.826 ----- ----- 0.533 ----- -1.284 RESID 57 (F): -3.891 ----- ----- -0.694 ----- -0.116 RESID 58 (W): 0.656 ----- ----- -1.518 ----- -0.997 RESID 59 (K): -0.964 ----- ----- -1.182 ----- -0.019 RESID 60 (V): -2.844 ----- ----- -0.432 ----- -0.230 RESID 61 (G): -0.920 ----- ----- 0.855 ----- 0.084 RESID 62 (H): -0.440 ----- ----- 0.182 ----- 0.235 RESID 63 (S): -0.705 ----- ----- -0.534 ----- 0.053 RESID 64 (I): 4.104 ----- ----- -1.125 ----- 0.104 RESID 65 (R): -0.113 ----- ----- 0.493 ----- 0.334 RESID 66 (H): -1.412 ----- ----- -1.106 ----- 0.983 RESID 67 (P): ----- ----- ----- -0.102 ----- ----- RESID 68 (D): -5.613 ----- ----- -1.409 ----- 0.178 RESID 69 (V): 1.190 ----- ----- -1.031 ----- -0.046 RESID 70 (E): -2.653 ----- ----- -0.050 ----- 0.016 RESID 71 (V): -1.902 ----- ----- -0.804 ----- -0.102 RESID 72 (D): 2.768 ----- ----- 0.499 ----- 0.066 RESID 73 (G): -0.568 ----- ----- -1.215 ----- -0.083 RESID 74 (F): -0.624 ----- ----- 0.486 ----- -0.056 RESID 75 (S): -3.528 ----- ----- -0.484 ----- -0.155 RESID 76 (E): -1.138 ----- ----- -0.307 ----- -0.128 RESID 77 (L): -1.695 ----- ----- -0.931 ----- -0.230 RESID 78 (R): -0.739 ----- ----- 0.359 ----- 0.184 RESID 79 (W): -0.152 ----- ----- 0.762 ----- 0.048 RESID 80 (D): -0.345 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.967 ----- ----- -0.321 ----- -0.487 RESID 82 (Q): 2.139 ----- ----- 0.444 ----- 0.368 RESID 83 (Q): -3.899 ----- ----- -0.550 ----- -0.090 RESID 84 (K): -1.371 ----- ----- -0.718 ----- -0.549 RESID 85 (V): 2.060 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.256 ----- ----- 0.067 ----- 0.248 RESID 87 (K): -1.503 ----- ----- -1.148 ----- 0.345 RESID 88 (T): 0.545 ----- ----- 0.097 ----- -0.318 RESID 89 (A): 1.846 ----- ----- -0.158 ----- 0.192 RESID 90 (E): -2.751 ----- ----- -0.184 ----- 0.269 RESID 91 (A): -1.285 ----- ----- -0.205 ----- -0.284 RESID 92 (G): -4.637 ----- ----- -0.355 ----- -0.822 RESID 93 (G): -1.818 ----- ----- -0.352 ----- 0.190 RESID 94 (V): -0.845 ----- ----- -0.462 ----- -0.216 RESID 95 (T): -0.297 ----- ----- -1.345 ----- 0.139 RESID 96 (G): -0.438 ----- ----- 0.192 ----- 0.141 RESID 97 (K): -3.573 ----- ----- -0.822 ----- 0.335 RESID 98 (G): 0.675 ----- ----- 0.346 ----- 0.064 RESID 99 (Q): 0.361 ----- ----- -1.107 ----- 0.382 RESID 100 (D): -2.194 ----- ----- 0.659 ----- -0.136 RESID 101 (G): 0.072 ----- ----- 0.124 ----- 0.217 RESID 102 (I): 1.144 ----- ----- -0.648 ----- -0.269 RESID 103 (G): 1.916 ----- ----- -0.511 ----- 0.152 RESID 104 (S): 1.043 ----- ----- 0.805 ----- 0.476 RESID 105 (K): 2.879 ----- ----- -0.585 ----- -0.136 RESID 106 (A): 1.832 ----- ----- 0.059 ----- -0.015 RESID 107 (E): -4.455 ----- ----- -0.403 ----- -0.372 RESID 108 (K): 4.621 ----- ----- -0.135 ----- 0.188 RESID 109 (T): 3.273 ----- ----- 0.041 ----- 0.390 RESID 110 (L): 0.352 ----- ----- -0.871 ----- 0.878 RESID 111 (G): -1.749 ----- ----- 0.414 ----- -0.216 RESID 112 (D): -3.059 ----- ----- -0.679 ----- 0.473 RESID 113 (F): -2.122 ----- ----- -0.274 ----- -0.299 RESID 114 (A): -1.054 ----- ----- 0.140 ----- -0.416 RESID 115 (A): -4.037 ----- ----- -0.558 ----- 0.075 RESID 116 (E): -6.250 ----- ----- -0.594 ----- 0.348 RESID 117 (Y): -2.844 ----- ----- -0.344 ----- -0.510 RESID 118 (A): -1.754 ----- ----- 0.579 ----- 0.592 RESID 119 (K): -2.285 ----- ----- -0.504 ----- -1.988 RESID 120 (S): 3.877 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.600 ----- ----- 0.153 ----- 1.114 RESID 123 (S): 3.775 ----- ----- -0.295 ----- 1.757 RESID 124 (T): 3.666 ----- ----- -0.152 ----- 0.791 RESID 125 (C): -0.070 ----- ----- -1.393 ----- -0.227 RESID 126 (K): 0.778 ----- ----- -1.366 ----- 0.628 RESID 127 (G): 4.137 ----- ----- -0.485 ----- 1.495 RESID 128 (C): 2.063 ----- ----- 0.771 ----- 0.412 RESID 129 (M): -0.145 ----- ----- -0.110 ----- -0.074 RESID 130 (E): -0.918 ----- ----- -1.158 ----- 0.826 RESID 131 (K): -3.274 ----- ----- -0.877 ----- 0.011 RESID 132 (I): -2.457 ----- ----- -0.527 ----- 0.150 RESID 133 (E): 1.742 ----- ----- 1.079 ----- 0.159 RESID 134 (K): -1.225 ----- ----- -0.135 ----- -0.325 RESID 135 (G): -1.337 ----- ----- -0.015 ----- 0.012 RESID 136 (Q): -2.684 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.448 ----- ----- 0.482 ----- 0.124 RESID 138 (R): -3.105 ----- ----- -0.992 ----- 0.372 RESID 139 (L): -0.151 ----- ----- -0.719 ----- 0.179 RESID 140 (S): 3.111 ----- ----- -2.711 ----- 0.547 RESID 141 (K): -5.589 ----- ----- 0.608 ----- -0.268 RESID 142 (K): 0.811 ----- ----- -3.072 ----- 0.002 RESID 143 (M): -3.526 ----- ----- -0.067 ----- 0.142 RESID 144 (V): -1.907 ----- ----- 0.382 ----- -0.103 RESID 145 (D): 5.117 ----- ----- -0.136 ----- 1.239 RESID 146 (P): ----- -0.182 ----- 0.051 ----- ----- RESID 147 (E): -1.303 ----- ----- -0.815 ----- -0.252 RESID 148 (K): -1.483 ----- ----- -0.510 ----- 0.400 RESID 149 (P): ----- -0.050 ----- 0.408 ----- ----- RESID 150 (Q): 4.273 ----- ----- -0.431 ----- 0.974 RESID 151 (L): -2.385 ----- ----- -1.688 ----- -0.301 RESID 152 (G): -0.634 ----- ----- -0.370 ----- 0.014 RESID 153 (M): -1.554 ----- ----- -0.397 ----- -0.047 RESID 154 (I): 1.290 ----- ----- -0.668 ----- -0.323 RESID 155 (D): -6.740 ----- ----- 1.208 ----- -0.617 RESID 156 (R): -0.659 ----- ----- -0.342 ----- -0.331 RESID 157 (W): -3.527 ----- ----- 0.326 ----- 0.282 RESID 158 (Y): 0.049 ----- ----- -1.478 ----- 0.664 RESID 159 (H): -0.824 ----- ----- 1.904 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.408 ----- ----- RESID 161 (G): -5.454 ----- ----- -0.618 ----- 0.592 RESID 162 (C): 0.584 ----- ----- -0.129 ----- -1.032 RESID 163 (F): 2.811 ----- ----- -0.934 ----- 0.022 RESID 164 (V): -3.730 ----- ----- 0.065 ----- -0.129 RESID 165 (K): -1.248 ----- ----- -0.586 ----- -0.453 RESID 166 (N): -0.061 ----- ----- -0.052 ----- -0.247 RESID 167 (R): -0.942 ----- ----- 0.357 ----- -0.393 RESID 168 (E): -1.015 ----- ----- -0.397 ----- -0.133 RESID 169 (E): 2.348 ----- ----- 0.450 ----- -0.112 RESID 170 (L): -0.336 ----- ----- 0.180 ----- 0.091 RESID 171 (G): 0.212 ----- ----- -0.332 ----- 0.021 RESID 172 (F): 2.420 ----- ----- 1.651 ----- -0.066 RESID 173 (R): 1.547 ----- ----- -0.840 ----- -1.650 RESID 174 (P): ----- -0.335 ----- -0.092 ----- ----- RESID 175 (E): -4.370 ----- ----- -0.080 ----- 0.322 RESID 176 (Y): 2.945 ----- ----- -5.837 ----- 0.446 RESID 177 (S): -4.307 ----- ----- -0.618 ----- -1.502 RESID 178 (A): -2.453 ----- ----- -1.410 ----- -0.095 RESID 179 (S): -4.716 ----- ----- -0.879 ----- -0.768 RESID 180 (Q): -0.782 ----- ----- 0.338 ----- 0.283 RESID 181 (L): -1.920 ----- ----- -0.103 ----- 0.171 RESID 182 (K): 3.405 ----- ----- 0.595 ----- 0.400 RESID 183 (G): -1.004 ----- ----- -0.485 ----- 0.221 RESID 184 (F): -0.480 ----- ----- -0.370 ----- -0.022 RESID 185 (S): -6.884 ----- ----- -0.829 ----- -0.445 RESID 186 (L): -1.148 ----- ----- 0.263 ----- 0.013 RESID 187 (L): -1.294 ----- ----- 0.371 ----- -0.150 RESID 188 (A): -1.811 ----- ----- -0.398 ----- 0.347 RESID 189 (T): 1.138 ----- ----- -0.273 ----- 0.314 RESID 190 (E): -2.039 ----- ----- -0.528 ----- 0.878 RESID 191 (D): -0.696 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.819 ----- ----- 0.372 ----- 0.343 RESID 193 (E): -3.882 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.705 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.844 ----- ----- -0.589 ----- 0.358 RESID 196 (K): -0.343 ----- ----- -0.151 ----- 0.260 RESID 197 (K): -3.679 ----- ----- -0.924 ----- -0.505 RESID 198 (Q): -1.342 ----- ----- 0.033 ----- -0.377 RESID 199 (L): -4.619 ----- ----- -0.727 ----- -0.262 RESID 200 (P): ----- ----- ----- 0.133 ----- ----- RESID 201 (G): 2.111 ----- ----- -0.157 ----- 0.448 RESID 202 (V): 1.117 ----- ----- -1.193 ----- -0.353 RESID 203 (K): 0.465 ----- ----- -0.227 ----- 0.126 RESID 204 (S): -0.767 ----- ----- -1.562 ----- -0.117 RESID 205 (E): -1.729 ----- ----- -0.610 ----- -0.073 RESID 206 (G): 1.388 ----- ----- -0.672 ----- 0.495 RESID 207 (K): -0.115 ----- ----- 0.490 ----- -0.192 RESID 208 (R): 5.671 ----- ----- -1.581 ----- -0.309 RESID 209 (K): 4.295 ----- ----- 0.229 ----- 0.101 RESID 210 (G): 1.625 ----- ----- 0.193 ----- 0.733 RESID 211 (D): -1.416 ----- ----- -0.027 ----- 0.004 RESID 212 (E): 0.675 ----- ----- -0.339 ----- -0.485 RESID 213 (V): 1.291 ----- ----- 0.390 ----- 0.375 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 199 Average Difference: 0.709 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 4 Average Difference: 0.167 +/- 0.124 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 209 Average Difference: 0.386 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.054 +/- 0.521 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.300 -0.251 RESID 4 (S): N 117.200 117.200 116.320 0.880 RESID 4 (S): CA 58.033 58.033 57.362 0.671 RESID 4 (S): H 8.517 8.517 8.010 0.507 RESID 5 (S): N 117.200 117.200 119.180 -1.980 RESID 5 (S): CA 57.862 57.862 58.492 -0.630 RESID 5 (S): H 8.360 8.360 8.694 -0.334 RESID 6 (D): N 122.367 122.367 124.074 -1.707 RESID 6 (D): CA 53.834 53.834 54.901 -1.067 RESID 6 (D): H 8.319 8.319 7.933 0.386 RESID 7 (K): N 120.499 120.499 119.152 1.347 RESID 7 (K): CA 55.812 55.812 56.771 -0.959 RESID 7 (K): H 8.147 8.147 7.933 0.214 RESID 8 (L): N 123.053 123.053 120.830 2.223 RESID 8 (L): CA 55.461 55.461 55.405 0.056 RESID 8 (L): H 8.763 8.763 8.615 0.148 RESID 9 (Y): N 110.539 110.539 115.850 -5.311 RESID 9 (Y): CA 53.925 53.925 56.187 -2.262 RESID 9 (Y): H 6.704 6.704 7.426 -0.722 RESID 10 (R): N 120.781 120.781 120.507 0.274 RESID 10 (R): CA 54.084 54.084 54.765 -0.681 RESID 10 (R): H 8.290 8.290 8.827 -0.537 RESID 11 (V): N 122.794 122.794 124.661 -1.867 RESID 11 (V): CA 58.094 58.094 59.646 -1.552 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.207 -4.940 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.277 -1.894 RESID 13 (Y): CA 56.812 56.812 57.455 -0.643 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.354 -1.772 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.660 -0.474 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.001 3.793 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.675 2.303 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.831 -4.637 RESID 18 (R): CA 56.180 56.180 56.233 -0.053 RESID 18 (R): H 8.473 8.473 7.569 0.904 RESID 19 (A): N 123.894 123.894 122.914 0.980 RESID 19 (A): CA 51.704 51.704 52.241 -0.537 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.883 -1.191 RESID 20 (S): CA 56.681 56.681 56.402 0.279 RESID 20 (S): H 8.589 8.589 8.303 0.286 RESID 21 (C): N 125.273 125.273 125.410 -0.137 RESID 21 (C): CA 57.694 57.694 59.511 -1.817 RESID 21 (C): H 8.043 8.043 8.705 -0.662 RESID 22 (K): N 128.187 128.187 129.018 -0.831 RESID 22 (K): CA 55.880 55.880 57.753 -1.873 RESID 22 (K): H 8.556 8.556 8.166 0.390 RESID 23 (K): N 121.212 121.212 118.999 2.213 RESID 23 (K): CA 57.076 57.076 58.014 -0.938 RESID 23 (K): H 8.954 8.954 7.869 1.085 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.843 0.945 RESID 24 (C): H 8.159 8.159 8.136 0.023 RESID 25 (S): N 116.069 116.069 113.945 2.124 RESID 25 (S): CA 61.034 61.034 60.212 0.822 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.475 -1.875 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.777 0.057 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.525 3.070 RESID 28 (I): CA 58.173 58.173 58.661 -0.488 RESID 28 (I): H 8.420 8.420 9.043 -0.623 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.402 1.661 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.027 -0.007 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.666 1.080 RESID 32 (S): CA 58.427 58.427 58.347 0.080 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.530 -2.433 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.084 -0.590 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.351 -0.744 RESID 35 (M): CA 53.003 53.003 54.390 -1.387 RESID 35 (M): H 8.521 8.521 8.658 -0.137 RESID 36 (A): N 123.494 123.494 122.091 1.403 RESID 36 (A): CA 49.299 49.299 50.072 -0.773 RESID 36 (A): H 9.440 9.440 8.817 0.623 RESID 37 (I): N 116.136 116.136 122.250 -6.114 RESID 37 (I): CA 59.805 59.805 59.898 -0.093 RESID 37 (I): H 7.849 7.849 8.067 -0.218 RESID 38 (M): N 125.094 125.094 129.332 -4.238 RESID 38 (M): CA 52.292 52.292 56.198 -3.906 RESID 38 (M): H 8.242 8.242 8.515 -0.273 RESID 39 (V): N 121.400 121.400 121.292 0.108 RESID 39 (V): CA 59.383 59.383 61.191 -1.808 RESID 39 (V): H 8.523 8.523 7.918 0.605 RESID 40 (Q): N 123.935 123.935 125.993 -2.058 RESID 40 (Q): CA 55.578 55.578 56.184 -0.606 RESID 40 (Q): H 8.402 8.402 8.529 -0.127 RESID 42 (P): CA 62.881 62.881 64.337 -1.456 RESID 43 (M): N 116.094 116.094 117.236 -1.142 RESID 43 (M): CA 55.596 55.596 55.647 -0.051 RESID 43 (M): H 8.014 8.014 8.051 -0.037 RESID 44 (F): N 115.285 115.285 113.418 1.867 RESID 44 (F): CA 54.826 54.826 55.830 -1.004 RESID 44 (F): H 7.038 7.038 7.025 0.013 RESID 45 (D): N 118.794 118.794 122.458 -3.664 RESID 45 (D): CA 53.162 53.162 55.136 -1.974 RESID 45 (D): H 8.373 8.373 8.644 -0.271 RESID 46 (G): N 110.990 110.990 111.104 -0.114 RESID 46 (G): CA 44.234 44.234 44.667 -0.433 RESID 46 (G): H 7.382 7.382 7.978 -0.596 RESID 47 (K): N 116.894 116.894 121.516 -4.622 RESID 47 (K): CA 54.030 54.030 54.220 -0.190 RESID 47 (K): H 8.049 8.049 8.255 -0.206 RESID 48 (V): N 116.436 116.436 125.245 -8.809 RESID 48 (V): CA 56.703 56.703 57.983 -1.280 RESID 48 (V): H 8.920 8.920 8.666 0.254 RESID 49 (P): CA 61.596 61.596 61.484 0.112 RESID 50 (H): N 124.294 124.294 123.096 1.198 RESID 50 (H): CA 53.907 53.907 55.105 -1.198 RESID 50 (H): H 8.678 8.678 7.614 1.064 RESID 51 (W): N 121.479 121.479 124.404 -2.925 RESID 51 (W): CA 57.129 57.129 56.817 0.312 RESID 51 (W): H 8.756 8.756 8.173 0.583 RESID 52 (Y): N 114.163 114.163 115.633 -1.470 RESID 52 (Y): CA 56.066 56.066 57.400 -1.334 RESID 52 (Y): H 9.313 9.313 9.209 0.104 RESID 53 (H): N 118.763 118.763 120.698 -1.935 RESID 53 (H): CA 59.604 59.604 58.173 1.431 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.333 -1.295 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.954 -5.976 RESID 55 (S): CA 61.219 61.219 61.677 -0.458 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.586 -1.847 RESID 56 (C): CA 62.790 62.790 62.272 0.518 RESID 56 (C): H 7.016 7.016 8.308 -1.292 RESID 57 (F): N 117.761 117.761 121.652 -3.891 RESID 57 (F): CA 60.929 60.929 61.500 -0.571 RESID 57 (F): H 8.017 8.017 8.150 -0.133 RESID 58 (W): N 114.702 114.702 114.070 0.632 RESID 58 (W): CA 56.453 56.453 58.045 -1.592 RESID 58 (W): H 6.496 6.496 7.487 -0.991 RESID 59 (K): N 117.393 117.393 117.583 -0.190 RESID 59 (K): CA 56.514 56.514 57.691 -1.177 RESID 59 (K): H 7.539 7.539 7.609 -0.070 RESID 60 (V): N 114.682 114.682 117.857 -3.175 RESID 60 (V): CA 62.105 62.105 62.891 -0.786 RESID 60 (V): H 7.072 7.072 7.368 -0.296 RESID 61 (G): N 105.827 105.827 106.090 -0.263 RESID 61 (G): CA 45.394 45.394 44.507 0.887 RESID 61 (G): H 7.428 7.428 7.400 0.028 RESID 62 (H): N 119.294 119.294 119.131 0.163 RESID 62 (H): CA 55.540 55.540 55.913 -0.373 RESID 62 (H): H 7.560 7.560 7.436 0.124 RESID 63 (S): N 116.800 116.800 117.389 -0.589 RESID 63 (S): CA 57.052 57.052 57.498 -0.446 RESID 63 (S): H 8.374 8.374 8.407 -0.033 RESID 64 (I): N 125.724 125.724 121.723 4.001 RESID 64 (I): CA 60.192 60.192 61.152 -0.960 RESID 64 (I): H 8.765 8.765 8.753 0.012 RESID 65 (R): N 126.352 126.352 126.321 0.031 RESID 65 (R): CA 56.787 56.787 57.077 -0.290 RESID 65 (R): H 8.989 8.989 8.833 0.156 RESID 66 (H): N 115.852 115.852 117.043 -1.191 RESID 66 (H): CA 51.801 51.801 52.770 -0.969 RESID 66 (H): H 8.828 8.828 7.793 1.035 RESID 67 (P): CA 65.218 65.218 65.289 -0.071 RESID 68 (D): N 110.757 110.757 116.137 -5.380 RESID 68 (D): CA 54.924 54.924 56.380 -1.456 RESID 68 (D): H 8.534 8.534 8.326 0.208 RESID 69 (V): N 114.622 114.622 113.216 1.406 RESID 69 (V): CA 62.228 62.228 63.369 -1.141 RESID 69 (V): H 7.165 7.165 7.184 -0.019 RESID 70 (E): N 115.759 115.759 118.381 -2.622 RESID 70 (E): CA 57.436 57.436 57.523 -0.087 RESID 70 (E): H 7.841 7.841 7.823 0.018 RESID 71 (V): N 117.015 117.015 118.872 -1.857 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.901 -0.094 RESID 72 (D): N 131.432 131.432 128.635 2.797 RESID 72 (D): CA 55.707 55.707 55.190 0.517 RESID 72 (D): H 9.015 9.015 8.947 0.068 RESID 73 (G): N 112.946 112.946 113.481 -0.535 RESID 73 (G): CA 44.920 44.920 46.152 -1.232 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.131 -0.598 RESID 74 (F): CA 62.193 62.193 61.710 0.483 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.703 -3.549 RESID 75 (S): CA 60.174 60.174 60.662 -0.488 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.301 -0.314 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.916 -1.681 RESID 77 (L): CA 53.829 53.829 54.762 -0.933 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.737 -0.731 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.413 0.205 RESID 79 (W): N 124.564 124.564 124.723 -0.159 RESID 79 (W): CA 61.693 61.693 60.922 0.771 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.125 2.151 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.646 -3.903 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.482 -2.261 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.029 -1.507 RESID 87 (K): CA 58.507 58.507 59.654 -1.147 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.850 0.167 RESID 88 (T): CA 66.081 66.081 65.847 0.234 RESID 88 (T): H 7.837 7.837 8.095 -0.258 RESID 89 (A): N 123.210 123.210 121.281 1.929 RESID 89 (A): CA 54.197 54.197 54.296 -0.099 RESID 89 (A): H 7.830 7.830 7.604 0.226 RESID 90 (E): N 116.765 116.765 119.480 -2.715 RESID 90 (E): CA 57.866 57.866 58.112 -0.246 RESID 90 (E): H 7.712 7.712 7.485 0.227 RESID 91 (A): N 120.568 120.568 122.487 -1.919 RESID 91 (A): CA 52.512 52.512 52.757 -0.245 RESID 91 (A): H 7.473 7.473 7.701 -0.228 RESID 92 (G): N 106.372 106.372 110.187 -3.815 RESID 92 (G): CA 45.200 45.200 44.303 0.896 RESID 92 (G): H 7.896 7.896 7.894 0.002 RESID 93 (G): N 106.355 106.355 106.684 -0.329 RESID 93 (G): CA 44.404 44.404 44.382 0.022 RESID 93 (G): H 7.772 7.772 7.959 -0.187 RESID 94 (V): N 118.147 118.147 123.578 -5.431 RESID 94 (V): CA 61.921 61.921 63.371 -1.450 RESID 94 (V): H 7.838 7.838 8.348 -0.510 RESID 95 (T): N 116.905 116.905 120.039 -3.134 RESID 95 (T): CA 61.544 61.544 62.620 -1.077 RESID 95 (T): H 8.147 8.147 8.259 -0.112 RESID 96 (G): N 110.815 110.815 113.848 -3.033 RESID 96 (G): CA 44.858 44.858 45.185 -0.327 RESID 96 (G): H 8.318 8.318 8.719 -0.401 RESID 97 (K): N 120.781 120.781 119.959 0.822 RESID 97 (K): CA 55.966 55.966 55.679 0.287 RESID 97 (K): H 8.245 8.245 7.941 0.304 RESID 98 (G): N 109.911 109.911 110.338 -0.427 RESID 98 (G): CA 45.016 45.016 45.266 -0.250 RESID 98 (G): H 8.485 8.485 8.490 -0.005 RESID 99 (Q): N 119.745 119.745 118.901 0.844 RESID 99 (Q): CA 55.478 55.478 55.697 -0.219 RESID 99 (Q): H 8.291 8.291 8.428 -0.137 RESID 100 (D): N 120.767 120.767 120.531 0.236 RESID 100 (D): CA 54.258 54.258 55.321 -1.063 RESID 100 (D): H 8.372 8.372 8.270 0.102 RESID 101 (G): N 108.642 108.642 108.873 -0.231 RESID 101 (G): CA 45.087 45.087 45.268 -0.181 RESID 101 (G): H 8.273 8.273 8.421 -0.148 RESID 102 (I): N 119.653 119.653 121.071 -1.418 RESID 102 (I): CA 61.114 61.114 61.314 -0.200 RESID 102 (I): H 7.990 7.990 7.907 0.083 RESID 103 (G): N 112.288 112.288 113.408 -1.120 RESID 103 (G): CA 44.990 44.990 44.948 0.042 RESID 103 (G): H 8.517 8.517 8.354 0.163 RESID 104 (S): N 115.552 115.552 114.505 1.047 RESID 104 (S): CA 58.120 58.120 58.855 -0.735 RESID 104 (S): H 8.163 8.163 8.433 -0.270 RESID 105 (K): N 122.601 122.601 121.877 0.724 RESID 105 (K): CA 56.058 56.058 56.145 -0.087 RESID 105 (K): H 8.337 8.337 8.294 0.043 RESID 106 (A): N 124.219 124.219 124.386 -0.167 RESID 106 (A): CA 52.213 52.213 51.544 0.670 RESID 106 (A): H 8.153 8.153 8.277 -0.124 RESID 107 (E): N 119.472 119.472 121.736 -2.264 RESID 107 (E): CA 55.794 55.794 56.194 -0.400 RESID 107 (E): H 8.239 8.239 8.418 -0.179 RESID 108 (K): N 123.677 123.677 123.078 0.599 RESID 108 (K): CA 56.383 56.383 55.915 0.468 RESID 108 (K): H 8.605 8.605 8.378 0.227 RESID 109 (T): N 115.958 115.958 113.540 2.418 RESID 109 (T): CA 62.041 62.041 60.687 1.354 RESID 109 (T): H 8.021 8.021 8.244 -0.223 RESID 110 (L): N 127.056 127.056 127.116 -0.060 RESID 110 (L): CA 54.258 54.258 55.092 -0.834 RESID 110 (L): H 8.920 8.920 8.258 0.662 RESID 111 (G): N 106.863 106.863 108.120 -1.257 RESID 111 (G): CA 45.622 45.622 45.256 0.366 RESID 111 (G): H 8.418 8.418 8.472 -0.054 RESID 112 (D): N 115.365 115.365 118.814 -3.449 RESID 112 (D): CA 53.565 53.565 53.645 -0.080 RESID 112 (D): H 8.680 8.680 8.181 0.499 RESID 113 (F): N 115.749 115.749 118.184 -2.435 RESID 113 (F): CA 56.112 56.112 56.398 -0.286 RESID 113 (F): H 7.232 7.232 7.567 -0.335 RESID 114 (A): N 123.603 123.603 124.649 -1.046 RESID 114 (A): CA 50.537 50.537 50.401 0.136 RESID 114 (A): H 8.392 8.392 8.815 -0.423 RESID 115 (A): N 118.473 118.473 122.501 -4.028 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.079 -6.232 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.130 -2.831 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.348 -1.762 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.130 -2.278 RESID 119 (K): CA 58.120 58.120 58.616 -0.496 RESID 119 (K): H 6.659 6.659 8.650 -1.991 RESID 120 (S): N 112.350 112.350 108.474 3.876 RESID 120 (S): CA 56.997 56.997 57.279 -0.282 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.590 -4.596 RESID 122 (R): CA 56.532 56.532 56.389 0.143 RESID 122 (R): H 8.653 8.653 7.542 1.111 RESID 123 (S): N 119.994 119.994 116.211 3.783 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.743 3.651 RESID 124 (T): CA 61.652 61.652 61.807 -0.155 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.578 -0.076 RESID 125 (C): CA 57.197 57.197 58.589 -1.392 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.607 0.787 RESID 126 (K): CA 55.136 55.136 56.491 -1.355 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.451 4.143 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.671 1.483 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.395 0.768 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.605 -0.099 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.750 -3.278 RESID 131 (K): CA 56.014 56.014 56.889 -0.875 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.659 -2.418 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.177 1.753 RESID 133 (E): CA 56.198 56.198 55.111 1.087 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.873 -2.674 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.084 -0.448 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.592 -3.122 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.766 -0.151 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.582 3.184 RESID 140 (S): CA 54.504 54.504 57.187 -2.683 RESID 140 (S): H 9.278 9.278 8.737 0.541 RESID 141 (K): N 118.714 118.714 124.672 -5.958 RESID 141 (K): CA 54.680 54.680 54.453 0.227 RESID 141 (K): H 7.840 7.840 8.121 -0.281 RESID 142 (K): N 126.494 126.494 125.223 1.271 RESID 142 (K): CA 54.522 54.522 57.444 -2.922 RESID 142 (K): H 8.063 8.063 8.151 -0.088 RESID 143 (M): N 119.894 119.894 122.916 -3.022 RESID 143 (M): CA 54.675 54.675 54.557 0.118 RESID 143 (M): H 8.804 8.804 8.782 0.022 RESID 144 (V): N 122.028 122.028 122.808 -0.780 RESID 144 (V): CA 61.645 61.645 60.568 1.077 RESID 144 (V): H 8.193 8.193 8.499 -0.306 RESID 145 (D): N 131.694 131.694 126.743 4.951 RESID 145 (D): CA 50.326 50.326 50.518 -0.192 RESID 145 (D): H 9.811 9.811 8.486 1.325 RESID 146 (P): HA 4.108 4.108 4.251 -0.143 RESID 146 (P): CA 64.107 64.107 64.332 -0.225 RESID 147 (E): N 115.294 115.294 117.531 -2.237 RESID 147 (E): CA 56.541 56.541 57.314 -0.773 RESID 147 (E): H 8.320 8.320 8.248 0.072 RESID 148 (K): N 117.929 117.929 119.356 -1.427 RESID 148 (K): CA 53.097 53.097 53.726 -0.629 RESID 148 (K): H 7.660 7.660 7.227 0.433 RESID 149 (P): HA 4.233 4.233 4.286 -0.053 RESID 149 (P): CA 64.886 64.886 64.509 0.377 RESID 150 (Q): N 119.531 119.531 116.341 3.190 RESID 150 (Q): CA 56.883 56.883 57.266 -0.383 RESID 150 (Q): H 9.378 9.378 8.344 1.034 RESID 151 (L): N 117.441 117.441 118.237 -0.796 RESID 151 (L): CA 54.333 54.333 55.541 -1.208 RESID 151 (L): H 7.142 7.142 7.458 -0.316 RESID 152 (G): N 103.991 103.991 105.640 -1.649 RESID 152 (G): CA 44.272 44.272 44.779 -0.507 RESID 152 (G): H 7.441 7.441 7.415 0.026 RESID 153 (M): N 120.094 120.094 120.022 0.072 RESID 153 (M): CA 55.456 55.456 55.626 -0.170 RESID 153 (M): H 8.224 8.224 8.252 -0.028 RESID 154 (I): N 121.419 121.419 124.963 -3.544 RESID 154 (I): CA 58.867 58.867 58.999 -0.132 RESID 154 (I): H 8.168 8.168 8.649 -0.481 RESID 155 (D): N 118.739 118.739 128.102 -9.363 RESID 155 (D): CA 55.803 55.803 54.527 1.276 RESID 155 (D): H 7.966 7.966 8.591 -0.625 RESID 156 (R): N 123.603 123.603 124.288 -0.685 RESID 156 (R): CA 54.689 54.689 55.028 -0.339 RESID 156 (R): H 7.803 7.803 8.152 -0.349 RESID 157 (W): N 122.394 122.394 125.908 -3.514 RESID 157 (W): CA 56.769 56.769 56.438 0.331 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.351 0.049 RESID 158 (Y): CA 56.389 56.389 57.859 -1.470 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.400 -0.797 RESID 159 (H): CA 57.330 57.330 55.464 1.867 RESID 159 (H): H 9.511 9.511 8.252 1.259 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.737 -5.462 RESID 161 (G): CA 46.543 46.543 47.170 -0.628 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.633 0.574 RESID 162 (C): CA 62.166 62.166 62.299 -0.133 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.018 2.817 RESID 163 (F): CA 60.820 60.820 61.748 -0.929 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.586 -3.728 RESID 164 (V): CA 66.673 66.673 66.600 0.073 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.709 -1.236 RESID 165 (K): CA 58.727 58.727 59.306 -0.579 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.727 -0.078 RESID 166 (N): CA 52.635 52.635 52.678 -0.043 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.090 -0.945 RESID 167 (R): CA 60.481 60.481 60.123 0.358 RESID 167 (R): H 7.119 7.119 7.506 -0.387 RESID 168 (E): N 118.509 118.509 119.518 -1.009 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 119.901 2.838 RESID 169 (E): CA 58.892 58.892 58.479 0.413 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 116.700 -0.745 RESID 170 (L): CA 54.925 54.925 54.805 0.120 RESID 170 (L): H 7.761 7.761 7.673 0.088 RESID 171 (G): N 106.618 106.618 106.406 0.212 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.716 0.018 RESID 172 (F): N 123.738 123.738 121.311 2.427 RESID 172 (F): CA 57.734 57.734 56.049 1.685 RESID 172 (F): H 8.125 8.125 8.179 -0.054 RESID 173 (R): N 126.794 126.794 125.246 1.548 RESID 173 (R): CA 55.154 55.154 56.001 -0.847 RESID 173 (R): H 5.925 5.925 7.587 -1.662 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.255 -0.092 RESID 175 (E): N 112.619 112.619 116.897 -4.278 RESID 175 (E): CA 56.944 56.944 56.955 -0.010 RESID 175 (E): H 8.966 8.966 8.608 0.358 RESID 176 (Y): N 122.386 122.386 119.487 2.899 RESID 176 (Y): CA 52.993 52.993 58.800 -5.807 RESID 176 (Y): H 7.514 7.514 7.075 0.439 RESID 177 (S): N 112.252 112.252 116.520 -4.268 RESID 177 (S): CA 55.415 55.415 56.054 -0.639 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.326 -2.429 RESID 178 (A): CA 53.959 53.959 55.353 -1.394 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.076 -4.713 RESID 179 (S): CA 58.892 58.892 59.769 -0.877 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.288 -0.948 RESID 180 (Q): CA 55.953 55.953 55.767 0.186 RESID 180 (Q): H 7.598 7.598 7.256 0.342 RESID 181 (L): N 119.508 119.508 121.445 -1.937 RESID 181 (L): CA 55.136 55.136 55.253 -0.117 RESID 181 (L): H 7.652 7.652 7.479 0.173 RESID 182 (K): N 128.519 128.519 125.103 3.416 RESID 182 (K): CA 58.640 58.640 58.041 0.598 RESID 182 (K): H 9.088 9.088 8.709 0.379 RESID 183 (G): N 113.965 113.965 114.967 -1.002 RESID 183 (G): CA 44.902 44.902 45.391 -0.488 RESID 183 (G): H 8.929 8.929 8.710 0.219 RESID 184 (F): N 122.827 122.827 123.298 -0.471 RESID 184 (F): CA 61.614 61.614 61.997 -0.383 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.554 -6.901 RESID 185 (S): CA 60.578 60.578 61.416 -0.838 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.442 0.256 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.059 -1.807 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.393 0.360 RESID 189 (T): N 118.939 118.939 117.783 1.156 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.776 0.820 RESID 192 (K): CA 60.087 60.087 59.712 0.374 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.856 -0.847 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.256 -0.337 RESID 196 (K): CA 59.454 59.454 59.603 -0.149 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.985 -3.687 RESID 197 (K): CA 58.085 58.085 59.010 -0.925 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.163 -1.337 RESID 198 (Q): CA 57.281 57.281 57.248 0.033 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.447 -4.619 RESID 199 (L): CA 51.380 51.380 52.102 -0.722 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 63.532 -0.005 RESID 201 (G): N 108.409 108.409 108.024 0.385 RESID 201 (G): CA 44.297 44.297 45.047 -0.750 RESID 201 (G): H 8.370 8.370 8.518 -0.148 RESID 202 (V): N 120.044 120.044 119.037 1.007 RESID 202 (V): CA 61.298 61.298 62.501 -1.203 RESID 202 (V): H 8.050 8.050 7.922 0.128 RESID 203 (K): N 124.891 124.891 125.635 -0.744 RESID 203 (K): CA 55.636 55.636 56.724 -1.088 RESID 203 (K): H 8.350 8.350 8.437 -0.087 RESID 204 (S): N 117.895 117.895 117.041 0.854 RESID 204 (S): CA 57.849 57.849 57.951 -0.102 RESID 204 (S): H 8.375 8.375 8.080 0.295 RESID 205 (E): N 123.136 123.136 124.591 -1.455 RESID 205 (E): CA 56.237 56.237 56.289 -0.052 RESID 205 (E): H 8.516 8.516 8.608 -0.092 RESID 206 (G): N 109.546 109.546 109.852 -0.306 RESID 206 (G): CA 44.867 44.867 44.460 0.407 RESID 206 (G): H 8.378 8.378 8.300 0.078 RESID 207 (K): N 120.795 120.795 120.820 -0.025 RESID 207 (K): CA 55.675 55.675 55.949 -0.274 RESID 207 (K): H 8.120 8.120 8.156 -0.036 RESID 208 (R): N 122.719 122.719 121.998 0.721 RESID 208 (R): CA 55.610 55.610 56.560 -0.951 RESID 208 (R): H 8.403 8.403 8.516 -0.113 RESID 209 (K): N 122.771 122.771 121.375 1.396 RESID 209 (K): CA 56.294 56.294 56.541 -0.247 RESID 209 (K): H 8.344 8.344 8.001 0.343 RESID 210 (G): N 110.488 110.488 108.854 1.634 RESID 210 (G): CA 45.060 45.060 44.423 0.637 RESID 210 (G): H 8.587 8.587 8.381 0.206 RESID 211 (D): N 120.011 120.011 123.936 -3.925 RESID 211 (D): CA 53.933 53.933 53.918 0.015 RESID 211 (D): H 8.192 8.192 8.134 0.058 RESID 212 (E): N 120.328 120.328 122.783 -2.455 RESID 212 (E): CA 56.435 56.435 56.921 -0.486 RESID 212 (E): H 8.386 8.386 8.587 -0.201 RESID 213 (V): N 119.504 119.504 122.054 -2.550 RESID 213 (V): CA 61.539 61.539 63.318 -1.779 RESID 213 (V): H 8.070 8.070 8.307 -0.237 N HA C CA CB H RESID 4 (S): 0.880 ----- ----- 0.671 ----- 0.507 RESID 5 (S): -1.980 ----- ----- -0.630 ----- -0.334 RESID 6 (D): -1.707 ----- ----- -1.067 ----- 0.386 RESID 7 (K): 1.347 ----- ----- -0.959 ----- 0.214 RESID 8 (L): 2.223 ----- ----- 0.056 ----- 0.148 RESID 9 (Y): -5.311 ----- ----- -2.262 ----- -0.722 RESID 10 (R): 0.274 ----- ----- -0.681 ----- -0.537 RESID 11 (V): -1.867 ----- ----- -1.552 ----- 0.101 RESID 12 (E): -4.940 ----- ----- -0.522 ----- 0.022 RESID 13 (Y): -1.894 ----- ----- -0.643 ----- -0.560 RESID 14 (A): -1.772 ----- ----- 0.869 ----- 0.642 RESID 15 (K): -1.792 ----- ----- -0.474 ----- -1.952 RESID 16 (S): 3.793 ----- ----- 0.039 ----- 0.311 RESID 17 (G): 2.303 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -4.637 ----- ----- -0.053 ----- 0.904 RESID 19 (A): 0.980 ----- ----- -0.537 ----- 0.707 RESID 20 (S): -1.191 ----- ----- 0.279 ----- 0.286 RESID 21 (C): -0.137 ----- ----- -1.817 ----- -0.662 RESID 22 (K): -0.831 ----- ----- -1.873 ----- 0.390 RESID 23 (K): 2.213 ----- ----- -0.938 ----- 1.085 RESID 24 (C): 0.094 ----- ----- 0.945 ----- 0.023 RESID 25 (S): 2.124 ----- ----- 0.822 ----- -0.180 RESID 26 (E): -1.875 ----- ----- -1.635 ----- 0.693 RESID 27 (S): 0.540 ----- ----- 0.057 ----- 0.060 RESID 28 (I): 3.070 ----- ----- -0.488 ----- -0.623 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.661 ----- ----- -0.187 ----- 0.424 RESID 31 (D): -0.007 ----- ----- 1.101 ----- 0.214 RESID 32 (S): 1.080 ----- ----- 0.080 ----- 0.134 RESID 33 (L): -2.433 ----- ----- 0.371 ----- 0.095 RESID 34 (R): 0.121 ----- ----- -0.590 ----- 0.482 RESID 35 (M): -0.744 ----- ----- -1.387 ----- -0.137 RESID 36 (A): 1.403 ----- ----- -0.773 ----- 0.623 RESID 37 (I): -6.114 ----- ----- -0.093 ----- -0.218 RESID 38 (M): -4.238 ----- ----- -3.906 ----- -0.273 RESID 39 (V): 0.108 ----- ----- -1.808 ----- 0.605 RESID 40 (Q): -2.058 ----- ----- -0.606 ----- -0.127 RESID 42 (P): ----- ----- ----- -1.456 ----- ----- RESID 43 (M): -1.142 ----- ----- -0.051 ----- -0.037 RESID 44 (F): 1.867 ----- ----- -1.004 ----- 0.013 RESID 45 (D): -3.664 ----- ----- -1.974 ----- -0.271 RESID 46 (G): -0.114 ----- ----- -0.433 ----- -0.596 RESID 47 (K): -4.622 ----- ----- -0.190 ----- -0.206 RESID 48 (V): -8.809 ----- ----- -1.280 ----- 0.254 RESID 49 (P): ----- ----- ----- 0.112 ----- ----- RESID 50 (H): 1.198 ----- ----- -1.198 ----- 1.064 RESID 51 (W): -2.925 ----- ----- 0.312 ----- 0.583 RESID 52 (Y): -1.470 ----- ----- -1.334 ----- 0.104 RESID 53 (H): -1.935 ----- ----- 1.431 ----- 0.419 RESID 54 (F): -1.295 ----- ----- 0.976 ----- 0.206 RESID 55 (S): -5.976 ----- ----- -0.458 ----- 0.519 RESID 56 (C): -1.847 ----- ----- 0.518 ----- -1.292 RESID 57 (F): -3.891 ----- ----- -0.571 ----- -0.133 RESID 58 (W): 0.632 ----- ----- -1.592 ----- -0.991 RESID 59 (K): -0.190 ----- ----- -1.177 ----- -0.070 RESID 60 (V): -3.175 ----- ----- -0.786 ----- -0.296 RESID 61 (G): -0.263 ----- ----- 0.887 ----- 0.028 RESID 62 (H): 0.163 ----- ----- -0.373 ----- 0.124 RESID 63 (S): -0.589 ----- ----- -0.446 ----- -0.033 RESID 64 (I): 4.001 ----- ----- -0.960 ----- 0.012 RESID 65 (R): 0.031 ----- ----- -0.290 ----- 0.156 RESID 66 (H): -1.191 ----- ----- -0.969 ----- 1.035 RESID 67 (P): ----- ----- ----- -0.071 ----- ----- RESID 68 (D): -5.380 ----- ----- -1.456 ----- 0.208 RESID 69 (V): 1.406 ----- ----- -1.141 ----- -0.019 RESID 70 (E): -2.622 ----- ----- -0.087 ----- 0.018 RESID 71 (V): -1.857 ----- ----- -0.805 ----- -0.094 RESID 72 (D): 2.797 ----- ----- 0.517 ----- 0.068 RESID 73 (G): -0.535 ----- ----- -1.232 ----- -0.086 RESID 74 (F): -0.598 ----- ----- 0.483 ----- -0.054 RESID 75 (S): -3.549 ----- ----- -0.488 ----- -0.156 RESID 76 (E): -1.136 ----- ----- -0.314 ----- -0.127 RESID 77 (L): -1.681 ----- ----- -0.933 ----- -0.227 RESID 78 (R): -0.731 ----- ----- 0.361 ----- 0.205 RESID 79 (W): -0.159 ----- ----- 0.771 ----- 0.049 RESID 80 (D): -0.342 ----- ----- -0.701 ----- 0.296 RESID 81 (D): -0.966 ----- ----- -0.319 ----- -0.486 RESID 82 (Q): 2.151 ----- ----- 0.447 ----- 0.370 RESID 83 (Q): -3.903 ----- ----- -0.547 ----- -0.089 RESID 84 (K): -1.378 ----- ----- -0.719 ----- -0.547 RESID 85 (V): 2.053 ----- ----- -0.601 ----- 0.287 RESID 86 (K): -2.261 ----- ----- 0.069 ----- 0.249 RESID 87 (K): -1.507 ----- ----- -1.147 ----- 0.347 RESID 88 (T): 0.167 ----- ----- 0.234 ----- -0.258 RESID 89 (A): 1.929 ----- ----- -0.099 ----- 0.226 RESID 90 (E): -2.715 ----- ----- -0.246 ----- 0.227 RESID 91 (A): -1.919 ----- ----- -0.245 ----- -0.228 RESID 92 (G): -3.815 ----- ----- 0.896 ----- 0.002 RESID 93 (G): -0.329 ----- ----- 0.022 ----- -0.187 RESID 94 (V): -5.431 ----- ----- -1.450 ----- -0.510 RESID 95 (T): -3.134 ----- ----- -1.077 ----- -0.112 RESID 96 (G): -3.033 ----- ----- -0.327 ----- -0.401 RESID 97 (K): 0.822 ----- ----- 0.287 ----- 0.304 RESID 98 (G): -0.427 ----- ----- -0.250 ----- -0.005 RESID 99 (Q): 0.844 ----- ----- -0.219 ----- -0.137 RESID 100 (D): 0.236 ----- ----- -1.063 ----- 0.102 RESID 101 (G): -0.231 ----- ----- -0.181 ----- -0.148 RESID 102 (I): -1.418 ----- ----- -0.200 ----- 0.083 RESID 103 (G): -1.120 ----- ----- 0.042 ----- 0.163 RESID 104 (S): 1.047 ----- ----- -0.735 ----- -0.270 RESID 105 (K): 0.724 ----- ----- -0.087 ----- 0.043 RESID 106 (A): -0.167 ----- ----- 0.670 ----- -0.124 RESID 107 (E): -2.264 ----- ----- -0.400 ----- -0.179 RESID 108 (K): 0.599 ----- ----- 0.468 ----- 0.227 RESID 109 (T): 2.418 ----- ----- 1.354 ----- -0.223 RESID 110 (L): -0.060 ----- ----- -0.834 ----- 0.662 RESID 111 (G): -1.257 ----- ----- 0.366 ----- -0.054 RESID 112 (D): -3.449 ----- ----- -0.080 ----- 0.499 RESID 113 (F): -2.435 ----- ----- -0.286 ----- -0.335 RESID 114 (A): -1.046 ----- ----- 0.136 ----- -0.423 RESID 115 (A): -4.028 ----- ----- -0.558 ----- 0.076 RESID 116 (E): -6.232 ----- ----- -0.599 ----- 0.347 RESID 117 (Y): -2.831 ----- ----- -0.350 ----- -0.505 RESID 118 (A): -1.762 ----- ----- 0.580 ----- 0.590 RESID 119 (K): -2.278 ----- ----- -0.496 ----- -1.991 RESID 120 (S): 3.876 ----- ----- -0.282 ----- 0.168 RESID 122 (R): -4.596 ----- ----- 0.143 ----- 1.111 RESID 123 (S): 3.783 ----- ----- -0.294 ----- 1.758 RESID 124 (T): 3.651 ----- ----- -0.155 ----- 0.790 RESID 125 (C): -0.076 ----- ----- -1.392 ----- -0.229 RESID 126 (K): 0.787 ----- ----- -1.355 ----- 0.626 RESID 127 (G): 4.143 ----- ----- -0.487 ----- 1.483 RESID 128 (C): 2.055 ----- ----- 0.768 ----- 0.409 RESID 129 (M): -0.144 ----- ----- -0.099 ----- -0.078 RESID 130 (E): -0.917 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.278 ----- ----- -0.875 ----- 0.011 RESID 132 (I): -2.418 ----- ----- -0.527 ----- 0.150 RESID 133 (E): 1.753 ----- ----- 1.087 ----- 0.159 RESID 134 (K): -1.227 ----- ----- -0.132 ----- -0.324 RESID 135 (G): -1.334 ----- ----- -0.017 ----- 0.012 RESID 136 (Q): -2.674 ----- ----- -1.712 ----- -0.192 RESID 137 (V): -0.448 ----- ----- 0.484 ----- 0.124 RESID 138 (R): -3.122 ----- ----- -0.986 ----- 0.377 RESID 139 (L): -0.151 ----- ----- -0.723 ----- 0.178 RESID 140 (S): 3.184 ----- ----- -2.683 ----- 0.541 RESID 141 (K): -5.958 ----- ----- 0.227 ----- -0.281 RESID 142 (K): 1.271 ----- ----- -2.922 ----- -0.088 RESID 143 (M): -3.022 ----- ----- 0.118 ----- 0.022 RESID 144 (V): -0.780 ----- ----- 1.077 ----- -0.306 RESID 145 (D): 4.951 ----- ----- -0.192 ----- 1.325 RESID 146 (P): ----- -0.143 ----- -0.225 ----- ----- RESID 147 (E): -2.237 ----- ----- -0.773 ----- 0.072 RESID 148 (K): -1.427 ----- ----- -0.629 ----- 0.433 RESID 149 (P): ----- -0.053 ----- 0.377 ----- ----- RESID 150 (Q): 3.190 ----- ----- -0.383 ----- 1.034 RESID 151 (L): -0.796 ----- ----- -1.208 ----- -0.316 RESID 152 (G): -1.649 ----- ----- -0.507 ----- 0.026 RESID 153 (M): 0.072 ----- ----- -0.170 ----- -0.028 RESID 154 (I): -3.544 ----- ----- -0.132 ----- -0.481 RESID 155 (D): -9.363 ----- ----- 1.276 ----- -0.625 RESID 156 (R): -0.685 ----- ----- -0.339 ----- -0.349 RESID 157 (W): -3.514 ----- ----- 0.331 ----- 0.282 RESID 158 (Y): 0.049 ----- ----- -1.470 ----- 0.654 RESID 159 (H): -0.797 ----- ----- 1.867 ----- 1.259 RESID 160 (P): ----- -0.101 ----- 1.409 ----- ----- RESID 161 (G): -5.462 ----- ----- -0.628 ----- 0.593 RESID 162 (C): 0.574 ----- ----- -0.133 ----- -1.032 RESID 163 (F): 2.817 ----- ----- -0.929 ----- 0.018 RESID 164 (V): -3.728 ----- ----- 0.073 ----- -0.127 RESID 165 (K): -1.236 ----- ----- -0.579 ----- -0.450 RESID 166 (N): -0.078 ----- ----- -0.043 ----- -0.245 RESID 167 (R): -0.945 ----- ----- 0.358 ----- -0.387 RESID 168 (E): -1.009 ----- ----- -0.397 ----- -0.131 RESID 169 (E): 2.838 ----- ----- 0.413 ----- 0.056 RESID 170 (L): -0.745 ----- ----- 0.120 ----- 0.088 RESID 171 (G): 0.212 ----- ----- -0.332 ----- 0.018 RESID 172 (F): 2.427 ----- ----- 1.685 ----- -0.054 RESID 173 (R): 1.548 ----- ----- -0.847 ----- -1.662 RESID 174 (P): ----- -0.330 ----- -0.092 ----- ----- RESID 175 (E): -4.278 ----- ----- -0.010 ----- 0.358 RESID 176 (Y): 2.899 ----- ----- -5.807 ----- 0.439 RESID 177 (S): -4.268 ----- ----- -0.639 ----- -1.497 RESID 178 (A): -2.429 ----- ----- -1.394 ----- -0.091 RESID 179 (S): -4.713 ----- ----- -0.877 ----- -0.768 RESID 180 (Q): -0.948 ----- ----- 0.186 ----- 0.342 RESID 181 (L): -1.937 ----- ----- -0.117 ----- 0.173 RESID 182 (K): 3.416 ----- ----- 0.598 ----- 0.379 RESID 183 (G): -1.002 ----- ----- -0.488 ----- 0.219 RESID 184 (F): -0.471 ----- ----- -0.383 ----- -0.019 RESID 185 (S): -6.901 ----- ----- -0.838 ----- -0.448 RESID 186 (L): -1.149 ----- ----- 0.256 ----- 0.013 RESID 187 (L): -1.278 ----- ----- 0.373 ----- -0.149 RESID 188 (A): -1.807 ----- ----- -0.396 ----- 0.360 RESID 189 (T): 1.156 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.772 ----- ----- -0.350 ----- 0.852 RESID 191 (D): -0.697 ----- ----- -0.295 ----- -0.635 RESID 192 (K): 0.820 ----- ----- 0.374 ----- 0.342 RESID 193 (E): -3.881 ----- ----- -0.860 ----- 0.076 RESID 194 (A): -0.704 ----- ----- -0.315 ----- -0.072 RESID 195 (L): -0.847 ----- ----- -0.590 ----- 0.358 RESID 196 (K): -0.337 ----- ----- -0.149 ----- 0.262 RESID 197 (K): -3.687 ----- ----- -0.925 ----- -0.507 RESID 198 (Q): -1.337 ----- ----- 0.033 ----- -0.376 RESID 199 (L): -4.619 ----- ----- -0.722 ----- -0.259 RESID 200 (P): ----- ----- ----- -0.005 ----- ----- RESID 201 (G): 0.385 ----- ----- -0.750 ----- -0.148 RESID 202 (V): 1.007 ----- ----- -1.203 ----- 0.128 RESID 203 (K): -0.744 ----- ----- -1.088 ----- -0.087 RESID 204 (S): 0.854 ----- ----- -0.102 ----- 0.295 RESID 205 (E): -1.455 ----- ----- -0.052 ----- -0.092 RESID 206 (G): -0.306 ----- ----- 0.407 ----- 0.078 RESID 207 (K): -0.025 ----- ----- -0.274 ----- -0.036 RESID 208 (R): 0.721 ----- ----- -0.951 ----- -0.113 RESID 209 (K): 1.396 ----- ----- -0.247 ----- 0.343 RESID 210 (G): 1.634 ----- ----- 0.637 ----- 0.206 RESID 211 (D): -3.925 ----- ----- 0.015 ----- 0.058 RESID 212 (E): -2.455 ----- ----- -0.486 ----- -0.201 RESID 213 (V): -2.550 ----- ----- -1.779 ----- -0.237 DATA CS_STAT_INFO N RMS: 2.635 ppm Count: 199 Average Difference: 0.953 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 4 Average Difference: 0.157 +/- 0.121 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 209 Average Difference: 0.375 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 199 Average Difference: -0.043 +/- 0.512 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.105 -0.056 RESID 4 (S): N 117.200 117.200 116.625 0.575 RESID 4 (S): CA 58.033 58.033 58.112 -0.079 RESID 4 (S): H 8.517 8.517 7.954 0.563 RESID 5 (S): N 117.200 117.200 115.190 2.010 RESID 5 (S): CA 57.862 57.862 57.981 -0.119 RESID 5 (S): H 8.360 8.360 8.337 0.023 RESID 6 (D): N 122.367 122.367 121.724 0.643 RESID 6 (D): CA 53.834 53.834 54.839 -1.004 RESID 6 (D): H 8.319 8.319 8.262 0.057 RESID 7 (K): N 120.499 120.499 120.116 0.383 RESID 7 (K): CA 55.812 55.812 56.477 -0.666 RESID 7 (K): H 8.147 8.147 7.639 0.508 RESID 8 (L): N 123.053 123.053 121.098 1.955 RESID 8 (L): CA 55.461 55.461 54.630 0.831 RESID 8 (L): H 8.763 8.763 8.643 0.120 RESID 9 (Y): N 110.539 110.539 116.661 -6.122 RESID 9 (Y): CA 53.925 53.925 56.420 -2.495 RESID 9 (Y): H 6.704 6.704 7.440 -0.736 RESID 10 (R): N 120.781 120.781 120.507 0.274 RESID 10 (R): CA 54.084 54.084 54.738 -0.654 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.662 -1.868 RESID 11 (V): CA 58.094 58.094 59.648 -1.554 RESID 11 (V): H 8.878 8.878 8.776 0.102 RESID 12 (E): N 119.267 119.267 124.238 -4.971 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.372 0.023 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.439 -0.627 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.361 -1.779 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.593 -1.799 RESID 15 (K): CA 58.186 58.186 58.676 -0.490 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.009 3.785 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.699 2.279 RESID 17 (G): CA 45.130 45.130 45.019 0.112 RESID 17 (G): H 9.094 9.094 8.670 0.424 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.282 -0.102 RESID 18 (R): H 8.473 8.473 7.581 0.892 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.216 -0.512 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.964 -1.272 RESID 20 (S): CA 56.681 56.681 56.608 0.073 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.222 0.051 RESID 21 (C): CA 57.694 57.694 59.458 -1.764 RESID 21 (C): H 8.043 8.043 8.717 -0.674 RESID 22 (K): N 128.187 128.187 129.209 -1.022 RESID 22 (K): CA 55.880 55.880 57.596 -1.716 RESID 22 (K): H 8.556 8.556 8.155 0.401 RESID 23 (K): N 121.212 121.212 119.135 2.077 RESID 23 (K): CA 57.076 57.076 58.058 -0.982 RESID 23 (K): H 8.954 8.954 7.874 1.080 RESID 24 (C): N 116.990 116.990 116.895 0.095 RESID 24 (C): CA 58.788 58.788 57.861 0.927 RESID 24 (C): H 8.159 8.159 8.141 0.018 RESID 25 (S): N 116.069 116.069 113.922 2.147 RESID 25 (S): CA 61.034 61.034 60.212 0.822 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.477 -1.877 RESID 26 (E): CA 55.136 55.136 56.770 -1.634 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.777 0.543 RESID 27 (S): CA 58.834 58.834 58.791 0.043 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.555 3.040 RESID 28 (I): CA 58.173 58.173 58.669 -0.496 RESID 28 (I): H 8.420 8.420 9.043 -0.623 RESID 29 (P): CA 62.579 62.579 62.177 0.402 RESID 30 (K): N 125.063 125.063 123.406 1.657 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.019 0.001 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.686 1.060 RESID 32 (S): CA 58.427 58.427 58.358 0.068 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.541 -2.444 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.465 0.123 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.350 -0.743 RESID 35 (M): CA 53.003 53.003 54.393 -1.390 RESID 35 (M): H 8.521 8.521 8.658 -0.137 RESID 36 (A): N 123.494 123.494 122.128 1.366 RESID 36 (A): CA 49.299 49.299 50.062 -0.763 RESID 36 (A): H 9.440 9.440 8.816 0.624 RESID 37 (I): N 116.136 116.136 122.514 -6.378 RESID 37 (I): CA 59.805 59.805 59.118 0.687 RESID 37 (I): H 7.849 7.849 7.986 -0.137 RESID 38 (M): N 125.094 125.094 129.109 -4.015 RESID 38 (M): CA 52.292 52.292 56.913 -4.621 RESID 38 (M): H 8.242 8.242 8.551 -0.309 RESID 39 (V): N 121.400 121.400 119.981 1.419 RESID 39 (V): CA 59.383 59.383 60.526 -1.143 RESID 39 (V): H 8.523 8.523 7.926 0.597 RESID 40 (Q): N 123.935 123.935 125.545 -1.610 RESID 40 (Q): CA 55.578 55.578 55.308 0.270 RESID 40 (Q): H 8.402 8.402 8.551 -0.149 RESID 42 (P): CA 62.881 62.881 64.449 -1.568 RESID 43 (M): N 116.094 116.094 115.909 0.185 RESID 43 (M): CA 55.596 55.596 56.141 -0.545 RESID 43 (M): H 8.014 8.014 7.778 0.236 RESID 44 (F): N 115.285 115.285 113.838 1.447 RESID 44 (F): CA 54.826 54.826 55.470 -0.644 RESID 44 (F): H 7.038 7.038 7.076 -0.038 RESID 45 (D): N 118.794 118.794 123.186 -4.392 RESID 45 (D): CA 53.162 53.162 56.222 -3.060 RESID 45 (D): H 8.373 8.373 8.710 -0.337 RESID 46 (G): N 110.990 110.990 109.776 1.214 RESID 46 (G): CA 44.234 44.234 44.976 -0.742 RESID 46 (G): H 7.382 7.382 8.117 -0.735 RESID 47 (K): N 116.894 116.894 121.368 -4.474 RESID 47 (K): CA 54.030 54.030 55.342 -1.312 RESID 47 (K): H 8.049 8.049 8.232 -0.183 RESID 48 (V): N 116.436 116.436 124.926 -8.490 RESID 48 (V): CA 56.703 56.703 59.198 -2.495 RESID 48 (V): H 8.920 8.920 8.793 0.127 RESID 49 (P): CA 61.596 61.596 61.422 0.174 RESID 50 (H): N 124.294 124.294 123.068 1.226 RESID 50 (H): CA 53.907 53.907 55.102 -1.195 RESID 50 (H): H 8.678 8.678 7.620 1.058 RESID 51 (W): N 121.479 121.479 124.456 -2.977 RESID 51 (W): CA 57.129 57.129 56.824 0.305 RESID 51 (W): H 8.756 8.756 8.180 0.576 RESID 52 (Y): N 114.163 114.163 115.669 -1.506 RESID 52 (Y): CA 56.066 56.066 57.393 -1.327 RESID 52 (Y): H 9.313 9.313 9.201 0.112 RESID 53 (H): N 118.763 118.763 120.698 -1.935 RESID 53 (H): CA 59.604 59.604 58.147 1.457 RESID 53 (H): H 8.838 8.838 8.423 0.415 RESID 54 (F): N 123.038 123.038 124.321 -1.283 RESID 54 (F): CA 63.458 63.458 62.479 0.979 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.964 -5.986 RESID 55 (S): CA 61.219 61.219 61.684 -0.466 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.579 -1.840 RESID 56 (C): CA 62.790 62.790 62.267 0.522 RESID 56 (C): H 7.016 7.016 8.305 -1.289 RESID 57 (F): N 117.761 117.761 121.706 -3.945 RESID 57 (F): CA 60.929 60.929 61.566 -0.638 RESID 57 (F): H 8.017 8.017 8.157 -0.140 RESID 58 (W): N 114.702 114.702 114.149 0.553 RESID 58 (W): CA 56.453 56.453 58.084 -1.631 RESID 58 (W): H 6.496 6.496 7.494 -0.998 RESID 59 (K): N 117.393 117.393 118.458 -1.065 RESID 59 (K): CA 56.514 56.514 57.692 -1.178 RESID 59 (K): H 7.539 7.539 7.522 0.017 RESID 60 (V): N 114.682 114.682 118.174 -3.492 RESID 60 (V): CA 62.105 62.105 62.353 -0.248 RESID 60 (V): H 7.072 7.072 7.364 -0.292 RESID 61 (G): N 105.827 105.827 106.703 -0.876 RESID 61 (G): CA 45.394 45.394 44.624 0.770 RESID 61 (G): H 7.428 7.428 7.367 0.061 RESID 62 (H): N 119.294 119.294 120.987 -1.693 RESID 62 (H): CA 55.540 55.540 56.258 -0.718 RESID 62 (H): H 7.560 7.560 7.293 0.267 RESID 63 (S): N 116.800 116.800 117.205 -0.405 RESID 63 (S): CA 57.052 57.052 57.475 -0.423 RESID 63 (S): H 8.374 8.374 8.495 -0.121 RESID 64 (I): N 125.724 125.724 122.239 3.485 RESID 64 (I): CA 60.192 60.192 61.544 -1.352 RESID 64 (I): H 8.765 8.765 8.644 0.121 RESID 65 (R): N 126.352 126.352 126.601 -0.249 RESID 65 (R): CA 56.787 56.787 56.217 0.570 RESID 65 (R): H 8.989 8.989 8.902 0.087 RESID 66 (H): N 115.852 115.852 116.812 -0.960 RESID 66 (H): CA 51.801 51.801 52.662 -0.861 RESID 66 (H): H 8.828 8.828 7.879 0.949 RESID 67 (P): CA 65.218 65.218 65.320 -0.102 RESID 68 (D): N 110.757 110.757 116.369 -5.612 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.348 1.274 RESID 69 (V): CA 62.228 62.228 63.693 -1.465 RESID 69 (V): H 7.165 7.165 7.164 0.001 RESID 70 (E): N 115.759 115.759 119.704 -3.945 RESID 70 (E): CA 57.436 57.436 57.836 -0.400 RESID 70 (E): H 7.841 7.841 7.927 -0.086 RESID 71 (V): N 117.015 117.015 118.889 -1.874 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.670 2.762 RESID 72 (D): CA 55.707 55.707 55.215 0.492 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.514 -0.568 RESID 73 (G): CA 44.920 44.920 46.131 -1.211 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.157 -0.624 RESID 74 (F): CA 62.193 62.193 61.705 0.488 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.675 -3.521 RESID 75 (S): CA 60.174 60.174 60.655 -0.481 RESID 75 (S): H 8.686 8.686 8.839 -0.153 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.930 -1.695 RESID 77 (L): CA 53.829 53.829 54.756 -0.927 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.745 -0.739 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.437 0.181 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.930 0.763 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.693 -0.968 RESID 81 (D): CA 56.611 56.611 56.935 -0.324 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.131 2.145 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.094 -0.545 RESID 83 (Q): H 7.598 7.598 7.690 -0.092 RESID 84 (K): N 120.052 120.052 121.432 -1.380 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 119.002 2.051 RESID 85 (V): CA 67.173 67.173 67.777 -0.604 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.467 -2.246 RESID 86 (K): CA 60.312 60.312 60.248 0.064 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.042 -1.520 RESID 87 (K): CA 58.507 58.507 59.628 -1.121 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.672 0.345 RESID 88 (T): CA 66.081 66.081 66.105 -0.024 RESID 88 (T): H 7.837 7.837 8.147 -0.310 RESID 89 (A): N 123.210 123.210 121.771 1.439 RESID 89 (A): CA 54.197 54.197 54.394 -0.197 RESID 89 (A): H 7.830 7.830 7.591 0.239 RESID 90 (E): N 116.765 116.765 117.694 -0.929 RESID 90 (E): CA 57.866 57.866 57.998 -0.133 RESID 90 (E): H 7.712 7.712 7.418 0.294 RESID 91 (A): N 120.568 120.568 121.501 -0.933 RESID 91 (A): CA 52.512 52.512 52.896 -0.384 RESID 91 (A): H 7.473 7.473 7.784 -0.311 RESID 92 (G): N 106.372 106.372 109.237 -2.865 RESID 92 (G): CA 45.200 45.200 44.978 0.222 RESID 92 (G): H 7.896 7.896 8.385 -0.489 RESID 93 (G): N 106.355 106.355 107.838 -1.483 RESID 93 (G): CA 44.404 44.404 45.769 -1.365 RESID 93 (G): H 7.772 7.772 7.572 0.200 RESID 94 (V): N 118.147 118.147 119.958 -1.811 RESID 94 (V): CA 61.921 61.921 62.379 -0.458 RESID 94 (V): H 7.838 7.838 8.322 -0.484 RESID 95 (T): N 116.905 116.905 117.576 -0.671 RESID 95 (T): CA 61.544 61.544 61.278 0.266 RESID 95 (T): H 8.147 8.147 7.907 0.240 RESID 96 (G): N 110.815 110.815 110.294 0.521 RESID 96 (G): CA 44.858 44.858 45.591 -0.733 RESID 96 (G): H 8.318 8.318 7.560 0.758 RESID 97 (K): N 120.781 120.781 121.712 -0.931 RESID 97 (K): CA 55.966 55.966 56.161 -0.195 RESID 97 (K): H 8.245 8.245 8.391 -0.146 RESID 98 (G): N 109.911 109.911 112.164 -2.253 RESID 98 (G): CA 45.016 45.016 44.513 0.503 RESID 98 (G): H 8.485 8.485 8.189 0.296 RESID 99 (Q): N 119.745 119.745 120.584 -0.839 RESID 99 (Q): CA 55.478 55.478 56.777 -1.299 RESID 99 (Q): H 8.291 8.291 8.351 -0.060 RESID 100 (D): N 120.767 120.767 124.767 -4.000 RESID 100 (D): CA 54.258 54.258 53.649 0.609 RESID 100 (D): H 8.372 8.372 8.672 -0.300 RESID 101 (G): N 108.642 108.642 109.022 -0.380 RESID 101 (G): CA 45.087 45.087 45.291 -0.204 RESID 101 (G): H 8.273 8.273 7.909 0.364 RESID 102 (I): N 119.653 119.653 121.618 -1.965 RESID 102 (I): CA 61.114 61.114 61.390 -0.276 RESID 102 (I): H 7.990 7.990 8.127 -0.137 RESID 103 (G): N 112.288 112.288 114.814 -2.526 RESID 103 (G): CA 44.990 44.990 44.564 0.426 RESID 103 (G): H 8.517 8.517 8.442 0.075 RESID 104 (S): N 115.552 115.552 117.933 -2.381 RESID 104 (S): CA 58.120 58.120 57.999 0.121 RESID 104 (S): H 8.163 8.163 8.068 0.095 RESID 105 (K): N 122.601 122.601 119.435 3.166 RESID 105 (K): CA 56.058 56.058 57.020 -0.962 RESID 105 (K): H 8.337 8.337 8.473 -0.136 RESID 106 (A): N 124.219 124.219 126.363 -2.144 RESID 106 (A): CA 52.213 52.213 51.634 0.579 RESID 106 (A): H 8.153 8.153 8.390 -0.237 RESID 107 (E): N 119.472 119.472 120.277 -0.805 RESID 107 (E): CA 55.794 55.794 56.601 -0.807 RESID 107 (E): H 8.239 8.239 7.988 0.251 RESID 108 (K): N 123.677 123.677 121.442 2.235 RESID 108 (K): CA 56.383 56.383 56.308 0.075 RESID 108 (K): H 8.605 8.605 8.188 0.417 RESID 109 (T): N 115.958 115.958 118.540 -2.582 RESID 109 (T): CA 62.041 62.041 63.173 -1.132 RESID 109 (T): H 8.021 8.021 7.797 0.224 RESID 110 (L): N 127.056 127.056 127.942 -0.886 RESID 110 (L): CA 54.258 54.258 55.111 -0.853 RESID 110 (L): H 8.920 8.920 8.163 0.757 RESID 111 (G): N 106.863 106.863 108.641 -1.778 RESID 111 (G): CA 45.622 45.622 45.241 0.381 RESID 111 (G): H 8.418 8.418 8.567 -0.149 RESID 112 (D): N 115.365 115.365 118.234 -2.869 RESID 112 (D): CA 53.565 53.565 53.933 -0.368 RESID 112 (D): H 8.680 8.680 8.170 0.510 RESID 113 (F): N 115.749 115.749 118.159 -2.410 RESID 113 (F): CA 56.112 56.112 56.303 -0.191 RESID 113 (F): H 7.232 7.232 7.589 -0.357 RESID 114 (A): N 123.603 123.603 124.558 -0.955 RESID 114 (A): CA 50.537 50.537 50.374 0.163 RESID 114 (A): H 8.392 8.392 8.800 -0.408 RESID 115 (A): N 118.473 118.473 122.536 -4.063 RESID 115 (A): CA 50.203 50.203 50.755 -0.552 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.105 -6.258 RESID 116 (E): CA 54.311 54.311 54.902 -0.591 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.139 -2.840 RESID 117 (Y): CA 57.752 57.752 58.096 -0.345 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.331 -1.745 RESID 118 (A): CA 53.372 53.372 52.786 0.586 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.628 -0.508 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.464 3.886 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.372 0.160 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.224 3.770 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.729 3.665 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.568 -0.066 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.620 0.774 RESID 126 (K): CA 55.136 55.136 56.499 -1.363 RESID 126 (K): H 8.638 8.638 8.010 0.628 RESID 127 (G): N 111.594 111.594 107.462 4.132 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.695 -1.161 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.745 -3.273 RESID 131 (K): CA 56.014 56.014 56.892 -0.879 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.684 -2.443 RESID 132 (I): CA 60.376 60.376 60.897 -0.521 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.186 1.744 RESID 133 (E): CA 56.198 56.198 55.121 1.077 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.435 -1.224 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.887 -2.688 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.091 -0.455 RESID 137 (V): CA 64.089 64.089 63.608 0.481 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.585 -3.115 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.753 -0.138 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.665 3.101 RESID 140 (S): CA 54.504 54.504 57.207 -2.703 RESID 140 (S): H 9.278 9.278 8.731 0.547 RESID 141 (K): N 118.714 118.714 124.303 -5.589 RESID 141 (K): CA 54.680 54.680 54.109 0.571 RESID 141 (K): H 7.840 7.840 8.124 -0.284 RESID 142 (K): N 126.494 126.494 125.770 0.724 RESID 142 (K): CA 54.522 54.522 57.517 -2.995 RESID 142 (K): H 8.063 8.063 8.220 -0.157 RESID 143 (M): N 119.894 119.894 124.416 -4.522 RESID 143 (M): CA 54.675 54.675 54.749 -0.074 RESID 143 (M): H 8.804 8.804 8.627 0.177 RESID 144 (V): N 122.028 122.028 122.644 -0.616 RESID 144 (V): CA 61.645 61.645 61.224 0.421 RESID 144 (V): H 8.193 8.193 8.567 -0.374 RESID 145 (D): N 131.694 131.694 127.677 4.017 RESID 145 (D): CA 50.326 50.326 51.150 -0.824 RESID 145 (D): H 9.811 9.811 8.656 1.155 RESID 146 (P): HA 4.108 4.108 4.300 -0.192 RESID 146 (P): CA 64.107 64.107 64.279 -0.173 RESID 147 (E): N 115.294 115.294 116.788 -1.494 RESID 147 (E): CA 56.541 56.541 57.203 -0.662 RESID 147 (E): H 8.320 8.320 8.780 -0.460 RESID 148 (K): N 117.929 117.929 118.951 -1.022 RESID 148 (K): CA 53.097 53.097 53.439 -0.342 RESID 148 (K): H 7.660 7.660 7.342 0.318 RESID 149 (P): HA 4.233 4.233 4.333 -0.100 RESID 149 (P): CA 64.886 64.886 64.688 0.198 RESID 150 (Q): N 119.531 119.531 115.325 4.206 RESID 150 (Q): CA 56.883 56.883 57.800 -0.917 RESID 150 (Q): H 9.378 9.378 8.404 0.974 RESID 151 (L): N 117.441 117.441 118.280 -0.839 RESID 151 (L): CA 54.333 54.333 55.506 -1.173 RESID 151 (L): H 7.142 7.142 7.442 -0.300 RESID 152 (G): N 103.991 103.991 105.685 -1.694 RESID 152 (G): CA 44.272 44.272 44.760 -0.488 RESID 152 (G): H 7.441 7.441 7.457 -0.016 RESID 153 (M): N 120.094 120.094 120.251 -0.157 RESID 153 (M): CA 55.456 55.456 56.254 -0.798 RESID 153 (M): H 8.224 8.224 8.257 -0.033 RESID 154 (I): N 121.419 121.419 125.340 -3.921 RESID 154 (I): CA 58.867 58.867 59.152 -0.285 RESID 154 (I): H 8.168 8.168 8.836 -0.668 RESID 155 (D): N 118.739 118.739 128.162 -9.423 RESID 155 (D): CA 55.803 55.803 54.513 1.290 RESID 155 (D): H 7.966 7.966 8.590 -0.624 RESID 156 (R): N 123.603 123.603 124.303 -0.700 RESID 156 (R): CA 54.689 54.689 55.022 -0.333 RESID 156 (R): H 7.803 7.803 8.152 -0.349 RESID 157 (W): N 122.394 122.394 125.931 -3.537 RESID 157 (W): CA 56.769 56.769 56.434 0.335 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.357 0.043 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.091 0.661 RESID 159 (H): N 120.603 120.603 121.433 -0.830 RESID 159 (H): CA 57.330 57.330 55.422 1.908 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.711 1.407 RESID 161 (G): N 102.275 102.275 107.730 -5.455 RESID 161 (G): CA 46.543 46.543 47.159 -0.616 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.620 0.587 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.022 2.813 RESID 163 (F): CA 60.820 60.820 61.756 -0.936 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.586 -3.728 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.730 -1.257 RESID 165 (K): CA 58.727 58.727 59.317 -0.590 RESID 165 (K): H 7.511 7.511 7.965 -0.454 RESID 166 (N): N 115.649 115.649 115.720 -0.071 RESID 166 (N): CA 52.635 52.635 52.685 -0.051 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.083 -0.938 RESID 167 (R): CA 60.481 60.481 60.123 0.358 RESID 167 (R): H 7.119 7.119 7.511 -0.392 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.077 2.662 RESID 169 (E): CA 58.892 58.892 58.392 0.500 RESID 169 (E): H 8.395 8.395 8.442 -0.047 RESID 170 (L): N 115.955 115.955 115.990 -0.035 RESID 170 (L): CA 54.925 54.925 54.697 0.228 RESID 170 (L): H 7.761 7.761 7.679 0.082 RESID 171 (G): N 106.618 106.618 106.393 0.225 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.713 0.021 RESID 172 (F): N 123.738 123.738 121.313 2.425 RESID 172 (F): CA 57.734 57.734 56.086 1.648 RESID 172 (F): H 8.125 8.125 8.194 -0.069 RESID 173 (R): N 126.794 126.794 125.252 1.542 RESID 173 (R): CA 55.154 55.154 55.998 -0.844 RESID 173 (R): H 5.925 5.925 7.578 -1.653 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.245 -0.082 RESID 175 (E): N 112.619 112.619 117.011 -4.392 RESID 175 (E): CA 56.944 56.944 57.002 -0.058 RESID 175 (E): H 8.966 8.966 8.486 0.480 RESID 176 (Y): N 122.386 122.386 119.478 2.908 RESID 176 (Y): CA 52.993 52.993 58.770 -5.777 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.537 -4.285 RESID 177 (S): CA 55.415 55.415 56.048 -0.633 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.355 -2.458 RESID 178 (A): CA 53.959 53.959 55.367 -1.408 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.320 -4.957 RESID 179 (S): CA 58.892 58.892 59.931 -1.039 RESID 179 (S): H 7.450 7.450 8.209 -0.759 RESID 180 (Q): N 118.340 118.340 119.264 -0.924 RESID 180 (Q): CA 55.953 55.953 55.457 0.496 RESID 180 (Q): H 7.598 7.598 7.320 0.278 RESID 181 (L): N 119.508 119.508 121.477 -1.969 RESID 181 (L): CA 55.136 55.136 55.263 -0.127 RESID 181 (L): H 7.652 7.652 7.494 0.158 RESID 182 (K): N 128.519 128.519 125.104 3.415 RESID 182 (K): CA 58.640 58.640 58.052 0.588 RESID 182 (K): H 9.088 9.088 8.735 0.353 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.705 0.224 RESID 184 (F): N 122.827 122.827 123.308 -0.481 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.516 -6.863 RESID 185 (S): CA 60.578 60.578 61.422 -0.844 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 121.185 -1.347 RESID 186 (L): CA 54.698 54.698 54.503 0.195 RESID 186 (L): H 7.401 7.401 7.338 0.063 RESID 187 (L): N 118.799 118.799 120.040 -1.241 RESID 187 (L): CA 54.130 54.130 53.732 0.398 RESID 187 (L): H 7.232 7.232 7.389 -0.157 RESID 188 (A): N 122.252 122.252 122.779 -0.527 RESID 188 (A): CA 51.748 51.748 52.086 -0.338 RESID 188 (A): H 8.753 8.753 8.298 0.455 RESID 189 (T): N 118.939 118.939 118.728 0.211 RESID 189 (T): CA 67.109 67.109 67.532 -0.423 RESID 189 (T): H 8.860 8.860 8.458 0.402 RESID 190 (E): N 118.485 118.485 120.991 -2.506 RESID 190 (E): CA 59.648 59.648 60.202 -0.554 RESID 190 (E): H 9.627 9.627 8.704 0.923 RESID 191 (D): N 118.581 118.581 119.265 -0.684 RESID 191 (D): CA 57.005 57.005 57.306 -0.300 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.688 -3.888 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.852 -0.843 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.270 -0.351 RESID 196 (K): CA 59.454 59.454 59.611 -0.158 RESID 196 (K): H 8.421 8.421 8.164 0.257 RESID 197 (K): N 115.298 115.298 118.988 -3.690 RESID 197 (K): CA 58.085 58.085 59.014 -0.929 RESID 197 (K): H 7.322 7.322 7.833 -0.511 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.444 -4.616 RESID 199 (L): CA 51.380 51.380 52.107 -0.727 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 64.483 -0.956 RESID 201 (G): N 108.409 108.409 107.922 0.487 RESID 201 (G): CA 44.297 44.297 46.006 -1.709 RESID 201 (G): H 8.370 8.370 8.468 -0.098 RESID 202 (V): N 120.044 120.044 116.963 3.081 RESID 202 (V): CA 61.298 61.298 60.342 0.956 RESID 202 (V): H 8.050 8.050 7.656 0.394 RESID 203 (K): N 124.891 124.891 122.260 2.631 RESID 203 (K): CA 55.636 55.636 56.902 -1.266 RESID 203 (K): H 8.350 8.350 8.261 0.089 RESID 204 (S): N 117.895 117.895 120.472 -2.577 RESID 204 (S): CA 57.849 57.849 58.528 -0.679 RESID 204 (S): H 8.375 8.375 8.560 -0.185 RESID 205 (E): N 123.136 123.136 122.502 0.634 RESID 205 (E): CA 56.237 56.237 57.330 -1.093 RESID 205 (E): H 8.516 8.516 8.356 0.160 RESID 206 (G): N 109.546 109.546 111.465 -1.919 RESID 206 (G): CA 44.867 44.867 45.019 -0.152 RESID 206 (G): H 8.378 8.378 8.493 -0.115 RESID 207 (K): N 120.795 120.795 119.114 1.681 RESID 207 (K): CA 55.675 55.675 55.282 0.393 RESID 207 (K): H 8.120 8.120 7.763 0.357 RESID 208 (R): N 122.719 122.719 120.148 2.571 RESID 208 (R): CA 55.610 55.610 57.344 -1.734 RESID 208 (R): H 8.403 8.403 8.754 -0.351 RESID 209 (K): N 122.771 122.771 119.311 3.460 RESID 209 (K): CA 56.294 56.294 55.160 1.134 RESID 209 (K): H 8.344 8.344 8.263 0.081 RESID 210 (G): N 110.488 110.488 109.441 1.047 RESID 210 (G): CA 45.060 45.060 45.488 -0.428 RESID 210 (G): H 8.587 8.587 8.463 0.124 RESID 211 (D): N 120.011 120.011 124.143 -4.132 RESID 211 (D): CA 53.933 53.933 54.161 -0.228 RESID 211 (D): H 8.192 8.192 8.155 0.037 RESID 212 (E): N 120.328 120.328 122.390 -2.062 RESID 212 (E): CA 56.435 56.435 56.211 0.224 RESID 212 (E): H 8.386 8.386 8.283 0.103 RESID 213 (V): N 119.504 119.504 120.248 -0.744 RESID 213 (V): CA 61.539 61.539 61.559 -0.020 RESID 213 (V): H 8.070 8.070 7.775 0.295 N HA C CA CB H RESID 4 (S): 0.575 ----- ----- -0.079 ----- 0.563 RESID 5 (S): 2.010 ----- ----- -0.119 ----- 0.023 RESID 6 (D): 0.643 ----- ----- -1.004 ----- 0.057 RESID 7 (K): 0.383 ----- ----- -0.666 ----- 0.508 RESID 8 (L): 1.955 ----- ----- 0.831 ----- 0.120 RESID 9 (Y): -6.122 ----- ----- -2.495 ----- -0.736 RESID 10 (R): 0.274 ----- ----- -0.654 ----- -0.531 RESID 11 (V): -1.868 ----- ----- -1.554 ----- 0.102 RESID 12 (E): -4.971 ----- ----- -0.519 ----- 0.023 RESID 13 (Y): -1.900 ----- ----- -0.627 ----- -0.564 RESID 14 (A): -1.779 ----- ----- 0.870 ----- 0.642 RESID 15 (K): -1.799 ----- ----- -0.490 ----- -1.951 RESID 16 (S): 3.785 ----- ----- 0.036 ----- 0.311 RESID 17 (G): 2.279 ----- ----- 0.112 ----- 0.424 RESID 18 (R): -4.666 ----- ----- -0.102 ----- 0.892 RESID 19 (A): 0.963 ----- ----- -0.512 ----- 0.706 RESID 20 (S): -1.272 ----- ----- 0.073 ----- 0.289 RESID 21 (C): 0.051 ----- ----- -1.764 ----- -0.674 RESID 22 (K): -1.022 ----- ----- -1.716 ----- 0.401 RESID 23 (K): 2.077 ----- ----- -0.982 ----- 1.080 RESID 24 (C): 0.095 ----- ----- 0.927 ----- 0.018 RESID 25 (S): 2.147 ----- ----- 0.822 ----- -0.180 RESID 26 (E): -1.877 ----- ----- -1.634 ----- 0.694 RESID 27 (S): 0.543 ----- ----- 0.043 ----- 0.058 RESID 28 (I): 3.040 ----- ----- -0.496 ----- -0.623 RESID 29 (P): ----- ----- ----- 0.402 ----- ----- RESID 30 (K): 1.657 ----- ----- -0.187 ----- 0.421 RESID 31 (D): 0.001 ----- ----- 1.105 ----- 0.216 RESID 32 (S): 1.060 ----- ----- 0.068 ----- 0.135 RESID 33 (L): -2.444 ----- ----- 0.373 ----- 0.097 RESID 34 (R): 0.123 ----- ----- -0.593 ----- 0.481 RESID 35 (M): -0.743 ----- ----- -1.390 ----- -0.137 RESID 36 (A): 1.366 ----- ----- -0.763 ----- 0.624 RESID 37 (I): -6.378 ----- ----- 0.687 ----- -0.137 RESID 38 (M): -4.015 ----- ----- -4.621 ----- -0.309 RESID 39 (V): 1.419 ----- ----- -1.143 ----- 0.597 RESID 40 (Q): -1.610 ----- ----- 0.270 ----- -0.149 RESID 42 (P): ----- ----- ----- -1.568 ----- ----- RESID 43 (M): 0.185 ----- ----- -0.545 ----- 0.236 RESID 44 (F): 1.447 ----- ----- -0.644 ----- -0.038 RESID 45 (D): -4.392 ----- ----- -3.060 ----- -0.337 RESID 46 (G): 1.214 ----- ----- -0.742 ----- -0.735 RESID 47 (K): -4.474 ----- ----- -1.312 ----- -0.183 RESID 48 (V): -8.490 ----- ----- -2.495 ----- 0.127 RESID 49 (P): ----- ----- ----- 0.174 ----- ----- RESID 50 (H): 1.226 ----- ----- -1.195 ----- 1.058 RESID 51 (W): -2.977 ----- ----- 0.305 ----- 0.576 RESID 52 (Y): -1.506 ----- ----- -1.327 ----- 0.112 RESID 53 (H): -1.935 ----- ----- 1.457 ----- 0.415 RESID 54 (F): -1.283 ----- ----- 0.979 ----- 0.206 RESID 55 (S): -5.986 ----- ----- -0.466 ----- 0.518 RESID 56 (C): -1.840 ----- ----- 0.522 ----- -1.289 RESID 57 (F): -3.945 ----- ----- -0.638 ----- -0.140 RESID 58 (W): 0.553 ----- ----- -1.631 ----- -0.998 RESID 59 (K): -1.065 ----- ----- -1.178 ----- 0.017 RESID 60 (V): -3.492 ----- ----- -0.248 ----- -0.292 RESID 61 (G): -0.876 ----- ----- 0.770 ----- 0.061 RESID 62 (H): -1.693 ----- ----- -0.718 ----- 0.267 RESID 63 (S): -0.405 ----- ----- -0.423 ----- -0.121 RESID 64 (I): 3.485 ----- ----- -1.352 ----- 0.121 RESID 65 (R): -0.249 ----- ----- 0.570 ----- 0.087 RESID 66 (H): -0.960 ----- ----- -0.861 ----- 0.949 RESID 67 (P): ----- ----- ----- -0.102 ----- ----- RESID 68 (D): -5.612 ----- ----- -1.409 ----- 0.181 RESID 69 (V): 1.274 ----- ----- -1.465 ----- 0.001 RESID 70 (E): -3.945 ----- ----- -0.400 ----- -0.086 RESID 71 (V): -1.874 ----- ----- -0.803 ----- -0.099 RESID 72 (D): 2.762 ----- ----- 0.492 ----- 0.069 RESID 73 (G): -0.568 ----- ----- -1.211 ----- -0.081 RESID 74 (F): -0.624 ----- ----- 0.488 ----- -0.054 RESID 75 (S): -3.521 ----- ----- -0.481 ----- -0.153 RESID 76 (E): -1.136 ----- ----- -0.305 ----- -0.127 RESID 77 (L): -1.695 ----- ----- -0.927 ----- -0.228 RESID 78 (R): -0.739 ----- ----- 0.359 ----- 0.181 RESID 79 (W): -0.157 ----- ----- 0.763 ----- 0.048 RESID 80 (D): -0.344 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.968 ----- ----- -0.324 ----- -0.488 RESID 82 (Q): 2.145 ----- ----- 0.446 ----- 0.369 RESID 83 (Q): -3.896 ----- ----- -0.545 ----- -0.092 RESID 84 (K): -1.380 ----- ----- -0.719 ----- -0.544 RESID 85 (V): 2.051 ----- ----- -0.604 ----- 0.288 RESID 86 (K): -2.246 ----- ----- 0.064 ----- 0.250 RESID 87 (K): -1.520 ----- ----- -1.121 ----- 0.347 RESID 88 (T): 0.345 ----- ----- -0.024 ----- -0.310 RESID 89 (A): 1.439 ----- ----- -0.197 ----- 0.239 RESID 90 (E): -0.929 ----- ----- -0.133 ----- 0.294 RESID 91 (A): -0.933 ----- ----- -0.384 ----- -0.311 RESID 92 (G): -2.865 ----- ----- 0.222 ----- -0.489 RESID 93 (G): -1.483 ----- ----- -1.365 ----- 0.200 RESID 94 (V): -1.811 ----- ----- -0.458 ----- -0.484 RESID 95 (T): -0.671 ----- ----- 0.266 ----- 0.240 RESID 96 (G): 0.521 ----- ----- -0.733 ----- 0.758 RESID 97 (K): -0.931 ----- ----- -0.195 ----- -0.146 RESID 98 (G): -2.253 ----- ----- 0.503 ----- 0.296 RESID 99 (Q): -0.839 ----- ----- -1.299 ----- -0.060 RESID 100 (D): -4.000 ----- ----- 0.609 ----- -0.300 RESID 101 (G): -0.380 ----- ----- -0.204 ----- 0.364 RESID 102 (I): -1.965 ----- ----- -0.276 ----- -0.137 RESID 103 (G): -2.526 ----- ----- 0.426 ----- 0.075 RESID 104 (S): -2.381 ----- ----- 0.121 ----- 0.095 RESID 105 (K): 3.166 ----- ----- -0.962 ----- -0.136 RESID 106 (A): -2.144 ----- ----- 0.579 ----- -0.237 RESID 107 (E): -0.805 ----- ----- -0.807 ----- 0.251 RESID 108 (K): 2.235 ----- ----- 0.075 ----- 0.417 RESID 109 (T): -2.582 ----- ----- -1.132 ----- 0.224 RESID 110 (L): -0.886 ----- ----- -0.853 ----- 0.757 RESID 111 (G): -1.778 ----- ----- 0.381 ----- -0.149 RESID 112 (D): -2.869 ----- ----- -0.368 ----- 0.510 RESID 113 (F): -2.410 ----- ----- -0.191 ----- -0.357 RESID 114 (A): -0.955 ----- ----- 0.163 ----- -0.408 RESID 115 (A): -4.063 ----- ----- -0.552 ----- 0.074 RESID 116 (E): -6.258 ----- ----- -0.591 ----- 0.347 RESID 117 (Y): -2.840 ----- ----- -0.345 ----- -0.509 RESID 118 (A): -1.745 ----- ----- 0.586 ----- 0.590 RESID 119 (K): -2.288 ----- ----- -0.508 ----- -1.987 RESID 120 (S): 3.886 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.600 ----- ----- 0.160 ----- 1.114 RESID 123 (S): 3.770 ----- ----- -0.295 ----- 1.757 RESID 124 (T): 3.665 ----- ----- -0.152 ----- 0.791 RESID 125 (C): -0.066 ----- ----- -1.399 ----- -0.226 RESID 126 (K): 0.774 ----- ----- -1.363 ----- 0.628 RESID 127 (G): 4.132 ----- ----- -0.485 ----- 1.496 RESID 128 (C): 2.062 ----- ----- 0.770 ----- 0.412 RESID 129 (M): -0.144 ----- ----- -0.110 ----- -0.073 RESID 130 (E): -0.920 ----- ----- -1.161 ----- 0.826 RESID 131 (K): -3.273 ----- ----- -0.879 ----- 0.011 RESID 132 (I): -2.443 ----- ----- -0.521 ----- 0.150 RESID 133 (E): 1.744 ----- ----- 1.077 ----- 0.158 RESID 134 (K): -1.224 ----- ----- -0.133 ----- -0.326 RESID 135 (G): -1.339 ----- ----- -0.014 ----- 0.012 RESID 136 (Q): -2.688 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.455 ----- ----- 0.481 ----- 0.124 RESID 138 (R): -3.115 ----- ----- -0.991 ----- 0.375 RESID 139 (L): -0.138 ----- ----- -0.722 ----- 0.179 RESID 140 (S): 3.101 ----- ----- -2.703 ----- 0.547 RESID 141 (K): -5.589 ----- ----- 0.571 ----- -0.284 RESID 142 (K): 0.724 ----- ----- -2.995 ----- -0.157 RESID 143 (M): -4.522 ----- ----- -0.074 ----- 0.177 RESID 144 (V): -0.616 ----- ----- 0.421 ----- -0.374 RESID 145 (D): 4.017 ----- ----- -0.824 ----- 1.155 RESID 146 (P): ----- -0.192 ----- -0.173 ----- ----- RESID 147 (E): -1.494 ----- ----- -0.662 ----- -0.460 RESID 148 (K): -1.022 ----- ----- -0.342 ----- 0.318 RESID 149 (P): ----- -0.100 ----- 0.198 ----- ----- RESID 150 (Q): 4.206 ----- ----- -0.917 ----- 0.974 RESID 151 (L): -0.839 ----- ----- -1.173 ----- -0.300 RESID 152 (G): -1.694 ----- ----- -0.488 ----- -0.016 RESID 153 (M): -0.157 ----- ----- -0.798 ----- -0.033 RESID 154 (I): -3.921 ----- ----- -0.285 ----- -0.668 RESID 155 (D): -9.423 ----- ----- 1.290 ----- -0.624 RESID 156 (R): -0.700 ----- ----- -0.333 ----- -0.349 RESID 157 (W): -3.537 ----- ----- 0.335 ----- 0.282 RESID 158 (Y): 0.043 ----- ----- -1.480 ----- 0.661 RESID 159 (H): -0.830 ----- ----- 1.908 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.407 ----- ----- RESID 161 (G): -5.455 ----- ----- -0.616 ----- 0.592 RESID 162 (C): 0.587 ----- ----- -0.129 ----- -1.030 RESID 163 (F): 2.813 ----- ----- -0.936 ----- 0.020 RESID 164 (V): -3.728 ----- ----- 0.070 ----- -0.128 RESID 165 (K): -1.257 ----- ----- -0.590 ----- -0.454 RESID 166 (N): -0.071 ----- ----- -0.051 ----- -0.248 RESID 167 (R): -0.938 ----- ----- 0.358 ----- -0.392 RESID 168 (E): -1.012 ----- ----- -0.397 ----- -0.133 RESID 169 (E): 2.662 ----- ----- 0.500 ----- -0.047 RESID 170 (L): -0.035 ----- ----- 0.228 ----- 0.082 RESID 171 (G): 0.225 ----- ----- -0.332 ----- 0.021 RESID 172 (F): 2.425 ----- ----- 1.648 ----- -0.069 RESID 173 (R): 1.542 ----- ----- -0.844 ----- -1.653 RESID 174 (P): ----- -0.332 ----- -0.082 ----- ----- RESID 175 (E): -4.392 ----- ----- -0.058 ----- 0.480 RESID 176 (Y): 2.908 ----- ----- -5.777 ----- 0.446 RESID 177 (S): -4.285 ----- ----- -0.633 ----- -1.497 RESID 178 (A): -2.458 ----- ----- -1.408 ----- -0.093 RESID 179 (S): -4.957 ----- ----- -1.039 ----- -0.759 RESID 180 (Q): -0.924 ----- ----- 0.496 ----- 0.278 RESID 181 (L): -1.969 ----- ----- -0.127 ----- 0.158 RESID 182 (K): 3.415 ----- ----- 0.588 ----- 0.353 RESID 183 (G): -0.997 ----- ----- -0.486 ----- 0.224 RESID 184 (F): -0.481 ----- ----- -0.376 ----- -0.020 RESID 185 (S): -6.863 ----- ----- -0.844 ----- -0.444 RESID 186 (L): -1.347 ----- ----- 0.195 ----- 0.063 RESID 187 (L): -1.241 ----- ----- 0.398 ----- -0.157 RESID 188 (A): -0.527 ----- ----- -0.338 ----- 0.455 RESID 189 (T): 0.211 ----- ----- -0.423 ----- 0.402 RESID 190 (E): -2.506 ----- ----- -0.554 ----- 0.923 RESID 191 (D): -0.684 ----- ----- -0.300 ----- -0.637 RESID 192 (K): 0.823 ----- ----- 0.374 ----- 0.344 RESID 193 (E): -3.888 ----- ----- -0.864 ----- 0.073 RESID 194 (A): -0.705 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.843 ----- ----- -0.589 ----- 0.358 RESID 196 (K): -0.351 ----- ----- -0.158 ----- 0.257 RESID 197 (K): -3.690 ----- ----- -0.929 ----- -0.511 RESID 198 (Q): -1.346 ----- ----- 0.027 ----- -0.377 RESID 199 (L): -4.616 ----- ----- -0.727 ----- -0.264 RESID 200 (P): ----- ----- ----- -0.956 ----- ----- RESID 201 (G): 0.487 ----- ----- -1.709 ----- -0.098 RESID 202 (V): 3.081 ----- ----- 0.956 ----- 0.394 RESID 203 (K): 2.631 ----- ----- -1.266 ----- 0.089 RESID 204 (S): -2.577 ----- ----- -0.679 ----- -0.185 RESID 205 (E): 0.634 ----- ----- -1.093 ----- 0.160 RESID 206 (G): -1.919 ----- ----- -0.152 ----- -0.115 RESID 207 (K): 1.681 ----- ----- 0.393 ----- 0.357 RESID 208 (R): 2.571 ----- ----- -1.734 ----- -0.351 RESID 209 (K): 3.460 ----- ----- 1.134 ----- 0.081 RESID 210 (G): 1.047 ----- ----- -0.428 ----- 0.124 RESID 211 (D): -4.132 ----- ----- -0.228 ----- 0.037 RESID 212 (E): -2.062 ----- ----- 0.224 ----- 0.103 RESID 213 (V): -0.744 ----- ----- -0.020 ----- 0.295 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 199 Average Difference: 0.934 +/- 2.515 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 4 Average Difference: 0.182 +/- 0.109 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: 1.019 ppm Count: 209 Average Difference: 0.406 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.054 +/- 0.520 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.060 -1.011 RESID 4 (S): N 117.200 117.200 114.121 3.079 RESID 4 (S): CA 58.033 58.033 57.608 0.424 RESID 4 (S): H 8.517 8.517 8.249 0.268 RESID 5 (S): N 117.200 117.200 116.945 0.255 RESID 5 (S): CA 57.862 57.862 58.313 -0.451 RESID 5 (S): H 8.360 8.360 8.703 -0.343 RESID 6 (D): N 122.367 122.367 121.953 0.414 RESID 6 (D): CA 53.834 53.834 54.065 -0.231 RESID 6 (D): H 8.319 8.319 8.263 0.056 RESID 7 (K): N 120.499 120.499 120.036 0.463 RESID 7 (K): CA 55.812 55.812 57.049 -1.237 RESID 7 (K): H 8.147 8.147 7.925 0.222 RESID 8 (L): N 123.053 123.053 121.617 1.436 RESID 8 (L): CA 55.461 55.461 54.839 0.622 RESID 8 (L): H 8.763 8.763 8.565 0.198 RESID 9 (Y): N 110.539 110.539 115.960 -5.421 RESID 9 (Y): CA 53.925 53.925 56.071 -2.146 RESID 9 (Y): H 6.704 6.704 7.458 -0.754 RESID 10 (R): N 120.781 120.781 120.507 0.274 RESID 10 (R): CA 54.084 54.084 54.760 -0.676 RESID 10 (R): H 8.290 8.290 8.843 -0.553 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.650 -1.556 RESID 11 (V): H 8.878 8.878 8.783 0.095 RESID 12 (E): N 119.267 119.267 124.214 -4.947 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.375 0.020 RESID 13 (Y): N 118.383 118.383 120.279 -1.896 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.363 -1.781 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.792 0.641 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.669 -0.483 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.003 3.791 RESID 16 (S): CA 56.576 56.576 56.535 0.041 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.682 2.296 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.906 -4.712 RESID 18 (R): CA 56.180 56.180 56.353 -0.173 RESID 18 (R): H 8.473 8.473 7.569 0.904 RESID 19 (A): N 123.894 123.894 122.947 0.947 RESID 19 (A): CA 51.704 51.704 52.174 -0.470 RESID 19 (A): H 8.773 8.773 8.076 0.697 RESID 20 (S): N 116.692 116.692 117.756 -1.064 RESID 20 (S): CA 56.681 56.681 56.724 -0.043 RESID 20 (S): H 8.589 8.589 8.291 0.298 RESID 21 (C): N 125.273 125.273 124.740 0.533 RESID 21 (C): CA 57.694 57.694 59.542 -1.848 RESID 21 (C): H 8.043 8.043 8.800 -0.757 RESID 22 (K): N 128.187 128.187 129.007 -0.820 RESID 22 (K): CA 55.880 55.880 57.377 -1.498 RESID 22 (K): H 8.556 8.556 8.168 0.388 RESID 23 (K): N 121.212 121.212 119.022 2.190 RESID 23 (K): CA 57.076 57.076 58.010 -0.934 RESID 23 (K): H 8.954 8.954 7.872 1.082 RESID 24 (C): N 116.990 116.990 116.900 0.090 RESID 24 (C): CA 58.788 58.788 57.847 0.941 RESID 24 (C): H 8.159 8.159 8.135 0.024 RESID 25 (S): N 116.069 116.069 113.928 2.141 RESID 25 (S): CA 61.034 61.034 60.218 0.816 RESID 25 (S): H 8.079 8.079 8.260 -0.181 RESID 26 (E): N 120.600 120.600 122.480 -1.880 RESID 26 (E): CA 55.136 55.136 56.776 -1.640 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.783 0.537 RESID 27 (S): CA 58.834 58.834 58.779 0.055 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.535 3.060 RESID 28 (I): CA 58.173 58.173 58.662 -0.489 RESID 28 (I): H 8.420 8.420 9.044 -0.624 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.019 0.001 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.675 1.071 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.542 -2.445 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.714 0.094 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.087 -0.592 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.354 -0.747 RESID 35 (M): CA 53.003 53.003 54.400 -1.397 RESID 35 (M): H 8.521 8.521 8.665 -0.144 RESID 36 (A): N 123.494 123.494 122.132 1.362 RESID 36 (A): CA 49.299 49.299 50.114 -0.815 RESID 36 (A): H 9.440 9.440 8.835 0.605 RESID 37 (I): N 116.136 116.136 122.583 -6.447 RESID 37 (I): CA 59.805 59.805 59.213 0.592 RESID 37 (I): H 7.849 7.849 8.039 -0.190 RESID 38 (M): N 125.094 125.094 128.916 -3.822 RESID 38 (M): CA 52.292 52.292 57.102 -4.810 RESID 38 (M): H 8.242 8.242 8.538 -0.296 RESID 39 (V): N 121.400 121.400 120.733 0.667 RESID 39 (V): CA 59.383 59.383 61.314 -1.931 RESID 39 (V): H 8.523 8.523 8.055 0.468 RESID 40 (Q): N 123.935 123.935 125.956 -2.021 RESID 40 (Q): CA 55.578 55.578 56.857 -1.279 RESID 40 (Q): H 8.402 8.402 8.572 -0.170 RESID 42 (P): CA 62.881 62.881 64.449 -1.568 RESID 43 (M): N 116.094 116.094 116.540 -0.446 RESID 43 (M): CA 55.596 55.596 55.265 0.331 RESID 43 (M): H 8.014 8.014 7.676 0.338 RESID 44 (F): N 115.285 115.285 114.255 1.030 RESID 44 (F): CA 54.826 54.826 55.561 -0.735 RESID 44 (F): H 7.038 7.038 7.033 0.005 RESID 45 (D): N 118.794 118.794 123.016 -4.222 RESID 45 (D): CA 53.162 53.162 55.573 -2.411 RESID 45 (D): H 8.373 8.373 8.631 -0.258 RESID 46 (G): N 110.990 110.990 109.850 1.140 RESID 46 (G): CA 44.234 44.234 44.960 -0.726 RESID 46 (G): H 7.382 7.382 8.229 -0.847 RESID 47 (K): N 116.894 116.894 121.672 -4.778 RESID 47 (K): CA 54.030 54.030 55.291 -1.261 RESID 47 (K): H 8.049 8.049 8.227 -0.178 RESID 48 (V): N 116.436 116.436 125.119 -8.683 RESID 48 (V): CA 56.703 56.703 58.401 -1.698 RESID 48 (V): H 8.920 8.920 8.825 0.095 RESID 49 (P): CA 61.596 61.596 61.328 0.268 RESID 50 (H): N 124.294 124.294 122.973 1.321 RESID 50 (H): CA 53.907 53.907 55.155 -1.248 RESID 50 (H): H 8.678 8.678 7.575 1.103 RESID 51 (W): N 121.479 121.479 124.354 -2.875 RESID 51 (W): CA 57.129 57.129 56.803 0.326 RESID 51 (W): H 8.756 8.756 8.176 0.580 RESID 52 (Y): N 114.163 114.163 115.632 -1.469 RESID 52 (Y): CA 56.066 56.066 57.393 -1.327 RESID 52 (Y): H 9.313 9.313 9.211 0.102 RESID 53 (H): N 118.763 118.763 120.698 -1.935 RESID 53 (H): CA 59.604 59.604 58.165 1.439 RESID 53 (H): H 8.838 8.838 8.414 0.424 RESID 54 (F): N 123.038 123.038 124.328 -1.290 RESID 54 (F): CA 63.458 63.458 62.486 0.972 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.956 -5.978 RESID 55 (S): CA 61.219 61.219 61.679 -0.460 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.574 -1.835 RESID 56 (C): CA 62.790 62.790 62.261 0.529 RESID 56 (C): H 7.016 7.016 8.302 -1.286 RESID 57 (F): N 117.761 117.761 121.658 -3.897 RESID 57 (F): CA 60.929 60.929 61.629 -0.700 RESID 57 (F): H 8.017 8.017 8.130 -0.113 RESID 58 (W): N 114.702 114.702 113.830 0.872 RESID 58 (W): CA 56.453 56.453 57.814 -1.361 RESID 58 (W): H 6.496 6.496 7.505 -1.009 RESID 59 (K): N 117.393 117.393 118.999 -1.606 RESID 59 (K): CA 56.514 56.514 57.854 -1.340 RESID 59 (K): H 7.539 7.539 7.523 0.016 RESID 60 (V): N 114.682 114.682 118.134 -3.452 RESID 60 (V): CA 62.105 62.105 62.325 -0.220 RESID 60 (V): H 7.072 7.072 7.313 -0.241 RESID 61 (G): N 105.827 105.827 106.698 -0.871 RESID 61 (G): CA 45.394 45.394 44.674 0.720 RESID 61 (G): H 7.428 7.428 7.365 0.063 RESID 62 (H): N 119.294 119.294 121.086 -1.792 RESID 62 (H): CA 55.540 55.540 55.570 -0.030 RESID 62 (H): H 7.560 7.560 7.240 0.320 RESID 63 (S): N 116.800 116.800 116.785 0.015 RESID 63 (S): CA 57.052 57.052 57.367 -0.315 RESID 63 (S): H 8.374 8.374 8.470 -0.096 RESID 64 (I): N 125.724 125.724 121.792 3.932 RESID 64 (I): CA 60.192 60.192 61.168 -0.976 RESID 64 (I): H 8.765 8.765 8.732 0.033 RESID 65 (R): N 126.352 126.352 127.335 -0.983 RESID 65 (R): CA 56.787 56.787 56.447 0.340 RESID 65 (R): H 8.989 8.989 8.940 0.049 RESID 66 (H): N 115.852 115.852 116.896 -1.044 RESID 66 (H): CA 51.801 51.801 52.595 -0.794 RESID 66 (H): H 8.828 8.828 7.920 0.908 RESID 67 (P): CA 65.218 65.218 65.300 -0.082 RESID 68 (D): N 110.757 110.757 116.364 -5.607 RESID 68 (D): CA 54.924 54.924 56.330 -1.406 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.416 1.206 RESID 69 (V): CA 62.228 62.228 63.254 -1.026 RESID 69 (V): H 7.165 7.165 7.212 -0.047 RESID 70 (E): N 115.759 115.759 118.403 -2.644 RESID 70 (E): CA 57.436 57.436 57.504 -0.068 RESID 70 (E): H 7.841 7.841 7.826 0.015 RESID 71 (V): N 117.015 117.015 118.896 -1.881 RESID 71 (V): CA 60.245 60.245 61.054 -0.809 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.654 2.778 RESID 72 (D): CA 55.707 55.707 55.201 0.506 RESID 72 (D): H 9.015 9.015 8.953 0.062 RESID 73 (G): N 112.946 112.946 113.494 -0.548 RESID 73 (G): CA 44.920 44.920 46.145 -1.226 RESID 73 (G): H 8.675 8.675 8.762 -0.087 RESID 74 (F): N 122.533 122.533 123.145 -0.612 RESID 74 (F): CA 62.193 62.193 61.716 0.477 RESID 74 (F): H 7.634 7.634 7.693 -0.059 RESID 75 (S): N 109.154 109.154 112.699 -3.545 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.307 -0.320 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.915 -1.680 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.424 0.194 RESID 79 (W): N 124.564 124.564 124.736 -0.172 RESID 79 (W): CA 61.693 61.693 60.923 0.770 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.686 -0.961 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.645 -3.902 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.422 -1.370 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.779 -0.606 RESID 85 (V): H 8.460 8.460 8.175 0.285 RESID 86 (K): N 118.221 118.221 120.483 -2.262 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.028 -1.506 RESID 87 (K): CA 58.507 58.507 59.656 -1.149 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.305 0.712 RESID 88 (T): CA 66.081 66.081 65.531 0.550 RESID 88 (T): H 7.837 7.837 8.139 -0.302 RESID 89 (A): N 123.210 123.210 122.370 0.840 RESID 89 (A): CA 54.197 54.197 54.302 -0.105 RESID 89 (A): H 7.830 7.830 7.706 0.124 RESID 90 (E): N 116.765 116.765 119.217 -2.452 RESID 90 (E): CA 57.866 57.866 58.069 -0.203 RESID 90 (E): H 7.712 7.712 7.487 0.225 RESID 91 (A): N 120.568 120.568 121.760 -1.192 RESID 91 (A): CA 52.512 52.512 52.466 0.046 RESID 91 (A): H 7.473 7.473 7.748 -0.275 RESID 92 (G): N 106.372 106.372 106.292 0.080 RESID 92 (G): CA 45.200 45.200 44.644 0.556 RESID 92 (G): H 7.896 7.896 8.414 -0.518 RESID 93 (G): N 106.355 106.355 107.566 -1.211 RESID 93 (G): CA 44.404 44.404 45.647 -1.243 RESID 93 (G): H 7.772 7.772 8.041 -0.269 RESID 94 (V): N 118.147 118.147 121.305 -3.158 RESID 94 (V): CA 61.921 61.921 63.060 -1.139 RESID 94 (V): H 7.838 7.838 8.267 -0.429 RESID 95 (T): N 116.905 116.905 114.999 1.906 RESID 95 (T): CA 61.544 61.544 62.620 -1.076 RESID 95 (T): H 8.147 8.147 7.736 0.411 RESID 96 (G): N 110.815 110.815 110.440 0.375 RESID 96 (G): CA 44.858 44.858 44.785 0.073 RESID 96 (G): H 8.318 8.318 8.258 0.060 RESID 97 (K): N 120.781 120.781 123.916 -3.135 RESID 97 (K): CA 55.966 55.966 55.315 0.652 RESID 97 (K): H 8.245 8.245 8.139 0.106 RESID 98 (G): N 109.911 109.911 110.690 -0.779 RESID 98 (G): CA 45.016 45.016 44.789 0.227 RESID 98 (G): H 8.485 8.485 8.170 0.315 RESID 99 (Q): N 119.745 119.745 121.033 -1.288 RESID 99 (Q): CA 55.478 55.478 55.514 -0.035 RESID 99 (Q): H 8.291 8.291 8.377 -0.086 RESID 100 (D): N 120.767 120.767 119.861 0.906 RESID 100 (D): CA 54.258 54.258 54.153 0.105 RESID 100 (D): H 8.372 8.372 8.056 0.316 RESID 101 (G): N 108.642 108.642 110.480 -1.838 RESID 101 (G): CA 45.087 45.087 44.612 0.475 RESID 101 (G): H 8.273 8.273 8.298 -0.025 RESID 102 (I): N 119.653 119.653 123.087 -3.434 RESID 102 (I): CA 61.114 61.114 61.303 -0.189 RESID 102 (I): H 7.990 7.990 8.305 -0.315 RESID 103 (G): N 112.288 112.288 114.437 -2.149 RESID 103 (G): CA 44.990 44.990 45.516 -0.525 RESID 103 (G): H 8.517 8.517 8.510 0.007 RESID 104 (S): N 115.552 115.552 116.041 -0.489 RESID 104 (S): CA 58.120 58.120 58.669 -0.549 RESID 104 (S): H 8.163 8.163 7.934 0.229 RESID 105 (K): N 122.601 122.601 121.305 1.296 RESID 105 (K): CA 56.058 56.058 56.468 -0.410 RESID 105 (K): H 8.337 8.337 8.216 0.121 RESID 106 (A): N 124.219 124.219 125.561 -1.342 RESID 106 (A): CA 52.213 52.213 51.403 0.811 RESID 106 (A): H 8.153 8.153 8.208 -0.055 RESID 107 (E): N 119.472 119.472 125.388 -5.916 RESID 107 (E): CA 55.794 55.794 56.756 -0.962 RESID 107 (E): H 8.239 8.239 8.887 -0.648 RESID 108 (K): N 123.677 123.677 123.238 0.439 RESID 108 (K): CA 56.383 56.383 55.565 0.818 RESID 108 (K): H 8.605 8.605 7.873 0.732 RESID 109 (T): N 115.958 115.958 112.906 3.052 RESID 109 (T): CA 62.041 62.041 62.268 -0.227 RESID 109 (T): H 8.021 8.021 7.534 0.487 RESID 110 (L): N 127.056 127.056 126.514 0.542 RESID 110 (L): CA 54.258 54.258 55.233 -0.975 RESID 110 (L): H 8.920 8.920 8.313 0.607 RESID 111 (G): N 106.863 106.863 108.831 -1.968 RESID 111 (G): CA 45.622 45.622 45.217 0.405 RESID 111 (G): H 8.418 8.418 8.617 -0.199 RESID 112 (D): N 115.365 115.365 118.374 -3.009 RESID 112 (D): CA 53.565 53.565 53.843 -0.278 RESID 112 (D): H 8.680 8.680 8.278 0.402 RESID 113 (F): N 115.749 115.749 118.227 -2.478 RESID 113 (F): CA 56.112 56.112 56.105 0.007 RESID 113 (F): H 7.232 7.232 7.650 -0.418 RESID 114 (A): N 123.603 123.603 124.464 -0.861 RESID 114 (A): CA 50.537 50.537 50.390 0.147 RESID 114 (A): H 8.392 8.392 8.791 -0.399 RESID 115 (A): N 118.473 118.473 122.503 -4.030 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.071 -6.224 RESID 116 (E): CA 54.311 54.311 54.908 -0.598 RESID 116 (E): H 8.695 8.695 8.344 0.351 RESID 117 (Y): N 117.299 117.299 120.133 -2.834 RESID 117 (Y): CA 57.752 57.752 58.104 -0.352 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.340 -1.754 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.133 -2.281 RESID 119 (K): CA 58.120 58.120 58.620 -0.500 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.466 3.884 RESID 120 (S): CA 56.997 56.997 57.280 -0.283 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.584 -4.590 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.213 3.781 RESID 123 (S): CA 57.611 57.611 57.902 -0.291 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.733 3.661 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.566 -0.064 RESID 125 (C): CA 57.197 57.197 58.584 -1.387 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.606 0.788 RESID 126 (K): CA 55.136 55.136 56.484 -1.348 RESID 126 (K): H 8.638 8.638 7.998 0.640 RESID 127 (G): N 111.594 111.594 107.441 4.153 RESID 127 (G): CA 45.534 45.534 46.016 -0.481 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.389 0.774 RESID 128 (C): H 8.103 8.103 7.690 0.413 RESID 129 (M): N 117.296 117.296 117.445 -0.149 RESID 129 (M): CA 56.505 56.505 56.604 -0.099 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.979 -0.916 RESID 130 (E): CA 54.534 54.534 55.700 -1.166 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.882 -0.868 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.688 -2.447 RESID 132 (I): CA 60.376 60.376 60.905 -0.529 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.190 1.740 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.214 -1.710 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.085 -0.449 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.579 -3.109 RESID 138 (R): CA 53.214 53.214 54.199 -0.985 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.759 -0.144 RESID 139 (L): CA 52.424 52.424 53.137 -0.713 RESID 139 (L): H 9.080 9.080 8.896 0.184 RESID 140 (S): N 115.766 115.766 112.691 3.075 RESID 140 (S): CA 54.504 54.504 57.237 -2.733 RESID 140 (S): H 9.278 9.278 8.732 0.546 RESID 141 (K): N 118.714 118.714 124.384 -5.670 RESID 141 (K): CA 54.680 54.680 54.301 0.379 RESID 141 (K): H 7.840 7.840 8.100 -0.260 RESID 142 (K): N 126.494 126.494 126.367 0.127 RESID 142 (K): CA 54.522 54.522 57.648 -3.126 RESID 142 (K): H 8.063 8.063 8.190 -0.127 RESID 143 (M): N 119.894 119.894 123.303 -3.409 RESID 143 (M): CA 54.675 54.675 54.596 0.079 RESID 143 (M): H 8.804 8.804 8.771 0.033 RESID 144 (V): N 122.028 122.028 120.702 1.326 RESID 144 (V): CA 61.645 61.645 60.026 1.619 RESID 144 (V): H 8.193 8.193 8.451 -0.258 RESID 145 (D): N 131.694 131.694 129.590 2.104 RESID 145 (D): CA 50.326 50.326 51.331 -1.005 RESID 145 (D): H 9.811 9.811 8.579 1.232 RESID 146 (P): HA 4.108 4.108 4.288 -0.180 RESID 146 (P): CA 64.107 64.107 64.456 -0.349 RESID 147 (E): N 115.294 115.294 116.074 -0.780 RESID 147 (E): CA 56.541 56.541 57.254 -0.713 RESID 147 (E): H 8.320 8.320 8.352 -0.032 RESID 148 (K): N 117.929 117.929 119.618 -1.689 RESID 148 (K): CA 53.097 53.097 53.195 -0.098 RESID 148 (K): H 7.660 7.660 7.256 0.404 RESID 149 (P): HA 4.233 4.233 4.337 -0.104 RESID 149 (P): CA 64.886 64.886 64.733 0.153 RESID 150 (Q): N 119.531 119.531 116.265 3.266 RESID 150 (Q): CA 56.883 56.883 57.405 -0.522 RESID 150 (Q): H 9.378 9.378 8.390 0.988 RESID 151 (L): N 117.441 117.441 118.029 -0.588 RESID 151 (L): CA 54.333 54.333 55.887 -1.554 RESID 151 (L): H 7.142 7.142 7.319 -0.177 RESID 152 (G): N 103.991 103.991 104.833 -0.842 RESID 152 (G): CA 44.272 44.272 44.643 -0.371 RESID 152 (G): H 7.441 7.441 7.417 0.024 RESID 153 (M): N 120.094 120.094 121.473 -1.379 RESID 153 (M): CA 55.456 55.456 56.010 -0.553 RESID 153 (M): H 8.224 8.224 8.260 -0.036 RESID 154 (I): N 121.419 121.419 125.404 -3.985 RESID 154 (I): CA 58.867 58.867 59.302 -0.435 RESID 154 (I): H 8.168 8.168 8.918 -0.750 RESID 155 (D): N 118.739 118.739 128.445 -9.706 RESID 155 (D): CA 55.803 55.803 54.462 1.341 RESID 155 (D): H 7.966 7.966 8.582 -0.616 RESID 156 (R): N 123.603 123.603 124.255 -0.652 RESID 156 (R): CA 54.689 54.689 55.020 -0.331 RESID 156 (R): H 7.803 7.803 8.135 -0.332 RESID 157 (W): N 122.394 122.394 125.908 -3.514 RESID 157 (W): CA 56.769 56.769 56.440 0.329 RESID 157 (W): H 8.527 8.527 8.235 0.292 RESID 158 (Y): N 114.400 114.400 114.349 0.051 RESID 158 (Y): CA 56.389 56.389 57.854 -1.465 RESID 158 (Y): H 9.752 9.752 9.089 0.663 RESID 159 (H): N 120.603 120.603 121.406 -0.803 RESID 159 (H): CA 57.330 57.330 55.455 1.875 RESID 159 (H): H 9.511 9.511 8.244 1.267 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.636 0.571 RESID 162 (C): CA 62.166 62.166 62.301 -0.135 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.011 2.824 RESID 163 (F): CA 60.820 60.820 61.745 -0.925 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.595 -3.737 RESID 164 (V): CA 66.673 66.673 66.609 0.064 RESID 164 (V): H 8.235 8.235 8.367 -0.132 RESID 165 (K): N 118.473 118.473 119.718 -1.245 RESID 165 (K): CA 58.727 58.727 59.311 -0.584 RESID 165 (K): H 7.511 7.511 7.965 -0.454 RESID 166 (N): N 115.649 115.649 115.736 -0.087 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.094 -0.949 RESID 167 (R): CA 60.481 60.481 60.137 0.344 RESID 167 (R): H 7.119 7.119 7.513 -0.394 RESID 168 (E): N 118.509 118.509 119.536 -1.027 RESID 168 (E): CA 59.103 59.103 59.510 -0.406 RESID 168 (E): H 8.424 8.424 8.562 -0.138 RESID 169 (E): N 122.739 122.739 119.901 2.838 RESID 169 (E): CA 58.892 58.892 58.474 0.418 RESID 169 (E): H 8.395 8.395 8.340 0.055 RESID 170 (L): N 115.955 115.955 116.525 -0.570 RESID 170 (L): CA 54.925 54.925 54.801 0.124 RESID 170 (L): H 7.761 7.761 7.675 0.086 RESID 171 (G): N 106.618 106.618 105.506 1.112 RESID 171 (G): CA 45.188 45.188 45.464 -0.276 RESID 171 (G): H 7.734 7.734 7.594 0.140 RESID 172 (F): N 123.738 123.738 121.398 2.340 RESID 172 (F): CA 57.734 57.734 56.209 1.525 RESID 172 (F): H 8.125 8.125 8.238 -0.113 RESID 173 (R): N 126.794 126.794 125.278 1.516 RESID 173 (R): CA 55.154 55.154 56.007 -0.853 RESID 173 (R): H 5.925 5.925 7.599 -1.674 RESID 174 (P): HA 4.175 4.175 4.517 -0.342 RESID 174 (P): CA 65.163 65.163 65.254 -0.091 RESID 175 (E): N 112.619 112.619 117.117 -4.498 RESID 175 (E): CA 56.944 56.944 56.998 -0.054 RESID 175 (E): H 8.966 8.966 8.609 0.357 RESID 176 (Y): N 122.386 122.386 119.174 3.212 RESID 176 (Y): CA 52.993 52.993 58.722 -5.729 RESID 176 (Y): H 7.514 7.514 7.060 0.454 RESID 177 (S): N 112.252 112.252 116.587 -4.335 RESID 177 (S): CA 55.415 55.415 56.046 -0.631 RESID 177 (S): H 8.126 8.126 9.622 -1.496 RESID 178 (A): N 121.897 121.897 124.339 -2.442 RESID 178 (A): CA 53.959 53.959 55.362 -1.403 RESID 178 (A): H 8.449 8.449 8.549 -0.100 RESID 179 (S): N 106.363 106.363 111.076 -4.713 RESID 179 (S): CA 58.892 58.892 59.764 -0.873 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.352 -1.012 RESID 180 (Q): CA 55.953 55.953 55.633 0.320 RESID 180 (Q): H 7.598 7.598 7.302 0.296 RESID 181 (L): N 119.508 119.508 121.453 -1.945 RESID 181 (L): CA 55.136 55.136 55.258 -0.122 RESID 181 (L): H 7.652 7.652 7.483 0.169 RESID 182 (K): N 128.519 128.519 125.242 3.277 RESID 182 (K): CA 58.640 58.640 58.063 0.577 RESID 182 (K): H 9.088 9.088 8.729 0.359 RESID 183 (G): N 113.965 113.965 114.994 -1.029 RESID 183 (G): CA 44.902 44.902 45.403 -0.501 RESID 183 (G): H 8.929 8.929 8.715 0.214 RESID 184 (F): N 122.827 122.827 123.293 -0.466 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.553 -6.900 RESID 185 (S): CA 60.578 60.578 61.415 -0.837 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.444 0.254 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.058 -1.806 RESID 188 (A): CA 51.748 51.748 52.142 -0.394 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.797 1.142 RESID 189 (T): CA 67.109 67.109 67.376 -0.267 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.259 -1.774 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.269 -0.688 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.780 0.816 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.688 -3.888 RESID 193 (E): CA 58.510 58.510 59.377 -0.867 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.940 -0.700 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.857 -0.848 RESID 195 (L): CA 57.254 57.254 57.847 -0.593 RESID 195 (L): H 8.075 8.075 7.719 0.356 RESID 196 (K): N 118.919 118.919 119.267 -0.348 RESID 196 (K): CA 59.454 59.454 59.612 -0.158 RESID 196 (K): H 8.421 8.421 8.167 0.254 RESID 197 (K): N 115.298 115.298 119.001 -3.703 RESID 197 (K): CA 58.085 58.085 59.017 -0.931 RESID 197 (K): H 7.322 7.322 7.834 -0.512 RESID 198 (Q): N 115.826 115.826 117.178 -1.352 RESID 198 (Q): CA 57.281 57.281 57.257 0.024 RESID 198 (Q): H 7.315 7.315 7.696 -0.381 RESID 199 (L): N 117.828 117.828 122.473 -4.645 RESID 199 (L): CA 51.380 51.380 52.113 -0.733 RESID 199 (L): H 8.025 8.025 8.296 -0.271 RESID 200 (P): CA 63.527 63.527 63.722 -0.195 RESID 201 (G): N 108.409 108.409 106.605 1.804 RESID 201 (G): CA 44.297 44.297 44.982 -0.685 RESID 201 (G): H 8.370 8.370 8.008 0.362 RESID 202 (V): N 120.044 120.044 118.852 1.192 RESID 202 (V): CA 61.298 61.298 62.766 -1.468 RESID 202 (V): H 8.050 8.050 8.221 -0.171 RESID 203 (K): N 124.891 124.891 120.781 4.110 RESID 203 (K): CA 55.636 55.636 56.392 -0.755 RESID 203 (K): H 8.350 8.350 8.270 0.080 RESID 204 (S): N 117.895 117.895 118.249 -0.354 RESID 204 (S): CA 57.849 57.849 58.749 -0.900 RESID 204 (S): H 8.375 8.375 8.410 -0.035 RESID 205 (E): N 123.136 123.136 125.134 -1.998 RESID 205 (E): CA 56.237 56.237 55.960 0.277 RESID 205 (E): H 8.516 8.516 8.578 -0.062 RESID 206 (G): N 109.546 109.546 109.848 -0.302 RESID 206 (G): CA 44.867 44.867 44.766 0.101 RESID 206 (G): H 8.378 8.378 7.844 0.534 RESID 207 (K): N 120.795 120.795 122.657 -1.862 RESID 207 (K): CA 55.675 55.675 56.284 -0.609 RESID 207 (K): H 8.120 8.120 8.160 -0.040 RESID 208 (R): N 122.719 122.719 120.385 2.334 RESID 208 (R): CA 55.610 55.610 56.300 -0.690 RESID 208 (R): H 8.403 8.403 8.098 0.305 RESID 209 (K): N 122.771 122.771 122.482 0.289 RESID 209 (K): CA 56.294 56.294 56.351 -0.057 RESID 209 (K): H 8.344 8.344 8.218 0.126 RESID 210 (G): N 110.488 110.488 114.316 -3.828 RESID 210 (G): CA 45.060 45.060 44.983 0.077 RESID 210 (G): H 8.587 8.587 8.651 -0.064 RESID 211 (D): N 120.011 120.011 122.225 -2.214 RESID 211 (D): CA 53.933 53.933 53.294 0.639 RESID 211 (D): H 8.192 8.192 8.167 0.025 RESID 212 (E): N 120.328 120.328 119.701 0.627 RESID 212 (E): CA 56.435 56.435 57.056 -0.621 RESID 212 (E): H 8.386 8.386 8.489 -0.103 RESID 213 (V): N 119.504 119.504 120.890 -1.386 RESID 213 (V): CA 61.539 61.539 61.789 -0.250 RESID 213 (V): H 8.070 8.070 8.174 -0.104 N HA C CA CB H RESID 4 (S): 3.079 ----- ----- 0.424 ----- 0.268 RESID 5 (S): 0.255 ----- ----- -0.451 ----- -0.343 RESID 6 (D): 0.414 ----- ----- -0.231 ----- 0.056 RESID 7 (K): 0.463 ----- ----- -1.237 ----- 0.222 RESID 8 (L): 1.436 ----- ----- 0.622 ----- 0.198 RESID 9 (Y): -5.421 ----- ----- -2.146 ----- -0.754 RESID 10 (R): 0.274 ----- ----- -0.676 ----- -0.553 RESID 11 (V): -1.866 ----- ----- -1.556 ----- 0.095 RESID 12 (E): -4.947 ----- ----- -0.522 ----- 0.020 RESID 13 (Y): -1.896 ----- ----- -0.638 ----- -0.561 RESID 14 (A): -1.781 ----- ----- 0.868 ----- 0.641 RESID 15 (K): -1.795 ----- ----- -0.483 ----- -1.951 RESID 16 (S): 3.791 ----- ----- 0.041 ----- 0.312 RESID 17 (G): 2.296 ----- ----- 0.112 ----- 0.426 RESID 18 (R): -4.712 ----- ----- -0.173 ----- 0.904 RESID 19 (A): 0.947 ----- ----- -0.470 ----- 0.697 RESID 20 (S): -1.064 ----- ----- -0.043 ----- 0.298 RESID 21 (C): 0.533 ----- ----- -1.848 ----- -0.757 RESID 22 (K): -0.820 ----- ----- -1.498 ----- 0.388 RESID 23 (K): 2.190 ----- ----- -0.934 ----- 1.082 RESID 24 (C): 0.090 ----- ----- 0.941 ----- 0.024 RESID 25 (S): 2.141 ----- ----- 0.816 ----- -0.181 RESID 26 (E): -1.880 ----- ----- -1.640 ----- 0.695 RESID 27 (S): 0.537 ----- ----- 0.055 ----- 0.060 RESID 28 (I): 3.060 ----- ----- -0.489 ----- -0.624 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.187 ----- 0.424 RESID 31 (D): 0.001 ----- ----- 1.101 ----- 0.214 RESID 32 (S): 1.071 ----- ----- 0.074 ----- 0.134 RESID 33 (L): -2.445 ----- ----- 0.370 ----- 0.094 RESID 34 (R): 0.118 ----- ----- -0.592 ----- 0.478 RESID 35 (M): -0.747 ----- ----- -1.397 ----- -0.144 RESID 36 (A): 1.362 ----- ----- -0.815 ----- 0.605 RESID 37 (I): -6.447 ----- ----- 0.592 ----- -0.190 RESID 38 (M): -3.822 ----- ----- -4.810 ----- -0.296 RESID 39 (V): 0.667 ----- ----- -1.931 ----- 0.468 RESID 40 (Q): -2.021 ----- ----- -1.279 ----- -0.170 RESID 42 (P): ----- ----- ----- -1.568 ----- ----- RESID 43 (M): -0.446 ----- ----- 0.331 ----- 0.338 RESID 44 (F): 1.030 ----- ----- -0.735 ----- 0.005 RESID 45 (D): -4.222 ----- ----- -2.411 ----- -0.258 RESID 46 (G): 1.140 ----- ----- -0.726 ----- -0.847 RESID 47 (K): -4.778 ----- ----- -1.261 ----- -0.178 RESID 48 (V): -8.683 ----- ----- -1.698 ----- 0.095 RESID 49 (P): ----- ----- ----- 0.268 ----- ----- RESID 50 (H): 1.321 ----- ----- -1.248 ----- 1.103 RESID 51 (W): -2.875 ----- ----- 0.326 ----- 0.580 RESID 52 (Y): -1.469 ----- ----- -1.327 ----- 0.102 RESID 53 (H): -1.935 ----- ----- 1.439 ----- 0.424 RESID 54 (F): -1.290 ----- ----- 0.972 ----- 0.205 RESID 55 (S): -5.978 ----- ----- -0.460 ----- 0.519 RESID 56 (C): -1.835 ----- ----- 0.529 ----- -1.286 RESID 57 (F): -3.897 ----- ----- -0.700 ----- -0.113 RESID 58 (W): 0.872 ----- ----- -1.361 ----- -1.009 RESID 59 (K): -1.606 ----- ----- -1.340 ----- 0.016 RESID 60 (V): -3.452 ----- ----- -0.220 ----- -0.241 RESID 61 (G): -0.871 ----- ----- 0.720 ----- 0.063 RESID 62 (H): -1.792 ----- ----- -0.030 ----- 0.320 RESID 63 (S): 0.015 ----- ----- -0.315 ----- -0.096 RESID 64 (I): 3.932 ----- ----- -0.976 ----- 0.033 RESID 65 (R): -0.983 ----- ----- 0.340 ----- 0.049 RESID 66 (H): -1.044 ----- ----- -0.794 ----- 0.908 RESID 67 (P): ----- ----- ----- -0.082 ----- ----- RESID 68 (D): -5.607 ----- ----- -1.406 ----- 0.178 RESID 69 (V): 1.206 ----- ----- -1.026 ----- -0.047 RESID 70 (E): -2.644 ----- ----- -0.068 ----- 0.015 RESID 71 (V): -1.881 ----- ----- -0.809 ----- -0.100 RESID 72 (D): 2.778 ----- ----- 0.506 ----- 0.062 RESID 73 (G): -0.548 ----- ----- -1.226 ----- -0.087 RESID 74 (F): -0.612 ----- ----- 0.477 ----- -0.059 RESID 75 (S): -3.545 ----- ----- -0.486 ----- -0.158 RESID 76 (E): -1.136 ----- ----- -0.320 ----- -0.128 RESID 77 (L): -1.680 ----- ----- -0.932 ----- -0.228 RESID 78 (R): -0.737 ----- ----- 0.359 ----- 0.194 RESID 79 (W): -0.172 ----- ----- 0.770 ----- 0.048 RESID 80 (D): -0.342 ----- ----- -0.704 ----- 0.295 RESID 81 (D): -0.961 ----- ----- -0.321 ----- -0.488 RESID 82 (Q): 2.144 ----- ----- 0.446 ----- 0.369 RESID 83 (Q): -3.902 ----- ----- -0.550 ----- -0.091 RESID 84 (K): -1.370 ----- ----- -0.719 ----- -0.547 RESID 85 (V): 2.053 ----- ----- -0.606 ----- 0.285 RESID 86 (K): -2.262 ----- ----- 0.067 ----- 0.248 RESID 87 (K): -1.506 ----- ----- -1.149 ----- 0.346 RESID 88 (T): 0.712 ----- ----- 0.550 ----- -0.302 RESID 89 (A): 0.840 ----- ----- -0.105 ----- 0.124 RESID 90 (E): -2.452 ----- ----- -0.203 ----- 0.225 RESID 91 (A): -1.192 ----- ----- 0.046 ----- -0.275 RESID 92 (G): 0.080 ----- ----- 0.556 ----- -0.518 RESID 93 (G): -1.211 ----- ----- -1.243 ----- -0.269 RESID 94 (V): -3.158 ----- ----- -1.139 ----- -0.429 RESID 95 (T): 1.906 ----- ----- -1.076 ----- 0.411 RESID 96 (G): 0.375 ----- ----- 0.073 ----- 0.060 RESID 97 (K): -3.135 ----- ----- 0.652 ----- 0.106 RESID 98 (G): -0.779 ----- ----- 0.227 ----- 0.315 RESID 99 (Q): -1.288 ----- ----- -0.035 ----- -0.086 RESID 100 (D): 0.906 ----- ----- 0.105 ----- 0.316 RESID 101 (G): -1.838 ----- ----- 0.475 ----- -0.025 RESID 102 (I): -3.434 ----- ----- -0.189 ----- -0.315 RESID 103 (G): -2.149 ----- ----- -0.525 ----- 0.007 RESID 104 (S): -0.489 ----- ----- -0.549 ----- 0.229 RESID 105 (K): 1.296 ----- ----- -0.410 ----- 0.121 RESID 106 (A): -1.342 ----- ----- 0.811 ----- -0.055 RESID 107 (E): -5.916 ----- ----- -0.962 ----- -0.648 RESID 108 (K): 0.439 ----- ----- 0.818 ----- 0.732 RESID 109 (T): 3.052 ----- ----- -0.227 ----- 0.487 RESID 110 (L): 0.542 ----- ----- -0.975 ----- 0.607 RESID 111 (G): -1.968 ----- ----- 0.405 ----- -0.199 RESID 112 (D): -3.009 ----- ----- -0.278 ----- 0.402 RESID 113 (F): -2.478 ----- ----- 0.007 ----- -0.418 RESID 114 (A): -0.861 ----- ----- 0.147 ----- -0.399 RESID 115 (A): -4.030 ----- ----- -0.556 ----- 0.077 RESID 116 (E): -6.224 ----- ----- -0.598 ----- 0.351 RESID 117 (Y): -2.834 ----- ----- -0.352 ----- -0.505 RESID 118 (A): -1.754 ----- ----- 0.582 ----- 0.592 RESID 119 (K): -2.281 ----- ----- -0.500 ----- -1.989 RESID 120 (S): 3.884 ----- ----- -0.283 ----- 0.169 RESID 122 (R): -4.590 ----- ----- 0.154 ----- 1.114 RESID 123 (S): 3.781 ----- ----- -0.291 ----- 1.759 RESID 124 (T): 3.661 ----- ----- -0.151 ----- 0.793 RESID 125 (C): -0.064 ----- ----- -1.387 ----- -0.227 RESID 126 (K): 0.788 ----- ----- -1.348 ----- 0.640 RESID 127 (G): 4.153 ----- ----- -0.481 ----- 1.493 RESID 128 (C): 2.057 ----- ----- 0.774 ----- 0.413 RESID 129 (M): -0.149 ----- ----- -0.099 ----- -0.075 RESID 130 (E): -0.916 ----- ----- -1.166 ----- 0.826 RESID 131 (K): -3.280 ----- ----- -0.868 ----- 0.012 RESID 132 (I): -2.447 ----- ----- -0.529 ----- 0.151 RESID 133 (E): 1.740 ----- ----- 1.084 ----- 0.159 RESID 134 (K): -1.227 ----- ----- -0.129 ----- -0.323 RESID 135 (G): -1.336 ----- ----- -0.016 ----- 0.009 RESID 136 (Q): -2.683 ----- ----- -1.710 ----- -0.193 RESID 137 (V): -0.449 ----- ----- 0.488 ----- 0.124 RESID 138 (R): -3.109 ----- ----- -0.985 ----- 0.374 RESID 139 (L): -0.144 ----- ----- -0.713 ----- 0.184 RESID 140 (S): 3.075 ----- ----- -2.733 ----- 0.546 RESID 141 (K): -5.670 ----- ----- 0.379 ----- -0.260 RESID 142 (K): 0.127 ----- ----- -3.126 ----- -0.127 RESID 143 (M): -3.409 ----- ----- 0.079 ----- 0.033 RESID 144 (V): 1.326 ----- ----- 1.619 ----- -0.258 RESID 145 (D): 2.104 ----- ----- -1.005 ----- 1.232 RESID 146 (P): ----- -0.180 ----- -0.349 ----- ----- RESID 147 (E): -0.780 ----- ----- -0.713 ----- -0.032 RESID 148 (K): -1.689 ----- ----- -0.098 ----- 0.404 RESID 149 (P): ----- -0.104 ----- 0.153 ----- ----- RESID 150 (Q): 3.266 ----- ----- -0.522 ----- 0.988 RESID 151 (L): -0.588 ----- ----- -1.554 ----- -0.177 RESID 152 (G): -0.842 ----- ----- -0.371 ----- 0.024 RESID 153 (M): -1.379 ----- ----- -0.553 ----- -0.036 RESID 154 (I): -3.985 ----- ----- -0.435 ----- -0.750 RESID 155 (D): -9.706 ----- ----- 1.341 ----- -0.616 RESID 156 (R): -0.652 ----- ----- -0.331 ----- -0.332 RESID 157 (W): -3.514 ----- ----- 0.329 ----- 0.292 RESID 158 (Y): 0.051 ----- ----- -1.465 ----- 0.663 RESID 159 (H): -0.803 ----- ----- 1.875 ----- 1.267 RESID 160 (P): ----- -0.102 ----- 1.408 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.622 ----- 0.593 RESID 162 (C): 0.571 ----- ----- -0.135 ----- -1.033 RESID 163 (F): 2.824 ----- ----- -0.925 ----- 0.021 RESID 164 (V): -3.737 ----- ----- 0.064 ----- -0.132 RESID 165 (K): -1.245 ----- ----- -0.584 ----- -0.454 RESID 166 (N): -0.087 ----- ----- -0.042 ----- -0.247 RESID 167 (R): -0.949 ----- ----- 0.344 ----- -0.394 RESID 168 (E): -1.027 ----- ----- -0.406 ----- -0.138 RESID 169 (E): 2.838 ----- ----- 0.418 ----- 0.055 RESID 170 (L): -0.570 ----- ----- 0.124 ----- 0.086 RESID 171 (G): 1.112 ----- ----- -0.276 ----- 0.140 RESID 172 (F): 2.340 ----- ----- 1.525 ----- -0.113 RESID 173 (R): 1.516 ----- ----- -0.853 ----- -1.674 RESID 174 (P): ----- -0.342 ----- -0.091 ----- ----- RESID 175 (E): -4.498 ----- ----- -0.054 ----- 0.357 RESID 176 (Y): 3.212 ----- ----- -5.729 ----- 0.454 RESID 177 (S): -4.335 ----- ----- -0.631 ----- -1.496 RESID 178 (A): -2.442 ----- ----- -1.403 ----- -0.100 RESID 179 (S): -4.713 ----- ----- -0.873 ----- -0.768 RESID 180 (Q): -1.012 ----- ----- 0.320 ----- 0.296 RESID 181 (L): -1.945 ----- ----- -0.122 ----- 0.169 RESID 182 (K): 3.277 ----- ----- 0.577 ----- 0.359 RESID 183 (G): -1.029 ----- ----- -0.501 ----- 0.214 RESID 184 (F): -0.466 ----- ----- -0.376 ----- -0.022 RESID 185 (S): -6.900 ----- ----- -0.837 ----- -0.448 RESID 186 (L): -1.146 ----- ----- 0.254 ----- 0.013 RESID 187 (L): -1.283 ----- ----- 0.369 ----- -0.148 RESID 188 (A): -1.806 ----- ----- -0.394 ----- 0.354 RESID 189 (T): 1.142 ----- ----- -0.267 ----- 0.314 RESID 190 (E): -1.774 ----- ----- -0.352 ----- 0.852 RESID 191 (D): -0.688 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.816 ----- ----- 0.374 ----- 0.345 RESID 193 (E): -3.888 ----- ----- -0.867 ----- 0.073 RESID 194 (A): -0.700 ----- ----- -0.317 ----- -0.074 RESID 195 (L): -0.848 ----- ----- -0.593 ----- 0.356 RESID 196 (K): -0.348 ----- ----- -0.158 ----- 0.254 RESID 197 (K): -3.703 ----- ----- -0.931 ----- -0.512 RESID 198 (Q): -1.352 ----- ----- 0.024 ----- -0.381 RESID 199 (L): -4.645 ----- ----- -0.733 ----- -0.271 RESID 200 (P): ----- ----- ----- -0.195 ----- ----- RESID 201 (G): 1.804 ----- ----- -0.685 ----- 0.362 RESID 202 (V): 1.192 ----- ----- -1.468 ----- -0.171 RESID 203 (K): 4.110 ----- ----- -0.755 ----- 0.080 RESID 204 (S): -0.354 ----- ----- -0.900 ----- -0.035 RESID 205 (E): -1.998 ----- ----- 0.277 ----- -0.062 RESID 206 (G): -0.302 ----- ----- 0.101 ----- 0.534 RESID 207 (K): -1.862 ----- ----- -0.609 ----- -0.040 RESID 208 (R): 2.334 ----- ----- -0.690 ----- 0.305 RESID 209 (K): 0.289 ----- ----- -0.057 ----- 0.126 RESID 210 (G): -3.828 ----- ----- 0.077 ----- -0.064 RESID 211 (D): -2.214 ----- ----- 0.639 ----- 0.025 RESID 212 (E): 0.627 ----- ----- -0.621 ----- -0.103 RESID 213 (V): -1.386 ----- ----- -0.250 ----- -0.104 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 199 Average Difference: 0.937 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 4 Average Difference: 0.182 +/- 0.112 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 209 Average Difference: 0.378 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 199 Average Difference: -0.046 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.480 -0.431 RESID 4 (S): N 117.200 117.200 120.248 -3.048 RESID 4 (S): CA 58.033 58.033 58.044 -0.010 RESID 4 (S): H 8.517 8.517 8.698 -0.181 RESID 5 (S): N 117.200 117.200 117.246 -0.046 RESID 5 (S): CA 57.862 57.862 58.264 -0.402 RESID 5 (S): H 8.360 8.360 8.573 -0.213 RESID 6 (D): N 122.367 122.367 119.818 2.549 RESID 6 (D): CA 53.834 53.834 54.629 -0.795 RESID 6 (D): H 8.319 8.319 8.387 -0.068 RESID 7 (K): N 120.499 120.499 118.936 1.563 RESID 7 (K): CA 55.812 55.812 56.389 -0.577 RESID 7 (K): H 8.147 8.147 7.763 0.384 RESID 8 (L): N 123.053 123.053 121.004 2.049 RESID 8 (L): CA 55.461 55.461 54.543 0.918 RESID 8 (L): H 8.763 8.763 8.575 0.188 RESID 9 (Y): N 110.539 110.539 116.568 -6.029 RESID 9 (Y): CA 53.925 53.925 56.415 -2.490 RESID 9 (Y): H 6.704 6.704 7.436 -0.732 RESID 10 (R): N 120.781 120.781 120.505 0.276 RESID 10 (R): CA 54.084 54.084 54.762 -0.678 RESID 10 (R): H 8.290 8.290 8.820 -0.530 RESID 11 (V): N 122.794 122.794 124.651 -1.857 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.217 -4.950 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.370 0.025 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.357 -0.559 RESID 14 (A): N 125.582 125.582 127.358 -1.776 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.670 -0.484 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 108.999 3.795 RESID 16 (S): CA 56.576 56.576 56.535 0.041 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.682 2.296 RESID 17 (G): CA 45.130 45.130 45.019 0.112 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.566 0.907 RESID 19 (A): N 123.894 123.894 122.938 0.956 RESID 19 (A): CA 51.704 51.704 52.219 -0.515 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.969 -1.277 RESID 20 (S): CA 56.681 56.681 56.599 0.082 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.206 0.067 RESID 21 (C): CA 57.694 57.694 59.471 -1.777 RESID 21 (C): H 8.043 8.043 8.724 -0.681 RESID 22 (K): N 128.187 128.187 129.224 -1.037 RESID 22 (K): CA 55.880 55.880 57.597 -1.717 RESID 22 (K): H 8.556 8.556 8.153 0.403 RESID 23 (K): N 121.212 121.212 119.132 2.080 RESID 23 (K): CA 57.076 57.076 58.062 -0.986 RESID 23 (K): H 8.954 8.954 7.880 1.074 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.848 0.940 RESID 24 (C): H 8.159 8.159 8.142 0.017 RESID 25 (S): N 116.069 116.069 113.942 2.127 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.477 -1.877 RESID 26 (E): CA 55.136 55.136 56.773 -1.637 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.788 0.532 RESID 27 (S): CA 58.834 58.834 58.783 0.051 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.543 3.052 RESID 28 (I): CA 58.173 58.173 58.664 -0.491 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.393 1.670 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.022 -0.002 RESID 31 (D): CA 57.374 57.374 56.276 1.098 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.674 1.072 RESID 32 (S): CA 58.427 58.427 58.351 0.076 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.533 -2.436 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.463 0.125 RESID 34 (R): CA 53.495 53.495 54.081 -0.586 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.339 -0.732 RESID 35 (M): CA 53.003 53.003 54.380 -1.377 RESID 35 (M): H 8.521 8.521 8.649 -0.128 RESID 36 (A): N 123.494 123.494 122.060 1.434 RESID 36 (A): CA 49.299 49.299 50.075 -0.776 RESID 36 (A): H 9.440 9.440 8.812 0.628 RESID 37 (I): N 116.136 116.136 122.380 -6.244 RESID 37 (I): CA 59.805 59.805 59.632 0.173 RESID 37 (I): H 7.849 7.849 8.058 -0.209 RESID 38 (M): N 125.094 125.094 129.330 -4.236 RESID 38 (M): CA 52.292 52.292 56.689 -4.397 RESID 38 (M): H 8.242 8.242 8.353 -0.111 RESID 39 (V): N 121.400 121.400 117.791 3.609 RESID 39 (V): CA 59.383 59.383 59.896 -0.513 RESID 39 (V): H 8.523 8.523 8.125 0.398 RESID 40 (Q): N 123.935 123.935 124.547 -0.612 RESID 40 (Q): CA 55.578 55.578 55.848 -0.270 RESID 40 (Q): H 8.402 8.402 8.568 -0.166 RESID 42 (P): CA 62.881 62.881 64.151 -1.270 RESID 43 (M): N 116.094 116.094 117.770 -1.676 RESID 43 (M): CA 55.596 55.596 56.110 -0.514 RESID 43 (M): H 8.014 8.014 7.890 0.124 RESID 44 (F): N 115.285 115.285 113.352 1.933 RESID 44 (F): CA 54.826 54.826 55.879 -1.052 RESID 44 (F): H 7.038 7.038 7.032 0.006 RESID 45 (D): N 118.794 118.794 122.382 -3.588 RESID 45 (D): CA 53.162 53.162 55.035 -1.873 RESID 45 (D): H 8.373 8.373 8.636 -0.263 RESID 46 (G): N 110.990 110.990 111.207 -0.217 RESID 46 (G): CA 44.234 44.234 44.687 -0.453 RESID 46 (G): H 7.382 7.382 7.968 -0.586 RESID 47 (K): N 116.894 116.894 121.877 -4.983 RESID 47 (K): CA 54.030 54.030 54.518 -0.488 RESID 47 (K): H 8.049 8.049 8.292 -0.243 RESID 48 (V): N 116.436 116.436 124.808 -8.372 RESID 48 (V): CA 56.703 56.703 59.023 -2.320 RESID 48 (V): H 8.920 8.920 8.720 0.200 RESID 49 (P): CA 61.596 61.596 61.400 0.196 RESID 50 (H): N 124.294 124.294 123.102 1.192 RESID 50 (H): CA 53.907 53.907 55.071 -1.164 RESID 50 (H): H 8.678 8.678 7.591 1.087 RESID 51 (W): N 121.479 121.479 124.411 -2.932 RESID 51 (W): CA 57.129 57.129 56.812 0.318 RESID 51 (W): H 8.756 8.756 8.167 0.589 RESID 52 (Y): N 114.163 114.163 115.641 -1.478 RESID 52 (Y): CA 56.066 56.066 57.395 -1.329 RESID 52 (Y): H 9.313 9.313 9.196 0.117 RESID 53 (H): N 118.763 118.763 120.695 -1.932 RESID 53 (H): CA 59.604 59.604 58.169 1.435 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.338 -1.300 RESID 54 (F): CA 63.458 63.458 62.484 0.974 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.962 -5.984 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.588 -1.849 RESID 56 (C): CA 62.790 62.790 62.278 0.512 RESID 56 (C): H 7.016 7.016 8.312 -1.296 RESID 57 (F): N 117.761 117.761 121.721 -3.960 RESID 57 (F): CA 60.929 60.929 61.708 -0.778 RESID 57 (F): H 8.017 8.017 8.193 -0.176 RESID 58 (W): N 114.702 114.702 114.578 0.124 RESID 58 (W): CA 56.453 56.453 58.183 -1.730 RESID 58 (W): H 6.496 6.496 7.549 -1.053 RESID 59 (K): N 117.393 117.393 118.651 -1.258 RESID 59 (K): CA 56.514 56.514 57.690 -1.176 RESID 59 (K): H 7.539 7.539 7.557 -0.018 RESID 60 (V): N 114.682 114.682 118.032 -3.350 RESID 60 (V): CA 62.105 62.105 62.880 -0.775 RESID 60 (V): H 7.072 7.072 7.351 -0.279 RESID 61 (G): N 105.827 105.827 106.445 -0.618 RESID 61 (G): CA 45.394 45.394 44.657 0.737 RESID 61 (G): H 7.428 7.428 7.380 0.048 RESID 62 (H): N 119.294 119.294 120.922 -1.628 RESID 62 (H): CA 55.540 55.540 56.131 -0.591 RESID 62 (H): H 7.560 7.560 7.378 0.182 RESID 63 (S): N 116.800 116.800 117.067 -0.267 RESID 63 (S): CA 57.052 57.052 57.631 -0.579 RESID 63 (S): H 8.374 8.374 8.432 -0.058 RESID 64 (I): N 125.724 125.724 121.855 3.869 RESID 64 (I): CA 60.192 60.192 61.151 -0.959 RESID 64 (I): H 8.765 8.765 8.727 0.038 RESID 65 (R): N 126.352 126.352 128.119 -1.767 RESID 65 (R): CA 56.787 56.787 57.024 -0.237 RESID 65 (R): H 8.989 8.989 8.874 0.115 RESID 66 (H): N 115.852 115.852 117.178 -1.326 RESID 66 (H): CA 51.801 51.801 52.533 -0.732 RESID 66 (H): H 8.828 8.828 7.909 0.919 RESID 67 (P): CA 65.218 65.218 65.299 -0.081 RESID 68 (D): N 110.757 110.757 116.359 -5.602 RESID 68 (D): CA 54.924 54.924 56.330 -1.406 RESID 68 (D): H 8.534 8.534 8.357 0.177 RESID 69 (V): N 114.622 114.622 113.341 1.281 RESID 69 (V): CA 62.228 62.228 63.571 -1.343 RESID 69 (V): H 7.165 7.165 7.196 -0.031 RESID 70 (E): N 115.759 115.759 119.410 -3.651 RESID 70 (E): CA 57.436 57.436 57.754 -0.318 RESID 70 (E): H 7.841 7.841 7.914 -0.073 RESID 71 (V): N 117.015 117.015 118.879 -1.864 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.647 2.785 RESID 72 (D): CA 55.707 55.707 55.191 0.516 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.490 -0.544 RESID 73 (G): CA 44.920 44.920 46.142 -1.222 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.141 -0.608 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.696 -3.542 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.131 -1.131 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.921 -1.686 RESID 77 (L): CA 53.829 53.829 54.764 -0.935 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.738 -0.732 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.416 0.202 RESID 79 (W): N 124.564 124.564 124.716 -0.152 RESID 79 (W): CA 61.693 61.693 60.922 0.771 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.833 -0.348 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.643 -3.900 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.030 -1.508 RESID 87 (K): CA 58.507 58.507 59.658 -1.151 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.835 0.182 RESID 88 (T): CA 66.081 66.081 65.854 0.227 RESID 88 (T): H 7.837 7.837 8.096 -0.259 RESID 89 (A): N 123.210 123.210 121.398 1.812 RESID 89 (A): CA 54.197 54.197 54.252 -0.055 RESID 89 (A): H 7.830 7.830 7.588 0.242 RESID 90 (E): N 116.765 116.765 118.638 -1.873 RESID 90 (E): CA 57.866 57.866 58.086 -0.220 RESID 90 (E): H 7.712 7.712 7.458 0.254 RESID 91 (A): N 120.568 120.568 122.463 -1.895 RESID 91 (A): CA 52.512 52.512 52.994 -0.482 RESID 91 (A): H 7.473 7.473 7.688 -0.215 RESID 92 (G): N 106.372 106.372 108.716 -2.344 RESID 92 (G): CA 45.200 45.200 44.553 0.647 RESID 92 (G): H 7.896 7.896 7.995 -0.099 RESID 93 (G): N 106.355 106.355 109.037 -2.682 RESID 93 (G): CA 44.404 44.404 44.429 -0.025 RESID 93 (G): H 7.772 7.772 8.252 -0.480 RESID 94 (V): N 118.147 118.147 116.447 1.700 RESID 94 (V): CA 61.921 61.921 61.208 0.713 RESID 94 (V): H 7.838 7.838 8.156 -0.318 RESID 95 (T): N 116.905 116.905 120.166 -3.261 RESID 95 (T): CA 61.544 61.544 62.529 -0.985 RESID 95 (T): H 8.147 8.147 8.094 0.053 RESID 96 (G): N 110.815 110.815 113.236 -2.421 RESID 96 (G): CA 44.858 44.858 44.394 0.464 RESID 96 (G): H 8.318 8.318 8.157 0.161 RESID 97 (K): N 120.781 120.781 123.968 -3.187 RESID 97 (K): CA 55.966 55.966 55.899 0.067 RESID 97 (K): H 8.245 8.245 8.447 -0.202 RESID 98 (G): N 109.911 109.911 112.465 -2.554 RESID 98 (G): CA 45.016 45.016 44.990 0.026 RESID 98 (G): H 8.485 8.485 8.273 0.212 RESID 99 (Q): N 119.745 119.745 119.696 0.049 RESID 99 (Q): CA 55.478 55.478 55.445 0.033 RESID 99 (Q): H 8.291 8.291 8.237 0.054 RESID 100 (D): N 120.767 120.767 121.104 -0.337 RESID 100 (D): CA 54.258 54.258 54.391 -0.133 RESID 100 (D): H 8.372 8.372 8.633 -0.261 RESID 101 (G): N 108.642 108.642 110.242 -1.600 RESID 101 (G): CA 45.087 45.087 45.060 0.027 RESID 101 (G): H 8.273 8.273 7.977 0.296 RESID 102 (I): N 119.653 119.653 119.792 -0.139 RESID 102 (I): CA 61.114 61.114 61.110 0.004 RESID 102 (I): H 7.990 7.990 7.789 0.201 RESID 103 (G): N 112.288 112.288 108.382 3.906 RESID 103 (G): CA 44.990 44.990 45.198 -0.208 RESID 103 (G): H 8.517 8.517 8.926 -0.409 RESID 104 (S): N 115.552 115.552 116.719 -1.167 RESID 104 (S): CA 58.120 58.120 58.435 -0.315 RESID 104 (S): H 8.163 8.163 7.908 0.255 RESID 105 (K): N 122.601 122.601 124.175 -1.574 RESID 105 (K): CA 56.058 56.058 55.956 0.102 RESID 105 (K): H 8.337 8.337 8.554 -0.217 RESID 106 (A): N 124.219 124.219 127.020 -2.801 RESID 106 (A): CA 52.213 52.213 52.054 0.159 RESID 106 (A): H 8.153 8.153 8.422 -0.269 RESID 107 (E): N 119.472 119.472 120.810 -1.338 RESID 107 (E): CA 55.794 55.794 56.310 -0.516 RESID 107 (E): H 8.239 8.239 8.384 -0.145 RESID 108 (K): N 123.677 123.677 123.027 0.650 RESID 108 (K): CA 56.383 56.383 56.170 0.213 RESID 108 (K): H 8.605 8.605 8.349 0.256 RESID 109 (T): N 115.958 115.958 116.018 -0.060 RESID 109 (T): CA 62.041 62.041 61.697 0.344 RESID 109 (T): H 8.021 8.021 8.310 -0.289 RESID 110 (L): N 127.056 127.056 128.116 -1.060 RESID 110 (L): CA 54.258 54.258 54.864 -0.606 RESID 110 (L): H 8.920 8.920 8.341 0.579 RESID 111 (G): N 106.863 106.863 108.777 -1.914 RESID 111 (G): CA 45.622 45.622 45.337 0.285 RESID 111 (G): H 8.418 8.418 8.533 -0.115 RESID 112 (D): N 115.365 115.365 118.467 -3.102 RESID 112 (D): CA 53.565 53.565 53.724 -0.159 RESID 112 (D): H 8.680 8.680 8.135 0.545 RESID 113 (F): N 115.749 115.749 117.898 -2.149 RESID 113 (F): CA 56.112 56.112 56.167 -0.055 RESID 113 (F): H 7.232 7.232 7.530 -0.298 RESID 114 (A): N 123.603 123.603 124.519 -0.916 RESID 114 (A): CA 50.537 50.537 50.400 0.137 RESID 114 (A): H 8.392 8.392 8.818 -0.426 RESID 115 (A): N 118.473 118.473 122.519 -4.046 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.075 -6.228 RESID 116 (E): CA 54.311 54.311 54.911 -0.600 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.122 -2.823 RESID 117 (Y): CA 57.752 57.752 58.100 -0.348 RESID 117 (Y): H 7.921 7.921 8.425 -0.504 RESID 118 (A): N 124.586 124.586 126.338 -1.752 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.621 -0.501 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.468 3.882 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.586 -4.592 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.736 3.658 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.581 -0.079 RESID 125 (C): CA 57.197 57.197 58.597 -1.401 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.621 0.773 RESID 126 (K): CA 55.136 55.136 56.485 -1.349 RESID 126 (K): H 8.638 8.638 8.011 0.627 RESID 127 (G): N 111.594 111.594 107.452 4.142 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.669 1.485 RESID 128 (C): N 119.591 119.591 117.541 2.050 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.439 -0.143 RESID 129 (M): CA 56.505 56.505 56.610 -0.105 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.705 -1.171 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.743 -3.271 RESID 131 (K): CA 56.014 56.014 56.883 -0.869 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.660 -2.419 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.875 -2.676 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.086 -0.450 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.594 -3.124 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.765 -0.150 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.575 3.191 RESID 140 (S): CA 54.504 54.504 57.189 -2.685 RESID 140 (S): H 9.278 9.278 8.741 0.537 RESID 141 (K): N 118.714 118.714 124.726 -6.012 RESID 141 (K): CA 54.680 54.680 54.546 0.134 RESID 141 (K): H 7.840 7.840 8.133 -0.293 RESID 142 (K): N 126.494 126.494 126.046 0.448 RESID 142 (K): CA 54.522 54.522 57.556 -3.034 RESID 142 (K): H 8.063 8.063 8.249 -0.186 RESID 143 (M): N 119.894 119.894 123.405 -3.511 RESID 143 (M): CA 54.675 54.675 54.504 0.171 RESID 143 (M): H 8.804 8.804 8.598 0.206 RESID 144 (V): N 122.028 122.028 122.285 -0.257 RESID 144 (V): CA 61.645 61.645 61.385 0.260 RESID 144 (V): H 8.193 8.193 8.539 -0.346 RESID 145 (D): N 131.694 131.694 127.640 4.054 RESID 145 (D): CA 50.326 50.326 50.994 -0.668 RESID 145 (D): H 9.811 9.811 8.575 1.236 RESID 146 (P): HA 4.108 4.108 4.304 -0.196 RESID 146 (P): CA 64.107 64.107 64.233 -0.126 RESID 147 (E): N 115.294 115.294 117.190 -1.896 RESID 147 (E): CA 56.541 56.541 57.429 -0.888 RESID 147 (E): H 8.320 8.320 8.762 -0.442 RESID 148 (K): N 117.929 117.929 118.827 -0.898 RESID 148 (K): CA 53.097 53.097 53.609 -0.512 RESID 148 (K): H 7.660 7.660 7.310 0.350 RESID 149 (P): HA 4.233 4.233 4.315 -0.082 RESID 149 (P): CA 64.886 64.886 64.492 0.394 RESID 150 (Q): N 119.531 119.531 114.416 5.115 RESID 150 (Q): CA 56.883 56.883 57.533 -0.650 RESID 150 (Q): H 9.378 9.378 8.227 1.151 RESID 151 (L): N 117.441 117.441 120.283 -2.842 RESID 151 (L): CA 54.333 54.333 54.873 -0.540 RESID 151 (L): H 7.142 7.142 7.530 -0.388 RESID 152 (G): N 103.991 103.991 106.392 -2.401 RESID 152 (G): CA 44.272 44.272 44.750 -0.478 RESID 152 (G): H 7.441 7.441 7.487 -0.046 RESID 153 (M): N 120.094 120.094 121.307 -1.213 RESID 153 (M): CA 55.456 55.456 55.990 -0.534 RESID 153 (M): H 8.224 8.224 8.230 -0.006 RESID 154 (I): N 121.419 121.419 125.965 -4.546 RESID 154 (I): CA 58.867 58.867 59.243 -0.376 RESID 154 (I): H 8.168 8.168 8.867 -0.699 RESID 155 (D): N 118.739 118.739 128.317 -9.578 RESID 155 (D): CA 55.803 55.803 54.532 1.271 RESID 155 (D): H 7.966 7.966 8.595 -0.629 RESID 156 (R): N 123.603 123.603 124.306 -0.703 RESID 156 (R): CA 54.689 54.689 55.032 -0.344 RESID 156 (R): H 7.803 7.803 8.160 -0.357 RESID 157 (W): N 122.394 122.394 125.915 -3.521 RESID 157 (W): CA 56.769 56.769 56.440 0.329 RESID 157 (W): H 8.527 8.527 8.248 0.279 RESID 158 (Y): N 114.400 114.400 114.333 0.067 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.405 -0.802 RESID 159 (H): CA 57.330 57.330 55.450 1.880 RESID 159 (H): H 9.511 9.511 8.250 1.261 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.633 0.574 RESID 162 (C): CA 62.166 62.166 62.299 -0.133 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.010 2.825 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.599 -3.741 RESID 164 (V): CA 66.673 66.673 66.599 0.074 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.700 -1.227 RESID 165 (K): CA 58.727 58.727 59.307 -0.580 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.739 -0.090 RESID 166 (N): CA 52.635 52.635 52.675 -0.040 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.078 -0.933 RESID 167 (R): CA 60.481 60.481 60.115 0.366 RESID 167 (R): H 7.119 7.119 7.503 -0.384 RESID 168 (E): N 118.509 118.509 119.520 -1.011 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.551 -0.127 RESID 169 (E): N 122.739 122.739 120.635 2.104 RESID 169 (E): CA 58.892 58.892 58.619 0.273 RESID 169 (E): H 8.395 8.395 8.470 -0.075 RESID 170 (L): N 115.955 115.955 117.069 -1.114 RESID 170 (L): CA 54.925 54.925 55.030 -0.105 RESID 170 (L): H 7.761 7.761 7.900 -0.139 RESID 171 (G): N 106.618 106.618 106.966 -0.348 RESID 171 (G): CA 45.188 45.188 45.770 -0.582 RESID 171 (G): H 7.734 7.734 7.808 -0.074 RESID 172 (F): N 123.738 123.738 121.301 2.437 RESID 172 (F): CA 57.734 57.734 56.045 1.689 RESID 172 (F): H 8.125 8.125 8.166 -0.041 RESID 173 (R): N 126.794 126.794 125.247 1.547 RESID 173 (R): CA 55.154 55.154 56.000 -0.846 RESID 173 (R): H 5.925 5.925 7.587 -1.662 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.254 -0.091 RESID 175 (E): N 112.619 112.619 117.032 -4.413 RESID 175 (E): CA 56.944 56.944 56.912 0.032 RESID 175 (E): H 8.966 8.966 8.468 0.498 RESID 176 (Y): N 122.386 122.386 119.450 2.936 RESID 176 (Y): CA 52.993 52.993 58.803 -5.810 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.577 -4.325 RESID 177 (S): CA 55.415 55.415 56.056 -0.641 RESID 177 (S): H 8.126 8.126 9.629 -1.503 RESID 178 (A): N 121.897 121.897 124.341 -2.444 RESID 178 (A): CA 53.959 53.959 55.353 -1.394 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.074 -4.711 RESID 179 (S): CA 58.892 58.892 59.767 -0.875 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.257 -0.917 RESID 180 (Q): CA 55.953 55.953 55.763 0.190 RESID 180 (Q): H 7.598 7.598 7.273 0.325 RESID 181 (L): N 119.508 119.508 121.469 -1.961 RESID 181 (L): CA 55.136 55.136 55.254 -0.118 RESID 181 (L): H 7.652 7.652 7.492 0.160 RESID 182 (K): N 128.519 128.519 124.010 4.509 RESID 182 (K): CA 58.640 58.640 57.625 1.015 RESID 182 (K): H 9.088 9.088 8.712 0.376 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.298 -0.471 RESID 184 (F): CA 61.614 61.614 61.998 -0.384 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.554 -6.901 RESID 185 (S): CA 60.578 60.578 61.413 -0.835 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.434 0.264 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.088 -1.289 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.056 -1.804 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.395 0.358 RESID 189 (T): N 118.939 118.939 117.783 1.156 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.252 -1.767 RESID 190 (E): CA 59.648 59.648 59.994 -0.346 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.287 -0.706 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.688 -3.888 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.842 -0.587 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.274 -0.355 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.164 0.257 RESID 197 (K): N 115.298 115.298 119.007 -3.709 RESID 197 (K): CA 58.085 58.085 59.017 -0.932 RESID 197 (K): H 7.322 7.322 7.834 -0.512 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.249 0.032 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.452 -4.624 RESID 199 (L): CA 51.380 51.380 52.099 -0.719 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 64.782 -1.255 RESID 201 (G): N 108.409 108.409 107.028 1.381 RESID 201 (G): CA 44.297 44.297 45.626 -1.329 RESID 201 (G): H 8.370 8.370 8.549 -0.179 RESID 202 (V): N 120.044 120.044 125.199 -5.155 RESID 202 (V): CA 61.298 61.298 63.885 -2.587 RESID 202 (V): H 8.050 8.050 7.998 0.052 RESID 203 (K): N 124.891 124.891 127.598 -2.707 RESID 203 (K): CA 55.636 55.636 55.124 0.512 RESID 203 (K): H 8.350 8.350 8.064 0.286 RESID 204 (S): N 117.895 117.895 119.368 -1.473 RESID 204 (S): CA 57.849 57.849 59.723 -1.874 RESID 204 (S): H 8.375 8.375 8.444 -0.069 RESID 205 (E): N 123.136 123.136 120.466 2.670 RESID 205 (E): CA 56.237 56.237 55.648 0.589 RESID 205 (E): H 8.516 8.516 7.907 0.609 RESID 206 (G): N 109.546 109.546 109.711 -0.165 RESID 206 (G): CA 44.867 44.867 45.001 -0.134 RESID 206 (G): H 8.378 8.378 8.582 -0.204 RESID 207 (K): N 120.795 120.795 122.314 -1.519 RESID 207 (K): CA 55.675 55.675 55.307 0.368 RESID 207 (K): H 8.120 8.120 8.172 -0.052 RESID 208 (R): N 122.719 122.719 121.503 1.216 RESID 208 (R): CA 55.610 55.610 56.322 -0.712 RESID 208 (R): H 8.403 8.403 8.535 -0.132 RESID 209 (K): N 122.771 122.771 122.990 -0.219 RESID 209 (K): CA 56.294 56.294 56.660 -0.367 RESID 209 (K): H 8.344 8.344 8.405 -0.061 RESID 210 (G): N 110.488 110.488 107.966 2.522 RESID 210 (G): CA 45.060 45.060 45.096 -0.036 RESID 210 (G): H 8.587 8.587 8.261 0.326 RESID 211 (D): N 120.011 120.011 119.637 0.374 RESID 211 (D): CA 53.933 53.933 54.405 -0.472 RESID 211 (D): H 8.192 8.192 8.315 -0.123 RESID 212 (E): N 120.328 120.328 119.631 0.697 RESID 212 (E): CA 56.435 56.435 55.965 0.470 RESID 212 (E): H 8.386 8.386 8.163 0.223 RESID 213 (V): N 119.504 119.504 124.645 -5.141 RESID 213 (V): CA 61.539 61.539 62.753 -1.214 RESID 213 (V): H 8.070 8.070 8.533 -0.463 N HA C CA CB H RESID 4 (S): -3.048 ----- ----- -0.010 ----- -0.181 RESID 5 (S): -0.046 ----- ----- -0.402 ----- -0.213 RESID 6 (D): 2.549 ----- ----- -0.795 ----- -0.068 RESID 7 (K): 1.563 ----- ----- -0.577 ----- 0.384 RESID 8 (L): 2.049 ----- ----- 0.918 ----- 0.188 RESID 9 (Y): -6.029 ----- ----- -2.490 ----- -0.732 RESID 10 (R): 0.276 ----- ----- -0.678 ----- -0.530 RESID 11 (V): -1.857 ----- ----- -1.551 ----- 0.104 RESID 12 (E): -4.950 ----- ----- -0.520 ----- 0.025 RESID 13 (Y): -1.898 ----- ----- -0.638 ----- -0.559 RESID 14 (A): -1.776 ----- ----- 0.870 ----- 0.643 RESID 15 (K): -1.794 ----- ----- -0.484 ----- -1.950 RESID 16 (S): 3.795 ----- ----- 0.041 ----- 0.312 RESID 17 (G): 2.296 ----- ----- 0.112 ----- 0.426 RESID 18 (R): -4.664 ----- ----- -0.099 ----- 0.907 RESID 19 (A): 0.956 ----- ----- -0.515 ----- 0.705 RESID 20 (S): -1.277 ----- ----- 0.082 ----- 0.289 RESID 21 (C): 0.067 ----- ----- -1.777 ----- -0.681 RESID 22 (K): -1.037 ----- ----- -1.717 ----- 0.403 RESID 23 (K): 2.080 ----- ----- -0.986 ----- 1.074 RESID 24 (C): 0.099 ----- ----- 0.940 ----- 0.017 RESID 25 (S): 2.127 ----- ----- 0.819 ----- -0.184 RESID 26 (E): -1.877 ----- ----- -1.637 ----- 0.691 RESID 27 (S): 0.532 ----- ----- 0.051 ----- 0.059 RESID 28 (I): 3.052 ----- ----- -0.491 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.670 ----- ----- -0.186 ----- 0.424 RESID 31 (D): -0.002 ----- ----- 1.098 ----- 0.215 RESID 32 (S): 1.072 ----- ----- 0.076 ----- 0.136 RESID 33 (L): -2.436 ----- ----- 0.373 ----- 0.096 RESID 34 (R): 0.125 ----- ----- -0.586 ----- 0.481 RESID 35 (M): -0.732 ----- ----- -1.377 ----- -0.128 RESID 36 (A): 1.434 ----- ----- -0.776 ----- 0.628 RESID 37 (I): -6.244 ----- ----- 0.173 ----- -0.209 RESID 38 (M): -4.236 ----- ----- -4.397 ----- -0.111 RESID 39 (V): 3.609 ----- ----- -0.513 ----- 0.398 RESID 40 (Q): -0.612 ----- ----- -0.270 ----- -0.166 RESID 42 (P): ----- ----- ----- -1.270 ----- ----- RESID 43 (M): -1.676 ----- ----- -0.514 ----- 0.124 RESID 44 (F): 1.933 ----- ----- -1.052 ----- 0.006 RESID 45 (D): -3.588 ----- ----- -1.873 ----- -0.263 RESID 46 (G): -0.217 ----- ----- -0.453 ----- -0.586 RESID 47 (K): -4.983 ----- ----- -0.488 ----- -0.243 RESID 48 (V): -8.372 ----- ----- -2.320 ----- 0.200 RESID 49 (P): ----- ----- ----- 0.196 ----- ----- RESID 50 (H): 1.192 ----- ----- -1.164 ----- 1.087 RESID 51 (W): -2.932 ----- ----- 0.318 ----- 0.589 RESID 52 (Y): -1.478 ----- ----- -1.329 ----- 0.117 RESID 53 (H): -1.932 ----- ----- 1.435 ----- 0.417 RESID 54 (F): -1.300 ----- ----- 0.974 ----- 0.207 RESID 55 (S): -5.984 ----- ----- -0.464 ----- 0.518 RESID 56 (C): -1.849 ----- ----- 0.512 ----- -1.296 RESID 57 (F): -3.960 ----- ----- -0.778 ----- -0.176 RESID 58 (W): 0.124 ----- ----- -1.730 ----- -1.053 RESID 59 (K): -1.258 ----- ----- -1.176 ----- -0.018 RESID 60 (V): -3.350 ----- ----- -0.775 ----- -0.279 RESID 61 (G): -0.618 ----- ----- 0.737 ----- 0.048 RESID 62 (H): -1.628 ----- ----- -0.591 ----- 0.182 RESID 63 (S): -0.267 ----- ----- -0.579 ----- -0.058 RESID 64 (I): 3.869 ----- ----- -0.959 ----- 0.038 RESID 65 (R): -1.767 ----- ----- -0.237 ----- 0.115 RESID 66 (H): -1.326 ----- ----- -0.732 ----- 0.919 RESID 67 (P): ----- ----- ----- -0.081 ----- ----- RESID 68 (D): -5.602 ----- ----- -1.406 ----- 0.177 RESID 69 (V): 1.281 ----- ----- -1.343 ----- -0.031 RESID 70 (E): -3.651 ----- ----- -0.318 ----- -0.073 RESID 71 (V): -1.864 ----- ----- -0.805 ----- -0.097 RESID 72 (D): 2.785 ----- ----- 0.516 ----- 0.069 RESID 73 (G): -0.544 ----- ----- -1.222 ----- -0.085 RESID 74 (F): -0.608 ----- ----- 0.486 ----- -0.054 RESID 75 (S): -3.542 ----- ----- -0.485 ----- -0.156 RESID 76 (E): -1.131 ----- ----- -0.309 ----- -0.126 RESID 77 (L): -1.686 ----- ----- -0.935 ----- -0.227 RESID 78 (R): -0.732 ----- ----- 0.359 ----- 0.202 RESID 79 (W): -0.152 ----- ----- 0.771 ----- 0.049 RESID 80 (D): -0.348 ----- ----- -0.702 ----- 0.296 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.144 ----- ----- 0.444 ----- 0.368 RESID 83 (Q): -3.900 ----- ----- -0.549 ----- -0.091 RESID 84 (K): -1.375 ----- ----- -0.717 ----- -0.547 RESID 85 (V): 2.053 ----- ----- -0.602 ----- 0.286 RESID 86 (K): -2.255 ----- ----- 0.069 ----- 0.250 RESID 87 (K): -1.508 ----- ----- -1.151 ----- 0.346 RESID 88 (T): 0.182 ----- ----- 0.227 ----- -0.259 RESID 89 (A): 1.812 ----- ----- -0.055 ----- 0.242 RESID 90 (E): -1.873 ----- ----- -0.220 ----- 0.254 RESID 91 (A): -1.895 ----- ----- -0.482 ----- -0.215 RESID 92 (G): -2.344 ----- ----- 0.647 ----- -0.099 RESID 93 (G): -2.682 ----- ----- -0.025 ----- -0.480 RESID 94 (V): 1.700 ----- ----- 0.713 ----- -0.318 RESID 95 (T): -3.261 ----- ----- -0.985 ----- 0.053 RESID 96 (G): -2.421 ----- ----- 0.464 ----- 0.161 RESID 97 (K): -3.187 ----- ----- 0.067 ----- -0.202 RESID 98 (G): -2.554 ----- ----- 0.026 ----- 0.212 RESID 99 (Q): 0.049 ----- ----- 0.033 ----- 0.054 RESID 100 (D): -0.337 ----- ----- -0.133 ----- -0.261 RESID 101 (G): -1.600 ----- ----- 0.027 ----- 0.296 RESID 102 (I): -0.139 ----- ----- 0.004 ----- 0.201 RESID 103 (G): 3.906 ----- ----- -0.208 ----- -0.409 RESID 104 (S): -1.167 ----- ----- -0.315 ----- 0.255 RESID 105 (K): -1.574 ----- ----- 0.102 ----- -0.217 RESID 106 (A): -2.801 ----- ----- 0.159 ----- -0.269 RESID 107 (E): -1.338 ----- ----- -0.516 ----- -0.145 RESID 108 (K): 0.650 ----- ----- 0.213 ----- 0.256 RESID 109 (T): -0.060 ----- ----- 0.344 ----- -0.289 RESID 110 (L): -1.060 ----- ----- -0.606 ----- 0.579 RESID 111 (G): -1.914 ----- ----- 0.285 ----- -0.115 RESID 112 (D): -3.102 ----- ----- -0.159 ----- 0.545 RESID 113 (F): -2.149 ----- ----- -0.055 ----- -0.298 RESID 114 (A): -0.916 ----- ----- 0.137 ----- -0.426 RESID 115 (A): -4.046 ----- ----- -0.557 ----- 0.076 RESID 116 (E): -6.228 ----- ----- -0.600 ----- 0.348 RESID 117 (Y): -2.823 ----- ----- -0.348 ----- -0.504 RESID 118 (A): -1.752 ----- ----- 0.583 ----- 0.592 RESID 119 (K): -2.283 ----- ----- -0.501 ----- -1.990 RESID 120 (S): 3.882 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.592 ----- ----- 0.152 ----- 1.112 RESID 123 (S): 3.778 ----- ----- -0.292 ----- 1.758 RESID 124 (T): 3.658 ----- ----- -0.154 ----- 0.790 RESID 125 (C): -0.079 ----- ----- -1.401 ----- -0.229 RESID 126 (K): 0.773 ----- ----- -1.349 ----- 0.627 RESID 127 (G): 4.142 ----- ----- -0.486 ----- 1.485 RESID 128 (C): 2.050 ----- ----- 0.771 ----- 0.409 RESID 129 (M): -0.143 ----- ----- -0.105 ----- -0.078 RESID 130 (E): -0.918 ----- ----- -1.171 ----- 0.824 RESID 131 (K): -3.271 ----- ----- -0.869 ----- 0.011 RESID 132 (I): -2.419 ----- ----- -0.526 ----- 0.149 RESID 133 (E): 1.750 ----- ----- 1.084 ----- 0.159 RESID 134 (K): -1.221 ----- ----- -0.132 ----- -0.324 RESID 135 (G): -1.334 ----- ----- -0.016 ----- 0.012 RESID 136 (Q): -2.676 ----- ----- -1.714 ----- -0.192 RESID 137 (V): -0.450 ----- ----- 0.487 ----- 0.125 RESID 138 (R): -3.124 ----- ----- -0.987 ----- 0.375 RESID 139 (L): -0.150 ----- ----- -0.722 ----- 0.177 RESID 140 (S): 3.191 ----- ----- -2.685 ----- 0.537 RESID 141 (K): -6.012 ----- ----- 0.134 ----- -0.293 RESID 142 (K): 0.448 ----- ----- -3.034 ----- -0.186 RESID 143 (M): -3.511 ----- ----- 0.171 ----- 0.206 RESID 144 (V): -0.257 ----- ----- 0.260 ----- -0.346 RESID 145 (D): 4.054 ----- ----- -0.668 ----- 1.236 RESID 146 (P): ----- -0.196 ----- -0.126 ----- ----- RESID 147 (E): -1.896 ----- ----- -0.888 ----- -0.442 RESID 148 (K): -0.898 ----- ----- -0.512 ----- 0.350 RESID 149 (P): ----- -0.082 ----- 0.394 ----- ----- RESID 150 (Q): 5.115 ----- ----- -0.650 ----- 1.151 RESID 151 (L): -2.842 ----- ----- -0.540 ----- -0.388 RESID 152 (G): -2.401 ----- ----- -0.478 ----- -0.046 RESID 153 (M): -1.213 ----- ----- -0.534 ----- -0.006 RESID 154 (I): -4.546 ----- ----- -0.376 ----- -0.699 RESID 155 (D): -9.578 ----- ----- 1.271 ----- -0.629 RESID 156 (R): -0.703 ----- ----- -0.344 ----- -0.357 RESID 157 (W): -3.521 ----- ----- 0.329 ----- 0.279 RESID 158 (Y): 0.067 ----- ----- -1.480 ----- 0.654 RESID 159 (H): -0.802 ----- ----- 1.880 ----- 1.261 RESID 160 (P): ----- -0.100 ----- 1.411 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.622 ----- 0.593 RESID 162 (C): 0.574 ----- ----- -0.133 ----- -1.031 RESID 163 (F): 2.825 ----- ----- -0.930 ----- 0.020 RESID 164 (V): -3.741 ----- ----- 0.074 ----- -0.128 RESID 165 (K): -1.227 ----- ----- -0.580 ----- -0.452 RESID 166 (N): -0.090 ----- ----- -0.040 ----- -0.245 RESID 167 (R): -0.933 ----- ----- 0.366 ----- -0.384 RESID 168 (E): -1.011 ----- ----- -0.399 ----- -0.127 RESID 169 (E): 2.104 ----- ----- 0.273 ----- -0.075 RESID 170 (L): -1.114 ----- ----- -0.105 ----- -0.139 RESID 171 (G): -0.348 ----- ----- -0.582 ----- -0.074 RESID 172 (F): 2.437 ----- ----- 1.689 ----- -0.041 RESID 173 (R): 1.547 ----- ----- -0.846 ----- -1.662 RESID 174 (P): ----- -0.329 ----- -0.091 ----- ----- RESID 175 (E): -4.413 ----- ----- 0.032 ----- 0.498 RESID 176 (Y): 2.936 ----- ----- -5.810 ----- 0.437 RESID 177 (S): -4.325 ----- ----- -0.641 ----- -1.503 RESID 178 (A): -2.444 ----- ----- -1.394 ----- -0.092 RESID 179 (S): -4.711 ----- ----- -0.875 ----- -0.769 RESID 180 (Q): -0.917 ----- ----- 0.190 ----- 0.325 RESID 181 (L): -1.961 ----- ----- -0.118 ----- 0.160 RESID 182 (K): 4.509 ----- ----- 1.015 ----- 0.376 RESID 183 (G): -0.997 ----- ----- -0.489 ----- 0.222 RESID 184 (F): -0.471 ----- ----- -0.384 ----- -0.019 RESID 185 (S): -6.901 ----- ----- -0.835 ----- -0.447 RESID 186 (L): -1.151 ----- ----- 0.264 ----- 0.015 RESID 187 (L): -1.289 ----- ----- 0.370 ----- -0.149 RESID 188 (A): -1.804 ----- ----- -0.397 ----- 0.358 RESID 189 (T): 1.156 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.767 ----- ----- -0.346 ----- 0.852 RESID 191 (D): -0.706 ----- ----- -0.295 ----- -0.634 RESID 192 (K): 0.823 ----- ----- 0.377 ----- 0.342 RESID 193 (E): -3.888 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.704 ----- ----- -0.315 ----- -0.072 RESID 195 (L): -0.838 ----- ----- -0.587 ----- 0.359 RESID 196 (K): -0.355 ----- ----- -0.157 ----- 0.257 RESID 197 (K): -3.709 ----- ----- -0.932 ----- -0.512 RESID 198 (Q): -1.342 ----- ----- 0.032 ----- -0.376 RESID 199 (L): -4.624 ----- ----- -0.719 ----- -0.263 RESID 200 (P): ----- ----- ----- -1.255 ----- ----- RESID 201 (G): 1.381 ----- ----- -1.329 ----- -0.179 RESID 202 (V): -5.155 ----- ----- -2.587 ----- 0.052 RESID 203 (K): -2.707 ----- ----- 0.512 ----- 0.286 RESID 204 (S): -1.473 ----- ----- -1.874 ----- -0.069 RESID 205 (E): 2.670 ----- ----- 0.589 ----- 0.609 RESID 206 (G): -0.165 ----- ----- -0.134 ----- -0.204 RESID 207 (K): -1.519 ----- ----- 0.368 ----- -0.052 RESID 208 (R): 1.216 ----- ----- -0.712 ----- -0.132 RESID 209 (K): -0.219 ----- ----- -0.367 ----- -0.061 RESID 210 (G): 2.522 ----- ----- -0.036 ----- 0.326 RESID 211 (D): 0.374 ----- ----- -0.472 ----- -0.123 RESID 212 (E): 0.697 ----- ----- 0.470 ----- 0.223 RESID 213 (V): -5.141 ----- ----- -1.214 ----- -0.463 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 199 Average Difference: 1.019 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 4 Average Difference: 0.177 +/- 0.114 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 209 Average Difference: 0.381 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 199 Average Difference: -0.032 +/- 0.517 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.748 -0.699 RESID 4 (S): N 117.200 117.200 114.002 3.198 RESID 4 (S): CA 58.033 58.033 57.845 0.188 RESID 4 (S): H 8.517 8.517 8.017 0.500 RESID 5 (S): N 117.200 117.200 117.012 0.188 RESID 5 (S): CA 57.862 57.862 57.485 0.377 RESID 5 (S): H 8.360 8.360 8.350 0.010 RESID 6 (D): N 122.367 122.367 120.164 2.203 RESID 6 (D): CA 53.834 53.834 53.425 0.409 RESID 6 (D): H 8.319 8.319 8.588 -0.269 RESID 7 (K): N 120.499 120.499 120.691 -0.192 RESID 7 (K): CA 55.812 55.812 57.052 -1.240 RESID 7 (K): H 8.147 8.147 7.459 0.688 RESID 8 (L): N 123.053 123.053 121.281 1.772 RESID 8 (L): CA 55.461 55.461 55.760 -0.299 RESID 8 (L): H 8.763 8.763 8.737 0.026 RESID 9 (Y): N 110.539 110.539 115.990 -5.451 RESID 9 (Y): CA 53.925 53.925 56.066 -2.141 RESID 9 (Y): H 6.704 6.704 7.451 -0.747 RESID 10 (R): N 120.781 120.781 120.520 0.261 RESID 10 (R): CA 54.084 54.084 54.762 -0.678 RESID 10 (R): H 8.290 8.290 8.839 -0.549 RESID 11 (V): N 122.794 122.794 124.663 -1.869 RESID 11 (V): CA 58.094 58.094 59.652 -1.558 RESID 11 (V): H 8.878 8.878 8.781 0.097 RESID 12 (E): N 119.267 119.267 124.230 -4.963 RESID 12 (E): CA 54.241 54.241 54.764 -0.523 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.288 -1.905 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.361 -1.779 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.283 -0.103 RESID 18 (R): H 8.473 8.473 7.576 0.897 RESID 19 (A): N 123.894 123.894 122.928 0.966 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.945 -1.253 RESID 20 (S): CA 56.681 56.681 56.597 0.084 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.289 -0.016 RESID 21 (C): CA 57.694 57.694 59.472 -1.778 RESID 21 (C): H 8.043 8.043 8.702 -0.659 RESID 22 (K): N 128.187 128.187 129.206 -1.019 RESID 22 (K): CA 55.880 55.880 57.611 -1.731 RESID 22 (K): H 8.556 8.556 8.146 0.409 RESID 23 (K): N 121.212 121.212 119.120 2.092 RESID 23 (K): CA 57.076 57.076 58.048 -0.972 RESID 23 (K): H 8.954 8.954 7.865 1.089 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.856 0.932 RESID 24 (C): H 8.159 8.159 8.134 0.025 RESID 25 (S): N 116.069 116.069 113.922 2.147 RESID 25 (S): CA 61.034 61.034 60.211 0.823 RESID 25 (S): H 8.079 8.079 8.256 -0.177 RESID 26 (E): N 120.600 120.600 122.480 -1.880 RESID 26 (E): CA 55.136 55.136 56.769 -1.633 RESID 26 (E): H 8.249 8.249 7.553 0.696 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.548 3.047 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.411 1.652 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.024 -0.004 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.682 1.064 RESID 32 (S): CA 58.427 58.427 58.356 0.071 RESID 32 (S): H 7.906 7.906 7.773 0.133 RESID 33 (L): N 123.097 123.097 125.546 -2.449 RESID 33 (L): CA 55.794 55.794 55.426 0.368 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.471 0.117 RESID 34 (R): CA 53.495 53.495 54.089 -0.594 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.358 -0.751 RESID 35 (M): CA 53.003 53.003 54.404 -1.401 RESID 35 (M): H 8.521 8.521 8.665 -0.144 RESID 36 (A): N 123.494 123.494 122.117 1.377 RESID 36 (A): CA 49.299 49.299 50.095 -0.796 RESID 36 (A): H 9.440 9.440 8.839 0.601 RESID 37 (I): N 116.136 116.136 122.394 -6.258 RESID 37 (I): CA 59.805 59.805 59.850 -0.045 RESID 37 (I): H 7.849 7.849 8.106 -0.257 RESID 38 (M): N 125.094 125.094 129.390 -4.296 RESID 38 (M): CA 52.292 52.292 56.636 -4.344 RESID 38 (M): H 8.242 8.242 8.451 -0.209 RESID 39 (V): N 121.400 121.400 121.149 0.251 RESID 39 (V): CA 59.383 59.383 61.291 -1.908 RESID 39 (V): H 8.523 8.523 7.888 0.635 RESID 40 (Q): N 123.935 123.935 126.063 -2.128 RESID 40 (Q): CA 55.578 55.578 56.264 -0.686 RESID 40 (Q): H 8.402 8.402 8.767 -0.365 RESID 42 (P): CA 62.881 62.881 63.843 -0.962 RESID 43 (M): N 116.094 116.094 116.847 -0.753 RESID 43 (M): CA 55.596 55.596 55.598 -0.002 RESID 43 (M): H 8.014 8.014 7.957 0.057 RESID 44 (F): N 115.285 115.285 114.218 1.067 RESID 44 (F): CA 54.826 54.826 55.880 -1.054 RESID 44 (F): H 7.038 7.038 6.982 0.056 RESID 45 (D): N 118.794 118.794 122.928 -4.134 RESID 45 (D): CA 53.162 53.162 55.330 -2.167 RESID 45 (D): H 8.373 8.373 8.597 -0.224 RESID 46 (G): N 110.990 110.990 111.634 -0.644 RESID 46 (G): CA 44.234 44.234 44.696 -0.462 RESID 46 (G): H 7.382 7.382 7.994 -0.612 RESID 47 (K): N 116.894 116.894 121.697 -4.803 RESID 47 (K): CA 54.030 54.030 55.025 -0.995 RESID 47 (K): H 8.049 8.049 8.230 -0.181 RESID 48 (V): N 116.436 116.436 124.935 -8.499 RESID 48 (V): CA 56.703 56.703 59.215 -2.513 RESID 48 (V): H 8.920 8.920 8.704 0.216 RESID 49 (P): CA 61.596 61.596 61.407 0.189 RESID 50 (H): N 124.294 124.294 123.072 1.222 RESID 50 (H): CA 53.907 53.907 55.121 -1.214 RESID 50 (H): H 8.678 8.678 7.626 1.052 RESID 51 (W): N 121.479 121.479 124.449 -2.970 RESID 51 (W): CA 57.129 57.129 56.821 0.308 RESID 51 (W): H 8.756 8.756 8.183 0.573 RESID 52 (Y): N 114.163 114.163 115.653 -1.490 RESID 52 (Y): CA 56.066 56.066 57.399 -1.333 RESID 52 (Y): H 9.313 9.313 9.211 0.102 RESID 53 (H): N 118.763 118.763 120.702 -1.939 RESID 53 (H): CA 59.604 59.604 58.154 1.450 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.307 -1.269 RESID 54 (F): CA 63.458 63.458 62.478 0.980 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.960 -5.982 RESID 55 (S): CA 61.219 61.219 61.679 -0.460 RESID 55 (S): H 9.170 9.170 8.648 0.522 RESID 56 (C): N 119.739 119.739 121.571 -1.832 RESID 56 (C): CA 62.790 62.790 62.255 0.535 RESID 56 (C): H 7.016 7.016 8.299 -1.283 RESID 57 (F): N 117.761 117.761 121.642 -3.881 RESID 57 (F): CA 60.929 60.929 61.613 -0.684 RESID 57 (F): H 8.017 8.017 8.127 -0.110 RESID 58 (W): N 114.702 114.702 114.017 0.685 RESID 58 (W): CA 56.453 56.453 57.958 -1.505 RESID 58 (W): H 6.496 6.496 7.488 -0.992 RESID 59 (K): N 117.393 117.393 117.330 0.063 RESID 59 (K): CA 56.514 56.514 57.725 -1.211 RESID 59 (K): H 7.539 7.539 7.575 -0.036 RESID 60 (V): N 114.682 114.682 117.636 -2.954 RESID 60 (V): CA 62.105 62.105 62.604 -0.499 RESID 60 (V): H 7.072 7.072 7.333 -0.261 RESID 61 (G): N 105.827 105.827 106.956 -1.129 RESID 61 (G): CA 45.394 45.394 44.532 0.862 RESID 61 (G): H 7.428 7.428 7.357 0.071 RESID 62 (H): N 119.294 119.294 119.775 -0.481 RESID 62 (H): CA 55.540 55.540 55.757 -0.217 RESID 62 (H): H 7.560 7.560 7.376 0.184 RESID 63 (S): N 116.800 116.800 117.305 -0.505 RESID 63 (S): CA 57.052 57.052 57.633 -0.581 RESID 63 (S): H 8.374 8.374 8.320 0.054 RESID 64 (I): N 125.724 125.724 122.064 3.660 RESID 64 (I): CA 60.192 60.192 60.956 -0.763 RESID 64 (I): H 8.765 8.765 8.779 -0.014 RESID 65 (R): N 126.352 126.352 127.384 -1.032 RESID 65 (R): CA 56.787 56.787 56.724 0.062 RESID 65 (R): H 8.989 8.989 8.775 0.214 RESID 66 (H): N 115.852 115.852 119.908 -4.056 RESID 66 (H): CA 51.801 51.801 52.825 -1.024 RESID 66 (H): H 8.828 8.828 7.851 0.977 RESID 67 (P): CA 65.218 65.218 65.307 -0.089 RESID 68 (D): N 110.757 110.757 115.930 -5.173 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.273 0.262 RESID 69 (V): N 114.622 114.622 113.388 1.234 RESID 69 (V): CA 62.228 62.228 63.655 -1.427 RESID 69 (V): H 7.165 7.165 7.160 0.005 RESID 70 (E): N 115.759 115.759 120.384 -4.625 RESID 70 (E): CA 57.436 57.436 57.774 -0.338 RESID 70 (E): H 7.841 7.841 7.976 -0.135 RESID 71 (V): N 117.015 117.015 118.892 -1.877 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.653 2.779 RESID 72 (D): CA 55.707 55.707 55.202 0.505 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.501 -0.555 RESID 73 (G): CA 44.920 44.920 46.139 -1.219 RESID 73 (G): H 8.675 8.675 8.759 -0.084 RESID 74 (F): N 122.533 122.533 123.151 -0.618 RESID 74 (F): CA 62.193 62.193 61.712 0.481 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.689 -3.535 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.929 -1.694 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.748 -0.742 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.433 0.185 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.133 2.143 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.641 -3.898 RESID 83 (Q): CA 57.550 57.550 58.097 -0.548 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.998 2.055 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.477 -2.256 RESID 86 (K): CA 60.312 60.312 60.244 0.068 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.035 -1.513 RESID 87 (K): CA 58.507 58.507 59.692 -1.185 RESID 87 (K): H 8.643 8.643 8.301 0.342 RESID 88 (T): N 116.017 116.017 115.683 0.334 RESID 88 (T): CA 66.081 66.081 65.717 0.364 RESID 88 (T): H 7.837 7.837 8.109 -0.272 RESID 89 (A): N 123.210 123.210 121.432 1.778 RESID 89 (A): CA 54.197 54.197 54.376 -0.179 RESID 89 (A): H 7.830 7.830 7.614 0.216 RESID 90 (E): N 116.765 116.765 119.244 -2.479 RESID 90 (E): CA 57.866 57.866 57.822 0.044 RESID 90 (E): H 7.712 7.712 7.372 0.340 RESID 91 (A): N 120.568 120.568 122.033 -1.465 RESID 91 (A): CA 52.512 52.512 52.372 0.140 RESID 91 (A): H 7.473 7.473 7.708 -0.235 RESID 92 (G): N 106.372 106.372 108.567 -2.195 RESID 92 (G): CA 45.200 45.200 45.421 -0.221 RESID 92 (G): H 7.896 7.896 8.561 -0.665 RESID 93 (G): N 106.355 106.355 107.953 -1.598 RESID 93 (G): CA 44.404 44.404 45.406 -1.002 RESID 93 (G): H 7.772 7.772 8.460 -0.688 RESID 94 (V): N 118.147 118.147 119.620 -1.473 RESID 94 (V): CA 61.921 61.921 61.383 0.538 RESID 94 (V): H 7.838 7.838 8.038 -0.200 RESID 95 (T): N 116.905 116.905 113.163 3.742 RESID 95 (T): CA 61.544 61.544 61.398 0.146 RESID 95 (T): H 8.147 8.147 8.018 0.129 RESID 96 (G): N 110.815 110.815 109.087 1.728 RESID 96 (G): CA 44.858 44.858 45.092 -0.234 RESID 96 (G): H 8.318 8.318 8.123 0.195 RESID 97 (K): N 120.781 120.781 121.697 -0.916 RESID 97 (K): CA 55.966 55.966 57.127 -1.161 RESID 97 (K): H 8.245 8.245 8.410 -0.165 RESID 98 (G): N 109.911 109.911 108.186 1.725 RESID 98 (G): CA 45.016 45.016 44.786 0.230 RESID 98 (G): H 8.485 8.485 8.046 0.439 RESID 99 (Q): N 119.745 119.745 119.605 0.140 RESID 99 (Q): CA 55.478 55.478 56.016 -0.538 RESID 99 (Q): H 8.291 8.291 8.284 0.007 RESID 100 (D): N 120.767 120.767 120.117 0.650 RESID 100 (D): CA 54.258 54.258 53.546 0.712 RESID 100 (D): H 8.372 8.372 8.196 0.176 RESID 101 (G): N 108.642 108.642 110.626 -1.984 RESID 101 (G): CA 45.087 45.087 44.959 0.128 RESID 101 (G): H 8.273 8.273 8.539 -0.266 RESID 102 (I): N 119.653 119.653 122.016 -2.363 RESID 102 (I): CA 61.114 61.114 60.827 0.287 RESID 102 (I): H 7.990 7.990 8.358 -0.368 RESID 103 (G): N 112.288 112.288 114.105 -1.817 RESID 103 (G): CA 44.990 44.990 45.876 -0.886 RESID 103 (G): H 8.517 8.517 8.475 0.042 RESID 104 (S): N 115.552 115.552 118.997 -3.445 RESID 104 (S): CA 58.120 58.120 57.453 0.667 RESID 104 (S): H 8.163 8.163 8.391 -0.228 RESID 105 (K): N 122.601 122.601 121.992 0.609 RESID 105 (K): CA 56.058 56.058 56.475 -0.417 RESID 105 (K): H 8.337 8.337 7.676 0.661 RESID 106 (A): N 124.219 124.219 123.727 0.492 RESID 106 (A): CA 52.213 52.213 52.976 -0.763 RESID 106 (A): H 8.153 8.153 8.448 -0.295 RESID 107 (E): N 119.472 119.472 120.871 -1.399 RESID 107 (E): CA 55.794 55.794 57.221 -1.427 RESID 107 (E): H 8.239 8.239 8.650 -0.411 RESID 108 (K): N 123.677 123.677 120.460 3.217 RESID 108 (K): CA 56.383 56.383 55.794 0.589 RESID 108 (K): H 8.605 8.605 8.166 0.439 RESID 109 (T): N 115.958 115.958 112.948 3.010 RESID 109 (T): CA 62.041 62.041 60.840 1.201 RESID 109 (T): H 8.021 8.021 8.206 -0.185 RESID 110 (L): N 127.056 127.056 126.571 0.485 RESID 110 (L): CA 54.258 54.258 55.072 -0.814 RESID 110 (L): H 8.920 8.920 8.221 0.699 RESID 111 (G): N 106.863 106.863 108.397 -1.534 RESID 111 (G): CA 45.622 45.622 45.075 0.547 RESID 111 (G): H 8.418 8.418 8.611 -0.193 RESID 112 (D): N 115.365 115.365 118.747 -3.382 RESID 112 (D): CA 53.565 53.565 54.202 -0.637 RESID 112 (D): H 8.680 8.680 8.153 0.527 RESID 113 (F): N 115.749 115.749 118.296 -2.547 RESID 113 (F): CA 56.112 56.112 56.303 -0.191 RESID 113 (F): H 7.232 7.232 7.586 -0.354 RESID 114 (A): N 123.603 123.603 124.603 -1.000 RESID 114 (A): CA 50.537 50.537 50.375 0.162 RESID 114 (A): H 8.392 8.392 8.811 -0.419 RESID 115 (A): N 118.473 118.473 122.519 -4.046 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.092 -6.245 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.350 0.345 RESID 117 (Y): N 117.299 117.299 120.145 -2.846 RESID 117 (Y): CA 57.752 57.752 58.105 -0.353 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.338 -1.752 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.631 -0.511 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.728 3.666 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.571 -0.069 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.620 0.774 RESID 126 (K): CA 55.136 55.136 56.495 -1.359 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.456 4.138 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.700 -1.166 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.743 -3.271 RESID 131 (K): CA 56.014 56.014 56.890 -0.876 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.677 -2.436 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.179 1.751 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.436 -1.225 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.036 -1.333 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.879 -2.680 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.075 -0.439 RESID 137 (V): CA 64.089 64.089 63.600 0.489 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.583 -3.113 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.553 0.370 RESID 139 (L): N 121.615 121.615 121.752 -0.137 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.666 3.100 RESID 140 (S): CA 54.504 54.504 57.218 -2.714 RESID 140 (S): H 9.278 9.278 8.740 0.538 RESID 141 (K): N 118.714 118.714 124.600 -5.886 RESID 141 (K): CA 54.680 54.680 54.156 0.524 RESID 141 (K): H 7.840 7.840 8.130 -0.290 RESID 142 (K): N 126.494 126.494 125.018 1.476 RESID 142 (K): CA 54.522 54.522 57.339 -2.817 RESID 142 (K): H 8.063 8.063 8.280 -0.217 RESID 143 (M): N 119.894 119.894 122.238 -2.344 RESID 143 (M): CA 54.675 54.675 54.411 0.264 RESID 143 (M): H 8.804 8.804 8.737 0.067 RESID 144 (V): N 122.028 122.028 121.705 0.323 RESID 144 (V): CA 61.645 61.645 61.183 0.462 RESID 144 (V): H 8.193 8.193 8.509 -0.316 RESID 145 (D): N 131.694 131.694 127.279 4.415 RESID 145 (D): CA 50.326 50.326 50.516 -0.190 RESID 145 (D): H 9.811 9.811 8.578 1.233 RESID 146 (P): HA 4.108 4.108 4.272 -0.164 RESID 146 (P): CA 64.107 64.107 64.101 0.006 RESID 147 (E): N 115.294 115.294 116.546 -1.252 RESID 147 (E): CA 56.541 56.541 57.260 -0.719 RESID 147 (E): H 8.320 8.320 8.329 -0.009 RESID 148 (K): N 117.929 117.929 120.058 -2.129 RESID 148 (K): CA 53.097 53.097 53.166 -0.069 RESID 148 (K): H 7.660 7.660 7.237 0.423 RESID 149 (P): HA 4.233 4.233 4.326 -0.093 RESID 149 (P): CA 64.886 64.886 64.340 0.546 RESID 150 (Q): N 119.531 119.531 116.192 3.339 RESID 150 (Q): CA 56.883 56.883 57.407 -0.524 RESID 150 (Q): H 9.378 9.378 8.353 1.025 RESID 151 (L): N 117.441 117.441 118.051 -0.610 RESID 151 (L): CA 54.333 54.333 55.607 -1.274 RESID 151 (L): H 7.142 7.142 7.443 -0.301 RESID 152 (G): N 103.991 103.991 105.250 -1.259 RESID 152 (G): CA 44.272 44.272 44.753 -0.481 RESID 152 (G): H 7.441 7.441 7.437 0.004 RESID 153 (M): N 120.094 120.094 121.134 -1.040 RESID 153 (M): CA 55.456 55.456 56.126 -0.670 RESID 153 (M): H 8.224 8.224 8.251 -0.027 RESID 154 (I): N 121.419 121.419 125.539 -4.120 RESID 154 (I): CA 58.867 58.867 59.195 -0.328 RESID 154 (I): H 8.168 8.168 8.854 -0.686 RESID 155 (D): N 118.739 118.739 128.333 -9.594 RESID 155 (D): CA 55.803 55.803 54.524 1.279 RESID 155 (D): H 7.966 7.966 8.599 -0.633 RESID 156 (R): N 123.603 123.603 124.291 -0.688 RESID 156 (R): CA 54.689 54.689 55.034 -0.345 RESID 156 (R): H 7.803 7.803 8.153 -0.350 RESID 157 (W): N 122.394 122.394 125.928 -3.534 RESID 157 (W): CA 56.769 56.769 56.439 0.330 RESID 157 (W): H 8.527 8.527 8.247 0.280 RESID 158 (Y): N 114.400 114.400 114.361 0.039 RESID 158 (Y): CA 56.389 56.389 57.866 -1.477 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.421 -0.818 RESID 159 (H): CA 57.330 57.330 55.429 1.901 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.160 -0.617 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.632 0.575 RESID 162 (C): CA 62.166 62.166 62.298 -0.132 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.019 2.816 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.578 -3.720 RESID 164 (V): CA 66.673 66.673 66.602 0.071 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.721 -1.248 RESID 165 (K): CA 58.727 58.727 59.315 -0.588 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.707 -0.058 RESID 166 (N): CA 52.635 52.635 52.684 -0.049 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.083 -0.938 RESID 167 (R): CA 60.481 60.481 60.117 0.364 RESID 167 (R): H 7.119 7.119 7.510 -0.391 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 119.899 2.840 RESID 169 (E): CA 58.892 58.892 58.481 0.411 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 116.692 -0.737 RESID 170 (L): CA 54.925 54.925 54.796 0.129 RESID 170 (L): H 7.761 7.761 7.671 0.090 RESID 171 (G): N 106.618 106.618 106.406 0.212 RESID 171 (G): CA 45.188 45.188 45.523 -0.335 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.304 2.434 RESID 172 (F): CA 57.734 57.734 56.053 1.681 RESID 172 (F): H 8.125 8.125 8.181 -0.056 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.585 -1.660 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.259 -0.096 RESID 175 (E): N 112.619 112.619 116.954 -4.335 RESID 175 (E): CA 56.944 56.944 57.110 -0.166 RESID 175 (E): H 8.966 8.966 8.659 0.307 RESID 176 (Y): N 122.386 122.386 119.740 2.646 RESID 176 (Y): CA 52.993 52.993 58.613 -5.620 RESID 176 (Y): H 7.514 7.514 7.087 0.427 RESID 177 (S): N 112.252 112.252 116.573 -4.321 RESID 177 (S): CA 55.415 55.415 56.044 -0.629 RESID 177 (S): H 8.126 8.126 9.628 -1.502 RESID 178 (A): N 121.897 121.897 124.336 -2.439 RESID 178 (A): CA 53.959 53.959 55.361 -1.402 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.071 -4.708 RESID 179 (S): CA 58.892 58.892 59.773 -0.881 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.274 -0.934 RESID 180 (Q): CA 55.953 55.953 55.770 0.183 RESID 180 (Q): H 7.598 7.598 7.259 0.339 RESID 181 (L): N 119.508 119.508 121.473 -1.965 RESID 181 (L): CA 55.136 55.136 55.269 -0.133 RESID 181 (L): H 7.652 7.652 7.493 0.159 RESID 182 (K): N 128.519 128.519 125.116 3.403 RESID 182 (K): CA 58.640 58.640 58.049 0.591 RESID 182 (K): H 9.088 9.088 8.733 0.355 RESID 183 (G): N 113.965 113.965 114.965 -1.000 RESID 183 (G): CA 44.902 44.902 45.392 -0.489 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.303 -0.476 RESID 184 (F): CA 61.614 61.614 61.998 -0.384 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.527 -6.874 RESID 185 (S): CA 60.578 60.578 61.422 -0.844 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.969 -1.131 RESID 186 (L): CA 54.698 54.698 54.451 0.247 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.078 -1.279 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.384 -0.152 RESID 188 (A): N 122.252 122.252 124.051 -1.799 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.405 0.348 RESID 189 (T): N 118.939 118.939 117.812 1.127 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.547 0.313 RESID 190 (E): N 118.485 118.485 120.253 -1.768 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.872 0.341 RESID 193 (E): N 115.800 115.800 119.684 -3.884 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.849 -0.840 RESID 195 (L): CA 57.254 57.254 57.842 -0.588 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.268 -0.349 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.989 -3.691 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.250 0.031 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.456 -4.628 RESID 199 (L): CA 51.380 51.380 52.100 -0.720 RESID 199 (L): H 8.025 8.025 8.287 -0.262 RESID 200 (P): CA 63.527 63.527 63.356 0.171 RESID 201 (G): N 108.409 108.409 106.845 1.564 RESID 201 (G): CA 44.297 44.297 44.489 -0.192 RESID 201 (G): H 8.370 8.370 8.097 0.273 RESID 202 (V): N 120.044 120.044 116.500 3.544 RESID 202 (V): CA 61.298 61.298 63.847 -2.549 RESID 202 (V): H 8.050 8.050 8.256 -0.206 RESID 203 (K): N 124.891 124.891 120.715 4.176 RESID 203 (K): CA 55.636 55.636 55.979 -0.343 RESID 203 (K): H 8.350 8.350 7.679 0.671 RESID 204 (S): N 117.895 117.895 121.084 -3.189 RESID 204 (S): CA 57.849 57.849 59.388 -1.539 RESID 204 (S): H 8.375 8.375 8.673 -0.298 RESID 205 (E): N 123.136 123.136 129.184 -6.048 RESID 205 (E): CA 56.237 56.237 55.302 0.935 RESID 205 (E): H 8.516 8.516 8.836 -0.320 RESID 206 (G): N 109.546 109.546 110.497 -0.951 RESID 206 (G): CA 44.867 44.867 45.087 -0.220 RESID 206 (G): H 8.378 8.378 7.684 0.694 RESID 207 (K): N 120.795 120.795 120.834 -0.039 RESID 207 (K): CA 55.675 55.675 55.964 -0.289 RESID 207 (K): H 8.120 8.120 7.876 0.244 RESID 208 (R): N 122.719 122.719 121.202 1.517 RESID 208 (R): CA 55.610 55.610 56.628 -1.018 RESID 208 (R): H 8.403 8.403 8.459 -0.056 RESID 209 (K): N 122.771 122.771 126.687 -3.916 RESID 209 (K): CA 56.294 56.294 57.534 -1.240 RESID 209 (K): H 8.344 8.344 8.546 -0.202 RESID 210 (G): N 110.488 110.488 106.969 3.519 RESID 210 (G): CA 45.060 45.060 45.758 -0.698 RESID 210 (G): H 8.587 8.587 8.265 0.322 RESID 211 (D): N 120.011 120.011 116.350 3.661 RESID 211 (D): CA 53.933 53.933 55.609 -1.676 RESID 211 (D): H 8.192 8.192 8.617 -0.425 RESID 212 (E): N 120.328 120.328 118.827 1.501 RESID 212 (E): CA 56.435 56.435 55.503 0.932 RESID 212 (E): H 8.386 8.386 7.935 0.451 RESID 213 (V): N 119.504 119.504 122.043 -2.539 RESID 213 (V): CA 61.539 61.539 62.938 -1.399 RESID 213 (V): H 8.070 8.070 7.681 0.389 N HA C CA CB H RESID 4 (S): 3.198 ----- ----- 0.188 ----- 0.500 RESID 5 (S): 0.188 ----- ----- 0.377 ----- 0.010 RESID 6 (D): 2.203 ----- ----- 0.409 ----- -0.269 RESID 7 (K): -0.192 ----- ----- -1.240 ----- 0.688 RESID 8 (L): 1.772 ----- ----- -0.299 ----- 0.026 RESID 9 (Y): -5.451 ----- ----- -2.141 ----- -0.747 RESID 10 (R): 0.261 ----- ----- -0.678 ----- -0.549 RESID 11 (V): -1.869 ----- ----- -1.558 ----- 0.097 RESID 12 (E): -4.963 ----- ----- -0.523 ----- 0.019 RESID 13 (Y): -1.905 ----- ----- -0.637 ----- -0.564 RESID 14 (A): -1.779 ----- ----- 0.867 ----- 0.643 RESID 15 (K): -1.798 ----- ----- -0.486 ----- -1.953 RESID 16 (S): 3.788 ----- ----- 0.037 ----- 0.310 RESID 17 (G): 2.283 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.103 ----- 0.897 RESID 19 (A): 0.966 ----- ----- -0.513 ----- 0.705 RESID 20 (S): -1.253 ----- ----- 0.084 ----- 0.291 RESID 21 (C): -0.016 ----- ----- -1.778 ----- -0.659 RESID 22 (K): -1.019 ----- ----- -1.731 ----- 0.409 RESID 23 (K): 2.092 ----- ----- -0.972 ----- 1.089 RESID 24 (C): 0.099 ----- ----- 0.932 ----- 0.025 RESID 25 (S): 2.147 ----- ----- 0.823 ----- -0.177 RESID 26 (E): -1.880 ----- ----- -1.633 ----- 0.696 RESID 27 (S): 0.540 ----- ----- 0.052 ----- 0.059 RESID 28 (I): 3.047 ----- ----- -0.493 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.652 ----- ----- -0.189 ----- 0.421 RESID 31 (D): -0.004 ----- ----- 1.105 ----- 0.214 RESID 32 (S): 1.064 ----- ----- 0.071 ----- 0.133 RESID 33 (L): -2.449 ----- ----- 0.368 ----- 0.095 RESID 34 (R): 0.117 ----- ----- -0.594 ----- 0.478 RESID 35 (M): -0.751 ----- ----- -1.401 ----- -0.144 RESID 36 (A): 1.377 ----- ----- -0.796 ----- 0.601 RESID 37 (I): -6.258 ----- ----- -0.045 ----- -0.257 RESID 38 (M): -4.296 ----- ----- -4.344 ----- -0.209 RESID 39 (V): 0.251 ----- ----- -1.908 ----- 0.635 RESID 40 (Q): -2.128 ----- ----- -0.686 ----- -0.365 RESID 42 (P): ----- ----- ----- -0.962 ----- ----- RESID 43 (M): -0.753 ----- ----- -0.002 ----- 0.057 RESID 44 (F): 1.067 ----- ----- -1.054 ----- 0.056 RESID 45 (D): -4.134 ----- ----- -2.167 ----- -0.224 RESID 46 (G): -0.644 ----- ----- -0.462 ----- -0.612 RESID 47 (K): -4.803 ----- ----- -0.995 ----- -0.181 RESID 48 (V): -8.499 ----- ----- -2.513 ----- 0.216 RESID 49 (P): ----- ----- ----- 0.189 ----- ----- RESID 50 (H): 1.222 ----- ----- -1.214 ----- 1.052 RESID 51 (W): -2.970 ----- ----- 0.308 ----- 0.573 RESID 52 (Y): -1.490 ----- ----- -1.333 ----- 0.102 RESID 53 (H): -1.939 ----- ----- 1.450 ----- 0.421 RESID 54 (F): -1.269 ----- ----- 0.980 ----- 0.206 RESID 55 (S): -5.982 ----- ----- -0.460 ----- 0.522 RESID 56 (C): -1.832 ----- ----- 0.535 ----- -1.283 RESID 57 (F): -3.881 ----- ----- -0.684 ----- -0.110 RESID 58 (W): 0.685 ----- ----- -1.505 ----- -0.992 RESID 59 (K): 0.063 ----- ----- -1.211 ----- -0.036 RESID 60 (V): -2.954 ----- ----- -0.499 ----- -0.261 RESID 61 (G): -1.129 ----- ----- 0.862 ----- 0.071 RESID 62 (H): -0.481 ----- ----- -0.217 ----- 0.184 RESID 63 (S): -0.505 ----- ----- -0.581 ----- 0.054 RESID 64 (I): 3.660 ----- ----- -0.763 ----- -0.014 RESID 65 (R): -1.032 ----- ----- 0.062 ----- 0.214 RESID 66 (H): -4.056 ----- ----- -1.024 ----- 0.977 RESID 67 (P): ----- ----- ----- -0.089 ----- ----- RESID 68 (D): -5.173 ----- ----- -1.409 ----- 0.262 RESID 69 (V): 1.234 ----- ----- -1.427 ----- 0.005 RESID 70 (E): -4.625 ----- ----- -0.338 ----- -0.135 RESID 71 (V): -1.877 ----- ----- -0.803 ----- -0.100 RESID 72 (D): 2.779 ----- ----- 0.505 ----- 0.065 RESID 73 (G): -0.555 ----- ----- -1.219 ----- -0.084 RESID 74 (F): -0.618 ----- ----- 0.481 ----- -0.056 RESID 75 (S): -3.535 ----- ----- -0.486 ----- -0.156 RESID 76 (E): -1.135 ----- ----- -0.309 ----- -0.128 RESID 77 (L): -1.694 ----- ----- -0.932 ----- -0.228 RESID 78 (R): -0.742 ----- ----- 0.359 ----- 0.185 RESID 79 (W): -0.157 ----- ----- 0.765 ----- 0.048 RESID 80 (D): -0.344 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.964 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.143 ----- ----- 0.445 ----- 0.368 RESID 83 (Q): -3.898 ----- ----- -0.548 ----- -0.089 RESID 84 (K): -1.374 ----- ----- -0.717 ----- -0.547 RESID 85 (V): 2.055 ----- ----- -0.602 ----- 0.287 RESID 86 (K): -2.256 ----- ----- 0.068 ----- 0.248 RESID 87 (K): -1.513 ----- ----- -1.185 ----- 0.342 RESID 88 (T): 0.334 ----- ----- 0.364 ----- -0.272 RESID 89 (A): 1.778 ----- ----- -0.179 ----- 0.216 RESID 90 (E): -2.479 ----- ----- 0.044 ----- 0.340 RESID 91 (A): -1.465 ----- ----- 0.140 ----- -0.235 RESID 92 (G): -2.195 ----- ----- -0.221 ----- -0.665 RESID 93 (G): -1.598 ----- ----- -1.002 ----- -0.688 RESID 94 (V): -1.473 ----- ----- 0.538 ----- -0.200 RESID 95 (T): 3.742 ----- ----- 0.146 ----- 0.129 RESID 96 (G): 1.728 ----- ----- -0.234 ----- 0.195 RESID 97 (K): -0.916 ----- ----- -1.161 ----- -0.165 RESID 98 (G): 1.725 ----- ----- 0.230 ----- 0.439 RESID 99 (Q): 0.140 ----- ----- -0.538 ----- 0.007 RESID 100 (D): 0.650 ----- ----- 0.712 ----- 0.176 RESID 101 (G): -1.984 ----- ----- 0.128 ----- -0.266 RESID 102 (I): -2.363 ----- ----- 0.287 ----- -0.368 RESID 103 (G): -1.817 ----- ----- -0.886 ----- 0.042 RESID 104 (S): -3.445 ----- ----- 0.667 ----- -0.228 RESID 105 (K): 0.609 ----- ----- -0.417 ----- 0.661 RESID 106 (A): 0.492 ----- ----- -0.763 ----- -0.295 RESID 107 (E): -1.399 ----- ----- -1.427 ----- -0.411 RESID 108 (K): 3.217 ----- ----- 0.589 ----- 0.439 RESID 109 (T): 3.010 ----- ----- 1.201 ----- -0.185 RESID 110 (L): 0.485 ----- ----- -0.814 ----- 0.699 RESID 111 (G): -1.534 ----- ----- 0.547 ----- -0.193 RESID 112 (D): -3.382 ----- ----- -0.637 ----- 0.527 RESID 113 (F): -2.547 ----- ----- -0.191 ----- -0.354 RESID 114 (A): -1.000 ----- ----- 0.162 ----- -0.419 RESID 115 (A): -4.046 ----- ----- -0.558 ----- 0.073 RESID 116 (E): -6.245 ----- ----- -0.597 ----- 0.345 RESID 117 (Y): -2.846 ----- ----- -0.353 ----- -0.509 RESID 118 (A): -1.752 ----- ----- 0.580 ----- 0.590 RESID 119 (K): -2.288 ----- ----- -0.511 ----- -1.989 RESID 120 (S): 3.885 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.599 ----- ----- 0.154 ----- 1.112 RESID 123 (S): 3.775 ----- ----- -0.295 ----- 1.756 RESID 124 (T): 3.666 ----- ----- -0.151 ----- 0.790 RESID 125 (C): -0.069 ----- ----- -1.397 ----- -0.228 RESID 126 (K): 0.774 ----- ----- -1.359 ----- 0.626 RESID 127 (G): 4.138 ----- ----- -0.486 ----- 1.492 RESID 128 (C): 2.059 ----- ----- 0.771 ----- 0.411 RESID 129 (M): -0.144 ----- ----- -0.109 ----- -0.077 RESID 130 (E): -0.920 ----- ----- -1.166 ----- 0.825 RESID 131 (K): -3.271 ----- ----- -0.876 ----- 0.010 RESID 132 (I): -2.436 ----- ----- -0.525 ----- 0.150 RESID 133 (E): 1.751 ----- ----- 1.080 ----- 0.159 RESID 134 (K): -1.225 ----- ----- -0.134 ----- -0.324 RESID 135 (G): -1.333 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.680 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.439 ----- ----- 0.489 ----- 0.124 RESID 138 (R): -3.113 ----- ----- -0.989 ----- 0.370 RESID 139 (L): -0.137 ----- ----- -0.724 ----- 0.178 RESID 140 (S): 3.100 ----- ----- -2.714 ----- 0.538 RESID 141 (K): -5.886 ----- ----- 0.524 ----- -0.290 RESID 142 (K): 1.476 ----- ----- -2.817 ----- -0.217 RESID 143 (M): -2.344 ----- ----- 0.264 ----- 0.067 RESID 144 (V): 0.323 ----- ----- 0.462 ----- -0.316 RESID 145 (D): 4.415 ----- ----- -0.190 ----- 1.233 RESID 146 (P): ----- -0.164 ----- 0.006 ----- ----- RESID 147 (E): -1.252 ----- ----- -0.719 ----- -0.009 RESID 148 (K): -2.129 ----- ----- -0.069 ----- 0.423 RESID 149 (P): ----- -0.093 ----- 0.546 ----- ----- RESID 150 (Q): 3.339 ----- ----- -0.524 ----- 1.025 RESID 151 (L): -0.610 ----- ----- -1.274 ----- -0.301 RESID 152 (G): -1.259 ----- ----- -0.481 ----- 0.004 RESID 153 (M): -1.040 ----- ----- -0.670 ----- -0.027 RESID 154 (I): -4.120 ----- ----- -0.328 ----- -0.686 RESID 155 (D): -9.594 ----- ----- 1.279 ----- -0.633 RESID 156 (R): -0.688 ----- ----- -0.345 ----- -0.350 RESID 157 (W): -3.534 ----- ----- 0.330 ----- 0.280 RESID 158 (Y): 0.039 ----- ----- -1.477 ----- 0.653 RESID 159 (H): -0.818 ----- ----- 1.901 ----- 1.262 RESID 160 (P): ----- -0.102 ----- 1.409 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.617 ----- 0.593 RESID 162 (C): 0.575 ----- ----- -0.132 ----- -1.032 RESID 163 (F): 2.816 ----- ----- -0.934 ----- 0.019 RESID 164 (V): -3.720 ----- ----- 0.071 ----- -0.127 RESID 165 (K): -1.248 ----- ----- -0.588 ----- -0.452 RESID 166 (N): -0.058 ----- ----- -0.049 ----- -0.246 RESID 167 (R): -0.938 ----- ----- 0.364 ----- -0.391 RESID 168 (E): -1.013 ----- ----- -0.397 ----- -0.131 RESID 169 (E): 2.840 ----- ----- 0.411 ----- 0.056 RESID 170 (L): -0.737 ----- ----- 0.129 ----- 0.090 RESID 171 (G): 0.212 ----- ----- -0.335 ----- 0.020 RESID 172 (F): 2.434 ----- ----- 1.681 ----- -0.056 RESID 173 (R): 1.550 ----- ----- -0.848 ----- -1.660 RESID 174 (P): ----- -0.329 ----- -0.096 ----- ----- RESID 175 (E): -4.335 ----- ----- -0.166 ----- 0.307 RESID 176 (Y): 2.646 ----- ----- -5.620 ----- 0.427 RESID 177 (S): -4.321 ----- ----- -0.629 ----- -1.502 RESID 178 (A): -2.439 ----- ----- -1.402 ----- -0.089 RESID 179 (S): -4.708 ----- ----- -0.881 ----- -0.765 RESID 180 (Q): -0.934 ----- ----- 0.183 ----- 0.339 RESID 181 (L): -1.965 ----- ----- -0.133 ----- 0.159 RESID 182 (K): 3.403 ----- ----- 0.591 ----- 0.355 RESID 183 (G): -1.000 ----- ----- -0.489 ----- 0.222 RESID 184 (F): -0.476 ----- ----- -0.384 ----- -0.022 RESID 185 (S): -6.874 ----- ----- -0.844 ----- -0.446 RESID 186 (L): -1.131 ----- ----- 0.247 ----- 0.014 RESID 187 (L): -1.279 ----- ----- 0.369 ----- -0.152 RESID 188 (A): -1.799 ----- ----- -0.397 ----- 0.348 RESID 189 (T): 1.127 ----- ----- -0.270 ----- 0.313 RESID 190 (E): -1.768 ----- ----- -0.350 ----- 0.852 RESID 191 (D): -0.697 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.822 ----- ----- 0.374 ----- 0.341 RESID 193 (E): -3.884 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.706 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.840 ----- ----- -0.588 ----- 0.359 RESID 196 (K): -0.349 ----- ----- -0.157 ----- 0.258 RESID 197 (K): -3.691 ----- ----- -0.928 ----- -0.508 RESID 198 (Q): -1.342 ----- ----- 0.031 ----- -0.376 RESID 199 (L): -4.628 ----- ----- -0.720 ----- -0.262 RESID 200 (P): ----- ----- ----- 0.171 ----- ----- RESID 201 (G): 1.564 ----- ----- -0.192 ----- 0.273 RESID 202 (V): 3.544 ----- ----- -2.549 ----- -0.206 RESID 203 (K): 4.176 ----- ----- -0.343 ----- 0.671 RESID 204 (S): -3.189 ----- ----- -1.539 ----- -0.298 RESID 205 (E): -6.048 ----- ----- 0.935 ----- -0.320 RESID 206 (G): -0.951 ----- ----- -0.220 ----- 0.694 RESID 207 (K): -0.039 ----- ----- -0.289 ----- 0.244 RESID 208 (R): 1.517 ----- ----- -1.018 ----- -0.056 RESID 209 (K): -3.916 ----- ----- -1.240 ----- -0.202 RESID 210 (G): 3.519 ----- ----- -0.698 ----- 0.322 RESID 211 (D): 3.661 ----- ----- -1.676 ----- -0.425 RESID 212 (E): 1.501 ----- ----- 0.932 ----- 0.451 RESID 213 (V): -2.539 ----- ----- -1.399 ----- 0.389 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 199 Average Difference: 0.856 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 4 Average Difference: 0.172 +/- 0.109 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: 1.003 ppm Count: 209 Average Difference: 0.393 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 199 Average Difference: -0.046 +/- 0.529 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.032 -0.983 RESID 4 (S): N 117.200 117.200 117.502 -0.302 RESID 4 (S): CA 58.033 58.033 57.728 0.305 RESID 4 (S): H 8.517 8.517 8.232 0.285 RESID 5 (S): N 117.200 117.200 117.170 0.030 RESID 5 (S): CA 57.862 57.862 57.980 -0.118 RESID 5 (S): H 8.360 8.360 8.304 0.056 RESID 6 (D): N 122.367 122.367 122.300 0.067 RESID 6 (D): CA 53.834 53.834 53.841 -0.007 RESID 6 (D): H 8.319 8.319 8.614 -0.295 RESID 7 (K): N 120.499 120.499 120.472 0.027 RESID 7 (K): CA 55.812 55.812 56.248 -0.436 RESID 7 (K): H 8.147 8.147 7.766 0.381 RESID 8 (L): N 123.053 123.053 122.007 1.046 RESID 8 (L): CA 55.461 55.461 54.820 0.641 RESID 8 (L): H 8.763 8.763 8.757 0.006 RESID 9 (Y): N 110.539 110.539 116.724 -6.185 RESID 9 (Y): CA 53.925 53.925 56.399 -2.474 RESID 9 (Y): H 6.704 6.704 7.444 -0.740 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.754 -0.670 RESID 10 (R): H 8.290 8.290 8.814 -0.524 RESID 11 (V): N 122.794 122.794 124.645 -1.851 RESID 11 (V): CA 58.094 58.094 59.642 -1.548 RESID 11 (V): H 8.878 8.878 8.772 0.106 RESID 12 (E): N 119.267 119.267 124.220 -4.953 RESID 12 (E): CA 54.241 54.241 54.756 -0.515 RESID 12 (E): H 8.395 8.395 8.367 0.028 RESID 13 (Y): N 118.383 118.383 120.274 -1.891 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.357 -0.559 RESID 14 (A): N 125.582 125.582 127.347 -1.765 RESID 14 (A): CA 53.921 53.921 53.048 0.873 RESID 14 (A): H 9.433 9.433 8.786 0.647 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.683 2.295 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.277 -0.097 RESID 18 (R): H 8.473 8.473 7.571 0.902 RESID 19 (A): N 123.894 123.894 122.937 0.957 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.971 -1.279 RESID 20 (S): CA 56.681 56.681 56.602 0.079 RESID 20 (S): H 8.589 8.589 8.299 0.290 RESID 21 (C): N 125.273 125.273 125.225 0.048 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.218 -1.031 RESID 22 (K): CA 55.880 55.880 57.597 -1.717 RESID 22 (K): H 8.556 8.556 8.151 0.405 RESID 23 (K): N 121.212 121.212 119.140 2.072 RESID 23 (K): CA 57.076 57.076 58.068 -0.992 RESID 23 (K): H 8.954 8.954 7.882 1.072 RESID 24 (C): N 116.990 116.990 116.897 0.093 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.145 0.014 RESID 25 (S): N 116.069 116.069 113.934 2.135 RESID 25 (S): CA 61.034 61.034 60.218 0.816 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.487 -1.887 RESID 26 (E): CA 55.136 55.136 56.774 -1.638 RESID 26 (E): H 8.249 8.249 7.558 0.692 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.778 0.056 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.542 3.053 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.181 0.398 RESID 30 (K): N 125.063 125.063 123.399 1.664 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.027 -0.007 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.680 1.066 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.534 -2.437 RESID 33 (L): CA 55.794 55.794 55.416 0.378 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.080 -0.584 RESID 34 (R): H 9.076 9.076 8.589 0.487 RESID 35 (M): N 118.607 118.607 119.340 -0.733 RESID 35 (M): CA 53.003 53.003 54.376 -1.373 RESID 35 (M): H 8.521 8.521 8.646 -0.125 RESID 36 (A): N 123.494 123.494 122.040 1.454 RESID 36 (A): CA 49.299 49.299 50.040 -0.741 RESID 36 (A): H 9.440 9.440 8.805 0.635 RESID 37 (I): N 116.136 116.136 121.925 -5.789 RESID 37 (I): CA 59.805 59.805 59.555 0.250 RESID 37 (I): H 7.849 7.849 8.018 -0.169 RESID 38 (M): N 125.094 125.094 129.352 -4.258 RESID 38 (M): CA 52.292 52.292 55.426 -3.134 RESID 38 (M): H 8.242 8.242 8.527 -0.285 RESID 39 (V): N 121.400 121.400 116.507 4.893 RESID 39 (V): CA 59.383 59.383 59.177 0.206 RESID 39 (V): H 8.523 8.523 8.073 0.450 RESID 40 (Q): N 123.935 123.935 125.918 -1.983 RESID 40 (Q): CA 55.578 55.578 55.714 -0.136 RESID 40 (Q): H 8.402 8.402 8.683 -0.281 RESID 42 (P): CA 62.881 62.881 64.792 -1.911 RESID 43 (M): N 116.094 116.094 115.890 0.204 RESID 43 (M): CA 55.596 55.596 55.591 0.005 RESID 43 (M): H 8.014 8.014 7.780 0.234 RESID 44 (F): N 115.285 115.285 114.091 1.194 RESID 44 (F): CA 54.826 54.826 55.886 -1.060 RESID 44 (F): H 7.038 7.038 7.008 0.030 RESID 45 (D): N 118.794 118.794 122.210 -3.416 RESID 45 (D): CA 53.162 53.162 54.932 -1.770 RESID 45 (D): H 8.373 8.373 8.628 -0.255 RESID 46 (G): N 110.990 110.990 110.179 0.811 RESID 46 (G): CA 44.234 44.234 44.918 -0.684 RESID 46 (G): H 7.382 7.382 8.040 -0.658 RESID 47 (K): N 116.894 116.894 120.777 -3.883 RESID 47 (K): CA 54.030 54.030 55.391 -1.361 RESID 47 (K): H 8.049 8.049 8.280 -0.231 RESID 48 (V): N 116.436 116.436 124.367 -7.931 RESID 48 (V): CA 56.703 56.703 59.026 -2.324 RESID 48 (V): H 8.920 8.920 8.655 0.265 RESID 49 (P): CA 61.596 61.596 61.406 0.190 RESID 50 (H): N 124.294 124.294 123.083 1.211 RESID 50 (H): CA 53.907 53.907 55.078 -1.171 RESID 50 (H): H 8.678 8.678 7.606 1.072 RESID 51 (W): N 121.479 121.479 124.421 -2.942 RESID 51 (W): CA 57.129 57.129 56.805 0.324 RESID 51 (W): H 8.756 8.756 8.168 0.588 RESID 52 (Y): N 114.163 114.163 115.641 -1.478 RESID 52 (Y): CA 56.066 56.066 57.390 -1.324 RESID 52 (Y): H 9.313 9.313 9.191 0.122 RESID 53 (H): N 118.763 118.763 120.700 -1.937 RESID 53 (H): CA 59.604 59.604 58.164 1.440 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.320 -1.282 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.293 0.208 RESID 55 (S): N 108.978 108.978 114.959 -5.981 RESID 55 (S): CA 61.219 61.219 61.685 -0.466 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.586 -1.847 RESID 56 (C): CA 62.790 62.790 62.281 0.509 RESID 56 (C): H 7.016 7.016 8.311 -1.295 RESID 57 (F): N 117.761 117.761 121.684 -3.923 RESID 57 (F): CA 60.929 60.929 61.663 -0.734 RESID 57 (F): H 8.017 8.017 8.148 -0.131 RESID 58 (W): N 114.702 114.702 114.118 0.584 RESID 58 (W): CA 56.453 56.453 58.015 -1.562 RESID 58 (W): H 6.496 6.496 7.521 -1.025 RESID 59 (K): N 117.393 117.393 117.500 -0.107 RESID 59 (K): CA 56.514 56.514 57.762 -1.248 RESID 59 (K): H 7.539 7.539 7.636 -0.097 RESID 60 (V): N 114.682 114.682 117.850 -3.168 RESID 60 (V): CA 62.105 62.105 62.671 -0.566 RESID 60 (V): H 7.072 7.072 7.407 -0.335 RESID 61 (G): N 105.827 105.827 106.997 -1.170 RESID 61 (G): CA 45.394 45.394 44.459 0.935 RESID 61 (G): H 7.428 7.428 7.356 0.072 RESID 62 (H): N 119.294 119.294 120.982 -1.688 RESID 62 (H): CA 55.540 55.540 55.801 -0.261 RESID 62 (H): H 7.560 7.560 7.291 0.269 RESID 63 (S): N 116.800 116.800 117.161 -0.361 RESID 63 (S): CA 57.052 57.052 56.991 0.061 RESID 63 (S): H 8.374 8.374 8.403 -0.029 RESID 64 (I): N 125.724 125.724 123.513 2.211 RESID 64 (I): CA 60.192 60.192 61.557 -1.365 RESID 64 (I): H 8.765 8.765 8.710 0.055 RESID 65 (R): N 126.352 126.352 126.338 0.014 RESID 65 (R): CA 56.787 56.787 56.318 0.469 RESID 65 (R): H 8.989 8.989 8.902 0.087 RESID 66 (H): N 115.852 115.852 116.837 -0.985 RESID 66 (H): CA 51.801 51.801 52.666 -0.865 RESID 66 (H): H 8.828 8.828 7.848 0.980 RESID 67 (P): CA 65.218 65.218 65.306 -0.088 RESID 68 (D): N 110.757 110.757 116.357 -5.600 RESID 68 (D): CA 54.924 54.924 56.327 -1.403 RESID 68 (D): H 8.534 8.534 8.351 0.183 RESID 69 (V): N 114.622 114.622 113.406 1.216 RESID 69 (V): CA 62.228 62.228 63.249 -1.021 RESID 69 (V): H 7.165 7.165 7.206 -0.041 RESID 70 (E): N 115.759 115.759 118.384 -2.625 RESID 70 (E): CA 57.436 57.436 57.504 -0.068 RESID 70 (E): H 7.841 7.841 7.819 0.022 RESID 71 (V): N 117.015 117.015 118.896 -1.881 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.654 2.778 RESID 72 (D): CA 55.707 55.707 55.197 0.510 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.497 -0.551 RESID 73 (G): CA 44.920 44.920 46.133 -1.213 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.144 -0.611 RESID 74 (F): CA 62.193 62.193 61.705 0.488 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.692 -3.538 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.839 -0.153 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.301 -0.314 RESID 76 (E): H 7.404 7.404 7.529 -0.125 RESID 77 (L): N 118.235 118.235 119.920 -1.685 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.427 0.191 RESID 79 (W): N 124.564 124.564 124.716 -0.152 RESID 79 (W): CA 61.693 61.693 60.925 0.768 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.820 -0.335 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.126 2.150 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.772 -0.599 RESID 85 (V): H 8.460 8.460 8.169 0.291 RESID 86 (K): N 118.221 118.221 120.471 -2.250 RESID 86 (K): CA 60.312 60.312 60.247 0.065 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.211 -1.689 RESID 87 (K): CA 58.507 58.507 59.521 -1.014 RESID 87 (K): H 8.643 8.643 8.291 0.352 RESID 88 (T): N 116.017 116.017 115.855 0.162 RESID 88 (T): CA 66.081 66.081 65.872 0.209 RESID 88 (T): H 7.837 7.837 8.096 -0.259 RESID 89 (A): N 123.210 123.210 121.610 1.600 RESID 89 (A): CA 54.197 54.197 54.203 -0.006 RESID 89 (A): H 7.830 7.830 7.607 0.223 RESID 90 (E): N 116.765 116.765 117.941 -1.176 RESID 90 (E): CA 57.866 57.866 58.301 -0.435 RESID 90 (E): H 7.712 7.712 7.452 0.260 RESID 91 (A): N 120.568 120.568 121.229 -0.661 RESID 91 (A): CA 52.512 52.512 52.941 -0.429 RESID 91 (A): H 7.473 7.473 7.688 -0.215 RESID 92 (G): N 106.372 106.372 105.953 0.419 RESID 92 (G): CA 45.200 45.200 45.270 -0.070 RESID 92 (G): H 7.896 7.896 8.592 -0.696 RESID 93 (G): N 106.355 106.355 108.544 -2.189 RESID 93 (G): CA 44.404 44.404 44.646 -0.242 RESID 93 (G): H 7.772 7.772 7.618 0.154 RESID 94 (V): N 118.147 118.147 121.690 -3.543 RESID 94 (V): CA 61.921 61.921 60.939 0.982 RESID 94 (V): H 7.838 7.838 8.198 -0.360 RESID 95 (T): N 116.905 116.905 115.339 1.566 RESID 95 (T): CA 61.544 61.544 61.366 0.178 RESID 95 (T): H 8.147 8.147 8.228 -0.081 RESID 96 (G): N 110.815 110.815 109.506 1.309 RESID 96 (G): CA 44.858 44.858 44.840 0.019 RESID 96 (G): H 8.318 8.318 8.496 -0.178 RESID 97 (K): N 120.781 120.781 120.364 0.417 RESID 97 (K): CA 55.966 55.966 55.528 0.438 RESID 97 (K): H 8.245 8.245 7.959 0.286 RESID 98 (G): N 109.911 109.911 109.129 0.782 RESID 98 (G): CA 45.016 45.016 46.005 -0.989 RESID 98 (G): H 8.485 8.485 8.356 0.129 RESID 99 (Q): N 119.745 119.745 118.875 0.870 RESID 99 (Q): CA 55.478 55.478 55.877 -0.399 RESID 99 (Q): H 8.291 8.291 8.596 -0.305 RESID 100 (D): N 120.767 120.767 117.339 3.428 RESID 100 (D): CA 54.258 54.258 52.842 1.416 RESID 100 (D): H 8.372 8.372 8.191 0.181 RESID 101 (G): N 108.642 108.642 107.717 0.925 RESID 101 (G): CA 45.087 45.087 45.019 0.068 RESID 101 (G): H 8.273 8.273 8.641 -0.368 RESID 102 (I): N 119.653 119.653 120.474 -0.821 RESID 102 (I): CA 61.114 61.114 61.337 -0.223 RESID 102 (I): H 7.990 7.990 8.586 -0.596 RESID 103 (G): N 112.288 112.288 116.271 -3.983 RESID 103 (G): CA 44.990 44.990 44.892 0.098 RESID 103 (G): H 8.517 8.517 8.326 0.191 RESID 104 (S): N 115.552 115.552 115.740 -0.188 RESID 104 (S): CA 58.120 58.120 57.750 0.370 RESID 104 (S): H 8.163 8.163 8.044 0.119 RESID 105 (K): N 122.601 122.601 121.909 0.692 RESID 105 (K): CA 56.058 56.058 56.136 -0.078 RESID 105 (K): H 8.337 8.337 8.519 -0.182 RESID 106 (A): N 124.219 124.219 125.033 -0.814 RESID 106 (A): CA 52.213 52.213 51.730 0.483 RESID 106 (A): H 8.153 8.153 7.808 0.345 RESID 107 (E): N 119.472 119.472 121.561 -2.089 RESID 107 (E): CA 55.794 55.794 56.804 -1.010 RESID 107 (E): H 8.239 8.239 8.445 -0.206 RESID 108 (K): N 123.677 123.677 126.230 -2.553 RESID 108 (K): CA 56.383 56.383 56.209 0.174 RESID 108 (K): H 8.605 8.605 8.494 0.111 RESID 109 (T): N 115.958 115.958 114.824 1.134 RESID 109 (T): CA 62.041 62.041 61.866 0.175 RESID 109 (T): H 8.021 8.021 7.934 0.087 RESID 110 (L): N 127.056 127.056 125.796 1.260 RESID 110 (L): CA 54.258 54.258 55.568 -1.310 RESID 110 (L): H 8.920 8.920 8.476 0.444 RESID 111 (G): N 106.863 106.863 107.444 -0.581 RESID 111 (G): CA 45.622 45.622 45.139 0.483 RESID 111 (G): H 8.418 8.418 8.587 -0.169 RESID 112 (D): N 115.365 115.365 116.610 -1.245 RESID 112 (D): CA 53.565 53.565 53.532 0.032 RESID 112 (D): H 8.680 8.680 8.004 0.676 RESID 113 (F): N 115.749 115.749 119.577 -3.828 RESID 113 (F): CA 56.112 56.112 56.484 -0.372 RESID 113 (F): H 7.232 7.232 7.513 -0.281 RESID 114 (A): N 123.603 123.603 125.047 -1.444 RESID 114 (A): CA 50.537 50.537 50.366 0.171 RESID 114 (A): H 8.392 8.392 8.871 -0.479 RESID 115 (A): N 118.473 118.473 122.524 -4.051 RESID 115 (A): CA 50.203 50.203 50.756 -0.553 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.088 -6.241 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.141 -2.842 RESID 117 (Y): CA 57.752 57.752 58.104 -0.352 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.346 -1.760 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.462 3.888 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.217 3.777 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.739 3.655 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.898 0.787 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.589 -1.392 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.609 0.785 RESID 126 (K): CA 55.136 55.136 56.502 -1.367 RESID 126 (K): H 8.638 8.638 8.117 0.521 RESID 127 (G): N 111.594 111.594 107.456 4.138 RESID 127 (G): CA 45.534 45.534 46.023 -0.488 RESID 127 (G): H 9.154 9.154 7.666 1.488 RESID 128 (C): N 119.591 119.591 117.535 2.056 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.984 -0.921 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.894 -0.880 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.672 -2.431 RESID 132 (I): CA 60.376 60.376 60.897 -0.521 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.187 1.743 RESID 133 (E): CA 56.198 56.198 55.120 1.078 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.430 -1.219 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.887 -2.688 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.099 -0.463 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.597 -3.127 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.765 -0.150 RESID 139 (L): CA 52.424 52.424 53.153 -0.729 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.737 3.029 RESID 140 (S): CA 54.504 54.504 57.279 -2.775 RESID 140 (S): H 9.278 9.278 8.783 0.495 RESID 141 (K): N 118.714 118.714 123.818 -5.104 RESID 141 (K): CA 54.680 54.680 54.435 0.245 RESID 141 (K): H 7.840 7.840 8.301 -0.461 RESID 142 (K): N 126.494 126.494 128.469 -1.975 RESID 142 (K): CA 54.522 54.522 57.650 -3.128 RESID 142 (K): H 8.063 8.063 8.572 -0.509 RESID 143 (M): N 119.894 119.894 124.653 -4.759 RESID 143 (M): CA 54.675 54.675 54.745 -0.070 RESID 143 (M): H 8.804 8.804 8.673 0.131 RESID 144 (V): N 122.028 122.028 122.014 0.014 RESID 144 (V): CA 61.645 61.645 60.928 0.717 RESID 144 (V): H 8.193 8.193 8.571 -0.378 RESID 145 (D): N 131.694 131.694 128.013 3.681 RESID 145 (D): CA 50.326 50.326 51.898 -1.572 RESID 145 (D): H 9.811 9.811 8.665 1.146 RESID 146 (P): HA 4.108 4.108 4.257 -0.149 RESID 146 (P): CA 64.107 64.107 64.375 -0.268 RESID 147 (E): N 115.294 115.294 116.274 -0.980 RESID 147 (E): CA 56.541 56.541 57.478 -0.937 RESID 147 (E): H 8.320 8.320 8.602 -0.282 RESID 148 (K): N 117.929 117.929 119.032 -1.103 RESID 148 (K): CA 53.097 53.097 53.706 -0.610 RESID 148 (K): H 7.660 7.660 7.260 0.400 RESID 149 (P): HA 4.233 4.233 4.394 -0.161 RESID 149 (P): CA 64.886 64.886 64.496 0.390 RESID 150 (Q): N 119.531 119.531 115.651 3.880 RESID 150 (Q): CA 56.883 56.883 57.901 -1.018 RESID 150 (Q): H 9.378 9.378 8.426 0.952 RESID 151 (L): N 117.441 117.441 118.217 -0.776 RESID 151 (L): CA 54.333 54.333 55.719 -1.387 RESID 151 (L): H 7.142 7.142 7.406 -0.264 RESID 152 (G): N 103.991 103.991 105.485 -1.494 RESID 152 (G): CA 44.272 44.272 44.784 -0.512 RESID 152 (G): H 7.441 7.441 7.371 0.070 RESID 153 (M): N 120.094 120.094 122.385 -2.291 RESID 153 (M): CA 55.456 55.456 55.983 -0.526 RESID 153 (M): H 8.224 8.224 8.290 -0.066 RESID 154 (I): N 121.419 121.419 125.218 -3.799 RESID 154 (I): CA 58.867 58.867 59.016 -0.149 RESID 154 (I): H 8.168 8.168 8.901 -0.733 RESID 155 (D): N 118.739 118.739 128.325 -9.586 RESID 155 (D): CA 55.803 55.803 54.528 1.275 RESID 155 (D): H 7.966 7.966 8.601 -0.635 RESID 156 (R): N 123.603 123.603 124.315 -0.712 RESID 156 (R): CA 54.689 54.689 55.037 -0.348 RESID 156 (R): H 7.803 7.803 8.176 -0.373 RESID 157 (W): N 122.394 122.394 125.933 -3.539 RESID 157 (W): CA 56.769 56.769 56.454 0.315 RESID 157 (W): H 8.527 8.527 8.254 0.273 RESID 158 (Y): N 114.400 114.400 114.361 0.039 RESID 158 (Y): CA 56.389 56.389 57.870 -1.481 RESID 158 (Y): H 9.752 9.752 9.104 0.648 RESID 159 (H): N 120.603 120.603 121.418 -0.815 RESID 159 (H): CA 57.330 57.330 55.442 1.888 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.188 -0.092 RESID 160 (P): CA 67.118 67.118 65.704 1.415 RESID 161 (G): N 102.275 102.275 107.726 -5.451 RESID 161 (G): CA 46.543 46.543 47.158 -0.616 RESID 161 (G): H 9.233 9.233 8.635 0.598 RESID 162 (C): N 122.207 122.207 121.630 0.577 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.008 2.827 RESID 163 (F): CA 60.820 60.820 61.741 -0.921 RESID 163 (F): H 8.659 8.659 8.636 0.023 RESID 164 (V): N 115.858 115.858 119.572 -3.714 RESID 164 (V): CA 66.673 66.673 66.583 0.090 RESID 164 (V): H 8.235 8.235 8.349 -0.114 RESID 165 (K): N 118.473 118.473 119.719 -1.246 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.957 -0.446 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.678 -0.043 RESID 166 (N): H 7.171 7.171 7.412 -0.241 RESID 167 (R): N 119.145 119.145 120.076 -0.931 RESID 167 (R): CA 60.481 60.481 60.106 0.375 RESID 167 (R): H 7.119 7.119 7.501 -0.382 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.505 -0.403 RESID 168 (E): H 8.424 8.424 8.552 -0.128 RESID 169 (E): N 122.739 122.739 119.905 2.834 RESID 169 (E): CA 58.892 58.892 58.483 0.409 RESID 169 (E): H 8.395 8.395 8.340 0.055 RESID 170 (L): N 115.955 115.955 116.659 -0.704 RESID 170 (L): CA 54.925 54.925 54.766 0.159 RESID 170 (L): H 7.761 7.761 7.680 0.081 RESID 171 (G): N 106.618 106.618 105.529 1.089 RESID 171 (G): CA 45.188 45.188 45.484 -0.296 RESID 171 (G): H 7.734 7.734 7.606 0.128 RESID 172 (F): N 123.738 123.738 121.867 1.871 RESID 172 (F): CA 57.734 57.734 56.434 1.300 RESID 172 (F): H 8.125 8.125 8.289 -0.164 RESID 173 (R): N 126.794 126.794 125.303 1.491 RESID 173 (R): CA 55.154 55.154 56.039 -0.885 RESID 173 (R): H 5.925 5.925 7.674 -1.749 RESID 174 (P): HA 4.175 4.175 4.510 -0.335 RESID 174 (P): CA 65.163 65.163 65.256 -0.093 RESID 175 (E): N 112.619 112.619 116.951 -4.332 RESID 175 (E): CA 56.944 56.944 56.911 0.033 RESID 175 (E): H 8.966 8.966 8.624 0.342 RESID 176 (Y): N 122.386 122.386 119.478 2.908 RESID 176 (Y): CA 52.993 52.993 58.821 -5.827 RESID 176 (Y): H 7.514 7.514 7.093 0.421 RESID 177 (S): N 112.252 112.252 116.591 -4.339 RESID 177 (S): CA 55.415 55.415 56.039 -0.624 RESID 177 (S): H 8.126 8.126 9.631 -1.505 RESID 178 (A): N 121.897 121.897 124.334 -2.437 RESID 178 (A): CA 53.959 53.959 55.347 -1.388 RESID 178 (A): H 8.449 8.449 8.532 -0.083 RESID 179 (S): N 106.363 106.363 111.313 -4.950 RESID 179 (S): CA 58.892 58.892 59.942 -1.050 RESID 179 (S): H 7.450 7.450 8.199 -0.749 RESID 180 (Q): N 118.340 118.340 119.473 -1.133 RESID 180 (Q): CA 55.953 55.953 55.570 0.383 RESID 180 (Q): H 7.598 7.598 7.271 0.327 RESID 181 (L): N 119.508 119.508 121.497 -1.989 RESID 181 (L): CA 55.136 55.136 55.269 -0.133 RESID 181 (L): H 7.652 7.652 7.490 0.162 RESID 182 (K): N 128.519 128.519 125.102 3.417 RESID 182 (K): CA 58.640 58.640 58.051 0.589 RESID 182 (K): H 9.088 9.088 8.790 0.298 RESID 183 (G): N 113.965 113.965 114.953 -0.988 RESID 183 (G): CA 44.902 44.902 45.393 -0.491 RESID 183 (G): H 8.929 8.929 8.704 0.225 RESID 184 (F): N 122.827 122.827 123.280 -0.453 RESID 184 (F): CA 61.614 61.614 61.937 -0.323 RESID 184 (F): H 8.162 8.162 8.174 -0.012 RESID 185 (S): N 107.653 107.653 114.645 -6.992 RESID 185 (S): CA 60.578 60.578 61.555 -0.977 RESID 185 (S): H 8.495 8.495 8.920 -0.425 RESID 186 (L): N 119.838 119.838 120.912 -1.074 RESID 186 (L): CA 54.698 54.698 54.535 0.163 RESID 186 (L): H 7.401 7.401 7.384 0.017 RESID 187 (L): N 118.799 118.799 119.926 -1.127 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.372 -0.140 RESID 188 (A): N 122.252 122.252 124.061 -1.809 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.790 1.149 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.544 0.316 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.297 -0.292 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.708 0.379 RESID 192 (K): H 8.213 8.213 7.866 0.347 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.140 0.078 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.124 -0.313 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.844 -0.835 RESID 195 (L): CA 57.254 57.254 57.833 -0.579 RESID 195 (L): H 8.075 8.075 7.711 0.364 RESID 196 (K): N 118.919 118.919 119.255 -0.336 RESID 196 (K): CA 59.454 59.454 59.606 -0.152 RESID 196 (K): H 8.421 8.421 8.153 0.268 RESID 197 (K): N 115.298 115.298 118.982 -3.684 RESID 197 (K): CA 58.085 58.085 59.006 -0.921 RESID 197 (K): H 7.322 7.322 7.824 -0.502 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.243 0.038 RESID 198 (Q): H 7.315 7.315 7.683 -0.368 RESID 199 (L): N 117.828 117.828 122.468 -4.640 RESID 199 (L): CA 51.380 51.380 52.086 -0.706 RESID 199 (L): H 8.025 8.025 8.274 -0.249 RESID 200 (P): CA 63.527 63.527 64.110 -0.583 RESID 201 (G): N 108.409 108.409 107.484 0.925 RESID 201 (G): CA 44.297 44.297 45.726 -1.429 RESID 201 (G): H 8.370 8.370 8.289 0.081 RESID 202 (V): N 120.044 120.044 120.516 -0.472 RESID 202 (V): CA 61.298 61.298 60.389 0.909 RESID 202 (V): H 8.050 8.050 8.171 -0.121 RESID 203 (K): N 124.891 124.891 118.527 6.364 RESID 203 (K): CA 55.636 55.636 55.223 0.413 RESID 203 (K): H 8.350 8.350 8.259 0.091 RESID 204 (S): N 117.895 117.895 116.951 0.944 RESID 204 (S): CA 57.849 57.849 58.473 -0.624 RESID 204 (S): H 8.375 8.375 8.375 0.000 RESID 205 (E): N 123.136 123.136 121.948 1.188 RESID 205 (E): CA 56.237 56.237 56.704 -0.467 RESID 205 (E): H 8.516 8.516 7.994 0.522 RESID 206 (G): N 109.546 109.546 110.002 -0.456 RESID 206 (G): CA 44.867 44.867 45.053 -0.186 RESID 206 (G): H 8.378 8.378 8.063 0.315 RESID 207 (K): N 120.795 120.795 119.783 1.012 RESID 207 (K): CA 55.675 55.675 55.695 -0.020 RESID 207 (K): H 8.120 8.120 9.101 -0.981 RESID 208 (R): N 122.719 122.719 122.978 -0.259 RESID 208 (R): CA 55.610 55.610 55.379 0.231 RESID 208 (R): H 8.403 8.403 8.515 -0.112 RESID 209 (K): N 122.771 122.771 123.545 -0.774 RESID 209 (K): CA 56.294 56.294 56.290 0.004 RESID 209 (K): H 8.344 8.344 8.539 -0.195 RESID 210 (G): N 110.488 110.488 113.335 -2.847 RESID 210 (G): CA 45.060 45.060 44.944 0.116 RESID 210 (G): H 8.587 8.587 8.544 0.043 RESID 211 (D): N 120.011 120.011 119.664 0.347 RESID 211 (D): CA 53.933 53.933 53.840 0.093 RESID 211 (D): H 8.192 8.192 8.092 0.100 RESID 212 (E): N 120.328 120.328 118.891 1.437 RESID 212 (E): CA 56.435 56.435 55.945 0.490 RESID 212 (E): H 8.386 8.386 8.373 0.013 RESID 213 (V): N 119.504 119.504 119.721 -0.217 RESID 213 (V): CA 61.539 61.539 62.371 -0.832 RESID 213 (V): H 8.070 8.070 8.396 -0.326 N HA C CA CB H RESID 4 (S): -0.302 ----- ----- 0.305 ----- 0.285 RESID 5 (S): 0.030 ----- ----- -0.118 ----- 0.056 RESID 6 (D): 0.067 ----- ----- -0.007 ----- -0.295 RESID 7 (K): 0.027 ----- ----- -0.436 ----- 0.381 RESID 8 (L): 1.046 ----- ----- 0.641 ----- 0.006 RESID 9 (Y): -6.185 ----- ----- -2.474 ----- -0.740 RESID 10 (R): 0.282 ----- ----- -0.670 ----- -0.524 RESID 11 (V): -1.851 ----- ----- -1.548 ----- 0.106 RESID 12 (E): -4.953 ----- ----- -0.515 ----- 0.028 RESID 13 (Y): -1.891 ----- ----- -0.638 ----- -0.559 RESID 14 (A): -1.765 ----- ----- 0.873 ----- 0.647 RESID 15 (K): -1.794 ----- ----- -0.486 ----- -1.949 RESID 16 (S): 3.786 ----- ----- 0.039 ----- 0.313 RESID 17 (G): 2.295 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -4.665 ----- ----- -0.097 ----- 0.902 RESID 19 (A): 0.957 ----- ----- -0.514 ----- 0.706 RESID 20 (S): -1.279 ----- ----- 0.079 ----- 0.290 RESID 21 (C): 0.048 ----- ----- -1.774 ----- -0.679 RESID 22 (K): -1.031 ----- ----- -1.717 ----- 0.405 RESID 23 (K): 2.072 ----- ----- -0.992 ----- 1.072 RESID 24 (C): 0.093 ----- ----- 0.930 ----- 0.014 RESID 25 (S): 2.135 ----- ----- 0.816 ----- -0.184 RESID 26 (E): -1.887 ----- ----- -1.638 ----- 0.692 RESID 27 (S): 0.539 ----- ----- 0.056 ----- 0.059 RESID 28 (I): 3.053 ----- ----- -0.493 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.398 ----- ----- RESID 30 (K): 1.664 ----- ----- -0.185 ----- 0.424 RESID 31 (D): -0.007 ----- ----- 1.103 ----- 0.216 RESID 32 (S): 1.066 ----- ----- 0.072 ----- 0.135 RESID 33 (L): -2.437 ----- ----- 0.378 ----- 0.098 RESID 34 (R): 0.121 ----- ----- -0.584 ----- 0.487 RESID 35 (M): -0.733 ----- ----- -1.373 ----- -0.125 RESID 36 (A): 1.454 ----- ----- -0.741 ----- 0.635 RESID 37 (I): -5.789 ----- ----- 0.250 ----- -0.169 RESID 38 (M): -4.258 ----- ----- -3.134 ----- -0.285 RESID 39 (V): 4.893 ----- ----- 0.206 ----- 0.450 RESID 40 (Q): -1.983 ----- ----- -0.136 ----- -0.281 RESID 42 (P): ----- ----- ----- -1.911 ----- ----- RESID 43 (M): 0.204 ----- ----- 0.005 ----- 0.234 RESID 44 (F): 1.194 ----- ----- -1.060 ----- 0.030 RESID 45 (D): -3.416 ----- ----- -1.770 ----- -0.255 RESID 46 (G): 0.811 ----- ----- -0.684 ----- -0.658 RESID 47 (K): -3.883 ----- ----- -1.361 ----- -0.231 RESID 48 (V): -7.931 ----- ----- -2.324 ----- 0.265 RESID 49 (P): ----- ----- ----- 0.190 ----- ----- RESID 50 (H): 1.211 ----- ----- -1.171 ----- 1.072 RESID 51 (W): -2.942 ----- ----- 0.324 ----- 0.588 RESID 52 (Y): -1.478 ----- ----- -1.324 ----- 0.122 RESID 53 (H): -1.937 ----- ----- 1.440 ----- 0.419 RESID 54 (F): -1.282 ----- ----- 0.977 ----- 0.208 RESID 55 (S): -5.981 ----- ----- -0.466 ----- 0.517 RESID 56 (C): -1.847 ----- ----- 0.509 ----- -1.295 RESID 57 (F): -3.923 ----- ----- -0.734 ----- -0.131 RESID 58 (W): 0.584 ----- ----- -1.562 ----- -1.025 RESID 59 (K): -0.107 ----- ----- -1.248 ----- -0.097 RESID 60 (V): -3.168 ----- ----- -0.566 ----- -0.335 RESID 61 (G): -1.170 ----- ----- 0.935 ----- 0.072 RESID 62 (H): -1.688 ----- ----- -0.261 ----- 0.269 RESID 63 (S): -0.361 ----- ----- 0.061 ----- -0.029 RESID 64 (I): 2.211 ----- ----- -1.365 ----- 0.055 RESID 65 (R): 0.014 ----- ----- 0.469 ----- 0.087 RESID 66 (H): -0.985 ----- ----- -0.865 ----- 0.980 RESID 67 (P): ----- ----- ----- -0.088 ----- ----- RESID 68 (D): -5.600 ----- ----- -1.403 ----- 0.183 RESID 69 (V): 1.216 ----- ----- -1.021 ----- -0.041 RESID 70 (E): -2.625 ----- ----- -0.068 ----- 0.022 RESID 71 (V): -1.881 ----- ----- -0.801 ----- -0.095 RESID 72 (D): 2.778 ----- ----- 0.510 ----- 0.070 RESID 73 (G): -0.551 ----- ----- -1.213 ----- -0.082 RESID 74 (F): -0.611 ----- ----- 0.488 ----- -0.052 RESID 75 (S): -3.538 ----- ----- -0.484 ----- -0.153 RESID 76 (E): -1.135 ----- ----- -0.314 ----- -0.125 RESID 77 (L): -1.685 ----- ----- -0.928 ----- -0.226 RESID 78 (R): -0.738 ----- ----- 0.361 ----- 0.191 RESID 79 (W): -0.152 ----- ----- 0.768 ----- 0.050 RESID 80 (D): -0.335 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.964 ----- ----- -0.320 ----- -0.487 RESID 82 (Q): 2.150 ----- ----- 0.448 ----- 0.369 RESID 83 (Q): -3.901 ----- ----- -0.546 ----- -0.089 RESID 84 (K): -1.374 ----- ----- -0.718 ----- -0.544 RESID 85 (V): 2.060 ----- ----- -0.599 ----- 0.291 RESID 86 (K): -2.250 ----- ----- 0.065 ----- 0.250 RESID 87 (K): -1.689 ----- ----- -1.014 ----- 0.352 RESID 88 (T): 0.162 ----- ----- 0.209 ----- -0.259 RESID 89 (A): 1.600 ----- ----- -0.006 ----- 0.223 RESID 90 (E): -1.176 ----- ----- -0.435 ----- 0.260 RESID 91 (A): -0.661 ----- ----- -0.429 ----- -0.215 RESID 92 (G): 0.419 ----- ----- -0.070 ----- -0.696 RESID 93 (G): -2.189 ----- ----- -0.242 ----- 0.154 RESID 94 (V): -3.543 ----- ----- 0.982 ----- -0.360 RESID 95 (T): 1.566 ----- ----- 0.178 ----- -0.081 RESID 96 (G): 1.309 ----- ----- 0.019 ----- -0.178 RESID 97 (K): 0.417 ----- ----- 0.438 ----- 0.286 RESID 98 (G): 0.782 ----- ----- -0.989 ----- 0.129 RESID 99 (Q): 0.870 ----- ----- -0.399 ----- -0.305 RESID 100 (D): 3.428 ----- ----- 1.416 ----- 0.181 RESID 101 (G): 0.925 ----- ----- 0.068 ----- -0.368 RESID 102 (I): -0.821 ----- ----- -0.223 ----- -0.596 RESID 103 (G): -3.983 ----- ----- 0.098 ----- 0.191 RESID 104 (S): -0.188 ----- ----- 0.370 ----- 0.119 RESID 105 (K): 0.692 ----- ----- -0.078 ----- -0.182 RESID 106 (A): -0.814 ----- ----- 0.483 ----- 0.345 RESID 107 (E): -2.089 ----- ----- -1.010 ----- -0.206 RESID 108 (K): -2.553 ----- ----- 0.174 ----- 0.111 RESID 109 (T): 1.134 ----- ----- 0.175 ----- 0.087 RESID 110 (L): 1.260 ----- ----- -1.310 ----- 0.444 RESID 111 (G): -0.581 ----- ----- 0.483 ----- -0.169 RESID 112 (D): -1.245 ----- ----- 0.032 ----- 0.676 RESID 113 (F): -3.828 ----- ----- -0.372 ----- -0.281 RESID 114 (A): -1.444 ----- ----- 0.171 ----- -0.479 RESID 115 (A): -4.051 ----- ----- -0.553 ----- 0.074 RESID 116 (E): -6.241 ----- ----- -0.596 ----- 0.346 RESID 117 (Y): -2.842 ----- ----- -0.352 ----- -0.507 RESID 118 (A): -1.760 ----- ----- 0.584 ----- 0.590 RESID 119 (K): -2.287 ----- ----- -0.507 ----- -1.990 RESID 120 (S): 3.888 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.598 ----- ----- 0.154 ----- 1.112 RESID 123 (S): 3.777 ----- ----- -0.296 ----- 1.756 RESID 124 (T): 3.655 ----- ----- -0.156 ----- 0.787 RESID 125 (C): -0.073 ----- ----- -1.392 ----- -0.229 RESID 126 (K): 0.785 ----- ----- -1.367 ----- 0.521 RESID 127 (G): 4.138 ----- ----- -0.488 ----- 1.488 RESID 128 (C): 2.056 ----- ----- 0.771 ----- 0.409 RESID 129 (M): -0.141 ----- ----- -0.107 ----- -0.078 RESID 130 (E): -0.921 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.277 ----- ----- -0.880 ----- 0.010 RESID 132 (I): -2.431 ----- ----- -0.521 ----- 0.149 RESID 133 (E): 1.743 ----- ----- 1.078 ----- 0.157 RESID 134 (K): -1.219 ----- ----- -0.132 ----- -0.324 RESID 135 (G): -1.335 ----- ----- -0.016 ----- 0.012 RESID 136 (Q): -2.688 ----- ----- -1.711 ----- -0.193 RESID 137 (V): -0.463 ----- ----- 0.487 ----- 0.124 RESID 138 (R): -3.127 ----- ----- -0.987 ----- 0.373 RESID 139 (L): -0.150 ----- ----- -0.729 ----- 0.176 RESID 140 (S): 3.029 ----- ----- -2.775 ----- 0.495 RESID 141 (K): -5.104 ----- ----- 0.245 ----- -0.461 RESID 142 (K): -1.975 ----- ----- -3.128 ----- -0.509 RESID 143 (M): -4.759 ----- ----- -0.070 ----- 0.131 RESID 144 (V): 0.014 ----- ----- 0.717 ----- -0.378 RESID 145 (D): 3.681 ----- ----- -1.572 ----- 1.146 RESID 146 (P): ----- -0.149 ----- -0.268 ----- ----- RESID 147 (E): -0.980 ----- ----- -0.937 ----- -0.282 RESID 148 (K): -1.103 ----- ----- -0.610 ----- 0.400 RESID 149 (P): ----- -0.161 ----- 0.390 ----- ----- RESID 150 (Q): 3.880 ----- ----- -1.018 ----- 0.952 RESID 151 (L): -0.776 ----- ----- -1.387 ----- -0.264 RESID 152 (G): -1.494 ----- ----- -0.512 ----- 0.070 RESID 153 (M): -2.291 ----- ----- -0.526 ----- -0.066 RESID 154 (I): -3.799 ----- ----- -0.149 ----- -0.733 RESID 155 (D): -9.586 ----- ----- 1.275 ----- -0.635 RESID 156 (R): -0.712 ----- ----- -0.348 ----- -0.373 RESID 157 (W): -3.539 ----- ----- 0.315 ----- 0.273 RESID 158 (Y): 0.039 ----- ----- -1.481 ----- 0.648 RESID 159 (H): -0.815 ----- ----- 1.888 ----- 1.263 RESID 160 (P): ----- -0.092 ----- 1.415 ----- ----- RESID 161 (G): -5.451 ----- ----- -0.616 ----- 0.598 RESID 162 (C): 0.577 ----- ----- -0.130 ----- -1.030 RESID 163 (F): 2.827 ----- ----- -0.921 ----- 0.023 RESID 164 (V): -3.714 ----- ----- 0.090 ----- -0.114 RESID 165 (K): -1.246 ----- ----- -0.581 ----- -0.446 RESID 166 (N): -0.067 ----- ----- -0.043 ----- -0.241 RESID 167 (R): -0.931 ----- ----- 0.375 ----- -0.382 RESID 168 (E): -1.013 ----- ----- -0.403 ----- -0.128 RESID 169 (E): 2.834 ----- ----- 0.409 ----- 0.055 RESID 170 (L): -0.704 ----- ----- 0.159 ----- 0.081 RESID 171 (G): 1.089 ----- ----- -0.296 ----- 0.128 RESID 172 (F): 1.871 ----- ----- 1.300 ----- -0.164 RESID 173 (R): 1.491 ----- ----- -0.885 ----- -1.749 RESID 174 (P): ----- -0.335 ----- -0.093 ----- ----- RESID 175 (E): -4.332 ----- ----- 0.033 ----- 0.342 RESID 176 (Y): 2.908 ----- ----- -5.827 ----- 0.421 RESID 177 (S): -4.339 ----- ----- -0.624 ----- -1.505 RESID 178 (A): -2.437 ----- ----- -1.388 ----- -0.083 RESID 179 (S): -4.950 ----- ----- -1.050 ----- -0.749 RESID 180 (Q): -1.133 ----- ----- 0.383 ----- 0.327 RESID 181 (L): -1.989 ----- ----- -0.133 ----- 0.162 RESID 182 (K): 3.417 ----- ----- 0.589 ----- 0.298 RESID 183 (G): -0.988 ----- ----- -0.491 ----- 0.225 RESID 184 (F): -0.453 ----- ----- -0.323 ----- -0.012 RESID 185 (S): -6.992 ----- ----- -0.977 ----- -0.425 RESID 186 (L): -1.074 ----- ----- 0.163 ----- 0.017 RESID 187 (L): -1.127 ----- ----- 0.371 ----- -0.140 RESID 188 (A): -1.809 ----- ----- -0.397 ----- 0.354 RESID 189 (T): 1.149 ----- ----- -0.268 ----- 0.316 RESID 190 (E): -1.770 ----- ----- -0.349 ----- 0.854 RESID 191 (D): -0.694 ----- ----- -0.292 ----- -0.634 RESID 192 (K): 0.825 ----- ----- 0.379 ----- 0.347 RESID 193 (E): -3.881 ----- ----- -0.860 ----- 0.078 RESID 194 (A): -0.701 ----- ----- -0.313 ----- -0.070 RESID 195 (L): -0.835 ----- ----- -0.579 ----- 0.364 RESID 196 (K): -0.336 ----- ----- -0.152 ----- 0.268 RESID 197 (K): -3.684 ----- ----- -0.921 ----- -0.502 RESID 198 (Q): -1.346 ----- ----- 0.038 ----- -0.368 RESID 199 (L): -4.640 ----- ----- -0.706 ----- -0.249 RESID 200 (P): ----- ----- ----- -0.583 ----- ----- RESID 201 (G): 0.925 ----- ----- -1.429 ----- 0.081 RESID 202 (V): -0.472 ----- ----- 0.909 ----- -0.121 RESID 203 (K): 6.364 ----- ----- 0.413 ----- 0.091 RESID 204 (S): 0.944 ----- ----- -0.624 ----- 0.000 RESID 205 (E): 1.188 ----- ----- -0.467 ----- 0.522 RESID 206 (G): -0.456 ----- ----- -0.186 ----- 0.315 RESID 207 (K): 1.012 ----- ----- -0.020 ----- -0.981 RESID 208 (R): -0.259 ----- ----- 0.231 ----- -0.112 RESID 209 (K): -0.774 ----- ----- 0.004 ----- -0.195 RESID 210 (G): -2.847 ----- ----- 0.116 ----- 0.043 RESID 211 (D): 0.347 ----- ----- 0.093 ----- 0.100 RESID 212 (E): 1.437 ----- ----- 0.490 ----- 0.013 RESID 213 (V): -0.217 ----- ----- -0.832 ----- -0.326 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 199 Average Difference: 0.828 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 4 Average Difference: 0.184 +/- 0.105 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 209 Average Difference: 0.342 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.027 +/- 0.523 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.258 -0.209 RESID 4 (S): N 117.200 117.200 116.263 0.937 RESID 4 (S): CA 58.033 58.033 58.255 -0.222 RESID 4 (S): H 8.517 8.517 7.710 0.807 RESID 5 (S): N 117.200 117.200 116.358 0.842 RESID 5 (S): CA 57.862 57.862 59.031 -1.169 RESID 5 (S): H 8.360 8.360 8.674 -0.314 RESID 6 (D): N 122.367 122.367 120.624 1.743 RESID 6 (D): CA 53.834 53.834 54.129 -0.295 RESID 6 (D): H 8.319 8.319 8.447 -0.128 RESID 7 (K): N 120.499 120.499 120.045 0.454 RESID 7 (K): CA 55.812 55.812 56.531 -0.719 RESID 7 (K): H 8.147 8.147 7.842 0.305 RESID 8 (L): N 123.053 123.053 121.552 1.501 RESID 8 (L): CA 55.461 55.461 55.549 -0.088 RESID 8 (L): H 8.763 8.763 8.809 -0.046 RESID 9 (Y): N 110.539 110.539 115.904 -5.365 RESID 9 (Y): CA 53.925 53.925 56.245 -2.320 RESID 9 (Y): H 6.704 6.704 7.451 -0.747 RESID 10 (R): N 120.781 120.781 120.527 0.254 RESID 10 (R): CA 54.084 54.084 54.769 -0.685 RESID 10 (R): H 8.290 8.290 8.880 -0.590 RESID 11 (V): N 122.794 122.794 124.672 -1.878 RESID 11 (V): CA 58.094 58.094 59.654 -1.560 RESID 11 (V): H 8.878 8.878 8.792 0.086 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.766 -0.525 RESID 12 (E): H 8.395 8.395 8.378 0.017 RESID 13 (Y): N 118.383 118.383 120.286 -1.903 RESID 13 (Y): CA 56.812 56.812 57.452 -0.640 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.351 -1.769 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.681 2.297 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.278 -0.098 RESID 18 (R): H 8.473 8.473 7.569 0.904 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.216 -0.512 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.965 -1.273 RESID 20 (S): CA 56.681 56.681 56.592 0.089 RESID 20 (S): H 8.589 8.589 8.292 0.297 RESID 21 (C): N 125.273 125.273 125.202 0.071 RESID 21 (C): CA 57.694 57.694 59.443 -1.748 RESID 21 (C): H 8.043 8.043 8.706 -0.663 RESID 22 (K): N 128.187 128.187 129.177 -0.990 RESID 22 (K): CA 55.880 55.880 57.554 -1.674 RESID 22 (K): H 8.556 8.556 8.102 0.454 RESID 23 (K): N 121.212 121.212 119.096 2.116 RESID 23 (K): CA 57.076 57.076 58.029 -0.953 RESID 23 (K): H 8.954 8.954 7.836 1.118 RESID 24 (C): N 116.990 116.990 116.873 0.117 RESID 24 (C): CA 58.788 58.788 57.845 0.943 RESID 24 (C): H 8.159 8.159 8.119 0.040 RESID 25 (S): N 116.069 116.069 113.926 2.143 RESID 25 (S): CA 61.034 61.034 60.204 0.830 RESID 25 (S): H 8.079 8.079 8.243 -0.164 RESID 26 (E): N 120.600 120.600 122.470 -1.870 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.547 0.702 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.777 0.057 RESID 27 (S): H 8.712 8.712 8.649 0.063 RESID 28 (I): N 126.595 126.595 123.535 3.060 RESID 28 (I): CA 58.173 58.173 58.658 -0.485 RESID 28 (I): H 8.420 8.420 9.032 -0.612 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.402 1.661 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.011 0.009 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.913 0.218 RESID 32 (S): N 115.746 115.746 114.684 1.062 RESID 32 (S): CA 58.427 58.427 58.354 0.073 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.542 -2.445 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.463 0.125 RESID 34 (R): CA 53.495 53.495 54.082 -0.587 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.348 -0.741 RESID 35 (M): CA 53.003 53.003 54.393 -1.390 RESID 35 (M): H 8.521 8.521 8.643 -0.122 RESID 36 (A): N 123.494 123.494 122.131 1.363 RESID 36 (A): CA 49.299 49.299 50.122 -0.823 RESID 36 (A): H 9.440 9.440 8.856 0.584 RESID 37 (I): N 116.136 116.136 122.587 -6.451 RESID 37 (I): CA 59.805 59.805 59.415 0.390 RESID 37 (I): H 7.849 7.849 8.137 -0.288 RESID 38 (M): N 125.094 125.094 129.208 -4.114 RESID 38 (M): CA 52.292 52.292 56.725 -4.434 RESID 38 (M): H 8.242 8.242 8.502 -0.260 RESID 39 (V): N 121.400 121.400 116.115 5.285 RESID 39 (V): CA 59.383 59.383 59.378 0.005 RESID 39 (V): H 8.523 8.523 8.187 0.336 RESID 40 (Q): N 123.935 123.935 124.844 -0.909 RESID 40 (Q): CA 55.578 55.578 56.367 -0.790 RESID 40 (Q): H 8.402 8.402 8.592 -0.190 RESID 42 (P): CA 62.881 62.881 64.358 -1.477 RESID 43 (M): N 116.094 116.094 117.885 -1.791 RESID 43 (M): CA 55.596 55.596 55.264 0.333 RESID 43 (M): H 8.014 8.014 7.887 0.127 RESID 44 (F): N 115.285 115.285 114.972 0.313 RESID 44 (F): CA 54.826 54.826 55.148 -0.321 RESID 44 (F): H 7.038 7.038 7.018 0.020 RESID 45 (D): N 118.794 118.794 121.202 -2.408 RESID 45 (D): CA 53.162 53.162 54.606 -1.444 RESID 45 (D): H 8.373 8.373 8.615 -0.242 RESID 46 (G): N 110.990 110.990 109.324 1.666 RESID 46 (G): CA 44.234 44.234 44.639 -0.405 RESID 46 (G): H 7.382 7.382 8.128 -0.746 RESID 47 (K): N 116.894 116.894 122.064 -5.170 RESID 47 (K): CA 54.030 54.030 54.955 -0.925 RESID 47 (K): H 8.049 8.049 8.330 -0.281 RESID 48 (V): N 116.436 116.436 124.333 -7.897 RESID 48 (V): CA 56.703 56.703 59.040 -2.337 RESID 48 (V): H 8.920 8.920 8.694 0.226 RESID 49 (P): CA 61.596 61.596 61.406 0.191 RESID 50 (H): N 124.294 124.294 123.104 1.190 RESID 50 (H): CA 53.907 53.907 55.092 -1.185 RESID 50 (H): H 8.678 8.678 7.652 1.026 RESID 51 (W): N 121.479 121.479 124.416 -2.937 RESID 51 (W): CA 57.129 57.129 56.795 0.334 RESID 51 (W): H 8.756 8.756 8.163 0.593 RESID 52 (Y): N 114.163 114.163 115.606 -1.443 RESID 52 (Y): CA 56.066 56.066 57.347 -1.281 RESID 52 (Y): H 9.313 9.313 9.175 0.138 RESID 53 (H): N 118.763 118.763 120.674 -1.911 RESID 53 (H): CA 59.604 59.604 58.141 1.463 RESID 53 (H): H 8.838 8.838 8.387 0.451 RESID 54 (F): N 123.038 123.038 124.304 -1.266 RESID 54 (F): CA 63.458 63.458 62.468 0.990 RESID 54 (F): H 8.501 8.501 8.283 0.218 RESID 55 (S): N 108.978 108.978 114.940 -5.962 RESID 55 (S): CA 61.219 61.219 61.666 -0.447 RESID 55 (S): H 9.170 9.170 8.638 0.532 RESID 56 (C): N 119.739 119.739 121.562 -1.823 RESID 56 (C): CA 62.790 62.790 62.245 0.545 RESID 56 (C): H 7.016 7.016 8.284 -1.268 RESID 57 (F): N 117.761 117.761 121.776 -4.015 RESID 57 (F): CA 60.929 60.929 61.664 -0.735 RESID 57 (F): H 8.017 8.017 8.071 -0.054 RESID 58 (W): N 114.702 114.702 114.046 0.656 RESID 58 (W): CA 56.453 56.453 57.952 -1.499 RESID 58 (W): H 6.496 6.496 7.470 -0.974 RESID 59 (K): N 117.393 117.393 119.048 -1.655 RESID 59 (K): CA 56.514 56.514 57.650 -1.136 RESID 59 (K): H 7.539 7.539 7.606 -0.067 RESID 60 (V): N 114.682 114.682 113.877 0.805 RESID 60 (V): CA 62.105 62.105 62.335 -0.230 RESID 60 (V): H 7.072 7.072 7.359 -0.287 RESID 61 (G): N 105.827 105.827 108.161 -2.334 RESID 61 (G): CA 45.394 45.394 44.904 0.490 RESID 61 (G): H 7.428 7.428 7.607 -0.179 RESID 62 (H): N 119.294 119.294 121.095 -1.801 RESID 62 (H): CA 55.540 55.540 56.634 -1.094 RESID 62 (H): H 7.560 7.560 7.669 -0.109 RESID 63 (S): N 116.800 116.800 118.076 -1.276 RESID 63 (S): CA 57.052 57.052 57.303 -0.251 RESID 63 (S): H 8.374 8.374 8.327 0.047 RESID 64 (I): N 125.724 125.724 122.299 3.425 RESID 64 (I): CA 60.192 60.192 60.987 -0.795 RESID 64 (I): H 8.765 8.765 8.682 0.083 RESID 65 (R): N 126.352 126.352 125.330 1.022 RESID 65 (R): CA 56.787 56.787 56.381 0.406 RESID 65 (R): H 8.989 8.989 8.522 0.467 RESID 66 (H): N 115.852 115.852 117.236 -1.384 RESID 66 (H): CA 51.801 51.801 52.912 -1.111 RESID 66 (H): H 8.828 8.828 7.794 1.034 RESID 67 (P): CA 65.218 65.218 65.305 -0.087 RESID 68 (D): N 110.757 110.757 116.451 -5.694 RESID 68 (D): CA 54.924 54.924 56.395 -1.471 RESID 68 (D): H 8.534 8.534 8.359 0.175 RESID 69 (V): N 114.622 114.622 113.294 1.328 RESID 69 (V): CA 62.228 62.228 63.851 -1.623 RESID 69 (V): H 7.165 7.165 7.215 -0.050 RESID 70 (E): N 115.759 115.759 119.806 -4.047 RESID 70 (E): CA 57.436 57.436 57.916 -0.480 RESID 70 (E): H 7.841 7.841 7.983 -0.142 RESID 71 (V): N 117.015 117.015 118.860 -1.845 RESID 71 (V): CA 60.245 60.245 61.061 -0.816 RESID 71 (V): H 7.807 7.807 7.916 -0.109 RESID 72 (D): N 131.432 131.432 128.664 2.768 RESID 72 (D): CA 55.707 55.707 55.209 0.498 RESID 72 (D): H 9.015 9.015 8.965 0.050 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.143 -1.223 RESID 73 (G): H 8.675 8.675 8.765 -0.090 RESID 74 (F): N 122.533 122.533 123.156 -0.623 RESID 74 (F): CA 62.193 62.193 61.713 0.480 RESID 74 (F): H 7.634 7.634 7.697 -0.062 RESID 75 (S): N 109.154 109.154 112.697 -3.543 RESID 75 (S): CA 60.174 60.174 60.661 -0.487 RESID 75 (S): H 8.686 8.686 8.847 -0.161 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.298 -0.312 RESID 76 (E): H 7.404 7.404 7.535 -0.131 RESID 77 (L): N 118.235 118.235 119.922 -1.687 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.430 0.189 RESID 79 (W): N 124.564 124.564 124.727 -0.163 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.131 2.145 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.648 -3.905 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.128 -0.548 RESID 85 (V): N 121.053 121.053 118.999 2.054 RESID 85 (V): CA 67.173 67.173 67.779 -0.606 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.470 -2.249 RESID 86 (K): CA 60.312 60.312 60.241 0.071 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 118.933 -1.411 RESID 87 (K): CA 58.507 58.507 59.794 -1.287 RESID 87 (K): H 8.643 8.643 8.313 0.330 RESID 88 (T): N 116.017 116.017 116.646 -0.629 RESID 88 (T): CA 66.081 66.081 66.099 -0.018 RESID 88 (T): H 7.837 7.837 8.186 -0.349 RESID 89 (A): N 123.210 123.210 122.990 0.220 RESID 89 (A): CA 54.197 54.197 54.953 -0.756 RESID 89 (A): H 7.830 7.830 7.845 -0.015 RESID 90 (E): N 116.765 116.765 119.077 -2.312 RESID 90 (E): CA 57.866 57.866 58.681 -0.815 RESID 90 (E): H 7.712 7.712 7.457 0.255 RESID 91 (A): N 120.568 120.568 120.206 0.362 RESID 91 (A): CA 52.512 52.512 52.983 -0.471 RESID 91 (A): H 7.473 7.473 7.735 -0.262 RESID 92 (G): N 106.372 106.372 106.549 -0.177 RESID 92 (G): CA 45.200 45.200 46.125 -0.925 RESID 92 (G): H 7.896 7.896 7.197 0.699 RESID 93 (G): N 106.355 106.355 111.864 -5.509 RESID 93 (G): CA 44.404 44.404 44.367 0.036 RESID 93 (G): H 7.772 7.772 7.559 0.213 RESID 94 (V): N 118.147 118.147 124.797 -6.650 RESID 94 (V): CA 61.921 61.921 63.092 -1.171 RESID 94 (V): H 7.838 7.838 8.581 -0.743 RESID 95 (T): N 116.905 116.905 117.344 -0.439 RESID 95 (T): CA 61.544 61.544 61.929 -0.385 RESID 95 (T): H 8.147 8.147 8.303 -0.156 RESID 96 (G): N 110.815 110.815 111.072 -0.257 RESID 96 (G): CA 44.858 44.858 44.465 0.393 RESID 96 (G): H 8.318 8.318 8.186 0.132 RESID 97 (K): N 120.781 120.781 120.225 0.556 RESID 97 (K): CA 55.966 55.966 56.763 -0.797 RESID 97 (K): H 8.245 8.245 8.306 -0.061 RESID 98 (G): N 109.911 109.911 107.447 2.464 RESID 98 (G): CA 45.016 45.016 44.875 0.141 RESID 98 (G): H 8.485 8.485 7.710 0.775 RESID 99 (Q): N 119.745 119.745 118.538 1.207 RESID 99 (Q): CA 55.478 55.478 56.548 -1.070 RESID 99 (Q): H 8.291 8.291 8.315 -0.024 RESID 100 (D): N 120.767 120.767 117.820 2.947 RESID 100 (D): CA 54.258 54.258 53.294 0.964 RESID 100 (D): H 8.372 8.372 8.155 0.217 RESID 101 (G): N 108.642 108.642 112.464 -3.822 RESID 101 (G): CA 45.087 45.087 45.587 -0.499 RESID 101 (G): H 8.273 8.273 8.347 -0.074 RESID 102 (I): N 119.653 119.653 118.956 0.697 RESID 102 (I): CA 61.114 61.114 60.698 0.416 RESID 102 (I): H 7.990 7.990 7.706 0.284 RESID 103 (G): N 112.288 112.288 114.438 -2.150 RESID 103 (G): CA 44.990 44.990 45.288 -0.298 RESID 103 (G): H 8.517 8.517 8.600 -0.083 RESID 104 (S): N 115.552 115.552 116.602 -1.050 RESID 104 (S): CA 58.120 58.120 58.085 0.035 RESID 104 (S): H 8.163 8.163 8.328 -0.165 RESID 105 (K): N 122.601 122.601 126.355 -3.754 RESID 105 (K): CA 56.058 56.058 57.149 -1.091 RESID 105 (K): H 8.337 8.337 8.518 -0.181 RESID 106 (A): N 124.219 124.219 127.876 -3.657 RESID 106 (A): CA 52.213 52.213 52.062 0.152 RESID 106 (A): H 8.153 8.153 8.604 -0.451 RESID 107 (E): N 119.472 119.472 121.711 -2.239 RESID 107 (E): CA 55.794 55.794 57.020 -1.226 RESID 107 (E): H 8.239 8.239 8.497 -0.258 RESID 108 (K): N 123.677 123.677 123.403 0.274 RESID 108 (K): CA 56.383 56.383 56.793 -0.410 RESID 108 (K): H 8.605 8.605 8.483 0.122 RESID 109 (T): N 115.958 115.958 119.349 -3.391 RESID 109 (T): CA 62.041 62.041 63.370 -1.329 RESID 109 (T): H 8.021 8.021 8.045 -0.024 RESID 110 (L): N 127.056 127.056 127.898 -0.842 RESID 110 (L): CA 54.258 54.258 55.341 -1.083 RESID 110 (L): H 8.920 8.920 8.153 0.767 RESID 111 (G): N 106.863 106.863 108.498 -1.635 RESID 111 (G): CA 45.622 45.622 45.103 0.519 RESID 111 (G): H 8.418 8.418 8.600 -0.182 RESID 112 (D): N 115.365 115.365 118.384 -3.019 RESID 112 (D): CA 53.565 53.565 53.954 -0.389 RESID 112 (D): H 8.680 8.680 8.131 0.549 RESID 113 (F): N 115.749 115.749 118.390 -2.641 RESID 113 (F): CA 56.112 56.112 56.379 -0.267 RESID 113 (F): H 7.232 7.232 7.562 -0.330 RESID 114 (A): N 123.603 123.603 124.648 -1.045 RESID 114 (A): CA 50.537 50.537 50.386 0.151 RESID 114 (A): H 8.392 8.392 8.813 -0.421 RESID 115 (A): N 118.473 118.473 122.516 -4.043 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.135 -2.836 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.348 -1.762 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.470 3.880 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.386 0.146 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.728 3.666 RESID 124 (T): CA 61.652 61.652 61.802 -0.150 RESID 124 (T): H 8.685 8.685 7.893 0.792 RESID 125 (C): N 126.502 126.502 126.578 -0.076 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.615 0.779 RESID 126 (K): CA 55.136 55.136 56.490 -1.354 RESID 126 (K): H 8.638 8.638 8.109 0.529 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.535 2.056 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.432 -0.136 RESID 129 (M): CA 56.505 56.505 56.610 -0.105 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.700 -1.166 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.756 -3.284 RESID 131 (K): CA 56.014 56.014 56.886 -0.872 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.685 -2.444 RESID 132 (I): CA 60.376 60.376 60.905 -0.529 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.187 1.743 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.034 -1.331 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.577 -3.107 RESID 138 (R): CA 53.214 53.214 54.204 -0.990 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.745 -0.130 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.569 3.197 RESID 140 (S): CA 54.504 54.504 57.180 -2.676 RESID 140 (S): H 9.278 9.278 8.734 0.544 RESID 141 (K): N 118.714 118.714 124.609 -5.895 RESID 141 (K): CA 54.680 54.680 54.425 0.255 RESID 141 (K): H 7.840 7.840 8.096 -0.256 RESID 142 (K): N 126.494 126.494 126.631 -0.137 RESID 142 (K): CA 54.522 54.522 57.685 -3.163 RESID 142 (K): H 8.063 8.063 8.158 -0.095 RESID 143 (M): N 119.894 119.894 120.939 -1.045 RESID 143 (M): CA 54.675 54.675 54.739 -0.064 RESID 143 (M): H 8.804 8.804 8.692 0.112 RESID 144 (V): N 122.028 122.028 122.767 -0.739 RESID 144 (V): CA 61.645 61.645 61.020 0.625 RESID 144 (V): H 8.193 8.193 8.530 -0.337 RESID 145 (D): N 131.694 131.694 126.141 5.553 RESID 145 (D): CA 50.326 50.326 50.717 -0.391 RESID 145 (D): H 9.811 9.811 8.632 1.179 RESID 146 (P): HA 4.108 4.108 4.218 -0.110 RESID 146 (P): CA 64.107 64.107 64.121 -0.014 RESID 147 (E): N 115.294 115.294 116.502 -1.208 RESID 147 (E): CA 56.541 56.541 57.591 -1.050 RESID 147 (E): H 8.320 8.320 8.354 -0.034 RESID 148 (K): N 117.929 117.929 118.680 -0.751 RESID 148 (K): CA 53.097 53.097 52.909 0.188 RESID 148 (K): H 7.660 7.660 7.393 0.267 RESID 149 (P): HA 4.233 4.233 4.392 -0.159 RESID 149 (P): CA 64.886 64.886 64.552 0.334 RESID 150 (Q): N 119.531 119.531 115.293 4.238 RESID 150 (Q): CA 56.883 56.883 57.701 -0.818 RESID 150 (Q): H 9.378 9.378 8.356 1.022 RESID 151 (L): N 117.441 117.441 117.711 -0.270 RESID 151 (L): CA 54.333 54.333 55.454 -1.121 RESID 151 (L): H 7.142 7.142 7.450 -0.308 RESID 152 (G): N 103.991 103.991 105.361 -1.370 RESID 152 (G): CA 44.272 44.272 44.642 -0.370 RESID 152 (G): H 7.441 7.441 7.413 0.028 RESID 153 (M): N 120.094 120.094 120.102 -0.008 RESID 153 (M): CA 55.456 55.456 56.176 -0.720 RESID 153 (M): H 8.224 8.224 8.126 0.098 RESID 154 (I): N 121.419 121.419 125.257 -3.838 RESID 154 (I): CA 58.867 58.867 59.101 -0.234 RESID 154 (I): H 8.168 8.168 8.732 -0.564 RESID 155 (D): N 118.739 118.739 127.981 -9.242 RESID 155 (D): CA 55.803 55.803 54.525 1.278 RESID 155 (D): H 7.966 7.966 8.579 -0.613 RESID 156 (R): N 123.603 123.603 124.305 -0.702 RESID 156 (R): CA 54.689 54.689 55.012 -0.323 RESID 156 (R): H 7.803 7.803 8.144 -0.341 RESID 157 (W): N 122.394 122.394 125.916 -3.522 RESID 157 (W): CA 56.769 56.769 56.438 0.332 RESID 157 (W): H 8.527 8.527 8.240 0.287 RESID 158 (Y): N 114.400 114.400 114.349 0.051 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.415 -0.812 RESID 159 (H): CA 57.330 57.330 55.446 1.884 RESID 159 (H): H 9.511 9.511 8.246 1.265 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.729 -5.454 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.635 0.572 RESID 162 (C): CA 62.166 62.166 62.301 -0.135 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.016 2.819 RESID 163 (F): CA 60.820 60.820 61.745 -0.925 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.572 -3.714 RESID 164 (V): CA 66.673 66.673 66.595 0.078 RESID 164 (V): H 8.235 8.235 8.357 -0.122 RESID 165 (K): N 118.473 118.473 119.734 -1.261 RESID 165 (K): CA 58.727 58.727 59.315 -0.588 RESID 165 (K): H 7.511 7.511 7.960 -0.449 RESID 166 (N): N 115.649 115.649 115.702 -0.053 RESID 166 (N): CA 52.635 52.635 52.681 -0.046 RESID 166 (N): H 7.171 7.171 7.414 -0.243 RESID 167 (R): N 119.145 119.145 120.085 -0.940 RESID 167 (R): CA 60.481 60.481 60.115 0.366 RESID 167 (R): H 7.119 7.119 7.507 -0.388 RESID 168 (E): N 118.509 118.509 119.519 -1.010 RESID 168 (E): CA 59.103 59.103 59.499 -0.396 RESID 168 (E): H 8.424 8.424 8.553 -0.129 RESID 169 (E): N 122.739 122.739 120.463 2.276 RESID 169 (E): CA 58.892 58.892 58.510 0.382 RESID 169 (E): H 8.395 8.395 8.472 -0.077 RESID 170 (L): N 115.955 115.955 115.946 0.009 RESID 170 (L): CA 54.925 54.925 54.785 0.140 RESID 170 (L): H 7.761 7.761 7.700 0.061 RESID 171 (G): N 106.618 106.618 106.403 0.215 RESID 171 (G): CA 45.188 45.188 45.523 -0.335 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.306 2.432 RESID 172 (F): CA 57.734 57.734 56.050 1.684 RESID 172 (F): H 8.125 8.125 8.180 -0.055 RESID 173 (R): N 126.794 126.794 125.246 1.548 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.588 -1.663 RESID 174 (P): HA 4.175 4.175 4.503 -0.328 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 117.028 -4.409 RESID 175 (E): CA 56.944 56.944 57.014 -0.070 RESID 175 (E): H 8.966 8.966 8.516 0.450 RESID 176 (Y): N 122.386 122.386 119.485 2.901 RESID 176 (Y): CA 52.993 52.993 58.762 -5.769 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.504 -4.252 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.619 -1.493 RESID 178 (A): N 121.897 121.897 124.346 -2.449 RESID 178 (A): CA 53.959 53.959 55.357 -1.398 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.063 -4.700 RESID 179 (S): CA 58.892 58.892 59.770 -0.878 RESID 179 (S): H 7.450 7.450 8.213 -0.763 RESID 180 (Q): N 118.340 118.340 119.217 -0.877 RESID 180 (Q): CA 55.953 55.953 55.648 0.305 RESID 180 (Q): H 7.598 7.598 7.313 0.285 RESID 181 (L): N 119.508 119.508 121.436 -1.928 RESID 181 (L): CA 55.136 55.136 55.258 -0.122 RESID 181 (L): H 7.652 7.652 7.484 0.168 RESID 182 (K): N 128.519 128.519 125.091 3.428 RESID 182 (K): CA 58.640 58.640 58.044 0.596 RESID 182 (K): H 9.088 9.088 8.715 0.373 RESID 183 (G): N 113.965 113.965 114.959 -0.994 RESID 183 (G): CA 44.902 44.902 45.390 -0.488 RESID 183 (G): H 8.929 8.929 8.705 0.224 RESID 184 (F): N 122.827 122.827 123.303 -0.476 RESID 184 (F): CA 61.614 61.614 61.999 -0.385 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.542 -6.889 RESID 185 (S): CA 60.578 60.578 61.414 -0.837 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.990 -1.152 RESID 186 (L): CA 54.698 54.698 54.438 0.260 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.090 -1.291 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.069 -1.817 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.798 1.141 RESID 189 (T): CA 67.109 67.109 67.381 -0.272 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.271 -0.690 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.684 -3.884 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.951 -0.711 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.849 -0.840 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.266 -0.347 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.989 -3.691 RESID 197 (K): CA 58.085 58.085 59.010 -0.925 RESID 197 (K): H 7.322 7.322 7.832 -0.510 RESID 198 (Q): N 115.826 115.826 117.173 -1.347 RESID 198 (Q): CA 57.281 57.281 57.255 0.026 RESID 198 (Q): H 7.315 7.315 7.690 -0.375 RESID 199 (L): N 117.828 117.828 122.428 -4.600 RESID 199 (L): CA 51.380 51.380 52.105 -0.725 RESID 199 (L): H 8.025 8.025 8.285 -0.260 RESID 200 (P): CA 63.527 63.527 63.754 -0.227 RESID 201 (G): N 108.409 108.409 107.699 0.710 RESID 201 (G): CA 44.297 44.297 45.208 -0.911 RESID 201 (G): H 8.370 8.370 8.544 -0.174 RESID 202 (V): N 120.044 120.044 112.870 7.174 RESID 202 (V): CA 61.298 61.298 60.344 0.953 RESID 202 (V): H 8.050 8.050 7.640 0.410 RESID 203 (K): N 124.891 124.891 127.589 -2.698 RESID 203 (K): CA 55.636 55.636 56.953 -1.317 RESID 203 (K): H 8.350 8.350 8.540 -0.190 RESID 204 (S): N 117.895 117.895 116.835 1.060 RESID 204 (S): CA 57.849 57.849 58.044 -0.195 RESID 204 (S): H 8.375 8.375 8.363 0.012 RESID 205 (E): N 123.136 123.136 122.943 0.193 RESID 205 (E): CA 56.237 56.237 55.928 0.309 RESID 205 (E): H 8.516 8.516 8.733 -0.217 RESID 206 (G): N 109.546 109.546 109.130 0.416 RESID 206 (G): CA 44.867 44.867 44.861 0.007 RESID 206 (G): H 8.378 8.378 8.310 0.068 RESID 207 (K): N 120.795 120.795 122.042 -1.247 RESID 207 (K): CA 55.675 55.675 55.605 0.070 RESID 207 (K): H 8.120 8.120 7.791 0.329 RESID 208 (R): N 122.719 122.719 118.367 4.352 RESID 208 (R): CA 55.610 55.610 56.547 -0.937 RESID 208 (R): H 8.403 8.403 7.803 0.600 RESID 209 (K): N 122.771 122.771 122.584 0.187 RESID 209 (K): CA 56.294 56.294 56.300 -0.006 RESID 209 (K): H 8.344 8.344 8.565 -0.221 RESID 210 (G): N 110.488 110.488 112.174 -1.686 RESID 210 (G): CA 45.060 45.060 44.781 0.279 RESID 210 (G): H 8.587 8.587 8.169 0.418 RESID 211 (D): N 120.011 120.011 121.165 -1.154 RESID 211 (D): CA 53.933 53.933 54.312 -0.379 RESID 211 (D): H 8.192 8.192 8.245 -0.053 RESID 212 (E): N 120.328 120.328 121.293 -0.965 RESID 212 (E): CA 56.435 56.435 55.875 0.560 RESID 212 (E): H 8.386 8.386 8.502 -0.116 RESID 213 (V): N 119.504 119.504 122.273 -2.769 RESID 213 (V): CA 61.539 61.539 61.624 -0.085 RESID 213 (V): H 8.070 8.070 8.361 -0.291 N HA C CA CB H RESID 4 (S): 0.937 ----- ----- -0.222 ----- 0.807 RESID 5 (S): 0.842 ----- ----- -1.169 ----- -0.314 RESID 6 (D): 1.743 ----- ----- -0.295 ----- -0.128 RESID 7 (K): 0.454 ----- ----- -0.719 ----- 0.305 RESID 8 (L): 1.501 ----- ----- -0.088 ----- -0.046 RESID 9 (Y): -5.365 ----- ----- -2.320 ----- -0.747 RESID 10 (R): 0.254 ----- ----- -0.685 ----- -0.590 RESID 11 (V): -1.878 ----- ----- -1.560 ----- 0.086 RESID 12 (E): -4.960 ----- ----- -0.525 ----- 0.017 RESID 13 (Y): -1.903 ----- ----- -0.640 ----- -0.563 RESID 14 (A): -1.769 ----- ----- 0.871 ----- 0.645 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.951 RESID 16 (S): 3.786 ----- ----- 0.039 ----- 0.312 RESID 17 (G): 2.297 ----- ----- 0.113 ----- 0.428 RESID 18 (R): -4.664 ----- ----- -0.098 ----- 0.904 RESID 19 (A): 0.963 ----- ----- -0.512 ----- 0.708 RESID 20 (S): -1.273 ----- ----- 0.089 ----- 0.297 RESID 21 (C): 0.071 ----- ----- -1.748 ----- -0.663 RESID 22 (K): -0.990 ----- ----- -1.674 ----- 0.454 RESID 23 (K): 2.116 ----- ----- -0.953 ----- 1.118 RESID 24 (C): 0.117 ----- ----- 0.943 ----- 0.040 RESID 25 (S): 2.143 ----- ----- 0.830 ----- -0.164 RESID 26 (E): -1.870 ----- ----- -1.631 ----- 0.702 RESID 27 (S): 0.540 ----- ----- 0.057 ----- 0.063 RESID 28 (I): 3.060 ----- ----- -0.485 ----- -0.612 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.661 ----- ----- -0.185 ----- 0.425 RESID 31 (D): 0.009 ----- ----- 1.101 ----- 0.218 RESID 32 (S): 1.062 ----- ----- 0.073 ----- 0.137 RESID 33 (L): -2.445 ----- ----- 0.373 ----- 0.098 RESID 34 (R): 0.125 ----- ----- -0.587 ----- 0.482 RESID 35 (M): -0.741 ----- ----- -1.390 ----- -0.122 RESID 36 (A): 1.363 ----- ----- -0.823 ----- 0.584 RESID 37 (I): -6.451 ----- ----- 0.390 ----- -0.288 RESID 38 (M): -4.114 ----- ----- -4.434 ----- -0.260 RESID 39 (V): 5.285 ----- ----- 0.005 ----- 0.336 RESID 40 (Q): -0.909 ----- ----- -0.790 ----- -0.190 RESID 42 (P): ----- ----- ----- -1.477 ----- ----- RESID 43 (M): -1.791 ----- ----- 0.333 ----- 0.127 RESID 44 (F): 0.313 ----- ----- -0.321 ----- 0.020 RESID 45 (D): -2.408 ----- ----- -1.444 ----- -0.242 RESID 46 (G): 1.666 ----- ----- -0.405 ----- -0.746 RESID 47 (K): -5.170 ----- ----- -0.925 ----- -0.281 RESID 48 (V): -7.897 ----- ----- -2.337 ----- 0.226 RESID 49 (P): ----- ----- ----- 0.191 ----- ----- RESID 50 (H): 1.190 ----- ----- -1.185 ----- 1.026 RESID 51 (W): -2.937 ----- ----- 0.334 ----- 0.593 RESID 52 (Y): -1.443 ----- ----- -1.281 ----- 0.138 RESID 53 (H): -1.911 ----- ----- 1.463 ----- 0.451 RESID 54 (F): -1.266 ----- ----- 0.990 ----- 0.218 RESID 55 (S): -5.962 ----- ----- -0.447 ----- 0.532 RESID 56 (C): -1.823 ----- ----- 0.545 ----- -1.268 RESID 57 (F): -4.015 ----- ----- -0.735 ----- -0.054 RESID 58 (W): 0.656 ----- ----- -1.499 ----- -0.974 RESID 59 (K): -1.655 ----- ----- -1.136 ----- -0.067 RESID 60 (V): 0.805 ----- ----- -0.230 ----- -0.287 RESID 61 (G): -2.334 ----- ----- 0.490 ----- -0.179 RESID 62 (H): -1.801 ----- ----- -1.094 ----- -0.109 RESID 63 (S): -1.276 ----- ----- -0.251 ----- 0.047 RESID 64 (I): 3.425 ----- ----- -0.795 ----- 0.083 RESID 65 (R): 1.022 ----- ----- 0.406 ----- 0.467 RESID 66 (H): -1.384 ----- ----- -1.111 ----- 1.034 RESID 67 (P): ----- ----- ----- -0.087 ----- ----- RESID 68 (D): -5.694 ----- ----- -1.471 ----- 0.175 RESID 69 (V): 1.328 ----- ----- -1.623 ----- -0.050 RESID 70 (E): -4.047 ----- ----- -0.480 ----- -0.142 RESID 71 (V): -1.845 ----- ----- -0.816 ----- -0.109 RESID 72 (D): 2.768 ----- ----- 0.498 ----- 0.050 RESID 73 (G): -0.562 ----- ----- -1.223 ----- -0.090 RESID 74 (F): -0.623 ----- ----- 0.480 ----- -0.062 RESID 75 (S): -3.543 ----- ----- -0.487 ----- -0.161 RESID 76 (E): -1.137 ----- ----- -0.312 ----- -0.131 RESID 77 (L): -1.687 ----- ----- -0.928 ----- -0.229 RESID 78 (R): -0.737 ----- ----- 0.359 ----- 0.189 RESID 79 (W): -0.163 ----- ----- 0.766 ----- 0.048 RESID 80 (D): -0.336 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.965 ----- ----- -0.322 ----- -0.487 RESID 82 (Q): 2.145 ----- ----- 0.446 ----- 0.369 RESID 83 (Q): -3.905 ----- ----- -0.549 ----- -0.090 RESID 84 (K): -1.374 ----- ----- -0.718 ----- -0.548 RESID 85 (V): 2.054 ----- ----- -0.606 ----- 0.286 RESID 86 (K): -2.249 ----- ----- 0.071 ----- 0.249 RESID 87 (K): -1.411 ----- ----- -1.287 ----- 0.330 RESID 88 (T): -0.629 ----- ----- -0.018 ----- -0.349 RESID 89 (A): 0.220 ----- ----- -0.756 ----- -0.015 RESID 90 (E): -2.312 ----- ----- -0.815 ----- 0.255 RESID 91 (A): 0.362 ----- ----- -0.471 ----- -0.262 RESID 92 (G): -0.177 ----- ----- -0.925 ----- 0.699 RESID 93 (G): -5.509 ----- ----- 0.036 ----- 0.213 RESID 94 (V): -6.650 ----- ----- -1.171 ----- -0.743 RESID 95 (T): -0.439 ----- ----- -0.385 ----- -0.156 RESID 96 (G): -0.257 ----- ----- 0.393 ----- 0.132 RESID 97 (K): 0.556 ----- ----- -0.797 ----- -0.061 RESID 98 (G): 2.464 ----- ----- 0.141 ----- 0.775 RESID 99 (Q): 1.207 ----- ----- -1.070 ----- -0.024 RESID 100 (D): 2.947 ----- ----- 0.964 ----- 0.217 RESID 101 (G): -3.822 ----- ----- -0.499 ----- -0.074 RESID 102 (I): 0.697 ----- ----- 0.416 ----- 0.284 RESID 103 (G): -2.150 ----- ----- -0.298 ----- -0.083 RESID 104 (S): -1.050 ----- ----- 0.035 ----- -0.165 RESID 105 (K): -3.754 ----- ----- -1.091 ----- -0.181 RESID 106 (A): -3.657 ----- ----- 0.152 ----- -0.451 RESID 107 (E): -2.239 ----- ----- -1.226 ----- -0.258 RESID 108 (K): 0.274 ----- ----- -0.410 ----- 0.122 RESID 109 (T): -3.391 ----- ----- -1.329 ----- -0.024 RESID 110 (L): -0.842 ----- ----- -1.083 ----- 0.767 RESID 111 (G): -1.635 ----- ----- 0.519 ----- -0.182 RESID 112 (D): -3.019 ----- ----- -0.389 ----- 0.549 RESID 113 (F): -2.641 ----- ----- -0.267 ----- -0.330 RESID 114 (A): -1.045 ----- ----- 0.151 ----- -0.421 RESID 115 (A): -4.043 ----- ----- -0.556 ----- 0.077 RESID 116 (E): -6.239 ----- ----- -0.599 ----- 0.346 RESID 117 (Y): -2.836 ----- ----- -0.344 ----- -0.507 RESID 118 (A): -1.762 ----- ----- 0.580 ----- 0.591 RESID 119 (K): -2.283 ----- ----- -0.503 ----- -1.990 RESID 120 (S): 3.880 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.598 ----- ----- 0.146 ----- 1.113 RESID 123 (S): 3.778 ----- ----- -0.292 ----- 1.758 RESID 124 (T): 3.666 ----- ----- -0.150 ----- 0.792 RESID 125 (C): -0.076 ----- ----- -1.394 ----- -0.228 RESID 126 (K): 0.779 ----- ----- -1.354 ----- 0.529 RESID 127 (G): 4.141 ----- ----- -0.485 ----- 1.492 RESID 128 (C): 2.056 ----- ----- 0.771 ----- 0.410 RESID 129 (M): -0.136 ----- ----- -0.105 ----- -0.075 RESID 130 (E): -0.922 ----- ----- -1.166 ----- 0.826 RESID 131 (K): -3.284 ----- ----- -0.872 ----- 0.011 RESID 132 (I): -2.444 ----- ----- -0.529 ----- 0.150 RESID 133 (E): 1.743 ----- ----- 1.081 ----- 0.158 RESID 134 (K): -1.227 ----- ----- -0.133 ----- -0.324 RESID 135 (G): -1.331 ----- ----- -0.017 ----- 0.012 RESID 136 (Q): -2.686 ----- ----- -1.715 ----- -0.192 RESID 137 (V): -0.452 ----- ----- 0.484 ----- 0.123 RESID 138 (R): -3.107 ----- ----- -0.990 ----- 0.374 RESID 139 (L): -0.130 ----- ----- -0.721 ----- 0.178 RESID 140 (S): 3.197 ----- ----- -2.676 ----- 0.544 RESID 141 (K): -5.895 ----- ----- 0.255 ----- -0.256 RESID 142 (K): -0.137 ----- ----- -3.163 ----- -0.095 RESID 143 (M): -1.045 ----- ----- -0.064 ----- 0.112 RESID 144 (V): -0.739 ----- ----- 0.625 ----- -0.337 RESID 145 (D): 5.553 ----- ----- -0.391 ----- 1.179 RESID 146 (P): ----- -0.110 ----- -0.014 ----- ----- RESID 147 (E): -1.208 ----- ----- -1.050 ----- -0.034 RESID 148 (K): -0.751 ----- ----- 0.188 ----- 0.267 RESID 149 (P): ----- -0.159 ----- 0.334 ----- ----- RESID 150 (Q): 4.238 ----- ----- -0.818 ----- 1.022 RESID 151 (L): -0.270 ----- ----- -1.121 ----- -0.308 RESID 152 (G): -1.370 ----- ----- -0.370 ----- 0.028 RESID 153 (M): -0.008 ----- ----- -0.720 ----- 0.098 RESID 154 (I): -3.838 ----- ----- -0.234 ----- -0.564 RESID 155 (D): -9.242 ----- ----- 1.278 ----- -0.613 RESID 156 (R): -0.702 ----- ----- -0.323 ----- -0.341 RESID 157 (W): -3.522 ----- ----- 0.332 ----- 0.287 RESID 158 (Y): 0.051 ----- ----- -1.480 ----- 0.656 RESID 159 (H): -0.812 ----- ----- 1.884 ----- 1.265 RESID 160 (P): ----- -0.100 ----- 1.408 ----- ----- RESID 161 (G): -5.454 ----- ----- -0.619 ----- 0.595 RESID 162 (C): 0.572 ----- ----- -0.135 ----- -1.033 RESID 163 (F): 2.819 ----- ----- -0.925 ----- 0.021 RESID 164 (V): -3.714 ----- ----- 0.078 ----- -0.122 RESID 165 (K): -1.261 ----- ----- -0.588 ----- -0.449 RESID 166 (N): -0.053 ----- ----- -0.046 ----- -0.243 RESID 167 (R): -0.940 ----- ----- 0.366 ----- -0.388 RESID 168 (E): -1.010 ----- ----- -0.396 ----- -0.129 RESID 169 (E): 2.276 ----- ----- 0.382 ----- -0.077 RESID 170 (L): 0.009 ----- ----- 0.140 ----- 0.061 RESID 171 (G): 0.215 ----- ----- -0.335 ----- 0.020 RESID 172 (F): 2.432 ----- ----- 1.684 ----- -0.055 RESID 173 (R): 1.548 ----- ----- -0.851 ----- -1.663 RESID 174 (P): ----- -0.328 ----- -0.089 ----- ----- RESID 175 (E): -4.409 ----- ----- -0.070 ----- 0.450 RESID 176 (Y): 2.901 ----- ----- -5.769 ----- 0.443 RESID 177 (S): -4.252 ----- ----- -0.638 ----- -1.493 RESID 178 (A): -2.449 ----- ----- -1.398 ----- -0.093 RESID 179 (S): -4.700 ----- ----- -0.878 ----- -0.763 RESID 180 (Q): -0.877 ----- ----- 0.305 ----- 0.285 RESID 181 (L): -1.928 ----- ----- -0.122 ----- 0.168 RESID 182 (K): 3.428 ----- ----- 0.596 ----- 0.373 RESID 183 (G): -0.994 ----- ----- -0.488 ----- 0.224 RESID 184 (F): -0.476 ----- ----- -0.385 ----- -0.019 RESID 185 (S): -6.889 ----- ----- -0.837 ----- -0.447 RESID 186 (L): -1.152 ----- ----- 0.260 ----- 0.013 RESID 187 (L): -1.291 ----- ----- 0.371 ----- -0.149 RESID 188 (A): -1.817 ----- ----- -0.397 ----- 0.351 RESID 189 (T): 1.141 ----- ----- -0.272 ----- 0.314 RESID 190 (E): -1.771 ----- ----- -0.352 ----- 0.853 RESID 191 (D): -0.690 ----- ----- -0.294 ----- -0.637 RESID 192 (K): 0.823 ----- ----- 0.376 ----- 0.344 RESID 193 (E): -3.884 ----- ----- -0.860 ----- 0.074 RESID 194 (A): -0.711 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.840 ----- ----- -0.587 ----- 0.359 RESID 196 (K): -0.347 ----- ----- -0.153 ----- 0.262 RESID 197 (K): -3.691 ----- ----- -0.925 ----- -0.510 RESID 198 (Q): -1.347 ----- ----- 0.026 ----- -0.375 RESID 199 (L): -4.600 ----- ----- -0.725 ----- -0.260 RESID 200 (P): ----- ----- ----- -0.227 ----- ----- RESID 201 (G): 0.710 ----- ----- -0.911 ----- -0.174 RESID 202 (V): 7.174 ----- ----- 0.953 ----- 0.410 RESID 203 (K): -2.698 ----- ----- -1.317 ----- -0.190 RESID 204 (S): 1.060 ----- ----- -0.195 ----- 0.012 RESID 205 (E): 0.193 ----- ----- 0.309 ----- -0.217 RESID 206 (G): 0.416 ----- ----- 0.007 ----- 0.068 RESID 207 (K): -1.247 ----- ----- 0.070 ----- 0.329 RESID 208 (R): 4.352 ----- ----- -0.937 ----- 0.600 RESID 209 (K): 0.187 ----- ----- -0.006 ----- -0.221 RESID 210 (G): -1.686 ----- ----- 0.279 ----- 0.418 RESID 211 (D): -1.154 ----- ----- -0.379 ----- -0.053 RESID 212 (E): -0.965 ----- ----- 0.560 ----- -0.116 RESID 213 (V): -2.769 ----- ----- -0.085 ----- -0.291 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 199 Average Difference: 0.900 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 4 Average Difference: 0.174 +/- 0.106 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 209 Average Difference: 0.393 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 199 Average Difference: -0.045 +/- 0.524 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.524 -0.475 RESID 4 (S): N 117.200 117.200 116.862 0.338 RESID 4 (S): CA 58.033 58.033 57.963 0.070 RESID 4 (S): H 8.517 8.517 8.218 0.299 RESID 5 (S): N 117.200 117.200 120.575 -3.375 RESID 5 (S): CA 57.862 57.862 56.972 0.890 RESID 5 (S): H 8.360 8.360 8.429 -0.069 RESID 6 (D): N 122.367 122.367 116.647 5.720 RESID 6 (D): CA 53.834 53.834 53.561 0.273 RESID 6 (D): H 8.319 8.319 8.489 -0.170 RESID 7 (K): N 120.499 120.499 121.232 -0.733 RESID 7 (K): CA 55.812 55.812 56.776 -0.964 RESID 7 (K): H 8.147 8.147 7.728 0.419 RESID 8 (L): N 123.053 123.053 120.605 2.448 RESID 8 (L): CA 55.461 55.461 54.642 0.819 RESID 8 (L): H 8.763 8.763 8.576 0.187 RESID 9 (Y): N 110.539 110.539 116.571 -6.032 RESID 9 (Y): CA 53.925 53.925 56.433 -2.508 RESID 9 (Y): H 6.704 6.704 7.432 -0.728 RESID 10 (R): N 120.781 120.781 120.509 0.272 RESID 10 (R): CA 54.084 54.084 54.751 -0.667 RESID 10 (R): H 8.290 8.290 8.824 -0.534 RESID 11 (V): N 122.794 122.794 124.656 -1.862 RESID 11 (V): CA 58.094 58.094 59.646 -1.552 RESID 11 (V): H 8.878 8.878 8.779 0.099 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.441 -0.629 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.360 -1.778 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.667 -0.481 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.685 2.293 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.288 -0.108 RESID 18 (R): H 8.473 8.473 7.573 0.900 RESID 19 (A): N 123.894 123.894 122.948 0.946 RESID 19 (A): CA 51.704 51.704 52.208 -0.504 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 118.041 -1.349 RESID 20 (S): CA 56.681 56.681 56.645 0.036 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.224 0.049 RESID 21 (C): CA 57.694 57.694 59.462 -1.768 RESID 21 (C): H 8.043 8.043 8.715 -0.672 RESID 22 (K): N 128.187 128.187 129.211 -1.024 RESID 22 (K): CA 55.880 55.880 57.589 -1.709 RESID 22 (K): H 8.556 8.556 8.149 0.407 RESID 23 (K): N 121.212 121.212 119.126 2.086 RESID 23 (K): CA 57.076 57.076 58.053 -0.977 RESID 23 (K): H 8.954 8.954 7.870 1.084 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.857 0.931 RESID 24 (C): H 8.159 8.159 8.138 0.021 RESID 25 (S): N 116.069 116.069 113.853 2.216 RESID 25 (S): CA 61.034 61.034 60.187 0.847 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.532 -1.932 RESID 26 (E): CA 55.136 55.136 56.775 -1.639 RESID 26 (E): H 8.249 8.249 7.548 0.701 RESID 27 (S): N 116.320 116.320 115.745 0.575 RESID 27 (S): CA 58.834 58.834 58.795 0.039 RESID 27 (S): H 8.712 8.712 8.657 0.055 RESID 28 (I): N 126.595 126.595 123.471 3.124 RESID 28 (I): CA 58.173 58.173 58.669 -0.496 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.405 1.658 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.014 0.006 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.681 1.065 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.420 0.374 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.086 -0.591 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.345 -0.738 RESID 35 (M): CA 53.003 53.003 54.395 -1.393 RESID 35 (M): H 8.521 8.521 8.661 -0.140 RESID 36 (A): N 123.494 123.494 122.095 1.399 RESID 36 (A): CA 49.299 49.299 50.084 -0.785 RESID 36 (A): H 9.440 9.440 8.826 0.614 RESID 37 (I): N 116.136 116.136 122.295 -6.159 RESID 37 (I): CA 59.805 59.805 59.584 0.221 RESID 37 (I): H 7.849 7.849 8.061 -0.212 RESID 38 (M): N 125.094 125.094 129.084 -3.990 RESID 38 (M): CA 52.292 52.292 57.108 -4.816 RESID 38 (M): H 8.242 8.242 8.331 -0.089 RESID 39 (V): N 121.400 121.400 116.447 4.953 RESID 39 (V): CA 59.383 59.383 60.097 -0.714 RESID 39 (V): H 8.523 8.523 8.065 0.458 RESID 40 (Q): N 123.935 123.935 124.810 -0.875 RESID 40 (Q): CA 55.578 55.578 55.989 -0.410 RESID 40 (Q): H 8.402 8.402 8.694 -0.292 RESID 42 (P): CA 62.881 62.881 64.915 -2.034 RESID 43 (M): N 116.094 116.094 116.311 -0.217 RESID 43 (M): CA 55.596 55.596 55.923 -0.327 RESID 43 (M): H 8.014 8.014 7.657 0.357 RESID 44 (F): N 115.285 115.285 113.666 1.619 RESID 44 (F): CA 54.826 54.826 55.357 -0.531 RESID 44 (F): H 7.038 7.038 7.072 -0.034 RESID 45 (D): N 118.794 118.794 123.074 -4.280 RESID 45 (D): CA 53.162 53.162 56.181 -3.019 RESID 45 (D): H 8.373 8.373 8.698 -0.325 RESID 46 (G): N 110.990 110.990 109.536 1.454 RESID 46 (G): CA 44.234 44.234 44.842 -0.608 RESID 46 (G): H 7.382 7.382 8.181 -0.799 RESID 47 (K): N 116.894 116.894 121.346 -4.452 RESID 47 (K): CA 54.030 54.030 55.610 -1.580 RESID 47 (K): H 8.049 8.049 8.472 -0.423 RESID 48 (V): N 116.436 116.436 124.440 -8.004 RESID 48 (V): CA 56.703 56.703 59.153 -2.450 RESID 48 (V): H 8.920 8.920 8.674 0.246 RESID 49 (P): CA 61.596 61.596 61.413 0.183 RESID 50 (H): N 124.294 124.294 123.078 1.216 RESID 50 (H): CA 53.907 53.907 55.118 -1.211 RESID 50 (H): H 8.678 8.678 7.622 1.056 RESID 51 (W): N 121.479 121.479 124.438 -2.959 RESID 51 (W): CA 57.129 57.129 56.815 0.314 RESID 51 (W): H 8.756 8.756 8.176 0.580 RESID 52 (Y): N 114.163 114.163 115.653 -1.490 RESID 52 (Y): CA 56.066 56.066 57.394 -1.327 RESID 52 (Y): H 9.313 9.313 9.206 0.107 RESID 53 (H): N 118.763 118.763 120.709 -1.946 RESID 53 (H): CA 59.604 59.604 58.163 1.441 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.325 -1.287 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.965 -5.987 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.582 -1.843 RESID 56 (C): CA 62.790 62.790 62.272 0.518 RESID 56 (C): H 7.016 7.016 8.308 -1.292 RESID 57 (F): N 117.761 117.761 121.662 -3.901 RESID 57 (F): CA 60.929 60.929 61.476 -0.547 RESID 57 (F): H 8.017 8.017 8.139 -0.122 RESID 58 (W): N 114.702 114.702 114.046 0.656 RESID 58 (W): CA 56.453 56.453 58.015 -1.562 RESID 58 (W): H 6.496 6.496 7.479 -0.983 RESID 59 (K): N 117.393 117.393 118.504 -1.111 RESID 59 (K): CA 56.514 56.514 57.680 -1.166 RESID 59 (K): H 7.539 7.539 7.590 -0.051 RESID 60 (V): N 114.682 114.682 117.899 -3.217 RESID 60 (V): CA 62.105 62.105 63.135 -1.030 RESID 60 (V): H 7.072 7.072 7.379 -0.307 RESID 61 (G): N 105.827 105.827 106.683 -0.856 RESID 61 (G): CA 45.394 45.394 44.545 0.849 RESID 61 (G): H 7.428 7.428 7.384 0.044 RESID 62 (H): N 119.294 119.294 121.432 -2.138 RESID 62 (H): CA 55.540 55.540 56.044 -0.504 RESID 62 (H): H 7.560 7.560 7.383 0.177 RESID 63 (S): N 116.800 116.800 117.982 -1.182 RESID 63 (S): CA 57.052 57.052 57.744 -0.692 RESID 63 (S): H 8.374 8.374 8.599 -0.225 RESID 64 (I): N 125.724 125.724 121.853 3.871 RESID 64 (I): CA 60.192 60.192 61.380 -1.188 RESID 64 (I): H 8.765 8.765 8.721 0.044 RESID 65 (R): N 126.352 126.352 126.160 0.192 RESID 65 (R): CA 56.787 56.787 56.417 0.370 RESID 65 (R): H 8.989 8.989 8.800 0.189 RESID 66 (H): N 115.852 115.852 117.291 -1.439 RESID 66 (H): CA 51.801 51.801 52.907 -1.106 RESID 66 (H): H 8.828 8.828 7.783 1.045 RESID 67 (P): CA 65.218 65.218 65.304 -0.086 RESID 68 (D): N 110.757 110.757 116.434 -5.677 RESID 68 (D): CA 54.924 54.924 56.453 -1.529 RESID 68 (D): H 8.534 8.534 8.346 0.188 RESID 69 (V): N 114.622 114.622 113.194 1.428 RESID 69 (V): CA 62.228 62.228 63.253 -1.025 RESID 69 (V): H 7.165 7.165 7.245 -0.080 RESID 70 (E): N 115.759 115.759 118.383 -2.624 RESID 70 (E): CA 57.436 57.436 57.428 0.007 RESID 70 (E): H 7.841 7.841 7.850 -0.009 RESID 71 (V): N 117.015 117.015 118.877 -1.862 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.644 2.788 RESID 72 (D): CA 55.707 55.707 55.198 0.509 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.496 -0.550 RESID 73 (G): CA 44.920 44.920 46.141 -1.220 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.146 -0.613 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.697 -3.543 RESID 75 (S): CA 60.174 60.174 60.662 -0.488 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.302 -0.315 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.919 -1.684 RESID 77 (L): CA 53.829 53.829 54.754 -0.925 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.657 0.357 RESID 78 (R): H 8.618 8.618 8.430 0.188 RESID 79 (W): N 124.564 124.564 124.730 -0.166 RESID 79 (W): CA 61.693 61.693 60.924 0.769 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.830 -0.345 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.127 2.149 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.638 -3.895 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.428 -1.376 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.991 2.062 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.480 -2.259 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.029 -1.507 RESID 87 (K): CA 58.507 58.507 59.658 -1.151 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.859 0.158 RESID 88 (T): CA 66.081 66.081 65.851 0.230 RESID 88 (T): H 7.837 7.837 8.097 -0.260 RESID 89 (A): N 123.210 123.210 121.306 1.904 RESID 89 (A): CA 54.197 54.197 54.316 -0.119 RESID 89 (A): H 7.830 7.830 7.599 0.231 RESID 90 (E): N 116.765 116.765 119.371 -2.606 RESID 90 (E): CA 57.866 57.866 58.038 -0.172 RESID 90 (E): H 7.712 7.712 7.490 0.222 RESID 91 (A): N 120.568 120.568 121.441 -0.873 RESID 91 (A): CA 52.512 52.512 52.600 -0.088 RESID 91 (A): H 7.473 7.473 7.807 -0.334 RESID 92 (G): N 106.372 106.372 109.945 -3.573 RESID 92 (G): CA 45.200 45.200 44.707 0.493 RESID 92 (G): H 7.896 7.896 7.988 -0.092 RESID 93 (G): N 106.355 106.355 107.425 -1.070 RESID 93 (G): CA 44.404 44.404 45.038 -0.634 RESID 93 (G): H 7.772 7.772 7.812 -0.040 RESID 94 (V): N 118.147 118.147 122.376 -4.229 RESID 94 (V): CA 61.921 61.921 63.532 -1.611 RESID 94 (V): H 7.838 7.838 8.258 -0.420 RESID 95 (T): N 116.905 116.905 120.617 -3.712 RESID 95 (T): CA 61.544 61.544 61.630 -0.086 RESID 95 (T): H 8.147 8.147 8.279 -0.132 RESID 96 (G): N 110.815 110.815 112.478 -1.663 RESID 96 (G): CA 44.858 44.858 44.809 0.049 RESID 96 (G): H 8.318 8.318 8.007 0.311 RESID 97 (K): N 120.781 120.781 121.686 -0.905 RESID 97 (K): CA 55.966 55.966 56.672 -0.706 RESID 97 (K): H 8.245 8.245 8.429 -0.184 RESID 98 (G): N 109.911 109.911 109.395 0.516 RESID 98 (G): CA 45.016 45.016 44.840 0.176 RESID 98 (G): H 8.485 8.485 8.138 0.347 RESID 99 (Q): N 119.745 119.745 123.492 -3.747 RESID 99 (Q): CA 55.478 55.478 55.273 0.205 RESID 99 (Q): H 8.291 8.291 8.406 -0.115 RESID 100 (D): N 120.767 120.767 125.082 -4.315 RESID 100 (D): CA 54.258 54.258 54.066 0.192 RESID 100 (D): H 8.372 8.372 8.484 -0.112 RESID 101 (G): N 108.642 108.642 107.531 1.111 RESID 101 (G): CA 45.087 45.087 45.165 -0.078 RESID 101 (G): H 8.273 8.273 8.576 -0.303 RESID 102 (I): N 119.653 119.653 120.135 -0.482 RESID 102 (I): CA 61.114 61.114 60.539 0.575 RESID 102 (I): H 7.990 7.990 7.883 0.107 RESID 103 (G): N 112.288 112.288 113.075 -0.787 RESID 103 (G): CA 44.990 44.990 45.217 -0.227 RESID 103 (G): H 8.517 8.517 8.545 -0.028 RESID 104 (S): N 115.552 115.552 116.861 -1.309 RESID 104 (S): CA 58.120 58.120 57.509 0.611 RESID 104 (S): H 8.163 8.163 8.502 -0.339 RESID 105 (K): N 122.601 122.601 121.590 1.011 RESID 105 (K): CA 56.058 56.058 56.367 -0.309 RESID 105 (K): H 8.337 8.337 8.331 0.006 RESID 106 (A): N 124.219 124.219 121.970 2.249 RESID 106 (A): CA 52.213 52.213 51.721 0.492 RESID 106 (A): H 8.153 8.153 7.970 0.183 RESID 107 (E): N 119.472 119.472 119.011 0.461 RESID 107 (E): CA 55.794 55.794 57.032 -1.238 RESID 107 (E): H 8.239 8.239 8.355 -0.116 RESID 108 (K): N 123.677 123.677 120.860 2.817 RESID 108 (K): CA 56.383 56.383 56.655 -0.272 RESID 108 (K): H 8.605 8.605 8.163 0.442 RESID 109 (T): N 115.958 115.958 110.704 5.254 RESID 109 (T): CA 62.041 62.041 62.699 -0.658 RESID 109 (T): H 8.021 8.021 7.803 0.218 RESID 110 (L): N 127.056 127.056 127.230 -0.174 RESID 110 (L): CA 54.258 54.258 55.124 -0.866 RESID 110 (L): H 8.920 8.920 8.189 0.731 RESID 111 (G): N 106.863 106.863 108.140 -1.277 RESID 111 (G): CA 45.622 45.622 45.109 0.513 RESID 111 (G): H 8.418 8.418 8.580 -0.162 RESID 112 (D): N 115.365 115.365 118.809 -3.444 RESID 112 (D): CA 53.565 53.565 53.870 -0.305 RESID 112 (D): H 8.680 8.680 8.094 0.586 RESID 113 (F): N 115.749 115.749 118.147 -2.398 RESID 113 (F): CA 56.112 56.112 56.270 -0.158 RESID 113 (F): H 7.232 7.232 7.594 -0.362 RESID 114 (A): N 123.603 123.603 124.536 -0.933 RESID 114 (A): CA 50.537 50.537 50.394 0.143 RESID 114 (A): H 8.392 8.392 8.806 -0.414 RESID 115 (A): N 118.473 118.473 122.514 -4.041 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.090 -6.243 RESID 116 (E): CA 54.311 54.311 54.906 -0.594 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.145 -2.846 RESID 117 (Y): CA 57.752 57.752 58.106 -0.354 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.354 -1.768 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.463 3.887 RESID 120 (S): CA 56.997 56.997 57.282 -0.284 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.376 0.156 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.734 3.660 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.574 -0.072 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.614 0.780 RESID 126 (K): CA 55.136 55.136 56.502 -1.366 RESID 126 (K): H 8.638 8.638 8.113 0.525 RESID 127 (G): N 111.594 111.594 107.438 4.156 RESID 127 (G): CA 45.534 45.534 46.016 -0.482 RESID 127 (G): H 9.154 9.154 7.663 1.491 RESID 128 (C): N 119.591 119.591 117.533 2.058 RESID 128 (C): CA 58.163 58.163 57.395 0.768 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.434 -0.138 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.706 -1.172 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.887 -0.873 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.684 -2.443 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.189 1.741 RESID 133 (E): CA 56.198 56.198 55.122 1.076 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.433 -1.222 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.881 -2.682 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.076 -0.440 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.572 -3.102 RESID 138 (R): CA 53.214 53.214 54.206 -0.992 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.769 -0.154 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.900 0.180 RESID 140 (S): N 115.766 115.766 112.684 3.082 RESID 140 (S): CA 54.504 54.504 57.146 -2.642 RESID 140 (S): H 9.278 9.278 8.733 0.545 RESID 141 (K): N 118.714 118.714 123.919 -5.205 RESID 141 (K): CA 54.680 54.680 54.735 -0.055 RESID 141 (K): H 7.840 7.840 8.263 -0.423 RESID 142 (K): N 126.494 126.494 128.758 -2.264 RESID 142 (K): CA 54.522 54.522 57.742 -3.220 RESID 142 (K): H 8.063 8.063 8.495 -0.432 RESID 143 (M): N 119.894 119.894 123.607 -3.713 RESID 143 (M): CA 54.675 54.675 54.444 0.231 RESID 143 (M): H 8.804 8.804 8.809 -0.005 RESID 144 (V): N 122.028 122.028 122.128 -0.100 RESID 144 (V): CA 61.645 61.645 61.201 0.444 RESID 144 (V): H 8.193 8.193 8.558 -0.365 RESID 145 (D): N 131.694 131.694 127.829 3.865 RESID 145 (D): CA 50.326 50.326 51.434 -1.108 RESID 145 (D): H 9.811 9.811 8.669 1.142 RESID 146 (P): HA 4.108 4.108 4.270 -0.162 RESID 146 (P): CA 64.107 64.107 64.174 -0.067 RESID 147 (E): N 115.294 115.294 117.591 -2.297 RESID 147 (E): CA 56.541 56.541 57.283 -0.742 RESID 147 (E): H 8.320 8.320 8.658 -0.338 RESID 148 (K): N 117.929 117.929 118.618 -0.689 RESID 148 (K): CA 53.097 53.097 53.105 -0.008 RESID 148 (K): H 7.660 7.660 7.317 0.343 RESID 149 (P): HA 4.233 4.233 4.337 -0.104 RESID 149 (P): CA 64.886 64.886 64.348 0.538 RESID 150 (Q): N 119.531 119.531 114.831 4.700 RESID 150 (Q): CA 56.883 56.883 57.358 -0.475 RESID 150 (Q): H 9.378 9.378 8.321 1.057 RESID 151 (L): N 117.441 117.441 119.965 -2.524 RESID 151 (L): CA 54.333 54.333 55.730 -1.397 RESID 151 (L): H 7.142 7.142 7.497 -0.355 RESID 152 (G): N 103.991 103.991 105.351 -1.360 RESID 152 (G): CA 44.272 44.272 44.761 -0.490 RESID 152 (G): H 7.441 7.441 7.455 -0.014 RESID 153 (M): N 120.094 120.094 120.963 -0.869 RESID 153 (M): CA 55.456 55.456 56.169 -0.713 RESID 153 (M): H 8.224 8.224 8.272 -0.048 RESID 154 (I): N 121.419 121.419 125.452 -4.033 RESID 154 (I): CA 58.867 58.867 59.143 -0.276 RESID 154 (I): H 8.168 8.168 8.916 -0.748 RESID 155 (D): N 118.739 118.739 128.362 -9.623 RESID 155 (D): CA 55.803 55.803 54.537 1.266 RESID 155 (D): H 7.966 7.966 8.603 -0.637 RESID 156 (R): N 123.603 123.603 124.287 -0.684 RESID 156 (R): CA 54.689 54.689 55.027 -0.338 RESID 156 (R): H 7.803 7.803 8.152 -0.349 RESID 157 (W): N 122.394 122.394 125.924 -3.530 RESID 157 (W): CA 56.769 56.769 56.449 0.320 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.364 0.036 RESID 158 (Y): CA 56.389 56.389 57.865 -1.476 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.419 -0.816 RESID 159 (H): CA 57.330 57.330 55.443 1.887 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.300 -0.134 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.013 2.822 RESID 163 (F): CA 60.820 60.820 61.749 -0.929 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.592 -3.734 RESID 164 (V): CA 66.673 66.673 66.600 0.073 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.720 -1.247 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.724 -0.075 RESID 166 (N): CA 52.635 52.635 52.676 -0.042 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.085 -0.940 RESID 167 (R): CA 60.481 60.481 60.120 0.361 RESID 167 (R): H 7.119 7.119 7.508 -0.389 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.534 2.205 RESID 169 (E): CA 58.892 58.892 58.602 0.290 RESID 169 (E): H 8.395 8.395 8.457 -0.062 RESID 170 (L): N 115.955 115.955 116.693 -0.738 RESID 170 (L): CA 54.925 54.925 55.080 -0.155 RESID 170 (L): H 7.761 7.761 7.829 -0.068 RESID 171 (G): N 106.618 106.618 106.486 0.132 RESID 171 (G): CA 45.188 45.188 45.902 -0.714 RESID 171 (G): H 7.734 7.734 7.688 0.046 RESID 172 (F): N 123.738 123.738 121.312 2.426 RESID 172 (F): CA 57.734 57.734 56.070 1.664 RESID 172 (F): H 8.125 8.125 8.182 -0.057 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 56.001 -0.847 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.247 -0.084 RESID 175 (E): N 112.619 112.619 116.996 -4.377 RESID 175 (E): CA 56.944 56.944 56.973 -0.029 RESID 175 (E): H 8.966 8.966 8.484 0.482 RESID 176 (Y): N 122.386 122.386 119.493 2.893 RESID 176 (Y): CA 52.993 52.993 58.772 -5.779 RESID 176 (Y): H 7.514 7.514 7.072 0.442 RESID 177 (S): N 112.252 112.252 116.551 -4.299 RESID 177 (S): CA 55.415 55.415 56.055 -0.640 RESID 177 (S): H 8.126 8.126 9.627 -1.501 RESID 178 (A): N 121.897 121.897 124.341 -2.444 RESID 178 (A): CA 53.959 53.959 55.362 -1.403 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.060 -4.697 RESID 179 (S): CA 58.892 58.892 59.772 -0.880 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.245 -0.905 RESID 180 (Q): CA 55.953 55.953 55.558 0.395 RESID 180 (Q): H 7.598 7.598 7.315 0.283 RESID 181 (L): N 119.508 119.508 121.469 -1.961 RESID 181 (L): CA 55.136 55.136 55.267 -0.131 RESID 181 (L): H 7.652 7.652 7.494 0.158 RESID 182 (K): N 128.519 128.519 125.122 3.397 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.729 0.359 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.301 -0.474 RESID 184 (F): CA 61.614 61.614 62.000 -0.386 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.546 -6.893 RESID 185 (S): CA 60.578 60.578 61.430 -0.852 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 121.000 -1.162 RESID 186 (L): CA 54.698 54.698 54.446 0.252 RESID 186 (L): H 7.401 7.401 7.390 0.011 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.062 -1.810 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.795 1.144 RESID 189 (T): CA 67.109 67.109 67.382 -0.273 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.254 -1.769 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.268 -0.687 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.770 0.826 RESID 192 (K): CA 60.087 60.087 59.706 0.381 RESID 192 (K): H 8.213 8.213 7.867 0.346 RESID 193 (E): N 115.800 115.800 119.685 -3.885 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.850 -0.841 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.261 -0.342 RESID 196 (K): CA 59.454 59.454 59.610 -0.156 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.981 -3.683 RESID 197 (K): CA 58.085 58.085 59.010 -0.925 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.246 0.035 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.470 -4.642 RESID 199 (L): CA 51.380 51.380 52.102 -0.722 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 63.853 -0.326 RESID 201 (G): N 108.409 108.409 107.561 0.848 RESID 201 (G): CA 44.297 44.297 45.236 -0.939 RESID 201 (G): H 8.370 8.370 8.633 -0.263 RESID 202 (V): N 120.044 120.044 118.243 1.801 RESID 202 (V): CA 61.298 61.298 61.126 0.173 RESID 202 (V): H 8.050 8.050 7.673 0.377 RESID 203 (K): N 124.891 124.891 125.621 -0.730 RESID 203 (K): CA 55.636 55.636 56.405 -0.769 RESID 203 (K): H 8.350 8.350 8.320 0.030 RESID 204 (S): N 117.895 117.895 118.510 -0.615 RESID 204 (S): CA 57.849 57.849 58.411 -0.562 RESID 204 (S): H 8.375 8.375 8.395 -0.020 RESID 205 (E): N 123.136 123.136 119.114 4.022 RESID 205 (E): CA 56.237 56.237 55.953 0.284 RESID 205 (E): H 8.516 8.516 8.420 0.096 RESID 206 (G): N 109.546 109.546 109.086 0.460 RESID 206 (G): CA 44.867 44.867 44.589 0.278 RESID 206 (G): H 8.378 8.378 8.152 0.226 RESID 207 (K): N 120.795 120.795 124.030 -3.235 RESID 207 (K): CA 55.675 55.675 56.204 -0.529 RESID 207 (K): H 8.120 8.120 8.466 -0.346 RESID 208 (R): N 122.719 122.719 125.479 -2.760 RESID 208 (R): CA 55.610 55.610 56.081 -0.471 RESID 208 (R): H 8.403 8.403 8.723 -0.320 RESID 209 (K): N 122.771 122.771 118.821 3.950 RESID 209 (K): CA 56.294 56.294 56.146 0.148 RESID 209 (K): H 8.344 8.344 7.912 0.432 RESID 210 (G): N 110.488 110.488 108.117 2.371 RESID 210 (G): CA 45.060 45.060 44.877 0.183 RESID 210 (G): H 8.587 8.587 8.094 0.493 RESID 211 (D): N 120.011 120.011 120.312 -0.301 RESID 211 (D): CA 53.933 53.933 54.501 -0.568 RESID 211 (D): H 8.192 8.192 8.332 -0.140 RESID 212 (E): N 120.328 120.328 119.848 0.480 RESID 212 (E): CA 56.435 56.435 55.506 0.929 RESID 212 (E): H 8.386 8.386 7.856 0.530 RESID 213 (V): N 119.504 119.504 121.117 -1.613 RESID 213 (V): CA 61.539 61.539 63.949 -2.410 RESID 213 (V): H 8.070 8.070 8.385 -0.315 N HA C CA CB H RESID 4 (S): 0.338 ----- ----- 0.070 ----- 0.299 RESID 5 (S): -3.375 ----- ----- 0.890 ----- -0.069 RESID 6 (D): 5.720 ----- ----- 0.273 ----- -0.170 RESID 7 (K): -0.733 ----- ----- -0.964 ----- 0.419 RESID 8 (L): 2.448 ----- ----- 0.819 ----- 0.187 RESID 9 (Y): -6.032 ----- ----- -2.508 ----- -0.728 RESID 10 (R): 0.272 ----- ----- -0.667 ----- -0.534 RESID 11 (V): -1.862 ----- ----- -1.552 ----- 0.099 RESID 12 (E): -4.960 ----- ----- -0.519 ----- 0.022 RESID 13 (Y): -1.898 ----- ----- -0.629 ----- -0.561 RESID 14 (A): -1.778 ----- ----- 0.868 ----- 0.643 RESID 15 (K): -1.795 ----- ----- -0.481 ----- -1.951 RESID 16 (S): 3.787 ----- ----- 0.037 ----- 0.312 RESID 17 (G): 2.293 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.108 ----- 0.900 RESID 19 (A): 0.946 ----- ----- -0.504 ----- 0.704 RESID 20 (S): -1.349 ----- ----- 0.036 ----- 0.288 RESID 21 (C): 0.049 ----- ----- -1.768 ----- -0.672 RESID 22 (K): -1.024 ----- ----- -1.709 ----- 0.407 RESID 23 (K): 2.086 ----- ----- -0.977 ----- 1.084 RESID 24 (C): 0.099 ----- ----- 0.931 ----- 0.021 RESID 25 (S): 2.216 ----- ----- 0.847 ----- -0.178 RESID 26 (E): -1.932 ----- ----- -1.639 ----- 0.701 RESID 27 (S): 0.575 ----- ----- 0.039 ----- 0.055 RESID 28 (I): 3.124 ----- ----- -0.496 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.658 ----- ----- -0.186 ----- 0.423 RESID 31 (D): 0.006 ----- ----- 1.101 ----- 0.215 RESID 32 (S): 1.065 ----- ----- 0.072 ----- 0.134 RESID 33 (L): -2.439 ----- ----- 0.374 ----- 0.096 RESID 34 (R): 0.118 ----- ----- -0.591 ----- 0.481 RESID 35 (M): -0.738 ----- ----- -1.393 ----- -0.140 RESID 36 (A): 1.399 ----- ----- -0.785 ----- 0.614 RESID 37 (I): -6.159 ----- ----- 0.221 ----- -0.212 RESID 38 (M): -3.990 ----- ----- -4.816 ----- -0.089 RESID 39 (V): 4.953 ----- ----- -0.714 ----- 0.458 RESID 40 (Q): -0.875 ----- ----- -0.410 ----- -0.292 RESID 42 (P): ----- ----- ----- -2.034 ----- ----- RESID 43 (M): -0.217 ----- ----- -0.327 ----- 0.357 RESID 44 (F): 1.619 ----- ----- -0.531 ----- -0.034 RESID 45 (D): -4.280 ----- ----- -3.019 ----- -0.325 RESID 46 (G): 1.454 ----- ----- -0.608 ----- -0.799 RESID 47 (K): -4.452 ----- ----- -1.580 ----- -0.423 RESID 48 (V): -8.004 ----- ----- -2.450 ----- 0.246 RESID 49 (P): ----- ----- ----- 0.183 ----- ----- RESID 50 (H): 1.216 ----- ----- -1.211 ----- 1.056 RESID 51 (W): -2.959 ----- ----- 0.314 ----- 0.580 RESID 52 (Y): -1.490 ----- ----- -1.327 ----- 0.107 RESID 53 (H): -1.946 ----- ----- 1.441 ----- 0.418 RESID 54 (F): -1.287 ----- ----- 0.977 ----- 0.206 RESID 55 (S): -5.987 ----- ----- -0.464 ----- 0.519 RESID 56 (C): -1.843 ----- ----- 0.518 ----- -1.292 RESID 57 (F): -3.901 ----- ----- -0.547 ----- -0.122 RESID 58 (W): 0.656 ----- ----- -1.562 ----- -0.983 RESID 59 (K): -1.111 ----- ----- -1.166 ----- -0.051 RESID 60 (V): -3.217 ----- ----- -1.030 ----- -0.307 RESID 61 (G): -0.856 ----- ----- 0.849 ----- 0.044 RESID 62 (H): -2.138 ----- ----- -0.504 ----- 0.177 RESID 63 (S): -1.182 ----- ----- -0.692 ----- -0.225 RESID 64 (I): 3.871 ----- ----- -1.188 ----- 0.044 RESID 65 (R): 0.192 ----- ----- 0.370 ----- 0.189 RESID 66 (H): -1.439 ----- ----- -1.106 ----- 1.045 RESID 67 (P): ----- ----- ----- -0.086 ----- ----- RESID 68 (D): -5.677 ----- ----- -1.529 ----- 0.188 RESID 69 (V): 1.428 ----- ----- -1.025 ----- -0.080 RESID 70 (E): -2.624 ----- ----- 0.007 ----- -0.009 RESID 71 (V): -1.862 ----- ----- -0.801 ----- -0.097 RESID 72 (D): 2.788 ----- ----- 0.509 ----- 0.070 RESID 73 (G): -0.550 ----- ----- -1.220 ----- -0.083 RESID 74 (F): -0.613 ----- ----- 0.484 ----- -0.054 RESID 75 (S): -3.543 ----- ----- -0.488 ----- -0.155 RESID 76 (E): -1.136 ----- ----- -0.315 ----- -0.127 RESID 77 (L): -1.684 ----- ----- -0.925 ----- -0.228 RESID 78 (R): -0.735 ----- ----- 0.357 ----- 0.188 RESID 79 (W): -0.166 ----- ----- 0.769 ----- 0.048 RESID 80 (D): -0.345 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.966 ----- ----- -0.322 ----- -0.488 RESID 82 (Q): 2.149 ----- ----- 0.447 ----- 0.369 RESID 83 (Q): -3.895 ----- ----- -0.546 ----- -0.089 RESID 84 (K): -1.376 ----- ----- -0.719 ----- -0.545 RESID 85 (V): 2.062 ----- ----- -0.601 ----- 0.287 RESID 86 (K): -2.259 ----- ----- 0.067 ----- 0.250 RESID 87 (K): -1.507 ----- ----- -1.151 ----- 0.345 RESID 88 (T): 0.158 ----- ----- 0.230 ----- -0.260 RESID 89 (A): 1.904 ----- ----- -0.119 ----- 0.231 RESID 90 (E): -2.606 ----- ----- -0.172 ----- 0.222 RESID 91 (A): -0.873 ----- ----- -0.088 ----- -0.334 RESID 92 (G): -3.573 ----- ----- 0.493 ----- -0.092 RESID 93 (G): -1.070 ----- ----- -0.634 ----- -0.040 RESID 94 (V): -4.229 ----- ----- -1.611 ----- -0.420 RESID 95 (T): -3.712 ----- ----- -0.086 ----- -0.132 RESID 96 (G): -1.663 ----- ----- 0.049 ----- 0.311 RESID 97 (K): -0.905 ----- ----- -0.706 ----- -0.184 RESID 98 (G): 0.516 ----- ----- 0.176 ----- 0.347 RESID 99 (Q): -3.747 ----- ----- 0.205 ----- -0.115 RESID 100 (D): -4.315 ----- ----- 0.192 ----- -0.112 RESID 101 (G): 1.111 ----- ----- -0.078 ----- -0.303 RESID 102 (I): -0.482 ----- ----- 0.575 ----- 0.107 RESID 103 (G): -0.787 ----- ----- -0.227 ----- -0.028 RESID 104 (S): -1.309 ----- ----- 0.611 ----- -0.339 RESID 105 (K): 1.011 ----- ----- -0.309 ----- 0.006 RESID 106 (A): 2.249 ----- ----- 0.492 ----- 0.183 RESID 107 (E): 0.461 ----- ----- -1.238 ----- -0.116 RESID 108 (K): 2.817 ----- ----- -0.272 ----- 0.442 RESID 109 (T): 5.254 ----- ----- -0.658 ----- 0.218 RESID 110 (L): -0.174 ----- ----- -0.866 ----- 0.731 RESID 111 (G): -1.277 ----- ----- 0.513 ----- -0.162 RESID 112 (D): -3.444 ----- ----- -0.305 ----- 0.586 RESID 113 (F): -2.398 ----- ----- -0.158 ----- -0.362 RESID 114 (A): -0.933 ----- ----- 0.143 ----- -0.414 RESID 115 (A): -4.041 ----- ----- -0.554 ----- 0.077 RESID 116 (E): -6.243 ----- ----- -0.594 ----- 0.348 RESID 117 (Y): -2.846 ----- ----- -0.354 ----- -0.507 RESID 118 (A): -1.768 ----- ----- 0.582 ----- 0.592 RESID 119 (K): -2.284 ----- ----- -0.507 ----- -1.989 RESID 120 (S): 3.887 ----- ----- -0.284 ----- 0.168 RESID 122 (R): -4.599 ----- ----- 0.156 ----- 1.114 RESID 123 (S): 3.780 ----- ----- -0.292 ----- 1.758 RESID 124 (T): 3.660 ----- ----- -0.154 ----- 0.790 RESID 125 (C): -0.072 ----- ----- -1.394 ----- -0.229 RESID 126 (K): 0.780 ----- ----- -1.366 ----- 0.525 RESID 127 (G): 4.156 ----- ----- -0.482 ----- 1.491 RESID 128 (C): 2.058 ----- ----- 0.768 ----- 0.410 RESID 129 (M): -0.138 ----- ----- -0.107 ----- -0.076 RESID 130 (E): -0.923 ----- ----- -1.172 ----- 0.825 RESID 131 (K): -3.277 ----- ----- -0.873 ----- 0.011 RESID 132 (I): -2.443 ----- ----- -0.525 ----- 0.149 RESID 133 (E): 1.741 ----- ----- 1.076 ----- 0.160 RESID 134 (K): -1.222 ----- ----- -0.130 ----- -0.324 RESID 135 (G): -1.336 ----- ----- -0.016 ----- 0.009 RESID 136 (Q): -2.682 ----- ----- -1.712 ----- -0.194 RESID 137 (V): -0.440 ----- ----- 0.488 ----- 0.124 RESID 138 (R): -3.102 ----- ----- -0.992 ----- 0.375 RESID 139 (L): -0.154 ----- ----- -0.724 ----- 0.180 RESID 140 (S): 3.082 ----- ----- -2.642 ----- 0.545 RESID 141 (K): -5.205 ----- ----- -0.055 ----- -0.423 RESID 142 (K): -2.264 ----- ----- -3.220 ----- -0.432 RESID 143 (M): -3.713 ----- ----- 0.231 ----- -0.005 RESID 144 (V): -0.100 ----- ----- 0.444 ----- -0.365 RESID 145 (D): 3.865 ----- ----- -1.108 ----- 1.142 RESID 146 (P): ----- -0.162 ----- -0.067 ----- ----- RESID 147 (E): -2.297 ----- ----- -0.742 ----- -0.338 RESID 148 (K): -0.689 ----- ----- -0.008 ----- 0.343 RESID 149 (P): ----- -0.104 ----- 0.538 ----- ----- RESID 150 (Q): 4.700 ----- ----- -0.475 ----- 1.057 RESID 151 (L): -2.524 ----- ----- -1.397 ----- -0.355 RESID 152 (G): -1.360 ----- ----- -0.490 ----- -0.014 RESID 153 (M): -0.869 ----- ----- -0.713 ----- -0.048 RESID 154 (I): -4.033 ----- ----- -0.276 ----- -0.748 RESID 155 (D): -9.623 ----- ----- 1.266 ----- -0.637 RESID 156 (R): -0.684 ----- ----- -0.338 ----- -0.349 RESID 157 (W): -3.530 ----- ----- 0.320 ----- 0.282 RESID 158 (Y): 0.036 ----- ----- -1.476 ----- 0.656 RESID 159 (H): -0.816 ----- ----- 1.887 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.411 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.622 ----- 0.592 RESID 162 (C): 0.576 ----- ----- -0.134 ----- -1.033 RESID 163 (F): 2.822 ----- ----- -0.929 ----- 0.019 RESID 164 (V): -3.734 ----- ----- 0.073 ----- -0.129 RESID 165 (K): -1.247 ----- ----- -0.585 ----- -0.453 RESID 166 (N): -0.075 ----- ----- -0.042 ----- -0.246 RESID 167 (R): -0.940 ----- ----- 0.361 ----- -0.389 RESID 168 (E): -1.012 ----- ----- -0.397 ----- -0.130 RESID 169 (E): 2.205 ----- ----- 0.290 ----- -0.062 RESID 170 (L): -0.738 ----- ----- -0.155 ----- -0.068 RESID 171 (G): 0.132 ----- ----- -0.714 ----- 0.046 RESID 172 (F): 2.426 ----- ----- 1.664 ----- -0.057 RESID 173 (R): 1.550 ----- ----- -0.847 ----- -1.654 RESID 174 (P): ----- -0.331 ----- -0.084 ----- ----- RESID 175 (E): -4.377 ----- ----- -0.029 ----- 0.482 RESID 176 (Y): 2.893 ----- ----- -5.779 ----- 0.442 RESID 177 (S): -4.299 ----- ----- -0.640 ----- -1.501 RESID 178 (A): -2.444 ----- ----- -1.403 ----- -0.095 RESID 179 (S): -4.697 ----- ----- -0.880 ----- -0.765 RESID 180 (Q): -0.905 ----- ----- 0.395 ----- 0.283 RESID 181 (L): -1.961 ----- ----- -0.131 ----- 0.158 RESID 182 (K): 3.397 ----- ----- 0.592 ----- 0.359 RESID 183 (G): -0.999 ----- ----- -0.486 ----- 0.222 RESID 184 (F): -0.474 ----- ----- -0.386 ----- -0.021 RESID 185 (S): -6.893 ----- ----- -0.852 ----- -0.447 RESID 186 (L): -1.162 ----- ----- 0.252 ----- 0.011 RESID 187 (L): -1.283 ----- ----- 0.370 ----- -0.151 RESID 188 (A): -1.810 ----- ----- -0.398 ----- 0.350 RESID 189 (T): 1.144 ----- ----- -0.273 ----- 0.314 RESID 190 (E): -1.769 ----- ----- -0.352 ----- 0.853 RESID 191 (D): -0.687 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.826 ----- ----- 0.381 ----- 0.346 RESID 193 (E): -3.885 ----- ----- -0.862 ----- 0.074 RESID 194 (A): -0.704 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.841 ----- ----- -0.590 ----- 0.361 RESID 196 (K): -0.342 ----- ----- -0.156 ----- 0.259 RESID 197 (K): -3.683 ----- ----- -0.925 ----- -0.507 RESID 198 (Q): -1.342 ----- ----- 0.035 ----- -0.376 RESID 199 (L): -4.642 ----- ----- -0.722 ----- -0.264 RESID 200 (P): ----- ----- ----- -0.326 ----- ----- RESID 201 (G): 0.848 ----- ----- -0.939 ----- -0.263 RESID 202 (V): 1.801 ----- ----- 0.173 ----- 0.377 RESID 203 (K): -0.730 ----- ----- -0.769 ----- 0.030 RESID 204 (S): -0.615 ----- ----- -0.562 ----- -0.020 RESID 205 (E): 4.022 ----- ----- 0.284 ----- 0.096 RESID 206 (G): 0.460 ----- ----- 0.278 ----- 0.226 RESID 207 (K): -3.235 ----- ----- -0.529 ----- -0.346 RESID 208 (R): -2.760 ----- ----- -0.471 ----- -0.320 RESID 209 (K): 3.950 ----- ----- 0.148 ----- 0.432 RESID 210 (G): 2.371 ----- ----- 0.183 ----- 0.493 RESID 211 (D): -0.301 ----- ----- -0.568 ----- -0.140 RESID 212 (E): 0.480 ----- ----- 0.929 ----- 0.530 RESID 213 (V): -1.613 ----- ----- -2.410 ----- -0.315 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 199 Average Difference: 0.882 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 4 Average Difference: 0.175 +/- 0.108 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: 1.016 ppm Count: 209 Average Difference: 0.389 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.038 +/- 0.521 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.335 -0.286 RESID 4 (S): N 117.200 117.200 120.400 -3.200 RESID 4 (S): CA 58.033 58.033 57.528 0.505 RESID 4 (S): H 8.517 8.517 8.465 0.052 RESID 5 (S): N 117.200 117.200 115.129 2.071 RESID 5 (S): CA 57.862 57.862 58.842 -0.980 RESID 5 (S): H 8.360 8.360 8.583 -0.223 RESID 6 (D): N 122.367 122.367 121.100 1.267 RESID 6 (D): CA 53.834 53.834 54.222 -0.388 RESID 6 (D): H 8.319 8.319 8.103 0.216 RESID 7 (K): N 120.499 120.499 120.935 -0.436 RESID 7 (K): CA 55.812 55.812 56.391 -0.578 RESID 7 (K): H 8.147 8.147 7.742 0.405 RESID 8 (L): N 123.053 123.053 122.703 0.350 RESID 8 (L): CA 55.461 55.461 55.134 0.327 RESID 8 (L): H 8.763 8.763 8.686 0.077 RESID 9 (Y): N 110.539 110.539 115.925 -5.386 RESID 9 (Y): CA 53.925 53.925 56.057 -2.132 RESID 9 (Y): H 6.704 6.704 7.450 -0.746 RESID 10 (R): N 120.781 120.781 120.488 0.293 RESID 10 (R): CA 54.084 54.084 54.746 -0.662 RESID 10 (R): H 8.290 8.290 8.813 -0.523 RESID 11 (V): N 122.794 122.794 124.645 -1.851 RESID 11 (V): CA 58.094 58.094 59.636 -1.542 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.202 -4.935 RESID 12 (E): CA 54.241 54.241 54.758 -0.517 RESID 12 (E): H 8.395 8.395 8.368 0.027 RESID 13 (Y): N 118.383 118.383 120.273 -1.890 RESID 13 (Y): CA 56.812 56.812 57.447 -0.635 RESID 13 (Y): H 7.798 7.798 8.355 -0.557 RESID 14 (A): N 125.582 125.582 127.354 -1.772 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.001 3.793 RESID 16 (S): CA 56.576 56.576 56.535 0.041 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.674 2.304 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.564 0.909 RESID 19 (A): N 123.894 123.894 122.942 0.952 RESID 19 (A): CA 51.704 51.704 52.225 -0.521 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.971 -1.279 RESID 20 (S): CA 56.681 56.681 56.598 0.083 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.209 0.064 RESID 21 (C): CA 57.694 57.694 59.471 -1.777 RESID 21 (C): H 8.043 8.043 8.723 -0.680 RESID 22 (K): N 128.187 128.187 129.220 -1.033 RESID 22 (K): CA 55.880 55.880 57.590 -1.710 RESID 22 (K): H 8.556 8.556 8.151 0.405 RESID 23 (K): N 121.212 121.212 119.141 2.071 RESID 23 (K): CA 57.076 57.076 58.064 -0.988 RESID 23 (K): H 8.954 8.954 7.882 1.072 RESID 24 (C): N 116.990 116.990 116.900 0.090 RESID 24 (C): CA 58.788 58.788 57.850 0.938 RESID 24 (C): H 8.159 8.159 8.146 0.013 RESID 25 (S): N 116.069 116.069 113.943 2.126 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.480 -1.880 RESID 26 (E): CA 55.136 55.136 56.770 -1.634 RESID 26 (E): H 8.249 8.249 7.559 0.690 RESID 27 (S): N 116.320 116.320 115.792 0.528 RESID 27 (S): CA 58.834 58.834 58.784 0.050 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.528 3.067 RESID 28 (I): CA 58.173 58.173 58.657 -0.484 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.396 1.667 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.275 1.099 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.666 1.080 RESID 32 (S): CA 58.427 58.427 58.346 0.081 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.537 -2.440 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.463 0.125 RESID 34 (R): CA 53.495 53.495 54.079 -0.584 RESID 34 (R): H 9.076 9.076 8.590 0.486 RESID 35 (M): N 118.607 118.607 119.335 -0.728 RESID 35 (M): CA 53.003 53.003 54.372 -1.369 RESID 35 (M): H 8.521 8.521 8.647 -0.126 RESID 36 (A): N 123.494 123.494 122.051 1.443 RESID 36 (A): CA 49.299 49.299 50.047 -0.748 RESID 36 (A): H 9.440 9.440 8.798 0.642 RESID 37 (I): N 116.136 116.136 121.965 -5.829 RESID 37 (I): CA 59.805 59.805 59.710 0.095 RESID 37 (I): H 7.849 7.849 8.006 -0.157 RESID 38 (M): N 125.094 125.094 128.859 -3.765 RESID 38 (M): CA 52.292 52.292 55.547 -3.255 RESID 38 (M): H 8.242 8.242 8.564 -0.322 RESID 39 (V): N 121.400 121.400 118.281 3.119 RESID 39 (V): CA 59.383 59.383 61.378 -1.995 RESID 39 (V): H 8.523 8.523 7.596 0.927 RESID 40 (Q): N 123.935 123.935 126.739 -2.804 RESID 40 (Q): CA 55.578 55.578 56.196 -0.618 RESID 40 (Q): H 8.402 8.402 8.666 -0.264 RESID 42 (P): CA 62.881 62.881 64.405 -1.524 RESID 43 (M): N 116.094 116.094 116.373 -0.279 RESID 43 (M): CA 55.596 55.596 56.030 -0.434 RESID 43 (M): H 8.014 8.014 7.621 0.393 RESID 44 (F): N 115.285 115.285 113.949 1.336 RESID 44 (F): CA 54.826 54.826 55.418 -0.592 RESID 44 (F): H 7.038 7.038 7.084 -0.046 RESID 45 (D): N 118.794 118.794 122.105 -3.311 RESID 45 (D): CA 53.162 53.162 55.857 -2.695 RESID 45 (D): H 8.373 8.373 8.592 -0.219 RESID 46 (G): N 110.990 110.990 110.230 0.760 RESID 46 (G): CA 44.234 44.234 44.704 -0.470 RESID 46 (G): H 7.382 7.382 8.077 -0.695 RESID 47 (K): N 116.894 116.894 121.531 -4.637 RESID 47 (K): CA 54.030 54.030 54.498 -0.468 RESID 47 (K): H 8.049 8.049 8.236 -0.187 RESID 48 (V): N 116.436 116.436 123.958 -7.522 RESID 48 (V): CA 56.703 56.703 58.480 -1.777 RESID 48 (V): H 8.920 8.920 8.739 0.181 RESID 49 (P): CA 61.596 61.596 61.381 0.215 RESID 50 (H): N 124.294 124.294 123.095 1.199 RESID 50 (H): CA 53.907 53.907 55.105 -1.198 RESID 50 (H): H 8.678 8.678 7.610 1.068 RESID 51 (W): N 121.479 121.479 124.404 -2.925 RESID 51 (W): CA 57.129 57.129 56.803 0.326 RESID 51 (W): H 8.756 8.756 8.167 0.589 RESID 52 (Y): N 114.163 114.163 115.632 -1.469 RESID 52 (Y): CA 56.066 56.066 57.392 -1.325 RESID 52 (Y): H 9.313 9.313 9.196 0.117 RESID 53 (H): N 118.763 118.763 120.696 -1.933 RESID 53 (H): CA 59.604 59.604 58.165 1.439 RESID 53 (H): H 8.838 8.838 8.418 0.420 RESID 54 (F): N 123.038 123.038 124.337 -1.299 RESID 54 (F): CA 63.458 63.458 62.484 0.974 RESID 54 (F): H 8.501 8.501 8.293 0.208 RESID 55 (S): N 108.978 108.978 114.949 -5.971 RESID 55 (S): CA 61.219 61.219 61.679 -0.460 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.589 -1.850 RESID 56 (C): CA 62.790 62.790 62.284 0.506 RESID 56 (C): H 7.016 7.016 8.312 -1.296 RESID 57 (F): N 117.761 117.761 121.744 -3.983 RESID 57 (F): CA 60.929 60.929 61.697 -0.768 RESID 57 (F): H 8.017 8.017 8.179 -0.162 RESID 58 (W): N 114.702 114.702 114.539 0.163 RESID 58 (W): CA 56.453 56.453 58.179 -1.726 RESID 58 (W): H 6.496 6.496 7.545 -1.049 RESID 59 (K): N 117.393 117.393 118.439 -1.046 RESID 59 (K): CA 56.514 56.514 57.725 -1.211 RESID 59 (K): H 7.539 7.539 7.590 -0.051 RESID 60 (V): N 114.682 114.682 117.705 -3.023 RESID 60 (V): CA 62.105 62.105 62.510 -0.405 RESID 60 (V): H 7.072 7.072 7.398 -0.326 RESID 61 (G): N 105.827 105.827 106.562 -0.735 RESID 61 (G): CA 45.394 45.394 44.671 0.723 RESID 61 (G): H 7.428 7.428 7.324 0.104 RESID 62 (H): N 119.294 119.294 121.540 -2.246 RESID 62 (H): CA 55.540 55.540 56.666 -1.126 RESID 62 (H): H 7.560 7.560 7.333 0.227 RESID 63 (S): N 116.800 116.800 117.839 -1.039 RESID 63 (S): CA 57.052 57.052 57.821 -0.769 RESID 63 (S): H 8.374 8.374 8.533 -0.159 RESID 64 (I): N 125.724 125.724 122.713 3.011 RESID 64 (I): CA 60.192 60.192 60.726 -0.534 RESID 64 (I): H 8.765 8.765 8.673 0.092 RESID 65 (R): N 126.352 126.352 124.860 1.492 RESID 65 (R): CA 56.787 56.787 56.549 0.238 RESID 65 (R): H 8.989 8.989 8.446 0.543 RESID 66 (H): N 115.852 115.852 117.289 -1.437 RESID 66 (H): CA 51.801 51.801 52.916 -1.115 RESID 66 (H): H 8.828 8.828 7.784 1.044 RESID 67 (P): CA 65.218 65.218 65.296 -0.078 RESID 68 (D): N 110.757 110.757 116.345 -5.588 RESID 68 (D): CA 54.924 54.924 56.326 -1.402 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.297 1.325 RESID 69 (V): CA 62.228 62.228 63.602 -1.374 RESID 69 (V): H 7.165 7.165 7.205 -0.040 RESID 70 (E): N 115.759 115.759 119.744 -3.985 RESID 70 (E): CA 57.436 57.436 57.862 -0.426 RESID 70 (E): H 7.841 7.841 7.955 -0.114 RESID 71 (V): N 117.015 117.015 118.845 -1.830 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.903 -0.096 RESID 72 (D): N 131.432 131.432 128.649 2.783 RESID 72 (D): CA 55.707 55.707 55.191 0.516 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.485 -0.539 RESID 73 (G): CA 44.920 44.920 46.144 -1.224 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.133 -0.600 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.706 -3.552 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.302 -0.315 RESID 76 (E): H 7.404 7.404 7.529 -0.125 RESID 77 (L): N 118.235 118.235 119.914 -1.679 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.283 -0.225 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.412 0.206 RESID 79 (W): N 124.564 124.564 124.723 -0.159 RESID 79 (W): CA 61.693 61.693 60.921 0.772 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.688 -0.963 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.124 2.152 RESID 82 (Q): CA 59.376 59.376 58.927 0.449 RESID 82 (Q): H 8.113 8.113 7.742 0.371 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.095 -0.545 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.432 -1.380 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 119.004 2.049 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 119.017 -1.495 RESID 87 (K): CA 58.507 58.507 59.662 -1.155 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 116.756 -0.739 RESID 88 (T): CA 66.081 66.081 66.266 -0.185 RESID 88 (T): H 7.837 7.837 8.213 -0.376 RESID 89 (A): N 123.210 123.210 123.708 -0.498 RESID 89 (A): CA 54.197 54.197 55.075 -0.878 RESID 89 (A): H 7.830 7.830 7.958 -0.128 RESID 90 (E): N 116.765 116.765 118.891 -2.126 RESID 90 (E): CA 57.866 57.866 59.127 -1.261 RESID 90 (E): H 7.712 7.712 7.542 0.170 RESID 91 (A): N 120.568 120.568 121.713 -1.145 RESID 91 (A): CA 52.512 52.512 53.656 -1.144 RESID 91 (A): H 7.473 7.473 7.965 -0.492 RESID 92 (G): N 106.372 106.372 105.655 0.717 RESID 92 (G): CA 45.200 45.200 45.194 0.006 RESID 92 (G): H 7.896 7.896 7.553 0.343 RESID 93 (G): N 106.355 106.355 111.508 -5.153 RESID 93 (G): CA 44.404 44.404 44.764 -0.360 RESID 93 (G): H 7.772 7.772 7.840 -0.068 RESID 94 (V): N 118.147 118.147 119.148 -1.001 RESID 94 (V): CA 61.921 61.921 59.906 2.015 RESID 94 (V): H 7.838 7.838 7.796 0.042 RESID 95 (T): N 116.905 116.905 116.539 0.366 RESID 95 (T): CA 61.544 61.544 61.184 0.360 RESID 95 (T): H 8.147 8.147 8.672 -0.525 RESID 96 (G): N 110.815 110.815 108.731 2.084 RESID 96 (G): CA 44.858 44.858 44.461 0.398 RESID 96 (G): H 8.318 8.318 7.767 0.551 RESID 97 (K): N 120.781 120.781 122.696 -1.915 RESID 97 (K): CA 55.966 55.966 55.901 0.065 RESID 97 (K): H 8.245 8.245 8.385 -0.140 RESID 98 (G): N 109.911 109.911 107.762 2.149 RESID 98 (G): CA 45.016 45.016 44.707 0.309 RESID 98 (G): H 8.485 8.485 8.012 0.473 RESID 99 (Q): N 119.745 119.745 121.415 -1.670 RESID 99 (Q): CA 55.478 55.478 55.851 -0.373 RESID 99 (Q): H 8.291 8.291 8.465 -0.174 RESID 100 (D): N 120.767 120.767 120.226 0.541 RESID 100 (D): CA 54.258 54.258 54.830 -0.572 RESID 100 (D): H 8.372 8.372 8.323 0.049 RESID 101 (G): N 108.642 108.642 113.062 -4.420 RESID 101 (G): CA 45.087 45.087 44.807 0.280 RESID 101 (G): H 8.273 8.273 8.585 -0.312 RESID 102 (I): N 119.653 119.653 120.916 -1.263 RESID 102 (I): CA 61.114 61.114 59.857 1.257 RESID 102 (I): H 7.990 7.990 7.546 0.444 RESID 103 (G): N 112.288 112.288 111.384 0.904 RESID 103 (G): CA 44.990 44.990 44.975 0.015 RESID 103 (G): H 8.517 8.517 8.202 0.315 RESID 104 (S): N 115.552 115.552 115.650 -0.098 RESID 104 (S): CA 58.120 58.120 59.213 -1.093 RESID 104 (S): H 8.163 8.163 8.514 -0.351 RESID 105 (K): N 122.601 122.601 122.821 -0.220 RESID 105 (K): CA 56.058 56.058 54.923 1.135 RESID 105 (K): H 8.337 8.337 7.888 0.449 RESID 106 (A): N 124.219 124.219 123.107 1.112 RESID 106 (A): CA 52.213 52.213 53.597 -1.384 RESID 106 (A): H 8.153 8.153 8.227 -0.074 RESID 107 (E): N 119.472 119.472 117.889 1.583 RESID 107 (E): CA 55.794 55.794 56.747 -0.953 RESID 107 (E): H 8.239 8.239 8.506 -0.267 RESID 108 (K): N 123.677 123.677 120.962 2.715 RESID 108 (K): CA 56.383 56.383 55.829 0.554 RESID 108 (K): H 8.605 8.605 8.161 0.444 RESID 109 (T): N 115.958 115.958 115.210 0.748 RESID 109 (T): CA 62.041 62.041 63.531 -1.490 RESID 109 (T): H 8.021 8.021 7.311 0.710 RESID 110 (L): N 127.056 127.056 127.775 -0.719 RESID 110 (L): CA 54.258 54.258 55.278 -1.020 RESID 110 (L): H 8.920 8.920 8.019 0.901 RESID 111 (G): N 106.863 106.863 108.557 -1.694 RESID 111 (G): CA 45.622 45.622 45.178 0.444 RESID 111 (G): H 8.418 8.418 8.618 -0.200 RESID 112 (D): N 115.365 115.365 118.775 -3.410 RESID 112 (D): CA 53.565 53.565 54.018 -0.453 RESID 112 (D): H 8.680 8.680 8.191 0.489 RESID 113 (F): N 115.749 115.749 117.960 -2.211 RESID 113 (F): CA 56.112 56.112 56.332 -0.220 RESID 113 (F): H 7.232 7.232 7.513 -0.281 RESID 114 (A): N 123.603 123.603 124.606 -1.003 RESID 114 (A): CA 50.537 50.537 50.405 0.132 RESID 114 (A): H 8.392 8.392 8.817 -0.425 RESID 115 (A): N 118.473 118.473 122.501 -4.028 RESID 115 (A): CA 50.203 50.203 50.763 -0.560 RESID 115 (A): H 8.616 8.616 8.536 0.080 RESID 116 (E): N 114.847 114.847 121.075 -6.228 RESID 116 (E): CA 54.311 54.311 54.913 -0.602 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.124 -2.825 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.425 -0.504 RESID 118 (A): N 124.586 124.586 126.338 -1.752 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.131 -2.279 RESID 119 (K): CA 58.120 58.120 58.621 -0.501 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.463 3.887 RESID 120 (S): CA 56.997 56.997 57.277 -0.280 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.584 -4.590 RESID 122 (R): CA 56.532 56.532 56.383 0.149 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.733 3.661 RESID 124 (T): CA 61.652 61.652 61.806 -0.153 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.577 -0.075 RESID 125 (C): CA 57.197 57.197 58.583 -1.386 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.606 0.788 RESID 126 (K): CA 55.136 55.136 56.485 -1.349 RESID 126 (K): H 8.638 8.638 8.010 0.628 RESID 127 (G): N 111.594 111.594 107.451 4.143 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.670 1.484 RESID 128 (C): N 119.591 119.591 117.546 2.045 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.695 0.408 RESID 129 (M): N 117.296 117.296 117.436 -0.140 RESID 129 (M): CA 56.505 56.505 56.605 -0.099 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.708 -1.174 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.880 -0.866 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.657 -2.416 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.109 1.089 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.429 -1.218 RESID 134 (K): CA 57.971 57.971 58.099 -0.128 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.033 -1.330 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.875 -2.676 RESID 136 (Q): CA 54.504 54.504 56.213 -1.709 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.084 -0.448 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.579 -3.109 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.772 -0.157 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.662 3.104 RESID 140 (S): CA 54.504 54.504 57.226 -2.722 RESID 140 (S): H 9.278 9.278 8.737 0.541 RESID 141 (K): N 118.714 118.714 124.325 -5.611 RESID 141 (K): CA 54.680 54.680 54.150 0.530 RESID 141 (K): H 7.840 7.840 8.120 -0.280 RESID 142 (K): N 126.494 126.494 125.489 1.005 RESID 142 (K): CA 54.522 54.522 57.610 -3.088 RESID 142 (K): H 8.063 8.063 8.083 -0.020 RESID 143 (M): N 119.894 119.894 123.057 -3.163 RESID 143 (M): CA 54.675 54.675 55.033 -0.358 RESID 143 (M): H 8.804 8.804 8.617 0.187 RESID 144 (V): N 122.028 122.028 122.427 -0.399 RESID 144 (V): CA 61.645 61.645 61.223 0.422 RESID 144 (V): H 8.193 8.193 8.279 -0.086 RESID 145 (D): N 131.694 131.694 127.271 4.423 RESID 145 (D): CA 50.326 50.326 50.370 -0.043 RESID 145 (D): H 9.811 9.811 8.676 1.135 RESID 146 (P): HA 4.108 4.108 4.232 -0.124 RESID 146 (P): CA 64.107 64.107 64.193 -0.086 RESID 147 (E): N 115.294 115.294 117.868 -2.574 RESID 147 (E): CA 56.541 56.541 57.240 -0.699 RESID 147 (E): H 8.320 8.320 8.730 -0.410 RESID 148 (K): N 117.929 117.929 119.289 -1.360 RESID 148 (K): CA 53.097 53.097 53.419 -0.322 RESID 148 (K): H 7.660 7.660 7.401 0.259 RESID 149 (P): HA 4.233 4.233 4.310 -0.077 RESID 149 (P): CA 64.886 64.886 64.483 0.403 RESID 150 (Q): N 119.531 119.531 116.193 3.338 RESID 150 (Q): CA 56.883 56.883 57.287 -0.404 RESID 150 (Q): H 9.378 9.378 8.319 1.059 RESID 151 (L): N 117.441 117.441 118.203 -0.762 RESID 151 (L): CA 54.333 54.333 55.681 -1.348 RESID 151 (L): H 7.142 7.142 7.458 -0.316 RESID 152 (G): N 103.991 103.991 105.177 -1.186 RESID 152 (G): CA 44.272 44.272 44.761 -0.489 RESID 152 (G): H 7.441 7.441 7.453 -0.012 RESID 153 (M): N 120.094 120.094 121.887 -1.793 RESID 153 (M): CA 55.456 55.456 55.887 -0.431 RESID 153 (M): H 8.224 8.224 8.348 -0.124 RESID 154 (I): N 121.419 121.419 125.065 -3.646 RESID 154 (I): CA 58.867 58.867 59.331 -0.464 RESID 154 (I): H 8.168 8.168 8.757 -0.589 RESID 155 (D): N 118.739 118.739 128.251 -9.512 RESID 155 (D): CA 55.803 55.803 54.483 1.320 RESID 155 (D): H 7.966 7.966 8.572 -0.606 RESID 156 (R): N 123.603 123.603 124.254 -0.651 RESID 156 (R): CA 54.689 54.689 55.036 -0.347 RESID 156 (R): H 7.803 7.803 8.143 -0.340 RESID 157 (W): N 122.394 122.394 125.914 -3.520 RESID 157 (W): CA 56.769 56.769 56.444 0.325 RESID 157 (W): H 8.527 8.527 8.241 0.286 RESID 158 (Y): N 114.400 114.400 114.342 0.058 RESID 158 (Y): CA 56.389 56.389 57.866 -1.477 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.409 -0.806 RESID 159 (H): CA 57.330 57.330 55.462 1.868 RESID 159 (H): H 9.511 9.511 8.250 1.261 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.706 1.412 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.639 0.568 RESID 162 (C): CA 62.166 62.166 62.302 -0.136 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.010 2.825 RESID 163 (F): CA 60.820 60.820 61.744 -0.924 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.594 -3.736 RESID 164 (V): CA 66.673 66.673 66.602 0.071 RESID 164 (V): H 8.235 8.235 8.361 -0.126 RESID 165 (K): N 118.473 118.473 119.711 -1.238 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.728 -0.079 RESID 166 (N): CA 52.635 52.635 52.678 -0.043 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.084 -0.939 RESID 167 (R): CA 60.481 60.481 60.119 0.362 RESID 167 (R): H 7.119 7.119 7.507 -0.388 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.427 2.312 RESID 169 (E): CA 58.892 58.892 58.525 0.367 RESID 169 (E): H 8.395 8.395 8.449 -0.054 RESID 170 (L): N 115.955 115.955 116.246 -0.291 RESID 170 (L): CA 54.925 54.925 54.933 -0.008 RESID 170 (L): H 7.761 7.761 7.758 0.003 RESID 171 (G): N 106.618 106.618 106.393 0.225 RESID 171 (G): CA 45.188 45.188 45.713 -0.525 RESID 171 (G): H 7.734 7.734 7.666 0.068 RESID 172 (F): N 123.738 123.738 121.306 2.432 RESID 172 (F): CA 57.734 57.734 56.053 1.681 RESID 172 (F): H 8.125 8.125 8.174 -0.049 RESID 173 (R): N 126.794 126.794 125.238 1.556 RESID 173 (R): CA 55.154 55.154 55.996 -0.842 RESID 173 (R): H 5.925 5.925 7.581 -1.656 RESID 174 (P): HA 4.175 4.175 4.506 -0.332 RESID 174 (P): CA 65.163 65.163 65.245 -0.081 RESID 175 (E): N 112.619 112.619 116.970 -4.351 RESID 175 (E): CA 56.944 56.944 56.993 -0.049 RESID 175 (E): H 8.966 8.966 8.482 0.484 RESID 176 (Y): N 122.386 122.386 119.495 2.891 RESID 176 (Y): CA 52.993 52.993 58.783 -5.790 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.516 -4.264 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.625 -1.499 RESID 178 (A): N 121.897 121.897 124.340 -2.443 RESID 178 (A): CA 53.959 53.959 55.356 -1.397 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.079 -4.716 RESID 179 (S): CA 58.892 58.892 59.769 -0.877 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.303 -0.963 RESID 180 (Q): CA 55.953 55.953 55.653 0.300 RESID 180 (Q): H 7.598 7.598 7.311 0.287 RESID 181 (L): N 119.508 119.508 121.422 -1.914 RESID 181 (L): CA 55.136 55.136 55.242 -0.106 RESID 181 (L): H 7.652 7.652 7.477 0.175 RESID 182 (K): N 128.519 128.519 125.091 3.428 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.691 0.397 RESID 183 (G): N 113.965 113.965 114.939 -0.974 RESID 183 (G): CA 44.902 44.902 45.407 -0.505 RESID 183 (G): H 8.929 8.929 8.701 0.228 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 62.030 -0.416 RESID 184 (F): H 8.162 8.162 8.186 -0.024 RESID 185 (S): N 107.653 107.653 114.538 -6.885 RESID 185 (S): CA 60.578 60.578 61.422 -0.844 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.979 -1.141 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.078 -1.279 RESID 187 (L): CA 54.130 54.130 53.755 0.375 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.049 -1.797 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.393 0.360 RESID 189 (T): N 118.939 118.939 117.779 1.160 RESID 189 (T): CA 67.109 67.109 67.375 -0.266 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.260 -1.775 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.300 -0.294 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.872 0.341 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.141 0.077 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.850 -0.841 RESID 195 (L): CA 57.254 57.254 57.842 -0.587 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.263 -0.344 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.980 -3.682 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.828 -0.506 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.251 0.030 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.439 -4.611 RESID 199 (L): CA 51.380 51.380 52.104 -0.724 RESID 199 (L): H 8.025 8.025 8.287 -0.262 RESID 200 (P): CA 63.527 63.527 63.800 -0.273 RESID 201 (G): N 108.409 108.409 107.074 1.335 RESID 201 (G): CA 44.297 44.297 45.007 -0.710 RESID 201 (G): H 8.370 8.370 8.620 -0.250 RESID 202 (V): N 120.044 120.044 116.817 3.227 RESID 202 (V): CA 61.298 61.298 63.220 -1.922 RESID 202 (V): H 8.050 8.050 7.991 0.059 RESID 203 (K): N 124.891 124.891 122.166 2.725 RESID 203 (K): CA 55.636 55.636 56.675 -1.039 RESID 203 (K): H 8.350 8.350 8.167 0.183 RESID 204 (S): N 117.895 117.895 114.092 3.803 RESID 204 (S): CA 57.849 57.849 58.801 -0.952 RESID 204 (S): H 8.375 8.375 7.940 0.435 RESID 205 (E): N 123.136 123.136 121.938 1.198 RESID 205 (E): CA 56.237 56.237 55.841 0.396 RESID 205 (E): H 8.516 8.516 8.067 0.449 RESID 206 (G): N 109.546 109.546 110.741 -1.195 RESID 206 (G): CA 44.867 44.867 44.730 0.137 RESID 206 (G): H 8.378 8.378 8.325 0.053 RESID 207 (K): N 120.795 120.795 120.872 -0.077 RESID 207 (K): CA 55.675 55.675 56.885 -1.210 RESID 207 (K): H 8.120 8.120 8.481 -0.361 RESID 208 (R): N 122.719 122.719 120.125 2.594 RESID 208 (R): CA 55.610 55.610 55.815 -0.205 RESID 208 (R): H 8.403 8.403 7.986 0.417 RESID 209 (K): N 122.771 122.771 125.577 -2.806 RESID 209 (K): CA 56.294 56.294 56.361 -0.067 RESID 209 (K): H 8.344 8.344 8.552 -0.208 RESID 210 (G): N 110.488 110.488 112.369 -1.881 RESID 210 (G): CA 45.060 45.060 44.506 0.554 RESID 210 (G): H 8.587 8.587 8.510 0.077 RESID 211 (D): N 120.011 120.011 124.980 -4.969 RESID 211 (D): CA 53.933 53.933 54.547 -0.614 RESID 211 (D): H 8.192 8.192 8.621 -0.429 RESID 212 (E): N 120.328 120.328 124.674 -4.346 RESID 212 (E): CA 56.435 56.435 56.106 0.329 RESID 212 (E): H 8.386 8.386 8.416 -0.030 RESID 213 (V): N 119.504 119.504 124.761 -5.257 RESID 213 (V): CA 61.539 61.539 62.309 -0.770 RESID 213 (V): H 8.070 8.070 8.201 -0.131 N HA C CA CB H RESID 4 (S): -3.200 ----- ----- 0.505 ----- 0.052 RESID 5 (S): 2.071 ----- ----- -0.980 ----- -0.223 RESID 6 (D): 1.267 ----- ----- -0.388 ----- 0.216 RESID 7 (K): -0.436 ----- ----- -0.578 ----- 0.405 RESID 8 (L): 0.350 ----- ----- 0.327 ----- 0.077 RESID 9 (Y): -5.386 ----- ----- -2.132 ----- -0.746 RESID 10 (R): 0.293 ----- ----- -0.662 ----- -0.523 RESID 11 (V): -1.851 ----- ----- -1.542 ----- 0.105 RESID 12 (E): -4.935 ----- ----- -0.517 ----- 0.027 RESID 13 (Y): -1.890 ----- ----- -0.635 ----- -0.557 RESID 14 (A): -1.772 ----- ----- 0.871 ----- 0.645 RESID 15 (K): -1.792 ----- ----- -0.479 ----- -1.950 RESID 16 (S): 3.793 ----- ----- 0.041 ----- 0.313 RESID 17 (G): 2.304 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -4.664 ----- ----- -0.099 ----- 0.909 RESID 19 (A): 0.952 ----- ----- -0.521 ----- 0.704 RESID 20 (S): -1.279 ----- ----- 0.083 ----- 0.289 RESID 21 (C): 0.064 ----- ----- -1.777 ----- -0.680 RESID 22 (K): -1.033 ----- ----- -1.710 ----- 0.405 RESID 23 (K): 2.071 ----- ----- -0.988 ----- 1.072 RESID 24 (C): 0.090 ----- ----- 0.938 ----- 0.013 RESID 25 (S): 2.126 ----- ----- 0.819 ----- -0.184 RESID 26 (E): -1.880 ----- ----- -1.634 ----- 0.690 RESID 27 (S): 0.528 ----- ----- 0.050 ----- 0.059 RESID 28 (I): 3.067 ----- ----- -0.484 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.667 ----- ----- -0.186 ----- 0.425 RESID 31 (D): 0.000 ----- ----- 1.099 ----- 0.217 RESID 32 (S): 1.080 ----- ----- 0.081 ----- 0.137 RESID 33 (L): -2.440 ----- ----- 0.371 ----- 0.096 RESID 34 (R): 0.125 ----- ----- -0.584 ----- 0.486 RESID 35 (M): -0.728 ----- ----- -1.369 ----- -0.126 RESID 36 (A): 1.443 ----- ----- -0.748 ----- 0.642 RESID 37 (I): -5.829 ----- ----- 0.095 ----- -0.157 RESID 38 (M): -3.765 ----- ----- -3.255 ----- -0.322 RESID 39 (V): 3.119 ----- ----- -1.995 ----- 0.927 RESID 40 (Q): -2.804 ----- ----- -0.618 ----- -0.264 RESID 42 (P): ----- ----- ----- -1.524 ----- ----- RESID 43 (M): -0.279 ----- ----- -0.434 ----- 0.393 RESID 44 (F): 1.336 ----- ----- -0.592 ----- -0.046 RESID 45 (D): -3.311 ----- ----- -2.695 ----- -0.219 RESID 46 (G): 0.760 ----- ----- -0.470 ----- -0.695 RESID 47 (K): -4.637 ----- ----- -0.468 ----- -0.187 RESID 48 (V): -7.522 ----- ----- -1.777 ----- 0.181 RESID 49 (P): ----- ----- ----- 0.215 ----- ----- RESID 50 (H): 1.199 ----- ----- -1.198 ----- 1.068 RESID 51 (W): -2.925 ----- ----- 0.326 ----- 0.589 RESID 52 (Y): -1.469 ----- ----- -1.325 ----- 0.117 RESID 53 (H): -1.933 ----- ----- 1.439 ----- 0.420 RESID 54 (F): -1.299 ----- ----- 0.974 ----- 0.208 RESID 55 (S): -5.971 ----- ----- -0.460 ----- 0.517 RESID 56 (C): -1.850 ----- ----- 0.506 ----- -1.296 RESID 57 (F): -3.983 ----- ----- -0.768 ----- -0.162 RESID 58 (W): 0.163 ----- ----- -1.726 ----- -1.049 RESID 59 (K): -1.046 ----- ----- -1.211 ----- -0.051 RESID 60 (V): -3.023 ----- ----- -0.405 ----- -0.326 RESID 61 (G): -0.735 ----- ----- 0.723 ----- 0.104 RESID 62 (H): -2.246 ----- ----- -1.126 ----- 0.227 RESID 63 (S): -1.039 ----- ----- -0.769 ----- -0.159 RESID 64 (I): 3.011 ----- ----- -0.534 ----- 0.092 RESID 65 (R): 1.492 ----- ----- 0.238 ----- 0.543 RESID 66 (H): -1.437 ----- ----- -1.115 ----- 1.044 RESID 67 (P): ----- ----- ----- -0.078 ----- ----- RESID 68 (D): -5.588 ----- ----- -1.402 ----- 0.178 RESID 69 (V): 1.325 ----- ----- -1.374 ----- -0.040 RESID 70 (E): -3.985 ----- ----- -0.426 ----- -0.114 RESID 71 (V): -1.830 ----- ----- -0.802 ----- -0.096 RESID 72 (D): 2.783 ----- ----- 0.516 ----- 0.070 RESID 73 (G): -0.539 ----- ----- -1.224 ----- -0.085 RESID 74 (F): -0.600 ----- ----- 0.486 ----- -0.053 RESID 75 (S): -3.552 ----- ----- -0.486 ----- -0.155 RESID 76 (E): -1.134 ----- ----- -0.315 ----- -0.125 RESID 77 (L): -1.679 ----- ----- -0.929 ----- -0.225 RESID 78 (R): -0.737 ----- ----- 0.360 ----- 0.206 RESID 79 (W): -0.159 ----- ----- 0.772 ----- 0.050 RESID 80 (D): -0.341 ----- ----- -0.701 ----- 0.296 RESID 81 (D): -0.963 ----- ----- -0.319 ----- -0.486 RESID 82 (Q): 2.152 ----- ----- 0.449 ----- 0.371 RESID 83 (Q): -3.901 ----- ----- -0.545 ----- -0.090 RESID 84 (K): -1.380 ----- ----- -0.719 ----- -0.546 RESID 85 (V): 2.049 ----- ----- -0.601 ----- 0.287 RESID 86 (K): -2.251 ----- ----- 0.069 ----- 0.252 RESID 87 (K): -1.495 ----- ----- -1.155 ----- 0.347 RESID 88 (T): -0.739 ----- ----- -0.185 ----- -0.376 RESID 89 (A): -0.498 ----- ----- -0.878 ----- -0.128 RESID 90 (E): -2.126 ----- ----- -1.261 ----- 0.170 RESID 91 (A): -1.145 ----- ----- -1.144 ----- -0.492 RESID 92 (G): 0.717 ----- ----- 0.006 ----- 0.343 RESID 93 (G): -5.153 ----- ----- -0.360 ----- -0.068 RESID 94 (V): -1.001 ----- ----- 2.015 ----- 0.042 RESID 95 (T): 0.366 ----- ----- 0.360 ----- -0.525 RESID 96 (G): 2.084 ----- ----- 0.398 ----- 0.551 RESID 97 (K): -1.915 ----- ----- 0.065 ----- -0.140 RESID 98 (G): 2.149 ----- ----- 0.309 ----- 0.473 RESID 99 (Q): -1.670 ----- ----- -0.373 ----- -0.174 RESID 100 (D): 0.541 ----- ----- -0.572 ----- 0.049 RESID 101 (G): -4.420 ----- ----- 0.280 ----- -0.312 RESID 102 (I): -1.263 ----- ----- 1.257 ----- 0.444 RESID 103 (G): 0.904 ----- ----- 0.015 ----- 0.315 RESID 104 (S): -0.098 ----- ----- -1.093 ----- -0.351 RESID 105 (K): -0.220 ----- ----- 1.135 ----- 0.449 RESID 106 (A): 1.112 ----- ----- -1.384 ----- -0.074 RESID 107 (E): 1.583 ----- ----- -0.953 ----- -0.267 RESID 108 (K): 2.715 ----- ----- 0.554 ----- 0.444 RESID 109 (T): 0.748 ----- ----- -1.490 ----- 0.710 RESID 110 (L): -0.719 ----- ----- -1.020 ----- 0.901 RESID 111 (G): -1.694 ----- ----- 0.444 ----- -0.200 RESID 112 (D): -3.410 ----- ----- -0.453 ----- 0.489 RESID 113 (F): -2.211 ----- ----- -0.220 ----- -0.281 RESID 114 (A): -1.003 ----- ----- 0.132 ----- -0.425 RESID 115 (A): -4.028 ----- ----- -0.560 ----- 0.080 RESID 116 (E): -6.228 ----- ----- -0.602 ----- 0.349 RESID 117 (Y): -2.825 ----- ----- -0.351 ----- -0.504 RESID 118 (A): -1.752 ----- ----- 0.585 ----- 0.590 RESID 119 (K): -2.279 ----- ----- -0.501 ----- -1.990 RESID 120 (S): 3.887 ----- ----- -0.280 ----- 0.170 RESID 122 (R): -4.590 ----- ----- 0.149 ----- 1.114 RESID 123 (S): 3.780 ----- ----- -0.295 ----- 1.758 RESID 124 (T): 3.661 ----- ----- -0.153 ----- 0.791 RESID 125 (C): -0.075 ----- ----- -1.386 ----- -0.228 RESID 126 (K): 0.788 ----- ----- -1.349 ----- 0.628 RESID 127 (G): 4.143 ----- ----- -0.486 ----- 1.484 RESID 128 (C): 2.045 ----- ----- 0.769 ----- 0.408 RESID 129 (M): -0.140 ----- ----- -0.099 ----- -0.077 RESID 130 (E): -0.920 ----- ----- -1.174 ----- 0.824 RESID 131 (K): -3.280 ----- ----- -0.866 ----- 0.011 RESID 132 (I): -2.416 ----- ----- -0.527 ----- 0.149 RESID 133 (E): 1.750 ----- ----- 1.089 ----- 0.158 RESID 134 (K): -1.218 ----- ----- -0.128 ----- -0.323 RESID 135 (G): -1.330 ----- ----- -0.017 ----- 0.011 RESID 136 (Q): -2.676 ----- ----- -1.709 ----- -0.191 RESID 137 (V): -0.448 ----- ----- 0.486 ----- 0.124 RESID 138 (R): -3.109 ----- ----- -0.987 ----- 0.375 RESID 139 (L): -0.157 ----- ----- -0.721 ----- 0.176 RESID 140 (S): 3.104 ----- ----- -2.722 ----- 0.541 RESID 141 (K): -5.611 ----- ----- 0.530 ----- -0.280 RESID 142 (K): 1.005 ----- ----- -3.088 ----- -0.020 RESID 143 (M): -3.163 ----- ----- -0.358 ----- 0.187 RESID 144 (V): -0.399 ----- ----- 0.422 ----- -0.086 RESID 145 (D): 4.423 ----- ----- -0.043 ----- 1.135 RESID 146 (P): ----- -0.124 ----- -0.086 ----- ----- RESID 147 (E): -2.574 ----- ----- -0.699 ----- -0.410 RESID 148 (K): -1.360 ----- ----- -0.322 ----- 0.259 RESID 149 (P): ----- -0.077 ----- 0.403 ----- ----- RESID 150 (Q): 3.338 ----- ----- -0.404 ----- 1.059 RESID 151 (L): -0.762 ----- ----- -1.348 ----- -0.316 RESID 152 (G): -1.186 ----- ----- -0.489 ----- -0.012 RESID 153 (M): -1.793 ----- ----- -0.431 ----- -0.124 RESID 154 (I): -3.646 ----- ----- -0.464 ----- -0.589 RESID 155 (D): -9.512 ----- ----- 1.320 ----- -0.606 RESID 156 (R): -0.651 ----- ----- -0.347 ----- -0.340 RESID 157 (W): -3.520 ----- ----- 0.325 ----- 0.286 RESID 158 (Y): 0.058 ----- ----- -1.477 ----- 0.653 RESID 159 (H): -0.806 ----- ----- 1.868 ----- 1.261 RESID 160 (P): ----- -0.101 ----- 1.412 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.619 ----- 0.594 RESID 162 (C): 0.568 ----- ----- -0.136 ----- -1.033 RESID 163 (F): 2.825 ----- ----- -0.924 ----- 0.021 RESID 164 (V): -3.736 ----- ----- 0.071 ----- -0.126 RESID 165 (K): -1.238 ----- ----- -0.581 ----- -0.452 RESID 166 (N): -0.079 ----- ----- -0.043 ----- -0.244 RESID 167 (R): -0.939 ----- ----- 0.362 ----- -0.388 RESID 168 (E): -1.012 ----- ----- -0.398 ----- -0.130 RESID 169 (E): 2.312 ----- ----- 0.367 ----- -0.054 RESID 170 (L): -0.291 ----- ----- -0.008 ----- 0.003 RESID 171 (G): 0.225 ----- ----- -0.525 ----- 0.068 RESID 172 (F): 2.432 ----- ----- 1.681 ----- -0.049 RESID 173 (R): 1.556 ----- ----- -0.842 ----- -1.656 RESID 174 (P): ----- -0.332 ----- -0.081 ----- ----- RESID 175 (E): -4.351 ----- ----- -0.049 ----- 0.484 RESID 176 (Y): 2.891 ----- ----- -5.790 ----- 0.437 RESID 177 (S): -4.264 ----- ----- -0.637 ----- -1.499 RESID 178 (A): -2.443 ----- ----- -1.397 ----- -0.093 RESID 179 (S): -4.716 ----- ----- -0.877 ----- -0.769 RESID 180 (Q): -0.963 ----- ----- 0.300 ----- 0.287 RESID 181 (L): -1.914 ----- ----- -0.106 ----- 0.175 RESID 182 (K): 3.428 ----- ----- 0.595 ----- 0.397 RESID 183 (G): -0.974 ----- ----- -0.505 ----- 0.228 RESID 184 (F): -0.473 ----- ----- -0.416 ----- -0.024 RESID 185 (S): -6.885 ----- ----- -0.844 ----- -0.447 RESID 186 (L): -1.141 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.279 ----- ----- 0.375 ----- -0.149 RESID 188 (A): -1.797 ----- ----- -0.395 ----- 0.360 RESID 189 (T): 1.160 ----- ----- -0.266 ----- 0.315 RESID 190 (E): -1.775 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.697 ----- ----- -0.294 ----- -0.636 RESID 192 (K): 0.819 ----- ----- 0.375 ----- 0.341 RESID 193 (E): -3.880 ----- ----- -0.862 ----- 0.077 RESID 194 (A): -0.701 ----- ----- -0.315 ----- -0.072 RESID 195 (L): -0.841 ----- ----- -0.587 ----- 0.359 RESID 196 (K): -0.344 ----- ----- -0.151 ----- 0.264 RESID 197 (K): -3.682 ----- ----- -0.923 ----- -0.506 RESID 198 (Q): -1.346 ----- ----- 0.030 ----- -0.376 RESID 199 (L): -4.611 ----- ----- -0.724 ----- -0.262 RESID 200 (P): ----- ----- ----- -0.273 ----- ----- RESID 201 (G): 1.335 ----- ----- -0.710 ----- -0.250 RESID 202 (V): 3.227 ----- ----- -1.922 ----- 0.059 RESID 203 (K): 2.725 ----- ----- -1.039 ----- 0.183 RESID 204 (S): 3.803 ----- ----- -0.952 ----- 0.435 RESID 205 (E): 1.198 ----- ----- 0.396 ----- 0.449 RESID 206 (G): -1.195 ----- ----- 0.137 ----- 0.053 RESID 207 (K): -0.077 ----- ----- -1.210 ----- -0.361 RESID 208 (R): 2.594 ----- ----- -0.205 ----- 0.417 RESID 209 (K): -2.806 ----- ----- -0.067 ----- -0.208 RESID 210 (G): -1.881 ----- ----- 0.554 ----- 0.077 RESID 211 (D): -4.969 ----- ----- -0.614 ----- -0.429 RESID 212 (E): -4.346 ----- ----- 0.329 ----- -0.030 RESID 213 (V): -5.257 ----- ----- -0.770 ----- -0.131 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 199 Average Difference: 0.924 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 4 Average Difference: 0.158 +/- 0.117 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 209 Average Difference: 0.393 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 199 Average Difference: -0.055 +/- 0.528 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.833 -0.784 RESID 4 (S): N 117.200 117.200 116.863 0.337 RESID 4 (S): CA 58.033 58.033 58.884 -0.851 RESID 4 (S): H 8.517 8.517 8.378 0.139 RESID 5 (S): N 117.200 117.200 117.434 -0.234 RESID 5 (S): CA 57.862 57.862 58.019 -0.157 RESID 5 (S): H 8.360 8.360 8.097 0.263 RESID 6 (D): N 122.367 122.367 122.398 -0.031 RESID 6 (D): CA 53.834 53.834 54.674 -0.840 RESID 6 (D): H 8.319 8.319 8.499 -0.180 RESID 7 (K): N 120.499 120.499 119.558 0.941 RESID 7 (K): CA 55.812 55.812 56.324 -0.512 RESID 7 (K): H 8.147 8.147 7.738 0.409 RESID 8 (L): N 123.053 123.053 121.416 1.637 RESID 8 (L): CA 55.461 55.461 55.477 -0.016 RESID 8 (L): H 8.763 8.763 8.739 0.024 RESID 9 (Y): N 110.539 110.539 115.871 -5.332 RESID 9 (Y): CA 53.925 53.925 56.202 -2.277 RESID 9 (Y): H 6.704 6.704 7.428 -0.724 RESID 10 (R): N 120.781 120.781 120.504 0.277 RESID 10 (R): CA 54.084 54.084 54.759 -0.675 RESID 10 (R): H 8.290 8.290 8.839 -0.549 RESID 11 (V): N 122.794 122.794 124.661 -1.867 RESID 11 (V): CA 58.094 58.094 59.652 -1.558 RESID 11 (V): H 8.878 8.878 8.785 0.093 RESID 12 (E): N 119.267 119.267 124.231 -4.964 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.447 -0.635 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.352 -1.770 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.011 3.783 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.686 2.292 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.283 -0.103 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.936 0.958 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.972 -1.280 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.221 0.052 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.210 -1.023 RESID 22 (K): CA 55.880 55.880 57.585 -1.705 RESID 22 (K): H 8.556 8.556 8.147 0.409 RESID 23 (K): N 121.212 121.212 119.127 2.085 RESID 23 (K): CA 57.076 57.076 58.047 -0.971 RESID 23 (K): H 8.954 8.954 7.866 1.088 RESID 24 (C): N 116.990 116.990 116.888 0.102 RESID 24 (C): CA 58.788 58.788 57.849 0.939 RESID 24 (C): H 8.159 8.159 8.133 0.026 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.211 0.823 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.772 -1.636 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.784 0.050 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.552 3.043 RESID 28 (I): CA 58.173 58.173 58.667 -0.494 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.027 -0.007 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.675 1.071 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.547 -2.450 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.479 0.109 RESID 34 (R): CA 53.495 53.495 54.087 -0.592 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.352 -0.745 RESID 35 (M): CA 53.003 53.003 54.403 -1.400 RESID 35 (M): H 8.521 8.521 8.662 -0.141 RESID 36 (A): N 123.494 123.494 122.106 1.388 RESID 36 (A): CA 49.299 49.299 50.075 -0.776 RESID 36 (A): H 9.440 9.440 8.833 0.607 RESID 37 (I): N 116.136 116.136 121.973 -5.837 RESID 37 (I): CA 59.805 59.805 59.732 0.073 RESID 37 (I): H 7.849 7.849 8.060 -0.211 RESID 38 (M): N 125.094 125.094 128.972 -3.878 RESID 38 (M): CA 52.292 52.292 55.511 -3.219 RESID 38 (M): H 8.242 8.242 8.550 -0.308 RESID 39 (V): N 121.400 121.400 119.559 1.841 RESID 39 (V): CA 59.383 59.383 61.281 -1.898 RESID 39 (V): H 8.523 8.523 7.838 0.685 RESID 40 (Q): N 123.935 123.935 126.457 -2.522 RESID 40 (Q): CA 55.578 55.578 56.403 -0.825 RESID 40 (Q): H 8.402 8.402 8.543 -0.141 RESID 42 (P): CA 62.881 62.881 64.088 -1.207 RESID 43 (M): N 116.094 116.094 117.029 -0.935 RESID 43 (M): CA 55.596 55.596 55.666 -0.070 RESID 43 (M): H 8.014 8.014 7.692 0.322 RESID 44 (F): N 115.285 115.285 115.677 -0.392 RESID 44 (F): CA 54.826 54.826 55.422 -0.596 RESID 44 (F): H 7.038 7.038 7.031 0.007 RESID 45 (D): N 118.794 118.794 121.097 -2.303 RESID 45 (D): CA 53.162 53.162 54.520 -1.358 RESID 45 (D): H 8.373 8.373 8.605 -0.232 RESID 46 (G): N 110.990 110.990 108.633 2.357 RESID 46 (G): CA 44.234 44.234 44.824 -0.590 RESID 46 (G): H 7.382 7.382 8.198 -0.816 RESID 47 (K): N 116.894 116.894 121.629 -4.735 RESID 47 (K): CA 54.030 54.030 55.453 -1.423 RESID 47 (K): H 8.049 8.049 8.525 -0.476 RESID 48 (V): N 116.436 116.436 124.931 -8.495 RESID 48 (V): CA 56.703 56.703 58.894 -2.191 RESID 48 (V): H 8.920 8.920 8.663 0.257 RESID 49 (P): CA 61.596 61.596 61.386 0.210 RESID 50 (H): N 124.294 124.294 123.085 1.209 RESID 50 (H): CA 53.907 53.907 55.107 -1.200 RESID 50 (H): H 8.678 8.678 7.621 1.057 RESID 51 (W): N 121.479 121.479 124.440 -2.961 RESID 51 (W): CA 57.129 57.129 56.819 0.311 RESID 51 (W): H 8.756 8.756 8.177 0.579 RESID 52 (Y): N 114.163 114.163 115.655 -1.492 RESID 52 (Y): CA 56.066 56.066 57.389 -1.323 RESID 52 (Y): H 9.313 9.313 9.207 0.106 RESID 53 (H): N 118.763 118.763 120.695 -1.932 RESID 53 (H): CA 59.604 59.604 58.155 1.449 RESID 53 (H): H 8.838 8.838 8.415 0.423 RESID 54 (F): N 123.038 123.038 124.322 -1.284 RESID 54 (F): CA 63.458 63.458 62.476 0.982 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.959 -5.981 RESID 55 (S): CA 61.219 61.219 61.677 -0.458 RESID 55 (S): H 9.170 9.170 8.648 0.522 RESID 56 (C): N 119.739 119.739 121.565 -1.826 RESID 56 (C): CA 62.790 62.790 62.251 0.539 RESID 56 (C): H 7.016 7.016 8.298 -1.282 RESID 57 (F): N 117.761 117.761 121.653 -3.892 RESID 57 (F): CA 60.929 60.929 61.621 -0.692 RESID 57 (F): H 8.017 8.017 8.129 -0.112 RESID 58 (W): N 114.702 114.702 114.034 0.668 RESID 58 (W): CA 56.453 56.453 57.961 -1.508 RESID 58 (W): H 6.496 6.496 7.488 -0.992 RESID 59 (K): N 117.393 117.393 118.169 -0.776 RESID 59 (K): CA 56.514 56.514 57.690 -1.176 RESID 59 (K): H 7.539 7.539 7.555 -0.016 RESID 60 (V): N 114.682 114.682 117.648 -2.966 RESID 60 (V): CA 62.105 62.105 62.571 -0.466 RESID 60 (V): H 7.072 7.072 7.328 -0.256 RESID 61 (G): N 105.827 105.827 106.600 -0.773 RESID 61 (G): CA 45.394 45.394 44.539 0.855 RESID 61 (G): H 7.428 7.428 7.375 0.053 RESID 62 (H): N 119.294 119.294 119.703 -0.409 RESID 62 (H): CA 55.540 55.540 55.577 -0.037 RESID 62 (H): H 7.560 7.560 7.340 0.220 RESID 63 (S): N 116.800 116.800 116.501 0.299 RESID 63 (S): CA 57.052 57.052 57.188 -0.136 RESID 63 (S): H 8.374 8.374 8.434 -0.060 RESID 64 (I): N 125.724 125.724 121.982 3.742 RESID 64 (I): CA 60.192 60.192 61.014 -0.821 RESID 64 (I): H 8.765 8.765 8.803 -0.038 RESID 65 (R): N 126.352 126.352 125.297 1.055 RESID 65 (R): CA 56.787 56.787 56.163 0.624 RESID 65 (R): H 8.989 8.989 8.731 0.258 RESID 66 (H): N 115.852 115.852 117.602 -1.750 RESID 66 (H): CA 51.801 51.801 52.662 -0.861 RESID 66 (H): H 8.828 8.828 7.818 1.010 RESID 67 (P): CA 65.218 65.218 65.323 -0.105 RESID 68 (D): N 110.757 110.757 116.345 -5.588 RESID 68 (D): CA 54.924 54.924 56.334 -1.410 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.467 1.155 RESID 69 (V): CA 62.228 62.228 63.607 -1.379 RESID 69 (V): H 7.165 7.165 7.224 -0.059 RESID 70 (E): N 115.759 115.759 120.521 -4.762 RESID 70 (E): CA 57.436 57.436 57.896 -0.460 RESID 70 (E): H 7.841 7.841 8.023 -0.182 RESID 71 (V): N 117.015 117.015 118.859 -1.844 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.909 -0.102 RESID 72 (D): N 131.432 131.432 128.659 2.773 RESID 72 (D): CA 55.707 55.707 55.203 0.505 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.503 -0.557 RESID 73 (G): CA 44.920 44.920 46.139 -1.219 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.152 -0.619 RESID 74 (F): CA 62.193 62.193 61.706 0.486 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.692 -3.538 RESID 75 (S): CA 60.174 60.174 60.661 -0.487 RESID 75 (S): H 8.686 8.686 8.843 -0.157 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.763 -0.934 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.651 0.363 RESID 78 (R): H 8.618 8.618 8.425 0.193 RESID 79 (W): N 124.564 124.564 124.723 -0.159 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.687 -0.962 RESID 81 (D): CA 56.611 56.611 56.926 -0.315 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.137 2.139 RESID 82 (Q): CA 59.376 59.376 58.933 0.443 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.637 -3.894 RESID 83 (Q): CA 57.550 57.550 58.095 -0.545 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.432 -1.380 RESID 84 (K): CA 59.337 59.337 60.056 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 119.005 2.048 RESID 85 (V): CA 67.173 67.173 67.778 -0.605 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.372 -2.151 RESID 86 (K): CA 60.312 60.312 60.170 0.142 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.016 -1.494 RESID 87 (K): CA 58.507 58.507 59.655 -1.148 RESID 87 (K): H 8.643 8.643 8.294 0.349 RESID 88 (T): N 116.017 116.017 115.828 0.189 RESID 88 (T): CA 66.081 66.081 65.842 0.239 RESID 88 (T): H 7.837 7.837 8.097 -0.260 RESID 89 (A): N 123.210 123.210 121.588 1.622 RESID 89 (A): CA 54.197 54.197 54.310 -0.113 RESID 89 (A): H 7.830 7.830 7.633 0.197 RESID 90 (E): N 116.765 116.765 119.153 -2.388 RESID 90 (E): CA 57.866 57.866 58.309 -0.443 RESID 90 (E): H 7.712 7.712 7.470 0.242 RESID 91 (A): N 120.568 120.568 122.259 -1.691 RESID 91 (A): CA 52.512 52.512 52.724 -0.212 RESID 91 (A): H 7.473 7.473 7.732 -0.259 RESID 92 (G): N 106.372 106.372 110.325 -3.953 RESID 92 (G): CA 45.200 45.200 45.205 -0.005 RESID 92 (G): H 7.896 7.896 8.310 -0.414 RESID 93 (G): N 106.355 106.355 111.844 -5.489 RESID 93 (G): CA 44.404 44.404 45.548 -1.144 RESID 93 (G): H 7.772 7.772 8.024 -0.252 RESID 94 (V): N 118.147 118.147 116.811 1.336 RESID 94 (V): CA 61.921 61.921 59.962 1.959 RESID 94 (V): H 7.838 7.838 7.984 -0.146 RESID 95 (T): N 116.905 116.905 112.061 4.844 RESID 95 (T): CA 61.544 61.544 61.023 0.521 RESID 95 (T): H 8.147 8.147 8.104 0.043 RESID 96 (G): N 110.815 110.815 108.184 2.631 RESID 96 (G): CA 44.858 44.858 45.122 -0.264 RESID 96 (G): H 8.318 8.318 7.932 0.386 RESID 97 (K): N 120.781 120.781 121.738 -0.957 RESID 97 (K): CA 55.966 55.966 55.981 -0.015 RESID 97 (K): H 8.245 8.245 8.553 -0.308 RESID 98 (G): N 109.911 109.911 109.684 0.227 RESID 98 (G): CA 45.016 45.016 45.905 -0.889 RESID 98 (G): H 8.485 8.485 7.718 0.767 RESID 99 (Q): N 119.745 119.745 120.930 -1.185 RESID 99 (Q): CA 55.478 55.478 56.005 -0.527 RESID 99 (Q): H 8.291 8.291 8.314 -0.023 RESID 100 (D): N 120.767 120.767 122.389 -1.622 RESID 100 (D): CA 54.258 54.258 54.044 0.214 RESID 100 (D): H 8.372 8.372 8.409 -0.037 RESID 101 (G): N 108.642 108.642 109.268 -0.626 RESID 101 (G): CA 45.087 45.087 44.417 0.670 RESID 101 (G): H 8.273 8.273 8.388 -0.115 RESID 102 (I): N 119.653 119.653 120.746 -1.093 RESID 102 (I): CA 61.114 61.114 61.669 -0.555 RESID 102 (I): H 7.990 7.990 8.470 -0.480 RESID 103 (G): N 112.288 112.288 113.474 -1.186 RESID 103 (G): CA 44.990 44.990 44.482 0.508 RESID 103 (G): H 8.517 8.517 8.152 0.365 RESID 104 (S): N 115.552 115.552 117.491 -1.939 RESID 104 (S): CA 58.120 58.120 57.570 0.550 RESID 104 (S): H 8.163 8.163 8.614 -0.451 RESID 105 (K): N 122.601 122.601 122.251 0.350 RESID 105 (K): CA 56.058 56.058 57.942 -1.884 RESID 105 (K): H 8.337 8.337 8.015 0.322 RESID 106 (A): N 124.219 124.219 120.534 3.685 RESID 106 (A): CA 52.213 52.213 51.225 0.988 RESID 106 (A): H 8.153 8.153 8.017 0.136 RESID 107 (E): N 119.472 119.472 120.538 -1.066 RESID 107 (E): CA 55.794 55.794 56.938 -1.144 RESID 107 (E): H 8.239 8.239 8.716 -0.477 RESID 108 (K): N 123.677 123.677 121.283 2.394 RESID 108 (K): CA 56.383 56.383 55.712 0.671 RESID 108 (K): H 8.605 8.605 8.223 0.382 RESID 109 (T): N 115.958 115.958 114.194 1.764 RESID 109 (T): CA 62.041 62.041 60.923 1.118 RESID 109 (T): H 8.021 8.021 8.303 -0.282 RESID 110 (L): N 127.056 127.056 126.148 0.908 RESID 110 (L): CA 54.258 54.258 55.090 -0.833 RESID 110 (L): H 8.920 8.920 8.409 0.511 RESID 111 (G): N 106.863 106.863 109.046 -2.183 RESID 111 (G): CA 45.622 45.622 45.339 0.283 RESID 111 (G): H 8.418 8.418 8.520 -0.102 RESID 112 (D): N 115.365 115.365 118.164 -2.799 RESID 112 (D): CA 53.565 53.565 54.261 -0.696 RESID 112 (D): H 8.680 8.680 8.173 0.507 RESID 113 (F): N 115.749 115.749 117.982 -2.233 RESID 113 (F): CA 56.112 56.112 56.318 -0.206 RESID 113 (F): H 7.232 7.232 7.554 -0.322 RESID 114 (A): N 123.603 123.603 124.641 -1.038 RESID 114 (A): CA 50.537 50.537 50.390 0.147 RESID 114 (A): H 8.392 8.392 8.821 -0.429 RESID 115 (A): N 118.473 118.473 122.519 -4.046 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.911 -0.600 RESID 116 (E): H 8.695 8.695 8.351 0.344 RESID 117 (Y): N 117.299 117.299 120.130 -2.831 RESID 117 (Y): CA 57.752 57.752 58.101 -0.349 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.338 -1.752 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.474 3.876 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.383 0.165 RESID 122 (R): N 114.994 114.994 119.598 -4.604 RESID 122 (R): CA 56.532 56.532 56.387 0.145 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.908 -0.297 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.735 3.659 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.565 -0.063 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.612 0.782 RESID 126 (K): CA 55.136 55.136 56.499 -1.363 RESID 126 (K): H 8.638 8.638 8.014 0.624 RESID 127 (G): N 111.594 111.594 107.457 4.137 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.665 1.489 RESID 128 (C): N 119.591 119.591 117.535 2.056 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.741 -3.269 RESID 131 (K): CA 56.014 56.014 56.887 -0.873 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.660 -2.419 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.175 1.755 RESID 133 (E): CA 56.198 56.198 55.116 1.082 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.439 -1.228 RESID 134 (K): CA 57.971 57.971 58.102 -0.132 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.217 -1.712 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.589 -3.119 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.764 -0.149 RESID 139 (L): CA 52.424 52.424 53.151 -0.727 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.576 3.190 RESID 140 (S): CA 54.504 54.504 57.177 -2.673 RESID 140 (S): H 9.278 9.278 8.742 0.536 RESID 141 (K): N 118.714 118.714 124.837 -6.123 RESID 141 (K): CA 54.680 54.680 54.670 0.010 RESID 141 (K): H 7.840 7.840 8.151 -0.311 RESID 142 (K): N 126.494 126.494 125.386 1.108 RESID 142 (K): CA 54.522 54.522 57.040 -2.518 RESID 142 (K): H 8.063 8.063 8.361 -0.298 RESID 143 (M): N 119.894 119.894 121.075 -1.181 RESID 143 (M): CA 54.675 54.675 53.995 0.680 RESID 143 (M): H 8.804 8.804 8.801 0.003 RESID 144 (V): N 122.028 122.028 121.149 0.879 RESID 144 (V): CA 61.645 61.645 59.597 2.048 RESID 144 (V): H 8.193 8.193 8.371 -0.178 RESID 145 (D): N 131.694 131.694 128.799 2.895 RESID 145 (D): CA 50.326 50.326 50.353 -0.027 RESID 145 (D): H 9.811 9.811 8.538 1.273 RESID 146 (P): HA 4.108 4.108 4.270 -0.162 RESID 146 (P): CA 64.107 64.107 64.460 -0.353 RESID 147 (E): N 115.294 115.294 116.542 -1.248 RESID 147 (E): CA 56.541 56.541 57.371 -0.830 RESID 147 (E): H 8.320 8.320 8.240 0.080 RESID 148 (K): N 117.929 117.929 119.366 -1.437 RESID 148 (K): CA 53.097 53.097 53.361 -0.265 RESID 148 (K): H 7.660 7.660 7.182 0.478 RESID 149 (P): HA 4.233 4.233 4.350 -0.117 RESID 149 (P): CA 64.886 64.886 64.659 0.227 RESID 150 (Q): N 119.531 119.531 115.318 4.213 RESID 150 (Q): CA 56.883 56.883 57.395 -0.512 RESID 150 (Q): H 9.378 9.378 8.325 1.053 RESID 151 (L): N 117.441 117.441 117.938 -0.497 RESID 151 (L): CA 54.333 54.333 55.518 -1.185 RESID 151 (L): H 7.142 7.142 7.470 -0.328 RESID 152 (G): N 103.991 103.991 105.310 -1.319 RESID 152 (G): CA 44.272 44.272 44.693 -0.421 RESID 152 (G): H 7.441 7.441 7.438 0.003 RESID 153 (M): N 120.094 120.094 120.858 -0.764 RESID 153 (M): CA 55.456 55.456 56.106 -0.650 RESID 153 (M): H 8.224 8.224 8.244 -0.020 RESID 154 (I): N 121.419 121.419 125.462 -4.043 RESID 154 (I): CA 58.867 58.867 59.195 -0.328 RESID 154 (I): H 8.168 8.168 8.832 -0.664 RESID 155 (D): N 118.739 118.739 128.280 -9.541 RESID 155 (D): CA 55.803 55.803 54.526 1.277 RESID 155 (D): H 7.966 7.966 8.594 -0.628 RESID 156 (R): N 123.603 123.603 124.297 -0.694 RESID 156 (R): CA 54.689 54.689 55.035 -0.346 RESID 156 (R): H 7.803 7.803 8.157 -0.354 RESID 157 (W): N 122.394 122.394 125.923 -3.529 RESID 157 (W): CA 56.769 56.769 56.448 0.321 RESID 157 (W): H 8.527 8.527 8.248 0.279 RESID 158 (Y): N 114.400 114.400 114.362 0.038 RESID 158 (Y): CA 56.389 56.389 57.866 -1.477 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.420 -0.817 RESID 159 (H): CA 57.330 57.330 55.443 1.887 RESID 159 (H): H 9.511 9.511 8.251 1.260 RESID 160 (P): HA 4.096 4.096 4.195 -0.099 RESID 160 (P): CA 67.118 67.118 65.713 1.405 RESID 161 (G): N 102.275 102.275 107.731 -5.456 RESID 161 (G): CA 46.543 46.543 47.167 -0.624 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.630 0.577 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.018 2.817 RESID 163 (F): CA 60.820 60.820 61.751 -0.931 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.585 -3.727 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.704 -1.231 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.727 -0.078 RESID 166 (N): CA 52.635 52.635 52.681 -0.046 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.077 -0.932 RESID 167 (R): CA 60.481 60.481 60.112 0.369 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.518 -1.009 RESID 168 (E): CA 59.103 59.103 59.496 -0.393 RESID 168 (E): H 8.424 8.424 8.551 -0.127 RESID 169 (E): N 122.739 122.739 120.667 2.072 RESID 169 (E): CA 58.892 58.892 58.632 0.260 RESID 169 (E): H 8.395 8.395 8.462 -0.067 RESID 170 (L): N 115.955 115.955 115.932 0.023 RESID 170 (L): CA 54.925 54.925 54.914 0.010 RESID 170 (L): H 7.761 7.761 7.768 -0.007 RESID 171 (G): N 106.618 106.618 106.389 0.229 RESID 171 (G): CA 45.188 45.188 45.525 -0.337 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.306 2.432 RESID 172 (F): CA 57.734 57.734 56.049 1.685 RESID 172 (F): H 8.125 8.125 8.167 -0.042 RESID 173 (R): N 126.794 126.794 125.242 1.552 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.593 -1.668 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.245 -0.082 RESID 175 (E): N 112.619 112.619 117.127 -4.508 RESID 175 (E): CA 56.944 56.944 57.049 -0.105 RESID 175 (E): H 8.966 8.966 8.621 0.345 RESID 176 (Y): N 122.386 122.386 119.233 3.153 RESID 176 (Y): CA 52.993 52.993 58.735 -5.742 RESID 176 (Y): H 7.514 7.514 7.067 0.447 RESID 177 (S): N 112.252 112.252 116.605 -4.353 RESID 177 (S): CA 55.415 55.415 56.038 -0.623 RESID 177 (S): H 8.126 8.126 9.630 -1.504 RESID 178 (A): N 121.897 121.897 124.351 -2.454 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.388 -5.025 RESID 179 (S): CA 58.892 58.892 59.798 -0.906 RESID 179 (S): H 7.450 7.450 8.238 -0.788 RESID 180 (Q): N 118.340 118.340 119.464 -1.124 RESID 180 (Q): CA 55.953 55.953 55.717 0.236 RESID 180 (Q): H 7.598 7.598 7.263 0.335 RESID 181 (L): N 119.508 119.508 121.489 -1.981 RESID 181 (L): CA 55.136 55.136 55.265 -0.129 RESID 181 (L): H 7.652 7.652 7.497 0.155 RESID 182 (K): N 128.519 128.519 125.106 3.413 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.730 0.358 RESID 183 (G): N 113.965 113.965 114.967 -1.002 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.555 -6.902 RESID 185 (S): CA 60.578 60.578 61.415 -0.837 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.985 -1.147 RESID 186 (L): CA 54.698 54.698 54.443 0.255 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.084 -1.285 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.049 -1.797 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.400 0.353 RESID 189 (T): N 118.939 118.939 117.801 1.138 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.725 -3.925 RESID 193 (E): CA 58.510 58.510 59.480 -0.970 RESID 193 (E): H 8.218 8.218 8.190 0.028 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.846 -0.837 RESID 195 (L): CA 57.254 57.254 57.840 -0.586 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.269 -0.350 RESID 196 (K): CA 59.454 59.454 59.611 -0.158 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.991 -3.693 RESID 197 (K): CA 58.085 58.085 59.012 -0.927 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.169 -1.343 RESID 198 (Q): CA 57.281 57.281 57.246 0.035 RESID 198 (Q): H 7.315 7.315 7.690 -0.375 RESID 199 (L): N 117.828 117.828 122.476 -4.648 RESID 199 (L): CA 51.380 51.380 52.096 -0.716 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 63.692 -0.165 RESID 201 (G): N 108.409 108.409 107.121 1.288 RESID 201 (G): CA 44.297 44.297 44.885 -0.587 RESID 201 (G): H 8.370 8.370 8.024 0.346 RESID 202 (V): N 120.044 120.044 117.770 2.274 RESID 202 (V): CA 61.298 61.298 60.635 0.663 RESID 202 (V): H 8.050 8.050 8.458 -0.408 RESID 203 (K): N 124.891 124.891 120.121 4.770 RESID 203 (K): CA 55.636 55.636 57.098 -1.462 RESID 203 (K): H 8.350 8.350 8.314 0.036 RESID 204 (S): N 117.895 117.895 115.354 2.541 RESID 204 (S): CA 57.849 57.849 58.016 -0.167 RESID 204 (S): H 8.375 8.375 8.429 -0.054 RESID 205 (E): N 123.136 123.136 121.876 1.260 RESID 205 (E): CA 56.237 56.237 56.113 0.124 RESID 205 (E): H 8.516 8.516 8.025 0.491 RESID 206 (G): N 109.546 109.546 108.539 1.007 RESID 206 (G): CA 44.867 44.867 45.207 -0.340 RESID 206 (G): H 8.378 8.378 8.625 -0.247 RESID 207 (K): N 120.795 120.795 121.482 -0.687 RESID 207 (K): CA 55.675 55.675 56.416 -0.741 RESID 207 (K): H 8.120 8.120 8.419 -0.299 RESID 208 (R): N 122.719 122.719 119.351 3.368 RESID 208 (R): CA 55.610 55.610 57.364 -1.754 RESID 208 (R): H 8.403 8.403 8.280 0.123 RESID 209 (K): N 122.771 122.771 117.304 5.467 RESID 209 (K): CA 56.294 56.294 56.912 -0.618 RESID 209 (K): H 8.344 8.344 8.367 -0.023 RESID 210 (G): N 110.488 110.488 107.390 3.098 RESID 210 (G): CA 45.060 45.060 44.755 0.305 RESID 210 (G): H 8.587 8.587 8.156 0.431 RESID 211 (D): N 120.011 120.011 118.819 1.192 RESID 211 (D): CA 53.933 53.933 54.801 -0.868 RESID 211 (D): H 8.192 8.192 8.118 0.074 RESID 212 (E): N 120.328 120.328 122.089 -1.761 RESID 212 (E): CA 56.435 56.435 55.650 0.785 RESID 212 (E): H 8.386 8.386 8.214 0.172 RESID 213 (V): N 119.504 119.504 121.238 -1.734 RESID 213 (V): CA 61.539 61.539 62.836 -1.297 RESID 213 (V): H 8.070 8.070 8.352 -0.282 N HA C CA CB H RESID 4 (S): 0.337 ----- ----- -0.851 ----- 0.139 RESID 5 (S): -0.234 ----- ----- -0.157 ----- 0.263 RESID 6 (D): -0.031 ----- ----- -0.840 ----- -0.180 RESID 7 (K): 0.941 ----- ----- -0.512 ----- 0.409 RESID 8 (L): 1.637 ----- ----- -0.016 ----- 0.024 RESID 9 (Y): -5.332 ----- ----- -2.277 ----- -0.724 RESID 10 (R): 0.277 ----- ----- -0.675 ----- -0.549 RESID 11 (V): -1.867 ----- ----- -1.558 ----- 0.093 RESID 12 (E): -4.964 ----- ----- -0.522 ----- 0.019 RESID 13 (Y): -1.897 ----- ----- -0.635 ----- -0.564 RESID 14 (A): -1.770 ----- ----- 0.869 ----- 0.642 RESID 15 (K): -1.798 ----- ----- -0.487 ----- -1.953 RESID 16 (S): 3.783 ----- ----- 0.035 ----- 0.310 RESID 17 (G): 2.292 ----- ----- 0.112 ----- 0.426 RESID 18 (R): -4.666 ----- ----- -0.103 ----- 0.899 RESID 19 (A): 0.958 ----- ----- -0.514 ----- 0.705 RESID 20 (S): -1.280 ----- ----- 0.078 ----- 0.289 RESID 21 (C): 0.052 ----- ----- -1.774 ----- -0.676 RESID 22 (K): -1.023 ----- ----- -1.705 ----- 0.409 RESID 23 (K): 2.085 ----- ----- -0.971 ----- 1.088 RESID 24 (C): 0.102 ----- ----- 0.939 ----- 0.026 RESID 25 (S): 2.140 ----- ----- 0.823 ----- -0.178 RESID 26 (E): -1.878 ----- ----- -1.636 ----- 0.695 RESID 27 (S): 0.539 ----- ----- 0.050 ----- 0.059 RESID 28 (I): 3.043 ----- ----- -0.494 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.188 ----- 0.422 RESID 31 (D): -0.007 ----- ----- 1.103 ----- 0.215 RESID 32 (S): 1.071 ----- ----- 0.074 ----- 0.136 RESID 33 (L): -2.450 ----- ----- 0.372 ----- 0.095 RESID 34 (R): 0.109 ----- ----- -0.592 ----- 0.478 RESID 35 (M): -0.745 ----- ----- -1.400 ----- -0.141 RESID 36 (A): 1.388 ----- ----- -0.776 ----- 0.607 RESID 37 (I): -5.837 ----- ----- 0.073 ----- -0.211 RESID 38 (M): -3.878 ----- ----- -3.219 ----- -0.308 RESID 39 (V): 1.841 ----- ----- -1.898 ----- 0.685 RESID 40 (Q): -2.522 ----- ----- -0.825 ----- -0.141 RESID 42 (P): ----- ----- ----- -1.207 ----- ----- RESID 43 (M): -0.935 ----- ----- -0.070 ----- 0.322 RESID 44 (F): -0.392 ----- ----- -0.596 ----- 0.007 RESID 45 (D): -2.303 ----- ----- -1.358 ----- -0.232 RESID 46 (G): 2.357 ----- ----- -0.590 ----- -0.816 RESID 47 (K): -4.735 ----- ----- -1.423 ----- -0.476 RESID 48 (V): -8.495 ----- ----- -2.191 ----- 0.257 RESID 49 (P): ----- ----- ----- 0.210 ----- ----- RESID 50 (H): 1.209 ----- ----- -1.200 ----- 1.057 RESID 51 (W): -2.961 ----- ----- 0.311 ----- 0.579 RESID 52 (Y): -1.492 ----- ----- -1.323 ----- 0.106 RESID 53 (H): -1.932 ----- ----- 1.449 ----- 0.423 RESID 54 (F): -1.284 ----- ----- 0.982 ----- 0.207 RESID 55 (S): -5.981 ----- ----- -0.458 ----- 0.522 RESID 56 (C): -1.826 ----- ----- 0.539 ----- -1.282 RESID 57 (F): -3.892 ----- ----- -0.692 ----- -0.112 RESID 58 (W): 0.668 ----- ----- -1.508 ----- -0.992 RESID 59 (K): -0.776 ----- ----- -1.176 ----- -0.016 RESID 60 (V): -2.966 ----- ----- -0.466 ----- -0.256 RESID 61 (G): -0.773 ----- ----- 0.855 ----- 0.053 RESID 62 (H): -0.409 ----- ----- -0.037 ----- 0.220 RESID 63 (S): 0.299 ----- ----- -0.136 ----- -0.060 RESID 64 (I): 3.742 ----- ----- -0.821 ----- -0.038 RESID 65 (R): 1.055 ----- ----- 0.624 ----- 0.258 RESID 66 (H): -1.750 ----- ----- -0.861 ----- 1.010 RESID 67 (P): ----- ----- ----- -0.105 ----- ----- RESID 68 (D): -5.588 ----- ----- -1.410 ----- 0.178 RESID 69 (V): 1.155 ----- ----- -1.379 ----- -0.059 RESID 70 (E): -4.762 ----- ----- -0.460 ----- -0.182 RESID 71 (V): -1.844 ----- ----- -0.805 ----- -0.102 RESID 72 (D): 2.773 ----- ----- 0.505 ----- 0.065 RESID 73 (G): -0.557 ----- ----- -1.219 ----- -0.085 RESID 74 (F): -0.619 ----- ----- 0.486 ----- -0.056 RESID 75 (S): -3.538 ----- ----- -0.487 ----- -0.157 RESID 76 (E): -1.133 ----- ----- -0.307 ----- -0.128 RESID 77 (L): -1.691 ----- ----- -0.934 ----- -0.230 RESID 78 (R): -0.734 ----- ----- 0.363 ----- 0.193 RESID 79 (W): -0.159 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.340 ----- ----- -0.702 ----- 0.293 RESID 81 (D): -0.962 ----- ----- -0.315 ----- -0.487 RESID 82 (Q): 2.139 ----- ----- 0.443 ----- 0.368 RESID 83 (Q): -3.894 ----- ----- -0.545 ----- -0.090 RESID 84 (K): -1.380 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.048 ----- ----- -0.605 ----- 0.289 RESID 86 (K): -2.151 ----- ----- 0.142 ----- 0.250 RESID 87 (K): -1.494 ----- ----- -1.148 ----- 0.349 RESID 88 (T): 0.189 ----- ----- 0.239 ----- -0.260 RESID 89 (A): 1.622 ----- ----- -0.113 ----- 0.197 RESID 90 (E): -2.388 ----- ----- -0.443 ----- 0.242 RESID 91 (A): -1.691 ----- ----- -0.212 ----- -0.259 RESID 92 (G): -3.953 ----- ----- -0.005 ----- -0.414 RESID 93 (G): -5.489 ----- ----- -1.144 ----- -0.252 RESID 94 (V): 1.336 ----- ----- 1.959 ----- -0.146 RESID 95 (T): 4.844 ----- ----- 0.521 ----- 0.043 RESID 96 (G): 2.631 ----- ----- -0.264 ----- 0.386 RESID 97 (K): -0.957 ----- ----- -0.015 ----- -0.308 RESID 98 (G): 0.227 ----- ----- -0.889 ----- 0.767 RESID 99 (Q): -1.185 ----- ----- -0.527 ----- -0.023 RESID 100 (D): -1.622 ----- ----- 0.214 ----- -0.037 RESID 101 (G): -0.626 ----- ----- 0.670 ----- -0.115 RESID 102 (I): -1.093 ----- ----- -0.555 ----- -0.480 RESID 103 (G): -1.186 ----- ----- 0.508 ----- 0.365 RESID 104 (S): -1.939 ----- ----- 0.550 ----- -0.451 RESID 105 (K): 0.350 ----- ----- -1.884 ----- 0.322 RESID 106 (A): 3.685 ----- ----- 0.988 ----- 0.136 RESID 107 (E): -1.066 ----- ----- -1.144 ----- -0.477 RESID 108 (K): 2.394 ----- ----- 0.671 ----- 0.382 RESID 109 (T): 1.764 ----- ----- 1.118 ----- -0.282 RESID 110 (L): 0.908 ----- ----- -0.833 ----- 0.511 RESID 111 (G): -2.183 ----- ----- 0.283 ----- -0.102 RESID 112 (D): -2.799 ----- ----- -0.696 ----- 0.507 RESID 113 (F): -2.233 ----- ----- -0.206 ----- -0.322 RESID 114 (A): -1.038 ----- ----- 0.147 ----- -0.429 RESID 115 (A): -4.046 ----- ----- -0.557 ----- 0.074 RESID 116 (E): -6.239 ----- ----- -0.600 ----- 0.344 RESID 117 (Y): -2.831 ----- ----- -0.349 ----- -0.507 RESID 118 (A): -1.752 ----- ----- 0.581 ----- 0.592 RESID 119 (K): -2.287 ----- ----- -0.507 ----- -1.992 RESID 120 (S): 3.876 ----- ----- -0.287 ----- 0.165 RESID 122 (R): -4.604 ----- ----- 0.145 ----- 1.112 RESID 123 (S): 3.776 ----- ----- -0.297 ----- 1.756 RESID 124 (T): 3.659 ----- ----- -0.152 ----- 0.789 RESID 125 (C): -0.063 ----- ----- -1.393 ----- -0.228 RESID 126 (K): 0.782 ----- ----- -1.363 ----- 0.624 RESID 127 (G): 4.137 ----- ----- -0.486 ----- 1.489 RESID 128 (C): 2.056 ----- ----- 0.771 ----- 0.410 RESID 129 (M): -0.144 ----- ----- -0.109 ----- -0.076 RESID 130 (E): -0.917 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.269 ----- ----- -0.873 ----- 0.011 RESID 132 (I): -2.419 ----- ----- -0.526 ----- 0.149 RESID 133 (E): 1.755 ----- ----- 1.082 ----- 0.158 RESID 134 (K): -1.228 ----- ----- -0.132 ----- -0.326 RESID 135 (G): -1.339 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.683 ----- ----- -1.712 ----- -0.193 RESID 137 (V): -0.452 ----- ----- 0.484 ----- 0.124 RESID 138 (R): -3.119 ----- ----- -0.988 ----- 0.373 RESID 139 (L): -0.149 ----- ----- -0.727 ----- 0.178 RESID 140 (S): 3.190 ----- ----- -2.673 ----- 0.536 RESID 141 (K): -6.123 ----- ----- 0.010 ----- -0.311 RESID 142 (K): 1.108 ----- ----- -2.518 ----- -0.298 RESID 143 (M): -1.181 ----- ----- 0.680 ----- 0.003 RESID 144 (V): 0.879 ----- ----- 2.048 ----- -0.178 RESID 145 (D): 2.895 ----- ----- -0.027 ----- 1.273 RESID 146 (P): ----- -0.162 ----- -0.353 ----- ----- RESID 147 (E): -1.248 ----- ----- -0.830 ----- 0.080 RESID 148 (K): -1.437 ----- ----- -0.265 ----- 0.478 RESID 149 (P): ----- -0.117 ----- 0.227 ----- ----- RESID 150 (Q): 4.213 ----- ----- -0.512 ----- 1.053 RESID 151 (L): -0.497 ----- ----- -1.185 ----- -0.328 RESID 152 (G): -1.319 ----- ----- -0.421 ----- 0.003 RESID 153 (M): -0.764 ----- ----- -0.650 ----- -0.020 RESID 154 (I): -4.043 ----- ----- -0.328 ----- -0.664 RESID 155 (D): -9.541 ----- ----- 1.277 ----- -0.628 RESID 156 (R): -0.694 ----- ----- -0.346 ----- -0.354 RESID 157 (W): -3.529 ----- ----- 0.321 ----- 0.279 RESID 158 (Y): 0.038 ----- ----- -1.477 ----- 0.653 RESID 159 (H): -0.817 ----- ----- 1.887 ----- 1.260 RESID 160 (P): ----- -0.099 ----- 1.405 ----- ----- RESID 161 (G): -5.456 ----- ----- -0.624 ----- 0.593 RESID 162 (C): 0.577 ----- ----- -0.130 ----- -1.031 RESID 163 (F): 2.817 ----- ----- -0.931 ----- 0.021 RESID 164 (V): -3.727 ----- ----- 0.070 ----- -0.127 RESID 165 (K): -1.231 ----- ----- -0.581 ----- -0.450 RESID 166 (N): -0.078 ----- ----- -0.046 ----- -0.245 RESID 167 (R): -0.932 ----- ----- 0.369 ----- -0.386 RESID 168 (E): -1.009 ----- ----- -0.393 ----- -0.127 RESID 169 (E): 2.072 ----- ----- 0.260 ----- -0.067 RESID 170 (L): 0.023 ----- ----- 0.010 ----- -0.007 RESID 171 (G): 0.229 ----- ----- -0.337 ----- 0.020 RESID 172 (F): 2.432 ----- ----- 1.685 ----- -0.042 RESID 173 (R): 1.552 ----- ----- -0.848 ----- -1.668 RESID 174 (P): ----- -0.330 ----- -0.082 ----- ----- RESID 175 (E): -4.508 ----- ----- -0.105 ----- 0.345 RESID 176 (Y): 3.153 ----- ----- -5.742 ----- 0.447 RESID 177 (S): -4.353 ----- ----- -0.623 ----- -1.504 RESID 178 (A): -2.454 ----- ----- -1.399 ----- -0.092 RESID 179 (S): -5.025 ----- ----- -0.906 ----- -0.788 RESID 180 (Q): -1.124 ----- ----- 0.236 ----- 0.335 RESID 181 (L): -1.981 ----- ----- -0.129 ----- 0.155 RESID 182 (K): 3.413 ----- ----- 0.592 ----- 0.358 RESID 183 (G): -1.002 ----- ----- -0.489 ----- 0.220 RESID 184 (F): -0.477 ----- ----- -0.376 ----- -0.021 RESID 185 (S): -6.902 ----- ----- -0.837 ----- -0.447 RESID 186 (L): -1.147 ----- ----- 0.255 ----- 0.013 RESID 187 (L): -1.285 ----- ----- 0.370 ----- -0.151 RESID 188 (A): -1.797 ----- ----- -0.396 ----- 0.353 RESID 189 (T): 1.138 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.770 ----- ----- -0.351 ----- 0.852 RESID 191 (D): -0.694 ----- ----- -0.294 ----- -0.635 RESID 192 (K): 0.821 ----- ----- 0.374 ----- 0.343 RESID 193 (E): -3.925 ----- ----- -0.970 ----- 0.028 RESID 194 (A): -0.707 ----- ----- -0.316 ----- -0.071 RESID 195 (L): -0.837 ----- ----- -0.586 ----- 0.359 RESID 196 (K): -0.350 ----- ----- -0.158 ----- 0.259 RESID 197 (K): -3.693 ----- ----- -0.927 ----- -0.507 RESID 198 (Q): -1.343 ----- ----- 0.035 ----- -0.375 RESID 199 (L): -4.648 ----- ----- -0.716 ----- -0.261 RESID 200 (P): ----- ----- ----- -0.165 ----- ----- RESID 201 (G): 1.288 ----- ----- -0.587 ----- 0.346 RESID 202 (V): 2.274 ----- ----- 0.663 ----- -0.408 RESID 203 (K): 4.770 ----- ----- -1.462 ----- 0.036 RESID 204 (S): 2.541 ----- ----- -0.167 ----- -0.054 RESID 205 (E): 1.260 ----- ----- 0.124 ----- 0.491 RESID 206 (G): 1.007 ----- ----- -0.340 ----- -0.247 RESID 207 (K): -0.687 ----- ----- -0.741 ----- -0.299 RESID 208 (R): 3.368 ----- ----- -1.754 ----- 0.123 RESID 209 (K): 5.467 ----- ----- -0.618 ----- -0.023 RESID 210 (G): 3.098 ----- ----- 0.305 ----- 0.431 RESID 211 (D): 1.192 ----- ----- -0.868 ----- 0.074 RESID 212 (E): -1.761 ----- ----- 0.785 ----- 0.172 RESID 213 (V): -1.734 ----- ----- -1.297 ----- -0.282 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 199 Average Difference: 0.725 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 4 Average Difference: 0.177 +/- 0.105 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 209 Average Difference: 0.361 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 199 Average Difference: -0.041 +/- 0.524 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.444 0.605 RESID 4 (S): N 117.200 117.200 115.881 1.319 RESID 4 (S): CA 58.033 58.033 57.577 0.456 RESID 4 (S): H 8.517 8.517 8.533 -0.016 RESID 5 (S): N 117.200 117.200 120.115 -2.915 RESID 5 (S): CA 57.862 57.862 58.162 -0.300 RESID 5 (S): H 8.360 8.360 8.960 -0.600 RESID 6 (D): N 122.367 122.367 120.154 2.213 RESID 6 (D): CA 53.834 53.834 54.231 -0.397 RESID 6 (D): H 8.319 8.319 8.119 0.200 RESID 7 (K): N 120.499 120.499 119.870 0.629 RESID 7 (K): CA 55.812 55.812 56.882 -1.070 RESID 7 (K): H 8.147 8.147 7.811 0.336 RESID 8 (L): N 123.053 123.053 121.576 1.477 RESID 8 (L): CA 55.461 55.461 55.545 -0.084 RESID 8 (L): H 8.763 8.763 8.709 0.054 RESID 9 (Y): N 110.539 110.539 115.917 -5.378 RESID 9 (Y): CA 53.925 53.925 56.171 -2.246 RESID 9 (Y): H 6.704 6.704 7.424 -0.720 RESID 10 (R): N 120.781 120.781 120.513 0.268 RESID 10 (R): CA 54.084 54.084 54.765 -0.681 RESID 10 (R): H 8.290 8.290 8.830 -0.540 RESID 11 (V): N 122.794 122.794 124.656 -1.862 RESID 11 (V): CA 58.094 58.094 59.652 -1.558 RESID 11 (V): H 8.878 8.878 8.782 0.096 RESID 12 (E): N 119.267 119.267 124.225 -4.958 RESID 12 (E): CA 54.241 54.241 54.762 -0.521 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.284 -1.901 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.361 -1.779 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.670 -0.484 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.009 3.785 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.694 2.284 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.274 -0.094 RESID 18 (R): H 8.473 8.473 7.575 0.898 RESID 19 (A): N 123.894 123.894 122.934 0.960 RESID 19 (A): CA 51.704 51.704 52.212 -0.508 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.861 -1.169 RESID 20 (S): CA 56.681 56.681 56.620 0.061 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.772 -0.499 RESID 21 (C): CA 57.694 57.694 59.549 -1.855 RESID 21 (C): H 8.043 8.043 8.681 -0.638 RESID 22 (K): N 128.187 128.187 128.876 -0.689 RESID 22 (K): CA 55.880 55.880 57.677 -1.797 RESID 22 (K): H 8.556 8.556 8.137 0.419 RESID 23 (K): N 121.212 121.212 118.897 2.315 RESID 23 (K): CA 57.076 57.076 58.036 -0.960 RESID 23 (K): H 8.954 8.954 7.868 1.086 RESID 24 (C): N 116.990 116.990 116.883 0.107 RESID 24 (C): CA 58.788 58.788 57.841 0.947 RESID 24 (C): H 8.159 8.159 8.191 -0.032 RESID 25 (S): N 116.069 116.069 114.218 1.851 RESID 25 (S): CA 61.034 61.034 60.066 0.968 RESID 25 (S): H 8.079 8.079 8.248 -0.169 RESID 26 (E): N 120.600 120.600 122.046 -1.446 RESID 26 (E): CA 55.136 55.136 56.788 -1.652 RESID 26 (E): H 8.249 8.249 7.563 0.686 RESID 27 (S): N 116.320 116.320 115.697 0.623 RESID 27 (S): CA 58.834 58.834 58.775 0.059 RESID 27 (S): H 8.712 8.712 8.633 0.079 RESID 28 (I): N 126.595 126.595 123.530 3.065 RESID 28 (I): CA 58.173 58.173 58.652 -0.479 RESID 28 (I): H 8.420 8.420 9.037 -0.617 RESID 29 (P): CA 62.579 62.579 62.176 0.403 RESID 30 (K): N 125.063 125.063 123.405 1.658 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.015 0.005 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.688 1.058 RESID 32 (S): CA 58.427 58.427 58.356 0.071 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.474 0.114 RESID 34 (R): CA 53.495 53.495 54.089 -0.594 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.362 -0.755 RESID 35 (M): CA 53.003 53.003 54.401 -1.398 RESID 35 (M): H 8.521 8.521 8.664 -0.143 RESID 36 (A): N 123.494 123.494 122.110 1.384 RESID 36 (A): CA 49.299 49.299 50.065 -0.766 RESID 36 (A): H 9.440 9.440 8.826 0.614 RESID 37 (I): N 116.136 116.136 122.346 -6.210 RESID 37 (I): CA 59.805 59.805 59.658 0.147 RESID 37 (I): H 7.849 7.849 8.117 -0.268 RESID 38 (M): N 125.094 125.094 129.189 -4.095 RESID 38 (M): CA 52.292 52.292 56.435 -4.143 RESID 38 (M): H 8.242 8.242 8.463 -0.221 RESID 39 (V): N 121.400 121.400 117.635 3.765 RESID 39 (V): CA 59.383 59.383 58.760 0.623 RESID 39 (V): H 8.523 8.523 8.179 0.344 RESID 40 (Q): N 123.935 123.935 124.044 -0.109 RESID 40 (Q): CA 55.578 55.578 55.102 0.476 RESID 40 (Q): H 8.402 8.402 8.504 -0.102 RESID 42 (P): CA 62.881 62.881 64.275 -1.393 RESID 43 (M): N 116.094 116.094 117.084 -0.990 RESID 43 (M): CA 55.596 55.596 56.226 -0.630 RESID 43 (M): H 8.014 8.014 7.880 0.134 RESID 44 (F): N 115.285 115.285 113.964 1.321 RESID 44 (F): CA 54.826 54.826 55.736 -0.910 RESID 44 (F): H 7.038 7.038 7.047 -0.009 RESID 45 (D): N 118.794 118.794 123.044 -4.250 RESID 45 (D): CA 53.162 53.162 55.696 -2.534 RESID 45 (D): H 8.373 8.373 8.619 -0.246 RESID 46 (G): N 110.990 110.990 111.136 -0.146 RESID 46 (G): CA 44.234 44.234 44.695 -0.461 RESID 46 (G): H 7.382 7.382 8.055 -0.673 RESID 47 (K): N 116.894 116.894 122.016 -5.122 RESID 47 (K): CA 54.030 54.030 54.907 -0.877 RESID 47 (K): H 8.049 8.049 8.280 -0.231 RESID 48 (V): N 116.436 116.436 124.240 -7.804 RESID 48 (V): CA 56.703 56.703 58.529 -1.825 RESID 48 (V): H 8.920 8.920 8.745 0.175 RESID 49 (P): CA 61.596 61.596 61.355 0.241 RESID 50 (H): N 124.294 124.294 123.091 1.203 RESID 50 (H): CA 53.907 53.907 55.089 -1.182 RESID 50 (H): H 8.678 8.678 7.632 1.046 RESID 51 (W): N 121.479 121.479 124.453 -2.974 RESID 51 (W): CA 57.129 57.129 56.829 0.300 RESID 51 (W): H 8.756 8.756 8.183 0.573 RESID 52 (Y): N 114.163 114.163 115.707 -1.544 RESID 52 (Y): CA 56.066 56.066 57.360 -1.294 RESID 52 (Y): H 9.313 9.313 9.215 0.098 RESID 53 (H): N 118.763 118.763 120.671 -1.908 RESID 53 (H): CA 59.604 59.604 58.184 1.420 RESID 53 (H): H 8.838 8.838 8.405 0.433 RESID 54 (F): N 123.038 123.038 124.306 -1.268 RESID 54 (F): CA 63.458 63.458 62.489 0.969 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.949 -5.971 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.556 -1.817 RESID 56 (C): CA 62.790 62.790 62.250 0.540 RESID 56 (C): H 7.016 7.016 8.299 -1.283 RESID 57 (F): N 117.761 117.761 121.693 -3.932 RESID 57 (F): CA 60.929 60.929 61.650 -0.721 RESID 57 (F): H 8.017 8.017 8.135 -0.118 RESID 58 (W): N 114.702 114.702 114.032 0.670 RESID 58 (W): CA 56.453 56.453 57.983 -1.530 RESID 58 (W): H 6.496 6.496 7.497 -1.001 RESID 59 (K): N 117.393 117.393 119.030 -1.637 RESID 59 (K): CA 56.514 56.514 57.615 -1.101 RESID 59 (K): H 7.539 7.539 7.604 -0.065 RESID 60 (V): N 114.682 114.682 114.058 0.624 RESID 60 (V): CA 62.105 62.105 62.380 -0.275 RESID 60 (V): H 7.072 7.072 7.294 -0.222 RESID 61 (G): N 105.827 105.827 107.568 -1.741 RESID 61 (G): CA 45.394 45.394 44.729 0.665 RESID 61 (G): H 7.428 7.428 7.479 -0.051 RESID 62 (H): N 119.294 119.294 119.962 -0.668 RESID 62 (H): CA 55.540 55.540 55.614 -0.074 RESID 62 (H): H 7.560 7.560 7.370 0.190 RESID 63 (S): N 116.800 116.800 116.575 0.225 RESID 63 (S): CA 57.052 57.052 57.200 -0.148 RESID 63 (S): H 8.374 8.374 8.308 0.066 RESID 64 (I): N 125.724 125.724 122.081 3.643 RESID 64 (I): CA 60.192 60.192 60.993 -0.801 RESID 64 (I): H 8.765 8.765 8.814 -0.049 RESID 65 (R): N 126.352 126.352 125.818 0.534 RESID 65 (R): CA 56.787 56.787 56.194 0.593 RESID 65 (R): H 8.989 8.989 8.839 0.150 RESID 66 (H): N 115.852 115.852 117.282 -1.430 RESID 66 (H): CA 51.801 51.801 52.928 -1.127 RESID 66 (H): H 8.828 8.828 7.788 1.040 RESID 67 (P): CA 65.218 65.218 65.309 -0.091 RESID 68 (D): N 110.757 110.757 116.355 -5.598 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.352 0.182 RESID 69 (V): N 114.622 114.622 113.420 1.202 RESID 69 (V): CA 62.228 62.228 63.252 -1.024 RESID 69 (V): H 7.165 7.165 7.209 -0.044 RESID 70 (E): N 115.759 115.759 118.403 -2.644 RESID 70 (E): CA 57.436 57.436 57.494 -0.058 RESID 70 (E): H 7.841 7.841 7.820 0.021 RESID 71 (V): N 117.015 117.015 118.898 -1.883 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.652 2.780 RESID 72 (D): CA 55.707 55.707 55.201 0.506 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.136 -1.216 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.710 0.483 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.685 -3.531 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.300 -0.312 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.753 -0.924 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.750 -0.744 RESID 78 (R): CA 57.014 57.014 56.657 0.356 RESID 78 (R): H 8.618 8.618 8.433 0.185 RESID 79 (W): N 124.564 124.564 124.716 -0.152 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.814 -0.329 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.693 -0.968 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.641 -3.898 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.473 -2.252 RESID 86 (K): CA 60.312 60.312 60.247 0.065 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.208 -1.686 RESID 87 (K): CA 58.507 58.507 59.569 -1.062 RESID 87 (K): H 8.643 8.643 8.294 0.349 RESID 88 (T): N 116.017 116.017 115.890 0.127 RESID 88 (T): CA 66.081 66.081 65.851 0.230 RESID 88 (T): H 7.837 7.837 8.101 -0.264 RESID 89 (A): N 123.210 123.210 121.438 1.772 RESID 89 (A): CA 54.197 54.197 54.191 0.006 RESID 89 (A): H 7.830 7.830 7.591 0.239 RESID 90 (E): N 116.765 116.765 118.472 -1.707 RESID 90 (E): CA 57.866 57.866 58.345 -0.479 RESID 90 (E): H 7.712 7.712 7.466 0.246 RESID 91 (A): N 120.568 120.568 121.232 -0.664 RESID 91 (A): CA 52.512 52.512 53.301 -0.789 RESID 91 (A): H 7.473 7.473 7.953 -0.480 RESID 92 (G): N 106.372 106.372 105.153 1.219 RESID 92 (G): CA 45.200 45.200 44.810 0.390 RESID 92 (G): H 7.896 7.896 8.193 -0.297 RESID 93 (G): N 106.355 106.355 109.330 -2.975 RESID 93 (G): CA 44.404 44.404 44.206 0.198 RESID 93 (G): H 7.772 7.772 7.788 -0.016 RESID 94 (V): N 118.147 118.147 119.168 -1.021 RESID 94 (V): CA 61.921 61.921 62.990 -1.069 RESID 94 (V): H 7.838 7.838 8.242 -0.404 RESID 95 (T): N 116.905 116.905 117.287 -0.382 RESID 95 (T): CA 61.544 61.544 61.222 0.322 RESID 95 (T): H 8.147 8.147 7.879 0.268 RESID 96 (G): N 110.815 110.815 112.601 -1.786 RESID 96 (G): CA 44.858 44.858 44.518 0.340 RESID 96 (G): H 8.318 8.318 8.433 -0.115 RESID 97 (K): N 120.781 120.781 120.636 0.145 RESID 97 (K): CA 55.966 55.966 56.960 -0.994 RESID 97 (K): H 8.245 8.245 8.207 0.038 RESID 98 (G): N 109.911 109.911 110.342 -0.431 RESID 98 (G): CA 45.016 45.016 45.629 -0.613 RESID 98 (G): H 8.485 8.485 8.808 -0.323 RESID 99 (Q): N 119.745 119.745 118.919 0.826 RESID 99 (Q): CA 55.478 55.478 55.690 -0.211 RESID 99 (Q): H 8.291 8.291 8.138 0.153 RESID 100 (D): N 120.767 120.767 122.535 -1.768 RESID 100 (D): CA 54.258 54.258 53.570 0.688 RESID 100 (D): H 8.372 8.372 8.586 -0.214 RESID 101 (G): N 108.642 108.642 112.715 -4.073 RESID 101 (G): CA 45.087 45.087 45.179 -0.092 RESID 101 (G): H 8.273 8.273 7.977 0.296 RESID 102 (I): N 119.653 119.653 122.224 -2.571 RESID 102 (I): CA 61.114 61.114 61.035 0.079 RESID 102 (I): H 7.990 7.990 8.226 -0.236 RESID 103 (G): N 112.288 112.288 109.482 2.806 RESID 103 (G): CA 44.990 44.990 45.349 -0.359 RESID 103 (G): H 8.517 8.517 7.941 0.576 RESID 104 (S): N 115.552 115.552 119.235 -3.683 RESID 104 (S): CA 58.120 58.120 58.129 -0.009 RESID 104 (S): H 8.163 8.163 8.592 -0.429 RESID 105 (K): N 122.601 122.601 122.107 0.494 RESID 105 (K): CA 56.058 56.058 56.866 -0.808 RESID 105 (K): H 8.337 8.337 8.323 0.014 RESID 106 (A): N 124.219 124.219 124.015 0.204 RESID 106 (A): CA 52.213 52.213 51.509 0.704 RESID 106 (A): H 8.153 8.153 7.833 0.320 RESID 107 (E): N 119.472 119.472 118.574 0.898 RESID 107 (E): CA 55.794 55.794 57.571 -1.777 RESID 107 (E): H 8.239 8.239 8.684 -0.445 RESID 108 (K): N 123.677 123.677 117.293 6.384 RESID 108 (K): CA 56.383 56.383 56.353 0.030 RESID 108 (K): H 8.605 8.605 8.361 0.244 RESID 109 (T): N 115.958 115.958 109.899 6.059 RESID 109 (T): CA 62.041 62.041 61.155 0.886 RESID 109 (T): H 8.021 8.021 7.458 0.563 RESID 110 (L): N 127.056 127.056 126.507 0.549 RESID 110 (L): CA 54.258 54.258 55.058 -0.800 RESID 110 (L): H 8.920 8.920 8.357 0.563 RESID 111 (G): N 106.863 106.863 108.759 -1.896 RESID 111 (G): CA 45.622 45.622 45.316 0.306 RESID 111 (G): H 8.418 8.418 8.593 -0.175 RESID 112 (D): N 115.365 115.365 118.124 -2.759 RESID 112 (D): CA 53.565 53.565 54.318 -0.753 RESID 112 (D): H 8.680 8.680 8.192 0.488 RESID 113 (F): N 115.749 115.749 117.903 -2.154 RESID 113 (F): CA 56.112 56.112 56.377 -0.265 RESID 113 (F): H 7.232 7.232 7.571 -0.339 RESID 114 (A): N 123.603 123.603 124.599 -0.996 RESID 114 (A): CA 50.537 50.537 50.387 0.150 RESID 114 (A): H 8.392 8.392 8.805 -0.413 RESID 115 (A): N 118.473 118.473 122.525 -4.052 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.097 -6.250 RESID 116 (E): CA 54.311 54.311 54.903 -0.592 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.131 -2.832 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.335 -1.749 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.630 -0.510 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.458 3.892 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.596 -4.602 RESID 122 (R): CA 56.532 56.532 56.384 0.148 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.220 3.774 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.737 3.657 RESID 124 (T): CA 61.652 61.652 61.802 -0.150 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.579 -0.077 RESID 125 (C): CA 57.197 57.197 58.595 -1.398 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.613 0.781 RESID 126 (K): CA 55.136 55.136 56.502 -1.365 RESID 126 (K): H 8.638 8.638 8.008 0.630 RESID 127 (G): N 111.594 111.594 107.451 4.143 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.538 2.053 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.434 -0.138 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.703 -1.169 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.755 -3.283 RESID 131 (K): CA 56.014 56.014 56.892 -0.877 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.682 -2.441 RESID 132 (I): CA 60.376 60.376 60.899 -0.523 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.185 1.745 RESID 133 (E): CA 56.198 56.198 55.119 1.079 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.429 -1.218 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.888 -2.689 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.600 0.489 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.592 -3.122 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.766 -0.151 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.906 0.174 RESID 140 (S): N 115.766 115.766 112.580 3.186 RESID 140 (S): CA 54.504 54.504 57.165 -2.661 RESID 140 (S): H 9.278 9.278 8.733 0.545 RESID 141 (K): N 118.714 118.714 124.917 -6.203 RESID 141 (K): CA 54.680 54.680 54.527 0.153 RESID 141 (K): H 7.840 7.840 8.112 -0.272 RESID 142 (K): N 126.494 126.494 125.091 1.403 RESID 142 (K): CA 54.522 54.522 57.326 -2.804 RESID 142 (K): H 8.063 8.063 8.280 -0.217 RESID 143 (M): N 119.894 119.894 121.562 -1.668 RESID 143 (M): CA 54.675 54.675 53.972 0.703 RESID 143 (M): H 8.804 8.804 8.788 0.016 RESID 144 (V): N 122.028 122.028 122.264 -0.236 RESID 144 (V): CA 61.645 61.645 59.974 1.671 RESID 144 (V): H 8.193 8.193 8.476 -0.283 RESID 145 (D): N 131.694 131.694 126.780 4.914 RESID 145 (D): CA 50.326 50.326 50.452 -0.126 RESID 145 (D): H 9.811 9.811 8.592 1.219 RESID 146 (P): HA 4.108 4.108 4.252 -0.144 RESID 146 (P): CA 64.107 64.107 64.510 -0.403 RESID 147 (E): N 115.294 115.294 116.016 -0.722 RESID 147 (E): CA 56.541 56.541 57.591 -1.050 RESID 147 (E): H 8.320 8.320 8.276 0.044 RESID 148 (K): N 117.929 117.929 118.627 -0.698 RESID 148 (K): CA 53.097 53.097 53.615 -0.518 RESID 148 (K): H 7.660 7.660 7.315 0.345 RESID 149 (P): HA 4.233 4.233 4.344 -0.111 RESID 149 (P): CA 64.886 64.886 64.329 0.557 RESID 150 (Q): N 119.531 119.531 115.597 3.934 RESID 150 (Q): CA 56.883 56.883 57.435 -0.553 RESID 150 (Q): H 9.378 9.378 8.362 1.016 RESID 151 (L): N 117.441 117.441 117.809 -0.368 RESID 151 (L): CA 54.333 54.333 55.924 -1.591 RESID 151 (L): H 7.142 7.142 7.444 -0.302 RESID 152 (G): N 103.991 103.991 104.762 -0.771 RESID 152 (G): CA 44.272 44.272 44.670 -0.398 RESID 152 (G): H 7.441 7.441 7.431 0.010 RESID 153 (M): N 120.094 120.094 120.993 -0.899 RESID 153 (M): CA 55.456 55.456 56.105 -0.649 RESID 153 (M): H 8.224 8.224 8.281 -0.057 RESID 154 (I): N 121.419 121.419 125.552 -4.133 RESID 154 (I): CA 58.867 58.867 59.254 -0.387 RESID 154 (I): H 8.168 8.168 8.669 -0.501 RESID 155 (D): N 118.739 118.739 128.168 -9.429 RESID 155 (D): CA 55.803 55.803 54.527 1.276 RESID 155 (D): H 7.966 7.966 8.590 -0.624 RESID 156 (R): N 123.603 123.603 124.282 -0.679 RESID 156 (R): CA 54.689 54.689 55.032 -0.344 RESID 156 (R): H 7.803 7.803 8.149 -0.346 RESID 157 (W): N 122.394 122.394 125.921 -3.527 RESID 157 (W): CA 56.769 56.769 56.444 0.326 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.342 0.058 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.427 -0.824 RESID 159 (H): CA 57.330 57.330 55.440 1.890 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.736 -5.461 RESID 161 (G): CA 46.543 46.543 47.164 -0.621 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.629 0.578 RESID 162 (C): CA 62.166 62.166 62.299 -0.133 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.016 2.819 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.581 -3.723 RESID 164 (V): CA 66.673 66.673 66.598 0.075 RESID 164 (V): H 8.235 8.235 8.365 -0.130 RESID 165 (K): N 118.473 118.473 119.730 -1.257 RESID 165 (K): CA 58.727 58.727 59.313 -0.586 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.715 -0.066 RESID 166 (N): CA 52.635 52.635 52.681 -0.046 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.088 -0.943 RESID 167 (R): CA 60.481 60.481 60.122 0.359 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.519 -1.010 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.556 -0.132 RESID 169 (E): N 122.739 122.739 120.476 2.263 RESID 169 (E): CA 58.892 58.892 58.581 0.311 RESID 169 (E): H 8.395 8.395 8.451 -0.056 RESID 170 (L): N 115.955 115.955 115.995 -0.040 RESID 170 (L): CA 54.925 54.925 54.873 0.052 RESID 170 (L): H 7.761 7.761 7.766 -0.005 RESID 171 (G): N 106.618 106.618 106.390 0.228 RESID 171 (G): CA 45.188 45.188 45.525 -0.337 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.313 2.425 RESID 172 (F): CA 57.734 57.734 56.063 1.671 RESID 172 (F): H 8.125 8.125 8.184 -0.059 RESID 173 (R): N 126.794 126.794 125.246 1.548 RESID 173 (R): CA 55.154 55.154 56.001 -0.847 RESID 173 (R): H 5.925 5.925 7.582 -1.657 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.250 -0.087 RESID 175 (E): N 112.619 112.619 117.009 -4.390 RESID 175 (E): CA 56.944 56.944 56.999 -0.055 RESID 175 (E): H 8.966 8.966 8.477 0.489 RESID 176 (Y): N 122.386 122.386 119.483 2.903 RESID 176 (Y): CA 52.993 52.993 58.777 -5.784 RESID 176 (Y): H 7.514 7.514 7.070 0.444 RESID 177 (S): N 112.252 112.252 116.557 -4.305 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.626 -1.500 RESID 178 (A): N 121.897 121.897 124.350 -2.453 RESID 178 (A): CA 53.959 53.959 55.362 -1.403 RESID 178 (A): H 8.449 8.449 8.543 -0.094 RESID 179 (S): N 106.363 106.363 111.068 -4.705 RESID 179 (S): CA 58.892 58.892 59.767 -0.875 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.276 -0.936 RESID 180 (Q): CA 55.953 55.953 55.755 0.198 RESID 180 (Q): H 7.598 7.598 7.265 0.333 RESID 181 (L): N 119.508 119.508 121.465 -1.957 RESID 181 (L): CA 55.136 55.136 55.252 -0.116 RESID 181 (L): H 7.652 7.652 7.490 0.162 RESID 182 (K): N 128.519 128.519 125.117 3.402 RESID 182 (K): CA 58.640 58.640 58.049 0.591 RESID 182 (K): H 9.088 9.088 8.719 0.369 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.386 -0.484 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.306 -0.479 RESID 184 (F): CA 61.614 61.614 61.986 -0.372 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.551 -6.898 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.990 -1.152 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.087 -1.288 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.056 -1.804 RESID 188 (A): CA 51.748 51.748 52.147 -0.399 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.794 1.145 RESID 189 (T): CA 67.109 67.109 67.381 -0.272 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.253 -1.768 RESID 190 (E): CA 59.648 59.648 60.002 -0.354 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.776 0.820 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.129 -0.318 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.270 -0.351 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.673 -3.375 RESID 197 (K): CA 58.085 58.085 59.092 -1.007 RESID 197 (K): H 7.322 7.322 7.842 -0.520 RESID 198 (Q): N 115.826 115.826 117.161 -1.335 RESID 198 (Q): CA 57.281 57.281 57.245 0.036 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.470 -4.642 RESID 199 (L): CA 51.380 51.380 52.100 -0.720 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 64.516 -0.989 RESID 201 (G): N 108.409 108.409 107.731 0.678 RESID 201 (G): CA 44.297 44.297 45.809 -1.512 RESID 201 (G): H 8.370 8.370 8.370 -0.000 RESID 202 (V): N 120.044 120.044 117.701 2.343 RESID 202 (V): CA 61.298 61.298 60.312 0.986 RESID 202 (V): H 8.050 8.050 7.696 0.354 RESID 203 (K): N 124.891 124.891 120.780 4.111 RESID 203 (K): CA 55.636 55.636 57.092 -1.456 RESID 203 (K): H 8.350 8.350 8.283 0.067 RESID 204 (S): N 117.895 117.895 119.118 -1.223 RESID 204 (S): CA 57.849 57.849 58.886 -1.037 RESID 204 (S): H 8.375 8.375 8.382 -0.007 RESID 205 (E): N 123.136 123.136 120.768 2.368 RESID 205 (E): CA 56.237 56.237 56.416 -0.179 RESID 205 (E): H 8.516 8.516 8.518 -0.002 RESID 206 (G): N 109.546 109.546 109.608 -0.062 RESID 206 (G): CA 44.867 44.867 45.326 -0.459 RESID 206 (G): H 8.378 8.378 8.548 -0.170 RESID 207 (K): N 120.795 120.795 119.100 1.695 RESID 207 (K): CA 55.675 55.675 55.235 0.440 RESID 207 (K): H 8.120 8.120 8.171 -0.051 RESID 208 (R): N 122.719 122.719 119.478 3.241 RESID 208 (R): CA 55.610 55.610 55.393 0.217 RESID 208 (R): H 8.403 8.403 8.313 0.090 RESID 209 (K): N 122.771 122.771 121.672 1.099 RESID 209 (K): CA 56.294 56.294 56.459 -0.166 RESID 209 (K): H 8.344 8.344 8.515 -0.171 RESID 210 (G): N 110.488 110.488 109.318 1.170 RESID 210 (G): CA 45.060 45.060 44.270 0.790 RESID 210 (G): H 8.587 8.587 8.061 0.526 RESID 211 (D): N 120.011 120.011 122.667 -2.656 RESID 211 (D): CA 53.933 53.933 54.087 -0.153 RESID 211 (D): H 8.192 8.192 8.389 -0.197 RESID 212 (E): N 120.328 120.328 120.613 -0.285 RESID 212 (E): CA 56.435 56.435 55.752 0.683 RESID 212 (E): H 8.386 8.386 7.982 0.404 RESID 213 (V): N 119.504 119.504 119.127 0.377 RESID 213 (V): CA 61.539 61.539 62.441 -0.902 RESID 213 (V): H 8.070 8.070 8.021 0.049 N HA C CA CB H RESID 4 (S): 1.319 ----- ----- 0.456 ----- -0.016 RESID 5 (S): -2.915 ----- ----- -0.300 ----- -0.600 RESID 6 (D): 2.213 ----- ----- -0.397 ----- 0.200 RESID 7 (K): 0.629 ----- ----- -1.070 ----- 0.336 RESID 8 (L): 1.477 ----- ----- -0.084 ----- 0.054 RESID 9 (Y): -5.378 ----- ----- -2.246 ----- -0.720 RESID 10 (R): 0.268 ----- ----- -0.681 ----- -0.540 RESID 11 (V): -1.862 ----- ----- -1.558 ----- 0.096 RESID 12 (E): -4.958 ----- ----- -0.521 ----- 0.019 RESID 13 (Y): -1.901 ----- ----- -0.634 ----- -0.562 RESID 14 (A): -1.779 ----- ----- 0.867 ----- 0.646 RESID 15 (K): -1.797 ----- ----- -0.484 ----- -1.951 RESID 16 (S): 3.785 ----- ----- 0.038 ----- 0.311 RESID 17 (G): 2.284 ----- ----- 0.112 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.094 ----- 0.898 RESID 19 (A): 0.960 ----- ----- -0.508 ----- 0.707 RESID 20 (S): -1.169 ----- ----- 0.061 ----- 0.289 RESID 21 (C): -0.499 ----- ----- -1.855 ----- -0.638 RESID 22 (K): -0.689 ----- ----- -1.797 ----- 0.419 RESID 23 (K): 2.315 ----- ----- -0.960 ----- 1.086 RESID 24 (C): 0.107 ----- ----- 0.947 ----- -0.032 RESID 25 (S): 1.851 ----- ----- 0.968 ----- -0.169 RESID 26 (E): -1.446 ----- ----- -1.652 ----- 0.686 RESID 27 (S): 0.623 ----- ----- 0.059 ----- 0.079 RESID 28 (I): 3.065 ----- ----- -0.479 ----- -0.617 RESID 29 (P): ----- ----- ----- 0.403 ----- ----- RESID 30 (K): 1.658 ----- ----- -0.189 ----- 0.422 RESID 31 (D): 0.005 ----- ----- 1.101 ----- 0.214 RESID 32 (S): 1.058 ----- ----- 0.071 ----- 0.135 RESID 33 (L): -2.443 ----- ----- 0.371 ----- 0.095 RESID 34 (R): 0.114 ----- ----- -0.594 ----- 0.479 RESID 35 (M): -0.755 ----- ----- -1.398 ----- -0.143 RESID 36 (A): 1.384 ----- ----- -0.766 ----- 0.614 RESID 37 (I): -6.210 ----- ----- 0.147 ----- -0.268 RESID 38 (M): -4.095 ----- ----- -4.143 ----- -0.221 RESID 39 (V): 3.765 ----- ----- 0.623 ----- 0.344 RESID 40 (Q): -0.109 ----- ----- 0.476 ----- -0.102 RESID 42 (P): ----- ----- ----- -1.393 ----- ----- RESID 43 (M): -0.990 ----- ----- -0.630 ----- 0.134 RESID 44 (F): 1.321 ----- ----- -0.910 ----- -0.009 RESID 45 (D): -4.250 ----- ----- -2.534 ----- -0.246 RESID 46 (G): -0.146 ----- ----- -0.461 ----- -0.673 RESID 47 (K): -5.122 ----- ----- -0.877 ----- -0.231 RESID 48 (V): -7.804 ----- ----- -1.825 ----- 0.175 RESID 49 (P): ----- ----- ----- 0.241 ----- ----- RESID 50 (H): 1.203 ----- ----- -1.182 ----- 1.046 RESID 51 (W): -2.974 ----- ----- 0.300 ----- 0.573 RESID 52 (Y): -1.544 ----- ----- -1.294 ----- 0.098 RESID 53 (H): -1.908 ----- ----- 1.420 ----- 0.433 RESID 54 (F): -1.268 ----- ----- 0.969 ----- 0.205 RESID 55 (S): -5.971 ----- ----- -0.463 ----- 0.517 RESID 56 (C): -1.817 ----- ----- 0.540 ----- -1.283 RESID 57 (F): -3.932 ----- ----- -0.721 ----- -0.118 RESID 58 (W): 0.670 ----- ----- -1.530 ----- -1.001 RESID 59 (K): -1.637 ----- ----- -1.101 ----- -0.065 RESID 60 (V): 0.624 ----- ----- -0.275 ----- -0.222 RESID 61 (G): -1.741 ----- ----- 0.665 ----- -0.051 RESID 62 (H): -0.668 ----- ----- -0.074 ----- 0.190 RESID 63 (S): 0.225 ----- ----- -0.148 ----- 0.066 RESID 64 (I): 3.643 ----- ----- -0.801 ----- -0.049 RESID 65 (R): 0.534 ----- ----- 0.593 ----- 0.150 RESID 66 (H): -1.430 ----- ----- -1.127 ----- 1.040 RESID 67 (P): ----- ----- ----- -0.091 ----- ----- RESID 68 (D): -5.598 ----- ----- -1.405 ----- 0.182 RESID 69 (V): 1.202 ----- ----- -1.024 ----- -0.044 RESID 70 (E): -2.644 ----- ----- -0.058 ----- 0.021 RESID 71 (V): -1.883 ----- ----- -0.802 ----- -0.095 RESID 72 (D): 2.780 ----- ----- 0.506 ----- 0.067 RESID 73 (G): -0.562 ----- ----- -1.216 ----- -0.083 RESID 74 (F): -0.621 ----- ----- 0.483 ----- -0.057 RESID 75 (S): -3.531 ----- ----- -0.482 ----- -0.156 RESID 76 (E): -1.137 ----- ----- -0.312 ----- -0.127 RESID 77 (L): -1.688 ----- ----- -0.924 ----- -0.228 RESID 78 (R): -0.744 ----- ----- 0.356 ----- 0.185 RESID 79 (W): -0.152 ----- ----- 0.765 ----- 0.048 RESID 80 (D): -0.329 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.968 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.144 ----- ----- 0.447 ----- 0.368 RESID 83 (Q): -3.898 ----- ----- -0.549 ----- -0.088 RESID 84 (K): -1.371 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.057 ----- ----- -0.603 ----- 0.288 RESID 86 (K): -2.252 ----- ----- 0.065 ----- 0.249 RESID 87 (K): -1.686 ----- ----- -1.062 ----- 0.349 RESID 88 (T): 0.127 ----- ----- 0.230 ----- -0.264 RESID 89 (A): 1.772 ----- ----- 0.006 ----- 0.239 RESID 90 (E): -1.707 ----- ----- -0.479 ----- 0.246 RESID 91 (A): -0.664 ----- ----- -0.789 ----- -0.480 RESID 92 (G): 1.219 ----- ----- 0.390 ----- -0.297 RESID 93 (G): -2.975 ----- ----- 0.198 ----- -0.016 RESID 94 (V): -1.021 ----- ----- -1.069 ----- -0.404 RESID 95 (T): -0.382 ----- ----- 0.322 ----- 0.268 RESID 96 (G): -1.786 ----- ----- 0.340 ----- -0.115 RESID 97 (K): 0.145 ----- ----- -0.994 ----- 0.038 RESID 98 (G): -0.431 ----- ----- -0.613 ----- -0.323 RESID 99 (Q): 0.826 ----- ----- -0.211 ----- 0.153 RESID 100 (D): -1.768 ----- ----- 0.688 ----- -0.214 RESID 101 (G): -4.073 ----- ----- -0.092 ----- 0.296 RESID 102 (I): -2.571 ----- ----- 0.079 ----- -0.236 RESID 103 (G): 2.806 ----- ----- -0.359 ----- 0.576 RESID 104 (S): -3.683 ----- ----- -0.009 ----- -0.429 RESID 105 (K): 0.494 ----- ----- -0.808 ----- 0.014 RESID 106 (A): 0.204 ----- ----- 0.704 ----- 0.320 RESID 107 (E): 0.898 ----- ----- -1.777 ----- -0.445 RESID 108 (K): 6.384 ----- ----- 0.030 ----- 0.244 RESID 109 (T): 6.059 ----- ----- 0.886 ----- 0.563 RESID 110 (L): 0.549 ----- ----- -0.800 ----- 0.563 RESID 111 (G): -1.896 ----- ----- 0.306 ----- -0.175 RESID 112 (D): -2.759 ----- ----- -0.753 ----- 0.488 RESID 113 (F): -2.154 ----- ----- -0.265 ----- -0.339 RESID 114 (A): -0.996 ----- ----- 0.150 ----- -0.413 RESID 115 (A): -4.052 ----- ----- -0.557 ----- 0.074 RESID 116 (E): -6.250 ----- ----- -0.592 ----- 0.346 RESID 117 (Y): -2.832 ----- ----- -0.350 ----- -0.507 RESID 118 (A): -1.749 ----- ----- 0.584 ----- 0.591 RESID 119 (K): -2.283 ----- ----- -0.510 ----- -1.989 RESID 120 (S): 3.892 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.602 ----- ----- 0.148 ----- 1.113 RESID 123 (S): 3.774 ----- ----- -0.294 ----- 1.757 RESID 124 (T): 3.657 ----- ----- -0.150 ----- 0.791 RESID 125 (C): -0.077 ----- ----- -1.398 ----- -0.227 RESID 126 (K): 0.781 ----- ----- -1.365 ----- 0.630 RESID 127 (G): 4.143 ----- ----- -0.486 ----- 1.493 RESID 128 (C): 2.053 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.138 ----- ----- -0.110 ----- -0.077 RESID 130 (E): -0.922 ----- ----- -1.169 ----- 0.824 RESID 131 (K): -3.283 ----- ----- -0.877 ----- 0.010 RESID 132 (I): -2.441 ----- ----- -0.523 ----- 0.150 RESID 133 (E): 1.745 ----- ----- 1.079 ----- 0.157 RESID 134 (K): -1.218 ----- ----- -0.130 ----- -0.325 RESID 135 (G): -1.336 ----- ----- -0.016 ----- 0.010 RESID 136 (Q): -2.689 ----- ----- -1.714 ----- -0.192 RESID 137 (V): -0.452 ----- ----- 0.489 ----- 0.123 RESID 138 (R): -3.122 ----- ----- -0.988 ----- 0.373 RESID 139 (L): -0.151 ----- ----- -0.724 ----- 0.174 RESID 140 (S): 3.186 ----- ----- -2.661 ----- 0.545 RESID 141 (K): -6.203 ----- ----- 0.153 ----- -0.272 RESID 142 (K): 1.403 ----- ----- -2.804 ----- -0.217 RESID 143 (M): -1.668 ----- ----- 0.703 ----- 0.016 RESID 144 (V): -0.236 ----- ----- 1.671 ----- -0.283 RESID 145 (D): 4.914 ----- ----- -0.126 ----- 1.219 RESID 146 (P): ----- -0.144 ----- -0.403 ----- ----- RESID 147 (E): -0.722 ----- ----- -1.050 ----- 0.044 RESID 148 (K): -0.698 ----- ----- -0.518 ----- 0.345 RESID 149 (P): ----- -0.111 ----- 0.557 ----- ----- RESID 150 (Q): 3.934 ----- ----- -0.553 ----- 1.016 RESID 151 (L): -0.368 ----- ----- -1.591 ----- -0.302 RESID 152 (G): -0.771 ----- ----- -0.398 ----- 0.010 RESID 153 (M): -0.899 ----- ----- -0.649 ----- -0.057 RESID 154 (I): -4.133 ----- ----- -0.387 ----- -0.501 RESID 155 (D): -9.429 ----- ----- 1.276 ----- -0.624 RESID 156 (R): -0.679 ----- ----- -0.344 ----- -0.346 RESID 157 (W): -3.527 ----- ----- 0.326 ----- 0.282 RESID 158 (Y): 0.058 ----- ----- -1.482 ----- 0.656 RESID 159 (H): -0.824 ----- ----- 1.890 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.409 ----- ----- RESID 161 (G): -5.461 ----- ----- -0.621 ----- 0.592 RESID 162 (C): 0.578 ----- ----- -0.133 ----- -1.033 RESID 163 (F): 2.819 ----- ----- -0.932 ----- 0.018 RESID 164 (V): -3.723 ----- ----- 0.075 ----- -0.130 RESID 165 (K): -1.257 ----- ----- -0.586 ----- -0.450 RESID 166 (N): -0.066 ----- ----- -0.046 ----- -0.246 RESID 167 (R): -0.943 ----- ----- 0.359 ----- -0.390 RESID 168 (E): -1.010 ----- ----- -0.399 ----- -0.132 RESID 169 (E): 2.263 ----- ----- 0.311 ----- -0.056 RESID 170 (L): -0.040 ----- ----- 0.052 ----- -0.005 RESID 171 (G): 0.228 ----- ----- -0.337 ----- 0.019 RESID 172 (F): 2.425 ----- ----- 1.671 ----- -0.059 RESID 173 (R): 1.548 ----- ----- -0.847 ----- -1.657 RESID 174 (P): ----- -0.330 ----- -0.087 ----- ----- RESID 175 (E): -4.390 ----- ----- -0.055 ----- 0.489 RESID 176 (Y): 2.903 ----- ----- -5.784 ----- 0.444 RESID 177 (S): -4.305 ----- ----- -0.637 ----- -1.500 RESID 178 (A): -2.453 ----- ----- -1.403 ----- -0.094 RESID 179 (S): -4.705 ----- ----- -0.875 ----- -0.766 RESID 180 (Q): -0.936 ----- ----- 0.198 ----- 0.333 RESID 181 (L): -1.957 ----- ----- -0.116 ----- 0.162 RESID 182 (K): 3.402 ----- ----- 0.591 ----- 0.369 RESID 183 (G): -0.999 ----- ----- -0.484 ----- 0.221 RESID 184 (F): -0.479 ----- ----- -0.372 ----- -0.021 RESID 185 (S): -6.898 ----- ----- -0.834 ----- -0.447 RESID 186 (L): -1.152 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.288 ----- ----- 0.372 ----- -0.151 RESID 188 (A): -1.804 ----- ----- -0.399 ----- 0.347 RESID 189 (T): 1.145 ----- ----- -0.272 ----- 0.314 RESID 190 (E): -1.768 ----- ----- -0.354 ----- 0.853 RESID 191 (D): -0.694 ----- ----- -0.296 ----- -0.636 RESID 192 (K): 0.820 ----- ----- 0.373 ----- 0.345 RESID 193 (E): -3.881 ----- ----- -0.862 ----- 0.073 RESID 194 (A): -0.707 ----- ----- -0.318 ----- -0.073 RESID 195 (L): -0.838 ----- ----- -0.587 ----- 0.358 RESID 196 (K): -0.351 ----- ----- -0.157 ----- 0.259 RESID 197 (K): -3.375 ----- ----- -1.007 ----- -0.520 RESID 198 (Q): -1.335 ----- ----- 0.036 ----- -0.377 RESID 199 (L): -4.642 ----- ----- -0.720 ----- -0.264 RESID 200 (P): ----- ----- ----- -0.989 ----- ----- RESID 201 (G): 0.678 ----- ----- -1.512 ----- -0.000 RESID 202 (V): 2.343 ----- ----- 0.986 ----- 0.354 RESID 203 (K): 4.111 ----- ----- -1.456 ----- 0.067 RESID 204 (S): -1.223 ----- ----- -1.037 ----- -0.007 RESID 205 (E): 2.368 ----- ----- -0.179 ----- -0.002 RESID 206 (G): -0.062 ----- ----- -0.459 ----- -0.170 RESID 207 (K): 1.695 ----- ----- 0.440 ----- -0.051 RESID 208 (R): 3.241 ----- ----- 0.217 ----- 0.090 RESID 209 (K): 1.099 ----- ----- -0.166 ----- -0.171 RESID 210 (G): 1.170 ----- ----- 0.790 ----- 0.526 RESID 211 (D): -2.656 ----- ----- -0.153 ----- -0.197 RESID 212 (E): -0.285 ----- ----- 0.683 ----- 0.404 RESID 213 (V): 0.377 ----- ----- -0.902 ----- 0.049 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 199 Average Difference: 0.712 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 4 Average Difference: 0.172 +/- 0.107 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 209 Average Difference: 0.350 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 199 Average Difference: -0.042 +/- 0.516 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.303 -1.254 RESID 4 (S): N 117.200 117.200 112.494 4.706 RESID 4 (S): CA 58.033 58.033 57.576 0.457 RESID 4 (S): H 8.517 8.517 7.862 0.655 RESID 5 (S): N 117.200 117.200 118.927 -1.727 RESID 5 (S): CA 57.862 57.862 58.331 -0.469 RESID 5 (S): H 8.360 8.360 8.034 0.326 RESID 6 (D): N 122.367 122.367 123.345 -0.978 RESID 6 (D): CA 53.834 53.834 53.844 -0.010 RESID 6 (D): H 8.319 8.319 8.688 -0.369 RESID 7 (K): N 120.499 120.499 120.497 0.002 RESID 7 (K): CA 55.812 55.812 56.411 -0.599 RESID 7 (K): H 8.147 8.147 7.685 0.462 RESID 8 (L): N 123.053 123.053 121.367 1.686 RESID 8 (L): CA 55.461 55.461 54.685 0.776 RESID 8 (L): H 8.763 8.763 8.663 0.100 RESID 9 (Y): N 110.539 110.539 116.600 -6.061 RESID 9 (Y): CA 53.925 53.925 56.431 -2.506 RESID 9 (Y): H 6.704 6.704 7.434 -0.730 RESID 10 (R): N 120.781 120.781 120.496 0.285 RESID 10 (R): CA 54.084 54.084 54.744 -0.660 RESID 10 (R): H 8.290 8.290 8.822 -0.532 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.238 -4.971 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.372 0.023 RESID 13 (Y): N 118.383 118.383 120.289 -1.906 RESID 13 (Y): CA 56.812 56.812 57.441 -0.628 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.364 -1.782 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.010 3.784 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.285 -0.105 RESID 18 (R): H 8.473 8.473 7.579 0.894 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.213 -0.509 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.972 -1.280 RESID 20 (S): CA 56.681 56.681 56.608 0.073 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.221 0.052 RESID 21 (C): CA 57.694 57.694 59.456 -1.762 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.207 -1.020 RESID 22 (K): CA 55.880 55.880 57.599 -1.719 RESID 22 (K): H 8.556 8.556 8.154 0.402 RESID 23 (K): N 121.212 121.212 119.132 2.080 RESID 23 (K): CA 57.076 57.076 58.059 -0.983 RESID 23 (K): H 8.954 8.954 7.875 1.079 RESID 24 (C): N 116.990 116.990 116.892 0.098 RESID 24 (C): CA 58.788 58.788 57.862 0.926 RESID 24 (C): H 8.159 8.159 8.140 0.019 RESID 25 (S): N 116.069 116.069 113.918 2.151 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.480 -1.880 RESID 26 (E): CA 55.136 55.136 56.769 -1.633 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.789 0.045 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.563 3.032 RESID 28 (I): CA 58.173 58.173 58.671 -0.498 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.176 0.403 RESID 30 (K): N 125.063 125.063 123.408 1.655 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.010 0.010 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.694 1.052 RESID 32 (S): CA 58.427 58.427 58.361 0.066 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.541 -2.444 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.089 -0.594 RESID 34 (R): H 9.076 9.076 8.596 0.480 RESID 35 (M): N 118.607 118.607 119.357 -0.750 RESID 35 (M): CA 53.003 53.003 54.390 -1.387 RESID 35 (M): H 8.521 8.521 8.657 -0.136 RESID 36 (A): N 123.494 123.494 122.091 1.403 RESID 36 (A): CA 49.299 49.299 50.066 -0.767 RESID 36 (A): H 9.440 9.440 8.823 0.617 RESID 37 (I): N 116.136 116.136 122.086 -5.950 RESID 37 (I): CA 59.805 59.805 59.658 0.147 RESID 37 (I): H 7.849 7.849 8.021 -0.172 RESID 38 (M): N 125.094 125.094 128.832 -3.738 RESID 38 (M): CA 52.292 52.292 55.821 -3.529 RESID 38 (M): H 8.242 8.242 8.465 -0.223 RESID 39 (V): N 121.400 121.400 117.880 3.520 RESID 39 (V): CA 59.383 59.383 61.016 -1.633 RESID 39 (V): H 8.523 8.523 7.693 0.830 RESID 40 (Q): N 123.935 123.935 126.130 -2.195 RESID 40 (Q): CA 55.578 55.578 55.663 -0.085 RESID 40 (Q): H 8.402 8.402 8.500 -0.098 RESID 42 (P): CA 62.881 62.881 64.833 -1.952 RESID 43 (M): N 116.094 116.094 115.993 0.101 RESID 43 (M): CA 55.596 55.596 56.101 -0.505 RESID 43 (M): H 8.014 8.014 7.779 0.235 RESID 44 (F): N 115.285 115.285 113.621 1.664 RESID 44 (F): CA 54.826 54.826 55.855 -1.029 RESID 44 (F): H 7.038 7.038 7.055 -0.017 RESID 45 (D): N 118.794 118.794 122.633 -3.839 RESID 45 (D): CA 53.162 53.162 55.577 -2.415 RESID 45 (D): H 8.373 8.373 8.659 -0.286 RESID 46 (G): N 110.990 110.990 109.852 1.138 RESID 46 (G): CA 44.234 44.234 45.002 -0.768 RESID 46 (G): H 7.382 7.382 8.075 -0.693 RESID 47 (K): N 116.894 116.894 121.341 -4.447 RESID 47 (K): CA 54.030 54.030 55.350 -1.320 RESID 47 (K): H 8.049 8.049 8.250 -0.201 RESID 48 (V): N 116.436 116.436 125.323 -8.887 RESID 48 (V): CA 56.703 56.703 58.402 -1.699 RESID 48 (V): H 8.920 8.920 8.835 0.085 RESID 49 (P): CA 61.596 61.596 61.514 0.082 RESID 50 (H): N 124.294 124.294 123.046 1.248 RESID 50 (H): CA 53.907 53.907 55.124 -1.217 RESID 50 (H): H 8.678 8.678 7.626 1.052 RESID 51 (W): N 121.479 121.479 124.451 -2.972 RESID 51 (W): CA 57.129 57.129 56.820 0.309 RESID 51 (W): H 8.756 8.756 8.179 0.577 RESID 52 (Y): N 114.163 114.163 115.659 -1.496 RESID 52 (Y): CA 56.066 56.066 57.397 -1.331 RESID 52 (Y): H 9.313 9.313 9.200 0.113 RESID 53 (H): N 118.763 118.763 120.701 -1.938 RESID 53 (H): CA 59.604 59.604 58.151 1.453 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.322 -1.284 RESID 54 (F): CA 63.458 63.458 62.483 0.975 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.961 -5.983 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.576 -1.837 RESID 56 (C): CA 62.790 62.790 62.265 0.525 RESID 56 (C): H 7.016 7.016 8.305 -1.289 RESID 57 (F): N 117.761 117.761 121.697 -3.936 RESID 57 (F): CA 60.929 60.929 61.595 -0.666 RESID 57 (F): H 8.017 8.017 8.168 -0.151 RESID 58 (W): N 114.702 114.702 114.520 0.182 RESID 58 (W): CA 56.453 56.453 58.045 -1.592 RESID 58 (W): H 6.496 6.496 7.567 -1.071 RESID 59 (K): N 117.393 117.393 118.619 -1.226 RESID 59 (K): CA 56.514 56.514 58.074 -1.560 RESID 59 (K): H 7.539 7.539 7.690 -0.151 RESID 60 (V): N 114.682 114.682 117.672 -2.990 RESID 60 (V): CA 62.105 62.105 62.398 -0.293 RESID 60 (V): H 7.072 7.072 7.366 -0.294 RESID 61 (G): N 105.827 105.827 106.486 -0.659 RESID 61 (G): CA 45.394 45.394 44.527 0.867 RESID 61 (G): H 7.428 7.428 7.314 0.114 RESID 62 (H): N 119.294 119.294 119.048 0.246 RESID 62 (H): CA 55.540 55.540 56.081 -0.541 RESID 62 (H): H 7.560 7.560 7.261 0.299 RESID 63 (S): N 116.800 116.800 116.924 -0.124 RESID 63 (S): CA 57.052 57.052 57.333 -0.281 RESID 63 (S): H 8.374 8.374 8.506 -0.132 RESID 64 (I): N 125.724 125.724 122.255 3.469 RESID 64 (I): CA 60.192 60.192 61.026 -0.834 RESID 64 (I): H 8.765 8.765 8.808 -0.043 RESID 65 (R): N 126.352 126.352 126.439 -0.087 RESID 65 (R): CA 56.787 56.787 56.240 0.547 RESID 65 (R): H 8.989 8.989 8.819 0.170 RESID 66 (H): N 115.852 115.852 117.190 -1.338 RESID 66 (H): CA 51.801 51.801 52.897 -1.096 RESID 66 (H): H 8.828 8.828 7.826 1.002 RESID 67 (P): CA 65.218 65.218 65.307 -0.089 RESID 68 (D): N 110.757 110.757 116.361 -5.604 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.351 0.183 RESID 69 (V): N 114.622 114.622 113.418 1.204 RESID 69 (V): CA 62.228 62.228 63.267 -1.039 RESID 69 (V): H 7.165 7.165 7.207 -0.042 RESID 70 (E): N 115.759 115.759 118.406 -2.647 RESID 70 (E): CA 57.436 57.436 57.497 -0.061 RESID 70 (E): H 7.841 7.841 7.820 0.021 RESID 71 (V): N 117.015 117.015 118.904 -1.889 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.903 -0.096 RESID 72 (D): N 131.432 131.432 128.663 2.769 RESID 72 (D): CA 55.707 55.707 55.207 0.500 RESID 72 (D): H 9.015 9.015 8.944 0.071 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.131 -1.211 RESID 73 (G): H 8.675 8.675 8.755 -0.080 RESID 74 (F): N 122.533 122.533 123.157 -0.624 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.678 -3.524 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.131 -1.131 RESID 76 (E): CA 55.987 55.987 56.289 -0.303 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.933 -1.698 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.750 -0.744 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.726 -0.162 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.831 -0.346 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.683 -0.958 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.137 2.139 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.616 -3.873 RESID 83 (Q): CA 57.550 57.550 58.295 -0.745 RESID 83 (Q): H 7.598 7.598 7.817 -0.219 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.992 2.061 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.169 0.291 RESID 86 (K): N 118.221 118.221 120.460 -2.239 RESID 86 (K): CA 60.312 60.312 60.247 0.065 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 118.992 -1.470 RESID 87 (K): CA 58.507 58.507 59.673 -1.166 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.902 0.115 RESID 88 (T): CA 66.081 66.081 65.865 0.216 RESID 88 (T): H 7.837 7.837 8.097 -0.260 RESID 89 (A): N 123.210 123.210 121.443 1.767 RESID 89 (A): CA 54.197 54.197 54.154 0.043 RESID 89 (A): H 7.830 7.830 7.591 0.239 RESID 90 (E): N 116.765 116.765 118.493 -1.728 RESID 90 (E): CA 57.866 57.866 58.278 -0.412 RESID 90 (E): H 7.712 7.712 7.492 0.220 RESID 91 (A): N 120.568 120.568 121.113 -0.545 RESID 91 (A): CA 52.512 52.512 52.526 -0.014 RESID 91 (A): H 7.473 7.473 7.673 -0.200 RESID 92 (G): N 106.372 106.372 105.482 0.890 RESID 92 (G): CA 45.200 45.200 45.232 -0.032 RESID 92 (G): H 7.896 7.896 8.766 -0.870 RESID 93 (G): N 106.355 106.355 108.866 -2.511 RESID 93 (G): CA 44.404 44.404 44.830 -0.426 RESID 93 (G): H 7.772 7.772 8.346 -0.574 RESID 94 (V): N 118.147 118.147 121.724 -3.577 RESID 94 (V): CA 61.921 61.921 61.644 0.277 RESID 94 (V): H 7.838 7.838 8.028 -0.190 RESID 95 (T): N 116.905 116.905 117.544 -0.639 RESID 95 (T): CA 61.544 61.544 62.453 -0.909 RESID 95 (T): H 8.147 8.147 8.526 -0.379 RESID 96 (G): N 110.815 110.815 110.183 0.632 RESID 96 (G): CA 44.858 44.858 44.760 0.099 RESID 96 (G): H 8.318 8.318 8.205 0.113 RESID 97 (K): N 120.781 120.781 117.920 2.861 RESID 97 (K): CA 55.966 55.966 57.066 -1.100 RESID 97 (K): H 8.245 8.245 7.978 0.267 RESID 98 (G): N 109.911 109.911 107.260 2.651 RESID 98 (G): CA 45.016 45.016 45.060 -0.045 RESID 98 (G): H 8.485 8.485 8.070 0.415 RESID 99 (Q): N 119.745 119.745 119.578 0.167 RESID 99 (Q): CA 55.478 55.478 54.749 0.729 RESID 99 (Q): H 8.291 8.291 8.308 -0.017 RESID 100 (D): N 120.767 120.767 122.119 -1.352 RESID 100 (D): CA 54.258 54.258 54.208 0.050 RESID 100 (D): H 8.372 8.372 8.305 0.067 RESID 101 (G): N 108.642 108.642 109.813 -1.171 RESID 101 (G): CA 45.087 45.087 44.830 0.258 RESID 101 (G): H 8.273 8.273 8.646 -0.373 RESID 102 (I): N 119.653 119.653 118.680 0.973 RESID 102 (I): CA 61.114 61.114 61.293 -0.179 RESID 102 (I): H 7.990 7.990 8.068 -0.078 RESID 103 (G): N 112.288 112.288 110.470 1.818 RESID 103 (G): CA 44.990 44.990 45.144 -0.154 RESID 103 (G): H 8.517 8.517 8.007 0.510 RESID 104 (S): N 115.552 115.552 114.848 0.704 RESID 104 (S): CA 58.120 58.120 57.658 0.462 RESID 104 (S): H 8.163 8.163 8.131 0.032 RESID 105 (K): N 122.601 122.601 120.807 1.794 RESID 105 (K): CA 56.058 56.058 58.415 -2.357 RESID 105 (K): H 8.337 8.337 8.618 -0.281 RESID 106 (A): N 124.219 124.219 123.329 0.890 RESID 106 (A): CA 52.213 52.213 52.105 0.108 RESID 106 (A): H 8.153 8.153 8.062 0.091 RESID 107 (E): N 119.472 119.472 122.002 -2.530 RESID 107 (E): CA 55.794 55.794 56.336 -0.542 RESID 107 (E): H 8.239 8.239 8.662 -0.423 RESID 108 (K): N 123.677 123.677 119.470 4.207 RESID 108 (K): CA 56.383 56.383 56.255 0.128 RESID 108 (K): H 8.605 8.605 7.788 0.817 RESID 109 (T): N 115.958 115.958 112.741 3.217 RESID 109 (T): CA 62.041 62.041 60.733 1.308 RESID 109 (T): H 8.021 8.021 7.683 0.338 RESID 110 (L): N 127.056 127.056 126.115 0.941 RESID 110 (L): CA 54.258 54.258 55.179 -0.921 RESID 110 (L): H 8.920 8.920 8.361 0.559 RESID 111 (G): N 106.863 106.863 108.649 -1.786 RESID 111 (G): CA 45.622 45.622 45.402 0.220 RESID 111 (G): H 8.418 8.418 8.597 -0.179 RESID 112 (D): N 115.365 115.365 119.097 -3.732 RESID 112 (D): CA 53.565 53.565 54.185 -0.620 RESID 112 (D): H 8.680 8.680 8.279 0.401 RESID 113 (F): N 115.749 115.749 118.106 -2.357 RESID 113 (F): CA 56.112 56.112 56.130 -0.019 RESID 113 (F): H 7.232 7.232 7.464 -0.232 RESID 114 (A): N 123.603 123.603 124.537 -0.934 RESID 114 (A): CA 50.537 50.537 50.384 0.153 RESID 114 (A): H 8.392 8.392 8.845 -0.453 RESID 115 (A): N 118.473 118.473 122.532 -4.059 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.102 -6.255 RESID 116 (E): CA 54.311 54.311 54.904 -0.593 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.138 -2.839 RESID 117 (Y): CA 57.752 57.752 58.094 -0.342 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.330 -1.744 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.630 -0.510 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.596 -4.602 RESID 122 (R): CA 56.532 56.532 56.377 0.155 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.223 3.771 RESID 123 (S): CA 57.611 57.611 57.909 -0.298 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.735 3.659 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.898 0.787 RESID 125 (C): N 126.502 126.502 126.569 -0.067 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.623 0.771 RESID 126 (K): CA 55.136 55.136 56.501 -1.365 RESID 126 (K): H 8.638 8.638 8.016 0.622 RESID 127 (G): N 111.594 111.594 107.466 4.128 RESID 127 (G): CA 45.534 45.534 46.023 -0.488 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.438 -0.142 RESID 129 (M): CA 56.505 56.505 56.619 -0.114 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.700 -1.166 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.748 -3.276 RESID 131 (K): CA 56.014 56.014 56.889 -0.875 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.680 -2.439 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.186 1.744 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.046 -1.343 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.880 -2.681 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.075 -0.439 RESID 137 (V): CA 64.089 64.089 63.600 0.489 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.584 -3.114 RESID 138 (R): CA 53.214 53.214 54.206 -0.992 RESID 138 (R): H 8.923 8.923 8.551 0.372 RESID 139 (L): N 121.615 121.615 121.756 -0.141 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.660 3.106 RESID 140 (S): CA 54.504 54.504 57.235 -2.731 RESID 140 (S): H 9.278 9.278 8.749 0.529 RESID 141 (K): N 118.714 118.714 124.847 -6.133 RESID 141 (K): CA 54.680 54.680 54.371 0.309 RESID 141 (K): H 7.840 7.840 8.174 -0.334 RESID 142 (K): N 126.494 126.494 124.805 1.689 RESID 142 (K): CA 54.522 54.522 57.316 -2.795 RESID 142 (K): H 8.063 8.063 8.232 -0.169 RESID 143 (M): N 119.894 119.894 121.987 -2.093 RESID 143 (M): CA 54.675 54.675 53.957 0.718 RESID 143 (M): H 8.804 8.804 8.728 0.076 RESID 144 (V): N 122.028 122.028 121.816 0.212 RESID 144 (V): CA 61.645 61.645 61.121 0.524 RESID 144 (V): H 8.193 8.193 8.484 -0.291 RESID 145 (D): N 131.694 131.694 127.055 4.639 RESID 145 (D): CA 50.326 50.326 50.367 -0.042 RESID 145 (D): H 9.811 9.811 8.690 1.121 RESID 146 (P): HA 4.108 4.108 4.230 -0.122 RESID 146 (P): CA 64.107 64.107 64.308 -0.201 RESID 147 (E): N 115.294 115.294 117.688 -2.394 RESID 147 (E): CA 56.541 56.541 57.133 -0.592 RESID 147 (E): H 8.320 8.320 8.933 -0.613 RESID 148 (K): N 117.929 117.929 119.347 -1.418 RESID 148 (K): CA 53.097 53.097 53.571 -0.474 RESID 148 (K): H 7.660 7.660 7.346 0.314 RESID 149 (P): HA 4.233 4.233 4.271 -0.038 RESID 149 (P): CA 64.886 64.886 64.555 0.331 RESID 150 (Q): N 119.531 119.531 115.054 4.477 RESID 150 (Q): CA 56.883 56.883 57.227 -0.344 RESID 150 (Q): H 9.378 9.378 8.318 1.060 RESID 151 (L): N 117.441 117.441 120.591 -3.150 RESID 151 (L): CA 54.333 54.333 55.811 -1.478 RESID 151 (L): H 7.142 7.142 7.479 -0.337 RESID 152 (G): N 103.991 103.991 105.558 -1.567 RESID 152 (G): CA 44.272 44.272 44.751 -0.479 RESID 152 (G): H 7.441 7.441 7.456 -0.015 RESID 153 (M): N 120.094 120.094 120.822 -0.728 RESID 153 (M): CA 55.456 55.456 56.049 -0.593 RESID 153 (M): H 8.224 8.224 8.282 -0.058 RESID 154 (I): N 121.419 121.419 125.433 -4.014 RESID 154 (I): CA 58.867 58.867 59.196 -0.329 RESID 154 (I): H 8.168 8.168 8.816 -0.648 RESID 155 (D): N 118.739 118.739 128.110 -9.371 RESID 155 (D): CA 55.803 55.803 54.524 1.279 RESID 155 (D): H 7.966 7.966 8.595 -0.629 RESID 156 (R): N 123.603 123.603 124.303 -0.700 RESID 156 (R): CA 54.689 54.689 55.044 -0.355 RESID 156 (R): H 7.803 7.803 8.173 -0.370 RESID 157 (W): N 122.394 122.394 125.941 -3.547 RESID 157 (W): CA 56.769 56.769 56.447 0.322 RESID 157 (W): H 8.527 8.527 8.256 0.271 RESID 158 (Y): N 114.400 114.400 114.365 0.035 RESID 158 (Y): CA 56.389 56.389 57.868 -1.479 RESID 158 (Y): H 9.752 9.752 9.100 0.652 RESID 159 (H): N 120.603 120.603 121.430 -0.827 RESID 159 (H): CA 57.330 57.330 55.434 1.896 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.191 -0.095 RESID 160 (P): CA 67.118 67.118 65.705 1.413 RESID 161 (G): N 102.275 102.275 107.725 -5.450 RESID 161 (G): CA 46.543 46.543 47.158 -0.615 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.622 0.585 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.008 2.827 RESID 163 (F): CA 60.820 60.820 61.747 -0.927 RESID 163 (F): H 8.659 8.659 8.635 0.024 RESID 164 (V): N 115.858 115.858 119.575 -3.717 RESID 164 (V): CA 66.673 66.673 66.589 0.084 RESID 164 (V): H 8.235 8.235 8.351 -0.116 RESID 165 (K): N 118.473 118.473 119.727 -1.254 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.956 -0.445 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.680 -0.045 RESID 166 (N): H 7.171 7.171 7.410 -0.239 RESID 167 (R): N 119.145 119.145 120.067 -0.922 RESID 167 (R): CA 60.481 60.481 60.095 0.386 RESID 167 (R): H 7.119 7.119 7.499 -0.380 RESID 168 (E): N 118.509 118.509 119.510 -1.001 RESID 168 (E): CA 59.103 59.103 59.493 -0.390 RESID 168 (E): H 8.424 8.424 8.546 -0.122 RESID 169 (E): N 122.739 122.739 119.972 2.767 RESID 169 (E): CA 58.892 58.892 58.316 0.576 RESID 169 (E): H 8.395 8.395 8.469 -0.074 RESID 170 (L): N 115.955 115.955 116.777 -0.822 RESID 170 (L): CA 54.925 54.925 54.785 0.140 RESID 170 (L): H 7.761 7.761 7.755 0.006 RESID 171 (G): N 106.618 106.618 106.252 0.366 RESID 171 (G): CA 45.188 45.188 45.770 -0.582 RESID 171 (G): H 7.734 7.734 7.708 0.026 RESID 172 (F): N 123.738 123.738 121.270 2.468 RESID 172 (F): CA 57.734 57.734 56.026 1.708 RESID 172 (F): H 8.125 8.125 8.145 -0.020 RESID 173 (R): N 126.794 126.794 125.251 1.543 RESID 173 (R): CA 55.154 55.154 56.008 -0.855 RESID 173 (R): H 5.925 5.925 7.602 -1.677 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 116.977 -4.358 RESID 175 (E): CA 56.944 56.944 56.919 0.025 RESID 175 (E): H 8.966 8.966 8.490 0.476 RESID 176 (Y): N 122.386 122.386 118.933 3.453 RESID 176 (Y): CA 52.993 52.993 58.815 -5.822 RESID 176 (Y): H 7.514 7.514 7.061 0.453 RESID 177 (S): N 112.252 112.252 116.549 -4.297 RESID 177 (S): CA 55.415 55.415 56.039 -0.624 RESID 177 (S): H 8.126 8.126 9.636 -1.510 RESID 178 (A): N 121.897 121.897 124.335 -2.438 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.079 -4.716 RESID 179 (S): CA 58.892 58.892 59.776 -0.884 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.288 -0.948 RESID 180 (Q): CA 55.953 55.953 55.797 0.155 RESID 180 (Q): H 7.598 7.598 7.264 0.334 RESID 181 (L): N 119.508 119.508 121.454 -1.946 RESID 181 (L): CA 55.136 55.136 55.258 -0.122 RESID 181 (L): H 7.652 7.652 7.489 0.163 RESID 182 (K): N 128.519 128.519 125.113 3.406 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.719 0.369 RESID 183 (G): N 113.965 113.965 114.967 -1.002 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.305 -0.478 RESID 184 (F): CA 61.614 61.614 61.983 -0.369 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.541 -6.888 RESID 185 (S): CA 60.578 60.578 61.409 -0.831 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.982 -1.144 RESID 186 (L): CA 54.698 54.698 54.436 0.262 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.090 -1.291 RESID 187 (L): CA 54.130 54.130 53.760 0.371 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.055 -1.803 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.808 1.131 RESID 189 (T): CA 67.109 67.109 67.380 -0.272 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.254 -1.769 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.270 -0.689 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.711 0.377 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.141 0.077 RESID 194 (A): N 121.240 121.240 121.940 -0.700 RESID 194 (A): CA 54.811 54.811 55.125 -0.314 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.844 -0.835 RESID 195 (L): CA 57.254 57.254 57.837 -0.584 RESID 195 (L): H 8.075 8.075 7.713 0.362 RESID 196 (K): N 118.919 118.919 119.266 -0.347 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.985 -3.687 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.827 -0.505 RESID 198 (Q): N 115.826 115.826 117.167 -1.341 RESID 198 (Q): CA 57.281 57.281 57.250 0.031 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.432 -4.604 RESID 199 (L): CA 51.380 51.380 52.103 -0.723 RESID 199 (L): H 8.025 8.025 8.281 -0.256 RESID 200 (P): CA 63.527 63.527 63.337 0.190 RESID 201 (G): N 108.409 108.409 108.051 0.358 RESID 201 (G): CA 44.297 44.297 44.759 -0.462 RESID 201 (G): H 8.370 8.370 8.006 0.364 RESID 202 (V): N 120.044 120.044 123.185 -3.141 RESID 202 (V): CA 61.298 61.298 61.140 0.158 RESID 202 (V): H 8.050 8.050 8.212 -0.162 RESID 203 (K): N 124.891 124.891 124.384 0.507 RESID 203 (K): CA 55.636 55.636 55.673 -0.037 RESID 203 (K): H 8.350 8.350 8.544 -0.194 RESID 204 (S): N 117.895 117.895 118.235 -0.340 RESID 204 (S): CA 57.849 57.849 57.544 0.305 RESID 204 (S): H 8.375 8.375 8.381 -0.006 RESID 205 (E): N 123.136 123.136 122.663 0.473 RESID 205 (E): CA 56.237 56.237 56.378 -0.141 RESID 205 (E): H 8.516 8.516 8.514 0.002 RESID 206 (G): N 109.546 109.546 112.070 -2.524 RESID 206 (G): CA 44.867 44.867 44.968 -0.101 RESID 206 (G): H 8.378 8.378 8.300 0.078 RESID 207 (K): N 120.795 120.795 119.478 1.317 RESID 207 (K): CA 55.675 55.675 55.120 0.555 RESID 207 (K): H 8.120 8.120 7.888 0.232 RESID 208 (R): N 122.719 122.719 121.445 1.274 RESID 208 (R): CA 55.610 55.610 56.615 -1.005 RESID 208 (R): H 8.403 8.403 8.587 -0.184 RESID 209 (K): N 122.771 122.771 118.354 4.417 RESID 209 (K): CA 56.294 56.294 56.585 -0.291 RESID 209 (K): H 8.344 8.344 8.033 0.311 RESID 210 (G): N 110.488 110.488 108.612 1.876 RESID 210 (G): CA 45.060 45.060 44.733 0.327 RESID 210 (G): H 8.587 8.587 8.164 0.423 RESID 211 (D): N 120.011 120.011 120.049 -0.038 RESID 211 (D): CA 53.933 53.933 55.699 -1.766 RESID 211 (D): H 8.192 8.192 8.791 -0.599 RESID 212 (E): N 120.328 120.328 117.952 2.376 RESID 212 (E): CA 56.435 56.435 56.773 -0.337 RESID 212 (E): H 8.386 8.386 8.066 0.320 RESID 213 (V): N 119.504 119.504 119.190 0.314 RESID 213 (V): CA 61.539 61.539 63.582 -2.043 RESID 213 (V): H 8.070 8.070 8.078 -0.008 N HA C CA CB H RESID 4 (S): 4.706 ----- ----- 0.457 ----- 0.655 RESID 5 (S): -1.727 ----- ----- -0.469 ----- 0.326 RESID 6 (D): -0.978 ----- ----- -0.010 ----- -0.369 RESID 7 (K): 0.002 ----- ----- -0.599 ----- 0.462 RESID 8 (L): 1.686 ----- ----- 0.776 ----- 0.100 RESID 9 (Y): -6.061 ----- ----- -2.506 ----- -0.730 RESID 10 (R): 0.285 ----- ----- -0.660 ----- -0.532 RESID 11 (V): -1.866 ----- ----- -1.551 ----- 0.101 RESID 12 (E): -4.971 ----- ----- -0.519 ----- 0.023 RESID 13 (Y): -1.906 ----- ----- -0.628 ----- -0.564 RESID 14 (A): -1.782 ----- ----- 0.868 ----- 0.644 RESID 15 (K): -1.796 ----- ----- -0.486 ----- -1.951 RESID 16 (S): 3.784 ----- ----- 0.035 ----- 0.311 RESID 17 (G): 2.283 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.667 ----- ----- -0.105 ----- 0.894 RESID 19 (A): 0.963 ----- ----- -0.509 ----- 0.707 RESID 20 (S): -1.280 ----- ----- 0.073 ----- 0.289 RESID 21 (C): 0.052 ----- ----- -1.762 ----- -0.676 RESID 22 (K): -1.020 ----- ----- -1.719 ----- 0.402 RESID 23 (K): 2.080 ----- ----- -0.983 ----- 1.079 RESID 24 (C): 0.098 ----- ----- 0.926 ----- 0.019 RESID 25 (S): 2.151 ----- ----- 0.821 ----- -0.180 RESID 26 (E): -1.880 ----- ----- -1.633 ----- 0.694 RESID 27 (S): 0.539 ----- ----- 0.045 ----- 0.058 RESID 28 (I): 3.032 ----- ----- -0.498 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.403 ----- ----- RESID 30 (K): 1.655 ----- ----- -0.189 ----- 0.421 RESID 31 (D): 0.010 ----- ----- 1.102 ----- 0.216 RESID 32 (S): 1.052 ----- ----- 0.066 ----- 0.135 RESID 33 (L): -2.444 ----- ----- 0.373 ----- 0.097 RESID 34 (R): 0.124 ----- ----- -0.594 ----- 0.480 RESID 35 (M): -0.750 ----- ----- -1.387 ----- -0.136 RESID 36 (A): 1.403 ----- ----- -0.767 ----- 0.617 RESID 37 (I): -5.950 ----- ----- 0.147 ----- -0.172 RESID 38 (M): -3.738 ----- ----- -3.529 ----- -0.223 RESID 39 (V): 3.520 ----- ----- -1.633 ----- 0.830 RESID 40 (Q): -2.195 ----- ----- -0.085 ----- -0.098 RESID 42 (P): ----- ----- ----- -1.952 ----- ----- RESID 43 (M): 0.101 ----- ----- -0.505 ----- 0.235 RESID 44 (F): 1.664 ----- ----- -1.029 ----- -0.017 RESID 45 (D): -3.839 ----- ----- -2.415 ----- -0.286 RESID 46 (G): 1.138 ----- ----- -0.768 ----- -0.693 RESID 47 (K): -4.447 ----- ----- -1.320 ----- -0.201 RESID 48 (V): -8.887 ----- ----- -1.699 ----- 0.085 RESID 49 (P): ----- ----- ----- 0.082 ----- ----- RESID 50 (H): 1.248 ----- ----- -1.217 ----- 1.052 RESID 51 (W): -2.972 ----- ----- 0.309 ----- 0.577 RESID 52 (Y): -1.496 ----- ----- -1.331 ----- 0.113 RESID 53 (H): -1.938 ----- ----- 1.453 ----- 0.417 RESID 54 (F): -1.284 ----- ----- 0.975 ----- 0.206 RESID 55 (S): -5.983 ----- ----- -0.465 ----- 0.518 RESID 56 (C): -1.837 ----- ----- 0.525 ----- -1.289 RESID 57 (F): -3.936 ----- ----- -0.666 ----- -0.151 RESID 58 (W): 0.182 ----- ----- -1.592 ----- -1.071 RESID 59 (K): -1.226 ----- ----- -1.560 ----- -0.151 RESID 60 (V): -2.990 ----- ----- -0.293 ----- -0.294 RESID 61 (G): -0.659 ----- ----- 0.867 ----- 0.114 RESID 62 (H): 0.246 ----- ----- -0.541 ----- 0.299 RESID 63 (S): -0.124 ----- ----- -0.281 ----- -0.132 RESID 64 (I): 3.469 ----- ----- -0.834 ----- -0.043 RESID 65 (R): -0.087 ----- ----- 0.547 ----- 0.170 RESID 66 (H): -1.338 ----- ----- -1.096 ----- 1.002 RESID 67 (P): ----- ----- ----- -0.089 ----- ----- RESID 68 (D): -5.604 ----- ----- -1.409 ----- 0.183 RESID 69 (V): 1.204 ----- ----- -1.039 ----- -0.042 RESID 70 (E): -2.647 ----- ----- -0.061 ----- 0.021 RESID 71 (V): -1.889 ----- ----- -0.801 ----- -0.096 RESID 72 (D): 2.769 ----- ----- 0.500 ----- 0.071 RESID 73 (G): -0.562 ----- ----- -1.211 ----- -0.080 RESID 74 (F): -0.624 ----- ----- 0.484 ----- -0.053 RESID 75 (S): -3.524 ----- ----- -0.484 ----- -0.154 RESID 76 (E): -1.131 ----- ----- -0.303 ----- -0.126 RESID 77 (L): -1.698 ----- ----- -0.931 ----- -0.227 RESID 78 (R): -0.744 ----- ----- 0.359 ----- 0.182 RESID 79 (W): -0.162 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.346 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.958 ----- ----- -0.319 ----- -0.488 RESID 82 (Q): 2.139 ----- ----- 0.446 ----- 0.367 RESID 83 (Q): -3.873 ----- ----- -0.745 ----- -0.219 RESID 84 (K): -1.378 ----- ----- -0.719 ----- -0.546 RESID 85 (V): 2.061 ----- ----- -0.600 ----- 0.291 RESID 86 (K): -2.239 ----- ----- 0.065 ----- 0.250 RESID 87 (K): -1.470 ----- ----- -1.166 ----- 0.348 RESID 88 (T): 0.115 ----- ----- 0.216 ----- -0.260 RESID 89 (A): 1.767 ----- ----- 0.043 ----- 0.239 RESID 90 (E): -1.728 ----- ----- -0.412 ----- 0.220 RESID 91 (A): -0.545 ----- ----- -0.014 ----- -0.200 RESID 92 (G): 0.890 ----- ----- -0.032 ----- -0.870 RESID 93 (G): -2.511 ----- ----- -0.426 ----- -0.574 RESID 94 (V): -3.577 ----- ----- 0.277 ----- -0.190 RESID 95 (T): -0.639 ----- ----- -0.909 ----- -0.379 RESID 96 (G): 0.632 ----- ----- 0.099 ----- 0.113 RESID 97 (K): 2.861 ----- ----- -1.100 ----- 0.267 RESID 98 (G): 2.651 ----- ----- -0.045 ----- 0.415 RESID 99 (Q): 0.167 ----- ----- 0.729 ----- -0.017 RESID 100 (D): -1.352 ----- ----- 0.050 ----- 0.067 RESID 101 (G): -1.171 ----- ----- 0.258 ----- -0.373 RESID 102 (I): 0.973 ----- ----- -0.179 ----- -0.078 RESID 103 (G): 1.818 ----- ----- -0.154 ----- 0.510 RESID 104 (S): 0.704 ----- ----- 0.462 ----- 0.032 RESID 105 (K): 1.794 ----- ----- -2.357 ----- -0.281 RESID 106 (A): 0.890 ----- ----- 0.108 ----- 0.091 RESID 107 (E): -2.530 ----- ----- -0.542 ----- -0.423 RESID 108 (K): 4.207 ----- ----- 0.128 ----- 0.817 RESID 109 (T): 3.217 ----- ----- 1.308 ----- 0.338 RESID 110 (L): 0.941 ----- ----- -0.921 ----- 0.559 RESID 111 (G): -1.786 ----- ----- 0.220 ----- -0.179 RESID 112 (D): -3.732 ----- ----- -0.620 ----- 0.401 RESID 113 (F): -2.357 ----- ----- -0.019 ----- -0.232 RESID 114 (A): -0.934 ----- ----- 0.153 ----- -0.453 RESID 115 (A): -4.059 ----- ----- -0.557 ----- 0.074 RESID 116 (E): -6.255 ----- ----- -0.593 ----- 0.347 RESID 117 (Y): -2.839 ----- ----- -0.342 ----- -0.509 RESID 118 (A): -1.744 ----- ----- 0.585 ----- 0.592 RESID 119 (K): -2.289 ----- ----- -0.510 ----- -1.990 RESID 120 (S): 3.885 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.602 ----- ----- 0.155 ----- 1.113 RESID 123 (S): 3.771 ----- ----- -0.298 ----- 1.755 RESID 124 (T): 3.659 ----- ----- -0.151 ----- 0.787 RESID 125 (C): -0.067 ----- ----- -1.397 ----- -0.229 RESID 126 (K): 0.771 ----- ----- -1.365 ----- 0.622 RESID 127 (G): 4.128 ----- ----- -0.488 ----- 1.493 RESID 128 (C): 2.059 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.142 ----- ----- -0.114 ----- -0.078 RESID 130 (E): -0.923 ----- ----- -1.166 ----- 0.824 RESID 131 (K): -3.276 ----- ----- -0.875 ----- 0.010 RESID 132 (I): -2.439 ----- ----- -0.527 ----- 0.149 RESID 133 (E): 1.744 ----- ----- 1.080 ----- 0.156 RESID 134 (K): -1.221 ----- ----- -0.132 ----- -0.326 RESID 135 (G): -1.343 ----- ----- -0.014 ----- 0.009 RESID 136 (Q): -2.681 ----- ----- -1.715 ----- -0.193 RESID 137 (V): -0.439 ----- ----- 0.489 ----- 0.125 RESID 138 (R): -3.114 ----- ----- -0.992 ----- 0.372 RESID 139 (L): -0.141 ----- ----- -0.724 ----- 0.176 RESID 140 (S): 3.106 ----- ----- -2.731 ----- 0.529 RESID 141 (K): -6.133 ----- ----- 0.309 ----- -0.334 RESID 142 (K): 1.689 ----- ----- -2.795 ----- -0.169 RESID 143 (M): -2.093 ----- ----- 0.718 ----- 0.076 RESID 144 (V): 0.212 ----- ----- 0.524 ----- -0.291 RESID 145 (D): 4.639 ----- ----- -0.042 ----- 1.121 RESID 146 (P): ----- -0.122 ----- -0.201 ----- ----- RESID 147 (E): -2.394 ----- ----- -0.592 ----- -0.613 RESID 148 (K): -1.418 ----- ----- -0.474 ----- 0.314 RESID 149 (P): ----- -0.038 ----- 0.331 ----- ----- RESID 150 (Q): 4.477 ----- ----- -0.344 ----- 1.060 RESID 151 (L): -3.150 ----- ----- -1.478 ----- -0.337 RESID 152 (G): -1.567 ----- ----- -0.479 ----- -0.015 RESID 153 (M): -0.728 ----- ----- -0.593 ----- -0.058 RESID 154 (I): -4.014 ----- ----- -0.329 ----- -0.648 RESID 155 (D): -9.371 ----- ----- 1.279 ----- -0.629 RESID 156 (R): -0.700 ----- ----- -0.355 ----- -0.370 RESID 157 (W): -3.547 ----- ----- 0.322 ----- 0.271 RESID 158 (Y): 0.035 ----- ----- -1.479 ----- 0.652 RESID 159 (H): -0.827 ----- ----- 1.896 ----- 1.263 RESID 160 (P): ----- -0.095 ----- 1.413 ----- ----- RESID 161 (G): -5.450 ----- ----- -0.615 ----- 0.595 RESID 162 (C): 0.585 ----- ----- -0.127 ----- -1.030 RESID 163 (F): 2.827 ----- ----- -0.927 ----- 0.024 RESID 164 (V): -3.717 ----- ----- 0.084 ----- -0.116 RESID 165 (K): -1.254 ----- ----- -0.581 ----- -0.445 RESID 166 (N): -0.067 ----- ----- -0.045 ----- -0.239 RESID 167 (R): -0.922 ----- ----- 0.386 ----- -0.380 RESID 168 (E): -1.001 ----- ----- -0.390 ----- -0.122 RESID 169 (E): 2.767 ----- ----- 0.576 ----- -0.074 RESID 170 (L): -0.822 ----- ----- 0.140 ----- 0.006 RESID 171 (G): 0.366 ----- ----- -0.582 ----- 0.026 RESID 172 (F): 2.468 ----- ----- 1.708 ----- -0.020 RESID 173 (R): 1.543 ----- ----- -0.855 ----- -1.677 RESID 174 (P): ----- -0.329 ----- -0.089 ----- ----- RESID 175 (E): -4.358 ----- ----- 0.025 ----- 0.476 RESID 176 (Y): 3.453 ----- ----- -5.822 ----- 0.453 RESID 177 (S): -4.297 ----- ----- -0.624 ----- -1.510 RESID 178 (A): -2.438 ----- ----- -1.399 ----- -0.092 RESID 179 (S): -4.716 ----- ----- -0.884 ----- -0.766 RESID 180 (Q): -0.948 ----- ----- 0.155 ----- 0.334 RESID 181 (L): -1.946 ----- ----- -0.122 ----- 0.163 RESID 182 (K): 3.406 ----- ----- 0.595 ----- 0.369 RESID 183 (G): -1.002 ----- ----- -0.486 ----- 0.221 RESID 184 (F): -0.478 ----- ----- -0.369 ----- -0.021 RESID 185 (S): -6.888 ----- ----- -0.831 ----- -0.446 RESID 186 (L): -1.144 ----- ----- 0.262 ----- 0.014 RESID 187 (L): -1.291 ----- ----- 0.371 ----- -0.149 RESID 188 (A): -1.803 ----- ----- -0.398 ----- 0.346 RESID 189 (T): 1.131 ----- ----- -0.272 ----- 0.314 RESID 190 (E): -1.769 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.689 ----- ----- -0.296 ----- -0.637 RESID 192 (K): 0.825 ----- ----- 0.377 ----- 0.343 RESID 193 (E): -3.880 ----- ----- -0.864 ----- 0.077 RESID 194 (A): -0.700 ----- ----- -0.314 ----- -0.070 RESID 195 (L): -0.835 ----- ----- -0.584 ----- 0.362 RESID 196 (K): -0.347 ----- ----- -0.151 ----- 0.264 RESID 197 (K): -3.687 ----- ----- -0.923 ----- -0.505 RESID 198 (Q): -1.341 ----- ----- 0.031 ----- -0.373 RESID 199 (L): -4.604 ----- ----- -0.723 ----- -0.256 RESID 200 (P): ----- ----- ----- 0.190 ----- ----- RESID 201 (G): 0.358 ----- ----- -0.462 ----- 0.364 RESID 202 (V): -3.141 ----- ----- 0.158 ----- -0.162 RESID 203 (K): 0.507 ----- ----- -0.037 ----- -0.194 RESID 204 (S): -0.340 ----- ----- 0.305 ----- -0.006 RESID 205 (E): 0.473 ----- ----- -0.141 ----- 0.002 RESID 206 (G): -2.524 ----- ----- -0.101 ----- 0.078 RESID 207 (K): 1.317 ----- ----- 0.555 ----- 0.232 RESID 208 (R): 1.274 ----- ----- -1.005 ----- -0.184 RESID 209 (K): 4.417 ----- ----- -0.291 ----- 0.311 RESID 210 (G): 1.876 ----- ----- 0.327 ----- 0.423 RESID 211 (D): -0.038 ----- ----- -1.766 ----- -0.599 RESID 212 (E): 2.376 ----- ----- -0.337 ----- 0.320 RESID 213 (V): 0.314 ----- ----- -2.043 ----- -0.008 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 199 Average Difference: 0.734 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 4 Average Difference: 0.146 +/- 0.127 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 209 Average Difference: 0.374 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 199 Average Difference: -0.042 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.116 -0.067 RESID 4 (S): N 117.200 117.200 116.849 0.351 RESID 4 (S): CA 58.033 58.033 58.699 -0.666 RESID 4 (S): H 8.517 8.517 8.016 0.501 RESID 5 (S): N 117.200 117.200 118.633 -1.433 RESID 5 (S): CA 57.862 57.862 59.101 -1.239 RESID 5 (S): H 8.360 8.360 8.843 -0.483 RESID 6 (D): N 122.367 122.367 118.617 3.750 RESID 6 (D): CA 53.834 53.834 53.861 -0.027 RESID 6 (D): H 8.319 8.319 8.465 -0.146 RESID 7 (K): N 120.499 120.499 119.688 0.811 RESID 7 (K): CA 55.812 55.812 56.542 -0.730 RESID 7 (K): H 8.147 8.147 7.750 0.397 RESID 8 (L): N 123.053 123.053 120.179 2.874 RESID 8 (L): CA 55.461 55.461 55.271 0.190 RESID 8 (L): H 8.763 8.763 8.591 0.172 RESID 9 (Y): N 110.539 110.539 116.061 -5.522 RESID 9 (Y): CA 53.925 53.925 56.194 -2.269 RESID 9 (Y): H 6.704 6.704 7.442 -0.738 RESID 10 (R): N 120.781 120.781 120.512 0.269 RESID 10 (R): CA 54.084 54.084 54.760 -0.676 RESID 10 (R): H 8.290 8.290 8.819 -0.529 RESID 11 (V): N 122.794 122.794 124.651 -1.857 RESID 11 (V): CA 58.094 58.094 59.643 -1.549 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.215 -4.948 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.365 0.030 RESID 13 (Y): N 118.383 118.383 120.278 -1.895 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.356 -0.558 RESID 14 (A): N 125.582 125.582 127.351 -1.769 RESID 14 (A): CA 53.921 53.921 53.048 0.873 RESID 14 (A): H 9.433 9.433 8.785 0.648 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.599 -1.948 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.535 0.042 RESID 16 (S): H 7.692 7.692 7.378 0.314 RESID 17 (G): N 108.978 108.978 106.680 2.298 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.856 -4.662 RESID 18 (R): CA 56.180 56.180 56.273 -0.093 RESID 18 (R): H 8.473 8.473 7.565 0.908 RESID 19 (A): N 123.894 123.894 122.935 0.959 RESID 19 (A): CA 51.704 51.704 52.214 -0.510 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.964 -1.272 RESID 20 (S): CA 56.681 56.681 56.597 0.084 RESID 20 (S): H 8.589 8.589 8.297 0.292 RESID 21 (C): N 125.273 125.273 125.213 0.060 RESID 21 (C): CA 57.694 57.694 59.466 -1.772 RESID 21 (C): H 8.043 8.043 8.721 -0.678 RESID 22 (K): N 128.187 128.187 129.223 -1.036 RESID 22 (K): CA 55.880 55.880 57.589 -1.709 RESID 22 (K): H 8.556 8.556 8.145 0.411 RESID 23 (K): N 121.212 121.212 119.144 2.068 RESID 23 (K): CA 57.076 57.076 58.078 -1.002 RESID 23 (K): H 8.954 8.954 7.884 1.070 RESID 24 (C): N 116.990 116.990 116.900 0.090 RESID 24 (C): CA 58.788 58.788 57.848 0.940 RESID 24 (C): H 8.159 8.159 8.148 0.011 RESID 25 (S): N 116.069 116.069 113.942 2.127 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.468 -1.868 RESID 26 (E): CA 55.136 55.136 56.770 -1.634 RESID 26 (E): H 8.249 8.249 7.559 0.690 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.779 0.055 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.543 3.052 RESID 28 (I): CA 58.173 58.173 58.660 -0.487 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.398 1.665 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.023 -0.003 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.668 1.078 RESID 32 (S): CA 58.427 58.427 58.348 0.079 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.525 -2.428 RESID 33 (L): CA 55.794 55.794 55.414 0.380 RESID 33 (L): H 8.808 8.808 8.709 0.099 RESID 34 (R): N 124.588 124.588 124.459 0.129 RESID 34 (R): CA 53.495 53.495 54.072 -0.577 RESID 34 (R): H 9.076 9.076 8.588 0.488 RESID 35 (M): N 118.607 118.607 119.325 -0.718 RESID 35 (M): CA 53.003 53.003 54.365 -1.362 RESID 35 (M): H 8.521 8.521 8.634 -0.113 RESID 36 (A): N 123.494 123.494 122.047 1.447 RESID 36 (A): CA 49.299 49.299 50.014 -0.715 RESID 36 (A): H 9.440 9.440 8.788 0.652 RESID 37 (I): N 116.136 116.136 122.158 -6.022 RESID 37 (I): CA 59.805 59.805 59.838 -0.033 RESID 37 (I): H 7.849 7.849 8.014 -0.165 RESID 38 (M): N 125.094 125.094 129.265 -4.171 RESID 38 (M): CA 52.292 52.292 56.173 -3.881 RESID 38 (M): H 8.242 8.242 8.495 -0.253 RESID 39 (V): N 121.400 121.400 118.513 2.887 RESID 39 (V): CA 59.383 59.383 59.939 -0.556 RESID 39 (V): H 8.523 8.523 8.013 0.510 RESID 40 (Q): N 123.935 123.935 124.996 -1.061 RESID 40 (Q): CA 55.578 55.578 55.641 -0.063 RESID 40 (Q): H 8.402 8.402 8.642 -0.240 RESID 42 (P): CA 62.881 62.881 63.886 -1.005 RESID 43 (M): N 116.094 116.094 116.719 -0.625 RESID 43 (M): CA 55.596 55.596 55.769 -0.173 RESID 43 (M): H 8.014 8.014 7.875 0.139 RESID 44 (F): N 115.285 115.285 115.613 -0.328 RESID 44 (F): CA 54.826 54.826 55.490 -0.665 RESID 44 (F): H 7.038 7.038 7.058 -0.020 RESID 45 (D): N 118.794 118.794 121.155 -2.361 RESID 45 (D): CA 53.162 53.162 54.591 -1.429 RESID 45 (D): H 8.373 8.373 8.610 -0.237 RESID 46 (G): N 110.990 110.990 109.076 1.914 RESID 46 (G): CA 44.234 44.234 44.927 -0.693 RESID 46 (G): H 7.382 7.382 8.256 -0.874 RESID 47 (K): N 116.894 116.894 121.264 -4.370 RESID 47 (K): CA 54.030 54.030 54.908 -0.878 RESID 47 (K): H 8.049 8.049 8.444 -0.395 RESID 48 (V): N 116.436 116.436 124.389 -7.953 RESID 48 (V): CA 56.703 56.703 59.126 -2.422 RESID 48 (V): H 8.920 8.920 8.729 0.191 RESID 49 (P): CA 61.596 61.596 61.358 0.238 RESID 50 (H): N 124.294 124.294 123.083 1.211 RESID 50 (H): CA 53.907 53.907 55.068 -1.161 RESID 50 (H): H 8.678 8.678 7.599 1.079 RESID 51 (W): N 121.479 121.479 124.399 -2.920 RESID 51 (W): CA 57.129 57.129 56.783 0.346 RESID 51 (W): H 8.756 8.756 8.154 0.602 RESID 52 (Y): N 114.163 114.163 115.606 -1.443 RESID 52 (Y): CA 56.066 56.066 57.376 -1.310 RESID 52 (Y): H 9.313 9.313 9.170 0.143 RESID 53 (H): N 118.763 118.763 120.688 -1.925 RESID 53 (H): CA 59.604 59.604 58.157 1.446 RESID 53 (H): H 8.838 8.838 8.413 0.425 RESID 54 (F): N 123.038 123.038 124.317 -1.279 RESID 54 (F): CA 63.458 63.458 62.472 0.986 RESID 54 (F): H 8.501 8.501 8.288 0.213 RESID 55 (S): N 108.978 108.978 114.956 -5.978 RESID 55 (S): CA 61.219 61.219 61.681 -0.461 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.584 -1.845 RESID 56 (C): CA 62.790 62.790 62.282 0.507 RESID 56 (C): H 7.016 7.016 8.310 -1.294 RESID 57 (F): N 117.761 117.761 121.766 -4.005 RESID 57 (F): CA 60.929 60.929 61.816 -0.888 RESID 57 (F): H 8.017 8.017 8.194 -0.177 RESID 58 (W): N 114.702 114.702 114.608 0.094 RESID 58 (W): CA 56.453 56.453 58.186 -1.733 RESID 58 (W): H 6.496 6.496 7.564 -1.068 RESID 59 (K): N 117.393 117.393 117.933 -0.540 RESID 59 (K): CA 56.514 56.514 57.700 -1.186 RESID 59 (K): H 7.539 7.539 7.612 -0.073 RESID 60 (V): N 114.682 114.682 118.042 -3.360 RESID 60 (V): CA 62.105 62.105 63.239 -1.134 RESID 60 (V): H 7.072 7.072 7.437 -0.365 RESID 61 (G): N 105.827 105.827 106.605 -0.778 RESID 61 (G): CA 45.394 45.394 44.543 0.851 RESID 61 (G): H 7.428 7.428 7.524 -0.096 RESID 62 (H): N 119.294 119.294 118.891 0.403 RESID 62 (H): CA 55.540 55.540 56.582 -1.042 RESID 62 (H): H 7.560 7.560 7.294 0.266 RESID 63 (S): N 116.800 116.800 116.391 0.409 RESID 63 (S): CA 57.052 57.052 57.580 -0.528 RESID 63 (S): H 8.374 8.374 8.535 -0.161 RESID 64 (I): N 125.724 125.724 119.389 6.335 RESID 64 (I): CA 60.192 60.192 60.944 -0.752 RESID 64 (I): H 8.765 8.765 8.532 0.233 RESID 65 (R): N 126.352 126.352 127.827 -1.475 RESID 65 (R): CA 56.787 56.787 57.062 -0.275 RESID 65 (R): H 8.989 8.989 8.875 0.114 RESID 66 (H): N 115.852 115.852 117.262 -1.410 RESID 66 (H): CA 51.801 51.801 52.557 -0.756 RESID 66 (H): H 8.828 8.828 7.901 0.927 RESID 67 (P): CA 65.218 65.218 65.310 -0.092 RESID 68 (D): N 110.757 110.757 116.408 -5.651 RESID 68 (D): CA 54.924 54.924 56.435 -1.511 RESID 68 (D): H 8.534 8.534 8.326 0.208 RESID 69 (V): N 114.622 114.622 113.443 1.179 RESID 69 (V): CA 62.228 62.228 64.020 -1.792 RESID 69 (V): H 7.165 7.165 7.261 -0.096 RESID 70 (E): N 115.759 115.759 120.308 -4.549 RESID 70 (E): CA 57.436 57.436 57.898 -0.462 RESID 70 (E): H 7.841 7.841 8.018 -0.177 RESID 71 (V): N 117.015 117.015 118.860 -1.845 RESID 71 (V): CA 60.245 60.245 61.053 -0.808 RESID 71 (V): H 7.807 7.807 7.911 -0.104 RESID 72 (D): N 131.432 131.432 128.647 2.785 RESID 72 (D): CA 55.707 55.707 55.197 0.510 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.498 -0.552 RESID 73 (G): CA 44.920 44.920 46.141 -1.221 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.139 -0.606 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.700 -3.546 RESID 75 (S): CA 60.174 60.174 60.663 -0.489 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.293 -0.306 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.921 -1.686 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.739 -0.733 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.418 0.200 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.922 0.771 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.521 -0.700 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.127 2.149 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.646 -3.903 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.464 -2.243 RESID 86 (K): CA 60.312 60.312 60.257 0.055 RESID 86 (K): H 8.280 8.280 8.059 0.221 RESID 87 (K): N 117.522 117.522 119.020 -1.498 RESID 87 (K): CA 58.507 58.507 59.657 -1.150 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.796 0.221 RESID 88 (T): CA 66.081 66.081 65.781 0.300 RESID 88 (T): H 7.837 7.837 8.101 -0.264 RESID 89 (A): N 123.210 123.210 121.530 1.680 RESID 89 (A): CA 54.197 54.197 54.327 -0.130 RESID 89 (A): H 7.830 7.830 7.608 0.222 RESID 90 (E): N 116.765 116.765 118.546 -1.781 RESID 90 (E): CA 57.866 57.866 58.100 -0.234 RESID 90 (E): H 7.712 7.712 7.581 0.131 RESID 91 (A): N 120.568 120.568 120.927 -0.359 RESID 91 (A): CA 52.512 52.512 52.848 -0.336 RESID 91 (A): H 7.473 7.473 7.755 -0.282 RESID 92 (G): N 106.372 106.372 105.830 0.542 RESID 92 (G): CA 45.200 45.200 45.304 -0.104 RESID 92 (G): H 7.896 7.896 8.453 -0.557 RESID 93 (G): N 106.355 106.355 108.416 -2.061 RESID 93 (G): CA 44.404 44.404 44.814 -0.410 RESID 93 (G): H 7.772 7.772 7.625 0.147 RESID 94 (V): N 118.147 118.147 122.198 -4.051 RESID 94 (V): CA 61.921 61.921 62.120 -0.199 RESID 94 (V): H 7.838 7.838 8.224 -0.386 RESID 95 (T): N 116.905 116.905 116.598 0.307 RESID 95 (T): CA 61.544 61.544 61.955 -0.411 RESID 95 (T): H 8.147 8.147 8.090 0.057 RESID 96 (G): N 110.815 110.815 108.591 2.224 RESID 96 (G): CA 44.858 44.858 45.442 -0.584 RESID 96 (G): H 8.318 8.318 8.499 -0.181 RESID 97 (K): N 120.781 120.781 124.010 -3.229 RESID 97 (K): CA 55.966 55.966 55.462 0.504 RESID 97 (K): H 8.245 8.245 8.438 -0.193 RESID 98 (G): N 109.911 109.911 108.244 1.667 RESID 98 (G): CA 45.016 45.016 44.359 0.657 RESID 98 (G): H 8.485 8.485 7.582 0.903 RESID 99 (Q): N 119.745 119.745 122.212 -2.467 RESID 99 (Q): CA 55.478 55.478 55.615 -0.137 RESID 99 (Q): H 8.291 8.291 8.450 -0.159 RESID 100 (D): N 120.767 120.767 125.552 -4.785 RESID 100 (D): CA 54.258 54.258 54.522 -0.264 RESID 100 (D): H 8.372 8.372 8.222 0.150 RESID 101 (G): N 108.642 108.642 109.701 -1.059 RESID 101 (G): CA 45.087 45.087 44.524 0.563 RESID 101 (G): H 8.273 8.273 8.192 0.081 RESID 102 (I): N 119.653 119.653 120.514 -0.861 RESID 102 (I): CA 61.114 61.114 61.606 -0.492 RESID 102 (I): H 7.990 7.990 8.209 -0.219 RESID 103 (G): N 112.288 112.288 108.259 4.029 RESID 103 (G): CA 44.990 44.990 44.997 -0.007 RESID 103 (G): H 8.517 8.517 7.857 0.660 RESID 104 (S): N 115.552 115.552 117.871 -2.319 RESID 104 (S): CA 58.120 58.120 58.562 -0.442 RESID 104 (S): H 8.163 8.163 8.428 -0.265 RESID 105 (K): N 122.601 122.601 125.388 -2.787 RESID 105 (K): CA 56.058 56.058 56.788 -0.730 RESID 105 (K): H 8.337 8.337 8.574 -0.237 RESID 106 (A): N 124.219 124.219 124.047 0.172 RESID 106 (A): CA 52.213 52.213 52.503 -0.290 RESID 106 (A): H 8.153 8.153 7.748 0.405 RESID 107 (E): N 119.472 119.472 121.262 -1.790 RESID 107 (E): CA 55.794 55.794 56.334 -0.540 RESID 107 (E): H 8.239 8.239 8.796 -0.557 RESID 108 (K): N 123.677 123.677 118.452 5.225 RESID 108 (K): CA 56.383 56.383 55.517 0.865 RESID 108 (K): H 8.605 8.605 7.704 0.901 RESID 109 (T): N 115.958 115.958 112.682 3.276 RESID 109 (T): CA 62.041 62.041 60.990 1.051 RESID 109 (T): H 8.021 8.021 8.228 -0.207 RESID 110 (L): N 127.056 127.056 126.507 0.549 RESID 110 (L): CA 54.258 54.258 55.218 -0.960 RESID 110 (L): H 8.920 8.920 8.399 0.521 RESID 111 (G): N 106.863 106.863 108.128 -1.265 RESID 111 (G): CA 45.622 45.622 45.104 0.518 RESID 111 (G): H 8.418 8.418 8.604 -0.186 RESID 112 (D): N 115.365 115.365 118.840 -3.475 RESID 112 (D): CA 53.565 53.565 54.065 -0.500 RESID 112 (D): H 8.680 8.680 8.309 0.371 RESID 113 (F): N 115.749 115.749 118.312 -2.563 RESID 113 (F): CA 56.112 56.112 56.224 -0.112 RESID 113 (F): H 7.232 7.232 7.633 -0.401 RESID 114 (A): N 123.603 123.603 124.477 -0.874 RESID 114 (A): CA 50.537 50.537 50.379 0.158 RESID 114 (A): H 8.392 8.392 8.788 -0.396 RESID 115 (A): N 118.473 118.473 122.513 -4.040 RESID 115 (A): CA 50.203 50.203 50.754 -0.551 RESID 115 (A): H 8.616 8.616 8.535 0.081 RESID 116 (E): N 114.847 114.847 121.071 -6.224 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.344 0.351 RESID 117 (Y): N 117.299 117.299 120.123 -2.824 RESID 117 (Y): CA 57.752 57.752 58.093 -0.341 RESID 117 (Y): H 7.921 7.921 8.424 -0.503 RESID 118 (A): N 124.586 124.586 126.346 -1.760 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.696 0.594 RESID 119 (K): N 121.852 121.852 124.132 -2.280 RESID 119 (K): CA 58.120 58.120 58.619 -0.499 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.468 3.882 RESID 120 (S): CA 56.997 56.997 57.280 -0.283 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.584 -4.590 RESID 122 (R): CA 56.532 56.532 56.386 0.146 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.899 -0.288 RESID 123 (S): H 9.424 9.424 7.664 1.760 RESID 124 (T): N 118.394 118.394 114.731 3.663 RESID 124 (T): CA 61.652 61.652 61.807 -0.155 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.578 -0.076 RESID 125 (C): CA 57.197 57.197 58.587 -1.390 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.607 0.787 RESID 126 (K): CA 55.136 55.136 56.497 -1.361 RESID 126 (K): H 8.638 8.638 8.007 0.631 RESID 127 (G): N 111.594 111.594 107.445 4.149 RESID 127 (G): CA 45.534 45.534 46.016 -0.482 RESID 127 (G): H 9.154 9.154 7.664 1.490 RESID 128 (C): N 119.591 119.591 117.535 2.056 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.433 -0.137 RESID 129 (M): CA 56.505 56.505 56.609 -0.104 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.706 -1.172 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.736 -3.264 RESID 131 (K): CA 56.014 56.014 56.885 -0.871 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.641 -2.400 RESID 132 (I): CA 60.376 60.376 60.894 -0.518 RESID 132 (I): H 8.119 8.119 7.967 0.152 RESID 133 (E): N 128.930 128.930 127.171 1.759 RESID 133 (E): CA 56.198 56.198 55.110 1.088 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.430 -1.219 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.086 -0.450 RESID 137 (V): CA 64.089 64.089 63.605 0.483 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.591 -3.121 RESID 138 (R): CA 53.214 53.214 54.197 -0.983 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.758 -0.143 RESID 139 (L): CA 52.424 52.424 53.141 -0.717 RESID 139 (L): H 9.080 9.080 8.894 0.186 RESID 140 (S): N 115.766 115.766 112.703 3.063 RESID 140 (S): CA 54.504 54.504 57.245 -2.741 RESID 140 (S): H 9.278 9.278 8.740 0.538 RESID 141 (K): N 118.714 118.714 123.806 -5.092 RESID 141 (K): CA 54.680 54.680 54.212 0.468 RESID 141 (K): H 7.840 7.840 8.207 -0.367 RESID 142 (K): N 126.494 126.494 128.004 -1.510 RESID 142 (K): CA 54.522 54.522 57.746 -3.224 RESID 142 (K): H 8.063 8.063 8.477 -0.414 RESID 143 (M): N 119.894 119.894 124.238 -4.344 RESID 143 (M): CA 54.675 54.675 54.368 0.307 RESID 143 (M): H 8.804 8.804 8.486 0.318 RESID 144 (V): N 122.028 122.028 119.731 2.297 RESID 144 (V): CA 61.645 61.645 59.651 1.994 RESID 144 (V): H 8.193 8.193 8.419 -0.226 RESID 145 (D): N 131.694 131.694 126.822 4.872 RESID 145 (D): CA 50.326 50.326 51.657 -1.331 RESID 145 (D): H 9.811 9.811 8.548 1.263 RESID 146 (P): HA 4.108 4.108 4.257 -0.149 RESID 146 (P): CA 64.107 64.107 64.299 -0.192 RESID 147 (E): N 115.294 115.294 116.145 -0.851 RESID 147 (E): CA 56.541 56.541 57.518 -0.977 RESID 147 (E): H 8.320 8.320 8.406 -0.086 RESID 148 (K): N 117.929 117.929 119.222 -1.293 RESID 148 (K): CA 53.097 53.097 53.519 -0.422 RESID 148 (K): H 7.660 7.660 7.267 0.393 RESID 149 (P): HA 4.233 4.233 4.347 -0.114 RESID 149 (P): CA 64.886 64.886 64.311 0.575 RESID 150 (Q): N 119.531 119.531 116.605 2.926 RESID 150 (Q): CA 56.883 56.883 57.531 -0.647 RESID 150 (Q): H 9.378 9.378 8.445 0.933 RESID 151 (L): N 117.441 117.441 118.178 -0.737 RESID 151 (L): CA 54.333 54.333 55.864 -1.531 RESID 151 (L): H 7.142 7.142 7.437 -0.295 RESID 152 (G): N 103.991 103.991 104.773 -0.782 RESID 152 (G): CA 44.272 44.272 44.674 -0.402 RESID 152 (G): H 7.441 7.441 7.445 -0.004 RESID 153 (M): N 120.094 120.094 120.503 -0.409 RESID 153 (M): CA 55.456 55.456 56.016 -0.560 RESID 153 (M): H 8.224 8.224 8.275 -0.051 RESID 154 (I): N 121.419 121.419 125.447 -4.028 RESID 154 (I): CA 58.867 58.867 59.300 -0.433 RESID 154 (I): H 8.168 8.168 8.667 -0.499 RESID 155 (D): N 118.739 118.739 128.022 -9.283 RESID 155 (D): CA 55.803 55.803 54.528 1.275 RESID 155 (D): H 7.966 7.966 8.569 -0.603 RESID 156 (R): N 123.603 123.603 124.283 -0.680 RESID 156 (R): CA 54.689 54.689 55.023 -0.334 RESID 156 (R): H 7.803 7.803 8.142 -0.339 RESID 157 (W): N 122.394 122.394 125.907 -3.513 RESID 157 (W): CA 56.769 56.769 56.434 0.335 RESID 157 (W): H 8.527 8.527 8.239 0.288 RESID 158 (Y): N 114.400 114.400 114.339 0.061 RESID 158 (Y): CA 56.389 56.389 57.859 -1.470 RESID 158 (Y): H 9.752 9.752 9.087 0.665 RESID 159 (H): N 120.603 120.603 121.405 -0.802 RESID 159 (H): CA 57.330 57.330 55.448 1.882 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.169 -0.626 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.294 -0.128 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.019 2.816 RESID 163 (F): CA 60.820 60.820 61.749 -0.929 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.592 -3.734 RESID 164 (V): CA 66.673 66.673 66.607 0.066 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.721 -1.248 RESID 165 (K): CA 58.727 58.727 59.310 -0.583 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.738 -0.089 RESID 166 (N): CA 52.635 52.635 52.682 -0.047 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.091 -0.946 RESID 167 (R): CA 60.481 60.481 60.135 0.346 RESID 167 (R): H 7.119 7.119 7.514 -0.395 RESID 168 (E): N 118.509 118.509 119.529 -1.020 RESID 168 (E): CA 59.103 59.103 59.507 -0.404 RESID 168 (E): H 8.424 8.424 8.561 -0.137 RESID 169 (E): N 122.739 122.739 120.257 2.482 RESID 169 (E): CA 58.892 58.892 58.389 0.502 RESID 169 (E): H 8.395 8.395 8.525 -0.130 RESID 170 (L): N 115.955 115.955 116.924 -0.969 RESID 170 (L): CA 54.925 54.925 54.769 0.156 RESID 170 (L): H 7.761 7.761 7.765 -0.004 RESID 171 (G): N 106.618 106.618 106.225 0.393 RESID 171 (G): CA 45.188 45.188 45.767 -0.579 RESID 171 (G): H 7.734 7.734 7.710 0.024 RESID 172 (F): N 123.738 123.738 121.362 2.376 RESID 172 (F): CA 57.734 57.734 56.153 1.581 RESID 172 (F): H 8.125 8.125 8.216 -0.091 RESID 173 (R): N 126.794 126.794 125.253 1.541 RESID 173 (R): CA 55.154 55.154 56.000 -0.846 RESID 173 (R): H 5.925 5.925 7.583 -1.658 RESID 174 (P): HA 4.175 4.175 4.511 -0.336 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 116.912 -4.293 RESID 175 (E): CA 56.944 56.944 56.896 0.048 RESID 175 (E): H 8.966 8.966 8.605 0.361 RESID 176 (Y): N 122.386 122.386 119.427 2.959 RESID 176 (Y): CA 52.993 52.993 58.805 -5.812 RESID 176 (Y): H 7.514 7.514 7.073 0.441 RESID 177 (S): N 112.252 112.252 116.587 -4.335 RESID 177 (S): CA 55.415 55.415 56.040 -0.625 RESID 177 (S): H 8.126 8.126 9.619 -1.493 RESID 178 (A): N 121.897 121.897 124.341 -2.444 RESID 178 (A): CA 53.959 53.959 55.369 -1.410 RESID 178 (A): H 8.449 8.449 8.545 -0.096 RESID 179 (S): N 106.363 106.363 111.072 -4.709 RESID 179 (S): CA 58.892 58.892 59.776 -0.885 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.255 -0.915 RESID 180 (Q): CA 55.953 55.953 55.755 0.198 RESID 180 (Q): H 7.598 7.598 7.262 0.336 RESID 181 (L): N 119.508 119.508 121.471 -1.963 RESID 181 (L): CA 55.136 55.136 55.258 -0.122 RESID 181 (L): H 7.652 7.652 7.492 0.160 RESID 182 (K): N 128.519 128.519 125.104 3.415 RESID 182 (K): CA 58.640 58.640 58.042 0.598 RESID 182 (K): H 9.088 9.088 8.729 0.359 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.294 -0.467 RESID 184 (F): CA 61.614 61.614 61.992 -0.378 RESID 184 (F): H 8.162 8.162 8.176 -0.014 RESID 185 (S): N 107.653 107.653 114.554 -6.901 RESID 185 (S): CA 60.578 60.578 61.414 -0.836 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.441 0.258 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.078 -1.279 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.142 -0.395 RESID 188 (A): H 8.753 8.753 8.393 0.360 RESID 189 (T): N 118.939 118.939 117.780 1.159 RESID 189 (T): CA 67.109 67.109 67.375 -0.266 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.283 -0.702 RESID 191 (D): CA 57.005 57.005 57.298 -0.293 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.776 0.820 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.854 -4.054 RESID 193 (E): CA 58.510 58.510 59.499 -0.989 RESID 193 (E): H 8.218 8.218 8.204 0.014 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.856 -0.847 RESID 195 (L): CA 57.254 57.254 57.847 -0.593 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.264 -0.345 RESID 196 (K): CA 59.454 59.454 59.615 -0.162 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.616 -3.318 RESID 197 (K): CA 58.085 58.085 59.093 -1.008 RESID 197 (K): H 7.322 7.322 7.841 -0.519 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.261 0.020 RESID 198 (Q): H 7.315 7.315 7.693 -0.378 RESID 199 (L): N 117.828 117.828 122.469 -4.641 RESID 199 (L): CA 51.380 51.380 52.092 -0.712 RESID 199 (L): H 8.025 8.025 8.295 -0.270 RESID 200 (P): CA 63.527 63.527 64.098 -0.571 RESID 201 (G): N 108.409 108.409 107.563 0.846 RESID 201 (G): CA 44.297 44.297 46.195 -1.898 RESID 201 (G): H 8.370 8.370 8.302 0.068 RESID 202 (V): N 120.044 120.044 119.978 0.066 RESID 202 (V): CA 61.298 61.298 60.977 0.321 RESID 202 (V): H 8.050 8.050 8.376 -0.326 RESID 203 (K): N 124.891 124.891 120.900 3.991 RESID 203 (K): CA 55.636 55.636 57.118 -1.482 RESID 203 (K): H 8.350 8.350 7.574 0.776 RESID 204 (S): N 117.895 117.895 114.694 3.201 RESID 204 (S): CA 57.849 57.849 58.551 -0.702 RESID 204 (S): H 8.375 8.375 8.142 0.233 RESID 205 (E): N 123.136 123.136 120.066 3.070 RESID 205 (E): CA 56.237 56.237 56.587 -0.349 RESID 205 (E): H 8.516 8.516 8.210 0.306 RESID 206 (G): N 109.546 109.546 109.357 0.189 RESID 206 (G): CA 44.867 44.867 44.695 0.172 RESID 206 (G): H 8.378 8.378 7.831 0.547 RESID 207 (K): N 120.795 120.795 122.350 -1.555 RESID 207 (K): CA 55.675 55.675 56.671 -0.996 RESID 207 (K): H 8.120 8.120 8.359 -0.239 RESID 208 (R): N 122.719 122.719 125.096 -2.377 RESID 208 (R): CA 55.610 55.610 55.931 -0.321 RESID 208 (R): H 8.403 8.403 8.454 -0.051 RESID 209 (K): N 122.771 122.771 123.308 -0.537 RESID 209 (K): CA 56.294 56.294 55.900 0.394 RESID 209 (K): H 8.344 8.344 8.528 -0.184 RESID 210 (G): N 110.488 110.488 110.356 0.132 RESID 210 (G): CA 45.060 45.060 45.671 -0.611 RESID 210 (G): H 8.587 8.587 8.149 0.438 RESID 211 (D): N 120.011 120.011 121.783 -1.772 RESID 211 (D): CA 53.933 53.933 53.471 0.462 RESID 211 (D): H 8.192 8.192 8.144 0.048 RESID 212 (E): N 120.328 120.328 119.799 0.529 RESID 212 (E): CA 56.435 56.435 56.766 -0.330 RESID 212 (E): H 8.386 8.386 8.147 0.239 RESID 213 (V): N 119.504 119.504 117.466 2.038 RESID 213 (V): CA 61.539 61.539 62.186 -0.647 RESID 213 (V): H 8.070 8.070 7.963 0.107 N HA C CA CB H RESID 4 (S): 0.351 ----- ----- -0.666 ----- 0.501 RESID 5 (S): -1.433 ----- ----- -1.239 ----- -0.483 RESID 6 (D): 3.750 ----- ----- -0.027 ----- -0.146 RESID 7 (K): 0.811 ----- ----- -0.730 ----- 0.397 RESID 8 (L): 2.874 ----- ----- 0.190 ----- 0.172 RESID 9 (Y): -5.522 ----- ----- -2.269 ----- -0.738 RESID 10 (R): 0.269 ----- ----- -0.676 ----- -0.529 RESID 11 (V): -1.857 ----- ----- -1.549 ----- 0.104 RESID 12 (E): -4.948 ----- ----- -0.518 ----- 0.030 RESID 13 (Y): -1.895 ----- ----- -0.637 ----- -0.558 RESID 14 (A): -1.769 ----- ----- 0.873 ----- 0.648 RESID 15 (K): -1.792 ----- ----- -0.479 ----- -1.948 RESID 16 (S): 3.792 ----- ----- 0.042 ----- 0.314 RESID 17 (G): 2.298 ----- ----- 0.112 ----- 0.428 RESID 18 (R): -4.662 ----- ----- -0.093 ----- 0.908 RESID 19 (A): 0.959 ----- ----- -0.510 ----- 0.708 RESID 20 (S): -1.272 ----- ----- 0.084 ----- 0.292 RESID 21 (C): 0.060 ----- ----- -1.772 ----- -0.678 RESID 22 (K): -1.036 ----- ----- -1.709 ----- 0.411 RESID 23 (K): 2.068 ----- ----- -1.002 ----- 1.070 RESID 24 (C): 0.090 ----- ----- 0.940 ----- 0.011 RESID 25 (S): 2.127 ----- ----- 0.819 ----- -0.185 RESID 26 (E): -1.868 ----- ----- -1.634 ----- 0.690 RESID 27 (S): 0.539 ----- ----- 0.055 ----- 0.059 RESID 28 (I): 3.052 ----- ----- -0.487 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.665 ----- ----- -0.186 ----- 0.425 RESID 31 (D): -0.003 ----- ----- 1.102 ----- 0.217 RESID 32 (S): 1.078 ----- ----- 0.079 ----- 0.137 RESID 33 (L): -2.428 ----- ----- 0.380 ----- 0.099 RESID 34 (R): 0.129 ----- ----- -0.577 ----- 0.488 RESID 35 (M): -0.718 ----- ----- -1.362 ----- -0.113 RESID 36 (A): 1.447 ----- ----- -0.715 ----- 0.652 RESID 37 (I): -6.022 ----- ----- -0.033 ----- -0.165 RESID 38 (M): -4.171 ----- ----- -3.881 ----- -0.253 RESID 39 (V): 2.887 ----- ----- -0.556 ----- 0.510 RESID 40 (Q): -1.061 ----- ----- -0.063 ----- -0.240 RESID 42 (P): ----- ----- ----- -1.005 ----- ----- RESID 43 (M): -0.625 ----- ----- -0.173 ----- 0.139 RESID 44 (F): -0.328 ----- ----- -0.665 ----- -0.020 RESID 45 (D): -2.361 ----- ----- -1.429 ----- -0.237 RESID 46 (G): 1.914 ----- ----- -0.693 ----- -0.874 RESID 47 (K): -4.370 ----- ----- -0.878 ----- -0.395 RESID 48 (V): -7.953 ----- ----- -2.422 ----- 0.191 RESID 49 (P): ----- ----- ----- 0.238 ----- ----- RESID 50 (H): 1.211 ----- ----- -1.161 ----- 1.079 RESID 51 (W): -2.920 ----- ----- 0.346 ----- 0.602 RESID 52 (Y): -1.443 ----- ----- -1.310 ----- 0.143 RESID 53 (H): -1.925 ----- ----- 1.446 ----- 0.425 RESID 54 (F): -1.279 ----- ----- 0.986 ----- 0.213 RESID 55 (S): -5.978 ----- ----- -0.461 ----- 0.520 RESID 56 (C): -1.845 ----- ----- 0.507 ----- -1.294 RESID 57 (F): -4.005 ----- ----- -0.888 ----- -0.177 RESID 58 (W): 0.094 ----- ----- -1.733 ----- -1.068 RESID 59 (K): -0.540 ----- ----- -1.186 ----- -0.073 RESID 60 (V): -3.360 ----- ----- -1.134 ----- -0.365 RESID 61 (G): -0.778 ----- ----- 0.851 ----- -0.096 RESID 62 (H): 0.403 ----- ----- -1.042 ----- 0.266 RESID 63 (S): 0.409 ----- ----- -0.528 ----- -0.161 RESID 64 (I): 6.335 ----- ----- -0.752 ----- 0.233 RESID 65 (R): -1.475 ----- ----- -0.275 ----- 0.114 RESID 66 (H): -1.410 ----- ----- -0.756 ----- 0.927 RESID 67 (P): ----- ----- ----- -0.092 ----- ----- RESID 68 (D): -5.651 ----- ----- -1.511 ----- 0.208 RESID 69 (V): 1.179 ----- ----- -1.792 ----- -0.096 RESID 70 (E): -4.549 ----- ----- -0.462 ----- -0.177 RESID 71 (V): -1.845 ----- ----- -0.808 ----- -0.104 RESID 72 (D): 2.785 ----- ----- 0.510 ----- 0.066 RESID 73 (G): -0.552 ----- ----- -1.221 ----- -0.085 RESID 74 (F): -0.606 ----- ----- 0.486 ----- -0.054 RESID 75 (S): -3.546 ----- ----- -0.489 ----- -0.156 RESID 76 (E): -1.134 ----- ----- -0.306 ----- -0.127 RESID 77 (L): -1.686 ----- ----- -0.932 ----- -0.228 RESID 78 (R): -0.733 ----- ----- 0.359 ----- 0.200 RESID 79 (W): -0.157 ----- ----- 0.771 ----- 0.050 RESID 80 (D): -0.344 ----- ----- -0.700 ----- 0.295 RESID 81 (D): -0.967 ----- ----- -0.321 ----- -0.486 RESID 82 (Q): 2.149 ----- ----- 0.447 ----- 0.368 RESID 83 (Q): -3.903 ----- ----- -0.548 ----- -0.090 RESID 84 (K): -1.375 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.053 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.243 ----- ----- 0.055 ----- 0.221 RESID 87 (K): -1.498 ----- ----- -1.150 ----- 0.346 RESID 88 (T): 0.221 ----- ----- 0.300 ----- -0.264 RESID 89 (A): 1.680 ----- ----- -0.130 ----- 0.222 RESID 90 (E): -1.781 ----- ----- -0.234 ----- 0.131 RESID 91 (A): -0.359 ----- ----- -0.336 ----- -0.282 RESID 92 (G): 0.542 ----- ----- -0.104 ----- -0.557 RESID 93 (G): -2.061 ----- ----- -0.410 ----- 0.147 RESID 94 (V): -4.051 ----- ----- -0.199 ----- -0.386 RESID 95 (T): 0.307 ----- ----- -0.411 ----- 0.057 RESID 96 (G): 2.224 ----- ----- -0.584 ----- -0.181 RESID 97 (K): -3.229 ----- ----- 0.504 ----- -0.193 RESID 98 (G): 1.667 ----- ----- 0.657 ----- 0.903 RESID 99 (Q): -2.467 ----- ----- -0.137 ----- -0.159 RESID 100 (D): -4.785 ----- ----- -0.264 ----- 0.150 RESID 101 (G): -1.059 ----- ----- 0.563 ----- 0.081 RESID 102 (I): -0.861 ----- ----- -0.492 ----- -0.219 RESID 103 (G): 4.029 ----- ----- -0.007 ----- 0.660 RESID 104 (S): -2.319 ----- ----- -0.442 ----- -0.265 RESID 105 (K): -2.787 ----- ----- -0.730 ----- -0.237 RESID 106 (A): 0.172 ----- ----- -0.290 ----- 0.405 RESID 107 (E): -1.790 ----- ----- -0.540 ----- -0.557 RESID 108 (K): 5.225 ----- ----- 0.865 ----- 0.901 RESID 109 (T): 3.276 ----- ----- 1.051 ----- -0.207 RESID 110 (L): 0.549 ----- ----- -0.960 ----- 0.521 RESID 111 (G): -1.265 ----- ----- 0.518 ----- -0.186 RESID 112 (D): -3.475 ----- ----- -0.500 ----- 0.371 RESID 113 (F): -2.563 ----- ----- -0.112 ----- -0.401 RESID 114 (A): -0.874 ----- ----- 0.158 ----- -0.396 RESID 115 (A): -4.040 ----- ----- -0.551 ----- 0.081 RESID 116 (E): -6.224 ----- ----- -0.597 ----- 0.351 RESID 117 (Y): -2.824 ----- ----- -0.341 ----- -0.503 RESID 118 (A): -1.760 ----- ----- 0.583 ----- 0.594 RESID 119 (K): -2.280 ----- ----- -0.499 ----- -1.987 RESID 120 (S): 3.882 ----- ----- -0.283 ----- 0.170 RESID 122 (R): -4.590 ----- ----- 0.146 ----- 1.115 RESID 123 (S): 3.780 ----- ----- -0.288 ----- 1.760 RESID 124 (T): 3.663 ----- ----- -0.155 ----- 0.793 RESID 125 (C): -0.076 ----- ----- -1.390 ----- -0.227 RESID 126 (K): 0.787 ----- ----- -1.361 ----- 0.631 RESID 127 (G): 4.149 ----- ----- -0.482 ----- 1.490 RESID 128 (C): 2.056 ----- ----- 0.773 ----- 0.412 RESID 129 (M): -0.137 ----- ----- -0.104 ----- -0.077 RESID 130 (E): -0.917 ----- ----- -1.172 ----- 0.826 RESID 131 (K): -3.264 ----- ----- -0.871 ----- 0.013 RESID 132 (I): -2.400 ----- ----- -0.518 ----- 0.152 RESID 133 (E): 1.759 ----- ----- 1.088 ----- 0.160 RESID 134 (K): -1.219 ----- ----- -0.131 ----- -0.323 RESID 135 (G): -1.336 ----- ----- -0.015 ----- 0.012 RESID 136 (Q): -2.683 ----- ----- -1.713 ----- -0.192 RESID 137 (V): -0.450 ----- ----- 0.483 ----- 0.125 RESID 138 (R): -3.121 ----- ----- -0.983 ----- 0.374 RESID 139 (L): -0.143 ----- ----- -0.717 ----- 0.186 RESID 140 (S): 3.063 ----- ----- -2.741 ----- 0.538 RESID 141 (K): -5.092 ----- ----- 0.468 ----- -0.367 RESID 142 (K): -1.510 ----- ----- -3.224 ----- -0.414 RESID 143 (M): -4.344 ----- ----- 0.307 ----- 0.318 RESID 144 (V): 2.297 ----- ----- 1.994 ----- -0.226 RESID 145 (D): 4.872 ----- ----- -1.331 ----- 1.263 RESID 146 (P): ----- -0.149 ----- -0.192 ----- ----- RESID 147 (E): -0.851 ----- ----- -0.977 ----- -0.086 RESID 148 (K): -1.293 ----- ----- -0.422 ----- 0.393 RESID 149 (P): ----- -0.114 ----- 0.575 ----- ----- RESID 150 (Q): 2.926 ----- ----- -0.647 ----- 0.933 RESID 151 (L): -0.737 ----- ----- -1.531 ----- -0.295 RESID 152 (G): -0.782 ----- ----- -0.402 ----- -0.004 RESID 153 (M): -0.409 ----- ----- -0.560 ----- -0.051 RESID 154 (I): -4.028 ----- ----- -0.433 ----- -0.499 RESID 155 (D): -9.283 ----- ----- 1.275 ----- -0.603 RESID 156 (R): -0.680 ----- ----- -0.334 ----- -0.339 RESID 157 (W): -3.513 ----- ----- 0.335 ----- 0.288 RESID 158 (Y): 0.061 ----- ----- -1.470 ----- 0.665 RESID 159 (H): -0.802 ----- ----- 1.882 ----- 1.264 RESID 160 (P): ----- -0.101 ----- 1.409 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.626 ----- 0.592 RESID 162 (C): 0.582 ----- ----- -0.128 ----- -1.031 RESID 163 (F): 2.816 ----- ----- -0.929 ----- 0.021 RESID 164 (V): -3.734 ----- ----- 0.066 ----- -0.129 RESID 165 (K): -1.248 ----- ----- -0.583 ----- -0.453 RESID 166 (N): -0.089 ----- ----- -0.047 ----- -0.247 RESID 167 (R): -0.946 ----- ----- 0.346 ----- -0.395 RESID 168 (E): -1.020 ----- ----- -0.404 ----- -0.137 RESID 169 (E): 2.482 ----- ----- 0.502 ----- -0.130 RESID 170 (L): -0.969 ----- ----- 0.156 ----- -0.004 RESID 171 (G): 0.393 ----- ----- -0.579 ----- 0.024 RESID 172 (F): 2.376 ----- ----- 1.581 ----- -0.091 RESID 173 (R): 1.541 ----- ----- -0.846 ----- -1.658 RESID 174 (P): ----- -0.336 ----- -0.089 ----- ----- RESID 175 (E): -4.293 ----- ----- 0.048 ----- 0.361 RESID 176 (Y): 2.959 ----- ----- -5.812 ----- 0.441 RESID 177 (S): -4.335 ----- ----- -0.625 ----- -1.493 RESID 178 (A): -2.444 ----- ----- -1.410 ----- -0.096 RESID 179 (S): -4.709 ----- ----- -0.885 ----- -0.768 RESID 180 (Q): -0.915 ----- ----- 0.198 ----- 0.336 RESID 181 (L): -1.963 ----- ----- -0.122 ----- 0.160 RESID 182 (K): 3.415 ----- ----- 0.598 ----- 0.359 RESID 183 (G): -0.995 ----- ----- -0.486 ----- 0.222 RESID 184 (F): -0.467 ----- ----- -0.378 ----- -0.014 RESID 185 (S): -6.901 ----- ----- -0.836 ----- -0.446 RESID 186 (L): -1.146 ----- ----- 0.258 ----- 0.014 RESID 187 (L): -1.279 ----- ----- 0.372 ----- -0.149 RESID 188 (A): -1.798 ----- ----- -0.395 ----- 0.360 RESID 189 (T): 1.159 ----- ----- -0.266 ----- 0.315 RESID 190 (E): -1.772 ----- ----- -0.348 ----- 0.852 RESID 191 (D): -0.702 ----- ----- -0.293 ----- -0.634 RESID 192 (K): 0.820 ----- ----- 0.374 ----- 0.344 RESID 193 (E): -4.054 ----- ----- -0.989 ----- 0.014 RESID 194 (A): -0.707 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.847 ----- ----- -0.593 ----- 0.358 RESID 196 (K): -0.345 ----- ----- -0.162 ----- 0.259 RESID 197 (K): -3.318 ----- ----- -1.008 ----- -0.519 RESID 198 (Q): -1.346 ----- ----- 0.020 ----- -0.378 RESID 199 (L): -4.641 ----- ----- -0.712 ----- -0.270 RESID 200 (P): ----- ----- ----- -0.571 ----- ----- RESID 201 (G): 0.846 ----- ----- -1.898 ----- 0.068 RESID 202 (V): 0.066 ----- ----- 0.321 ----- -0.326 RESID 203 (K): 3.991 ----- ----- -1.482 ----- 0.776 RESID 204 (S): 3.201 ----- ----- -0.702 ----- 0.233 RESID 205 (E): 3.070 ----- ----- -0.349 ----- 0.306 RESID 206 (G): 0.189 ----- ----- 0.172 ----- 0.547 RESID 207 (K): -1.555 ----- ----- -0.996 ----- -0.239 RESID 208 (R): -2.377 ----- ----- -0.321 ----- -0.051 RESID 209 (K): -0.537 ----- ----- 0.394 ----- -0.184 RESID 210 (G): 0.132 ----- ----- -0.611 ----- 0.438 RESID 211 (D): -1.772 ----- ----- 0.462 ----- 0.048 RESID 212 (E): 0.529 ----- ----- -0.330 ----- 0.239 RESID 213 (V): 2.038 ----- ----- -0.647 ----- 0.107 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 199 Average Difference: 0.786 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 4 Average Difference: 0.175 +/- 0.109 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 209 Average Difference: 0.387 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 199 Average Difference: -0.046 +/- 0.532 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.536 -0.487 RESID 4 (S): N 117.200 117.200 116.865 0.335 RESID 4 (S): CA 58.033 58.033 58.291 -0.258 RESID 4 (S): H 8.517 8.517 7.981 0.536 RESID 5 (S): N 117.200 117.200 122.021 -4.821 RESID 5 (S): CA 57.862 57.862 58.598 -0.736 RESID 5 (S): H 8.360 8.360 8.645 -0.285 RESID 6 (D): N 122.367 122.367 124.358 -1.991 RESID 6 (D): CA 53.834 53.834 53.662 0.172 RESID 6 (D): H 8.319 8.319 8.678 -0.359 RESID 7 (K): N 120.499 120.499 120.432 0.067 RESID 7 (K): CA 55.812 55.812 56.350 -0.538 RESID 7 (K): H 8.147 8.147 7.637 0.510 RESID 8 (L): N 123.053 123.053 122.143 0.910 RESID 8 (L): CA 55.461 55.461 55.133 0.328 RESID 8 (L): H 8.763 8.763 8.740 0.023 RESID 9 (Y): N 110.539 110.539 115.860 -5.321 RESID 9 (Y): CA 53.925 53.925 56.074 -2.149 RESID 9 (Y): H 6.704 6.704 7.448 -0.744 RESID 10 (R): N 120.781 120.781 120.510 0.271 RESID 10 (R): CA 54.084 54.084 54.761 -0.677 RESID 10 (R): H 8.290 8.290 8.829 -0.539 RESID 11 (V): N 122.794 122.794 124.658 -1.864 RESID 11 (V): CA 58.094 58.094 59.649 -1.555 RESID 11 (V): H 8.878 8.878 8.779 0.099 RESID 12 (E): N 119.267 119.267 124.222 -4.955 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.374 0.021 RESID 13 (Y): N 118.383 118.383 120.277 -1.894 RESID 13 (Y): CA 56.812 56.812 57.445 -0.633 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.685 2.293 RESID 17 (G): CA 45.130 45.130 45.020 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.283 -0.103 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.967 -1.275 RESID 20 (S): CA 56.681 56.681 56.604 0.077 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.221 0.052 RESID 21 (C): CA 57.694 57.694 59.464 -1.770 RESID 21 (C): H 8.043 8.043 8.721 -0.678 RESID 22 (K): N 128.187 128.187 129.214 -1.027 RESID 22 (K): CA 55.880 55.880 57.591 -1.711 RESID 22 (K): H 8.556 8.556 8.152 0.404 RESID 23 (K): N 121.212 121.212 119.133 2.079 RESID 23 (K): CA 57.076 57.076 58.054 -0.978 RESID 23 (K): H 8.954 8.954 7.875 1.079 RESID 24 (C): N 116.990 116.990 116.895 0.095 RESID 24 (C): CA 58.788 58.788 57.853 0.935 RESID 24 (C): H 8.159 8.159 8.139 0.020 RESID 25 (S): N 116.069 116.069 113.930 2.139 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.260 -0.181 RESID 26 (E): N 120.600 120.600 122.477 -1.877 RESID 26 (E): CA 55.136 55.136 56.770 -1.634 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.786 0.534 RESID 27 (S): CA 58.834 58.834 58.789 0.045 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.544 3.051 RESID 28 (I): CA 58.173 58.173 58.665 -0.492 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.402 1.661 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.674 1.072 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.420 0.374 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.473 0.115 RESID 34 (R): CA 53.495 53.495 54.086 -0.591 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.351 -0.744 RESID 35 (M): CA 53.003 53.003 54.398 -1.395 RESID 35 (M): H 8.521 8.521 8.662 -0.141 RESID 36 (A): N 123.494 123.494 122.091 1.403 RESID 36 (A): CA 49.299 49.299 50.097 -0.798 RESID 36 (A): H 9.440 9.440 8.837 0.603 RESID 37 (I): N 116.136 116.136 122.597 -6.461 RESID 37 (I): CA 59.805 59.805 59.754 0.051 RESID 37 (I): H 7.849 7.849 8.087 -0.238 RESID 38 (M): N 125.094 125.094 129.649 -4.555 RESID 38 (M): CA 52.292 52.292 56.102 -3.810 RESID 38 (M): H 8.242 8.242 8.578 -0.336 RESID 39 (V): N 121.400 121.400 121.995 -0.595 RESID 39 (V): CA 59.383 59.383 60.915 -1.532 RESID 39 (V): H 8.523 8.523 7.660 0.863 RESID 40 (Q): N 123.935 123.935 126.345 -2.410 RESID 40 (Q): CA 55.578 55.578 56.053 -0.475 RESID 40 (Q): H 8.402 8.402 8.629 -0.227 RESID 42 (P): CA 62.881 62.881 64.558 -1.677 RESID 43 (M): N 116.094 116.094 116.396 -0.302 RESID 43 (M): CA 55.596 55.596 55.914 -0.318 RESID 43 (M): H 8.014 8.014 7.662 0.352 RESID 44 (F): N 115.285 115.285 113.665 1.620 RESID 44 (F): CA 54.826 54.826 55.877 -1.051 RESID 44 (F): H 7.038 7.038 7.039 -0.001 RESID 45 (D): N 118.794 118.794 122.604 -3.810 RESID 45 (D): CA 53.162 53.162 54.707 -1.545 RESID 45 (D): H 8.373 8.373 8.622 -0.249 RESID 46 (G): N 110.990 110.990 112.025 -1.035 RESID 46 (G): CA 44.234 44.234 45.007 -0.773 RESID 46 (G): H 7.382 7.382 7.851 -0.469 RESID 47 (K): N 116.894 116.894 121.203 -4.309 RESID 47 (K): CA 54.030 54.030 55.336 -1.306 RESID 47 (K): H 8.049 8.049 8.288 -0.239 RESID 48 (V): N 116.436 116.436 119.562 -3.126 RESID 48 (V): CA 56.703 56.703 59.041 -2.338 RESID 48 (V): H 8.920 8.920 8.781 0.139 RESID 49 (P): CA 61.596 61.596 61.412 0.184 RESID 50 (H): N 124.294 124.294 123.085 1.209 RESID 50 (H): CA 53.907 53.907 55.118 -1.211 RESID 50 (H): H 8.678 8.678 7.625 1.053 RESID 51 (W): N 121.479 121.479 124.436 -2.957 RESID 51 (W): CA 57.129 57.129 56.816 0.314 RESID 51 (W): H 8.756 8.756 8.180 0.576 RESID 52 (Y): N 114.163 114.163 115.648 -1.485 RESID 52 (Y): CA 56.066 56.066 57.398 -1.332 RESID 52 (Y): H 9.313 9.313 9.206 0.107 RESID 53 (H): N 118.763 118.763 120.698 -1.935 RESID 53 (H): CA 59.604 59.604 58.156 1.448 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.316 -1.278 RESID 54 (F): CA 63.458 63.458 62.479 0.979 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.960 -5.982 RESID 55 (S): CA 61.219 61.219 61.679 -0.460 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.575 -1.836 RESID 56 (C): CA 62.790 62.790 62.265 0.525 RESID 56 (C): H 7.016 7.016 8.303 -1.287 RESID 57 (F): N 117.761 117.761 121.646 -3.885 RESID 57 (F): CA 60.929 60.929 61.628 -0.699 RESID 57 (F): H 8.017 8.017 8.140 -0.123 RESID 58 (W): N 114.702 114.702 114.054 0.648 RESID 58 (W): CA 56.453 56.453 57.982 -1.529 RESID 58 (W): H 6.496 6.496 7.501 -1.005 RESID 59 (K): N 117.393 117.393 118.172 -0.779 RESID 59 (K): CA 56.514 56.514 57.690 -1.176 RESID 59 (K): H 7.539 7.539 7.559 -0.020 RESID 60 (V): N 114.682 114.682 117.711 -3.029 RESID 60 (V): CA 62.105 62.105 62.565 -0.460 RESID 60 (V): H 7.072 7.072 7.346 -0.274 RESID 61 (G): N 105.827 105.827 107.033 -1.206 RESID 61 (G): CA 45.394 45.394 44.556 0.838 RESID 61 (G): H 7.428 7.428 7.321 0.107 RESID 62 (H): N 119.294 119.294 120.974 -1.680 RESID 62 (H): CA 55.540 55.540 55.632 -0.092 RESID 62 (H): H 7.560 7.560 7.191 0.369 RESID 63 (S): N 116.800 116.800 117.604 -0.804 RESID 63 (S): CA 57.052 57.052 57.745 -0.693 RESID 63 (S): H 8.374 8.374 8.560 -0.186 RESID 64 (I): N 125.724 125.724 122.270 3.454 RESID 64 (I): CA 60.192 60.192 61.133 -0.941 RESID 64 (I): H 8.765 8.765 8.777 -0.012 RESID 65 (R): N 126.352 126.352 127.290 -0.938 RESID 65 (R): CA 56.787 56.787 56.951 -0.164 RESID 65 (R): H 8.989 8.989 8.830 0.159 RESID 66 (H): N 115.852 115.852 117.100 -1.248 RESID 66 (H): CA 51.801 51.801 52.724 -0.923 RESID 66 (H): H 8.828 8.828 7.860 0.968 RESID 67 (P): CA 65.218 65.218 65.307 -0.089 RESID 68 (D): N 110.757 110.757 116.621 -5.864 RESID 68 (D): CA 54.924 54.924 56.472 -1.548 RESID 68 (D): H 8.534 8.534 8.375 0.159 RESID 69 (V): N 114.622 114.622 113.566 1.056 RESID 69 (V): CA 62.228 62.228 63.838 -1.610 RESID 69 (V): H 7.165 7.165 7.211 -0.046 RESID 70 (E): N 115.759 115.759 119.532 -3.773 RESID 70 (E): CA 57.436 57.436 57.752 -0.316 RESID 70 (E): H 7.841 7.841 7.915 -0.074 RESID 71 (V): N 117.015 117.015 118.884 -1.869 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.656 2.776 RESID 72 (D): CA 55.707 55.707 55.206 0.501 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.502 -0.556 RESID 73 (G): CA 44.920 44.920 46.139 -1.219 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.148 -0.615 RESID 74 (F): CA 62.193 62.193 61.710 0.483 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.686 -3.532 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.297 -0.310 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.428 0.190 RESID 79 (W): N 124.564 124.564 124.713 -0.149 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.832 -0.347 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.688 -0.963 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.138 2.138 RESID 82 (Q): CA 59.376 59.376 58.933 0.443 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.693 -3.950 RESID 83 (Q): CA 57.550 57.550 58.330 -0.779 RESID 83 (Q): H 7.598 7.598 7.842 -0.244 RESID 84 (K): N 120.052 120.052 121.429 -1.377 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.995 2.058 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.250 0.062 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.076 -1.554 RESID 87 (K): CA 58.507 58.507 59.587 -1.080 RESID 87 (K): H 8.643 8.643 8.288 0.355 RESID 88 (T): N 116.017 116.017 115.881 0.136 RESID 88 (T): CA 66.081 66.081 65.884 0.197 RESID 88 (T): H 7.837 7.837 8.096 -0.259 RESID 89 (A): N 123.210 123.210 121.476 1.734 RESID 89 (A): CA 54.197 54.197 54.188 0.009 RESID 89 (A): H 7.830 7.830 7.586 0.244 RESID 90 (E): N 116.765 116.765 118.320 -1.555 RESID 90 (E): CA 57.866 57.866 58.170 -0.304 RESID 90 (E): H 7.712 7.712 7.475 0.237 RESID 91 (A): N 120.568 120.568 122.109 -1.541 RESID 91 (A): CA 52.512 52.512 53.142 -0.630 RESID 91 (A): H 7.473 7.473 7.837 -0.364 RESID 92 (G): N 106.372 106.372 107.013 -0.641 RESID 92 (G): CA 45.200 45.200 44.280 0.920 RESID 92 (G): H 7.896 7.896 7.958 -0.062 RESID 93 (G): N 106.355 106.355 106.305 0.050 RESID 93 (G): CA 44.404 44.404 44.436 -0.032 RESID 93 (G): H 7.772 7.772 8.315 -0.543 RESID 94 (V): N 118.147 118.147 118.625 -0.478 RESID 94 (V): CA 61.921 61.921 62.673 -0.752 RESID 94 (V): H 7.838 7.838 8.470 -0.632 RESID 95 (T): N 116.905 116.905 115.207 1.698 RESID 95 (T): CA 61.544 61.544 63.231 -1.687 RESID 95 (T): H 8.147 8.147 8.241 -0.094 RESID 96 (G): N 110.815 110.815 109.436 1.379 RESID 96 (G): CA 44.858 44.858 44.419 0.439 RESID 96 (G): H 8.318 8.318 7.858 0.460 RESID 97 (K): N 120.781 120.781 122.392 -1.611 RESID 97 (K): CA 55.966 55.966 55.714 0.252 RESID 97 (K): H 8.245 8.245 8.416 -0.171 RESID 98 (G): N 109.911 109.911 112.532 -2.621 RESID 98 (G): CA 45.016 45.016 45.487 -0.471 RESID 98 (G): H 8.485 8.485 8.499 -0.014 RESID 99 (Q): N 119.745 119.745 119.378 0.367 RESID 99 (Q): CA 55.478 55.478 54.893 0.585 RESID 99 (Q): H 8.291 8.291 8.074 0.217 RESID 100 (D): N 120.767 120.767 119.571 1.196 RESID 100 (D): CA 54.258 54.258 54.826 -0.568 RESID 100 (D): H 8.372 8.372 8.339 0.033 RESID 101 (G): N 108.642 108.642 107.093 1.549 RESID 101 (G): CA 45.087 45.087 44.885 0.202 RESID 101 (G): H 8.273 8.273 7.995 0.278 RESID 102 (I): N 119.653 119.653 122.113 -2.460 RESID 102 (I): CA 61.114 61.114 61.429 -0.315 RESID 102 (I): H 7.990 7.990 8.026 -0.036 RESID 103 (G): N 112.288 112.288 113.577 -1.289 RESID 103 (G): CA 44.990 44.990 45.338 -0.348 RESID 103 (G): H 8.517 8.517 8.418 0.099 RESID 104 (S): N 115.552 115.552 115.225 0.327 RESID 104 (S): CA 58.120 58.120 58.611 -0.491 RESID 104 (S): H 8.163 8.163 8.214 -0.051 RESID 105 (K): N 122.601 122.601 123.973 -1.372 RESID 105 (K): CA 56.058 56.058 57.362 -1.304 RESID 105 (K): H 8.337 8.337 7.988 0.349 RESID 106 (A): N 124.219 124.219 127.432 -3.213 RESID 106 (A): CA 52.213 52.213 51.578 0.635 RESID 106 (A): H 8.153 8.153 8.313 -0.160 RESID 107 (E): N 119.472 119.472 122.499 -3.027 RESID 107 (E): CA 55.794 55.794 56.166 -0.372 RESID 107 (E): H 8.239 8.239 8.458 -0.219 RESID 108 (K): N 123.677 123.677 123.413 0.264 RESID 108 (K): CA 56.383 56.383 55.267 1.116 RESID 108 (K): H 8.605 8.605 8.443 0.162 RESID 109 (T): N 115.958 115.958 119.025 -3.067 RESID 109 (T): CA 62.041 62.041 61.420 0.621 RESID 109 (T): H 8.021 8.021 8.430 -0.409 RESID 110 (L): N 127.056 127.056 127.467 -0.411 RESID 110 (L): CA 54.258 54.258 55.240 -0.982 RESID 110 (L): H 8.920 8.920 8.224 0.696 RESID 111 (G): N 106.863 106.863 108.128 -1.265 RESID 111 (G): CA 45.622 45.622 45.069 0.553 RESID 111 (G): H 8.418 8.418 8.631 -0.213 RESID 112 (D): N 115.365 115.365 118.732 -3.367 RESID 112 (D): CA 53.565 53.565 54.186 -0.621 RESID 112 (D): H 8.680 8.680 8.168 0.512 RESID 113 (F): N 115.749 115.749 118.383 -2.634 RESID 113 (F): CA 56.112 56.112 56.383 -0.271 RESID 113 (F): H 7.232 7.232 7.581 -0.349 RESID 114 (A): N 123.603 123.603 124.568 -0.965 RESID 114 (A): CA 50.537 50.537 50.386 0.151 RESID 114 (A): H 8.392 8.392 8.803 -0.411 RESID 115 (A): N 118.473 118.473 122.517 -4.044 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.088 -6.241 RESID 116 (E): CA 54.311 54.311 54.911 -0.600 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.137 -2.838 RESID 117 (Y): CA 57.752 57.752 58.101 -0.349 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.331 -1.745 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.697 0.593 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.469 3.881 RESID 120 (S): CA 56.997 56.997 57.281 -0.283 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.385 0.147 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.734 3.660 RESID 124 (T): CA 61.652 61.652 61.805 -0.153 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.569 -0.067 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.616 0.778 RESID 126 (K): CA 55.136 55.136 56.492 -1.356 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.663 1.491 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.436 -0.140 RESID 129 (M): CA 56.505 56.505 56.614 -0.108 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.744 -3.272 RESID 131 (K): CA 56.014 56.014 56.884 -0.870 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.674 -2.433 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.186 1.744 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.434 -1.223 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.886 -2.687 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.090 -0.454 RESID 137 (V): CA 64.089 64.089 63.611 0.478 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.581 -3.111 RESID 138 (R): CA 53.214 53.214 54.204 -0.990 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.763 -0.148 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.653 3.113 RESID 140 (S): CA 54.504 54.504 57.212 -2.708 RESID 140 (S): H 9.278 9.278 8.735 0.543 RESID 141 (K): N 118.714 118.714 124.269 -5.555 RESID 141 (K): CA 54.680 54.680 54.136 0.544 RESID 141 (K): H 7.840 7.840 8.108 -0.268 RESID 142 (K): N 126.494 126.494 125.522 0.972 RESID 142 (K): CA 54.522 54.522 57.618 -3.096 RESID 142 (K): H 8.063 8.063 8.164 -0.101 RESID 143 (M): N 119.894 119.894 123.346 -3.452 RESID 143 (M): CA 54.675 54.675 54.393 0.282 RESID 143 (M): H 8.804 8.804 8.610 0.194 RESID 144 (V): N 122.028 122.028 122.498 -0.470 RESID 144 (V): CA 61.645 61.645 60.802 0.843 RESID 144 (V): H 8.193 8.193 8.572 -0.379 RESID 145 (D): N 131.694 131.694 127.489 4.205 RESID 145 (D): CA 50.326 50.326 51.499 -1.173 RESID 145 (D): H 9.811 9.811 8.589 1.222 RESID 146 (P): HA 4.108 4.108 4.251 -0.143 RESID 146 (P): CA 64.107 64.107 64.510 -0.403 RESID 147 (E): N 115.294 115.294 117.375 -2.081 RESID 147 (E): CA 56.541 56.541 56.989 -0.448 RESID 147 (E): H 8.320 8.320 8.302 0.018 RESID 148 (K): N 117.929 117.929 119.632 -1.703 RESID 148 (K): CA 53.097 53.097 52.872 0.225 RESID 148 (K): H 7.660 7.660 7.277 0.383 RESID 149 (P): HA 4.233 4.233 4.361 -0.128 RESID 149 (P): CA 64.886 64.886 64.580 0.306 RESID 150 (Q): N 119.531 119.531 115.598 3.933 RESID 150 (Q): CA 56.883 56.883 57.690 -0.807 RESID 150 (Q): H 9.378 9.378 8.459 0.919 RESID 151 (L): N 117.441 117.441 117.763 -0.322 RESID 151 (L): CA 54.333 54.333 55.767 -1.435 RESID 151 (L): H 7.142 7.142 7.441 -0.299 RESID 152 (G): N 103.991 103.991 104.885 -0.894 RESID 152 (G): CA 44.272 44.272 44.663 -0.390 RESID 152 (G): H 7.441 7.441 7.436 0.005 RESID 153 (M): N 120.094 120.094 121.034 -0.940 RESID 153 (M): CA 55.456 55.456 55.945 -0.489 RESID 153 (M): H 8.224 8.224 8.343 -0.119 RESID 154 (I): N 121.419 121.419 125.047 -3.628 RESID 154 (I): CA 58.867 58.867 59.331 -0.464 RESID 154 (I): H 8.168 8.168 8.721 -0.553 RESID 155 (D): N 118.739 118.739 127.936 -9.197 RESID 155 (D): CA 55.803 55.803 54.546 1.257 RESID 155 (D): H 7.966 7.966 8.581 -0.615 RESID 156 (R): N 123.603 123.603 124.289 -0.686 RESID 156 (R): CA 54.689 54.689 55.025 -0.336 RESID 156 (R): H 7.803 7.803 8.150 -0.347 RESID 157 (W): N 122.394 122.394 125.919 -3.525 RESID 157 (W): CA 56.769 56.769 56.433 0.336 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.348 0.052 RESID 158 (Y): CA 56.389 56.389 57.866 -1.477 RESID 158 (Y): H 9.752 9.752 9.095 0.657 RESID 159 (H): N 120.603 120.603 121.411 -0.808 RESID 159 (H): CA 57.330 57.330 55.430 1.900 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.199 -0.103 RESID 160 (P): CA 67.118 67.118 65.705 1.413 RESID 161 (G): N 102.275 102.275 107.740 -5.465 RESID 161 (G): CA 46.543 46.543 47.164 -0.621 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.020 2.815 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.592 -3.734 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.720 -1.247 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.732 -0.083 RESID 166 (N): CA 52.635 52.635 52.681 -0.047 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.085 -0.940 RESID 167 (R): CA 60.481 60.481 60.124 0.357 RESID 167 (R): H 7.119 7.119 7.510 -0.391 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 120.085 2.654 RESID 169 (E): CA 58.892 58.892 58.307 0.585 RESID 169 (E): H 8.395 8.395 8.502 -0.107 RESID 170 (L): N 115.955 115.955 116.352 -0.397 RESID 170 (L): CA 54.925 54.925 54.749 0.176 RESID 170 (L): H 7.761 7.761 7.668 0.093 RESID 171 (G): N 106.618 106.618 106.409 0.209 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.307 2.431 RESID 172 (F): CA 57.734 57.734 56.070 1.664 RESID 172 (F): H 8.125 8.125 8.184 -0.059 RESID 173 (R): N 126.794 126.794 125.239 1.555 RESID 173 (R): CA 55.154 55.154 55.997 -0.843 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.249 -0.086 RESID 175 (E): N 112.619 112.619 116.962 -4.343 RESID 175 (E): CA 56.944 56.944 57.112 -0.168 RESID 175 (E): H 8.966 8.966 8.574 0.392 RESID 176 (Y): N 122.386 122.386 119.157 3.229 RESID 176 (Y): CA 52.993 52.993 58.748 -5.755 RESID 176 (Y): H 7.514 7.514 7.057 0.457 RESID 177 (S): N 112.252 112.252 116.539 -4.287 RESID 177 (S): CA 55.415 55.415 56.037 -0.622 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.348 -2.451 RESID 178 (A): CA 53.959 53.959 55.361 -1.401 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.075 -4.712 RESID 179 (S): CA 58.892 58.892 59.770 -0.878 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.286 -0.946 RESID 180 (Q): CA 55.953 55.953 55.760 0.193 RESID 180 (Q): H 7.598 7.598 7.257 0.341 RESID 181 (L): N 119.508 119.508 121.451 -1.943 RESID 181 (L): CA 55.136 55.136 55.257 -0.120 RESID 181 (L): H 7.652 7.652 7.485 0.167 RESID 182 (K): N 128.519 128.519 125.109 3.410 RESID 182 (K): CA 58.640 58.640 58.048 0.591 RESID 182 (K): H 9.088 9.088 8.713 0.375 RESID 183 (G): N 113.965 113.965 114.958 -0.993 RESID 183 (G): CA 44.902 44.902 45.390 -0.488 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.301 -0.474 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.552 -6.899 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.445 0.253 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.083 -1.284 RESID 187 (L): CA 54.130 54.130 53.762 0.368 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.055 -1.803 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.401 0.352 RESID 189 (T): N 118.939 118.939 117.782 1.157 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.277 -0.696 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.684 -3.884 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.855 -0.846 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.264 -0.345 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.993 -3.695 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.170 -1.344 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.442 -4.614 RESID 199 (L): CA 51.380 51.380 52.110 -0.730 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 63.694 -0.167 RESID 201 (G): N 108.409 108.409 107.889 0.520 RESID 201 (G): CA 44.297 44.297 45.163 -0.866 RESID 201 (G): H 8.370 8.370 8.251 0.119 RESID 202 (V): N 120.044 120.044 118.702 1.342 RESID 202 (V): CA 61.298 61.298 60.877 0.421 RESID 202 (V): H 8.050 8.050 8.097 -0.047 RESID 203 (K): N 124.891 124.891 126.836 -1.945 RESID 203 (K): CA 55.636 55.636 55.836 -0.199 RESID 203 (K): H 8.350 8.350 8.555 -0.205 RESID 204 (S): N 117.895 117.895 118.858 -0.963 RESID 204 (S): CA 57.849 57.849 58.739 -0.890 RESID 204 (S): H 8.375 8.375 7.910 0.465 RESID 205 (E): N 123.136 123.136 120.091 3.045 RESID 205 (E): CA 56.237 56.237 56.023 0.214 RESID 205 (E): H 8.516 8.516 8.277 0.239 RESID 206 (G): N 109.546 109.546 109.441 0.105 RESID 206 (G): CA 44.867 44.867 45.200 -0.333 RESID 206 (G): H 8.378 8.378 8.492 -0.114 RESID 207 (K): N 120.795 120.795 118.564 2.231 RESID 207 (K): CA 55.675 55.675 56.755 -1.080 RESID 207 (K): H 8.120 8.120 7.927 0.193 RESID 208 (R): N 122.719 122.719 120.161 2.558 RESID 208 (R): CA 55.610 55.610 56.599 -0.989 RESID 208 (R): H 8.403 8.403 8.325 0.078 RESID 209 (K): N 122.771 122.771 122.304 0.467 RESID 209 (K): CA 56.294 56.294 55.866 0.428 RESID 209 (K): H 8.344 8.344 8.124 0.220 RESID 210 (G): N 110.488 110.488 111.233 -0.745 RESID 210 (G): CA 45.060 45.060 44.916 0.144 RESID 210 (G): H 8.587 8.587 8.466 0.121 RESID 211 (D): N 120.011 120.011 118.330 1.681 RESID 211 (D): CA 53.933 53.933 53.527 0.406 RESID 211 (D): H 8.192 8.192 8.002 0.190 RESID 212 (E): N 120.328 120.328 121.351 -1.023 RESID 212 (E): CA 56.435 56.435 56.065 0.370 RESID 212 (E): H 8.386 8.386 8.757 -0.371 RESID 213 (V): N 119.504 119.504 118.832 0.672 RESID 213 (V): CA 61.539 61.539 63.197 -1.658 RESID 213 (V): H 8.070 8.070 8.142 -0.072 N HA C CA CB H RESID 4 (S): 0.335 ----- ----- -0.258 ----- 0.536 RESID 5 (S): -4.821 ----- ----- -0.736 ----- -0.285 RESID 6 (D): -1.991 ----- ----- 0.172 ----- -0.359 RESID 7 (K): 0.067 ----- ----- -0.538 ----- 0.510 RESID 8 (L): 0.910 ----- ----- 0.328 ----- 0.023 RESID 9 (Y): -5.321 ----- ----- -2.149 ----- -0.744 RESID 10 (R): 0.271 ----- ----- -0.677 ----- -0.539 RESID 11 (V): -1.864 ----- ----- -1.555 ----- 0.099 RESID 12 (E): -4.955 ----- ----- -0.522 ----- 0.021 RESID 13 (Y): -1.894 ----- ----- -0.633 ----- -0.563 RESID 14 (A): -1.771 ----- ----- 0.869 ----- 0.642 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.952 RESID 16 (S): 3.788 ----- ----- 0.037 ----- 0.311 RESID 17 (G): 2.293 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.667 ----- ----- -0.103 ----- 0.899 RESID 19 (A): 0.962 ----- ----- -0.513 ----- 0.705 RESID 20 (S): -1.275 ----- ----- 0.077 ----- 0.288 RESID 21 (C): 0.052 ----- ----- -1.770 ----- -0.678 RESID 22 (K): -1.027 ----- ----- -1.711 ----- 0.404 RESID 23 (K): 2.079 ----- ----- -0.978 ----- 1.079 RESID 24 (C): 0.095 ----- ----- 0.935 ----- 0.020 RESID 25 (S): 2.139 ----- ----- 0.821 ----- -0.181 RESID 26 (E): -1.877 ----- ----- -1.634 ----- 0.694 RESID 27 (S): 0.534 ----- ----- 0.045 ----- 0.058 RESID 28 (I): 3.051 ----- ----- -0.492 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.661 ----- ----- -0.186 ----- 0.423 RESID 31 (D): 0.000 ----- ----- 1.102 ----- 0.215 RESID 32 (S): 1.072 ----- ----- 0.072 ----- 0.135 RESID 33 (L): -2.439 ----- ----- 0.374 ----- 0.096 RESID 34 (R): 0.115 ----- ----- -0.591 ----- 0.481 RESID 35 (M): -0.744 ----- ----- -1.395 ----- -0.141 RESID 36 (A): 1.403 ----- ----- -0.798 ----- 0.603 RESID 37 (I): -6.461 ----- ----- 0.051 ----- -0.238 RESID 38 (M): -4.555 ----- ----- -3.810 ----- -0.336 RESID 39 (V): -0.595 ----- ----- -1.532 ----- 0.863 RESID 40 (Q): -2.410 ----- ----- -0.475 ----- -0.227 RESID 42 (P): ----- ----- ----- -1.677 ----- ----- RESID 43 (M): -0.302 ----- ----- -0.318 ----- 0.352 RESID 44 (F): 1.620 ----- ----- -1.051 ----- -0.001 RESID 45 (D): -3.810 ----- ----- -1.545 ----- -0.249 RESID 46 (G): -1.035 ----- ----- -0.773 ----- -0.469 RESID 47 (K): -4.309 ----- ----- -1.306 ----- -0.239 RESID 48 (V): -3.126 ----- ----- -2.338 ----- 0.139 RESID 49 (P): ----- ----- ----- 0.184 ----- ----- RESID 50 (H): 1.209 ----- ----- -1.211 ----- 1.053 RESID 51 (W): -2.957 ----- ----- 0.314 ----- 0.576 RESID 52 (Y): -1.485 ----- ----- -1.332 ----- 0.107 RESID 53 (H): -1.935 ----- ----- 1.448 ----- 0.418 RESID 54 (F): -1.278 ----- ----- 0.979 ----- 0.206 RESID 55 (S): -5.982 ----- ----- -0.460 ----- 0.519 RESID 56 (C): -1.836 ----- ----- 0.525 ----- -1.287 RESID 57 (F): -3.885 ----- ----- -0.699 ----- -0.123 RESID 58 (W): 0.648 ----- ----- -1.529 ----- -1.005 RESID 59 (K): -0.779 ----- ----- -1.176 ----- -0.020 RESID 60 (V): -3.029 ----- ----- -0.460 ----- -0.274 RESID 61 (G): -1.206 ----- ----- 0.838 ----- 0.107 RESID 62 (H): -1.680 ----- ----- -0.092 ----- 0.369 RESID 63 (S): -0.804 ----- ----- -0.693 ----- -0.186 RESID 64 (I): 3.454 ----- ----- -0.941 ----- -0.012 RESID 65 (R): -0.938 ----- ----- -0.164 ----- 0.159 RESID 66 (H): -1.248 ----- ----- -0.923 ----- 0.968 RESID 67 (P): ----- ----- ----- -0.089 ----- ----- RESID 68 (D): -5.864 ----- ----- -1.548 ----- 0.159 RESID 69 (V): 1.056 ----- ----- -1.610 ----- -0.046 RESID 70 (E): -3.773 ----- ----- -0.316 ----- -0.074 RESID 71 (V): -1.869 ----- ----- -0.801 ----- -0.101 RESID 72 (D): 2.776 ----- ----- 0.501 ----- 0.067 RESID 73 (G): -0.556 ----- ----- -1.219 ----- -0.083 RESID 74 (F): -0.615 ----- ----- 0.483 ----- -0.054 RESID 75 (S): -3.532 ----- ----- -0.483 ----- -0.155 RESID 76 (E): -1.135 ----- ----- -0.310 ----- -0.128 RESID 77 (L): -1.689 ----- ----- -0.929 ----- -0.229 RESID 78 (R): -0.735 ----- ----- 0.359 ----- 0.190 RESID 79 (W): -0.149 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.347 ----- ----- -0.701 ----- 0.294 RESID 81 (D): -0.963 ----- ----- -0.317 ----- -0.487 RESID 82 (Q): 2.138 ----- ----- 0.443 ----- 0.368 RESID 83 (Q): -3.950 ----- ----- -0.779 ----- -0.244 RESID 84 (K): -1.377 ----- ----- -0.720 ----- -0.546 RESID 85 (V): 2.058 ----- ----- -0.601 ----- 0.286 RESID 86 (K): -2.255 ----- ----- 0.062 ----- 0.248 RESID 87 (K): -1.554 ----- ----- -1.080 ----- 0.355 RESID 88 (T): 0.136 ----- ----- 0.197 ----- -0.259 RESID 89 (A): 1.734 ----- ----- 0.009 ----- 0.244 RESID 90 (E): -1.555 ----- ----- -0.304 ----- 0.237 RESID 91 (A): -1.541 ----- ----- -0.630 ----- -0.364 RESID 92 (G): -0.641 ----- ----- 0.920 ----- -0.062 RESID 93 (G): 0.050 ----- ----- -0.032 ----- -0.543 RESID 94 (V): -0.478 ----- ----- -0.752 ----- -0.632 RESID 95 (T): 1.698 ----- ----- -1.687 ----- -0.094 RESID 96 (G): 1.379 ----- ----- 0.439 ----- 0.460 RESID 97 (K): -1.611 ----- ----- 0.252 ----- -0.171 RESID 98 (G): -2.621 ----- ----- -0.471 ----- -0.014 RESID 99 (Q): 0.367 ----- ----- 0.585 ----- 0.217 RESID 100 (D): 1.196 ----- ----- -0.568 ----- 0.033 RESID 101 (G): 1.549 ----- ----- 0.202 ----- 0.278 RESID 102 (I): -2.460 ----- ----- -0.315 ----- -0.036 RESID 103 (G): -1.289 ----- ----- -0.348 ----- 0.099 RESID 104 (S): 0.327 ----- ----- -0.491 ----- -0.051 RESID 105 (K): -1.372 ----- ----- -1.304 ----- 0.349 RESID 106 (A): -3.213 ----- ----- 0.635 ----- -0.160 RESID 107 (E): -3.027 ----- ----- -0.372 ----- -0.219 RESID 108 (K): 0.264 ----- ----- 1.116 ----- 0.162 RESID 109 (T): -3.067 ----- ----- 0.621 ----- -0.409 RESID 110 (L): -0.411 ----- ----- -0.982 ----- 0.696 RESID 111 (G): -1.265 ----- ----- 0.553 ----- -0.213 RESID 112 (D): -3.367 ----- ----- -0.621 ----- 0.512 RESID 113 (F): -2.634 ----- ----- -0.271 ----- -0.349 RESID 114 (A): -0.965 ----- ----- 0.151 ----- -0.411 RESID 115 (A): -4.044 ----- ----- -0.558 ----- 0.078 RESID 116 (E): -6.241 ----- ----- -0.600 ----- 0.347 RESID 117 (Y): -2.838 ----- ----- -0.349 ----- -0.507 RESID 118 (A): -1.745 ----- ----- 0.584 ----- 0.593 RESID 119 (K): -2.287 ----- ----- -0.506 ----- -1.989 RESID 120 (S): 3.881 ----- ----- -0.283 ----- 0.167 RESID 122 (R): -4.600 ----- ----- 0.147 ----- 1.113 RESID 123 (S): 3.776 ----- ----- -0.294 ----- 1.757 RESID 124 (T): 3.660 ----- ----- -0.153 ----- 0.790 RESID 125 (C): -0.067 ----- ----- -1.393 ----- -0.228 RESID 126 (K): 0.778 ----- ----- -1.356 ----- 0.626 RESID 127 (G): 4.141 ----- ----- -0.484 ----- 1.491 RESID 128 (C): 2.055 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.140 ----- ----- -0.108 ----- -0.077 RESID 130 (E): -0.920 ----- ----- -1.165 ----- 0.826 RESID 131 (K): -3.272 ----- ----- -0.870 ----- 0.011 RESID 132 (I): -2.433 ----- ----- -0.527 ----- 0.150 RESID 133 (E): 1.744 ----- ----- 1.084 ----- 0.158 RESID 134 (K): -1.223 ----- ----- -0.133 ----- -0.325 RESID 135 (G): -1.336 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.687 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.454 ----- ----- 0.478 ----- 0.124 RESID 138 (R): -3.111 ----- ----- -0.990 ----- 0.375 RESID 139 (L): -0.148 ----- ----- -0.721 ----- 0.179 RESID 140 (S): 3.113 ----- ----- -2.708 ----- 0.543 RESID 141 (K): -5.555 ----- ----- 0.544 ----- -0.268 RESID 142 (K): 0.972 ----- ----- -3.096 ----- -0.101 RESID 143 (M): -3.452 ----- ----- 0.282 ----- 0.194 RESID 144 (V): -0.470 ----- ----- 0.843 ----- -0.379 RESID 145 (D): 4.205 ----- ----- -1.173 ----- 1.222 RESID 146 (P): ----- -0.143 ----- -0.403 ----- ----- RESID 147 (E): -2.081 ----- ----- -0.448 ----- 0.018 RESID 148 (K): -1.703 ----- ----- 0.225 ----- 0.383 RESID 149 (P): ----- -0.128 ----- 0.306 ----- ----- RESID 150 (Q): 3.933 ----- ----- -0.807 ----- 0.919 RESID 151 (L): -0.322 ----- ----- -1.435 ----- -0.299 RESID 152 (G): -0.894 ----- ----- -0.390 ----- 0.005 RESID 153 (M): -0.940 ----- ----- -0.489 ----- -0.119 RESID 154 (I): -3.628 ----- ----- -0.464 ----- -0.553 RESID 155 (D): -9.197 ----- ----- 1.257 ----- -0.615 RESID 156 (R): -0.686 ----- ----- -0.336 ----- -0.347 RESID 157 (W): -3.525 ----- ----- 0.336 ----- 0.282 RESID 158 (Y): 0.052 ----- ----- -1.477 ----- 0.657 RESID 159 (H): -0.808 ----- ----- 1.900 ----- 1.262 RESID 160 (P): ----- -0.103 ----- 1.413 ----- ----- RESID 161 (G): -5.465 ----- ----- -0.621 ----- 0.592 RESID 162 (C): 0.582 ----- ----- -0.130 ----- -1.032 RESID 163 (F): 2.815 ----- ----- -0.934 ----- 0.019 RESID 164 (V): -3.734 ----- ----- 0.070 ----- -0.129 RESID 165 (K): -1.247 ----- ----- -0.585 ----- -0.453 RESID 166 (N): -0.083 ----- ----- -0.047 ----- -0.247 RESID 167 (R): -0.940 ----- ----- 0.357 ----- -0.391 RESID 168 (E): -1.013 ----- ----- -0.398 ----- -0.131 RESID 169 (E): 2.654 ----- ----- 0.585 ----- -0.107 RESID 170 (L): -0.397 ----- ----- 0.176 ----- 0.093 RESID 171 (G): 0.209 ----- ----- -0.332 ----- 0.019 RESID 172 (F): 2.431 ----- ----- 1.664 ----- -0.059 RESID 173 (R): 1.555 ----- ----- -0.843 ----- -1.654 RESID 174 (P): ----- -0.330 ----- -0.086 ----- ----- RESID 175 (E): -4.343 ----- ----- -0.168 ----- 0.392 RESID 176 (Y): 3.229 ----- ----- -5.755 ----- 0.457 RESID 177 (S): -4.287 ----- ----- -0.622 ----- -1.497 RESID 178 (A): -2.451 ----- ----- -1.401 ----- -0.095 RESID 179 (S): -4.712 ----- ----- -0.878 ----- -0.767 RESID 180 (Q): -0.946 ----- ----- 0.193 ----- 0.341 RESID 181 (L): -1.943 ----- ----- -0.120 ----- 0.167 RESID 182 (K): 3.410 ----- ----- 0.591 ----- 0.375 RESID 183 (G): -0.993 ----- ----- -0.488 ----- 0.221 RESID 184 (F): -0.474 ----- ----- -0.380 ----- -0.018 RESID 185 (S): -6.899 ----- ----- -0.834 ----- -0.446 RESID 186 (L): -1.148 ----- ----- 0.253 ----- 0.013 RESID 187 (L): -1.284 ----- ----- 0.368 ----- -0.149 RESID 188 (A): -1.803 ----- ----- -0.395 ----- 0.352 RESID 189 (T): 1.157 ----- ----- -0.268 ----- 0.314 RESID 190 (E): -1.770 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.696 ----- ----- -0.297 ----- -0.637 RESID 192 (K): 0.821 ----- ----- 0.375 ----- 0.344 RESID 193 (E): -3.884 ----- ----- -0.863 ----- 0.076 RESID 194 (A): -0.704 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.846 ----- ----- -0.590 ----- 0.360 RESID 196 (K): -0.345 ----- ----- -0.155 ----- 0.258 RESID 197 (K): -3.695 ----- ----- -0.928 ----- -0.508 RESID 198 (Q): -1.344 ----- ----- 0.027 ----- -0.377 RESID 199 (L): -4.614 ----- ----- -0.730 ----- -0.263 RESID 200 (P): ----- ----- ----- -0.167 ----- ----- RESID 201 (G): 0.520 ----- ----- -0.866 ----- 0.119 RESID 202 (V): 1.342 ----- ----- 0.421 ----- -0.047 RESID 203 (K): -1.945 ----- ----- -0.199 ----- -0.205 RESID 204 (S): -0.963 ----- ----- -0.890 ----- 0.465 RESID 205 (E): 3.045 ----- ----- 0.214 ----- 0.239 RESID 206 (G): 0.105 ----- ----- -0.333 ----- -0.114 RESID 207 (K): 2.231 ----- ----- -1.080 ----- 0.193 RESID 208 (R): 2.558 ----- ----- -0.989 ----- 0.078 RESID 209 (K): 0.467 ----- ----- 0.428 ----- 0.220 RESID 210 (G): -0.745 ----- ----- 0.144 ----- 0.121 RESID 211 (D): 1.681 ----- ----- 0.406 ----- 0.190 RESID 212 (E): -1.023 ----- ----- 0.370 ----- -0.371 RESID 213 (V): 0.672 ----- ----- -1.658 ----- -0.072 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 199 Average Difference: 0.921 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 4 Average Difference: 0.176 +/- 0.104 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 209 Average Difference: 0.381 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 199 Average Difference: -0.044 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.830 -0.781 RESID 4 (S): N 117.200 117.200 119.556 -2.356 RESID 4 (S): CA 58.033 58.033 59.074 -1.041 RESID 4 (S): H 8.517 8.517 8.918 -0.401 RESID 5 (S): N 117.200 117.200 116.904 0.296 RESID 5 (S): CA 57.862 57.862 58.180 -0.318 RESID 5 (S): H 8.360 8.360 8.574 -0.214 RESID 6 (D): N 122.367 122.367 122.549 -0.182 RESID 6 (D): CA 53.834 53.834 54.522 -0.688 RESID 6 (D): H 8.319 8.319 8.500 -0.181 RESID 7 (K): N 120.499 120.499 119.381 1.118 RESID 7 (K): CA 55.812 55.812 56.066 -0.254 RESID 7 (K): H 8.147 8.147 7.658 0.489 RESID 8 (L): N 123.053 123.053 121.592 1.461 RESID 8 (L): CA 55.461 55.461 54.968 0.493 RESID 8 (L): H 8.763 8.763 8.665 0.098 RESID 9 (Y): N 110.539 110.539 115.883 -5.344 RESID 9 (Y): CA 53.925 53.925 56.017 -2.092 RESID 9 (Y): H 6.704 6.704 7.447 -0.743 RESID 10 (R): N 120.781 120.781 120.513 0.268 RESID 10 (R): CA 54.084 54.084 54.758 -0.674 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.664 -1.870 RESID 11 (V): CA 58.094 58.094 59.648 -1.554 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.764 -0.523 RESID 12 (E): H 8.395 8.395 8.374 0.021 RESID 13 (Y): N 118.383 118.383 120.287 -1.904 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.347 -1.765 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.011 3.783 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.696 2.282 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.278 -0.098 RESID 18 (R): H 8.473 8.473 7.580 0.893 RESID 19 (A): N 123.894 123.894 122.939 0.955 RESID 19 (A): CA 51.704 51.704 52.220 -0.516 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.965 -1.273 RESID 20 (S): CA 56.681 56.681 56.605 0.076 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.197 0.076 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.054 -0.867 RESID 22 (K): CA 55.880 55.880 57.432 -1.552 RESID 22 (K): H 8.556 8.556 8.180 0.376 RESID 23 (K): N 121.212 121.212 119.125 2.087 RESID 23 (K): CA 57.076 57.076 58.052 -0.976 RESID 23 (K): H 8.954 8.954 7.875 1.079 RESID 24 (C): N 116.990 116.990 116.897 0.093 RESID 24 (C): CA 58.788 58.788 57.854 0.934 RESID 24 (C): H 8.159 8.159 8.140 0.019 RESID 25 (S): N 116.069 116.069 113.927 2.142 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.260 -0.181 RESID 26 (E): N 120.600 120.600 122.480 -1.880 RESID 26 (E): CA 55.136 55.136 56.774 -1.638 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.775 0.545 RESID 27 (S): CA 58.834 58.834 58.789 0.044 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.549 3.046 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.412 1.651 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.012 0.008 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.688 1.058 RESID 32 (S): CA 58.427 58.427 58.362 0.065 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.545 -2.448 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.087 -0.592 RESID 34 (R): H 9.076 9.076 8.596 0.480 RESID 35 (M): N 118.607 118.607 119.346 -0.739 RESID 35 (M): CA 53.003 53.003 54.395 -1.392 RESID 35 (M): H 8.521 8.521 8.659 -0.138 RESID 36 (A): N 123.494 123.494 122.108 1.386 RESID 36 (A): CA 49.299 49.299 50.023 -0.724 RESID 36 (A): H 9.440 9.440 8.804 0.636 RESID 37 (I): N 116.136 116.136 121.970 -5.834 RESID 37 (I): CA 59.805 59.805 59.722 0.083 RESID 37 (I): H 7.849 7.849 8.034 -0.185 RESID 38 (M): N 125.094 125.094 129.137 -4.043 RESID 38 (M): CA 52.292 52.292 55.050 -2.758 RESID 38 (M): H 8.242 8.242 8.519 -0.277 RESID 39 (V): N 121.400 121.400 117.557 3.843 RESID 39 (V): CA 59.383 59.383 59.893 -0.510 RESID 39 (V): H 8.523 8.523 8.118 0.405 RESID 40 (Q): N 123.935 123.935 125.442 -1.507 RESID 40 (Q): CA 55.578 55.578 56.054 -0.476 RESID 40 (Q): H 8.402 8.402 8.547 -0.145 RESID 42 (P): CA 62.881 62.881 64.588 -1.707 RESID 43 (M): N 116.094 116.094 116.048 0.046 RESID 43 (M): CA 55.596 55.596 56.103 -0.507 RESID 43 (M): H 8.014 8.014 7.787 0.227 RESID 44 (F): N 115.285 115.285 115.229 0.056 RESID 44 (F): CA 54.826 54.826 55.287 -0.461 RESID 44 (F): H 7.038 7.038 7.044 -0.006 RESID 45 (D): N 118.794 118.794 121.120 -2.326 RESID 45 (D): CA 53.162 53.162 54.537 -1.375 RESID 45 (D): H 8.373 8.373 8.606 -0.233 RESID 46 (G): N 110.990 110.990 108.614 2.376 RESID 46 (G): CA 44.234 44.234 44.901 -0.667 RESID 46 (G): H 7.382 7.382 8.139 -0.757 RESID 47 (K): N 116.894 116.894 121.673 -4.779 RESID 47 (K): CA 54.030 54.030 55.132 -1.102 RESID 47 (K): H 8.049 8.049 8.339 -0.290 RESID 48 (V): N 116.436 116.436 124.296 -7.860 RESID 48 (V): CA 56.703 56.703 58.445 -1.742 RESID 48 (V): H 8.920 8.920 8.819 0.101 RESID 49 (P): CA 61.596 61.596 61.354 0.242 RESID 50 (H): N 124.294 124.294 123.066 1.228 RESID 50 (H): CA 53.907 53.907 55.082 -1.175 RESID 50 (H): H 8.678 8.678 7.632 1.046 RESID 51 (W): N 121.479 121.479 124.449 -2.970 RESID 51 (W): CA 57.129 57.129 56.820 0.309 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.666 -1.503 RESID 52 (Y): CA 56.066 56.066 57.391 -1.325 RESID 52 (Y): H 9.313 9.313 9.205 0.108 RESID 53 (H): N 118.763 118.763 120.705 -1.942 RESID 53 (H): CA 59.604 59.604 58.155 1.449 RESID 53 (H): H 8.838 8.838 8.423 0.415 RESID 54 (F): N 123.038 123.038 124.318 -1.280 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.964 -5.986 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.574 -1.835 RESID 56 (C): CA 62.790 62.790 62.264 0.526 RESID 56 (C): H 7.016 7.016 8.304 -1.288 RESID 57 (F): N 117.761 117.761 121.699 -3.938 RESID 57 (F): CA 60.929 60.929 61.565 -0.636 RESID 57 (F): H 8.017 8.017 8.160 -0.143 RESID 58 (W): N 114.702 114.702 114.137 0.565 RESID 58 (W): CA 56.453 56.453 58.089 -1.635 RESID 58 (W): H 6.496 6.496 7.494 -0.998 RESID 59 (K): N 117.393 117.393 118.417 -1.024 RESID 59 (K): CA 56.514 56.514 57.706 -1.192 RESID 59 (K): H 7.539 7.539 7.566 -0.027 RESID 60 (V): N 114.682 114.682 117.690 -3.008 RESID 60 (V): CA 62.105 62.105 62.507 -0.402 RESID 60 (V): H 7.072 7.072 7.341 -0.269 RESID 61 (G): N 105.827 105.827 106.333 -0.506 RESID 61 (G): CA 45.394 45.394 44.658 0.736 RESID 61 (G): H 7.428 7.428 7.355 0.073 RESID 62 (H): N 119.294 119.294 119.657 -0.363 RESID 62 (H): CA 55.540 55.540 56.138 -0.598 RESID 62 (H): H 7.560 7.560 7.315 0.245 RESID 63 (S): N 116.800 116.800 117.787 -0.987 RESID 63 (S): CA 57.052 57.052 57.578 -0.526 RESID 63 (S): H 8.374 8.374 8.563 -0.189 RESID 64 (I): N 125.724 125.724 122.443 3.281 RESID 64 (I): CA 60.192 60.192 61.023 -0.831 RESID 64 (I): H 8.765 8.765 8.768 -0.003 RESID 65 (R): N 126.352 126.352 126.046 0.306 RESID 65 (R): CA 56.787 56.787 56.559 0.228 RESID 65 (R): H 8.989 8.989 8.934 0.055 RESID 66 (H): N 115.852 115.852 116.857 -1.005 RESID 66 (H): CA 51.801 51.801 52.630 -0.829 RESID 66 (H): H 8.828 8.828 7.850 0.978 RESID 67 (P): CA 65.218 65.218 65.310 -0.092 RESID 68 (D): N 110.757 110.757 116.405 -5.648 RESID 68 (D): CA 54.924 54.924 56.423 -1.499 RESID 68 (D): H 8.534 8.534 8.345 0.189 RESID 69 (V): N 114.622 114.622 113.492 1.130 RESID 69 (V): CA 62.228 62.228 63.763 -1.535 RESID 69 (V): H 7.165 7.165 7.260 -0.095 RESID 70 (E): N 115.759 115.759 119.878 -4.119 RESID 70 (E): CA 57.436 57.436 57.835 -0.399 RESID 70 (E): H 7.841 7.841 7.967 -0.126 RESID 71 (V): N 117.015 117.015 118.860 -1.845 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.910 -0.103 RESID 72 (D): N 131.432 131.432 128.662 2.770 RESID 72 (D): CA 55.707 55.707 55.207 0.500 RESID 72 (D): H 9.015 9.015 8.947 0.069 RESID 73 (G): N 112.946 112.946 113.515 -0.569 RESID 73 (G): CA 44.920 44.920 46.130 -1.210 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.157 -0.624 RESID 74 (F): CA 62.193 62.193 61.705 0.488 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.685 -3.531 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.932 -1.697 RESID 77 (L): CA 53.829 53.829 54.756 -0.927 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.752 -0.746 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.717 -0.153 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.832 -0.347 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.141 2.135 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.998 2.055 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.241 0.071 RESID 86 (K): H 8.280 8.280 8.029 0.251 RESID 87 (K): N 117.522 117.522 118.911 -1.389 RESID 87 (K): CA 58.507 58.507 59.818 -1.311 RESID 87 (K): H 8.643 8.643 8.315 0.328 RESID 88 (T): N 116.017 116.017 115.538 0.479 RESID 88 (T): CA 66.081 66.081 65.618 0.464 RESID 88 (T): H 7.837 7.837 8.124 -0.287 RESID 89 (A): N 123.210 123.210 122.276 0.934 RESID 89 (A): CA 54.197 54.197 54.547 -0.350 RESID 89 (A): H 7.830 7.830 7.705 0.125 RESID 90 (E): N 116.765 116.765 119.273 -2.508 RESID 90 (E): CA 57.866 57.866 58.006 -0.140 RESID 90 (E): H 7.712 7.712 7.473 0.239 RESID 91 (A): N 120.568 120.568 121.684 -1.116 RESID 91 (A): CA 52.512 52.512 52.599 -0.087 RESID 91 (A): H 7.473 7.473 7.800 -0.327 RESID 92 (G): N 106.372 106.372 107.784 -1.412 RESID 92 (G): CA 45.200 45.200 45.526 -0.326 RESID 92 (G): H 7.896 7.896 8.994 -1.098 RESID 93 (G): N 106.355 106.355 108.385 -2.030 RESID 93 (G): CA 44.404 44.404 44.919 -0.515 RESID 93 (G): H 7.772 7.772 8.015 -0.243 RESID 94 (V): N 118.147 118.147 120.396 -2.249 RESID 94 (V): CA 61.921 61.921 62.764 -0.843 RESID 94 (V): H 7.838 7.838 7.996 -0.158 RESID 95 (T): N 116.905 116.905 115.993 0.912 RESID 95 (T): CA 61.544 61.544 61.878 -0.334 RESID 95 (T): H 8.147 8.147 7.725 0.422 RESID 96 (G): N 110.815 110.815 111.031 -0.216 RESID 96 (G): CA 44.858 44.858 45.043 -0.185 RESID 96 (G): H 8.318 8.318 8.097 0.221 RESID 97 (K): N 120.781 120.781 122.309 -1.528 RESID 97 (K): CA 55.966 55.966 55.531 0.435 RESID 97 (K): H 8.245 8.245 8.278 -0.033 RESID 98 (G): N 109.911 109.911 110.988 -1.077 RESID 98 (G): CA 45.016 45.016 45.615 -0.599 RESID 98 (G): H 8.485 8.485 8.475 0.010 RESID 99 (Q): N 119.745 119.745 119.594 0.151 RESID 99 (Q): CA 55.478 55.478 55.034 0.444 RESID 99 (Q): H 8.291 8.291 7.937 0.354 RESID 100 (D): N 120.767 120.767 120.121 0.646 RESID 100 (D): CA 54.258 54.258 54.860 -0.602 RESID 100 (D): H 8.372 8.372 8.478 -0.106 RESID 101 (G): N 108.642 108.642 111.590 -2.948 RESID 101 (G): CA 45.087 45.087 45.488 -0.401 RESID 101 (G): H 8.273 8.273 8.344 -0.071 RESID 102 (I): N 119.653 119.653 117.988 1.665 RESID 102 (I): CA 61.114 61.114 60.098 1.016 RESID 102 (I): H 7.990 7.990 7.795 0.195 RESID 103 (G): N 112.288 112.288 111.842 0.446 RESID 103 (G): CA 44.990 44.990 46.011 -1.021 RESID 103 (G): H 8.517 8.517 8.587 -0.070 RESID 104 (S): N 115.552 115.552 115.045 0.507 RESID 104 (S): CA 58.120 58.120 59.061 -0.941 RESID 104 (S): H 8.163 8.163 8.164 -0.001 RESID 105 (K): N 122.601 122.601 122.119 0.482 RESID 105 (K): CA 56.058 56.058 55.517 0.541 RESID 105 (K): H 8.337 8.337 7.654 0.683 RESID 106 (A): N 124.219 124.219 128.035 -3.816 RESID 106 (A): CA 52.213 52.213 53.445 -1.232 RESID 106 (A): H 8.153 8.153 8.535 -0.382 RESID 107 (E): N 119.472 119.472 119.305 0.167 RESID 107 (E): CA 55.794 55.794 56.390 -0.596 RESID 107 (E): H 8.239 8.239 8.297 -0.058 RESID 108 (K): N 123.677 123.677 120.750 2.927 RESID 108 (K): CA 56.383 56.383 57.385 -1.002 RESID 108 (K): H 8.605 8.605 8.595 0.010 RESID 109 (T): N 115.958 115.958 111.703 4.255 RESID 109 (T): CA 62.041 62.041 60.720 1.321 RESID 109 (T): H 8.021 8.021 7.476 0.545 RESID 110 (L): N 127.056 127.056 125.816 1.240 RESID 110 (L): CA 54.258 54.258 55.013 -0.755 RESID 110 (L): H 8.920 8.920 8.300 0.620 RESID 111 (G): N 106.863 106.863 108.581 -1.718 RESID 111 (G): CA 45.622 45.622 45.313 0.309 RESID 111 (G): H 8.418 8.418 8.542 -0.124 RESID 112 (D): N 115.365 115.365 118.650 -3.285 RESID 112 (D): CA 53.565 53.565 53.800 -0.235 RESID 112 (D): H 8.680 8.680 8.191 0.489 RESID 113 (F): N 115.749 115.749 117.685 -1.936 RESID 113 (F): CA 56.112 56.112 56.191 -0.079 RESID 113 (F): H 7.232 7.232 7.576 -0.344 RESID 114 (A): N 123.603 123.603 124.530 -0.927 RESID 114 (A): CA 50.537 50.537 50.373 0.164 RESID 114 (A): H 8.392 8.392 8.796 -0.404 RESID 115 (A): N 118.473 118.473 122.537 -4.064 RESID 115 (A): CA 50.203 50.203 50.756 -0.553 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.093 -6.246 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.140 -2.841 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.345 -1.759 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.597 -4.603 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.223 3.771 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.737 3.657 RESID 124 (T): CA 61.652 61.652 61.800 -0.148 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.563 -0.061 RESID 125 (C): CA 57.197 57.197 58.593 -1.396 RESID 125 (C): H 8.332 8.332 8.557 -0.225 RESID 126 (K): N 128.394 128.394 127.615 0.779 RESID 126 (K): CA 55.136 55.136 56.503 -1.367 RESID 126 (K): H 8.638 8.638 8.011 0.627 RESID 127 (G): N 111.594 111.594 107.456 4.138 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.443 -0.147 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.748 -3.276 RESID 131 (K): CA 56.014 56.014 56.890 -0.876 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.675 -2.434 RESID 132 (I): CA 60.376 60.376 60.898 -0.522 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.119 1.079 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.439 -1.228 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.076 -0.440 RESID 137 (V): CA 64.089 64.089 63.604 0.485 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.583 -3.113 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.756 -0.141 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.620 3.146 RESID 140 (S): CA 54.504 54.504 57.184 -2.680 RESID 140 (S): H 9.278 9.278 8.730 0.548 RESID 141 (K): N 118.714 118.714 124.230 -5.516 RESID 141 (K): CA 54.680 54.680 54.264 0.416 RESID 141 (K): H 7.840 7.840 8.119 -0.279 RESID 142 (K): N 126.494 126.494 125.409 1.085 RESID 142 (K): CA 54.522 54.522 57.539 -3.017 RESID 142 (K): H 8.063 8.063 8.261 -0.198 RESID 143 (M): N 119.894 119.894 123.495 -3.601 RESID 143 (M): CA 54.675 54.675 54.574 0.101 RESID 143 (M): H 8.804 8.804 8.648 0.156 RESID 144 (V): N 122.028 122.028 122.053 -0.025 RESID 144 (V): CA 61.645 61.645 60.344 1.301 RESID 144 (V): H 8.193 8.193 8.562 -0.369 RESID 145 (D): N 131.694 131.694 127.622 4.072 RESID 145 (D): CA 50.326 50.326 51.645 -1.319 RESID 145 (D): H 9.811 9.811 8.544 1.267 RESID 146 (P): HA 4.108 4.108 4.237 -0.129 RESID 146 (P): CA 64.107 64.107 64.599 -0.492 RESID 147 (E): N 115.294 115.294 116.674 -1.380 RESID 147 (E): CA 56.541 56.541 57.460 -0.919 RESID 147 (E): H 8.320 8.320 8.298 0.022 RESID 148 (K): N 117.929 117.929 118.704 -0.775 RESID 148 (K): CA 53.097 53.097 53.161 -0.064 RESID 148 (K): H 7.660 7.660 7.330 0.330 RESID 149 (P): HA 4.233 4.233 4.394 -0.161 RESID 149 (P): CA 64.886 64.886 64.599 0.287 RESID 150 (Q): N 119.531 119.531 115.792 3.739 RESID 150 (Q): CA 56.883 56.883 57.662 -0.779 RESID 150 (Q): H 9.378 9.378 8.324 1.054 RESID 151 (L): N 117.441 117.441 117.664 -0.223 RESID 151 (L): CA 54.333 54.333 55.449 -1.116 RESID 151 (L): H 7.142 7.142 7.418 -0.276 RESID 152 (G): N 103.991 103.991 105.246 -1.255 RESID 152 (G): CA 44.272 44.272 44.726 -0.454 RESID 152 (G): H 7.441 7.441 7.446 -0.005 RESID 153 (M): N 120.094 120.094 120.386 -0.292 RESID 153 (M): CA 55.456 55.456 56.221 -0.765 RESID 153 (M): H 8.224 8.224 8.262 -0.038 RESID 154 (I): N 121.419 121.419 125.398 -3.979 RESID 154 (I): CA 58.867 58.867 59.161 -0.294 RESID 154 (I): H 8.168 8.168 8.873 -0.705 RESID 155 (D): N 118.739 118.739 128.272 -9.533 RESID 155 (D): CA 55.803 55.803 54.532 1.272 RESID 155 (D): H 7.966 7.966 8.595 -0.629 RESID 156 (R): N 123.603 123.603 124.298 -0.695 RESID 156 (R): CA 54.689 54.689 55.021 -0.332 RESID 156 (R): H 7.803 7.803 8.150 -0.347 RESID 157 (W): N 122.394 122.394 125.928 -3.534 RESID 157 (W): CA 56.769 56.769 56.435 0.334 RESID 157 (W): H 8.527 8.527 8.244 0.283 RESID 158 (Y): N 114.400 114.400 114.358 0.042 RESID 158 (Y): CA 56.389 56.389 57.864 -1.475 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.427 -0.824 RESID 159 (H): CA 57.330 57.330 55.430 1.900 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.199 -0.103 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.163 -0.620 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.621 0.586 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.024 2.811 RESID 163 (F): CA 60.820 60.820 61.759 -0.939 RESID 163 (F): H 8.659 8.659 8.642 0.017 RESID 164 (V): N 115.858 115.858 119.591 -3.733 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.365 -0.130 RESID 165 (K): N 118.473 118.473 119.725 -1.252 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.966 -0.455 RESID 166 (N): N 115.649 115.649 115.724 -0.075 RESID 166 (N): CA 52.635 52.635 52.686 -0.051 RESID 166 (N): H 7.171 7.171 7.420 -0.249 RESID 167 (R): N 119.145 119.145 120.086 -0.941 RESID 167 (R): CA 60.481 60.481 60.127 0.354 RESID 167 (R): H 7.119 7.119 7.512 -0.393 RESID 168 (E): N 118.509 118.509 119.524 -1.015 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.141 2.598 RESID 169 (E): CA 58.892 58.892 58.326 0.566 RESID 169 (E): H 8.395 8.395 8.532 -0.137 RESID 170 (L): N 115.955 115.955 117.093 -1.138 RESID 170 (L): CA 54.925 54.925 54.808 0.117 RESID 170 (L): H 7.761 7.761 7.746 0.015 RESID 171 (G): N 106.618 106.618 105.867 0.751 RESID 171 (G): CA 45.188 45.188 45.732 -0.544 RESID 171 (G): H 7.734 7.734 7.663 0.071 RESID 172 (F): N 123.738 123.738 121.329 2.409 RESID 172 (F): CA 57.734 57.734 56.099 1.635 RESID 172 (F): H 8.125 8.125 8.196 -0.071 RESID 173 (R): N 126.794 126.794 125.248 1.546 RESID 173 (R): CA 55.154 55.154 56.001 -0.847 RESID 173 (R): H 5.925 5.925 7.578 -1.653 RESID 174 (P): HA 4.175 4.175 4.508 -0.333 RESID 174 (P): CA 65.163 65.163 65.246 -0.083 RESID 175 (E): N 112.619 112.619 117.001 -4.382 RESID 175 (E): CA 56.944 56.944 56.932 0.012 RESID 175 (E): H 8.966 8.966 8.469 0.497 RESID 176 (Y): N 122.386 122.386 119.494 2.892 RESID 176 (Y): CA 52.993 52.993 58.760 -5.767 RESID 176 (Y): H 7.514 7.514 7.069 0.445 RESID 177 (S): N 112.252 112.252 116.546 -4.294 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.622 -1.496 RESID 178 (A): N 121.897 121.897 124.346 -2.449 RESID 178 (A): CA 53.959 53.959 55.366 -1.407 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.766 -0.874 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.283 -0.943 RESID 180 (Q): CA 55.953 55.953 55.757 0.196 RESID 180 (Q): H 7.598 7.598 7.258 0.340 RESID 181 (L): N 119.508 119.508 121.489 -1.981 RESID 181 (L): CA 55.136 55.136 55.267 -0.131 RESID 181 (L): H 7.652 7.652 7.496 0.156 RESID 182 (K): N 128.519 128.519 125.110 3.409 RESID 182 (K): CA 58.640 58.640 58.049 0.591 RESID 182 (K): H 9.088 9.088 8.737 0.351 RESID 183 (G): N 113.965 113.965 114.966 -1.001 RESID 183 (G): CA 44.902 44.902 45.386 -0.484 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.305 -0.478 RESID 184 (F): CA 61.614 61.614 61.987 -0.373 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.543 -6.890 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.988 -1.150 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.092 -1.293 RESID 187 (L): CA 54.130 54.130 53.762 0.368 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.078 -1.826 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.405 0.348 RESID 189 (T): N 118.939 118.939 117.805 1.134 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.260 -1.775 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.267 -0.686 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.741 -0.638 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.688 -3.888 RESID 193 (E): CA 58.510 58.510 59.373 -0.864 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.129 -0.318 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.856 -0.847 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.265 -0.346 RESID 196 (K): CA 59.454 59.454 59.611 -0.158 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 117.532 -2.234 RESID 197 (K): CA 58.085 58.085 58.944 -0.859 RESID 197 (K): H 7.322 7.322 7.893 -0.571 RESID 198 (Q): N 115.826 115.826 115.641 0.185 RESID 198 (Q): CA 57.281 57.281 57.112 0.169 RESID 198 (Q): H 7.315 7.315 7.560 -0.245 RESID 199 (L): N 117.828 117.828 122.437 -4.609 RESID 199 (L): CA 51.380 51.380 52.097 -0.717 RESID 199 (L): H 8.025 8.025 8.291 -0.266 RESID 200 (P): CA 63.527 63.527 63.945 -0.418 RESID 201 (G): N 108.409 108.409 107.732 0.677 RESID 201 (G): CA 44.297 44.297 46.147 -1.850 RESID 201 (G): H 8.370 8.370 8.954 -0.584 RESID 202 (V): N 120.044 120.044 116.564 3.480 RESID 202 (V): CA 61.298 61.298 63.097 -1.799 RESID 202 (V): H 8.050 8.050 7.723 0.327 RESID 203 (K): N 124.891 124.891 119.051 5.840 RESID 203 (K): CA 55.636 55.636 55.504 0.132 RESID 203 (K): H 8.350 8.350 7.932 0.418 RESID 204 (S): N 117.895 117.895 114.837 3.058 RESID 204 (S): CA 57.849 57.849 57.339 0.510 RESID 204 (S): H 8.375 8.375 8.170 0.205 RESID 205 (E): N 123.136 123.136 118.653 4.483 RESID 205 (E): CA 56.237 56.237 55.594 0.643 RESID 205 (E): H 8.516 8.516 8.395 0.121 RESID 206 (G): N 109.546 109.546 108.255 1.291 RESID 206 (G): CA 44.867 44.867 45.030 -0.163 RESID 206 (G): H 8.378 8.378 8.336 0.042 RESID 207 (K): N 120.795 120.795 121.742 -0.947 RESID 207 (K): CA 55.675 55.675 56.364 -0.689 RESID 207 (K): H 8.120 8.120 8.500 -0.380 RESID 208 (R): N 122.719 122.719 120.987 1.732 RESID 208 (R): CA 55.610 55.610 55.968 -0.358 RESID 208 (R): H 8.403 8.403 8.560 -0.157 RESID 209 (K): N 122.771 122.771 121.022 1.749 RESID 209 (K): CA 56.294 56.294 58.370 -2.075 RESID 209 (K): H 8.344 8.344 8.642 -0.298 RESID 210 (G): N 110.488 110.488 107.984 2.504 RESID 210 (G): CA 45.060 45.060 44.455 0.605 RESID 210 (G): H 8.587 8.587 7.754 0.833 RESID 211 (D): N 120.011 120.011 121.302 -1.291 RESID 211 (D): CA 53.933 53.933 53.399 0.534 RESID 211 (D): H 8.192 8.192 8.392 -0.200 RESID 212 (E): N 120.328 120.328 122.010 -1.682 RESID 212 (E): CA 56.435 56.435 57.504 -1.069 RESID 212 (E): H 8.386 8.386 8.619 -0.233 RESID 213 (V): N 119.504 119.504 113.910 5.594 RESID 213 (V): CA 61.539 61.539 62.118 -0.579 RESID 213 (V): H 8.070 8.070 8.163 -0.093 N HA C CA CB H RESID 4 (S): -2.356 ----- ----- -1.041 ----- -0.401 RESID 5 (S): 0.296 ----- ----- -0.318 ----- -0.214 RESID 6 (D): -0.182 ----- ----- -0.688 ----- -0.181 RESID 7 (K): 1.118 ----- ----- -0.254 ----- 0.489 RESID 8 (L): 1.461 ----- ----- 0.493 ----- 0.098 RESID 9 (Y): -5.344 ----- ----- -2.092 ----- -0.743 RESID 10 (R): 0.268 ----- ----- -0.674 ----- -0.531 RESID 11 (V): -1.870 ----- ----- -1.554 ----- 0.101 RESID 12 (E): -4.960 ----- ----- -0.523 ----- 0.021 RESID 13 (Y): -1.904 ----- ----- -0.638 ----- -0.564 RESID 14 (A): -1.765 ----- ----- 0.870 ----- 0.642 RESID 15 (K): -1.796 ----- ----- -0.487 ----- -1.951 RESID 16 (S): 3.783 ----- ----- 0.035 ----- 0.311 RESID 17 (G): 2.282 ----- ----- 0.110 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.098 ----- 0.893 RESID 19 (A): 0.955 ----- ----- -0.516 ----- 0.705 RESID 20 (S): -1.273 ----- ----- 0.076 ----- 0.289 RESID 21 (C): 0.076 ----- ----- -1.774 ----- -0.679 RESID 22 (K): -0.867 ----- ----- -1.552 ----- 0.376 RESID 23 (K): 2.087 ----- ----- -0.976 ----- 1.079 RESID 24 (C): 0.093 ----- ----- 0.934 ----- 0.019 RESID 25 (S): 2.142 ----- ----- 0.819 ----- -0.181 RESID 26 (E): -1.880 ----- ----- -1.638 ----- 0.694 RESID 27 (S): 0.545 ----- ----- 0.044 ----- 0.058 RESID 28 (I): 3.046 ----- ----- -0.493 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.651 ----- ----- -0.189 ----- 0.421 RESID 31 (D): 0.008 ----- ----- 1.104 ----- 0.216 RESID 32 (S): 1.058 ----- ----- 0.065 ----- 0.135 RESID 33 (L): -2.448 ----- ----- 0.373 ----- 0.096 RESID 34 (R): 0.121 ----- ----- -0.592 ----- 0.480 RESID 35 (M): -0.739 ----- ----- -1.392 ----- -0.138 RESID 36 (A): 1.386 ----- ----- -0.724 ----- 0.636 RESID 37 (I): -5.834 ----- ----- 0.083 ----- -0.185 RESID 38 (M): -4.043 ----- ----- -2.758 ----- -0.277 RESID 39 (V): 3.843 ----- ----- -0.510 ----- 0.405 RESID 40 (Q): -1.507 ----- ----- -0.476 ----- -0.145 RESID 42 (P): ----- ----- ----- -1.707 ----- ----- RESID 43 (M): 0.046 ----- ----- -0.507 ----- 0.227 RESID 44 (F): 0.056 ----- ----- -0.461 ----- -0.006 RESID 45 (D): -2.326 ----- ----- -1.375 ----- -0.233 RESID 46 (G): 2.376 ----- ----- -0.667 ----- -0.757 RESID 47 (K): -4.779 ----- ----- -1.102 ----- -0.290 RESID 48 (V): -7.860 ----- ----- -1.742 ----- 0.101 RESID 49 (P): ----- ----- ----- 0.242 ----- ----- RESID 50 (H): 1.228 ----- ----- -1.175 ----- 1.046 RESID 51 (W): -2.970 ----- ----- 0.309 ----- 0.581 RESID 52 (Y): -1.503 ----- ----- -1.325 ----- 0.108 RESID 53 (H): -1.942 ----- ----- 1.449 ----- 0.415 RESID 54 (F): -1.280 ----- ----- 0.977 ----- 0.206 RESID 55 (S): -5.986 ----- ----- -0.465 ----- 0.517 RESID 56 (C): -1.835 ----- ----- 0.526 ----- -1.288 RESID 57 (F): -3.938 ----- ----- -0.636 ----- -0.143 RESID 58 (W): 0.565 ----- ----- -1.635 ----- -0.998 RESID 59 (K): -1.024 ----- ----- -1.192 ----- -0.027 RESID 60 (V): -3.008 ----- ----- -0.402 ----- -0.269 RESID 61 (G): -0.506 ----- ----- 0.736 ----- 0.073 RESID 62 (H): -0.363 ----- ----- -0.598 ----- 0.245 RESID 63 (S): -0.987 ----- ----- -0.526 ----- -0.189 RESID 64 (I): 3.281 ----- ----- -0.831 ----- -0.003 RESID 65 (R): 0.306 ----- ----- 0.228 ----- 0.055 RESID 66 (H): -1.005 ----- ----- -0.829 ----- 0.978 RESID 67 (P): ----- ----- ----- -0.092 ----- ----- RESID 68 (D): -5.648 ----- ----- -1.499 ----- 0.189 RESID 69 (V): 1.130 ----- ----- -1.535 ----- -0.095 RESID 70 (E): -4.119 ----- ----- -0.399 ----- -0.126 RESID 71 (V): -1.845 ----- ----- -0.801 ----- -0.103 RESID 72 (D): 2.770 ----- ----- 0.500 ----- 0.069 RESID 73 (G): -0.569 ----- ----- -1.210 ----- -0.081 RESID 74 (F): -0.624 ----- ----- 0.488 ----- -0.053 RESID 75 (S): -3.531 ----- ----- -0.485 ----- -0.154 RESID 76 (E): -1.135 ----- ----- -0.307 ----- -0.127 RESID 77 (L): -1.697 ----- ----- -0.927 ----- -0.229 RESID 78 (R): -0.746 ----- ----- 0.358 ----- 0.182 RESID 79 (W): -0.153 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.347 ----- ----- -0.704 ----- 0.293 RESID 81 (D): -0.965 ----- ----- -0.321 ----- -0.488 RESID 82 (Q): 2.135 ----- ----- 0.444 ----- 0.366 RESID 83 (Q): -3.896 ----- ----- -0.548 ----- -0.090 RESID 84 (K): -1.371 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.055 ----- ----- -0.601 ----- 0.287 RESID 86 (K): -2.251 ----- ----- 0.071 ----- 0.251 RESID 87 (K): -1.389 ----- ----- -1.311 ----- 0.328 RESID 88 (T): 0.479 ----- ----- 0.464 ----- -0.287 RESID 89 (A): 0.934 ----- ----- -0.350 ----- 0.125 RESID 90 (E): -2.508 ----- ----- -0.140 ----- 0.239 RESID 91 (A): -1.116 ----- ----- -0.087 ----- -0.327 RESID 92 (G): -1.412 ----- ----- -0.326 ----- -1.098 RESID 93 (G): -2.030 ----- ----- -0.515 ----- -0.243 RESID 94 (V): -2.249 ----- ----- -0.843 ----- -0.158 RESID 95 (T): 0.912 ----- ----- -0.334 ----- 0.422 RESID 96 (G): -0.216 ----- ----- -0.185 ----- 0.221 RESID 97 (K): -1.528 ----- ----- 0.435 ----- -0.033 RESID 98 (G): -1.077 ----- ----- -0.599 ----- 0.010 RESID 99 (Q): 0.151 ----- ----- 0.444 ----- 0.354 RESID 100 (D): 0.646 ----- ----- -0.602 ----- -0.106 RESID 101 (G): -2.948 ----- ----- -0.401 ----- -0.071 RESID 102 (I): 1.665 ----- ----- 1.016 ----- 0.195 RESID 103 (G): 0.446 ----- ----- -1.021 ----- -0.070 RESID 104 (S): 0.507 ----- ----- -0.941 ----- -0.001 RESID 105 (K): 0.482 ----- ----- 0.541 ----- 0.683 RESID 106 (A): -3.816 ----- ----- -1.232 ----- -0.382 RESID 107 (E): 0.167 ----- ----- -0.596 ----- -0.058 RESID 108 (K): 2.927 ----- ----- -1.002 ----- 0.010 RESID 109 (T): 4.255 ----- ----- 1.321 ----- 0.545 RESID 110 (L): 1.240 ----- ----- -0.755 ----- 0.620 RESID 111 (G): -1.718 ----- ----- 0.309 ----- -0.124 RESID 112 (D): -3.285 ----- ----- -0.235 ----- 0.489 RESID 113 (F): -1.936 ----- ----- -0.079 ----- -0.344 RESID 114 (A): -0.927 ----- ----- 0.164 ----- -0.404 RESID 115 (A): -4.064 ----- ----- -0.553 ----- 0.076 RESID 116 (E): -6.246 ----- ----- -0.597 ----- 0.348 RESID 117 (Y): -2.841 ----- ----- -0.347 ----- -0.509 RESID 118 (A): -1.759 ----- ----- 0.583 ----- 0.591 RESID 119 (K): -2.286 ----- ----- -0.507 ----- -1.988 RESID 120 (S): 3.885 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.603 ----- ----- 0.154 ----- 1.115 RESID 123 (S): 3.771 ----- ----- -0.294 ----- 1.757 RESID 124 (T): 3.657 ----- ----- -0.148 ----- 0.791 RESID 125 (C): -0.061 ----- ----- -1.396 ----- -0.225 RESID 126 (K): 0.779 ----- ----- -1.367 ----- 0.627 RESID 127 (G): 4.138 ----- ----- -0.484 ----- 1.496 RESID 128 (C): 2.062 ----- ----- 0.773 ----- 0.412 RESID 129 (M): -0.147 ----- ----- -0.109 ----- -0.073 RESID 130 (E): -0.918 ----- ----- -1.162 ----- 0.826 RESID 131 (K): -3.276 ----- ----- -0.876 ----- 0.011 RESID 132 (I): -2.434 ----- ----- -0.522 ----- 0.150 RESID 133 (E): 1.746 ----- ----- 1.079 ----- 0.159 RESID 134 (K): -1.228 ----- ----- -0.134 ----- -0.325 RESID 135 (G): -1.337 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.685 ----- ----- -1.713 ----- -0.194 RESID 137 (V): -0.440 ----- ----- 0.485 ----- 0.124 RESID 138 (R): -3.113 ----- ----- -0.989 ----- 0.373 RESID 139 (L): -0.141 ----- ----- -0.722 ----- 0.179 RESID 140 (S): 3.146 ----- ----- -2.680 ----- 0.548 RESID 141 (K): -5.516 ----- ----- 0.416 ----- -0.279 RESID 142 (K): 1.085 ----- ----- -3.017 ----- -0.198 RESID 143 (M): -3.601 ----- ----- 0.101 ----- 0.156 RESID 144 (V): -0.025 ----- ----- 1.301 ----- -0.369 RESID 145 (D): 4.072 ----- ----- -1.319 ----- 1.267 RESID 146 (P): ----- -0.129 ----- -0.492 ----- ----- RESID 147 (E): -1.380 ----- ----- -0.919 ----- 0.022 RESID 148 (K): -0.775 ----- ----- -0.064 ----- 0.330 RESID 149 (P): ----- -0.161 ----- 0.287 ----- ----- RESID 150 (Q): 3.739 ----- ----- -0.779 ----- 1.054 RESID 151 (L): -0.223 ----- ----- -1.116 ----- -0.276 RESID 152 (G): -1.255 ----- ----- -0.454 ----- -0.005 RESID 153 (M): -0.292 ----- ----- -0.765 ----- -0.038 RESID 154 (I): -3.979 ----- ----- -0.294 ----- -0.705 RESID 155 (D): -9.533 ----- ----- 1.272 ----- -0.629 RESID 156 (R): -0.695 ----- ----- -0.332 ----- -0.347 RESID 157 (W): -3.534 ----- ----- 0.334 ----- 0.283 RESID 158 (Y): 0.042 ----- ----- -1.475 ----- 0.658 RESID 159 (H): -0.824 ----- ----- 1.900 ----- 1.263 RESID 160 (P): ----- -0.103 ----- 1.410 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.620 ----- 0.592 RESID 162 (C): 0.586 ----- ----- -0.129 ----- -1.031 RESID 163 (F): 2.811 ----- ----- -0.939 ----- 0.017 RESID 164 (V): -3.733 ----- ----- 0.068 ----- -0.130 RESID 165 (K): -1.252 ----- ----- -0.587 ----- -0.455 RESID 166 (N): -0.075 ----- ----- -0.051 ----- -0.249 RESID 167 (R): -0.941 ----- ----- 0.354 ----- -0.393 RESID 168 (E): -1.015 ----- ----- -0.398 ----- -0.133 RESID 169 (E): 2.598 ----- ----- 0.566 ----- -0.137 RESID 170 (L): -1.138 ----- ----- 0.117 ----- 0.015 RESID 171 (G): 0.751 ----- ----- -0.544 ----- 0.071 RESID 172 (F): 2.409 ----- ----- 1.635 ----- -0.071 RESID 173 (R): 1.546 ----- ----- -0.847 ----- -1.653 RESID 174 (P): ----- -0.333 ----- -0.083 ----- ----- RESID 175 (E): -4.382 ----- ----- 0.012 ----- 0.497 RESID 176 (Y): 2.892 ----- ----- -5.767 ----- 0.445 RESID 177 (S): -4.294 ----- ----- -0.638 ----- -1.496 RESID 178 (A): -2.449 ----- ----- -1.407 ----- -0.093 RESID 179 (S): -4.703 ----- ----- -0.874 ----- -0.767 RESID 180 (Q): -0.943 ----- ----- 0.196 ----- 0.340 RESID 181 (L): -1.981 ----- ----- -0.131 ----- 0.156 RESID 182 (K): 3.409 ----- ----- 0.591 ----- 0.351 RESID 183 (G): -1.001 ----- ----- -0.484 ----- 0.221 RESID 184 (F): -0.478 ----- ----- -0.373 ----- -0.019 RESID 185 (S): -6.890 ----- ----- -0.832 ----- -0.445 RESID 186 (L): -1.150 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.293 ----- ----- 0.368 ----- -0.151 RESID 188 (A): -1.826 ----- ----- -0.401 ----- 0.348 RESID 189 (T): 1.134 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.775 ----- ----- -0.352 ----- 0.853 RESID 191 (D): -0.686 ----- ----- -0.295 ----- -0.638 RESID 192 (K): 0.821 ----- ----- 0.375 ----- 0.344 RESID 193 (E): -3.888 ----- ----- -0.864 ----- 0.073 RESID 194 (A): -0.705 ----- ----- -0.318 ----- -0.072 RESID 195 (L): -0.847 ----- ----- -0.590 ----- 0.358 RESID 196 (K): -0.346 ----- ----- -0.158 ----- 0.258 RESID 197 (K): -2.234 ----- ----- -0.859 ----- -0.571 RESID 198 (Q): 0.185 ----- ----- 0.169 ----- -0.245 RESID 199 (L): -4.609 ----- ----- -0.717 ----- -0.266 RESID 200 (P): ----- ----- ----- -0.418 ----- ----- RESID 201 (G): 0.677 ----- ----- -1.850 ----- -0.584 RESID 202 (V): 3.480 ----- ----- -1.799 ----- 0.327 RESID 203 (K): 5.840 ----- ----- 0.132 ----- 0.418 RESID 204 (S): 3.058 ----- ----- 0.510 ----- 0.205 RESID 205 (E): 4.483 ----- ----- 0.643 ----- 0.121 RESID 206 (G): 1.291 ----- ----- -0.163 ----- 0.042 RESID 207 (K): -0.947 ----- ----- -0.689 ----- -0.380 RESID 208 (R): 1.732 ----- ----- -0.358 ----- -0.157 RESID 209 (K): 1.749 ----- ----- -2.075 ----- -0.298 RESID 210 (G): 2.504 ----- ----- 0.605 ----- 0.833 RESID 211 (D): -1.291 ----- ----- 0.534 ----- -0.200 RESID 212 (E): -1.682 ----- ----- -1.069 ----- -0.233 RESID 213 (V): 5.594 ----- ----- -0.579 ----- -0.093 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 199 Average Difference: 0.685 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 4 Average Difference: 0.181 +/- 0.104 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 209 Average Difference: 0.391 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 199 Average Difference: -0.036 +/- 0.528 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.429 -0.380 RESID 4 (S): N 117.200 117.200 117.305 -0.105 RESID 4 (S): CA 58.033 58.033 57.563 0.470 RESID 4 (S): H 8.517 8.517 8.422 0.095 RESID 5 (S): N 117.200 117.200 116.878 0.322 RESID 5 (S): CA 57.862 57.862 57.930 -0.068 RESID 5 (S): H 8.360 8.360 8.493 -0.133 RESID 6 (D): N 122.367 122.367 125.615 -3.248 RESID 6 (D): CA 53.834 53.834 54.275 -0.441 RESID 6 (D): H 8.319 8.319 8.691 -0.372 RESID 7 (K): N 120.499 120.499 120.156 0.343 RESID 7 (K): CA 55.812 55.812 56.710 -0.898 RESID 7 (K): H 8.147 8.147 7.911 0.236 RESID 8 (L): N 123.053 123.053 121.665 1.388 RESID 8 (L): CA 55.461 55.461 55.494 -0.033 RESID 8 (L): H 8.763 8.763 8.697 0.066 RESID 9 (Y): N 110.539 110.539 115.872 -5.333 RESID 9 (Y): CA 53.925 53.925 56.167 -2.242 RESID 9 (Y): H 6.704 6.704 7.420 -0.716 RESID 10 (R): N 120.781 120.781 120.497 0.284 RESID 10 (R): CA 54.084 54.084 54.738 -0.654 RESID 10 (R): H 8.290 8.290 8.808 -0.518 RESID 11 (V): N 122.794 122.794 124.654 -1.860 RESID 11 (V): CA 58.094 58.094 59.636 -1.542 RESID 11 (V): H 8.878 8.878 8.770 0.108 RESID 12 (E): N 119.267 119.267 124.219 -4.952 RESID 12 (E): CA 54.241 54.241 54.756 -0.515 RESID 12 (E): H 8.395 8.395 8.364 0.031 RESID 13 (Y): N 118.383 118.383 120.286 -1.903 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.048 0.873 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.010 3.784 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.694 2.284 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.577 0.896 RESID 19 (A): N 123.894 123.894 122.929 0.965 RESID 19 (A): CA 51.704 51.704 52.213 -0.509 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.960 -1.268 RESID 20 (S): CA 56.681 56.681 56.605 0.076 RESID 20 (S): H 8.589 8.589 8.299 0.290 RESID 21 (C): N 125.273 125.273 125.222 0.051 RESID 21 (C): CA 57.694 57.694 59.457 -1.763 RESID 21 (C): H 8.043 8.043 8.719 -0.675 RESID 22 (K): N 128.187 128.187 129.212 -1.025 RESID 22 (K): CA 55.880 55.880 57.599 -1.719 RESID 22 (K): H 8.556 8.556 8.150 0.406 RESID 23 (K): N 121.212 121.212 119.138 2.074 RESID 23 (K): CA 57.076 57.076 58.067 -0.991 RESID 23 (K): H 8.954 8.954 7.878 1.076 RESID 24 (C): N 116.990 116.990 116.900 0.090 RESID 24 (C): CA 58.788 58.788 57.860 0.928 RESID 24 (C): H 8.159 8.159 8.144 0.015 RESID 25 (S): N 116.069 116.069 113.928 2.141 RESID 25 (S): CA 61.034 61.034 60.214 0.820 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.472 -1.872 RESID 26 (E): CA 55.136 55.136 56.768 -1.632 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.789 0.044 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.549 3.046 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.401 1.662 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.018 0.002 RESID 31 (D): CA 57.374 57.374 56.266 1.108 RESID 31 (D): H 9.131 9.131 8.913 0.218 RESID 32 (S): N 115.746 115.746 114.681 1.065 RESID 32 (S): CA 58.427 58.427 58.358 0.069 RESID 32 (S): H 7.906 7.906 7.768 0.138 RESID 33 (L): N 123.097 123.097 125.542 -2.445 RESID 33 (L): CA 55.794 55.794 55.414 0.380 RESID 33 (L): H 8.808 8.808 8.708 0.100 RESID 34 (R): N 124.588 124.588 124.460 0.128 RESID 34 (R): CA 53.495 53.495 54.076 -0.581 RESID 34 (R): H 9.076 9.076 8.585 0.491 RESID 35 (M): N 118.607 118.607 119.323 -0.716 RESID 35 (M): CA 53.003 53.003 54.374 -1.371 RESID 35 (M): H 8.521 8.521 8.642 -0.121 RESID 36 (A): N 123.494 123.494 122.092 1.402 RESID 36 (A): CA 49.299 49.299 50.044 -0.745 RESID 36 (A): H 9.440 9.440 8.793 0.647 RESID 37 (I): N 116.136 116.136 122.457 -6.321 RESID 37 (I): CA 59.805 59.805 59.153 0.652 RESID 37 (I): H 7.849 7.849 7.997 -0.148 RESID 38 (M): N 125.094 125.094 129.337 -4.243 RESID 38 (M): CA 52.292 52.292 56.453 -4.161 RESID 38 (M): H 8.242 8.242 8.502 -0.260 RESID 39 (V): N 121.400 121.400 115.916 5.484 RESID 39 (V): CA 59.383 59.383 59.236 0.147 RESID 39 (V): H 8.523 8.523 8.113 0.410 RESID 40 (Q): N 123.935 123.935 124.865 -0.930 RESID 40 (Q): CA 55.578 55.578 55.829 -0.251 RESID 40 (Q): H 8.402 8.402 8.630 -0.228 RESID 42 (P): CA 62.881 62.881 64.207 -1.326 RESID 43 (M): N 116.094 116.094 117.829 -1.735 RESID 43 (M): CA 55.596 55.596 56.079 -0.483 RESID 43 (M): H 8.014 8.014 7.891 0.123 RESID 44 (F): N 115.285 115.285 115.185 0.100 RESID 44 (F): CA 54.826 54.826 55.146 -0.320 RESID 44 (F): H 7.038 7.038 7.038 -0.000 RESID 45 (D): N 118.794 118.794 121.178 -2.384 RESID 45 (D): CA 53.162 53.162 54.587 -1.425 RESID 45 (D): H 8.373 8.373 8.609 -0.236 RESID 46 (G): N 110.990 110.990 109.164 1.826 RESID 46 (G): CA 44.234 44.234 44.947 -0.713 RESID 46 (G): H 7.382 7.382 8.311 -0.929 RESID 47 (K): N 116.894 116.894 121.950 -5.056 RESID 47 (K): CA 54.030 54.030 55.604 -1.574 RESID 47 (K): H 8.049 8.049 8.299 -0.250 RESID 48 (V): N 116.436 116.436 125.297 -8.861 RESID 48 (V): CA 56.703 56.703 59.568 -2.865 RESID 48 (V): H 8.920 8.920 8.682 0.238 RESID 49 (P): CA 61.596 61.596 61.434 0.162 RESID 50 (H): N 124.294 124.294 123.056 1.238 RESID 50 (H): CA 53.907 53.907 55.171 -1.264 RESID 50 (H): H 8.678 8.678 7.652 1.026 RESID 51 (W): N 121.479 121.479 124.452 -2.973 RESID 51 (W): CA 57.129 57.129 56.812 0.317 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.660 -1.497 RESID 52 (Y): CA 56.066 56.066 57.381 -1.315 RESID 52 (Y): H 9.313 9.313 9.188 0.125 RESID 53 (H): N 118.763 118.763 120.699 -1.936 RESID 53 (H): CA 59.604 59.604 58.146 1.458 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.321 -1.283 RESID 54 (F): CA 63.458 63.458 62.476 0.982 RESID 54 (F): H 8.501 8.501 8.290 0.211 RESID 55 (S): N 108.978 108.978 114.962 -5.984 RESID 55 (S): CA 61.219 61.219 61.685 -0.466 RESID 55 (S): H 9.170 9.170 8.648 0.522 RESID 56 (C): N 119.739 119.739 121.581 -1.842 RESID 56 (C): CA 62.790 62.790 62.274 0.516 RESID 56 (C): H 7.016 7.016 8.306 -1.290 RESID 57 (F): N 117.761 117.761 121.751 -3.990 RESID 57 (F): CA 60.929 60.929 61.721 -0.792 RESID 57 (F): H 8.017 8.017 8.136 -0.119 RESID 58 (W): N 114.702 114.702 114.085 0.617 RESID 58 (W): CA 56.453 56.453 57.993 -1.540 RESID 58 (W): H 6.496 6.496 7.509 -1.013 RESID 59 (K): N 117.393 117.393 117.443 -0.050 RESID 59 (K): CA 56.514 56.514 57.778 -1.264 RESID 59 (K): H 7.539 7.539 7.625 -0.086 RESID 60 (V): N 114.682 114.682 117.817 -3.135 RESID 60 (V): CA 62.105 62.105 62.805 -0.700 RESID 60 (V): H 7.072 7.072 7.459 -0.387 RESID 61 (G): N 105.827 105.827 106.670 -0.843 RESID 61 (G): CA 45.394 45.394 44.532 0.862 RESID 61 (G): H 7.428 7.428 7.416 0.012 RESID 62 (H): N 119.294 119.294 120.176 -0.882 RESID 62 (H): CA 55.540 55.540 55.872 -0.332 RESID 62 (H): H 7.560 7.560 7.465 0.095 RESID 63 (S): N 116.800 116.800 118.091 -1.291 RESID 63 (S): CA 57.052 57.052 57.760 -0.708 RESID 63 (S): H 8.374 8.374 8.485 -0.111 RESID 64 (I): N 125.724 125.724 121.803 3.921 RESID 64 (I): CA 60.192 60.192 61.054 -0.862 RESID 64 (I): H 8.765 8.765 8.747 0.018 RESID 65 (R): N 126.352 126.352 126.747 -0.395 RESID 65 (R): CA 56.787 56.787 56.510 0.277 RESID 65 (R): H 8.989 8.989 8.917 0.072 RESID 66 (H): N 115.852 115.852 116.742 -0.890 RESID 66 (H): CA 51.801 51.801 52.566 -0.765 RESID 66 (H): H 8.828 8.828 7.879 0.949 RESID 67 (P): CA 65.218 65.218 65.303 -0.085 RESID 68 (D): N 110.757 110.757 116.354 -5.597 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.350 0.184 RESID 69 (V): N 114.622 114.622 113.417 1.205 RESID 69 (V): CA 62.228 62.228 63.260 -1.032 RESID 69 (V): H 7.165 7.165 7.204 -0.039 RESID 70 (E): N 115.759 115.759 118.407 -2.648 RESID 70 (E): CA 57.436 57.436 57.488 -0.052 RESID 70 (E): H 7.841 7.841 7.817 0.024 RESID 71 (V): N 117.015 117.015 118.900 -1.885 RESID 71 (V): CA 60.245 60.245 61.037 -0.792 RESID 71 (V): H 7.807 7.807 7.897 -0.090 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.204 0.503 RESID 72 (D): H 9.015 9.015 8.941 0.074 RESID 73 (G): N 112.946 112.946 113.500 -0.554 RESID 73 (G): CA 44.920 44.920 46.132 -1.212 RESID 73 (G): H 8.675 8.675 8.753 -0.078 RESID 74 (F): N 122.533 122.533 123.150 -0.617 RESID 74 (F): CA 62.193 62.193 61.700 0.493 RESID 74 (F): H 7.634 7.634 7.684 -0.050 RESID 75 (S): N 109.154 109.154 112.678 -3.524 RESID 75 (S): CA 60.174 60.174 60.655 -0.481 RESID 75 (S): H 8.686 8.686 8.836 -0.150 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.528 -0.124 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.752 -0.923 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.714 -0.150 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.832 -0.347 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.742 0.371 RESID 83 (Q): N 114.743 114.743 118.638 -3.895 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.418 -1.366 RESID 84 (K): CA 59.337 59.337 60.050 -0.713 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.991 2.062 RESID 85 (V): CA 67.173 67.173 67.768 -0.595 RESID 85 (V): H 8.460 8.460 8.166 0.294 RESID 86 (K): N 118.221 118.221 120.474 -2.253 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.026 0.254 RESID 87 (K): N 117.522 117.522 119.014 -1.492 RESID 87 (K): CA 58.507 58.507 59.656 -1.149 RESID 87 (K): H 8.643 8.643 8.294 0.349 RESID 88 (T): N 116.017 116.017 115.417 0.600 RESID 88 (T): CA 66.081 66.081 66.016 0.065 RESID 88 (T): H 7.837 7.837 8.131 -0.294 RESID 89 (A): N 123.210 123.210 121.785 1.425 RESID 89 (A): CA 54.197 54.197 54.518 -0.321 RESID 89 (A): H 7.830 7.830 7.615 0.215 RESID 90 (E): N 116.765 116.765 118.372 -1.607 RESID 90 (E): CA 57.866 57.866 58.450 -0.584 RESID 90 (E): H 7.712 7.712 7.490 0.222 RESID 91 (A): N 120.568 120.568 121.305 -0.737 RESID 91 (A): CA 52.512 52.512 53.241 -0.729 RESID 91 (A): H 7.473 7.473 7.796 -0.323 RESID 92 (G): N 106.372 106.372 105.860 0.512 RESID 92 (G): CA 45.200 45.200 44.724 0.476 RESID 92 (G): H 7.896 7.896 8.100 -0.204 RESID 93 (G): N 106.355 106.355 113.725 -7.370 RESID 93 (G): CA 44.404 44.404 44.800 -0.396 RESID 93 (G): H 7.772 7.772 8.396 -0.624 RESID 94 (V): N 118.147 118.147 124.495 -6.348 RESID 94 (V): CA 61.921 61.921 61.802 0.119 RESID 94 (V): H 7.838 7.838 8.333 -0.495 RESID 95 (T): N 116.905 116.905 119.428 -2.523 RESID 95 (T): CA 61.544 61.544 62.182 -0.638 RESID 95 (T): H 8.147 8.147 8.628 -0.481 RESID 96 (G): N 110.815 110.815 111.142 -0.327 RESID 96 (G): CA 44.858 44.858 44.537 0.321 RESID 96 (G): H 8.318 8.318 8.221 0.097 RESID 97 (K): N 120.781 120.781 121.757 -0.976 RESID 97 (K): CA 55.966 55.966 55.433 0.533 RESID 97 (K): H 8.245 8.245 8.466 -0.221 RESID 98 (G): N 109.911 109.911 111.420 -1.509 RESID 98 (G): CA 45.016 45.016 45.488 -0.472 RESID 98 (G): H 8.485 8.485 8.034 0.451 RESID 99 (Q): N 119.745 119.745 118.506 1.239 RESID 99 (Q): CA 55.478 55.478 55.275 0.203 RESID 99 (Q): H 8.291 8.291 8.088 0.203 RESID 100 (D): N 120.767 120.767 118.199 2.568 RESID 100 (D): CA 54.258 54.258 52.824 1.434 RESID 100 (D): H 8.372 8.372 8.366 0.006 RESID 101 (G): N 108.642 108.642 107.932 0.710 RESID 101 (G): CA 45.087 45.087 45.243 -0.156 RESID 101 (G): H 8.273 8.273 8.370 -0.097 RESID 102 (I): N 119.653 119.653 121.497 -1.844 RESID 102 (I): CA 61.114 61.114 60.610 0.504 RESID 102 (I): H 7.990 7.990 7.917 0.073 RESID 103 (G): N 112.288 112.288 109.630 2.658 RESID 103 (G): CA 44.990 44.990 45.193 -0.203 RESID 103 (G): H 8.517 8.517 8.765 -0.248 RESID 104 (S): N 115.552 115.552 116.656 -1.104 RESID 104 (S): CA 58.120 58.120 58.109 0.011 RESID 104 (S): H 8.163 8.163 8.265 -0.102 RESID 105 (K): N 122.601 122.601 120.524 2.077 RESID 105 (K): CA 56.058 56.058 56.802 -0.744 RESID 105 (K): H 8.337 8.337 8.383 -0.045 RESID 106 (A): N 124.219 124.219 125.127 -0.908 RESID 106 (A): CA 52.213 52.213 51.569 0.644 RESID 106 (A): H 8.153 8.153 7.979 0.174 RESID 107 (E): N 119.472 119.472 120.509 -1.037 RESID 107 (E): CA 55.794 55.794 55.830 -0.036 RESID 107 (E): H 8.239 8.239 8.356 -0.117 RESID 108 (K): N 123.677 123.677 120.895 2.782 RESID 108 (K): CA 56.383 56.383 56.941 -0.558 RESID 108 (K): H 8.605 8.605 8.510 0.095 RESID 109 (T): N 115.958 115.958 112.908 3.050 RESID 109 (T): CA 62.041 62.041 60.733 1.308 RESID 109 (T): H 8.021 8.021 7.694 0.327 RESID 110 (L): N 127.056 127.056 126.201 0.855 RESID 110 (L): CA 54.258 54.258 55.189 -0.931 RESID 110 (L): H 8.920 8.920 8.307 0.613 RESID 111 (G): N 106.863 106.863 108.446 -1.583 RESID 111 (G): CA 45.622 45.622 45.135 0.487 RESID 111 (G): H 8.418 8.418 8.561 -0.143 RESID 112 (D): N 115.365 115.365 118.591 -3.226 RESID 112 (D): CA 53.565 53.565 53.965 -0.400 RESID 112 (D): H 8.680 8.680 8.017 0.663 RESID 113 (F): N 115.749 115.749 118.105 -2.356 RESID 113 (F): CA 56.112 56.112 55.846 0.266 RESID 113 (F): H 7.232 7.232 7.457 -0.225 RESID 114 (A): N 123.603 123.603 124.510 -0.907 RESID 114 (A): CA 50.537 50.537 50.404 0.133 RESID 114 (A): H 8.392 8.392 8.870 -0.478 RESID 115 (A): N 118.473 118.473 122.528 -4.055 RESID 115 (A): CA 50.203 50.203 50.755 -0.552 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.093 -6.246 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.138 -2.839 RESID 117 (Y): CA 57.752 57.752 58.101 -0.349 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.332 -1.746 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.463 3.887 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.377 0.155 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.224 3.770 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.735 3.659 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.899 0.786 RESID 125 (C): N 126.502 126.502 126.581 -0.079 RESID 125 (C): CA 57.197 57.197 58.599 -1.402 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.630 0.764 RESID 126 (K): CA 55.136 55.136 56.506 -1.370 RESID 126 (K): H 8.638 8.638 8.124 0.514 RESID 127 (G): N 111.594 111.594 107.463 4.131 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.533 2.058 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.439 -0.143 RESID 129 (M): CA 56.505 56.505 56.620 -0.115 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.982 -0.919 RESID 130 (E): CA 54.534 54.534 55.698 -1.164 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.734 -3.262 RESID 131 (K): CA 56.014 56.014 56.888 -0.874 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.669 -2.428 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.115 1.083 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.106 -0.135 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.794 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.888 -2.689 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.581 -3.111 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.755 -0.140 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.684 3.082 RESID 140 (S): CA 54.504 54.504 57.254 -2.750 RESID 140 (S): H 9.278 9.278 8.757 0.521 RESID 141 (K): N 118.714 118.714 124.690 -5.976 RESID 141 (K): CA 54.680 54.680 54.457 0.223 RESID 141 (K): H 7.840 7.840 8.208 -0.368 RESID 142 (K): N 126.494 126.494 125.895 0.599 RESID 142 (K): CA 54.522 54.522 57.635 -3.112 RESID 142 (K): H 8.063 8.063 8.282 -0.219 RESID 143 (M): N 119.894 119.894 123.085 -3.191 RESID 143 (M): CA 54.675 54.675 54.935 -0.260 RESID 143 (M): H 8.804 8.804 8.667 0.137 RESID 144 (V): N 122.028 122.028 122.296 -0.268 RESID 144 (V): CA 61.645 61.645 59.981 1.664 RESID 144 (V): H 8.193 8.193 8.267 -0.074 RESID 145 (D): N 131.694 131.694 127.937 3.757 RESID 145 (D): CA 50.326 50.326 50.359 -0.033 RESID 145 (D): H 9.811 9.811 8.584 1.227 RESID 146 (P): HA 4.108 4.108 4.273 -0.165 RESID 146 (P): CA 64.107 64.107 64.460 -0.353 RESID 147 (E): N 115.294 115.294 117.158 -1.864 RESID 147 (E): CA 56.541 56.541 57.636 -1.095 RESID 147 (E): H 8.320 8.320 8.362 -0.042 RESID 148 (K): N 117.929 117.929 118.574 -0.645 RESID 148 (K): CA 53.097 53.097 53.863 -0.766 RESID 148 (K): H 7.660 7.660 7.329 0.331 RESID 149 (P): HA 4.233 4.233 4.353 -0.120 RESID 149 (P): CA 64.886 64.886 64.561 0.325 RESID 150 (Q): N 119.531 119.531 115.345 4.186 RESID 150 (Q): CA 56.883 56.883 57.312 -0.429 RESID 150 (Q): H 9.378 9.378 8.311 1.067 RESID 151 (L): N 117.441 117.441 117.971 -0.530 RESID 151 (L): CA 54.333 54.333 55.507 -1.174 RESID 151 (L): H 7.142 7.142 7.474 -0.332 RESID 152 (G): N 103.991 103.991 105.377 -1.386 RESID 152 (G): CA 44.272 44.272 44.758 -0.485 RESID 152 (G): H 7.441 7.441 7.458 -0.017 RESID 153 (M): N 120.094 120.094 121.169 -1.075 RESID 153 (M): CA 55.456 55.456 56.086 -0.630 RESID 153 (M): H 8.224 8.224 8.347 -0.123 RESID 154 (I): N 121.419 121.419 125.188 -3.769 RESID 154 (I): CA 58.867 58.867 59.200 -0.333 RESID 154 (I): H 8.168 8.168 8.934 -0.766 RESID 155 (D): N 118.739 118.739 128.232 -9.493 RESID 155 (D): CA 55.803 55.803 54.533 1.270 RESID 155 (D): H 7.966 7.966 8.602 -0.636 RESID 156 (R): N 123.603 123.603 124.323 -0.720 RESID 156 (R): CA 54.689 54.689 55.048 -0.359 RESID 156 (R): H 7.803 7.803 8.191 -0.388 RESID 157 (W): N 122.394 122.394 125.948 -3.554 RESID 157 (W): CA 56.769 56.769 56.456 0.313 RESID 157 (W): H 8.527 8.527 8.260 0.267 RESID 158 (Y): N 114.400 114.400 114.360 0.040 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.103 0.649 RESID 159 (H): N 120.603 120.603 121.424 -0.821 RESID 159 (H): CA 57.330 57.330 55.428 1.901 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.184 -0.088 RESID 160 (P): CA 67.118 67.118 65.698 1.420 RESID 161 (G): N 102.275 102.275 107.723 -5.448 RESID 161 (G): CA 46.543 46.543 47.154 -0.611 RESID 161 (G): H 9.233 9.233 8.633 0.600 RESID 162 (C): N 122.207 122.207 121.617 0.590 RESID 162 (C): CA 62.166 62.166 62.288 -0.122 RESID 162 (C): H 7.172 7.172 8.197 -1.025 RESID 163 (F): N 123.835 123.835 121.009 2.826 RESID 163 (F): CA 60.820 60.820 61.736 -0.916 RESID 163 (F): H 8.659 8.659 8.625 0.034 RESID 164 (V): N 115.858 115.858 119.552 -3.694 RESID 164 (V): CA 66.673 66.673 66.578 0.095 RESID 164 (V): H 8.235 8.235 8.339 -0.104 RESID 165 (K): N 118.473 118.473 119.717 -1.244 RESID 165 (K): CA 58.727 58.727 59.302 -0.575 RESID 165 (K): H 7.511 7.511 7.949 -0.438 RESID 166 (N): N 115.649 115.649 115.699 -0.050 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.403 -0.232 RESID 167 (R): N 119.145 119.145 120.057 -0.912 RESID 167 (R): CA 60.481 60.481 60.082 0.399 RESID 167 (R): H 7.119 7.119 7.490 -0.371 RESID 168 (E): N 118.509 118.509 119.505 -0.996 RESID 168 (E): CA 59.103 59.103 59.491 -0.388 RESID 168 (E): H 8.424 8.424 8.541 -0.117 RESID 169 (E): N 122.739 122.739 120.098 2.641 RESID 169 (E): CA 58.892 58.892 58.376 0.516 RESID 169 (E): H 8.395 8.395 8.438 -0.043 RESID 170 (L): N 115.955 115.955 115.909 0.046 RESID 170 (L): CA 54.925 54.925 54.708 0.217 RESID 170 (L): H 7.761 7.761 7.666 0.095 RESID 171 (G): N 106.618 106.618 106.399 0.219 RESID 171 (G): CA 45.188 45.188 45.524 -0.336 RESID 171 (G): H 7.734 7.734 7.708 0.026 RESID 172 (F): N 123.738 123.738 121.285 2.453 RESID 172 (F): CA 57.734 57.734 56.038 1.696 RESID 172 (F): H 8.125 8.125 8.139 -0.014 RESID 173 (R): N 126.794 126.794 125.289 1.505 RESID 173 (R): CA 55.154 55.154 56.026 -0.872 RESID 173 (R): H 5.925 5.925 7.649 -1.724 RESID 174 (P): HA 4.175 4.175 4.508 -0.333 RESID 174 (P): CA 65.163 65.163 65.255 -0.092 RESID 175 (E): N 112.619 112.619 117.132 -4.513 RESID 175 (E): CA 56.944 56.944 57.063 -0.119 RESID 175 (E): H 8.966 8.966 8.565 0.401 RESID 176 (Y): N 122.386 122.386 119.517 2.869 RESID 176 (Y): CA 52.993 52.993 58.813 -5.821 RESID 176 (Y): H 7.514 7.514 7.097 0.417 RESID 177 (S): N 112.252 112.252 116.534 -4.282 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.644 -1.518 RESID 178 (A): N 121.897 121.897 124.344 -2.447 RESID 178 (A): CA 53.959 53.959 55.364 -1.405 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.070 -4.707 RESID 179 (S): CA 58.892 58.892 59.774 -0.882 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.290 -0.950 RESID 180 (Q): CA 55.953 55.953 55.774 0.179 RESID 180 (Q): H 7.598 7.598 7.271 0.327 RESID 181 (L): N 119.508 119.508 121.474 -1.966 RESID 181 (L): CA 55.136 55.136 55.259 -0.123 RESID 181 (L): H 7.652 7.652 7.494 0.158 RESID 182 (K): N 128.519 128.519 125.111 3.408 RESID 182 (K): CA 58.640 58.640 58.047 0.593 RESID 182 (K): H 9.088 9.088 8.722 0.366 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.387 -0.485 RESID 183 (G): H 8.929 8.929 8.705 0.224 RESID 184 (F): N 122.827 122.827 123.305 -0.478 RESID 184 (F): CA 61.614 61.614 61.995 -0.381 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.519 -6.866 RESID 185 (S): CA 60.578 60.578 61.420 -0.842 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 121.110 -1.272 RESID 186 (L): CA 54.698 54.698 54.454 0.244 RESID 186 (L): H 7.401 7.401 7.342 0.059 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.762 0.368 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.072 -1.820 RESID 188 (A): CA 51.748 51.748 52.148 -0.400 RESID 188 (A): H 8.753 8.753 8.405 0.348 RESID 189 (T): N 118.939 118.939 117.793 1.146 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.271 -0.690 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.682 -3.882 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.942 -0.702 RESID 194 (A): CA 54.811 54.811 55.124 -0.313 RESID 194 (A): H 7.627 7.627 7.696 -0.069 RESID 195 (L): N 118.009 118.009 118.842 -0.833 RESID 195 (L): CA 57.254 57.254 57.831 -0.577 RESID 195 (L): H 8.075 8.075 7.712 0.363 RESID 196 (K): N 118.919 118.919 119.272 -0.353 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.774 -3.476 RESID 197 (K): CA 58.085 58.085 59.168 -1.083 RESID 197 (K): H 7.322 7.322 7.864 -0.542 RESID 198 (Q): N 115.826 115.826 117.156 -1.330 RESID 198 (Q): CA 57.281 57.281 57.242 0.039 RESID 198 (Q): H 7.315 7.315 7.685 -0.370 RESID 199 (L): N 117.828 117.828 122.427 -4.599 RESID 199 (L): CA 51.380 51.380 52.092 -0.712 RESID 199 (L): H 8.025 8.025 8.281 -0.256 RESID 200 (P): CA 63.527 63.527 64.263 -0.736 RESID 201 (G): N 108.409 108.409 107.202 1.207 RESID 201 (G): CA 44.297 44.297 46.195 -1.898 RESID 201 (G): H 8.370 8.370 8.418 -0.048 RESID 202 (V): N 120.044 120.044 123.393 -3.349 RESID 202 (V): CA 61.298 61.298 62.369 -1.071 RESID 202 (V): H 8.050 8.050 7.995 0.055 RESID 203 (K): N 124.891 124.891 122.074 2.817 RESID 203 (K): CA 55.636 55.636 55.540 0.096 RESID 203 (K): H 8.350 8.350 7.901 0.449 RESID 204 (S): N 117.895 117.895 117.753 0.142 RESID 204 (S): CA 57.849 57.849 58.931 -1.082 RESID 204 (S): H 8.375 8.375 8.316 0.059 RESID 205 (E): N 123.136 123.136 122.346 0.790 RESID 205 (E): CA 56.237 56.237 55.323 0.914 RESID 205 (E): H 8.516 8.516 8.843 -0.327 RESID 206 (G): N 109.546 109.546 108.541 1.005 RESID 206 (G): CA 44.867 44.867 44.890 -0.023 RESID 206 (G): H 8.378 8.378 8.172 0.206 RESID 207 (K): N 120.795 120.795 122.602 -1.807 RESID 207 (K): CA 55.675 55.675 55.904 -0.229 RESID 207 (K): H 8.120 8.120 8.308 -0.188 RESID 208 (R): N 122.719 122.719 123.938 -1.219 RESID 208 (R): CA 55.610 55.610 55.658 -0.048 RESID 208 (R): H 8.403 8.403 8.598 -0.195 RESID 209 (K): N 122.771 122.771 124.254 -1.483 RESID 209 (K): CA 56.294 56.294 56.161 0.133 RESID 209 (K): H 8.344 8.344 8.716 -0.372 RESID 210 (G): N 110.488 110.488 111.795 -1.307 RESID 210 (G): CA 45.060 45.060 45.231 -0.171 RESID 210 (G): H 8.587 8.587 8.492 0.095 RESID 211 (D): N 120.011 120.011 120.744 -0.733 RESID 211 (D): CA 53.933 53.933 54.333 -0.400 RESID 211 (D): H 8.192 8.192 8.353 -0.161 RESID 212 (E): N 120.328 120.328 121.897 -1.569 RESID 212 (E): CA 56.435 56.435 56.901 -0.466 RESID 212 (E): H 8.386 8.386 8.970 -0.584 RESID 213 (V): N 119.504 119.504 116.349 3.155 RESID 213 (V): CA 61.539 61.539 62.781 -1.242 RESID 213 (V): H 8.070 8.070 7.671 0.399 N HA C CA CB H RESID 4 (S): -0.105 ----- ----- 0.470 ----- 0.095 RESID 5 (S): 0.322 ----- ----- -0.068 ----- -0.133 RESID 6 (D): -3.248 ----- ----- -0.441 ----- -0.372 RESID 7 (K): 0.343 ----- ----- -0.898 ----- 0.236 RESID 8 (L): 1.388 ----- ----- -0.033 ----- 0.066 RESID 9 (Y): -5.333 ----- ----- -2.242 ----- -0.716 RESID 10 (R): 0.284 ----- ----- -0.654 ----- -0.518 RESID 11 (V): -1.860 ----- ----- -1.542 ----- 0.108 RESID 12 (E): -4.952 ----- ----- -0.515 ----- 0.031 RESID 13 (Y): -1.903 ----- ----- -0.632 ----- -0.561 RESID 14 (A): -1.771 ----- ----- 0.873 ----- 0.646 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.949 RESID 16 (S): 3.784 ----- ----- 0.038 ----- 0.313 RESID 17 (G): 2.284 ----- ----- 0.112 ----- 0.426 RESID 18 (R): -4.665 ----- ----- -0.099 ----- 0.896 RESID 19 (A): 0.965 ----- ----- -0.509 ----- 0.708 RESID 20 (S): -1.268 ----- ----- 0.076 ----- 0.290 RESID 21 (C): 0.051 ----- ----- -1.763 ----- -0.675 RESID 22 (K): -1.025 ----- ----- -1.719 ----- 0.406 RESID 23 (K): 2.074 ----- ----- -0.991 ----- 1.076 RESID 24 (C): 0.090 ----- ----- 0.928 ----- 0.015 RESID 25 (S): 2.141 ----- ----- 0.820 ----- -0.183 RESID 26 (E): -1.872 ----- ----- -1.632 ----- 0.694 RESID 27 (S): 0.539 ----- ----- 0.044 ----- 0.058 RESID 28 (I): 3.046 ----- ----- -0.493 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.662 ----- ----- -0.185 ----- 0.423 RESID 31 (D): 0.002 ----- ----- 1.108 ----- 0.218 RESID 32 (S): 1.065 ----- ----- 0.069 ----- 0.138 RESID 33 (L): -2.445 ----- ----- 0.380 ----- 0.100 RESID 34 (R): 0.128 ----- ----- -0.581 ----- 0.491 RESID 35 (M): -0.716 ----- ----- -1.371 ----- -0.121 RESID 36 (A): 1.402 ----- ----- -0.745 ----- 0.647 RESID 37 (I): -6.321 ----- ----- 0.652 ----- -0.148 RESID 38 (M): -4.243 ----- ----- -4.161 ----- -0.260 RESID 39 (V): 5.484 ----- ----- 0.147 ----- 0.410 RESID 40 (Q): -0.930 ----- ----- -0.251 ----- -0.228 RESID 42 (P): ----- ----- ----- -1.326 ----- ----- RESID 43 (M): -1.735 ----- ----- -0.483 ----- 0.123 RESID 44 (F): 0.100 ----- ----- -0.320 ----- -0.000 RESID 45 (D): -2.384 ----- ----- -1.425 ----- -0.236 RESID 46 (G): 1.826 ----- ----- -0.713 ----- -0.929 RESID 47 (K): -5.056 ----- ----- -1.574 ----- -0.250 RESID 48 (V): -8.861 ----- ----- -2.865 ----- 0.238 RESID 49 (P): ----- ----- ----- 0.162 ----- ----- RESID 50 (H): 1.238 ----- ----- -1.264 ----- 1.026 RESID 51 (W): -2.973 ----- ----- 0.317 ----- 0.581 RESID 52 (Y): -1.497 ----- ----- -1.315 ----- 0.125 RESID 53 (H): -1.936 ----- ----- 1.458 ----- 0.419 RESID 54 (F): -1.283 ----- ----- 0.982 ----- 0.211 RESID 55 (S): -5.984 ----- ----- -0.466 ----- 0.522 RESID 56 (C): -1.842 ----- ----- 0.516 ----- -1.290 RESID 57 (F): -3.990 ----- ----- -0.792 ----- -0.119 RESID 58 (W): 0.617 ----- ----- -1.540 ----- -1.013 RESID 59 (K): -0.050 ----- ----- -1.264 ----- -0.086 RESID 60 (V): -3.135 ----- ----- -0.700 ----- -0.387 RESID 61 (G): -0.843 ----- ----- 0.862 ----- 0.012 RESID 62 (H): -0.882 ----- ----- -0.332 ----- 0.095 RESID 63 (S): -1.291 ----- ----- -0.708 ----- -0.111 RESID 64 (I): 3.921 ----- ----- -0.862 ----- 0.018 RESID 65 (R): -0.395 ----- ----- 0.277 ----- 0.072 RESID 66 (H): -0.890 ----- ----- -0.765 ----- 0.949 RESID 67 (P): ----- ----- ----- -0.085 ----- ----- RESID 68 (D): -5.597 ----- ----- -1.405 ----- 0.184 RESID 69 (V): 1.205 ----- ----- -1.032 ----- -0.039 RESID 70 (E): -2.648 ----- ----- -0.052 ----- 0.024 RESID 71 (V): -1.885 ----- ----- -0.792 ----- -0.090 RESID 72 (D): 2.775 ----- ----- 0.503 ----- 0.074 RESID 73 (G): -0.554 ----- ----- -1.212 ----- -0.078 RESID 74 (F): -0.617 ----- ----- 0.493 ----- -0.050 RESID 75 (S): -3.524 ----- ----- -0.481 ----- -0.150 RESID 76 (E): -1.137 ----- ----- -0.305 ----- -0.124 RESID 77 (L): -1.689 ----- ----- -0.923 ----- -0.226 RESID 78 (R): -0.734 ----- ----- 0.362 ----- 0.186 RESID 79 (W): -0.150 ----- ----- 0.764 ----- 0.050 RESID 80 (D): -0.347 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.965 ----- ----- -0.320 ----- -0.485 RESID 82 (Q): 2.144 ----- ----- 0.448 ----- 0.371 RESID 83 (Q): -3.895 ----- ----- -0.547 ----- -0.088 RESID 84 (K): -1.366 ----- ----- -0.713 ----- -0.545 RESID 85 (V): 2.062 ----- ----- -0.595 ----- 0.294 RESID 86 (K): -2.253 ----- ----- 0.070 ----- 0.254 RESID 87 (K): -1.492 ----- ----- -1.149 ----- 0.349 RESID 88 (T): 0.600 ----- ----- 0.065 ----- -0.294 RESID 89 (A): 1.425 ----- ----- -0.321 ----- 0.215 RESID 90 (E): -1.607 ----- ----- -0.584 ----- 0.222 RESID 91 (A): -0.737 ----- ----- -0.729 ----- -0.323 RESID 92 (G): 0.512 ----- ----- 0.476 ----- -0.204 RESID 93 (G): -7.370 ----- ----- -0.396 ----- -0.624 RESID 94 (V): -6.348 ----- ----- 0.119 ----- -0.495 RESID 95 (T): -2.523 ----- ----- -0.638 ----- -0.481 RESID 96 (G): -0.327 ----- ----- 0.321 ----- 0.097 RESID 97 (K): -0.976 ----- ----- 0.533 ----- -0.221 RESID 98 (G): -1.509 ----- ----- -0.472 ----- 0.451 RESID 99 (Q): 1.239 ----- ----- 0.203 ----- 0.203 RESID 100 (D): 2.568 ----- ----- 1.434 ----- 0.006 RESID 101 (G): 0.710 ----- ----- -0.156 ----- -0.097 RESID 102 (I): -1.844 ----- ----- 0.504 ----- 0.073 RESID 103 (G): 2.658 ----- ----- -0.203 ----- -0.248 RESID 104 (S): -1.104 ----- ----- 0.011 ----- -0.102 RESID 105 (K): 2.077 ----- ----- -0.744 ----- -0.045 RESID 106 (A): -0.908 ----- ----- 0.644 ----- 0.174 RESID 107 (E): -1.037 ----- ----- -0.036 ----- -0.117 RESID 108 (K): 2.782 ----- ----- -0.558 ----- 0.095 RESID 109 (T): 3.050 ----- ----- 1.308 ----- 0.327 RESID 110 (L): 0.855 ----- ----- -0.931 ----- 0.613 RESID 111 (G): -1.583 ----- ----- 0.487 ----- -0.143 RESID 112 (D): -3.226 ----- ----- -0.400 ----- 0.663 RESID 113 (F): -2.356 ----- ----- 0.266 ----- -0.225 RESID 114 (A): -0.907 ----- ----- 0.133 ----- -0.478 RESID 115 (A): -4.055 ----- ----- -0.552 ----- 0.075 RESID 116 (E): -6.246 ----- ----- -0.596 ----- 0.346 RESID 117 (Y): -2.839 ----- ----- -0.349 ----- -0.509 RESID 118 (A): -1.746 ----- ----- 0.584 ----- 0.592 RESID 119 (K): -2.286 ----- ----- -0.504 ----- -1.989 RESID 120 (S): 3.887 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.600 ----- ----- 0.155 ----- 1.113 RESID 123 (S): 3.770 ----- ----- -0.296 ----- 1.755 RESID 124 (T): 3.659 ----- ----- -0.152 ----- 0.786 RESID 125 (C): -0.079 ----- ----- -1.402 ----- -0.228 RESID 126 (K): 0.764 ----- ----- -1.370 ----- 0.514 RESID 127 (G): 4.131 ----- ----- -0.486 ----- 1.492 RESID 128 (C): 2.058 ----- ----- 0.771 ----- 0.411 RESID 129 (M): -0.143 ----- ----- -0.115 ----- -0.077 RESID 130 (E): -0.919 ----- ----- -1.164 ----- 0.825 RESID 131 (K): -3.262 ----- ----- -0.874 ----- 0.010 RESID 132 (I): -2.428 ----- ----- -0.524 ----- 0.149 RESID 133 (E): 1.750 ----- ----- 1.083 ----- 0.158 RESID 134 (K): -1.221 ----- ----- -0.135 ----- -0.326 RESID 135 (G): -1.337 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.689 ----- ----- -1.714 ----- -0.194 RESID 137 (V): -0.446 ----- ----- 0.486 ----- 0.126 RESID 138 (R): -3.111 ----- ----- -0.989 ----- 0.374 RESID 139 (L): -0.140 ----- ----- -0.724 ----- 0.179 RESID 140 (S): 3.082 ----- ----- -2.750 ----- 0.521 RESID 141 (K): -5.976 ----- ----- 0.223 ----- -0.368 RESID 142 (K): 0.599 ----- ----- -3.112 ----- -0.219 RESID 143 (M): -3.191 ----- ----- -0.260 ----- 0.137 RESID 144 (V): -0.268 ----- ----- 1.664 ----- -0.074 RESID 145 (D): 3.757 ----- ----- -0.033 ----- 1.227 RESID 146 (P): ----- -0.165 ----- -0.353 ----- ----- RESID 147 (E): -1.864 ----- ----- -1.095 ----- -0.042 RESID 148 (K): -0.645 ----- ----- -0.766 ----- 0.331 RESID 149 (P): ----- -0.120 ----- 0.325 ----- ----- RESID 150 (Q): 4.186 ----- ----- -0.429 ----- 1.067 RESID 151 (L): -0.530 ----- ----- -1.174 ----- -0.332 RESID 152 (G): -1.386 ----- ----- -0.485 ----- -0.017 RESID 153 (M): -1.075 ----- ----- -0.630 ----- -0.123 RESID 154 (I): -3.769 ----- ----- -0.333 ----- -0.766 RESID 155 (D): -9.493 ----- ----- 1.270 ----- -0.636 RESID 156 (R): -0.720 ----- ----- -0.359 ----- -0.388 RESID 157 (W): -3.554 ----- ----- 0.313 ----- 0.267 RESID 158 (Y): 0.040 ----- ----- -1.482 ----- 0.649 RESID 159 (H): -0.821 ----- ----- 1.901 ----- 1.264 RESID 160 (P): ----- -0.088 ----- 1.420 ----- ----- RESID 161 (G): -5.448 ----- ----- -0.611 ----- 0.600 RESID 162 (C): 0.590 ----- ----- -0.122 ----- -1.025 RESID 163 (F): 2.826 ----- ----- -0.916 ----- 0.034 RESID 164 (V): -3.694 ----- ----- 0.095 ----- -0.104 RESID 165 (K): -1.244 ----- ----- -0.575 ----- -0.438 RESID 166 (N): -0.050 ----- ----- -0.042 ----- -0.232 RESID 167 (R): -0.912 ----- ----- 0.399 ----- -0.371 RESID 168 (E): -0.996 ----- ----- -0.388 ----- -0.117 RESID 169 (E): 2.641 ----- ----- 0.516 ----- -0.043 RESID 170 (L): 0.046 ----- ----- 0.217 ----- 0.095 RESID 171 (G): 0.219 ----- ----- -0.336 ----- 0.026 RESID 172 (F): 2.453 ----- ----- 1.696 ----- -0.014 RESID 173 (R): 1.505 ----- ----- -0.872 ----- -1.724 RESID 174 (P): ----- -0.333 ----- -0.092 ----- ----- RESID 175 (E): -4.513 ----- ----- -0.119 ----- 0.401 RESID 176 (Y): 2.869 ----- ----- -5.821 ----- 0.417 RESID 177 (S): -4.282 ----- ----- -0.637 ----- -1.518 RESID 178 (A): -2.447 ----- ----- -1.405 ----- -0.092 RESID 179 (S): -4.707 ----- ----- -0.882 ----- -0.769 RESID 180 (Q): -0.950 ----- ----- 0.179 ----- 0.327 RESID 181 (L): -1.966 ----- ----- -0.123 ----- 0.158 RESID 182 (K): 3.408 ----- ----- 0.593 ----- 0.366 RESID 183 (G): -0.996 ----- ----- -0.485 ----- 0.224 RESID 184 (F): -0.478 ----- ----- -0.381 ----- -0.018 RESID 185 (S): -6.866 ----- ----- -0.842 ----- -0.444 RESID 186 (L): -1.272 ----- ----- 0.244 ----- 0.059 RESID 187 (L): -1.278 ----- ----- 0.368 ----- -0.150 RESID 188 (A): -1.820 ----- ----- -0.400 ----- 0.348 RESID 189 (T): 1.146 ----- ----- -0.270 ----- 0.315 RESID 190 (E): -1.772 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.690 ----- ----- -0.295 ----- -0.635 RESID 192 (K): 0.823 ----- ----- 0.377 ----- 0.343 RESID 193 (E): -3.882 ----- ----- -0.860 ----- 0.075 RESID 194 (A): -0.702 ----- ----- -0.313 ----- -0.069 RESID 195 (L): -0.833 ----- ----- -0.577 ----- 0.363 RESID 196 (K): -0.353 ----- ----- -0.153 ----- 0.264 RESID 197 (K): -3.476 ----- ----- -1.083 ----- -0.542 RESID 198 (Q): -1.330 ----- ----- 0.039 ----- -0.370 RESID 199 (L): -4.599 ----- ----- -0.712 ----- -0.256 RESID 200 (P): ----- ----- ----- -0.736 ----- ----- RESID 201 (G): 1.207 ----- ----- -1.898 ----- -0.048 RESID 202 (V): -3.349 ----- ----- -1.071 ----- 0.055 RESID 203 (K): 2.817 ----- ----- 0.096 ----- 0.449 RESID 204 (S): 0.142 ----- ----- -1.082 ----- 0.059 RESID 205 (E): 0.790 ----- ----- 0.914 ----- -0.327 RESID 206 (G): 1.005 ----- ----- -0.023 ----- 0.206 RESID 207 (K): -1.807 ----- ----- -0.229 ----- -0.188 RESID 208 (R): -1.219 ----- ----- -0.048 ----- -0.195 RESID 209 (K): -1.483 ----- ----- 0.133 ----- -0.372 RESID 210 (G): -1.307 ----- ----- -0.171 ----- 0.095 RESID 211 (D): -0.733 ----- ----- -0.400 ----- -0.161 RESID 212 (E): -1.569 ----- ----- -0.466 ----- -0.584 RESID 213 (V): 3.155 ----- ----- -1.242 ----- 0.399 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 199 Average Difference: 0.883 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 4 Average Difference: 0.177 +/- 0.109 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 209 Average Difference: 0.355 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 199 Average Difference: -0.026 +/- 0.521 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.369 -0.320 RESID 4 (S): N 117.200 117.200 116.454 0.746 RESID 4 (S): CA 58.033 58.033 57.521 0.512 RESID 4 (S): H 8.517 8.517 8.055 0.462 RESID 5 (S): N 117.200 117.200 115.523 1.677 RESID 5 (S): CA 57.862 57.862 57.302 0.560 RESID 5 (S): H 8.360 8.360 8.671 -0.311 RESID 6 (D): N 122.367 122.367 120.547 1.820 RESID 6 (D): CA 53.834 53.834 55.067 -1.233 RESID 6 (D): H 8.319 8.319 8.419 -0.100 RESID 7 (K): N 120.499 120.499 119.815 0.684 RESID 7 (K): CA 55.812 55.812 56.646 -0.834 RESID 7 (K): H 8.147 8.147 7.654 0.493 RESID 8 (L): N 123.053 123.053 121.604 1.449 RESID 8 (L): CA 55.461 55.461 55.312 0.149 RESID 8 (L): H 8.763 8.763 8.613 0.150 RESID 9 (Y): N 110.539 110.539 115.934 -5.395 RESID 9 (Y): CA 53.925 53.925 56.193 -2.268 RESID 9 (Y): H 6.704 6.704 7.422 -0.718 RESID 10 (R): N 120.781 120.781 120.497 0.284 RESID 10 (R): CA 54.084 54.084 54.743 -0.659 RESID 10 (R): H 8.290 8.290 8.819 -0.529 RESID 11 (V): N 122.794 122.794 124.669 -1.875 RESID 11 (V): CA 58.094 58.094 59.643 -1.549 RESID 11 (V): H 8.878 8.878 8.776 0.102 RESID 12 (E): N 119.267 119.267 124.226 -4.959 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.285 -1.902 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.355 -1.773 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.015 3.779 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.279 -0.098 RESID 18 (R): H 8.473 8.473 7.581 0.892 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.216 -0.512 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.965 -1.273 RESID 20 (S): CA 56.681 56.681 56.606 0.075 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.228 0.045 RESID 21 (C): CA 57.694 57.694 59.460 -1.766 RESID 21 (C): H 8.043 8.043 8.721 -0.678 RESID 22 (K): N 128.187 128.187 129.212 -1.025 RESID 22 (K): CA 55.880 55.880 57.604 -1.724 RESID 22 (K): H 8.556 8.556 8.154 0.402 RESID 23 (K): N 121.212 121.212 119.129 2.083 RESID 23 (K): CA 57.076 57.076 58.058 -0.982 RESID 23 (K): H 8.954 8.954 7.874 1.080 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.850 0.938 RESID 24 (C): H 8.159 8.159 8.139 0.020 RESID 25 (S): N 116.069 116.069 113.930 2.139 RESID 25 (S): CA 61.034 61.034 60.215 0.820 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.477 -1.877 RESID 26 (E): CA 55.136 55.136 56.769 -1.633 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.791 0.043 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.553 3.042 RESID 28 (I): CA 58.173 58.173 58.670 -0.497 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.176 0.403 RESID 30 (K): N 125.063 125.063 123.405 1.658 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.687 1.059 RESID 32 (S): CA 58.427 58.427 58.359 0.068 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.420 0.374 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.087 -0.592 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.350 -0.743 RESID 35 (M): CA 53.003 53.003 54.393 -1.390 RESID 35 (M): H 8.521 8.521 8.658 -0.137 RESID 36 (A): N 123.494 123.494 122.109 1.385 RESID 36 (A): CA 49.299 49.299 50.034 -0.735 RESID 36 (A): H 9.440 9.440 8.811 0.629 RESID 37 (I): N 116.136 116.136 122.172 -6.036 RESID 37 (I): CA 59.805 59.805 59.623 0.181 RESID 37 (I): H 7.849 7.849 8.009 -0.160 RESID 38 (M): N 125.094 125.094 129.241 -4.147 RESID 38 (M): CA 52.292 52.292 57.002 -4.710 RESID 38 (M): H 8.242 8.242 8.524 -0.282 RESID 39 (V): N 121.400 121.400 118.065 3.335 RESID 39 (V): CA 59.383 59.383 61.277 -1.894 RESID 39 (V): H 8.523 8.523 7.561 0.962 RESID 40 (Q): N 123.935 123.935 126.076 -2.141 RESID 40 (Q): CA 55.578 55.578 56.473 -0.895 RESID 40 (Q): H 8.402 8.402 8.667 -0.265 RESID 42 (P): CA 62.881 62.881 64.410 -1.529 RESID 43 (M): N 116.094 116.094 116.025 0.069 RESID 43 (M): CA 55.596 55.596 55.841 -0.245 RESID 43 (M): H 8.014 8.014 7.821 0.193 RESID 44 (F): N 115.285 115.285 113.321 1.964 RESID 44 (F): CA 54.826 54.826 55.378 -0.552 RESID 44 (F): H 7.038 7.038 7.051 -0.013 RESID 45 (D): N 118.794 118.794 123.003 -4.209 RESID 45 (D): CA 53.162 53.162 56.325 -3.163 RESID 45 (D): H 8.373 8.373 8.674 -0.301 RESID 46 (G): N 110.990 110.990 110.049 0.941 RESID 46 (G): CA 44.234 44.234 44.939 -0.705 RESID 46 (G): H 7.382 7.382 8.141 -0.759 RESID 47 (K): N 116.894 116.894 121.649 -4.755 RESID 47 (K): CA 54.030 54.030 55.518 -1.488 RESID 47 (K): H 8.049 8.049 8.333 -0.284 RESID 48 (V): N 116.436 116.436 124.271 -7.835 RESID 48 (V): CA 56.703 56.703 58.302 -1.599 RESID 48 (V): H 8.920 8.920 8.865 0.055 RESID 49 (P): CA 61.596 61.596 61.378 0.218 RESID 50 (H): N 124.294 124.294 123.050 1.244 RESID 50 (H): CA 53.907 53.907 55.103 -1.196 RESID 50 (H): H 8.678 8.678 7.616 1.062 RESID 51 (W): N 121.479 121.479 124.450 -2.971 RESID 51 (W): CA 57.129 57.129 56.820 0.309 RESID 51 (W): H 8.756 8.756 8.179 0.577 RESID 52 (Y): N 114.163 114.163 115.651 -1.488 RESID 52 (Y): CA 56.066 56.066 57.394 -1.327 RESID 52 (Y): H 9.313 9.313 9.202 0.111 RESID 53 (H): N 118.763 118.763 120.697 -1.934 RESID 53 (H): CA 59.604 59.604 58.148 1.456 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.313 -1.275 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.293 0.208 RESID 55 (S): N 108.978 108.978 114.951 -5.973 RESID 55 (S): CA 61.219 61.219 61.688 -0.469 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.566 -1.827 RESID 56 (C): CA 62.790 62.790 62.276 0.514 RESID 56 (C): H 7.016 7.016 8.303 -1.287 RESID 57 (F): N 117.761 117.761 121.689 -3.928 RESID 57 (F): CA 60.929 60.929 61.570 -0.641 RESID 57 (F): H 8.017 8.017 8.162 -0.145 RESID 58 (W): N 114.702 114.702 113.987 0.715 RESID 58 (W): CA 56.453 56.453 58.004 -1.551 RESID 58 (W): H 6.496 6.496 7.510 -1.014 RESID 59 (K): N 117.393 117.393 118.753 -1.360 RESID 59 (K): CA 56.514 56.514 57.825 -1.311 RESID 59 (K): H 7.539 7.539 7.631 -0.092 RESID 60 (V): N 114.682 114.682 117.679 -2.997 RESID 60 (V): CA 62.105 62.105 62.506 -0.401 RESID 60 (V): H 7.072 7.072 7.361 -0.289 RESID 61 (G): N 105.827 105.827 106.664 -0.837 RESID 61 (G): CA 45.394 45.394 44.547 0.847 RESID 61 (G): H 7.428 7.428 7.345 0.083 RESID 62 (H): N 119.294 119.294 120.535 -1.241 RESID 62 (H): CA 55.540 55.540 56.128 -0.588 RESID 62 (H): H 7.560 7.560 7.285 0.275 RESID 63 (S): N 116.800 116.800 117.366 -0.566 RESID 63 (S): CA 57.052 57.052 57.294 -0.242 RESID 63 (S): H 8.374 8.374 8.472 -0.098 RESID 64 (I): N 125.724 125.724 121.770 3.954 RESID 64 (I): CA 60.192 60.192 61.096 -0.903 RESID 64 (I): H 8.765 8.765 8.741 0.024 RESID 65 (R): N 126.352 126.352 126.725 -0.373 RESID 65 (R): CA 56.787 56.787 56.068 0.719 RESID 65 (R): H 8.989 8.989 8.825 0.164 RESID 66 (H): N 115.852 115.852 117.596 -1.744 RESID 66 (H): CA 51.801 51.801 52.645 -0.844 RESID 66 (H): H 8.828 8.828 7.909 0.919 RESID 67 (P): CA 65.218 65.218 65.310 -0.092 RESID 68 (D): N 110.757 110.757 116.432 -5.675 RESID 68 (D): CA 54.924 54.924 56.444 -1.520 RESID 68 (D): H 8.534 8.534 8.344 0.190 RESID 69 (V): N 114.622 114.622 113.339 1.283 RESID 69 (V): CA 62.228 62.228 63.541 -1.313 RESID 69 (V): H 7.165 7.165 7.176 -0.011 RESID 70 (E): N 115.759 115.759 118.366 -2.607 RESID 70 (E): CA 57.436 57.436 57.499 -0.063 RESID 70 (E): H 7.841 7.841 7.820 0.021 RESID 71 (V): N 117.015 117.015 118.893 -1.878 RESID 71 (V): CA 60.245 60.245 61.043 -0.798 RESID 71 (V): H 7.807 7.807 7.903 -0.096 RESID 72 (D): N 131.432 131.432 128.662 2.770 RESID 72 (D): CA 55.707 55.707 55.212 0.495 RESID 72 (D): H 9.015 9.015 8.944 0.071 RESID 73 (G): N 112.946 112.946 113.507 -0.561 RESID 73 (G): CA 44.920 44.920 46.134 -1.214 RESID 73 (G): H 8.675 8.675 8.755 -0.080 RESID 74 (F): N 122.533 122.533 123.153 -0.620 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.670 -3.516 RESID 75 (S): CA 60.174 60.174 60.655 -0.481 RESID 75 (S): H 8.686 8.686 8.839 -0.153 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.290 -0.303 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.932 -1.697 RESID 77 (L): CA 53.829 53.829 54.758 -0.930 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.749 -0.743 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.434 0.184 RESID 79 (W): N 124.564 124.564 124.719 -0.155 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.824 -0.339 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.696 -0.971 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.134 2.142 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.636 -3.893 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.002 2.051 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.467 -2.246 RESID 86 (K): CA 60.312 60.312 60.240 0.072 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 119.021 -1.499 RESID 87 (K): CA 58.507 58.507 59.650 -1.143 RESID 87 (K): H 8.643 8.643 8.294 0.349 RESID 88 (T): N 116.017 116.017 115.668 0.349 RESID 88 (T): CA 66.081 66.081 66.173 -0.092 RESID 88 (T): H 7.837 7.837 8.114 -0.278 RESID 89 (A): N 123.210 123.210 121.394 1.816 RESID 89 (A): CA 54.197 54.197 54.404 -0.207 RESID 89 (A): H 7.830 7.830 7.596 0.234 RESID 90 (E): N 116.765 116.765 119.834 -3.069 RESID 90 (E): CA 57.866 57.866 58.066 -0.200 RESID 90 (E): H 7.712 7.712 7.462 0.250 RESID 91 (A): N 120.568 120.568 122.394 -1.826 RESID 91 (A): CA 52.512 52.512 52.724 -0.212 RESID 91 (A): H 7.473 7.473 7.750 -0.277 RESID 92 (G): N 106.372 106.372 109.806 -3.434 RESID 92 (G): CA 45.200 45.200 45.470 -0.270 RESID 92 (G): H 7.896 7.896 8.572 -0.676 RESID 93 (G): N 106.355 106.355 112.044 -5.689 RESID 93 (G): CA 44.404 44.404 44.202 0.202 RESID 93 (G): H 7.772 7.772 7.683 0.089 RESID 94 (V): N 118.147 118.147 117.243 0.904 RESID 94 (V): CA 61.921 61.921 62.554 -0.633 RESID 94 (V): H 7.838 7.838 8.267 -0.429 RESID 95 (T): N 116.905 116.905 120.142 -3.237 RESID 95 (T): CA 61.544 61.544 62.976 -1.432 RESID 95 (T): H 8.147 8.147 8.041 0.106 RESID 96 (G): N 110.815 110.815 110.396 0.419 RESID 96 (G): CA 44.858 44.858 46.026 -1.168 RESID 96 (G): H 8.318 8.318 8.614 -0.296 RESID 97 (K): N 120.781 120.781 124.035 -3.254 RESID 97 (K): CA 55.966 55.966 55.513 0.453 RESID 97 (K): H 8.245 8.245 8.469 -0.224 RESID 98 (G): N 109.911 109.911 107.419 2.492 RESID 98 (G): CA 45.016 45.016 44.060 0.956 RESID 98 (G): H 8.485 8.485 7.510 0.975 RESID 99 (Q): N 119.745 119.745 117.956 1.789 RESID 99 (Q): CA 55.478 55.478 56.402 -0.924 RESID 99 (Q): H 8.291 8.291 8.512 -0.221 RESID 100 (D): N 120.767 120.767 119.510 1.257 RESID 100 (D): CA 54.258 54.258 54.048 0.210 RESID 100 (D): H 8.372 8.372 7.838 0.534 RESID 101 (G): N 108.642 108.642 112.241 -3.599 RESID 101 (G): CA 45.087 45.087 45.389 -0.302 RESID 101 (G): H 8.273 8.273 8.618 -0.345 RESID 102 (I): N 119.653 119.653 117.565 2.088 RESID 102 (I): CA 61.114 61.114 61.420 -0.306 RESID 102 (I): H 7.990 7.990 7.925 0.065 RESID 103 (G): N 112.288 112.288 111.637 0.651 RESID 103 (G): CA 44.990 44.990 44.689 0.301 RESID 103 (G): H 8.517 8.517 8.031 0.486 RESID 104 (S): N 115.552 115.552 114.849 0.703 RESID 104 (S): CA 58.120 58.120 57.736 0.384 RESID 104 (S): H 8.163 8.163 8.155 0.008 RESID 105 (K): N 122.601 122.601 118.019 4.582 RESID 105 (K): CA 56.058 56.058 56.352 -0.294 RESID 105 (K): H 8.337 8.337 8.573 -0.236 RESID 106 (A): N 124.219 124.219 123.269 0.950 RESID 106 (A): CA 52.213 52.213 52.227 -0.014 RESID 106 (A): H 8.153 8.153 7.630 0.523 RESID 107 (E): N 119.472 119.472 122.505 -3.033 RESID 107 (E): CA 55.794 55.794 57.065 -1.271 RESID 107 (E): H 8.239 8.239 8.693 -0.454 RESID 108 (K): N 123.677 123.677 124.205 -0.528 RESID 108 (K): CA 56.383 56.383 57.352 -0.969 RESID 108 (K): H 8.605 8.605 8.707 -0.103 RESID 109 (T): N 115.958 115.958 117.286 -1.328 RESID 109 (T): CA 62.041 62.041 61.987 0.054 RESID 109 (T): H 8.021 8.021 8.026 -0.005 RESID 110 (L): N 127.056 127.056 127.084 -0.028 RESID 110 (L): CA 54.258 54.258 55.205 -0.947 RESID 110 (L): H 8.920 8.920 8.296 0.624 RESID 111 (G): N 106.863 106.863 108.507 -1.644 RESID 111 (G): CA 45.622 45.622 45.310 0.312 RESID 111 (G): H 8.418 8.418 8.533 -0.115 RESID 112 (D): N 115.365 115.365 118.261 -2.896 RESID 112 (D): CA 53.565 53.565 54.210 -0.645 RESID 112 (D): H 8.680 8.680 8.088 0.592 RESID 113 (F): N 115.749 115.749 117.804 -2.055 RESID 113 (F): CA 56.112 56.112 55.876 0.236 RESID 113 (F): H 7.232 7.232 7.469 -0.237 RESID 114 (A): N 123.603 123.603 124.442 -0.839 RESID 114 (A): CA 50.537 50.537 50.389 0.148 RESID 114 (A): H 8.392 8.392 8.844 -0.452 RESID 115 (A): N 118.473 118.473 122.530 -4.057 RESID 115 (A): CA 50.203 50.203 50.754 -0.551 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.103 -6.256 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.140 -2.841 RESID 117 (Y): CA 57.752 57.752 58.102 -0.351 RESID 117 (Y): H 7.921 7.921 8.431 -0.510 RESID 118 (A): N 124.586 124.586 126.325 -1.739 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.697 0.593 RESID 119 (K): N 121.852 121.852 124.142 -2.290 RESID 119 (K): CA 58.120 58.120 58.630 -0.510 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.460 3.890 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.383 0.165 RESID 122 (R): N 114.994 114.994 119.598 -4.604 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.222 3.772 RESID 123 (S): CA 57.611 57.611 57.909 -0.298 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.738 3.656 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.899 0.786 RESID 125 (C): N 126.502 126.502 126.586 -0.084 RESID 125 (C): CA 57.197 57.197 58.599 -1.401 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.625 0.769 RESID 126 (K): CA 55.136 55.136 56.503 -1.367 RESID 126 (K): H 8.638 8.638 8.122 0.516 RESID 127 (G): N 111.594 111.594 107.464 4.130 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.530 2.061 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.443 -0.147 RESID 129 (M): CA 56.505 56.505 56.618 -0.113 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.744 -3.272 RESID 131 (K): CA 56.014 56.014 56.898 -0.884 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.670 -2.429 RESID 132 (I): CA 60.376 60.376 60.894 -0.518 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.182 1.748 RESID 133 (E): CA 56.198 56.198 55.116 1.082 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.437 -1.226 RESID 134 (K): CA 57.971 57.971 58.107 -0.136 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.043 -1.340 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.844 -0.195 RESID 137 (V): N 122.636 122.636 123.087 -0.451 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.586 -3.116 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.551 0.372 RESID 139 (L): N 121.615 121.615 121.762 -0.147 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.643 3.123 RESID 140 (S): CA 54.504 54.504 57.224 -2.720 RESID 140 (S): H 9.278 9.278 8.743 0.535 RESID 141 (K): N 118.714 118.714 124.364 -5.650 RESID 141 (K): CA 54.680 54.680 54.563 0.117 RESID 141 (K): H 7.840 7.840 8.318 -0.478 RESID 142 (K): N 126.494 126.494 127.337 -0.843 RESID 142 (K): CA 54.522 54.522 57.459 -2.937 RESID 142 (K): H 8.063 8.063 8.529 -0.466 RESID 143 (M): N 119.894 119.894 122.517 -2.623 RESID 143 (M): CA 54.675 54.675 54.223 0.452 RESID 143 (M): H 8.804 8.804 8.654 0.150 RESID 144 (V): N 122.028 122.028 120.361 1.667 RESID 144 (V): CA 61.645 61.645 58.983 2.662 RESID 144 (V): H 8.193 8.193 8.264 -0.071 RESID 145 (D): N 131.694 131.694 123.237 8.457 RESID 145 (D): CA 50.326 50.326 50.767 -0.440 RESID 145 (D): H 9.811 9.811 8.481 1.330 RESID 146 (P): HA 4.108 4.108 4.291 -0.183 RESID 146 (P): CA 64.107 64.107 64.908 -0.801 RESID 147 (E): N 115.294 115.294 117.894 -2.600 RESID 147 (E): CA 56.541 56.541 57.419 -0.878 RESID 147 (E): H 8.320 8.320 8.338 -0.018 RESID 148 (K): N 117.929 117.929 118.546 -0.617 RESID 148 (K): CA 53.097 53.097 52.792 0.305 RESID 148 (K): H 7.660 7.660 7.751 -0.091 RESID 149 (P): HA 4.233 4.233 4.349 -0.116 RESID 149 (P): CA 64.886 64.886 64.555 0.332 RESID 150 (Q): N 119.531 119.531 115.318 4.213 RESID 150 (Q): CA 56.883 56.883 57.353 -0.470 RESID 150 (Q): H 9.378 9.378 8.257 1.121 RESID 151 (L): N 117.441 117.441 118.050 -0.609 RESID 151 (L): CA 54.333 54.333 55.580 -1.247 RESID 151 (L): H 7.142 7.142 7.428 -0.286 RESID 152 (G): N 103.991 103.991 105.383 -1.392 RESID 152 (G): CA 44.272 44.272 44.714 -0.442 RESID 152 (G): H 7.441 7.441 7.442 -0.001 RESID 153 (M): N 120.094 120.094 120.725 -0.631 RESID 153 (M): CA 55.456 55.456 56.090 -0.634 RESID 153 (M): H 8.224 8.224 8.268 -0.044 RESID 154 (I): N 121.419 121.419 125.463 -4.044 RESID 154 (I): CA 58.867 58.867 59.234 -0.367 RESID 154 (I): H 8.168 8.168 8.437 -0.269 RESID 155 (D): N 118.739 118.739 128.122 -9.383 RESID 155 (D): CA 55.803 55.803 54.527 1.276 RESID 155 (D): H 7.966 7.966 8.593 -0.627 RESID 156 (R): N 123.603 123.603 124.310 -0.707 RESID 156 (R): CA 54.689 54.689 55.049 -0.360 RESID 156 (R): H 7.803 7.803 8.185 -0.382 RESID 157 (W): N 122.394 122.394 125.945 -3.551 RESID 157 (W): CA 56.769 56.769 56.450 0.319 RESID 157 (W): H 8.527 8.527 8.258 0.269 RESID 158 (Y): N 114.400 114.400 114.359 0.041 RESID 158 (Y): CA 56.389 56.389 57.873 -1.484 RESID 158 (Y): H 9.752 9.752 9.101 0.651 RESID 159 (H): N 120.603 120.603 121.431 -0.828 RESID 159 (H): CA 57.330 57.330 55.421 1.909 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.189 -0.093 RESID 160 (P): CA 67.118 67.118 65.701 1.417 RESID 161 (G): N 102.275 102.275 107.727 -5.452 RESID 161 (G): CA 46.543 46.543 47.157 -0.614 RESID 161 (G): H 9.233 9.233 8.636 0.597 RESID 162 (C): N 122.207 122.207 121.618 0.589 RESID 162 (C): CA 62.166 62.166 62.288 -0.122 RESID 162 (C): H 7.172 7.172 8.199 -1.027 RESID 163 (F): N 123.835 123.835 121.013 2.822 RESID 163 (F): CA 60.820 60.820 61.742 -0.923 RESID 163 (F): H 8.659 8.659 8.632 0.027 RESID 164 (V): N 115.858 115.858 119.571 -3.713 RESID 164 (V): CA 66.673 66.673 66.593 0.080 RESID 164 (V): H 8.235 8.235 8.349 -0.114 RESID 165 (K): N 118.473 118.473 119.711 -1.238 RESID 165 (K): CA 58.727 58.727 59.306 -0.579 RESID 165 (K): H 7.511 7.511 7.952 -0.441 RESID 166 (N): N 115.649 115.649 115.697 -0.048 RESID 166 (N): CA 52.635 52.635 52.678 -0.043 RESID 166 (N): H 7.171 7.171 7.407 -0.236 RESID 167 (R): N 119.145 119.145 120.062 -0.917 RESID 167 (R): CA 60.481 60.481 60.088 0.393 RESID 167 (R): H 7.119 7.119 7.493 -0.374 RESID 168 (E): N 118.509 118.509 119.505 -0.996 RESID 168 (E): CA 59.103 59.103 59.489 -0.386 RESID 168 (E): H 8.424 8.424 8.542 -0.118 RESID 169 (E): N 122.739 122.739 120.261 2.478 RESID 169 (E): CA 58.892 58.892 58.437 0.455 RESID 169 (E): H 8.395 8.395 8.462 -0.067 RESID 170 (L): N 115.955 115.955 116.314 -0.359 RESID 170 (L): CA 54.925 54.925 54.814 0.111 RESID 170 (L): H 7.761 7.761 7.683 0.078 RESID 171 (G): N 106.618 106.618 106.262 0.356 RESID 171 (G): CA 45.188 45.188 45.569 -0.381 RESID 171 (G): H 7.734 7.734 7.629 0.105 RESID 172 (F): N 123.738 123.738 121.259 2.479 RESID 172 (F): CA 57.734 57.734 56.020 1.714 RESID 172 (F): H 8.125 8.125 8.129 -0.004 RESID 173 (R): N 126.794 126.794 125.264 1.530 RESID 173 (R): CA 55.154 55.154 56.011 -0.857 RESID 173 (R): H 5.925 5.925 7.611 -1.686 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 117.136 -4.517 RESID 175 (E): CA 56.944 56.944 57.061 -0.117 RESID 175 (E): H 8.966 8.966 8.627 0.339 RESID 176 (Y): N 122.386 122.386 119.268 3.118 RESID 176 (Y): CA 52.993 52.993 58.727 -5.734 RESID 176 (Y): H 7.514 7.514 7.076 0.438 RESID 177 (S): N 112.252 112.252 116.607 -4.355 RESID 177 (S): CA 55.415 55.415 56.045 -0.630 RESID 177 (S): H 8.126 8.126 9.643 -1.517 RESID 178 (A): N 121.897 121.897 124.351 -2.454 RESID 178 (A): CA 53.959 53.959 55.367 -1.408 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.072 -4.709 RESID 179 (S): CA 58.892 58.892 59.777 -0.885 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.264 -0.924 RESID 180 (Q): CA 55.953 55.953 55.765 0.188 RESID 180 (Q): H 7.598 7.598 7.276 0.322 RESID 181 (L): N 119.508 119.508 121.494 -1.986 RESID 181 (L): CA 55.136 55.136 55.275 -0.139 RESID 181 (L): H 7.652 7.652 7.502 0.150 RESID 182 (K): N 128.519 128.519 125.108 3.411 RESID 182 (K): CA 58.640 58.640 58.052 0.588 RESID 182 (K): H 9.088 9.088 8.736 0.352 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.308 -0.481 RESID 184 (F): CA 61.614 61.614 61.988 -0.374 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.536 -6.883 RESID 185 (S): CA 60.578 60.578 61.408 -0.830 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.433 0.265 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.095 -1.296 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.076 -1.824 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.408 0.345 RESID 189 (T): N 118.939 118.939 117.800 1.139 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.259 -1.774 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.269 -0.688 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.685 -3.885 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.948 -0.708 RESID 194 (A): CA 54.811 54.811 55.125 -0.314 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.849 -0.840 RESID 195 (L): CA 57.254 57.254 57.839 -0.585 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.268 -0.349 RESID 196 (K): CA 59.454 59.454 59.612 -0.158 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.651 -3.353 RESID 197 (K): CA 58.085 58.085 59.085 -1.000 RESID 197 (K): H 7.322 7.322 7.840 -0.518 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.248 0.033 RESID 198 (Q): H 7.315 7.315 7.687 -0.372 RESID 199 (L): N 117.828 117.828 122.457 -4.629 RESID 199 (L): CA 51.380 51.380 52.091 -0.711 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 63.679 -0.152 RESID 201 (G): N 108.409 108.409 107.701 0.708 RESID 201 (G): CA 44.297 44.297 45.144 -0.847 RESID 201 (G): H 8.370 8.370 8.224 0.146 RESID 202 (V): N 120.044 120.044 122.599 -2.555 RESID 202 (V): CA 61.298 61.298 62.437 -1.139 RESID 202 (V): H 8.050 8.050 8.229 -0.179 RESID 203 (K): N 124.891 124.891 126.773 -1.882 RESID 203 (K): CA 55.636 55.636 55.048 0.588 RESID 203 (K): H 8.350 8.350 8.087 0.263 RESID 204 (S): N 117.895 117.895 116.359 1.536 RESID 204 (S): CA 57.849 57.849 59.474 -1.625 RESID 204 (S): H 8.375 8.375 8.429 -0.054 RESID 205 (E): N 123.136 123.136 128.479 -5.343 RESID 205 (E): CA 56.237 56.237 56.363 -0.126 RESID 205 (E): H 8.516 8.516 8.526 -0.010 RESID 206 (G): N 109.546 109.546 109.638 -0.092 RESID 206 (G): CA 44.867 44.867 45.324 -0.457 RESID 206 (G): H 8.378 8.378 8.681 -0.303 RESID 207 (K): N 120.795 120.795 123.683 -2.888 RESID 207 (K): CA 55.675 55.675 57.494 -1.819 RESID 207 (K): H 8.120 8.120 8.393 -0.273 RESID 208 (R): N 122.719 122.719 119.266 3.453 RESID 208 (R): CA 55.610 55.610 55.954 -0.344 RESID 208 (R): H 8.403 8.403 8.423 -0.020 RESID 209 (K): N 122.771 122.771 117.802 4.969 RESID 209 (K): CA 56.294 56.294 57.459 -1.165 RESID 209 (K): H 8.344 8.344 7.806 0.538 RESID 210 (G): N 110.488 110.488 109.084 1.404 RESID 210 (G): CA 45.060 45.060 44.875 0.185 RESID 210 (G): H 8.587 8.587 8.290 0.297 RESID 211 (D): N 120.011 120.011 122.313 -2.302 RESID 211 (D): CA 53.933 53.933 53.276 0.657 RESID 211 (D): H 8.192 8.192 8.151 0.041 RESID 212 (E): N 120.328 120.328 118.651 1.677 RESID 212 (E): CA 56.435 56.435 55.941 0.494 RESID 212 (E): H 8.386 8.386 8.424 -0.038 RESID 213 (V): N 119.504 119.504 116.238 3.266 RESID 213 (V): CA 61.539 61.539 62.597 -1.058 RESID 213 (V): H 8.070 8.070 8.154 -0.084 N HA C CA CB H RESID 4 (S): 0.746 ----- ----- 0.512 ----- 0.462 RESID 5 (S): 1.677 ----- ----- 0.560 ----- -0.311 RESID 6 (D): 1.820 ----- ----- -1.233 ----- -0.100 RESID 7 (K): 0.684 ----- ----- -0.834 ----- 0.493 RESID 8 (L): 1.449 ----- ----- 0.149 ----- 0.150 RESID 9 (Y): -5.395 ----- ----- -2.268 ----- -0.718 RESID 10 (R): 0.284 ----- ----- -0.659 ----- -0.529 RESID 11 (V): -1.875 ----- ----- -1.549 ----- 0.102 RESID 12 (E): -4.959 ----- ----- -0.520 ----- 0.022 RESID 13 (Y): -1.902 ----- ----- -0.634 ----- -0.564 RESID 14 (A): -1.773 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.796 ----- ----- -0.486 ----- -1.951 RESID 16 (S): 3.779 ----- ----- 0.035 ----- 0.311 RESID 17 (G): 2.283 ----- ----- 0.110 ----- 0.425 RESID 18 (R): -4.666 ----- ----- -0.098 ----- 0.892 RESID 19 (A): 0.963 ----- ----- -0.512 ----- 0.706 RESID 20 (S): -1.273 ----- ----- 0.075 ----- 0.289 RESID 21 (C): 0.045 ----- ----- -1.766 ----- -0.678 RESID 22 (K): -1.025 ----- ----- -1.724 ----- 0.402 RESID 23 (K): 2.083 ----- ----- -0.982 ----- 1.080 RESID 24 (C): 0.099 ----- ----- 0.938 ----- 0.020 RESID 25 (S): 2.139 ----- ----- 0.820 ----- -0.180 RESID 26 (E): -1.877 ----- ----- -1.633 ----- 0.695 RESID 27 (S): 0.536 ----- ----- 0.043 ----- 0.058 RESID 28 (I): 3.042 ----- ----- -0.497 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.403 ----- ----- RESID 30 (K): 1.658 ----- ----- -0.187 ----- 0.422 RESID 31 (D): 0.000 ----- ----- 1.104 ----- 0.216 RESID 32 (S): 1.059 ----- ----- 0.068 ----- 0.135 RESID 33 (L): -2.443 ----- ----- 0.374 ----- 0.097 RESID 34 (R): 0.124 ----- ----- -0.592 ----- 0.481 RESID 35 (M): -0.743 ----- ----- -1.390 ----- -0.137 RESID 36 (A): 1.385 ----- ----- -0.735 ----- 0.629 RESID 37 (I): -6.036 ----- ----- 0.181 ----- -0.160 RESID 38 (M): -4.147 ----- ----- -4.710 ----- -0.282 RESID 39 (V): 3.335 ----- ----- -1.894 ----- 0.962 RESID 40 (Q): -2.141 ----- ----- -0.895 ----- -0.265 RESID 42 (P): ----- ----- ----- -1.529 ----- ----- RESID 43 (M): 0.069 ----- ----- -0.245 ----- 0.193 RESID 44 (F): 1.964 ----- ----- -0.552 ----- -0.013 RESID 45 (D): -4.209 ----- ----- -3.163 ----- -0.301 RESID 46 (G): 0.941 ----- ----- -0.705 ----- -0.759 RESID 47 (K): -4.755 ----- ----- -1.488 ----- -0.284 RESID 48 (V): -7.835 ----- ----- -1.599 ----- 0.055 RESID 49 (P): ----- ----- ----- 0.218 ----- ----- RESID 50 (H): 1.244 ----- ----- -1.196 ----- 1.062 RESID 51 (W): -2.971 ----- ----- 0.309 ----- 0.577 RESID 52 (Y): -1.488 ----- ----- -1.327 ----- 0.111 RESID 53 (H): -1.934 ----- ----- 1.456 ----- 0.417 RESID 54 (F): -1.275 ----- ----- 0.976 ----- 0.208 RESID 55 (S): -5.973 ----- ----- -0.469 ----- 0.520 RESID 56 (C): -1.827 ----- ----- 0.514 ----- -1.287 RESID 57 (F): -3.928 ----- ----- -0.641 ----- -0.145 RESID 58 (W): 0.715 ----- ----- -1.551 ----- -1.014 RESID 59 (K): -1.360 ----- ----- -1.311 ----- -0.092 RESID 60 (V): -2.997 ----- ----- -0.401 ----- -0.289 RESID 61 (G): -0.837 ----- ----- 0.847 ----- 0.083 RESID 62 (H): -1.241 ----- ----- -0.588 ----- 0.275 RESID 63 (S): -0.566 ----- ----- -0.242 ----- -0.098 RESID 64 (I): 3.954 ----- ----- -0.903 ----- 0.024 RESID 65 (R): -0.373 ----- ----- 0.719 ----- 0.164 RESID 66 (H): -1.744 ----- ----- -0.844 ----- 0.919 RESID 67 (P): ----- ----- ----- -0.092 ----- ----- RESID 68 (D): -5.675 ----- ----- -1.520 ----- 0.190 RESID 69 (V): 1.283 ----- ----- -1.313 ----- -0.011 RESID 70 (E): -2.607 ----- ----- -0.063 ----- 0.021 RESID 71 (V): -1.878 ----- ----- -0.798 ----- -0.096 RESID 72 (D): 2.770 ----- ----- 0.495 ----- 0.071 RESID 73 (G): -0.561 ----- ----- -1.214 ----- -0.080 RESID 74 (F): -0.620 ----- ----- 0.485 ----- -0.052 RESID 75 (S): -3.516 ----- ----- -0.481 ----- -0.153 RESID 76 (E): -1.136 ----- ----- -0.303 ----- -0.126 RESID 77 (L): -1.697 ----- ----- -0.930 ----- -0.229 RESID 78 (R): -0.743 ----- ----- 0.360 ----- 0.184 RESID 79 (W): -0.155 ----- ----- 0.764 ----- 0.049 RESID 80 (D): -0.339 ----- ----- -0.702 ----- 0.293 RESID 81 (D): -0.971 ----- ----- -0.320 ----- -0.487 RESID 82 (Q): 2.142 ----- ----- 0.446 ----- 0.369 RESID 83 (Q): -3.893 ----- ----- -0.547 ----- -0.089 RESID 84 (K): -1.372 ----- ----- -0.715 ----- -0.547 RESID 85 (V): 2.051 ----- ----- -0.602 ----- 0.289 RESID 86 (K): -2.246 ----- ----- 0.072 ----- 0.252 RESID 87 (K): -1.499 ----- ----- -1.143 ----- 0.349 RESID 88 (T): 0.349 ----- ----- -0.092 ----- -0.278 RESID 89 (A): 1.816 ----- ----- -0.207 ----- 0.234 RESID 90 (E): -3.069 ----- ----- -0.200 ----- 0.250 RESID 91 (A): -1.826 ----- ----- -0.212 ----- -0.277 RESID 92 (G): -3.434 ----- ----- -0.270 ----- -0.676 RESID 93 (G): -5.689 ----- ----- 0.202 ----- 0.089 RESID 94 (V): 0.904 ----- ----- -0.633 ----- -0.429 RESID 95 (T): -3.237 ----- ----- -1.432 ----- 0.106 RESID 96 (G): 0.419 ----- ----- -1.168 ----- -0.296 RESID 97 (K): -3.254 ----- ----- 0.453 ----- -0.224 RESID 98 (G): 2.492 ----- ----- 0.956 ----- 0.975 RESID 99 (Q): 1.789 ----- ----- -0.924 ----- -0.221 RESID 100 (D): 1.257 ----- ----- 0.210 ----- 0.534 RESID 101 (G): -3.599 ----- ----- -0.302 ----- -0.345 RESID 102 (I): 2.088 ----- ----- -0.306 ----- 0.065 RESID 103 (G): 0.651 ----- ----- 0.301 ----- 0.486 RESID 104 (S): 0.703 ----- ----- 0.384 ----- 0.008 RESID 105 (K): 4.582 ----- ----- -0.294 ----- -0.236 RESID 106 (A): 0.950 ----- ----- -0.014 ----- 0.523 RESID 107 (E): -3.033 ----- ----- -1.271 ----- -0.454 RESID 108 (K): -0.528 ----- ----- -0.969 ----- -0.103 RESID 109 (T): -1.328 ----- ----- 0.054 ----- -0.005 RESID 110 (L): -0.028 ----- ----- -0.947 ----- 0.624 RESID 111 (G): -1.644 ----- ----- 0.312 ----- -0.115 RESID 112 (D): -2.896 ----- ----- -0.645 ----- 0.592 RESID 113 (F): -2.055 ----- ----- 0.236 ----- -0.237 RESID 114 (A): -0.839 ----- ----- 0.148 ----- -0.452 RESID 115 (A): -4.057 ----- ----- -0.551 ----- 0.075 RESID 116 (E): -6.256 ----- ----- -0.594 ----- 0.346 RESID 117 (Y): -2.841 ----- ----- -0.351 ----- -0.510 RESID 118 (A): -1.739 ----- ----- 0.584 ----- 0.593 RESID 119 (K): -2.290 ----- ----- -0.510 ----- -1.989 RESID 120 (S): 3.890 ----- ----- -0.286 ----- 0.165 RESID 122 (R): -4.604 ----- ----- 0.154 ----- 1.112 RESID 123 (S): 3.772 ----- ----- -0.298 ----- 1.755 RESID 124 (T): 3.656 ----- ----- -0.154 ----- 0.786 RESID 125 (C): -0.084 ----- ----- -1.401 ----- -0.229 RESID 126 (K): 0.769 ----- ----- -1.367 ----- 0.516 RESID 127 (G): 4.130 ----- ----- -0.487 ----- 1.492 RESID 128 (C): 2.061 ----- ----- 0.771 ----- 0.411 RESID 129 (M): -0.147 ----- ----- -0.113 ----- -0.077 RESID 130 (E): -0.922 ----- ----- -1.162 ----- 0.825 RESID 131 (K): -3.272 ----- ----- -0.884 ----- 0.010 RESID 132 (I): -2.429 ----- ----- -0.518 ----- 0.149 RESID 133 (E): 1.748 ----- ----- 1.082 ----- 0.157 RESID 134 (K): -1.226 ----- ----- -0.136 ----- -0.326 RESID 135 (G): -1.340 ----- ----- -0.015 ----- 0.012 RESID 136 (Q): -2.684 ----- ----- -1.715 ----- -0.195 RESID 137 (V): -0.451 ----- ----- 0.484 ----- 0.125 RESID 138 (R): -3.116 ----- ----- -0.991 ----- 0.372 RESID 139 (L): -0.147 ----- ----- -0.723 ----- 0.179 RESID 140 (S): 3.123 ----- ----- -2.720 ----- 0.535 RESID 141 (K): -5.650 ----- ----- 0.117 ----- -0.478 RESID 142 (K): -0.843 ----- ----- -2.937 ----- -0.466 RESID 143 (M): -2.623 ----- ----- 0.452 ----- 0.150 RESID 144 (V): 1.667 ----- ----- 2.662 ----- -0.071 RESID 145 (D): 8.457 ----- ----- -0.440 ----- 1.330 RESID 146 (P): ----- -0.183 ----- -0.801 ----- ----- RESID 147 (E): -2.600 ----- ----- -0.878 ----- -0.018 RESID 148 (K): -0.617 ----- ----- 0.305 ----- -0.091 RESID 149 (P): ----- -0.116 ----- 0.332 ----- ----- RESID 150 (Q): 4.213 ----- ----- -0.470 ----- 1.121 RESID 151 (L): -0.609 ----- ----- -1.247 ----- -0.286 RESID 152 (G): -1.392 ----- ----- -0.442 ----- -0.001 RESID 153 (M): -0.631 ----- ----- -0.634 ----- -0.044 RESID 154 (I): -4.044 ----- ----- -0.367 ----- -0.269 RESID 155 (D): -9.383 ----- ----- 1.276 ----- -0.627 RESID 156 (R): -0.707 ----- ----- -0.360 ----- -0.382 RESID 157 (W): -3.551 ----- ----- 0.319 ----- 0.269 RESID 158 (Y): 0.041 ----- ----- -1.484 ----- 0.651 RESID 159 (H): -0.828 ----- ----- 1.909 ----- 1.263 RESID 160 (P): ----- -0.093 ----- 1.417 ----- ----- RESID 161 (G): -5.452 ----- ----- -0.614 ----- 0.597 RESID 162 (C): 0.589 ----- ----- -0.122 ----- -1.027 RESID 163 (F): 2.822 ----- ----- -0.923 ----- 0.027 RESID 164 (V): -3.713 ----- ----- 0.080 ----- -0.114 RESID 165 (K): -1.238 ----- ----- -0.579 ----- -0.441 RESID 166 (N): -0.048 ----- ----- -0.043 ----- -0.236 RESID 167 (R): -0.917 ----- ----- 0.393 ----- -0.374 RESID 168 (E): -0.996 ----- ----- -0.386 ----- -0.118 RESID 169 (E): 2.478 ----- ----- 0.455 ----- -0.067 RESID 170 (L): -0.359 ----- ----- 0.111 ----- 0.078 RESID 171 (G): 0.356 ----- ----- -0.381 ----- 0.105 RESID 172 (F): 2.479 ----- ----- 1.714 ----- -0.004 RESID 173 (R): 1.530 ----- ----- -0.857 ----- -1.686 RESID 174 (P): ----- -0.329 ----- -0.089 ----- ----- RESID 175 (E): -4.517 ----- ----- -0.117 ----- 0.339 RESID 176 (Y): 3.118 ----- ----- -5.734 ----- 0.438 RESID 177 (S): -4.355 ----- ----- -0.630 ----- -1.517 RESID 178 (A): -2.454 ----- ----- -1.408 ----- -0.091 RESID 179 (S): -4.709 ----- ----- -0.885 ----- -0.769 RESID 180 (Q): -0.924 ----- ----- 0.188 ----- 0.322 RESID 181 (L): -1.986 ----- ----- -0.139 ----- 0.150 RESID 182 (K): 3.411 ----- ----- 0.588 ----- 0.352 RESID 183 (G): -0.997 ----- ----- -0.490 ----- 0.223 RESID 184 (F): -0.481 ----- ----- -0.374 ----- -0.022 RESID 185 (S): -6.883 ----- ----- -0.830 ----- -0.446 RESID 186 (L): -1.148 ----- ----- 0.265 ----- 0.015 RESID 187 (L): -1.296 ----- ----- 0.372 ----- -0.149 RESID 188 (A): -1.824 ----- ----- -0.401 ----- 0.345 RESID 189 (T): 1.139 ----- ----- -0.268 ----- 0.314 RESID 190 (E): -1.774 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.688 ----- ----- -0.296 ----- -0.636 RESID 192 (K): 0.824 ----- ----- 0.376 ----- 0.343 RESID 193 (E): -3.885 ----- ----- -0.860 ----- 0.073 RESID 194 (A): -0.708 ----- ----- -0.314 ----- -0.071 RESID 195 (L): -0.840 ----- ----- -0.585 ----- 0.361 RESID 196 (K): -0.349 ----- ----- -0.158 ----- 0.264 RESID 197 (K): -3.353 ----- ----- -1.000 ----- -0.518 RESID 198 (Q): -1.342 ----- ----- 0.033 ----- -0.372 RESID 199 (L): -4.629 ----- ----- -0.711 ----- -0.258 RESID 200 (P): ----- ----- ----- -0.152 ----- ----- RESID 201 (G): 0.708 ----- ----- -0.847 ----- 0.146 RESID 202 (V): -2.555 ----- ----- -1.139 ----- -0.179 RESID 203 (K): -1.882 ----- ----- 0.588 ----- 0.263 RESID 204 (S): 1.536 ----- ----- -1.625 ----- -0.054 RESID 205 (E): -5.343 ----- ----- -0.126 ----- -0.010 RESID 206 (G): -0.092 ----- ----- -0.457 ----- -0.303 RESID 207 (K): -2.888 ----- ----- -1.819 ----- -0.273 RESID 208 (R): 3.453 ----- ----- -0.344 ----- -0.020 RESID 209 (K): 4.969 ----- ----- -1.165 ----- 0.538 RESID 210 (G): 1.404 ----- ----- 0.185 ----- 0.297 RESID 211 (D): -2.302 ----- ----- 0.657 ----- 0.041 RESID 212 (E): 1.677 ----- ----- 0.494 ----- -0.038 RESID 213 (V): 3.266 ----- ----- -1.058 ----- -0.084 DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 199 Average Difference: 0.820 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 4 Average Difference: 0.180 +/- 0.106 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: 1.029 ppm Count: 209 Average Difference: 0.399 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 199 Average Difference: -0.044 +/- 0.528 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.031 -0.982 RESID 4 (S): N 117.200 117.200 119.494 -2.294 RESID 4 (S): CA 58.033 58.033 58.795 -0.762 RESID 4 (S): H 8.517 8.517 8.621 -0.104 RESID 5 (S): N 117.200 117.200 119.839 -2.639 RESID 5 (S): CA 57.862 57.862 57.958 -0.096 RESID 5 (S): H 8.360 8.360 8.598 -0.238 RESID 6 (D): N 122.367 122.367 121.133 1.234 RESID 6 (D): CA 53.834 53.834 54.056 -0.222 RESID 6 (D): H 8.319 8.319 8.270 0.049 RESID 7 (K): N 120.499 120.499 119.508 0.991 RESID 7 (K): CA 55.812 55.812 56.443 -0.631 RESID 7 (K): H 8.147 8.147 8.012 0.135 RESID 8 (L): N 123.053 123.053 121.558 1.495 RESID 8 (L): CA 55.461 55.461 54.871 0.590 RESID 8 (L): H 8.763 8.763 8.618 0.145 RESID 9 (Y): N 110.539 110.539 115.841 -5.302 RESID 9 (Y): CA 53.925 53.925 56.040 -2.115 RESID 9 (Y): H 6.704 6.704 7.443 -0.739 RESID 10 (R): N 120.781 120.781 120.493 0.288 RESID 10 (R): CA 54.084 54.084 54.745 -0.661 RESID 10 (R): H 8.290 8.290 8.810 -0.520 RESID 11 (V): N 122.794 122.794 124.653 -1.859 RESID 11 (V): CA 58.094 58.094 59.641 -1.547 RESID 11 (V): H 8.878 8.878 8.771 0.107 RESID 12 (E): N 119.267 119.267 124.231 -4.964 RESID 12 (E): CA 54.241 54.241 54.758 -0.517 RESID 12 (E): H 8.395 8.395 8.368 0.027 RESID 13 (Y): N 118.383 118.383 120.278 -1.895 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.352 -1.770 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.013 3.781 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.700 2.278 RESID 17 (G): CA 45.130 45.130 45.019 0.112 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.281 -0.101 RESID 18 (R): H 8.473 8.473 7.580 0.893 RESID 19 (A): N 123.894 123.894 122.933 0.961 RESID 19 (A): CA 51.704 51.704 52.211 -0.507 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.974 -1.282 RESID 20 (S): CA 56.681 56.681 56.609 0.072 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.214 0.059 RESID 21 (C): CA 57.694 57.694 59.453 -1.759 RESID 21 (C): H 8.043 8.043 8.718 -0.675 RESID 22 (K): N 128.187 128.187 129.209 -1.022 RESID 22 (K): CA 55.880 55.880 57.598 -1.718 RESID 22 (K): H 8.556 8.556 8.155 0.401 RESID 23 (K): N 121.212 121.212 119.139 2.073 RESID 23 (K): CA 57.076 57.076 58.067 -0.991 RESID 23 (K): H 8.954 8.954 7.880 1.074 RESID 24 (C): N 116.990 116.990 116.900 0.090 RESID 24 (C): CA 58.788 58.788 57.859 0.929 RESID 24 (C): H 8.159 8.159 8.145 0.014 RESID 25 (S): N 116.069 116.069 113.926 2.143 RESID 25 (S): CA 61.034 61.034 60.214 0.820 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.477 -1.877 RESID 26 (E): CA 55.136 55.136 56.770 -1.633 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.785 0.535 RESID 27 (S): CA 58.834 58.834 58.791 0.043 RESID 27 (S): H 8.712 8.712 8.655 0.057 RESID 28 (I): N 126.595 126.595 123.554 3.041 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.175 0.404 RESID 30 (K): N 125.063 125.063 123.405 1.658 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.004 0.016 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.912 0.219 RESID 32 (S): N 115.746 115.746 114.692 1.054 RESID 32 (S): CA 58.427 58.427 58.361 0.066 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.545 -2.448 RESID 33 (L): CA 55.794 55.794 55.420 0.374 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.083 -0.588 RESID 34 (R): H 9.076 9.076 8.592 0.484 RESID 35 (M): N 118.607 118.607 119.339 -0.732 RESID 35 (M): CA 53.003 53.003 54.375 -1.372 RESID 35 (M): H 8.521 8.521 8.646 -0.125 RESID 36 (A): N 123.494 123.494 121.933 1.561 RESID 36 (A): CA 49.299 49.299 50.128 -0.829 RESID 36 (A): H 9.440 9.440 8.851 0.589 RESID 37 (I): N 116.136 116.136 122.417 -6.281 RESID 37 (I): CA 59.805 59.805 59.288 0.517 RESID 37 (I): H 7.849 7.849 8.084 -0.235 RESID 38 (M): N 125.094 125.094 129.592 -4.498 RESID 38 (M): CA 52.292 52.292 55.210 -2.918 RESID 38 (M): H 8.242 8.242 8.520 -0.278 RESID 39 (V): N 121.400 121.400 115.723 5.677 RESID 39 (V): CA 59.383 59.383 59.251 0.132 RESID 39 (V): H 8.523 8.523 8.107 0.416 RESID 40 (Q): N 123.935 123.935 124.305 -0.370 RESID 40 (Q): CA 55.578 55.578 55.660 -0.082 RESID 40 (Q): H 8.402 8.402 8.519 -0.117 RESID 42 (P): CA 62.881 62.881 64.893 -2.012 RESID 43 (M): N 116.094 116.094 115.972 0.122 RESID 43 (M): CA 55.596 55.596 56.105 -0.509 RESID 43 (M): H 8.014 8.014 7.774 0.240 RESID 44 (F): N 115.285 115.285 114.150 1.135 RESID 44 (F): CA 54.826 54.826 55.504 -0.678 RESID 44 (F): H 7.038 7.038 7.075 -0.037 RESID 45 (D): N 118.794 118.794 122.835 -4.041 RESID 45 (D): CA 53.162 53.162 55.715 -2.553 RESID 45 (D): H 8.373 8.373 8.712 -0.339 RESID 46 (G): N 110.990 110.990 110.969 0.021 RESID 46 (G): CA 44.234 44.234 45.076 -0.842 RESID 46 (G): H 7.382 7.382 7.823 -0.441 RESID 47 (K): N 116.894 116.894 121.748 -4.854 RESID 47 (K): CA 54.030 54.030 55.335 -1.305 RESID 47 (K): H 8.049 8.049 8.316 -0.267 RESID 48 (V): N 116.436 116.436 124.222 -7.786 RESID 48 (V): CA 56.703 56.703 58.731 -2.028 RESID 48 (V): H 8.920 8.920 8.797 0.123 RESID 49 (P): CA 61.596 61.596 61.364 0.232 RESID 50 (H): N 124.294 124.294 123.073 1.221 RESID 50 (H): CA 53.907 53.907 55.108 -1.200 RESID 50 (H): H 8.678 8.678 7.622 1.056 RESID 51 (W): N 121.479 121.479 124.455 -2.976 RESID 51 (W): CA 57.129 57.129 56.807 0.322 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.653 -1.490 RESID 52 (Y): CA 56.066 56.066 57.385 -1.319 RESID 52 (Y): H 9.313 9.313 9.193 0.120 RESID 53 (H): N 118.763 118.763 120.701 -1.938 RESID 53 (H): CA 59.604 59.604 58.150 1.454 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.301 -1.263 RESID 54 (F): CA 63.458 63.458 62.475 0.983 RESID 54 (F): H 8.501 8.501 8.291 0.210 RESID 55 (S): N 108.978 108.978 114.965 -5.987 RESID 55 (S): CA 61.219 61.219 61.686 -0.467 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.578 -1.839 RESID 56 (C): CA 62.790 62.790 62.272 0.518 RESID 56 (C): H 7.016 7.016 8.307 -1.291 RESID 57 (F): N 117.761 117.761 121.768 -4.007 RESID 57 (F): CA 60.929 60.929 61.679 -0.750 RESID 57 (F): H 8.017 8.017 8.157 -0.140 RESID 58 (W): N 114.702 114.702 114.437 0.265 RESID 58 (W): CA 56.453 56.453 58.142 -1.688 RESID 58 (W): H 6.496 6.496 7.525 -1.029 RESID 59 (K): N 117.393 117.393 117.675 -0.282 RESID 59 (K): CA 56.514 56.514 57.671 -1.157 RESID 59 (K): H 7.539 7.539 7.630 -0.091 RESID 60 (V): N 114.682 114.682 117.715 -3.033 RESID 60 (V): CA 62.105 62.105 62.668 -0.563 RESID 60 (V): H 7.072 7.072 7.419 -0.347 RESID 61 (G): N 105.827 105.827 106.768 -0.941 RESID 61 (G): CA 45.394 45.394 44.619 0.775 RESID 61 (G): H 7.428 7.428 7.407 0.021 RESID 62 (H): N 119.294 119.294 121.906 -2.612 RESID 62 (H): CA 55.540 55.540 56.310 -0.770 RESID 62 (H): H 7.560 7.560 7.484 0.076 RESID 63 (S): N 116.800 116.800 117.763 -0.963 RESID 63 (S): CA 57.052 57.052 57.103 -0.051 RESID 63 (S): H 8.374 8.374 8.478 -0.104 RESID 64 (I): N 125.724 125.724 122.220 3.504 RESID 64 (I): CA 60.192 60.192 61.156 -0.964 RESID 64 (I): H 8.765 8.765 8.773 -0.008 RESID 65 (R): N 126.352 126.352 126.327 0.025 RESID 65 (R): CA 56.787 56.787 57.341 -0.554 RESID 65 (R): H 8.989 8.989 8.845 0.144 RESID 66 (H): N 115.852 115.852 117.116 -1.264 RESID 66 (H): CA 51.801 51.801 52.650 -0.849 RESID 66 (H): H 8.828 8.828 7.790 1.038 RESID 67 (P): CA 65.218 65.218 65.312 -0.094 RESID 68 (D): N 110.757 110.757 116.366 -5.609 RESID 68 (D): CA 54.924 54.924 56.331 -1.407 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.275 1.347 RESID 69 (V): CA 62.228 62.228 63.718 -1.490 RESID 69 (V): H 7.165 7.165 7.184 -0.019 RESID 70 (E): N 115.759 115.759 119.892 -4.133 RESID 70 (E): CA 57.436 57.436 57.931 -0.495 RESID 70 (E): H 7.841 7.841 7.968 -0.127 RESID 71 (V): N 117.015 117.015 118.876 -1.861 RESID 71 (V): CA 60.245 60.245 61.042 -0.797 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.666 2.766 RESID 72 (D): CA 55.707 55.707 55.209 0.498 RESID 72 (D): H 9.015 9.015 8.942 0.073 RESID 73 (G): N 112.946 112.946 113.520 -0.574 RESID 73 (G): CA 44.920 44.920 46.124 -1.204 RESID 73 (G): H 8.675 8.675 8.753 -0.078 RESID 74 (F): N 122.533 122.533 123.157 -0.624 RESID 74 (F): CA 62.193 62.193 61.702 0.491 RESID 74 (F): H 7.634 7.634 7.685 -0.051 RESID 75 (S): N 109.154 109.154 112.669 -3.515 RESID 75 (S): CA 60.174 60.174 60.652 -0.478 RESID 75 (S): H 8.686 8.686 8.838 -0.152 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.529 -0.125 RESID 77 (L): N 118.235 118.235 119.936 -1.701 RESID 77 (L): CA 53.829 53.829 54.763 -0.934 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.745 -0.739 RESID 78 (R): CA 57.014 57.014 56.650 0.364 RESID 78 (R): H 8.618 8.618 8.434 0.184 RESID 79 (W): N 124.564 124.564 124.711 -0.147 RESID 79 (W): CA 61.693 61.693 60.931 0.762 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.831 -0.346 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.687 -0.962 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.136 2.140 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.997 2.056 RESID 85 (V): CA 67.173 67.173 67.771 -0.598 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.471 -2.250 RESID 86 (K): CA 60.312 60.312 60.244 0.068 RESID 86 (K): H 8.280 8.280 8.029 0.251 RESID 87 (K): N 117.522 117.522 119.231 -1.709 RESID 87 (K): CA 58.507 58.507 59.570 -1.063 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 116.818 -0.801 RESID 88 (T): CA 66.081 66.081 66.305 -0.224 RESID 88 (T): H 7.837 7.837 8.216 -0.379 RESID 89 (A): N 123.210 123.210 122.926 0.284 RESID 89 (A): CA 54.197 54.197 54.654 -0.457 RESID 89 (A): H 7.830 7.830 7.787 0.043 RESID 90 (E): N 116.765 116.765 118.020 -1.255 RESID 90 (E): CA 57.866 57.866 58.687 -0.821 RESID 90 (E): H 7.712 7.712 7.423 0.289 RESID 91 (A): N 120.568 120.568 119.575 0.993 RESID 91 (A): CA 52.512 52.512 54.230 -1.718 RESID 91 (A): H 7.473 7.473 7.995 -0.522 RESID 92 (G): N 106.372 106.372 106.407 -0.035 RESID 92 (G): CA 45.200 45.200 45.578 -0.378 RESID 92 (G): H 7.896 7.896 8.281 -0.385 RESID 93 (G): N 106.355 106.355 108.847 -2.492 RESID 93 (G): CA 44.404 44.404 44.817 -0.413 RESID 93 (G): H 7.772 7.772 7.641 0.131 RESID 94 (V): N 118.147 118.147 119.437 -1.290 RESID 94 (V): CA 61.921 61.921 62.894 -0.973 RESID 94 (V): H 7.838 7.838 7.708 0.130 RESID 95 (T): N 116.905 116.905 120.515 -3.610 RESID 95 (T): CA 61.544 61.544 61.555 -0.011 RESID 95 (T): H 8.147 8.147 8.401 -0.254 RESID 96 (G): N 110.815 110.815 108.774 2.041 RESID 96 (G): CA 44.858 44.858 45.542 -0.684 RESID 96 (G): H 8.318 8.318 8.467 -0.149 RESID 97 (K): N 120.781 120.781 121.601 -0.820 RESID 97 (K): CA 55.966 55.966 56.538 -0.572 RESID 97 (K): H 8.245 8.245 7.317 0.928 RESID 98 (G): N 109.911 109.911 109.099 0.812 RESID 98 (G): CA 45.016 45.016 44.702 0.314 RESID 98 (G): H 8.485 8.485 8.552 -0.067 RESID 99 (Q): N 119.745 119.745 117.654 2.091 RESID 99 (Q): CA 55.478 55.478 56.938 -1.460 RESID 99 (Q): H 8.291 8.291 7.673 0.618 RESID 100 (D): N 120.767 120.767 120.584 0.183 RESID 100 (D): CA 54.258 54.258 54.036 0.222 RESID 100 (D): H 8.372 8.372 8.616 -0.244 RESID 101 (G): N 108.642 108.642 107.841 0.801 RESID 101 (G): CA 45.087 45.087 44.869 0.218 RESID 101 (G): H 8.273 8.273 7.936 0.337 RESID 102 (I): N 119.653 119.653 119.954 -0.301 RESID 102 (I): CA 61.114 61.114 61.675 -0.561 RESID 102 (I): H 7.990 7.990 8.292 -0.302 RESID 103 (G): N 112.288 112.288 110.114 2.174 RESID 103 (G): CA 44.990 44.990 44.968 0.022 RESID 103 (G): H 8.517 8.517 8.325 0.192 RESID 104 (S): N 115.552 115.552 115.992 -0.440 RESID 104 (S): CA 58.120 58.120 57.649 0.471 RESID 104 (S): H 8.163 8.163 7.995 0.168 RESID 105 (K): N 122.601 122.601 126.143 -3.542 RESID 105 (K): CA 56.058 56.058 56.767 -0.709 RESID 105 (K): H 8.337 8.337 8.567 -0.230 RESID 106 (A): N 124.219 124.219 120.344 3.875 RESID 106 (A): CA 52.213 52.213 53.029 -0.816 RESID 106 (A): H 8.153 8.153 7.838 0.315 RESID 107 (E): N 119.472 119.472 119.512 -0.040 RESID 107 (E): CA 55.794 55.794 56.468 -0.674 RESID 107 (E): H 8.239 8.239 8.674 -0.435 RESID 108 (K): N 123.677 123.677 118.515 5.162 RESID 108 (K): CA 56.383 56.383 56.147 0.236 RESID 108 (K): H 8.605 8.605 8.058 0.547 RESID 109 (T): N 115.958 115.958 115.515 0.443 RESID 109 (T): CA 62.041 62.041 61.495 0.546 RESID 109 (T): H 8.021 8.021 8.244 -0.223 RESID 110 (L): N 127.056 127.056 128.448 -1.392 RESID 110 (L): CA 54.258 54.258 55.337 -1.079 RESID 110 (L): H 8.920 8.920 8.226 0.694 RESID 111 (G): N 106.863 106.863 108.413 -1.550 RESID 111 (G): CA 45.622 45.622 45.503 0.119 RESID 111 (G): H 8.418 8.418 8.610 -0.192 RESID 112 (D): N 115.365 115.365 118.981 -3.616 RESID 112 (D): CA 53.565 53.565 54.188 -0.624 RESID 112 (D): H 8.680 8.680 8.382 0.298 RESID 113 (F): N 115.749 115.749 117.910 -2.161 RESID 113 (F): CA 56.112 56.112 56.344 -0.232 RESID 113 (F): H 7.232 7.232 7.555 -0.323 RESID 114 (A): N 123.603 123.603 124.545 -0.942 RESID 114 (A): CA 50.537 50.537 50.383 0.154 RESID 114 (A): H 8.392 8.392 8.803 -0.411 RESID 115 (A): N 118.473 118.473 122.529 -4.056 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.097 -6.250 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.142 -2.843 RESID 117 (Y): CA 57.752 57.752 58.100 -0.348 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.336 -1.750 RESID 118 (A): CA 53.372 53.372 52.786 0.586 RESID 118 (A): H 9.290 9.290 8.696 0.594 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.645 -1.986 RESID 120 (S): N 112.350 112.350 108.461 3.889 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.376 0.156 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.725 3.669 RESID 124 (T): CA 61.652 61.652 61.801 -0.149 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.571 -0.069 RESID 125 (C): CA 57.197 57.197 58.593 -1.396 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.620 0.774 RESID 126 (K): CA 55.136 55.136 56.503 -1.367 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.457 4.137 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.657 1.497 RESID 128 (C): N 119.591 119.591 117.531 2.060 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.697 -1.163 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.734 -3.262 RESID 131 (K): CA 56.014 56.014 56.890 -0.876 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.678 -2.437 RESID 132 (I): CA 60.376 60.376 60.898 -0.522 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.120 1.078 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.434 -1.223 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.791 -0.012 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.214 -1.710 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.079 -0.443 RESID 137 (V): CA 64.089 64.089 63.606 0.483 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.579 -3.109 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.747 -0.132 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.577 3.189 RESID 140 (S): CA 54.504 54.504 57.164 -2.660 RESID 140 (S): H 9.278 9.278 8.729 0.549 RESID 141 (K): N 118.714 118.714 124.464 -5.750 RESID 141 (K): CA 54.680 54.680 54.472 0.208 RESID 141 (K): H 7.840 7.840 8.085 -0.245 RESID 142 (K): N 126.494 126.494 125.730 0.764 RESID 142 (K): CA 54.522 54.522 57.703 -3.180 RESID 142 (K): H 8.063 8.063 8.145 -0.082 RESID 143 (M): N 119.894 119.894 122.855 -2.961 RESID 143 (M): CA 54.675 54.675 55.204 -0.529 RESID 143 (M): H 8.804 8.804 8.634 0.170 RESID 144 (V): N 122.028 122.028 122.848 -0.820 RESID 144 (V): CA 61.645 61.645 60.698 0.947 RESID 144 (V): H 8.193 8.193 8.302 -0.109 RESID 145 (D): N 131.694 131.694 127.411 4.283 RESID 145 (D): CA 50.326 50.326 51.074 -0.748 RESID 145 (D): H 9.811 9.811 8.578 1.233 RESID 146 (P): HA 4.108 4.108 4.285 -0.177 RESID 146 (P): CA 64.107 64.107 64.549 -0.442 RESID 147 (E): N 115.294 115.294 117.117 -1.823 RESID 147 (E): CA 56.541 56.541 57.249 -0.708 RESID 147 (E): H 8.320 8.320 8.440 -0.120 RESID 148 (K): N 117.929 117.929 119.205 -1.276 RESID 148 (K): CA 53.097 53.097 53.708 -0.611 RESID 148 (K): H 7.660 7.660 7.316 0.344 RESID 149 (P): HA 4.233 4.233 4.325 -0.092 RESID 149 (P): CA 64.886 64.886 64.406 0.480 RESID 150 (Q): N 119.531 119.531 117.026 2.505 RESID 150 (Q): CA 56.883 56.883 57.493 -0.610 RESID 150 (Q): H 9.378 9.378 8.358 1.020 RESID 151 (L): N 117.441 117.441 118.700 -1.259 RESID 151 (L): CA 54.333 54.333 55.740 -1.407 RESID 151 (L): H 7.142 7.142 7.426 -0.284 RESID 152 (G): N 103.991 103.991 105.375 -1.384 RESID 152 (G): CA 44.272 44.272 44.741 -0.469 RESID 152 (G): H 7.441 7.441 7.445 -0.004 RESID 153 (M): N 120.094 120.094 120.360 -0.266 RESID 153 (M): CA 55.456 55.456 56.081 -0.625 RESID 153 (M): H 8.224 8.224 8.296 -0.072 RESID 154 (I): N 121.419 121.419 125.275 -3.856 RESID 154 (I): CA 58.867 58.867 59.195 -0.328 RESID 154 (I): H 8.168 8.168 8.713 -0.545 RESID 155 (D): N 118.739 118.739 127.891 -9.152 RESID 155 (D): CA 55.803 55.803 54.508 1.295 RESID 155 (D): H 7.966 7.966 8.577 -0.611 RESID 156 (R): N 123.603 123.603 124.297 -0.694 RESID 156 (R): CA 54.689 54.689 55.023 -0.334 RESID 156 (R): H 7.803 7.803 8.151 -0.348 RESID 157 (W): N 122.394 122.394 125.927 -3.533 RESID 157 (W): CA 56.769 56.769 56.434 0.335 RESID 157 (W): H 8.527 8.527 8.244 0.283 RESID 158 (Y): N 114.400 114.400 114.356 0.044 RESID 158 (Y): CA 56.389 56.389 57.868 -1.479 RESID 158 (Y): H 9.752 9.752 9.092 0.660 RESID 159 (H): N 120.603 120.603 121.432 -0.829 RESID 159 (H): CA 57.330 57.330 55.430 1.900 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.199 -0.103 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.729 -5.454 RESID 161 (G): CA 46.543 46.543 47.157 -0.614 RESID 161 (G): H 9.233 9.233 8.642 0.591 RESID 162 (C): N 122.207 122.207 121.618 0.589 RESID 162 (C): CA 62.166 62.166 62.292 -0.126 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.027 2.808 RESID 163 (F): CA 60.820 60.820 61.759 -0.939 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.587 -3.729 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.727 -1.254 RESID 165 (K): CA 58.727 58.727 59.317 -0.590 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.706 -0.057 RESID 166 (N): CA 52.635 52.635 52.686 -0.051 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.122 0.359 RESID 167 (R): H 7.119 7.119 7.514 -0.395 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.499 -0.396 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.445 2.294 RESID 169 (E): CA 58.892 58.892 58.503 0.389 RESID 169 (E): H 8.395 8.395 8.474 -0.079 RESID 170 (L): N 115.955 115.955 115.950 0.005 RESID 170 (L): CA 54.925 54.925 54.772 0.153 RESID 170 (L): H 7.761 7.761 7.700 0.061 RESID 171 (G): N 106.618 106.618 106.397 0.221 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.324 2.414 RESID 172 (F): CA 57.734 57.734 56.073 1.661 RESID 172 (F): H 8.125 8.125 8.186 -0.061 RESID 173 (R): N 126.794 126.794 125.239 1.555 RESID 173 (R): CA 55.154 55.154 56.001 -0.847 RESID 173 (R): H 5.925 5.925 7.578 -1.653 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.253 -0.090 RESID 175 (E): N 112.619 112.619 117.057 -4.438 RESID 175 (E): CA 56.944 56.944 57.055 -0.111 RESID 175 (E): H 8.966 8.966 8.553 0.413 RESID 176 (Y): N 122.386 122.386 119.482 2.904 RESID 176 (Y): CA 52.993 52.993 58.783 -5.790 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.523 -4.271 RESID 177 (S): CA 55.415 55.415 56.048 -0.633 RESID 177 (S): H 8.126 8.126 9.622 -1.496 RESID 178 (A): N 121.897 121.897 124.354 -2.457 RESID 178 (A): CA 53.959 53.959 55.366 -1.407 RESID 178 (A): H 8.449 8.449 8.543 -0.094 RESID 179 (S): N 106.363 106.363 111.288 -4.925 RESID 179 (S): CA 58.892 58.892 59.799 -0.907 RESID 179 (S): H 7.450 7.450 8.232 -0.782 RESID 180 (Q): N 118.340 118.340 119.288 -0.948 RESID 180 (Q): CA 55.953 55.953 55.715 0.238 RESID 180 (Q): H 7.598 7.598 7.252 0.346 RESID 181 (L): N 119.508 119.508 121.463 -1.955 RESID 181 (L): CA 55.136 55.136 55.258 -0.121 RESID 181 (L): H 7.652 7.652 7.489 0.163 RESID 182 (K): N 128.519 128.519 124.030 4.489 RESID 182 (K): CA 58.640 58.640 57.653 0.987 RESID 182 (K): H 9.088 9.088 8.708 0.380 RESID 183 (G): N 113.965 113.965 114.965 -1.000 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.307 -0.480 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.534 -6.881 RESID 185 (S): CA 60.578 60.578 61.408 -0.830 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.979 -1.141 RESID 186 (L): CA 54.698 54.698 54.437 0.261 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.094 -1.295 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.074 -1.822 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.408 0.345 RESID 189 (T): N 118.939 118.939 117.811 1.128 RESID 189 (T): CA 67.109 67.109 67.381 -0.272 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.251 -1.766 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.273 -0.692 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.684 -3.884 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.954 -0.714 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.850 -0.841 RESID 195 (L): CA 57.254 57.254 57.842 -0.587 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.272 -0.353 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.990 -3.692 RESID 197 (K): CA 58.085 58.085 59.014 -0.929 RESID 197 (K): H 7.322 7.322 7.833 -0.511 RESID 198 (Q): N 115.826 115.826 117.173 -1.347 RESID 198 (Q): CA 57.281 57.281 57.256 0.025 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.422 -4.594 RESID 199 (L): CA 51.380 51.380 52.111 -0.730 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 63.672 -0.145 RESID 201 (G): N 108.409 108.409 108.082 0.327 RESID 201 (G): CA 44.297 44.297 44.932 -0.635 RESID 201 (G): H 8.370 8.370 8.543 -0.173 RESID 202 (V): N 120.044 120.044 118.719 1.325 RESID 202 (V): CA 61.298 61.298 61.960 -0.662 RESID 202 (V): H 8.050 8.050 7.847 0.203 RESID 203 (K): N 124.891 124.891 126.690 -1.799 RESID 203 (K): CA 55.636 55.636 55.999 -0.363 RESID 203 (K): H 8.350 8.350 8.441 -0.091 RESID 204 (S): N 117.895 117.895 116.924 0.971 RESID 204 (S): CA 57.849 57.849 58.937 -1.088 RESID 204 (S): H 8.375 8.375 8.335 0.040 RESID 205 (E): N 123.136 123.136 123.206 -0.070 RESID 205 (E): CA 56.237 56.237 57.003 -0.766 RESID 205 (E): H 8.516 8.516 8.248 0.268 RESID 206 (G): N 109.546 109.546 110.274 -0.728 RESID 206 (G): CA 44.867 44.867 44.581 0.286 RESID 206 (G): H 8.378 8.378 8.663 -0.285 RESID 207 (K): N 120.795 120.795 119.246 1.549 RESID 207 (K): CA 55.675 55.675 56.919 -1.244 RESID 207 (K): H 8.120 8.120 7.816 0.304 RESID 208 (R): N 122.719 122.719 123.740 -1.021 RESID 208 (R): CA 55.610 55.610 55.887 -0.277 RESID 208 (R): H 8.403 8.403 8.578 -0.175 RESID 209 (K): N 122.771 122.771 122.563 0.208 RESID 209 (K): CA 56.294 56.294 55.684 0.609 RESID 209 (K): H 8.344 8.344 8.404 -0.060 RESID 210 (G): N 110.488 110.488 108.839 1.649 RESID 210 (G): CA 45.060 45.060 44.525 0.535 RESID 210 (G): H 8.587 8.587 7.653 0.934 RESID 211 (D): N 120.011 120.011 121.002 -0.991 RESID 211 (D): CA 53.933 53.933 53.985 -0.052 RESID 211 (D): H 8.192 8.192 8.303 -0.111 RESID 212 (E): N 120.328 120.328 119.727 0.601 RESID 212 (E): CA 56.435 56.435 56.433 0.002 RESID 212 (E): H 8.386 8.386 8.495 -0.109 RESID 213 (V): N 119.504 119.504 125.017 -5.513 RESID 213 (V): CA 61.539 61.539 62.157 -0.618 RESID 213 (V): H 8.070 8.070 8.467 -0.397 N HA C CA CB H RESID 4 (S): -2.294 ----- ----- -0.762 ----- -0.104 RESID 5 (S): -2.639 ----- ----- -0.096 ----- -0.238 RESID 6 (D): 1.234 ----- ----- -0.222 ----- 0.049 RESID 7 (K): 0.991 ----- ----- -0.631 ----- 0.135 RESID 8 (L): 1.495 ----- ----- 0.590 ----- 0.145 RESID 9 (Y): -5.302 ----- ----- -2.115 ----- -0.739 RESID 10 (R): 0.288 ----- ----- -0.661 ----- -0.520 RESID 11 (V): -1.859 ----- ----- -1.547 ----- 0.107 RESID 12 (E): -4.964 ----- ----- -0.517 ----- 0.027 RESID 13 (Y): -1.895 ----- ----- -0.632 ----- -0.562 RESID 14 (A): -1.770 ----- ----- 0.871 ----- 0.646 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.949 RESID 16 (S): 3.781 ----- ----- 0.037 ----- 0.311 RESID 17 (G): 2.278 ----- ----- 0.112 ----- 0.425 RESID 18 (R): -4.666 ----- ----- -0.101 ----- 0.893 RESID 19 (A): 0.961 ----- ----- -0.507 ----- 0.706 RESID 20 (S): -1.282 ----- ----- 0.072 ----- 0.289 RESID 21 (C): 0.059 ----- ----- -1.759 ----- -0.675 RESID 22 (K): -1.022 ----- ----- -1.718 ----- 0.401 RESID 23 (K): 2.073 ----- ----- -0.991 ----- 1.074 RESID 24 (C): 0.090 ----- ----- 0.929 ----- 0.014 RESID 25 (S): 2.143 ----- ----- 0.820 ----- -0.183 RESID 26 (E): -1.877 ----- ----- -1.633 ----- 0.693 RESID 27 (S): 0.535 ----- ----- 0.043 ----- 0.057 RESID 28 (I): 3.041 ----- ----- -0.495 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.404 ----- ----- RESID 30 (K): 1.658 ----- ----- -0.187 ----- 0.422 RESID 31 (D): 0.016 ----- ----- 1.103 ----- 0.219 RESID 32 (S): 1.054 ----- ----- 0.066 ----- 0.137 RESID 33 (L): -2.448 ----- ----- 0.374 ----- 0.098 RESID 34 (R): 0.124 ----- ----- -0.588 ----- 0.484 RESID 35 (M): -0.732 ----- ----- -1.372 ----- -0.125 RESID 36 (A): 1.561 ----- ----- -0.829 ----- 0.589 RESID 37 (I): -6.281 ----- ----- 0.517 ----- -0.235 RESID 38 (M): -4.498 ----- ----- -2.918 ----- -0.278 RESID 39 (V): 5.677 ----- ----- 0.132 ----- 0.416 RESID 40 (Q): -0.370 ----- ----- -0.082 ----- -0.117 RESID 42 (P): ----- ----- ----- -2.012 ----- ----- RESID 43 (M): 0.122 ----- ----- -0.509 ----- 0.240 RESID 44 (F): 1.135 ----- ----- -0.678 ----- -0.037 RESID 45 (D): -4.041 ----- ----- -2.553 ----- -0.339 RESID 46 (G): 0.021 ----- ----- -0.842 ----- -0.441 RESID 47 (K): -4.854 ----- ----- -1.305 ----- -0.267 RESID 48 (V): -7.786 ----- ----- -2.028 ----- 0.123 RESID 49 (P): ----- ----- ----- 0.232 ----- ----- RESID 50 (H): 1.221 ----- ----- -1.200 ----- 1.056 RESID 51 (W): -2.976 ----- ----- 0.322 ----- 0.581 RESID 52 (Y): -1.490 ----- ----- -1.319 ----- 0.120 RESID 53 (H): -1.938 ----- ----- 1.454 ----- 0.417 RESID 54 (F): -1.263 ----- ----- 0.983 ----- 0.210 RESID 55 (S): -5.987 ----- ----- -0.467 ----- 0.519 RESID 56 (C): -1.839 ----- ----- 0.518 ----- -1.291 RESID 57 (F): -4.007 ----- ----- -0.750 ----- -0.140 RESID 58 (W): 0.265 ----- ----- -1.688 ----- -1.029 RESID 59 (K): -0.282 ----- ----- -1.157 ----- -0.091 RESID 60 (V): -3.033 ----- ----- -0.563 ----- -0.347 RESID 61 (G): -0.941 ----- ----- 0.775 ----- 0.021 RESID 62 (H): -2.612 ----- ----- -0.770 ----- 0.076 RESID 63 (S): -0.963 ----- ----- -0.051 ----- -0.104 RESID 64 (I): 3.504 ----- ----- -0.964 ----- -0.008 RESID 65 (R): 0.025 ----- ----- -0.554 ----- 0.144 RESID 66 (H): -1.264 ----- ----- -0.849 ----- 1.038 RESID 67 (P): ----- ----- ----- -0.094 ----- ----- RESID 68 (D): -5.609 ----- ----- -1.407 ----- 0.181 RESID 69 (V): 1.347 ----- ----- -1.490 ----- -0.019 RESID 70 (E): -4.133 ----- ----- -0.495 ----- -0.127 RESID 71 (V): -1.861 ----- ----- -0.797 ----- -0.097 RESID 72 (D): 2.766 ----- ----- 0.498 ----- 0.073 RESID 73 (G): -0.574 ----- ----- -1.204 ----- -0.078 RESID 74 (F): -0.624 ----- ----- 0.491 ----- -0.051 RESID 75 (S): -3.515 ----- ----- -0.478 ----- -0.152 RESID 76 (E): -1.134 ----- ----- -0.305 ----- -0.125 RESID 77 (L): -1.701 ----- ----- -0.934 ----- -0.227 RESID 78 (R): -0.739 ----- ----- 0.364 ----- 0.184 RESID 79 (W): -0.147 ----- ----- 0.762 ----- 0.049 RESID 80 (D): -0.346 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.962 ----- ----- -0.317 ----- -0.487 RESID 82 (Q): 2.140 ----- ----- 0.446 ----- 0.366 RESID 83 (Q): -3.896 ----- ----- -0.546 ----- -0.089 RESID 84 (K): -1.374 ----- ----- -0.715 ----- -0.545 RESID 85 (V): 2.056 ----- ----- -0.598 ----- 0.289 RESID 86 (K): -2.250 ----- ----- 0.068 ----- 0.251 RESID 87 (K): -1.709 ----- ----- -1.063 ----- 0.345 RESID 88 (T): -0.801 ----- ----- -0.224 ----- -0.379 RESID 89 (A): 0.284 ----- ----- -0.457 ----- 0.043 RESID 90 (E): -1.255 ----- ----- -0.821 ----- 0.289 RESID 91 (A): 0.993 ----- ----- -1.718 ----- -0.522 RESID 92 (G): -0.035 ----- ----- -0.378 ----- -0.385 RESID 93 (G): -2.492 ----- ----- -0.413 ----- 0.131 RESID 94 (V): -1.290 ----- ----- -0.973 ----- 0.130 RESID 95 (T): -3.610 ----- ----- -0.011 ----- -0.254 RESID 96 (G): 2.041 ----- ----- -0.684 ----- -0.149 RESID 97 (K): -0.820 ----- ----- -0.572 ----- 0.928 RESID 98 (G): 0.812 ----- ----- 0.314 ----- -0.067 RESID 99 (Q): 2.091 ----- ----- -1.460 ----- 0.618 RESID 100 (D): 0.183 ----- ----- 0.222 ----- -0.244 RESID 101 (G): 0.801 ----- ----- 0.218 ----- 0.337 RESID 102 (I): -0.301 ----- ----- -0.561 ----- -0.302 RESID 103 (G): 2.174 ----- ----- 0.022 ----- 0.192 RESID 104 (S): -0.440 ----- ----- 0.471 ----- 0.168 RESID 105 (K): -3.542 ----- ----- -0.709 ----- -0.230 RESID 106 (A): 3.875 ----- ----- -0.816 ----- 0.315 RESID 107 (E): -0.040 ----- ----- -0.674 ----- -0.435 RESID 108 (K): 5.162 ----- ----- 0.236 ----- 0.547 RESID 109 (T): 0.443 ----- ----- 0.546 ----- -0.223 RESID 110 (L): -1.392 ----- ----- -1.079 ----- 0.694 RESID 111 (G): -1.550 ----- ----- 0.119 ----- -0.192 RESID 112 (D): -3.616 ----- ----- -0.624 ----- 0.298 RESID 113 (F): -2.161 ----- ----- -0.232 ----- -0.323 RESID 114 (A): -0.942 ----- ----- 0.154 ----- -0.411 RESID 115 (A): -4.056 ----- ----- -0.554 ----- 0.077 RESID 116 (E): -6.250 ----- ----- -0.594 ----- 0.349 RESID 117 (Y): -2.843 ----- ----- -0.348 ----- -0.509 RESID 118 (A): -1.750 ----- ----- 0.586 ----- 0.594 RESID 119 (K): -2.286 ----- ----- -0.503 ----- -1.986 RESID 120 (S): 3.889 ----- ----- -0.285 ----- 0.169 RESID 122 (R): -4.600 ----- ----- 0.156 ----- 1.115 RESID 123 (S): 3.776 ----- ----- -0.293 ----- 1.758 RESID 124 (T): 3.669 ----- ----- -0.149 ----- 0.791 RESID 125 (C): -0.069 ----- ----- -1.396 ----- -0.226 RESID 126 (K): 0.774 ----- ----- -1.367 ----- 0.626 RESID 127 (G): 4.137 ----- ----- -0.484 ----- 1.497 RESID 128 (C): 2.060 ----- ----- 0.771 ----- 0.412 RESID 129 (M): -0.144 ----- ----- -0.110 ----- -0.075 RESID 130 (E): -0.918 ----- ----- -1.163 ----- 0.826 RESID 131 (K): -3.262 ----- ----- -0.876 ----- 0.011 RESID 132 (I): -2.437 ----- ----- -0.522 ----- 0.151 RESID 133 (E): 1.746 ----- ----- 1.078 ----- 0.159 RESID 134 (K): -1.223 ----- ----- -0.132 ----- -0.325 RESID 135 (G): -1.339 ----- ----- -0.012 ----- 0.011 RESID 136 (Q): -2.683 ----- ----- -1.710 ----- -0.194 RESID 137 (V): -0.443 ----- ----- 0.483 ----- 0.125 RESID 138 (R): -3.109 ----- ----- -0.988 ----- 0.375 RESID 139 (L): -0.132 ----- ----- -0.723 ----- 0.176 RESID 140 (S): 3.189 ----- ----- -2.660 ----- 0.549 RESID 141 (K): -5.750 ----- ----- 0.208 ----- -0.245 RESID 142 (K): 0.764 ----- ----- -3.180 ----- -0.082 RESID 143 (M): -2.961 ----- ----- -0.529 ----- 0.170 RESID 144 (V): -0.820 ----- ----- 0.947 ----- -0.109 RESID 145 (D): 4.283 ----- ----- -0.748 ----- 1.233 RESID 146 (P): ----- -0.177 ----- -0.442 ----- ----- RESID 147 (E): -1.823 ----- ----- -0.708 ----- -0.120 RESID 148 (K): -1.276 ----- ----- -0.611 ----- 0.344 RESID 149 (P): ----- -0.092 ----- 0.480 ----- ----- RESID 150 (Q): 2.505 ----- ----- -0.610 ----- 1.020 RESID 151 (L): -1.259 ----- ----- -1.407 ----- -0.284 RESID 152 (G): -1.384 ----- ----- -0.469 ----- -0.004 RESID 153 (M): -0.266 ----- ----- -0.625 ----- -0.072 RESID 154 (I): -3.856 ----- ----- -0.328 ----- -0.545 RESID 155 (D): -9.152 ----- ----- 1.295 ----- -0.611 RESID 156 (R): -0.694 ----- ----- -0.334 ----- -0.348 RESID 157 (W): -3.533 ----- ----- 0.335 ----- 0.283 RESID 158 (Y): 0.044 ----- ----- -1.479 ----- 0.660 RESID 159 (H): -0.829 ----- ----- 1.900 ----- 1.263 RESID 160 (P): ----- -0.103 ----- 1.408 ----- ----- RESID 161 (G): -5.454 ----- ----- -0.614 ----- 0.591 RESID 162 (C): 0.589 ----- ----- -0.126 ----- -1.031 RESID 163 (F): 2.808 ----- ----- -0.939 ----- 0.018 RESID 164 (V): -3.729 ----- ----- 0.068 ----- -0.127 RESID 165 (K): -1.254 ----- ----- -0.590 ----- -0.453 RESID 166 (N): -0.057 ----- ----- -0.051 ----- -0.248 RESID 167 (R): -0.942 ----- ----- 0.359 ----- -0.395 RESID 168 (E): -1.012 ----- ----- -0.396 ----- -0.133 RESID 169 (E): 2.294 ----- ----- 0.389 ----- -0.079 RESID 170 (L): 0.005 ----- ----- 0.153 ----- 0.061 RESID 171 (G): 0.221 ----- ----- -0.332 ----- 0.019 RESID 172 (F): 2.414 ----- ----- 1.661 ----- -0.061 RESID 173 (R): 1.555 ----- ----- -0.847 ----- -1.653 RESID 174 (P): ----- -0.329 ----- -0.090 ----- ----- RESID 175 (E): -4.438 ----- ----- -0.111 ----- 0.413 RESID 176 (Y): 2.904 ----- ----- -5.790 ----- 0.446 RESID 177 (S): -4.271 ----- ----- -0.633 ----- -1.496 RESID 178 (A): -2.457 ----- ----- -1.407 ----- -0.094 RESID 179 (S): -4.925 ----- ----- -0.907 ----- -0.782 RESID 180 (Q): -0.948 ----- ----- 0.238 ----- 0.346 RESID 181 (L): -1.955 ----- ----- -0.121 ----- 0.163 RESID 182 (K): 4.489 ----- ----- 0.987 ----- 0.380 RESID 183 (G): -1.000 ----- ----- -0.486 ----- 0.223 RESID 184 (F): -0.480 ----- ----- -0.376 ----- -0.020 RESID 185 (S): -6.881 ----- ----- -0.830 ----- -0.445 RESID 186 (L): -1.141 ----- ----- 0.261 ----- 0.014 RESID 187 (L): -1.295 ----- ----- 0.370 ----- -0.150 RESID 188 (A): -1.822 ----- ----- -0.401 ----- 0.345 RESID 189 (T): 1.128 ----- ----- -0.272 ----- 0.314 RESID 190 (E): -1.766 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.692 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.824 ----- ----- 0.375 ----- 0.343 RESID 193 (E): -3.884 ----- ----- -0.861 ----- 0.073 RESID 194 (A): -0.714 ----- ----- -0.317 ----- -0.072 RESID 195 (L): -0.841 ----- ----- -0.587 ----- 0.359 RESID 196 (K): -0.353 ----- ----- -0.155 ----- 0.258 RESID 197 (K): -3.692 ----- ----- -0.929 ----- -0.511 RESID 198 (Q): -1.347 ----- ----- 0.025 ----- -0.377 RESID 199 (L): -4.594 ----- ----- -0.730 ----- -0.264 RESID 200 (P): ----- ----- ----- -0.145 ----- ----- RESID 201 (G): 0.327 ----- ----- -0.635 ----- -0.173 RESID 202 (V): 1.325 ----- ----- -0.662 ----- 0.203 RESID 203 (K): -1.799 ----- ----- -0.363 ----- -0.091 RESID 204 (S): 0.971 ----- ----- -1.088 ----- 0.040 RESID 205 (E): -0.070 ----- ----- -0.766 ----- 0.268 RESID 206 (G): -0.728 ----- ----- 0.286 ----- -0.285 RESID 207 (K): 1.549 ----- ----- -1.244 ----- 0.304 RESID 208 (R): -1.021 ----- ----- -0.277 ----- -0.175 RESID 209 (K): 0.208 ----- ----- 0.609 ----- -0.060 RESID 210 (G): 1.649 ----- ----- 0.535 ----- 0.934 RESID 211 (D): -0.991 ----- ----- -0.052 ----- -0.111 RESID 212 (E): 0.601 ----- ----- 0.002 ----- -0.109 RESID 213 (V): -5.513 ----- ----- -0.618 ----- -0.397 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 199 Average Difference: 0.853 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 4 Average Difference: 0.175 +/- 0.109 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 209 Average Difference: 0.412 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.043 +/- 0.521 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.343 -0.294 RESID 4 (S): N 117.200 117.200 116.091 1.109 RESID 4 (S): CA 58.033 58.033 58.591 -0.558 RESID 4 (S): H 8.517 8.517 7.981 0.536 RESID 5 (S): N 117.200 117.200 115.456 1.744 RESID 5 (S): CA 57.862 57.862 58.249 -0.387 RESID 5 (S): H 8.360 8.360 7.943 0.417 RESID 6 (D): N 122.367 122.367 120.568 1.799 RESID 6 (D): CA 53.834 53.834 53.670 0.164 RESID 6 (D): H 8.319 8.319 8.472 -0.153 RESID 7 (K): N 120.499 120.499 119.339 1.160 RESID 7 (K): CA 55.812 55.812 56.784 -0.972 RESID 7 (K): H 8.147 8.147 7.795 0.352 RESID 8 (L): N 123.053 123.053 121.815 1.238 RESID 8 (L): CA 55.461 55.461 55.525 -0.064 RESID 8 (L): H 8.763 8.763 8.697 0.066 RESID 9 (Y): N 110.539 110.539 115.908 -5.369 RESID 9 (Y): CA 53.925 53.925 56.203 -2.279 RESID 9 (Y): H 6.704 6.704 7.425 -0.721 RESID 10 (R): N 120.781 120.781 120.514 0.267 RESID 10 (R): CA 54.084 54.084 54.766 -0.682 RESID 10 (R): H 8.290 8.290 8.836 -0.546 RESID 11 (V): N 122.794 122.794 124.667 -1.873 RESID 11 (V): CA 58.094 58.094 59.654 -1.560 RESID 11 (V): H 8.878 8.878 8.781 0.097 RESID 12 (E): N 119.267 119.267 124.231 -4.964 RESID 12 (E): CA 54.241 54.241 54.767 -0.525 RESID 12 (E): H 8.395 8.395 8.375 0.020 RESID 13 (Y): N 118.383 118.383 120.290 -1.907 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.363 -0.565 RESID 14 (A): N 125.582 125.582 127.361 -1.779 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.793 0.640 RESID 15 (K): N 121.794 121.794 123.595 -1.801 RESID 15 (K): CA 58.186 58.186 58.675 -0.489 RESID 15 (K): H 6.651 6.651 8.605 -1.954 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.383 0.309 RESID 17 (G): N 108.978 108.978 106.693 2.285 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.670 0.424 RESID 18 (R): N 115.194 115.194 119.862 -4.668 RESID 18 (R): CA 56.180 56.180 56.281 -0.101 RESID 18 (R): H 8.473 8.473 7.578 0.895 RESID 19 (A): N 123.894 123.894 122.938 0.956 RESID 19 (A): CA 51.704 51.704 52.221 -0.517 RESID 19 (A): H 8.773 8.773 8.070 0.703 RESID 20 (S): N 116.692 116.692 117.840 -1.148 RESID 20 (S): CA 56.681 56.681 56.589 0.092 RESID 20 (S): H 8.589 8.589 8.305 0.284 RESID 21 (C): N 125.273 125.273 124.867 0.406 RESID 21 (C): CA 57.694 57.694 59.561 -1.867 RESID 21 (C): H 8.043 8.043 8.791 -0.748 RESID 22 (K): N 128.187 128.187 129.025 -0.838 RESID 22 (K): CA 55.880 55.880 57.185 -1.305 RESID 22 (K): H 8.556 8.556 8.186 0.370 RESID 23 (K): N 121.212 121.212 119.135 2.077 RESID 23 (K): CA 57.076 57.076 58.020 -0.944 RESID 23 (K): H 8.954 8.954 7.871 1.083 RESID 24 (C): N 116.990 116.990 116.892 0.098 RESID 24 (C): CA 58.788 58.788 57.856 0.932 RESID 24 (C): H 8.159 8.159 8.135 0.024 RESID 25 (S): N 116.069 116.069 113.920 2.149 RESID 25 (S): CA 61.034 61.034 60.212 0.821 RESID 25 (S): H 8.079 8.079 8.256 -0.177 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.769 -1.633 RESID 26 (E): H 8.249 8.249 7.553 0.696 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.791 0.043 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.555 3.040 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.413 1.650 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.025 -0.005 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.690 1.056 RESID 32 (S): CA 58.427 58.427 58.360 0.067 RESID 32 (S): H 7.906 7.906 7.773 0.133 RESID 33 (L): N 123.097 123.097 125.553 -2.456 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.471 0.117 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.356 -0.749 RESID 35 (M): CA 53.003 53.003 54.402 -1.399 RESID 35 (M): H 8.521 8.521 8.663 -0.142 RESID 36 (A): N 123.494 123.494 122.121 1.373 RESID 36 (A): CA 49.299 49.299 50.079 -0.780 RESID 36 (A): H 9.440 9.440 8.834 0.606 RESID 37 (I): N 116.136 116.136 122.426 -6.290 RESID 37 (I): CA 59.805 59.805 59.675 0.130 RESID 37 (I): H 7.849 7.849 8.114 -0.265 RESID 38 (M): N 125.094 125.094 129.517 -4.423 RESID 38 (M): CA 52.292 52.292 57.004 -4.712 RESID 38 (M): H 8.242 8.242 8.508 -0.266 RESID 39 (V): N 121.400 121.400 119.710 1.690 RESID 39 (V): CA 59.383 59.383 60.798 -1.415 RESID 39 (V): H 8.523 8.523 7.650 0.873 RESID 40 (Q): N 123.935 123.935 125.921 -1.986 RESID 40 (Q): CA 55.578 55.578 56.237 -0.659 RESID 40 (Q): H 8.402 8.402 8.638 -0.236 RESID 42 (P): CA 62.881 62.881 64.042 -1.161 RESID 43 (M): N 116.094 116.094 117.951 -1.857 RESID 43 (M): CA 55.596 55.596 55.474 0.122 RESID 43 (M): H 8.014 8.014 7.918 0.096 RESID 44 (F): N 115.285 115.285 114.261 1.024 RESID 44 (F): CA 54.826 54.826 55.459 -0.633 RESID 44 (F): H 7.038 7.038 7.031 0.007 RESID 45 (D): N 118.794 118.794 122.751 -3.957 RESID 45 (D): CA 53.162 53.162 55.182 -2.020 RESID 45 (D): H 8.373 8.373 8.623 -0.250 RESID 46 (G): N 110.990 110.990 110.246 0.744 RESID 46 (G): CA 44.234 44.234 44.712 -0.478 RESID 46 (G): H 7.382 7.382 7.917 -0.535 RESID 47 (K): N 116.894 116.894 121.435 -4.541 RESID 47 (K): CA 54.030 54.030 54.920 -0.890 RESID 47 (K): H 8.049 8.049 8.298 -0.249 RESID 48 (V): N 116.436 116.436 124.513 -8.077 RESID 48 (V): CA 56.703 56.703 58.702 -1.999 RESID 48 (V): H 8.920 8.920 8.791 0.129 RESID 49 (P): CA 61.596 61.596 61.350 0.246 RESID 50 (H): N 124.294 124.294 123.055 1.239 RESID 50 (H): CA 53.907 53.907 54.882 -0.975 RESID 50 (H): H 8.678 8.678 7.622 1.056 RESID 51 (W): N 121.479 121.479 124.406 -2.927 RESID 51 (W): CA 57.129 57.129 56.827 0.302 RESID 51 (W): H 8.756 8.756 8.187 0.569 RESID 52 (Y): N 114.163 114.163 115.615 -1.452 RESID 52 (Y): CA 56.066 56.066 57.407 -1.341 RESID 52 (Y): H 9.313 9.313 9.216 0.097 RESID 53 (H): N 118.763 118.763 120.677 -1.914 RESID 53 (H): CA 59.604 59.604 58.159 1.445 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.317 -1.279 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.947 -5.969 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.647 0.523 RESID 56 (C): N 119.739 119.739 121.562 -1.823 RESID 56 (C): CA 62.790 62.790 62.263 0.527 RESID 56 (C): H 7.016 7.016 8.298 -1.282 RESID 57 (F): N 117.761 117.761 121.642 -3.881 RESID 57 (F): CA 60.929 60.929 61.607 -0.678 RESID 57 (F): H 8.017 8.017 8.120 -0.103 RESID 58 (W): N 114.702 114.702 114.095 0.607 RESID 58 (W): CA 56.453 56.453 57.809 -1.356 RESID 58 (W): H 6.496 6.496 7.520 -1.024 RESID 59 (K): N 117.393 117.393 118.772 -1.379 RESID 59 (K): CA 56.514 56.514 57.885 -1.371 RESID 59 (K): H 7.539 7.539 7.551 -0.012 RESID 60 (V): N 114.682 114.682 118.090 -3.408 RESID 60 (V): CA 62.105 62.105 62.254 -0.149 RESID 60 (V): H 7.072 7.072 7.308 -0.236 RESID 61 (G): N 105.827 105.827 107.168 -1.341 RESID 61 (G): CA 45.394 45.394 44.644 0.750 RESID 61 (G): H 7.428 7.428 7.417 0.011 RESID 62 (H): N 119.294 119.294 121.274 -1.980 RESID 62 (H): CA 55.540 55.540 55.821 -0.281 RESID 62 (H): H 7.560 7.560 7.294 0.266 RESID 63 (S): N 116.800 116.800 117.121 -0.321 RESID 63 (S): CA 57.052 57.052 57.621 -0.569 RESID 63 (S): H 8.374 8.374 8.597 -0.223 RESID 64 (I): N 125.724 125.724 121.931 3.793 RESID 64 (I): CA 60.192 60.192 61.122 -0.930 RESID 64 (I): H 8.765 8.765 8.783 -0.018 RESID 65 (R): N 126.352 126.352 127.675 -1.323 RESID 65 (R): CA 56.787 56.787 57.032 -0.245 RESID 65 (R): H 8.989 8.989 8.880 0.109 RESID 66 (H): N 115.852 115.852 116.912 -1.060 RESID 66 (H): CA 51.801 51.801 52.522 -0.721 RESID 66 (H): H 8.828 8.828 7.894 0.934 RESID 67 (P): CA 65.218 65.218 65.308 -0.090 RESID 68 (D): N 110.757 110.757 116.357 -5.600 RESID 68 (D): CA 54.924 54.924 56.330 -1.406 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.418 1.204 RESID 69 (V): CA 62.228 62.228 63.213 -0.985 RESID 69 (V): H 7.165 7.165 7.233 -0.068 RESID 70 (E): N 115.759 115.759 118.376 -2.617 RESID 70 (E): CA 57.436 57.436 57.492 -0.056 RESID 70 (E): H 7.841 7.841 7.831 0.010 RESID 71 (V): N 117.015 117.015 118.903 -1.888 RESID 71 (V): CA 60.245 60.245 61.049 -0.804 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.656 2.776 RESID 72 (D): CA 55.707 55.707 55.200 0.507 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.509 -0.563 RESID 73 (G): CA 44.920 44.920 46.136 -1.216 RESID 73 (G): H 8.675 8.675 8.759 -0.084 RESID 74 (F): N 122.533 122.533 123.153 -0.620 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.687 -3.533 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.295 -0.309 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.925 -1.690 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.651 0.363 RESID 78 (R): H 8.618 8.618 8.435 0.183 RESID 79 (W): N 124.564 124.564 124.725 -0.161 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.828 -0.343 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.130 2.146 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.656 -3.913 RESID 83 (Q): CA 57.550 57.550 58.313 -0.763 RESID 83 (Q): H 7.598 7.598 7.831 -0.233 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.999 2.054 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.474 -2.253 RESID 86 (K): CA 60.312 60.312 60.250 0.062 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 118.973 -1.451 RESID 87 (K): CA 58.507 58.507 59.765 -1.258 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 116.802 -0.785 RESID 88 (T): CA 66.081 66.081 66.306 -0.225 RESID 88 (T): H 7.837 7.837 8.215 -0.378 RESID 89 (A): N 123.210 123.210 123.233 -0.023 RESID 89 (A): CA 54.197 54.197 54.853 -0.656 RESID 89 (A): H 7.830 7.830 7.806 0.024 RESID 90 (E): N 116.765 116.765 118.465 -1.700 RESID 90 (E): CA 57.866 57.866 58.834 -0.968 RESID 90 (E): H 7.712 7.712 7.433 0.279 RESID 91 (A): N 120.568 120.568 119.047 1.521 RESID 91 (A): CA 52.512 52.512 53.806 -1.294 RESID 91 (A): H 7.473 7.473 7.990 -0.517 RESID 92 (G): N 106.372 106.372 103.692 2.680 RESID 92 (G): CA 45.200 45.200 44.960 0.240 RESID 92 (G): H 7.896 7.896 8.019 -0.123 RESID 93 (G): N 106.355 106.355 108.445 -2.090 RESID 93 (G): CA 44.404 44.404 45.189 -0.785 RESID 93 (G): H 7.772 7.772 7.621 0.151 RESID 94 (V): N 118.147 118.147 118.670 -0.523 RESID 94 (V): CA 61.921 61.921 63.062 -1.141 RESID 94 (V): H 7.838 7.838 7.988 -0.150 RESID 95 (T): N 116.905 116.905 120.475 -3.570 RESID 95 (T): CA 61.544 61.544 61.188 0.356 RESID 95 (T): H 8.147 8.147 8.056 0.091 RESID 96 (G): N 110.815 110.815 110.465 0.350 RESID 96 (G): CA 44.858 44.858 45.380 -0.522 RESID 96 (G): H 8.318 8.318 8.288 0.030 RESID 97 (K): N 120.781 120.781 122.804 -2.023 RESID 97 (K): CA 55.966 55.966 57.193 -1.227 RESID 97 (K): H 8.245 8.245 8.176 0.069 RESID 98 (G): N 109.911 109.911 112.419 -2.508 RESID 98 (G): CA 45.016 45.016 44.462 0.554 RESID 98 (G): H 8.485 8.485 7.903 0.582 RESID 99 (Q): N 119.745 119.745 121.733 -1.988 RESID 99 (Q): CA 55.478 55.478 55.304 0.174 RESID 99 (Q): H 8.291 8.291 8.195 0.096 RESID 100 (D): N 120.767 120.767 122.830 -2.063 RESID 100 (D): CA 54.258 54.258 53.743 0.514 RESID 100 (D): H 8.372 8.372 8.557 -0.185 RESID 101 (G): N 108.642 108.642 108.841 -0.199 RESID 101 (G): CA 45.087 45.087 45.181 -0.094 RESID 101 (G): H 8.273 8.273 8.286 -0.013 RESID 102 (I): N 119.653 119.653 121.698 -2.045 RESID 102 (I): CA 61.114 61.114 60.872 0.242 RESID 102 (I): H 7.990 7.990 8.082 -0.092 RESID 103 (G): N 112.288 112.288 111.782 0.506 RESID 103 (G): CA 44.990 44.990 44.913 0.076 RESID 103 (G): H 8.517 8.517 8.419 0.098 RESID 104 (S): N 115.552 115.552 115.322 0.230 RESID 104 (S): CA 58.120 58.120 57.661 0.459 RESID 104 (S): H 8.163 8.163 7.554 0.609 RESID 105 (K): N 122.601 122.601 125.047 -2.446 RESID 105 (K): CA 56.058 56.058 55.807 0.251 RESID 105 (K): H 8.337 8.337 8.799 -0.462 RESID 106 (A): N 124.219 124.219 122.528 1.691 RESID 106 (A): CA 52.213 52.213 52.601 -0.388 RESID 106 (A): H 8.153 8.153 7.913 0.240 RESID 107 (E): N 119.472 119.472 120.658 -1.186 RESID 107 (E): CA 55.794 55.794 56.635 -0.841 RESID 107 (E): H 8.239 8.239 8.441 -0.202 RESID 108 (K): N 123.677 123.677 125.297 -1.620 RESID 108 (K): CA 56.383 56.383 55.965 0.418 RESID 108 (K): H 8.605 8.605 8.462 0.143 RESID 109 (T): N 115.958 115.958 118.929 -2.971 RESID 109 (T): CA 62.041 62.041 61.544 0.497 RESID 109 (T): H 8.021 8.021 8.507 -0.486 RESID 110 (L): N 127.056 127.056 126.436 0.620 RESID 110 (L): CA 54.258 54.258 55.356 -1.098 RESID 110 (L): H 8.920 8.920 8.413 0.507 RESID 111 (G): N 106.863 106.863 108.502 -1.639 RESID 111 (G): CA 45.622 45.622 45.379 0.243 RESID 111 (G): H 8.418 8.418 8.547 -0.129 RESID 112 (D): N 115.365 115.365 119.272 -3.907 RESID 112 (D): CA 53.565 53.565 53.876 -0.311 RESID 112 (D): H 8.680 8.680 8.209 0.471 RESID 113 (F): N 115.749 115.749 117.925 -2.176 RESID 113 (F): CA 56.112 56.112 56.291 -0.179 RESID 113 (F): H 7.232 7.232 7.541 -0.309 RESID 114 (A): N 123.603 123.603 124.635 -1.032 RESID 114 (A): CA 50.537 50.537 50.382 0.155 RESID 114 (A): H 8.392 8.392 8.813 -0.421 RESID 115 (A): N 118.473 118.473 122.523 -4.050 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.544 0.072 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.911 -0.600 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.147 -2.848 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.345 -1.759 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.628 -0.508 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.466 3.884 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.596 -4.602 RESID 122 (R): CA 56.532 56.532 56.377 0.155 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.736 3.658 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.573 -0.071 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.612 0.782 RESID 126 (K): CA 55.136 55.136 56.494 -1.358 RESID 126 (K): H 8.638 8.638 8.011 0.627 RESID 127 (G): N 111.594 111.594 107.458 4.136 RESID 127 (G): CA 45.534 45.534 46.020 -0.485 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.538 2.053 RESID 128 (C): CA 58.163 58.163 57.395 0.768 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.436 -0.140 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.744 -3.272 RESID 131 (K): CA 56.014 56.014 56.892 -0.878 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.681 -2.440 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.190 1.740 RESID 133 (E): CA 56.198 56.198 55.122 1.076 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.435 -1.224 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.043 -1.340 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.887 -2.688 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.092 -0.456 RESID 137 (V): CA 64.089 64.089 63.610 0.479 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.753 -0.138 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.659 3.107 RESID 140 (S): CA 54.504 54.504 57.215 -2.711 RESID 140 (S): H 9.278 9.278 8.742 0.536 RESID 141 (K): N 118.714 118.714 124.358 -5.644 RESID 141 (K): CA 54.680 54.680 54.135 0.545 RESID 141 (K): H 7.840 7.840 8.121 -0.281 RESID 142 (K): N 126.494 126.494 125.531 0.963 RESID 142 (K): CA 54.522 54.522 57.540 -3.018 RESID 142 (K): H 8.063 8.063 8.206 -0.143 RESID 143 (M): N 119.894 119.894 123.422 -3.528 RESID 143 (M): CA 54.675 54.675 54.517 0.157 RESID 143 (M): H 8.804 8.804 8.640 0.164 RESID 144 (V): N 122.028 122.028 122.377 -0.349 RESID 144 (V): CA 61.645 61.645 60.174 1.471 RESID 144 (V): H 8.193 8.193 8.506 -0.313 RESID 145 (D): N 131.694 131.694 127.031 4.663 RESID 145 (D): CA 50.326 50.326 50.692 -0.366 RESID 145 (D): H 9.811 9.811 8.594 1.217 RESID 146 (P): HA 4.108 4.108 4.260 -0.152 RESID 146 (P): CA 64.107 64.107 64.202 -0.095 RESID 147 (E): N 115.294 115.294 117.192 -1.898 RESID 147 (E): CA 56.541 56.541 57.164 -0.623 RESID 147 (E): H 8.320 8.320 7.792 0.528 RESID 148 (K): N 117.929 117.929 119.130 -1.201 RESID 148 (K): CA 53.097 53.097 53.682 -0.585 RESID 148 (K): H 7.660 7.660 7.312 0.348 RESID 149 (P): HA 4.233 4.233 4.296 -0.063 RESID 149 (P): CA 64.886 64.886 64.504 0.382 RESID 150 (Q): N 119.531 119.531 115.607 3.924 RESID 150 (Q): CA 56.883 56.883 57.424 -0.541 RESID 150 (Q): H 9.378 9.378 8.440 0.938 RESID 151 (L): N 117.441 117.441 118.080 -0.639 RESID 151 (L): CA 54.333 54.333 56.134 -1.801 RESID 151 (L): H 7.142 7.142 7.361 -0.219 RESID 152 (G): N 103.991 103.991 104.854 -0.863 RESID 152 (G): CA 44.272 44.272 44.629 -0.357 RESID 152 (G): H 7.441 7.441 7.426 0.015 RESID 153 (M): N 120.094 120.094 120.456 -0.362 RESID 153 (M): CA 55.456 55.456 56.066 -0.610 RESID 153 (M): H 8.224 8.224 8.263 -0.039 RESID 154 (I): N 121.419 121.419 125.422 -4.003 RESID 154 (I): CA 58.867 58.867 59.285 -0.418 RESID 154 (I): H 8.168 8.168 8.670 -0.502 RESID 155 (D): N 118.739 118.739 128.039 -9.300 RESID 155 (D): CA 55.803 55.803 54.550 1.253 RESID 155 (D): H 7.966 7.966 8.585 -0.619 RESID 156 (R): N 123.603 123.603 124.293 -0.690 RESID 156 (R): CA 54.689 54.689 55.027 -0.338 RESID 156 (R): H 7.803 7.803 8.151 -0.348 RESID 157 (W): N 122.394 122.394 125.924 -3.530 RESID 157 (W): CA 56.769 56.769 56.443 0.326 RESID 157 (W): H 8.527 8.527 8.246 0.281 RESID 158 (Y): N 114.400 114.400 114.355 0.045 RESID 158 (Y): CA 56.389 56.389 57.872 -1.483 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.419 -0.816 RESID 159 (H): CA 57.330 57.330 55.430 1.900 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.164 -0.621 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.294 -0.127 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.023 2.812 RESID 163 (F): CA 60.820 60.820 61.755 -0.935 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.578 -3.720 RESID 164 (V): CA 66.673 66.673 66.599 0.074 RESID 164 (V): H 8.235 8.235 8.360 -0.125 RESID 165 (K): N 118.473 118.473 119.733 -1.260 RESID 165 (K): CA 58.727 58.727 59.315 -0.588 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.706 -0.057 RESID 166 (N): CA 52.635 52.635 52.683 -0.048 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.083 -0.938 RESID 167 (R): CA 60.481 60.481 60.115 0.366 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.520 -1.011 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.575 2.164 RESID 169 (E): CA 58.892 58.892 58.601 0.291 RESID 169 (E): H 8.395 8.395 8.454 -0.059 RESID 170 (L): N 115.955 115.955 117.092 -1.137 RESID 170 (L): CA 54.925 54.925 55.048 -0.123 RESID 170 (L): H 7.761 7.761 7.938 -0.177 RESID 171 (G): N 106.618 106.618 107.596 -0.978 RESID 171 (G): CA 45.188 45.188 45.726 -0.538 RESID 171 (G): H 7.734 7.734 7.919 -0.185 RESID 172 (F): N 123.738 123.738 121.305 2.433 RESID 172 (F): CA 57.734 57.734 56.050 1.685 RESID 172 (F): H 8.125 8.125 8.180 -0.055 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 55.997 -0.843 RESID 173 (R): H 5.925 5.925 7.588 -1.663 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.247 -0.084 RESID 175 (E): N 112.619 112.619 117.104 -4.485 RESID 175 (E): CA 56.944 56.944 57.026 -0.082 RESID 175 (E): H 8.966 8.966 8.530 0.436 RESID 176 (Y): N 122.386 122.386 119.489 2.897 RESID 176 (Y): CA 52.993 52.993 58.782 -5.789 RESID 176 (Y): H 7.514 7.514 7.074 0.440 RESID 177 (S): N 112.252 112.252 116.526 -4.274 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.626 -1.500 RESID 178 (A): N 121.897 121.897 124.345 -2.448 RESID 178 (A): CA 53.959 53.959 55.361 -1.402 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.307 -4.944 RESID 179 (S): CA 58.892 58.892 59.921 -1.029 RESID 179 (S): H 7.450 7.450 8.210 -0.760 RESID 180 (Q): N 118.340 118.340 119.441 -1.101 RESID 180 (Q): CA 55.953 55.953 55.592 0.361 RESID 180 (Q): H 7.598 7.598 7.258 0.340 RESID 181 (L): N 119.508 119.508 121.464 -1.956 RESID 181 (L): CA 55.136 55.136 55.263 -0.127 RESID 181 (L): H 7.652 7.652 7.491 0.161 RESID 182 (K): N 128.519 128.519 125.112 3.407 RESID 182 (K): CA 58.640 58.640 58.051 0.589 RESID 182 (K): H 9.088 9.088 8.721 0.367 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.305 -0.478 RESID 184 (F): CA 61.614 61.614 61.993 -0.379 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.541 -6.888 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.435 0.263 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.097 -1.298 RESID 187 (L): CA 54.130 54.130 53.763 0.367 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.070 -1.818 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.798 1.141 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.251 -1.766 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.685 -3.885 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.852 -0.843 RESID 195 (L): CA 57.254 57.254 57.842 -0.588 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.268 -0.349 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.173 -1.347 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.445 -4.617 RESID 199 (L): CA 51.380 51.380 52.103 -0.723 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 64.340 -0.813 RESID 201 (G): N 108.409 108.409 107.480 0.929 RESID 201 (G): CA 44.297 44.297 45.597 -1.300 RESID 201 (G): H 8.370 8.370 8.269 0.101 RESID 202 (V): N 120.044 120.044 119.189 0.855 RESID 202 (V): CA 61.298 61.298 61.462 -0.164 RESID 202 (V): H 8.050 8.050 7.895 0.155 RESID 203 (K): N 124.891 124.891 119.994 4.897 RESID 203 (K): CA 55.636 55.636 55.467 0.170 RESID 203 (K): H 8.350 8.350 8.280 0.070 RESID 204 (S): N 117.895 117.895 116.648 1.247 RESID 204 (S): CA 57.849 57.849 58.495 -0.646 RESID 204 (S): H 8.375 8.375 8.566 -0.191 RESID 205 (E): N 123.136 123.136 120.119 3.017 RESID 205 (E): CA 56.237 56.237 55.166 1.071 RESID 205 (E): H 8.516 8.516 8.982 -0.466 RESID 206 (G): N 109.546 109.546 109.704 -0.158 RESID 206 (G): CA 44.867 44.867 44.883 -0.016 RESID 206 (G): H 8.378 8.378 8.332 0.046 RESID 207 (K): N 120.795 120.795 122.795 -2.000 RESID 207 (K): CA 55.675 55.675 56.252 -0.577 RESID 207 (K): H 8.120 8.120 8.312 -0.192 RESID 208 (R): N 122.719 122.719 121.150 1.569 RESID 208 (R): CA 55.610 55.610 56.324 -0.714 RESID 208 (R): H 8.403 8.403 7.744 0.659 RESID 209 (K): N 122.771 122.771 122.389 0.382 RESID 209 (K): CA 56.294 56.294 56.512 -0.218 RESID 209 (K): H 8.344 8.344 8.169 0.175 RESID 210 (G): N 110.488 110.488 108.827 1.661 RESID 210 (G): CA 45.060 45.060 45.316 -0.256 RESID 210 (G): H 8.587 8.587 8.193 0.394 RESID 211 (D): N 120.011 120.011 120.220 -0.209 RESID 211 (D): CA 53.933 53.933 54.342 -0.409 RESID 211 (D): H 8.192 8.192 8.283 -0.091 RESID 212 (E): N 120.328 120.328 119.231 1.097 RESID 212 (E): CA 56.435 56.435 56.761 -0.326 RESID 212 (E): H 8.386 8.386 8.209 0.177 RESID 213 (V): N 119.504 119.504 118.880 0.624 RESID 213 (V): CA 61.539 61.539 61.188 0.351 RESID 213 (V): H 8.070 8.070 7.460 0.610 N HA C CA CB H RESID 4 (S): 1.109 ----- ----- -0.558 ----- 0.536 RESID 5 (S): 1.744 ----- ----- -0.387 ----- 0.417 RESID 6 (D): 1.799 ----- ----- 0.164 ----- -0.153 RESID 7 (K): 1.160 ----- ----- -0.972 ----- 0.352 RESID 8 (L): 1.238 ----- ----- -0.064 ----- 0.066 RESID 9 (Y): -5.369 ----- ----- -2.279 ----- -0.721 RESID 10 (R): 0.267 ----- ----- -0.682 ----- -0.546 RESID 11 (V): -1.873 ----- ----- -1.560 ----- 0.097 RESID 12 (E): -4.964 ----- ----- -0.525 ----- 0.020 RESID 13 (Y): -1.907 ----- ----- -0.637 ----- -0.565 RESID 14 (A): -1.779 ----- ----- 0.867 ----- 0.640 RESID 15 (K): -1.801 ----- ----- -0.489 ----- -1.954 RESID 16 (S): 3.786 ----- ----- 0.035 ----- 0.309 RESID 17 (G): 2.285 ----- ----- 0.110 ----- 0.424 RESID 18 (R): -4.668 ----- ----- -0.101 ----- 0.895 RESID 19 (A): 0.956 ----- ----- -0.517 ----- 0.703 RESID 20 (S): -1.148 ----- ----- 0.092 ----- 0.284 RESID 21 (C): 0.406 ----- ----- -1.867 ----- -0.748 RESID 22 (K): -0.838 ----- ----- -1.305 ----- 0.370 RESID 23 (K): 2.077 ----- ----- -0.944 ----- 1.083 RESID 24 (C): 0.098 ----- ----- 0.932 ----- 0.024 RESID 25 (S): 2.149 ----- ----- 0.821 ----- -0.177 RESID 26 (E): -1.878 ----- ----- -1.633 ----- 0.696 RESID 27 (S): 0.536 ----- ----- 0.043 ----- 0.058 RESID 28 (I): 3.040 ----- ----- -0.493 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.650 ----- ----- -0.189 ----- 0.421 RESID 31 (D): -0.005 ----- ----- 1.101 ----- 0.214 RESID 32 (S): 1.056 ----- ----- 0.067 ----- 0.133 RESID 33 (L): -2.456 ----- ----- 0.372 ----- 0.095 RESID 34 (R): 0.117 ----- ----- -0.595 ----- 0.479 RESID 35 (M): -0.749 ----- ----- -1.399 ----- -0.142 RESID 36 (A): 1.373 ----- ----- -0.780 ----- 0.606 RESID 37 (I): -6.290 ----- ----- 0.130 ----- -0.265 RESID 38 (M): -4.423 ----- ----- -4.712 ----- -0.266 RESID 39 (V): 1.690 ----- ----- -1.415 ----- 0.873 RESID 40 (Q): -1.986 ----- ----- -0.659 ----- -0.236 RESID 42 (P): ----- ----- ----- -1.161 ----- ----- RESID 43 (M): -1.857 ----- ----- 0.122 ----- 0.096 RESID 44 (F): 1.024 ----- ----- -0.633 ----- 0.007 RESID 45 (D): -3.957 ----- ----- -2.020 ----- -0.250 RESID 46 (G): 0.744 ----- ----- -0.478 ----- -0.535 RESID 47 (K): -4.541 ----- ----- -0.890 ----- -0.249 RESID 48 (V): -8.077 ----- ----- -1.999 ----- 0.129 RESID 49 (P): ----- ----- ----- 0.246 ----- ----- RESID 50 (H): 1.239 ----- ----- -0.975 ----- 1.056 RESID 51 (W): -2.927 ----- ----- 0.302 ----- 0.569 RESID 52 (Y): -1.452 ----- ----- -1.341 ----- 0.097 RESID 53 (H): -1.914 ----- ----- 1.445 ----- 0.417 RESID 54 (F): -1.279 ----- ----- 0.977 ----- 0.207 RESID 55 (S): -5.969 ----- ----- -0.464 ----- 0.523 RESID 56 (C): -1.823 ----- ----- 0.527 ----- -1.282 RESID 57 (F): -3.881 ----- ----- -0.678 ----- -0.103 RESID 58 (W): 0.607 ----- ----- -1.356 ----- -1.024 RESID 59 (K): -1.379 ----- ----- -1.371 ----- -0.012 RESID 60 (V): -3.408 ----- ----- -0.149 ----- -0.236 RESID 61 (G): -1.341 ----- ----- 0.750 ----- 0.011 RESID 62 (H): -1.980 ----- ----- -0.281 ----- 0.266 RESID 63 (S): -0.321 ----- ----- -0.569 ----- -0.223 RESID 64 (I): 3.793 ----- ----- -0.930 ----- -0.018 RESID 65 (R): -1.323 ----- ----- -0.245 ----- 0.109 RESID 66 (H): -1.060 ----- ----- -0.721 ----- 0.934 RESID 67 (P): ----- ----- ----- -0.090 ----- ----- RESID 68 (D): -5.600 ----- ----- -1.406 ----- 0.180 RESID 69 (V): 1.204 ----- ----- -0.985 ----- -0.068 RESID 70 (E): -2.617 ----- ----- -0.056 ----- 0.010 RESID 71 (V): -1.888 ----- ----- -0.804 ----- -0.097 RESID 72 (D): 2.776 ----- ----- 0.507 ----- 0.066 RESID 73 (G): -0.563 ----- ----- -1.216 ----- -0.084 RESID 74 (F): -0.620 ----- ----- 0.484 ----- -0.056 RESID 75 (S): -3.533 ----- ----- -0.485 ----- -0.156 RESID 76 (E): -1.135 ----- ----- -0.309 ----- -0.128 RESID 77 (L): -1.690 ----- ----- -0.929 ----- -0.228 RESID 78 (R): -0.735 ----- ----- 0.363 ----- 0.183 RESID 79 (W): -0.161 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.343 ----- ----- -0.704 ----- 0.294 RESID 81 (D): -0.966 ----- ----- -0.321 ----- -0.488 RESID 82 (Q): 2.146 ----- ----- 0.447 ----- 0.366 RESID 83 (Q): -3.913 ----- ----- -0.763 ----- -0.233 RESID 84 (K): -1.374 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.054 ----- ----- -0.602 ----- 0.286 RESID 86 (K): -2.253 ----- ----- 0.062 ----- 0.248 RESID 87 (K): -1.451 ----- ----- -1.258 ----- 0.346 RESID 88 (T): -0.785 ----- ----- -0.225 ----- -0.378 RESID 89 (A): -0.023 ----- ----- -0.656 ----- 0.024 RESID 90 (E): -1.700 ----- ----- -0.968 ----- 0.279 RESID 91 (A): 1.521 ----- ----- -1.294 ----- -0.517 RESID 92 (G): 2.680 ----- ----- 0.240 ----- -0.123 RESID 93 (G): -2.090 ----- ----- -0.785 ----- 0.151 RESID 94 (V): -0.523 ----- ----- -1.141 ----- -0.150 RESID 95 (T): -3.570 ----- ----- 0.356 ----- 0.091 RESID 96 (G): 0.350 ----- ----- -0.522 ----- 0.030 RESID 97 (K): -2.023 ----- ----- -1.227 ----- 0.069 RESID 98 (G): -2.508 ----- ----- 0.554 ----- 0.582 RESID 99 (Q): -1.988 ----- ----- 0.174 ----- 0.096 RESID 100 (D): -2.063 ----- ----- 0.514 ----- -0.185 RESID 101 (G): -0.199 ----- ----- -0.094 ----- -0.013 RESID 102 (I): -2.045 ----- ----- 0.242 ----- -0.092 RESID 103 (G): 0.506 ----- ----- 0.076 ----- 0.098 RESID 104 (S): 0.230 ----- ----- 0.459 ----- 0.609 RESID 105 (K): -2.446 ----- ----- 0.251 ----- -0.462 RESID 106 (A): 1.691 ----- ----- -0.388 ----- 0.240 RESID 107 (E): -1.186 ----- ----- -0.841 ----- -0.202 RESID 108 (K): -1.620 ----- ----- 0.418 ----- 0.143 RESID 109 (T): -2.971 ----- ----- 0.497 ----- -0.486 RESID 110 (L): 0.620 ----- ----- -1.098 ----- 0.507 RESID 111 (G): -1.639 ----- ----- 0.243 ----- -0.129 RESID 112 (D): -3.907 ----- ----- -0.311 ----- 0.471 RESID 113 (F): -2.176 ----- ----- -0.179 ----- -0.309 RESID 114 (A): -1.032 ----- ----- 0.155 ----- -0.421 RESID 115 (A): -4.050 ----- ----- -0.558 ----- 0.072 RESID 116 (E): -6.239 ----- ----- -0.600 ----- 0.346 RESID 117 (Y): -2.848 ----- ----- -0.344 ----- -0.509 RESID 118 (A): -1.759 ----- ----- 0.581 ----- 0.590 RESID 119 (K): -2.286 ----- ----- -0.508 ----- -1.990 RESID 120 (S): 3.884 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.602 ----- ----- 0.155 ----- 1.113 RESID 123 (S): 3.775 ----- ----- -0.296 ----- 1.756 RESID 124 (T): 3.658 ----- ----- -0.152 ----- 0.789 RESID 125 (C): -0.071 ----- ----- -1.395 ----- -0.228 RESID 126 (K): 0.782 ----- ----- -1.358 ----- 0.627 RESID 127 (G): 4.136 ----- ----- -0.485 ----- 1.493 RESID 128 (C): 2.053 ----- ----- 0.768 ----- 0.410 RESID 129 (M): -0.140 ----- ----- -0.110 ----- -0.077 RESID 130 (E): -0.923 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.272 ----- ----- -0.878 ----- 0.011 RESID 132 (I): -2.440 ----- ----- -0.526 ----- 0.149 RESID 133 (E): 1.740 ----- ----- 1.076 ----- 0.158 RESID 134 (K): -1.224 ----- ----- -0.132 ----- -0.325 RESID 135 (G): -1.340 ----- ----- -0.015 ----- 0.009 RESID 136 (Q): -2.688 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.456 ----- ----- 0.479 ----- 0.123 RESID 138 (R): -3.112 ----- ----- -0.991 ----- 0.373 RESID 139 (L): -0.138 ----- ----- -0.724 ----- 0.177 RESID 140 (S): 3.107 ----- ----- -2.711 ----- 0.536 RESID 141 (K): -5.644 ----- ----- 0.545 ----- -0.281 RESID 142 (K): 0.963 ----- ----- -3.018 ----- -0.143 RESID 143 (M): -3.528 ----- ----- 0.157 ----- 0.164 RESID 144 (V): -0.349 ----- ----- 1.471 ----- -0.313 RESID 145 (D): 4.663 ----- ----- -0.366 ----- 1.217 RESID 146 (P): ----- -0.152 ----- -0.095 ----- ----- RESID 147 (E): -1.898 ----- ----- -0.623 ----- 0.528 RESID 148 (K): -1.201 ----- ----- -0.585 ----- 0.348 RESID 149 (P): ----- -0.063 ----- 0.382 ----- ----- RESID 150 (Q): 3.924 ----- ----- -0.541 ----- 0.938 RESID 151 (L): -0.639 ----- ----- -1.801 ----- -0.219 RESID 152 (G): -0.863 ----- ----- -0.357 ----- 0.015 RESID 153 (M): -0.362 ----- ----- -0.610 ----- -0.039 RESID 154 (I): -4.003 ----- ----- -0.418 ----- -0.502 RESID 155 (D): -9.300 ----- ----- 1.253 ----- -0.619 RESID 156 (R): -0.690 ----- ----- -0.338 ----- -0.348 RESID 157 (W): -3.530 ----- ----- 0.326 ----- 0.281 RESID 158 (Y): 0.045 ----- ----- -1.483 ----- 0.656 RESID 159 (H): -0.816 ----- ----- 1.900 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.410 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.621 ----- 0.592 RESID 162 (C): 0.582 ----- ----- -0.127 ----- -1.033 RESID 163 (F): 2.812 ----- ----- -0.935 ----- 0.020 RESID 164 (V): -3.720 ----- ----- 0.074 ----- -0.125 RESID 165 (K): -1.260 ----- ----- -0.588 ----- -0.450 RESID 166 (N): -0.057 ----- ----- -0.048 ----- -0.246 RESID 167 (R): -0.938 ----- ----- 0.366 ----- -0.390 RESID 168 (E): -1.011 ----- ----- -0.397 ----- -0.130 RESID 169 (E): 2.164 ----- ----- 0.291 ----- -0.059 RESID 170 (L): -1.137 ----- ----- -0.123 ----- -0.177 RESID 171 (G): -0.978 ----- ----- -0.538 ----- -0.185 RESID 172 (F): 2.433 ----- ----- 1.685 ----- -0.055 RESID 173 (R): 1.550 ----- ----- -0.843 ----- -1.663 RESID 174 (P): ----- -0.329 ----- -0.084 ----- ----- RESID 175 (E): -4.485 ----- ----- -0.082 ----- 0.436 RESID 176 (Y): 2.897 ----- ----- -5.789 ----- 0.440 RESID 177 (S): -4.274 ----- ----- -0.638 ----- -1.500 RESID 178 (A): -2.448 ----- ----- -1.402 ----- -0.093 RESID 179 (S): -4.944 ----- ----- -1.029 ----- -0.760 RESID 180 (Q): -1.101 ----- ----- 0.361 ----- 0.340 RESID 181 (L): -1.956 ----- ----- -0.127 ----- 0.161 RESID 182 (K): 3.407 ----- ----- 0.589 ----- 0.367 RESID 183 (G): -0.996 ----- ----- -0.490 ----- 0.222 RESID 184 (F): -0.478 ----- ----- -0.379 ----- -0.020 RESID 185 (S): -6.888 ----- ----- -0.833 ----- -0.447 RESID 186 (L): -1.148 ----- ----- 0.263 ----- 0.013 RESID 187 (L): -1.298 ----- ----- 0.367 ----- -0.150 RESID 188 (A): -1.818 ----- ----- -0.397 ----- 0.350 RESID 189 (T): 1.141 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.766 ----- ----- -0.348 ----- 0.853 RESID 191 (D): -0.697 ----- ----- -0.294 ----- -0.636 RESID 192 (K): 0.821 ----- ----- 0.374 ----- 0.343 RESID 193 (E): -3.885 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.706 ----- ----- -0.316 ----- -0.070 RESID 195 (L): -0.843 ----- ----- -0.588 ----- 0.358 RESID 196 (K): -0.349 ----- ----- -0.157 ----- 0.261 RESID 197 (K): -3.689 ----- ----- -0.928 ----- -0.508 RESID 198 (Q): -1.347 ----- ----- 0.027 ----- -0.376 RESID 199 (L): -4.617 ----- ----- -0.723 ----- -0.261 RESID 200 (P): ----- ----- ----- -0.813 ----- ----- RESID 201 (G): 0.929 ----- ----- -1.300 ----- 0.101 RESID 202 (V): 0.855 ----- ----- -0.164 ----- 0.155 RESID 203 (K): 4.897 ----- ----- 0.170 ----- 0.070 RESID 204 (S): 1.247 ----- ----- -0.646 ----- -0.191 RESID 205 (E): 3.017 ----- ----- 1.071 ----- -0.466 RESID 206 (G): -0.158 ----- ----- -0.016 ----- 0.046 RESID 207 (K): -2.000 ----- ----- -0.577 ----- -0.192 RESID 208 (R): 1.569 ----- ----- -0.714 ----- 0.659 RESID 209 (K): 0.382 ----- ----- -0.218 ----- 0.175 RESID 210 (G): 1.661 ----- ----- -0.256 ----- 0.394 RESID 211 (D): -0.209 ----- ----- -0.409 ----- -0.091 RESID 212 (E): 1.097 ----- ----- -0.326 ----- 0.177 RESID 213 (V): 0.624 ----- ----- 0.351 ----- 0.610 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 199 Average Difference: 0.877 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 4 Average Difference: 0.162 +/- 0.118 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 209 Average Difference: 0.380 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.052 +/- 0.520 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.127 -0.078 RESID 4 (S): N 117.200 117.200 118.993 -1.793 RESID 4 (S): CA 58.033 58.033 57.840 0.193 RESID 4 (S): H 8.517 8.517 8.326 0.191 RESID 5 (S): N 117.200 117.200 114.384 2.816 RESID 5 (S): CA 57.862 57.862 57.972 -0.110 RESID 5 (S): H 8.360 8.360 8.354 0.006 RESID 6 (D): N 122.367 122.367 123.695 -1.328 RESID 6 (D): CA 53.834 53.834 55.255 -1.421 RESID 6 (D): H 8.319 8.319 8.648 -0.329 RESID 7 (K): N 120.499 120.499 120.070 0.429 RESID 7 (K): CA 55.812 55.812 56.711 -0.899 RESID 7 (K): H 8.147 8.147 7.552 0.595 RESID 8 (L): N 123.053 123.053 120.977 2.076 RESID 8 (L): CA 55.461 55.461 54.465 0.996 RESID 8 (L): H 8.763 8.763 8.590 0.173 RESID 9 (Y): N 110.539 110.539 116.646 -6.107 RESID 9 (Y): CA 53.925 53.925 56.398 -2.473 RESID 9 (Y): H 6.704 6.704 7.445 -0.741 RESID 10 (R): N 120.781 120.781 120.504 0.277 RESID 10 (R): CA 54.084 54.084 54.754 -0.670 RESID 10 (R): H 8.290 8.290 8.813 -0.523 RESID 11 (V): N 122.794 122.794 124.649 -1.855 RESID 11 (V): CA 58.094 58.094 59.638 -1.544 RESID 11 (V): H 8.878 8.878 8.769 0.109 RESID 12 (E): N 119.267 119.267 124.214 -4.947 RESID 12 (E): CA 54.241 54.241 54.756 -0.515 RESID 12 (E): H 8.395 8.395 8.365 0.030 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.439 -0.627 RESID 13 (Y): H 7.798 7.798 8.354 -0.556 RESID 14 (A): N 125.582 125.582 127.360 -1.778 RESID 14 (A): CA 53.921 53.921 53.048 0.873 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.599 -1.948 RESID 16 (S): N 112.794 112.794 109.000 3.794 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.378 0.314 RESID 17 (G): N 108.978 108.978 106.680 2.298 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.280 -0.100 RESID 18 (R): H 8.473 8.473 7.569 0.904 RESID 19 (A): N 123.894 123.894 122.937 0.957 RESID 19 (A): CA 51.704 51.704 52.220 -0.516 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.973 -1.281 RESID 20 (S): CA 56.681 56.681 56.600 0.081 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.211 0.062 RESID 21 (C): CA 57.694 57.694 59.463 -1.769 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.216 -1.029 RESID 22 (K): CA 55.880 55.880 57.592 -1.712 RESID 22 (K): H 8.556 8.556 8.144 0.412 RESID 23 (K): N 121.212 121.212 119.144 2.068 RESID 23 (K): CA 57.076 57.076 58.072 -0.996 RESID 23 (K): H 8.954 8.954 7.883 1.071 RESID 24 (C): N 116.990 116.990 116.910 0.080 RESID 24 (C): CA 58.788 58.788 57.860 0.928 RESID 24 (C): H 8.159 8.159 8.147 0.012 RESID 25 (S): N 116.069 116.069 113.960 2.109 RESID 25 (S): CA 61.034 61.034 60.226 0.808 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.482 -1.882 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.794 0.526 RESID 27 (S): CA 58.834 58.834 58.780 0.054 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.548 3.047 RESID 28 (I): CA 58.173 58.173 58.662 -0.489 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.184 0.395 RESID 30 (K): N 125.063 125.063 123.406 1.657 RESID 30 (K): CA 58.209 58.209 58.392 -0.184 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.683 1.063 RESID 32 (S): CA 58.427 58.427 58.354 0.073 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.543 -2.446 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.455 0.133 RESID 34 (R): CA 53.495 53.495 54.078 -0.583 RESID 34 (R): H 9.076 9.076 8.584 0.492 RESID 35 (M): N 118.607 118.607 119.331 -0.724 RESID 35 (M): CA 53.003 53.003 54.368 -1.365 RESID 35 (M): H 8.521 8.521 8.641 -0.120 RESID 36 (A): N 123.494 123.494 122.055 1.439 RESID 36 (A): CA 49.299 49.299 50.009 -0.710 RESID 36 (A): H 9.440 9.440 8.784 0.656 RESID 37 (I): N 116.136 116.136 122.161 -6.025 RESID 37 (I): CA 59.805 59.805 59.792 0.013 RESID 37 (I): H 7.849 7.849 8.023 -0.174 RESID 38 (M): N 125.094 125.094 129.189 -4.095 RESID 38 (M): CA 52.292 52.292 55.903 -3.611 RESID 38 (M): H 8.242 8.242 8.414 -0.172 RESID 39 (V): N 121.400 121.400 117.531 3.869 RESID 39 (V): CA 59.383 59.383 59.342 0.041 RESID 39 (V): H 8.523 8.523 8.149 0.374 RESID 40 (Q): N 123.935 123.935 124.498 -0.563 RESID 40 (Q): CA 55.578 55.578 56.162 -0.584 RESID 40 (Q): H 8.402 8.402 8.683 -0.281 RESID 42 (P): CA 62.881 62.881 64.779 -1.898 RESID 43 (M): N 116.094 116.094 116.413 -0.319 RESID 43 (M): CA 55.596 55.596 55.935 -0.339 RESID 43 (M): H 8.014 8.014 7.670 0.344 RESID 44 (F): N 115.285 115.285 113.650 1.635 RESID 44 (F): CA 54.826 54.826 55.926 -1.100 RESID 44 (F): H 7.038 7.038 7.033 0.005 RESID 45 (D): N 118.794 118.794 122.731 -3.937 RESID 45 (D): CA 53.162 53.162 55.309 -2.147 RESID 45 (D): H 8.373 8.373 8.650 -0.277 RESID 46 (G): N 110.990 110.990 110.213 0.777 RESID 46 (G): CA 44.234 44.234 44.662 -0.428 RESID 46 (G): H 7.382 7.382 7.839 -0.457 RESID 47 (K): N 116.894 116.894 121.665 -4.771 RESID 47 (K): CA 54.030 54.030 55.038 -1.008 RESID 47 (K): H 8.049 8.049 8.381 -0.332 RESID 48 (V): N 116.436 116.436 124.648 -8.212 RESID 48 (V): CA 56.703 56.703 59.093 -2.390 RESID 48 (V): H 8.920 8.920 8.809 0.111 RESID 49 (P): CA 61.596 61.596 61.409 0.187 RESID 50 (H): N 124.294 124.294 123.072 1.222 RESID 50 (H): CA 53.907 53.907 55.062 -1.155 RESID 50 (H): H 8.678 8.678 7.608 1.070 RESID 51 (W): N 121.479 121.479 124.412 -2.933 RESID 51 (W): CA 57.129 57.129 56.796 0.333 RESID 51 (W): H 8.756 8.756 8.160 0.596 RESID 52 (Y): N 114.163 114.163 115.637 -1.474 RESID 52 (Y): CA 56.066 56.066 57.380 -1.314 RESID 52 (Y): H 9.313 9.313 9.184 0.129 RESID 53 (H): N 118.763 118.763 120.702 -1.939 RESID 53 (H): CA 59.604 59.604 58.162 1.442 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.320 -1.282 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.836 -5.858 RESID 55 (S): CA 61.219 61.219 61.670 -0.451 RESID 55 (S): H 9.170 9.170 8.637 0.533 RESID 56 (C): N 119.739 119.739 121.589 -1.850 RESID 56 (C): CA 62.790 62.790 62.291 0.499 RESID 56 (C): H 7.016 7.016 8.311 -1.295 RESID 57 (F): N 117.761 117.761 121.751 -3.990 RESID 57 (F): CA 60.929 60.929 61.792 -0.863 RESID 57 (F): H 8.017 8.017 8.208 -0.191 RESID 58 (W): N 114.702 114.702 114.819 -0.117 RESID 58 (W): CA 56.453 56.453 58.127 -1.674 RESID 58 (W): H 6.496 6.496 7.614 -1.118 RESID 59 (K): N 117.393 117.393 119.596 -2.203 RESID 59 (K): CA 56.514 56.514 58.077 -1.563 RESID 59 (K): H 7.539 7.539 7.639 -0.100 RESID 60 (V): N 114.682 114.682 117.999 -3.317 RESID 60 (V): CA 62.105 62.105 62.941 -0.836 RESID 60 (V): H 7.072 7.072 7.381 -0.309 RESID 61 (G): N 105.827 105.827 106.698 -0.871 RESID 61 (G): CA 45.394 45.394 44.650 0.744 RESID 61 (G): H 7.428 7.428 7.387 0.041 RESID 62 (H): N 119.294 119.294 121.344 -2.050 RESID 62 (H): CA 55.540 55.540 56.597 -1.057 RESID 62 (H): H 7.560 7.560 7.303 0.257 RESID 63 (S): N 116.800 116.800 117.967 -1.167 RESID 63 (S): CA 57.052 57.052 57.529 -0.477 RESID 63 (S): H 8.374 8.374 8.607 -0.233 RESID 64 (I): N 125.724 125.724 122.669 3.055 RESID 64 (I): CA 60.192 60.192 60.754 -0.562 RESID 64 (I): H 8.765 8.765 8.703 0.062 RESID 65 (R): N 126.352 126.352 126.929 -0.577 RESID 65 (R): CA 56.787 56.787 56.583 0.204 RESID 65 (R): H 8.989 8.989 8.495 0.494 RESID 66 (H): N 115.852 115.852 117.058 -1.206 RESID 66 (H): CA 51.801 51.801 52.536 -0.735 RESID 66 (H): H 8.828 8.828 7.914 0.914 RESID 67 (P): CA 65.218 65.218 65.304 -0.086 RESID 68 (D): N 110.757 110.757 116.416 -5.659 RESID 68 (D): CA 54.924 54.924 56.411 -1.488 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.499 1.123 RESID 69 (V): CA 62.228 62.228 63.865 -1.637 RESID 69 (V): H 7.165 7.165 7.137 0.028 RESID 70 (E): N 115.759 115.759 119.899 -4.140 RESID 70 (E): CA 57.436 57.436 57.842 -0.406 RESID 70 (E): H 7.841 7.841 7.933 -0.092 RESID 71 (V): N 117.015 117.015 118.870 -1.855 RESID 71 (V): CA 60.245 60.245 61.044 -0.799 RESID 71 (V): H 7.807 7.807 7.899 -0.092 RESID 72 (D): N 131.432 131.432 128.643 2.789 RESID 72 (D): CA 55.707 55.707 55.196 0.511 RESID 72 (D): H 9.015 9.015 8.943 0.072 RESID 73 (G): N 112.946 112.946 113.498 -0.552 RESID 73 (G): CA 44.920 44.920 46.136 -1.216 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.143 -0.610 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.691 -3.537 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.131 -1.131 RESID 76 (E): CA 55.987 55.987 56.297 -0.310 RESID 76 (E): H 7.404 7.404 7.529 -0.125 RESID 77 (L): N 118.235 118.235 119.916 -1.681 RESID 77 (L): CA 53.829 53.829 54.753 -0.924 RESID 77 (L): H 7.058 7.058 7.281 -0.223 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.650 0.364 RESID 78 (R): H 8.618 8.618 8.427 0.191 RESID 79 (W): N 124.564 124.564 124.726 -0.162 RESID 79 (W): CA 61.693 61.693 60.925 0.768 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.521 -0.700 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.684 -0.959 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.126 2.150 RESID 82 (Q): CA 59.376 59.376 58.924 0.452 RESID 82 (Q): H 8.113 8.113 7.741 0.372 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.685 -0.087 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.121 -0.541 RESID 85 (V): N 121.053 121.053 118.989 2.064 RESID 85 (V): CA 67.173 67.173 67.769 -0.596 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.479 -2.258 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.027 0.253 RESID 87 (K): N 117.522 117.522 118.988 -1.466 RESID 87 (K): CA 58.507 58.507 59.792 -1.285 RESID 87 (K): H 8.643 8.643 8.317 0.326 RESID 88 (T): N 116.017 116.017 116.655 -0.638 RESID 88 (T): CA 66.081 66.081 66.658 -0.577 RESID 88 (T): H 7.837 7.837 8.226 -0.389 RESID 89 (A): N 123.210 123.210 123.158 0.052 RESID 89 (A): CA 54.197 54.197 54.709 -0.512 RESID 89 (A): H 7.830 7.830 7.831 -0.001 RESID 90 (E): N 116.765 116.765 118.313 -1.548 RESID 90 (E): CA 57.866 57.866 59.181 -1.315 RESID 90 (E): H 7.712 7.712 7.452 0.260 RESID 91 (A): N 120.568 120.568 119.001 1.567 RESID 91 (A): CA 52.512 52.512 53.185 -0.673 RESID 91 (A): H 7.473 7.473 7.875 -0.402 RESID 92 (G): N 106.372 106.372 107.228 -0.856 RESID 92 (G): CA 45.200 45.200 45.281 -0.081 RESID 92 (G): H 7.896 7.896 7.612 0.284 RESID 93 (G): N 106.355 106.355 110.222 -3.867 RESID 93 (G): CA 44.404 44.404 44.431 -0.027 RESID 93 (G): H 7.772 7.772 7.574 0.198 RESID 94 (V): N 118.147 118.147 120.292 -2.145 RESID 94 (V): CA 61.921 61.921 63.011 -1.090 RESID 94 (V): H 7.838 7.838 8.273 -0.435 RESID 95 (T): N 116.905 116.905 120.816 -3.911 RESID 95 (T): CA 61.544 61.544 61.303 0.241 RESID 95 (T): H 8.147 8.147 8.303 -0.156 RESID 96 (G): N 110.815 110.815 109.958 0.857 RESID 96 (G): CA 44.858 44.858 44.852 0.006 RESID 96 (G): H 8.318 8.318 7.946 0.372 RESID 97 (K): N 120.781 120.781 119.640 1.141 RESID 97 (K): CA 55.966 55.966 55.522 0.444 RESID 97 (K): H 8.245 8.245 8.081 0.164 RESID 98 (G): N 109.911 109.911 108.659 1.252 RESID 98 (G): CA 45.016 45.016 45.163 -0.147 RESID 98 (G): H 8.485 8.485 8.552 -0.067 RESID 99 (Q): N 119.745 119.745 120.279 -0.534 RESID 99 (Q): CA 55.478 55.478 55.172 0.306 RESID 99 (Q): H 8.291 8.291 8.379 -0.088 RESID 100 (D): N 120.767 120.767 118.667 2.100 RESID 100 (D): CA 54.258 54.258 54.391 -0.133 RESID 100 (D): H 8.372 8.372 8.424 -0.052 RESID 101 (G): N 108.642 108.642 107.948 0.694 RESID 101 (G): CA 45.087 45.087 44.937 0.150 RESID 101 (G): H 8.273 8.273 8.385 -0.112 RESID 102 (I): N 119.653 119.653 118.503 1.150 RESID 102 (I): CA 61.114 61.114 61.651 -0.537 RESID 102 (I): H 7.990 7.990 8.109 -0.119 RESID 103 (G): N 112.288 112.288 109.172 3.116 RESID 103 (G): CA 44.990 44.990 45.513 -0.523 RESID 103 (G): H 8.517 8.517 8.463 0.054 RESID 104 (S): N 115.552 115.552 118.285 -2.733 RESID 104 (S): CA 58.120 58.120 59.196 -1.076 RESID 104 (S): H 8.163 8.163 8.377 -0.214 RESID 105 (K): N 122.601 122.601 121.068 1.533 RESID 105 (K): CA 56.058 56.058 55.173 0.884 RESID 105 (K): H 8.337 8.337 8.509 -0.172 RESID 106 (A): N 124.219 124.219 120.568 3.651 RESID 106 (A): CA 52.213 52.213 50.729 1.484 RESID 106 (A): H 8.153 8.153 7.749 0.404 RESID 107 (E): N 119.472 119.472 119.772 -0.300 RESID 107 (E): CA 55.794 55.794 56.492 -0.698 RESID 107 (E): H 8.239 8.239 8.302 -0.063 RESID 108 (K): N 123.677 123.677 116.615 7.062 RESID 108 (K): CA 56.383 56.383 57.320 -0.937 RESID 108 (K): H 8.605 8.605 8.709 -0.104 RESID 109 (T): N 115.958 115.958 111.598 4.360 RESID 109 (T): CA 62.041 62.041 61.076 0.965 RESID 109 (T): H 8.021 8.021 7.612 0.409 RESID 110 (L): N 127.056 127.056 127.514 -0.458 RESID 110 (L): CA 54.258 54.258 55.212 -0.953 RESID 110 (L): H 8.920 8.920 8.442 0.478 RESID 111 (G): N 106.863 106.863 108.265 -1.402 RESID 111 (G): CA 45.622 45.622 45.128 0.494 RESID 111 (G): H 8.418 8.418 8.484 -0.066 RESID 112 (D): N 115.365 115.365 118.440 -3.075 RESID 112 (D): CA 53.565 53.565 53.926 -0.361 RESID 112 (D): H 8.680 8.680 7.766 0.914 RESID 113 (F): N 115.749 115.749 117.802 -2.053 RESID 113 (F): CA 56.112 56.112 55.207 0.905 RESID 113 (F): H 7.232 7.232 7.317 -0.085 RESID 114 (A): N 123.603 123.603 124.194 -0.591 RESID 114 (A): CA 50.537 50.537 50.407 0.130 RESID 114 (A): H 8.392 8.392 8.851 -0.459 RESID 115 (A): N 118.473 118.473 122.527 -4.054 RESID 115 (A): CA 50.203 50.203 50.750 -0.547 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.076 -6.229 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.344 0.351 RESID 117 (Y): N 117.299 117.299 120.131 -2.832 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.344 -1.758 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.697 0.593 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.736 3.658 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.899 0.786 RESID 125 (C): N 126.502 126.502 126.576 -0.074 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.609 0.785 RESID 126 (K): CA 55.136 55.136 56.491 -1.355 RESID 126 (K): H 8.638 8.638 8.112 0.526 RESID 127 (G): N 111.594 111.594 107.452 4.142 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.527 2.064 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.434 -0.138 RESID 129 (M): CA 56.505 56.505 56.610 -0.105 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.700 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.753 -3.281 RESID 131 (K): CA 56.014 56.014 56.892 -0.878 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.676 -2.435 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.195 1.735 RESID 133 (E): CA 56.198 56.198 55.119 1.079 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.435 -1.224 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.887 -2.688 RESID 136 (Q): CA 54.504 54.504 56.217 -1.712 RESID 136 (Q): H 7.649 7.649 7.844 -0.195 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.604 0.485 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.579 -3.109 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.545 0.378 RESID 139 (L): N 121.615 121.615 121.756 -0.141 RESID 139 (L): CA 52.424 52.424 53.133 -0.709 RESID 139 (L): H 9.080 9.080 8.895 0.185 RESID 140 (S): N 115.766 115.766 112.598 3.168 RESID 140 (S): CA 54.504 54.504 57.218 -2.714 RESID 140 (S): H 9.278 9.278 8.731 0.547 RESID 141 (K): N 118.714 118.714 124.930 -6.216 RESID 141 (K): CA 54.680 54.680 54.893 -0.213 RESID 141 (K): H 7.840 7.840 8.290 -0.450 RESID 142 (K): N 126.494 126.494 127.227 -0.733 RESID 142 (K): CA 54.522 54.522 57.460 -2.938 RESID 142 (K): H 8.063 8.063 8.532 -0.469 RESID 143 (M): N 119.894 119.894 124.827 -4.933 RESID 143 (M): CA 54.675 54.675 54.927 -0.252 RESID 143 (M): H 8.804 8.804 8.785 0.019 RESID 144 (V): N 122.028 122.028 122.553 -0.525 RESID 144 (V): CA 61.645 61.645 61.014 0.631 RESID 144 (V): H 8.193 8.193 8.588 -0.395 RESID 145 (D): N 131.694 131.694 128.213 3.481 RESID 145 (D): CA 50.326 50.326 51.374 -1.048 RESID 145 (D): H 9.811 9.811 8.668 1.143 RESID 146 (P): HA 4.108 4.108 4.263 -0.155 RESID 146 (P): CA 64.107 64.107 64.554 -0.447 RESID 147 (E): N 115.294 115.294 117.213 -1.919 RESID 147 (E): CA 56.541 56.541 57.191 -0.650 RESID 147 (E): H 8.320 8.320 8.308 0.012 RESID 148 (K): N 117.929 117.929 118.776 -0.847 RESID 148 (K): CA 53.097 53.097 53.435 -0.338 RESID 148 (K): H 7.660 7.660 7.298 0.362 RESID 149 (P): HA 4.233 4.233 4.352 -0.119 RESID 149 (P): CA 64.886 64.886 64.415 0.471 RESID 150 (Q): N 119.531 119.531 116.684 2.847 RESID 150 (Q): CA 56.883 56.883 57.458 -0.575 RESID 150 (Q): H 9.378 9.378 8.347 1.031 RESID 151 (L): N 117.441 117.441 118.626 -1.185 RESID 151 (L): CA 54.333 54.333 55.560 -1.227 RESID 151 (L): H 7.142 7.142 7.426 -0.284 RESID 152 (G): N 103.991 103.991 105.776 -1.785 RESID 152 (G): CA 44.272 44.272 44.852 -0.580 RESID 152 (G): H 7.441 7.441 7.461 -0.020 RESID 153 (M): N 120.094 120.094 120.788 -0.694 RESID 153 (M): CA 55.456 55.456 56.220 -0.764 RESID 153 (M): H 8.224 8.224 8.261 -0.037 RESID 154 (I): N 121.419 121.419 125.502 -4.083 RESID 154 (I): CA 58.867 58.867 59.159 -0.292 RESID 154 (I): H 8.168 8.168 8.923 -0.755 RESID 155 (D): N 118.739 118.739 128.498 -9.759 RESID 155 (D): CA 55.803 55.803 54.526 1.276 RESID 155 (D): H 7.966 7.966 8.615 -0.649 RESID 156 (R): N 123.603 123.603 124.343 -0.740 RESID 156 (R): CA 54.689 54.689 55.067 -0.378 RESID 156 (R): H 7.803 7.803 8.217 -0.414 RESID 157 (W): N 122.394 122.394 125.937 -3.543 RESID 157 (W): CA 56.769 56.769 56.456 0.313 RESID 157 (W): H 8.527 8.527 8.262 0.265 RESID 158 (Y): N 114.400 114.400 114.355 0.045 RESID 158 (Y): CA 56.389 56.389 57.864 -1.476 RESID 158 (Y): H 9.752 9.752 9.100 0.652 RESID 159 (H): N 120.603 120.603 121.410 -0.807 RESID 159 (H): CA 57.330 57.330 55.443 1.887 RESID 159 (H): H 9.511 9.511 8.242 1.269 RESID 160 (P): HA 4.096 4.096 4.179 -0.083 RESID 160 (P): CA 67.118 67.118 65.693 1.425 RESID 161 (G): N 102.275 102.275 107.723 -5.448 RESID 161 (G): CA 46.543 46.543 47.152 -0.609 RESID 161 (G): H 9.233 9.233 8.629 0.604 RESID 162 (C): N 122.207 122.207 121.627 0.580 RESID 162 (C): CA 62.166 62.166 62.290 -0.124 RESID 162 (C): H 7.172 7.172 8.195 -1.023 RESID 163 (F): N 123.835 123.835 120.991 2.844 RESID 163 (F): CA 60.820 60.820 61.716 -0.896 RESID 163 (F): H 8.659 8.659 8.620 0.039 RESID 164 (V): N 115.858 115.858 119.546 -3.688 RESID 164 (V): CA 66.673 66.673 66.571 0.102 RESID 164 (V): H 8.235 8.235 8.335 -0.100 RESID 165 (K): N 118.473 118.473 119.705 -1.232 RESID 165 (K): CA 58.727 58.727 59.296 -0.569 RESID 165 (K): H 7.511 7.511 7.944 -0.433 RESID 166 (N): N 115.649 115.649 115.686 -0.037 RESID 166 (N): CA 52.635 52.635 52.655 -0.020 RESID 166 (N): H 7.171 7.171 7.390 -0.219 RESID 167 (R): N 119.145 119.145 120.046 -0.901 RESID 167 (R): CA 60.481 60.481 60.063 0.418 RESID 167 (R): H 7.119 7.119 7.473 -0.354 RESID 168 (E): N 118.509 118.509 119.485 -0.976 RESID 168 (E): CA 59.103 59.103 59.474 -0.371 RESID 168 (E): H 8.424 8.424 8.527 -0.103 RESID 169 (E): N 122.739 122.739 120.588 2.151 RESID 169 (E): CA 58.892 58.892 58.585 0.307 RESID 169 (E): H 8.395 8.395 8.460 -0.065 RESID 170 (L): N 115.955 115.955 117.210 -1.255 RESID 170 (L): CA 54.925 54.925 54.916 0.009 RESID 170 (L): H 7.761 7.761 7.870 -0.109 RESID 171 (G): N 106.618 106.618 106.687 -0.069 RESID 171 (G): CA 45.188 45.188 45.705 -0.517 RESID 171 (G): H 7.734 7.734 7.750 -0.015 RESID 172 (F): N 123.738 123.738 121.195 2.543 RESID 172 (F): CA 57.734 57.734 56.005 1.729 RESID 172 (F): H 8.125 8.125 8.063 0.062 RESID 173 (R): N 126.794 126.794 125.268 1.526 RESID 173 (R): CA 55.154 55.154 56.023 -0.869 RESID 173 (R): H 5.925 5.925 7.625 -1.700 RESID 174 (P): HA 4.175 4.175 4.512 -0.337 RESID 174 (P): CA 65.163 65.163 65.264 -0.101 RESID 175 (E): N 112.619 112.619 117.340 -4.721 RESID 175 (E): CA 56.944 56.944 56.796 0.148 RESID 175 (E): H 8.966 8.966 8.510 0.456 RESID 176 (Y): N 122.386 122.386 119.481 2.905 RESID 176 (Y): CA 52.993 52.993 58.849 -5.856 RESID 176 (Y): H 7.514 7.514 7.108 0.406 RESID 177 (S): N 112.252 112.252 116.614 -4.362 RESID 177 (S): CA 55.415 55.415 56.070 -0.655 RESID 177 (S): H 8.126 8.126 9.662 -1.536 RESID 178 (A): N 121.897 121.897 124.356 -2.459 RESID 178 (A): CA 53.959 53.959 55.365 -1.407 RESID 178 (A): H 8.449 8.449 8.549 -0.100 RESID 179 (S): N 106.363 106.363 111.396 -5.033 RESID 179 (S): CA 58.892 58.892 59.807 -0.916 RESID 179 (S): H 7.450 7.450 8.245 -0.795 RESID 180 (Q): N 118.340 118.340 119.475 -1.135 RESID 180 (Q): CA 55.953 55.953 55.732 0.221 RESID 180 (Q): H 7.598 7.598 7.291 0.307 RESID 181 (L): N 119.508 119.508 121.512 -2.004 RESID 181 (L): CA 55.136 55.136 55.296 -0.160 RESID 181 (L): H 7.652 7.652 7.516 0.136 RESID 182 (K): N 128.519 128.519 124.122 4.397 RESID 182 (K): CA 58.640 58.640 57.713 0.927 RESID 182 (K): H 9.088 9.088 8.731 0.357 RESID 183 (G): N 113.965 113.965 114.933 -0.968 RESID 183 (G): CA 44.902 44.902 45.408 -0.506 RESID 183 (G): H 8.929 8.929 8.698 0.231 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 62.036 -0.422 RESID 184 (F): H 8.162 8.162 8.187 -0.025 RESID 185 (S): N 107.653 107.653 114.525 -6.872 RESID 185 (S): CA 60.578 60.578 61.430 -0.852 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.971 -1.133 RESID 186 (L): CA 54.698 54.698 54.449 0.249 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.074 -1.275 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.038 -1.786 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.401 0.352 RESID 189 (T): N 118.939 118.939 117.791 1.148 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.250 -1.765 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.276 -0.695 RESID 191 (D): CA 57.005 57.005 57.296 -0.291 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.776 0.820 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.682 -3.882 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.843 -0.834 RESID 195 (L): CA 57.254 57.254 57.836 -0.582 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.271 -0.352 RESID 196 (K): CA 59.454 59.454 59.615 -0.161 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.827 -0.505 RESID 198 (Q): N 115.826 115.826 117.166 -1.340 RESID 198 (Q): CA 57.281 57.281 57.240 0.041 RESID 198 (Q): H 7.315 7.315 7.687 -0.372 RESID 199 (L): N 117.828 117.828 122.492 -4.664 RESID 199 (L): CA 51.380 51.380 52.096 -0.716 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 63.661 -0.134 RESID 201 (G): N 108.409 108.409 109.253 -0.844 RESID 201 (G): CA 44.297 44.297 45.028 -0.731 RESID 201 (G): H 8.370 8.370 8.408 -0.038 RESID 202 (V): N 120.044 120.044 120.988 -0.944 RESID 202 (V): CA 61.298 61.298 61.409 -0.111 RESID 202 (V): H 8.050 8.050 7.984 0.066 RESID 203 (K): N 124.891 124.891 121.963 2.928 RESID 203 (K): CA 55.636 55.636 55.936 -0.300 RESID 203 (K): H 8.350 8.350 8.455 -0.105 RESID 204 (S): N 117.895 117.895 118.017 -0.122 RESID 204 (S): CA 57.849 57.849 59.219 -1.370 RESID 204 (S): H 8.375 8.375 8.689 -0.314 RESID 205 (E): N 123.136 123.136 124.100 -0.964 RESID 205 (E): CA 56.237 56.237 55.970 0.267 RESID 205 (E): H 8.516 8.516 8.494 0.022 RESID 206 (G): N 109.546 109.546 110.925 -1.379 RESID 206 (G): CA 44.867 44.867 45.075 -0.208 RESID 206 (G): H 8.378 8.378 8.703 -0.325 RESID 207 (K): N 120.795 120.795 120.884 -0.089 RESID 207 (K): CA 55.675 55.675 55.365 0.310 RESID 207 (K): H 8.120 8.120 7.708 0.412 RESID 208 (R): N 122.719 122.719 122.193 0.526 RESID 208 (R): CA 55.610 55.610 57.057 -1.447 RESID 208 (R): H 8.403 8.403 8.547 -0.144 RESID 209 (K): N 122.771 122.771 123.260 -0.489 RESID 209 (K): CA 56.294 56.294 58.296 -2.002 RESID 209 (K): H 8.344 8.344 8.541 -0.197 RESID 210 (G): N 110.488 110.488 107.032 3.456 RESID 210 (G): CA 45.060 45.060 44.575 0.485 RESID 210 (G): H 8.587 8.587 8.275 0.312 RESID 211 (D): N 120.011 120.011 123.244 -3.233 RESID 211 (D): CA 53.933 53.933 53.606 0.327 RESID 211 (D): H 8.192 8.192 8.025 0.167 RESID 212 (E): N 120.328 120.328 118.555 1.773 RESID 212 (E): CA 56.435 56.435 57.057 -0.622 RESID 212 (E): H 8.386 8.386 8.486 -0.100 RESID 213 (V): N 119.504 119.504 120.109 -0.605 RESID 213 (V): CA 61.539 61.539 61.318 0.221 RESID 213 (V): H 8.070 8.070 8.073 -0.003 N HA C CA CB H RESID 4 (S): -1.793 ----- ----- 0.193 ----- 0.191 RESID 5 (S): 2.816 ----- ----- -0.110 ----- 0.006 RESID 6 (D): -1.328 ----- ----- -1.421 ----- -0.329 RESID 7 (K): 0.429 ----- ----- -0.899 ----- 0.595 RESID 8 (L): 2.076 ----- ----- 0.996 ----- 0.173 RESID 9 (Y): -6.107 ----- ----- -2.473 ----- -0.741 RESID 10 (R): 0.277 ----- ----- -0.670 ----- -0.523 RESID 11 (V): -1.855 ----- ----- -1.544 ----- 0.109 RESID 12 (E): -4.947 ----- ----- -0.515 ----- 0.030 RESID 13 (Y): -1.898 ----- ----- -0.627 ----- -0.556 RESID 14 (A): -1.778 ----- ----- 0.873 ----- 0.646 RESID 15 (K): -1.792 ----- ----- -0.479 ----- -1.948 RESID 16 (S): 3.794 ----- ----- 0.038 ----- 0.314 RESID 17 (G): 2.298 ----- ----- 0.113 ----- 0.428 RESID 18 (R): -4.665 ----- ----- -0.100 ----- 0.904 RESID 19 (A): 0.957 ----- ----- -0.516 ----- 0.708 RESID 20 (S): -1.281 ----- ----- 0.081 ----- 0.291 RESID 21 (C): 0.062 ----- ----- -1.769 ----- -0.676 RESID 22 (K): -1.029 ----- ----- -1.712 ----- 0.412 RESID 23 (K): 2.068 ----- ----- -0.996 ----- 1.071 RESID 24 (C): 0.080 ----- ----- 0.928 ----- 0.012 RESID 25 (S): 2.109 ----- ----- 0.808 ----- -0.185 RESID 26 (E): -1.882 ----- ----- -1.635 ----- 0.693 RESID 27 (S): 0.526 ----- ----- 0.054 ----- 0.059 RESID 28 (I): 3.047 ----- ----- -0.489 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.395 ----- ----- RESID 30 (K): 1.657 ----- ----- -0.184 ----- 0.425 RESID 31 (D): 0.000 ----- ----- 1.103 ----- 0.217 RESID 32 (S): 1.063 ----- ----- 0.073 ----- 0.137 RESID 33 (L): -2.446 ----- ----- 0.373 ----- 0.098 RESID 34 (R): 0.133 ----- ----- -0.583 ----- 0.492 RESID 35 (M): -0.724 ----- ----- -1.365 ----- -0.120 RESID 36 (A): 1.439 ----- ----- -0.710 ----- 0.656 RESID 37 (I): -6.025 ----- ----- 0.013 ----- -0.174 RESID 38 (M): -4.095 ----- ----- -3.611 ----- -0.172 RESID 39 (V): 3.869 ----- ----- 0.041 ----- 0.374 RESID 40 (Q): -0.563 ----- ----- -0.584 ----- -0.281 RESID 42 (P): ----- ----- ----- -1.898 ----- ----- RESID 43 (M): -0.319 ----- ----- -0.339 ----- 0.344 RESID 44 (F): 1.635 ----- ----- -1.100 ----- 0.005 RESID 45 (D): -3.937 ----- ----- -2.147 ----- -0.277 RESID 46 (G): 0.777 ----- ----- -0.428 ----- -0.457 RESID 47 (K): -4.771 ----- ----- -1.008 ----- -0.332 RESID 48 (V): -8.212 ----- ----- -2.390 ----- 0.111 RESID 49 (P): ----- ----- ----- 0.187 ----- ----- RESID 50 (H): 1.222 ----- ----- -1.155 ----- 1.070 RESID 51 (W): -2.933 ----- ----- 0.333 ----- 0.596 RESID 52 (Y): -1.474 ----- ----- -1.314 ----- 0.129 RESID 53 (H): -1.939 ----- ----- 1.442 ----- 0.421 RESID 54 (F): -1.282 ----- ----- 0.978 ----- 0.209 RESID 55 (S): -5.858 ----- ----- -0.451 ----- 0.533 RESID 56 (C): -1.850 ----- ----- 0.499 ----- -1.295 RESID 57 (F): -3.990 ----- ----- -0.863 ----- -0.191 RESID 58 (W): -0.117 ----- ----- -1.674 ----- -1.118 RESID 59 (K): -2.203 ----- ----- -1.563 ----- -0.100 RESID 60 (V): -3.317 ----- ----- -0.836 ----- -0.309 RESID 61 (G): -0.871 ----- ----- 0.744 ----- 0.041 RESID 62 (H): -2.050 ----- ----- -1.057 ----- 0.257 RESID 63 (S): -1.167 ----- ----- -0.477 ----- -0.233 RESID 64 (I): 3.055 ----- ----- -0.562 ----- 0.062 RESID 65 (R): -0.577 ----- ----- 0.204 ----- 0.494 RESID 66 (H): -1.206 ----- ----- -0.735 ----- 0.914 RESID 67 (P): ----- ----- ----- -0.086 ----- ----- RESID 68 (D): -5.659 ----- ----- -1.488 ----- 0.181 RESID 69 (V): 1.123 ----- ----- -1.637 ----- 0.028 RESID 70 (E): -4.140 ----- ----- -0.406 ----- -0.092 RESID 71 (V): -1.855 ----- ----- -0.799 ----- -0.092 RESID 72 (D): 2.789 ----- ----- 0.511 ----- 0.072 RESID 73 (G): -0.552 ----- ----- -1.216 ----- -0.081 RESID 74 (F): -0.610 ----- ----- 0.487 ----- -0.052 RESID 75 (S): -3.537 ----- ----- -0.483 ----- -0.154 RESID 76 (E): -1.131 ----- ----- -0.310 ----- -0.125 RESID 77 (L): -1.681 ----- ----- -0.924 ----- -0.223 RESID 78 (R): -0.736 ----- ----- 0.364 ----- 0.191 RESID 79 (W): -0.162 ----- ----- 0.768 ----- 0.050 RESID 80 (D): -0.342 ----- ----- -0.700 ----- 0.296 RESID 81 (D): -0.959 ----- ----- -0.317 ----- -0.485 RESID 82 (Q): 2.150 ----- ----- 0.452 ----- 0.372 RESID 83 (Q): -3.899 ----- ----- -0.546 ----- -0.087 RESID 84 (K): -1.371 ----- ----- -0.716 ----- -0.541 RESID 85 (V): 2.064 ----- ----- -0.596 ----- 0.290 RESID 86 (K): -2.258 ----- ----- 0.069 ----- 0.253 RESID 87 (K): -1.466 ----- ----- -1.285 ----- 0.326 RESID 88 (T): -0.638 ----- ----- -0.577 ----- -0.389 RESID 89 (A): 0.052 ----- ----- -0.512 ----- -0.001 RESID 90 (E): -1.548 ----- ----- -1.315 ----- 0.260 RESID 91 (A): 1.567 ----- ----- -0.673 ----- -0.402 RESID 92 (G): -0.856 ----- ----- -0.081 ----- 0.284 RESID 93 (G): -3.867 ----- ----- -0.027 ----- 0.198 RESID 94 (V): -2.145 ----- ----- -1.090 ----- -0.435 RESID 95 (T): -3.911 ----- ----- 0.241 ----- -0.156 RESID 96 (G): 0.857 ----- ----- 0.006 ----- 0.372 RESID 97 (K): 1.141 ----- ----- 0.444 ----- 0.164 RESID 98 (G): 1.252 ----- ----- -0.147 ----- -0.067 RESID 99 (Q): -0.534 ----- ----- 0.306 ----- -0.088 RESID 100 (D): 2.100 ----- ----- -0.133 ----- -0.052 RESID 101 (G): 0.694 ----- ----- 0.150 ----- -0.112 RESID 102 (I): 1.150 ----- ----- -0.537 ----- -0.119 RESID 103 (G): 3.116 ----- ----- -0.523 ----- 0.054 RESID 104 (S): -2.733 ----- ----- -1.076 ----- -0.214 RESID 105 (K): 1.533 ----- ----- 0.884 ----- -0.172 RESID 106 (A): 3.651 ----- ----- 1.484 ----- 0.404 RESID 107 (E): -0.300 ----- ----- -0.698 ----- -0.063 RESID 108 (K): 7.062 ----- ----- -0.937 ----- -0.104 RESID 109 (T): 4.360 ----- ----- 0.965 ----- 0.409 RESID 110 (L): -0.458 ----- ----- -0.953 ----- 0.478 RESID 111 (G): -1.402 ----- ----- 0.494 ----- -0.066 RESID 112 (D): -3.075 ----- ----- -0.361 ----- 0.914 RESID 113 (F): -2.053 ----- ----- 0.905 ----- -0.085 RESID 114 (A): -0.591 ----- ----- 0.130 ----- -0.459 RESID 115 (A): -4.054 ----- ----- -0.547 ----- 0.075 RESID 116 (E): -6.229 ----- ----- -0.596 ----- 0.351 RESID 117 (Y): -2.832 ----- ----- -0.350 ----- -0.505 RESID 118 (A): -1.758 ----- ----- 0.582 ----- 0.593 RESID 119 (K): -2.284 ----- ----- -0.505 ----- -1.989 RESID 120 (S): 3.883 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.600 ----- ----- 0.150 ----- 1.112 RESID 123 (S): 3.778 ----- ----- -0.293 ----- 1.756 RESID 124 (T): 3.658 ----- ----- -0.156 ----- 0.786 RESID 125 (C): -0.074 ----- ----- -1.394 ----- -0.230 RESID 126 (K): 0.785 ----- ----- -1.355 ----- 0.526 RESID 127 (G): 4.142 ----- ----- -0.484 ----- 1.492 RESID 128 (C): 2.064 ----- ----- 0.772 ----- 0.412 RESID 129 (M): -0.138 ----- ----- -0.105 ----- -0.077 RESID 130 (E): -0.923 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.281 ----- ----- -0.878 ----- 0.011 RESID 132 (I): -2.435 ----- ----- -0.528 ----- 0.149 RESID 133 (E): 1.735 ----- ----- 1.079 ----- 0.159 RESID 134 (K): -1.224 ----- ----- -0.132 ----- -0.324 RESID 135 (G): -1.339 ----- ----- -0.014 ----- 0.012 RESID 136 (Q): -2.688 ----- ----- -1.712 ----- -0.195 RESID 137 (V): -0.446 ----- ----- 0.485 ----- 0.126 RESID 138 (R): -3.109 ----- ----- -0.987 ----- 0.378 RESID 139 (L): -0.141 ----- ----- -0.709 ----- 0.185 RESID 140 (S): 3.168 ----- ----- -2.714 ----- 0.547 RESID 141 (K): -6.216 ----- ----- -0.213 ----- -0.450 RESID 142 (K): -0.733 ----- ----- -2.938 ----- -0.469 RESID 143 (M): -4.933 ----- ----- -0.252 ----- 0.019 RESID 144 (V): -0.525 ----- ----- 0.631 ----- -0.395 RESID 145 (D): 3.481 ----- ----- -1.048 ----- 1.143 RESID 146 (P): ----- -0.155 ----- -0.447 ----- ----- RESID 147 (E): -1.919 ----- ----- -0.650 ----- 0.012 RESID 148 (K): -0.847 ----- ----- -0.338 ----- 0.362 RESID 149 (P): ----- -0.119 ----- 0.471 ----- ----- RESID 150 (Q): 2.847 ----- ----- -0.575 ----- 1.031 RESID 151 (L): -1.185 ----- ----- -1.227 ----- -0.284 RESID 152 (G): -1.785 ----- ----- -0.580 ----- -0.020 RESID 153 (M): -0.694 ----- ----- -0.764 ----- -0.037 RESID 154 (I): -4.083 ----- ----- -0.292 ----- -0.755 RESID 155 (D): -9.759 ----- ----- 1.276 ----- -0.649 RESID 156 (R): -0.740 ----- ----- -0.378 ----- -0.414 RESID 157 (W): -3.543 ----- ----- 0.313 ----- 0.265 RESID 158 (Y): 0.045 ----- ----- -1.476 ----- 0.652 RESID 159 (H): -0.807 ----- ----- 1.887 ----- 1.269 RESID 160 (P): ----- -0.083 ----- 1.425 ----- ----- RESID 161 (G): -5.448 ----- ----- -0.609 ----- 0.604 RESID 162 (C): 0.580 ----- ----- -0.124 ----- -1.023 RESID 163 (F): 2.844 ----- ----- -0.896 ----- 0.039 RESID 164 (V): -3.688 ----- ----- 0.102 ----- -0.100 RESID 165 (K): -1.232 ----- ----- -0.569 ----- -0.433 RESID 166 (N): -0.037 ----- ----- -0.020 ----- -0.219 RESID 167 (R): -0.901 ----- ----- 0.418 ----- -0.354 RESID 168 (E): -0.976 ----- ----- -0.371 ----- -0.103 RESID 169 (E): 2.151 ----- ----- 0.307 ----- -0.065 RESID 170 (L): -1.255 ----- ----- 0.009 ----- -0.109 RESID 171 (G): -0.069 ----- ----- -0.517 ----- -0.015 RESID 172 (F): 2.543 ----- ----- 1.729 ----- 0.062 RESID 173 (R): 1.526 ----- ----- -0.869 ----- -1.700 RESID 174 (P): ----- -0.337 ----- -0.101 ----- ----- RESID 175 (E): -4.721 ----- ----- 0.148 ----- 0.456 RESID 176 (Y): 2.905 ----- ----- -5.856 ----- 0.406 RESID 177 (S): -4.362 ----- ----- -0.655 ----- -1.536 RESID 178 (A): -2.459 ----- ----- -1.407 ----- -0.100 RESID 179 (S): -5.033 ----- ----- -0.916 ----- -0.795 RESID 180 (Q): -1.135 ----- ----- 0.221 ----- 0.307 RESID 181 (L): -2.004 ----- ----- -0.160 ----- 0.136 RESID 182 (K): 4.397 ----- ----- 0.927 ----- 0.357 RESID 183 (G): -0.968 ----- ----- -0.506 ----- 0.231 RESID 184 (F): -0.475 ----- ----- -0.422 ----- -0.025 RESID 185 (S): -6.872 ----- ----- -0.852 ----- -0.446 RESID 186 (L): -1.133 ----- ----- 0.249 ----- 0.014 RESID 187 (L): -1.275 ----- ----- 0.374 ----- -0.150 RESID 188 (A): -1.786 ----- ----- -0.395 ----- 0.352 RESID 189 (T): 1.148 ----- ----- -0.271 ----- 0.315 RESID 190 (E): -1.765 ----- ----- -0.349 ----- 0.853 RESID 191 (D): -0.695 ----- ----- -0.291 ----- -0.635 RESID 192 (K): 0.820 ----- ----- 0.375 ----- 0.343 RESID 193 (E): -3.882 ----- ----- -0.862 ----- 0.076 RESID 194 (A): -0.706 ----- ----- -0.315 ----- -0.071 RESID 195 (L): -0.834 ----- ----- -0.582 ----- 0.361 RESID 196 (K): -0.352 ----- ----- -0.161 ----- 0.259 RESID 197 (K): -3.689 ----- ----- -0.924 ----- -0.505 RESID 198 (Q): -1.340 ----- ----- 0.041 ----- -0.372 RESID 199 (L): -4.664 ----- ----- -0.716 ----- -0.258 RESID 200 (P): ----- ----- ----- -0.134 ----- ----- RESID 201 (G): -0.844 ----- ----- -0.731 ----- -0.038 RESID 202 (V): -0.944 ----- ----- -0.111 ----- 0.066 RESID 203 (K): 2.928 ----- ----- -0.300 ----- -0.105 RESID 204 (S): -0.122 ----- ----- -1.370 ----- -0.314 RESID 205 (E): -0.964 ----- ----- 0.267 ----- 0.022 RESID 206 (G): -1.379 ----- ----- -0.208 ----- -0.325 RESID 207 (K): -0.089 ----- ----- 0.310 ----- 0.412 RESID 208 (R): 0.526 ----- ----- -1.447 ----- -0.144 RESID 209 (K): -0.489 ----- ----- -2.002 ----- -0.197 RESID 210 (G): 3.456 ----- ----- 0.485 ----- 0.312 RESID 211 (D): -3.233 ----- ----- 0.327 ----- 0.167 RESID 212 (E): 1.773 ----- ----- -0.622 ----- -0.100 RESID 213 (V): -0.605 ----- ----- 0.221 ----- -0.003 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 199 Average Difference: 0.830 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 4 Average Difference: 0.173 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 209 Average Difference: 0.393 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 199 Average Difference: -0.039 +/- 0.519 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.683 -0.634 RESID 4 (S): N 117.200 117.200 117.104 0.096 RESID 4 (S): CA 58.033 58.033 57.723 0.310 RESID 4 (S): H 8.517 8.517 8.126 0.391 RESID 5 (S): N 117.200 117.200 118.910 -1.710 RESID 5 (S): CA 57.862 57.862 58.114 -0.252 RESID 5 (S): H 8.360 8.360 8.610 -0.250 RESID 6 (D): N 122.367 122.367 126.349 -3.982 RESID 6 (D): CA 53.834 53.834 54.535 -0.701 RESID 6 (D): H 8.319 8.319 8.802 -0.483 RESID 7 (K): N 120.499 120.499 120.016 0.483 RESID 7 (K): CA 55.812 55.812 56.529 -0.717 RESID 7 (K): H 8.147 8.147 7.629 0.518 RESID 8 (L): N 123.053 123.053 121.808 1.245 RESID 8 (L): CA 55.461 55.461 55.648 -0.187 RESID 8 (L): H 8.763 8.763 8.668 0.095 RESID 9 (Y): N 110.539 110.539 115.877 -5.338 RESID 9 (Y): CA 53.925 53.925 56.206 -2.280 RESID 9 (Y): H 6.704 6.704 7.427 -0.723 RESID 10 (R): N 120.781 120.781 120.511 0.270 RESID 10 (R): CA 54.084 54.084 54.755 -0.671 RESID 10 (R): H 8.290 8.290 8.838 -0.548 RESID 11 (V): N 122.794 122.794 124.666 -1.872 RESID 11 (V): CA 58.094 58.094 59.651 -1.557 RESID 11 (V): H 8.878 8.878 8.782 0.096 RESID 12 (E): N 119.267 119.267 124.224 -4.957 RESID 12 (E): CA 54.241 54.241 54.766 -0.525 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.286 -1.903 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.364 -0.566 RESID 14 (A): N 125.582 125.582 127.351 -1.769 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.594 -1.800 RESID 15 (K): CA 58.186 58.186 58.677 -0.491 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.011 3.783 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.697 2.281 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.281 -0.101 RESID 18 (R): H 8.473 8.473 7.581 0.892 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.213 -0.509 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.970 -1.278 RESID 20 (S): CA 56.681 56.681 56.607 0.074 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.223 0.050 RESID 21 (C): CA 57.694 57.694 59.456 -1.762 RESID 21 (C): H 8.043 8.043 8.715 -0.672 RESID 22 (K): N 128.187 128.187 129.213 -1.026 RESID 22 (K): CA 55.880 55.880 57.592 -1.712 RESID 22 (K): H 8.556 8.556 8.150 0.406 RESID 23 (K): N 121.212 121.212 119.120 2.092 RESID 23 (K): CA 57.076 57.076 58.049 -0.973 RESID 23 (K): H 8.954 8.954 7.865 1.089 RESID 24 (C): N 116.990 116.990 116.881 0.109 RESID 24 (C): CA 58.788 58.788 57.849 0.939 RESID 24 (C): H 8.159 8.159 8.132 0.027 RESID 25 (S): N 116.069 116.069 113.922 2.147 RESID 25 (S): CA 61.034 61.034 60.212 0.823 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.476 -1.876 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.552 0.697 RESID 27 (S): N 116.320 116.320 115.782 0.538 RESID 27 (S): CA 58.834 58.834 58.790 0.044 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.554 3.041 RESID 28 (I): CA 58.173 58.173 58.670 -0.497 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.177 0.402 RESID 30 (K): N 125.063 125.063 123.411 1.652 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.685 1.061 RESID 32 (S): CA 58.427 58.427 58.360 0.067 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.543 -2.446 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.476 0.112 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.359 -0.752 RESID 35 (M): CA 53.003 53.003 54.407 -1.404 RESID 35 (M): H 8.521 8.521 8.662 -0.141 RESID 36 (A): N 123.494 123.494 122.124 1.370 RESID 36 (A): CA 49.299 49.299 50.064 -0.765 RESID 36 (A): H 9.440 9.440 8.835 0.605 RESID 37 (I): N 116.136 116.136 122.202 -6.066 RESID 37 (I): CA 59.805 59.805 59.626 0.179 RESID 37 (I): H 7.849 7.849 8.055 -0.206 RESID 38 (M): N 125.094 125.094 129.107 -4.013 RESID 38 (M): CA 52.292 52.292 56.963 -4.671 RESID 38 (M): H 8.242 8.242 8.519 -0.277 RESID 39 (V): N 121.400 121.400 118.755 2.645 RESID 39 (V): CA 59.383 59.383 60.644 -1.261 RESID 39 (V): H 8.523 8.523 7.883 0.640 RESID 40 (Q): N 123.935 123.935 126.022 -2.087 RESID 40 (Q): CA 55.578 55.578 55.352 0.225 RESID 40 (Q): H 8.402 8.402 8.744 -0.342 RESID 42 (P): CA 62.881 62.881 64.151 -1.270 RESID 43 (M): N 116.094 116.094 117.190 -1.096 RESID 43 (M): CA 55.596 55.596 55.721 -0.125 RESID 43 (M): H 8.014 8.014 8.034 -0.020 RESID 44 (F): N 115.285 115.285 113.694 1.591 RESID 44 (F): CA 54.826 54.826 55.600 -0.774 RESID 44 (F): H 7.038 7.038 7.039 -0.001 RESID 45 (D): N 118.794 118.794 122.646 -3.852 RESID 45 (D): CA 53.162 53.162 55.189 -2.027 RESID 45 (D): H 8.373 8.373 8.651 -0.278 RESID 46 (G): N 110.990 110.990 109.807 1.183 RESID 46 (G): CA 44.234 44.234 44.994 -0.760 RESID 46 (G): H 7.382 7.382 8.169 -0.787 RESID 47 (K): N 116.894 116.894 122.177 -5.283 RESID 47 (K): CA 54.030 54.030 55.501 -1.471 RESID 47 (K): H 8.049 8.049 8.277 -0.228 RESID 48 (V): N 116.436 116.436 125.117 -8.681 RESID 48 (V): CA 56.703 56.703 59.108 -2.405 RESID 48 (V): H 8.920 8.920 8.714 0.206 RESID 49 (P): CA 61.596 61.596 61.407 0.189 RESID 50 (H): N 124.294 124.294 123.064 1.230 RESID 50 (H): CA 53.907 53.907 55.097 -1.190 RESID 50 (H): H 8.678 8.678 7.625 1.053 RESID 51 (W): N 121.479 121.479 124.460 -2.981 RESID 51 (W): CA 57.129 57.129 56.826 0.303 RESID 51 (W): H 8.756 8.756 8.185 0.571 RESID 52 (Y): N 114.163 114.163 115.667 -1.504 RESID 52 (Y): CA 56.066 56.066 57.389 -1.323 RESID 52 (Y): H 9.313 9.313 9.207 0.106 RESID 53 (H): N 118.763 118.763 120.697 -1.934 RESID 53 (H): CA 59.604 59.604 58.147 1.457 RESID 53 (H): H 8.838 8.838 8.416 0.422 RESID 54 (F): N 123.038 123.038 124.320 -1.282 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.962 -5.984 RESID 55 (S): CA 61.219 61.219 61.681 -0.461 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.565 -1.826 RESID 56 (C): CA 62.790 62.790 62.252 0.538 RESID 56 (C): H 7.016 7.016 8.296 -1.280 RESID 57 (F): N 117.761 117.761 121.664 -3.903 RESID 57 (F): CA 60.929 60.929 61.638 -0.709 RESID 57 (F): H 8.017 8.017 8.129 -0.112 RESID 58 (W): N 114.702 114.702 114.017 0.685 RESID 58 (W): CA 56.453 56.453 57.962 -1.509 RESID 58 (W): H 6.496 6.496 7.488 -0.992 RESID 59 (K): N 117.393 117.393 118.786 -1.393 RESID 59 (K): CA 56.514 56.514 57.667 -1.153 RESID 59 (K): H 7.539 7.539 7.646 -0.107 RESID 60 (V): N 114.682 114.682 112.863 1.819 RESID 60 (V): CA 62.105 62.105 62.746 -0.641 RESID 60 (V): H 7.072 7.072 7.257 -0.185 RESID 61 (G): N 105.827 105.827 106.943 -1.116 RESID 61 (G): CA 45.394 45.394 44.731 0.663 RESID 61 (G): H 7.428 7.428 7.453 -0.025 RESID 62 (H): N 119.294 119.294 119.144 0.150 RESID 62 (H): CA 55.540 55.540 55.448 0.092 RESID 62 (H): H 7.560 7.560 7.306 0.254 RESID 63 (S): N 116.800 116.800 117.410 -0.610 RESID 63 (S): CA 57.052 57.052 57.219 -0.167 RESID 63 (S): H 8.374 8.374 8.509 -0.135 RESID 64 (I): N 125.724 125.724 123.633 2.091 RESID 64 (I): CA 60.192 60.192 60.714 -0.522 RESID 64 (I): H 8.765 8.765 8.788 -0.023 RESID 65 (R): N 126.352 126.352 126.017 0.335 RESID 65 (R): CA 56.787 56.787 56.560 0.227 RESID 65 (R): H 8.989 8.989 8.791 0.198 RESID 66 (H): N 115.852 115.852 117.253 -1.401 RESID 66 (H): CA 51.801 51.801 52.675 -0.874 RESID 66 (H): H 8.828 8.828 7.844 0.984 RESID 67 (P): CA 65.218 65.218 65.318 -0.100 RESID 68 (D): N 110.757 110.757 116.365 -5.608 RESID 68 (D): CA 54.924 54.924 56.334 -1.410 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.426 1.196 RESID 69 (V): CA 62.228 62.228 63.276 -1.048 RESID 69 (V): H 7.165 7.165 7.208 -0.043 RESID 70 (E): N 115.759 115.759 118.417 -2.658 RESID 70 (E): CA 57.436 57.436 57.497 -0.061 RESID 70 (E): H 7.841 7.841 7.821 0.020 RESID 71 (V): N 117.015 117.015 118.905 -1.890 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.905 -0.098 RESID 72 (D): N 131.432 131.432 128.664 2.768 RESID 72 (D): CA 55.707 55.707 55.214 0.493 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.517 -0.571 RESID 73 (G): CA 44.920 44.920 46.130 -1.210 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.161 -0.628 RESID 74 (F): CA 62.193 62.193 61.711 0.482 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.681 -3.527 RESID 75 (S): CA 60.174 60.174 60.658 -0.485 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.293 -0.306 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.932 -1.697 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.745 -0.739 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.437 0.181 RESID 79 (W): N 124.564 124.564 124.720 -0.156 RESID 79 (W): CA 61.693 61.693 60.930 0.763 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.832 -0.347 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.716 0.292 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.140 2.136 RESID 82 (Q): CA 59.376 59.376 58.934 0.443 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.638 -3.895 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.690 -0.092 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.310 -2.089 RESID 86 (K): CA 60.312 60.312 60.150 0.162 RESID 86 (K): H 8.280 8.280 8.010 0.270 RESID 87 (K): N 117.522 117.522 118.985 -1.463 RESID 87 (K): CA 58.507 58.507 59.573 -1.066 RESID 87 (K): H 8.643 8.643 8.286 0.357 RESID 88 (T): N 116.017 116.017 115.819 0.198 RESID 88 (T): CA 66.081 66.081 65.828 0.253 RESID 88 (T): H 7.837 7.837 8.100 -0.263 RESID 89 (A): N 123.210 123.210 121.597 1.613 RESID 89 (A): CA 54.197 54.197 54.238 -0.041 RESID 89 (A): H 7.830 7.830 7.614 0.216 RESID 90 (E): N 116.765 116.765 118.316 -1.551 RESID 90 (E): CA 57.866 57.866 58.496 -0.630 RESID 90 (E): H 7.712 7.712 7.463 0.249 RESID 91 (A): N 120.568 120.568 121.284 -0.716 RESID 91 (A): CA 52.512 52.512 52.921 -0.409 RESID 91 (A): H 7.473 7.473 7.713 -0.240 RESID 92 (G): N 106.372 106.372 106.008 0.364 RESID 92 (G): CA 45.200 45.200 44.629 0.571 RESID 92 (G): H 7.896 7.896 8.635 -0.739 RESID 93 (G): N 106.355 106.355 106.640 -0.285 RESID 93 (G): CA 44.404 44.404 45.580 -1.176 RESID 93 (G): H 7.772 7.772 7.876 -0.104 RESID 94 (V): N 118.147 118.147 123.236 -5.089 RESID 94 (V): CA 61.921 61.921 63.657 -1.736 RESID 94 (V): H 7.838 7.838 8.056 -0.218 RESID 95 (T): N 116.905 116.905 120.342 -3.437 RESID 95 (T): CA 61.544 61.544 61.748 -0.204 RESID 95 (T): H 8.147 8.147 8.582 -0.435 RESID 96 (G): N 110.815 110.815 109.959 0.856 RESID 96 (G): CA 44.858 44.858 44.621 0.237 RESID 96 (G): H 8.318 8.318 8.478 -0.160 RESID 97 (K): N 120.781 120.781 122.897 -2.116 RESID 97 (K): CA 55.966 55.966 55.357 0.609 RESID 97 (K): H 8.245 8.245 8.105 0.140 RESID 98 (G): N 109.911 109.911 107.748 2.163 RESID 98 (G): CA 45.016 45.016 45.919 -0.903 RESID 98 (G): H 8.485 8.485 8.540 -0.055 RESID 99 (Q): N 119.745 119.745 121.311 -1.566 RESID 99 (Q): CA 55.478 55.478 56.242 -0.764 RESID 99 (Q): H 8.291 8.291 8.374 -0.083 RESID 100 (D): N 120.767 120.767 117.888 2.879 RESID 100 (D): CA 54.258 54.258 55.361 -1.103 RESID 100 (D): H 8.372 8.372 8.256 0.116 RESID 101 (G): N 108.642 108.642 107.875 0.767 RESID 101 (G): CA 45.087 45.087 44.664 0.423 RESID 101 (G): H 8.273 8.273 7.927 0.346 RESID 102 (I): N 119.653 119.653 118.305 1.348 RESID 102 (I): CA 61.114 61.114 60.746 0.368 RESID 102 (I): H 7.990 7.990 8.251 -0.261 RESID 103 (G): N 112.288 112.288 107.748 4.540 RESID 103 (G): CA 44.990 44.990 44.591 0.399 RESID 103 (G): H 8.517 8.517 8.327 0.190 RESID 104 (S): N 115.552 115.552 115.186 0.366 RESID 104 (S): CA 58.120 58.120 57.542 0.578 RESID 104 (S): H 8.163 8.163 8.314 -0.151 RESID 105 (K): N 122.601 122.601 120.926 1.675 RESID 105 (K): CA 56.058 56.058 57.535 -1.477 RESID 105 (K): H 8.337 8.337 8.438 -0.101 RESID 106 (A): N 124.219 124.219 121.378 2.841 RESID 106 (A): CA 52.213 52.213 51.663 0.551 RESID 106 (A): H 8.153 8.153 7.685 0.468 RESID 107 (E): N 119.472 119.472 124.712 -5.240 RESID 107 (E): CA 55.794 55.794 56.291 -0.497 RESID 107 (E): H 8.239 8.239 8.650 -0.411 RESID 108 (K): N 123.677 123.677 125.437 -1.760 RESID 108 (K): CA 56.383 56.383 56.272 0.111 RESID 108 (K): H 8.605 8.605 8.516 0.089 RESID 109 (T): N 115.958 115.958 114.907 1.051 RESID 109 (T): CA 62.041 62.041 60.789 1.252 RESID 109 (T): H 8.021 8.021 7.979 0.042 RESID 110 (L): N 127.056 127.056 126.662 0.394 RESID 110 (L): CA 54.258 54.258 55.125 -0.867 RESID 110 (L): H 8.920 8.920 8.165 0.755 RESID 111 (G): N 106.863 106.863 107.976 -1.113 RESID 111 (G): CA 45.622 45.622 45.195 0.427 RESID 111 (G): H 8.418 8.418 8.531 -0.113 RESID 112 (D): N 115.365 115.365 118.865 -3.500 RESID 112 (D): CA 53.565 53.565 53.754 -0.189 RESID 112 (D): H 8.680 8.680 8.171 0.509 RESID 113 (F): N 115.749 115.749 118.168 -2.419 RESID 113 (F): CA 56.112 56.112 56.380 -0.268 RESID 113 (F): H 7.232 7.232 7.549 -0.317 RESID 114 (A): N 123.603 123.603 124.648 -1.045 RESID 114 (A): CA 50.537 50.537 50.370 0.167 RESID 114 (A): H 8.392 8.392 8.814 -0.422 RESID 115 (A): N 118.473 118.473 122.531 -4.058 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.091 -6.244 RESID 116 (E): CA 54.311 54.311 54.912 -0.601 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.140 -2.841 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.431 -0.510 RESID 118 (A): N 124.586 124.586 126.336 -1.750 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.142 -2.290 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.469 3.881 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.225 3.769 RESID 123 (S): CA 57.611 57.611 57.908 -0.297 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.733 3.661 RESID 124 (T): CA 61.652 61.652 61.802 -0.150 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.567 -0.065 RESID 125 (C): CA 57.197 57.197 58.595 -1.398 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.614 0.780 RESID 126 (K): CA 55.136 55.136 56.501 -1.365 RESID 126 (K): H 8.638 8.638 8.013 0.625 RESID 127 (G): N 111.594 111.594 107.463 4.131 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.659 1.495 RESID 128 (C): N 119.591 119.591 117.527 2.064 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.444 -0.148 RESID 129 (M): CA 56.505 56.505 56.616 -0.111 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.700 -1.165 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.753 -3.281 RESID 131 (K): CA 56.014 56.014 56.895 -0.881 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.698 -2.457 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.121 1.077 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.441 -1.230 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.044 -1.341 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.845 -0.196 RESID 137 (V): N 122.636 122.636 123.086 -0.450 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.589 -3.119 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.749 -0.134 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.677 3.089 RESID 140 (S): CA 54.504 54.504 57.217 -2.713 RESID 140 (S): H 9.278 9.278 8.741 0.537 RESID 141 (K): N 118.714 118.714 124.441 -5.727 RESID 141 (K): CA 54.680 54.680 54.121 0.559 RESID 141 (K): H 7.840 7.840 8.121 -0.281 RESID 142 (K): N 126.494 126.494 125.741 0.753 RESID 142 (K): CA 54.522 54.522 57.534 -3.012 RESID 142 (K): H 8.063 8.063 8.127 -0.064 RESID 143 (M): N 119.894 119.894 124.369 -4.475 RESID 143 (M): CA 54.675 54.675 54.541 0.134 RESID 143 (M): H 8.804 8.804 8.756 0.048 RESID 144 (V): N 122.028 122.028 122.164 -0.136 RESID 144 (V): CA 61.645 61.645 60.269 1.376 RESID 144 (V): H 8.193 8.193 8.420 -0.227 RESID 145 (D): N 131.694 131.694 128.214 3.480 RESID 145 (D): CA 50.326 50.326 50.660 -0.334 RESID 145 (D): H 9.811 9.811 8.559 1.252 RESID 146 (P): HA 4.108 4.108 4.253 -0.145 RESID 146 (P): CA 64.107 64.107 64.179 -0.072 RESID 147 (E): N 115.294 115.294 117.685 -2.391 RESID 147 (E): CA 56.541 56.541 57.020 -0.479 RESID 147 (E): H 8.320 8.320 7.988 0.332 RESID 148 (K): N 117.929 117.929 119.377 -1.448 RESID 148 (K): CA 53.097 53.097 52.692 0.405 RESID 148 (K): H 7.660 7.660 7.405 0.255 RESID 149 (P): HA 4.233 4.233 4.342 -0.109 RESID 149 (P): CA 64.886 64.886 64.512 0.374 RESID 150 (Q): N 119.531 119.531 115.126 4.405 RESID 150 (Q): CA 56.883 56.883 57.465 -0.582 RESID 150 (Q): H 9.378 9.378 8.377 1.001 RESID 151 (L): N 117.441 117.441 118.869 -1.428 RESID 151 (L): CA 54.333 54.333 55.722 -1.389 RESID 151 (L): H 7.142 7.142 7.497 -0.355 RESID 152 (G): N 103.991 103.991 105.332 -1.341 RESID 152 (G): CA 44.272 44.272 44.709 -0.437 RESID 152 (G): H 7.441 7.441 7.401 0.040 RESID 153 (M): N 120.094 120.094 119.875 0.219 RESID 153 (M): CA 55.456 55.456 55.615 -0.159 RESID 153 (M): H 8.224 8.224 8.255 -0.031 RESID 154 (I): N 121.419 121.419 124.832 -3.413 RESID 154 (I): CA 58.867 58.867 59.026 -0.159 RESID 154 (I): H 8.168 8.168 8.647 -0.479 RESID 155 (D): N 118.739 118.739 127.919 -9.180 RESID 155 (D): CA 55.803 55.803 54.535 1.268 RESID 155 (D): H 7.966 7.966 8.585 -0.619 RESID 156 (R): N 123.603 123.603 124.303 -0.700 RESID 156 (R): CA 54.689 54.689 55.028 -0.339 RESID 156 (R): H 7.803 7.803 8.154 -0.351 RESID 157 (W): N 122.394 122.394 125.930 -3.536 RESID 157 (W): CA 56.769 56.769 56.437 0.332 RESID 157 (W): H 8.527 8.527 8.248 0.279 RESID 158 (Y): N 114.400 114.400 114.356 0.044 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.430 -0.827 RESID 159 (H): CA 57.330 57.330 55.426 1.903 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.018 2.817 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.586 -3.728 RESID 164 (V): CA 66.673 66.673 66.604 0.069 RESID 164 (V): H 8.235 8.235 8.360 -0.125 RESID 165 (K): N 118.473 118.473 119.722 -1.249 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.708 -0.059 RESID 166 (N): CA 52.635 52.635 52.688 -0.053 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.084 -0.939 RESID 167 (R): CA 60.481 60.481 60.120 0.361 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.519 -1.010 RESID 168 (E): CA 59.103 59.103 59.499 -0.396 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 119.903 2.836 RESID 169 (E): CA 58.892 58.892 58.482 0.410 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 116.987 -1.032 RESID 170 (L): CA 54.925 54.925 54.857 0.068 RESID 170 (L): H 7.761 7.761 7.761 0.000 RESID 171 (G): N 106.618 106.618 106.030 0.588 RESID 171 (G): CA 45.188 45.188 45.759 -0.571 RESID 171 (G): H 7.734 7.734 7.690 0.044 RESID 172 (F): N 123.738 123.738 121.308 2.430 RESID 172 (F): CA 57.734 57.734 56.061 1.673 RESID 172 (F): H 8.125 8.125 8.181 -0.056 RESID 173 (R): N 126.794 126.794 125.256 1.538 RESID 173 (R): CA 55.154 55.154 55.998 -0.844 RESID 173 (R): H 5.925 5.925 7.584 -1.659 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.260 -0.097 RESID 175 (E): N 112.619 112.619 116.872 -4.253 RESID 175 (E): CA 56.944 56.944 56.996 -0.052 RESID 175 (E): H 8.966 8.966 8.600 0.366 RESID 176 (Y): N 122.386 122.386 119.443 2.943 RESID 176 (Y): CA 52.993 52.993 58.814 -5.821 RESID 176 (Y): H 7.514 7.514 7.067 0.447 RESID 177 (S): N 112.252 112.252 116.543 -4.291 RESID 177 (S): CA 55.415 55.415 56.035 -0.620 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.349 -2.452 RESID 178 (A): CA 53.959 53.959 55.364 -1.405 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.266 -4.903 RESID 179 (S): CA 58.892 58.892 59.764 -0.872 RESID 179 (S): H 7.450 7.450 8.171 -0.721 RESID 180 (Q): N 118.340 118.340 119.252 -0.912 RESID 180 (Q): CA 55.953 55.953 55.801 0.152 RESID 180 (Q): H 7.598 7.598 7.258 0.340 RESID 181 (L): N 119.508 119.508 121.441 -1.933 RESID 181 (L): CA 55.136 55.136 55.263 -0.127 RESID 181 (L): H 7.652 7.652 7.488 0.164 RESID 182 (K): N 128.519 128.519 125.100 3.419 RESID 182 (K): CA 58.640 58.640 58.050 0.590 RESID 182 (K): H 9.088 9.088 8.725 0.363 RESID 183 (G): N 113.965 113.965 114.968 -1.003 RESID 183 (G): CA 44.902 44.902 45.386 -0.484 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.307 -0.480 RESID 184 (F): CA 61.614 61.614 61.987 -0.373 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.523 -6.870 RESID 185 (S): CA 60.578 60.578 61.413 -0.835 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.967 -1.129 RESID 186 (L): CA 54.698 54.698 54.444 0.254 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.085 -1.286 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.058 -1.806 RESID 188 (A): CA 51.748 51.748 52.147 -0.399 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.793 1.146 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.260 -1.775 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.274 -0.693 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.770 0.826 RESID 192 (K): CA 60.087 60.087 59.709 0.378 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.691 -3.891 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.943 -0.703 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.840 -0.586 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.276 -0.357 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.986 -3.688 RESID 197 (K): CA 58.085 58.085 59.012 -0.927 RESID 197 (K): H 7.322 7.322 7.832 -0.510 RESID 198 (Q): N 115.826 115.826 117.171 -1.345 RESID 198 (Q): CA 57.281 57.281 57.255 0.026 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.424 -4.596 RESID 199 (L): CA 51.380 51.380 52.111 -0.731 RESID 199 (L): H 8.025 8.025 8.287 -0.262 RESID 200 (P): CA 63.527 63.527 63.253 0.274 RESID 201 (G): N 108.409 108.409 106.923 1.486 RESID 201 (G): CA 44.297 44.297 44.781 -0.484 RESID 201 (G): H 8.370 8.370 7.778 0.592 RESID 202 (V): N 120.044 120.044 122.777 -2.733 RESID 202 (V): CA 61.298 61.298 64.811 -3.513 RESID 202 (V): H 8.050 8.050 8.511 -0.461 RESID 203 (K): N 124.891 124.891 115.342 9.549 RESID 203 (K): CA 55.636 55.636 55.796 -0.160 RESID 203 (K): H 8.350 8.350 7.666 0.684 RESID 204 (S): N 117.895 117.895 114.858 3.037 RESID 204 (S): CA 57.849 57.849 59.507 -1.658 RESID 204 (S): H 8.375 8.375 8.257 0.118 RESID 205 (E): N 123.136 123.136 120.134 3.002 RESID 205 (E): CA 56.237 56.237 56.199 0.038 RESID 205 (E): H 8.516 8.516 7.754 0.762 RESID 206 (G): N 109.546 109.546 109.954 -0.408 RESID 206 (G): CA 44.867 44.867 44.466 0.401 RESID 206 (G): H 8.378 8.378 8.194 0.184 RESID 207 (K): N 120.795 120.795 121.214 -0.419 RESID 207 (K): CA 55.675 55.675 57.007 -1.332 RESID 207 (K): H 8.120 8.120 8.314 -0.194 RESID 208 (R): N 122.719 122.719 117.272 5.447 RESID 208 (R): CA 55.610 55.610 56.526 -0.916 RESID 208 (R): H 8.403 8.403 7.793 0.610 RESID 209 (K): N 122.771 122.771 120.821 1.950 RESID 209 (K): CA 56.294 56.294 57.167 -0.874 RESID 209 (K): H 8.344 8.344 8.115 0.229 RESID 210 (G): N 110.488 110.488 109.042 1.446 RESID 210 (G): CA 45.060 45.060 44.312 0.748 RESID 210 (G): H 8.587 8.587 7.766 0.821 RESID 211 (D): N 120.011 120.011 122.317 -2.306 RESID 211 (D): CA 53.933 53.933 53.203 0.730 RESID 211 (D): H 8.192 8.192 8.223 -0.031 RESID 212 (E): N 120.328 120.328 124.989 -4.661 RESID 212 (E): CA 56.435 56.435 56.920 -0.485 RESID 212 (E): H 8.386 8.386 8.808 -0.422 RESID 213 (V): N 119.504 119.504 121.386 -1.882 RESID 213 (V): CA 61.539 61.539 62.194 -0.655 RESID 213 (V): H 8.070 8.070 8.030 0.040 N HA C CA CB H RESID 4 (S): 0.096 ----- ----- 0.310 ----- 0.391 RESID 5 (S): -1.710 ----- ----- -0.252 ----- -0.250 RESID 6 (D): -3.982 ----- ----- -0.701 ----- -0.483 RESID 7 (K): 0.483 ----- ----- -0.717 ----- 0.518 RESID 8 (L): 1.245 ----- ----- -0.187 ----- 0.095 RESID 9 (Y): -5.338 ----- ----- -2.280 ----- -0.723 RESID 10 (R): 0.270 ----- ----- -0.671 ----- -0.548 RESID 11 (V): -1.872 ----- ----- -1.557 ----- 0.096 RESID 12 (E): -4.957 ----- ----- -0.525 ----- 0.018 RESID 13 (Y): -1.903 ----- ----- -0.634 ----- -0.566 RESID 14 (A): -1.769 ----- ----- 0.869 ----- 0.642 RESID 15 (K): -1.800 ----- ----- -0.491 ----- -1.953 RESID 16 (S): 3.783 ----- ----- 0.035 ----- 0.310 RESID 17 (G): 2.281 ----- ----- 0.110 ----- 0.425 RESID 18 (R): -4.667 ----- ----- -0.101 ----- 0.892 RESID 19 (A): 0.962 ----- ----- -0.509 ----- 0.705 RESID 20 (S): -1.278 ----- ----- 0.074 ----- 0.289 RESID 21 (C): 0.050 ----- ----- -1.762 ----- -0.672 RESID 22 (K): -1.026 ----- ----- -1.712 ----- 0.406 RESID 23 (K): 2.092 ----- ----- -0.973 ----- 1.089 RESID 24 (C): 0.109 ----- ----- 0.939 ----- 0.027 RESID 25 (S): 2.147 ----- ----- 0.823 ----- -0.178 RESID 26 (E): -1.876 ----- ----- -1.631 ----- 0.697 RESID 27 (S): 0.538 ----- ----- 0.044 ----- 0.059 RESID 28 (I): 3.041 ----- ----- -0.497 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.402 ----- ----- RESID 30 (K): 1.652 ----- ----- -0.189 ----- 0.421 RESID 31 (D): -0.001 ----- ----- 1.105 ----- 0.215 RESID 32 (S): 1.061 ----- ----- 0.067 ----- 0.135 RESID 33 (L): -2.446 ----- ----- 0.373 ----- 0.096 RESID 34 (R): 0.112 ----- ----- -0.593 ----- 0.479 RESID 35 (M): -0.752 ----- ----- -1.404 ----- -0.141 RESID 36 (A): 1.370 ----- ----- -0.765 ----- 0.605 RESID 37 (I): -6.066 ----- ----- 0.179 ----- -0.206 RESID 38 (M): -4.013 ----- ----- -4.671 ----- -0.277 RESID 39 (V): 2.645 ----- ----- -1.261 ----- 0.640 RESID 40 (Q): -2.087 ----- ----- 0.225 ----- -0.342 RESID 42 (P): ----- ----- ----- -1.270 ----- ----- RESID 43 (M): -1.096 ----- ----- -0.125 ----- -0.020 RESID 44 (F): 1.591 ----- ----- -0.774 ----- -0.001 RESID 45 (D): -3.852 ----- ----- -2.027 ----- -0.278 RESID 46 (G): 1.183 ----- ----- -0.760 ----- -0.787 RESID 47 (K): -5.283 ----- ----- -1.471 ----- -0.228 RESID 48 (V): -8.681 ----- ----- -2.405 ----- 0.206 RESID 49 (P): ----- ----- ----- 0.189 ----- ----- RESID 50 (H): 1.230 ----- ----- -1.190 ----- 1.053 RESID 51 (W): -2.981 ----- ----- 0.303 ----- 0.571 RESID 52 (Y): -1.504 ----- ----- -1.323 ----- 0.106 RESID 53 (H): -1.934 ----- ----- 1.457 ----- 0.422 RESID 54 (F): -1.282 ----- ----- 0.976 ----- 0.207 RESID 55 (S): -5.984 ----- ----- -0.461 ----- 0.520 RESID 56 (C): -1.826 ----- ----- 0.538 ----- -1.280 RESID 57 (F): -3.903 ----- ----- -0.709 ----- -0.112 RESID 58 (W): 0.685 ----- ----- -1.509 ----- -0.992 RESID 59 (K): -1.393 ----- ----- -1.153 ----- -0.107 RESID 60 (V): 1.819 ----- ----- -0.641 ----- -0.185 RESID 61 (G): -1.116 ----- ----- 0.663 ----- -0.025 RESID 62 (H): 0.150 ----- ----- 0.092 ----- 0.254 RESID 63 (S): -0.610 ----- ----- -0.167 ----- -0.135 RESID 64 (I): 2.091 ----- ----- -0.522 ----- -0.023 RESID 65 (R): 0.335 ----- ----- 0.227 ----- 0.198 RESID 66 (H): -1.401 ----- ----- -0.874 ----- 0.984 RESID 67 (P): ----- ----- ----- -0.100 ----- ----- RESID 68 (D): -5.608 ----- ----- -1.410 ----- 0.180 RESID 69 (V): 1.196 ----- ----- -1.048 ----- -0.043 RESID 70 (E): -2.658 ----- ----- -0.061 ----- 0.020 RESID 71 (V): -1.890 ----- ----- -0.803 ----- -0.098 RESID 72 (D): 2.768 ----- ----- 0.493 ----- 0.065 RESID 73 (G): -0.571 ----- ----- -1.210 ----- -0.082 RESID 74 (F): -0.628 ----- ----- 0.482 ----- -0.056 RESID 75 (S): -3.527 ----- ----- -0.485 ----- -0.155 RESID 76 (E): -1.136 ----- ----- -0.306 ----- -0.128 RESID 77 (L): -1.697 ----- ----- -0.930 ----- -0.230 RESID 78 (R): -0.739 ----- ----- 0.362 ----- 0.181 RESID 79 (W): -0.156 ----- ----- 0.763 ----- 0.048 RESID 80 (D): -0.347 ----- ----- -0.704 ----- 0.292 RESID 81 (D): -0.964 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.136 ----- ----- 0.443 ----- 0.368 RESID 83 (Q): -3.895 ----- ----- -0.549 ----- -0.092 RESID 84 (K): -1.374 ----- ----- -0.716 ----- -0.547 RESID 85 (V): 2.053 ----- ----- -0.601 ----- 0.287 RESID 86 (K): -2.089 ----- ----- 0.162 ----- 0.270 RESID 87 (K): -1.463 ----- ----- -1.066 ----- 0.357 RESID 88 (T): 0.198 ----- ----- 0.253 ----- -0.263 RESID 89 (A): 1.613 ----- ----- -0.041 ----- 0.216 RESID 90 (E): -1.551 ----- ----- -0.630 ----- 0.249 RESID 91 (A): -0.716 ----- ----- -0.409 ----- -0.240 RESID 92 (G): 0.364 ----- ----- 0.571 ----- -0.739 RESID 93 (G): -0.285 ----- ----- -1.176 ----- -0.104 RESID 94 (V): -5.089 ----- ----- -1.736 ----- -0.218 RESID 95 (T): -3.437 ----- ----- -0.204 ----- -0.435 RESID 96 (G): 0.856 ----- ----- 0.237 ----- -0.160 RESID 97 (K): -2.116 ----- ----- 0.609 ----- 0.140 RESID 98 (G): 2.163 ----- ----- -0.903 ----- -0.055 RESID 99 (Q): -1.566 ----- ----- -0.764 ----- -0.083 RESID 100 (D): 2.879 ----- ----- -1.103 ----- 0.116 RESID 101 (G): 0.767 ----- ----- 0.423 ----- 0.346 RESID 102 (I): 1.348 ----- ----- 0.368 ----- -0.261 RESID 103 (G): 4.540 ----- ----- 0.399 ----- 0.190 RESID 104 (S): 0.366 ----- ----- 0.578 ----- -0.151 RESID 105 (K): 1.675 ----- ----- -1.477 ----- -0.101 RESID 106 (A): 2.841 ----- ----- 0.551 ----- 0.468 RESID 107 (E): -5.240 ----- ----- -0.497 ----- -0.411 RESID 108 (K): -1.760 ----- ----- 0.111 ----- 0.089 RESID 109 (T): 1.051 ----- ----- 1.252 ----- 0.042 RESID 110 (L): 0.394 ----- ----- -0.867 ----- 0.755 RESID 111 (G): -1.113 ----- ----- 0.427 ----- -0.113 RESID 112 (D): -3.500 ----- ----- -0.189 ----- 0.509 RESID 113 (F): -2.419 ----- ----- -0.268 ----- -0.317 RESID 114 (A): -1.045 ----- ----- 0.167 ----- -0.422 RESID 115 (A): -4.058 ----- ----- -0.556 ----- 0.076 RESID 116 (E): -6.244 ----- ----- -0.601 ----- 0.346 RESID 117 (Y): -2.841 ----- ----- -0.344 ----- -0.510 RESID 118 (A): -1.750 ----- ----- 0.584 ----- 0.591 RESID 119 (K): -2.290 ----- ----- -0.506 ----- -1.990 RESID 120 (S): 3.881 ----- ----- -0.287 ----- 0.167 RESID 122 (R): -4.601 ----- ----- 0.153 ----- 1.113 RESID 123 (S): 3.769 ----- ----- -0.297 ----- 1.755 RESID 124 (T): 3.661 ----- ----- -0.150 ----- 0.789 RESID 125 (C): -0.065 ----- ----- -1.398 ----- -0.228 RESID 126 (K): 0.780 ----- ----- -1.365 ----- 0.625 RESID 127 (G): 4.131 ----- ----- -0.487 ----- 1.495 RESID 128 (C): 2.064 ----- ----- 0.770 ----- 0.411 RESID 129 (M): -0.148 ----- ----- -0.111 ----- -0.075 RESID 130 (E): -0.923 ----- ----- -1.165 ----- 0.826 RESID 131 (K): -3.281 ----- ----- -0.881 ----- 0.010 RESID 132 (I): -2.457 ----- ----- -0.528 ----- 0.150 RESID 133 (E): 1.742 ----- ----- 1.077 ----- 0.159 RESID 134 (K): -1.230 ----- ----- -0.134 ----- -0.326 RESID 135 (G): -1.341 ----- ----- -0.014 ----- 0.010 RESID 136 (Q): -2.685 ----- ----- -1.713 ----- -0.196 RESID 137 (V): -0.450 ----- ----- 0.486 ----- 0.124 RESID 138 (R): -3.119 ----- ----- -0.988 ----- 0.375 RESID 139 (L): -0.134 ----- ----- -0.724 ----- 0.177 RESID 140 (S): 3.089 ----- ----- -2.713 ----- 0.537 RESID 141 (K): -5.727 ----- ----- 0.559 ----- -0.281 RESID 142 (K): 0.753 ----- ----- -3.012 ----- -0.064 RESID 143 (M): -4.475 ----- ----- 0.134 ----- 0.048 RESID 144 (V): -0.136 ----- ----- 1.376 ----- -0.227 RESID 145 (D): 3.480 ----- ----- -0.334 ----- 1.252 RESID 146 (P): ----- -0.145 ----- -0.072 ----- ----- RESID 147 (E): -2.391 ----- ----- -0.479 ----- 0.332 RESID 148 (K): -1.448 ----- ----- 0.405 ----- 0.255 RESID 149 (P): ----- -0.109 ----- 0.374 ----- ----- RESID 150 (Q): 4.405 ----- ----- -0.582 ----- 1.001 RESID 151 (L): -1.428 ----- ----- -1.389 ----- -0.355 RESID 152 (G): -1.341 ----- ----- -0.437 ----- 0.040 RESID 153 (M): 0.219 ----- ----- -0.159 ----- -0.031 RESID 154 (I): -3.413 ----- ----- -0.159 ----- -0.479 RESID 155 (D): -9.180 ----- ----- 1.268 ----- -0.619 RESID 156 (R): -0.700 ----- ----- -0.339 ----- -0.351 RESID 157 (W): -3.536 ----- ----- 0.332 ----- 0.279 RESID 158 (Y): 0.044 ----- ----- -1.482 ----- 0.656 RESID 159 (H): -0.827 ----- ----- 1.903 ----- 1.262 RESID 160 (P): ----- -0.102 ----- 1.409 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.618 ----- 0.593 RESID 162 (C): 0.582 ----- ----- -0.129 ----- -1.031 RESID 163 (F): 2.817 ----- ----- -0.934 ----- 0.020 RESID 164 (V): -3.728 ----- ----- 0.069 ----- -0.125 RESID 165 (K): -1.249 ----- ----- -0.587 ----- -0.452 RESID 166 (N): -0.059 ----- ----- -0.053 ----- -0.248 RESID 167 (R): -0.939 ----- ----- 0.361 ----- -0.390 RESID 168 (E): -1.010 ----- ----- -0.396 ----- -0.131 RESID 169 (E): 2.836 ----- ----- 0.410 ----- 0.056 RESID 170 (L): -1.032 ----- ----- 0.068 ----- 0.000 RESID 171 (G): 0.588 ----- ----- -0.571 ----- 0.044 RESID 172 (F): 2.430 ----- ----- 1.673 ----- -0.056 RESID 173 (R): 1.538 ----- ----- -0.844 ----- -1.659 RESID 174 (P): ----- -0.331 ----- -0.097 ----- ----- RESID 175 (E): -4.253 ----- ----- -0.052 ----- 0.366 RESID 176 (Y): 2.943 ----- ----- -5.821 ----- 0.447 RESID 177 (S): -4.291 ----- ----- -0.620 ----- -1.497 RESID 178 (A): -2.452 ----- ----- -1.405 ----- -0.092 RESID 179 (S): -4.903 ----- ----- -0.872 ----- -0.721 RESID 180 (Q): -0.912 ----- ----- 0.152 ----- 0.340 RESID 181 (L): -1.933 ----- ----- -0.127 ----- 0.164 RESID 182 (K): 3.419 ----- ----- 0.590 ----- 0.363 RESID 183 (G): -1.003 ----- ----- -0.484 ----- 0.222 RESID 184 (F): -0.480 ----- ----- -0.373 ----- -0.019 RESID 185 (S): -6.870 ----- ----- -0.835 ----- -0.445 RESID 186 (L): -1.129 ----- ----- 0.254 ----- 0.013 RESID 187 (L): -1.286 ----- ----- 0.370 ----- -0.150 RESID 188 (A): -1.806 ----- ----- -0.399 ----- 0.346 RESID 189 (T): 1.146 ----- ----- -0.271 ----- 0.314 RESID 190 (E): -1.775 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.693 ----- ----- -0.297 ----- -0.637 RESID 192 (K): 0.826 ----- ----- 0.378 ----- 0.344 RESID 193 (E): -3.891 ----- ----- -0.864 ----- 0.073 RESID 194 (A): -0.703 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.842 ----- ----- -0.586 ----- 0.359 RESID 196 (K): -0.357 ----- ----- -0.155 ----- 0.261 RESID 197 (K): -3.688 ----- ----- -0.927 ----- -0.510 RESID 198 (Q): -1.345 ----- ----- 0.026 ----- -0.377 RESID 199 (L): -4.596 ----- ----- -0.731 ----- -0.262 RESID 200 (P): ----- ----- ----- 0.274 ----- ----- RESID 201 (G): 1.486 ----- ----- -0.484 ----- 0.592 RESID 202 (V): -2.733 ----- ----- -3.513 ----- -0.461 RESID 203 (K): 9.549 ----- ----- -0.160 ----- 0.684 RESID 204 (S): 3.037 ----- ----- -1.658 ----- 0.118 RESID 205 (E): 3.002 ----- ----- 0.038 ----- 0.762 RESID 206 (G): -0.408 ----- ----- 0.401 ----- 0.184 RESID 207 (K): -0.419 ----- ----- -1.332 ----- -0.194 RESID 208 (R): 5.447 ----- ----- -0.916 ----- 0.610 RESID 209 (K): 1.950 ----- ----- -0.874 ----- 0.229 RESID 210 (G): 1.446 ----- ----- 0.748 ----- 0.821 RESID 211 (D): -2.306 ----- ----- 0.730 ----- -0.031 RESID 212 (E): -4.661 ----- ----- -0.485 ----- -0.422 RESID 213 (V): -1.882 ----- ----- -0.655 ----- 0.040 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 199 Average Difference: 0.789 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 4 Average Difference: 0.172 +/- 0.108 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: 1.023 ppm Count: 209 Average Difference: 0.382 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 199 Average Difference: -0.051 +/- 0.528 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.863 -0.814 RESID 4 (S): N 117.200 117.200 114.013 3.187 RESID 4 (S): CA 58.033 58.033 57.745 0.288 RESID 4 (S): H 8.517 8.517 7.957 0.560 RESID 5 (S): N 117.200 117.200 118.432 -1.232 RESID 5 (S): CA 57.862 57.862 58.754 -0.892 RESID 5 (S): H 8.360 8.360 8.513 -0.153 RESID 6 (D): N 122.367 122.367 123.564 -1.197 RESID 6 (D): CA 53.834 53.834 54.666 -0.832 RESID 6 (D): H 8.319 8.319 8.519 -0.200 RESID 7 (K): N 120.499 120.499 118.575 1.924 RESID 7 (K): CA 55.812 55.812 56.775 -0.963 RESID 7 (K): H 8.147 8.147 7.831 0.316 RESID 8 (L): N 123.053 123.053 121.905 1.148 RESID 8 (L): CA 55.461 55.461 55.063 0.398 RESID 8 (L): H 8.763 8.763 8.621 0.142 RESID 9 (Y): N 110.539 110.539 115.812 -5.273 RESID 9 (Y): CA 53.925 53.925 56.071 -2.146 RESID 9 (Y): H 6.704 6.704 7.446 -0.742 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.750 -0.666 RESID 10 (R): H 8.290 8.290 8.820 -0.530 RESID 11 (V): N 122.794 122.794 124.648 -1.854 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.776 0.102 RESID 12 (E): N 119.267 119.267 124.219 -4.952 RESID 12 (E): CA 54.241 54.241 54.757 -0.516 RESID 12 (E): H 8.395 8.395 8.371 0.024 RESID 13 (Y): N 118.383 118.383 120.282 -1.899 RESID 13 (Y): CA 56.812 56.812 57.448 -0.636 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.361 -1.779 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.666 -0.480 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.003 3.791 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.690 2.288 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.278 -0.098 RESID 18 (R): H 8.473 8.473 7.573 0.900 RESID 19 (A): N 123.894 123.894 122.936 0.958 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.970 -1.278 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.214 0.059 RESID 21 (C): CA 57.694 57.694 59.466 -1.772 RESID 21 (C): H 8.043 8.043 8.721 -0.678 RESID 22 (K): N 128.187 128.187 129.224 -1.037 RESID 22 (K): CA 55.880 55.880 57.604 -1.724 RESID 22 (K): H 8.556 8.556 8.156 0.400 RESID 23 (K): N 121.212 121.212 119.139 2.073 RESID 23 (K): CA 57.076 57.076 58.064 -0.988 RESID 23 (K): H 8.954 8.954 7.881 1.073 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.860 0.928 RESID 24 (C): H 8.159 8.159 8.143 0.016 RESID 25 (S): N 116.069 116.069 113.932 2.137 RESID 25 (S): CA 61.034 61.034 60.218 0.816 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.481 -1.881 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.785 0.049 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.553 3.042 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.044 -0.624 RESID 29 (P): CA 62.579 62.579 62.181 0.398 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.017 0.003 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.681 1.065 RESID 32 (S): CA 58.427 58.427 58.357 0.070 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.418 0.376 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.468 0.120 RESID 34 (R): CA 53.495 53.495 54.083 -0.588 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.347 -0.740 RESID 35 (M): CA 53.003 53.003 54.388 -1.385 RESID 35 (M): H 8.521 8.521 8.659 -0.138 RESID 36 (A): N 123.494 123.494 122.082 1.412 RESID 36 (A): CA 49.299 49.299 50.065 -0.766 RESID 36 (A): H 9.440 9.440 8.817 0.623 RESID 37 (I): N 116.136 116.136 122.225 -6.089 RESID 37 (I): CA 59.805 59.805 59.521 0.284 RESID 37 (I): H 7.849 7.849 7.996 -0.147 RESID 38 (M): N 125.094 125.094 128.949 -3.855 RESID 38 (M): CA 52.292 52.292 57.300 -5.008 RESID 38 (M): H 8.242 8.242 8.439 -0.197 RESID 39 (V): N 121.400 121.400 119.647 1.753 RESID 39 (V): CA 59.383 59.383 61.380 -1.997 RESID 39 (V): H 8.523 8.523 7.877 0.646 RESID 40 (Q): N 123.935 123.935 127.196 -3.261 RESID 40 (Q): CA 55.578 55.578 56.098 -0.520 RESID 40 (Q): H 8.402 8.402 8.617 -0.215 RESID 42 (P): CA 62.881 62.881 64.740 -1.859 RESID 43 (M): N 116.094 116.094 116.402 -0.308 RESID 43 (M): CA 55.596 55.596 55.907 -0.311 RESID 43 (M): H 8.014 8.014 7.661 0.353 RESID 44 (F): N 115.285 115.285 113.215 2.070 RESID 44 (F): CA 54.826 54.826 55.950 -1.124 RESID 44 (F): H 7.038 7.038 7.013 0.025 RESID 45 (D): N 118.794 118.794 122.293 -3.499 RESID 45 (D): CA 53.162 53.162 55.139 -1.978 RESID 45 (D): H 8.373 8.373 8.643 -0.270 RESID 46 (G): N 110.990 110.990 110.445 0.545 RESID 46 (G): CA 44.234 44.234 44.952 -0.717 RESID 46 (G): H 7.382 7.382 8.119 -0.737 RESID 47 (K): N 116.894 116.894 121.244 -4.350 RESID 47 (K): CA 54.030 54.030 55.455 -1.425 RESID 47 (K): H 8.049 8.049 8.209 -0.160 RESID 48 (V): N 116.436 116.436 125.593 -9.157 RESID 48 (V): CA 56.703 56.703 59.750 -3.047 RESID 48 (V): H 8.920 8.920 8.687 0.233 RESID 49 (P): CA 61.596 61.596 61.336 0.260 RESID 50 (H): N 124.294 124.294 123.069 1.225 RESID 50 (H): CA 53.907 53.907 54.866 -0.959 RESID 50 (H): H 8.678 8.678 7.346 1.332 RESID 51 (W): N 121.479 121.479 124.410 -2.931 RESID 51 (W): CA 57.129 57.129 56.815 0.314 RESID 51 (W): H 8.756 8.756 8.141 0.615 RESID 52 (Y): N 114.163 114.163 115.646 -1.483 RESID 52 (Y): CA 56.066 56.066 57.399 -1.333 RESID 52 (Y): H 9.313 9.313 9.202 0.111 RESID 53 (H): N 118.763 118.763 120.702 -1.939 RESID 53 (H): CA 59.604 59.604 58.159 1.445 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.325 -1.287 RESID 54 (F): CA 63.458 63.458 62.486 0.972 RESID 54 (F): H 8.501 8.501 8.297 0.204 RESID 55 (S): N 108.978 108.978 114.959 -5.981 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.582 -1.843 RESID 56 (C): CA 62.790 62.790 62.273 0.517 RESID 56 (C): H 7.016 7.016 8.308 -1.292 RESID 57 (F): N 117.761 117.761 121.664 -3.903 RESID 57 (F): CA 60.929 60.929 61.604 -0.675 RESID 57 (F): H 8.017 8.017 8.176 -0.159 RESID 58 (W): N 114.702 114.702 114.221 0.481 RESID 58 (W): CA 56.453 56.453 58.107 -1.654 RESID 58 (W): H 6.496 6.496 7.506 -1.010 RESID 59 (K): N 117.393 117.393 118.694 -1.301 RESID 59 (K): CA 56.514 56.514 57.639 -1.125 RESID 59 (K): H 7.539 7.539 7.527 0.012 RESID 60 (V): N 114.682 114.682 117.927 -3.245 RESID 60 (V): CA 62.105 62.105 63.095 -0.990 RESID 60 (V): H 7.072 7.072 7.299 -0.227 RESID 61 (G): N 105.827 105.827 106.573 -0.746 RESID 61 (G): CA 45.394 45.394 44.560 0.834 RESID 61 (G): H 7.428 7.428 7.394 0.034 RESID 62 (H): N 119.294 119.294 118.704 0.590 RESID 62 (H): CA 55.540 55.540 55.824 -0.284 RESID 62 (H): H 7.560 7.560 7.267 0.293 RESID 63 (S): N 116.800 116.800 116.916 -0.116 RESID 63 (S): CA 57.052 57.052 57.758 -0.706 RESID 63 (S): H 8.374 8.374 8.486 -0.112 RESID 64 (I): N 125.724 125.724 123.772 1.952 RESID 64 (I): CA 60.192 60.192 61.439 -1.247 RESID 64 (I): H 8.765 8.765 8.751 0.014 RESID 65 (R): N 126.352 126.352 126.581 -0.229 RESID 65 (R): CA 56.787 56.787 57.118 -0.331 RESID 65 (R): H 8.989 8.989 8.785 0.204 RESID 66 (H): N 115.852 115.852 117.083 -1.231 RESID 66 (H): CA 51.801 51.801 52.763 -0.962 RESID 66 (H): H 8.828 8.828 7.786 1.042 RESID 67 (P): CA 65.218 65.218 65.306 -0.088 RESID 68 (D): N 110.757 110.757 116.358 -5.601 RESID 68 (D): CA 54.924 54.924 56.327 -1.403 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.274 1.348 RESID 69 (V): CA 62.228 62.228 63.216 -0.988 RESID 69 (V): H 7.165 7.165 7.244 -0.079 RESID 70 (E): N 115.759 115.759 118.022 -2.263 RESID 70 (E): CA 57.436 57.436 57.584 -0.147 RESID 70 (E): H 7.841 7.841 7.814 0.027 RESID 71 (V): N 117.015 117.015 118.896 -1.881 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.659 2.773 RESID 72 (D): CA 55.707 55.707 55.205 0.502 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.506 -0.560 RESID 73 (G): CA 44.920 44.920 46.134 -1.214 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.150 -0.617 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.684 -3.530 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.298 -0.311 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.748 -0.742 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.430 0.188 RESID 79 (W): N 124.564 124.564 124.726 -0.162 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.688 -0.963 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.129 2.147 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.742 0.371 RESID 83 (Q): N 114.743 114.743 118.646 -3.903 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.995 2.058 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.481 -2.260 RESID 86 (K): CA 60.312 60.312 60.247 0.065 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.026 -1.504 RESID 87 (K): CA 58.507 58.507 59.654 -1.147 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.936 0.081 RESID 88 (T): CA 66.081 66.081 65.885 0.196 RESID 88 (T): H 7.837 7.837 8.095 -0.258 RESID 89 (A): N 123.210 123.210 121.450 1.760 RESID 89 (A): CA 54.197 54.197 54.304 -0.107 RESID 89 (A): H 7.830 7.830 7.592 0.238 RESID 90 (E): N 116.765 116.765 118.733 -1.968 RESID 90 (E): CA 57.866 57.866 58.178 -0.312 RESID 90 (E): H 7.712 7.712 7.507 0.205 RESID 91 (A): N 120.568 120.568 121.889 -1.321 RESID 91 (A): CA 52.512 52.512 52.980 -0.468 RESID 91 (A): H 7.473 7.473 7.850 -0.377 RESID 92 (G): N 106.372 106.372 104.736 1.636 RESID 92 (G): CA 45.200 45.200 44.706 0.494 RESID 92 (G): H 7.896 7.896 7.866 0.030 RESID 93 (G): N 106.355 106.355 107.534 -1.179 RESID 93 (G): CA 44.404 44.404 44.846 -0.442 RESID 93 (G): H 7.772 7.772 8.135 -0.363 RESID 94 (V): N 118.147 118.147 121.819 -3.672 RESID 94 (V): CA 61.921 61.921 63.285 -1.364 RESID 94 (V): H 7.838 7.838 8.292 -0.454 RESID 95 (T): N 116.905 116.905 119.540 -2.635 RESID 95 (T): CA 61.544 61.544 60.721 0.823 RESID 95 (T): H 8.147 8.147 8.675 -0.528 RESID 96 (G): N 110.815 110.815 109.053 1.762 RESID 96 (G): CA 44.858 44.858 44.416 0.442 RESID 96 (G): H 8.318 8.318 7.825 0.493 RESID 97 (K): N 120.781 120.781 120.894 -0.113 RESID 97 (K): CA 55.966 55.966 56.094 -0.128 RESID 97 (K): H 8.245 8.245 8.291 -0.046 RESID 98 (G): N 109.911 109.911 109.300 0.611 RESID 98 (G): CA 45.016 45.016 44.875 0.141 RESID 98 (G): H 8.485 8.485 8.447 0.038 RESID 99 (Q): N 119.745 119.745 119.878 -0.133 RESID 99 (Q): CA 55.478 55.478 56.145 -0.666 RESID 99 (Q): H 8.291 8.291 8.651 -0.360 RESID 100 (D): N 120.767 120.767 119.447 1.320 RESID 100 (D): CA 54.258 54.258 54.078 0.180 RESID 100 (D): H 8.372 8.372 8.096 0.276 RESID 101 (G): N 108.642 108.642 106.562 2.080 RESID 101 (G): CA 45.087 45.087 44.569 0.518 RESID 101 (G): H 8.273 8.273 8.034 0.239 RESID 102 (I): N 119.653 119.653 117.072 2.581 RESID 102 (I): CA 61.114 61.114 60.795 0.319 RESID 102 (I): H 7.990 7.990 8.250 -0.260 RESID 103 (G): N 112.288 112.288 109.908 2.380 RESID 103 (G): CA 44.990 44.990 45.683 -0.693 RESID 103 (G): H 8.517 8.517 7.795 0.722 RESID 104 (S): N 115.552 115.552 115.094 0.458 RESID 104 (S): CA 58.120 58.120 57.973 0.147 RESID 104 (S): H 8.163 8.163 8.111 0.052 RESID 105 (K): N 122.601 122.601 120.900 1.701 RESID 105 (K): CA 56.058 56.058 55.136 0.922 RESID 105 (K): H 8.337 8.337 7.646 0.691 RESID 106 (A): N 124.219 124.219 123.951 0.268 RESID 106 (A): CA 52.213 52.213 52.335 -0.122 RESID 106 (A): H 8.153 8.153 8.428 -0.275 RESID 107 (E): N 119.472 119.472 123.554 -4.082 RESID 107 (E): CA 55.794 55.794 55.568 0.226 RESID 107 (E): H 8.239 8.239 8.472 -0.233 RESID 108 (K): N 123.677 123.677 121.306 2.371 RESID 108 (K): CA 56.383 56.383 56.705 -0.322 RESID 108 (K): H 8.605 8.605 8.533 0.072 RESID 109 (T): N 115.958 115.958 121.093 -5.135 RESID 109 (T): CA 62.041 62.041 61.649 0.392 RESID 109 (T): H 8.021 8.021 8.176 -0.155 RESID 110 (L): N 127.056 127.056 126.942 0.114 RESID 110 (L): CA 54.258 54.258 55.091 -0.833 RESID 110 (L): H 8.920 8.920 8.253 0.667 RESID 111 (G): N 106.863 106.863 107.932 -1.069 RESID 111 (G): CA 45.622 45.622 45.451 0.171 RESID 111 (G): H 8.418 8.418 8.460 -0.042 RESID 112 (D): N 115.365 115.365 119.254 -3.889 RESID 112 (D): CA 53.565 53.565 53.886 -0.321 RESID 112 (D): H 8.680 8.680 8.266 0.414 RESID 113 (F): N 115.749 115.749 118.154 -2.405 RESID 113 (F): CA 56.112 56.112 56.346 -0.234 RESID 113 (F): H 7.232 7.232 7.592 -0.360 RESID 114 (A): N 123.603 123.603 124.556 -0.953 RESID 114 (A): CA 50.537 50.537 50.387 0.150 RESID 114 (A): H 8.392 8.392 8.806 -0.414 RESID 115 (A): N 118.473 118.473 122.513 -4.040 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.140 -2.841 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.350 -1.764 RESID 118 (A): CA 53.372 53.372 52.794 0.578 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.469 3.881 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.591 -4.597 RESID 122 (R): CA 56.532 56.532 56.377 0.155 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.217 3.777 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.727 3.667 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.577 -0.075 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.614 0.780 RESID 126 (K): CA 55.136 55.136 56.490 -1.355 RESID 126 (K): H 8.638 8.638 8.006 0.632 RESID 127 (G): N 111.594 111.594 107.454 4.140 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.751 -3.279 RESID 131 (K): CA 56.014 56.014 56.885 -0.871 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.682 -2.441 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.179 1.751 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.879 -2.680 RESID 136 (Q): CA 54.504 54.504 56.219 -1.716 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.078 -0.442 RESID 137 (V): CA 64.089 64.089 63.597 0.492 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.204 -0.990 RESID 138 (R): H 8.923 8.923 8.551 0.372 RESID 139 (L): N 121.615 121.615 121.760 -0.145 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.905 0.175 RESID 140 (S): N 115.766 115.766 112.651 3.115 RESID 140 (S): CA 54.504 54.504 57.205 -2.701 RESID 140 (S): H 9.278 9.278 8.735 0.543 RESID 141 (K): N 118.714 118.714 124.596 -5.882 RESID 141 (K): CA 54.680 54.680 54.213 0.467 RESID 141 (K): H 7.840 7.840 8.142 -0.302 RESID 142 (K): N 126.494 126.494 124.775 1.719 RESID 142 (K): CA 54.522 54.522 56.932 -2.410 RESID 142 (K): H 8.063 8.063 8.265 -0.203 RESID 143 (M): N 119.894 119.894 122.786 -2.892 RESID 143 (M): CA 54.675 54.675 54.721 -0.046 RESID 143 (M): H 8.804 8.804 8.780 0.024 RESID 144 (V): N 122.028 122.028 122.965 -0.937 RESID 144 (V): CA 61.645 61.645 61.324 0.321 RESID 144 (V): H 8.193 8.193 8.586 -0.393 RESID 145 (D): N 131.694 131.694 127.602 4.092 RESID 145 (D): CA 50.326 50.326 51.394 -1.068 RESID 145 (D): H 9.811 9.811 8.566 1.245 RESID 146 (P): HA 4.108 4.108 4.201 -0.093 RESID 146 (P): CA 64.107 64.107 64.606 -0.499 RESID 147 (E): N 115.294 115.294 117.084 -1.790 RESID 147 (E): CA 56.541 56.541 56.975 -0.434 RESID 147 (E): H 8.320 8.320 8.422 -0.102 RESID 148 (K): N 117.929 117.929 119.473 -1.544 RESID 148 (K): CA 53.097 53.097 53.603 -0.506 RESID 148 (K): H 7.660 7.660 7.311 0.349 RESID 149 (P): HA 4.233 4.233 4.313 -0.080 RESID 149 (P): CA 64.886 64.886 64.533 0.353 RESID 150 (Q): N 119.531 119.531 115.661 3.870 RESID 150 (Q): CA 56.883 56.883 57.441 -0.558 RESID 150 (Q): H 9.378 9.378 8.393 0.985 RESID 151 (L): N 117.441 117.441 117.674 -0.233 RESID 151 (L): CA 54.333 54.333 55.686 -1.353 RESID 151 (L): H 7.142 7.142 7.475 -0.333 RESID 152 (G): N 103.991 103.991 105.293 -1.302 RESID 152 (G): CA 44.272 44.272 44.689 -0.417 RESID 152 (G): H 7.441 7.441 7.398 0.043 RESID 153 (M): N 120.094 120.094 120.064 0.030 RESID 153 (M): CA 55.456 55.456 55.599 -0.143 RESID 153 (M): H 8.224 8.224 8.254 -0.030 RESID 154 (I): N 121.419 121.419 124.921 -3.502 RESID 154 (I): CA 58.867 58.867 59.050 -0.183 RESID 154 (I): H 8.168 8.168 8.677 -0.509 RESID 155 (D): N 118.739 118.739 128.064 -9.325 RESID 155 (D): CA 55.803 55.803 54.547 1.256 RESID 155 (D): H 7.966 7.966 8.583 -0.617 RESID 156 (R): N 123.603 123.603 124.284 -0.681 RESID 156 (R): CA 54.689 54.689 55.026 -0.337 RESID 156 (R): H 7.803 7.803 8.150 -0.347 RESID 157 (W): N 122.394 122.394 125.920 -3.526 RESID 157 (W): CA 56.769 56.769 56.437 0.332 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.352 0.048 RESID 158 (Y): CA 56.389 56.389 57.865 -1.476 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.415 -0.812 RESID 159 (H): CA 57.330 57.330 55.437 1.893 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.635 0.572 RESID 162 (C): CA 62.166 62.166 62.300 -0.134 RESID 162 (C): H 7.172 7.172 8.206 -1.034 RESID 163 (F): N 123.835 123.835 121.015 2.820 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.642 0.017 RESID 164 (V): N 115.858 115.858 119.586 -3.728 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.718 -1.245 RESID 165 (K): CA 58.727 58.727 59.310 -0.583 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.726 -0.077 RESID 166 (N): CA 52.635 52.635 52.681 -0.046 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.085 -0.940 RESID 167 (R): CA 60.481 60.481 60.119 0.362 RESID 167 (R): H 7.119 7.119 7.506 -0.387 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 120.036 2.703 RESID 169 (E): CA 58.892 58.892 58.335 0.557 RESID 169 (E): H 8.395 8.395 8.463 -0.068 RESID 170 (L): N 115.955 115.955 116.208 -0.253 RESID 170 (L): CA 54.925 54.925 54.694 0.231 RESID 170 (L): H 7.761 7.761 7.665 0.096 RESID 171 (G): N 106.618 106.618 106.405 0.213 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.716 0.018 RESID 172 (F): N 123.738 123.738 121.314 2.424 RESID 172 (F): CA 57.734 57.734 56.065 1.669 RESID 172 (F): H 8.125 8.125 8.182 -0.057 RESID 173 (R): N 126.794 126.794 125.251 1.543 RESID 173 (R): CA 55.154 55.154 55.996 -0.842 RESID 173 (R): H 5.925 5.925 7.582 -1.657 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.253 -0.090 RESID 175 (E): N 112.619 112.619 116.919 -4.300 RESID 175 (E): CA 56.944 56.944 56.927 0.017 RESID 175 (E): H 8.966 8.966 8.603 0.363 RESID 176 (Y): N 122.386 122.386 119.474 2.912 RESID 176 (Y): CA 52.993 52.993 58.783 -5.790 RESID 176 (Y): H 7.514 7.514 7.070 0.444 RESID 177 (S): N 112.252 112.252 116.566 -4.314 RESID 177 (S): CA 55.415 55.415 56.054 -0.639 RESID 177 (S): H 8.126 8.126 9.629 -1.503 RESID 178 (A): N 121.897 121.897 124.343 -2.446 RESID 178 (A): CA 53.959 53.959 55.359 -1.400 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.354 -4.991 RESID 179 (S): CA 58.892 58.892 59.954 -1.062 RESID 179 (S): H 7.450 7.450 8.205 -0.755 RESID 180 (Q): N 118.340 118.340 119.570 -1.230 RESID 180 (Q): CA 55.953 55.953 55.561 0.392 RESID 180 (Q): H 7.598 7.598 7.274 0.324 RESID 181 (L): N 119.508 119.508 121.455 -1.947 RESID 181 (L): CA 55.136 55.136 55.264 -0.128 RESID 181 (L): H 7.652 7.652 7.490 0.162 RESID 182 (K): N 128.519 128.519 125.096 3.423 RESID 182 (K): CA 58.640 58.640 58.047 0.593 RESID 182 (K): H 9.088 9.088 8.717 0.371 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.394 -0.492 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 62.001 -0.387 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.535 -6.882 RESID 185 (S): CA 60.578 60.578 61.416 -0.838 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.978 -1.140 RESID 186 (L): CA 54.698 54.698 54.445 0.253 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.056 -1.804 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.793 1.146 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.253 -1.768 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.271 -0.690 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.369 -0.859 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.951 -0.711 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.852 -0.843 RESID 195 (L): CA 57.254 57.254 57.842 -0.588 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.270 -0.351 RESID 196 (K): CA 59.454 59.454 59.612 -0.158 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.832 -0.510 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.252 0.029 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.463 -4.635 RESID 199 (L): CA 51.380 51.380 52.103 -0.723 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 63.600 -0.073 RESID 201 (G): N 108.409 108.409 108.430 -0.021 RESID 201 (G): CA 44.297 44.297 44.997 -0.700 RESID 201 (G): H 8.370 8.370 8.446 -0.076 RESID 202 (V): N 120.044 120.044 118.101 1.943 RESID 202 (V): CA 61.298 61.298 60.120 1.178 RESID 202 (V): H 8.050 8.050 7.865 0.185 RESID 203 (K): N 124.891 124.891 122.487 2.404 RESID 203 (K): CA 55.636 55.636 55.397 0.239 RESID 203 (K): H 8.350 8.350 8.256 0.094 RESID 204 (S): N 117.895 117.895 115.981 1.914 RESID 204 (S): CA 57.849 57.849 57.802 0.047 RESID 204 (S): H 8.375 8.375 8.495 -0.120 RESID 205 (E): N 123.136 123.136 125.557 -2.421 RESID 205 (E): CA 56.237 56.237 56.580 -0.343 RESID 205 (E): H 8.516 8.516 8.860 -0.344 RESID 206 (G): N 109.546 109.546 110.373 -0.827 RESID 206 (G): CA 44.867 44.867 45.070 -0.203 RESID 206 (G): H 8.378 8.378 8.189 0.189 RESID 207 (K): N 120.795 120.795 123.123 -2.328 RESID 207 (K): CA 55.675 55.675 56.929 -1.254 RESID 207 (K): H 8.120 8.120 8.369 -0.249 RESID 208 (R): N 122.719 122.719 119.631 3.088 RESID 208 (R): CA 55.610 55.610 55.081 0.529 RESID 208 (R): H 8.403 8.403 8.403 0.000 RESID 209 (K): N 122.771 122.771 120.132 2.639 RESID 209 (K): CA 56.294 56.294 55.678 0.616 RESID 209 (K): H 8.344 8.344 9.005 -0.661 RESID 210 (G): N 110.488 110.488 110.518 -0.030 RESID 210 (G): CA 45.060 45.060 44.789 0.271 RESID 210 (G): H 8.587 8.587 8.425 0.162 RESID 211 (D): N 120.011 120.011 119.947 0.064 RESID 211 (D): CA 53.933 53.933 52.596 1.337 RESID 211 (D): H 8.192 8.192 7.991 0.201 RESID 212 (E): N 120.328 120.328 122.161 -1.833 RESID 212 (E): CA 56.435 56.435 56.569 -0.134 RESID 212 (E): H 8.386 8.386 8.699 -0.313 RESID 213 (V): N 119.504 119.504 120.429 -0.925 RESID 213 (V): CA 61.539 61.539 61.638 -0.099 RESID 213 (V): H 8.070 8.070 7.801 0.269 N HA C CA CB H RESID 4 (S): 3.187 ----- ----- 0.288 ----- 0.560 RESID 5 (S): -1.232 ----- ----- -0.892 ----- -0.153 RESID 6 (D): -1.197 ----- ----- -0.832 ----- -0.200 RESID 7 (K): 1.924 ----- ----- -0.963 ----- 0.316 RESID 8 (L): 1.148 ----- ----- 0.398 ----- 0.142 RESID 9 (Y): -5.273 ----- ----- -2.146 ----- -0.742 RESID 10 (R): 0.282 ----- ----- -0.666 ----- -0.530 RESID 11 (V): -1.854 ----- ----- -1.551 ----- 0.102 RESID 12 (E): -4.952 ----- ----- -0.516 ----- 0.024 RESID 13 (Y): -1.899 ----- ----- -0.636 ----- -0.560 RESID 14 (A): -1.779 ----- ----- 0.868 ----- 0.645 RESID 15 (K): -1.794 ----- ----- -0.480 ----- -1.949 RESID 16 (S): 3.791 ----- ----- 0.038 ----- 0.312 RESID 17 (G): 2.288 ----- ----- 0.113 ----- 0.426 RESID 18 (R): -4.664 ----- ----- -0.098 ----- 0.900 RESID 19 (A): 0.958 ----- ----- -0.513 ----- 0.706 RESID 20 (S): -1.278 ----- ----- 0.078 ----- 0.289 RESID 21 (C): 0.059 ----- ----- -1.772 ----- -0.678 RESID 22 (K): -1.037 ----- ----- -1.724 ----- 0.400 RESID 23 (K): 2.073 ----- ----- -0.988 ----- 1.073 RESID 24 (C): 0.094 ----- ----- 0.928 ----- 0.016 RESID 25 (S): 2.137 ----- ----- 0.816 ----- -0.183 RESID 26 (E): -1.881 ----- ----- -1.635 ----- 0.692 RESID 27 (S): 0.536 ----- ----- 0.049 ----- 0.058 RESID 28 (I): 3.042 ----- ----- -0.495 ----- -0.624 RESID 29 (P): ----- ----- ----- 0.398 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.186 ----- 0.423 RESID 31 (D): 0.003 ----- ----- 1.102 ----- 0.216 RESID 32 (S): 1.065 ----- ----- 0.070 ----- 0.135 RESID 33 (L): -2.443 ----- ----- 0.376 ----- 0.096 RESID 34 (R): 0.120 ----- ----- -0.588 ----- 0.481 RESID 35 (M): -0.740 ----- ----- -1.385 ----- -0.138 RESID 36 (A): 1.412 ----- ----- -0.766 ----- 0.623 RESID 37 (I): -6.089 ----- ----- 0.284 ----- -0.147 RESID 38 (M): -3.855 ----- ----- -5.008 ----- -0.197 RESID 39 (V): 1.753 ----- ----- -1.997 ----- 0.646 RESID 40 (Q): -3.261 ----- ----- -0.520 ----- -0.215 RESID 42 (P): ----- ----- ----- -1.859 ----- ----- RESID 43 (M): -0.308 ----- ----- -0.311 ----- 0.353 RESID 44 (F): 2.070 ----- ----- -1.124 ----- 0.025 RESID 45 (D): -3.499 ----- ----- -1.978 ----- -0.270 RESID 46 (G): 0.545 ----- ----- -0.717 ----- -0.737 RESID 47 (K): -4.350 ----- ----- -1.425 ----- -0.160 RESID 48 (V): -9.157 ----- ----- -3.047 ----- 0.233 RESID 49 (P): ----- ----- ----- 0.260 ----- ----- RESID 50 (H): 1.225 ----- ----- -0.959 ----- 1.332 RESID 51 (W): -2.931 ----- ----- 0.314 ----- 0.615 RESID 52 (Y): -1.483 ----- ----- -1.333 ----- 0.111 RESID 53 (H): -1.939 ----- ----- 1.445 ----- 0.417 RESID 54 (F): -1.287 ----- ----- 0.972 ----- 0.204 RESID 55 (S): -5.981 ----- ----- -0.463 ----- 0.517 RESID 56 (C): -1.843 ----- ----- 0.517 ----- -1.292 RESID 57 (F): -3.903 ----- ----- -0.675 ----- -0.159 RESID 58 (W): 0.481 ----- ----- -1.654 ----- -1.010 RESID 59 (K): -1.301 ----- ----- -1.125 ----- 0.012 RESID 60 (V): -3.245 ----- ----- -0.990 ----- -0.227 RESID 61 (G): -0.746 ----- ----- 0.834 ----- 0.034 RESID 62 (H): 0.590 ----- ----- -0.284 ----- 0.293 RESID 63 (S): -0.116 ----- ----- -0.706 ----- -0.112 RESID 64 (I): 1.952 ----- ----- -1.247 ----- 0.014 RESID 65 (R): -0.229 ----- ----- -0.331 ----- 0.204 RESID 66 (H): -1.231 ----- ----- -0.962 ----- 1.042 RESID 67 (P): ----- ----- ----- -0.088 ----- ----- RESID 68 (D): -5.601 ----- ----- -1.403 ----- 0.181 RESID 69 (V): 1.348 ----- ----- -0.988 ----- -0.079 RESID 70 (E): -2.263 ----- ----- -0.147 ----- 0.027 RESID 71 (V): -1.881 ----- ----- -0.802 ----- -0.099 RESID 72 (D): 2.773 ----- ----- 0.502 ----- 0.069 RESID 73 (G): -0.560 ----- ----- -1.214 ----- -0.083 RESID 74 (F): -0.617 ----- ----- 0.485 ----- -0.056 RESID 75 (S): -3.530 ----- ----- -0.483 ----- -0.156 RESID 76 (E): -1.133 ----- ----- -0.311 ----- -0.126 RESID 77 (L): -1.691 ----- ----- -0.929 ----- -0.227 RESID 78 (R): -0.742 ----- ----- 0.360 ----- 0.188 RESID 79 (W): -0.162 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.342 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.963 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.147 ----- ----- 0.448 ----- 0.371 RESID 83 (Q): -3.903 ----- ----- -0.549 ----- -0.090 RESID 84 (K): -1.372 ----- ----- -0.717 ----- -0.547 RESID 85 (V): 2.058 ----- ----- -0.602 ----- 0.287 RESID 86 (K): -2.260 ----- ----- 0.065 ----- 0.249 RESID 87 (K): -1.504 ----- ----- -1.147 ----- 0.348 RESID 88 (T): 0.081 ----- ----- 0.196 ----- -0.258 RESID 89 (A): 1.760 ----- ----- -0.107 ----- 0.238 RESID 90 (E): -1.968 ----- ----- -0.312 ----- 0.205 RESID 91 (A): -1.321 ----- ----- -0.468 ----- -0.377 RESID 92 (G): 1.636 ----- ----- 0.494 ----- 0.030 RESID 93 (G): -1.179 ----- ----- -0.442 ----- -0.363 RESID 94 (V): -3.672 ----- ----- -1.364 ----- -0.454 RESID 95 (T): -2.635 ----- ----- 0.823 ----- -0.528 RESID 96 (G): 1.762 ----- ----- 0.442 ----- 0.493 RESID 97 (K): -0.113 ----- ----- -0.128 ----- -0.046 RESID 98 (G): 0.611 ----- ----- 0.141 ----- 0.038 RESID 99 (Q): -0.133 ----- ----- -0.666 ----- -0.360 RESID 100 (D): 1.320 ----- ----- 0.180 ----- 0.276 RESID 101 (G): 2.080 ----- ----- 0.518 ----- 0.239 RESID 102 (I): 2.581 ----- ----- 0.319 ----- -0.260 RESID 103 (G): 2.380 ----- ----- -0.693 ----- 0.722 RESID 104 (S): 0.458 ----- ----- 0.147 ----- 0.052 RESID 105 (K): 1.701 ----- ----- 0.922 ----- 0.691 RESID 106 (A): 0.268 ----- ----- -0.122 ----- -0.275 RESID 107 (E): -4.082 ----- ----- 0.226 ----- -0.233 RESID 108 (K): 2.371 ----- ----- -0.322 ----- 0.072 RESID 109 (T): -5.135 ----- ----- 0.392 ----- -0.155 RESID 110 (L): 0.114 ----- ----- -0.833 ----- 0.667 RESID 111 (G): -1.069 ----- ----- 0.171 ----- -0.042 RESID 112 (D): -3.889 ----- ----- -0.321 ----- 0.414 RESID 113 (F): -2.405 ----- ----- -0.234 ----- -0.360 RESID 114 (A): -0.953 ----- ----- 0.150 ----- -0.414 RESID 115 (A): -4.040 ----- ----- -0.556 ----- 0.078 RESID 116 (E): -6.239 ----- ----- -0.594 ----- 0.347 RESID 117 (Y): -2.841 ----- ----- -0.347 ----- -0.507 RESID 118 (A): -1.764 ----- ----- 0.578 ----- 0.591 RESID 119 (K): -2.284 ----- ----- -0.504 ----- -1.988 RESID 120 (S): 3.881 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.597 ----- ----- 0.155 ----- 1.113 RESID 123 (S): 3.777 ----- ----- -0.293 ----- 1.757 RESID 124 (T): 3.667 ----- ----- -0.152 ----- 0.791 RESID 125 (C): -0.075 ----- ----- -1.394 ----- -0.227 RESID 126 (K): 0.780 ----- ----- -1.355 ----- 0.632 RESID 127 (G): 4.140 ----- ----- -0.486 ----- 1.492 RESID 128 (C): 2.057 ----- ----- 0.771 ----- 0.410 RESID 129 (M): -0.144 ----- ----- -0.107 ----- -0.076 RESID 130 (E): -0.922 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.279 ----- ----- -0.871 ----- 0.011 RESID 132 (I): -2.441 ----- ----- -0.528 ----- 0.149 RESID 133 (E): 1.751 ----- ----- 1.081 ----- 0.160 RESID 134 (K): -1.227 ----- ----- -0.132 ----- -0.325 RESID 135 (G): -1.335 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.680 ----- ----- -1.716 ----- -0.193 RESID 137 (V): -0.442 ----- ----- 0.492 ----- 0.124 RESID 138 (R): -3.112 ----- ----- -0.990 ----- 0.372 RESID 139 (L): -0.145 ----- ----- -0.723 ----- 0.175 RESID 140 (S): 3.115 ----- ----- -2.701 ----- 0.543 RESID 141 (K): -5.882 ----- ----- 0.467 ----- -0.302 RESID 142 (K): 1.719 ----- ----- -2.410 ----- -0.203 RESID 143 (M): -2.892 ----- ----- -0.046 ----- 0.024 RESID 144 (V): -0.937 ----- ----- 0.321 ----- -0.393 RESID 145 (D): 4.092 ----- ----- -1.068 ----- 1.245 RESID 146 (P): ----- -0.093 ----- -0.499 ----- ----- RESID 147 (E): -1.790 ----- ----- -0.434 ----- -0.102 RESID 148 (K): -1.544 ----- ----- -0.506 ----- 0.349 RESID 149 (P): ----- -0.080 ----- 0.353 ----- ----- RESID 150 (Q): 3.870 ----- ----- -0.558 ----- 0.985 RESID 151 (L): -0.233 ----- ----- -1.353 ----- -0.333 RESID 152 (G): -1.302 ----- ----- -0.417 ----- 0.043 RESID 153 (M): 0.030 ----- ----- -0.143 ----- -0.030 RESID 154 (I): -3.502 ----- ----- -0.183 ----- -0.509 RESID 155 (D): -9.325 ----- ----- 1.256 ----- -0.617 RESID 156 (R): -0.681 ----- ----- -0.337 ----- -0.347 RESID 157 (W): -3.526 ----- ----- 0.332 ----- 0.282 RESID 158 (Y): 0.048 ----- ----- -1.476 ----- 0.654 RESID 159 (H): -0.812 ----- ----- 1.893 ----- 1.262 RESID 160 (P): ----- -0.102 ----- 1.409 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.619 ----- 0.593 RESID 162 (C): 0.572 ----- ----- -0.134 ----- -1.034 RESID 163 (F): 2.820 ----- ----- -0.930 ----- 0.017 RESID 164 (V): -3.728 ----- ----- 0.070 ----- -0.127 RESID 165 (K): -1.245 ----- ----- -0.583 ----- -0.451 RESID 166 (N): -0.077 ----- ----- -0.046 ----- -0.247 RESID 167 (R): -0.940 ----- ----- 0.362 ----- -0.387 RESID 168 (E): -1.012 ----- ----- -0.398 ----- -0.131 RESID 169 (E): 2.703 ----- ----- 0.557 ----- -0.068 RESID 170 (L): -0.253 ----- ----- 0.231 ----- 0.096 RESID 171 (G): 0.213 ----- ----- -0.332 ----- 0.018 RESID 172 (F): 2.424 ----- ----- 1.669 ----- -0.057 RESID 173 (R): 1.543 ----- ----- -0.842 ----- -1.657 RESID 174 (P): ----- -0.330 ----- -0.090 ----- ----- RESID 175 (E): -4.300 ----- ----- 0.017 ----- 0.363 RESID 176 (Y): 2.912 ----- ----- -5.790 ----- 0.444 RESID 177 (S): -4.314 ----- ----- -0.639 ----- -1.503 RESID 178 (A): -2.446 ----- ----- -1.400 ----- -0.091 RESID 179 (S): -4.991 ----- ----- -1.062 ----- -0.755 RESID 180 (Q): -1.230 ----- ----- 0.392 ----- 0.324 RESID 181 (L): -1.947 ----- ----- -0.128 ----- 0.162 RESID 182 (K): 3.423 ----- ----- 0.593 ----- 0.371 RESID 183 (G): -0.995 ----- ----- -0.492 ----- 0.223 RESID 184 (F): -0.477 ----- ----- -0.387 ----- -0.020 RESID 185 (S): -6.882 ----- ----- -0.838 ----- -0.447 RESID 186 (L): -1.140 ----- ----- 0.253 ----- 0.014 RESID 187 (L): -1.278 ----- ----- 0.372 ----- -0.149 RESID 188 (A): -1.804 ----- ----- -0.398 ----- 0.350 RESID 189 (T): 1.146 ----- ----- -0.271 ----- 0.314 RESID 190 (E): -1.768 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.690 ----- ----- -0.296 ----- -0.637 RESID 192 (K): 0.819 ----- ----- 0.373 ----- 0.344 RESID 193 (E): -3.880 ----- ----- -0.859 ----- 0.076 RESID 194 (A): -0.711 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.843 ----- ----- -0.588 ----- 0.358 RESID 196 (K): -0.351 ----- ----- -0.158 ----- 0.258 RESID 197 (K): -3.689 ----- ----- -0.928 ----- -0.510 RESID 198 (Q): -1.346 ----- ----- 0.029 ----- -0.376 RESID 199 (L): -4.635 ----- ----- -0.723 ----- -0.263 RESID 200 (P): ----- ----- ----- -0.073 ----- ----- RESID 201 (G): -0.021 ----- ----- -0.700 ----- -0.076 RESID 202 (V): 1.943 ----- ----- 1.178 ----- 0.185 RESID 203 (K): 2.404 ----- ----- 0.239 ----- 0.094 RESID 204 (S): 1.914 ----- ----- 0.047 ----- -0.120 RESID 205 (E): -2.421 ----- ----- -0.343 ----- -0.344 RESID 206 (G): -0.827 ----- ----- -0.203 ----- 0.189 RESID 207 (K): -2.328 ----- ----- -1.254 ----- -0.249 RESID 208 (R): 3.088 ----- ----- 0.529 ----- 0.000 RESID 209 (K): 2.639 ----- ----- 0.616 ----- -0.661 RESID 210 (G): -0.030 ----- ----- 0.271 ----- 0.162 RESID 211 (D): 0.064 ----- ----- 1.337 ----- 0.201 RESID 212 (E): -1.833 ----- ----- -0.134 ----- -0.313 RESID 213 (V): -0.925 ----- ----- -0.099 ----- 0.269 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 199 Average Difference: 0.810 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 4 Average Difference: 0.151 +/- 0.120 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 209 Average Difference: 0.361 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 199 Average Difference: -0.043 +/- 0.526 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.693 -0.644 RESID 4 (S): N 117.200 117.200 118.473 -1.273 RESID 4 (S): CA 58.033 58.033 58.715 -0.682 RESID 4 (S): H 8.517 8.517 8.517 0.000 RESID 5 (S): N 117.200 117.200 119.651 -2.451 RESID 5 (S): CA 57.862 57.862 58.796 -0.934 RESID 5 (S): H 8.360 8.360 8.253 0.107 RESID 6 (D): N 122.367 122.367 127.436 -5.069 RESID 6 (D): CA 53.834 53.834 54.768 -0.934 RESID 6 (D): H 8.319 8.319 8.589 -0.270 RESID 7 (K): N 120.499 120.499 119.069 1.430 RESID 7 (K): CA 55.812 55.812 56.092 -0.280 RESID 7 (K): H 8.147 8.147 7.611 0.536 RESID 8 (L): N 123.053 123.053 120.947 2.106 RESID 8 (L): CA 55.461 55.461 54.772 0.689 RESID 8 (L): H 8.763 8.763 8.565 0.198 RESID 9 (Y): N 110.539 110.539 115.828 -5.289 RESID 9 (Y): CA 53.925 53.925 56.044 -2.119 RESID 9 (Y): H 6.704 6.704 7.447 -0.743 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.749 -0.665 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.657 -1.863 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.776 0.102 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.371 0.024 RESID 13 (Y): N 118.383 118.383 120.282 -1.899 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.362 -1.780 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.667 -0.481 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.009 3.785 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.685 2.293 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.276 -0.096 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.940 0.954 RESID 19 (A): CA 51.704 51.704 52.221 -0.517 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.972 -1.280 RESID 20 (S): CA 56.681 56.681 56.601 0.080 RESID 20 (S): H 8.589 8.589 8.299 0.290 RESID 21 (C): N 125.273 125.273 125.224 0.049 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.721 -0.678 RESID 22 (K): N 128.187 128.187 129.222 -1.035 RESID 22 (K): CA 55.880 55.880 57.600 -1.720 RESID 22 (K): H 8.556 8.556 8.151 0.405 RESID 23 (K): N 121.212 121.212 119.136 2.076 RESID 23 (K): CA 57.076 57.076 58.069 -0.993 RESID 23 (K): H 8.954 8.954 7.881 1.073 RESID 24 (C): N 116.990 116.990 116.889 0.101 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.144 0.015 RESID 25 (S): N 116.069 116.069 113.930 2.139 RESID 25 (S): CA 61.034 61.034 60.217 0.817 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.486 -1.886 RESID 26 (E): CA 55.136 55.136 56.775 -1.639 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.785 0.535 RESID 27 (S): CA 58.834 58.834 58.785 0.049 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.548 3.047 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.012 0.008 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.678 1.068 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.420 0.374 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.082 -0.587 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.340 -0.733 RESID 35 (M): CA 53.003 53.003 54.384 -1.381 RESID 35 (M): H 8.521 8.521 8.651 -0.130 RESID 36 (A): N 123.494 123.494 122.079 1.415 RESID 36 (A): CA 49.299 49.299 50.035 -0.736 RESID 36 (A): H 9.440 9.440 8.804 0.636 RESID 37 (I): N 116.136 116.136 122.168 -6.032 RESID 37 (I): CA 59.805 59.805 59.592 0.213 RESID 37 (I): H 7.849 7.849 7.987 -0.138 RESID 38 (M): N 125.094 125.094 129.338 -4.244 RESID 38 (M): CA 52.292 52.292 56.419 -4.127 RESID 38 (M): H 8.242 8.242 8.488 -0.246 RESID 39 (V): N 121.400 121.400 116.288 5.112 RESID 39 (V): CA 59.383 59.383 59.129 0.254 RESID 39 (V): H 8.523 8.523 8.165 0.358 RESID 40 (Q): N 123.935 123.935 124.592 -0.657 RESID 40 (Q): CA 55.578 55.578 56.327 -0.749 RESID 40 (Q): H 8.402 8.402 8.588 -0.186 RESID 42 (P): CA 62.881 62.881 64.221 -1.340 RESID 43 (M): N 116.094 116.094 117.781 -1.687 RESID 43 (M): CA 55.596 55.596 56.103 -0.507 RESID 43 (M): H 8.014 8.014 7.889 0.125 RESID 44 (F): N 115.285 115.285 113.418 1.867 RESID 44 (F): CA 54.826 54.826 55.870 -1.044 RESID 44 (F): H 7.038 7.038 7.021 0.017 RESID 45 (D): N 118.794 118.794 122.292 -3.498 RESID 45 (D): CA 53.162 53.162 54.972 -1.810 RESID 45 (D): H 8.373 8.373 8.635 -0.262 RESID 46 (G): N 110.990 110.990 110.969 0.021 RESID 46 (G): CA 44.234 44.234 44.668 -0.434 RESID 46 (G): H 7.382 7.382 7.883 -0.501 RESID 47 (K): N 116.894 116.894 121.589 -4.695 RESID 47 (K): CA 54.030 54.030 55.187 -1.157 RESID 47 (K): H 8.049 8.049 8.251 -0.202 RESID 48 (V): N 116.436 116.436 124.670 -8.234 RESID 48 (V): CA 56.703 56.703 59.257 -2.554 RESID 48 (V): H 8.920 8.920 8.669 0.251 RESID 49 (P): CA 61.596 61.596 61.400 0.196 RESID 50 (H): N 124.294 124.294 123.067 1.227 RESID 50 (H): CA 53.907 53.907 55.067 -1.160 RESID 50 (H): H 8.678 8.678 7.612 1.066 RESID 51 (W): N 121.479 121.479 124.428 -2.949 RESID 51 (W): CA 57.129 57.129 56.806 0.323 RESID 51 (W): H 8.756 8.756 8.168 0.588 RESID 52 (Y): N 114.163 114.163 115.654 -1.491 RESID 52 (Y): CA 56.066 56.066 57.389 -1.323 RESID 52 (Y): H 9.313 9.313 9.195 0.118 RESID 53 (H): N 118.763 118.763 120.699 -1.936 RESID 53 (H): CA 59.604 59.604 58.157 1.447 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.322 -1.284 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.958 -5.980 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.583 -1.844 RESID 56 (C): CA 62.790 62.790 62.276 0.514 RESID 56 (C): H 7.016 7.016 8.309 -1.293 RESID 57 (F): N 117.761 117.761 121.665 -3.904 RESID 57 (F): CA 60.929 60.929 61.645 -0.716 RESID 57 (F): H 8.017 8.017 8.142 -0.125 RESID 58 (W): N 114.702 114.702 114.115 0.587 RESID 58 (W): CA 56.453 56.453 57.972 -1.519 RESID 58 (W): H 6.496 6.496 7.512 -1.016 RESID 59 (K): N 117.393 117.393 118.670 -1.277 RESID 59 (K): CA 56.514 56.514 57.668 -1.154 RESID 59 (K): H 7.539 7.539 7.537 0.002 RESID 60 (V): N 114.682 114.682 118.088 -3.406 RESID 60 (V): CA 62.105 62.105 63.183 -1.078 RESID 60 (V): H 7.072 7.072 7.350 -0.278 RESID 61 (G): N 105.827 105.827 106.304 -0.477 RESID 61 (G): CA 45.394 45.394 44.478 0.916 RESID 61 (G): H 7.428 7.428 7.422 0.006 RESID 62 (H): N 119.294 119.294 119.052 0.242 RESID 62 (H): CA 55.540 55.540 55.560 -0.020 RESID 62 (H): H 7.560 7.560 7.260 0.300 RESID 63 (S): N 116.800 116.800 116.991 -0.191 RESID 63 (S): CA 57.052 57.052 57.118 -0.066 RESID 63 (S): H 8.374 8.374 8.521 -0.147 RESID 64 (I): N 125.724 125.724 123.449 2.275 RESID 64 (I): CA 60.192 60.192 61.627 -1.435 RESID 64 (I): H 8.765 8.765 8.776 -0.011 RESID 65 (R): N 126.352 126.352 126.106 0.246 RESID 65 (R): CA 56.787 56.787 56.505 0.281 RESID 65 (R): H 8.989 8.989 8.877 0.112 RESID 66 (H): N 115.852 115.852 117.174 -1.322 RESID 66 (H): CA 51.801 51.801 52.766 -0.965 RESID 66 (H): H 8.828 8.828 7.864 0.964 RESID 67 (P): CA 65.218 65.218 65.312 -0.094 RESID 68 (D): N 110.757 110.757 116.356 -5.599 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.352 0.182 RESID 69 (V): N 114.622 114.622 113.208 1.414 RESID 69 (V): CA 62.228 62.228 63.773 -1.545 RESID 69 (V): H 7.165 7.165 7.188 -0.023 RESID 70 (E): N 115.759 115.759 120.322 -4.563 RESID 70 (E): CA 57.436 57.436 58.057 -0.621 RESID 70 (E): H 7.841 7.841 8.017 -0.176 RESID 71 (V): N 117.015 117.015 118.857 -1.842 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.655 2.777 RESID 72 (D): CA 55.707 55.707 55.195 0.512 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.502 -0.556 RESID 73 (G): CA 44.920 44.920 46.133 -1.213 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.149 -0.616 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.685 -3.531 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.295 -0.308 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.430 0.188 RESID 79 (W): N 124.564 124.564 124.712 -0.148 RESID 79 (W): CA 61.693 61.693 60.925 0.768 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.830 -0.345 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.698 -0.973 RESID 81 (D): CA 56.611 56.611 56.936 -0.325 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.128 2.148 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.640 -3.897 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.772 -0.599 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.024 -1.502 RESID 87 (K): CA 58.507 58.507 59.657 -1.151 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.759 0.258 RESID 88 (T): CA 66.081 66.081 65.711 0.370 RESID 88 (T): H 7.837 7.837 8.110 -0.273 RESID 89 (A): N 123.210 123.210 121.451 1.759 RESID 89 (A): CA 54.197 54.197 54.283 -0.086 RESID 89 (A): H 7.830 7.830 7.604 0.226 RESID 90 (E): N 116.765 116.765 118.154 -1.389 RESID 90 (E): CA 57.866 57.866 58.383 -0.517 RESID 90 (E): H 7.712 7.712 7.497 0.215 RESID 91 (A): N 120.568 120.568 121.782 -1.214 RESID 91 (A): CA 52.512 52.512 52.760 -0.248 RESID 91 (A): H 7.473 7.473 7.940 -0.467 RESID 92 (G): N 106.372 106.372 106.296 0.076 RESID 92 (G): CA 45.200 45.200 44.320 0.880 RESID 92 (G): H 7.896 7.896 8.107 -0.211 RESID 93 (G): N 106.355 106.355 110.006 -3.651 RESID 93 (G): CA 44.404 44.404 45.114 -0.709 RESID 93 (G): H 7.772 7.772 7.884 -0.112 RESID 94 (V): N 118.147 118.147 123.346 -5.199 RESID 94 (V): CA 61.921 61.921 63.938 -2.017 RESID 94 (V): H 7.838 7.838 8.507 -0.669 RESID 95 (T): N 116.905 116.905 120.968 -4.063 RESID 95 (T): CA 61.544 61.544 62.219 -0.675 RESID 95 (T): H 8.147 8.147 8.565 -0.418 RESID 96 (G): N 110.815 110.815 110.475 0.340 RESID 96 (G): CA 44.858 44.858 45.617 -0.759 RESID 96 (G): H 8.318 8.318 8.456 -0.138 RESID 97 (K): N 120.781 120.781 119.628 1.153 RESID 97 (K): CA 55.966 55.966 56.658 -0.692 RESID 97 (K): H 8.245 8.245 8.352 -0.107 RESID 98 (G): N 109.911 109.911 108.292 1.619 RESID 98 (G): CA 45.016 45.016 44.661 0.355 RESID 98 (G): H 8.485 8.485 8.209 0.276 RESID 99 (Q): N 119.745 119.745 118.174 1.571 RESID 99 (Q): CA 55.478 55.478 56.266 -0.788 RESID 99 (Q): H 8.291 8.291 8.046 0.245 RESID 100 (D): N 120.767 120.767 122.064 -1.297 RESID 100 (D): CA 54.258 54.258 53.976 0.282 RESID 100 (D): H 8.372 8.372 8.617 -0.245 RESID 101 (G): N 108.642 108.642 107.582 1.060 RESID 101 (G): CA 45.087 45.087 44.835 0.252 RESID 101 (G): H 8.273 8.273 7.831 0.442 RESID 102 (I): N 119.653 119.653 118.725 0.928 RESID 102 (I): CA 61.114 61.114 60.036 1.078 RESID 102 (I): H 7.990 7.990 8.009 -0.019 RESID 103 (G): N 112.288 112.288 108.695 3.593 RESID 103 (G): CA 44.990 44.990 44.622 0.368 RESID 103 (G): H 8.517 8.517 8.378 0.139 RESID 104 (S): N 115.552 115.552 117.856 -2.304 RESID 104 (S): CA 58.120 58.120 57.301 0.819 RESID 104 (S): H 8.163 8.163 8.420 -0.257 RESID 105 (K): N 122.601 122.601 124.573 -1.972 RESID 105 (K): CA 56.058 56.058 57.172 -1.114 RESID 105 (K): H 8.337 8.337 8.836 -0.499 RESID 106 (A): N 124.219 124.219 121.566 2.653 RESID 106 (A): CA 52.213 52.213 53.442 -1.229 RESID 106 (A): H 8.153 8.153 7.903 0.250 RESID 107 (E): N 119.472 119.472 118.710 0.762 RESID 107 (E): CA 55.794 55.794 55.733 0.061 RESID 107 (E): H 8.239 8.239 8.060 0.179 RESID 108 (K): N 123.677 123.677 123.785 -0.108 RESID 108 (K): CA 56.383 56.383 56.165 0.218 RESID 108 (K): H 8.605 8.605 8.354 0.251 RESID 109 (T): N 115.958 115.958 119.438 -3.480 RESID 109 (T): CA 62.041 62.041 63.112 -1.071 RESID 109 (T): H 8.021 8.021 8.239 -0.218 RESID 110 (L): N 127.056 127.056 128.179 -1.123 RESID 110 (L): CA 54.258 54.258 55.083 -0.825 RESID 110 (L): H 8.920 8.920 8.265 0.655 RESID 111 (G): N 106.863 106.863 108.116 -1.253 RESID 111 (G): CA 45.622 45.622 45.237 0.385 RESID 111 (G): H 8.418 8.418 8.486 -0.068 RESID 112 (D): N 115.365 115.365 117.764 -2.399 RESID 112 (D): CA 53.565 53.565 53.536 0.029 RESID 112 (D): H 8.680 8.680 8.039 0.641 RESID 113 (F): N 115.749 115.749 119.393 -3.644 RESID 113 (F): CA 56.112 56.112 56.395 -0.283 RESID 113 (F): H 7.232 7.232 7.464 -0.232 RESID 114 (A): N 123.603 123.603 124.851 -1.248 RESID 114 (A): CA 50.537 50.537 50.403 0.134 RESID 114 (A): H 8.392 8.392 8.867 -0.475 RESID 115 (A): N 118.473 118.473 122.531 -4.058 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.096 -6.249 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.350 0.345 RESID 117 (Y): N 117.299 117.299 120.141 -2.842 RESID 117 (Y): CA 57.752 57.752 58.100 -0.348 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.351 -1.765 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.628 -0.508 RESID 119 (K): H 6.659 6.659 8.650 -1.991 RESID 120 (S): N 112.350 112.350 108.468 3.882 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.383 0.165 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.383 0.149 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.226 3.768 RESID 123 (S): CA 57.611 57.611 57.915 -0.304 RESID 123 (S): H 9.424 9.424 7.670 1.754 RESID 124 (T): N 118.394 118.394 114.741 3.653 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.899 0.786 RESID 125 (C): N 126.502 126.502 126.592 -0.090 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.619 0.775 RESID 126 (K): CA 55.136 55.136 56.500 -1.364 RESID 126 (K): H 8.638 8.638 8.119 0.519 RESID 127 (G): N 111.594 111.594 107.452 4.142 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.664 1.490 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.988 -0.925 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.895 -0.881 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.672 -2.431 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.190 1.740 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.843 -0.195 RESID 137 (V): N 122.636 122.636 123.090 -0.454 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.585 -3.115 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.769 -0.154 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.617 3.149 RESID 140 (S): CA 54.504 54.504 57.218 -2.714 RESID 140 (S): H 9.278 9.278 8.757 0.521 RESID 141 (K): N 118.714 118.714 124.874 -6.160 RESID 141 (K): CA 54.680 54.680 54.765 -0.085 RESID 141 (K): H 7.840 7.840 8.253 -0.413 RESID 142 (K): N 126.494 126.494 127.490 -0.996 RESID 142 (K): CA 54.522 54.522 57.338 -2.816 RESID 142 (K): H 8.063 8.063 8.318 -0.255 RESID 143 (M): N 119.894 119.894 124.284 -4.390 RESID 143 (M): CA 54.675 54.675 54.847 -0.172 RESID 143 (M): H 8.804 8.804 8.454 0.350 RESID 144 (V): N 122.028 122.028 122.069 -0.041 RESID 144 (V): CA 61.645 61.645 61.363 0.282 RESID 144 (V): H 8.193 8.193 8.620 -0.427 RESID 145 (D): N 131.694 131.694 127.570 4.124 RESID 145 (D): CA 50.326 50.326 51.091 -0.765 RESID 145 (D): H 9.811 9.811 8.636 1.175 RESID 146 (P): HA 4.108 4.108 4.263 -0.155 RESID 146 (P): CA 64.107 64.107 64.522 -0.415 RESID 147 (E): N 115.294 115.294 116.941 -1.647 RESID 147 (E): CA 56.541 56.541 57.240 -0.699 RESID 147 (E): H 8.320 8.320 8.302 0.018 RESID 148 (K): N 117.929 117.929 118.351 -0.422 RESID 148 (K): CA 53.097 53.097 53.311 -0.214 RESID 148 (K): H 7.660 7.660 7.360 0.300 RESID 149 (P): HA 4.233 4.233 4.371 -0.138 RESID 149 (P): CA 64.886 64.886 64.642 0.244 RESID 150 (Q): N 119.531 119.531 115.383 4.148 RESID 150 (Q): CA 56.883 56.883 57.568 -0.685 RESID 150 (Q): H 9.378 9.378 8.415 0.963 RESID 151 (L): N 117.441 117.441 117.318 0.123 RESID 151 (L): CA 54.333 54.333 55.804 -1.471 RESID 151 (L): H 7.142 7.142 7.429 -0.287 RESID 152 (G): N 103.991 103.991 103.976 0.015 RESID 152 (G): CA 44.272 44.272 44.663 -0.391 RESID 152 (G): H 7.441 7.441 7.453 -0.012 RESID 153 (M): N 120.094 120.094 121.594 -1.500 RESID 153 (M): CA 55.456 55.456 55.943 -0.487 RESID 153 (M): H 8.224 8.224 8.303 -0.079 RESID 154 (I): N 121.419 121.419 121.292 0.127 RESID 154 (I): CA 58.867 58.867 59.434 -0.566 RESID 154 (I): H 8.168 8.168 8.437 -0.269 RESID 155 (D): N 118.739 118.739 126.904 -8.165 RESID 155 (D): CA 55.803 55.803 54.615 1.188 RESID 155 (D): H 7.966 7.966 8.604 -0.638 RESID 156 (R): N 123.603 123.603 124.272 -0.669 RESID 156 (R): CA 54.689 54.689 55.062 -0.373 RESID 156 (R): H 7.803 7.803 8.168 -0.365 RESID 157 (W): N 122.394 122.394 125.932 -3.538 RESID 157 (W): CA 56.769 56.769 56.454 0.315 RESID 157 (W): H 8.527 8.527 8.258 0.269 RESID 158 (Y): N 114.400 114.400 114.356 0.044 RESID 158 (Y): CA 56.389 56.389 57.872 -1.483 RESID 158 (Y): H 9.752 9.752 9.103 0.649 RESID 159 (H): N 120.603 120.603 121.418 -0.815 RESID 159 (H): CA 57.330 57.330 55.431 1.899 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.187 -0.091 RESID 160 (P): CA 67.118 67.118 65.700 1.418 RESID 161 (G): N 102.275 102.275 107.724 -5.449 RESID 161 (G): CA 46.543 46.543 47.154 -0.611 RESID 161 (G): H 9.233 9.233 8.635 0.598 RESID 162 (C): N 122.207 122.207 121.627 0.580 RESID 162 (C): CA 62.166 62.166 62.298 -0.132 RESID 162 (C): H 7.172 7.172 8.201 -1.029 RESID 163 (F): N 123.835 123.835 121.007 2.828 RESID 163 (F): CA 60.820 60.820 61.736 -0.916 RESID 163 (F): H 8.659 8.659 8.629 0.030 RESID 164 (V): N 115.858 115.858 119.571 -3.713 RESID 164 (V): CA 66.673 66.673 66.589 0.084 RESID 164 (V): H 8.235 8.235 8.346 -0.111 RESID 165 (K): N 118.473 118.473 119.712 -1.239 RESID 165 (K): CA 58.727 58.727 59.307 -0.580 RESID 165 (K): H 7.511 7.511 7.955 -0.444 RESID 166 (N): N 115.649 115.649 115.703 -0.054 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.409 -0.238 RESID 167 (R): N 119.145 119.145 120.069 -0.924 RESID 167 (R): CA 60.481 60.481 60.096 0.385 RESID 167 (R): H 7.119 7.119 7.495 -0.376 RESID 168 (E): N 118.509 118.509 119.511 -1.002 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.547 -0.123 RESID 169 (E): N 122.739 122.739 120.655 2.084 RESID 169 (E): CA 58.892 58.892 58.637 0.255 RESID 169 (E): H 8.395 8.395 8.474 -0.079 RESID 170 (L): N 115.955 115.955 117.132 -1.177 RESID 170 (L): CA 54.925 54.925 55.128 -0.203 RESID 170 (L): H 7.761 7.761 7.927 -0.166 RESID 171 (G): N 106.618 106.618 106.900 -0.282 RESID 171 (G): CA 45.188 45.188 45.815 -0.627 RESID 171 (G): H 7.734 7.734 7.808 -0.074 RESID 172 (F): N 123.738 123.738 121.318 2.420 RESID 172 (F): CA 57.734 57.734 56.064 1.670 RESID 172 (F): H 8.125 8.125 8.173 -0.048 RESID 173 (R): N 126.794 126.794 125.278 1.516 RESID 173 (R): CA 55.154 55.154 56.026 -0.872 RESID 173 (R): H 5.925 5.925 7.651 -1.726 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.254 -0.091 RESID 175 (E): N 112.619 112.619 117.263 -4.644 RESID 175 (E): CA 56.944 56.944 57.161 -0.217 RESID 175 (E): H 8.966 8.966 8.667 0.299 RESID 176 (Y): N 122.386 122.386 119.643 2.743 RESID 176 (Y): CA 52.993 52.993 58.641 -5.648 RESID 176 (Y): H 7.514 7.514 7.101 0.413 RESID 177 (S): N 112.252 112.252 116.673 -4.421 RESID 177 (S): CA 55.415 55.415 56.042 -0.627 RESID 177 (S): H 8.126 8.126 9.648 -1.522 RESID 178 (A): N 121.897 121.897 124.327 -2.430 RESID 178 (A): CA 53.959 53.959 55.351 -1.392 RESID 178 (A): H 8.449 8.449 8.539 -0.090 RESID 179 (S): N 106.363 106.363 111.072 -4.709 RESID 179 (S): CA 58.892 58.892 59.772 -0.880 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.229 -0.889 RESID 180 (Q): CA 55.953 55.953 55.693 0.260 RESID 180 (Q): H 7.598 7.598 7.305 0.293 RESID 181 (L): N 119.508 119.508 121.456 -1.948 RESID 181 (L): CA 55.136 55.136 55.260 -0.124 RESID 181 (L): H 7.652 7.652 7.490 0.162 RESID 182 (K): N 128.519 128.519 125.110 3.409 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.738 0.350 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.549 -6.896 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.080 -1.281 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.041 -1.789 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.801 1.138 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.252 -1.767 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.297 -0.292 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.139 0.079 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.125 -0.314 RESID 194 (A): H 7.627 7.627 7.696 -0.069 RESID 195 (L): N 118.009 118.009 118.838 -0.829 RESID 195 (L): CA 57.254 57.254 57.832 -0.578 RESID 195 (L): H 8.075 8.075 7.712 0.363 RESID 196 (K): N 118.919 118.919 119.262 -0.343 RESID 196 (K): CA 59.454 59.454 59.606 -0.152 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.005 -0.920 RESID 197 (K): H 7.322 7.322 7.824 -0.502 RESID 198 (Q): N 115.826 115.826 117.165 -1.339 RESID 198 (Q): CA 57.281 57.281 57.237 0.044 RESID 198 (Q): H 7.315 7.315 7.685 -0.370 RESID 199 (L): N 117.828 117.828 122.485 -4.657 RESID 199 (L): CA 51.380 51.380 52.085 -0.705 RESID 199 (L): H 8.025 8.025 8.276 -0.251 RESID 200 (P): CA 63.527 63.527 63.458 0.069 RESID 201 (G): N 108.409 108.409 106.332 2.077 RESID 201 (G): CA 44.297 44.297 44.549 -0.252 RESID 201 (G): H 8.370 8.370 8.046 0.324 RESID 202 (V): N 120.044 120.044 123.740 -3.696 RESID 202 (V): CA 61.298 61.298 61.639 -0.341 RESID 202 (V): H 8.050 8.050 8.126 -0.076 RESID 203 (K): N 124.891 124.891 124.844 0.047 RESID 203 (K): CA 55.636 55.636 56.236 -0.600 RESID 203 (K): H 8.350 8.350 8.460 -0.110 RESID 204 (S): N 117.895 117.895 114.975 2.920 RESID 204 (S): CA 57.849 57.849 57.652 0.197 RESID 204 (S): H 8.375 8.375 7.966 0.408 RESID 205 (E): N 123.136 123.136 120.835 2.301 RESID 205 (E): CA 56.237 56.237 56.742 -0.505 RESID 205 (E): H 8.516 8.516 8.395 0.121 RESID 206 (G): N 109.546 109.546 110.096 -0.550 RESID 206 (G): CA 44.867 44.867 44.479 0.388 RESID 206 (G): H 8.378 8.378 8.426 -0.048 RESID 207 (K): N 120.795 120.795 122.856 -2.061 RESID 207 (K): CA 55.675 55.675 57.193 -1.518 RESID 207 (K): H 8.120 8.120 8.511 -0.391 RESID 208 (R): N 122.719 122.719 121.075 1.644 RESID 208 (R): CA 55.610 55.610 57.182 -1.572 RESID 208 (R): H 8.403 8.403 8.223 0.180 RESID 209 (K): N 122.771 122.771 122.947 -0.176 RESID 209 (K): CA 56.294 56.294 55.584 0.710 RESID 209 (K): H 8.344 8.344 8.133 0.211 RESID 210 (G): N 110.488 110.488 113.360 -2.872 RESID 210 (G): CA 45.060 45.060 45.464 -0.404 RESID 210 (G): H 8.587 8.587 8.720 -0.133 RESID 211 (D): N 120.011 120.011 121.387 -1.376 RESID 211 (D): CA 53.933 53.933 53.579 0.354 RESID 211 (D): H 8.192 8.192 7.980 0.212 RESID 212 (E): N 120.328 120.328 123.400 -3.072 RESID 212 (E): CA 56.435 56.435 56.553 -0.118 RESID 212 (E): H 8.386 8.386 8.559 -0.173 RESID 213 (V): N 119.504 119.504 120.388 -0.884 RESID 213 (V): CA 61.539 61.539 64.493 -2.954 RESID 213 (V): H 8.070 8.070 8.047 0.023 N HA C CA CB H RESID 4 (S): -1.273 ----- ----- -0.682 ----- 0.000 RESID 5 (S): -2.451 ----- ----- -0.934 ----- 0.107 RESID 6 (D): -5.069 ----- ----- -0.934 ----- -0.270 RESID 7 (K): 1.430 ----- ----- -0.280 ----- 0.536 RESID 8 (L): 2.106 ----- ----- 0.689 ----- 0.198 RESID 9 (Y): -5.289 ----- ----- -2.119 ----- -0.743 RESID 10 (R): 0.282 ----- ----- -0.665 ----- -0.531 RESID 11 (V): -1.863 ----- ----- -1.551 ----- 0.102 RESID 12 (E): -4.960 ----- ----- -0.518 ----- 0.024 RESID 13 (Y): -1.899 ----- ----- -0.634 ----- -0.560 RESID 14 (A): -1.780 ----- ----- 0.871 ----- 0.644 RESID 15 (K): -1.795 ----- ----- -0.481 ----- -1.950 RESID 16 (S): 3.785 ----- ----- 0.036 ----- 0.312 RESID 17 (G): 2.293 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.666 ----- ----- -0.096 ----- 0.899 RESID 19 (A): 0.954 ----- ----- -0.517 ----- 0.706 RESID 20 (S): -1.280 ----- ----- 0.080 ----- 0.290 RESID 21 (C): 0.049 ----- ----- -1.774 ----- -0.678 RESID 22 (K): -1.035 ----- ----- -1.720 ----- 0.405 RESID 23 (K): 2.076 ----- ----- -0.993 ----- 1.073 RESID 24 (C): 0.101 ----- ----- 0.930 ----- 0.015 RESID 25 (S): 2.139 ----- ----- 0.817 ----- -0.183 RESID 26 (E): -1.886 ----- ----- -1.639 ----- 0.692 RESID 27 (S): 0.535 ----- ----- 0.049 ----- 0.058 RESID 28 (I): 3.047 ----- ----- -0.493 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.189 ----- 0.423 RESID 31 (D): 0.008 ----- ----- 1.102 ----- 0.216 RESID 32 (S): 1.068 ----- ----- 0.072 ----- 0.136 RESID 33 (L): -2.443 ----- ----- 0.374 ----- 0.097 RESID 34 (R): 0.118 ----- ----- -0.587 ----- 0.481 RESID 35 (M): -0.733 ----- ----- -1.381 ----- -0.130 RESID 36 (A): 1.415 ----- ----- -0.736 ----- 0.636 RESID 37 (I): -6.032 ----- ----- 0.213 ----- -0.138 RESID 38 (M): -4.244 ----- ----- -4.127 ----- -0.246 RESID 39 (V): 5.112 ----- ----- 0.254 ----- 0.358 RESID 40 (Q): -0.657 ----- ----- -0.749 ----- -0.186 RESID 42 (P): ----- ----- ----- -1.340 ----- ----- RESID 43 (M): -1.687 ----- ----- -0.507 ----- 0.125 RESID 44 (F): 1.867 ----- ----- -1.044 ----- 0.017 RESID 45 (D): -3.498 ----- ----- -1.810 ----- -0.262 RESID 46 (G): 0.021 ----- ----- -0.434 ----- -0.501 RESID 47 (K): -4.695 ----- ----- -1.157 ----- -0.202 RESID 48 (V): -8.234 ----- ----- -2.554 ----- 0.251 RESID 49 (P): ----- ----- ----- 0.196 ----- ----- RESID 50 (H): 1.227 ----- ----- -1.160 ----- 1.066 RESID 51 (W): -2.949 ----- ----- 0.323 ----- 0.588 RESID 52 (Y): -1.491 ----- ----- -1.323 ----- 0.118 RESID 53 (H): -1.936 ----- ----- 1.447 ----- 0.418 RESID 54 (F): -1.284 ----- ----- 0.977 ----- 0.207 RESID 55 (S): -5.980 ----- ----- -0.464 ----- 0.518 RESID 56 (C): -1.844 ----- ----- 0.514 ----- -1.293 RESID 57 (F): -3.904 ----- ----- -0.716 ----- -0.125 RESID 58 (W): 0.587 ----- ----- -1.519 ----- -1.016 RESID 59 (K): -1.277 ----- ----- -1.154 ----- 0.002 RESID 60 (V): -3.406 ----- ----- -1.078 ----- -0.278 RESID 61 (G): -0.477 ----- ----- 0.916 ----- 0.006 RESID 62 (H): 0.242 ----- ----- -0.020 ----- 0.300 RESID 63 (S): -0.191 ----- ----- -0.066 ----- -0.147 RESID 64 (I): 2.275 ----- ----- -1.435 ----- -0.011 RESID 65 (R): 0.246 ----- ----- 0.281 ----- 0.112 RESID 66 (H): -1.322 ----- ----- -0.965 ----- 0.964 RESID 67 (P): ----- ----- ----- -0.094 ----- ----- RESID 68 (D): -5.599 ----- ----- -1.405 ----- 0.182 RESID 69 (V): 1.414 ----- ----- -1.545 ----- -0.023 RESID 70 (E): -4.563 ----- ----- -0.621 ----- -0.176 RESID 71 (V): -1.842 ----- ----- -0.801 ----- -0.099 RESID 72 (D): 2.777 ----- ----- 0.512 ----- 0.070 RESID 73 (G): -0.556 ----- ----- -1.213 ----- -0.081 RESID 74 (F): -0.616 ----- ----- 0.486 ----- -0.053 RESID 75 (S): -3.531 ----- ----- -0.482 ----- -0.154 RESID 76 (E): -1.136 ----- ----- -0.308 ----- -0.126 RESID 77 (L): -1.688 ----- ----- -0.928 ----- -0.227 RESID 78 (R): -0.738 ----- ----- 0.359 ----- 0.188 RESID 79 (W): -0.148 ----- ----- 0.768 ----- 0.049 RESID 80 (D): -0.345 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.973 ----- ----- -0.325 ----- -0.487 RESID 82 (Q): 2.148 ----- ----- 0.448 ----- 0.369 RESID 83 (Q): -3.897 ----- ----- -0.547 ----- -0.089 RESID 84 (K): -1.372 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.060 ----- ----- -0.599 ----- 0.289 RESID 86 (K): -2.255 ----- ----- 0.067 ----- 0.249 RESID 87 (K): -1.502 ----- ----- -1.151 ----- 0.347 RESID 88 (T): 0.258 ----- ----- 0.370 ----- -0.273 RESID 89 (A): 1.759 ----- ----- -0.086 ----- 0.226 RESID 90 (E): -1.389 ----- ----- -0.517 ----- 0.215 RESID 91 (A): -1.214 ----- ----- -0.248 ----- -0.467 RESID 92 (G): 0.076 ----- ----- 0.880 ----- -0.211 RESID 93 (G): -3.651 ----- ----- -0.709 ----- -0.112 RESID 94 (V): -5.199 ----- ----- -2.017 ----- -0.669 RESID 95 (T): -4.063 ----- ----- -0.675 ----- -0.418 RESID 96 (G): 0.340 ----- ----- -0.759 ----- -0.138 RESID 97 (K): 1.153 ----- ----- -0.692 ----- -0.107 RESID 98 (G): 1.619 ----- ----- 0.355 ----- 0.276 RESID 99 (Q): 1.571 ----- ----- -0.788 ----- 0.245 RESID 100 (D): -1.297 ----- ----- 0.282 ----- -0.245 RESID 101 (G): 1.060 ----- ----- 0.252 ----- 0.442 RESID 102 (I): 0.928 ----- ----- 1.078 ----- -0.019 RESID 103 (G): 3.593 ----- ----- 0.368 ----- 0.139 RESID 104 (S): -2.304 ----- ----- 0.819 ----- -0.257 RESID 105 (K): -1.972 ----- ----- -1.114 ----- -0.499 RESID 106 (A): 2.653 ----- ----- -1.229 ----- 0.250 RESID 107 (E): 0.762 ----- ----- 0.061 ----- 0.179 RESID 108 (K): -0.108 ----- ----- 0.218 ----- 0.251 RESID 109 (T): -3.480 ----- ----- -1.071 ----- -0.218 RESID 110 (L): -1.123 ----- ----- -0.825 ----- 0.655 RESID 111 (G): -1.253 ----- ----- 0.385 ----- -0.068 RESID 112 (D): -2.399 ----- ----- 0.029 ----- 0.641 RESID 113 (F): -3.644 ----- ----- -0.283 ----- -0.232 RESID 114 (A): -1.248 ----- ----- 0.134 ----- -0.475 RESID 115 (A): -4.058 ----- ----- -0.555 ----- 0.073 RESID 116 (E): -6.249 ----- ----- -0.595 ----- 0.345 RESID 117 (Y): -2.842 ----- ----- -0.348 ----- -0.508 RESID 118 (A): -1.765 ----- ----- 0.581 ----- 0.590 RESID 119 (K): -2.288 ----- ----- -0.508 ----- -1.991 RESID 120 (S): 3.882 ----- ----- -0.286 ----- 0.165 RESID 122 (R): -4.599 ----- ----- 0.149 ----- 1.112 RESID 123 (S): 3.768 ----- ----- -0.304 ----- 1.754 RESID 124 (T): 3.653 ----- ----- -0.156 ----- 0.786 RESID 125 (C): -0.090 ----- ----- -1.400 ----- -0.230 RESID 126 (K): 0.775 ----- ----- -1.364 ----- 0.519 RESID 127 (G): 4.142 ----- ----- -0.487 ----- 1.490 RESID 128 (C): 2.059 ----- ----- 0.769 ----- 0.409 RESID 129 (M): -0.141 ----- ----- -0.109 ----- -0.077 RESID 130 (E): -0.925 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.280 ----- ----- -0.881 ----- 0.010 RESID 132 (I): -2.431 ----- ----- -0.527 ----- 0.148 RESID 133 (E): 1.740 ----- ----- 1.080 ----- 0.158 RESID 134 (K): -1.221 ----- ----- -0.131 ----- -0.325 RESID 135 (G): -1.334 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.683 ----- ----- -1.712 ----- -0.195 RESID 137 (V): -0.454 ----- ----- 0.487 ----- 0.124 RESID 138 (R): -3.115 ----- ----- -0.991 ----- 0.373 RESID 139 (L): -0.154 ----- ----- -0.723 ----- 0.176 RESID 140 (S): 3.149 ----- ----- -2.714 ----- 0.521 RESID 141 (K): -6.160 ----- ----- -0.085 ----- -0.413 RESID 142 (K): -0.996 ----- ----- -2.816 ----- -0.255 RESID 143 (M): -4.390 ----- ----- -0.172 ----- 0.350 RESID 144 (V): -0.041 ----- ----- 0.282 ----- -0.427 RESID 145 (D): 4.124 ----- ----- -0.765 ----- 1.175 RESID 146 (P): ----- -0.155 ----- -0.415 ----- ----- RESID 147 (E): -1.647 ----- ----- -0.699 ----- 0.018 RESID 148 (K): -0.422 ----- ----- -0.214 ----- 0.300 RESID 149 (P): ----- -0.138 ----- 0.244 ----- ----- RESID 150 (Q): 4.148 ----- ----- -0.685 ----- 0.963 RESID 151 (L): 0.123 ----- ----- -1.471 ----- -0.287 RESID 152 (G): 0.015 ----- ----- -0.391 ----- -0.012 RESID 153 (M): -1.500 ----- ----- -0.487 ----- -0.079 RESID 154 (I): 0.127 ----- ----- -0.566 ----- -0.269 RESID 155 (D): -8.165 ----- ----- 1.188 ----- -0.638 RESID 156 (R): -0.669 ----- ----- -0.373 ----- -0.365 RESID 157 (W): -3.538 ----- ----- 0.315 ----- 0.269 RESID 158 (Y): 0.044 ----- ----- -1.483 ----- 0.649 RESID 159 (H): -0.815 ----- ----- 1.899 ----- 1.263 RESID 160 (P): ----- -0.091 ----- 1.418 ----- ----- RESID 161 (G): -5.449 ----- ----- -0.611 ----- 0.598 RESID 162 (C): 0.580 ----- ----- -0.132 ----- -1.029 RESID 163 (F): 2.828 ----- ----- -0.916 ----- 0.030 RESID 164 (V): -3.713 ----- ----- 0.084 ----- -0.111 RESID 165 (K): -1.239 ----- ----- -0.580 ----- -0.444 RESID 166 (N): -0.054 ----- ----- -0.042 ----- -0.238 RESID 167 (R): -0.924 ----- ----- 0.385 ----- -0.376 RESID 168 (E): -1.002 ----- ----- -0.397 ----- -0.123 RESID 169 (E): 2.084 ----- ----- 0.255 ----- -0.079 RESID 170 (L): -1.177 ----- ----- -0.203 ----- -0.166 RESID 171 (G): -0.282 ----- ----- -0.627 ----- -0.074 RESID 172 (F): 2.420 ----- ----- 1.670 ----- -0.048 RESID 173 (R): 1.516 ----- ----- -0.872 ----- -1.726 RESID 174 (P): ----- -0.332 ----- -0.091 ----- ----- RESID 175 (E): -4.644 ----- ----- -0.217 ----- 0.299 RESID 176 (Y): 2.743 ----- ----- -5.648 ----- 0.413 RESID 177 (S): -4.421 ----- ----- -0.627 ----- -1.522 RESID 178 (A): -2.430 ----- ----- -1.392 ----- -0.090 RESID 179 (S): -4.709 ----- ----- -0.880 ----- -0.765 RESID 180 (Q): -0.889 ----- ----- 0.260 ----- 0.293 RESID 181 (L): -1.948 ----- ----- -0.124 ----- 0.162 RESID 182 (K): 3.409 ----- ----- 0.592 ----- 0.350 RESID 183 (G): -0.999 ----- ----- -0.490 ----- 0.221 RESID 184 (F): -0.475 ----- ----- -0.376 ----- -0.020 RESID 185 (S): -6.896 ----- ----- -0.833 ----- -0.446 RESID 186 (L): -1.149 ----- ----- 0.257 ----- 0.015 RESID 187 (L): -1.281 ----- ----- 0.373 ----- -0.149 RESID 188 (A): -1.789 ----- ----- -0.395 ----- 0.351 RESID 189 (T): 1.138 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.767 ----- ----- -0.348 ----- 0.853 RESID 191 (D): -0.694 ----- ----- -0.292 ----- -0.634 RESID 192 (K): 0.821 ----- ----- 0.376 ----- 0.345 RESID 193 (E): -3.880 ----- ----- -0.861 ----- 0.079 RESID 194 (A): -0.701 ----- ----- -0.314 ----- -0.069 RESID 195 (L): -0.829 ----- ----- -0.578 ----- 0.363 RESID 196 (K): -0.343 ----- ----- -0.152 ----- 0.264 RESID 197 (K): -3.689 ----- ----- -0.920 ----- -0.502 RESID 198 (Q): -1.339 ----- ----- 0.044 ----- -0.370 RESID 199 (L): -4.657 ----- ----- -0.705 ----- -0.251 RESID 200 (P): ----- ----- ----- 0.069 ----- ----- RESID 201 (G): 2.077 ----- ----- -0.252 ----- 0.324 RESID 202 (V): -3.696 ----- ----- -0.341 ----- -0.076 RESID 203 (K): 0.047 ----- ----- -0.600 ----- -0.110 RESID 204 (S): 2.920 ----- ----- 0.197 ----- 0.408 RESID 205 (E): 2.301 ----- ----- -0.505 ----- 0.121 RESID 206 (G): -0.550 ----- ----- 0.388 ----- -0.048 RESID 207 (K): -2.061 ----- ----- -1.518 ----- -0.391 RESID 208 (R): 1.644 ----- ----- -1.572 ----- 0.180 RESID 209 (K): -0.176 ----- ----- 0.710 ----- 0.211 RESID 210 (G): -2.872 ----- ----- -0.404 ----- -0.133 RESID 211 (D): -1.376 ----- ----- 0.354 ----- 0.212 RESID 212 (E): -3.072 ----- ----- -0.118 ----- -0.173 RESID 213 (V): -0.884 ----- ----- -2.954 ----- 0.023 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 199 Average Difference: 0.933 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 4 Average Difference: 0.179 +/- 0.105 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: 1.001 ppm Count: 209 Average Difference: 0.414 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 199 Average Difference: -0.037 +/- 0.515 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.595 0.454 RESID 4 (S): N 117.200 117.200 114.611 2.589 RESID 4 (S): CA 58.033 58.033 57.696 0.337 RESID 4 (S): H 8.517 8.517 8.360 0.157 RESID 5 (S): N 117.200 117.200 116.010 1.190 RESID 5 (S): CA 57.862 57.862 58.488 -0.626 RESID 5 (S): H 8.360 8.360 8.454 -0.094 RESID 6 (D): N 122.367 122.367 119.741 2.626 RESID 6 (D): CA 53.834 53.834 53.702 0.132 RESID 6 (D): H 8.319 8.319 8.344 -0.025 RESID 7 (K): N 120.499 120.499 120.269 0.230 RESID 7 (K): CA 55.812 55.812 56.240 -0.428 RESID 7 (K): H 8.147 8.147 7.820 0.327 RESID 8 (L): N 123.053 123.053 120.960 2.093 RESID 8 (L): CA 55.461 55.461 55.336 0.125 RESID 8 (L): H 8.763 8.763 8.597 0.166 RESID 9 (Y): N 110.539 110.539 115.917 -5.378 RESID 9 (Y): CA 53.925 53.925 56.228 -2.303 RESID 9 (Y): H 6.704 6.704 7.441 -0.737 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.749 -0.665 RESID 10 (R): H 8.290 8.290 8.822 -0.532 RESID 11 (V): N 122.794 122.794 124.659 -1.865 RESID 11 (V): CA 58.094 58.094 59.636 -1.542 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.214 -4.947 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.365 0.030 RESID 13 (Y): N 118.383 118.383 120.279 -1.896 RESID 13 (Y): CA 56.812 56.812 57.442 -0.630 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.347 -1.765 RESID 14 (A): CA 53.921 53.921 53.048 0.873 RESID 14 (A): H 9.433 9.433 8.785 0.648 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.666 -0.480 RESID 15 (K): H 6.651 6.651 8.597 -1.946 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.378 0.314 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.016 0.114 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.276 -0.096 RESID 18 (R): H 8.473 8.473 7.575 0.898 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.212 -0.508 RESID 19 (A): H 8.773 8.773 8.064 0.709 RESID 20 (S): N 116.692 116.692 117.961 -1.269 RESID 20 (S): CA 56.681 56.681 56.601 0.080 RESID 20 (S): H 8.589 8.589 8.295 0.294 RESID 21 (C): N 125.273 125.273 125.223 0.050 RESID 21 (C): CA 57.694 57.694 59.462 -1.768 RESID 21 (C): H 8.043 8.043 8.714 -0.671 RESID 22 (K): N 128.187 128.187 129.210 -1.023 RESID 22 (K): CA 55.880 55.880 57.595 -1.715 RESID 22 (K): H 8.556 8.556 8.142 0.414 RESID 23 (K): N 121.212 121.212 119.142 2.070 RESID 23 (K): CA 57.076 57.076 58.081 -1.005 RESID 23 (K): H 8.954 8.954 7.882 1.072 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.147 0.012 RESID 25 (S): N 116.069 116.069 113.928 2.141 RESID 25 (S): CA 61.034 61.034 60.216 0.818 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.476 -1.876 RESID 26 (E): CA 55.136 55.136 56.766 -1.630 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.779 0.541 RESID 27 (S): CA 58.834 58.834 58.788 0.047 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.555 3.040 RESID 28 (I): CA 58.173 58.173 58.664 -0.492 RESID 28 (I): H 8.420 8.420 9.036 -0.616 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.413 1.650 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.267 1.107 RESID 31 (D): H 9.131 9.131 8.912 0.219 RESID 32 (S): N 115.746 115.746 114.680 1.066 RESID 32 (S): CA 58.427 58.427 58.352 0.075 RESID 32 (S): H 7.906 7.906 7.767 0.139 RESID 33 (L): N 123.097 123.097 125.535 -2.438 RESID 33 (L): CA 55.794 55.794 55.414 0.379 RESID 33 (L): H 8.808 8.808 8.708 0.100 RESID 34 (R): N 124.588 124.588 124.455 0.133 RESID 34 (R): CA 53.495 53.495 54.072 -0.577 RESID 34 (R): H 9.076 9.076 8.587 0.489 RESID 35 (M): N 118.607 118.607 119.320 -0.713 RESID 35 (M): CA 53.003 53.003 54.363 -1.360 RESID 35 (M): H 8.521 8.521 8.629 -0.108 RESID 36 (A): N 123.494 123.494 122.049 1.445 RESID 36 (A): CA 49.299 49.299 50.034 -0.735 RESID 36 (A): H 9.440 9.440 8.802 0.638 RESID 37 (I): N 116.136 116.136 122.096 -5.960 RESID 37 (I): CA 59.805 59.805 59.611 0.194 RESID 37 (I): H 7.849 7.849 7.981 -0.132 RESID 38 (M): N 125.094 125.094 129.037 -3.943 RESID 38 (M): CA 52.292 52.292 56.099 -3.807 RESID 38 (M): H 8.242 8.242 8.523 -0.281 RESID 39 (V): N 121.400 121.400 117.551 3.849 RESID 39 (V): CA 59.383 59.383 61.222 -1.839 RESID 39 (V): H 8.523 8.523 7.598 0.925 RESID 40 (Q): N 123.935 123.935 126.020 -2.085 RESID 40 (Q): CA 55.578 55.578 56.039 -0.462 RESID 40 (Q): H 8.402 8.402 8.588 -0.186 RESID 42 (P): CA 62.881 62.881 64.453 -1.572 RESID 43 (M): N 116.094 116.094 116.078 0.016 RESID 43 (M): CA 55.596 55.596 55.544 0.052 RESID 43 (M): H 8.014 8.014 7.812 0.202 RESID 44 (F): N 115.285 115.285 113.698 1.587 RESID 44 (F): CA 54.826 54.826 55.656 -0.830 RESID 44 (F): H 7.038 7.038 7.029 0.009 RESID 45 (D): N 118.794 118.794 122.737 -3.943 RESID 45 (D): CA 53.162 53.162 55.351 -2.189 RESID 45 (D): H 8.373 8.373 8.542 -0.169 RESID 46 (G): N 110.990 110.990 110.402 0.588 RESID 46 (G): CA 44.234 44.234 44.834 -0.600 RESID 46 (G): H 7.382 7.382 8.169 -0.787 RESID 47 (K): N 116.894 116.894 121.527 -4.633 RESID 47 (K): CA 54.030 54.030 55.591 -1.561 RESID 47 (K): H 8.049 8.049 8.438 -0.389 RESID 48 (V): N 116.436 116.436 125.468 -9.032 RESID 48 (V): CA 56.703 56.703 59.078 -2.376 RESID 48 (V): H 8.920 8.920 8.610 0.310 RESID 49 (P): CA 61.596 61.596 61.400 0.196 RESID 50 (H): N 124.294 124.294 123.045 1.249 RESID 50 (H): CA 53.907 53.907 55.097 -1.190 RESID 50 (H): H 8.678 8.678 7.614 1.064 RESID 51 (W): N 121.479 121.479 124.415 -2.936 RESID 51 (W): CA 57.129 57.129 56.787 0.342 RESID 51 (W): H 8.756 8.756 8.159 0.597 RESID 52 (Y): N 114.163 114.163 115.612 -1.449 RESID 52 (Y): CA 56.066 56.066 57.367 -1.301 RESID 52 (Y): H 9.313 9.313 9.163 0.150 RESID 53 (H): N 118.763 118.763 120.686 -1.923 RESID 53 (H): CA 59.604 59.604 58.140 1.464 RESID 53 (H): H 8.838 8.838 8.411 0.427 RESID 54 (F): N 123.038 123.038 124.310 -1.272 RESID 54 (F): CA 63.458 63.458 62.470 0.988 RESID 54 (F): H 8.501 8.501 8.287 0.214 RESID 55 (S): N 108.978 108.978 114.956 -5.978 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.649 0.521 RESID 56 (C): N 119.739 119.739 121.583 -1.844 RESID 56 (C): CA 62.790 62.790 62.281 0.509 RESID 56 (C): H 7.016 7.016 8.307 -1.291 RESID 57 (F): N 117.761 117.761 121.661 -3.900 RESID 57 (F): CA 60.929 60.929 61.626 -0.697 RESID 57 (F): H 8.017 8.017 8.132 -0.115 RESID 58 (W): N 114.702 114.702 114.120 0.582 RESID 58 (W): CA 56.453 56.453 58.014 -1.561 RESID 58 (W): H 6.496 6.496 7.520 -1.024 RESID 59 (K): N 117.393 117.393 118.733 -1.340 RESID 59 (K): CA 56.514 56.514 57.697 -1.183 RESID 59 (K): H 7.539 7.539 7.576 -0.037 RESID 60 (V): N 114.682 114.682 118.074 -3.392 RESID 60 (V): CA 62.105 62.105 63.252 -1.147 RESID 60 (V): H 7.072 7.072 7.456 -0.384 RESID 61 (G): N 105.827 105.827 106.774 -0.947 RESID 61 (G): CA 45.394 45.394 44.579 0.815 RESID 61 (G): H 7.428 7.428 7.480 -0.052 RESID 62 (H): N 119.294 119.294 121.467 -2.173 RESID 62 (H): CA 55.540 55.540 56.984 -1.444 RESID 62 (H): H 7.560 7.560 7.358 0.202 RESID 63 (S): N 116.800 116.800 117.943 -1.143 RESID 63 (S): CA 57.052 57.052 57.503 -0.451 RESID 63 (S): H 8.374 8.374 8.620 -0.246 RESID 64 (I): N 125.724 125.724 122.122 3.602 RESID 64 (I): CA 60.192 60.192 61.113 -0.921 RESID 64 (I): H 8.765 8.765 8.765 -0.000 RESID 65 (R): N 126.352 126.352 127.932 -1.580 RESID 65 (R): CA 56.787 56.787 56.983 -0.196 RESID 65 (R): H 8.989 8.989 8.895 0.094 RESID 66 (H): N 115.852 115.852 117.037 -1.185 RESID 66 (H): CA 51.801 51.801 52.512 -0.711 RESID 66 (H): H 8.828 8.828 7.914 0.914 RESID 67 (P): CA 65.218 65.218 65.313 -0.095 RESID 68 (D): N 110.757 110.757 116.336 -5.579 RESID 68 (D): CA 54.924 54.924 56.334 -1.409 RESID 68 (D): H 8.534 8.534 8.355 0.179 RESID 69 (V): N 114.622 114.622 113.499 1.123 RESID 69 (V): CA 62.228 62.228 63.568 -1.339 RESID 69 (V): H 7.165 7.165 7.240 -0.075 RESID 70 (E): N 115.759 115.759 120.468 -4.709 RESID 70 (E): CA 57.436 57.436 57.873 -0.438 RESID 70 (E): H 7.841 7.841 8.025 -0.184 RESID 71 (V): N 117.015 117.015 118.861 -1.846 RESID 71 (V): CA 60.245 60.245 61.054 -0.809 RESID 71 (V): H 7.807 7.807 7.914 -0.107 RESID 72 (D): N 131.432 131.432 128.660 2.772 RESID 72 (D): CA 55.707 55.707 55.203 0.504 RESID 72 (D): H 9.015 9.015 8.952 0.063 RESID 73 (G): N 112.946 112.946 113.516 -0.570 RESID 73 (G): CA 44.920 44.920 46.132 -1.212 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.152 -0.619 RESID 74 (F): CA 62.193 62.193 61.710 0.483 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.681 -3.527 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.755 -0.926 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.713 -0.149 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.822 -0.337 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.138 2.138 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.637 -3.894 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.419 -1.367 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.123 -0.543 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.169 0.291 RESID 86 (K): N 118.221 118.221 120.465 -2.244 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.029 0.251 RESID 87 (K): N 117.522 117.522 119.020 -1.498 RESID 87 (K): CA 58.507 58.507 59.651 -1.144 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.480 0.537 RESID 88 (T): CA 66.081 66.081 65.983 0.098 RESID 88 (T): H 7.837 7.837 8.133 -0.296 RESID 89 (A): N 123.210 123.210 121.204 2.006 RESID 89 (A): CA 54.197 54.197 54.282 -0.085 RESID 89 (A): H 7.830 7.830 7.593 0.237 RESID 90 (E): N 116.765 116.765 118.958 -2.193 RESID 90 (E): CA 57.866 57.866 58.124 -0.258 RESID 90 (E): H 7.712 7.712 7.500 0.212 RESID 91 (A): N 120.568 120.568 120.561 0.007 RESID 91 (A): CA 52.512 52.512 53.292 -0.780 RESID 91 (A): H 7.473 7.473 7.774 -0.301 RESID 92 (G): N 106.372 106.372 106.330 0.042 RESID 92 (G): CA 45.200 45.200 44.828 0.372 RESID 92 (G): H 7.896 7.896 8.607 -0.711 RESID 93 (G): N 106.355 106.355 108.051 -1.696 RESID 93 (G): CA 44.404 44.404 45.359 -0.955 RESID 93 (G): H 7.772 7.772 7.826 -0.054 RESID 94 (V): N 118.147 118.147 123.088 -4.941 RESID 94 (V): CA 61.921 61.921 62.014 -0.093 RESID 94 (V): H 7.838 7.838 8.021 -0.183 RESID 95 (T): N 116.905 116.905 119.479 -2.574 RESID 95 (T): CA 61.544 61.544 60.736 0.808 RESID 95 (T): H 8.147 8.147 8.296 -0.149 RESID 96 (G): N 110.815 110.815 108.392 2.423 RESID 96 (G): CA 44.858 44.858 44.380 0.478 RESID 96 (G): H 8.318 8.318 8.266 0.052 RESID 97 (K): N 120.781 120.781 119.161 1.620 RESID 97 (K): CA 55.966 55.966 56.479 -0.513 RESID 97 (K): H 8.245 8.245 8.459 -0.214 RESID 98 (G): N 109.911 109.911 109.491 0.420 RESID 98 (G): CA 45.016 45.016 45.213 -0.197 RESID 98 (G): H 8.485 8.485 8.252 0.233 RESID 99 (Q): N 119.745 119.745 121.992 -2.247 RESID 99 (Q): CA 55.478 55.478 54.960 0.518 RESID 99 (Q): H 8.291 8.291 8.268 0.023 RESID 100 (D): N 120.767 120.767 118.073 2.694 RESID 100 (D): CA 54.258 54.258 53.304 0.954 RESID 100 (D): H 8.372 8.372 8.255 0.117 RESID 101 (G): N 108.642 108.642 107.996 0.646 RESID 101 (G): CA 45.087 45.087 45.275 -0.188 RESID 101 (G): H 8.273 8.273 8.826 -0.553 RESID 102 (I): N 119.653 119.653 117.694 1.959 RESID 102 (I): CA 61.114 61.114 59.341 1.773 RESID 102 (I): H 7.990 7.990 8.273 -0.283 RESID 103 (G): N 112.288 112.288 109.407 2.881 RESID 103 (G): CA 44.990 44.990 44.535 0.456 RESID 103 (G): H 8.517 8.517 7.825 0.692 RESID 104 (S): N 115.552 115.552 113.799 1.753 RESID 104 (S): CA 58.120 58.120 58.056 0.064 RESID 104 (S): H 8.163 8.163 8.067 0.096 RESID 105 (K): N 122.601 122.601 121.472 1.129 RESID 105 (K): CA 56.058 56.058 55.762 0.296 RESID 105 (K): H 8.337 8.337 7.584 0.753 RESID 106 (A): N 124.219 124.219 123.416 0.803 RESID 106 (A): CA 52.213 52.213 53.400 -1.187 RESID 106 (A): H 8.153 8.153 8.395 -0.242 RESID 107 (E): N 119.472 119.472 118.755 0.717 RESID 107 (E): CA 55.794 55.794 56.287 -0.493 RESID 107 (E): H 8.239 8.239 8.413 -0.174 RESID 108 (K): N 123.677 123.677 123.749 -0.072 RESID 108 (K): CA 56.383 56.383 56.314 0.069 RESID 108 (K): H 8.605 8.605 8.246 0.359 RESID 109 (T): N 115.958 115.958 114.499 1.459 RESID 109 (T): CA 62.041 62.041 60.452 1.589 RESID 109 (T): H 8.021 8.021 7.887 0.134 RESID 110 (L): N 127.056 127.056 126.885 0.171 RESID 110 (L): CA 54.258 54.258 55.486 -1.228 RESID 110 (L): H 8.920 8.920 8.282 0.638 RESID 111 (G): N 106.863 106.863 108.375 -1.512 RESID 111 (G): CA 45.622 45.622 45.410 0.212 RESID 111 (G): H 8.418 8.418 8.542 -0.124 RESID 112 (D): N 115.365 115.365 118.827 -3.462 RESID 112 (D): CA 53.565 53.565 54.069 -0.504 RESID 112 (D): H 8.680 8.680 8.275 0.405 RESID 113 (F): N 115.749 115.749 117.879 -2.130 RESID 113 (F): CA 56.112 56.112 56.325 -0.213 RESID 113 (F): H 7.232 7.232 7.579 -0.347 RESID 114 (A): N 123.603 123.603 124.522 -0.919 RESID 114 (A): CA 50.537 50.537 50.388 0.149 RESID 114 (A): H 8.392 8.392 8.792 -0.400 RESID 115 (A): N 118.473 118.473 122.519 -4.046 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.089 -6.242 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.345 0.350 RESID 117 (Y): N 117.299 117.299 120.135 -2.836 RESID 117 (Y): CA 57.752 57.752 58.094 -0.343 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.328 -1.742 RESID 118 (A): CA 53.372 53.372 52.786 0.586 RESID 118 (A): H 9.290 9.290 8.694 0.596 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.644 -1.985 RESID 120 (S): N 112.350 112.350 108.471 3.879 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.374 0.158 RESID 122 (R): H 8.653 8.653 7.537 1.116 RESID 123 (S): N 119.994 119.994 116.221 3.773 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.731 3.663 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.571 -0.069 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.615 0.779 RESID 126 (K): CA 55.136 55.136 56.496 -1.360 RESID 126 (K): H 8.638 8.638 8.008 0.630 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.017 -0.483 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.690 0.413 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.745 -3.273 RESID 131 (K): CA 56.014 56.014 56.886 -0.873 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.685 -2.444 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.192 1.738 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.795 0.015 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.839 -0.190 RESID 137 (V): N 122.636 122.636 123.083 -0.447 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.590 -3.120 RESID 138 (R): CA 53.214 53.214 54.200 -0.987 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.755 -0.140 RESID 139 (L): CA 52.424 52.424 53.142 -0.718 RESID 139 (L): H 9.080 9.080 8.898 0.182 RESID 140 (S): N 115.766 115.766 112.582 3.184 RESID 140 (S): CA 54.504 54.504 57.170 -2.666 RESID 140 (S): H 9.278 9.278 8.719 0.559 RESID 141 (K): N 118.714 118.714 124.645 -5.931 RESID 141 (K): CA 54.680 54.680 54.361 0.319 RESID 141 (K): H 7.840 7.840 8.111 -0.271 RESID 142 (K): N 126.494 126.494 126.165 0.329 RESID 142 (K): CA 54.522 54.522 57.521 -2.999 RESID 142 (K): H 8.063 8.063 8.208 -0.145 RESID 143 (M): N 119.894 119.894 123.119 -3.225 RESID 143 (M): CA 54.675 54.675 55.132 -0.457 RESID 143 (M): H 8.804 8.804 8.621 0.183 RESID 144 (V): N 122.028 122.028 122.100 -0.072 RESID 144 (V): CA 61.645 61.645 60.004 1.641 RESID 144 (V): H 8.193 8.193 8.315 -0.122 RESID 145 (D): N 131.694 131.694 127.998 3.696 RESID 145 (D): CA 50.326 50.326 51.570 -1.244 RESID 145 (D): H 9.811 9.811 8.619 1.192 RESID 146 (P): HA 4.108 4.108 4.288 -0.180 RESID 146 (P): CA 64.107 64.107 64.431 -0.324 RESID 147 (E): N 115.294 115.294 116.547 -1.253 RESID 147 (E): CA 56.541 56.541 57.142 -0.601 RESID 147 (E): H 8.320 8.320 8.386 -0.066 RESID 148 (K): N 117.929 117.929 119.337 -1.408 RESID 148 (K): CA 53.097 53.097 53.963 -0.866 RESID 148 (K): H 7.660 7.660 7.299 0.361 RESID 149 (P): HA 4.233 4.233 4.343 -0.110 RESID 149 (P): CA 64.886 64.886 64.686 0.200 RESID 150 (Q): N 119.531 119.531 115.397 4.134 RESID 150 (Q): CA 56.883 56.883 57.511 -0.628 RESID 150 (Q): H 9.378 9.378 8.332 1.046 RESID 151 (L): N 117.441 117.441 117.907 -0.466 RESID 151 (L): CA 54.333 54.333 55.497 -1.164 RESID 151 (L): H 7.142 7.142 7.497 -0.355 RESID 152 (G): N 103.991 103.991 105.246 -1.255 RESID 152 (G): CA 44.272 44.272 44.722 -0.450 RESID 152 (G): H 7.441 7.441 7.447 -0.006 RESID 153 (M): N 120.094 120.094 120.528 -0.434 RESID 153 (M): CA 55.456 55.456 56.044 -0.587 RESID 153 (M): H 8.224 8.224 8.274 -0.050 RESID 154 (I): N 121.419 121.419 125.404 -3.985 RESID 154 (I): CA 58.867 58.867 59.194 -0.327 RESID 154 (I): H 8.168 8.168 8.772 -0.604 RESID 155 (D): N 118.739 118.739 128.119 -9.380 RESID 155 (D): CA 55.803 55.803 54.525 1.278 RESID 155 (D): H 7.966 7.966 8.579 -0.613 RESID 156 (R): N 123.603 123.603 124.294 -0.691 RESID 156 (R): CA 54.689 54.689 55.018 -0.329 RESID 156 (R): H 7.803 7.803 8.142 -0.339 RESID 157 (W): N 122.394 122.394 125.922 -3.528 RESID 157 (W): CA 56.769 56.769 56.439 0.330 RESID 157 (W): H 8.527 8.527 8.241 0.286 RESID 158 (Y): N 114.400 114.400 114.351 0.049 RESID 158 (Y): CA 56.389 56.389 57.865 -1.476 RESID 158 (Y): H 9.752 9.752 9.090 0.662 RESID 159 (H): N 120.603 120.603 121.424 -0.821 RESID 159 (H): CA 57.330 57.330 55.431 1.899 RESID 159 (H): H 9.511 9.511 8.246 1.265 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.731 -5.456 RESID 161 (G): CA 46.543 46.543 47.158 -0.615 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.628 0.579 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.020 2.815 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.577 -3.719 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.360 -0.125 RESID 165 (K): N 118.473 118.473 119.727 -1.254 RESID 165 (K): CA 58.727 58.727 59.313 -0.586 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.704 -0.055 RESID 166 (N): CA 52.635 52.635 52.687 -0.052 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.088 -0.943 RESID 167 (R): CA 60.481 60.481 60.128 0.353 RESID 167 (R): H 7.119 7.119 7.511 -0.392 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.503 -0.400 RESID 168 (E): H 8.424 8.424 8.558 -0.134 RESID 169 (E): N 122.739 122.739 119.947 2.792 RESID 169 (E): CA 58.892 58.892 58.319 0.573 RESID 169 (E): H 8.395 8.395 8.442 -0.047 RESID 170 (L): N 115.955 115.955 116.021 -0.066 RESID 170 (L): CA 54.925 54.925 54.678 0.247 RESID 170 (L): H 7.761 7.761 7.661 0.100 RESID 171 (G): N 106.618 106.618 106.402 0.216 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.319 2.419 RESID 172 (F): CA 57.734 57.734 56.091 1.643 RESID 172 (F): H 8.125 8.125 8.190 -0.065 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 55.999 -0.845 RESID 173 (R): H 5.925 5.925 7.574 -1.649 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.250 -0.087 RESID 175 (E): N 112.619 112.619 116.935 -4.316 RESID 175 (E): CA 56.944 56.944 56.973 -0.029 RESID 175 (E): H 8.966 8.966 8.461 0.505 RESID 176 (Y): N 122.386 122.386 119.477 2.909 RESID 176 (Y): CA 52.993 52.993 58.776 -5.783 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.565 -4.313 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.625 -1.499 RESID 178 (A): N 121.897 121.897 124.352 -2.455 RESID 178 (A): CA 53.959 53.959 55.365 -1.406 RESID 178 (A): H 8.449 8.449 8.543 -0.094 RESID 179 (S): N 106.363 106.363 111.076 -4.713 RESID 179 (S): CA 58.892 58.892 59.770 -0.878 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.280 -0.940 RESID 180 (Q): CA 55.953 55.953 55.750 0.203 RESID 180 (Q): H 7.598 7.598 7.260 0.338 RESID 181 (L): N 119.508 119.508 121.468 -1.960 RESID 181 (L): CA 55.136 55.136 55.254 -0.117 RESID 181 (L): H 7.652 7.652 7.492 0.160 RESID 182 (K): N 128.519 128.519 125.100 3.419 RESID 182 (K): CA 58.640 58.640 58.042 0.598 RESID 182 (K): H 9.088 9.088 8.715 0.373 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.382 -0.480 RESID 183 (G): H 8.929 8.929 8.704 0.225 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.985 -0.371 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.547 -6.894 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.437 0.261 RESID 186 (L): H 7.401 7.401 7.385 0.016 RESID 187 (L): N 118.799 118.799 120.091 -1.292 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.066 -1.814 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.404 0.349 RESID 189 (T): N 118.939 118.939 117.778 1.161 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.260 -1.775 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.281 -0.700 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.687 -3.887 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.942 -0.702 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.854 -0.845 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.259 -0.340 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.984 -3.686 RESID 197 (K): CA 58.085 58.085 59.010 -0.925 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.180 -1.354 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.455 -4.627 RESID 199 (L): CA 51.380 51.380 52.105 -0.724 RESID 199 (L): H 8.025 8.025 8.290 -0.265 RESID 200 (P): CA 63.527 63.527 63.873 -0.346 RESID 201 (G): N 108.409 108.409 107.559 0.850 RESID 201 (G): CA 44.297 44.297 45.424 -1.127 RESID 201 (G): H 8.370 8.370 8.675 -0.305 RESID 202 (V): N 120.044 120.044 118.845 1.199 RESID 202 (V): CA 61.298 61.298 62.458 -1.160 RESID 202 (V): H 8.050 8.050 7.900 0.150 RESID 203 (K): N 124.891 124.891 125.687 -0.796 RESID 203 (K): CA 55.636 55.636 56.687 -1.051 RESID 203 (K): H 8.350 8.350 8.472 -0.122 RESID 204 (S): N 117.895 117.895 118.009 -0.114 RESID 204 (S): CA 57.849 57.849 58.302 -0.453 RESID 204 (S): H 8.375 8.375 8.354 0.021 RESID 205 (E): N 123.136 123.136 120.732 2.404 RESID 205 (E): CA 56.237 56.237 57.020 -0.783 RESID 205 (E): H 8.516 8.516 8.123 0.393 RESID 206 (G): N 109.546 109.546 111.222 -1.676 RESID 206 (G): CA 44.867 44.867 45.741 -0.874 RESID 206 (G): H 8.378 8.378 8.419 -0.041 RESID 207 (K): N 120.795 120.795 118.123 2.672 RESID 207 (K): CA 55.675 55.675 56.398 -0.723 RESID 207 (K): H 8.120 8.120 7.994 0.126 RESID 208 (R): N 122.719 122.719 120.290 2.429 RESID 208 (R): CA 55.610 55.610 55.263 0.347 RESID 208 (R): H 8.403 8.403 8.004 0.399 RESID 209 (K): N 122.771 122.771 120.138 2.633 RESID 209 (K): CA 56.294 56.294 56.612 -0.318 RESID 209 (K): H 8.344 8.344 8.205 0.139 RESID 210 (G): N 110.488 110.488 107.529 2.959 RESID 210 (G): CA 45.060 45.060 44.901 0.159 RESID 210 (G): H 8.587 8.587 8.802 -0.215 RESID 211 (D): N 120.011 120.011 119.041 0.970 RESID 211 (D): CA 53.933 53.933 53.699 0.234 RESID 211 (D): H 8.192 8.192 8.244 -0.052 RESID 212 (E): N 120.328 120.328 119.986 0.342 RESID 212 (E): CA 56.435 56.435 56.316 0.119 RESID 212 (E): H 8.386 8.386 8.649 -0.263 RESID 213 (V): N 119.504 119.504 123.444 -3.940 RESID 213 (V): CA 61.539 61.539 61.958 -0.419 RESID 213 (V): H 8.070 8.070 8.310 -0.240 N HA C CA CB H RESID 4 (S): 2.589 ----- ----- 0.337 ----- 0.157 RESID 5 (S): 1.190 ----- ----- -0.626 ----- -0.094 RESID 6 (D): 2.626 ----- ----- 0.132 ----- -0.025 RESID 7 (K): 0.230 ----- ----- -0.428 ----- 0.327 RESID 8 (L): 2.093 ----- ----- 0.125 ----- 0.166 RESID 9 (Y): -5.378 ----- ----- -2.303 ----- -0.737 RESID 10 (R): 0.282 ----- ----- -0.665 ----- -0.532 RESID 11 (V): -1.865 ----- ----- -1.542 ----- 0.104 RESID 12 (E): -4.947 ----- ----- -0.520 ----- 0.030 RESID 13 (Y): -1.896 ----- ----- -0.630 ----- -0.560 RESID 14 (A): -1.765 ----- ----- 0.873 ----- 0.648 RESID 15 (K): -1.792 ----- ----- -0.480 ----- -1.946 RESID 16 (S): 3.788 ----- ----- 0.040 ----- 0.314 RESID 17 (G): 2.283 ----- ----- 0.114 ----- 0.427 RESID 18 (R): -4.663 ----- ----- -0.096 ----- 0.898 RESID 19 (A): 0.962 ----- ----- -0.508 ----- 0.709 RESID 20 (S): -1.269 ----- ----- 0.080 ----- 0.294 RESID 21 (C): 0.050 ----- ----- -1.768 ----- -0.671 RESID 22 (K): -1.023 ----- ----- -1.715 ----- 0.414 RESID 23 (K): 2.070 ----- ----- -1.005 ----- 1.072 RESID 24 (C): 0.094 ----- ----- 0.930 ----- 0.012 RESID 25 (S): 2.141 ----- ----- 0.818 ----- -0.184 RESID 26 (E): -1.876 ----- ----- -1.630 ----- 0.693 RESID 27 (S): 0.541 ----- ----- 0.047 ----- 0.059 RESID 28 (I): 3.040 ----- ----- -0.492 ----- -0.616 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.650 ----- ----- -0.185 ----- 0.424 RESID 31 (D): -0.001 ----- ----- 1.107 ----- 0.219 RESID 32 (S): 1.066 ----- ----- 0.075 ----- 0.139 RESID 33 (L): -2.438 ----- ----- 0.379 ----- 0.100 RESID 34 (R): 0.133 ----- ----- -0.577 ----- 0.489 RESID 35 (M): -0.713 ----- ----- -1.360 ----- -0.108 RESID 36 (A): 1.445 ----- ----- -0.735 ----- 0.638 RESID 37 (I): -5.960 ----- ----- 0.194 ----- -0.132 RESID 38 (M): -3.943 ----- ----- -3.807 ----- -0.281 RESID 39 (V): 3.849 ----- ----- -1.839 ----- 0.925 RESID 40 (Q): -2.085 ----- ----- -0.462 ----- -0.186 RESID 42 (P): ----- ----- ----- -1.572 ----- ----- RESID 43 (M): 0.016 ----- ----- 0.052 ----- 0.202 RESID 44 (F): 1.587 ----- ----- -0.830 ----- 0.009 RESID 45 (D): -3.943 ----- ----- -2.189 ----- -0.169 RESID 46 (G): 0.588 ----- ----- -0.600 ----- -0.787 RESID 47 (K): -4.633 ----- ----- -1.561 ----- -0.389 RESID 48 (V): -9.032 ----- ----- -2.376 ----- 0.310 RESID 49 (P): ----- ----- ----- 0.196 ----- ----- RESID 50 (H): 1.249 ----- ----- -1.190 ----- 1.064 RESID 51 (W): -2.936 ----- ----- 0.342 ----- 0.597 RESID 52 (Y): -1.449 ----- ----- -1.301 ----- 0.150 RESID 53 (H): -1.923 ----- ----- 1.464 ----- 0.427 RESID 54 (F): -1.272 ----- ----- 0.988 ----- 0.214 RESID 55 (S): -5.978 ----- ----- -0.464 ----- 0.521 RESID 56 (C): -1.844 ----- ----- 0.509 ----- -1.291 RESID 57 (F): -3.900 ----- ----- -0.697 ----- -0.115 RESID 58 (W): 0.582 ----- ----- -1.561 ----- -1.024 RESID 59 (K): -1.340 ----- ----- -1.183 ----- -0.037 RESID 60 (V): -3.392 ----- ----- -1.147 ----- -0.384 RESID 61 (G): -0.947 ----- ----- 0.815 ----- -0.052 RESID 62 (H): -2.173 ----- ----- -1.444 ----- 0.202 RESID 63 (S): -1.143 ----- ----- -0.451 ----- -0.246 RESID 64 (I): 3.602 ----- ----- -0.921 ----- -0.000 RESID 65 (R): -1.580 ----- ----- -0.196 ----- 0.094 RESID 66 (H): -1.185 ----- ----- -0.711 ----- 0.914 RESID 67 (P): ----- ----- ----- -0.095 ----- ----- RESID 68 (D): -5.579 ----- ----- -1.409 ----- 0.179 RESID 69 (V): 1.123 ----- ----- -1.339 ----- -0.075 RESID 70 (E): -4.709 ----- ----- -0.438 ----- -0.184 RESID 71 (V): -1.846 ----- ----- -0.809 ----- -0.107 RESID 72 (D): 2.772 ----- ----- 0.504 ----- 0.063 RESID 73 (G): -0.570 ----- ----- -1.212 ----- -0.082 RESID 74 (F): -0.619 ----- ----- 0.483 ----- -0.054 RESID 75 (S): -3.527 ----- ----- -0.484 ----- -0.154 RESID 76 (E): -1.137 ----- ----- -0.309 ----- -0.126 RESID 77 (L): -1.689 ----- ----- -0.926 ----- -0.227 RESID 78 (R): -0.735 ----- ----- 0.361 ----- 0.186 RESID 79 (W): -0.149 ----- ----- 0.765 ----- 0.049 RESID 80 (D): -0.337 ----- ----- -0.702 ----- 0.295 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.486 RESID 82 (Q): 2.138 ----- ----- 0.444 ----- 0.368 RESID 83 (Q): -3.894 ----- ----- -0.550 ----- -0.090 RESID 84 (K): -1.367 ----- ----- -0.716 ----- -0.543 RESID 85 (V): 2.057 ----- ----- -0.601 ----- 0.291 RESID 86 (K): -2.244 ----- ----- 0.070 ----- 0.251 RESID 87 (K): -1.498 ----- ----- -1.144 ----- 0.348 RESID 88 (T): 0.537 ----- ----- 0.098 ----- -0.296 RESID 89 (A): 2.006 ----- ----- -0.085 ----- 0.237 RESID 90 (E): -2.193 ----- ----- -0.258 ----- 0.212 RESID 91 (A): 0.007 ----- ----- -0.780 ----- -0.301 RESID 92 (G): 0.042 ----- ----- 0.372 ----- -0.711 RESID 93 (G): -1.696 ----- ----- -0.955 ----- -0.054 RESID 94 (V): -4.941 ----- ----- -0.093 ----- -0.183 RESID 95 (T): -2.574 ----- ----- 0.808 ----- -0.149 RESID 96 (G): 2.423 ----- ----- 0.478 ----- 0.052 RESID 97 (K): 1.620 ----- ----- -0.513 ----- -0.214 RESID 98 (G): 0.420 ----- ----- -0.197 ----- 0.233 RESID 99 (Q): -2.247 ----- ----- 0.518 ----- 0.023 RESID 100 (D): 2.694 ----- ----- 0.954 ----- 0.117 RESID 101 (G): 0.646 ----- ----- -0.188 ----- -0.553 RESID 102 (I): 1.959 ----- ----- 1.773 ----- -0.283 RESID 103 (G): 2.881 ----- ----- 0.456 ----- 0.692 RESID 104 (S): 1.753 ----- ----- 0.064 ----- 0.096 RESID 105 (K): 1.129 ----- ----- 0.296 ----- 0.753 RESID 106 (A): 0.803 ----- ----- -1.187 ----- -0.242 RESID 107 (E): 0.717 ----- ----- -0.493 ----- -0.174 RESID 108 (K): -0.072 ----- ----- 0.069 ----- 0.359 RESID 109 (T): 1.459 ----- ----- 1.589 ----- 0.134 RESID 110 (L): 0.171 ----- ----- -1.228 ----- 0.638 RESID 111 (G): -1.512 ----- ----- 0.212 ----- -0.124 RESID 112 (D): -3.462 ----- ----- -0.504 ----- 0.405 RESID 113 (F): -2.130 ----- ----- -0.213 ----- -0.347 RESID 114 (A): -0.919 ----- ----- 0.149 ----- -0.400 RESID 115 (A): -4.046 ----- ----- -0.555 ----- 0.078 RESID 116 (E): -6.242 ----- ----- -0.595 ----- 0.350 RESID 117 (Y): -2.836 ----- ----- -0.343 ----- -0.506 RESID 118 (A): -1.742 ----- ----- 0.586 ----- 0.596 RESID 119 (K): -2.283 ----- ----- -0.503 ----- -1.985 RESID 120 (S): 3.879 ----- ----- -0.285 ----- 0.169 RESID 122 (R): -4.598 ----- ----- 0.158 ----- 1.116 RESID 123 (S): 3.773 ----- ----- -0.294 ----- 1.759 RESID 124 (T): 3.663 ----- ----- -0.151 ----- 0.793 RESID 125 (C): -0.069 ----- ----- -1.397 ----- -0.226 RESID 126 (K): 0.779 ----- ----- -1.360 ----- 0.630 RESID 127 (G): 4.141 ----- ----- -0.483 ----- 1.496 RESID 128 (C): 2.059 ----- ----- 0.771 ----- 0.413 RESID 129 (M): -0.141 ----- ----- -0.109 ----- -0.073 RESID 130 (E): -0.920 ----- ----- -1.167 ----- 0.827 RESID 131 (K): -3.273 ----- ----- -0.873 ----- 0.012 RESID 132 (I): -2.444 ----- ----- -0.527 ----- 0.151 RESID 133 (E): 1.738 ----- ----- 1.080 ----- 0.159 RESID 134 (K): -1.227 ----- ----- -0.130 ----- -0.324 RESID 135 (G): -1.337 ----- ----- -0.013 ----- 0.015 RESID 136 (Q): -2.686 ----- ----- -1.711 ----- -0.190 RESID 137 (V): -0.447 ----- ----- 0.484 ----- 0.125 RESID 138 (R): -3.120 ----- ----- -0.987 ----- 0.375 RESID 139 (L): -0.140 ----- ----- -0.718 ----- 0.182 RESID 140 (S): 3.184 ----- ----- -2.666 ----- 0.559 RESID 141 (K): -5.931 ----- ----- 0.319 ----- -0.271 RESID 142 (K): 0.329 ----- ----- -2.999 ----- -0.145 RESID 143 (M): -3.225 ----- ----- -0.457 ----- 0.183 RESID 144 (V): -0.072 ----- ----- 1.641 ----- -0.122 RESID 145 (D): 3.696 ----- ----- -1.244 ----- 1.192 RESID 146 (P): ----- -0.180 ----- -0.324 ----- ----- RESID 147 (E): -1.253 ----- ----- -0.601 ----- -0.066 RESID 148 (K): -1.408 ----- ----- -0.866 ----- 0.361 RESID 149 (P): ----- -0.110 ----- 0.200 ----- ----- RESID 150 (Q): 4.134 ----- ----- -0.628 ----- 1.046 RESID 151 (L): -0.466 ----- ----- -1.164 ----- -0.355 RESID 152 (G): -1.255 ----- ----- -0.450 ----- -0.006 RESID 153 (M): -0.434 ----- ----- -0.587 ----- -0.050 RESID 154 (I): -3.985 ----- ----- -0.327 ----- -0.604 RESID 155 (D): -9.380 ----- ----- 1.278 ----- -0.613 RESID 156 (R): -0.691 ----- ----- -0.329 ----- -0.339 RESID 157 (W): -3.528 ----- ----- 0.330 ----- 0.286 RESID 158 (Y): 0.049 ----- ----- -1.476 ----- 0.662 RESID 159 (H): -0.821 ----- ----- 1.899 ----- 1.265 RESID 160 (P): ----- -0.102 ----- 1.411 ----- ----- RESID 161 (G): -5.456 ----- ----- -0.615 ----- 0.594 RESID 162 (C): 0.579 ----- ----- -0.130 ----- -1.031 RESID 163 (F): 2.815 ----- ----- -0.934 ----- 0.021 RESID 164 (V): -3.719 ----- ----- 0.070 ----- -0.125 RESID 165 (K): -1.254 ----- ----- -0.586 ----- -0.451 RESID 166 (N): -0.055 ----- ----- -0.052 ----- -0.247 RESID 167 (R): -0.943 ----- ----- 0.353 ----- -0.392 RESID 168 (E): -1.012 ----- ----- -0.400 ----- -0.134 RESID 169 (E): 2.792 ----- ----- 0.573 ----- -0.047 RESID 170 (L): -0.066 ----- ----- 0.247 ----- 0.100 RESID 171 (G): 0.216 ----- ----- -0.332 ----- 0.019 RESID 172 (F): 2.419 ----- ----- 1.643 ----- -0.065 RESID 173 (R): 1.550 ----- ----- -0.845 ----- -1.649 RESID 174 (P): ----- -0.332 ----- -0.087 ----- ----- RESID 175 (E): -4.316 ----- ----- -0.029 ----- 0.505 RESID 176 (Y): 2.909 ----- ----- -5.783 ----- 0.446 RESID 177 (S): -4.313 ----- ----- -0.638 ----- -1.499 RESID 178 (A): -2.455 ----- ----- -1.406 ----- -0.094 RESID 179 (S): -4.713 ----- ----- -0.878 ----- -0.767 RESID 180 (Q): -0.940 ----- ----- 0.203 ----- 0.338 RESID 181 (L): -1.960 ----- ----- -0.117 ----- 0.160 RESID 182 (K): 3.419 ----- ----- 0.598 ----- 0.373 RESID 183 (G): -0.999 ----- ----- -0.480 ----- 0.225 RESID 184 (F): -0.477 ----- ----- -0.371 ----- -0.018 RESID 185 (S): -6.894 ----- ----- -0.832 ----- -0.444 RESID 186 (L): -1.146 ----- ----- 0.261 ----- 0.016 RESID 187 (L): -1.292 ----- ----- 0.371 ----- -0.150 RESID 188 (A): -1.814 ----- ----- -0.397 ----- 0.349 RESID 189 (T): 1.161 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.775 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.700 ----- ----- -0.297 ----- -0.637 RESID 192 (K): 0.825 ----- ----- 0.377 ----- 0.343 RESID 193 (E): -3.887 ----- ----- -0.863 ----- 0.076 RESID 194 (A): -0.702 ----- ----- -0.315 ----- -0.073 RESID 195 (L): -0.845 ----- ----- -0.589 ----- 0.358 RESID 196 (K): -0.340 ----- ----- -0.157 ----- 0.261 RESID 197 (K): -3.686 ----- ----- -0.925 ----- -0.508 RESID 198 (Q): -1.354 ----- ----- 0.027 ----- -0.377 RESID 199 (L): -4.627 ----- ----- -0.724 ----- -0.265 RESID 200 (P): ----- ----- ----- -0.346 ----- ----- RESID 201 (G): 0.850 ----- ----- -1.127 ----- -0.305 RESID 202 (V): 1.199 ----- ----- -1.160 ----- 0.150 RESID 203 (K): -0.796 ----- ----- -1.051 ----- -0.122 RESID 204 (S): -0.114 ----- ----- -0.453 ----- 0.021 RESID 205 (E): 2.404 ----- ----- -0.783 ----- 0.393 RESID 206 (G): -1.676 ----- ----- -0.874 ----- -0.041 RESID 207 (K): 2.672 ----- ----- -0.723 ----- 0.126 RESID 208 (R): 2.429 ----- ----- 0.347 ----- 0.399 RESID 209 (K): 2.633 ----- ----- -0.318 ----- 0.139 RESID 210 (G): 2.959 ----- ----- 0.159 ----- -0.215 RESID 211 (D): 0.970 ----- ----- 0.234 ----- -0.052 RESID 212 (E): 0.342 ----- ----- 0.119 ----- -0.263 RESID 213 (V): -3.940 ----- ----- -0.419 ----- -0.240 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 199 Average Difference: 0.731 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 4 Average Difference: 0.181 +/- 0.107 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 209 Average Difference: 0.372 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 199 Average Difference: -0.043 +/- 0.522 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.405 -1.356 RESID 4 (S): N 117.200 117.200 114.511 2.689 RESID 4 (S): CA 58.033 58.033 57.474 0.560 RESID 4 (S): H 8.517 8.517 8.412 0.105 RESID 5 (S): N 117.200 117.200 115.593 1.607 RESID 5 (S): CA 57.862 57.862 57.555 0.307 RESID 5 (S): H 8.360 8.360 8.540 -0.180 RESID 6 (D): N 122.367 122.367 117.641 4.726 RESID 6 (D): CA 53.834 53.834 54.093 -0.259 RESID 6 (D): H 8.319 8.319 8.521 -0.202 RESID 7 (K): N 120.499 120.499 119.503 0.996 RESID 7 (K): CA 55.812 55.812 56.280 -0.468 RESID 7 (K): H 8.147 8.147 7.675 0.472 RESID 8 (L): N 123.053 123.053 120.685 2.368 RESID 8 (L): CA 55.461 55.461 54.424 1.037 RESID 8 (L): H 8.763 8.763 8.672 0.091 RESID 9 (Y): N 110.539 110.539 116.556 -6.017 RESID 9 (Y): CA 53.925 53.925 56.413 -2.489 RESID 9 (Y): H 6.704 6.704 7.432 -0.728 RESID 10 (R): N 120.781 120.781 120.502 0.279 RESID 10 (R): CA 54.084 54.084 54.757 -0.673 RESID 10 (R): H 8.290 8.290 8.822 -0.532 RESID 11 (V): N 122.794 122.794 124.666 -1.872 RESID 11 (V): CA 58.094 58.094 59.644 -1.550 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.226 -4.959 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.371 0.024 RESID 13 (Y): N 118.383 118.383 120.279 -1.896 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.349 -1.767 RESID 14 (A): CA 53.921 53.921 53.049 0.872 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.688 2.290 RESID 17 (G): CA 45.130 45.130 45.019 0.112 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.841 -4.647 RESID 18 (R): CA 56.180 56.180 56.313 -0.133 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.876 1.018 RESID 19 (A): CA 51.704 51.704 52.200 -0.496 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.957 -1.265 RESID 20 (S): CA 56.681 56.681 56.652 0.029 RESID 20 (S): H 8.589 8.589 8.295 0.294 RESID 21 (C): N 125.273 125.273 125.126 0.147 RESID 21 (C): CA 57.694 57.694 59.466 -1.772 RESID 21 (C): H 8.043 8.043 8.717 -0.674 RESID 22 (K): N 128.187 128.187 129.221 -1.034 RESID 22 (K): CA 55.880 55.880 57.593 -1.713 RESID 22 (K): H 8.556 8.556 8.151 0.405 RESID 23 (K): N 121.212 121.212 119.116 2.096 RESID 23 (K): CA 57.076 57.076 58.060 -0.984 RESID 23 (K): H 8.954 8.954 7.875 1.079 RESID 24 (C): N 116.990 116.990 116.937 0.053 RESID 24 (C): CA 58.788 58.788 57.844 0.944 RESID 24 (C): H 8.159 8.159 8.137 0.022 RESID 25 (S): N 116.069 116.069 113.964 2.105 RESID 25 (S): CA 61.034 61.034 60.217 0.817 RESID 25 (S): H 8.079 8.079 8.261 -0.182 RESID 26 (E): N 120.600 120.600 122.453 -1.853 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.553 0.696 RESID 27 (S): N 116.320 116.320 115.742 0.578 RESID 27 (S): CA 58.834 58.834 58.787 0.047 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.549 3.046 RESID 28 (I): CA 58.173 58.173 58.664 -0.491 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.395 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.677 1.069 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.537 -2.440 RESID 33 (L): CA 55.794 55.794 55.419 0.375 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.083 -0.588 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.347 -0.740 RESID 35 (M): CA 53.003 53.003 54.387 -1.384 RESID 35 (M): H 8.521 8.521 8.655 -0.134 RESID 36 (A): N 123.494 123.494 122.049 1.445 RESID 36 (A): CA 49.299 49.299 50.085 -0.786 RESID 36 (A): H 9.440 9.440 8.827 0.613 RESID 37 (I): N 116.136 116.136 122.223 -6.087 RESID 37 (I): CA 59.805 59.805 59.451 0.354 RESID 37 (I): H 7.849 7.849 8.034 -0.185 RESID 38 (M): N 125.094 125.094 128.988 -3.894 RESID 38 (M): CA 52.292 52.292 56.696 -4.404 RESID 38 (M): H 8.242 8.242 8.363 -0.121 RESID 39 (V): N 121.400 121.400 115.259 6.141 RESID 39 (V): CA 59.383 59.383 59.479 -0.096 RESID 39 (V): H 8.523 8.523 8.052 0.471 RESID 40 (Q): N 123.935 123.935 125.958 -2.023 RESID 40 (Q): CA 55.578 55.578 56.017 -0.439 RESID 40 (Q): H 8.402 8.402 8.681 -0.279 RESID 42 (P): CA 62.881 62.881 64.783 -1.902 RESID 43 (M): N 116.094 116.094 115.866 0.228 RESID 43 (M): CA 55.596 55.596 55.547 0.049 RESID 43 (M): H 8.014 8.014 7.781 0.233 RESID 44 (F): N 115.285 115.285 114.145 1.140 RESID 44 (F): CA 54.826 54.826 55.840 -1.014 RESID 44 (F): H 7.038 7.038 7.012 0.026 RESID 45 (D): N 118.794 118.794 122.577 -3.783 RESID 45 (D): CA 53.162 53.162 55.145 -1.983 RESID 45 (D): H 8.373 8.373 8.593 -0.220 RESID 46 (G): N 110.990 110.990 110.944 0.046 RESID 46 (G): CA 44.234 44.234 44.897 -0.663 RESID 46 (G): H 7.382 7.382 8.147 -0.765 RESID 47 (K): N 116.894 116.894 121.930 -5.036 RESID 47 (K): CA 54.030 54.030 55.564 -1.534 RESID 47 (K): H 8.049 8.049 8.317 -0.268 RESID 48 (V): N 116.436 116.436 124.805 -8.369 RESID 48 (V): CA 56.703 56.703 58.920 -2.217 RESID 48 (V): H 8.920 8.920 8.668 0.252 RESID 49 (P): CA 61.596 61.596 61.394 0.202 RESID 50 (H): N 124.294 124.294 123.071 1.223 RESID 50 (H): CA 53.907 53.907 55.109 -1.202 RESID 50 (H): H 8.678 8.678 7.610 1.068 RESID 51 (W): N 121.479 121.479 124.436 -2.957 RESID 51 (W): CA 57.129 57.129 56.811 0.318 RESID 51 (W): H 8.756 8.756 8.174 0.582 RESID 52 (Y): N 114.163 114.163 115.649 -1.486 RESID 52 (Y): CA 56.066 56.066 57.395 -1.329 RESID 52 (Y): H 9.313 9.313 9.201 0.112 RESID 53 (H): N 118.763 118.763 120.695 -1.932 RESID 53 (H): CA 59.604 59.604 58.154 1.450 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.321 -1.283 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.958 -5.980 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.585 -1.846 RESID 56 (C): CA 62.790 62.790 62.272 0.518 RESID 56 (C): H 7.016 7.016 8.306 -1.290 RESID 57 (F): N 117.761 117.761 121.702 -3.941 RESID 57 (F): CA 60.929 60.929 61.608 -0.678 RESID 57 (F): H 8.017 8.017 8.167 -0.150 RESID 58 (W): N 114.702 114.702 114.272 0.430 RESID 58 (W): CA 56.453 56.453 58.109 -1.656 RESID 58 (W): H 6.496 6.496 7.509 -1.013 RESID 59 (K): N 117.393 117.393 117.856 -0.463 RESID 59 (K): CA 56.514 56.514 57.583 -1.069 RESID 59 (K): H 7.539 7.539 7.601 -0.062 RESID 60 (V): N 114.682 114.682 117.927 -3.245 RESID 60 (V): CA 62.105 62.105 62.877 -0.771 RESID 60 (V): H 7.072 7.072 7.330 -0.258 RESID 61 (G): N 105.827 105.827 106.871 -1.044 RESID 61 (G): CA 45.394 45.394 44.737 0.657 RESID 61 (G): H 7.428 7.428 7.325 0.103 RESID 62 (H): N 119.294 119.294 121.964 -2.670 RESID 62 (H): CA 55.540 55.540 56.233 -0.693 RESID 62 (H): H 7.560 7.560 7.236 0.324 RESID 63 (S): N 116.800 116.800 118.520 -1.720 RESID 63 (S): CA 57.052 57.052 57.437 -0.385 RESID 63 (S): H 8.374 8.374 8.553 -0.179 RESID 64 (I): N 125.724 125.724 121.750 3.974 RESID 64 (I): CA 60.192 60.192 61.493 -1.301 RESID 64 (I): H 8.765 8.765 8.655 0.110 RESID 65 (R): N 126.352 126.352 126.740 -0.388 RESID 65 (R): CA 56.787 56.787 57.184 -0.397 RESID 65 (R): H 8.989 8.989 8.783 0.206 RESID 66 (H): N 115.852 115.852 116.969 -1.117 RESID 66 (H): CA 51.801 51.801 52.674 -0.873 RESID 66 (H): H 8.828 8.828 7.785 1.043 RESID 67 (P): CA 65.218 65.218 65.298 -0.080 RESID 68 (D): N 110.757 110.757 116.346 -5.589 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.350 0.184 RESID 69 (V): N 114.622 114.622 113.246 1.376 RESID 69 (V): CA 62.228 62.228 63.652 -1.424 RESID 69 (V): H 7.165 7.165 7.198 -0.033 RESID 70 (E): N 115.759 115.759 119.331 -3.572 RESID 70 (E): CA 57.436 57.436 57.605 -0.169 RESID 70 (E): H 7.841 7.841 7.865 -0.024 RESID 71 (V): N 117.015 117.015 118.855 -1.840 RESID 71 (V): CA 60.245 60.245 61.045 -0.800 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.723 2.709 RESID 72 (D): CA 55.707 55.707 55.272 0.435 RESID 72 (D): H 9.015 9.015 8.928 0.087 RESID 73 (G): N 112.946 112.946 113.496 -0.550 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.142 -0.609 RESID 74 (F): CA 62.193 62.193 61.701 0.492 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.696 -3.542 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.748 -0.742 RESID 78 (R): CA 57.014 57.014 56.655 0.359 RESID 78 (R): H 8.618 8.618 8.426 0.192 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.925 0.768 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.834 -0.349 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.683 -0.958 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.139 2.137 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.103 -0.553 RESID 83 (Q): H 7.598 7.598 7.685 -0.087 RESID 84 (K): N 120.052 120.052 121.419 -1.367 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.998 2.055 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.471 -2.250 RESID 86 (K): CA 60.312 60.312 60.240 0.072 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 119.027 -1.505 RESID 87 (K): CA 58.507 58.507 59.653 -1.146 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.870 0.147 RESID 88 (T): CA 66.081 66.081 65.802 0.279 RESID 88 (T): H 7.837 7.837 8.100 -0.263 RESID 89 (A): N 123.210 123.210 121.439 1.771 RESID 89 (A): CA 54.197 54.197 54.358 -0.161 RESID 89 (A): H 7.830 7.830 7.611 0.219 RESID 90 (E): N 116.765 116.765 119.152 -2.387 RESID 90 (E): CA 57.866 57.866 58.177 -0.311 RESID 90 (E): H 7.712 7.712 7.489 0.223 RESID 91 (A): N 120.568 120.568 121.036 -0.468 RESID 91 (A): CA 52.512 52.512 53.017 -0.505 RESID 91 (A): H 7.473 7.473 7.762 -0.289 RESID 92 (G): N 106.372 106.372 105.493 0.879 RESID 92 (G): CA 45.200 45.200 45.326 -0.126 RESID 92 (G): H 7.896 7.896 8.257 -0.361 RESID 93 (G): N 106.355 106.355 108.671 -2.316 RESID 93 (G): CA 44.404 44.404 45.158 -0.754 RESID 93 (G): H 7.772 7.772 7.739 0.033 RESID 94 (V): N 118.147 118.147 121.604 -3.457 RESID 94 (V): CA 61.921 61.921 62.871 -0.950 RESID 94 (V): H 7.838 7.838 8.045 -0.207 RESID 95 (T): N 116.905 116.905 119.990 -3.085 RESID 95 (T): CA 61.544 61.544 61.318 0.226 RESID 95 (T): H 8.147 8.147 8.394 -0.247 RESID 96 (G): N 110.815 110.815 112.134 -1.319 RESID 96 (G): CA 44.858 44.858 45.716 -0.858 RESID 96 (G): H 8.318 8.318 8.462 -0.144 RESID 97 (K): N 120.781 120.781 121.397 -0.616 RESID 97 (K): CA 55.966 55.966 55.933 0.033 RESID 97 (K): H 8.245 8.245 8.174 0.071 RESID 98 (G): N 109.911 109.911 111.168 -1.257 RESID 98 (G): CA 45.016 45.016 45.291 -0.275 RESID 98 (G): H 8.485 8.485 8.318 0.167 RESID 99 (Q): N 119.745 119.745 121.508 -1.763 RESID 99 (Q): CA 55.478 55.478 54.520 0.958 RESID 99 (Q): H 8.291 8.291 7.835 0.456 RESID 100 (D): N 120.767 120.767 122.148 -1.381 RESID 100 (D): CA 54.258 54.258 55.920 -1.663 RESID 100 (D): H 8.372 8.372 8.598 -0.226 RESID 101 (G): N 108.642 108.642 108.329 0.313 RESID 101 (G): CA 45.087 45.087 45.411 -0.324 RESID 101 (G): H 8.273 8.273 8.088 0.185 RESID 102 (I): N 119.653 119.653 116.305 3.348 RESID 102 (I): CA 61.114 61.114 59.014 2.100 RESID 102 (I): H 7.990 7.990 7.469 0.521 RESID 103 (G): N 112.288 112.288 107.675 4.613 RESID 103 (G): CA 44.990 44.990 44.746 0.244 RESID 103 (G): H 8.517 8.517 8.270 0.247 RESID 104 (S): N 115.552 115.552 115.198 0.354 RESID 104 (S): CA 58.120 58.120 58.843 -0.723 RESID 104 (S): H 8.163 8.163 8.651 -0.488 RESID 105 (K): N 122.601 122.601 125.242 -2.641 RESID 105 (K): CA 56.058 56.058 57.323 -1.265 RESID 105 (K): H 8.337 8.337 8.517 -0.180 RESID 106 (A): N 124.219 124.219 122.084 2.135 RESID 106 (A): CA 52.213 52.213 51.973 0.240 RESID 106 (A): H 8.153 8.153 8.310 -0.157 RESID 107 (E): N 119.472 119.472 119.382 0.090 RESID 107 (E): CA 55.794 55.794 56.229 -0.435 RESID 107 (E): H 8.239 8.239 7.930 0.309 RESID 108 (K): N 123.677 123.677 126.299 -2.622 RESID 108 (K): CA 56.383 56.383 55.257 1.126 RESID 108 (K): H 8.605 8.605 8.495 0.110 RESID 109 (T): N 115.958 115.958 115.994 -0.036 RESID 109 (T): CA 62.041 62.041 64.183 -2.142 RESID 109 (T): H 8.021 8.021 8.091 -0.070 RESID 110 (L): N 127.056 127.056 128.138 -1.082 RESID 110 (L): CA 54.258 54.258 55.265 -1.007 RESID 110 (L): H 8.920 8.920 8.119 0.801 RESID 111 (G): N 106.863 106.863 107.471 -0.608 RESID 111 (G): CA 45.622 45.622 45.117 0.505 RESID 111 (G): H 8.418 8.418 8.586 -0.168 RESID 112 (D): N 115.365 115.365 116.301 -0.936 RESID 112 (D): CA 53.565 53.565 53.369 0.196 RESID 112 (D): H 8.680 8.680 7.917 0.763 RESID 113 (F): N 115.749 115.749 119.391 -3.642 RESID 113 (F): CA 56.112 56.112 56.294 -0.182 RESID 113 (F): H 7.232 7.232 7.455 -0.223 RESID 114 (A): N 123.603 123.603 124.680 -1.077 RESID 114 (A): CA 50.537 50.537 50.389 0.148 RESID 114 (A): H 8.392 8.392 8.873 -0.481 RESID 115 (A): N 118.473 118.473 122.525 -4.052 RESID 115 (A): CA 50.203 50.203 50.752 -0.549 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.084 -6.237 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.144 -2.845 RESID 117 (Y): CA 57.752 57.752 58.104 -0.352 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.343 -1.757 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.650 -1.991 RESID 120 (S): N 112.350 112.350 108.469 3.881 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.224 3.770 RESID 123 (S): CA 57.611 57.611 57.909 -0.298 RESID 123 (S): H 9.424 9.424 7.670 1.754 RESID 124 (T): N 118.394 118.394 114.741 3.653 RESID 124 (T): CA 61.652 61.652 61.809 -0.157 RESID 124 (T): H 8.685 8.685 7.900 0.785 RESID 125 (C): N 126.502 126.502 126.574 -0.072 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.621 0.773 RESID 126 (K): CA 55.136 55.136 56.490 -1.354 RESID 126 (K): H 8.638 8.638 8.015 0.623 RESID 127 (G): N 111.594 111.594 107.457 4.137 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.666 1.488 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.433 -0.137 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.242 -0.079 RESID 130 (E): N 119.063 119.063 119.987 -0.924 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.748 -3.276 RESID 131 (K): CA 56.014 56.014 56.893 -0.879 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.665 -2.424 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.175 1.755 RESID 133 (E): CA 56.198 56.198 55.111 1.087 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.440 -1.229 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.880 -2.681 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.086 -0.450 RESID 137 (V): CA 64.089 64.089 63.604 0.485 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.586 -3.116 RESID 138 (R): CA 53.214 53.214 54.204 -0.990 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.759 -0.144 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.659 3.107 RESID 140 (S): CA 54.504 54.504 57.246 -2.742 RESID 140 (S): H 9.278 9.278 8.757 0.521 RESID 141 (K): N 118.714 118.714 123.872 -5.158 RESID 141 (K): CA 54.680 54.680 54.392 0.288 RESID 141 (K): H 7.840 7.840 8.297 -0.457 RESID 142 (K): N 126.494 126.494 127.964 -1.470 RESID 142 (K): CA 54.522 54.522 57.653 -3.131 RESID 142 (K): H 8.063 8.063 8.537 -0.474 RESID 143 (M): N 119.894 119.894 124.706 -4.812 RESID 143 (M): CA 54.675 54.675 54.576 0.099 RESID 143 (M): H 8.804 8.804 8.686 0.118 RESID 144 (V): N 122.028 122.028 121.854 0.174 RESID 144 (V): CA 61.645 61.645 60.096 1.548 RESID 144 (V): H 8.193 8.193 8.552 -0.359 RESID 145 (D): N 131.694 131.694 129.485 2.209 RESID 145 (D): CA 50.326 50.326 51.796 -1.470 RESID 145 (D): H 9.811 9.811 8.693 1.118 RESID 146 (P): HA 4.108 4.108 4.265 -0.157 RESID 146 (P): CA 64.107 64.107 64.456 -0.349 RESID 147 (E): N 115.294 115.294 116.669 -1.375 RESID 147 (E): CA 56.541 56.541 57.281 -0.740 RESID 147 (E): H 8.320 8.320 8.454 -0.134 RESID 148 (K): N 117.929 117.929 119.240 -1.311 RESID 148 (K): CA 53.097 53.097 53.657 -0.560 RESID 148 (K): H 7.660 7.660 7.261 0.399 RESID 149 (P): HA 4.233 4.233 4.288 -0.055 RESID 149 (P): CA 64.886 64.886 64.545 0.341 RESID 150 (Q): N 119.531 119.531 114.933 4.598 RESID 150 (Q): CA 56.883 56.883 57.342 -0.459 RESID 150 (Q): H 9.378 9.378 8.335 1.043 RESID 151 (L): N 117.441 117.441 119.882 -2.441 RESID 151 (L): CA 54.333 54.333 55.678 -1.345 RESID 151 (L): H 7.142 7.142 7.509 -0.367 RESID 152 (G): N 103.991 103.991 105.238 -1.247 RESID 152 (G): CA 44.272 44.272 44.738 -0.466 RESID 152 (G): H 7.441 7.441 7.454 -0.013 RESID 153 (M): N 120.094 120.094 120.465 -0.371 RESID 153 (M): CA 55.456 55.456 56.189 -0.733 RESID 153 (M): H 8.224 8.224 8.270 -0.046 RESID 154 (I): N 121.419 121.419 125.423 -4.004 RESID 154 (I): CA 58.867 58.867 59.181 -0.314 RESID 154 (I): H 8.168 8.168 8.895 -0.727 RESID 155 (D): N 118.739 118.739 128.169 -9.430 RESID 155 (D): CA 55.803 55.803 54.520 1.283 RESID 155 (D): H 7.966 7.966 8.596 -0.630 RESID 156 (R): N 123.603 123.603 124.326 -0.723 RESID 156 (R): CA 54.689 54.689 55.045 -0.356 RESID 156 (R): H 7.803 7.803 8.190 -0.387 RESID 157 (W): N 122.394 122.394 125.935 -3.541 RESID 157 (W): CA 56.769 56.769 56.455 0.314 RESID 157 (W): H 8.527 8.527 8.259 0.268 RESID 158 (Y): N 114.400 114.400 114.359 0.041 RESID 158 (Y): CA 56.389 56.389 57.870 -1.480 RESID 158 (Y): H 9.752 9.752 9.102 0.650 RESID 159 (H): N 120.603 120.603 121.420 -0.817 RESID 159 (H): CA 57.330 57.330 55.448 1.882 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.185 -0.089 RESID 160 (P): CA 67.118 67.118 65.698 1.420 RESID 161 (G): N 102.275 102.275 107.728 -5.453 RESID 161 (G): CA 46.543 46.543 47.156 -0.613 RESID 161 (G): H 9.233 9.233 8.634 0.599 RESID 162 (C): N 122.207 122.207 121.613 0.594 RESID 162 (C): CA 62.166 62.166 62.287 -0.121 RESID 162 (C): H 7.172 7.172 8.198 -1.026 RESID 163 (F): N 123.835 123.835 121.010 2.825 RESID 163 (F): CA 60.820 60.820 61.735 -0.915 RESID 163 (F): H 8.659 8.659 8.629 0.030 RESID 164 (V): N 115.858 115.858 119.572 -3.714 RESID 164 (V): CA 66.673 66.673 66.582 0.091 RESID 164 (V): H 8.235 8.235 8.345 -0.110 RESID 165 (K): N 118.473 118.473 119.706 -1.233 RESID 165 (K): CA 58.727 58.727 59.303 -0.576 RESID 165 (K): H 7.511 7.511 7.950 -0.439 RESID 166 (N): N 115.649 115.649 115.711 -0.062 RESID 166 (N): CA 52.635 52.635 52.672 -0.037 RESID 166 (N): H 7.171 7.171 7.405 -0.234 RESID 167 (R): N 119.145 119.145 120.063 -0.918 RESID 167 (R): CA 60.481 60.481 60.088 0.393 RESID 167 (R): H 7.119 7.119 7.492 -0.373 RESID 168 (E): N 118.509 118.509 119.509 -1.000 RESID 168 (E): CA 59.103 59.103 59.494 -0.391 RESID 168 (E): H 8.424 8.424 8.543 -0.119 RESID 169 (E): N 122.739 122.739 119.902 2.837 RESID 169 (E): CA 58.892 58.892 58.481 0.411 RESID 169 (E): H 8.395 8.395 8.334 0.061 RESID 170 (L): N 115.955 115.955 116.685 -0.730 RESID 170 (L): CA 54.925 54.925 54.806 0.118 RESID 170 (L): H 7.761 7.761 7.662 0.099 RESID 171 (G): N 106.618 106.618 106.404 0.214 RESID 171 (G): CA 45.188 45.188 45.527 -0.339 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.786 1.952 RESID 172 (F): CA 57.734 57.734 56.357 1.377 RESID 172 (F): H 8.125 8.125 8.240 -0.115 RESID 173 (R): N 126.794 126.794 125.292 1.502 RESID 173 (R): CA 55.154 55.154 56.033 -0.879 RESID 173 (R): H 5.925 5.925 7.660 -1.735 RESID 174 (P): HA 4.175 4.175 4.509 -0.334 RESID 174 (P): CA 65.163 65.163 65.258 -0.095 RESID 175 (E): N 112.619 112.619 117.060 -4.441 RESID 175 (E): CA 56.944 56.944 57.023 -0.079 RESID 175 (E): H 8.966 8.966 8.515 0.451 RESID 176 (Y): N 122.386 122.386 119.514 2.872 RESID 176 (Y): CA 52.993 52.993 58.815 -5.822 RESID 176 (Y): H 7.514 7.514 7.099 0.415 RESID 177 (S): N 112.252 112.252 116.558 -4.306 RESID 177 (S): CA 55.415 55.415 56.056 -0.641 RESID 177 (S): H 8.126 8.126 9.642 -1.516 RESID 178 (A): N 121.897 121.897 124.343 -2.446 RESID 178 (A): CA 53.959 53.959 55.357 -1.398 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.082 -4.719 RESID 179 (S): CA 58.892 58.892 59.773 -0.881 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.248 -0.908 RESID 180 (Q): CA 55.953 55.953 55.623 0.330 RESID 180 (Q): H 7.598 7.598 7.323 0.275 RESID 181 (L): N 119.508 119.508 121.496 -1.988 RESID 181 (L): CA 55.136 55.136 55.275 -0.139 RESID 181 (L): H 7.652 7.652 7.496 0.156 RESID 182 (K): N 128.519 128.519 125.108 3.411 RESID 182 (K): CA 58.640 58.640 58.046 0.594 RESID 182 (K): H 9.088 9.088 8.751 0.337 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.398 -0.496 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.299 -0.472 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.552 -6.899 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.441 0.258 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.087 -1.288 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.062 -1.810 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.400 0.353 RESID 189 (T): N 118.939 118.939 117.794 1.145 RESID 189 (T): CA 67.109 67.109 67.375 -0.266 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.995 -0.347 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.280 -0.699 RESID 191 (D): CA 57.005 57.005 57.296 -0.291 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.370 -0.861 RESID 193 (E): H 8.218 8.218 8.141 0.077 RESID 194 (A): N 121.240 121.240 121.943 -0.703 RESID 194 (A): CA 54.811 54.811 55.123 -0.312 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.843 -0.834 RESID 195 (L): CA 57.254 57.254 57.834 -0.580 RESID 195 (L): H 8.075 8.075 7.712 0.363 RESID 196 (K): N 118.919 118.919 119.259 -0.340 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.979 -3.681 RESID 197 (K): CA 58.085 58.085 59.006 -0.921 RESID 197 (K): H 7.322 7.322 7.825 -0.503 RESID 198 (Q): N 115.826 115.826 117.167 -1.341 RESID 198 (Q): CA 57.281 57.281 57.244 0.037 RESID 198 (Q): H 7.315 7.315 7.684 -0.369 RESID 199 (L): N 117.828 117.828 122.458 -4.630 RESID 199 (L): CA 51.380 51.380 52.088 -0.708 RESID 199 (L): H 8.025 8.025 8.278 -0.253 RESID 200 (P): CA 63.527 63.527 64.474 -0.947 RESID 201 (G): N 108.409 108.409 106.449 1.960 RESID 201 (G): CA 44.297 44.297 45.468 -1.171 RESID 201 (G): H 8.370 8.370 8.307 0.063 RESID 202 (V): N 120.044 120.044 121.039 -0.995 RESID 202 (V): CA 61.298 61.298 63.256 -1.958 RESID 202 (V): H 8.050 8.050 7.828 0.222 RESID 203 (K): N 124.891 124.891 128.369 -3.478 RESID 203 (K): CA 55.636 55.636 56.761 -1.125 RESID 203 (K): H 8.350 8.350 8.993 -0.643 RESID 204 (S): N 117.895 117.895 113.636 4.259 RESID 204 (S): CA 57.849 57.849 58.872 -1.023 RESID 204 (S): H 8.375 8.375 7.934 0.441 RESID 205 (E): N 123.136 123.136 124.828 -1.692 RESID 205 (E): CA 56.237 56.237 55.780 0.457 RESID 205 (E): H 8.516 8.516 8.510 0.006 RESID 206 (G): N 109.546 109.546 108.612 0.934 RESID 206 (G): CA 44.867 44.867 44.952 -0.085 RESID 206 (G): H 8.378 8.378 7.872 0.506 RESID 207 (K): N 120.795 120.795 120.572 0.223 RESID 207 (K): CA 55.675 55.675 56.449 -0.774 RESID 207 (K): H 8.120 8.120 8.352 -0.232 RESID 208 (R): N 122.719 122.719 121.325 1.394 RESID 208 (R): CA 55.610 55.610 56.156 -0.546 RESID 208 (R): H 8.403 8.403 8.345 0.058 RESID 209 (K): N 122.771 122.771 123.452 -0.681 RESID 209 (K): CA 56.294 56.294 56.043 0.251 RESID 209 (K): H 8.344 8.344 8.538 -0.194 RESID 210 (G): N 110.488 110.488 110.697 -0.209 RESID 210 (G): CA 45.060 45.060 44.544 0.516 RESID 210 (G): H 8.587 8.587 8.329 0.258 RESID 211 (D): N 120.011 120.011 118.942 1.069 RESID 211 (D): CA 53.933 53.933 53.831 0.102 RESID 211 (D): H 8.192 8.192 8.158 0.034 RESID 212 (E): N 120.328 120.328 122.379 -2.051 RESID 212 (E): CA 56.435 56.435 56.567 -0.132 RESID 212 (E): H 8.386 8.386 8.728 -0.342 RESID 213 (V): N 119.504 119.504 117.867 1.637 RESID 213 (V): CA 61.539 61.539 62.931 -1.392 RESID 213 (V): H 8.070 8.070 8.129 -0.059 N HA C CA CB H RESID 4 (S): 2.689 ----- ----- 0.560 ----- 0.105 RESID 5 (S): 1.607 ----- ----- 0.307 ----- -0.180 RESID 6 (D): 4.726 ----- ----- -0.259 ----- -0.202 RESID 7 (K): 0.996 ----- ----- -0.468 ----- 0.472 RESID 8 (L): 2.368 ----- ----- 1.037 ----- 0.091 RESID 9 (Y): -6.017 ----- ----- -2.489 ----- -0.728 RESID 10 (R): 0.279 ----- ----- -0.673 ----- -0.532 RESID 11 (V): -1.872 ----- ----- -1.550 ----- 0.104 RESID 12 (E): -4.959 ----- ----- -0.520 ----- 0.024 RESID 13 (Y): -1.896 ----- ----- -0.632 ----- -0.561 RESID 14 (A): -1.767 ----- ----- 0.872 ----- 0.644 RESID 15 (K): -1.796 ----- ----- -0.482 ----- -1.951 RESID 16 (S): 3.792 ----- ----- 0.038 ----- 0.312 RESID 17 (G): 2.290 ----- ----- 0.112 ----- 0.426 RESID 18 (R): -4.647 ----- ----- -0.133 ----- 0.899 RESID 19 (A): 1.018 ----- ----- -0.496 ----- 0.705 RESID 20 (S): -1.265 ----- ----- 0.029 ----- 0.294 RESID 21 (C): 0.147 ----- ----- -1.772 ----- -0.674 RESID 22 (K): -1.034 ----- ----- -1.713 ----- 0.405 RESID 23 (K): 2.096 ----- ----- -0.984 ----- 1.079 RESID 24 (C): 0.053 ----- ----- 0.944 ----- 0.022 RESID 25 (S): 2.105 ----- ----- 0.817 ----- -0.182 RESID 26 (E): -1.853 ----- ----- -1.631 ----- 0.696 RESID 27 (S): 0.578 ----- ----- 0.047 ----- 0.059 RESID 28 (I): 3.046 ----- ----- -0.491 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.187 ----- 0.423 RESID 31 (D): -0.001 ----- ----- 1.103 ----- 0.215 RESID 32 (S): 1.069 ----- ----- 0.074 ----- 0.135 RESID 33 (L): -2.440 ----- ----- 0.375 ----- 0.096 RESID 34 (R): 0.121 ----- ----- -0.588 ----- 0.482 RESID 35 (M): -0.740 ----- ----- -1.384 ----- -0.134 RESID 36 (A): 1.445 ----- ----- -0.786 ----- 0.613 RESID 37 (I): -6.087 ----- ----- 0.354 ----- -0.185 RESID 38 (M): -3.894 ----- ----- -4.404 ----- -0.121 RESID 39 (V): 6.141 ----- ----- -0.096 ----- 0.471 RESID 40 (Q): -2.023 ----- ----- -0.439 ----- -0.279 RESID 42 (P): ----- ----- ----- -1.902 ----- ----- RESID 43 (M): 0.228 ----- ----- 0.049 ----- 0.233 RESID 44 (F): 1.140 ----- ----- -1.014 ----- 0.026 RESID 45 (D): -3.783 ----- ----- -1.983 ----- -0.220 RESID 46 (G): 0.046 ----- ----- -0.663 ----- -0.765 RESID 47 (K): -5.036 ----- ----- -1.534 ----- -0.268 RESID 48 (V): -8.369 ----- ----- -2.217 ----- 0.252 RESID 49 (P): ----- ----- ----- 0.202 ----- ----- RESID 50 (H): 1.223 ----- ----- -1.202 ----- 1.068 RESID 51 (W): -2.957 ----- ----- 0.318 ----- 0.582 RESID 52 (Y): -1.486 ----- ----- -1.329 ----- 0.112 RESID 53 (H): -1.932 ----- ----- 1.450 ----- 0.418 RESID 54 (F): -1.283 ----- ----- 0.976 ----- 0.206 RESID 55 (S): -5.980 ----- ----- -0.462 ----- 0.519 RESID 56 (C): -1.846 ----- ----- 0.518 ----- -1.290 RESID 57 (F): -3.941 ----- ----- -0.678 ----- -0.150 RESID 58 (W): 0.430 ----- ----- -1.656 ----- -1.013 RESID 59 (K): -0.463 ----- ----- -1.069 ----- -0.062 RESID 60 (V): -3.245 ----- ----- -0.771 ----- -0.258 RESID 61 (G): -1.044 ----- ----- 0.657 ----- 0.103 RESID 62 (H): -2.670 ----- ----- -0.693 ----- 0.324 RESID 63 (S): -1.720 ----- ----- -0.385 ----- -0.179 RESID 64 (I): 3.974 ----- ----- -1.301 ----- 0.110 RESID 65 (R): -0.388 ----- ----- -0.397 ----- 0.206 RESID 66 (H): -1.117 ----- ----- -0.873 ----- 1.043 RESID 67 (P): ----- ----- ----- -0.080 ----- ----- RESID 68 (D): -5.589 ----- ----- -1.405 ----- 0.184 RESID 69 (V): 1.376 ----- ----- -1.424 ----- -0.033 RESID 70 (E): -3.572 ----- ----- -0.169 ----- -0.024 RESID 71 (V): -1.840 ----- ----- -0.800 ----- -0.095 RESID 72 (D): 2.709 ----- ----- 0.435 ----- 0.087 RESID 73 (G): -0.550 ----- ----- -1.217 ----- -0.082 RESID 74 (F): -0.609 ----- ----- 0.492 ----- -0.052 RESID 75 (S): -3.542 ----- ----- -0.486 ----- -0.154 RESID 76 (E): -1.133 ----- ----- -0.307 ----- -0.126 RESID 77 (L): -1.691 ----- ----- -0.930 ----- -0.226 RESID 78 (R): -0.742 ----- ----- 0.359 ----- 0.192 RESID 79 (W): -0.157 ----- ----- 0.768 ----- 0.049 RESID 80 (D): -0.349 ----- ----- -0.702 ----- 0.295 RESID 81 (D): -0.958 ----- ----- -0.318 ----- -0.488 RESID 82 (Q): 2.137 ----- ----- 0.444 ----- 0.368 RESID 83 (Q): -3.896 ----- ----- -0.553 ----- -0.087 RESID 84 (K): -1.367 ----- ----- -0.715 ----- -0.546 RESID 85 (V): 2.055 ----- ----- -0.600 ----- 0.288 RESID 86 (K): -2.250 ----- ----- 0.072 ----- 0.252 RESID 87 (K): -1.505 ----- ----- -1.146 ----- 0.347 RESID 88 (T): 0.147 ----- ----- 0.279 ----- -0.263 RESID 89 (A): 1.771 ----- ----- -0.161 ----- 0.219 RESID 90 (E): -2.387 ----- ----- -0.311 ----- 0.223 RESID 91 (A): -0.468 ----- ----- -0.505 ----- -0.289 RESID 92 (G): 0.879 ----- ----- -0.126 ----- -0.361 RESID 93 (G): -2.316 ----- ----- -0.754 ----- 0.033 RESID 94 (V): -3.457 ----- ----- -0.950 ----- -0.207 RESID 95 (T): -3.085 ----- ----- 0.226 ----- -0.247 RESID 96 (G): -1.319 ----- ----- -0.858 ----- -0.144 RESID 97 (K): -0.616 ----- ----- 0.033 ----- 0.071 RESID 98 (G): -1.257 ----- ----- -0.275 ----- 0.167 RESID 99 (Q): -1.763 ----- ----- 0.958 ----- 0.456 RESID 100 (D): -1.381 ----- ----- -1.663 ----- -0.226 RESID 101 (G): 0.313 ----- ----- -0.324 ----- 0.185 RESID 102 (I): 3.348 ----- ----- 2.100 ----- 0.521 RESID 103 (G): 4.613 ----- ----- 0.244 ----- 0.247 RESID 104 (S): 0.354 ----- ----- -0.723 ----- -0.488 RESID 105 (K): -2.641 ----- ----- -1.265 ----- -0.180 RESID 106 (A): 2.135 ----- ----- 0.240 ----- -0.157 RESID 107 (E): 0.090 ----- ----- -0.435 ----- 0.309 RESID 108 (K): -2.622 ----- ----- 1.126 ----- 0.110 RESID 109 (T): -0.036 ----- ----- -2.142 ----- -0.070 RESID 110 (L): -1.082 ----- ----- -1.007 ----- 0.801 RESID 111 (G): -0.608 ----- ----- 0.505 ----- -0.168 RESID 112 (D): -0.936 ----- ----- 0.196 ----- 0.763 RESID 113 (F): -3.642 ----- ----- -0.182 ----- -0.223 RESID 114 (A): -1.077 ----- ----- 0.148 ----- -0.481 RESID 115 (A): -4.052 ----- ----- -0.549 ----- 0.073 RESID 116 (E): -6.237 ----- ----- -0.599 ----- 0.346 RESID 117 (Y): -2.845 ----- ----- -0.352 ----- -0.509 RESID 118 (A): -1.757 ----- ----- 0.582 ----- 0.591 RESID 119 (K): -2.287 ----- ----- -0.505 ----- -1.991 RESID 120 (S): 3.881 ----- ----- -0.287 ----- 0.166 RESID 122 (R): -4.600 ----- ----- 0.150 ----- 1.112 RESID 123 (S): 3.770 ----- ----- -0.298 ----- 1.754 RESID 124 (T): 3.653 ----- ----- -0.157 ----- 0.785 RESID 125 (C): -0.072 ----- ----- -1.394 ----- -0.230 RESID 126 (K): 0.773 ----- ----- -1.354 ----- 0.623 RESID 127 (G): 4.137 ----- ----- -0.487 ----- 1.488 RESID 128 (C): 2.055 ----- ----- 0.771 ----- 0.409 RESID 129 (M): -0.137 ----- ----- -0.109 ----- -0.079 RESID 130 (E): -0.924 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.276 ----- ----- -0.879 ----- 0.010 RESID 132 (I): -2.424 ----- ----- -0.524 ----- 0.148 RESID 133 (E): 1.755 ----- ----- 1.087 ----- 0.156 RESID 134 (K): -1.229 ----- ----- -0.134 ----- -0.326 RESID 135 (G): -1.339 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.681 ----- ----- -1.712 ----- -0.192 RESID 137 (V): -0.450 ----- ----- 0.485 ----- 0.126 RESID 138 (R): -3.116 ----- ----- -0.990 ----- 0.376 RESID 139 (L): -0.144 ----- ----- -0.724 ----- 0.179 RESID 140 (S): 3.107 ----- ----- -2.742 ----- 0.521 RESID 141 (K): -5.158 ----- ----- 0.288 ----- -0.457 RESID 142 (K): -1.470 ----- ----- -3.131 ----- -0.474 RESID 143 (M): -4.812 ----- ----- 0.099 ----- 0.118 RESID 144 (V): 0.174 ----- ----- 1.548 ----- -0.359 RESID 145 (D): 2.209 ----- ----- -1.470 ----- 1.118 RESID 146 (P): ----- -0.157 ----- -0.349 ----- ----- RESID 147 (E): -1.375 ----- ----- -0.740 ----- -0.134 RESID 148 (K): -1.311 ----- ----- -0.560 ----- 0.399 RESID 149 (P): ----- -0.055 ----- 0.341 ----- ----- RESID 150 (Q): 4.598 ----- ----- -0.459 ----- 1.043 RESID 151 (L): -2.441 ----- ----- -1.345 ----- -0.367 RESID 152 (G): -1.247 ----- ----- -0.466 ----- -0.013 RESID 153 (M): -0.371 ----- ----- -0.733 ----- -0.046 RESID 154 (I): -4.004 ----- ----- -0.314 ----- -0.727 RESID 155 (D): -9.430 ----- ----- 1.283 ----- -0.630 RESID 156 (R): -0.723 ----- ----- -0.356 ----- -0.387 RESID 157 (W): -3.541 ----- ----- 0.314 ----- 0.268 RESID 158 (Y): 0.041 ----- ----- -1.480 ----- 0.650 RESID 159 (H): -0.817 ----- ----- 1.882 ----- 1.262 RESID 160 (P): ----- -0.089 ----- 1.420 ----- ----- RESID 161 (G): -5.453 ----- ----- -0.613 ----- 0.599 RESID 162 (C): 0.594 ----- ----- -0.121 ----- -1.026 RESID 163 (F): 2.825 ----- ----- -0.915 ----- 0.030 RESID 164 (V): -3.714 ----- ----- 0.091 ----- -0.110 RESID 165 (K): -1.233 ----- ----- -0.576 ----- -0.439 RESID 166 (N): -0.062 ----- ----- -0.037 ----- -0.234 RESID 167 (R): -0.918 ----- ----- 0.393 ----- -0.373 RESID 168 (E): -1.000 ----- ----- -0.391 ----- -0.119 RESID 169 (E): 2.837 ----- ----- 0.411 ----- 0.061 RESID 170 (L): -0.730 ----- ----- 0.118 ----- 0.099 RESID 171 (G): 0.214 ----- ----- -0.339 ----- 0.020 RESID 172 (F): 1.952 ----- ----- 1.377 ----- -0.115 RESID 173 (R): 1.502 ----- ----- -0.879 ----- -1.735 RESID 174 (P): ----- -0.334 ----- -0.095 ----- ----- RESID 175 (E): -4.441 ----- ----- -0.079 ----- 0.451 RESID 176 (Y): 2.872 ----- ----- -5.822 ----- 0.415 RESID 177 (S): -4.306 ----- ----- -0.641 ----- -1.516 RESID 178 (A): -2.446 ----- ----- -1.398 ----- -0.089 RESID 179 (S): -4.719 ----- ----- -0.881 ----- -0.768 RESID 180 (Q): -0.908 ----- ----- 0.330 ----- 0.275 RESID 181 (L): -1.988 ----- ----- -0.139 ----- 0.156 RESID 182 (K): 3.411 ----- ----- 0.594 ----- 0.337 RESID 183 (G): -0.996 ----- ----- -0.496 ----- 0.222 RESID 184 (F): -0.472 ----- ----- -0.380 ----- -0.020 RESID 185 (S): -6.899 ----- ----- -0.834 ----- -0.446 RESID 186 (L): -1.151 ----- ----- 0.258 ----- 0.013 RESID 187 (L): -1.288 ----- ----- 0.369 ----- -0.149 RESID 188 (A): -1.810 ----- ----- -0.396 ----- 0.353 RESID 189 (T): 1.145 ----- ----- -0.266 ----- 0.315 RESID 190 (E): -1.770 ----- ----- -0.347 ----- 0.853 RESID 191 (D): -0.699 ----- ----- -0.291 ----- -0.634 RESID 192 (K): 0.821 ----- ----- 0.376 ----- 0.344 RESID 193 (E): -3.881 ----- ----- -0.861 ----- 0.077 RESID 194 (A): -0.703 ----- ----- -0.312 ----- -0.070 RESID 195 (L): -0.834 ----- ----- -0.580 ----- 0.363 RESID 196 (K): -0.340 ----- ----- -0.151 ----- 0.264 RESID 197 (K): -3.681 ----- ----- -0.921 ----- -0.503 RESID 198 (Q): -1.341 ----- ----- 0.037 ----- -0.369 RESID 199 (L): -4.630 ----- ----- -0.708 ----- -0.253 RESID 200 (P): ----- ----- ----- -0.947 ----- ----- RESID 201 (G): 1.960 ----- ----- -1.171 ----- 0.063 RESID 202 (V): -0.995 ----- ----- -1.958 ----- 0.222 RESID 203 (K): -3.478 ----- ----- -1.125 ----- -0.643 RESID 204 (S): 4.259 ----- ----- -1.023 ----- 0.441 RESID 205 (E): -1.692 ----- ----- 0.457 ----- 0.006 RESID 206 (G): 0.934 ----- ----- -0.085 ----- 0.506 RESID 207 (K): 0.223 ----- ----- -0.774 ----- -0.232 RESID 208 (R): 1.394 ----- ----- -0.546 ----- 0.058 RESID 209 (K): -0.681 ----- ----- 0.251 ----- -0.194 RESID 210 (G): -0.209 ----- ----- 0.516 ----- 0.258 RESID 211 (D): 1.069 ----- ----- 0.102 ----- 0.034 RESID 212 (E): -2.051 ----- ----- -0.132 ----- -0.342 RESID 213 (V): 1.637 ----- ----- -1.392 ----- -0.059 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 199 Average Difference: 0.848 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 4 Average Difference: 0.159 +/- 0.124 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: 1.033 ppm Count: 209 Average Difference: 0.409 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 199 Average Difference: -0.041 +/- 0.524 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.930 0.119 RESID 4 (S): N 117.200 117.200 118.117 -0.917 RESID 4 (S): CA 58.033 58.033 57.490 0.543 RESID 4 (S): H 8.517 8.517 8.458 0.059 RESID 5 (S): N 117.200 117.200 116.524 0.676 RESID 5 (S): CA 57.862 57.862 58.652 -0.790 RESID 5 (S): H 8.360 8.360 8.581 -0.221 RESID 6 (D): N 122.367 122.367 126.363 -3.996 RESID 6 (D): CA 53.834 53.834 53.955 -0.121 RESID 6 (D): H 8.319 8.319 8.875 -0.556 RESID 7 (K): N 120.499 120.499 119.873 0.626 RESID 7 (K): CA 55.812 55.812 56.711 -0.899 RESID 7 (K): H 8.147 8.147 7.645 0.502 RESID 8 (L): N 123.053 123.053 120.929 2.124 RESID 8 (L): CA 55.461 55.461 54.521 0.940 RESID 8 (L): H 8.763 8.763 8.631 0.132 RESID 9 (Y): N 110.539 110.539 116.725 -6.186 RESID 9 (Y): CA 53.925 53.925 56.458 -2.533 RESID 9 (Y): H 6.704 6.704 7.472 -0.768 RESID 10 (R): N 120.781 120.781 120.547 0.234 RESID 10 (R): CA 54.084 54.084 54.779 -0.695 RESID 10 (R): H 8.290 8.290 8.875 -0.585 RESID 11 (V): N 122.794 122.794 124.676 -1.882 RESID 11 (V): CA 58.094 58.094 59.657 -1.563 RESID 11 (V): H 8.878 8.878 8.791 0.087 RESID 12 (E): N 119.267 119.267 124.232 -4.965 RESID 12 (E): CA 54.241 54.241 54.762 -0.521 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.291 -1.908 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.356 -1.774 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.684 2.294 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.280 -0.100 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.927 0.967 RESID 19 (A): CA 51.704 51.704 52.212 -0.507 RESID 19 (A): H 8.773 8.773 8.063 0.710 RESID 20 (S): N 116.692 116.692 117.953 -1.261 RESID 20 (S): CA 56.681 56.681 56.593 0.088 RESID 20 (S): H 8.589 8.589 8.292 0.297 RESID 21 (C): N 125.273 125.273 125.199 0.074 RESID 21 (C): CA 57.694 57.694 59.434 -1.740 RESID 21 (C): H 8.043 8.043 8.704 -0.661 RESID 22 (K): N 128.187 128.187 129.178 -0.991 RESID 22 (K): CA 55.880 55.880 57.559 -1.679 RESID 22 (K): H 8.556 8.556 8.107 0.449 RESID 23 (K): N 121.212 121.212 119.096 2.116 RESID 23 (K): CA 57.076 57.076 58.027 -0.951 RESID 23 (K): H 8.954 8.954 7.836 1.118 RESID 24 (C): N 116.990 116.990 116.888 0.102 RESID 24 (C): CA 58.788 58.788 57.846 0.942 RESID 24 (C): H 8.159 8.159 8.120 0.039 RESID 25 (S): N 116.069 116.069 113.917 2.152 RESID 25 (S): CA 61.034 61.034 60.206 0.828 RESID 25 (S): H 8.079 8.079 8.245 -0.166 RESID 26 (E): N 120.600 120.600 122.469 -1.869 RESID 26 (E): CA 55.136 55.136 56.762 -1.626 RESID 26 (E): H 8.249 8.249 7.545 0.704 RESID 27 (S): N 116.320 116.320 115.776 0.544 RESID 27 (S): CA 58.834 58.834 58.776 0.058 RESID 27 (S): H 8.712 8.712 8.648 0.064 RESID 28 (I): N 126.595 126.595 123.542 3.053 RESID 28 (I): CA 58.173 58.173 58.661 -0.488 RESID 28 (I): H 8.420 8.420 9.035 -0.615 RESID 29 (P): CA 62.579 62.579 62.174 0.405 RESID 30 (K): N 125.063 125.063 123.412 1.651 RESID 30 (K): CA 58.209 58.209 58.399 -0.190 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.034 -0.014 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.681 1.065 RESID 32 (S): CA 58.427 58.427 58.357 0.070 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.537 -2.440 RESID 33 (L): CA 55.794 55.794 55.417 0.377 RESID 33 (L): H 8.808 8.808 8.709 0.099 RESID 34 (R): N 124.588 124.588 124.461 0.127 RESID 34 (R): CA 53.495 53.495 54.082 -0.587 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.344 -0.737 RESID 35 (M): CA 53.003 53.003 54.395 -1.392 RESID 35 (M): H 8.521 8.521 8.646 -0.125 RESID 36 (A): N 123.494 123.494 122.131 1.363 RESID 36 (A): CA 49.299 49.299 50.081 -0.782 RESID 36 (A): H 9.440 9.440 8.841 0.599 RESID 37 (I): N 116.136 116.136 122.156 -6.020 RESID 37 (I): CA 59.805 59.805 59.893 -0.088 RESID 37 (I): H 7.849 7.849 8.140 -0.291 RESID 38 (M): N 125.094 125.094 128.995 -3.901 RESID 38 (M): CA 52.292 52.292 54.944 -2.651 RESID 38 (M): H 8.242 8.242 8.557 -0.315 RESID 39 (V): N 121.400 121.400 115.446 5.954 RESID 39 (V): CA 59.383 59.383 59.657 -0.274 RESID 39 (V): H 8.523 8.523 8.139 0.384 RESID 40 (Q): N 123.935 123.935 124.983 -1.048 RESID 40 (Q): CA 55.578 55.578 56.070 -0.492 RESID 40 (Q): H 8.402 8.402 8.540 -0.138 RESID 42 (P): CA 62.881 62.881 65.003 -2.122 RESID 43 (M): N 116.094 116.094 115.992 0.102 RESID 43 (M): CA 55.596 55.596 56.113 -0.517 RESID 43 (M): H 8.014 8.014 7.796 0.218 RESID 44 (F): N 115.285 115.285 113.198 2.087 RESID 44 (F): CA 54.826 54.826 55.516 -0.690 RESID 44 (F): H 7.038 7.038 7.098 -0.060 RESID 45 (D): N 118.794 118.794 122.468 -3.674 RESID 45 (D): CA 53.162 53.162 55.737 -2.575 RESID 45 (D): H 8.373 8.373 8.677 -0.304 RESID 46 (G): N 110.990 110.990 111.363 -0.373 RESID 46 (G): CA 44.234 44.234 44.684 -0.450 RESID 46 (G): H 7.382 7.382 7.895 -0.513 RESID 47 (K): N 116.894 116.894 121.514 -4.620 RESID 47 (K): CA 54.030 54.030 55.069 -1.039 RESID 47 (K): H 8.049 8.049 8.295 -0.246 RESID 48 (V): N 116.436 116.436 124.217 -7.781 RESID 48 (V): CA 56.703 56.703 58.337 -1.634 RESID 48 (V): H 8.920 8.920 8.639 0.281 RESID 49 (P): CA 61.596 61.596 61.548 0.048 RESID 50 (H): N 124.294 124.294 123.078 1.216 RESID 50 (H): CA 53.907 53.907 55.085 -1.178 RESID 50 (H): H 8.678 8.678 7.654 1.024 RESID 51 (W): N 121.479 121.479 124.430 -2.951 RESID 51 (W): CA 57.129 57.129 56.798 0.331 RESID 51 (W): H 8.756 8.756 8.168 0.588 RESID 52 (Y): N 114.163 114.163 115.624 -1.461 RESID 52 (Y): CA 56.066 56.066 57.342 -1.276 RESID 52 (Y): H 9.313 9.313 9.177 0.136 RESID 53 (H): N 118.763 118.763 120.672 -1.909 RESID 53 (H): CA 59.604 59.604 58.130 1.474 RESID 53 (H): H 8.838 8.838 8.389 0.449 RESID 54 (F): N 123.038 123.038 124.309 -1.271 RESID 54 (F): CA 63.458 63.458 62.468 0.991 RESID 54 (F): H 8.501 8.501 8.285 0.216 RESID 55 (S): N 108.978 108.978 114.938 -5.960 RESID 55 (S): CA 61.219 61.219 61.667 -0.448 RESID 55 (S): H 9.170 9.170 8.639 0.531 RESID 56 (C): N 119.739 119.739 121.554 -1.815 RESID 56 (C): CA 62.790 62.790 62.236 0.554 RESID 56 (C): H 7.016 7.016 8.283 -1.267 RESID 57 (F): N 117.761 117.761 121.795 -4.034 RESID 57 (F): CA 60.929 60.929 61.666 -0.737 RESID 57 (F): H 8.017 8.017 8.070 -0.053 RESID 58 (W): N 114.702 114.702 114.076 0.626 RESID 58 (W): CA 56.453 56.453 57.961 -1.508 RESID 58 (W): H 6.496 6.496 7.468 -0.972 RESID 59 (K): N 117.393 117.393 118.201 -0.808 RESID 59 (K): CA 56.514 56.514 57.713 -1.199 RESID 59 (K): H 7.539 7.539 7.560 -0.021 RESID 60 (V): N 114.682 114.682 117.801 -3.119 RESID 60 (V): CA 62.105 62.105 62.719 -0.614 RESID 60 (V): H 7.072 7.072 7.419 -0.347 RESID 61 (G): N 105.827 105.827 106.941 -1.114 RESID 61 (G): CA 45.394 45.394 44.659 0.735 RESID 61 (G): H 7.428 7.428 7.511 -0.083 RESID 62 (H): N 119.294 119.294 119.248 0.046 RESID 62 (H): CA 55.540 55.540 56.315 -0.775 RESID 62 (H): H 7.560 7.560 7.778 -0.218 RESID 63 (S): N 116.800 116.800 118.155 -1.355 RESID 63 (S): CA 57.052 57.052 57.527 -0.475 RESID 63 (S): H 8.374 8.374 8.555 -0.181 RESID 64 (I): N 125.724 125.724 121.543 4.181 RESID 64 (I): CA 60.192 60.192 60.601 -0.409 RESID 64 (I): H 8.765 8.765 8.764 0.001 RESID 65 (R): N 126.352 126.352 125.788 0.564 RESID 65 (R): CA 56.787 56.787 56.145 0.642 RESID 65 (R): H 8.989 8.989 8.819 0.170 RESID 66 (H): N 115.852 115.852 117.294 -1.442 RESID 66 (H): CA 51.801 51.801 52.925 -1.124 RESID 66 (H): H 8.828 8.828 7.789 1.039 RESID 67 (P): CA 65.218 65.218 65.303 -0.085 RESID 68 (D): N 110.757 110.757 116.663 -5.906 RESID 68 (D): CA 54.924 54.924 56.497 -1.573 RESID 68 (D): H 8.534 8.534 8.351 0.183 RESID 69 (V): N 114.622 114.622 113.454 1.168 RESID 69 (V): CA 62.228 62.228 63.744 -1.516 RESID 69 (V): H 7.165 7.165 7.177 -0.012 RESID 70 (E): N 115.759 115.759 118.383 -2.624 RESID 70 (E): CA 57.436 57.436 57.528 -0.092 RESID 70 (E): H 7.841 7.841 7.827 0.014 RESID 71 (V): N 117.015 117.015 118.889 -1.874 RESID 71 (V): CA 60.245 60.245 61.064 -0.819 RESID 71 (V): H 7.807 7.807 7.914 -0.107 RESID 72 (D): N 131.432 131.432 128.668 2.764 RESID 72 (D): CA 55.707 55.707 55.215 0.492 RESID 72 (D): H 9.015 9.015 8.963 0.052 RESID 73 (G): N 112.946 112.946 113.514 -0.568 RESID 73 (G): CA 44.920 44.920 46.144 -1.224 RESID 73 (G): H 8.675 8.675 8.763 -0.088 RESID 74 (F): N 122.533 122.533 123.158 -0.625 RESID 74 (F): CA 62.193 62.193 61.717 0.476 RESID 74 (F): H 7.634 7.634 7.696 -0.062 RESID 75 (S): N 109.154 109.154 112.690 -3.536 RESID 75 (S): CA 60.174 60.174 60.662 -0.488 RESID 75 (S): H 8.686 8.686 8.846 -0.160 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.297 -0.311 RESID 76 (E): H 7.404 7.404 7.534 -0.130 RESID 77 (L): N 118.235 118.235 119.925 -1.690 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.435 0.183 RESID 79 (W): N 124.564 124.564 124.720 -0.156 RESID 79 (W): CA 61.693 61.693 60.930 0.763 RESID 79 (W): H 9.117 9.117 9.070 0.047 RESID 80 (D): N 115.485 115.485 115.828 -0.343 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.934 -0.322 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.133 2.143 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.777 -0.604 RESID 85 (V): H 8.460 8.460 8.176 0.284 RESID 86 (K): N 118.221 118.221 120.471 -2.250 RESID 86 (K): CA 60.312 60.312 60.241 0.071 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.037 -1.515 RESID 87 (K): CA 58.507 58.507 59.657 -1.151 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.427 0.590 RESID 88 (T): CA 66.081 66.081 66.017 0.064 RESID 88 (T): H 7.837 7.837 8.157 -0.320 RESID 89 (A): N 123.210 123.210 121.394 1.816 RESID 89 (A): CA 54.197 54.197 54.365 -0.168 RESID 89 (A): H 7.830 7.830 7.612 0.218 RESID 90 (E): N 116.765 116.765 118.882 -2.117 RESID 90 (E): CA 57.866 57.866 58.110 -0.244 RESID 90 (E): H 7.712 7.712 7.494 0.218 RESID 91 (A): N 120.568 120.568 121.928 -1.360 RESID 91 (A): CA 52.512 52.512 52.557 -0.045 RESID 91 (A): H 7.473 7.473 7.691 -0.218 RESID 92 (G): N 106.372 106.372 109.427 -3.055 RESID 92 (G): CA 45.200 45.200 45.815 -0.615 RESID 92 (G): H 7.896 7.896 8.780 -0.884 RESID 93 (G): N 106.355 106.355 108.169 -1.814 RESID 93 (G): CA 44.404 44.404 45.026 -0.622 RESID 93 (G): H 7.772 7.772 8.333 -0.561 RESID 94 (V): N 118.147 118.147 118.658 -0.511 RESID 94 (V): CA 61.921 61.921 61.476 0.445 RESID 94 (V): H 7.838 7.838 8.081 -0.243 RESID 95 (T): N 116.905 116.905 117.178 -0.273 RESID 95 (T): CA 61.544 61.544 61.229 0.315 RESID 95 (T): H 8.147 8.147 7.986 0.161 RESID 96 (G): N 110.815 110.815 112.510 -1.695 RESID 96 (G): CA 44.858 44.858 45.481 -0.623 RESID 96 (G): H 8.318 8.318 8.495 -0.177 RESID 97 (K): N 120.781 120.781 119.054 1.727 RESID 97 (K): CA 55.966 55.966 55.500 0.466 RESID 97 (K): H 8.245 8.245 8.224 0.021 RESID 98 (G): N 109.911 109.911 108.254 1.657 RESID 98 (G): CA 45.016 45.016 44.952 0.064 RESID 98 (G): H 8.485 8.485 8.567 -0.082 RESID 99 (Q): N 119.745 119.745 119.730 0.015 RESID 99 (Q): CA 55.478 55.478 55.105 0.373 RESID 99 (Q): H 8.291 8.291 8.212 0.079 RESID 100 (D): N 120.767 120.767 120.886 -0.119 RESID 100 (D): CA 54.258 54.258 54.448 -0.190 RESID 100 (D): H 8.372 8.372 8.537 -0.165 RESID 101 (G): N 108.642 108.642 109.761 -1.119 RESID 101 (G): CA 45.087 45.087 44.755 0.332 RESID 101 (G): H 8.273 8.273 8.115 0.158 RESID 102 (I): N 119.653 119.653 121.278 -1.625 RESID 102 (I): CA 61.114 61.114 60.645 0.469 RESID 102 (I): H 7.990 7.990 8.268 -0.278 RESID 103 (G): N 112.288 112.288 113.864 -1.576 RESID 103 (G): CA 44.990 44.990 44.522 0.468 RESID 103 (G): H 8.517 8.517 8.372 0.145 RESID 104 (S): N 115.552 115.552 115.318 0.234 RESID 104 (S): CA 58.120 58.120 58.226 -0.106 RESID 104 (S): H 8.163 8.163 8.340 -0.177 RESID 105 (K): N 122.601 122.601 120.692 1.909 RESID 105 (K): CA 56.058 56.058 58.319 -2.261 RESID 105 (K): H 8.337 8.337 8.254 0.083 RESID 106 (A): N 124.219 124.219 121.277 2.942 RESID 106 (A): CA 52.213 52.213 52.006 0.207 RESID 106 (A): H 8.153 8.153 7.900 0.253 RESID 107 (E): N 119.472 119.472 119.965 -0.493 RESID 107 (E): CA 55.794 55.794 56.956 -1.162 RESID 107 (E): H 8.239 8.239 8.472 -0.233 RESID 108 (K): N 123.677 123.677 122.032 1.645 RESID 108 (K): CA 56.383 56.383 56.117 0.266 RESID 108 (K): H 8.605 8.605 8.234 0.371 RESID 109 (T): N 115.958 115.958 113.487 2.471 RESID 109 (T): CA 62.041 62.041 61.545 0.496 RESID 109 (T): H 8.021 8.021 8.131 -0.110 RESID 110 (L): N 127.056 127.056 125.997 1.059 RESID 110 (L): CA 54.258 54.258 55.320 -1.062 RESID 110 (L): H 8.920 8.920 8.521 0.399 RESID 111 (G): N 106.863 106.863 108.024 -1.161 RESID 111 (G): CA 45.622 45.622 45.064 0.558 RESID 111 (G): H 8.418 8.418 8.553 -0.135 RESID 112 (D): N 115.365 115.365 118.775 -3.410 RESID 112 (D): CA 53.565 53.565 53.789 -0.224 RESID 112 (D): H 8.680 8.680 8.000 0.680 RESID 113 (F): N 115.749 115.749 118.280 -2.531 RESID 113 (F): CA 56.112 56.112 56.186 -0.074 RESID 113 (F): H 7.232 7.232 7.530 -0.298 RESID 114 (A): N 123.603 123.603 124.583 -0.980 RESID 114 (A): CA 50.537 50.537 50.383 0.154 RESID 114 (A): H 8.392 8.392 8.831 -0.439 RESID 115 (A): N 118.473 118.473 122.523 -4.050 RESID 115 (A): CA 50.203 50.203 50.755 -0.552 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.093 -6.246 RESID 116 (E): CA 54.311 54.311 54.907 -0.597 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.147 -2.848 RESID 117 (Y): CA 57.752 57.752 58.106 -0.354 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.338 -1.752 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.629 -0.509 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.466 3.884 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.376 0.156 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.220 3.774 RESID 123 (S): CA 57.611 57.611 57.908 -0.297 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.734 3.660 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.570 -0.068 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.616 0.778 RESID 126 (K): CA 55.136 55.136 56.498 -1.362 RESID 126 (K): H 8.638 8.638 8.111 0.527 RESID 127 (G): N 111.594 111.594 107.456 4.138 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.530 2.061 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.432 -0.136 RESID 129 (M): CA 56.505 56.505 56.613 -0.108 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.991 -0.928 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.756 -3.284 RESID 131 (K): CA 56.014 56.014 56.896 -0.882 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.684 -2.443 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.120 1.078 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.443 -1.232 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.886 -2.687 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.093 -0.457 RESID 137 (V): CA 64.089 64.089 63.607 0.482 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.573 -3.103 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.756 -0.141 RESID 139 (L): CA 52.424 52.424 53.148 -0.723 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.678 3.088 RESID 140 (S): CA 54.504 54.504 57.221 -2.716 RESID 140 (S): H 9.278 9.278 8.748 0.530 RESID 141 (K): N 118.714 118.714 124.273 -5.559 RESID 141 (K): CA 54.680 54.680 54.269 0.411 RESID 141 (K): H 7.840 7.840 8.161 -0.321 RESID 142 (K): N 126.494 126.494 126.006 0.488 RESID 142 (K): CA 54.522 54.522 57.390 -2.868 RESID 142 (K): H 8.063 8.063 8.268 -0.205 RESID 143 (M): N 119.894 119.894 124.131 -4.237 RESID 143 (M): CA 54.675 54.675 54.436 0.239 RESID 143 (M): H 8.804 8.804 8.782 0.022 RESID 144 (V): N 122.028 122.028 118.762 3.266 RESID 144 (V): CA 61.645 61.645 60.112 1.533 RESID 144 (V): H 8.193 8.193 8.412 -0.219 RESID 145 (D): N 131.694 131.694 126.887 4.807 RESID 145 (D): CA 50.326 50.326 51.444 -1.118 RESID 145 (D): H 9.811 9.811 8.531 1.280 RESID 146 (P): HA 4.108 4.108 4.231 -0.123 RESID 146 (P): CA 64.107 64.107 64.519 -0.412 RESID 147 (E): N 115.294 115.294 117.386 -2.092 RESID 147 (E): CA 56.541 56.541 57.112 -0.571 RESID 147 (E): H 8.320 8.320 8.304 0.016 RESID 148 (K): N 117.929 117.929 119.096 -1.167 RESID 148 (K): CA 53.097 53.097 53.434 -0.338 RESID 148 (K): H 7.660 7.660 7.276 0.384 RESID 149 (P): HA 4.233 4.233 4.363 -0.130 RESID 149 (P): CA 64.886 64.886 64.224 0.662 RESID 150 (Q): N 119.531 119.531 115.856 3.675 RESID 150 (Q): CA 56.883 56.883 57.307 -0.424 RESID 150 (Q): H 9.378 9.378 8.381 0.997 RESID 151 (L): N 117.441 117.441 118.314 -0.873 RESID 151 (L): CA 54.333 54.333 55.410 -1.077 RESID 151 (L): H 7.142 7.142 7.423 -0.281 RESID 152 (G): N 103.991 103.991 106.036 -2.045 RESID 152 (G): CA 44.272 44.272 44.743 -0.471 RESID 152 (G): H 7.441 7.441 7.355 0.086 RESID 153 (M): N 120.094 120.094 119.794 0.300 RESID 153 (M): CA 55.456 55.456 55.616 -0.160 RESID 153 (M): H 8.224 8.224 8.117 0.107 RESID 154 (I): N 121.419 121.419 124.859 -3.440 RESID 154 (I): CA 58.867 58.867 58.966 -0.099 RESID 154 (I): H 8.168 8.168 8.628 -0.460 RESID 155 (D): N 118.739 118.739 128.192 -9.453 RESID 155 (D): CA 55.803 55.803 54.540 1.263 RESID 155 (D): H 7.966 7.966 8.586 -0.620 RESID 156 (R): N 123.603 123.603 124.298 -0.695 RESID 156 (R): CA 54.689 54.689 55.030 -0.341 RESID 156 (R): H 7.803 7.803 8.157 -0.354 RESID 157 (W): N 122.394 122.394 125.932 -3.538 RESID 157 (W): CA 56.769 56.769 56.445 0.324 RESID 157 (W): H 8.527 8.527 8.249 0.278 RESID 158 (Y): N 114.400 114.400 114.360 0.040 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.415 -0.812 RESID 159 (H): CA 57.330 57.330 55.435 1.895 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.193 -0.097 RESID 160 (P): CA 67.118 67.118 65.703 1.415 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.158 -0.615 RESID 161 (G): H 9.233 9.233 8.637 0.596 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.298 -0.133 RESID 162 (C): H 7.172 7.172 8.201 -1.030 RESID 163 (F): N 123.835 123.835 121.013 2.822 RESID 163 (F): CA 60.820 60.820 61.746 -0.926 RESID 163 (F): H 8.659 8.659 8.635 0.024 RESID 164 (V): N 115.858 115.858 119.564 -3.706 RESID 164 (V): CA 66.673 66.673 66.593 0.080 RESID 164 (V): H 8.235 8.235 8.354 -0.119 RESID 165 (K): N 118.473 118.473 119.720 -1.247 RESID 165 (K): CA 58.727 58.727 59.309 -0.583 RESID 165 (K): H 7.511 7.511 7.956 -0.445 RESID 166 (N): N 115.649 115.649 115.708 -0.059 RESID 166 (N): CA 52.635 52.635 52.674 -0.039 RESID 166 (N): H 7.171 7.171 7.410 -0.239 RESID 167 (R): N 119.145 119.145 120.076 -0.931 RESID 167 (R): CA 60.481 60.481 60.102 0.379 RESID 167 (R): H 7.119 7.119 7.498 -0.379 RESID 168 (E): N 118.509 118.509 119.511 -1.002 RESID 168 (E): CA 59.103 59.103 59.496 -0.393 RESID 168 (E): H 8.424 8.424 8.547 -0.123 RESID 169 (E): N 122.739 122.739 120.217 2.522 RESID 169 (E): CA 58.892 58.892 58.424 0.468 RESID 169 (E): H 8.395 8.395 8.451 -0.056 RESID 170 (L): N 115.955 115.955 116.362 -0.407 RESID 170 (L): CA 54.925 54.925 54.833 0.092 RESID 170 (L): H 7.761 7.761 7.721 0.040 RESID 171 (G): N 106.618 106.618 106.611 0.007 RESID 171 (G): CA 45.188 45.188 45.625 -0.437 RESID 171 (G): H 7.734 7.734 7.702 0.032 RESID 172 (F): N 123.738 123.738 121.282 2.456 RESID 172 (F): CA 57.734 57.734 56.025 1.709 RESID 172 (F): H 8.125 8.125 8.156 -0.031 RESID 173 (R): N 126.794 126.794 125.255 1.539 RESID 173 (R): CA 55.154 55.154 56.007 -0.853 RESID 173 (R): H 5.925 5.925 7.604 -1.679 RESID 174 (P): HA 4.175 4.175 4.503 -0.328 RESID 174 (P): CA 65.163 65.163 65.246 -0.083 RESID 175 (E): N 112.619 112.619 117.108 -4.489 RESID 175 (E): CA 56.944 56.944 57.033 -0.089 RESID 175 (E): H 8.966 8.966 8.529 0.437 RESID 176 (Y): N 122.386 122.386 119.501 2.885 RESID 176 (Y): CA 52.993 52.993 58.777 -5.784 RESID 176 (Y): H 7.514 7.514 7.078 0.436 RESID 177 (S): N 112.252 112.252 116.545 -4.293 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.629 -1.503 RESID 178 (A): N 121.897 121.897 124.343 -2.446 RESID 178 (A): CA 53.959 53.959 55.355 -1.396 RESID 178 (A): H 8.449 8.449 8.539 -0.090 RESID 179 (S): N 106.363 106.363 111.075 -4.712 RESID 179 (S): CA 58.892 58.892 59.768 -0.876 RESID 179 (S): H 7.450 7.450 8.214 -0.764 RESID 180 (Q): N 118.340 118.340 119.275 -0.935 RESID 180 (Q): CA 55.953 55.953 55.765 0.188 RESID 180 (Q): H 7.598 7.598 7.264 0.334 RESID 181 (L): N 119.508 119.508 121.464 -1.956 RESID 181 (L): CA 55.136 55.136 55.258 -0.122 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 125.118 3.401 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.723 0.365 RESID 183 (G): N 113.965 113.965 114.965 -1.000 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.983 -0.369 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.542 -6.889 RESID 185 (S): CA 60.578 60.578 61.411 -0.834 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.992 -1.154 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.087 -1.288 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.055 -1.803 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.802 1.137 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.250 -1.765 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.277 -0.696 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.709 0.378 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.684 -3.884 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.948 -0.708 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.843 -0.834 RESID 195 (L): CA 57.254 57.254 57.837 -0.584 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.262 -0.343 RESID 196 (K): CA 59.454 59.454 59.606 -0.152 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.981 -3.683 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.170 -1.344 RESID 198 (Q): CA 57.281 57.281 57.247 0.034 RESID 198 (Q): H 7.315 7.315 7.687 -0.372 RESID 199 (L): N 117.828 117.828 122.452 -4.624 RESID 199 (L): CA 51.380 51.380 52.095 -0.715 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 64.348 -0.821 RESID 201 (G): N 108.409 108.409 107.754 0.655 RESID 201 (G): CA 44.297 44.297 45.755 -1.458 RESID 201 (G): H 8.370 8.370 8.367 0.003 RESID 202 (V): N 120.044 120.044 125.121 -5.077 RESID 202 (V): CA 61.298 61.298 61.822 -0.524 RESID 202 (V): H 8.050 8.050 8.036 0.014 RESID 203 (K): N 124.891 124.891 127.749 -2.858 RESID 203 (K): CA 55.636 55.636 56.088 -0.452 RESID 203 (K): H 8.350 8.350 8.519 -0.169 RESID 204 (S): N 117.895 117.895 118.713 -0.818 RESID 204 (S): CA 57.849 57.849 58.151 -0.302 RESID 204 (S): H 8.375 8.375 8.425 -0.050 RESID 205 (E): N 123.136 123.136 121.698 1.438 RESID 205 (E): CA 56.237 56.237 56.975 -0.738 RESID 205 (E): H 8.516 8.516 8.688 -0.172 RESID 206 (G): N 109.546 109.546 109.603 -0.057 RESID 206 (G): CA 44.867 44.867 44.794 0.073 RESID 206 (G): H 8.378 8.378 8.279 0.099 RESID 207 (K): N 120.795 120.795 120.994 -0.199 RESID 207 (K): CA 55.675 55.675 56.678 -1.003 RESID 207 (K): H 8.120 8.120 8.282 -0.162 RESID 208 (R): N 122.719 122.719 123.299 -0.580 RESID 208 (R): CA 55.610 55.610 57.293 -1.683 RESID 208 (R): H 8.403 8.403 8.723 -0.320 RESID 209 (K): N 122.771 122.771 117.679 5.092 RESID 209 (K): CA 56.294 56.294 55.210 1.084 RESID 209 (K): H 8.344 8.344 7.865 0.479 RESID 210 (G): N 110.488 110.488 107.010 3.478 RESID 210 (G): CA 45.060 45.060 44.724 0.336 RESID 210 (G): H 8.587 8.587 8.013 0.574 RESID 211 (D): N 120.011 120.011 119.143 0.868 RESID 211 (D): CA 53.933 53.933 53.536 0.397 RESID 211 (D): H 8.192 8.192 8.208 -0.016 RESID 212 (E): N 120.328 120.328 121.405 -1.077 RESID 212 (E): CA 56.435 56.435 55.749 0.686 RESID 212 (E): H 8.386 8.386 8.655 -0.269 RESID 213 (V): N 119.504 119.504 119.279 0.225 RESID 213 (V): CA 61.539 61.539 63.760 -2.221 RESID 213 (V): H 8.070 8.070 8.407 -0.337 N HA C CA CB H RESID 4 (S): -0.917 ----- ----- 0.543 ----- 0.059 RESID 5 (S): 0.676 ----- ----- -0.790 ----- -0.221 RESID 6 (D): -3.996 ----- ----- -0.121 ----- -0.556 RESID 7 (K): 0.626 ----- ----- -0.899 ----- 0.502 RESID 8 (L): 2.124 ----- ----- 0.940 ----- 0.132 RESID 9 (Y): -6.186 ----- ----- -2.533 ----- -0.768 RESID 10 (R): 0.234 ----- ----- -0.695 ----- -0.585 RESID 11 (V): -1.882 ----- ----- -1.563 ----- 0.087 RESID 12 (E): -4.965 ----- ----- -0.521 ----- 0.018 RESID 13 (Y): -1.908 ----- ----- -0.638 ----- -0.563 RESID 14 (A): -1.774 ----- ----- 0.871 ----- 0.646 RESID 15 (K): -1.798 ----- ----- -0.486 ----- -1.951 RESID 16 (S): 3.786 ----- ----- 0.036 ----- 0.312 RESID 17 (G): 2.294 ----- ----- 0.113 ----- 0.428 RESID 18 (R): -4.663 ----- ----- -0.100 ----- 0.899 RESID 19 (A): 0.967 ----- ----- -0.507 ----- 0.710 RESID 20 (S): -1.261 ----- ----- 0.088 ----- 0.297 RESID 21 (C): 0.074 ----- ----- -1.740 ----- -0.661 RESID 22 (K): -0.991 ----- ----- -1.679 ----- 0.449 RESID 23 (K): 2.116 ----- ----- -0.951 ----- 1.118 RESID 24 (C): 0.102 ----- ----- 0.942 ----- 0.039 RESID 25 (S): 2.152 ----- ----- 0.828 ----- -0.166 RESID 26 (E): -1.869 ----- ----- -1.626 ----- 0.704 RESID 27 (S): 0.544 ----- ----- 0.058 ----- 0.064 RESID 28 (I): 3.053 ----- ----- -0.488 ----- -0.615 RESID 29 (P): ----- ----- ----- 0.405 ----- ----- RESID 30 (K): 1.651 ----- ----- -0.190 ----- 0.424 RESID 31 (D): -0.014 ----- ----- 1.105 ----- 0.217 RESID 32 (S): 1.065 ----- ----- 0.070 ----- 0.137 RESID 33 (L): -2.440 ----- ----- 0.377 ----- 0.099 RESID 34 (R): 0.127 ----- ----- -0.587 ----- 0.481 RESID 35 (M): -0.737 ----- ----- -1.392 ----- -0.125 RESID 36 (A): 1.363 ----- ----- -0.782 ----- 0.599 RESID 37 (I): -6.020 ----- ----- -0.088 ----- -0.291 RESID 38 (M): -3.901 ----- ----- -2.651 ----- -0.315 RESID 39 (V): 5.954 ----- ----- -0.274 ----- 0.384 RESID 40 (Q): -1.048 ----- ----- -0.492 ----- -0.138 RESID 42 (P): ----- ----- ----- -2.122 ----- ----- RESID 43 (M): 0.102 ----- ----- -0.517 ----- 0.218 RESID 44 (F): 2.087 ----- ----- -0.690 ----- -0.060 RESID 45 (D): -3.674 ----- ----- -2.575 ----- -0.304 RESID 46 (G): -0.373 ----- ----- -0.450 ----- -0.513 RESID 47 (K): -4.620 ----- ----- -1.039 ----- -0.246 RESID 48 (V): -7.781 ----- ----- -1.634 ----- 0.281 RESID 49 (P): ----- ----- ----- 0.048 ----- ----- RESID 50 (H): 1.216 ----- ----- -1.178 ----- 1.024 RESID 51 (W): -2.951 ----- ----- 0.331 ----- 0.588 RESID 52 (Y): -1.461 ----- ----- -1.276 ----- 0.136 RESID 53 (H): -1.909 ----- ----- 1.474 ----- 0.449 RESID 54 (F): -1.271 ----- ----- 0.991 ----- 0.216 RESID 55 (S): -5.960 ----- ----- -0.448 ----- 0.531 RESID 56 (C): -1.815 ----- ----- 0.554 ----- -1.267 RESID 57 (F): -4.034 ----- ----- -0.737 ----- -0.053 RESID 58 (W): 0.626 ----- ----- -1.508 ----- -0.972 RESID 59 (K): -0.808 ----- ----- -1.199 ----- -0.021 RESID 60 (V): -3.119 ----- ----- -0.614 ----- -0.347 RESID 61 (G): -1.114 ----- ----- 0.735 ----- -0.083 RESID 62 (H): 0.046 ----- ----- -0.775 ----- -0.218 RESID 63 (S): -1.355 ----- ----- -0.475 ----- -0.181 RESID 64 (I): 4.181 ----- ----- -0.409 ----- 0.001 RESID 65 (R): 0.564 ----- ----- 0.642 ----- 0.170 RESID 66 (H): -1.442 ----- ----- -1.124 ----- 1.039 RESID 67 (P): ----- ----- ----- -0.085 ----- ----- RESID 68 (D): -5.906 ----- ----- -1.573 ----- 0.183 RESID 69 (V): 1.168 ----- ----- -1.516 ----- -0.012 RESID 70 (E): -2.624 ----- ----- -0.092 ----- 0.014 RESID 71 (V): -1.874 ----- ----- -0.819 ----- -0.107 RESID 72 (D): 2.764 ----- ----- 0.492 ----- 0.052 RESID 73 (G): -0.568 ----- ----- -1.224 ----- -0.088 RESID 74 (F): -0.625 ----- ----- 0.476 ----- -0.062 RESID 75 (S): -3.536 ----- ----- -0.488 ----- -0.160 RESID 76 (E): -1.134 ----- ----- -0.311 ----- -0.130 RESID 77 (L): -1.690 ----- ----- -0.932 ----- -0.229 RESID 78 (R): -0.737 ----- ----- 0.361 ----- 0.183 RESID 79 (W): -0.156 ----- ----- 0.763 ----- 0.047 RESID 80 (D): -0.343 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.964 ----- ----- -0.322 ----- -0.488 RESID 82 (Q): 2.143 ----- ----- 0.446 ----- 0.368 RESID 83 (Q): -3.901 ----- ----- -0.548 ----- -0.090 RESID 84 (K): -1.375 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.059 ----- ----- -0.604 ----- 0.284 RESID 86 (K): -2.250 ----- ----- 0.071 ----- 0.249 RESID 87 (K): -1.515 ----- ----- -1.151 ----- 0.346 RESID 88 (T): 0.590 ----- ----- 0.064 ----- -0.320 RESID 89 (A): 1.816 ----- ----- -0.168 ----- 0.218 RESID 90 (E): -2.117 ----- ----- -0.244 ----- 0.218 RESID 91 (A): -1.360 ----- ----- -0.045 ----- -0.218 RESID 92 (G): -3.055 ----- ----- -0.615 ----- -0.884 RESID 93 (G): -1.814 ----- ----- -0.622 ----- -0.561 RESID 94 (V): -0.511 ----- ----- 0.445 ----- -0.243 RESID 95 (T): -0.273 ----- ----- 0.315 ----- 0.161 RESID 96 (G): -1.695 ----- ----- -0.623 ----- -0.177 RESID 97 (K): 1.727 ----- ----- 0.466 ----- 0.021 RESID 98 (G): 1.657 ----- ----- 0.064 ----- -0.082 RESID 99 (Q): 0.015 ----- ----- 0.373 ----- 0.079 RESID 100 (D): -0.119 ----- ----- -0.190 ----- -0.165 RESID 101 (G): -1.119 ----- ----- 0.332 ----- 0.158 RESID 102 (I): -1.625 ----- ----- 0.469 ----- -0.278 RESID 103 (G): -1.576 ----- ----- 0.468 ----- 0.145 RESID 104 (S): 0.234 ----- ----- -0.106 ----- -0.177 RESID 105 (K): 1.909 ----- ----- -2.261 ----- 0.083 RESID 106 (A): 2.942 ----- ----- 0.207 ----- 0.253 RESID 107 (E): -0.493 ----- ----- -1.162 ----- -0.233 RESID 108 (K): 1.645 ----- ----- 0.266 ----- 0.371 RESID 109 (T): 2.471 ----- ----- 0.496 ----- -0.110 RESID 110 (L): 1.059 ----- ----- -1.062 ----- 0.399 RESID 111 (G): -1.161 ----- ----- 0.558 ----- -0.135 RESID 112 (D): -3.410 ----- ----- -0.224 ----- 0.680 RESID 113 (F): -2.531 ----- ----- -0.074 ----- -0.298 RESID 114 (A): -0.980 ----- ----- 0.154 ----- -0.439 RESID 115 (A): -4.050 ----- ----- -0.552 ----- 0.076 RESID 116 (E): -6.246 ----- ----- -0.597 ----- 0.348 RESID 117 (Y): -2.848 ----- ----- -0.354 ----- -0.509 RESID 118 (A): -1.752 ----- ----- 0.581 ----- 0.592 RESID 119 (K): -2.286 ----- ----- -0.509 ----- -1.990 RESID 120 (S): 3.884 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.599 ----- ----- 0.156 ----- 1.113 RESID 123 (S): 3.774 ----- ----- -0.297 ----- 1.756 RESID 124 (T): 3.660 ----- ----- -0.152 ----- 0.790 RESID 125 (C): -0.068 ----- ----- -1.397 ----- -0.229 RESID 126 (K): 0.778 ----- ----- -1.362 ----- 0.527 RESID 127 (G): 4.138 ----- ----- -0.487 ----- 1.493 RESID 128 (C): 2.061 ----- ----- 0.769 ----- 0.410 RESID 129 (M): -0.136 ----- ----- -0.108 ----- -0.075 RESID 130 (E): -0.928 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.284 ----- ----- -0.882 ----- 0.010 RESID 132 (I): -2.443 ----- ----- -0.525 ----- 0.148 RESID 133 (E): 1.742 ----- ----- 1.078 ----- 0.157 RESID 134 (K): -1.232 ----- ----- -0.132 ----- -0.326 RESID 135 (G): -1.337 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.687 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.457 ----- ----- 0.482 ----- 0.124 RESID 138 (R): -3.103 ----- ----- -0.991 ----- 0.375 RESID 139 (L): -0.141 ----- ----- -0.723 ----- 0.177 RESID 140 (S): 3.088 ----- ----- -2.716 ----- 0.530 RESID 141 (K): -5.559 ----- ----- 0.411 ----- -0.321 RESID 142 (K): 0.488 ----- ----- -2.868 ----- -0.205 RESID 143 (M): -4.237 ----- ----- 0.239 ----- 0.022 RESID 144 (V): 3.266 ----- ----- 1.533 ----- -0.219 RESID 145 (D): 4.807 ----- ----- -1.118 ----- 1.280 RESID 146 (P): ----- -0.123 ----- -0.412 ----- ----- RESID 147 (E): -2.092 ----- ----- -0.571 ----- 0.016 RESID 148 (K): -1.167 ----- ----- -0.338 ----- 0.384 RESID 149 (P): ----- -0.130 ----- 0.662 ----- ----- RESID 150 (Q): 3.675 ----- ----- -0.424 ----- 0.997 RESID 151 (L): -0.873 ----- ----- -1.077 ----- -0.281 RESID 152 (G): -2.045 ----- ----- -0.471 ----- 0.086 RESID 153 (M): 0.300 ----- ----- -0.160 ----- 0.107 RESID 154 (I): -3.440 ----- ----- -0.099 ----- -0.460 RESID 155 (D): -9.453 ----- ----- 1.263 ----- -0.620 RESID 156 (R): -0.695 ----- ----- -0.341 ----- -0.354 RESID 157 (W): -3.538 ----- ----- 0.324 ----- 0.278 RESID 158 (Y): 0.040 ----- ----- -1.482 ----- 0.653 RESID 159 (H): -0.812 ----- ----- 1.895 ----- 1.263 RESID 160 (P): ----- -0.097 ----- 1.415 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.615 ----- 0.596 RESID 162 (C): 0.576 ----- ----- -0.133 ----- -1.030 RESID 163 (F): 2.822 ----- ----- -0.926 ----- 0.024 RESID 164 (V): -3.706 ----- ----- 0.080 ----- -0.119 RESID 165 (K): -1.247 ----- ----- -0.583 ----- -0.445 RESID 166 (N): -0.059 ----- ----- -0.039 ----- -0.239 RESID 167 (R): -0.931 ----- ----- 0.379 ----- -0.379 RESID 168 (E): -1.002 ----- ----- -0.393 ----- -0.123 RESID 169 (E): 2.522 ----- ----- 0.468 ----- -0.056 RESID 170 (L): -0.407 ----- ----- 0.092 ----- 0.040 RESID 171 (G): 0.007 ----- ----- -0.437 ----- 0.032 RESID 172 (F): 2.456 ----- ----- 1.709 ----- -0.031 RESID 173 (R): 1.539 ----- ----- -0.853 ----- -1.679 RESID 174 (P): ----- -0.328 ----- -0.083 ----- ----- RESID 175 (E): -4.489 ----- ----- -0.089 ----- 0.437 RESID 176 (Y): 2.885 ----- ----- -5.784 ----- 0.436 RESID 177 (S): -4.293 ----- ----- -0.638 ----- -1.503 RESID 178 (A): -2.446 ----- ----- -1.396 ----- -0.090 RESID 179 (S): -4.712 ----- ----- -0.876 ----- -0.764 RESID 180 (Q): -0.935 ----- ----- 0.188 ----- 0.334 RESID 181 (L): -1.956 ----- ----- -0.122 ----- 0.166 RESID 182 (K): 3.401 ----- ----- 0.595 ----- 0.365 RESID 183 (G): -1.000 ----- ----- -0.487 ----- 0.220 RESID 184 (F): -0.475 ----- ----- -0.369 ----- -0.020 RESID 185 (S): -6.889 ----- ----- -0.834 ----- -0.447 RESID 186 (L): -1.154 ----- ----- 0.257 ----- 0.015 RESID 187 (L): -1.288 ----- ----- 0.371 ----- -0.149 RESID 188 (A): -1.803 ----- ----- -0.397 ----- 0.346 RESID 189 (T): 1.137 ----- ----- -0.271 ----- 0.314 RESID 190 (E): -1.765 ----- ----- -0.349 ----- 0.853 RESID 191 (D): -0.696 ----- ----- -0.294 ----- -0.636 RESID 192 (K): 0.825 ----- ----- 0.378 ----- 0.344 RESID 193 (E): -3.884 ----- ----- -0.861 ----- 0.075 RESID 194 (A): -0.708 ----- ----- -0.316 ----- -0.071 RESID 195 (L): -0.834 ----- ----- -0.584 ----- 0.361 RESID 196 (K): -0.343 ----- ----- -0.152 ----- 0.262 RESID 197 (K): -3.683 ----- ----- -0.924 ----- -0.507 RESID 198 (Q): -1.344 ----- ----- 0.034 ----- -0.372 RESID 199 (L): -4.624 ----- ----- -0.715 ----- -0.258 RESID 200 (P): ----- ----- ----- -0.821 ----- ----- RESID 201 (G): 0.655 ----- ----- -1.458 ----- 0.003 RESID 202 (V): -5.077 ----- ----- -0.524 ----- 0.014 RESID 203 (K): -2.858 ----- ----- -0.452 ----- -0.169 RESID 204 (S): -0.818 ----- ----- -0.302 ----- -0.050 RESID 205 (E): 1.438 ----- ----- -0.738 ----- -0.172 RESID 206 (G): -0.057 ----- ----- 0.073 ----- 0.099 RESID 207 (K): -0.199 ----- ----- -1.003 ----- -0.162 RESID 208 (R): -0.580 ----- ----- -1.683 ----- -0.320 RESID 209 (K): 5.092 ----- ----- 1.084 ----- 0.479 RESID 210 (G): 3.478 ----- ----- 0.336 ----- 0.574 RESID 211 (D): 0.868 ----- ----- 0.397 ----- -0.016 RESID 212 (E): -1.077 ----- ----- 0.686 ----- -0.269 RESID 213 (V): 0.225 ----- ----- -2.221 ----- -0.337 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 199 Average Difference: 0.803 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 4 Average Difference: 0.170 +/- 0.107 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 209 Average Difference: 0.362 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 199 Average Difference: -0.029 +/- 0.518 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.061 -0.012 RESID 4 (S): N 117.200 117.200 122.261 -5.061 RESID 4 (S): CA 58.033 58.033 59.252 -1.219 RESID 4 (S): H 8.517 8.517 8.918 -0.401 RESID 5 (S): N 117.200 117.200 119.273 -2.073 RESID 5 (S): CA 57.862 57.862 58.550 -0.688 RESID 5 (S): H 8.360 8.360 8.334 0.026 RESID 6 (D): N 122.367 122.367 121.960 0.407 RESID 6 (D): CA 53.834 53.834 54.367 -0.534 RESID 6 (D): H 8.319 8.319 8.482 -0.163 RESID 7 (K): N 120.499 120.499 118.951 1.548 RESID 7 (K): CA 55.812 55.812 56.230 -0.418 RESID 7 (K): H 8.147 8.147 7.726 0.421 RESID 8 (L): N 123.053 123.053 121.440 1.613 RESID 8 (L): CA 55.461 55.461 54.648 0.813 RESID 8 (L): H 8.763 8.763 8.750 0.013 RESID 9 (Y): N 110.539 110.539 116.636 -6.097 RESID 9 (Y): CA 53.925 53.925 56.419 -2.494 RESID 9 (Y): H 6.704 6.704 7.448 -0.744 RESID 10 (R): N 120.781 120.781 120.487 0.294 RESID 10 (R): CA 54.084 54.084 54.740 -0.656 RESID 10 (R): H 8.290 8.290 8.817 -0.527 RESID 11 (V): N 122.794 122.794 124.650 -1.856 RESID 11 (V): CA 58.094 58.094 59.643 -1.549 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.228 -4.961 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.369 0.026 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.442 -0.630 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.352 -1.770 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.690 2.288 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.573 0.900 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.219 -0.515 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.873 -1.181 RESID 20 (S): CA 56.681 56.681 56.610 0.071 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.568 -0.295 RESID 21 (C): CA 57.694 57.694 59.474 -1.780 RESID 21 (C): H 8.043 8.043 8.678 -0.635 RESID 22 (K): N 128.187 128.187 129.060 -0.873 RESID 22 (K): CA 55.880 55.880 57.488 -1.608 RESID 22 (K): H 8.556 8.556 8.177 0.379 RESID 23 (K): N 121.212 121.212 119.137 2.075 RESID 23 (K): CA 57.076 57.076 58.076 -1.000 RESID 23 (K): H 8.954 8.954 7.881 1.073 RESID 24 (C): N 116.990 116.990 116.893 0.097 RESID 24 (C): CA 58.788 58.788 57.861 0.927 RESID 24 (C): H 8.159 8.159 8.147 0.012 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.217 0.818 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.483 -1.883 RESID 26 (E): CA 55.136 55.136 56.773 -1.637 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.785 0.049 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.545 3.050 RESID 28 (I): CA 58.173 58.173 58.664 -0.491 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.181 0.398 RESID 30 (K): N 125.063 125.063 123.415 1.648 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.017 0.003 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.683 1.063 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.547 -2.450 RESID 33 (L): CA 55.794 55.794 55.423 0.370 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.459 0.129 RESID 34 (R): CA 53.495 53.495 54.079 -0.584 RESID 34 (R): H 9.076 9.076 8.588 0.488 RESID 35 (M): N 118.607 118.607 119.330 -0.723 RESID 35 (M): CA 53.003 53.003 54.373 -1.370 RESID 35 (M): H 8.521 8.521 8.643 -0.122 RESID 36 (A): N 123.494 123.494 122.063 1.431 RESID 36 (A): CA 49.299 49.299 50.027 -0.728 RESID 36 (A): H 9.440 9.440 8.801 0.639 RESID 37 (I): N 116.136 116.136 122.161 -6.025 RESID 37 (I): CA 59.805 59.805 59.569 0.236 RESID 37 (I): H 7.849 7.849 7.981 -0.132 RESID 38 (M): N 125.094 125.094 129.301 -4.207 RESID 38 (M): CA 52.292 52.292 57.006 -4.714 RESID 38 (M): H 8.242 8.242 8.495 -0.253 RESID 39 (V): N 121.400 121.400 118.098 3.302 RESID 39 (V): CA 59.383 59.383 61.320 -1.937 RESID 39 (V): H 8.523 8.523 7.579 0.944 RESID 40 (Q): N 123.935 123.935 126.993 -3.058 RESID 40 (Q): CA 55.578 55.578 56.276 -0.698 RESID 40 (Q): H 8.402 8.402 8.644 -0.242 RESID 42 (P): CA 62.881 62.881 64.797 -1.916 RESID 43 (M): N 116.094 116.094 115.926 0.168 RESID 43 (M): CA 55.596 55.596 56.083 -0.486 RESID 43 (M): H 8.014 8.014 7.783 0.231 RESID 44 (F): N 115.285 115.285 113.409 1.876 RESID 44 (F): CA 54.826 54.826 55.976 -1.150 RESID 44 (F): H 7.038 7.038 7.040 -0.002 RESID 45 (D): N 118.794 118.794 122.346 -3.552 RESID 45 (D): CA 53.162 53.162 55.095 -1.933 RESID 45 (D): H 8.373 8.373 8.630 -0.257 RESID 46 (G): N 110.990 110.990 110.620 0.370 RESID 46 (G): CA 44.234 44.234 44.978 -0.744 RESID 46 (G): H 7.382 7.382 8.088 -0.706 RESID 47 (K): N 116.894 116.894 121.005 -4.111 RESID 47 (K): CA 54.030 54.030 55.403 -1.373 RESID 47 (K): H 8.049 8.049 8.170 -0.121 RESID 48 (V): N 116.436 116.436 124.240 -7.804 RESID 48 (V): CA 56.703 56.703 58.438 -1.735 RESID 48 (V): H 8.920 8.920 8.683 0.237 RESID 49 (P): CA 61.596 61.596 61.534 0.062 RESID 50 (H): N 124.294 124.294 123.060 1.234 RESID 50 (H): CA 53.907 53.907 55.093 -1.187 RESID 50 (H): H 8.678 8.678 7.605 1.073 RESID 51 (W): N 121.479 121.479 124.423 -2.944 RESID 51 (W): CA 57.129 57.129 56.800 0.329 RESID 51 (W): H 8.756 8.756 8.165 0.591 RESID 52 (Y): N 114.163 114.163 115.633 -1.470 RESID 52 (Y): CA 56.066 56.066 57.382 -1.316 RESID 52 (Y): H 9.313 9.313 9.183 0.130 RESID 53 (H): N 118.763 118.763 120.691 -1.928 RESID 53 (H): CA 59.604 59.604 58.156 1.448 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.309 -1.271 RESID 54 (F): CA 63.458 63.458 62.477 0.981 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.958 -5.980 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.582 -1.843 RESID 56 (C): CA 62.790 62.790 62.280 0.510 RESID 56 (C): H 7.016 7.016 8.310 -1.294 RESID 57 (F): N 117.761 117.761 121.684 -3.923 RESID 57 (F): CA 60.929 60.929 61.665 -0.736 RESID 57 (F): H 8.017 8.017 8.144 -0.127 RESID 58 (W): N 114.702 114.702 114.113 0.589 RESID 58 (W): CA 56.453 56.453 57.994 -1.541 RESID 58 (W): H 6.496 6.496 7.519 -1.023 RESID 59 (K): N 117.393 117.393 117.633 -0.240 RESID 59 (K): CA 56.514 56.514 57.632 -1.118 RESID 59 (K): H 7.539 7.539 7.656 -0.117 RESID 60 (V): N 114.682 114.682 117.713 -3.031 RESID 60 (V): CA 62.105 62.105 63.017 -0.913 RESID 60 (V): H 7.072 7.072 7.409 -0.337 RESID 61 (G): N 105.827 105.827 106.755 -0.928 RESID 61 (G): CA 45.394 45.394 44.414 0.980 RESID 61 (G): H 7.428 7.428 7.426 0.002 RESID 62 (H): N 119.294 119.294 119.464 -0.170 RESID 62 (H): CA 55.540 55.540 55.706 -0.166 RESID 62 (H): H 7.560 7.560 7.311 0.249 RESID 63 (S): N 116.800 116.800 117.873 -1.073 RESID 63 (S): CA 57.052 57.052 57.736 -0.684 RESID 63 (S): H 8.374 8.374 8.640 -0.266 RESID 64 (I): N 125.724 125.724 122.114 3.610 RESID 64 (I): CA 60.192 60.192 61.459 -1.267 RESID 64 (I): H 8.765 8.765 8.667 0.098 RESID 65 (R): N 126.352 126.352 128.036 -1.684 RESID 65 (R): CA 56.787 56.787 56.382 0.405 RESID 65 (R): H 8.989 8.989 8.879 0.110 RESID 66 (H): N 115.852 115.852 117.201 -1.349 RESID 66 (H): CA 51.801 51.801 52.623 -0.822 RESID 66 (H): H 8.828 8.828 7.938 0.890 RESID 67 (P): CA 65.218 65.218 65.310 -0.092 RESID 68 (D): N 110.757 110.757 116.371 -5.614 RESID 68 (D): CA 54.924 54.924 56.332 -1.408 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.249 1.373 RESID 69 (V): CA 62.228 62.228 63.190 -0.961 RESID 69 (V): H 7.165 7.165 7.255 -0.090 RESID 70 (E): N 115.759 115.759 117.875 -2.116 RESID 70 (E): CA 57.436 57.436 57.614 -0.178 RESID 70 (E): H 7.841 7.841 7.813 0.028 RESID 71 (V): N 117.015 117.015 118.872 -1.857 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.655 2.777 RESID 72 (D): CA 55.707 55.707 55.198 0.509 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.502 -0.556 RESID 73 (G): CA 44.920 44.920 46.136 -1.216 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.148 -0.615 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.684 -3.530 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.293 -0.306 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.427 0.191 RESID 79 (W): N 124.564 124.564 124.731 -0.167 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.823 -0.338 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.693 -0.968 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.128 2.148 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.707 -3.964 RESID 83 (Q): CA 57.550 57.550 58.334 -0.784 RESID 83 (Q): H 7.598 7.598 7.842 -0.244 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.466 -2.245 RESID 86 (K): CA 60.312 60.312 60.248 0.064 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.027 -1.505 RESID 87 (K): CA 58.507 58.507 59.593 -1.086 RESID 87 (K): H 8.643 8.643 8.284 0.359 RESID 88 (T): N 116.017 116.017 115.917 0.100 RESID 88 (T): CA 66.081 66.081 65.887 0.194 RESID 88 (T): H 7.837 7.837 8.095 -0.258 RESID 89 (A): N 123.210 123.210 121.517 1.693 RESID 89 (A): CA 54.197 54.197 54.196 0.001 RESID 89 (A): H 7.830 7.830 7.587 0.243 RESID 90 (E): N 116.765 116.765 118.522 -1.757 RESID 90 (E): CA 57.866 57.866 58.301 -0.435 RESID 90 (E): H 7.712 7.712 7.491 0.221 RESID 91 (A): N 120.568 120.568 120.660 -0.092 RESID 91 (A): CA 52.512 52.512 53.126 -0.613 RESID 91 (A): H 7.473 7.473 7.852 -0.379 RESID 92 (G): N 106.372 106.372 105.425 0.947 RESID 92 (G): CA 45.200 45.200 45.477 -0.277 RESID 92 (G): H 7.896 7.896 8.345 -0.449 RESID 93 (G): N 106.355 106.355 108.914 -2.559 RESID 93 (G): CA 44.404 44.404 44.408 -0.004 RESID 93 (G): H 7.772 7.772 8.201 -0.429 RESID 94 (V): N 118.147 118.147 121.451 -3.304 RESID 94 (V): CA 61.921 61.921 62.644 -0.723 RESID 94 (V): H 7.838 7.838 8.076 -0.238 RESID 95 (T): N 116.905 116.905 121.249 -4.344 RESID 95 (T): CA 61.544 61.544 61.914 -0.370 RESID 95 (T): H 8.147 8.147 8.136 0.011 RESID 96 (G): N 110.815 110.815 111.084 -0.269 RESID 96 (G): CA 44.858 44.858 45.320 -0.462 RESID 96 (G): H 8.318 8.318 8.509 -0.191 RESID 97 (K): N 120.781 120.781 121.805 -1.024 RESID 97 (K): CA 55.966 55.966 56.659 -0.693 RESID 97 (K): H 8.245 8.245 8.405 -0.160 RESID 98 (G): N 109.911 109.911 108.546 1.365 RESID 98 (G): CA 45.016 45.016 44.764 0.251 RESID 98 (G): H 8.485 8.485 7.897 0.588 RESID 99 (Q): N 119.745 119.745 121.426 -1.681 RESID 99 (Q): CA 55.478 55.478 55.385 0.094 RESID 99 (Q): H 8.291 8.291 8.420 -0.129 RESID 100 (D): N 120.767 120.767 125.633 -4.866 RESID 100 (D): CA 54.258 54.258 53.793 0.465 RESID 100 (D): H 8.372 8.372 8.539 -0.167 RESID 101 (G): N 108.642 108.642 109.049 -0.407 RESID 101 (G): CA 45.087 45.087 44.697 0.390 RESID 101 (G): H 8.273 8.273 8.248 0.025 RESID 102 (I): N 119.653 119.653 121.658 -2.005 RESID 102 (I): CA 61.114 61.114 60.886 0.228 RESID 102 (I): H 7.990 7.990 8.349 -0.359 RESID 103 (G): N 112.288 112.288 109.917 2.371 RESID 103 (G): CA 44.990 44.990 45.386 -0.396 RESID 103 (G): H 8.517 8.517 7.794 0.723 RESID 104 (S): N 115.552 115.552 118.552 -3.000 RESID 104 (S): CA 58.120 58.120 57.578 0.541 RESID 104 (S): H 8.163 8.163 8.259 -0.096 RESID 105 (K): N 122.601 122.601 124.566 -1.965 RESID 105 (K): CA 56.058 56.058 57.095 -1.037 RESID 105 (K): H 8.337 8.337 8.727 -0.390 RESID 106 (A): N 124.219 124.219 122.167 2.052 RESID 106 (A): CA 52.213 52.213 52.934 -0.721 RESID 106 (A): H 8.153 8.153 8.152 0.001 RESID 107 (E): N 119.472 119.472 118.527 0.945 RESID 107 (E): CA 55.794 55.794 56.236 -0.442 RESID 107 (E): H 8.239 8.239 8.569 -0.330 RESID 108 (K): N 123.677 123.677 119.512 4.165 RESID 108 (K): CA 56.383 56.383 56.416 -0.033 RESID 108 (K): H 8.605 8.605 7.830 0.775 RESID 109 (T): N 115.958 115.958 112.520 3.438 RESID 109 (T): CA 62.041 62.041 61.175 0.866 RESID 109 (T): H 8.021 8.021 7.744 0.277 RESID 110 (L): N 127.056 127.056 126.651 0.405 RESID 110 (L): CA 54.258 54.258 55.075 -0.817 RESID 110 (L): H 8.920 8.920 8.221 0.699 RESID 111 (G): N 106.863 106.863 109.013 -2.150 RESID 111 (G): CA 45.622 45.622 45.340 0.282 RESID 111 (G): H 8.418 8.418 8.622 -0.204 RESID 112 (D): N 115.365 115.365 119.224 -3.859 RESID 112 (D): CA 53.565 53.565 54.112 -0.547 RESID 112 (D): H 8.680 8.680 8.311 0.369 RESID 113 (F): N 115.749 115.749 118.051 -2.302 RESID 113 (F): CA 56.112 56.112 56.374 -0.262 RESID 113 (F): H 7.232 7.232 7.536 -0.304 RESID 114 (A): N 123.603 123.603 124.587 -0.984 RESID 114 (A): CA 50.537 50.537 50.378 0.159 RESID 114 (A): H 8.392 8.392 8.810 -0.418 RESID 115 (A): N 118.473 118.473 122.517 -4.044 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.084 -6.237 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.132 -2.833 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.339 -1.753 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.280 -0.283 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.730 3.664 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.576 -0.074 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.610 0.784 RESID 126 (K): CA 55.136 55.136 56.490 -1.354 RESID 126 (K): H 8.638 8.638 8.113 0.525 RESID 127 (G): N 111.594 111.594 107.454 4.140 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.442 -0.146 RESID 129 (M): CA 56.505 56.505 56.611 -0.106 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.698 -1.164 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.755 -3.283 RESID 131 (K): CA 56.014 56.014 56.889 -0.875 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.700 -2.459 RESID 132 (I): CA 60.376 60.376 60.908 -0.532 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.169 1.761 RESID 133 (E): CA 56.198 56.198 55.109 1.089 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.433 -1.222 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.036 -1.333 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.875 -2.676 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.604 0.485 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.580 -3.110 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.750 -0.135 RESID 139 (L): CA 52.424 52.424 53.144 -0.720 RESID 139 (L): H 9.080 9.080 8.900 0.180 RESID 140 (S): N 115.766 115.766 112.656 3.110 RESID 140 (S): CA 54.504 54.504 57.211 -2.707 RESID 140 (S): H 9.278 9.278 8.733 0.545 RESID 141 (K): N 118.714 118.714 124.399 -5.685 RESID 141 (K): CA 54.680 54.680 54.161 0.519 RESID 141 (K): H 7.840 7.840 8.110 -0.270 RESID 142 (K): N 126.494 126.494 125.659 0.835 RESID 142 (K): CA 54.522 54.522 57.612 -3.090 RESID 142 (K): H 8.063 8.063 8.135 -0.072 RESID 143 (M): N 119.894 119.894 122.862 -2.968 RESID 143 (M): CA 54.675 54.675 55.081 -0.406 RESID 143 (M): H 8.804 8.804 8.599 0.205 RESID 144 (V): N 122.028 122.028 122.011 0.017 RESID 144 (V): CA 61.645 61.645 60.867 0.778 RESID 144 (V): H 8.193 8.193 8.323 -0.130 RESID 145 (D): N 131.694 131.694 127.632 4.062 RESID 145 (D): CA 50.326 50.326 51.421 -1.095 RESID 145 (D): H 9.811 9.811 8.532 1.279 RESID 146 (P): HA 4.108 4.108 4.228 -0.120 RESID 146 (P): CA 64.107 64.107 64.539 -0.432 RESID 147 (E): N 115.294 115.294 116.797 -1.503 RESID 147 (E): CA 56.541 56.541 57.233 -0.692 RESID 147 (E): H 8.320 8.320 8.421 -0.101 RESID 148 (K): N 117.929 117.929 119.310 -1.381 RESID 148 (K): CA 53.097 53.097 53.954 -0.857 RESID 148 (K): H 7.660 7.660 7.279 0.381 RESID 149 (P): HA 4.233 4.233 4.336 -0.103 RESID 149 (P): CA 64.886 64.886 64.574 0.312 RESID 150 (Q): N 119.531 119.531 115.472 4.059 RESID 150 (Q): CA 56.883 56.883 57.424 -0.541 RESID 150 (Q): H 9.378 9.378 8.335 1.043 RESID 151 (L): N 117.441 117.441 118.426 -0.985 RESID 151 (L): CA 54.333 54.333 55.529 -1.196 RESID 151 (L): H 7.142 7.142 7.464 -0.322 RESID 152 (G): N 103.991 103.991 105.625 -1.634 RESID 152 (G): CA 44.272 44.272 44.771 -0.499 RESID 152 (G): H 7.441 7.441 7.459 -0.018 RESID 153 (M): N 120.094 120.094 120.621 -0.527 RESID 153 (M): CA 55.456 55.456 56.053 -0.597 RESID 153 (M): H 8.224 8.224 8.289 -0.065 RESID 154 (I): N 121.419 121.419 125.419 -4.000 RESID 154 (I): CA 58.867 58.867 59.176 -0.309 RESID 154 (I): H 8.168 8.168 8.786 -0.618 RESID 155 (D): N 118.739 118.739 128.105 -9.366 RESID 155 (D): CA 55.803 55.803 54.524 1.279 RESID 155 (D): H 7.966 7.966 8.586 -0.620 RESID 156 (R): N 123.603 123.603 124.303 -0.700 RESID 156 (R): CA 54.689 54.689 55.025 -0.336 RESID 156 (R): H 7.803 7.803 8.150 -0.347 RESID 157 (W): N 122.394 122.394 125.920 -3.526 RESID 157 (W): CA 56.769 56.769 56.433 0.336 RESID 157 (W): H 8.527 8.527 8.244 0.283 RESID 158 (Y): N 114.400 114.400 114.341 0.059 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.419 -0.816 RESID 159 (H): CA 57.330 57.330 55.434 1.896 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.705 1.413 RESID 161 (G): N 102.275 102.275 107.738 -5.463 RESID 161 (G): CA 46.543 46.543 47.164 -0.621 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.021 2.814 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.577 -3.719 RESID 164 (V): CA 66.673 66.673 66.598 0.075 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.731 -1.258 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.713 -0.064 RESID 166 (N): CA 52.635 52.635 52.684 -0.049 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.083 -0.938 RESID 167 (R): CA 60.481 60.481 60.119 0.362 RESID 167 (R): H 7.119 7.119 7.508 -0.389 RESID 168 (E): N 118.509 118.509 119.526 -1.017 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 119.816 2.923 RESID 169 (E): CA 58.892 58.892 58.308 0.584 RESID 169 (E): H 8.395 8.395 8.426 -0.031 RESID 170 (L): N 115.955 115.955 116.533 -0.578 RESID 170 (L): CA 54.925 54.925 54.843 0.082 RESID 170 (L): H 7.761 7.761 7.769 -0.008 RESID 171 (G): N 106.618 106.618 107.544 -0.926 RESID 171 (G): CA 45.188 45.188 45.753 -0.565 RESID 171 (G): H 7.734 7.734 7.892 -0.158 RESID 172 (F): N 123.738 123.738 121.311 2.427 RESID 172 (F): CA 57.734 57.734 56.064 1.670 RESID 172 (F): H 8.125 8.125 8.185 -0.060 RESID 173 (R): N 126.794 126.794 125.245 1.549 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.582 -1.657 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.249 -0.086 RESID 175 (E): N 112.619 112.619 117.162 -4.543 RESID 175 (E): CA 56.944 56.944 57.099 -0.155 RESID 175 (E): H 8.966 8.966 8.636 0.330 RESID 176 (Y): N 122.386 122.386 119.406 2.980 RESID 176 (Y): CA 52.993 52.993 58.667 -5.674 RESID 176 (Y): H 7.514 7.514 7.065 0.449 RESID 177 (S): N 112.252 112.252 116.526 -4.274 RESID 177 (S): CA 55.415 55.415 56.039 -0.624 RESID 177 (S): H 8.126 8.126 9.620 -1.494 RESID 178 (A): N 121.897 121.897 124.349 -2.452 RESID 178 (A): CA 53.959 53.959 55.364 -1.405 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.064 -4.701 RESID 179 (S): CA 58.892 58.892 59.766 -0.874 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.287 -0.947 RESID 180 (Q): CA 55.953 55.953 55.758 0.195 RESID 180 (Q): H 7.598 7.598 7.257 0.341 RESID 181 (L): N 119.508 119.508 121.461 -1.953 RESID 181 (L): CA 55.136 55.136 55.254 -0.118 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 125.115 3.404 RESID 182 (K): CA 58.640 58.640 58.046 0.594 RESID 182 (K): H 9.088 9.088 8.723 0.365 RESID 183 (G): N 113.965 113.965 114.959 -0.994 RESID 183 (G): CA 44.902 44.902 45.386 -0.485 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.543 -6.890 RESID 185 (S): CA 60.578 60.578 61.408 -0.830 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.440 0.259 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.081 -1.282 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.049 -1.797 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.785 1.154 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.258 -1.773 RESID 190 (E): CA 59.648 59.648 59.999 -0.352 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.271 -0.690 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.776 0.820 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.943 -0.703 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.857 -0.848 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.257 -0.338 RESID 196 (K): CA 59.454 59.454 59.606 -0.152 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.988 -3.690 RESID 197 (K): CA 58.085 58.085 59.011 -0.927 RESID 197 (K): H 7.322 7.322 7.831 -0.509 RESID 198 (Q): N 115.826 115.826 117.169 -1.343 RESID 198 (Q): CA 57.281 57.281 57.251 0.030 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.436 -4.608 RESID 199 (L): CA 51.380 51.380 52.110 -0.730 RESID 199 (L): H 8.025 8.025 8.287 -0.262 RESID 200 (P): CA 63.527 63.527 63.560 -0.033 RESID 201 (G): N 108.409 108.409 107.163 1.246 RESID 201 (G): CA 44.297 44.297 45.066 -0.769 RESID 201 (G): H 8.370 8.370 8.097 0.273 RESID 202 (V): N 120.044 120.044 120.350 -0.306 RESID 202 (V): CA 61.298 61.298 60.170 1.128 RESID 202 (V): H 8.050 8.050 8.186 -0.136 RESID 203 (K): N 124.891 124.891 123.403 1.488 RESID 203 (K): CA 55.636 55.636 57.775 -2.139 RESID 203 (K): H 8.350 8.350 8.496 -0.146 RESID 204 (S): N 117.895 117.895 119.483 -1.588 RESID 204 (S): CA 57.849 57.849 58.240 -0.392 RESID 204 (S): H 8.375 8.375 8.539 -0.164 RESID 205 (E): N 123.136 123.136 121.475 1.661 RESID 205 (E): CA 56.237 56.237 56.196 0.041 RESID 205 (E): H 8.516 8.516 8.480 0.036 RESID 206 (G): N 109.546 109.546 109.607 -0.061 RESID 206 (G): CA 44.867 44.867 44.899 -0.032 RESID 206 (G): H 8.378 8.378 7.828 0.550 RESID 207 (K): N 120.795 120.795 121.397 -0.602 RESID 207 (K): CA 55.675 55.675 56.516 -0.841 RESID 207 (K): H 8.120 8.120 8.518 -0.398 RESID 208 (R): N 122.719 122.719 119.082 3.637 RESID 208 (R): CA 55.610 55.610 55.525 0.085 RESID 208 (R): H 8.403 8.403 7.869 0.534 RESID 209 (K): N 122.771 122.771 121.451 1.320 RESID 209 (K): CA 56.294 56.294 55.560 0.734 RESID 209 (K): H 8.344 8.344 8.421 -0.077 RESID 210 (G): N 110.488 110.488 110.882 -0.394 RESID 210 (G): CA 45.060 45.060 44.725 0.335 RESID 210 (G): H 8.587 8.587 8.505 0.082 RESID 211 (D): N 120.011 120.011 121.759 -1.748 RESID 211 (D): CA 53.933 53.933 54.101 -0.168 RESID 211 (D): H 8.192 8.192 8.525 -0.333 RESID 212 (E): N 120.328 120.328 119.532 0.796 RESID 212 (E): CA 56.435 56.435 55.793 0.642 RESID 212 (E): H 8.386 8.386 8.441 -0.055 RESID 213 (V): N 119.504 119.504 124.630 -5.126 RESID 213 (V): CA 61.539 61.539 61.920 -0.381 RESID 213 (V): H 8.070 8.070 8.459 -0.389 N HA C CA CB H RESID 4 (S): -5.061 ----- ----- -1.219 ----- -0.401 RESID 5 (S): -2.073 ----- ----- -0.688 ----- 0.026 RESID 6 (D): 0.407 ----- ----- -0.534 ----- -0.163 RESID 7 (K): 1.548 ----- ----- -0.418 ----- 0.421 RESID 8 (L): 1.613 ----- ----- 0.813 ----- 0.013 RESID 9 (Y): -6.097 ----- ----- -2.494 ----- -0.744 RESID 10 (R): 0.294 ----- ----- -0.656 ----- -0.527 RESID 11 (V): -1.856 ----- ----- -1.549 ----- 0.105 RESID 12 (E): -4.961 ----- ----- -0.518 ----- 0.026 RESID 13 (Y): -1.898 ----- ----- -0.630 ----- -0.560 RESID 14 (A): -1.770 ----- ----- 0.871 ----- 0.645 RESID 15 (K): -1.794 ----- ----- -0.482 ----- -1.949 RESID 16 (S): 3.786 ----- ----- 0.039 ----- 0.313 RESID 17 (G): 2.288 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.665 ----- ----- -0.099 ----- 0.900 RESID 19 (A): 0.963 ----- ----- -0.515 ----- 0.706 RESID 20 (S): -1.181 ----- ----- 0.071 ----- 0.291 RESID 21 (C): -0.295 ----- ----- -1.780 ----- -0.635 RESID 22 (K): -0.873 ----- ----- -1.608 ----- 0.379 RESID 23 (K): 2.075 ----- ----- -1.000 ----- 1.073 RESID 24 (C): 0.097 ----- ----- 0.927 ----- 0.012 RESID 25 (S): 2.140 ----- ----- 0.818 ----- -0.184 RESID 26 (E): -1.883 ----- ----- -1.637 ----- 0.691 RESID 27 (S): 0.539 ----- ----- 0.049 ----- 0.058 RESID 28 (I): 3.050 ----- ----- -0.491 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.398 ----- ----- RESID 30 (K): 1.648 ----- ----- -0.187 ----- 0.423 RESID 31 (D): 0.003 ----- ----- 1.105 ----- 0.217 RESID 32 (S): 1.063 ----- ----- 0.072 ----- 0.137 RESID 33 (L): -2.450 ----- ----- 0.370 ----- 0.098 RESID 34 (R): 0.129 ----- ----- -0.584 ----- 0.488 RESID 35 (M): -0.723 ----- ----- -1.370 ----- -0.122 RESID 36 (A): 1.431 ----- ----- -0.728 ----- 0.639 RESID 37 (I): -6.025 ----- ----- 0.236 ----- -0.132 RESID 38 (M): -4.207 ----- ----- -4.714 ----- -0.253 RESID 39 (V): 3.302 ----- ----- -1.937 ----- 0.944 RESID 40 (Q): -3.058 ----- ----- -0.698 ----- -0.242 RESID 42 (P): ----- ----- ----- -1.916 ----- ----- RESID 43 (M): 0.168 ----- ----- -0.486 ----- 0.231 RESID 44 (F): 1.876 ----- ----- -1.150 ----- -0.002 RESID 45 (D): -3.552 ----- ----- -1.933 ----- -0.257 RESID 46 (G): 0.370 ----- ----- -0.744 ----- -0.706 RESID 47 (K): -4.111 ----- ----- -1.373 ----- -0.121 RESID 48 (V): -7.804 ----- ----- -1.735 ----- 0.237 RESID 49 (P): ----- ----- ----- 0.062 ----- ----- RESID 50 (H): 1.234 ----- ----- -1.187 ----- 1.073 RESID 51 (W): -2.944 ----- ----- 0.329 ----- 0.591 RESID 52 (Y): -1.470 ----- ----- -1.316 ----- 0.130 RESID 53 (H): -1.928 ----- ----- 1.448 ----- 0.419 RESID 54 (F): -1.271 ----- ----- 0.981 ----- 0.209 RESID 55 (S): -5.980 ----- ----- -0.465 ----- 0.517 RESID 56 (C): -1.843 ----- ----- 0.510 ----- -1.294 RESID 57 (F): -3.923 ----- ----- -0.736 ----- -0.127 RESID 58 (W): 0.589 ----- ----- -1.541 ----- -1.023 RESID 59 (K): -0.240 ----- ----- -1.118 ----- -0.117 RESID 60 (V): -3.031 ----- ----- -0.913 ----- -0.337 RESID 61 (G): -0.928 ----- ----- 0.980 ----- 0.002 RESID 62 (H): -0.170 ----- ----- -0.166 ----- 0.249 RESID 63 (S): -1.073 ----- ----- -0.684 ----- -0.266 RESID 64 (I): 3.610 ----- ----- -1.267 ----- 0.098 RESID 65 (R): -1.684 ----- ----- 0.405 ----- 0.110 RESID 66 (H): -1.349 ----- ----- -0.822 ----- 0.890 RESID 67 (P): ----- ----- ----- -0.092 ----- ----- RESID 68 (D): -5.614 ----- ----- -1.408 ----- 0.180 RESID 69 (V): 1.373 ----- ----- -0.961 ----- -0.090 RESID 70 (E): -2.116 ----- ----- -0.178 ----- 0.028 RESID 71 (V): -1.857 ----- ----- -0.802 ----- -0.101 RESID 72 (D): 2.777 ----- ----- 0.509 ----- 0.067 RESID 73 (G): -0.556 ----- ----- -1.216 ----- -0.082 RESID 74 (F): -0.615 ----- ----- 0.487 ----- -0.054 RESID 75 (S): -3.530 ----- ----- -0.483 ----- -0.154 RESID 76 (E): -1.134 ----- ----- -0.306 ----- -0.126 RESID 77 (L): -1.689 ----- ----- -0.928 ----- -0.226 RESID 78 (R): -0.736 ----- ----- 0.362 ----- 0.191 RESID 79 (W): -0.167 ----- ----- 0.765 ----- 0.049 RESID 80 (D): -0.338 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.968 ----- ----- -0.321 ----- -0.487 RESID 82 (Q): 2.148 ----- ----- 0.447 ----- 0.369 RESID 83 (Q): -3.964 ----- ----- -0.784 ----- -0.244 RESID 84 (K): -1.375 ----- ----- -0.718 ----- -0.545 RESID 85 (V): 2.060 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.245 ----- ----- 0.064 ----- 0.250 RESID 87 (K): -1.505 ----- ----- -1.086 ----- 0.359 RESID 88 (T): 0.100 ----- ----- 0.194 ----- -0.258 RESID 89 (A): 1.693 ----- ----- 0.001 ----- 0.243 RESID 90 (E): -1.757 ----- ----- -0.435 ----- 0.221 RESID 91 (A): -0.092 ----- ----- -0.613 ----- -0.379 RESID 92 (G): 0.947 ----- ----- -0.277 ----- -0.449 RESID 93 (G): -2.559 ----- ----- -0.004 ----- -0.429 RESID 94 (V): -3.304 ----- ----- -0.723 ----- -0.238 RESID 95 (T): -4.344 ----- ----- -0.370 ----- 0.011 RESID 96 (G): -0.269 ----- ----- -0.462 ----- -0.191 RESID 97 (K): -1.024 ----- ----- -0.693 ----- -0.160 RESID 98 (G): 1.365 ----- ----- 0.251 ----- 0.588 RESID 99 (Q): -1.681 ----- ----- 0.094 ----- -0.129 RESID 100 (D): -4.866 ----- ----- 0.465 ----- -0.167 RESID 101 (G): -0.407 ----- ----- 0.390 ----- 0.025 RESID 102 (I): -2.005 ----- ----- 0.228 ----- -0.359 RESID 103 (G): 2.371 ----- ----- -0.396 ----- 0.723 RESID 104 (S): -3.000 ----- ----- 0.541 ----- -0.096 RESID 105 (K): -1.965 ----- ----- -1.037 ----- -0.390 RESID 106 (A): 2.052 ----- ----- -0.721 ----- 0.001 RESID 107 (E): 0.945 ----- ----- -0.442 ----- -0.330 RESID 108 (K): 4.165 ----- ----- -0.033 ----- 0.775 RESID 109 (T): 3.438 ----- ----- 0.866 ----- 0.277 RESID 110 (L): 0.405 ----- ----- -0.817 ----- 0.699 RESID 111 (G): -2.150 ----- ----- 0.282 ----- -0.204 RESID 112 (D): -3.859 ----- ----- -0.547 ----- 0.369 RESID 113 (F): -2.302 ----- ----- -0.262 ----- -0.304 RESID 114 (A): -0.984 ----- ----- 0.159 ----- -0.418 RESID 115 (A): -4.044 ----- ----- -0.554 ----- 0.076 RESID 116 (E): -6.237 ----- ----- -0.597 ----- 0.347 RESID 117 (Y): -2.833 ----- ----- -0.351 ----- -0.506 RESID 118 (A): -1.753 ----- ----- 0.583 ----- 0.591 RESID 119 (K): -2.284 ----- ----- -0.506 ----- -1.987 RESID 120 (S): 3.885 ----- ----- -0.283 ----- 0.168 RESID 122 (R): -4.601 ----- ----- 0.153 ----- 1.115 RESID 123 (S): 3.775 ----- ----- -0.296 ----- 1.757 RESID 124 (T): 3.664 ----- ----- -0.151 ----- 0.791 RESID 125 (C): -0.074 ----- ----- -1.399 ----- -0.227 RESID 126 (K): 0.784 ----- ----- -1.354 ----- 0.525 RESID 127 (G): 4.140 ----- ----- -0.486 ----- 1.492 RESID 128 (C): 2.059 ----- ----- 0.773 ----- 0.411 RESID 129 (M): -0.146 ----- ----- -0.106 ----- -0.075 RESID 130 (E): -0.920 ----- ----- -1.164 ----- 0.826 RESID 131 (K): -3.283 ----- ----- -0.875 ----- 0.011 RESID 132 (I): -2.459 ----- ----- -0.532 ----- 0.150 RESID 133 (E): 1.761 ----- ----- 1.089 ----- 0.159 RESID 134 (K): -1.222 ----- ----- -0.133 ----- -0.324 RESID 135 (G): -1.333 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.676 ----- ----- -1.712 ----- -0.191 RESID 137 (V): -0.446 ----- ----- 0.485 ----- 0.125 RESID 138 (R): -3.110 ----- ----- -0.988 ----- 0.377 RESID 139 (L): -0.135 ----- ----- -0.720 ----- 0.180 RESID 140 (S): 3.110 ----- ----- -2.707 ----- 0.545 RESID 141 (K): -5.685 ----- ----- 0.519 ----- -0.270 RESID 142 (K): 0.835 ----- ----- -3.090 ----- -0.072 RESID 143 (M): -2.968 ----- ----- -0.406 ----- 0.205 RESID 144 (V): 0.017 ----- ----- 0.778 ----- -0.130 RESID 145 (D): 4.062 ----- ----- -1.095 ----- 1.279 RESID 146 (P): ----- -0.120 ----- -0.432 ----- ----- RESID 147 (E): -1.503 ----- ----- -0.692 ----- -0.101 RESID 148 (K): -1.381 ----- ----- -0.857 ----- 0.381 RESID 149 (P): ----- -0.103 ----- 0.312 ----- ----- RESID 150 (Q): 4.059 ----- ----- -0.541 ----- 1.043 RESID 151 (L): -0.985 ----- ----- -1.196 ----- -0.322 RESID 152 (G): -1.634 ----- ----- -0.499 ----- -0.018 RESID 153 (M): -0.527 ----- ----- -0.597 ----- -0.065 RESID 154 (I): -4.000 ----- ----- -0.309 ----- -0.618 RESID 155 (D): -9.366 ----- ----- 1.279 ----- -0.620 RESID 156 (R): -0.700 ----- ----- -0.336 ----- -0.347 RESID 157 (W): -3.526 ----- ----- 0.336 ----- 0.283 RESID 158 (Y): 0.059 ----- ----- -1.482 ----- 0.658 RESID 159 (H): -0.816 ----- ----- 1.896 ----- 1.264 RESID 160 (P): ----- -0.102 ----- 1.413 ----- ----- RESID 161 (G): -5.463 ----- ----- -0.621 ----- 0.594 RESID 162 (C): 0.576 ----- ----- -0.130 ----- -1.033 RESID 163 (F): 2.814 ----- ----- -0.932 ----- 0.019 RESID 164 (V): -3.719 ----- ----- 0.075 ----- -0.128 RESID 165 (K): -1.258 ----- ----- -0.587 ----- -0.452 RESID 166 (N): -0.064 ----- ----- -0.049 ----- -0.247 RESID 167 (R): -0.938 ----- ----- 0.362 ----- -0.389 RESID 168 (E): -1.017 ----- ----- -0.398 ----- -0.131 RESID 169 (E): 2.923 ----- ----- 0.584 ----- -0.031 RESID 170 (L): -0.578 ----- ----- 0.082 ----- -0.008 RESID 171 (G): -0.926 ----- ----- -0.565 ----- -0.158 RESID 172 (F): 2.427 ----- ----- 1.670 ----- -0.060 RESID 173 (R): 1.549 ----- ----- -0.851 ----- -1.657 RESID 174 (P): ----- -0.331 ----- -0.086 ----- ----- RESID 175 (E): -4.543 ----- ----- -0.155 ----- 0.330 RESID 176 (Y): 2.980 ----- ----- -5.674 ----- 0.449 RESID 177 (S): -4.274 ----- ----- -0.624 ----- -1.494 RESID 178 (A): -2.452 ----- ----- -1.405 ----- -0.092 RESID 179 (S): -4.701 ----- ----- -0.874 ----- -0.766 RESID 180 (Q): -0.947 ----- ----- 0.195 ----- 0.341 RESID 181 (L): -1.953 ----- ----- -0.118 ----- 0.166 RESID 182 (K): 3.404 ----- ----- 0.594 ----- 0.365 RESID 183 (G): -0.994 ----- ----- -0.485 ----- 0.223 RESID 184 (F): -0.473 ----- ----- -0.376 ----- -0.019 RESID 185 (S): -6.890 ----- ----- -0.830 ----- -0.445 RESID 186 (L): -1.146 ----- ----- 0.259 ----- 0.014 RESID 187 (L): -1.282 ----- ----- 0.372 ----- -0.148 RESID 188 (A): -1.797 ----- ----- -0.396 ----- 0.351 RESID 189 (T): 1.154 ----- ----- -0.269 ----- 0.315 RESID 190 (E): -1.773 ----- ----- -0.352 ----- 0.854 RESID 191 (D): -0.690 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.820 ----- ----- 0.374 ----- 0.342 RESID 193 (E): -3.880 ----- ----- -0.864 ----- 0.074 RESID 194 (A): -0.703 ----- ----- -0.316 ----- -0.071 RESID 195 (L): -0.848 ----- ----- -0.590 ----- 0.360 RESID 196 (K): -0.338 ----- ----- -0.152 ----- 0.259 RESID 197 (K): -3.690 ----- ----- -0.927 ----- -0.509 RESID 198 (Q): -1.343 ----- ----- 0.030 ----- -0.377 RESID 199 (L): -4.608 ----- ----- -0.730 ----- -0.262 RESID 200 (P): ----- ----- ----- -0.033 ----- ----- RESID 201 (G): 1.246 ----- ----- -0.769 ----- 0.273 RESID 202 (V): -0.306 ----- ----- 1.128 ----- -0.136 RESID 203 (K): 1.488 ----- ----- -2.139 ----- -0.146 RESID 204 (S): -1.588 ----- ----- -0.392 ----- -0.164 RESID 205 (E): 1.661 ----- ----- 0.041 ----- 0.036 RESID 206 (G): -0.061 ----- ----- -0.032 ----- 0.550 RESID 207 (K): -0.602 ----- ----- -0.841 ----- -0.398 RESID 208 (R): 3.637 ----- ----- 0.085 ----- 0.534 RESID 209 (K): 1.320 ----- ----- 0.734 ----- -0.077 RESID 210 (G): -0.394 ----- ----- 0.335 ----- 0.082 RESID 211 (D): -1.748 ----- ----- -0.168 ----- -0.333 RESID 212 (E): 0.796 ----- ----- 0.642 ----- -0.055 RESID 213 (V): -5.126 ----- ----- -0.381 ----- -0.389 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 199 Average Difference: 0.914 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 4 Average Difference: 0.164 +/- 0.112 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 209 Average Difference: 0.390 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 199 Average Difference: -0.035 +/- 0.526 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.099 -0.050 RESID 4 (S): N 117.200 117.200 117.711 -0.511 RESID 4 (S): CA 58.033 58.033 59.146 -1.113 RESID 4 (S): H 8.517 8.517 8.422 0.095 RESID 5 (S): N 117.200 117.200 124.250 -7.050 RESID 5 (S): CA 57.862 57.862 58.402 -0.540 RESID 5 (S): H 8.360 8.360 8.509 -0.149 RESID 6 (D): N 122.367 122.367 125.458 -3.091 RESID 6 (D): CA 53.834 53.834 54.463 -0.629 RESID 6 (D): H 8.319 8.319 8.768 -0.449 RESID 7 (K): N 120.499 120.499 119.333 1.166 RESID 7 (K): CA 55.812 55.812 57.118 -1.306 RESID 7 (K): H 8.147 8.147 7.546 0.601 RESID 8 (L): N 123.053 123.053 121.874 1.179 RESID 8 (L): CA 55.461 55.461 54.840 0.621 RESID 8 (L): H 8.763 8.763 8.737 0.026 RESID 9 (Y): N 110.539 110.539 116.697 -6.158 RESID 9 (Y): CA 53.925 53.925 56.417 -2.492 RESID 9 (Y): H 6.704 6.704 7.447 -0.743 RESID 10 (R): N 120.781 120.781 120.507 0.274 RESID 10 (R): CA 54.084 54.084 54.756 -0.672 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.662 -1.868 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.232 -4.965 RESID 12 (E): CA 54.241 54.241 54.757 -0.516 RESID 12 (E): H 8.395 8.395 8.370 0.025 RESID 13 (Y): N 118.383 118.383 120.288 -1.905 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.354 -1.772 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.672 -0.485 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.012 3.782 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.691 2.287 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.283 -0.103 RESID 18 (R): H 8.473 8.473 7.577 0.896 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.215 -0.511 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.968 -1.276 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.194 0.079 RESID 21 (C): CA 57.694 57.694 59.471 -1.777 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.051 -0.864 RESID 22 (K): CA 55.880 55.880 57.434 -1.554 RESID 22 (K): H 8.556 8.556 8.174 0.382 RESID 23 (K): N 121.212 121.212 119.121 2.091 RESID 23 (K): CA 57.076 57.076 58.068 -0.992 RESID 23 (K): H 8.954 8.954 7.880 1.074 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.861 0.927 RESID 24 (C): H 8.159 8.159 8.145 0.014 RESID 25 (S): N 116.069 116.069 113.926 2.143 RESID 25 (S): CA 61.034 61.034 60.217 0.817 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.482 -1.882 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.783 0.537 RESID 27 (S): CA 58.834 58.834 58.786 0.048 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.555 3.040 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.413 1.650 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.019 0.001 RESID 31 (D): CA 57.374 57.374 56.267 1.107 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.685 1.061 RESID 32 (S): CA 58.427 58.427 58.359 0.068 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.544 -2.447 RESID 33 (L): CA 55.794 55.794 55.417 0.376 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.081 -0.586 RESID 34 (R): H 9.076 9.076 8.590 0.486 RESID 35 (M): N 118.607 118.607 119.340 -0.733 RESID 35 (M): CA 53.003 53.003 54.378 -1.375 RESID 35 (M): H 8.521 8.521 8.648 -0.127 RESID 36 (A): N 123.494 123.494 122.041 1.453 RESID 36 (A): CA 49.299 49.299 50.040 -0.741 RESID 36 (A): H 9.440 9.440 8.813 0.627 RESID 37 (I): N 116.136 116.136 122.271 -6.135 RESID 37 (I): CA 59.805 59.805 59.668 0.137 RESID 37 (I): H 7.849 7.849 8.028 -0.179 RESID 38 (M): N 125.094 125.094 129.527 -4.433 RESID 38 (M): CA 52.292 52.292 56.255 -3.963 RESID 38 (M): H 8.242 8.242 8.457 -0.215 RESID 39 (V): N 121.400 121.400 118.967 2.433 RESID 39 (V): CA 59.383 59.383 59.116 0.267 RESID 39 (V): H 8.523 8.523 7.988 0.535 RESID 40 (Q): N 123.935 123.935 125.554 -1.619 RESID 40 (Q): CA 55.578 55.578 55.733 -0.155 RESID 40 (Q): H 8.402 8.402 8.636 -0.234 RESID 42 (P): CA 62.881 62.881 64.211 -1.330 RESID 43 (M): N 116.094 116.094 116.365 -0.271 RESID 43 (M): CA 55.596 55.596 55.939 -0.343 RESID 43 (M): H 8.014 8.014 7.664 0.350 RESID 44 (F): N 115.285 115.285 113.480 1.805 RESID 44 (F): CA 54.826 54.826 55.873 -1.047 RESID 44 (F): H 7.038 7.038 7.020 0.018 RESID 45 (D): N 118.794 118.794 122.413 -3.619 RESID 45 (D): CA 53.162 53.162 54.978 -1.816 RESID 45 (D): H 8.373 8.373 8.628 -0.255 RESID 46 (G): N 110.990 110.990 111.001 -0.011 RESID 46 (G): CA 44.234 44.234 44.686 -0.452 RESID 46 (G): H 7.382 7.382 7.830 -0.448 RESID 47 (K): N 116.894 116.894 121.444 -4.550 RESID 47 (K): CA 54.030 54.030 54.925 -0.895 RESID 47 (K): H 8.049 8.049 8.326 -0.277 RESID 48 (V): N 116.436 116.436 124.974 -8.538 RESID 48 (V): CA 56.703 56.703 59.103 -2.400 RESID 48 (V): H 8.920 8.920 8.643 0.277 RESID 49 (P): CA 61.596 61.596 61.394 0.202 RESID 50 (H): N 124.294 124.294 123.007 1.287 RESID 50 (H): CA 53.907 53.907 55.225 -1.318 RESID 50 (H): H 8.678 8.678 7.583 1.095 RESID 51 (W): N 121.479 121.479 124.523 -3.044 RESID 51 (W): CA 57.129 57.129 56.796 0.333 RESID 51 (W): H 8.756 8.756 8.181 0.575 RESID 52 (Y): N 114.163 114.163 115.648 -1.485 RESID 52 (Y): CA 56.066 56.066 57.384 -1.318 RESID 52 (Y): H 9.313 9.313 9.189 0.124 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.151 1.453 RESID 53 (H): H 8.838 8.838 8.422 0.416 RESID 54 (F): N 123.038 123.038 124.321 -1.283 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.957 -5.979 RESID 55 (S): CA 61.219 61.219 61.685 -0.466 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.590 -1.851 RESID 56 (C): CA 62.790 62.790 62.284 0.506 RESID 56 (C): H 7.016 7.016 8.310 -1.294 RESID 57 (F): N 117.761 117.761 121.764 -4.003 RESID 57 (F): CA 60.929 60.929 61.764 -0.835 RESID 57 (F): H 8.017 8.017 8.198 -0.181 RESID 58 (W): N 114.702 114.702 114.622 0.080 RESID 58 (W): CA 56.453 56.453 58.198 -1.745 RESID 58 (W): H 6.496 6.496 7.553 -1.057 RESID 59 (K): N 117.393 117.393 118.724 -1.331 RESID 59 (K): CA 56.514 56.514 57.654 -1.140 RESID 59 (K): H 7.539 7.539 7.570 -0.031 RESID 60 (V): N 114.682 114.682 117.792 -3.110 RESID 60 (V): CA 62.105 62.105 63.181 -1.077 RESID 60 (V): H 7.072 7.072 7.391 -0.319 RESID 61 (G): N 105.827 105.827 107.315 -1.488 RESID 61 (G): CA 45.394 45.394 44.577 0.817 RESID 61 (G): H 7.428 7.428 7.453 -0.025 RESID 62 (H): N 119.294 119.294 120.685 -1.391 RESID 62 (H): CA 55.540 55.540 56.342 -0.802 RESID 62 (H): H 7.560 7.560 7.277 0.283 RESID 63 (S): N 116.800 116.800 116.488 0.312 RESID 63 (S): CA 57.052 57.052 57.294 -0.242 RESID 63 (S): H 8.374 8.374 8.552 -0.178 RESID 64 (I): N 125.724 125.724 119.066 6.658 RESID 64 (I): CA 60.192 60.192 60.595 -0.403 RESID 64 (I): H 8.765 8.765 8.650 0.115 RESID 65 (R): N 126.352 126.352 125.465 0.887 RESID 65 (R): CA 56.787 56.787 57.277 -0.490 RESID 65 (R): H 8.989 8.989 8.872 0.117 RESID 66 (H): N 115.852 115.852 117.157 -1.305 RESID 66 (H): CA 51.801 51.801 52.708 -0.907 RESID 66 (H): H 8.828 8.828 7.784 1.044 RESID 67 (P): CA 65.218 65.218 65.301 -0.083 RESID 68 (D): N 110.757 110.757 116.362 -5.605 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.434 1.188 RESID 69 (V): CA 62.228 62.228 63.611 -1.383 RESID 69 (V): H 7.165 7.165 7.163 0.002 RESID 70 (E): N 115.759 115.759 119.323 -3.564 RESID 70 (E): CA 57.436 57.436 57.689 -0.253 RESID 70 (E): H 7.841 7.841 7.881 -0.040 RESID 71 (V): N 117.015 117.015 118.910 -1.895 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.205 0.502 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.513 -0.567 RESID 73 (G): CA 44.920 44.920 46.133 -1.213 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.705 0.488 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.680 -3.526 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.293 -0.306 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.756 -0.927 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.711 -0.147 RESID 79 (W): CA 61.693 61.693 60.930 0.763 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.640 -3.897 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.251 0.061 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.004 -1.482 RESID 87 (K): CA 58.507 58.507 59.666 -1.159 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.830 0.187 RESID 88 (T): CA 66.081 66.081 65.867 0.214 RESID 88 (T): H 7.837 7.837 8.096 -0.259 RESID 89 (A): N 123.210 123.210 121.467 1.743 RESID 89 (A): CA 54.197 54.197 54.190 0.007 RESID 89 (A): H 7.830 7.830 7.582 0.248 RESID 90 (E): N 116.765 116.765 118.362 -1.597 RESID 90 (E): CA 57.866 57.866 58.163 -0.296 RESID 90 (E): H 7.712 7.712 7.531 0.181 RESID 91 (A): N 120.568 120.568 121.150 -0.582 RESID 91 (A): CA 52.512 52.512 52.922 -0.410 RESID 91 (A): H 7.473 7.473 7.615 -0.142 RESID 92 (G): N 106.372 106.372 108.174 -1.802 RESID 92 (G): CA 45.200 45.200 44.442 0.758 RESID 92 (G): H 7.896 7.896 8.517 -0.621 RESID 93 (G): N 106.355 106.355 108.510 -2.155 RESID 93 (G): CA 44.404 44.404 45.731 -1.327 RESID 93 (G): H 7.772 7.772 7.917 -0.145 RESID 94 (V): N 118.147 118.147 118.776 -0.629 RESID 94 (V): CA 61.921 61.921 60.794 1.127 RESID 94 (V): H 7.838 7.838 7.866 -0.028 RESID 95 (T): N 116.905 116.905 113.422 3.483 RESID 95 (T): CA 61.544 61.544 62.003 -0.459 RESID 95 (T): H 8.147 8.147 7.995 0.152 RESID 96 (G): N 110.815 110.815 112.196 -1.381 RESID 96 (G): CA 44.858 44.858 44.748 0.110 RESID 96 (G): H 8.318 8.318 8.080 0.238 RESID 97 (K): N 120.781 120.781 119.632 1.149 RESID 97 (K): CA 55.966 55.966 56.427 -0.461 RESID 97 (K): H 8.245 8.245 8.371 -0.126 RESID 98 (G): N 109.911 109.911 108.567 1.344 RESID 98 (G): CA 45.016 45.016 45.545 -0.529 RESID 98 (G): H 8.485 8.485 8.657 -0.172 RESID 99 (Q): N 119.745 119.745 119.606 0.139 RESID 99 (Q): CA 55.478 55.478 54.872 0.606 RESID 99 (Q): H 8.291 8.291 7.843 0.448 RESID 100 (D): N 120.767 120.767 118.863 1.904 RESID 100 (D): CA 54.258 54.258 54.144 0.114 RESID 100 (D): H 8.372 8.372 8.712 -0.340 RESID 101 (G): N 108.642 108.642 111.116 -2.474 RESID 101 (G): CA 45.087 45.087 46.060 -0.973 RESID 101 (G): H 8.273 8.273 8.337 -0.064 RESID 102 (I): N 119.653 119.653 120.480 -0.827 RESID 102 (I): CA 61.114 61.114 59.937 1.177 RESID 102 (I): H 7.990 7.990 8.171 -0.181 RESID 103 (G): N 112.288 112.288 109.724 2.564 RESID 103 (G): CA 44.990 44.990 44.868 0.122 RESID 103 (G): H 8.517 8.517 7.861 0.656 RESID 104 (S): N 115.552 115.552 119.983 -4.431 RESID 104 (S): CA 58.120 58.120 60.324 -2.204 RESID 104 (S): H 8.163 8.163 8.498 -0.335 RESID 105 (K): N 122.601 122.601 119.154 3.447 RESID 105 (K): CA 56.058 56.058 56.635 -0.577 RESID 105 (K): H 8.337 8.337 8.140 0.197 RESID 106 (A): N 124.219 124.219 124.919 -0.700 RESID 106 (A): CA 52.213 52.213 52.544 -0.331 RESID 106 (A): H 8.153 8.153 8.050 0.103 RESID 107 (E): N 119.472 119.472 121.011 -1.539 RESID 107 (E): CA 55.794 55.794 56.439 -0.645 RESID 107 (E): H 8.239 8.239 8.619 -0.380 RESID 108 (K): N 123.677 123.677 123.755 -0.078 RESID 108 (K): CA 56.383 56.383 56.391 -0.008 RESID 108 (K): H 8.605 8.605 8.559 0.046 RESID 109 (T): N 115.958 115.958 115.532 0.426 RESID 109 (T): CA 62.041 62.041 61.698 0.343 RESID 109 (T): H 8.021 8.021 7.911 0.110 RESID 110 (L): N 127.056 127.056 128.780 -1.724 RESID 110 (L): CA 54.258 54.258 55.053 -0.795 RESID 110 (L): H 8.920 8.920 8.149 0.771 RESID 111 (G): N 106.863 106.863 108.678 -1.815 RESID 111 (G): CA 45.622 45.622 45.538 0.084 RESID 111 (G): H 8.418 8.418 8.653 -0.235 RESID 112 (D): N 115.365 115.365 119.896 -4.531 RESID 112 (D): CA 53.565 53.565 54.429 -0.864 RESID 112 (D): H 8.680 8.680 8.498 0.182 RESID 113 (F): N 115.749 115.749 117.862 -2.113 RESID 113 (F): CA 56.112 56.112 56.398 -0.286 RESID 113 (F): H 7.232 7.232 7.533 -0.301 RESID 114 (A): N 123.603 123.603 124.609 -1.006 RESID 114 (A): CA 50.537 50.537 50.386 0.151 RESID 114 (A): H 8.392 8.392 8.804 -0.412 RESID 115 (A): N 118.473 118.473 122.517 -4.044 RESID 115 (A): CA 50.203 50.203 50.753 -0.550 RESID 115 (A): H 8.616 8.616 8.536 0.080 RESID 116 (E): N 114.847 114.847 121.091 -6.244 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.140 -2.841 RESID 117 (Y): CA 57.752 57.752 58.098 -0.346 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.330 -1.744 RESID 118 (A): CA 53.372 53.372 52.785 0.587 RESID 118 (A): H 9.290 9.290 8.697 0.593 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.644 -1.985 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.222 3.772 RESID 123 (S): CA 57.611 57.611 57.912 -0.301 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.727 3.667 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.893 0.792 RESID 125 (C): N 126.502 126.502 126.579 -0.077 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.557 -0.225 RESID 126 (K): N 128.394 128.394 127.615 0.779 RESID 126 (K): CA 55.136 55.136 56.500 -1.364 RESID 126 (K): H 8.638 8.638 8.007 0.631 RESID 127 (G): N 111.594 111.594 107.455 4.139 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.748 -3.276 RESID 131 (K): CA 56.014 56.014 56.894 -0.880 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.694 -2.453 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.178 1.752 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.426 -1.215 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.075 -0.439 RESID 137 (V): CA 64.089 64.089 63.599 0.490 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.588 -3.118 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.544 0.379 RESID 139 (L): N 121.615 121.615 121.749 -0.134 RESID 139 (L): CA 52.424 52.424 53.141 -0.717 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.650 3.116 RESID 140 (S): CA 54.504 54.504 57.215 -2.711 RESID 140 (S): H 9.278 9.278 8.729 0.549 RESID 141 (K): N 118.714 118.714 124.276 -5.562 RESID 141 (K): CA 54.680 54.680 54.088 0.592 RESID 141 (K): H 7.840 7.840 8.104 -0.264 RESID 142 (K): N 126.494 126.494 125.161 1.333 RESID 142 (K): CA 54.522 54.522 57.591 -3.069 RESID 142 (K): H 8.063 8.063 8.082 -0.019 RESID 143 (M): N 119.894 119.894 122.966 -3.072 RESID 143 (M): CA 54.675 54.675 53.802 0.873 RESID 143 (M): H 8.804 8.804 8.696 0.108 RESID 144 (V): N 122.028 122.028 122.892 -0.864 RESID 144 (V): CA 61.645 61.645 61.528 0.117 RESID 144 (V): H 8.193 8.193 8.592 -0.399 RESID 145 (D): N 131.694 131.694 126.993 4.701 RESID 145 (D): CA 50.326 50.326 51.373 -1.046 RESID 145 (D): H 9.811 9.811 8.628 1.183 RESID 146 (P): HA 4.108 4.108 4.252 -0.144 RESID 146 (P): CA 64.107 64.107 64.397 -0.289 RESID 147 (E): N 115.294 115.294 115.822 -0.528 RESID 147 (E): CA 56.541 56.541 57.283 -0.742 RESID 147 (E): H 8.320 8.320 8.592 -0.272 RESID 148 (K): N 117.929 117.929 119.961 -2.032 RESID 148 (K): CA 53.097 53.097 53.907 -0.810 RESID 148 (K): H 7.660 7.660 7.225 0.435 RESID 149 (P): HA 4.233 4.233 4.312 -0.079 RESID 149 (P): CA 64.886 64.886 64.565 0.321 RESID 150 (Q): N 119.531 119.531 116.968 2.563 RESID 150 (Q): CA 56.883 56.883 57.530 -0.647 RESID 150 (Q): H 9.378 9.378 8.417 0.961 RESID 151 (L): N 117.441 117.441 118.498 -1.057 RESID 151 (L): CA 54.333 54.333 56.067 -1.734 RESID 151 (L): H 7.142 7.142 7.430 -0.288 RESID 152 (G): N 103.991 103.991 104.956 -0.965 RESID 152 (G): CA 44.272 44.272 44.800 -0.528 RESID 152 (G): H 7.441 7.441 7.407 0.034 RESID 153 (M): N 120.094 120.094 121.146 -1.052 RESID 153 (M): CA 55.456 55.456 55.306 0.150 RESID 153 (M): H 8.224 8.224 8.259 -0.035 RESID 154 (I): N 121.419 121.419 119.726 1.693 RESID 154 (I): CA 58.867 58.867 59.257 -0.390 RESID 154 (I): H 8.168 8.168 8.447 -0.279 RESID 155 (D): N 118.739 118.739 125.221 -6.482 RESID 155 (D): CA 55.803 55.803 54.585 1.218 RESID 155 (D): H 7.966 7.966 8.570 -0.604 RESID 156 (R): N 123.603 123.603 124.254 -0.651 RESID 156 (R): CA 54.689 54.689 55.028 -0.339 RESID 156 (R): H 7.803 7.803 8.136 -0.333 RESID 157 (W): N 122.394 122.394 125.923 -3.529 RESID 157 (W): CA 56.769 56.769 56.440 0.329 RESID 157 (W): H 8.527 8.527 8.241 0.286 RESID 158 (Y): N 114.400 114.400 114.348 0.052 RESID 158 (Y): CA 56.389 56.389 57.870 -1.481 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.426 -0.823 RESID 159 (H): CA 57.330 57.330 55.430 1.900 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.704 1.414 RESID 161 (G): N 102.275 102.275 107.739 -5.464 RESID 161 (G): CA 46.543 46.543 47.163 -0.620 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.628 0.579 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.021 2.814 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.579 -3.721 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.730 -1.257 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.706 -0.057 RESID 166 (N): CA 52.635 52.635 52.684 -0.049 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.088 -0.943 RESID 167 (R): CA 60.481 60.481 60.123 0.358 RESID 167 (R): H 7.119 7.119 7.511 -0.392 RESID 168 (E): N 118.509 118.509 119.523 -1.014 RESID 168 (E): CA 59.103 59.103 59.505 -0.402 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.626 2.113 RESID 169 (E): CA 58.892 58.892 58.620 0.272 RESID 169 (E): H 8.395 8.395 8.462 -0.067 RESID 170 (L): N 115.955 115.955 117.217 -1.262 RESID 170 (L): CA 54.925 54.925 55.058 -0.133 RESID 170 (L): H 7.761 7.761 7.950 -0.189 RESID 171 (G): N 106.618 106.618 107.419 -0.801 RESID 171 (G): CA 45.188 45.188 45.743 -0.555 RESID 171 (G): H 7.734 7.734 7.898 -0.164 RESID 172 (F): N 123.738 123.738 121.320 2.418 RESID 172 (F): CA 57.734 57.734 56.085 1.649 RESID 172 (F): H 8.125 8.125 8.191 -0.066 RESID 173 (R): N 126.794 126.794 125.260 1.534 RESID 173 (R): CA 55.154 55.154 55.994 -0.840 RESID 173 (R): H 5.925 5.925 7.578 -1.653 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.249 -0.086 RESID 175 (E): N 112.619 112.619 116.924 -4.305 RESID 175 (E): CA 56.944 56.944 56.984 -0.040 RESID 175 (E): H 8.966 8.966 8.466 0.500 RESID 176 (Y): N 122.386 122.386 119.481 2.905 RESID 176 (Y): CA 52.993 52.993 58.796 -5.803 RESID 176 (Y): H 7.514 7.514 7.066 0.448 RESID 177 (S): N 112.252 112.252 116.554 -4.302 RESID 177 (S): CA 55.415 55.415 56.050 -0.634 RESID 177 (S): H 8.126 8.126 9.627 -1.501 RESID 178 (A): N 121.897 121.897 124.353 -2.456 RESID 178 (A): CA 53.959 53.959 55.361 -1.402 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.083 -4.720 RESID 179 (S): CA 58.892 58.892 59.772 -0.880 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.279 -0.939 RESID 180 (Q): CA 55.953 55.953 55.757 0.196 RESID 180 (Q): H 7.598 7.598 7.260 0.338 RESID 181 (L): N 119.508 119.508 121.425 -1.917 RESID 181 (L): CA 55.136 55.136 55.241 -0.105 RESID 181 (L): H 7.652 7.652 7.482 0.170 RESID 182 (K): N 128.519 128.519 124.043 4.476 RESID 182 (K): CA 58.640 58.640 57.658 0.982 RESID 182 (K): H 9.088 9.088 8.682 0.406 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.386 -0.484 RESID 183 (G): H 8.929 8.929 8.705 0.224 RESID 184 (F): N 122.827 122.827 123.305 -0.478 RESID 184 (F): CA 61.614 61.614 61.985 -0.371 RESID 184 (F): H 8.162 8.162 8.177 -0.015 RESID 185 (S): N 107.653 107.653 114.538 -6.885 RESID 185 (S): CA 60.578 60.578 61.406 -0.828 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.985 -1.147 RESID 186 (L): CA 54.698 54.698 54.434 0.264 RESID 186 (L): H 7.401 7.401 7.385 0.016 RESID 187 (L): N 118.799 118.799 120.092 -1.293 RESID 187 (L): CA 54.130 54.130 53.760 0.371 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.065 -1.813 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.375 -0.865 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.840 -0.586 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.270 -0.351 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.982 -3.684 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.170 -1.344 RESID 198 (Q): CA 57.281 57.281 57.249 0.031 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.451 -4.623 RESID 199 (L): CA 51.380 51.380 52.108 -0.728 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 63.387 0.140 RESID 201 (G): N 108.409 108.409 108.571 -0.162 RESID 201 (G): CA 44.297 44.297 45.190 -0.892 RESID 201 (G): H 8.370 8.370 8.087 0.283 RESID 202 (V): N 120.044 120.044 122.403 -2.359 RESID 202 (V): CA 61.298 61.298 60.284 1.014 RESID 202 (V): H 8.050 8.050 8.218 -0.168 RESID 203 (K): N 124.891 124.891 123.593 1.298 RESID 203 (K): CA 55.636 55.636 55.401 0.235 RESID 203 (K): H 8.350 8.350 8.259 0.091 RESID 204 (S): N 117.895 117.895 116.064 1.831 RESID 204 (S): CA 57.849 57.849 58.934 -1.085 RESID 204 (S): H 8.375 8.375 8.235 0.140 RESID 205 (E): N 123.136 123.136 123.318 -0.182 RESID 205 (E): CA 56.237 56.237 56.425 -0.188 RESID 205 (E): H 8.516 8.516 8.747 -0.231 RESID 206 (G): N 109.546 109.546 108.656 0.890 RESID 206 (G): CA 44.867 44.867 44.417 0.450 RESID 206 (G): H 8.378 8.378 7.805 0.573 RESID 207 (K): N 120.795 120.795 120.374 0.421 RESID 207 (K): CA 55.675 55.675 56.222 -0.547 RESID 207 (K): H 8.120 8.120 8.350 -0.230 RESID 208 (R): N 122.719 122.719 121.691 1.028 RESID 208 (R): CA 55.610 55.610 56.693 -1.083 RESID 208 (R): H 8.403 8.403 8.519 -0.116 RESID 209 (K): N 122.771 122.771 121.430 1.341 RESID 209 (K): CA 56.294 56.294 56.398 -0.103 RESID 209 (K): H 8.344 8.344 7.977 0.367 RESID 210 (G): N 110.488 110.488 111.329 -0.841 RESID 210 (G): CA 45.060 45.060 44.954 0.106 RESID 210 (G): H 8.587 8.587 8.193 0.394 RESID 211 (D): N 120.011 120.011 121.481 -1.470 RESID 211 (D): CA 53.933 53.933 54.308 -0.375 RESID 211 (D): H 8.192 8.192 8.155 0.037 RESID 212 (E): N 120.328 120.328 124.459 -4.131 RESID 212 (E): CA 56.435 56.435 56.520 -0.084 RESID 212 (E): H 8.386 8.386 8.408 -0.022 RESID 213 (V): N 119.504 119.504 120.565 -1.061 RESID 213 (V): CA 61.539 61.539 62.092 -0.553 RESID 213 (V): H 8.070 8.070 7.739 0.331 N HA C CA CB H RESID 4 (S): -0.511 ----- ----- -1.113 ----- 0.095 RESID 5 (S): -7.050 ----- ----- -0.540 ----- -0.149 RESID 6 (D): -3.091 ----- ----- -0.629 ----- -0.449 RESID 7 (K): 1.166 ----- ----- -1.306 ----- 0.601 RESID 8 (L): 1.179 ----- ----- 0.621 ----- 0.026 RESID 9 (Y): -6.158 ----- ----- -2.492 ----- -0.743 RESID 10 (R): 0.274 ----- ----- -0.672 ----- -0.531 RESID 11 (V): -1.868 ----- ----- -1.551 ----- 0.105 RESID 12 (E): -4.965 ----- ----- -0.516 ----- 0.025 RESID 13 (Y): -1.905 ----- ----- -0.632 ----- -0.561 RESID 14 (A): -1.772 ----- ----- 0.871 ----- 0.646 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.949 RESID 16 (S): 3.782 ----- ----- 0.037 ----- 0.312 RESID 17 (G): 2.287 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.664 ----- ----- -0.103 ----- 0.896 RESID 19 (A): 0.963 ----- ----- -0.511 ----- 0.706 RESID 20 (S): -1.276 ----- ----- 0.078 ----- 0.291 RESID 21 (C): 0.079 ----- ----- -1.777 ----- -0.679 RESID 22 (K): -0.864 ----- ----- -1.554 ----- 0.382 RESID 23 (K): 2.091 ----- ----- -0.992 ----- 1.074 RESID 24 (C): 0.094 ----- ----- 0.927 ----- 0.014 RESID 25 (S): 2.143 ----- ----- 0.817 ----- -0.185 RESID 26 (E): -1.882 ----- ----- -1.635 ----- 0.692 RESID 27 (S): 0.537 ----- ----- 0.048 ----- 0.058 RESID 28 (I): 3.040 ----- ----- -0.495 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.650 ----- ----- -0.188 ----- 0.422 RESID 31 (D): 0.001 ----- ----- 1.107 ----- 0.217 RESID 32 (S): 1.061 ----- ----- 0.068 ----- 0.136 RESID 33 (L): -2.447 ----- ----- 0.376 ----- 0.098 RESID 34 (R): 0.122 ----- ----- -0.586 ----- 0.486 RESID 35 (M): -0.733 ----- ----- -1.375 ----- -0.127 RESID 36 (A): 1.453 ----- ----- -0.741 ----- 0.627 RESID 37 (I): -6.135 ----- ----- 0.137 ----- -0.179 RESID 38 (M): -4.433 ----- ----- -3.963 ----- -0.215 RESID 39 (V): 2.433 ----- ----- 0.267 ----- 0.535 RESID 40 (Q): -1.619 ----- ----- -0.155 ----- -0.234 RESID 42 (P): ----- ----- ----- -1.330 ----- ----- RESID 43 (M): -0.271 ----- ----- -0.343 ----- 0.350 RESID 44 (F): 1.805 ----- ----- -1.047 ----- 0.018 RESID 45 (D): -3.619 ----- ----- -1.816 ----- -0.255 RESID 46 (G): -0.011 ----- ----- -0.452 ----- -0.448 RESID 47 (K): -4.550 ----- ----- -0.895 ----- -0.277 RESID 48 (V): -8.538 ----- ----- -2.400 ----- 0.277 RESID 49 (P): ----- ----- ----- 0.202 ----- ----- RESID 50 (H): 1.287 ----- ----- -1.318 ----- 1.095 RESID 51 (W): -3.044 ----- ----- 0.333 ----- 0.575 RESID 52 (Y): -1.485 ----- ----- -1.318 ----- 0.124 RESID 53 (H): -1.940 ----- ----- 1.453 ----- 0.416 RESID 54 (F): -1.283 ----- ----- 0.978 ----- 0.207 RESID 55 (S): -5.979 ----- ----- -0.466 ----- 0.518 RESID 56 (C): -1.851 ----- ----- 0.506 ----- -1.294 RESID 57 (F): -4.003 ----- ----- -0.835 ----- -0.181 RESID 58 (W): 0.080 ----- ----- -1.745 ----- -1.057 RESID 59 (K): -1.331 ----- ----- -1.140 ----- -0.031 RESID 60 (V): -3.110 ----- ----- -1.077 ----- -0.319 RESID 61 (G): -1.488 ----- ----- 0.817 ----- -0.025 RESID 62 (H): -1.391 ----- ----- -0.802 ----- 0.283 RESID 63 (S): 0.312 ----- ----- -0.242 ----- -0.178 RESID 64 (I): 6.658 ----- ----- -0.403 ----- 0.115 RESID 65 (R): 0.887 ----- ----- -0.490 ----- 0.117 RESID 66 (H): -1.305 ----- ----- -0.907 ----- 1.044 RESID 67 (P): ----- ----- ----- -0.083 ----- ----- RESID 68 (D): -5.605 ----- ----- -1.405 ----- 0.181 RESID 69 (V): 1.188 ----- ----- -1.383 ----- 0.002 RESID 70 (E): -3.564 ----- ----- -0.253 ----- -0.040 RESID 71 (V): -1.895 ----- ----- -0.803 ----- -0.100 RESID 72 (D): 2.775 ----- ----- 0.502 ----- 0.065 RESID 73 (G): -0.567 ----- ----- -1.213 ----- -0.082 RESID 74 (F): -0.621 ----- ----- 0.488 ----- -0.054 RESID 75 (S): -3.526 ----- ----- -0.482 ----- -0.154 RESID 76 (E): -1.136 ----- ----- -0.306 ----- -0.127 RESID 77 (L): -1.691 ----- ----- -0.927 ----- -0.227 RESID 78 (R): -0.736 ----- ----- 0.362 ----- 0.182 RESID 79 (W): -0.147 ----- ----- 0.763 ----- 0.048 RESID 80 (D): -0.341 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.967 ----- ----- -0.320 ----- -0.487 RESID 82 (Q): 2.144 ----- ----- 0.448 ----- 0.370 RESID 83 (Q): -3.897 ----- ----- -0.546 ----- -0.091 RESID 84 (K): -1.375 ----- ----- -0.717 ----- -0.544 RESID 85 (V): 2.053 ----- ----- -0.603 ----- 0.289 RESID 86 (K): -2.251 ----- ----- 0.061 ----- 0.248 RESID 87 (K): -1.482 ----- ----- -1.159 ----- 0.345 RESID 88 (T): 0.187 ----- ----- 0.214 ----- -0.259 RESID 89 (A): 1.743 ----- ----- 0.007 ----- 0.248 RESID 90 (E): -1.597 ----- ----- -0.296 ----- 0.181 RESID 91 (A): -0.582 ----- ----- -0.410 ----- -0.142 RESID 92 (G): -1.802 ----- ----- 0.758 ----- -0.621 RESID 93 (G): -2.155 ----- ----- -1.327 ----- -0.145 RESID 94 (V): -0.629 ----- ----- 1.127 ----- -0.028 RESID 95 (T): 3.483 ----- ----- -0.459 ----- 0.152 RESID 96 (G): -1.381 ----- ----- 0.110 ----- 0.238 RESID 97 (K): 1.149 ----- ----- -0.461 ----- -0.126 RESID 98 (G): 1.344 ----- ----- -0.529 ----- -0.172 RESID 99 (Q): 0.139 ----- ----- 0.606 ----- 0.448 RESID 100 (D): 1.904 ----- ----- 0.114 ----- -0.340 RESID 101 (G): -2.474 ----- ----- -0.973 ----- -0.064 RESID 102 (I): -0.827 ----- ----- 1.177 ----- -0.181 RESID 103 (G): 2.564 ----- ----- 0.122 ----- 0.656 RESID 104 (S): -4.431 ----- ----- -2.204 ----- -0.335 RESID 105 (K): 3.447 ----- ----- -0.577 ----- 0.197 RESID 106 (A): -0.700 ----- ----- -0.331 ----- 0.103 RESID 107 (E): -1.539 ----- ----- -0.645 ----- -0.380 RESID 108 (K): -0.078 ----- ----- -0.008 ----- 0.046 RESID 109 (T): 0.426 ----- ----- 0.343 ----- 0.110 RESID 110 (L): -1.724 ----- ----- -0.795 ----- 0.771 RESID 111 (G): -1.815 ----- ----- 0.084 ----- -0.235 RESID 112 (D): -4.531 ----- ----- -0.864 ----- 0.182 RESID 113 (F): -2.113 ----- ----- -0.286 ----- -0.301 RESID 114 (A): -1.006 ----- ----- 0.151 ----- -0.412 RESID 115 (A): -4.044 ----- ----- -0.550 ----- 0.080 RESID 116 (E): -6.244 ----- ----- -0.597 ----- 0.348 RESID 117 (Y): -2.841 ----- ----- -0.346 ----- -0.506 RESID 118 (A): -1.744 ----- ----- 0.587 ----- 0.593 RESID 119 (K): -2.287 ----- ----- -0.506 ----- -1.985 RESID 120 (S): 3.885 ----- ----- -0.285 ----- 0.169 RESID 122 (R): -4.601 ----- ----- 0.152 ----- 1.115 RESID 123 (S): 3.772 ----- ----- -0.301 ----- 1.758 RESID 124 (T): 3.667 ----- ----- -0.152 ----- 0.792 RESID 125 (C): -0.077 ----- ----- -1.400 ----- -0.225 RESID 126 (K): 0.779 ----- ----- -1.364 ----- 0.631 RESID 127 (G): 4.139 ----- ----- -0.486 ----- 1.496 RESID 128 (C): 2.062 ----- ----- 0.771 ----- 0.411 RESID 129 (M): -0.144 ----- ----- -0.110 ----- -0.074 RESID 130 (E): -0.917 ----- ----- -1.162 ----- 0.826 RESID 131 (K): -3.276 ----- ----- -0.880 ----- 0.012 RESID 132 (I): -2.453 ----- ----- -0.528 ----- 0.151 RESID 133 (E): 1.752 ----- ----- 1.081 ----- 0.160 RESID 134 (K): -1.215 ----- ----- -0.133 ----- -0.324 RESID 135 (G): -1.334 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.685 ----- ----- -1.712 ----- -0.194 RESID 137 (V): -0.439 ----- ----- 0.490 ----- 0.125 RESID 138 (R): -3.118 ----- ----- -0.988 ----- 0.379 RESID 139 (L): -0.134 ----- ----- -0.717 ----- 0.181 RESID 140 (S): 3.116 ----- ----- -2.711 ----- 0.549 RESID 141 (K): -5.562 ----- ----- 0.592 ----- -0.264 RESID 142 (K): 1.333 ----- ----- -3.069 ----- -0.019 RESID 143 (M): -3.072 ----- ----- 0.873 ----- 0.108 RESID 144 (V): -0.864 ----- ----- 0.117 ----- -0.399 RESID 145 (D): 4.701 ----- ----- -1.046 ----- 1.183 RESID 146 (P): ----- -0.144 ----- -0.289 ----- ----- RESID 147 (E): -0.528 ----- ----- -0.742 ----- -0.272 RESID 148 (K): -2.032 ----- ----- -0.810 ----- 0.435 RESID 149 (P): ----- -0.079 ----- 0.321 ----- ----- RESID 150 (Q): 2.563 ----- ----- -0.647 ----- 0.961 RESID 151 (L): -1.057 ----- ----- -1.734 ----- -0.288 RESID 152 (G): -0.965 ----- ----- -0.528 ----- 0.034 RESID 153 (M): -1.052 ----- ----- 0.150 ----- -0.035 RESID 154 (I): 1.693 ----- ----- -0.390 ----- -0.279 RESID 155 (D): -6.482 ----- ----- 1.218 ----- -0.604 RESID 156 (R): -0.651 ----- ----- -0.339 ----- -0.333 RESID 157 (W): -3.529 ----- ----- 0.329 ----- 0.286 RESID 158 (Y): 0.052 ----- ----- -1.481 ----- 0.658 RESID 159 (H): -0.823 ----- ----- 1.900 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.414 ----- ----- RESID 161 (G): -5.464 ----- ----- -0.620 ----- 0.593 RESID 162 (C): 0.579 ----- ----- -0.129 ----- -1.032 RESID 163 (F): 2.814 ----- ----- -0.933 ----- 0.020 RESID 164 (V): -3.721 ----- ----- 0.068 ----- -0.128 RESID 165 (K): -1.257 ----- ----- -0.587 ----- -0.452 RESID 166 (N): -0.057 ----- ----- -0.049 ----- -0.246 RESID 167 (R): -0.943 ----- ----- 0.358 ----- -0.392 RESID 168 (E): -1.014 ----- ----- -0.402 ----- -0.133 RESID 169 (E): 2.113 ----- ----- 0.272 ----- -0.067 RESID 170 (L): -1.262 ----- ----- -0.133 ----- -0.189 RESID 171 (G): -0.801 ----- ----- -0.555 ----- -0.164 RESID 172 (F): 2.418 ----- ----- 1.649 ----- -0.066 RESID 173 (R): 1.534 ----- ----- -0.840 ----- -1.653 RESID 174 (P): ----- -0.330 ----- -0.086 ----- ----- RESID 175 (E): -4.305 ----- ----- -0.040 ----- 0.500 RESID 176 (Y): 2.905 ----- ----- -5.803 ----- 0.448 RESID 177 (S): -4.302 ----- ----- -0.634 ----- -1.501 RESID 178 (A): -2.456 ----- ----- -1.402 ----- -0.093 RESID 179 (S): -4.720 ----- ----- -0.880 ----- -0.766 RESID 180 (Q): -0.939 ----- ----- 0.196 ----- 0.338 RESID 181 (L): -1.917 ----- ----- -0.105 ----- 0.170 RESID 182 (K): 4.476 ----- ----- 0.982 ----- 0.406 RESID 183 (G): -0.997 ----- ----- -0.484 ----- 0.224 RESID 184 (F): -0.478 ----- ----- -0.371 ----- -0.015 RESID 185 (S): -6.885 ----- ----- -0.828 ----- -0.446 RESID 186 (L): -1.147 ----- ----- 0.264 ----- 0.016 RESID 187 (L): -1.293 ----- ----- 0.371 ----- -0.149 RESID 188 (A): -1.813 ----- ----- -0.396 ----- 0.346 RESID 189 (T): 1.151 ----- ----- -0.270 ----- 0.315 RESID 190 (E): -1.771 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.697 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.821 ----- ----- 0.375 ----- 0.344 RESID 193 (E): -3.881 ----- ----- -0.865 ----- 0.074 RESID 194 (A): -0.701 ----- ----- -0.317 ----- -0.072 RESID 195 (L): -0.838 ----- ----- -0.586 ----- 0.359 RESID 196 (K): -0.351 ----- ----- -0.153 ----- 0.258 RESID 197 (K): -3.684 ----- ----- -0.924 ----- -0.507 RESID 198 (Q): -1.344 ----- ----- 0.031 ----- -0.377 RESID 199 (L): -4.623 ----- ----- -0.728 ----- -0.264 RESID 200 (P): ----- ----- ----- 0.140 ----- ----- RESID 201 (G): -0.162 ----- ----- -0.892 ----- 0.283 RESID 202 (V): -2.359 ----- ----- 1.014 ----- -0.168 RESID 203 (K): 1.298 ----- ----- 0.235 ----- 0.091 RESID 204 (S): 1.831 ----- ----- -1.085 ----- 0.140 RESID 205 (E): -0.182 ----- ----- -0.188 ----- -0.231 RESID 206 (G): 0.890 ----- ----- 0.450 ----- 0.573 RESID 207 (K): 0.421 ----- ----- -0.547 ----- -0.230 RESID 208 (R): 1.028 ----- ----- -1.083 ----- -0.116 RESID 209 (K): 1.341 ----- ----- -0.103 ----- 0.367 RESID 210 (G): -0.841 ----- ----- 0.106 ----- 0.394 RESID 211 (D): -1.470 ----- ----- -0.375 ----- 0.037 RESID 212 (E): -4.131 ----- ----- -0.084 ----- -0.022 RESID 213 (V): -1.061 ----- ----- -0.553 ----- 0.331 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 199 Average Difference: 0.887 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 4 Average Difference: 0.164 +/- 0.114 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 209 Average Difference: 0.386 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 199 Average Difference: -0.047 +/- 0.518 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.321 -0.272 RESID 4 (S): N 117.200 117.200 117.892 -0.692 RESID 4 (S): CA 58.033 58.033 58.012 0.021 RESID 4 (S): H 8.517 8.517 8.592 -0.075 RESID 5 (S): N 117.200 117.200 120.729 -3.529 RESID 5 (S): CA 57.862 57.862 58.081 -0.219 RESID 5 (S): H 8.360 8.360 8.654 -0.294 RESID 6 (D): N 122.367 122.367 127.194 -4.827 RESID 6 (D): CA 53.834 53.834 54.686 -0.852 RESID 6 (D): H 8.319 8.319 8.704 -0.385 RESID 7 (K): N 120.499 120.499 119.817 0.682 RESID 7 (K): CA 55.812 55.812 56.136 -0.324 RESID 7 (K): H 8.147 8.147 7.562 0.585 RESID 8 (L): N 123.053 123.053 121.276 1.777 RESID 8 (L): CA 55.461 55.461 54.314 1.147 RESID 8 (L): H 8.763 8.763 8.619 0.144 RESID 9 (Y): N 110.539 110.539 116.816 -6.277 RESID 9 (Y): CA 53.925 53.925 56.417 -2.492 RESID 9 (Y): H 6.704 6.704 7.452 -0.748 RESID 10 (R): N 120.781 120.781 120.523 0.258 RESID 10 (R): CA 54.084 54.084 54.768 -0.684 RESID 10 (R): H 8.290 8.290 8.847 -0.557 RESID 11 (V): N 122.794 122.794 124.670 -1.876 RESID 11 (V): CA 58.094 58.094 59.656 -1.562 RESID 11 (V): H 8.878 8.878 8.784 0.094 RESID 12 (E): N 119.267 119.267 124.233 -4.966 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.378 0.017 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.690 2.288 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.277 -0.097 RESID 18 (R): H 8.473 8.473 7.576 0.897 RESID 19 (A): N 123.894 123.894 122.937 0.957 RESID 19 (A): CA 51.704 51.704 52.219 -0.515 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.972 -1.280 RESID 20 (S): CA 56.681 56.681 56.602 0.079 RESID 20 (S): H 8.589 8.589 8.299 0.290 RESID 21 (C): N 125.273 125.273 125.207 0.066 RESID 21 (C): CA 57.694 57.694 59.452 -1.758 RESID 21 (C): H 8.043 8.043 8.716 -0.673 RESID 22 (K): N 128.187 128.187 129.204 -1.017 RESID 22 (K): CA 55.880 55.880 57.587 -1.707 RESID 22 (K): H 8.556 8.556 8.140 0.416 RESID 23 (K): N 121.212 121.212 119.111 2.101 RESID 23 (K): CA 57.076 57.076 58.040 -0.964 RESID 23 (K): H 8.954 8.954 7.856 1.098 RESID 24 (C): N 116.990 116.990 116.885 0.105 RESID 24 (C): CA 58.788 58.788 57.849 0.939 RESID 24 (C): H 8.159 8.159 8.127 0.032 RESID 25 (S): N 116.069 116.069 113.924 2.145 RESID 25 (S): CA 61.034 61.034 60.209 0.825 RESID 25 (S): H 8.079 8.079 8.253 -0.174 RESID 26 (E): N 120.600 120.600 122.475 -1.875 RESID 26 (E): CA 55.136 55.136 56.770 -1.634 RESID 26 (E): H 8.249 8.249 7.551 0.698 RESID 27 (S): N 116.320 116.320 115.777 0.543 RESID 27 (S): CA 58.834 58.834 58.784 0.050 RESID 27 (S): H 8.712 8.712 8.651 0.061 RESID 28 (I): N 126.595 126.595 123.548 3.047 RESID 28 (I): CA 58.173 58.173 58.663 -0.491 RESID 28 (I): H 8.420 8.420 9.038 -0.618 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.410 1.653 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.015 0.005 RESID 31 (D): CA 57.374 57.374 56.274 1.100 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.681 1.065 RESID 32 (S): CA 58.427 58.427 58.354 0.073 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.538 -2.441 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.469 0.119 RESID 34 (R): CA 53.495 53.495 54.087 -0.593 RESID 34 (R): H 9.076 9.076 8.599 0.477 RESID 35 (M): N 118.607 118.607 119.357 -0.750 RESID 35 (M): CA 53.003 53.003 54.407 -1.404 RESID 35 (M): H 8.521 8.521 8.659 -0.138 RESID 36 (A): N 123.494 123.494 122.118 1.376 RESID 36 (A): CA 49.299 49.299 50.085 -0.786 RESID 36 (A): H 9.440 9.440 8.845 0.595 RESID 37 (I): N 116.136 116.136 122.253 -6.117 RESID 37 (I): CA 59.805 59.805 59.954 -0.149 RESID 37 (I): H 7.849 7.849 8.143 -0.294 RESID 38 (M): N 125.094 125.094 129.337 -4.243 RESID 38 (M): CA 52.292 52.292 55.774 -3.482 RESID 38 (M): H 8.242 8.242 8.590 -0.348 RESID 39 (V): N 121.400 121.400 116.516 4.884 RESID 39 (V): CA 59.383 59.383 59.163 0.220 RESID 39 (V): H 8.523 8.523 7.783 0.740 RESID 40 (Q): N 123.935 123.935 124.323 -0.388 RESID 40 (Q): CA 55.578 55.578 55.898 -0.320 RESID 40 (Q): H 8.402 8.402 8.643 -0.241 RESID 42 (P): CA 62.881 62.881 64.145 -1.264 RESID 43 (M): N 116.094 116.094 116.801 -0.707 RESID 43 (M): CA 55.596 55.596 56.214 -0.618 RESID 43 (M): H 8.014 8.014 7.950 0.064 RESID 44 (F): N 115.285 115.285 114.354 0.931 RESID 44 (F): CA 54.826 54.826 55.951 -1.125 RESID 44 (F): H 7.038 7.038 7.095 -0.057 RESID 45 (D): N 118.794 118.794 122.654 -3.860 RESID 45 (D): CA 53.162 53.162 55.250 -2.088 RESID 45 (D): H 8.373 8.373 8.665 -0.292 RESID 46 (G): N 110.990 110.990 109.898 1.092 RESID 46 (G): CA 44.234 44.234 44.639 -0.405 RESID 46 (G): H 7.382 7.382 7.937 -0.555 RESID 47 (K): N 116.894 116.894 121.648 -4.754 RESID 47 (K): CA 54.030 54.030 55.083 -1.053 RESID 47 (K): H 8.049 8.049 8.340 -0.291 RESID 48 (V): N 116.436 116.436 124.034 -7.598 RESID 48 (V): CA 56.703 56.703 58.930 -2.227 RESID 48 (V): H 8.920 8.920 8.536 0.384 RESID 49 (P): CA 61.596 61.596 61.348 0.248 RESID 50 (H): N 124.294 124.294 123.086 1.208 RESID 50 (H): CA 53.907 53.907 54.966 -1.059 RESID 50 (H): H 8.678 8.678 7.528 1.150 RESID 51 (W): N 121.479 121.479 124.403 -2.924 RESID 51 (W): CA 57.129 57.129 56.828 0.301 RESID 51 (W): H 8.756 8.756 8.160 0.596 RESID 52 (Y): N 114.163 114.163 115.654 -1.491 RESID 52 (Y): CA 56.066 56.066 57.378 -1.312 RESID 52 (Y): H 9.313 9.313 9.203 0.110 RESID 53 (H): N 118.763 118.763 120.693 -1.930 RESID 53 (H): CA 59.604 59.604 58.149 1.455 RESID 53 (H): H 8.838 8.838 8.407 0.431 RESID 54 (F): N 123.038 123.038 124.322 -1.284 RESID 54 (F): CA 63.458 63.458 62.477 0.981 RESID 54 (F): H 8.501 8.501 8.290 0.211 RESID 55 (S): N 108.978 108.978 114.948 -5.970 RESID 55 (S): CA 61.219 61.219 61.670 -0.451 RESID 55 (S): H 9.170 9.170 8.643 0.527 RESID 56 (C): N 119.739 119.739 121.558 -1.819 RESID 56 (C): CA 62.790 62.790 62.239 0.551 RESID 56 (C): H 7.016 7.016 8.289 -1.273 RESID 57 (F): N 117.761 117.761 121.639 -3.878 RESID 57 (F): CA 60.929 60.929 61.595 -0.666 RESID 57 (F): H 8.017 8.017 8.108 -0.091 RESID 58 (W): N 114.702 114.702 114.013 0.689 RESID 58 (W): CA 56.453 56.453 57.930 -1.477 RESID 58 (W): H 6.496 6.496 7.467 -0.971 RESID 59 (K): N 117.393 117.393 118.410 -1.017 RESID 59 (K): CA 56.514 56.514 57.669 -1.155 RESID 59 (K): H 7.539 7.539 7.482 0.057 RESID 60 (V): N 114.682 114.682 118.048 -3.366 RESID 60 (V): CA 62.105 62.105 61.208 0.897 RESID 60 (V): H 7.072 7.072 7.276 -0.204 RESID 61 (G): N 105.827 105.827 106.898 -1.071 RESID 61 (G): CA 45.394 45.394 44.559 0.836 RESID 61 (G): H 7.428 7.428 7.223 0.205 RESID 62 (H): N 119.294 119.294 120.421 -1.127 RESID 62 (H): CA 55.540 55.540 54.972 0.568 RESID 62 (H): H 7.560 7.560 7.406 0.154 RESID 63 (S): N 116.800 116.800 117.170 -0.370 RESID 63 (S): CA 57.052 57.052 57.125 -0.073 RESID 63 (S): H 8.374 8.374 8.255 0.119 RESID 64 (I): N 125.724 125.724 121.887 3.837 RESID 64 (I): CA 60.192 60.192 61.152 -0.960 RESID 64 (I): H 8.765 8.765 8.716 0.049 RESID 65 (R): N 126.352 126.352 127.583 -1.231 RESID 65 (R): CA 56.787 56.787 57.057 -0.271 RESID 65 (R): H 8.989 8.989 8.852 0.137 RESID 66 (H): N 115.852 115.852 116.990 -1.138 RESID 66 (H): CA 51.801 51.801 52.581 -0.780 RESID 66 (H): H 8.828 8.828 7.883 0.945 RESID 67 (P): CA 65.218 65.218 65.312 -0.094 RESID 68 (D): N 110.757 110.757 116.360 -5.603 RESID 68 (D): CA 54.924 54.924 56.332 -1.408 RESID 68 (D): H 8.534 8.534 8.357 0.177 RESID 69 (V): N 114.622 114.622 113.355 1.267 RESID 69 (V): CA 62.228 62.228 63.596 -1.368 RESID 69 (V): H 7.165 7.165 7.180 -0.015 RESID 70 (E): N 115.759 115.759 119.426 -3.667 RESID 70 (E): CA 57.436 57.436 57.765 -0.329 RESID 70 (E): H 7.841 7.841 7.908 -0.067 RESID 71 (V): N 117.015 117.015 118.886 -1.871 RESID 71 (V): CA 60.245 60.245 61.052 -0.807 RESID 71 (V): H 7.807 7.807 7.910 -0.103 RESID 72 (D): N 131.432 131.432 128.666 2.766 RESID 72 (D): CA 55.707 55.707 55.207 0.500 RESID 72 (D): H 9.015 9.015 8.953 0.062 RESID 73 (G): N 112.946 112.946 113.514 -0.568 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.152 -0.619 RESID 74 (F): CA 62.193 62.193 61.710 0.483 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.686 -3.532 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.843 -0.157 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.762 -0.933 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.735 -0.729 RESID 78 (R): CA 57.014 57.014 56.648 0.366 RESID 78 (R): H 8.618 8.618 8.428 0.190 RESID 79 (W): N 124.564 124.564 124.729 -0.165 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.136 2.140 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.621 -3.878 RESID 83 (Q): CA 57.550 57.550 58.314 -0.764 RESID 83 (Q): H 7.598 7.598 7.837 -0.239 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.466 -2.245 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.030 0.249 RESID 87 (K): N 117.522 117.522 119.011 -1.489 RESID 87 (K): CA 58.507 58.507 59.665 -1.158 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 114.945 1.072 RESID 88 (T): CA 66.081 66.081 65.631 0.450 RESID 88 (T): H 7.837 7.837 8.179 -0.342 RESID 89 (A): N 123.210 123.210 122.567 0.643 RESID 89 (A): CA 54.197 54.197 54.298 -0.101 RESID 89 (A): H 7.830 7.830 7.698 0.132 RESID 90 (E): N 116.765 116.765 118.110 -1.345 RESID 90 (E): CA 57.866 57.866 57.958 -0.091 RESID 90 (E): H 7.712 7.712 7.421 0.291 RESID 91 (A): N 120.568 120.568 123.086 -2.518 RESID 91 (A): CA 52.512 52.512 52.340 0.172 RESID 91 (A): H 7.473 7.473 7.739 -0.266 RESID 92 (G): N 106.372 106.372 110.643 -4.271 RESID 92 (G): CA 45.200 45.200 44.434 0.766 RESID 92 (G): H 7.896 7.896 8.149 -0.253 RESID 93 (G): N 106.355 106.355 106.073 0.282 RESID 93 (G): CA 44.404 44.404 44.375 0.029 RESID 93 (G): H 7.772 7.772 8.207 -0.435 RESID 94 (V): N 118.147 118.147 117.837 0.310 RESID 94 (V): CA 61.921 61.921 61.827 0.095 RESID 94 (V): H 7.838 7.838 7.855 -0.017 RESID 95 (T): N 116.905 116.905 120.400 -3.495 RESID 95 (T): CA 61.544 61.544 61.692 -0.148 RESID 95 (T): H 8.147 8.147 8.496 -0.349 RESID 96 (G): N 110.815 110.815 109.416 1.399 RESID 96 (G): CA 44.858 44.858 45.389 -0.531 RESID 96 (G): H 8.318 8.318 8.090 0.228 RESID 97 (K): N 120.781 120.781 121.528 -0.747 RESID 97 (K): CA 55.966 55.966 56.743 -0.777 RESID 97 (K): H 8.245 8.245 8.724 -0.479 RESID 98 (G): N 109.911 109.911 108.570 1.341 RESID 98 (G): CA 45.016 45.016 45.063 -0.047 RESID 98 (G): H 8.485 8.485 8.253 0.232 RESID 99 (Q): N 119.745 119.745 121.326 -1.581 RESID 99 (Q): CA 55.478 55.478 56.046 -0.568 RESID 99 (Q): H 8.291 8.291 8.151 0.140 RESID 100 (D): N 120.767 120.767 120.145 0.622 RESID 100 (D): CA 54.258 54.258 53.816 0.442 RESID 100 (D): H 8.372 8.372 8.503 -0.131 RESID 101 (G): N 108.642 108.642 111.130 -2.488 RESID 101 (G): CA 45.087 45.087 45.530 -0.443 RESID 101 (G): H 8.273 8.273 8.903 -0.630 RESID 102 (I): N 119.653 119.653 120.824 -1.171 RESID 102 (I): CA 61.114 61.114 61.556 -0.442 RESID 102 (I): H 7.990 7.990 8.100 -0.110 RESID 103 (G): N 112.288 112.288 107.390 4.898 RESID 103 (G): CA 44.990 44.990 44.814 0.176 RESID 103 (G): H 8.517 8.517 7.574 0.943 RESID 104 (S): N 115.552 115.552 116.419 -0.867 RESID 104 (S): CA 58.120 58.120 58.411 -0.291 RESID 104 (S): H 8.163 8.163 8.528 -0.365 RESID 105 (K): N 122.601 122.601 119.529 3.072 RESID 105 (K): CA 56.058 56.058 57.417 -1.359 RESID 105 (K): H 8.337 8.337 8.128 0.209 RESID 106 (A): N 124.219 124.219 120.236 3.983 RESID 106 (A): CA 52.213 52.213 51.586 0.627 RESID 106 (A): H 8.153 8.153 8.079 0.074 RESID 107 (E): N 119.472 119.472 119.072 0.400 RESID 107 (E): CA 55.794 55.794 55.132 0.662 RESID 107 (E): H 8.239 8.239 8.651 -0.412 RESID 108 (K): N 123.677 123.677 121.585 2.092 RESID 108 (K): CA 56.383 56.383 57.097 -0.714 RESID 108 (K): H 8.605 8.605 8.432 0.173 RESID 109 (T): N 115.958 115.958 118.717 -2.759 RESID 109 (T): CA 62.041 62.041 61.692 0.349 RESID 109 (T): H 8.021 8.021 8.164 -0.143 RESID 110 (L): N 127.056 127.056 127.227 -0.171 RESID 110 (L): CA 54.258 54.258 55.052 -0.794 RESID 110 (L): H 8.920 8.920 8.259 0.661 RESID 111 (G): N 106.863 106.863 108.293 -1.430 RESID 111 (G): CA 45.622 45.622 45.143 0.479 RESID 111 (G): H 8.418 8.418 8.610 -0.192 RESID 112 (D): N 115.365 115.365 118.119 -2.754 RESID 112 (D): CA 53.565 53.565 54.288 -0.723 RESID 112 (D): H 8.680 8.680 8.123 0.557 RESID 113 (F): N 115.749 115.749 117.935 -2.186 RESID 113 (F): CA 56.112 56.112 56.284 -0.172 RESID 113 (F): H 7.232 7.232 7.604 -0.372 RESID 114 (A): N 123.603 123.603 124.573 -0.970 RESID 114 (A): CA 50.537 50.537 50.358 0.179 RESID 114 (A): H 8.392 8.392 8.809 -0.417 RESID 115 (A): N 118.473 118.473 122.530 -4.057 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.091 -6.244 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.132 -2.833 RESID 117 (Y): CA 57.752 57.752 58.097 -0.345 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.342 -1.756 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.142 -2.290 RESID 119 (K): CA 58.120 58.120 58.630 -0.510 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.739 3.655 RESID 124 (T): CA 61.652 61.652 61.805 -0.153 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.614 0.780 RESID 126 (K): CA 55.136 55.136 56.492 -1.356 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.460 4.134 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.537 2.054 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.435 -0.139 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.702 -1.167 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.891 -0.877 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.680 -2.439 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.424 -1.213 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.033 -1.330 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.879 -2.680 RESID 136 (Q): CA 54.504 54.504 56.217 -1.712 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.083 -0.447 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.580 -3.110 RESID 138 (R): CA 53.214 53.214 54.204 -0.990 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.760 -0.145 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.580 3.186 RESID 140 (S): CA 54.504 54.504 57.172 -2.668 RESID 140 (S): H 9.278 9.278 8.738 0.540 RESID 141 (K): N 118.714 118.714 124.664 -5.950 RESID 141 (K): CA 54.680 54.680 54.600 0.080 RESID 141 (K): H 7.840 7.840 8.105 -0.265 RESID 142 (K): N 126.494 126.494 126.182 0.312 RESID 142 (K): CA 54.522 54.522 57.674 -3.152 RESID 142 (K): H 8.063 8.063 8.310 -0.247 RESID 143 (M): N 119.894 119.894 122.646 -2.752 RESID 143 (M): CA 54.675 54.675 53.947 0.728 RESID 143 (M): H 8.804 8.804 8.900 -0.096 RESID 144 (V): N 122.028 122.028 121.798 0.230 RESID 144 (V): CA 61.645 61.645 59.785 1.860 RESID 144 (V): H 8.193 8.193 8.469 -0.276 RESID 145 (D): N 131.694 131.694 129.404 2.290 RESID 145 (D): CA 50.326 50.326 51.458 -1.132 RESID 145 (D): H 9.811 9.811 8.518 1.293 RESID 146 (P): HA 4.108 4.108 4.251 -0.143 RESID 146 (P): CA 64.107 64.107 64.528 -0.421 RESID 147 (E): N 115.294 115.294 117.028 -1.734 RESID 147 (E): CA 56.541 56.541 57.467 -0.925 RESID 147 (E): H 8.320 8.320 8.470 -0.150 RESID 148 (K): N 117.929 117.929 118.825 -0.896 RESID 148 (K): CA 53.097 53.097 53.839 -0.742 RESID 148 (K): H 7.660 7.660 7.336 0.324 RESID 149 (P): HA 4.233 4.233 4.380 -0.147 RESID 149 (P): CA 64.886 64.886 64.445 0.441 RESID 150 (Q): N 119.531 119.531 115.380 4.151 RESID 150 (Q): CA 56.883 56.883 57.970 -1.087 RESID 150 (Q): H 9.378 9.378 8.161 1.217 RESID 151 (L): N 117.441 117.441 117.872 -0.431 RESID 151 (L): CA 54.333 54.333 55.473 -1.140 RESID 151 (L): H 7.142 7.142 7.489 -0.347 RESID 152 (G): N 103.991 103.991 104.240 -0.249 RESID 152 (G): CA 44.272 44.272 44.614 -0.342 RESID 152 (G): H 7.441 7.441 7.407 0.034 RESID 153 (M): N 120.094 120.094 122.496 -2.402 RESID 153 (M): CA 55.456 55.456 54.662 0.794 RESID 153 (M): H 8.224 8.224 8.468 -0.244 RESID 154 (I): N 121.419 121.419 125.319 -3.900 RESID 154 (I): CA 58.867 58.867 59.269 -0.402 RESID 154 (I): H 8.168 8.168 8.879 -0.711 RESID 155 (D): N 118.739 118.739 127.969 -9.230 RESID 155 (D): CA 55.803 55.803 54.515 1.288 RESID 155 (D): H 7.966 7.966 8.582 -0.616 RESID 156 (R): N 123.603 123.603 124.309 -0.706 RESID 156 (R): CA 54.689 54.689 55.026 -0.337 RESID 156 (R): H 7.803 7.803 8.161 -0.358 RESID 157 (W): N 122.394 122.394 125.923 -3.529 RESID 157 (W): CA 56.769 56.769 56.441 0.328 RESID 157 (W): H 8.527 8.527 8.247 0.280 RESID 158 (Y): N 114.400 114.400 114.346 0.054 RESID 158 (Y): CA 56.389 56.389 57.870 -1.481 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.414 -0.811 RESID 159 (H): CA 57.330 57.330 55.433 1.897 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.163 -0.620 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.626 0.581 RESID 162 (C): CA 62.166 62.166 62.294 -0.128 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.021 2.814 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.572 -3.714 RESID 164 (V): CA 66.673 66.673 66.595 0.078 RESID 164 (V): H 8.235 8.235 8.357 -0.122 RESID 165 (K): N 118.473 118.473 119.725 -1.252 RESID 165 (K): CA 58.727 58.727 59.311 -0.584 RESID 165 (K): H 7.511 7.511 7.960 -0.449 RESID 166 (N): N 115.649 115.649 115.710 -0.061 RESID 166 (N): CA 52.635 52.635 52.684 -0.050 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.079 -0.934 RESID 167 (R): CA 60.481 60.481 60.111 0.370 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.520 -1.011 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.552 -0.128 RESID 169 (E): N 122.739 122.739 120.519 2.220 RESID 169 (E): CA 58.892 58.892 58.571 0.321 RESID 169 (E): H 8.395 8.395 8.484 -0.089 RESID 170 (L): N 115.955 115.955 116.525 -0.570 RESID 170 (L): CA 54.925 54.925 54.965 -0.040 RESID 170 (L): H 7.761 7.761 7.772 -0.011 RESID 171 (G): N 106.618 106.618 106.431 0.187 RESID 171 (G): CA 45.188 45.188 45.623 -0.435 RESID 171 (G): H 7.734 7.734 7.650 0.084 RESID 172 (F): N 123.738 123.738 121.299 2.439 RESID 172 (F): CA 57.734 57.734 56.050 1.684 RESID 172 (F): H 8.125 8.125 8.171 -0.046 RESID 173 (R): N 126.794 126.794 125.249 1.545 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.589 -1.664 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.245 -0.082 RESID 175 (E): N 112.619 112.619 116.988 -4.369 RESID 175 (E): CA 56.944 56.944 56.987 -0.043 RESID 175 (E): H 8.966 8.966 8.623 0.343 RESID 176 (Y): N 122.386 122.386 119.418 2.968 RESID 176 (Y): CA 52.993 52.993 58.837 -5.844 RESID 176 (Y): H 7.514 7.514 7.070 0.444 RESID 177 (S): N 112.252 112.252 116.515 -4.263 RESID 177 (S): CA 55.415 55.415 56.028 -0.612 RESID 177 (S): H 8.126 8.126 9.620 -1.494 RESID 178 (A): N 121.897 121.897 124.343 -2.446 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.063 -4.700 RESID 179 (S): CA 58.892 58.892 59.764 -0.872 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.253 -0.913 RESID 180 (Q): CA 55.953 55.953 55.745 0.208 RESID 180 (Q): H 7.598 7.598 7.268 0.330 RESID 181 (L): N 119.508 119.508 121.503 -1.995 RESID 181 (L): CA 55.136 55.136 55.277 -0.141 RESID 181 (L): H 7.652 7.652 7.497 0.155 RESID 182 (K): N 128.519 128.519 125.110 3.409 RESID 182 (K): CA 58.640 58.640 58.052 0.588 RESID 182 (K): H 9.088 9.088 8.760 0.328 RESID 183 (G): N 113.965 113.965 114.958 -0.993 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.546 -6.893 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.439 0.259 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.090 -1.291 RESID 187 (L): CA 54.130 54.130 53.765 0.365 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.057 -1.805 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.782 1.157 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.249 -1.764 RESID 190 (E): CA 59.648 59.648 60.007 -0.359 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.263 -0.682 RESID 191 (D): CA 57.005 57.005 57.307 -0.302 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.715 0.373 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 120.008 -4.208 RESID 193 (E): CA 58.510 58.510 59.461 -0.951 RESID 193 (E): H 8.218 8.218 8.175 0.043 RESID 194 (A): N 121.240 121.240 121.943 -0.703 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.848 -0.839 RESID 195 (L): CA 57.254 57.254 57.840 -0.586 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.264 -0.345 RESID 196 (K): CA 59.454 59.454 59.610 -0.156 RESID 196 (K): H 8.421 8.421 8.158 0.263 RESID 197 (K): N 115.298 115.298 118.973 -3.675 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.169 -1.343 RESID 198 (Q): CA 57.281 57.281 57.250 0.031 RESID 198 (Q): H 7.315 7.315 7.689 -0.374 RESID 199 (L): N 117.828 117.828 122.452 -4.624 RESID 199 (L): CA 51.380 51.380 52.103 -0.723 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 63.399 0.128 RESID 201 (G): N 108.409 108.409 106.519 1.890 RESID 201 (G): CA 44.297 44.297 44.546 -0.249 RESID 201 (G): H 8.370 8.370 7.954 0.416 RESID 202 (V): N 120.044 120.044 118.045 1.999 RESID 202 (V): CA 61.298 61.298 60.569 0.729 RESID 202 (V): H 8.050 8.050 8.242 -0.192 RESID 203 (K): N 124.891 124.891 122.788 2.103 RESID 203 (K): CA 55.636 55.636 56.568 -0.932 RESID 203 (K): H 8.350 8.350 7.589 0.761 RESID 204 (S): N 117.895 117.895 114.907 2.988 RESID 204 (S): CA 57.849 57.849 59.183 -1.334 RESID 204 (S): H 8.375 8.375 8.156 0.219 RESID 205 (E): N 123.136 123.136 126.894 -3.758 RESID 205 (E): CA 56.237 56.237 56.736 -0.499 RESID 205 (E): H 8.516 8.516 8.638 -0.122 RESID 206 (G): N 109.546 109.546 107.882 1.664 RESID 206 (G): CA 44.867 44.867 45.337 -0.470 RESID 206 (G): H 8.378 8.378 8.342 0.036 RESID 207 (K): N 120.795 120.795 120.411 0.384 RESID 207 (K): CA 55.675 55.675 56.755 -1.080 RESID 207 (K): H 8.120 8.120 7.710 0.410 RESID 208 (R): N 122.719 122.719 125.211 -2.492 RESID 208 (R): CA 55.610 55.610 56.991 -1.381 RESID 208 (R): H 8.403 8.403 8.690 -0.287 RESID 209 (K): N 122.771 122.771 121.966 0.805 RESID 209 (K): CA 56.294 56.294 55.165 1.129 RESID 209 (K): H 8.344 8.344 8.345 -0.001 RESID 210 (G): N 110.488 110.488 107.259 3.229 RESID 210 (G): CA 45.060 45.060 44.495 0.565 RESID 210 (G): H 8.587 8.587 7.624 0.963 RESID 211 (D): N 120.011 120.011 119.985 0.026 RESID 211 (D): CA 53.933 53.933 55.239 -1.306 RESID 211 (D): H 8.192 8.192 8.521 -0.329 RESID 212 (E): N 120.328 120.328 122.425 -2.097 RESID 212 (E): CA 56.435 56.435 55.246 1.189 RESID 212 (E): H 8.386 8.386 8.532 -0.146 RESID 213 (V): N 119.504 119.504 120.120 -0.616 RESID 213 (V): CA 61.539 61.539 63.923 -2.384 RESID 213 (V): H 8.070 8.070 8.465 -0.395 N HA C CA CB H RESID 4 (S): -0.692 ----- ----- 0.021 ----- -0.075 RESID 5 (S): -3.529 ----- ----- -0.219 ----- -0.294 RESID 6 (D): -4.827 ----- ----- -0.852 ----- -0.385 RESID 7 (K): 0.682 ----- ----- -0.324 ----- 0.585 RESID 8 (L): 1.777 ----- ----- 1.147 ----- 0.144 RESID 9 (Y): -6.277 ----- ----- -2.492 ----- -0.748 RESID 10 (R): 0.258 ----- ----- -0.684 ----- -0.557 RESID 11 (V): -1.876 ----- ----- -1.562 ----- 0.094 RESID 12 (E): -4.966 ----- ----- -0.524 ----- 0.017 RESID 13 (Y): -1.900 ----- ----- -0.637 ----- -0.563 RESID 14 (A): -1.771 ----- ----- 0.870 ----- 0.643 RESID 15 (K): -1.798 ----- ----- -0.487 ----- -1.952 RESID 16 (S): 3.786 ----- ----- 0.038 ----- 0.311 RESID 17 (G): 2.288 ----- ----- 0.112 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.097 ----- 0.897 RESID 19 (A): 0.957 ----- ----- -0.515 ----- 0.704 RESID 20 (S): -1.280 ----- ----- 0.079 ----- 0.290 RESID 21 (C): 0.066 ----- ----- -1.758 ----- -0.673 RESID 22 (K): -1.017 ----- ----- -1.707 ----- 0.416 RESID 23 (K): 2.101 ----- ----- -0.964 ----- 1.098 RESID 24 (C): 0.105 ----- ----- 0.939 ----- 0.032 RESID 25 (S): 2.145 ----- ----- 0.825 ----- -0.174 RESID 26 (E): -1.875 ----- ----- -1.634 ----- 0.698 RESID 27 (S): 0.543 ----- ----- 0.050 ----- 0.061 RESID 28 (I): 3.047 ----- ----- -0.491 ----- -0.618 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.653 ----- ----- -0.187 ----- 0.423 RESID 31 (D): 0.005 ----- ----- 1.100 ----- 0.216 RESID 32 (S): 1.065 ----- ----- 0.073 ----- 0.135 RESID 33 (L): -2.441 ----- ----- 0.371 ----- 0.097 RESID 34 (R): 0.119 ----- ----- -0.593 ----- 0.477 RESID 35 (M): -0.750 ----- ----- -1.404 ----- -0.138 RESID 36 (A): 1.376 ----- ----- -0.786 ----- 0.595 RESID 37 (I): -6.117 ----- ----- -0.149 ----- -0.294 RESID 38 (M): -4.243 ----- ----- -3.482 ----- -0.348 RESID 39 (V): 4.884 ----- ----- 0.220 ----- 0.740 RESID 40 (Q): -0.388 ----- ----- -0.320 ----- -0.241 RESID 42 (P): ----- ----- ----- -1.264 ----- ----- RESID 43 (M): -0.707 ----- ----- -0.618 ----- 0.064 RESID 44 (F): 0.931 ----- ----- -1.125 ----- -0.057 RESID 45 (D): -3.860 ----- ----- -2.088 ----- -0.292 RESID 46 (G): 1.092 ----- ----- -0.405 ----- -0.555 RESID 47 (K): -4.754 ----- ----- -1.053 ----- -0.291 RESID 48 (V): -7.598 ----- ----- -2.227 ----- 0.384 RESID 49 (P): ----- ----- ----- 0.248 ----- ----- RESID 50 (H): 1.208 ----- ----- -1.059 ----- 1.150 RESID 51 (W): -2.924 ----- ----- 0.301 ----- 0.596 RESID 52 (Y): -1.491 ----- ----- -1.312 ----- 0.110 RESID 53 (H): -1.930 ----- ----- 1.455 ----- 0.431 RESID 54 (F): -1.284 ----- ----- 0.981 ----- 0.211 RESID 55 (S): -5.970 ----- ----- -0.451 ----- 0.527 RESID 56 (C): -1.819 ----- ----- 0.551 ----- -1.273 RESID 57 (F): -3.878 ----- ----- -0.666 ----- -0.091 RESID 58 (W): 0.689 ----- ----- -1.477 ----- -0.971 RESID 59 (K): -1.017 ----- ----- -1.155 ----- 0.057 RESID 60 (V): -3.366 ----- ----- 0.897 ----- -0.204 RESID 61 (G): -1.071 ----- ----- 0.836 ----- 0.205 RESID 62 (H): -1.127 ----- ----- 0.568 ----- 0.154 RESID 63 (S): -0.370 ----- ----- -0.073 ----- 0.119 RESID 64 (I): 3.837 ----- ----- -0.960 ----- 0.049 RESID 65 (R): -1.231 ----- ----- -0.271 ----- 0.137 RESID 66 (H): -1.138 ----- ----- -0.780 ----- 0.945 RESID 67 (P): ----- ----- ----- -0.094 ----- ----- RESID 68 (D): -5.603 ----- ----- -1.408 ----- 0.177 RESID 69 (V): 1.267 ----- ----- -1.368 ----- -0.015 RESID 70 (E): -3.667 ----- ----- -0.329 ----- -0.067 RESID 71 (V): -1.871 ----- ----- -0.807 ----- -0.103 RESID 72 (D): 2.766 ----- ----- 0.500 ----- 0.062 RESID 73 (G): -0.568 ----- ----- -1.217 ----- -0.086 RESID 74 (F): -0.619 ----- ----- 0.483 ----- -0.057 RESID 75 (S): -3.532 ----- ----- -0.485 ----- -0.157 RESID 76 (E): -1.136 ----- ----- -0.309 ----- -0.129 RESID 77 (L): -1.688 ----- ----- -0.933 ----- -0.229 RESID 78 (R): -0.729 ----- ----- 0.366 ----- 0.190 RESID 79 (W): -0.165 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.341 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.965 ----- ----- -0.320 ----- -0.487 RESID 82 (Q): 2.140 ----- ----- 0.445 ----- 0.367 RESID 83 (Q): -3.878 ----- ----- -0.764 ----- -0.239 RESID 84 (K): -1.372 ----- ----- -0.716 ----- -0.544 RESID 85 (V): 2.053 ----- ----- -0.603 ----- 0.286 RESID 86 (K): -2.245 ----- ----- 0.070 ----- 0.249 RESID 87 (K): -1.489 ----- ----- -1.158 ----- 0.347 RESID 88 (T): 1.072 ----- ----- 0.450 ----- -0.342 RESID 89 (A): 0.643 ----- ----- -0.101 ----- 0.132 RESID 90 (E): -1.345 ----- ----- -0.091 ----- 0.291 RESID 91 (A): -2.518 ----- ----- 0.172 ----- -0.266 RESID 92 (G): -4.271 ----- ----- 0.766 ----- -0.253 RESID 93 (G): 0.282 ----- ----- 0.029 ----- -0.435 RESID 94 (V): 0.310 ----- ----- 0.095 ----- -0.017 RESID 95 (T): -3.495 ----- ----- -0.148 ----- -0.349 RESID 96 (G): 1.399 ----- ----- -0.531 ----- 0.228 RESID 97 (K): -0.747 ----- ----- -0.777 ----- -0.479 RESID 98 (G): 1.341 ----- ----- -0.047 ----- 0.232 RESID 99 (Q): -1.581 ----- ----- -0.568 ----- 0.140 RESID 100 (D): 0.622 ----- ----- 0.442 ----- -0.131 RESID 101 (G): -2.488 ----- ----- -0.443 ----- -0.630 RESID 102 (I): -1.171 ----- ----- -0.442 ----- -0.110 RESID 103 (G): 4.898 ----- ----- 0.176 ----- 0.943 RESID 104 (S): -0.867 ----- ----- -0.291 ----- -0.365 RESID 105 (K): 3.072 ----- ----- -1.359 ----- 0.209 RESID 106 (A): 3.983 ----- ----- 0.627 ----- 0.074 RESID 107 (E): 0.400 ----- ----- 0.662 ----- -0.412 RESID 108 (K): 2.092 ----- ----- -0.714 ----- 0.173 RESID 109 (T): -2.759 ----- ----- 0.349 ----- -0.143 RESID 110 (L): -0.171 ----- ----- -0.794 ----- 0.661 RESID 111 (G): -1.430 ----- ----- 0.479 ----- -0.192 RESID 112 (D): -2.754 ----- ----- -0.723 ----- 0.557 RESID 113 (F): -2.186 ----- ----- -0.172 ----- -0.372 RESID 114 (A): -0.970 ----- ----- 0.179 ----- -0.417 RESID 115 (A): -4.057 ----- ----- -0.557 ----- 0.077 RESID 116 (E): -6.244 ----- ----- -0.597 ----- 0.347 RESID 117 (Y): -2.833 ----- ----- -0.345 ----- -0.508 RESID 118 (A): -1.756 ----- ----- 0.583 ----- 0.591 RESID 119 (K): -2.290 ----- ----- -0.510 ----- -1.990 RESID 120 (S): 3.883 ----- ----- -0.287 ----- 0.166 RESID 122 (R): -4.600 ----- ----- 0.150 ----- 1.113 RESID 123 (S): 3.775 ----- ----- -0.296 ----- 1.756 RESID 124 (T): 3.655 ----- ----- -0.153 ----- 0.789 RESID 125 (C): -0.073 ----- ----- -1.395 ----- -0.228 RESID 126 (K): 0.780 ----- ----- -1.356 ----- 0.626 RESID 127 (G): 4.134 ----- ----- -0.486 ----- 1.492 RESID 128 (C): 2.054 ----- ----- 0.769 ----- 0.410 RESID 129 (M): -0.139 ----- ----- -0.107 ----- -0.077 RESID 130 (E): -0.923 ----- ----- -1.167 ----- 0.826 RESID 131 (K): -3.280 ----- ----- -0.877 ----- 0.011 RESID 132 (I): -2.439 ----- ----- -0.525 ----- 0.150 RESID 133 (E): 1.746 ----- ----- 1.084 ----- 0.159 RESID 134 (K): -1.213 ----- ----- -0.134 ----- -0.324 RESID 135 (G): -1.330 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.680 ----- ----- -1.712 ----- -0.191 RESID 137 (V): -0.447 ----- ----- 0.484 ----- 0.124 RESID 138 (R): -3.110 ----- ----- -0.990 ----- 0.375 RESID 139 (L): -0.145 ----- ----- -0.724 ----- 0.178 RESID 140 (S): 3.186 ----- ----- -2.668 ----- 0.540 RESID 141 (K): -5.950 ----- ----- 0.080 ----- -0.265 RESID 142 (K): 0.312 ----- ----- -3.152 ----- -0.247 RESID 143 (M): -2.752 ----- ----- 0.728 ----- -0.096 RESID 144 (V): 0.230 ----- ----- 1.860 ----- -0.276 RESID 145 (D): 2.290 ----- ----- -1.132 ----- 1.293 RESID 146 (P): ----- -0.143 ----- -0.421 ----- ----- RESID 147 (E): -1.734 ----- ----- -0.925 ----- -0.150 RESID 148 (K): -0.896 ----- ----- -0.742 ----- 0.324 RESID 149 (P): ----- -0.147 ----- 0.441 ----- ----- RESID 150 (Q): 4.151 ----- ----- -1.087 ----- 1.217 RESID 151 (L): -0.431 ----- ----- -1.140 ----- -0.347 RESID 152 (G): -0.249 ----- ----- -0.342 ----- 0.034 RESID 153 (M): -2.402 ----- ----- 0.794 ----- -0.244 RESID 154 (I): -3.900 ----- ----- -0.402 ----- -0.711 RESID 155 (D): -9.230 ----- ----- 1.288 ----- -0.616 RESID 156 (R): -0.706 ----- ----- -0.337 ----- -0.358 RESID 157 (W): -3.529 ----- ----- 0.328 ----- 0.280 RESID 158 (Y): 0.054 ----- ----- -1.481 ----- 0.655 RESID 159 (H): -0.811 ----- ----- 1.897 ----- 1.263 RESID 160 (P): ----- -0.100 ----- 1.411 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.620 ----- 0.594 RESID 162 (C): 0.581 ----- ----- -0.128 ----- -1.031 RESID 163 (F): 2.814 ----- ----- -0.930 ----- 0.020 RESID 164 (V): -3.714 ----- ----- 0.078 ----- -0.122 RESID 165 (K): -1.252 ----- ----- -0.584 ----- -0.449 RESID 166 (N): -0.061 ----- ----- -0.050 ----- -0.244 RESID 167 (R): -0.934 ----- ----- 0.370 ----- -0.386 RESID 168 (E): -1.011 ----- ----- -0.395 ----- -0.128 RESID 169 (E): 2.220 ----- ----- 0.321 ----- -0.089 RESID 170 (L): -0.570 ----- ----- -0.040 ----- -0.011 RESID 171 (G): 0.187 ----- ----- -0.435 ----- 0.084 RESID 172 (F): 2.439 ----- ----- 1.684 ----- -0.046 RESID 173 (R): 1.545 ----- ----- -0.848 ----- -1.664 RESID 174 (P): ----- -0.332 ----- -0.082 ----- ----- RESID 175 (E): -4.369 ----- ----- -0.043 ----- 0.343 RESID 176 (Y): 2.968 ----- ----- -5.844 ----- 0.444 RESID 177 (S): -4.263 ----- ----- -0.612 ----- -1.494 RESID 178 (A): -2.446 ----- ----- -1.399 ----- -0.091 RESID 179 (S): -4.700 ----- ----- -0.872 ----- -0.766 RESID 180 (Q): -0.913 ----- ----- 0.208 ----- 0.330 RESID 181 (L): -1.995 ----- ----- -0.141 ----- 0.155 RESID 182 (K): 3.409 ----- ----- 0.588 ----- 0.328 RESID 183 (G): -0.993 ----- ----- -0.489 ----- 0.223 RESID 184 (F): -0.477 ----- ----- -0.380 ----- -0.018 RESID 185 (S): -6.893 ----- ----- -0.834 ----- -0.446 RESID 186 (L): -1.148 ----- ----- 0.259 ----- 0.013 RESID 187 (L): -1.291 ----- ----- 0.365 ----- -0.151 RESID 188 (A): -1.805 ----- ----- -0.395 ----- 0.350 RESID 189 (T): 1.157 ----- ----- -0.271 ----- 0.315 RESID 190 (E): -1.764 ----- ----- -0.359 ----- 0.853 RESID 191 (D): -0.682 ----- ----- -0.302 ----- -0.635 RESID 192 (K): 0.823 ----- ----- 0.373 ----- 0.344 RESID 193 (E): -4.208 ----- ----- -0.951 ----- 0.043 RESID 194 (A): -0.703 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.839 ----- ----- -0.586 ----- 0.360 RESID 196 (K): -0.345 ----- ----- -0.156 ----- 0.263 RESID 197 (K): -3.675 ----- ----- -0.923 ----- -0.507 RESID 198 (Q): -1.343 ----- ----- 0.031 ----- -0.374 RESID 199 (L): -4.624 ----- ----- -0.723 ----- -0.259 RESID 200 (P): ----- ----- ----- 0.128 ----- ----- RESID 201 (G): 1.890 ----- ----- -0.249 ----- 0.416 RESID 202 (V): 1.999 ----- ----- 0.729 ----- -0.192 RESID 203 (K): 2.103 ----- ----- -0.932 ----- 0.761 RESID 204 (S): 2.988 ----- ----- -1.334 ----- 0.219 RESID 205 (E): -3.758 ----- ----- -0.499 ----- -0.122 RESID 206 (G): 1.664 ----- ----- -0.470 ----- 0.036 RESID 207 (K): 0.384 ----- ----- -1.080 ----- 0.410 RESID 208 (R): -2.492 ----- ----- -1.381 ----- -0.287 RESID 209 (K): 0.805 ----- ----- 1.129 ----- -0.001 RESID 210 (G): 3.229 ----- ----- 0.565 ----- 0.963 RESID 211 (D): 0.026 ----- ----- -1.306 ----- -0.329 RESID 212 (E): -2.097 ----- ----- 1.189 ----- -0.146 RESID 213 (V): -0.616 ----- ----- -2.384 ----- -0.395 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 199 Average Difference: 0.853 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 4 Average Difference: 0.180 +/- 0.103 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 209 Average Difference: 0.354 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 199 Average Difference: -0.039 +/- 0.535 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.279 -0.230 RESID 4 (S): N 117.200 117.200 116.691 0.509 RESID 4 (S): CA 58.033 58.033 57.809 0.224 RESID 4 (S): H 8.517 8.517 7.756 0.761 RESID 5 (S): N 117.200 117.200 118.707 -1.507 RESID 5 (S): CA 57.862 57.862 58.450 -0.588 RESID 5 (S): H 8.360 8.360 8.295 0.065 RESID 6 (D): N 122.367 122.367 121.718 0.649 RESID 6 (D): CA 53.834 53.834 54.371 -0.537 RESID 6 (D): H 8.319 8.319 8.545 -0.226 RESID 7 (K): N 120.499 120.499 119.965 0.534 RESID 7 (K): CA 55.812 55.812 56.986 -1.174 RESID 7 (K): H 8.147 8.147 7.814 0.333 RESID 8 (L): N 123.053 123.053 121.300 1.753 RESID 8 (L): CA 55.461 55.461 55.322 0.140 RESID 8 (L): H 8.763 8.763 8.617 0.146 RESID 9 (Y): N 110.539 110.539 115.876 -5.337 RESID 9 (Y): CA 53.925 53.925 56.218 -2.293 RESID 9 (Y): H 6.704 6.704 7.427 -0.723 RESID 10 (R): N 120.781 120.781 120.513 0.268 RESID 10 (R): CA 54.084 54.084 54.767 -0.683 RESID 10 (R): H 8.290 8.290 8.838 -0.548 RESID 11 (V): N 122.794 122.794 124.674 -1.880 RESID 11 (V): CA 58.094 58.094 59.654 -1.560 RESID 11 (V): H 8.878 8.878 8.784 0.094 RESID 12 (E): N 119.267 119.267 124.238 -4.971 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.378 0.017 RESID 13 (Y): N 118.383 118.383 120.287 -1.904 RESID 13 (Y): CA 56.812 56.812 57.443 -0.631 RESID 13 (Y): H 7.798 7.798 8.363 -0.565 RESID 14 (A): N 125.582 125.582 127.362 -1.780 RESID 14 (A): CA 53.921 53.921 53.055 0.866 RESID 14 (A): H 9.433 9.433 8.792 0.641 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.697 2.281 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.670 0.424 RESID 18 (R): N 115.194 115.194 119.856 -4.662 RESID 18 (R): CA 56.180 56.180 56.273 -0.093 RESID 18 (R): H 8.473 8.473 7.576 0.897 RESID 19 (A): N 123.894 123.894 122.943 0.951 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.977 -1.285 RESID 20 (S): CA 56.681 56.681 56.606 0.075 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.210 0.063 RESID 21 (C): CA 57.694 57.694 59.459 -1.765 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.210 -1.023 RESID 22 (K): CA 55.880 55.880 57.587 -1.707 RESID 22 (K): H 8.556 8.556 8.150 0.406 RESID 23 (K): N 121.212 121.212 119.127 2.085 RESID 23 (K): CA 57.076 57.076 58.045 -0.969 RESID 23 (K): H 8.954 8.954 7.868 1.086 RESID 24 (C): N 116.990 116.990 116.901 0.089 RESID 24 (C): CA 58.788 58.788 57.856 0.932 RESID 24 (C): H 8.159 8.159 8.136 0.023 RESID 25 (S): N 116.069 116.069 113.928 2.141 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.480 -1.880 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.786 0.534 RESID 27 (S): CA 58.834 58.834 58.786 0.048 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.554 3.041 RESID 28 (I): CA 58.173 58.173 58.669 -0.496 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.406 1.657 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.006 0.014 RESID 31 (D): CA 57.374 57.374 56.274 1.100 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.684 1.062 RESID 32 (S): CA 58.427 58.427 58.358 0.069 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.552 -2.455 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.471 0.117 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.596 0.480 RESID 35 (M): N 118.607 118.607 119.356 -0.749 RESID 35 (M): CA 53.003 53.003 54.403 -1.400 RESID 35 (M): H 8.521 8.521 8.666 -0.145 RESID 36 (A): N 123.494 123.494 122.109 1.385 RESID 36 (A): CA 49.299 49.299 50.104 -0.805 RESID 36 (A): H 9.440 9.440 8.841 0.599 RESID 37 (I): N 116.136 116.136 122.663 -6.527 RESID 37 (I): CA 59.805 59.805 59.658 0.147 RESID 37 (I): H 7.849 7.849 8.121 -0.272 RESID 38 (M): N 125.094 125.094 129.582 -4.488 RESID 38 (M): CA 52.292 52.292 56.951 -4.659 RESID 38 (M): H 8.242 8.242 8.490 -0.248 RESID 39 (V): N 121.400 121.400 120.167 1.233 RESID 39 (V): CA 59.383 59.383 61.329 -1.946 RESID 39 (V): H 8.523 8.523 7.543 0.980 RESID 40 (Q): N 123.935 123.935 126.217 -2.282 RESID 40 (Q): CA 55.578 55.578 56.490 -0.912 RESID 40 (Q): H 8.402 8.402 8.612 -0.210 RESID 42 (P): CA 62.881 62.881 64.104 -1.223 RESID 43 (M): N 116.094 116.094 117.952 -1.858 RESID 43 (M): CA 55.596 55.596 56.036 -0.440 RESID 43 (M): H 8.014 8.014 7.882 0.132 RESID 44 (F): N 115.285 115.285 113.905 1.380 RESID 44 (F): CA 54.826 54.826 55.781 -0.955 RESID 44 (F): H 7.038 7.038 7.032 0.006 RESID 45 (D): N 118.794 118.794 122.797 -4.003 RESID 45 (D): CA 53.162 53.162 55.180 -2.018 RESID 45 (D): H 8.373 8.373 8.596 -0.223 RESID 46 (G): N 110.990 110.990 111.464 -0.474 RESID 46 (G): CA 44.234 44.234 44.723 -0.489 RESID 46 (G): H 7.382 7.382 7.895 -0.513 RESID 47 (K): N 116.894 116.894 121.375 -4.481 RESID 47 (K): CA 54.030 54.030 54.957 -0.927 RESID 47 (K): H 8.049 8.049 8.273 -0.224 RESID 48 (V): N 116.436 116.436 124.900 -8.464 RESID 48 (V): CA 56.703 56.703 58.008 -1.305 RESID 48 (V): H 8.920 8.920 8.665 0.256 RESID 49 (P): CA 61.596 61.596 61.463 0.133 RESID 50 (H): N 124.294 124.294 123.085 1.209 RESID 50 (H): CA 53.907 53.907 55.132 -1.225 RESID 50 (H): H 8.678 8.678 7.635 1.043 RESID 51 (W): N 121.479 121.479 124.451 -2.972 RESID 51 (W): CA 57.129 57.129 56.814 0.315 RESID 51 (W): H 8.756 8.756 8.181 0.575 RESID 52 (Y): N 114.163 114.163 115.657 -1.494 RESID 52 (Y): CA 56.066 56.066 57.392 -1.326 RESID 52 (Y): H 9.313 9.313 9.211 0.102 RESID 53 (H): N 118.763 118.763 120.702 -1.939 RESID 53 (H): CA 59.604 59.604 58.163 1.441 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.322 -1.284 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.962 -5.984 RESID 55 (S): CA 61.219 61.219 61.680 -0.461 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.577 -1.838 RESID 56 (C): CA 62.790 62.790 62.258 0.532 RESID 56 (C): H 7.016 7.016 8.300 -1.284 RESID 57 (F): N 117.761 117.761 121.643 -3.882 RESID 57 (F): CA 60.929 60.929 61.618 -0.689 RESID 57 (F): H 8.017 8.017 8.132 -0.115 RESID 58 (W): N 114.702 114.702 114.043 0.659 RESID 58 (W): CA 56.453 56.453 57.976 -1.523 RESID 58 (W): H 6.496 6.496 7.492 -0.996 RESID 59 (K): N 117.393 117.393 118.379 -0.986 RESID 59 (K): CA 56.514 56.514 57.699 -1.185 RESID 59 (K): H 7.539 7.539 7.550 -0.011 RESID 60 (V): N 114.682 114.682 117.573 -2.891 RESID 60 (V): CA 62.105 62.105 62.366 -0.261 RESID 60 (V): H 7.072 7.072 7.299 -0.227 RESID 61 (G): N 105.827 105.827 106.511 -0.684 RESID 61 (G): CA 45.394 45.394 44.675 0.719 RESID 61 (G): H 7.428 7.428 7.317 0.111 RESID 62 (H): N 119.294 119.294 121.117 -1.823 RESID 62 (H): CA 55.540 55.540 56.000 -0.460 RESID 62 (H): H 7.560 7.560 7.236 0.324 RESID 63 (S): N 116.800 116.800 118.154 -1.354 RESID 63 (S): CA 57.052 57.052 57.850 -0.798 RESID 63 (S): H 8.374 8.374 8.497 -0.123 RESID 64 (I): N 125.724 125.724 123.048 2.676 RESID 64 (I): CA 60.192 60.192 60.706 -0.514 RESID 64 (I): H 8.765 8.765 8.718 0.047 RESID 65 (R): N 126.352 126.352 126.666 -0.314 RESID 65 (R): CA 56.787 56.787 56.750 0.037 RESID 65 (R): H 8.989 8.989 8.345 0.644 RESID 66 (H): N 115.852 115.852 119.550 -3.698 RESID 66 (H): CA 51.801 51.801 52.654 -0.853 RESID 66 (H): H 8.828 8.828 7.887 0.941 RESID 67 (P): CA 65.218 65.218 65.311 -0.092 RESID 68 (D): N 110.757 110.757 116.360 -5.603 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.417 1.205 RESID 69 (V): CA 62.228 62.228 63.256 -1.028 RESID 69 (V): H 7.165 7.165 7.212 -0.047 RESID 70 (E): N 115.759 115.759 118.404 -2.645 RESID 70 (E): CA 57.436 57.436 57.499 -0.063 RESID 70 (E): H 7.841 7.841 7.827 0.014 RESID 71 (V): N 117.015 117.015 118.899 -1.884 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.210 0.497 RESID 72 (D): H 9.015 9.015 8.953 0.062 RESID 73 (G): N 112.946 112.946 113.511 -0.565 RESID 73 (G): CA 44.920 44.920 46.138 -1.218 RESID 73 (G): H 8.675 8.675 8.759 -0.084 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.712 0.481 RESID 74 (F): H 7.634 7.634 7.692 -0.058 RESID 75 (S): N 109.154 109.154 112.678 -3.524 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.842 -0.157 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.295 -0.309 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.929 -1.694 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.746 -0.740 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.727 -0.163 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.070 0.047 RESID 80 (D): N 115.485 115.485 115.831 -0.346 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.693 -0.968 RESID 81 (D): CA 56.611 56.611 56.936 -0.325 RESID 81 (D): H 7.212 7.212 7.701 -0.489 RESID 82 (Q): N 121.276 121.276 119.133 2.143 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.101 -0.551 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.422 -1.370 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.094 -1.572 RESID 87 (K): CA 58.507 58.507 59.680 -1.173 RESID 87 (K): H 8.643 8.643 8.304 0.339 RESID 88 (T): N 116.017 116.017 116.675 -0.658 RESID 88 (T): CA 66.081 66.081 66.143 -0.062 RESID 88 (T): H 7.837 7.837 8.193 -0.356 RESID 89 (A): N 123.210 123.210 122.975 0.235 RESID 89 (A): CA 54.197 54.197 54.823 -0.626 RESID 89 (A): H 7.830 7.830 7.826 0.004 RESID 90 (E): N 116.765 116.765 118.290 -1.525 RESID 90 (E): CA 57.866 57.866 58.675 -0.809 RESID 90 (E): H 7.712 7.712 7.433 0.279 RESID 91 (A): N 120.568 120.568 119.844 0.724 RESID 91 (A): CA 52.512 52.512 53.092 -0.580 RESID 91 (A): H 7.473 7.473 7.726 -0.253 RESID 92 (G): N 106.372 106.372 106.925 -0.553 RESID 92 (G): CA 45.200 45.200 45.669 -0.469 RESID 92 (G): H 7.896 7.896 7.309 0.587 RESID 93 (G): N 106.355 106.355 110.199 -3.844 RESID 93 (G): CA 44.404 44.404 44.169 0.235 RESID 93 (G): H 7.772 7.772 7.806 -0.034 RESID 94 (V): N 118.147 118.147 120.503 -2.356 RESID 94 (V): CA 61.921 61.921 62.607 -0.686 RESID 94 (V): H 7.838 7.838 8.515 -0.677 RESID 95 (T): N 116.905 116.905 115.533 1.372 RESID 95 (T): CA 61.544 61.544 61.662 -0.118 RESID 95 (T): H 8.147 8.147 8.112 0.035 RESID 96 (G): N 110.815 110.815 107.501 3.314 RESID 96 (G): CA 44.858 44.858 44.617 0.241 RESID 96 (G): H 8.318 8.318 8.442 -0.124 RESID 97 (K): N 120.781 120.781 122.734 -1.953 RESID 97 (K): CA 55.966 55.966 55.858 0.108 RESID 97 (K): H 8.245 8.245 8.066 0.179 RESID 98 (G): N 109.911 109.911 110.649 -0.738 RESID 98 (G): CA 45.016 45.016 45.283 -0.267 RESID 98 (G): H 8.485 8.485 8.250 0.235 RESID 99 (Q): N 119.745 119.745 118.326 1.419 RESID 99 (Q): CA 55.478 55.478 56.236 -0.757 RESID 99 (Q): H 8.291 8.291 8.502 -0.211 RESID 100 (D): N 120.767 120.767 120.118 0.649 RESID 100 (D): CA 54.258 54.258 53.553 0.705 RESID 100 (D): H 8.372 8.372 8.396 -0.024 RESID 101 (G): N 108.642 108.642 110.870 -2.228 RESID 101 (G): CA 45.087 45.087 45.150 -0.062 RESID 101 (G): H 8.273 8.273 8.538 -0.265 RESID 102 (I): N 119.653 119.653 123.459 -3.806 RESID 102 (I): CA 61.114 61.114 61.723 -0.609 RESID 102 (I): H 7.990 7.990 8.355 -0.365 RESID 103 (G): N 112.288 112.288 109.593 2.695 RESID 103 (G): CA 44.990 44.990 44.623 0.367 RESID 103 (G): H 8.517 8.517 7.923 0.594 RESID 104 (S): N 115.552 115.552 117.731 -2.179 RESID 104 (S): CA 58.120 58.120 59.228 -1.108 RESID 104 (S): H 8.163 8.163 8.401 -0.238 RESID 105 (K): N 122.601 122.601 128.544 -5.943 RESID 105 (K): CA 56.058 56.058 56.711 -0.653 RESID 105 (K): H 8.337 8.337 8.714 -0.377 RESID 106 (A): N 124.219 124.219 123.928 0.291 RESID 106 (A): CA 52.213 52.213 51.951 0.262 RESID 106 (A): H 8.153 8.153 8.050 0.103 RESID 107 (E): N 119.472 119.472 116.758 2.714 RESID 107 (E): CA 55.794 55.794 56.913 -1.119 RESID 107 (E): H 8.239 8.239 8.628 -0.389 RESID 108 (K): N 123.677 123.677 118.514 5.163 RESID 108 (K): CA 56.383 56.383 56.214 0.169 RESID 108 (K): H 8.605 8.605 8.097 0.508 RESID 109 (T): N 115.958 115.958 111.738 4.220 RESID 109 (T): CA 62.041 62.041 62.185 -0.144 RESID 109 (T): H 8.021 8.021 7.435 0.586 RESID 110 (L): N 127.056 127.056 127.064 -0.008 RESID 110 (L): CA 54.258 54.258 55.724 -1.466 RESID 110 (L): H 8.920 8.920 8.231 0.689 RESID 111 (G): N 106.863 106.863 108.598 -1.735 RESID 111 (G): CA 45.622 45.622 45.518 0.104 RESID 111 (G): H 8.418 8.418 8.553 -0.135 RESID 112 (D): N 115.365 115.365 119.079 -3.714 RESID 112 (D): CA 53.565 53.565 54.309 -0.744 RESID 112 (D): H 8.680 8.680 8.375 0.305 RESID 113 (F): N 115.749 115.749 117.714 -1.965 RESID 113 (F): CA 56.112 56.112 56.114 -0.002 RESID 113 (F): H 7.232 7.232 7.639 -0.407 RESID 114 (A): N 123.603 123.603 124.400 -0.797 RESID 114 (A): CA 50.537 50.537 50.402 0.135 RESID 114 (A): H 8.392 8.392 8.790 -0.398 RESID 115 (A): N 118.473 118.473 122.520 -4.047 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.090 -6.243 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.141 -2.842 RESID 117 (Y): CA 57.752 57.752 58.097 -0.345 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.335 -1.749 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.596 -4.602 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.215 3.779 RESID 123 (S): CA 57.611 57.611 57.902 -0.291 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.736 3.658 RESID 124 (T): CA 61.652 61.652 61.802 -0.150 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.577 -0.075 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.557 -0.225 RESID 126 (K): N 128.394 128.394 127.613 0.781 RESID 126 (K): CA 55.136 55.136 56.488 -1.352 RESID 126 (K): H 8.638 8.638 8.006 0.632 RESID 127 (G): N 111.594 111.594 107.450 4.144 RESID 127 (G): CA 45.534 45.534 46.016 -0.482 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.530 2.061 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.690 0.413 RESID 129 (M): N 117.296 117.296 117.435 -0.139 RESID 129 (M): CA 56.505 56.505 56.611 -0.106 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.984 -0.921 RESID 130 (E): CA 54.534 54.534 55.700 -1.166 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.743 -3.271 RESID 131 (K): CA 56.014 56.014 56.887 -0.873 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.705 -2.464 RESID 132 (I): CA 60.376 60.376 60.906 -0.530 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.431 -1.220 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.586 -3.116 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.750 -0.135 RESID 139 (L): CA 52.424 52.424 53.141 -0.717 RESID 139 (L): H 9.080 9.080 8.898 0.182 RESID 140 (S): N 115.766 115.766 112.708 3.058 RESID 140 (S): CA 54.504 54.504 57.238 -2.734 RESID 140 (S): H 9.278 9.278 8.737 0.541 RESID 141 (K): N 118.714 118.714 124.420 -5.706 RESID 141 (K): CA 54.680 54.680 54.200 0.480 RESID 141 (K): H 7.840 7.840 8.088 -0.248 RESID 142 (K): N 126.494 126.494 126.332 0.162 RESID 142 (K): CA 54.522 54.522 57.451 -2.929 RESID 142 (K): H 8.063 8.063 8.178 -0.115 RESID 143 (M): N 119.894 119.894 123.537 -3.643 RESID 143 (M): CA 54.675 54.675 54.652 0.023 RESID 143 (M): H 8.804 8.804 8.764 0.040 RESID 144 (V): N 122.028 122.028 122.888 -0.860 RESID 144 (V): CA 61.645 61.645 61.220 0.425 RESID 144 (V): H 8.193 8.193 8.579 -0.386 RESID 145 (D): N 131.694 131.694 127.767 3.927 RESID 145 (D): CA 50.326 50.326 51.220 -0.894 RESID 145 (D): H 9.811 9.811 8.610 1.201 RESID 146 (P): HA 4.108 4.108 4.233 -0.125 RESID 146 (P): CA 64.107 64.107 64.516 -0.409 RESID 147 (E): N 115.294 115.294 116.892 -1.598 RESID 147 (E): CA 56.541 56.541 57.315 -0.774 RESID 147 (E): H 8.320 8.320 8.332 -0.012 RESID 148 (K): N 117.929 117.929 119.279 -1.350 RESID 148 (K): CA 53.097 53.097 53.690 -0.592 RESID 148 (K): H 7.660 7.660 7.286 0.374 RESID 149 (P): HA 4.233 4.233 4.282 -0.049 RESID 149 (P): CA 64.886 64.886 64.620 0.266 RESID 150 (Q): N 119.531 119.531 115.807 3.724 RESID 150 (Q): CA 56.883 56.883 57.493 -0.611 RESID 150 (Q): H 9.378 9.378 8.255 1.123 RESID 151 (L): N 117.441 117.441 118.017 -0.576 RESID 151 (L): CA 54.333 54.333 55.538 -1.204 RESID 151 (L): H 7.142 7.142 7.464 -0.322 RESID 152 (G): N 103.991 103.991 105.213 -1.222 RESID 152 (G): CA 44.272 44.272 44.690 -0.418 RESID 152 (G): H 7.441 7.441 7.433 0.008 RESID 153 (M): N 120.094 120.094 120.916 -0.822 RESID 153 (M): CA 55.456 55.456 56.084 -0.628 RESID 153 (M): H 8.224 8.224 8.256 -0.032 RESID 154 (I): N 121.419 121.419 125.482 -4.063 RESID 154 (I): CA 58.867 58.867 59.174 -0.307 RESID 154 (I): H 8.168 8.168 8.762 -0.594 RESID 155 (D): N 118.739 118.739 128.197 -9.458 RESID 155 (D): CA 55.803 55.803 54.530 1.273 RESID 155 (D): H 7.966 7.966 8.593 -0.627 RESID 156 (R): N 123.603 123.603 124.276 -0.673 RESID 156 (R): CA 54.689 54.689 55.017 -0.328 RESID 156 (R): H 7.803 7.803 8.139 -0.336 RESID 157 (W): N 122.394 122.394 125.917 -3.523 RESID 157 (W): CA 56.769 56.769 56.433 0.336 RESID 157 (W): H 8.527 8.527 8.239 0.288 RESID 158 (Y): N 114.400 114.400 114.344 0.056 RESID 158 (Y): CA 56.389 56.389 57.865 -1.476 RESID 158 (Y): H 9.752 9.752 9.088 0.664 RESID 159 (H): N 120.603 120.603 121.422 -0.819 RESID 159 (H): CA 57.330 57.330 55.438 1.892 RESID 159 (H): H 9.511 9.511 8.245 1.266 RESID 160 (P): HA 4.096 4.096 4.199 -0.103 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.739 -5.464 RESID 161 (G): CA 46.543 46.543 47.169 -0.626 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.632 0.575 RESID 162 (C): CA 62.166 62.166 62.297 -0.131 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.014 2.821 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.585 -3.727 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.365 -0.130 RESID 165 (K): N 118.473 118.473 119.724 -1.251 RESID 165 (K): CA 58.727 58.727 59.315 -0.588 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.682 -0.047 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.092 -0.947 RESID 167 (R): CA 60.481 60.481 60.134 0.347 RESID 167 (R): H 7.119 7.119 7.515 -0.396 RESID 168 (E): N 118.509 118.509 119.529 -1.020 RESID 168 (E): CA 59.103 59.103 59.505 -0.402 RESID 168 (E): H 8.424 8.424 8.562 -0.138 RESID 169 (E): N 122.739 122.739 120.115 2.624 RESID 169 (E): CA 58.892 58.892 58.340 0.552 RESID 169 (E): H 8.395 8.395 8.508 -0.113 RESID 170 (L): N 115.955 115.955 116.942 -0.987 RESID 170 (L): CA 54.925 54.925 54.764 0.161 RESID 170 (L): H 7.761 7.761 7.778 -0.017 RESID 171 (G): N 106.618 106.618 106.543 0.075 RESID 171 (G): CA 45.188 45.188 45.719 -0.531 RESID 171 (G): H 7.734 7.734 7.764 -0.030 RESID 172 (F): N 123.738 123.738 121.379 2.359 RESID 172 (F): CA 57.734 57.734 56.178 1.556 RESID 172 (F): H 8.125 8.125 8.227 -0.102 RESID 173 (R): N 126.794 126.794 125.263 1.531 RESID 173 (R): CA 55.154 55.154 56.003 -0.849 RESID 173 (R): H 5.925 5.925 7.587 -1.662 RESID 174 (P): HA 4.175 4.175 4.513 -0.338 RESID 174 (P): CA 65.163 65.163 65.263 -0.100 RESID 175 (E): N 112.619 112.619 116.916 -4.297 RESID 175 (E): CA 56.944 56.944 57.105 -0.161 RESID 175 (E): H 8.966 8.966 8.561 0.405 RESID 176 (Y): N 122.386 122.386 119.478 2.908 RESID 176 (Y): CA 52.993 52.993 58.787 -5.794 RESID 176 (Y): H 7.514 7.514 7.070 0.444 RESID 177 (S): N 112.252 112.252 116.583 -4.331 RESID 177 (S): CA 55.415 55.415 56.058 -0.643 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.354 -2.457 RESID 178 (A): CA 53.959 53.959 55.369 -1.410 RESID 178 (A): H 8.449 8.449 8.547 -0.098 RESID 179 (S): N 106.363 106.363 111.087 -4.724 RESID 179 (S): CA 58.892 58.892 59.774 -0.882 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.118 -0.778 RESID 180 (Q): CA 55.953 55.953 55.611 0.342 RESID 180 (Q): H 7.598 7.598 7.316 0.282 RESID 181 (L): N 119.508 119.508 121.457 -1.949 RESID 181 (L): CA 55.136 55.136 55.244 -0.108 RESID 181 (L): H 7.652 7.652 7.487 0.165 RESID 182 (K): N 128.519 128.519 125.101 3.418 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.714 0.374 RESID 183 (G): N 113.965 113.965 114.965 -1.000 RESID 183 (G): CA 44.902 44.902 45.394 -0.492 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.996 -0.383 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.548 -6.895 RESID 185 (S): CA 60.578 60.578 61.414 -0.836 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.090 -1.291 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.070 -1.818 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.405 0.348 RESID 189 (T): N 118.939 118.939 117.802 1.137 RESID 189 (T): CA 67.109 67.109 67.382 -0.273 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.249 -1.764 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.283 -0.702 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.770 0.826 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.695 -3.895 RESID 193 (E): CA 58.510 58.510 59.375 -0.865 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.846 -0.592 RESID 195 (L): H 8.075 8.075 7.719 0.356 RESID 196 (K): N 118.919 118.919 119.269 -0.350 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.994 -3.696 RESID 197 (K): CA 58.085 58.085 59.015 -0.930 RESID 197 (K): H 7.322 7.322 7.834 -0.512 RESID 198 (Q): N 115.826 115.826 117.173 -1.347 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.696 -0.381 RESID 199 (L): N 117.828 117.828 122.473 -4.645 RESID 199 (L): CA 51.380 51.380 52.110 -0.730 RESID 199 (L): H 8.025 8.025 8.294 -0.269 RESID 200 (P): CA 63.527 63.527 63.599 -0.072 RESID 201 (G): N 108.409 108.409 108.248 0.161 RESID 201 (G): CA 44.297 44.297 45.321 -1.024 RESID 201 (G): H 8.370 8.370 8.407 -0.037 RESID 202 (V): N 120.044 120.044 116.807 3.237 RESID 202 (V): CA 61.298 61.298 62.171 -0.873 RESID 202 (V): H 8.050 8.050 7.952 0.098 RESID 203 (K): N 124.891 124.891 122.692 2.199 RESID 203 (K): CA 55.636 55.636 56.114 -0.478 RESID 203 (K): H 8.350 8.350 8.055 0.295 RESID 204 (S): N 117.895 117.895 114.353 3.542 RESID 204 (S): CA 57.849 57.849 59.006 -1.157 RESID 204 (S): H 8.375 8.375 8.193 0.182 RESID 205 (E): N 123.136 123.136 119.372 3.764 RESID 205 (E): CA 56.237 56.237 56.115 0.122 RESID 205 (E): H 8.516 8.516 8.663 -0.147 RESID 206 (G): N 109.546 109.546 109.011 0.535 RESID 206 (G): CA 44.867 44.867 44.641 0.226 RESID 206 (G): H 8.378 8.378 8.247 0.131 RESID 207 (K): N 120.795 120.795 120.451 0.344 RESID 207 (K): CA 55.675 55.675 56.516 -0.841 RESID 207 (K): H 8.120 8.120 8.130 -0.010 RESID 208 (R): N 122.719 122.719 125.936 -3.217 RESID 208 (R): CA 55.610 55.610 55.816 -0.206 RESID 208 (R): H 8.403 8.403 8.777 -0.374 RESID 209 (K): N 122.771 122.771 118.245 4.526 RESID 209 (K): CA 56.294 56.294 57.938 -1.645 RESID 209 (K): H 8.344 8.344 8.507 -0.163 RESID 210 (G): N 110.488 110.488 106.009 4.479 RESID 210 (G): CA 45.060 45.060 44.580 0.480 RESID 210 (G): H 8.587 8.587 8.214 0.373 RESID 211 (D): N 120.011 120.011 118.516 1.495 RESID 211 (D): CA 53.933 53.933 54.937 -1.004 RESID 211 (D): H 8.192 8.192 8.295 -0.103 RESID 212 (E): N 120.328 120.328 117.936 2.392 RESID 212 (E): CA 56.435 56.435 56.623 -0.188 RESID 212 (E): H 8.386 8.386 8.108 0.278 RESID 213 (V): N 119.504 119.504 122.798 -3.294 RESID 213 (V): CA 61.539 61.539 62.095 -0.556 RESID 213 (V): H 8.070 8.070 7.951 0.119 N HA C CA CB H RESID 4 (S): 0.509 ----- ----- 0.224 ----- 0.761 RESID 5 (S): -1.507 ----- ----- -0.588 ----- 0.065 RESID 6 (D): 0.649 ----- ----- -0.537 ----- -0.226 RESID 7 (K): 0.534 ----- ----- -1.174 ----- 0.333 RESID 8 (L): 1.753 ----- ----- 0.140 ----- 0.146 RESID 9 (Y): -5.337 ----- ----- -2.293 ----- -0.723 RESID 10 (R): 0.268 ----- ----- -0.683 ----- -0.548 RESID 11 (V): -1.880 ----- ----- -1.560 ----- 0.094 RESID 12 (E): -4.971 ----- ----- -0.524 ----- 0.017 RESID 13 (Y): -1.904 ----- ----- -0.631 ----- -0.565 RESID 14 (A): -1.780 ----- ----- 0.866 ----- 0.641 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.953 RESID 16 (S): 3.788 ----- ----- 0.035 ----- 0.310 RESID 17 (G): 2.281 ----- ----- 0.112 ----- 0.424 RESID 18 (R): -4.662 ----- ----- -0.093 ----- 0.897 RESID 19 (A): 0.951 ----- ----- -0.514 ----- 0.704 RESID 20 (S): -1.285 ----- ----- 0.075 ----- 0.288 RESID 21 (C): 0.063 ----- ----- -1.765 ----- -0.676 RESID 22 (K): -1.023 ----- ----- -1.707 ----- 0.406 RESID 23 (K): 2.085 ----- ----- -0.969 ----- 1.086 RESID 24 (C): 0.089 ----- ----- 0.932 ----- 0.023 RESID 25 (S): 2.141 ----- ----- 0.821 ----- -0.178 RESID 26 (E): -1.880 ----- ----- -1.635 ----- 0.695 RESID 27 (S): 0.534 ----- ----- 0.048 ----- 0.059 RESID 28 (I): 3.041 ----- ----- -0.496 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.657 ----- ----- -0.188 ----- 0.422 RESID 31 (D): 0.014 ----- ----- 1.100 ----- 0.215 RESID 32 (S): 1.062 ----- ----- 0.069 ----- 0.135 RESID 33 (L): -2.455 ----- ----- 0.370 ----- 0.095 RESID 34 (R): 0.117 ----- ----- -0.593 ----- 0.480 RESID 35 (M): -0.749 ----- ----- -1.400 ----- -0.145 RESID 36 (A): 1.385 ----- ----- -0.805 ----- 0.599 RESID 37 (I): -6.527 ----- ----- 0.147 ----- -0.272 RESID 38 (M): -4.488 ----- ----- -4.659 ----- -0.248 RESID 39 (V): 1.233 ----- ----- -1.946 ----- 0.980 RESID 40 (Q): -2.282 ----- ----- -0.912 ----- -0.210 RESID 42 (P): ----- ----- ----- -1.223 ----- ----- RESID 43 (M): -1.858 ----- ----- -0.440 ----- 0.132 RESID 44 (F): 1.380 ----- ----- -0.955 ----- 0.006 RESID 45 (D): -4.003 ----- ----- -2.018 ----- -0.223 RESID 46 (G): -0.474 ----- ----- -0.489 ----- -0.513 RESID 47 (K): -4.481 ----- ----- -0.927 ----- -0.224 RESID 48 (V): -8.464 ----- ----- -1.305 ----- 0.256 RESID 49 (P): ----- ----- ----- 0.133 ----- ----- RESID 50 (H): 1.209 ----- ----- -1.225 ----- 1.043 RESID 51 (W): -2.972 ----- ----- 0.315 ----- 0.575 RESID 52 (Y): -1.494 ----- ----- -1.326 ----- 0.102 RESID 53 (H): -1.939 ----- ----- 1.441 ----- 0.421 RESID 54 (F): -1.284 ----- ----- 0.977 ----- 0.205 RESID 55 (S): -5.984 ----- ----- -0.461 ----- 0.520 RESID 56 (C): -1.838 ----- ----- 0.532 ----- -1.284 RESID 57 (F): -3.882 ----- ----- -0.689 ----- -0.115 RESID 58 (W): 0.659 ----- ----- -1.523 ----- -0.996 RESID 59 (K): -0.986 ----- ----- -1.185 ----- -0.011 RESID 60 (V): -2.891 ----- ----- -0.261 ----- -0.227 RESID 61 (G): -0.684 ----- ----- 0.719 ----- 0.111 RESID 62 (H): -1.823 ----- ----- -0.460 ----- 0.324 RESID 63 (S): -1.354 ----- ----- -0.798 ----- -0.123 RESID 64 (I): 2.676 ----- ----- -0.514 ----- 0.047 RESID 65 (R): -0.314 ----- ----- 0.037 ----- 0.644 RESID 66 (H): -3.698 ----- ----- -0.853 ----- 0.941 RESID 67 (P): ----- ----- ----- -0.092 ----- ----- RESID 68 (D): -5.603 ----- ----- -1.409 ----- 0.178 RESID 69 (V): 1.205 ----- ----- -1.028 ----- -0.047 RESID 70 (E): -2.645 ----- ----- -0.063 ----- 0.014 RESID 71 (V): -1.884 ----- ----- -0.805 ----- -0.101 RESID 72 (D): 2.775 ----- ----- 0.497 ----- 0.062 RESID 73 (G): -0.565 ----- ----- -1.218 ----- -0.084 RESID 74 (F): -0.621 ----- ----- 0.481 ----- -0.058 RESID 75 (S): -3.524 ----- ----- -0.482 ----- -0.157 RESID 76 (E): -1.136 ----- ----- -0.309 ----- -0.129 RESID 77 (L): -1.694 ----- ----- -0.931 ----- -0.230 RESID 78 (R): -0.740 ----- ----- 0.360 ----- 0.186 RESID 79 (W): -0.163 ----- ----- 0.765 ----- 0.047 RESID 80 (D): -0.346 ----- ----- -0.704 ----- 0.293 RESID 81 (D): -0.968 ----- ----- -0.325 ----- -0.489 RESID 82 (Q): 2.143 ----- ----- 0.446 ----- 0.368 RESID 83 (Q): -3.901 ----- ----- -0.551 ----- -0.090 RESID 84 (K): -1.370 ----- ----- -0.718 ----- -0.547 RESID 85 (V): 2.059 ----- ----- -0.602 ----- 0.286 RESID 86 (K): -2.251 ----- ----- 0.070 ----- 0.248 RESID 87 (K): -1.572 ----- ----- -1.173 ----- 0.339 RESID 88 (T): -0.658 ----- ----- -0.062 ----- -0.356 RESID 89 (A): 0.235 ----- ----- -0.626 ----- 0.004 RESID 90 (E): -1.525 ----- ----- -0.809 ----- 0.279 RESID 91 (A): 0.724 ----- ----- -0.580 ----- -0.253 RESID 92 (G): -0.553 ----- ----- -0.469 ----- 0.587 RESID 93 (G): -3.844 ----- ----- 0.235 ----- -0.034 RESID 94 (V): -2.356 ----- ----- -0.686 ----- -0.677 RESID 95 (T): 1.372 ----- ----- -0.118 ----- 0.035 RESID 96 (G): 3.314 ----- ----- 0.241 ----- -0.124 RESID 97 (K): -1.953 ----- ----- 0.108 ----- 0.179 RESID 98 (G): -0.738 ----- ----- -0.267 ----- 0.235 RESID 99 (Q): 1.419 ----- ----- -0.757 ----- -0.211 RESID 100 (D): 0.649 ----- ----- 0.705 ----- -0.024 RESID 101 (G): -2.228 ----- ----- -0.062 ----- -0.265 RESID 102 (I): -3.806 ----- ----- -0.609 ----- -0.365 RESID 103 (G): 2.695 ----- ----- 0.367 ----- 0.594 RESID 104 (S): -2.179 ----- ----- -1.108 ----- -0.238 RESID 105 (K): -5.943 ----- ----- -0.653 ----- -0.377 RESID 106 (A): 0.291 ----- ----- 0.262 ----- 0.103 RESID 107 (E): 2.714 ----- ----- -1.119 ----- -0.389 RESID 108 (K): 5.163 ----- ----- 0.169 ----- 0.508 RESID 109 (T): 4.220 ----- ----- -0.144 ----- 0.586 RESID 110 (L): -0.008 ----- ----- -1.466 ----- 0.689 RESID 111 (G): -1.735 ----- ----- 0.104 ----- -0.135 RESID 112 (D): -3.714 ----- ----- -0.744 ----- 0.305 RESID 113 (F): -1.965 ----- ----- -0.002 ----- -0.407 RESID 114 (A): -0.797 ----- ----- 0.135 ----- -0.398 RESID 115 (A): -4.047 ----- ----- -0.555 ----- 0.076 RESID 116 (E): -6.243 ----- ----- -0.595 ----- 0.348 RESID 117 (Y): -2.842 ----- ----- -0.345 ----- -0.507 RESID 118 (A): -1.749 ----- ----- 0.585 ----- 0.590 RESID 119 (K): -2.288 ----- ----- -0.505 ----- -1.989 RESID 120 (S): 3.883 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.602 ----- ----- 0.154 ----- 1.115 RESID 123 (S): 3.779 ----- ----- -0.291 ----- 1.759 RESID 124 (T): 3.658 ----- ----- -0.150 ----- 0.793 RESID 125 (C): -0.075 ----- ----- -1.397 ----- -0.225 RESID 126 (K): 0.781 ----- ----- -1.352 ----- 0.632 RESID 127 (G): 4.144 ----- ----- -0.482 ----- 1.496 RESID 128 (C): 2.061 ----- ----- 0.770 ----- 0.413 RESID 129 (M): -0.139 ----- ----- -0.106 ----- -0.073 RESID 130 (E): -0.921 ----- ----- -1.166 ----- 0.827 RESID 131 (K): -3.271 ----- ----- -0.873 ----- 0.012 RESID 132 (I): -2.464 ----- ----- -0.530 ----- 0.150 RESID 133 (E): 1.742 ----- ----- 1.084 ----- 0.158 RESID 134 (K): -1.220 ----- ----- -0.130 ----- -0.324 RESID 135 (G): -1.339 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.686 ----- ----- -1.714 ----- -0.193 RESID 137 (V): -0.452 ----- ----- 0.487 ----- 0.124 RESID 138 (R): -3.116 ----- ----- -0.986 ----- 0.374 RESID 139 (L): -0.135 ----- ----- -0.717 ----- 0.182 RESID 140 (S): 3.058 ----- ----- -2.734 ----- 0.541 RESID 141 (K): -5.706 ----- ----- 0.480 ----- -0.248 RESID 142 (K): 0.162 ----- ----- -2.929 ----- -0.115 RESID 143 (M): -3.643 ----- ----- 0.023 ----- 0.040 RESID 144 (V): -0.860 ----- ----- 0.425 ----- -0.386 RESID 145 (D): 3.927 ----- ----- -0.894 ----- 1.201 RESID 146 (P): ----- -0.125 ----- -0.409 ----- ----- RESID 147 (E): -1.598 ----- ----- -0.774 ----- -0.012 RESID 148 (K): -1.350 ----- ----- -0.592 ----- 0.374 RESID 149 (P): ----- -0.049 ----- 0.266 ----- ----- RESID 150 (Q): 3.724 ----- ----- -0.611 ----- 1.123 RESID 151 (L): -0.576 ----- ----- -1.204 ----- -0.322 RESID 152 (G): -1.222 ----- ----- -0.418 ----- 0.008 RESID 153 (M): -0.822 ----- ----- -0.628 ----- -0.032 RESID 154 (I): -4.063 ----- ----- -0.307 ----- -0.594 RESID 155 (D): -9.458 ----- ----- 1.273 ----- -0.627 RESID 156 (R): -0.673 ----- ----- -0.328 ----- -0.336 RESID 157 (W): -3.523 ----- ----- 0.336 ----- 0.288 RESID 158 (Y): 0.056 ----- ----- -1.476 ----- 0.664 RESID 159 (H): -0.819 ----- ----- 1.892 ----- 1.266 RESID 160 (P): ----- -0.103 ----- 1.408 ----- ----- RESID 161 (G): -5.464 ----- ----- -0.626 ----- 0.592 RESID 162 (C): 0.575 ----- ----- -0.131 ----- -1.033 RESID 163 (F): 2.821 ----- ----- -0.933 ----- 0.021 RESID 164 (V): -3.727 ----- ----- 0.068 ----- -0.130 RESID 165 (K): -1.251 ----- ----- -0.588 ----- -0.453 RESID 166 (N): -0.067 ----- ----- -0.047 ----- -0.248 RESID 167 (R): -0.947 ----- ----- 0.347 ----- -0.396 RESID 168 (E): -1.020 ----- ----- -0.402 ----- -0.138 RESID 169 (E): 2.624 ----- ----- 0.552 ----- -0.113 RESID 170 (L): -0.987 ----- ----- 0.161 ----- -0.017 RESID 171 (G): 0.075 ----- ----- -0.531 ----- -0.030 RESID 172 (F): 2.359 ----- ----- 1.556 ----- -0.102 RESID 173 (R): 1.531 ----- ----- -0.849 ----- -1.662 RESID 174 (P): ----- -0.338 ----- -0.100 ----- ----- RESID 175 (E): -4.297 ----- ----- -0.161 ----- 0.405 RESID 176 (Y): 2.908 ----- ----- -5.794 ----- 0.444 RESID 177 (S): -4.331 ----- ----- -0.643 ----- -1.497 RESID 178 (A): -2.457 ----- ----- -1.410 ----- -0.098 RESID 179 (S): -4.724 ----- ----- -0.882 ----- -0.769 RESID 180 (Q): -0.778 ----- ----- 0.342 ----- 0.282 RESID 181 (L): -1.949 ----- ----- -0.108 ----- 0.165 RESID 182 (K): 3.418 ----- ----- 0.592 ----- 0.374 RESID 183 (G): -1.000 ----- ----- -0.492 ----- 0.221 RESID 184 (F): -0.475 ----- ----- -0.383 ----- -0.020 RESID 185 (S): -6.895 ----- ----- -0.836 ----- -0.446 RESID 186 (L): -1.146 ----- ----- 0.257 ----- 0.013 RESID 187 (L): -1.291 ----- ----- 0.369 ----- -0.151 RESID 188 (A): -1.818 ----- ----- -0.397 ----- 0.348 RESID 189 (T): 1.137 ----- ----- -0.273 ----- 0.314 RESID 190 (E): -1.764 ----- ----- -0.348 ----- 0.852 RESID 191 (D): -0.702 ----- ----- -0.297 ----- -0.636 RESID 192 (K): 0.826 ----- ----- 0.377 ----- 0.344 RESID 193 (E): -3.895 ----- ----- -0.865 ----- 0.073 RESID 194 (A): -0.705 ----- ----- -0.317 ----- -0.074 RESID 195 (L): -0.842 ----- ----- -0.592 ----- 0.356 RESID 196 (K): -0.350 ----- ----- -0.157 ----- 0.259 RESID 197 (K): -3.696 ----- ----- -0.930 ----- -0.512 RESID 198 (Q): -1.347 ----- ----- 0.027 ----- -0.381 RESID 199 (L): -4.645 ----- ----- -0.730 ----- -0.269 RESID 200 (P): ----- ----- ----- -0.072 ----- ----- RESID 201 (G): 0.161 ----- ----- -1.024 ----- -0.037 RESID 202 (V): 3.237 ----- ----- -0.873 ----- 0.098 RESID 203 (K): 2.199 ----- ----- -0.478 ----- 0.295 RESID 204 (S): 3.542 ----- ----- -1.157 ----- 0.182 RESID 205 (E): 3.764 ----- ----- 0.122 ----- -0.147 RESID 206 (G): 0.535 ----- ----- 0.226 ----- 0.131 RESID 207 (K): 0.344 ----- ----- -0.841 ----- -0.010 RESID 208 (R): -3.217 ----- ----- -0.206 ----- -0.374 RESID 209 (K): 4.526 ----- ----- -1.645 ----- -0.163 RESID 210 (G): 4.479 ----- ----- 0.480 ----- 0.373 RESID 211 (D): 1.495 ----- ----- -1.004 ----- -0.103 RESID 212 (E): 2.392 ----- ----- -0.188 ----- 0.278 RESID 213 (V): -3.294 ----- ----- -0.556 ----- 0.119 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 199 Average Difference: 0.814 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 4 Average Difference: 0.153 +/- 0.127 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 209 Average Difference: 0.421 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 199 Average Difference: -0.052 +/- 0.525 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.266 -0.217 RESID 4 (S): N 117.200 117.200 115.960 1.240 RESID 4 (S): CA 58.033 58.033 57.547 0.486 RESID 4 (S): H 8.517 8.517 8.422 0.095 RESID 5 (S): N 117.200 117.200 117.856 -0.656 RESID 5 (S): CA 57.862 57.862 57.674 0.188 RESID 5 (S): H 8.360 8.360 8.698 -0.338 RESID 6 (D): N 122.367 122.367 121.857 0.510 RESID 6 (D): CA 53.834 53.834 54.726 -0.892 RESID 6 (D): H 8.319 8.319 8.616 -0.297 RESID 7 (K): N 120.499 120.499 119.790 0.709 RESID 7 (K): CA 55.812 55.812 56.964 -1.151 RESID 7 (K): H 8.147 8.147 7.702 0.445 RESID 8 (L): N 123.053 123.053 120.390 2.663 RESID 8 (L): CA 55.461 55.461 55.615 -0.154 RESID 8 (L): H 8.763 8.763 8.566 0.197 RESID 9 (Y): N 110.539 110.539 115.885 -5.346 RESID 9 (Y): CA 53.925 53.925 56.195 -2.270 RESID 9 (Y): H 6.704 6.704 7.423 -0.719 RESID 10 (R): N 120.781 120.781 120.485 0.296 RESID 10 (R): CA 54.084 54.084 54.737 -0.653 RESID 10 (R): H 8.290 8.290 8.826 -0.536 RESID 11 (V): N 122.794 122.794 124.661 -1.867 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.779 0.099 RESID 12 (E): N 119.267 119.267 124.230 -4.963 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.374 0.021 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.440 -0.628 RESID 13 (Y): H 7.798 7.798 8.363 -0.565 RESID 14 (A): N 125.582 125.582 127.349 -1.767 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.672 -0.485 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.016 3.778 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.696 2.282 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.283 -0.103 RESID 18 (R): H 8.473 8.473 7.580 0.893 RESID 19 (A): N 123.894 123.894 122.927 0.967 RESID 19 (A): CA 51.704 51.704 52.210 -0.506 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.967 -1.275 RESID 20 (S): CA 56.681 56.681 56.606 0.075 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.221 0.052 RESID 21 (C): CA 57.694 57.694 59.455 -1.761 RESID 21 (C): H 8.043 8.043 8.717 -0.674 RESID 22 (K): N 128.187 128.187 129.207 -1.020 RESID 22 (K): CA 55.880 55.880 57.595 -1.715 RESID 22 (K): H 8.556 8.556 8.154 0.402 RESID 23 (K): N 121.212 121.212 119.133 2.079 RESID 23 (K): CA 57.076 57.076 58.054 -0.978 RESID 23 (K): H 8.954 8.954 7.871 1.083 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.859 0.929 RESID 24 (C): H 8.159 8.159 8.138 0.021 RESID 25 (S): N 116.069 116.069 113.922 2.147 RESID 25 (S): CA 61.034 61.034 60.212 0.822 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.476 -1.876 RESID 26 (E): CA 55.136 55.136 56.770 -1.634 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.781 0.539 RESID 27 (S): CA 58.834 58.834 58.788 0.047 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.553 3.042 RESID 28 (I): CA 58.173 58.173 58.669 -0.496 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.415 1.648 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.292 0.420 RESID 31 (D): N 120.020 120.020 120.019 0.001 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.689 1.057 RESID 32 (S): CA 58.427 58.427 58.361 0.066 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.534 -2.437 RESID 33 (L): CA 55.794 55.794 55.418 0.376 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.348 -0.741 RESID 35 (M): CA 53.003 53.003 54.401 -1.398 RESID 35 (M): H 8.521 8.521 8.659 -0.138 RESID 36 (A): N 123.494 123.494 122.112 1.382 RESID 36 (A): CA 49.299 49.299 50.024 -0.725 RESID 36 (A): H 9.440 9.440 8.813 0.627 RESID 37 (I): N 116.136 116.136 122.194 -6.058 RESID 37 (I): CA 59.805 59.805 59.876 -0.071 RESID 37 (I): H 7.849 7.849 8.017 -0.168 RESID 38 (M): N 125.094 125.094 129.206 -4.112 RESID 38 (M): CA 52.292 52.292 57.239 -4.947 RESID 38 (M): H 8.242 8.242 8.495 -0.253 RESID 39 (V): N 121.400 121.400 120.084 1.316 RESID 39 (V): CA 59.383 59.383 61.133 -1.750 RESID 39 (V): H 8.523 8.523 7.954 0.569 RESID 40 (Q): N 123.935 123.935 126.997 -3.062 RESID 40 (Q): CA 55.578 55.578 55.836 -0.258 RESID 40 (Q): H 8.402 8.402 8.834 -0.432 RESID 42 (P): CA 62.881 62.881 64.864 -1.983 RESID 43 (M): N 116.094 116.094 115.990 0.104 RESID 43 (M): CA 55.596 55.596 55.496 0.100 RESID 43 (M): H 8.014 8.014 7.799 0.215 RESID 44 (F): N 115.285 115.285 113.572 1.713 RESID 44 (F): CA 54.826 54.826 55.771 -0.945 RESID 44 (F): H 7.038 7.038 6.962 0.076 RESID 45 (D): N 118.794 118.794 122.067 -3.273 RESID 45 (D): CA 53.162 53.162 55.318 -2.156 RESID 45 (D): H 8.373 8.373 8.543 -0.170 RESID 46 (G): N 110.990 110.990 110.742 0.248 RESID 46 (G): CA 44.234 44.234 44.713 -0.479 RESID 46 (G): H 7.382 7.382 7.950 -0.568 RESID 47 (K): N 116.894 116.894 121.392 -4.498 RESID 47 (K): CA 54.030 54.030 55.541 -1.511 RESID 47 (K): H 8.049 8.049 8.491 -0.442 RESID 48 (V): N 116.436 116.436 124.735 -8.299 RESID 48 (V): CA 56.703 56.703 58.610 -1.907 RESID 48 (V): H 8.920 8.920 8.924 -0.004 RESID 49 (P): CA 61.596 61.596 61.370 0.226 RESID 50 (H): N 124.294 124.294 123.071 1.223 RESID 50 (H): CA 53.907 53.907 55.089 -1.182 RESID 50 (H): H 8.678 8.678 7.619 1.059 RESID 51 (W): N 121.479 121.479 124.457 -2.978 RESID 51 (W): CA 57.129 57.129 56.821 0.308 RESID 51 (W): H 8.756 8.756 8.181 0.575 RESID 52 (Y): N 114.163 114.163 115.673 -1.510 RESID 52 (Y): CA 56.066 56.066 57.396 -1.330 RESID 52 (Y): H 9.313 9.313 9.208 0.105 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.155 1.449 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.318 -1.280 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.966 -5.988 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.571 -1.832 RESID 56 (C): CA 62.790 62.790 62.256 0.534 RESID 56 (C): H 7.016 7.016 8.301 -1.285 RESID 57 (F): N 117.761 117.761 121.638 -3.877 RESID 57 (F): CA 60.929 60.929 61.480 -0.551 RESID 57 (F): H 8.017 8.017 8.150 -0.133 RESID 58 (W): N 114.702 114.702 113.948 0.754 RESID 58 (W): CA 56.453 56.453 58.041 -1.588 RESID 58 (W): H 6.496 6.496 7.469 -0.973 RESID 59 (K): N 117.393 117.393 117.469 -0.076 RESID 59 (K): CA 56.514 56.514 57.747 -1.233 RESID 59 (K): H 7.539 7.539 7.587 -0.048 RESID 60 (V): N 114.682 114.682 117.700 -3.018 RESID 60 (V): CA 62.105 62.105 62.880 -0.775 RESID 60 (V): H 7.072 7.072 7.345 -0.273 RESID 61 (G): N 105.827 105.827 106.067 -0.240 RESID 61 (G): CA 45.394 45.394 44.563 0.831 RESID 61 (G): H 7.428 7.428 7.387 0.041 RESID 62 (H): N 119.294 119.294 119.286 0.008 RESID 62 (H): CA 55.540 55.540 56.185 -0.645 RESID 62 (H): H 7.560 7.560 7.350 0.210 RESID 63 (S): N 116.800 116.800 116.949 -0.149 RESID 63 (S): CA 57.052 57.052 57.623 -0.571 RESID 63 (S): H 8.374 8.374 7.963 0.411 RESID 64 (I): N 125.724 125.724 123.466 2.258 RESID 64 (I): CA 60.192 60.192 61.022 -0.830 RESID 64 (I): H 8.765 8.765 8.801 -0.036 RESID 65 (R): N 126.352 126.352 126.025 0.327 RESID 65 (R): CA 56.787 56.787 56.129 0.658 RESID 65 (R): H 8.989 8.989 8.822 0.167 RESID 66 (H): N 115.852 115.852 117.458 -1.606 RESID 66 (H): CA 51.801 51.801 52.657 -0.857 RESID 66 (H): H 8.828 8.828 7.864 0.964 RESID 67 (P): CA 65.218 65.218 65.313 -0.095 RESID 68 (D): N 110.757 110.757 116.746 -5.989 RESID 68 (D): CA 54.924 54.924 56.524 -1.600 RESID 68 (D): H 8.534 8.534 8.363 0.171 RESID 69 (V): N 114.622 114.622 113.522 1.100 RESID 69 (V): CA 62.228 62.228 63.804 -1.576 RESID 69 (V): H 7.165 7.165 7.180 -0.015 RESID 70 (E): N 115.759 115.759 118.393 -2.634 RESID 70 (E): CA 57.436 57.436 57.503 -0.067 RESID 70 (E): H 7.841 7.841 7.821 0.020 RESID 71 (V): N 117.015 117.015 118.885 -1.870 RESID 71 (V): CA 60.245 60.245 61.045 -0.801 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.655 2.777 RESID 72 (D): CA 55.707 55.707 55.210 0.497 RESID 72 (D): H 9.015 9.015 8.947 0.068 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.754 -0.079 RESID 74 (F): N 122.533 122.533 123.156 -0.623 RESID 74 (F): CA 62.193 62.193 61.712 0.480 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.670 -3.516 RESID 75 (S): CA 60.174 60.174 60.654 -0.480 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.933 -1.698 RESID 77 (L): CA 53.829 53.829 54.762 -0.933 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.748 -0.742 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.437 0.181 RESID 79 (W): N 124.564 124.564 124.723 -0.159 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.819 -0.334 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.716 0.292 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.138 2.138 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.646 -3.903 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.995 2.058 RESID 85 (V): CA 67.173 67.173 67.773 -0.601 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.244 0.068 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.016 -1.494 RESID 87 (K): CA 58.507 58.507 59.649 -1.142 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.850 0.167 RESID 88 (T): CA 66.081 66.081 65.826 0.255 RESID 88 (T): H 7.837 7.837 8.096 -0.259 RESID 89 (A): N 123.210 123.210 121.564 1.646 RESID 89 (A): CA 54.197 54.197 54.613 -0.416 RESID 89 (A): H 7.830 7.830 7.664 0.166 RESID 90 (E): N 116.765 116.765 120.191 -3.426 RESID 90 (E): CA 57.866 57.866 58.144 -0.278 RESID 90 (E): H 7.712 7.712 7.485 0.227 RESID 91 (A): N 120.568 120.568 120.166 0.402 RESID 91 (A): CA 52.512 52.512 52.802 -0.290 RESID 91 (A): H 7.473 7.473 7.883 -0.410 RESID 92 (G): N 106.372 106.372 105.117 1.255 RESID 92 (G): CA 45.200 45.200 45.407 -0.207 RESID 92 (G): H 7.896 7.896 8.566 -0.670 RESID 93 (G): N 106.355 106.355 109.534 -3.179 RESID 93 (G): CA 44.404 44.404 44.545 -0.141 RESID 93 (G): H 7.772 7.772 7.688 0.084 RESID 94 (V): N 118.147 118.147 121.699 -3.552 RESID 94 (V): CA 61.921 61.921 62.746 -0.825 RESID 94 (V): H 7.838 7.838 8.100 -0.262 RESID 95 (T): N 116.905 116.905 122.418 -5.513 RESID 95 (T): CA 61.544 61.544 61.964 -0.420 RESID 95 (T): H 8.147 8.147 8.368 -0.221 RESID 96 (G): N 110.815 110.815 111.477 -0.662 RESID 96 (G): CA 44.858 44.858 45.228 -0.370 RESID 96 (G): H 8.318 8.318 8.248 0.070 RESID 97 (K): N 120.781 120.781 121.271 -0.490 RESID 97 (K): CA 55.966 55.966 55.373 0.593 RESID 97 (K): H 8.245 8.245 8.071 0.174 RESID 98 (G): N 109.911 109.911 108.536 1.375 RESID 98 (G): CA 45.016 45.016 45.724 -0.709 RESID 98 (G): H 8.485 8.485 7.849 0.636 RESID 99 (Q): N 119.745 119.745 119.920 -0.175 RESID 99 (Q): CA 55.478 55.478 55.747 -0.269 RESID 99 (Q): H 8.291 8.291 8.003 0.288 RESID 100 (D): N 120.767 120.767 118.192 2.575 RESID 100 (D): CA 54.258 54.258 54.099 0.159 RESID 100 (D): H 8.372 8.372 9.011 -0.639 RESID 101 (G): N 108.642 108.642 108.234 0.408 RESID 101 (G): CA 45.087 45.087 44.604 0.483 RESID 101 (G): H 8.273 8.273 8.192 0.081 RESID 102 (I): N 119.653 119.653 123.065 -3.412 RESID 102 (I): CA 61.114 61.114 61.605 -0.491 RESID 102 (I): H 7.990 7.990 8.260 -0.270 RESID 103 (G): N 112.288 112.288 111.031 1.257 RESID 103 (G): CA 44.990 44.990 44.987 0.003 RESID 103 (G): H 8.517 8.517 8.216 0.301 RESID 104 (S): N 115.552 115.552 116.401 -0.849 RESID 104 (S): CA 58.120 58.120 58.350 -0.230 RESID 104 (S): H 8.163 8.163 8.396 -0.233 RESID 105 (K): N 122.601 122.601 127.688 -5.087 RESID 105 (K): CA 56.058 56.058 55.883 0.175 RESID 105 (K): H 8.337 8.337 8.321 0.016 RESID 106 (A): N 124.219 124.219 126.229 -2.010 RESID 106 (A): CA 52.213 52.213 52.499 -0.286 RESID 106 (A): H 8.153 8.153 7.992 0.161 RESID 107 (E): N 119.472 119.472 121.559 -2.087 RESID 107 (E): CA 55.794 55.794 56.468 -0.674 RESID 107 (E): H 8.239 8.239 8.661 -0.422 RESID 108 (K): N 123.677 123.677 120.806 2.871 RESID 108 (K): CA 56.383 56.383 56.081 0.302 RESID 108 (K): H 8.605 8.605 7.946 0.659 RESID 109 (T): N 115.958 115.958 117.905 -1.947 RESID 109 (T): CA 62.041 62.041 61.426 0.615 RESID 109 (T): H 8.021 8.021 8.354 -0.333 RESID 110 (L): N 127.056 127.056 126.727 0.329 RESID 110 (L): CA 54.258 54.258 54.914 -0.656 RESID 110 (L): H 8.920 8.920 8.322 0.598 RESID 111 (G): N 106.863 106.863 108.453 -1.590 RESID 111 (G): CA 45.622 45.622 45.203 0.419 RESID 111 (G): H 8.418 8.418 8.526 -0.108 RESID 112 (D): N 115.365 115.365 118.859 -3.494 RESID 112 (D): CA 53.565 53.565 54.162 -0.597 RESID 112 (D): H 8.680 8.680 8.211 0.469 RESID 113 (F): N 115.749 115.749 118.517 -2.768 RESID 113 (F): CA 56.112 56.112 56.202 -0.090 RESID 113 (F): H 7.232 7.232 7.561 -0.329 RESID 114 (A): N 123.603 123.603 124.740 -1.137 RESID 114 (A): CA 50.537 50.537 50.388 0.149 RESID 114 (A): H 8.392 8.392 8.833 -0.441 RESID 115 (A): N 118.473 118.473 122.527 -4.054 RESID 115 (A): CA 50.203 50.203 50.762 -0.559 RESID 115 (A): H 8.616 8.616 8.544 0.072 RESID 116 (E): N 114.847 114.847 121.101 -6.254 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.351 0.344 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.431 -0.510 RESID 118 (A): N 124.586 124.586 126.329 -1.743 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.702 0.588 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.629 -0.509 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.599 -4.605 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.221 3.773 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.729 3.665 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.593 -1.396 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.623 0.771 RESID 126 (K): CA 55.136 55.136 56.497 -1.361 RESID 126 (K): H 8.638 8.638 8.019 0.619 RESID 127 (G): N 111.594 111.594 107.469 4.125 RESID 127 (G): CA 45.534 45.534 46.022 -0.488 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.395 0.768 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.617 -0.112 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.734 -3.262 RESID 131 (K): CA 56.014 56.014 56.886 -0.872 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.680 -2.439 RESID 132 (I): CA 60.376 60.376 60.897 -0.521 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.195 1.735 RESID 133 (E): CA 56.198 56.198 55.124 1.074 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.441 -1.230 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.600 -0.327 RESID 135 (G): N 113.703 113.703 115.041 -1.338 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.881 -2.682 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.080 -0.444 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.583 -3.113 RESID 138 (R): CA 53.214 53.214 54.207 -0.993 RESID 138 (R): H 8.923 8.923 8.552 0.371 RESID 139 (L): N 121.615 121.615 121.763 -0.148 RESID 139 (L): CA 52.424 52.424 53.153 -0.729 RESID 139 (L): H 9.080 9.080 8.906 0.174 RESID 140 (S): N 115.766 115.766 112.675 3.091 RESID 140 (S): CA 54.504 54.504 57.233 -2.729 RESID 140 (S): H 9.278 9.278 8.750 0.528 RESID 141 (K): N 118.714 118.714 124.421 -5.707 RESID 141 (K): CA 54.680 54.680 54.174 0.506 RESID 141 (K): H 7.840 7.840 8.171 -0.331 RESID 142 (K): N 126.494 126.494 125.962 0.532 RESID 142 (K): CA 54.522 54.522 57.560 -3.038 RESID 142 (K): H 8.063 8.063 8.315 -0.252 RESID 143 (M): N 119.894 119.894 123.805 -3.911 RESID 143 (M): CA 54.675 54.675 54.389 0.286 RESID 143 (M): H 8.804 8.804 8.752 0.052 RESID 144 (V): N 122.028 122.028 121.031 0.997 RESID 144 (V): CA 61.645 61.645 60.870 0.775 RESID 144 (V): H 8.193 8.193 8.487 -0.294 RESID 145 (D): N 131.694 131.694 128.225 3.469 RESID 145 (D): CA 50.326 50.326 51.526 -1.200 RESID 145 (D): H 9.811 9.811 8.669 1.142 RESID 146 (P): HA 4.108 4.108 4.286 -0.178 RESID 146 (P): CA 64.107 64.107 64.352 -0.245 RESID 147 (E): N 115.294 115.294 117.469 -2.175 RESID 147 (E): CA 56.541 56.541 57.137 -0.596 RESID 147 (E): H 8.320 8.320 8.736 -0.416 RESID 148 (K): N 117.929 117.929 118.429 -0.500 RESID 148 (K): CA 53.097 53.097 53.666 -0.569 RESID 148 (K): H 7.660 7.660 7.304 0.356 RESID 149 (P): HA 4.233 4.233 4.260 -0.027 RESID 149 (P): CA 64.886 64.886 64.553 0.333 RESID 150 (Q): N 119.531 119.531 114.846 4.685 RESID 150 (Q): CA 56.883 56.883 57.610 -0.727 RESID 150 (Q): H 9.378 9.378 8.349 1.029 RESID 151 (L): N 117.441 117.441 118.998 -1.557 RESID 151 (L): CA 54.333 54.333 55.293 -0.960 RESID 151 (L): H 7.142 7.142 7.514 -0.372 RESID 152 (G): N 103.991 103.991 106.541 -2.550 RESID 152 (G): CA 44.272 44.272 44.802 -0.530 RESID 152 (G): H 7.441 7.441 7.435 0.006 RESID 153 (M): N 120.094 120.094 120.740 -0.646 RESID 153 (M): CA 55.456 55.456 56.379 -0.923 RESID 153 (M): H 8.224 8.224 8.443 -0.219 RESID 154 (I): N 121.419 121.419 125.548 -4.129 RESID 154 (I): CA 58.867 58.867 59.096 -0.229 RESID 154 (I): H 8.168 8.168 8.961 -0.793 RESID 155 (D): N 118.739 118.739 128.615 -9.876 RESID 155 (D): CA 55.803 55.803 54.589 1.214 RESID 155 (D): H 7.966 7.966 8.619 -0.653 RESID 156 (R): N 123.603 123.603 124.303 -0.700 RESID 156 (R): CA 54.689 54.689 55.036 -0.347 RESID 156 (R): H 7.803 7.803 8.157 -0.354 RESID 157 (W): N 122.394 122.394 125.937 -3.543 RESID 157 (W): CA 56.769 56.769 56.444 0.325 RESID 157 (W): H 8.527 8.527 8.253 0.274 RESID 158 (Y): N 114.400 114.400 114.368 0.032 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.428 -0.825 RESID 159 (H): CA 57.330 57.330 55.421 1.909 RESID 159 (H): H 9.511 9.511 8.250 1.261 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.704 1.414 RESID 161 (G): N 102.275 102.275 107.730 -5.455 RESID 161 (G): CA 46.543 46.543 47.157 -0.614 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.621 0.586 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.022 2.813 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.587 -3.729 RESID 164 (V): CA 66.673 66.673 66.598 0.075 RESID 164 (V): H 8.235 8.235 8.359 -0.124 RESID 165 (K): N 118.473 118.473 119.712 -1.239 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.960 -0.449 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.684 -0.049 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.077 -0.932 RESID 167 (R): CA 60.481 60.481 60.108 0.374 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.517 -1.008 RESID 168 (E): CA 59.103 59.103 59.498 -0.396 RESID 168 (E): H 8.424 8.424 8.551 -0.127 RESID 169 (E): N 122.739 122.739 120.213 2.526 RESID 169 (E): CA 58.892 58.892 58.455 0.437 RESID 169 (E): H 8.395 8.395 8.442 -0.047 RESID 170 (L): N 115.955 115.955 116.737 -0.782 RESID 170 (L): CA 54.925 54.925 54.977 -0.052 RESID 170 (L): H 7.761 7.761 7.777 -0.016 RESID 171 (G): N 106.618 106.618 106.680 -0.062 RESID 171 (G): CA 45.188 45.188 45.580 -0.392 RESID 171 (G): H 7.734 7.734 7.673 0.061 RESID 172 (F): N 123.738 123.738 121.297 2.441 RESID 172 (F): CA 57.734 57.734 56.045 1.689 RESID 172 (F): H 8.125 8.125 8.169 -0.044 RESID 173 (R): N 126.794 126.794 125.258 1.536 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.606 -1.681 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.247 -0.084 RESID 175 (E): N 112.619 112.619 116.811 -4.192 RESID 175 (E): CA 56.944 56.944 57.037 -0.093 RESID 175 (E): H 8.966 8.966 8.624 0.342 RESID 176 (Y): N 122.386 122.386 119.678 2.708 RESID 176 (Y): CA 52.993 52.993 58.650 -5.657 RESID 176 (Y): H 7.514 7.514 7.098 0.416 RESID 177 (S): N 112.252 112.252 116.619 -4.367 RESID 177 (S): CA 55.415 55.415 56.038 -0.622 RESID 177 (S): H 8.126 8.126 9.636 -1.510 RESID 178 (A): N 121.897 121.897 124.348 -2.451 RESID 178 (A): CA 53.959 53.959 55.359 -1.400 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.069 -4.706 RESID 179 (S): CA 58.892 58.892 59.767 -0.875 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.274 -0.934 RESID 180 (Q): CA 55.953 55.953 55.754 0.199 RESID 180 (Q): H 7.598 7.598 7.269 0.329 RESID 181 (L): N 119.508 119.508 121.472 -1.964 RESID 181 (L): CA 55.136 55.136 55.267 -0.131 RESID 181 (L): H 7.652 7.652 7.493 0.159 RESID 182 (K): N 128.519 128.519 125.105 3.414 RESID 182 (K): CA 58.640 58.640 58.052 0.588 RESID 182 (K): H 9.088 9.088 8.738 0.350 RESID 183 (G): N 113.965 113.965 114.968 -1.003 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.705 0.224 RESID 184 (F): N 122.827 122.827 123.311 -0.484 RESID 184 (F): CA 61.614 61.614 61.992 -0.378 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.539 -6.886 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.985 -1.147 RESID 186 (L): CA 54.698 54.698 54.436 0.262 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.093 -1.294 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.071 -1.819 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.709 0.378 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.690 -3.890 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.940 -0.700 RESID 194 (A): CA 54.811 54.811 55.125 -0.314 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.837 -0.583 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.262 -0.343 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.977 -3.679 RESID 197 (K): CA 58.085 58.085 59.005 -0.920 RESID 197 (K): H 7.322 7.322 7.826 -0.504 RESID 198 (Q): N 115.826 115.826 117.170 -1.344 RESID 198 (Q): CA 57.281 57.281 57.241 0.040 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.470 -4.642 RESID 199 (L): CA 51.380 51.380 52.095 -0.715 RESID 199 (L): H 8.025 8.025 8.282 -0.257 RESID 200 (P): CA 63.527 63.527 63.289 0.238 RESID 201 (G): N 108.409 108.409 106.641 1.768 RESID 201 (G): CA 44.297 44.297 44.740 -0.443 RESID 201 (G): H 8.370 8.370 8.207 0.163 RESID 202 (V): N 120.044 120.044 119.307 0.737 RESID 202 (V): CA 61.298 61.298 60.565 0.733 RESID 202 (V): H 8.050 8.050 7.889 0.161 RESID 203 (K): N 124.891 124.891 122.226 2.665 RESID 203 (K): CA 55.636 55.636 56.435 -0.799 RESID 203 (K): H 8.350 8.350 8.262 0.088 RESID 204 (S): N 117.895 117.895 114.940 2.955 RESID 204 (S): CA 57.849 57.849 57.494 0.355 RESID 204 (S): H 8.375 8.375 8.271 0.104 RESID 205 (E): N 123.136 123.136 119.428 3.708 RESID 205 (E): CA 56.237 56.237 55.592 0.645 RESID 205 (E): H 8.516 8.516 8.431 0.085 RESID 206 (G): N 109.546 109.546 108.128 1.418 RESID 206 (G): CA 44.867 44.867 44.910 -0.043 RESID 206 (G): H 8.378 8.378 8.428 -0.050 RESID 207 (K): N 120.795 120.795 119.803 0.992 RESID 207 (K): CA 55.675 55.675 55.792 -0.117 RESID 207 (K): H 8.120 8.120 8.298 -0.178 RESID 208 (R): N 122.719 122.719 122.510 0.209 RESID 208 (R): CA 55.610 55.610 55.886 -0.277 RESID 208 (R): H 8.403 8.403 8.326 0.077 RESID 209 (K): N 122.771 122.771 124.455 -1.684 RESID 209 (K): CA 56.294 56.294 56.046 0.248 RESID 209 (K): H 8.344 8.344 8.522 -0.178 RESID 210 (G): N 110.488 110.488 113.878 -3.390 RESID 210 (G): CA 45.060 45.060 44.591 0.469 RESID 210 (G): H 8.587 8.587 8.641 -0.054 RESID 211 (D): N 120.011 120.011 125.805 -5.794 RESID 211 (D): CA 53.933 53.933 53.964 -0.031 RESID 211 (D): H 8.192 8.192 8.281 -0.089 RESID 212 (E): N 120.328 120.328 122.437 -2.109 RESID 212 (E): CA 56.435 56.435 56.607 -0.172 RESID 212 (E): H 8.386 8.386 8.600 -0.214 RESID 213 (V): N 119.504 119.504 121.539 -2.035 RESID 213 (V): CA 61.539 61.539 63.273 -1.734 RESID 213 (V): H 8.070 8.070 8.706 -0.636 N HA C CA CB H RESID 4 (S): 1.240 ----- ----- 0.486 ----- 0.095 RESID 5 (S): -0.656 ----- ----- 0.188 ----- -0.338 RESID 6 (D): 0.510 ----- ----- -0.892 ----- -0.297 RESID 7 (K): 0.709 ----- ----- -1.151 ----- 0.445 RESID 8 (L): 2.663 ----- ----- -0.154 ----- 0.197 RESID 9 (Y): -5.346 ----- ----- -2.270 ----- -0.719 RESID 10 (R): 0.296 ----- ----- -0.653 ----- -0.536 RESID 11 (V): -1.867 ----- ----- -1.551 ----- 0.099 RESID 12 (E): -4.963 ----- ----- -0.522 ----- 0.021 RESID 13 (Y): -1.897 ----- ----- -0.628 ----- -0.565 RESID 14 (A): -1.767 ----- ----- 0.870 ----- 0.643 RESID 15 (K): -1.798 ----- ----- -0.485 ----- -1.951 RESID 16 (S): 3.778 ----- ----- 0.035 ----- 0.310 RESID 17 (G): 2.282 ----- ----- 0.110 ----- 0.425 RESID 18 (R): -4.667 ----- ----- -0.103 ----- 0.893 RESID 19 (A): 0.967 ----- ----- -0.506 ----- 0.707 RESID 20 (S): -1.275 ----- ----- 0.075 ----- 0.289 RESID 21 (C): 0.052 ----- ----- -1.761 ----- -0.674 RESID 22 (K): -1.020 ----- ----- -1.715 ----- 0.402 RESID 23 (K): 2.079 ----- ----- -0.978 ----- 1.083 RESID 24 (C): 0.094 ----- ----- 0.929 ----- 0.021 RESID 25 (S): 2.147 ----- ----- 0.822 ----- -0.178 RESID 26 (E): -1.876 ----- ----- -1.634 ----- 0.695 RESID 27 (S): 0.539 ----- ----- 0.047 ----- 0.058 RESID 28 (I): 3.042 ----- ----- -0.496 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.648 ----- ----- -0.189 ----- 0.420 RESID 31 (D): 0.001 ----- ----- 1.104 ----- 0.217 RESID 32 (S): 1.057 ----- ----- 0.066 ----- 0.134 RESID 33 (L): -2.437 ----- ----- 0.376 ----- 0.097 RESID 34 (R): 0.122 ----- ----- -0.595 ----- 0.479 RESID 35 (M): -0.741 ----- ----- -1.398 ----- -0.138 RESID 36 (A): 1.382 ----- ----- -0.725 ----- 0.627 RESID 37 (I): -6.058 ----- ----- -0.071 ----- -0.168 RESID 38 (M): -4.112 ----- ----- -4.947 ----- -0.253 RESID 39 (V): 1.316 ----- ----- -1.750 ----- 0.569 RESID 40 (Q): -3.062 ----- ----- -0.258 ----- -0.432 RESID 42 (P): ----- ----- ----- -1.983 ----- ----- RESID 43 (M): 0.104 ----- ----- 0.100 ----- 0.215 RESID 44 (F): 1.713 ----- ----- -0.945 ----- 0.076 RESID 45 (D): -3.273 ----- ----- -2.156 ----- -0.170 RESID 46 (G): 0.248 ----- ----- -0.479 ----- -0.568 RESID 47 (K): -4.498 ----- ----- -1.511 ----- -0.442 RESID 48 (V): -8.299 ----- ----- -1.907 ----- -0.004 RESID 49 (P): ----- ----- ----- 0.226 ----- ----- RESID 50 (H): 1.223 ----- ----- -1.182 ----- 1.059 RESID 51 (W): -2.978 ----- ----- 0.308 ----- 0.575 RESID 52 (Y): -1.510 ----- ----- -1.330 ----- 0.105 RESID 53 (H): -1.940 ----- ----- 1.449 ----- 0.418 RESID 54 (F): -1.280 ----- ----- 0.977 ----- 0.206 RESID 55 (S): -5.988 ----- ----- -0.465 ----- 0.520 RESID 56 (C): -1.832 ----- ----- 0.534 ----- -1.285 RESID 57 (F): -3.877 ----- ----- -0.551 ----- -0.133 RESID 58 (W): 0.754 ----- ----- -1.588 ----- -0.973 RESID 59 (K): -0.076 ----- ----- -1.233 ----- -0.048 RESID 60 (V): -3.018 ----- ----- -0.775 ----- -0.273 RESID 61 (G): -0.240 ----- ----- 0.831 ----- 0.041 RESID 62 (H): 0.008 ----- ----- -0.645 ----- 0.210 RESID 63 (S): -0.149 ----- ----- -0.571 ----- 0.411 RESID 64 (I): 2.258 ----- ----- -0.830 ----- -0.036 RESID 65 (R): 0.327 ----- ----- 0.658 ----- 0.167 RESID 66 (H): -1.606 ----- ----- -0.857 ----- 0.964 RESID 67 (P): ----- ----- ----- -0.095 ----- ----- RESID 68 (D): -5.989 ----- ----- -1.600 ----- 0.171 RESID 69 (V): 1.100 ----- ----- -1.576 ----- -0.015 RESID 70 (E): -2.634 ----- ----- -0.067 ----- 0.020 RESID 71 (V): -1.870 ----- ----- -0.801 ----- -0.097 RESID 72 (D): 2.777 ----- ----- 0.497 ----- 0.068 RESID 73 (G): -0.562 ----- ----- -1.217 ----- -0.079 RESID 74 (F): -0.623 ----- ----- 0.480 ----- -0.052 RESID 75 (S): -3.516 ----- ----- -0.480 ----- -0.154 RESID 76 (E): -1.135 ----- ----- -0.305 ----- -0.127 RESID 77 (L): -1.698 ----- ----- -0.933 ----- -0.228 RESID 78 (R): -0.742 ----- ----- 0.361 ----- 0.181 RESID 79 (W): -0.159 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.334 ----- ----- -0.702 ----- 0.292 RESID 81 (D): -0.966 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.138 ----- ----- 0.445 ----- 0.366 RESID 83 (Q): -3.903 ----- ----- -0.550 ----- -0.090 RESID 84 (K): -1.372 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.058 ----- ----- -0.601 ----- 0.289 RESID 86 (K): -2.255 ----- ----- 0.068 ----- 0.250 RESID 87 (K): -1.494 ----- ----- -1.142 ----- 0.348 RESID 88 (T): 0.167 ----- ----- 0.255 ----- -0.259 RESID 89 (A): 1.646 ----- ----- -0.416 ----- 0.166 RESID 90 (E): -3.426 ----- ----- -0.278 ----- 0.227 RESID 91 (A): 0.402 ----- ----- -0.290 ----- -0.410 RESID 92 (G): 1.255 ----- ----- -0.207 ----- -0.670 RESID 93 (G): -3.179 ----- ----- -0.141 ----- 0.084 RESID 94 (V): -3.552 ----- ----- -0.825 ----- -0.262 RESID 95 (T): -5.513 ----- ----- -0.420 ----- -0.221 RESID 96 (G): -0.662 ----- ----- -0.370 ----- 0.070 RESID 97 (K): -0.490 ----- ----- 0.593 ----- 0.174 RESID 98 (G): 1.375 ----- ----- -0.709 ----- 0.636 RESID 99 (Q): -0.175 ----- ----- -0.269 ----- 0.288 RESID 100 (D): 2.575 ----- ----- 0.159 ----- -0.639 RESID 101 (G): 0.408 ----- ----- 0.483 ----- 0.081 RESID 102 (I): -3.412 ----- ----- -0.491 ----- -0.270 RESID 103 (G): 1.257 ----- ----- 0.003 ----- 0.301 RESID 104 (S): -0.849 ----- ----- -0.230 ----- -0.233 RESID 105 (K): -5.087 ----- ----- 0.175 ----- 0.016 RESID 106 (A): -2.010 ----- ----- -0.286 ----- 0.161 RESID 107 (E): -2.087 ----- ----- -0.674 ----- -0.422 RESID 108 (K): 2.871 ----- ----- 0.302 ----- 0.659 RESID 109 (T): -1.947 ----- ----- 0.615 ----- -0.333 RESID 110 (L): 0.329 ----- ----- -0.656 ----- 0.598 RESID 111 (G): -1.590 ----- ----- 0.419 ----- -0.108 RESID 112 (D): -3.494 ----- ----- -0.597 ----- 0.469 RESID 113 (F): -2.768 ----- ----- -0.090 ----- -0.329 RESID 114 (A): -1.137 ----- ----- 0.149 ----- -0.441 RESID 115 (A): -4.054 ----- ----- -0.559 ----- 0.072 RESID 116 (E): -6.254 ----- ----- -0.595 ----- 0.344 RESID 117 (Y): -2.844 ----- ----- -0.351 ----- -0.510 RESID 118 (A): -1.743 ----- ----- 0.583 ----- 0.588 RESID 119 (K): -2.289 ----- ----- -0.509 ----- -1.990 RESID 120 (S): 3.885 ----- ----- -0.287 ----- 0.166 RESID 122 (R): -4.605 ----- ----- 0.152 ----- 1.113 RESID 123 (S): 3.773 ----- ----- -0.295 ----- 1.755 RESID 124 (T): 3.665 ----- ----- -0.154 ----- 0.789 RESID 125 (C): -0.073 ----- ----- -1.396 ----- -0.229 RESID 126 (K): 0.771 ----- ----- -1.361 ----- 0.619 RESID 127 (G): 4.125 ----- ----- -0.488 ----- 1.493 RESID 128 (C): 2.059 ----- ----- 0.768 ----- 0.410 RESID 129 (M): -0.141 ----- ----- -0.112 ----- -0.077 RESID 130 (E): -0.917 ----- ----- -1.162 ----- 0.825 RESID 131 (K): -3.262 ----- ----- -0.872 ----- 0.010 RESID 132 (I): -2.439 ----- ----- -0.521 ----- 0.148 RESID 133 (E): 1.735 ----- ----- 1.074 ----- 0.156 RESID 134 (K): -1.230 ----- ----- -0.134 ----- -0.327 RESID 135 (G): -1.338 ----- ----- -0.013 ----- 0.010 RESID 136 (Q): -2.682 ----- ----- -1.714 ----- -0.194 RESID 137 (V): -0.444 ----- ----- 0.486 ----- 0.124 RESID 138 (R): -3.113 ----- ----- -0.993 ----- 0.371 RESID 139 (L): -0.148 ----- ----- -0.729 ----- 0.174 RESID 140 (S): 3.091 ----- ----- -2.729 ----- 0.528 RESID 141 (K): -5.707 ----- ----- 0.506 ----- -0.331 RESID 142 (K): 0.532 ----- ----- -3.038 ----- -0.252 RESID 143 (M): -3.911 ----- ----- 0.286 ----- 0.052 RESID 144 (V): 0.997 ----- ----- 0.775 ----- -0.294 RESID 145 (D): 3.469 ----- ----- -1.200 ----- 1.142 RESID 146 (P): ----- -0.178 ----- -0.245 ----- ----- RESID 147 (E): -2.175 ----- ----- -0.596 ----- -0.416 RESID 148 (K): -0.500 ----- ----- -0.569 ----- 0.356 RESID 149 (P): ----- -0.027 ----- 0.333 ----- ----- RESID 150 (Q): 4.685 ----- ----- -0.727 ----- 1.029 RESID 151 (L): -1.557 ----- ----- -0.960 ----- -0.372 RESID 152 (G): -2.550 ----- ----- -0.530 ----- 0.006 RESID 153 (M): -0.646 ----- ----- -0.923 ----- -0.219 RESID 154 (I): -4.129 ----- ----- -0.229 ----- -0.793 RESID 155 (D): -9.876 ----- ----- 1.214 ----- -0.653 RESID 156 (R): -0.700 ----- ----- -0.347 ----- -0.354 RESID 157 (W): -3.543 ----- ----- 0.325 ----- 0.274 RESID 158 (Y): 0.032 ----- ----- -1.478 ----- 0.655 RESID 159 (H): -0.825 ----- ----- 1.909 ----- 1.261 RESID 160 (P): ----- -0.100 ----- 1.414 ----- ----- RESID 161 (G): -5.455 ----- ----- -0.614 ----- 0.594 RESID 162 (C): 0.586 ----- ----- -0.127 ----- -1.031 RESID 163 (F): 2.813 ----- ----- -0.932 ----- 0.021 RESID 164 (V): -3.729 ----- ----- 0.075 ----- -0.124 RESID 165 (K): -1.239 ----- ----- -0.581 ----- -0.449 RESID 166 (N): -0.067 ----- ----- -0.049 ----- -0.245 RESID 167 (R): -0.932 ----- ----- 0.374 ----- -0.386 RESID 168 (E): -1.008 ----- ----- -0.396 ----- -0.127 RESID 169 (E): 2.526 ----- ----- 0.437 ----- -0.047 RESID 170 (L): -0.782 ----- ----- -0.052 ----- -0.016 RESID 171 (G): -0.062 ----- ----- -0.392 ----- 0.061 RESID 172 (F): 2.441 ----- ----- 1.689 ----- -0.044 RESID 173 (R): 1.536 ----- ----- -0.851 ----- -1.681 RESID 174 (P): ----- -0.329 ----- -0.084 ----- ----- RESID 175 (E): -4.192 ----- ----- -0.093 ----- 0.342 RESID 176 (Y): 2.708 ----- ----- -5.657 ----- 0.416 RESID 177 (S): -4.367 ----- ----- -0.622 ----- -1.510 RESID 178 (A): -2.451 ----- ----- -1.400 ----- -0.089 RESID 179 (S): -4.706 ----- ----- -0.875 ----- -0.767 RESID 180 (Q): -0.934 ----- ----- 0.199 ----- 0.329 RESID 181 (L): -1.964 ----- ----- -0.131 ----- 0.159 RESID 182 (K): 3.414 ----- ----- 0.588 ----- 0.350 RESID 183 (G): -1.003 ----- ----- -0.487 ----- 0.224 RESID 184 (F): -0.484 ----- ----- -0.378 ----- -0.022 RESID 185 (S): -6.886 ----- ----- -0.833 ----- -0.445 RESID 186 (L): -1.147 ----- ----- 0.262 ----- 0.014 RESID 187 (L): -1.294 ----- ----- 0.372 ----- -0.151 RESID 188 (A): -1.819 ----- ----- -0.401 ----- 0.346 RESID 189 (T): 1.151 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.771 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.697 ----- ----- -0.296 ----- -0.637 RESID 192 (K): 0.825 ----- ----- 0.378 ----- 0.342 RESID 193 (E): -3.890 ----- ----- -0.864 ----- 0.074 RESID 194 (A): -0.700 ----- ----- -0.314 ----- -0.071 RESID 195 (L): -0.838 ----- ----- -0.583 ----- 0.359 RESID 196 (K): -0.343 ----- ----- -0.151 ----- 0.262 RESID 197 (K): -3.679 ----- ----- -0.920 ----- -0.504 RESID 198 (Q): -1.344 ----- ----- 0.040 ----- -0.373 RESID 199 (L): -4.642 ----- ----- -0.715 ----- -0.257 RESID 200 (P): ----- ----- ----- 0.238 ----- ----- RESID 201 (G): 1.768 ----- ----- -0.443 ----- 0.163 RESID 202 (V): 0.737 ----- ----- 0.733 ----- 0.161 RESID 203 (K): 2.665 ----- ----- -0.799 ----- 0.088 RESID 204 (S): 2.955 ----- ----- 0.355 ----- 0.104 RESID 205 (E): 3.708 ----- ----- 0.645 ----- 0.085 RESID 206 (G): 1.418 ----- ----- -0.043 ----- -0.050 RESID 207 (K): 0.992 ----- ----- -0.117 ----- -0.178 RESID 208 (R): 0.209 ----- ----- -0.277 ----- 0.077 RESID 209 (K): -1.684 ----- ----- 0.248 ----- -0.178 RESID 210 (G): -3.390 ----- ----- 0.469 ----- -0.054 RESID 211 (D): -5.794 ----- ----- -0.031 ----- -0.089 RESID 212 (E): -2.109 ----- ----- -0.172 ----- -0.214 RESID 213 (V): -2.035 ----- ----- -1.734 ----- -0.636 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 199 Average Difference: 0.943 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 4 Average Difference: 0.158 +/- 0.130 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 209 Average Difference: 0.375 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.027 +/- 0.523 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.403 -0.354 RESID 4 (S): N 117.200 117.200 115.749 1.451 RESID 4 (S): CA 58.033 58.033 57.567 0.466 RESID 4 (S): H 8.517 8.517 7.903 0.614 RESID 5 (S): N 117.200 117.200 119.016 -1.816 RESID 5 (S): CA 57.862 57.862 58.155 -0.293 RESID 5 (S): H 8.360 8.360 8.750 -0.390 RESID 6 (D): N 122.367 122.367 120.604 1.763 RESID 6 (D): CA 53.834 53.834 53.861 -0.027 RESID 6 (D): H 8.319 8.319 7.950 0.369 RESID 7 (K): N 120.499 120.499 119.931 0.568 RESID 7 (K): CA 55.812 55.812 57.268 -1.456 RESID 7 (K): H 8.147 8.147 7.914 0.233 RESID 8 (L): N 123.053 123.053 120.506 2.547 RESID 8 (L): CA 55.461 55.461 55.446 0.015 RESID 8 (L): H 8.763 8.763 8.684 0.079 RESID 9 (Y): N 110.539 110.539 116.050 -5.511 RESID 9 (Y): CA 53.925 53.925 56.260 -2.335 RESID 9 (Y): H 6.704 6.704 7.448 -0.744 RESID 10 (R): N 120.781 120.781 120.510 0.271 RESID 10 (R): CA 54.084 54.084 54.761 -0.677 RESID 10 (R): H 8.290 8.290 8.827 -0.537 RESID 11 (V): N 122.794 122.794 124.656 -1.862 RESID 11 (V): CA 58.094 58.094 59.646 -1.552 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.217 -4.950 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.453 -0.641 RESID 13 (Y): H 7.798 7.798 8.356 -0.558 RESID 14 (A): N 125.582 125.582 127.358 -1.776 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.676 2.302 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.946 -4.752 RESID 18 (R): CA 56.180 56.180 56.367 -0.187 RESID 18 (R): H 8.473 8.473 7.577 0.896 RESID 19 (A): N 123.894 123.894 123.056 0.838 RESID 19 (A): CA 51.704 51.704 52.160 -0.456 RESID 19 (A): H 8.773 8.773 8.086 0.687 RESID 20 (S): N 116.692 116.692 117.613 -0.921 RESID 20 (S): CA 56.681 56.681 56.680 0.001 RESID 20 (S): H 8.589 8.589 8.270 0.319 RESID 21 (C): N 125.273 125.273 124.636 0.637 RESID 21 (C): CA 57.694 57.694 59.489 -1.795 RESID 21 (C): H 8.043 8.043 8.703 -0.660 RESID 22 (K): N 128.187 128.187 129.040 -0.853 RESID 22 (K): CA 55.880 55.880 57.483 -1.603 RESID 22 (K): H 8.556 8.556 8.165 0.391 RESID 23 (K): N 121.212 121.212 119.081 2.131 RESID 23 (K): CA 57.076 57.076 58.074 -0.998 RESID 23 (K): H 8.954 8.954 7.884 1.070 RESID 24 (C): N 116.990 116.990 116.894 0.096 RESID 24 (C): CA 58.788 58.788 57.875 0.913 RESID 24 (C): H 8.159 8.159 8.191 -0.032 RESID 25 (S): N 116.069 116.069 114.119 1.950 RESID 25 (S): CA 61.034 61.034 60.224 0.810 RESID 25 (S): H 8.079 8.079 8.272 -0.193 RESID 26 (E): N 120.600 120.600 122.276 -1.676 RESID 26 (E): CA 55.136 55.136 56.676 -1.540 RESID 26 (E): H 8.249 8.249 7.561 0.688 RESID 27 (S): N 116.320 116.320 115.637 0.683 RESID 27 (S): CA 58.834 58.834 58.775 0.059 RESID 27 (S): H 8.712 8.712 8.651 0.061 RESID 28 (I): N 126.595 126.595 123.525 3.070 RESID 28 (I): CA 58.173 58.173 58.647 -0.474 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.015 0.005 RESID 31 (D): CA 57.374 57.374 56.277 1.097 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.683 1.063 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.537 -2.440 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.714 0.094 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.085 -0.590 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.354 -0.747 RESID 35 (M): CA 53.003 53.003 54.391 -1.388 RESID 35 (M): H 8.521 8.521 8.661 -0.140 RESID 36 (A): N 123.494 123.494 122.051 1.443 RESID 36 (A): CA 49.299 49.299 50.074 -0.775 RESID 36 (A): H 9.440 9.440 8.820 0.620 RESID 37 (I): N 116.136 116.136 123.017 -6.881 RESID 37 (I): CA 59.805 59.805 59.361 0.444 RESID 37 (I): H 7.849 7.849 8.021 -0.172 RESID 38 (M): N 125.094 125.094 128.654 -3.560 RESID 38 (M): CA 52.292 52.292 55.330 -3.038 RESID 38 (M): H 8.242 8.242 8.277 -0.035 RESID 39 (V): N 121.400 121.400 114.786 6.614 RESID 39 (V): CA 59.383 59.383 59.947 -0.564 RESID 39 (V): H 8.523 8.523 7.822 0.701 RESID 40 (Q): N 123.935 123.935 124.456 -0.521 RESID 40 (Q): CA 55.578 55.578 54.936 0.642 RESID 40 (Q): H 8.402 8.402 8.805 -0.403 RESID 42 (P): CA 62.881 62.881 64.322 -1.441 RESID 43 (M): N 116.094 116.094 116.796 -0.702 RESID 43 (M): CA 55.596 55.596 55.476 0.120 RESID 43 (M): H 8.014 8.014 7.744 0.270 RESID 44 (F): N 115.285 115.285 114.092 1.193 RESID 44 (F): CA 54.826 54.826 55.904 -1.078 RESID 44 (F): H 7.038 7.038 7.008 0.030 RESID 45 (D): N 118.794 118.794 122.858 -4.064 RESID 45 (D): CA 53.162 53.162 55.124 -1.962 RESID 45 (D): H 8.373 8.373 8.529 -0.156 RESID 46 (G): N 110.990 110.990 111.067 -0.077 RESID 46 (G): CA 44.234 44.234 44.740 -0.506 RESID 46 (G): H 7.382 7.382 8.006 -0.624 RESID 47 (K): N 116.894 116.894 121.219 -4.325 RESID 47 (K): CA 54.030 54.030 54.301 -0.271 RESID 47 (K): H 8.049 8.049 8.200 -0.151 RESID 48 (V): N 116.436 116.436 123.529 -7.093 RESID 48 (V): CA 56.703 56.703 58.802 -2.099 RESID 48 (V): H 8.920 8.920 8.706 0.214 RESID 49 (P): CA 61.596 61.596 61.392 0.204 RESID 50 (H): N 124.294 124.294 123.098 1.196 RESID 50 (H): CA 53.907 53.907 55.080 -1.173 RESID 50 (H): H 8.678 8.678 7.618 1.060 RESID 51 (W): N 121.479 121.479 124.420 -2.941 RESID 51 (W): CA 57.129 57.129 56.810 0.319 RESID 51 (W): H 8.756 8.756 8.171 0.585 RESID 52 (Y): N 114.163 114.163 115.688 -1.525 RESID 52 (Y): CA 56.066 56.066 57.369 -1.303 RESID 52 (Y): H 9.313 9.313 9.213 0.100 RESID 53 (H): N 118.763 118.763 120.672 -1.909 RESID 53 (H): CA 59.604 59.604 58.199 1.405 RESID 53 (H): H 8.838 8.838 8.407 0.431 RESID 54 (F): N 123.038 123.038 124.310 -1.272 RESID 54 (F): CA 63.458 63.458 62.491 0.967 RESID 54 (F): H 8.501 8.501 8.297 0.204 RESID 55 (S): N 108.978 108.978 114.946 -5.968 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.654 0.516 RESID 56 (C): N 119.739 119.739 121.562 -1.823 RESID 56 (C): CA 62.790 62.790 62.258 0.532 RESID 56 (C): H 7.016 7.016 8.307 -1.291 RESID 57 (F): N 117.761 117.761 121.671 -3.910 RESID 57 (F): CA 60.929 60.929 61.531 -0.602 RESID 57 (F): H 8.017 8.017 8.169 -0.152 RESID 58 (W): N 114.702 114.702 114.321 0.381 RESID 58 (W): CA 56.453 56.453 58.004 -1.551 RESID 58 (W): H 6.496 6.496 7.552 -1.056 RESID 59 (K): N 117.393 117.393 118.720 -1.327 RESID 59 (K): CA 56.514 56.514 58.012 -1.498 RESID 59 (K): H 7.539 7.539 7.668 -0.129 RESID 60 (V): N 114.682 114.682 117.535 -2.853 RESID 60 (V): CA 62.105 62.105 62.411 -0.306 RESID 60 (V): H 7.072 7.072 7.322 -0.250 RESID 61 (G): N 105.827 105.827 106.680 -0.853 RESID 61 (G): CA 45.394 45.394 44.545 0.849 RESID 61 (G): H 7.428 7.428 7.252 0.176 RESID 62 (H): N 119.294 119.294 119.505 -0.211 RESID 62 (H): CA 55.540 55.540 56.157 -0.618 RESID 62 (H): H 7.560 7.560 7.303 0.257 RESID 63 (S): N 116.800 116.800 116.708 0.092 RESID 63 (S): CA 57.052 57.052 57.499 -0.447 RESID 63 (S): H 8.374 8.374 8.477 -0.103 RESID 64 (I): N 125.724 125.724 123.283 2.441 RESID 64 (I): CA 60.192 60.192 61.029 -0.837 RESID 64 (I): H 8.765 8.765 8.780 -0.015 RESID 65 (R): N 126.352 126.352 125.949 0.403 RESID 65 (R): CA 56.787 56.787 56.500 0.287 RESID 65 (R): H 8.989 8.989 8.790 0.199 RESID 66 (H): N 115.852 115.852 117.863 -2.011 RESID 66 (H): CA 51.801 51.801 52.647 -0.846 RESID 66 (H): H 8.828 8.828 7.814 1.014 RESID 67 (P): CA 65.218 65.218 65.297 -0.079 RESID 68 (D): N 110.757 110.757 116.349 -5.592 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.454 1.168 RESID 69 (V): CA 62.228 62.228 63.496 -1.268 RESID 69 (V): H 7.165 7.165 7.185 -0.020 RESID 70 (E): N 115.759 115.759 119.395 -3.636 RESID 70 (E): CA 57.436 57.436 57.700 -0.264 RESID 70 (E): H 7.841 7.841 7.886 -0.045 RESID 71 (V): N 117.015 117.015 118.881 -1.866 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.905 -0.098 RESID 72 (D): N 131.432 131.432 128.645 2.787 RESID 72 (D): CA 55.707 55.707 55.199 0.508 RESID 72 (D): H 9.015 9.015 8.947 0.068 RESID 73 (G): N 112.946 112.946 113.491 -0.545 RESID 73 (G): CA 44.920 44.920 46.141 -1.221 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.144 -0.611 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.690 -3.536 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.843 -0.157 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.915 -1.680 RESID 77 (L): CA 53.829 53.829 54.755 -0.926 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.425 0.193 RESID 79 (W): N 124.564 124.564 124.732 -0.168 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.816 -0.331 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.125 2.151 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.477 -2.256 RESID 86 (K): CA 60.312 60.312 60.240 0.072 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.031 -1.509 RESID 87 (K): CA 58.507 58.507 59.653 -1.146 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.937 0.080 RESID 88 (T): CA 66.081 66.081 65.882 0.200 RESID 88 (T): H 7.837 7.837 8.098 -0.261 RESID 89 (A): N 123.210 123.210 121.582 1.628 RESID 89 (A): CA 54.197 54.197 54.371 -0.174 RESID 89 (A): H 7.830 7.830 7.637 0.193 RESID 90 (E): N 116.765 116.765 119.147 -2.382 RESID 90 (E): CA 57.866 57.866 58.148 -0.281 RESID 90 (E): H 7.712 7.712 7.476 0.236 RESID 91 (A): N 120.568 120.568 120.938 -0.370 RESID 91 (A): CA 52.512 52.512 52.983 -0.471 RESID 91 (A): H 7.473 7.473 7.970 -0.497 RESID 92 (G): N 106.372 106.372 105.572 0.800 RESID 92 (G): CA 45.200 45.200 45.397 -0.197 RESID 92 (G): H 7.896 7.896 8.066 -0.170 RESID 93 (G): N 106.355 106.355 110.393 -4.038 RESID 93 (G): CA 44.404 44.404 45.447 -1.043 RESID 93 (G): H 7.772 7.772 8.266 -0.494 RESID 94 (V): N 118.147 118.147 120.013 -1.866 RESID 94 (V): CA 61.921 61.921 63.068 -1.147 RESID 94 (V): H 7.838 7.838 8.180 -0.342 RESID 95 (T): N 116.905 116.905 113.395 3.510 RESID 95 (T): CA 61.544 61.544 61.358 0.187 RESID 95 (T): H 8.147 8.147 7.474 0.673 RESID 96 (G): N 110.815 110.815 109.607 1.208 RESID 96 (G): CA 44.858 44.858 46.415 -1.557 RESID 96 (G): H 8.318 8.318 8.509 -0.191 RESID 97 (K): N 120.781 120.781 120.374 0.407 RESID 97 (K): CA 55.966 55.966 55.292 0.674 RESID 97 (K): H 8.245 8.245 7.794 0.451 RESID 98 (G): N 109.911 109.911 109.794 0.117 RESID 98 (G): CA 45.016 45.016 45.228 -0.212 RESID 98 (G): H 8.485 8.485 7.642 0.843 RESID 99 (Q): N 119.745 119.745 119.170 0.575 RESID 99 (Q): CA 55.478 55.478 55.685 -0.207 RESID 99 (Q): H 8.291 8.291 8.169 0.122 RESID 100 (D): N 120.767 120.767 121.492 -0.725 RESID 100 (D): CA 54.258 54.258 54.357 -0.099 RESID 100 (D): H 8.372 8.372 8.704 -0.332 RESID 101 (G): N 108.642 108.642 107.510 1.132 RESID 101 (G): CA 45.087 45.087 45.101 -0.014 RESID 101 (G): H 8.273 8.273 7.563 0.710 RESID 102 (I): N 119.653 119.653 118.465 1.188 RESID 102 (I): CA 61.114 61.114 60.599 0.515 RESID 102 (I): H 7.990 7.990 8.459 -0.469 RESID 103 (G): N 112.288 112.288 109.524 2.764 RESID 103 (G): CA 44.990 44.990 44.863 0.127 RESID 103 (G): H 8.517 8.517 8.114 0.403 RESID 104 (S): N 115.552 115.552 115.391 0.161 RESID 104 (S): CA 58.120 58.120 58.269 -0.149 RESID 104 (S): H 8.163 8.163 7.884 0.279 RESID 105 (K): N 122.601 122.601 122.258 0.343 RESID 105 (K): CA 56.058 56.058 55.683 0.375 RESID 105 (K): H 8.337 8.337 7.912 0.425 RESID 106 (A): N 124.219 124.219 127.516 -3.297 RESID 106 (A): CA 52.213 52.213 51.501 0.713 RESID 106 (A): H 8.153 8.153 8.329 -0.176 RESID 107 (E): N 119.472 119.472 121.438 -1.966 RESID 107 (E): CA 55.794 55.794 55.470 0.324 RESID 107 (E): H 8.239 8.239 8.556 -0.317 RESID 108 (K): N 123.677 123.677 126.218 -2.541 RESID 108 (K): CA 56.383 56.383 56.770 -0.387 RESID 108 (K): H 8.605 8.605 8.676 -0.071 RESID 109 (T): N 115.958 115.958 113.373 2.585 RESID 109 (T): CA 62.041 62.041 60.328 1.713 RESID 109 (T): H 8.021 8.021 8.076 -0.055 RESID 110 (L): N 127.056 127.056 126.813 0.243 RESID 110 (L): CA 54.258 54.258 55.045 -0.787 RESID 110 (L): H 8.920 8.920 8.243 0.677 RESID 111 (G): N 106.863 106.863 108.105 -1.242 RESID 111 (G): CA 45.622 45.622 45.386 0.236 RESID 111 (G): H 8.418 8.418 8.539 -0.121 RESID 112 (D): N 115.365 115.365 120.006 -4.641 RESID 112 (D): CA 53.565 53.565 54.032 -0.467 RESID 112 (D): H 8.680 8.680 8.326 0.354 RESID 113 (F): N 115.749 115.749 118.165 -2.416 RESID 113 (F): CA 56.112 56.112 56.314 -0.202 RESID 113 (F): H 7.232 7.232 7.582 -0.349 RESID 114 (A): N 123.603 123.603 124.645 -1.042 RESID 114 (A): CA 50.537 50.537 50.381 0.156 RESID 114 (A): H 8.392 8.392 8.811 -0.419 RESID 115 (A): N 118.473 118.473 122.508 -4.035 RESID 115 (A): CA 50.203 50.203 50.761 -0.559 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.083 -6.236 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.139 -2.840 RESID 117 (Y): CA 57.752 57.752 58.105 -0.353 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.349 -1.763 RESID 118 (A): CA 53.372 53.372 52.793 0.579 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.586 -4.592 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.908 -0.298 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.738 3.656 RESID 124 (T): CA 61.652 61.652 61.807 -0.155 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.582 -0.080 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.608 0.786 RESID 126 (K): CA 55.136 55.136 56.493 -1.357 RESID 126 (K): H 8.638 8.638 8.004 0.634 RESID 127 (G): N 111.594 111.594 107.446 4.148 RESID 127 (G): CA 45.534 45.534 46.023 -0.489 RESID 127 (G): H 9.154 9.154 7.667 1.487 RESID 128 (C): N 119.591 119.591 117.538 2.053 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.695 0.408 RESID 129 (M): N 117.296 117.296 117.432 -0.136 RESID 129 (M): CA 56.505 56.505 56.607 -0.102 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.988 -0.925 RESID 130 (E): CA 54.534 54.534 55.705 -1.171 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.891 -0.877 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.679 -2.438 RESID 132 (I): CA 60.376 60.376 60.906 -0.530 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.187 1.743 RESID 133 (E): CA 56.198 56.198 55.113 1.085 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.440 -1.229 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.035 -1.332 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.889 -2.690 RESID 136 (Q): CA 54.504 54.504 56.220 -1.716 RESID 136 (Q): H 7.649 7.649 7.844 -0.195 RESID 137 (V): N 122.636 122.636 123.096 -0.460 RESID 137 (V): CA 64.089 64.089 63.599 0.489 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.772 -0.157 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.666 3.100 RESID 140 (S): CA 54.504 54.504 57.220 -2.716 RESID 140 (S): H 9.278 9.278 8.741 0.537 RESID 141 (K): N 118.714 118.714 124.393 -5.679 RESID 141 (K): CA 54.680 54.680 54.158 0.521 RESID 141 (K): H 7.840 7.840 8.137 -0.297 RESID 142 (K): N 126.494 126.494 125.460 1.034 RESID 142 (K): CA 54.522 54.522 57.589 -3.067 RESID 142 (K): H 8.063 8.063 8.256 -0.193 RESID 143 (M): N 119.894 119.894 123.194 -3.300 RESID 143 (M): CA 54.675 54.675 54.515 0.160 RESID 143 (M): H 8.804 8.804 8.785 0.019 RESID 144 (V): N 122.028 122.028 121.738 0.290 RESID 144 (V): CA 61.645 61.645 60.941 0.704 RESID 144 (V): H 8.193 8.193 8.516 -0.323 RESID 145 (D): N 131.694 131.694 127.034 4.660 RESID 145 (D): CA 50.326 50.326 50.854 -0.528 RESID 145 (D): H 9.811 9.811 8.625 1.186 RESID 146 (P): HA 4.108 4.108 4.252 -0.144 RESID 146 (P): CA 64.107 64.107 64.279 -0.172 RESID 147 (E): N 115.294 115.294 116.280 -0.986 RESID 147 (E): CA 56.541 56.541 57.550 -1.009 RESID 147 (E): H 8.320 8.320 8.325 -0.005 RESID 148 (K): N 117.929 117.929 119.321 -1.392 RESID 148 (K): CA 53.097 53.097 53.472 -0.375 RESID 148 (K): H 7.660 7.660 7.264 0.396 RESID 149 (P): HA 4.233 4.233 4.378 -0.145 RESID 149 (P): CA 64.886 64.886 64.577 0.309 RESID 150 (Q): N 119.531 119.531 115.737 3.794 RESID 150 (Q): CA 56.883 56.883 57.543 -0.660 RESID 150 (Q): H 9.378 9.378 8.420 0.958 RESID 151 (L): N 117.441 117.441 117.469 -0.028 RESID 151 (L): CA 54.333 54.333 55.755 -1.422 RESID 151 (L): H 7.142 7.142 7.440 -0.298 RESID 152 (G): N 103.991 103.991 105.075 -1.084 RESID 152 (G): CA 44.272 44.272 44.753 -0.481 RESID 152 (G): H 7.441 7.441 7.405 0.036 RESID 153 (M): N 120.094 120.094 120.647 -0.553 RESID 153 (M): CA 55.456 55.456 55.313 0.143 RESID 153 (M): H 8.224 8.224 8.247 -0.023 RESID 154 (I): N 121.419 121.419 124.954 -3.535 RESID 154 (I): CA 58.867 58.867 59.160 -0.293 RESID 154 (I): H 8.168 8.168 8.790 -0.622 RESID 155 (D): N 118.739 118.739 128.397 -9.658 RESID 155 (D): CA 55.803 55.803 54.478 1.325 RESID 155 (D): H 7.966 7.966 8.576 -0.610 RESID 156 (R): N 123.603 123.603 124.255 -0.652 RESID 156 (R): CA 54.689 54.689 55.034 -0.345 RESID 156 (R): H 7.803 7.803 8.146 -0.343 RESID 157 (W): N 122.394 122.394 125.915 -3.521 RESID 157 (W): CA 56.769 56.769 56.445 0.324 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.351 0.049 RESID 158 (Y): CA 56.389 56.389 57.868 -1.479 RESID 158 (Y): H 9.752 9.752 9.102 0.649 RESID 159 (H): N 120.603 120.603 121.407 -0.804 RESID 159 (H): CA 57.330 57.330 55.458 1.872 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.712 1.406 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.167 -0.624 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.634 0.573 RESID 162 (C): CA 62.166 62.166 62.302 -0.136 RESID 162 (C): H 7.172 7.172 8.206 -1.034 RESID 163 (F): N 123.835 123.835 121.015 2.820 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.581 -3.723 RESID 164 (V): CA 66.673 66.673 66.600 0.072 RESID 164 (V): H 8.235 8.235 8.358 -0.123 RESID 165 (K): N 118.473 118.473 119.719 -1.246 RESID 165 (K): CA 58.727 58.727 59.311 -0.584 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.720 -0.071 RESID 166 (N): CA 52.635 52.635 52.675 -0.040 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.089 -0.944 RESID 167 (R): CA 60.481 60.481 60.118 0.362 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.519 -1.010 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.518 2.221 RESID 169 (E): CA 58.892 58.892 58.525 0.367 RESID 169 (E): H 8.395 8.395 8.485 -0.090 RESID 170 (L): N 115.955 115.955 116.018 -0.063 RESID 170 (L): CA 54.925 54.925 54.795 0.130 RESID 170 (L): H 7.761 7.761 7.703 0.058 RESID 171 (G): N 106.618 106.618 106.395 0.223 RESID 171 (G): CA 45.188 45.188 45.523 -0.335 RESID 171 (G): H 7.734 7.734 7.716 0.018 RESID 172 (F): N 123.738 123.738 121.310 2.428 RESID 172 (F): CA 57.734 57.734 56.047 1.687 RESID 172 (F): H 8.125 8.125 8.179 -0.054 RESID 173 (R): N 126.794 126.794 125.250 1.544 RESID 173 (R): CA 55.154 55.154 56.006 -0.852 RESID 173 (R): H 5.925 5.925 7.590 -1.665 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.250 -0.087 RESID 175 (E): N 112.619 112.619 117.065 -4.446 RESID 175 (E): CA 56.944 56.944 57.014 -0.070 RESID 175 (E): H 8.966 8.966 8.510 0.456 RESID 176 (Y): N 122.386 122.386 119.477 2.909 RESID 176 (Y): CA 52.993 52.993 58.782 -5.789 RESID 176 (Y): H 7.514 7.514 7.074 0.440 RESID 177 (S): N 112.252 112.252 116.541 -4.289 RESID 177 (S): CA 55.415 55.415 56.051 -0.636 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.340 -2.443 RESID 178 (A): CA 53.959 53.959 55.354 -1.395 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.074 -4.711 RESID 179 (S): CA 58.892 58.892 59.768 -0.876 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.276 -0.936 RESID 180 (Q): CA 55.953 55.953 55.764 0.189 RESID 180 (Q): H 7.598 7.598 7.257 0.341 RESID 181 (L): N 119.508 119.508 121.469 -1.961 RESID 181 (L): CA 55.136 55.136 55.274 -0.138 RESID 181 (L): H 7.652 7.652 7.488 0.164 RESID 182 (K): N 128.519 128.519 124.252 4.267 RESID 182 (K): CA 58.640 58.640 57.922 0.718 RESID 182 (K): H 9.088 9.088 8.722 0.366 RESID 183 (G): N 113.965 113.965 114.955 -0.990 RESID 183 (G): CA 44.902 44.902 45.400 -0.498 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 62.013 -0.399 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.540 -6.887 RESID 185 (S): CA 60.578 60.578 61.416 -0.838 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.447 0.251 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.074 -1.275 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.047 -1.795 RESID 188 (A): CA 51.748 51.748 52.142 -0.395 RESID 188 (A): H 8.753 8.753 8.401 0.352 RESID 189 (T): N 118.939 118.939 117.783 1.156 RESID 189 (T): CA 67.109 67.109 67.381 -0.272 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.253 -1.768 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.274 -0.693 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.778 0.818 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.866 0.347 RESID 193 (E): N 115.800 115.800 119.678 -3.878 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.855 -0.846 RESID 195 (L): CA 57.254 57.254 57.842 -0.588 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.263 -0.344 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 117.481 -2.183 RESID 197 (K): CA 58.085 58.085 58.947 -0.862 RESID 197 (K): H 7.322 7.322 7.899 -0.577 RESID 198 (Q): N 115.826 115.826 115.778 0.048 RESID 198 (Q): CA 57.281 57.281 57.152 0.129 RESID 198 (Q): H 7.315 7.315 7.594 -0.279 RESID 199 (L): N 117.828 117.828 122.031 -4.203 RESID 199 (L): CA 51.380 51.380 51.972 -0.592 RESID 199 (L): H 8.025 8.025 8.231 -0.206 RESID 200 (P): CA 63.527 63.527 64.442 -0.915 RESID 201 (G): N 108.409 108.409 106.805 1.604 RESID 201 (G): CA 44.297 44.297 46.156 -1.859 RESID 201 (G): H 8.370 8.370 8.188 0.182 RESID 202 (V): N 120.044 120.044 118.762 1.282 RESID 202 (V): CA 61.298 61.298 63.114 -1.815 RESID 202 (V): H 8.050 8.050 7.930 0.120 RESID 203 (K): N 124.891 124.891 117.536 7.355 RESID 203 (K): CA 55.636 55.636 57.724 -2.088 RESID 203 (K): H 8.350 8.350 7.666 0.684 RESID 204 (S): N 117.895 117.895 115.597 2.298 RESID 204 (S): CA 57.849 57.849 58.517 -0.668 RESID 204 (S): H 8.375 8.375 8.505 -0.130 RESID 205 (E): N 123.136 123.136 118.324 4.812 RESID 205 (E): CA 56.237 56.237 55.349 0.888 RESID 205 (E): H 8.516 8.516 8.374 0.142 RESID 206 (G): N 109.546 109.546 108.496 1.050 RESID 206 (G): CA 44.867 44.867 45.559 -0.693 RESID 206 (G): H 8.378 8.378 8.503 -0.125 RESID 207 (K): N 120.795 120.795 118.949 1.846 RESID 207 (K): CA 55.675 55.675 55.565 0.110 RESID 207 (K): H 8.120 8.120 7.729 0.391 RESID 208 (R): N 122.719 122.719 120.716 2.003 RESID 208 (R): CA 55.610 55.610 57.061 -1.451 RESID 208 (R): H 8.403 8.403 8.594 -0.191 RESID 209 (K): N 122.771 122.771 118.413 4.358 RESID 209 (K): CA 56.294 56.294 57.813 -1.520 RESID 209 (K): H 8.344 8.344 8.235 0.109 RESID 210 (G): N 110.488 110.488 108.119 2.369 RESID 210 (G): CA 45.060 45.060 44.634 0.426 RESID 210 (G): H 8.587 8.587 8.110 0.477 RESID 211 (D): N 120.011 120.011 123.057 -3.046 RESID 211 (D): CA 53.933 53.933 54.157 -0.224 RESID 211 (D): H 8.192 8.192 8.177 0.015 RESID 212 (E): N 120.328 120.328 120.613 -0.285 RESID 212 (E): CA 56.435 56.435 57.080 -0.645 RESID 212 (E): H 8.386 8.386 8.435 -0.049 RESID 213 (V): N 119.504 119.504 116.664 2.840 RESID 213 (V): CA 61.539 61.539 61.572 -0.033 RESID 213 (V): H 8.070 8.070 7.804 0.266 N HA C CA CB H RESID 4 (S): 1.451 ----- ----- 0.466 ----- 0.614 RESID 5 (S): -1.816 ----- ----- -0.293 ----- -0.390 RESID 6 (D): 1.763 ----- ----- -0.027 ----- 0.369 RESID 7 (K): 0.568 ----- ----- -1.456 ----- 0.233 RESID 8 (L): 2.547 ----- ----- 0.015 ----- 0.079 RESID 9 (Y): -5.511 ----- ----- -2.335 ----- -0.744 RESID 10 (R): 0.271 ----- ----- -0.677 ----- -0.537 RESID 11 (V): -1.862 ----- ----- -1.552 ----- 0.101 RESID 12 (E): -4.950 ----- ----- -0.522 ----- 0.022 RESID 13 (Y): -1.897 ----- ----- -0.641 ----- -0.558 RESID 14 (A): -1.776 ----- ----- 0.870 ----- 0.643 RESID 15 (K): -1.795 ----- ----- -0.482 ----- -1.951 RESID 16 (S): 3.788 ----- ----- 0.040 ----- 0.313 RESID 17 (G): 2.302 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.752 ----- ----- -0.187 ----- 0.896 RESID 19 (A): 0.838 ----- ----- -0.456 ----- 0.687 RESID 20 (S): -0.921 ----- ----- 0.001 ----- 0.319 RESID 21 (C): 0.637 ----- ----- -1.795 ----- -0.660 RESID 22 (K): -0.853 ----- ----- -1.603 ----- 0.391 RESID 23 (K): 2.131 ----- ----- -0.998 ----- 1.070 RESID 24 (C): 0.096 ----- ----- 0.913 ----- -0.032 RESID 25 (S): 1.950 ----- ----- 0.810 ----- -0.193 RESID 26 (E): -1.676 ----- ----- -1.540 ----- 0.688 RESID 27 (S): 0.683 ----- ----- 0.059 ----- 0.061 RESID 28 (I): 3.070 ----- ----- -0.474 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.187 ----- 0.424 RESID 31 (D): 0.005 ----- ----- 1.097 ----- 0.214 RESID 32 (S): 1.063 ----- ----- 0.072 ----- 0.134 RESID 33 (L): -2.440 ----- ----- 0.373 ----- 0.094 RESID 34 (R): 0.118 ----- ----- -0.590 ----- 0.482 RESID 35 (M): -0.747 ----- ----- -1.388 ----- -0.140 RESID 36 (A): 1.443 ----- ----- -0.775 ----- 0.620 RESID 37 (I): -6.881 ----- ----- 0.444 ----- -0.172 RESID 38 (M): -3.560 ----- ----- -3.038 ----- -0.035 RESID 39 (V): 6.614 ----- ----- -0.564 ----- 0.701 RESID 40 (Q): -0.521 ----- ----- 0.642 ----- -0.403 RESID 42 (P): ----- ----- ----- -1.441 ----- ----- RESID 43 (M): -0.702 ----- ----- 0.120 ----- 0.270 RESID 44 (F): 1.193 ----- ----- -1.078 ----- 0.030 RESID 45 (D): -4.064 ----- ----- -1.962 ----- -0.156 RESID 46 (G): -0.077 ----- ----- -0.506 ----- -0.624 RESID 47 (K): -4.325 ----- ----- -0.271 ----- -0.151 RESID 48 (V): -7.093 ----- ----- -2.099 ----- 0.214 RESID 49 (P): ----- ----- ----- 0.204 ----- ----- RESID 50 (H): 1.196 ----- ----- -1.173 ----- 1.060 RESID 51 (W): -2.941 ----- ----- 0.319 ----- 0.585 RESID 52 (Y): -1.525 ----- ----- -1.303 ----- 0.100 RESID 53 (H): -1.909 ----- ----- 1.405 ----- 0.431 RESID 54 (F): -1.272 ----- ----- 0.967 ----- 0.204 RESID 55 (S): -5.968 ----- ----- -0.463 ----- 0.516 RESID 56 (C): -1.823 ----- ----- 0.532 ----- -1.291 RESID 57 (F): -3.910 ----- ----- -0.602 ----- -0.152 RESID 58 (W): 0.381 ----- ----- -1.551 ----- -1.056 RESID 59 (K): -1.327 ----- ----- -1.498 ----- -0.129 RESID 60 (V): -2.853 ----- ----- -0.306 ----- -0.250 RESID 61 (G): -0.853 ----- ----- 0.849 ----- 0.176 RESID 62 (H): -0.211 ----- ----- -0.618 ----- 0.257 RESID 63 (S): 0.092 ----- ----- -0.447 ----- -0.103 RESID 64 (I): 2.441 ----- ----- -0.837 ----- -0.015 RESID 65 (R): 0.403 ----- ----- 0.287 ----- 0.199 RESID 66 (H): -2.011 ----- ----- -0.846 ----- 1.014 RESID 67 (P): ----- ----- ----- -0.079 ----- ----- RESID 68 (D): -5.592 ----- ----- -1.405 ----- 0.181 RESID 69 (V): 1.168 ----- ----- -1.268 ----- -0.020 RESID 70 (E): -3.636 ----- ----- -0.264 ----- -0.045 RESID 71 (V): -1.866 ----- ----- -0.805 ----- -0.098 RESID 72 (D): 2.787 ----- ----- 0.508 ----- 0.068 RESID 73 (G): -0.545 ----- ----- -1.221 ----- -0.085 RESID 74 (F): -0.611 ----- ----- 0.485 ----- -0.056 RESID 75 (S): -3.536 ----- ----- -0.482 ----- -0.157 RESID 76 (E): -1.133 ----- ----- -0.313 ----- -0.128 RESID 77 (L): -1.680 ----- ----- -0.926 ----- -0.227 RESID 78 (R): -0.736 ----- ----- 0.360 ----- 0.193 RESID 79 (W): -0.168 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.331 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.966 ----- ----- -0.322 ----- -0.486 RESID 82 (Q): 2.151 ----- ----- 0.448 ----- 0.369 RESID 83 (Q): -3.899 ----- ----- -0.548 ----- -0.088 RESID 84 (K): -1.375 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.057 ----- ----- -0.603 ----- 0.287 RESID 86 (K): -2.256 ----- ----- 0.072 ----- 0.249 RESID 87 (K): -1.509 ----- ----- -1.146 ----- 0.345 RESID 88 (T): 0.080 ----- ----- 0.200 ----- -0.261 RESID 89 (A): 1.628 ----- ----- -0.174 ----- 0.193 RESID 90 (E): -2.382 ----- ----- -0.281 ----- 0.236 RESID 91 (A): -0.370 ----- ----- -0.471 ----- -0.497 RESID 92 (G): 0.800 ----- ----- -0.197 ----- -0.170 RESID 93 (G): -4.038 ----- ----- -1.043 ----- -0.494 RESID 94 (V): -1.866 ----- ----- -1.147 ----- -0.342 RESID 95 (T): 3.510 ----- ----- 0.187 ----- 0.673 RESID 96 (G): 1.208 ----- ----- -1.557 ----- -0.191 RESID 97 (K): 0.407 ----- ----- 0.674 ----- 0.451 RESID 98 (G): 0.117 ----- ----- -0.212 ----- 0.843 RESID 99 (Q): 0.575 ----- ----- -0.207 ----- 0.122 RESID 100 (D): -0.725 ----- ----- -0.099 ----- -0.332 RESID 101 (G): 1.132 ----- ----- -0.014 ----- 0.710 RESID 102 (I): 1.188 ----- ----- 0.515 ----- -0.469 RESID 103 (G): 2.764 ----- ----- 0.127 ----- 0.403 RESID 104 (S): 0.161 ----- ----- -0.149 ----- 0.279 RESID 105 (K): 0.343 ----- ----- 0.375 ----- 0.425 RESID 106 (A): -3.297 ----- ----- 0.713 ----- -0.176 RESID 107 (E): -1.966 ----- ----- 0.324 ----- -0.317 RESID 108 (K): -2.541 ----- ----- -0.387 ----- -0.071 RESID 109 (T): 2.585 ----- ----- 1.713 ----- -0.055 RESID 110 (L): 0.243 ----- ----- -0.787 ----- 0.677 RESID 111 (G): -1.242 ----- ----- 0.236 ----- -0.121 RESID 112 (D): -4.641 ----- ----- -0.467 ----- 0.354 RESID 113 (F): -2.416 ----- ----- -0.202 ----- -0.349 RESID 114 (A): -1.042 ----- ----- 0.156 ----- -0.419 RESID 115 (A): -4.035 ----- ----- -0.559 ----- 0.077 RESID 116 (E): -6.236 ----- ----- -0.596 ----- 0.346 RESID 117 (Y): -2.840 ----- ----- -0.353 ----- -0.505 RESID 118 (A): -1.763 ----- ----- 0.579 ----- 0.591 RESID 119 (K): -2.284 ----- ----- -0.503 ----- -1.990 RESID 120 (S): 3.883 ----- ----- -0.284 ----- 0.168 RESID 122 (R): -4.592 ----- ----- 0.152 ----- 1.112 RESID 123 (S): 3.776 ----- ----- -0.298 ----- 1.758 RESID 124 (T): 3.656 ----- ----- -0.155 ----- 0.790 RESID 125 (C): -0.080 ----- ----- -1.399 ----- -0.229 RESID 126 (K): 0.786 ----- ----- -1.357 ----- 0.634 RESID 127 (G): 4.148 ----- ----- -0.489 ----- 1.487 RESID 128 (C): 2.053 ----- ----- 0.769 ----- 0.408 RESID 129 (M): -0.136 ----- ----- -0.102 ----- -0.077 RESID 130 (E): -0.925 ----- ----- -1.171 ----- 0.824 RESID 131 (K): -3.280 ----- ----- -0.877 ----- 0.011 RESID 132 (I): -2.438 ----- ----- -0.530 ----- 0.149 RESID 133 (E): 1.743 ----- ----- 1.085 ----- 0.158 RESID 134 (K): -1.229 ----- ----- -0.134 ----- -0.324 RESID 135 (G): -1.332 ----- ----- -0.016 ----- 0.010 RESID 136 (Q): -2.690 ----- ----- -1.716 ----- -0.195 RESID 137 (V): -0.460 ----- ----- 0.489 ----- 0.123 RESID 138 (R): -3.112 ----- ----- -0.989 ----- 0.374 RESID 139 (L): -0.157 ----- ----- -0.723 ----- 0.176 RESID 140 (S): 3.100 ----- ----- -2.716 ----- 0.537 RESID 141 (K): -5.679 ----- ----- 0.521 ----- -0.297 RESID 142 (K): 1.034 ----- ----- -3.067 ----- -0.193 RESID 143 (M): -3.300 ----- ----- 0.160 ----- 0.019 RESID 144 (V): 0.290 ----- ----- 0.704 ----- -0.323 RESID 145 (D): 4.660 ----- ----- -0.528 ----- 1.186 RESID 146 (P): ----- -0.144 ----- -0.172 ----- ----- RESID 147 (E): -0.986 ----- ----- -1.009 ----- -0.005 RESID 148 (K): -1.392 ----- ----- -0.375 ----- 0.396 RESID 149 (P): ----- -0.145 ----- 0.309 ----- ----- RESID 150 (Q): 3.794 ----- ----- -0.660 ----- 0.958 RESID 151 (L): -0.028 ----- ----- -1.422 ----- -0.298 RESID 152 (G): -1.084 ----- ----- -0.481 ----- 0.036 RESID 153 (M): -0.553 ----- ----- 0.143 ----- -0.023 RESID 154 (I): -3.535 ----- ----- -0.293 ----- -0.622 RESID 155 (D): -9.658 ----- ----- 1.325 ----- -0.610 RESID 156 (R): -0.652 ----- ----- -0.345 ----- -0.343 RESID 157 (W): -3.521 ----- ----- 0.324 ----- 0.282 RESID 158 (Y): 0.049 ----- ----- -1.479 ----- 0.649 RESID 159 (H): -0.804 ----- ----- 1.872 ----- 1.264 RESID 160 (P): ----- -0.100 ----- 1.406 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.624 ----- 0.593 RESID 162 (C): 0.573 ----- ----- -0.136 ----- -1.034 RESID 163 (F): 2.820 ----- ----- -0.930 ----- 0.018 RESID 164 (V): -3.723 ----- ----- 0.072 ----- -0.123 RESID 165 (K): -1.246 ----- ----- -0.584 ----- -0.450 RESID 166 (N): -0.071 ----- ----- -0.040 ----- -0.244 RESID 167 (R): -0.944 ----- ----- 0.362 ----- -0.386 RESID 168 (E): -1.010 ----- ----- -0.398 ----- -0.130 RESID 169 (E): 2.221 ----- ----- 0.367 ----- -0.090 RESID 170 (L): -0.063 ----- ----- 0.130 ----- 0.058 RESID 171 (G): 0.223 ----- ----- -0.335 ----- 0.018 RESID 172 (F): 2.428 ----- ----- 1.687 ----- -0.054 RESID 173 (R): 1.544 ----- ----- -0.852 ----- -1.665 RESID 174 (P): ----- -0.331 ----- -0.087 ----- ----- RESID 175 (E): -4.446 ----- ----- -0.070 ----- 0.456 RESID 176 (Y): 2.909 ----- ----- -5.789 ----- 0.440 RESID 177 (S): -4.289 ----- ----- -0.636 ----- -1.497 RESID 178 (A): -2.443 ----- ----- -1.395 ----- -0.091 RESID 179 (S): -4.711 ----- ----- -0.876 ----- -0.765 RESID 180 (Q): -0.936 ----- ----- 0.189 ----- 0.341 RESID 181 (L): -1.961 ----- ----- -0.138 ----- 0.164 RESID 182 (K): 4.267 ----- ----- 0.718 ----- 0.366 RESID 183 (G): -0.990 ----- ----- -0.498 ----- 0.223 RESID 184 (F): -0.473 ----- ----- -0.399 ----- -0.022 RESID 185 (S): -6.887 ----- ----- -0.838 ----- -0.447 RESID 186 (L): -1.148 ----- ----- 0.251 ----- 0.013 RESID 187 (L): -1.275 ----- ----- 0.374 ----- -0.148 RESID 188 (A): -1.795 ----- ----- -0.395 ----- 0.352 RESID 189 (T): 1.156 ----- ----- -0.272 ----- 0.315 RESID 190 (E): -1.768 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.693 ----- ----- -0.294 ----- -0.636 RESID 192 (K): 0.818 ----- ----- 0.373 ----- 0.347 RESID 193 (E): -3.878 ----- ----- -0.863 ----- 0.076 RESID 194 (A): -0.704 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.846 ----- ----- -0.588 ----- 0.358 RESID 196 (K): -0.344 ----- ----- -0.157 ----- 0.262 RESID 197 (K): -2.183 ----- ----- -0.862 ----- -0.577 RESID 198 (Q): 0.048 ----- ----- 0.129 ----- -0.279 RESID 199 (L): -4.203 ----- ----- -0.592 ----- -0.206 RESID 200 (P): ----- ----- ----- -0.915 ----- ----- RESID 201 (G): 1.604 ----- ----- -1.859 ----- 0.182 RESID 202 (V): 1.282 ----- ----- -1.815 ----- 0.120 RESID 203 (K): 7.355 ----- ----- -2.088 ----- 0.684 RESID 204 (S): 2.298 ----- ----- -0.668 ----- -0.130 RESID 205 (E): 4.812 ----- ----- 0.888 ----- 0.142 RESID 206 (G): 1.050 ----- ----- -0.693 ----- -0.125 RESID 207 (K): 1.846 ----- ----- 0.110 ----- 0.391 RESID 208 (R): 2.003 ----- ----- -1.451 ----- -0.191 RESID 209 (K): 4.358 ----- ----- -1.520 ----- 0.109 RESID 210 (G): 2.369 ----- ----- 0.426 ----- 0.477 RESID 211 (D): -3.046 ----- ----- -0.224 ----- 0.015 RESID 212 (E): -0.285 ----- ----- -0.645 ----- -0.049 RESID 213 (V): 2.840 ----- ----- -0.033 ----- 0.266 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 199 Average Difference: 0.625 +/- 2.664 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 4 Average Difference: 0.180 +/- 0.103 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 209 Average Difference: 0.375 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 199 Average Difference: -0.061 +/- 0.526 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.430 -0.381 RESID 4 (S): N 117.200 117.200 120.963 -3.763 RESID 4 (S): CA 58.033 58.033 58.524 -0.491 RESID 4 (S): H 8.517 8.517 8.568 -0.051 RESID 5 (S): N 117.200 117.200 117.087 0.113 RESID 5 (S): CA 57.862 57.862 58.488 -0.626 RESID 5 (S): H 8.360 8.360 8.255 0.105 RESID 6 (D): N 122.367 122.367 122.804 -0.437 RESID 6 (D): CA 53.834 53.834 54.296 -0.462 RESID 6 (D): H 8.319 8.319 8.595 -0.276 RESID 7 (K): N 120.499 120.499 118.943 1.556 RESID 7 (K): CA 55.812 55.812 56.583 -0.771 RESID 7 (K): H 8.147 8.147 7.687 0.460 RESID 8 (L): N 123.053 123.053 120.794 2.259 RESID 8 (L): CA 55.461 55.461 54.703 0.758 RESID 8 (L): H 8.763 8.763 8.777 -0.014 RESID 9 (Y): N 110.539 110.539 116.678 -6.139 RESID 9 (Y): CA 53.925 53.925 56.507 -2.582 RESID 9 (Y): H 6.704 6.704 7.463 -0.759 RESID 10 (R): N 120.781 120.781 120.546 0.235 RESID 10 (R): CA 54.084 54.084 54.786 -0.702 RESID 10 (R): H 8.290 8.290 8.877 -0.587 RESID 11 (V): N 122.794 122.794 124.670 -1.876 RESID 11 (V): CA 58.094 58.094 59.657 -1.562 RESID 11 (V): H 8.878 8.878 8.792 0.086 RESID 12 (E): N 119.267 119.267 124.213 -4.946 RESID 12 (E): CA 54.241 54.241 54.771 -0.530 RESID 12 (E): H 8.395 8.395 8.379 0.016 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.448 -0.636 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.349 -1.767 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.666 -0.480 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.683 2.295 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.282 -0.102 RESID 18 (R): H 8.473 8.473 7.569 0.904 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.215 -0.511 RESID 19 (A): H 8.773 8.773 8.064 0.709 RESID 20 (S): N 116.692 116.692 117.975 -1.283 RESID 20 (S): CA 56.681 56.681 56.592 0.089 RESID 20 (S): H 8.589 8.589 8.293 0.296 RESID 21 (C): N 125.273 125.273 125.208 0.065 RESID 21 (C): CA 57.694 57.694 59.447 -1.753 RESID 21 (C): H 8.043 8.043 8.707 -0.664 RESID 22 (K): N 128.187 128.187 129.177 -0.990 RESID 22 (K): CA 55.880 55.880 57.557 -1.677 RESID 22 (K): H 8.556 8.556 8.109 0.447 RESID 23 (K): N 121.212 121.212 119.097 2.115 RESID 23 (K): CA 57.076 57.076 58.031 -0.955 RESID 23 (K): H 8.954 8.954 7.837 1.117 RESID 24 (C): N 116.990 116.990 116.874 0.116 RESID 24 (C): CA 58.788 58.788 57.839 0.949 RESID 24 (C): H 8.159 8.159 8.119 0.040 RESID 25 (S): N 116.069 116.069 113.924 2.145 RESID 25 (S): CA 61.034 61.034 60.203 0.831 RESID 25 (S): H 8.079 8.079 8.245 -0.166 RESID 26 (E): N 120.600 120.600 122.465 -1.865 RESID 26 (E): CA 55.136 55.136 56.760 -1.624 RESID 26 (E): H 8.249 8.249 7.546 0.703 RESID 27 (S): N 116.320 116.320 115.778 0.542 RESID 27 (S): CA 58.834 58.834 58.776 0.058 RESID 27 (S): H 8.712 8.712 8.648 0.064 RESID 28 (I): N 126.595 126.595 123.533 3.062 RESID 28 (I): CA 58.173 58.173 58.653 -0.480 RESID 28 (I): H 8.420 8.420 9.034 -0.614 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.400 1.663 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.286 0.426 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.672 1.074 RESID 32 (S): CA 58.427 58.427 58.349 0.078 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.528 -2.431 RESID 33 (L): CA 55.794 55.794 55.417 0.377 RESID 33 (L): H 8.808 8.808 8.709 0.099 RESID 34 (R): N 124.588 124.588 124.463 0.125 RESID 34 (R): CA 53.495 53.495 54.078 -0.583 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.336 -0.729 RESID 35 (M): CA 53.003 53.003 54.398 -1.395 RESID 35 (M): H 8.521 8.521 8.644 -0.123 RESID 36 (A): N 123.494 123.494 122.111 1.383 RESID 36 (A): CA 49.299 49.299 50.139 -0.840 RESID 36 (A): H 9.440 9.440 8.867 0.573 RESID 37 (I): N 116.136 116.136 122.328 -6.192 RESID 37 (I): CA 59.805 59.805 59.690 0.116 RESID 37 (I): H 7.849 7.849 8.167 -0.318 RESID 38 (M): N 125.094 125.094 128.946 -3.852 RESID 38 (M): CA 52.292 52.292 56.843 -4.551 RESID 38 (M): H 8.242 8.242 8.428 -0.186 RESID 39 (V): N 121.400 121.400 115.697 5.703 RESID 39 (V): CA 59.383 59.383 60.140 -0.757 RESID 39 (V): H 8.523 8.523 8.012 0.511 RESID 40 (Q): N 123.935 123.935 125.207 -1.272 RESID 40 (Q): CA 55.578 55.578 55.846 -0.268 RESID 40 (Q): H 8.402 8.402 8.690 -0.288 RESID 42 (P): CA 62.881 62.881 64.203 -1.322 RESID 43 (M): N 116.094 116.094 117.004 -0.910 RESID 43 (M): CA 55.596 55.596 56.215 -0.619 RESID 43 (M): H 8.014 8.014 7.815 0.199 RESID 44 (F): N 115.285 115.285 114.130 1.155 RESID 44 (F): CA 54.826 54.826 55.826 -1.000 RESID 44 (F): H 7.038 7.038 7.069 -0.031 RESID 45 (D): N 118.794 118.794 122.597 -3.803 RESID 45 (D): CA 53.162 53.162 54.984 -1.822 RESID 45 (D): H 8.373 8.373 8.652 -0.279 RESID 46 (G): N 110.990 110.990 109.637 1.353 RESID 46 (G): CA 44.234 44.234 44.995 -0.761 RESID 46 (G): H 7.382 7.382 8.188 -0.806 RESID 47 (K): N 116.894 116.894 121.847 -4.953 RESID 47 (K): CA 54.030 54.030 55.516 -1.486 RESID 47 (K): H 8.049 8.049 8.301 -0.252 RESID 48 (V): N 116.436 116.436 124.493 -8.057 RESID 48 (V): CA 56.703 56.703 58.154 -1.451 RESID 48 (V): H 8.920 8.920 8.765 0.155 RESID 49 (P): CA 61.596 61.596 61.371 0.225 RESID 50 (H): N 124.294 124.294 123.106 1.188 RESID 50 (H): CA 53.907 53.907 55.111 -1.204 RESID 50 (H): H 8.678 8.678 7.646 1.032 RESID 51 (W): N 121.479 121.479 124.419 -2.940 RESID 51 (W): CA 57.129 57.129 56.798 0.331 RESID 51 (W): H 8.756 8.756 8.166 0.590 RESID 52 (Y): N 114.163 114.163 115.609 -1.446 RESID 52 (Y): CA 56.066 56.066 57.346 -1.280 RESID 52 (Y): H 9.313 9.313 9.175 0.138 RESID 53 (H): N 118.763 118.763 120.667 -1.904 RESID 53 (H): CA 59.604 59.604 58.136 1.468 RESID 53 (H): H 8.838 8.838 8.388 0.450 RESID 54 (F): N 123.038 123.038 124.303 -1.265 RESID 54 (F): CA 63.458 63.458 62.468 0.990 RESID 54 (F): H 8.501 8.501 8.282 0.219 RESID 55 (S): N 108.978 108.978 114.945 -5.967 RESID 55 (S): CA 61.219 61.219 61.666 -0.447 RESID 55 (S): H 9.170 9.170 8.638 0.532 RESID 56 (C): N 119.739 119.739 121.552 -1.813 RESID 56 (C): CA 62.790 62.790 62.234 0.555 RESID 56 (C): H 7.016 7.016 8.283 -1.267 RESID 57 (F): N 117.761 117.761 121.791 -4.030 RESID 57 (F): CA 60.929 60.929 61.661 -0.732 RESID 57 (F): H 8.017 8.017 8.068 -0.051 RESID 58 (W): N 114.702 114.702 114.055 0.647 RESID 58 (W): CA 56.453 56.453 57.948 -1.495 RESID 58 (W): H 6.496 6.496 7.469 -0.973 RESID 59 (K): N 117.393 117.393 118.456 -1.063 RESID 59 (K): CA 56.514 56.514 57.693 -1.179 RESID 59 (K): H 7.539 7.539 7.508 0.031 RESID 60 (V): N 114.682 114.682 118.214 -3.532 RESID 60 (V): CA 62.105 62.105 62.479 -0.374 RESID 60 (V): H 7.072 7.072 7.402 -0.330 RESID 61 (G): N 105.827 105.827 106.753 -0.926 RESID 61 (G): CA 45.394 45.394 44.734 0.660 RESID 61 (G): H 7.428 7.428 7.490 -0.062 RESID 62 (H): N 119.294 119.294 119.977 -0.683 RESID 62 (H): CA 55.540 55.540 56.655 -1.115 RESID 62 (H): H 7.560 7.560 7.743 -0.183 RESID 63 (S): N 116.800 116.800 118.713 -1.913 RESID 63 (S): CA 57.052 57.052 57.551 -0.499 RESID 63 (S): H 8.374 8.374 8.299 0.075 RESID 64 (I): N 125.724 125.724 122.055 3.669 RESID 64 (I): CA 60.192 60.192 60.094 0.098 RESID 64 (I): H 8.765 8.765 8.738 0.027 RESID 65 (R): N 126.352 126.352 125.967 0.385 RESID 65 (R): CA 56.787 56.787 57.406 -0.619 RESID 65 (R): H 8.989 8.989 8.419 0.570 RESID 66 (H): N 115.852 115.852 117.276 -1.424 RESID 66 (H): CA 51.801 51.801 52.805 -1.004 RESID 66 (H): H 8.828 8.828 7.817 1.011 RESID 67 (P): CA 65.218 65.218 65.308 -0.090 RESID 68 (D): N 110.757 110.757 116.355 -5.598 RESID 68 (D): CA 54.924 54.924 56.336 -1.412 RESID 68 (D): H 8.534 8.534 8.359 0.175 RESID 69 (V): N 114.622 114.622 113.258 1.364 RESID 69 (V): CA 62.228 62.228 63.612 -1.384 RESID 69 (V): H 7.165 7.165 7.211 -0.046 RESID 70 (E): N 115.759 115.759 119.626 -3.867 RESID 70 (E): CA 57.436 57.436 57.867 -0.431 RESID 70 (E): H 7.841 7.841 7.956 -0.115 RESID 71 (V): N 117.015 117.015 118.867 -1.852 RESID 71 (V): CA 60.245 60.245 61.065 -0.820 RESID 71 (V): H 7.807 7.807 7.915 -0.108 RESID 72 (D): N 131.432 131.432 128.519 2.913 RESID 72 (D): CA 55.707 55.707 55.242 0.465 RESID 72 (D): H 9.015 9.015 8.977 0.038 RESID 73 (G): N 112.946 112.946 113.510 -0.564 RESID 73 (G): CA 44.920 44.920 46.144 -1.224 RESID 73 (G): H 8.675 8.675 8.766 -0.091 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.715 0.478 RESID 74 (F): H 7.634 7.634 7.697 -0.063 RESID 75 (S): N 109.154 109.154 112.687 -3.533 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.846 -0.160 RESID 76 (E): N 118.000 118.000 119.141 -1.141 RESID 76 (E): CA 55.987 55.987 56.299 -0.312 RESID 76 (E): H 7.404 7.404 7.535 -0.131 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.739 -0.733 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.424 0.194 RESID 79 (W): N 124.564 124.564 124.725 -0.161 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.645 -3.902 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 118.958 -1.436 RESID 87 (K): CA 58.507 58.507 59.772 -1.265 RESID 87 (K): H 8.643 8.643 8.316 0.327 RESID 88 (T): N 116.017 116.017 116.657 -0.640 RESID 88 (T): CA 66.081 66.081 66.108 -0.027 RESID 88 (T): H 7.837 7.837 8.189 -0.352 RESID 89 (A): N 123.210 123.210 123.048 0.162 RESID 89 (A): CA 54.197 54.197 54.837 -0.640 RESID 89 (A): H 7.830 7.830 7.873 -0.043 RESID 90 (E): N 116.765 116.765 118.498 -1.733 RESID 90 (E): CA 57.866 57.866 58.668 -0.802 RESID 90 (E): H 7.712 7.712 7.442 0.270 RESID 91 (A): N 120.568 120.568 120.029 0.539 RESID 91 (A): CA 52.512 52.512 52.831 -0.319 RESID 91 (A): H 7.473 7.473 7.829 -0.356 RESID 92 (G): N 106.372 106.372 105.889 0.483 RESID 92 (G): CA 45.200 45.200 44.850 0.350 RESID 92 (G): H 7.896 7.896 7.019 0.877 RESID 93 (G): N 106.355 106.355 108.827 -2.472 RESID 93 (G): CA 44.404 44.404 44.687 -0.283 RESID 93 (G): H 7.772 7.772 8.343 -0.571 RESID 94 (V): N 118.147 118.147 119.688 -1.541 RESID 94 (V): CA 61.921 61.921 63.591 -1.670 RESID 94 (V): H 7.838 7.838 8.042 -0.204 RESID 95 (T): N 116.905 116.905 121.247 -4.342 RESID 95 (T): CA 61.544 61.544 61.754 -0.210 RESID 95 (T): H 8.147 8.147 8.733 -0.586 RESID 96 (G): N 110.815 110.815 108.680 2.135 RESID 96 (G): CA 44.858 44.858 45.280 -0.422 RESID 96 (G): H 8.318 8.318 7.696 0.622 RESID 97 (K): N 120.781 120.781 120.727 0.054 RESID 97 (K): CA 55.966 55.966 57.558 -1.592 RESID 97 (K): H 8.245 8.245 8.190 0.055 RESID 98 (G): N 109.911 109.911 108.263 1.648 RESID 98 (G): CA 45.016 45.016 45.110 -0.094 RESID 98 (G): H 8.485 8.485 8.458 0.027 RESID 99 (Q): N 119.745 119.745 121.729 -1.984 RESID 99 (Q): CA 55.478 55.478 56.472 -0.994 RESID 99 (Q): H 8.291 8.291 8.523 -0.232 RESID 100 (D): N 120.767 120.767 125.923 -5.156 RESID 100 (D): CA 54.258 54.258 53.372 0.886 RESID 100 (D): H 8.372 8.372 8.246 0.126 RESID 101 (G): N 108.642 108.642 107.608 1.034 RESID 101 (G): CA 45.087 45.087 44.683 0.404 RESID 101 (G): H 8.273 8.273 7.555 0.718 RESID 102 (I): N 119.653 119.653 121.417 -1.764 RESID 102 (I): CA 61.114 61.114 60.927 0.187 RESID 102 (I): H 7.990 7.990 8.458 -0.468 RESID 103 (G): N 112.288 112.288 111.129 1.159 RESID 103 (G): CA 44.990 44.990 44.979 0.011 RESID 103 (G): H 8.517 8.517 8.306 0.211 RESID 104 (S): N 115.552 115.552 114.672 0.880 RESID 104 (S): CA 58.120 58.120 59.088 -0.968 RESID 104 (S): H 8.163 8.163 8.375 -0.212 RESID 105 (K): N 122.601 122.601 119.864 2.737 RESID 105 (K): CA 56.058 56.058 57.069 -1.011 RESID 105 (K): H 8.337 8.337 8.354 -0.017 RESID 106 (A): N 124.219 124.219 120.794 3.425 RESID 106 (A): CA 52.213 52.213 51.391 0.822 RESID 106 (A): H 8.153 8.153 8.073 0.080 RESID 107 (E): N 119.472 119.472 121.017 -1.545 RESID 107 (E): CA 55.794 55.794 58.026 -2.232 RESID 107 (E): H 8.239 8.239 8.479 -0.240 RESID 108 (K): N 123.677 123.677 118.275 5.402 RESID 108 (K): CA 56.383 56.383 55.670 0.712 RESID 108 (K): H 8.605 8.605 8.166 0.439 RESID 109 (T): N 115.958 115.958 114.111 1.847 RESID 109 (T): CA 62.041 62.041 62.696 -0.655 RESID 109 (T): H 8.021 8.021 8.081 -0.060 RESID 110 (L): N 127.056 127.056 127.181 -0.125 RESID 110 (L): CA 54.258 54.258 55.124 -0.866 RESID 110 (L): H 8.920 8.920 8.262 0.658 RESID 111 (G): N 106.863 106.863 108.218 -1.355 RESID 111 (G): CA 45.622 45.622 45.102 0.520 RESID 111 (G): H 8.418 8.418 8.601 -0.183 RESID 112 (D): N 115.365 115.365 118.779 -3.414 RESID 112 (D): CA 53.565 53.565 54.118 -0.553 RESID 112 (D): H 8.680 8.680 8.180 0.500 RESID 113 (F): N 115.749 115.749 118.177 -2.428 RESID 113 (F): CA 56.112 56.112 56.301 -0.189 RESID 113 (F): H 7.232 7.232 7.572 -0.340 RESID 114 (A): N 123.603 123.603 124.548 -0.945 RESID 114 (A): CA 50.537 50.537 50.397 0.140 RESID 114 (A): H 8.392 8.392 8.803 -0.411 RESID 115 (A): N 118.473 118.473 122.511 -4.038 RESID 115 (A): CA 50.203 50.203 50.761 -0.559 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.083 -6.236 RESID 116 (E): CA 54.311 54.311 54.911 -0.600 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.130 -2.831 RESID 117 (Y): CA 57.752 57.752 58.097 -0.345 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.339 -1.753 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.650 -1.991 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.381 0.151 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.740 3.654 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.567 -0.065 RESID 125 (C): CA 57.197 57.197 58.589 -1.392 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.609 0.785 RESID 126 (K): CA 55.136 55.136 56.492 -1.356 RESID 126 (K): H 8.638 8.638 8.008 0.630 RESID 127 (G): N 111.594 111.594 107.451 4.143 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.664 1.490 RESID 128 (C): N 119.591 119.591 117.535 2.056 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.438 -0.142 RESID 129 (M): CA 56.505 56.505 56.610 -0.105 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.977 -0.914 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.739 -3.267 RESID 131 (K): CA 56.014 56.014 56.881 -0.867 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.675 -2.434 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.193 1.737 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.446 -1.235 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.876 -2.677 RESID 136 (Q): CA 54.504 54.504 56.213 -1.709 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.092 -0.456 RESID 137 (V): CA 64.089 64.089 63.606 0.483 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.595 -3.125 RESID 138 (R): CA 53.214 53.214 54.198 -0.984 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.757 -0.142 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.661 3.105 RESID 140 (S): CA 54.504 54.504 57.207 -2.703 RESID 140 (S): H 9.278 9.278 8.734 0.544 RESID 141 (K): N 118.714 118.714 124.459 -5.745 RESID 141 (K): CA 54.680 54.680 54.193 0.487 RESID 141 (K): H 7.840 7.840 8.123 -0.283 RESID 142 (K): N 126.494 126.494 125.596 0.898 RESID 142 (K): CA 54.522 54.522 57.513 -2.991 RESID 142 (K): H 8.063 8.063 8.212 -0.149 RESID 143 (M): N 119.894 119.894 123.865 -3.971 RESID 143 (M): CA 54.675 54.675 54.561 0.114 RESID 143 (M): H 8.804 8.804 8.639 0.165 RESID 144 (V): N 122.028 122.028 122.244 -0.216 RESID 144 (V): CA 61.645 61.645 61.146 0.499 RESID 144 (V): H 8.193 8.193 8.560 -0.367 RESID 145 (D): N 131.694 131.694 127.714 3.980 RESID 145 (D): CA 50.326 50.326 51.949 -1.623 RESID 145 (D): H 9.811 9.811 8.739 1.072 RESID 146 (P): HA 4.108 4.108 4.217 -0.109 RESID 146 (P): CA 64.107 64.107 64.487 -0.380 RESID 147 (E): N 115.294 115.294 115.572 -0.278 RESID 147 (E): CA 56.541 56.541 57.175 -0.634 RESID 147 (E): H 8.320 8.320 8.485 -0.165 RESID 148 (K): N 117.929 117.929 120.854 -2.925 RESID 148 (K): CA 53.097 53.097 53.662 -0.565 RESID 148 (K): H 7.660 7.660 7.307 0.353 RESID 149 (P): HA 4.233 4.233 4.310 -0.077 RESID 149 (P): CA 64.886 64.886 64.713 0.173 RESID 150 (Q): N 119.531 119.531 116.045 3.486 RESID 150 (Q): CA 56.883 56.883 57.690 -0.807 RESID 150 (Q): H 9.378 9.378 8.358 1.020 RESID 151 (L): N 117.441 117.441 118.366 -0.925 RESID 151 (L): CA 54.333 54.333 55.625 -1.292 RESID 151 (L): H 7.142 7.142 7.393 -0.251 RESID 152 (G): N 103.991 103.991 105.380 -1.389 RESID 152 (G): CA 44.272 44.272 44.678 -0.406 RESID 152 (G): H 7.441 7.441 7.412 0.029 RESID 153 (M): N 120.094 120.094 120.842 -0.748 RESID 153 (M): CA 55.456 55.456 56.086 -0.630 RESID 153 (M): H 8.224 8.224 8.210 0.014 RESID 154 (I): N 121.419 121.419 125.039 -3.620 RESID 154 (I): CA 58.867 58.867 59.144 -0.277 RESID 154 (I): H 8.168 8.168 8.795 -0.627 RESID 155 (D): N 118.739 118.739 128.256 -9.517 RESID 155 (D): CA 55.803 55.803 54.536 1.267 RESID 155 (D): H 7.966 7.966 8.587 -0.621 RESID 156 (R): N 123.603 123.603 124.295 -0.692 RESID 156 (R): CA 54.689 54.689 55.024 -0.335 RESID 156 (R): H 7.803 7.803 8.144 -0.341 RESID 157 (W): N 122.394 122.394 125.912 -3.518 RESID 157 (W): CA 56.769 56.769 56.436 0.333 RESID 157 (W): H 8.527 8.527 8.241 0.286 RESID 158 (Y): N 114.400 114.400 114.342 0.058 RESID 158 (Y): CA 56.389 56.389 57.868 -1.479 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.422 -0.819 RESID 159 (H): CA 57.330 57.330 55.449 1.881 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.739 -5.464 RESID 161 (G): CA 46.543 46.543 47.167 -0.624 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.294 -0.128 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.018 2.817 RESID 163 (F): CA 60.820 60.820 61.748 -0.928 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.587 -3.729 RESID 164 (V): CA 66.673 66.673 66.600 0.073 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.717 -1.244 RESID 165 (K): CA 58.727 58.727 59.309 -0.583 RESID 165 (K): H 7.511 7.511 7.960 -0.449 RESID 166 (N): N 115.649 115.649 115.723 -0.074 RESID 166 (N): CA 52.635 52.635 52.680 -0.045 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.083 -0.938 RESID 167 (R): CA 60.481 60.481 60.117 0.364 RESID 167 (R): H 7.119 7.119 7.506 -0.387 RESID 168 (E): N 118.509 118.509 119.517 -1.008 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.553 -0.129 RESID 169 (E): N 122.739 122.739 119.904 2.835 RESID 169 (E): CA 58.892 58.892 58.478 0.414 RESID 169 (E): H 8.395 8.395 8.337 0.058 RESID 170 (L): N 115.955 115.955 116.853 -0.898 RESID 170 (L): CA 54.925 54.925 54.814 0.111 RESID 170 (L): H 7.761 7.761 7.699 0.062 RESID 171 (G): N 106.618 106.618 105.596 1.022 RESID 171 (G): CA 45.188 45.188 45.584 -0.396 RESID 171 (G): H 7.734 7.734 7.589 0.145 RESID 172 (F): N 123.738 123.738 121.305 2.433 RESID 172 (F): CA 57.734 57.734 56.057 1.677 RESID 172 (F): H 8.125 8.125 8.175 -0.050 RESID 173 (R): N 126.794 126.794 125.253 1.541 RESID 173 (R): CA 55.154 55.154 55.994 -0.840 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.243 -0.080 RESID 175 (E): N 112.619 112.619 117.104 -4.485 RESID 175 (E): CA 56.944 56.944 57.027 -0.083 RESID 175 (E): H 8.966 8.966 8.525 0.441 RESID 176 (Y): N 122.386 122.386 119.475 2.911 RESID 176 (Y): CA 52.993 52.993 58.787 -5.794 RESID 176 (Y): H 7.514 7.514 7.074 0.440 RESID 177 (S): N 112.252 112.252 116.559 -4.307 RESID 177 (S): CA 55.415 55.415 56.050 -0.635 RESID 177 (S): H 8.126 8.126 9.624 -1.498 RESID 178 (A): N 121.897 121.897 124.338 -2.441 RESID 178 (A): CA 53.959 53.959 55.356 -1.397 RESID 178 (A): H 8.449 8.449 8.543 -0.094 RESID 179 (S): N 106.363 106.363 111.304 -4.941 RESID 179 (S): CA 58.892 58.892 59.962 -1.070 RESID 179 (S): H 7.450 7.450 8.201 -0.751 RESID 180 (Q): N 118.340 118.340 119.595 -1.255 RESID 180 (Q): CA 55.953 55.953 55.467 0.486 RESID 180 (Q): H 7.598 7.598 7.324 0.274 RESID 181 (L): N 119.508 119.508 121.462 -1.954 RESID 181 (L): CA 55.136 55.136 55.257 -0.121 RESID 181 (L): H 7.652 7.652 7.491 0.161 RESID 182 (K): N 128.519 128.519 125.106 3.413 RESID 182 (K): CA 58.640 58.640 58.047 0.593 RESID 182 (K): H 9.088 9.088 8.715 0.373 RESID 183 (G): N 113.965 113.965 114.940 -0.975 RESID 183 (G): CA 44.902 44.902 45.404 -0.502 RESID 183 (G): H 8.929 8.929 8.703 0.226 RESID 184 (F): N 122.827 122.827 123.298 -0.471 RESID 184 (F): CA 61.614 61.614 62.016 -0.402 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.546 -6.893 RESID 185 (S): CA 60.578 60.578 61.422 -0.844 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.981 -1.143 RESID 186 (L): CA 54.698 54.698 54.438 0.261 RESID 186 (L): H 7.401 7.401 7.389 0.012 RESID 187 (L): N 118.799 118.799 120.090 -1.291 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.061 -1.809 RESID 188 (A): CA 51.748 51.748 52.147 -0.398 RESID 188 (A): H 8.753 8.753 8.398 0.355 RESID 189 (T): N 118.939 118.939 117.789 1.150 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.258 -1.773 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.952 -0.712 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.854 -0.845 RESID 195 (L): CA 57.254 57.254 57.845 -0.591 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.252 -0.333 RESID 196 (K): CA 59.454 59.454 59.606 -0.152 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.991 -3.693 RESID 197 (K): CA 58.085 58.085 59.012 -0.927 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.171 -1.345 RESID 198 (Q): CA 57.281 57.281 57.249 0.032 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.460 -4.632 RESID 199 (L): CA 51.380 51.380 52.101 -0.721 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 64.328 -0.801 RESID 201 (G): N 108.409 108.409 107.805 0.604 RESID 201 (G): CA 44.297 44.297 45.551 -1.254 RESID 201 (G): H 8.370 8.370 8.399 -0.029 RESID 202 (V): N 120.044 120.044 123.270 -3.226 RESID 202 (V): CA 61.298 61.298 62.246 -0.948 RESID 202 (V): H 8.050 8.050 7.985 0.065 RESID 203 (K): N 124.891 124.891 125.811 -0.920 RESID 203 (K): CA 55.636 55.636 55.533 0.103 RESID 203 (K): H 8.350 8.350 8.486 -0.136 RESID 204 (S): N 117.895 117.895 114.602 3.293 RESID 204 (S): CA 57.849 57.849 57.684 0.165 RESID 204 (S): H 8.375 8.375 8.110 0.265 RESID 205 (E): N 123.136 123.136 122.576 0.560 RESID 205 (E): CA 56.237 56.237 56.290 -0.053 RESID 205 (E): H 8.516 8.516 8.425 0.091 RESID 206 (G): N 109.546 109.546 110.475 -0.929 RESID 206 (G): CA 44.867 44.867 44.729 0.138 RESID 206 (G): H 8.378 8.378 8.178 0.200 RESID 207 (K): N 120.795 120.795 121.576 -0.781 RESID 207 (K): CA 55.675 55.675 55.874 -0.199 RESID 207 (K): H 8.120 8.120 8.416 -0.296 RESID 208 (R): N 122.719 122.719 123.109 -0.390 RESID 208 (R): CA 55.610 55.610 56.163 -0.552 RESID 208 (R): H 8.403 8.403 8.850 -0.447 RESID 209 (K): N 122.771 122.771 118.481 4.290 RESID 209 (K): CA 56.294 56.294 56.428 -0.134 RESID 209 (K): H 8.344 8.344 7.912 0.432 RESID 210 (G): N 110.488 110.488 111.525 -1.037 RESID 210 (G): CA 45.060 45.060 44.722 0.338 RESID 210 (G): H 8.587 8.587 8.738 -0.151 RESID 211 (D): N 120.011 120.011 121.137 -1.126 RESID 211 (D): CA 53.933 53.933 53.679 0.254 RESID 211 (D): H 8.192 8.192 8.460 -0.268 RESID 212 (E): N 120.328 120.328 120.815 -0.487 RESID 212 (E): CA 56.435 56.435 55.196 1.239 RESID 212 (E): H 8.386 8.386 8.395 -0.009 RESID 213 (V): N 119.504 119.504 121.680 -2.176 RESID 213 (V): CA 61.539 61.539 62.279 -0.740 RESID 213 (V): H 8.070 8.070 8.327 -0.257 N HA C CA CB H RESID 4 (S): -3.763 ----- ----- -0.491 ----- -0.051 RESID 5 (S): 0.113 ----- ----- -0.626 ----- 0.105 RESID 6 (D): -0.437 ----- ----- -0.462 ----- -0.276 RESID 7 (K): 1.556 ----- ----- -0.771 ----- 0.460 RESID 8 (L): 2.259 ----- ----- 0.758 ----- -0.014 RESID 9 (Y): -6.139 ----- ----- -2.582 ----- -0.759 RESID 10 (R): 0.235 ----- ----- -0.702 ----- -0.587 RESID 11 (V): -1.876 ----- ----- -1.562 ----- 0.086 RESID 12 (E): -4.946 ----- ----- -0.530 ----- 0.016 RESID 13 (Y): -1.897 ----- ----- -0.636 ----- -0.564 RESID 14 (A): -1.767 ----- ----- 0.871 ----- 0.645 RESID 15 (K): -1.795 ----- ----- -0.480 ----- -1.952 RESID 16 (S): 3.786 ----- ----- 0.039 ----- 0.312 RESID 17 (G): 2.295 ----- ----- 0.113 ----- 0.427 RESID 18 (R): -4.664 ----- ----- -0.102 ----- 0.904 RESID 19 (A): 0.962 ----- ----- -0.511 ----- 0.709 RESID 20 (S): -1.283 ----- ----- 0.089 ----- 0.296 RESID 21 (C): 0.065 ----- ----- -1.753 ----- -0.664 RESID 22 (K): -0.990 ----- ----- -1.677 ----- 0.447 RESID 23 (K): 2.115 ----- ----- -0.955 ----- 1.117 RESID 24 (C): 0.116 ----- ----- 0.949 ----- 0.040 RESID 25 (S): 2.145 ----- ----- 0.831 ----- -0.166 RESID 26 (E): -1.865 ----- ----- -1.624 ----- 0.703 RESID 27 (S): 0.542 ----- ----- 0.058 ----- 0.064 RESID 28 (I): 3.062 ----- ----- -0.480 ----- -0.614 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.663 ----- ----- -0.185 ----- 0.426 RESID 31 (D): 0.000 ----- ----- 1.101 ----- 0.217 RESID 32 (S): 1.074 ----- ----- 0.078 ----- 0.137 RESID 33 (L): -2.431 ----- ----- 0.377 ----- 0.099 RESID 34 (R): 0.125 ----- ----- -0.583 ----- 0.483 RESID 35 (M): -0.729 ----- ----- -1.395 ----- -0.123 RESID 36 (A): 1.383 ----- ----- -0.840 ----- 0.573 RESID 37 (I): -6.192 ----- ----- 0.116 ----- -0.318 RESID 38 (M): -3.852 ----- ----- -4.551 ----- -0.186 RESID 39 (V): 5.703 ----- ----- -0.757 ----- 0.511 RESID 40 (Q): -1.272 ----- ----- -0.268 ----- -0.288 RESID 42 (P): ----- ----- ----- -1.322 ----- ----- RESID 43 (M): -0.910 ----- ----- -0.619 ----- 0.199 RESID 44 (F): 1.155 ----- ----- -1.000 ----- -0.031 RESID 45 (D): -3.803 ----- ----- -1.822 ----- -0.279 RESID 46 (G): 1.353 ----- ----- -0.761 ----- -0.806 RESID 47 (K): -4.953 ----- ----- -1.486 ----- -0.252 RESID 48 (V): -8.057 ----- ----- -1.451 ----- 0.155 RESID 49 (P): ----- ----- ----- 0.225 ----- ----- RESID 50 (H): 1.188 ----- ----- -1.204 ----- 1.032 RESID 51 (W): -2.940 ----- ----- 0.331 ----- 0.590 RESID 52 (Y): -1.446 ----- ----- -1.280 ----- 0.138 RESID 53 (H): -1.904 ----- ----- 1.468 ----- 0.450 RESID 54 (F): -1.265 ----- ----- 0.990 ----- 0.219 RESID 55 (S): -5.967 ----- ----- -0.447 ----- 0.532 RESID 56 (C): -1.813 ----- ----- 0.555 ----- -1.267 RESID 57 (F): -4.030 ----- ----- -0.732 ----- -0.051 RESID 58 (W): 0.647 ----- ----- -1.495 ----- -0.973 RESID 59 (K): -1.063 ----- ----- -1.179 ----- 0.031 RESID 60 (V): -3.532 ----- ----- -0.374 ----- -0.330 RESID 61 (G): -0.926 ----- ----- 0.660 ----- -0.062 RESID 62 (H): -0.683 ----- ----- -1.115 ----- -0.183 RESID 63 (S): -1.913 ----- ----- -0.499 ----- 0.075 RESID 64 (I): 3.669 ----- ----- 0.098 ----- 0.027 RESID 65 (R): 0.385 ----- ----- -0.619 ----- 0.570 RESID 66 (H): -1.424 ----- ----- -1.004 ----- 1.011 RESID 67 (P): ----- ----- ----- -0.090 ----- ----- RESID 68 (D): -5.598 ----- ----- -1.412 ----- 0.175 RESID 69 (V): 1.364 ----- ----- -1.384 ----- -0.046 RESID 70 (E): -3.867 ----- ----- -0.431 ----- -0.115 RESID 71 (V): -1.852 ----- ----- -0.820 ----- -0.108 RESID 72 (D): 2.913 ----- ----- 0.465 ----- 0.038 RESID 73 (G): -0.564 ----- ----- -1.224 ----- -0.091 RESID 74 (F): -0.621 ----- ----- 0.478 ----- -0.063 RESID 75 (S): -3.533 ----- ----- -0.484 ----- -0.160 RESID 76 (E): -1.141 ----- ----- -0.312 ----- -0.131 RESID 77 (L): -1.688 ----- ----- -0.932 ----- -0.230 RESID 78 (R): -0.733 ----- ----- 0.360 ----- 0.194 RESID 79 (W): -0.161 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.341 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.965 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.144 ----- ----- 0.444 ----- 0.367 RESID 83 (Q): -3.902 ----- ----- -0.549 ----- -0.091 RESID 84 (K): -1.374 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.057 ----- ----- -0.603 ----- 0.288 RESID 86 (K): -2.251 ----- ----- 0.069 ----- 0.249 RESID 87 (K): -1.436 ----- ----- -1.265 ----- 0.327 RESID 88 (T): -0.640 ----- ----- -0.027 ----- -0.352 RESID 89 (A): 0.162 ----- ----- -0.640 ----- -0.043 RESID 90 (E): -1.733 ----- ----- -0.802 ----- 0.270 RESID 91 (A): 0.539 ----- ----- -0.319 ----- -0.356 RESID 92 (G): 0.483 ----- ----- 0.350 ----- 0.877 RESID 93 (G): -2.472 ----- ----- -0.283 ----- -0.571 RESID 94 (V): -1.541 ----- ----- -1.670 ----- -0.204 RESID 95 (T): -4.342 ----- ----- -0.210 ----- -0.586 RESID 96 (G): 2.135 ----- ----- -0.422 ----- 0.622 RESID 97 (K): 0.054 ----- ----- -1.592 ----- 0.055 RESID 98 (G): 1.648 ----- ----- -0.094 ----- 0.027 RESID 99 (Q): -1.984 ----- ----- -0.994 ----- -0.232 RESID 100 (D): -5.156 ----- ----- 0.886 ----- 0.126 RESID 101 (G): 1.034 ----- ----- 0.404 ----- 0.718 RESID 102 (I): -1.764 ----- ----- 0.187 ----- -0.468 RESID 103 (G): 1.159 ----- ----- 0.011 ----- 0.211 RESID 104 (S): 0.880 ----- ----- -0.968 ----- -0.212 RESID 105 (K): 2.737 ----- ----- -1.011 ----- -0.017 RESID 106 (A): 3.425 ----- ----- 0.822 ----- 0.080 RESID 107 (E): -1.545 ----- ----- -2.232 ----- -0.240 RESID 108 (K): 5.402 ----- ----- 0.712 ----- 0.439 RESID 109 (T): 1.847 ----- ----- -0.655 ----- -0.060 RESID 110 (L): -0.125 ----- ----- -0.866 ----- 0.658 RESID 111 (G): -1.355 ----- ----- 0.520 ----- -0.183 RESID 112 (D): -3.414 ----- ----- -0.553 ----- 0.500 RESID 113 (F): -2.428 ----- ----- -0.189 ----- -0.340 RESID 114 (A): -0.945 ----- ----- 0.140 ----- -0.411 RESID 115 (A): -4.038 ----- ----- -0.559 ----- 0.076 RESID 116 (E): -6.236 ----- ----- -0.600 ----- 0.347 RESID 117 (Y): -2.831 ----- ----- -0.345 ----- -0.507 RESID 118 (A): -1.753 ----- ----- 0.584 ----- 0.591 RESID 119 (K): -2.285 ----- ----- -0.505 ----- -1.991 RESID 120 (S): 3.885 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.598 ----- ----- 0.151 ----- 1.113 RESID 123 (S): 3.775 ----- ----- -0.296 ----- 1.757 RESID 124 (T): 3.654 ----- ----- -0.151 ----- 0.791 RESID 125 (C): -0.065 ----- ----- -1.392 ----- -0.227 RESID 126 (K): 0.785 ----- ----- -1.356 ----- 0.630 RESID 127 (G): 4.143 ----- ----- -0.484 ----- 1.490 RESID 128 (C): 2.056 ----- ----- 0.772 ----- 0.411 RESID 129 (M): -0.142 ----- ----- -0.105 ----- -0.077 RESID 130 (E): -0.914 ----- ----- -1.165 ----- 0.826 RESID 131 (K): -3.267 ----- ----- -0.867 ----- 0.011 RESID 132 (I): -2.434 ----- ----- -0.524 ----- 0.151 RESID 133 (E): 1.737 ----- ----- 1.080 ----- 0.159 RESID 134 (K): -1.235 ----- ----- -0.131 ----- -0.325 RESID 135 (G): -1.336 ----- ----- -0.017 ----- 0.011 RESID 136 (Q): -2.677 ----- ----- -1.709 ----- -0.192 RESID 137 (V): -0.456 ----- ----- 0.483 ----- 0.124 RESID 138 (R): -3.125 ----- ----- -0.984 ----- 0.375 RESID 139 (L): -0.142 ----- ----- -0.723 ----- 0.181 RESID 140 (S): 3.105 ----- ----- -2.703 ----- 0.544 RESID 141 (K): -5.745 ----- ----- 0.487 ----- -0.283 RESID 142 (K): 0.898 ----- ----- -2.991 ----- -0.149 RESID 143 (M): -3.971 ----- ----- 0.114 ----- 0.165 RESID 144 (V): -0.216 ----- ----- 0.499 ----- -0.367 RESID 145 (D): 3.980 ----- ----- -1.623 ----- 1.072 RESID 146 (P): ----- -0.109 ----- -0.380 ----- ----- RESID 147 (E): -0.278 ----- ----- -0.634 ----- -0.165 RESID 148 (K): -2.925 ----- ----- -0.565 ----- 0.353 RESID 149 (P): ----- -0.077 ----- 0.173 ----- ----- RESID 150 (Q): 3.486 ----- ----- -0.807 ----- 1.020 RESID 151 (L): -0.925 ----- ----- -1.292 ----- -0.251 RESID 152 (G): -1.389 ----- ----- -0.406 ----- 0.029 RESID 153 (M): -0.748 ----- ----- -0.630 ----- 0.014 RESID 154 (I): -3.620 ----- ----- -0.277 ----- -0.627 RESID 155 (D): -9.517 ----- ----- 1.267 ----- -0.621 RESID 156 (R): -0.692 ----- ----- -0.335 ----- -0.341 RESID 157 (W): -3.518 ----- ----- 0.333 ----- 0.286 RESID 158 (Y): 0.058 ----- ----- -1.479 ----- 0.656 RESID 159 (H): -0.819 ----- ----- 1.881 ----- 1.263 RESID 160 (P): ----- -0.101 ----- 1.409 ----- ----- RESID 161 (G): -5.464 ----- ----- -0.624 ----- 0.593 RESID 162 (C): 0.582 ----- ----- -0.128 ----- -1.031 RESID 163 (F): 2.817 ----- ----- -0.928 ----- 0.020 RESID 164 (V): -3.729 ----- ----- 0.073 ----- -0.127 RESID 165 (K): -1.244 ----- ----- -0.583 ----- -0.449 RESID 166 (N): -0.074 ----- ----- -0.045 ----- -0.245 RESID 167 (R): -0.938 ----- ----- 0.364 ----- -0.387 RESID 168 (E): -1.008 ----- ----- -0.395 ----- -0.129 RESID 169 (E): 2.835 ----- ----- 0.414 ----- 0.058 RESID 170 (L): -0.898 ----- ----- 0.111 ----- 0.062 RESID 171 (G): 1.022 ----- ----- -0.396 ----- 0.145 RESID 172 (F): 2.433 ----- ----- 1.677 ----- -0.050 RESID 173 (R): 1.541 ----- ----- -0.840 ----- -1.654 RESID 174 (P): ----- -0.330 ----- -0.080 ----- ----- RESID 175 (E): -4.485 ----- ----- -0.083 ----- 0.441 RESID 176 (Y): 2.911 ----- ----- -5.794 ----- 0.440 RESID 177 (S): -4.307 ----- ----- -0.635 ----- -1.498 RESID 178 (A): -2.441 ----- ----- -1.397 ----- -0.094 RESID 179 (S): -4.941 ----- ----- -1.070 ----- -0.751 RESID 180 (Q): -1.255 ----- ----- 0.486 ----- 0.274 RESID 181 (L): -1.954 ----- ----- -0.121 ----- 0.161 RESID 182 (K): 3.413 ----- ----- 0.593 ----- 0.373 RESID 183 (G): -0.975 ----- ----- -0.502 ----- 0.226 RESID 184 (F): -0.471 ----- ----- -0.402 ----- -0.022 RESID 185 (S): -6.893 ----- ----- -0.844 ----- -0.445 RESID 186 (L): -1.143 ----- ----- 0.261 ----- 0.012 RESID 187 (L): -1.291 ----- ----- 0.370 ----- -0.150 RESID 188 (A): -1.809 ----- ----- -0.398 ----- 0.355 RESID 189 (T): 1.150 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.773 ----- ----- -0.352 ----- 0.853 RESID 191 (D): -0.697 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.825 ----- ----- 0.377 ----- 0.343 RESID 193 (E): -3.886 ----- ----- -0.862 ----- 0.075 RESID 194 (A): -0.712 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.845 ----- ----- -0.591 ----- 0.358 RESID 196 (K): -0.333 ----- ----- -0.152 ----- 0.262 RESID 197 (K): -3.693 ----- ----- -0.927 ----- -0.508 RESID 198 (Q): -1.345 ----- ----- 0.032 ----- -0.376 RESID 199 (L): -4.632 ----- ----- -0.721 ----- -0.261 RESID 200 (P): ----- ----- ----- -0.801 ----- ----- RESID 201 (G): 0.604 ----- ----- -1.254 ----- -0.029 RESID 202 (V): -3.226 ----- ----- -0.948 ----- 0.065 RESID 203 (K): -0.920 ----- ----- 0.103 ----- -0.136 RESID 204 (S): 3.293 ----- ----- 0.165 ----- 0.265 RESID 205 (E): 0.560 ----- ----- -0.053 ----- 0.091 RESID 206 (G): -0.929 ----- ----- 0.138 ----- 0.200 RESID 207 (K): -0.781 ----- ----- -0.199 ----- -0.296 RESID 208 (R): -0.390 ----- ----- -0.552 ----- -0.447 RESID 209 (K): 4.290 ----- ----- -0.134 ----- 0.432 RESID 210 (G): -1.037 ----- ----- 0.338 ----- -0.151 RESID 211 (D): -1.126 ----- ----- 0.254 ----- -0.268 RESID 212 (E): -0.487 ----- ----- 1.239 ----- -0.009 RESID 213 (V): -2.176 ----- ----- -0.740 ----- -0.257 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 199 Average Difference: 0.858 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 4 Average Difference: 0.154 +/- 0.118 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 209 Average Difference: 0.411 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.038 +/- 0.525 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.961 -0.912 RESID 4 (S): N 117.200 117.200 115.303 1.897 RESID 4 (S): CA 58.033 58.033 59.599 -1.566 RESID 4 (S): H 8.517 8.517 8.469 0.048 RESID 5 (S): N 117.200 117.200 117.573 -0.373 RESID 5 (S): CA 57.862 57.862 58.856 -0.994 RESID 5 (S): H 8.360 8.360 8.403 -0.043 RESID 6 (D): N 122.367 122.367 118.942 3.425 RESID 6 (D): CA 53.834 53.834 53.813 0.021 RESID 6 (D): H 8.319 8.319 8.632 -0.313 RESID 7 (K): N 120.499 120.499 118.702 1.797 RESID 7 (K): CA 55.812 55.812 56.203 -0.391 RESID 7 (K): H 8.147 8.147 7.480 0.667 RESID 8 (L): N 123.053 123.053 122.019 1.034 RESID 8 (L): CA 55.461 55.461 54.928 0.533 RESID 8 (L): H 8.763 8.763 8.725 0.038 RESID 9 (Y): N 110.539 110.539 116.745 -6.206 RESID 9 (Y): CA 53.925 53.925 56.404 -2.479 RESID 9 (Y): H 6.704 6.704 7.445 -0.741 RESID 10 (R): N 120.781 120.781 120.510 0.271 RESID 10 (R): CA 54.084 54.084 54.764 -0.680 RESID 10 (R): H 8.290 8.290 8.824 -0.534 RESID 11 (V): N 122.794 122.794 124.654 -1.860 RESID 11 (V): CA 58.094 58.094 59.647 -1.553 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.210 -4.943 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.372 0.023 RESID 13 (Y): N 118.383 118.383 120.286 -1.903 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.358 -1.776 RESID 14 (A): CA 53.921 53.921 53.053 0.869 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.679 2.299 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.274 -0.094 RESID 18 (R): H 8.473 8.473 7.568 0.905 RESID 19 (A): N 123.894 123.894 122.941 0.953 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.975 -1.283 RESID 20 (S): CA 56.681 56.681 56.601 0.080 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.215 0.058 RESID 21 (C): CA 57.694 57.694 59.465 -1.770 RESID 21 (C): H 8.043 8.043 8.720 -0.677 RESID 22 (K): N 128.187 128.187 129.221 -1.034 RESID 22 (K): CA 55.880 55.880 57.591 -1.711 RESID 22 (K): H 8.556 8.556 8.149 0.407 RESID 23 (K): N 121.212 121.212 119.127 2.085 RESID 23 (K): CA 57.076 57.076 58.061 -0.985 RESID 23 (K): H 8.954 8.954 7.874 1.080 RESID 24 (C): N 116.990 116.990 116.886 0.104 RESID 24 (C): CA 58.788 58.788 57.849 0.939 RESID 24 (C): H 8.159 8.159 8.138 0.021 RESID 25 (S): N 116.069 116.069 113.932 2.137 RESID 25 (S): CA 61.034 61.034 60.216 0.818 RESID 25 (S): H 8.079 8.079 8.260 -0.181 RESID 26 (E): N 120.600 120.600 122.483 -1.883 RESID 26 (E): CA 55.136 55.136 56.772 -1.636 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.780 0.054 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.546 3.049 RESID 28 (I): CA 58.173 58.173 58.665 -0.492 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.016 0.004 RESID 31 (D): CA 57.374 57.374 56.275 1.099 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.680 1.066 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.472 0.116 RESID 34 (R): CA 53.495 53.495 54.086 -0.591 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.360 -0.753 RESID 35 (M): CA 53.003 53.003 54.388 -1.385 RESID 35 (M): H 8.521 8.521 8.657 -0.136 RESID 36 (A): N 123.494 123.494 122.082 1.412 RESID 36 (A): CA 49.299 49.299 50.080 -0.781 RESID 36 (A): H 9.440 9.440 8.818 0.622 RESID 37 (I): N 116.136 116.136 122.595 -6.459 RESID 37 (I): CA 59.805 59.805 59.659 0.146 RESID 37 (I): H 7.849 7.849 8.101 -0.252 RESID 38 (M): N 125.094 125.094 129.111 -4.017 RESID 38 (M): CA 52.292 52.292 56.220 -3.928 RESID 38 (M): H 8.242 8.242 8.502 -0.260 RESID 39 (V): N 121.400 121.400 124.129 -2.729 RESID 39 (V): CA 59.383 59.383 59.734 -0.351 RESID 39 (V): H 8.523 8.523 8.054 0.469 RESID 40 (Q): N 123.935 123.935 126.010 -2.075 RESID 40 (Q): CA 55.578 55.578 55.932 -0.354 RESID 40 (Q): H 8.402 8.402 8.543 -0.141 RESID 42 (P): CA 62.881 62.881 63.827 -0.946 RESID 43 (M): N 116.094 116.094 116.820 -0.726 RESID 43 (M): CA 55.596 55.596 55.694 -0.098 RESID 43 (M): H 8.014 8.014 7.974 0.040 RESID 44 (F): N 115.285 115.285 114.210 1.075 RESID 44 (F): CA 54.826 54.826 55.936 -1.110 RESID 44 (F): H 7.038 7.038 7.010 0.028 RESID 45 (D): N 118.794 118.794 122.980 -4.186 RESID 45 (D): CA 53.162 53.162 55.466 -2.304 RESID 45 (D): H 8.373 8.373 8.598 -0.225 RESID 46 (G): N 110.990 110.990 110.640 0.350 RESID 46 (G): CA 44.234 44.234 44.781 -0.547 RESID 46 (G): H 7.382 7.382 8.172 -0.790 RESID 47 (K): N 116.894 116.894 121.253 -4.359 RESID 47 (K): CA 54.030 54.030 55.601 -1.571 RESID 47 (K): H 8.049 8.049 8.471 -0.422 RESID 48 (V): N 116.436 116.436 123.443 -7.007 RESID 48 (V): CA 56.703 56.703 58.036 -1.333 RESID 48 (V): H 8.920 8.920 8.656 0.264 RESID 49 (P): CA 61.596 61.596 61.574 0.022 RESID 50 (H): N 124.294 124.294 123.073 1.221 RESID 50 (H): CA 53.907 53.907 55.085 -1.178 RESID 50 (H): H 8.678 8.678 7.609 1.069 RESID 51 (W): N 121.479 121.479 124.422 -2.943 RESID 51 (W): CA 57.129 57.129 56.808 0.321 RESID 51 (W): H 8.756 8.756 8.172 0.584 RESID 52 (Y): N 114.163 114.163 115.645 -1.482 RESID 52 (Y): CA 56.066 56.066 57.401 -1.335 RESID 52 (Y): H 9.313 9.313 9.204 0.109 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.170 1.434 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.315 -1.277 RESID 54 (F): CA 63.458 63.458 62.484 0.974 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.961 -5.983 RESID 55 (S): CA 61.219 61.219 61.680 -0.461 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.583 -1.844 RESID 56 (C): CA 62.790 62.790 62.270 0.520 RESID 56 (C): H 7.016 7.016 8.307 -1.291 RESID 57 (F): N 117.761 117.761 121.658 -3.897 RESID 57 (F): CA 60.929 60.929 61.587 -0.658 RESID 57 (F): H 8.017 8.017 8.174 -0.157 RESID 58 (W): N 114.702 114.702 114.503 0.199 RESID 58 (W): CA 56.453 56.453 58.034 -1.581 RESID 58 (W): H 6.496 6.496 7.567 -1.071 RESID 59 (K): N 117.393 117.393 119.656 -2.263 RESID 59 (K): CA 56.514 56.514 58.044 -1.530 RESID 59 (K): H 7.539 7.539 7.689 -0.150 RESID 60 (V): N 114.682 114.682 117.567 -2.885 RESID 60 (V): CA 62.105 62.105 62.930 -0.825 RESID 60 (V): H 7.072 7.072 7.331 -0.259 RESID 61 (G): N 105.827 105.827 106.862 -1.035 RESID 61 (G): CA 45.394 45.394 44.629 0.765 RESID 61 (G): H 7.428 7.428 7.270 0.158 RESID 62 (H): N 119.294 119.294 121.101 -1.807 RESID 62 (H): CA 55.540 55.540 56.249 -0.709 RESID 62 (H): H 7.560 7.560 7.326 0.234 RESID 63 (S): N 116.800 116.800 117.431 -0.631 RESID 63 (S): CA 57.052 57.052 57.235 -0.183 RESID 63 (S): H 8.374 8.374 8.509 -0.135 RESID 64 (I): N 125.724 125.724 121.739 3.985 RESID 64 (I): CA 60.192 60.192 60.620 -0.428 RESID 64 (I): H 8.765 8.765 8.784 -0.019 RESID 65 (R): N 126.352 126.352 126.351 0.001 RESID 65 (R): CA 56.787 56.787 57.031 -0.244 RESID 65 (R): H 8.989 8.989 8.801 0.188 RESID 66 (H): N 115.852 115.852 117.035 -1.183 RESID 66 (H): CA 51.801 51.801 52.785 -0.984 RESID 66 (H): H 8.828 8.828 7.806 1.022 RESID 67 (P): CA 65.218 65.218 65.302 -0.084 RESID 68 (D): N 110.757 110.757 116.360 -5.603 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.398 1.224 RESID 69 (V): CA 62.228 62.228 63.367 -1.139 RESID 69 (V): H 7.165 7.165 7.201 -0.036 RESID 70 (E): N 115.759 115.759 118.693 -2.934 RESID 70 (E): CA 57.436 57.436 57.608 -0.172 RESID 70 (E): H 7.841 7.841 7.837 0.004 RESID 71 (V): N 117.015 117.015 118.895 -1.880 RESID 71 (V): CA 60.245 60.245 61.051 -0.806 RESID 71 (V): H 7.807 7.807 7.901 -0.094 RESID 72 (D): N 131.432 131.432 128.652 2.780 RESID 72 (D): CA 55.707 55.707 55.191 0.516 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.490 -0.544 RESID 73 (G): CA 44.920 44.920 46.139 -1.220 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.142 -0.609 RESID 74 (F): CA 62.193 62.193 61.705 0.489 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.699 -3.545 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.920 -1.685 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.422 0.196 RESID 79 (W): N 124.564 124.564 124.728 -0.164 RESID 79 (W): CA 61.693 61.693 60.925 0.769 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.824 -0.339 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.134 2.142 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.641 -3.898 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.685 -0.087 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.474 -2.253 RESID 86 (K): CA 60.312 60.312 60.238 0.074 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.036 -1.514 RESID 87 (K): CA 58.507 58.507 59.655 -1.148 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.841 0.176 RESID 88 (T): CA 66.081 66.081 65.823 0.258 RESID 88 (T): H 7.837 7.837 8.103 -0.266 RESID 89 (A): N 123.210 123.210 121.114 2.096 RESID 89 (A): CA 54.197 54.197 54.260 -0.063 RESID 89 (A): H 7.830 7.830 7.610 0.220 RESID 90 (E): N 116.765 116.765 119.621 -2.856 RESID 90 (E): CA 57.866 57.866 58.261 -0.396 RESID 90 (E): H 7.712 7.712 7.487 0.225 RESID 91 (A): N 120.568 120.568 120.380 0.188 RESID 91 (A): CA 52.512 52.512 53.271 -0.759 RESID 91 (A): H 7.473 7.473 7.952 -0.479 RESID 92 (G): N 106.372 106.372 104.421 1.951 RESID 92 (G): CA 45.200 45.200 44.905 0.295 RESID 92 (G): H 7.896 7.896 8.163 -0.267 RESID 93 (G): N 106.355 106.355 109.250 -2.895 RESID 93 (G): CA 44.404 44.404 44.879 -0.475 RESID 93 (G): H 7.772 7.772 7.890 -0.118 RESID 94 (V): N 118.147 118.147 125.395 -7.248 RESID 94 (V): CA 61.921 61.921 62.974 -1.053 RESID 94 (V): H 7.838 7.838 8.642 -0.804 RESID 95 (T): N 116.905 116.905 121.065 -4.160 RESID 95 (T): CA 61.544 61.544 63.094 -1.550 RESID 95 (T): H 8.147 8.147 8.397 -0.250 RESID 96 (G): N 110.815 110.815 110.196 0.619 RESID 96 (G): CA 44.858 44.858 44.904 -0.046 RESID 96 (G): H 8.318 8.318 8.154 0.164 RESID 97 (K): N 120.781 120.781 117.837 2.944 RESID 97 (K): CA 55.966 55.966 56.708 -0.742 RESID 97 (K): H 8.245 8.245 7.976 0.269 RESID 98 (G): N 109.911 109.911 106.492 3.419 RESID 98 (G): CA 45.016 45.016 44.871 0.145 RESID 98 (G): H 8.485 8.485 7.976 0.509 RESID 99 (Q): N 119.745 119.745 122.283 -2.538 RESID 99 (Q): CA 55.478 55.478 55.504 -0.026 RESID 99 (Q): H 8.291 8.291 8.612 -0.321 RESID 100 (D): N 120.767 120.767 119.592 1.175 RESID 100 (D): CA 54.258 54.258 54.513 -0.255 RESID 100 (D): H 8.372 8.372 8.232 0.140 RESID 101 (G): N 108.642 108.642 107.505 1.137 RESID 101 (G): CA 45.087 45.087 44.856 0.231 RESID 101 (G): H 8.273 8.273 7.736 0.537 RESID 102 (I): N 119.653 119.653 122.567 -2.914 RESID 102 (I): CA 61.114 61.114 61.269 -0.155 RESID 102 (I): H 7.990 7.990 8.227 -0.237 RESID 103 (G): N 112.288 112.288 113.699 -1.411 RESID 103 (G): CA 44.990 44.990 44.813 0.177 RESID 103 (G): H 8.517 8.517 8.251 0.266 RESID 104 (S): N 115.552 115.552 118.922 -3.370 RESID 104 (S): CA 58.120 58.120 57.535 0.585 RESID 104 (S): H 8.163 8.163 8.198 -0.035 RESID 105 (K): N 122.601 122.601 127.232 -4.631 RESID 105 (K): CA 56.058 56.058 57.223 -1.165 RESID 105 (K): H 8.337 8.337 8.750 -0.413 RESID 106 (A): N 124.219 124.219 126.953 -2.734 RESID 106 (A): CA 52.213 52.213 53.042 -0.829 RESID 106 (A): H 8.153 8.153 8.825 -0.672 RESID 107 (E): N 119.472 119.472 120.707 -1.235 RESID 107 (E): CA 55.794 55.794 56.182 -0.389 RESID 107 (E): H 8.239 8.239 8.300 -0.061 RESID 108 (K): N 123.677 123.677 126.842 -3.165 RESID 108 (K): CA 56.383 56.383 55.901 0.482 RESID 108 (K): H 8.605 8.605 8.007 0.598 RESID 109 (T): N 115.958 115.958 114.997 0.961 RESID 109 (T): CA 62.041 62.041 61.253 0.788 RESID 109 (T): H 8.021 8.021 7.672 0.349 RESID 110 (L): N 127.056 127.056 127.590 -0.534 RESID 110 (L): CA 54.258 54.258 55.191 -0.933 RESID 110 (L): H 8.920 8.920 8.261 0.659 RESID 111 (G): N 106.863 106.863 108.396 -1.533 RESID 111 (G): CA 45.622 45.622 45.284 0.338 RESID 111 (G): H 8.418 8.418 8.491 -0.073 RESID 112 (D): N 115.365 115.365 117.874 -2.509 RESID 112 (D): CA 53.565 53.565 53.710 -0.145 RESID 112 (D): H 8.680 8.680 8.157 0.523 RESID 113 (F): N 115.749 115.749 117.962 -2.213 RESID 113 (F): CA 56.112 56.112 56.153 -0.041 RESID 113 (F): H 7.232 7.232 7.519 -0.287 RESID 114 (A): N 123.603 123.603 124.594 -0.991 RESID 114 (A): CA 50.537 50.537 50.375 0.162 RESID 114 (A): H 8.392 8.392 8.826 -0.434 RESID 115 (A): N 118.473 118.473 122.512 -4.039 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.071 -6.224 RESID 116 (E): CA 54.311 54.311 54.911 -0.600 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.138 -2.839 RESID 117 (Y): CA 57.752 57.752 58.101 -0.349 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.348 -1.762 RESID 118 (A): CA 53.372 53.372 52.793 0.579 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.589 -4.595 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.542 1.111 RESID 123 (S): N 119.994 119.994 116.221 3.773 RESID 123 (S): CA 57.611 57.611 57.908 -0.297 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.732 3.662 RESID 124 (T): CA 61.652 61.652 61.809 -0.157 RESID 124 (T): H 8.685 8.685 7.897 0.788 RESID 125 (C): N 126.502 126.502 126.574 -0.072 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.607 0.787 RESID 126 (K): CA 55.136 55.136 56.495 -1.359 RESID 126 (K): H 8.638 8.638 8.115 0.523 RESID 127 (G): N 111.594 111.594 107.449 4.145 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.668 1.486 RESID 128 (C): N 119.591 119.591 117.542 2.049 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.695 0.408 RESID 129 (M): N 117.296 117.296 117.443 -0.147 RESID 129 (M): CA 56.505 56.505 56.609 -0.104 RESID 129 (M): H 8.163 8.163 8.243 -0.080 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.883 -0.869 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.678 -2.437 RESID 132 (I): CA 60.376 60.376 60.907 -0.531 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.181 1.749 RESID 133 (E): CA 56.198 56.198 55.115 1.083 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.434 -1.223 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.095 -0.459 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.595 -3.125 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.773 -0.158 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.662 3.104 RESID 140 (S): CA 54.504 54.504 57.242 -2.738 RESID 140 (S): H 9.278 9.278 8.751 0.527 RESID 141 (K): N 118.714 118.714 124.748 -6.034 RESID 141 (K): CA 54.680 54.680 54.245 0.435 RESID 141 (K): H 7.840 7.840 8.154 -0.314 RESID 142 (K): N 126.494 126.494 125.519 0.975 RESID 142 (K): CA 54.522 54.522 57.199 -2.677 RESID 142 (K): H 8.063 8.063 8.270 -0.207 RESID 143 (M): N 119.894 119.894 118.369 1.525 RESID 143 (M): CA 54.675 54.675 54.185 0.490 RESID 143 (M): H 8.804 8.804 8.647 0.157 RESID 144 (V): N 122.028 122.028 116.975 5.053 RESID 144 (V): CA 61.645 61.645 60.094 1.551 RESID 144 (V): H 8.193 8.193 8.352 -0.159 RESID 145 (D): N 131.694 131.694 125.083 6.611 RESID 145 (D): CA 50.326 50.326 50.780 -0.454 RESID 145 (D): H 9.811 9.811 8.581 1.230 RESID 146 (P): HA 4.108 4.108 4.326 -0.218 RESID 146 (P): CA 64.107 64.107 64.148 -0.041 RESID 147 (E): N 115.294 115.294 116.635 -1.341 RESID 147 (E): CA 56.541 56.541 57.584 -1.043 RESID 147 (E): H 8.320 8.320 7.861 0.459 RESID 148 (K): N 117.929 117.929 119.319 -1.390 RESID 148 (K): CA 53.097 53.097 53.387 -0.290 RESID 148 (K): H 7.660 7.660 7.202 0.458 RESID 149 (P): HA 4.233 4.233 4.421 -0.188 RESID 149 (P): CA 64.886 64.886 64.612 0.274 RESID 150 (Q): N 119.531 119.531 116.377 3.154 RESID 150 (Q): CA 56.883 56.883 57.312 -0.429 RESID 150 (Q): H 9.378 9.378 8.482 0.896 RESID 151 (L): N 117.441 117.441 117.976 -0.535 RESID 151 (L): CA 54.333 54.333 55.982 -1.649 RESID 151 (L): H 7.142 7.142 7.400 -0.258 RESID 152 (G): N 103.991 103.991 104.898 -0.907 RESID 152 (G): CA 44.272 44.272 44.638 -0.366 RESID 152 (G): H 7.441 7.441 7.442 -0.001 RESID 153 (M): N 120.094 120.094 120.985 -0.891 RESID 153 (M): CA 55.456 55.456 55.967 -0.511 RESID 153 (M): H 8.224 8.224 8.252 -0.028 RESID 154 (I): N 121.419 121.419 125.349 -3.930 RESID 154 (I): CA 58.867 58.867 59.245 -0.378 RESID 154 (I): H 8.168 8.168 8.654 -0.486 RESID 155 (D): N 118.739 118.739 127.994 -9.255 RESID 155 (D): CA 55.803 55.803 54.520 1.283 RESID 155 (D): H 7.966 7.966 8.583 -0.617 RESID 156 (R): N 123.603 123.603 124.310 -0.707 RESID 156 (R): CA 54.689 54.689 55.034 -0.345 RESID 156 (R): H 7.803 7.803 8.164 -0.361 RESID 157 (W): N 122.394 122.394 125.920 -3.526 RESID 157 (W): CA 56.769 56.769 56.452 0.317 RESID 157 (W): H 8.527 8.527 8.249 0.278 RESID 158 (Y): N 114.400 114.400 114.359 0.041 RESID 158 (Y): CA 56.389 56.389 57.866 -1.477 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.412 -0.809 RESID 159 (H): CA 57.330 57.330 55.460 1.870 RESID 159 (H): H 9.511 9.511 8.251 1.260 RESID 160 (P): HA 4.096 4.096 4.194 -0.098 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.016 2.819 RESID 163 (F): CA 60.820 60.820 61.744 -0.924 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.573 -3.715 RESID 164 (V): CA 66.673 66.673 66.590 0.083 RESID 164 (V): H 8.235 8.235 8.355 -0.120 RESID 165 (K): N 118.473 118.473 119.717 -1.244 RESID 165 (K): CA 58.727 58.727 59.307 -0.580 RESID 165 (K): H 7.511 7.511 7.958 -0.447 RESID 166 (N): N 115.649 115.649 115.715 -0.066 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.412 -0.241 RESID 167 (R): N 119.145 119.145 120.079 -0.934 RESID 167 (R): CA 60.481 60.481 60.108 0.373 RESID 167 (R): H 7.119 7.119 7.500 -0.381 RESID 168 (E): N 118.509 118.509 119.516 -1.007 RESID 168 (E): CA 59.103 59.103 59.499 -0.396 RESID 168 (E): H 8.424 8.424 8.550 -0.126 RESID 169 (E): N 122.739 122.739 119.908 2.831 RESID 169 (E): CA 58.892 58.892 58.279 0.613 RESID 169 (E): H 8.395 8.395 8.483 -0.088 RESID 170 (L): N 115.955 115.955 116.832 -0.877 RESID 170 (L): CA 54.925 54.925 54.779 0.146 RESID 170 (L): H 7.761 7.761 7.738 0.023 RESID 171 (G): N 106.618 106.618 105.983 0.635 RESID 171 (G): CA 45.188 45.188 45.790 -0.602 RESID 171 (G): H 7.734 7.734 7.671 0.063 RESID 172 (F): N 123.738 123.738 121.291 2.447 RESID 172 (F): CA 57.734 57.734 56.035 1.700 RESID 172 (F): H 8.125 8.125 8.166 -0.041 RESID 173 (R): N 126.794 126.794 125.254 1.540 RESID 173 (R): CA 55.154 55.154 56.008 -0.854 RESID 173 (R): H 5.925 5.925 7.604 -1.679 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.256 -0.093 RESID 175 (E): N 112.619 112.619 117.268 -4.649 RESID 175 (E): CA 56.944 56.944 56.823 0.121 RESID 175 (E): H 8.966 8.966 8.498 0.468 RESID 176 (Y): N 122.386 122.386 119.448 2.938 RESID 176 (Y): CA 52.993 52.993 58.817 -5.824 RESID 176 (Y): H 7.514 7.514 7.078 0.436 RESID 177 (S): N 112.252 112.252 116.522 -4.270 RESID 177 (S): CA 55.415 55.415 56.044 -0.629 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.332 -2.435 RESID 178 (A): CA 53.959 53.959 55.352 -1.393 RESID 178 (A): H 8.449 8.449 8.537 -0.088 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.763 -0.871 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.277 -0.937 RESID 180 (Q): CA 55.953 55.953 55.752 0.201 RESID 180 (Q): H 7.598 7.598 7.264 0.334 RESID 181 (L): N 119.508 119.508 121.480 -1.972 RESID 181 (L): CA 55.136 55.136 55.274 -0.138 RESID 181 (L): H 7.652 7.652 7.492 0.160 RESID 182 (K): N 128.519 128.519 125.099 3.420 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.744 0.344 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.393 -0.491 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.296 -0.469 RESID 184 (F): CA 61.614 61.614 61.999 -0.385 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.549 -6.896 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.991 -1.153 RESID 186 (L): CA 54.698 54.698 54.438 0.261 RESID 186 (L): H 7.401 7.401 7.389 0.012 RESID 187 (L): N 118.799 118.799 120.083 -1.284 RESID 187 (L): CA 54.130 54.130 53.753 0.377 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.043 -1.791 RESID 188 (A): CA 51.748 51.748 52.142 -0.395 RESID 188 (A): H 8.753 8.753 8.398 0.355 RESID 189 (T): N 118.939 118.939 117.786 1.153 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.939 -0.699 RESID 194 (A): CA 54.811 54.811 55.124 -0.313 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.260 -0.341 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.986 -3.688 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.827 -0.505 RESID 198 (Q): N 115.826 115.826 117.166 -1.340 RESID 198 (Q): CA 57.281 57.281 57.248 0.032 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.459 -4.631 RESID 199 (L): CA 51.380 51.380 52.099 -0.719 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 63.642 -0.115 RESID 201 (G): N 108.409 108.409 108.997 -0.588 RESID 201 (G): CA 44.297 44.297 44.967 -0.670 RESID 201 (G): H 8.370 8.370 8.272 0.098 RESID 202 (V): N 120.044 120.044 115.982 4.062 RESID 202 (V): CA 61.298 61.298 62.087 -0.789 RESID 202 (V): H 8.050 8.050 7.760 0.290 RESID 203 (K): N 124.891 124.891 119.044 5.847 RESID 203 (K): CA 55.636 55.636 57.126 -1.490 RESID 203 (K): H 8.350 8.350 8.539 -0.189 RESID 204 (S): N 117.895 117.895 117.459 0.436 RESID 204 (S): CA 57.849 57.849 58.630 -0.781 RESID 204 (S): H 8.375 8.375 8.272 0.103 RESID 205 (E): N 123.136 123.136 121.557 1.579 RESID 205 (E): CA 56.237 56.237 56.221 0.016 RESID 205 (E): H 8.516 8.516 8.370 0.146 RESID 206 (G): N 109.546 109.546 108.252 1.294 RESID 206 (G): CA 44.867 44.867 44.767 0.100 RESID 206 (G): H 8.378 8.378 8.431 -0.053 RESID 207 (K): N 120.795 120.795 120.629 0.166 RESID 207 (K): CA 55.675 55.675 55.417 0.258 RESID 207 (K): H 8.120 8.120 8.399 -0.279 RESID 208 (R): N 122.719 122.719 122.104 0.615 RESID 208 (R): CA 55.610 55.610 56.107 -0.497 RESID 208 (R): H 8.403 8.403 8.517 -0.114 RESID 209 (K): N 122.771 122.771 126.634 -3.863 RESID 209 (K): CA 56.294 56.294 56.020 0.274 RESID 209 (K): H 8.344 8.344 8.663 -0.319 RESID 210 (G): N 110.488 110.488 109.125 1.363 RESID 210 (G): CA 45.060 45.060 45.344 -0.284 RESID 210 (G): H 8.587 8.587 8.591 -0.004 RESID 211 (D): N 120.011 120.011 119.440 0.571 RESID 211 (D): CA 53.933 53.933 53.581 0.352 RESID 211 (D): H 8.192 8.192 8.057 0.135 RESID 212 (E): N 120.328 120.328 120.554 -0.226 RESID 212 (E): CA 56.435 56.435 56.108 0.327 RESID 212 (E): H 8.386 8.386 8.512 -0.126 RESID 213 (V): N 119.504 119.504 117.768 1.736 RESID 213 (V): CA 61.539 61.539 62.042 -0.503 RESID 213 (V): H 8.070 8.070 7.991 0.079 N HA C CA CB H RESID 4 (S): 1.897 ----- ----- -1.566 ----- 0.048 RESID 5 (S): -0.373 ----- ----- -0.994 ----- -0.043 RESID 6 (D): 3.425 ----- ----- 0.021 ----- -0.313 RESID 7 (K): 1.797 ----- ----- -0.391 ----- 0.667 RESID 8 (L): 1.034 ----- ----- 0.533 ----- 0.038 RESID 9 (Y): -6.206 ----- ----- -2.479 ----- -0.741 RESID 10 (R): 0.271 ----- ----- -0.680 ----- -0.534 RESID 11 (V): -1.860 ----- ----- -1.553 ----- 0.101 RESID 12 (E): -4.943 ----- ----- -0.524 ----- 0.023 RESID 13 (Y): -1.903 ----- ----- -0.637 ----- -0.560 RESID 14 (A): -1.776 ----- ----- 0.869 ----- 0.642 RESID 15 (K): -1.795 ----- ----- -0.482 ----- -1.951 RESID 16 (S): 3.787 ----- ----- 0.038 ----- 0.312 RESID 17 (G): 2.299 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -4.665 ----- ----- -0.094 ----- 0.905 RESID 19 (A): 0.953 ----- ----- -0.513 ----- 0.705 RESID 20 (S): -1.283 ----- ----- 0.080 ----- 0.289 RESID 21 (C): 0.058 ----- ----- -1.770 ----- -0.677 RESID 22 (K): -1.034 ----- ----- -1.711 ----- 0.407 RESID 23 (K): 2.085 ----- ----- -0.985 ----- 1.080 RESID 24 (C): 0.104 ----- ----- 0.939 ----- 0.021 RESID 25 (S): 2.137 ----- ----- 0.818 ----- -0.181 RESID 26 (E): -1.883 ----- ----- -1.636 ----- 0.693 RESID 27 (S): 0.536 ----- ----- 0.054 ----- 0.059 RESID 28 (I): 3.049 ----- ----- -0.492 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.188 ----- 0.423 RESID 31 (D): 0.004 ----- ----- 1.099 ----- 0.215 RESID 32 (S): 1.066 ----- ----- 0.074 ----- 0.134 RESID 33 (L): -2.443 ----- ----- 0.373 ----- 0.095 RESID 34 (R): 0.116 ----- ----- -0.591 ----- 0.481 RESID 35 (M): -0.753 ----- ----- -1.385 ----- -0.136 RESID 36 (A): 1.412 ----- ----- -0.781 ----- 0.622 RESID 37 (I): -6.459 ----- ----- 0.146 ----- -0.252 RESID 38 (M): -4.017 ----- ----- -3.928 ----- -0.260 RESID 39 (V): -2.729 ----- ----- -0.351 ----- 0.469 RESID 40 (Q): -2.075 ----- ----- -0.354 ----- -0.141 RESID 42 (P): ----- ----- ----- -0.946 ----- ----- RESID 43 (M): -0.726 ----- ----- -0.098 ----- 0.040 RESID 44 (F): 1.075 ----- ----- -1.110 ----- 0.028 RESID 45 (D): -4.186 ----- ----- -2.304 ----- -0.225 RESID 46 (G): 0.350 ----- ----- -0.547 ----- -0.790 RESID 47 (K): -4.359 ----- ----- -1.571 ----- -0.422 RESID 48 (V): -7.007 ----- ----- -1.333 ----- 0.264 RESID 49 (P): ----- ----- ----- 0.022 ----- ----- RESID 50 (H): 1.221 ----- ----- -1.178 ----- 1.069 RESID 51 (W): -2.943 ----- ----- 0.321 ----- 0.584 RESID 52 (Y): -1.482 ----- ----- -1.335 ----- 0.109 RESID 53 (H): -1.940 ----- ----- 1.434 ----- 0.419 RESID 54 (F): -1.277 ----- ----- 0.974 ----- 0.205 RESID 55 (S): -5.983 ----- ----- -0.461 ----- 0.519 RESID 56 (C): -1.844 ----- ----- 0.520 ----- -1.291 RESID 57 (F): -3.897 ----- ----- -0.658 ----- -0.157 RESID 58 (W): 0.199 ----- ----- -1.581 ----- -1.071 RESID 59 (K): -2.263 ----- ----- -1.530 ----- -0.150 RESID 60 (V): -2.885 ----- ----- -0.825 ----- -0.259 RESID 61 (G): -1.035 ----- ----- 0.765 ----- 0.158 RESID 62 (H): -1.807 ----- ----- -0.709 ----- 0.234 RESID 63 (S): -0.631 ----- ----- -0.183 ----- -0.135 RESID 64 (I): 3.985 ----- ----- -0.428 ----- -0.019 RESID 65 (R): 0.001 ----- ----- -0.244 ----- 0.188 RESID 66 (H): -1.183 ----- ----- -0.984 ----- 1.022 RESID 67 (P): ----- ----- ----- -0.084 ----- ----- RESID 68 (D): -5.603 ----- ----- -1.405 ----- 0.180 RESID 69 (V): 1.224 ----- ----- -1.139 ----- -0.036 RESID 70 (E): -2.934 ----- ----- -0.172 ----- 0.004 RESID 71 (V): -1.880 ----- ----- -0.806 ----- -0.094 RESID 72 (D): 2.780 ----- ----- 0.516 ----- 0.069 RESID 73 (G): -0.544 ----- ----- -1.220 ----- -0.085 RESID 74 (F): -0.609 ----- ----- 0.489 ----- -0.055 RESID 75 (S): -3.545 ----- ----- -0.485 ----- -0.156 RESID 76 (E): -1.132 ----- ----- -0.313 ----- -0.126 RESID 77 (L): -1.685 ----- ----- -0.930 ----- -0.227 RESID 78 (R): -0.738 ----- ----- 0.361 ----- 0.196 RESID 79 (W): -0.164 ----- ----- 0.769 ----- 0.048 RESID 80 (D): -0.339 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.486 RESID 82 (Q): 2.142 ----- ----- 0.444 ----- 0.368 RESID 83 (Q): -3.898 ----- ----- -0.550 ----- -0.087 RESID 84 (K): -1.371 ----- ----- -0.718 ----- -0.545 RESID 85 (V): 2.060 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.253 ----- ----- 0.074 ----- 0.250 RESID 87 (K): -1.514 ----- ----- -1.148 ----- 0.345 RESID 88 (T): 0.176 ----- ----- 0.258 ----- -0.266 RESID 89 (A): 2.096 ----- ----- -0.063 ----- 0.220 RESID 90 (E): -2.856 ----- ----- -0.396 ----- 0.225 RESID 91 (A): 0.188 ----- ----- -0.759 ----- -0.479 RESID 92 (G): 1.951 ----- ----- 0.295 ----- -0.267 RESID 93 (G): -2.895 ----- ----- -0.475 ----- -0.118 RESID 94 (V): -7.248 ----- ----- -1.053 ----- -0.804 RESID 95 (T): -4.160 ----- ----- -1.550 ----- -0.250 RESID 96 (G): 0.619 ----- ----- -0.046 ----- 0.164 RESID 97 (K): 2.944 ----- ----- -0.742 ----- 0.269 RESID 98 (G): 3.419 ----- ----- 0.145 ----- 0.509 RESID 99 (Q): -2.538 ----- ----- -0.026 ----- -0.321 RESID 100 (D): 1.175 ----- ----- -0.255 ----- 0.140 RESID 101 (G): 1.137 ----- ----- 0.231 ----- 0.537 RESID 102 (I): -2.914 ----- ----- -0.155 ----- -0.237 RESID 103 (G): -1.411 ----- ----- 0.177 ----- 0.266 RESID 104 (S): -3.370 ----- ----- 0.585 ----- -0.035 RESID 105 (K): -4.631 ----- ----- -1.165 ----- -0.413 RESID 106 (A): -2.734 ----- ----- -0.829 ----- -0.672 RESID 107 (E): -1.235 ----- ----- -0.389 ----- -0.061 RESID 108 (K): -3.165 ----- ----- 0.482 ----- 0.598 RESID 109 (T): 0.961 ----- ----- 0.788 ----- 0.349 RESID 110 (L): -0.534 ----- ----- -0.933 ----- 0.659 RESID 111 (G): -1.533 ----- ----- 0.338 ----- -0.073 RESID 112 (D): -2.509 ----- ----- -0.145 ----- 0.523 RESID 113 (F): -2.213 ----- ----- -0.041 ----- -0.287 RESID 114 (A): -0.991 ----- ----- 0.162 ----- -0.434 RESID 115 (A): -4.039 ----- ----- -0.555 ----- 0.073 RESID 116 (E): -6.224 ----- ----- -0.600 ----- 0.346 RESID 117 (Y): -2.839 ----- ----- -0.349 ----- -0.506 RESID 118 (A): -1.762 ----- ----- 0.579 ----- 0.591 RESID 119 (K): -2.283 ----- ----- -0.503 ----- -1.990 RESID 120 (S): 3.883 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.595 ----- ----- 0.150 ----- 1.111 RESID 123 (S): 3.773 ----- ----- -0.297 ----- 1.756 RESID 124 (T): 3.662 ----- ----- -0.157 ----- 0.788 RESID 125 (C): -0.072 ----- ----- -1.394 ----- -0.230 RESID 126 (K): 0.787 ----- ----- -1.359 ----- 0.523 RESID 127 (G): 4.145 ----- ----- -0.487 ----- 1.486 RESID 128 (C): 2.049 ----- ----- 0.769 ----- 0.408 RESID 129 (M): -0.147 ----- ----- -0.104 ----- -0.080 RESID 130 (E): -0.917 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.277 ----- ----- -0.869 ----- 0.010 RESID 132 (I): -2.437 ----- ----- -0.531 ----- 0.148 RESID 133 (E): 1.749 ----- ----- 1.083 ----- 0.157 RESID 134 (K): -1.223 ----- ----- -0.133 ----- -0.325 RESID 135 (G): -1.334 ----- ----- -0.017 ----- 0.011 RESID 136 (Q): -2.686 ----- ----- -1.715 ----- -0.193 RESID 137 (V): -0.459 ----- ----- 0.484 ----- 0.123 RESID 138 (R): -3.125 ----- ----- -0.988 ----- 0.375 RESID 139 (L): -0.158 ----- ----- -0.724 ----- 0.177 RESID 140 (S): 3.104 ----- ----- -2.738 ----- 0.527 RESID 141 (K): -6.034 ----- ----- 0.435 ----- -0.314 RESID 142 (K): 0.975 ----- ----- -2.677 ----- -0.207 RESID 143 (M): 1.525 ----- ----- 0.490 ----- 0.157 RESID 144 (V): 5.053 ----- ----- 1.551 ----- -0.159 RESID 145 (D): 6.611 ----- ----- -0.454 ----- 1.230 RESID 146 (P): ----- -0.218 ----- -0.041 ----- ----- RESID 147 (E): -1.341 ----- ----- -1.043 ----- 0.459 RESID 148 (K): -1.390 ----- ----- -0.290 ----- 0.458 RESID 149 (P): ----- -0.188 ----- 0.274 ----- ----- RESID 150 (Q): 3.154 ----- ----- -0.429 ----- 0.896 RESID 151 (L): -0.535 ----- ----- -1.649 ----- -0.258 RESID 152 (G): -0.907 ----- ----- -0.366 ----- -0.001 RESID 153 (M): -0.891 ----- ----- -0.511 ----- -0.028 RESID 154 (I): -3.930 ----- ----- -0.378 ----- -0.486 RESID 155 (D): -9.255 ----- ----- 1.283 ----- -0.617 RESID 156 (R): -0.707 ----- ----- -0.345 ----- -0.361 RESID 157 (W): -3.526 ----- ----- 0.317 ----- 0.278 RESID 158 (Y): 0.041 ----- ----- -1.477 ----- 0.654 RESID 159 (H): -0.809 ----- ----- 1.870 ----- 1.260 RESID 160 (P): ----- -0.098 ----- 1.410 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.622 ----- 0.595 RESID 162 (C): 0.576 ----- ----- -0.130 ----- -1.032 RESID 163 (F): 2.819 ----- ----- -0.924 ----- 0.020 RESID 164 (V): -3.715 ----- ----- 0.083 ----- -0.120 RESID 165 (K): -1.244 ----- ----- -0.580 ----- -0.447 RESID 166 (N): -0.066 ----- ----- -0.042 ----- -0.241 RESID 167 (R): -0.934 ----- ----- 0.373 ----- -0.381 RESID 168 (E): -1.007 ----- ----- -0.396 ----- -0.126 RESID 169 (E): 2.831 ----- ----- 0.613 ----- -0.088 RESID 170 (L): -0.877 ----- ----- 0.146 ----- 0.023 RESID 171 (G): 0.635 ----- ----- -0.602 ----- 0.063 RESID 172 (F): 2.447 ----- ----- 1.700 ----- -0.041 RESID 173 (R): 1.540 ----- ----- -0.854 ----- -1.679 RESID 174 (P): ----- -0.330 ----- -0.093 ----- ----- RESID 175 (E): -4.649 ----- ----- 0.121 ----- 0.468 RESID 176 (Y): 2.938 ----- ----- -5.824 ----- 0.436 RESID 177 (S): -4.270 ----- ----- -0.629 ----- -1.497 RESID 178 (A): -2.435 ----- ----- -1.393 ----- -0.088 RESID 179 (S): -4.703 ----- ----- -0.871 ----- -0.765 RESID 180 (Q): -0.937 ----- ----- 0.201 ----- 0.334 RESID 181 (L): -1.972 ----- ----- -0.138 ----- 0.160 RESID 182 (K): 3.420 ----- ----- 0.595 ----- 0.344 RESID 183 (G): -0.999 ----- ----- -0.491 ----- 0.221 RESID 184 (F): -0.469 ----- ----- -0.385 ----- -0.019 RESID 185 (S): -6.896 ----- ----- -0.833 ----- -0.447 RESID 186 (L): -1.153 ----- ----- 0.261 ----- 0.012 RESID 187 (L): -1.284 ----- ----- 0.377 ----- -0.150 RESID 188 (A): -1.791 ----- ----- -0.395 ----- 0.355 RESID 189 (T): 1.153 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.770 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.694 ----- ----- -0.296 ----- -0.635 RESID 192 (K): 0.824 ----- ----- 0.377 ----- 0.342 RESID 193 (E): -3.886 ----- ----- -0.862 ----- 0.076 RESID 194 (A): -0.699 ----- ----- -0.313 ----- -0.071 RESID 195 (L): -0.844 ----- ----- -0.587 ----- 0.360 RESID 196 (K): -0.341 ----- ----- -0.153 ----- 0.262 RESID 197 (K): -3.688 ----- ----- -0.928 ----- -0.505 RESID 198 (Q): -1.340 ----- ----- 0.032 ----- -0.373 RESID 199 (L): -4.631 ----- ----- -0.719 ----- -0.258 RESID 200 (P): ----- ----- ----- -0.115 ----- ----- RESID 201 (G): -0.588 ----- ----- -0.670 ----- 0.098 RESID 202 (V): 4.062 ----- ----- -0.789 ----- 0.290 RESID 203 (K): 5.847 ----- ----- -1.490 ----- -0.189 RESID 204 (S): 0.436 ----- ----- -0.781 ----- 0.103 RESID 205 (E): 1.579 ----- ----- 0.016 ----- 0.146 RESID 206 (G): 1.294 ----- ----- 0.100 ----- -0.053 RESID 207 (K): 0.166 ----- ----- 0.258 ----- -0.279 RESID 208 (R): 0.615 ----- ----- -0.497 ----- -0.114 RESID 209 (K): -3.863 ----- ----- 0.274 ----- -0.319 RESID 210 (G): 1.363 ----- ----- -0.284 ----- -0.004 RESID 211 (D): 0.571 ----- ----- 0.352 ----- 0.135 RESID 212 (E): -0.226 ----- ----- 0.327 ----- -0.126 RESID 213 (V): 1.736 ----- ----- -0.503 ----- 0.079 DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 199 Average Difference: 0.841 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 4 Average Difference: 0.208 +/- 0.096 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 209 Average Difference: 0.380 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 199 Average Difference: -0.040 +/- 0.523 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.742 -0.693 RESID 4 (S): N 117.200 117.200 116.361 0.839 RESID 4 (S): CA 58.033 58.033 57.915 0.118 RESID 4 (S): H 8.517 8.517 8.305 0.212 RESID 5 (S): N 117.200 117.200 122.125 -4.925 RESID 5 (S): CA 57.862 57.862 57.888 -0.026 RESID 5 (S): H 8.360 8.360 8.973 -0.613 RESID 6 (D): N 122.367 122.367 123.358 -0.991 RESID 6 (D): CA 53.834 53.834 55.445 -1.611 RESID 6 (D): H 8.319 8.319 7.983 0.336 RESID 7 (K): N 120.499 120.499 118.069 2.430 RESID 7 (K): CA 55.812 55.812 57.007 -1.195 RESID 7 (K): H 8.147 8.147 7.773 0.374 RESID 8 (L): N 123.053 123.053 121.120 1.933 RESID 8 (L): CA 55.461 55.461 55.355 0.105 RESID 8 (L): H 8.763 8.763 8.584 0.179 RESID 9 (Y): N 110.539 110.539 115.734 -5.195 RESID 9 (Y): CA 53.925 53.925 56.198 -2.273 RESID 9 (Y): H 6.704 6.704 7.422 -0.718 RESID 10 (R): N 120.781 120.781 120.491 0.290 RESID 10 (R): CA 54.084 54.084 54.746 -0.662 RESID 10 (R): H 8.290 8.290 8.815 -0.525 RESID 11 (V): N 122.794 122.794 124.638 -1.844 RESID 11 (V): CA 58.094 58.094 59.636 -1.542 RESID 11 (V): H 8.878 8.878 8.772 0.106 RESID 12 (E): N 119.267 119.267 124.204 -4.937 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.367 0.028 RESID 13 (Y): N 118.383 118.383 120.276 -1.893 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.355 -0.557 RESID 14 (A): N 125.582 125.582 127.359 -1.777 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.584 -1.790 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 108.996 3.798 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.674 2.304 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.282 -0.102 RESID 18 (R): H 8.473 8.473 7.567 0.906 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.969 -1.277 RESID 20 (S): CA 56.681 56.681 56.598 0.083 RESID 20 (S): H 8.589 8.589 8.299 0.290 RESID 21 (C): N 125.273 125.273 125.222 0.051 RESID 21 (C): CA 57.694 57.694 59.470 -1.776 RESID 21 (C): H 8.043 8.043 8.723 -0.680 RESID 22 (K): N 128.187 128.187 129.221 -1.034 RESID 22 (K): CA 55.880 55.880 57.596 -1.716 RESID 22 (K): H 8.556 8.556 8.148 0.408 RESID 23 (K): N 121.212 121.212 119.141 2.071 RESID 23 (K): CA 57.076 57.076 58.070 -0.994 RESID 23 (K): H 8.954 8.954 7.882 1.072 RESID 24 (C): N 116.990 116.990 116.893 0.097 RESID 24 (C): CA 58.788 58.788 57.857 0.931 RESID 24 (C): H 8.159 8.159 8.146 0.013 RESID 25 (S): N 116.069 116.069 113.936 2.133 RESID 25 (S): CA 61.034 61.034 60.219 0.815 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.485 -1.885 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.547 3.048 RESID 28 (I): CA 58.173 58.173 58.664 -0.491 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.401 1.662 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.018 0.002 RESID 31 (D): CA 57.374 57.374 56.277 1.097 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.679 1.067 RESID 32 (S): CA 58.427 58.427 58.352 0.075 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.533 -2.436 RESID 33 (L): CA 55.794 55.794 55.418 0.376 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.077 -0.582 RESID 34 (R): H 9.076 9.076 8.589 0.487 RESID 35 (M): N 118.607 118.607 119.336 -0.729 RESID 35 (M): CA 53.003 53.003 54.370 -1.367 RESID 35 (M): H 8.521 8.521 8.643 -0.122 RESID 36 (A): N 123.494 123.494 122.054 1.440 RESID 36 (A): CA 49.299 49.299 50.059 -0.760 RESID 36 (A): H 9.440 9.440 8.802 0.638 RESID 37 (I): N 116.136 116.136 122.240 -6.104 RESID 37 (I): CA 59.805 59.805 59.570 0.235 RESID 37 (I): H 7.849 7.849 7.988 -0.139 RESID 38 (M): N 125.094 125.094 129.080 -3.986 RESID 38 (M): CA 52.292 52.292 57.120 -4.828 RESID 38 (M): H 8.242 8.242 8.339 -0.097 RESID 39 (V): N 121.400 121.400 115.992 5.408 RESID 39 (V): CA 59.383 59.383 60.198 -0.815 RESID 39 (V): H 8.523 8.523 8.055 0.468 RESID 40 (Q): N 123.935 123.935 125.149 -1.214 RESID 40 (Q): CA 55.578 55.578 55.965 -0.387 RESID 40 (Q): H 8.402 8.402 8.728 -0.326 RESID 42 (P): CA 62.881 62.881 65.151 -2.270 RESID 43 (M): N 116.094 116.094 116.605 -0.511 RESID 43 (M): CA 55.596 55.596 55.235 0.361 RESID 43 (M): H 8.014 8.014 7.631 0.383 RESID 44 (F): N 115.285 115.285 114.598 0.687 RESID 44 (F): CA 54.826 54.826 55.187 -0.361 RESID 44 (F): H 7.038 7.038 7.041 -0.003 RESID 45 (D): N 118.794 118.794 121.017 -2.223 RESID 45 (D): CA 53.162 53.162 54.601 -1.439 RESID 45 (D): H 8.373 8.373 8.611 -0.238 RESID 46 (G): N 110.990 110.990 108.930 2.060 RESID 46 (G): CA 44.234 44.234 44.894 -0.660 RESID 46 (G): H 7.382 7.382 8.205 -0.823 RESID 47 (K): N 116.894 116.894 121.535 -4.641 RESID 47 (K): CA 54.030 54.030 55.402 -1.372 RESID 47 (K): H 8.049 8.049 8.472 -0.423 RESID 48 (V): N 116.436 116.436 124.182 -7.746 RESID 48 (V): CA 56.703 56.703 59.193 -2.490 RESID 48 (V): H 8.920 8.920 8.706 0.214 RESID 49 (P): CA 61.596 61.596 61.344 0.252 RESID 50 (H): N 124.294 124.294 123.124 1.170 RESID 50 (H): CA 53.907 53.907 55.061 -1.154 RESID 50 (H): H 8.678 8.678 7.561 1.117 RESID 51 (W): N 121.479 121.479 124.411 -2.932 RESID 51 (W): CA 57.129 57.129 56.808 0.321 RESID 51 (W): H 8.756 8.756 8.154 0.602 RESID 52 (Y): N 114.163 114.163 115.639 -1.476 RESID 52 (Y): CA 56.066 56.066 57.386 -1.321 RESID 52 (Y): H 9.313 9.313 9.189 0.124 RESID 53 (H): N 118.763 118.763 120.689 -1.926 RESID 53 (H): CA 59.604 59.604 58.168 1.436 RESID 53 (H): H 8.838 8.838 8.416 0.422 RESID 54 (F): N 123.038 123.038 124.313 -1.275 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.291 0.210 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.686 -0.467 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.590 -1.851 RESID 56 (C): CA 62.790 62.790 62.285 0.505 RESID 56 (C): H 7.016 7.016 8.314 -1.298 RESID 57 (F): N 117.761 117.761 121.753 -3.992 RESID 57 (F): CA 60.929 60.929 61.749 -0.820 RESID 57 (F): H 8.017 8.017 8.196 -0.179 RESID 58 (W): N 114.702 114.702 114.415 0.287 RESID 58 (W): CA 56.453 56.453 58.081 -1.628 RESID 58 (W): H 6.496 6.496 7.561 -1.065 RESID 59 (K): N 117.393 117.393 118.219 -0.826 RESID 59 (K): CA 56.514 56.514 57.727 -1.213 RESID 59 (K): H 7.539 7.539 7.595 -0.056 RESID 60 (V): N 114.682 114.682 117.953 -3.271 RESID 60 (V): CA 62.105 62.105 62.895 -0.790 RESID 60 (V): H 7.072 7.072 7.380 -0.308 RESID 61 (G): N 105.827 105.827 106.544 -0.717 RESID 61 (G): CA 45.394 45.394 44.564 0.830 RESID 61 (G): H 7.428 7.428 7.443 -0.015 RESID 62 (H): N 119.294 119.294 119.180 0.114 RESID 62 (H): CA 55.540 55.540 56.178 -0.638 RESID 62 (H): H 7.560 7.560 7.297 0.263 RESID 63 (S): N 116.800 116.800 117.518 -0.718 RESID 63 (S): CA 57.052 57.052 57.792 -0.740 RESID 63 (S): H 8.374 8.374 8.632 -0.258 RESID 64 (I): N 125.724 125.724 122.058 3.666 RESID 64 (I): CA 60.192 60.192 61.511 -1.319 RESID 64 (I): H 8.765 8.765 8.752 0.013 RESID 65 (R): N 126.352 126.352 126.800 -0.448 RESID 65 (R): CA 56.787 56.787 57.226 -0.439 RESID 65 (R): H 8.989 8.989 8.828 0.161 RESID 66 (H): N 115.852 115.852 116.774 -0.922 RESID 66 (H): CA 51.801 51.801 52.571 -0.770 RESID 66 (H): H 8.828 8.828 7.824 1.004 RESID 67 (P): CA 65.218 65.218 65.300 -0.082 RESID 68 (D): N 110.757 110.757 116.163 -5.406 RESID 68 (D): CA 54.924 54.924 56.368 -1.444 RESID 68 (D): H 8.534 8.534 8.297 0.237 RESID 69 (V): N 114.622 114.622 113.445 1.177 RESID 69 (V): CA 62.228 62.228 63.637 -1.409 RESID 69 (V): H 7.165 7.165 7.184 -0.019 RESID 70 (E): N 115.759 115.759 119.644 -3.885 RESID 70 (E): CA 57.436 57.436 57.749 -0.313 RESID 70 (E): H 7.841 7.841 7.921 -0.080 RESID 71 (V): N 117.015 117.015 118.871 -1.856 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.638 2.794 RESID 72 (D): CA 55.707 55.707 55.197 0.510 RESID 72 (D): H 9.015 9.015 8.944 0.071 RESID 73 (G): N 112.946 112.946 113.492 -0.546 RESID 73 (G): CA 44.920 44.920 46.141 -1.221 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.140 -0.607 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.700 -3.546 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.297 -0.311 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.917 -1.682 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.283 -0.225 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.421 0.197 RESID 79 (W): N 124.564 124.564 124.727 -0.163 RESID 79 (W): CA 61.693 61.693 60.923 0.770 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.819 -0.334 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.130 2.146 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.638 -3.895 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.428 -1.376 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 119.039 -1.517 RESID 87 (K): CA 58.507 58.507 59.659 -1.152 RESID 87 (K): H 8.643 8.643 8.300 0.343 RESID 88 (T): N 116.017 116.017 115.735 0.282 RESID 88 (T): CA 66.081 66.081 65.759 0.322 RESID 88 (T): H 7.837 7.837 8.107 -0.270 RESID 89 (A): N 123.210 123.210 121.437 1.773 RESID 89 (A): CA 54.197 54.197 54.351 -0.154 RESID 89 (A): H 7.830 7.830 7.613 0.217 RESID 90 (E): N 116.765 116.765 119.046 -2.281 RESID 90 (E): CA 57.866 57.866 57.923 -0.057 RESID 90 (E): H 7.712 7.712 7.408 0.304 RESID 91 (A): N 120.568 120.568 121.970 -1.402 RESID 91 (A): CA 52.512 52.512 52.867 -0.355 RESID 91 (A): H 7.473 7.473 7.758 -0.285 RESID 92 (G): N 106.372 106.372 107.782 -1.410 RESID 92 (G): CA 45.200 45.200 44.337 0.863 RESID 92 (G): H 7.896 7.896 8.301 -0.405 RESID 93 (G): N 106.355 106.355 107.255 -0.900 RESID 93 (G): CA 44.404 44.404 44.840 -0.436 RESID 93 (G): H 7.772 7.772 8.506 -0.734 RESID 94 (V): N 118.147 118.147 121.077 -2.930 RESID 94 (V): CA 61.921 61.921 62.130 -0.209 RESID 94 (V): H 7.838 7.838 7.676 0.162 RESID 95 (T): N 116.905 116.905 118.720 -1.815 RESID 95 (T): CA 61.544 61.544 61.633 -0.089 RESID 95 (T): H 8.147 8.147 8.027 0.120 RESID 96 (G): N 110.815 110.815 112.663 -1.848 RESID 96 (G): CA 44.858 44.858 45.684 -0.827 RESID 96 (G): H 8.318 8.318 8.349 -0.031 RESID 97 (K): N 120.781 120.781 124.231 -3.450 RESID 97 (K): CA 55.966 55.966 55.812 0.154 RESID 97 (K): H 8.245 8.245 8.348 -0.103 RESID 98 (G): N 109.911 109.911 111.197 -1.286 RESID 98 (G): CA 45.016 45.016 45.092 -0.076 RESID 98 (G): H 8.485 8.485 8.540 -0.055 RESID 99 (Q): N 119.745 119.745 120.567 -0.822 RESID 99 (Q): CA 55.478 55.478 55.244 0.234 RESID 99 (Q): H 8.291 8.291 8.374 -0.083 RESID 100 (D): N 120.767 120.767 120.126 0.641 RESID 100 (D): CA 54.258 54.258 54.005 0.253 RESID 100 (D): H 8.372 8.372 7.851 0.521 RESID 101 (G): N 108.642 108.642 111.461 -2.819 RESID 101 (G): CA 45.087 45.087 44.566 0.521 RESID 101 (G): H 8.273 8.273 8.149 0.124 RESID 102 (I): N 119.653 119.653 121.565 -1.912 RESID 102 (I): CA 61.114 61.114 61.243 -0.129 RESID 102 (I): H 7.990 7.990 8.260 -0.270 RESID 103 (G): N 112.288 112.288 113.856 -1.568 RESID 103 (G): CA 44.990 44.990 44.789 0.201 RESID 103 (G): H 8.517 8.517 8.559 -0.042 RESID 104 (S): N 115.552 115.552 117.699 -2.147 RESID 104 (S): CA 58.120 58.120 58.694 -0.574 RESID 104 (S): H 8.163 8.163 8.281 -0.118 RESID 105 (K): N 122.601 122.601 119.927 2.674 RESID 105 (K): CA 56.058 56.058 56.093 -0.035 RESID 105 (K): H 8.337 8.337 8.517 -0.180 RESID 106 (A): N 124.219 124.219 123.456 0.763 RESID 106 (A): CA 52.213 52.213 51.832 0.381 RESID 106 (A): H 8.153 8.153 7.685 0.468 RESID 107 (E): N 119.472 119.472 120.287 -0.815 RESID 107 (E): CA 55.794 55.794 57.255 -1.461 RESID 107 (E): H 8.239 8.239 8.509 -0.270 RESID 108 (K): N 123.677 123.677 122.118 1.559 RESID 108 (K): CA 56.383 56.383 56.142 0.241 RESID 108 (K): H 8.605 8.605 8.204 0.401 RESID 109 (T): N 115.958 115.958 116.829 -0.871 RESID 109 (T): CA 62.041 62.041 63.164 -1.123 RESID 109 (T): H 8.021 8.021 7.565 0.456 RESID 110 (L): N 127.056 127.056 127.451 -0.395 RESID 110 (L): CA 54.258 54.258 55.310 -1.052 RESID 110 (L): H 8.920 8.920 8.241 0.679 RESID 111 (G): N 106.863 106.863 108.383 -1.520 RESID 111 (G): CA 45.622 45.622 45.212 0.410 RESID 111 (G): H 8.418 8.418 8.611 -0.193 RESID 112 (D): N 115.365 115.365 118.582 -3.217 RESID 112 (D): CA 53.565 53.565 54.105 -0.540 RESID 112 (D): H 8.680 8.680 8.093 0.587 RESID 113 (F): N 115.749 115.749 118.045 -2.296 RESID 113 (F): CA 56.112 56.112 56.261 -0.149 RESID 113 (F): H 7.232 7.232 7.511 -0.279 RESID 114 (A): N 123.603 123.603 124.604 -1.001 RESID 114 (A): CA 50.537 50.537 50.398 0.139 RESID 114 (A): H 8.392 8.392 8.835 -0.443 RESID 115 (A): N 118.473 118.473 122.512 -4.039 RESID 115 (A): CA 50.203 50.203 50.756 -0.553 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.074 -6.227 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.133 -2.834 RESID 117 (Y): CA 57.752 57.752 58.105 -0.353 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.339 -1.753 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.701 0.589 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.383 0.149 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.212 3.782 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.732 3.662 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.569 -0.067 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.613 0.781 RESID 126 (K): CA 55.136 55.136 56.481 -1.345 RESID 126 (K): H 8.638 8.638 8.114 0.524 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.668 1.486 RESID 128 (C): N 119.591 119.591 117.538 2.053 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.449 -0.153 RESID 129 (M): CA 56.505 56.505 56.607 -0.102 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.982 -0.919 RESID 130 (E): CA 54.534 54.534 55.698 -1.164 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.754 -3.282 RESID 131 (K): CA 56.014 56.014 56.889 -0.875 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.674 -2.433 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.182 1.748 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.433 -1.222 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.878 -2.679 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.089 -0.453 RESID 137 (V): CA 64.089 64.089 63.599 0.490 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.758 -0.143 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.678 3.088 RESID 140 (S): CA 54.504 54.504 57.242 -2.738 RESID 140 (S): H 9.278 9.278 8.748 0.530 RESID 141 (K): N 118.714 118.714 124.715 -6.001 RESID 141 (K): CA 54.680 54.680 54.205 0.475 RESID 141 (K): H 7.840 7.840 8.162 -0.322 RESID 142 (K): N 126.494 126.494 124.832 1.662 RESID 142 (K): CA 54.522 54.522 57.267 -2.745 RESID 142 (K): H 8.063 8.063 8.275 -0.212 RESID 143 (M): N 119.894 119.894 121.983 -2.089 RESID 143 (M): CA 54.675 54.675 53.968 0.707 RESID 143 (M): H 8.804 8.804 8.726 0.078 RESID 144 (V): N 122.028 122.028 122.055 -0.027 RESID 144 (V): CA 61.645 61.645 61.050 0.595 RESID 144 (V): H 8.193 8.193 8.562 -0.369 RESID 145 (D): N 131.694 131.694 127.499 4.195 RESID 145 (D): CA 50.326 50.326 51.635 -1.309 RESID 145 (D): H 9.811 9.811 8.705 1.106 RESID 146 (P): HA 4.108 4.108 4.343 -0.235 RESID 146 (P): CA 64.107 64.107 64.441 -0.334 RESID 147 (E): N 115.294 115.294 117.211 -1.917 RESID 147 (E): CA 56.541 56.541 57.250 -0.709 RESID 147 (E): H 8.320 8.320 8.725 -0.405 RESID 148 (K): N 117.929 117.929 119.089 -1.160 RESID 148 (K): CA 53.097 53.097 53.567 -0.470 RESID 148 (K): H 7.660 7.660 7.351 0.309 RESID 149 (P): HA 4.233 4.233 4.431 -0.198 RESID 149 (P): CA 64.886 64.886 64.334 0.552 RESID 150 (Q): N 119.531 119.531 115.746 3.785 RESID 150 (Q): CA 56.883 56.883 57.678 -0.795 RESID 150 (Q): H 9.378 9.378 8.420 0.958 RESID 151 (L): N 117.441 117.441 114.798 2.643 RESID 151 (L): CA 54.333 54.333 54.849 -0.516 RESID 151 (L): H 7.142 7.142 7.394 -0.252 RESID 152 (G): N 103.991 103.991 107.166 -3.175 RESID 152 (G): CA 44.272 44.272 44.912 -0.640 RESID 152 (G): H 7.441 7.441 7.477 -0.036 RESID 153 (M): N 120.094 120.094 120.148 -0.054 RESID 153 (M): CA 55.456 55.456 56.272 -0.816 RESID 153 (M): H 8.224 8.224 8.436 -0.212 RESID 154 (I): N 121.419 121.419 125.577 -4.158 RESID 154 (I): CA 58.867 58.867 59.242 -0.375 RESID 154 (I): H 8.168 8.168 8.744 -0.576 RESID 155 (D): N 118.739 118.739 128.285 -9.546 RESID 155 (D): CA 55.803 55.803 54.580 1.223 RESID 155 (D): H 7.966 7.966 8.593 -0.627 RESID 156 (R): N 123.603 123.603 124.280 -0.677 RESID 156 (R): CA 54.689 54.689 55.043 -0.354 RESID 156 (R): H 7.803 7.803 8.160 -0.357 RESID 157 (W): N 122.394 122.394 125.920 -3.526 RESID 157 (W): CA 56.769 56.769 56.444 0.325 RESID 157 (W): H 8.527 8.527 8.252 0.275 RESID 158 (Y): N 114.400 114.400 114.346 0.054 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.100 0.652 RESID 159 (H): N 120.603 120.603 121.407 -0.804 RESID 159 (H): CA 57.330 57.330 55.456 1.874 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.193 -0.097 RESID 160 (P): CA 67.118 67.118 65.705 1.413 RESID 161 (G): N 102.275 102.275 107.729 -5.454 RESID 161 (G): CA 46.543 46.543 47.160 -0.617 RESID 161 (G): H 9.233 9.233 8.637 0.596 RESID 162 (C): N 122.207 122.207 121.638 0.569 RESID 162 (C): CA 62.166 62.166 62.302 -0.136 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.010 2.825 RESID 163 (F): CA 60.820 60.820 61.742 -0.922 RESID 163 (F): H 8.659 8.659 8.637 0.022 RESID 164 (V): N 115.858 115.858 119.577 -3.719 RESID 164 (V): CA 66.673 66.673 66.591 0.081 RESID 164 (V): H 8.235 8.235 8.356 -0.121 RESID 165 (K): N 118.473 118.473 119.709 -1.236 RESID 165 (K): CA 58.727 58.727 59.305 -0.578 RESID 165 (K): H 7.511 7.511 7.958 -0.447 RESID 166 (N): N 115.649 115.649 115.723 -0.074 RESID 166 (N): CA 52.635 52.635 52.675 -0.040 RESID 166 (N): H 7.171 7.171 7.412 -0.241 RESID 167 (R): N 119.145 119.145 120.080 -0.935 RESID 167 (R): CA 60.481 60.481 60.108 0.374 RESID 167 (R): H 7.119 7.119 7.501 -0.382 RESID 168 (E): N 118.509 118.509 119.514 -1.005 RESID 168 (E): CA 59.103 59.103 59.497 -0.394 RESID 168 (E): H 8.424 8.424 8.549 -0.125 RESID 169 (E): N 122.739 122.739 119.890 2.849 RESID 169 (E): CA 58.892 58.892 58.253 0.639 RESID 169 (E): H 8.395 8.395 8.470 -0.075 RESID 170 (L): N 115.955 115.955 116.435 -0.480 RESID 170 (L): CA 54.925 54.925 54.694 0.231 RESID 170 (L): H 7.761 7.761 7.663 0.098 RESID 171 (G): N 106.618 106.618 106.399 0.219 RESID 171 (G): CA 45.188 45.188 45.517 -0.329 RESID 171 (G): H 7.734 7.734 7.711 0.023 RESID 172 (F): N 123.738 123.738 121.289 2.449 RESID 172 (F): CA 57.734 57.734 56.035 1.699 RESID 172 (F): H 8.125 8.125 8.158 -0.033 RESID 173 (R): N 126.794 126.794 125.259 1.535 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.599 -1.674 RESID 174 (P): HA 4.175 4.175 4.503 -0.328 RESID 174 (P): CA 65.163 65.163 65.260 -0.097 RESID 175 (E): N 112.619 112.619 117.181 -4.562 RESID 175 (E): CA 56.944 56.944 56.847 0.097 RESID 175 (E): H 8.966 8.966 8.489 0.477 RESID 176 (Y): N 122.386 122.386 119.412 2.974 RESID 176 (Y): CA 52.993 52.993 58.854 -5.861 RESID 176 (Y): H 7.514 7.514 7.080 0.434 RESID 177 (S): N 112.252 112.252 116.576 -4.324 RESID 177 (S): CA 55.415 55.415 56.035 -0.620 RESID 177 (S): H 8.126 8.126 9.632 -1.506 RESID 178 (A): N 121.897 121.897 124.342 -2.445 RESID 178 (A): CA 53.959 53.959 55.353 -1.394 RESID 178 (A): H 8.449 8.449 8.539 -0.090 RESID 179 (S): N 106.363 106.363 111.073 -4.710 RESID 179 (S): CA 58.892 58.892 59.768 -0.876 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.246 -0.906 RESID 180 (Q): CA 55.953 55.953 55.616 0.337 RESID 180 (Q): H 7.598 7.598 7.324 0.274 RESID 181 (L): N 119.508 119.508 121.451 -1.943 RESID 181 (L): CA 55.136 55.136 55.255 -0.119 RESID 181 (L): H 7.652 7.652 7.488 0.164 RESID 182 (K): N 128.519 128.519 125.113 3.406 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.713 0.376 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.393 -0.491 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.297 -0.470 RESID 184 (F): CA 61.614 61.614 61.996 -0.383 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.533 -6.880 RESID 185 (S): CA 60.578 60.578 61.425 -0.847 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 121.333 -1.495 RESID 186 (L): CA 54.698 54.698 54.573 0.125 RESID 186 (L): H 7.401 7.401 7.340 0.061 RESID 187 (L): N 118.799 118.799 120.059 -1.260 RESID 187 (L): CA 54.130 54.130 53.753 0.377 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.381 -0.272 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.258 -1.773 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.280 -0.699 RESID 191 (D): CA 57.005 57.005 57.298 -0.293 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.949 -0.709 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.846 -0.837 RESID 195 (L): CA 57.254 57.254 57.838 -0.584 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.261 -0.342 RESID 196 (K): CA 59.454 59.454 59.608 -0.153 RESID 196 (K): H 8.421 8.421 8.158 0.263 RESID 197 (K): N 115.298 115.298 118.984 -3.686 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.828 -0.506 RESID 198 (Q): N 115.826 115.826 117.167 -1.341 RESID 198 (Q): CA 57.281 57.281 57.242 0.039 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.472 -4.644 RESID 199 (L): CA 51.380 51.380 52.096 -0.716 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 63.432 0.095 RESID 201 (G): N 108.409 108.409 107.665 0.744 RESID 201 (G): CA 44.297 44.297 44.674 -0.377 RESID 201 (G): H 8.370 8.370 8.151 0.219 RESID 202 (V): N 120.044 120.044 121.868 -1.824 RESID 202 (V): CA 61.298 61.298 60.269 1.029 RESID 202 (V): H 8.050 8.050 7.789 0.261 RESID 203 (K): N 124.891 124.891 120.959 3.932 RESID 203 (K): CA 55.636 55.636 57.754 -2.118 RESID 203 (K): H 8.350 8.350 8.746 -0.396 RESID 204 (S): N 117.895 117.895 111.234 6.661 RESID 204 (S): CA 57.849 57.849 58.086 -0.237 RESID 204 (S): H 8.375 8.375 8.505 -0.130 RESID 205 (E): N 123.136 123.136 122.825 0.311 RESID 205 (E): CA 56.237 56.237 56.120 0.117 RESID 205 (E): H 8.516 8.516 8.349 0.167 RESID 206 (G): N 109.546 109.546 109.055 0.491 RESID 206 (G): CA 44.867 44.867 44.711 0.156 RESID 206 (G): H 8.378 8.378 8.280 0.098 RESID 207 (K): N 120.795 120.795 120.258 0.537 RESID 207 (K): CA 55.675 55.675 55.935 -0.260 RESID 207 (K): H 8.120 8.120 8.257 -0.137 RESID 208 (R): N 122.719 122.719 120.497 2.222 RESID 208 (R): CA 55.610 55.610 56.169 -0.559 RESID 208 (R): H 8.403 8.403 8.535 -0.132 RESID 209 (K): N 122.771 122.771 119.682 3.089 RESID 209 (K): CA 56.294 56.294 57.578 -1.284 RESID 209 (K): H 8.344 8.344 8.444 -0.100 RESID 210 (G): N 110.488 110.488 109.186 1.302 RESID 210 (G): CA 45.060 45.060 44.663 0.397 RESID 210 (G): H 8.587 8.587 8.161 0.426 RESID 211 (D): N 120.011 120.011 119.700 0.311 RESID 211 (D): CA 53.933 53.933 53.301 0.632 RESID 211 (D): H 8.192 8.192 7.868 0.324 RESID 212 (E): N 120.328 120.328 120.405 -0.077 RESID 212 (E): CA 56.435 56.435 57.155 -0.720 RESID 212 (E): H 8.386 8.386 8.595 -0.209 RESID 213 (V): N 119.504 119.504 120.920 -1.416 RESID 213 (V): CA 61.539 61.539 62.299 -0.760 RESID 213 (V): H 8.070 8.070 7.895 0.175 N HA C CA CB H RESID 4 (S): 0.839 ----- ----- 0.118 ----- 0.212 RESID 5 (S): -4.925 ----- ----- -0.026 ----- -0.613 RESID 6 (D): -0.991 ----- ----- -1.611 ----- 0.336 RESID 7 (K): 2.430 ----- ----- -1.195 ----- 0.374 RESID 8 (L): 1.933 ----- ----- 0.105 ----- 0.179 RESID 9 (Y): -5.195 ----- ----- -2.273 ----- -0.718 RESID 10 (R): 0.290 ----- ----- -0.662 ----- -0.525 RESID 11 (V): -1.844 ----- ----- -1.542 ----- 0.106 RESID 12 (E): -4.937 ----- ----- -0.520 ----- 0.028 RESID 13 (Y): -1.893 ----- ----- -0.637 ----- -0.557 RESID 14 (A): -1.777 ----- ----- 0.870 ----- 0.645 RESID 15 (K): -1.790 ----- ----- -0.482 ----- -1.949 RESID 16 (S): 3.798 ----- ----- 0.040 ----- 0.313 RESID 17 (G): 2.304 ----- ----- 0.112 ----- 0.428 RESID 18 (R): -4.665 ----- ----- -0.102 ----- 0.906 RESID 19 (A): 0.963 ----- ----- -0.513 ----- 0.706 RESID 20 (S): -1.277 ----- ----- 0.083 ----- 0.290 RESID 21 (C): 0.051 ----- ----- -1.776 ----- -0.680 RESID 22 (K): -1.034 ----- ----- -1.716 ----- 0.408 RESID 23 (K): 2.071 ----- ----- -0.994 ----- 1.072 RESID 24 (C): 0.097 ----- ----- 0.931 ----- 0.013 RESID 25 (S): 2.133 ----- ----- 0.815 ----- -0.185 RESID 26 (E): -1.885 ----- ----- -1.631 ----- 0.691 RESID 27 (S): 0.536 ----- ----- 0.052 ----- 0.059 RESID 28 (I): 3.048 ----- ----- -0.491 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.662 ----- ----- -0.187 ----- 0.425 RESID 31 (D): 0.002 ----- ----- 1.097 ----- 0.216 RESID 32 (S): 1.067 ----- ----- 0.075 ----- 0.135 RESID 33 (L): -2.436 ----- ----- 0.376 ----- 0.097 RESID 34 (R): 0.121 ----- ----- -0.582 ----- 0.487 RESID 35 (M): -0.729 ----- ----- -1.367 ----- -0.122 RESID 36 (A): 1.440 ----- ----- -0.760 ----- 0.638 RESID 37 (I): -6.104 ----- ----- 0.235 ----- -0.139 RESID 38 (M): -3.986 ----- ----- -4.828 ----- -0.097 RESID 39 (V): 5.408 ----- ----- -0.815 ----- 0.468 RESID 40 (Q): -1.214 ----- ----- -0.387 ----- -0.326 RESID 42 (P): ----- ----- ----- -2.270 ----- ----- RESID 43 (M): -0.511 ----- ----- 0.361 ----- 0.383 RESID 44 (F): 0.687 ----- ----- -0.361 ----- -0.003 RESID 45 (D): -2.223 ----- ----- -1.439 ----- -0.238 RESID 46 (G): 2.060 ----- ----- -0.660 ----- -0.823 RESID 47 (K): -4.641 ----- ----- -1.372 ----- -0.423 RESID 48 (V): -7.746 ----- ----- -2.490 ----- 0.214 RESID 49 (P): ----- ----- ----- 0.252 ----- ----- RESID 50 (H): 1.170 ----- ----- -1.154 ----- 1.117 RESID 51 (W): -2.932 ----- ----- 0.321 ----- 0.602 RESID 52 (Y): -1.476 ----- ----- -1.321 ----- 0.124 RESID 53 (H): -1.926 ----- ----- 1.436 ----- 0.422 RESID 54 (F): -1.275 ----- ----- 0.978 ----- 0.210 RESID 55 (S): -5.985 ----- ----- -0.467 ----- 0.519 RESID 56 (C): -1.851 ----- ----- 0.505 ----- -1.298 RESID 57 (F): -3.992 ----- ----- -0.820 ----- -0.179 RESID 58 (W): 0.287 ----- ----- -1.628 ----- -1.065 RESID 59 (K): -0.826 ----- ----- -1.213 ----- -0.056 RESID 60 (V): -3.271 ----- ----- -0.790 ----- -0.308 RESID 61 (G): -0.717 ----- ----- 0.830 ----- -0.015 RESID 62 (H): 0.114 ----- ----- -0.638 ----- 0.263 RESID 63 (S): -0.718 ----- ----- -0.740 ----- -0.258 RESID 64 (I): 3.666 ----- ----- -1.319 ----- 0.013 RESID 65 (R): -0.448 ----- ----- -0.439 ----- 0.161 RESID 66 (H): -0.922 ----- ----- -0.770 ----- 1.004 RESID 67 (P): ----- ----- ----- -0.082 ----- ----- RESID 68 (D): -5.406 ----- ----- -1.444 ----- 0.237 RESID 69 (V): 1.177 ----- ----- -1.409 ----- -0.019 RESID 70 (E): -3.885 ----- ----- -0.313 ----- -0.080 RESID 71 (V): -1.856 ----- ----- -0.801 ----- -0.095 RESID 72 (D): 2.794 ----- ----- 0.510 ----- 0.071 RESID 73 (G): -0.546 ----- ----- -1.221 ----- -0.083 RESID 74 (F): -0.607 ----- ----- 0.486 ----- -0.053 RESID 75 (S): -3.546 ----- ----- -0.486 ----- -0.155 RESID 76 (E): -1.133 ----- ----- -0.311 ----- -0.126 RESID 77 (L): -1.682 ----- ----- -0.929 ----- -0.225 RESID 78 (R): -0.736 ----- ----- 0.360 ----- 0.197 RESID 79 (W): -0.163 ----- ----- 0.770 ----- 0.050 RESID 80 (D): -0.334 ----- ----- -0.701 ----- 0.296 RESID 81 (D): -0.965 ----- ----- -0.318 ----- -0.486 RESID 82 (Q): 2.146 ----- ----- 0.445 ----- 0.370 RESID 83 (Q): -3.895 ----- ----- -0.548 ----- -0.089 RESID 84 (K): -1.376 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.059 ----- ----- -0.600 ----- 0.288 RESID 86 (K): -2.255 ----- ----- 0.070 ----- 0.252 RESID 87 (K): -1.517 ----- ----- -1.152 ----- 0.343 RESID 88 (T): 0.282 ----- ----- 0.322 ----- -0.270 RESID 89 (A): 1.773 ----- ----- -0.154 ----- 0.217 RESID 90 (E): -2.281 ----- ----- -0.057 ----- 0.304 RESID 91 (A): -1.402 ----- ----- -0.355 ----- -0.285 RESID 92 (G): -1.410 ----- ----- 0.863 ----- -0.405 RESID 93 (G): -0.900 ----- ----- -0.436 ----- -0.734 RESID 94 (V): -2.930 ----- ----- -0.209 ----- 0.162 RESID 95 (T): -1.815 ----- ----- -0.089 ----- 0.120 RESID 96 (G): -1.848 ----- ----- -0.827 ----- -0.031 RESID 97 (K): -3.450 ----- ----- 0.154 ----- -0.103 RESID 98 (G): -1.286 ----- ----- -0.076 ----- -0.055 RESID 99 (Q): -0.822 ----- ----- 0.234 ----- -0.083 RESID 100 (D): 0.641 ----- ----- 0.253 ----- 0.521 RESID 101 (G): -2.819 ----- ----- 0.521 ----- 0.124 RESID 102 (I): -1.912 ----- ----- -0.129 ----- -0.270 RESID 103 (G): -1.568 ----- ----- 0.201 ----- -0.042 RESID 104 (S): -2.147 ----- ----- -0.574 ----- -0.118 RESID 105 (K): 2.674 ----- ----- -0.035 ----- -0.180 RESID 106 (A): 0.763 ----- ----- 0.381 ----- 0.468 RESID 107 (E): -0.815 ----- ----- -1.461 ----- -0.270 RESID 108 (K): 1.559 ----- ----- 0.241 ----- 0.401 RESID 109 (T): -0.871 ----- ----- -1.123 ----- 0.456 RESID 110 (L): -0.395 ----- ----- -1.052 ----- 0.679 RESID 111 (G): -1.520 ----- ----- 0.410 ----- -0.193 RESID 112 (D): -3.217 ----- ----- -0.540 ----- 0.587 RESID 113 (F): -2.296 ----- ----- -0.149 ----- -0.279 RESID 114 (A): -1.001 ----- ----- 0.139 ----- -0.443 RESID 115 (A): -4.039 ----- ----- -0.553 ----- 0.075 RESID 116 (E): -6.227 ----- ----- -0.597 ----- 0.349 RESID 117 (Y): -2.834 ----- ----- -0.353 ----- -0.505 RESID 118 (A): -1.753 ----- ----- 0.581 ----- 0.589 RESID 119 (K): -2.283 ----- ----- -0.504 ----- -1.989 RESID 120 (S): 3.883 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.598 ----- ----- 0.149 ----- 1.113 RESID 123 (S): 3.782 ----- ----- -0.293 ----- 1.758 RESID 124 (T): 3.662 ----- ----- -0.156 ----- 0.789 RESID 125 (C): -0.067 ----- ----- -1.400 ----- -0.229 RESID 126 (K): 0.781 ----- ----- -1.345 ----- 0.524 RESID 127 (G): 4.141 ----- ----- -0.487 ----- 1.486 RESID 128 (C): 2.053 ----- ----- 0.771 ----- 0.409 RESID 129 (M): -0.153 ----- ----- -0.102 ----- -0.078 RESID 130 (E): -0.919 ----- ----- -1.164 ----- 0.825 RESID 131 (K): -3.282 ----- ----- -0.875 ----- 0.011 RESID 132 (I): -2.433 ----- ----- -0.528 ----- 0.150 RESID 133 (E): 1.748 ----- ----- 1.084 ----- 0.158 RESID 134 (K): -1.222 ----- ----- -0.130 ----- -0.324 RESID 135 (G): -1.334 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.679 ----- ----- -1.713 ----- -0.191 RESID 137 (V): -0.453 ----- ----- 0.490 ----- 0.125 RESID 138 (R): -3.112 ----- ----- -0.989 ----- 0.374 RESID 139 (L): -0.143 ----- ----- -0.723 ----- 0.176 RESID 140 (S): 3.088 ----- ----- -2.738 ----- 0.530 RESID 141 (K): -6.001 ----- ----- 0.475 ----- -0.322 RESID 142 (K): 1.662 ----- ----- -2.745 ----- -0.212 RESID 143 (M): -2.089 ----- ----- 0.707 ----- 0.078 RESID 144 (V): -0.027 ----- ----- 0.595 ----- -0.369 RESID 145 (D): 4.195 ----- ----- -1.309 ----- 1.106 RESID 146 (P): ----- -0.235 ----- -0.334 ----- ----- RESID 147 (E): -1.917 ----- ----- -0.709 ----- -0.405 RESID 148 (K): -1.160 ----- ----- -0.470 ----- 0.309 RESID 149 (P): ----- -0.198 ----- 0.552 ----- ----- RESID 150 (Q): 3.785 ----- ----- -0.795 ----- 0.958 RESID 151 (L): 2.643 ----- ----- -0.516 ----- -0.252 RESID 152 (G): -3.175 ----- ----- -0.640 ----- -0.036 RESID 153 (M): -0.054 ----- ----- -0.816 ----- -0.212 RESID 154 (I): -4.158 ----- ----- -0.375 ----- -0.576 RESID 155 (D): -9.546 ----- ----- 1.223 ----- -0.627 RESID 156 (R): -0.677 ----- ----- -0.354 ----- -0.357 RESID 157 (W): -3.526 ----- ----- 0.325 ----- 0.275 RESID 158 (Y): 0.054 ----- ----- -1.480 ----- 0.652 RESID 159 (H): -0.804 ----- ----- 1.874 ----- 1.263 RESID 160 (P): ----- -0.097 ----- 1.413 ----- ----- RESID 161 (G): -5.454 ----- ----- -0.617 ----- 0.596 RESID 162 (C): 0.569 ----- ----- -0.136 ----- -1.032 RESID 163 (F): 2.825 ----- ----- -0.922 ----- 0.022 RESID 164 (V): -3.719 ----- ----- 0.081 ----- -0.121 RESID 165 (K): -1.236 ----- ----- -0.578 ----- -0.447 RESID 166 (N): -0.074 ----- ----- -0.040 ----- -0.241 RESID 167 (R): -0.935 ----- ----- 0.374 ----- -0.382 RESID 168 (E): -1.005 ----- ----- -0.394 ----- -0.125 RESID 169 (E): 2.849 ----- ----- 0.639 ----- -0.075 RESID 170 (L): -0.480 ----- ----- 0.231 ----- 0.098 RESID 171 (G): 0.219 ----- ----- -0.329 ----- 0.023 RESID 172 (F): 2.449 ----- ----- 1.699 ----- -0.033 RESID 173 (R): 1.535 ----- ----- -0.848 ----- -1.674 RESID 174 (P): ----- -0.328 ----- -0.097 ----- ----- RESID 175 (E): -4.562 ----- ----- 0.097 ----- 0.477 RESID 176 (Y): 2.974 ----- ----- -5.861 ----- 0.434 RESID 177 (S): -4.324 ----- ----- -0.620 ----- -1.506 RESID 178 (A): -2.445 ----- ----- -1.394 ----- -0.090 RESID 179 (S): -4.710 ----- ----- -0.876 ----- -0.767 RESID 180 (Q): -0.906 ----- ----- 0.337 ----- 0.274 RESID 181 (L): -1.943 ----- ----- -0.119 ----- 0.164 RESID 182 (K): 3.406 ----- ----- 0.595 ----- 0.376 RESID 183 (G): -0.995 ----- ----- -0.491 ----- 0.222 RESID 184 (F): -0.470 ----- ----- -0.383 ----- -0.020 RESID 185 (S): -6.880 ----- ----- -0.847 ----- -0.446 RESID 186 (L): -1.495 ----- ----- 0.125 ----- 0.061 RESID 187 (L): -1.260 ----- ----- 0.377 ----- -0.151 RESID 188 (A): -1.798 ----- ----- -0.401 ----- 0.354 RESID 189 (T): 1.151 ----- ----- -0.272 ----- 0.315 RESID 190 (E): -1.773 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.699 ----- ----- -0.293 ----- -0.635 RESID 192 (K): 0.821 ----- ----- 0.376 ----- 0.344 RESID 193 (E): -3.881 ----- ----- -0.861 ----- 0.074 RESID 194 (A): -0.709 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.837 ----- ----- -0.584 ----- 0.361 RESID 196 (K): -0.342 ----- ----- -0.153 ----- 0.263 RESID 197 (K): -3.686 ----- ----- -0.923 ----- -0.506 RESID 198 (Q): -1.341 ----- ----- 0.039 ----- -0.373 RESID 199 (L): -4.644 ----- ----- -0.716 ----- -0.258 RESID 200 (P): ----- ----- ----- 0.095 ----- ----- RESID 201 (G): 0.744 ----- ----- -0.377 ----- 0.219 RESID 202 (V): -1.824 ----- ----- 1.029 ----- 0.261 RESID 203 (K): 3.932 ----- ----- -2.118 ----- -0.396 RESID 204 (S): 6.661 ----- ----- -0.237 ----- -0.130 RESID 205 (E): 0.311 ----- ----- 0.117 ----- 0.167 RESID 206 (G): 0.491 ----- ----- 0.156 ----- 0.098 RESID 207 (K): 0.537 ----- ----- -0.260 ----- -0.137 RESID 208 (R): 2.222 ----- ----- -0.559 ----- -0.132 RESID 209 (K): 3.089 ----- ----- -1.284 ----- -0.100 RESID 210 (G): 1.302 ----- ----- 0.397 ----- 0.426 RESID 211 (D): 0.311 ----- ----- 0.632 ----- 0.324 RESID 212 (E): -0.077 ----- ----- -0.720 ----- -0.209 RESID 213 (V): -1.416 ----- ----- -0.760 ----- 0.175 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 199 Average Difference: 0.821 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 4 Average Difference: 0.215 +/- 0.095 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: 1.002 ppm Count: 209 Average Difference: 0.389 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.040 +/- 0.522 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.312 -0.263 RESID 4 (S): N 117.200 117.200 115.560 1.640 RESID 4 (S): CA 58.033 58.033 57.330 0.703 RESID 4 (S): H 8.517 8.517 8.019 0.498 RESID 5 (S): N 117.200 117.200 119.960 -2.760 RESID 5 (S): CA 57.862 57.862 57.736 0.126 RESID 5 (S): H 8.360 8.360 7.699 0.661 RESID 6 (D): N 122.367 122.367 123.280 -0.913 RESID 6 (D): CA 53.834 53.834 55.409 -1.575 RESID 6 (D): H 8.319 8.319 8.657 -0.338 RESID 7 (K): N 120.499 120.499 120.068 0.431 RESID 7 (K): CA 55.812 55.812 56.598 -0.786 RESID 7 (K): H 8.147 8.147 7.634 0.513 RESID 8 (L): N 123.053 123.053 121.316 1.737 RESID 8 (L): CA 55.461 55.461 55.343 0.118 RESID 8 (L): H 8.763 8.763 8.586 0.177 RESID 9 (Y): N 110.539 110.539 115.951 -5.412 RESID 9 (Y): CA 53.925 53.925 56.181 -2.256 RESID 9 (Y): H 6.704 6.704 7.421 -0.717 RESID 10 (R): N 120.781 120.781 120.488 0.293 RESID 10 (R): CA 54.084 54.084 54.745 -0.661 RESID 10 (R): H 8.290 8.290 8.812 -0.522 RESID 11 (V): N 122.794 122.794 124.650 -1.856 RESID 11 (V): CA 58.094 58.094 59.640 -1.546 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.225 -4.958 RESID 12 (E): CA 54.241 54.241 54.758 -0.517 RESID 12 (E): H 8.395 8.395 8.368 0.027 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.438 -0.626 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.360 -1.778 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.690 2.288 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 120.387 -5.193 RESID 18 (R): CA 56.180 56.180 56.287 -0.107 RESID 18 (R): H 8.473 8.473 7.595 0.878 RESID 19 (A): N 123.894 123.894 124.039 -0.145 RESID 19 (A): CA 51.704 51.704 52.191 -0.486 RESID 19 (A): H 8.773 8.773 8.100 0.673 RESID 20 (S): N 116.692 116.692 118.016 -1.324 RESID 20 (S): CA 56.681 56.681 56.309 0.372 RESID 20 (S): H 8.589 8.589 8.319 0.270 RESID 21 (C): N 125.273 125.273 125.244 0.029 RESID 21 (C): CA 57.694 57.694 59.428 -1.734 RESID 21 (C): H 8.043 8.043 8.747 -0.704 RESID 22 (K): N 128.187 128.187 129.233 -1.046 RESID 22 (K): CA 55.880 55.880 57.509 -1.629 RESID 22 (K): H 8.556 8.556 8.192 0.364 RESID 23 (K): N 121.212 121.212 119.189 2.023 RESID 23 (K): CA 57.076 57.076 58.043 -0.967 RESID 23 (K): H 8.954 8.954 7.888 1.066 RESID 24 (C): N 116.990 116.990 116.794 0.196 RESID 24 (C): CA 58.788 58.788 57.852 0.936 RESID 24 (C): H 8.159 8.159 8.153 0.006 RESID 25 (S): N 116.069 116.069 113.905 2.164 RESID 25 (S): CA 61.034 61.034 60.174 0.860 RESID 25 (S): H 8.079 8.079 8.255 -0.176 RESID 26 (E): N 120.600 120.600 122.671 -2.071 RESID 26 (E): CA 55.136 55.136 57.027 -1.891 RESID 26 (E): H 8.249 8.249 7.567 0.682 RESID 27 (S): N 116.320 116.320 115.900 0.420 RESID 27 (S): CA 58.834 58.834 58.783 0.051 RESID 27 (S): H 8.712 8.712 8.665 0.047 RESID 28 (I): N 126.595 126.595 123.547 3.048 RESID 28 (I): CA 58.173 58.173 58.669 -0.496 RESID 28 (I): H 8.420 8.420 9.043 -0.623 RESID 29 (P): CA 62.579 62.579 62.181 0.398 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.023 -0.003 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.686 1.060 RESID 32 (S): CA 58.427 58.427 58.360 0.067 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.547 -2.450 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.084 -0.589 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.346 -0.739 RESID 35 (M): CA 53.003 53.003 54.384 -1.381 RESID 35 (M): H 8.521 8.521 8.659 -0.138 RESID 36 (A): N 123.494 123.494 122.082 1.412 RESID 36 (A): CA 49.299 49.299 50.047 -0.748 RESID 36 (A): H 9.440 9.440 8.809 0.631 RESID 37 (I): N 116.136 116.136 122.027 -5.891 RESID 37 (I): CA 59.805 59.805 59.621 0.184 RESID 37 (I): H 7.849 7.849 8.030 -0.181 RESID 38 (M): N 125.094 125.094 128.914 -3.820 RESID 38 (M): CA 52.292 52.292 56.464 -4.172 RESID 38 (M): H 8.242 8.242 8.574 -0.332 RESID 39 (V): N 121.400 121.400 118.377 3.023 RESID 39 (V): CA 59.383 59.383 61.535 -2.152 RESID 39 (V): H 8.523 8.523 7.585 0.938 RESID 40 (Q): N 123.935 123.935 126.777 -2.842 RESID 40 (Q): CA 55.578 55.578 56.691 -1.113 RESID 40 (Q): H 8.402 8.402 8.603 -0.201 RESID 42 (P): CA 62.881 62.881 64.225 -1.344 RESID 43 (M): N 116.094 116.094 116.876 -0.782 RESID 43 (M): CA 55.596 55.596 56.183 -0.587 RESID 43 (M): H 8.014 8.014 8.006 0.008 RESID 44 (F): N 115.285 115.285 114.158 1.127 RESID 44 (F): CA 54.826 54.826 55.825 -0.999 RESID 44 (F): H 7.038 7.038 7.044 -0.006 RESID 45 (D): N 118.794 118.794 122.580 -3.786 RESID 45 (D): CA 53.162 53.162 55.033 -1.871 RESID 45 (D): H 8.373 8.373 8.656 -0.283 RESID 46 (G): N 110.990 110.990 109.220 1.770 RESID 46 (G): CA 44.234 44.234 45.007 -0.773 RESID 46 (G): H 7.382 7.382 8.093 -0.711 RESID 47 (K): N 116.894 116.894 121.529 -4.635 RESID 47 (K): CA 54.030 54.030 55.463 -1.433 RESID 47 (K): H 8.049 8.049 8.367 -0.318 RESID 48 (V): N 116.436 116.436 125.719 -9.283 RESID 48 (V): CA 56.703 56.703 59.711 -3.008 RESID 48 (V): H 8.920 8.920 8.638 0.282 RESID 49 (P): CA 61.596 61.596 61.408 0.188 RESID 50 (H): N 124.294 124.294 123.081 1.213 RESID 50 (H): CA 53.907 53.907 54.962 -1.055 RESID 50 (H): H 8.678 8.678 7.583 1.095 RESID 51 (W): N 121.479 121.479 124.393 -2.914 RESID 51 (W): CA 57.129 57.129 56.807 0.322 RESID 51 (W): H 8.756 8.756 8.161 0.595 RESID 52 (Y): N 114.163 114.163 115.565 -1.402 RESID 52 (Y): CA 56.066 56.066 57.357 -1.291 RESID 52 (Y): H 9.313 9.313 9.214 0.099 RESID 53 (H): N 118.763 118.763 120.655 -1.892 RESID 53 (H): CA 59.604 59.604 58.156 1.448 RESID 53 (H): H 8.838 8.838 8.428 0.410 RESID 54 (F): N 123.038 123.038 124.317 -1.279 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.961 -5.983 RESID 55 (S): CA 61.219 61.219 61.687 -0.468 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.573 -1.834 RESID 56 (C): CA 62.790 62.790 62.270 0.520 RESID 56 (C): H 7.016 7.016 8.308 -1.292 RESID 57 (F): N 117.761 117.761 121.723 -3.962 RESID 57 (F): CA 60.929 60.929 61.629 -0.700 RESID 57 (F): H 8.017 8.017 8.168 -0.151 RESID 58 (W): N 114.702 114.702 114.973 -0.271 RESID 58 (W): CA 56.453 56.453 58.114 -1.661 RESID 58 (W): H 6.496 6.496 7.600 -1.104 RESID 59 (K): N 117.393 117.393 119.404 -2.011 RESID 59 (K): CA 56.514 56.514 57.843 -1.329 RESID 59 (K): H 7.539 7.539 7.614 -0.075 RESID 60 (V): N 114.682 114.682 117.878 -3.196 RESID 60 (V): CA 62.105 62.105 62.828 -0.723 RESID 60 (V): H 7.072 7.072 7.347 -0.275 RESID 61 (G): N 105.827 105.827 106.728 -0.901 RESID 61 (G): CA 45.394 45.394 44.645 0.749 RESID 61 (G): H 7.428 7.428 7.426 0.002 RESID 62 (H): N 119.294 119.294 119.585 -0.291 RESID 62 (H): CA 55.540 55.540 55.936 -0.396 RESID 62 (H): H 7.560 7.560 7.349 0.211 RESID 63 (S): N 116.800 116.800 117.394 -0.594 RESID 63 (S): CA 57.052 57.052 57.440 -0.388 RESID 63 (S): H 8.374 8.374 8.509 -0.135 RESID 64 (I): N 125.724 125.724 122.581 3.143 RESID 64 (I): CA 60.192 60.192 60.892 -0.700 RESID 64 (I): H 8.765 8.765 8.762 0.003 RESID 65 (R): N 126.352 126.352 127.207 -0.855 RESID 65 (R): CA 56.787 56.787 57.020 -0.233 RESID 65 (R): H 8.989 8.989 8.516 0.473 RESID 66 (H): N 115.852 115.852 117.006 -1.154 RESID 66 (H): CA 51.801 51.801 52.529 -0.728 RESID 66 (H): H 8.828 8.828 7.900 0.928 RESID 67 (P): CA 65.218 65.218 65.316 -0.098 RESID 68 (D): N 110.757 110.757 116.362 -5.605 RESID 68 (D): CA 54.924 54.924 56.326 -1.402 RESID 68 (D): H 8.534 8.534 8.348 0.186 RESID 69 (V): N 114.622 114.622 113.471 1.151 RESID 69 (V): CA 62.228 62.228 63.492 -1.264 RESID 69 (V): H 7.165 7.165 7.169 -0.004 RESID 70 (E): N 115.759 115.759 118.947 -3.188 RESID 70 (E): CA 57.436 57.436 57.589 -0.152 RESID 70 (E): H 7.841 7.841 7.841 0.000 RESID 71 (V): N 117.015 117.015 118.906 -1.891 RESID 71 (V): CA 60.245 60.245 61.042 -0.797 RESID 71 (V): H 7.807 7.807 7.898 -0.091 RESID 72 (D): N 131.432 131.432 128.652 2.780 RESID 72 (D): CA 55.707 55.707 55.197 0.510 RESID 72 (D): H 9.015 9.015 8.941 0.074 RESID 73 (G): N 112.946 112.946 113.510 -0.564 RESID 73 (G): CA 44.920 44.920 46.131 -1.211 RESID 73 (G): H 8.675 8.675 8.754 -0.079 RESID 74 (F): N 122.533 122.533 123.155 -0.622 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.680 -3.526 RESID 75 (S): CA 60.174 60.174 60.654 -0.480 RESID 75 (S): H 8.686 8.686 8.839 -0.153 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.528 -0.124 RESID 77 (L): N 118.235 118.235 119.921 -1.686 RESID 77 (L): CA 53.829 53.829 54.755 -0.926 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.745 -0.739 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.730 -0.166 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.124 2.152 RESID 82 (Q): CA 59.376 59.376 58.926 0.450 RESID 82 (Q): H 8.113 8.113 7.741 0.372 RESID 83 (Q): N 114.743 114.743 118.638 -3.895 RESID 83 (Q): CA 57.550 57.550 58.093 -0.543 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.123 -0.543 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.771 -0.598 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.474 -2.253 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 118.948 -1.426 RESID 87 (K): CA 58.507 58.507 59.792 -1.285 RESID 87 (K): H 8.643 8.643 8.316 0.327 RESID 88 (T): N 116.017 116.017 116.802 -0.785 RESID 88 (T): CA 66.081 66.081 66.334 -0.253 RESID 88 (T): H 7.837 7.837 8.221 -0.384 RESID 89 (A): N 123.210 123.210 123.445 -0.235 RESID 89 (A): CA 54.197 54.197 54.815 -0.618 RESID 89 (A): H 7.830 7.830 7.884 -0.054 RESID 90 (E): N 116.765 116.765 118.973 -2.208 RESID 90 (E): CA 57.866 57.866 59.258 -1.392 RESID 90 (E): H 7.712 7.712 7.456 0.256 RESID 91 (A): N 120.568 120.568 118.375 2.193 RESID 91 (A): CA 52.512 52.512 54.616 -2.104 RESID 91 (A): H 7.473 7.473 7.876 -0.403 RESID 92 (G): N 106.372 106.372 104.336 2.036 RESID 92 (G): CA 45.200 45.200 44.639 0.561 RESID 92 (G): H 7.896 7.896 8.119 -0.223 RESID 93 (G): N 106.355 106.355 108.938 -2.583 RESID 93 (G): CA 44.404 44.404 45.362 -0.958 RESID 93 (G): H 7.772 7.772 8.296 -0.524 RESID 94 (V): N 118.147 118.147 120.927 -2.780 RESID 94 (V): CA 61.921 61.921 62.297 -0.376 RESID 94 (V): H 7.838 7.838 7.788 0.050 RESID 95 (T): N 116.905 116.905 120.397 -3.492 RESID 95 (T): CA 61.544 61.544 62.474 -0.930 RESID 95 (T): H 8.147 8.147 8.488 -0.341 RESID 96 (G): N 110.815 110.815 112.516 -1.701 RESID 96 (G): CA 44.858 44.858 45.029 -0.171 RESID 96 (G): H 8.318 8.318 8.274 0.044 RESID 97 (K): N 120.781 120.781 122.205 -1.424 RESID 97 (K): CA 55.966 55.966 55.266 0.700 RESID 97 (K): H 8.245 8.245 8.409 -0.164 RESID 98 (G): N 109.911 109.911 109.153 0.758 RESID 98 (G): CA 45.016 45.016 45.412 -0.396 RESID 98 (G): H 8.485 8.485 8.056 0.429 RESID 99 (Q): N 119.745 119.745 118.948 0.797 RESID 99 (Q): CA 55.478 55.478 56.542 -1.064 RESID 99 (Q): H 8.291 8.291 8.113 0.178 RESID 100 (D): N 120.767 120.767 125.485 -4.718 RESID 100 (D): CA 54.258 54.258 53.909 0.349 RESID 100 (D): H 8.372 8.372 8.535 -0.163 RESID 101 (G): N 108.642 108.642 111.600 -2.958 RESID 101 (G): CA 45.087 45.087 45.201 -0.114 RESID 101 (G): H 8.273 8.273 7.911 0.362 RESID 102 (I): N 119.653 119.653 122.157 -2.504 RESID 102 (I): CA 61.114 61.114 61.569 -0.455 RESID 102 (I): H 7.990 7.990 7.616 0.374 RESID 103 (G): N 112.288 112.288 115.033 -2.745 RESID 103 (G): CA 44.990 44.990 44.585 0.405 RESID 103 (G): H 8.517 8.517 8.244 0.273 RESID 104 (S): N 115.552 115.552 117.211 -1.659 RESID 104 (S): CA 58.120 58.120 58.515 -0.395 RESID 104 (S): H 8.163 8.163 8.169 -0.006 RESID 105 (K): N 122.601 122.601 121.319 1.282 RESID 105 (K): CA 56.058 56.058 57.016 -0.958 RESID 105 (K): H 8.337 8.337 8.645 -0.308 RESID 106 (A): N 124.219 124.219 120.628 3.591 RESID 106 (A): CA 52.213 52.213 53.339 -1.126 RESID 106 (A): H 8.153 8.153 7.911 0.242 RESID 107 (E): N 119.472 119.472 117.371 2.101 RESID 107 (E): CA 55.794 55.794 55.958 -0.164 RESID 107 (E): H 8.239 8.239 8.269 -0.030 RESID 108 (K): N 123.677 123.677 119.791 3.886 RESID 108 (K): CA 56.383 56.383 56.619 -0.236 RESID 108 (K): H 8.605 8.605 8.305 0.300 RESID 109 (T): N 115.958 115.958 116.634 -0.676 RESID 109 (T): CA 62.041 62.041 61.011 1.030 RESID 109 (T): H 8.021 8.021 7.962 0.059 RESID 110 (L): N 127.056 127.056 127.761 -0.705 RESID 110 (L): CA 54.258 54.258 55.260 -1.002 RESID 110 (L): H 8.920 8.920 8.199 0.721 RESID 111 (G): N 106.863 106.863 108.599 -1.736 RESID 111 (G): CA 45.622 45.622 45.169 0.453 RESID 111 (G): H 8.418 8.418 8.584 -0.166 RESID 112 (D): N 115.365 115.365 118.698 -3.333 RESID 112 (D): CA 53.565 53.565 54.003 -0.438 RESID 112 (D): H 8.680 8.680 8.037 0.643 RESID 113 (F): N 115.749 115.749 118.523 -2.774 RESID 113 (F): CA 56.112 56.112 56.141 -0.029 RESID 113 (F): H 7.232 7.232 7.480 -0.248 RESID 114 (A): N 123.603 123.603 124.955 -1.352 RESID 114 (A): CA 50.537 50.537 50.372 0.165 RESID 114 (A): H 8.392 8.392 8.891 -0.499 RESID 115 (A): N 118.473 118.473 122.530 -4.057 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.087 -6.240 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.136 -2.837 RESID 117 (Y): CA 57.752 57.752 58.097 -0.345 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.344 -1.758 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.468 3.882 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.596 -4.602 RESID 122 (R): CA 56.532 56.532 56.386 0.146 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.222 3.772 RESID 123 (S): CA 57.611 57.611 57.910 -0.299 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.730 3.664 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.898 0.787 RESID 125 (C): N 126.502 126.502 126.572 -0.070 RESID 125 (C): CA 57.197 57.197 58.593 -1.396 RESID 125 (C): H 8.332 8.332 8.563 -0.231 RESID 126 (K): N 128.394 128.394 127.616 0.778 RESID 126 (K): CA 55.136 55.136 56.502 -1.366 RESID 126 (K): H 8.638 8.638 8.013 0.625 RESID 127 (G): N 111.594 111.594 107.457 4.137 RESID 127 (G): CA 45.534 45.534 46.022 -0.488 RESID 127 (G): H 9.154 9.154 7.665 1.489 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.396 0.767 RESID 128 (C): H 8.103 8.103 7.695 0.408 RESID 129 (M): N 117.296 117.296 117.435 -0.139 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.987 -0.924 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.892 -0.879 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.687 -2.446 RESID 132 (I): CA 60.376 60.376 60.901 -0.526 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.190 1.740 RESID 133 (E): CA 56.198 56.198 55.120 1.078 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.433 -1.222 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.876 -2.677 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.074 -0.438 RESID 137 (V): CA 64.089 64.089 63.594 0.495 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.581 -3.111 RESID 138 (R): CA 53.214 53.214 54.205 -0.990 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.771 -0.156 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.906 0.174 RESID 140 (S): N 115.766 115.766 112.682 3.084 RESID 140 (S): CA 54.504 54.504 57.261 -2.757 RESID 140 (S): H 9.278 9.278 8.768 0.510 RESID 141 (K): N 118.714 118.714 124.686 -5.972 RESID 141 (K): CA 54.680 54.680 54.294 0.386 RESID 141 (K): H 7.840 7.840 8.153 -0.313 RESID 142 (K): N 126.494 126.494 124.870 1.624 RESID 142 (K): CA 54.522 54.522 57.440 -2.918 RESID 142 (K): H 8.063 8.063 8.026 0.037 RESID 143 (M): N 119.894 119.894 121.909 -2.015 RESID 143 (M): CA 54.675 54.675 54.507 0.168 RESID 143 (M): H 8.804 8.804 8.756 0.048 RESID 144 (V): N 122.028 122.028 121.019 1.009 RESID 144 (V): CA 61.645 61.645 60.095 1.550 RESID 144 (V): H 8.193 8.193 8.490 -0.297 RESID 145 (D): N 131.694 131.694 128.116 3.578 RESID 145 (D): CA 50.326 50.326 50.133 0.193 RESID 145 (D): H 9.811 9.811 8.603 1.208 RESID 146 (P): HA 4.108 4.108 4.366 -0.258 RESID 146 (P): CA 64.107 64.107 64.393 -0.286 RESID 147 (E): N 115.294 115.294 116.718 -1.424 RESID 147 (E): CA 56.541 56.541 57.440 -0.899 RESID 147 (E): H 8.320 8.320 8.385 -0.065 RESID 148 (K): N 117.929 117.929 118.958 -1.029 RESID 148 (K): CA 53.097 53.097 53.611 -0.514 RESID 148 (K): H 7.660 7.660 7.286 0.374 RESID 149 (P): HA 4.233 4.233 4.358 -0.125 RESID 149 (P): CA 64.886 64.886 64.259 0.627 RESID 150 (Q): N 119.531 119.531 115.450 4.081 RESID 150 (Q): CA 56.883 56.883 57.235 -0.352 RESID 150 (Q): H 9.378 9.378 8.366 1.012 RESID 151 (L): N 117.441 117.441 118.172 -0.731 RESID 151 (L): CA 54.333 54.333 55.923 -1.590 RESID 151 (L): H 7.142 7.142 7.410 -0.268 RESID 152 (G): N 103.991 103.991 105.107 -1.116 RESID 152 (G): CA 44.272 44.272 44.667 -0.395 RESID 152 (G): H 7.441 7.441 7.444 -0.003 RESID 153 (M): N 120.094 120.094 120.657 -0.563 RESID 153 (M): CA 55.456 55.456 56.069 -0.613 RESID 153 (M): H 8.224 8.224 8.291 -0.068 RESID 154 (I): N 121.419 121.419 125.403 -3.984 RESID 154 (I): CA 58.867 58.867 59.288 -0.421 RESID 154 (I): H 8.168 8.168 8.663 -0.495 RESID 155 (D): N 118.739 118.739 127.898 -9.159 RESID 155 (D): CA 55.803 55.803 54.534 1.269 RESID 155 (D): H 7.966 7.966 8.593 -0.627 RESID 156 (R): N 123.603 123.603 124.307 -0.704 RESID 156 (R): CA 54.689 54.689 55.044 -0.355 RESID 156 (R): H 7.803 7.803 8.181 -0.378 RESID 157 (W): N 122.394 122.394 125.937 -3.543 RESID 157 (W): CA 56.769 56.769 56.461 0.308 RESID 157 (W): H 8.527 8.527 8.256 0.271 RESID 158 (Y): N 114.400 114.400 114.363 0.037 RESID 158 (Y): CA 56.389 56.389 57.872 -1.483 RESID 158 (Y): H 9.752 9.752 9.105 0.647 RESID 159 (H): N 120.603 120.603 121.421 -0.818 RESID 159 (H): CA 57.330 57.330 55.438 1.892 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.186 -0.090 RESID 160 (P): CA 67.118 67.118 65.699 1.419 RESID 161 (G): N 102.275 102.275 107.725 -5.450 RESID 161 (G): CA 46.543 46.543 47.154 -0.611 RESID 161 (G): H 9.233 9.233 8.634 0.599 RESID 162 (C): N 122.207 122.207 121.628 0.579 RESID 162 (C): CA 62.166 62.166 62.297 -0.131 RESID 162 (C): H 7.172 7.172 8.201 -1.029 RESID 163 (F): N 123.835 123.835 121.009 2.826 RESID 163 (F): CA 60.820 60.820 61.742 -0.922 RESID 163 (F): H 8.659 8.659 8.635 0.024 RESID 164 (V): N 115.858 115.858 119.561 -3.703 RESID 164 (V): CA 66.673 66.673 66.584 0.089 RESID 164 (V): H 8.235 8.235 8.346 -0.111 RESID 165 (K): N 118.473 118.473 119.719 -1.246 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.953 -0.442 RESID 166 (N): N 115.649 115.649 115.694 -0.045 RESID 166 (N): CA 52.635 52.635 52.676 -0.041 RESID 166 (N): H 7.171 7.171 7.409 -0.238 RESID 167 (R): N 119.145 119.145 120.073 -0.928 RESID 167 (R): CA 60.481 60.481 60.105 0.376 RESID 167 (R): H 7.119 7.119 7.497 -0.378 RESID 168 (E): N 118.509 118.509 119.516 -1.007 RESID 168 (E): CA 59.103 59.103 59.507 -0.404 RESID 168 (E): H 8.424 8.424 8.551 -0.127 RESID 169 (E): N 122.739 122.739 119.903 2.836 RESID 169 (E): CA 58.892 58.892 58.488 0.404 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 116.536 -0.581 RESID 170 (L): CA 54.925 54.925 54.873 0.052 RESID 170 (L): H 7.761 7.761 7.672 0.089 RESID 171 (G): N 106.618 106.618 106.409 0.209 RESID 171 (G): CA 45.188 45.188 45.546 -0.358 RESID 171 (G): H 7.734 7.734 7.725 0.009 RESID 172 (F): N 123.738 123.738 121.380 2.358 RESID 172 (F): CA 57.734 57.734 56.113 1.621 RESID 172 (F): H 8.125 8.125 8.218 -0.093 RESID 173 (R): N 126.794 126.794 125.302 1.492 RESID 173 (R): CA 55.154 55.154 56.042 -0.888 RESID 173 (R): H 5.925 5.925 7.686 -1.761 RESID 174 (P): HA 4.175 4.175 4.509 -0.334 RESID 174 (P): CA 65.163 65.163 65.279 -0.116 RESID 175 (E): N 112.619 112.619 116.882 -4.263 RESID 175 (E): CA 56.944 56.944 56.971 -0.027 RESID 175 (E): H 8.966 8.966 8.623 0.343 RESID 176 (Y): N 122.386 122.386 119.502 2.884 RESID 176 (Y): CA 52.993 52.993 58.810 -5.817 RESID 176 (Y): H 7.514 7.514 7.094 0.420 RESID 177 (S): N 112.252 112.252 116.476 -4.224 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.632 -1.506 RESID 178 (A): N 121.897 121.897 124.339 -2.442 RESID 178 (A): CA 53.959 53.959 55.346 -1.387 RESID 178 (A): H 8.449 8.449 8.533 -0.084 RESID 179 (S): N 106.363 106.363 111.060 -4.697 RESID 179 (S): CA 58.892 58.892 59.759 -0.867 RESID 179 (S): H 7.450 7.450 8.211 -0.761 RESID 180 (Q): N 118.340 118.340 119.289 -0.949 RESID 180 (Q): CA 55.953 55.953 55.781 0.172 RESID 180 (Q): H 7.598 7.598 7.254 0.344 RESID 181 (L): N 119.508 119.508 121.432 -1.924 RESID 181 (L): CA 55.136 55.136 55.261 -0.125 RESID 181 (L): H 7.652 7.652 7.474 0.178 RESID 182 (K): N 128.519 128.519 125.100 3.419 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.752 0.336 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.707 0.223 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.989 -0.374 RESID 184 (F): H 8.162 8.162 8.179 -0.017 RESID 185 (S): N 107.653 107.653 114.543 -6.890 RESID 185 (S): CA 60.578 60.578 61.409 -0.831 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.440 0.258 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.085 -1.286 RESID 187 (L): CA 54.130 54.130 53.755 0.375 RESID 187 (L): H 7.232 7.232 7.379 -0.147 RESID 188 (A): N 122.252 122.252 124.062 -1.810 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.405 0.348 RESID 189 (T): N 118.939 118.939 117.811 1.128 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.251 -1.766 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.268 -0.687 RESID 191 (D): CA 57.005 57.005 57.297 -0.292 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.711 0.377 RESID 192 (K): H 8.213 8.213 7.866 0.347 RESID 193 (E): N 115.800 115.800 119.676 -3.876 RESID 193 (E): CA 58.510 58.510 59.368 -0.858 RESID 193 (E): H 8.218 8.218 8.140 0.078 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.124 -0.313 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.846 -0.837 RESID 195 (L): CA 57.254 57.254 57.834 -0.579 RESID 195 (L): H 8.075 8.075 7.711 0.364 RESID 196 (K): N 118.919 118.919 119.262 -0.343 RESID 196 (K): CA 59.454 59.454 59.602 -0.148 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.977 -3.679 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.827 -0.505 RESID 198 (Q): N 115.826 115.826 117.165 -1.339 RESID 198 (Q): CA 57.281 57.281 57.248 0.032 RESID 198 (Q): H 7.315 7.315 7.683 -0.368 RESID 199 (L): N 117.828 117.828 122.402 -4.574 RESID 199 (L): CA 51.380 51.380 52.100 -0.720 RESID 199 (L): H 8.025 8.025 8.279 -0.254 RESID 200 (P): CA 63.527 63.527 63.463 0.064 RESID 201 (G): N 108.409 108.409 108.278 0.131 RESID 201 (G): CA 44.297 44.297 45.305 -1.008 RESID 201 (G): H 8.370 8.370 8.348 0.022 RESID 202 (V): N 120.044 120.044 119.939 0.105 RESID 202 (V): CA 61.298 61.298 63.777 -2.479 RESID 202 (V): H 8.050 8.050 7.942 0.108 RESID 203 (K): N 124.891 124.891 117.939 6.952 RESID 203 (K): CA 55.636 55.636 55.726 -0.090 RESID 203 (K): H 8.350 8.350 7.774 0.576 RESID 204 (S): N 117.895 117.895 117.406 0.489 RESID 204 (S): CA 57.849 57.849 58.199 -0.350 RESID 204 (S): H 8.375 8.375 8.368 0.007 RESID 205 (E): N 123.136 123.136 129.005 -5.869 RESID 205 (E): CA 56.237 56.237 56.988 -0.751 RESID 205 (E): H 8.516 8.516 8.341 0.175 RESID 206 (G): N 109.546 109.546 107.624 1.922 RESID 206 (G): CA 44.867 44.867 44.762 0.105 RESID 206 (G): H 8.378 8.378 8.295 0.083 RESID 207 (K): N 120.795 120.795 121.565 -0.770 RESID 207 (K): CA 55.675 55.675 56.074 -0.399 RESID 207 (K): H 8.120 8.120 8.411 -0.291 RESID 208 (R): N 122.719 122.719 124.515 -1.796 RESID 208 (R): CA 55.610 55.610 56.411 -0.801 RESID 208 (R): H 8.403 8.403 8.596 -0.193 RESID 209 (K): N 122.771 122.771 127.233 -4.462 RESID 209 (K): CA 56.294 56.294 56.145 0.149 RESID 209 (K): H 8.344 8.344 8.595 -0.251 RESID 210 (G): N 110.488 110.488 109.896 0.592 RESID 210 (G): CA 45.060 45.060 44.691 0.369 RESID 210 (G): H 8.587 8.587 7.976 0.611 RESID 211 (D): N 120.011 120.011 122.575 -2.564 RESID 211 (D): CA 53.933 53.933 55.395 -1.462 RESID 211 (D): H 8.192 8.192 7.928 0.264 RESID 212 (E): N 120.328 120.328 119.497 0.831 RESID 212 (E): CA 56.435 56.435 56.458 -0.023 RESID 212 (E): H 8.386 8.386 8.499 -0.113 RESID 213 (V): N 119.504 119.504 115.443 4.061 RESID 213 (V): CA 61.539 61.539 60.650 0.889 RESID 213 (V): H 8.070 8.070 7.561 0.509 N HA C CA CB H RESID 4 (S): 1.640 ----- ----- 0.703 ----- 0.498 RESID 5 (S): -2.760 ----- ----- 0.126 ----- 0.661 RESID 6 (D): -0.913 ----- ----- -1.575 ----- -0.338 RESID 7 (K): 0.431 ----- ----- -0.786 ----- 0.513 RESID 8 (L): 1.737 ----- ----- 0.118 ----- 0.177 RESID 9 (Y): -5.412 ----- ----- -2.256 ----- -0.717 RESID 10 (R): 0.293 ----- ----- -0.661 ----- -0.522 RESID 11 (V): -1.856 ----- ----- -1.546 ----- 0.104 RESID 12 (E): -4.958 ----- ----- -0.517 ----- 0.027 RESID 13 (Y): -1.898 ----- ----- -0.626 ----- -0.560 RESID 14 (A): -1.778 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.797 ----- ----- -0.485 ----- -1.950 RESID 16 (S): 3.786 ----- ----- 0.037 ----- 0.312 RESID 17 (G): 2.288 ----- ----- 0.112 ----- 0.426 RESID 18 (R): -5.193 ----- ----- -0.107 ----- 0.878 RESID 19 (A): -0.145 ----- ----- -0.486 ----- 0.673 RESID 20 (S): -1.324 ----- ----- 0.372 ----- 0.270 RESID 21 (C): 0.029 ----- ----- -1.734 ----- -0.704 RESID 22 (K): -1.046 ----- ----- -1.629 ----- 0.364 RESID 23 (K): 2.023 ----- ----- -0.967 ----- 1.066 RESID 24 (C): 0.196 ----- ----- 0.936 ----- 0.006 RESID 25 (S): 2.164 ----- ----- 0.860 ----- -0.176 RESID 26 (E): -2.071 ----- ----- -1.891 ----- 0.682 RESID 27 (S): 0.420 ----- ----- 0.051 ----- 0.047 RESID 28 (I): 3.048 ----- ----- -0.496 ----- -0.623 RESID 29 (P): ----- ----- ----- 0.398 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.186 ----- 0.422 RESID 31 (D): -0.003 ----- ----- 1.104 ----- 0.216 RESID 32 (S): 1.060 ----- ----- 0.067 ----- 0.135 RESID 33 (L): -2.450 ----- ----- 0.371 ----- 0.096 RESID 34 (R): 0.121 ----- ----- -0.589 ----- 0.483 RESID 35 (M): -0.739 ----- ----- -1.381 ----- -0.138 RESID 36 (A): 1.412 ----- ----- -0.748 ----- 0.631 RESID 37 (I): -5.891 ----- ----- 0.184 ----- -0.181 RESID 38 (M): -3.820 ----- ----- -4.172 ----- -0.332 RESID 39 (V): 3.023 ----- ----- -2.152 ----- 0.938 RESID 40 (Q): -2.842 ----- ----- -1.113 ----- -0.201 RESID 42 (P): ----- ----- ----- -1.344 ----- ----- RESID 43 (M): -0.782 ----- ----- -0.587 ----- 0.008 RESID 44 (F): 1.127 ----- ----- -0.999 ----- -0.006 RESID 45 (D): -3.786 ----- ----- -1.871 ----- -0.283 RESID 46 (G): 1.770 ----- ----- -0.773 ----- -0.711 RESID 47 (K): -4.635 ----- ----- -1.433 ----- -0.318 RESID 48 (V): -9.283 ----- ----- -3.008 ----- 0.282 RESID 49 (P): ----- ----- ----- 0.188 ----- ----- RESID 50 (H): 1.213 ----- ----- -1.055 ----- 1.095 RESID 51 (W): -2.914 ----- ----- 0.322 ----- 0.595 RESID 52 (Y): -1.402 ----- ----- -1.291 ----- 0.099 RESID 53 (H): -1.892 ----- ----- 1.448 ----- 0.410 RESID 54 (F): -1.279 ----- ----- 0.978 ----- 0.205 RESID 55 (S): -5.983 ----- ----- -0.468 ----- 0.517 RESID 56 (C): -1.834 ----- ----- 0.520 ----- -1.292 RESID 57 (F): -3.962 ----- ----- -0.700 ----- -0.151 RESID 58 (W): -0.271 ----- ----- -1.661 ----- -1.104 RESID 59 (K): -2.011 ----- ----- -1.329 ----- -0.075 RESID 60 (V): -3.196 ----- ----- -0.723 ----- -0.275 RESID 61 (G): -0.901 ----- ----- 0.749 ----- 0.002 RESID 62 (H): -0.291 ----- ----- -0.396 ----- 0.211 RESID 63 (S): -0.594 ----- ----- -0.388 ----- -0.135 RESID 64 (I): 3.143 ----- ----- -0.700 ----- 0.003 RESID 65 (R): -0.855 ----- ----- -0.233 ----- 0.473 RESID 66 (H): -1.154 ----- ----- -0.728 ----- 0.928 RESID 67 (P): ----- ----- ----- -0.098 ----- ----- RESID 68 (D): -5.605 ----- ----- -1.402 ----- 0.186 RESID 69 (V): 1.151 ----- ----- -1.264 ----- -0.004 RESID 70 (E): -3.188 ----- ----- -0.152 ----- 0.000 RESID 71 (V): -1.891 ----- ----- -0.797 ----- -0.091 RESID 72 (D): 2.780 ----- ----- 0.510 ----- 0.074 RESID 73 (G): -0.564 ----- ----- -1.211 ----- -0.079 RESID 74 (F): -0.622 ----- ----- 0.485 ----- -0.052 RESID 75 (S): -3.526 ----- ----- -0.480 ----- -0.153 RESID 76 (E): -1.134 ----- ----- -0.309 ----- -0.124 RESID 77 (L): -1.686 ----- ----- -0.926 ----- -0.226 RESID 78 (R): -0.739 ----- ----- 0.360 ----- 0.186 RESID 79 (W): -0.166 ----- ----- 0.766 ----- 0.049 RESID 80 (D): -0.336 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.152 ----- ----- 0.450 ----- 0.372 RESID 83 (Q): -3.895 ----- ----- -0.543 ----- -0.088 RESID 84 (K): -1.378 ----- ----- -0.717 ----- -0.543 RESID 85 (V): 2.057 ----- ----- -0.598 ----- 0.290 RESID 86 (K): -2.253 ----- ----- 0.069 ----- 0.252 RESID 87 (K): -1.426 ----- ----- -1.285 ----- 0.327 RESID 88 (T): -0.785 ----- ----- -0.253 ----- -0.384 RESID 89 (A): -0.235 ----- ----- -0.618 ----- -0.054 RESID 90 (E): -2.208 ----- ----- -1.392 ----- 0.256 RESID 91 (A): 2.193 ----- ----- -2.104 ----- -0.403 RESID 92 (G): 2.036 ----- ----- 0.561 ----- -0.223 RESID 93 (G): -2.583 ----- ----- -0.958 ----- -0.524 RESID 94 (V): -2.780 ----- ----- -0.376 ----- 0.050 RESID 95 (T): -3.492 ----- ----- -0.930 ----- -0.341 RESID 96 (G): -1.701 ----- ----- -0.171 ----- 0.044 RESID 97 (K): -1.424 ----- ----- 0.700 ----- -0.164 RESID 98 (G): 0.758 ----- ----- -0.396 ----- 0.429 RESID 99 (Q): 0.797 ----- ----- -1.064 ----- 0.178 RESID 100 (D): -4.718 ----- ----- 0.349 ----- -0.163 RESID 101 (G): -2.958 ----- ----- -0.114 ----- 0.362 RESID 102 (I): -2.504 ----- ----- -0.455 ----- 0.374 RESID 103 (G): -2.745 ----- ----- 0.405 ----- 0.273 RESID 104 (S): -1.659 ----- ----- -0.395 ----- -0.006 RESID 105 (K): 1.282 ----- ----- -0.958 ----- -0.308 RESID 106 (A): 3.591 ----- ----- -1.126 ----- 0.242 RESID 107 (E): 2.101 ----- ----- -0.164 ----- -0.030 RESID 108 (K): 3.886 ----- ----- -0.236 ----- 0.300 RESID 109 (T): -0.676 ----- ----- 1.030 ----- 0.059 RESID 110 (L): -0.705 ----- ----- -1.002 ----- 0.721 RESID 111 (G): -1.736 ----- ----- 0.453 ----- -0.166 RESID 112 (D): -3.333 ----- ----- -0.438 ----- 0.643 RESID 113 (F): -2.774 ----- ----- -0.029 ----- -0.248 RESID 114 (A): -1.352 ----- ----- 0.165 ----- -0.499 RESID 115 (A): -4.057 ----- ----- -0.556 ----- 0.074 RESID 116 (E): -6.240 ----- ----- -0.597 ----- 0.346 RESID 117 (Y): -2.837 ----- ----- -0.345 ----- -0.507 RESID 118 (A): -1.758 ----- ----- 0.581 ----- 0.590 RESID 119 (K): -2.286 ----- ----- -0.504 ----- -1.990 RESID 120 (S): 3.882 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.602 ----- ----- 0.146 ----- 1.112 RESID 123 (S): 3.772 ----- ----- -0.299 ----- 1.755 RESID 124 (T): 3.664 ----- ----- -0.151 ----- 0.787 RESID 125 (C): -0.070 ----- ----- -1.396 ----- -0.231 RESID 126 (K): 0.778 ----- ----- -1.366 ----- 0.625 RESID 127 (G): 4.137 ----- ----- -0.488 ----- 1.489 RESID 128 (C): 2.057 ----- ----- 0.767 ----- 0.408 RESID 129 (M): -0.139 ----- ----- -0.110 ----- -0.078 RESID 130 (E): -0.924 ----- ----- -1.167 ----- 0.824 RESID 131 (K): -3.280 ----- ----- -0.879 ----- 0.010 RESID 132 (I): -2.446 ----- ----- -0.526 ----- 0.148 RESID 133 (E): 1.740 ----- ----- 1.078 ----- 0.156 RESID 134 (K): -1.222 ----- ----- -0.131 ----- -0.325 RESID 135 (G): -1.337 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.677 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.438 ----- ----- 0.495 ----- 0.126 RESID 138 (R): -3.111 ----- ----- -0.990 ----- 0.373 RESID 139 (L): -0.156 ----- ----- -0.721 ----- 0.174 RESID 140 (S): 3.084 ----- ----- -2.757 ----- 0.510 RESID 141 (K): -5.972 ----- ----- 0.386 ----- -0.313 RESID 142 (K): 1.624 ----- ----- -2.918 ----- 0.037 RESID 143 (M): -2.015 ----- ----- 0.168 ----- 0.048 RESID 144 (V): 1.009 ----- ----- 1.550 ----- -0.297 RESID 145 (D): 3.578 ----- ----- 0.193 ----- 1.208 RESID 146 (P): ----- -0.258 ----- -0.286 ----- ----- RESID 147 (E): -1.424 ----- ----- -0.899 ----- -0.065 RESID 148 (K): -1.029 ----- ----- -0.514 ----- 0.374 RESID 149 (P): ----- -0.125 ----- 0.627 ----- ----- RESID 150 (Q): 4.081 ----- ----- -0.352 ----- 1.012 RESID 151 (L): -0.731 ----- ----- -1.590 ----- -0.268 RESID 152 (G): -1.116 ----- ----- -0.395 ----- -0.003 RESID 153 (M): -0.563 ----- ----- -0.613 ----- -0.068 RESID 154 (I): -3.984 ----- ----- -0.421 ----- -0.495 RESID 155 (D): -9.159 ----- ----- 1.269 ----- -0.627 RESID 156 (R): -0.704 ----- ----- -0.355 ----- -0.378 RESID 157 (W): -3.543 ----- ----- 0.308 ----- 0.271 RESID 158 (Y): 0.037 ----- ----- -1.483 ----- 0.647 RESID 159 (H): -0.818 ----- ----- 1.892 ----- 1.263 RESID 160 (P): ----- -0.090 ----- 1.419 ----- ----- RESID 161 (G): -5.450 ----- ----- -0.611 ----- 0.599 RESID 162 (C): 0.579 ----- ----- -0.131 ----- -1.029 RESID 163 (F): 2.826 ----- ----- -0.922 ----- 0.024 RESID 164 (V): -3.703 ----- ----- 0.089 ----- -0.111 RESID 165 (K): -1.246 ----- ----- -0.585 ----- -0.442 RESID 166 (N): -0.045 ----- ----- -0.041 ----- -0.238 RESID 167 (R): -0.928 ----- ----- 0.376 ----- -0.378 RESID 168 (E): -1.007 ----- ----- -0.404 ----- -0.127 RESID 169 (E): 2.836 ----- ----- 0.404 ----- 0.056 RESID 170 (L): -0.581 ----- ----- 0.052 ----- 0.089 RESID 171 (G): 0.209 ----- ----- -0.358 ----- 0.009 RESID 172 (F): 2.358 ----- ----- 1.621 ----- -0.093 RESID 173 (R): 1.492 ----- ----- -0.888 ----- -1.761 RESID 174 (P): ----- -0.334 ----- -0.116 ----- ----- RESID 175 (E): -4.263 ----- ----- -0.027 ----- 0.343 RESID 176 (Y): 2.884 ----- ----- -5.817 ----- 0.420 RESID 177 (S): -4.224 ----- ----- -0.637 ----- -1.506 RESID 178 (A): -2.442 ----- ----- -1.387 ----- -0.084 RESID 179 (S): -4.697 ----- ----- -0.867 ----- -0.761 RESID 180 (Q): -0.949 ----- ----- 0.172 ----- 0.344 RESID 181 (L): -1.924 ----- ----- -0.125 ----- 0.178 RESID 182 (K): 3.419 ----- ----- 0.592 ----- 0.336 RESID 183 (G): -0.996 ----- ----- -0.487 ----- 0.223 RESID 184 (F): -0.475 ----- ----- -0.374 ----- -0.017 RESID 185 (S): -6.890 ----- ----- -0.831 ----- -0.445 RESID 186 (L): -1.146 ----- ----- 0.258 ----- 0.015 RESID 187 (L): -1.286 ----- ----- 0.375 ----- -0.147 RESID 188 (A): -1.810 ----- ----- -0.397 ----- 0.348 RESID 189 (T): 1.128 ----- ----- -0.269 ----- 0.315 RESID 190 (E): -1.766 ----- ----- -0.349 ----- 0.854 RESID 191 (D): -0.687 ----- ----- -0.292 ----- -0.634 RESID 192 (K): 0.822 ----- ----- 0.377 ----- 0.347 RESID 193 (E): -3.876 ----- ----- -0.858 ----- 0.078 RESID 194 (A): -0.707 ----- ----- -0.313 ----- -0.070 RESID 195 (L): -0.837 ----- ----- -0.579 ----- 0.364 RESID 196 (K): -0.343 ----- ----- -0.148 ----- 0.264 RESID 197 (K): -3.679 ----- ----- -0.924 ----- -0.505 RESID 198 (Q): -1.339 ----- ----- 0.032 ----- -0.368 RESID 199 (L): -4.574 ----- ----- -0.720 ----- -0.254 RESID 200 (P): ----- ----- ----- 0.064 ----- ----- RESID 201 (G): 0.131 ----- ----- -1.008 ----- 0.022 RESID 202 (V): 0.105 ----- ----- -2.479 ----- 0.108 RESID 203 (K): 6.952 ----- ----- -0.090 ----- 0.576 RESID 204 (S): 0.489 ----- ----- -0.350 ----- 0.007 RESID 205 (E): -5.869 ----- ----- -0.751 ----- 0.175 RESID 206 (G): 1.922 ----- ----- 0.105 ----- 0.083 RESID 207 (K): -0.770 ----- ----- -0.399 ----- -0.291 RESID 208 (R): -1.796 ----- ----- -0.801 ----- -0.193 RESID 209 (K): -4.462 ----- ----- 0.149 ----- -0.251 RESID 210 (G): 0.592 ----- ----- 0.369 ----- 0.611 RESID 211 (D): -2.564 ----- ----- -1.462 ----- 0.264 RESID 212 (E): 0.831 ----- ----- -0.023 ----- -0.113 RESID 213 (V): 4.061 ----- ----- 0.889 ----- 0.509 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 199 Average Difference: 0.931 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 4 Average Difference: 0.202 +/- 0.114 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: 1.027 ppm Count: 209 Average Difference: 0.421 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 199 Average Difference: -0.057 +/- 0.526 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.334 -1.286 RESID 4 (S): N 117.200 117.200 120.893 -3.693 RESID 4 (S): CA 58.033 58.033 58.473 -0.440 RESID 4 (S): H 8.517 8.517 8.748 -0.231 RESID 5 (S): N 117.200 117.200 113.696 3.504 RESID 5 (S): CA 57.862 57.862 58.035 -0.173 RESID 5 (S): H 8.360 8.360 7.834 0.526 RESID 6 (D): N 122.367 122.367 122.760 -0.393 RESID 6 (D): CA 53.834 53.834 55.245 -1.411 RESID 6 (D): H 8.319 8.319 8.594 -0.275 RESID 7 (K): N 120.499 120.499 118.334 2.165 RESID 7 (K): CA 55.812 55.812 56.680 -0.868 RESID 7 (K): H 8.147 8.147 7.767 0.380 RESID 8 (L): N 123.053 123.053 121.377 1.676 RESID 8 (L): CA 55.461 55.461 55.357 0.104 RESID 8 (L): H 8.763 8.763 8.626 0.137 RESID 9 (Y): N 110.539 110.539 115.915 -5.376 RESID 9 (Y): CA 53.925 53.925 56.260 -2.334 RESID 9 (Y): H 6.704 6.704 7.479 -0.775 RESID 10 (R): N 120.781 120.781 120.527 0.254 RESID 10 (R): CA 54.084 54.084 54.757 -0.673 RESID 10 (R): H 8.290 8.290 8.845 -0.555 RESID 11 (V): N 122.794 122.794 124.661 -1.867 RESID 11 (V): CA 58.094 58.094 59.641 -1.547 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.237 -4.970 RESID 12 (E): CA 54.241 54.241 54.753 -0.512 RESID 12 (E): H 8.395 8.395 8.364 0.031 RESID 13 (Y): N 118.383 118.383 120.272 -1.889 RESID 13 (Y): CA 56.812 56.812 57.436 -0.624 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.344 -1.762 RESID 14 (A): CA 53.921 53.921 53.046 0.875 RESID 14 (A): H 9.433 9.433 8.782 0.651 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.598 -1.947 RESID 16 (S): N 112.794 112.794 109.012 3.782 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.378 0.314 RESID 17 (G): N 108.978 108.978 106.696 2.282 RESID 17 (G): CA 45.130 45.130 45.016 0.114 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.856 -4.662 RESID 18 (R): CA 56.180 56.180 56.275 -0.095 RESID 18 (R): H 8.473 8.473 7.578 0.895 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.212 -0.508 RESID 19 (A): H 8.773 8.773 8.063 0.710 RESID 20 (S): N 116.692 116.692 117.967 -1.275 RESID 20 (S): CA 56.681 56.681 56.600 0.081 RESID 20 (S): H 8.589 8.589 8.294 0.295 RESID 21 (C): N 125.273 125.273 125.211 0.062 RESID 21 (C): CA 57.694 57.694 59.448 -1.754 RESID 21 (C): H 8.043 8.043 8.711 -0.668 RESID 22 (K): N 128.187 128.187 129.192 -1.005 RESID 22 (K): CA 55.880 55.880 57.581 -1.701 RESID 22 (K): H 8.556 8.556 8.131 0.425 RESID 23 (K): N 121.212 121.212 119.126 2.086 RESID 23 (K): CA 57.076 57.076 58.064 -0.988 RESID 23 (K): H 8.954 8.954 7.864 1.090 RESID 24 (C): N 116.990 116.990 116.886 0.104 RESID 24 (C): CA 58.788 58.788 57.855 0.933 RESID 24 (C): H 8.159 8.159 8.136 0.023 RESID 25 (S): N 116.069 116.069 113.919 2.150 RESID 25 (S): CA 61.034 61.034 60.209 0.825 RESID 25 (S): H 8.079 8.079 8.255 -0.176 RESID 26 (E): N 120.600 120.600 122.471 -1.871 RESID 26 (E): CA 55.136 55.136 56.764 -1.628 RESID 26 (E): H 8.249 8.249 7.551 0.698 RESID 27 (S): N 116.320 116.320 115.774 0.546 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.650 0.062 RESID 28 (I): N 126.595 126.595 123.549 3.046 RESID 28 (I): CA 58.173 58.173 58.663 -0.490 RESID 28 (I): H 8.420 8.420 9.036 -0.616 RESID 29 (P): CA 62.579 62.579 62.172 0.407 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.392 -0.183 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.013 0.007 RESID 31 (D): CA 57.374 57.374 56.265 1.109 RESID 31 (D): H 9.131 9.131 8.910 0.221 RESID 32 (S): N 115.746 115.746 114.684 1.062 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.766 0.140 RESID 33 (L): N 123.097 123.097 125.531 -2.434 RESID 33 (L): CA 55.794 55.794 55.410 0.384 RESID 33 (L): H 8.808 8.808 8.703 0.105 RESID 34 (R): N 124.588 124.588 124.451 0.137 RESID 34 (R): CA 53.495 53.495 54.068 -0.573 RESID 34 (R): H 9.076 9.076 8.581 0.495 RESID 35 (M): N 118.607 118.607 119.321 -0.714 RESID 35 (M): CA 53.003 53.003 54.348 -1.345 RESID 35 (M): H 8.521 8.521 8.622 -0.101 RESID 36 (A): N 123.494 123.494 122.100 1.394 RESID 36 (A): CA 49.299 49.299 50.088 -0.789 RESID 36 (A): H 9.440 9.440 8.809 0.631 RESID 37 (I): N 116.136 116.136 122.739 -6.603 RESID 37 (I): CA 59.805 59.805 59.950 -0.145 RESID 37 (I): H 7.849 7.849 8.137 -0.288 RESID 38 (M): N 125.094 125.094 129.667 -4.573 RESID 38 (M): CA 52.292 52.292 56.712 -4.420 RESID 38 (M): H 8.242 8.242 8.597 -0.355 RESID 39 (V): N 121.400 121.400 119.955 1.445 RESID 39 (V): CA 59.383 59.383 61.382 -1.999 RESID 39 (V): H 8.523 8.523 7.580 0.943 RESID 40 (Q): N 123.935 123.935 125.630 -1.695 RESID 40 (Q): CA 55.578 55.578 56.286 -0.708 RESID 40 (Q): H 8.402 8.402 8.742 -0.340 RESID 42 (P): CA 62.881 62.881 64.643 -1.762 RESID 43 (M): N 116.094 116.094 115.800 0.294 RESID 43 (M): CA 55.596 55.596 55.641 -0.045 RESID 43 (M): H 8.014 8.014 7.821 0.193 RESID 44 (F): N 115.285 115.285 114.165 1.120 RESID 44 (F): CA 54.826 54.826 56.025 -1.198 RESID 44 (F): H 7.038 7.038 6.989 0.049 RESID 45 (D): N 118.794 118.794 122.408 -3.614 RESID 45 (D): CA 53.162 53.162 54.982 -1.820 RESID 45 (D): H 8.373 8.373 8.630 -0.257 RESID 46 (G): N 110.990 110.990 110.474 0.516 RESID 46 (G): CA 44.234 44.234 44.909 -0.675 RESID 46 (G): H 7.382 7.382 8.130 -0.748 RESID 47 (K): N 116.894 116.894 121.445 -4.551 RESID 47 (K): CA 54.030 54.030 55.623 -1.593 RESID 47 (K): H 8.049 8.049 8.409 -0.360 RESID 48 (V): N 116.436 116.436 125.066 -8.630 RESID 48 (V): CA 56.703 56.703 59.382 -2.679 RESID 48 (V): H 8.920 8.920 8.545 0.375 RESID 49 (P): CA 61.596 61.596 61.435 0.161 RESID 50 (H): N 124.294 124.294 123.068 1.226 RESID 50 (H): CA 53.907 53.907 55.118 -1.211 RESID 50 (H): H 8.678 8.678 7.646 1.032 RESID 51 (W): N 121.479 121.479 124.444 -2.965 RESID 51 (W): CA 57.129 57.129 56.798 0.331 RESID 51 (W): H 8.756 8.756 8.165 0.591 RESID 52 (Y): N 114.163 114.163 115.630 -1.467 RESID 52 (Y): CA 56.066 56.066 57.356 -1.290 RESID 52 (Y): H 9.313 9.313 9.166 0.147 RESID 53 (H): N 118.763 118.763 120.675 -1.912 RESID 53 (H): CA 59.604 59.604 58.123 1.480 RESID 53 (H): H 8.838 8.838 8.400 0.438 RESID 54 (F): N 123.038 123.038 124.289 -1.251 RESID 54 (F): CA 63.458 63.458 62.451 1.007 RESID 54 (F): H 8.501 8.501 8.276 0.225 RESID 55 (S): N 108.978 108.978 114.944 -5.966 RESID 55 (S): CA 61.219 61.219 61.670 -0.451 RESID 55 (S): H 9.170 9.170 8.635 0.535 RESID 56 (C): N 119.739 119.739 121.558 -1.819 RESID 56 (C): CA 62.790 62.790 62.252 0.538 RESID 56 (C): H 7.016 7.016 8.288 -1.272 RESID 57 (F): N 117.761 117.761 121.830 -4.069 RESID 57 (F): CA 60.929 60.929 61.695 -0.766 RESID 57 (F): H 8.017 8.017 8.070 -0.053 RESID 58 (W): N 114.702 114.702 114.722 -0.020 RESID 58 (W): CA 56.453 56.453 58.276 -1.823 RESID 58 (W): H 6.496 6.496 7.576 -1.080 RESID 59 (K): N 117.393 117.393 119.848 -2.455 RESID 59 (K): CA 56.514 56.514 58.018 -1.504 RESID 59 (K): H 7.539 7.539 7.658 -0.119 RESID 60 (V): N 114.682 114.682 117.937 -3.255 RESID 60 (V): CA 62.105 62.105 63.364 -1.259 RESID 60 (V): H 7.072 7.072 7.475 -0.403 RESID 61 (G): N 105.827 105.827 107.342 -1.515 RESID 61 (G): CA 45.394 45.394 44.617 0.777 RESID 61 (G): H 7.428 7.428 7.651 -0.223 RESID 62 (H): N 119.294 119.294 119.683 -0.389 RESID 62 (H): CA 55.540 55.540 56.521 -0.981 RESID 62 (H): H 7.560 7.560 7.585 -0.025 RESID 63 (S): N 116.800 116.800 116.107 0.693 RESID 63 (S): CA 57.052 57.052 57.479 -0.427 RESID 63 (S): H 8.374 8.374 7.186 1.188 RESID 64 (I): N 125.724 125.724 123.729 1.995 RESID 64 (I): CA 60.192 60.192 60.699 -0.507 RESID 64 (I): H 8.765 8.765 8.877 -0.112 RESID 65 (R): N 126.352 126.352 127.970 -1.618 RESID 65 (R): CA 56.787 56.787 56.690 0.097 RESID 65 (R): H 8.989 8.989 8.669 0.320 RESID 66 (H): N 115.852 115.852 119.468 -3.616 RESID 66 (H): CA 51.801 51.801 52.689 -0.888 RESID 66 (H): H 8.828 8.828 7.896 0.932 RESID 67 (P): CA 65.218 65.218 65.347 -0.129 RESID 68 (D): N 110.757 110.757 116.373 -5.616 RESID 68 (D): CA 54.924 54.924 56.344 -1.420 RESID 68 (D): H 8.534 8.534 8.365 0.169 RESID 69 (V): N 114.622 114.622 113.403 1.219 RESID 69 (V): CA 62.228 62.228 63.265 -1.037 RESID 69 (V): H 7.165 7.165 7.224 -0.059 RESID 70 (E): N 115.759 115.759 118.394 -2.635 RESID 70 (E): CA 57.436 57.436 57.542 -0.106 RESID 70 (E): H 7.841 7.841 7.845 -0.004 RESID 71 (V): N 117.015 117.015 118.908 -1.893 RESID 71 (V): CA 60.245 60.245 61.070 -0.825 RESID 71 (V): H 7.807 7.807 7.931 -0.124 RESID 72 (D): N 131.432 131.432 128.679 2.753 RESID 72 (D): CA 55.707 55.707 55.220 0.487 RESID 72 (D): H 9.015 9.015 8.969 0.046 RESID 73 (G): N 112.946 112.946 113.519 -0.573 RESID 73 (G): CA 44.920 44.920 46.134 -1.214 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.161 -0.628 RESID 74 (F): CA 62.193 62.193 61.711 0.483 RESID 74 (F): H 7.634 7.634 7.693 -0.059 RESID 75 (S): N 109.154 109.154 112.680 -3.526 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.929 -1.694 RESID 77 (L): CA 53.829 53.829 54.754 -0.925 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.435 0.183 RESID 79 (W): N 124.564 124.564 124.715 -0.151 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.578 -3.835 RESID 83 (Q): CA 57.550 57.550 58.286 -0.736 RESID 83 (Q): H 7.598 7.598 7.815 -0.217 RESID 84 (K): N 120.052 120.052 121.428 -1.376 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.770 -0.597 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.450 -2.229 RESID 86 (K): CA 60.312 60.312 60.261 0.051 RESID 86 (K): H 8.280 8.280 8.061 0.219 RESID 87 (K): N 117.522 117.522 118.848 -1.326 RESID 87 (K): CA 58.507 58.507 59.646 -1.139 RESID 87 (K): H 8.643 8.643 8.278 0.365 RESID 88 (T): N 116.017 116.017 115.731 0.286 RESID 88 (T): CA 66.081 66.081 65.828 0.253 RESID 88 (T): H 7.837 7.837 8.087 -0.250 RESID 89 (A): N 123.210 123.210 121.448 1.762 RESID 89 (A): CA 54.197 54.197 54.172 0.025 RESID 89 (A): H 7.830 7.830 7.604 0.226 RESID 90 (E): N 116.765 116.765 118.728 -1.963 RESID 90 (E): CA 57.866 57.866 58.373 -0.507 RESID 90 (E): H 7.712 7.712 7.523 0.189 RESID 91 (A): N 120.568 120.568 121.763 -1.195 RESID 91 (A): CA 52.512 52.512 53.137 -0.625 RESID 91 (A): H 7.473 7.473 7.605 -0.132 RESID 92 (G): N 106.372 106.372 110.302 -3.930 RESID 92 (G): CA 45.200 45.200 45.009 0.191 RESID 92 (G): H 7.896 7.896 8.313 -0.417 RESID 93 (G): N 106.355 106.355 108.851 -2.496 RESID 93 (G): CA 44.404 44.404 44.764 -0.360 RESID 93 (G): H 7.772 7.772 8.127 -0.355 RESID 94 (V): N 118.147 118.147 121.835 -3.688 RESID 94 (V): CA 61.921 61.921 62.414 -0.493 RESID 94 (V): H 7.838 7.838 8.205 -0.367 RESID 95 (T): N 116.905 116.905 119.213 -2.308 RESID 95 (T): CA 61.544 61.544 62.034 -0.490 RESID 95 (T): H 8.147 8.147 8.353 -0.206 RESID 96 (G): N 110.815 110.815 112.093 -1.278 RESID 96 (G): CA 44.858 44.858 44.955 -0.097 RESID 96 (G): H 8.318 8.318 8.536 -0.218 RESID 97 (K): N 120.781 120.781 121.550 -0.769 RESID 97 (K): CA 55.966 55.966 57.336 -1.370 RESID 97 (K): H 8.245 8.245 8.498 -0.253 RESID 98 (G): N 109.911 109.911 106.900 3.011 RESID 98 (G): CA 45.016 45.016 44.694 0.322 RESID 98 (G): H 8.485 8.485 8.143 0.342 RESID 99 (Q): N 119.745 119.745 119.544 0.201 RESID 99 (Q): CA 55.478 55.478 56.621 -1.143 RESID 99 (Q): H 8.291 8.291 8.357 -0.066 RESID 100 (D): N 120.767 120.767 116.495 4.272 RESID 100 (D): CA 54.258 54.258 54.054 0.203 RESID 100 (D): H 8.372 8.372 8.803 -0.431 RESID 101 (G): N 108.642 108.642 108.861 -0.219 RESID 101 (G): CA 45.087 45.087 44.924 0.163 RESID 101 (G): H 8.273 8.273 8.578 -0.305 RESID 102 (I): N 119.653 119.653 120.360 -0.707 RESID 102 (I): CA 61.114 61.114 63.269 -2.155 RESID 102 (I): H 7.990 7.990 8.345 -0.355 RESID 103 (G): N 112.288 112.288 106.185 6.103 RESID 103 (G): CA 44.990 44.990 44.907 0.083 RESID 103 (G): H 8.517 8.517 8.424 0.093 RESID 104 (S): N 115.552 115.552 115.230 0.322 RESID 104 (S): CA 58.120 58.120 58.809 -0.689 RESID 104 (S): H 8.163 8.163 8.229 -0.066 RESID 105 (K): N 122.601 122.601 119.321 3.280 RESID 105 (K): CA 56.058 56.058 56.532 -0.474 RESID 105 (K): H 8.337 8.337 8.346 -0.009 RESID 106 (A): N 124.219 124.219 123.972 0.247 RESID 106 (A): CA 52.213 52.213 51.886 0.327 RESID 106 (A): H 8.153 8.153 7.607 0.546 RESID 107 (E): N 119.472 119.472 120.326 -0.854 RESID 107 (E): CA 55.794 55.794 57.170 -1.376 RESID 107 (E): H 8.239 8.239 8.406 -0.167 RESID 108 (K): N 123.677 123.677 124.642 -0.965 RESID 108 (K): CA 56.383 56.383 56.078 0.305 RESID 108 (K): H 8.605 8.605 8.458 0.147 RESID 109 (T): N 115.958 115.958 115.215 0.743 RESID 109 (T): CA 62.041 62.041 62.846 -0.805 RESID 109 (T): H 8.021 8.021 7.854 0.167 RESID 110 (L): N 127.056 127.056 128.774 -1.718 RESID 110 (L): CA 54.258 54.258 55.156 -0.898 RESID 110 (L): H 8.920 8.920 8.024 0.896 RESID 111 (G): N 106.863 106.863 108.390 -1.527 RESID 111 (G): CA 45.622 45.622 45.283 0.339 RESID 111 (G): H 8.418 8.418 8.558 -0.140 RESID 112 (D): N 115.365 115.365 118.710 -3.345 RESID 112 (D): CA 53.565 53.565 53.773 -0.208 RESID 112 (D): H 8.680 8.680 8.278 0.402 RESID 113 (F): N 115.749 115.749 117.679 -1.930 RESID 113 (F): CA 56.112 56.112 56.194 -0.083 RESID 113 (F): H 7.232 7.232 7.537 -0.305 RESID 114 (A): N 123.603 123.603 124.476 -0.873 RESID 114 (A): CA 50.537 50.537 50.397 0.140 RESID 114 (A): H 8.392 8.392 8.786 -0.394 RESID 115 (A): N 118.473 118.473 122.519 -4.046 RESID 115 (A): CA 50.203 50.203 50.755 -0.552 RESID 115 (A): H 8.616 8.616 8.534 0.082 RESID 116 (E): N 114.847 114.847 121.087 -6.240 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.341 0.354 RESID 117 (Y): N 117.299 117.299 120.147 -2.848 RESID 117 (Y): CA 57.752 57.752 58.097 -0.345 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.322 -1.736 RESID 118 (A): CA 53.372 53.372 52.785 0.588 RESID 118 (A): H 9.290 9.290 8.696 0.594 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.622 -0.502 RESID 119 (K): H 6.659 6.659 8.645 -1.986 RESID 120 (S): N 112.350 112.350 108.471 3.879 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.376 0.156 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.223 3.771 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.720 3.674 RESID 124 (T): CA 61.652 61.652 61.797 -0.145 RESID 124 (T): H 8.685 8.685 7.890 0.795 RESID 125 (C): N 126.502 126.502 126.560 -0.058 RESID 125 (C): CA 57.197 57.197 58.584 -1.387 RESID 125 (C): H 8.332 8.332 8.555 -0.223 RESID 126 (K): N 128.394 128.394 127.610 0.784 RESID 126 (K): CA 55.136 55.136 56.496 -1.360 RESID 126 (K): H 8.638 8.638 8.007 0.631 RESID 127 (G): N 111.594 111.594 107.458 4.136 RESID 127 (G): CA 45.534 45.534 46.016 -0.482 RESID 127 (G): H 9.154 9.154 7.654 1.500 RESID 128 (C): N 119.591 119.591 117.527 2.064 RESID 128 (C): CA 58.163 58.163 57.389 0.774 RESID 128 (C): H 8.103 8.103 7.688 0.415 RESID 129 (M): N 117.296 117.296 117.432 -0.136 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.977 -0.914 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.481 0.829 RESID 131 (K): N 119.472 119.472 122.727 -3.255 RESID 131 (K): CA 56.014 56.014 56.884 -0.870 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.671 -2.430 RESID 132 (I): CA 60.376 60.376 60.893 -0.517 RESID 132 (I): H 8.119 8.119 7.966 0.153 RESID 133 (E): N 128.930 128.930 127.178 1.752 RESID 133 (E): CA 56.198 56.198 55.112 1.085 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.429 -1.218 RESID 134 (K): CA 57.971 57.971 58.105 -0.133 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.791 -0.012 RESID 135 (G): H 8.810 8.810 8.797 0.013 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.214 -1.710 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.095 -0.459 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.586 -3.116 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.545 0.378 RESID 139 (L): N 121.615 121.615 121.762 -0.147 RESID 139 (L): CA 52.424 52.424 53.136 -0.712 RESID 139 (L): H 9.080 9.080 8.897 0.183 RESID 140 (S): N 115.766 115.766 112.567 3.199 RESID 140 (S): CA 54.504 54.504 57.157 -2.653 RESID 140 (S): H 9.278 9.278 8.711 0.567 RESID 141 (K): N 118.714 118.714 124.536 -5.822 RESID 141 (K): CA 54.680 54.680 54.436 0.244 RESID 141 (K): H 7.840 7.840 8.077 -0.237 RESID 142 (K): N 126.494 126.494 125.590 0.904 RESID 142 (K): CA 54.522 54.522 57.199 -2.677 RESID 142 (K): H 8.063 8.063 8.022 0.041 RESID 143 (M): N 119.894 119.894 122.124 -2.230 RESID 143 (M): CA 54.675 54.675 53.553 1.122 RESID 143 (M): H 8.804 8.804 8.638 0.166 RESID 144 (V): N 122.028 122.028 121.527 0.501 RESID 144 (V): CA 61.645 61.645 59.336 2.309 RESID 144 (V): H 8.193 8.193 8.241 -0.048 RESID 145 (D): N 131.694 131.694 129.260 2.434 RESID 145 (D): CA 50.326 50.326 51.304 -0.978 RESID 145 (D): H 9.811 9.811 8.550 1.261 RESID 146 (P): HA 4.108 4.108 4.306 -0.198 RESID 146 (P): CA 64.107 64.107 64.466 -0.359 RESID 147 (E): N 115.294 115.294 116.327 -1.033 RESID 147 (E): CA 56.541 56.541 57.575 -1.034 RESID 147 (E): H 8.320 8.320 8.688 -0.368 RESID 148 (K): N 117.929 117.929 119.231 -1.302 RESID 148 (K): CA 53.097 53.097 53.049 0.048 RESID 148 (K): H 7.660 7.660 7.289 0.371 RESID 149 (P): HA 4.233 4.233 4.359 -0.126 RESID 149 (P): CA 64.886 64.886 64.503 0.383 RESID 150 (Q): N 119.531 119.531 115.732 3.799 RESID 150 (Q): CA 56.883 56.883 57.435 -0.552 RESID 150 (Q): H 9.378 9.378 8.448 0.930 RESID 151 (L): N 117.441 117.441 118.128 -0.687 RESID 151 (L): CA 54.333 54.333 56.086 -1.753 RESID 151 (L): H 7.142 7.142 7.334 -0.192 RESID 152 (G): N 103.991 103.991 104.870 -0.879 RESID 152 (G): CA 44.272 44.272 44.639 -0.367 RESID 152 (G): H 7.441 7.441 7.425 0.016 RESID 153 (M): N 120.094 120.094 121.132 -1.038 RESID 153 (M): CA 55.456 55.456 55.833 -0.377 RESID 153 (M): H 8.224 8.224 8.294 -0.070 RESID 154 (I): N 121.419 121.419 124.961 -3.542 RESID 154 (I): CA 58.867 58.867 59.305 -0.438 RESID 154 (I): H 8.168 8.168 8.697 -0.529 RESID 155 (D): N 118.739 118.739 127.934 -9.195 RESID 155 (D): CA 55.803 55.803 54.565 1.238 RESID 155 (D): H 7.966 7.966 8.571 -0.605 RESID 156 (R): N 123.603 123.603 124.283 -0.680 RESID 156 (R): CA 54.689 54.689 55.008 -0.319 RESID 156 (R): H 7.803 7.803 8.126 -0.323 RESID 157 (W): N 122.394 122.394 125.916 -3.522 RESID 157 (W): CA 56.769 56.769 56.426 0.343 RESID 157 (W): H 8.527 8.527 8.234 0.293 RESID 158 (Y): N 114.400 114.400 114.348 0.052 RESID 158 (Y): CA 56.389 56.389 57.859 -1.470 RESID 158 (Y): H 9.752 9.752 9.084 0.668 RESID 159 (H): N 120.603 120.603 121.424 -0.821 RESID 159 (H): CA 57.330 57.330 55.419 1.911 RESID 159 (H): H 9.511 9.511 8.244 1.267 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.706 1.412 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.158 -0.615 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.622 0.585 RESID 162 (C): CA 62.166 62.166 62.291 -0.125 RESID 162 (C): H 7.172 7.172 8.201 -1.029 RESID 163 (F): N 123.835 123.835 121.015 2.820 RESID 163 (F): CA 60.820 60.820 61.755 -0.935 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.599 -3.741 RESID 164 (V): CA 66.673 66.673 66.609 0.064 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.718 -1.245 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.713 -0.064 RESID 166 (N): CA 52.635 52.635 52.687 -0.052 RESID 166 (N): H 7.171 7.171 7.420 -0.249 RESID 167 (R): N 119.145 119.145 120.089 -0.944 RESID 167 (R): CA 60.481 60.481 60.130 0.350 RESID 167 (R): H 7.119 7.119 7.514 -0.395 RESID 168 (E): N 118.509 118.509 119.526 -1.017 RESID 168 (E): CA 59.103 59.103 59.505 -0.402 RESID 168 (E): H 8.424 8.424 8.560 -0.136 RESID 169 (E): N 122.739 122.739 120.630 2.109 RESID 169 (E): CA 58.892 58.892 58.616 0.276 RESID 169 (E): H 8.395 8.395 8.463 -0.068 RESID 170 (L): N 115.955 115.955 115.909 0.046 RESID 170 (L): CA 54.925 54.925 54.878 0.047 RESID 170 (L): H 7.761 7.761 7.758 0.003 RESID 171 (G): N 106.618 106.618 106.389 0.229 RESID 171 (G): CA 45.188 45.188 45.521 -0.333 RESID 171 (G): H 7.734 7.734 7.712 0.022 RESID 172 (F): N 123.738 123.738 121.336 2.402 RESID 172 (F): CA 57.734 57.734 56.126 1.608 RESID 172 (F): H 8.125 8.125 8.207 -0.082 RESID 173 (R): N 126.794 126.794 125.240 1.554 RESID 173 (R): CA 55.154 55.154 56.006 -0.852 RESID 173 (R): H 5.925 5.925 7.573 -1.648 RESID 174 (P): HA 4.175 4.175 4.510 -0.335 RESID 174 (P): CA 65.163 65.163 65.246 -0.083 RESID 175 (E): N 112.619 112.619 117.047 -4.428 RESID 175 (E): CA 56.944 56.944 56.928 0.016 RESID 175 (E): H 8.966 8.966 8.471 0.495 RESID 176 (Y): N 122.386 122.386 119.512 2.874 RESID 176 (Y): CA 52.993 52.993 58.760 -5.767 RESID 176 (Y): H 7.514 7.514 7.067 0.447 RESID 177 (S): N 112.252 112.252 116.536 -4.284 RESID 177 (S): CA 55.415 55.415 56.056 -0.641 RESID 177 (S): H 8.126 8.126 9.622 -1.496 RESID 178 (A): N 121.897 121.897 124.360 -2.463 RESID 178 (A): CA 53.959 53.959 55.367 -1.408 RESID 178 (A): H 8.449 8.449 8.547 -0.098 RESID 179 (S): N 106.363 106.363 111.221 -4.858 RESID 179 (S): CA 58.892 58.892 59.814 -0.922 RESID 179 (S): H 7.450 7.450 8.225 -0.775 RESID 180 (Q): N 118.340 118.340 119.047 -0.707 RESID 180 (Q): CA 55.953 55.953 55.553 0.400 RESID 180 (Q): H 7.598 7.598 7.314 0.284 RESID 181 (L): N 119.508 119.508 121.433 -1.925 RESID 181 (L): CA 55.136 55.136 55.232 -0.096 RESID 181 (L): H 7.652 7.652 7.479 0.173 RESID 182 (K): N 128.519 128.519 124.071 4.448 RESID 182 (K): CA 58.640 58.640 57.674 0.966 RESID 182 (K): H 9.088 9.088 8.671 0.417 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.382 -0.480 RESID 183 (G): H 8.929 8.929 8.702 0.227 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.986 -0.372 RESID 184 (F): H 8.162 8.162 8.178 -0.016 RESID 185 (S): N 107.653 107.653 114.534 -6.881 RESID 185 (S): CA 60.578 60.578 61.407 -0.829 RESID 185 (S): H 8.495 8.495 8.938 -0.443 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.434 0.264 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.093 -1.294 RESID 187 (L): CA 54.130 54.130 53.755 0.376 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.062 -1.810 RESID 188 (A): CA 51.748 51.748 52.150 -0.402 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.816 1.123 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.263 -0.682 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.693 -3.893 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.948 -0.708 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.854 -0.845 RESID 195 (L): CA 57.254 57.254 57.845 -0.591 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.265 -0.346 RESID 196 (K): CA 59.454 59.454 59.605 -0.152 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.012 -0.927 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.180 -1.354 RESID 198 (Q): CA 57.281 57.281 57.259 0.022 RESID 198 (Q): H 7.315 7.315 7.694 -0.379 RESID 199 (L): N 117.828 117.828 122.434 -4.606 RESID 199 (L): CA 51.380 51.380 52.115 -0.735 RESID 199 (L): H 8.025 8.025 8.291 -0.266 RESID 200 (P): CA 63.527 63.527 64.658 -1.131 RESID 201 (G): N 108.409 108.409 106.516 1.893 RESID 201 (G): CA 44.297 44.297 45.548 -1.252 RESID 201 (G): H 8.370 8.370 8.491 -0.121 RESID 202 (V): N 120.044 120.044 122.552 -2.508 RESID 202 (V): CA 61.298 61.298 63.182 -1.884 RESID 202 (V): H 8.050 8.050 7.896 0.154 RESID 203 (K): N 124.891 124.891 128.425 -3.534 RESID 203 (K): CA 55.636 55.636 55.677 -0.041 RESID 203 (K): H 8.350 8.350 8.423 -0.073 RESID 204 (S): N 117.895 117.895 116.842 1.053 RESID 204 (S): CA 57.849 57.849 59.014 -1.165 RESID 204 (S): H 8.375 8.375 8.351 0.024 RESID 205 (E): N 123.136 123.136 119.983 3.153 RESID 205 (E): CA 56.237 56.237 56.618 -0.381 RESID 205 (E): H 8.516 8.516 8.722 -0.206 RESID 206 (G): N 109.546 109.546 107.034 2.512 RESID 206 (G): CA 44.867 44.867 44.544 0.323 RESID 206 (G): H 8.378 8.378 8.288 0.090 RESID 207 (K): N 120.795 120.795 120.237 0.558 RESID 207 (K): CA 55.675 55.675 56.624 -0.949 RESID 207 (K): H 8.120 8.120 8.220 -0.100 RESID 208 (R): N 122.719 122.719 119.118 3.601 RESID 208 (R): CA 55.610 55.610 57.014 -1.404 RESID 208 (R): H 8.403 8.403 8.317 0.086 RESID 209 (K): N 122.771 122.771 120.305 2.466 RESID 209 (K): CA 56.294 56.294 55.749 0.545 RESID 209 (K): H 8.344 8.344 7.978 0.366 RESID 210 (G): N 110.488 110.488 112.697 -2.209 RESID 210 (G): CA 45.060 45.060 44.553 0.507 RESID 210 (G): H 8.587 8.587 8.330 0.257 RESID 211 (D): N 120.011 120.011 119.122 0.889 RESID 211 (D): CA 53.933 53.933 53.493 0.440 RESID 211 (D): H 8.192 8.192 8.189 0.003 RESID 212 (E): N 120.328 120.328 120.299 0.029 RESID 212 (E): CA 56.435 56.435 56.458 -0.023 RESID 212 (E): H 8.386 8.386 8.543 -0.157 RESID 213 (V): N 119.504 119.504 118.235 1.269 RESID 213 (V): CA 61.539 61.539 61.523 0.016 RESID 213 (V): H 8.070 8.070 8.294 -0.224 N HA C CA CB H RESID 4 (S): -3.693 ----- ----- -0.440 ----- -0.231 RESID 5 (S): 3.504 ----- ----- -0.173 ----- 0.526 RESID 6 (D): -0.393 ----- ----- -1.411 ----- -0.275 RESID 7 (K): 2.165 ----- ----- -0.868 ----- 0.380 RESID 8 (L): 1.676 ----- ----- 0.104 ----- 0.137 RESID 9 (Y): -5.376 ----- ----- -2.334 ----- -0.775 RESID 10 (R): 0.254 ----- ----- -0.673 ----- -0.555 RESID 11 (V): -1.867 ----- ----- -1.547 ----- 0.098 RESID 12 (E): -4.970 ----- ----- -0.512 ----- 0.031 RESID 13 (Y): -1.889 ----- ----- -0.624 ----- -0.560 RESID 14 (A): -1.762 ----- ----- 0.875 ----- 0.651 RESID 15 (K): -1.794 ----- ----- -0.485 ----- -1.947 RESID 16 (S): 3.782 ----- ----- 0.039 ----- 0.314 RESID 17 (G): 2.282 ----- ----- 0.114 ----- 0.428 RESID 18 (R): -4.662 ----- ----- -0.095 ----- 0.895 RESID 19 (A): 0.962 ----- ----- -0.508 ----- 0.710 RESID 20 (S): -1.275 ----- ----- 0.081 ----- 0.295 RESID 21 (C): 0.062 ----- ----- -1.754 ----- -0.668 RESID 22 (K): -1.005 ----- ----- -1.701 ----- 0.425 RESID 23 (K): 2.086 ----- ----- -0.988 ----- 1.090 RESID 24 (C): 0.104 ----- ----- 0.933 ----- 0.023 RESID 25 (S): 2.150 ----- ----- 0.825 ----- -0.176 RESID 26 (E): -1.871 ----- ----- -1.628 ----- 0.698 RESID 27 (S): 0.546 ----- ----- 0.052 ----- 0.062 RESID 28 (I): 3.046 ----- ----- -0.490 ----- -0.616 RESID 29 (P): ----- ----- ----- 0.407 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.183 ----- 0.425 RESID 31 (D): 0.007 ----- ----- 1.109 ----- 0.221 RESID 32 (S): 1.062 ----- ----- 0.072 ----- 0.140 RESID 33 (L): -2.434 ----- ----- 0.384 ----- 0.105 RESID 34 (R): 0.137 ----- ----- -0.573 ----- 0.495 RESID 35 (M): -0.714 ----- ----- -1.345 ----- -0.101 RESID 36 (A): 1.394 ----- ----- -0.789 ----- 0.631 RESID 37 (I): -6.603 ----- ----- -0.145 ----- -0.288 RESID 38 (M): -4.573 ----- ----- -4.420 ----- -0.355 RESID 39 (V): 1.445 ----- ----- -1.999 ----- 0.943 RESID 40 (Q): -1.695 ----- ----- -0.708 ----- -0.340 RESID 42 (P): ----- ----- ----- -1.762 ----- ----- RESID 43 (M): 0.294 ----- ----- -0.045 ----- 0.193 RESID 44 (F): 1.120 ----- ----- -1.198 ----- 0.049 RESID 45 (D): -3.614 ----- ----- -1.820 ----- -0.257 RESID 46 (G): 0.516 ----- ----- -0.675 ----- -0.748 RESID 47 (K): -4.551 ----- ----- -1.593 ----- -0.360 RESID 48 (V): -8.630 ----- ----- -2.679 ----- 0.375 RESID 49 (P): ----- ----- ----- 0.161 ----- ----- RESID 50 (H): 1.226 ----- ----- -1.211 ----- 1.032 RESID 51 (W): -2.965 ----- ----- 0.331 ----- 0.591 RESID 52 (Y): -1.467 ----- ----- -1.290 ----- 0.147 RESID 53 (H): -1.912 ----- ----- 1.480 ----- 0.438 RESID 54 (F): -1.251 ----- ----- 1.007 ----- 0.225 RESID 55 (S): -5.966 ----- ----- -0.451 ----- 0.535 RESID 56 (C): -1.819 ----- ----- 0.538 ----- -1.272 RESID 57 (F): -4.069 ----- ----- -0.766 ----- -0.053 RESID 58 (W): -0.020 ----- ----- -1.823 ----- -1.080 RESID 59 (K): -2.455 ----- ----- -1.504 ----- -0.119 RESID 60 (V): -3.255 ----- ----- -1.259 ----- -0.403 RESID 61 (G): -1.515 ----- ----- 0.777 ----- -0.223 RESID 62 (H): -0.389 ----- ----- -0.981 ----- -0.025 RESID 63 (S): 0.693 ----- ----- -0.427 ----- 1.188 RESID 64 (I): 1.995 ----- ----- -0.507 ----- -0.112 RESID 65 (R): -1.618 ----- ----- 0.097 ----- 0.320 RESID 66 (H): -3.616 ----- ----- -0.888 ----- 0.932 RESID 67 (P): ----- ----- ----- -0.129 ----- ----- RESID 68 (D): -5.616 ----- ----- -1.420 ----- 0.169 RESID 69 (V): 1.219 ----- ----- -1.037 ----- -0.059 RESID 70 (E): -2.635 ----- ----- -0.106 ----- -0.004 RESID 71 (V): -1.893 ----- ----- -0.825 ----- -0.124 RESID 72 (D): 2.753 ----- ----- 0.487 ----- 0.046 RESID 73 (G): -0.573 ----- ----- -1.214 ----- -0.086 RESID 74 (F): -0.628 ----- ----- 0.483 ----- -0.059 RESID 75 (S): -3.526 ----- ----- -0.483 ----- -0.158 RESID 76 (E): -1.137 ----- ----- -0.305 ----- -0.129 RESID 77 (L): -1.694 ----- ----- -0.925 ----- -0.228 RESID 78 (R): -0.736 ----- ----- 0.362 ----- 0.183 RESID 79 (W): -0.151 ----- ----- 0.766 ----- 0.049 RESID 80 (D): -0.340 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.966 ----- ----- -0.317 ----- -0.485 RESID 82 (Q): 2.144 ----- ----- 0.446 ----- 0.369 RESID 83 (Q): -3.835 ----- ----- -0.736 ----- -0.217 RESID 84 (K): -1.376 ----- ----- -0.715 ----- -0.546 RESID 85 (V): 2.057 ----- ----- -0.597 ----- 0.290 RESID 86 (K): -2.229 ----- ----- 0.051 ----- 0.219 RESID 87 (K): -1.326 ----- ----- -1.139 ----- 0.365 RESID 88 (T): 0.286 ----- ----- 0.253 ----- -0.250 RESID 89 (A): 1.762 ----- ----- 0.025 ----- 0.226 RESID 90 (E): -1.963 ----- ----- -0.507 ----- 0.189 RESID 91 (A): -1.195 ----- ----- -0.625 ----- -0.132 RESID 92 (G): -3.930 ----- ----- 0.191 ----- -0.417 RESID 93 (G): -2.496 ----- ----- -0.360 ----- -0.355 RESID 94 (V): -3.688 ----- ----- -0.493 ----- -0.367 RESID 95 (T): -2.308 ----- ----- -0.490 ----- -0.206 RESID 96 (G): -1.278 ----- ----- -0.097 ----- -0.218 RESID 97 (K): -0.769 ----- ----- -1.370 ----- -0.253 RESID 98 (G): 3.011 ----- ----- 0.322 ----- 0.342 RESID 99 (Q): 0.201 ----- ----- -1.143 ----- -0.066 RESID 100 (D): 4.272 ----- ----- 0.203 ----- -0.431 RESID 101 (G): -0.219 ----- ----- 0.163 ----- -0.305 RESID 102 (I): -0.707 ----- ----- -2.155 ----- -0.355 RESID 103 (G): 6.103 ----- ----- 0.083 ----- 0.093 RESID 104 (S): 0.322 ----- ----- -0.689 ----- -0.066 RESID 105 (K): 3.280 ----- ----- -0.474 ----- -0.009 RESID 106 (A): 0.247 ----- ----- 0.327 ----- 0.546 RESID 107 (E): -0.854 ----- ----- -1.376 ----- -0.167 RESID 108 (K): -0.965 ----- ----- 0.305 ----- 0.147 RESID 109 (T): 0.743 ----- ----- -0.805 ----- 0.167 RESID 110 (L): -1.718 ----- ----- -0.898 ----- 0.896 RESID 111 (G): -1.527 ----- ----- 0.339 ----- -0.140 RESID 112 (D): -3.345 ----- ----- -0.208 ----- 0.402 RESID 113 (F): -1.930 ----- ----- -0.083 ----- -0.305 RESID 114 (A): -0.873 ----- ----- 0.140 ----- -0.394 RESID 115 (A): -4.046 ----- ----- -0.552 ----- 0.082 RESID 116 (E): -6.240 ----- ----- -0.597 ----- 0.354 RESID 117 (Y): -2.848 ----- ----- -0.345 ----- -0.508 RESID 118 (A): -1.736 ----- ----- 0.588 ----- 0.594 RESID 119 (K): -2.286 ----- ----- -0.502 ----- -1.986 RESID 120 (S): 3.879 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.601 ----- ----- 0.156 ----- 1.115 RESID 123 (S): 3.771 ----- ----- -0.295 ----- 1.758 RESID 124 (T): 3.674 ----- ----- -0.145 ----- 0.795 RESID 125 (C): -0.058 ----- ----- -1.387 ----- -0.223 RESID 126 (K): 0.784 ----- ----- -1.360 ----- 0.631 RESID 127 (G): 4.136 ----- ----- -0.482 ----- 1.500 RESID 128 (C): 2.064 ----- ----- 0.774 ----- 0.415 RESID 129 (M): -0.136 ----- ----- -0.110 ----- -0.073 RESID 130 (E): -0.914 ----- ----- -1.162 ----- 0.829 RESID 131 (K): -3.255 ----- ----- -0.870 ----- 0.013 RESID 132 (I): -2.430 ----- ----- -0.517 ----- 0.153 RESID 133 (E): 1.752 ----- ----- 1.085 ----- 0.159 RESID 134 (K): -1.218 ----- ----- -0.133 ----- -0.325 RESID 135 (G): -1.335 ----- ----- -0.012 ----- 0.013 RESID 136 (Q): -2.686 ----- ----- -1.710 ----- -0.191 RESID 137 (V): -0.459 ----- ----- 0.484 ----- 0.126 RESID 138 (R): -3.116 ----- ----- -0.986 ----- 0.378 RESID 139 (L): -0.147 ----- ----- -0.712 ----- 0.183 RESID 140 (S): 3.199 ----- ----- -2.653 ----- 0.567 RESID 141 (K): -5.822 ----- ----- 0.244 ----- -0.237 RESID 142 (K): 0.904 ----- ----- -2.677 ----- 0.041 RESID 143 (M): -2.230 ----- ----- 1.122 ----- 0.166 RESID 144 (V): 0.501 ----- ----- 2.309 ----- -0.048 RESID 145 (D): 2.434 ----- ----- -0.978 ----- 1.261 RESID 146 (P): ----- -0.198 ----- -0.359 ----- ----- RESID 147 (E): -1.033 ----- ----- -1.034 ----- -0.368 RESID 148 (K): -1.302 ----- ----- 0.048 ----- 0.371 RESID 149 (P): ----- -0.126 ----- 0.383 ----- ----- RESID 150 (Q): 3.799 ----- ----- -0.552 ----- 0.930 RESID 151 (L): -0.687 ----- ----- -1.753 ----- -0.192 RESID 152 (G): -0.879 ----- ----- -0.367 ----- 0.016 RESID 153 (M): -1.038 ----- ----- -0.377 ----- -0.070 RESID 154 (I): -3.542 ----- ----- -0.438 ----- -0.529 RESID 155 (D): -9.195 ----- ----- 1.238 ----- -0.605 RESID 156 (R): -0.680 ----- ----- -0.319 ----- -0.323 RESID 157 (W): -3.522 ----- ----- 0.343 ----- 0.293 RESID 158 (Y): 0.052 ----- ----- -1.470 ----- 0.668 RESID 159 (H): -0.821 ----- ----- 1.911 ----- 1.267 RESID 160 (P): ----- -0.101 ----- 1.412 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.615 ----- 0.593 RESID 162 (C): 0.585 ----- ----- -0.125 ----- -1.029 RESID 163 (F): 2.820 ----- ----- -0.935 ----- 0.021 RESID 164 (V): -3.741 ----- ----- 0.064 ----- -0.129 RESID 165 (K): -1.245 ----- ----- -0.587 ----- -0.453 RESID 166 (N): -0.064 ----- ----- -0.052 ----- -0.249 RESID 167 (R): -0.944 ----- ----- 0.350 ----- -0.395 RESID 168 (E): -1.017 ----- ----- -0.402 ----- -0.136 RESID 169 (E): 2.109 ----- ----- 0.276 ----- -0.068 RESID 170 (L): 0.046 ----- ----- 0.047 ----- 0.003 RESID 171 (G): 0.229 ----- ----- -0.333 ----- 0.022 RESID 172 (F): 2.402 ----- ----- 1.608 ----- -0.082 RESID 173 (R): 1.554 ----- ----- -0.852 ----- -1.648 RESID 174 (P): ----- -0.335 ----- -0.083 ----- ----- RESID 175 (E): -4.428 ----- ----- 0.016 ----- 0.495 RESID 176 (Y): 2.874 ----- ----- -5.767 ----- 0.447 RESID 177 (S): -4.284 ----- ----- -0.641 ----- -1.496 RESID 178 (A): -2.463 ----- ----- -1.408 ----- -0.098 RESID 179 (S): -4.858 ----- ----- -0.922 ----- -0.775 RESID 180 (Q): -0.707 ----- ----- 0.400 ----- 0.284 RESID 181 (L): -1.925 ----- ----- -0.096 ----- 0.173 RESID 182 (K): 4.448 ----- ----- 0.966 ----- 0.417 RESID 183 (G): -0.996 ----- ----- -0.480 ----- 0.227 RESID 184 (F): -0.477 ----- ----- -0.372 ----- -0.016 RESID 185 (S): -6.881 ----- ----- -0.829 ----- -0.443 RESID 186 (L): -1.148 ----- ----- 0.264 ----- 0.015 RESID 187 (L): -1.294 ----- ----- 0.376 ----- -0.148 RESID 188 (A): -1.810 ----- ----- -0.402 ----- 0.346 RESID 189 (T): 1.123 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.770 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.682 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.824 ----- ----- 0.376 ----- 0.344 RESID 193 (E): -3.893 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.708 ----- ----- -0.317 ----- -0.074 RESID 195 (L): -0.845 ----- ----- -0.591 ----- 0.358 RESID 196 (K): -0.346 ----- ----- -0.152 ----- 0.261 RESID 197 (K): -3.689 ----- ----- -0.927 ----- -0.508 RESID 198 (Q): -1.354 ----- ----- 0.022 ----- -0.379 RESID 199 (L): -4.606 ----- ----- -0.735 ----- -0.266 RESID 200 (P): ----- ----- ----- -1.131 ----- ----- RESID 201 (G): 1.893 ----- ----- -1.252 ----- -0.121 RESID 202 (V): -2.508 ----- ----- -1.884 ----- 0.154 RESID 203 (K): -3.534 ----- ----- -0.041 ----- -0.073 RESID 204 (S): 1.053 ----- ----- -1.165 ----- 0.024 RESID 205 (E): 3.153 ----- ----- -0.381 ----- -0.206 RESID 206 (G): 2.512 ----- ----- 0.323 ----- 0.090 RESID 207 (K): 0.558 ----- ----- -0.949 ----- -0.100 RESID 208 (R): 3.601 ----- ----- -1.404 ----- 0.086 RESID 209 (K): 2.466 ----- ----- 0.545 ----- 0.366 RESID 210 (G): -2.209 ----- ----- 0.507 ----- 0.257 RESID 211 (D): 0.889 ----- ----- 0.440 ----- 0.003 RESID 212 (E): 0.029 ----- ----- -0.023 ----- -0.157 RESID 213 (V): 1.269 ----- ----- 0.016 ----- -0.224 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 199 Average Difference: 0.816 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 4 Average Difference: 0.190 +/- 0.105 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: 1.038 ppm Count: 209 Average Difference: 0.434 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 199 Average Difference: -0.041 +/- 0.529 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.011 -0.962 RESID 4 (S): N 117.200 117.200 118.986 -1.786 RESID 4 (S): CA 58.033 58.033 58.574 -0.541 RESID 4 (S): H 8.517 8.517 8.764 -0.247 RESID 5 (S): N 117.200 117.200 116.777 0.423 RESID 5 (S): CA 57.862 57.862 58.188 -0.327 RESID 5 (S): H 8.360 8.360 8.096 0.264 RESID 6 (D): N 122.367 122.367 123.518 -1.151 RESID 6 (D): CA 53.834 53.834 53.401 0.433 RESID 6 (D): H 8.319 8.319 8.696 -0.377 RESID 7 (K): N 120.499 120.499 119.888 0.611 RESID 7 (K): CA 55.812 55.812 56.266 -0.454 RESID 7 (K): H 8.147 8.147 7.943 0.204 RESID 8 (L): N 123.053 123.053 121.980 1.073 RESID 8 (L): CA 55.461 55.461 54.938 0.523 RESID 8 (L): H 8.763 8.763 8.705 0.058 RESID 9 (Y): N 110.539 110.539 116.691 -6.152 RESID 9 (Y): CA 53.925 53.925 56.421 -2.496 RESID 9 (Y): H 6.704 6.704 7.432 -0.728 RESID 10 (R): N 120.781 120.781 120.503 0.278 RESID 10 (R): CA 54.084 54.084 54.764 -0.680 RESID 10 (R): H 8.290 8.290 8.822 -0.532 RESID 11 (V): N 122.794 122.794 124.652 -1.858 RESID 11 (V): CA 58.094 58.094 59.643 -1.549 RESID 11 (V): H 8.878 8.878 8.775 0.103 RESID 12 (E): N 119.267 119.267 124.208 -4.941 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.277 -1.894 RESID 13 (Y): CA 56.812 56.812 57.443 -0.631 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.669 -0.483 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.681 2.297 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 120.383 -5.189 RESID 18 (R): CA 56.180 56.180 56.287 -0.107 RESID 18 (R): H 8.473 8.473 7.589 0.884 RESID 19 (A): N 123.894 123.894 123.957 -0.063 RESID 19 (A): CA 51.704 51.704 52.266 -0.562 RESID 19 (A): H 8.773 8.773 8.101 0.672 RESID 20 (S): N 116.692 116.692 117.648 -0.956 RESID 20 (S): CA 56.681 56.681 56.157 0.524 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.137 0.136 RESID 21 (C): CA 57.694 57.694 59.447 -1.753 RESID 21 (C): H 8.043 8.043 8.651 -0.608 RESID 22 (K): N 128.187 128.187 129.124 -0.937 RESID 22 (K): CA 55.880 55.880 57.822 -1.942 RESID 22 (K): H 8.556 8.556 8.168 0.388 RESID 23 (K): N 121.212 121.212 119.010 2.202 RESID 23 (K): CA 57.076 57.076 58.031 -0.955 RESID 23 (K): H 8.954 8.954 7.870 1.084 RESID 24 (C): N 116.990 116.990 116.953 0.037 RESID 24 (C): CA 58.788 58.788 57.876 0.912 RESID 24 (C): H 8.159 8.159 8.130 0.029 RESID 25 (S): N 116.069 116.069 113.915 2.154 RESID 25 (S): CA 61.034 61.034 60.198 0.836 RESID 25 (S): H 8.079 8.079 8.258 -0.179 RESID 26 (E): N 120.600 120.600 122.479 -1.879 RESID 26 (E): CA 55.136 55.136 56.785 -1.649 RESID 26 (E): H 8.249 8.249 7.549 0.700 RESID 27 (S): N 116.320 116.320 115.765 0.555 RESID 27 (S): CA 58.834 58.834 58.775 0.059 RESID 27 (S): H 8.712 8.712 8.638 0.074 RESID 28 (I): N 126.595 126.595 123.548 3.047 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.011 0.009 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.672 1.074 RESID 32 (S): CA 58.427 58.427 58.350 0.077 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.543 -2.446 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.468 0.120 RESID 34 (R): CA 53.495 53.495 54.083 -0.588 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.351 -0.744 RESID 35 (M): CA 53.003 53.003 54.389 -1.386 RESID 35 (M): H 8.521 8.521 8.655 -0.134 RESID 36 (A): N 123.494 123.494 122.049 1.445 RESID 36 (A): CA 49.299 49.299 50.080 -0.781 RESID 36 (A): H 9.440 9.440 8.829 0.611 RESID 37 (I): N 116.136 116.136 122.533 -6.397 RESID 37 (I): CA 59.805 59.805 59.615 0.190 RESID 37 (I): H 7.849 7.849 8.091 -0.242 RESID 38 (M): N 125.094 125.094 129.468 -4.374 RESID 38 (M): CA 52.292 52.292 56.474 -4.182 RESID 38 (M): H 8.242 8.242 8.425 -0.183 RESID 39 (V): N 121.400 121.400 121.013 0.387 RESID 39 (V): CA 59.383 59.383 59.274 0.109 RESID 39 (V): H 8.523 8.523 8.185 0.338 RESID 40 (Q): N 123.935 123.935 124.887 -0.952 RESID 40 (Q): CA 55.578 55.578 55.316 0.262 RESID 40 (Q): H 8.402 8.402 8.423 -0.021 RESID 42 (P): CA 62.881 62.881 64.798 -1.917 RESID 43 (M): N 116.094 116.094 116.264 -0.170 RESID 43 (M): CA 55.596 55.596 56.184 -0.588 RESID 43 (M): H 8.014 8.014 8.034 -0.020 RESID 44 (F): N 115.285 115.285 113.870 1.415 RESID 44 (F): CA 54.826 54.826 55.830 -1.004 RESID 44 (F): H 7.038 7.038 7.274 -0.236 RESID 45 (D): N 118.794 118.794 122.305 -3.511 RESID 45 (D): CA 53.162 53.162 54.307 -1.145 RESID 45 (D): H 8.373 8.373 8.595 -0.222 RESID 46 (G): N 110.990 110.990 110.446 0.544 RESID 46 (G): CA 44.234 44.234 45.066 -0.832 RESID 46 (G): H 7.382 7.382 7.731 -0.349 RESID 47 (K): N 116.894 116.894 120.939 -4.045 RESID 47 (K): CA 54.030 54.030 55.587 -1.557 RESID 47 (K): H 8.049 8.049 8.273 -0.224 RESID 48 (V): N 116.436 116.436 124.298 -7.862 RESID 48 (V): CA 56.703 56.703 58.156 -1.453 RESID 48 (V): H 8.920 8.920 8.707 0.213 RESID 49 (P): CA 61.596 61.596 61.470 0.126 RESID 50 (H): N 124.294 124.294 123.052 1.242 RESID 50 (H): CA 53.907 53.907 55.117 -1.210 RESID 50 (H): H 8.678 8.678 7.616 1.062 RESID 51 (W): N 121.479 121.479 124.422 -2.943 RESID 51 (W): CA 57.129 57.129 56.810 0.319 RESID 51 (W): H 8.756 8.756 8.172 0.584 RESID 52 (Y): N 114.163 114.163 115.630 -1.467 RESID 52 (Y): CA 56.066 56.066 57.399 -1.333 RESID 52 (Y): H 9.313 9.313 9.203 0.110 RESID 53 (H): N 118.763 118.763 120.712 -1.949 RESID 53 (H): CA 59.604 59.604 58.160 1.444 RESID 53 (H): H 8.838 8.838 8.413 0.425 RESID 54 (F): N 123.038 123.038 124.325 -1.287 RESID 54 (F): CA 63.458 63.458 62.483 0.975 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.958 -5.980 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.572 -1.833 RESID 56 (C): CA 62.790 62.790 62.266 0.524 RESID 56 (C): H 7.016 7.016 8.307 -1.291 RESID 57 (F): N 117.761 117.761 121.640 -3.879 RESID 57 (F): CA 60.929 60.929 61.623 -0.694 RESID 57 (F): H 8.017 8.017 8.139 -0.122 RESID 58 (W): N 114.702 114.702 114.384 0.318 RESID 58 (W): CA 56.453 56.453 57.889 -1.436 RESID 58 (W): H 6.496 6.496 7.579 -1.083 RESID 59 (K): N 117.393 117.393 119.628 -2.235 RESID 59 (K): CA 56.514 56.514 58.135 -1.621 RESID 59 (K): H 7.539 7.539 7.690 -0.151 RESID 60 (V): N 114.682 114.682 117.342 -2.660 RESID 60 (V): CA 62.105 62.105 62.271 -0.166 RESID 60 (V): H 7.072 7.072 7.334 -0.262 RESID 61 (G): N 105.827 105.827 107.103 -1.276 RESID 61 (G): CA 45.394 45.394 44.594 0.800 RESID 61 (G): H 7.428 7.428 7.274 0.154 RESID 62 (H): N 119.294 119.294 119.737 -0.443 RESID 62 (H): CA 55.540 55.540 55.630 -0.090 RESID 62 (H): H 7.560 7.560 7.189 0.371 RESID 63 (S): N 116.800 116.800 116.912 -0.112 RESID 63 (S): CA 57.052 57.052 57.270 -0.218 RESID 63 (S): H 8.374 8.374 8.419 -0.045 RESID 64 (I): N 125.724 125.724 124.391 1.333 RESID 64 (I): CA 60.192 60.192 61.016 -0.824 RESID 64 (I): H 8.765 8.765 8.756 0.009 RESID 65 (R): N 126.352 126.352 127.404 -1.052 RESID 65 (R): CA 56.787 56.787 56.737 0.050 RESID 65 (R): H 8.989 8.989 8.770 0.219 RESID 66 (H): N 115.852 115.852 119.812 -3.960 RESID 66 (H): CA 51.801 51.801 52.500 -0.699 RESID 66 (H): H 8.828 8.828 7.835 0.993 RESID 67 (P): CA 65.218 65.218 65.304 -0.086 RESID 68 (D): N 110.757 110.757 116.365 -5.608 RESID 68 (D): CA 54.924 54.924 56.331 -1.407 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.411 1.211 RESID 69 (V): CA 62.228 62.228 63.248 -1.020 RESID 69 (V): H 7.165 7.165 7.209 -0.044 RESID 70 (E): N 115.759 115.759 118.404 -2.645 RESID 70 (E): CA 57.436 57.436 57.493 -0.057 RESID 70 (E): H 7.841 7.841 7.821 0.020 RESID 71 (V): N 117.015 117.015 118.905 -1.890 RESID 71 (V): CA 60.245 60.245 61.048 -0.804 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.652 2.780 RESID 72 (D): CA 55.707 55.707 55.194 0.513 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.494 -0.548 RESID 73 (G): CA 44.920 44.920 46.139 -1.220 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.140 -0.607 RESID 74 (F): CA 62.193 62.193 61.701 0.492 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.699 -3.545 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.131 -1.131 RESID 76 (E): CA 55.987 55.987 56.295 -0.308 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.657 0.357 RESID 78 (R): H 8.618 8.618 8.422 0.196 RESID 79 (W): N 124.564 124.564 124.717 -0.153 RESID 79 (W): CA 61.693 61.693 60.925 0.768 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.643 -3.900 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.426 -1.374 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.999 2.054 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.466 -2.245 RESID 86 (K): CA 60.312 60.312 60.236 0.076 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 118.978 -1.456 RESID 87 (K): CA 58.507 58.507 59.679 -1.172 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.318 0.699 RESID 88 (T): CA 66.081 66.081 65.538 0.543 RESID 88 (T): H 7.837 7.837 8.141 -0.304 RESID 89 (A): N 123.210 123.210 122.579 0.631 RESID 89 (A): CA 54.197 54.197 54.331 -0.134 RESID 89 (A): H 7.830 7.830 7.719 0.111 RESID 90 (E): N 116.765 116.765 118.766 -2.001 RESID 90 (E): CA 57.866 57.866 58.237 -0.371 RESID 90 (E): H 7.712 7.712 7.455 0.257 RESID 91 (A): N 120.568 120.568 121.052 -0.484 RESID 91 (A): CA 52.512 52.512 53.118 -0.606 RESID 91 (A): H 7.473 7.473 7.765 -0.292 RESID 92 (G): N 106.372 106.372 108.522 -2.150 RESID 92 (G): CA 45.200 45.200 45.171 0.029 RESID 92 (G): H 7.896 7.896 7.860 0.036 RESID 93 (G): N 106.355 106.355 111.168 -4.813 RESID 93 (G): CA 44.404 44.404 44.890 -0.486 RESID 93 (G): H 7.772 7.772 7.844 -0.072 RESID 94 (V): N 118.147 118.147 121.170 -3.023 RESID 94 (V): CA 61.921 61.921 61.809 0.113 RESID 94 (V): H 7.838 7.838 8.016 -0.178 RESID 95 (T): N 116.905 116.905 117.678 -0.773 RESID 95 (T): CA 61.544 61.544 63.476 -1.932 RESID 95 (T): H 8.147 8.147 8.538 -0.391 RESID 96 (G): N 110.815 110.815 110.576 0.239 RESID 96 (G): CA 44.858 44.858 45.930 -1.072 RESID 96 (G): H 8.318 8.318 8.532 -0.214 RESID 97 (K): N 120.781 120.781 126.595 -5.814 RESID 97 (K): CA 55.966 55.966 55.095 0.871 RESID 97 (K): H 8.245 8.245 8.050 0.195 RESID 98 (G): N 109.911 109.911 107.913 1.998 RESID 98 (G): CA 45.016 45.016 45.413 -0.397 RESID 98 (G): H 8.485 8.485 7.590 0.895 RESID 99 (Q): N 119.745 119.745 120.863 -1.118 RESID 99 (Q): CA 55.478 55.478 56.122 -0.644 RESID 99 (Q): H 8.291 8.291 8.420 -0.129 RESID 100 (D): N 120.767 120.767 121.018 -0.251 RESID 100 (D): CA 54.258 54.258 54.258 -0.000 RESID 100 (D): H 8.372 8.372 7.969 0.403 RESID 101 (G): N 108.642 108.642 111.034 -2.392 RESID 101 (G): CA 45.087 45.087 44.754 0.333 RESID 101 (G): H 8.273 8.273 8.337 -0.064 RESID 102 (I): N 119.653 119.653 122.255 -2.602 RESID 102 (I): CA 61.114 61.114 60.525 0.589 RESID 102 (I): H 7.990 7.990 8.133 -0.143 RESID 103 (G): N 112.288 112.288 112.240 0.048 RESID 103 (G): CA 44.990 44.990 45.164 -0.174 RESID 103 (G): H 8.517 8.517 8.445 0.072 RESID 104 (S): N 115.552 115.552 115.480 0.072 RESID 104 (S): CA 58.120 58.120 58.266 -0.145 RESID 104 (S): H 8.163 8.163 8.039 0.124 RESID 105 (K): N 122.601 122.601 123.652 -1.051 RESID 105 (K): CA 56.058 56.058 55.414 0.643 RESID 105 (K): H 8.337 8.337 8.170 0.167 RESID 106 (A): N 124.219 124.219 124.735 -0.516 RESID 106 (A): CA 52.213 52.213 51.602 0.612 RESID 106 (A): H 8.153 8.153 7.940 0.213 RESID 107 (E): N 119.472 119.472 119.725 -0.253 RESID 107 (E): CA 55.794 55.794 57.384 -1.590 RESID 107 (E): H 8.239 8.239 8.679 -0.440 RESID 108 (K): N 123.677 123.677 119.513 4.164 RESID 108 (K): CA 56.383 56.383 55.224 1.159 RESID 108 (K): H 8.605 8.605 8.086 0.519 RESID 109 (T): N 115.958 115.958 116.461 -0.503 RESID 109 (T): CA 62.041 62.041 61.631 0.410 RESID 109 (T): H 8.021 8.021 8.138 -0.117 RESID 110 (L): N 127.056 127.056 127.023 0.033 RESID 110 (L): CA 54.258 54.258 55.071 -0.813 RESID 110 (L): H 8.920 8.920 8.250 0.670 RESID 111 (G): N 106.863 106.863 108.295 -1.432 RESID 111 (G): CA 45.622 45.622 45.224 0.398 RESID 111 (G): H 8.418 8.418 8.545 -0.127 RESID 112 (D): N 115.365 115.365 119.154 -3.789 RESID 112 (D): CA 53.565 53.565 54.203 -0.638 RESID 112 (D): H 8.680 8.680 8.202 0.478 RESID 113 (F): N 115.749 115.749 118.391 -2.642 RESID 113 (F): CA 56.112 56.112 56.138 -0.026 RESID 113 (F): H 7.232 7.232 7.525 -0.293 RESID 114 (A): N 123.603 123.603 124.604 -1.001 RESID 114 (A): CA 50.537 50.537 50.375 0.162 RESID 114 (A): H 8.392 8.392 8.832 -0.440 RESID 115 (A): N 118.473 118.473 122.524 -4.051 RESID 115 (A): CA 50.203 50.203 50.756 -0.553 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.089 -6.242 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.135 -2.836 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.337 -1.751 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.702 0.588 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.471 3.879 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.384 0.148 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.908 -0.297 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.748 3.646 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.898 0.787 RESID 125 (C): N 126.502 126.502 126.574 -0.072 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.613 0.781 RESID 126 (K): CA 55.136 55.136 56.492 -1.356 RESID 126 (K): H 8.638 8.638 8.014 0.624 RESID 127 (G): N 111.594 111.594 107.459 4.135 RESID 127 (G): CA 45.534 45.534 46.022 -0.487 RESID 127 (G): H 9.154 9.154 7.667 1.487 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.446 -0.150 RESID 129 (M): CA 56.505 56.505 56.610 -0.105 RESID 129 (M): H 8.163 8.163 8.242 -0.079 RESID 130 (E): N 119.063 119.063 119.975 -0.912 RESID 130 (E): CA 54.534 54.534 55.694 -1.160 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.726 -3.254 RESID 131 (K): CA 56.014 56.014 56.885 -0.871 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.637 -2.396 RESID 132 (I): CA 60.376 60.376 60.905 -0.529 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.171 1.759 RESID 133 (E): CA 56.198 56.198 55.114 1.083 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.444 -1.233 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.879 -2.680 RESID 136 (Q): CA 54.504 54.504 56.214 -1.710 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.050 -0.414 RESID 137 (V): CA 64.089 64.089 63.612 0.477 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.554 -3.084 RESID 138 (R): CA 53.214 53.214 54.198 -0.984 RESID 138 (R): H 8.923 8.923 8.551 0.372 RESID 139 (L): N 121.615 121.615 121.765 -0.150 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.649 3.117 RESID 140 (S): CA 54.504 54.504 57.242 -2.737 RESID 140 (S): H 9.278 9.278 8.750 0.528 RESID 141 (K): N 118.714 118.714 124.414 -5.700 RESID 141 (K): CA 54.680 54.680 54.280 0.400 RESID 141 (K): H 7.840 7.840 8.159 -0.319 RESID 142 (K): N 126.494 126.494 126.068 0.426 RESID 142 (K): CA 54.522 54.522 57.959 -3.437 RESID 142 (K): H 8.063 8.063 8.275 -0.212 RESID 143 (M): N 119.894 119.894 122.350 -2.456 RESID 143 (M): CA 54.675 54.675 54.522 0.153 RESID 143 (M): H 8.804 8.804 8.601 0.203 RESID 144 (V): N 122.028 122.028 122.039 -0.011 RESID 144 (V): CA 61.645 61.645 60.059 1.586 RESID 144 (V): H 8.193 8.193 8.538 -0.345 RESID 145 (D): N 131.694 131.694 129.103 2.591 RESID 145 (D): CA 50.326 50.326 51.139 -0.812 RESID 145 (D): H 9.811 9.811 8.602 1.209 RESID 146 (P): HA 4.108 4.108 4.265 -0.157 RESID 146 (P): CA 64.107 64.107 63.968 0.139 RESID 147 (E): N 115.294 115.294 116.373 -1.079 RESID 147 (E): CA 56.541 56.541 57.333 -0.792 RESID 147 (E): H 8.320 8.320 8.708 -0.388 RESID 148 (K): N 117.929 117.929 118.882 -0.953 RESID 148 (K): CA 53.097 53.097 54.021 -0.924 RESID 148 (K): H 7.660 7.660 7.262 0.398 RESID 149 (P): HA 4.233 4.233 4.395 -0.162 RESID 149 (P): CA 64.886 64.886 64.651 0.235 RESID 150 (Q): N 119.531 119.531 115.758 3.773 RESID 150 (Q): CA 56.883 56.883 57.578 -0.695 RESID 150 (Q): H 9.378 9.378 8.422 0.956 RESID 151 (L): N 117.441 117.441 118.030 -0.589 RESID 151 (L): CA 54.333 54.333 55.536 -1.203 RESID 151 (L): H 7.142 7.142 7.411 -0.269 RESID 152 (G): N 103.991 103.991 105.544 -1.553 RESID 152 (G): CA 44.272 44.272 44.762 -0.490 RESID 152 (G): H 7.441 7.441 7.460 -0.019 RESID 153 (M): N 120.094 120.094 120.384 -0.290 RESID 153 (M): CA 55.456 55.456 56.134 -0.678 RESID 153 (M): H 8.224 8.224 8.280 -0.056 RESID 154 (I): N 121.419 121.419 125.526 -4.107 RESID 154 (I): CA 58.867 58.867 59.207 -0.340 RESID 154 (I): H 8.168 8.168 8.925 -0.757 RESID 155 (D): N 118.739 118.739 128.293 -9.554 RESID 155 (D): CA 55.803 55.803 54.574 1.229 RESID 155 (D): H 7.966 7.966 8.603 -0.637 RESID 156 (R): N 123.603 123.603 124.293 -0.690 RESID 156 (R): CA 54.689 54.689 55.040 -0.351 RESID 156 (R): H 7.803 7.803 8.165 -0.362 RESID 157 (W): N 122.394 122.394 125.924 -3.530 RESID 157 (W): CA 56.769 56.769 56.445 0.324 RESID 157 (W): H 8.527 8.527 8.253 0.274 RESID 158 (Y): N 114.400 114.400 114.352 0.048 RESID 158 (Y): CA 56.389 56.389 57.866 -1.477 RESID 158 (Y): H 9.752 9.752 9.101 0.651 RESID 159 (H): N 120.603 120.603 121.411 -0.808 RESID 159 (H): CA 57.330 57.330 55.461 1.869 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.193 -0.097 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.722 -5.447 RESID 161 (G): CA 46.543 46.543 47.166 -0.623 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.623 0.584 RESID 162 (C): CA 62.166 62.166 62.307 -0.141 RESID 162 (C): H 7.172 7.172 8.201 -1.029 RESID 163 (F): N 123.835 123.835 121.013 2.822 RESID 163 (F): CA 60.820 60.820 61.744 -0.924 RESID 163 (F): H 8.659 8.659 8.636 0.023 RESID 164 (V): N 115.858 115.858 119.581 -3.723 RESID 164 (V): CA 66.673 66.673 66.588 0.085 RESID 164 (V): H 8.235 8.235 8.355 -0.120 RESID 165 (K): N 118.473 118.473 119.715 -1.242 RESID 165 (K): CA 58.727 58.727 59.307 -0.580 RESID 165 (K): H 7.511 7.511 7.957 -0.446 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.412 -0.241 RESID 167 (R): N 119.145 119.145 120.075 -0.930 RESID 167 (R): CA 60.481 60.481 60.106 0.375 RESID 167 (R): H 7.119 7.119 7.500 -0.381 RESID 168 (E): N 118.509 118.509 119.511 -1.002 RESID 168 (E): CA 59.103 59.103 59.496 -0.393 RESID 168 (E): H 8.424 8.424 8.549 -0.125 RESID 169 (E): N 122.739 122.739 120.236 2.503 RESID 169 (E): CA 58.892 58.892 58.423 0.468 RESID 169 (E): H 8.395 8.395 8.494 -0.099 RESID 170 (L): N 115.955 115.955 116.747 -0.792 RESID 170 (L): CA 54.925 54.925 54.840 0.085 RESID 170 (L): H 7.761 7.761 7.774 -0.013 RESID 171 (G): N 106.618 106.618 107.266 -0.648 RESID 171 (G): CA 45.188 45.188 45.709 -0.521 RESID 171 (G): H 7.734 7.734 7.855 -0.121 RESID 172 (F): N 123.738 123.738 121.287 2.451 RESID 172 (F): CA 57.734 57.734 56.038 1.696 RESID 172 (F): H 8.125 8.125 8.154 -0.029 RESID 173 (R): N 126.794 126.794 125.250 1.544 RESID 173 (R): CA 55.154 55.154 56.009 -0.855 RESID 173 (R): H 5.925 5.925 7.602 -1.677 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.244 -0.081 RESID 175 (E): N 112.619 112.619 117.026 -4.407 RESID 175 (E): CA 56.944 56.944 56.990 -0.046 RESID 175 (E): H 8.966 8.966 8.479 0.487 RESID 176 (Y): N 122.386 122.386 119.519 2.867 RESID 176 (Y): CA 52.993 52.993 58.778 -5.785 RESID 176 (Y): H 7.514 7.514 7.082 0.432 RESID 177 (S): N 112.252 112.252 116.536 -4.284 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.628 -1.502 RESID 178 (A): N 121.897 121.897 124.334 -2.437 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.537 -0.087 RESID 179 (S): N 106.363 106.363 111.511 -5.148 RESID 179 (S): CA 58.892 58.892 60.122 -1.230 RESID 179 (S): H 7.450 7.450 8.170 -0.720 RESID 180 (Q): N 118.340 118.340 119.994 -1.654 RESID 180 (Q): CA 55.953 55.953 55.472 0.480 RESID 180 (Q): H 7.598 7.598 7.343 0.255 RESID 181 (L): N 119.508 119.508 121.453 -1.945 RESID 181 (L): CA 55.136 55.136 55.274 -0.138 RESID 181 (L): H 7.652 7.652 7.487 0.165 RESID 182 (K): N 128.519 128.519 125.108 3.411 RESID 182 (K): CA 58.640 58.640 58.047 0.592 RESID 182 (K): H 9.088 9.088 8.731 0.357 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.396 -0.494 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.299 -0.472 RESID 184 (F): CA 61.614 61.614 61.995 -0.382 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.547 -6.894 RESID 185 (S): CA 60.578 60.578 61.417 -0.840 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.980 -1.142 RESID 186 (L): CA 54.698 54.698 54.444 0.254 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.055 -1.803 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.397 0.356 RESID 189 (T): N 118.939 118.939 117.782 1.157 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.283 -0.702 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.867 0.346 RESID 193 (E): N 115.800 115.800 119.685 -3.885 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.129 -0.318 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.839 -0.830 RESID 195 (L): CA 57.254 57.254 57.848 -0.594 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.250 -0.331 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.156 0.265 RESID 197 (K): N 115.298 115.298 117.719 -2.421 RESID 197 (K): CA 58.085 58.085 59.137 -1.052 RESID 197 (K): H 7.322 7.322 7.856 -0.534 RESID 198 (Q): N 115.826 115.826 115.748 0.078 RESID 198 (Q): CA 57.281 57.281 57.145 0.136 RESID 198 (Q): H 7.315 7.315 7.556 -0.241 RESID 199 (L): N 117.828 117.828 122.428 -4.600 RESID 199 (L): CA 51.380 51.380 52.071 -0.691 RESID 199 (L): H 8.025 8.025 8.280 -0.255 RESID 200 (P): CA 63.527 63.527 64.586 -1.059 RESID 201 (G): N 108.409 108.409 106.708 1.701 RESID 201 (G): CA 44.297 44.297 45.687 -1.390 RESID 201 (G): H 8.370 8.370 8.363 0.007 RESID 202 (V): N 120.044 120.044 120.090 -0.046 RESID 202 (V): CA 61.298 61.298 61.392 -0.094 RESID 202 (V): H 8.050 8.050 7.791 0.259 RESID 203 (K): N 124.891 124.891 121.455 3.436 RESID 203 (K): CA 55.636 55.636 56.583 -0.947 RESID 203 (K): H 8.350 8.350 8.354 -0.004 RESID 204 (S): N 117.895 117.895 119.476 -1.581 RESID 204 (S): CA 57.849 57.849 57.533 0.316 RESID 204 (S): H 8.375 8.375 8.564 -0.189 RESID 205 (E): N 123.136 123.136 121.652 1.484 RESID 205 (E): CA 56.237 56.237 56.546 -0.309 RESID 205 (E): H 8.516 8.516 8.517 -0.001 RESID 206 (G): N 109.546 109.546 108.509 1.037 RESID 206 (G): CA 44.867 44.867 44.656 0.211 RESID 206 (G): H 8.378 8.378 8.243 0.135 RESID 207 (K): N 120.795 120.795 119.601 1.194 RESID 207 (K): CA 55.675 55.675 55.293 0.382 RESID 207 (K): H 8.120 8.120 8.027 0.093 RESID 208 (R): N 122.719 122.719 122.153 0.566 RESID 208 (R): CA 55.610 55.610 55.792 -0.182 RESID 208 (R): H 8.403 8.403 8.624 -0.221 RESID 209 (K): N 122.771 122.771 119.687 3.084 RESID 209 (K): CA 56.294 56.294 56.341 -0.047 RESID 209 (K): H 8.344 8.344 8.638 -0.294 RESID 210 (G): N 110.488 110.488 110.626 -0.138 RESID 210 (G): CA 45.060 45.060 44.933 0.127 RESID 210 (G): H 8.587 8.587 8.387 0.200 RESID 211 (D): N 120.011 120.011 123.186 -3.175 RESID 211 (D): CA 53.933 53.933 53.557 0.376 RESID 211 (D): H 8.192 8.192 8.046 0.146 RESID 212 (E): N 120.328 120.328 122.020 -1.692 RESID 212 (E): CA 56.435 56.435 55.538 0.898 RESID 212 (E): H 8.386 8.386 8.527 -0.141 RESID 213 (V): N 119.504 119.504 126.623 -7.119 RESID 213 (V): CA 61.539 61.539 62.132 -0.593 RESID 213 (V): H 8.070 8.070 8.681 -0.611 N HA C CA CB H RESID 4 (S): -1.786 ----- ----- -0.541 ----- -0.247 RESID 5 (S): 0.423 ----- ----- -0.327 ----- 0.264 RESID 6 (D): -1.151 ----- ----- 0.433 ----- -0.377 RESID 7 (K): 0.611 ----- ----- -0.454 ----- 0.204 RESID 8 (L): 1.073 ----- ----- 0.523 ----- 0.058 RESID 9 (Y): -6.152 ----- ----- -2.496 ----- -0.728 RESID 10 (R): 0.278 ----- ----- -0.680 ----- -0.532 RESID 11 (V): -1.858 ----- ----- -1.549 ----- 0.103 RESID 12 (E): -4.941 ----- ----- -0.524 ----- 0.022 RESID 13 (Y): -1.894 ----- ----- -0.631 ----- -0.560 RESID 14 (A): -1.771 ----- ----- 0.871 ----- 0.643 RESID 15 (K): -1.795 ----- ----- -0.483 ----- -1.951 RESID 16 (S): 3.792 ----- ----- 0.040 ----- 0.312 RESID 17 (G): 2.297 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -5.189 ----- ----- -0.107 ----- 0.884 RESID 19 (A): -0.063 ----- ----- -0.562 ----- 0.672 RESID 20 (S): -0.956 ----- ----- 0.524 ----- 0.288 RESID 21 (C): 0.136 ----- ----- -1.753 ----- -0.608 RESID 22 (K): -0.937 ----- ----- -1.942 ----- 0.388 RESID 23 (K): 2.202 ----- ----- -0.955 ----- 1.084 RESID 24 (C): 0.037 ----- ----- 0.912 ----- 0.029 RESID 25 (S): 2.154 ----- ----- 0.836 ----- -0.179 RESID 26 (E): -1.879 ----- ----- -1.649 ----- 0.700 RESID 27 (S): 0.555 ----- ----- 0.059 ----- 0.074 RESID 28 (I): 3.047 ----- ----- -0.493 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.188 ----- 0.424 RESID 31 (D): 0.009 ----- ----- 1.101 ----- 0.215 RESID 32 (S): 1.074 ----- ----- 0.077 ----- 0.136 RESID 33 (L): -2.446 ----- ----- 0.372 ----- 0.095 RESID 34 (R): 0.120 ----- ----- -0.588 ----- 0.483 RESID 35 (M): -0.744 ----- ----- -1.386 ----- -0.134 RESID 36 (A): 1.445 ----- ----- -0.781 ----- 0.611 RESID 37 (I): -6.397 ----- ----- 0.190 ----- -0.242 RESID 38 (M): -4.374 ----- ----- -4.182 ----- -0.183 RESID 39 (V): 0.387 ----- ----- 0.109 ----- 0.338 RESID 40 (Q): -0.952 ----- ----- 0.262 ----- -0.021 RESID 42 (P): ----- ----- ----- -1.917 ----- ----- RESID 43 (M): -0.170 ----- ----- -0.588 ----- -0.020 RESID 44 (F): 1.415 ----- ----- -1.004 ----- -0.236 RESID 45 (D): -3.511 ----- ----- -1.145 ----- -0.222 RESID 46 (G): 0.544 ----- ----- -0.832 ----- -0.349 RESID 47 (K): -4.045 ----- ----- -1.557 ----- -0.224 RESID 48 (V): -7.862 ----- ----- -1.453 ----- 0.213 RESID 49 (P): ----- ----- ----- 0.126 ----- ----- RESID 50 (H): 1.242 ----- ----- -1.210 ----- 1.062 RESID 51 (W): -2.943 ----- ----- 0.319 ----- 0.584 RESID 52 (Y): -1.467 ----- ----- -1.333 ----- 0.110 RESID 53 (H): -1.949 ----- ----- 1.444 ----- 0.425 RESID 54 (F): -1.287 ----- ----- 0.975 ----- 0.207 RESID 55 (S): -5.980 ----- ----- -0.462 ----- 0.518 RESID 56 (C): -1.833 ----- ----- 0.524 ----- -1.291 RESID 57 (F): -3.879 ----- ----- -0.694 ----- -0.122 RESID 58 (W): 0.318 ----- ----- -1.436 ----- -1.083 RESID 59 (K): -2.235 ----- ----- -1.621 ----- -0.151 RESID 60 (V): -2.660 ----- ----- -0.166 ----- -0.262 RESID 61 (G): -1.276 ----- ----- 0.800 ----- 0.154 RESID 62 (H): -0.443 ----- ----- -0.090 ----- 0.371 RESID 63 (S): -0.112 ----- ----- -0.218 ----- -0.045 RESID 64 (I): 1.333 ----- ----- -0.824 ----- 0.009 RESID 65 (R): -1.052 ----- ----- 0.050 ----- 0.219 RESID 66 (H): -3.960 ----- ----- -0.699 ----- 0.993 RESID 67 (P): ----- ----- ----- -0.086 ----- ----- RESID 68 (D): -5.608 ----- ----- -1.407 ----- 0.178 RESID 69 (V): 1.211 ----- ----- -1.020 ----- -0.044 RESID 70 (E): -2.645 ----- ----- -0.057 ----- 0.020 RESID 71 (V): -1.890 ----- ----- -0.804 ----- -0.095 RESID 72 (D): 2.780 ----- ----- 0.513 ----- 0.070 RESID 73 (G): -0.548 ----- ----- -1.220 ----- -0.083 RESID 74 (F): -0.607 ----- ----- 0.492 ----- -0.052 RESID 75 (S): -3.545 ----- ----- -0.486 ----- -0.155 RESID 76 (E): -1.131 ----- ----- -0.308 ----- -0.127 RESID 77 (L): -1.689 ----- ----- -0.929 ----- -0.227 RESID 78 (R): -0.737 ----- ----- 0.357 ----- 0.196 RESID 79 (W): -0.153 ----- ----- 0.768 ----- 0.049 RESID 80 (D): -0.336 ----- ----- -0.701 ----- 0.294 RESID 81 (D): -0.965 ----- ----- -0.318 ----- -0.486 RESID 82 (Q): 2.144 ----- ----- 0.445 ----- 0.368 RESID 83 (Q): -3.900 ----- ----- -0.550 ----- -0.088 RESID 84 (K): -1.374 ----- ----- -0.716 ----- -0.545 RESID 85 (V): 2.054 ----- ----- -0.602 ----- 0.286 RESID 86 (K): -2.245 ----- ----- 0.076 ----- 0.252 RESID 87 (K): -1.456 ----- ----- -1.172 ----- 0.345 RESID 88 (T): 0.699 ----- ----- 0.543 ----- -0.304 RESID 89 (A): 0.631 ----- ----- -0.134 ----- 0.111 RESID 90 (E): -2.001 ----- ----- -0.371 ----- 0.257 RESID 91 (A): -0.484 ----- ----- -0.606 ----- -0.292 RESID 92 (G): -2.150 ----- ----- 0.029 ----- 0.036 RESID 93 (G): -4.813 ----- ----- -0.486 ----- -0.072 RESID 94 (V): -3.023 ----- ----- 0.113 ----- -0.178 RESID 95 (T): -0.773 ----- ----- -1.932 ----- -0.391 RESID 96 (G): 0.239 ----- ----- -1.072 ----- -0.214 RESID 97 (K): -5.814 ----- ----- 0.871 ----- 0.195 RESID 98 (G): 1.998 ----- ----- -0.397 ----- 0.895 RESID 99 (Q): -1.118 ----- ----- -0.644 ----- -0.129 RESID 100 (D): -0.251 ----- ----- -0.000 ----- 0.403 RESID 101 (G): -2.392 ----- ----- 0.333 ----- -0.064 RESID 102 (I): -2.602 ----- ----- 0.589 ----- -0.143 RESID 103 (G): 0.048 ----- ----- -0.174 ----- 0.072 RESID 104 (S): 0.072 ----- ----- -0.145 ----- 0.124 RESID 105 (K): -1.051 ----- ----- 0.643 ----- 0.167 RESID 106 (A): -0.516 ----- ----- 0.612 ----- 0.213 RESID 107 (E): -0.253 ----- ----- -1.590 ----- -0.440 RESID 108 (K): 4.164 ----- ----- 1.159 ----- 0.519 RESID 109 (T): -0.503 ----- ----- 0.410 ----- -0.117 RESID 110 (L): 0.033 ----- ----- -0.813 ----- 0.670 RESID 111 (G): -1.432 ----- ----- 0.398 ----- -0.127 RESID 112 (D): -3.789 ----- ----- -0.638 ----- 0.478 RESID 113 (F): -2.642 ----- ----- -0.026 ----- -0.293 RESID 114 (A): -1.001 ----- ----- 0.162 ----- -0.440 RESID 115 (A): -4.051 ----- ----- -0.553 ----- 0.078 RESID 116 (E): -6.242 ----- ----- -0.595 ----- 0.347 RESID 117 (Y): -2.836 ----- ----- -0.351 ----- -0.507 RESID 118 (A): -1.751 ----- ----- 0.583 ----- 0.588 RESID 119 (K): -2.285 ----- ----- -0.503 ----- -1.992 RESID 120 (S): 3.879 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.601 ----- ----- 0.148 ----- 1.112 RESID 123 (S): 3.775 ----- ----- -0.297 ----- 1.756 RESID 124 (T): 3.646 ----- ----- -0.154 ----- 0.787 RESID 125 (C): -0.072 ----- ----- -1.394 ----- -0.229 RESID 126 (K): 0.781 ----- ----- -1.356 ----- 0.624 RESID 127 (G): 4.135 ----- ----- -0.487 ----- 1.487 RESID 128 (C): 2.059 ----- ----- 0.770 ----- 0.409 RESID 129 (M): -0.150 ----- ----- -0.105 ----- -0.079 RESID 130 (E): -0.912 ----- ----- -1.160 ----- 0.826 RESID 131 (K): -3.254 ----- ----- -0.871 ----- 0.010 RESID 132 (I): -2.396 ----- ----- -0.529 ----- 0.151 RESID 133 (E): 1.759 ----- ----- 1.083 ----- 0.159 RESID 134 (K): -1.233 ----- ----- -0.134 ----- -0.326 RESID 135 (G): -1.336 ----- ----- -0.017 ----- 0.010 RESID 136 (Q): -2.680 ----- ----- -1.710 ----- -0.192 RESID 137 (V): -0.414 ----- ----- 0.477 ----- 0.125 RESID 138 (R): -3.084 ----- ----- -0.984 ----- 0.372 RESID 139 (L): -0.150 ----- ----- -0.721 ----- 0.176 RESID 140 (S): 3.117 ----- ----- -2.737 ----- 0.528 RESID 141 (K): -5.700 ----- ----- 0.400 ----- -0.319 RESID 142 (K): 0.426 ----- ----- -3.437 ----- -0.212 RESID 143 (M): -2.456 ----- ----- 0.153 ----- 0.203 RESID 144 (V): -0.011 ----- ----- 1.586 ----- -0.345 RESID 145 (D): 2.591 ----- ----- -0.812 ----- 1.209 RESID 146 (P): ----- -0.157 ----- 0.139 ----- ----- RESID 147 (E): -1.079 ----- ----- -0.792 ----- -0.388 RESID 148 (K): -0.953 ----- ----- -0.924 ----- 0.398 RESID 149 (P): ----- -0.162 ----- 0.235 ----- ----- RESID 150 (Q): 3.773 ----- ----- -0.695 ----- 0.956 RESID 151 (L): -0.589 ----- ----- -1.203 ----- -0.269 RESID 152 (G): -1.553 ----- ----- -0.490 ----- -0.019 RESID 153 (M): -0.290 ----- ----- -0.678 ----- -0.056 RESID 154 (I): -4.107 ----- ----- -0.340 ----- -0.757 RESID 155 (D): -9.554 ----- ----- 1.229 ----- -0.637 RESID 156 (R): -0.690 ----- ----- -0.351 ----- -0.362 RESID 157 (W): -3.530 ----- ----- 0.324 ----- 0.274 RESID 158 (Y): 0.048 ----- ----- -1.477 ----- 0.651 RESID 159 (H): -0.808 ----- ----- 1.869 ----- 1.262 RESID 160 (P): ----- -0.097 ----- 1.408 ----- ----- RESID 161 (G): -5.447 ----- ----- -0.623 ----- 0.595 RESID 162 (C): 0.584 ----- ----- -0.141 ----- -1.029 RESID 163 (F): 2.822 ----- ----- -0.924 ----- 0.023 RESID 164 (V): -3.723 ----- ----- 0.085 ----- -0.120 RESID 165 (K): -1.242 ----- ----- -0.580 ----- -0.446 RESID 166 (N): -0.067 ----- ----- -0.042 ----- -0.241 RESID 167 (R): -0.930 ----- ----- 0.375 ----- -0.381 RESID 168 (E): -1.002 ----- ----- -0.393 ----- -0.125 RESID 169 (E): 2.503 ----- ----- 0.468 ----- -0.099 RESID 170 (L): -0.792 ----- ----- 0.085 ----- -0.013 RESID 171 (G): -0.648 ----- ----- -0.521 ----- -0.121 RESID 172 (F): 2.451 ----- ----- 1.696 ----- -0.029 RESID 173 (R): 1.544 ----- ----- -0.855 ----- -1.677 RESID 174 (P): ----- -0.330 ----- -0.081 ----- ----- RESID 175 (E): -4.407 ----- ----- -0.046 ----- 0.487 RESID 176 (Y): 2.867 ----- ----- -5.785 ----- 0.432 RESID 177 (S): -4.284 ----- ----- -0.638 ----- -1.502 RESID 178 (A): -2.437 ----- ----- -1.399 ----- -0.087 RESID 179 (S): -5.148 ----- ----- -1.230 ----- -0.720 RESID 180 (Q): -1.654 ----- ----- 0.480 ----- 0.255 RESID 181 (L): -1.945 ----- ----- -0.138 ----- 0.165 RESID 182 (K): 3.411 ----- ----- 0.592 ----- 0.357 RESID 183 (G): -0.996 ----- ----- -0.494 ----- 0.222 RESID 184 (F): -0.472 ----- ----- -0.382 ----- -0.022 RESID 185 (S): -6.894 ----- ----- -0.840 ----- -0.446 RESID 186 (L): -1.142 ----- ----- 0.254 ----- 0.014 RESID 187 (L): -1.278 ----- ----- 0.372 ----- -0.149 RESID 188 (A): -1.803 ----- ----- -0.396 ----- 0.356 RESID 189 (T): 1.157 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.770 ----- ----- -0.348 ----- 0.853 RESID 191 (D): -0.702 ----- ----- -0.294 ----- -0.635 RESID 192 (K): 0.824 ----- ----- 0.377 ----- 0.346 RESID 193 (E): -3.885 ----- ----- -0.860 ----- 0.076 RESID 194 (A): -0.705 ----- ----- -0.318 ----- -0.072 RESID 195 (L): -0.830 ----- ----- -0.594 ----- 0.361 RESID 196 (K): -0.331 ----- ----- -0.151 ----- 0.265 RESID 197 (K): -2.421 ----- ----- -1.052 ----- -0.534 RESID 198 (Q): 0.078 ----- ----- 0.136 ----- -0.241 RESID 199 (L): -4.600 ----- ----- -0.691 ----- -0.255 RESID 200 (P): ----- ----- ----- -1.059 ----- ----- RESID 201 (G): 1.701 ----- ----- -1.390 ----- 0.007 RESID 202 (V): -0.046 ----- ----- -0.094 ----- 0.259 RESID 203 (K): 3.436 ----- ----- -0.947 ----- -0.004 RESID 204 (S): -1.581 ----- ----- 0.316 ----- -0.189 RESID 205 (E): 1.484 ----- ----- -0.309 ----- -0.001 RESID 206 (G): 1.037 ----- ----- 0.211 ----- 0.135 RESID 207 (K): 1.194 ----- ----- 0.382 ----- 0.093 RESID 208 (R): 0.566 ----- ----- -0.182 ----- -0.221 RESID 209 (K): 3.084 ----- ----- -0.047 ----- -0.294 RESID 210 (G): -0.138 ----- ----- 0.127 ----- 0.200 RESID 211 (D): -3.175 ----- ----- 0.376 ----- 0.146 RESID 212 (E): -1.692 ----- ----- 0.898 ----- -0.141 RESID 213 (V): -7.119 ----- ----- -0.593 ----- -0.611 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 199 Average Difference: 0.997 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 4 Average Difference: 0.186 +/- 0.100 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 209 Average Difference: 0.352 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 199 Average Difference: -0.038 +/- 0.516 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.845 0.204 RESID 4 (S): N 117.200 117.200 115.203 1.997 RESID 4 (S): CA 58.033 58.033 57.395 0.638 RESID 4 (S): H 8.517 8.517 8.414 0.103 RESID 5 (S): N 117.200 117.200 115.626 1.574 RESID 5 (S): CA 57.862 57.862 57.275 0.587 RESID 5 (S): H 8.360 8.360 8.831 -0.471 RESID 6 (D): N 122.367 122.367 121.923 0.444 RESID 6 (D): CA 53.834 53.834 55.079 -1.245 RESID 6 (D): H 8.319 8.319 8.531 -0.212 RESID 7 (K): N 120.499 120.499 119.566 0.933 RESID 7 (K): CA 55.812 55.812 56.292 -0.480 RESID 7 (K): H 8.147 8.147 7.623 0.524 RESID 8 (L): N 123.053 123.053 121.968 1.085 RESID 8 (L): CA 55.461 55.461 54.921 0.540 RESID 8 (L): H 8.763 8.763 8.591 0.172 RESID 9 (Y): N 110.539 110.539 116.200 -5.661 RESID 9 (Y): CA 53.925 53.925 56.068 -2.143 RESID 9 (Y): H 6.704 6.704 7.453 -0.749 RESID 10 (R): N 120.781 120.781 120.498 0.283 RESID 10 (R): CA 54.084 54.084 54.759 -0.675 RESID 10 (R): H 8.290 8.290 8.819 -0.529 RESID 11 (V): N 122.794 122.794 124.658 -1.864 RESID 11 (V): CA 58.094 58.094 59.644 -1.550 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.218 -4.951 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.370 0.025 RESID 13 (Y): N 118.383 118.383 120.273 -1.890 RESID 13 (Y): CA 56.812 56.812 57.452 -0.640 RESID 13 (Y): H 7.798 7.798 8.358 -0.560 RESID 14 (A): N 125.582 125.582 127.350 -1.768 RESID 14 (A): CA 53.921 53.921 53.050 0.872 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.667 -0.481 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.677 2.301 RESID 17 (G): CA 45.130 45.130 45.019 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.568 0.905 RESID 19 (A): N 123.894 123.894 122.937 0.957 RESID 19 (A): CA 51.704 51.704 52.216 -0.512 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.975 -1.283 RESID 20 (S): CA 56.681 56.681 56.602 0.079 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.217 0.056 RESID 21 (C): CA 57.694 57.694 59.470 -1.776 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.219 -1.032 RESID 22 (K): CA 55.880 55.880 57.591 -1.711 RESID 22 (K): H 8.556 8.556 8.152 0.404 RESID 23 (K): N 121.212 121.212 119.142 2.070 RESID 23 (K): CA 57.076 57.076 58.064 -0.988 RESID 23 (K): H 8.954 8.954 7.881 1.073 RESID 24 (C): N 116.990 116.990 116.893 0.097 RESID 24 (C): CA 58.788 58.788 57.857 0.931 RESID 24 (C): H 8.159 8.159 8.145 0.014 RESID 25 (S): N 116.069 116.069 113.938 2.131 RESID 25 (S): CA 61.034 61.034 60.216 0.818 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.485 -1.885 RESID 26 (E): CA 55.136 55.136 56.774 -1.638 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.788 0.532 RESID 27 (S): CA 58.834 58.834 58.781 0.053 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.529 3.066 RESID 28 (I): CA 58.173 58.173 58.663 -0.490 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.409 1.654 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.027 -0.007 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.676 1.070 RESID 32 (S): CA 58.427 58.427 58.349 0.078 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.541 -2.444 RESID 33 (L): CA 55.794 55.794 55.425 0.369 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.082 -0.587 RESID 34 (R): H 9.076 9.076 8.592 0.484 RESID 35 (M): N 118.607 118.607 119.340 -0.733 RESID 35 (M): CA 53.003 53.003 54.383 -1.380 RESID 35 (M): H 8.521 8.521 8.648 -0.127 RESID 36 (A): N 123.494 123.494 122.025 1.469 RESID 36 (A): CA 49.299 49.299 50.050 -0.751 RESID 36 (A): H 9.440 9.440 8.814 0.626 RESID 37 (I): N 116.136 116.136 122.025 -5.889 RESID 37 (I): CA 59.805 59.805 59.508 0.297 RESID 37 (I): H 7.849 7.849 8.033 -0.184 RESID 38 (M): N 125.094 125.094 128.874 -3.780 RESID 38 (M): CA 52.292 52.292 56.488 -4.196 RESID 38 (M): H 8.242 8.242 8.498 -0.256 RESID 39 (V): N 121.400 121.400 115.691 5.709 RESID 39 (V): CA 59.383 59.383 59.387 -0.004 RESID 39 (V): H 8.523 8.523 8.031 0.492 RESID 40 (Q): N 123.935 123.935 124.555 -0.620 RESID 40 (Q): CA 55.578 55.578 56.064 -0.486 RESID 40 (Q): H 8.402 8.402 8.680 -0.278 RESID 42 (P): CA 62.881 62.881 64.600 -1.719 RESID 43 (M): N 116.094 116.094 116.308 -0.214 RESID 43 (M): CA 55.596 55.596 55.841 -0.245 RESID 43 (M): H 8.014 8.014 7.652 0.362 RESID 44 (F): N 115.285 115.285 114.428 0.857 RESID 44 (F): CA 54.826 54.826 55.926 -1.100 RESID 44 (F): H 7.038 7.038 7.077 -0.039 RESID 45 (D): N 118.794 118.794 122.962 -4.168 RESID 45 (D): CA 53.162 53.162 55.360 -2.198 RESID 45 (D): H 8.373 8.373 8.611 -0.238 RESID 46 (G): N 110.990 110.990 110.293 0.697 RESID 46 (G): CA 44.234 44.234 44.796 -0.562 RESID 46 (G): H 7.382 7.382 8.156 -0.774 RESID 47 (K): N 116.894 116.894 121.009 -4.115 RESID 47 (K): CA 54.030 54.030 55.276 -1.246 RESID 47 (K): H 8.049 8.049 8.392 -0.343 RESID 48 (V): N 116.436 116.436 124.358 -7.922 RESID 48 (V): CA 56.703 56.703 58.181 -1.478 RESID 48 (V): H 8.920 8.920 8.678 0.242 RESID 49 (P): CA 61.596 61.596 61.336 0.260 RESID 50 (H): N 124.294 124.294 123.091 1.203 RESID 50 (H): CA 53.907 53.907 55.077 -1.170 RESID 50 (H): H 8.678 8.678 7.607 1.071 RESID 51 (W): N 121.479 121.479 124.415 -2.936 RESID 51 (W): CA 57.129 57.129 56.809 0.320 RESID 51 (W): H 8.756 8.756 8.168 0.588 RESID 52 (Y): N 114.163 114.163 115.640 -1.477 RESID 52 (Y): CA 56.066 56.066 57.397 -1.331 RESID 52 (Y): H 9.313 9.313 9.195 0.118 RESID 53 (H): N 118.763 118.763 120.696 -1.933 RESID 53 (H): CA 59.604 59.604 58.169 1.435 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.309 -1.271 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.293 0.208 RESID 55 (S): N 108.978 108.978 114.953 -5.975 RESID 55 (S): CA 61.219 61.219 61.679 -0.460 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.591 -1.852 RESID 56 (C): CA 62.790 62.790 62.281 0.509 RESID 56 (C): H 7.016 7.016 8.312 -1.296 RESID 57 (F): N 117.761 117.761 121.719 -3.958 RESID 57 (F): CA 60.929 60.929 61.711 -0.782 RESID 57 (F): H 8.017 8.017 8.197 -0.180 RESID 58 (W): N 114.702 114.702 115.023 -0.321 RESID 58 (W): CA 56.453 56.453 58.158 -1.705 RESID 58 (W): H 6.496 6.496 7.626 -1.130 RESID 59 (K): N 117.393 117.393 119.800 -2.407 RESID 59 (K): CA 56.514 56.514 58.129 -1.615 RESID 59 (K): H 7.539 7.539 7.623 -0.084 RESID 60 (V): N 114.682 114.682 117.926 -3.244 RESID 60 (V): CA 62.105 62.105 61.762 0.343 RESID 60 (V): H 7.072 7.072 7.352 -0.280 RESID 61 (G): N 105.827 105.827 107.068 -1.241 RESID 61 (G): CA 45.394 45.394 44.701 0.693 RESID 61 (G): H 7.428 7.428 7.239 0.189 RESID 62 (H): N 119.294 119.294 120.846 -1.552 RESID 62 (H): CA 55.540 55.540 56.391 -0.851 RESID 62 (H): H 7.560 7.560 7.252 0.308 RESID 63 (S): N 116.800 116.800 118.382 -1.582 RESID 63 (S): CA 57.052 57.052 57.805 -0.753 RESID 63 (S): H 8.374 8.374 8.558 -0.184 RESID 64 (I): N 125.724 125.724 121.929 3.795 RESID 64 (I): CA 60.192 60.192 61.402 -1.210 RESID 64 (I): H 8.765 8.765 8.718 0.047 RESID 65 (R): N 126.352 126.352 126.926 -0.574 RESID 65 (R): CA 56.787 56.787 56.496 0.291 RESID 65 (R): H 8.989 8.989 8.783 0.206 RESID 66 (H): N 115.852 115.852 117.440 -1.588 RESID 66 (H): CA 51.801 51.801 52.627 -0.826 RESID 66 (H): H 8.828 8.828 7.900 0.928 RESID 67 (P): CA 65.218 65.218 65.309 -0.091 RESID 68 (D): N 110.757 110.757 116.366 -5.609 RESID 68 (D): CA 54.924 54.924 56.330 -1.406 RESID 68 (D): H 8.534 8.534 8.358 0.176 RESID 69 (V): N 114.622 114.622 113.415 1.207 RESID 69 (V): CA 62.228 62.228 63.237 -1.009 RESID 69 (V): H 7.165 7.165 7.214 -0.049 RESID 70 (E): N 115.759 115.759 118.387 -2.628 RESID 70 (E): CA 57.436 57.436 57.499 -0.063 RESID 70 (E): H 7.841 7.841 7.825 0.016 RESID 71 (V): N 117.015 117.015 118.903 -1.888 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.903 -0.096 RESID 72 (D): N 131.432 131.432 128.645 2.787 RESID 72 (D): CA 55.707 55.707 55.190 0.517 RESID 72 (D): H 9.015 9.015 8.947 0.068 RESID 73 (G): N 112.946 112.946 113.494 -0.548 RESID 73 (G): CA 44.920 44.920 46.140 -1.220 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.141 -0.608 RESID 74 (F): CA 62.193 62.193 61.703 0.490 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.698 -3.544 RESID 75 (S): CA 60.174 60.174 60.661 -0.487 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.920 -1.685 RESID 77 (L): CA 53.829 53.829 54.755 -0.927 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.748 -0.742 RESID 78 (R): CA 57.014 57.014 56.659 0.355 RESID 78 (R): H 8.618 8.618 8.419 0.199 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.922 0.771 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.824 -0.339 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.687 -0.962 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.135 2.141 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.097 -0.548 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.428 -1.376 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.991 2.062 RESID 85 (V): CA 67.173 67.173 67.772 -0.599 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.334 -2.113 RESID 86 (K): CA 60.312 60.312 60.094 0.218 RESID 86 (K): H 8.280 8.280 8.017 0.263 RESID 87 (K): N 117.522 117.522 118.937 -1.415 RESID 87 (K): CA 58.507 58.507 59.742 -1.235 RESID 87 (K): H 8.643 8.643 8.310 0.333 RESID 88 (T): N 116.017 116.017 115.693 0.324 RESID 88 (T): CA 66.081 66.081 65.717 0.364 RESID 88 (T): H 7.837 7.837 8.110 -0.273 RESID 89 (A): N 123.210 123.210 121.485 1.725 RESID 89 (A): CA 54.197 54.197 54.351 -0.154 RESID 89 (A): H 7.830 7.830 7.632 0.198 RESID 90 (E): N 116.765 116.765 119.044 -2.279 RESID 90 (E): CA 57.866 57.866 58.232 -0.366 RESID 90 (E): H 7.712 7.712 7.434 0.278 RESID 91 (A): N 120.568 120.568 121.900 -1.332 RESID 91 (A): CA 52.512 52.512 53.263 -0.751 RESID 91 (A): H 7.473 7.473 7.706 -0.233 RESID 92 (G): N 106.372 106.372 108.565 -2.193 RESID 92 (G): CA 45.200 45.200 44.862 0.338 RESID 92 (G): H 7.896 7.896 7.980 -0.084 RESID 93 (G): N 106.355 106.355 112.417 -6.062 RESID 93 (G): CA 44.404 44.404 45.291 -0.887 RESID 93 (G): H 7.772 7.772 7.981 -0.209 RESID 94 (V): N 118.147 118.147 119.379 -1.232 RESID 94 (V): CA 61.921 61.921 61.614 0.307 RESID 94 (V): H 7.838 7.838 8.218 -0.380 RESID 95 (T): N 116.905 116.905 113.660 3.245 RESID 95 (T): CA 61.544 61.544 62.781 -1.237 RESID 95 (T): H 8.147 8.147 8.583 -0.436 RESID 96 (G): N 110.815 110.815 107.760 3.055 RESID 96 (G): CA 44.858 44.858 44.830 0.028 RESID 96 (G): H 8.318 8.318 8.315 0.003 RESID 97 (K): N 120.781 120.781 120.865 -0.084 RESID 97 (K): CA 55.966 55.966 57.366 -1.400 RESID 97 (K): H 8.245 8.245 8.044 0.201 RESID 98 (G): N 109.911 109.911 111.562 -1.651 RESID 98 (G): CA 45.016 45.016 44.349 0.667 RESID 98 (G): H 8.485 8.485 8.290 0.195 RESID 99 (Q): N 119.745 119.745 122.938 -3.193 RESID 99 (Q): CA 55.478 55.478 56.814 -1.336 RESID 99 (Q): H 8.291 8.291 8.182 0.109 RESID 100 (D): N 120.767 120.767 121.952 -1.185 RESID 100 (D): CA 54.258 54.258 54.562 -0.304 RESID 100 (D): H 8.372 8.372 8.750 -0.378 RESID 101 (G): N 108.642 108.642 106.298 2.344 RESID 101 (G): CA 45.087 45.087 44.485 0.602 RESID 101 (G): H 8.273 8.273 7.630 0.643 RESID 102 (I): N 119.653 119.653 119.769 -0.116 RESID 102 (I): CA 61.114 61.114 61.624 -0.510 RESID 102 (I): H 7.990 7.990 8.276 -0.286 RESID 103 (G): N 112.288 112.288 107.555 4.733 RESID 103 (G): CA 44.990 44.990 44.306 0.684 RESID 103 (G): H 8.517 8.517 7.945 0.572 RESID 104 (S): N 115.552 115.552 117.272 -1.720 RESID 104 (S): CA 58.120 58.120 58.204 -0.084 RESID 104 (S): H 8.163 8.163 8.526 -0.363 RESID 105 (K): N 122.601 122.601 121.753 0.848 RESID 105 (K): CA 56.058 56.058 56.552 -0.494 RESID 105 (K): H 8.337 8.337 8.146 0.191 RESID 106 (A): N 124.219 124.219 126.824 -2.605 RESID 106 (A): CA 52.213 52.213 51.611 0.602 RESID 106 (A): H 8.153 8.153 8.317 -0.164 RESID 107 (E): N 119.472 119.472 118.482 0.990 RESID 107 (E): CA 55.794 55.794 55.071 0.723 RESID 107 (E): H 8.239 8.239 8.621 -0.382 RESID 108 (K): N 123.677 123.677 121.239 2.438 RESID 108 (K): CA 56.383 56.383 56.926 -0.543 RESID 108 (K): H 8.605 8.605 8.469 0.136 RESID 109 (T): N 115.958 115.958 116.817 -0.859 RESID 109 (T): CA 62.041 62.041 61.652 0.389 RESID 109 (T): H 8.021 8.021 8.157 -0.136 RESID 110 (L): N 127.056 127.056 127.135 -0.079 RESID 110 (L): CA 54.258 54.258 55.020 -0.762 RESID 110 (L): H 8.920 8.920 8.153 0.767 RESID 111 (G): N 106.863 106.863 108.634 -1.771 RESID 111 (G): CA 45.622 45.622 45.278 0.344 RESID 111 (G): H 8.418 8.418 8.569 -0.151 RESID 112 (D): N 115.365 115.365 118.729 -3.364 RESID 112 (D): CA 53.565 53.565 53.712 -0.147 RESID 112 (D): H 8.680 8.680 8.142 0.538 RESID 113 (F): N 115.749 115.749 117.723 -1.974 RESID 113 (F): CA 56.112 56.112 56.175 -0.063 RESID 113 (F): H 7.232 7.232 7.570 -0.338 RESID 114 (A): N 123.603 123.603 124.517 -0.914 RESID 114 (A): CA 50.537 50.537 50.368 0.169 RESID 114 (A): H 8.392 8.392 8.792 -0.400 RESID 115 (A): N 118.473 118.473 122.516 -4.043 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.073 -6.226 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.131 -2.832 RESID 117 (Y): CA 57.752 57.752 58.097 -0.345 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.359 -1.773 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.134 -2.282 RESID 119 (K): CA 58.120 58.120 58.619 -0.499 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.585 -4.591 RESID 122 (R): CA 56.532 56.532 56.385 0.147 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.217 3.777 RESID 123 (S): CA 57.611 57.611 57.901 -0.290 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.732 3.662 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.581 -0.079 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.611 0.783 RESID 126 (K): CA 55.136 55.136 56.489 -1.353 RESID 126 (K): H 8.638 8.638 8.009 0.629 RESID 127 (G): N 111.594 111.594 107.444 4.150 RESID 127 (G): CA 45.534 45.534 46.017 -0.483 RESID 127 (G): H 9.154 9.154 7.665 1.489 RESID 128 (C): N 119.591 119.591 117.537 2.054 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.430 -0.134 RESID 129 (M): CA 56.505 56.505 56.606 -0.101 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.982 -0.919 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.741 -3.269 RESID 131 (K): CA 56.014 56.014 56.886 -0.872 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.673 -2.432 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.183 1.747 RESID 133 (E): CA 56.198 56.198 55.112 1.086 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.089 -0.453 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.587 -3.117 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.760 -0.145 RESID 139 (L): CA 52.424 52.424 53.144 -0.720 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.678 3.088 RESID 140 (S): CA 54.504 54.504 57.221 -2.717 RESID 140 (S): H 9.278 9.278 8.728 0.550 RESID 141 (K): N 118.714 118.714 124.484 -5.770 RESID 141 (K): CA 54.680 54.680 54.146 0.534 RESID 141 (K): H 7.840 7.840 8.126 -0.286 RESID 142 (K): N 126.494 126.494 125.749 0.745 RESID 142 (K): CA 54.522 54.522 57.568 -3.046 RESID 142 (K): H 8.063 8.063 8.257 -0.194 RESID 143 (M): N 119.894 119.894 123.493 -3.599 RESID 143 (M): CA 54.675 54.675 54.409 0.266 RESID 143 (M): H 8.804 8.804 8.713 0.091 RESID 144 (V): N 122.028 122.028 122.748 -0.720 RESID 144 (V): CA 61.645 61.645 61.172 0.473 RESID 144 (V): H 8.193 8.193 8.559 -0.366 RESID 145 (D): N 131.694 131.694 126.710 4.984 RESID 145 (D): CA 50.326 50.326 51.130 -0.804 RESID 145 (D): H 9.811 9.811 8.611 1.200 RESID 146 (P): HA 4.108 4.108 4.301 -0.193 RESID 146 (P): CA 64.107 64.107 64.159 -0.052 RESID 147 (E): N 115.294 115.294 117.407 -2.113 RESID 147 (E): CA 56.541 56.541 57.060 -0.519 RESID 147 (E): H 8.320 8.320 8.105 0.215 RESID 148 (K): N 117.929 117.929 119.399 -1.470 RESID 148 (K): CA 53.097 53.097 53.365 -0.268 RESID 148 (K): H 7.660 7.660 7.314 0.346 RESID 149 (P): HA 4.233 4.233 4.351 -0.118 RESID 149 (P): CA 64.886 64.886 64.300 0.586 RESID 150 (Q): N 119.531 119.531 115.044 4.487 RESID 150 (Q): CA 56.883 56.883 57.271 -0.388 RESID 150 (Q): H 9.378 9.378 8.404 0.974 RESID 151 (L): N 117.441 117.441 119.676 -2.235 RESID 151 (L): CA 54.333 54.333 55.866 -1.533 RESID 151 (L): H 7.142 7.142 7.489 -0.347 RESID 152 (G): N 103.991 103.991 104.943 -0.952 RESID 152 (G): CA 44.272 44.272 44.684 -0.412 RESID 152 (G): H 7.441 7.441 7.438 0.003 RESID 153 (M): N 120.094 120.094 120.302 -0.208 RESID 153 (M): CA 55.456 55.456 56.025 -0.569 RESID 153 (M): H 8.224 8.224 8.271 -0.047 RESID 154 (I): N 121.419 121.419 125.372 -3.953 RESID 154 (I): CA 58.867 58.867 59.303 -0.436 RESID 154 (I): H 8.168 8.168 8.677 -0.509 RESID 155 (D): N 118.739 118.739 127.814 -9.075 RESID 155 (D): CA 55.803 55.803 54.540 1.263 RESID 155 (D): H 7.966 7.966 8.571 -0.605 RESID 156 (R): N 123.603 123.603 124.298 -0.695 RESID 156 (R): CA 54.689 54.689 55.029 -0.340 RESID 156 (R): H 7.803 7.803 8.152 -0.349 RESID 157 (W): N 122.394 122.394 125.912 -3.518 RESID 157 (W): CA 56.769 56.769 56.433 0.336 RESID 157 (W): H 8.527 8.527 8.243 0.284 RESID 158 (Y): N 114.400 114.400 114.340 0.060 RESID 158 (Y): CA 56.389 56.389 57.865 -1.476 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.407 -0.804 RESID 159 (H): CA 57.330 57.330 55.453 1.877 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.705 1.413 RESID 161 (G): N 102.275 102.275 107.739 -5.464 RESID 161 (G): CA 46.543 46.543 47.169 -0.626 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.630 0.577 RESID 162 (C): CA 62.166 62.166 62.297 -0.131 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.599 -3.741 RESID 164 (V): CA 66.673 66.673 66.604 0.069 RESID 164 (V): H 8.235 8.235 8.367 -0.132 RESID 165 (K): N 118.473 118.473 119.711 -1.238 RESID 165 (K): CA 58.727 58.727 59.310 -0.583 RESID 165 (K): H 7.511 7.511 7.965 -0.454 RESID 166 (N): N 115.649 115.649 115.732 -0.083 RESID 166 (N): CA 52.635 52.635 52.680 -0.045 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.089 -0.944 RESID 167 (R): CA 60.481 60.481 60.126 0.355 RESID 167 (R): H 7.119 7.119 7.512 -0.393 RESID 168 (E): N 118.509 118.509 119.526 -1.017 RESID 168 (E): CA 59.103 59.103 59.503 -0.400 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 119.835 2.904 RESID 169 (E): CA 58.892 58.892 58.226 0.666 RESID 169 (E): H 8.395 8.395 8.470 -0.075 RESID 170 (L): N 115.955 115.955 116.507 -0.552 RESID 170 (L): CA 54.925 54.925 54.679 0.246 RESID 170 (L): H 7.761 7.761 7.669 0.092 RESID 171 (G): N 106.618 106.618 106.409 0.209 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.338 2.400 RESID 172 (F): CA 57.734 57.734 56.102 1.632 RESID 172 (F): H 8.125 8.125 8.197 -0.072 RESID 173 (R): N 126.794 126.794 125.241 1.553 RESID 173 (R): CA 55.154 55.154 55.998 -0.844 RESID 173 (R): H 5.925 5.925 7.580 -1.655 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.261 -0.098 RESID 175 (E): N 112.619 112.619 117.147 -4.528 RESID 175 (E): CA 56.944 56.944 56.886 0.058 RESID 175 (E): H 8.966 8.966 8.486 0.480 RESID 176 (Y): N 122.386 122.386 119.443 2.943 RESID 176 (Y): CA 52.993 52.993 58.811 -5.818 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.507 -4.255 RESID 177 (S): CA 55.415 55.415 56.043 -0.628 RESID 177 (S): H 8.126 8.126 9.615 -1.489 RESID 178 (A): N 121.897 121.897 124.342 -2.445 RESID 178 (A): CA 53.959 53.959 55.360 -1.401 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.068 -4.705 RESID 179 (S): CA 58.892 58.892 59.766 -0.874 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.264 -0.924 RESID 180 (Q): CA 55.953 55.953 55.736 0.217 RESID 180 (Q): H 7.598 7.598 7.263 0.335 RESID 181 (L): N 119.508 119.508 121.466 -1.958 RESID 181 (L): CA 55.136 55.136 55.268 -0.132 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 125.087 3.432 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.732 0.356 RESID 183 (G): N 113.965 113.965 114.943 -0.978 RESID 183 (G): CA 44.902 44.902 45.404 -0.502 RESID 183 (G): H 8.929 8.929 8.703 0.226 RESID 184 (F): N 122.827 122.827 123.296 -0.469 RESID 184 (F): CA 61.614 61.614 62.022 -0.408 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.534 -6.881 RESID 185 (S): CA 60.578 60.578 61.422 -0.844 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.971 -1.133 RESID 186 (L): CA 54.698 54.698 54.445 0.253 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.075 -1.276 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.055 -1.803 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.394 0.359 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.376 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.259 -1.774 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.271 -0.690 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.778 0.818 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.682 -3.882 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.141 0.077 RESID 194 (A): N 121.240 121.240 121.940 -0.700 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.264 -0.345 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.252 0.029 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.446 -4.618 RESID 199 (L): CA 51.380 51.380 52.110 -0.730 RESID 199 (L): H 8.025 8.025 8.290 -0.265 RESID 200 (P): CA 63.527 63.527 63.487 0.040 RESID 201 (G): N 108.409 108.409 107.068 1.341 RESID 201 (G): CA 44.297 44.297 44.696 -0.399 RESID 201 (G): H 8.370 8.370 8.136 0.234 RESID 202 (V): N 120.044 120.044 119.217 0.827 RESID 202 (V): CA 61.298 61.298 61.923 -0.625 RESID 202 (V): H 8.050 8.050 7.692 0.358 RESID 203 (K): N 124.891 124.891 124.885 0.006 RESID 203 (K): CA 55.636 55.636 56.082 -0.446 RESID 203 (K): H 8.350 8.350 8.582 -0.232 RESID 204 (S): N 117.895 117.895 115.790 2.105 RESID 204 (S): CA 57.849 57.849 59.387 -1.538 RESID 204 (S): H 8.375 8.375 7.963 0.412 RESID 205 (E): N 123.136 123.136 121.564 1.572 RESID 205 (E): CA 56.237 56.237 56.031 0.206 RESID 205 (E): H 8.516 8.516 7.885 0.631 RESID 206 (G): N 109.546 109.546 109.244 0.302 RESID 206 (G): CA 44.867 44.867 45.124 -0.257 RESID 206 (G): H 8.378 8.378 8.065 0.313 RESID 207 (K): N 120.795 120.795 120.662 0.133 RESID 207 (K): CA 55.675 55.675 55.962 -0.288 RESID 207 (K): H 8.120 8.120 8.438 -0.318 RESID 208 (R): N 122.719 122.719 123.561 -0.842 RESID 208 (R): CA 55.610 55.610 55.963 -0.353 RESID 208 (R): H 8.403 8.403 8.473 -0.070 RESID 209 (K): N 122.771 122.771 124.381 -1.610 RESID 209 (K): CA 56.294 56.294 56.591 -0.297 RESID 209 (K): H 8.344 8.344 8.531 -0.187 RESID 210 (G): N 110.488 110.488 112.243 -1.755 RESID 210 (G): CA 45.060 45.060 44.815 0.245 RESID 210 (G): H 8.587 8.587 8.253 0.334 RESID 211 (D): N 120.011 120.011 122.722 -2.711 RESID 211 (D): CA 53.933 53.933 54.233 -0.300 RESID 211 (D): H 8.192 8.192 8.174 0.018 RESID 212 (E): N 120.328 120.328 117.872 2.456 RESID 212 (E): CA 56.435 56.435 56.857 -0.422 RESID 212 (E): H 8.386 8.386 8.800 -0.414 RESID 213 (V): N 119.504 119.504 116.522 2.982 RESID 213 (V): CA 61.539 61.539 63.464 -1.925 RESID 213 (V): H 8.070 8.070 8.216 -0.146 N HA C CA CB H RESID 4 (S): 1.997 ----- ----- 0.638 ----- 0.103 RESID 5 (S): 1.574 ----- ----- 0.587 ----- -0.471 RESID 6 (D): 0.444 ----- ----- -1.245 ----- -0.212 RESID 7 (K): 0.933 ----- ----- -0.480 ----- 0.524 RESID 8 (L): 1.085 ----- ----- 0.540 ----- 0.172 RESID 9 (Y): -5.661 ----- ----- -2.143 ----- -0.749 RESID 10 (R): 0.283 ----- ----- -0.675 ----- -0.529 RESID 11 (V): -1.864 ----- ----- -1.550 ----- 0.104 RESID 12 (E): -4.951 ----- ----- -0.519 ----- 0.025 RESID 13 (Y): -1.890 ----- ----- -0.640 ----- -0.560 RESID 14 (A): -1.768 ----- ----- 0.872 ----- 0.645 RESID 15 (K): -1.794 ----- ----- -0.481 ----- -1.951 RESID 16 (S): 3.788 ----- ----- 0.040 ----- 0.312 RESID 17 (G): 2.301 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.665 ----- ----- -0.099 ----- 0.905 RESID 19 (A): 0.957 ----- ----- -0.512 ----- 0.705 RESID 20 (S): -1.283 ----- ----- 0.079 ----- 0.289 RESID 21 (C): 0.056 ----- ----- -1.776 ----- -0.679 RESID 22 (K): -1.032 ----- ----- -1.711 ----- 0.404 RESID 23 (K): 2.070 ----- ----- -0.988 ----- 1.073 RESID 24 (C): 0.097 ----- ----- 0.931 ----- 0.014 RESID 25 (S): 2.131 ----- ----- 0.818 ----- -0.185 RESID 26 (E): -1.885 ----- ----- -1.638 ----- 0.691 RESID 27 (S): 0.532 ----- ----- 0.053 ----- 0.059 RESID 28 (I): 3.066 ----- ----- -0.490 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.654 ----- ----- -0.188 ----- 0.424 RESID 31 (D): -0.007 ----- ----- 1.101 ----- 0.215 RESID 32 (S): 1.070 ----- ----- 0.078 ----- 0.135 RESID 33 (L): -2.444 ----- ----- 0.369 ----- 0.095 RESID 34 (R): 0.118 ----- ----- -0.587 ----- 0.484 RESID 35 (M): -0.733 ----- ----- -1.380 ----- -0.127 RESID 36 (A): 1.469 ----- ----- -0.751 ----- 0.626 RESID 37 (I): -5.889 ----- ----- 0.297 ----- -0.184 RESID 38 (M): -3.780 ----- ----- -4.196 ----- -0.256 RESID 39 (V): 5.709 ----- ----- -0.004 ----- 0.492 RESID 40 (Q): -0.620 ----- ----- -0.486 ----- -0.278 RESID 42 (P): ----- ----- ----- -1.719 ----- ----- RESID 43 (M): -0.214 ----- ----- -0.245 ----- 0.362 RESID 44 (F): 0.857 ----- ----- -1.100 ----- -0.039 RESID 45 (D): -4.168 ----- ----- -2.198 ----- -0.238 RESID 46 (G): 0.697 ----- ----- -0.562 ----- -0.774 RESID 47 (K): -4.115 ----- ----- -1.246 ----- -0.343 RESID 48 (V): -7.922 ----- ----- -1.478 ----- 0.242 RESID 49 (P): ----- ----- ----- 0.260 ----- ----- RESID 50 (H): 1.203 ----- ----- -1.170 ----- 1.071 RESID 51 (W): -2.936 ----- ----- 0.320 ----- 0.588 RESID 52 (Y): -1.477 ----- ----- -1.331 ----- 0.118 RESID 53 (H): -1.933 ----- ----- 1.435 ----- 0.419 RESID 54 (F): -1.271 ----- ----- 0.976 ----- 0.208 RESID 55 (S): -5.975 ----- ----- -0.460 ----- 0.520 RESID 56 (C): -1.852 ----- ----- 0.509 ----- -1.296 RESID 57 (F): -3.958 ----- ----- -0.782 ----- -0.180 RESID 58 (W): -0.321 ----- ----- -1.705 ----- -1.130 RESID 59 (K): -2.407 ----- ----- -1.615 ----- -0.084 RESID 60 (V): -3.244 ----- ----- 0.343 ----- -0.280 RESID 61 (G): -1.241 ----- ----- 0.693 ----- 0.189 RESID 62 (H): -1.552 ----- ----- -0.851 ----- 0.308 RESID 63 (S): -1.582 ----- ----- -0.753 ----- -0.184 RESID 64 (I): 3.795 ----- ----- -1.210 ----- 0.047 RESID 65 (R): -0.574 ----- ----- 0.291 ----- 0.206 RESID 66 (H): -1.588 ----- ----- -0.826 ----- 0.928 RESID 67 (P): ----- ----- ----- -0.091 ----- ----- RESID 68 (D): -5.609 ----- ----- -1.406 ----- 0.176 RESID 69 (V): 1.207 ----- ----- -1.009 ----- -0.049 RESID 70 (E): -2.628 ----- ----- -0.063 ----- 0.016 RESID 71 (V): -1.888 ----- ----- -0.805 ----- -0.096 RESID 72 (D): 2.787 ----- ----- 0.517 ----- 0.068 RESID 73 (G): -0.548 ----- ----- -1.220 ----- -0.085 RESID 74 (F): -0.608 ----- ----- 0.490 ----- -0.053 RESID 75 (S): -3.544 ----- ----- -0.487 ----- -0.156 RESID 76 (E): -1.135 ----- ----- -0.309 ----- -0.127 RESID 77 (L): -1.685 ----- ----- -0.927 ----- -0.227 RESID 78 (R): -0.742 ----- ----- 0.355 ----- 0.199 RESID 79 (W): -0.157 ----- ----- 0.771 ----- 0.050 RESID 80 (D): -0.339 ----- ----- -0.702 ----- 0.295 RESID 81 (D): -0.962 ----- ----- -0.317 ----- -0.487 RESID 82 (Q): 2.141 ----- ----- 0.444 ----- 0.367 RESID 83 (Q): -3.896 ----- ----- -0.548 ----- -0.090 RESID 84 (K): -1.376 ----- ----- -0.720 ----- -0.545 RESID 85 (V): 2.062 ----- ----- -0.599 ----- 0.286 RESID 86 (K): -2.113 ----- ----- 0.218 ----- 0.263 RESID 87 (K): -1.415 ----- ----- -1.235 ----- 0.333 RESID 88 (T): 0.324 ----- ----- 0.364 ----- -0.273 RESID 89 (A): 1.725 ----- ----- -0.154 ----- 0.198 RESID 90 (E): -2.279 ----- ----- -0.366 ----- 0.278 RESID 91 (A): -1.332 ----- ----- -0.751 ----- -0.233 RESID 92 (G): -2.193 ----- ----- 0.338 ----- -0.084 RESID 93 (G): -6.062 ----- ----- -0.887 ----- -0.209 RESID 94 (V): -1.232 ----- ----- 0.307 ----- -0.380 RESID 95 (T): 3.245 ----- ----- -1.237 ----- -0.436 RESID 96 (G): 3.055 ----- ----- 0.028 ----- 0.003 RESID 97 (K): -0.084 ----- ----- -1.400 ----- 0.201 RESID 98 (G): -1.651 ----- ----- 0.667 ----- 0.195 RESID 99 (Q): -3.193 ----- ----- -1.336 ----- 0.109 RESID 100 (D): -1.185 ----- ----- -0.304 ----- -0.378 RESID 101 (G): 2.344 ----- ----- 0.602 ----- 0.643 RESID 102 (I): -0.116 ----- ----- -0.510 ----- -0.286 RESID 103 (G): 4.733 ----- ----- 0.684 ----- 0.572 RESID 104 (S): -1.720 ----- ----- -0.084 ----- -0.363 RESID 105 (K): 0.848 ----- ----- -0.494 ----- 0.191 RESID 106 (A): -2.605 ----- ----- 0.602 ----- -0.164 RESID 107 (E): 0.990 ----- ----- 0.723 ----- -0.382 RESID 108 (K): 2.438 ----- ----- -0.543 ----- 0.136 RESID 109 (T): -0.859 ----- ----- 0.389 ----- -0.136 RESID 110 (L): -0.079 ----- ----- -0.762 ----- 0.767 RESID 111 (G): -1.771 ----- ----- 0.344 ----- -0.151 RESID 112 (D): -3.364 ----- ----- -0.147 ----- 0.538 RESID 113 (F): -1.974 ----- ----- -0.063 ----- -0.338 RESID 114 (A): -0.914 ----- ----- 0.169 ----- -0.400 RESID 115 (A): -4.043 ----- ----- -0.555 ----- 0.078 RESID 116 (E): -6.226 ----- ----- -0.597 ----- 0.348 RESID 117 (Y): -2.832 ----- ----- -0.345 ----- -0.505 RESID 118 (A): -1.773 ----- ----- 0.580 ----- 0.592 RESID 119 (K): -2.282 ----- ----- -0.499 ----- -1.990 RESID 120 (S): 3.885 ----- ----- -0.284 ----- 0.169 RESID 122 (R): -4.591 ----- ----- 0.147 ----- 1.114 RESID 123 (S): 3.777 ----- ----- -0.290 ----- 1.758 RESID 124 (T): 3.662 ----- ----- -0.156 ----- 0.791 RESID 125 (C): -0.079 ----- ----- -1.393 ----- -0.229 RESID 126 (K): 0.783 ----- ----- -1.353 ----- 0.629 RESID 127 (G): 4.150 ----- ----- -0.483 ----- 1.489 RESID 128 (C): 2.054 ----- ----- 0.769 ----- 0.410 RESID 129 (M): -0.134 ----- ----- -0.101 ----- -0.077 RESID 130 (E): -0.919 ----- ----- -1.168 ----- 0.825 RESID 131 (K): -3.269 ----- ----- -0.872 ----- 0.012 RESID 132 (I): -2.432 ----- ----- -0.526 ----- 0.150 RESID 133 (E): 1.747 ----- ----- 1.086 ----- 0.159 RESID 134 (K): -1.227 ----- ----- -0.129 ----- -0.324 RESID 135 (G): -1.339 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.683 ----- ----- -1.714 ----- -0.192 RESID 137 (V): -0.453 ----- ----- 0.486 ----- 0.125 RESID 138 (R): -3.117 ----- ----- -0.986 ----- 0.375 RESID 139 (L): -0.145 ----- ----- -0.720 ----- 0.181 RESID 140 (S): 3.088 ----- ----- -2.717 ----- 0.550 RESID 141 (K): -5.770 ----- ----- 0.534 ----- -0.286 RESID 142 (K): 0.745 ----- ----- -3.046 ----- -0.194 RESID 143 (M): -3.599 ----- ----- 0.266 ----- 0.091 RESID 144 (V): -0.720 ----- ----- 0.473 ----- -0.366 RESID 145 (D): 4.984 ----- ----- -0.804 ----- 1.200 RESID 146 (P): ----- -0.193 ----- -0.052 ----- ----- RESID 147 (E): -2.113 ----- ----- -0.519 ----- 0.215 RESID 148 (K): -1.470 ----- ----- -0.268 ----- 0.346 RESID 149 (P): ----- -0.118 ----- 0.586 ----- ----- RESID 150 (Q): 4.487 ----- ----- -0.388 ----- 0.974 RESID 151 (L): -2.235 ----- ----- -1.533 ----- -0.347 RESID 152 (G): -0.952 ----- ----- -0.412 ----- 0.003 RESID 153 (M): -0.208 ----- ----- -0.569 ----- -0.047 RESID 154 (I): -3.953 ----- ----- -0.436 ----- -0.509 RESID 155 (D): -9.075 ----- ----- 1.263 ----- -0.605 RESID 156 (R): -0.695 ----- ----- -0.340 ----- -0.349 RESID 157 (W): -3.518 ----- ----- 0.336 ----- 0.284 RESID 158 (Y): 0.060 ----- ----- -1.476 ----- 0.658 RESID 159 (H): -0.804 ----- ----- 1.877 ----- 1.264 RESID 160 (P): ----- -0.102 ----- 1.413 ----- ----- RESID 161 (G): -5.464 ----- ----- -0.626 ----- 0.592 RESID 162 (C): 0.577 ----- ----- -0.131 ----- -1.033 RESID 163 (F): 2.818 ----- ----- -0.932 ----- 0.018 RESID 164 (V): -3.741 ----- ----- 0.069 ----- -0.132 RESID 165 (K): -1.238 ----- ----- -0.583 ----- -0.454 RESID 166 (N): -0.083 ----- ----- -0.045 ----- -0.248 RESID 167 (R): -0.944 ----- ----- 0.355 ----- -0.393 RESID 168 (E): -1.017 ----- ----- -0.400 ----- -0.133 RESID 169 (E): 2.904 ----- ----- 0.666 ----- -0.075 RESID 170 (L): -0.552 ----- ----- 0.246 ----- 0.092 RESID 171 (G): 0.209 ----- ----- -0.332 ----- 0.019 RESID 172 (F): 2.400 ----- ----- 1.632 ----- -0.072 RESID 173 (R): 1.553 ----- ----- -0.844 ----- -1.655 RESID 174 (P): ----- -0.332 ----- -0.098 ----- ----- RESID 175 (E): -4.528 ----- ----- 0.058 ----- 0.480 RESID 176 (Y): 2.943 ----- ----- -5.818 ----- 0.446 RESID 177 (S): -4.255 ----- ----- -0.628 ----- -1.489 RESID 178 (A): -2.445 ----- ----- -1.401 ----- -0.093 RESID 179 (S): -4.705 ----- ----- -0.874 ----- -0.767 RESID 180 (Q): -0.924 ----- ----- 0.217 ----- 0.335 RESID 181 (L): -1.958 ----- ----- -0.132 ----- 0.166 RESID 182 (K): 3.432 ----- ----- 0.595 ----- 0.356 RESID 183 (G): -0.978 ----- ----- -0.502 ----- 0.226 RESID 184 (F): -0.469 ----- ----- -0.408 ----- -0.019 RESID 185 (S): -6.881 ----- ----- -0.844 ----- -0.445 RESID 186 (L): -1.133 ----- ----- 0.253 ----- 0.014 RESID 187 (L): -1.276 ----- ----- 0.370 ----- -0.150 RESID 188 (A): -1.803 ----- ----- -0.396 ----- 0.359 RESID 189 (T): 1.151 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.774 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.690 ----- ----- -0.294 ----- -0.636 RESID 192 (K): 0.818 ----- ----- 0.374 ----- 0.342 RESID 193 (E): -3.882 ----- ----- -0.863 ----- 0.077 RESID 194 (A): -0.700 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.844 ----- ----- -0.589 ----- 0.357 RESID 196 (K): -0.345 ----- ----- -0.155 ----- 0.261 RESID 197 (K): -3.689 ----- ----- -0.928 ----- -0.508 RESID 198 (Q): -1.346 ----- ----- 0.029 ----- -0.377 RESID 199 (L): -4.618 ----- ----- -0.730 ----- -0.265 RESID 200 (P): ----- ----- ----- 0.040 ----- ----- RESID 201 (G): 1.341 ----- ----- -0.399 ----- 0.234 RESID 202 (V): 0.827 ----- ----- -0.625 ----- 0.358 RESID 203 (K): 0.006 ----- ----- -0.446 ----- -0.232 RESID 204 (S): 2.105 ----- ----- -1.538 ----- 0.412 RESID 205 (E): 1.572 ----- ----- 0.206 ----- 0.631 RESID 206 (G): 0.302 ----- ----- -0.257 ----- 0.313 RESID 207 (K): 0.133 ----- ----- -0.288 ----- -0.318 RESID 208 (R): -0.842 ----- ----- -0.353 ----- -0.070 RESID 209 (K): -1.610 ----- ----- -0.297 ----- -0.187 RESID 210 (G): -1.755 ----- ----- 0.245 ----- 0.334 RESID 211 (D): -2.711 ----- ----- -0.300 ----- 0.018 RESID 212 (E): 2.456 ----- ----- -0.422 ----- -0.414 RESID 213 (V): 2.982 ----- ----- -1.925 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 199 Average Difference: 0.814 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 4 Average Difference: 0.186 +/- 0.105 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 209 Average Difference: 0.370 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.043 +/- 0.524 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.199 -0.150 RESID 4 (S): N 117.200 117.200 117.744 -0.544 RESID 4 (S): CA 58.033 58.033 58.341 -0.308 RESID 4 (S): H 8.517 8.517 8.335 0.182 RESID 5 (S): N 117.200 117.200 115.375 1.825 RESID 5 (S): CA 57.862 57.862 57.646 0.216 RESID 5 (S): H 8.360 8.360 7.679 0.681 RESID 6 (D): N 122.367 122.367 122.939 -0.572 RESID 6 (D): CA 53.834 53.834 54.414 -0.580 RESID 6 (D): H 8.319 8.319 8.567 -0.248 RESID 7 (K): N 120.499 120.499 120.410 0.089 RESID 7 (K): CA 55.812 55.812 57.068 -1.256 RESID 7 (K): H 8.147 8.147 7.798 0.349 RESID 8 (L): N 123.053 123.053 122.818 0.235 RESID 8 (L): CA 55.461 55.461 55.380 0.081 RESID 8 (L): H 8.763 8.763 8.741 0.022 RESID 9 (Y): N 110.539 110.539 115.901 -5.362 RESID 9 (Y): CA 53.925 53.925 56.076 -2.151 RESID 9 (Y): H 6.704 6.704 7.448 -0.744 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.756 -0.672 RESID 10 (R): H 8.290 8.290 8.813 -0.523 RESID 11 (V): N 122.794 122.794 124.650 -1.856 RESID 11 (V): CA 58.094 58.094 59.639 -1.545 RESID 11 (V): H 8.878 8.878 8.771 0.107 RESID 12 (E): N 119.267 119.267 124.214 -4.947 RESID 12 (E): CA 54.241 54.241 54.756 -0.515 RESID 12 (E): H 8.395 8.395 8.367 0.028 RESID 13 (Y): N 118.383 118.383 120.278 -1.895 RESID 13 (Y): CA 56.812 56.812 57.448 -0.636 RESID 13 (Y): H 7.798 7.798 8.354 -0.556 RESID 14 (A): N 125.582 125.582 127.356 -1.774 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.784 0.649 RESID 15 (K): N 121.794 121.794 123.585 -1.791 RESID 15 (K): CA 58.186 58.186 58.663 -0.477 RESID 15 (K): H 6.651 6.651 8.599 -1.948 RESID 16 (S): N 112.794 112.794 109.004 3.790 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.378 0.314 RESID 17 (G): N 108.978 108.978 106.675 2.303 RESID 17 (G): CA 45.130 45.130 45.015 0.115 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.863 -4.669 RESID 18 (R): CA 56.180 56.180 56.309 -0.129 RESID 18 (R): H 8.473 8.473 7.568 0.905 RESID 19 (A): N 123.894 123.894 122.922 0.972 RESID 19 (A): CA 51.704 51.704 52.219 -0.515 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.969 -1.277 RESID 20 (S): CA 56.681 56.681 56.602 0.079 RESID 20 (S): H 8.589 8.589 8.297 0.292 RESID 21 (C): N 125.273 125.273 125.396 -0.123 RESID 21 (C): CA 57.694 57.694 59.551 -1.857 RESID 21 (C): H 8.043 8.043 8.708 -0.665 RESID 22 (K): N 128.187 128.187 128.724 -0.537 RESID 22 (K): CA 55.880 55.880 57.547 -1.667 RESID 22 (K): H 8.556 8.556 8.066 0.490 RESID 23 (K): N 121.212 121.212 119.137 2.075 RESID 23 (K): CA 57.076 57.076 58.069 -0.994 RESID 23 (K): H 8.954 8.954 7.883 1.071 RESID 24 (C): N 116.990 116.990 117.183 -0.193 RESID 24 (C): CA 58.788 58.788 57.917 0.871 RESID 24 (C): H 8.159 8.159 8.165 -0.006 RESID 25 (S): N 116.069 116.069 114.447 1.622 RESID 25 (S): CA 61.034 61.034 60.229 0.805 RESID 25 (S): H 8.079 8.079 8.272 -0.193 RESID 26 (E): N 120.600 120.600 122.569 -1.969 RESID 26 (E): CA 55.136 55.136 56.971 -1.835 RESID 26 (E): H 8.249 8.249 7.531 0.718 RESID 27 (S): N 116.320 116.320 115.971 0.349 RESID 27 (S): CA 58.834 58.834 59.079 -0.245 RESID 27 (S): H 8.712 8.712 8.660 0.052 RESID 28 (I): N 126.595 126.595 123.851 2.744 RESID 28 (I): CA 58.173 58.173 58.671 -0.498 RESID 28 (I): H 8.420 8.420 9.038 -0.618 RESID 29 (P): CA 62.579 62.579 62.184 0.395 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.025 -0.005 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.680 1.066 RESID 32 (S): CA 58.427 58.427 58.354 0.073 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.544 -2.447 RESID 33 (L): CA 55.794 55.794 55.418 0.376 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.075 -0.580 RESID 34 (R): H 9.076 9.076 8.588 0.488 RESID 35 (M): N 118.607 118.607 119.323 -0.716 RESID 35 (M): CA 53.003 53.003 54.371 -1.368 RESID 35 (M): H 8.521 8.521 8.642 -0.121 RESID 36 (A): N 123.494 123.494 122.018 1.476 RESID 36 (A): CA 49.299 49.299 50.057 -0.758 RESID 36 (A): H 9.440 9.440 8.809 0.631 RESID 37 (I): N 116.136 116.136 122.376 -6.240 RESID 37 (I): CA 59.805 59.805 59.554 0.251 RESID 37 (I): H 7.849 7.849 8.028 -0.179 RESID 38 (M): N 125.094 125.094 129.587 -4.493 RESID 38 (M): CA 52.292 52.292 57.124 -4.832 RESID 38 (M): H 8.242 8.242 8.479 -0.237 RESID 39 (V): N 121.400 121.400 121.844 -0.444 RESID 39 (V): CA 59.383 59.383 60.252 -0.869 RESID 39 (V): H 8.523 8.523 7.713 0.810 RESID 40 (Q): N 123.935 123.935 126.029 -2.094 RESID 40 (Q): CA 55.578 55.578 56.077 -0.499 RESID 40 (Q): H 8.402 8.402 8.767 -0.365 RESID 42 (P): CA 62.881 62.881 64.869 -1.988 RESID 43 (M): N 116.094 116.094 116.367 -0.273 RESID 43 (M): CA 55.596 55.596 55.904 -0.308 RESID 43 (M): H 8.014 8.014 7.659 0.355 RESID 44 (F): N 115.285 115.285 112.743 2.542 RESID 44 (F): CA 54.826 54.826 55.622 -0.796 RESID 44 (F): H 7.038 7.038 7.015 0.023 RESID 45 (D): N 118.794 118.794 122.271 -3.477 RESID 45 (D): CA 53.162 53.162 55.519 -2.357 RESID 45 (D): H 8.373 8.373 8.678 -0.305 RESID 46 (G): N 110.990 110.990 110.827 0.163 RESID 46 (G): CA 44.234 44.234 44.970 -0.736 RESID 46 (G): H 7.382 7.382 8.081 -0.699 RESID 47 (K): N 116.894 116.894 121.527 -4.633 RESID 47 (K): CA 54.030 54.030 55.529 -1.500 RESID 47 (K): H 8.049 8.049 8.166 -0.117 RESID 48 (V): N 116.436 116.436 124.613 -8.177 RESID 48 (V): CA 56.703 56.703 58.276 -1.573 RESID 48 (V): H 8.920 8.920 8.750 0.170 RESID 49 (P): CA 61.596 61.596 61.494 0.102 RESID 50 (H): N 124.294 124.294 123.073 1.221 RESID 50 (H): CA 53.907 53.907 55.106 -1.199 RESID 50 (H): H 8.678 8.678 7.611 1.067 RESID 51 (W): N 121.479 121.479 124.411 -2.932 RESID 51 (W): CA 57.129 57.129 56.797 0.332 RESID 51 (W): H 8.756 8.756 8.165 0.591 RESID 52 (Y): N 114.163 114.163 115.626 -1.463 RESID 52 (Y): CA 56.066 56.066 57.388 -1.322 RESID 52 (Y): H 9.313 9.313 9.184 0.129 RESID 53 (H): N 118.763 118.763 120.700 -1.937 RESID 53 (H): CA 59.604 59.604 58.164 1.440 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.332 -1.294 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.957 -5.979 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.596 -1.857 RESID 56 (C): CA 62.790 62.790 62.289 0.500 RESID 56 (C): H 7.016 7.016 8.312 -1.296 RESID 57 (F): N 117.761 117.761 121.749 -3.988 RESID 57 (F): CA 60.929 60.929 61.767 -0.838 RESID 57 (F): H 8.017 8.017 8.203 -0.186 RESID 58 (W): N 114.702 114.702 114.637 0.065 RESID 58 (W): CA 56.453 56.453 58.227 -1.774 RESID 58 (W): H 6.496 6.496 7.563 -1.067 RESID 59 (K): N 117.393 117.393 118.563 -1.170 RESID 59 (K): CA 56.514 56.514 57.688 -1.174 RESID 59 (K): H 7.539 7.539 7.618 -0.079 RESID 60 (V): N 114.682 114.682 117.829 -3.147 RESID 60 (V): CA 62.105 62.105 63.125 -1.020 RESID 60 (V): H 7.072 7.072 7.416 -0.344 RESID 61 (G): N 105.827 105.827 106.839 -1.012 RESID 61 (G): CA 45.394 45.394 44.494 0.900 RESID 61 (G): H 7.428 7.428 7.384 0.044 RESID 62 (H): N 119.294 119.294 121.162 -1.868 RESID 62 (H): CA 55.540 55.540 56.451 -0.911 RESID 62 (H): H 7.560 7.560 7.249 0.311 RESID 63 (S): N 116.800 116.800 116.950 -0.150 RESID 63 (S): CA 57.052 57.052 57.583 -0.531 RESID 63 (S): H 8.374 8.374 8.489 -0.115 RESID 64 (I): N 125.724 125.724 124.444 1.280 RESID 64 (I): CA 60.192 60.192 61.443 -1.251 RESID 64 (I): H 8.765 8.765 8.710 0.055 RESID 65 (R): N 126.352 126.352 128.271 -1.919 RESID 65 (R): CA 56.787 56.787 56.972 -0.185 RESID 65 (R): H 8.989 8.989 8.817 0.172 RESID 66 (H): N 115.852 115.852 117.059 -1.207 RESID 66 (H): CA 51.801 51.801 52.532 -0.731 RESID 66 (H): H 8.828 8.828 7.907 0.921 RESID 67 (P): CA 65.218 65.218 65.315 -0.097 RESID 68 (D): N 110.757 110.757 116.360 -5.603 RESID 68 (D): CA 54.924 54.924 56.327 -1.403 RESID 68 (D): H 8.534 8.534 8.352 0.182 RESID 69 (V): N 114.622 114.622 113.434 1.188 RESID 69 (V): CA 62.228 62.228 63.263 -1.035 RESID 69 (V): H 7.165 7.165 7.207 -0.042 RESID 70 (E): N 115.759 115.759 118.424 -2.665 RESID 70 (E): CA 57.436 57.436 57.493 -0.057 RESID 70 (E): H 7.841 7.841 7.820 0.021 RESID 71 (V): N 117.015 117.015 118.914 -1.899 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.653 2.779 RESID 72 (D): CA 55.707 55.707 55.194 0.513 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.493 -0.547 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.140 -0.607 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.699 -3.545 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.297 -0.311 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.915 -1.680 RESID 77 (L): CA 53.829 53.829 54.754 -0.925 RESID 77 (L): H 7.058 7.058 7.282 -0.224 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.651 0.363 RESID 78 (R): H 8.618 8.618 8.424 0.194 RESID 79 (W): N 124.564 124.564 124.725 -0.161 RESID 79 (W): CA 61.693 61.693 60.925 0.769 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.823 -0.338 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.685 -0.960 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.129 2.147 RESID 82 (Q): CA 59.376 59.376 58.926 0.450 RESID 82 (Q): H 8.113 8.113 7.742 0.371 RESID 83 (Q): N 114.743 114.743 118.640 -3.897 RESID 83 (Q): CA 57.550 57.550 58.093 -0.542 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.431 -1.379 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.128 -0.548 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.466 -2.245 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.014 -1.492 RESID 87 (K): CA 58.507 58.507 59.664 -1.157 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.820 0.197 RESID 88 (T): CA 66.081 66.081 65.823 0.258 RESID 88 (T): H 7.837 7.837 8.095 -0.258 RESID 89 (A): N 123.210 123.210 121.356 1.854 RESID 89 (A): CA 54.197 54.197 54.210 -0.013 RESID 89 (A): H 7.830 7.830 7.579 0.251 RESID 90 (E): N 116.765 116.765 118.205 -1.440 RESID 90 (E): CA 57.866 57.866 58.101 -0.235 RESID 90 (E): H 7.712 7.712 7.484 0.228 RESID 91 (A): N 120.568 120.568 121.997 -1.429 RESID 91 (A): CA 52.512 52.512 52.974 -0.462 RESID 91 (A): H 7.473 7.473 7.845 -0.372 RESID 92 (G): N 106.372 106.372 112.690 -6.318 RESID 92 (G): CA 45.200 45.200 44.992 0.208 RESID 92 (G): H 7.896 7.896 7.999 -0.103 RESID 93 (G): N 106.355 106.355 108.497 -2.142 RESID 93 (G): CA 44.404 44.404 44.513 -0.109 RESID 93 (G): H 7.772 7.772 7.794 -0.022 RESID 94 (V): N 118.147 118.147 121.300 -3.153 RESID 94 (V): CA 61.921 61.921 63.102 -1.181 RESID 94 (V): H 7.838 7.838 8.616 -0.778 RESID 95 (T): N 116.905 116.905 113.148 3.757 RESID 95 (T): CA 61.544 61.544 61.649 -0.105 RESID 95 (T): H 8.147 8.147 7.936 0.211 RESID 96 (G): N 110.815 110.815 109.774 1.041 RESID 96 (G): CA 44.858 44.858 45.355 -0.497 RESID 96 (G): H 8.318 8.318 8.187 0.131 RESID 97 (K): N 120.781 120.781 125.992 -5.211 RESID 97 (K): CA 55.966 55.966 55.735 0.231 RESID 97 (K): H 8.245 8.245 8.608 -0.363 RESID 98 (G): N 109.911 109.911 109.475 0.436 RESID 98 (G): CA 45.016 45.016 44.698 0.318 RESID 98 (G): H 8.485 8.485 7.626 0.859 RESID 99 (Q): N 119.745 119.745 118.560 1.185 RESID 99 (Q): CA 55.478 55.478 54.964 0.514 RESID 99 (Q): H 8.291 8.291 8.162 0.129 RESID 100 (D): N 120.767 120.767 120.609 0.158 RESID 100 (D): CA 54.258 54.258 53.989 0.270 RESID 100 (D): H 8.372 8.372 8.437 -0.065 RESID 101 (G): N 108.642 108.642 109.173 -0.531 RESID 101 (G): CA 45.087 45.087 44.522 0.565 RESID 101 (G): H 8.273 8.273 8.165 0.108 RESID 102 (I): N 119.653 119.653 121.151 -1.498 RESID 102 (I): CA 61.114 61.114 61.771 -0.657 RESID 102 (I): H 7.990 7.990 8.246 -0.256 RESID 103 (G): N 112.288 112.288 113.053 -0.765 RESID 103 (G): CA 44.990 44.990 44.627 0.363 RESID 103 (G): H 8.517 8.517 8.321 0.196 RESID 104 (S): N 115.552 115.552 116.101 -0.549 RESID 104 (S): CA 58.120 58.120 59.333 -1.213 RESID 104 (S): H 8.163 8.163 8.442 -0.279 RESID 105 (K): N 122.601 122.601 119.850 2.751 RESID 105 (K): CA 56.058 56.058 56.464 -0.406 RESID 105 (K): H 8.337 8.337 8.154 0.183 RESID 106 (A): N 124.219 124.219 122.345 1.874 RESID 106 (A): CA 52.213 52.213 52.199 0.014 RESID 106 (A): H 8.153 8.153 8.187 -0.034 RESID 107 (E): N 119.472 119.472 122.331 -2.859 RESID 107 (E): CA 55.794 55.794 55.761 0.033 RESID 107 (E): H 8.239 8.239 8.573 -0.334 RESID 108 (K): N 123.677 123.677 119.897 3.780 RESID 108 (K): CA 56.383 56.383 56.713 -0.330 RESID 108 (K): H 8.605 8.605 8.524 0.081 RESID 109 (T): N 115.958 115.958 113.701 2.257 RESID 109 (T): CA 62.041 62.041 62.805 -0.764 RESID 109 (T): H 8.021 8.021 7.939 0.082 RESID 110 (L): N 127.056 127.056 124.229 2.827 RESID 110 (L): CA 54.258 54.258 55.633 -1.375 RESID 110 (L): H 8.920 8.920 8.371 0.549 RESID 111 (G): N 106.863 106.863 108.148 -1.285 RESID 111 (G): CA 45.622 45.622 45.047 0.575 RESID 111 (G): H 8.418 8.418 8.602 -0.184 RESID 112 (D): N 115.365 115.365 118.712 -3.347 RESID 112 (D): CA 53.565 53.565 54.096 -0.531 RESID 112 (D): H 8.680 8.680 8.101 0.579 RESID 113 (F): N 115.749 115.749 118.657 -2.908 RESID 113 (F): CA 56.112 56.112 56.259 -0.147 RESID 113 (F): H 7.232 7.232 7.532 -0.300 RESID 114 (A): N 123.603 123.603 124.663 -1.060 RESID 114 (A): CA 50.537 50.537 50.393 0.144 RESID 114 (A): H 8.392 8.392 8.838 -0.446 RESID 115 (A): N 118.473 118.473 122.504 -4.031 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.074 -6.227 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.134 -2.835 RESID 117 (Y): CA 57.752 57.752 58.102 -0.351 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.347 -1.761 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.464 3.886 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.591 -4.597 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.733 3.661 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.584 -0.082 RESID 125 (C): CA 57.197 57.197 58.597 -1.401 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.612 0.782 RESID 126 (K): CA 55.136 55.136 56.501 -1.365 RESID 126 (K): H 8.638 8.638 8.008 0.630 RESID 127 (G): N 111.594 111.594 107.446 4.148 RESID 127 (G): CA 45.534 45.534 46.022 -0.488 RESID 127 (G): H 9.154 9.154 7.667 1.487 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.444 -0.148 RESID 129 (M): CA 56.505 56.505 56.607 -0.102 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.743 -3.271 RESID 131 (K): CA 56.014 56.014 56.890 -0.876 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.668 -2.427 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.114 1.084 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.431 -1.220 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.797 0.013 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.221 -1.717 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.597 0.492 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.573 -3.103 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.552 0.371 RESID 139 (L): N 121.615 121.615 121.761 -0.146 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.905 0.175 RESID 140 (S): N 115.766 115.766 112.684 3.082 RESID 140 (S): CA 54.504 54.504 57.242 -2.738 RESID 140 (S): H 9.278 9.278 8.749 0.529 RESID 141 (K): N 118.714 118.714 124.773 -6.059 RESID 141 (K): CA 54.680 54.680 54.208 0.472 RESID 141 (K): H 7.840 7.840 8.159 -0.319 RESID 142 (K): N 126.494 126.494 125.016 1.478 RESID 142 (K): CA 54.522 54.522 57.311 -2.789 RESID 142 (K): H 8.063 8.063 8.238 -0.174 RESID 143 (M): N 119.894 119.894 123.352 -3.458 RESID 143 (M): CA 54.675 54.675 54.589 0.086 RESID 143 (M): H 8.804 8.804 8.805 -0.001 RESID 144 (V): N 122.028 122.028 122.397 -0.369 RESID 144 (V): CA 61.645 61.645 60.261 1.384 RESID 144 (V): H 8.193 8.193 8.507 -0.314 RESID 145 (D): N 131.694 131.694 128.616 3.078 RESID 145 (D): CA 50.326 50.326 50.764 -0.438 RESID 145 (D): H 9.811 9.811 8.659 1.152 RESID 146 (P): HA 4.108 4.108 4.240 -0.132 RESID 146 (P): CA 64.107 64.107 64.416 -0.309 RESID 147 (E): N 115.294 115.294 118.216 -2.922 RESID 147 (E): CA 56.541 56.541 56.741 -0.200 RESID 147 (E): H 8.320 8.320 7.972 0.348 RESID 148 (K): N 117.929 117.929 119.899 -1.970 RESID 148 (K): CA 53.097 53.097 52.788 0.309 RESID 148 (K): H 7.660 7.660 7.318 0.342 RESID 149 (P): HA 4.233 4.233 4.362 -0.129 RESID 149 (P): CA 64.886 64.886 64.367 0.519 RESID 150 (Q): N 119.531 119.531 114.956 4.575 RESID 150 (Q): CA 56.883 56.883 57.295 -0.412 RESID 150 (Q): H 9.378 9.378 8.339 1.039 RESID 151 (L): N 117.441 117.441 120.015 -2.574 RESID 151 (L): CA 54.333 54.333 55.748 -1.415 RESID 151 (L): H 7.142 7.142 7.514 -0.372 RESID 152 (G): N 103.991 103.991 105.317 -1.326 RESID 152 (G): CA 44.272 44.272 44.733 -0.461 RESID 152 (G): H 7.441 7.441 7.456 -0.015 RESID 153 (M): N 120.094 120.094 120.407 -0.313 RESID 153 (M): CA 55.456 55.456 56.139 -0.683 RESID 153 (M): H 8.224 8.224 8.267 -0.043 RESID 154 (I): N 121.419 121.419 125.451 -4.032 RESID 154 (I): CA 58.867 58.867 59.216 -0.349 RESID 154 (I): H 8.168 8.168 8.745 -0.577 RESID 155 (D): N 118.739 118.739 128.092 -9.353 RESID 155 (D): CA 55.803 55.803 54.533 1.270 RESID 155 (D): H 7.966 7.966 8.588 -0.622 RESID 156 (R): N 123.603 123.603 124.293 -0.690 RESID 156 (R): CA 54.689 54.689 55.035 -0.346 RESID 156 (R): H 7.803 7.803 8.164 -0.361 RESID 157 (W): N 122.394 122.394 125.919 -3.525 RESID 157 (W): CA 56.769 56.769 56.455 0.314 RESID 157 (W): H 8.527 8.527 8.250 0.277 RESID 158 (Y): N 114.400 114.400 114.350 0.050 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.102 0.650 RESID 159 (H): N 120.603 120.603 121.407 -0.804 RESID 159 (H): CA 57.330 57.330 55.449 1.881 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.193 -0.097 RESID 160 (P): CA 67.118 67.118 65.706 1.412 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.637 0.596 RESID 162 (C): N 122.207 122.207 121.637 0.570 RESID 162 (C): CA 62.166 62.166 62.301 -0.135 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.009 2.826 RESID 163 (F): CA 60.820 60.820 61.742 -0.922 RESID 163 (F): H 8.659 8.659 8.636 0.023 RESID 164 (V): N 115.858 115.858 119.568 -3.710 RESID 164 (V): CA 66.673 66.673 66.591 0.082 RESID 164 (V): H 8.235 8.235 8.356 -0.121 RESID 165 (K): N 118.473 118.473 119.724 -1.251 RESID 165 (K): CA 58.727 58.727 59.310 -0.584 RESID 165 (K): H 7.511 7.511 7.957 -0.446 RESID 166 (N): N 115.649 115.649 115.710 -0.061 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.411 -0.240 RESID 167 (R): N 119.145 119.145 120.079 -0.934 RESID 167 (R): CA 60.481 60.481 60.106 0.375 RESID 167 (R): H 7.119 7.119 7.503 -0.384 RESID 168 (E): N 118.509 118.509 119.518 -1.009 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.549 -0.125 RESID 169 (E): N 122.739 122.739 119.877 2.862 RESID 169 (E): CA 58.892 58.892 58.260 0.632 RESID 169 (E): H 8.395 8.395 8.474 -0.079 RESID 170 (L): N 115.955 115.955 116.649 -0.694 RESID 170 (L): CA 54.925 54.925 54.753 0.172 RESID 170 (L): H 7.761 7.761 7.723 0.038 RESID 171 (G): N 106.618 106.618 106.079 0.539 RESID 171 (G): CA 45.188 45.188 45.749 -0.561 RESID 171 (G): H 7.734 7.734 7.674 0.060 RESID 172 (F): N 123.738 123.738 121.306 2.432 RESID 172 (F): CA 57.734 57.734 56.039 1.695 RESID 172 (F): H 8.125 8.125 8.165 -0.040 RESID 173 (R): N 126.794 126.794 125.264 1.530 RESID 173 (R): CA 55.154 55.154 56.007 -0.853 RESID 173 (R): H 5.925 5.925 7.609 -1.684 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 117.020 -4.401 RESID 175 (E): CA 56.944 56.944 57.015 -0.071 RESID 175 (E): H 8.966 8.966 8.493 0.473 RESID 176 (Y): N 122.386 122.386 119.506 2.880 RESID 176 (Y): CA 52.993 52.993 58.782 -5.789 RESID 176 (Y): H 7.514 7.514 7.081 0.433 RESID 177 (S): N 112.252 112.252 116.500 -4.248 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.628 -1.502 RESID 178 (A): N 121.897 121.897 124.336 -2.439 RESID 178 (A): CA 53.959 53.959 55.352 -1.393 RESID 178 (A): H 8.449 8.449 8.539 -0.090 RESID 179 (S): N 106.363 106.363 111.072 -4.709 RESID 179 (S): CA 58.892 58.892 59.763 -0.871 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.253 -0.913 RESID 180 (Q): CA 55.953 55.953 55.613 0.340 RESID 180 (Q): H 7.598 7.598 7.320 0.278 RESID 181 (L): N 119.508 119.508 121.456 -1.948 RESID 181 (L): CA 55.136 55.136 55.252 -0.116 RESID 181 (L): H 7.652 7.652 7.482 0.170 RESID 182 (K): N 128.519 128.519 125.112 3.407 RESID 182 (K): CA 58.640 58.640 58.044 0.596 RESID 182 (K): H 9.088 9.088 8.721 0.367 RESID 183 (G): N 113.965 113.965 114.957 -0.992 RESID 183 (G): CA 44.902 44.902 45.390 -0.488 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.298 -0.471 RESID 184 (F): CA 61.614 61.614 61.997 -0.383 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.551 -6.898 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.443 0.255 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.379 -0.147 RESID 188 (A): N 122.252 122.252 124.049 -1.797 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.258 -1.773 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.269 -0.688 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.683 -3.883 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.943 -0.703 RESID 194 (A): CA 54.811 54.811 55.125 -0.314 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.855 -0.846 RESID 195 (L): CA 57.254 57.254 57.840 -0.586 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.252 -0.333 RESID 196 (K): CA 59.454 59.454 59.602 -0.149 RESID 196 (K): H 8.421 8.421 8.158 0.263 RESID 197 (K): N 115.298 115.298 118.975 -3.677 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.828 -0.506 RESID 198 (Q): N 115.826 115.826 117.166 -1.340 RESID 198 (Q): CA 57.281 57.281 57.247 0.034 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.442 -4.614 RESID 199 (L): CA 51.380 51.380 52.100 -0.720 RESID 199 (L): H 8.025 8.025 8.282 -0.257 RESID 200 (P): CA 63.527 63.527 64.463 -0.937 RESID 201 (G): N 108.409 108.409 108.484 -0.075 RESID 201 (G): CA 44.297 44.297 45.780 -1.483 RESID 201 (G): H 8.370 8.370 8.488 -0.118 RESID 202 (V): N 120.044 120.044 120.052 -0.008 RESID 202 (V): CA 61.298 61.298 61.254 0.044 RESID 202 (V): H 8.050 8.050 7.753 0.297 RESID 203 (K): N 124.891 124.891 121.386 3.505 RESID 203 (K): CA 55.636 55.636 55.659 -0.023 RESID 203 (K): H 8.350 8.350 8.247 0.103 RESID 204 (S): N 117.895 117.895 115.981 1.914 RESID 204 (S): CA 57.849 57.849 57.355 0.494 RESID 204 (S): H 8.375 8.375 8.259 0.116 RESID 205 (E): N 123.136 123.136 124.096 -0.960 RESID 205 (E): CA 56.237 56.237 56.431 -0.194 RESID 205 (E): H 8.516 8.516 8.658 -0.142 RESID 206 (G): N 109.546 109.546 108.655 0.891 RESID 206 (G): CA 44.867 44.867 44.796 0.071 RESID 206 (G): H 8.378 8.378 8.639 -0.261 RESID 207 (K): N 120.795 120.795 123.449 -2.654 RESID 207 (K): CA 55.675 55.675 55.717 -0.042 RESID 207 (K): H 8.120 8.120 7.915 0.205 RESID 208 (R): N 122.719 122.719 123.352 -0.633 RESID 208 (R): CA 55.610 55.610 56.877 -1.266 RESID 208 (R): H 8.403 8.403 8.572 -0.169 RESID 209 (K): N 122.771 122.771 123.973 -1.202 RESID 209 (K): CA 56.294 56.294 55.870 0.424 RESID 209 (K): H 8.344 8.344 8.556 -0.212 RESID 210 (G): N 110.488 110.488 109.467 1.021 RESID 210 (G): CA 45.060 45.060 44.517 0.543 RESID 210 (G): H 8.587 8.587 7.572 1.015 RESID 211 (D): N 120.011 120.011 121.816 -1.805 RESID 211 (D): CA 53.933 53.933 53.222 0.711 RESID 211 (D): H 8.192 8.192 8.332 -0.140 RESID 212 (E): N 120.328 120.328 121.375 -1.047 RESID 212 (E): CA 56.435 56.435 57.657 -1.222 RESID 212 (E): H 8.386 8.386 8.253 0.133 RESID 213 (V): N 119.504 119.504 113.730 5.774 RESID 213 (V): CA 61.539 61.539 60.590 0.949 RESID 213 (V): H 8.070 8.070 7.809 0.261 N HA C CA CB H RESID 4 (S): -0.544 ----- ----- -0.308 ----- 0.182 RESID 5 (S): 1.825 ----- ----- 0.216 ----- 0.681 RESID 6 (D): -0.572 ----- ----- -0.580 ----- -0.248 RESID 7 (K): 0.089 ----- ----- -1.256 ----- 0.349 RESID 8 (L): 0.235 ----- ----- 0.081 ----- 0.022 RESID 9 (Y): -5.362 ----- ----- -2.151 ----- -0.744 RESID 10 (R): 0.282 ----- ----- -0.672 ----- -0.523 RESID 11 (V): -1.856 ----- ----- -1.545 ----- 0.107 RESID 12 (E): -4.947 ----- ----- -0.515 ----- 0.028 RESID 13 (Y): -1.895 ----- ----- -0.636 ----- -0.556 RESID 14 (A): -1.774 ----- ----- 0.871 ----- 0.649 RESID 15 (K): -1.791 ----- ----- -0.477 ----- -1.948 RESID 16 (S): 3.790 ----- ----- 0.039 ----- 0.314 RESID 17 (G): 2.303 ----- ----- 0.115 ----- 0.428 RESID 18 (R): -4.669 ----- ----- -0.129 ----- 0.905 RESID 19 (A): 0.972 ----- ----- -0.515 ----- 0.707 RESID 20 (S): -1.277 ----- ----- 0.079 ----- 0.292 RESID 21 (C): -0.123 ----- ----- -1.857 ----- -0.665 RESID 22 (K): -0.537 ----- ----- -1.667 ----- 0.490 RESID 23 (K): 2.075 ----- ----- -0.994 ----- 1.071 RESID 24 (C): -0.193 ----- ----- 0.871 ----- -0.006 RESID 25 (S): 1.622 ----- ----- 0.805 ----- -0.193 RESID 26 (E): -1.969 ----- ----- -1.835 ----- 0.718 RESID 27 (S): 0.349 ----- ----- -0.245 ----- 0.052 RESID 28 (I): 2.744 ----- ----- -0.498 ----- -0.618 RESID 29 (P): ----- ----- ----- 0.395 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.187 ----- 0.424 RESID 31 (D): -0.005 ----- ----- 1.102 ----- 0.216 RESID 32 (S): 1.066 ----- ----- 0.073 ----- 0.136 RESID 33 (L): -2.447 ----- ----- 0.376 ----- 0.097 RESID 34 (R): 0.124 ----- ----- -0.580 ----- 0.488 RESID 35 (M): -0.716 ----- ----- -1.368 ----- -0.121 RESID 36 (A): 1.476 ----- ----- -0.758 ----- 0.631 RESID 37 (I): -6.240 ----- ----- 0.251 ----- -0.179 RESID 38 (M): -4.493 ----- ----- -4.832 ----- -0.237 RESID 39 (V): -0.444 ----- ----- -0.869 ----- 0.810 RESID 40 (Q): -2.094 ----- ----- -0.499 ----- -0.365 RESID 42 (P): ----- ----- ----- -1.988 ----- ----- RESID 43 (M): -0.273 ----- ----- -0.308 ----- 0.355 RESID 44 (F): 2.542 ----- ----- -0.796 ----- 0.023 RESID 45 (D): -3.477 ----- ----- -2.357 ----- -0.305 RESID 46 (G): 0.163 ----- ----- -0.736 ----- -0.699 RESID 47 (K): -4.633 ----- ----- -1.500 ----- -0.117 RESID 48 (V): -8.177 ----- ----- -1.573 ----- 0.170 RESID 49 (P): ----- ----- ----- 0.102 ----- ----- RESID 50 (H): 1.221 ----- ----- -1.199 ----- 1.067 RESID 51 (W): -2.932 ----- ----- 0.332 ----- 0.591 RESID 52 (Y): -1.463 ----- ----- -1.322 ----- 0.129 RESID 53 (H): -1.937 ----- ----- 1.440 ----- 0.419 RESID 54 (F): -1.294 ----- ----- 0.977 ----- 0.209 RESID 55 (S): -5.979 ----- ----- -0.465 ----- 0.518 RESID 56 (C): -1.857 ----- ----- 0.500 ----- -1.296 RESID 57 (F): -3.988 ----- ----- -0.838 ----- -0.186 RESID 58 (W): 0.065 ----- ----- -1.774 ----- -1.067 RESID 59 (K): -1.170 ----- ----- -1.174 ----- -0.079 RESID 60 (V): -3.147 ----- ----- -1.020 ----- -0.344 RESID 61 (G): -1.012 ----- ----- 0.900 ----- 0.044 RESID 62 (H): -1.868 ----- ----- -0.911 ----- 0.311 RESID 63 (S): -0.150 ----- ----- -0.531 ----- -0.115 RESID 64 (I): 1.280 ----- ----- -1.251 ----- 0.055 RESID 65 (R): -1.919 ----- ----- -0.185 ----- 0.172 RESID 66 (H): -1.207 ----- ----- -0.731 ----- 0.921 RESID 67 (P): ----- ----- ----- -0.097 ----- ----- RESID 68 (D): -5.603 ----- ----- -1.403 ----- 0.182 RESID 69 (V): 1.188 ----- ----- -1.035 ----- -0.042 RESID 70 (E): -2.665 ----- ----- -0.057 ----- 0.021 RESID 71 (V): -1.899 ----- ----- -0.803 ----- -0.095 RESID 72 (D): 2.779 ----- ----- 0.513 ----- 0.069 RESID 73 (G): -0.547 ----- ----- -1.217 ----- -0.083 RESID 74 (F): -0.607 ----- ----- 0.486 ----- -0.053 RESID 75 (S): -3.545 ----- ----- -0.486 ----- -0.155 RESID 76 (E): -1.133 ----- ----- -0.311 ----- -0.126 RESID 77 (L): -1.680 ----- ----- -0.925 ----- -0.224 RESID 78 (R): -0.735 ----- ----- 0.363 ----- 0.194 RESID 79 (W): -0.161 ----- ----- 0.769 ----- 0.049 RESID 80 (D): -0.338 ----- ----- -0.702 ----- 0.295 RESID 81 (D): -0.960 ----- ----- -0.319 ----- -0.486 RESID 82 (Q): 2.147 ----- ----- 0.450 ----- 0.371 RESID 83 (Q): -3.897 ----- ----- -0.542 ----- -0.088 RESID 84 (K): -1.379 ----- ----- -0.719 ----- -0.548 RESID 85 (V): 2.059 ----- ----- -0.601 ----- 0.290 RESID 86 (K): -2.245 ----- ----- 0.067 ----- 0.250 RESID 87 (K): -1.492 ----- ----- -1.157 ----- 0.347 RESID 88 (T): 0.197 ----- ----- 0.258 ----- -0.258 RESID 89 (A): 1.854 ----- ----- -0.013 ----- 0.251 RESID 90 (E): -1.440 ----- ----- -0.235 ----- 0.228 RESID 91 (A): -1.429 ----- ----- -0.462 ----- -0.372 RESID 92 (G): -6.318 ----- ----- 0.208 ----- -0.103 RESID 93 (G): -2.142 ----- ----- -0.109 ----- -0.022 RESID 94 (V): -3.153 ----- ----- -1.181 ----- -0.778 RESID 95 (T): 3.757 ----- ----- -0.105 ----- 0.211 RESID 96 (G): 1.041 ----- ----- -0.497 ----- 0.131 RESID 97 (K): -5.211 ----- ----- 0.231 ----- -0.363 RESID 98 (G): 0.436 ----- ----- 0.318 ----- 0.859 RESID 99 (Q): 1.185 ----- ----- 0.514 ----- 0.129 RESID 100 (D): 0.158 ----- ----- 0.270 ----- -0.065 RESID 101 (G): -0.531 ----- ----- 0.565 ----- 0.108 RESID 102 (I): -1.498 ----- ----- -0.657 ----- -0.256 RESID 103 (G): -0.765 ----- ----- 0.363 ----- 0.196 RESID 104 (S): -0.549 ----- ----- -1.213 ----- -0.279 RESID 105 (K): 2.751 ----- ----- -0.406 ----- 0.183 RESID 106 (A): 1.874 ----- ----- 0.014 ----- -0.034 RESID 107 (E): -2.859 ----- ----- 0.033 ----- -0.334 RESID 108 (K): 3.780 ----- ----- -0.330 ----- 0.081 RESID 109 (T): 2.257 ----- ----- -0.764 ----- 0.082 RESID 110 (L): 2.827 ----- ----- -1.375 ----- 0.549 RESID 111 (G): -1.285 ----- ----- 0.575 ----- -0.184 RESID 112 (D): -3.347 ----- ----- -0.531 ----- 0.579 RESID 113 (F): -2.908 ----- ----- -0.147 ----- -0.300 RESID 114 (A): -1.060 ----- ----- 0.144 ----- -0.446 RESID 115 (A): -4.031 ----- ----- -0.555 ----- 0.075 RESID 116 (E): -6.227 ----- ----- -0.599 ----- 0.347 RESID 117 (Y): -2.835 ----- ----- -0.351 ----- -0.505 RESID 118 (A): -1.761 ----- ----- 0.580 ----- 0.591 RESID 119 (K): -2.283 ----- ----- -0.503 ----- -1.989 RESID 120 (S): 3.886 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.597 ----- ----- 0.152 ----- 1.112 RESID 123 (S): 3.778 ----- ----- -0.296 ----- 1.758 RESID 124 (T): 3.661 ----- ----- -0.154 ----- 0.789 RESID 125 (C): -0.082 ----- ----- -1.401 ----- -0.230 RESID 126 (K): 0.782 ----- ----- -1.365 ----- 0.630 RESID 127 (G): 4.148 ----- ----- -0.488 ----- 1.487 RESID 128 (C): 2.059 ----- ----- 0.769 ----- 0.409 RESID 129 (M): -0.148 ----- ----- -0.102 ----- -0.077 RESID 130 (E): -0.920 ----- ----- -1.168 ----- 0.824 RESID 131 (K): -3.271 ----- ----- -0.876 ----- 0.011 RESID 132 (I): -2.427 ----- ----- -0.525 ----- 0.149 RESID 133 (E): 1.742 ----- ----- 1.084 ----- 0.159 RESID 134 (K): -1.220 ----- ----- -0.131 ----- -0.324 RESID 135 (G): -1.336 ----- ----- -0.015 ----- 0.013 RESID 136 (Q): -2.685 ----- ----- -1.717 ----- -0.192 RESID 137 (V): -0.446 ----- ----- 0.492 ----- 0.125 RESID 138 (R): -3.103 ----- ----- -0.991 ----- 0.371 RESID 139 (L): -0.146 ----- ----- -0.721 ----- 0.175 RESID 140 (S): 3.082 ----- ----- -2.738 ----- 0.529 RESID 141 (K): -6.059 ----- ----- 0.472 ----- -0.319 RESID 142 (K): 1.478 ----- ----- -2.789 ----- -0.174 RESID 143 (M): -3.458 ----- ----- 0.086 ----- -0.001 RESID 144 (V): -0.369 ----- ----- 1.384 ----- -0.314 RESID 145 (D): 3.078 ----- ----- -0.438 ----- 1.152 RESID 146 (P): ----- -0.132 ----- -0.309 ----- ----- RESID 147 (E): -2.922 ----- ----- -0.200 ----- 0.348 RESID 148 (K): -1.970 ----- ----- 0.309 ----- 0.342 RESID 149 (P): ----- -0.129 ----- 0.519 ----- ----- RESID 150 (Q): 4.575 ----- ----- -0.412 ----- 1.039 RESID 151 (L): -2.574 ----- ----- -1.415 ----- -0.372 RESID 152 (G): -1.326 ----- ----- -0.461 ----- -0.015 RESID 153 (M): -0.313 ----- ----- -0.683 ----- -0.043 RESID 154 (I): -4.032 ----- ----- -0.349 ----- -0.577 RESID 155 (D): -9.353 ----- ----- 1.270 ----- -0.622 RESID 156 (R): -0.690 ----- ----- -0.346 ----- -0.361 RESID 157 (W): -3.525 ----- ----- 0.314 ----- 0.277 RESID 158 (Y): 0.050 ----- ----- -1.480 ----- 0.650 RESID 159 (H): -0.804 ----- ----- 1.881 ----- 1.262 RESID 160 (P): ----- -0.097 ----- 1.412 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.618 ----- 0.596 RESID 162 (C): 0.570 ----- ----- -0.135 ----- -1.031 RESID 163 (F): 2.826 ----- ----- -0.922 ----- 0.023 RESID 164 (V): -3.710 ----- ----- 0.082 ----- -0.121 RESID 165 (K): -1.251 ----- ----- -0.584 ----- -0.446 RESID 166 (N): -0.061 ----- ----- -0.042 ----- -0.240 RESID 167 (R): -0.934 ----- ----- 0.375 ----- -0.384 RESID 168 (E): -1.009 ----- ----- -0.395 ----- -0.125 RESID 169 (E): 2.862 ----- ----- 0.632 ----- -0.079 RESID 170 (L): -0.694 ----- ----- 0.172 ----- 0.038 RESID 171 (G): 0.539 ----- ----- -0.561 ----- 0.060 RESID 172 (F): 2.432 ----- ----- 1.695 ----- -0.040 RESID 173 (R): 1.530 ----- ----- -0.853 ----- -1.684 RESID 174 (P): ----- -0.329 ----- -0.089 ----- ----- RESID 175 (E): -4.401 ----- ----- -0.071 ----- 0.473 RESID 176 (Y): 2.880 ----- ----- -5.789 ----- 0.433 RESID 177 (S): -4.248 ----- ----- -0.637 ----- -1.502 RESID 178 (A): -2.439 ----- ----- -1.393 ----- -0.090 RESID 179 (S): -4.709 ----- ----- -0.871 ----- -0.765 RESID 180 (Q): -0.913 ----- ----- 0.340 ----- 0.278 RESID 181 (L): -1.948 ----- ----- -0.116 ----- 0.170 RESID 182 (K): 3.407 ----- ----- 0.596 ----- 0.367 RESID 183 (G): -0.992 ----- ----- -0.488 ----- 0.222 RESID 184 (F): -0.471 ----- ----- -0.383 ----- -0.022 RESID 185 (S): -6.898 ----- ----- -0.834 ----- -0.446 RESID 186 (L): -1.151 ----- ----- 0.255 ----- 0.014 RESID 187 (L): -1.278 ----- ----- 0.374 ----- -0.147 RESID 188 (A): -1.797 ----- ----- -0.395 ----- 0.354 RESID 189 (T): 1.151 ----- ----- -0.270 ----- 0.315 RESID 190 (E): -1.773 ----- ----- -0.352 ----- 0.854 RESID 191 (D): -0.688 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.823 ----- ----- 0.377 ----- 0.344 RESID 193 (E): -3.883 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.703 ----- ----- -0.314 ----- -0.071 RESID 195 (L): -0.846 ----- ----- -0.586 ----- 0.360 RESID 196 (K): -0.333 ----- ----- -0.149 ----- 0.263 RESID 197 (K): -3.677 ----- ----- -0.923 ----- -0.506 RESID 198 (Q): -1.340 ----- ----- 0.034 ----- -0.373 RESID 199 (L): -4.614 ----- ----- -0.720 ----- -0.257 RESID 200 (P): ----- ----- ----- -0.937 ----- ----- RESID 201 (G): -0.075 ----- ----- -1.483 ----- -0.118 RESID 202 (V): -0.008 ----- ----- 0.044 ----- 0.297 RESID 203 (K): 3.505 ----- ----- -0.023 ----- 0.103 RESID 204 (S): 1.914 ----- ----- 0.494 ----- 0.116 RESID 205 (E): -0.960 ----- ----- -0.194 ----- -0.142 RESID 206 (G): 0.891 ----- ----- 0.071 ----- -0.261 RESID 207 (K): -2.654 ----- ----- -0.042 ----- 0.205 RESID 208 (R): -0.633 ----- ----- -1.266 ----- -0.169 RESID 209 (K): -1.202 ----- ----- 0.424 ----- -0.212 RESID 210 (G): 1.021 ----- ----- 0.543 ----- 1.015 RESID 211 (D): -1.805 ----- ----- 0.711 ----- -0.140 RESID 212 (E): -1.047 ----- ----- -1.222 ----- 0.133 RESID 213 (V): 5.774 ----- ----- 0.949 ----- 0.261 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 199 Average Difference: 0.898 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 4 Average Difference: 0.172 +/- 0.106 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 209 Average Difference: 0.375 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 199 Average Difference: -0.051 +/- 0.526 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.172 -1.123 RESID 4 (S): N 117.200 117.200 117.467 -0.267 RESID 4 (S): CA 58.033 58.033 57.681 0.352 RESID 4 (S): H 8.517 8.517 8.007 0.510 RESID 5 (S): N 117.200 117.200 114.991 2.209 RESID 5 (S): CA 57.862 57.862 58.032 -0.170 RESID 5 (S): H 8.360 8.360 8.155 0.205 RESID 6 (D): N 122.367 122.367 119.600 2.767 RESID 6 (D): CA 53.834 53.834 53.717 0.117 RESID 6 (D): H 8.319 8.319 8.640 -0.321 RESID 7 (K): N 120.499 120.499 121.084 -0.585 RESID 7 (K): CA 55.812 55.812 56.775 -0.963 RESID 7 (K): H 8.147 8.147 7.784 0.363 RESID 8 (L): N 123.053 123.053 121.329 1.724 RESID 8 (L): CA 55.461 55.461 55.218 0.243 RESID 8 (L): H 8.763 8.763 8.606 0.157 RESID 9 (Y): N 110.539 110.539 115.949 -5.410 RESID 9 (Y): CA 53.925 53.925 56.212 -2.287 RESID 9 (Y): H 6.704 6.704 7.425 -0.721 RESID 10 (R): N 120.781 120.781 120.498 0.283 RESID 10 (R): CA 54.084 54.084 54.758 -0.674 RESID 10 (R): H 8.290 8.290 8.835 -0.545 RESID 11 (V): N 122.794 122.794 124.652 -1.858 RESID 11 (V): CA 58.094 58.094 59.650 -1.556 RESID 11 (V): H 8.878 8.878 8.783 0.095 RESID 12 (E): N 119.267 119.267 124.222 -4.955 RESID 12 (E): CA 54.241 54.241 54.764 -0.523 RESID 12 (E): H 8.395 8.395 8.375 0.020 RESID 13 (Y): N 118.383 118.383 120.290 -1.907 RESID 13 (Y): CA 56.812 56.812 57.453 -0.641 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.668 -0.482 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.693 2.285 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.278 -0.098 RESID 18 (R): H 8.473 8.473 7.576 0.897 RESID 19 (A): N 123.894 123.894 122.933 0.961 RESID 19 (A): CA 51.704 51.704 52.219 -0.515 RESID 19 (A): H 8.773 8.773 8.070 0.703 RESID 20 (S): N 116.692 116.692 117.964 -1.272 RESID 20 (S): CA 56.681 56.681 56.602 0.079 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.212 0.061 RESID 21 (C): CA 57.694 57.694 59.461 -1.767 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.215 -1.028 RESID 22 (K): CA 55.880 55.880 57.590 -1.710 RESID 22 (K): H 8.556 8.556 8.143 0.413 RESID 23 (K): N 121.212 121.212 119.122 2.090 RESID 23 (K): CA 57.076 57.076 58.046 -0.970 RESID 23 (K): H 8.954 8.954 7.868 1.086 RESID 24 (C): N 116.990 116.990 116.897 0.093 RESID 24 (C): CA 58.788 58.788 57.853 0.935 RESID 24 (C): H 8.159 8.159 8.135 0.024 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.215 0.820 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.484 -1.884 RESID 26 (E): CA 55.136 55.136 56.773 -1.637 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.787 0.533 RESID 27 (S): CA 58.834 58.834 58.788 0.046 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.562 3.033 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.410 1.653 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.012 0.008 RESID 31 (D): CA 57.374 57.374 56.274 1.100 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.697 1.049 RESID 32 (S): CA 58.427 58.427 58.363 0.064 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.553 -2.456 RESID 33 (L): CA 55.794 55.794 55.426 0.368 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.355 -0.748 RESID 35 (M): CA 53.003 53.003 54.402 -1.399 RESID 35 (M): H 8.521 8.521 8.667 -0.146 RESID 36 (A): N 123.494 123.494 122.102 1.392 RESID 36 (A): CA 49.299 49.299 50.096 -0.797 RESID 36 (A): H 9.440 9.440 8.837 0.603 RESID 37 (I): N 116.136 116.136 122.114 -5.978 RESID 37 (I): CA 59.805 59.805 59.673 0.132 RESID 37 (I): H 7.849 7.849 8.071 -0.222 RESID 38 (M): N 125.094 125.094 129.254 -4.160 RESID 38 (M): CA 52.292 52.292 56.088 -3.796 RESID 38 (M): H 8.242 8.242 8.547 -0.305 RESID 39 (V): N 121.400 121.400 120.026 1.374 RESID 39 (V): CA 59.383 59.383 60.111 -0.728 RESID 39 (V): H 8.523 8.523 7.697 0.826 RESID 40 (Q): N 123.935 123.935 126.082 -2.147 RESID 40 (Q): CA 55.578 55.578 56.412 -0.834 RESID 40 (Q): H 8.402 8.402 8.712 -0.310 RESID 42 (P): CA 62.881 62.881 64.859 -1.978 RESID 43 (M): N 116.094 116.094 116.010 0.084 RESID 43 (M): CA 55.596 55.596 55.872 -0.276 RESID 43 (M): H 8.014 8.014 7.802 0.212 RESID 44 (F): N 115.285 115.285 113.829 1.456 RESID 44 (F): CA 54.826 54.826 55.818 -0.992 RESID 44 (F): H 7.038 7.038 7.074 -0.036 RESID 45 (D): N 118.794 118.794 122.930 -4.136 RESID 45 (D): CA 53.162 53.162 55.388 -2.226 RESID 45 (D): H 8.373 8.373 8.597 -0.224 RESID 46 (G): N 110.990 110.990 110.501 0.489 RESID 46 (G): CA 44.234 44.234 44.866 -0.632 RESID 46 (G): H 7.382 7.382 8.120 -0.738 RESID 47 (K): N 116.894 116.894 121.619 -4.725 RESID 47 (K): CA 54.030 54.030 55.322 -1.292 RESID 47 (K): H 8.049 8.049 8.332 -0.283 RESID 48 (V): N 116.436 116.436 124.544 -8.108 RESID 48 (V): CA 56.703 56.703 58.916 -2.213 RESID 48 (V): H 8.920 8.920 8.660 0.260 RESID 49 (P): CA 61.596 61.596 61.371 0.225 RESID 50 (H): N 124.294 124.294 123.077 1.217 RESID 50 (H): CA 53.907 53.907 55.130 -1.223 RESID 50 (H): H 8.678 8.678 7.633 1.045 RESID 51 (W): N 121.479 121.479 124.442 -2.963 RESID 51 (W): CA 57.129 57.129 56.821 0.308 RESID 51 (W): H 8.756 8.756 8.177 0.579 RESID 52 (Y): N 114.163 114.163 115.640 -1.477 RESID 52 (Y): CA 56.066 56.066 57.399 -1.333 RESID 52 (Y): H 9.313 9.313 9.211 0.102 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.154 1.450 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.319 -1.281 RESID 54 (F): CA 63.458 63.458 62.485 0.973 RESID 54 (F): H 8.501 8.501 8.297 0.204 RESID 55 (S): N 108.978 108.978 114.955 -5.977 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.574 -1.835 RESID 56 (C): CA 62.790 62.790 62.265 0.525 RESID 56 (C): H 7.016 7.016 8.302 -1.286 RESID 57 (F): N 117.761 117.761 121.648 -3.887 RESID 57 (F): CA 60.929 60.929 61.631 -0.702 RESID 57 (F): H 8.017 8.017 8.129 -0.112 RESID 58 (W): N 114.702 114.702 114.023 0.679 RESID 58 (W): CA 56.453 56.453 57.968 -1.515 RESID 58 (W): H 6.496 6.496 7.493 -0.997 RESID 59 (K): N 117.393 117.393 117.545 -0.152 RESID 59 (K): CA 56.514 56.514 57.620 -1.106 RESID 59 (K): H 7.539 7.539 7.588 -0.049 RESID 60 (V): N 114.682 114.682 117.650 -2.968 RESID 60 (V): CA 62.105 62.105 62.458 -0.353 RESID 60 (V): H 7.072 7.072 7.314 -0.242 RESID 61 (G): N 105.827 105.827 106.438 -0.611 RESID 61 (G): CA 45.394 45.394 44.709 0.685 RESID 61 (G): H 7.428 7.428 7.317 0.111 RESID 62 (H): N 119.294 119.294 121.570 -2.276 RESID 62 (H): CA 55.540 55.540 55.539 0.001 RESID 62 (H): H 7.560 7.560 7.290 0.270 RESID 63 (S): N 116.800 116.800 116.939 -0.139 RESID 63 (S): CA 57.052 57.052 57.261 -0.209 RESID 63 (S): H 8.374 8.374 8.104 0.270 RESID 64 (I): N 125.724 125.724 122.145 3.579 RESID 64 (I): CA 60.192 60.192 61.359 -1.167 RESID 64 (I): H 8.765 8.765 8.732 0.033 RESID 65 (R): N 126.352 126.352 126.673 -0.321 RESID 65 (R): CA 56.787 56.787 56.951 -0.164 RESID 65 (R): H 8.989 8.989 8.690 0.299 RESID 66 (H): N 115.852 115.852 116.763 -0.911 RESID 66 (H): CA 51.801 51.801 52.728 -0.927 RESID 66 (H): H 8.828 8.828 7.883 0.945 RESID 67 (P): CA 65.218 65.218 65.322 -0.103 RESID 68 (D): N 110.757 110.757 116.357 -5.600 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.352 0.182 RESID 69 (V): N 114.622 114.622 113.396 1.226 RESID 69 (V): CA 62.228 62.228 63.253 -1.025 RESID 69 (V): H 7.165 7.165 7.210 -0.045 RESID 70 (E): N 115.759 115.759 118.391 -2.632 RESID 70 (E): CA 57.436 57.436 57.515 -0.079 RESID 70 (E): H 7.841 7.841 7.822 0.019 RESID 71 (V): N 117.015 117.015 118.892 -1.877 RESID 71 (V): CA 60.245 60.245 61.049 -0.804 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.659 2.773 RESID 72 (D): CA 55.707 55.707 55.204 0.503 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.517 -0.571 RESID 73 (G): CA 44.920 44.920 46.134 -1.214 RESID 73 (G): H 8.675 8.675 8.759 -0.084 RESID 74 (F): N 122.533 122.533 123.157 -0.624 RESID 74 (F): CA 62.193 62.193 61.714 0.479 RESID 74 (F): H 7.634 7.634 7.693 -0.059 RESID 75 (S): N 109.154 109.154 112.692 -3.538 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.843 -0.157 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.922 -1.687 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.746 -0.740 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.434 0.184 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.823 -0.338 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.694 -0.969 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.131 2.145 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.425 -1.373 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.992 2.061 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.481 -2.260 RESID 86 (K): CA 60.312 60.312 60.248 0.064 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.023 -1.501 RESID 87 (K): CA 58.507 58.507 59.658 -1.151 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.671 0.346 RESID 88 (T): CA 66.081 66.081 65.710 0.371 RESID 88 (T): H 7.837 7.837 8.109 -0.272 RESID 89 (A): N 123.210 123.210 121.400 1.810 RESID 89 (A): CA 54.197 54.197 54.310 -0.113 RESID 89 (A): H 7.830 7.830 7.631 0.199 RESID 90 (E): N 116.765 116.765 119.144 -2.379 RESID 90 (E): CA 57.866 57.866 58.257 -0.390 RESID 90 (E): H 7.712 7.712 7.494 0.218 RESID 91 (A): N 120.568 120.568 120.932 -0.364 RESID 91 (A): CA 52.512 52.512 52.576 -0.064 RESID 91 (A): H 7.473 7.473 7.683 -0.210 RESID 92 (G): N 106.372 106.372 107.812 -1.440 RESID 92 (G): CA 45.200 45.200 45.106 0.094 RESID 92 (G): H 7.896 7.896 8.648 -0.752 RESID 93 (G): N 106.355 106.355 107.815 -1.460 RESID 93 (G): CA 44.404 44.404 43.932 0.472 RESID 93 (G): H 7.772 7.772 7.644 0.128 RESID 94 (V): N 118.147 118.147 121.559 -3.412 RESID 94 (V): CA 61.921 61.921 63.528 -1.607 RESID 94 (V): H 7.838 7.838 8.528 -0.690 RESID 95 (T): N 116.905 116.905 115.192 1.713 RESID 95 (T): CA 61.544 61.544 63.193 -1.649 RESID 95 (T): H 8.147 8.147 8.000 0.147 RESID 96 (G): N 110.815 110.815 109.270 1.545 RESID 96 (G): CA 44.858 44.858 44.545 0.313 RESID 96 (G): H 8.318 8.318 7.824 0.494 RESID 97 (K): N 120.781 120.781 121.195 -0.414 RESID 97 (K): CA 55.966 55.966 56.769 -0.803 RESID 97 (K): H 8.245 8.245 8.680 -0.435 RESID 98 (G): N 109.911 109.911 108.408 1.503 RESID 98 (G): CA 45.016 45.016 44.697 0.319 RESID 98 (G): H 8.485 8.485 7.919 0.566 RESID 99 (Q): N 119.745 119.745 123.984 -4.239 RESID 99 (Q): CA 55.478 55.478 55.110 0.368 RESID 99 (Q): H 8.291 8.291 8.516 -0.225 RESID 100 (D): N 120.767 120.767 123.315 -2.548 RESID 100 (D): CA 54.258 54.258 55.163 -0.905 RESID 100 (D): H 8.372 8.372 8.498 -0.126 RESID 101 (G): N 108.642 108.642 106.088 2.554 RESID 101 (G): CA 45.087 45.087 44.853 0.234 RESID 101 (G): H 8.273 8.273 7.998 0.275 RESID 102 (I): N 119.653 119.653 121.038 -1.385 RESID 102 (I): CA 61.114 61.114 61.385 -0.271 RESID 102 (I): H 7.990 7.990 8.121 -0.131 RESID 103 (G): N 112.288 112.288 108.819 3.469 RESID 103 (G): CA 44.990 44.990 44.335 0.655 RESID 103 (G): H 8.517 8.517 7.895 0.622 RESID 104 (S): N 115.552 115.552 116.350 -0.798 RESID 104 (S): CA 58.120 58.120 57.964 0.156 RESID 104 (S): H 8.163 8.163 8.420 -0.257 RESID 105 (K): N 122.601 122.601 122.054 0.547 RESID 105 (K): CA 56.058 56.058 56.116 -0.058 RESID 105 (K): H 8.337 8.337 8.312 0.025 RESID 106 (A): N 124.219 124.219 122.882 1.337 RESID 106 (A): CA 52.213 52.213 53.175 -0.962 RESID 106 (A): H 8.153 8.153 8.320 -0.167 RESID 107 (E): N 119.472 119.472 124.347 -4.875 RESID 107 (E): CA 55.794 55.794 57.089 -1.295 RESID 107 (E): H 8.239 8.239 8.880 -0.641 RESID 108 (K): N 123.677 123.677 117.179 6.498 RESID 108 (K): CA 56.383 56.383 55.873 0.510 RESID 108 (K): H 8.605 8.605 8.191 0.414 RESID 109 (T): N 115.958 115.958 117.324 -1.366 RESID 109 (T): CA 62.041 62.041 63.371 -1.330 RESID 109 (T): H 8.021 8.021 7.644 0.377 RESID 110 (L): N 127.056 127.056 126.616 0.440 RESID 110 (L): CA 54.258 54.258 54.921 -0.663 RESID 110 (L): H 8.920 8.920 8.436 0.484 RESID 111 (G): N 106.863 106.863 107.848 -0.985 RESID 111 (G): CA 45.622 45.622 45.623 -0.001 RESID 111 (G): H 8.418 8.418 8.670 -0.252 RESID 112 (D): N 115.365 115.365 118.188 -2.823 RESID 112 (D): CA 53.565 53.565 53.897 -0.332 RESID 112 (D): H 8.680 8.680 8.222 0.458 RESID 113 (F): N 115.749 115.749 118.374 -2.625 RESID 113 (F): CA 56.112 56.112 56.420 -0.308 RESID 113 (F): H 7.232 7.232 7.569 -0.337 RESID 114 (A): N 123.603 123.603 124.682 -1.079 RESID 114 (A): CA 50.537 50.537 50.420 0.117 RESID 114 (A): H 8.392 8.392 8.807 -0.415 RESID 115 (A): N 118.473 118.473 122.508 -4.035 RESID 115 (A): CA 50.203 50.203 50.764 -0.562 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.081 -6.234 RESID 116 (E): CA 54.311 54.311 54.909 -0.598 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.151 -2.852 RESID 117 (Y): CA 57.752 57.752 58.100 -0.348 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.341 -1.755 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.701 0.589 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.591 -4.597 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.901 -0.290 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.735 3.659 RESID 124 (T): CA 61.652 61.652 61.799 -0.147 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.574 -0.072 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.557 -0.225 RESID 126 (K): N 128.394 128.394 127.612 0.782 RESID 126 (K): CA 55.136 55.136 56.492 -1.356 RESID 126 (K): H 8.638 8.638 8.003 0.635 RESID 127 (G): N 111.594 111.594 107.452 4.142 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.660 1.494 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.438 -0.142 RESID 129 (M): CA 56.505 56.505 56.611 -0.106 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.745 -3.273 RESID 131 (K): CA 56.014 56.014 56.892 -0.878 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.677 -2.436 RESID 132 (I): CA 60.376 60.376 60.899 -0.523 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.185 1.745 RESID 133 (E): CA 56.198 56.198 55.122 1.076 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.437 -1.226 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.041 -1.338 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.581 -3.111 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.777 -0.162 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.586 3.180 RESID 140 (S): CA 54.504 54.504 57.171 -2.667 RESID 140 (S): H 9.278 9.278 8.728 0.550 RESID 141 (K): N 118.714 118.714 124.574 -5.860 RESID 141 (K): CA 54.680 54.680 54.383 0.297 RESID 141 (K): H 7.840 7.840 8.095 -0.255 RESID 142 (K): N 126.494 126.494 125.999 0.495 RESID 142 (K): CA 54.522 54.522 57.669 -3.147 RESID 142 (K): H 8.063 8.063 8.101 -0.038 RESID 143 (M): N 119.894 119.894 122.551 -2.657 RESID 143 (M): CA 54.675 54.675 53.864 0.812 RESID 143 (M): H 8.804 8.804 8.640 0.164 RESID 144 (V): N 122.028 122.028 122.049 -0.021 RESID 144 (V): CA 61.645 61.645 61.130 0.515 RESID 144 (V): H 8.193 8.193 8.548 -0.355 RESID 145 (D): N 131.694 131.694 126.434 5.260 RESID 145 (D): CA 50.326 50.326 50.466 -0.140 RESID 145 (D): H 9.811 9.811 8.559 1.252 RESID 146 (P): HA 4.108 4.108 4.297 -0.189 RESID 146 (P): CA 64.107 64.107 64.016 0.091 RESID 147 (E): N 115.294 115.294 118.033 -2.739 RESID 147 (E): CA 56.541 56.541 57.008 -0.467 RESID 147 (E): H 8.320 8.320 7.932 0.388 RESID 148 (K): N 117.929 117.929 119.271 -1.342 RESID 148 (K): CA 53.097 53.097 53.388 -0.291 RESID 148 (K): H 7.660 7.660 7.396 0.264 RESID 149 (P): HA 4.233 4.233 4.328 -0.095 RESID 149 (P): CA 64.886 64.886 64.650 0.236 RESID 150 (Q): N 119.531 119.531 116.356 3.175 RESID 150 (Q): CA 56.883 56.883 57.496 -0.613 RESID 150 (Q): H 9.378 9.378 8.421 0.957 RESID 151 (L): N 117.441 117.441 117.970 -0.529 RESID 151 (L): CA 54.333 54.333 56.315 -1.982 RESID 151 (L): H 7.142 7.142 7.427 -0.285 RESID 152 (G): N 103.991 103.991 104.534 -0.543 RESID 152 (G): CA 44.272 44.272 44.604 -0.332 RESID 152 (G): H 7.441 7.441 7.340 0.101 RESID 153 (M): N 120.094 120.094 122.964 -2.870 RESID 153 (M): CA 55.456 55.456 55.898 -0.442 RESID 153 (M): H 8.224 8.224 8.288 -0.064 RESID 154 (I): N 121.419 121.419 120.338 1.081 RESID 154 (I): CA 58.867 58.867 59.279 -0.412 RESID 154 (I): H 8.168 8.168 8.561 -0.393 RESID 155 (D): N 118.739 118.739 125.864 -7.125 RESID 155 (D): CA 55.803 55.803 54.626 1.177 RESID 155 (D): H 7.966 7.966 8.591 -0.625 RESID 156 (R): N 123.603 123.603 124.246 -0.643 RESID 156 (R): CA 54.689 54.689 55.030 -0.341 RESID 156 (R): H 7.803 7.803 8.133 -0.330 RESID 157 (W): N 122.394 122.394 125.918 -3.524 RESID 157 (W): CA 56.769 56.769 56.444 0.325 RESID 157 (W): H 8.527 8.527 8.242 0.285 RESID 158 (Y): N 114.400 114.400 114.341 0.059 RESID 158 (Y): CA 56.389 56.389 57.874 -1.485 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.418 -0.815 RESID 159 (H): CA 57.330 57.330 55.440 1.890 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.636 0.571 RESID 162 (C): CA 62.166 62.166 62.303 -0.137 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.013 2.822 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.588 -3.730 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.729 -1.256 RESID 165 (K): CA 58.727 58.727 59.315 -0.588 RESID 165 (K): H 7.511 7.511 7.965 -0.454 RESID 166 (N): N 115.649 115.649 115.711 -0.062 RESID 166 (N): CA 52.635 52.635 52.679 -0.044 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.088 -0.943 RESID 167 (R): CA 60.481 60.481 60.123 0.358 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.556 -0.132 RESID 169 (E): N 122.739 122.739 120.633 2.106 RESID 169 (E): CA 58.892 58.892 58.620 0.272 RESID 169 (E): H 8.395 8.395 8.465 -0.070 RESID 170 (L): N 115.955 115.955 115.953 0.002 RESID 170 (L): CA 54.925 54.925 54.894 0.031 RESID 170 (L): H 7.761 7.761 7.764 -0.003 RESID 171 (G): N 106.618 106.618 106.394 0.224 RESID 171 (G): CA 45.188 45.188 45.522 -0.334 RESID 171 (G): H 7.734 7.734 7.716 0.018 RESID 172 (F): N 123.738 123.738 121.312 2.426 RESID 172 (F): CA 57.734 57.734 56.066 1.667 RESID 172 (F): H 8.125 8.125 8.188 -0.063 RESID 173 (R): N 126.794 126.794 125.238 1.556 RESID 173 (R): CA 55.154 55.154 56.000 -0.846 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.241 -0.078 RESID 175 (E): N 112.619 112.619 117.129 -4.510 RESID 175 (E): CA 56.944 56.944 57.049 -0.105 RESID 175 (E): H 8.966 8.966 8.618 0.348 RESID 176 (Y): N 122.386 122.386 119.277 3.109 RESID 176 (Y): CA 52.993 52.993 58.723 -5.730 RESID 176 (Y): H 7.514 7.514 7.062 0.452 RESID 177 (S): N 112.252 112.252 116.607 -4.355 RESID 177 (S): CA 55.415 55.415 56.042 -0.627 RESID 177 (S): H 8.126 8.126 9.632 -1.506 RESID 178 (A): N 121.897 121.897 124.348 -2.451 RESID 178 (A): CA 53.959 53.959 55.365 -1.406 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.313 -4.950 RESID 179 (S): CA 58.892 58.892 59.911 -1.020 RESID 179 (S): H 7.450 7.450 8.212 -0.762 RESID 180 (Q): N 118.340 118.340 119.229 -0.889 RESID 180 (Q): CA 55.953 55.953 55.496 0.457 RESID 180 (Q): H 7.598 7.598 7.318 0.280 RESID 181 (L): N 119.508 119.508 121.394 -1.886 RESID 181 (L): CA 55.136 55.136 55.241 -0.105 RESID 181 (L): H 7.652 7.652 7.483 0.169 RESID 182 (K): N 128.519 128.519 125.116 3.403 RESID 182 (K): CA 58.640 58.640 58.046 0.594 RESID 182 (K): H 9.088 9.088 8.683 0.405 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.541 -6.888 RESID 185 (S): CA 60.578 60.578 61.409 -0.831 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.988 -1.150 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.083 -1.284 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.053 -1.801 RESID 188 (A): CA 51.748 51.748 52.147 -0.398 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.791 1.148 RESID 189 (T): CA 67.109 67.109 67.381 -0.272 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.583 -2.098 RESID 190 (E): CA 59.648 59.648 60.249 -0.602 RESID 190 (E): H 9.627 9.627 8.768 0.859 RESID 191 (D): N 118.581 118.581 119.273 -0.692 RESID 191 (D): CA 57.005 57.005 57.303 -0.298 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.785 -3.985 RESID 193 (E): CA 58.510 58.510 59.499 -0.989 RESID 193 (E): H 8.218 8.218 8.195 0.023 RESID 194 (A): N 121.240 121.240 121.939 -0.699 RESID 194 (A): CA 54.811 54.811 55.132 -0.321 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.846 -0.592 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.260 -0.341 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 118.985 -3.687 RESID 197 (K): CA 58.085 58.085 59.011 -0.926 RESID 197 (K): H 7.322 7.322 7.831 -0.509 RESID 198 (Q): N 115.826 115.826 117.178 -1.352 RESID 198 (Q): CA 57.281 57.281 57.253 0.028 RESID 198 (Q): H 7.315 7.315 7.692 -0.377 RESID 199 (L): N 117.828 117.828 122.465 -4.637 RESID 199 (L): CA 51.380 51.380 52.099 -0.719 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 63.653 -0.126 RESID 201 (G): N 108.409 108.409 106.454 1.955 RESID 201 (G): CA 44.297 44.297 45.649 -1.352 RESID 201 (G): H 8.370 8.370 7.939 0.431 RESID 202 (V): N 120.044 120.044 121.234 -1.190 RESID 202 (V): CA 61.298 61.298 63.581 -2.283 RESID 202 (V): H 8.050 8.050 8.378 -0.328 RESID 203 (K): N 124.891 124.891 121.640 3.251 RESID 203 (K): CA 55.636 55.636 55.427 0.209 RESID 203 (K): H 8.350 8.350 8.263 0.087 RESID 204 (S): N 117.895 117.895 119.085 -1.190 RESID 204 (S): CA 57.849 57.849 57.847 0.002 RESID 204 (S): H 8.375 8.375 8.190 0.185 RESID 205 (E): N 123.136 123.136 120.293 2.843 RESID 205 (E): CA 56.237 56.237 56.323 -0.086 RESID 205 (E): H 8.516 8.516 8.655 -0.139 RESID 206 (G): N 109.546 109.546 108.615 0.931 RESID 206 (G): CA 44.867 44.867 44.965 -0.098 RESID 206 (G): H 8.378 8.378 7.938 0.440 RESID 207 (K): N 120.795 120.795 118.211 2.584 RESID 207 (K): CA 55.675 55.675 56.136 -0.461 RESID 207 (K): H 8.120 8.120 8.234 -0.114 RESID 208 (R): N 122.719 122.719 124.767 -2.048 RESID 208 (R): CA 55.610 55.610 55.870 -0.260 RESID 208 (R): H 8.403 8.403 8.320 0.083 RESID 209 (K): N 122.771 122.771 124.156 -1.385 RESID 209 (K): CA 56.294 56.294 56.096 0.198 RESID 209 (K): H 8.344 8.344 8.508 -0.164 RESID 210 (G): N 110.488 110.488 109.297 1.191 RESID 210 (G): CA 45.060 45.060 45.327 -0.267 RESID 210 (G): H 8.587 8.587 8.550 0.037 RESID 211 (D): N 120.011 120.011 121.356 -1.345 RESID 211 (D): CA 53.933 53.933 54.481 -0.548 RESID 211 (D): H 8.192 8.192 8.275 -0.083 RESID 212 (E): N 120.328 120.328 125.777 -5.449 RESID 212 (E): CA 56.435 56.435 57.297 -0.862 RESID 212 (E): H 8.386 8.386 8.456 -0.070 RESID 213 (V): N 119.504 119.504 117.868 1.636 RESID 213 (V): CA 61.539 61.539 60.596 0.943 RESID 213 (V): H 8.070 8.070 7.818 0.252 N HA C CA CB H RESID 4 (S): -0.267 ----- ----- 0.352 ----- 0.510 RESID 5 (S): 2.209 ----- ----- -0.170 ----- 0.205 RESID 6 (D): 2.767 ----- ----- 0.117 ----- -0.321 RESID 7 (K): -0.585 ----- ----- -0.963 ----- 0.363 RESID 8 (L): 1.724 ----- ----- 0.243 ----- 0.157 RESID 9 (Y): -5.410 ----- ----- -2.287 ----- -0.721 RESID 10 (R): 0.283 ----- ----- -0.674 ----- -0.545 RESID 11 (V): -1.858 ----- ----- -1.556 ----- 0.095 RESID 12 (E): -4.955 ----- ----- -0.523 ----- 0.020 RESID 13 (Y): -1.907 ----- ----- -0.641 ----- -0.563 RESID 14 (A): -1.771 ----- ----- 0.870 ----- 0.643 RESID 15 (K): -1.797 ----- ----- -0.482 ----- -1.952 RESID 16 (S): 3.787 ----- ----- 0.036 ----- 0.311 RESID 17 (G): 2.285 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.098 ----- 0.897 RESID 19 (A): 0.961 ----- ----- -0.515 ----- 0.703 RESID 20 (S): -1.272 ----- ----- 0.079 ----- 0.289 RESID 21 (C): 0.061 ----- ----- -1.767 ----- -0.676 RESID 22 (K): -1.028 ----- ----- -1.710 ----- 0.413 RESID 23 (K): 2.090 ----- ----- -0.970 ----- 1.086 RESID 24 (C): 0.093 ----- ----- 0.935 ----- 0.024 RESID 25 (S): 2.140 ----- ----- 0.820 ----- -0.178 RESID 26 (E): -1.884 ----- ----- -1.637 ----- 0.695 RESID 27 (S): 0.533 ----- ----- 0.046 ----- 0.059 RESID 28 (I): 3.033 ----- ----- -0.495 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.653 ----- ----- -0.188 ----- 0.422 RESID 31 (D): 0.008 ----- ----- 1.100 ----- 0.214 RESID 32 (S): 1.049 ----- ----- 0.064 ----- 0.134 RESID 33 (L): -2.456 ----- ----- 0.368 ----- 0.095 RESID 34 (R): 0.122 ----- ----- -0.595 ----- 0.482 RESID 35 (M): -0.748 ----- ----- -1.399 ----- -0.146 RESID 36 (A): 1.392 ----- ----- -0.797 ----- 0.603 RESID 37 (I): -5.978 ----- ----- 0.132 ----- -0.222 RESID 38 (M): -4.160 ----- ----- -3.796 ----- -0.305 RESID 39 (V): 1.374 ----- ----- -0.728 ----- 0.826 RESID 40 (Q): -2.147 ----- ----- -0.834 ----- -0.310 RESID 42 (P): ----- ----- ----- -1.978 ----- ----- RESID 43 (M): 0.084 ----- ----- -0.276 ----- 0.212 RESID 44 (F): 1.456 ----- ----- -0.992 ----- -0.036 RESID 45 (D): -4.136 ----- ----- -2.226 ----- -0.224 RESID 46 (G): 0.489 ----- ----- -0.632 ----- -0.738 RESID 47 (K): -4.725 ----- ----- -1.292 ----- -0.283 RESID 48 (V): -8.108 ----- ----- -2.213 ----- 0.260 RESID 49 (P): ----- ----- ----- 0.225 ----- ----- RESID 50 (H): 1.217 ----- ----- -1.223 ----- 1.045 RESID 51 (W): -2.963 ----- ----- 0.308 ----- 0.579 RESID 52 (Y): -1.477 ----- ----- -1.333 ----- 0.102 RESID 53 (H): -1.940 ----- ----- 1.450 ----- 0.421 RESID 54 (F): -1.281 ----- ----- 0.973 ----- 0.204 RESID 55 (S): -5.977 ----- ----- -0.462 ----- 0.519 RESID 56 (C): -1.835 ----- ----- 0.525 ----- -1.286 RESID 57 (F): -3.887 ----- ----- -0.702 ----- -0.112 RESID 58 (W): 0.679 ----- ----- -1.515 ----- -0.997 RESID 59 (K): -0.152 ----- ----- -1.106 ----- -0.049 RESID 60 (V): -2.968 ----- ----- -0.353 ----- -0.242 RESID 61 (G): -0.611 ----- ----- 0.685 ----- 0.111 RESID 62 (H): -2.276 ----- ----- 0.001 ----- 0.270 RESID 63 (S): -0.139 ----- ----- -0.209 ----- 0.270 RESID 64 (I): 3.579 ----- ----- -1.167 ----- 0.033 RESID 65 (R): -0.321 ----- ----- -0.164 ----- 0.299 RESID 66 (H): -0.911 ----- ----- -0.927 ----- 0.945 RESID 67 (P): ----- ----- ----- -0.103 ----- ----- RESID 68 (D): -5.600 ----- ----- -1.405 ----- 0.182 RESID 69 (V): 1.226 ----- ----- -1.025 ----- -0.045 RESID 70 (E): -2.632 ----- ----- -0.079 ----- 0.019 RESID 71 (V): -1.877 ----- ----- -0.804 ----- -0.100 RESID 72 (D): 2.773 ----- ----- 0.503 ----- 0.065 RESID 73 (G): -0.571 ----- ----- -1.214 ----- -0.084 RESID 74 (F): -0.624 ----- ----- 0.479 ----- -0.059 RESID 75 (S): -3.538 ----- ----- -0.484 ----- -0.157 RESID 76 (E): -1.137 ----- ----- -0.313 ----- -0.127 RESID 77 (L): -1.687 ----- ----- -0.928 ----- -0.226 RESID 78 (R): -0.740 ----- ----- 0.358 ----- 0.184 RESID 79 (W): -0.157 ----- ----- 0.765 ----- 0.048 RESID 80 (D): -0.338 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.969 ----- ----- -0.321 ----- -0.488 RESID 82 (Q): 2.145 ----- ----- 0.447 ----- 0.366 RESID 83 (Q): -3.901 ----- ----- -0.547 ----- -0.089 RESID 84 (K): -1.373 ----- ----- -0.718 ----- -0.545 RESID 85 (V): 2.061 ----- ----- -0.602 ----- 0.286 RESID 86 (K): -2.260 ----- ----- 0.064 ----- 0.248 RESID 87 (K): -1.501 ----- ----- -1.151 ----- 0.348 RESID 88 (T): 0.346 ----- ----- 0.371 ----- -0.272 RESID 89 (A): 1.810 ----- ----- -0.113 ----- 0.199 RESID 90 (E): -2.379 ----- ----- -0.390 ----- 0.218 RESID 91 (A): -0.364 ----- ----- -0.064 ----- -0.210 RESID 92 (G): -1.440 ----- ----- 0.094 ----- -0.752 RESID 93 (G): -1.460 ----- ----- 0.472 ----- 0.128 RESID 94 (V): -3.412 ----- ----- -1.607 ----- -0.690 RESID 95 (T): 1.713 ----- ----- -1.649 ----- 0.147 RESID 96 (G): 1.545 ----- ----- 0.313 ----- 0.494 RESID 97 (K): -0.414 ----- ----- -0.803 ----- -0.435 RESID 98 (G): 1.503 ----- ----- 0.319 ----- 0.566 RESID 99 (Q): -4.239 ----- ----- 0.368 ----- -0.225 RESID 100 (D): -2.548 ----- ----- -0.905 ----- -0.126 RESID 101 (G): 2.554 ----- ----- 0.234 ----- 0.275 RESID 102 (I): -1.385 ----- ----- -0.271 ----- -0.131 RESID 103 (G): 3.469 ----- ----- 0.655 ----- 0.622 RESID 104 (S): -0.798 ----- ----- 0.156 ----- -0.257 RESID 105 (K): 0.547 ----- ----- -0.058 ----- 0.025 RESID 106 (A): 1.337 ----- ----- -0.962 ----- -0.167 RESID 107 (E): -4.875 ----- ----- -1.295 ----- -0.641 RESID 108 (K): 6.498 ----- ----- 0.510 ----- 0.414 RESID 109 (T): -1.366 ----- ----- -1.330 ----- 0.377 RESID 110 (L): 0.440 ----- ----- -0.663 ----- 0.484 RESID 111 (G): -0.985 ----- ----- -0.001 ----- -0.252 RESID 112 (D): -2.823 ----- ----- -0.332 ----- 0.458 RESID 113 (F): -2.625 ----- ----- -0.308 ----- -0.337 RESID 114 (A): -1.079 ----- ----- 0.117 ----- -0.415 RESID 115 (A): -4.035 ----- ----- -0.562 ----- 0.077 RESID 116 (E): -6.234 ----- ----- -0.598 ----- 0.348 RESID 117 (Y): -2.852 ----- ----- -0.348 ----- -0.507 RESID 118 (A): -1.755 ----- ----- 0.580 ----- 0.589 RESID 119 (K): -2.285 ----- ----- -0.505 ----- -1.988 RESID 120 (S): 3.883 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.597 ----- ----- 0.154 ----- 1.113 RESID 123 (S): 3.778 ----- ----- -0.290 ----- 1.758 RESID 124 (T): 3.659 ----- ----- -0.147 ----- 0.791 RESID 125 (C): -0.072 ----- ----- -1.393 ----- -0.225 RESID 126 (K): 0.782 ----- ----- -1.356 ----- 0.635 RESID 127 (G): 4.142 ----- ----- -0.487 ----- 1.494 RESID 128 (C): 2.057 ----- ----- 0.772 ----- 0.410 RESID 129 (M): -0.142 ----- ----- -0.106 ----- -0.076 RESID 130 (E): -0.920 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.273 ----- ----- -0.878 ----- 0.011 RESID 132 (I): -2.436 ----- ----- -0.523 ----- 0.149 RESID 133 (E): 1.745 ----- ----- 1.076 ----- 0.158 RESID 134 (K): -1.226 ----- ----- -0.131 ----- -0.324 RESID 135 (G): -1.338 ----- ----- -0.015 ----- 0.009 RESID 136 (Q): -2.685 ----- ----- -1.714 ----- -0.193 RESID 137 (V): -0.452 ----- ----- 0.487 ----- 0.123 RESID 138 (R): -3.111 ----- ----- -0.991 ----- 0.374 RESID 139 (L): -0.162 ----- ----- -0.722 ----- 0.177 RESID 140 (S): 3.180 ----- ----- -2.667 ----- 0.550 RESID 141 (K): -5.860 ----- ----- 0.297 ----- -0.255 RESID 142 (K): 0.495 ----- ----- -3.147 ----- -0.038 RESID 143 (M): -2.657 ----- ----- 0.812 ----- 0.164 RESID 144 (V): -0.021 ----- ----- 0.515 ----- -0.355 RESID 145 (D): 5.260 ----- ----- -0.140 ----- 1.252 RESID 146 (P): ----- -0.189 ----- 0.091 ----- ----- RESID 147 (E): -2.739 ----- ----- -0.467 ----- 0.388 RESID 148 (K): -1.342 ----- ----- -0.291 ----- 0.264 RESID 149 (P): ----- -0.095 ----- 0.236 ----- ----- RESID 150 (Q): 3.175 ----- ----- -0.613 ----- 0.957 RESID 151 (L): -0.529 ----- ----- -1.982 ----- -0.285 RESID 152 (G): -0.543 ----- ----- -0.332 ----- 0.101 RESID 153 (M): -2.870 ----- ----- -0.442 ----- -0.064 RESID 154 (I): 1.081 ----- ----- -0.412 ----- -0.393 RESID 155 (D): -7.125 ----- ----- 1.177 ----- -0.625 RESID 156 (R): -0.643 ----- ----- -0.341 ----- -0.330 RESID 157 (W): -3.524 ----- ----- 0.325 ----- 0.285 RESID 158 (Y): 0.059 ----- ----- -1.485 ----- 0.655 RESID 159 (H): -0.815 ----- ----- 1.890 ----- 1.264 RESID 160 (P): ----- -0.102 ----- 1.408 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.622 ----- 0.593 RESID 162 (C): 0.571 ----- ----- -0.137 ----- -1.033 RESID 163 (F): 2.822 ----- ----- -0.930 ----- 0.018 RESID 164 (V): -3.730 ----- ----- 0.070 ----- -0.127 RESID 165 (K): -1.256 ----- ----- -0.588 ----- -0.454 RESID 166 (N): -0.062 ----- ----- -0.044 ----- -0.247 RESID 167 (R): -0.943 ----- ----- 0.358 ----- -0.390 RESID 168 (E): -1.013 ----- ----- -0.399 ----- -0.132 RESID 169 (E): 2.106 ----- ----- 0.272 ----- -0.070 RESID 170 (L): 0.002 ----- ----- 0.031 ----- -0.003 RESID 171 (G): 0.224 ----- ----- -0.334 ----- 0.018 RESID 172 (F): 2.426 ----- ----- 1.667 ----- -0.063 RESID 173 (R): 1.556 ----- ----- -0.846 ----- -1.654 RESID 174 (P): ----- -0.332 ----- -0.078 ----- ----- RESID 175 (E): -4.510 ----- ----- -0.105 ----- 0.348 RESID 176 (Y): 3.109 ----- ----- -5.730 ----- 0.452 RESID 177 (S): -4.355 ----- ----- -0.627 ----- -1.506 RESID 178 (A): -2.451 ----- ----- -1.406 ----- -0.093 RESID 179 (S): -4.950 ----- ----- -1.020 ----- -0.762 RESID 180 (Q): -0.889 ----- ----- 0.457 ----- 0.280 RESID 181 (L): -1.886 ----- ----- -0.105 ----- 0.169 RESID 182 (K): 3.403 ----- ----- 0.594 ----- 0.405 RESID 183 (G): -0.995 ----- ----- -0.486 ----- 0.222 RESID 184 (F): -0.477 ----- ----- -0.376 ----- -0.020 RESID 185 (S): -6.888 ----- ----- -0.831 ----- -0.447 RESID 186 (L): -1.150 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.284 ----- ----- 0.374 ----- -0.150 RESID 188 (A): -1.801 ----- ----- -0.398 ----- 0.346 RESID 189 (T): 1.148 ----- ----- -0.272 ----- 0.314 RESID 190 (E): -2.098 ----- ----- -0.602 ----- 0.859 RESID 191 (D): -0.692 ----- ----- -0.298 ----- -0.636 RESID 192 (K): 0.823 ----- ----- 0.373 ----- 0.343 RESID 193 (E): -3.985 ----- ----- -0.989 ----- 0.023 RESID 194 (A): -0.699 ----- ----- -0.321 ----- -0.074 RESID 195 (L): -0.842 ----- ----- -0.592 ----- 0.359 RESID 196 (K): -0.341 ----- ----- -0.153 ----- 0.260 RESID 197 (K): -3.687 ----- ----- -0.926 ----- -0.509 RESID 198 (Q): -1.352 ----- ----- 0.028 ----- -0.377 RESID 199 (L): -4.637 ----- ----- -0.719 ----- -0.264 RESID 200 (P): ----- ----- ----- -0.126 ----- ----- RESID 201 (G): 1.955 ----- ----- -1.352 ----- 0.431 RESID 202 (V): -1.190 ----- ----- -2.283 ----- -0.328 RESID 203 (K): 3.251 ----- ----- 0.209 ----- 0.087 RESID 204 (S): -1.190 ----- ----- 0.002 ----- 0.185 RESID 205 (E): 2.843 ----- ----- -0.086 ----- -0.139 RESID 206 (G): 0.931 ----- ----- -0.098 ----- 0.440 RESID 207 (K): 2.584 ----- ----- -0.461 ----- -0.114 RESID 208 (R): -2.048 ----- ----- -0.260 ----- 0.083 RESID 209 (K): -1.385 ----- ----- 0.198 ----- -0.164 RESID 210 (G): 1.191 ----- ----- -0.267 ----- 0.037 RESID 211 (D): -1.345 ----- ----- -0.548 ----- -0.083 RESID 212 (E): -5.449 ----- ----- -0.862 ----- -0.070 RESID 213 (V): 1.636 ----- ----- 0.943 ----- 0.252 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 199 Average Difference: 0.794 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 4 Average Difference: 0.180 +/- 0.110 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 209 Average Difference: 0.397 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.051 +/- 0.524 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.619 -0.570 RESID 4 (S): N 117.200 117.200 116.508 0.692 RESID 4 (S): CA 58.033 58.033 58.507 -0.474 RESID 4 (S): H 8.517 8.517 8.397 0.120 RESID 5 (S): N 117.200 117.200 118.140 -0.940 RESID 5 (S): CA 57.862 57.862 58.555 -0.693 RESID 5 (S): H 8.360 8.360 8.689 -0.329 RESID 6 (D): N 122.367 122.367 119.632 2.735 RESID 6 (D): CA 53.834 53.834 53.785 0.049 RESID 6 (D): H 8.319 8.319 8.073 0.246 RESID 7 (K): N 120.499 120.499 119.814 0.685 RESID 7 (K): CA 55.812 55.812 56.316 -0.504 RESID 7 (K): H 8.147 8.147 7.767 0.380 RESID 8 (L): N 123.053 123.053 121.839 1.214 RESID 8 (L): CA 55.461 55.461 54.814 0.647 RESID 8 (L): H 8.763 8.763 8.712 0.051 RESID 9 (Y): N 110.539 110.539 116.127 -5.588 RESID 9 (Y): CA 53.925 53.925 56.099 -2.174 RESID 9 (Y): H 6.704 6.704 7.501 -0.797 RESID 10 (R): N 120.781 120.781 120.515 0.266 RESID 10 (R): CA 54.084 54.084 54.751 -0.667 RESID 10 (R): H 8.290 8.290 8.831 -0.541 RESID 11 (V): N 122.794 122.794 124.655 -1.861 RESID 11 (V): CA 58.094 58.094 59.633 -1.539 RESID 11 (V): H 8.878 8.878 8.770 0.108 RESID 12 (E): N 119.267 119.267 124.214 -4.947 RESID 12 (E): CA 54.241 54.241 54.751 -0.510 RESID 12 (E): H 8.395 8.395 8.359 0.036 RESID 13 (Y): N 118.383 118.383 120.269 -1.886 RESID 13 (Y): CA 56.812 56.812 57.442 -0.630 RESID 13 (Y): H 7.798 7.798 8.353 -0.555 RESID 14 (A): N 125.582 125.582 127.347 -1.765 RESID 14 (A): CA 53.921 53.921 53.045 0.876 RESID 14 (A): H 9.433 9.433 8.782 0.651 RESID 15 (K): N 121.794 121.794 123.584 -1.790 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.597 -1.946 RESID 16 (S): N 112.794 112.794 109.005 3.789 RESID 16 (S): CA 56.576 56.576 56.534 0.042 RESID 16 (S): H 7.692 7.692 7.376 0.316 RESID 17 (G): N 108.978 108.978 106.681 2.297 RESID 17 (G): CA 45.130 45.130 45.015 0.115 RESID 17 (G): H 9.094 9.094 8.664 0.430 RESID 18 (R): N 115.194 115.194 119.855 -4.661 RESID 18 (R): CA 56.180 56.180 56.277 -0.097 RESID 18 (R): H 8.473 8.473 7.568 0.905 RESID 19 (A): N 123.894 123.894 122.930 0.964 RESID 19 (A): CA 51.704 51.704 52.209 -0.505 RESID 19 (A): H 8.773 8.773 8.061 0.712 RESID 20 (S): N 116.692 116.692 117.964 -1.272 RESID 20 (S): CA 56.681 56.681 56.594 0.087 RESID 20 (S): H 8.589 8.589 8.292 0.297 RESID 21 (C): N 125.273 125.273 125.187 0.086 RESID 21 (C): CA 57.694 57.694 59.453 -1.759 RESID 21 (C): H 8.043 8.043 8.712 -0.669 RESID 22 (K): N 128.187 128.187 129.201 -1.014 RESID 22 (K): CA 55.880 55.880 57.578 -1.698 RESID 22 (K): H 8.556 8.556 8.131 0.425 RESID 23 (K): N 121.212 121.212 119.133 2.079 RESID 23 (K): CA 57.076 57.076 58.065 -0.989 RESID 23 (K): H 8.954 8.954 7.867 1.087 RESID 24 (C): N 116.990 116.990 116.889 0.101 RESID 24 (C): CA 58.788 58.788 57.855 0.933 RESID 24 (C): H 8.159 8.159 8.139 0.020 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.210 0.824 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.474 -1.874 RESID 26 (E): CA 55.136 55.136 56.765 -1.629 RESID 26 (E): H 8.249 8.249 7.552 0.697 RESID 27 (S): N 116.320 116.320 115.779 0.541 RESID 27 (S): CA 58.834 58.834 58.780 0.054 RESID 27 (S): H 8.712 8.712 8.649 0.063 RESID 28 (I): N 126.595 126.595 123.541 3.054 RESID 28 (I): CA 58.173 58.173 58.656 -0.483 RESID 28 (I): H 8.420 8.420 9.035 -0.615 RESID 29 (P): CA 62.579 62.579 62.176 0.403 RESID 30 (K): N 125.063 125.063 123.393 1.670 RESID 30 (K): CA 58.209 58.209 58.392 -0.183 RESID 30 (K): H 8.712 8.712 8.284 0.428 RESID 31 (D): N 120.020 120.020 120.022 -0.002 RESID 31 (D): CA 57.374 57.374 56.266 1.108 RESID 31 (D): H 9.131 9.131 8.910 0.221 RESID 32 (S): N 115.746 115.746 114.664 1.082 RESID 32 (S): CA 58.427 58.427 58.344 0.083 RESID 32 (S): H 7.906 7.906 7.764 0.142 RESID 33 (L): N 123.097 123.097 125.529 -2.432 RESID 33 (L): CA 55.794 55.794 55.407 0.387 RESID 33 (L): H 8.808 8.808 8.703 0.105 RESID 34 (R): N 124.588 124.588 124.449 0.139 RESID 34 (R): CA 53.495 53.495 54.059 -0.564 RESID 34 (R): H 9.076 9.076 8.579 0.497 RESID 35 (M): N 118.607 118.607 119.310 -0.703 RESID 35 (M): CA 53.003 53.003 54.341 -1.338 RESID 35 (M): H 8.521 8.521 8.615 -0.094 RESID 36 (A): N 123.494 123.494 122.122 1.372 RESID 36 (A): CA 49.299 49.299 50.081 -0.782 RESID 36 (A): H 9.440 9.440 8.790 0.650 RESID 37 (I): N 116.136 116.136 122.627 -6.491 RESID 37 (I): CA 59.805 59.805 59.469 0.336 RESID 37 (I): H 7.849 7.849 8.108 -0.259 RESID 38 (M): N 125.094 125.094 129.489 -4.395 RESID 38 (M): CA 52.292 52.292 56.273 -3.981 RESID 38 (M): H 8.242 8.242 8.730 -0.488 RESID 39 (V): N 121.400 121.400 121.565 -0.165 RESID 39 (V): CA 59.383 59.383 60.780 -1.397 RESID 39 (V): H 8.523 8.523 7.914 0.609 RESID 40 (Q): N 123.935 123.935 125.787 -1.852 RESID 40 (Q): CA 55.578 55.578 56.006 -0.428 RESID 40 (Q): H 8.402 8.402 8.656 -0.254 RESID 42 (P): CA 62.881 62.881 64.892 -2.011 RESID 43 (M): N 116.094 116.094 115.938 0.156 RESID 43 (M): CA 55.596 55.596 55.459 0.137 RESID 43 (M): H 8.014 8.014 7.789 0.225 RESID 44 (F): N 115.285 115.285 114.200 1.085 RESID 44 (F): CA 54.826 54.826 55.632 -0.806 RESID 44 (F): H 7.038 7.038 7.063 -0.025 RESID 45 (D): N 118.794 118.794 123.122 -4.328 RESID 45 (D): CA 53.162 53.162 56.088 -2.926 RESID 45 (D): H 8.373 8.373 8.697 -0.324 RESID 46 (G): N 110.990 110.990 110.881 0.109 RESID 46 (G): CA 44.234 44.234 44.716 -0.482 RESID 46 (G): H 7.382 7.382 7.953 -0.571 RESID 47 (K): N 116.894 116.894 122.115 -5.221 RESID 47 (K): CA 54.030 54.030 55.145 -1.115 RESID 47 (K): H 8.049 8.049 8.343 -0.294 RESID 48 (V): N 116.436 116.436 125.185 -8.749 RESID 48 (V): CA 56.703 56.703 59.133 -2.430 RESID 48 (V): H 8.920 8.920 8.515 0.405 RESID 49 (P): CA 61.596 61.596 61.349 0.247 RESID 50 (H): N 124.294 124.294 123.034 1.260 RESID 50 (H): CA 53.907 53.907 54.582 -0.675 RESID 50 (H): H 8.678 8.678 7.409 1.269 RESID 51 (W): N 121.479 121.479 124.251 -2.772 RESID 51 (W): CA 57.129 57.129 56.798 0.331 RESID 51 (W): H 8.756 8.756 8.132 0.624 RESID 52 (Y): N 114.163 114.163 115.614 -1.451 RESID 52 (Y): CA 56.066 56.066 57.358 -1.292 RESID 52 (Y): H 9.313 9.313 9.159 0.154 RESID 53 (H): N 118.763 118.763 120.671 -1.908 RESID 53 (H): CA 59.604 59.604 58.140 1.464 RESID 53 (H): H 8.838 8.838 8.396 0.442 RESID 54 (F): N 123.038 123.038 124.291 -1.253 RESID 54 (F): CA 63.458 63.458 62.450 1.008 RESID 54 (F): H 8.501 8.501 8.272 0.229 RESID 55 (S): N 108.978 108.978 114.938 -5.960 RESID 55 (S): CA 61.219 61.219 61.665 -0.446 RESID 55 (S): H 9.170 9.170 8.633 0.537 RESID 56 (C): N 119.739 119.739 121.560 -1.821 RESID 56 (C): CA 62.790 62.790 62.257 0.533 RESID 56 (C): H 7.016 7.016 8.290 -1.274 RESID 57 (F): N 117.761 117.761 121.812 -4.051 RESID 57 (F): CA 60.929 60.929 61.684 -0.755 RESID 57 (F): H 8.017 8.017 8.065 -0.048 RESID 58 (W): N 114.702 114.702 114.389 0.313 RESID 58 (W): CA 56.453 56.453 58.251 -1.798 RESID 58 (W): H 6.496 6.496 7.541 -1.045 RESID 59 (K): N 117.393 117.393 118.708 -1.315 RESID 59 (K): CA 56.514 56.514 57.584 -1.070 RESID 59 (K): H 7.539 7.539 7.665 -0.126 RESID 60 (V): N 114.682 114.682 113.599 1.083 RESID 60 (V): CA 62.105 62.105 63.085 -0.980 RESID 60 (V): H 7.072 7.072 7.409 -0.337 RESID 61 (G): N 105.827 105.827 107.411 -1.584 RESID 61 (G): CA 45.394 45.394 44.637 0.757 RESID 61 (G): H 7.428 7.428 7.647 -0.219 RESID 62 (H): N 119.294 119.294 119.366 -0.072 RESID 62 (H): CA 55.540 55.540 56.882 -1.342 RESID 62 (H): H 7.560 7.560 7.608 -0.048 RESID 63 (S): N 116.800 116.800 115.222 1.578 RESID 63 (S): CA 57.052 57.052 57.748 -0.697 RESID 63 (S): H 8.374 8.374 7.170 1.204 RESID 64 (I): N 125.724 125.724 126.237 -0.513 RESID 64 (I): CA 60.192 60.192 60.544 -0.351 RESID 64 (I): H 8.765 8.765 8.770 -0.005 RESID 65 (R): N 126.352 126.352 127.835 -1.483 RESID 65 (R): CA 56.787 56.787 56.161 0.626 RESID 65 (R): H 8.989 8.989 8.467 0.522 RESID 66 (H): N 115.852 115.852 117.218 -1.366 RESID 66 (H): CA 51.801 51.801 52.682 -0.881 RESID 66 (H): H 8.828 8.828 7.934 0.894 RESID 67 (P): CA 65.218 65.218 65.325 -0.107 RESID 68 (D): N 110.757 110.757 116.654 -5.897 RESID 68 (D): CA 54.924 54.924 56.493 -1.569 RESID 68 (D): H 8.534 8.534 8.333 0.201 RESID 69 (V): N 114.622 114.622 113.744 0.878 RESID 69 (V): CA 62.228 62.228 64.093 -1.865 RESID 69 (V): H 7.165 7.165 7.208 -0.043 RESID 70 (E): N 115.759 115.759 120.320 -4.561 RESID 70 (E): CA 57.436 57.436 57.833 -0.397 RESID 70 (E): H 7.841 7.841 8.010 -0.169 RESID 71 (V): N 117.015 117.015 118.852 -1.837 RESID 71 (V): CA 60.245 60.245 61.067 -0.822 RESID 71 (V): H 7.807 7.807 7.924 -0.117 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.209 0.498 RESID 72 (D): H 9.015 9.015 8.962 0.053 RESID 73 (G): N 112.946 112.946 113.492 -0.546 RESID 73 (G): CA 44.920 44.920 46.145 -1.225 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.144 -0.611 RESID 74 (F): CA 62.193 62.193 61.710 0.483 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.684 -3.530 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.293 -0.306 RESID 76 (E): H 7.404 7.404 7.529 -0.125 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.738 -0.732 RESID 78 (R): CA 57.014 57.014 56.649 0.365 RESID 78 (R): H 8.618 8.618 8.417 0.201 RESID 79 (W): N 124.564 124.564 124.718 -0.154 RESID 79 (W): CA 61.693 61.693 60.924 0.769 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.520 -0.699 RESID 80 (D): H 9.008 9.008 8.711 0.297 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.125 2.151 RESID 82 (Q): CA 59.376 59.376 58.927 0.449 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.649 -3.906 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.770 -0.597 RESID 85 (V): H 8.460 8.460 8.166 0.294 RESID 86 (K): N 118.221 118.221 120.457 -2.236 RESID 86 (K): CA 60.312 60.312 60.256 0.056 RESID 86 (K): H 8.280 8.280 8.060 0.220 RESID 87 (K): N 117.522 117.522 118.990 -1.468 RESID 87 (K): CA 58.507 58.507 59.638 -1.131 RESID 87 (K): H 8.643 8.643 8.285 0.358 RESID 88 (T): N 116.017 116.017 116.694 -0.677 RESID 88 (T): CA 66.081 66.081 66.257 -0.176 RESID 88 (T): H 7.837 7.837 8.196 -0.359 RESID 89 (A): N 123.210 123.210 123.182 0.028 RESID 89 (A): CA 54.197 54.197 54.792 -0.595 RESID 89 (A): H 7.830 7.830 7.796 0.034 RESID 90 (E): N 116.765 116.765 118.648 -1.883 RESID 90 (E): CA 57.866 57.866 58.620 -0.754 RESID 90 (E): H 7.712 7.712 7.533 0.179 RESID 91 (A): N 120.568 120.568 120.006 0.562 RESID 91 (A): CA 52.512 52.512 53.358 -0.846 RESID 91 (A): H 7.473 7.473 7.777 -0.304 RESID 92 (G): N 106.372 106.372 106.468 -0.096 RESID 92 (G): CA 45.200 45.200 44.636 0.564 RESID 92 (G): H 7.896 7.896 7.566 0.330 RESID 93 (G): N 106.355 106.355 110.726 -4.371 RESID 93 (G): CA 44.404 44.404 44.446 -0.042 RESID 93 (G): H 7.772 7.772 8.934 -1.162 RESID 94 (V): N 118.147 118.147 121.089 -2.942 RESID 94 (V): CA 61.921 61.921 61.932 -0.011 RESID 94 (V): H 7.838 7.838 7.467 0.371 RESID 95 (T): N 116.905 116.905 111.869 5.036 RESID 95 (T): CA 61.544 61.544 61.682 -0.138 RESID 95 (T): H 8.147 8.147 7.855 0.292 RESID 96 (G): N 110.815 110.815 111.269 -0.454 RESID 96 (G): CA 44.858 44.858 44.700 0.158 RESID 96 (G): H 8.318 8.318 8.215 0.103 RESID 97 (K): N 120.781 120.781 120.616 0.165 RESID 97 (K): CA 55.966 55.966 55.228 0.738 RESID 97 (K): H 8.245 8.245 8.362 -0.117 RESID 98 (G): N 109.911 109.911 109.769 0.142 RESID 98 (G): CA 45.016 45.016 45.693 -0.677 RESID 98 (G): H 8.485 8.485 8.593 -0.108 RESID 99 (Q): N 119.745 119.745 124.429 -4.684 RESID 99 (Q): CA 55.478 55.478 55.299 0.179 RESID 99 (Q): H 8.291 8.291 8.276 0.015 RESID 100 (D): N 120.767 120.767 121.908 -1.141 RESID 100 (D): CA 54.258 54.258 53.892 0.366 RESID 100 (D): H 8.372 8.372 8.039 0.333 RESID 101 (G): N 108.642 108.642 110.273 -1.631 RESID 101 (G): CA 45.087 45.087 44.476 0.611 RESID 101 (G): H 8.273 8.273 8.619 -0.346 RESID 102 (I): N 119.653 119.653 119.964 -0.311 RESID 102 (I): CA 61.114 61.114 61.656 -0.542 RESID 102 (I): H 7.990 7.990 7.502 0.488 RESID 103 (G): N 112.288 112.288 112.710 -0.422 RESID 103 (G): CA 44.990 44.990 44.687 0.303 RESID 103 (G): H 8.517 8.517 8.383 0.134 RESID 104 (S): N 115.552 115.552 116.210 -0.658 RESID 104 (S): CA 58.120 58.120 58.207 -0.087 RESID 104 (S): H 8.163 8.163 7.673 0.490 RESID 105 (K): N 122.601 122.601 126.986 -4.385 RESID 105 (K): CA 56.058 56.058 55.424 0.634 RESID 105 (K): H 8.337 8.337 8.546 -0.209 RESID 106 (A): N 124.219 124.219 126.659 -2.440 RESID 106 (A): CA 52.213 52.213 52.797 -0.584 RESID 106 (A): H 8.153 8.153 8.362 -0.209 RESID 107 (E): N 119.472 119.472 119.542 -0.070 RESID 107 (E): CA 55.794 55.794 55.922 -0.128 RESID 107 (E): H 8.239 8.239 8.024 0.215 RESID 108 (K): N 123.677 123.677 121.441 2.236 RESID 108 (K): CA 56.383 56.383 57.199 -0.816 RESID 108 (K): H 8.605 8.605 8.461 0.144 RESID 109 (T): N 115.958 115.958 117.957 -1.999 RESID 109 (T): CA 62.041 62.041 61.604 0.437 RESID 109 (T): H 8.021 8.021 8.116 -0.095 RESID 110 (L): N 127.056 127.056 127.120 -0.064 RESID 110 (L): CA 54.258 54.258 55.132 -0.874 RESID 110 (L): H 8.920 8.920 8.186 0.734 RESID 111 (G): N 106.863 106.863 107.567 -0.704 RESID 111 (G): CA 45.622 45.622 45.256 0.366 RESID 111 (G): H 8.418 8.418 8.583 -0.165 RESID 112 (D): N 115.365 115.365 117.118 -1.753 RESID 112 (D): CA 53.565 53.565 53.404 0.161 RESID 112 (D): H 8.680 8.680 8.257 0.423 RESID 113 (F): N 115.749 115.749 119.086 -3.337 RESID 113 (F): CA 56.112 56.112 56.522 -0.410 RESID 113 (F): H 7.232 7.232 7.425 -0.193 RESID 114 (A): N 123.603 123.603 124.706 -1.103 RESID 114 (A): CA 50.537 50.537 50.397 0.140 RESID 114 (A): H 8.392 8.392 8.857 -0.465 RESID 115 (A): N 118.473 118.473 122.513 -4.040 RESID 115 (A): CA 50.203 50.203 50.753 -0.550 RESID 115 (A): H 8.616 8.616 8.535 0.081 RESID 116 (E): N 114.847 114.847 121.075 -6.228 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.135 -2.836 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.342 -1.756 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.701 0.589 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.591 -4.597 RESID 122 (R): CA 56.532 56.532 56.381 0.151 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.220 3.774 RESID 123 (S): CA 57.611 57.611 57.909 -0.298 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.739 3.655 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.574 -0.072 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.619 0.775 RESID 126 (K): CA 55.136 55.136 56.500 -1.364 RESID 126 (K): H 8.638 8.638 8.016 0.622 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.667 1.487 RESID 128 (C): N 119.591 119.591 117.532 2.059 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.439 -0.143 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.979 -0.916 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.740 -3.268 RESID 131 (K): CA 56.014 56.014 56.881 -0.867 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.671 -2.430 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.178 1.752 RESID 133 (E): CA 56.198 56.198 55.111 1.087 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.434 -1.223 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.874 -2.675 RESID 136 (Q): CA 54.504 54.504 56.213 -1.709 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.083 -0.447 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.598 -3.128 RESID 138 (R): CA 53.214 53.214 54.199 -0.985 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.778 -0.163 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.716 3.050 RESID 140 (S): CA 54.504 54.504 57.252 -2.748 RESID 140 (S): H 9.278 9.278 8.751 0.527 RESID 141 (K): N 118.714 118.714 124.550 -5.836 RESID 141 (K): CA 54.680 54.680 54.229 0.451 RESID 141 (K): H 7.840 7.840 8.182 -0.342 RESID 142 (K): N 126.494 126.494 126.763 -0.269 RESID 142 (K): CA 54.522 54.522 57.479 -2.957 RESID 142 (K): H 8.063 8.063 8.142 -0.079 RESID 143 (M): N 119.894 119.894 122.198 -2.304 RESID 143 (M): CA 54.675 54.675 54.626 0.049 RESID 143 (M): H 8.804 8.804 8.709 0.095 RESID 144 (V): N 122.028 122.028 121.325 0.703 RESID 144 (V): CA 61.645 61.645 61.036 0.609 RESID 144 (V): H 8.193 8.193 8.530 -0.337 RESID 145 (D): N 131.694 131.694 127.499 4.195 RESID 145 (D): CA 50.326 50.326 51.677 -1.351 RESID 145 (D): H 9.811 9.811 8.747 1.064 RESID 146 (P): HA 4.108 4.108 4.323 -0.215 RESID 146 (P): CA 64.107 64.107 64.524 -0.417 RESID 147 (E): N 115.294 115.294 116.888 -1.594 RESID 147 (E): CA 56.541 56.541 57.012 -0.471 RESID 147 (E): H 8.320 8.320 8.770 -0.450 RESID 148 (K): N 117.929 117.929 120.887 -2.958 RESID 148 (K): CA 53.097 53.097 53.541 -0.444 RESID 148 (K): H 7.660 7.660 7.326 0.334 RESID 149 (P): HA 4.233 4.233 4.273 -0.040 RESID 149 (P): CA 64.886 64.886 64.524 0.362 RESID 150 (Q): N 119.531 119.531 114.660 4.871 RESID 150 (Q): CA 56.883 56.883 57.159 -0.276 RESID 150 (Q): H 9.378 9.378 8.222 1.156 RESID 151 (L): N 117.441 117.441 120.628 -3.187 RESID 151 (L): CA 54.333 54.333 55.766 -1.433 RESID 151 (L): H 7.142 7.142 7.499 -0.357 RESID 152 (G): N 103.991 103.991 105.701 -1.710 RESID 152 (G): CA 44.272 44.272 44.765 -0.493 RESID 152 (G): H 7.441 7.441 7.443 -0.002 RESID 153 (M): N 120.094 120.094 120.524 -0.430 RESID 153 (M): CA 55.456 55.456 56.272 -0.816 RESID 153 (M): H 8.224 8.224 8.200 0.024 RESID 154 (I): N 121.419 121.419 125.341 -3.922 RESID 154 (I): CA 58.867 58.867 59.107 -0.240 RESID 154 (I): H 8.168 8.168 8.917 -0.749 RESID 155 (D): N 118.739 118.739 128.277 -9.538 RESID 155 (D): CA 55.803 55.803 54.536 1.266 RESID 155 (D): H 7.966 7.966 8.601 -0.635 RESID 156 (R): N 123.603 123.603 124.324 -0.721 RESID 156 (R): CA 54.689 54.689 55.037 -0.348 RESID 156 (R): H 7.803 7.803 8.166 -0.363 RESID 157 (W): N 122.394 122.394 125.923 -3.529 RESID 157 (W): CA 56.769 56.769 56.444 0.325 RESID 157 (W): H 8.527 8.527 8.250 0.277 RESID 158 (Y): N 114.400 114.400 114.344 0.056 RESID 158 (Y): CA 56.389 56.389 57.865 -1.476 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.410 -0.807 RESID 159 (H): CA 57.330 57.330 55.445 1.885 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.188 -0.092 RESID 160 (P): CA 67.118 67.118 65.698 1.420 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.635 0.598 RESID 162 (C): N 122.207 122.207 121.623 0.584 RESID 162 (C): CA 62.166 62.166 62.289 -0.123 RESID 162 (C): H 7.172 7.172 8.200 -1.028 RESID 163 (F): N 123.835 123.835 121.011 2.824 RESID 163 (F): CA 60.820 60.820 61.735 -0.915 RESID 163 (F): H 8.659 8.659 8.630 0.029 RESID 164 (V): N 115.858 115.858 119.565 -3.707 RESID 164 (V): CA 66.673 66.673 66.580 0.093 RESID 164 (V): H 8.235 8.235 8.347 -0.112 RESID 165 (K): N 118.473 118.473 119.724 -1.251 RESID 165 (K): CA 58.727 58.727 59.304 -0.577 RESID 165 (K): H 7.511 7.511 7.953 -0.442 RESID 166 (N): N 115.649 115.649 115.702 -0.053 RESID 166 (N): CA 52.635 52.635 52.677 -0.042 RESID 166 (N): H 7.171 7.171 7.407 -0.236 RESID 167 (R): N 119.145 119.145 120.067 -0.922 RESID 167 (R): CA 60.481 60.481 60.097 0.384 RESID 167 (R): H 7.119 7.119 7.493 -0.374 RESID 168 (E): N 118.509 118.509 119.512 -1.003 RESID 168 (E): CA 59.103 59.103 59.494 -0.391 RESID 168 (E): H 8.424 8.424 8.546 -0.122 RESID 169 (E): N 122.739 122.739 120.082 2.657 RESID 169 (E): CA 58.892 58.892 58.333 0.559 RESID 169 (E): H 8.395 8.395 8.465 -0.070 RESID 170 (L): N 115.955 115.955 116.361 -0.406 RESID 170 (L): CA 54.925 54.925 54.633 0.292 RESID 170 (L): H 7.761 7.761 7.676 0.085 RESID 171 (G): N 106.618 106.618 105.516 1.102 RESID 171 (G): CA 45.188 45.188 45.465 -0.277 RESID 171 (G): H 7.734 7.734 7.594 0.140 RESID 172 (F): N 123.738 123.738 121.308 2.430 RESID 172 (F): CA 57.734 57.734 56.045 1.689 RESID 172 (F): H 8.125 8.125 8.165 -0.040 RESID 173 (R): N 126.794 126.794 125.276 1.518 RESID 173 (R): CA 55.154 55.154 56.020 -0.866 RESID 173 (R): H 5.925 5.925 7.631 -1.706 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.250 -0.087 RESID 175 (E): N 112.619 112.619 117.096 -4.477 RESID 175 (E): CA 56.944 56.944 57.043 -0.099 RESID 175 (E): H 8.966 8.966 8.557 0.409 RESID 176 (Y): N 122.386 122.386 119.520 2.866 RESID 176 (Y): CA 52.993 52.993 58.782 -5.789 RESID 176 (Y): H 7.514 7.514 7.086 0.428 RESID 177 (S): N 112.252 112.252 116.514 -4.262 RESID 177 (S): CA 55.415 55.415 56.054 -0.639 RESID 177 (S): H 8.126 8.126 9.631 -1.505 RESID 178 (A): N 121.897 121.897 124.332 -2.435 RESID 178 (A): CA 53.959 53.959 55.349 -1.390 RESID 178 (A): H 8.449 8.449 8.537 -0.088 RESID 179 (S): N 106.363 106.363 111.335 -4.972 RESID 179 (S): CA 58.892 58.892 59.924 -1.032 RESID 179 (S): H 7.450 7.450 8.213 -0.763 RESID 180 (Q): N 118.340 118.340 119.457 -1.117 RESID 180 (Q): CA 55.953 55.953 55.610 0.343 RESID 180 (Q): H 7.598 7.598 7.263 0.335 RESID 181 (L): N 119.508 119.508 121.444 -1.936 RESID 181 (L): CA 55.136 55.136 55.245 -0.109 RESID 181 (L): H 7.652 7.652 7.479 0.173 RESID 182 (K): N 128.519 128.519 125.101 3.418 RESID 182 (K): CA 58.640 58.640 58.040 0.600 RESID 182 (K): H 9.088 9.088 8.706 0.382 RESID 183 (G): N 113.965 113.965 114.946 -0.981 RESID 183 (G): CA 44.902 44.902 45.398 -0.496 RESID 183 (G): H 8.929 8.929 8.701 0.228 RESID 184 (F): N 122.827 122.827 123.294 -0.467 RESID 184 (F): CA 61.614 61.614 62.005 -0.392 RESID 184 (F): H 8.162 8.162 8.178 -0.016 RESID 185 (S): N 107.653 107.653 114.539 -6.886 RESID 185 (S): CA 60.578 60.578 61.418 -0.840 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.981 -1.143 RESID 186 (L): CA 54.698 54.698 54.439 0.259 RESID 186 (L): H 7.401 7.401 7.386 0.016 RESID 187 (L): N 118.799 118.799 120.085 -1.286 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.069 -1.817 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.396 0.357 RESID 189 (T): N 118.939 118.939 117.785 1.154 RESID 189 (T): CA 67.109 67.109 67.374 -0.265 RESID 189 (T): H 8.860 8.860 8.544 0.316 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.995 -0.347 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.276 -0.695 RESID 191 (D): CA 57.005 57.005 57.296 -0.291 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.866 0.347 RESID 193 (E): N 115.800 115.800 119.680 -3.880 RESID 193 (E): CA 58.510 58.510 59.369 -0.859 RESID 193 (E): H 8.218 8.218 8.139 0.079 RESID 194 (A): N 121.240 121.240 121.940 -0.700 RESID 194 (A): CA 54.811 54.811 55.122 -0.311 RESID 194 (A): H 7.627 7.627 7.696 -0.069 RESID 195 (L): N 118.009 118.009 118.843 -0.834 RESID 195 (L): CA 57.254 57.254 57.834 -0.580 RESID 195 (L): H 8.075 8.075 7.711 0.364 RESID 196 (K): N 118.919 118.919 119.255 -0.336 RESID 196 (K): CA 59.454 59.454 59.599 -0.145 RESID 196 (K): H 8.421 8.421 8.156 0.265 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.825 -0.503 RESID 198 (Q): N 115.826 115.826 116.880 -1.054 RESID 198 (Q): CA 57.281 57.281 57.398 -0.117 RESID 198 (Q): H 7.315 7.315 7.640 -0.325 RESID 199 (L): N 117.828 117.828 121.565 -3.737 RESID 199 (L): CA 51.380 51.380 51.874 -0.494 RESID 199 (L): H 8.025 8.025 8.213 -0.188 RESID 200 (P): CA 63.527 63.527 63.655 -0.128 RESID 201 (G): N 108.409 108.409 107.822 0.587 RESID 201 (G): CA 44.297 44.297 45.260 -0.963 RESID 201 (G): H 8.370 8.370 8.581 -0.211 RESID 202 (V): N 120.044 120.044 115.957 4.087 RESID 202 (V): CA 61.298 61.298 61.763 -0.465 RESID 202 (V): H 8.050 8.050 7.701 0.349 RESID 203 (K): N 124.891 124.891 123.655 1.236 RESID 203 (K): CA 55.636 55.636 56.246 -0.610 RESID 203 (K): H 8.350 8.350 8.418 -0.068 RESID 204 (S): N 117.895 117.895 116.520 1.375 RESID 204 (S): CA 57.849 57.849 59.896 -2.047 RESID 204 (S): H 8.375 8.375 8.343 0.032 RESID 205 (E): N 123.136 123.136 120.987 2.149 RESID 205 (E): CA 56.237 56.237 56.449 -0.212 RESID 205 (E): H 8.516 8.516 8.134 0.382 RESID 206 (G): N 109.546 109.546 110.979 -1.433 RESID 206 (G): CA 44.867 44.867 44.483 0.384 RESID 206 (G): H 8.378 8.378 8.391 -0.013 RESID 207 (K): N 120.795 120.795 119.314 1.481 RESID 207 (K): CA 55.675 55.675 55.731 -0.056 RESID 207 (K): H 8.120 8.120 8.196 -0.076 RESID 208 (R): N 122.719 122.719 121.784 0.935 RESID 208 (R): CA 55.610 55.610 55.639 -0.029 RESID 208 (R): H 8.403 8.403 8.546 -0.143 RESID 209 (K): N 122.771 122.771 121.262 1.509 RESID 209 (K): CA 56.294 56.294 55.854 0.440 RESID 209 (K): H 8.344 8.344 8.559 -0.215 RESID 210 (G): N 110.488 110.488 108.152 2.336 RESID 210 (G): CA 45.060 45.060 44.688 0.372 RESID 210 (G): H 8.587 8.587 8.160 0.427 RESID 211 (D): N 120.011 120.011 120.580 -0.569 RESID 211 (D): CA 53.933 53.933 54.005 -0.072 RESID 211 (D): H 8.192 8.192 8.269 -0.077 RESID 212 (E): N 120.328 120.328 122.259 -1.931 RESID 212 (E): CA 56.435 56.435 56.587 -0.152 RESID 212 (E): H 8.386 8.386 8.607 -0.221 RESID 213 (V): N 119.504 119.504 115.131 4.373 RESID 213 (V): CA 61.539 61.539 61.581 -0.042 RESID 213 (V): H 8.070 8.070 8.342 -0.272 N HA C CA CB H RESID 4 (S): 0.692 ----- ----- -0.474 ----- 0.120 RESID 5 (S): -0.940 ----- ----- -0.693 ----- -0.329 RESID 6 (D): 2.735 ----- ----- 0.049 ----- 0.246 RESID 7 (K): 0.685 ----- ----- -0.504 ----- 0.380 RESID 8 (L): 1.214 ----- ----- 0.647 ----- 0.051 RESID 9 (Y): -5.588 ----- ----- -2.174 ----- -0.797 RESID 10 (R): 0.266 ----- ----- -0.667 ----- -0.541 RESID 11 (V): -1.861 ----- ----- -1.539 ----- 0.108 RESID 12 (E): -4.947 ----- ----- -0.510 ----- 0.036 RESID 13 (Y): -1.886 ----- ----- -0.630 ----- -0.555 RESID 14 (A): -1.765 ----- ----- 0.876 ----- 0.651 RESID 15 (K): -1.790 ----- ----- -0.479 ----- -1.946 RESID 16 (S): 3.789 ----- ----- 0.042 ----- 0.316 RESID 17 (G): 2.297 ----- ----- 0.115 ----- 0.430 RESID 18 (R): -4.661 ----- ----- -0.097 ----- 0.905 RESID 19 (A): 0.964 ----- ----- -0.505 ----- 0.712 RESID 20 (S): -1.272 ----- ----- 0.087 ----- 0.297 RESID 21 (C): 0.086 ----- ----- -1.759 ----- -0.669 RESID 22 (K): -1.014 ----- ----- -1.698 ----- 0.425 RESID 23 (K): 2.079 ----- ----- -0.989 ----- 1.087 RESID 24 (C): 0.101 ----- ----- 0.933 ----- 0.020 RESID 25 (S): 2.140 ----- ----- 0.824 ----- -0.178 RESID 26 (E): -1.874 ----- ----- -1.629 ----- 0.697 RESID 27 (S): 0.541 ----- ----- 0.054 ----- 0.063 RESID 28 (I): 3.054 ----- ----- -0.483 ----- -0.615 RESID 29 (P): ----- ----- ----- 0.403 ----- ----- RESID 30 (K): 1.670 ----- ----- -0.183 ----- 0.428 RESID 31 (D): -0.002 ----- ----- 1.108 ----- 0.221 RESID 32 (S): 1.082 ----- ----- 0.083 ----- 0.142 RESID 33 (L): -2.432 ----- ----- 0.387 ----- 0.105 RESID 34 (R): 0.139 ----- ----- -0.564 ----- 0.497 RESID 35 (M): -0.703 ----- ----- -1.338 ----- -0.094 RESID 36 (A): 1.372 ----- ----- -0.782 ----- 0.650 RESID 37 (I): -6.491 ----- ----- 0.336 ----- -0.259 RESID 38 (M): -4.395 ----- ----- -3.981 ----- -0.488 RESID 39 (V): -0.165 ----- ----- -1.397 ----- 0.609 RESID 40 (Q): -1.852 ----- ----- -0.428 ----- -0.254 RESID 42 (P): ----- ----- ----- -2.011 ----- ----- RESID 43 (M): 0.156 ----- ----- 0.137 ----- 0.225 RESID 44 (F): 1.085 ----- ----- -0.806 ----- -0.025 RESID 45 (D): -4.328 ----- ----- -2.926 ----- -0.324 RESID 46 (G): 0.109 ----- ----- -0.482 ----- -0.571 RESID 47 (K): -5.221 ----- ----- -1.115 ----- -0.294 RESID 48 (V): -8.749 ----- ----- -2.430 ----- 0.405 RESID 49 (P): ----- ----- ----- 0.247 ----- ----- RESID 50 (H): 1.260 ----- ----- -0.675 ----- 1.269 RESID 51 (W): -2.772 ----- ----- 0.331 ----- 0.624 RESID 52 (Y): -1.451 ----- ----- -1.292 ----- 0.154 RESID 53 (H): -1.908 ----- ----- 1.464 ----- 0.442 RESID 54 (F): -1.253 ----- ----- 1.008 ----- 0.229 RESID 55 (S): -5.960 ----- ----- -0.446 ----- 0.537 RESID 56 (C): -1.821 ----- ----- 0.533 ----- -1.274 RESID 57 (F): -4.051 ----- ----- -0.755 ----- -0.048 RESID 58 (W): 0.313 ----- ----- -1.798 ----- -1.045 RESID 59 (K): -1.315 ----- ----- -1.070 ----- -0.126 RESID 60 (V): 1.083 ----- ----- -0.980 ----- -0.337 RESID 61 (G): -1.584 ----- ----- 0.757 ----- -0.219 RESID 62 (H): -0.072 ----- ----- -1.342 ----- -0.048 RESID 63 (S): 1.578 ----- ----- -0.697 ----- 1.204 RESID 64 (I): -0.513 ----- ----- -0.351 ----- -0.005 RESID 65 (R): -1.483 ----- ----- 0.626 ----- 0.522 RESID 66 (H): -1.366 ----- ----- -0.881 ----- 0.894 RESID 67 (P): ----- ----- ----- -0.107 ----- ----- RESID 68 (D): -5.897 ----- ----- -1.569 ----- 0.201 RESID 69 (V): 0.878 ----- ----- -1.865 ----- -0.043 RESID 70 (E): -4.561 ----- ----- -0.397 ----- -0.169 RESID 71 (V): -1.837 ----- ----- -0.822 ----- -0.117 RESID 72 (D): 2.775 ----- ----- 0.498 ----- 0.053 RESID 73 (G): -0.546 ----- ----- -1.225 ----- -0.086 RESID 74 (F): -0.611 ----- ----- 0.483 ----- -0.055 RESID 75 (S): -3.530 ----- ----- -0.484 ----- -0.156 RESID 76 (E): -1.133 ----- ----- -0.306 ----- -0.125 RESID 77 (L): -1.689 ----- ----- -0.930 ----- -0.226 RESID 78 (R): -0.732 ----- ----- 0.365 ----- 0.201 RESID 79 (W): -0.154 ----- ----- 0.769 ----- 0.050 RESID 80 (D): -0.340 ----- ----- -0.699 ----- 0.297 RESID 81 (D): -0.964 ----- ----- -0.317 ----- -0.485 RESID 82 (Q): 2.151 ----- ----- 0.449 ----- 0.369 RESID 83 (Q): -3.906 ----- ----- -0.548 ----- -0.088 RESID 84 (K): -1.372 ----- ----- -0.715 ----- -0.545 RESID 85 (V): 2.060 ----- ----- -0.597 ----- 0.294 RESID 86 (K): -2.236 ----- ----- 0.056 ----- 0.220 RESID 87 (K): -1.468 ----- ----- -1.131 ----- 0.358 RESID 88 (T): -0.677 ----- ----- -0.176 ----- -0.359 RESID 89 (A): 0.028 ----- ----- -0.595 ----- 0.034 RESID 90 (E): -1.883 ----- ----- -0.754 ----- 0.179 RESID 91 (A): 0.562 ----- ----- -0.846 ----- -0.304 RESID 92 (G): -0.096 ----- ----- 0.564 ----- 0.330 RESID 93 (G): -4.371 ----- ----- -0.042 ----- -1.162 RESID 94 (V): -2.942 ----- ----- -0.011 ----- 0.371 RESID 95 (T): 5.036 ----- ----- -0.138 ----- 0.292 RESID 96 (G): -0.454 ----- ----- 0.158 ----- 0.103 RESID 97 (K): 0.165 ----- ----- 0.738 ----- -0.117 RESID 98 (G): 0.142 ----- ----- -0.677 ----- -0.108 RESID 99 (Q): -4.684 ----- ----- 0.179 ----- 0.015 RESID 100 (D): -1.141 ----- ----- 0.366 ----- 0.333 RESID 101 (G): -1.631 ----- ----- 0.611 ----- -0.346 RESID 102 (I): -0.311 ----- ----- -0.542 ----- 0.488 RESID 103 (G): -0.422 ----- ----- 0.303 ----- 0.134 RESID 104 (S): -0.658 ----- ----- -0.087 ----- 0.490 RESID 105 (K): -4.385 ----- ----- 0.634 ----- -0.209 RESID 106 (A): -2.440 ----- ----- -0.584 ----- -0.209 RESID 107 (E): -0.070 ----- ----- -0.128 ----- 0.215 RESID 108 (K): 2.236 ----- ----- -0.816 ----- 0.144 RESID 109 (T): -1.999 ----- ----- 0.437 ----- -0.095 RESID 110 (L): -0.064 ----- ----- -0.874 ----- 0.734 RESID 111 (G): -0.704 ----- ----- 0.366 ----- -0.165 RESID 112 (D): -1.753 ----- ----- 0.161 ----- 0.423 RESID 113 (F): -3.337 ----- ----- -0.410 ----- -0.193 RESID 114 (A): -1.103 ----- ----- 0.140 ----- -0.465 RESID 115 (A): -4.040 ----- ----- -0.550 ----- 0.081 RESID 116 (E): -6.228 ----- ----- -0.599 ----- 0.348 RESID 117 (Y): -2.836 ----- ----- -0.344 ----- -0.506 RESID 118 (A): -1.756 ----- ----- 0.582 ----- 0.589 RESID 119 (K): -2.284 ----- ----- -0.507 ----- -1.990 RESID 120 (S): 3.883 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.597 ----- ----- 0.151 ----- 1.112 RESID 123 (S): 3.774 ----- ----- -0.298 ----- 1.757 RESID 124 (T): 3.655 ----- ----- -0.154 ----- 0.789 RESID 125 (C): -0.072 ----- ----- -1.400 ----- -0.229 RESID 126 (K): 0.775 ----- ----- -1.364 ----- 0.622 RESID 127 (G): 4.141 ----- ----- -0.485 ----- 1.487 RESID 128 (C): 2.059 ----- ----- 0.771 ----- 0.410 RESID 129 (M): -0.143 ----- ----- -0.107 ----- -0.076 RESID 130 (E): -0.916 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.268 ----- ----- -0.867 ----- 0.011 RESID 132 (I): -2.430 ----- ----- -0.527 ----- 0.150 RESID 133 (E): 1.752 ----- ----- 1.087 ----- 0.159 RESID 134 (K): -1.223 ----- ----- -0.131 ----- -0.326 RESID 135 (G): -1.337 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.675 ----- ----- -1.709 ----- -0.193 RESID 137 (V): -0.447 ----- ----- 0.488 ----- 0.125 RESID 138 (R): -3.128 ----- ----- -0.985 ----- 0.375 RESID 139 (L): -0.163 ----- ----- -0.723 ----- 0.179 RESID 140 (S): 3.050 ----- ----- -2.748 ----- 0.527 RESID 141 (K): -5.836 ----- ----- 0.451 ----- -0.342 RESID 142 (K): -0.269 ----- ----- -2.957 ----- -0.079 RESID 143 (M): -2.304 ----- ----- 0.049 ----- 0.095 RESID 144 (V): 0.703 ----- ----- 0.609 ----- -0.337 RESID 145 (D): 4.195 ----- ----- -1.351 ----- 1.064 RESID 146 (P): ----- -0.215 ----- -0.417 ----- ----- RESID 147 (E): -1.594 ----- ----- -0.471 ----- -0.450 RESID 148 (K): -2.958 ----- ----- -0.444 ----- 0.334 RESID 149 (P): ----- -0.040 ----- 0.362 ----- ----- RESID 150 (Q): 4.871 ----- ----- -0.276 ----- 1.156 RESID 151 (L): -3.187 ----- ----- -1.433 ----- -0.357 RESID 152 (G): -1.710 ----- ----- -0.493 ----- -0.002 RESID 153 (M): -0.430 ----- ----- -0.816 ----- 0.024 RESID 154 (I): -3.922 ----- ----- -0.240 ----- -0.749 RESID 155 (D): -9.538 ----- ----- 1.266 ----- -0.635 RESID 156 (R): -0.721 ----- ----- -0.348 ----- -0.363 RESID 157 (W): -3.529 ----- ----- 0.325 ----- 0.277 RESID 158 (Y): 0.056 ----- ----- -1.476 ----- 0.655 RESID 159 (H): -0.807 ----- ----- 1.885 ----- 1.262 RESID 160 (P): ----- -0.092 ----- 1.420 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.618 ----- 0.598 RESID 162 (C): 0.584 ----- ----- -0.123 ----- -1.028 RESID 163 (F): 2.824 ----- ----- -0.915 ----- 0.029 RESID 164 (V): -3.707 ----- ----- 0.093 ----- -0.112 RESID 165 (K): -1.251 ----- ----- -0.577 ----- -0.442 RESID 166 (N): -0.053 ----- ----- -0.042 ----- -0.236 RESID 167 (R): -0.922 ----- ----- 0.384 ----- -0.374 RESID 168 (E): -1.003 ----- ----- -0.391 ----- -0.122 RESID 169 (E): 2.657 ----- ----- 0.559 ----- -0.070 RESID 170 (L): -0.406 ----- ----- 0.292 ----- 0.085 RESID 171 (G): 1.102 ----- ----- -0.277 ----- 0.140 RESID 172 (F): 2.430 ----- ----- 1.689 ----- -0.040 RESID 173 (R): 1.518 ----- ----- -0.866 ----- -1.706 RESID 174 (P): ----- -0.330 ----- -0.087 ----- ----- RESID 175 (E): -4.477 ----- ----- -0.099 ----- 0.409 RESID 176 (Y): 2.866 ----- ----- -5.789 ----- 0.428 RESID 177 (S): -4.262 ----- ----- -0.639 ----- -1.505 RESID 178 (A): -2.435 ----- ----- -1.390 ----- -0.088 RESID 179 (S): -4.972 ----- ----- -1.032 ----- -0.763 RESID 180 (Q): -1.117 ----- ----- 0.343 ----- 0.335 RESID 181 (L): -1.936 ----- ----- -0.109 ----- 0.173 RESID 182 (K): 3.418 ----- ----- 0.600 ----- 0.382 RESID 183 (G): -0.981 ----- ----- -0.496 ----- 0.228 RESID 184 (F): -0.467 ----- ----- -0.392 ----- -0.016 RESID 185 (S): -6.886 ----- ----- -0.840 ----- -0.444 RESID 186 (L): -1.143 ----- ----- 0.259 ----- 0.016 RESID 187 (L): -1.286 ----- ----- 0.370 ----- -0.149 RESID 188 (A): -1.817 ----- ----- -0.397 ----- 0.357 RESID 189 (T): 1.154 ----- ----- -0.265 ----- 0.316 RESID 190 (E): -1.770 ----- ----- -0.347 ----- 0.854 RESID 191 (D): -0.695 ----- ----- -0.291 ----- -0.634 RESID 192 (K): 0.819 ----- ----- 0.376 ----- 0.347 RESID 193 (E): -3.880 ----- ----- -0.859 ----- 0.079 RESID 194 (A): -0.700 ----- ----- -0.311 ----- -0.069 RESID 195 (L): -0.834 ----- ----- -0.580 ----- 0.364 RESID 196 (K): -0.336 ----- ----- -0.145 ----- 0.265 RESID 197 (K): -3.689 ----- ----- -0.924 ----- -0.503 RESID 198 (Q): -1.054 ----- ----- -0.117 ----- -0.325 RESID 199 (L): -3.737 ----- ----- -0.494 ----- -0.188 RESID 200 (P): ----- ----- ----- -0.128 ----- ----- RESID 201 (G): 0.587 ----- ----- -0.963 ----- -0.211 RESID 202 (V): 4.087 ----- ----- -0.465 ----- 0.349 RESID 203 (K): 1.236 ----- ----- -0.610 ----- -0.068 RESID 204 (S): 1.375 ----- ----- -2.047 ----- 0.032 RESID 205 (E): 2.149 ----- ----- -0.212 ----- 0.382 RESID 206 (G): -1.433 ----- ----- 0.384 ----- -0.013 RESID 207 (K): 1.481 ----- ----- -0.056 ----- -0.076 RESID 208 (R): 0.935 ----- ----- -0.029 ----- -0.143 RESID 209 (K): 1.509 ----- ----- 0.440 ----- -0.215 RESID 210 (G): 2.336 ----- ----- 0.372 ----- 0.427 RESID 211 (D): -0.569 ----- ----- -0.072 ----- -0.077 RESID 212 (E): -1.931 ----- ----- -0.152 ----- -0.221 RESID 213 (V): 4.373 ----- ----- -0.042 ----- -0.272 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 199 Average Difference: 0.876 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 4 Average Difference: 0.169 +/- 0.130 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 209 Average Difference: 0.375 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 199 Average Difference: -0.048 +/- 0.535 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.257 -0.208 RESID 4 (S): N 117.200 117.200 114.865 2.335 RESID 4 (S): CA 58.033 58.033 58.062 -0.029 RESID 4 (S): H 8.517 8.517 8.417 0.100 RESID 5 (S): N 117.200 117.200 116.029 1.171 RESID 5 (S): CA 57.862 57.862 57.662 0.200 RESID 5 (S): H 8.360 8.360 8.729 -0.369 RESID 6 (D): N 122.367 122.367 122.036 0.331 RESID 6 (D): CA 53.834 53.834 54.932 -1.098 RESID 6 (D): H 8.319 8.319 8.452 -0.133 RESID 7 (K): N 120.499 120.499 118.903 1.596 RESID 7 (K): CA 55.812 55.812 57.040 -1.228 RESID 7 (K): H 8.147 8.147 7.767 0.380 RESID 8 (L): N 123.053 123.053 120.961 2.092 RESID 8 (L): CA 55.461 55.461 55.342 0.119 RESID 8 (L): H 8.763 8.763 8.631 0.132 RESID 9 (Y): N 110.539 110.539 115.814 -5.275 RESID 9 (Y): CA 53.925 53.925 56.250 -2.325 RESID 9 (Y): H 6.704 6.704 7.451 -0.747 RESID 10 (R): N 120.781 120.781 120.540 0.241 RESID 10 (R): CA 54.084 54.084 54.798 -0.714 RESID 10 (R): H 8.290 8.290 8.881 -0.591 RESID 11 (V): N 122.794 122.794 124.662 -1.868 RESID 11 (V): CA 58.094 58.094 59.653 -1.559 RESID 11 (V): H 8.878 8.878 8.791 0.087 RESID 12 (E): N 119.267 119.267 124.196 -4.929 RESID 12 (E): CA 54.241 54.241 54.771 -0.530 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.274 -1.891 RESID 13 (Y): CA 56.812 56.812 57.456 -0.644 RESID 13 (Y): H 7.798 7.798 8.356 -0.558 RESID 14 (A): N 125.582 125.582 127.369 -1.787 RESID 14 (A): CA 53.921 53.921 53.056 0.865 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.662 -0.476 RESID 15 (K): H 6.651 6.651 8.606 -1.955 RESID 16 (S): N 112.794 112.794 108.996 3.798 RESID 16 (S): CA 56.576 56.576 56.532 0.044 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.657 2.321 RESID 17 (G): CA 45.130 45.130 45.017 0.112 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.803 -4.609 RESID 18 (R): CA 56.180 56.180 56.327 -0.147 RESID 18 (R): H 8.473 8.473 7.556 0.917 RESID 19 (A): N 123.894 123.894 122.793 1.101 RESID 19 (A): CA 51.704 51.704 52.229 -0.525 RESID 19 (A): H 8.773 8.773 8.071 0.702 RESID 20 (S): N 116.692 116.692 117.953 -1.261 RESID 20 (S): CA 56.681 56.681 56.613 0.068 RESID 20 (S): H 8.589 8.589 8.286 0.303 RESID 21 (C): N 125.273 125.273 125.745 -0.472 RESID 21 (C): CA 57.694 57.694 59.865 -2.171 RESID 21 (C): H 8.043 8.043 8.663 -0.620 RESID 22 (K): N 128.187 128.187 129.344 -1.157 RESID 22 (K): CA 55.880 55.880 57.696 -1.816 RESID 22 (K): H 8.556 8.556 8.138 0.418 RESID 23 (K): N 121.212 121.212 118.787 2.425 RESID 23 (K): CA 57.076 57.076 57.942 -0.866 RESID 23 (K): H 8.954 8.954 7.832 1.122 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.831 0.957 RESID 24 (C): H 8.159 8.159 8.057 0.102 RESID 25 (S): N 116.069 116.069 113.921 2.148 RESID 25 (S): CA 61.034 61.034 60.200 0.834 RESID 25 (S): H 8.079 8.079 8.229 -0.150 RESID 26 (E): N 120.600 120.600 122.531 -1.931 RESID 26 (E): CA 55.136 55.136 56.825 -1.689 RESID 26 (E): H 8.249 8.249 7.548 0.701 RESID 27 (S): N 116.320 116.320 115.917 0.403 RESID 27 (S): CA 58.834 58.834 58.772 0.062 RESID 27 (S): H 8.712 8.712 8.645 0.067 RESID 28 (I): N 126.595 126.595 123.557 3.038 RESID 28 (I): CA 58.173 58.173 58.657 -0.484 RESID 28 (I): H 8.420 8.420 9.045 -0.625 RESID 29 (P): CA 62.579 62.579 62.190 0.389 RESID 30 (K): N 125.063 125.063 123.391 1.672 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.283 0.429 RESID 31 (D): N 120.020 120.020 120.025 -0.005 RESID 31 (D): CA 57.374 57.374 56.279 1.095 RESID 31 (D): H 9.131 9.131 8.918 0.213 RESID 32 (S): N 115.746 115.746 114.653 1.093 RESID 32 (S): CA 58.427 58.427 58.336 0.091 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.526 -2.429 RESID 33 (L): CA 55.794 55.794 55.428 0.366 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.078 -0.584 RESID 34 (R): H 9.076 9.076 8.592 0.484 RESID 35 (M): N 118.607 118.607 119.342 -0.735 RESID 35 (M): CA 53.003 53.003 54.392 -1.389 RESID 35 (M): H 8.521 8.521 8.643 -0.122 RESID 36 (A): N 123.494 123.494 122.089 1.405 RESID 36 (A): CA 49.299 49.299 50.170 -0.871 RESID 36 (A): H 9.440 9.440 8.869 0.571 RESID 37 (I): N 116.136 116.136 122.148 -6.012 RESID 37 (I): CA 59.805 59.805 59.723 0.082 RESID 37 (I): H 7.849 7.849 8.173 -0.324 RESID 38 (M): N 125.094 125.094 128.987 -3.893 RESID 38 (M): CA 52.292 52.292 55.460 -3.168 RESID 38 (M): H 8.242 8.242 8.463 -0.221 RESID 39 (V): N 121.400 121.400 115.843 5.557 RESID 39 (V): CA 59.383 59.383 60.197 -0.814 RESID 39 (V): H 8.523 8.523 8.148 0.375 RESID 40 (Q): N 123.935 123.935 124.827 -0.892 RESID 40 (Q): CA 55.578 55.578 56.102 -0.524 RESID 40 (Q): H 8.402 8.402 8.579 -0.177 RESID 42 (P): CA 62.881 62.881 64.504 -1.623 RESID 43 (M): N 116.094 116.094 115.958 0.136 RESID 43 (M): CA 55.596 55.596 56.105 -0.509 RESID 43 (M): H 8.014 8.014 7.793 0.221 RESID 44 (F): N 115.285 115.285 113.826 1.459 RESID 44 (F): CA 54.826 54.826 56.041 -1.216 RESID 44 (F): H 7.038 7.038 7.035 0.003 RESID 45 (D): N 118.794 118.794 122.328 -3.534 RESID 45 (D): CA 53.162 53.162 54.962 -1.800 RESID 45 (D): H 8.373 8.373 8.636 -0.263 RESID 46 (G): N 110.990 110.990 110.595 0.395 RESID 46 (G): CA 44.234 44.234 44.880 -0.646 RESID 46 (G): H 7.382 7.382 8.180 -0.798 RESID 47 (K): N 116.894 116.894 121.522 -4.628 RESID 47 (K): CA 54.030 54.030 55.546 -1.516 RESID 47 (K): H 8.049 8.049 8.374 -0.325 RESID 48 (V): N 116.436 116.436 124.147 -7.711 RESID 48 (V): CA 56.703 56.703 58.585 -1.882 RESID 48 (V): H 8.920 8.920 8.729 0.191 RESID 49 (P): CA 61.596 61.596 61.386 0.210 RESID 50 (H): N 124.294 124.294 123.154 1.140 RESID 50 (H): CA 53.907 53.907 55.111 -1.204 RESID 50 (H): H 8.678 8.678 7.642 1.036 RESID 51 (W): N 121.479 121.479 124.386 -2.907 RESID 51 (W): CA 57.129 57.129 56.789 0.340 RESID 51 (W): H 8.756 8.756 8.163 0.593 RESID 52 (Y): N 114.163 114.163 115.554 -1.391 RESID 52 (Y): CA 56.066 56.066 57.351 -1.285 RESID 52 (Y): H 9.313 9.313 9.177 0.136 RESID 53 (H): N 118.763 118.763 120.731 -1.968 RESID 53 (H): CA 59.604 59.604 58.101 1.503 RESID 53 (H): H 8.838 8.838 8.494 0.344 RESID 54 (F): N 123.038 123.038 124.328 -1.290 RESID 54 (F): CA 63.458 63.458 62.468 0.991 RESID 54 (F): H 8.501 8.501 8.287 0.214 RESID 55 (S): N 108.978 108.978 114.921 -5.943 RESID 55 (S): CA 61.219 61.219 61.660 -0.441 RESID 55 (S): H 9.170 9.170 8.634 0.536 RESID 56 (C): N 119.739 119.739 121.554 -1.815 RESID 56 (C): CA 62.790 62.790 62.255 0.535 RESID 56 (C): H 7.016 7.016 8.298 -1.282 RESID 57 (F): N 117.761 117.761 121.779 -4.018 RESID 57 (F): CA 60.929 60.929 61.646 -0.717 RESID 57 (F): H 8.017 8.017 8.071 -0.054 RESID 58 (W): N 114.702 114.702 114.074 0.628 RESID 58 (W): CA 56.453 56.453 57.948 -1.495 RESID 58 (W): H 6.496 6.496 7.477 -0.981 RESID 59 (K): N 117.393 117.393 118.446 -1.053 RESID 59 (K): CA 56.514 56.514 57.699 -1.185 RESID 59 (K): H 7.539 7.539 7.510 0.029 RESID 60 (V): N 114.682 114.682 118.183 -3.501 RESID 60 (V): CA 62.105 62.105 62.365 -0.261 RESID 60 (V): H 7.072 7.072 7.398 -0.326 RESID 61 (G): N 105.827 105.827 107.482 -1.655 RESID 61 (G): CA 45.394 45.394 44.760 0.634 RESID 61 (G): H 7.428 7.428 7.553 -0.125 RESID 62 (H): N 119.294 119.294 121.652 -2.358 RESID 62 (H): CA 55.540 55.540 56.996 -1.456 RESID 62 (H): H 7.560 7.560 7.730 -0.170 RESID 63 (S): N 116.800 116.800 117.007 -0.207 RESID 63 (S): CA 57.052 57.052 57.559 -0.507 RESID 63 (S): H 8.374 8.374 8.285 0.089 RESID 64 (I): N 125.724 125.724 121.841 3.883 RESID 64 (I): CA 60.192 60.192 61.075 -0.883 RESID 64 (I): H 8.765 8.765 8.789 -0.024 RESID 65 (R): N 126.352 126.352 126.263 0.089 RESID 65 (R): CA 56.787 56.787 56.418 0.369 RESID 65 (R): H 8.989 8.989 8.835 0.154 RESID 66 (H): N 115.852 115.852 117.131 -1.279 RESID 66 (H): CA 51.801 51.801 52.899 -1.098 RESID 66 (H): H 8.828 8.828 7.816 1.012 RESID 67 (P): CA 65.218 65.218 65.293 -0.075 RESID 68 (D): N 110.757 110.757 116.171 -5.414 RESID 68 (D): CA 54.924 54.924 56.387 -1.463 RESID 68 (D): H 8.534 8.534 8.330 0.204 RESID 69 (V): N 114.622 114.622 113.225 1.397 RESID 69 (V): CA 62.228 62.228 63.399 -1.171 RESID 69 (V): H 7.165 7.165 7.180 -0.015 RESID 70 (E): N 115.759 115.759 118.389 -2.630 RESID 70 (E): CA 57.436 57.436 57.541 -0.105 RESID 70 (E): H 7.841 7.841 7.828 0.013 RESID 71 (V): N 117.015 117.015 118.875 -1.860 RESID 71 (V): CA 60.245 60.245 61.066 -0.821 RESID 71 (V): H 7.807 7.807 7.912 -0.105 RESID 72 (D): N 131.432 131.432 128.631 2.801 RESID 72 (D): CA 55.707 55.707 55.187 0.520 RESID 72 (D): H 9.015 9.015 8.965 0.050 RESID 73 (G): N 112.946 112.946 113.472 -0.526 RESID 73 (G): CA 44.920 44.920 46.166 -1.246 RESID 73 (G): H 8.675 8.675 8.773 -0.098 RESID 74 (F): N 122.533 122.533 123.129 -0.596 RESID 74 (F): CA 62.193 62.193 61.716 0.477 RESID 74 (F): H 7.634 7.634 7.699 -0.065 RESID 75 (S): N 109.154 109.154 112.738 -3.584 RESID 75 (S): CA 60.174 60.174 60.673 -0.499 RESID 75 (S): H 8.686 8.686 8.851 -0.165 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.310 -0.324 RESID 76 (E): H 7.404 7.404 7.535 -0.131 RESID 77 (L): N 118.235 118.235 119.912 -1.677 RESID 77 (L): CA 53.829 53.829 54.766 -0.937 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.657 0.357 RESID 78 (R): H 8.618 8.618 8.404 0.214 RESID 79 (W): N 124.564 124.564 124.737 -0.173 RESID 79 (W): CA 61.693 61.693 60.916 0.777 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.711 0.297 RESID 81 (D): N 119.725 119.725 120.682 -0.957 RESID 81 (D): CA 56.611 56.611 56.928 -0.318 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.129 2.147 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.652 -3.909 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.429 -1.377 RESID 84 (K): CA 59.337 59.337 60.059 -0.721 RESID 84 (K): H 7.580 7.580 8.129 -0.548 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.778 -0.605 RESID 85 (V): H 8.460 8.460 8.177 0.283 RESID 86 (K): N 118.221 118.221 120.482 -2.261 RESID 86 (K): CA 60.312 60.312 60.249 0.063 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.308 -1.786 RESID 87 (K): CA 58.507 58.507 59.498 -0.991 RESID 87 (K): H 8.643 8.643 8.299 0.344 RESID 88 (T): N 116.017 116.017 115.788 0.229 RESID 88 (T): CA 66.081 66.081 65.824 0.257 RESID 88 (T): H 7.837 7.837 8.103 -0.266 RESID 89 (A): N 123.210 123.210 121.591 1.619 RESID 89 (A): CA 54.197 54.197 54.213 -0.016 RESID 89 (A): H 7.830 7.830 7.632 0.198 RESID 90 (E): N 116.765 116.765 118.138 -1.373 RESID 90 (E): CA 57.866 57.866 58.011 -0.145 RESID 90 (E): H 7.712 7.712 7.450 0.262 RESID 91 (A): N 120.568 120.568 122.795 -2.227 RESID 91 (A): CA 52.512 52.512 52.919 -0.407 RESID 91 (A): H 7.473 7.473 7.696 -0.223 RESID 92 (G): N 106.372 106.372 109.348 -2.976 RESID 92 (G): CA 45.200 45.200 45.208 -0.008 RESID 92 (G): H 7.896 7.896 7.996 -0.100 RESID 93 (G): N 106.355 106.355 109.603 -3.248 RESID 93 (G): CA 44.404 44.404 45.161 -0.757 RESID 93 (G): H 7.772 7.772 7.973 -0.201 RESID 94 (V): N 118.147 118.147 122.205 -4.058 RESID 94 (V): CA 61.921 61.921 63.386 -1.466 RESID 94 (V): H 7.838 7.838 8.376 -0.538 RESID 95 (T): N 116.905 116.905 119.881 -2.976 RESID 95 (T): CA 61.544 61.544 62.223 -0.679 RESID 95 (T): H 8.147 8.147 8.018 0.129 RESID 96 (G): N 110.815 110.815 110.456 0.359 RESID 96 (G): CA 44.858 44.858 45.540 -0.682 RESID 96 (G): H 8.318 8.318 8.125 0.193 RESID 97 (K): N 120.781 120.781 120.716 0.065 RESID 97 (K): CA 55.966 55.966 56.504 -0.538 RESID 97 (K): H 8.245 8.245 8.485 -0.240 RESID 98 (G): N 109.911 109.911 110.892 -0.981 RESID 98 (G): CA 45.016 45.016 45.518 -0.502 RESID 98 (G): H 8.485 8.485 8.128 0.357 RESID 99 (Q): N 119.745 119.745 120.139 -0.394 RESID 99 (Q): CA 55.478 55.478 56.099 -0.620 RESID 99 (Q): H 8.291 8.291 8.700 -0.409 RESID 100 (D): N 120.767 120.767 118.756 2.011 RESID 100 (D): CA 54.258 54.258 53.843 0.415 RESID 100 (D): H 8.372 8.372 8.371 0.001 RESID 101 (G): N 108.642 108.642 109.516 -0.874 RESID 101 (G): CA 45.087 45.087 44.638 0.449 RESID 101 (G): H 8.273 8.273 7.963 0.310 RESID 102 (I): N 119.653 119.653 117.085 2.568 RESID 102 (I): CA 61.114 61.114 60.390 0.724 RESID 102 (I): H 7.990 7.990 8.163 -0.173 RESID 103 (G): N 112.288 112.288 110.681 1.607 RESID 103 (G): CA 44.990 44.990 44.697 0.293 RESID 103 (G): H 8.517 8.517 8.433 0.084 RESID 104 (S): N 115.552 115.552 117.953 -2.401 RESID 104 (S): CA 58.120 58.120 58.132 -0.012 RESID 104 (S): H 8.163 8.163 8.265 -0.102 RESID 105 (K): N 122.601 122.601 125.097 -2.496 RESID 105 (K): CA 56.058 56.058 56.106 -0.049 RESID 105 (K): H 8.337 8.337 8.714 -0.378 RESID 106 (A): N 124.219 124.219 125.750 -1.531 RESID 106 (A): CA 52.213 52.213 51.574 0.639 RESID 106 (A): H 8.153 8.153 8.312 -0.159 RESID 107 (E): N 119.472 119.472 119.901 -0.429 RESID 107 (E): CA 55.794 55.794 55.811 -0.017 RESID 107 (E): H 8.239 8.239 8.330 -0.091 RESID 108 (K): N 123.677 123.677 119.451 4.226 RESID 108 (K): CA 56.383 56.383 57.270 -0.887 RESID 108 (K): H 8.605 8.605 8.404 0.201 RESID 109 (T): N 115.958 115.958 114.647 1.311 RESID 109 (T): CA 62.041 62.041 61.236 0.805 RESID 109 (T): H 8.021 8.021 8.061 -0.040 RESID 110 (L): N 127.056 127.056 127.857 -0.801 RESID 110 (L): CA 54.258 54.258 55.132 -0.874 RESID 110 (L): H 8.920 8.920 8.279 0.641 RESID 111 (G): N 106.863 106.863 108.478 -1.615 RESID 111 (G): CA 45.622 45.622 45.102 0.520 RESID 111 (G): H 8.418 8.418 8.649 -0.231 RESID 112 (D): N 115.365 115.365 118.329 -2.964 RESID 112 (D): CA 53.565 53.565 54.047 -0.482 RESID 112 (D): H 8.680 8.680 8.242 0.438 RESID 113 (F): N 115.749 115.749 118.252 -2.503 RESID 113 (F): CA 56.112 56.112 56.164 -0.052 RESID 113 (F): H 7.232 7.232 7.647 -0.415 RESID 114 (A): N 123.603 123.603 124.392 -0.789 RESID 114 (A): CA 50.537 50.537 50.408 0.129 RESID 114 (A): H 8.392 8.392 8.786 -0.394 RESID 115 (A): N 118.473 118.473 122.487 -4.014 RESID 115 (A): CA 50.203 50.203 50.763 -0.560 RESID 115 (A): H 8.616 8.616 8.534 0.082 RESID 116 (E): N 114.847 114.847 121.056 -6.209 RESID 116 (E): CA 54.311 54.311 54.909 -0.598 RESID 116 (E): H 8.695 8.695 8.345 0.350 RESID 117 (Y): N 117.299 117.299 120.108 -2.809 RESID 117 (Y): CA 57.752 57.752 58.107 -0.355 RESID 117 (Y): H 7.921 7.921 8.422 -0.501 RESID 118 (A): N 124.586 124.586 126.358 -1.772 RESID 118 (A): CA 53.372 53.372 52.794 0.578 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.128 -2.276 RESID 119 (K): CA 58.120 58.120 58.619 -0.499 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.277 -0.280 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.577 -4.583 RESID 122 (R): CA 56.532 56.532 56.386 0.146 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.209 3.785 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.664 1.760 RESID 124 (T): N 118.394 118.394 114.738 3.656 RESID 124 (T): CA 61.652 61.652 61.809 -0.157 RESID 124 (T): H 8.685 8.685 7.891 0.794 RESID 125 (C): N 126.502 126.502 126.573 -0.071 RESID 125 (C): CA 57.197 57.197 58.577 -1.379 RESID 125 (C): H 8.332 8.332 8.563 -0.231 RESID 126 (K): N 128.394 128.394 127.589 0.805 RESID 126 (K): CA 55.136 55.136 56.477 -1.341 RESID 126 (K): H 8.638 8.638 7.995 0.643 RESID 127 (G): N 111.594 111.594 107.431 4.163 RESID 127 (G): CA 45.534 45.534 46.016 -0.482 RESID 127 (G): H 9.154 9.154 7.671 1.483 RESID 128 (C): N 119.591 119.591 117.539 2.052 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.427 -0.131 RESID 129 (M): CA 56.505 56.505 56.594 -0.089 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.710 -1.176 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.751 -3.279 RESID 131 (K): CA 56.014 56.014 56.885 -0.871 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.657 -2.416 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.183 1.747 RESID 133 (E): CA 56.198 56.198 55.100 1.098 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.595 -0.322 RESID 135 (G): N 113.703 113.703 115.032 -1.329 RESID 135 (G): CA 44.779 44.779 44.797 -0.018 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.874 -2.675 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.594 0.495 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.596 -3.126 RESID 138 (R): CA 53.214 53.214 54.193 -0.979 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.779 -0.164 RESID 139 (L): CA 52.424 52.424 53.136 -0.712 RESID 139 (L): H 9.080 9.080 8.893 0.187 RESID 140 (S): N 115.766 115.766 112.700 3.066 RESID 140 (S): CA 54.504 54.504 57.239 -2.735 RESID 140 (S): H 9.278 9.278 8.734 0.544 RESID 141 (K): N 118.714 118.714 123.955 -5.241 RESID 141 (K): CA 54.680 54.680 54.109 0.571 RESID 141 (K): H 7.840 7.840 8.196 -0.356 RESID 142 (K): N 126.494 126.494 127.821 -1.327 RESID 142 (K): CA 54.522 54.522 57.815 -3.293 RESID 142 (K): H 8.063 8.063 8.355 -0.292 RESID 143 (M): N 119.894 119.894 122.987 -3.093 RESID 143 (M): CA 54.675 54.675 54.459 0.216 RESID 143 (M): H 8.804 8.804 8.683 0.121 RESID 144 (V): N 122.028 122.028 121.480 0.548 RESID 144 (V): CA 61.645 61.645 60.160 1.485 RESID 144 (V): H 8.193 8.193 8.553 -0.360 RESID 145 (D): N 131.694 131.694 127.831 3.863 RESID 145 (D): CA 50.326 50.326 51.468 -1.142 RESID 145 (D): H 9.811 9.811 8.562 1.249 RESID 146 (P): HA 4.108 4.108 4.242 -0.135 RESID 146 (P): CA 64.107 64.107 64.328 -0.221 RESID 147 (E): N 115.294 115.294 116.981 -1.687 RESID 147 (E): CA 56.541 56.541 57.122 -0.581 RESID 147 (E): H 8.320 8.320 8.399 -0.079 RESID 148 (K): N 117.929 117.929 119.358 -1.429 RESID 148 (K): CA 53.097 53.097 53.731 -0.634 RESID 148 (K): H 7.660 7.660 7.234 0.426 RESID 149 (P): HA 4.233 4.233 4.281 -0.048 RESID 149 (P): CA 64.886 64.886 64.531 0.355 RESID 150 (Q): N 119.531 119.531 114.845 4.686 RESID 150 (Q): CA 56.883 56.883 57.344 -0.461 RESID 150 (Q): H 9.378 9.378 8.320 1.058 RESID 151 (L): N 117.441 117.441 119.894 -2.453 RESID 151 (L): CA 54.333 54.333 55.676 -1.343 RESID 151 (L): H 7.142 7.142 7.489 -0.347 RESID 152 (G): N 103.991 103.991 105.174 -1.183 RESID 152 (G): CA 44.272 44.272 44.641 -0.369 RESID 152 (G): H 7.441 7.441 7.414 0.027 RESID 153 (M): N 120.094 120.094 120.272 -0.178 RESID 153 (M): CA 55.456 55.456 56.087 -0.631 RESID 153 (M): H 8.224 8.224 8.155 0.069 RESID 154 (I): N 121.419 121.419 125.328 -3.909 RESID 154 (I): CA 58.867 58.867 59.166 -0.299 RESID 154 (I): H 8.168 8.168 8.756 -0.588 RESID 155 (D): N 118.739 118.739 128.034 -9.295 RESID 155 (D): CA 55.803 55.803 54.513 1.290 RESID 155 (D): H 7.966 7.966 8.578 -0.612 RESID 156 (R): N 123.603 123.603 124.295 -0.692 RESID 156 (R): CA 54.689 54.689 55.016 -0.327 RESID 156 (R): H 7.803 7.803 8.140 -0.337 RESID 157 (W): N 122.394 122.394 125.883 -3.489 RESID 157 (W): CA 56.769 56.769 56.436 0.333 RESID 157 (W): H 8.527 8.527 8.233 0.294 RESID 158 (Y): N 114.400 114.400 114.331 0.069 RESID 158 (Y): CA 56.389 56.389 57.850 -1.461 RESID 158 (Y): H 9.752 9.752 9.089 0.663 RESID 159 (H): N 120.603 120.603 121.373 -0.770 RESID 159 (H): CA 57.330 57.330 55.482 1.848 RESID 159 (H): H 9.511 9.511 8.244 1.267 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.736 -5.461 RESID 161 (G): CA 46.543 46.543 47.173 -0.630 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.646 0.561 RESID 162 (C): CA 62.166 62.166 62.303 -0.138 RESID 162 (C): H 7.172 7.172 8.207 -1.035 RESID 163 (F): N 123.835 123.835 121.007 2.828 RESID 163 (F): CA 60.820 60.820 61.740 -0.920 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.596 -3.738 RESID 164 (V): CA 66.673 66.673 66.602 0.071 RESID 164 (V): H 8.235 8.235 8.367 -0.132 RESID 165 (K): N 118.473 118.473 119.705 -1.232 RESID 165 (K): CA 58.727 58.727 59.304 -0.577 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.746 -0.097 RESID 166 (N): CA 52.635 52.635 52.668 -0.033 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.098 -0.953 RESID 167 (R): CA 60.481 60.481 60.138 0.343 RESID 167 (R): H 7.119 7.119 7.511 -0.392 RESID 168 (E): N 118.509 118.509 119.528 -1.019 RESID 168 (E): CA 59.103 59.103 59.508 -0.405 RESID 168 (E): H 8.424 8.424 8.560 -0.136 RESID 169 (E): N 122.739 122.739 120.147 2.592 RESID 169 (E): CA 58.892 58.892 58.356 0.536 RESID 169 (E): H 8.395 8.395 8.525 -0.130 RESID 170 (L): N 115.955 115.955 116.887 -0.932 RESID 170 (L): CA 54.925 54.925 54.876 0.049 RESID 170 (L): H 7.761 7.761 7.767 -0.006 RESID 171 (G): N 106.618 106.618 106.710 -0.092 RESID 171 (G): CA 45.188 45.188 45.676 -0.488 RESID 171 (G): H 7.734 7.734 7.785 -0.051 RESID 172 (F): N 123.738 123.738 121.384 2.354 RESID 172 (F): CA 57.734 57.734 56.173 1.561 RESID 172 (F): H 8.125 8.125 8.222 -0.097 RESID 173 (R): N 126.794 126.794 125.247 1.547 RESID 173 (R): CA 55.154 55.154 55.998 -0.844 RESID 173 (R): H 5.925 5.925 7.582 -1.657 RESID 174 (P): HA 4.175 4.175 4.511 -0.336 RESID 174 (P): CA 65.163 65.163 65.266 -0.103 RESID 175 (E): N 112.619 112.619 117.110 -4.491 RESID 175 (E): CA 56.944 56.944 57.187 -0.243 RESID 175 (E): H 8.966 8.966 8.676 0.290 RESID 176 (Y): N 122.386 122.386 120.034 2.352 RESID 176 (Y): CA 52.993 52.993 58.541 -5.548 RESID 176 (Y): H 7.514 7.514 7.095 0.419 RESID 177 (S): N 112.252 112.252 116.496 -4.244 RESID 177 (S): CA 55.415 55.415 56.046 -0.631 RESID 177 (S): H 8.126 8.126 9.611 -1.485 RESID 178 (A): N 121.897 121.897 124.332 -2.435 RESID 178 (A): CA 53.959 53.959 55.352 -1.393 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.766 -0.874 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.266 -0.926 RESID 180 (Q): CA 55.953 55.953 55.751 0.202 RESID 180 (Q): H 7.598 7.598 7.252 0.346 RESID 181 (L): N 119.508 119.508 121.443 -1.935 RESID 181 (L): CA 55.136 55.136 55.246 -0.110 RESID 181 (L): H 7.652 7.652 7.479 0.173 RESID 182 (K): N 128.519 128.519 125.092 3.427 RESID 182 (K): CA 58.640 58.640 58.040 0.600 RESID 182 (K): H 9.088 9.088 8.712 0.376 RESID 183 (G): N 113.965 113.965 114.958 -0.993 RESID 183 (G): CA 44.902 44.902 45.403 -0.501 RESID 183 (G): H 8.929 8.929 8.710 0.219 RESID 184 (F): N 122.827 122.827 123.288 -0.461 RESID 184 (F): CA 61.614 61.614 62.017 -0.403 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.639 -6.986 RESID 185 (S): CA 60.578 60.578 61.531 -0.953 RESID 185 (S): H 8.495 8.495 8.910 -0.415 RESID 186 (L): N 119.838 119.838 120.725 -0.887 RESID 186 (L): CA 54.698 54.698 54.495 0.203 RESID 186 (L): H 7.401 7.401 7.370 0.031 RESID 187 (L): N 118.799 118.799 120.045 -1.246 RESID 187 (L): CA 54.130 54.130 53.759 0.371 RESID 187 (L): H 7.232 7.232 7.384 -0.152 RESID 188 (A): N 122.252 122.252 124.046 -1.794 RESID 188 (A): CA 51.748 51.748 52.141 -0.393 RESID 188 (A): H 8.753 8.753 8.385 0.368 RESID 189 (T): N 118.939 118.939 117.762 1.177 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.288 -0.707 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.779 0.817 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.678 -3.878 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.141 0.077 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.857 -0.848 RESID 195 (L): CA 57.254 57.254 57.847 -0.593 RESID 195 (L): H 8.075 8.075 7.719 0.356 RESID 196 (K): N 118.919 118.919 119.255 -0.336 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 118.987 -3.689 RESID 197 (K): CA 58.085 58.085 59.012 -0.927 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.173 -1.347 RESID 198 (Q): CA 57.281 57.281 57.255 0.026 RESID 198 (Q): H 7.315 7.315 7.694 -0.379 RESID 199 (L): N 117.828 117.828 122.455 -4.627 RESID 199 (L): CA 51.380 51.380 52.112 -0.732 RESID 199 (L): H 8.025 8.025 8.292 -0.267 RESID 200 (P): CA 63.527 63.527 63.290 0.237 RESID 201 (G): N 108.409 108.409 105.716 2.693 RESID 201 (G): CA 44.297 44.297 44.222 0.075 RESID 201 (G): H 8.370 8.370 7.966 0.404 RESID 202 (V): N 120.044 120.044 117.172 2.872 RESID 202 (V): CA 61.298 61.298 63.035 -1.737 RESID 202 (V): H 8.050 8.050 8.084 -0.034 RESID 203 (K): N 124.891 124.891 120.156 4.735 RESID 203 (K): CA 55.636 55.636 55.502 0.134 RESID 203 (K): H 8.350 8.350 7.719 0.631 RESID 204 (S): N 117.895 117.895 116.621 1.274 RESID 204 (S): CA 57.849 57.849 59.948 -2.099 RESID 204 (S): H 8.375 8.375 8.605 -0.230 RESID 205 (E): N 123.136 123.136 118.855 4.281 RESID 205 (E): CA 56.237 56.237 55.614 0.623 RESID 205 (E): H 8.516 8.516 7.726 0.790 RESID 206 (G): N 109.546 109.546 108.188 1.358 RESID 206 (G): CA 44.867 44.867 45.539 -0.672 RESID 206 (G): H 8.378 8.378 8.361 0.017 RESID 207 (K): N 120.795 120.795 122.183 -1.388 RESID 207 (K): CA 55.675 55.675 56.076 -0.401 RESID 207 (K): H 8.120 8.120 8.171 -0.051 RESID 208 (R): N 122.719 122.719 122.071 0.648 RESID 208 (R): CA 55.610 55.610 56.329 -0.719 RESID 208 (R): H 8.403 8.403 7.902 0.501 RESID 209 (K): N 122.771 122.771 119.384 3.387 RESID 209 (K): CA 56.294 56.294 56.027 0.267 RESID 209 (K): H 8.344 8.344 8.430 -0.085 RESID 210 (G): N 110.488 110.488 110.302 0.186 RESID 210 (G): CA 45.060 45.060 44.927 0.133 RESID 210 (G): H 8.587 8.587 8.641 -0.054 RESID 211 (D): N 120.011 120.011 120.745 -0.734 RESID 211 (D): CA 53.933 53.933 53.961 -0.028 RESID 211 (D): H 8.192 8.192 7.933 0.259 RESID 212 (E): N 120.328 120.328 120.432 -0.104 RESID 212 (E): CA 56.435 56.435 56.227 0.208 RESID 212 (E): H 8.386 8.386 8.455 -0.069 RESID 213 (V): N 119.504 119.504 123.141 -3.637 RESID 213 (V): CA 61.539 61.539 63.222 -1.683 RESID 213 (V): H 8.070 8.070 7.729 0.341 N HA C CA CB H RESID 4 (S): 2.335 ----- ----- -0.029 ----- 0.100 RESID 5 (S): 1.171 ----- ----- 0.200 ----- -0.369 RESID 6 (D): 0.331 ----- ----- -1.098 ----- -0.133 RESID 7 (K): 1.596 ----- ----- -1.228 ----- 0.380 RESID 8 (L): 2.092 ----- ----- 0.119 ----- 0.132 RESID 9 (Y): -5.275 ----- ----- -2.325 ----- -0.747 RESID 10 (R): 0.241 ----- ----- -0.714 ----- -0.591 RESID 11 (V): -1.868 ----- ----- -1.559 ----- 0.087 RESID 12 (E): -4.929 ----- ----- -0.530 ----- 0.018 RESID 13 (Y): -1.891 ----- ----- -0.644 ----- -0.558 RESID 14 (A): -1.787 ----- ----- 0.865 ----- 0.642 RESID 15 (K): -1.792 ----- ----- -0.476 ----- -1.955 RESID 16 (S): 3.798 ----- ----- 0.044 ----- 0.311 RESID 17 (G): 2.321 ----- ----- 0.112 ----- 0.428 RESID 18 (R): -4.609 ----- ----- -0.147 ----- 0.917 RESID 19 (A): 1.101 ----- ----- -0.525 ----- 0.702 RESID 20 (S): -1.261 ----- ----- 0.068 ----- 0.303 RESID 21 (C): -0.472 ----- ----- -2.171 ----- -0.620 RESID 22 (K): -1.157 ----- ----- -1.816 ----- 0.418 RESID 23 (K): 2.425 ----- ----- -0.866 ----- 1.122 RESID 24 (C): 0.099 ----- ----- 0.957 ----- 0.102 RESID 25 (S): 2.148 ----- ----- 0.834 ----- -0.150 RESID 26 (E): -1.931 ----- ----- -1.689 ----- 0.701 RESID 27 (S): 0.403 ----- ----- 0.062 ----- 0.067 RESID 28 (I): 3.038 ----- ----- -0.484 ----- -0.625 RESID 29 (P): ----- ----- ----- 0.389 ----- ----- RESID 30 (K): 1.672 ----- ----- -0.187 ----- 0.429 RESID 31 (D): -0.005 ----- ----- 1.095 ----- 0.213 RESID 32 (S): 1.093 ----- ----- 0.091 ----- 0.137 RESID 33 (L): -2.429 ----- ----- 0.366 ----- 0.096 RESID 34 (R): 0.122 ----- ----- -0.584 ----- 0.484 RESID 35 (M): -0.735 ----- ----- -1.389 ----- -0.122 RESID 36 (A): 1.405 ----- ----- -0.871 ----- 0.571 RESID 37 (I): -6.012 ----- ----- 0.082 ----- -0.324 RESID 38 (M): -3.893 ----- ----- -3.168 ----- -0.221 RESID 39 (V): 5.557 ----- ----- -0.814 ----- 0.375 RESID 40 (Q): -0.892 ----- ----- -0.524 ----- -0.177 RESID 42 (P): ----- ----- ----- -1.623 ----- ----- RESID 43 (M): 0.136 ----- ----- -0.509 ----- 0.221 RESID 44 (F): 1.459 ----- ----- -1.216 ----- 0.003 RESID 45 (D): -3.534 ----- ----- -1.800 ----- -0.263 RESID 46 (G): 0.395 ----- ----- -0.646 ----- -0.798 RESID 47 (K): -4.628 ----- ----- -1.516 ----- -0.325 RESID 48 (V): -7.711 ----- ----- -1.882 ----- 0.191 RESID 49 (P): ----- ----- ----- 0.210 ----- ----- RESID 50 (H): 1.140 ----- ----- -1.204 ----- 1.036 RESID 51 (W): -2.907 ----- ----- 0.340 ----- 0.593 RESID 52 (Y): -1.391 ----- ----- -1.285 ----- 0.136 RESID 53 (H): -1.968 ----- ----- 1.503 ----- 0.344 RESID 54 (F): -1.290 ----- ----- 0.991 ----- 0.214 RESID 55 (S): -5.943 ----- ----- -0.441 ----- 0.536 RESID 56 (C): -1.815 ----- ----- 0.535 ----- -1.282 RESID 57 (F): -4.018 ----- ----- -0.717 ----- -0.054 RESID 58 (W): 0.628 ----- ----- -1.495 ----- -0.981 RESID 59 (K): -1.053 ----- ----- -1.185 ----- 0.029 RESID 60 (V): -3.501 ----- ----- -0.261 ----- -0.326 RESID 61 (G): -1.655 ----- ----- 0.634 ----- -0.125 RESID 62 (H): -2.358 ----- ----- -1.456 ----- -0.170 RESID 63 (S): -0.207 ----- ----- -0.507 ----- 0.089 RESID 64 (I): 3.883 ----- ----- -0.883 ----- -0.024 RESID 65 (R): 0.089 ----- ----- 0.369 ----- 0.154 RESID 66 (H): -1.279 ----- ----- -1.098 ----- 1.012 RESID 67 (P): ----- ----- ----- -0.075 ----- ----- RESID 68 (D): -5.414 ----- ----- -1.463 ----- 0.204 RESID 69 (V): 1.397 ----- ----- -1.171 ----- -0.015 RESID 70 (E): -2.630 ----- ----- -0.105 ----- 0.013 RESID 71 (V): -1.860 ----- ----- -0.821 ----- -0.105 RESID 72 (D): 2.801 ----- ----- 0.520 ----- 0.050 RESID 73 (G): -0.526 ----- ----- -1.246 ----- -0.098 RESID 74 (F): -0.596 ----- ----- 0.477 ----- -0.065 RESID 75 (S): -3.584 ----- ----- -0.499 ----- -0.165 RESID 76 (E): -1.134 ----- ----- -0.324 ----- -0.131 RESID 77 (L): -1.677 ----- ----- -0.937 ----- -0.229 RESID 78 (R): -0.734 ----- ----- 0.357 ----- 0.214 RESID 79 (W): -0.173 ----- ----- 0.777 ----- 0.049 RESID 80 (D): -0.336 ----- ----- -0.702 ----- 0.297 RESID 81 (D): -0.957 ----- ----- -0.318 ----- -0.487 RESID 82 (Q): 2.147 ----- ----- 0.445 ----- 0.370 RESID 83 (Q): -3.909 ----- ----- -0.550 ----- -0.090 RESID 84 (K): -1.377 ----- ----- -0.721 ----- -0.548 RESID 85 (V): 2.057 ----- ----- -0.605 ----- 0.283 RESID 86 (K): -2.261 ----- ----- 0.063 ----- 0.249 RESID 87 (K): -1.786 ----- ----- -0.991 ----- 0.344 RESID 88 (T): 0.229 ----- ----- 0.257 ----- -0.266 RESID 89 (A): 1.619 ----- ----- -0.016 ----- 0.198 RESID 90 (E): -1.373 ----- ----- -0.145 ----- 0.262 RESID 91 (A): -2.227 ----- ----- -0.407 ----- -0.223 RESID 92 (G): -2.976 ----- ----- -0.008 ----- -0.100 RESID 93 (G): -3.248 ----- ----- -0.757 ----- -0.201 RESID 94 (V): -4.058 ----- ----- -1.466 ----- -0.538 RESID 95 (T): -2.976 ----- ----- -0.679 ----- 0.129 RESID 96 (G): 0.359 ----- ----- -0.682 ----- 0.193 RESID 97 (K): 0.065 ----- ----- -0.538 ----- -0.240 RESID 98 (G): -0.981 ----- ----- -0.502 ----- 0.357 RESID 99 (Q): -0.394 ----- ----- -0.620 ----- -0.409 RESID 100 (D): 2.011 ----- ----- 0.415 ----- 0.001 RESID 101 (G): -0.874 ----- ----- 0.449 ----- 0.310 RESID 102 (I): 2.568 ----- ----- 0.724 ----- -0.173 RESID 103 (G): 1.607 ----- ----- 0.293 ----- 0.084 RESID 104 (S): -2.401 ----- ----- -0.012 ----- -0.102 RESID 105 (K): -2.496 ----- ----- -0.049 ----- -0.378 RESID 106 (A): -1.531 ----- ----- 0.639 ----- -0.159 RESID 107 (E): -0.429 ----- ----- -0.017 ----- -0.091 RESID 108 (K): 4.226 ----- ----- -0.887 ----- 0.201 RESID 109 (T): 1.311 ----- ----- 0.805 ----- -0.040 RESID 110 (L): -0.801 ----- ----- -0.874 ----- 0.641 RESID 111 (G): -1.615 ----- ----- 0.520 ----- -0.231 RESID 112 (D): -2.964 ----- ----- -0.482 ----- 0.438 RESID 113 (F): -2.503 ----- ----- -0.052 ----- -0.415 RESID 114 (A): -0.789 ----- ----- 0.129 ----- -0.394 RESID 115 (A): -4.014 ----- ----- -0.560 ----- 0.082 RESID 116 (E): -6.209 ----- ----- -0.598 ----- 0.350 RESID 117 (Y): -2.809 ----- ----- -0.355 ----- -0.501 RESID 118 (A): -1.772 ----- ----- 0.578 ----- 0.591 RESID 119 (K): -2.276 ----- ----- -0.499 ----- -1.992 RESID 120 (S): 3.885 ----- ----- -0.280 ----- 0.170 RESID 122 (R): -4.583 ----- ----- 0.146 ----- 1.113 RESID 123 (S): 3.785 ----- ----- -0.292 ----- 1.760 RESID 124 (T): 3.656 ----- ----- -0.157 ----- 0.794 RESID 125 (C): -0.071 ----- ----- -1.379 ----- -0.231 RESID 126 (K): 0.805 ----- ----- -1.341 ----- 0.643 RESID 127 (G): 4.163 ----- ----- -0.482 ----- 1.483 RESID 128 (C): 2.052 ----- ----- 0.772 ----- 0.410 RESID 129 (M): -0.131 ----- ----- -0.089 ----- -0.078 RESID 130 (E): -0.918 ----- ----- -1.176 ----- 0.826 RESID 131 (K): -3.279 ----- ----- -0.871 ----- 0.013 RESID 132 (I): -2.416 ----- ----- -0.528 ----- 0.150 RESID 133 (E): 1.747 ----- ----- 1.098 ----- 0.160 RESID 134 (K): -1.221 ----- ----- -0.129 ----- -0.322 RESID 135 (G): -1.329 ----- ----- -0.018 ----- 0.011 RESID 136 (Q): -2.675 ----- ----- -1.713 ----- -0.191 RESID 137 (V): -0.446 ----- ----- 0.495 ----- 0.124 RESID 138 (R): -3.126 ----- ----- -0.979 ----- 0.377 RESID 139 (L): -0.164 ----- ----- -0.712 ----- 0.187 RESID 140 (S): 3.066 ----- ----- -2.735 ----- 0.544 RESID 141 (K): -5.241 ----- ----- 0.571 ----- -0.356 RESID 142 (K): -1.327 ----- ----- -3.293 ----- -0.292 RESID 143 (M): -3.093 ----- ----- 0.216 ----- 0.121 RESID 144 (V): 0.548 ----- ----- 1.485 ----- -0.360 RESID 145 (D): 3.863 ----- ----- -1.142 ----- 1.249 RESID 146 (P): ----- -0.135 ----- -0.221 ----- ----- RESID 147 (E): -1.687 ----- ----- -0.581 ----- -0.079 RESID 148 (K): -1.429 ----- ----- -0.634 ----- 0.426 RESID 149 (P): ----- -0.048 ----- 0.355 ----- ----- RESID 150 (Q): 4.686 ----- ----- -0.461 ----- 1.058 RESID 151 (L): -2.453 ----- ----- -1.343 ----- -0.347 RESID 152 (G): -1.183 ----- ----- -0.369 ----- 0.027 RESID 153 (M): -0.178 ----- ----- -0.631 ----- 0.069 RESID 154 (I): -3.909 ----- ----- -0.299 ----- -0.588 RESID 155 (D): -9.295 ----- ----- 1.290 ----- -0.612 RESID 156 (R): -0.692 ----- ----- -0.327 ----- -0.337 RESID 157 (W): -3.489 ----- ----- 0.333 ----- 0.294 RESID 158 (Y): 0.069 ----- ----- -1.461 ----- 0.663 RESID 159 (H): -0.770 ----- ----- 1.848 ----- 1.267 RESID 160 (P): ----- -0.100 ----- 1.410 ----- ----- RESID 161 (G): -5.461 ----- ----- -0.630 ----- 0.595 RESID 162 (C): 0.561 ----- ----- -0.138 ----- -1.035 RESID 163 (F): 2.828 ----- ----- -0.920 ----- 0.021 RESID 164 (V): -3.738 ----- ----- 0.071 ----- -0.132 RESID 165 (K): -1.232 ----- ----- -0.577 ----- -0.452 RESID 166 (N): -0.097 ----- ----- -0.033 ----- -0.244 RESID 167 (R): -0.953 ----- ----- 0.343 ----- -0.392 RESID 168 (E): -1.019 ----- ----- -0.405 ----- -0.136 RESID 169 (E): 2.592 ----- ----- 0.536 ----- -0.130 RESID 170 (L): -0.932 ----- ----- 0.049 ----- -0.006 RESID 171 (G): -0.092 ----- ----- -0.488 ----- -0.051 RESID 172 (F): 2.354 ----- ----- 1.561 ----- -0.097 RESID 173 (R): 1.547 ----- ----- -0.844 ----- -1.657 RESID 174 (P): ----- -0.336 ----- -0.103 ----- ----- RESID 175 (E): -4.491 ----- ----- -0.243 ----- 0.290 RESID 176 (Y): 2.352 ----- ----- -5.548 ----- 0.419 RESID 177 (S): -4.244 ----- ----- -0.631 ----- -1.485 RESID 178 (A): -2.435 ----- ----- -1.393 ----- -0.095 RESID 179 (S): -4.703 ----- ----- -0.874 ----- -0.769 RESID 180 (Q): -0.926 ----- ----- 0.202 ----- 0.346 RESID 181 (L): -1.935 ----- ----- -0.110 ----- 0.173 RESID 182 (K): 3.427 ----- ----- 0.600 ----- 0.376 RESID 183 (G): -0.993 ----- ----- -0.501 ----- 0.219 RESID 184 (F): -0.461 ----- ----- -0.403 ----- -0.022 RESID 185 (S): -6.986 ----- ----- -0.953 ----- -0.415 RESID 186 (L): -0.887 ----- ----- 0.203 ----- 0.031 RESID 187 (L): -1.246 ----- ----- 0.371 ----- -0.152 RESID 188 (A): -1.794 ----- ----- -0.393 ----- 0.368 RESID 189 (T): 1.177 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.772 ----- ----- -0.349 ----- 0.852 RESID 191 (D): -0.707 ----- ----- -0.295 ----- -0.635 RESID 192 (K): 0.817 ----- ----- 0.374 ----- 0.344 RESID 193 (E): -3.878 ----- ----- -0.862 ----- 0.077 RESID 194 (A): -0.704 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.848 ----- ----- -0.593 ----- 0.356 RESID 196 (K): -0.336 ----- ----- -0.153 ----- 0.260 RESID 197 (K): -3.689 ----- ----- -0.927 ----- -0.508 RESID 198 (Q): -1.347 ----- ----- 0.026 ----- -0.379 RESID 199 (L): -4.627 ----- ----- -0.732 ----- -0.267 RESID 200 (P): ----- ----- ----- 0.237 ----- ----- RESID 201 (G): 2.693 ----- ----- 0.075 ----- 0.404 RESID 202 (V): 2.872 ----- ----- -1.737 ----- -0.034 RESID 203 (K): 4.735 ----- ----- 0.134 ----- 0.631 RESID 204 (S): 1.274 ----- ----- -2.099 ----- -0.230 RESID 205 (E): 4.281 ----- ----- 0.623 ----- 0.790 RESID 206 (G): 1.358 ----- ----- -0.672 ----- 0.017 RESID 207 (K): -1.388 ----- ----- -0.401 ----- -0.051 RESID 208 (R): 0.648 ----- ----- -0.719 ----- 0.501 RESID 209 (K): 3.387 ----- ----- 0.267 ----- -0.085 RESID 210 (G): 0.186 ----- ----- 0.133 ----- -0.054 RESID 211 (D): -0.734 ----- ----- -0.028 ----- 0.259 RESID 212 (E): -0.104 ----- ----- 0.208 ----- -0.069 RESID 213 (V): -3.637 ----- ----- -1.683 ----- 0.341 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 199 Average Difference: 0.783 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 4 Average Difference: 0.155 +/- 0.126 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 209 Average Difference: 0.391 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 199 Average Difference: -0.042 +/- 0.520 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.337 -0.288 RESID 4 (S): N 117.200 117.200 117.876 -0.676 RESID 4 (S): CA 58.033 58.033 58.116 -0.083 RESID 4 (S): H 8.517 8.517 8.516 0.001 RESID 5 (S): N 117.200 117.200 121.300 -4.100 RESID 5 (S): CA 57.862 57.862 57.857 0.005 RESID 5 (S): H 8.360 8.360 8.903 -0.543 RESID 6 (D): N 122.367 122.367 125.255 -2.888 RESID 6 (D): CA 53.834 53.834 53.979 -0.145 RESID 6 (D): H 8.319 8.319 8.131 0.188 RESID 7 (K): N 120.499 120.499 120.616 -0.117 RESID 7 (K): CA 55.812 55.812 57.034 -1.222 RESID 7 (K): H 8.147 8.147 8.073 0.074 RESID 8 (L): N 123.053 123.053 121.030 2.023 RESID 8 (L): CA 55.461 55.461 54.640 0.821 RESID 8 (L): H 8.763 8.763 8.616 0.147 RESID 9 (Y): N 110.539 110.539 116.605 -6.066 RESID 9 (Y): CA 53.925 53.925 56.474 -2.549 RESID 9 (Y): H 6.704 6.704 7.467 -0.763 RESID 10 (R): N 120.781 120.781 120.542 0.239 RESID 10 (R): CA 54.084 54.084 54.790 -0.706 RESID 10 (R): H 8.290 8.290 8.875 -0.585 RESID 11 (V): N 122.794 122.794 124.683 -1.889 RESID 11 (V): CA 58.094 58.094 59.656 -1.562 RESID 11 (V): H 8.878 8.878 8.792 0.086 RESID 12 (E): N 119.267 119.267 124.218 -4.951 RESID 12 (E): CA 54.241 54.241 54.769 -0.528 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.447 -0.635 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.359 -1.777 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.663 -0.477 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.005 3.789 RESID 16 (S): CA 56.576 56.576 56.534 0.042 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.680 2.298 RESID 17 (G): CA 45.130 45.130 45.015 0.115 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.855 -4.661 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.565 0.908 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.211 -0.506 RESID 19 (A): H 8.773 8.773 8.064 0.709 RESID 20 (S): N 116.692 116.692 117.870 -1.178 RESID 20 (S): CA 56.681 56.681 56.586 0.095 RESID 20 (S): H 8.589 8.589 8.292 0.297 RESID 21 (C): N 125.273 125.273 124.972 0.301 RESID 21 (C): CA 57.694 57.694 59.464 -1.770 RESID 21 (C): H 8.043 8.043 8.755 -0.712 RESID 22 (K): N 128.187 128.187 129.133 -0.946 RESID 22 (K): CA 55.880 55.880 57.446 -1.566 RESID 22 (K): H 8.556 8.556 8.104 0.452 RESID 23 (K): N 121.212 121.212 119.139 2.073 RESID 23 (K): CA 57.076 57.076 58.024 -0.948 RESID 23 (K): H 8.954 8.954 7.840 1.114 RESID 24 (C): N 116.990 116.990 116.866 0.124 RESID 24 (C): CA 58.788 58.788 57.837 0.950 RESID 24 (C): H 8.159 8.159 8.120 0.039 RESID 25 (S): N 116.069 116.069 113.922 2.147 RESID 25 (S): CA 61.034 61.034 60.205 0.829 RESID 25 (S): H 8.079 8.079 8.247 -0.168 RESID 26 (E): N 120.600 120.600 122.467 -1.867 RESID 26 (E): CA 55.136 55.136 56.759 -1.623 RESID 26 (E): H 8.249 8.249 7.547 0.702 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.774 0.060 RESID 27 (S): H 8.712 8.712 8.647 0.065 RESID 28 (I): N 126.595 126.595 123.530 3.065 RESID 28 (I): CA 58.173 58.173 58.654 -0.481 RESID 28 (I): H 8.420 8.420 9.035 -0.615 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.395 1.668 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.285 0.427 RESID 31 (D): N 120.020 120.020 120.013 0.007 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.913 0.218 RESID 32 (S): N 115.746 115.746 114.671 1.075 RESID 32 (S): CA 58.427 58.427 58.348 0.079 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.539 -2.442 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.710 0.098 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.079 -0.584 RESID 34 (R): H 9.076 9.076 8.592 0.484 RESID 35 (M): N 118.607 118.607 119.350 -0.743 RESID 35 (M): CA 53.003 53.003 54.395 -1.392 RESID 35 (M): H 8.521 8.521 8.644 -0.123 RESID 36 (A): N 123.494 123.494 122.130 1.364 RESID 36 (A): CA 49.299 49.299 50.121 -0.822 RESID 36 (A): H 9.440 9.440 8.858 0.582 RESID 37 (I): N 116.136 116.136 122.193 -6.057 RESID 37 (I): CA 59.805 59.805 59.906 -0.101 RESID 37 (I): H 7.849 7.849 8.171 -0.322 RESID 38 (M): N 125.094 125.094 128.970 -3.876 RESID 38 (M): CA 52.292 52.292 56.095 -3.803 RESID 38 (M): H 8.242 8.242 8.551 -0.309 RESID 39 (V): N 121.400 121.400 119.757 1.643 RESID 39 (V): CA 59.383 59.383 61.221 -1.837 RESID 39 (V): H 8.523 8.523 7.918 0.605 RESID 40 (Q): N 123.935 123.935 126.477 -2.542 RESID 40 (Q): CA 55.578 55.578 56.183 -0.605 RESID 40 (Q): H 8.402 8.402 8.641 -0.239 RESID 42 (P): CA 62.881 62.881 64.754 -1.873 RESID 43 (M): N 116.094 116.094 116.126 -0.032 RESID 43 (M): CA 55.596 55.596 56.109 -0.513 RESID 43 (M): H 8.014 8.014 7.790 0.224 RESID 44 (F): N 115.285 115.285 114.452 0.833 RESID 44 (F): CA 54.826 54.826 55.600 -0.774 RESID 44 (F): H 7.038 7.038 7.056 -0.018 RESID 45 (D): N 118.794 118.794 122.865 -4.071 RESID 45 (D): CA 53.162 53.162 55.425 -2.263 RESID 45 (D): H 8.373 8.373 8.628 -0.255 RESID 46 (G): N 110.990 110.990 109.471 1.519 RESID 46 (G): CA 44.234 44.234 44.927 -0.693 RESID 46 (G): H 7.382 7.382 8.151 -0.769 RESID 47 (K): N 116.894 116.894 121.260 -4.366 RESID 47 (K): CA 54.030 54.030 55.382 -1.352 RESID 47 (K): H 8.049 8.049 8.311 -0.262 RESID 48 (V): N 116.436 116.436 124.889 -8.453 RESID 48 (V): CA 56.703 56.703 57.946 -1.243 RESID 48 (V): H 8.920 8.920 8.796 0.124 RESID 49 (P): CA 61.596 61.596 61.424 0.172 RESID 50 (H): N 124.294 124.294 123.065 1.229 RESID 50 (H): CA 53.907 53.907 54.903 -0.996 RESID 50 (H): H 8.678 8.678 7.592 1.086 RESID 51 (W): N 121.479 121.479 124.347 -2.868 RESID 51 (W): CA 57.129 57.129 56.792 0.337 RESID 51 (W): H 8.756 8.756 8.161 0.595 RESID 52 (Y): N 114.163 114.163 115.602 -1.439 RESID 52 (Y): CA 56.066 56.066 57.344 -1.278 RESID 52 (Y): H 9.313 9.313 9.173 0.140 RESID 53 (H): N 118.763 118.763 120.662 -1.899 RESID 53 (H): CA 59.604 59.604 58.146 1.458 RESID 53 (H): H 8.838 8.838 8.387 0.451 RESID 54 (F): N 123.038 123.038 124.308 -1.270 RESID 54 (F): CA 63.458 63.458 62.467 0.991 RESID 54 (F): H 8.501 8.501 8.282 0.219 RESID 55 (S): N 108.978 108.978 114.942 -5.964 RESID 55 (S): CA 61.219 61.219 61.665 -0.446 RESID 55 (S): H 9.170 9.170 8.637 0.533 RESID 56 (C): N 119.739 119.739 121.560 -1.821 RESID 56 (C): CA 62.790 62.790 62.244 0.546 RESID 56 (C): H 7.016 7.016 8.285 -1.269 RESID 57 (F): N 117.761 117.761 121.771 -4.010 RESID 57 (F): CA 60.929 60.929 61.648 -0.719 RESID 57 (F): H 8.017 8.017 8.066 -0.049 RESID 58 (W): N 114.702 114.702 114.224 0.478 RESID 58 (W): CA 56.453 56.453 57.793 -1.340 RESID 58 (W): H 6.496 6.496 7.511 -1.015 RESID 59 (K): N 117.393 117.393 118.553 -1.160 RESID 59 (K): CA 56.514 56.514 58.053 -1.539 RESID 59 (K): H 7.539 7.539 7.619 -0.080 RESID 60 (V): N 114.682 114.682 117.755 -3.073 RESID 60 (V): CA 62.105 62.105 62.817 -0.712 RESID 60 (V): H 7.072 7.072 7.422 -0.350 RESID 61 (G): N 105.827 105.827 106.742 -0.915 RESID 61 (G): CA 45.394 45.394 44.715 0.680 RESID 61 (G): H 7.428 7.428 7.502 -0.074 RESID 62 (H): N 119.294 119.294 119.925 -0.631 RESID 62 (H): CA 55.540 55.540 56.811 -1.271 RESID 62 (H): H 7.560 7.560 7.839 -0.279 RESID 63 (S): N 116.800 116.800 117.468 -0.668 RESID 63 (S): CA 57.052 57.052 57.189 -0.137 RESID 63 (S): H 8.374 8.374 8.345 0.029 RESID 64 (I): N 125.724 125.724 121.255 4.469 RESID 64 (I): CA 60.192 60.192 60.998 -0.806 RESID 64 (I): H 8.765 8.765 8.765 -0.000 RESID 65 (R): N 126.352 126.352 125.968 0.384 RESID 65 (R): CA 56.787 56.787 56.295 0.492 RESID 65 (R): H 8.989 8.989 8.841 0.148 RESID 66 (H): N 115.852 115.852 117.404 -1.552 RESID 66 (H): CA 51.801 51.801 52.663 -0.863 RESID 66 (H): H 8.828 8.828 7.863 0.965 RESID 67 (P): CA 65.218 65.218 65.308 -0.090 RESID 68 (D): N 110.757 110.757 116.317 -5.560 RESID 68 (D): CA 54.924 54.924 56.366 -1.442 RESID 68 (D): H 8.534 8.534 8.365 0.169 RESID 69 (V): N 114.622 114.622 113.346 1.276 RESID 69 (V): CA 62.228 62.228 63.683 -1.455 RESID 69 (V): H 7.165 7.165 7.161 0.004 RESID 70 (E): N 115.759 115.759 119.719 -3.960 RESID 70 (E): CA 57.436 57.436 57.840 -0.404 RESID 70 (E): H 7.841 7.841 7.935 -0.094 RESID 71 (V): N 117.015 117.015 118.891 -1.876 RESID 71 (V): CA 60.245 60.245 61.062 -0.817 RESID 71 (V): H 7.807 7.807 7.911 -0.104 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.201 0.506 RESID 72 (D): H 9.015 9.015 8.964 0.051 RESID 73 (G): N 112.946 112.946 113.495 -0.549 RESID 73 (G): CA 44.920 44.920 46.150 -1.230 RESID 73 (G): H 8.675 8.675 8.767 -0.092 RESID 74 (F): N 122.533 122.533 123.143 -0.610 RESID 74 (F): CA 62.193 62.193 61.714 0.479 RESID 74 (F): H 7.634 7.634 7.696 -0.062 RESID 75 (S): N 109.154 109.154 112.708 -3.554 RESID 75 (S): CA 60.174 60.174 60.664 -0.490 RESID 75 (S): H 8.686 8.686 8.846 -0.160 RESID 76 (E): N 118.000 118.000 119.141 -1.141 RESID 76 (E): CA 55.987 55.987 56.303 -0.316 RESID 76 (E): H 7.404 7.404 7.534 -0.130 RESID 77 (L): N 118.235 118.235 119.920 -1.685 RESID 77 (L): CA 53.829 53.829 54.763 -0.934 RESID 77 (L): H 7.058 7.058 7.287 -0.230 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.419 0.199 RESID 79 (W): N 124.564 124.564 124.715 -0.151 RESID 79 (W): CA 61.693 61.693 60.924 0.769 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.688 -0.963 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.133 2.143 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.648 -3.905 RESID 83 (Q): CA 57.550 57.550 58.102 -0.552 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.002 2.051 RESID 85 (V): CA 67.173 67.173 67.778 -0.605 RESID 85 (V): H 8.460 8.460 8.174 0.286 RESID 86 (K): N 118.221 118.221 120.466 -2.245 RESID 86 (K): CA 60.312 60.312 60.255 0.057 RESID 86 (K): H 8.280 8.280 8.061 0.219 RESID 87 (K): N 117.522 117.522 119.022 -1.500 RESID 87 (K): CA 58.507 58.507 59.653 -1.146 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 116.736 -0.719 RESID 88 (T): CA 66.081 66.081 66.188 -0.107 RESID 88 (T): H 7.837 7.837 8.196 -0.359 RESID 89 (A): N 123.210 123.210 122.982 0.228 RESID 89 (A): CA 54.197 54.197 55.011 -0.814 RESID 89 (A): H 7.830 7.830 7.870 -0.040 RESID 90 (E): N 116.765 116.765 119.630 -2.865 RESID 90 (E): CA 57.866 57.866 58.718 -0.852 RESID 90 (E): H 7.712 7.712 7.454 0.258 RESID 91 (A): N 120.568 120.568 119.752 0.816 RESID 91 (A): CA 52.512 52.512 54.289 -1.777 RESID 91 (A): H 7.473 7.473 7.921 -0.448 RESID 92 (G): N 106.372 106.372 106.322 0.050 RESID 92 (G): CA 45.200 45.200 44.648 0.552 RESID 92 (G): H 7.896 7.896 7.846 0.050 RESID 93 (G): N 106.355 106.355 108.929 -2.574 RESID 93 (G): CA 44.404 44.404 44.799 -0.395 RESID 93 (G): H 7.772 7.772 8.276 -0.504 RESID 94 (V): N 118.147 118.147 119.252 -1.105 RESID 94 (V): CA 61.921 61.921 63.350 -1.429 RESID 94 (V): H 7.838 7.838 7.942 -0.104 RESID 95 (T): N 116.905 116.905 121.772 -4.867 RESID 95 (T): CA 61.544 61.544 61.839 -0.295 RESID 95 (T): H 8.147 8.147 8.392 -0.245 RESID 96 (G): N 110.815 110.815 109.449 1.366 RESID 96 (G): CA 44.858 44.858 45.269 -0.411 RESID 96 (G): H 8.318 8.318 7.849 0.469 RESID 97 (K): N 120.781 120.781 120.922 -0.141 RESID 97 (K): CA 55.966 55.966 56.663 -0.696 RESID 97 (K): H 8.245 8.245 8.360 -0.115 RESID 98 (G): N 109.911 109.911 110.622 -0.711 RESID 98 (G): CA 45.016 45.016 44.547 0.469 RESID 98 (G): H 8.485 8.485 8.358 0.127 RESID 99 (Q): N 119.745 119.745 120.014 -0.269 RESID 99 (Q): CA 55.478 55.478 56.160 -0.682 RESID 99 (Q): H 8.291 8.291 8.420 -0.129 RESID 100 (D): N 120.767 120.767 120.912 -0.145 RESID 100 (D): CA 54.258 54.258 54.401 -0.143 RESID 100 (D): H 8.372 8.372 8.529 -0.157 RESID 101 (G): N 108.642 108.642 107.081 1.561 RESID 101 (G): CA 45.087 45.087 44.531 0.556 RESID 101 (G): H 8.273 8.273 8.041 0.232 RESID 102 (I): N 119.653 119.653 117.751 1.902 RESID 102 (I): CA 61.114 61.114 60.129 0.985 RESID 102 (I): H 7.990 7.990 8.080 -0.090 RESID 103 (G): N 112.288 112.288 109.940 2.348 RESID 103 (G): CA 44.990 44.990 45.088 -0.098 RESID 103 (G): H 8.517 8.517 8.437 0.080 RESID 104 (S): N 115.552 115.552 115.808 -0.256 RESID 104 (S): CA 58.120 58.120 58.369 -0.249 RESID 104 (S): H 8.163 8.163 8.139 0.024 RESID 105 (K): N 122.601 122.601 121.128 1.473 RESID 105 (K): CA 56.058 56.058 55.780 0.278 RESID 105 (K): H 8.337 8.337 7.666 0.671 RESID 106 (A): N 124.219 124.219 125.956 -1.737 RESID 106 (A): CA 52.213 52.213 53.007 -0.794 RESID 106 (A): H 8.153 8.153 8.288 -0.135 RESID 107 (E): N 119.472 119.472 119.248 0.224 RESID 107 (E): CA 55.794 55.794 56.955 -1.161 RESID 107 (E): H 8.239 8.239 8.223 0.016 RESID 108 (K): N 123.677 123.677 124.550 -0.873 RESID 108 (K): CA 56.383 56.383 56.374 0.009 RESID 108 (K): H 8.605 8.605 8.344 0.261 RESID 109 (T): N 115.958 115.958 118.186 -2.228 RESID 109 (T): CA 62.041 62.041 61.637 0.404 RESID 109 (T): H 8.021 8.021 8.115 -0.094 RESID 110 (L): N 127.056 127.056 126.062 0.994 RESID 110 (L): CA 54.258 54.258 54.996 -0.738 RESID 110 (L): H 8.920 8.920 8.182 0.738 RESID 111 (G): N 106.863 106.863 108.955 -2.092 RESID 111 (G): CA 45.622 45.622 45.832 -0.210 RESID 111 (G): H 8.418 8.418 8.540 -0.122 RESID 112 (D): N 115.365 115.365 118.543 -3.178 RESID 112 (D): CA 53.565 53.565 53.659 -0.094 RESID 112 (D): H 8.680 8.680 8.327 0.353 RESID 113 (F): N 115.749 115.749 117.937 -2.188 RESID 113 (F): CA 56.112 56.112 56.353 -0.241 RESID 113 (F): H 7.232 7.232 7.526 -0.294 RESID 114 (A): N 123.603 123.603 124.674 -1.071 RESID 114 (A): CA 50.537 50.537 50.418 0.119 RESID 114 (A): H 8.392 8.392 8.807 -0.415 RESID 115 (A): N 118.473 118.473 122.507 -4.034 RESID 115 (A): CA 50.203 50.203 50.763 -0.560 RESID 115 (A): H 8.616 8.616 8.536 0.080 RESID 116 (E): N 114.847 114.847 121.074 -6.227 RESID 116 (E): CA 54.311 54.311 54.914 -0.603 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.125 -2.826 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.346 -1.760 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.131 -2.279 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.459 3.891 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.584 -4.590 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.735 3.659 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.576 -0.074 RESID 125 (C): CA 57.197 57.197 58.587 -1.390 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.610 0.784 RESID 126 (K): CA 55.136 55.136 56.485 -1.349 RESID 126 (K): H 8.638 8.638 8.111 0.527 RESID 127 (G): N 111.594 111.594 107.449 4.145 RESID 127 (G): CA 45.534 45.534 46.017 -0.483 RESID 127 (G): H 9.154 9.154 7.666 1.488 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.433 -0.137 RESID 129 (M): CA 56.505 56.505 56.606 -0.101 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.704 -1.170 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.751 -3.279 RESID 131 (K): CA 56.014 56.014 56.878 -0.864 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.666 -2.425 RESID 132 (I): CA 60.376 60.376 60.899 -0.523 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.107 1.091 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.435 -1.224 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.879 -2.680 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.608 0.481 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.593 -3.123 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.759 -0.144 RESID 139 (L): CA 52.424 52.424 53.142 -0.718 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.565 3.201 RESID 140 (S): CA 54.504 54.504 57.180 -2.676 RESID 140 (S): H 9.278 9.278 8.726 0.552 RESID 141 (K): N 118.714 118.714 124.461 -5.747 RESID 141 (K): CA 54.680 54.680 54.354 0.326 RESID 141 (K): H 7.840 7.840 8.097 -0.257 RESID 142 (K): N 126.494 126.494 124.928 1.566 RESID 142 (K): CA 54.522 54.522 57.457 -2.935 RESID 142 (K): H 8.063 8.063 8.048 0.015 RESID 143 (M): N 119.894 119.894 122.844 -2.950 RESID 143 (M): CA 54.675 54.675 54.455 0.220 RESID 143 (M): H 8.804 8.804 8.779 0.025 RESID 144 (V): N 122.028 122.028 122.217 -0.189 RESID 144 (V): CA 61.645 61.645 61.359 0.286 RESID 144 (V): H 8.193 8.193 8.564 -0.371 RESID 145 (D): N 131.694 131.694 128.227 3.467 RESID 145 (D): CA 50.326 50.326 51.768 -1.442 RESID 145 (D): H 9.811 9.811 8.591 1.220 RESID 146 (P): HA 4.108 4.108 4.212 -0.104 RESID 146 (P): CA 64.107 64.107 64.614 -0.507 RESID 147 (E): N 115.294 115.294 116.829 -1.535 RESID 147 (E): CA 56.541 56.541 57.131 -0.590 RESID 147 (E): H 8.320 8.320 8.232 0.088 RESID 148 (K): N 117.929 117.929 118.721 -0.792 RESID 148 (K): CA 53.097 53.097 53.126 -0.028 RESID 148 (K): H 7.660 7.660 7.288 0.372 RESID 149 (P): HA 4.233 4.233 4.276 -0.043 RESID 149 (P): CA 64.886 64.886 64.677 0.209 RESID 150 (Q): N 119.531 119.531 114.519 5.012 RESID 150 (Q): CA 56.883 56.883 57.318 -0.435 RESID 150 (Q): H 9.378 9.378 8.267 1.111 RESID 151 (L): N 117.441 117.441 119.821 -2.380 RESID 151 (L): CA 54.333 54.333 55.581 -1.248 RESID 151 (L): H 7.142 7.142 7.475 -0.333 RESID 152 (G): N 103.991 103.991 105.316 -1.325 RESID 152 (G): CA 44.272 44.272 44.477 -0.205 RESID 152 (G): H 7.441 7.441 7.361 0.080 RESID 153 (M): N 120.094 120.094 119.689 0.405 RESID 153 (M): CA 55.456 55.456 56.666 -1.210 RESID 153 (M): H 8.224 8.224 8.339 -0.115 RESID 154 (I): N 121.419 121.419 125.077 -3.658 RESID 154 (I): CA 58.867 58.867 58.968 -0.100 RESID 154 (I): H 8.168 8.168 8.589 -0.421 RESID 155 (D): N 118.739 118.739 128.399 -9.660 RESID 155 (D): CA 55.803 55.803 54.551 1.252 RESID 155 (D): H 7.966 7.966 8.597 -0.631 RESID 156 (R): N 123.603 123.603 124.274 -0.671 RESID 156 (R): CA 54.689 54.689 55.025 -0.336 RESID 156 (R): H 7.803 7.803 8.133 -0.330 RESID 157 (W): N 122.394 122.394 125.908 -3.514 RESID 157 (W): CA 56.769 56.769 56.436 0.333 RESID 157 (W): H 8.527 8.527 8.238 0.289 RESID 158 (Y): N 114.400 114.400 114.350 0.050 RESID 158 (Y): CA 56.389 56.389 57.858 -1.469 RESID 158 (Y): H 9.752 9.752 9.093 0.659 RESID 159 (H): N 120.603 120.603 121.407 -0.804 RESID 159 (H): CA 57.330 57.330 55.456 1.874 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.166 -0.623 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.300 -0.134 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.012 2.823 RESID 163 (F): CA 60.820 60.820 61.747 -0.927 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.597 -3.739 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.713 -1.240 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.734 -0.085 RESID 166 (N): CA 52.635 52.635 52.678 -0.044 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.125 0.356 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.518 -1.009 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.556 -0.132 RESID 169 (E): N 122.739 122.739 120.568 2.171 RESID 169 (E): CA 58.892 58.892 58.604 0.288 RESID 169 (E): H 8.395 8.395 8.465 -0.070 RESID 170 (L): N 115.955 115.955 116.069 -0.114 RESID 170 (L): CA 54.925 54.925 54.885 0.040 RESID 170 (L): H 7.761 7.761 7.769 -0.008 RESID 171 (G): N 106.618 106.618 106.376 0.242 RESID 171 (G): CA 45.188 45.188 45.522 -0.334 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.319 2.419 RESID 172 (F): CA 57.734 57.734 56.078 1.656 RESID 172 (F): H 8.125 8.125 8.190 -0.065 RESID 173 (R): N 126.794 126.794 125.237 1.557 RESID 173 (R): CA 55.154 55.154 55.993 -0.839 RESID 173 (R): H 5.925 5.925 7.576 -1.651 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.243 -0.080 RESID 175 (E): N 112.619 112.619 117.054 -4.435 RESID 175 (E): CA 56.944 56.944 57.002 -0.058 RESID 175 (E): H 8.966 8.966 8.516 0.450 RESID 176 (Y): N 122.386 122.386 119.504 2.882 RESID 176 (Y): CA 52.993 52.993 58.782 -5.789 RESID 176 (Y): H 7.514 7.514 7.074 0.440 RESID 177 (S): N 112.252 112.252 116.576 -4.324 RESID 177 (S): CA 55.415 55.415 56.056 -0.641 RESID 177 (S): H 8.126 8.126 9.630 -1.504 RESID 178 (A): N 121.897 121.897 124.338 -2.441 RESID 178 (A): CA 53.959 53.959 55.355 -1.396 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.074 -4.711 RESID 179 (S): CA 58.892 58.892 59.768 -0.876 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.298 -0.958 RESID 180 (Q): CA 55.953 55.953 55.761 0.192 RESID 180 (Q): H 7.598 7.598 7.252 0.346 RESID 181 (L): N 119.508 119.508 121.409 -1.901 RESID 181 (L): CA 55.136 55.136 55.231 -0.095 RESID 181 (L): H 7.652 7.652 7.474 0.178 RESID 182 (K): N 128.519 128.519 125.107 3.412 RESID 182 (K): CA 58.640 58.640 58.040 0.600 RESID 182 (K): H 9.088 9.088 8.685 0.403 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.393 -0.491 RESID 183 (G): H 8.929 8.929 8.710 0.219 RESID 184 (F): N 122.827 122.827 123.295 -0.468 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.558 -6.905 RESID 185 (S): CA 60.578 60.578 61.415 -0.837 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.438 0.260 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.089 -1.290 RESID 187 (L): CA 54.130 54.130 53.764 0.366 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.065 -1.813 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.395 0.358 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.252 -1.767 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.282 -0.701 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.712 0.376 RESID 192 (K): H 8.213 8.213 7.873 0.340 RESID 193 (E): N 115.800 115.800 119.687 -3.887 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.717 0.358 RESID 196 (K): N 118.919 118.919 119.254 -0.335 RESID 196 (K): CA 59.454 59.454 59.603 -0.149 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.984 -3.686 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.826 -0.504 RESID 198 (Q): N 115.826 115.826 117.165 -1.339 RESID 198 (Q): CA 57.281 57.281 57.245 0.035 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.472 -4.644 RESID 199 (L): CA 51.380 51.380 52.097 -0.717 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 63.788 -0.261 RESID 201 (G): N 108.409 108.409 107.828 0.581 RESID 201 (G): CA 44.297 44.297 45.681 -1.384 RESID 201 (G): H 8.370 8.370 8.671 -0.301 RESID 202 (V): N 120.044 120.044 117.654 2.390 RESID 202 (V): CA 61.298 61.298 62.631 -1.333 RESID 202 (V): H 8.050 8.050 7.752 0.298 RESID 203 (K): N 124.891 124.891 120.311 4.580 RESID 203 (K): CA 55.636 55.636 56.904 -1.268 RESID 203 (K): H 8.350 8.350 8.071 0.279 RESID 204 (S): N 117.895 117.895 113.818 4.077 RESID 204 (S): CA 57.849 57.849 57.764 0.085 RESID 204 (S): H 8.375 8.375 7.683 0.692 RESID 205 (E): N 123.136 123.136 124.596 -1.460 RESID 205 (E): CA 56.237 56.237 56.518 -0.281 RESID 205 (E): H 8.516 8.516 8.476 0.040 RESID 206 (G): N 109.546 109.546 107.025 2.521 RESID 206 (G): CA 44.867 44.867 44.808 0.059 RESID 206 (G): H 8.378 8.378 8.329 0.049 RESID 207 (K): N 120.795 120.795 121.219 -0.424 RESID 207 (K): CA 55.675 55.675 57.111 -1.436 RESID 207 (K): H 8.120 8.120 8.447 -0.327 RESID 208 (R): N 122.719 122.719 119.935 2.784 RESID 208 (R): CA 55.610 55.610 55.995 -0.385 RESID 208 (R): H 8.403 8.403 7.867 0.536 RESID 209 (K): N 122.771 122.771 124.134 -1.363 RESID 209 (K): CA 56.294 56.294 56.993 -0.699 RESID 209 (K): H 8.344 8.344 8.668 -0.324 RESID 210 (G): N 110.488 110.488 114.458 -3.970 RESID 210 (G): CA 45.060 45.060 44.804 0.256 RESID 210 (G): H 8.587 8.587 8.708 -0.121 RESID 211 (D): N 120.011 120.011 120.212 -0.201 RESID 211 (D): CA 53.933 53.933 52.676 1.257 RESID 211 (D): H 8.192 8.192 8.469 -0.277 RESID 212 (E): N 120.328 120.328 119.214 1.114 RESID 212 (E): CA 56.435 56.435 56.742 -0.307 RESID 212 (E): H 8.386 8.386 7.995 0.391 RESID 213 (V): N 119.504 119.504 122.317 -2.813 RESID 213 (V): CA 61.539 61.539 63.081 -1.542 RESID 213 (V): H 8.070 8.070 8.433 -0.363 N HA C CA CB H RESID 4 (S): -0.676 ----- ----- -0.083 ----- 0.001 RESID 5 (S): -4.100 ----- ----- 0.005 ----- -0.543 RESID 6 (D): -2.888 ----- ----- -0.145 ----- 0.188 RESID 7 (K): -0.117 ----- ----- -1.222 ----- 0.074 RESID 8 (L): 2.023 ----- ----- 0.821 ----- 0.147 RESID 9 (Y): -6.066 ----- ----- -2.549 ----- -0.763 RESID 10 (R): 0.239 ----- ----- -0.706 ----- -0.585 RESID 11 (V): -1.889 ----- ----- -1.562 ----- 0.086 RESID 12 (E): -4.951 ----- ----- -0.528 ----- 0.018 RESID 13 (Y): -1.900 ----- ----- -0.635 ----- -0.562 RESID 14 (A): -1.777 ----- ----- 0.868 ----- 0.643 RESID 15 (K): -1.792 ----- ----- -0.477 ----- -1.952 RESID 16 (S): 3.789 ----- ----- 0.042 ----- 0.312 RESID 17 (G): 2.298 ----- ----- 0.115 ----- 0.428 RESID 18 (R): -4.661 ----- ----- -0.099 ----- 0.908 RESID 19 (A): 0.962 ----- ----- -0.506 ----- 0.709 RESID 20 (S): -1.178 ----- ----- 0.095 ----- 0.297 RESID 21 (C): 0.301 ----- ----- -1.770 ----- -0.712 RESID 22 (K): -0.946 ----- ----- -1.566 ----- 0.452 RESID 23 (K): 2.073 ----- ----- -0.948 ----- 1.114 RESID 24 (C): 0.124 ----- ----- 0.950 ----- 0.039 RESID 25 (S): 2.147 ----- ----- 0.829 ----- -0.168 RESID 26 (E): -1.867 ----- ----- -1.623 ----- 0.702 RESID 27 (S): 0.540 ----- ----- 0.060 ----- 0.065 RESID 28 (I): 3.065 ----- ----- -0.481 ----- -0.615 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.668 ----- ----- -0.185 ----- 0.427 RESID 31 (D): 0.007 ----- ----- 1.101 ----- 0.218 RESID 32 (S): 1.075 ----- ----- 0.079 ----- 0.137 RESID 33 (L): -2.442 ----- ----- 0.372 ----- 0.098 RESID 34 (R): 0.121 ----- ----- -0.584 ----- 0.484 RESID 35 (M): -0.743 ----- ----- -1.392 ----- -0.123 RESID 36 (A): 1.364 ----- ----- -0.822 ----- 0.582 RESID 37 (I): -6.057 ----- ----- -0.101 ----- -0.322 RESID 38 (M): -3.876 ----- ----- -3.803 ----- -0.309 RESID 39 (V): 1.643 ----- ----- -1.837 ----- 0.605 RESID 40 (Q): -2.542 ----- ----- -0.605 ----- -0.239 RESID 42 (P): ----- ----- ----- -1.873 ----- ----- RESID 43 (M): -0.032 ----- ----- -0.513 ----- 0.224 RESID 44 (F): 0.833 ----- ----- -0.774 ----- -0.018 RESID 45 (D): -4.071 ----- ----- -2.263 ----- -0.255 RESID 46 (G): 1.519 ----- ----- -0.693 ----- -0.769 RESID 47 (K): -4.366 ----- ----- -1.352 ----- -0.262 RESID 48 (V): -8.453 ----- ----- -1.243 ----- 0.124 RESID 49 (P): ----- ----- ----- 0.172 ----- ----- RESID 50 (H): 1.229 ----- ----- -0.996 ----- 1.086 RESID 51 (W): -2.868 ----- ----- 0.337 ----- 0.595 RESID 52 (Y): -1.439 ----- ----- -1.278 ----- 0.140 RESID 53 (H): -1.899 ----- ----- 1.458 ----- 0.451 RESID 54 (F): -1.270 ----- ----- 0.991 ----- 0.219 RESID 55 (S): -5.964 ----- ----- -0.446 ----- 0.533 RESID 56 (C): -1.821 ----- ----- 0.546 ----- -1.269 RESID 57 (F): -4.010 ----- ----- -0.719 ----- -0.049 RESID 58 (W): 0.478 ----- ----- -1.340 ----- -1.015 RESID 59 (K): -1.160 ----- ----- -1.539 ----- -0.080 RESID 60 (V): -3.073 ----- ----- -0.712 ----- -0.350 RESID 61 (G): -0.915 ----- ----- 0.680 ----- -0.074 RESID 62 (H): -0.631 ----- ----- -1.271 ----- -0.279 RESID 63 (S): -0.668 ----- ----- -0.137 ----- 0.029 RESID 64 (I): 4.469 ----- ----- -0.806 ----- -0.000 RESID 65 (R): 0.384 ----- ----- 0.492 ----- 0.148 RESID 66 (H): -1.552 ----- ----- -0.863 ----- 0.965 RESID 67 (P): ----- ----- ----- -0.090 ----- ----- RESID 68 (D): -5.560 ----- ----- -1.442 ----- 0.169 RESID 69 (V): 1.276 ----- ----- -1.455 ----- 0.004 RESID 70 (E): -3.960 ----- ----- -0.404 ----- -0.094 RESID 71 (V): -1.876 ----- ----- -0.817 ----- -0.104 RESID 72 (D): 2.775 ----- ----- 0.506 ----- 0.051 RESID 73 (G): -0.549 ----- ----- -1.230 ----- -0.092 RESID 74 (F): -0.610 ----- ----- 0.479 ----- -0.062 RESID 75 (S): -3.554 ----- ----- -0.490 ----- -0.160 RESID 76 (E): -1.141 ----- ----- -0.316 ----- -0.130 RESID 77 (L): -1.685 ----- ----- -0.934 ----- -0.230 RESID 78 (R): -0.735 ----- ----- 0.358 ----- 0.199 RESID 79 (W): -0.151 ----- ----- 0.769 ----- 0.048 RESID 80 (D): -0.342 ----- ----- -0.702 ----- 0.295 RESID 81 (D): -0.963 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.143 ----- ----- 0.445 ----- 0.368 RESID 83 (Q): -3.905 ----- ----- -0.552 ----- -0.091 RESID 84 (K): -1.371 ----- ----- -0.717 ----- -0.547 RESID 85 (V): 2.051 ----- ----- -0.605 ----- 0.286 RESID 86 (K): -2.245 ----- ----- 0.057 ----- 0.219 RESID 87 (K): -1.500 ----- ----- -1.146 ----- 0.348 RESID 88 (T): -0.719 ----- ----- -0.107 ----- -0.359 RESID 89 (A): 0.228 ----- ----- -0.814 ----- -0.040 RESID 90 (E): -2.865 ----- ----- -0.852 ----- 0.258 RESID 91 (A): 0.816 ----- ----- -1.777 ----- -0.448 RESID 92 (G): 0.050 ----- ----- 0.552 ----- 0.050 RESID 93 (G): -2.574 ----- ----- -0.395 ----- -0.504 RESID 94 (V): -1.105 ----- ----- -1.429 ----- -0.104 RESID 95 (T): -4.867 ----- ----- -0.295 ----- -0.245 RESID 96 (G): 1.366 ----- ----- -0.411 ----- 0.469 RESID 97 (K): -0.141 ----- ----- -0.696 ----- -0.115 RESID 98 (G): -0.711 ----- ----- 0.469 ----- 0.127 RESID 99 (Q): -0.269 ----- ----- -0.682 ----- -0.129 RESID 100 (D): -0.145 ----- ----- -0.143 ----- -0.157 RESID 101 (G): 1.561 ----- ----- 0.556 ----- 0.232 RESID 102 (I): 1.902 ----- ----- 0.985 ----- -0.090 RESID 103 (G): 2.348 ----- ----- -0.098 ----- 0.080 RESID 104 (S): -0.256 ----- ----- -0.249 ----- 0.024 RESID 105 (K): 1.473 ----- ----- 0.278 ----- 0.671 RESID 106 (A): -1.737 ----- ----- -0.794 ----- -0.135 RESID 107 (E): 0.224 ----- ----- -1.161 ----- 0.016 RESID 108 (K): -0.873 ----- ----- 0.009 ----- 0.261 RESID 109 (T): -2.228 ----- ----- 0.404 ----- -0.094 RESID 110 (L): 0.994 ----- ----- -0.738 ----- 0.738 RESID 111 (G): -2.092 ----- ----- -0.210 ----- -0.122 RESID 112 (D): -3.178 ----- ----- -0.094 ----- 0.353 RESID 113 (F): -2.188 ----- ----- -0.241 ----- -0.294 RESID 114 (A): -1.071 ----- ----- 0.119 ----- -0.415 RESID 115 (A): -4.034 ----- ----- -0.560 ----- 0.080 RESID 116 (E): -6.227 ----- ----- -0.603 ----- 0.349 RESID 117 (Y): -2.826 ----- ----- -0.347 ----- -0.505 RESID 118 (A): -1.760 ----- ----- 0.581 ----- 0.591 RESID 119 (K): -2.279 ----- ----- -0.506 ----- -1.992 RESID 120 (S): 3.891 ----- ----- -0.284 ----- 0.168 RESID 122 (R): -4.590 ----- ----- 0.150 ----- 1.114 RESID 123 (S): 3.776 ----- ----- -0.296 ----- 1.759 RESID 124 (T): 3.659 ----- ----- -0.152 ----- 0.793 RESID 125 (C): -0.074 ----- ----- -1.390 ----- -0.227 RESID 126 (K): 0.784 ----- ----- -1.349 ----- 0.527 RESID 127 (G): 4.145 ----- ----- -0.483 ----- 1.488 RESID 128 (C): 2.057 ----- ----- 0.771 ----- 0.411 RESID 129 (M): -0.137 ----- ----- -0.101 ----- -0.077 RESID 130 (E): -0.918 ----- ----- -1.170 ----- 0.825 RESID 131 (K): -3.279 ----- ----- -0.864 ----- 0.011 RESID 132 (I): -2.425 ----- ----- -0.523 ----- 0.150 RESID 133 (E): 1.750 ----- ----- 1.091 ----- 0.160 RESID 134 (K): -1.224 ----- ----- -0.131 ----- -0.325 RESID 135 (G): -1.335 ----- ----- -0.017 ----- 0.011 RESID 136 (Q): -2.680 ----- ----- -1.711 ----- -0.191 RESID 137 (V): -0.452 ----- ----- 0.481 ----- 0.124 RESID 138 (R): -3.123 ----- ----- -0.986 ----- 0.377 RESID 139 (L): -0.144 ----- ----- -0.718 ----- 0.181 RESID 140 (S): 3.201 ----- ----- -2.676 ----- 0.552 RESID 141 (K): -5.747 ----- ----- 0.326 ----- -0.257 RESID 142 (K): 1.566 ----- ----- -2.935 ----- 0.015 RESID 143 (M): -2.950 ----- ----- 0.220 ----- 0.025 RESID 144 (V): -0.189 ----- ----- 0.286 ----- -0.371 RESID 145 (D): 3.467 ----- ----- -1.442 ----- 1.220 RESID 146 (P): ----- -0.104 ----- -0.507 ----- ----- RESID 147 (E): -1.535 ----- ----- -0.590 ----- 0.088 RESID 148 (K): -0.792 ----- ----- -0.028 ----- 0.372 RESID 149 (P): ----- -0.043 ----- 0.209 ----- ----- RESID 150 (Q): 5.012 ----- ----- -0.435 ----- 1.111 RESID 151 (L): -2.380 ----- ----- -1.248 ----- -0.333 RESID 152 (G): -1.325 ----- ----- -0.205 ----- 0.080 RESID 153 (M): 0.405 ----- ----- -1.210 ----- -0.115 RESID 154 (I): -3.658 ----- ----- -0.100 ----- -0.421 RESID 155 (D): -9.660 ----- ----- 1.252 ----- -0.631 RESID 156 (R): -0.671 ----- ----- -0.336 ----- -0.330 RESID 157 (W): -3.514 ----- ----- 0.333 ----- 0.289 RESID 158 (Y): 0.050 ----- ----- -1.469 ----- 0.659 RESID 159 (H): -0.804 ----- ----- 1.874 ----- 1.262 RESID 160 (P): ----- -0.102 ----- 1.410 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.623 ----- 0.592 RESID 162 (C): 0.576 ----- ----- -0.134 ----- -1.032 RESID 163 (F): 2.823 ----- ----- -0.927 ----- 0.019 RESID 164 (V): -3.739 ----- ----- 0.070 ----- -0.127 RESID 165 (K): -1.240 ----- ----- -0.581 ----- -0.451 RESID 166 (N): -0.085 ----- ----- -0.044 ----- -0.246 RESID 167 (R): -0.942 ----- ----- 0.356 ----- -0.390 RESID 168 (E): -1.009 ----- ----- -0.398 ----- -0.132 RESID 169 (E): 2.171 ----- ----- 0.288 ----- -0.070 RESID 170 (L): -0.114 ----- ----- 0.040 ----- -0.008 RESID 171 (G): 0.242 ----- ----- -0.334 ----- 0.020 RESID 172 (F): 2.419 ----- ----- 1.656 ----- -0.065 RESID 173 (R): 1.557 ----- ----- -0.839 ----- -1.651 RESID 174 (P): ----- -0.331 ----- -0.080 ----- ----- RESID 175 (E): -4.435 ----- ----- -0.058 ----- 0.450 RESID 176 (Y): 2.882 ----- ----- -5.789 ----- 0.440 RESID 177 (S): -4.324 ----- ----- -0.641 ----- -1.504 RESID 178 (A): -2.441 ----- ----- -1.396 ----- -0.093 RESID 179 (S): -4.711 ----- ----- -0.876 ----- -0.768 RESID 180 (Q): -0.958 ----- ----- 0.192 ----- 0.346 RESID 181 (L): -1.901 ----- ----- -0.095 ----- 0.178 RESID 182 (K): 3.412 ----- ----- 0.600 ----- 0.403 RESID 183 (G): -0.996 ----- ----- -0.491 ----- 0.219 RESID 184 (F): -0.468 ----- ----- -0.380 ----- -0.018 RESID 185 (S): -6.905 ----- ----- -0.837 ----- -0.447 RESID 186 (L): -1.151 ----- ----- 0.260 ----- 0.013 RESID 187 (L): -1.290 ----- ----- 0.366 ----- -0.150 RESID 188 (A): -1.813 ----- ----- -0.396 ----- 0.358 RESID 189 (T): 1.151 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.767 ----- ----- -0.349 ----- 0.852 RESID 191 (D): -0.701 ----- ----- -0.295 ----- -0.635 RESID 192 (K): 0.823 ----- ----- 0.376 ----- 0.340 RESID 193 (E): -3.887 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.705 ----- ----- -0.315 ----- -0.071 RESID 195 (L): -0.844 ----- ----- -0.590 ----- 0.358 RESID 196 (K): -0.335 ----- ----- -0.149 ----- 0.259 RESID 197 (K): -3.686 ----- ----- -0.924 ----- -0.504 RESID 198 (Q): -1.339 ----- ----- 0.035 ----- -0.376 RESID 199 (L): -4.644 ----- ----- -0.717 ----- -0.261 RESID 200 (P): ----- ----- ----- -0.261 ----- ----- RESID 201 (G): 0.581 ----- ----- -1.384 ----- -0.301 RESID 202 (V): 2.390 ----- ----- -1.333 ----- 0.298 RESID 203 (K): 4.580 ----- ----- -1.268 ----- 0.279 RESID 204 (S): 4.077 ----- ----- 0.085 ----- 0.692 RESID 205 (E): -1.460 ----- ----- -0.281 ----- 0.040 RESID 206 (G): 2.521 ----- ----- 0.059 ----- 0.049 RESID 207 (K): -0.424 ----- ----- -1.436 ----- -0.327 RESID 208 (R): 2.784 ----- ----- -0.385 ----- 0.536 RESID 209 (K): -1.363 ----- ----- -0.699 ----- -0.324 RESID 210 (G): -3.970 ----- ----- 0.256 ----- -0.121 RESID 211 (D): -0.201 ----- ----- 1.257 ----- -0.277 RESID 212 (E): 1.114 ----- ----- -0.307 ----- 0.391 RESID 213 (V): -2.813 ----- ----- -1.542 ----- -0.363 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 199 Average Difference: 0.871 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 4 Average Difference: 0.145 +/- 0.127 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 209 Average Difference: 0.422 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.039 +/- 0.522 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.474 -0.424 RESID 4 (S): N 117.200 117.200 113.503 3.697 RESID 4 (S): CA 58.033 58.033 57.197 0.836 RESID 4 (S): H 8.517 8.517 7.620 0.897 RESID 5 (S): N 117.200 117.200 114.983 2.217 RESID 5 (S): CA 57.862 57.862 58.559 -0.697 RESID 5 (S): H 8.360 8.360 8.458 -0.098 RESID 6 (D): N 122.367 122.367 117.591 4.776 RESID 6 (D): CA 53.834 53.834 53.850 -0.016 RESID 6 (D): H 8.319 8.319 8.514 -0.195 RESID 7 (K): N 120.499 120.499 120.252 0.247 RESID 7 (K): CA 55.812 55.812 56.694 -0.881 RESID 7 (K): H 8.147 8.147 7.752 0.395 RESID 8 (L): N 123.053 123.053 121.649 1.404 RESID 8 (L): CA 55.461 55.461 55.008 0.453 RESID 8 (L): H 8.763 8.763 8.631 0.132 RESID 9 (Y): N 110.539 110.539 115.970 -5.431 RESID 9 (Y): CA 53.925 53.925 56.101 -2.176 RESID 9 (Y): H 6.704 6.704 7.505 -0.801 RESID 10 (R): N 120.781 120.781 120.517 0.264 RESID 10 (R): CA 54.084 54.084 54.754 -0.670 RESID 10 (R): H 8.290 8.290 8.841 -0.551 RESID 11 (V): N 122.794 122.794 124.673 -1.879 RESID 11 (V): CA 58.094 58.094 59.632 -1.538 RESID 11 (V): H 8.878 8.878 8.776 0.102 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.754 -0.513 RESID 12 (E): H 8.395 8.395 8.362 0.033 RESID 13 (Y): N 118.383 118.383 120.275 -1.892 RESID 13 (Y): CA 56.812 56.812 57.441 -0.629 RESID 13 (Y): H 7.798 7.798 8.357 -0.559 RESID 14 (A): N 125.582 125.582 127.347 -1.765 RESID 14 (A): CA 53.921 53.921 53.046 0.875 RESID 14 (A): H 9.433 9.433 8.782 0.651 RESID 15 (K): N 121.794 121.794 123.585 -1.791 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.598 -1.947 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.377 0.315 RESID 17 (G): N 108.978 108.978 106.691 2.287 RESID 17 (G): CA 45.130 45.130 45.016 0.114 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.284 -0.104 RESID 18 (R): H 8.473 8.473 7.575 0.898 RESID 19 (A): N 123.894 123.894 122.922 0.972 RESID 19 (A): CA 51.704 51.704 52.213 -0.509 RESID 19 (A): H 8.773 8.773 8.063 0.710 RESID 20 (S): N 116.692 116.692 117.954 -1.262 RESID 20 (S): CA 56.681 56.681 56.596 0.084 RESID 20 (S): H 8.589 8.589 8.293 0.296 RESID 21 (C): N 125.273 125.273 125.177 0.096 RESID 21 (C): CA 57.694 57.694 59.447 -1.753 RESID 21 (C): H 8.043 8.043 8.715 -0.672 RESID 22 (K): N 128.187 128.187 129.034 -0.847 RESID 22 (K): CA 55.880 55.880 57.439 -1.559 RESID 22 (K): H 8.556 8.556 8.155 0.401 RESID 23 (K): N 121.212 121.212 119.117 2.095 RESID 23 (K): CA 57.076 57.076 58.053 -0.977 RESID 23 (K): H 8.954 8.954 7.864 1.090 RESID 24 (C): N 116.990 116.990 116.901 0.089 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.137 0.022 RESID 25 (S): N 116.069 116.069 113.925 2.144 RESID 25 (S): CA 61.034 61.034 60.211 0.823 RESID 25 (S): H 8.079 8.079 8.256 -0.177 RESID 26 (E): N 120.600 120.600 122.474 -1.874 RESID 26 (E): CA 55.136 55.136 56.766 -1.630 RESID 26 (E): H 8.249 8.249 7.551 0.698 RESID 27 (S): N 116.320 116.320 115.772 0.548 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.650 0.062 RESID 28 (I): N 126.595 126.595 123.541 3.054 RESID 28 (I): CA 58.173 58.173 58.658 -0.485 RESID 28 (I): H 8.420 8.420 9.034 -0.614 RESID 29 (P): CA 62.579 62.579 62.173 0.406 RESID 30 (K): N 125.063 125.063 123.397 1.666 RESID 30 (K): CA 58.209 58.209 58.392 -0.183 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.019 0.001 RESID 31 (D): CA 57.374 57.374 56.266 1.108 RESID 31 (D): H 9.131 9.131 8.912 0.219 RESID 32 (S): N 115.746 115.746 114.682 1.064 RESID 32 (S): CA 58.427 58.427 58.352 0.075 RESID 32 (S): H 7.906 7.906 7.765 0.141 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.409 0.385 RESID 33 (L): H 8.808 8.808 8.703 0.105 RESID 34 (R): N 124.588 124.588 124.452 0.136 RESID 34 (R): CA 53.495 53.495 54.065 -0.570 RESID 34 (R): H 9.076 9.076 8.580 0.496 RESID 35 (M): N 118.607 118.607 119.317 -0.710 RESID 35 (M): CA 53.003 53.003 54.346 -1.343 RESID 35 (M): H 8.521 8.521 8.621 -0.100 RESID 36 (A): N 123.494 123.494 122.097 1.397 RESID 36 (A): CA 49.299 49.299 50.085 -0.786 RESID 36 (A): H 9.440 9.440 8.799 0.641 RESID 37 (I): N 116.136 116.136 122.417 -6.281 RESID 37 (I): CA 59.805 59.805 59.688 0.117 RESID 37 (I): H 7.849 7.849 8.094 -0.245 RESID 38 (M): N 125.094 125.094 128.889 -3.795 RESID 38 (M): CA 52.292 52.292 56.695 -4.403 RESID 38 (M): H 8.242 8.242 8.543 -0.301 RESID 39 (V): N 121.400 121.400 115.397 6.003 RESID 39 (V): CA 59.383 59.383 60.233 -0.850 RESID 39 (V): H 8.523 8.523 8.014 0.509 RESID 40 (Q): N 123.935 123.935 123.813 0.122 RESID 40 (Q): CA 55.578 55.578 55.422 0.156 RESID 40 (Q): H 8.402 8.402 8.629 -0.227 RESID 42 (P): CA 62.881 62.881 64.239 -1.357 RESID 43 (M): N 116.094 116.094 117.742 -1.648 RESID 43 (M): CA 55.596 55.596 56.093 -0.497 RESID 43 (M): H 8.014 8.014 7.880 0.134 RESID 44 (F): N 115.285 115.285 114.312 0.973 RESID 44 (F): CA 54.826 54.826 55.348 -0.522 RESID 44 (F): H 7.038 7.038 7.040 -0.002 RESID 45 (D): N 118.794 118.794 120.466 -1.672 RESID 45 (D): CA 53.162 53.162 54.349 -1.187 RESID 45 (D): H 8.373 8.373 8.636 -0.263 RESID 46 (G): N 110.990 110.990 109.984 1.006 RESID 46 (G): CA 44.234 44.234 44.973 -0.739 RESID 46 (G): H 7.382 7.382 8.368 -0.986 RESID 47 (K): N 116.894 116.894 121.786 -4.892 RESID 47 (K): CA 54.030 54.030 54.761 -0.731 RESID 47 (K): H 8.049 8.049 8.130 -0.081 RESID 48 (V): N 116.436 116.436 123.466 -7.030 RESID 48 (V): CA 56.703 56.703 58.735 -2.032 RESID 48 (V): H 8.920 8.920 8.792 0.128 RESID 49 (P): CA 61.596 61.596 61.369 0.227 RESID 50 (H): N 124.294 124.294 123.078 1.216 RESID 50 (H): CA 53.907 53.907 55.077 -1.170 RESID 50 (H): H 8.678 8.678 7.624 1.054 RESID 51 (W): N 121.479 121.479 124.437 -2.958 RESID 51 (W): CA 57.129 57.129 56.799 0.330 RESID 51 (W): H 8.756 8.756 8.167 0.589 RESID 52 (Y): N 114.163 114.163 115.636 -1.473 RESID 52 (Y): CA 56.066 56.066 57.357 -1.291 RESID 52 (Y): H 9.313 9.313 9.168 0.145 RESID 53 (H): N 118.763 118.763 120.670 -1.907 RESID 53 (H): CA 59.604 59.604 58.128 1.476 RESID 53 (H): H 8.838 8.838 8.397 0.441 RESID 54 (F): N 123.038 123.038 124.286 -1.248 RESID 54 (F): CA 63.458 63.458 62.450 1.008 RESID 54 (F): H 8.501 8.501 8.274 0.227 RESID 55 (S): N 108.978 108.978 114.940 -5.962 RESID 55 (S): CA 61.219 61.219 61.668 -0.449 RESID 55 (S): H 9.170 9.170 8.635 0.535 RESID 56 (C): N 119.739 119.739 121.559 -1.820 RESID 56 (C): CA 62.790 62.790 62.252 0.538 RESID 56 (C): H 7.016 7.016 8.288 -1.272 RESID 57 (F): N 117.761 117.761 121.827 -4.066 RESID 57 (F): CA 60.929 60.929 61.690 -0.761 RESID 57 (F): H 8.017 8.017 8.066 -0.049 RESID 58 (W): N 114.702 114.702 114.681 0.021 RESID 58 (W): CA 56.453 56.453 58.270 -1.817 RESID 58 (W): H 6.496 6.496 7.570 -1.074 RESID 59 (K): N 117.393 117.393 119.506 -2.113 RESID 59 (K): CA 56.514 56.514 57.963 -1.449 RESID 59 (K): H 7.539 7.539 7.699 -0.160 RESID 60 (V): N 114.682 114.682 117.928 -3.246 RESID 60 (V): CA 62.105 62.105 62.804 -0.699 RESID 60 (V): H 7.072 7.072 7.506 -0.434 RESID 61 (G): N 105.827 105.827 107.049 -1.222 RESID 61 (G): CA 45.394 45.394 44.543 0.851 RESID 61 (G): H 7.428 7.428 7.565 -0.137 RESID 62 (H): N 119.294 119.294 119.329 -0.035 RESID 62 (H): CA 55.540 55.540 56.944 -1.404 RESID 62 (H): H 7.560 7.560 7.676 -0.116 RESID 63 (S): N 116.800 116.800 116.322 0.478 RESID 63 (S): CA 57.052 57.052 57.850 -0.798 RESID 63 (S): H 8.374 8.374 7.209 1.165 RESID 64 (I): N 125.724 125.724 124.703 1.021 RESID 64 (I): CA 60.192 60.192 61.133 -0.940 RESID 64 (I): H 8.765 8.765 8.816 -0.051 RESID 65 (R): N 126.352 126.352 127.750 -1.398 RESID 65 (R): CA 56.787 56.787 56.440 0.347 RESID 65 (R): H 8.989 8.989 8.809 0.180 RESID 66 (H): N 115.852 115.852 116.859 -1.007 RESID 66 (H): CA 51.801 51.801 52.653 -0.852 RESID 66 (H): H 8.828 8.828 7.868 0.960 RESID 67 (P): CA 65.218 65.218 65.344 -0.126 RESID 68 (D): N 110.757 110.757 116.371 -5.614 RESID 68 (D): CA 54.924 54.924 56.339 -1.415 RESID 68 (D): H 8.534 8.534 8.362 0.172 RESID 69 (V): N 114.622 114.622 113.462 1.160 RESID 69 (V): CA 62.228 62.228 63.456 -1.228 RESID 69 (V): H 7.165 7.165 7.193 -0.028 RESID 70 (E): N 115.759 115.759 118.619 -2.860 RESID 70 (E): CA 57.436 57.436 57.493 -0.057 RESID 70 (E): H 7.841 7.841 7.770 0.071 RESID 71 (V): N 117.015 117.015 118.908 -1.893 RESID 71 (V): CA 60.245 60.245 61.069 -0.824 RESID 71 (V): H 7.807 7.807 7.929 -0.122 RESID 72 (D): N 131.432 131.432 128.670 2.762 RESID 72 (D): CA 55.707 55.707 55.220 0.487 RESID 72 (D): H 9.015 9.015 8.965 0.050 RESID 73 (G): N 112.946 112.946 113.518 -0.572 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.158 -0.625 RESID 74 (F): CA 62.193 62.193 61.711 0.483 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.686 -3.532 RESID 75 (S): CA 60.174 60.174 60.661 -0.487 RESID 75 (S): H 8.686 8.686 8.843 -0.157 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.291 -0.304 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.929 -1.694 RESID 77 (L): CA 53.829 53.829 54.756 -0.927 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.709 -0.145 RESID 79 (W): CA 61.693 61.693 60.929 0.763 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.130 2.146 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.741 0.372 RESID 83 (Q): N 114.743 114.743 118.718 -3.975 RESID 83 (Q): CA 57.550 57.550 58.330 -0.779 RESID 83 (Q): H 7.598 7.598 7.828 -0.230 RESID 84 (K): N 120.052 120.052 121.425 -1.373 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.769 -0.596 RESID 85 (V): H 8.460 8.460 8.169 0.291 RESID 86 (K): N 118.221 118.221 120.457 -2.236 RESID 86 (K): CA 60.312 60.312 60.265 0.047 RESID 86 (K): H 8.280 8.280 8.061 0.219 RESID 87 (K): N 117.522 117.522 118.981 -1.459 RESID 87 (K): CA 58.507 58.507 59.549 -1.042 RESID 87 (K): H 8.643 8.643 8.273 0.370 RESID 88 (T): N 116.017 116.017 115.722 0.295 RESID 88 (T): CA 66.081 66.081 65.751 0.330 RESID 88 (T): H 7.837 7.837 8.094 -0.257 RESID 89 (A): N 123.210 123.210 121.391 1.819 RESID 89 (A): CA 54.197 54.197 54.148 0.049 RESID 89 (A): H 7.830 7.830 7.603 0.227 RESID 90 (E): N 116.765 116.765 118.473 -1.708 RESID 90 (E): CA 57.866 57.866 58.421 -0.555 RESID 90 (E): H 7.712 7.712 7.533 0.179 RESID 91 (A): N 120.568 120.568 120.336 0.232 RESID 91 (A): CA 52.512 52.512 53.018 -0.506 RESID 91 (A): H 7.473 7.473 7.632 -0.159 RESID 92 (G): N 106.372 106.372 106.970 -0.598 RESID 92 (G): CA 45.200 45.200 45.004 0.196 RESID 92 (G): H 7.896 7.896 8.522 -0.626 RESID 93 (G): N 106.355 106.355 110.549 -4.194 RESID 93 (G): CA 44.404 44.404 45.002 -0.598 RESID 93 (G): H 7.772 7.772 8.358 -0.586 RESID 94 (V): N 118.147 118.147 122.146 -3.999 RESID 94 (V): CA 61.921 61.921 62.499 -0.578 RESID 94 (V): H 7.838 7.838 8.042 -0.204 RESID 95 (T): N 116.905 116.905 121.389 -4.484 RESID 95 (T): CA 61.544 61.544 62.795 -1.251 RESID 95 (T): H 8.147 8.147 8.455 -0.308 RESID 96 (G): N 110.815 110.815 114.478 -3.663 RESID 96 (G): CA 44.858 44.858 44.922 -0.064 RESID 96 (G): H 8.318 8.318 8.765 -0.447 RESID 97 (K): N 120.781 120.781 119.587 1.194 RESID 97 (K): CA 55.966 55.966 56.043 -0.077 RESID 97 (K): H 8.245 8.245 8.565 -0.320 RESID 98 (G): N 109.911 109.911 107.985 1.926 RESID 98 (G): CA 45.016 45.016 45.828 -0.812 RESID 98 (G): H 8.485 8.485 7.660 0.825 RESID 99 (Q): N 119.745 119.745 122.580 -2.835 RESID 99 (Q): CA 55.478 55.478 56.410 -0.932 RESID 99 (Q): H 8.291 8.291 8.231 0.060 RESID 100 (D): N 120.767 120.767 123.312 -2.545 RESID 100 (D): CA 54.258 54.258 54.701 -0.443 RESID 100 (D): H 8.372 8.372 8.198 0.174 RESID 101 (G): N 108.642 108.642 110.039 -1.397 RESID 101 (G): CA 45.087 45.087 45.779 -0.692 RESID 101 (G): H 8.273 8.273 8.195 0.078 RESID 102 (I): N 119.653 119.653 120.867 -1.214 RESID 102 (I): CA 61.114 61.114 61.638 -0.524 RESID 102 (I): H 7.990 7.990 8.078 -0.088 RESID 103 (G): N 112.288 112.288 109.931 2.357 RESID 103 (G): CA 44.990 44.990 45.186 -0.196 RESID 103 (G): H 8.517 8.517 7.787 0.730 RESID 104 (S): N 115.552 115.552 116.016 -0.464 RESID 104 (S): CA 58.120 58.120 58.335 -0.215 RESID 104 (S): H 8.163 8.163 8.258 -0.095 RESID 105 (K): N 122.601 122.601 120.846 1.755 RESID 105 (K): CA 56.058 56.058 55.214 0.844 RESID 105 (K): H 8.337 8.337 7.828 0.509 RESID 106 (A): N 124.219 124.219 123.078 1.141 RESID 106 (A): CA 52.213 52.213 52.563 -0.350 RESID 106 (A): H 8.153 8.153 8.213 -0.060 RESID 107 (E): N 119.472 119.472 117.196 2.276 RESID 107 (E): CA 55.794 55.794 56.863 -1.069 RESID 107 (E): H 8.239 8.239 8.642 -0.403 RESID 108 (K): N 123.677 123.677 116.868 6.809 RESID 108 (K): CA 56.383 56.383 57.008 -0.625 RESID 108 (K): H 8.605 8.605 7.939 0.666 RESID 109 (T): N 115.958 115.958 116.417 -0.459 RESID 109 (T): CA 62.041 62.041 61.153 0.888 RESID 109 (T): H 8.021 8.021 7.711 0.310 RESID 110 (L): N 127.056 127.056 127.575 -0.519 RESID 110 (L): CA 54.258 54.258 55.135 -0.877 RESID 110 (L): H 8.920 8.920 8.105 0.815 RESID 111 (G): N 106.863 106.863 107.845 -0.982 RESID 111 (G): CA 45.622 45.622 45.240 0.382 RESID 111 (G): H 8.418 8.418 8.509 -0.091 RESID 112 (D): N 115.365 115.365 118.995 -3.630 RESID 112 (D): CA 53.565 53.565 53.842 -0.277 RESID 112 (D): H 8.680 8.680 8.226 0.454 RESID 113 (F): N 115.749 115.749 118.208 -2.459 RESID 113 (F): CA 56.112 56.112 56.305 -0.193 RESID 113 (F): H 7.232 7.232 7.573 -0.341 RESID 114 (A): N 123.603 123.603 124.611 -1.008 RESID 114 (A): CA 50.537 50.537 50.361 0.176 RESID 114 (A): H 8.392 8.392 8.806 -0.414 RESID 115 (A): N 118.473 118.473 122.528 -4.055 RESID 115 (A): CA 50.203 50.203 50.753 -0.550 RESID 115 (A): H 8.616 8.616 8.536 0.080 RESID 116 (E): N 114.847 114.847 121.100 -6.253 RESID 116 (E): CA 54.311 54.311 54.902 -0.591 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.136 -2.837 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.329 -1.743 RESID 118 (A): CA 53.372 53.372 52.785 0.587 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.628 -0.508 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.223 3.771 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.727 3.667 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.573 -0.071 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.621 0.773 RESID 126 (K): CA 55.136 55.136 56.495 -1.359 RESID 126 (K): H 8.638 8.638 8.012 0.626 RESID 127 (G): N 111.594 111.594 107.457 4.137 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.753 -3.281 RESID 131 (K): CA 56.014 56.014 56.891 -0.877 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.687 -2.446 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.185 1.745 RESID 133 (E): CA 56.198 56.198 55.122 1.076 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.440 -1.229 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.878 -2.679 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.074 -0.438 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.580 -3.110 RESID 138 (R): CA 53.214 53.214 54.205 -0.991 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.759 -0.144 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.665 3.101 RESID 140 (S): CA 54.504 54.504 57.218 -2.713 RESID 140 (S): H 9.278 9.278 8.741 0.537 RESID 141 (K): N 118.714 118.714 124.316 -5.602 RESID 141 (K): CA 54.680 54.680 54.115 0.565 RESID 141 (K): H 7.840 7.840 8.120 -0.280 RESID 142 (K): N 126.494 126.494 125.521 0.973 RESID 142 (K): CA 54.522 54.522 57.611 -3.089 RESID 142 (K): H 8.063 8.063 8.281 -0.218 RESID 143 (M): N 119.894 119.894 122.049 -2.155 RESID 143 (M): CA 54.675 54.675 54.499 0.176 RESID 143 (M): H 8.804 8.804 8.865 -0.061 RESID 144 (V): N 122.028 122.028 120.721 1.307 RESID 144 (V): CA 61.645 61.645 61.109 0.536 RESID 144 (V): H 8.193 8.193 8.529 -0.336 RESID 145 (D): N 131.694 131.694 128.153 3.541 RESID 145 (D): CA 50.326 50.326 51.358 -1.032 RESID 145 (D): H 9.811 9.811 8.624 1.187 RESID 146 (P): HA 4.108 4.108 4.267 -0.159 RESID 146 (P): CA 64.107 64.107 64.230 -0.123 RESID 147 (E): N 115.294 115.294 117.454 -2.160 RESID 147 (E): CA 56.541 56.541 57.547 -1.006 RESID 147 (E): H 8.320 8.320 8.794 -0.474 RESID 148 (K): N 117.929 117.929 118.613 -0.684 RESID 148 (K): CA 53.097 53.097 53.838 -0.741 RESID 148 (K): H 7.660 7.660 7.304 0.356 RESID 149 (P): HA 4.233 4.233 4.283 -0.050 RESID 149 (P): CA 64.886 64.886 64.534 0.352 RESID 150 (Q): N 119.531 119.531 114.897 4.634 RESID 150 (Q): CA 56.883 56.883 57.272 -0.389 RESID 150 (Q): H 9.378 9.378 8.328 1.050 RESID 151 (L): N 117.441 117.441 119.892 -2.451 RESID 151 (L): CA 54.333 54.333 55.601 -1.268 RESID 151 (L): H 7.142 7.142 7.496 -0.354 RESID 152 (G): N 103.991 103.991 105.627 -1.636 RESID 152 (G): CA 44.272 44.272 44.750 -0.478 RESID 152 (G): H 7.441 7.441 7.400 0.041 RESID 153 (M): N 120.094 120.094 120.172 -0.078 RESID 153 (M): CA 55.456 55.456 55.532 -0.076 RESID 153 (M): H 8.224 8.224 8.192 0.032 RESID 154 (I): N 121.419 121.419 124.847 -3.428 RESID 154 (I): CA 58.867 58.867 59.004 -0.137 RESID 154 (I): H 8.168 8.168 8.746 -0.578 RESID 155 (D): N 118.739 118.739 128.089 -9.350 RESID 155 (D): CA 55.803 55.803 54.530 1.273 RESID 155 (D): H 7.966 7.966 8.580 -0.614 RESID 156 (R): N 123.603 123.603 124.291 -0.688 RESID 156 (R): CA 54.689 54.689 55.018 -0.329 RESID 156 (R): H 7.803 7.803 8.147 -0.344 RESID 157 (W): N 122.394 122.394 125.924 -3.530 RESID 157 (W): CA 56.769 56.769 56.436 0.333 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.359 0.041 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.095 0.657 RESID 159 (H): N 120.603 120.603 121.426 -0.823 RESID 159 (H): CA 57.330 57.330 55.428 1.902 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.195 -0.099 RESID 160 (P): CA 67.118 67.118 65.704 1.414 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.160 -0.617 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.623 0.584 RESID 162 (C): CA 62.166 62.166 62.294 -0.128 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.021 2.814 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.637 0.022 RESID 164 (V): N 115.858 115.858 119.568 -3.710 RESID 164 (V): CA 66.673 66.673 66.595 0.078 RESID 164 (V): H 8.235 8.235 8.357 -0.122 RESID 165 (K): N 118.473 118.473 119.733 -1.260 RESID 165 (K): CA 58.727 58.727 59.310 -0.583 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.700 -0.051 RESID 166 (N): CA 52.635 52.635 52.685 -0.050 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.078 -0.933 RESID 167 (R): CA 60.481 60.481 60.115 0.366 RESID 167 (R): H 7.119 7.119 7.504 -0.385 RESID 168 (E): N 118.509 118.509 119.512 -1.003 RESID 168 (E): CA 59.103 59.103 59.496 -0.393 RESID 168 (E): H 8.424 8.424 8.552 -0.128 RESID 169 (E): N 122.739 122.739 120.159 2.580 RESID 169 (E): CA 58.892 58.892 58.439 0.453 RESID 169 (E): H 8.395 8.395 8.434 -0.039 RESID 170 (L): N 115.955 115.955 116.788 -0.833 RESID 170 (L): CA 54.925 54.925 54.978 -0.053 RESID 170 (L): H 7.761 7.761 7.784 -0.023 RESID 171 (G): N 106.618 106.618 106.824 -0.206 RESID 171 (G): CA 45.188 45.188 45.581 -0.393 RESID 171 (G): H 7.734 7.734 7.691 0.043 RESID 172 (F): N 123.738 123.738 121.300 2.438 RESID 172 (F): CA 57.734 57.734 56.036 1.698 RESID 172 (F): H 8.125 8.125 8.175 -0.050 RESID 173 (R): N 126.794 126.794 125.260 1.534 RESID 173 (R): CA 55.154 55.154 56.006 -0.852 RESID 173 (R): H 5.925 5.925 7.593 -1.668 RESID 174 (P): HA 4.175 4.175 4.501 -0.326 RESID 174 (P): CA 65.163 65.163 65.255 -0.092 RESID 175 (E): N 112.619 112.619 117.203 -4.584 RESID 175 (E): CA 56.944 56.944 57.214 -0.270 RESID 175 (E): H 8.966 8.966 8.673 0.293 RESID 176 (Y): N 122.386 122.386 119.867 2.519 RESID 176 (Y): CA 52.993 52.993 58.548 -5.556 RESID 176 (Y): H 7.514 7.514 7.084 0.430 RESID 177 (S): N 112.252 112.252 116.531 -4.279 RESID 177 (S): CA 55.415 55.415 56.032 -0.617 RESID 177 (S): H 8.126 8.126 9.620 -1.494 RESID 178 (A): N 121.897 121.897 124.345 -2.448 RESID 178 (A): CA 53.959 53.959 55.356 -1.397 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.078 -4.715 RESID 179 (S): CA 58.892 58.892 59.769 -0.877 RESID 179 (S): H 7.450 7.450 8.214 -0.764 RESID 180 (Q): N 118.340 118.340 119.283 -0.943 RESID 180 (Q): CA 55.953 55.953 55.760 0.193 RESID 180 (Q): H 7.598 7.598 7.253 0.345 RESID 181 (L): N 119.508 119.508 121.472 -1.964 RESID 181 (L): CA 55.136 55.136 55.266 -0.130 RESID 181 (L): H 7.652 7.652 7.491 0.161 RESID 182 (K): N 128.519 128.519 125.099 3.420 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.726 0.362 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.386 -0.484 RESID 183 (G): H 8.929 8.929 8.701 0.228 RESID 184 (F): N 122.827 122.827 123.306 -0.479 RESID 184 (F): CA 61.614 61.614 61.989 -0.375 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.543 -6.890 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.978 -1.140 RESID 186 (L): CA 54.698 54.698 54.434 0.264 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.087 -1.288 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.053 -1.801 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.801 1.138 RESID 189 (T): CA 67.109 67.109 67.379 -0.271 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.249 -1.764 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.274 -0.693 RESID 191 (D): CA 57.005 57.005 57.297 -0.292 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.685 -3.885 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.942 -0.702 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.846 -0.837 RESID 195 (L): CA 57.254 57.254 57.836 -0.582 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.267 -0.348 RESID 196 (K): CA 59.454 59.454 59.607 -0.153 RESID 196 (K): H 8.421 8.421 8.156 0.265 RESID 197 (K): N 115.298 115.298 118.982 -3.684 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.251 0.030 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.435 -4.607 RESID 199 (L): CA 51.380 51.380 52.103 -0.723 RESID 199 (L): H 8.025 8.025 8.282 -0.257 RESID 200 (P): CA 63.527 63.527 63.331 0.196 RESID 201 (G): N 108.409 108.409 106.809 1.600 RESID 201 (G): CA 44.297 44.297 44.556 -0.259 RESID 201 (G): H 8.370 8.370 8.018 0.352 RESID 202 (V): N 120.044 120.044 115.577 4.467 RESID 202 (V): CA 61.298 61.298 60.859 0.439 RESID 202 (V): H 8.050 8.050 8.124 -0.074 RESID 203 (K): N 124.891 124.891 119.515 5.376 RESID 203 (K): CA 55.636 55.636 55.768 -0.132 RESID 203 (K): H 8.350 8.350 8.153 0.197 RESID 204 (S): N 117.895 117.895 114.674 3.221 RESID 204 (S): CA 57.849 57.849 57.391 0.458 RESID 204 (S): H 8.375 8.375 8.412 -0.037 RESID 205 (E): N 123.136 123.136 119.587 3.549 RESID 205 (E): CA 56.237 56.237 56.475 -0.238 RESID 205 (E): H 8.516 8.516 8.281 0.235 RESID 206 (G): N 109.546 109.546 108.657 0.889 RESID 206 (G): CA 44.867 44.867 44.690 0.177 RESID 206 (G): H 8.378 8.378 8.434 -0.056 RESID 207 (K): N 120.795 120.795 122.829 -2.034 RESID 207 (K): CA 55.675 55.675 55.804 -0.129 RESID 207 (K): H 8.120 8.120 8.549 -0.429 RESID 208 (R): N 122.719 122.719 121.501 1.218 RESID 208 (R): CA 55.610 55.610 56.205 -0.595 RESID 208 (R): H 8.403 8.403 8.245 0.158 RESID 209 (K): N 122.771 122.771 119.046 3.725 RESID 209 (K): CA 56.294 56.294 55.419 0.875 RESID 209 (K): H 8.344 8.344 7.688 0.656 RESID 210 (G): N 110.488 110.488 108.312 2.176 RESID 210 (G): CA 45.060 45.060 44.864 0.196 RESID 210 (G): H 8.587 8.587 8.190 0.397 RESID 211 (D): N 120.011 120.011 121.288 -1.277 RESID 211 (D): CA 53.933 53.933 53.748 0.185 RESID 211 (D): H 8.192 8.192 8.195 -0.003 RESID 212 (E): N 120.328 120.328 122.195 -1.867 RESID 212 (E): CA 56.435 56.435 56.081 0.354 RESID 212 (E): H 8.386 8.386 8.741 -0.355 RESID 213 (V): N 119.504 119.504 119.029 0.475 RESID 213 (V): CA 61.539 61.539 62.285 -0.746 RESID 213 (V): H 8.070 8.070 8.065 0.005 N HA C CA CB H RESID 4 (S): 3.697 ----- ----- 0.836 ----- 0.897 RESID 5 (S): 2.217 ----- ----- -0.697 ----- -0.098 RESID 6 (D): 4.776 ----- ----- -0.016 ----- -0.195 RESID 7 (K): 0.247 ----- ----- -0.881 ----- 0.395 RESID 8 (L): 1.404 ----- ----- 0.453 ----- 0.132 RESID 9 (Y): -5.431 ----- ----- -2.176 ----- -0.801 RESID 10 (R): 0.264 ----- ----- -0.670 ----- -0.551 RESID 11 (V): -1.879 ----- ----- -1.538 ----- 0.102 RESID 12 (E): -4.960 ----- ----- -0.513 ----- 0.033 RESID 13 (Y): -1.892 ----- ----- -0.629 ----- -0.559 RESID 14 (A): -1.765 ----- ----- 0.875 ----- 0.651 RESID 15 (K): -1.791 ----- ----- -0.479 ----- -1.947 RESID 16 (S): 3.792 ----- ----- 0.037 ----- 0.315 RESID 17 (G): 2.287 ----- ----- 0.114 ----- 0.428 RESID 18 (R): -4.664 ----- ----- -0.104 ----- 0.898 RESID 19 (A): 0.972 ----- ----- -0.509 ----- 0.710 RESID 20 (S): -1.262 ----- ----- 0.084 ----- 0.296 RESID 21 (C): 0.096 ----- ----- -1.753 ----- -0.672 RESID 22 (K): -0.847 ----- ----- -1.559 ----- 0.401 RESID 23 (K): 2.095 ----- ----- -0.977 ----- 1.090 RESID 24 (C): 0.089 ----- ----- 0.930 ----- 0.022 RESID 25 (S): 2.144 ----- ----- 0.823 ----- -0.177 RESID 26 (E): -1.874 ----- ----- -1.630 ----- 0.698 RESID 27 (S): 0.548 ----- ----- 0.052 ----- 0.062 RESID 28 (I): 3.054 ----- ----- -0.485 ----- -0.614 RESID 29 (P): ----- ----- ----- 0.406 ----- ----- RESID 30 (K): 1.666 ----- ----- -0.183 ----- 0.425 RESID 31 (D): 0.001 ----- ----- 1.108 ----- 0.219 RESID 32 (S): 1.064 ----- ----- 0.075 ----- 0.141 RESID 33 (L): -2.439 ----- ----- 0.385 ----- 0.105 RESID 34 (R): 0.136 ----- ----- -0.570 ----- 0.496 RESID 35 (M): -0.710 ----- ----- -1.343 ----- -0.100 RESID 36 (A): 1.397 ----- ----- -0.786 ----- 0.641 RESID 37 (I): -6.281 ----- ----- 0.117 ----- -0.245 RESID 38 (M): -3.795 ----- ----- -4.403 ----- -0.301 RESID 39 (V): 6.003 ----- ----- -0.850 ----- 0.509 RESID 40 (Q): 0.122 ----- ----- 0.156 ----- -0.227 RESID 42 (P): ----- ----- ----- -1.357 ----- ----- RESID 43 (M): -1.648 ----- ----- -0.497 ----- 0.134 RESID 44 (F): 0.973 ----- ----- -0.522 ----- -0.002 RESID 45 (D): -1.672 ----- ----- -1.187 ----- -0.263 RESID 46 (G): 1.006 ----- ----- -0.739 ----- -0.986 RESID 47 (K): -4.892 ----- ----- -0.731 ----- -0.081 RESID 48 (V): -7.030 ----- ----- -2.032 ----- 0.128 RESID 49 (P): ----- ----- ----- 0.227 ----- ----- RESID 50 (H): 1.216 ----- ----- -1.170 ----- 1.054 RESID 51 (W): -2.958 ----- ----- 0.330 ----- 0.589 RESID 52 (Y): -1.473 ----- ----- -1.291 ----- 0.145 RESID 53 (H): -1.907 ----- ----- 1.476 ----- 0.441 RESID 54 (F): -1.248 ----- ----- 1.008 ----- 0.227 RESID 55 (S): -5.962 ----- ----- -0.449 ----- 0.535 RESID 56 (C): -1.820 ----- ----- 0.538 ----- -1.272 RESID 57 (F): -4.066 ----- ----- -0.761 ----- -0.049 RESID 58 (W): 0.021 ----- ----- -1.817 ----- -1.074 RESID 59 (K): -2.113 ----- ----- -1.449 ----- -0.160 RESID 60 (V): -3.246 ----- ----- -0.699 ----- -0.434 RESID 61 (G): -1.222 ----- ----- 0.851 ----- -0.137 RESID 62 (H): -0.035 ----- ----- -1.404 ----- -0.116 RESID 63 (S): 0.478 ----- ----- -0.798 ----- 1.165 RESID 64 (I): 1.021 ----- ----- -0.940 ----- -0.051 RESID 65 (R): -1.398 ----- ----- 0.347 ----- 0.180 RESID 66 (H): -1.007 ----- ----- -0.852 ----- 0.960 RESID 67 (P): ----- ----- ----- -0.126 ----- ----- RESID 68 (D): -5.614 ----- ----- -1.415 ----- 0.172 RESID 69 (V): 1.160 ----- ----- -1.228 ----- -0.028 RESID 70 (E): -2.860 ----- ----- -0.057 ----- 0.071 RESID 71 (V): -1.893 ----- ----- -0.824 ----- -0.122 RESID 72 (D): 2.762 ----- ----- 0.487 ----- 0.050 RESID 73 (G): -0.572 ----- ----- -1.217 ----- -0.086 RESID 74 (F): -0.625 ----- ----- 0.483 ----- -0.057 RESID 75 (S): -3.532 ----- ----- -0.487 ----- -0.157 RESID 76 (E): -1.136 ----- ----- -0.304 ----- -0.128 RESID 77 (L): -1.694 ----- ----- -0.927 ----- -0.228 RESID 78 (R): -0.738 ----- ----- 0.361 ----- 0.186 RESID 79 (W): -0.145 ----- ----- 0.763 ----- 0.050 RESID 80 (D): -0.341 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.967 ----- ----- -0.319 ----- -0.485 RESID 82 (Q): 2.146 ----- ----- 0.447 ----- 0.372 RESID 83 (Q): -3.975 ----- ----- -0.779 ----- -0.230 RESID 84 (K): -1.373 ----- ----- -0.715 ----- -0.546 RESID 85 (V): 2.060 ----- ----- -0.596 ----- 0.291 RESID 86 (K): -2.236 ----- ----- 0.047 ----- 0.219 RESID 87 (K): -1.459 ----- ----- -1.042 ----- 0.370 RESID 88 (T): 0.295 ----- ----- 0.330 ----- -0.257 RESID 89 (A): 1.819 ----- ----- 0.049 ----- 0.227 RESID 90 (E): -1.708 ----- ----- -0.555 ----- 0.179 RESID 91 (A): 0.232 ----- ----- -0.506 ----- -0.159 RESID 92 (G): -0.598 ----- ----- 0.196 ----- -0.626 RESID 93 (G): -4.194 ----- ----- -0.598 ----- -0.586 RESID 94 (V): -3.999 ----- ----- -0.578 ----- -0.204 RESID 95 (T): -4.484 ----- ----- -1.251 ----- -0.308 RESID 96 (G): -3.663 ----- ----- -0.064 ----- -0.447 RESID 97 (K): 1.194 ----- ----- -0.077 ----- -0.320 RESID 98 (G): 1.926 ----- ----- -0.812 ----- 0.825 RESID 99 (Q): -2.835 ----- ----- -0.932 ----- 0.060 RESID 100 (D): -2.545 ----- ----- -0.443 ----- 0.174 RESID 101 (G): -1.397 ----- ----- -0.692 ----- 0.078 RESID 102 (I): -1.214 ----- ----- -0.524 ----- -0.088 RESID 103 (G): 2.357 ----- ----- -0.196 ----- 0.730 RESID 104 (S): -0.464 ----- ----- -0.215 ----- -0.095 RESID 105 (K): 1.755 ----- ----- 0.844 ----- 0.509 RESID 106 (A): 1.141 ----- ----- -0.350 ----- -0.060 RESID 107 (E): 2.276 ----- ----- -1.069 ----- -0.403 RESID 108 (K): 6.809 ----- ----- -0.625 ----- 0.666 RESID 109 (T): -0.459 ----- ----- 0.888 ----- 0.310 RESID 110 (L): -0.519 ----- ----- -0.877 ----- 0.815 RESID 111 (G): -0.982 ----- ----- 0.382 ----- -0.091 RESID 112 (D): -3.630 ----- ----- -0.277 ----- 0.454 RESID 113 (F): -2.459 ----- ----- -0.193 ----- -0.341 RESID 114 (A): -1.008 ----- ----- 0.176 ----- -0.414 RESID 115 (A): -4.055 ----- ----- -0.550 ----- 0.080 RESID 116 (E): -6.253 ----- ----- -0.591 ----- 0.347 RESID 117 (Y): -2.837 ----- ----- -0.344 ----- -0.508 RESID 118 (A): -1.743 ----- ----- 0.587 ----- 0.591 RESID 119 (K): -2.288 ----- ----- -0.508 ----- -1.987 RESID 120 (S): 3.883 ----- ----- -0.287 ----- 0.167 RESID 122 (R): -4.599 ----- ----- 0.154 ----- 1.114 RESID 123 (S): 3.771 ----- ----- -0.294 ----- 1.757 RESID 124 (T): 3.667 ----- ----- -0.151 ----- 0.791 RESID 125 (C): -0.071 ----- ----- -1.399 ----- -0.227 RESID 126 (K): 0.773 ----- ----- -1.359 ----- 0.626 RESID 127 (G): 4.137 ----- ----- -0.484 ----- 1.496 RESID 128 (C): 2.062 ----- ----- 0.770 ----- 0.412 RESID 129 (M): -0.141 ----- ----- -0.107 ----- -0.074 RESID 130 (E): -0.922 ----- ----- -1.165 ----- 0.827 RESID 131 (K): -3.281 ----- ----- -0.877 ----- 0.012 RESID 132 (I): -2.446 ----- ----- -0.526 ----- 0.150 RESID 133 (E): 1.745 ----- ----- 1.076 ----- 0.159 RESID 134 (K): -1.229 ----- ----- -0.134 ----- -0.324 RESID 135 (G): -1.336 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.679 ----- ----- -1.714 ----- -0.192 RESID 137 (V): -0.438 ----- ----- 0.488 ----- 0.125 RESID 138 (R): -3.110 ----- ----- -0.991 ----- 0.374 RESID 139 (L): -0.144 ----- ----- -0.721 ----- 0.178 RESID 140 (S): 3.101 ----- ----- -2.713 ----- 0.537 RESID 141 (K): -5.602 ----- ----- 0.565 ----- -0.280 RESID 142 (K): 0.973 ----- ----- -3.089 ----- -0.218 RESID 143 (M): -2.155 ----- ----- 0.176 ----- -0.061 RESID 144 (V): 1.307 ----- ----- 0.536 ----- -0.336 RESID 145 (D): 3.541 ----- ----- -1.032 ----- 1.187 RESID 146 (P): ----- -0.159 ----- -0.123 ----- ----- RESID 147 (E): -2.160 ----- ----- -1.006 ----- -0.474 RESID 148 (K): -0.684 ----- ----- -0.741 ----- 0.356 RESID 149 (P): ----- -0.050 ----- 0.352 ----- ----- RESID 150 (Q): 4.634 ----- ----- -0.389 ----- 1.050 RESID 151 (L): -2.451 ----- ----- -1.268 ----- -0.354 RESID 152 (G): -1.636 ----- ----- -0.478 ----- 0.041 RESID 153 (M): -0.078 ----- ----- -0.076 ----- 0.032 RESID 154 (I): -3.428 ----- ----- -0.137 ----- -0.578 RESID 155 (D): -9.350 ----- ----- 1.273 ----- -0.614 RESID 156 (R): -0.688 ----- ----- -0.329 ----- -0.344 RESID 157 (W): -3.530 ----- ----- 0.333 ----- 0.282 RESID 158 (Y): 0.041 ----- ----- -1.478 ----- 0.657 RESID 159 (H): -0.823 ----- ----- 1.902 ----- 1.264 RESID 160 (P): ----- -0.099 ----- 1.414 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.617 ----- 0.595 RESID 162 (C): 0.584 ----- ----- -0.128 ----- -1.030 RESID 163 (F): 2.814 ----- ----- -0.933 ----- 0.022 RESID 164 (V): -3.710 ----- ----- 0.078 ----- -0.122 RESID 165 (K): -1.260 ----- ----- -0.583 ----- -0.450 RESID 166 (N): -0.051 ----- ----- -0.050 ----- -0.244 RESID 167 (R): -0.933 ----- ----- 0.366 ----- -0.385 RESID 168 (E): -1.003 ----- ----- -0.393 ----- -0.128 RESID 169 (E): 2.580 ----- ----- 0.453 ----- -0.039 RESID 170 (L): -0.833 ----- ----- -0.053 ----- -0.023 RESID 171 (G): -0.206 ----- ----- -0.393 ----- 0.043 RESID 172 (F): 2.438 ----- ----- 1.698 ----- -0.050 RESID 173 (R): 1.534 ----- ----- -0.852 ----- -1.668 RESID 174 (P): ----- -0.326 ----- -0.092 ----- ----- RESID 175 (E): -4.584 ----- ----- -0.270 ----- 0.293 RESID 176 (Y): 2.519 ----- ----- -5.556 ----- 0.430 RESID 177 (S): -4.279 ----- ----- -0.617 ----- -1.494 RESID 178 (A): -2.448 ----- ----- -1.397 ----- -0.089 RESID 179 (S): -4.715 ----- ----- -0.877 ----- -0.764 RESID 180 (Q): -0.943 ----- ----- 0.193 ----- 0.345 RESID 181 (L): -1.964 ----- ----- -0.130 ----- 0.161 RESID 182 (K): 3.420 ----- ----- 0.595 ----- 0.362 RESID 183 (G): -0.997 ----- ----- -0.484 ----- 0.228 RESID 184 (F): -0.479 ----- ----- -0.375 ----- -0.018 RESID 185 (S): -6.890 ----- ----- -0.833 ----- -0.444 RESID 186 (L): -1.140 ----- ----- 0.264 ----- 0.015 RESID 187 (L): -1.288 ----- ----- 0.373 ----- -0.150 RESID 188 (A): -1.801 ----- ----- -0.397 ----- 0.347 RESID 189 (T): 1.138 ----- ----- -0.271 ----- 0.315 RESID 190 (E): -1.764 ----- ----- -0.348 ----- 0.853 RESID 191 (D): -0.693 ----- ----- -0.292 ----- -0.634 RESID 192 (K): 0.822 ----- ----- 0.377 ----- 0.344 RESID 193 (E): -3.885 ----- ----- -0.862 ----- 0.075 RESID 194 (A): -0.702 ----- ----- -0.315 ----- -0.072 RESID 195 (L): -0.837 ----- ----- -0.582 ----- 0.361 RESID 196 (K): -0.348 ----- ----- -0.153 ----- 0.265 RESID 197 (K): -3.684 ----- ----- -0.923 ----- -0.508 RESID 198 (Q): -1.346 ----- ----- 0.030 ----- -0.373 RESID 199 (L): -4.607 ----- ----- -0.723 ----- -0.257 RESID 200 (P): ----- ----- ----- 0.196 ----- ----- RESID 201 (G): 1.600 ----- ----- -0.259 ----- 0.352 RESID 202 (V): 4.467 ----- ----- 0.439 ----- -0.074 RESID 203 (K): 5.376 ----- ----- -0.132 ----- 0.197 RESID 204 (S): 3.221 ----- ----- 0.458 ----- -0.037 RESID 205 (E): 3.549 ----- ----- -0.238 ----- 0.235 RESID 206 (G): 0.889 ----- ----- 0.177 ----- -0.056 RESID 207 (K): -2.034 ----- ----- -0.129 ----- -0.429 RESID 208 (R): 1.218 ----- ----- -0.595 ----- 0.158 RESID 209 (K): 3.725 ----- ----- 0.875 ----- 0.656 RESID 210 (G): 2.176 ----- ----- 0.196 ----- 0.397 RESID 211 (D): -1.277 ----- ----- 0.185 ----- -0.003 RESID 212 (E): -1.867 ----- ----- 0.354 ----- -0.355 RESID 213 (V): 0.475 ----- ----- -0.746 ----- 0.005 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 199 Average Difference: 0.693 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 4 Average Difference: 0.158 +/- 0.120 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 209 Average Difference: 0.366 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 199 Average Difference: -0.050 +/- 0.541 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.081 0.968 RESID 4 (S): N 117.200 117.200 114.568 2.632 RESID 4 (S): CA 58.033 58.033 59.337 -1.304 RESID 4 (S): H 8.517 8.517 8.111 0.406 RESID 5 (S): N 117.200 117.200 114.743 2.457 RESID 5 (S): CA 57.862 57.862 59.493 -1.631 RESID 5 (S): H 8.360 8.360 8.471 -0.111 RESID 6 (D): N 122.367 122.367 118.251 4.116 RESID 6 (D): CA 53.834 53.834 54.072 -0.238 RESID 6 (D): H 8.319 8.319 8.131 0.188 RESID 7 (K): N 120.499 120.499 119.915 0.584 RESID 7 (K): CA 55.812 55.812 56.718 -0.906 RESID 7 (K): H 8.147 8.147 7.382 0.765 RESID 8 (L): N 123.053 123.053 120.692 2.361 RESID 8 (L): CA 55.461 55.461 54.440 1.021 RESID 8 (L): H 8.763 8.763 8.572 0.191 RESID 9 (Y): N 110.539 110.539 116.628 -6.089 RESID 9 (Y): CA 53.925 53.925 56.399 -2.474 RESID 9 (Y): H 6.704 6.704 7.435 -0.731 RESID 10 (R): N 120.781 120.781 120.498 0.283 RESID 10 (R): CA 54.084 54.084 54.750 -0.666 RESID 10 (R): H 8.290 8.290 8.823 -0.533 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.646 -1.552 RESID 11 (V): H 8.878 8.878 8.779 0.099 RESID 12 (E): N 119.267 119.267 124.230 -4.963 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.279 -1.896 RESID 13 (Y): CA 56.812 56.812 57.440 -0.628 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.351 -1.769 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.671 -0.485 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.009 3.785 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.690 2.288 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.276 -0.096 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.938 0.956 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.973 -1.281 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.224 0.049 RESID 21 (C): CA 57.694 57.694 59.466 -1.772 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.224 -1.037 RESID 22 (K): CA 55.880 55.880 57.588 -1.708 RESID 22 (K): H 8.556 8.556 8.149 0.407 RESID 23 (K): N 121.212 121.212 119.124 2.088 RESID 23 (K): CA 57.076 57.076 58.056 -0.980 RESID 23 (K): H 8.954 8.954 7.868 1.086 RESID 24 (C): N 116.990 116.990 116.879 0.111 RESID 24 (C): CA 58.788 58.788 57.851 0.937 RESID 24 (C): H 8.159 8.159 8.136 0.023 RESID 25 (S): N 116.069 116.069 113.925 2.144 RESID 25 (S): CA 61.034 61.034 60.212 0.822 RESID 25 (S): H 8.079 8.079 8.257 -0.178 RESID 26 (E): N 120.600 120.600 122.474 -1.874 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.783 0.537 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.537 3.058 RESID 28 (I): CA 58.173 58.173 58.667 -0.494 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.398 1.665 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.680 1.066 RESID 32 (S): CA 58.427 58.427 58.356 0.071 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.547 -2.450 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.086 -0.591 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.348 -0.741 RESID 35 (M): CA 53.003 53.003 54.395 -1.392 RESID 35 (M): H 8.521 8.521 8.658 -0.137 RESID 36 (A): N 123.494 123.494 122.095 1.399 RESID 36 (A): CA 49.299 49.299 50.063 -0.764 RESID 36 (A): H 9.440 9.440 8.820 0.620 RESID 37 (I): N 116.136 116.136 122.124 -5.988 RESID 37 (I): CA 59.805 59.805 59.584 0.221 RESID 37 (I): H 7.849 7.849 8.066 -0.217 RESID 38 (M): N 125.094 125.094 128.840 -3.746 RESID 38 (M): CA 52.292 52.292 56.685 -4.393 RESID 38 (M): H 8.242 8.242 8.443 -0.201 RESID 39 (V): N 121.400 121.400 116.540 4.860 RESID 39 (V): CA 59.383 59.383 60.079 -0.696 RESID 39 (V): H 8.523 8.523 8.118 0.405 RESID 40 (Q): N 123.935 123.935 124.731 -0.796 RESID 40 (Q): CA 55.578 55.578 55.968 -0.390 RESID 40 (Q): H 8.402 8.402 8.751 -0.349 RESID 42 (P): CA 62.881 62.881 64.989 -2.108 RESID 43 (M): N 116.094 116.094 115.860 0.234 RESID 43 (M): CA 55.596 55.596 56.075 -0.479 RESID 43 (M): H 8.014 8.014 7.784 0.230 RESID 44 (F): N 115.285 115.285 113.201 2.084 RESID 44 (F): CA 54.826 54.826 55.832 -1.006 RESID 44 (F): H 7.038 7.038 7.050 -0.012 RESID 45 (D): N 118.794 118.794 122.083 -3.289 RESID 45 (D): CA 53.162 53.162 55.612 -2.450 RESID 45 (D): H 8.373 8.373 8.677 -0.304 RESID 46 (G): N 110.990 110.990 110.576 0.414 RESID 46 (G): CA 44.234 44.234 44.969 -0.736 RESID 46 (G): H 7.382 7.382 8.072 -0.690 RESID 47 (K): N 116.894 116.894 121.222 -4.328 RESID 47 (K): CA 54.030 54.030 55.123 -1.093 RESID 47 (K): H 8.049 8.049 8.281 -0.232 RESID 48 (V): N 116.436 116.436 125.157 -8.721 RESID 48 (V): CA 56.703 56.703 59.079 -2.376 RESID 48 (V): H 8.920 8.920 8.687 0.233 RESID 49 (P): CA 61.596 61.596 61.419 0.177 RESID 50 (H): N 124.294 124.294 123.089 1.205 RESID 50 (H): CA 53.907 53.907 55.099 -1.192 RESID 50 (H): H 8.678 8.678 7.628 1.050 RESID 51 (W): N 121.479 121.479 124.438 -2.959 RESID 51 (W): CA 57.129 57.129 56.824 0.305 RESID 51 (W): H 8.756 8.756 8.177 0.579 RESID 52 (Y): N 114.163 114.163 115.659 -1.496 RESID 52 (Y): CA 56.066 56.066 57.392 -1.326 RESID 52 (Y): H 9.313 9.313 9.205 0.108 RESID 53 (H): N 118.763 118.763 120.702 -1.939 RESID 53 (H): CA 59.604 59.604 58.154 1.450 RESID 53 (H): H 8.838 8.838 8.418 0.420 RESID 54 (F): N 123.038 123.038 124.330 -1.292 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.959 -5.981 RESID 55 (S): CA 61.219 61.219 61.680 -0.461 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.579 -1.840 RESID 56 (C): CA 62.790 62.790 62.266 0.524 RESID 56 (C): H 7.016 7.016 8.305 -1.289 RESID 57 (F): N 117.761 117.761 121.644 -3.883 RESID 57 (F): CA 60.929 60.929 61.431 -0.502 RESID 57 (F): H 8.017 8.017 8.130 -0.113 RESID 58 (W): N 114.702 114.702 113.995 0.707 RESID 58 (W): CA 56.453 56.453 57.987 -1.534 RESID 58 (W): H 6.496 6.496 7.469 -0.973 RESID 59 (K): N 117.393 117.393 118.812 -1.419 RESID 59 (K): CA 56.514 56.514 57.651 -1.137 RESID 59 (K): H 7.539 7.539 7.561 -0.022 RESID 60 (V): N 114.682 114.682 117.784 -3.102 RESID 60 (V): CA 62.105 62.105 62.797 -0.692 RESID 60 (V): H 7.072 7.072 7.347 -0.275 RESID 61 (G): N 105.827 105.827 106.886 -1.059 RESID 61 (G): CA 45.394 45.394 44.703 0.692 RESID 61 (G): H 7.428 7.428 7.390 0.038 RESID 62 (H): N 119.294 119.294 119.628 -0.334 RESID 62 (H): CA 55.540 55.540 56.041 -0.501 RESID 62 (H): H 7.560 7.560 7.338 0.222 RESID 63 (S): N 116.800 116.800 117.034 -0.234 RESID 63 (S): CA 57.052 57.052 57.278 -0.226 RESID 63 (S): H 8.374 8.374 8.514 -0.140 RESID 64 (I): N 125.724 125.724 122.960 2.764 RESID 64 (I): CA 60.192 60.192 61.515 -1.323 RESID 64 (I): H 8.765 8.765 8.713 0.052 RESID 65 (R): N 126.352 126.352 127.753 -1.401 RESID 65 (R): CA 56.787 56.787 56.805 -0.018 RESID 65 (R): H 8.989 8.989 8.846 0.143 RESID 66 (H): N 115.852 115.852 116.859 -1.007 RESID 66 (H): CA 51.801 51.801 52.510 -0.709 RESID 66 (H): H 8.828 8.828 7.905 0.923 RESID 67 (P): CA 65.218 65.218 65.310 -0.092 RESID 68 (D): N 110.757 110.757 116.469 -5.712 RESID 68 (D): CA 54.924 54.924 56.431 -1.507 RESID 68 (D): H 8.534 8.534 8.373 0.161 RESID 69 (V): N 114.622 114.622 113.518 1.104 RESID 69 (V): CA 62.228 62.228 63.775 -1.547 RESID 69 (V): H 7.165 7.165 7.153 0.012 RESID 70 (E): N 115.759 115.759 119.168 -3.409 RESID 70 (E): CA 57.436 57.436 57.527 -0.091 RESID 70 (E): H 7.841 7.841 7.803 0.038 RESID 71 (V): N 117.015 117.015 118.873 -1.858 RESID 71 (V): CA 60.245 60.245 61.044 -0.799 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.647 2.785 RESID 72 (D): CA 55.707 55.707 55.205 0.502 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.136 -1.216 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.685 -3.531 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.294 -0.306 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.927 -1.692 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.427 0.191 RESID 79 (W): N 124.564 124.564 124.717 -0.153 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.131 2.145 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.641 -3.898 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.771 -0.598 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.475 -2.254 RESID 86 (K): CA 60.312 60.312 60.249 0.063 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.287 -1.765 RESID 87 (K): CA 58.507 58.507 59.505 -0.998 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.807 0.210 RESID 88 (T): CA 66.081 66.081 65.838 0.243 RESID 88 (T): H 7.837 7.837 8.101 -0.264 RESID 89 (A): N 123.210 123.210 121.616 1.594 RESID 89 (A): CA 54.197 54.197 54.248 -0.051 RESID 89 (A): H 7.830 7.830 7.603 0.227 RESID 90 (E): N 116.765 116.765 117.920 -1.155 RESID 90 (E): CA 57.866 57.866 58.137 -0.271 RESID 90 (E): H 7.712 7.712 7.471 0.241 RESID 91 (A): N 120.568 120.568 122.019 -1.451 RESID 91 (A): CA 52.512 52.512 52.752 -0.240 RESID 91 (A): H 7.473 7.473 7.689 -0.216 RESID 92 (G): N 106.372 106.372 109.463 -3.091 RESID 92 (G): CA 45.200 45.200 44.280 0.920 RESID 92 (G): H 7.896 7.896 7.978 -0.082 RESID 93 (G): N 106.355 106.355 109.642 -3.287 RESID 93 (G): CA 44.404 44.404 45.564 -1.160 RESID 93 (G): H 7.772 7.772 8.296 -0.524 RESID 94 (V): N 118.147 118.147 124.904 -6.757 RESID 94 (V): CA 61.921 61.921 62.792 -0.871 RESID 94 (V): H 7.838 7.838 8.212 -0.374 RESID 95 (T): N 116.905 116.905 120.313 -3.408 RESID 95 (T): CA 61.544 61.544 61.366 0.178 RESID 95 (T): H 8.147 8.147 8.086 0.061 RESID 96 (G): N 110.815 110.815 111.075 -0.260 RESID 96 (G): CA 44.858 44.858 45.860 -1.002 RESID 96 (G): H 8.318 8.318 8.224 0.094 RESID 97 (K): N 120.781 120.781 120.701 0.080 RESID 97 (K): CA 55.966 55.966 57.592 -1.626 RESID 97 (K): H 8.245 8.245 9.137 -0.892 RESID 98 (G): N 109.911 109.911 108.893 1.018 RESID 98 (G): CA 45.016 45.016 44.889 0.127 RESID 98 (G): H 8.485 8.485 7.718 0.767 RESID 99 (Q): N 119.745 119.745 120.959 -1.214 RESID 99 (Q): CA 55.478 55.478 57.316 -1.839 RESID 99 (Q): H 8.291 8.291 8.543 -0.252 RESID 100 (D): N 120.767 120.767 116.852 3.915 RESID 100 (D): CA 54.258 54.258 55.565 -1.307 RESID 100 (D): H 8.372 8.372 8.590 -0.218 RESID 101 (G): N 108.642 108.642 109.533 -0.891 RESID 101 (G): CA 45.087 45.087 45.100 -0.013 RESID 101 (G): H 8.273 8.273 8.133 0.140 RESID 102 (I): N 119.653 119.653 116.435 3.218 RESID 102 (I): CA 61.114 61.114 60.334 0.780 RESID 102 (I): H 7.990 7.990 7.619 0.371 RESID 103 (G): N 112.288 112.288 109.093 3.195 RESID 103 (G): CA 44.990 44.990 45.157 -0.167 RESID 103 (G): H 8.517 8.517 8.841 -0.324 RESID 104 (S): N 115.552 115.552 116.244 -0.692 RESID 104 (S): CA 58.120 58.120 58.777 -0.657 RESID 104 (S): H 8.163 8.163 8.149 0.014 RESID 105 (K): N 122.601 122.601 121.891 0.710 RESID 105 (K): CA 56.058 56.058 55.991 0.067 RESID 105 (K): H 8.337 8.337 8.422 -0.085 RESID 106 (A): N 124.219 124.219 126.129 -1.910 RESID 106 (A): CA 52.213 52.213 52.755 -0.542 RESID 106 (A): H 8.153 8.153 8.729 -0.576 RESID 107 (E): N 119.472 119.472 117.819 1.653 RESID 107 (E): CA 55.794 55.794 56.322 -0.528 RESID 107 (E): H 8.239 8.239 8.297 -0.058 RESID 108 (K): N 123.677 123.677 119.450 4.227 RESID 108 (K): CA 56.383 56.383 55.594 0.789 RESID 108 (K): H 8.605 8.605 8.512 0.093 RESID 109 (T): N 115.958 115.958 113.136 2.822 RESID 109 (T): CA 62.041 62.041 61.240 0.801 RESID 109 (T): H 8.021 8.021 8.148 -0.127 RESID 110 (L): N 127.056 127.056 126.743 0.313 RESID 110 (L): CA 54.258 54.258 55.137 -0.879 RESID 110 (L): H 8.920 8.920 8.281 0.638 RESID 111 (G): N 106.863 106.863 108.367 -1.504 RESID 111 (G): CA 45.622 45.622 45.065 0.557 RESID 111 (G): H 8.418 8.418 8.605 -0.187 RESID 112 (D): N 115.365 115.365 118.757 -3.392 RESID 112 (D): CA 53.565 53.565 54.211 -0.646 RESID 112 (D): H 8.680 8.680 8.097 0.583 RESID 113 (F): N 115.749 115.749 118.336 -2.587 RESID 113 (F): CA 56.112 56.112 56.267 -0.155 RESID 113 (F): H 7.232 7.232 7.563 -0.331 RESID 114 (A): N 123.603 123.603 124.629 -1.026 RESID 114 (A): CA 50.537 50.537 50.387 0.150 RESID 114 (A): H 8.392 8.392 8.822 -0.430 RESID 115 (A): N 118.473 118.473 122.528 -4.055 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.091 -6.244 RESID 116 (E): CA 54.311 54.311 54.909 -0.598 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.144 -2.845 RESID 117 (Y): CA 57.752 57.752 58.104 -0.352 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.335 -1.749 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.468 3.882 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.596 -4.602 RESID 122 (R): CA 56.532 56.532 56.385 0.147 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.221 3.773 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.737 3.657 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.585 -0.083 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.617 0.777 RESID 126 (K): CA 55.136 55.136 56.501 -1.365 RESID 126 (K): H 8.638 8.638 8.014 0.624 RESID 127 (G): N 111.594 111.594 107.455 4.139 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.665 1.489 RESID 128 (C): N 119.591 119.591 117.531 2.060 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.439 -0.143 RESID 129 (M): CA 56.505 56.505 56.611 -0.106 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.702 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.755 -3.283 RESID 131 (K): CA 56.014 56.014 56.896 -0.882 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.684 -2.443 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.427 -1.216 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.221 -1.717 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.087 -0.451 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.579 -3.109 RESID 138 (R): CA 53.214 53.214 54.205 -0.990 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.757 -0.142 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.657 3.109 RESID 140 (S): CA 54.504 54.504 57.222 -2.719 RESID 140 (S): H 9.278 9.278 8.742 0.536 RESID 141 (K): N 118.714 118.714 124.710 -5.996 RESID 141 (K): CA 54.680 54.680 54.265 0.415 RESID 141 (K): H 7.840 7.840 8.157 -0.317 RESID 142 (K): N 126.494 126.494 124.932 1.562 RESID 142 (K): CA 54.522 54.522 57.085 -2.563 RESID 142 (K): H 8.063 8.063 8.242 -0.179 RESID 143 (M): N 119.894 119.894 122.577 -2.683 RESID 143 (M): CA 54.675 54.675 54.585 0.090 RESID 143 (M): H 8.804 8.804 8.850 -0.046 RESID 144 (V): N 122.028 122.028 122.480 -0.452 RESID 144 (V): CA 61.645 61.645 60.955 0.690 RESID 144 (V): H 8.193 8.193 8.559 -0.366 RESID 145 (D): N 131.694 131.694 127.986 3.708 RESID 145 (D): CA 50.326 50.326 51.379 -1.053 RESID 145 (D): H 9.811 9.811 8.565 1.246 RESID 146 (P): HA 4.108 4.108 4.245 -0.137 RESID 146 (P): CA 64.107 64.107 64.434 -0.327 RESID 147 (E): N 115.294 115.294 116.431 -1.137 RESID 147 (E): CA 56.541 56.541 57.380 -0.839 RESID 147 (E): H 8.320 8.320 8.360 -0.040 RESID 148 (K): N 117.929 117.929 119.089 -1.160 RESID 148 (K): CA 53.097 53.097 53.500 -0.403 RESID 148 (K): H 7.660 7.660 7.263 0.397 RESID 149 (P): HA 4.233 4.233 4.399 -0.166 RESID 149 (P): CA 64.886 64.886 64.679 0.207 RESID 150 (Q): N 119.531 119.531 115.779 3.752 RESID 150 (Q): CA 56.883 56.883 57.565 -0.682 RESID 150 (Q): H 9.378 9.378 8.411 0.967 RESID 151 (L): N 117.441 117.441 117.676 -0.235 RESID 151 (L): CA 54.333 54.333 55.536 -1.203 RESID 151 (L): H 7.142 7.142 7.424 -0.282 RESID 152 (G): N 103.991 103.991 104.892 -0.901 RESID 152 (G): CA 44.272 44.272 44.715 -0.443 RESID 152 (G): H 7.441 7.441 7.453 -0.012 RESID 153 (M): N 120.094 120.094 121.806 -1.712 RESID 153 (M): CA 55.456 55.456 56.035 -0.579 RESID 153 (M): H 8.224 8.224 8.339 -0.115 RESID 154 (I): N 121.419 121.419 124.975 -3.556 RESID 154 (I): CA 58.867 58.867 59.288 -0.421 RESID 154 (I): H 8.168 8.168 8.805 -0.637 RESID 155 (D): N 118.739 118.739 128.017 -9.278 RESID 155 (D): CA 55.803 55.803 54.547 1.256 RESID 155 (D): H 7.966 7.966 8.586 -0.620 RESID 156 (R): N 123.603 123.603 124.302 -0.699 RESID 156 (R): CA 54.689 54.689 55.030 -0.341 RESID 156 (R): H 7.803 7.803 8.158 -0.355 RESID 157 (W): N 122.394 122.394 125.930 -3.536 RESID 157 (W): CA 56.769 56.769 56.444 0.325 RESID 157 (W): H 8.527 8.527 8.249 0.278 RESID 158 (Y): N 114.400 114.400 114.350 0.050 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.418 -0.815 RESID 159 (H): CA 57.330 57.330 55.438 1.892 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.196 -0.100 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.164 -0.621 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.630 0.577 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.016 2.819 RESID 163 (F): CA 60.820 60.820 61.751 -0.931 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.583 -3.725 RESID 164 (V): CA 66.673 66.673 66.595 0.078 RESID 164 (V): H 8.235 8.235 8.359 -0.124 RESID 165 (K): N 118.473 118.473 119.719 -1.246 RESID 165 (K): CA 58.727 58.727 59.312 -0.584 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.709 -0.060 RESID 166 (N): CA 52.635 52.635 52.681 -0.047 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.081 -0.936 RESID 167 (R): CA 60.481 60.481 60.114 0.367 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.517 -1.008 RESID 168 (E): CA 59.103 59.103 59.497 -0.394 RESID 168 (E): H 8.424 8.424 8.552 -0.128 RESID 169 (E): N 122.739 122.739 119.902 2.837 RESID 169 (E): CA 58.892 58.892 58.479 0.413 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 116.697 -0.742 RESID 170 (L): CA 54.925 54.925 54.804 0.121 RESID 170 (L): H 7.761 7.761 7.669 0.092 RESID 171 (G): N 106.618 106.618 106.408 0.210 RESID 171 (G): CA 45.188 45.188 45.520 -0.333 RESID 171 (G): H 7.734 7.734 7.713 0.021 RESID 172 (F): N 123.738 123.738 121.296 2.442 RESID 172 (F): CA 57.734 57.734 56.044 1.690 RESID 172 (F): H 8.125 8.125 8.170 -0.045 RESID 173 (R): N 126.794 126.794 125.246 1.548 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.593 -1.668 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.245 -0.082 RESID 175 (E): N 112.619 112.619 117.008 -4.389 RESID 175 (E): CA 56.944 56.944 57.009 -0.065 RESID 175 (E): H 8.966 8.966 8.478 0.488 RESID 176 (Y): N 122.386 122.386 119.501 2.885 RESID 176 (Y): CA 52.993 52.993 58.780 -5.787 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.508 -4.256 RESID 177 (S): CA 55.415 55.415 56.051 -0.636 RESID 177 (S): H 8.126 8.126 9.625 -1.499 RESID 178 (A): N 121.897 121.897 124.344 -2.447 RESID 178 (A): CA 53.959 53.959 55.363 -1.404 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.770 -0.878 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.275 -0.935 RESID 180 (Q): CA 55.953 55.953 55.762 0.191 RESID 180 (Q): H 7.598 7.598 7.261 0.337 RESID 181 (L): N 119.508 119.508 121.465 -1.957 RESID 181 (L): CA 55.136 55.136 55.260 -0.124 RESID 181 (L): H 7.652 7.652 7.489 0.163 RESID 182 (K): N 128.519 128.519 125.102 3.417 RESID 182 (K): CA 58.640 58.640 58.045 0.595 RESID 182 (K): H 9.088 9.088 8.727 0.361 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 61.997 -0.383 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.550 -6.897 RESID 185 (S): CA 60.578 60.578 61.414 -0.836 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.443 0.255 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.084 -1.285 RESID 187 (L): CA 54.130 54.130 53.755 0.375 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.058 -1.806 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.402 0.352 RESID 189 (T): N 118.939 118.939 117.802 1.137 RESID 189 (T): CA 67.109 67.109 67.377 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.712 0.376 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.685 -3.885 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.838 -0.584 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.261 -0.342 RESID 196 (K): CA 59.454 59.454 59.606 -0.152 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.980 -3.682 RESID 197 (K): CA 58.085 58.085 59.009 -0.924 RESID 197 (K): H 7.322 7.322 7.826 -0.504 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.247 0.034 RESID 198 (Q): H 7.315 7.315 7.689 -0.374 RESID 199 (L): N 117.828 117.828 122.447 -4.619 RESID 199 (L): CA 51.380 51.380 52.099 -0.719 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 64.518 -0.991 RESID 201 (G): N 108.409 108.409 107.075 1.334 RESID 201 (G): CA 44.297 44.297 45.319 -1.022 RESID 201 (G): H 8.370 8.370 8.296 0.074 RESID 202 (V): N 120.044 120.044 125.237 -5.193 RESID 202 (V): CA 61.298 61.298 63.444 -2.147 RESID 202 (V): H 8.050 8.050 7.914 0.136 RESID 203 (K): N 124.891 124.891 128.355 -3.464 RESID 203 (K): CA 55.636 55.636 54.205 1.431 RESID 203 (K): H 8.350 8.350 8.426 -0.076 RESID 204 (S): N 117.895 117.895 116.594 1.301 RESID 204 (S): CA 57.849 57.849 59.251 -1.402 RESID 204 (S): H 8.375 8.375 8.204 0.171 RESID 205 (E): N 123.136 123.136 124.210 -1.074 RESID 205 (E): CA 56.237 56.237 55.762 0.475 RESID 205 (E): H 8.516 8.516 8.557 -0.041 RESID 206 (G): N 109.546 109.546 109.885 -0.339 RESID 206 (G): CA 44.867 44.867 44.825 0.042 RESID 206 (G): H 8.378 8.378 8.425 -0.047 RESID 207 (K): N 120.795 120.795 122.368 -1.573 RESID 207 (K): CA 55.675 55.675 55.305 0.370 RESID 207 (K): H 8.120 8.120 8.351 -0.231 RESID 208 (R): N 122.719 122.719 124.042 -1.323 RESID 208 (R): CA 55.610 55.610 57.243 -1.633 RESID 208 (R): H 8.403 8.403 8.537 -0.134 RESID 209 (K): N 122.771 122.771 120.393 2.378 RESID 209 (K): CA 56.294 56.294 56.252 0.042 RESID 209 (K): H 8.344 8.344 7.841 0.503 RESID 210 (G): N 110.488 110.488 108.175 2.313 RESID 210 (G): CA 45.060 45.060 44.941 0.119 RESID 210 (G): H 8.587 8.587 7.976 0.611 RESID 211 (D): N 120.011 120.011 121.263 -1.252 RESID 211 (D): CA 53.933 53.933 54.744 -0.811 RESID 211 (D): H 8.192 8.192 8.401 -0.209 RESID 212 (E): N 120.328 120.328 120.565 -0.237 RESID 212 (E): CA 56.435 56.435 56.844 -0.409 RESID 212 (E): H 8.386 8.386 8.586 -0.201 RESID 213 (V): N 119.504 119.504 118.845 0.659 RESID 213 (V): CA 61.539 61.539 61.109 0.430 RESID 213 (V): H 8.070 8.070 7.523 0.547 N HA C CA CB H RESID 4 (S): 2.632 ----- ----- -1.304 ----- 0.406 RESID 5 (S): 2.457 ----- ----- -1.631 ----- -0.111 RESID 6 (D): 4.116 ----- ----- -0.238 ----- 0.188 RESID 7 (K): 0.584 ----- ----- -0.906 ----- 0.765 RESID 8 (L): 2.361 ----- ----- 1.021 ----- 0.191 RESID 9 (Y): -6.089 ----- ----- -2.474 ----- -0.731 RESID 10 (R): 0.283 ----- ----- -0.666 ----- -0.533 RESID 11 (V): -1.866 ----- ----- -1.552 ----- 0.099 RESID 12 (E): -4.963 ----- ----- -0.522 ----- 0.022 RESID 13 (Y): -1.896 ----- ----- -0.628 ----- -0.562 RESID 14 (A): -1.769 ----- ----- 0.869 ----- 0.644 RESID 15 (K): -1.796 ----- ----- -0.485 ----- -1.952 RESID 16 (S): 3.785 ----- ----- 0.038 ----- 0.311 RESID 17 (G): 2.288 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.096 ----- 0.899 RESID 19 (A): 0.956 ----- ----- -0.513 ----- 0.704 RESID 20 (S): -1.281 ----- ----- 0.078 ----- 0.289 RESID 21 (C): 0.049 ----- ----- -1.772 ----- -0.676 RESID 22 (K): -1.037 ----- ----- -1.708 ----- 0.407 RESID 23 (K): 2.088 ----- ----- -0.980 ----- 1.086 RESID 24 (C): 0.111 ----- ----- 0.937 ----- 0.023 RESID 25 (S): 2.144 ----- ----- 0.822 ----- -0.178 RESID 26 (E): -1.874 ----- ----- -1.631 ----- 0.695 RESID 27 (S): 0.537 ----- ----- 0.052 ----- 0.059 RESID 28 (I): 3.058 ----- ----- -0.494 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.665 ----- ----- -0.185 ----- 0.423 RESID 31 (D): 0.000 ----- ----- 1.104 ----- 0.216 RESID 32 (S): 1.066 ----- ----- 0.071 ----- 0.134 RESID 33 (L): -2.450 ----- ----- 0.372 ----- 0.096 RESID 34 (R): 0.122 ----- ----- -0.591 ----- 0.483 RESID 35 (M): -0.741 ----- ----- -1.392 ----- -0.137 RESID 36 (A): 1.399 ----- ----- -0.764 ----- 0.620 RESID 37 (I): -5.988 ----- ----- 0.221 ----- -0.217 RESID 38 (M): -3.746 ----- ----- -4.393 ----- -0.201 RESID 39 (V): 4.860 ----- ----- -0.696 ----- 0.405 RESID 40 (Q): -0.796 ----- ----- -0.390 ----- -0.349 RESID 42 (P): ----- ----- ----- -2.108 ----- ----- RESID 43 (M): 0.234 ----- ----- -0.479 ----- 0.230 RESID 44 (F): 2.084 ----- ----- -1.006 ----- -0.012 RESID 45 (D): -3.289 ----- ----- -2.450 ----- -0.304 RESID 46 (G): 0.414 ----- ----- -0.736 ----- -0.690 RESID 47 (K): -4.328 ----- ----- -1.093 ----- -0.232 RESID 48 (V): -8.721 ----- ----- -2.376 ----- 0.233 RESID 49 (P): ----- ----- ----- 0.177 ----- ----- RESID 50 (H): 1.205 ----- ----- -1.192 ----- 1.050 RESID 51 (W): -2.959 ----- ----- 0.305 ----- 0.579 RESID 52 (Y): -1.496 ----- ----- -1.326 ----- 0.108 RESID 53 (H): -1.939 ----- ----- 1.450 ----- 0.420 RESID 54 (F): -1.292 ----- ----- 0.978 ----- 0.206 RESID 55 (S): -5.981 ----- ----- -0.461 ----- 0.520 RESID 56 (C): -1.840 ----- ----- 0.524 ----- -1.289 RESID 57 (F): -3.883 ----- ----- -0.502 ----- -0.113 RESID 58 (W): 0.707 ----- ----- -1.534 ----- -0.973 RESID 59 (K): -1.419 ----- ----- -1.137 ----- -0.022 RESID 60 (V): -3.102 ----- ----- -0.692 ----- -0.275 RESID 61 (G): -1.059 ----- ----- 0.692 ----- 0.038 RESID 62 (H): -0.334 ----- ----- -0.501 ----- 0.222 RESID 63 (S): -0.234 ----- ----- -0.226 ----- -0.140 RESID 64 (I): 2.764 ----- ----- -1.323 ----- 0.052 RESID 65 (R): -1.401 ----- ----- -0.018 ----- 0.143 RESID 66 (H): -1.007 ----- ----- -0.709 ----- 0.923 RESID 67 (P): ----- ----- ----- -0.092 ----- ----- RESID 68 (D): -5.712 ----- ----- -1.507 ----- 0.161 RESID 69 (V): 1.104 ----- ----- -1.547 ----- 0.012 RESID 70 (E): -3.409 ----- ----- -0.091 ----- 0.038 RESID 71 (V): -1.858 ----- ----- -0.799 ----- -0.095 RESID 72 (D): 2.785 ----- ----- 0.502 ----- 0.070 RESID 73 (G): -0.562 ----- ----- -1.216 ----- -0.081 RESID 74 (F): -0.621 ----- ----- 0.484 ----- -0.054 RESID 75 (S): -3.531 ----- ----- -0.483 ----- -0.154 RESID 76 (E): -1.132 ----- ----- -0.306 ----- -0.126 RESID 77 (L): -1.692 ----- ----- -0.929 ----- -0.227 RESID 78 (R): -0.738 ----- ----- 0.358 ----- 0.191 RESID 79 (W): -0.153 ----- ----- 0.766 ----- 0.049 RESID 80 (D): -0.342 ----- ----- -0.702 ----- 0.295 RESID 81 (D): -0.966 ----- ----- -0.322 ----- -0.487 RESID 82 (Q): 2.145 ----- ----- 0.447 ----- 0.369 RESID 83 (Q): -3.898 ----- ----- -0.549 ----- -0.091 RESID 84 (K): -1.372 ----- ----- -0.716 ----- -0.545 RESID 85 (V): 2.053 ----- ----- -0.598 ----- 0.288 RESID 86 (K): -2.254 ----- ----- 0.063 ----- 0.250 RESID 87 (K): -1.765 ----- ----- -0.998 ----- 0.347 RESID 88 (T): 0.210 ----- ----- 0.243 ----- -0.264 RESID 89 (A): 1.594 ----- ----- -0.051 ----- 0.227 RESID 90 (E): -1.155 ----- ----- -0.271 ----- 0.241 RESID 91 (A): -1.451 ----- ----- -0.240 ----- -0.216 RESID 92 (G): -3.091 ----- ----- 0.920 ----- -0.082 RESID 93 (G): -3.287 ----- ----- -1.160 ----- -0.524 RESID 94 (V): -6.757 ----- ----- -0.871 ----- -0.374 RESID 95 (T): -3.408 ----- ----- 0.178 ----- 0.061 RESID 96 (G): -0.260 ----- ----- -1.002 ----- 0.094 RESID 97 (K): 0.080 ----- ----- -1.626 ----- -0.892 RESID 98 (G): 1.018 ----- ----- 0.127 ----- 0.767 RESID 99 (Q): -1.214 ----- ----- -1.839 ----- -0.252 RESID 100 (D): 3.915 ----- ----- -1.307 ----- -0.218 RESID 101 (G): -0.891 ----- ----- -0.013 ----- 0.140 RESID 102 (I): 3.218 ----- ----- 0.780 ----- 0.371 RESID 103 (G): 3.195 ----- ----- -0.167 ----- -0.324 RESID 104 (S): -0.692 ----- ----- -0.657 ----- 0.014 RESID 105 (K): 0.710 ----- ----- 0.067 ----- -0.085 RESID 106 (A): -1.910 ----- ----- -0.542 ----- -0.576 RESID 107 (E): 1.653 ----- ----- -0.528 ----- -0.058 RESID 108 (K): 4.227 ----- ----- 0.789 ----- 0.093 RESID 109 (T): 2.822 ----- ----- 0.801 ----- -0.127 RESID 110 (L): 0.313 ----- ----- -0.879 ----- 0.638 RESID 111 (G): -1.504 ----- ----- 0.557 ----- -0.187 RESID 112 (D): -3.392 ----- ----- -0.646 ----- 0.583 RESID 113 (F): -2.587 ----- ----- -0.155 ----- -0.331 RESID 114 (A): -1.026 ----- ----- 0.150 ----- -0.430 RESID 115 (A): -4.055 ----- ----- -0.557 ----- 0.077 RESID 116 (E): -6.244 ----- ----- -0.598 ----- 0.346 RESID 117 (Y): -2.845 ----- ----- -0.352 ----- -0.508 RESID 118 (A): -1.749 ----- ----- 0.582 ----- 0.591 RESID 119 (K): -2.286 ----- ----- -0.504 ----- -1.990 RESID 120 (S): 3.882 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.602 ----- ----- 0.147 ----- 1.113 RESID 123 (S): 3.773 ----- ----- -0.296 ----- 1.756 RESID 124 (T): 3.657 ----- ----- -0.154 ----- 0.789 RESID 125 (C): -0.083 ----- ----- -1.400 ----- -0.228 RESID 126 (K): 0.777 ----- ----- -1.365 ----- 0.624 RESID 127 (G): 4.139 ----- ----- -0.486 ----- 1.489 RESID 128 (C): 2.060 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.143 ----- ----- -0.106 ----- -0.076 RESID 130 (E): -0.923 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.283 ----- ----- -0.882 ----- 0.011 RESID 132 (I): -2.443 ----- ----- -0.527 ----- 0.149 RESID 133 (E): 1.742 ----- ----- 1.081 ----- 0.159 RESID 134 (K): -1.216 ----- ----- -0.132 ----- -0.324 RESID 135 (G): -1.335 ----- ----- -0.016 ----- 0.010 RESID 136 (Q): -2.684 ----- ----- -1.717 ----- -0.192 RESID 137 (V): -0.451 ----- ----- 0.484 ----- 0.124 RESID 138 (R): -3.109 ----- ----- -0.990 ----- 0.373 RESID 139 (L): -0.142 ----- ----- -0.724 ----- 0.178 RESID 140 (S): 3.109 ----- ----- -2.719 ----- 0.536 RESID 141 (K): -5.996 ----- ----- 0.415 ----- -0.317 RESID 142 (K): 1.562 ----- ----- -2.563 ----- -0.179 RESID 143 (M): -2.683 ----- ----- 0.090 ----- -0.046 RESID 144 (V): -0.452 ----- ----- 0.690 ----- -0.366 RESID 145 (D): 3.708 ----- ----- -1.053 ----- 1.246 RESID 146 (P): ----- -0.137 ----- -0.327 ----- ----- RESID 147 (E): -1.137 ----- ----- -0.839 ----- -0.040 RESID 148 (K): -1.160 ----- ----- -0.403 ----- 0.397 RESID 149 (P): ----- -0.166 ----- 0.207 ----- ----- RESID 150 (Q): 3.752 ----- ----- -0.682 ----- 0.967 RESID 151 (L): -0.235 ----- ----- -1.203 ----- -0.282 RESID 152 (G): -0.901 ----- ----- -0.443 ----- -0.012 RESID 153 (M): -1.712 ----- ----- -0.579 ----- -0.115 RESID 154 (I): -3.556 ----- ----- -0.421 ----- -0.637 RESID 155 (D): -9.278 ----- ----- 1.256 ----- -0.620 RESID 156 (R): -0.699 ----- ----- -0.341 ----- -0.355 RESID 157 (W): -3.536 ----- ----- 0.325 ----- 0.278 RESID 158 (Y): 0.050 ----- ----- -1.482 ----- 0.653 RESID 159 (H): -0.815 ----- ----- 1.892 ----- 1.262 RESID 160 (P): ----- -0.100 ----- 1.411 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.621 ----- 0.594 RESID 162 (C): 0.577 ----- ----- -0.129 ----- -1.032 RESID 163 (F): 2.819 ----- ----- -0.931 ----- 0.019 RESID 164 (V): -3.725 ----- ----- 0.078 ----- -0.124 RESID 165 (K): -1.246 ----- ----- -0.584 ----- -0.450 RESID 166 (N): -0.060 ----- ----- -0.047 ----- -0.245 RESID 167 (R): -0.936 ----- ----- 0.367 ----- -0.386 RESID 168 (E): -1.008 ----- ----- -0.394 ----- -0.128 RESID 169 (E): 2.837 ----- ----- 0.413 ----- 0.056 RESID 170 (L): -0.742 ----- ----- 0.121 ----- 0.092 RESID 171 (G): 0.210 ----- ----- -0.333 ----- 0.021 RESID 172 (F): 2.442 ----- ----- 1.690 ----- -0.045 RESID 173 (R): 1.548 ----- ----- -0.848 ----- -1.668 RESID 174 (P): ----- -0.330 ----- -0.082 ----- ----- RESID 175 (E): -4.389 ----- ----- -0.065 ----- 0.488 RESID 176 (Y): 2.885 ----- ----- -5.787 ----- 0.437 RESID 177 (S): -4.256 ----- ----- -0.636 ----- -1.499 RESID 178 (A): -2.447 ----- ----- -1.404 ----- -0.091 RESID 179 (S): -4.703 ----- ----- -0.878 ----- -0.766 RESID 180 (Q): -0.935 ----- ----- 0.191 ----- 0.337 RESID 181 (L): -1.957 ----- ----- -0.124 ----- 0.163 RESID 182 (K): 3.417 ----- ----- 0.595 ----- 0.361 RESID 183 (G): -0.996 ----- ----- -0.490 ----- 0.222 RESID 184 (F): -0.473 ----- ----- -0.383 ----- -0.019 RESID 185 (S): -6.897 ----- ----- -0.836 ----- -0.445 RESID 186 (L): -1.148 ----- ----- 0.255 ----- 0.013 RESID 187 (L): -1.285 ----- ----- 0.375 ----- -0.149 RESID 188 (A): -1.806 ----- ----- -0.398 ----- 0.352 RESID 189 (T): 1.137 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.771 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.694 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.822 ----- ----- 0.376 ----- 0.343 RESID 193 (E): -3.885 ----- ----- -0.863 ----- 0.073 RESID 194 (A): -0.701 ----- ----- -0.315 ----- -0.072 RESID 195 (L): -0.838 ----- ----- -0.584 ----- 0.361 RESID 196 (K): -0.342 ----- ----- -0.152 ----- 0.261 RESID 197 (K): -3.682 ----- ----- -0.924 ----- -0.504 RESID 198 (Q): -1.342 ----- ----- 0.034 ----- -0.374 RESID 199 (L): -4.619 ----- ----- -0.719 ----- -0.258 RESID 200 (P): ----- ----- ----- -0.991 ----- ----- RESID 201 (G): 1.334 ----- ----- -1.022 ----- 0.074 RESID 202 (V): -5.193 ----- ----- -2.147 ----- 0.136 RESID 203 (K): -3.464 ----- ----- 1.431 ----- -0.076 RESID 204 (S): 1.301 ----- ----- -1.402 ----- 0.171 RESID 205 (E): -1.074 ----- ----- 0.475 ----- -0.041 RESID 206 (G): -0.339 ----- ----- 0.042 ----- -0.047 RESID 207 (K): -1.573 ----- ----- 0.370 ----- -0.231 RESID 208 (R): -1.323 ----- ----- -1.633 ----- -0.134 RESID 209 (K): 2.378 ----- ----- 0.042 ----- 0.503 RESID 210 (G): 2.313 ----- ----- 0.119 ----- 0.611 RESID 211 (D): -1.252 ----- ----- -0.811 ----- -0.209 RESID 212 (E): -0.237 ----- ----- -0.409 ----- -0.201 RESID 213 (V): 0.659 ----- ----- 0.430 ----- 0.547 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 199 Average Difference: 0.807 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 4 Average Difference: 0.183 +/- 0.102 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: 1.029 ppm Count: 209 Average Difference: 0.415 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.042 +/- 0.525 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.529 -0.480 RESID 4 (S): N 117.200 117.200 114.106 3.094 RESID 4 (S): CA 58.033 58.033 59.771 -1.738 RESID 4 (S): H 8.517 8.517 8.314 0.203 RESID 5 (S): N 117.200 117.200 115.662 1.538 RESID 5 (S): CA 57.862 57.862 58.129 -0.267 RESID 5 (S): H 8.360 8.360 7.682 0.678 RESID 6 (D): N 122.367 122.367 123.645 -1.278 RESID 6 (D): CA 53.834 53.834 54.414 -0.580 RESID 6 (D): H 8.319 8.319 8.476 -0.157 RESID 7 (K): N 120.499 120.499 120.748 -0.249 RESID 7 (K): CA 55.812 55.812 56.591 -0.779 RESID 7 (K): H 8.147 8.147 7.789 0.358 RESID 8 (L): N 123.053 123.053 121.926 1.127 RESID 8 (L): CA 55.461 55.461 55.200 0.261 RESID 8 (L): H 8.763 8.763 8.780 -0.017 RESID 9 (Y): N 110.539 110.539 115.812 -5.273 RESID 9 (Y): CA 53.925 53.925 56.041 -2.116 RESID 9 (Y): H 6.704 6.704 7.450 -0.746 RESID 10 (R): N 120.781 120.781 120.500 0.281 RESID 10 (R): CA 54.084 54.084 54.745 -0.661 RESID 10 (R): H 8.290 8.290 8.814 -0.524 RESID 11 (V): N 122.794 122.794 124.663 -1.869 RESID 11 (V): CA 58.094 58.094 59.639 -1.545 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.223 -4.956 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.369 0.026 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.351 -1.769 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.005 3.789 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.688 2.290 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.935 0.959 RESID 19 (A): CA 51.704 51.704 52.215 -0.511 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.966 -1.274 RESID 20 (S): CA 56.681 56.681 56.604 0.077 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.200 0.073 RESID 21 (C): CA 57.694 57.694 59.457 -1.763 RESID 21 (C): H 8.043 8.043 8.723 -0.680 RESID 22 (K): N 128.187 128.187 129.211 -1.024 RESID 22 (K): CA 55.880 55.880 57.603 -1.724 RESID 22 (K): H 8.556 8.556 8.153 0.403 RESID 23 (K): N 121.212 121.212 119.144 2.068 RESID 23 (K): CA 57.076 57.076 58.071 -0.995 RESID 23 (K): H 8.954 8.954 7.882 1.072 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.854 0.934 RESID 24 (C): H 8.159 8.159 8.145 0.014 RESID 25 (S): N 116.069 116.069 113.932 2.137 RESID 25 (S): CA 61.034 61.034 60.216 0.818 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.481 -1.881 RESID 26 (E): CA 55.136 55.136 56.773 -1.637 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.786 0.534 RESID 27 (S): CA 58.834 58.834 58.787 0.047 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.542 3.053 RESID 28 (I): CA 58.173 58.173 58.664 -0.492 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.181 0.398 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.010 0.010 RESID 31 (D): CA 57.374 57.374 56.272 1.102 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.679 1.067 RESID 32 (S): CA 58.427 58.427 58.351 0.076 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.539 -2.442 RESID 33 (L): CA 55.794 55.794 55.418 0.376 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.079 -0.584 RESID 34 (R): H 9.076 9.076 8.591 0.485 RESID 35 (M): N 118.607 118.607 119.332 -0.725 RESID 35 (M): CA 53.003 53.003 54.377 -1.374 RESID 35 (M): H 8.521 8.521 8.644 -0.123 RESID 36 (A): N 123.494 123.494 122.094 1.400 RESID 36 (A): CA 49.299 49.299 50.047 -0.748 RESID 36 (A): H 9.440 9.440 8.798 0.642 RESID 37 (I): N 116.136 116.136 122.231 -6.095 RESID 37 (I): CA 59.805 59.805 59.084 0.721 RESID 37 (I): H 7.849 7.849 7.969 -0.120 RESID 38 (M): N 125.094 125.094 129.163 -4.069 RESID 38 (M): CA 52.292 52.292 54.960 -2.668 RESID 38 (M): H 8.242 8.242 8.455 -0.213 RESID 39 (V): N 121.400 121.400 115.507 5.893 RESID 39 (V): CA 59.383 59.383 59.463 -0.080 RESID 39 (V): H 8.523 8.523 8.237 0.286 RESID 40 (Q): N 123.935 123.935 124.094 -0.159 RESID 40 (Q): CA 55.578 55.578 56.317 -0.739 RESID 40 (Q): H 8.402 8.402 8.603 -0.201 RESID 42 (P): CA 62.881 62.881 64.605 -1.724 RESID 43 (M): N 116.094 116.094 116.374 -0.280 RESID 43 (M): CA 55.596 55.596 55.922 -0.326 RESID 43 (M): H 8.014 8.014 7.668 0.346 RESID 44 (F): N 115.285 115.285 113.664 1.621 RESID 44 (F): CA 54.826 54.826 55.973 -1.147 RESID 44 (F): H 7.038 7.038 7.053 -0.015 RESID 45 (D): N 118.794 118.794 122.746 -3.952 RESID 45 (D): CA 53.162 53.162 55.437 -2.275 RESID 45 (D): H 8.373 8.373 8.657 -0.284 RESID 46 (G): N 110.990 110.990 110.348 0.642 RESID 46 (G): CA 44.234 44.234 44.656 -0.422 RESID 46 (G): H 7.382 7.382 7.907 -0.525 RESID 47 (K): N 116.894 116.894 121.560 -4.666 RESID 47 (K): CA 54.030 54.030 55.173 -1.143 RESID 47 (K): H 8.049 8.049 8.244 -0.195 RESID 48 (V): N 116.436 116.436 125.303 -8.867 RESID 48 (V): CA 56.703 56.703 59.194 -2.490 RESID 48 (V): H 8.920 8.920 8.756 0.164 RESID 49 (P): CA 61.596 61.596 61.401 0.195 RESID 50 (H): N 124.294 124.294 123.090 1.204 RESID 50 (H): CA 53.907 53.907 55.083 -1.176 RESID 50 (H): H 8.678 8.678 7.617 1.061 RESID 51 (W): N 121.479 121.479 124.428 -2.949 RESID 51 (W): CA 57.129 57.129 56.810 0.319 RESID 51 (W): H 8.756 8.756 8.170 0.586 RESID 52 (Y): N 114.163 114.163 115.645 -1.482 RESID 52 (Y): CA 56.066 56.066 57.387 -1.321 RESID 52 (Y): H 9.313 9.313 9.190 0.123 RESID 53 (H): N 118.763 118.763 120.696 -1.933 RESID 53 (H): CA 59.604 59.604 58.156 1.448 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.327 -1.289 RESID 54 (F): CA 63.458 63.458 62.479 0.979 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.958 -5.980 RESID 55 (S): CA 61.219 61.219 61.683 -0.464 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.586 -1.847 RESID 56 (C): CA 62.790 62.790 62.279 0.511 RESID 56 (C): H 7.016 7.016 8.310 -1.294 RESID 57 (F): N 117.761 117.761 121.764 -4.003 RESID 57 (F): CA 60.929 60.929 61.724 -0.795 RESID 57 (F): H 8.017 8.017 8.180 -0.163 RESID 58 (W): N 114.702 114.702 114.564 0.138 RESID 58 (W): CA 56.453 56.453 58.184 -1.730 RESID 58 (W): H 6.496 6.496 7.545 -1.049 RESID 59 (K): N 117.393 117.393 118.413 -1.020 RESID 59 (K): CA 56.514 56.514 57.708 -1.194 RESID 59 (K): H 7.539 7.539 7.603 -0.064 RESID 60 (V): N 114.682 114.682 117.947 -3.265 RESID 60 (V): CA 62.105 62.105 63.019 -0.914 RESID 60 (V): H 7.072 7.072 7.435 -0.363 RESID 61 (G): N 105.827 105.827 106.762 -0.935 RESID 61 (G): CA 45.394 45.394 44.487 0.907 RESID 61 (G): H 7.428 7.428 7.416 0.012 RESID 62 (H): N 119.294 119.294 121.042 -1.748 RESID 62 (H): CA 55.540 55.540 56.436 -0.896 RESID 62 (H): H 7.560 7.560 7.362 0.198 RESID 63 (S): N 116.800 116.800 117.110 -0.310 RESID 63 (S): CA 57.052 57.052 57.553 -0.501 RESID 63 (S): H 8.374 8.374 8.552 -0.178 RESID 64 (I): N 125.724 125.724 123.305 2.419 RESID 64 (I): CA 60.192 60.192 61.198 -1.006 RESID 64 (I): H 8.765 8.765 8.775 -0.010 RESID 65 (R): N 126.352 126.352 126.447 -0.095 RESID 65 (R): CA 56.787 56.787 57.323 -0.536 RESID 65 (R): H 8.989 8.989 8.862 0.127 RESID 66 (H): N 115.852 115.852 117.009 -1.157 RESID 66 (H): CA 51.801 51.801 52.630 -0.829 RESID 66 (H): H 8.828 8.828 7.799 1.029 RESID 67 (P): CA 65.218 65.218 65.308 -0.090 RESID 68 (D): N 110.757 110.757 116.096 -5.339 RESID 68 (D): CA 54.924 54.924 56.371 -1.447 RESID 68 (D): H 8.534 8.534 8.289 0.245 RESID 69 (V): N 114.622 114.622 113.372 1.250 RESID 69 (V): CA 62.228 62.228 63.547 -1.319 RESID 69 (V): H 7.165 7.165 7.234 -0.069 RESID 70 (E): N 115.759 115.759 119.154 -3.395 RESID 70 (E): CA 57.436 57.436 57.733 -0.297 RESID 70 (E): H 7.841 7.841 7.893 -0.052 RESID 71 (V): N 117.015 117.015 118.878 -1.863 RESID 71 (V): CA 60.245 60.245 61.044 -0.799 RESID 71 (V): H 7.807 7.807 7.905 -0.098 RESID 72 (D): N 131.432 131.432 128.653 2.779 RESID 72 (D): CA 55.707 55.707 55.210 0.497 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.499 -0.553 RESID 73 (G): CA 44.920 44.920 46.138 -1.218 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.146 -0.613 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.686 -0.052 RESID 75 (S): N 109.154 109.154 112.690 -3.536 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.429 0.189 RESID 79 (W): N 124.564 124.564 124.731 -0.167 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.127 2.149 RESID 82 (Q): CA 59.376 59.376 58.927 0.449 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.647 -3.904 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.545 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.470 -2.249 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.027 0.253 RESID 87 (K): N 117.522 117.522 118.918 -1.396 RESID 87 (K): CA 58.507 58.507 59.787 -1.280 RESID 87 (K): H 8.643 8.643 8.317 0.326 RESID 88 (T): N 116.017 116.017 115.576 0.441 RESID 88 (T): CA 66.081 66.081 66.154 -0.073 RESID 88 (T): H 7.837 7.837 8.140 -0.303 RESID 89 (A): N 123.210 123.210 121.492 1.718 RESID 89 (A): CA 54.197 54.197 54.236 -0.039 RESID 89 (A): H 7.830 7.830 7.586 0.244 RESID 90 (E): N 116.765 116.765 118.507 -1.742 RESID 90 (E): CA 57.866 57.866 58.275 -0.409 RESID 90 (E): H 7.712 7.712 7.466 0.246 RESID 91 (A): N 120.568 120.568 122.248 -1.680 RESID 91 (A): CA 52.512 52.512 52.626 -0.114 RESID 91 (A): H 7.473 7.473 7.800 -0.327 RESID 92 (G): N 106.372 106.372 109.272 -2.900 RESID 92 (G): CA 45.200 45.200 44.423 0.777 RESID 92 (G): H 7.896 7.896 7.925 -0.029 RESID 93 (G): N 106.355 106.355 114.415 -8.060 RESID 93 (G): CA 44.404 44.404 45.104 -0.700 RESID 93 (G): H 7.772 7.772 8.129 -0.357 RESID 94 (V): N 118.147 118.147 122.089 -3.942 RESID 94 (V): CA 61.921 61.921 60.306 1.615 RESID 94 (V): H 7.838 7.838 7.845 -0.007 RESID 95 (T): N 116.905 116.905 117.085 -0.180 RESID 95 (T): CA 61.544 61.544 63.501 -1.957 RESID 95 (T): H 8.147 8.147 7.806 0.341 RESID 96 (G): N 110.815 110.815 109.955 0.860 RESID 96 (G): CA 44.858 44.858 44.408 0.450 RESID 96 (G): H 8.318 8.318 8.119 0.199 RESID 97 (K): N 120.781 120.781 119.231 1.550 RESID 97 (K): CA 55.966 55.966 56.022 -0.056 RESID 97 (K): H 8.245 8.245 8.127 0.118 RESID 98 (G): N 109.911 109.911 112.085 -2.174 RESID 98 (G): CA 45.016 45.016 45.810 -0.794 RESID 98 (G): H 8.485 8.485 8.475 0.010 RESID 99 (Q): N 119.745 119.745 119.561 0.184 RESID 99 (Q): CA 55.478 55.478 56.547 -1.069 RESID 99 (Q): H 8.291 8.291 8.424 -0.133 RESID 100 (D): N 120.767 120.767 120.094 0.673 RESID 100 (D): CA 54.258 54.258 54.249 0.009 RESID 100 (D): H 8.372 8.372 8.485 -0.113 RESID 101 (G): N 108.642 108.642 107.874 0.768 RESID 101 (G): CA 45.087 45.087 44.465 0.622 RESID 101 (G): H 8.273 8.273 8.417 -0.144 RESID 102 (I): N 119.653 119.653 119.001 0.652 RESID 102 (I): CA 61.114 61.114 61.934 -0.820 RESID 102 (I): H 7.990 7.990 8.514 -0.524 RESID 103 (G): N 112.288 112.288 111.116 1.172 RESID 103 (G): CA 44.990 44.990 44.872 0.118 RESID 103 (G): H 8.517 8.517 8.106 0.411 RESID 104 (S): N 115.552 115.552 116.566 -1.014 RESID 104 (S): CA 58.120 58.120 59.598 -1.478 RESID 104 (S): H 8.163 8.163 7.901 0.262 RESID 105 (K): N 122.601 122.601 121.289 1.312 RESID 105 (K): CA 56.058 56.058 57.517 -1.459 RESID 105 (K): H 8.337 8.337 8.499 -0.162 RESID 106 (A): N 124.219 124.219 121.027 3.192 RESID 106 (A): CA 52.213 52.213 51.922 0.291 RESID 106 (A): H 8.153 8.153 7.855 0.298 RESID 107 (E): N 119.472 119.472 121.110 -1.638 RESID 107 (E): CA 55.794 55.794 55.818 -0.024 RESID 107 (E): H 8.239 8.239 8.378 -0.139 RESID 108 (K): N 123.677 123.677 124.423 -0.746 RESID 108 (K): CA 56.383 56.383 56.094 0.289 RESID 108 (K): H 8.605 8.605 8.597 0.008 RESID 109 (T): N 115.958 115.958 115.669 0.289 RESID 109 (T): CA 62.041 62.041 61.005 1.036 RESID 109 (T): H 8.021 8.021 8.439 -0.418 RESID 110 (L): N 127.056 127.056 125.751 1.305 RESID 110 (L): CA 54.258 54.258 55.106 -0.848 RESID 110 (L): H 8.920 8.920 8.536 0.384 RESID 111 (G): N 106.863 106.863 108.285 -1.422 RESID 111 (G): CA 45.622 45.622 45.219 0.403 RESID 111 (G): H 8.418 8.418 8.601 -0.183 RESID 112 (D): N 115.365 115.365 118.775 -3.410 RESID 112 (D): CA 53.565 53.565 54.126 -0.561 RESID 112 (D): H 8.680 8.680 8.331 0.349 RESID 113 (F): N 115.749 115.749 117.719 -1.970 RESID 113 (F): CA 56.112 56.112 56.103 0.008 RESID 113 (F): H 7.232 7.232 7.617 -0.385 RESID 114 (A): N 123.603 123.603 124.358 -0.755 RESID 114 (A): CA 50.537 50.537 50.403 0.134 RESID 114 (A): H 8.392 8.392 8.790 -0.398 RESID 115 (A): N 118.473 118.473 122.520 -4.047 RESID 115 (A): CA 50.203 50.203 50.754 -0.551 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.137 -2.838 RESID 117 (Y): CA 57.752 57.752 58.098 -0.346 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.336 -1.750 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.462 3.888 RESID 120 (S): CA 56.997 56.997 57.280 -0.283 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.217 3.777 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.730 3.664 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.561 -0.059 RESID 125 (C): CA 57.197 57.197 58.587 -1.390 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.613 0.781 RESID 126 (K): CA 55.136 55.136 56.487 -1.351 RESID 126 (K): H 8.638 8.638 8.008 0.630 RESID 127 (G): N 111.594 111.594 107.451 4.143 RESID 127 (G): CA 45.534 45.534 46.015 -0.481 RESID 127 (G): H 9.154 9.154 7.660 1.494 RESID 128 (C): N 119.591 119.591 117.538 2.053 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.438 -0.142 RESID 129 (M): CA 56.505 56.505 56.613 -0.108 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.976 -0.913 RESID 130 (E): CA 54.534 54.534 55.703 -1.169 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.732 -3.260 RESID 131 (K): CA 56.014 56.014 56.879 -0.865 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.675 -2.434 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.185 1.745 RESID 133 (E): CA 56.198 56.198 55.115 1.083 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.430 -1.219 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.886 -2.687 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.080 -0.444 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.574 -3.104 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.754 -0.139 RESID 139 (L): CA 52.424 52.424 53.140 -0.716 RESID 139 (L): H 9.080 9.080 8.898 0.182 RESID 140 (S): N 115.766 115.766 112.645 3.121 RESID 140 (S): CA 54.504 54.504 57.188 -2.684 RESID 140 (S): H 9.278 9.278 8.720 0.558 RESID 141 (K): N 118.714 118.714 124.130 -5.416 RESID 141 (K): CA 54.680 54.680 54.174 0.506 RESID 141 (K): H 7.840 7.840 8.103 -0.263 RESID 142 (K): N 126.494 126.494 125.703 0.791 RESID 142 (K): CA 54.522 54.522 57.444 -2.921 RESID 142 (K): H 8.063 8.063 8.288 -0.225 RESID 143 (M): N 119.894 119.894 123.147 -3.253 RESID 143 (M): CA 54.675 54.675 54.364 0.311 RESID 143 (M): H 8.804 8.804 8.743 0.061 RESID 144 (V): N 122.028 122.028 122.089 -0.061 RESID 144 (V): CA 61.645 61.645 60.886 0.759 RESID 144 (V): H 8.193 8.193 8.526 -0.333 RESID 145 (D): N 131.694 131.694 127.662 4.032 RESID 145 (D): CA 50.326 50.326 51.296 -0.970 RESID 145 (D): H 9.811 9.811 8.650 1.161 RESID 146 (P): HA 4.108 4.108 4.231 -0.123 RESID 146 (P): CA 64.107 64.107 64.560 -0.453 RESID 147 (E): N 115.294 115.294 117.083 -1.789 RESID 147 (E): CA 56.541 56.541 57.073 -0.532 RESID 147 (E): H 8.320 8.320 8.408 -0.088 RESID 148 (K): N 117.929 117.929 119.180 -1.251 RESID 148 (K): CA 53.097 53.097 53.587 -0.490 RESID 148 (K): H 7.660 7.660 7.285 0.375 RESID 149 (P): HA 4.233 4.233 4.346 -0.113 RESID 149 (P): CA 64.886 64.886 64.685 0.201 RESID 150 (Q): N 119.531 119.531 115.695 3.836 RESID 150 (Q): CA 56.883 56.883 57.543 -0.660 RESID 150 (Q): H 9.378 9.378 8.425 0.953 RESID 151 (L): N 117.441 117.441 117.741 -0.300 RESID 151 (L): CA 54.333 54.333 55.939 -1.606 RESID 151 (L): H 7.142 7.142 7.449 -0.307 RESID 152 (G): N 103.991 103.991 104.764 -0.773 RESID 152 (G): CA 44.272 44.272 44.705 -0.433 RESID 152 (G): H 7.441 7.441 7.452 -0.011 RESID 153 (M): N 120.094 120.094 120.788 -0.694 RESID 153 (M): CA 55.456 55.456 56.175 -0.719 RESID 153 (M): H 8.224 8.224 8.303 -0.080 RESID 154 (I): N 121.419 121.419 125.556 -4.137 RESID 154 (I): CA 58.867 58.867 59.167 -0.300 RESID 154 (I): H 8.168 8.168 8.854 -0.686 RESID 155 (D): N 118.739 118.739 128.377 -9.638 RESID 155 (D): CA 55.803 55.803 54.487 1.316 RESID 155 (D): H 7.966 7.966 8.586 -0.620 RESID 156 (R): N 123.603 123.603 124.302 -0.699 RESID 156 (R): CA 54.689 54.689 55.023 -0.334 RESID 156 (R): H 7.803 7.803 8.148 -0.345 RESID 157 (W): N 122.394 122.394 125.917 -3.523 RESID 157 (W): CA 56.769 56.769 56.434 0.335 RESID 157 (W): H 8.527 8.527 8.241 0.286 RESID 158 (Y): N 114.400 114.400 114.350 0.050 RESID 158 (Y): CA 56.389 56.389 57.859 -1.470 RESID 158 (Y): H 9.752 9.752 9.088 0.664 RESID 159 (H): N 120.603 120.603 121.413 -0.810 RESID 159 (H): CA 57.330 57.330 55.438 1.892 RESID 159 (H): H 9.511 9.511 8.246 1.265 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.730 -5.455 RESID 161 (G): CA 46.543 46.543 47.160 -0.617 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.627 0.580 RESID 162 (C): CA 62.166 62.166 62.299 -0.133 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.015 2.820 RESID 163 (F): CA 60.820 60.820 61.751 -0.931 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.595 -3.737 RESID 164 (V): CA 66.673 66.673 66.611 0.062 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.720 -1.247 RESID 165 (K): CA 58.727 58.727 59.315 -0.587 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.718 -0.069 RESID 166 (N): CA 52.635 52.635 52.683 -0.048 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.091 -0.946 RESID 167 (R): CA 60.481 60.481 60.131 0.350 RESID 167 (R): H 7.119 7.119 7.514 -0.395 RESID 168 (E): N 118.509 118.509 119.525 -1.016 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.560 -0.136 RESID 169 (E): N 122.739 122.739 120.196 2.543 RESID 169 (E): CA 58.892 58.892 58.419 0.473 RESID 169 (E): H 8.395 8.395 8.445 -0.050 RESID 170 (L): N 115.955 115.955 116.283 -0.328 RESID 170 (L): CA 54.925 54.925 54.821 0.104 RESID 170 (L): H 7.761 7.761 7.755 0.006 RESID 171 (G): N 106.618 106.618 106.940 -0.322 RESID 171 (G): CA 45.188 45.188 45.758 -0.570 RESID 171 (G): H 7.734 7.734 7.767 -0.033 RESID 172 (F): N 123.738 123.738 121.362 2.376 RESID 172 (F): CA 57.734 57.734 56.160 1.574 RESID 172 (F): H 8.125 8.125 8.210 -0.085 RESID 173 (R): N 126.794 126.794 125.252 1.542 RESID 173 (R): CA 55.154 55.154 56.003 -0.849 RESID 173 (R): H 5.925 5.925 7.580 -1.655 RESID 174 (P): HA 4.175 4.175 4.516 -0.341 RESID 174 (P): CA 65.163 65.163 65.237 -0.074 RESID 175 (E): N 112.619 112.619 117.243 -4.624 RESID 175 (E): CA 56.944 56.944 56.962 -0.018 RESID 175 (E): H 8.966 8.966 8.469 0.497 RESID 176 (Y): N 122.386 122.386 119.423 2.963 RESID 176 (Y): CA 52.993 52.993 58.819 -5.826 RESID 176 (Y): H 7.514 7.514 7.069 0.445 RESID 177 (S): N 112.252 112.252 116.613 -4.361 RESID 177 (S): CA 55.415 55.415 56.050 -0.635 RESID 177 (S): H 8.126 8.126 9.626 -1.500 RESID 178 (A): N 121.897 121.897 124.355 -2.458 RESID 178 (A): CA 53.959 53.959 55.369 -1.410 RESID 178 (A): H 8.449 8.449 8.546 -0.097 RESID 179 (S): N 106.363 106.363 111.071 -4.708 RESID 179 (S): CA 58.892 58.892 59.767 -0.875 RESID 179 (S): H 7.450 7.450 8.219 -0.769 RESID 180 (Q): N 118.340 118.340 119.269 -0.929 RESID 180 (Q): CA 55.953 55.953 55.740 0.213 RESID 180 (Q): H 7.598 7.598 7.264 0.334 RESID 181 (L): N 119.508 119.508 121.493 -1.985 RESID 181 (L): CA 55.136 55.136 55.255 -0.119 RESID 181 (L): H 7.652 7.652 7.496 0.156 RESID 182 (K): N 128.519 128.519 125.112 3.407 RESID 182 (K): CA 58.640 58.640 58.049 0.591 RESID 182 (K): H 9.088 9.088 8.723 0.365 RESID 183 (G): N 113.965 113.965 114.966 -1.001 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.303 -0.476 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.543 -6.890 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.437 0.261 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.087 -1.288 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.796 1.143 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.272 -0.691 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.780 0.816 RESID 192 (K): CA 60.087 60.087 59.715 0.372 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.146 0.072 RESID 194 (A): N 121.240 121.240 121.942 -0.702 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.850 -0.841 RESID 195 (L): CA 57.254 57.254 57.844 -0.590 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.275 -0.356 RESID 196 (K): CA 59.454 59.454 59.614 -0.160 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.999 -3.701 RESID 197 (K): CA 58.085 58.085 59.014 -0.929 RESID 197 (K): H 7.322 7.322 7.833 -0.511 RESID 198 (Q): N 115.826 115.826 117.175 -1.349 RESID 198 (Q): CA 57.281 57.281 57.249 0.032 RESID 198 (Q): H 7.315 7.315 7.694 -0.379 RESID 199 (L): N 117.828 117.828 122.495 -4.667 RESID 199 (L): CA 51.380 51.380 52.104 -0.724 RESID 199 (L): H 8.025 8.025 8.292 -0.267 RESID 200 (P): CA 63.527 63.527 63.372 0.155 RESID 201 (G): N 108.409 108.409 107.278 1.131 RESID 201 (G): CA 44.297 44.297 44.810 -0.513 RESID 201 (G): H 8.370 8.370 7.884 0.486 RESID 202 (V): N 120.044 120.044 121.113 -1.069 RESID 202 (V): CA 61.298 61.298 60.475 0.823 RESID 202 (V): H 8.050 8.050 8.210 -0.160 RESID 203 (K): N 124.891 124.891 127.299 -2.408 RESID 203 (K): CA 55.636 55.636 57.614 -1.978 RESID 203 (K): H 8.350 8.350 8.583 -0.233 RESID 204 (S): N 117.895 117.895 119.348 -1.453 RESID 204 (S): CA 57.849 57.849 58.156 -0.307 RESID 204 (S): H 8.375 8.375 8.665 -0.290 RESID 205 (E): N 123.136 123.136 120.564 2.572 RESID 205 (E): CA 56.237 56.237 55.800 0.437 RESID 205 (E): H 8.516 8.516 7.994 0.522 RESID 206 (G): N 109.546 109.546 109.034 0.512 RESID 206 (G): CA 44.867 44.867 44.936 -0.069 RESID 206 (G): H 8.378 8.378 8.476 -0.098 RESID 207 (K): N 120.795 120.795 121.608 -0.813 RESID 207 (K): CA 55.675 55.675 55.928 -0.254 RESID 207 (K): H 8.120 8.120 8.216 -0.096 RESID 208 (R): N 122.719 122.719 120.992 1.727 RESID 208 (R): CA 55.610 55.610 56.318 -0.708 RESID 208 (R): H 8.403 8.403 8.556 -0.153 RESID 209 (K): N 122.771 122.771 122.873 -0.102 RESID 209 (K): CA 56.294 56.294 56.603 -0.309 RESID 209 (K): H 8.344 8.344 8.290 0.054 RESID 210 (G): N 110.488 110.488 113.973 -3.485 RESID 210 (G): CA 45.060 45.060 45.026 0.034 RESID 210 (G): H 8.587 8.587 8.471 0.116 RESID 211 (D): N 120.011 120.011 121.730 -1.719 RESID 211 (D): CA 53.933 53.933 54.757 -0.824 RESID 211 (D): H 8.192 8.192 8.301 -0.109 RESID 212 (E): N 120.328 120.328 122.763 -2.435 RESID 212 (E): CA 56.435 56.435 55.694 0.741 RESID 212 (E): H 8.386 8.386 8.210 0.176 RESID 213 (V): N 119.504 119.504 118.556 0.948 RESID 213 (V): CA 61.539 61.539 63.525 -1.986 RESID 213 (V): H 8.070 8.070 8.519 -0.449 N HA C CA CB H RESID 4 (S): 3.094 ----- ----- -1.738 ----- 0.203 RESID 5 (S): 1.538 ----- ----- -0.267 ----- 0.678 RESID 6 (D): -1.278 ----- ----- -0.580 ----- -0.157 RESID 7 (K): -0.249 ----- ----- -0.779 ----- 0.358 RESID 8 (L): 1.127 ----- ----- 0.261 ----- -0.017 RESID 9 (Y): -5.273 ----- ----- -2.116 ----- -0.746 RESID 10 (R): 0.281 ----- ----- -0.661 ----- -0.524 RESID 11 (V): -1.869 ----- ----- -1.545 ----- 0.105 RESID 12 (E): -4.956 ----- ----- -0.518 ----- 0.026 RESID 13 (Y): -1.897 ----- ----- -0.634 ----- -0.561 RESID 14 (A): -1.769 ----- ----- 0.870 ----- 0.645 RESID 15 (K): -1.794 ----- ----- -0.486 ----- -1.950 RESID 16 (S): 3.789 ----- ----- 0.038 ----- 0.312 RESID 17 (G): 2.290 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.666 ----- ----- -0.099 ----- 0.899 RESID 19 (A): 0.959 ----- ----- -0.511 ----- 0.707 RESID 20 (S): -1.274 ----- ----- 0.077 ----- 0.289 RESID 21 (C): 0.073 ----- ----- -1.763 ----- -0.680 RESID 22 (K): -1.024 ----- ----- -1.724 ----- 0.403 RESID 23 (K): 2.068 ----- ----- -0.995 ----- 1.072 RESID 24 (C): 0.099 ----- ----- 0.934 ----- 0.014 RESID 25 (S): 2.137 ----- ----- 0.818 ----- -0.184 RESID 26 (E): -1.881 ----- ----- -1.637 ----- 0.692 RESID 27 (S): 0.534 ----- ----- 0.047 ----- 0.058 RESID 28 (I): 3.053 ----- ----- -0.492 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.398 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.187 ----- 0.423 RESID 31 (D): 0.010 ----- ----- 1.102 ----- 0.216 RESID 32 (S): 1.067 ----- ----- 0.076 ----- 0.136 RESID 33 (L): -2.442 ----- ----- 0.376 ----- 0.097 RESID 34 (R): 0.122 ----- ----- -0.584 ----- 0.485 RESID 35 (M): -0.725 ----- ----- -1.374 ----- -0.123 RESID 36 (A): 1.400 ----- ----- -0.748 ----- 0.642 RESID 37 (I): -6.095 ----- ----- 0.721 ----- -0.120 RESID 38 (M): -4.069 ----- ----- -2.668 ----- -0.213 RESID 39 (V): 5.893 ----- ----- -0.080 ----- 0.286 RESID 40 (Q): -0.159 ----- ----- -0.739 ----- -0.201 RESID 42 (P): ----- ----- ----- -1.724 ----- ----- RESID 43 (M): -0.280 ----- ----- -0.326 ----- 0.346 RESID 44 (F): 1.621 ----- ----- -1.147 ----- -0.015 RESID 45 (D): -3.952 ----- ----- -2.275 ----- -0.284 RESID 46 (G): 0.642 ----- ----- -0.422 ----- -0.525 RESID 47 (K): -4.666 ----- ----- -1.143 ----- -0.195 RESID 48 (V): -8.867 ----- ----- -2.490 ----- 0.164 RESID 49 (P): ----- ----- ----- 0.195 ----- ----- RESID 50 (H): 1.204 ----- ----- -1.176 ----- 1.061 RESID 51 (W): -2.949 ----- ----- 0.319 ----- 0.586 RESID 52 (Y): -1.482 ----- ----- -1.321 ----- 0.123 RESID 53 (H): -1.933 ----- ----- 1.448 ----- 0.418 RESID 54 (F): -1.289 ----- ----- 0.979 ----- 0.209 RESID 55 (S): -5.980 ----- ----- -0.464 ----- 0.519 RESID 56 (C): -1.847 ----- ----- 0.511 ----- -1.294 RESID 57 (F): -4.003 ----- ----- -0.795 ----- -0.163 RESID 58 (W): 0.138 ----- ----- -1.730 ----- -1.049 RESID 59 (K): -1.020 ----- ----- -1.194 ----- -0.064 RESID 60 (V): -3.265 ----- ----- -0.914 ----- -0.363 RESID 61 (G): -0.935 ----- ----- 0.907 ----- 0.012 RESID 62 (H): -1.748 ----- ----- -0.896 ----- 0.198 RESID 63 (S): -0.310 ----- ----- -0.501 ----- -0.178 RESID 64 (I): 2.419 ----- ----- -1.006 ----- -0.010 RESID 65 (R): -0.095 ----- ----- -0.536 ----- 0.127 RESID 66 (H): -1.157 ----- ----- -0.829 ----- 1.029 RESID 67 (P): ----- ----- ----- -0.090 ----- ----- RESID 68 (D): -5.339 ----- ----- -1.447 ----- 0.245 RESID 69 (V): 1.250 ----- ----- -1.319 ----- -0.069 RESID 70 (E): -3.395 ----- ----- -0.297 ----- -0.052 RESID 71 (V): -1.863 ----- ----- -0.799 ----- -0.098 RESID 72 (D): 2.779 ----- ----- 0.497 ----- 0.070 RESID 73 (G): -0.553 ----- ----- -1.218 ----- -0.082 RESID 74 (F): -0.613 ----- ----- 0.486 ----- -0.052 RESID 75 (S): -3.536 ----- ----- -0.486 ----- -0.154 RESID 76 (E): -1.134 ----- ----- -0.307 ----- -0.126 RESID 77 (L): -1.689 ----- ----- -0.928 ----- -0.227 RESID 78 (R): -0.738 ----- ----- 0.361 ----- 0.189 RESID 79 (W): -0.167 ----- ----- 0.766 ----- 0.049 RESID 80 (D): -0.340 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.965 ----- ----- -0.321 ----- -0.486 RESID 82 (Q): 2.149 ----- ----- 0.449 ----- 0.369 RESID 83 (Q): -3.904 ----- ----- -0.548 ----- -0.090 RESID 84 (K): -1.372 ----- ----- -0.717 ----- -0.545 RESID 85 (V): 2.060 ----- ----- -0.600 ----- 0.290 RESID 86 (K): -2.249 ----- ----- 0.070 ----- 0.253 RESID 87 (K): -1.396 ----- ----- -1.280 ----- 0.326 RESID 88 (T): 0.441 ----- ----- -0.073 ----- -0.303 RESID 89 (A): 1.718 ----- ----- -0.039 ----- 0.244 RESID 90 (E): -1.742 ----- ----- -0.409 ----- 0.246 RESID 91 (A): -1.680 ----- ----- -0.114 ----- -0.327 RESID 92 (G): -2.900 ----- ----- 0.777 ----- -0.029 RESID 93 (G): -8.060 ----- ----- -0.700 ----- -0.357 RESID 94 (V): -3.942 ----- ----- 1.615 ----- -0.007 RESID 95 (T): -0.180 ----- ----- -1.957 ----- 0.341 RESID 96 (G): 0.860 ----- ----- 0.450 ----- 0.199 RESID 97 (K): 1.550 ----- ----- -0.056 ----- 0.118 RESID 98 (G): -2.174 ----- ----- -0.794 ----- 0.010 RESID 99 (Q): 0.184 ----- ----- -1.069 ----- -0.133 RESID 100 (D): 0.673 ----- ----- 0.009 ----- -0.113 RESID 101 (G): 0.768 ----- ----- 0.622 ----- -0.144 RESID 102 (I): 0.652 ----- ----- -0.820 ----- -0.524 RESID 103 (G): 1.172 ----- ----- 0.118 ----- 0.411 RESID 104 (S): -1.014 ----- ----- -1.478 ----- 0.262 RESID 105 (K): 1.312 ----- ----- -1.459 ----- -0.162 RESID 106 (A): 3.192 ----- ----- 0.291 ----- 0.298 RESID 107 (E): -1.638 ----- ----- -0.024 ----- -0.139 RESID 108 (K): -0.746 ----- ----- 0.289 ----- 0.008 RESID 109 (T): 0.289 ----- ----- 1.036 ----- -0.418 RESID 110 (L): 1.305 ----- ----- -0.848 ----- 0.384 RESID 111 (G): -1.422 ----- ----- 0.403 ----- -0.183 RESID 112 (D): -3.410 ----- ----- -0.561 ----- 0.349 RESID 113 (F): -1.970 ----- ----- 0.008 ----- -0.385 RESID 114 (A): -0.755 ----- ----- 0.134 ----- -0.398 RESID 115 (A): -4.047 ----- ----- -0.551 ----- 0.076 RESID 116 (E): -6.239 ----- ----- -0.596 ----- 0.349 RESID 117 (Y): -2.838 ----- ----- -0.346 ----- -0.506 RESID 118 (A): -1.750 ----- ----- 0.585 ----- 0.592 RESID 119 (K): -2.284 ----- ----- -0.505 ----- -1.987 RESID 120 (S): 3.888 ----- ----- -0.283 ----- 0.169 RESID 122 (R): -4.601 ----- ----- 0.150 ----- 1.115 RESID 123 (S): 3.777 ----- ----- -0.292 ----- 1.759 RESID 124 (T): 3.664 ----- ----- -0.151 ----- 0.793 RESID 125 (C): -0.059 ----- ----- -1.390 ----- -0.226 RESID 126 (K): 0.781 ----- ----- -1.351 ----- 0.630 RESID 127 (G): 4.143 ----- ----- -0.481 ----- 1.494 RESID 128 (C): 2.053 ----- ----- 0.773 ----- 0.412 RESID 129 (M): -0.142 ----- ----- -0.108 ----- -0.077 RESID 130 (E): -0.913 ----- ----- -1.169 ----- 0.826 RESID 131 (K): -3.260 ----- ----- -0.865 ----- 0.012 RESID 132 (I): -2.434 ----- ----- -0.527 ----- 0.151 RESID 133 (E): 1.745 ----- ----- 1.083 ----- 0.158 RESID 134 (K): -1.219 ----- ----- -0.129 ----- -0.324 RESID 135 (G): -1.336 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.687 ----- ----- -1.714 ----- -0.192 RESID 137 (V): -0.444 ----- ----- 0.487 ----- 0.125 RESID 138 (R): -3.104 ----- ----- -0.989 ----- 0.377 RESID 139 (L): -0.139 ----- ----- -0.716 ----- 0.182 RESID 140 (S): 3.121 ----- ----- -2.684 ----- 0.558 RESID 141 (K): -5.416 ----- ----- 0.506 ----- -0.263 RESID 142 (K): 0.791 ----- ----- -2.921 ----- -0.225 RESID 143 (M): -3.253 ----- ----- 0.311 ----- 0.061 RESID 144 (V): -0.061 ----- ----- 0.759 ----- -0.333 RESID 145 (D): 4.032 ----- ----- -0.970 ----- 1.161 RESID 146 (P): ----- -0.123 ----- -0.453 ----- ----- RESID 147 (E): -1.789 ----- ----- -0.532 ----- -0.088 RESID 148 (K): -1.251 ----- ----- -0.490 ----- 0.375 RESID 149 (P): ----- -0.113 ----- 0.201 ----- ----- RESID 150 (Q): 3.836 ----- ----- -0.660 ----- 0.953 RESID 151 (L): -0.300 ----- ----- -1.606 ----- -0.307 RESID 152 (G): -0.773 ----- ----- -0.433 ----- -0.011 RESID 153 (M): -0.694 ----- ----- -0.719 ----- -0.080 RESID 154 (I): -4.137 ----- ----- -0.300 ----- -0.686 RESID 155 (D): -9.638 ----- ----- 1.316 ----- -0.620 RESID 156 (R): -0.699 ----- ----- -0.334 ----- -0.345 RESID 157 (W): -3.523 ----- ----- 0.335 ----- 0.286 RESID 158 (Y): 0.050 ----- ----- -1.470 ----- 0.664 RESID 159 (H): -0.810 ----- ----- 1.892 ----- 1.265 RESID 160 (P): ----- -0.102 ----- 1.411 ----- ----- RESID 161 (G): -5.455 ----- ----- -0.617 ----- 0.592 RESID 162 (C): 0.580 ----- ----- -0.133 ----- -1.032 RESID 163 (F): 2.820 ----- ----- -0.931 ----- 0.021 RESID 164 (V): -3.737 ----- ----- 0.062 ----- -0.129 RESID 165 (K): -1.247 ----- ----- -0.587 ----- -0.453 RESID 166 (N): -0.069 ----- ----- -0.048 ----- -0.247 RESID 167 (R): -0.946 ----- ----- 0.350 ----- -0.395 RESID 168 (E): -1.016 ----- ----- -0.399 ----- -0.136 RESID 169 (E): 2.543 ----- ----- 0.473 ----- -0.050 RESID 170 (L): -0.328 ----- ----- 0.104 ----- 0.006 RESID 171 (G): -0.322 ----- ----- -0.570 ----- -0.033 RESID 172 (F): 2.376 ----- ----- 1.574 ----- -0.085 RESID 173 (R): 1.542 ----- ----- -0.849 ----- -1.655 RESID 174 (P): ----- -0.341 ----- -0.074 ----- ----- RESID 175 (E): -4.624 ----- ----- -0.018 ----- 0.497 RESID 176 (Y): 2.963 ----- ----- -5.826 ----- 0.445 RESID 177 (S): -4.361 ----- ----- -0.635 ----- -1.500 RESID 178 (A): -2.458 ----- ----- -1.410 ----- -0.097 RESID 179 (S): -4.708 ----- ----- -0.875 ----- -0.769 RESID 180 (Q): -0.929 ----- ----- 0.213 ----- 0.334 RESID 181 (L): -1.985 ----- ----- -0.119 ----- 0.156 RESID 182 (K): 3.407 ----- ----- 0.591 ----- 0.365 RESID 183 (G): -1.001 ----- ----- -0.486 ----- 0.222 RESID 184 (F): -0.476 ----- ----- -0.380 ----- -0.021 RESID 185 (S): -6.890 ----- ----- -0.833 ----- -0.445 RESID 186 (L): -1.149 ----- ----- 0.261 ----- 0.015 RESID 187 (L): -1.288 ----- ----- 0.369 ----- -0.150 RESID 188 (A): -1.798 ----- ----- -0.396 ----- 0.351 RESID 189 (T): 1.143 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.771 ----- ----- -0.350 ----- 0.852 RESID 191 (D): -0.691 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.816 ----- ----- 0.372 ----- 0.343 RESID 193 (E): -3.886 ----- ----- -0.863 ----- 0.072 RESID 194 (A): -0.702 ----- ----- -0.317 ----- -0.074 RESID 195 (L): -0.841 ----- ----- -0.590 ----- 0.357 RESID 196 (K): -0.356 ----- ----- -0.160 ----- 0.258 RESID 197 (K): -3.701 ----- ----- -0.929 ----- -0.511 RESID 198 (Q): -1.349 ----- ----- 0.032 ----- -0.379 RESID 199 (L): -4.667 ----- ----- -0.724 ----- -0.267 RESID 200 (P): ----- ----- ----- 0.155 ----- ----- RESID 201 (G): 1.131 ----- ----- -0.513 ----- 0.486 RESID 202 (V): -1.069 ----- ----- 0.823 ----- -0.160 RESID 203 (K): -2.408 ----- ----- -1.978 ----- -0.233 RESID 204 (S): -1.453 ----- ----- -0.307 ----- -0.290 RESID 205 (E): 2.572 ----- ----- 0.437 ----- 0.522 RESID 206 (G): 0.512 ----- ----- -0.069 ----- -0.098 RESID 207 (K): -0.813 ----- ----- -0.254 ----- -0.096 RESID 208 (R): 1.727 ----- ----- -0.708 ----- -0.153 RESID 209 (K): -0.102 ----- ----- -0.309 ----- 0.054 RESID 210 (G): -3.485 ----- ----- 0.034 ----- 0.116 RESID 211 (D): -1.719 ----- ----- -0.824 ----- -0.109 RESID 212 (E): -2.435 ----- ----- 0.741 ----- 0.176 RESID 213 (V): 0.948 ----- ----- -1.986 ----- -0.449 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 199 Average Difference: 0.893 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 4 Average Difference: 0.170 +/- 0.114 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 209 Average Difference: 0.398 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 199 Average Difference: -0.037 +/- 0.515 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.279 -0.230 RESID 4 (S): N 117.200 117.200 116.324 0.876 RESID 4 (S): CA 58.033 58.033 57.825 0.207 RESID 4 (S): H 8.517 8.517 8.458 0.059 RESID 5 (S): N 117.200 117.200 116.693 0.507 RESID 5 (S): CA 57.862 57.862 58.918 -1.056 RESID 5 (S): H 8.360 8.360 8.368 -0.008 RESID 6 (D): N 122.367 122.367 120.186 2.181 RESID 6 (D): CA 53.834 53.834 54.072 -0.238 RESID 6 (D): H 8.319 8.319 8.702 -0.383 RESID 7 (K): N 120.499 120.499 119.350 1.149 RESID 7 (K): CA 55.812 55.812 57.068 -1.256 RESID 7 (K): H 8.147 8.147 7.761 0.386 RESID 8 (L): N 123.053 123.053 121.381 1.672 RESID 8 (L): CA 55.461 55.461 55.572 -0.111 RESID 8 (L): H 8.763 8.763 8.692 0.071 RESID 9 (Y): N 110.539 110.539 116.073 -5.534 RESID 9 (Y): CA 53.925 53.925 56.218 -2.293 RESID 9 (Y): H 6.704 6.704 7.452 -0.748 RESID 10 (R): N 120.781 120.781 120.529 0.252 RESID 10 (R): CA 54.084 54.084 54.770 -0.686 RESID 10 (R): H 8.290 8.290 8.873 -0.583 RESID 11 (V): N 122.794 122.794 124.676 -1.882 RESID 11 (V): CA 58.094 58.094 59.654 -1.560 RESID 11 (V): H 8.878 8.878 8.791 0.087 RESID 12 (E): N 119.267 119.267 124.233 -4.966 RESID 12 (E): CA 54.241 54.241 54.766 -0.525 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.352 -1.770 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.666 -0.480 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.011 3.783 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.688 2.290 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.279 -0.098 RESID 18 (R): H 8.473 8.473 7.573 0.900 RESID 19 (A): N 123.894 123.894 122.927 0.967 RESID 19 (A): CA 51.704 51.704 52.208 -0.504 RESID 19 (A): H 8.773 8.773 8.063 0.710 RESID 20 (S): N 116.692 116.692 117.957 -1.265 RESID 20 (S): CA 56.681 56.681 56.594 0.087 RESID 20 (S): H 8.589 8.589 8.292 0.297 RESID 21 (C): N 125.273 125.273 125.201 0.072 RESID 21 (C): CA 57.694 57.694 59.435 -1.742 RESID 21 (C): H 8.043 8.043 8.706 -0.663 RESID 22 (K): N 128.187 128.187 129.180 -0.993 RESID 22 (K): CA 55.880 55.880 57.562 -1.683 RESID 22 (K): H 8.556 8.556 8.108 0.448 RESID 23 (K): N 121.212 121.212 119.094 2.118 RESID 23 (K): CA 57.076 57.076 58.031 -0.955 RESID 23 (K): H 8.954 8.954 7.835 1.119 RESID 24 (C): N 116.990 116.990 116.873 0.117 RESID 24 (C): CA 58.788 58.788 57.841 0.947 RESID 24 (C): H 8.159 8.159 8.119 0.040 RESID 25 (S): N 116.069 116.069 113.915 2.154 RESID 25 (S): CA 61.034 61.034 60.205 0.829 RESID 25 (S): H 8.079 8.079 8.245 -0.166 RESID 26 (E): N 120.600 120.600 122.470 -1.870 RESID 26 (E): CA 55.136 55.136 56.762 -1.626 RESID 26 (E): H 8.249 8.249 7.545 0.704 RESID 27 (S): N 116.320 116.320 115.775 0.545 RESID 27 (S): CA 58.834 58.834 58.779 0.055 RESID 27 (S): H 8.712 8.712 8.648 0.064 RESID 28 (I): N 126.595 126.595 123.540 3.055 RESID 28 (I): CA 58.173 58.173 58.656 -0.483 RESID 28 (I): H 8.420 8.420 9.034 -0.614 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.402 1.661 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.024 -0.004 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.679 1.067 RESID 32 (S): CA 58.427 58.427 58.351 0.076 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.539 -2.442 RESID 33 (L): CA 55.794 55.794 55.418 0.376 RESID 33 (L): H 8.808 8.808 8.709 0.099 RESID 34 (R): N 124.588 124.588 124.465 0.123 RESID 34 (R): CA 53.495 53.495 54.078 -0.584 RESID 34 (R): H 9.076 9.076 8.592 0.484 RESID 35 (M): N 118.607 118.607 119.344 -0.737 RESID 35 (M): CA 53.003 53.003 54.399 -1.396 RESID 35 (M): H 8.521 8.521 8.643 -0.122 RESID 36 (A): N 123.494 123.494 122.147 1.347 RESID 36 (A): CA 49.299 49.299 50.115 -0.816 RESID 36 (A): H 9.440 9.440 8.855 0.585 RESID 37 (I): N 116.136 116.136 122.591 -6.455 RESID 37 (I): CA 59.805 59.805 59.371 0.434 RESID 37 (I): H 7.849 7.849 8.148 -0.299 RESID 38 (M): N 125.094 125.094 129.113 -4.019 RESID 38 (M): CA 52.292 52.292 56.644 -4.352 RESID 38 (M): H 8.242 8.242 8.568 -0.326 RESID 39 (V): N 121.400 121.400 117.219 4.181 RESID 39 (V): CA 59.383 59.383 59.791 -0.408 RESID 39 (V): H 8.523 8.523 8.213 0.310 RESID 40 (Q): N 123.935 123.935 125.104 -1.169 RESID 40 (Q): CA 55.578 55.578 55.579 -0.001 RESID 40 (Q): H 8.402 8.402 8.409 -0.007 RESID 42 (P): CA 62.881 62.881 64.593 -1.712 RESID 43 (M): N 116.094 116.094 116.044 0.050 RESID 43 (M): CA 55.596 55.596 55.617 -0.021 RESID 43 (M): H 8.014 8.014 7.802 0.212 RESID 44 (F): N 115.285 115.285 114.093 1.192 RESID 44 (F): CA 54.826 54.826 55.953 -1.127 RESID 44 (F): H 7.038 7.038 6.972 0.066 RESID 45 (D): N 118.794 118.794 122.426 -3.632 RESID 45 (D): CA 53.162 53.162 55.168 -2.006 RESID 45 (D): H 8.373 8.373 8.643 -0.270 RESID 46 (G): N 110.990 110.990 111.690 -0.700 RESID 46 (G): CA 44.234 44.234 44.983 -0.750 RESID 46 (G): H 7.382 7.382 8.258 -0.876 RESID 47 (K): N 116.894 116.894 121.307 -4.413 RESID 47 (K): CA 54.030 54.030 54.851 -0.821 RESID 47 (K): H 8.049 8.049 8.151 -0.102 RESID 48 (V): N 116.436 116.436 123.798 -7.362 RESID 48 (V): CA 56.703 56.703 58.947 -2.244 RESID 48 (V): H 8.920 8.920 8.819 0.101 RESID 49 (P): CA 61.596 61.596 61.440 0.157 RESID 50 (H): N 124.294 124.294 123.099 1.195 RESID 50 (H): CA 53.907 53.907 55.084 -1.177 RESID 50 (H): H 8.678 8.678 7.658 1.020 RESID 51 (W): N 121.479 121.479 124.423 -2.944 RESID 51 (W): CA 57.129 57.129 56.802 0.327 RESID 51 (W): H 8.756 8.756 8.166 0.590 RESID 52 (Y): N 114.163 114.163 115.616 -1.453 RESID 52 (Y): CA 56.066 56.066 57.344 -1.278 RESID 52 (Y): H 9.313 9.313 9.173 0.140 RESID 53 (H): N 118.763 118.763 120.665 -1.902 RESID 53 (H): CA 59.604 59.604 58.130 1.474 RESID 53 (H): H 8.838 8.838 8.389 0.449 RESID 54 (F): N 123.038 123.038 124.301 -1.263 RESID 54 (F): CA 63.458 63.458 62.465 0.994 RESID 54 (F): H 8.501 8.501 8.282 0.219 RESID 55 (S): N 108.978 108.978 114.948 -5.970 RESID 55 (S): CA 61.219 61.219 61.668 -0.449 RESID 55 (S): H 9.170 9.170 8.637 0.533 RESID 56 (C): N 119.739 119.739 121.556 -1.817 RESID 56 (C): CA 62.790 62.790 62.235 0.555 RESID 56 (C): H 7.016 7.016 8.283 -1.267 RESID 57 (F): N 117.761 117.761 121.798 -4.037 RESID 57 (F): CA 60.929 60.929 61.671 -0.742 RESID 57 (F): H 8.017 8.017 8.069 -0.052 RESID 58 (W): N 114.702 114.702 114.084 0.618 RESID 58 (W): CA 56.453 56.453 57.926 -1.473 RESID 58 (W): H 6.496 6.496 7.468 -0.972 RESID 59 (K): N 117.393 117.393 117.724 -0.331 RESID 59 (K): CA 56.514 56.514 57.709 -1.195 RESID 59 (K): H 7.539 7.539 7.606 -0.067 RESID 60 (V): N 114.682 114.682 117.937 -3.255 RESID 60 (V): CA 62.105 62.105 63.044 -0.939 RESID 60 (V): H 7.072 7.072 7.418 -0.346 RESID 61 (G): N 105.827 105.827 106.817 -0.990 RESID 61 (G): CA 45.394 45.394 44.638 0.756 RESID 61 (G): H 7.428 7.428 7.584 -0.156 RESID 62 (H): N 119.294 119.294 118.982 0.312 RESID 62 (H): CA 55.540 55.540 56.656 -1.115 RESID 62 (H): H 7.560 7.560 7.750 -0.190 RESID 63 (S): N 116.800 116.800 117.374 -0.574 RESID 63 (S): CA 57.052 57.052 57.755 -0.703 RESID 63 (S): H 8.374 8.374 8.366 0.008 RESID 64 (I): N 125.724 125.724 123.388 2.336 RESID 64 (I): CA 60.192 60.192 61.437 -1.245 RESID 64 (I): H 8.765 8.765 8.716 0.049 RESID 65 (R): N 126.352 126.352 126.614 -0.262 RESID 65 (R): CA 56.787 56.787 57.142 -0.355 RESID 65 (R): H 8.989 8.989 8.834 0.155 RESID 66 (H): N 115.852 115.852 116.764 -0.912 RESID 66 (H): CA 51.801 51.801 52.524 -0.723 RESID 66 (H): H 8.828 8.828 7.828 1.000 RESID 67 (P): CA 65.218 65.218 65.311 -0.093 RESID 68 (D): N 110.757 110.757 116.723 -5.966 RESID 68 (D): CA 54.924 54.924 56.467 -1.543 RESID 68 (D): H 8.534 8.534 8.385 0.149 RESID 69 (V): N 114.622 114.622 113.527 1.095 RESID 69 (V): CA 62.228 62.228 63.868 -1.640 RESID 69 (V): H 7.165 7.165 7.260 -0.095 RESID 70 (E): N 115.759 115.759 119.615 -3.856 RESID 70 (E): CA 57.436 57.436 57.798 -0.362 RESID 70 (E): H 7.841 7.841 7.948 -0.107 RESID 71 (V): N 117.015 117.015 118.859 -1.844 RESID 71 (V): CA 60.245 60.245 61.061 -0.816 RESID 71 (V): H 7.807 7.807 7.913 -0.106 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.211 0.496 RESID 72 (D): H 9.015 9.015 8.963 0.052 RESID 73 (G): N 112.946 112.946 113.518 -0.572 RESID 73 (G): CA 44.920 44.920 46.142 -1.222 RESID 73 (G): H 8.675 8.675 8.762 -0.087 RESID 74 (F): N 122.533 122.533 123.160 -0.627 RESID 74 (F): CA 62.193 62.193 61.713 0.480 RESID 74 (F): H 7.634 7.634 7.694 -0.060 RESID 75 (S): N 109.154 109.154 112.689 -3.535 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.137 -1.137 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.429 0.189 RESID 79 (W): N 124.564 124.564 124.717 -0.153 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.823 -0.338 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.135 2.141 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.643 -3.900 RESID 83 (Q): CA 57.550 57.550 58.101 -0.551 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.421 -1.369 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.469 -2.248 RESID 86 (K): CA 60.312 60.312 60.240 0.071 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.039 -1.517 RESID 87 (K): CA 58.507 58.507 59.680 -1.173 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 116.238 -0.221 RESID 88 (T): CA 66.081 66.081 66.668 -0.587 RESID 88 (T): H 7.837 7.837 8.221 -0.384 RESID 89 (A): N 123.210 123.210 122.562 0.648 RESID 89 (A): CA 54.197 54.197 54.705 -0.508 RESID 89 (A): H 7.830 7.830 7.721 0.109 RESID 90 (E): N 116.765 116.765 118.794 -2.029 RESID 90 (E): CA 57.866 57.866 58.644 -0.778 RESID 90 (E): H 7.712 7.712 7.488 0.224 RESID 91 (A): N 120.568 120.568 120.112 0.456 RESID 91 (A): CA 52.512 52.512 54.639 -2.127 RESID 91 (A): H 7.473 7.473 7.970 -0.497 RESID 92 (G): N 106.372 106.372 104.255 2.117 RESID 92 (G): CA 45.200 45.200 45.577 -0.377 RESID 92 (G): H 7.896 7.896 8.000 -0.104 RESID 93 (G): N 106.355 106.355 107.317 -0.962 RESID 93 (G): CA 44.404 44.404 44.477 -0.074 RESID 93 (G): H 7.772 7.772 8.025 -0.253 RESID 94 (V): N 118.147 118.147 120.276 -2.129 RESID 94 (V): CA 61.921 61.921 61.719 0.202 RESID 94 (V): H 7.838 7.838 7.796 0.042 RESID 95 (T): N 116.905 116.905 117.495 -0.590 RESID 95 (T): CA 61.544 61.544 62.022 -0.478 RESID 95 (T): H 8.147 8.147 8.521 -0.374 RESID 96 (G): N 110.815 110.815 109.550 1.265 RESID 96 (G): CA 44.858 44.858 44.776 0.082 RESID 96 (G): H 8.318 8.318 8.159 0.159 RESID 97 (K): N 120.781 120.781 121.614 -0.833 RESID 97 (K): CA 55.966 55.966 56.622 -0.656 RESID 97 (K): H 8.245 8.245 8.026 0.219 RESID 98 (G): N 109.911 109.911 109.071 0.840 RESID 98 (G): CA 45.016 45.016 45.140 -0.124 RESID 98 (G): H 8.485 8.485 8.670 -0.185 RESID 99 (Q): N 119.745 119.745 117.012 2.733 RESID 99 (Q): CA 55.478 55.478 55.632 -0.154 RESID 99 (Q): H 8.291 8.291 8.119 0.172 RESID 100 (D): N 120.767 120.767 124.158 -3.391 RESID 100 (D): CA 54.258 54.258 54.280 -0.022 RESID 100 (D): H 8.372 8.372 8.405 -0.033 RESID 101 (G): N 108.642 108.642 110.603 -1.961 RESID 101 (G): CA 45.087 45.087 44.417 0.670 RESID 101 (G): H 8.273 8.273 8.048 0.225 RESID 102 (I): N 119.653 119.653 123.244 -3.591 RESID 102 (I): CA 61.114 61.114 61.873 -0.759 RESID 102 (I): H 7.990 7.990 8.604 -0.614 RESID 103 (G): N 112.288 112.288 108.809 3.479 RESID 103 (G): CA 44.990 44.990 44.472 0.518 RESID 103 (G): H 8.517 8.517 8.062 0.455 RESID 104 (S): N 115.552 115.552 114.962 0.590 RESID 104 (S): CA 58.120 58.120 59.434 -1.314 RESID 104 (S): H 8.163 8.163 8.470 -0.307 RESID 105 (K): N 122.601 122.601 119.932 2.669 RESID 105 (K): CA 56.058 56.058 55.007 1.051 RESID 105 (K): H 8.337 8.337 8.407 -0.070 RESID 106 (A): N 124.219 124.219 123.084 1.135 RESID 106 (A): CA 52.213 52.213 53.608 -1.395 RESID 106 (A): H 8.153 8.153 8.326 -0.173 RESID 107 (E): N 119.472 119.472 118.066 1.406 RESID 107 (E): CA 55.794 55.794 55.270 0.524 RESID 107 (E): H 8.239 8.239 8.005 0.234 RESID 108 (K): N 123.677 123.677 119.660 4.017 RESID 108 (K): CA 56.383 56.383 57.212 -0.829 RESID 108 (K): H 8.605 8.605 8.521 0.084 RESID 109 (T): N 115.958 115.958 112.651 3.307 RESID 109 (T): CA 62.041 62.041 60.946 1.095 RESID 109 (T): H 8.021 8.021 7.959 0.062 RESID 110 (L): N 127.056 127.056 125.863 1.193 RESID 110 (L): CA 54.258 54.258 55.212 -0.954 RESID 110 (L): H 8.920 8.920 8.441 0.479 RESID 111 (G): N 106.863 106.863 107.742 -0.879 RESID 111 (G): CA 45.622 45.622 45.166 0.456 RESID 111 (G): H 8.418 8.418 8.544 -0.126 RESID 112 (D): N 115.365 115.365 117.502 -2.137 RESID 112 (D): CA 53.565 53.565 53.465 0.100 RESID 112 (D): H 8.680 8.680 7.974 0.706 RESID 113 (F): N 115.749 115.749 119.362 -3.613 RESID 113 (F): CA 56.112 56.112 56.321 -0.209 RESID 113 (F): H 7.232 7.232 7.447 -0.215 RESID 114 (A): N 123.603 123.603 124.722 -1.119 RESID 114 (A): CA 50.537 50.537 50.388 0.149 RESID 114 (A): H 8.392 8.392 8.871 -0.479 RESID 115 (A): N 118.473 118.473 122.515 -4.042 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.087 -6.240 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.337 -1.751 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.702 0.588 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.384 0.148 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.227 3.767 RESID 123 (S): CA 57.611 57.611 57.914 -0.303 RESID 123 (S): H 9.424 9.424 7.670 1.754 RESID 124 (T): N 118.394 118.394 114.739 3.655 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.898 0.787 RESID 125 (C): N 126.502 126.502 126.576 -0.074 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.621 0.773 RESID 126 (K): CA 55.136 55.136 56.499 -1.363 RESID 126 (K): H 8.638 8.638 8.017 0.621 RESID 127 (G): N 111.594 111.594 107.455 4.139 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.663 1.491 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.389 0.773 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.979 -0.916 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.888 -0.874 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.691 -2.450 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.190 1.740 RESID 133 (E): CA 56.198 56.198 55.115 1.083 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.435 -1.224 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.599 -0.326 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.076 -0.440 RESID 137 (V): CA 64.089 64.089 63.599 0.490 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.584 -3.114 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.769 -0.154 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.902 0.177 RESID 140 (S): N 115.766 115.766 112.602 3.164 RESID 140 (S): CA 54.504 54.504 57.211 -2.707 RESID 140 (S): H 9.278 9.278 8.752 0.526 RESID 141 (K): N 118.714 118.714 124.098 -5.384 RESID 141 (K): CA 54.680 54.680 54.574 0.106 RESID 141 (K): H 7.840 7.840 8.305 -0.465 RESID 142 (K): N 126.494 126.494 128.646 -2.152 RESID 142 (K): CA 54.522 54.522 57.737 -3.215 RESID 142 (K): H 8.063 8.063 8.472 -0.409 RESID 143 (M): N 119.894 119.894 125.023 -5.129 RESID 143 (M): CA 54.675 54.675 54.753 -0.078 RESID 143 (M): H 8.804 8.804 8.662 0.142 RESID 144 (V): N 122.028 122.028 122.370 -0.342 RESID 144 (V): CA 61.645 61.645 61.166 0.478 RESID 144 (V): H 8.193 8.193 8.543 -0.350 RESID 145 (D): N 131.694 131.694 128.150 3.544 RESID 145 (D): CA 50.326 50.326 51.653 -1.327 RESID 145 (D): H 9.811 9.811 8.654 1.157 RESID 146 (P): HA 4.108 4.108 4.266 -0.158 RESID 146 (P): CA 64.107 64.107 64.225 -0.118 RESID 147 (E): N 115.294 115.294 117.986 -2.692 RESID 147 (E): CA 56.541 56.541 57.508 -0.967 RESID 147 (E): H 8.320 8.320 8.644 -0.324 RESID 148 (K): N 117.929 117.929 119.366 -1.437 RESID 148 (K): CA 53.097 53.097 52.980 0.117 RESID 148 (K): H 7.660 7.660 7.266 0.394 RESID 149 (P): HA 4.233 4.233 4.414 -0.181 RESID 149 (P): CA 64.886 64.886 64.437 0.449 RESID 150 (Q): N 119.531 119.531 115.380 4.151 RESID 150 (Q): CA 56.883 56.883 57.854 -0.971 RESID 150 (Q): H 9.378 9.378 8.398 0.980 RESID 151 (L): N 117.441 117.441 118.005 -0.564 RESID 151 (L): CA 54.333 54.333 55.448 -1.115 RESID 151 (L): H 7.142 7.142 7.392 -0.250 RESID 152 (G): N 103.991 103.991 105.836 -1.845 RESID 152 (G): CA 44.272 44.272 44.733 -0.461 RESID 152 (G): H 7.441 7.441 7.423 0.018 RESID 153 (M): N 120.094 120.094 120.312 -0.218 RESID 153 (M): CA 55.456 55.456 56.275 -0.819 RESID 153 (M): H 8.224 8.224 8.154 0.070 RESID 154 (I): N 121.419 121.419 124.937 -3.518 RESID 154 (I): CA 58.867 58.867 59.091 -0.224 RESID 154 (I): H 8.168 8.168 8.864 -0.696 RESID 155 (D): N 118.739 118.739 128.271 -9.532 RESID 155 (D): CA 55.803 55.803 54.513 1.290 RESID 155 (D): H 7.966 7.966 8.596 -0.630 RESID 156 (R): N 123.603 123.603 124.321 -0.718 RESID 156 (R): CA 54.689 54.689 55.044 -0.355 RESID 156 (R): H 7.803 7.803 8.183 -0.380 RESID 157 (W): N 122.394 122.394 125.937 -3.543 RESID 157 (W): CA 56.769 56.769 56.450 0.319 RESID 157 (W): H 8.527 8.527 8.256 0.271 RESID 158 (Y): N 114.400 114.400 114.353 0.047 RESID 158 (Y): CA 56.389 56.389 57.868 -1.479 RESID 158 (Y): H 9.752 9.752 9.100 0.652 RESID 159 (H): N 120.603 120.603 121.419 -0.816 RESID 159 (H): CA 57.330 57.330 55.433 1.897 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.184 -0.088 RESID 160 (P): CA 67.118 67.118 65.698 1.420 RESID 161 (G): N 102.275 102.275 107.726 -5.451 RESID 161 (G): CA 46.543 46.543 47.156 -0.613 RESID 161 (G): H 9.233 9.233 8.633 0.600 RESID 162 (C): N 122.207 122.207 121.620 0.587 RESID 162 (C): CA 62.166 62.166 62.289 -0.123 RESID 162 (C): H 7.172 7.172 8.198 -1.026 RESID 163 (F): N 123.835 123.835 121.005 2.830 RESID 163 (F): CA 60.820 60.820 61.736 -0.916 RESID 163 (F): H 8.659 8.659 8.631 0.028 RESID 164 (V): N 115.858 115.858 119.571 -3.713 RESID 164 (V): CA 66.673 66.673 66.588 0.085 RESID 164 (V): H 8.235 8.235 8.344 -0.109 RESID 165 (K): N 118.473 118.473 119.677 -1.204 RESID 165 (K): CA 58.727 58.727 59.317 -0.590 RESID 165 (K): H 7.511 7.511 7.953 -0.442 RESID 166 (N): N 115.649 115.649 115.672 -0.023 RESID 166 (N): CA 52.635 52.635 52.674 -0.039 RESID 166 (N): H 7.171 7.171 7.401 -0.230 RESID 167 (R): N 119.145 119.145 120.051 -0.906 RESID 167 (R): CA 60.481 60.481 60.101 0.380 RESID 167 (R): H 7.119 7.119 7.489 -0.370 RESID 168 (E): N 118.509 118.509 119.505 -0.996 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.543 -0.119 RESID 169 (E): N 122.739 122.739 120.163 2.576 RESID 169 (E): CA 58.892 58.892 58.364 0.528 RESID 169 (E): H 8.395 8.395 8.502 -0.107 RESID 170 (L): N 115.955 115.955 116.745 -0.790 RESID 170 (L): CA 54.925 54.925 54.656 0.269 RESID 170 (L): H 7.761 7.761 7.663 0.098 RESID 171 (G): N 106.618 106.618 105.523 1.095 RESID 171 (G): CA 45.188 45.188 45.471 -0.283 RESID 171 (G): H 7.734 7.734 7.592 0.142 RESID 172 (F): N 123.738 123.738 121.784 1.954 RESID 172 (F): CA 57.734 57.734 56.357 1.377 RESID 172 (F): H 8.125 8.125 8.246 -0.121 RESID 173 (R): N 126.794 126.794 125.287 1.507 RESID 173 (R): CA 55.154 55.154 56.035 -0.881 RESID 173 (R): H 5.925 5.925 7.663 -1.738 RESID 174 (P): HA 4.175 4.175 4.508 -0.333 RESID 174 (P): CA 65.163 65.163 65.257 -0.094 RESID 175 (E): N 112.619 112.619 116.976 -4.357 RESID 175 (E): CA 56.944 56.944 56.989 -0.045 RESID 175 (E): H 8.966 8.966 8.485 0.481 RESID 176 (Y): N 122.386 122.386 119.518 2.868 RESID 176 (Y): CA 52.993 52.993 58.793 -5.800 RESID 176 (Y): H 7.514 7.514 7.096 0.418 RESID 177 (S): N 112.252 112.252 116.548 -4.296 RESID 177 (S): CA 55.415 55.415 56.056 -0.641 RESID 177 (S): H 8.126 8.126 9.642 -1.516 RESID 178 (A): N 121.897 121.897 124.342 -2.445 RESID 178 (A): CA 53.959 53.959 55.352 -1.393 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.064 -4.701 RESID 179 (S): CA 58.892 58.892 59.769 -0.877 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.268 -0.928 RESID 180 (Q): CA 55.953 55.953 55.781 0.172 RESID 180 (Q): H 7.598 7.598 7.270 0.328 RESID 181 (L): N 119.508 119.508 121.461 -1.953 RESID 181 (L): CA 55.136 55.136 55.261 -0.126 RESID 181 (L): H 7.652 7.652 7.487 0.165 RESID 182 (K): N 128.519 128.519 125.111 3.408 RESID 182 (K): CA 58.640 58.640 58.047 0.593 RESID 182 (K): H 9.088 9.088 8.739 0.349 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.303 -0.476 RESID 184 (F): CA 61.614 61.614 61.992 -0.378 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.534 -6.881 RESID 185 (S): CA 60.578 60.578 61.421 -0.843 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.976 -1.138 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.084 -1.285 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.061 -1.809 RESID 188 (A): CA 51.748 51.748 52.148 -0.400 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.791 1.148 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.262 -1.777 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.269 -0.688 RESID 191 (D): CA 57.005 57.005 57.297 -0.292 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.708 0.379 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.940 -0.700 RESID 194 (A): CA 54.811 54.811 55.123 -0.312 RESID 194 (A): H 7.627 7.627 7.696 -0.069 RESID 195 (L): N 118.009 118.009 118.840 -0.831 RESID 195 (L): CA 57.254 57.254 57.832 -0.578 RESID 195 (L): H 8.075 8.075 7.710 0.365 RESID 196 (K): N 118.919 118.919 119.264 -0.345 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.156 0.265 RESID 197 (K): N 115.298 115.298 117.456 -2.158 RESID 197 (K): CA 58.085 58.085 58.849 -0.764 RESID 197 (K): H 7.322 7.322 7.873 -0.551 RESID 198 (Q): N 115.826 115.826 115.842 -0.016 RESID 198 (Q): CA 57.281 57.281 57.242 0.039 RESID 198 (Q): H 7.315 7.315 7.604 -0.289 RESID 199 (L): N 117.828 117.828 122.422 -4.594 RESID 199 (L): CA 51.380 51.380 52.090 -0.710 RESID 199 (L): H 8.025 8.025 8.277 -0.252 RESID 200 (P): CA 63.527 63.527 63.849 -0.322 RESID 201 (G): N 108.409 108.409 108.950 -0.541 RESID 201 (G): CA 44.297 44.297 46.070 -1.773 RESID 201 (G): H 8.370 8.370 8.796 -0.426 RESID 202 (V): N 120.044 120.044 116.580 3.464 RESID 202 (V): CA 61.298 61.298 63.350 -2.052 RESID 202 (V): H 8.050 8.050 8.117 -0.067 RESID 203 (K): N 124.891 124.891 120.366 4.525 RESID 203 (K): CA 55.636 55.636 55.598 0.038 RESID 203 (K): H 8.350 8.350 7.763 0.587 RESID 204 (S): N 117.895 117.895 114.749 3.146 RESID 204 (S): CA 57.849 57.849 57.359 0.490 RESID 204 (S): H 8.375 8.375 8.407 -0.032 RESID 205 (E): N 123.136 123.136 120.591 2.545 RESID 205 (E): CA 56.237 56.237 56.337 -0.100 RESID 205 (E): H 8.516 8.516 8.609 -0.093 RESID 206 (G): N 109.546 109.546 110.158 -0.612 RESID 206 (G): CA 44.867 44.867 45.471 -0.604 RESID 206 (G): H 8.378 8.378 8.104 0.274 RESID 207 (K): N 120.795 120.795 124.200 -3.405 RESID 207 (K): CA 55.675 55.675 55.648 0.027 RESID 207 (K): H 8.120 8.120 8.252 -0.132 RESID 208 (R): N 122.719 122.719 120.076 2.643 RESID 208 (R): CA 55.610 55.610 56.833 -1.222 RESID 208 (R): H 8.403 8.403 8.650 -0.247 RESID 209 (K): N 122.771 122.771 123.686 -0.915 RESID 209 (K): CA 56.294 56.294 56.610 -0.316 RESID 209 (K): H 8.344 8.344 8.359 -0.015 RESID 210 (G): N 110.488 110.488 108.934 1.554 RESID 210 (G): CA 45.060 45.060 44.574 0.486 RESID 210 (G): H 8.587 8.587 7.875 0.712 RESID 211 (D): N 120.011 120.011 118.278 1.733 RESID 211 (D): CA 53.933 53.933 55.024 -1.091 RESID 211 (D): H 8.192 8.192 8.163 0.029 RESID 212 (E): N 120.328 120.328 118.178 2.150 RESID 212 (E): CA 56.435 56.435 56.474 -0.039 RESID 212 (E): H 8.386 8.386 8.187 0.199 RESID 213 (V): N 119.504 119.504 120.353 -0.849 RESID 213 (V): CA 61.539 61.539 61.641 -0.102 RESID 213 (V): H 8.070 8.070 8.233 -0.163 N HA C CA CB H RESID 4 (S): 0.876 ----- ----- 0.207 ----- 0.059 RESID 5 (S): 0.507 ----- ----- -1.056 ----- -0.008 RESID 6 (D): 2.181 ----- ----- -0.238 ----- -0.383 RESID 7 (K): 1.149 ----- ----- -1.256 ----- 0.386 RESID 8 (L): 1.672 ----- ----- -0.111 ----- 0.071 RESID 9 (Y): -5.534 ----- ----- -2.293 ----- -0.748 RESID 10 (R): 0.252 ----- ----- -0.686 ----- -0.583 RESID 11 (V): -1.882 ----- ----- -1.560 ----- 0.087 RESID 12 (E): -4.966 ----- ----- -0.525 ----- 0.018 RESID 13 (Y): -1.900 ----- ----- -0.632 ----- -0.563 RESID 14 (A): -1.770 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.797 ----- ----- -0.480 ----- -1.951 RESID 16 (S): 3.783 ----- ----- 0.038 ----- 0.312 RESID 17 (G): 2.290 ----- ----- 0.113 ----- 0.428 RESID 18 (R): -4.664 ----- ----- -0.098 ----- 0.900 RESID 19 (A): 0.967 ----- ----- -0.504 ----- 0.710 RESID 20 (S): -1.265 ----- ----- 0.087 ----- 0.297 RESID 21 (C): 0.072 ----- ----- -1.742 ----- -0.663 RESID 22 (K): -0.993 ----- ----- -1.683 ----- 0.448 RESID 23 (K): 2.118 ----- ----- -0.955 ----- 1.119 RESID 24 (C): 0.117 ----- ----- 0.947 ----- 0.040 RESID 25 (S): 2.154 ----- ----- 0.829 ----- -0.166 RESID 26 (E): -1.870 ----- ----- -1.626 ----- 0.704 RESID 27 (S): 0.545 ----- ----- 0.055 ----- 0.064 RESID 28 (I): 3.055 ----- ----- -0.483 ----- -0.614 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.661 ----- ----- -0.185 ----- 0.424 RESID 31 (D): -0.004 ----- ----- 1.105 ----- 0.216 RESID 32 (S): 1.067 ----- ----- 0.076 ----- 0.137 RESID 33 (L): -2.442 ----- ----- 0.376 ----- 0.099 RESID 34 (R): 0.123 ----- ----- -0.584 ----- 0.484 RESID 35 (M): -0.737 ----- ----- -1.396 ----- -0.122 RESID 36 (A): 1.347 ----- ----- -0.816 ----- 0.585 RESID 37 (I): -6.455 ----- ----- 0.434 ----- -0.299 RESID 38 (M): -4.019 ----- ----- -4.352 ----- -0.326 RESID 39 (V): 4.181 ----- ----- -0.408 ----- 0.310 RESID 40 (Q): -1.169 ----- ----- -0.001 ----- -0.007 RESID 42 (P): ----- ----- ----- -1.712 ----- ----- RESID 43 (M): 0.050 ----- ----- -0.021 ----- 0.212 RESID 44 (F): 1.192 ----- ----- -1.127 ----- 0.066 RESID 45 (D): -3.632 ----- ----- -2.006 ----- -0.270 RESID 46 (G): -0.700 ----- ----- -0.750 ----- -0.876 RESID 47 (K): -4.413 ----- ----- -0.821 ----- -0.102 RESID 48 (V): -7.362 ----- ----- -2.244 ----- 0.101 RESID 49 (P): ----- ----- ----- 0.157 ----- ----- RESID 50 (H): 1.195 ----- ----- -1.177 ----- 1.020 RESID 51 (W): -2.944 ----- ----- 0.327 ----- 0.590 RESID 52 (Y): -1.453 ----- ----- -1.278 ----- 0.140 RESID 53 (H): -1.902 ----- ----- 1.474 ----- 0.449 RESID 54 (F): -1.263 ----- ----- 0.994 ----- 0.219 RESID 55 (S): -5.970 ----- ----- -0.449 ----- 0.533 RESID 56 (C): -1.817 ----- ----- 0.555 ----- -1.267 RESID 57 (F): -4.037 ----- ----- -0.742 ----- -0.052 RESID 58 (W): 0.618 ----- ----- -1.473 ----- -0.972 RESID 59 (K): -0.331 ----- ----- -1.195 ----- -0.067 RESID 60 (V): -3.255 ----- ----- -0.939 ----- -0.346 RESID 61 (G): -0.990 ----- ----- 0.756 ----- -0.156 RESID 62 (H): 0.312 ----- ----- -1.115 ----- -0.190 RESID 63 (S): -0.574 ----- ----- -0.703 ----- 0.008 RESID 64 (I): 2.336 ----- ----- -1.245 ----- 0.049 RESID 65 (R): -0.262 ----- ----- -0.355 ----- 0.155 RESID 66 (H): -0.912 ----- ----- -0.723 ----- 1.000 RESID 67 (P): ----- ----- ----- -0.093 ----- ----- RESID 68 (D): -5.966 ----- ----- -1.543 ----- 0.149 RESID 69 (V): 1.095 ----- ----- -1.640 ----- -0.095 RESID 70 (E): -3.856 ----- ----- -0.362 ----- -0.107 RESID 71 (V): -1.844 ----- ----- -0.816 ----- -0.106 RESID 72 (D): 2.775 ----- ----- 0.496 ----- 0.052 RESID 73 (G): -0.572 ----- ----- -1.222 ----- -0.087 RESID 74 (F): -0.627 ----- ----- 0.480 ----- -0.060 RESID 75 (S): -3.535 ----- ----- -0.485 ----- -0.158 RESID 76 (E): -1.137 ----- ----- -0.307 ----- -0.129 RESID 77 (L): -1.691 ----- ----- -0.930 ----- -0.229 RESID 78 (R): -0.737 ----- ----- 0.360 ----- 0.189 RESID 79 (W): -0.153 ----- ----- 0.764 ----- 0.049 RESID 80 (D): -0.338 ----- ----- -0.701 ----- 0.294 RESID 81 (D): -0.967 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.141 ----- ----- 0.444 ----- 0.367 RESID 83 (Q): -3.900 ----- ----- -0.551 ----- -0.088 RESID 84 (K): -1.369 ----- ----- -0.716 ----- -0.546 RESID 85 (V): 2.057 ----- ----- -0.601 ----- 0.289 RESID 86 (K): -2.248 ----- ----- 0.071 ----- 0.250 RESID 87 (K): -1.517 ----- ----- -1.173 ----- 0.346 RESID 88 (T): -0.221 ----- ----- -0.587 ----- -0.384 RESID 89 (A): 0.648 ----- ----- -0.508 ----- 0.109 RESID 90 (E): -2.029 ----- ----- -0.778 ----- 0.224 RESID 91 (A): 0.456 ----- ----- -2.127 ----- -0.497 RESID 92 (G): 2.117 ----- ----- -0.377 ----- -0.104 RESID 93 (G): -0.962 ----- ----- -0.074 ----- -0.253 RESID 94 (V): -2.129 ----- ----- 0.202 ----- 0.042 RESID 95 (T): -0.590 ----- ----- -0.478 ----- -0.374 RESID 96 (G): 1.265 ----- ----- 0.082 ----- 0.159 RESID 97 (K): -0.833 ----- ----- -0.656 ----- 0.219 RESID 98 (G): 0.840 ----- ----- -0.124 ----- -0.185 RESID 99 (Q): 2.733 ----- ----- -0.154 ----- 0.172 RESID 100 (D): -3.391 ----- ----- -0.022 ----- -0.033 RESID 101 (G): -1.961 ----- ----- 0.670 ----- 0.225 RESID 102 (I): -3.591 ----- ----- -0.759 ----- -0.614 RESID 103 (G): 3.479 ----- ----- 0.518 ----- 0.455 RESID 104 (S): 0.590 ----- ----- -1.314 ----- -0.307 RESID 105 (K): 2.669 ----- ----- 1.051 ----- -0.070 RESID 106 (A): 1.135 ----- ----- -1.395 ----- -0.173 RESID 107 (E): 1.406 ----- ----- 0.524 ----- 0.234 RESID 108 (K): 4.017 ----- ----- -0.829 ----- 0.084 RESID 109 (T): 3.307 ----- ----- 1.095 ----- 0.062 RESID 110 (L): 1.193 ----- ----- -0.954 ----- 0.479 RESID 111 (G): -0.879 ----- ----- 0.456 ----- -0.126 RESID 112 (D): -2.137 ----- ----- 0.100 ----- 0.706 RESID 113 (F): -3.613 ----- ----- -0.209 ----- -0.215 RESID 114 (A): -1.119 ----- ----- 0.149 ----- -0.479 RESID 115 (A): -4.042 ----- ----- -0.557 ----- 0.073 RESID 116 (E): -6.240 ----- ----- -0.599 ----- 0.347 RESID 117 (Y): -2.844 ----- ----- -0.351 ----- -0.509 RESID 118 (A): -1.751 ----- ----- 0.583 ----- 0.588 RESID 119 (K): -2.286 ----- ----- -0.504 ----- -1.992 RESID 120 (S): 3.885 ----- ----- -0.287 ----- 0.166 RESID 122 (R): -4.600 ----- ----- 0.148 ----- 1.112 RESID 123 (S): 3.767 ----- ----- -0.303 ----- 1.754 RESID 124 (T): 3.655 ----- ----- -0.154 ----- 0.787 RESID 125 (C): -0.074 ----- ----- -1.393 ----- -0.228 RESID 126 (K): 0.773 ----- ----- -1.363 ----- 0.621 RESID 127 (G): 4.139 ----- ----- -0.485 ----- 1.491 RESID 128 (C): 2.057 ----- ----- 0.773 ----- 0.411 RESID 129 (M): -0.141 ----- ----- -0.110 ----- -0.077 RESID 130 (E): -0.916 ----- ----- -1.162 ----- 0.825 RESID 131 (K): -3.277 ----- ----- -0.874 ----- 0.010 RESID 132 (I): -2.450 ----- ----- -0.528 ----- 0.148 RESID 133 (E): 1.740 ----- ----- 1.083 ----- 0.156 RESID 134 (K): -1.224 ----- ----- -0.133 ----- -0.326 RESID 135 (G): -1.336 ----- ----- -0.015 ----- 0.009 RESID 136 (Q): -2.684 ----- ----- -1.713 ----- -0.194 RESID 137 (V): -0.440 ----- ----- 0.490 ----- 0.126 RESID 138 (R): -3.114 ----- ----- -0.989 ----- 0.374 RESID 139 (L): -0.154 ----- ----- -0.719 ----- 0.177 RESID 140 (S): 3.164 ----- ----- -2.707 ----- 0.526 RESID 141 (K): -5.384 ----- ----- 0.106 ----- -0.465 RESID 142 (K): -2.152 ----- ----- -3.215 ----- -0.409 RESID 143 (M): -5.129 ----- ----- -0.078 ----- 0.142 RESID 144 (V): -0.342 ----- ----- 0.478 ----- -0.350 RESID 145 (D): 3.544 ----- ----- -1.327 ----- 1.157 RESID 146 (P): ----- -0.158 ----- -0.118 ----- ----- RESID 147 (E): -2.692 ----- ----- -0.967 ----- -0.324 RESID 148 (K): -1.437 ----- ----- 0.117 ----- 0.394 RESID 149 (P): ----- -0.181 ----- 0.449 ----- ----- RESID 150 (Q): 4.151 ----- ----- -0.971 ----- 0.980 RESID 151 (L): -0.564 ----- ----- -1.115 ----- -0.250 RESID 152 (G): -1.845 ----- ----- -0.461 ----- 0.018 RESID 153 (M): -0.218 ----- ----- -0.819 ----- 0.070 RESID 154 (I): -3.518 ----- ----- -0.224 ----- -0.696 RESID 155 (D): -9.532 ----- ----- 1.290 ----- -0.630 RESID 156 (R): -0.718 ----- ----- -0.355 ----- -0.380 RESID 157 (W): -3.543 ----- ----- 0.319 ----- 0.271 RESID 158 (Y): 0.047 ----- ----- -1.479 ----- 0.652 RESID 159 (H): -0.816 ----- ----- 1.897 ----- 1.264 RESID 160 (P): ----- -0.088 ----- 1.420 ----- ----- RESID 161 (G): -5.451 ----- ----- -0.613 ----- 0.600 RESID 162 (C): 0.587 ----- ----- -0.123 ----- -1.026 RESID 163 (F): 2.830 ----- ----- -0.916 ----- 0.028 RESID 164 (V): -3.713 ----- ----- 0.085 ----- -0.109 RESID 165 (K): -1.204 ----- ----- -0.590 ----- -0.442 RESID 166 (N): -0.023 ----- ----- -0.039 ----- -0.230 RESID 167 (R): -0.906 ----- ----- 0.380 ----- -0.370 RESID 168 (E): -0.996 ----- ----- -0.395 ----- -0.119 RESID 169 (E): 2.576 ----- ----- 0.528 ----- -0.107 RESID 170 (L): -0.790 ----- ----- 0.269 ----- 0.098 RESID 171 (G): 1.095 ----- ----- -0.283 ----- 0.142 RESID 172 (F): 1.954 ----- ----- 1.377 ----- -0.121 RESID 173 (R): 1.507 ----- ----- -0.881 ----- -1.738 RESID 174 (P): ----- -0.333 ----- -0.094 ----- ----- RESID 175 (E): -4.357 ----- ----- -0.045 ----- 0.481 RESID 176 (Y): 2.868 ----- ----- -5.800 ----- 0.418 RESID 177 (S): -4.296 ----- ----- -0.641 ----- -1.516 RESID 178 (A): -2.445 ----- ----- -1.393 ----- -0.089 RESID 179 (S): -4.701 ----- ----- -0.877 ----- -0.765 RESID 180 (Q): -0.928 ----- ----- 0.172 ----- 0.328 RESID 181 (L): -1.953 ----- ----- -0.126 ----- 0.165 RESID 182 (K): 3.408 ----- ----- 0.593 ----- 0.349 RESID 183 (G): -0.998 ----- ----- -0.487 ----- 0.223 RESID 184 (F): -0.476 ----- ----- -0.378 ----- -0.021 RESID 185 (S): -6.881 ----- ----- -0.843 ----- -0.445 RESID 186 (L): -1.138 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.285 ----- ----- 0.373 ----- -0.151 RESID 188 (A): -1.809 ----- ----- -0.400 ----- 0.351 RESID 189 (T): 1.148 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.777 ----- ----- -0.350 ----- 0.854 RESID 191 (D): -0.688 ----- ----- -0.292 ----- -0.635 RESID 192 (K): 0.822 ----- ----- 0.379 ----- 0.345 RESID 193 (E): -3.886 ----- ----- -0.861 ----- 0.076 RESID 194 (A): -0.700 ----- ----- -0.312 ----- -0.069 RESID 195 (L): -0.831 ----- ----- -0.578 ----- 0.365 RESID 196 (K): -0.345 ----- ----- -0.151 ----- 0.265 RESID 197 (K): -2.158 ----- ----- -0.764 ----- -0.551 RESID 198 (Q): -0.016 ----- ----- 0.039 ----- -0.289 RESID 199 (L): -4.594 ----- ----- -0.710 ----- -0.252 RESID 200 (P): ----- ----- ----- -0.322 ----- ----- RESID 201 (G): -0.541 ----- ----- -1.773 ----- -0.426 RESID 202 (V): 3.464 ----- ----- -2.052 ----- -0.067 RESID 203 (K): 4.525 ----- ----- 0.038 ----- 0.587 RESID 204 (S): 3.146 ----- ----- 0.490 ----- -0.032 RESID 205 (E): 2.545 ----- ----- -0.100 ----- -0.093 RESID 206 (G): -0.612 ----- ----- -0.604 ----- 0.274 RESID 207 (K): -3.405 ----- ----- 0.027 ----- -0.132 RESID 208 (R): 2.643 ----- ----- -1.222 ----- -0.247 RESID 209 (K): -0.915 ----- ----- -0.316 ----- -0.015 RESID 210 (G): 1.554 ----- ----- 0.486 ----- 0.712 RESID 211 (D): 1.733 ----- ----- -1.091 ----- 0.029 RESID 212 (E): 2.150 ----- ----- -0.039 ----- 0.199 RESID 213 (V): -0.849 ----- ----- -0.102 ----- -0.163 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 199 Average Difference: 0.689 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 4 Average Difference: 0.190 +/- 0.103 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: 1.011 ppm Count: 209 Average Difference: 0.420 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.032 +/- 0.522 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.040 0.009 RESID 4 (S): N 117.200 117.200 120.579 -3.379 RESID 4 (S): CA 58.033 58.033 58.579 -0.546 RESID 4 (S): H 8.517 8.517 8.676 -0.159 RESID 5 (S): N 117.200 117.200 122.194 -4.994 RESID 5 (S): CA 57.862 57.862 58.329 -0.467 RESID 5 (S): H 8.360 8.360 8.667 -0.307 RESID 6 (D): N 122.367 122.367 120.620 1.747 RESID 6 (D): CA 53.834 53.834 53.675 0.159 RESID 6 (D): H 8.319 8.319 8.300 0.019 RESID 7 (K): N 120.499 120.499 119.360 1.139 RESID 7 (K): CA 55.812 55.812 56.645 -0.833 RESID 7 (K): H 8.147 8.147 7.694 0.453 RESID 8 (L): N 123.053 123.053 121.588 1.465 RESID 8 (L): CA 55.461 55.461 55.513 -0.052 RESID 8 (L): H 8.763 8.763 8.749 0.014 RESID 9 (Y): N 110.539 110.539 115.868 -5.329 RESID 9 (Y): CA 53.925 53.925 56.219 -2.295 RESID 9 (Y): H 6.704 6.704 7.431 -0.727 RESID 10 (R): N 120.781 120.781 120.509 0.272 RESID 10 (R): CA 54.084 54.084 54.744 -0.660 RESID 10 (R): H 8.290 8.290 8.818 -0.528 RESID 11 (V): N 122.794 122.794 124.655 -1.861 RESID 11 (V): CA 58.094 58.094 59.643 -1.549 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.233 -4.966 RESID 12 (E): CA 54.241 54.241 54.756 -0.515 RESID 12 (E): H 8.395 8.395 8.369 0.026 RESID 13 (Y): N 118.383 118.383 120.274 -1.891 RESID 13 (Y): CA 56.812 56.812 57.442 -0.630 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.349 -1.767 RESID 14 (A): CA 53.921 53.921 53.049 0.872 RESID 14 (A): H 9.433 9.433 8.786 0.647 RESID 15 (K): N 121.794 121.794 123.588 -1.794 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.599 -1.948 RESID 16 (S): N 112.794 112.794 109.003 3.791 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.699 2.279 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.855 -4.661 RESID 18 (R): CA 56.180 56.180 56.271 -0.091 RESID 18 (R): H 8.473 8.473 7.578 0.895 RESID 19 (A): N 123.894 123.894 122.934 0.960 RESID 19 (A): CA 51.704 51.704 52.215 -0.511 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.969 -1.277 RESID 20 (S): CA 56.681 56.681 56.604 0.077 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.225 0.048 RESID 21 (C): CA 57.694 57.694 59.458 -1.764 RESID 21 (C): H 8.043 8.043 8.718 -0.675 RESID 22 (K): N 128.187 128.187 129.222 -1.035 RESID 22 (K): CA 55.880 55.880 57.604 -1.724 RESID 22 (K): H 8.556 8.556 8.151 0.405 RESID 23 (K): N 121.212 121.212 119.138 2.074 RESID 23 (K): CA 57.076 57.076 58.077 -1.001 RESID 23 (K): H 8.954 8.954 7.884 1.070 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.859 0.929 RESID 24 (C): H 8.159 8.159 8.146 0.013 RESID 25 (S): N 116.069 116.069 113.928 2.141 RESID 25 (S): CA 61.034 61.034 60.217 0.818 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.779 0.541 RESID 27 (S): CA 58.834 58.834 58.790 0.044 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.548 3.047 RESID 28 (I): CA 58.173 58.173 58.664 -0.491 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.018 0.002 RESID 31 (D): CA 57.374 57.374 56.267 1.107 RESID 31 (D): H 9.131 9.131 8.913 0.218 RESID 32 (S): N 115.746 115.746 114.688 1.058 RESID 32 (S): CA 58.427 58.427 58.358 0.069 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.553 -2.456 RESID 33 (L): CA 55.794 55.794 55.419 0.376 RESID 33 (L): H 8.808 8.808 8.709 0.099 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.078 -0.583 RESID 34 (R): H 9.076 9.076 8.588 0.488 RESID 35 (M): N 118.607 118.607 119.329 -0.722 RESID 35 (M): CA 53.003 53.003 54.374 -1.371 RESID 35 (M): H 8.521 8.521 8.644 -0.123 RESID 36 (A): N 123.494 123.494 122.078 1.416 RESID 36 (A): CA 49.299 49.299 50.029 -0.730 RESID 36 (A): H 9.440 9.440 8.802 0.638 RESID 37 (I): N 116.136 116.136 122.395 -6.259 RESID 37 (I): CA 59.805 59.805 59.820 -0.015 RESID 37 (I): H 7.849 7.849 8.008 -0.159 RESID 38 (M): N 125.094 125.094 129.521 -4.427 RESID 38 (M): CA 52.292 52.292 56.904 -4.612 RESID 38 (M): H 8.242 8.242 8.474 -0.232 RESID 39 (V): N 121.400 121.400 123.790 -2.390 RESID 39 (V): CA 59.383 59.383 60.597 -1.214 RESID 39 (V): H 8.523 8.523 7.973 0.550 RESID 40 (Q): N 123.935 123.935 125.253 -1.318 RESID 40 (Q): CA 55.578 55.578 56.625 -1.047 RESID 40 (Q): H 8.402 8.402 8.640 -0.238 RESID 42 (P): CA 62.881 62.881 64.838 -1.957 RESID 43 (M): N 116.094 116.094 116.335 -0.241 RESID 43 (M): CA 55.596 55.596 55.854 -0.258 RESID 43 (M): H 8.014 8.014 7.653 0.361 RESID 44 (F): N 115.285 115.285 112.897 2.388 RESID 44 (F): CA 54.826 54.826 55.648 -0.822 RESID 44 (F): H 7.038 7.038 7.032 0.006 RESID 45 (D): N 118.794 118.794 122.350 -3.556 RESID 45 (D): CA 53.162 53.162 55.498 -2.336 RESID 45 (D): H 8.373 8.373 8.688 -0.315 RESID 46 (G): N 110.990 110.990 110.888 0.102 RESID 46 (G): CA 44.234 44.234 44.696 -0.462 RESID 46 (G): H 7.382 7.382 7.805 -0.423 RESID 47 (K): N 116.894 116.894 120.943 -4.049 RESID 47 (K): CA 54.030 54.030 54.622 -0.592 RESID 47 (K): H 8.049 8.049 8.271 -0.222 RESID 48 (V): N 116.436 116.436 124.864 -8.428 RESID 48 (V): CA 56.703 56.703 57.985 -1.282 RESID 48 (V): H 8.920 8.920 8.763 0.157 RESID 49 (P): CA 61.596 61.596 61.424 0.172 RESID 50 (H): N 124.294 124.294 123.031 1.263 RESID 50 (H): CA 53.907 53.907 55.106 -1.199 RESID 50 (H): H 8.678 8.678 7.613 1.065 RESID 51 (W): N 121.479 121.479 124.435 -2.956 RESID 51 (W): CA 57.129 57.129 56.806 0.323 RESID 51 (W): H 8.756 8.756 8.167 0.589 RESID 52 (Y): N 114.163 114.163 115.638 -1.475 RESID 52 (Y): CA 56.066 56.066 57.380 -1.314 RESID 52 (Y): H 9.313 9.313 9.180 0.133 RESID 53 (H): N 118.763 118.763 120.698 -1.935 RESID 53 (H): CA 59.604 59.604 58.142 1.462 RESID 53 (H): H 8.838 8.838 8.420 0.418 RESID 54 (F): N 123.038 123.038 124.313 -1.275 RESID 54 (F): CA 63.458 63.458 62.478 0.980 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.964 -5.986 RESID 55 (S): CA 61.219 61.219 61.687 -0.468 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.586 -1.847 RESID 56 (C): CA 62.790 62.790 62.280 0.510 RESID 56 (C): H 7.016 7.016 8.309 -1.293 RESID 57 (F): N 117.761 117.761 121.667 -3.906 RESID 57 (F): CA 60.929 60.929 61.648 -0.719 RESID 57 (F): H 8.017 8.017 8.143 -0.126 RESID 58 (W): N 114.702 114.702 114.098 0.604 RESID 58 (W): CA 56.453 56.453 58.009 -1.556 RESID 58 (W): H 6.496 6.496 7.519 -1.023 RESID 59 (K): N 117.393 117.393 117.764 -0.371 RESID 59 (K): CA 56.514 56.514 57.645 -1.131 RESID 59 (K): H 7.539 7.539 7.656 -0.117 RESID 60 (V): N 114.682 114.682 117.725 -3.043 RESID 60 (V): CA 62.105 62.105 63.033 -0.928 RESID 60 (V): H 7.072 7.072 7.419 -0.347 RESID 61 (G): N 105.827 105.827 106.696 -0.869 RESID 61 (G): CA 45.394 45.394 44.488 0.906 RESID 61 (G): H 7.428 7.428 7.372 0.056 RESID 62 (H): N 119.294 119.294 121.343 -2.049 RESID 62 (H): CA 55.540 55.540 56.292 -0.752 RESID 62 (H): H 7.560 7.560 7.250 0.310 RESID 63 (S): N 116.800 116.800 116.941 -0.141 RESID 63 (S): CA 57.052 57.052 57.253 -0.201 RESID 63 (S): H 8.374 8.374 8.580 -0.206 RESID 64 (I): N 125.724 125.724 123.142 2.582 RESID 64 (I): CA 60.192 60.192 61.166 -0.973 RESID 64 (I): H 8.765 8.765 8.813 -0.048 RESID 65 (R): N 126.352 126.352 127.916 -1.564 RESID 65 (R): CA 56.787 56.787 57.029 -0.242 RESID 65 (R): H 8.989 8.989 8.876 0.113 RESID 66 (H): N 115.852 115.852 117.090 -1.238 RESID 66 (H): CA 51.801 51.801 52.540 -0.739 RESID 66 (H): H 8.828 8.828 7.904 0.924 RESID 67 (P): CA 65.218 65.218 65.312 -0.094 RESID 68 (D): N 110.757 110.757 116.348 -5.591 RESID 68 (D): CA 54.924 54.924 56.337 -1.413 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.427 1.195 RESID 69 (V): CA 62.228 62.228 63.681 -1.453 RESID 69 (V): H 7.165 7.165 7.185 -0.020 RESID 70 (E): N 115.759 115.759 119.913 -4.154 RESID 70 (E): CA 57.436 57.436 57.660 -0.224 RESID 70 (E): H 7.841 7.841 7.885 -0.044 RESID 71 (V): N 117.015 117.015 118.874 -1.859 RESID 71 (V): CA 60.245 60.245 61.048 -0.804 RESID 71 (V): H 7.807 7.807 7.912 -0.105 RESID 72 (D): N 131.432 131.432 128.659 2.773 RESID 72 (D): CA 55.707 55.707 55.209 0.498 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.511 -0.565 RESID 73 (G): CA 44.920 44.920 46.133 -1.213 RESID 73 (G): H 8.675 8.675 8.755 -0.080 RESID 74 (F): N 122.533 122.533 123.158 -0.625 RESID 74 (F): CA 62.193 62.193 61.713 0.480 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.666 -3.512 RESID 75 (S): CA 60.174 60.174 60.654 -0.479 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.288 -0.301 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.934 -1.699 RESID 77 (L): CA 53.829 53.829 54.762 -0.933 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.745 -0.739 RESID 78 (R): CA 57.014 57.014 56.651 0.363 RESID 78 (R): H 8.618 8.618 8.435 0.183 RESID 79 (W): N 124.564 124.564 124.720 -0.156 RESID 79 (W): CA 61.693 61.693 60.928 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.830 -0.345 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.934 -0.323 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.134 2.142 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.637 -3.894 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.420 -1.368 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.993 2.060 RESID 85 (V): CA 67.173 67.173 67.772 -0.599 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.473 -2.252 RESID 86 (K): CA 60.312 60.312 60.240 0.072 RESID 86 (K): H 8.280 8.280 8.027 0.253 RESID 87 (K): N 117.522 117.522 119.025 -1.503 RESID 87 (K): CA 58.507 58.507 59.652 -1.145 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 116.819 -0.802 RESID 88 (T): CA 66.081 66.081 66.344 -0.263 RESID 88 (T): H 7.837 7.837 8.222 -0.385 RESID 89 (A): N 123.210 123.210 123.133 0.077 RESID 89 (A): CA 54.197 54.197 54.776 -0.579 RESID 89 (A): H 7.830 7.830 7.800 0.030 RESID 90 (E): N 116.765 116.765 118.611 -1.846 RESID 90 (E): CA 57.866 57.866 58.933 -1.067 RESID 90 (E): H 7.712 7.712 7.429 0.283 RESID 91 (A): N 120.568 120.568 119.435 1.133 RESID 91 (A): CA 52.512 52.512 54.646 -2.134 RESID 91 (A): H 7.473 7.473 7.938 -0.465 RESID 92 (G): N 106.372 106.372 106.046 0.326 RESID 92 (G): CA 45.200 45.200 46.318 -1.118 RESID 92 (G): H 7.896 7.896 8.439 -0.543 RESID 93 (G): N 106.355 106.355 107.349 -0.994 RESID 93 (G): CA 44.404 44.404 45.479 -1.075 RESID 93 (G): H 7.772 7.772 7.883 -0.111 RESID 94 (V): N 118.147 118.147 123.404 -5.257 RESID 94 (V): CA 61.921 61.921 61.917 0.004 RESID 94 (V): H 7.838 7.838 8.115 -0.277 RESID 95 (T): N 116.905 116.905 111.813 5.092 RESID 95 (T): CA 61.544 61.544 60.758 0.786 RESID 95 (T): H 8.147 8.147 7.490 0.657 RESID 96 (G): N 110.815 110.815 111.194 -0.379 RESID 96 (G): CA 44.858 44.858 46.041 -1.183 RESID 96 (G): H 8.318 8.318 8.641 -0.323 RESID 97 (K): N 120.781 120.781 123.961 -3.180 RESID 97 (K): CA 55.966 55.966 56.564 -0.598 RESID 97 (K): H 8.245 8.245 8.074 0.171 RESID 98 (G): N 109.911 109.911 108.053 1.858 RESID 98 (G): CA 45.016 45.016 45.081 -0.065 RESID 98 (G): H 8.485 8.485 8.134 0.351 RESID 99 (Q): N 119.745 119.745 121.986 -2.241 RESID 99 (Q): CA 55.478 55.478 55.918 -0.440 RESID 99 (Q): H 8.291 8.291 8.382 -0.091 RESID 100 (D): N 120.767 120.767 120.156 0.611 RESID 100 (D): CA 54.258 54.258 55.510 -1.252 RESID 100 (D): H 8.372 8.372 8.231 0.141 RESID 101 (G): N 108.642 108.642 113.178 -4.536 RESID 101 (G): CA 45.087 45.087 44.763 0.324 RESID 101 (G): H 8.273 8.273 8.391 -0.118 RESID 102 (I): N 119.653 119.653 126.208 -6.555 RESID 102 (I): CA 61.114 61.114 61.708 -0.594 RESID 102 (I): H 7.990 7.990 7.635 0.355 RESID 103 (G): N 112.288 112.288 111.947 0.341 RESID 103 (G): CA 44.990 44.990 44.754 0.236 RESID 103 (G): H 8.517 8.517 8.241 0.276 RESID 104 (S): N 115.552 115.552 115.128 0.424 RESID 104 (S): CA 58.120 58.120 59.505 -1.385 RESID 104 (S): H 8.163 8.163 8.667 -0.504 RESID 105 (K): N 122.601 122.601 119.046 3.555 RESID 105 (K): CA 56.058 56.058 55.440 0.618 RESID 105 (K): H 8.337 8.337 7.847 0.490 RESID 106 (A): N 124.219 124.219 122.818 1.401 RESID 106 (A): CA 52.213 52.213 52.535 -0.322 RESID 106 (A): H 8.153 8.153 8.421 -0.268 RESID 107 (E): N 119.472 119.472 122.477 -3.005 RESID 107 (E): CA 55.794 55.794 56.520 -0.726 RESID 107 (E): H 8.239 8.239 8.643 -0.404 RESID 108 (K): N 123.677 123.677 120.355 3.322 RESID 108 (K): CA 56.383 56.383 56.115 0.268 RESID 108 (K): H 8.605 8.605 7.975 0.630 RESID 109 (T): N 115.958 115.958 119.786 -3.828 RESID 109 (T): CA 62.041 62.041 61.248 0.793 RESID 109 (T): H 8.021 8.021 8.328 -0.307 RESID 110 (L): N 127.056 127.056 127.303 -0.247 RESID 110 (L): CA 54.258 54.258 54.796 -0.538 RESID 110 (L): H 8.920 8.920 8.331 0.589 RESID 111 (G): N 106.863 106.863 108.880 -2.017 RESID 111 (G): CA 45.622 45.622 45.358 0.264 RESID 111 (G): H 8.418 8.418 8.588 -0.170 RESID 112 (D): N 115.365 115.365 119.299 -3.934 RESID 112 (D): CA 53.565 53.565 54.192 -0.627 RESID 112 (D): H 8.680 8.680 8.405 0.275 RESID 113 (F): N 115.749 115.749 117.840 -2.091 RESID 113 (F): CA 56.112 56.112 56.179 -0.068 RESID 113 (F): H 7.232 7.232 7.616 -0.384 RESID 114 (A): N 123.603 123.603 124.492 -0.889 RESID 114 (A): CA 50.537 50.537 50.371 0.166 RESID 114 (A): H 8.392 8.392 8.787 -0.395 RESID 115 (A): N 118.473 118.473 122.532 -4.059 RESID 115 (A): CA 50.203 50.203 50.752 -0.549 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.096 -6.249 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.345 0.350 RESID 117 (Y): N 117.299 117.299 120.145 -2.846 RESID 117 (Y): CA 57.752 57.752 58.096 -0.344 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.329 -1.743 RESID 118 (A): CA 53.372 53.372 52.784 0.588 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.644 -1.985 RESID 120 (S): N 112.350 112.350 108.463 3.887 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.598 -4.604 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.537 1.116 RESID 123 (S): N 119.994 119.994 116.220 3.774 RESID 123 (S): CA 57.611 57.611 57.902 -0.291 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.736 3.658 RESID 124 (T): CA 61.652 61.652 61.801 -0.149 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.568 -0.066 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.557 -0.225 RESID 126 (K): N 128.394 128.394 127.617 0.777 RESID 126 (K): CA 55.136 55.136 56.492 -1.356 RESID 126 (K): H 8.638 8.638 8.111 0.527 RESID 127 (G): N 111.594 111.594 107.461 4.133 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.656 1.498 RESID 128 (C): N 119.591 119.591 117.527 2.064 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.690 0.413 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.616 -0.111 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.700 -1.165 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.743 -3.271 RESID 131 (K): CA 56.014 56.014 56.886 -0.872 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.684 -2.443 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.183 1.747 RESID 133 (E): CA 56.198 56.198 55.121 1.077 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.430 -1.219 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.041 -1.338 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.087 -0.451 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.579 -3.109 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.751 -0.136 RESID 139 (L): CA 52.424 52.424 53.141 -0.717 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.688 3.078 RESID 140 (S): CA 54.504 54.504 57.217 -2.713 RESID 140 (S): H 9.278 9.278 8.722 0.556 RESID 141 (K): N 118.714 118.714 124.093 -5.379 RESID 141 (K): CA 54.680 54.680 53.941 0.739 RESID 141 (K): H 7.840 7.840 8.111 -0.271 RESID 142 (K): N 126.494 126.494 125.675 0.819 RESID 142 (K): CA 54.522 54.522 57.557 -3.035 RESID 142 (K): H 8.063 8.063 8.322 -0.259 RESID 143 (M): N 119.894 119.894 122.190 -2.296 RESID 143 (M): CA 54.675 54.675 53.806 0.869 RESID 143 (M): H 8.804 8.804 8.816 -0.012 RESID 144 (V): N 122.028 122.028 121.008 1.020 RESID 144 (V): CA 61.645 61.645 60.963 0.682 RESID 144 (V): H 8.193 8.193 8.553 -0.360 RESID 145 (D): N 131.694 131.694 128.218 3.476 RESID 145 (D): CA 50.326 50.326 51.491 -1.165 RESID 145 (D): H 9.811 9.811 8.644 1.167 RESID 146 (P): HA 4.108 4.108 4.271 -0.163 RESID 146 (P): CA 64.107 64.107 64.501 -0.394 RESID 147 (E): N 115.294 115.294 117.049 -1.755 RESID 147 (E): CA 56.541 56.541 57.051 -0.510 RESID 147 (E): H 8.320 8.320 8.498 -0.178 RESID 148 (K): N 117.929 117.929 119.781 -1.852 RESID 148 (K): CA 53.097 53.097 53.492 -0.395 RESID 148 (K): H 7.660 7.660 7.317 0.343 RESID 149 (P): HA 4.233 4.233 4.364 -0.131 RESID 149 (P): CA 64.886 64.886 64.562 0.324 RESID 150 (Q): N 119.531 119.531 115.551 3.980 RESID 150 (Q): CA 56.883 56.883 57.806 -0.923 RESID 150 (Q): H 9.378 9.378 8.412 0.966 RESID 151 (L): N 117.441 117.441 118.303 -0.862 RESID 151 (L): CA 54.333 54.333 55.518 -1.185 RESID 151 (L): H 7.142 7.142 7.433 -0.291 RESID 152 (G): N 103.991 103.991 105.580 -1.589 RESID 152 (G): CA 44.272 44.272 44.757 -0.485 RESID 152 (G): H 7.441 7.441 7.461 -0.020 RESID 153 (M): N 120.094 120.094 120.662 -0.568 RESID 153 (M): CA 55.456 55.456 56.052 -0.596 RESID 153 (M): H 8.224 8.224 8.283 -0.059 RESID 154 (I): N 121.419 121.419 125.485 -4.066 RESID 154 (I): CA 58.867 58.867 59.178 -0.311 RESID 154 (I): H 8.168 8.168 8.893 -0.725 RESID 155 (D): N 118.739 118.739 128.379 -9.640 RESID 155 (D): CA 55.803 55.803 54.554 1.249 RESID 155 (D): H 7.966 7.966 8.593 -0.627 RESID 156 (R): N 123.603 123.603 124.291 -0.688 RESID 156 (R): CA 54.689 54.689 55.020 -0.331 RESID 156 (R): H 7.803 7.803 8.139 -0.336 RESID 157 (W): N 122.394 122.394 125.923 -3.529 RESID 157 (W): CA 56.769 56.769 56.431 0.338 RESID 157 (W): H 8.527 8.527 8.240 0.287 RESID 158 (Y): N 114.400 114.400 114.349 0.051 RESID 158 (Y): CA 56.389 56.389 57.861 -1.472 RESID 158 (Y): H 9.752 9.752 9.089 0.663 RESID 159 (H): N 120.603 120.603 121.424 -0.821 RESID 159 (H): CA 57.330 57.330 55.418 1.912 RESID 159 (H): H 9.511 9.511 8.245 1.266 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.706 1.412 RESID 161 (G): N 102.275 102.275 107.737 -5.462 RESID 161 (G): CA 46.543 46.543 47.160 -0.617 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.021 2.814 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.636 0.023 RESID 164 (V): N 115.858 115.858 119.589 -3.731 RESID 164 (V): CA 66.673 66.673 66.609 0.063 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.725 -1.252 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.690 -0.055 RESID 166 (N): H 7.171 7.171 7.420 -0.249 RESID 167 (R): N 119.145 119.145 120.091 -0.946 RESID 167 (R): CA 60.481 60.481 60.133 0.348 RESID 167 (R): H 7.119 7.119 7.517 -0.398 RESID 168 (E): N 118.509 118.509 119.525 -1.016 RESID 168 (E): CA 59.103 59.103 59.502 -0.398 RESID 168 (E): H 8.424 8.424 8.562 -0.138 RESID 169 (E): N 122.739 122.739 119.905 2.834 RESID 169 (E): CA 58.892 58.892 58.478 0.414 RESID 169 (E): H 8.395 8.395 8.341 0.054 RESID 170 (L): N 115.955 115.955 116.704 -0.749 RESID 170 (L): CA 54.925 54.925 54.781 0.144 RESID 170 (L): H 7.761 7.761 7.670 0.091 RESID 171 (G): N 106.618 106.618 106.408 0.210 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.356 2.382 RESID 172 (F): CA 57.734 57.734 56.145 1.589 RESID 172 (F): H 8.125 8.125 8.214 -0.089 RESID 173 (R): N 126.794 126.794 125.255 1.539 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.583 -1.658 RESID 174 (P): HA 4.175 4.175 4.511 -0.336 RESID 174 (P): CA 65.163 65.163 65.255 -0.092 RESID 175 (E): N 112.619 112.619 117.102 -4.483 RESID 175 (E): CA 56.944 56.944 56.915 0.029 RESID 175 (E): H 8.966 8.966 8.473 0.493 RESID 176 (Y): N 122.386 122.386 119.412 2.974 RESID 176 (Y): CA 52.993 52.993 58.816 -5.823 RESID 176 (Y): H 7.514 7.514 7.067 0.447 RESID 177 (S): N 112.252 112.252 116.613 -4.361 RESID 177 (S): CA 55.415 55.415 56.044 -0.629 RESID 177 (S): H 8.126 8.126 9.627 -1.501 RESID 178 (A): N 121.897 121.897 124.350 -2.453 RESID 178 (A): CA 53.959 53.959 55.366 -1.407 RESID 178 (A): H 8.449 8.449 8.543 -0.094 RESID 179 (S): N 106.363 106.363 111.300 -4.937 RESID 179 (S): CA 58.892 58.892 59.930 -1.038 RESID 179 (S): H 7.450 7.450 8.207 -0.757 RESID 180 (Q): N 118.340 118.340 119.441 -1.101 RESID 180 (Q): CA 55.953 55.953 55.593 0.360 RESID 180 (Q): H 7.598 7.598 7.260 0.338 RESID 181 (L): N 119.508 119.508 121.475 -1.967 RESID 181 (L): CA 55.136 55.136 55.265 -0.129 RESID 181 (L): H 7.652 7.652 7.498 0.154 RESID 182 (K): N 128.519 128.519 125.098 3.421 RESID 182 (K): CA 58.640 58.640 58.052 0.588 RESID 182 (K): H 9.088 9.088 8.734 0.354 RESID 183 (G): N 113.965 113.965 114.953 -0.988 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.704 0.225 RESID 184 (F): N 122.827 122.827 123.301 -0.474 RESID 184 (F): CA 61.614 61.614 61.995 -0.381 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.538 -6.885 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.938 -0.443 RESID 186 (L): N 119.838 119.838 120.979 -1.141 RESID 186 (L): CA 54.698 54.698 54.439 0.259 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.089 -1.290 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.061 -1.809 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.813 1.126 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.254 -1.769 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.266 -0.685 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.874 0.339 RESID 193 (E): N 115.800 115.800 119.693 -3.893 RESID 193 (E): CA 58.510 58.510 59.375 -0.865 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.129 -0.318 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.845 -0.591 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.268 -0.349 RESID 196 (K): CA 59.454 59.454 59.614 -0.160 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 119.000 -3.702 RESID 197 (K): CA 58.085 58.085 59.014 -0.929 RESID 197 (K): H 7.322 7.322 7.834 -0.512 RESID 198 (Q): N 115.826 115.826 117.180 -1.354 RESID 198 (Q): CA 57.281 57.281 57.253 0.028 RESID 198 (Q): H 7.315 7.315 7.694 -0.379 RESID 199 (L): N 117.828 117.828 122.490 -4.662 RESID 199 (L): CA 51.380 51.380 52.104 -0.724 RESID 199 (L): H 8.025 8.025 8.293 -0.268 RESID 200 (P): CA 63.527 63.527 63.582 -0.055 RESID 201 (G): N 108.409 108.409 106.369 2.040 RESID 201 (G): CA 44.297 44.297 44.553 -0.256 RESID 201 (G): H 8.370 8.370 8.083 0.287 RESID 202 (V): N 120.044 120.044 118.767 1.277 RESID 202 (V): CA 61.298 61.298 63.468 -2.170 RESID 202 (V): H 8.050 8.050 7.668 0.382 RESID 203 (K): N 124.891 124.891 127.303 -2.412 RESID 203 (K): CA 55.636 55.636 56.227 -0.591 RESID 203 (K): H 8.350 8.350 8.683 -0.333 RESID 204 (S): N 117.895 117.895 113.629 4.266 RESID 204 (S): CA 57.849 57.849 58.001 -0.152 RESID 204 (S): H 8.375 8.375 7.829 0.546 RESID 205 (E): N 123.136 123.136 123.321 -0.185 RESID 205 (E): CA 56.237 56.237 57.134 -0.897 RESID 205 (E): H 8.516 8.516 8.546 -0.030 RESID 206 (G): N 109.546 109.546 107.380 2.166 RESID 206 (G): CA 44.867 44.867 44.521 0.346 RESID 206 (G): H 8.378 8.378 8.092 0.286 RESID 207 (K): N 120.795 120.795 123.048 -2.253 RESID 207 (K): CA 55.675 55.675 57.047 -1.372 RESID 207 (K): H 8.120 8.120 8.776 -0.656 RESID 208 (R): N 122.719 122.719 117.768 4.951 RESID 208 (R): CA 55.610 55.610 55.601 0.009 RESID 208 (R): H 8.403 8.403 7.916 0.487 RESID 209 (K): N 122.771 122.771 123.168 -0.397 RESID 209 (K): CA 56.294 56.294 56.146 0.148 RESID 209 (K): H 8.344 8.344 8.404 -0.060 RESID 210 (G): N 110.488 110.488 110.982 -0.494 RESID 210 (G): CA 45.060 45.060 45.167 -0.107 RESID 210 (G): H 8.587 8.587 7.963 0.624 RESID 211 (D): N 120.011 120.011 120.448 -0.437 RESID 211 (D): CA 53.933 53.933 55.617 -1.684 RESID 211 (D): H 8.192 8.192 8.439 -0.247 RESID 212 (E): N 120.328 120.328 122.062 -1.734 RESID 212 (E): CA 56.435 56.435 55.830 0.605 RESID 212 (E): H 8.386 8.386 8.566 -0.180 RESID 213 (V): N 119.504 119.504 119.656 -0.152 RESID 213 (V): CA 61.539 61.539 62.858 -1.319 RESID 213 (V): H 8.070 8.070 8.199 -0.129 N HA C CA CB H RESID 4 (S): -3.379 ----- ----- -0.546 ----- -0.159 RESID 5 (S): -4.994 ----- ----- -0.467 ----- -0.307 RESID 6 (D): 1.747 ----- ----- 0.159 ----- 0.019 RESID 7 (K): 1.139 ----- ----- -0.833 ----- 0.453 RESID 8 (L): 1.465 ----- ----- -0.052 ----- 0.014 RESID 9 (Y): -5.329 ----- ----- -2.295 ----- -0.727 RESID 10 (R): 0.272 ----- ----- -0.660 ----- -0.528 RESID 11 (V): -1.861 ----- ----- -1.549 ----- 0.105 RESID 12 (E): -4.966 ----- ----- -0.515 ----- 0.026 RESID 13 (Y): -1.891 ----- ----- -0.630 ----- -0.561 RESID 14 (A): -1.767 ----- ----- 0.872 ----- 0.647 RESID 15 (K): -1.794 ----- ----- -0.487 ----- -1.948 RESID 16 (S): 3.791 ----- ----- 0.037 ----- 0.313 RESID 17 (G): 2.279 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.661 ----- ----- -0.091 ----- 0.895 RESID 19 (A): 0.960 ----- ----- -0.511 ----- 0.708 RESID 20 (S): -1.277 ----- ----- 0.077 ----- 0.291 RESID 21 (C): 0.048 ----- ----- -1.764 ----- -0.675 RESID 22 (K): -1.035 ----- ----- -1.724 ----- 0.405 RESID 23 (K): 2.074 ----- ----- -1.001 ----- 1.070 RESID 24 (C): 0.094 ----- ----- 0.929 ----- 0.013 RESID 25 (S): 2.141 ----- ----- 0.818 ----- -0.185 RESID 26 (E): -1.878 ----- ----- -1.635 ----- 0.692 RESID 27 (S): 0.541 ----- ----- 0.044 ----- 0.058 RESID 28 (I): 3.047 ----- ----- -0.491 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.185 ----- 0.422 RESID 31 (D): 0.002 ----- ----- 1.107 ----- 0.218 RESID 32 (S): 1.058 ----- ----- 0.069 ----- 0.137 RESID 33 (L): -2.456 ----- ----- 0.376 ----- 0.099 RESID 34 (R): 0.124 ----- ----- -0.583 ----- 0.488 RESID 35 (M): -0.722 ----- ----- -1.371 ----- -0.123 RESID 36 (A): 1.416 ----- ----- -0.730 ----- 0.638 RESID 37 (I): -6.259 ----- ----- -0.015 ----- -0.159 RESID 38 (M): -4.427 ----- ----- -4.612 ----- -0.232 RESID 39 (V): -2.390 ----- ----- -1.214 ----- 0.550 RESID 40 (Q): -1.318 ----- ----- -1.047 ----- -0.238 RESID 42 (P): ----- ----- ----- -1.957 ----- ----- RESID 43 (M): -0.241 ----- ----- -0.258 ----- 0.361 RESID 44 (F): 2.388 ----- ----- -0.822 ----- 0.006 RESID 45 (D): -3.556 ----- ----- -2.336 ----- -0.315 RESID 46 (G): 0.102 ----- ----- -0.462 ----- -0.423 RESID 47 (K): -4.049 ----- ----- -0.592 ----- -0.222 RESID 48 (V): -8.428 ----- ----- -1.282 ----- 0.157 RESID 49 (P): ----- ----- ----- 0.172 ----- ----- RESID 50 (H): 1.263 ----- ----- -1.199 ----- 1.065 RESID 51 (W): -2.956 ----- ----- 0.323 ----- 0.589 RESID 52 (Y): -1.475 ----- ----- -1.314 ----- 0.133 RESID 53 (H): -1.935 ----- ----- 1.462 ----- 0.418 RESID 54 (F): -1.275 ----- ----- 0.980 ----- 0.209 RESID 55 (S): -5.986 ----- ----- -0.468 ----- 0.518 RESID 56 (C): -1.847 ----- ----- 0.510 ----- -1.293 RESID 57 (F): -3.906 ----- ----- -0.719 ----- -0.126 RESID 58 (W): 0.604 ----- ----- -1.556 ----- -1.023 RESID 59 (K): -0.371 ----- ----- -1.131 ----- -0.117 RESID 60 (V): -3.043 ----- ----- -0.928 ----- -0.347 RESID 61 (G): -0.869 ----- ----- 0.906 ----- 0.056 RESID 62 (H): -2.049 ----- ----- -0.752 ----- 0.310 RESID 63 (S): -0.141 ----- ----- -0.201 ----- -0.206 RESID 64 (I): 2.582 ----- ----- -0.973 ----- -0.048 RESID 65 (R): -1.564 ----- ----- -0.242 ----- 0.113 RESID 66 (H): -1.238 ----- ----- -0.739 ----- 0.924 RESID 67 (P): ----- ----- ----- -0.094 ----- ----- RESID 68 (D): -5.591 ----- ----- -1.413 ----- 0.180 RESID 69 (V): 1.195 ----- ----- -1.453 ----- -0.020 RESID 70 (E): -4.154 ----- ----- -0.224 ----- -0.044 RESID 71 (V): -1.859 ----- ----- -0.804 ----- -0.105 RESID 72 (D): 2.773 ----- ----- 0.498 ----- 0.067 RESID 73 (G): -0.565 ----- ----- -1.213 ----- -0.080 RESID 74 (F): -0.625 ----- ----- 0.480 ----- -0.053 RESID 75 (S): -3.512 ----- ----- -0.479 ----- -0.154 RESID 76 (E): -1.134 ----- ----- -0.301 ----- -0.126 RESID 77 (L): -1.699 ----- ----- -0.933 ----- -0.228 RESID 78 (R): -0.739 ----- ----- 0.363 ----- 0.183 RESID 79 (W): -0.156 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.345 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.967 ----- ----- -0.323 ----- -0.487 RESID 82 (Q): 2.142 ----- ----- 0.445 ----- 0.369 RESID 83 (Q): -3.894 ----- ----- -0.549 ----- -0.088 RESID 84 (K): -1.368 ----- ----- -0.716 ----- -0.545 RESID 85 (V): 2.060 ----- ----- -0.599 ----- 0.289 RESID 86 (K): -2.252 ----- ----- 0.072 ----- 0.253 RESID 87 (K): -1.503 ----- ----- -1.145 ----- 0.348 RESID 88 (T): -0.802 ----- ----- -0.263 ----- -0.385 RESID 89 (A): 0.077 ----- ----- -0.579 ----- 0.030 RESID 90 (E): -1.846 ----- ----- -1.067 ----- 0.283 RESID 91 (A): 1.133 ----- ----- -2.134 ----- -0.465 RESID 92 (G): 0.326 ----- ----- -1.118 ----- -0.543 RESID 93 (G): -0.994 ----- ----- -1.075 ----- -0.111 RESID 94 (V): -5.257 ----- ----- 0.004 ----- -0.277 RESID 95 (T): 5.092 ----- ----- 0.786 ----- 0.657 RESID 96 (G): -0.379 ----- ----- -1.183 ----- -0.323 RESID 97 (K): -3.180 ----- ----- -0.598 ----- 0.171 RESID 98 (G): 1.858 ----- ----- -0.065 ----- 0.351 RESID 99 (Q): -2.241 ----- ----- -0.440 ----- -0.091 RESID 100 (D): 0.611 ----- ----- -1.252 ----- 0.141 RESID 101 (G): -4.536 ----- ----- 0.324 ----- -0.118 RESID 102 (I): -6.555 ----- ----- -0.594 ----- 0.355 RESID 103 (G): 0.341 ----- ----- 0.236 ----- 0.276 RESID 104 (S): 0.424 ----- ----- -1.385 ----- -0.504 RESID 105 (K): 3.555 ----- ----- 0.618 ----- 0.490 RESID 106 (A): 1.401 ----- ----- -0.322 ----- -0.268 RESID 107 (E): -3.005 ----- ----- -0.726 ----- -0.404 RESID 108 (K): 3.322 ----- ----- 0.268 ----- 0.630 RESID 109 (T): -3.828 ----- ----- 0.793 ----- -0.307 RESID 110 (L): -0.247 ----- ----- -0.538 ----- 0.589 RESID 111 (G): -2.017 ----- ----- 0.264 ----- -0.170 RESID 112 (D): -3.934 ----- ----- -0.627 ----- 0.275 RESID 113 (F): -2.091 ----- ----- -0.068 ----- -0.384 RESID 114 (A): -0.889 ----- ----- 0.166 ----- -0.395 RESID 115 (A): -4.059 ----- ----- -0.549 ----- 0.077 RESID 116 (E): -6.249 ----- ----- -0.595 ----- 0.350 RESID 117 (Y): -2.846 ----- ----- -0.344 ----- -0.507 RESID 118 (A): -1.743 ----- ----- 0.588 ----- 0.592 RESID 119 (K): -2.289 ----- ----- -0.507 ----- -1.985 RESID 120 (S): 3.887 ----- ----- -0.285 ----- 0.168 RESID 122 (R): -4.604 ----- ----- 0.153 ----- 1.116 RESID 123 (S): 3.774 ----- ----- -0.291 ----- 1.758 RESID 124 (T): 3.658 ----- ----- -0.149 ----- 0.793 RESID 125 (C): -0.066 ----- ----- -1.399 ----- -0.225 RESID 126 (K): 0.777 ----- ----- -1.356 ----- 0.527 RESID 127 (G): 4.133 ----- ----- -0.484 ----- 1.498 RESID 128 (C): 2.064 ----- ----- 0.773 ----- 0.413 RESID 129 (M): -0.141 ----- ----- -0.111 ----- -0.074 RESID 130 (E): -0.918 ----- ----- -1.165 ----- 0.827 RESID 131 (K): -3.271 ----- ----- -0.872 ----- 0.012 RESID 132 (I): -2.443 ----- ----- -0.525 ----- 0.151 RESID 133 (E): 1.747 ----- ----- 1.077 ----- 0.160 RESID 134 (K): -1.219 ----- ----- -0.133 ----- -0.324 RESID 135 (G): -1.338 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.685 ----- ----- -1.713 ----- -0.191 RESID 137 (V): -0.451 ----- ----- 0.484 ----- 0.125 RESID 138 (R): -3.109 ----- ----- -0.987 ----- 0.374 RESID 139 (L): -0.136 ----- ----- -0.717 ----- 0.179 RESID 140 (S): 3.078 ----- ----- -2.713 ----- 0.556 RESID 141 (K): -5.379 ----- ----- 0.739 ----- -0.271 RESID 142 (K): 0.819 ----- ----- -3.035 ----- -0.259 RESID 143 (M): -2.296 ----- ----- 0.869 ----- -0.012 RESID 144 (V): 1.020 ----- ----- 0.682 ----- -0.360 RESID 145 (D): 3.476 ----- ----- -1.165 ----- 1.167 RESID 146 (P): ----- -0.163 ----- -0.394 ----- ----- RESID 147 (E): -1.755 ----- ----- -0.510 ----- -0.178 RESID 148 (K): -1.852 ----- ----- -0.395 ----- 0.343 RESID 149 (P): ----- -0.131 ----- 0.324 ----- ----- RESID 150 (Q): 3.980 ----- ----- -0.923 ----- 0.966 RESID 151 (L): -0.862 ----- ----- -1.185 ----- -0.291 RESID 152 (G): -1.589 ----- ----- -0.485 ----- -0.020 RESID 153 (M): -0.568 ----- ----- -0.596 ----- -0.059 RESID 154 (I): -4.066 ----- ----- -0.311 ----- -0.725 RESID 155 (D): -9.640 ----- ----- 1.249 ----- -0.627 RESID 156 (R): -0.688 ----- ----- -0.331 ----- -0.336 RESID 157 (W): -3.529 ----- ----- 0.338 ----- 0.287 RESID 158 (Y): 0.051 ----- ----- -1.472 ----- 0.663 RESID 159 (H): -0.821 ----- ----- 1.912 ----- 1.266 RESID 160 (P): ----- -0.102 ----- 1.412 ----- ----- RESID 161 (G): -5.462 ----- ----- -0.617 ----- 0.593 RESID 162 (C): 0.582 ----- ----- -0.127 ----- -1.031 RESID 163 (F): 2.814 ----- ----- -0.933 ----- 0.023 RESID 164 (V): -3.731 ----- ----- 0.063 ----- -0.129 RESID 165 (K): -1.252 ----- ----- -0.587 ----- -0.453 RESID 166 (N): -0.067 ----- ----- -0.055 ----- -0.249 RESID 167 (R): -0.946 ----- ----- 0.348 ----- -0.398 RESID 168 (E): -1.016 ----- ----- -0.398 ----- -0.138 RESID 169 (E): 2.834 ----- ----- 0.414 ----- 0.054 RESID 170 (L): -0.749 ----- ----- 0.144 ----- 0.091 RESID 171 (G): 0.210 ----- ----- -0.332 ----- 0.020 RESID 172 (F): 2.382 ----- ----- 1.589 ----- -0.089 RESID 173 (R): 1.539 ----- ----- -0.851 ----- -1.658 RESID 174 (P): ----- -0.336 ----- -0.092 ----- ----- RESID 175 (E): -4.483 ----- ----- 0.029 ----- 0.493 RESID 176 (Y): 2.974 ----- ----- -5.823 ----- 0.447 RESID 177 (S): -4.361 ----- ----- -0.629 ----- -1.501 RESID 178 (A): -2.453 ----- ----- -1.407 ----- -0.094 RESID 179 (S): -4.937 ----- ----- -1.038 ----- -0.757 RESID 180 (Q): -1.101 ----- ----- 0.360 ----- 0.338 RESID 181 (L): -1.967 ----- ----- -0.129 ----- 0.154 RESID 182 (K): 3.421 ----- ----- 0.588 ----- 0.354 RESID 183 (G): -0.988 ----- ----- -0.489 ----- 0.225 RESID 184 (F): -0.474 ----- ----- -0.381 ----- -0.019 RESID 185 (S): -6.885 ----- ----- -0.834 ----- -0.443 RESID 186 (L): -1.141 ----- ----- 0.259 ----- 0.014 RESID 187 (L): -1.290 ----- ----- 0.373 ----- -0.148 RESID 188 (A): -1.809 ----- ----- -0.398 ----- 0.346 RESID 189 (T): 1.126 ----- ----- -0.271 ----- 0.314 RESID 190 (E): -1.769 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.685 ----- ----- -0.296 ----- -0.637 RESID 192 (K): 0.824 ----- ----- 0.376 ----- 0.339 RESID 193 (E): -3.893 ----- ----- -0.865 ----- 0.075 RESID 194 (A): -0.707 ----- ----- -0.318 ----- -0.073 RESID 195 (L): -0.844 ----- ----- -0.591 ----- 0.357 RESID 196 (K): -0.349 ----- ----- -0.160 ----- 0.260 RESID 197 (K): -3.702 ----- ----- -0.929 ----- -0.512 RESID 198 (Q): -1.354 ----- ----- 0.028 ----- -0.379 RESID 199 (L): -4.662 ----- ----- -0.724 ----- -0.268 RESID 200 (P): ----- ----- ----- -0.055 ----- ----- RESID 201 (G): 2.040 ----- ----- -0.256 ----- 0.287 RESID 202 (V): 1.277 ----- ----- -2.170 ----- 0.382 RESID 203 (K): -2.412 ----- ----- -0.591 ----- -0.333 RESID 204 (S): 4.266 ----- ----- -0.152 ----- 0.546 RESID 205 (E): -0.185 ----- ----- -0.897 ----- -0.030 RESID 206 (G): 2.166 ----- ----- 0.346 ----- 0.286 RESID 207 (K): -2.253 ----- ----- -1.372 ----- -0.656 RESID 208 (R): 4.951 ----- ----- 0.009 ----- 0.487 RESID 209 (K): -0.397 ----- ----- 0.148 ----- -0.060 RESID 210 (G): -0.494 ----- ----- -0.107 ----- 0.624 RESID 211 (D): -0.437 ----- ----- -1.684 ----- -0.247 RESID 212 (E): -1.734 ----- ----- 0.605 ----- -0.180 RESID 213 (V): -0.152 ----- ----- -1.319 ----- -0.129 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 199 Average Difference: 0.946 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 4 Average Difference: 0.183 +/- 0.105 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: 1.016 ppm Count: 209 Average Difference: 0.431 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.040 +/- 0.525 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.903 0.146 RESID 4 (S): N 117.200 117.200 115.552 1.648 RESID 4 (S): CA 58.033 58.033 58.330 -0.297 RESID 4 (S): H 8.517 8.517 7.909 0.608 RESID 5 (S): N 117.200 117.200 121.324 -4.124 RESID 5 (S): CA 57.862 57.862 58.987 -1.125 RESID 5 (S): H 8.360 8.360 8.805 -0.445 RESID 6 (D): N 122.367 122.367 121.432 0.935 RESID 6 (D): CA 53.834 53.834 53.539 0.295 RESID 6 (D): H 8.319 8.319 7.976 0.343 RESID 7 (K): N 120.499 120.499 120.975 -0.476 RESID 7 (K): CA 55.812 55.812 56.646 -0.834 RESID 7 (K): H 8.147 8.147 7.800 0.347 RESID 8 (L): N 123.053 123.053 121.785 1.268 RESID 8 (L): CA 55.461 55.461 54.869 0.592 RESID 8 (L): H 8.763 8.763 8.610 0.153 RESID 9 (Y): N 110.539 110.539 116.018 -5.479 RESID 9 (Y): CA 53.925 53.925 56.067 -2.142 RESID 9 (Y): H 6.704 6.704 7.449 -0.745 RESID 10 (R): N 120.781 120.781 120.519 0.262 RESID 10 (R): CA 54.084 54.084 54.759 -0.675 RESID 10 (R): H 8.290 8.290 8.820 -0.530 RESID 11 (V): N 122.794 122.794 124.655 -1.861 RESID 11 (V): CA 58.094 58.094 59.642 -1.548 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.210 -4.943 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.369 0.026 RESID 13 (Y): N 118.383 118.383 120.277 -1.894 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.346 -1.764 RESID 14 (A): CA 53.921 53.921 53.050 0.872 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.587 -1.793 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.689 2.289 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.761 -4.567 RESID 18 (R): CA 56.180 56.180 56.378 -0.198 RESID 18 (R): H 8.473 8.473 7.599 0.874 RESID 19 (A): N 123.894 123.894 122.669 1.225 RESID 19 (A): CA 51.704 51.704 52.214 -0.510 RESID 19 (A): H 8.773 8.773 8.086 0.687 RESID 20 (S): N 116.692 116.692 117.839 -1.147 RESID 20 (S): CA 56.681 56.681 56.613 0.068 RESID 20 (S): H 8.589 8.589 8.282 0.307 RESID 21 (C): N 125.273 125.273 124.558 0.715 RESID 21 (C): CA 57.694 57.694 59.495 -1.801 RESID 21 (C): H 8.043 8.043 8.704 -0.661 RESID 22 (K): N 128.187 128.187 129.240 -1.053 RESID 22 (K): CA 55.880 55.880 57.602 -1.722 RESID 22 (K): H 8.556 8.556 8.150 0.406 RESID 23 (K): N 121.212 121.212 119.137 2.075 RESID 23 (K): CA 57.076 57.076 58.073 -0.997 RESID 23 (K): H 8.954 8.954 7.882 1.072 RESID 24 (C): N 116.990 116.990 116.890 0.100 RESID 24 (C): CA 58.788 58.788 57.850 0.938 RESID 24 (C): H 8.159 8.159 8.144 0.015 RESID 25 (S): N 116.069 116.069 113.926 2.143 RESID 25 (S): CA 61.034 61.034 60.217 0.817 RESID 25 (S): H 8.079 8.079 8.264 -0.185 RESID 26 (E): N 120.600 120.600 122.476 -1.876 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.556 0.693 RESID 27 (S): N 116.320 116.320 115.771 0.549 RESID 27 (S): CA 58.834 58.834 58.788 0.046 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.537 3.058 RESID 28 (I): CA 58.173 58.173 58.667 -0.494 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.009 0.011 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.678 1.068 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.534 -2.437 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.456 0.132 RESID 34 (R): CA 53.495 53.495 54.081 -0.586 RESID 34 (R): H 9.076 9.076 8.592 0.484 RESID 35 (M): N 118.607 118.607 119.332 -0.725 RESID 35 (M): CA 53.003 53.003 54.380 -1.377 RESID 35 (M): H 8.521 8.521 8.649 -0.128 RESID 36 (A): N 123.494 123.494 122.061 1.433 RESID 36 (A): CA 49.299 49.299 50.057 -0.758 RESID 36 (A): H 9.440 9.440 8.812 0.628 RESID 37 (I): N 116.136 116.136 122.480 -6.344 RESID 37 (I): CA 59.805 59.805 59.583 0.222 RESID 37 (I): H 7.849 7.849 8.053 -0.204 RESID 38 (M): N 125.094 125.094 129.280 -4.186 RESID 38 (M): CA 52.292 52.292 56.744 -4.452 RESID 38 (M): H 8.242 8.242 8.395 -0.153 RESID 39 (V): N 121.400 121.400 119.443 1.957 RESID 39 (V): CA 59.383 59.383 60.109 -0.726 RESID 39 (V): H 8.523 8.523 8.038 0.485 RESID 40 (Q): N 123.935 123.935 125.145 -1.210 RESID 40 (Q): CA 55.578 55.578 55.577 0.001 RESID 40 (Q): H 8.402 8.402 8.374 0.028 RESID 42 (P): CA 62.881 62.881 64.615 -1.734 RESID 43 (M): N 116.094 116.094 115.811 0.283 RESID 43 (M): CA 55.596 55.596 56.107 -0.511 RESID 43 (M): H 8.014 8.014 7.785 0.229 RESID 44 (F): N 115.285 115.285 114.392 0.893 RESID 44 (F): CA 54.826 54.826 55.958 -1.132 RESID 44 (F): H 7.038 7.038 7.091 -0.053 RESID 45 (D): N 118.794 118.794 122.625 -3.831 RESID 45 (D): CA 53.162 53.162 55.024 -1.862 RESID 45 (D): H 8.373 8.373 8.653 -0.280 RESID 46 (G): N 110.990 110.990 109.948 1.042 RESID 46 (G): CA 44.234 44.234 44.667 -0.433 RESID 46 (G): H 7.382 7.382 7.873 -0.491 RESID 47 (K): N 116.894 116.894 121.116 -4.222 RESID 47 (K): CA 54.030 54.030 54.887 -0.857 RESID 47 (K): H 8.049 8.049 8.252 -0.203 RESID 48 (V): N 116.436 116.436 124.753 -8.317 RESID 48 (V): CA 56.703 56.703 58.573 -1.870 RESID 48 (V): H 8.920 8.920 8.703 0.217 RESID 49 (P): CA 61.596 61.596 61.360 0.236 RESID 50 (H): N 124.294 124.294 123.065 1.229 RESID 50 (H): CA 53.907 53.907 55.091 -1.184 RESID 50 (H): H 8.678 8.678 7.598 1.080 RESID 51 (W): N 121.479 121.479 124.423 -2.944 RESID 51 (W): CA 57.129 57.129 56.805 0.324 RESID 51 (W): H 8.756 8.756 8.166 0.590 RESID 52 (Y): N 114.163 114.163 115.620 -1.457 RESID 52 (Y): CA 56.066 56.066 57.397 -1.331 RESID 52 (Y): H 9.313 9.313 9.191 0.122 RESID 53 (H): N 118.763 118.763 120.698 -1.935 RESID 53 (H): CA 59.604 59.604 58.158 1.446 RESID 53 (H): H 8.838 8.838 8.422 0.416 RESID 54 (F): N 123.038 123.038 124.314 -1.276 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.293 0.208 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.580 -1.841 RESID 56 (C): CA 62.790 62.790 62.277 0.513 RESID 56 (C): H 7.016 7.016 8.309 -1.293 RESID 57 (F): N 117.761 117.761 121.755 -3.994 RESID 57 (F): CA 60.929 60.929 61.732 -0.803 RESID 57 (F): H 8.017 8.017 8.194 -0.177 RESID 58 (W): N 114.702 114.702 114.594 0.108 RESID 58 (W): CA 56.453 56.453 58.178 -1.726 RESID 58 (W): H 6.496 6.496 7.548 -1.052 RESID 59 (K): N 117.393 117.393 118.811 -1.418 RESID 59 (K): CA 56.514 56.514 57.660 -1.146 RESID 59 (K): H 7.539 7.539 7.570 -0.031 RESID 60 (V): N 114.682 114.682 117.844 -3.162 RESID 60 (V): CA 62.105 62.105 62.843 -0.737 RESID 60 (V): H 7.072 7.072 7.355 -0.283 RESID 61 (G): N 105.827 105.827 106.795 -0.968 RESID 61 (G): CA 45.394 45.394 44.687 0.708 RESID 61 (G): H 7.428 7.428 7.373 0.055 RESID 62 (H): N 119.294 119.294 121.345 -2.051 RESID 62 (H): CA 55.540 55.540 56.060 -0.520 RESID 62 (H): H 7.560 7.560 7.219 0.341 RESID 63 (S): N 116.800 116.800 116.446 0.354 RESID 63 (S): CA 57.052 57.052 57.020 0.032 RESID 63 (S): H 8.374 8.374 8.497 -0.123 RESID 64 (I): N 125.724 125.724 119.189 6.535 RESID 64 (I): CA 60.192 60.192 60.649 -0.457 RESID 64 (I): H 8.765 8.765 8.583 0.182 RESID 65 (R): N 126.352 126.352 124.958 1.394 RESID 65 (R): CA 56.787 56.787 57.349 -0.562 RESID 65 (R): H 8.989 8.989 8.772 0.217 RESID 66 (H): N 115.852 115.852 117.059 -1.207 RESID 66 (H): CA 51.801 51.801 52.597 -0.796 RESID 66 (H): H 8.828 8.828 7.794 1.034 RESID 67 (P): CA 65.218 65.218 65.298 -0.080 RESID 68 (D): N 110.757 110.757 116.312 -5.555 RESID 68 (D): CA 54.924 54.924 56.402 -1.478 RESID 68 (D): H 8.534 8.534 8.365 0.169 RESID 69 (V): N 114.622 114.622 113.347 1.275 RESID 69 (V): CA 62.228 62.228 63.367 -1.139 RESID 69 (V): H 7.165 7.165 7.233 -0.068 RESID 70 (E): N 115.759 115.759 118.633 -2.874 RESID 70 (E): CA 57.436 57.436 57.617 -0.181 RESID 70 (E): H 7.841 7.841 7.842 -0.001 RESID 71 (V): N 117.015 117.015 118.903 -1.888 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.656 2.776 RESID 72 (D): CA 55.707 55.707 55.197 0.510 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.501 -0.555 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.151 -0.618 RESID 74 (F): CA 62.193 62.193 61.712 0.481 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.682 -3.528 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.297 -0.310 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.925 -1.690 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.425 0.193 RESID 79 (W): N 124.564 124.564 124.729 -0.165 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.831 -0.346 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.686 -0.961 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.133 2.143 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.647 -3.904 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.425 -1.373 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.998 2.055 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.478 -2.257 RESID 86 (K): CA 60.312 60.312 60.248 0.064 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 118.963 -1.441 RESID 87 (K): CA 58.507 58.507 59.726 -1.219 RESID 87 (K): H 8.643 8.643 8.312 0.331 RESID 88 (T): N 116.017 116.017 115.870 0.147 RESID 88 (T): CA 66.081 66.081 65.844 0.237 RESID 88 (T): H 7.837 7.837 8.096 -0.259 RESID 89 (A): N 123.210 123.210 121.377 1.833 RESID 89 (A): CA 54.197 54.197 54.262 -0.065 RESID 89 (A): H 7.830 7.830 7.601 0.230 RESID 90 (E): N 116.765 116.765 118.878 -2.113 RESID 90 (E): CA 57.866 57.866 58.561 -0.695 RESID 90 (E): H 7.712 7.712 7.592 0.120 RESID 91 (A): N 120.568 120.568 120.552 0.016 RESID 91 (A): CA 52.512 52.512 53.281 -0.769 RESID 91 (A): H 7.473 7.473 7.812 -0.339 RESID 92 (G): N 106.372 106.372 105.434 0.938 RESID 92 (G): CA 45.200 45.200 44.467 0.733 RESID 92 (G): H 7.896 7.896 8.268 -0.372 RESID 93 (G): N 106.355 106.355 107.007 -0.652 RESID 93 (G): CA 44.404 44.404 44.513 -0.109 RESID 93 (G): H 7.772 7.772 7.635 0.137 RESID 94 (V): N 118.147 118.147 120.812 -2.665 RESID 94 (V): CA 61.921 61.921 63.990 -2.070 RESID 94 (V): H 7.838 7.838 8.556 -0.718 RESID 95 (T): N 116.905 116.905 121.863 -4.958 RESID 95 (T): CA 61.544 61.544 61.900 -0.356 RESID 95 (T): H 8.147 8.147 8.843 -0.696 RESID 96 (G): N 110.815 110.815 111.750 -0.935 RESID 96 (G): CA 44.858 44.858 44.728 0.130 RESID 96 (G): H 8.318 8.318 8.262 0.056 RESID 97 (K): N 120.781 120.781 121.524 -0.743 RESID 97 (K): CA 55.966 55.966 57.276 -1.310 RESID 97 (K): H 8.245 8.245 8.308 -0.063 RESID 98 (G): N 109.911 109.911 113.033 -3.122 RESID 98 (G): CA 45.016 45.016 45.309 -0.293 RESID 98 (G): H 8.485 8.485 8.677 -0.192 RESID 99 (Q): N 119.745 119.745 121.714 -1.969 RESID 99 (Q): CA 55.478 55.478 56.337 -0.859 RESID 99 (Q): H 8.291 8.291 7.936 0.355 RESID 100 (D): N 120.767 120.767 124.267 -3.500 RESID 100 (D): CA 54.258 54.258 53.991 0.267 RESID 100 (D): H 8.372 8.372 8.524 -0.152 RESID 101 (G): N 108.642 108.642 109.218 -0.576 RESID 101 (G): CA 45.087 45.087 44.959 0.128 RESID 101 (G): H 8.273 8.273 8.325 -0.052 RESID 102 (I): N 119.653 119.653 122.513 -2.860 RESID 102 (I): CA 61.114 61.114 61.251 -0.137 RESID 102 (I): H 7.990 7.990 8.021 -0.031 RESID 103 (G): N 112.288 112.288 114.495 -2.207 RESID 103 (G): CA 44.990 44.990 45.026 -0.036 RESID 103 (G): H 8.517 8.517 8.728 -0.211 RESID 104 (S): N 115.552 115.552 119.338 -3.786 RESID 104 (S): CA 58.120 58.120 58.516 -0.396 RESID 104 (S): H 8.163 8.163 8.148 0.015 RESID 105 (K): N 122.601 122.601 121.061 1.540 RESID 105 (K): CA 56.058 56.058 56.925 -0.867 RESID 105 (K): H 8.337 8.337 8.470 -0.133 RESID 106 (A): N 124.219 124.219 124.718 -0.499 RESID 106 (A): CA 52.213 52.213 51.646 0.567 RESID 106 (A): H 8.153 8.153 8.130 0.023 RESID 107 (E): N 119.472 119.472 123.550 -4.078 RESID 107 (E): CA 55.794 55.794 56.393 -0.599 RESID 107 (E): H 8.239 8.239 8.648 -0.409 RESID 108 (K): N 123.677 123.677 125.033 -1.356 RESID 108 (K): CA 56.383 56.383 56.278 0.105 RESID 108 (K): H 8.605 8.605 8.624 -0.019 RESID 109 (T): N 115.958 115.958 112.469 3.489 RESID 109 (T): CA 62.041 62.041 62.559 -0.518 RESID 109 (T): H 8.021 8.021 7.553 0.468 RESID 110 (L): N 127.056 127.056 127.810 -0.754 RESID 110 (L): CA 54.258 54.258 55.168 -0.910 RESID 110 (L): H 8.920 8.920 7.992 0.928 RESID 111 (G): N 106.863 106.863 108.396 -1.533 RESID 111 (G): CA 45.622 45.622 45.219 0.403 RESID 111 (G): H 8.418 8.418 8.590 -0.172 RESID 112 (D): N 115.365 115.365 118.918 -3.553 RESID 112 (D): CA 53.565 53.565 54.201 -0.636 RESID 112 (D): H 8.680 8.680 8.205 0.475 RESID 113 (F): N 115.749 115.749 118.307 -2.558 RESID 113 (F): CA 56.112 56.112 56.385 -0.273 RESID 113 (F): H 7.232 7.232 7.539 -0.307 RESID 114 (A): N 123.603 123.603 124.582 -0.979 RESID 114 (A): CA 50.537 50.537 50.400 0.137 RESID 114 (A): H 8.392 8.392 8.817 -0.425 RESID 115 (A): N 118.473 118.473 122.516 -4.043 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.076 -6.229 RESID 116 (E): CA 54.311 54.311 54.912 -0.601 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.133 -2.834 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.334 -1.748 RESID 118 (A): CA 53.372 53.372 52.786 0.586 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.138 -2.286 RESID 119 (K): CA 58.120 58.120 58.620 -0.500 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.588 -4.594 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.909 -0.298 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.736 3.658 RESID 124 (T): CA 61.652 61.652 61.805 -0.153 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.605 0.789 RESID 126 (K): CA 55.136 55.136 56.500 -1.364 RESID 126 (K): H 8.638 8.638 8.115 0.523 RESID 127 (G): N 111.594 111.594 107.454 4.140 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.664 1.490 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.444 -0.148 RESID 129 (M): CA 56.505 56.505 56.609 -0.104 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.698 -1.164 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.894 -0.880 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.691 -2.450 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.186 1.744 RESID 133 (E): CA 56.198 56.198 55.124 1.074 RESID 133 (E): H 8.721 8.721 8.560 0.161 RESID 134 (K): N 122.211 122.211 123.429 -1.218 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.878 -2.679 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.094 -0.458 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.589 -3.119 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.763 -0.148 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.674 3.092 RESID 140 (S): CA 54.504 54.504 57.224 -2.720 RESID 140 (S): H 9.278 9.278 8.740 0.538 RESID 141 (K): N 118.714 118.714 124.287 -5.573 RESID 141 (K): CA 54.680 54.680 54.094 0.586 RESID 141 (K): H 7.840 7.840 8.109 -0.269 RESID 142 (K): N 126.494 126.494 126.162 0.332 RESID 142 (K): CA 54.522 54.522 57.901 -3.379 RESID 142 (K): H 8.063 8.063 8.097 -0.034 RESID 143 (M): N 119.894 119.894 121.861 -1.967 RESID 143 (M): CA 54.675 54.675 53.789 0.886 RESID 143 (M): H 8.804 8.804 8.825 -0.021 RESID 144 (V): N 122.028 122.028 121.682 0.346 RESID 144 (V): CA 61.645 61.645 60.823 0.822 RESID 144 (V): H 8.193 8.193 8.552 -0.359 RESID 145 (D): N 131.694 131.694 127.548 4.146 RESID 145 (D): CA 50.326 50.326 51.198 -0.872 RESID 145 (D): H 9.811 9.811 8.583 1.228 RESID 146 (P): HA 4.108 4.108 4.277 -0.169 RESID 146 (P): CA 64.107 64.107 64.465 -0.358 RESID 147 (E): N 115.294 115.294 116.295 -1.001 RESID 147 (E): CA 56.541 56.541 57.585 -1.044 RESID 147 (E): H 8.320 8.320 8.279 0.041 RESID 148 (K): N 117.929 117.929 119.855 -1.926 RESID 148 (K): CA 53.097 53.097 53.066 0.031 RESID 148 (K): H 7.660 7.660 7.257 0.403 RESID 149 (P): HA 4.233 4.233 4.410 -0.177 RESID 149 (P): CA 64.886 64.886 64.324 0.562 RESID 150 (Q): N 119.531 119.531 116.509 3.022 RESID 150 (Q): CA 56.883 56.883 57.369 -0.486 RESID 150 (Q): H 9.378 9.378 8.375 1.003 RESID 151 (L): N 117.441 117.441 118.259 -0.818 RESID 151 (L): CA 54.333 54.333 55.774 -1.441 RESID 151 (L): H 7.142 7.142 7.421 -0.279 RESID 152 (G): N 103.991 103.991 105.080 -1.089 RESID 152 (G): CA 44.272 44.272 44.785 -0.513 RESID 152 (G): H 7.441 7.441 7.441 0.000 RESID 153 (M): N 120.094 120.094 121.857 -1.763 RESID 153 (M): CA 55.456 55.456 55.877 -0.421 RESID 153 (M): H 8.224 8.224 8.262 -0.038 RESID 154 (I): N 121.419 121.419 121.347 0.072 RESID 154 (I): CA 58.867 58.867 59.393 -0.526 RESID 154 (I): H 8.168 8.168 8.611 -0.443 RESID 155 (D): N 118.739 118.739 126.398 -7.659 RESID 155 (D): CA 55.803 55.803 54.567 1.236 RESID 155 (D): H 7.966 7.966 8.585 -0.619 RESID 156 (R): N 123.603 123.603 124.284 -0.681 RESID 156 (R): CA 54.689 54.689 55.032 -0.343 RESID 156 (R): H 7.803 7.803 8.146 -0.343 RESID 157 (W): N 122.394 122.394 125.917 -3.523 RESID 157 (W): CA 56.769 56.769 56.439 0.330 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.351 0.049 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.414 -0.811 RESID 159 (H): CA 57.330 57.330 55.439 1.891 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.736 -5.461 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.626 0.581 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.020 2.815 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.580 -3.722 RESID 164 (V): CA 66.673 66.673 66.597 0.075 RESID 164 (V): H 8.235 8.235 8.359 -0.124 RESID 165 (K): N 118.473 118.473 119.718 -1.245 RESID 165 (K): CA 58.727 58.727 59.309 -0.582 RESID 165 (K): H 7.511 7.511 7.960 -0.449 RESID 166 (N): N 115.649 115.649 115.714 -0.065 RESID 166 (N): CA 52.635 52.635 52.682 -0.047 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.084 -0.939 RESID 167 (R): CA 60.481 60.481 60.116 0.365 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.553 -0.129 RESID 169 (E): N 122.739 122.739 119.896 2.843 RESID 169 (E): CA 58.892 58.892 58.482 0.410 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 117.035 -1.080 RESID 170 (L): CA 54.925 54.925 54.877 0.048 RESID 170 (L): H 7.761 7.761 7.765 -0.004 RESID 171 (G): N 106.618 106.618 106.014 0.604 RESID 171 (G): CA 45.188 45.188 45.780 -0.592 RESID 171 (G): H 7.734 7.734 7.689 0.045 RESID 172 (F): N 123.738 123.738 121.293 2.445 RESID 172 (F): CA 57.734 57.734 56.043 1.691 RESID 172 (F): H 8.125 8.125 8.171 -0.046 RESID 173 (R): N 126.794 126.794 125.251 1.543 RESID 173 (R): CA 55.154 55.154 55.998 -0.844 RESID 173 (R): H 5.925 5.925 7.582 -1.657 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.246 -0.083 RESID 175 (E): N 112.619 112.619 117.038 -4.419 RESID 175 (E): CA 56.944 56.944 56.956 -0.012 RESID 175 (E): H 8.966 8.966 8.476 0.490 RESID 176 (Y): N 122.386 122.386 119.528 2.858 RESID 176 (Y): CA 52.993 52.993 58.765 -5.772 RESID 176 (Y): H 7.514 7.514 7.073 0.441 RESID 177 (S): N 112.252 112.252 116.504 -4.252 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.625 -1.499 RESID 178 (A): N 121.897 121.897 124.338 -2.441 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.539 -0.090 RESID 179 (S): N 106.363 106.363 111.080 -4.717 RESID 179 (S): CA 58.892 58.892 59.768 -0.876 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.124 -0.784 RESID 180 (Q): CA 55.953 55.953 55.621 0.332 RESID 180 (Q): H 7.598 7.598 7.314 0.284 RESID 181 (L): N 119.508 119.508 121.433 -1.925 RESID 181 (L): CA 55.136 55.136 55.239 -0.103 RESID 181 (L): H 7.652 7.652 7.477 0.175 RESID 182 (K): N 128.519 128.519 125.115 3.404 RESID 182 (K): CA 58.640 58.640 58.041 0.599 RESID 182 (K): H 9.088 9.088 8.685 0.403 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.385 -0.482 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 61.987 -0.373 RESID 184 (F): H 8.162 8.162 8.179 -0.017 RESID 185 (S): N 107.653 107.653 114.550 -6.897 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.985 -1.147 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.083 -1.284 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.059 -1.807 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.793 1.146 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.254 -1.769 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.280 -0.699 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.767 0.829 RESID 192 (K): CA 60.087 60.087 59.708 0.379 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.127 -0.315 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.842 -0.588 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.258 -0.339 RESID 196 (K): CA 59.454 59.454 59.600 -0.146 RESID 196 (K): H 8.421 8.421 8.157 0.264 RESID 197 (K): N 115.298 115.298 118.977 -3.679 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.831 -0.509 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.402 -4.574 RESID 199 (L): CA 51.380 51.380 52.111 -0.731 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 64.595 -1.068 RESID 201 (G): N 108.409 108.409 107.972 0.437 RESID 201 (G): CA 44.297 44.297 46.112 -1.815 RESID 201 (G): H 8.370 8.370 8.659 -0.289 RESID 202 (V): N 120.044 120.044 125.462 -5.418 RESID 202 (V): CA 61.298 61.298 61.834 -0.536 RESID 202 (V): H 8.050 8.050 7.993 0.057 RESID 203 (K): N 124.891 124.891 124.174 0.717 RESID 203 (K): CA 55.636 55.636 56.749 -1.113 RESID 203 (K): H 8.350 8.350 7.830 0.520 RESID 204 (S): N 117.895 117.895 115.599 2.296 RESID 204 (S): CA 57.849 57.849 60.076 -2.227 RESID 204 (S): H 8.375 8.375 8.513 -0.138 RESID 205 (E): N 123.136 123.136 117.831 5.305 RESID 205 (E): CA 56.237 56.237 54.873 1.363 RESID 205 (E): H 8.516 8.516 7.845 0.671 RESID 206 (G): N 109.546 109.546 108.047 1.499 RESID 206 (G): CA 44.867 44.867 45.362 -0.495 RESID 206 (G): H 8.378 8.378 8.672 -0.294 RESID 207 (K): N 120.795 120.795 121.773 -0.978 RESID 207 (K): CA 55.675 55.675 55.126 0.549 RESID 207 (K): H 8.120 8.120 8.319 -0.199 RESID 208 (R): N 122.719 122.719 118.979 3.740 RESID 208 (R): CA 55.610 55.610 57.316 -1.706 RESID 208 (R): H 8.403 8.403 8.521 -0.118 RESID 209 (K): N 122.771 122.771 118.304 4.467 RESID 209 (K): CA 56.294 56.294 55.450 0.843 RESID 209 (K): H 8.344 8.344 7.794 0.550 RESID 210 (G): N 110.488 110.488 109.145 1.343 RESID 210 (G): CA 45.060 45.060 45.180 -0.120 RESID 210 (G): H 8.587 8.587 8.456 0.131 RESID 211 (D): N 120.011 120.011 120.914 -0.903 RESID 211 (D): CA 53.933 53.933 53.737 0.196 RESID 211 (D): H 8.192 8.192 8.364 -0.172 RESID 212 (E): N 120.328 120.328 122.349 -2.021 RESID 212 (E): CA 56.435 56.435 55.807 0.628 RESID 212 (E): H 8.386 8.386 8.564 -0.178 RESID 213 (V): N 119.504 119.504 121.707 -2.203 RESID 213 (V): CA 61.539 61.539 62.982 -1.443 RESID 213 (V): H 8.070 8.070 8.352 -0.282 N HA C CA CB H RESID 4 (S): 1.648 ----- ----- -0.297 ----- 0.608 RESID 5 (S): -4.124 ----- ----- -1.125 ----- -0.445 RESID 6 (D): 0.935 ----- ----- 0.295 ----- 0.343 RESID 7 (K): -0.476 ----- ----- -0.834 ----- 0.347 RESID 8 (L): 1.268 ----- ----- 0.592 ----- 0.153 RESID 9 (Y): -5.479 ----- ----- -2.142 ----- -0.745 RESID 10 (R): 0.262 ----- ----- -0.675 ----- -0.530 RESID 11 (V): -1.861 ----- ----- -1.548 ----- 0.105 RESID 12 (E): -4.943 ----- ----- -0.519 ----- 0.026 RESID 13 (Y): -1.894 ----- ----- -0.634 ----- -0.561 RESID 14 (A): -1.764 ----- ----- 0.872 ----- 0.644 RESID 15 (K): -1.793 ----- ----- -0.479 ----- -1.950 RESID 16 (S): 3.792 ----- ----- 0.037 ----- 0.312 RESID 17 (G): 2.289 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.567 ----- ----- -0.198 ----- 0.874 RESID 19 (A): 1.225 ----- ----- -0.510 ----- 0.687 RESID 20 (S): -1.147 ----- ----- 0.068 ----- 0.307 RESID 21 (C): 0.715 ----- ----- -1.801 ----- -0.661 RESID 22 (K): -1.053 ----- ----- -1.722 ----- 0.406 RESID 23 (K): 2.075 ----- ----- -0.997 ----- 1.072 RESID 24 (C): 0.100 ----- ----- 0.938 ----- 0.015 RESID 25 (S): 2.143 ----- ----- 0.817 ----- -0.185 RESID 26 (E): -1.876 ----- ----- -1.635 ----- 0.693 RESID 27 (S): 0.549 ----- ----- 0.046 ----- 0.059 RESID 28 (I): 3.058 ----- ----- -0.494 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.187 ----- 0.423 RESID 31 (D): 0.011 ----- ----- 1.101 ----- 0.217 RESID 32 (S): 1.068 ----- ----- 0.074 ----- 0.136 RESID 33 (L): -2.437 ----- ----- 0.370 ----- 0.097 RESID 34 (R): 0.132 ----- ----- -0.586 ----- 0.484 RESID 35 (M): -0.725 ----- ----- -1.377 ----- -0.128 RESID 36 (A): 1.433 ----- ----- -0.758 ----- 0.628 RESID 37 (I): -6.344 ----- ----- 0.222 ----- -0.204 RESID 38 (M): -4.186 ----- ----- -4.452 ----- -0.153 RESID 39 (V): 1.957 ----- ----- -0.726 ----- 0.485 RESID 40 (Q): -1.210 ----- ----- 0.001 ----- 0.028 RESID 42 (P): ----- ----- ----- -1.734 ----- ----- RESID 43 (M): 0.283 ----- ----- -0.511 ----- 0.229 RESID 44 (F): 0.893 ----- ----- -1.132 ----- -0.053 RESID 45 (D): -3.831 ----- ----- -1.862 ----- -0.280 RESID 46 (G): 1.042 ----- ----- -0.433 ----- -0.491 RESID 47 (K): -4.222 ----- ----- -0.857 ----- -0.203 RESID 48 (V): -8.317 ----- ----- -1.870 ----- 0.217 RESID 49 (P): ----- ----- ----- 0.236 ----- ----- RESID 50 (H): 1.229 ----- ----- -1.184 ----- 1.080 RESID 51 (W): -2.944 ----- ----- 0.324 ----- 0.590 RESID 52 (Y): -1.457 ----- ----- -1.331 ----- 0.122 RESID 53 (H): -1.935 ----- ----- 1.446 ----- 0.416 RESID 54 (F): -1.276 ----- ----- 0.978 ----- 0.208 RESID 55 (S): -5.985 ----- ----- -0.465 ----- 0.517 RESID 56 (C): -1.841 ----- ----- 0.513 ----- -1.293 RESID 57 (F): -3.994 ----- ----- -0.803 ----- -0.177 RESID 58 (W): 0.108 ----- ----- -1.726 ----- -1.052 RESID 59 (K): -1.418 ----- ----- -1.146 ----- -0.031 RESID 60 (V): -3.162 ----- ----- -0.737 ----- -0.283 RESID 61 (G): -0.968 ----- ----- 0.708 ----- 0.055 RESID 62 (H): -2.051 ----- ----- -0.520 ----- 0.341 RESID 63 (S): 0.354 ----- ----- 0.032 ----- -0.123 RESID 64 (I): 6.535 ----- ----- -0.457 ----- 0.182 RESID 65 (R): 1.394 ----- ----- -0.562 ----- 0.217 RESID 66 (H): -1.207 ----- ----- -0.796 ----- 1.034 RESID 67 (P): ----- ----- ----- -0.080 ----- ----- RESID 68 (D): -5.555 ----- ----- -1.478 ----- 0.169 RESID 69 (V): 1.275 ----- ----- -1.139 ----- -0.068 RESID 70 (E): -2.874 ----- ----- -0.181 ----- -0.001 RESID 71 (V): -1.888 ----- ----- -0.803 ----- -0.099 RESID 72 (D): 2.776 ----- ----- 0.510 ----- 0.067 RESID 73 (G): -0.555 ----- ----- -1.217 ----- -0.082 RESID 74 (F): -0.618 ----- ----- 0.481 ----- -0.054 RESID 75 (S): -3.528 ----- ----- -0.483 ----- -0.155 RESID 76 (E): -1.132 ----- ----- -0.310 ----- -0.127 RESID 77 (L): -1.690 ----- ----- -0.929 ----- -0.228 RESID 78 (R): -0.736 ----- ----- 0.360 ----- 0.193 RESID 79 (W): -0.165 ----- ----- 0.767 ----- 0.049 RESID 80 (D): -0.346 ----- ----- -0.703 ----- 0.295 RESID 81 (D): -0.961 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.143 ----- ----- 0.447 ----- 0.367 RESID 83 (Q): -3.904 ----- ----- -0.549 ----- -0.091 RESID 84 (K): -1.373 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.055 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.257 ----- ----- 0.064 ----- 0.248 RESID 87 (K): -1.441 ----- ----- -1.219 ----- 0.331 RESID 88 (T): 0.147 ----- ----- 0.237 ----- -0.259 RESID 89 (A): 1.833 ----- ----- -0.065 ----- 0.230 RESID 90 (E): -2.113 ----- ----- -0.695 ----- 0.120 RESID 91 (A): 0.016 ----- ----- -0.769 ----- -0.339 RESID 92 (G): 0.938 ----- ----- 0.733 ----- -0.372 RESID 93 (G): -0.652 ----- ----- -0.109 ----- 0.137 RESID 94 (V): -2.665 ----- ----- -2.070 ----- -0.718 RESID 95 (T): -4.958 ----- ----- -0.356 ----- -0.696 RESID 96 (G): -0.935 ----- ----- 0.130 ----- 0.056 RESID 97 (K): -0.743 ----- ----- -1.310 ----- -0.063 RESID 98 (G): -3.122 ----- ----- -0.293 ----- -0.192 RESID 99 (Q): -1.969 ----- ----- -0.859 ----- 0.355 RESID 100 (D): -3.500 ----- ----- 0.267 ----- -0.152 RESID 101 (G): -0.576 ----- ----- 0.128 ----- -0.052 RESID 102 (I): -2.860 ----- ----- -0.137 ----- -0.031 RESID 103 (G): -2.207 ----- ----- -0.036 ----- -0.211 RESID 104 (S): -3.786 ----- ----- -0.396 ----- 0.015 RESID 105 (K): 1.540 ----- ----- -0.867 ----- -0.133 RESID 106 (A): -0.499 ----- ----- 0.567 ----- 0.023 RESID 107 (E): -4.078 ----- ----- -0.599 ----- -0.409 RESID 108 (K): -1.356 ----- ----- 0.105 ----- -0.019 RESID 109 (T): 3.489 ----- ----- -0.518 ----- 0.468 RESID 110 (L): -0.754 ----- ----- -0.910 ----- 0.928 RESID 111 (G): -1.533 ----- ----- 0.403 ----- -0.172 RESID 112 (D): -3.553 ----- ----- -0.636 ----- 0.475 RESID 113 (F): -2.558 ----- ----- -0.273 ----- -0.307 RESID 114 (A): -0.979 ----- ----- 0.137 ----- -0.425 RESID 115 (A): -4.043 ----- ----- -0.554 ----- 0.077 RESID 116 (E): -6.229 ----- ----- -0.601 ----- 0.348 RESID 117 (Y): -2.834 ----- ----- -0.347 ----- -0.506 RESID 118 (A): -1.748 ----- ----- 0.586 ----- 0.590 RESID 119 (K): -2.286 ----- ----- -0.500 ----- -1.988 RESID 120 (S): 3.883 ----- ----- -0.284 ----- 0.168 RESID 122 (R): -4.594 ----- ----- 0.152 ----- 1.114 RESID 123 (S): 3.775 ----- ----- -0.298 ----- 1.757 RESID 124 (T): 3.658 ----- ----- -0.153 ----- 0.790 RESID 125 (C): -0.073 ----- ----- -1.397 ----- -0.229 RESID 126 (K): 0.789 ----- ----- -1.364 ----- 0.523 RESID 127 (G): 4.140 ----- ----- -0.485 ----- 1.490 RESID 128 (C): 2.055 ----- ----- 0.772 ----- 0.410 RESID 129 (M): -0.148 ----- ----- -0.104 ----- -0.077 RESID 130 (E): -0.917 ----- ----- -1.164 ----- 0.826 RESID 131 (K): -3.277 ----- ----- -0.880 ----- 0.011 RESID 132 (I): -2.450 ----- ----- -0.526 ----- 0.150 RESID 133 (E): 1.744 ----- ----- 1.074 ----- 0.161 RESID 134 (K): -1.218 ----- ----- -0.133 ----- -0.323 RESID 135 (G): -1.334 ----- ----- -0.015 ----- 0.011 RESID 136 (Q): -2.679 ----- ----- -1.711 ----- -0.192 RESID 137 (V): -0.458 ----- ----- 0.484 ----- 0.124 RESID 138 (R): -3.119 ----- ----- -0.988 ----- 0.376 RESID 139 (L): -0.148 ----- ----- -0.722 ----- 0.177 RESID 140 (S): 3.092 ----- ----- -2.720 ----- 0.538 RESID 141 (K): -5.573 ----- ----- 0.586 ----- -0.269 RESID 142 (K): 0.332 ----- ----- -3.379 ----- -0.034 RESID 143 (M): -1.967 ----- ----- 0.886 ----- -0.021 RESID 144 (V): 0.346 ----- ----- 0.822 ----- -0.359 RESID 145 (D): 4.146 ----- ----- -0.872 ----- 1.228 RESID 146 (P): ----- -0.169 ----- -0.358 ----- ----- RESID 147 (E): -1.001 ----- ----- -1.044 ----- 0.041 RESID 148 (K): -1.926 ----- ----- 0.031 ----- 0.403 RESID 149 (P): ----- -0.177 ----- 0.562 ----- ----- RESID 150 (Q): 3.022 ----- ----- -0.486 ----- 1.003 RESID 151 (L): -0.818 ----- ----- -1.441 ----- -0.279 RESID 152 (G): -1.089 ----- ----- -0.513 ----- 0.000 RESID 153 (M): -1.763 ----- ----- -0.421 ----- -0.038 RESID 154 (I): 0.072 ----- ----- -0.526 ----- -0.443 RESID 155 (D): -7.659 ----- ----- 1.236 ----- -0.619 RESID 156 (R): -0.681 ----- ----- -0.343 ----- -0.343 RESID 157 (W): -3.523 ----- ----- 0.330 ----- 0.282 RESID 158 (Y): 0.049 ----- ----- -1.478 ----- 0.658 RESID 159 (H): -0.811 ----- ----- 1.891 ----- 1.263 RESID 160 (P): ----- -0.101 ----- 1.410 ----- ----- RESID 161 (G): -5.461 ----- ----- -0.619 ----- 0.594 RESID 162 (C): 0.581 ----- ----- -0.130 ----- -1.031 RESID 163 (F): 2.815 ----- ----- -0.930 ----- 0.020 RESID 164 (V): -3.722 ----- ----- 0.075 ----- -0.124 RESID 165 (K): -1.245 ----- ----- -0.582 ----- -0.449 RESID 166 (N): -0.065 ----- ----- -0.047 ----- -0.246 RESID 167 (R): -0.939 ----- ----- 0.365 ----- -0.386 RESID 168 (E): -1.013 ----- ----- -0.398 ----- -0.129 RESID 169 (E): 2.843 ----- ----- 0.410 ----- 0.056 RESID 170 (L): -1.080 ----- ----- 0.048 ----- -0.004 RESID 171 (G): 0.604 ----- ----- -0.592 ----- 0.045 RESID 172 (F): 2.445 ----- ----- 1.691 ----- -0.046 RESID 173 (R): 1.543 ----- ----- -0.844 ----- -1.657 RESID 174 (P): ----- -0.330 ----- -0.083 ----- ----- RESID 175 (E): -4.419 ----- ----- -0.012 ----- 0.490 RESID 176 (Y): 2.858 ----- ----- -5.772 ----- 0.441 RESID 177 (S): -4.252 ----- ----- -0.638 ----- -1.499 RESID 178 (A): -2.441 ----- ----- -1.399 ----- -0.090 RESID 179 (S): -4.717 ----- ----- -0.876 ----- -0.768 RESID 180 (Q): -0.784 ----- ----- 0.332 ----- 0.284 RESID 181 (L): -1.925 ----- ----- -0.103 ----- 0.175 RESID 182 (K): 3.404 ----- ----- 0.599 ----- 0.403 RESID 183 (G): -0.996 ----- ----- -0.482 ----- 0.223 RESID 184 (F): -0.473 ----- ----- -0.373 ----- -0.017 RESID 185 (S): -6.897 ----- ----- -0.832 ----- -0.446 RESID 186 (L): -1.147 ----- ----- 0.257 ----- 0.015 RESID 187 (L): -1.284 ----- ----- 0.374 ----- -0.149 RESID 188 (A): -1.807 ----- ----- -0.398 ----- 0.354 RESID 189 (T): 1.146 ----- ----- -0.270 ----- 0.315 RESID 190 (E): -1.769 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.699 ----- ----- -0.297 ----- -0.636 RESID 192 (K): 0.829 ----- ----- 0.379 ----- 0.343 RESID 193 (E): -3.886 ----- ----- -0.862 ----- 0.075 RESID 194 (A): -0.707 ----- ----- -0.315 ----- -0.072 RESID 195 (L): -0.844 ----- ----- -0.588 ----- 0.359 RESID 196 (K): -0.339 ----- ----- -0.146 ----- 0.264 RESID 197 (K): -3.679 ----- ----- -0.923 ----- -0.509 RESID 198 (Q): -1.346 ----- ----- 0.027 ----- -0.376 RESID 199 (L): -4.574 ----- ----- -0.731 ----- -0.261 RESID 200 (P): ----- ----- ----- -1.068 ----- ----- RESID 201 (G): 0.437 ----- ----- -1.815 ----- -0.289 RESID 202 (V): -5.418 ----- ----- -0.536 ----- 0.057 RESID 203 (K): 0.717 ----- ----- -1.113 ----- 0.520 RESID 204 (S): 2.296 ----- ----- -2.227 ----- -0.138 RESID 205 (E): 5.305 ----- ----- 1.363 ----- 0.671 RESID 206 (G): 1.499 ----- ----- -0.495 ----- -0.294 RESID 207 (K): -0.978 ----- ----- 0.549 ----- -0.199 RESID 208 (R): 3.740 ----- ----- -1.706 ----- -0.118 RESID 209 (K): 4.467 ----- ----- 0.843 ----- 0.550 RESID 210 (G): 1.343 ----- ----- -0.120 ----- 0.131 RESID 211 (D): -0.903 ----- ----- 0.196 ----- -0.172 RESID 212 (E): -2.021 ----- ----- 0.628 ----- -0.178 RESID 213 (V): -2.203 ----- ----- -1.443 ----- -0.282 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 199 Average Difference: 0.899 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 4 Average Difference: 0.194 +/- 0.097 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: 1.015 ppm Count: 209 Average Difference: 0.405 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 199 Average Difference: -0.042 +/- 0.523 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.462 -1.413 RESID 4 (S): N 117.200 117.200 114.523 2.677 RESID 4 (S): CA 58.033 58.033 58.447 -0.414 RESID 4 (S): H 8.517 8.517 8.140 0.377 RESID 5 (S): N 117.200 117.200 115.962 1.238 RESID 5 (S): CA 57.862 57.862 57.671 0.191 RESID 5 (S): H 8.360 8.360 7.947 0.413 RESID 6 (D): N 122.367 122.367 119.063 3.304 RESID 6 (D): CA 53.834 53.834 54.015 -0.181 RESID 6 (D): H 8.319 8.319 8.420 -0.101 RESID 7 (K): N 120.499 120.499 121.064 -0.565 RESID 7 (K): CA 55.812 55.812 56.686 -0.874 RESID 7 (K): H 8.147 8.147 7.707 0.440 RESID 8 (L): N 123.053 123.053 121.291 1.762 RESID 8 (L): CA 55.461 55.461 54.408 1.053 RESID 8 (L): H 8.763 8.763 8.537 0.226 RESID 9 (Y): N 110.539 110.539 116.732 -6.193 RESID 9 (Y): CA 53.925 53.925 56.420 -2.495 RESID 9 (Y): H 6.704 6.704 7.444 -0.740 RESID 10 (R): N 120.781 120.781 120.504 0.277 RESID 10 (R): CA 54.084 54.084 54.766 -0.682 RESID 10 (R): H 8.290 8.290 8.824 -0.534 RESID 11 (V): N 122.794 122.794 124.649 -1.855 RESID 11 (V): CA 58.094 58.094 59.644 -1.550 RESID 11 (V): H 8.878 8.878 8.775 0.103 RESID 12 (E): N 119.267 119.267 124.209 -4.942 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.371 0.024 RESID 13 (Y): N 118.383 118.383 120.276 -1.893 RESID 13 (Y): CA 56.812 56.812 57.451 -0.639 RESID 13 (Y): H 7.798 7.798 8.354 -0.556 RESID 14 (A): N 125.582 125.582 127.361 -1.779 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.663 -0.477 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 108.996 3.798 RESID 16 (S): CA 56.576 56.576 56.535 0.041 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.668 2.310 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.277 -0.097 RESID 18 (R): H 8.473 8.473 7.561 0.912 RESID 19 (A): N 123.894 123.894 122.942 0.952 RESID 19 (A): CA 51.704 51.704 52.221 -0.517 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.979 -1.287 RESID 20 (S): CA 56.681 56.681 56.596 0.085 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.210 0.063 RESID 21 (C): CA 57.694 57.694 59.477 -1.783 RESID 21 (C): H 8.043 8.043 8.724 -0.681 RESID 22 (K): N 128.187 128.187 129.220 -1.033 RESID 22 (K): CA 55.880 55.880 57.584 -1.704 RESID 22 (K): H 8.556 8.556 8.145 0.411 RESID 23 (K): N 121.212 121.212 119.135 2.077 RESID 23 (K): CA 57.076 57.076 58.051 -0.975 RESID 23 (K): H 8.954 8.954 7.878 1.076 RESID 24 (C): N 116.990 116.990 116.901 0.089 RESID 24 (C): CA 58.788 58.788 57.849 0.939 RESID 24 (C): H 8.159 8.159 8.142 0.017 RESID 25 (S): N 116.069 116.069 113.942 2.127 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.261 -0.182 RESID 26 (E): N 120.600 120.600 122.484 -1.884 RESID 26 (E): CA 55.136 55.136 56.773 -1.637 RESID 26 (E): H 8.249 8.249 7.559 0.690 RESID 27 (S): N 116.320 116.320 115.795 0.525 RESID 27 (S): CA 58.834 58.834 58.780 0.054 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.542 3.053 RESID 28 (I): CA 58.173 58.173 58.663 -0.490 RESID 28 (I): H 8.420 8.420 9.044 -0.624 RESID 29 (P): CA 62.579 62.579 62.185 0.394 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.399 -0.190 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.015 0.005 RESID 31 (D): CA 57.374 57.374 56.274 1.100 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.659 1.087 RESID 32 (S): CA 58.427 58.427 58.341 0.086 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.715 0.093 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.080 -0.585 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.347 -0.740 RESID 35 (M): CA 53.003 53.003 54.386 -1.383 RESID 35 (M): H 8.521 8.521 8.655 -0.134 RESID 36 (A): N 123.494 123.494 122.075 1.419 RESID 36 (A): CA 49.299 49.299 50.078 -0.779 RESID 36 (A): H 9.440 9.440 8.812 0.628 RESID 37 (I): N 116.136 116.136 122.534 -6.398 RESID 37 (I): CA 59.805 59.805 59.654 0.151 RESID 37 (I): H 7.849 7.849 8.122 -0.273 RESID 38 (M): N 125.094 125.094 129.391 -4.297 RESID 38 (M): CA 52.292 52.292 56.352 -4.060 RESID 38 (M): H 8.242 8.242 8.578 -0.336 RESID 39 (V): N 121.400 121.400 121.822 -0.422 RESID 39 (V): CA 59.383 59.383 61.572 -2.188 RESID 39 (V): H 8.523 8.523 7.602 0.921 RESID 40 (Q): N 123.935 123.935 125.764 -1.829 RESID 40 (Q): CA 55.578 55.578 56.207 -0.629 RESID 40 (Q): H 8.402 8.402 8.543 -0.141 RESID 42 (P): CA 62.881 62.881 63.911 -1.030 RESID 43 (M): N 116.094 116.094 116.953 -0.859 RESID 43 (M): CA 55.596 55.596 55.728 -0.132 RESID 43 (M): H 8.014 8.014 7.944 0.070 RESID 44 (F): N 115.285 115.285 114.269 1.016 RESID 44 (F): CA 54.826 54.826 55.877 -1.052 RESID 44 (F): H 7.038 7.038 7.013 0.025 RESID 45 (D): N 118.794 118.794 122.738 -3.944 RESID 45 (D): CA 53.162 53.162 55.405 -2.243 RESID 45 (D): H 8.373 8.373 8.654 -0.281 RESID 46 (G): N 110.990 110.990 110.384 0.606 RESID 46 (G): CA 44.234 44.234 44.668 -0.434 RESID 46 (G): H 7.382 7.382 7.980 -0.598 RESID 47 (K): N 116.894 116.894 121.587 -4.693 RESID 47 (K): CA 54.030 54.030 54.575 -0.545 RESID 47 (K): H 8.049 8.049 8.282 -0.233 RESID 48 (V): N 116.436 116.436 124.163 -7.727 RESID 48 (V): CA 56.703 56.703 59.103 -2.400 RESID 48 (V): H 8.920 8.920 8.693 0.227 RESID 49 (P): CA 61.596 61.596 61.434 0.162 RESID 50 (H): N 124.294 124.294 123.117 1.177 RESID 50 (H): CA 53.907 53.907 55.112 -1.205 RESID 50 (H): H 8.678 8.678 7.616 1.062 RESID 51 (W): N 121.479 121.479 124.406 -2.927 RESID 51 (W): CA 57.129 57.129 56.808 0.321 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.646 -1.483 RESID 52 (Y): CA 56.066 56.066 57.396 -1.330 RESID 52 (Y): H 9.313 9.313 9.207 0.106 RESID 53 (H): N 118.763 118.763 120.697 -1.934 RESID 53 (H): CA 59.604 59.604 58.180 1.424 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.330 -1.292 RESID 54 (F): CA 63.458 63.458 62.488 0.970 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.908 -5.930 RESID 55 (S): CA 61.219 61.219 61.517 -0.298 RESID 55 (S): H 9.170 9.170 8.654 0.516 RESID 56 (C): N 119.739 119.739 121.584 -1.845 RESID 56 (C): CA 62.790 62.790 62.290 0.500 RESID 56 (C): H 7.016 7.016 8.314 -1.298 RESID 57 (F): N 117.761 117.761 121.684 -3.923 RESID 57 (F): CA 60.929 60.929 61.598 -0.669 RESID 57 (F): H 8.017 8.017 8.169 -0.152 RESID 58 (W): N 114.702 114.702 114.239 0.463 RESID 58 (W): CA 56.453 56.453 58.108 -1.655 RESID 58 (W): H 6.496 6.496 7.514 -1.018 RESID 59 (K): N 117.393 117.393 118.218 -0.825 RESID 59 (K): CA 56.514 56.514 57.700 -1.186 RESID 59 (K): H 7.539 7.539 7.582 -0.043 RESID 60 (V): N 114.682 114.682 117.719 -3.037 RESID 60 (V): CA 62.105 62.105 62.709 -0.604 RESID 60 (V): H 7.072 7.072 7.378 -0.306 RESID 61 (G): N 105.827 105.827 106.129 -0.302 RESID 61 (G): CA 45.394 45.394 44.507 0.887 RESID 61 (G): H 7.428 7.428 7.409 0.019 RESID 62 (H): N 119.294 119.294 119.223 0.071 RESID 62 (H): CA 55.540 55.540 56.148 -0.608 RESID 62 (H): H 7.560 7.560 7.311 0.249 RESID 63 (S): N 116.800 116.800 117.721 -0.921 RESID 63 (S): CA 57.052 57.052 57.553 -0.501 RESID 63 (S): H 8.374 8.374 8.664 -0.290 RESID 64 (I): N 125.724 125.724 121.838 3.886 RESID 64 (I): CA 60.192 60.192 60.622 -0.430 RESID 64 (I): H 8.765 8.765 8.767 -0.002 RESID 65 (R): N 126.352 126.352 127.516 -1.164 RESID 65 (R): CA 56.787 56.787 57.057 -0.270 RESID 65 (R): H 8.989 8.989 8.853 0.136 RESID 66 (H): N 115.852 115.852 116.887 -1.035 RESID 66 (H): CA 51.801 51.801 52.525 -0.724 RESID 66 (H): H 8.828 8.828 7.892 0.936 RESID 67 (P): CA 65.218 65.218 65.291 -0.073 RESID 68 (D): N 110.757 110.757 116.583 -5.826 RESID 68 (D): CA 54.924 54.924 56.492 -1.568 RESID 68 (D): H 8.534 8.534 8.334 0.200 RESID 69 (V): N 114.622 114.622 113.392 1.230 RESID 69 (V): CA 62.228 62.228 63.755 -1.526 RESID 69 (V): H 7.165 7.165 7.171 -0.006 RESID 70 (E): N 115.759 115.759 118.372 -2.613 RESID 70 (E): CA 57.436 57.436 57.532 -0.096 RESID 70 (E): H 7.841 7.841 7.821 0.020 RESID 71 (V): N 117.015 117.015 118.864 -1.849 RESID 71 (V): CA 60.245 60.245 61.052 -0.807 RESID 71 (V): H 7.807 7.807 7.901 -0.094 RESID 72 (D): N 131.432 131.432 128.631 2.801 RESID 72 (D): CA 55.707 55.707 55.182 0.525 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.472 -0.526 RESID 73 (G): CA 44.920 44.920 46.153 -1.233 RESID 73 (G): H 8.675 8.675 8.762 -0.087 RESID 74 (F): N 122.533 122.533 123.125 -0.592 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.724 -3.570 RESID 75 (S): CA 60.174 60.174 60.668 -0.494 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.306 -0.319 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.913 -1.678 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.657 0.357 RESID 78 (R): H 8.618 8.618 8.413 0.205 RESID 79 (W): N 124.564 124.564 124.736 -0.172 RESID 79 (W): CA 61.693 61.693 60.919 0.774 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.822 -0.337 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.686 -0.961 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.126 2.150 RESID 82 (Q): CA 59.376 59.376 58.929 0.446 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.648 -3.905 RESID 83 (Q): CA 57.550 57.550 58.100 -0.550 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.428 -1.376 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.995 2.058 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.175 0.285 RESID 86 (K): N 118.221 118.221 120.486 -2.265 RESID 86 (K): CA 60.312 60.312 60.246 0.066 RESID 86 (K): H 8.280 8.280 8.033 0.247 RESID 87 (K): N 117.522 117.522 119.018 -1.496 RESID 87 (K): CA 58.507 58.507 59.699 -1.192 RESID 87 (K): H 8.643 8.643 8.306 0.337 RESID 88 (T): N 116.017 116.017 115.933 0.084 RESID 88 (T): CA 66.081 66.081 66.400 -0.319 RESID 88 (T): H 7.837 7.837 8.137 -0.300 RESID 89 (A): N 123.210 123.210 121.768 1.442 RESID 89 (A): CA 54.197 54.197 54.500 -0.303 RESID 89 (A): H 7.830 7.830 7.603 0.227 RESID 90 (E): N 116.765 116.765 118.739 -1.974 RESID 90 (E): CA 57.866 57.866 57.902 -0.036 RESID 90 (E): H 7.712 7.712 7.417 0.295 RESID 91 (A): N 120.568 120.568 122.046 -1.478 RESID 91 (A): CA 52.512 52.512 52.648 -0.136 RESID 91 (A): H 7.473 7.473 7.731 -0.258 RESID 92 (G): N 106.372 106.372 110.491 -4.119 RESID 92 (G): CA 45.200 45.200 45.534 -0.334 RESID 92 (G): H 7.896 7.896 8.495 -0.599 RESID 93 (G): N 106.355 106.355 114.087 -7.732 RESID 93 (G): CA 44.404 44.404 44.813 -0.409 RESID 93 (G): H 7.772 7.772 8.125 -0.353 RESID 94 (V): N 118.147 118.147 119.331 -1.184 RESID 94 (V): CA 61.921 61.921 62.019 -0.098 RESID 94 (V): H 7.838 7.838 8.411 -0.573 RESID 95 (T): N 116.905 116.905 117.631 -0.726 RESID 95 (T): CA 61.544 61.544 62.029 -0.485 RESID 95 (T): H 8.147 8.147 8.000 0.147 RESID 96 (G): N 110.815 110.815 110.332 0.483 RESID 96 (G): CA 44.858 44.858 45.784 -0.926 RESID 96 (G): H 8.318 8.318 8.427 -0.109 RESID 97 (K): N 120.781 120.781 120.585 0.196 RESID 97 (K): CA 55.966 55.966 55.724 0.242 RESID 97 (K): H 8.245 8.245 8.131 0.114 RESID 98 (G): N 109.911 109.911 109.309 0.602 RESID 98 (G): CA 45.016 45.016 45.331 -0.315 RESID 98 (G): H 8.485 8.485 8.628 -0.143 RESID 99 (Q): N 119.745 119.745 118.424 1.321 RESID 99 (Q): CA 55.478 55.478 55.421 0.057 RESID 99 (Q): H 8.291 8.291 7.959 0.332 RESID 100 (D): N 120.767 120.767 119.804 0.963 RESID 100 (D): CA 54.258 54.258 53.437 0.821 RESID 100 (D): H 8.372 8.372 8.330 0.042 RESID 101 (G): N 108.642 108.642 108.336 0.306 RESID 101 (G): CA 45.087 45.087 44.505 0.582 RESID 101 (G): H 8.273 8.273 8.267 0.006 RESID 102 (I): N 119.653 119.653 122.613 -2.960 RESID 102 (I): CA 61.114 61.114 61.592 -0.478 RESID 102 (I): H 7.990 7.990 8.542 -0.552 RESID 103 (G): N 112.288 112.288 109.595 2.693 RESID 103 (G): CA 44.990 44.990 44.992 -0.002 RESID 103 (G): H 8.517 8.517 8.275 0.242 RESID 104 (S): N 115.552 115.552 117.661 -2.109 RESID 104 (S): CA 58.120 58.120 57.866 0.254 RESID 104 (S): H 8.163 8.163 8.067 0.096 RESID 105 (K): N 122.601 122.601 121.574 1.027 RESID 105 (K): CA 56.058 56.058 55.958 0.100 RESID 105 (K): H 8.337 8.337 8.425 -0.088 RESID 106 (A): N 124.219 124.219 122.891 1.328 RESID 106 (A): CA 52.213 52.213 52.007 0.206 RESID 106 (A): H 8.153 8.153 8.433 -0.280 RESID 107 (E): N 119.472 119.472 116.919 2.553 RESID 107 (E): CA 55.794 55.794 55.896 -0.102 RESID 107 (E): H 8.239 8.239 8.377 -0.138 RESID 108 (K): N 123.677 123.677 123.530 0.147 RESID 108 (K): CA 56.383 56.383 57.237 -0.854 RESID 108 (K): H 8.605 8.605 8.611 -0.006 RESID 109 (T): N 115.958 115.958 119.542 -3.584 RESID 109 (T): CA 62.041 62.041 61.667 0.374 RESID 109 (T): H 8.021 8.021 8.271 -0.250 RESID 110 (L): N 127.056 127.056 125.959 1.097 RESID 110 (L): CA 54.258 54.258 54.658 -0.401 RESID 110 (L): H 8.920 8.920 8.576 0.344 RESID 111 (G): N 106.863 106.863 107.614 -0.751 RESID 111 (G): CA 45.622 45.622 45.046 0.576 RESID 111 (G): H 8.418 8.418 8.558 -0.140 RESID 112 (D): N 115.365 115.365 118.558 -3.193 RESID 112 (D): CA 53.565 53.565 54.183 -0.618 RESID 112 (D): H 8.680 8.680 8.095 0.585 RESID 113 (F): N 115.749 115.749 118.672 -2.923 RESID 113 (F): CA 56.112 56.112 56.393 -0.281 RESID 113 (F): H 7.232 7.232 7.675 -0.443 RESID 114 (A): N 123.603 123.603 124.750 -1.147 RESID 114 (A): CA 50.537 50.537 50.368 0.169 RESID 114 (A): H 8.392 8.392 8.810 -0.418 RESID 115 (A): N 118.473 118.473 122.492 -4.019 RESID 115 (A): CA 50.203 50.203 50.756 -0.553 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.062 -6.215 RESID 116 (E): CA 54.311 54.311 54.913 -0.602 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.135 -2.836 RESID 117 (Y): CA 57.752 57.752 58.109 -0.357 RESID 117 (Y): H 7.921 7.921 8.425 -0.504 RESID 118 (A): N 124.586 124.586 126.356 -1.770 RESID 118 (A): CA 53.372 53.372 52.791 0.581 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.130 -2.278 RESID 119 (K): CA 58.120 58.120 58.612 -0.492 RESID 119 (K): H 6.659 6.659 8.650 -1.991 RESID 120 (S): N 112.350 112.350 108.480 3.870 RESID 120 (S): CA 56.997 56.997 57.279 -0.282 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.587 -4.593 RESID 122 (R): CA 56.532 56.532 56.391 0.142 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.209 3.785 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.734 3.660 RESID 124 (T): CA 61.652 61.652 61.810 -0.158 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.572 -0.070 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.563 -0.231 RESID 126 (K): N 128.394 128.394 127.600 0.794 RESID 126 (K): CA 55.136 55.136 56.478 -1.342 RESID 126 (K): H 8.638 8.638 8.003 0.635 RESID 127 (G): N 111.594 111.594 107.444 4.150 RESID 127 (G): CA 45.534 45.534 46.022 -0.488 RESID 127 (G): H 9.154 9.154 7.671 1.483 RESID 128 (C): N 119.591 119.591 117.539 2.052 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.695 0.408 RESID 129 (M): N 117.296 117.296 117.438 -0.142 RESID 129 (M): CA 56.505 56.505 56.603 -0.098 RESID 129 (M): H 8.163 8.163 8.243 -0.080 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.707 -1.173 RESID 130 (E): H 8.310 8.310 7.487 0.823 RESID 131 (K): N 119.472 119.472 122.760 -3.288 RESID 131 (K): CA 56.014 56.014 56.883 -0.869 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.683 -2.442 RESID 132 (I): CA 60.376 60.376 60.907 -0.532 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.179 1.751 RESID 133 (E): CA 56.198 56.198 55.111 1.087 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.434 -1.223 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.036 -1.333 RESID 135 (G): CA 44.779 44.779 44.797 -0.018 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.876 -2.677 RESID 136 (Q): CA 54.504 54.504 56.214 -1.710 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.093 -0.457 RESID 137 (V): CA 64.089 64.089 63.602 0.487 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.581 -3.111 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.545 0.378 RESID 139 (L): N 121.615 121.615 121.771 -0.156 RESID 139 (L): CA 52.424 52.424 53.147 -0.723 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.630 3.136 RESID 140 (S): CA 54.504 54.504 57.201 -2.697 RESID 140 (S): H 9.278 9.278 8.740 0.538 RESID 141 (K): N 118.714 118.714 123.588 -4.874 RESID 141 (K): CA 54.680 54.680 54.187 0.493 RESID 141 (K): H 7.840 7.840 8.223 -0.383 RESID 142 (K): N 126.494 126.494 127.693 -1.199 RESID 142 (K): CA 54.522 54.522 57.539 -3.017 RESID 142 (K): H 8.063 8.063 8.453 -0.390 RESID 143 (M): N 119.894 119.894 123.357 -3.463 RESID 143 (M): CA 54.675 54.675 54.413 0.262 RESID 143 (M): H 8.804 8.804 8.580 0.224 RESID 144 (V): N 122.028 122.028 120.167 1.861 RESID 144 (V): CA 61.645 61.645 59.531 2.115 RESID 144 (V): H 8.193 8.193 8.424 -0.231 RESID 145 (D): N 131.694 131.694 127.206 4.488 RESID 145 (D): CA 50.326 50.326 51.799 -1.473 RESID 145 (D): H 9.811 9.811 8.511 1.300 RESID 146 (P): HA 4.108 4.108 4.255 -0.147 RESID 146 (P): CA 64.107 64.107 64.200 -0.093 RESID 147 (E): N 115.294 115.294 116.690 -1.396 RESID 147 (E): CA 56.541 56.541 57.157 -0.616 RESID 147 (E): H 8.320 8.320 8.323 -0.003 RESID 148 (K): N 117.929 117.929 119.137 -1.208 RESID 148 (K): CA 53.097 53.097 53.655 -0.558 RESID 148 (K): H 7.660 7.660 7.305 0.355 RESID 149 (P): HA 4.233 4.233 4.358 -0.125 RESID 149 (P): CA 64.886 64.886 64.679 0.207 RESID 150 (Q): N 119.531 119.531 115.319 4.212 RESID 150 (Q): CA 56.883 56.883 57.855 -0.972 RESID 150 (Q): H 9.378 9.378 8.378 1.000 RESID 151 (L): N 117.441 117.441 118.241 -0.800 RESID 151 (L): CA 54.333 54.333 55.473 -1.140 RESID 151 (L): H 7.142 7.142 7.441 -0.299 RESID 152 (G): N 103.991 103.991 105.689 -1.698 RESID 152 (G): CA 44.272 44.272 44.783 -0.511 RESID 152 (G): H 7.441 7.441 7.454 -0.013 RESID 153 (M): N 120.094 120.094 120.958 -0.864 RESID 153 (M): CA 55.456 55.456 56.121 -0.665 RESID 153 (M): H 8.224 8.224 8.255 -0.031 RESID 154 (I): N 121.419 121.419 125.444 -4.025 RESID 154 (I): CA 58.867 58.867 59.166 -0.298 RESID 154 (I): H 8.168 8.168 8.686 -0.518 RESID 155 (D): N 118.739 118.739 128.181 -9.442 RESID 155 (D): CA 55.803 55.803 54.495 1.308 RESID 155 (D): H 7.966 7.966 8.580 -0.614 RESID 156 (R): N 123.603 123.603 124.302 -0.699 RESID 156 (R): CA 54.689 54.689 55.026 -0.337 RESID 156 (R): H 7.803 7.803 8.154 -0.351 RESID 157 (W): N 122.394 122.394 125.902 -3.508 RESID 157 (W): CA 56.769 56.769 56.450 0.319 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.343 0.057 RESID 158 (Y): CA 56.389 56.389 57.860 -1.471 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.393 -0.790 RESID 159 (H): CA 57.330 57.330 55.478 1.852 RESID 159 (H): H 9.511 9.511 8.251 1.260 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.738 -5.463 RESID 161 (G): CA 46.543 46.543 47.172 -0.629 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.646 0.561 RESID 162 (C): CA 62.166 62.166 62.305 -0.139 RESID 162 (C): H 7.172 7.172 8.206 -1.034 RESID 163 (F): N 123.835 123.835 121.012 2.823 RESID 163 (F): CA 60.820 60.820 61.742 -0.922 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.583 -3.725 RESID 164 (V): CA 66.673 66.673 66.598 0.075 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.709 -1.236 RESID 165 (K): CA 58.727 58.727 59.307 -0.580 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.731 -0.082 RESID 166 (N): CA 52.635 52.635 52.671 -0.036 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.089 -0.944 RESID 167 (R): CA 60.481 60.481 60.123 0.358 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.516 -1.007 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.133 2.606 RESID 169 (E): CA 58.892 58.892 58.382 0.510 RESID 169 (E): H 8.395 8.395 8.485 -0.090 RESID 170 (L): N 115.955 115.955 116.415 -0.460 RESID 170 (L): CA 54.925 54.925 54.709 0.216 RESID 170 (L): H 7.761 7.761 7.677 0.084 RESID 171 (G): N 106.618 106.618 106.398 0.220 RESID 171 (G): CA 45.188 45.188 45.524 -0.336 RESID 171 (G): H 7.734 7.734 7.717 0.017 RESID 172 (F): N 123.738 123.738 121.315 2.423 RESID 172 (F): CA 57.734 57.734 56.049 1.685 RESID 172 (F): H 8.125 8.125 8.186 -0.061 RESID 173 (R): N 126.794 126.794 125.248 1.546 RESID 173 (R): CA 55.154 55.154 56.001 -0.847 RESID 173 (R): H 5.925 5.925 7.590 -1.665 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.251 -0.088 RESID 175 (E): N 112.619 112.619 117.031 -4.412 RESID 175 (E): CA 56.944 56.944 56.948 -0.004 RESID 175 (E): H 8.966 8.966 8.471 0.495 RESID 176 (Y): N 122.386 122.386 119.453 2.933 RESID 176 (Y): CA 52.993 52.993 58.797 -5.804 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.556 -4.304 RESID 177 (S): CA 55.415 55.415 56.050 -0.635 RESID 177 (S): H 8.126 8.126 9.624 -1.498 RESID 178 (A): N 121.897 121.897 124.332 -2.435 RESID 178 (A): CA 53.959 53.959 55.350 -1.391 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.396 -5.033 RESID 179 (S): CA 58.892 58.892 59.801 -0.909 RESID 179 (S): H 7.450 7.450 8.236 -0.786 RESID 180 (Q): N 118.340 118.340 119.433 -1.093 RESID 180 (Q): CA 55.953 55.953 55.719 0.234 RESID 180 (Q): H 7.598 7.598 7.271 0.327 RESID 181 (L): N 119.508 119.508 121.380 -1.872 RESID 181 (L): CA 55.136 55.136 55.194 -0.058 RESID 181 (L): H 7.652 7.652 7.491 0.161 RESID 182 (K): N 128.519 128.519 124.831 3.688 RESID 182 (K): CA 58.640 58.640 58.235 0.405 RESID 182 (K): H 9.088 9.088 8.770 0.318 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.335 -0.433 RESID 183 (G): H 8.929 8.929 8.678 0.251 RESID 184 (F): N 122.827 122.827 123.295 -0.468 RESID 184 (F): CA 61.614 61.614 62.003 -0.389 RESID 184 (F): H 8.162 8.162 8.185 -0.023 RESID 185 (S): N 107.653 107.653 114.640 -6.987 RESID 185 (S): CA 60.578 60.578 61.429 -0.851 RESID 185 (S): H 8.495 8.495 8.968 -0.473 RESID 186 (L): N 119.838 119.838 120.985 -1.147 RESID 186 (L): CA 54.698 54.698 54.449 0.249 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.069 -1.270 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.477 -0.245 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.142 -0.394 RESID 188 (A): H 8.753 8.753 8.393 0.360 RESID 189 (T): N 118.939 118.939 117.781 1.158 RESID 189 (T): CA 67.109 67.109 67.376 -0.267 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.262 -1.777 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.281 -0.700 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.672 -3.872 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.315 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.259 -0.340 RESID 196 (K): CA 59.454 59.454 59.610 -0.156 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.990 -3.692 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.176 -1.350 RESID 198 (Q): CA 57.281 57.281 57.251 0.030 RESID 198 (Q): H 7.315 7.315 7.690 -0.375 RESID 199 (L): N 117.828 117.828 122.480 -4.652 RESID 199 (L): CA 51.380 51.380 52.096 -0.716 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 64.689 -1.162 RESID 201 (G): N 108.409 108.409 108.648 -0.239 RESID 201 (G): CA 44.297 44.297 45.855 -1.558 RESID 201 (G): H 8.370 8.370 8.570 -0.200 RESID 202 (V): N 120.044 120.044 119.761 0.283 RESID 202 (V): CA 61.298 61.298 60.319 0.979 RESID 202 (V): H 8.050 8.050 7.847 0.203 RESID 203 (K): N 124.891 124.891 123.163 1.728 RESID 203 (K): CA 55.636 55.636 57.067 -1.431 RESID 203 (K): H 8.350 8.350 8.383 -0.033 RESID 204 (S): N 117.895 117.895 119.957 -2.062 RESID 204 (S): CA 57.849 57.849 58.283 -0.435 RESID 204 (S): H 8.375 8.375 8.303 0.072 RESID 205 (E): N 123.136 123.136 124.762 -1.626 RESID 205 (E): CA 56.237 56.237 56.198 0.039 RESID 205 (E): H 8.516 8.516 8.570 -0.054 RESID 206 (G): N 109.546 109.546 108.898 0.648 RESID 206 (G): CA 44.867 44.867 44.854 0.013 RESID 206 (G): H 8.378 8.378 7.755 0.623 RESID 207 (K): N 120.795 120.795 121.269 -0.474 RESID 207 (K): CA 55.675 55.675 56.029 -0.354 RESID 207 (K): H 8.120 8.120 8.204 -0.084 RESID 208 (R): N 122.719 122.719 123.857 -1.138 RESID 208 (R): CA 55.610 55.610 56.243 -0.633 RESID 208 (R): H 8.403 8.403 8.531 -0.128 RESID 209 (K): N 122.771 122.771 122.944 -0.173 RESID 209 (K): CA 56.294 56.294 56.024 0.270 RESID 209 (K): H 8.344 8.344 8.273 0.071 RESID 210 (G): N 110.488 110.488 107.500 2.988 RESID 210 (G): CA 45.060 45.060 45.881 -0.821 RESID 210 (G): H 8.587 8.587 8.665 -0.078 RESID 211 (D): N 120.011 120.011 122.396 -2.385 RESID 211 (D): CA 53.933 53.933 54.884 -0.951 RESID 211 (D): H 8.192 8.192 8.425 -0.233 RESID 212 (E): N 120.328 120.328 119.971 0.357 RESID 212 (E): CA 56.435 56.435 57.417 -0.982 RESID 212 (E): H 8.386 8.386 8.159 0.227 RESID 213 (V): N 119.504 119.504 126.194 -6.690 RESID 213 (V): CA 61.539 61.539 62.242 -0.703 RESID 213 (V): H 8.070 8.070 8.164 -0.094 N HA C CA CB H RESID 4 (S): 2.677 ----- ----- -0.414 ----- 0.377 RESID 5 (S): 1.238 ----- ----- 0.191 ----- 0.413 RESID 6 (D): 3.304 ----- ----- -0.181 ----- -0.101 RESID 7 (K): -0.565 ----- ----- -0.874 ----- 0.440 RESID 8 (L): 1.762 ----- ----- 1.053 ----- 0.226 RESID 9 (Y): -6.193 ----- ----- -2.495 ----- -0.740 RESID 10 (R): 0.277 ----- ----- -0.682 ----- -0.534 RESID 11 (V): -1.855 ----- ----- -1.550 ----- 0.103 RESID 12 (E): -4.942 ----- ----- -0.518 ----- 0.024 RESID 13 (Y): -1.893 ----- ----- -0.639 ----- -0.556 RESID 14 (A): -1.779 ----- ----- 0.868 ----- 0.643 RESID 15 (K): -1.792 ----- ----- -0.477 ----- -1.952 RESID 16 (S): 3.798 ----- ----- 0.041 ----- 0.312 RESID 17 (G): 2.310 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.664 ----- ----- -0.097 ----- 0.912 RESID 19 (A): 0.952 ----- ----- -0.517 ----- 0.704 RESID 20 (S): -1.287 ----- ----- 0.085 ----- 0.288 RESID 21 (C): 0.063 ----- ----- -1.783 ----- -0.681 RESID 22 (K): -1.033 ----- ----- -1.704 ----- 0.411 RESID 23 (K): 2.077 ----- ----- -0.975 ----- 1.076 RESID 24 (C): 0.089 ----- ----- 0.939 ----- 0.017 RESID 25 (S): 2.127 ----- ----- 0.819 ----- -0.182 RESID 26 (E): -1.884 ----- ----- -1.637 ----- 0.690 RESID 27 (S): 0.525 ----- ----- 0.054 ----- 0.059 RESID 28 (I): 3.053 ----- ----- -0.490 ----- -0.624 RESID 29 (P): ----- ----- ----- 0.394 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.190 ----- 0.425 RESID 31 (D): 0.005 ----- ----- 1.100 ----- 0.214 RESID 32 (S): 1.087 ----- ----- 0.086 ----- 0.135 RESID 33 (L): -2.439 ----- ----- 0.371 ----- 0.093 RESID 34 (R): 0.118 ----- ----- -0.585 ----- 0.483 RESID 35 (M): -0.740 ----- ----- -1.383 ----- -0.134 RESID 36 (A): 1.419 ----- ----- -0.779 ----- 0.628 RESID 37 (I): -6.398 ----- ----- 0.151 ----- -0.273 RESID 38 (M): -4.297 ----- ----- -4.060 ----- -0.336 RESID 39 (V): -0.422 ----- ----- -2.188 ----- 0.921 RESID 40 (Q): -1.829 ----- ----- -0.629 ----- -0.141 RESID 42 (P): ----- ----- ----- -1.030 ----- ----- RESID 43 (M): -0.859 ----- ----- -0.132 ----- 0.070 RESID 44 (F): 1.016 ----- ----- -1.052 ----- 0.025 RESID 45 (D): -3.944 ----- ----- -2.243 ----- -0.281 RESID 46 (G): 0.606 ----- ----- -0.434 ----- -0.598 RESID 47 (K): -4.693 ----- ----- -0.545 ----- -0.233 RESID 48 (V): -7.727 ----- ----- -2.400 ----- 0.227 RESID 49 (P): ----- ----- ----- 0.162 ----- ----- RESID 50 (H): 1.177 ----- ----- -1.205 ----- 1.062 RESID 51 (W): -2.927 ----- ----- 0.321 ----- 0.581 RESID 52 (Y): -1.483 ----- ----- -1.330 ----- 0.106 RESID 53 (H): -1.934 ----- ----- 1.424 ----- 0.421 RESID 54 (F): -1.292 ----- ----- 0.970 ----- 0.205 RESID 55 (S): -5.930 ----- ----- -0.298 ----- 0.516 RESID 56 (C): -1.845 ----- ----- 0.500 ----- -1.298 RESID 57 (F): -3.923 ----- ----- -0.669 ----- -0.152 RESID 58 (W): 0.463 ----- ----- -1.655 ----- -1.018 RESID 59 (K): -0.825 ----- ----- -1.186 ----- -0.043 RESID 60 (V): -3.037 ----- ----- -0.604 ----- -0.306 RESID 61 (G): -0.302 ----- ----- 0.887 ----- 0.019 RESID 62 (H): 0.071 ----- ----- -0.608 ----- 0.249 RESID 63 (S): -0.921 ----- ----- -0.501 ----- -0.290 RESID 64 (I): 3.886 ----- ----- -0.430 ----- -0.002 RESID 65 (R): -1.164 ----- ----- -0.270 ----- 0.136 RESID 66 (H): -1.035 ----- ----- -0.724 ----- 0.936 RESID 67 (P): ----- ----- ----- -0.073 ----- ----- RESID 68 (D): -5.826 ----- ----- -1.568 ----- 0.200 RESID 69 (V): 1.230 ----- ----- -1.526 ----- -0.006 RESID 70 (E): -2.613 ----- ----- -0.096 ----- 0.020 RESID 71 (V): -1.849 ----- ----- -0.807 ----- -0.094 RESID 72 (D): 2.801 ----- ----- 0.525 ----- 0.067 RESID 73 (G): -0.526 ----- ----- -1.233 ----- -0.087 RESID 74 (F): -0.592 ----- ----- 0.484 ----- -0.055 RESID 75 (S): -3.570 ----- ----- -0.494 ----- -0.158 RESID 76 (E): -1.133 ----- ----- -0.319 ----- -0.127 RESID 77 (L): -1.678 ----- ----- -0.932 ----- -0.226 RESID 78 (R): -0.736 ----- ----- 0.357 ----- 0.205 RESID 79 (W): -0.172 ----- ----- 0.774 ----- 0.049 RESID 80 (D): -0.337 ----- ----- -0.701 ----- 0.296 RESID 81 (D): -0.961 ----- ----- -0.318 ----- -0.487 RESID 82 (Q): 2.150 ----- ----- 0.446 ----- 0.369 RESID 83 (Q): -3.905 ----- ----- -0.550 ----- -0.089 RESID 84 (K): -1.376 ----- ----- -0.720 ----- -0.546 RESID 85 (V): 2.058 ----- ----- -0.603 ----- 0.285 RESID 86 (K): -2.265 ----- ----- 0.066 ----- 0.247 RESID 87 (K): -1.496 ----- ----- -1.192 ----- 0.337 RESID 88 (T): 0.084 ----- ----- -0.319 ----- -0.300 RESID 89 (A): 1.442 ----- ----- -0.303 ----- 0.227 RESID 90 (E): -1.974 ----- ----- -0.036 ----- 0.295 RESID 91 (A): -1.478 ----- ----- -0.136 ----- -0.258 RESID 92 (G): -4.119 ----- ----- -0.334 ----- -0.599 RESID 93 (G): -7.732 ----- ----- -0.409 ----- -0.353 RESID 94 (V): -1.184 ----- ----- -0.098 ----- -0.573 RESID 95 (T): -0.726 ----- ----- -0.485 ----- 0.147 RESID 96 (G): 0.483 ----- ----- -0.926 ----- -0.109 RESID 97 (K): 0.196 ----- ----- 0.242 ----- 0.114 RESID 98 (G): 0.602 ----- ----- -0.315 ----- -0.143 RESID 99 (Q): 1.321 ----- ----- 0.057 ----- 0.332 RESID 100 (D): 0.963 ----- ----- 0.821 ----- 0.042 RESID 101 (G): 0.306 ----- ----- 0.582 ----- 0.006 RESID 102 (I): -2.960 ----- ----- -0.478 ----- -0.552 RESID 103 (G): 2.693 ----- ----- -0.002 ----- 0.242 RESID 104 (S): -2.109 ----- ----- 0.254 ----- 0.096 RESID 105 (K): 1.027 ----- ----- 0.100 ----- -0.088 RESID 106 (A): 1.328 ----- ----- 0.206 ----- -0.280 RESID 107 (E): 2.553 ----- ----- -0.102 ----- -0.138 RESID 108 (K): 0.147 ----- ----- -0.854 ----- -0.006 RESID 109 (T): -3.584 ----- ----- 0.374 ----- -0.250 RESID 110 (L): 1.097 ----- ----- -0.401 ----- 0.344 RESID 111 (G): -0.751 ----- ----- 0.576 ----- -0.140 RESID 112 (D): -3.193 ----- ----- -0.618 ----- 0.585 RESID 113 (F): -2.923 ----- ----- -0.281 ----- -0.443 RESID 114 (A): -1.147 ----- ----- 0.169 ----- -0.418 RESID 115 (A): -4.019 ----- ----- -0.553 ----- 0.074 RESID 116 (E): -6.215 ----- ----- -0.602 ----- 0.348 RESID 117 (Y): -2.836 ----- ----- -0.357 ----- -0.504 RESID 118 (A): -1.770 ----- ----- 0.581 ----- 0.591 RESID 119 (K): -2.278 ----- ----- -0.492 ----- -1.991 RESID 120 (S): 3.870 ----- ----- -0.282 ----- 0.169 RESID 122 (R): -4.593 ----- ----- 0.142 ----- 1.112 RESID 123 (S): 3.785 ----- ----- -0.292 ----- 1.759 RESID 124 (T): 3.660 ----- ----- -0.158 ----- 0.790 RESID 125 (C): -0.070 ----- ----- -1.394 ----- -0.231 RESID 126 (K): 0.794 ----- ----- -1.342 ----- 0.635 RESID 127 (G): 4.150 ----- ----- -0.488 ----- 1.483 RESID 128 (C): 2.052 ----- ----- 0.771 ----- 0.408 RESID 129 (M): -0.142 ----- ----- -0.098 ----- -0.080 RESID 130 (E): -0.920 ----- ----- -1.173 ----- 0.823 RESID 131 (K): -3.288 ----- ----- -0.869 ----- 0.011 RESID 132 (I): -2.442 ----- ----- -0.532 ----- 0.148 RESID 133 (E): 1.751 ----- ----- 1.087 ----- 0.158 RESID 134 (K): -1.223 ----- ----- -0.130 ----- -0.324 RESID 135 (G): -1.333 ----- ----- -0.018 ----- 0.010 RESID 136 (Q): -2.677 ----- ----- -1.710 ----- -0.192 RESID 137 (V): -0.457 ----- ----- 0.487 ----- 0.123 RESID 138 (R): -3.111 ----- ----- -0.987 ----- 0.378 RESID 139 (L): -0.156 ----- ----- -0.723 ----- 0.179 RESID 140 (S): 3.136 ----- ----- -2.697 ----- 0.538 RESID 141 (K): -4.874 ----- ----- 0.493 ----- -0.383 RESID 142 (K): -1.199 ----- ----- -3.017 ----- -0.390 RESID 143 (M): -3.463 ----- ----- 0.262 ----- 0.224 RESID 144 (V): 1.861 ----- ----- 2.115 ----- -0.231 RESID 145 (D): 4.488 ----- ----- -1.473 ----- 1.300 RESID 146 (P): ----- -0.147 ----- -0.093 ----- ----- RESID 147 (E): -1.396 ----- ----- -0.616 ----- -0.003 RESID 148 (K): -1.208 ----- ----- -0.558 ----- 0.355 RESID 149 (P): ----- -0.125 ----- 0.207 ----- ----- RESID 150 (Q): 4.212 ----- ----- -0.972 ----- 1.000 RESID 151 (L): -0.800 ----- ----- -1.140 ----- -0.299 RESID 152 (G): -1.698 ----- ----- -0.511 ----- -0.013 RESID 153 (M): -0.864 ----- ----- -0.665 ----- -0.031 RESID 154 (I): -4.025 ----- ----- -0.298 ----- -0.518 RESID 155 (D): -9.442 ----- ----- 1.308 ----- -0.614 RESID 156 (R): -0.699 ----- ----- -0.337 ----- -0.351 RESID 157 (W): -3.508 ----- ----- 0.319 ----- 0.282 RESID 158 (Y): 0.057 ----- ----- -1.471 ----- 0.653 RESID 159 (H): -0.790 ----- ----- 1.852 ----- 1.260 RESID 160 (P): ----- -0.101 ----- 1.410 ----- ----- RESID 161 (G): -5.463 ----- ----- -0.629 ----- 0.593 RESID 162 (C): 0.561 ----- ----- -0.139 ----- -1.034 RESID 163 (F): 2.823 ----- ----- -0.922 ----- 0.020 RESID 164 (V): -3.725 ----- ----- 0.075 ----- -0.129 RESID 165 (K): -1.236 ----- ----- -0.580 ----- -0.450 RESID 166 (N): -0.082 ----- ----- -0.036 ----- -0.244 RESID 167 (R): -0.944 ----- ----- 0.358 ----- -0.386 RESID 168 (E): -1.007 ----- ----- -0.398 ----- -0.130 RESID 169 (E): 2.606 ----- ----- 0.510 ----- -0.090 RESID 170 (L): -0.460 ----- ----- 0.216 ----- 0.084 RESID 171 (G): 0.220 ----- ----- -0.336 ----- 0.017 RESID 172 (F): 2.423 ----- ----- 1.685 ----- -0.061 RESID 173 (R): 1.546 ----- ----- -0.847 ----- -1.665 RESID 174 (P): ----- -0.331 ----- -0.088 ----- ----- RESID 175 (E): -4.412 ----- ----- -0.004 ----- 0.495 RESID 176 (Y): 2.933 ----- ----- -5.804 ----- 0.437 RESID 177 (S): -4.304 ----- ----- -0.635 ----- -1.498 RESID 178 (A): -2.435 ----- ----- -1.391 ----- -0.092 RESID 179 (S): -5.033 ----- ----- -0.909 ----- -0.786 RESID 180 (Q): -1.093 ----- ----- 0.234 ----- 0.327 RESID 181 (L): -1.872 ----- ----- -0.058 ----- 0.161 RESID 182 (K): 3.688 ----- ----- 0.405 ----- 0.318 RESID 183 (G): -0.995 ----- ----- -0.433 ----- 0.251 RESID 184 (F): -0.468 ----- ----- -0.389 ----- -0.023 RESID 185 (S): -6.987 ----- ----- -0.851 ----- -0.473 RESID 186 (L): -1.147 ----- ----- 0.249 ----- 0.013 RESID 187 (L): -1.270 ----- ----- 0.373 ----- -0.245 RESID 188 (A): -1.798 ----- ----- -0.394 ----- 0.360 RESID 189 (T): 1.158 ----- ----- -0.267 ----- 0.315 RESID 190 (E): -1.777 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.700 ----- ----- -0.295 ----- -0.635 RESID 192 (K): 0.819 ----- ----- 0.373 ----- 0.344 RESID 193 (E): -3.872 ----- ----- -0.861 ----- 0.076 RESID 194 (A): -0.706 ----- ----- -0.315 ----- -0.070 RESID 195 (L): -0.842 ----- ----- -0.589 ----- 0.359 RESID 196 (K): -0.340 ----- ----- -0.156 ----- 0.259 RESID 197 (K): -3.692 ----- ----- -0.928 ----- -0.507 RESID 198 (Q): -1.350 ----- ----- 0.030 ----- -0.375 RESID 199 (L): -4.652 ----- ----- -0.716 ----- -0.261 RESID 200 (P): ----- ----- ----- -1.162 ----- ----- RESID 201 (G): -0.239 ----- ----- -1.558 ----- -0.200 RESID 202 (V): 0.283 ----- ----- 0.979 ----- 0.203 RESID 203 (K): 1.728 ----- ----- -1.431 ----- -0.033 RESID 204 (S): -2.062 ----- ----- -0.435 ----- 0.072 RESID 205 (E): -1.626 ----- ----- 0.039 ----- -0.054 RESID 206 (G): 0.648 ----- ----- 0.013 ----- 0.623 RESID 207 (K): -0.474 ----- ----- -0.354 ----- -0.084 RESID 208 (R): -1.138 ----- ----- -0.633 ----- -0.128 RESID 209 (K): -0.173 ----- ----- 0.270 ----- 0.071 RESID 210 (G): 2.988 ----- ----- -0.821 ----- -0.078 RESID 211 (D): -2.385 ----- ----- -0.951 ----- -0.233 RESID 212 (E): 0.357 ----- ----- -0.982 ----- 0.227 RESID 213 (V): -6.690 ----- ----- -0.703 ----- -0.094 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 199 Average Difference: 0.919 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 4 Average Difference: 0.176 +/- 0.105 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 209 Average Difference: 0.391 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.036 +/- 0.521 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.672 -0.623 RESID 4 (S): N 117.200 117.200 115.628 1.572 RESID 4 (S): CA 58.033 58.033 57.654 0.379 RESID 4 (S): H 8.517 8.517 8.009 0.508 RESID 5 (S): N 117.200 117.200 115.747 1.453 RESID 5 (S): CA 57.862 57.862 58.512 -0.650 RESID 5 (S): H 8.360 8.360 8.404 -0.044 RESID 6 (D): N 122.367 122.367 120.657 1.710 RESID 6 (D): CA 53.834 53.834 53.693 0.141 RESID 6 (D): H 8.319 8.319 8.775 -0.456 RESID 7 (K): N 120.499 120.499 119.808 0.691 RESID 7 (K): CA 55.812 55.812 56.478 -0.666 RESID 7 (K): H 8.147 8.147 7.741 0.406 RESID 8 (L): N 123.053 123.053 121.507 1.546 RESID 8 (L): CA 55.461 55.461 55.298 0.163 RESID 8 (L): H 8.763 8.763 8.613 0.150 RESID 9 (Y): N 110.539 110.539 115.936 -5.397 RESID 9 (Y): CA 53.925 53.925 56.206 -2.281 RESID 9 (Y): H 6.704 6.704 7.427 -0.723 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.747 -0.663 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.655 -1.861 RESID 11 (V): CA 58.094 58.094 59.642 -1.548 RESID 11 (V): H 8.878 8.878 8.775 0.103 RESID 12 (E): N 119.267 119.267 124.225 -4.958 RESID 12 (E): CA 54.241 54.241 54.760 -0.518 RESID 12 (E): H 8.395 8.395 8.371 0.024 RESID 13 (Y): N 118.383 118.383 120.277 -1.894 RESID 13 (Y): CA 56.812 56.812 57.441 -0.630 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.352 -1.770 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.667 -0.481 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.694 2.284 RESID 17 (G): CA 45.130 45.130 45.019 0.112 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.856 -4.662 RESID 18 (R): CA 56.180 56.180 56.274 -0.094 RESID 18 (R): H 8.473 8.473 7.575 0.898 RESID 19 (A): N 123.894 123.894 122.938 0.956 RESID 19 (A): CA 51.704 51.704 52.221 -0.517 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.926 -1.234 RESID 20 (S): CA 56.681 56.681 56.591 0.090 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.121 0.152 RESID 21 (C): CA 57.694 57.694 59.450 -1.756 RESID 21 (C): H 8.043 8.043 8.744 -0.701 RESID 22 (K): N 128.187 128.187 129.060 -0.873 RESID 22 (K): CA 55.880 55.880 57.555 -1.675 RESID 22 (K): H 8.556 8.556 8.188 0.368 RESID 23 (K): N 121.212 121.212 119.108 2.104 RESID 23 (K): CA 57.076 57.076 58.034 -0.958 RESID 23 (K): H 8.954 8.954 7.881 1.073 RESID 24 (C): N 116.990 116.990 116.905 0.085 RESID 24 (C): CA 58.788 58.788 57.854 0.934 RESID 24 (C): H 8.159 8.159 8.143 0.016 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.217 0.817 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.768 -1.632 RESID 26 (E): H 8.249 8.249 7.557 0.692 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.783 0.051 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.554 3.041 RESID 28 (I): CA 58.173 58.173 58.670 -0.497 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.405 1.658 RESID 30 (K): CA 58.209 58.209 58.394 -0.185 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.022 -0.002 RESID 31 (D): CA 57.374 57.374 56.272 1.103 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.685 1.061 RESID 32 (S): CA 58.427 58.427 58.360 0.067 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.546 -2.449 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.465 0.123 RESID 34 (R): CA 53.495 53.495 54.084 -0.589 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.342 -0.735 RESID 35 (M): CA 53.003 53.003 54.384 -1.381 RESID 35 (M): H 8.521 8.521 8.654 -0.133 RESID 36 (A): N 123.494 123.494 122.088 1.406 RESID 36 (A): CA 49.299 49.299 50.068 -0.769 RESID 36 (A): H 9.440 9.440 8.815 0.625 RESID 37 (I): N 116.136 116.136 122.101 -5.965 RESID 37 (I): CA 59.805 59.805 59.627 0.179 RESID 37 (I): H 7.849 7.849 7.994 -0.145 RESID 38 (M): N 125.094 125.094 128.828 -3.734 RESID 38 (M): CA 52.292 52.292 56.196 -3.904 RESID 38 (M): H 8.242 8.242 8.501 -0.259 RESID 39 (V): N 121.400 121.400 117.961 3.439 RESID 39 (V): CA 59.383 59.383 61.319 -1.936 RESID 39 (V): H 8.523 8.523 7.589 0.934 RESID 40 (Q): N 123.935 123.935 127.340 -3.405 RESID 40 (Q): CA 55.578 55.578 56.133 -0.555 RESID 40 (Q): H 8.402 8.402 8.635 -0.233 RESID 42 (P): CA 62.881 62.881 64.552 -1.671 RESID 43 (M): N 116.094 116.094 116.112 -0.018 RESID 43 (M): CA 55.596 55.596 55.611 -0.015 RESID 43 (M): H 8.014 8.014 7.815 0.199 RESID 44 (F): N 115.285 115.285 113.351 1.934 RESID 44 (F): CA 54.826 54.826 55.531 -0.705 RESID 44 (F): H 7.038 7.038 6.995 0.043 RESID 45 (D): N 118.794 118.794 122.863 -4.069 RESID 45 (D): CA 53.162 53.162 55.502 -2.340 RESID 45 (D): H 8.373 8.373 8.598 -0.225 RESID 46 (G): N 110.990 110.990 110.617 0.373 RESID 46 (G): CA 44.234 44.234 44.843 -0.609 RESID 46 (G): H 7.382 7.382 8.130 -0.748 RESID 47 (K): N 116.894 116.894 121.524 -4.630 RESID 47 (K): CA 54.030 54.030 55.471 -1.441 RESID 47 (K): H 8.049 8.049 8.337 -0.288 RESID 48 (V): N 116.436 116.436 125.242 -8.806 RESID 48 (V): CA 56.703 56.703 59.156 -2.453 RESID 48 (V): H 8.920 8.920 8.579 0.341 RESID 49 (P): CA 61.596 61.596 61.416 0.180 RESID 50 (H): N 124.294 124.294 123.056 1.238 RESID 50 (H): CA 53.907 53.907 55.116 -1.209 RESID 50 (H): H 8.678 8.678 7.615 1.063 RESID 51 (W): N 121.479 121.479 124.424 -2.945 RESID 51 (W): CA 57.129 57.129 56.804 0.325 RESID 51 (W): H 8.756 8.756 8.167 0.589 RESID 52 (Y): N 114.163 114.163 115.627 -1.464 RESID 52 (Y): CA 56.066 56.066 57.394 -1.328 RESID 52 (Y): H 9.313 9.313 9.198 0.115 RESID 53 (H): N 118.763 118.763 120.701 -1.938 RESID 53 (H): CA 59.604 59.604 58.160 1.444 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.317 -1.279 RESID 54 (F): CA 63.458 63.458 62.483 0.975 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.967 -5.989 RESID 55 (S): CA 61.219 61.219 61.685 -0.466 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.582 -1.843 RESID 56 (C): CA 62.790 62.790 62.275 0.515 RESID 56 (C): H 7.016 7.016 8.309 -1.293 RESID 57 (F): N 117.761 117.761 121.636 -3.875 RESID 57 (F): CA 60.929 60.929 61.628 -0.699 RESID 57 (F): H 8.017 8.017 8.147 -0.130 RESID 58 (W): N 114.702 114.702 114.380 0.322 RESID 58 (W): CA 56.453 56.453 57.905 -1.452 RESID 58 (W): H 6.496 6.496 7.578 -1.082 RESID 59 (K): N 117.393 117.393 119.850 -2.457 RESID 59 (K): CA 56.514 56.514 58.102 -1.588 RESID 59 (K): H 7.539 7.539 7.640 -0.101 RESID 60 (V): N 114.682 114.682 117.710 -3.028 RESID 60 (V): CA 62.105 62.105 62.633 -0.528 RESID 60 (V): H 7.072 7.072 7.320 -0.248 RESID 61 (G): N 105.827 105.827 106.645 -0.818 RESID 61 (G): CA 45.394 45.394 44.642 0.752 RESID 61 (G): H 7.428 7.428 7.325 0.103 RESID 62 (H): N 119.294 119.294 121.788 -2.494 RESID 62 (H): CA 55.540 55.540 55.910 -0.370 RESID 62 (H): H 7.560 7.560 7.264 0.296 RESID 63 (S): N 116.800 116.800 116.879 -0.079 RESID 63 (S): CA 57.052 57.052 57.054 -0.002 RESID 63 (S): H 8.374 8.374 8.461 -0.087 RESID 64 (I): N 125.724 125.724 122.294 3.430 RESID 64 (I): CA 60.192 60.192 61.175 -0.983 RESID 64 (I): H 8.765 8.765 8.777 -0.012 RESID 65 (R): N 126.352 126.352 127.826 -1.474 RESID 65 (R): CA 56.787 56.787 57.009 -0.222 RESID 65 (R): H 8.989 8.989 8.879 0.110 RESID 66 (H): N 115.852 115.852 117.071 -1.219 RESID 66 (H): CA 51.801 51.801 52.501 -0.700 RESID 66 (H): H 8.828 8.828 7.919 0.909 RESID 67 (P): CA 65.218 65.218 65.322 -0.104 RESID 68 (D): N 110.757 110.757 116.366 -5.609 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.356 0.178 RESID 69 (V): N 114.622 114.622 113.412 1.210 RESID 69 (V): CA 62.228 62.228 63.251 -1.023 RESID 69 (V): H 7.165 7.165 7.212 -0.047 RESID 70 (E): N 115.759 115.759 118.388 -2.629 RESID 70 (E): CA 57.436 57.436 57.513 -0.077 RESID 70 (E): H 7.841 7.841 7.822 0.019 RESID 71 (V): N 117.015 117.015 118.889 -1.874 RESID 71 (V): CA 60.245 60.245 61.049 -0.804 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.650 2.782 RESID 72 (D): CA 55.707 55.707 55.195 0.512 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.512 -0.566 RESID 73 (G): CA 44.920 44.920 46.133 -1.213 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.152 -0.619 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.683 -3.529 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.295 -0.308 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.755 -0.926 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.429 0.189 RESID 79 (W): N 124.564 124.564 124.719 -0.155 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.830 -0.345 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.641 -3.898 RESID 83 (Q): CA 57.550 57.550 58.094 -0.545 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.432 -1.380 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.475 -2.254 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.019 -1.497 RESID 87 (K): CA 58.507 58.507 59.659 -1.152 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.872 0.145 RESID 88 (T): CA 66.081 66.081 65.805 0.276 RESID 88 (T): H 7.837 7.837 8.103 -0.266 RESID 89 (A): N 123.210 123.210 121.516 1.694 RESID 89 (A): CA 54.197 54.197 54.309 -0.112 RESID 89 (A): H 7.830 7.830 7.598 0.232 RESID 90 (E): N 116.765 116.765 118.037 -1.272 RESID 90 (E): CA 57.866 57.866 58.280 -0.414 RESID 90 (E): H 7.712 7.712 7.468 0.244 RESID 91 (A): N 120.568 120.568 119.925 0.643 RESID 91 (A): CA 52.512 52.512 53.111 -0.599 RESID 91 (A): H 7.473 7.473 7.856 -0.383 RESID 92 (G): N 106.372 106.372 107.407 -1.035 RESID 92 (G): CA 45.200 45.200 45.361 -0.161 RESID 92 (G): H 7.896 7.896 8.615 -0.719 RESID 93 (G): N 106.355 106.355 112.210 -5.855 RESID 93 (G): CA 44.404 44.404 44.674 -0.270 RESID 93 (G): H 7.772 7.772 8.497 -0.725 RESID 94 (V): N 118.147 118.147 120.631 -2.484 RESID 94 (V): CA 61.921 61.921 61.837 0.084 RESID 94 (V): H 7.838 7.838 7.749 0.089 RESID 95 (T): N 116.905 116.905 115.435 1.470 RESID 95 (T): CA 61.544 61.544 61.529 0.015 RESID 95 (T): H 8.147 8.147 8.465 -0.318 RESID 96 (G): N 110.815 110.815 109.065 1.750 RESID 96 (G): CA 44.858 44.858 45.147 -0.289 RESID 96 (G): H 8.318 8.318 8.092 0.226 RESID 97 (K): N 120.781 120.781 121.413 -0.632 RESID 97 (K): CA 55.966 55.966 55.683 0.283 RESID 97 (K): H 8.245 8.245 7.824 0.421 RESID 98 (G): N 109.911 109.911 111.506 -1.595 RESID 98 (G): CA 45.016 45.016 45.447 -0.431 RESID 98 (G): H 8.485 8.485 8.419 0.066 RESID 99 (Q): N 119.745 119.745 121.194 -1.449 RESID 99 (Q): CA 55.478 55.478 55.325 0.153 RESID 99 (Q): H 8.291 8.291 8.245 0.046 RESID 100 (D): N 120.767 120.767 122.919 -2.152 RESID 100 (D): CA 54.258 54.258 54.299 -0.041 RESID 100 (D): H 8.372 8.372 8.453 -0.081 RESID 101 (G): N 108.642 108.642 111.084 -2.442 RESID 101 (G): CA 45.087 45.087 44.814 0.273 RESID 101 (G): H 8.273 8.273 8.334 -0.061 RESID 102 (I): N 119.653 119.653 119.988 -0.335 RESID 102 (I): CA 61.114 61.114 62.496 -1.382 RESID 102 (I): H 7.990 7.990 8.024 -0.034 RESID 103 (G): N 112.288 112.288 108.034 4.254 RESID 103 (G): CA 44.990 44.990 44.929 0.061 RESID 103 (G): H 8.517 8.517 8.220 0.297 RESID 104 (S): N 115.552 115.552 115.117 0.435 RESID 104 (S): CA 58.120 58.120 57.929 0.190 RESID 104 (S): H 8.163 8.163 7.893 0.270 RESID 105 (K): N 122.601 122.601 121.617 0.984 RESID 105 (K): CA 56.058 56.058 56.910 -0.852 RESID 105 (K): H 8.337 8.337 8.031 0.306 RESID 106 (A): N 124.219 124.219 128.034 -3.815 RESID 106 (A): CA 52.213 52.213 51.736 0.477 RESID 106 (A): H 8.153 8.153 8.390 -0.237 RESID 107 (E): N 119.472 119.472 121.925 -2.453 RESID 107 (E): CA 55.794 55.794 55.766 0.028 RESID 107 (E): H 8.239 8.239 8.045 0.194 RESID 108 (K): N 123.677 123.677 116.425 7.252 RESID 108 (K): CA 56.383 56.383 56.799 -0.416 RESID 108 (K): H 8.605 8.605 8.548 0.057 RESID 109 (T): N 115.958 115.958 110.080 5.878 RESID 109 (T): CA 62.041 62.041 62.356 -0.315 RESID 109 (T): H 8.021 8.021 7.784 0.237 RESID 110 (L): N 127.056 127.056 126.798 0.258 RESID 110 (L): CA 54.258 54.258 55.200 -0.942 RESID 110 (L): H 8.920 8.920 8.330 0.590 RESID 111 (G): N 106.863 106.863 108.326 -1.463 RESID 111 (G): CA 45.622 45.622 45.167 0.455 RESID 111 (G): H 8.418 8.418 8.550 -0.132 RESID 112 (D): N 115.365 115.365 118.188 -2.823 RESID 112 (D): CA 53.565 53.565 53.876 -0.311 RESID 112 (D): H 8.680 8.680 8.140 0.540 RESID 113 (F): N 115.749 115.749 118.461 -2.712 RESID 113 (F): CA 56.112 56.112 56.260 -0.147 RESID 113 (F): H 7.232 7.232 7.547 -0.315 RESID 114 (A): N 123.603 123.603 124.560 -0.957 RESID 114 (A): CA 50.537 50.537 50.379 0.158 RESID 114 (A): H 8.392 8.392 8.817 -0.425 RESID 115 (A): N 118.473 118.473 122.537 -4.064 RESID 115 (A): CA 50.203 50.203 50.756 -0.553 RESID 115 (A): H 8.616 8.616 8.539 0.077 RESID 116 (E): N 114.847 114.847 121.097 -6.250 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.133 -2.834 RESID 117 (Y): CA 57.752 57.752 58.102 -0.351 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.330 -1.744 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.621 -0.501 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.472 3.878 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.220 3.774 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.738 3.656 RESID 124 (T): CA 61.652 61.652 61.806 -0.153 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.577 -0.075 RESID 125 (C): CA 57.197 57.197 58.599 -1.401 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.618 0.776 RESID 126 (K): CA 55.136 55.136 56.494 -1.358 RESID 126 (K): H 8.638 8.638 8.117 0.521 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.663 1.491 RESID 128 (C): N 119.591 119.591 117.530 2.061 RESID 128 (C): CA 58.163 58.163 57.392 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.435 -0.139 RESID 129 (M): CA 56.505 56.505 56.614 -0.108 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.700 -1.166 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.746 -3.274 RESID 131 (K): CA 56.014 56.014 56.888 -0.874 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.689 -2.448 RESID 132 (I): CA 60.376 60.376 60.906 -0.530 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.419 -1.208 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.083 -0.447 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.577 -3.107 RESID 138 (R): CA 53.214 53.214 54.205 -0.990 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.748 -0.133 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.577 3.189 RESID 140 (S): CA 54.504 54.504 57.185 -2.681 RESID 140 (S): H 9.278 9.278 8.736 0.542 RESID 141 (K): N 118.714 118.714 124.721 -6.007 RESID 141 (K): CA 54.680 54.680 54.549 0.131 RESID 141 (K): H 7.840 7.840 8.135 -0.295 RESID 142 (K): N 126.494 126.494 126.301 0.193 RESID 142 (K): CA 54.522 54.522 57.573 -3.051 RESID 142 (K): H 8.063 8.063 8.245 -0.182 RESID 143 (M): N 119.894 119.894 124.845 -4.951 RESID 143 (M): CA 54.675 54.675 54.531 0.144 RESID 143 (M): H 8.804 8.804 8.598 0.206 RESID 144 (V): N 122.028 122.028 123.197 -1.169 RESID 144 (V): CA 61.645 61.645 61.091 0.554 RESID 144 (V): H 8.193 8.193 8.581 -0.388 RESID 145 (D): N 131.694 131.694 127.892 3.802 RESID 145 (D): CA 50.326 50.326 51.084 -0.758 RESID 145 (D): H 9.811 9.811 8.624 1.187 RESID 146 (P): HA 4.108 4.108 4.288 -0.180 RESID 146 (P): CA 64.107 64.107 64.397 -0.290 RESID 147 (E): N 115.294 115.294 115.887 -0.593 RESID 147 (E): CA 56.541 56.541 57.572 -1.031 RESID 147 (E): H 8.320 8.320 8.334 -0.014 RESID 148 (K): N 117.929 117.929 119.381 -1.452 RESID 148 (K): CA 53.097 53.097 53.007 0.090 RESID 148 (K): H 7.660 7.660 7.293 0.367 RESID 149 (P): HA 4.233 4.233 4.366 -0.133 RESID 149 (P): CA 64.886 64.886 64.494 0.392 RESID 150 (Q): N 119.531 119.531 115.041 4.490 RESID 150 (Q): CA 56.883 56.883 57.280 -0.397 RESID 150 (Q): H 9.378 9.378 8.299 1.079 RESID 151 (L): N 117.441 117.441 119.626 -2.185 RESID 151 (L): CA 54.333 54.333 55.609 -1.276 RESID 151 (L): H 7.142 7.142 7.479 -0.337 RESID 152 (G): N 103.991 103.991 105.664 -1.673 RESID 152 (G): CA 44.272 44.272 44.791 -0.519 RESID 152 (G): H 7.441 7.441 7.454 -0.013 RESID 153 (M): N 120.094 120.094 120.365 -0.271 RESID 153 (M): CA 55.456 55.456 56.185 -0.729 RESID 153 (M): H 8.224 8.224 8.254 -0.030 RESID 154 (I): N 121.419 121.419 125.420 -4.001 RESID 154 (I): CA 58.867 58.867 59.189 -0.322 RESID 154 (I): H 8.168 8.168 8.848 -0.680 RESID 155 (D): N 118.739 118.739 128.221 -9.482 RESID 155 (D): CA 55.803 55.803 54.537 1.266 RESID 155 (D): H 7.966 7.966 8.591 -0.625 RESID 156 (R): N 123.603 123.603 124.306 -0.703 RESID 156 (R): CA 54.689 54.689 55.035 -0.346 RESID 156 (R): H 7.803 7.803 8.160 -0.357 RESID 157 (W): N 122.394 122.394 125.928 -3.534 RESID 157 (W): CA 56.769 56.769 56.435 0.334 RESID 157 (W): H 8.527 8.527 8.248 0.279 RESID 158 (Y): N 114.400 114.400 114.351 0.049 RESID 158 (Y): CA 56.389 56.389 57.872 -1.483 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.426 -0.823 RESID 159 (H): CA 57.330 57.330 55.438 1.892 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.195 -0.099 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.730 -5.455 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.628 0.579 RESID 162 (C): CA 62.166 62.166 62.296 -0.130 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.637 0.022 RESID 164 (V): N 115.858 115.858 119.573 -3.715 RESID 164 (V): CA 66.673 66.673 66.594 0.079 RESID 164 (V): H 8.235 8.235 8.354 -0.119 RESID 165 (K): N 118.473 118.473 119.723 -1.250 RESID 165 (K): CA 58.727 58.727 59.310 -0.583 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.710 -0.061 RESID 166 (N): CA 52.635 52.635 52.683 -0.048 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.078 -0.933 RESID 167 (R): CA 60.481 60.481 60.111 0.370 RESID 167 (R): H 7.119 7.119 7.506 -0.387 RESID 168 (E): N 118.509 118.509 119.519 -1.010 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.551 -0.127 RESID 169 (E): N 122.739 122.739 120.466 2.273 RESID 169 (E): CA 58.892 58.892 58.517 0.375 RESID 169 (E): H 8.395 8.395 8.497 -0.102 RESID 170 (L): N 115.955 115.955 116.789 -0.834 RESID 170 (L): CA 54.925 54.925 54.877 0.048 RESID 170 (L): H 7.761 7.761 7.798 -0.037 RESID 171 (G): N 106.618 106.618 106.133 0.485 RESID 171 (G): CA 45.188 45.188 45.834 -0.646 RESID 171 (G): H 7.734 7.734 7.693 0.041 RESID 172 (F): N 123.738 123.738 121.297 2.441 RESID 172 (F): CA 57.734 57.734 56.045 1.689 RESID 172 (F): H 8.125 8.125 8.167 -0.042 RESID 173 (R): N 126.794 126.794 125.241 1.553 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.586 -1.661 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.251 -0.088 RESID 175 (E): N 112.619 112.619 116.942 -4.323 RESID 175 (E): CA 56.944 56.944 56.958 -0.014 RESID 175 (E): H 8.966 8.966 8.463 0.503 RESID 176 (Y): N 122.386 122.386 119.469 2.917 RESID 176 (Y): CA 52.993 52.993 58.778 -5.785 RESID 176 (Y): H 7.514 7.514 7.074 0.440 RESID 177 (S): N 112.252 112.252 116.574 -4.322 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.626 -1.500 RESID 178 (A): N 121.897 121.897 124.346 -2.449 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.063 -4.700 RESID 179 (S): CA 58.892 58.892 59.770 -0.878 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.273 -0.933 RESID 180 (Q): CA 55.953 55.953 55.765 0.188 RESID 180 (Q): H 7.598 7.598 7.267 0.331 RESID 181 (L): N 119.508 119.508 121.485 -1.977 RESID 181 (L): CA 55.136 55.136 55.271 -0.135 RESID 181 (L): H 7.652 7.652 7.497 0.155 RESID 182 (K): N 128.519 128.519 125.123 3.396 RESID 182 (K): CA 58.640 58.640 58.047 0.593 RESID 182 (K): H 9.088 9.088 8.737 0.351 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.388 -0.486 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.989 -0.375 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.547 -6.894 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.442 0.256 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.045 -1.793 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.783 1.156 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.709 0.378 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.684 -3.884 RESID 193 (E): CA 58.510 58.510 59.375 -0.865 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.939 -0.699 RESID 194 (A): CA 54.811 54.811 55.126 -0.315 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.839 -0.585 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.274 -0.355 RESID 196 (K): CA 59.454 59.454 59.612 -0.158 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.999 -3.701 RESID 197 (K): CA 58.085 58.085 59.015 -0.930 RESID 197 (K): H 7.322 7.322 7.834 -0.512 RESID 198 (Q): N 115.826 115.826 117.177 -1.351 RESID 198 (Q): CA 57.281 57.281 57.254 0.027 RESID 198 (Q): H 7.315 7.315 7.690 -0.375 RESID 199 (L): N 117.828 117.828 122.438 -4.610 RESID 199 (L): CA 51.380 51.380 52.102 -0.722 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 63.886 -0.359 RESID 201 (G): N 108.409 108.409 107.599 0.810 RESID 201 (G): CA 44.297 44.297 45.049 -0.752 RESID 201 (G): H 8.370 8.370 8.589 -0.219 RESID 202 (V): N 120.044 120.044 117.846 2.198 RESID 202 (V): CA 61.298 61.298 60.619 0.679 RESID 202 (V): H 8.050 8.050 7.629 0.421 RESID 203 (K): N 124.891 124.891 124.095 0.796 RESID 203 (K): CA 55.636 55.636 55.935 -0.299 RESID 203 (K): H 8.350 8.350 8.394 -0.044 RESID 204 (S): N 117.895 117.895 114.500 3.395 RESID 204 (S): CA 57.849 57.849 57.714 0.135 RESID 204 (S): H 8.375 8.375 7.659 0.716 RESID 205 (E): N 123.136 123.136 120.697 2.439 RESID 205 (E): CA 56.237 56.237 56.250 -0.013 RESID 205 (E): H 8.516 8.516 8.610 -0.094 RESID 206 (G): N 109.546 109.546 109.151 0.395 RESID 206 (G): CA 44.867 44.867 45.106 -0.239 RESID 206 (G): H 8.378 8.378 8.166 0.212 RESID 207 (K): N 120.795 120.795 120.548 0.247 RESID 207 (K): CA 55.675 55.675 56.885 -1.210 RESID 207 (K): H 8.120 8.120 8.343 -0.223 RESID 208 (R): N 122.719 122.719 119.302 3.417 RESID 208 (R): CA 55.610 55.610 55.695 -0.085 RESID 208 (R): H 8.403 8.403 7.774 0.629 RESID 209 (K): N 122.771 122.771 123.122 -0.351 RESID 209 (K): CA 56.294 56.294 56.499 -0.205 RESID 209 (K): H 8.344 8.344 8.670 -0.326 RESID 210 (G): N 110.488 110.488 115.256 -4.768 RESID 210 (G): CA 45.060 45.060 45.032 0.028 RESID 210 (G): H 8.587 8.587 8.869 -0.282 RESID 211 (D): N 120.011 120.011 122.310 -2.299 RESID 211 (D): CA 53.933 53.933 54.922 -0.989 RESID 211 (D): H 8.192 8.192 8.204 -0.012 RESID 212 (E): N 120.328 120.328 123.730 -3.402 RESID 212 (E): CA 56.435 56.435 56.310 0.125 RESID 212 (E): H 8.386 8.386 8.628 -0.242 RESID 213 (V): N 119.504 119.504 122.689 -3.185 RESID 213 (V): CA 61.539 61.539 63.652 -2.113 RESID 213 (V): H 8.070 8.070 7.976 0.094 N HA C CA CB H RESID 4 (S): 1.572 ----- ----- 0.379 ----- 0.508 RESID 5 (S): 1.453 ----- ----- -0.650 ----- -0.044 RESID 6 (D): 1.710 ----- ----- 0.141 ----- -0.456 RESID 7 (K): 0.691 ----- ----- -0.666 ----- 0.406 RESID 8 (L): 1.546 ----- ----- 0.163 ----- 0.150 RESID 9 (Y): -5.397 ----- ----- -2.281 ----- -0.723 RESID 10 (R): 0.282 ----- ----- -0.663 ----- -0.531 RESID 11 (V): -1.861 ----- ----- -1.548 ----- 0.103 RESID 12 (E): -4.958 ----- ----- -0.518 ----- 0.024 RESID 13 (Y): -1.894 ----- ----- -0.630 ----- -0.562 RESID 14 (A): -1.770 ----- ----- 0.871 ----- 0.643 RESID 15 (K): -1.796 ----- ----- -0.481 ----- -1.950 RESID 16 (S): 3.787 ----- ----- 0.038 ----- 0.312 RESID 17 (G): 2.284 ----- ----- 0.112 ----- 0.425 RESID 18 (R): -4.662 ----- ----- -0.094 ----- 0.898 RESID 19 (A): 0.956 ----- ----- -0.517 ----- 0.704 RESID 20 (S): -1.234 ----- ----- 0.090 ----- 0.291 RESID 21 (C): 0.152 ----- ----- -1.756 ----- -0.701 RESID 22 (K): -0.873 ----- ----- -1.675 ----- 0.368 RESID 23 (K): 2.104 ----- ----- -0.958 ----- 1.073 RESID 24 (C): 0.085 ----- ----- 0.934 ----- 0.016 RESID 25 (S): 2.140 ----- ----- 0.817 ----- -0.184 RESID 26 (E): -1.878 ----- ----- -1.632 ----- 0.692 RESID 27 (S): 0.540 ----- ----- 0.051 ----- 0.058 RESID 28 (I): 3.041 ----- ----- -0.497 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.658 ----- ----- -0.185 ----- 0.423 RESID 31 (D): -0.002 ----- ----- 1.103 ----- 0.215 RESID 32 (S): 1.061 ----- ----- 0.067 ----- 0.135 RESID 33 (L): -2.449 ----- ----- 0.371 ----- 0.097 RESID 34 (R): 0.123 ----- ----- -0.589 ----- 0.482 RESID 35 (M): -0.735 ----- ----- -1.381 ----- -0.133 RESID 36 (A): 1.406 ----- ----- -0.769 ----- 0.625 RESID 37 (I): -5.965 ----- ----- 0.179 ----- -0.145 RESID 38 (M): -3.734 ----- ----- -3.904 ----- -0.259 RESID 39 (V): 3.439 ----- ----- -1.936 ----- 0.934 RESID 40 (Q): -3.405 ----- ----- -0.555 ----- -0.233 RESID 42 (P): ----- ----- ----- -1.671 ----- ----- RESID 43 (M): -0.018 ----- ----- -0.015 ----- 0.199 RESID 44 (F): 1.934 ----- ----- -0.705 ----- 0.043 RESID 45 (D): -4.069 ----- ----- -2.340 ----- -0.225 RESID 46 (G): 0.373 ----- ----- -0.609 ----- -0.748 RESID 47 (K): -4.630 ----- ----- -1.441 ----- -0.288 RESID 48 (V): -8.806 ----- ----- -2.453 ----- 0.341 RESID 49 (P): ----- ----- ----- 0.180 ----- ----- RESID 50 (H): 1.238 ----- ----- -1.209 ----- 1.063 RESID 51 (W): -2.945 ----- ----- 0.325 ----- 0.589 RESID 52 (Y): -1.464 ----- ----- -1.328 ----- 0.115 RESID 53 (H): -1.938 ----- ----- 1.444 ----- 0.417 RESID 54 (F): -1.279 ----- ----- 0.975 ----- 0.207 RESID 55 (S): -5.989 ----- ----- -0.466 ----- 0.518 RESID 56 (C): -1.843 ----- ----- 0.515 ----- -1.293 RESID 57 (F): -3.875 ----- ----- -0.699 ----- -0.130 RESID 58 (W): 0.322 ----- ----- -1.452 ----- -1.082 RESID 59 (K): -2.457 ----- ----- -1.588 ----- -0.101 RESID 60 (V): -3.028 ----- ----- -0.528 ----- -0.248 RESID 61 (G): -0.818 ----- ----- 0.752 ----- 0.103 RESID 62 (H): -2.494 ----- ----- -0.370 ----- 0.296 RESID 63 (S): -0.079 ----- ----- -0.002 ----- -0.087 RESID 64 (I): 3.430 ----- ----- -0.983 ----- -0.012 RESID 65 (R): -1.474 ----- ----- -0.222 ----- 0.110 RESID 66 (H): -1.219 ----- ----- -0.700 ----- 0.909 RESID 67 (P): ----- ----- ----- -0.104 ----- ----- RESID 68 (D): -5.609 ----- ----- -1.409 ----- 0.178 RESID 69 (V): 1.210 ----- ----- -1.023 ----- -0.047 RESID 70 (E): -2.629 ----- ----- -0.077 ----- 0.019 RESID 71 (V): -1.874 ----- ----- -0.804 ----- -0.100 RESID 72 (D): 2.782 ----- ----- 0.512 ----- 0.065 RESID 73 (G): -0.566 ----- ----- -1.213 ----- -0.082 RESID 74 (F): -0.619 ----- ----- 0.485 ----- -0.055 RESID 75 (S): -3.529 ----- ----- -0.482 ----- -0.155 RESID 76 (E): -1.136 ----- ----- -0.308 ----- -0.127 RESID 77 (L): -1.688 ----- ----- -0.926 ----- -0.227 RESID 78 (R): -0.736 ----- ----- 0.362 ----- 0.189 RESID 79 (W): -0.155 ----- ----- 0.766 ----- 0.049 RESID 80 (D): -0.345 ----- ----- -0.703 ----- 0.294 RESID 81 (D): -0.966 ----- ----- -0.321 ----- -0.487 RESID 82 (Q): 2.144 ----- ----- 0.446 ----- 0.370 RESID 83 (Q): -3.898 ----- ----- -0.545 ----- -0.091 RESID 84 (K): -1.380 ----- ----- -0.720 ----- -0.546 RESID 85 (V): 2.059 ----- ----- -0.600 ----- 0.289 RESID 86 (K): -2.254 ----- ----- 0.067 ----- 0.249 RESID 87 (K): -1.497 ----- ----- -1.152 ----- 0.346 RESID 88 (T): 0.145 ----- ----- 0.276 ----- -0.266 RESID 89 (A): 1.694 ----- ----- -0.112 ----- 0.232 RESID 90 (E): -1.272 ----- ----- -0.414 ----- 0.244 RESID 91 (A): 0.643 ----- ----- -0.599 ----- -0.383 RESID 92 (G): -1.035 ----- ----- -0.161 ----- -0.719 RESID 93 (G): -5.855 ----- ----- -0.270 ----- -0.725 RESID 94 (V): -2.484 ----- ----- 0.084 ----- 0.089 RESID 95 (T): 1.470 ----- ----- 0.015 ----- -0.318 RESID 96 (G): 1.750 ----- ----- -0.289 ----- 0.226 RESID 97 (K): -0.632 ----- ----- 0.283 ----- 0.421 RESID 98 (G): -1.595 ----- ----- -0.431 ----- 0.066 RESID 99 (Q): -1.449 ----- ----- 0.153 ----- 0.046 RESID 100 (D): -2.152 ----- ----- -0.041 ----- -0.081 RESID 101 (G): -2.442 ----- ----- 0.273 ----- -0.061 RESID 102 (I): -0.335 ----- ----- -1.382 ----- -0.034 RESID 103 (G): 4.254 ----- ----- 0.061 ----- 0.297 RESID 104 (S): 0.435 ----- ----- 0.190 ----- 0.270 RESID 105 (K): 0.984 ----- ----- -0.852 ----- 0.306 RESID 106 (A): -3.815 ----- ----- 0.477 ----- -0.237 RESID 107 (E): -2.453 ----- ----- 0.028 ----- 0.194 RESID 108 (K): 7.252 ----- ----- -0.416 ----- 0.057 RESID 109 (T): 5.878 ----- ----- -0.315 ----- 0.237 RESID 110 (L): 0.258 ----- ----- -0.942 ----- 0.590 RESID 111 (G): -1.463 ----- ----- 0.455 ----- -0.132 RESID 112 (D): -2.823 ----- ----- -0.311 ----- 0.540 RESID 113 (F): -2.712 ----- ----- -0.147 ----- -0.315 RESID 114 (A): -0.957 ----- ----- 0.158 ----- -0.425 RESID 115 (A): -4.064 ----- ----- -0.553 ----- 0.077 RESID 116 (E): -6.250 ----- ----- -0.596 ----- 0.346 RESID 117 (Y): -2.834 ----- ----- -0.351 ----- -0.507 RESID 118 (A): -1.744 ----- ----- 0.585 ----- 0.592 RESID 119 (K): -2.287 ----- ----- -0.501 ----- -1.988 RESID 120 (S): 3.878 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.600 ----- ----- 0.150 ----- 1.113 RESID 123 (S): 3.774 ----- ----- -0.292 ----- 1.757 RESID 124 (T): 3.656 ----- ----- -0.153 ----- 0.789 RESID 125 (C): -0.075 ----- ----- -1.401 ----- -0.229 RESID 126 (K): 0.776 ----- ----- -1.358 ----- 0.521 RESID 127 (G): 4.141 ----- ----- -0.486 ----- 1.491 RESID 128 (C): 2.061 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.139 ----- ----- -0.108 ----- -0.076 RESID 130 (E): -0.923 ----- ----- -1.166 ----- 0.825 RESID 131 (K): -3.274 ----- ----- -0.874 ----- 0.011 RESID 132 (I): -2.448 ----- ----- -0.530 ----- 0.149 RESID 133 (E): 1.746 ----- ----- 1.081 ----- 0.160 RESID 134 (K): -1.208 ----- ----- -0.131 ----- -0.324 RESID 135 (G): -1.336 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.684 ----- ----- -1.713 ----- -0.192 RESID 137 (V): -0.447 ----- ----- 0.488 ----- 0.125 RESID 138 (R): -3.107 ----- ----- -0.990 ----- 0.376 RESID 139 (L): -0.133 ----- ----- -0.722 ----- 0.177 RESID 140 (S): 3.189 ----- ----- -2.681 ----- 0.542 RESID 141 (K): -6.007 ----- ----- 0.131 ----- -0.295 RESID 142 (K): 0.193 ----- ----- -3.051 ----- -0.182 RESID 143 (M): -4.951 ----- ----- 0.144 ----- 0.206 RESID 144 (V): -1.169 ----- ----- 0.554 ----- -0.388 RESID 145 (D): 3.802 ----- ----- -0.758 ----- 1.187 RESID 146 (P): ----- -0.180 ----- -0.290 ----- ----- RESID 147 (E): -0.593 ----- ----- -1.031 ----- -0.014 RESID 148 (K): -1.452 ----- ----- 0.090 ----- 0.367 RESID 149 (P): ----- -0.133 ----- 0.392 ----- ----- RESID 150 (Q): 4.490 ----- ----- -0.397 ----- 1.079 RESID 151 (L): -2.185 ----- ----- -1.276 ----- -0.337 RESID 152 (G): -1.673 ----- ----- -0.519 ----- -0.013 RESID 153 (M): -0.271 ----- ----- -0.729 ----- -0.030 RESID 154 (I): -4.001 ----- ----- -0.322 ----- -0.680 RESID 155 (D): -9.482 ----- ----- 1.266 ----- -0.625 RESID 156 (R): -0.703 ----- ----- -0.346 ----- -0.357 RESID 157 (W): -3.534 ----- ----- 0.334 ----- 0.279 RESID 158 (Y): 0.049 ----- ----- -1.483 ----- 0.654 RESID 159 (H): -0.823 ----- ----- 1.892 ----- 1.264 RESID 160 (P): ----- -0.099 ----- 1.410 ----- ----- RESID 161 (G): -5.455 ----- ----- -0.619 ----- 0.594 RESID 162 (C): 0.579 ----- ----- -0.130 ----- -1.030 RESID 163 (F): 2.818 ----- ----- -0.932 ----- 0.022 RESID 164 (V): -3.715 ----- ----- 0.079 ----- -0.119 RESID 165 (K): -1.250 ----- ----- -0.583 ----- -0.451 RESID 166 (N): -0.061 ----- ----- -0.048 ----- -0.245 RESID 167 (R): -0.933 ----- ----- 0.370 ----- -0.387 RESID 168 (E): -1.010 ----- ----- -0.395 ----- -0.127 RESID 169 (E): 2.273 ----- ----- 0.375 ----- -0.102 RESID 170 (L): -0.834 ----- ----- 0.048 ----- -0.037 RESID 171 (G): 0.485 ----- ----- -0.646 ----- 0.041 RESID 172 (F): 2.441 ----- ----- 1.689 ----- -0.042 RESID 173 (R): 1.553 ----- ----- -0.851 ----- -1.661 RESID 174 (P): ----- -0.330 ----- -0.088 ----- ----- RESID 175 (E): -4.323 ----- ----- -0.014 ----- 0.503 RESID 176 (Y): 2.917 ----- ----- -5.785 ----- 0.440 RESID 177 (S): -4.322 ----- ----- -0.637 ----- -1.500 RESID 178 (A): -2.449 ----- ----- -1.399 ----- -0.092 RESID 179 (S): -4.700 ----- ----- -0.878 ----- -0.766 RESID 180 (Q): -0.933 ----- ----- 0.188 ----- 0.331 RESID 181 (L): -1.977 ----- ----- -0.135 ----- 0.155 RESID 182 (K): 3.396 ----- ----- 0.593 ----- 0.351 RESID 183 (G): -0.997 ----- ----- -0.486 ----- 0.222 RESID 184 (F): -0.475 ----- ----- -0.375 ----- -0.019 RESID 185 (S): -6.894 ----- ----- -0.834 ----- -0.445 RESID 186 (L): -1.149 ----- ----- 0.256 ----- 0.014 RESID 187 (L): -1.283 ----- ----- 0.370 ----- -0.150 RESID 188 (A): -1.793 ----- ----- -0.396 ----- 0.351 RESID 189 (T): 1.156 ----- ----- -0.269 ----- 0.315 RESID 190 (E): -1.771 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.697 ----- ----- -0.296 ----- -0.636 RESID 192 (K): 0.822 ----- ----- 0.378 ----- 0.345 RESID 193 (E): -3.884 ----- ----- -0.865 ----- 0.074 RESID 194 (A): -0.699 ----- ----- -0.315 ----- -0.071 RESID 195 (L): -0.838 ----- ----- -0.585 ----- 0.361 RESID 196 (K): -0.355 ----- ----- -0.158 ----- 0.259 RESID 197 (K): -3.701 ----- ----- -0.930 ----- -0.512 RESID 198 (Q): -1.351 ----- ----- 0.027 ----- -0.375 RESID 199 (L): -4.610 ----- ----- -0.722 ----- -0.261 RESID 200 (P): ----- ----- ----- -0.359 ----- ----- RESID 201 (G): 0.810 ----- ----- -0.752 ----- -0.219 RESID 202 (V): 2.198 ----- ----- 0.679 ----- 0.421 RESID 203 (K): 0.796 ----- ----- -0.299 ----- -0.044 RESID 204 (S): 3.395 ----- ----- 0.135 ----- 0.716 RESID 205 (E): 2.439 ----- ----- -0.013 ----- -0.094 RESID 206 (G): 0.395 ----- ----- -0.239 ----- 0.212 RESID 207 (K): 0.247 ----- ----- -1.210 ----- -0.223 RESID 208 (R): 3.417 ----- ----- -0.085 ----- 0.629 RESID 209 (K): -0.351 ----- ----- -0.205 ----- -0.326 RESID 210 (G): -4.768 ----- ----- 0.028 ----- -0.282 RESID 211 (D): -2.299 ----- ----- -0.989 ----- -0.012 RESID 212 (E): -3.402 ----- ----- 0.125 ----- -0.242 RESID 213 (V): -3.185 ----- ----- -2.113 ----- 0.094 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 199 Average Difference: 0.855 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 4 Average Difference: 0.186 +/- 0.102 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 209 Average Difference: 0.392 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 199 Average Difference: -0.047 +/- 0.526 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.135 -0.086 RESID 4 (S): N 117.200 117.200 115.138 2.062 RESID 4 (S): CA 58.033 58.033 58.873 -0.840 RESID 4 (S): H 8.517 8.517 8.590 -0.073 RESID 5 (S): N 117.200 117.200 118.002 -0.802 RESID 5 (S): CA 57.862 57.862 57.539 0.323 RESID 5 (S): H 8.360 8.360 8.220 0.140 RESID 6 (D): N 122.367 122.367 123.899 -1.532 RESID 6 (D): CA 53.834 53.834 55.565 -1.731 RESID 6 (D): H 8.319 8.319 8.684 -0.365 RESID 7 (K): N 120.499 120.499 119.044 1.455 RESID 7 (K): CA 55.812 55.812 56.831 -1.019 RESID 7 (K): H 8.147 8.147 7.569 0.578 RESID 8 (L): N 123.053 123.053 121.844 1.209 RESID 8 (L): CA 55.461 55.461 54.887 0.574 RESID 8 (L): H 8.763 8.763 8.597 0.166 RESID 9 (Y): N 110.539 110.539 116.005 -5.466 RESID 9 (Y): CA 53.925 53.925 56.068 -2.143 RESID 9 (Y): H 6.704 6.704 7.452 -0.748 RESID 10 (R): N 120.781 120.781 120.505 0.276 RESID 10 (R): CA 54.084 54.084 54.761 -0.678 RESID 10 (R): H 8.290 8.290 8.817 -0.527 RESID 11 (V): N 122.794 122.794 124.656 -1.862 RESID 11 (V): CA 58.094 58.094 59.642 -1.548 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.216 -4.949 RESID 12 (E): CA 54.241 54.241 54.758 -0.517 RESID 12 (E): H 8.395 8.395 8.368 0.027 RESID 13 (Y): N 118.383 118.383 120.276 -1.893 RESID 13 (Y): CA 56.812 56.812 57.447 -0.634 RESID 13 (Y): H 7.798 7.798 8.355 -0.557 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.787 0.646 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.665 -0.479 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.004 3.790 RESID 16 (S): CA 56.576 56.576 56.538 0.039 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.679 2.299 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.269 -0.089 RESID 18 (R): H 8.473 8.473 7.568 0.905 RESID 19 (A): N 123.894 123.894 122.945 0.949 RESID 19 (A): CA 51.704 51.704 52.224 -0.520 RESID 19 (A): H 8.773 8.773 8.070 0.703 RESID 20 (S): N 116.692 116.692 117.975 -1.283 RESID 20 (S): CA 56.681 56.681 56.598 0.083 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.211 0.062 RESID 21 (C): CA 57.694 57.694 59.467 -1.773 RESID 21 (C): H 8.043 8.043 8.723 -0.680 RESID 22 (K): N 128.187 128.187 129.222 -1.035 RESID 22 (K): CA 55.880 55.880 57.592 -1.712 RESID 22 (K): H 8.556 8.556 8.147 0.409 RESID 23 (K): N 121.212 121.212 119.141 2.071 RESID 23 (K): CA 57.076 57.076 58.067 -0.991 RESID 23 (K): H 8.954 8.954 7.883 1.071 RESID 24 (C): N 116.990 116.990 116.899 0.091 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.146 0.013 RESID 25 (S): N 116.069 116.069 113.933 2.136 RESID 25 (S): CA 61.034 61.034 60.219 0.815 RESID 25 (S): H 8.079 8.079 8.265 -0.186 RESID 26 (E): N 120.600 120.600 122.487 -1.887 RESID 26 (E): CA 55.136 55.136 56.774 -1.638 RESID 26 (E): H 8.249 8.249 7.559 0.690 RESID 27 (S): N 116.320 116.320 115.784 0.536 RESID 27 (S): CA 58.834 58.834 58.780 0.054 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.541 3.054 RESID 28 (I): CA 58.173 58.173 58.664 -0.491 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.405 1.658 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.022 -0.002 RESID 31 (D): CA 57.374 57.374 56.276 1.098 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.688 1.058 RESID 32 (S): CA 58.427 58.427 58.352 0.075 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.467 0.121 RESID 34 (R): CA 53.495 53.495 54.080 -0.585 RESID 34 (R): H 9.076 9.076 8.589 0.487 RESID 35 (M): N 118.607 118.607 119.340 -0.733 RESID 35 (M): CA 53.003 53.003 54.373 -1.370 RESID 35 (M): H 8.521 8.521 8.648 -0.127 RESID 36 (A): N 123.494 123.494 122.037 1.457 RESID 36 (A): CA 49.299 49.299 50.059 -0.760 RESID 36 (A): H 9.440 9.440 8.805 0.635 RESID 37 (I): N 116.136 116.136 122.305 -6.169 RESID 37 (I): CA 59.805 59.805 59.715 0.090 RESID 37 (I): H 7.849 7.849 8.042 -0.193 RESID 38 (M): N 125.094 125.094 129.228 -4.134 RESID 38 (M): CA 52.292 52.292 56.184 -3.892 RESID 38 (M): H 8.242 8.242 8.384 -0.142 RESID 39 (V): N 121.400 121.400 117.967 3.433 RESID 39 (V): CA 59.383 59.383 59.542 -0.159 RESID 39 (V): H 8.523 8.523 8.015 0.508 RESID 40 (Q): N 123.935 123.935 124.557 -0.622 RESID 40 (Q): CA 55.578 55.578 56.084 -0.506 RESID 40 (Q): H 8.402 8.402 8.620 -0.218 RESID 42 (P): CA 62.881 62.881 64.125 -1.244 RESID 43 (M): N 116.094 116.094 116.869 -0.775 RESID 43 (M): CA 55.596 55.596 55.770 -0.174 RESID 43 (M): H 8.014 8.014 7.960 0.054 RESID 44 (F): N 115.285 115.285 114.297 0.988 RESID 44 (F): CA 54.826 54.826 55.828 -1.002 RESID 44 (F): H 7.038 7.038 7.008 0.030 RESID 45 (D): N 118.794 118.794 122.802 -4.008 RESID 45 (D): CA 53.162 53.162 55.202 -2.040 RESID 45 (D): H 8.373 8.373 8.596 -0.223 RESID 46 (G): N 110.990 110.990 110.717 0.273 RESID 46 (G): CA 44.234 44.234 44.882 -0.648 RESID 46 (G): H 7.382 7.382 8.032 -0.650 RESID 47 (K): N 116.894 116.894 121.305 -4.411 RESID 47 (K): CA 54.030 54.030 55.283 -1.253 RESID 47 (K): H 8.049 8.049 8.361 -0.312 RESID 48 (V): N 116.436 116.436 124.431 -7.995 RESID 48 (V): CA 56.703 56.703 59.440 -2.737 RESID 48 (V): H 8.920 8.920 8.664 0.256 RESID 49 (P): CA 61.596 61.596 61.416 0.180 RESID 50 (H): N 124.294 124.294 123.072 1.222 RESID 50 (H): CA 53.907 53.907 55.101 -1.194 RESID 50 (H): H 8.678 8.678 7.604 1.074 RESID 51 (W): N 121.479 121.479 124.413 -2.934 RESID 51 (W): CA 57.129 57.129 56.800 0.329 RESID 51 (W): H 8.756 8.756 8.168 0.588 RESID 52 (Y): N 114.163 114.163 115.634 -1.471 RESID 52 (Y): CA 56.066 56.066 57.396 -1.330 RESID 52 (Y): H 9.313 9.313 9.195 0.118 RESID 53 (H): N 118.763 118.763 120.696 -1.933 RESID 53 (H): CA 59.604 59.604 58.166 1.438 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.320 -1.282 RESID 54 (F): CA 63.458 63.458 62.484 0.974 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.959 -5.981 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.654 0.516 RESID 56 (C): N 119.739 119.739 121.592 -1.853 RESID 56 (C): CA 62.790 62.790 62.290 0.500 RESID 56 (C): H 7.016 7.016 8.314 -1.298 RESID 57 (F): N 117.761 117.761 121.740 -3.979 RESID 57 (F): CA 60.929 60.929 61.739 -0.810 RESID 57 (F): H 8.017 8.017 8.198 -0.181 RESID 58 (W): N 114.702 114.702 114.959 -0.257 RESID 58 (W): CA 56.453 56.453 58.158 -1.705 RESID 58 (W): H 6.496 6.496 7.628 -1.132 RESID 59 (K): N 117.393 117.393 118.270 -0.877 RESID 59 (K): CA 56.514 56.514 57.750 -1.236 RESID 59 (K): H 7.539 7.539 7.669 -0.130 RESID 60 (V): N 114.682 114.682 116.645 -1.963 RESID 60 (V): CA 62.105 62.105 62.651 -0.546 RESID 60 (V): H 7.072 7.072 7.188 -0.116 RESID 61 (G): N 105.827 105.827 106.935 -1.108 RESID 61 (G): CA 45.394 45.394 44.546 0.848 RESID 61 (G): H 7.428 7.428 7.376 0.052 RESID 62 (H): N 119.294 119.294 119.972 -0.678 RESID 62 (H): CA 55.540 55.540 56.409 -0.869 RESID 62 (H): H 7.560 7.560 7.267 0.293 RESID 63 (S): N 116.800 116.800 117.596 -0.796 RESID 63 (S): CA 57.052 57.052 57.914 -0.862 RESID 63 (S): H 8.374 8.374 8.625 -0.251 RESID 64 (I): N 125.724 125.724 121.757 3.967 RESID 64 (I): CA 60.192 60.192 61.383 -1.191 RESID 64 (I): H 8.765 8.765 8.744 0.021 RESID 65 (R): N 126.352 126.352 126.345 0.007 RESID 65 (R): CA 56.787 56.787 56.303 0.484 RESID 65 (R): H 8.989 8.989 8.797 0.192 RESID 66 (H): N 115.852 115.852 117.247 -1.395 RESID 66 (H): CA 51.801 51.801 52.693 -0.892 RESID 66 (H): H 8.828 8.828 7.892 0.936 RESID 67 (P): CA 65.218 65.218 65.304 -0.086 RESID 68 (D): N 110.757 110.757 115.997 -5.240 RESID 68 (D): CA 54.924 54.924 56.338 -1.414 RESID 68 (D): H 8.534 8.534 8.324 0.210 RESID 69 (V): N 114.622 114.622 113.254 1.368 RESID 69 (V): CA 62.228 62.228 63.187 -0.959 RESID 69 (V): H 7.165 7.165 7.188 -0.023 RESID 70 (E): N 115.759 115.759 118.404 -2.645 RESID 70 (E): CA 57.436 57.436 57.503 -0.067 RESID 70 (E): H 7.841 7.841 7.824 0.017 RESID 71 (V): N 117.015 117.015 118.897 -1.882 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.638 2.794 RESID 72 (D): CA 55.707 55.707 55.213 0.494 RESID 72 (D): H 9.015 9.015 8.913 0.102 RESID 73 (G): N 112.946 112.946 113.489 -0.543 RESID 73 (G): CA 44.920 44.920 46.144 -1.224 RESID 73 (G): H 8.675 8.675 8.759 -0.084 RESID 74 (F): N 122.533 122.533 123.142 -0.609 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.701 -3.547 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.915 -1.680 RESID 77 (L): CA 53.829 53.829 54.756 -0.927 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.738 -0.732 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.423 0.195 RESID 79 (W): N 124.564 124.564 124.718 -0.154 RESID 79 (W): CA 61.693 61.693 60.925 0.768 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.819 -0.334 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.125 2.151 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 119.001 2.052 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.248 0.064 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 118.898 -1.376 RESID 87 (K): CA 58.507 58.507 59.742 -1.236 RESID 87 (K): H 8.643 8.643 8.300 0.343 RESID 88 (T): N 116.017 116.017 115.903 0.114 RESID 88 (T): CA 66.081 66.081 65.847 0.234 RESID 88 (T): H 7.837 7.837 8.100 -0.263 RESID 89 (A): N 123.210 123.210 121.601 1.609 RESID 89 (A): CA 54.197 54.197 54.266 -0.069 RESID 89 (A): H 7.830 7.830 7.602 0.228 RESID 90 (E): N 116.765 116.765 118.257 -1.492 RESID 90 (E): CA 57.866 57.866 58.361 -0.495 RESID 90 (E): H 7.712 7.712 7.445 0.267 RESID 91 (A): N 120.568 120.568 121.706 -1.138 RESID 91 (A): CA 52.512 52.512 53.059 -0.547 RESID 91 (A): H 7.473 7.473 7.782 -0.309 RESID 92 (G): N 106.372 106.372 105.482 0.890 RESID 92 (G): CA 45.200 45.200 45.139 0.061 RESID 92 (G): H 7.896 7.896 7.975 -0.079 RESID 93 (G): N 106.355 106.355 109.480 -3.125 RESID 93 (G): CA 44.404 44.404 44.850 -0.446 RESID 93 (G): H 7.772 7.772 8.507 -0.735 RESID 94 (V): N 118.147 118.147 119.286 -1.139 RESID 94 (V): CA 61.921 61.921 62.234 -0.313 RESID 94 (V): H 7.838 7.838 7.983 -0.145 RESID 95 (T): N 116.905 116.905 118.286 -1.381 RESID 95 (T): CA 61.544 61.544 62.693 -1.149 RESID 95 (T): H 8.147 8.147 8.463 -0.316 RESID 96 (G): N 110.815 110.815 109.790 1.025 RESID 96 (G): CA 44.858 44.858 44.656 0.202 RESID 96 (G): H 8.318 8.318 8.150 0.168 RESID 97 (K): N 120.781 120.781 120.435 0.346 RESID 97 (K): CA 55.966 55.966 56.499 -0.533 RESID 97 (K): H 8.245 8.245 8.495 -0.250 RESID 98 (G): N 109.911 109.911 109.030 0.881 RESID 98 (G): CA 45.016 45.016 44.359 0.657 RESID 98 (G): H 8.485 8.485 7.907 0.578 RESID 99 (Q): N 119.745 119.745 119.067 0.678 RESID 99 (Q): CA 55.478 55.478 57.394 -1.916 RESID 99 (Q): H 8.291 8.291 8.602 -0.311 RESID 100 (D): N 120.767 120.767 116.790 3.977 RESID 100 (D): CA 54.258 54.258 53.256 1.002 RESID 100 (D): H 8.372 8.372 8.001 0.371 RESID 101 (G): N 108.642 108.642 107.886 0.756 RESID 101 (G): CA 45.087 45.087 44.724 0.363 RESID 101 (G): H 8.273 8.273 8.141 0.132 RESID 102 (I): N 119.653 119.653 121.255 -1.602 RESID 102 (I): CA 61.114 61.114 62.472 -1.358 RESID 102 (I): H 7.990 7.990 8.251 -0.261 RESID 103 (G): N 112.288 112.288 107.327 4.961 RESID 103 (G): CA 44.990 44.990 44.371 0.619 RESID 103 (G): H 8.517 8.517 7.650 0.867 RESID 104 (S): N 115.552 115.552 114.504 1.048 RESID 104 (S): CA 58.120 58.120 58.663 -0.543 RESID 104 (S): H 8.163 8.163 8.177 -0.014 RESID 105 (K): N 122.601 122.601 124.295 -1.694 RESID 105 (K): CA 56.058 56.058 55.472 0.586 RESID 105 (K): H 8.337 8.337 8.347 -0.010 RESID 106 (A): N 124.219 124.219 122.493 1.726 RESID 106 (A): CA 52.213 52.213 52.086 0.127 RESID 106 (A): H 8.153 8.153 7.655 0.498 RESID 107 (E): N 119.472 119.472 118.791 0.681 RESID 107 (E): CA 55.794 55.794 57.184 -1.390 RESID 107 (E): H 8.239 8.239 8.650 -0.411 RESID 108 (K): N 123.677 123.677 117.467 6.210 RESID 108 (K): CA 56.383 56.383 56.191 0.192 RESID 108 (K): H 8.605 8.605 8.015 0.590 RESID 109 (T): N 115.958 115.958 112.818 3.140 RESID 109 (T): CA 62.041 62.041 61.631 0.410 RESID 109 (T): H 8.021 8.021 8.232 -0.211 RESID 110 (L): N 127.056 127.056 125.934 1.122 RESID 110 (L): CA 54.258 54.258 55.124 -0.866 RESID 110 (L): H 8.920 8.920 8.245 0.675 RESID 111 (G): N 106.863 106.863 108.334 -1.471 RESID 111 (G): CA 45.622 45.622 45.181 0.441 RESID 111 (G): H 8.418 8.418 8.562 -0.144 RESID 112 (D): N 115.365 115.365 118.768 -3.403 RESID 112 (D): CA 53.565 53.565 54.110 -0.545 RESID 112 (D): H 8.680 8.680 8.332 0.348 RESID 113 (F): N 115.749 115.749 118.136 -2.387 RESID 113 (F): CA 56.112 56.112 56.235 -0.123 RESID 113 (F): H 7.232 7.232 7.610 -0.378 RESID 114 (A): N 123.603 123.603 124.482 -0.879 RESID 114 (A): CA 50.537 50.537 50.419 0.118 RESID 114 (A): H 8.392 8.392 8.787 -0.395 RESID 115 (A): N 118.473 118.473 122.507 -4.034 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.535 0.081 RESID 116 (E): N 114.847 114.847 121.077 -6.230 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.345 0.350 RESID 117 (Y): N 117.299 117.299 120.130 -2.831 RESID 117 (Y): CA 57.752 57.752 58.098 -0.346 RESID 117 (Y): H 7.921 7.921 8.425 -0.504 RESID 118 (A): N 124.586 124.586 126.345 -1.759 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.134 -2.282 RESID 119 (K): CA 58.120 58.120 58.622 -0.502 RESID 119 (K): H 6.659 6.659 8.645 -1.986 RESID 120 (S): N 112.350 112.350 108.461 3.889 RESID 120 (S): CA 56.997 56.997 57.279 -0.282 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.582 -4.588 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.213 3.781 RESID 123 (S): CA 57.611 57.611 57.900 -0.289 RESID 123 (S): H 9.424 9.424 7.664 1.760 RESID 124 (T): N 118.394 118.394 114.733 3.661 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.891 0.794 RESID 125 (C): N 126.502 126.502 126.573 -0.071 RESID 125 (C): CA 57.197 57.197 58.585 -1.388 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.603 0.791 RESID 126 (K): CA 55.136 55.136 56.483 -1.347 RESID 126 (K): H 8.638 8.638 7.999 0.639 RESID 127 (G): N 111.594 111.594 107.442 4.152 RESID 127 (G): CA 45.534 45.534 46.016 -0.482 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.430 -0.134 RESID 129 (M): CA 56.505 56.505 56.603 -0.098 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.747 -3.275 RESID 131 (K): CA 56.014 56.014 56.887 -0.873 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.665 -2.424 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.177 1.753 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.595 -0.322 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.796 0.014 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.091 -0.455 RESID 137 (V): CA 64.089 64.089 63.607 0.482 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.544 0.379 RESID 139 (L): N 121.615 121.615 121.755 -0.140 RESID 139 (L): CA 52.424 52.424 53.135 -0.711 RESID 139 (L): H 9.080 9.080 8.898 0.182 RESID 140 (S): N 115.766 115.766 112.560 3.206 RESID 140 (S): CA 54.504 54.504 57.152 -2.648 RESID 140 (S): H 9.278 9.278 8.708 0.570 RESID 141 (K): N 118.714 118.714 124.493 -5.779 RESID 141 (K): CA 54.680 54.680 54.378 0.302 RESID 141 (K): H 7.840 7.840 8.059 -0.219 RESID 142 (K): N 126.494 126.494 125.736 0.758 RESID 142 (K): CA 54.522 54.522 57.563 -3.041 RESID 142 (K): H 8.063 8.063 8.052 0.011 RESID 143 (M): N 119.894 119.894 124.456 -4.562 RESID 143 (M): CA 54.675 54.675 54.477 0.198 RESID 143 (M): H 8.804 8.804 8.631 0.173 RESID 144 (V): N 122.028 122.028 122.275 -0.247 RESID 144 (V): CA 61.645 61.645 60.601 1.044 RESID 144 (V): H 8.193 8.193 8.546 -0.353 RESID 145 (D): N 131.694 131.694 128.970 2.724 RESID 145 (D): CA 50.326 50.326 51.533 -1.207 RESID 145 (D): H 9.811 9.811 8.632 1.179 RESID 146 (P): HA 4.108 4.108 4.267 -0.159 RESID 146 (P): CA 64.107 64.107 64.343 -0.236 RESID 147 (E): N 115.294 115.294 116.649 -1.355 RESID 147 (E): CA 56.541 56.541 57.223 -0.682 RESID 147 (E): H 8.320 8.320 8.493 -0.173 RESID 148 (K): N 117.929 117.929 118.982 -1.053 RESID 148 (K): CA 53.097 53.097 53.386 -0.289 RESID 148 (K): H 7.660 7.660 7.355 0.305 RESID 149 (P): HA 4.233 4.233 4.396 -0.163 RESID 149 (P): CA 64.886 64.886 64.580 0.306 RESID 150 (Q): N 119.531 119.531 115.726 3.805 RESID 150 (Q): CA 56.883 56.883 57.752 -0.869 RESID 150 (Q): H 9.378 9.378 8.455 0.923 RESID 151 (L): N 117.441 117.441 117.646 -0.205 RESID 151 (L): CA 54.333 54.333 55.951 -1.618 RESID 151 (L): H 7.142 7.142 7.425 -0.283 RESID 152 (G): N 103.991 103.991 104.914 -0.923 RESID 152 (G): CA 44.272 44.272 44.674 -0.402 RESID 152 (G): H 7.441 7.441 7.443 -0.002 RESID 153 (M): N 120.094 120.094 121.129 -1.035 RESID 153 (M): CA 55.456 55.456 55.887 -0.431 RESID 153 (M): H 8.224 8.224 8.362 -0.138 RESID 154 (I): N 121.419 121.419 125.070 -3.651 RESID 154 (I): CA 58.867 58.867 59.340 -0.473 RESID 154 (I): H 8.168 8.168 8.697 -0.529 RESID 155 (D): N 118.739 118.739 127.972 -9.233 RESID 155 (D): CA 55.803 55.803 54.563 1.240 RESID 155 (D): H 7.966 7.966 8.577 -0.611 RESID 156 (R): N 123.603 123.603 124.271 -0.668 RESID 156 (R): CA 54.689 54.689 55.018 -0.329 RESID 156 (R): H 7.803 7.803 8.135 -0.332 RESID 157 (W): N 122.394 122.394 125.903 -3.509 RESID 157 (W): CA 56.769 56.769 56.424 0.345 RESID 157 (W): H 8.527 8.527 8.236 0.291 RESID 158 (Y): N 114.400 114.400 114.341 0.059 RESID 158 (Y): CA 56.389 56.389 57.858 -1.469 RESID 158 (Y): H 9.752 9.752 9.090 0.662 RESID 159 (H): N 120.603 120.603 121.403 -0.800 RESID 159 (H): CA 57.330 57.330 55.450 1.880 RESID 159 (H): H 9.511 9.511 8.244 1.267 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.737 -5.462 RESID 161 (G): CA 46.543 46.543 47.168 -0.625 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.299 -0.133 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.016 2.819 RESID 163 (F): CA 60.820 60.820 61.750 -0.930 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.592 -3.734 RESID 164 (V): CA 66.673 66.673 66.610 0.063 RESID 164 (V): H 8.235 8.235 8.366 -0.131 RESID 165 (K): N 118.473 118.473 119.715 -1.242 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.964 -0.453 RESID 166 (N): N 115.649 115.649 115.726 -0.077 RESID 166 (N): CA 52.635 52.635 52.680 -0.045 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.093 -0.948 RESID 167 (R): CA 60.481 60.481 60.133 0.348 RESID 167 (R): H 7.119 7.119 7.514 -0.395 RESID 168 (E): N 118.509 118.509 119.531 -1.022 RESID 168 (E): CA 59.103 59.103 59.508 -0.405 RESID 168 (E): H 8.424 8.424 8.560 -0.136 RESID 169 (E): N 122.739 122.739 120.587 2.152 RESID 169 (E): CA 58.892 58.892 58.617 0.275 RESID 169 (E): H 8.395 8.395 8.457 -0.062 RESID 170 (L): N 115.955 115.955 115.963 -0.008 RESID 170 (L): CA 54.925 54.925 54.901 0.023 RESID 170 (L): H 7.761 7.761 7.773 -0.012 RESID 171 (G): N 106.618 106.618 106.379 0.239 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.357 2.381 RESID 172 (F): CA 57.734 57.734 56.145 1.589 RESID 172 (F): H 8.125 8.125 8.210 -0.085 RESID 173 (R): N 126.794 126.794 125.252 1.542 RESID 173 (R): CA 55.154 55.154 55.995 -0.841 RESID 173 (R): H 5.925 5.925 7.576 -1.651 RESID 174 (P): HA 4.175 4.175 4.512 -0.337 RESID 174 (P): CA 65.163 65.163 65.251 -0.088 RESID 175 (E): N 112.619 112.619 117.003 -4.384 RESID 175 (E): CA 56.944 56.944 56.953 -0.009 RESID 175 (E): H 8.966 8.966 8.579 0.387 RESID 176 (Y): N 122.386 122.386 119.021 3.365 RESID 176 (Y): CA 52.993 52.993 58.776 -5.783 RESID 176 (Y): H 7.514 7.514 7.054 0.460 RESID 177 (S): N 112.252 112.252 116.611 -4.359 RESID 177 (S): CA 55.415 55.415 56.046 -0.631 RESID 177 (S): H 8.126 8.126 9.627 -1.501 RESID 178 (A): N 121.897 121.897 124.349 -2.452 RESID 178 (A): CA 53.959 53.959 55.364 -1.405 RESID 178 (A): H 8.449 8.449 8.546 -0.097 RESID 179 (S): N 106.363 106.363 111.072 -4.709 RESID 179 (S): CA 58.892 58.892 59.765 -0.873 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.274 -0.934 RESID 180 (Q): CA 55.953 55.953 55.759 0.194 RESID 180 (Q): H 7.598 7.598 7.262 0.336 RESID 181 (L): N 119.508 119.508 121.435 -1.927 RESID 181 (L): CA 55.136 55.136 55.227 -0.091 RESID 181 (L): H 7.652 7.652 7.483 0.169 RESID 182 (K): N 128.519 128.519 125.105 3.414 RESID 182 (K): CA 58.640 58.640 58.042 0.598 RESID 182 (K): H 9.088 9.088 8.690 0.398 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.385 -0.483 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.300 -0.473 RESID 184 (F): CA 61.614 61.614 61.993 -0.379 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.555 -6.902 RESID 185 (S): CA 60.578 60.578 61.413 -0.836 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.079 -1.280 RESID 187 (L): CA 54.130 54.130 53.754 0.376 RESID 187 (L): H 7.232 7.232 7.380 -0.148 RESID 188 (A): N 122.252 122.252 124.045 -1.793 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.787 1.152 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.248 -1.763 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.290 -0.709 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.672 -3.872 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.951 -0.711 RESID 194 (A): CA 54.811 54.811 55.129 -0.318 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.858 -0.849 RESID 195 (L): CA 57.254 57.254 57.847 -0.593 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.268 -0.349 RESID 196 (K): CA 59.454 59.454 59.614 -0.160 RESID 196 (K): H 8.421 8.421 8.164 0.257 RESID 197 (K): N 115.298 115.298 118.986 -3.688 RESID 197 (K): CA 58.085 58.085 59.013 -0.928 RESID 197 (K): H 7.322 7.322 7.834 -0.512 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.251 0.030 RESID 198 (Q): H 7.315 7.315 7.695 -0.380 RESID 199 (L): N 117.828 117.828 122.461 -4.633 RESID 199 (L): CA 51.380 51.380 52.115 -0.735 RESID 199 (L): H 8.025 8.025 8.296 -0.271 RESID 200 (P): CA 63.527 63.527 63.849 -0.322 RESID 201 (G): N 108.409 108.409 107.726 0.683 RESID 201 (G): CA 44.297 44.297 45.458 -1.161 RESID 201 (G): H 8.370 8.370 8.336 0.034 RESID 202 (V): N 120.044 120.044 123.093 -3.049 RESID 202 (V): CA 61.298 61.298 61.844 -0.547 RESID 202 (V): H 8.050 8.050 8.231 -0.181 RESID 203 (K): N 124.891 124.891 126.777 -1.886 RESID 203 (K): CA 55.636 55.636 55.885 -0.249 RESID 203 (K): H 8.350 8.350 8.416 -0.066 RESID 204 (S): N 117.895 117.895 117.829 0.066 RESID 204 (S): CA 57.849 57.849 58.252 -0.404 RESID 204 (S): H 8.375 8.375 8.600 -0.225 RESID 205 (E): N 123.136 123.136 124.331 -1.195 RESID 205 (E): CA 56.237 56.237 56.297 -0.060 RESID 205 (E): H 8.516 8.516 8.471 0.045 RESID 206 (G): N 109.546 109.546 113.152 -3.606 RESID 206 (G): CA 44.867 44.867 45.351 -0.484 RESID 206 (G): H 8.378 8.378 8.501 -0.123 RESID 207 (K): N 120.795 120.795 119.845 0.950 RESID 207 (K): CA 55.675 55.675 55.366 0.309 RESID 207 (K): H 8.120 8.120 7.909 0.211 RESID 208 (R): N 122.719 122.719 121.430 1.289 RESID 208 (R): CA 55.610 55.610 56.500 -0.890 RESID 208 (R): H 8.403 8.403 8.607 -0.204 RESID 209 (K): N 122.771 122.771 124.942 -2.171 RESID 209 (K): CA 56.294 56.294 56.539 -0.245 RESID 209 (K): H 8.344 8.344 8.278 0.066 RESID 210 (G): N 110.488 110.488 113.029 -2.541 RESID 210 (G): CA 45.060 45.060 44.995 0.065 RESID 210 (G): H 8.587 8.587 8.198 0.389 RESID 211 (D): N 120.011 120.011 120.447 -0.436 RESID 211 (D): CA 53.933 53.933 54.037 -0.104 RESID 211 (D): H 8.192 8.192 8.384 -0.192 RESID 212 (E): N 120.328 120.328 123.889 -3.561 RESID 212 (E): CA 56.435 56.435 56.283 0.152 RESID 212 (E): H 8.386 8.386 8.693 -0.307 RESID 213 (V): N 119.504 119.504 122.392 -2.888 RESID 213 (V): CA 61.539 61.539 61.421 0.118 RESID 213 (V): H 8.070 8.070 7.904 0.166 N HA C CA CB H RESID 4 (S): 2.062 ----- ----- -0.840 ----- -0.073 RESID 5 (S): -0.802 ----- ----- 0.323 ----- 0.140 RESID 6 (D): -1.532 ----- ----- -1.731 ----- -0.365 RESID 7 (K): 1.455 ----- ----- -1.019 ----- 0.578 RESID 8 (L): 1.209 ----- ----- 0.574 ----- 0.166 RESID 9 (Y): -5.466 ----- ----- -2.143 ----- -0.748 RESID 10 (R): 0.276 ----- ----- -0.678 ----- -0.527 RESID 11 (V): -1.862 ----- ----- -1.548 ----- 0.105 RESID 12 (E): -4.949 ----- ----- -0.517 ----- 0.027 RESID 13 (Y): -1.893 ----- ----- -0.634 ----- -0.557 RESID 14 (A): -1.771 ----- ----- 0.870 ----- 0.646 RESID 15 (K): -1.792 ----- ----- -0.479 ----- -1.950 RESID 16 (S): 3.790 ----- ----- 0.039 ----- 0.313 RESID 17 (G): 2.299 ----- ----- 0.112 ----- 0.427 RESID 18 (R): -4.663 ----- ----- -0.089 ----- 0.905 RESID 19 (A): 0.949 ----- ----- -0.520 ----- 0.703 RESID 20 (S): -1.283 ----- ----- 0.083 ----- 0.289 RESID 21 (C): 0.062 ----- ----- -1.773 ----- -0.680 RESID 22 (K): -1.035 ----- ----- -1.712 ----- 0.409 RESID 23 (K): 2.071 ----- ----- -0.991 ----- 1.071 RESID 24 (C): 0.091 ----- ----- 0.930 ----- 0.013 RESID 25 (S): 2.136 ----- ----- 0.815 ----- -0.186 RESID 26 (E): -1.887 ----- ----- -1.638 ----- 0.690 RESID 27 (S): 0.536 ----- ----- 0.054 ----- 0.058 RESID 28 (I): 3.054 ----- ----- -0.491 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.658 ----- ----- -0.186 ----- 0.424 RESID 31 (D): -0.002 ----- ----- 1.098 ----- 0.215 RESID 32 (S): 1.058 ----- ----- 0.075 ----- 0.135 RESID 33 (L): -2.443 ----- ----- 0.372 ----- 0.096 RESID 34 (R): 0.121 ----- ----- -0.585 ----- 0.487 RESID 35 (M): -0.733 ----- ----- -1.370 ----- -0.127 RESID 36 (A): 1.457 ----- ----- -0.760 ----- 0.635 RESID 37 (I): -6.169 ----- ----- 0.090 ----- -0.193 RESID 38 (M): -4.134 ----- ----- -3.892 ----- -0.142 RESID 39 (V): 3.433 ----- ----- -0.159 ----- 0.508 RESID 40 (Q): -0.622 ----- ----- -0.506 ----- -0.218 RESID 42 (P): ----- ----- ----- -1.244 ----- ----- RESID 43 (M): -0.775 ----- ----- -0.174 ----- 0.054 RESID 44 (F): 0.988 ----- ----- -1.002 ----- 0.030 RESID 45 (D): -4.008 ----- ----- -2.040 ----- -0.223 RESID 46 (G): 0.273 ----- ----- -0.648 ----- -0.650 RESID 47 (K): -4.411 ----- ----- -1.253 ----- -0.312 RESID 48 (V): -7.995 ----- ----- -2.737 ----- 0.256 RESID 49 (P): ----- ----- ----- 0.180 ----- ----- RESID 50 (H): 1.222 ----- ----- -1.194 ----- 1.074 RESID 51 (W): -2.934 ----- ----- 0.329 ----- 0.588 RESID 52 (Y): -1.471 ----- ----- -1.330 ----- 0.118 RESID 53 (H): -1.933 ----- ----- 1.438 ----- 0.419 RESID 54 (F): -1.282 ----- ----- 0.974 ----- 0.207 RESID 55 (S): -5.981 ----- ----- -0.465 ----- 0.516 RESID 56 (C): -1.853 ----- ----- 0.500 ----- -1.298 RESID 57 (F): -3.979 ----- ----- -0.810 ----- -0.181 RESID 58 (W): -0.257 ----- ----- -1.705 ----- -1.132 RESID 59 (K): -0.877 ----- ----- -1.236 ----- -0.130 RESID 60 (V): -1.963 ----- ----- -0.546 ----- -0.116 RESID 61 (G): -1.108 ----- ----- 0.848 ----- 0.052 RESID 62 (H): -0.678 ----- ----- -0.869 ----- 0.293 RESID 63 (S): -0.796 ----- ----- -0.862 ----- -0.251 RESID 64 (I): 3.967 ----- ----- -1.191 ----- 0.021 RESID 65 (R): 0.007 ----- ----- 0.484 ----- 0.192 RESID 66 (H): -1.395 ----- ----- -0.892 ----- 0.936 RESID 67 (P): ----- ----- ----- -0.086 ----- ----- RESID 68 (D): -5.240 ----- ----- -1.414 ----- 0.210 RESID 69 (V): 1.368 ----- ----- -0.959 ----- -0.023 RESID 70 (E): -2.645 ----- ----- -0.067 ----- 0.017 RESID 71 (V): -1.882 ----- ----- -0.801 ----- -0.097 RESID 72 (D): 2.794 ----- ----- 0.494 ----- 0.102 RESID 73 (G): -0.543 ----- ----- -1.224 ----- -0.084 RESID 74 (F): -0.609 ----- ----- 0.484 ----- -0.054 RESID 75 (S): -3.547 ----- ----- -0.486 ----- -0.156 RESID 76 (E): -1.135 ----- ----- -0.313 ----- -0.127 RESID 77 (L): -1.680 ----- ----- -0.927 ----- -0.227 RESID 78 (R): -0.732 ----- ----- 0.360 ----- 0.195 RESID 79 (W): -0.154 ----- ----- 0.768 ----- 0.049 RESID 80 (D): -0.334 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.967 ----- ----- -0.320 ----- -0.486 RESID 82 (Q): 2.151 ----- ----- 0.448 ----- 0.369 RESID 83 (Q): -3.901 ----- ----- -0.546 ----- -0.090 RESID 84 (K): -1.378 ----- ----- -0.718 ----- -0.546 RESID 85 (V): 2.052 ----- ----- -0.603 ----- 0.289 RESID 86 (K): -2.255 ----- ----- 0.064 ----- 0.250 RESID 87 (K): -1.376 ----- ----- -1.236 ----- 0.343 RESID 88 (T): 0.114 ----- ----- 0.234 ----- -0.263 RESID 89 (A): 1.609 ----- ----- -0.069 ----- 0.228 RESID 90 (E): -1.492 ----- ----- -0.495 ----- 0.267 RESID 91 (A): -1.138 ----- ----- -0.547 ----- -0.309 RESID 92 (G): 0.890 ----- ----- 0.061 ----- -0.079 RESID 93 (G): -3.125 ----- ----- -0.446 ----- -0.735 RESID 94 (V): -1.139 ----- ----- -0.313 ----- -0.145 RESID 95 (T): -1.381 ----- ----- -1.149 ----- -0.316 RESID 96 (G): 1.025 ----- ----- 0.202 ----- 0.168 RESID 97 (K): 0.346 ----- ----- -0.533 ----- -0.250 RESID 98 (G): 0.881 ----- ----- 0.657 ----- 0.578 RESID 99 (Q): 0.678 ----- ----- -1.916 ----- -0.311 RESID 100 (D): 3.977 ----- ----- 1.002 ----- 0.371 RESID 101 (G): 0.756 ----- ----- 0.363 ----- 0.132 RESID 102 (I): -1.602 ----- ----- -1.358 ----- -0.261 RESID 103 (G): 4.961 ----- ----- 0.619 ----- 0.867 RESID 104 (S): 1.048 ----- ----- -0.543 ----- -0.014 RESID 105 (K): -1.694 ----- ----- 0.586 ----- -0.010 RESID 106 (A): 1.726 ----- ----- 0.127 ----- 0.498 RESID 107 (E): 0.681 ----- ----- -1.390 ----- -0.411 RESID 108 (K): 6.210 ----- ----- 0.192 ----- 0.590 RESID 109 (T): 3.140 ----- ----- 0.410 ----- -0.211 RESID 110 (L): 1.122 ----- ----- -0.866 ----- 0.675 RESID 111 (G): -1.471 ----- ----- 0.441 ----- -0.144 RESID 112 (D): -3.403 ----- ----- -0.545 ----- 0.348 RESID 113 (F): -2.387 ----- ----- -0.123 ----- -0.378 RESID 114 (A): -0.879 ----- ----- 0.118 ----- -0.395 RESID 115 (A): -4.034 ----- ----- -0.554 ----- 0.081 RESID 116 (E): -6.230 ----- ----- -0.594 ----- 0.350 RESID 117 (Y): -2.831 ----- ----- -0.346 ----- -0.504 RESID 118 (A): -1.759 ----- ----- 0.584 ----- 0.590 RESID 119 (K): -2.282 ----- ----- -0.502 ----- -1.986 RESID 120 (S): 3.889 ----- ----- -0.282 ----- 0.170 RESID 122 (R): -4.588 ----- ----- 0.153 ----- 1.114 RESID 123 (S): 3.781 ----- ----- -0.289 ----- 1.760 RESID 124 (T): 3.661 ----- ----- -0.152 ----- 0.794 RESID 125 (C): -0.071 ----- ----- -1.388 ----- -0.226 RESID 126 (K): 0.791 ----- ----- -1.347 ----- 0.639 RESID 127 (G): 4.152 ----- ----- -0.482 ----- 1.492 RESID 128 (C): 2.057 ----- ----- 0.769 ----- 0.411 RESID 129 (M): -0.134 ----- ----- -0.098 ----- -0.075 RESID 130 (E): -0.922 ----- ----- -1.168 ----- 0.827 RESID 131 (K): -3.275 ----- ----- -0.873 ----- 0.013 RESID 132 (I): -2.424 ----- ----- -0.524 ----- 0.151 RESID 133 (E): 1.753 ----- ----- 1.081 ----- 0.159 RESID 134 (K): -1.221 ----- ----- -0.130 ----- -0.322 RESID 135 (G): -1.334 ----- ----- -0.014 ----- 0.014 RESID 136 (Q): -2.685 ----- ----- -1.711 ----- -0.191 RESID 137 (V): -0.455 ----- ----- 0.482 ----- 0.124 RESID 138 (R): -3.112 ----- ----- -0.987 ----- 0.379 RESID 139 (L): -0.140 ----- ----- -0.711 ----- 0.182 RESID 140 (S): 3.206 ----- ----- -2.648 ----- 0.570 RESID 141 (K): -5.779 ----- ----- 0.302 ----- -0.219 RESID 142 (K): 0.758 ----- ----- -3.041 ----- 0.011 RESID 143 (M): -4.562 ----- ----- 0.198 ----- 0.173 RESID 144 (V): -0.247 ----- ----- 1.044 ----- -0.353 RESID 145 (D): 2.724 ----- ----- -1.207 ----- 1.179 RESID 146 (P): ----- -0.159 ----- -0.236 ----- ----- RESID 147 (E): -1.355 ----- ----- -0.682 ----- -0.173 RESID 148 (K): -1.053 ----- ----- -0.289 ----- 0.305 RESID 149 (P): ----- -0.163 ----- 0.306 ----- ----- RESID 150 (Q): 3.805 ----- ----- -0.869 ----- 0.923 RESID 151 (L): -0.205 ----- ----- -1.618 ----- -0.283 RESID 152 (G): -0.923 ----- ----- -0.402 ----- -0.002 RESID 153 (M): -1.035 ----- ----- -0.431 ----- -0.138 RESID 154 (I): -3.651 ----- ----- -0.473 ----- -0.529 RESID 155 (D): -9.233 ----- ----- 1.240 ----- -0.611 RESID 156 (R): -0.668 ----- ----- -0.329 ----- -0.332 RESID 157 (W): -3.509 ----- ----- 0.345 ----- 0.291 RESID 158 (Y): 0.059 ----- ----- -1.469 ----- 0.662 RESID 159 (H): -0.800 ----- ----- 1.880 ----- 1.267 RESID 160 (P): ----- -0.102 ----- 1.409 ----- ----- RESID 161 (G): -5.462 ----- ----- -0.625 ----- 0.593 RESID 162 (C): 0.576 ----- ----- -0.133 ----- -1.033 RESID 163 (F): 2.819 ----- ----- -0.930 ----- 0.021 RESID 164 (V): -3.734 ----- ----- 0.063 ----- -0.131 RESID 165 (K): -1.242 ----- ----- -0.585 ----- -0.453 RESID 166 (N): -0.077 ----- ----- -0.045 ----- -0.247 RESID 167 (R): -0.948 ----- ----- 0.348 ----- -0.395 RESID 168 (E): -1.022 ----- ----- -0.405 ----- -0.136 RESID 169 (E): 2.152 ----- ----- 0.275 ----- -0.062 RESID 170 (L): -0.008 ----- ----- 0.023 ----- -0.012 RESID 171 (G): 0.239 ----- ----- -0.332 ----- 0.019 RESID 172 (F): 2.381 ----- ----- 1.589 ----- -0.085 RESID 173 (R): 1.542 ----- ----- -0.841 ----- -1.651 RESID 174 (P): ----- -0.337 ----- -0.088 ----- ----- RESID 175 (E): -4.384 ----- ----- -0.009 ----- 0.387 RESID 176 (Y): 3.365 ----- ----- -5.783 ----- 0.460 RESID 177 (S): -4.359 ----- ----- -0.631 ----- -1.501 RESID 178 (A): -2.452 ----- ----- -1.405 ----- -0.097 RESID 179 (S): -4.709 ----- ----- -0.873 ----- -0.768 RESID 180 (Q): -0.934 ----- ----- 0.194 ----- 0.336 RESID 181 (L): -1.927 ----- ----- -0.091 ----- 0.169 RESID 182 (K): 3.414 ----- ----- 0.598 ----- 0.398 RESID 183 (G): -0.998 ----- ----- -0.483 ----- 0.222 RESID 184 (F): -0.473 ----- ----- -0.379 ----- -0.021 RESID 185 (S): -6.902 ----- ----- -0.836 ----- -0.447 RESID 186 (L): -1.149 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.280 ----- ----- 0.376 ----- -0.148 RESID 188 (A): -1.793 ----- ----- -0.397 ----- 0.354 RESID 189 (T): 1.152 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.763 ----- ----- -0.348 ----- 0.852 RESID 191 (D): -0.709 ----- ----- -0.296 ----- -0.635 RESID 192 (K): 0.819 ----- ----- 0.373 ----- 0.344 RESID 193 (E): -3.872 ----- ----- -0.861 ----- 0.074 RESID 194 (A): -0.711 ----- ----- -0.318 ----- -0.072 RESID 195 (L): -0.849 ----- ----- -0.593 ----- 0.357 RESID 196 (K): -0.349 ----- ----- -0.160 ----- 0.257 RESID 197 (K): -3.688 ----- ----- -0.928 ----- -0.512 RESID 198 (Q): -1.346 ----- ----- 0.030 ----- -0.380 RESID 199 (L): -4.633 ----- ----- -0.735 ----- -0.271 RESID 200 (P): ----- ----- ----- -0.322 ----- ----- RESID 201 (G): 0.683 ----- ----- -1.161 ----- 0.034 RESID 202 (V): -3.049 ----- ----- -0.547 ----- -0.181 RESID 203 (K): -1.886 ----- ----- -0.249 ----- -0.066 RESID 204 (S): 0.066 ----- ----- -0.404 ----- -0.225 RESID 205 (E): -1.195 ----- ----- -0.060 ----- 0.045 RESID 206 (G): -3.606 ----- ----- -0.484 ----- -0.123 RESID 207 (K): 0.950 ----- ----- 0.309 ----- 0.211 RESID 208 (R): 1.289 ----- ----- -0.890 ----- -0.204 RESID 209 (K): -2.171 ----- ----- -0.245 ----- 0.066 RESID 210 (G): -2.541 ----- ----- 0.065 ----- 0.389 RESID 211 (D): -0.436 ----- ----- -0.104 ----- -0.192 RESID 212 (E): -3.561 ----- ----- 0.152 ----- -0.307 RESID 213 (V): -2.888 ----- ----- 0.118 ----- 0.166 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 199 Average Difference: 0.827 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 4 Average Difference: 0.190 +/- 0.102 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 209 Average Difference: 0.393 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 199 Average Difference: -0.041 +/- 0.522 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.143 -0.094 RESID 4 (S): N 117.200 117.200 115.461 1.739 RESID 4 (S): CA 58.033 58.033 57.858 0.175 RESID 4 (S): H 8.517 8.517 8.546 -0.029 RESID 5 (S): N 117.200 117.200 118.043 -0.843 RESID 5 (S): CA 57.862 57.862 58.129 -0.267 RESID 5 (S): H 8.360 8.360 8.287 0.073 RESID 6 (D): N 122.367 122.367 122.936 -0.569 RESID 6 (D): CA 53.834 53.834 55.053 -1.219 RESID 6 (D): H 8.319 8.319 8.701 -0.382 RESID 7 (K): N 120.499 120.499 119.549 0.950 RESID 7 (K): CA 55.812 55.812 56.746 -0.934 RESID 7 (K): H 8.147 8.147 7.631 0.516 RESID 8 (L): N 123.053 123.053 121.142 1.911 RESID 8 (L): CA 55.461 55.461 55.202 0.259 RESID 8 (L): H 8.763 8.763 8.579 0.184 RESID 9 (Y): N 110.539 110.539 116.039 -5.500 RESID 9 (Y): CA 53.925 53.925 56.194 -2.269 RESID 9 (Y): H 6.704 6.704 7.443 -0.739 RESID 10 (R): N 120.781 120.781 120.500 0.281 RESID 10 (R): CA 54.084 54.084 54.758 -0.674 RESID 10 (R): H 8.290 8.290 8.818 -0.528 RESID 11 (V): N 122.794 122.794 124.647 -1.853 RESID 11 (V): CA 58.094 58.094 59.638 -1.544 RESID 11 (V): H 8.878 8.878 8.771 0.107 RESID 12 (E): N 119.267 119.267 124.207 -4.940 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.364 0.031 RESID 13 (Y): N 118.383 118.383 120.274 -1.891 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.355 -0.557 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.047 0.874 RESID 14 (A): H 9.433 9.433 8.783 0.650 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.667 -0.481 RESID 15 (K): H 6.651 6.651 8.598 -1.947 RESID 16 (S): N 112.794 112.794 109.004 3.790 RESID 16 (S): CA 56.576 56.576 56.534 0.042 RESID 16 (S): H 7.692 7.692 7.377 0.315 RESID 17 (G): N 108.978 108.978 106.676 2.302 RESID 17 (G): CA 45.130 45.130 45.017 0.113 RESID 17 (G): H 9.094 9.094 8.665 0.429 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.274 -0.094 RESID 18 (R): H 8.473 8.473 7.566 0.907 RESID 19 (A): N 123.894 123.894 122.940 0.954 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.979 -1.287 RESID 20 (S): CA 56.681 56.681 56.597 0.084 RESID 20 (S): H 8.589 8.589 8.296 0.293 RESID 21 (C): N 125.273 125.273 125.217 0.056 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.219 -1.032 RESID 22 (K): CA 55.880 55.880 57.595 -1.715 RESID 22 (K): H 8.556 8.556 8.139 0.417 RESID 23 (K): N 121.212 121.212 119.141 2.071 RESID 23 (K): CA 57.076 57.076 58.078 -1.002 RESID 23 (K): H 8.954 8.954 7.883 1.071 RESID 24 (C): N 116.990 116.990 116.898 0.092 RESID 24 (C): CA 58.788 58.788 57.860 0.928 RESID 24 (C): H 8.159 8.159 8.148 0.011 RESID 25 (S): N 116.069 116.069 113.934 2.135 RESID 25 (S): CA 61.034 61.034 60.217 0.817 RESID 25 (S): H 8.079 8.079 8.263 -0.184 RESID 26 (E): N 120.600 120.600 122.481 -1.881 RESID 26 (E): CA 55.136 55.136 56.771 -1.635 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.783 0.537 RESID 27 (S): CA 58.834 58.834 58.782 0.052 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.545 3.050 RESID 28 (I): CA 58.173 58.173 58.662 -0.489 RESID 28 (I): H 8.420 8.420 9.038 -0.618 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.397 1.666 RESID 30 (K): CA 58.209 58.209 58.393 -0.184 RESID 30 (K): H 8.712 8.712 8.286 0.426 RESID 31 (D): N 120.020 120.020 120.022 -0.002 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.676 1.070 RESID 32 (S): CA 58.427 58.427 58.350 0.077 RESID 32 (S): H 7.906 7.906 7.767 0.139 RESID 33 (L): N 123.097 123.097 125.521 -2.424 RESID 33 (L): CA 55.794 55.794 55.414 0.380 RESID 33 (L): H 8.808 8.808 8.708 0.100 RESID 34 (R): N 124.588 124.588 124.456 0.132 RESID 34 (R): CA 53.495 53.495 54.071 -0.576 RESID 34 (R): H 9.076 9.076 8.585 0.491 RESID 35 (M): N 118.607 118.607 119.317 -0.710 RESID 35 (M): CA 53.003 53.003 54.359 -1.356 RESID 35 (M): H 8.521 8.521 8.627 -0.106 RESID 36 (A): N 123.494 123.494 122.023 1.471 RESID 36 (A): CA 49.299 49.299 50.013 -0.714 RESID 36 (A): H 9.440 9.440 8.789 0.651 RESID 37 (I): N 116.136 116.136 122.102 -5.966 RESID 37 (I): CA 59.805 59.805 59.831 -0.027 RESID 37 (I): H 7.849 7.849 8.017 -0.168 RESID 38 (M): N 125.094 125.094 129.196 -4.102 RESID 38 (M): CA 52.292 52.292 55.759 -3.467 RESID 38 (M): H 8.242 8.242 8.489 -0.247 RESID 39 (V): N 121.400 121.400 116.572 4.828 RESID 39 (V): CA 59.383 59.383 59.427 -0.044 RESID 39 (V): H 8.523 8.523 8.032 0.491 RESID 40 (Q): N 123.935 123.935 123.581 0.354 RESID 40 (Q): CA 55.578 55.578 55.367 0.211 RESID 40 (Q): H 8.402 8.402 8.643 -0.241 RESID 42 (P): CA 62.881 62.881 64.209 -1.328 RESID 43 (M): N 116.094 116.094 116.840 -0.746 RESID 43 (M): CA 55.596 55.596 55.751 -0.155 RESID 43 (M): H 8.014 8.014 7.871 0.143 RESID 44 (F): N 115.285 115.285 115.668 -0.383 RESID 44 (F): CA 54.826 54.826 55.444 -0.618 RESID 44 (F): H 7.038 7.038 7.027 0.011 RESID 45 (D): N 118.794 118.794 121.285 -2.491 RESID 45 (D): CA 53.162 53.162 54.472 -1.310 RESID 45 (D): H 8.373 8.373 8.581 -0.208 RESID 46 (G): N 110.990 110.990 110.420 0.570 RESID 46 (G): CA 44.234 44.234 45.058 -0.824 RESID 46 (G): H 7.382 7.382 7.930 -0.548 RESID 47 (K): N 116.894 116.894 121.173 -4.279 RESID 47 (K): CA 54.030 54.030 55.403 -1.373 RESID 47 (K): H 8.049 8.049 8.472 -0.423 RESID 48 (V): N 116.436 116.436 123.963 -7.527 RESID 48 (V): CA 56.703 56.703 59.066 -2.363 RESID 48 (V): H 8.920 8.920 8.712 0.208 RESID 49 (P): CA 61.596 61.596 61.356 0.240 RESID 50 (H): N 124.294 124.294 123.087 1.207 RESID 50 (H): CA 53.907 53.907 55.059 -1.152 RESID 50 (H): H 8.678 8.678 7.604 1.074 RESID 51 (W): N 121.479 121.479 124.398 -2.919 RESID 51 (W): CA 57.129 57.129 56.778 0.351 RESID 51 (W): H 8.756 8.756 8.152 0.604 RESID 52 (Y): N 114.163 114.163 115.614 -1.451 RESID 52 (Y): CA 56.066 56.066 57.367 -1.301 RESID 52 (Y): H 9.313 9.313 9.166 0.147 RESID 53 (H): N 118.763 118.763 120.684 -1.921 RESID 53 (H): CA 59.604 59.604 58.155 1.449 RESID 53 (H): H 8.838 8.838 8.409 0.429 RESID 54 (F): N 123.038 123.038 124.304 -1.266 RESID 54 (F): CA 63.458 63.458 62.472 0.986 RESID 54 (F): H 8.501 8.501 8.287 0.214 RESID 55 (S): N 108.978 108.978 114.953 -5.975 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.648 0.522 RESID 56 (C): N 119.739 119.739 121.590 -1.851 RESID 56 (C): CA 62.790 62.790 62.287 0.503 RESID 56 (C): H 7.016 7.016 8.310 -1.294 RESID 57 (F): N 117.761 117.761 121.668 -3.907 RESID 57 (F): CA 60.929 60.929 61.640 -0.711 RESID 57 (F): H 8.017 8.017 8.133 -0.116 RESID 58 (W): N 114.702 114.702 114.366 0.336 RESID 58 (W): CA 56.453 56.453 57.907 -1.454 RESID 58 (W): H 6.496 6.496 7.586 -1.090 RESID 59 (K): N 117.393 117.393 119.852 -2.459 RESID 59 (K): CA 56.514 56.514 58.084 -1.570 RESID 59 (K): H 7.539 7.539 7.679 -0.140 RESID 60 (V): N 114.682 114.682 117.788 -3.106 RESID 60 (V): CA 62.105 62.105 63.182 -1.077 RESID 60 (V): H 7.072 7.072 7.451 -0.379 RESID 61 (G): N 105.827 105.827 106.984 -1.157 RESID 61 (G): CA 45.394 45.394 44.520 0.874 RESID 61 (G): H 7.428 7.428 7.471 -0.043 RESID 62 (H): N 119.294 119.294 119.860 -0.566 RESID 62 (H): CA 55.540 55.540 56.166 -0.626 RESID 62 (H): H 7.560 7.560 7.361 0.199 RESID 63 (S): N 116.800 116.800 117.607 -0.807 RESID 63 (S): CA 57.052 57.052 57.581 -0.529 RESID 63 (S): H 8.374 8.374 8.544 -0.170 RESID 64 (I): N 125.724 125.724 121.724 4.000 RESID 64 (I): CA 60.192 60.192 61.427 -1.235 RESID 64 (I): H 8.765 8.765 8.738 0.027 RESID 65 (R): N 126.352 126.352 126.348 0.004 RESID 65 (R): CA 56.787 56.787 56.346 0.441 RESID 65 (R): H 8.989 8.989 8.795 0.194 RESID 66 (H): N 115.852 115.852 117.158 -1.306 RESID 66 (H): CA 51.801 51.801 52.912 -1.111 RESID 66 (H): H 8.828 8.828 7.811 1.017 RESID 67 (P): CA 65.218 65.218 65.308 -0.090 RESID 68 (D): N 110.757 110.757 116.371 -5.614 RESID 68 (D): CA 54.924 54.924 56.331 -1.407 RESID 68 (D): H 8.534 8.534 8.357 0.177 RESID 69 (V): N 114.622 114.622 113.430 1.192 RESID 69 (V): CA 62.228 62.228 63.257 -1.029 RESID 69 (V): H 7.165 7.165 7.212 -0.047 RESID 70 (E): N 115.759 115.759 118.418 -2.659 RESID 70 (E): CA 57.436 57.436 57.499 -0.063 RESID 70 (E): H 7.841 7.841 7.826 0.015 RESID 71 (V): N 117.015 117.015 118.914 -1.899 RESID 71 (V): CA 60.245 60.245 61.052 -0.807 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.648 2.784 RESID 72 (D): CA 55.707 55.707 55.197 0.510 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.496 -0.550 RESID 73 (G): CA 44.920 44.920 46.139 -1.219 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.141 -0.608 RESID 74 (F): CA 62.193 62.193 61.707 0.486 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.694 -3.540 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.922 -1.687 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.419 0.199 RESID 79 (W): N 124.564 124.564 124.722 -0.158 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.127 2.149 RESID 82 (Q): CA 59.376 59.376 58.928 0.448 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.997 2.056 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.473 -2.252 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.029 0.251 RESID 87 (K): N 117.522 117.522 119.026 -1.504 RESID 87 (K): CA 58.507 58.507 59.655 -1.148 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.491 0.526 RESID 88 (T): CA 66.081 66.081 66.128 -0.047 RESID 88 (T): H 7.837 7.837 8.163 -0.326 RESID 89 (A): N 123.210 123.210 121.430 1.780 RESID 89 (A): CA 54.197 54.197 54.248 -0.051 RESID 89 (A): H 7.830 7.830 7.585 0.245 RESID 90 (E): N 116.765 116.765 118.411 -1.646 RESID 90 (E): CA 57.866 57.866 58.185 -0.319 RESID 90 (E): H 7.712 7.712 7.482 0.230 RESID 91 (A): N 120.568 120.568 122.225 -1.657 RESID 91 (A): CA 52.512 52.512 52.795 -0.283 RESID 91 (A): H 7.473 7.473 7.752 -0.279 RESID 92 (G): N 106.372 106.372 110.645 -4.273 RESID 92 (G): CA 45.200 45.200 45.200 -0.000 RESID 92 (G): H 7.896 7.896 7.755 0.141 RESID 93 (G): N 106.355 106.355 109.345 -2.990 RESID 93 (G): CA 44.404 44.404 44.889 -0.485 RESID 93 (G): H 7.772 7.772 8.522 -0.750 RESID 94 (V): N 118.147 118.147 116.422 1.725 RESID 94 (V): CA 61.921 61.921 62.287 -0.366 RESID 94 (V): H 7.838 7.838 7.568 0.270 RESID 95 (T): N 116.905 116.905 117.423 -0.518 RESID 95 (T): CA 61.544 61.544 62.086 -0.542 RESID 95 (T): H 8.147 8.147 7.849 0.298 RESID 96 (G): N 110.815 110.815 110.489 0.326 RESID 96 (G): CA 44.858 44.858 45.989 -1.131 RESID 96 (G): H 8.318 8.318 8.323 -0.005 RESID 97 (K): N 120.781 120.781 119.328 1.453 RESID 97 (K): CA 55.966 55.966 57.295 -1.329 RESID 97 (K): H 8.245 8.245 8.729 -0.484 RESID 98 (G): N 109.911 109.911 107.710 2.201 RESID 98 (G): CA 45.016 45.016 45.164 -0.148 RESID 98 (G): H 8.485 8.485 7.731 0.754 RESID 99 (Q): N 119.745 119.745 121.445 -1.700 RESID 99 (Q): CA 55.478 55.478 55.805 -0.327 RESID 99 (Q): H 8.291 8.291 8.191 0.100 RESID 100 (D): N 120.767 120.767 122.920 -2.153 RESID 100 (D): CA 54.258 54.258 54.077 0.181 RESID 100 (D): H 8.372 8.372 8.566 -0.194 RESID 101 (G): N 108.642 108.642 111.341 -2.699 RESID 101 (G): CA 45.087 45.087 45.188 -0.101 RESID 101 (G): H 8.273 8.273 8.285 -0.012 RESID 102 (I): N 119.653 119.653 116.258 3.395 RESID 102 (I): CA 61.114 61.114 62.646 -1.532 RESID 102 (I): H 7.990 7.990 8.742 -0.752 RESID 103 (G): N 112.288 112.288 109.737 2.551 RESID 103 (G): CA 44.990 44.990 45.429 -0.439 RESID 103 (G): H 8.517 8.517 8.060 0.457 RESID 104 (S): N 115.552 115.552 114.804 0.748 RESID 104 (S): CA 58.120 58.120 58.370 -0.250 RESID 104 (S): H 8.163 8.163 8.319 -0.156 RESID 105 (K): N 122.601 122.601 122.105 0.496 RESID 105 (K): CA 56.058 56.058 56.668 -0.610 RESID 105 (K): H 8.337 8.337 8.161 0.176 RESID 106 (A): N 124.219 124.219 123.492 0.727 RESID 106 (A): CA 52.213 52.213 51.801 0.412 RESID 106 (A): H 8.153 8.153 7.599 0.554 RESID 107 (E): N 119.472 119.472 120.148 -0.676 RESID 107 (E): CA 55.794 55.794 56.394 -0.600 RESID 107 (E): H 8.239 8.239 8.644 -0.405 RESID 108 (K): N 123.677 123.677 120.926 2.751 RESID 108 (K): CA 56.383 56.383 55.683 0.700 RESID 108 (K): H 8.605 8.605 7.899 0.706 RESID 109 (T): N 115.958 115.958 115.788 0.170 RESID 109 (T): CA 62.041 62.041 61.051 0.990 RESID 109 (T): H 8.021 8.021 8.394 -0.373 RESID 110 (L): N 127.056 127.056 126.001 1.055 RESID 110 (L): CA 54.258 54.258 55.166 -0.908 RESID 110 (L): H 8.920 8.920 8.353 0.567 RESID 111 (G): N 106.863 106.863 108.490 -1.627 RESID 111 (G): CA 45.622 45.622 45.266 0.357 RESID 111 (G): H 8.418 8.418 8.553 -0.135 RESID 112 (D): N 115.365 115.365 118.186 -2.821 RESID 112 (D): CA 53.565 53.565 54.055 -0.490 RESID 112 (D): H 8.680 8.680 8.106 0.574 RESID 113 (F): N 115.749 115.749 118.244 -2.495 RESID 113 (F): CA 56.112 56.112 56.451 -0.339 RESID 113 (F): H 7.232 7.232 7.537 -0.305 RESID 114 (A): N 123.603 123.603 124.749 -1.146 RESID 114 (A): CA 50.537 50.537 50.369 0.168 RESID 114 (A): H 8.392 8.392 8.813 -0.421 RESID 115 (A): N 118.473 118.473 122.500 -4.027 RESID 115 (A): CA 50.203 50.203 50.761 -0.559 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.076 -6.229 RESID 116 (E): CA 54.311 54.311 54.910 -0.599 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.125 -2.826 RESID 117 (Y): CA 57.752 57.752 58.094 -0.342 RESID 117 (Y): H 7.921 7.921 8.424 -0.503 RESID 118 (A): N 124.586 124.586 126.346 -1.760 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.474 3.876 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.589 -4.595 RESID 122 (R): CA 56.532 56.532 56.379 0.153 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.213 3.781 RESID 123 (S): CA 57.611 57.611 57.903 -0.292 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.734 3.660 RESID 124 (T): CA 61.652 61.652 61.807 -0.155 RESID 124 (T): H 8.685 8.685 7.893 0.792 RESID 125 (C): N 126.502 126.502 126.580 -0.078 RESID 125 (C): CA 57.197 57.197 58.590 -1.393 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.611 0.783 RESID 126 (K): CA 55.136 55.136 56.491 -1.355 RESID 126 (K): H 8.638 8.638 8.009 0.629 RESID 127 (G): N 111.594 111.594 107.445 4.149 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.665 1.489 RESID 128 (C): N 119.591 119.591 117.539 2.052 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.445 -0.149 RESID 129 (M): CA 56.505 56.505 56.608 -0.102 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.484 0.826 RESID 131 (K): N 119.472 119.472 122.759 -3.287 RESID 131 (K): CA 56.014 56.014 56.892 -0.878 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.678 -2.437 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.179 1.751 RESID 133 (E): CA 56.198 56.198 55.110 1.088 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.436 -1.225 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.036 -1.333 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.882 -2.683 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.102 -0.466 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.762 -0.147 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.686 3.080 RESID 140 (S): CA 54.504 54.504 57.232 -2.728 RESID 140 (S): H 9.278 9.278 8.743 0.535 RESID 141 (K): N 118.714 118.714 124.679 -5.965 RESID 141 (K): CA 54.680 54.680 54.070 0.610 RESID 141 (K): H 7.840 7.840 8.122 -0.282 RESID 142 (K): N 126.494 126.494 124.757 1.737 RESID 142 (K): CA 54.522 54.522 57.374 -2.852 RESID 142 (K): H 8.063 8.063 8.202 -0.139 RESID 143 (M): N 119.894 119.894 122.614 -2.720 RESID 143 (M): CA 54.675 54.675 54.395 0.279 RESID 143 (M): H 8.804 8.804 8.696 0.108 RESID 144 (V): N 122.028 122.028 121.790 0.238 RESID 144 (V): CA 61.645 61.645 60.017 1.628 RESID 144 (V): H 8.193 8.193 8.493 -0.300 RESID 145 (D): N 131.694 131.694 127.928 3.766 RESID 145 (D): CA 50.326 50.326 50.455 -0.129 RESID 145 (D): H 9.811 9.811 8.584 1.227 RESID 146 (P): HA 4.108 4.108 4.301 -0.193 RESID 146 (P): CA 64.107 64.107 64.084 0.023 RESID 147 (E): N 115.294 115.294 117.817 -2.523 RESID 147 (E): CA 56.541 56.541 57.267 -0.726 RESID 147 (E): H 8.320 8.320 7.840 0.480 RESID 148 (K): N 117.929 117.929 118.907 -0.978 RESID 148 (K): CA 53.097 53.097 53.785 -0.688 RESID 148 (K): H 7.660 7.660 7.323 0.337 RESID 149 (P): HA 4.233 4.233 4.395 -0.162 RESID 149 (P): CA 64.886 64.886 64.540 0.346 RESID 150 (Q): N 119.531 119.531 115.481 4.050 RESID 150 (Q): CA 56.883 56.883 57.788 -0.904 RESID 150 (Q): H 9.378 9.378 8.412 0.966 RESID 151 (L): N 117.441 117.441 117.495 -0.054 RESID 151 (L): CA 54.333 54.333 55.610 -1.277 RESID 151 (L): H 7.142 7.142 7.426 -0.284 RESID 152 (G): N 103.991 103.991 104.853 -0.862 RESID 152 (G): CA 44.272 44.272 44.678 -0.406 RESID 152 (G): H 7.441 7.441 7.437 0.004 RESID 153 (M): N 120.094 120.094 121.311 -1.217 RESID 153 (M): CA 55.456 55.456 55.818 -0.362 RESID 153 (M): H 8.224 8.224 8.264 -0.040 RESID 154 (I): N 121.419 121.419 125.528 -4.109 RESID 154 (I): CA 58.867 58.867 59.343 -0.476 RESID 154 (I): H 8.168 8.168 8.699 -0.531 RESID 155 (D): N 118.739 118.739 128.323 -9.584 RESID 155 (D): CA 55.803 55.803 54.483 1.320 RESID 155 (D): H 7.966 7.966 8.562 -0.596 RESID 156 (R): N 123.603 123.603 124.233 -0.630 RESID 156 (R): CA 54.689 54.689 55.032 -0.343 RESID 156 (R): H 7.803 7.803 8.135 -0.332 RESID 157 (W): N 122.394 122.394 125.913 -3.519 RESID 157 (W): CA 56.769 56.769 56.439 0.330 RESID 157 (W): H 8.527 8.527 8.240 0.287 RESID 158 (Y): N 114.400 114.400 114.352 0.048 RESID 158 (Y): CA 56.389 56.389 57.861 -1.472 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.410 -0.807 RESID 159 (H): CA 57.330 57.330 55.453 1.877 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.737 -5.462 RESID 161 (G): CA 46.543 46.543 47.166 -0.623 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.635 0.572 RESID 162 (C): CA 62.166 62.166 62.298 -0.132 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.014 2.821 RESID 163 (F): CA 60.820 60.820 61.746 -0.926 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.592 -3.734 RESID 164 (V): CA 66.673 66.673 66.596 0.077 RESID 164 (V): H 8.235 8.235 8.363 -0.128 RESID 165 (K): N 118.473 118.473 119.714 -1.241 RESID 165 (K): CA 58.727 58.727 59.309 -0.582 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.723 -0.074 RESID 166 (N): CA 52.635 52.635 52.680 -0.045 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.089 -0.944 RESID 167 (R): CA 60.481 60.481 60.120 0.361 RESID 167 (R): H 7.119 7.119 7.511 -0.392 RESID 168 (E): N 118.509 118.509 119.520 -1.011 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 120.481 2.258 RESID 169 (E): CA 58.892 58.892 58.556 0.336 RESID 169 (E): H 8.395 8.395 8.471 -0.076 RESID 170 (L): N 115.955 115.955 116.054 -0.099 RESID 170 (L): CA 54.925 54.925 54.829 0.096 RESID 170 (L): H 7.761 7.761 7.747 0.014 RESID 171 (G): N 106.618 106.618 106.402 0.216 RESID 171 (G): CA 45.188 45.188 45.527 -0.339 RESID 171 (G): H 7.734 7.734 7.721 0.013 RESID 172 (F): N 123.738 123.738 121.315 2.423 RESID 172 (F): CA 57.734 57.734 56.050 1.685 RESID 172 (F): H 8.125 8.125 8.185 -0.060 RESID 173 (R): N 126.794 126.794 125.245 1.549 RESID 173 (R): CA 55.154 55.154 56.003 -0.849 RESID 173 (R): H 5.925 5.925 7.593 -1.668 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.247 -0.084 RESID 175 (E): N 112.619 112.619 117.021 -4.402 RESID 175 (E): CA 56.944 56.944 56.955 -0.011 RESID 175 (E): H 8.966 8.966 8.473 0.493 RESID 176 (Y): N 122.386 122.386 119.484 2.902 RESID 176 (Y): CA 52.993 52.993 58.791 -5.798 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.551 -4.299 RESID 177 (S): CA 55.415 55.415 56.047 -0.632 RESID 177 (S): H 8.126 8.126 9.623 -1.497 RESID 178 (A): N 121.897 121.897 124.344 -2.447 RESID 178 (A): CA 53.959 53.959 55.355 -1.396 RESID 178 (A): H 8.449 8.449 8.543 -0.094 RESID 179 (S): N 106.363 106.363 111.084 -4.721 RESID 179 (S): CA 58.892 58.892 59.773 -0.881 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.287 -0.947 RESID 180 (Q): CA 55.953 55.953 55.761 0.192 RESID 180 (Q): H 7.598 7.598 7.256 0.342 RESID 181 (L): N 119.508 119.508 121.434 -1.926 RESID 181 (L): CA 55.136 55.136 55.261 -0.124 RESID 181 (L): H 7.652 7.652 7.479 0.173 RESID 182 (K): N 128.519 128.519 125.111 3.408 RESID 182 (K): CA 58.640 58.640 58.039 0.601 RESID 182 (K): H 9.088 9.088 8.714 0.374 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.386 -0.484 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.297 -0.470 RESID 184 (F): CA 61.614 61.614 61.988 -0.374 RESID 184 (F): H 8.162 8.162 8.177 -0.015 RESID 185 (S): N 107.653 107.653 114.554 -6.901 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.438 0.260 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.083 -1.284 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.378 -0.146 RESID 188 (A): N 122.252 122.252 124.067 -1.815 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.397 0.356 RESID 189 (T): N 118.939 118.939 117.785 1.154 RESID 189 (T): CA 67.109 67.109 67.376 -0.267 RESID 189 (T): H 8.860 8.860 8.544 0.316 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.273 -0.692 RESID 191 (D): CA 57.005 57.005 57.298 -0.293 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.780 0.816 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.677 -3.877 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.847 -0.838 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.257 -0.338 RESID 196 (K): CA 59.454 59.454 59.608 -0.154 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 117.437 -2.139 RESID 197 (K): CA 58.085 58.085 58.677 -0.592 RESID 197 (K): H 7.322 7.322 7.835 -0.513 RESID 198 (Q): N 115.826 115.826 116.132 -0.306 RESID 198 (Q): CA 57.281 57.281 57.023 0.258 RESID 198 (Q): H 7.315 7.315 7.612 -0.297 RESID 199 (L): N 117.828 117.828 122.458 -4.630 RESID 199 (L): CA 51.380 51.380 52.093 -0.713 RESID 199 (L): H 8.025 8.025 8.287 -0.262 RESID 200 (P): CA 63.527 63.527 64.647 -1.120 RESID 201 (G): N 108.409 108.409 107.582 0.827 RESID 201 (G): CA 44.297 44.297 46.141 -1.844 RESID 201 (G): H 8.370 8.370 8.547 -0.177 RESID 202 (V): N 120.044 120.044 116.510 3.534 RESID 202 (V): CA 61.298 61.298 61.464 -0.166 RESID 202 (V): H 8.050 8.050 7.856 0.194 RESID 203 (K): N 124.891 124.891 122.076 2.815 RESID 203 (K): CA 55.636 55.636 56.668 -1.032 RESID 203 (K): H 8.350 8.350 8.490 -0.140 RESID 204 (S): N 117.895 117.895 113.326 4.569 RESID 204 (S): CA 57.849 57.849 58.109 -0.261 RESID 204 (S): H 8.375 8.375 7.809 0.566 RESID 205 (E): N 123.136 123.136 121.766 1.370 RESID 205 (E): CA 56.237 56.237 57.277 -1.040 RESID 205 (E): H 8.516 8.516 8.632 -0.116 RESID 206 (G): N 109.546 109.546 108.111 1.435 RESID 206 (G): CA 44.867 44.867 44.590 0.277 RESID 206 (G): H 8.378 8.378 7.666 0.712 RESID 207 (K): N 120.795 120.795 121.940 -1.145 RESID 207 (K): CA 55.675 55.675 55.735 -0.060 RESID 207 (K): H 8.120 8.120 8.415 -0.295 RESID 208 (R): N 122.719 122.719 123.435 -0.716 RESID 208 (R): CA 55.610 55.610 56.309 -0.699 RESID 208 (R): H 8.403 8.403 8.637 -0.234 RESID 209 (K): N 122.771 122.771 117.053 5.718 RESID 209 (K): CA 56.294 56.294 56.999 -0.706 RESID 209 (K): H 8.344 8.344 7.998 0.346 RESID 210 (G): N 110.488 110.488 109.669 0.819 RESID 210 (G): CA 45.060 45.060 45.100 -0.040 RESID 210 (G): H 8.587 8.587 8.573 0.014 RESID 211 (D): N 120.011 120.011 121.766 -1.755 RESID 211 (D): CA 53.933 53.933 53.585 0.348 RESID 211 (D): H 8.192 8.192 8.594 -0.402 RESID 212 (E): N 120.328 120.328 119.701 0.627 RESID 212 (E): CA 56.435 56.435 55.253 1.182 RESID 212 (E): H 8.386 8.386 8.343 0.043 RESID 213 (V): N 119.504 119.504 119.828 -0.324 RESID 213 (V): CA 61.539 61.539 62.682 -1.143 RESID 213 (V): H 8.070 8.070 8.506 -0.436 N HA C CA CB H RESID 4 (S): 1.739 ----- ----- 0.175 ----- -0.029 RESID 5 (S): -0.843 ----- ----- -0.267 ----- 0.073 RESID 6 (D): -0.569 ----- ----- -1.219 ----- -0.382 RESID 7 (K): 0.950 ----- ----- -0.934 ----- 0.516 RESID 8 (L): 1.911 ----- ----- 0.259 ----- 0.184 RESID 9 (Y): -5.500 ----- ----- -2.269 ----- -0.739 RESID 10 (R): 0.281 ----- ----- -0.674 ----- -0.528 RESID 11 (V): -1.853 ----- ----- -1.544 ----- 0.107 RESID 12 (E): -4.940 ----- ----- -0.518 ----- 0.031 RESID 13 (Y): -1.891 ----- ----- -0.632 ----- -0.557 RESID 14 (A): -1.771 ----- ----- 0.874 ----- 0.650 RESID 15 (K): -1.792 ----- ----- -0.481 ----- -1.947 RESID 16 (S): 3.790 ----- ----- 0.042 ----- 0.315 RESID 17 (G): 2.302 ----- ----- 0.113 ----- 0.429 RESID 18 (R): -4.663 ----- ----- -0.094 ----- 0.907 RESID 19 (A): 0.954 ----- ----- -0.513 ----- 0.708 RESID 20 (S): -1.287 ----- ----- 0.084 ----- 0.293 RESID 21 (C): 0.056 ----- ----- -1.774 ----- -0.676 RESID 22 (K): -1.032 ----- ----- -1.715 ----- 0.417 RESID 23 (K): 2.071 ----- ----- -1.002 ----- 1.071 RESID 24 (C): 0.092 ----- ----- 0.928 ----- 0.011 RESID 25 (S): 2.135 ----- ----- 0.817 ----- -0.184 RESID 26 (E): -1.881 ----- ----- -1.635 ----- 0.691 RESID 27 (S): 0.537 ----- ----- 0.052 ----- 0.060 RESID 28 (I): 3.050 ----- ----- -0.489 ----- -0.618 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.666 ----- ----- -0.184 ----- 0.426 RESID 31 (D): -0.002 ----- ----- 1.101 ----- 0.216 RESID 32 (S): 1.070 ----- ----- 0.077 ----- 0.139 RESID 33 (L): -2.424 ----- ----- 0.380 ----- 0.100 RESID 34 (R): 0.132 ----- ----- -0.576 ----- 0.491 RESID 35 (M): -0.710 ----- ----- -1.356 ----- -0.106 RESID 36 (A): 1.471 ----- ----- -0.714 ----- 0.651 RESID 37 (I): -5.966 ----- ----- -0.027 ----- -0.168 RESID 38 (M): -4.102 ----- ----- -3.467 ----- -0.247 RESID 39 (V): 4.828 ----- ----- -0.044 ----- 0.491 RESID 40 (Q): 0.354 ----- ----- 0.211 ----- -0.241 RESID 42 (P): ----- ----- ----- -1.328 ----- ----- RESID 43 (M): -0.746 ----- ----- -0.155 ----- 0.143 RESID 44 (F): -0.383 ----- ----- -0.618 ----- 0.011 RESID 45 (D): -2.491 ----- ----- -1.310 ----- -0.208 RESID 46 (G): 0.570 ----- ----- -0.824 ----- -0.548 RESID 47 (K): -4.279 ----- ----- -1.373 ----- -0.423 RESID 48 (V): -7.527 ----- ----- -2.363 ----- 0.208 RESID 49 (P): ----- ----- ----- 0.240 ----- ----- RESID 50 (H): 1.207 ----- ----- -1.152 ----- 1.074 RESID 51 (W): -2.919 ----- ----- 0.351 ----- 0.604 RESID 52 (Y): -1.451 ----- ----- -1.301 ----- 0.147 RESID 53 (H): -1.921 ----- ----- 1.449 ----- 0.429 RESID 54 (F): -1.266 ----- ----- 0.986 ----- 0.214 RESID 55 (S): -5.975 ----- ----- -0.462 ----- 0.522 RESID 56 (C): -1.851 ----- ----- 0.503 ----- -1.294 RESID 57 (F): -3.907 ----- ----- -0.711 ----- -0.116 RESID 58 (W): 0.336 ----- ----- -1.454 ----- -1.090 RESID 59 (K): -2.459 ----- ----- -1.570 ----- -0.140 RESID 60 (V): -3.106 ----- ----- -1.077 ----- -0.379 RESID 61 (G): -1.157 ----- ----- 0.874 ----- -0.043 RESID 62 (H): -0.566 ----- ----- -0.626 ----- 0.199 RESID 63 (S): -0.807 ----- ----- -0.529 ----- -0.170 RESID 64 (I): 4.000 ----- ----- -1.235 ----- 0.027 RESID 65 (R): 0.004 ----- ----- 0.441 ----- 0.194 RESID 66 (H): -1.306 ----- ----- -1.111 ----- 1.017 RESID 67 (P): ----- ----- ----- -0.090 ----- ----- RESID 68 (D): -5.614 ----- ----- -1.407 ----- 0.177 RESID 69 (V): 1.192 ----- ----- -1.029 ----- -0.047 RESID 70 (E): -2.659 ----- ----- -0.063 ----- 0.015 RESID 71 (V): -1.899 ----- ----- -0.807 ----- -0.099 RESID 72 (D): 2.784 ----- ----- 0.510 ----- 0.066 RESID 73 (G): -0.550 ----- ----- -1.219 ----- -0.085 RESID 74 (F): -0.608 ----- ----- 0.486 ----- -0.053 RESID 75 (S): -3.540 ----- ----- -0.486 ----- -0.156 RESID 76 (E): -1.132 ----- ----- -0.309 ----- -0.127 RESID 77 (L): -1.687 ----- ----- -0.930 ----- -0.226 RESID 78 (R): -0.735 ----- ----- 0.362 ----- 0.199 RESID 79 (W): -0.158 ----- ----- 0.767 ----- 0.050 RESID 80 (D): -0.336 ----- ----- -0.701 ----- 0.296 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.486 RESID 82 (Q): 2.149 ----- ----- 0.448 ----- 0.370 RESID 83 (Q): -3.899 ----- ----- -0.547 ----- -0.089 RESID 84 (K): -1.375 ----- ----- -0.718 ----- -0.545 RESID 85 (V): 2.056 ----- ----- -0.600 ----- 0.289 RESID 86 (K): -2.252 ----- ----- 0.070 ----- 0.251 RESID 87 (K): -1.504 ----- ----- -1.148 ----- 0.346 RESID 88 (T): 0.526 ----- ----- -0.047 ----- -0.326 RESID 89 (A): 1.780 ----- ----- -0.051 ----- 0.245 RESID 90 (E): -1.646 ----- ----- -0.319 ----- 0.230 RESID 91 (A): -1.657 ----- ----- -0.283 ----- -0.279 RESID 92 (G): -4.273 ----- ----- -0.000 ----- 0.141 RESID 93 (G): -2.990 ----- ----- -0.485 ----- -0.750 RESID 94 (V): 1.725 ----- ----- -0.366 ----- 0.270 RESID 95 (T): -0.518 ----- ----- -0.542 ----- 0.298 RESID 96 (G): 0.326 ----- ----- -1.131 ----- -0.005 RESID 97 (K): 1.453 ----- ----- -1.329 ----- -0.484 RESID 98 (G): 2.201 ----- ----- -0.148 ----- 0.754 RESID 99 (Q): -1.700 ----- ----- -0.327 ----- 0.100 RESID 100 (D): -2.153 ----- ----- 0.181 ----- -0.194 RESID 101 (G): -2.699 ----- ----- -0.101 ----- -0.012 RESID 102 (I): 3.395 ----- ----- -1.532 ----- -0.752 RESID 103 (G): 2.551 ----- ----- -0.439 ----- 0.457 RESID 104 (S): 0.748 ----- ----- -0.250 ----- -0.156 RESID 105 (K): 0.496 ----- ----- -0.610 ----- 0.176 RESID 106 (A): 0.727 ----- ----- 0.412 ----- 0.554 RESID 107 (E): -0.676 ----- ----- -0.600 ----- -0.405 RESID 108 (K): 2.751 ----- ----- 0.700 ----- 0.706 RESID 109 (T): 0.170 ----- ----- 0.990 ----- -0.373 RESID 110 (L): 1.055 ----- ----- -0.908 ----- 0.567 RESID 111 (G): -1.627 ----- ----- 0.357 ----- -0.135 RESID 112 (D): -2.821 ----- ----- -0.490 ----- 0.574 RESID 113 (F): -2.495 ----- ----- -0.339 ----- -0.305 RESID 114 (A): -1.146 ----- ----- 0.168 ----- -0.421 RESID 115 (A): -4.027 ----- ----- -0.559 ----- 0.078 RESID 116 (E): -6.229 ----- ----- -0.599 ----- 0.347 RESID 117 (Y): -2.826 ----- ----- -0.342 ----- -0.503 RESID 118 (A): -1.760 ----- ----- 0.582 ----- 0.592 RESID 119 (K): -2.285 ----- ----- -0.503 ----- -1.988 RESID 120 (S): 3.876 ----- ----- -0.284 ----- 0.169 RESID 122 (R): -4.595 ----- ----- 0.153 ----- 1.114 RESID 123 (S): 3.781 ----- ----- -0.292 ----- 1.759 RESID 124 (T): 3.660 ----- ----- -0.155 ----- 0.792 RESID 125 (C): -0.078 ----- ----- -1.393 ----- -0.229 RESID 126 (K): 0.783 ----- ----- -1.355 ----- 0.629 RESID 127 (G): 4.149 ----- ----- -0.485 ----- 1.489 RESID 128 (C): 2.052 ----- ----- 0.773 ----- 0.410 RESID 129 (M): -0.149 ----- ----- -0.102 ----- -0.078 RESID 130 (E): -0.918 ----- ----- -1.168 ----- 0.826 RESID 131 (K): -3.287 ----- ----- -0.878 ----- 0.012 RESID 132 (I): -2.437 ----- ----- -0.526 ----- 0.151 RESID 133 (E): 1.751 ----- ----- 1.088 ----- 0.159 RESID 134 (K): -1.225 ----- ----- -0.132 ----- -0.323 RESID 135 (G): -1.333 ----- ----- -0.015 ----- 0.012 RESID 136 (Q): -2.683 ----- ----- -1.711 ----- -0.193 RESID 137 (V): -0.466 ----- ----- 0.484 ----- 0.125 RESID 138 (R): -3.112 ----- ----- -0.986 ----- 0.377 RESID 139 (L): -0.147 ----- ----- -0.719 ----- 0.179 RESID 140 (S): 3.080 ----- ----- -2.728 ----- 0.535 RESID 141 (K): -5.965 ----- ----- 0.610 ----- -0.282 RESID 142 (K): 1.737 ----- ----- -2.852 ----- -0.139 RESID 143 (M): -2.720 ----- ----- 0.279 ----- 0.108 RESID 144 (V): 0.238 ----- ----- 1.628 ----- -0.300 RESID 145 (D): 3.766 ----- ----- -0.129 ----- 1.227 RESID 146 (P): ----- -0.193 ----- 0.023 ----- ----- RESID 147 (E): -2.523 ----- ----- -0.726 ----- 0.480 RESID 148 (K): -0.978 ----- ----- -0.688 ----- 0.337 RESID 149 (P): ----- -0.162 ----- 0.346 ----- ----- RESID 150 (Q): 4.050 ----- ----- -0.904 ----- 0.966 RESID 151 (L): -0.054 ----- ----- -1.277 ----- -0.284 RESID 152 (G): -0.862 ----- ----- -0.406 ----- 0.004 RESID 153 (M): -1.217 ----- ----- -0.362 ----- -0.040 RESID 154 (I): -4.109 ----- ----- -0.476 ----- -0.531 RESID 155 (D): -9.584 ----- ----- 1.320 ----- -0.596 RESID 156 (R): -0.630 ----- ----- -0.343 ----- -0.332 RESID 157 (W): -3.519 ----- ----- 0.330 ----- 0.287 RESID 158 (Y): 0.048 ----- ----- -1.472 ----- 0.655 RESID 159 (H): -0.807 ----- ----- 1.877 ----- 1.264 RESID 160 (P): ----- -0.101 ----- 1.411 ----- ----- RESID 161 (G): -5.462 ----- ----- -0.623 ----- 0.594 RESID 162 (C): 0.572 ----- ----- -0.132 ----- -1.033 RESID 163 (F): 2.821 ----- ----- -0.926 ----- 0.019 RESID 164 (V): -3.734 ----- ----- 0.077 ----- -0.128 RESID 165 (K): -1.241 ----- ----- -0.582 ----- -0.452 RESID 166 (N): -0.074 ----- ----- -0.045 ----- -0.246 RESID 167 (R): -0.944 ----- ----- 0.361 ----- -0.392 RESID 168 (E): -1.011 ----- ----- -0.399 ----- -0.131 RESID 169 (E): 2.258 ----- ----- 0.336 ----- -0.076 RESID 170 (L): -0.099 ----- ----- 0.096 ----- 0.014 RESID 171 (G): 0.216 ----- ----- -0.339 ----- 0.013 RESID 172 (F): 2.423 ----- ----- 1.685 ----- -0.060 RESID 173 (R): 1.549 ----- ----- -0.849 ----- -1.668 RESID 174 (P): ----- -0.331 ----- -0.084 ----- ----- RESID 175 (E): -4.402 ----- ----- -0.011 ----- 0.493 RESID 176 (Y): 2.902 ----- ----- -5.798 ----- 0.437 RESID 177 (S): -4.299 ----- ----- -0.632 ----- -1.497 RESID 178 (A): -2.447 ----- ----- -1.396 ----- -0.094 RESID 179 (S): -4.721 ----- ----- -0.881 ----- -0.766 RESID 180 (Q): -0.947 ----- ----- 0.192 ----- 0.342 RESID 181 (L): -1.926 ----- ----- -0.124 ----- 0.173 RESID 182 (K): 3.408 ----- ----- 0.601 ----- 0.374 RESID 183 (G): -0.995 ----- ----- -0.484 ----- 0.223 RESID 184 (F): -0.470 ----- ----- -0.374 ----- -0.015 RESID 185 (S): -6.901 ----- ----- -0.832 ----- -0.446 RESID 186 (L): -1.149 ----- ----- 0.260 ----- 0.015 RESID 187 (L): -1.284 ----- ----- 0.374 ----- -0.146 RESID 188 (A): -1.815 ----- ----- -0.397 ----- 0.356 RESID 189 (T): 1.154 ----- ----- -0.267 ----- 0.316 RESID 190 (E): -1.770 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.692 ----- ----- -0.293 ----- -0.635 RESID 192 (K): 0.816 ----- ----- 0.373 ----- 0.344 RESID 193 (E): -3.877 ----- ----- -0.861 ----- 0.076 RESID 194 (A): -0.707 ----- ----- -0.316 ----- -0.070 RESID 195 (L): -0.838 ----- ----- -0.587 ----- 0.360 RESID 196 (K): -0.338 ----- ----- -0.154 ----- 0.262 RESID 197 (K): -2.139 ----- ----- -0.592 ----- -0.513 RESID 198 (Q): -0.306 ----- ----- 0.258 ----- -0.297 RESID 199 (L): -4.630 ----- ----- -0.713 ----- -0.262 RESID 200 (P): ----- ----- ----- -1.120 ----- ----- RESID 201 (G): 0.827 ----- ----- -1.844 ----- -0.177 RESID 202 (V): 3.534 ----- ----- -0.166 ----- 0.194 RESID 203 (K): 2.815 ----- ----- -1.032 ----- -0.140 RESID 204 (S): 4.569 ----- ----- -0.261 ----- 0.566 RESID 205 (E): 1.370 ----- ----- -1.040 ----- -0.116 RESID 206 (G): 1.435 ----- ----- 0.277 ----- 0.712 RESID 207 (K): -1.145 ----- ----- -0.060 ----- -0.295 RESID 208 (R): -0.716 ----- ----- -0.699 ----- -0.234 RESID 209 (K): 5.718 ----- ----- -0.706 ----- 0.346 RESID 210 (G): 0.819 ----- ----- -0.040 ----- 0.014 RESID 211 (D): -1.755 ----- ----- 0.348 ----- -0.402 RESID 212 (E): 0.627 ----- ----- 1.182 ----- 0.043 RESID 213 (V): -0.324 ----- ----- -1.143 ----- -0.436 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 199 Average Difference: 0.693 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 4 Average Difference: 0.197 +/- 0.097 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 209 Average Difference: 0.386 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 199 Average Difference: -0.046 +/- 0.531 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.688 -0.638 RESID 4 (S): N 117.200 117.200 114.568 2.632 RESID 4 (S): CA 58.033 58.033 58.435 -0.402 RESID 4 (S): H 8.517 8.517 7.672 0.845 RESID 5 (S): N 117.200 117.200 115.906 1.294 RESID 5 (S): CA 57.862 57.862 58.981 -1.119 RESID 5 (S): H 8.360 8.360 8.421 -0.061 RESID 6 (D): N 122.367 122.367 118.132 4.235 RESID 6 (D): CA 53.834 53.834 53.646 0.188 RESID 6 (D): H 8.319 8.319 8.122 0.197 RESID 7 (K): N 120.499 120.499 120.915 -0.416 RESID 7 (K): CA 55.812 55.812 56.636 -0.824 RESID 7 (K): H 8.147 8.147 7.928 0.219 RESID 8 (L): N 123.053 123.053 121.486 1.567 RESID 8 (L): CA 55.461 55.461 54.664 0.797 RESID 8 (L): H 8.763 8.763 8.676 0.087 RESID 9 (Y): N 110.539 110.539 116.530 -5.991 RESID 9 (Y): CA 53.925 53.925 56.437 -2.512 RESID 9 (Y): H 6.704 6.704 7.449 -0.745 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.756 -0.672 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.654 -1.860 RESID 11 (V): CA 58.094 58.094 59.635 -1.541 RESID 11 (V): H 8.878 8.878 8.772 0.106 RESID 12 (E): N 119.267 119.267 124.196 -4.929 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.366 0.029 RESID 13 (Y): N 118.383 118.383 120.274 -1.891 RESID 13 (Y): CA 56.812 56.812 57.445 -0.633 RESID 13 (Y): H 7.798 7.798 8.353 -0.555 RESID 14 (A): N 125.582 125.582 127.360 -1.778 RESID 14 (A): CA 53.921 53.921 53.049 0.872 RESID 14 (A): H 9.433 9.433 8.785 0.648 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.677 -0.491 RESID 15 (K): H 6.651 6.651 8.601 -1.950 RESID 16 (S): N 112.794 112.794 109.063 3.731 RESID 16 (S): CA 56.576 56.576 56.566 0.010 RESID 16 (S): H 7.692 7.692 7.393 0.299 RESID 17 (G): N 108.978 108.978 106.764 2.214 RESID 17 (G): CA 45.130 45.130 45.000 0.130 RESID 17 (G): H 9.094 9.094 8.648 0.446 RESID 18 (R): N 115.194 115.194 119.928 -4.734 RESID 18 (R): CA 56.180 56.180 56.337 -0.157 RESID 18 (R): H 8.473 8.473 7.569 0.904 RESID 19 (A): N 123.894 123.894 122.876 1.018 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.070 0.703 RESID 20 (S): N 116.692 116.692 117.981 -1.289 RESID 20 (S): CA 56.681 56.681 56.594 0.087 RESID 20 (S): H 8.589 8.589 8.298 0.291 RESID 21 (C): N 125.273 125.273 125.219 0.054 RESID 21 (C): CA 57.694 57.694 59.479 -1.785 RESID 21 (C): H 8.043 8.043 8.723 -0.680 RESID 22 (K): N 128.187 128.187 129.217 -1.030 RESID 22 (K): CA 55.880 55.880 57.599 -1.719 RESID 22 (K): H 8.556 8.556 8.147 0.409 RESID 23 (K): N 121.212 121.212 119.071 2.141 RESID 23 (K): CA 57.076 57.076 58.078 -1.002 RESID 23 (K): H 8.954 8.954 7.887 1.067 RESID 24 (C): N 116.990 116.990 116.926 0.064 RESID 24 (C): CA 58.788 58.788 57.877 0.911 RESID 24 (C): H 8.159 8.159 8.146 0.013 RESID 25 (S): N 116.069 116.069 113.960 2.109 RESID 25 (S): CA 61.034 61.034 60.210 0.824 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.530 -1.930 RESID 26 (E): CA 55.136 55.136 56.822 -1.686 RESID 26 (E): H 8.249 8.249 7.571 0.678 RESID 27 (S): N 116.320 116.320 115.753 0.567 RESID 27 (S): CA 58.834 58.834 58.617 0.217 RESID 27 (S): H 8.712 8.712 8.647 0.065 RESID 28 (I): N 126.595 126.595 123.341 3.254 RESID 28 (I): CA 58.173 58.173 58.642 -0.469 RESID 28 (I): H 8.420 8.420 9.029 -0.609 RESID 29 (P): CA 62.579 62.579 62.191 0.388 RESID 30 (K): N 125.063 125.063 123.392 1.671 RESID 30 (K): CA 58.209 58.209 58.419 -0.210 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.024 -0.004 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.913 0.218 RESID 32 (S): N 115.746 115.746 114.665 1.081 RESID 32 (S): CA 58.427 58.427 58.344 0.083 RESID 32 (S): H 7.906 7.906 7.768 0.138 RESID 33 (L): N 123.097 123.097 125.535 -2.438 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.459 0.129 RESID 34 (R): CA 53.495 53.495 54.073 -0.578 RESID 34 (R): H 9.076 9.076 8.585 0.491 RESID 35 (M): N 118.607 118.607 119.319 -0.712 RESID 35 (M): CA 53.003 53.003 54.366 -1.363 RESID 35 (M): H 8.521 8.521 8.636 -0.115 RESID 36 (A): N 123.494 123.494 122.045 1.449 RESID 36 (A): CA 49.299 49.299 50.056 -0.757 RESID 36 (A): H 9.440 9.440 8.796 0.644 RESID 37 (I): N 116.136 116.136 122.176 -6.040 RESID 37 (I): CA 59.805 59.805 59.554 0.251 RESID 37 (I): H 7.849 7.849 7.977 -0.128 RESID 38 (M): N 125.094 125.094 129.240 -4.146 RESID 38 (M): CA 52.292 52.292 57.060 -4.768 RESID 38 (M): H 8.242 8.242 8.457 -0.215 RESID 39 (V): N 121.400 121.400 118.157 3.243 RESID 39 (V): CA 59.383 59.383 61.285 -1.902 RESID 39 (V): H 8.523 8.523 7.564 0.959 RESID 40 (Q): N 123.935 123.935 125.198 -1.263 RESID 40 (Q): CA 55.578 55.578 56.438 -0.860 RESID 40 (Q): H 8.402 8.402 8.639 -0.237 RESID 42 (P): CA 62.881 62.881 64.253 -1.372 RESID 43 (M): N 116.094 116.094 118.436 -2.342 RESID 43 (M): CA 55.596 55.596 55.252 0.345 RESID 43 (M): H 8.014 8.014 7.910 0.104 RESID 44 (F): N 115.285 115.285 113.729 1.556 RESID 44 (F): CA 54.826 54.826 55.689 -0.863 RESID 44 (F): H 7.038 7.038 7.025 0.013 RESID 45 (D): N 118.794 118.794 122.585 -3.791 RESID 45 (D): CA 53.162 53.162 55.127 -1.966 RESID 45 (D): H 8.373 8.373 8.661 -0.288 RESID 46 (G): N 110.990 110.990 110.763 0.227 RESID 46 (G): CA 44.234 44.234 44.986 -0.751 RESID 46 (G): H 7.382 7.382 8.245 -0.863 RESID 47 (K): N 116.894 116.894 121.642 -4.748 RESID 47 (K): CA 54.030 54.030 54.819 -0.789 RESID 47 (K): H 8.049 8.049 8.121 -0.072 RESID 48 (V): N 116.436 116.436 123.796 -7.360 RESID 48 (V): CA 56.703 56.703 58.914 -2.211 RESID 48 (V): H 8.920 8.920 8.754 0.166 RESID 49 (P): CA 61.596 61.596 61.380 0.216 RESID 50 (H): N 124.294 124.294 123.098 1.196 RESID 50 (H): CA 53.907 53.907 55.101 -1.194 RESID 50 (H): H 8.678 8.678 7.606 1.072 RESID 51 (W): N 121.479 121.479 124.385 -2.906 RESID 51 (W): CA 57.129 57.129 56.784 0.345 RESID 51 (W): H 8.756 8.756 8.157 0.599 RESID 52 (Y): N 114.163 114.163 115.604 -1.441 RESID 52 (Y): CA 56.066 56.066 57.388 -1.322 RESID 52 (Y): H 9.313 9.313 9.179 0.134 RESID 53 (H): N 118.763 118.763 120.693 -1.930 RESID 53 (H): CA 59.604 59.604 58.179 1.425 RESID 53 (H): H 8.838 8.838 8.414 0.424 RESID 54 (F): N 123.038 123.038 124.323 -1.285 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.291 0.210 RESID 55 (S): N 108.978 108.978 114.956 -5.978 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.594 -1.855 RESID 56 (C): CA 62.790 62.790 62.298 0.492 RESID 56 (C): H 7.016 7.016 8.315 -1.299 RESID 57 (F): N 117.761 117.761 121.723 -3.962 RESID 57 (F): CA 60.929 60.929 61.861 -0.931 RESID 57 (F): H 8.017 8.017 8.230 -0.213 RESID 58 (W): N 114.702 114.702 114.749 -0.047 RESID 58 (W): CA 56.453 56.453 58.292 -1.839 RESID 58 (W): H 6.496 6.496 7.594 -1.098 RESID 59 (K): N 117.393 117.393 118.695 -1.302 RESID 59 (K): CA 56.514 56.514 57.688 -1.174 RESID 59 (K): H 7.539 7.539 7.567 -0.028 RESID 60 (V): N 114.682 114.682 118.033 -3.351 RESID 60 (V): CA 62.105 62.105 63.199 -1.094 RESID 60 (V): H 7.072 7.072 7.402 -0.330 RESID 61 (G): N 105.827 105.827 106.435 -0.608 RESID 61 (G): CA 45.394 45.394 44.522 0.872 RESID 61 (G): H 7.428 7.428 7.432 -0.004 RESID 62 (H): N 119.294 119.294 119.027 0.267 RESID 62 (H): CA 55.540 55.540 56.251 -0.711 RESID 62 (H): H 7.560 7.560 7.193 0.367 RESID 63 (S): N 116.800 116.800 117.108 -0.308 RESID 63 (S): CA 57.052 57.052 57.181 -0.129 RESID 63 (S): H 8.374 8.374 8.468 -0.094 RESID 64 (I): N 125.724 125.724 123.323 2.401 RESID 64 (I): CA 60.192 60.192 60.848 -0.656 RESID 64 (I): H 8.765 8.765 8.777 -0.012 RESID 65 (R): N 126.352 126.352 127.452 -1.100 RESID 65 (R): CA 56.787 56.787 56.122 0.665 RESID 65 (R): H 8.989 8.989 8.748 0.241 RESID 66 (H): N 115.852 115.852 117.196 -1.344 RESID 66 (H): CA 51.801 51.801 52.695 -0.894 RESID 66 (H): H 8.828 8.828 7.940 0.888 RESID 67 (P): CA 65.218 65.218 65.320 -0.102 RESID 68 (D): N 110.757 110.757 116.359 -5.602 RESID 68 (D): CA 54.924 54.924 56.329 -1.405 RESID 68 (D): H 8.534 8.534 8.359 0.175 RESID 69 (V): N 114.622 114.622 113.309 1.313 RESID 69 (V): CA 62.228 62.228 63.551 -1.323 RESID 69 (V): H 7.165 7.165 7.205 -0.040 RESID 70 (E): N 115.759 115.759 119.323 -3.564 RESID 70 (E): CA 57.436 57.436 57.752 -0.315 RESID 70 (E): H 7.841 7.841 7.914 -0.073 RESID 71 (V): N 117.015 117.015 118.884 -1.869 RESID 71 (V): CA 60.245 60.245 61.052 -0.807 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.647 2.785 RESID 72 (D): CA 55.707 55.707 55.190 0.517 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.484 -0.538 RESID 73 (G): CA 44.920 44.920 46.143 -1.223 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.134 -0.601 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.711 -3.557 RESID 75 (S): CA 60.174 60.174 60.663 -0.489 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.301 -0.314 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.914 -1.679 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.656 0.359 RESID 78 (R): H 8.618 8.618 8.413 0.205 RESID 79 (W): N 124.564 124.564 124.731 -0.167 RESID 79 (W): CA 61.693 61.693 60.921 0.772 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.820 -0.335 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.690 -0.965 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.123 2.153 RESID 82 (Q): CA 59.376 59.376 58.927 0.449 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.641 -3.898 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.685 -0.087 RESID 84 (K): N 120.052 120.052 121.429 -1.377 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 118.997 2.056 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.352 -2.131 RESID 86 (K): CA 60.312 60.312 60.124 0.188 RESID 86 (K): H 8.280 8.280 8.007 0.273 RESID 87 (K): N 117.522 117.522 119.026 -1.504 RESID 87 (K): CA 58.507 58.507 59.664 -1.157 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 115.917 0.100 RESID 88 (T): CA 66.081 66.081 65.891 0.190 RESID 88 (T): H 7.837 7.837 8.098 -0.261 RESID 89 (A): N 123.210 123.210 121.460 1.750 RESID 89 (A): CA 54.197 54.197 54.279 -0.082 RESID 89 (A): H 7.830 7.830 7.582 0.248 RESID 90 (E): N 116.765 116.765 118.390 -1.625 RESID 90 (E): CA 57.866 57.866 58.096 -0.230 RESID 90 (E): H 7.712 7.712 7.489 0.223 RESID 91 (A): N 120.568 120.568 122.590 -2.022 RESID 91 (A): CA 52.512 52.512 53.023 -0.511 RESID 91 (A): H 7.473 7.473 7.851 -0.378 RESID 92 (G): N 106.372 106.372 104.815 1.557 RESID 92 (G): CA 45.200 45.200 44.676 0.524 RESID 92 (G): H 7.896 7.896 7.908 -0.012 RESID 93 (G): N 106.355 106.355 107.563 -1.208 RESID 93 (G): CA 44.404 44.404 44.716 -0.312 RESID 93 (G): H 7.772 7.772 8.262 -0.490 RESID 94 (V): N 118.147 118.147 120.191 -2.044 RESID 94 (V): CA 61.921 61.921 63.154 -1.233 RESID 94 (V): H 7.838 7.838 8.269 -0.431 RESID 95 (T): N 116.905 116.905 118.458 -1.553 RESID 95 (T): CA 61.544 61.544 61.518 0.026 RESID 95 (T): H 8.147 8.147 7.863 0.284 RESID 96 (G): N 110.815 110.815 109.415 1.400 RESID 96 (G): CA 44.858 44.858 45.224 -0.366 RESID 96 (G): H 8.318 8.318 8.366 -0.048 RESID 97 (K): N 120.781 120.781 121.784 -1.003 RESID 97 (K): CA 55.966 55.966 56.725 -0.759 RESID 97 (K): H 8.245 8.245 8.057 0.188 RESID 98 (G): N 109.911 109.911 112.532 -2.621 RESID 98 (G): CA 45.016 45.016 45.161 -0.145 RESID 98 (G): H 8.485 8.485 8.613 -0.128 RESID 99 (Q): N 119.745 119.745 119.526 0.219 RESID 99 (Q): CA 55.478 55.478 55.598 -0.120 RESID 99 (Q): H 8.291 8.291 7.948 0.343 RESID 100 (D): N 120.767 120.767 119.398 1.369 RESID 100 (D): CA 54.258 54.258 54.017 0.241 RESID 100 (D): H 8.372 8.372 8.416 -0.044 RESID 101 (G): N 108.642 108.642 110.998 -2.356 RESID 101 (G): CA 45.087 45.087 44.978 0.109 RESID 101 (G): H 8.273 8.273 8.091 0.182 RESID 102 (I): N 119.653 119.653 120.931 -1.278 RESID 102 (I): CA 61.114 61.114 61.171 -0.057 RESID 102 (I): H 7.990 7.990 8.211 -0.221 RESID 103 (G): N 112.288 112.288 108.308 3.980 RESID 103 (G): CA 44.990 44.990 44.745 0.245 RESID 103 (G): H 8.517 8.517 7.916 0.601 RESID 104 (S): N 115.552 115.552 117.029 -1.477 RESID 104 (S): CA 58.120 58.120 57.342 0.778 RESID 104 (S): H 8.163 8.163 8.217 -0.054 RESID 105 (K): N 122.601 122.601 121.410 1.191 RESID 105 (K): CA 56.058 56.058 57.051 -0.993 RESID 105 (K): H 8.337 8.337 8.583 -0.246 RESID 106 (A): N 124.219 124.219 128.667 -4.448 RESID 106 (A): CA 52.213 52.213 52.449 -0.236 RESID 106 (A): H 8.153 8.153 8.698 -0.545 RESID 107 (E): N 119.472 119.472 116.466 3.006 RESID 107 (E): CA 55.794 55.794 56.053 -0.260 RESID 107 (E): H 8.239 8.239 8.166 0.073 RESID 108 (K): N 123.677 123.677 122.373 1.304 RESID 108 (K): CA 56.383 56.383 56.401 -0.018 RESID 108 (K): H 8.605 8.605 8.816 -0.211 RESID 109 (T): N 115.958 115.958 112.347 3.611 RESID 109 (T): CA 62.041 62.041 63.088 -1.047 RESID 109 (T): H 8.021 8.021 8.114 -0.093 RESID 110 (L): N 127.056 127.056 126.125 0.931 RESID 110 (L): CA 54.258 54.258 55.175 -0.917 RESID 110 (L): H 8.920 8.920 8.093 0.827 RESID 111 (G): N 106.863 106.863 108.735 -1.872 RESID 111 (G): CA 45.622 45.622 45.448 0.174 RESID 111 (G): H 8.418 8.418 8.565 -0.147 RESID 112 (D): N 115.365 115.365 119.461 -4.096 RESID 112 (D): CA 53.565 53.565 54.169 -0.604 RESID 112 (D): H 8.680 8.680 8.327 0.353 RESID 113 (F): N 115.749 115.749 117.961 -2.212 RESID 113 (F): CA 56.112 56.112 56.341 -0.229 RESID 113 (F): H 7.232 7.232 7.530 -0.298 RESID 114 (A): N 123.603 123.603 124.631 -1.028 RESID 114 (A): CA 50.537 50.537 50.399 0.138 RESID 114 (A): H 8.392 8.392 8.813 -0.421 RESID 115 (A): N 118.473 118.473 122.503 -4.030 RESID 115 (A): CA 50.203 50.203 50.767 -0.564 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.077 -6.230 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.126 -2.827 RESID 117 (Y): CA 57.752 57.752 58.105 -0.353 RESID 117 (Y): H 7.921 7.921 8.424 -0.503 RESID 118 (A): N 124.586 124.586 126.345 -1.759 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.697 0.593 RESID 119 (K): N 121.852 121.852 124.130 -2.278 RESID 119 (K): CA 58.120 58.120 58.621 -0.501 RESID 119 (K): H 6.659 6.659 8.647 -1.988 RESID 120 (S): N 112.350 112.350 108.464 3.886 RESID 120 (S): CA 56.997 56.997 57.278 -0.281 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.586 -4.592 RESID 122 (R): CA 56.532 56.532 56.385 0.147 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.211 3.783 RESID 123 (S): CA 57.611 57.611 57.902 -0.291 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.733 3.661 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.570 -0.068 RESID 125 (C): CA 57.197 57.197 58.588 -1.391 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.603 0.791 RESID 126 (K): CA 55.136 55.136 56.487 -1.351 RESID 126 (K): H 8.638 8.638 8.005 0.633 RESID 127 (G): N 111.594 111.594 107.442 4.152 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.670 1.484 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.435 -0.139 RESID 129 (M): CA 56.505 56.505 56.603 -0.098 RESID 129 (M): H 8.163 8.163 8.242 -0.079 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.707 -1.173 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.744 -3.272 RESID 131 (K): CA 56.014 56.014 56.879 -0.865 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.654 -2.413 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.115 1.083 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.428 -1.217 RESID 134 (K): CA 57.971 57.971 58.099 -0.128 RESID 134 (K): H 8.273 8.273 8.595 -0.322 RESID 135 (G): N 113.703 113.703 115.033 -1.330 RESID 135 (G): CA 44.779 44.779 44.795 -0.017 RESID 135 (G): H 8.810 8.810 8.797 0.013 RESID 136 (Q): N 118.199 118.199 120.880 -2.681 RESID 136 (Q): CA 54.504 54.504 56.212 -1.708 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.091 -0.455 RESID 137 (V): CA 64.089 64.089 63.604 0.485 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.586 -3.116 RESID 138 (R): CA 53.214 53.214 54.200 -0.986 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.764 -0.149 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.579 3.187 RESID 140 (S): CA 54.504 54.504 57.184 -2.680 RESID 140 (S): H 9.278 9.278 8.734 0.544 RESID 141 (K): N 118.714 118.714 124.775 -6.061 RESID 141 (K): CA 54.680 54.680 54.498 0.181 RESID 141 (K): H 7.840 7.840 8.118 -0.278 RESID 142 (K): N 126.494 126.494 125.263 1.231 RESID 142 (K): CA 54.522 54.522 57.412 -2.890 RESID 142 (K): H 8.063 8.063 8.162 -0.099 RESID 143 (M): N 119.894 119.894 122.744 -2.850 RESID 143 (M): CA 54.675 54.675 55.181 -0.506 RESID 143 (M): H 8.804 8.804 8.629 0.175 RESID 144 (V): N 122.028 122.028 122.227 -0.199 RESID 144 (V): CA 61.645 61.645 60.504 1.141 RESID 144 (V): H 8.193 8.193 8.308 -0.115 RESID 145 (D): N 131.694 131.694 127.548 4.146 RESID 145 (D): CA 50.326 50.326 51.292 -0.966 RESID 145 (D): H 9.811 9.811 8.607 1.204 RESID 146 (P): HA 4.108 4.108 4.291 -0.183 RESID 146 (P): CA 64.107 64.107 64.460 -0.353 RESID 147 (E): N 115.294 115.294 116.958 -1.664 RESID 147 (E): CA 56.541 56.541 57.257 -0.716 RESID 147 (E): H 8.320 8.320 8.289 0.031 RESID 148 (K): N 117.929 117.929 119.402 -1.473 RESID 148 (K): CA 53.097 53.097 53.145 -0.048 RESID 148 (K): H 7.660 7.660 7.302 0.358 RESID 149 (P): HA 4.233 4.233 4.315 -0.082 RESID 149 (P): CA 64.886 64.886 64.477 0.409 RESID 150 (Q): N 119.531 119.531 116.110 3.421 RESID 150 (Q): CA 56.883 56.883 57.486 -0.603 RESID 150 (Q): H 9.378 9.378 8.395 0.983 RESID 151 (L): N 117.441 117.441 117.979 -0.538 RESID 151 (L): CA 54.333 54.333 55.912 -1.579 RESID 151 (L): H 7.142 7.142 7.448 -0.306 RESID 152 (G): N 103.991 103.991 104.496 -0.505 RESID 152 (G): CA 44.272 44.272 44.637 -0.365 RESID 152 (G): H 7.441 7.441 7.442 -0.001 RESID 153 (M): N 120.094 120.094 120.627 -0.533 RESID 153 (M): CA 55.456 55.456 56.009 -0.553 RESID 153 (M): H 8.224 8.224 8.308 -0.084 RESID 154 (I): N 121.419 121.419 125.515 -4.096 RESID 154 (I): CA 58.867 58.867 59.290 -0.423 RESID 154 (I): H 8.168 8.168 8.658 -0.490 RESID 155 (D): N 118.739 118.739 128.089 -9.350 RESID 155 (D): CA 55.803 55.803 54.562 1.241 RESID 155 (D): H 7.966 7.966 8.581 -0.615 RESID 156 (R): N 123.603 123.603 124.275 -0.672 RESID 156 (R): CA 54.689 54.689 55.034 -0.345 RESID 156 (R): H 7.803 7.803 8.147 -0.344 RESID 157 (W): N 122.394 122.394 125.904 -3.510 RESID 157 (W): CA 56.769 56.769 56.437 0.332 RESID 157 (W): H 8.527 8.527 8.242 0.286 RESID 158 (Y): N 114.400 114.400 114.338 0.062 RESID 158 (Y): CA 56.389 56.389 57.863 -1.474 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.407 -0.804 RESID 159 (H): CA 57.330 57.330 55.477 1.853 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.739 -5.464 RESID 161 (G): CA 46.543 46.543 47.168 -0.625 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.637 0.570 RESID 162 (C): CA 62.166 62.166 62.301 -0.135 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.014 2.821 RESID 163 (F): CA 60.820 60.820 61.747 -0.927 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.586 -3.728 RESID 164 (V): CA 66.673 66.673 66.600 0.073 RESID 164 (V): H 8.235 8.235 8.365 -0.130 RESID 165 (K): N 118.473 118.473 119.706 -1.233 RESID 165 (K): CA 58.727 58.727 59.306 -0.579 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.729 -0.080 RESID 166 (N): CA 52.635 52.635 52.674 -0.039 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.090 -0.945 RESID 167 (R): CA 60.481 60.481 60.121 0.360 RESID 167 (R): H 7.119 7.119 7.506 -0.387 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.503 -0.400 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.594 2.145 RESID 169 (E): CA 58.892 58.892 58.608 0.284 RESID 169 (E): H 8.395 8.395 8.462 -0.067 RESID 170 (L): N 115.955 115.955 115.939 0.016 RESID 170 (L): CA 54.925 54.925 54.890 0.035 RESID 170 (L): H 7.761 7.761 7.762 -0.001 RESID 171 (G): N 106.618 106.618 106.387 0.231 RESID 171 (G): CA 45.188 45.188 45.524 -0.336 RESID 171 (G): H 7.734 7.734 7.717 0.017 RESID 172 (F): N 123.738 123.738 121.311 2.427 RESID 172 (F): CA 57.734 57.734 56.049 1.685 RESID 172 (F): H 8.125 8.125 8.180 -0.055 RESID 173 (R): N 126.794 126.794 125.252 1.542 RESID 173 (R): CA 55.154 55.154 56.003 -0.849 RESID 173 (R): H 5.925 5.925 7.584 -1.659 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 117.043 -4.424 RESID 175 (E): CA 56.944 56.944 56.983 -0.039 RESID 175 (E): H 8.966 8.966 8.596 0.370 RESID 176 (Y): N 122.386 122.386 119.072 3.314 RESID 176 (Y): CA 52.993 52.993 58.780 -5.787 RESID 176 (Y): H 7.514 7.514 7.060 0.454 RESID 177 (S): N 112.252 112.252 116.558 -4.306 RESID 177 (S): CA 55.415 55.415 56.039 -0.624 RESID 177 (S): H 8.126 8.126 9.624 -1.498 RESID 178 (A): N 121.897 121.897 124.328 -2.431 RESID 178 (A): CA 53.959 53.959 55.351 -1.392 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.078 -4.715 RESID 179 (S): CA 58.892 58.892 59.767 -0.875 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.253 -0.913 RESID 180 (Q): CA 55.953 55.953 55.618 0.335 RESID 180 (Q): H 7.598 7.598 7.315 0.283 RESID 181 (L): N 119.508 119.508 121.415 -1.907 RESID 181 (L): CA 55.136 55.136 55.248 -0.112 RESID 181 (L): H 7.652 7.652 7.478 0.174 RESID 182 (K): N 128.519 128.519 125.227 3.292 RESID 182 (K): CA 58.640 58.640 58.065 0.575 RESID 182 (K): H 9.088 9.088 8.706 0.382 RESID 183 (G): N 113.965 113.965 115.000 -1.035 RESID 183 (G): CA 44.902 44.902 45.399 -0.497 RESID 183 (G): H 8.929 8.929 8.714 0.215 RESID 184 (F): N 122.827 122.827 123.290 -0.463 RESID 184 (F): CA 61.614 61.614 61.996 -0.382 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.550 -6.897 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.993 -1.155 RESID 186 (L): CA 54.698 54.698 54.438 0.260 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.036 -1.784 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.393 0.360 RESID 189 (T): N 118.939 118.939 117.770 1.169 RESID 189 (T): CA 67.109 67.109 67.376 -0.267 RESID 189 (T): H 8.860 8.860 8.544 0.316 RESID 190 (E): N 118.485 118.485 120.261 -1.776 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.278 -0.697 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.709 0.378 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.682 -3.882 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.942 -0.702 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.852 -0.843 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.258 -0.339 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.662 -3.364 RESID 197 (K): CA 58.085 58.085 59.123 -1.038 RESID 197 (K): H 7.322 7.322 7.853 -0.531 RESID 198 (Q): N 115.826 115.826 117.168 -1.342 RESID 198 (Q): CA 57.281 57.281 57.248 0.033 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.465 -4.637 RESID 199 (L): CA 51.380 51.380 52.101 -0.721 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 63.802 -0.275 RESID 201 (G): N 108.409 108.409 107.501 0.908 RESID 201 (G): CA 44.297 44.297 45.380 -1.083 RESID 201 (G): H 8.370 8.370 8.222 0.148 RESID 202 (V): N 120.044 120.044 122.764 -2.720 RESID 202 (V): CA 61.298 61.298 62.793 -1.495 RESID 202 (V): H 8.050 8.050 8.517 -0.467 RESID 203 (K): N 124.891 124.891 121.628 3.263 RESID 203 (K): CA 55.636 55.636 55.579 0.057 RESID 203 (K): H 8.350 8.350 8.006 0.344 RESID 204 (S): N 117.895 117.895 113.239 4.656 RESID 204 (S): CA 57.849 57.849 59.155 -1.306 RESID 204 (S): H 8.375 8.375 7.886 0.489 RESID 205 (E): N 123.136 123.136 121.805 1.331 RESID 205 (E): CA 56.237 56.237 56.817 -0.580 RESID 205 (E): H 8.516 8.516 8.729 -0.213 RESID 206 (G): N 109.546 109.546 108.779 0.767 RESID 206 (G): CA 44.867 44.867 45.311 -0.444 RESID 206 (G): H 8.378 8.378 8.548 -0.170 RESID 207 (K): N 120.795 120.795 120.907 -0.112 RESID 207 (K): CA 55.675 55.675 55.552 0.123 RESID 207 (K): H 8.120 8.120 7.915 0.205 RESID 208 (R): N 122.719 122.719 120.921 1.798 RESID 208 (R): CA 55.610 55.610 56.144 -0.534 RESID 208 (R): H 8.403 8.403 8.516 -0.113 RESID 209 (K): N 122.771 122.771 122.283 0.488 RESID 209 (K): CA 56.294 56.294 55.909 0.385 RESID 209 (K): H 8.344 8.344 8.725 -0.381 RESID 210 (G): N 110.488 110.488 108.364 2.124 RESID 210 (G): CA 45.060 45.060 44.282 0.777 RESID 210 (G): H 8.587 8.587 7.571 1.016 RESID 211 (D): N 120.011 120.011 121.235 -1.224 RESID 211 (D): CA 53.933 53.933 53.360 0.573 RESID 211 (D): H 8.192 8.192 8.130 0.062 RESID 212 (E): N 120.328 120.328 122.033 -1.705 RESID 212 (E): CA 56.435 56.435 56.234 0.201 RESID 212 (E): H 8.386 8.386 8.505 -0.119 RESID 213 (V): N 119.504 119.504 121.610 -2.106 RESID 213 (V): CA 61.539 61.539 63.768 -2.229 RESID 213 (V): H 8.070 8.070 8.451 -0.381 N HA C CA CB H RESID 4 (S): 2.632 ----- ----- -0.402 ----- 0.845 RESID 5 (S): 1.294 ----- ----- -1.119 ----- -0.061 RESID 6 (D): 4.235 ----- ----- 0.188 ----- 0.197 RESID 7 (K): -0.416 ----- ----- -0.824 ----- 0.219 RESID 8 (L): 1.567 ----- ----- 0.797 ----- 0.087 RESID 9 (Y): -5.991 ----- ----- -2.512 ----- -0.745 RESID 10 (R): 0.282 ----- ----- -0.672 ----- -0.531 RESID 11 (V): -1.860 ----- ----- -1.541 ----- 0.106 RESID 12 (E): -4.929 ----- ----- -0.519 ----- 0.029 RESID 13 (Y): -1.891 ----- ----- -0.633 ----- -0.555 RESID 14 (A): -1.778 ----- ----- 0.872 ----- 0.648 RESID 15 (K): -1.795 ----- ----- -0.491 ----- -1.950 RESID 16 (S): 3.731 ----- ----- 0.010 ----- 0.299 RESID 17 (G): 2.214 ----- ----- 0.130 ----- 0.446 RESID 18 (R): -4.734 ----- ----- -0.157 ----- 0.904 RESID 19 (A): 1.018 ----- ----- -0.513 ----- 0.703 RESID 20 (S): -1.289 ----- ----- 0.087 ----- 0.291 RESID 21 (C): 0.054 ----- ----- -1.785 ----- -0.680 RESID 22 (K): -1.030 ----- ----- -1.719 ----- 0.409 RESID 23 (K): 2.141 ----- ----- -1.002 ----- 1.067 RESID 24 (C): 0.064 ----- ----- 0.911 ----- 0.013 RESID 25 (S): 2.109 ----- ----- 0.824 ----- -0.183 RESID 26 (E): -1.930 ----- ----- -1.686 ----- 0.678 RESID 27 (S): 0.567 ----- ----- 0.217 ----- 0.065 RESID 28 (I): 3.254 ----- ----- -0.469 ----- -0.609 RESID 29 (P): ----- ----- ----- 0.388 ----- ----- RESID 30 (K): 1.671 ----- ----- -0.210 ----- 0.422 RESID 31 (D): -0.004 ----- ----- 1.101 ----- 0.218 RESID 32 (S): 1.081 ----- ----- 0.083 ----- 0.138 RESID 33 (L): -2.438 ----- ----- 0.370 ----- 0.097 RESID 34 (R): 0.129 ----- ----- -0.578 ----- 0.491 RESID 35 (M): -0.712 ----- ----- -1.363 ----- -0.115 RESID 36 (A): 1.449 ----- ----- -0.757 ----- 0.644 RESID 37 (I): -6.040 ----- ----- 0.251 ----- -0.128 RESID 38 (M): -4.146 ----- ----- -4.768 ----- -0.215 RESID 39 (V): 3.243 ----- ----- -1.902 ----- 0.959 RESID 40 (Q): -1.263 ----- ----- -0.860 ----- -0.237 RESID 42 (P): ----- ----- ----- -1.372 ----- ----- RESID 43 (M): -2.342 ----- ----- 0.345 ----- 0.104 RESID 44 (F): 1.556 ----- ----- -0.863 ----- 0.013 RESID 45 (D): -3.791 ----- ----- -1.966 ----- -0.288 RESID 46 (G): 0.227 ----- ----- -0.751 ----- -0.863 RESID 47 (K): -4.748 ----- ----- -0.789 ----- -0.072 RESID 48 (V): -7.360 ----- ----- -2.211 ----- 0.166 RESID 49 (P): ----- ----- ----- 0.216 ----- ----- RESID 50 (H): 1.196 ----- ----- -1.194 ----- 1.072 RESID 51 (W): -2.906 ----- ----- 0.345 ----- 0.599 RESID 52 (Y): -1.441 ----- ----- -1.322 ----- 0.134 RESID 53 (H): -1.930 ----- ----- 1.425 ----- 0.424 RESID 54 (F): -1.285 ----- ----- 0.977 ----- 0.210 RESID 55 (S): -5.978 ----- ----- -0.462 ----- 0.517 RESID 56 (C): -1.855 ----- ----- 0.492 ----- -1.299 RESID 57 (F): -3.962 ----- ----- -0.931 ----- -0.213 RESID 58 (W): -0.047 ----- ----- -1.839 ----- -1.098 RESID 59 (K): -1.302 ----- ----- -1.174 ----- -0.028 RESID 60 (V): -3.351 ----- ----- -1.094 ----- -0.330 RESID 61 (G): -0.608 ----- ----- 0.872 ----- -0.004 RESID 62 (H): 0.267 ----- ----- -0.711 ----- 0.367 RESID 63 (S): -0.308 ----- ----- -0.129 ----- -0.094 RESID 64 (I): 2.401 ----- ----- -0.656 ----- -0.012 RESID 65 (R): -1.100 ----- ----- 0.665 ----- 0.241 RESID 66 (H): -1.344 ----- ----- -0.894 ----- 0.888 RESID 67 (P): ----- ----- ----- -0.102 ----- ----- RESID 68 (D): -5.602 ----- ----- -1.405 ----- 0.175 RESID 69 (V): 1.313 ----- ----- -1.323 ----- -0.040 RESID 70 (E): -3.564 ----- ----- -0.315 ----- -0.073 RESID 71 (V): -1.869 ----- ----- -0.807 ----- -0.099 RESID 72 (D): 2.785 ----- ----- 0.517 ----- 0.065 RESID 73 (G): -0.538 ----- ----- -1.223 ----- -0.086 RESID 74 (F): -0.601 ----- ----- 0.487 ----- -0.055 RESID 75 (S): -3.557 ----- ----- -0.489 ----- -0.158 RESID 76 (E): -1.134 ----- ----- -0.314 ----- -0.126 RESID 77 (L): -1.679 ----- ----- -0.931 ----- -0.226 RESID 78 (R): -0.734 ----- ----- 0.359 ----- 0.205 RESID 79 (W): -0.167 ----- ----- 0.772 ----- 0.050 RESID 80 (D): -0.335 ----- ----- -0.702 ----- 0.296 RESID 81 (D): -0.965 ----- ----- -0.320 ----- -0.486 RESID 82 (Q): 2.153 ----- ----- 0.449 ----- 0.369 RESID 83 (Q): -3.898 ----- ----- -0.546 ----- -0.087 RESID 84 (K): -1.377 ----- ----- -0.718 ----- -0.544 RESID 85 (V): 2.056 ----- ----- -0.601 ----- 0.287 RESID 86 (K): -2.131 ----- ----- 0.188 ----- 0.273 RESID 87 (K): -1.504 ----- ----- -1.157 ----- 0.345 RESID 88 (T): 0.100 ----- ----- 0.190 ----- -0.261 RESID 89 (A): 1.750 ----- ----- -0.082 ----- 0.248 RESID 90 (E): -1.625 ----- ----- -0.230 ----- 0.223 RESID 91 (A): -2.022 ----- ----- -0.511 ----- -0.378 RESID 92 (G): 1.557 ----- ----- 0.524 ----- -0.012 RESID 93 (G): -1.208 ----- ----- -0.312 ----- -0.490 RESID 94 (V): -2.044 ----- ----- -1.233 ----- -0.431 RESID 95 (T): -1.553 ----- ----- 0.026 ----- 0.284 RESID 96 (G): 1.400 ----- ----- -0.366 ----- -0.048 RESID 97 (K): -1.003 ----- ----- -0.759 ----- 0.188 RESID 98 (G): -2.621 ----- ----- -0.145 ----- -0.128 RESID 99 (Q): 0.219 ----- ----- -0.120 ----- 0.343 RESID 100 (D): 1.369 ----- ----- 0.241 ----- -0.044 RESID 101 (G): -2.356 ----- ----- 0.109 ----- 0.182 RESID 102 (I): -1.278 ----- ----- -0.057 ----- -0.221 RESID 103 (G): 3.980 ----- ----- 0.245 ----- 0.601 RESID 104 (S): -1.477 ----- ----- 0.778 ----- -0.054 RESID 105 (K): 1.191 ----- ----- -0.993 ----- -0.246 RESID 106 (A): -4.448 ----- ----- -0.236 ----- -0.545 RESID 107 (E): 3.006 ----- ----- -0.260 ----- 0.073 RESID 108 (K): 1.304 ----- ----- -0.018 ----- -0.211 RESID 109 (T): 3.611 ----- ----- -1.047 ----- -0.093 RESID 110 (L): 0.931 ----- ----- -0.917 ----- 0.827 RESID 111 (G): -1.872 ----- ----- 0.174 ----- -0.147 RESID 112 (D): -4.096 ----- ----- -0.604 ----- 0.353 RESID 113 (F): -2.212 ----- ----- -0.229 ----- -0.298 RESID 114 (A): -1.028 ----- ----- 0.138 ----- -0.421 RESID 115 (A): -4.030 ----- ----- -0.564 ----- 0.078 RESID 116 (E): -6.230 ----- ----- -0.597 ----- 0.349 RESID 117 (Y): -2.827 ----- ----- -0.353 ----- -0.503 RESID 118 (A): -1.759 ----- ----- 0.582 ----- 0.593 RESID 119 (K): -2.278 ----- ----- -0.501 ----- -1.988 RESID 120 (S): 3.886 ----- ----- -0.281 ----- 0.170 RESID 122 (R): -4.592 ----- ----- 0.147 ----- 1.113 RESID 123 (S): 3.783 ----- ----- -0.291 ----- 1.759 RESID 124 (T): 3.661 ----- ----- -0.156 ----- 0.791 RESID 125 (C): -0.068 ----- ----- -1.391 ----- -0.230 RESID 126 (K): 0.791 ----- ----- -1.351 ----- 0.633 RESID 127 (G): 4.152 ----- ----- -0.486 ----- 1.484 RESID 128 (C): 2.055 ----- ----- 0.770 ----- 0.409 RESID 129 (M): -0.139 ----- ----- -0.098 ----- -0.079 RESID 130 (E): -0.917 ----- ----- -1.173 ----- 0.825 RESID 131 (K): -3.272 ----- ----- -0.865 ----- 0.012 RESID 132 (I): -2.413 ----- ----- -0.525 ----- 0.149 RESID 133 (E): 1.746 ----- ----- 1.083 ----- 0.160 RESID 134 (K): -1.217 ----- ----- -0.128 ----- -0.322 RESID 135 (G): -1.330 ----- ----- -0.017 ----- 0.013 RESID 136 (Q): -2.681 ----- ----- -1.708 ----- -0.191 RESID 137 (V): -0.455 ----- ----- 0.485 ----- 0.124 RESID 138 (R): -3.116 ----- ----- -0.986 ----- 0.377 RESID 139 (L): -0.149 ----- ----- -0.721 ----- 0.179 RESID 140 (S): 3.187 ----- ----- -2.680 ----- 0.544 RESID 141 (K): -6.061 ----- ----- 0.181 ----- -0.278 RESID 142 (K): 1.231 ----- ----- -2.890 ----- -0.099 RESID 143 (M): -2.850 ----- ----- -0.506 ----- 0.175 RESID 144 (V): -0.199 ----- ----- 1.141 ----- -0.115 RESID 145 (D): 4.146 ----- ----- -0.966 ----- 1.204 RESID 146 (P): ----- -0.183 ----- -0.353 ----- ----- RESID 147 (E): -1.664 ----- ----- -0.716 ----- 0.031 RESID 148 (K): -1.473 ----- ----- -0.048 ----- 0.358 RESID 149 (P): ----- -0.082 ----- 0.409 ----- ----- RESID 150 (Q): 3.421 ----- ----- -0.603 ----- 0.983 RESID 151 (L): -0.538 ----- ----- -1.579 ----- -0.306 RESID 152 (G): -0.505 ----- ----- -0.365 ----- -0.001 RESID 153 (M): -0.533 ----- ----- -0.553 ----- -0.084 RESID 154 (I): -4.096 ----- ----- -0.423 ----- -0.490 RESID 155 (D): -9.350 ----- ----- 1.241 ----- -0.615 RESID 156 (R): -0.672 ----- ----- -0.345 ----- -0.344 RESID 157 (W): -3.510 ----- ----- 0.332 ----- 0.286 RESID 158 (Y): 0.062 ----- ----- -1.474 ----- 0.655 RESID 159 (H): -0.804 ----- ----- 1.853 ----- 1.262 RESID 160 (P): ----- -0.101 ----- 1.410 ----- ----- RESID 161 (G): -5.464 ----- ----- -0.625 ----- 0.593 RESID 162 (C): 0.570 ----- ----- -0.135 ----- -1.032 RESID 163 (F): 2.821 ----- ----- -0.927 ----- 0.019 RESID 164 (V): -3.728 ----- ----- 0.073 ----- -0.130 RESID 165 (K): -1.233 ----- ----- -0.579 ----- -0.451 RESID 166 (N): -0.080 ----- ----- -0.039 ----- -0.245 RESID 167 (R): -0.945 ----- ----- 0.360 ----- -0.387 RESID 168 (E): -1.013 ----- ----- -0.400 ----- -0.130 RESID 169 (E): 2.145 ----- ----- 0.284 ----- -0.067 RESID 170 (L): 0.016 ----- ----- 0.035 ----- -0.001 RESID 171 (G): 0.231 ----- ----- -0.336 ----- 0.017 RESID 172 (F): 2.427 ----- ----- 1.685 ----- -0.055 RESID 173 (R): 1.542 ----- ----- -0.849 ----- -1.659 RESID 174 (P): ----- -0.330 ----- -0.089 ----- ----- RESID 175 (E): -4.424 ----- ----- -0.039 ----- 0.370 RESID 176 (Y): 3.314 ----- ----- -5.787 ----- 0.454 RESID 177 (S): -4.306 ----- ----- -0.624 ----- -1.498 RESID 178 (A): -2.431 ----- ----- -1.392 ----- -0.091 RESID 179 (S): -4.715 ----- ----- -0.875 ----- -0.768 RESID 180 (Q): -0.913 ----- ----- 0.335 ----- 0.283 RESID 181 (L): -1.907 ----- ----- -0.112 ----- 0.174 RESID 182 (K): 3.292 ----- ----- 0.575 ----- 0.382 RESID 183 (G): -1.035 ----- ----- -0.497 ----- 0.215 RESID 184 (F): -0.463 ----- ----- -0.382 ----- -0.019 RESID 185 (S): -6.897 ----- ----- -0.833 ----- -0.447 RESID 186 (L): -1.155 ----- ----- 0.260 ----- 0.014 RESID 187 (L): -1.278 ----- ----- 0.374 ----- -0.149 RESID 188 (A): -1.784 ----- ----- -0.395 ----- 0.360 RESID 189 (T): 1.169 ----- ----- -0.267 ----- 0.316 RESID 190 (E): -1.776 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.697 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.824 ----- ----- 0.378 ----- 0.345 RESID 193 (E): -3.882 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.702 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.843 ----- ----- -0.589 ----- 0.360 RESID 196 (K): -0.339 ----- ----- -0.151 ----- 0.261 RESID 197 (K): -3.364 ----- ----- -1.038 ----- -0.531 RESID 198 (Q): -1.342 ----- ----- 0.033 ----- -0.376 RESID 199 (L): -4.637 ----- ----- -0.721 ----- -0.263 RESID 200 (P): ----- ----- ----- -0.275 ----- ----- RESID 201 (G): 0.908 ----- ----- -1.083 ----- 0.148 RESID 202 (V): -2.720 ----- ----- -1.495 ----- -0.467 RESID 203 (K): 3.263 ----- ----- 0.057 ----- 0.344 RESID 204 (S): 4.656 ----- ----- -1.306 ----- 0.489 RESID 205 (E): 1.331 ----- ----- -0.580 ----- -0.213 RESID 206 (G): 0.767 ----- ----- -0.444 ----- -0.170 RESID 207 (K): -0.112 ----- ----- 0.123 ----- 0.205 RESID 208 (R): 1.798 ----- ----- -0.534 ----- -0.113 RESID 209 (K): 0.488 ----- ----- 0.385 ----- -0.381 RESID 210 (G): 2.124 ----- ----- 0.777 ----- 1.016 RESID 211 (D): -1.224 ----- ----- 0.573 ----- 0.062 RESID 212 (E): -1.705 ----- ----- 0.201 ----- -0.119 RESID 213 (V): -2.106 ----- ----- -2.229 ----- -0.381 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 199 Average Difference: 0.776 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 4 Average Difference: 0.174 +/- 0.113 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: 1.006 ppm Count: 209 Average Difference: 0.406 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 199 Average Difference: -0.047 +/- 0.528 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.934 0.114 RESID 4 (S): N 117.200 117.200 116.473 0.727 RESID 4 (S): CA 58.033 58.033 57.966 0.067 RESID 4 (S): H 8.517 8.517 8.573 -0.056 RESID 5 (S): N 117.200 117.200 118.862 -1.662 RESID 5 (S): CA 57.862 57.862 58.540 -0.678 RESID 5 (S): H 8.360 8.360 8.638 -0.278 RESID 6 (D): N 122.367 122.367 120.347 2.020 RESID 6 (D): CA 53.834 53.834 53.817 0.017 RESID 6 (D): H 8.319 8.319 7.638 0.681 RESID 7 (K): N 120.499 120.499 119.916 0.583 RESID 7 (K): CA 55.812 55.812 57.053 -1.242 RESID 7 (K): H 8.147 8.147 7.997 0.150 RESID 8 (L): N 123.053 123.053 121.347 1.706 RESID 8 (L): CA 55.461 55.461 54.945 0.516 RESID 8 (L): H 8.763 8.763 8.649 0.114 RESID 9 (Y): N 110.539 110.539 115.888 -5.349 RESID 9 (Y): CA 53.925 53.925 56.022 -2.097 RESID 9 (Y): H 6.704 6.704 7.456 -0.752 RESID 10 (R): N 120.781 120.781 120.520 0.261 RESID 10 (R): CA 54.084 54.084 54.763 -0.679 RESID 10 (R): H 8.290 8.290 8.842 -0.552 RESID 11 (V): N 122.794 122.794 124.659 -1.865 RESID 11 (V): CA 58.094 58.094 59.652 -1.558 RESID 11 (V): H 8.878 8.878 8.781 0.097 RESID 12 (E): N 119.267 119.267 124.217 -4.950 RESID 12 (E): CA 54.241 54.241 54.768 -0.527 RESID 12 (E): H 8.395 8.395 8.379 0.016 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.454 -0.642 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.364 -1.782 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.675 -0.489 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.684 2.294 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.277 -0.097 RESID 18 (R): H 8.473 8.473 7.571 0.902 RESID 19 (A): N 123.894 123.894 122.939 0.955 RESID 19 (A): CA 51.704 51.704 52.221 -0.517 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.978 -1.286 RESID 20 (S): CA 56.681 56.681 56.601 0.080 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.220 0.053 RESID 21 (C): CA 57.694 57.694 59.463 -1.769 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.213 -1.026 RESID 22 (K): CA 55.880 55.880 57.585 -1.705 RESID 22 (K): H 8.556 8.556 8.143 0.413 RESID 23 (K): N 121.212 121.212 119.116 2.096 RESID 23 (K): CA 57.076 57.076 58.043 -0.967 RESID 23 (K): H 8.954 8.954 7.864 1.090 RESID 24 (C): N 116.990 116.990 116.880 0.110 RESID 24 (C): CA 58.788 58.788 57.847 0.941 RESID 24 (C): H 8.159 8.159 8.131 0.028 RESID 25 (S): N 116.069 116.069 113.924 2.145 RESID 25 (S): CA 61.034 61.034 60.212 0.822 RESID 25 (S): H 8.079 8.079 8.255 -0.176 RESID 26 (E): N 120.600 120.600 122.483 -1.883 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.553 0.696 RESID 27 (S): N 116.320 116.320 115.788 0.532 RESID 27 (S): CA 58.834 58.834 58.784 0.050 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.546 3.049 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.400 1.663 RESID 30 (K): CA 58.209 58.209 58.396 -0.187 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.024 -0.004 RESID 31 (D): CA 57.374 57.374 56.277 1.097 RESID 31 (D): H 9.131 9.131 8.918 0.213 RESID 32 (S): N 115.746 115.746 114.682 1.064 RESID 32 (S): CA 58.427 58.427 58.356 0.071 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.538 -2.441 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.087 -0.592 RESID 34 (R): H 9.076 9.076 8.596 0.480 RESID 35 (M): N 118.607 118.607 119.348 -0.741 RESID 35 (M): CA 53.003 53.003 54.407 -1.404 RESID 35 (M): H 8.521 8.521 8.665 -0.144 RESID 36 (A): N 123.494 123.494 122.134 1.360 RESID 36 (A): CA 49.299 49.299 50.106 -0.807 RESID 36 (A): H 9.440 9.440 8.837 0.603 RESID 37 (I): N 116.136 116.136 122.250 -6.114 RESID 37 (I): CA 59.805 59.805 59.190 0.616 RESID 37 (I): H 7.849 7.849 8.074 -0.225 RESID 38 (M): N 125.094 125.094 128.793 -3.699 RESID 38 (M): CA 52.292 52.292 55.459 -3.167 RESID 38 (M): H 8.242 8.242 8.548 -0.306 RESID 39 (V): N 121.400 121.400 119.702 1.698 RESID 39 (V): CA 59.383 59.383 61.039 -1.656 RESID 39 (V): H 8.523 8.523 7.966 0.557 RESID 40 (Q): N 123.935 123.935 127.539 -3.604 RESID 40 (Q): CA 55.578 55.578 55.779 -0.201 RESID 40 (Q): H 8.402 8.402 8.792 -0.390 RESID 42 (P): CA 62.881 62.881 64.994 -2.113 RESID 43 (M): N 116.094 116.094 116.140 -0.046 RESID 43 (M): CA 55.596 55.596 55.596 0.000 RESID 43 (M): H 8.014 8.014 7.811 0.203 RESID 44 (F): N 115.285 115.285 113.197 2.088 RESID 44 (F): CA 54.826 54.826 55.666 -0.840 RESID 44 (F): H 7.038 7.038 6.984 0.054 RESID 45 (D): N 118.794 118.794 122.272 -3.478 RESID 45 (D): CA 53.162 53.162 55.081 -1.919 RESID 45 (D): H 8.373 8.373 8.633 -0.260 RESID 46 (G): N 110.990 110.990 110.933 0.057 RESID 46 (G): CA 44.234 44.234 44.685 -0.452 RESID 46 (G): H 7.382 7.382 7.941 -0.559 RESID 47 (K): N 116.894 116.894 121.300 -4.406 RESID 47 (K): CA 54.030 54.030 54.469 -0.439 RESID 47 (K): H 8.049 8.049 8.208 -0.159 RESID 48 (V): N 116.436 116.436 125.079 -8.643 RESID 48 (V): CA 56.703 56.703 59.041 -2.338 RESID 48 (V): H 8.920 8.920 8.723 0.197 RESID 49 (P): CA 61.596 61.596 61.418 0.178 RESID 50 (H): N 124.294 124.294 123.107 1.187 RESID 50 (H): CA 53.907 53.907 55.094 -1.187 RESID 50 (H): H 8.678 8.678 7.629 1.049 RESID 51 (W): N 121.479 121.479 124.429 -2.950 RESID 51 (W): CA 57.129 57.129 56.818 0.311 RESID 51 (W): H 8.756 8.756 8.177 0.579 RESID 52 (Y): N 114.163 114.163 115.642 -1.479 RESID 52 (Y): CA 56.066 56.066 57.389 -1.323 RESID 52 (Y): H 9.313 9.313 9.210 0.103 RESID 53 (H): N 118.763 118.763 120.691 -1.928 RESID 53 (H): CA 59.604 59.604 58.159 1.445 RESID 53 (H): H 8.838 8.838 8.412 0.426 RESID 54 (F): N 123.038 123.038 124.317 -1.279 RESID 54 (F): CA 63.458 63.458 62.482 0.976 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.947 -5.969 RESID 55 (S): CA 61.219 61.219 61.675 -0.456 RESID 55 (S): H 9.170 9.170 8.648 0.522 RESID 56 (C): N 119.739 119.739 121.325 -1.586 RESID 56 (C): CA 62.790 62.790 62.702 0.088 RESID 56 (C): H 7.016 7.016 8.486 -1.470 RESID 57 (F): N 117.761 117.761 121.647 -3.886 RESID 57 (F): CA 60.929 60.929 61.616 -0.687 RESID 57 (F): H 8.017 8.017 8.122 -0.105 RESID 58 (W): N 114.702 114.702 114.014 0.688 RESID 58 (W): CA 56.453 56.453 57.947 -1.494 RESID 58 (W): H 6.496 6.496 7.486 -0.990 RESID 59 (K): N 117.393 117.393 117.524 -0.131 RESID 59 (K): CA 56.514 56.514 57.636 -1.122 RESID 59 (K): H 7.539 7.539 7.617 -0.078 RESID 60 (V): N 114.682 114.682 116.480 -1.798 RESID 60 (V): CA 62.105 62.105 62.125 -0.020 RESID 60 (V): H 7.072 7.072 7.032 0.040 RESID 61 (G): N 105.827 105.827 105.537 0.290 RESID 61 (G): CA 45.394 45.394 44.518 0.876 RESID 61 (G): H 7.428 7.428 7.272 0.156 RESID 62 (H): N 119.294 119.294 121.529 -2.235 RESID 62 (H): CA 55.540 55.540 55.960 -0.420 RESID 62 (H): H 7.560 7.560 7.296 0.264 RESID 63 (S): N 116.800 116.800 118.070 -1.270 RESID 63 (S): CA 57.052 57.052 57.852 -0.800 RESID 63 (S): H 8.374 8.374 7.975 0.399 RESID 64 (I): N 125.724 125.724 122.183 3.541 RESID 64 (I): CA 60.192 60.192 61.382 -1.190 RESID 64 (I): H 8.765 8.765 8.720 0.045 RESID 65 (R): N 126.352 126.352 126.520 -0.168 RESID 65 (R): CA 56.787 56.787 56.535 0.252 RESID 65 (R): H 8.989 8.989 8.772 0.217 RESID 66 (H): N 115.852 115.852 117.102 -1.250 RESID 66 (H): CA 51.801 51.801 52.881 -1.080 RESID 66 (H): H 8.828 8.828 7.809 1.019 RESID 67 (P): CA 65.218 65.218 65.303 -0.085 RESID 68 (D): N 110.757 110.757 116.081 -5.324 RESID 68 (D): CA 54.924 54.924 56.332 -1.408 RESID 68 (D): H 8.534 8.534 8.307 0.227 RESID 69 (V): N 114.622 114.622 113.250 1.372 RESID 69 (V): CA 62.228 62.228 63.785 -1.557 RESID 69 (V): H 7.165 7.165 7.163 0.002 RESID 70 (E): N 115.759 115.759 120.116 -4.357 RESID 70 (E): CA 57.436 57.436 57.936 -0.500 RESID 70 (E): H 7.841 7.841 7.977 -0.136 RESID 71 (V): N 117.015 117.015 118.849 -1.834 RESID 71 (V): CA 60.245 60.245 61.050 -0.805 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.643 2.789 RESID 72 (D): CA 55.707 55.707 55.200 0.507 RESID 72 (D): H 9.015 9.015 8.952 0.063 RESID 73 (G): N 112.946 112.946 113.491 -0.545 RESID 73 (G): CA 44.920 44.920 46.148 -1.228 RESID 73 (G): H 8.675 8.675 8.762 -0.087 RESID 74 (F): N 122.533 122.533 123.145 -0.612 RESID 74 (F): CA 62.193 62.193 61.714 0.479 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.696 -3.542 RESID 75 (S): CA 60.174 60.174 60.662 -0.488 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.301 -0.314 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.922 -1.687 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.287 -0.230 RESID 78 (R): N 120.006 120.006 120.747 -0.741 RESID 78 (R): CA 57.014 57.014 56.658 0.356 RESID 78 (R): H 8.618 8.618 8.426 0.192 RESID 79 (W): N 124.564 124.564 124.733 -0.169 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.686 -0.961 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.130 2.146 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.647 -3.904 RESID 83 (Q): CA 57.550 57.550 58.094 -0.544 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.433 -1.381 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.001 2.052 RESID 85 (V): CA 67.173 67.173 67.777 -0.604 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.459 -2.238 RESID 86 (K): CA 60.312 60.312 60.254 0.058 RESID 86 (K): H 8.280 8.280 8.062 0.218 RESID 87 (K): N 117.522 117.522 119.068 -1.546 RESID 87 (K): CA 58.507 58.507 59.684 -1.177 RESID 87 (K): H 8.643 8.643 8.304 0.339 RESID 88 (T): N 116.017 116.017 115.311 0.706 RESID 88 (T): CA 66.081 66.081 65.531 0.550 RESID 88 (T): H 7.837 7.837 8.140 -0.303 RESID 89 (A): N 123.210 123.210 122.549 0.661 RESID 89 (A): CA 54.197 54.197 54.337 -0.140 RESID 89 (A): H 7.830 7.830 7.716 0.114 RESID 90 (E): N 116.765 116.765 118.603 -1.838 RESID 90 (E): CA 57.866 57.866 57.893 -0.027 RESID 90 (E): H 7.712 7.712 7.434 0.278 RESID 91 (A): N 120.568 120.568 122.198 -1.630 RESID 91 (A): CA 52.512 52.512 53.235 -0.723 RESID 91 (A): H 7.473 7.473 7.816 -0.343 RESID 92 (G): N 106.372 106.372 109.022 -2.650 RESID 92 (G): CA 45.200 45.200 44.556 0.644 RESID 92 (G): H 7.896 7.896 7.504 0.392 RESID 93 (G): N 106.355 106.355 107.249 -0.894 RESID 93 (G): CA 44.404 44.404 45.534 -1.130 RESID 93 (G): H 7.772 7.772 8.239 -0.467 RESID 94 (V): N 118.147 118.147 123.887 -5.740 RESID 94 (V): CA 61.921 61.921 61.838 0.083 RESID 94 (V): H 7.838 7.838 8.387 -0.549 RESID 95 (T): N 116.905 116.905 122.369 -5.464 RESID 95 (T): CA 61.544 61.544 63.592 -2.048 RESID 95 (T): H 8.147 8.147 8.650 -0.503 RESID 96 (G): N 110.815 110.815 108.130 2.685 RESID 96 (G): CA 44.858 44.858 44.624 0.234 RESID 96 (G): H 8.318 8.318 7.917 0.401 RESID 97 (K): N 120.781 120.781 123.110 -2.329 RESID 97 (K): CA 55.966 55.966 57.061 -1.095 RESID 97 (K): H 8.245 8.245 8.519 -0.274 RESID 98 (G): N 109.911 109.911 112.519 -2.608 RESID 98 (G): CA 45.016 45.016 46.163 -1.147 RESID 98 (G): H 8.485 8.485 8.120 0.365 RESID 99 (Q): N 119.745 119.745 121.037 -1.292 RESID 99 (Q): CA 55.478 55.478 56.008 -0.530 RESID 99 (Q): H 8.291 8.291 8.307 -0.016 RESID 100 (D): N 120.767 120.767 124.207 -3.440 RESID 100 (D): CA 54.258 54.258 53.954 0.304 RESID 100 (D): H 8.372 8.372 8.220 0.152 RESID 101 (G): N 108.642 108.642 111.031 -2.389 RESID 101 (G): CA 45.087 45.087 45.580 -0.493 RESID 101 (G): H 8.273 8.273 8.473 -0.200 RESID 102 (I): N 119.653 119.653 120.313 -0.660 RESID 102 (I): CA 61.114 61.114 61.020 0.094 RESID 102 (I): H 7.990 7.990 8.032 -0.042 RESID 103 (G): N 112.288 112.288 109.290 2.998 RESID 103 (G): CA 44.990 44.990 46.039 -1.049 RESID 103 (G): H 8.517 8.517 8.151 0.366 RESID 104 (S): N 115.552 115.552 118.093 -2.541 RESID 104 (S): CA 58.120 58.120 58.144 -0.024 RESID 104 (S): H 8.163 8.163 8.153 0.010 RESID 105 (K): N 122.601 122.601 122.262 0.339 RESID 105 (K): CA 56.058 56.058 56.812 -0.754 RESID 105 (K): H 8.337 8.337 8.396 -0.059 RESID 106 (A): N 124.219 124.219 124.792 -0.573 RESID 106 (A): CA 52.213 52.213 52.245 -0.032 RESID 106 (A): H 8.153 8.153 8.301 -0.148 RESID 107 (E): N 119.472 119.472 119.560 -0.088 RESID 107 (E): CA 55.794 55.794 58.165 -2.371 RESID 107 (E): H 8.239 8.239 8.774 -0.535 RESID 108 (K): N 123.677 123.677 119.617 4.060 RESID 108 (K): CA 56.383 56.383 56.924 -0.541 RESID 108 (K): H 8.605 8.605 8.129 0.476 RESID 109 (T): N 115.958 115.958 116.448 -0.490 RESID 109 (T): CA 62.041 62.041 62.785 -0.744 RESID 109 (T): H 8.021 8.021 7.577 0.444 RESID 110 (L): N 127.056 127.056 127.302 -0.246 RESID 110 (L): CA 54.258 54.258 55.589 -1.331 RESID 110 (L): H 8.920 8.920 8.308 0.612 RESID 111 (G): N 106.863 106.863 108.150 -1.287 RESID 111 (G): CA 45.622 45.622 45.165 0.457 RESID 111 (G): H 8.418 8.418 8.582 -0.164 RESID 112 (D): N 115.365 115.365 118.699 -3.334 RESID 112 (D): CA 53.565 53.565 54.160 -0.595 RESID 112 (D): H 8.680 8.680 8.206 0.474 RESID 113 (F): N 115.749 115.749 118.399 -2.650 RESID 113 (F): CA 56.112 56.112 56.352 -0.240 RESID 113 (F): H 7.232 7.232 7.583 -0.351 RESID 114 (A): N 123.603 123.603 124.602 -0.999 RESID 114 (A): CA 50.537 50.537 50.385 0.152 RESID 114 (A): H 8.392 8.392 8.805 -0.413 RESID 115 (A): N 118.473 118.473 122.515 -4.042 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.542 0.074 RESID 116 (E): N 114.847 114.847 121.080 -6.233 RESID 116 (E): CA 54.311 54.311 54.912 -0.601 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.132 -2.833 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.349 -1.763 RESID 118 (A): CA 53.372 53.372 52.794 0.578 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.469 3.881 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.588 -4.594 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.900 -0.289 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.738 3.656 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.572 -0.070 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.604 0.790 RESID 126 (K): CA 55.136 55.136 56.494 -1.358 RESID 126 (K): H 8.638 8.638 8.006 0.632 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.022 -0.488 RESID 127 (G): H 9.154 9.154 7.664 1.490 RESID 128 (C): N 119.591 119.591 117.530 2.061 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.433 -0.137 RESID 129 (M): CA 56.505 56.505 56.607 -0.102 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.989 -0.926 RESID 130 (E): CA 54.534 54.534 55.705 -1.171 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.756 -3.284 RESID 131 (K): CA 56.014 56.014 56.891 -0.877 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.679 -2.438 RESID 132 (I): CA 60.376 60.376 60.904 -0.527 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.184 1.746 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.037 -1.334 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.800 0.011 RESID 136 (Q): N 118.199 118.199 120.885 -2.686 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.095 -0.459 RESID 137 (V): CA 64.089 64.089 63.608 0.481 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.590 -3.120 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.769 -0.154 RESID 139 (L): CA 52.424 52.424 53.144 -0.720 RESID 139 (L): H 9.080 9.080 8.900 0.180 RESID 140 (S): N 115.766 115.766 112.572 3.194 RESID 140 (S): CA 54.504 54.504 57.175 -2.671 RESID 140 (S): H 9.278 9.278 8.729 0.549 RESID 141 (K): N 118.714 118.714 124.527 -5.813 RESID 141 (K): CA 54.680 54.680 54.415 0.265 RESID 141 (K): H 7.840 7.840 8.114 -0.274 RESID 142 (K): N 126.494 126.494 126.068 0.426 RESID 142 (K): CA 54.522 54.522 57.539 -3.017 RESID 142 (K): H 8.063 8.063 8.215 -0.152 RESID 143 (M): N 119.894 119.894 124.257 -4.363 RESID 143 (M): CA 54.675 54.675 54.399 0.276 RESID 143 (M): H 8.804 8.804 8.794 0.010 RESID 144 (V): N 122.028 122.028 121.663 0.365 RESID 144 (V): CA 61.645 61.645 60.956 0.688 RESID 144 (V): H 8.193 8.193 8.465 -0.272 RESID 145 (D): N 131.694 131.694 126.495 5.199 RESID 145 (D): CA 50.326 50.326 50.544 -0.218 RESID 145 (D): H 9.811 9.811 8.649 1.162 RESID 146 (P): HA 4.108 4.108 4.184 -0.076 RESID 146 (P): CA 64.107 64.107 64.216 -0.109 RESID 147 (E): N 115.294 115.294 115.631 -0.337 RESID 147 (E): CA 56.541 56.541 57.279 -0.738 RESID 147 (E): H 8.320 8.320 8.503 -0.183 RESID 148 (K): N 117.929 117.929 119.192 -1.263 RESID 148 (K): CA 53.097 53.097 52.904 0.193 RESID 148 (K): H 7.660 7.660 7.391 0.269 RESID 149 (P): HA 4.233 4.233 4.362 -0.129 RESID 149 (P): CA 64.886 64.886 64.531 0.355 RESID 150 (Q): N 119.531 119.531 116.301 3.230 RESID 150 (Q): CA 56.883 56.883 57.644 -0.761 RESID 150 (Q): H 9.378 9.378 8.330 1.048 RESID 151 (L): N 117.441 117.441 118.233 -0.792 RESID 151 (L): CA 54.333 54.333 55.521 -1.188 RESID 151 (L): H 7.142 7.142 7.399 -0.257 RESID 152 (G): N 103.991 103.991 105.786 -1.795 RESID 152 (G): CA 44.272 44.272 44.811 -0.539 RESID 152 (G): H 7.441 7.441 7.431 0.010 RESID 153 (M): N 120.094 120.094 120.184 -0.090 RESID 153 (M): CA 55.456 55.456 56.335 -0.879 RESID 153 (M): H 8.224 8.224 8.235 -0.011 RESID 154 (I): N 121.419 121.419 125.372 -3.953 RESID 154 (I): CA 58.867 58.867 59.125 -0.258 RESID 154 (I): H 8.168 8.168 8.870 -0.702 RESID 155 (D): N 118.739 118.739 128.301 -9.562 RESID 155 (D): CA 55.803 55.803 54.515 1.288 RESID 155 (D): H 7.966 7.966 8.598 -0.632 RESID 156 (R): N 123.603 123.603 124.309 -0.706 RESID 156 (R): CA 54.689 54.689 55.027 -0.338 RESID 156 (R): H 7.803 7.803 8.155 -0.352 RESID 157 (W): N 122.394 122.394 125.920 -3.526 RESID 157 (W): CA 56.769 56.769 56.438 0.332 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.347 0.053 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.412 -0.809 RESID 159 (H): CA 57.330 57.330 55.451 1.879 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.712 1.406 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.169 -0.626 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.633 0.574 RESID 162 (C): CA 62.166 62.166 62.300 -0.134 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.751 -0.930 RESID 163 (F): H 8.659 8.659 8.643 0.016 RESID 164 (V): N 115.858 115.858 119.583 -3.725 RESID 164 (V): CA 66.673 66.673 66.604 0.069 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.722 -1.249 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.712 -0.063 RESID 166 (N): CA 52.635 52.635 52.679 -0.045 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.123 0.358 RESID 167 (R): H 7.119 7.119 7.511 -0.392 RESID 168 (E): N 118.509 118.509 119.521 -1.012 RESID 168 (E): CA 59.103 59.103 59.501 -0.397 RESID 168 (E): H 8.424 8.424 8.556 -0.132 RESID 169 (E): N 122.739 122.739 120.140 2.599 RESID 169 (E): CA 58.892 58.892 58.372 0.520 RESID 169 (E): H 8.395 8.395 8.467 -0.072 RESID 170 (L): N 115.955 115.955 116.557 -0.602 RESID 170 (L): CA 54.925 54.925 54.788 0.137 RESID 170 (L): H 7.761 7.761 7.699 0.062 RESID 171 (G): N 106.618 106.618 106.287 0.331 RESID 171 (G): CA 45.188 45.188 45.494 -0.306 RESID 171 (G): H 7.734 7.734 7.667 0.067 RESID 172 (F): N 123.738 123.738 121.318 2.420 RESID 172 (F): CA 57.734 57.734 56.074 1.660 RESID 172 (F): H 8.125 8.125 8.185 -0.060 RESID 173 (R): N 126.794 126.794 125.248 1.546 RESID 173 (R): CA 55.154 55.154 55.995 -0.841 RESID 173 (R): H 5.925 5.925 7.580 -1.655 RESID 174 (P): HA 4.175 4.175 4.505 -0.330 RESID 174 (P): CA 65.163 65.163 65.249 -0.086 RESID 175 (E): N 112.619 112.619 117.066 -4.447 RESID 175 (E): CA 56.944 56.944 57.011 -0.067 RESID 175 (E): H 8.966 8.966 8.508 0.458 RESID 176 (Y): N 122.386 122.386 119.485 2.901 RESID 176 (Y): CA 52.993 52.993 58.770 -5.777 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.516 -4.264 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.621 -1.495 RESID 178 (A): N 121.897 121.897 124.351 -2.454 RESID 178 (A): CA 53.959 53.959 55.361 -1.402 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.085 -4.722 RESID 179 (S): CA 58.892 58.892 59.772 -0.880 RESID 179 (S): H 7.450 7.450 8.218 -0.768 RESID 180 (Q): N 118.340 118.340 119.245 -0.905 RESID 180 (Q): CA 55.953 55.953 55.610 0.343 RESID 180 (Q): H 7.598 7.598 7.319 0.279 RESID 181 (L): N 119.508 119.508 121.469 -1.961 RESID 181 (L): CA 55.136 55.136 55.261 -0.125 RESID 181 (L): H 7.652 7.652 7.488 0.164 RESID 182 (K): N 128.519 128.519 125.119 3.400 RESID 182 (K): CA 58.640 58.640 58.050 0.590 RESID 182 (K): H 9.088 9.088 8.730 0.358 RESID 183 (G): N 113.965 113.965 114.958 -0.993 RESID 183 (G): CA 44.902 44.902 45.395 -0.493 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.301 -0.474 RESID 184 (F): CA 61.614 61.614 61.999 -0.385 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.549 -6.896 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.988 -1.150 RESID 186 (L): CA 54.698 54.698 54.445 0.253 RESID 186 (L): H 7.401 7.401 7.389 0.012 RESID 187 (L): N 118.799 118.799 120.079 -1.280 RESID 187 (L): CA 54.130 54.130 53.756 0.374 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.052 -1.800 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.400 0.353 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.251 -1.766 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.288 -0.707 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.713 0.374 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.850 -0.841 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.277 -0.358 RESID 196 (K): CA 59.454 59.454 59.612 -0.158 RESID 196 (K): H 8.421 8.421 8.165 0.256 RESID 197 (K): N 115.298 115.298 117.150 -1.852 RESID 197 (K): CA 58.085 58.085 58.962 -0.877 RESID 197 (K): H 7.322 7.322 7.961 -0.639 RESID 198 (Q): N 115.826 115.826 115.393 0.433 RESID 198 (Q): CA 57.281 57.281 57.032 0.249 RESID 198 (Q): H 7.315 7.315 7.593 -0.278 RESID 199 (L): N 117.828 117.828 122.433 -4.605 RESID 199 (L): CA 51.380 51.380 52.103 -0.723 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 64.406 -0.880 RESID 201 (G): N 108.409 108.409 106.998 1.411 RESID 201 (G): CA 44.297 44.297 45.768 -1.471 RESID 201 (G): H 8.370 8.370 8.314 0.056 RESID 202 (V): N 120.044 120.044 120.355 -0.311 RESID 202 (V): CA 61.298 61.298 62.030 -0.732 RESID 202 (V): H 8.050 8.050 7.783 0.267 RESID 203 (K): N 124.891 124.891 121.424 3.467 RESID 203 (K): CA 55.636 55.636 56.609 -0.973 RESID 203 (K): H 8.350 8.350 8.264 0.086 RESID 204 (S): N 117.895 117.895 119.877 -1.982 RESID 204 (S): CA 57.849 57.849 57.590 0.259 RESID 204 (S): H 8.375 8.375 8.757 -0.382 RESID 205 (E): N 123.136 123.136 121.330 1.806 RESID 205 (E): CA 56.237 56.237 56.204 0.033 RESID 205 (E): H 8.516 8.516 8.532 -0.016 RESID 206 (G): N 109.546 109.546 109.300 0.246 RESID 206 (G): CA 44.867 44.867 44.878 -0.011 RESID 206 (G): H 8.378 8.378 8.593 -0.215 RESID 207 (K): N 120.795 120.795 119.214 1.581 RESID 207 (K): CA 55.675 55.675 57.130 -1.455 RESID 207 (K): H 8.120 8.120 8.149 -0.029 RESID 208 (R): N 122.719 122.719 120.105 2.614 RESID 208 (R): CA 55.610 55.610 55.230 0.380 RESID 208 (R): H 8.403 8.403 8.318 0.085 RESID 209 (K): N 122.771 122.771 121.223 1.548 RESID 209 (K): CA 56.294 56.294 55.637 0.657 RESID 209 (K): H 8.344 8.344 8.889 -0.545 RESID 210 (G): N 110.488 110.488 108.309 2.179 RESID 210 (G): CA 45.060 45.060 45.123 -0.063 RESID 210 (G): H 8.587 8.587 8.630 -0.043 RESID 211 (D): N 120.011 120.011 118.621 1.390 RESID 211 (D): CA 53.933 53.933 53.827 0.106 RESID 211 (D): H 8.192 8.192 8.652 -0.460 RESID 212 (E): N 120.328 120.328 121.015 -0.687 RESID 212 (E): CA 56.435 56.435 56.785 -0.349 RESID 212 (E): H 8.386 8.386 8.437 -0.051 RESID 213 (V): N 119.504 119.504 124.330 -4.826 RESID 213 (V): CA 61.539 61.539 62.368 -0.829 RESID 213 (V): H 8.070 8.070 8.816 -0.746 N HA C CA CB H RESID 4 (S): 0.727 ----- ----- 0.067 ----- -0.056 RESID 5 (S): -1.662 ----- ----- -0.678 ----- -0.278 RESID 6 (D): 2.020 ----- ----- 0.017 ----- 0.681 RESID 7 (K): 0.583 ----- ----- -1.242 ----- 0.150 RESID 8 (L): 1.706 ----- ----- 0.516 ----- 0.114 RESID 9 (Y): -5.349 ----- ----- -2.097 ----- -0.752 RESID 10 (R): 0.261 ----- ----- -0.679 ----- -0.552 RESID 11 (V): -1.865 ----- ----- -1.558 ----- 0.097 RESID 12 (E): -4.950 ----- ----- -0.527 ----- 0.016 RESID 13 (Y): -1.900 ----- ----- -0.642 ----- -0.563 RESID 14 (A): -1.782 ----- ----- 0.868 ----- 0.642 RESID 15 (K): -1.797 ----- ----- -0.489 ----- -1.953 RESID 16 (S): 3.792 ----- ----- 0.039 ----- 0.310 RESID 17 (G): 2.294 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.663 ----- ----- -0.097 ----- 0.902 RESID 19 (A): 0.955 ----- ----- -0.517 ----- 0.704 RESID 20 (S): -1.286 ----- ----- 0.080 ----- 0.289 RESID 21 (C): 0.053 ----- ----- -1.769 ----- -0.676 RESID 22 (K): -1.026 ----- ----- -1.705 ----- 0.413 RESID 23 (K): 2.096 ----- ----- -0.967 ----- 1.090 RESID 24 (C): 0.110 ----- ----- 0.941 ----- 0.028 RESID 25 (S): 2.145 ----- ----- 0.822 ----- -0.176 RESID 26 (E): -1.883 ----- ----- -1.631 ----- 0.696 RESID 27 (S): 0.532 ----- ----- 0.050 ----- 0.060 RESID 28 (I): 3.049 ----- ----- -0.493 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.663 ----- ----- -0.187 ----- 0.423 RESID 31 (D): -0.004 ----- ----- 1.097 ----- 0.213 RESID 32 (S): 1.064 ----- ----- 0.071 ----- 0.134 RESID 33 (L): -2.441 ----- ----- 0.371 ----- 0.095 RESID 34 (R): 0.122 ----- ----- -0.592 ----- 0.480 RESID 35 (M): -0.741 ----- ----- -1.404 ----- -0.144 RESID 36 (A): 1.360 ----- ----- -0.807 ----- 0.603 RESID 37 (I): -6.114 ----- ----- 0.616 ----- -0.225 RESID 38 (M): -3.699 ----- ----- -3.167 ----- -0.306 RESID 39 (V): 1.698 ----- ----- -1.656 ----- 0.557 RESID 40 (Q): -3.604 ----- ----- -0.201 ----- -0.390 RESID 42 (P): ----- ----- ----- -2.113 ----- ----- RESID 43 (M): -0.046 ----- ----- 0.000 ----- 0.203 RESID 44 (F): 2.088 ----- ----- -0.840 ----- 0.054 RESID 45 (D): -3.478 ----- ----- -1.919 ----- -0.260 RESID 46 (G): 0.057 ----- ----- -0.452 ----- -0.559 RESID 47 (K): -4.406 ----- ----- -0.439 ----- -0.159 RESID 48 (V): -8.643 ----- ----- -2.338 ----- 0.197 RESID 49 (P): ----- ----- ----- 0.178 ----- ----- RESID 50 (H): 1.187 ----- ----- -1.187 ----- 1.049 RESID 51 (W): -2.950 ----- ----- 0.311 ----- 0.579 RESID 52 (Y): -1.479 ----- ----- -1.323 ----- 0.103 RESID 53 (H): -1.928 ----- ----- 1.445 ----- 0.426 RESID 54 (F): -1.279 ----- ----- 0.976 ----- 0.206 RESID 55 (S): -5.969 ----- ----- -0.456 ----- 0.522 RESID 56 (C): -1.586 ----- ----- 0.088 ----- -1.470 RESID 57 (F): -3.886 ----- ----- -0.687 ----- -0.105 RESID 58 (W): 0.688 ----- ----- -1.494 ----- -0.990 RESID 59 (K): -0.131 ----- ----- -1.122 ----- -0.078 RESID 60 (V): -1.798 ----- ----- -0.020 ----- 0.040 RESID 61 (G): 0.290 ----- ----- 0.876 ----- 0.156 RESID 62 (H): -2.235 ----- ----- -0.420 ----- 0.264 RESID 63 (S): -1.270 ----- ----- -0.800 ----- 0.399 RESID 64 (I): 3.541 ----- ----- -1.190 ----- 0.045 RESID 65 (R): -0.168 ----- ----- 0.252 ----- 0.217 RESID 66 (H): -1.250 ----- ----- -1.080 ----- 1.019 RESID 67 (P): ----- ----- ----- -0.085 ----- ----- RESID 68 (D): -5.324 ----- ----- -1.408 ----- 0.227 RESID 69 (V): 1.372 ----- ----- -1.557 ----- 0.002 RESID 70 (E): -4.357 ----- ----- -0.500 ----- -0.136 RESID 71 (V): -1.834 ----- ----- -0.805 ----- -0.100 RESID 72 (D): 2.789 ----- ----- 0.507 ----- 0.063 RESID 73 (G): -0.545 ----- ----- -1.228 ----- -0.087 RESID 74 (F): -0.612 ----- ----- 0.479 ----- -0.057 RESID 75 (S): -3.542 ----- ----- -0.488 ----- -0.158 RESID 76 (E): -1.135 ----- ----- -0.314 ----- -0.129 RESID 77 (L): -1.687 ----- ----- -0.928 ----- -0.230 RESID 78 (R): -0.741 ----- ----- 0.356 ----- 0.192 RESID 79 (W): -0.169 ----- ----- 0.767 ----- 0.048 RESID 80 (D): -0.336 ----- ----- -0.704 ----- 0.293 RESID 81 (D): -0.961 ----- ----- -0.317 ----- -0.488 RESID 82 (Q): 2.146 ----- ----- 0.445 ----- 0.368 RESID 83 (Q): -3.904 ----- ----- -0.544 ----- -0.090 RESID 84 (K): -1.381 ----- ----- -0.720 ----- -0.547 RESID 85 (V): 2.052 ----- ----- -0.604 ----- 0.287 RESID 86 (K): -2.238 ----- ----- 0.058 ----- 0.218 RESID 87 (K): -1.546 ----- ----- -1.177 ----- 0.339 RESID 88 (T): 0.706 ----- ----- 0.550 ----- -0.303 RESID 89 (A): 0.661 ----- ----- -0.140 ----- 0.114 RESID 90 (E): -1.838 ----- ----- -0.027 ----- 0.278 RESID 91 (A): -1.630 ----- ----- -0.723 ----- -0.343 RESID 92 (G): -2.650 ----- ----- 0.644 ----- 0.392 RESID 93 (G): -0.894 ----- ----- -1.130 ----- -0.467 RESID 94 (V): -5.740 ----- ----- 0.083 ----- -0.549 RESID 95 (T): -5.464 ----- ----- -2.048 ----- -0.503 RESID 96 (G): 2.685 ----- ----- 0.234 ----- 0.401 RESID 97 (K): -2.329 ----- ----- -1.095 ----- -0.274 RESID 98 (G): -2.608 ----- ----- -1.147 ----- 0.365 RESID 99 (Q): -1.292 ----- ----- -0.530 ----- -0.016 RESID 100 (D): -3.440 ----- ----- 0.304 ----- 0.152 RESID 101 (G): -2.389 ----- ----- -0.493 ----- -0.200 RESID 102 (I): -0.660 ----- ----- 0.094 ----- -0.042 RESID 103 (G): 2.998 ----- ----- -1.049 ----- 0.366 RESID 104 (S): -2.541 ----- ----- -0.024 ----- 0.010 RESID 105 (K): 0.339 ----- ----- -0.754 ----- -0.059 RESID 106 (A): -0.573 ----- ----- -0.032 ----- -0.148 RESID 107 (E): -0.088 ----- ----- -2.371 ----- -0.535 RESID 108 (K): 4.060 ----- ----- -0.541 ----- 0.476 RESID 109 (T): -0.490 ----- ----- -0.744 ----- 0.444 RESID 110 (L): -0.246 ----- ----- -1.331 ----- 0.612 RESID 111 (G): -1.287 ----- ----- 0.457 ----- -0.164 RESID 112 (D): -3.334 ----- ----- -0.595 ----- 0.474 RESID 113 (F): -2.650 ----- ----- -0.240 ----- -0.351 RESID 114 (A): -0.999 ----- ----- 0.152 ----- -0.413 RESID 115 (A): -4.042 ----- ----- -0.556 ----- 0.074 RESID 116 (E): -6.233 ----- ----- -0.601 ----- 0.347 RESID 117 (Y): -2.833 ----- ----- -0.347 ----- -0.507 RESID 118 (A): -1.763 ----- ----- 0.578 ----- 0.590 RESID 119 (K): -2.285 ----- ----- -0.506 ----- -1.989 RESID 120 (S): 3.881 ----- ----- -0.284 ----- 0.167 RESID 122 (R): -4.594 ----- ----- 0.152 ----- 1.113 RESID 123 (S): 3.780 ----- ----- -0.289 ----- 1.758 RESID 124 (T): 3.656 ----- ----- -0.154 ----- 0.790 RESID 125 (C): -0.070 ----- ----- -1.395 ----- -0.229 RESID 126 (K): 0.790 ----- ----- -1.358 ----- 0.632 RESID 127 (G): 4.141 ----- ----- -0.488 ----- 1.490 RESID 128 (C): 2.061 ----- ----- 0.769 ----- 0.410 RESID 129 (M): -0.137 ----- ----- -0.102 ----- -0.077 RESID 130 (E): -0.926 ----- ----- -1.171 ----- 0.825 RESID 131 (K): -3.284 ----- ----- -0.877 ----- 0.011 RESID 132 (I): -2.438 ----- ----- -0.527 ----- 0.149 RESID 133 (E): 1.746 ----- ----- 1.081 ----- 0.158 RESID 134 (K): -1.227 ----- ----- -0.133 ----- -0.324 RESID 135 (G): -1.334 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.686 ----- ----- -1.715 ----- -0.192 RESID 137 (V): -0.459 ----- ----- 0.481 ----- 0.123 RESID 138 (R): -3.120 ----- ----- -0.989 ----- 0.374 RESID 139 (L): -0.154 ----- ----- -0.720 ----- 0.180 RESID 140 (S): 3.194 ----- ----- -2.671 ----- 0.549 RESID 141 (K): -5.813 ----- ----- 0.265 ----- -0.274 RESID 142 (K): 0.426 ----- ----- -3.017 ----- -0.152 RESID 143 (M): -4.363 ----- ----- 0.276 ----- 0.010 RESID 144 (V): 0.365 ----- ----- 0.688 ----- -0.272 RESID 145 (D): 5.199 ----- ----- -0.218 ----- 1.162 RESID 146 (P): ----- -0.076 ----- -0.109 ----- ----- RESID 147 (E): -0.337 ----- ----- -0.738 ----- -0.183 RESID 148 (K): -1.263 ----- ----- 0.193 ----- 0.269 RESID 149 (P): ----- -0.129 ----- 0.355 ----- ----- RESID 150 (Q): 3.230 ----- ----- -0.761 ----- 1.048 RESID 151 (L): -0.792 ----- ----- -1.188 ----- -0.257 RESID 152 (G): -1.795 ----- ----- -0.539 ----- 0.010 RESID 153 (M): -0.090 ----- ----- -0.879 ----- -0.011 RESID 154 (I): -3.953 ----- ----- -0.258 ----- -0.702 RESID 155 (D): -9.562 ----- ----- 1.288 ----- -0.632 RESID 156 (R): -0.706 ----- ----- -0.338 ----- -0.352 RESID 157 (W): -3.526 ----- ----- 0.332 ----- 0.282 RESID 158 (Y): 0.053 ----- ----- -1.480 ----- 0.654 RESID 159 (H): -0.809 ----- ----- 1.879 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.406 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.626 ----- 0.592 RESID 162 (C): 0.574 ----- ----- -0.134 ----- -1.033 RESID 163 (F): 2.818 ----- ----- -0.930 ----- 0.016 RESID 164 (V): -3.725 ----- ----- 0.069 ----- -0.127 RESID 165 (K): -1.249 ----- ----- -0.587 ----- -0.452 RESID 166 (N): -0.063 ----- ----- -0.045 ----- -0.246 RESID 167 (R): -0.942 ----- ----- 0.358 ----- -0.392 RESID 168 (E): -1.012 ----- ----- -0.397 ----- -0.132 RESID 169 (E): 2.599 ----- ----- 0.520 ----- -0.072 RESID 170 (L): -0.602 ----- ----- 0.137 ----- 0.062 RESID 171 (G): 0.331 ----- ----- -0.306 ----- 0.067 RESID 172 (F): 2.420 ----- ----- 1.660 ----- -0.060 RESID 173 (R): 1.546 ----- ----- -0.841 ----- -1.655 RESID 174 (P): ----- -0.330 ----- -0.086 ----- ----- RESID 175 (E): -4.447 ----- ----- -0.067 ----- 0.458 RESID 176 (Y): 2.901 ----- ----- -5.777 ----- 0.443 RESID 177 (S): -4.264 ----- ----- -0.638 ----- -1.495 RESID 178 (A): -2.454 ----- ----- -1.402 ----- -0.092 RESID 179 (S): -4.722 ----- ----- -0.880 ----- -0.768 RESID 180 (Q): -0.905 ----- ----- 0.343 ----- 0.279 RESID 181 (L): -1.961 ----- ----- -0.125 ----- 0.164 RESID 182 (K): 3.400 ----- ----- 0.590 ----- 0.358 RESID 183 (G): -0.993 ----- ----- -0.493 ----- 0.220 RESID 184 (F): -0.474 ----- ----- -0.385 ----- -0.020 RESID 185 (S): -6.896 ----- ----- -0.833 ----- -0.448 RESID 186 (L): -1.150 ----- ----- 0.253 ----- 0.012 RESID 187 (L): -1.280 ----- ----- 0.374 ----- -0.150 RESID 188 (A): -1.800 ----- ----- -0.395 ----- 0.353 RESID 189 (T): 1.151 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.766 ----- ----- -0.348 ----- 0.852 RESID 191 (D): -0.707 ----- ----- -0.294 ----- -0.636 RESID 192 (K): 0.821 ----- ----- 0.374 ----- 0.344 RESID 193 (E): -3.886 ----- ----- -0.864 ----- 0.073 RESID 194 (A): -0.701 ----- ----- -0.316 ----- -0.074 RESID 195 (L): -0.841 ----- ----- -0.587 ----- 0.357 RESID 196 (K): -0.358 ----- ----- -0.158 ----- 0.256 RESID 197 (K): -1.852 ----- ----- -0.877 ----- -0.639 RESID 198 (Q): 0.433 ----- ----- 0.249 ----- -0.278 RESID 199 (L): -4.605 ----- ----- -0.723 ----- -0.263 RESID 200 (P): ----- ----- ----- -0.880 ----- ----- RESID 201 (G): 1.411 ----- ----- -1.471 ----- 0.056 RESID 202 (V): -0.311 ----- ----- -0.732 ----- 0.267 RESID 203 (K): 3.467 ----- ----- -0.973 ----- 0.086 RESID 204 (S): -1.982 ----- ----- 0.259 ----- -0.382 RESID 205 (E): 1.806 ----- ----- 0.033 ----- -0.016 RESID 206 (G): 0.246 ----- ----- -0.011 ----- -0.215 RESID 207 (K): 1.581 ----- ----- -1.455 ----- -0.029 RESID 208 (R): 2.614 ----- ----- 0.380 ----- 0.085 RESID 209 (K): 1.548 ----- ----- 0.657 ----- -0.545 RESID 210 (G): 2.179 ----- ----- -0.063 ----- -0.043 RESID 211 (D): 1.390 ----- ----- 0.106 ----- -0.460 RESID 212 (E): -0.687 ----- ----- -0.349 ----- -0.051 RESID 213 (V): -4.826 ----- ----- -0.829 ----- -0.746 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 199 Average Difference: 0.887 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 4 Average Difference: 0.159 +/- 0.116 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 209 Average Difference: 0.413 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 199 Average Difference: -0.033 +/- 0.527 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.069 -1.020 RESID 4 (S): N 117.200 117.200 112.991 4.209 RESID 4 (S): CA 58.033 58.033 56.543 1.490 RESID 4 (S): H 8.517 8.517 7.920 0.597 RESID 5 (S): N 117.200 117.200 118.395 -1.195 RESID 5 (S): CA 57.862 57.862 59.290 -1.428 RESID 5 (S): H 8.360 8.360 8.666 -0.306 RESID 6 (D): N 122.367 122.367 124.004 -1.637 RESID 6 (D): CA 53.834 53.834 54.156 -0.322 RESID 6 (D): H 8.319 8.319 8.474 -0.155 RESID 7 (K): N 120.499 120.499 120.479 0.020 RESID 7 (K): CA 55.812 55.812 56.626 -0.814 RESID 7 (K): H 8.147 8.147 7.881 0.266 RESID 8 (L): N 123.053 123.053 121.230 1.823 RESID 8 (L): CA 55.461 55.461 54.708 0.753 RESID 8 (L): H 8.763 8.763 8.622 0.141 RESID 9 (Y): N 110.539 110.539 116.554 -6.015 RESID 9 (Y): CA 53.925 53.925 56.428 -2.503 RESID 9 (Y): H 6.704 6.704 7.438 -0.734 RESID 10 (R): N 120.781 120.781 120.505 0.276 RESID 10 (R): CA 54.084 54.084 54.752 -0.668 RESID 10 (R): H 8.290 8.290 8.830 -0.540 RESID 11 (V): N 122.794 122.794 124.651 -1.857 RESID 11 (V): CA 58.094 58.094 59.650 -1.556 RESID 11 (V): H 8.878 8.878 8.779 0.099 RESID 12 (E): N 119.267 119.267 124.221 -4.954 RESID 12 (E): CA 54.241 54.241 54.764 -0.522 RESID 12 (E): H 8.395 8.395 8.374 0.021 RESID 13 (Y): N 118.383 118.383 120.284 -1.901 RESID 13 (Y): CA 56.812 56.812 57.446 -0.634 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.362 -1.780 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.674 -0.488 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.537 0.039 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.688 2.290 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.858 -4.664 RESID 18 (R): CA 56.180 56.180 56.272 -0.092 RESID 18 (R): H 8.473 8.473 7.574 0.899 RESID 19 (A): N 123.894 123.894 122.936 0.958 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.965 -1.273 RESID 20 (S): CA 56.681 56.681 56.602 0.079 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.219 0.054 RESID 21 (C): CA 57.694 57.694 59.461 -1.767 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.218 -1.031 RESID 22 (K): CA 55.880 55.880 57.594 -1.714 RESID 22 (K): H 8.556 8.556 8.150 0.406 RESID 23 (K): N 121.212 121.212 119.129 2.083 RESID 23 (K): CA 57.076 57.076 58.049 -0.973 RESID 23 (K): H 8.954 8.954 7.872 1.082 RESID 24 (C): N 116.990 116.990 116.903 0.087 RESID 24 (C): CA 58.788 58.788 57.855 0.933 RESID 24 (C): H 8.159 8.159 8.138 0.021 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.214 0.820 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.773 -1.637 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.781 0.053 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.535 3.060 RESID 28 (I): CA 58.173 58.173 58.663 -0.490 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.289 0.423 RESID 31 (D): N 120.020 120.020 120.016 0.004 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.678 1.068 RESID 32 (S): CA 58.427 58.427 58.355 0.072 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.463 0.125 RESID 34 (R): CA 53.495 53.495 54.089 -0.594 RESID 34 (R): H 9.076 9.076 8.593 0.483 RESID 35 (M): N 118.607 118.607 119.344 -0.737 RESID 35 (M): CA 53.003 53.003 54.400 -1.397 RESID 35 (M): H 8.521 8.521 8.661 -0.140 RESID 36 (A): N 123.494 123.494 122.104 1.390 RESID 36 (A): CA 49.299 49.299 50.081 -0.782 RESID 36 (A): H 9.440 9.440 8.829 0.611 RESID 37 (I): N 116.136 116.136 122.058 -5.922 RESID 37 (I): CA 59.805 59.805 59.607 0.198 RESID 37 (I): H 7.849 7.849 8.033 -0.184 RESID 38 (M): N 125.094 125.094 129.205 -4.111 RESID 38 (M): CA 52.292 52.292 56.015 -3.723 RESID 38 (M): H 8.242 8.242 8.517 -0.275 RESID 39 (V): N 121.400 121.400 118.095 3.305 RESID 39 (V): CA 59.383 59.383 60.394 -1.011 RESID 39 (V): H 8.523 8.523 7.606 0.917 RESID 40 (Q): N 123.935 123.935 126.522 -2.587 RESID 40 (Q): CA 55.578 55.578 56.142 -0.565 RESID 40 (Q): H 8.402 8.402 8.612 -0.210 RESID 42 (P): CA 62.881 62.881 64.227 -1.345 RESID 43 (M): N 116.094 116.094 117.073 -0.979 RESID 43 (M): CA 55.596 55.596 56.176 -0.580 RESID 43 (M): H 8.014 8.014 7.996 0.018 RESID 44 (F): N 115.285 115.285 114.128 1.157 RESID 44 (F): CA 54.826 54.826 55.726 -0.900 RESID 44 (F): H 7.038 7.038 7.073 -0.035 RESID 45 (D): N 118.794 118.794 123.141 -4.347 RESID 45 (D): CA 53.162 53.162 55.652 -2.490 RESID 45 (D): H 8.373 8.373 8.616 -0.243 RESID 46 (G): N 110.990 110.990 109.854 1.136 RESID 46 (G): CA 44.234 44.234 44.914 -0.680 RESID 46 (G): H 7.382 7.382 8.160 -0.778 RESID 47 (K): N 116.894 116.894 121.655 -4.761 RESID 47 (K): CA 54.030 54.030 54.932 -0.902 RESID 47 (K): H 8.049 8.049 8.303 -0.254 RESID 48 (V): N 116.436 116.436 125.253 -8.817 RESID 48 (V): CA 56.703 56.703 58.466 -1.763 RESID 48 (V): H 8.920 8.920 8.703 0.217 RESID 49 (P): CA 61.596 61.596 61.383 0.213 RESID 50 (H): N 124.294 124.294 123.085 1.209 RESID 50 (H): CA 53.907 53.907 55.125 -1.218 RESID 50 (H): H 8.678 8.678 7.623 1.055 RESID 51 (W): N 121.479 121.479 124.437 -2.958 RESID 51 (W): CA 57.129 57.129 56.818 0.311 RESID 51 (W): H 8.756 8.756 8.179 0.577 RESID 52 (Y): N 114.163 114.163 115.650 -1.487 RESID 52 (Y): CA 56.066 56.066 57.397 -1.331 RESID 52 (Y): H 9.313 9.313 9.209 0.104 RESID 53 (H): N 118.763 118.763 120.700 -1.937 RESID 53 (H): CA 59.604 59.604 58.161 1.443 RESID 53 (H): H 8.838 8.838 8.419 0.419 RESID 54 (F): N 123.038 123.038 124.321 -1.283 RESID 54 (F): CA 63.458 63.458 62.485 0.973 RESID 54 (F): H 8.501 8.501 8.296 0.205 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.572 -1.833 RESID 56 (C): CA 62.790 62.790 62.263 0.527 RESID 56 (C): H 7.016 7.016 8.304 -1.288 RESID 57 (F): N 117.761 117.761 121.608 -3.847 RESID 57 (F): CA 60.929 60.929 61.453 -0.524 RESID 57 (F): H 8.017 8.017 8.150 -0.133 RESID 58 (W): N 114.702 114.702 113.946 0.756 RESID 58 (W): CA 56.453 56.453 58.030 -1.577 RESID 58 (W): H 6.496 6.496 7.469 -0.973 RESID 59 (K): N 117.393 117.393 117.507 -0.114 RESID 59 (K): CA 56.514 56.514 57.615 -1.101 RESID 59 (K): H 7.539 7.539 7.559 -0.020 RESID 60 (V): N 114.682 114.682 117.574 -2.892 RESID 60 (V): CA 62.105 62.105 62.431 -0.326 RESID 60 (V): H 7.072 7.072 7.304 -0.232 RESID 61 (G): N 105.827 105.827 106.687 -0.860 RESID 61 (G): CA 45.394 45.394 44.641 0.754 RESID 61 (G): H 7.428 7.428 7.328 0.100 RESID 62 (H): N 119.294 119.294 121.190 -1.896 RESID 62 (H): CA 55.540 55.540 55.871 -0.331 RESID 62 (H): H 7.560 7.560 7.284 0.276 RESID 63 (S): N 116.800 116.800 117.111 -0.311 RESID 63 (S): CA 57.052 57.052 57.247 -0.195 RESID 63 (S): H 8.374 8.374 8.595 -0.221 RESID 64 (I): N 125.724 125.724 122.728 2.996 RESID 64 (I): CA 60.192 60.192 60.833 -0.641 RESID 64 (I): H 8.765 8.765 8.744 0.021 RESID 65 (R): N 126.352 126.352 127.641 -1.289 RESID 65 (R): CA 56.787 56.787 56.222 0.565 RESID 65 (R): H 8.989 8.989 8.881 0.108 RESID 66 (H): N 115.852 115.852 117.172 -1.320 RESID 66 (H): CA 51.801 51.801 52.640 -0.839 RESID 66 (H): H 8.828 8.828 7.931 0.897 RESID 67 (P): CA 65.218 65.218 65.303 -0.085 RESID 68 (D): N 110.757 110.757 116.355 -5.598 RESID 68 (D): CA 54.924 54.924 56.330 -1.406 RESID 68 (D): H 8.534 8.534 8.353 0.181 RESID 69 (V): N 114.622 114.622 113.272 1.350 RESID 69 (V): CA 62.228 62.228 63.700 -1.472 RESID 69 (V): H 7.165 7.165 7.193 -0.028 RESID 70 (E): N 115.759 115.759 119.871 -4.112 RESID 70 (E): CA 57.436 57.436 57.919 -0.483 RESID 70 (E): H 7.841 7.841 7.969 -0.128 RESID 71 (V): N 117.015 117.015 118.873 -1.858 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.202 0.505 RESID 72 (D): H 9.015 9.015 8.947 0.068 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.138 -1.218 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.147 -0.614 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.693 -3.539 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.296 -0.309 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.763 -0.934 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.651 0.363 RESID 78 (R): H 8.618 8.618 8.428 0.190 RESID 79 (W): N 124.564 124.564 124.723 -0.159 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.830 -0.345 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.128 2.148 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.647 -3.904 RESID 83 (Q): CA 57.550 57.550 58.097 -0.547 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.775 -0.603 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.476 -2.255 RESID 86 (K): CA 60.312 60.312 60.244 0.068 RESID 86 (K): H 8.280 8.280 8.032 0.248 RESID 87 (K): N 117.522 117.522 119.024 -1.502 RESID 87 (K): CA 58.507 58.507 59.655 -1.148 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.612 0.405 RESID 88 (T): CA 66.081 66.081 66.156 -0.075 RESID 88 (T): H 7.837 7.837 8.153 -0.316 RESID 89 (A): N 123.210 123.210 121.273 1.937 RESID 89 (A): CA 54.197 54.197 54.287 -0.090 RESID 89 (A): H 7.830 7.830 7.599 0.231 RESID 90 (E): N 116.765 116.765 119.220 -2.455 RESID 90 (E): CA 57.866 57.866 57.991 -0.125 RESID 90 (E): H 7.712 7.712 7.464 0.248 RESID 91 (A): N 120.568 120.568 120.984 -0.416 RESID 91 (A): CA 52.512 52.512 53.046 -0.534 RESID 91 (A): H 7.473 7.473 7.756 -0.283 RESID 92 (G): N 106.372 106.372 109.599 -3.227 RESID 92 (G): CA 45.200 45.200 44.918 0.282 RESID 92 (G): H 7.896 7.896 8.301 -0.405 RESID 93 (G): N 106.355 106.355 108.592 -2.237 RESID 93 (G): CA 44.404 44.404 46.099 -1.695 RESID 93 (G): H 7.772 7.772 7.927 -0.155 RESID 94 (V): N 118.147 118.147 121.928 -3.781 RESID 94 (V): CA 61.921 61.921 61.218 0.704 RESID 94 (V): H 7.838 7.838 7.796 0.042 RESID 95 (T): N 116.905 116.905 119.845 -2.940 RESID 95 (T): CA 61.544 61.544 62.190 -0.646 RESID 95 (T): H 8.147 8.147 8.236 -0.089 RESID 96 (G): N 110.815 110.815 110.845 -0.030 RESID 96 (G): CA 44.858 44.858 45.070 -0.212 RESID 96 (G): H 8.318 8.318 8.407 -0.089 RESID 97 (K): N 120.781 120.781 121.221 -0.440 RESID 97 (K): CA 55.966 55.966 55.771 0.195 RESID 97 (K): H 8.245 8.245 8.181 0.064 RESID 98 (G): N 109.911 109.911 108.918 0.993 RESID 98 (G): CA 45.016 45.016 44.834 0.182 RESID 98 (G): H 8.485 8.485 7.760 0.725 RESID 99 (Q): N 119.745 119.745 122.069 -2.324 RESID 99 (Q): CA 55.478 55.478 57.973 -2.495 RESID 99 (Q): H 8.291 8.291 8.786 -0.495 RESID 100 (D): N 120.767 120.767 116.098 4.669 RESID 100 (D): CA 54.258 54.258 54.069 0.189 RESID 100 (D): H 8.372 8.372 8.185 0.187 RESID 101 (G): N 108.642 108.642 108.647 -0.005 RESID 101 (G): CA 45.087 45.087 44.806 0.281 RESID 101 (G): H 8.273 8.273 7.671 0.602 RESID 102 (I): N 119.653 119.653 121.122 -1.469 RESID 102 (I): CA 61.114 61.114 61.821 -0.707 RESID 102 (I): H 7.990 7.990 8.323 -0.333 RESID 103 (G): N 112.288 112.288 111.473 0.815 RESID 103 (G): CA 44.990 44.990 44.525 0.465 RESID 103 (G): H 8.517 8.517 8.278 0.239 RESID 104 (S): N 115.552 115.552 119.644 -4.092 RESID 104 (S): CA 58.120 58.120 57.896 0.224 RESID 104 (S): H 8.163 8.163 8.138 0.025 RESID 105 (K): N 122.601 122.601 120.964 1.637 RESID 105 (K): CA 56.058 56.058 57.291 -1.233 RESID 105 (K): H 8.337 8.337 8.392 -0.055 RESID 106 (A): N 124.219 124.219 121.526 2.693 RESID 106 (A): CA 52.213 52.213 51.704 0.509 RESID 106 (A): H 8.153 8.153 7.899 0.254 RESID 107 (E): N 119.472 119.472 121.819 -2.347 RESID 107 (E): CA 55.794 55.794 55.670 0.124 RESID 107 (E): H 8.239 8.239 8.573 -0.334 RESID 108 (K): N 123.677 123.677 121.045 2.632 RESID 108 (K): CA 56.383 56.383 56.459 -0.076 RESID 108 (K): H 8.605 8.605 7.638 0.967 RESID 109 (T): N 115.958 115.958 116.888 -0.930 RESID 109 (T): CA 62.041 62.041 61.462 0.579 RESID 109 (T): H 8.021 8.021 8.158 -0.137 RESID 110 (L): N 127.056 127.056 128.350 -1.294 RESID 110 (L): CA 54.258 54.258 55.146 -0.888 RESID 110 (L): H 8.920 8.920 8.368 0.552 RESID 111 (G): N 106.863 106.863 108.249 -1.386 RESID 111 (G): CA 45.622 45.622 45.222 0.400 RESID 111 (G): H 8.418 8.418 8.568 -0.150 RESID 112 (D): N 115.365 115.365 118.534 -3.169 RESID 112 (D): CA 53.565 53.565 53.519 0.046 RESID 112 (D): H 8.680 8.680 7.995 0.685 RESID 113 (F): N 115.749 115.749 117.830 -2.081 RESID 113 (F): CA 56.112 56.112 56.028 0.084 RESID 113 (F): H 7.232 7.232 7.520 -0.288 RESID 114 (A): N 123.603 123.603 124.477 -0.874 RESID 114 (A): CA 50.537 50.537 50.386 0.151 RESID 114 (A): H 8.392 8.392 8.821 -0.429 RESID 115 (A): N 118.473 118.473 122.519 -4.046 RESID 115 (A): CA 50.203 50.203 50.762 -0.559 RESID 115 (A): H 8.616 8.616 8.544 0.072 RESID 116 (E): N 114.847 114.847 121.091 -6.244 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.106 -0.354 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.340 -1.754 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.139 -2.287 RESID 119 (K): CA 58.120 58.120 58.624 -0.504 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.464 3.886 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.741 3.653 RESID 124 (T): CA 61.652 61.652 61.807 -0.155 RESID 124 (T): H 8.685 8.685 7.897 0.788 RESID 125 (C): N 126.502 126.502 126.580 -0.078 RESID 125 (C): CA 57.197 57.197 58.602 -1.405 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.614 0.780 RESID 126 (K): CA 55.136 55.136 56.498 -1.362 RESID 126 (K): H 8.638 8.638 8.114 0.524 RESID 127 (G): N 111.594 111.594 107.454 4.140 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.665 1.489 RESID 128 (C): N 119.591 119.591 117.538 2.053 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.446 -0.150 RESID 129 (M): CA 56.505 56.505 56.611 -0.106 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.753 -3.281 RESID 131 (K): CA 56.014 56.014 56.890 -0.876 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.681 -2.440 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.186 1.744 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.043 -1.340 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.887 -2.688 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.093 -0.457 RESID 137 (V): CA 64.089 64.089 63.608 0.481 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.581 -3.111 RESID 138 (R): CA 53.214 53.214 54.205 -0.990 RESID 138 (R): H 8.923 8.923 8.552 0.371 RESID 139 (L): N 121.615 121.615 121.763 -0.148 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.661 3.105 RESID 140 (S): CA 54.504 54.504 57.227 -2.723 RESID 140 (S): H 9.278 9.278 8.745 0.533 RESID 141 (K): N 118.714 118.714 124.507 -5.793 RESID 141 (K): CA 54.680 54.680 54.310 0.370 RESID 141 (K): H 7.840 7.840 8.173 -0.333 RESID 142 (K): N 126.494 126.494 125.982 0.512 RESID 142 (K): CA 54.522 54.522 57.609 -3.087 RESID 142 (K): H 8.063 8.063 8.347 -0.284 RESID 143 (M): N 119.894 119.894 123.580 -3.686 RESID 143 (M): CA 54.675 54.675 54.531 0.144 RESID 143 (M): H 8.804 8.804 8.621 0.182 RESID 144 (V): N 122.028 122.028 123.126 -1.098 RESID 144 (V): CA 61.645 61.645 61.202 0.443 RESID 144 (V): H 8.193 8.193 8.574 -0.381 RESID 145 (D): N 131.694 131.694 126.973 4.721 RESID 145 (D): CA 50.326 50.326 50.384 -0.058 RESID 145 (D): H 9.811 9.811 8.585 1.226 RESID 146 (P): HA 4.108 4.108 4.296 -0.188 RESID 146 (P): CA 64.107 64.107 64.392 -0.285 RESID 147 (E): N 115.294 115.294 116.901 -1.607 RESID 147 (E): CA 56.541 56.541 57.250 -0.709 RESID 147 (E): H 8.320 8.320 8.358 -0.038 RESID 148 (K): N 117.929 117.929 119.073 -1.144 RESID 148 (K): CA 53.097 53.097 53.071 0.027 RESID 148 (K): H 7.660 7.660 7.358 0.302 RESID 149 (P): HA 4.233 4.233 4.285 -0.052 RESID 149 (P): CA 64.886 64.886 64.629 0.257 RESID 150 (Q): N 119.531 119.531 114.602 4.929 RESID 150 (Q): CA 56.883 56.883 57.351 -0.468 RESID 150 (Q): H 9.378 9.378 8.283 1.095 RESID 151 (L): N 117.441 117.441 119.958 -2.517 RESID 151 (L): CA 54.333 54.333 55.770 -1.437 RESID 151 (L): H 7.142 7.142 7.520 -0.378 RESID 152 (G): N 103.991 103.991 105.247 -1.256 RESID 152 (G): CA 44.272 44.272 44.707 -0.435 RESID 152 (G): H 7.441 7.441 7.435 0.006 RESID 153 (M): N 120.094 120.094 121.009 -0.915 RESID 153 (M): CA 55.456 55.456 56.123 -0.667 RESID 153 (M): H 8.224 8.224 8.243 -0.019 RESID 154 (I): N 121.419 121.419 125.503 -4.084 RESID 154 (I): CA 58.867 58.867 59.193 -0.326 RESID 154 (I): H 8.168 8.168 8.791 -0.623 RESID 155 (D): N 118.739 118.739 128.300 -9.561 RESID 155 (D): CA 55.803 55.803 54.539 1.264 RESID 155 (D): H 7.966 7.966 8.597 -0.631 RESID 156 (R): N 123.603 123.603 124.320 -0.717 RESID 156 (R): CA 54.689 54.689 55.037 -0.348 RESID 156 (R): H 7.803 7.803 8.169 -0.366 RESID 157 (W): N 122.394 122.394 125.928 -3.534 RESID 157 (W): CA 56.769 56.769 56.447 0.322 RESID 157 (W): H 8.527 8.527 8.251 0.276 RESID 158 (Y): N 114.400 114.400 114.358 0.042 RESID 158 (Y): CA 56.389 56.389 57.870 -1.481 RESID 158 (Y): H 9.752 9.752 9.101 0.651 RESID 159 (H): N 120.603 120.603 121.423 -0.820 RESID 159 (H): CA 57.330 57.330 55.447 1.883 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.193 -0.097 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.730 -5.455 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.745 -0.925 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.575 -3.717 RESID 164 (V): CA 66.673 66.673 66.590 0.083 RESID 164 (V): H 8.235 8.235 8.356 -0.121 RESID 165 (K): N 118.473 118.473 119.724 -1.251 RESID 165 (K): CA 58.727 58.727 59.310 -0.583 RESID 165 (K): H 7.511 7.511 7.959 -0.448 RESID 166 (N): N 115.649 115.649 115.707 -0.058 RESID 166 (N): CA 52.635 52.635 52.678 -0.043 RESID 166 (N): H 7.171 7.171 7.412 -0.241 RESID 167 (R): N 119.145 119.145 120.073 -0.928 RESID 167 (R): CA 60.481 60.481 60.104 0.377 RESID 167 (R): H 7.119 7.119 7.501 -0.382 RESID 168 (E): N 118.509 118.509 119.512 -1.003 RESID 168 (E): CA 59.103 59.103 59.494 -0.391 RESID 168 (E): H 8.424 8.424 8.548 -0.124 RESID 169 (E): N 122.739 122.739 120.209 2.530 RESID 169 (E): CA 58.892 58.892 58.411 0.481 RESID 169 (E): H 8.395 8.395 8.460 -0.065 RESID 170 (L): N 115.955 115.955 116.635 -0.680 RESID 170 (L): CA 54.925 54.925 54.806 0.119 RESID 170 (L): H 7.761 7.761 7.787 -0.026 RESID 171 (G): N 106.618 106.618 106.707 -0.089 RESID 171 (G): CA 45.188 45.188 45.735 -0.547 RESID 171 (G): H 7.734 7.734 7.772 -0.038 RESID 172 (F): N 123.738 123.738 121.281 2.457 RESID 172 (F): CA 57.734 57.734 56.034 1.700 RESID 172 (F): H 8.125 8.125 8.153 -0.028 RESID 173 (R): N 126.794 126.794 125.249 1.545 RESID 173 (R): CA 55.154 55.154 56.008 -0.854 RESID 173 (R): H 5.925 5.925 7.590 -1.665 RESID 174 (P): HA 4.175 4.175 4.503 -0.328 RESID 174 (P): CA 65.163 65.163 65.252 -0.089 RESID 175 (E): N 112.619 112.619 117.080 -4.461 RESID 175 (E): CA 56.944 56.944 57.025 -0.081 RESID 175 (E): H 8.966 8.966 8.522 0.444 RESID 176 (Y): N 122.386 122.386 119.465 2.921 RESID 176 (Y): CA 52.993 52.993 58.795 -5.802 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.565 -4.313 RESID 177 (S): CA 55.415 55.415 56.049 -0.634 RESID 177 (S): H 8.126 8.126 9.631 -1.505 RESID 178 (A): N 121.897 121.897 124.349 -2.452 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.071 -4.708 RESID 179 (S): CA 58.892 58.892 59.769 -0.877 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.247 -0.907 RESID 180 (Q): CA 55.953 55.953 55.776 0.177 RESID 180 (Q): H 7.598 7.598 7.276 0.322 RESID 181 (L): N 119.508 119.508 121.493 -1.985 RESID 181 (L): CA 55.136 55.136 55.274 -0.138 RESID 181 (L): H 7.652 7.652 7.501 0.151 RESID 182 (K): N 128.519 128.519 124.003 4.516 RESID 182 (K): CA 58.640 58.640 57.620 1.020 RESID 182 (K): H 9.088 9.088 8.735 0.353 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.393 -0.491 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.546 -6.893 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.437 0.261 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.086 -1.287 RESID 187 (L): CA 54.130 54.130 53.753 0.377 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.794 1.145 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.254 -1.769 RESID 190 (E): CA 59.648 59.648 59.998 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.282 -0.701 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.767 0.829 RESID 192 (K): CA 60.087 60.087 59.708 0.379 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.683 -3.883 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.258 -0.339 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 118.989 -3.691 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.831 -0.509 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.244 0.037 RESID 198 (Q): H 7.315 7.315 7.689 -0.374 RESID 199 (L): N 117.828 117.828 122.474 -4.646 RESID 199 (L): CA 51.380 51.380 52.097 -0.717 RESID 199 (L): H 8.025 8.025 8.283 -0.258 RESID 200 (P): CA 63.527 63.527 64.396 -0.869 RESID 201 (G): N 108.409 108.409 108.134 0.275 RESID 201 (G): CA 44.297 44.297 45.828 -1.531 RESID 201 (G): H 8.370 8.370 8.482 -0.112 RESID 202 (V): N 120.044 120.044 125.358 -5.314 RESID 202 (V): CA 61.298 61.298 61.563 -0.265 RESID 202 (V): H 8.050 8.050 7.925 0.125 RESID 203 (K): N 124.891 124.891 125.989 -1.098 RESID 203 (K): CA 55.636 55.636 55.241 0.395 RESID 203 (K): H 8.350 8.350 8.213 0.137 RESID 204 (S): N 117.895 117.895 117.560 0.335 RESID 204 (S): CA 57.849 57.849 58.329 -0.480 RESID 204 (S): H 8.375 8.375 8.409 -0.034 RESID 205 (E): N 123.136 123.136 125.914 -2.778 RESID 205 (E): CA 56.237 56.237 56.724 -0.487 RESID 205 (E): H 8.516 8.516 8.567 -0.051 RESID 206 (G): N 109.546 109.546 106.138 3.408 RESID 206 (G): CA 44.867 44.867 44.897 -0.030 RESID 206 (G): H 8.378 8.378 8.345 0.033 RESID 207 (K): N 120.795 120.795 117.997 2.798 RESID 207 (K): CA 55.675 55.675 55.791 -0.116 RESID 207 (K): H 8.120 8.120 7.889 0.231 RESID 208 (R): N 122.719 122.719 121.960 0.759 RESID 208 (R): CA 55.610 55.610 56.189 -0.579 RESID 208 (R): H 8.403 8.403 8.588 -0.185 RESID 209 (K): N 122.771 122.771 123.934 -1.163 RESID 209 (K): CA 56.294 56.294 56.012 0.282 RESID 209 (K): H 8.344 8.344 8.378 -0.034 RESID 210 (G): N 110.488 110.488 109.205 1.283 RESID 210 (G): CA 45.060 45.060 45.731 -0.671 RESID 210 (G): H 8.587 8.587 8.164 0.423 RESID 211 (D): N 120.011 120.011 123.906 -3.895 RESID 211 (D): CA 53.933 53.933 53.603 0.330 RESID 211 (D): H 8.192 8.192 8.009 0.183 RESID 212 (E): N 120.328 120.328 122.102 -1.774 RESID 212 (E): CA 56.435 56.435 57.050 -0.615 RESID 212 (E): H 8.386 8.386 8.587 -0.201 RESID 213 (V): N 119.504 119.504 123.377 -3.873 RESID 213 (V): CA 61.539 61.539 63.586 -2.047 RESID 213 (V): H 8.070 8.070 8.128 -0.058 N HA C CA CB H RESID 4 (S): 4.209 ----- ----- 1.490 ----- 0.597 RESID 5 (S): -1.195 ----- ----- -1.428 ----- -0.306 RESID 6 (D): -1.637 ----- ----- -0.322 ----- -0.155 RESID 7 (K): 0.020 ----- ----- -0.814 ----- 0.266 RESID 8 (L): 1.823 ----- ----- 0.753 ----- 0.141 RESID 9 (Y): -6.015 ----- ----- -2.503 ----- -0.734 RESID 10 (R): 0.276 ----- ----- -0.668 ----- -0.540 RESID 11 (V): -1.857 ----- ----- -1.556 ----- 0.099 RESID 12 (E): -4.954 ----- ----- -0.522 ----- 0.021 RESID 13 (Y): -1.901 ----- ----- -0.634 ----- -0.562 RESID 14 (A): -1.780 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.796 ----- ----- -0.488 ----- -1.952 RESID 16 (S): 3.787 ----- ----- 0.039 ----- 0.311 RESID 17 (G): 2.290 ----- ----- 0.111 ----- 0.426 RESID 18 (R): -4.664 ----- ----- -0.092 ----- 0.899 RESID 19 (A): 0.958 ----- ----- -0.513 ----- 0.704 RESID 20 (S): -1.273 ----- ----- 0.079 ----- 0.289 RESID 21 (C): 0.054 ----- ----- -1.767 ----- -0.679 RESID 22 (K): -1.031 ----- ----- -1.714 ----- 0.406 RESID 23 (K): 2.083 ----- ----- -0.973 ----- 1.082 RESID 24 (C): 0.087 ----- ----- 0.933 ----- 0.021 RESID 25 (S): 2.140 ----- ----- 0.820 ----- -0.180 RESID 26 (E): -1.878 ----- ----- -1.637 ----- 0.694 RESID 27 (S): 0.540 ----- ----- 0.053 ----- 0.059 RESID 28 (I): 3.060 ----- ----- -0.490 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.186 ----- 0.423 RESID 31 (D): 0.004 ----- ----- 1.103 ----- 0.216 RESID 32 (S): 1.068 ----- ----- 0.072 ----- 0.134 RESID 33 (L): -2.439 ----- ----- 0.371 ----- 0.096 RESID 34 (R): 0.125 ----- ----- -0.594 ----- 0.483 RESID 35 (M): -0.737 ----- ----- -1.397 ----- -0.140 RESID 36 (A): 1.390 ----- ----- -0.782 ----- 0.611 RESID 37 (I): -5.922 ----- ----- 0.198 ----- -0.184 RESID 38 (M): -4.111 ----- ----- -3.723 ----- -0.275 RESID 39 (V): 3.305 ----- ----- -1.011 ----- 0.917 RESID 40 (Q): -2.587 ----- ----- -0.565 ----- -0.210 RESID 42 (P): ----- ----- ----- -1.345 ----- ----- RESID 43 (M): -0.979 ----- ----- -0.580 ----- 0.018 RESID 44 (F): 1.157 ----- ----- -0.900 ----- -0.035 RESID 45 (D): -4.347 ----- ----- -2.490 ----- -0.243 RESID 46 (G): 1.136 ----- ----- -0.680 ----- -0.778 RESID 47 (K): -4.761 ----- ----- -0.902 ----- -0.254 RESID 48 (V): -8.817 ----- ----- -1.763 ----- 0.217 RESID 49 (P): ----- ----- ----- 0.213 ----- ----- RESID 50 (H): 1.209 ----- ----- -1.218 ----- 1.055 RESID 51 (W): -2.958 ----- ----- 0.311 ----- 0.577 RESID 52 (Y): -1.487 ----- ----- -1.331 ----- 0.104 RESID 53 (H): -1.937 ----- ----- 1.443 ----- 0.419 RESID 54 (F): -1.283 ----- ----- 0.973 ----- 0.205 RESID 55 (S): -5.985 ----- ----- -0.463 ----- 0.519 RESID 56 (C): -1.833 ----- ----- 0.527 ----- -1.288 RESID 57 (F): -3.847 ----- ----- -0.524 ----- -0.133 RESID 58 (W): 0.756 ----- ----- -1.577 ----- -0.973 RESID 59 (K): -0.114 ----- ----- -1.101 ----- -0.020 RESID 60 (V): -2.892 ----- ----- -0.326 ----- -0.232 RESID 61 (G): -0.860 ----- ----- 0.754 ----- 0.100 RESID 62 (H): -1.896 ----- ----- -0.331 ----- 0.276 RESID 63 (S): -0.311 ----- ----- -0.195 ----- -0.221 RESID 64 (I): 2.996 ----- ----- -0.641 ----- 0.021 RESID 65 (R): -1.289 ----- ----- 0.565 ----- 0.108 RESID 66 (H): -1.320 ----- ----- -0.839 ----- 0.897 RESID 67 (P): ----- ----- ----- -0.085 ----- ----- RESID 68 (D): -5.598 ----- ----- -1.406 ----- 0.181 RESID 69 (V): 1.350 ----- ----- -1.472 ----- -0.028 RESID 70 (E): -4.112 ----- ----- -0.483 ----- -0.128 RESID 71 (V): -1.858 ----- ----- -0.802 ----- -0.099 RESID 72 (D): 2.775 ----- ----- 0.505 ----- 0.068 RESID 73 (G): -0.562 ----- ----- -1.218 ----- -0.085 RESID 74 (F): -0.614 ----- ----- 0.487 ----- -0.056 RESID 75 (S): -3.539 ----- ----- -0.486 ----- -0.156 RESID 76 (E): -1.135 ----- ----- -0.309 ----- -0.128 RESID 77 (L): -1.688 ----- ----- -0.934 ----- -0.228 RESID 78 (R): -0.735 ----- ----- 0.363 ----- 0.190 RESID 79 (W): -0.159 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.345 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.964 ----- ----- -0.321 ----- -0.488 RESID 82 (Q): 2.148 ----- ----- 0.447 ----- 0.367 RESID 83 (Q): -3.904 ----- ----- -0.547 ----- -0.089 RESID 84 (K): -1.378 ----- ----- -0.719 ----- -0.545 RESID 85 (V): 2.057 ----- ----- -0.603 ----- 0.288 RESID 86 (K): -2.255 ----- ----- 0.068 ----- 0.248 RESID 87 (K): -1.502 ----- ----- -1.148 ----- 0.348 RESID 88 (T): 0.405 ----- ----- -0.075 ----- -0.316 RESID 89 (A): 1.937 ----- ----- -0.090 ----- 0.231 RESID 90 (E): -2.455 ----- ----- -0.125 ----- 0.248 RESID 91 (A): -0.416 ----- ----- -0.534 ----- -0.283 RESID 92 (G): -3.227 ----- ----- 0.282 ----- -0.405 RESID 93 (G): -2.237 ----- ----- -1.695 ----- -0.155 RESID 94 (V): -3.781 ----- ----- 0.704 ----- 0.042 RESID 95 (T): -2.940 ----- ----- -0.646 ----- -0.089 RESID 96 (G): -0.030 ----- ----- -0.212 ----- -0.089 RESID 97 (K): -0.440 ----- ----- 0.195 ----- 0.064 RESID 98 (G): 0.993 ----- ----- 0.182 ----- 0.725 RESID 99 (Q): -2.324 ----- ----- -2.495 ----- -0.495 RESID 100 (D): 4.669 ----- ----- 0.189 ----- 0.187 RESID 101 (G): -0.005 ----- ----- 0.281 ----- 0.602 RESID 102 (I): -1.469 ----- ----- -0.707 ----- -0.333 RESID 103 (G): 0.815 ----- ----- 0.465 ----- 0.239 RESID 104 (S): -4.092 ----- ----- 0.224 ----- 0.025 RESID 105 (K): 1.637 ----- ----- -1.233 ----- -0.055 RESID 106 (A): 2.693 ----- ----- 0.509 ----- 0.254 RESID 107 (E): -2.347 ----- ----- 0.124 ----- -0.334 RESID 108 (K): 2.632 ----- ----- -0.076 ----- 0.967 RESID 109 (T): -0.930 ----- ----- 0.579 ----- -0.137 RESID 110 (L): -1.294 ----- ----- -0.888 ----- 0.552 RESID 111 (G): -1.386 ----- ----- 0.400 ----- -0.150 RESID 112 (D): -3.169 ----- ----- 0.046 ----- 0.685 RESID 113 (F): -2.081 ----- ----- 0.084 ----- -0.288 RESID 114 (A): -0.874 ----- ----- 0.151 ----- -0.429 RESID 115 (A): -4.046 ----- ----- -0.559 ----- 0.072 RESID 116 (E): -6.244 ----- ----- -0.594 ----- 0.346 RESID 117 (Y): -2.844 ----- ----- -0.354 ----- -0.508 RESID 118 (A): -1.754 ----- ----- 0.583 ----- 0.591 RESID 119 (K): -2.287 ----- ----- -0.504 ----- -1.989 RESID 120 (S): 3.886 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.599 ----- ----- 0.154 ----- 1.113 RESID 123 (S): 3.778 ----- ----- -0.295 ----- 1.756 RESID 124 (T): 3.653 ----- ----- -0.155 ----- 0.788 RESID 125 (C): -0.078 ----- ----- -1.405 ----- -0.230 RESID 126 (K): 0.780 ----- ----- -1.362 ----- 0.524 RESID 127 (G): 4.140 ----- ----- -0.486 ----- 1.489 RESID 128 (C): 2.053 ----- ----- 0.770 ----- 0.409 RESID 129 (M): -0.150 ----- ----- -0.106 ----- -0.077 RESID 130 (E): -0.917 ----- ----- -1.165 ----- 0.825 RESID 131 (K): -3.281 ----- ----- -0.876 ----- 0.010 RESID 132 (I): -2.440 ----- ----- -0.526 ----- 0.148 RESID 133 (E): 1.744 ----- ----- 1.081 ----- 0.156 RESID 134 (K): -1.221 ----- ----- -0.133 ----- -0.325 RESID 135 (G): -1.340 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.688 ----- ----- -1.714 ----- -0.193 RESID 137 (V): -0.457 ----- ----- 0.481 ----- 0.124 RESID 138 (R): -3.111 ----- ----- -0.990 ----- 0.371 RESID 139 (L): -0.148 ----- ----- -0.724 ----- 0.179 RESID 140 (S): 3.105 ----- ----- -2.723 ----- 0.533 RESID 141 (K): -5.793 ----- ----- 0.370 ----- -0.333 RESID 142 (K): 0.512 ----- ----- -3.087 ----- -0.284 RESID 143 (M): -3.686 ----- ----- 0.144 ----- 0.182 RESID 144 (V): -1.098 ----- ----- 0.443 ----- -0.381 RESID 145 (D): 4.721 ----- ----- -0.058 ----- 1.226 RESID 146 (P): ----- -0.188 ----- -0.285 ----- ----- RESID 147 (E): -1.607 ----- ----- -0.709 ----- -0.038 RESID 148 (K): -1.144 ----- ----- 0.027 ----- 0.302 RESID 149 (P): ----- -0.052 ----- 0.257 ----- ----- RESID 150 (Q): 4.929 ----- ----- -0.468 ----- 1.095 RESID 151 (L): -2.517 ----- ----- -1.437 ----- -0.378 RESID 152 (G): -1.256 ----- ----- -0.435 ----- 0.006 RESID 153 (M): -0.915 ----- ----- -0.667 ----- -0.019 RESID 154 (I): -4.084 ----- ----- -0.326 ----- -0.623 RESID 155 (D): -9.561 ----- ----- 1.264 ----- -0.631 RESID 156 (R): -0.717 ----- ----- -0.348 ----- -0.366 RESID 157 (W): -3.534 ----- ----- 0.322 ----- 0.276 RESID 158 (Y): 0.042 ----- ----- -1.481 ----- 0.651 RESID 159 (H): -0.820 ----- ----- 1.883 ----- 1.263 RESID 160 (P): ----- -0.097 ----- 1.411 ----- ----- RESID 161 (G): -5.455 ----- ----- -0.619 ----- 0.594 RESID 162 (C): 0.582 ----- ----- -0.129 ----- -1.030 RESID 163 (F): 2.818 ----- ----- -0.925 ----- 0.021 RESID 164 (V): -3.717 ----- ----- 0.083 ----- -0.121 RESID 165 (K): -1.251 ----- ----- -0.583 ----- -0.448 RESID 166 (N): -0.058 ----- ----- -0.043 ----- -0.241 RESID 167 (R): -0.928 ----- ----- 0.377 ----- -0.382 RESID 168 (E): -1.003 ----- ----- -0.391 ----- -0.124 RESID 169 (E): 2.530 ----- ----- 0.481 ----- -0.065 RESID 170 (L): -0.680 ----- ----- 0.119 ----- -0.026 RESID 171 (G): -0.089 ----- ----- -0.547 ----- -0.038 RESID 172 (F): 2.457 ----- ----- 1.700 ----- -0.028 RESID 173 (R): 1.545 ----- ----- -0.854 ----- -1.665 RESID 174 (P): ----- -0.328 ----- -0.089 ----- ----- RESID 175 (E): -4.461 ----- ----- -0.081 ----- 0.444 RESID 176 (Y): 2.921 ----- ----- -5.802 ----- 0.437 RESID 177 (S): -4.313 ----- ----- -0.634 ----- -1.505 RESID 178 (A): -2.452 ----- ----- -1.399 ----- -0.092 RESID 179 (S): -4.708 ----- ----- -0.877 ----- -0.767 RESID 180 (Q): -0.907 ----- ----- 0.177 ----- 0.322 RESID 181 (L): -1.985 ----- ----- -0.138 ----- 0.151 RESID 182 (K): 4.516 ----- ----- 1.020 ----- 0.353 RESID 183 (G): -0.998 ----- ----- -0.491 ----- 0.222 RESID 184 (F): -0.475 ----- ----- -0.380 ----- -0.022 RESID 185 (S): -6.893 ----- ----- -0.832 ----- -0.447 RESID 186 (L): -1.151 ----- ----- 0.261 ----- 0.013 RESID 187 (L): -1.287 ----- ----- 0.377 ----- -0.149 RESID 188 (A): -1.798 ----- ----- -0.397 ----- 0.350 RESID 189 (T): 1.145 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.769 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.701 ----- ----- -0.296 ----- -0.636 RESID 192 (K): 0.829 ----- ----- 0.379 ----- 0.344 RESID 193 (E): -3.883 ----- ----- -0.862 ----- 0.076 RESID 194 (A): -0.706 ----- ----- -0.316 ----- -0.071 RESID 195 (L): -0.842 ----- ----- -0.587 ----- 0.361 RESID 196 (K): -0.339 ----- ----- -0.155 ----- 0.260 RESID 197 (K): -3.691 ----- ----- -0.923 ----- -0.509 RESID 198 (Q): -1.346 ----- ----- 0.037 ----- -0.374 RESID 199 (L): -4.646 ----- ----- -0.717 ----- -0.258 RESID 200 (P): ----- ----- ----- -0.869 ----- ----- RESID 201 (G): 0.275 ----- ----- -1.531 ----- -0.112 RESID 202 (V): -5.314 ----- ----- -0.265 ----- 0.125 RESID 203 (K): -1.098 ----- ----- 0.395 ----- 0.137 RESID 204 (S): 0.335 ----- ----- -0.480 ----- -0.034 RESID 205 (E): -2.778 ----- ----- -0.487 ----- -0.051 RESID 206 (G): 3.408 ----- ----- -0.030 ----- 0.033 RESID 207 (K): 2.798 ----- ----- -0.116 ----- 0.231 RESID 208 (R): 0.759 ----- ----- -0.579 ----- -0.185 RESID 209 (K): -1.163 ----- ----- 0.282 ----- -0.034 RESID 210 (G): 1.283 ----- ----- -0.671 ----- 0.423 RESID 211 (D): -3.895 ----- ----- 0.330 ----- 0.183 RESID 212 (E): -1.774 ----- ----- -0.615 ----- -0.201 RESID 213 (V): -3.873 ----- ----- -2.047 ----- -0.058 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 199 Average Difference: 0.972 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 4 Average Difference: 0.166 +/- 0.122 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 209 Average Difference: 0.382 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.047 +/- 0.524 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.388 -0.339 RESID 4 (S): N 117.200 117.200 114.091 3.109 RESID 4 (S): CA 58.033 58.033 59.329 -1.296 RESID 4 (S): H 8.517 8.517 8.038 0.479 RESID 5 (S): N 117.200 117.200 116.517 0.683 RESID 5 (S): CA 57.862 57.862 58.153 -0.291 RESID 5 (S): H 8.360 8.360 8.411 -0.051 RESID 6 (D): N 122.367 122.367 121.710 0.657 RESID 6 (D): CA 53.834 53.834 54.746 -0.912 RESID 6 (D): H 8.319 8.319 8.699 -0.380 RESID 7 (K): N 120.499 120.499 118.337 2.162 RESID 7 (K): CA 55.812 55.812 56.962 -1.150 RESID 7 (K): H 8.147 8.147 7.464 0.683 RESID 8 (L): N 123.053 123.053 121.878 1.175 RESID 8 (L): CA 55.461 55.461 55.606 -0.145 RESID 8 (L): H 8.763 8.763 8.696 0.067 RESID 9 (Y): N 110.539 110.539 115.958 -5.419 RESID 9 (Y): CA 53.925 53.925 56.245 -2.320 RESID 9 (Y): H 6.704 6.704 7.448 -0.744 RESID 10 (R): N 120.781 120.781 120.528 0.253 RESID 10 (R): CA 54.084 54.084 54.769 -0.685 RESID 10 (R): H 8.290 8.290 8.854 -0.564 RESID 11 (V): N 122.794 122.794 124.654 -1.860 RESID 11 (V): CA 58.094 58.094 59.647 -1.553 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.224 -4.957 RESID 12 (E): CA 54.241 54.241 54.757 -0.516 RESID 12 (E): H 8.395 8.395 8.364 0.031 RESID 13 (Y): N 118.383 118.383 120.276 -1.893 RESID 13 (Y): CA 56.812 56.812 57.442 -0.630 RESID 13 (Y): H 7.798 7.798 8.356 -0.558 RESID 14 (A): N 125.582 125.582 127.345 -1.763 RESID 14 (A): CA 53.921 53.921 53.043 0.878 RESID 14 (A): H 9.433 9.433 8.783 0.650 RESID 15 (K): N 121.794 121.794 123.586 -1.792 RESID 15 (K): CA 58.186 58.186 58.669 -0.483 RESID 15 (K): H 6.651 6.651 8.598 -1.947 RESID 16 (S): N 112.794 112.794 109.000 3.794 RESID 16 (S): CA 56.576 56.576 56.535 0.041 RESID 16 (S): H 7.692 7.692 7.376 0.316 RESID 17 (G): N 108.978 108.978 106.686 2.292 RESID 17 (G): CA 45.130 45.130 45.014 0.116 RESID 17 (G): H 9.094 9.094 8.665 0.429 RESID 18 (R): N 115.194 115.194 119.855 -4.661 RESID 18 (R): CA 56.180 56.180 56.273 -0.093 RESID 18 (R): H 8.473 8.473 7.570 0.903 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.212 -0.509 RESID 19 (A): H 8.773 8.773 8.063 0.710 RESID 20 (S): N 116.692 116.692 117.912 -1.220 RESID 20 (S): CA 56.681 56.681 56.589 0.092 RESID 20 (S): H 8.589 8.589 8.292 0.297 RESID 21 (C): N 125.273 125.273 125.008 0.265 RESID 21 (C): CA 57.694 57.694 59.470 -1.776 RESID 21 (C): H 8.043 8.043 8.749 -0.706 RESID 22 (K): N 128.187 128.187 129.024 -0.837 RESID 22 (K): CA 55.880 55.880 57.448 -1.568 RESID 22 (K): H 8.556 8.556 8.139 0.417 RESID 23 (K): N 121.212 121.212 119.077 2.135 RESID 23 (K): CA 57.076 57.076 58.058 -0.982 RESID 23 (K): H 8.954 8.954 7.856 1.098 RESID 24 (C): N 116.990 116.990 116.892 0.098 RESID 24 (C): CA 58.788 58.788 57.854 0.934 RESID 24 (C): H 8.159 8.159 8.133 0.026 RESID 25 (S): N 116.069 116.069 113.923 2.146 RESID 25 (S): CA 61.034 61.034 60.211 0.823 RESID 25 (S): H 8.079 8.079 8.255 -0.176 RESID 26 (E): N 120.600 120.600 122.477 -1.877 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.550 0.699 RESID 27 (S): N 116.320 116.320 115.787 0.533 RESID 27 (S): CA 58.834 58.834 58.780 0.054 RESID 27 (S): H 8.712 8.712 8.649 0.063 RESID 28 (I): N 126.595 126.595 123.534 3.061 RESID 28 (I): CA 58.173 58.173 58.656 -0.483 RESID 28 (I): H 8.420 8.420 9.033 -0.613 RESID 29 (P): CA 62.579 62.579 62.175 0.404 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.392 -0.183 RESID 30 (K): H 8.712 8.712 8.285 0.427 RESID 31 (D): N 120.020 120.020 120.014 0.006 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.911 0.220 RESID 32 (S): N 115.746 115.746 114.683 1.063 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.765 0.141 RESID 33 (L): N 123.097 123.097 125.544 -2.447 RESID 33 (L): CA 55.794 55.794 55.417 0.376 RESID 33 (L): H 8.808 8.808 8.705 0.103 RESID 34 (R): N 124.588 124.588 124.452 0.136 RESID 34 (R): CA 53.495 53.495 54.065 -0.570 RESID 34 (R): H 9.076 9.076 8.580 0.496 RESID 35 (M): N 118.607 118.607 119.313 -0.706 RESID 35 (M): CA 53.003 53.003 54.357 -1.354 RESID 35 (M): H 8.521 8.521 8.615 -0.094 RESID 36 (A): N 123.494 123.494 122.077 1.417 RESID 36 (A): CA 49.299 49.299 50.065 -0.766 RESID 36 (A): H 9.440 9.440 8.816 0.624 RESID 37 (I): N 116.136 116.136 122.866 -6.730 RESID 37 (I): CA 59.805 59.805 59.700 0.105 RESID 37 (I): H 7.849 7.849 8.148 -0.299 RESID 38 (M): N 125.094 125.094 129.746 -4.652 RESID 38 (M): CA 52.292 52.292 56.999 -4.707 RESID 38 (M): H 8.242 8.242 8.569 -0.327 RESID 39 (V): N 121.400 121.400 121.709 -0.309 RESID 39 (V): CA 59.383 59.383 61.434 -2.051 RESID 39 (V): H 8.523 8.523 7.678 0.845 RESID 40 (Q): N 123.935 123.935 126.247 -2.312 RESID 40 (Q): CA 55.578 55.578 56.191 -0.613 RESID 40 (Q): H 8.402 8.402 8.726 -0.324 RESID 42 (P): CA 62.881 62.881 64.201 -1.320 RESID 43 (M): N 116.094 116.094 115.794 0.300 RESID 43 (M): CA 55.596 55.596 55.736 -0.140 RESID 43 (M): H 8.014 8.014 7.781 0.233 RESID 44 (F): N 115.285 115.285 113.855 1.430 RESID 44 (F): CA 54.826 54.826 55.789 -0.963 RESID 44 (F): H 7.038 7.038 7.047 -0.009 RESID 45 (D): N 118.794 118.794 122.045 -3.251 RESID 45 (D): CA 53.162 53.162 55.290 -2.128 RESID 45 (D): H 8.373 8.373 8.669 -0.296 RESID 46 (G): N 110.990 110.990 111.006 -0.016 RESID 46 (G): CA 44.234 44.234 44.706 -0.472 RESID 46 (G): H 7.382 7.382 7.837 -0.455 RESID 47 (K): N 116.894 116.894 121.495 -4.601 RESID 47 (K): CA 54.030 54.030 55.087 -1.057 RESID 47 (K): H 8.049 8.049 8.352 -0.303 RESID 48 (V): N 116.436 116.436 124.093 -7.657 RESID 48 (V): CA 56.703 56.703 58.400 -1.697 RESID 48 (V): H 8.920 8.920 8.831 0.089 RESID 49 (P): CA 61.596 61.596 61.497 0.099 RESID 50 (H): N 124.294 124.294 123.003 1.291 RESID 50 (H): CA 53.907 53.907 54.809 -0.902 RESID 50 (H): H 8.678 8.678 7.556 1.122 RESID 51 (W): N 121.479 121.479 124.321 -2.842 RESID 51 (W): CA 57.129 57.129 56.776 0.353 RESID 51 (W): H 8.756 8.756 8.154 0.602 RESID 52 (Y): N 114.163 114.163 115.601 -1.438 RESID 52 (Y): CA 56.066 56.066 57.327 -1.261 RESID 52 (Y): H 9.313 9.313 9.146 0.167 RESID 53 (H): N 118.763 118.763 120.663 -1.900 RESID 53 (H): CA 59.604 59.604 58.135 1.469 RESID 53 (H): H 8.838 8.838 8.384 0.454 RESID 54 (F): N 123.038 123.038 124.295 -1.257 RESID 54 (F): CA 63.458 63.458 62.454 1.004 RESID 54 (F): H 8.501 8.501 8.273 0.228 RESID 55 (S): N 108.978 108.978 114.939 -5.961 RESID 55 (S): CA 61.219 61.219 61.669 -0.450 RESID 55 (S): H 9.170 9.170 8.635 0.535 RESID 56 (C): N 119.739 119.739 121.557 -1.818 RESID 56 (C): CA 62.790 62.790 62.250 0.540 RESID 56 (C): H 7.016 7.016 8.285 -1.269 RESID 57 (F): N 117.761 117.761 121.659 -3.898 RESID 57 (F): CA 60.929 60.929 61.611 -0.682 RESID 57 (F): H 8.017 8.017 8.081 -0.064 RESID 58 (W): N 114.702 114.702 114.332 0.370 RESID 58 (W): CA 56.453 56.453 57.905 -1.452 RESID 58 (W): H 6.496 6.496 7.543 -1.047 RESID 59 (K): N 117.393 117.393 119.795 -2.402 RESID 59 (K): CA 56.514 56.514 58.092 -1.578 RESID 59 (K): H 7.539 7.539 7.650 -0.111 RESID 60 (V): N 114.682 114.682 118.042 -3.360 RESID 60 (V): CA 62.105 62.105 63.172 -1.067 RESID 60 (V): H 7.072 7.072 7.503 -0.431 RESID 61 (G): N 105.827 105.827 107.134 -1.307 RESID 61 (G): CA 45.394 45.394 44.690 0.704 RESID 61 (G): H 7.428 7.428 7.606 -0.178 RESID 62 (H): N 119.294 119.294 121.020 -1.726 RESID 62 (H): CA 55.540 55.540 56.559 -1.019 RESID 62 (H): H 7.560 7.560 7.690 -0.130 RESID 63 (S): N 116.800 116.800 117.153 -0.353 RESID 63 (S): CA 57.052 57.052 57.224 -0.172 RESID 63 (S): H 8.374 8.374 8.433 -0.059 RESID 64 (I): N 125.724 125.724 124.289 1.435 RESID 64 (I): CA 60.192 60.192 60.933 -0.741 RESID 64 (I): H 8.765 8.765 8.636 0.129 RESID 65 (R): N 126.352 126.352 125.447 0.905 RESID 65 (R): CA 56.787 56.787 56.978 -0.191 RESID 65 (R): H 8.989 8.989 8.530 0.459 RESID 66 (H): N 115.852 115.852 116.933 -1.081 RESID 66 (H): CA 51.801 51.801 52.595 -0.794 RESID 66 (H): H 8.828 8.828 7.812 1.016 RESID 67 (P): CA 65.218 65.218 65.337 -0.118 RESID 68 (D): N 110.757 110.757 116.021 -5.264 RESID 68 (D): CA 54.924 54.924 56.358 -1.434 RESID 68 (D): H 8.534 8.534 8.313 0.221 RESID 69 (V): N 114.622 114.622 113.240 1.382 RESID 69 (V): CA 62.228 62.228 63.289 -1.061 RESID 69 (V): H 7.165 7.165 7.189 -0.024 RESID 70 (E): N 115.759 115.759 118.376 -2.617 RESID 70 (E): CA 57.436 57.436 57.518 -0.082 RESID 70 (E): H 7.841 7.841 7.831 0.010 RESID 71 (V): N 117.015 117.015 118.903 -1.888 RESID 71 (V): CA 60.245 60.245 61.061 -0.816 RESID 71 (V): H 7.807 7.807 7.916 -0.109 RESID 72 (D): N 131.432 131.432 128.668 2.764 RESID 72 (D): CA 55.707 55.707 55.212 0.495 RESID 72 (D): H 9.015 9.015 8.965 0.050 RESID 73 (G): N 112.946 112.946 113.510 -0.564 RESID 73 (G): CA 44.920 44.920 46.138 -1.218 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.714 0.479 RESID 74 (F): H 7.634 7.634 7.693 -0.059 RESID 75 (S): N 109.154 109.154 112.687 -3.533 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.295 -0.308 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.923 -1.688 RESID 77 (L): CA 53.829 53.829 54.754 -0.925 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.741 -0.735 RESID 78 (R): CA 57.014 57.014 56.650 0.364 RESID 78 (R): H 8.618 8.618 8.427 0.191 RESID 79 (W): N 124.564 124.564 124.715 -0.151 RESID 79 (W): CA 61.693 61.693 60.926 0.767 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.828 -0.343 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.687 -0.962 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.698 -0.486 RESID 82 (Q): N 121.276 121.276 119.130 2.146 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.742 0.371 RESID 83 (Q): N 114.743 114.743 118.615 -3.872 RESID 83 (Q): CA 57.550 57.550 58.304 -0.754 RESID 83 (Q): H 7.598 7.598 7.830 -0.232 RESID 84 (K): N 120.052 120.052 121.423 -1.371 RESID 84 (K): CA 59.337 59.337 60.051 -0.714 RESID 84 (K): H 7.580 7.580 8.123 -0.543 RESID 85 (V): N 121.053 121.053 118.992 2.061 RESID 85 (V): CA 67.173 67.173 67.771 -0.598 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.493 -2.272 RESID 86 (K): CA 60.312 60.312 59.887 0.425 RESID 86 (K): H 8.280 8.280 7.997 0.283 RESID 87 (K): N 117.522 117.522 118.921 -1.399 RESID 87 (K): CA 58.507 58.507 59.640 -1.133 RESID 87 (K): H 8.643 8.643 8.279 0.364 RESID 88 (T): N 116.017 116.017 116.644 -0.627 RESID 88 (T): CA 66.081 66.081 66.124 -0.042 RESID 88 (T): H 7.837 7.837 8.186 -0.349 RESID 89 (A): N 123.210 123.210 123.308 -0.098 RESID 89 (A): CA 54.197 54.197 54.779 -0.582 RESID 89 (A): H 7.830 7.830 7.860 -0.030 RESID 90 (E): N 116.765 116.765 118.415 -1.650 RESID 90 (E): CA 57.866 57.866 59.091 -1.225 RESID 90 (E): H 7.712 7.712 7.446 0.266 RESID 91 (A): N 120.568 120.568 119.930 0.638 RESID 91 (A): CA 52.512 52.512 52.883 -0.371 RESID 91 (A): H 7.473 7.473 7.750 -0.277 RESID 92 (G): N 106.372 106.372 105.512 0.860 RESID 92 (G): CA 45.200 45.200 45.634 -0.434 RESID 92 (G): H 7.896 7.896 7.114 0.782 RESID 93 (G): N 106.355 106.355 110.682 -4.327 RESID 93 (G): CA 44.404 44.404 45.083 -0.679 RESID 93 (G): H 7.772 7.772 8.118 -0.346 RESID 94 (V): N 118.147 118.147 123.779 -5.632 RESID 94 (V): CA 61.921 61.921 61.333 0.588 RESID 94 (V): H 7.838 7.838 8.367 -0.529 RESID 95 (T): N 116.905 116.905 114.872 2.033 RESID 95 (T): CA 61.544 61.544 60.012 1.532 RESID 95 (T): H 8.147 8.147 7.566 0.581 RESID 96 (G): N 110.815 110.815 109.013 1.802 RESID 96 (G): CA 44.858 44.858 45.520 -0.661 RESID 96 (G): H 8.318 8.318 8.529 -0.211 RESID 97 (K): N 120.781 120.781 122.358 -1.577 RESID 97 (K): CA 55.966 55.966 58.607 -2.641 RESID 97 (K): H 8.245 8.245 8.616 -0.371 RESID 98 (G): N 109.911 109.911 104.014 5.897 RESID 98 (G): CA 45.016 45.016 45.526 -0.510 RESID 98 (G): H 8.485 8.485 8.288 0.197 RESID 99 (Q): N 119.745 119.745 119.600 0.145 RESID 99 (Q): CA 55.478 55.478 58.434 -2.956 RESID 99 (Q): H 8.291 8.291 8.443 -0.152 RESID 100 (D): N 120.767 120.767 121.045 -0.278 RESID 100 (D): CA 54.258 54.258 54.048 0.210 RESID 100 (D): H 8.372 8.372 8.232 0.140 RESID 101 (G): N 108.642 108.642 108.410 0.232 RESID 101 (G): CA 45.087 45.087 45.032 0.055 RESID 101 (G): H 8.273 8.273 7.733 0.540 RESID 102 (I): N 119.653 119.653 120.894 -1.241 RESID 102 (I): CA 61.114 61.114 61.124 -0.010 RESID 102 (I): H 7.990 7.990 7.637 0.353 RESID 103 (G): N 112.288 112.288 113.788 -1.500 RESID 103 (G): CA 44.990 44.990 44.610 0.380 RESID 103 (G): H 8.517 8.517 8.678 -0.161 RESID 104 (S): N 115.552 115.552 114.941 0.611 RESID 104 (S): CA 58.120 58.120 57.776 0.344 RESID 104 (S): H 8.163 8.163 8.104 0.059 RESID 105 (K): N 122.601 122.601 125.584 -2.983 RESID 105 (K): CA 56.058 56.058 55.127 0.931 RESID 105 (K): H 8.337 8.337 8.208 0.129 RESID 106 (A): N 124.219 124.219 124.839 -0.620 RESID 106 (A): CA 52.213 52.213 52.000 0.213 RESID 106 (A): H 8.153 8.153 8.437 -0.284 RESID 107 (E): N 119.472 119.472 121.107 -1.635 RESID 107 (E): CA 55.794 55.794 56.011 -0.217 RESID 107 (E): H 8.239 8.239 8.053 0.186 RESID 108 (K): N 123.677 123.677 126.109 -2.432 RESID 108 (K): CA 56.383 56.383 55.797 0.586 RESID 108 (K): H 8.605 8.605 8.565 0.040 RESID 109 (T): N 115.958 115.958 116.454 -0.496 RESID 109 (T): CA 62.041 62.041 61.425 0.616 RESID 109 (T): H 8.021 8.021 8.288 -0.267 RESID 110 (L): N 127.056 127.056 128.714 -1.658 RESID 110 (L): CA 54.258 54.258 55.033 -0.775 RESID 110 (L): H 8.920 8.920 8.252 0.668 RESID 111 (G): N 106.863 106.863 108.316 -1.453 RESID 111 (G): CA 45.622 45.622 45.311 0.311 RESID 111 (G): H 8.418 8.418 8.532 -0.114 RESID 112 (D): N 115.365 115.365 118.760 -3.395 RESID 112 (D): CA 53.565 53.565 53.718 -0.153 RESID 112 (D): H 8.680 8.680 8.088 0.592 RESID 113 (F): N 115.749 115.749 117.945 -2.196 RESID 113 (F): CA 56.112 56.112 56.249 -0.137 RESID 113 (F): H 7.232 7.232 7.546 -0.314 RESID 114 (A): N 123.603 123.603 124.666 -1.063 RESID 114 (A): CA 50.537 50.537 50.354 0.183 RESID 114 (A): H 8.392 8.392 8.808 -0.416 RESID 115 (A): N 118.473 118.473 122.520 -4.047 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.535 0.081 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.345 0.350 RESID 117 (Y): N 117.299 117.299 120.132 -2.833 RESID 117 (Y): CA 57.752 57.752 58.097 -0.346 RESID 117 (Y): H 7.921 7.921 8.426 -0.505 RESID 118 (A): N 124.586 124.586 126.335 -1.749 RESID 118 (A): CA 53.372 53.372 52.784 0.588 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.137 -2.285 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.645 -1.986 RESID 120 (S): N 112.350 112.350 108.463 3.887 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.599 -4.605 RESID 122 (R): CA 56.532 56.532 56.383 0.149 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.212 3.782 RESID 123 (S): CA 57.611 57.611 57.899 -0.288 RESID 123 (S): H 9.424 9.424 7.665 1.760 RESID 124 (T): N 118.394 118.394 114.730 3.664 RESID 124 (T): CA 61.652 61.652 61.802 -0.150 RESID 124 (T): H 8.685 8.685 7.892 0.793 RESID 125 (C): N 126.502 126.502 126.569 -0.067 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.611 0.783 RESID 126 (K): CA 55.136 55.136 56.488 -1.352 RESID 126 (K): H 8.638 8.638 8.006 0.632 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.017 -0.483 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.537 2.054 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.439 -0.143 RESID 129 (M): CA 56.505 56.505 56.609 -0.104 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.752 -3.280 RESID 131 (K): CA 56.014 56.014 56.888 -0.874 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.674 -2.433 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.967 0.152 RESID 133 (E): N 128.930 128.930 127.173 1.757 RESID 133 (E): CA 56.198 56.198 55.111 1.087 RESID 133 (E): H 8.721 8.721 8.560 0.161 RESID 134 (K): N 122.211 122.211 123.427 -1.216 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.079 -0.443 RESID 137 (V): CA 64.089 64.089 63.598 0.491 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.576 -3.106 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.746 -0.131 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.673 3.093 RESID 140 (S): CA 54.504 54.504 57.223 -2.719 RESID 140 (S): H 9.278 9.278 8.740 0.538 RESID 141 (K): N 118.714 118.714 124.403 -5.689 RESID 141 (K): CA 54.680 54.680 54.096 0.584 RESID 141 (K): H 7.840 7.840 8.128 -0.288 RESID 142 (K): N 126.494 126.494 125.731 0.763 RESID 142 (K): CA 54.522 54.522 57.550 -3.028 RESID 142 (K): H 8.063 8.063 8.252 -0.189 RESID 143 (M): N 119.894 119.894 123.525 -3.631 RESID 143 (M): CA 54.675 54.675 54.578 0.097 RESID 143 (M): H 8.804 8.804 8.600 0.204 RESID 144 (V): N 122.028 122.028 123.019 -0.991 RESID 144 (V): CA 61.645 61.645 61.303 0.341 RESID 144 (V): H 8.193 8.193 8.588 -0.395 RESID 145 (D): N 131.694 131.694 127.740 3.954 RESID 145 (D): CA 50.326 50.326 51.260 -0.934 RESID 145 (D): H 9.811 9.811 8.674 1.137 RESID 146 (P): HA 4.108 4.108 4.328 -0.220 RESID 146 (P): CA 64.107 64.107 64.285 -0.178 RESID 147 (E): N 115.294 115.294 116.343 -1.049 RESID 147 (E): CA 56.541 56.541 57.319 -0.778 RESID 147 (E): H 8.320 8.320 8.563 -0.243 RESID 148 (K): N 117.929 117.929 119.229 -1.300 RESID 148 (K): CA 53.097 53.097 53.859 -0.762 RESID 148 (K): H 7.660 7.660 7.341 0.319 RESID 149 (P): HA 4.233 4.233 4.328 -0.095 RESID 149 (P): CA 64.886 64.886 64.520 0.366 RESID 150 (Q): N 119.531 119.531 115.527 4.004 RESID 150 (Q): CA 56.883 56.883 57.336 -0.452 RESID 150 (Q): H 9.378 9.378 8.304 1.074 RESID 151 (L): N 117.441 117.441 117.680 -0.239 RESID 151 (L): CA 54.333 54.333 55.798 -1.466 RESID 151 (L): H 7.142 7.142 7.382 -0.240 RESID 152 (G): N 103.991 103.991 104.873 -0.882 RESID 152 (G): CA 44.272 44.272 44.620 -0.348 RESID 152 (G): H 7.441 7.441 7.407 0.034 RESID 153 (M): N 120.094 120.094 121.044 -0.950 RESID 153 (M): CA 55.456 55.456 55.984 -0.528 RESID 153 (M): H 8.224 8.224 8.173 0.051 RESID 154 (I): N 121.419 121.419 125.432 -4.013 RESID 154 (I): CA 58.867 58.867 59.287 -0.420 RESID 154 (I): H 8.168 8.168 8.628 -0.460 RESID 155 (D): N 118.739 118.739 128.079 -9.340 RESID 155 (D): CA 55.803 55.803 54.542 1.261 RESID 155 (D): H 7.966 7.966 8.567 -0.601 RESID 156 (R): N 123.603 123.603 124.294 -0.691 RESID 156 (R): CA 54.689 54.689 55.021 -0.332 RESID 156 (R): H 7.803 7.803 8.144 -0.341 RESID 157 (W): N 122.394 122.394 125.913 -3.519 RESID 157 (W): CA 56.769 56.769 56.437 0.333 RESID 157 (W): H 8.527 8.527 8.241 0.286 RESID 158 (Y): N 114.400 114.400 114.335 0.065 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.095 0.657 RESID 159 (H): N 120.603 120.603 121.415 -0.812 RESID 159 (H): CA 57.330 57.330 55.432 1.898 RESID 159 (H): H 9.511 9.511 8.245 1.266 RESID 160 (P): HA 4.096 4.096 4.195 -0.099 RESID 160 (P): CA 67.118 67.118 65.704 1.415 RESID 161 (G): N 102.275 102.275 107.734 -5.459 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.630 0.577 RESID 162 (C): CA 62.166 62.166 62.294 -0.127 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.636 0.023 RESID 164 (V): N 115.858 115.858 119.571 -3.713 RESID 164 (V): CA 66.673 66.673 66.595 0.078 RESID 164 (V): H 8.235 8.235 8.358 -0.123 RESID 165 (K): N 118.473 118.473 119.729 -1.256 RESID 165 (K): CA 58.727 58.727 59.311 -0.584 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.709 -0.060 RESID 166 (N): CA 52.635 52.635 52.682 -0.047 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.081 -0.936 RESID 167 (R): CA 60.481 60.481 60.115 0.366 RESID 167 (R): H 7.119 7.119 7.504 -0.385 RESID 168 (E): N 118.509 118.509 119.518 -1.009 RESID 168 (E): CA 59.103 59.103 59.499 -0.396 RESID 168 (E): H 8.424 8.424 8.552 -0.128 RESID 169 (E): N 122.739 122.739 119.909 2.830 RESID 169 (E): CA 58.892 58.892 58.484 0.408 RESID 169 (E): H 8.395 8.395 8.337 0.058 RESID 170 (L): N 115.955 115.955 117.097 -1.142 RESID 170 (L): CA 54.925 54.925 54.861 0.064 RESID 170 (L): H 7.761 7.761 7.782 -0.021 RESID 171 (G): N 106.618 106.618 106.135 0.483 RESID 171 (G): CA 45.188 45.188 45.745 -0.556 RESID 171 (G): H 7.734 7.734 7.718 0.016 RESID 172 (F): N 123.738 123.738 121.314 2.424 RESID 172 (F): CA 57.734 57.734 56.044 1.690 RESID 172 (F): H 8.125 8.125 8.180 -0.055 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 56.008 -0.854 RESID 173 (R): H 5.925 5.925 7.592 -1.667 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.248 -0.085 RESID 175 (E): N 112.619 112.619 116.950 -4.331 RESID 175 (E): CA 56.944 56.944 56.892 0.052 RESID 175 (E): H 8.966 8.966 8.605 0.361 RESID 176 (Y): N 122.386 122.386 119.458 2.928 RESID 176 (Y): CA 52.993 52.993 58.784 -5.791 RESID 176 (Y): H 7.514 7.514 7.074 0.440 RESID 177 (S): N 112.252 112.252 116.562 -4.310 RESID 177 (S): CA 55.415 55.415 56.049 -0.634 RESID 177 (S): H 8.126 8.126 9.625 -1.499 RESID 178 (A): N 121.897 121.897 124.352 -2.455 RESID 178 (A): CA 53.959 53.959 55.360 -1.401 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.766 -0.874 RESID 179 (S): H 7.450 7.450 8.215 -0.765 RESID 180 (Q): N 118.340 118.340 119.275 -0.935 RESID 180 (Q): CA 55.953 55.953 55.744 0.209 RESID 180 (Q): H 7.598 7.598 7.261 0.337 RESID 181 (L): N 119.508 119.508 121.481 -1.973 RESID 181 (L): CA 55.136 55.136 55.277 -0.141 RESID 181 (L): H 7.652 7.652 7.493 0.159 RESID 182 (K): N 128.519 128.519 124.010 4.509 RESID 182 (K): CA 58.640 58.640 57.626 1.014 RESID 182 (K): H 9.088 9.088 8.735 0.353 RESID 183 (G): N 113.965 113.965 114.946 -0.981 RESID 183 (G): CA 44.902 44.902 45.393 -0.491 RESID 183 (G): H 8.929 8.929 8.700 0.229 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 62.003 -0.389 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.548 -6.895 RESID 185 (S): CA 60.578 60.578 61.413 -0.835 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.439 0.259 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.086 -1.287 RESID 187 (L): CA 54.130 54.130 53.754 0.376 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.066 -1.814 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.788 1.151 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.276 -0.695 RESID 191 (D): CA 57.005 57.005 57.298 -0.293 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.683 -3.883 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.949 -0.709 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.271 -0.352 RESID 196 (K): CA 59.454 59.454 59.612 -0.158 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 117.491 -2.193 RESID 197 (K): CA 58.085 58.085 58.866 -0.781 RESID 197 (K): H 7.322 7.322 7.864 -0.542 RESID 198 (Q): N 115.826 115.826 116.278 -0.452 RESID 198 (Q): CA 57.281 57.281 57.117 0.164 RESID 198 (Q): H 7.315 7.315 7.615 -0.300 RESID 199 (L): N 117.828 117.828 122.447 -4.619 RESID 199 (L): CA 51.380 51.380 52.099 -0.718 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 63.983 -0.457 RESID 201 (G): N 108.409 108.409 106.487 1.922 RESID 201 (G): CA 44.297 44.297 45.258 -0.960 RESID 201 (G): H 8.370 8.370 8.088 0.282 RESID 202 (V): N 120.044 120.044 125.138 -5.094 RESID 202 (V): CA 61.298 61.298 62.707 -1.409 RESID 202 (V): H 8.050 8.050 8.206 -0.156 RESID 203 (K): N 124.891 124.891 126.822 -1.931 RESID 203 (K): CA 55.636 55.636 56.441 -0.805 RESID 203 (K): H 8.350 8.350 8.633 -0.283 RESID 204 (S): N 117.895 117.895 117.272 0.623 RESID 204 (S): CA 57.849 57.849 57.948 -0.099 RESID 204 (S): H 8.375 8.375 8.323 0.052 RESID 205 (E): N 123.136 123.136 125.321 -2.185 RESID 205 (E): CA 56.237 56.237 55.987 0.250 RESID 205 (E): H 8.516 8.516 8.534 -0.018 RESID 206 (G): N 109.546 109.546 107.457 2.089 RESID 206 (G): CA 44.867 44.867 45.058 -0.191 RESID 206 (G): H 8.378 8.378 8.323 0.055 RESID 207 (K): N 120.795 120.795 123.389 -2.594 RESID 207 (K): CA 55.675 55.675 56.631 -0.956 RESID 207 (K): H 8.120 8.120 8.240 -0.120 RESID 208 (R): N 122.719 122.719 122.178 0.541 RESID 208 (R): CA 55.610 55.610 56.413 -0.803 RESID 208 (R): H 8.403 8.403 8.596 -0.193 RESID 209 (K): N 122.771 122.771 125.434 -2.663 RESID 209 (K): CA 56.294 56.294 56.584 -0.290 RESID 209 (K): H 8.344 8.344 8.737 -0.393 RESID 210 (G): N 110.488 110.488 107.568 2.920 RESID 210 (G): CA 45.060 45.060 44.374 0.686 RESID 210 (G): H 8.587 8.587 7.640 0.947 RESID 211 (D): N 120.011 120.011 120.488 -0.477 RESID 211 (D): CA 53.933 53.933 53.754 0.179 RESID 211 (D): H 8.192 8.192 8.360 -0.168 RESID 212 (E): N 120.328 120.328 124.720 -4.392 RESID 212 (E): CA 56.435 56.435 56.808 -0.373 RESID 212 (E): H 8.386 8.386 8.687 -0.301 RESID 213 (V): N 119.504 119.504 126.332 -6.828 RESID 213 (V): CA 61.539 61.539 62.968 -1.429 RESID 213 (V): H 8.070 8.070 8.605 -0.535 N HA C CA CB H RESID 4 (S): 3.109 ----- ----- -1.296 ----- 0.479 RESID 5 (S): 0.683 ----- ----- -0.291 ----- -0.051 RESID 6 (D): 0.657 ----- ----- -0.912 ----- -0.380 RESID 7 (K): 2.162 ----- ----- -1.150 ----- 0.683 RESID 8 (L): 1.175 ----- ----- -0.145 ----- 0.067 RESID 9 (Y): -5.419 ----- ----- -2.320 ----- -0.744 RESID 10 (R): 0.253 ----- ----- -0.685 ----- -0.564 RESID 11 (V): -1.860 ----- ----- -1.553 ----- 0.098 RESID 12 (E): -4.957 ----- ----- -0.516 ----- 0.031 RESID 13 (Y): -1.893 ----- ----- -0.630 ----- -0.558 RESID 14 (A): -1.763 ----- ----- 0.878 ----- 0.650 RESID 15 (K): -1.792 ----- ----- -0.483 ----- -1.947 RESID 16 (S): 3.794 ----- ----- 0.041 ----- 0.316 RESID 17 (G): 2.292 ----- ----- 0.116 ----- 0.429 RESID 18 (R): -4.661 ----- ----- -0.093 ----- 0.903 RESID 19 (A): 0.962 ----- ----- -0.509 ----- 0.710 RESID 20 (S): -1.220 ----- ----- 0.092 ----- 0.297 RESID 21 (C): 0.265 ----- ----- -1.776 ----- -0.706 RESID 22 (K): -0.837 ----- ----- -1.568 ----- 0.417 RESID 23 (K): 2.135 ----- ----- -0.982 ----- 1.098 RESID 24 (C): 0.098 ----- ----- 0.934 ----- 0.026 RESID 25 (S): 2.146 ----- ----- 0.823 ----- -0.176 RESID 26 (E): -1.877 ----- ----- -1.631 ----- 0.699 RESID 27 (S): 0.533 ----- ----- 0.054 ----- 0.063 RESID 28 (I): 3.061 ----- ----- -0.483 ----- -0.613 RESID 29 (P): ----- ----- ----- 0.404 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.183 ----- 0.427 RESID 31 (D): 0.006 ----- ----- 1.105 ----- 0.220 RESID 32 (S): 1.063 ----- ----- 0.074 ----- 0.141 RESID 33 (L): -2.447 ----- ----- 0.376 ----- 0.103 RESID 34 (R): 0.136 ----- ----- -0.570 ----- 0.496 RESID 35 (M): -0.706 ----- ----- -1.354 ----- -0.094 RESID 36 (A): 1.417 ----- ----- -0.766 ----- 0.624 RESID 37 (I): -6.730 ----- ----- 0.105 ----- -0.299 RESID 38 (M): -4.652 ----- ----- -4.707 ----- -0.327 RESID 39 (V): -0.309 ----- ----- -2.051 ----- 0.845 RESID 40 (Q): -2.312 ----- ----- -0.613 ----- -0.324 RESID 42 (P): ----- ----- ----- -1.320 ----- ----- RESID 43 (M): 0.300 ----- ----- -0.140 ----- 0.233 RESID 44 (F): 1.430 ----- ----- -0.963 ----- -0.009 RESID 45 (D): -3.251 ----- ----- -2.128 ----- -0.296 RESID 46 (G): -0.016 ----- ----- -0.472 ----- -0.455 RESID 47 (K): -4.601 ----- ----- -1.057 ----- -0.303 RESID 48 (V): -7.657 ----- ----- -1.697 ----- 0.089 RESID 49 (P): ----- ----- ----- 0.099 ----- ----- RESID 50 (H): 1.291 ----- ----- -0.902 ----- 1.122 RESID 51 (W): -2.842 ----- ----- 0.353 ----- 0.602 RESID 52 (Y): -1.438 ----- ----- -1.261 ----- 0.167 RESID 53 (H): -1.900 ----- ----- 1.469 ----- 0.454 RESID 54 (F): -1.257 ----- ----- 1.004 ----- 0.228 RESID 55 (S): -5.961 ----- ----- -0.450 ----- 0.535 RESID 56 (C): -1.818 ----- ----- 0.540 ----- -1.269 RESID 57 (F): -3.898 ----- ----- -0.682 ----- -0.064 RESID 58 (W): 0.370 ----- ----- -1.452 ----- -1.047 RESID 59 (K): -2.402 ----- ----- -1.578 ----- -0.111 RESID 60 (V): -3.360 ----- ----- -1.067 ----- -0.431 RESID 61 (G): -1.307 ----- ----- 0.704 ----- -0.178 RESID 62 (H): -1.726 ----- ----- -1.019 ----- -0.130 RESID 63 (S): -0.353 ----- ----- -0.172 ----- -0.059 RESID 64 (I): 1.435 ----- ----- -0.741 ----- 0.129 RESID 65 (R): 0.905 ----- ----- -0.191 ----- 0.459 RESID 66 (H): -1.081 ----- ----- -0.794 ----- 1.016 RESID 67 (P): ----- ----- ----- -0.118 ----- ----- RESID 68 (D): -5.264 ----- ----- -1.434 ----- 0.221 RESID 69 (V): 1.382 ----- ----- -1.061 ----- -0.024 RESID 70 (E): -2.617 ----- ----- -0.082 ----- 0.010 RESID 71 (V): -1.888 ----- ----- -0.816 ----- -0.109 RESID 72 (D): 2.764 ----- ----- 0.495 ----- 0.050 RESID 73 (G): -0.564 ----- ----- -1.218 ----- -0.086 RESID 74 (F): -0.621 ----- ----- 0.479 ----- -0.059 RESID 75 (S): -3.533 ----- ----- -0.485 ----- -0.158 RESID 76 (E): -1.132 ----- ----- -0.308 ----- -0.128 RESID 77 (L): -1.688 ----- ----- -0.925 ----- -0.227 RESID 78 (R): -0.735 ----- ----- 0.364 ----- 0.191 RESID 79 (W): -0.151 ----- ----- 0.767 ----- 0.049 RESID 80 (D): -0.343 ----- ----- -0.701 ----- 0.296 RESID 81 (D): -0.962 ----- ----- -0.318 ----- -0.486 RESID 82 (Q): 2.146 ----- ----- 0.446 ----- 0.371 RESID 83 (Q): -3.872 ----- ----- -0.754 ----- -0.232 RESID 84 (K): -1.371 ----- ----- -0.714 ----- -0.543 RESID 85 (V): 2.061 ----- ----- -0.598 ----- 0.288 RESID 86 (K): -2.272 ----- ----- 0.425 ----- 0.283 RESID 87 (K): -1.399 ----- ----- -1.133 ----- 0.364 RESID 88 (T): -0.627 ----- ----- -0.042 ----- -0.349 RESID 89 (A): -0.098 ----- ----- -0.582 ----- -0.030 RESID 90 (E): -1.650 ----- ----- -1.225 ----- 0.266 RESID 91 (A): 0.638 ----- ----- -0.371 ----- -0.277 RESID 92 (G): 0.860 ----- ----- -0.434 ----- 0.782 RESID 93 (G): -4.327 ----- ----- -0.679 ----- -0.346 RESID 94 (V): -5.632 ----- ----- 0.588 ----- -0.529 RESID 95 (T): 2.033 ----- ----- 1.532 ----- 0.581 RESID 96 (G): 1.802 ----- ----- -0.661 ----- -0.211 RESID 97 (K): -1.577 ----- ----- -2.641 ----- -0.371 RESID 98 (G): 5.897 ----- ----- -0.510 ----- 0.197 RESID 99 (Q): 0.145 ----- ----- -2.956 ----- -0.152 RESID 100 (D): -0.278 ----- ----- 0.210 ----- 0.140 RESID 101 (G): 0.232 ----- ----- 0.055 ----- 0.540 RESID 102 (I): -1.241 ----- ----- -0.010 ----- 0.353 RESID 103 (G): -1.500 ----- ----- 0.380 ----- -0.161 RESID 104 (S): 0.611 ----- ----- 0.344 ----- 0.059 RESID 105 (K): -2.983 ----- ----- 0.931 ----- 0.129 RESID 106 (A): -0.620 ----- ----- 0.213 ----- -0.284 RESID 107 (E): -1.635 ----- ----- -0.217 ----- 0.186 RESID 108 (K): -2.432 ----- ----- 0.586 ----- 0.040 RESID 109 (T): -0.496 ----- ----- 0.616 ----- -0.267 RESID 110 (L): -1.658 ----- ----- -0.775 ----- 0.668 RESID 111 (G): -1.453 ----- ----- 0.311 ----- -0.114 RESID 112 (D): -3.395 ----- ----- -0.153 ----- 0.592 RESID 113 (F): -2.196 ----- ----- -0.137 ----- -0.314 RESID 114 (A): -1.063 ----- ----- 0.183 ----- -0.416 RESID 115 (A): -4.047 ----- ----- -0.555 ----- 0.081 RESID 116 (E): -6.239 ----- ----- -0.594 ----- 0.350 RESID 117 (Y): -2.833 ----- ----- -0.346 ----- -0.505 RESID 118 (A): -1.749 ----- ----- 0.588 ----- 0.591 RESID 119 (K): -2.285 ----- ----- -0.506 ----- -1.986 RESID 120 (S): 3.887 ----- ----- -0.284 ----- 0.170 RESID 122 (R): -4.605 ----- ----- 0.149 ----- 1.115 RESID 123 (S): 3.782 ----- ----- -0.288 ----- 1.760 RESID 124 (T): 3.664 ----- ----- -0.150 ----- 0.793 RESID 125 (C): -0.067 ----- ----- -1.395 ----- -0.227 RESID 126 (K): 0.783 ----- ----- -1.352 ----- 0.632 RESID 127 (G): 4.141 ----- ----- -0.483 ----- 1.493 RESID 128 (C): 2.054 ----- ----- 0.771 ----- 0.411 RESID 129 (M): -0.143 ----- ----- -0.104 ----- -0.075 RESID 130 (E): -0.918 ----- ----- -1.162 ----- 0.827 RESID 131 (K): -3.280 ----- ----- -0.874 ----- 0.013 RESID 132 (I): -2.433 ----- ----- -0.526 ----- 0.152 RESID 133 (E): 1.757 ----- ----- 1.087 ----- 0.161 RESID 134 (K): -1.216 ----- ----- -0.132 ----- -0.323 RESID 135 (G): -1.335 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.685 ----- ----- -1.711 ----- -0.192 RESID 137 (V): -0.443 ----- ----- 0.491 ----- 0.126 RESID 138 (R): -3.106 ----- ----- -0.989 ----- 0.376 RESID 139 (L): -0.131 ----- ----- -0.719 ----- 0.179 RESID 140 (S): 3.093 ----- ----- -2.719 ----- 0.538 RESID 141 (K): -5.689 ----- ----- 0.584 ----- -0.288 RESID 142 (K): 0.763 ----- ----- -3.028 ----- -0.189 RESID 143 (M): -3.631 ----- ----- 0.097 ----- 0.204 RESID 144 (V): -0.991 ----- ----- 0.341 ----- -0.395 RESID 145 (D): 3.954 ----- ----- -0.934 ----- 1.137 RESID 146 (P): ----- -0.220 ----- -0.178 ----- ----- RESID 147 (E): -1.049 ----- ----- -0.778 ----- -0.243 RESID 148 (K): -1.300 ----- ----- -0.762 ----- 0.319 RESID 149 (P): ----- -0.095 ----- 0.366 ----- ----- RESID 150 (Q): 4.004 ----- ----- -0.452 ----- 1.074 RESID 151 (L): -0.239 ----- ----- -1.466 ----- -0.240 RESID 152 (G): -0.882 ----- ----- -0.348 ----- 0.034 RESID 153 (M): -0.950 ----- ----- -0.528 ----- 0.051 RESID 154 (I): -4.013 ----- ----- -0.420 ----- -0.460 RESID 155 (D): -9.340 ----- ----- 1.261 ----- -0.601 RESID 156 (R): -0.691 ----- ----- -0.332 ----- -0.341 RESID 157 (W): -3.519 ----- ----- 0.333 ----- 0.286 RESID 158 (Y): 0.065 ----- ----- -1.482 ----- 0.657 RESID 159 (H): -0.812 ----- ----- 1.898 ----- 1.266 RESID 160 (P): ----- -0.099 ----- 1.415 ----- ----- RESID 161 (G): -5.459 ----- ----- -0.618 ----- 0.595 RESID 162 (C): 0.577 ----- ----- -0.127 ----- -1.032 RESID 163 (F): 2.818 ----- ----- -0.932 ----- 0.023 RESID 164 (V): -3.713 ----- ----- 0.078 ----- -0.123 RESID 165 (K): -1.256 ----- ----- -0.584 ----- -0.450 RESID 166 (N): -0.060 ----- ----- -0.047 ----- -0.244 RESID 167 (R): -0.936 ----- ----- 0.366 ----- -0.385 RESID 168 (E): -1.009 ----- ----- -0.396 ----- -0.128 RESID 169 (E): 2.830 ----- ----- 0.408 ----- 0.058 RESID 170 (L): -1.142 ----- ----- 0.064 ----- -0.021 RESID 171 (G): 0.483 ----- ----- -0.556 ----- 0.016 RESID 172 (F): 2.424 ----- ----- 1.690 ----- -0.055 RESID 173 (R): 1.550 ----- ----- -0.854 ----- -1.667 RESID 174 (P): ----- -0.329 ----- -0.085 ----- ----- RESID 175 (E): -4.331 ----- ----- 0.052 ----- 0.361 RESID 176 (Y): 2.928 ----- ----- -5.791 ----- 0.440 RESID 177 (S): -4.310 ----- ----- -0.634 ----- -1.499 RESID 178 (A): -2.455 ----- ----- -1.401 ----- -0.092 RESID 179 (S): -4.703 ----- ----- -0.874 ----- -0.765 RESID 180 (Q): -0.935 ----- ----- 0.209 ----- 0.337 RESID 181 (L): -1.973 ----- ----- -0.141 ----- 0.159 RESID 182 (K): 4.509 ----- ----- 1.014 ----- 0.353 RESID 183 (G): -0.981 ----- ----- -0.491 ----- 0.229 RESID 184 (F): -0.475 ----- ----- -0.389 ----- -0.020 RESID 185 (S): -6.895 ----- ----- -0.835 ----- -0.444 RESID 186 (L): -1.149 ----- ----- 0.259 ----- 0.015 RESID 187 (L): -1.287 ----- ----- 0.376 ----- -0.149 RESID 188 (A): -1.814 ----- ----- -0.401 ----- 0.350 RESID 189 (T): 1.151 ----- ----- -0.270 ----- 0.315 RESID 190 (E): -1.771 ----- ----- -0.349 ----- 0.853 RESID 191 (D): -0.695 ----- ----- -0.293 ----- -0.635 RESID 192 (K): 0.823 ----- ----- 0.376 ----- 0.345 RESID 193 (E): -3.883 ----- ----- -0.860 ----- 0.075 RESID 194 (A): -0.709 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.842 ----- ----- -0.587 ----- 0.360 RESID 196 (K): -0.352 ----- ----- -0.158 ----- 0.261 RESID 197 (K): -2.193 ----- ----- -0.781 ----- -0.542 RESID 198 (Q): -0.452 ----- ----- 0.164 ----- -0.300 RESID 199 (L): -4.619 ----- ----- -0.718 ----- -0.261 RESID 200 (P): ----- ----- ----- -0.457 ----- ----- RESID 201 (G): 1.922 ----- ----- -0.960 ----- 0.282 RESID 202 (V): -5.094 ----- ----- -1.409 ----- -0.156 RESID 203 (K): -1.931 ----- ----- -0.805 ----- -0.283 RESID 204 (S): 0.623 ----- ----- -0.099 ----- 0.052 RESID 205 (E): -2.185 ----- ----- 0.250 ----- -0.018 RESID 206 (G): 2.089 ----- ----- -0.191 ----- 0.055 RESID 207 (K): -2.594 ----- ----- -0.956 ----- -0.120 RESID 208 (R): 0.541 ----- ----- -0.803 ----- -0.193 RESID 209 (K): -2.663 ----- ----- -0.290 ----- -0.393 RESID 210 (G): 2.920 ----- ----- 0.686 ----- 0.947 RESID 211 (D): -0.477 ----- ----- 0.179 ----- -0.168 RESID 212 (E): -4.392 ----- ----- -0.373 ----- -0.301 RESID 213 (V): -6.828 ----- ----- -1.429 ----- -0.535 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 199 Average Difference: 0.978 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 4 Average Difference: 0.186 +/- 0.112 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: 1.029 ppm Count: 209 Average Difference: 0.416 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 199 Average Difference: -0.044 +/- 0.531 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.688 -0.639 RESID 4 (S): N 117.200 117.200 119.567 -2.367 RESID 4 (S): CA 58.033 58.033 57.334 0.699 RESID 4 (S): H 8.517 8.517 8.299 0.218 RESID 5 (S): N 117.200 117.200 117.583 -0.383 RESID 5 (S): CA 57.862 57.862 58.303 -0.441 RESID 5 (S): H 8.360 8.360 8.605 -0.245 RESID 6 (D): N 122.367 122.367 125.068 -2.701 RESID 6 (D): CA 53.834 53.834 55.061 -1.227 RESID 6 (D): H 8.319 8.319 8.186 0.133 RESID 7 (K): N 120.499 120.499 118.763 1.736 RESID 7 (K): CA 55.812 55.812 56.757 -0.945 RESID 7 (K): H 8.147 8.147 7.724 0.423 RESID 8 (L): N 123.053 123.053 120.670 2.383 RESID 8 (L): CA 55.461 55.461 54.519 0.942 RESID 8 (L): H 8.763 8.763 8.634 0.129 RESID 9 (Y): N 110.539 110.539 116.785 -6.246 RESID 9 (Y): CA 53.925 53.925 56.425 -2.500 RESID 9 (Y): H 6.704 6.704 7.456 -0.752 RESID 10 (R): N 120.781 120.781 120.524 0.257 RESID 10 (R): CA 54.084 54.084 54.772 -0.688 RESID 10 (R): H 8.290 8.290 8.847 -0.557 RESID 11 (V): N 122.794 122.794 124.672 -1.878 RESID 11 (V): CA 58.094 58.094 59.653 -1.559 RESID 11 (V): H 8.878 8.878 8.785 0.093 RESID 12 (E): N 119.267 119.267 124.227 -4.960 RESID 12 (E): CA 54.241 54.241 54.766 -0.525 RESID 12 (E): H 8.395 8.395 8.378 0.017 RESID 13 (Y): N 118.383 118.383 120.282 -1.899 RESID 13 (Y): CA 56.812 56.812 57.438 -0.626 RESID 13 (Y): H 7.798 7.798 8.361 -0.563 RESID 14 (A): N 125.582 125.582 127.358 -1.776 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.793 0.640 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.670 -0.484 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.689 2.289 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.281 -0.101 RESID 18 (R): H 8.473 8.473 7.573 0.900 RESID 19 (A): N 123.894 123.894 122.934 0.960 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 117.946 -1.254 RESID 20 (S): CA 56.681 56.681 56.590 0.091 RESID 20 (S): H 8.589 8.589 8.299 0.290 RESID 21 (C): N 125.273 125.273 125.194 0.079 RESID 21 (C): CA 57.694 57.694 59.454 -1.760 RESID 21 (C): H 8.043 8.043 8.731 -0.688 RESID 22 (K): N 128.187 128.187 129.057 -0.870 RESID 22 (K): CA 55.880 55.880 57.532 -1.653 RESID 22 (K): H 8.556 8.556 8.179 0.377 RESID 23 (K): N 121.212 121.212 119.095 2.117 RESID 23 (K): CA 57.076 57.076 58.014 -0.938 RESID 23 (K): H 8.954 8.954 7.865 1.089 RESID 24 (C): N 116.990 116.990 116.851 0.139 RESID 24 (C): CA 58.788 58.788 57.848 0.940 RESID 24 (C): H 8.159 8.159 8.131 0.028 RESID 25 (S): N 116.069 116.069 113.838 2.231 RESID 25 (S): CA 61.034 61.034 60.130 0.904 RESID 25 (S): H 8.079 8.079 8.241 -0.162 RESID 26 (E): N 120.600 120.600 122.402 -1.802 RESID 26 (E): CA 55.136 55.136 56.764 -1.628 RESID 26 (E): H 8.249 8.249 7.564 0.685 RESID 27 (S): N 116.320 116.320 115.779 0.541 RESID 27 (S): CA 58.834 58.834 58.791 0.042 RESID 27 (S): H 8.712 8.712 8.662 0.050 RESID 28 (I): N 126.595 126.595 123.550 3.045 RESID 28 (I): CA 58.173 58.173 58.667 -0.494 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.415 1.648 RESID 30 (K): CA 58.209 58.209 58.400 -0.191 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.027 -0.007 RESID 31 (D): CA 57.374 57.374 56.274 1.100 RESID 31 (D): H 9.131 9.131 8.918 0.213 RESID 32 (S): N 115.746 115.746 114.686 1.060 RESID 32 (S): CA 58.427 58.427 58.353 0.074 RESID 32 (S): H 7.906 7.906 7.774 0.132 RESID 33 (L): N 123.097 123.097 125.541 -2.444 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.357 -0.750 RESID 35 (M): CA 53.003 53.003 54.406 -1.403 RESID 35 (M): H 8.521 8.521 8.664 -0.143 RESID 36 (A): N 123.494 123.494 122.111 1.383 RESID 36 (A): CA 49.299 49.299 50.074 -0.775 RESID 36 (A): H 9.440 9.440 8.837 0.603 RESID 37 (I): N 116.136 116.136 122.129 -5.993 RESID 37 (I): CA 59.805 59.805 59.850 -0.045 RESID 37 (I): H 7.849 7.849 8.124 -0.275 RESID 38 (M): N 125.094 125.094 129.418 -4.324 RESID 38 (M): CA 52.292 52.292 55.820 -3.528 RESID 38 (M): H 8.242 8.242 8.523 -0.281 RESID 39 (V): N 121.400 121.400 120.081 1.319 RESID 39 (V): CA 59.383 59.383 59.271 0.112 RESID 39 (V): H 8.523 8.523 8.105 0.418 RESID 40 (Q): N 123.935 123.935 124.724 -0.789 RESID 40 (Q): CA 55.578 55.578 56.472 -0.894 RESID 40 (Q): H 8.402 8.402 8.455 -0.053 RESID 42 (P): CA 62.881 62.881 63.995 -1.114 RESID 43 (M): N 116.094 116.094 116.930 -0.836 RESID 43 (M): CA 55.596 55.596 55.584 0.012 RESID 43 (M): H 8.014 8.014 7.777 0.237 RESID 44 (F): N 115.285 115.285 114.358 0.927 RESID 44 (F): CA 54.826 54.826 56.038 -1.212 RESID 44 (F): H 7.038 7.038 7.065 -0.027 RESID 45 (D): N 118.794 118.794 122.412 -3.618 RESID 45 (D): CA 53.162 53.162 54.938 -1.776 RESID 45 (D): H 8.373 8.373 8.631 -0.258 RESID 46 (G): N 110.990 110.990 110.864 0.126 RESID 46 (G): CA 44.234 44.234 44.667 -0.433 RESID 46 (G): H 7.382 7.382 7.841 -0.459 RESID 47 (K): N 116.894 116.894 121.090 -4.196 RESID 47 (K): CA 54.030 54.030 54.797 -0.767 RESID 47 (K): H 8.049 8.049 8.285 -0.236 RESID 48 (V): N 116.436 116.436 124.297 -7.861 RESID 48 (V): CA 56.703 56.703 58.137 -1.434 RESID 48 (V): H 8.920 8.920 8.579 0.341 RESID 49 (P): CA 61.596 61.596 61.523 0.073 RESID 50 (H): N 124.294 124.294 123.077 1.217 RESID 50 (H): CA 53.907 53.907 55.080 -1.173 RESID 50 (H): H 8.678 8.678 7.629 1.049 RESID 51 (W): N 121.479 121.479 124.433 -2.954 RESID 51 (W): CA 57.129 57.129 56.829 0.300 RESID 51 (W): H 8.756 8.756 8.181 0.575 RESID 52 (Y): N 114.163 114.163 115.659 -1.496 RESID 52 (Y): CA 56.066 56.066 57.387 -1.321 RESID 52 (Y): H 9.313 9.313 9.210 0.103 RESID 53 (H): N 118.763 118.763 120.692 -1.929 RESID 53 (H): CA 59.604 59.604 58.161 1.443 RESID 53 (H): H 8.838 8.838 8.413 0.425 RESID 54 (F): N 123.038 123.038 124.318 -1.280 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.954 -5.976 RESID 55 (S): CA 61.219 61.219 61.674 -0.455 RESID 55 (S): H 9.170 9.170 8.646 0.524 RESID 56 (C): N 119.739 119.739 121.568 -1.829 RESID 56 (C): CA 62.790 62.790 62.251 0.539 RESID 56 (C): H 7.016 7.016 8.295 -1.279 RESID 57 (F): N 117.761 117.761 121.619 -3.858 RESID 57 (F): CA 60.929 60.929 61.584 -0.654 RESID 57 (F): H 8.017 8.017 8.121 -0.104 RESID 58 (W): N 114.702 114.702 114.058 0.644 RESID 58 (W): CA 56.453 56.453 57.945 -1.492 RESID 58 (W): H 6.496 6.496 7.479 -0.983 RESID 59 (K): N 117.393 117.393 118.457 -1.064 RESID 59 (K): CA 56.514 56.514 57.678 -1.164 RESID 59 (K): H 7.539 7.539 7.482 0.057 RESID 60 (V): N 114.682 114.682 118.122 -3.440 RESID 60 (V): CA 62.105 62.105 62.296 -0.191 RESID 60 (V): H 7.072 7.072 7.280 -0.208 RESID 61 (G): N 105.827 105.827 106.525 -0.698 RESID 61 (G): CA 45.394 45.394 44.668 0.726 RESID 61 (G): H 7.428 7.428 7.341 0.087 RESID 62 (H): N 119.294 119.294 118.996 0.298 RESID 62 (H): CA 55.540 55.540 55.347 0.193 RESID 62 (H): H 7.560 7.560 7.270 0.290 RESID 63 (S): N 116.800 116.800 116.992 -0.192 RESID 63 (S): CA 57.052 57.052 57.443 -0.391 RESID 63 (S): H 8.374 8.374 8.496 -0.122 RESID 64 (I): N 125.724 125.724 124.023 1.701 RESID 64 (I): CA 60.192 60.192 61.009 -0.817 RESID 64 (I): H 8.765 8.765 8.788 -0.023 RESID 65 (R): N 126.352 126.352 127.300 -0.948 RESID 65 (R): CA 56.787 56.787 56.717 0.070 RESID 65 (R): H 8.989 8.989 8.780 0.209 RESID 66 (H): N 115.852 115.852 119.902 -4.050 RESID 66 (H): CA 51.801 51.801 52.835 -1.034 RESID 66 (H): H 8.828 8.828 7.856 0.972 RESID 67 (P): CA 65.218 65.218 65.315 -0.097 RESID 68 (D): N 110.757 110.757 116.351 -5.594 RESID 68 (D): CA 54.924 54.924 56.331 -1.407 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.331 1.291 RESID 69 (V): CA 62.228 62.228 63.165 -0.937 RESID 69 (V): H 7.165 7.165 7.251 -0.086 RESID 70 (E): N 115.759 115.759 118.156 -2.397 RESID 70 (E): CA 57.436 57.436 57.524 -0.088 RESID 70 (E): H 7.841 7.841 7.828 0.013 RESID 71 (V): N 117.015 117.015 118.897 -1.882 RESID 71 (V): CA 60.245 60.245 61.058 -0.813 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.656 2.776 RESID 72 (D): CA 55.707 55.707 55.205 0.502 RESID 72 (D): H 9.015 9.015 8.953 0.062 RESID 73 (G): N 112.946 112.946 113.506 -0.560 RESID 73 (G): CA 44.920 44.920 46.139 -1.219 RESID 73 (G): H 8.675 8.675 8.761 -0.086 RESID 74 (F): N 122.533 122.533 123.155 -0.622 RESID 74 (F): CA 62.193 62.193 61.711 0.482 RESID 74 (F): H 7.634 7.634 7.692 -0.058 RESID 75 (S): N 109.154 109.154 112.687 -3.533 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.298 -0.311 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.747 -0.741 RESID 78 (R): CA 57.014 57.014 56.660 0.354 RESID 78 (R): H 8.618 8.618 8.431 0.187 RESID 79 (W): N 124.564 124.564 124.718 -0.154 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.526 -0.705 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.935 -0.324 RESID 81 (D): H 7.212 7.212 7.701 -0.489 RESID 82 (Q): N 121.276 121.276 119.131 2.145 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.637 -3.894 RESID 83 (Q): CA 57.550 57.550 58.099 -0.549 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.425 -1.373 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 119.002 2.051 RESID 85 (V): CA 67.173 67.173 67.778 -0.605 RESID 85 (V): H 8.460 8.460 8.175 0.285 RESID 86 (K): N 118.221 118.221 120.473 -2.252 RESID 86 (K): CA 60.312 60.312 60.234 0.078 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.032 -1.510 RESID 87 (K): CA 58.507 58.507 59.654 -1.147 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 114.914 1.103 RESID 88 (T): CA 66.081 66.081 65.479 0.602 RESID 88 (T): H 7.837 7.837 8.167 -0.330 RESID 89 (A): N 123.210 123.210 122.445 0.765 RESID 89 (A): CA 54.197 54.197 54.315 -0.118 RESID 89 (A): H 7.830 7.830 7.714 0.116 RESID 90 (E): N 116.765 116.765 118.967 -2.202 RESID 90 (E): CA 57.866 57.866 58.151 -0.285 RESID 90 (E): H 7.712 7.712 7.493 0.219 RESID 91 (A): N 120.568 120.568 121.707 -1.139 RESID 91 (A): CA 52.512 52.512 52.991 -0.479 RESID 91 (A): H 7.473 7.473 7.766 -0.292 RESID 92 (G): N 106.372 106.372 106.257 0.115 RESID 92 (G): CA 45.200 45.200 44.498 0.702 RESID 92 (G): H 7.896 7.896 8.282 -0.386 RESID 93 (G): N 106.355 106.355 106.860 -0.505 RESID 93 (G): CA 44.404 44.404 44.842 -0.438 RESID 93 (G): H 7.772 7.772 7.751 0.021 RESID 94 (V): N 118.147 118.147 119.757 -1.610 RESID 94 (V): CA 61.921 61.921 62.361 -0.439 RESID 94 (V): H 7.838 7.838 8.347 -0.509 RESID 95 (T): N 116.905 116.905 115.047 1.858 RESID 95 (T): CA 61.544 61.544 61.742 -0.198 RESID 95 (T): H 8.147 8.147 7.922 0.225 RESID 96 (G): N 110.815 110.815 110.659 0.156 RESID 96 (G): CA 44.858 44.858 45.143 -0.285 RESID 96 (G): H 8.318 8.318 8.455 -0.137 RESID 97 (K): N 120.781 120.781 121.321 -0.540 RESID 97 (K): CA 55.966 55.966 56.239 -0.273 RESID 97 (K): H 8.245 8.245 8.037 0.208 RESID 98 (G): N 109.911 109.911 108.819 1.092 RESID 98 (G): CA 45.016 45.016 44.788 0.229 RESID 98 (G): H 8.485 8.485 8.173 0.312 RESID 99 (Q): N 119.745 119.745 119.065 0.680 RESID 99 (Q): CA 55.478 55.478 56.994 -1.516 RESID 99 (Q): H 8.291 8.291 8.461 -0.170 RESID 100 (D): N 120.767 120.767 119.969 0.798 RESID 100 (D): CA 54.258 54.258 54.681 -0.423 RESID 100 (D): H 8.372 8.372 8.556 -0.184 RESID 101 (G): N 108.642 108.642 110.368 -1.726 RESID 101 (G): CA 45.087 45.087 44.734 0.353 RESID 101 (G): H 8.273 8.273 8.376 -0.103 RESID 102 (I): N 119.653 119.653 124.032 -4.379 RESID 102 (I): CA 61.114 61.114 61.335 -0.221 RESID 102 (I): H 7.990 7.990 8.167 -0.177 RESID 103 (G): N 112.288 112.288 110.718 1.570 RESID 103 (G): CA 44.990 44.990 44.877 0.113 RESID 103 (G): H 8.517 8.517 8.572 -0.055 RESID 104 (S): N 115.552 115.552 112.404 3.148 RESID 104 (S): CA 58.120 58.120 58.065 0.056 RESID 104 (S): H 8.163 8.163 7.636 0.527 RESID 105 (K): N 122.601 122.601 121.848 0.753 RESID 105 (K): CA 56.058 56.058 56.985 -0.927 RESID 105 (K): H 8.337 8.337 8.496 -0.159 RESID 106 (A): N 124.219 124.219 123.428 0.791 RESID 106 (A): CA 52.213 52.213 51.676 0.537 RESID 106 (A): H 8.153 8.153 7.825 0.328 RESID 107 (E): N 119.472 119.472 122.423 -2.951 RESID 107 (E): CA 55.794 55.794 55.991 -0.197 RESID 107 (E): H 8.239 8.239 8.749 -0.510 RESID 108 (K): N 123.677 123.677 118.819 4.858 RESID 108 (K): CA 56.383 56.383 57.208 -0.825 RESID 108 (K): H 8.605 8.605 7.908 0.697 RESID 109 (T): N 115.958 115.958 115.720 0.238 RESID 109 (T): CA 62.041 62.041 63.850 -1.809 RESID 109 (T): H 8.021 8.021 7.689 0.332 RESID 110 (L): N 127.056 127.056 128.498 -1.442 RESID 110 (L): CA 54.258 54.258 55.394 -1.136 RESID 110 (L): H 8.920 8.920 8.087 0.833 RESID 111 (G): N 106.863 106.863 108.247 -1.384 RESID 111 (G): CA 45.622 45.622 45.539 0.083 RESID 111 (G): H 8.418 8.418 8.555 -0.137 RESID 112 (D): N 115.365 115.365 119.476 -4.111 RESID 112 (D): CA 53.565 53.565 54.173 -0.608 RESID 112 (D): H 8.680 8.680 8.394 0.286 RESID 113 (F): N 115.749 115.749 118.193 -2.444 RESID 113 (F): CA 56.112 56.112 56.385 -0.273 RESID 113 (F): H 7.232 7.232 7.587 -0.355 RESID 114 (A): N 123.603 123.603 124.566 -0.963 RESID 114 (A): CA 50.537 50.537 50.429 0.108 RESID 114 (A): H 8.392 8.392 8.810 -0.418 RESID 115 (A): N 118.473 118.473 122.511 -4.038 RESID 115 (A): CA 50.203 50.203 50.765 -0.562 RESID 115 (A): H 8.616 8.616 8.541 0.075 RESID 116 (E): N 114.847 114.847 121.086 -6.239 RESID 116 (E): CA 54.311 54.311 54.903 -0.592 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.135 -2.836 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.351 -1.765 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.701 0.589 RESID 119 (K): N 121.852 121.852 124.134 -2.282 RESID 119 (K): CA 58.120 58.120 58.623 -0.504 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.470 3.880 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.589 -4.595 RESID 122 (R): CA 56.532 56.532 56.376 0.156 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.907 -0.296 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.731 3.663 RESID 124 (T): CA 61.652 61.652 61.805 -0.153 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.567 -0.065 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.611 0.783 RESID 126 (K): CA 55.136 55.136 56.484 -1.348 RESID 126 (K): H 8.638 8.638 8.108 0.530 RESID 127 (G): N 111.594 111.594 107.455 4.139 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.429 -0.133 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.240 -0.077 RESID 130 (E): N 119.063 119.063 119.987 -0.924 RESID 130 (E): CA 54.534 54.534 55.706 -1.171 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.748 -3.276 RESID 131 (K): CA 56.014 56.014 56.886 -0.872 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.662 -2.421 RESID 132 (I): CA 60.376 60.376 60.902 -0.526 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.189 1.741 RESID 133 (E): CA 56.198 56.198 55.115 1.083 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.443 -1.232 RESID 134 (K): CA 57.971 57.971 58.103 -0.132 RESID 134 (K): H 8.273 8.273 8.600 -0.327 RESID 135 (G): N 113.703 113.703 115.041 -1.338 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.091 -0.455 RESID 137 (V): CA 64.089 64.089 63.602 0.486 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.578 -3.108 RESID 138 (R): CA 53.214 53.214 54.207 -0.993 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.765 -0.150 RESID 139 (L): CA 52.424 52.424 53.150 -0.726 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.559 3.207 RESID 140 (S): CA 54.504 54.504 57.158 -2.655 RESID 140 (S): H 9.278 9.278 8.733 0.545 RESID 141 (K): N 118.714 118.714 123.977 -5.263 RESID 141 (K): CA 54.680 54.680 54.327 0.353 RESID 141 (K): H 7.840 7.840 8.218 -0.378 RESID 142 (K): N 126.494 126.494 127.775 -1.281 RESID 142 (K): CA 54.522 54.522 57.942 -3.420 RESID 142 (K): H 8.063 8.063 8.320 -0.257 RESID 143 (M): N 119.894 119.894 123.560 -3.666 RESID 143 (M): CA 54.675 54.675 54.236 0.439 RESID 143 (M): H 8.804 8.804 8.657 0.147 RESID 144 (V): N 122.028 122.028 122.127 -0.099 RESID 144 (V): CA 61.645 61.645 59.933 1.712 RESID 144 (V): H 8.193 8.193 8.447 -0.254 RESID 145 (D): N 131.694 131.694 128.389 3.305 RESID 145 (D): CA 50.326 50.326 50.517 -0.191 RESID 145 (D): H 9.811 9.811 8.665 1.146 RESID 146 (P): HA 4.108 4.108 4.310 -0.202 RESID 146 (P): CA 64.107 64.107 64.104 0.003 RESID 147 (E): N 115.294 115.294 118.129 -2.835 RESID 147 (E): CA 56.541 56.541 57.604 -1.063 RESID 147 (E): H 8.320 8.320 8.217 0.103 RESID 148 (K): N 117.929 117.929 118.828 -0.899 RESID 148 (K): CA 53.097 53.097 53.708 -0.611 RESID 148 (K): H 7.660 7.660 7.205 0.455 RESID 149 (P): HA 4.233 4.233 4.318 -0.085 RESID 149 (P): CA 64.886 64.886 64.527 0.359 RESID 150 (Q): N 119.531 119.531 114.762 4.769 RESID 150 (Q): CA 56.883 56.883 57.526 -0.643 RESID 150 (Q): H 9.378 9.378 8.252 1.126 RESID 151 (L): N 117.441 117.441 120.404 -2.963 RESID 151 (L): CA 54.333 54.333 54.990 -0.658 RESID 151 (L): H 7.142 7.142 7.542 -0.400 RESID 152 (G): N 103.991 103.991 105.996 -2.005 RESID 152 (G): CA 44.272 44.272 44.763 -0.491 RESID 152 (G): H 7.441 7.441 7.433 0.008 RESID 153 (M): N 120.094 120.094 120.705 -0.611 RESID 153 (M): CA 55.456 55.456 56.165 -0.709 RESID 153 (M): H 8.224 8.224 8.195 0.029 RESID 154 (I): N 121.419 121.419 125.366 -3.947 RESID 154 (I): CA 58.867 58.867 59.143 -0.276 RESID 154 (I): H 8.168 8.168 8.890 -0.722 RESID 155 (D): N 118.739 118.739 128.264 -9.525 RESID 155 (D): CA 55.803 55.803 54.507 1.296 RESID 155 (D): H 7.966 7.966 8.593 -0.627 RESID 156 (R): N 123.603 123.603 124.285 -0.682 RESID 156 (R): CA 54.689 54.689 55.024 -0.335 RESID 156 (R): H 7.803 7.803 8.146 -0.343 RESID 157 (W): N 122.394 122.394 125.917 -3.523 RESID 157 (W): CA 56.769 56.769 56.441 0.328 RESID 157 (W): H 8.527 8.527 8.244 0.283 RESID 158 (Y): N 114.400 114.400 114.355 0.045 RESID 158 (Y): CA 56.389 56.389 57.864 -1.475 RESID 158 (Y): H 9.752 9.752 9.093 0.659 RESID 159 (H): N 120.603 120.603 121.418 -0.815 RESID 159 (H): CA 57.330 57.330 55.453 1.877 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.199 -0.103 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.738 -5.463 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.633 0.574 RESID 162 (C): CA 62.166 62.166 62.300 -0.134 RESID 162 (C): H 7.172 7.172 8.206 -1.034 RESID 163 (F): N 123.835 123.835 121.014 2.821 RESID 163 (F): CA 60.820 60.820 61.751 -0.931 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.586 -3.728 RESID 164 (V): CA 66.673 66.673 66.597 0.075 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.729 -1.256 RESID 165 (K): CA 58.727 58.727 59.313 -0.586 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.719 -0.070 RESID 166 (N): CA 52.635 52.635 52.681 -0.046 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.120 0.361 RESID 167 (R): H 7.119 7.119 7.507 -0.388 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.501 -0.398 RESID 168 (E): H 8.424 8.424 8.555 -0.131 RESID 169 (E): N 122.739 122.739 119.899 2.840 RESID 169 (E): CA 58.892 58.892 58.483 0.409 RESID 169 (E): H 8.395 8.395 8.339 0.056 RESID 170 (L): N 115.955 115.955 116.681 -0.726 RESID 170 (L): CA 54.925 54.925 54.801 0.124 RESID 170 (L): H 7.761 7.761 7.671 0.090 RESID 171 (G): N 106.618 106.618 106.409 0.209 RESID 171 (G): CA 45.188 45.188 45.522 -0.334 RESID 171 (G): H 7.734 7.734 7.717 0.017 RESID 172 (F): N 123.738 123.738 121.306 2.432 RESID 172 (F): CA 57.734 57.734 56.049 1.685 RESID 172 (F): H 8.125 8.125 8.183 -0.058 RESID 173 (R): N 126.794 126.794 125.245 1.549 RESID 173 (R): CA 55.154 55.154 56.003 -0.849 RESID 173 (R): H 5.925 5.925 7.585 -1.660 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.255 -0.092 RESID 175 (E): N 112.619 112.619 117.162 -4.543 RESID 175 (E): CA 56.944 56.944 56.884 0.060 RESID 175 (E): H 8.966 8.966 8.477 0.489 RESID 176 (Y): N 122.386 122.386 119.465 2.921 RESID 176 (Y): CA 52.993 52.993 58.806 -5.813 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.579 -4.327 RESID 177 (S): CA 55.415 55.415 56.051 -0.636 RESID 177 (S): H 8.126 8.126 9.629 -1.503 RESID 178 (A): N 121.897 121.897 124.341 -2.444 RESID 178 (A): CA 53.959 53.959 55.359 -1.400 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.353 -4.990 RESID 179 (S): CA 58.892 58.892 59.959 -1.067 RESID 179 (S): H 7.450 7.450 8.205 -0.755 RESID 180 (Q): N 118.340 118.340 119.353 -1.013 RESID 180 (Q): CA 55.953 55.953 55.443 0.510 RESID 180 (Q): H 7.598 7.598 7.320 0.278 RESID 181 (L): N 119.508 119.508 121.457 -1.949 RESID 181 (L): CA 55.136 55.136 55.243 -0.107 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 125.109 3.410 RESID 182 (K): CA 58.640 58.640 58.046 0.594 RESID 182 (K): H 9.088 9.088 8.702 0.386 RESID 183 (G): N 113.965 113.965 114.962 -0.997 RESID 183 (G): CA 44.902 44.902 45.394 -0.492 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.994 -0.380 RESID 184 (F): H 8.162 8.162 8.184 -0.022 RESID 185 (S): N 107.653 107.653 114.556 -6.903 RESID 185 (S): CA 60.578 60.578 61.416 -0.838 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.987 -1.149 RESID 186 (L): CA 54.698 54.698 54.443 0.255 RESID 186 (L): H 7.401 7.401 7.389 0.012 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.058 -1.806 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.402 0.351 RESID 189 (T): N 118.939 118.939 117.778 1.161 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.258 -1.773 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.276 -0.695 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.776 0.820 RESID 192 (K): CA 60.087 60.087 59.714 0.374 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.849 -0.840 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.718 0.357 RESID 196 (K): N 118.919 118.919 119.258 -0.339 RESID 196 (K): CA 59.454 59.454 59.609 -0.155 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.986 -3.688 RESID 197 (K): CA 58.085 58.085 59.010 -0.925 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.176 -1.350 RESID 198 (Q): CA 57.281 57.281 57.253 0.028 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.473 -4.645 RESID 199 (L): CA 51.380 51.380 52.098 -0.718 RESID 199 (L): H 8.025 8.025 8.286 -0.261 RESID 200 (P): CA 63.527 63.527 63.503 0.024 RESID 201 (G): N 108.409 108.409 108.452 -0.043 RESID 201 (G): CA 44.297 44.297 44.918 -0.621 RESID 201 (G): H 8.370 8.370 8.201 0.169 RESID 202 (V): N 120.044 120.044 121.302 -1.258 RESID 202 (V): CA 61.298 61.298 60.241 1.057 RESID 202 (V): H 8.050 8.050 7.781 0.269 RESID 203 (K): N 124.891 124.891 125.945 -1.054 RESID 203 (K): CA 55.636 55.636 56.389 -0.753 RESID 203 (K): H 8.350 8.350 8.641 -0.291 RESID 204 (S): N 117.895 117.895 117.649 0.246 RESID 204 (S): CA 57.849 57.849 57.418 0.431 RESID 204 (S): H 8.375 8.375 8.041 0.334 RESID 205 (E): N 123.136 123.136 120.317 2.819 RESID 205 (E): CA 56.237 56.237 56.136 0.101 RESID 205 (E): H 8.516 8.516 8.672 -0.156 RESID 206 (G): N 109.546 109.546 108.088 1.458 RESID 206 (G): CA 44.867 44.867 44.712 0.155 RESID 206 (G): H 8.378 8.378 7.852 0.526 RESID 207 (K): N 120.795 120.795 119.858 0.937 RESID 207 (K): CA 55.675 55.675 56.667 -0.992 RESID 207 (K): H 8.120 8.120 7.930 0.190 RESID 208 (R): N 122.719 122.719 117.753 4.966 RESID 208 (R): CA 55.610 55.610 56.114 -0.504 RESID 208 (R): H 8.403 8.403 7.988 0.415 RESID 209 (K): N 122.771 122.771 120.511 2.260 RESID 209 (K): CA 56.294 56.294 57.584 -1.290 RESID 209 (K): H 8.344 8.344 8.031 0.313 RESID 210 (G): N 110.488 110.488 107.390 3.098 RESID 210 (G): CA 45.060 45.060 44.404 0.656 RESID 210 (G): H 8.587 8.587 7.713 0.874 RESID 211 (D): N 120.011 120.011 119.261 0.750 RESID 211 (D): CA 53.933 53.933 53.240 0.693 RESID 211 (D): H 8.192 8.192 7.963 0.229 RESID 212 (E): N 120.328 120.328 118.319 2.009 RESID 212 (E): CA 56.435 56.435 57.070 -0.635 RESID 212 (E): H 8.386 8.386 8.777 -0.391 RESID 213 (V): N 119.504 119.504 120.756 -1.252 RESID 213 (V): CA 61.539 61.539 63.487 -1.948 RESID 213 (V): H 8.070 8.070 7.955 0.115 N HA C CA CB H RESID 4 (S): -2.367 ----- ----- 0.699 ----- 0.218 RESID 5 (S): -0.383 ----- ----- -0.441 ----- -0.245 RESID 6 (D): -2.701 ----- ----- -1.227 ----- 0.133 RESID 7 (K): 1.736 ----- ----- -0.945 ----- 0.423 RESID 8 (L): 2.383 ----- ----- 0.942 ----- 0.129 RESID 9 (Y): -6.246 ----- ----- -2.500 ----- -0.752 RESID 10 (R): 0.257 ----- ----- -0.688 ----- -0.557 RESID 11 (V): -1.878 ----- ----- -1.559 ----- 0.093 RESID 12 (E): -4.960 ----- ----- -0.525 ----- 0.017 RESID 13 (Y): -1.899 ----- ----- -0.626 ----- -0.563 RESID 14 (A): -1.776 ----- ----- 0.867 ----- 0.640 RESID 15 (K): -1.797 ----- ----- -0.484 ----- -1.953 RESID 16 (S): 3.787 ----- ----- 0.036 ----- 0.310 RESID 17 (G): 2.289 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.667 ----- ----- -0.101 ----- 0.900 RESID 19 (A): 0.960 ----- ----- -0.513 ----- 0.706 RESID 20 (S): -1.254 ----- ----- 0.091 ----- 0.290 RESID 21 (C): 0.079 ----- ----- -1.760 ----- -0.688 RESID 22 (K): -0.870 ----- ----- -1.653 ----- 0.377 RESID 23 (K): 2.117 ----- ----- -0.938 ----- 1.089 RESID 24 (C): 0.139 ----- ----- 0.940 ----- 0.028 RESID 25 (S): 2.231 ----- ----- 0.904 ----- -0.162 RESID 26 (E): -1.802 ----- ----- -1.628 ----- 0.685 RESID 27 (S): 0.541 ----- ----- 0.042 ----- 0.050 RESID 28 (I): 3.045 ----- ----- -0.494 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.648 ----- ----- -0.191 ----- 0.421 RESID 31 (D): -0.007 ----- ----- 1.100 ----- 0.213 RESID 32 (S): 1.060 ----- ----- 0.074 ----- 0.132 RESID 33 (L): -2.444 ----- ----- 0.370 ----- 0.095 RESID 34 (R): 0.118 ----- ----- -0.595 ----- 0.478 RESID 35 (M): -0.750 ----- ----- -1.403 ----- -0.143 RESID 36 (A): 1.383 ----- ----- -0.775 ----- 0.603 RESID 37 (I): -5.993 ----- ----- -0.045 ----- -0.275 RESID 38 (M): -4.324 ----- ----- -3.528 ----- -0.281 RESID 39 (V): 1.319 ----- ----- 0.112 ----- 0.418 RESID 40 (Q): -0.789 ----- ----- -0.894 ----- -0.053 RESID 42 (P): ----- ----- ----- -1.114 ----- ----- RESID 43 (M): -0.836 ----- ----- 0.012 ----- 0.237 RESID 44 (F): 0.927 ----- ----- -1.212 ----- -0.027 RESID 45 (D): -3.618 ----- ----- -1.776 ----- -0.258 RESID 46 (G): 0.126 ----- ----- -0.433 ----- -0.459 RESID 47 (K): -4.196 ----- ----- -0.767 ----- -0.236 RESID 48 (V): -7.861 ----- ----- -1.434 ----- 0.341 RESID 49 (P): ----- ----- ----- 0.073 ----- ----- RESID 50 (H): 1.217 ----- ----- -1.173 ----- 1.049 RESID 51 (W): -2.954 ----- ----- 0.300 ----- 0.575 RESID 52 (Y): -1.496 ----- ----- -1.321 ----- 0.103 RESID 53 (H): -1.929 ----- ----- 1.443 ----- 0.425 RESID 54 (F): -1.280 ----- ----- 0.978 ----- 0.207 RESID 55 (S): -5.976 ----- ----- -0.455 ----- 0.524 RESID 56 (C): -1.829 ----- ----- 0.539 ----- -1.279 RESID 57 (F): -3.858 ----- ----- -0.654 ----- -0.104 RESID 58 (W): 0.644 ----- ----- -1.492 ----- -0.983 RESID 59 (K): -1.064 ----- ----- -1.164 ----- 0.057 RESID 60 (V): -3.440 ----- ----- -0.191 ----- -0.208 RESID 61 (G): -0.698 ----- ----- 0.726 ----- 0.087 RESID 62 (H): 0.298 ----- ----- 0.193 ----- 0.290 RESID 63 (S): -0.192 ----- ----- -0.391 ----- -0.122 RESID 64 (I): 1.701 ----- ----- -0.817 ----- -0.023 RESID 65 (R): -0.948 ----- ----- 0.070 ----- 0.209 RESID 66 (H): -4.050 ----- ----- -1.034 ----- 0.972 RESID 67 (P): ----- ----- ----- -0.097 ----- ----- RESID 68 (D): -5.594 ----- ----- -1.407 ----- 0.180 RESID 69 (V): 1.291 ----- ----- -0.937 ----- -0.086 RESID 70 (E): -2.397 ----- ----- -0.088 ----- 0.013 RESID 71 (V): -1.882 ----- ----- -0.813 ----- -0.100 RESID 72 (D): 2.776 ----- ----- 0.502 ----- 0.062 RESID 73 (G): -0.560 ----- ----- -1.219 ----- -0.086 RESID 74 (F): -0.622 ----- ----- 0.482 ----- -0.058 RESID 75 (S): -3.533 ----- ----- -0.486 ----- -0.158 RESID 76 (E): -1.134 ----- ----- -0.311 ----- -0.129 RESID 77 (L): -1.691 ----- ----- -0.932 ----- -0.229 RESID 78 (R): -0.741 ----- ----- 0.354 ----- 0.187 RESID 79 (W): -0.154 ----- ----- 0.766 ----- 0.048 RESID 80 (D): -0.340 ----- ----- -0.705 ----- 0.293 RESID 81 (D): -0.967 ----- ----- -0.324 ----- -0.489 RESID 82 (Q): 2.145 ----- ----- 0.445 ----- 0.368 RESID 83 (Q): -3.894 ----- ----- -0.549 ----- -0.091 RESID 84 (K): -1.373 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.051 ----- ----- -0.605 ----- 0.285 RESID 86 (K): -2.252 ----- ----- 0.078 ----- 0.250 RESID 87 (K): -1.510 ----- ----- -1.147 ----- 0.346 RESID 88 (T): 1.103 ----- ----- 0.602 ----- -0.330 RESID 89 (A): 0.765 ----- ----- -0.118 ----- 0.116 RESID 90 (E): -2.202 ----- ----- -0.285 ----- 0.219 RESID 91 (A): -1.139 ----- ----- -0.479 ----- -0.292 RESID 92 (G): 0.115 ----- ----- 0.702 ----- -0.386 RESID 93 (G): -0.505 ----- ----- -0.438 ----- 0.021 RESID 94 (V): -1.610 ----- ----- -0.439 ----- -0.509 RESID 95 (T): 1.858 ----- ----- -0.198 ----- 0.225 RESID 96 (G): 0.156 ----- ----- -0.285 ----- -0.137 RESID 97 (K): -0.540 ----- ----- -0.273 ----- 0.208 RESID 98 (G): 1.092 ----- ----- 0.229 ----- 0.312 RESID 99 (Q): 0.680 ----- ----- -1.516 ----- -0.170 RESID 100 (D): 0.798 ----- ----- -0.423 ----- -0.184 RESID 101 (G): -1.726 ----- ----- 0.353 ----- -0.103 RESID 102 (I): -4.379 ----- ----- -0.221 ----- -0.177 RESID 103 (G): 1.570 ----- ----- 0.113 ----- -0.055 RESID 104 (S): 3.148 ----- ----- 0.056 ----- 0.527 RESID 105 (K): 0.753 ----- ----- -0.927 ----- -0.159 RESID 106 (A): 0.791 ----- ----- 0.537 ----- 0.328 RESID 107 (E): -2.951 ----- ----- -0.197 ----- -0.510 RESID 108 (K): 4.858 ----- ----- -0.825 ----- 0.697 RESID 109 (T): 0.238 ----- ----- -1.809 ----- 0.332 RESID 110 (L): -1.442 ----- ----- -1.136 ----- 0.833 RESID 111 (G): -1.384 ----- ----- 0.083 ----- -0.137 RESID 112 (D): -4.111 ----- ----- -0.608 ----- 0.286 RESID 113 (F): -2.444 ----- ----- -0.273 ----- -0.355 RESID 114 (A): -0.963 ----- ----- 0.108 ----- -0.418 RESID 115 (A): -4.038 ----- ----- -0.562 ----- 0.075 RESID 116 (E): -6.239 ----- ----- -0.592 ----- 0.347 RESID 117 (Y): -2.836 ----- ----- -0.350 ----- -0.508 RESID 118 (A): -1.765 ----- ----- 0.583 ----- 0.589 RESID 119 (K): -2.282 ----- ----- -0.504 ----- -1.992 RESID 120 (S): 3.880 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.595 ----- ----- 0.156 ----- 1.112 RESID 123 (S): 3.775 ----- ----- -0.296 ----- 1.757 RESID 124 (T): 3.663 ----- ----- -0.153 ----- 0.791 RESID 125 (C): -0.065 ----- ----- -1.395 ----- -0.229 RESID 126 (K): 0.783 ----- ----- -1.348 ----- 0.530 RESID 127 (G): 4.139 ----- ----- -0.487 ----- 1.492 RESID 128 (C): 2.055 ----- ----- 0.770 ----- 0.410 RESID 129 (M): -0.133 ----- ----- -0.109 ----- -0.077 RESID 130 (E): -0.924 ----- ----- -1.171 ----- 0.824 RESID 131 (K): -3.276 ----- ----- -0.872 ----- 0.011 RESID 132 (I): -2.421 ----- ----- -0.526 ----- 0.150 RESID 133 (E): 1.741 ----- ----- 1.083 ----- 0.157 RESID 134 (K): -1.232 ----- ----- -0.132 ----- -0.327 RESID 135 (G): -1.338 ----- ----- -0.015 ----- 0.010 RESID 136 (Q): -2.685 ----- ----- -1.715 ----- -0.193 RESID 137 (V): -0.455 ----- ----- 0.486 ----- 0.123 RESID 138 (R): -3.108 ----- ----- -0.993 ----- 0.375 RESID 139 (L): -0.150 ----- ----- -0.726 ----- 0.176 RESID 140 (S): 3.207 ----- ----- -2.655 ----- 0.545 RESID 141 (K): -5.263 ----- ----- 0.353 ----- -0.378 RESID 142 (K): -1.281 ----- ----- -3.420 ----- -0.257 RESID 143 (M): -3.666 ----- ----- 0.439 ----- 0.147 RESID 144 (V): -0.099 ----- ----- 1.712 ----- -0.254 RESID 145 (D): 3.305 ----- ----- -0.191 ----- 1.146 RESID 146 (P): ----- -0.202 ----- 0.003 ----- ----- RESID 147 (E): -2.835 ----- ----- -1.063 ----- 0.103 RESID 148 (K): -0.899 ----- ----- -0.611 ----- 0.455 RESID 149 (P): ----- -0.085 ----- 0.359 ----- ----- RESID 150 (Q): 4.769 ----- ----- -0.643 ----- 1.126 RESID 151 (L): -2.963 ----- ----- -0.658 ----- -0.400 RESID 152 (G): -2.005 ----- ----- -0.491 ----- 0.008 RESID 153 (M): -0.611 ----- ----- -0.709 ----- 0.029 RESID 154 (I): -3.947 ----- ----- -0.276 ----- -0.722 RESID 155 (D): -9.525 ----- ----- 1.296 ----- -0.627 RESID 156 (R): -0.682 ----- ----- -0.335 ----- -0.343 RESID 157 (W): -3.523 ----- ----- 0.328 ----- 0.283 RESID 158 (Y): 0.045 ----- ----- -1.475 ----- 0.659 RESID 159 (H): -0.815 ----- ----- 1.877 ----- 1.262 RESID 160 (P): ----- -0.103 ----- 1.410 ----- ----- RESID 161 (G): -5.463 ----- ----- -0.622 ----- 0.593 RESID 162 (C): 0.574 ----- ----- -0.134 ----- -1.034 RESID 163 (F): 2.821 ----- ----- -0.931 ----- 0.020 RESID 164 (V): -3.728 ----- ----- 0.075 ----- -0.129 RESID 165 (K): -1.256 ----- ----- -0.586 ----- -0.452 RESID 166 (N): -0.070 ----- ----- -0.046 ----- -0.247 RESID 167 (R): -0.942 ----- ----- 0.361 ----- -0.388 RESID 168 (E): -1.013 ----- ----- -0.398 ----- -0.131 RESID 169 (E): 2.840 ----- ----- 0.409 ----- 0.056 RESID 170 (L): -0.726 ----- ----- 0.124 ----- 0.090 RESID 171 (G): 0.209 ----- ----- -0.334 ----- 0.017 RESID 172 (F): 2.432 ----- ----- 1.685 ----- -0.058 RESID 173 (R): 1.549 ----- ----- -0.849 ----- -1.660 RESID 174 (P): ----- -0.329 ----- -0.092 ----- ----- RESID 175 (E): -4.543 ----- ----- 0.060 ----- 0.489 RESID 176 (Y): 2.921 ----- ----- -5.813 ----- 0.443 RESID 177 (S): -4.327 ----- ----- -0.636 ----- -1.503 RESID 178 (A): -2.444 ----- ----- -1.400 ----- -0.093 RESID 179 (S): -4.990 ----- ----- -1.067 ----- -0.755 RESID 180 (Q): -1.013 ----- ----- 0.510 ----- 0.278 RESID 181 (L): -1.949 ----- ----- -0.107 ----- 0.166 RESID 182 (K): 3.410 ----- ----- 0.594 ----- 0.386 RESID 183 (G): -0.997 ----- ----- -0.492 ----- 0.223 RESID 184 (F): -0.477 ----- ----- -0.380 ----- -0.022 RESID 185 (S): -6.903 ----- ----- -0.838 ----- -0.447 RESID 186 (L): -1.149 ----- ----- 0.255 ----- 0.012 RESID 187 (L): -1.283 ----- ----- 0.372 ----- -0.150 RESID 188 (A): -1.806 ----- ----- -0.398 ----- 0.351 RESID 189 (T): 1.161 ----- ----- -0.268 ----- 0.314 RESID 190 (E): -1.773 ----- ----- -0.351 ----- 0.852 RESID 191 (D): -0.695 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.820 ----- ----- 0.374 ----- 0.345 RESID 193 (E): -3.881 ----- ----- -0.861 ----- 0.075 RESID 194 (A): -0.707 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.840 ----- ----- -0.589 ----- 0.357 RESID 196 (K): -0.339 ----- ----- -0.155 ----- 0.261 RESID 197 (K): -3.688 ----- ----- -0.925 ----- -0.507 RESID 198 (Q): -1.350 ----- ----- 0.028 ----- -0.376 RESID 199 (L): -4.645 ----- ----- -0.718 ----- -0.261 RESID 200 (P): ----- ----- ----- 0.024 ----- ----- RESID 201 (G): -0.043 ----- ----- -0.621 ----- 0.169 RESID 202 (V): -1.258 ----- ----- 1.057 ----- 0.269 RESID 203 (K): -1.054 ----- ----- -0.753 ----- -0.291 RESID 204 (S): 0.246 ----- ----- 0.431 ----- 0.334 RESID 205 (E): 2.819 ----- ----- 0.101 ----- -0.156 RESID 206 (G): 1.458 ----- ----- 0.155 ----- 0.526 RESID 207 (K): 0.937 ----- ----- -0.992 ----- 0.190 RESID 208 (R): 4.966 ----- ----- -0.504 ----- 0.415 RESID 209 (K): 2.260 ----- ----- -1.290 ----- 0.313 RESID 210 (G): 3.098 ----- ----- 0.656 ----- 0.874 RESID 211 (D): 0.750 ----- ----- 0.693 ----- 0.229 RESID 212 (E): 2.009 ----- ----- -0.635 ----- -0.391 RESID 213 (V): -1.252 ----- ----- -1.948 ----- 0.115 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 199 Average Difference: 0.827 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 4 Average Difference: 0.180 +/- 0.112 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 209 Average Difference: 0.365 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 199 Average Difference: -0.059 +/- 0.522 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.942 0.107 RESID 4 (S): N 117.200 117.200 115.361 1.839 RESID 4 (S): CA 58.033 58.033 58.485 -0.452 RESID 4 (S): H 8.517 8.517 8.529 -0.012 RESID 5 (S): N 117.200 117.200 115.473 1.727 RESID 5 (S): CA 57.862 57.862 58.811 -0.949 RESID 5 (S): H 8.360 8.360 7.648 0.712 RESID 6 (D): N 122.367 122.367 124.183 -1.816 RESID 6 (D): CA 53.834 53.834 54.761 -0.927 RESID 6 (D): H 8.319 8.319 8.842 -0.523 RESID 7 (K): N 120.499 120.499 119.002 1.497 RESID 7 (K): CA 55.812 55.812 56.699 -0.887 RESID 7 (K): H 8.147 8.147 7.590 0.557 RESID 8 (L): N 123.053 123.053 121.432 1.621 RESID 8 (L): CA 55.461 55.461 55.313 0.148 RESID 8 (L): H 8.763 8.763 8.618 0.145 RESID 9 (Y): N 110.539 110.539 115.805 -5.266 RESID 9 (Y): CA 53.925 53.925 56.203 -2.278 RESID 9 (Y): H 6.704 6.704 7.417 -0.713 RESID 10 (R): N 120.781 120.781 120.488 0.293 RESID 10 (R): CA 54.084 54.084 54.745 -0.661 RESID 10 (R): H 8.290 8.290 8.828 -0.538 RESID 11 (V): N 122.794 122.794 124.653 -1.859 RESID 11 (V): CA 58.094 58.094 59.645 -1.551 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.225 -4.958 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.449 -0.637 RESID 13 (Y): H 7.798 7.798 8.359 -0.561 RESID 14 (A): N 125.582 125.582 127.355 -1.773 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.792 0.641 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.015 3.779 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.383 0.309 RESID 17 (G): N 108.978 108.978 106.692 2.286 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.670 0.424 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.277 -0.097 RESID 18 (R): H 8.473 8.473 7.576 0.897 RESID 19 (A): N 123.894 123.894 122.944 0.950 RESID 19 (A): CA 51.704 51.704 52.223 -0.519 RESID 19 (A): H 8.773 8.773 8.072 0.701 RESID 20 (S): N 116.692 116.692 117.988 -1.296 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.215 0.058 RESID 21 (C): CA 57.694 57.694 59.461 -1.767 RESID 21 (C): H 8.043 8.043 8.718 -0.675 RESID 22 (K): N 128.187 128.187 129.210 -1.023 RESID 22 (K): CA 55.880 55.880 57.587 -1.708 RESID 22 (K): H 8.556 8.556 8.141 0.415 RESID 23 (K): N 121.212 121.212 119.115 2.097 RESID 23 (K): CA 57.076 57.076 58.044 -0.968 RESID 23 (K): H 8.954 8.954 7.865 1.089 RESID 24 (C): N 116.990 116.990 116.895 0.095 RESID 24 (C): CA 58.788 58.788 57.853 0.935 RESID 24 (C): H 8.159 8.159 8.134 0.025 RESID 25 (S): N 116.069 116.069 113.931 2.138 RESID 25 (S): CA 61.034 61.034 60.215 0.820 RESID 25 (S): H 8.079 8.079 8.256 -0.177 RESID 26 (E): N 120.600 120.600 122.483 -1.883 RESID 26 (E): CA 55.136 55.136 56.772 -1.636 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.790 0.530 RESID 27 (S): CA 58.834 58.834 58.787 0.047 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.552 3.043 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.182 0.397 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.010 0.010 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.686 1.060 RESID 32 (S): CA 58.427 58.427 58.357 0.070 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.546 -2.449 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.469 0.119 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.353 -0.746 RESID 35 (M): CA 53.003 53.003 54.396 -1.393 RESID 35 (M): H 8.521 8.521 8.665 -0.144 RESID 36 (A): N 123.494 123.494 122.081 1.413 RESID 36 (A): CA 49.299 49.299 50.091 -0.792 RESID 36 (A): H 9.440 9.440 8.831 0.609 RESID 37 (I): N 116.136 116.136 122.290 -6.154 RESID 37 (I): CA 59.805 59.805 59.765 0.040 RESID 37 (I): H 7.849 7.849 8.068 -0.219 RESID 38 (M): N 125.094 125.094 129.590 -4.496 RESID 38 (M): CA 52.292 52.292 56.811 -4.519 RESID 38 (M): H 8.242 8.242 8.476 -0.234 RESID 39 (V): N 121.400 121.400 119.762 1.638 RESID 39 (V): CA 59.383 59.383 60.960 -1.577 RESID 39 (V): H 8.523 8.523 7.555 0.968 RESID 40 (Q): N 123.935 123.935 126.972 -3.037 RESID 40 (Q): CA 55.578 55.578 56.045 -0.467 RESID 40 (Q): H 8.402 8.402 8.756 -0.354 RESID 42 (P): CA 62.881 62.881 64.509 -1.628 RESID 43 (M): N 116.094 116.094 116.697 -0.603 RESID 43 (M): CA 55.596 55.596 55.567 0.029 RESID 43 (M): H 8.014 8.014 7.743 0.271 RESID 44 (F): N 115.285 115.285 113.717 1.568 RESID 44 (F): CA 54.826 54.826 55.800 -0.974 RESID 44 (F): H 7.038 7.038 7.030 0.008 RESID 45 (D): N 118.794 118.794 122.734 -3.940 RESID 45 (D): CA 53.162 53.162 55.545 -2.383 RESID 45 (D): H 8.373 8.373 8.599 -0.226 RESID 46 (G): N 110.990 110.990 108.516 2.474 RESID 46 (G): CA 44.234 44.234 44.780 -0.546 RESID 46 (G): H 7.382 7.382 8.161 -0.779 RESID 47 (K): N 116.894 116.894 120.639 -3.745 RESID 47 (K): CA 54.030 54.030 55.339 -1.309 RESID 47 (K): H 8.049 8.049 8.276 -0.227 RESID 48 (V): N 116.436 116.436 124.965 -8.529 RESID 48 (V): CA 56.703 56.703 59.311 -2.608 RESID 48 (V): H 8.920 8.920 8.577 0.343 RESID 49 (P): CA 61.596 61.596 61.430 0.166 RESID 50 (H): N 124.294 124.294 123.079 1.215 RESID 50 (H): CA 53.907 53.907 55.124 -1.217 RESID 50 (H): H 8.678 8.678 7.632 1.046 RESID 51 (W): N 121.479 121.479 124.444 -2.965 RESID 51 (W): CA 57.129 57.129 56.820 0.309 RESID 51 (W): H 8.756 8.756 8.179 0.577 RESID 52 (Y): N 114.163 114.163 115.657 -1.494 RESID 52 (Y): CA 56.066 56.066 57.395 -1.329 RESID 52 (Y): H 9.313 9.313 9.212 0.101 RESID 53 (H): N 118.763 118.763 120.700 -1.937 RESID 53 (H): CA 59.604 59.604 58.164 1.440 RESID 53 (H): H 8.838 8.838 8.418 0.420 RESID 54 (F): N 123.038 123.038 124.326 -1.288 RESID 54 (F): CA 63.458 63.458 62.485 0.973 RESID 54 (F): H 8.501 8.501 8.297 0.204 RESID 55 (S): N 108.978 108.978 114.961 -5.983 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.577 -1.838 RESID 56 (C): CA 62.790 62.790 62.268 0.522 RESID 56 (C): H 7.016 7.016 8.304 -1.288 RESID 57 (F): N 117.761 117.761 121.581 -3.820 RESID 57 (F): CA 60.929 60.929 61.367 -0.438 RESID 57 (F): H 8.017 8.017 8.129 -0.112 RESID 58 (W): N 114.702 114.702 114.098 0.604 RESID 58 (W): CA 56.453 56.453 57.903 -1.450 RESID 58 (W): H 6.496 6.496 7.521 -1.025 RESID 59 (K): N 117.393 117.393 120.534 -3.141 RESID 59 (K): CA 56.514 56.514 58.126 -1.612 RESID 59 (K): H 7.539 7.539 7.688 -0.149 RESID 60 (V): N 114.682 114.682 112.979 1.703 RESID 60 (V): CA 62.105 62.105 61.861 0.243 RESID 60 (V): H 7.072 7.072 7.303 -0.231 RESID 61 (G): N 105.827 105.827 108.579 -2.752 RESID 61 (G): CA 45.394 45.394 44.768 0.626 RESID 61 (G): H 7.428 7.428 7.326 0.102 RESID 62 (H): N 119.294 119.294 121.163 -1.869 RESID 62 (H): CA 55.540 55.540 56.026 -0.486 RESID 62 (H): H 7.560 7.560 7.384 0.176 RESID 63 (S): N 116.800 116.800 117.002 -0.202 RESID 63 (S): CA 57.052 57.052 57.455 -0.403 RESID 63 (S): H 8.374 8.374 8.463 -0.089 RESID 64 (I): N 125.724 125.724 121.759 3.965 RESID 64 (I): CA 60.192 60.192 61.107 -0.915 RESID 64 (I): H 8.765 8.765 8.800 -0.035 RESID 65 (R): N 126.352 126.352 127.115 -0.763 RESID 65 (R): CA 56.787 56.787 56.694 0.093 RESID 65 (R): H 8.989 8.989 8.813 0.176 RESID 66 (H): N 115.852 115.852 117.258 -1.406 RESID 66 (H): CA 51.801 51.801 52.817 -1.016 RESID 66 (H): H 8.828 8.828 7.850 0.978 RESID 67 (P): CA 65.218 65.218 65.298 -0.080 RESID 68 (D): N 110.757 110.757 116.368 -5.611 RESID 68 (D): CA 54.924 54.924 56.328 -1.404 RESID 68 (D): H 8.534 8.534 8.350 0.184 RESID 69 (V): N 114.622 114.622 113.530 1.092 RESID 69 (V): CA 62.228 62.228 63.602 -1.374 RESID 69 (V): H 7.165 7.165 7.152 0.013 RESID 70 (E): N 115.759 115.759 119.808 -4.049 RESID 70 (E): CA 57.436 57.436 57.690 -0.253 RESID 70 (E): H 7.841 7.841 7.901 -0.060 RESID 71 (V): N 117.015 117.015 118.909 -1.894 RESID 71 (V): CA 60.245 60.245 61.045 -0.800 RESID 71 (V): H 7.807 7.807 7.900 -0.093 RESID 72 (D): N 131.432 131.432 128.649 2.783 RESID 72 (D): CA 55.707 55.707 55.198 0.509 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.502 -0.556 RESID 73 (G): CA 44.920 44.920 46.136 -1.216 RESID 73 (G): H 8.675 8.675 8.758 -0.083 RESID 74 (F): N 122.533 122.533 123.148 -0.615 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.695 -3.541 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.130 -1.130 RESID 76 (E): CA 55.987 55.987 56.300 -0.313 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.922 -1.687 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.743 -0.737 RESID 78 (R): CA 57.014 57.014 56.653 0.361 RESID 78 (R): H 8.618 8.618 8.431 0.187 RESID 79 (W): N 124.564 124.564 124.721 -0.157 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.714 0.294 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.127 2.149 RESID 82 (Q): CA 59.376 59.376 58.927 0.449 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.642 -3.899 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 118.996 2.057 RESID 85 (V): CA 67.173 67.173 67.775 -0.602 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.474 -2.253 RESID 86 (K): CA 60.312 60.312 60.240 0.072 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.028 -1.506 RESID 87 (K): CA 58.507 58.507 59.651 -1.144 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.325 0.692 RESID 88 (T): CA 66.081 66.081 65.537 0.545 RESID 88 (T): H 7.837 7.837 8.141 -0.304 RESID 89 (A): N 123.210 123.210 122.482 0.728 RESID 89 (A): CA 54.197 54.197 54.309 -0.112 RESID 89 (A): H 7.830 7.830 7.692 0.138 RESID 90 (E): N 116.765 116.765 118.772 -2.007 RESID 90 (E): CA 57.866 57.866 57.791 0.075 RESID 90 (E): H 7.712 7.712 7.474 0.238 RESID 91 (A): N 120.568 120.568 121.640 -1.072 RESID 91 (A): CA 52.512 52.512 52.280 0.232 RESID 91 (A): H 7.473 7.473 7.687 -0.214 RESID 92 (G): N 106.372 106.372 108.768 -2.396 RESID 92 (G): CA 45.200 45.200 45.488 -0.288 RESID 92 (G): H 7.896 7.896 8.653 -0.757 RESID 93 (G): N 106.355 106.355 107.722 -1.367 RESID 93 (G): CA 44.404 44.404 44.714 -0.310 RESID 93 (G): H 7.772 7.772 7.996 -0.224 RESID 94 (V): N 118.147 118.147 121.383 -3.236 RESID 94 (V): CA 61.921 61.921 62.993 -1.072 RESID 94 (V): H 7.838 7.838 8.303 -0.465 RESID 95 (T): N 116.905 116.905 114.732 2.173 RESID 95 (T): CA 61.544 61.544 61.396 0.148 RESID 95 (T): H 8.147 8.147 8.112 0.035 RESID 96 (G): N 110.815 110.815 111.434 -0.619 RESID 96 (G): CA 44.858 44.858 45.010 -0.152 RESID 96 (G): H 8.318 8.318 8.050 0.268 RESID 97 (K): N 120.781 120.781 122.842 -2.061 RESID 97 (K): CA 55.966 55.966 56.240 -0.274 RESID 97 (K): H 8.245 8.245 8.339 -0.094 RESID 98 (G): N 109.911 109.911 113.562 -3.651 RESID 98 (G): CA 45.016 45.016 45.061 -0.045 RESID 98 (G): H 8.485 8.485 8.963 -0.478 RESID 99 (Q): N 119.745 119.745 121.519 -1.774 RESID 99 (Q): CA 55.478 55.478 55.949 -0.471 RESID 99 (Q): H 8.291 8.291 8.250 0.041 RESID 100 (D): N 120.767 120.767 123.057 -2.290 RESID 100 (D): CA 54.258 54.258 54.339 -0.081 RESID 100 (D): H 8.372 8.372 8.554 -0.182 RESID 101 (G): N 108.642 108.642 106.718 1.924 RESID 101 (G): CA 45.087 45.087 44.846 0.241 RESID 101 (G): H 8.273 8.273 7.738 0.535 RESID 102 (I): N 119.653 119.653 120.853 -1.200 RESID 102 (I): CA 61.114 61.114 60.873 0.241 RESID 102 (I): H 7.990 7.990 8.419 -0.429 RESID 103 (G): N 112.288 112.288 113.999 -1.711 RESID 103 (G): CA 44.990 44.990 44.922 0.068 RESID 103 (G): H 8.517 8.517 8.604 -0.087 RESID 104 (S): N 115.552 115.552 119.111 -3.559 RESID 104 (S): CA 58.120 58.120 58.384 -0.264 RESID 104 (S): H 8.163 8.163 8.580 -0.417 RESID 105 (K): N 122.601 122.601 120.941 1.660 RESID 105 (K): CA 56.058 56.058 56.359 -0.301 RESID 105 (K): H 8.337 8.337 8.044 0.293 RESID 106 (A): N 124.219 124.219 122.089 2.130 RESID 106 (A): CA 52.213 52.213 52.972 -0.759 RESID 106 (A): H 8.153 8.153 8.607 -0.454 RESID 107 (E): N 119.472 119.472 121.330 -1.858 RESID 107 (E): CA 55.794 55.794 56.262 -0.468 RESID 107 (E): H 8.239 8.239 8.712 -0.473 RESID 108 (K): N 123.677 123.677 119.960 3.717 RESID 108 (K): CA 56.383 56.383 56.803 -0.421 RESID 108 (K): H 8.605 8.605 8.228 0.377 RESID 109 (T): N 115.958 115.958 113.027 2.931 RESID 109 (T): CA 62.041 62.041 60.620 1.421 RESID 109 (T): H 8.021 8.021 7.897 0.124 RESID 110 (L): N 127.056 127.056 126.280 0.776 RESID 110 (L): CA 54.258 54.258 55.120 -0.862 RESID 110 (L): H 8.920 8.920 8.323 0.597 RESID 111 (G): N 106.863 106.863 108.813 -1.950 RESID 111 (G): CA 45.622 45.622 45.092 0.530 RESID 111 (G): H 8.418 8.418 8.513 -0.095 RESID 112 (D): N 115.365 115.365 118.415 -3.050 RESID 112 (D): CA 53.565 53.565 54.056 -0.491 RESID 112 (D): H 8.680 8.680 8.044 0.636 RESID 113 (F): N 115.749 115.749 118.348 -2.599 RESID 113 (F): CA 56.112 56.112 56.266 -0.154 RESID 113 (F): H 7.232 7.232 7.570 -0.338 RESID 114 (A): N 123.603 123.603 124.711 -1.108 RESID 114 (A): CA 50.537 50.537 50.381 0.156 RESID 114 (A): H 8.392 8.392 8.823 -0.431 RESID 115 (A): N 118.473 118.473 122.523 -4.050 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.094 -6.247 RESID 116 (E): CA 54.311 54.311 54.906 -0.595 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.142 -2.843 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.337 -1.751 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.701 0.589 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.626 -0.506 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.470 3.880 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.592 -4.598 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.223 3.771 RESID 123 (S): CA 57.611 57.611 57.909 -0.298 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.734 3.660 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.569 -0.067 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.560 -0.228 RESID 126 (K): N 128.394 128.394 127.612 0.782 RESID 126 (K): CA 55.136 55.136 56.496 -1.360 RESID 126 (K): H 8.638 8.638 8.111 0.527 RESID 127 (G): N 111.594 111.594 107.449 4.145 RESID 127 (G): CA 45.534 45.534 46.022 -0.488 RESID 127 (G): H 9.154 9.154 7.663 1.491 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.445 -0.149 RESID 129 (M): CA 56.505 56.505 56.611 -0.105 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.740 -3.268 RESID 131 (K): CA 56.014 56.014 56.896 -0.882 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.676 -2.435 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.187 1.743 RESID 133 (E): CA 56.198 56.198 55.120 1.077 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.432 -1.221 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.041 -1.338 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.889 -2.690 RESID 136 (Q): CA 54.504 54.504 56.220 -1.716 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.088 -0.452 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.723 0.123 RESID 138 (R): N 121.470 121.470 124.586 -3.116 RESID 138 (R): CA 53.214 53.214 54.206 -0.992 RESID 138 (R): H 8.923 8.923 8.552 0.371 RESID 139 (L): N 121.615 121.615 121.758 -0.143 RESID 139 (L): CA 52.424 52.424 53.149 -0.725 RESID 139 (L): H 9.080 9.080 8.904 0.176 RESID 140 (S): N 115.766 115.766 112.683 3.083 RESID 140 (S): CA 54.504 54.504 57.230 -2.727 RESID 140 (S): H 9.278 9.278 8.745 0.533 RESID 141 (K): N 118.714 118.714 124.776 -6.062 RESID 141 (K): CA 54.680 54.680 54.176 0.504 RESID 141 (K): H 7.840 7.840 8.148 -0.308 RESID 142 (K): N 126.494 126.494 124.867 1.627 RESID 142 (K): CA 54.522 54.522 57.310 -2.788 RESID 142 (K): H 8.063 8.063 8.270 -0.207 RESID 143 (M): N 119.894 119.894 122.367 -2.473 RESID 143 (M): CA 54.675 54.675 54.350 0.325 RESID 143 (M): H 8.804 8.804 8.690 0.114 RESID 144 (V): N 122.028 122.028 122.673 -0.645 RESID 144 (V): CA 61.645 61.645 61.317 0.328 RESID 144 (V): H 8.193 8.193 8.578 -0.385 RESID 145 (D): N 131.694 131.694 127.612 4.082 RESID 145 (D): CA 50.326 50.326 51.579 -1.253 RESID 145 (D): H 9.811 9.811 8.670 1.141 RESID 146 (P): HA 4.108 4.108 4.272 -0.164 RESID 146 (P): CA 64.107 64.107 64.440 -0.333 RESID 147 (E): N 115.294 115.294 116.753 -1.459 RESID 147 (E): CA 56.541 56.541 57.542 -1.001 RESID 147 (E): H 8.320 8.320 8.441 -0.121 RESID 148 (K): N 117.929 117.929 118.448 -0.519 RESID 148 (K): CA 53.097 53.097 52.986 0.111 RESID 148 (K): H 7.660 7.660 7.355 0.305 RESID 149 (P): HA 4.233 4.233 4.333 -0.100 RESID 149 (P): CA 64.886 64.886 64.379 0.506 RESID 150 (Q): N 119.531 119.531 115.403 4.128 RESID 150 (Q): CA 56.883 56.883 57.285 -0.403 RESID 150 (Q): H 9.378 9.378 8.432 0.946 RESID 151 (L): N 117.441 117.441 119.541 -2.100 RESID 151 (L): CA 54.333 54.333 55.843 -1.510 RESID 151 (L): H 7.142 7.142 7.489 -0.347 RESID 152 (G): N 103.991 103.991 104.789 -0.798 RESID 152 (G): CA 44.272 44.272 44.627 -0.355 RESID 152 (G): H 7.441 7.441 7.439 0.002 RESID 153 (M): N 120.094 120.094 120.940 -0.846 RESID 153 (M): CA 55.456 55.456 55.986 -0.530 RESID 153 (M): H 8.224 8.224 8.263 -0.039 RESID 154 (I): N 121.419 121.419 125.490 -4.071 RESID 154 (I): CA 58.867 58.867 59.308 -0.441 RESID 154 (I): H 8.168 8.168 8.719 -0.551 RESID 155 (D): N 118.739 118.739 128.033 -9.294 RESID 155 (D): CA 55.803 55.803 54.573 1.230 RESID 155 (D): H 7.966 7.966 8.581 -0.615 RESID 156 (R): N 123.603 123.603 124.273 -0.670 RESID 156 (R): CA 54.689 54.689 55.029 -0.340 RESID 156 (R): H 7.803 7.803 8.153 -0.350 RESID 157 (W): N 122.394 122.394 125.922 -3.528 RESID 157 (W): CA 56.769 56.769 56.450 0.319 RESID 157 (W): H 8.527 8.527 8.248 0.279 RESID 158 (Y): N 114.400 114.400 114.359 0.041 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.100 0.652 RESID 159 (H): N 120.603 120.603 121.422 -0.819 RESID 159 (H): CA 57.330 57.330 55.445 1.885 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.195 -0.099 RESID 160 (P): CA 67.118 67.118 65.710 1.407 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.629 0.578 RESID 162 (C): CA 62.166 62.166 62.298 -0.132 RESID 162 (C): H 7.172 7.172 8.205 -1.033 RESID 163 (F): N 123.835 123.835 121.016 2.819 RESID 163 (F): CA 60.820 60.820 61.752 -0.932 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.583 -3.725 RESID 164 (V): CA 66.673 66.673 66.599 0.074 RESID 164 (V): H 8.235 8.235 8.358 -0.123 RESID 165 (K): N 118.473 118.473 119.711 -1.238 RESID 165 (K): CA 58.727 58.727 59.309 -0.583 RESID 165 (K): H 7.511 7.511 7.960 -0.449 RESID 166 (N): N 115.649 115.649 115.712 -0.063 RESID 166 (N): CA 52.635 52.635 52.676 -0.041 RESID 166 (N): H 7.171 7.171 7.415 -0.244 RESID 167 (R): N 119.145 119.145 120.082 -0.937 RESID 167 (R): CA 60.481 60.481 60.112 0.369 RESID 167 (R): H 7.119 7.119 7.505 -0.386 RESID 168 (E): N 118.509 118.509 119.513 -1.004 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.552 -0.128 RESID 169 (E): N 122.739 122.739 119.999 2.740 RESID 169 (E): CA 58.892 58.892 58.331 0.561 RESID 169 (E): H 8.395 8.395 8.444 -0.049 RESID 170 (L): N 115.955 115.955 116.022 -0.067 RESID 170 (L): CA 54.925 54.925 54.693 0.232 RESID 170 (L): H 7.761 7.761 7.666 0.095 RESID 171 (G): N 106.618 106.618 106.408 0.210 RESID 171 (G): CA 45.188 45.188 45.526 -0.338 RESID 171 (G): H 7.734 7.734 7.717 0.017 RESID 172 (F): N 123.738 123.738 121.302 2.436 RESID 172 (F): CA 57.734 57.734 56.040 1.694 RESID 172 (F): H 8.125 8.125 8.177 -0.052 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 56.010 -0.856 RESID 173 (R): H 5.925 5.925 7.600 -1.675 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.264 -0.101 RESID 175 (E): N 112.619 112.619 116.916 -4.297 RESID 175 (E): CA 56.944 56.944 56.996 -0.052 RESID 175 (E): H 8.966 8.966 8.632 0.334 RESID 176 (Y): N 122.386 122.386 119.424 2.962 RESID 176 (Y): CA 52.993 52.993 58.825 -5.832 RESID 176 (Y): H 7.514 7.514 7.073 0.441 RESID 177 (S): N 112.252 112.252 116.573 -4.321 RESID 177 (S): CA 55.415 55.415 56.045 -0.630 RESID 177 (S): H 8.126 8.126 9.630 -1.504 RESID 178 (A): N 121.897 121.897 124.350 -2.453 RESID 178 (A): CA 53.959 53.959 55.355 -1.396 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.064 -4.701 RESID 179 (S): CA 58.892 58.892 59.762 -0.870 RESID 179 (S): H 7.450 7.450 8.213 -0.763 RESID 180 (Q): N 118.340 118.340 119.275 -0.935 RESID 180 (Q): CA 55.953 55.953 55.762 0.191 RESID 180 (Q): H 7.598 7.598 7.262 0.336 RESID 181 (L): N 119.508 119.508 121.463 -1.955 RESID 181 (L): CA 55.136 55.136 55.260 -0.124 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 125.110 3.409 RESID 182 (K): CA 58.640 58.640 58.044 0.596 RESID 182 (K): H 9.088 9.088 8.728 0.360 RESID 183 (G): N 113.965 113.965 114.965 -1.000 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.302 -0.475 RESID 184 (F): CA 61.614 61.614 61.992 -0.378 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.550 -6.897 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.942 -0.447 RESID 186 (L): N 119.838 119.838 120.990 -1.152 RESID 186 (L): CA 54.698 54.698 54.446 0.252 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.142 -0.394 RESID 188 (A): H 8.753 8.753 8.404 0.349 RESID 189 (T): N 118.939 118.939 117.791 1.148 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.251 -1.766 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.284 -0.703 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.679 -3.879 RESID 193 (E): CA 58.510 58.510 59.370 -0.860 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.950 -0.710 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.850 -0.841 RESID 195 (L): CA 57.254 57.254 57.839 -0.585 RESID 195 (L): H 8.075 8.075 7.713 0.362 RESID 196 (K): N 118.919 118.919 119.268 -0.349 RESID 196 (K): CA 59.454 59.454 59.610 -0.156 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.978 -3.680 RESID 197 (K): CA 58.085 58.085 59.006 -0.921 RESID 197 (K): H 7.322 7.322 7.831 -0.509 RESID 198 (Q): N 115.826 115.826 117.172 -1.346 RESID 198 (Q): CA 57.281 57.281 57.242 0.039 RESID 198 (Q): H 7.315 7.315 7.689 -0.374 RESID 199 (L): N 117.828 117.828 122.473 -4.645 RESID 199 (L): CA 51.380 51.380 52.098 -0.718 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 63.375 0.152 RESID 201 (G): N 108.409 108.409 107.711 0.698 RESID 201 (G): CA 44.297 44.297 44.621 -0.324 RESID 201 (G): H 8.370 8.370 7.969 0.401 RESID 202 (V): N 120.044 120.044 122.958 -2.914 RESID 202 (V): CA 61.298 61.298 62.348 -1.050 RESID 202 (V): H 8.050 8.050 8.168 -0.118 RESID 203 (K): N 124.891 124.891 118.219 6.672 RESID 203 (K): CA 55.636 55.636 55.510 0.126 RESID 203 (K): H 8.350 8.350 8.005 0.345 RESID 204 (S): N 117.895 117.895 114.682 3.213 RESID 204 (S): CA 57.849 57.849 57.556 0.293 RESID 204 (S): H 8.375 8.375 8.524 -0.149 RESID 205 (E): N 123.136 123.136 119.526 3.610 RESID 205 (E): CA 56.237 56.237 55.620 0.617 RESID 205 (E): H 8.516 8.516 8.586 -0.070 RESID 206 (G): N 109.546 109.546 108.485 1.061 RESID 206 (G): CA 44.867 44.867 44.634 0.233 RESID 206 (G): H 8.378 8.378 8.339 0.039 RESID 207 (K): N 120.795 120.795 120.492 0.303 RESID 207 (K): CA 55.675 55.675 56.776 -1.101 RESID 207 (K): H 8.120 8.120 8.467 -0.347 RESID 208 (R): N 122.719 122.719 121.242 1.477 RESID 208 (R): CA 55.610 55.610 57.416 -1.806 RESID 208 (R): H 8.403 8.403 8.500 -0.097 RESID 209 (K): N 122.771 122.771 119.179 3.592 RESID 209 (K): CA 56.294 56.294 56.170 0.124 RESID 209 (K): H 8.344 8.344 8.410 -0.066 RESID 210 (G): N 110.488 110.488 109.947 0.541 RESID 210 (G): CA 45.060 45.060 45.129 -0.069 RESID 210 (G): H 8.587 8.587 8.217 0.370 RESID 211 (D): N 120.011 120.011 119.185 0.826 RESID 211 (D): CA 53.933 53.933 53.410 0.523 RESID 211 (D): H 8.192 8.192 8.324 -0.132 RESID 212 (E): N 120.328 120.328 118.603 1.725 RESID 212 (E): CA 56.435 56.435 57.054 -0.619 RESID 212 (E): H 8.386 8.386 8.693 -0.307 RESID 213 (V): N 119.504 119.504 119.242 0.262 RESID 213 (V): CA 61.539 61.539 63.183 -1.644 RESID 213 (V): H 8.070 8.070 8.321 -0.251 N HA C CA CB H RESID 4 (S): 1.839 ----- ----- -0.452 ----- -0.012 RESID 5 (S): 1.727 ----- ----- -0.949 ----- 0.712 RESID 6 (D): -1.816 ----- ----- -0.927 ----- -0.523 RESID 7 (K): 1.497 ----- ----- -0.887 ----- 0.557 RESID 8 (L): 1.621 ----- ----- 0.148 ----- 0.145 RESID 9 (Y): -5.266 ----- ----- -2.278 ----- -0.713 RESID 10 (R): 0.293 ----- ----- -0.661 ----- -0.538 RESID 11 (V): -1.859 ----- ----- -1.551 ----- 0.101 RESID 12 (E): -4.958 ----- ----- -0.518 ----- 0.019 RESID 13 (Y): -1.900 ----- ----- -0.637 ----- -0.561 RESID 14 (A): -1.773 ----- ----- 0.868 ----- 0.641 RESID 15 (K): -1.798 ----- ----- -0.486 ----- -1.953 RESID 16 (S): 3.779 ----- ----- 0.036 ----- 0.309 RESID 17 (G): 2.286 ----- ----- 0.110 ----- 0.424 RESID 18 (R): -4.666 ----- ----- -0.097 ----- 0.897 RESID 19 (A): 0.950 ----- ----- -0.519 ----- 0.701 RESID 20 (S): -1.296 ----- ----- 0.078 ----- 0.288 RESID 21 (C): 0.058 ----- ----- -1.767 ----- -0.675 RESID 22 (K): -1.023 ----- ----- -1.708 ----- 0.415 RESID 23 (K): 2.097 ----- ----- -0.968 ----- 1.089 RESID 24 (C): 0.095 ----- ----- 0.935 ----- 0.025 RESID 25 (S): 2.138 ----- ----- 0.820 ----- -0.177 RESID 26 (E): -1.883 ----- ----- -1.636 ----- 0.695 RESID 27 (S): 0.530 ----- ----- 0.047 ----- 0.059 RESID 28 (I): 3.043 ----- ----- -0.495 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.397 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.189 ----- 0.422 RESID 31 (D): 0.010 ----- ----- 1.101 ----- 0.214 RESID 32 (S): 1.060 ----- ----- 0.070 ----- 0.135 RESID 33 (L): -2.449 ----- ----- 0.370 ----- 0.095 RESID 34 (R): 0.119 ----- ----- -0.593 ----- 0.481 RESID 35 (M): -0.746 ----- ----- -1.393 ----- -0.144 RESID 36 (A): 1.413 ----- ----- -0.792 ----- 0.609 RESID 37 (I): -6.154 ----- ----- 0.040 ----- -0.219 RESID 38 (M): -4.496 ----- ----- -4.519 ----- -0.234 RESID 39 (V): 1.638 ----- ----- -1.577 ----- 0.968 RESID 40 (Q): -3.037 ----- ----- -0.467 ----- -0.354 RESID 42 (P): ----- ----- ----- -1.628 ----- ----- RESID 43 (M): -0.603 ----- ----- 0.029 ----- 0.271 RESID 44 (F): 1.568 ----- ----- -0.974 ----- 0.008 RESID 45 (D): -3.940 ----- ----- -2.383 ----- -0.226 RESID 46 (G): 2.474 ----- ----- -0.546 ----- -0.779 RESID 47 (K): -3.745 ----- ----- -1.309 ----- -0.227 RESID 48 (V): -8.529 ----- ----- -2.608 ----- 0.343 RESID 49 (P): ----- ----- ----- 0.166 ----- ----- RESID 50 (H): 1.215 ----- ----- -1.217 ----- 1.046 RESID 51 (W): -2.965 ----- ----- 0.309 ----- 0.577 RESID 52 (Y): -1.494 ----- ----- -1.329 ----- 0.101 RESID 53 (H): -1.937 ----- ----- 1.440 ----- 0.420 RESID 54 (F): -1.288 ----- ----- 0.973 ----- 0.204 RESID 55 (S): -5.983 ----- ----- -0.463 ----- 0.518 RESID 56 (C): -1.838 ----- ----- 0.522 ----- -1.288 RESID 57 (F): -3.820 ----- ----- -0.438 ----- -0.112 RESID 58 (W): 0.604 ----- ----- -1.450 ----- -1.025 RESID 59 (K): -3.141 ----- ----- -1.612 ----- -0.149 RESID 60 (V): 1.703 ----- ----- 0.243 ----- -0.231 RESID 61 (G): -2.752 ----- ----- 0.626 ----- 0.102 RESID 62 (H): -1.869 ----- ----- -0.486 ----- 0.176 RESID 63 (S): -0.202 ----- ----- -0.403 ----- -0.089 RESID 64 (I): 3.965 ----- ----- -0.915 ----- -0.035 RESID 65 (R): -0.763 ----- ----- 0.093 ----- 0.176 RESID 66 (H): -1.406 ----- ----- -1.016 ----- 0.978 RESID 67 (P): ----- ----- ----- -0.080 ----- ----- RESID 68 (D): -5.611 ----- ----- -1.404 ----- 0.184 RESID 69 (V): 1.092 ----- ----- -1.374 ----- 0.013 RESID 70 (E): -4.049 ----- ----- -0.253 ----- -0.060 RESID 71 (V): -1.894 ----- ----- -0.800 ----- -0.093 RESID 72 (D): 2.783 ----- ----- 0.509 ----- 0.070 RESID 73 (G): -0.556 ----- ----- -1.216 ----- -0.083 RESID 74 (F): -0.615 ----- ----- 0.485 ----- -0.055 RESID 75 (S): -3.541 ----- ----- -0.485 ----- -0.156 RESID 76 (E): -1.130 ----- ----- -0.313 ----- -0.127 RESID 77 (L): -1.687 ----- ----- -0.931 ----- -0.226 RESID 78 (R): -0.737 ----- ----- 0.361 ----- 0.187 RESID 79 (W): -0.157 ----- ----- 0.766 ----- 0.048 RESID 80 (D): -0.340 ----- ----- -0.702 ----- 0.294 RESID 81 (D): -0.966 ----- ----- -0.321 ----- -0.487 RESID 82 (Q): 2.149 ----- ----- 0.449 ----- 0.370 RESID 83 (Q): -3.899 ----- ----- -0.546 ----- -0.089 RESID 84 (K): -1.375 ----- ----- -0.717 ----- -0.544 RESID 85 (V): 2.057 ----- ----- -0.602 ----- 0.288 RESID 86 (K): -2.253 ----- ----- 0.072 ----- 0.250 RESID 87 (K): -1.506 ----- ----- -1.144 ----- 0.347 RESID 88 (T): 0.692 ----- ----- 0.545 ----- -0.304 RESID 89 (A): 0.728 ----- ----- -0.112 ----- 0.138 RESID 90 (E): -2.007 ----- ----- 0.075 ----- 0.238 RESID 91 (A): -1.072 ----- ----- 0.232 ----- -0.214 RESID 92 (G): -2.396 ----- ----- -0.288 ----- -0.757 RESID 93 (G): -1.367 ----- ----- -0.310 ----- -0.224 RESID 94 (V): -3.236 ----- ----- -1.072 ----- -0.465 RESID 95 (T): 2.173 ----- ----- 0.148 ----- 0.035 RESID 96 (G): -0.619 ----- ----- -0.152 ----- 0.268 RESID 97 (K): -2.061 ----- ----- -0.274 ----- -0.094 RESID 98 (G): -3.651 ----- ----- -0.045 ----- -0.478 RESID 99 (Q): -1.774 ----- ----- -0.471 ----- 0.041 RESID 100 (D): -2.290 ----- ----- -0.081 ----- -0.182 RESID 101 (G): 1.924 ----- ----- 0.241 ----- 0.535 RESID 102 (I): -1.200 ----- ----- 0.241 ----- -0.429 RESID 103 (G): -1.711 ----- ----- 0.068 ----- -0.087 RESID 104 (S): -3.559 ----- ----- -0.264 ----- -0.417 RESID 105 (K): 1.660 ----- ----- -0.301 ----- 0.293 RESID 106 (A): 2.130 ----- ----- -0.759 ----- -0.454 RESID 107 (E): -1.858 ----- ----- -0.468 ----- -0.473 RESID 108 (K): 3.717 ----- ----- -0.421 ----- 0.377 RESID 109 (T): 2.931 ----- ----- 1.421 ----- 0.124 RESID 110 (L): 0.776 ----- ----- -0.862 ----- 0.597 RESID 111 (G): -1.950 ----- ----- 0.530 ----- -0.095 RESID 112 (D): -3.050 ----- ----- -0.491 ----- 0.636 RESID 113 (F): -2.599 ----- ----- -0.154 ----- -0.338 RESID 114 (A): -1.108 ----- ----- 0.156 ----- -0.431 RESID 115 (A): -4.050 ----- ----- -0.554 ----- 0.076 RESID 116 (E): -6.247 ----- ----- -0.595 ----- 0.348 RESID 117 (Y): -2.843 ----- ----- -0.350 ----- -0.507 RESID 118 (A): -1.751 ----- ----- 0.582 ----- 0.589 RESID 119 (K): -2.289 ----- ----- -0.506 ----- -1.989 RESID 120 (S): 3.880 ----- ----- -0.287 ----- 0.167 RESID 122 (R): -4.598 ----- ----- 0.152 ----- 1.113 RESID 123 (S): 3.771 ----- ----- -0.298 ----- 1.756 RESID 124 (T): 3.660 ----- ----- -0.152 ----- 0.789 RESID 125 (C): -0.067 ----- ----- -1.400 ----- -0.228 RESID 126 (K): 0.782 ----- ----- -1.360 ----- 0.527 RESID 127 (G): 4.145 ----- ----- -0.488 ----- 1.491 RESID 128 (C): 2.057 ----- ----- 0.769 ----- 0.409 RESID 129 (M): -0.149 ----- ----- -0.105 ----- -0.076 RESID 130 (E): -0.918 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.268 ----- ----- -0.882 ----- 0.011 RESID 132 (I): -2.435 ----- ----- -0.527 ----- 0.149 RESID 133 (E): 1.743 ----- ----- 1.077 ----- 0.159 RESID 134 (K): -1.221 ----- ----- -0.134 ----- -0.324 RESID 135 (G): -1.338 ----- ----- -0.015 ----- 0.010 RESID 136 (Q): -2.690 ----- ----- -1.716 ----- -0.193 RESID 137 (V): -0.452 ----- ----- 0.484 ----- 0.123 RESID 138 (R): -3.116 ----- ----- -0.992 ----- 0.371 RESID 139 (L): -0.143 ----- ----- -0.725 ----- 0.176 RESID 140 (S): 3.083 ----- ----- -2.727 ----- 0.533 RESID 141 (K): -6.062 ----- ----- 0.504 ----- -0.308 RESID 142 (K): 1.627 ----- ----- -2.788 ----- -0.207 RESID 143 (M): -2.473 ----- ----- 0.325 ----- 0.114 RESID 144 (V): -0.645 ----- ----- 0.328 ----- -0.385 RESID 145 (D): 4.082 ----- ----- -1.253 ----- 1.141 RESID 146 (P): ----- -0.164 ----- -0.333 ----- ----- RESID 147 (E): -1.459 ----- ----- -1.001 ----- -0.121 RESID 148 (K): -0.519 ----- ----- 0.111 ----- 0.305 RESID 149 (P): ----- -0.100 ----- 0.506 ----- ----- RESID 150 (Q): 4.128 ----- ----- -0.403 ----- 0.946 RESID 151 (L): -2.100 ----- ----- -1.510 ----- -0.347 RESID 152 (G): -0.798 ----- ----- -0.355 ----- 0.002 RESID 153 (M): -0.846 ----- ----- -0.530 ----- -0.039 RESID 154 (I): -4.071 ----- ----- -0.441 ----- -0.551 RESID 155 (D): -9.294 ----- ----- 1.230 ----- -0.615 RESID 156 (R): -0.670 ----- ----- -0.340 ----- -0.350 RESID 157 (W): -3.528 ----- ----- 0.319 ----- 0.279 RESID 158 (Y): 0.041 ----- ----- -1.482 ----- 0.652 RESID 159 (H): -0.819 ----- ----- 1.885 ----- 1.263 RESID 160 (P): ----- -0.099 ----- 1.407 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.618 ----- 0.594 RESID 162 (C): 0.578 ----- ----- -0.132 ----- -1.033 RESID 163 (F): 2.819 ----- ----- -0.932 ----- 0.018 RESID 164 (V): -3.725 ----- ----- 0.074 ----- -0.123 RESID 165 (K): -1.238 ----- ----- -0.583 ----- -0.449 RESID 166 (N): -0.063 ----- ----- -0.041 ----- -0.244 RESID 167 (R): -0.937 ----- ----- 0.369 ----- -0.386 RESID 168 (E): -1.004 ----- ----- -0.395 ----- -0.128 RESID 169 (E): 2.740 ----- ----- 0.561 ----- -0.049 RESID 170 (L): -0.067 ----- ----- 0.232 ----- 0.095 RESID 171 (G): 0.210 ----- ----- -0.338 ----- 0.017 RESID 172 (F): 2.436 ----- ----- 1.694 ----- -0.052 RESID 173 (R): 1.550 ----- ----- -0.856 ----- -1.675 RESID 174 (P): ----- -0.331 ----- -0.101 ----- ----- RESID 175 (E): -4.297 ----- ----- -0.052 ----- 0.334 RESID 176 (Y): 2.962 ----- ----- -5.832 ----- 0.441 RESID 177 (S): -4.321 ----- ----- -0.630 ----- -1.504 RESID 178 (A): -2.453 ----- ----- -1.396 ----- -0.092 RESID 179 (S): -4.701 ----- ----- -0.870 ----- -0.763 RESID 180 (Q): -0.935 ----- ----- 0.191 ----- 0.336 RESID 181 (L): -1.955 ----- ----- -0.124 ----- 0.166 RESID 182 (K): 3.409 ----- ----- 0.596 ----- 0.360 RESID 183 (G): -1.000 ----- ----- -0.487 ----- 0.221 RESID 184 (F): -0.475 ----- ----- -0.378 ----- -0.019 RESID 185 (S): -6.897 ----- ----- -0.833 ----- -0.447 RESID 186 (L): -1.152 ----- ----- 0.252 ----- 0.013 RESID 187 (L): -1.283 ----- ----- 0.372 ----- -0.149 RESID 188 (A): -1.798 ----- ----- -0.394 ----- 0.349 RESID 189 (T): 1.148 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.766 ----- ----- -0.348 ----- 0.853 RESID 191 (D): -0.703 ----- ----- -0.294 ----- -0.635 RESID 192 (K): 0.823 ----- ----- 0.376 ----- 0.345 RESID 193 (E): -3.879 ----- ----- -0.860 ----- 0.074 RESID 194 (A): -0.710 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.841 ----- ----- -0.585 ----- 0.362 RESID 196 (K): -0.349 ----- ----- -0.156 ----- 0.261 RESID 197 (K): -3.680 ----- ----- -0.921 ----- -0.509 RESID 198 (Q): -1.346 ----- ----- 0.039 ----- -0.374 RESID 199 (L): -4.645 ----- ----- -0.718 ----- -0.259 RESID 200 (P): ----- ----- ----- 0.152 ----- ----- RESID 201 (G): 0.698 ----- ----- -0.324 ----- 0.401 RESID 202 (V): -2.914 ----- ----- -1.050 ----- -0.118 RESID 203 (K): 6.672 ----- ----- 0.126 ----- 0.345 RESID 204 (S): 3.213 ----- ----- 0.293 ----- -0.149 RESID 205 (E): 3.610 ----- ----- 0.617 ----- -0.070 RESID 206 (G): 1.061 ----- ----- 0.233 ----- 0.039 RESID 207 (K): 0.303 ----- ----- -1.101 ----- -0.347 RESID 208 (R): 1.477 ----- ----- -1.806 ----- -0.097 RESID 209 (K): 3.592 ----- ----- 0.124 ----- -0.066 RESID 210 (G): 0.541 ----- ----- -0.069 ----- 0.370 RESID 211 (D): 0.826 ----- ----- 0.523 ----- -0.132 RESID 212 (E): 1.725 ----- ----- -0.619 ----- -0.307 RESID 213 (V): 0.262 ----- ----- -1.644 ----- -0.251 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 199 Average Difference: 0.778 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 4 Average Difference: 0.174 +/- 0.109 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 209 Average Difference: 0.390 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 199 Average Difference: -0.030 +/- 0.527 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.713 -0.664 RESID 4 (S): N 117.200 117.200 116.040 1.160 RESID 4 (S): CA 58.033 58.033 57.673 0.360 RESID 4 (S): H 8.517 8.517 8.025 0.492 RESID 5 (S): N 117.200 117.200 120.827 -3.627 RESID 5 (S): CA 57.862 57.862 58.618 -0.756 RESID 5 (S): H 8.360 8.360 8.574 -0.214 RESID 6 (D): N 122.367 122.367 125.020 -2.653 RESID 6 (D): CA 53.834 53.834 54.089 -0.255 RESID 6 (D): H 8.319 8.319 8.682 -0.363 RESID 7 (K): N 120.499 120.499 119.835 0.664 RESID 7 (K): CA 55.812 55.812 56.697 -0.885 RESID 7 (K): H 8.147 8.147 7.864 0.283 RESID 8 (L): N 123.053 123.053 122.618 0.435 RESID 8 (L): CA 55.461 55.461 55.214 0.247 RESID 8 (L): H 8.763 8.763 8.743 0.020 RESID 9 (Y): N 110.539 110.539 115.989 -5.450 RESID 9 (Y): CA 53.925 53.925 56.068 -2.143 RESID 9 (Y): H 6.704 6.704 7.445 -0.741 RESID 10 (R): N 120.781 120.781 120.504 0.277 RESID 10 (R): CA 54.084 54.084 54.753 -0.669 RESID 10 (R): H 8.290 8.290 8.820 -0.530 RESID 11 (V): N 122.794 122.794 124.667 -1.873 RESID 11 (V): CA 58.094 58.094 59.647 -1.553 RESID 11 (V): H 8.878 8.878 8.774 0.104 RESID 12 (E): N 119.267 119.267 124.232 -4.965 RESID 12 (E): CA 54.241 54.241 54.761 -0.520 RESID 12 (E): H 8.395 8.395 8.374 0.021 RESID 13 (Y): N 118.383 118.383 120.287 -1.904 RESID 13 (Y): CA 56.812 56.812 57.443 -0.631 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.357 -1.775 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.669 -0.483 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.013 3.781 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.701 2.277 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.280 -0.100 RESID 18 (R): H 8.473 8.473 7.582 0.891 RESID 19 (A): N 123.894 123.894 122.931 0.963 RESID 19 (A): CA 51.704 51.704 52.209 -0.505 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.981 -1.289 RESID 20 (S): CA 56.681 56.681 56.609 0.072 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.225 0.048 RESID 21 (C): CA 57.694 57.694 59.461 -1.767 RESID 21 (C): H 8.043 8.043 8.717 -0.674 RESID 22 (K): N 128.187 128.187 129.212 -1.025 RESID 22 (K): CA 55.880 55.880 57.601 -1.721 RESID 22 (K): H 8.556 8.556 8.153 0.403 RESID 23 (K): N 121.212 121.212 119.134 2.078 RESID 23 (K): CA 57.076 57.076 58.062 -0.986 RESID 23 (K): H 8.954 8.954 7.877 1.077 RESID 24 (C): N 116.990 116.990 116.897 0.093 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.141 0.018 RESID 25 (S): N 116.069 116.069 113.927 2.142 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.474 -1.874 RESID 26 (E): CA 55.136 55.136 56.769 -1.633 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.774 0.546 RESID 27 (S): CA 58.834 58.834 58.788 0.045 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.554 3.041 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.179 0.400 RESID 30 (K): N 125.063 125.063 123.408 1.655 RESID 30 (K): CA 58.209 58.209 58.393 -0.184 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.009 0.011 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.690 1.056 RESID 32 (S): CA 58.427 58.427 58.363 0.064 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.544 -2.447 RESID 33 (L): CA 55.794 55.794 55.422 0.372 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.464 0.124 RESID 34 (R): CA 53.495 53.495 54.087 -0.591 RESID 34 (R): H 9.076 9.076 8.594 0.482 RESID 35 (M): N 118.607 118.607 119.346 -0.739 RESID 35 (M): CA 53.003 53.003 54.389 -1.386 RESID 35 (M): H 8.521 8.521 8.656 -0.135 RESID 36 (A): N 123.494 123.494 122.083 1.411 RESID 36 (A): CA 49.299 49.299 50.065 -0.766 RESID 36 (A): H 9.440 9.440 8.823 0.617 RESID 37 (I): N 116.136 116.136 122.503 -6.367 RESID 37 (I): CA 59.805 59.805 59.611 0.195 RESID 37 (I): H 7.849 7.849 8.073 -0.224 RESID 38 (M): N 125.094 125.094 129.113 -4.019 RESID 38 (M): CA 52.292 52.292 56.661 -4.369 RESID 38 (M): H 8.242 8.242 8.388 -0.146 RESID 39 (V): N 121.400 121.400 117.777 3.623 RESID 39 (V): CA 59.383 59.383 59.540 -0.157 RESID 39 (V): H 8.523 8.523 8.033 0.490 RESID 40 (Q): N 123.935 123.935 124.886 -0.951 RESID 40 (Q): CA 55.578 55.578 56.372 -0.794 RESID 40 (Q): H 8.402 8.402 8.629 -0.227 RESID 42 (P): CA 62.881 62.881 63.941 -1.060 RESID 43 (M): N 116.094 116.094 118.146 -2.052 RESID 43 (M): CA 55.596 55.596 56.184 -0.588 RESID 43 (M): H 8.014 8.014 7.850 0.164 RESID 44 (F): N 115.285 115.285 114.336 0.949 RESID 44 (F): CA 54.826 54.826 55.645 -0.820 RESID 44 (F): H 7.038 7.038 7.058 -0.020 RESID 45 (D): N 118.794 118.794 122.897 -4.103 RESID 45 (D): CA 53.162 53.162 55.568 -2.406 RESID 45 (D): H 8.373 8.373 8.626 -0.253 RESID 46 (G): N 110.990 110.990 110.754 0.236 RESID 46 (G): CA 44.234 44.234 44.721 -0.487 RESID 46 (G): H 7.382 7.382 7.953 -0.571 RESID 47 (K): N 116.894 116.894 121.170 -4.276 RESID 47 (K): CA 54.030 54.030 54.847 -0.817 RESID 47 (K): H 8.049 8.049 8.269 -0.220 RESID 48 (V): N 116.436 116.436 125.451 -9.015 RESID 48 (V): CA 56.703 56.703 59.625 -2.922 RESID 48 (V): H 8.920 8.920 8.728 0.192 RESID 49 (P): CA 61.596 61.596 61.408 0.188 RESID 50 (H): N 124.294 124.294 123.065 1.229 RESID 50 (H): CA 53.907 53.907 55.117 -1.210 RESID 50 (H): H 8.678 8.678 7.616 1.062 RESID 51 (W): N 121.479 121.479 124.450 -2.971 RESID 51 (W): CA 57.129 57.129 56.817 0.312 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.655 -1.492 RESID 52 (Y): CA 56.066 56.066 57.393 -1.327 RESID 52 (Y): H 9.313 9.313 9.199 0.114 RESID 53 (H): N 118.763 118.763 120.708 -1.945 RESID 53 (H): CA 59.604 59.604 58.150 1.454 RESID 53 (H): H 8.838 8.838 8.422 0.416 RESID 54 (F): N 123.038 123.038 124.316 -1.278 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.579 -1.840 RESID 56 (C): CA 62.790 62.790 62.269 0.521 RESID 56 (C): H 7.016 7.016 8.305 -1.289 RESID 57 (F): N 117.761 117.761 121.691 -3.930 RESID 57 (F): CA 60.929 60.929 61.674 -0.745 RESID 57 (F): H 8.017 8.017 8.143 -0.126 RESID 58 (W): N 114.702 114.702 114.364 0.338 RESID 58 (W): CA 56.453 56.453 57.901 -1.448 RESID 58 (W): H 6.496 6.496 7.576 -1.080 RESID 59 (K): N 117.393 117.393 118.829 -1.436 RESID 59 (K): CA 56.514 56.514 58.054 -1.540 RESID 59 (K): H 7.539 7.539 7.621 -0.082 RESID 60 (V): N 114.682 114.682 117.994 -3.312 RESID 60 (V): CA 62.105 62.105 61.886 0.219 RESID 60 (V): H 7.072 7.072 7.354 -0.282 RESID 61 (G): N 105.827 105.827 106.965 -1.138 RESID 61 (G): CA 45.394 45.394 44.683 0.711 RESID 61 (G): H 7.428 7.428 7.287 0.141 RESID 62 (H): N 119.294 119.294 121.314 -2.020 RESID 62 (H): CA 55.540 55.540 56.066 -0.526 RESID 62 (H): H 7.560 7.560 7.236 0.324 RESID 63 (S): N 116.800 116.800 118.719 -1.919 RESID 63 (S): CA 57.052 57.052 57.828 -0.777 RESID 63 (S): H 8.374 8.374 8.582 -0.208 RESID 64 (I): N 125.724 125.724 122.170 3.554 RESID 64 (I): CA 60.192 60.192 60.611 -0.419 RESID 64 (I): H 8.765 8.765 8.753 0.012 RESID 65 (R): N 126.352 126.352 127.355 -1.003 RESID 65 (R): CA 56.787 56.787 57.100 -0.313 RESID 65 (R): H 8.989 8.989 8.837 0.152 RESID 66 (H): N 115.852 115.852 116.796 -0.944 RESID 66 (H): CA 51.801 51.801 52.570 -0.769 RESID 66 (H): H 8.828 8.828 7.924 0.904 RESID 67 (P): CA 65.218 65.218 65.314 -0.096 RESID 68 (D): N 110.757 110.757 116.638 -5.881 RESID 68 (D): CA 54.924 54.924 56.480 -1.556 RESID 68 (D): H 8.534 8.534 8.330 0.204 RESID 69 (V): N 114.622 114.622 113.690 0.932 RESID 69 (V): CA 62.228 62.228 63.960 -1.732 RESID 69 (V): H 7.165 7.165 7.194 -0.029 RESID 70 (E): N 115.759 115.759 119.863 -4.104 RESID 70 (E): CA 57.436 57.436 57.710 -0.274 RESID 70 (E): H 7.841 7.841 7.955 -0.114 RESID 71 (V): N 117.015 117.015 118.850 -1.835 RESID 71 (V): CA 60.245 60.245 61.044 -0.799 RESID 71 (V): H 7.807 7.807 7.910 -0.103 RESID 72 (D): N 131.432 131.432 128.658 2.774 RESID 72 (D): CA 55.707 55.707 55.206 0.501 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.518 -0.572 RESID 73 (G): CA 44.920 44.920 46.132 -1.212 RESID 73 (G): H 8.675 8.675 8.755 -0.080 RESID 74 (F): N 122.533 122.533 123.159 -0.626 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.674 -3.520 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.289 -0.302 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.931 -1.696 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.437 0.181 RESID 79 (W): N 124.564 124.564 124.719 -0.155 RESID 79 (W): CA 61.693 61.693 60.930 0.763 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.932 -0.321 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.136 2.140 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.095 -0.545 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.427 -1.375 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.990 2.063 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.441 -2.220 RESID 86 (K): CA 60.312 60.312 60.246 0.066 RESID 86 (K): H 8.280 8.280 8.057 0.223 RESID 87 (K): N 117.522 117.522 118.974 -1.452 RESID 87 (K): CA 58.507 58.507 59.756 -1.249 RESID 87 (K): H 8.643 8.643 8.310 0.333 RESID 88 (T): N 116.017 116.017 116.799 -0.782 RESID 88 (T): CA 66.081 66.081 66.261 -0.180 RESID 88 (T): H 7.837 7.837 8.210 -0.373 RESID 89 (A): N 123.210 123.210 122.876 0.334 RESID 89 (A): CA 54.197 54.197 54.660 -0.463 RESID 89 (A): H 7.830 7.830 7.780 0.050 RESID 90 (E): N 116.765 116.765 118.149 -1.384 RESID 90 (E): CA 57.866 57.866 58.845 -0.979 RESID 90 (E): H 7.712 7.712 7.442 0.270 RESID 91 (A): N 120.568 120.568 119.659 0.909 RESID 91 (A): CA 52.512 52.512 54.068 -1.556 RESID 91 (A): H 7.473 7.473 7.895 -0.422 RESID 92 (G): N 106.372 106.372 106.924 -0.552 RESID 92 (G): CA 45.200 45.200 44.659 0.541 RESID 92 (G): H 7.896 7.896 7.867 0.029 RESID 93 (G): N 106.355 106.355 108.802 -2.447 RESID 93 (G): CA 44.404 44.404 44.891 -0.487 RESID 93 (G): H 7.772 7.772 8.323 -0.551 RESID 94 (V): N 118.147 118.147 119.880 -1.733 RESID 94 (V): CA 61.921 61.921 60.520 1.401 RESID 94 (V): H 7.838 7.838 7.811 0.027 RESID 95 (T): N 116.905 116.905 117.205 -0.300 RESID 95 (T): CA 61.544 61.544 62.011 -0.467 RESID 95 (T): H 8.147 8.147 8.348 -0.201 RESID 96 (G): N 110.815 110.815 110.724 0.091 RESID 96 (G): CA 44.858 44.858 45.366 -0.508 RESID 96 (G): H 8.318 8.318 8.123 0.195 RESID 97 (K): N 120.781 120.781 121.864 -1.083 RESID 97 (K): CA 55.966 55.966 56.535 -0.569 RESID 97 (K): H 8.245 8.245 8.443 -0.198 RESID 98 (G): N 109.911 109.911 111.237 -1.326 RESID 98 (G): CA 45.016 45.016 45.068 -0.052 RESID 98 (G): H 8.485 8.485 8.323 0.162 RESID 99 (Q): N 119.745 119.745 117.965 1.780 RESID 99 (Q): CA 55.478 55.478 56.415 -0.937 RESID 99 (Q): H 8.291 8.291 8.650 -0.359 RESID 100 (D): N 120.767 120.767 118.877 1.890 RESID 100 (D): CA 54.258 54.258 53.404 0.854 RESID 100 (D): H 8.372 8.372 8.119 0.253 RESID 101 (G): N 108.642 108.642 108.831 -0.189 RESID 101 (G): CA 45.087 45.087 45.585 -0.498 RESID 101 (G): H 8.273 8.273 8.444 -0.171 RESID 102 (I): N 119.653 119.653 122.450 -2.797 RESID 102 (I): CA 61.114 61.114 59.851 1.263 RESID 102 (I): H 7.990 7.990 8.059 -0.069 RESID 103 (G): N 112.288 112.288 109.619 2.669 RESID 103 (G): CA 44.990 44.990 44.831 0.160 RESID 103 (G): H 8.517 8.517 8.961 -0.444 RESID 104 (S): N 115.552 115.552 114.727 0.825 RESID 104 (S): CA 58.120 58.120 57.982 0.138 RESID 104 (S): H 8.163 8.163 7.943 0.220 RESID 105 (K): N 122.601 122.601 123.179 -0.578 RESID 105 (K): CA 56.058 56.058 55.527 0.531 RESID 105 (K): H 8.337 8.337 8.266 0.071 RESID 106 (A): N 124.219 124.219 125.320 -1.101 RESID 106 (A): CA 52.213 52.213 51.556 0.657 RESID 106 (A): H 8.153 8.153 7.773 0.380 RESID 107 (E): N 119.472 119.472 121.079 -1.607 RESID 107 (E): CA 55.794 55.794 56.948 -1.154 RESID 107 (E): H 8.239 8.239 8.527 -0.288 RESID 108 (K): N 123.677 123.677 124.316 -0.639 RESID 108 (K): CA 56.383 56.383 56.617 -0.234 RESID 108 (K): H 8.605 8.605 8.514 0.091 RESID 109 (T): N 115.958 115.958 113.934 2.024 RESID 109 (T): CA 62.041 62.041 61.074 0.967 RESID 109 (T): H 8.021 8.021 8.256 -0.235 RESID 110 (L): N 127.056 127.056 128.750 -1.694 RESID 110 (L): CA 54.258 54.258 55.187 -0.929 RESID 110 (L): H 8.920 8.920 8.301 0.619 RESID 111 (G): N 106.863 106.863 108.365 -1.502 RESID 111 (G): CA 45.622 45.622 45.073 0.549 RESID 111 (G): H 8.418 8.418 8.639 -0.221 RESID 112 (D): N 115.365 115.365 118.729 -3.364 RESID 112 (D): CA 53.565 53.565 54.199 -0.634 RESID 112 (D): H 8.680 8.680 8.151 0.529 RESID 113 (F): N 115.749 115.749 118.253 -2.504 RESID 113 (F): CA 56.112 56.112 56.316 -0.205 RESID 113 (F): H 7.232 7.232 7.581 -0.349 RESID 114 (A): N 123.603 123.603 124.539 -0.936 RESID 114 (A): CA 50.537 50.537 50.344 0.192 RESID 114 (A): H 8.392 8.392 8.803 -0.411 RESID 115 (A): N 118.473 118.473 122.524 -4.051 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.537 0.079 RESID 116 (E): N 114.847 114.847 121.097 -6.250 RESID 116 (E): CA 54.311 54.311 54.907 -0.596 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.100 -0.348 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.332 -1.746 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.697 0.594 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.468 3.882 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.601 -4.607 RESID 122 (R): CA 56.532 56.532 56.381 0.151 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.224 3.770 RESID 123 (S): CA 57.611 57.611 57.908 -0.297 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.729 3.665 RESID 124 (T): CA 61.652 61.652 61.800 -0.148 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.579 -0.077 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.618 0.776 RESID 126 (K): CA 55.136 55.136 56.498 -1.362 RESID 126 (K): H 8.638 8.638 8.013 0.625 RESID 127 (G): N 111.594 111.594 107.464 4.130 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.441 -0.145 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.238 -0.075 RESID 130 (E): N 119.063 119.063 119.981 -0.918 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.747 -3.275 RESID 131 (K): CA 56.014 56.014 56.893 -0.879 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.693 -2.452 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.427 -1.216 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.044 -1.341 RESID 135 (G): CA 44.779 44.779 44.791 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.881 -2.682 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.074 -0.438 RESID 137 (V): CA 64.089 64.089 63.606 0.483 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.592 -3.122 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.751 -0.136 RESID 139 (L): CA 52.424 52.424 53.144 -0.720 RESID 139 (L): H 9.080 9.080 8.905 0.175 RESID 140 (S): N 115.766 115.766 112.671 3.095 RESID 140 (S): CA 54.504 54.504 57.213 -2.709 RESID 140 (S): H 9.278 9.278 8.735 0.543 RESID 141 (K): N 118.714 118.714 124.154 -5.440 RESID 141 (K): CA 54.680 54.680 54.163 0.517 RESID 141 (K): H 7.840 7.840 8.112 -0.272 RESID 142 (K): N 126.494 126.494 125.445 1.049 RESID 142 (K): CA 54.522 54.522 57.499 -2.977 RESID 142 (K): H 8.063 8.063 8.257 -0.194 RESID 143 (M): N 119.894 119.894 123.094 -3.200 RESID 143 (M): CA 54.675 54.675 54.138 0.537 RESID 143 (M): H 8.804 8.804 8.750 0.054 RESID 144 (V): N 122.028 122.028 121.668 0.360 RESID 144 (V): CA 61.645 61.645 61.043 0.602 RESID 144 (V): H 8.193 8.193 8.471 -0.278 RESID 145 (D): N 131.694 131.694 127.545 4.149 RESID 145 (D): CA 50.326 50.326 50.703 -0.377 RESID 145 (D): H 9.811 9.811 8.682 1.129 RESID 146 (P): HA 4.108 4.108 4.321 -0.213 RESID 146 (P): CA 64.107 64.107 64.210 -0.103 RESID 147 (E): N 115.294 115.294 116.478 -1.184 RESID 147 (E): CA 56.541 56.541 57.130 -0.589 RESID 147 (E): H 8.320 8.320 7.952 0.368 RESID 148 (K): N 117.929 117.929 119.232 -1.303 RESID 148 (K): CA 53.097 53.097 53.155 -0.058 RESID 148 (K): H 7.660 7.660 7.347 0.313 RESID 149 (P): HA 4.233 4.233 4.345 -0.112 RESID 149 (P): CA 64.886 64.886 64.464 0.422 RESID 150 (Q): N 119.531 119.531 115.004 4.527 RESID 150 (Q): CA 56.883 56.883 57.517 -0.634 RESID 150 (Q): H 9.378 9.378 8.289 1.089 RESID 151 (L): N 117.441 117.441 120.025 -2.584 RESID 151 (L): CA 54.333 54.333 55.487 -1.154 RESID 151 (L): H 7.142 7.142 7.580 -0.438 RESID 152 (G): N 103.991 103.991 105.239 -1.248 RESID 152 (G): CA 44.272 44.272 44.757 -0.485 RESID 152 (G): H 7.441 7.441 7.452 -0.011 RESID 153 (M): N 120.094 120.094 120.978 -0.884 RESID 153 (M): CA 55.456 55.456 55.943 -0.487 RESID 153 (M): H 8.224 8.224 8.265 -0.041 RESID 154 (I): N 121.419 121.419 125.368 -3.949 RESID 154 (I): CA 58.867 58.867 59.336 -0.469 RESID 154 (I): H 8.168 8.168 8.809 -0.641 RESID 155 (D): N 118.739 118.739 127.880 -9.141 RESID 155 (D): CA 55.803 55.803 54.452 1.351 RESID 155 (D): H 7.966 7.966 8.554 -0.588 RESID 156 (R): N 123.603 123.603 124.271 -0.668 RESID 156 (R): CA 54.689 54.689 55.026 -0.337 RESID 156 (R): H 7.803 7.803 8.148 -0.345 RESID 157 (W): N 122.394 122.394 125.932 -3.538 RESID 157 (W): CA 56.769 56.769 56.433 0.336 RESID 157 (W): H 8.527 8.527 8.243 0.284 RESID 158 (Y): N 114.400 114.400 114.344 0.056 RESID 158 (Y): CA 56.389 56.389 57.872 -1.483 RESID 158 (Y): H 9.752 9.752 9.096 0.656 RESID 159 (H): N 120.603 120.603 121.421 -0.818 RESID 159 (H): CA 57.330 57.330 55.417 1.913 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.624 0.583 RESID 162 (C): CA 62.166 62.166 62.297 -0.131 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.023 2.812 RESID 163 (F): CA 60.820 60.820 61.757 -0.937 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.581 -3.723 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.359 -0.124 RESID 165 (K): N 118.473 118.473 119.144 -0.671 RESID 165 (K): CA 58.727 58.727 59.529 -0.802 RESID 165 (K): H 7.511 7.511 7.903 -0.392 RESID 166 (N): N 115.649 115.649 115.708 -0.059 RESID 166 (N): CA 52.635 52.635 52.686 -0.051 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.084 -0.939 RESID 167 (R): CA 60.481 60.481 60.121 0.360 RESID 167 (R): H 7.119 7.119 7.510 -0.391 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.500 -0.397 RESID 168 (E): H 8.424 8.424 8.556 -0.132 RESID 169 (E): N 122.739 122.739 120.262 2.477 RESID 169 (E): CA 58.892 58.892 58.375 0.517 RESID 169 (E): H 8.395 8.395 8.513 -0.118 RESID 170 (L): N 115.955 115.955 116.482 -0.527 RESID 170 (L): CA 54.925 54.925 54.734 0.191 RESID 170 (L): H 7.761 7.761 7.662 0.099 RESID 171 (G): N 106.618 106.618 106.410 0.208 RESID 171 (G): CA 45.188 45.188 45.521 -0.333 RESID 171 (G): H 7.734 7.734 7.714 0.020 RESID 172 (F): N 123.738 123.738 121.309 2.429 RESID 172 (F): CA 57.734 57.734 56.070 1.664 RESID 172 (F): H 8.125 8.125 8.185 -0.060 RESID 173 (R): N 126.794 126.794 125.233 1.561 RESID 173 (R): CA 55.154 55.154 56.010 -0.856 RESID 173 (R): H 5.925 5.925 7.581 -1.656 RESID 174 (P): HA 4.175 4.175 4.506 -0.331 RESID 174 (P): CA 65.163 65.163 65.249 -0.085 RESID 175 (E): N 112.619 112.619 117.001 -4.382 RESID 175 (E): CA 56.944 56.944 56.962 -0.018 RESID 175 (E): H 8.966 8.966 8.468 0.498 RESID 176 (Y): N 122.386 122.386 119.494 2.892 RESID 176 (Y): CA 52.993 52.993 58.748 -5.755 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.505 -4.253 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.619 -1.493 RESID 178 (A): N 121.897 121.897 124.348 -2.451 RESID 178 (A): CA 53.959 53.959 55.366 -1.407 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.249 -4.886 RESID 179 (S): CA 58.892 58.892 59.831 -0.939 RESID 179 (S): H 7.450 7.450 8.223 -0.773 RESID 180 (Q): N 118.340 118.340 119.312 -0.972 RESID 180 (Q): CA 55.953 55.953 55.695 0.258 RESID 180 (Q): H 7.598 7.598 7.252 0.346 RESID 181 (L): N 119.508 119.508 121.463 -1.955 RESID 181 (L): CA 55.136 55.136 55.274 -0.138 RESID 181 (L): H 7.652 7.652 7.492 0.160 RESID 182 (K): N 128.519 128.519 124.045 4.474 RESID 182 (K): CA 58.640 58.640 57.656 0.984 RESID 182 (K): H 9.088 9.088 8.717 0.371 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.385 -0.483 RESID 183 (G): H 8.929 8.929 8.704 0.225 RESID 184 (F): N 122.827 122.827 123.309 -0.482 RESID 184 (F): CA 61.614 61.614 61.991 -0.377 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.539 -6.886 RESID 185 (S): CA 60.578 60.578 61.409 -0.831 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.441 0.257 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.086 -1.287 RESID 187 (L): CA 54.130 54.130 53.755 0.375 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.057 -1.805 RESID 188 (A): CA 51.748 51.748 52.147 -0.399 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.803 1.136 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.271 -0.690 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.770 0.826 RESID 192 (K): CA 60.087 60.087 59.711 0.377 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.691 -3.891 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.947 -0.707 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.848 -0.839 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.273 -0.354 RESID 196 (K): CA 59.454 59.454 59.611 -0.157 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.270 -2.972 RESID 197 (K): CA 58.085 58.085 59.550 -1.465 RESID 197 (K): H 7.322 7.322 7.951 -0.629 RESID 198 (Q): N 115.826 115.826 116.346 -0.520 RESID 198 (Q): CA 57.281 57.281 57.469 -0.188 RESID 198 (Q): H 7.315 7.315 7.618 -0.303 RESID 199 (L): N 117.828 117.828 121.956 -4.128 RESID 199 (L): CA 51.380 51.380 52.075 -0.695 RESID 199 (L): H 8.025 8.025 8.308 -0.283 RESID 200 (P): CA 63.527 63.527 64.602 -1.075 RESID 201 (G): N 108.409 108.409 108.103 0.306 RESID 201 (G): CA 44.297 44.297 45.734 -1.438 RESID 201 (G): H 8.370 8.370 8.500 -0.130 RESID 202 (V): N 120.044 120.044 121.793 -1.749 RESID 202 (V): CA 61.298 61.298 62.284 -0.986 RESID 202 (V): H 8.050 8.050 7.931 0.119 RESID 203 (K): N 124.891 124.891 124.299 0.592 RESID 203 (K): CA 55.636 55.636 56.034 -0.398 RESID 203 (K): H 8.350 8.350 8.427 -0.077 RESID 204 (S): N 117.895 117.895 118.394 -0.499 RESID 204 (S): CA 57.849 57.849 59.424 -1.575 RESID 204 (S): H 8.375 8.375 8.750 -0.375 RESID 205 (E): N 123.136 123.136 119.269 3.867 RESID 205 (E): CA 56.237 56.237 55.711 0.527 RESID 205 (E): H 8.516 8.516 7.701 0.815 RESID 206 (G): N 109.546 109.546 108.760 0.786 RESID 206 (G): CA 44.867 44.867 44.990 -0.123 RESID 206 (G): H 8.378 8.378 8.424 -0.046 RESID 207 (K): N 120.795 120.795 119.892 0.903 RESID 207 (K): CA 55.675 55.675 55.946 -0.271 RESID 207 (K): H 8.120 8.120 8.348 -0.228 RESID 208 (R): N 122.719 122.719 122.181 0.538 RESID 208 (R): CA 55.610 55.610 56.563 -0.953 RESID 208 (R): H 8.403 8.403 8.029 0.374 RESID 209 (K): N 122.771 122.771 121.016 1.755 RESID 209 (K): CA 56.294 56.294 56.282 0.012 RESID 209 (K): H 8.344 8.344 8.527 -0.183 RESID 210 (G): N 110.488 110.488 112.982 -2.494 RESID 210 (G): CA 45.060 45.060 44.352 0.708 RESID 210 (G): H 8.587 8.587 8.186 0.401 RESID 211 (D): N 120.011 120.011 119.717 0.294 RESID 211 (D): CA 53.933 53.933 55.369 -1.436 RESID 211 (D): H 8.192 8.192 8.592 -0.400 RESID 212 (E): N 120.328 120.328 117.542 2.786 RESID 212 (E): CA 56.435 56.435 57.518 -1.083 RESID 212 (E): H 8.386 8.386 8.668 -0.282 RESID 213 (V): N 119.504 119.504 114.051 5.453 RESID 213 (V): CA 61.539 61.539 60.533 1.006 RESID 213 (V): H 8.070 8.070 7.617 0.453 N HA C CA CB H RESID 4 (S): 1.160 ----- ----- 0.360 ----- 0.492 RESID 5 (S): -3.627 ----- ----- -0.756 ----- -0.214 RESID 6 (D): -2.653 ----- ----- -0.255 ----- -0.363 RESID 7 (K): 0.664 ----- ----- -0.885 ----- 0.283 RESID 8 (L): 0.435 ----- ----- 0.247 ----- 0.020 RESID 9 (Y): -5.450 ----- ----- -2.143 ----- -0.741 RESID 10 (R): 0.277 ----- ----- -0.669 ----- -0.530 RESID 11 (V): -1.873 ----- ----- -1.553 ----- 0.104 RESID 12 (E): -4.965 ----- ----- -0.520 ----- 0.021 RESID 13 (Y): -1.904 ----- ----- -0.631 ----- -0.564 RESID 14 (A): -1.775 ----- ----- 0.870 ----- 0.644 RESID 15 (K): -1.798 ----- ----- -0.483 ----- -1.951 RESID 16 (S): 3.781 ----- ----- 0.036 ----- 0.311 RESID 17 (G): 2.277 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.666 ----- ----- -0.100 ----- 0.891 RESID 19 (A): 0.963 ----- ----- -0.505 ----- 0.705 RESID 20 (S): -1.289 ----- ----- 0.072 ----- 0.289 RESID 21 (C): 0.048 ----- ----- -1.767 ----- -0.674 RESID 22 (K): -1.025 ----- ----- -1.721 ----- 0.403 RESID 23 (K): 2.078 ----- ----- -0.986 ----- 1.077 RESID 24 (C): 0.093 ----- ----- 0.930 ----- 0.018 RESID 25 (S): 2.142 ----- ----- 0.821 ----- -0.183 RESID 26 (E): -1.874 ----- ----- -1.633 ----- 0.694 RESID 27 (S): 0.546 ----- ----- 0.045 ----- 0.058 RESID 28 (I): 3.041 ----- ----- -0.493 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.400 ----- ----- RESID 30 (K): 1.655 ----- ----- -0.184 ----- 0.422 RESID 31 (D): 0.011 ----- ----- 1.104 ----- 0.217 RESID 32 (S): 1.056 ----- ----- 0.064 ----- 0.135 RESID 33 (L): -2.447 ----- ----- 0.372 ----- 0.097 RESID 34 (R): 0.124 ----- ----- -0.591 ----- 0.482 RESID 35 (M): -0.739 ----- ----- -1.386 ----- -0.135 RESID 36 (A): 1.411 ----- ----- -0.766 ----- 0.617 RESID 37 (I): -6.367 ----- ----- 0.195 ----- -0.224 RESID 38 (M): -4.019 ----- ----- -4.369 ----- -0.146 RESID 39 (V): 3.623 ----- ----- -0.157 ----- 0.490 RESID 40 (Q): -0.951 ----- ----- -0.794 ----- -0.227 RESID 42 (P): ----- ----- ----- -1.060 ----- ----- RESID 43 (M): -2.052 ----- ----- -0.588 ----- 0.164 RESID 44 (F): 0.949 ----- ----- -0.820 ----- -0.020 RESID 45 (D): -4.103 ----- ----- -2.406 ----- -0.253 RESID 46 (G): 0.236 ----- ----- -0.487 ----- -0.571 RESID 47 (K): -4.276 ----- ----- -0.817 ----- -0.220 RESID 48 (V): -9.015 ----- ----- -2.922 ----- 0.192 RESID 49 (P): ----- ----- ----- 0.188 ----- ----- RESID 50 (H): 1.229 ----- ----- -1.210 ----- 1.062 RESID 51 (W): -2.971 ----- ----- 0.312 ----- 0.581 RESID 52 (Y): -1.492 ----- ----- -1.327 ----- 0.114 RESID 53 (H): -1.945 ----- ----- 1.454 ----- 0.416 RESID 54 (F): -1.278 ----- ----- 0.977 ----- 0.207 RESID 55 (S): -5.985 ----- ----- -0.465 ----- 0.518 RESID 56 (C): -1.840 ----- ----- 0.521 ----- -1.289 RESID 57 (F): -3.930 ----- ----- -0.745 ----- -0.126 RESID 58 (W): 0.338 ----- ----- -1.448 ----- -1.080 RESID 59 (K): -1.436 ----- ----- -1.540 ----- -0.082 RESID 60 (V): -3.312 ----- ----- 0.219 ----- -0.282 RESID 61 (G): -1.138 ----- ----- 0.711 ----- 0.141 RESID 62 (H): -2.020 ----- ----- -0.526 ----- 0.324 RESID 63 (S): -1.919 ----- ----- -0.777 ----- -0.208 RESID 64 (I): 3.554 ----- ----- -0.419 ----- 0.012 RESID 65 (R): -1.003 ----- ----- -0.313 ----- 0.152 RESID 66 (H): -0.944 ----- ----- -0.769 ----- 0.904 RESID 67 (P): ----- ----- ----- -0.096 ----- ----- RESID 68 (D): -5.881 ----- ----- -1.556 ----- 0.204 RESID 69 (V): 0.932 ----- ----- -1.732 ----- -0.029 RESID 70 (E): -4.104 ----- ----- -0.274 ----- -0.114 RESID 71 (V): -1.835 ----- ----- -0.799 ----- -0.103 RESID 72 (D): 2.774 ----- ----- 0.501 ----- 0.069 RESID 73 (G): -0.572 ----- ----- -1.212 ----- -0.080 RESID 74 (F): -0.626 ----- ----- 0.484 ----- -0.054 RESID 75 (S): -3.520 ----- ----- -0.482 ----- -0.154 RESID 76 (E): -1.132 ----- ----- -0.302 ----- -0.127 RESID 77 (L): -1.696 ----- ----- -0.928 ----- -0.228 RESID 78 (R): -0.738 ----- ----- 0.362 ----- 0.181 RESID 79 (W): -0.155 ----- ----- 0.763 ----- 0.048 RESID 80 (D): -0.344 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.964 ----- ----- -0.321 ----- -0.488 RESID 82 (Q): 2.140 ----- ----- 0.445 ----- 0.366 RESID 83 (Q): -3.896 ----- ----- -0.545 ----- -0.089 RESID 84 (K): -1.375 ----- ----- -0.718 ----- -0.547 RESID 85 (V): 2.063 ----- ----- -0.600 ----- 0.290 RESID 86 (K): -2.220 ----- ----- 0.066 ----- 0.223 RESID 87 (K): -1.452 ----- ----- -1.249 ----- 0.333 RESID 88 (T): -0.782 ----- ----- -0.180 ----- -0.373 RESID 89 (A): 0.334 ----- ----- -0.463 ----- 0.050 RESID 90 (E): -1.384 ----- ----- -0.979 ----- 0.270 RESID 91 (A): 0.909 ----- ----- -1.556 ----- -0.422 RESID 92 (G): -0.552 ----- ----- 0.541 ----- 0.029 RESID 93 (G): -2.447 ----- ----- -0.487 ----- -0.551 RESID 94 (V): -1.733 ----- ----- 1.401 ----- 0.027 RESID 95 (T): -0.300 ----- ----- -0.467 ----- -0.201 RESID 96 (G): 0.091 ----- ----- -0.508 ----- 0.195 RESID 97 (K): -1.083 ----- ----- -0.569 ----- -0.198 RESID 98 (G): -1.326 ----- ----- -0.052 ----- 0.162 RESID 99 (Q): 1.780 ----- ----- -0.937 ----- -0.359 RESID 100 (D): 1.890 ----- ----- 0.854 ----- 0.253 RESID 101 (G): -0.189 ----- ----- -0.498 ----- -0.171 RESID 102 (I): -2.797 ----- ----- 1.263 ----- -0.069 RESID 103 (G): 2.669 ----- ----- 0.160 ----- -0.444 RESID 104 (S): 0.825 ----- ----- 0.138 ----- 0.220 RESID 105 (K): -0.578 ----- ----- 0.531 ----- 0.071 RESID 106 (A): -1.101 ----- ----- 0.657 ----- 0.380 RESID 107 (E): -1.607 ----- ----- -1.154 ----- -0.288 RESID 108 (K): -0.639 ----- ----- -0.234 ----- 0.091 RESID 109 (T): 2.024 ----- ----- 0.967 ----- -0.235 RESID 110 (L): -1.694 ----- ----- -0.929 ----- 0.619 RESID 111 (G): -1.502 ----- ----- 0.549 ----- -0.221 RESID 112 (D): -3.364 ----- ----- -0.634 ----- 0.529 RESID 113 (F): -2.504 ----- ----- -0.205 ----- -0.349 RESID 114 (A): -0.936 ----- ----- 0.192 ----- -0.411 RESID 115 (A): -4.051 ----- ----- -0.554 ----- 0.079 RESID 116 (E): -6.250 ----- ----- -0.596 ----- 0.348 RESID 117 (Y): -2.844 ----- ----- -0.348 ----- -0.509 RESID 118 (A): -1.746 ----- ----- 0.584 ----- 0.594 RESID 119 (K): -2.289 ----- ----- -0.505 ----- -1.987 RESID 120 (S): 3.882 ----- ----- -0.287 ----- 0.167 RESID 122 (R): -4.607 ----- ----- 0.151 ----- 1.114 RESID 123 (S): 3.770 ----- ----- -0.297 ----- 1.756 RESID 124 (T): 3.665 ----- ----- -0.148 ----- 0.790 RESID 125 (C): -0.077 ----- ----- -1.399 ----- -0.226 RESID 126 (K): 0.776 ----- ----- -1.362 ----- 0.625 RESID 127 (G): 4.130 ----- ----- -0.485 ----- 1.496 RESID 128 (C): 2.057 ----- ----- 0.770 ----- 0.411 RESID 129 (M): -0.145 ----- ----- -0.110 ----- -0.075 RESID 130 (E): -0.918 ----- ----- -1.165 ----- 0.827 RESID 131 (K): -3.275 ----- ----- -0.879 ----- 0.011 RESID 132 (I): -2.452 ----- ----- -0.525 ----- 0.151 RESID 133 (E): 1.750 ----- ----- 1.081 ----- 0.159 RESID 134 (K): -1.216 ----- ----- -0.133 ----- -0.324 RESID 135 (G): -1.341 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.682 ----- ----- -1.711 ----- -0.192 RESID 137 (V): -0.438 ----- ----- 0.483 ----- 0.124 RESID 138 (R): -3.122 ----- ----- -0.989 ----- 0.376 RESID 139 (L): -0.136 ----- ----- -0.720 ----- 0.175 RESID 140 (S): 3.095 ----- ----- -2.709 ----- 0.543 RESID 141 (K): -5.440 ----- ----- 0.517 ----- -0.272 RESID 142 (K): 1.049 ----- ----- -2.977 ----- -0.194 RESID 143 (M): -3.200 ----- ----- 0.537 ----- 0.054 RESID 144 (V): 0.360 ----- ----- 0.602 ----- -0.278 RESID 145 (D): 4.149 ----- ----- -0.377 ----- 1.129 RESID 146 (P): ----- -0.213 ----- -0.103 ----- ----- RESID 147 (E): -1.184 ----- ----- -0.589 ----- 0.368 RESID 148 (K): -1.303 ----- ----- -0.058 ----- 0.313 RESID 149 (P): ----- -0.112 ----- 0.422 ----- ----- RESID 150 (Q): 4.527 ----- ----- -0.634 ----- 1.089 RESID 151 (L): -2.584 ----- ----- -1.154 ----- -0.438 RESID 152 (G): -1.248 ----- ----- -0.485 ----- -0.011 RESID 153 (M): -0.884 ----- ----- -0.487 ----- -0.041 RESID 154 (I): -3.949 ----- ----- -0.469 ----- -0.641 RESID 155 (D): -9.141 ----- ----- 1.351 ----- -0.588 RESID 156 (R): -0.668 ----- ----- -0.337 ----- -0.345 RESID 157 (W): -3.538 ----- ----- 0.336 ----- 0.284 RESID 158 (Y): 0.056 ----- ----- -1.483 ----- 0.656 RESID 159 (H): -0.818 ----- ----- 1.913 ----- 1.264 RESID 160 (P): ----- -0.102 ----- 1.411 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.619 ----- 0.593 RESID 162 (C): 0.583 ----- ----- -0.131 ----- -1.031 RESID 163 (F): 2.812 ----- ----- -0.937 ----- 0.021 RESID 164 (V): -3.723 ----- ----- 0.068 ----- -0.124 RESID 165 (K): -0.671 ----- ----- -0.802 ----- -0.392 RESID 166 (N): -0.059 ----- ----- -0.051 ----- -0.248 RESID 167 (R): -0.939 ----- ----- 0.360 ----- -0.391 RESID 168 (E): -1.013 ----- ----- -0.397 ----- -0.132 RESID 169 (E): 2.477 ----- ----- 0.517 ----- -0.118 RESID 170 (L): -0.527 ----- ----- 0.191 ----- 0.099 RESID 171 (G): 0.208 ----- ----- -0.333 ----- 0.020 RESID 172 (F): 2.429 ----- ----- 1.664 ----- -0.060 RESID 173 (R): 1.561 ----- ----- -0.856 ----- -1.656 RESID 174 (P): ----- -0.331 ----- -0.085 ----- ----- RESID 175 (E): -4.382 ----- ----- -0.018 ----- 0.498 RESID 176 (Y): 2.892 ----- ----- -5.755 ----- 0.446 RESID 177 (S): -4.253 ----- ----- -0.637 ----- -1.493 RESID 178 (A): -2.451 ----- ----- -1.407 ----- -0.093 RESID 179 (S): -4.886 ----- ----- -0.939 ----- -0.773 RESID 180 (Q): -0.972 ----- ----- 0.258 ----- 0.346 RESID 181 (L): -1.955 ----- ----- -0.138 ----- 0.160 RESID 182 (K): 4.474 ----- ----- 0.984 ----- 0.371 RESID 183 (G): -0.998 ----- ----- -0.483 ----- 0.225 RESID 184 (F): -0.482 ----- ----- -0.377 ----- -0.018 RESID 185 (S): -6.886 ----- ----- -0.831 ----- -0.444 RESID 186 (L): -1.148 ----- ----- 0.257 ----- 0.014 RESID 187 (L): -1.287 ----- ----- 0.375 ----- -0.150 RESID 188 (A): -1.805 ----- ----- -0.399 ----- 0.347 RESID 189 (T): 1.136 ----- ----- -0.269 ----- 0.315 RESID 190 (E): -1.771 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.690 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.826 ----- ----- 0.377 ----- 0.342 RESID 193 (E): -3.891 ----- ----- -0.863 ----- 0.075 RESID 194 (A): -0.707 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.839 ----- ----- -0.589 ----- 0.359 RESID 196 (K): -0.354 ----- ----- -0.157 ----- 0.258 RESID 197 (K): -2.972 ----- ----- -1.465 ----- -0.629 RESID 198 (Q): -0.520 ----- ----- -0.188 ----- -0.303 RESID 199 (L): -4.128 ----- ----- -0.695 ----- -0.283 RESID 200 (P): ----- ----- ----- -1.075 ----- ----- RESID 201 (G): 0.306 ----- ----- -1.438 ----- -0.130 RESID 202 (V): -1.749 ----- ----- -0.986 ----- 0.119 RESID 203 (K): 0.592 ----- ----- -0.398 ----- -0.077 RESID 204 (S): -0.499 ----- ----- -1.575 ----- -0.375 RESID 205 (E): 3.867 ----- ----- 0.527 ----- 0.815 RESID 206 (G): 0.786 ----- ----- -0.123 ----- -0.046 RESID 207 (K): 0.903 ----- ----- -0.271 ----- -0.228 RESID 208 (R): 0.538 ----- ----- -0.953 ----- 0.374 RESID 209 (K): 1.755 ----- ----- 0.012 ----- -0.183 RESID 210 (G): -2.494 ----- ----- 0.708 ----- 0.401 RESID 211 (D): 0.294 ----- ----- -1.436 ----- -0.400 RESID 212 (E): 2.786 ----- ----- -1.083 ----- -0.282 RESID 213 (V): 5.453 ----- ----- 1.006 ----- 0.453 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 199 Average Difference: 0.860 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 4 Average Difference: 0.189 +/- 0.107 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: 1.012 ppm Count: 209 Average Difference: 0.385 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 199 Average Difference: -0.036 +/- 0.521 ppm ############################################################################ For conformer 66: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.456 -1.407 RESID 4 (S): N 117.200 117.200 115.167 2.033 RESID 4 (S): CA 58.033 58.033 58.721 -0.688 RESID 4 (S): H 8.517 8.517 8.103 0.414 RESID 5 (S): N 117.200 117.200 116.956 0.244 RESID 5 (S): CA 57.862 57.862 57.697 0.165 RESID 5 (S): H 8.360 8.360 8.236 0.124 RESID 6 (D): N 122.367 122.367 120.145 2.222 RESID 6 (D): CA 53.834 53.834 53.328 0.506 RESID 6 (D): H 8.319 8.319 8.553 -0.234 RESID 7 (K): N 120.499 120.499 120.182 0.317 RESID 7 (K): CA 55.812 55.812 57.074 -1.262 RESID 7 (K): H 8.147 8.147 7.676 0.471 RESID 8 (L): N 123.053 123.053 121.904 1.149 RESID 8 (L): CA 55.461 55.461 55.455 0.006 RESID 8 (L): H 8.763 8.763 8.702 0.061 RESID 9 (Y): N 110.539 110.539 115.914 -5.375 RESID 9 (Y): CA 53.925 53.925 56.201 -2.276 RESID 9 (Y): H 6.704 6.704 7.422 -0.718 RESID 10 (R): N 120.781 120.781 120.517 0.264 RESID 10 (R): CA 54.084 54.084 54.756 -0.672 RESID 10 (R): H 8.290 8.290 8.826 -0.536 RESID 11 (V): N 122.794 122.794 124.661 -1.867 RESID 11 (V): CA 58.094 58.094 59.647 -1.552 RESID 11 (V): H 8.878 8.878 8.781 0.097 RESID 12 (E): N 119.267 119.267 124.223 -4.956 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.375 0.020 RESID 13 (Y): N 118.383 118.383 120.284 -1.901 RESID 13 (Y): CA 56.812 56.812 57.441 -0.629 RESID 13 (Y): H 7.798 7.798 8.363 -0.565 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.670 -0.484 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.012 3.782 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.021 0.109 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.276 -0.096 RESID 18 (R): H 8.473 8.473 7.579 0.894 RESID 19 (A): N 123.894 123.894 122.936 0.958 RESID 19 (A): CA 51.704 51.704 52.217 -0.513 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.964 -1.272 RESID 20 (S): CA 56.681 56.681 56.604 0.077 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.202 0.071 RESID 21 (C): CA 57.694 57.694 59.463 -1.769 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.055 -0.868 RESID 22 (K): CA 55.880 55.880 57.445 -1.565 RESID 22 (K): H 8.556 8.556 8.179 0.377 RESID 23 (K): N 121.212 121.212 119.123 2.089 RESID 23 (K): CA 57.076 57.076 58.051 -0.975 RESID 23 (K): H 8.954 8.954 7.875 1.079 RESID 24 (C): N 116.990 116.990 116.900 0.090 RESID 24 (C): CA 58.788 58.788 57.857 0.931 RESID 24 (C): H 8.159 8.159 8.139 0.020 RESID 25 (S): N 116.069 116.069 113.927 2.142 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.260 -0.181 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.772 -1.636 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.778 0.542 RESID 27 (S): CA 58.834 58.834 58.787 0.047 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.550 3.045 RESID 28 (I): CA 58.173 58.173 58.670 -0.497 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.175 0.404 RESID 30 (K): N 125.063 125.063 123.403 1.660 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.690 1.056 RESID 32 (S): CA 58.427 58.427 58.360 0.067 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.541 -2.444 RESID 33 (L): CA 55.794 55.794 55.419 0.375 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.468 0.120 RESID 34 (R): CA 53.495 53.495 54.086 -0.591 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.335 -0.728 RESID 35 (M): CA 53.003 53.003 54.398 -1.395 RESID 35 (M): H 8.521 8.521 8.662 -0.141 RESID 36 (A): N 123.494 123.494 122.095 1.399 RESID 36 (A): CA 49.299 49.299 50.078 -0.779 RESID 36 (A): H 9.440 9.440 8.832 0.608 RESID 37 (I): N 116.136 116.136 122.035 -5.899 RESID 37 (I): CA 59.805 59.805 59.606 0.199 RESID 37 (I): H 7.849 7.849 8.048 -0.199 RESID 38 (M): N 125.094 125.094 129.007 -3.913 RESID 38 (M): CA 52.292 52.292 55.452 -3.160 RESID 38 (M): H 8.242 8.242 8.391 -0.149 RESID 39 (V): N 121.400 121.400 115.706 5.694 RESID 39 (V): CA 59.383 59.383 59.806 -0.423 RESID 39 (V): H 8.523 8.523 8.172 0.351 RESID 40 (Q): N 123.935 123.935 124.794 -0.859 RESID 40 (Q): CA 55.578 55.578 55.661 -0.083 RESID 40 (Q): H 8.402 8.402 8.601 -0.199 RESID 42 (P): CA 62.881 62.881 64.991 -2.110 RESID 43 (M): N 116.094 116.094 116.074 0.020 RESID 43 (M): CA 55.596 55.596 55.780 -0.184 RESID 43 (M): H 8.014 8.014 7.812 0.202 RESID 44 (F): N 115.285 115.285 113.439 1.846 RESID 44 (F): CA 54.826 54.826 55.576 -0.750 RESID 44 (F): H 7.038 7.038 7.018 0.020 RESID 45 (D): N 118.794 118.794 122.584 -3.790 RESID 45 (D): CA 53.162 53.162 55.184 -2.022 RESID 45 (D): H 8.373 8.373 8.593 -0.220 RESID 46 (G): N 110.990 110.990 110.675 0.315 RESID 46 (G): CA 44.234 44.234 44.889 -0.654 RESID 46 (G): H 7.382 7.382 8.057 -0.675 RESID 47 (K): N 116.894 116.894 121.788 -4.894 RESID 47 (K): CA 54.030 54.030 55.374 -1.344 RESID 47 (K): H 8.049 8.049 8.324 -0.275 RESID 48 (V): N 116.436 116.436 124.644 -8.208 RESID 48 (V): CA 56.703 56.703 59.267 -2.564 RESID 48 (V): H 8.920 8.920 8.654 0.266 RESID 49 (P): CA 61.596 61.596 61.380 0.216 RESID 50 (H): N 124.294 124.294 123.064 1.230 RESID 50 (H): CA 53.907 53.907 55.067 -1.160 RESID 50 (H): H 8.678 8.678 7.587 1.091 RESID 51 (W): N 121.479 121.479 124.442 -2.963 RESID 51 (W): CA 57.129 57.129 56.822 0.307 RESID 51 (W): H 8.756 8.756 8.175 0.581 RESID 52 (Y): N 114.163 114.163 115.661 -1.498 RESID 52 (Y): CA 56.066 56.066 57.395 -1.329 RESID 52 (Y): H 9.313 9.313 9.204 0.109 RESID 53 (H): N 118.763 118.763 120.704 -1.941 RESID 53 (H): CA 59.604 59.604 58.155 1.449 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.312 -1.274 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.651 0.519 RESID 56 (C): N 119.739 119.739 121.580 -1.841 RESID 56 (C): CA 62.790 62.790 62.266 0.524 RESID 56 (C): H 7.016 7.016 8.304 -1.288 RESID 57 (F): N 117.761 117.761 121.664 -3.903 RESID 57 (F): CA 60.929 60.929 61.646 -0.717 RESID 57 (F): H 8.017 8.017 8.138 -0.121 RESID 58 (W): N 114.702 114.702 114.317 0.385 RESID 58 (W): CA 56.453 56.453 57.884 -1.431 RESID 58 (W): H 6.496 6.496 7.566 -1.070 RESID 59 (K): N 117.393 117.393 118.560 -1.167 RESID 59 (K): CA 56.514 56.514 58.054 -1.540 RESID 59 (K): H 7.539 7.539 7.667 -0.128 RESID 60 (V): N 114.682 114.682 117.721 -3.039 RESID 60 (V): CA 62.105 62.105 62.552 -0.447 RESID 60 (V): H 7.072 7.072 7.358 -0.286 RESID 61 (G): N 105.827 105.827 107.024 -1.197 RESID 61 (G): CA 45.394 45.394 44.605 0.789 RESID 61 (G): H 7.428 7.428 7.321 0.107 RESID 62 (H): N 119.294 119.294 121.588 -2.294 RESID 62 (H): CA 55.540 55.540 55.756 -0.216 RESID 62 (H): H 7.560 7.560 7.192 0.368 RESID 63 (S): N 116.800 116.800 118.489 -1.689 RESID 63 (S): CA 57.052 57.052 57.950 -0.898 RESID 63 (S): H 8.374 8.374 8.647 -0.273 RESID 64 (I): N 125.724 125.724 122.217 3.507 RESID 64 (I): CA 60.192 60.192 61.367 -1.175 RESID 64 (I): H 8.765 8.765 8.693 0.072 RESID 65 (R): N 126.352 126.352 126.901 -0.549 RESID 65 (R): CA 56.787 56.787 56.146 0.641 RESID 65 (R): H 8.989 8.989 8.797 0.192 RESID 66 (H): N 115.852 115.852 117.308 -1.456 RESID 66 (H): CA 51.801 51.801 52.917 -1.116 RESID 66 (H): H 8.828 8.828 7.849 0.979 RESID 67 (P): CA 65.218 65.218 65.316 -0.098 RESID 68 (D): N 110.757 110.757 116.367 -5.610 RESID 68 (D): CA 54.924 54.924 56.332 -1.408 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.426 1.196 RESID 69 (V): CA 62.228 62.228 63.256 -1.028 RESID 69 (V): H 7.165 7.165 7.212 -0.047 RESID 70 (E): N 115.759 115.759 118.405 -2.646 RESID 70 (E): CA 57.436 57.436 57.496 -0.060 RESID 70 (E): H 7.841 7.841 7.824 0.017 RESID 71 (V): N 117.015 117.015 118.902 -1.887 RESID 71 (V): CA 60.245 60.245 61.046 -0.801 RESID 71 (V): H 7.807 7.807 7.906 -0.099 RESID 72 (D): N 131.432 131.432 128.662 2.770 RESID 72 (D): CA 55.707 55.707 55.210 0.497 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.512 -0.566 RESID 73 (G): CA 44.920 44.920 46.135 -1.215 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.712 0.481 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.688 -3.534 RESID 75 (S): CA 60.174 60.174 60.661 -0.487 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.930 -1.695 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.650 0.364 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.720 -0.156 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.687 -0.962 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.139 2.137 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.648 -3.905 RESID 83 (Q): CA 57.550 57.550 58.102 -0.552 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.419 -1.367 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.467 -2.246 RESID 86 (K): CA 60.312 60.312 60.245 0.067 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.014 -1.492 RESID 87 (K): CA 58.507 58.507 59.664 -1.157 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 115.709 0.308 RESID 88 (T): CA 66.081 66.081 65.718 0.363 RESID 88 (T): H 7.837 7.837 8.113 -0.276 RESID 89 (A): N 123.210 123.210 121.625 1.585 RESID 89 (A): CA 54.197 54.197 54.380 -0.184 RESID 89 (A): H 7.830 7.830 7.611 0.219 RESID 90 (E): N 116.765 116.765 118.246 -1.481 RESID 90 (E): CA 57.866 57.866 58.040 -0.174 RESID 90 (E): H 7.712 7.712 7.442 0.270 RESID 91 (A): N 120.568 120.568 121.844 -1.276 RESID 91 (A): CA 52.512 52.512 52.361 0.151 RESID 91 (A): H 7.473 7.473 7.780 -0.307 RESID 92 (G): N 106.372 106.372 110.900 -4.528 RESID 92 (G): CA 45.200 45.200 46.154 -0.954 RESID 92 (G): H 7.896 7.896 7.924 -0.028 RESID 93 (G): N 106.355 106.355 107.702 -1.347 RESID 93 (G): CA 44.404 44.404 44.100 0.304 RESID 93 (G): H 7.772 7.772 7.915 -0.143 RESID 94 (V): N 118.147 118.147 120.632 -2.485 RESID 94 (V): CA 61.921 61.921 61.383 0.538 RESID 94 (V): H 7.838 7.838 8.329 -0.491 RESID 95 (T): N 116.905 116.905 117.313 -0.408 RESID 95 (T): CA 61.544 61.544 62.258 -0.714 RESID 95 (T): H 8.147 8.147 7.872 0.275 RESID 96 (G): N 110.815 110.815 112.369 -1.554 RESID 96 (G): CA 44.858 44.858 44.926 -0.068 RESID 96 (G): H 8.318 8.318 8.241 0.077 RESID 97 (K): N 120.781 120.781 120.023 0.758 RESID 97 (K): CA 55.966 55.966 55.750 0.216 RESID 97 (K): H 8.245 8.245 8.403 -0.158 RESID 98 (G): N 109.911 109.911 108.034 1.877 RESID 98 (G): CA 45.016 45.016 44.497 0.519 RESID 98 (G): H 8.485 8.485 7.830 0.655 RESID 99 (Q): N 119.745 119.745 121.075 -1.330 RESID 99 (Q): CA 55.478 55.478 56.681 -1.203 RESID 99 (Q): H 8.291 8.291 8.489 -0.198 RESID 100 (D): N 120.767 120.767 122.197 -1.430 RESID 100 (D): CA 54.258 54.258 54.430 -0.172 RESID 100 (D): H 8.372 8.372 8.731 -0.359 RESID 101 (G): N 108.642 108.642 109.204 -0.562 RESID 101 (G): CA 45.087 45.087 45.673 -0.586 RESID 101 (G): H 8.273 8.273 8.495 -0.222 RESID 102 (I): N 119.653 119.653 118.894 0.759 RESID 102 (I): CA 61.114 61.114 60.312 0.802 RESID 102 (I): H 7.990 7.990 7.763 0.227 RESID 103 (G): N 112.288 112.288 110.125 2.163 RESID 103 (G): CA 44.990 44.990 44.972 0.018 RESID 103 (G): H 8.517 8.517 8.305 0.212 RESID 104 (S): N 115.552 115.552 114.124 1.428 RESID 104 (S): CA 58.120 58.120 57.194 0.926 RESID 104 (S): H 8.163 8.163 7.868 0.295 RESID 105 (K): N 122.601 122.601 121.309 1.292 RESID 105 (K): CA 56.058 56.058 56.915 -0.857 RESID 105 (K): H 8.337 8.337 8.532 -0.195 RESID 106 (A): N 124.219 124.219 125.455 -1.236 RESID 106 (A): CA 52.213 52.213 52.632 -0.419 RESID 106 (A): H 8.153 8.153 8.585 -0.432 RESID 107 (E): N 119.472 119.472 119.961 -0.489 RESID 107 (E): CA 55.794 55.794 55.146 0.648 RESID 107 (E): H 8.239 8.239 8.102 0.137 RESID 108 (K): N 123.677 123.677 122.323 1.354 RESID 108 (K): CA 56.383 56.383 55.514 0.869 RESID 108 (K): H 8.605 8.605 8.536 0.069 RESID 109 (T): N 115.958 115.958 111.928 4.030 RESID 109 (T): CA 62.041 62.041 62.541 -0.500 RESID 109 (T): H 8.021 8.021 7.305 0.716 RESID 110 (L): N 127.056 127.056 126.336 0.720 RESID 110 (L): CA 54.258 54.258 55.218 -0.960 RESID 110 (L): H 8.920 8.920 8.375 0.545 RESID 111 (G): N 106.863 106.863 108.763 -1.900 RESID 111 (G): CA 45.622 45.622 45.276 0.346 RESID 111 (G): H 8.418 8.418 8.538 -0.120 RESID 112 (D): N 115.365 115.365 118.406 -3.041 RESID 112 (D): CA 53.565 53.565 54.131 -0.566 RESID 112 (D): H 8.680 8.680 8.207 0.473 RESID 113 (F): N 115.749 115.749 117.734 -1.985 RESID 113 (F): CA 56.112 56.112 56.271 -0.159 RESID 113 (F): H 7.232 7.232 7.581 -0.349 RESID 114 (A): N 123.603 123.603 124.557 -0.954 RESID 114 (A): CA 50.537 50.537 50.360 0.177 RESID 114 (A): H 8.392 8.392 8.796 -0.404 RESID 115 (A): N 118.473 118.473 122.521 -4.048 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.106 -6.259 RESID 116 (E): CA 54.311 54.311 54.900 -0.589 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.136 -2.837 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.429 -0.508 RESID 118 (A): N 124.586 124.586 126.341 -1.755 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.142 -2.290 RESID 119 (K): CA 58.120 58.120 58.627 -0.506 RESID 119 (K): H 6.659 6.659 8.645 -1.986 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.282 -0.285 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.599 -4.605 RESID 122 (R): CA 56.532 56.532 56.385 0.147 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.729 3.665 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.565 -0.063 RESID 125 (C): CA 57.197 57.197 58.594 -1.397 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.610 0.784 RESID 126 (K): CA 55.136 55.136 56.486 -1.350 RESID 126 (K): H 8.638 8.638 8.011 0.627 RESID 127 (G): N 111.594 111.594 107.462 4.132 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.432 -0.136 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.988 -0.925 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.754 -3.282 RESID 131 (K): CA 56.014 56.014 56.902 -0.888 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.700 -2.459 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.185 1.745 RESID 133 (E): CA 56.198 56.198 55.123 1.075 RESID 133 (E): H 8.721 8.721 8.560 0.161 RESID 134 (K): N 122.211 122.211 123.435 -1.224 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.041 -1.338 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.881 -2.682 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.070 -0.434 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.577 -3.107 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.548 0.375 RESID 139 (L): N 121.615 121.615 121.755 -0.140 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.902 0.178 RESID 140 (S): N 115.766 115.766 112.651 3.115 RESID 140 (S): CA 54.504 54.504 57.190 -2.686 RESID 140 (S): H 9.278 9.278 8.726 0.552 RESID 141 (K): N 118.714 118.714 124.491 -5.777 RESID 141 (K): CA 54.680 54.680 54.189 0.491 RESID 141 (K): H 7.840 7.840 8.107 -0.267 RESID 142 (K): N 126.494 126.494 124.898 1.596 RESID 142 (K): CA 54.522 54.522 57.273 -2.751 RESID 142 (K): H 8.063 8.063 8.262 -0.199 RESID 143 (M): N 119.894 119.894 122.577 -2.683 RESID 143 (M): CA 54.675 54.675 54.719 -0.044 RESID 143 (M): H 8.804 8.804 8.683 0.121 RESID 144 (V): N 122.028 122.028 123.512 -1.484 RESID 144 (V): CA 61.645 61.645 61.012 0.633 RESID 144 (V): H 8.193 8.193 8.356 -0.163 RESID 145 (D): N 131.694 131.694 127.775 3.919 RESID 145 (D): CA 50.326 50.326 51.276 -0.951 RESID 145 (D): H 9.811 9.811 8.556 1.255 RESID 146 (P): HA 4.108 4.108 4.263 -0.155 RESID 146 (P): CA 64.107 64.107 64.291 -0.184 RESID 147 (E): N 115.294 115.294 117.437 -2.143 RESID 147 (E): CA 56.541 56.541 57.101 -0.560 RESID 147 (E): H 8.320 8.320 8.500 -0.180 RESID 148 (K): N 117.929 117.929 119.413 -1.484 RESID 148 (K): CA 53.097 53.097 53.562 -0.465 RESID 148 (K): H 7.660 7.660 7.327 0.333 RESID 149 (P): HA 4.233 4.233 4.275 -0.042 RESID 149 (P): CA 64.886 64.886 64.489 0.397 RESID 150 (Q): N 119.531 119.531 115.320 4.211 RESID 150 (Q): CA 56.883 56.883 57.260 -0.377 RESID 150 (Q): H 9.378 9.378 8.387 0.991 RESID 151 (L): N 117.441 117.441 119.991 -2.550 RESID 151 (L): CA 54.333 54.333 56.253 -1.920 RESID 151 (L): H 7.142 7.142 7.467 -0.325 RESID 152 (G): N 103.991 103.991 104.923 -0.932 RESID 152 (G): CA 44.272 44.272 44.675 -0.403 RESID 152 (G): H 7.441 7.441 7.433 0.008 RESID 153 (M): N 120.094 120.094 121.208 -1.114 RESID 153 (M): CA 55.456 55.456 55.977 -0.521 RESID 153 (M): H 8.224 8.224 8.301 -0.077 RESID 154 (I): N 121.419 121.419 124.845 -3.426 RESID 154 (I): CA 58.867 58.867 59.285 -0.418 RESID 154 (I): H 8.168 8.168 8.592 -0.424 RESID 155 (D): N 118.739 118.739 127.903 -9.164 RESID 155 (D): CA 55.803 55.803 54.516 1.287 RESID 155 (D): H 7.966 7.966 8.576 -0.610 RESID 156 (R): N 123.603 123.603 124.287 -0.684 RESID 156 (R): CA 54.689 54.689 55.022 -0.333 RESID 156 (R): H 7.803 7.803 8.152 -0.349 RESID 157 (W): N 122.394 122.394 125.926 -3.532 RESID 157 (W): CA 56.769 56.769 56.440 0.329 RESID 157 (W): H 8.527 8.527 8.244 0.283 RESID 158 (Y): N 114.400 114.400 114.353 0.047 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.090 0.662 RESID 159 (H): N 120.603 120.603 121.425 -0.822 RESID 159 (H): CA 57.330 57.330 55.421 1.909 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.161 -0.618 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.624 0.583 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.024 2.811 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.582 -3.724 RESID 164 (V): CA 66.673 66.673 66.607 0.066 RESID 164 (V): H 8.235 8.235 8.362 -0.127 RESID 165 (K): N 118.473 118.473 119.732 -1.259 RESID 165 (K): CA 58.727 58.727 59.316 -0.589 RESID 165 (K): H 7.511 7.511 7.966 -0.455 RESID 166 (N): N 115.649 115.649 115.705 -0.056 RESID 166 (N): CA 52.635 52.635 52.688 -0.053 RESID 166 (N): H 7.171 7.171 7.419 -0.248 RESID 167 (R): N 119.145 119.145 120.090 -0.945 RESID 167 (R): CA 60.481 60.481 60.127 0.354 RESID 167 (R): H 7.119 7.119 7.514 -0.395 RESID 168 (E): N 118.509 118.509 119.525 -1.016 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.558 -0.134 RESID 169 (E): N 122.739 122.739 119.903 2.836 RESID 169 (E): CA 58.892 58.892 58.482 0.410 RESID 169 (E): H 8.395 8.395 8.340 0.055 RESID 170 (L): N 115.955 115.955 116.689 -0.734 RESID 170 (L): CA 54.925 54.925 54.784 0.141 RESID 170 (L): H 7.761 7.761 7.671 0.090 RESID 171 (G): N 106.618 106.618 106.403 0.215 RESID 171 (G): CA 45.188 45.188 45.520 -0.332 RESID 171 (G): H 7.734 7.734 7.713 0.021 RESID 172 (F): N 123.738 123.738 121.338 2.400 RESID 172 (F): CA 57.734 57.734 56.117 1.617 RESID 172 (F): H 8.125 8.125 8.201 -0.076 RESID 173 (R): N 126.794 126.794 125.252 1.542 RESID 173 (R): CA 55.154 55.154 55.996 -0.842 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.509 -0.334 RESID 174 (P): CA 65.163 65.163 65.245 -0.082 RESID 175 (E): N 112.619 112.619 117.101 -4.482 RESID 175 (E): CA 56.944 56.944 56.995 -0.051 RESID 175 (E): H 8.966 8.966 8.604 0.362 RESID 176 (Y): N 122.386 122.386 119.156 3.230 RESID 176 (Y): CA 52.993 52.993 58.724 -5.731 RESID 176 (Y): H 7.514 7.514 7.053 0.461 RESID 177 (S): N 112.252 112.252 116.569 -4.317 RESID 177 (S): CA 55.415 55.415 56.044 -0.629 RESID 177 (S): H 8.126 8.126 9.620 -1.494 RESID 178 (A): N 121.897 121.897 124.361 -2.464 RESID 178 (A): CA 53.959 53.959 55.368 -1.409 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.082 -4.719 RESID 179 (S): CA 58.892 58.892 59.773 -0.881 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.122 -0.782 RESID 180 (Q): CA 55.953 55.953 55.613 0.340 RESID 180 (Q): H 7.598 7.598 7.320 0.278 RESID 181 (L): N 119.508 119.508 121.495 -1.987 RESID 181 (L): CA 55.136 55.136 55.269 -0.133 RESID 181 (L): H 7.652 7.652 7.495 0.157 RESID 182 (K): N 128.519 128.519 125.121 3.398 RESID 182 (K): CA 58.640 58.640 58.050 0.590 RESID 182 (K): H 9.088 9.088 8.742 0.346 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.387 -0.485 RESID 183 (G): H 8.929 8.929 8.708 0.221 RESID 184 (F): N 122.827 122.827 123.306 -0.479 RESID 184 (F): CA 61.614 61.614 61.985 -0.371 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.549 -6.896 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.436 0.262 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.093 -1.294 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.383 -0.151 RESID 188 (A): N 122.252 122.252 124.067 -1.815 RESID 188 (A): CA 51.748 51.748 52.147 -0.399 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.803 1.136 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.256 -1.771 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.276 -0.695 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.688 -3.888 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.945 -0.705 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.279 -0.360 RESID 196 (K): CA 59.454 59.454 59.615 -0.161 RESID 196 (K): H 8.421 8.421 8.164 0.257 RESID 197 (K): N 115.298 115.298 118.998 -3.700 RESID 197 (K): CA 58.085 58.085 59.016 -0.931 RESID 197 (K): H 7.322 7.322 7.836 -0.514 RESID 198 (Q): N 115.826 115.826 117.178 -1.352 RESID 198 (Q): CA 57.281 57.281 57.260 0.021 RESID 198 (Q): H 7.315 7.315 7.693 -0.378 RESID 199 (L): N 117.828 117.828 122.436 -4.608 RESID 199 (L): CA 51.380 51.380 52.110 -0.730 RESID 199 (L): H 8.025 8.025 8.292 -0.267 RESID 200 (P): CA 63.527 63.527 63.712 -0.185 RESID 201 (G): N 108.409 108.409 106.841 1.568 RESID 201 (G): CA 44.297 44.297 44.769 -0.472 RESID 201 (G): H 8.370 8.370 7.976 0.394 RESID 202 (V): N 120.044 120.044 119.256 0.788 RESID 202 (V): CA 61.298 61.298 62.758 -1.460 RESID 202 (V): H 8.050 8.050 8.506 -0.456 RESID 203 (K): N 124.891 124.891 127.737 -2.846 RESID 203 (K): CA 55.636 55.636 55.982 -0.346 RESID 203 (K): H 8.350 8.350 8.578 -0.228 RESID 204 (S): N 117.895 117.895 118.741 -0.846 RESID 204 (S): CA 57.849 57.849 58.128 -0.279 RESID 204 (S): H 8.375 8.375 8.245 0.130 RESID 205 (E): N 123.136 123.136 123.699 -0.563 RESID 205 (E): CA 56.237 56.237 56.369 -0.132 RESID 205 (E): H 8.516 8.516 8.762 -0.246 RESID 206 (G): N 109.546 109.546 109.196 0.350 RESID 206 (G): CA 44.867 44.867 44.863 0.004 RESID 206 (G): H 8.378 8.378 7.992 0.386 RESID 207 (K): N 120.795 120.795 121.789 -0.994 RESID 207 (K): CA 55.675 55.675 55.582 0.093 RESID 207 (K): H 8.120 8.120 8.312 -0.192 RESID 208 (R): N 122.719 122.719 120.617 2.102 RESID 208 (R): CA 55.610 55.610 56.859 -1.249 RESID 208 (R): H 8.403 8.403 8.583 -0.180 RESID 209 (K): N 122.771 122.771 119.045 3.726 RESID 209 (K): CA 56.294 56.294 55.627 0.667 RESID 209 (K): H 8.344 8.344 7.620 0.724 RESID 210 (G): N 110.488 110.488 106.122 4.366 RESID 210 (G): CA 45.060 45.060 45.071 -0.011 RESID 210 (G): H 8.587 8.587 8.483 0.104 RESID 211 (D): N 120.011 120.011 119.914 0.097 RESID 211 (D): CA 53.933 53.933 53.226 0.707 RESID 211 (D): H 8.192 8.192 7.916 0.276 RESID 212 (E): N 120.328 120.328 119.727 0.601 RESID 212 (E): CA 56.435 56.435 56.639 -0.203 RESID 212 (E): H 8.386 8.386 8.339 0.047 RESID 213 (V): N 119.504 119.504 122.114 -2.610 RESID 213 (V): CA 61.539 61.539 61.545 -0.006 RESID 213 (V): H 8.070 8.070 7.792 0.278 N HA C CA CB H RESID 4 (S): 2.033 ----- ----- -0.688 ----- 0.414 RESID 5 (S): 0.244 ----- ----- 0.165 ----- 0.124 RESID 6 (D): 2.222 ----- ----- 0.506 ----- -0.234 RESID 7 (K): 0.317 ----- ----- -1.262 ----- 0.471 RESID 8 (L): 1.149 ----- ----- 0.006 ----- 0.061 RESID 9 (Y): -5.375 ----- ----- -2.276 ----- -0.718 RESID 10 (R): 0.264 ----- ----- -0.672 ----- -0.536 RESID 11 (V): -1.867 ----- ----- -1.552 ----- 0.097 RESID 12 (E): -4.956 ----- ----- -0.524 ----- 0.020 RESID 13 (Y): -1.901 ----- ----- -0.629 ----- -0.565 RESID 14 (A): -1.771 ----- ----- 0.869 ----- 0.642 RESID 15 (K): -1.796 ----- ----- -0.484 ----- -1.951 RESID 16 (S): 3.782 ----- ----- 0.035 ----- 0.311 RESID 17 (G): 2.283 ----- ----- 0.109 ----- 0.425 RESID 18 (R): -4.665 ----- ----- -0.096 ----- 0.894 RESID 19 (A): 0.958 ----- ----- -0.513 ----- 0.704 RESID 20 (S): -1.272 ----- ----- 0.077 ----- 0.289 RESID 21 (C): 0.071 ----- ----- -1.769 ----- -0.679 RESID 22 (K): -0.868 ----- ----- -1.565 ----- 0.377 RESID 23 (K): 2.089 ----- ----- -0.975 ----- 1.079 RESID 24 (C): 0.090 ----- ----- 0.931 ----- 0.020 RESID 25 (S): 2.142 ----- ----- 0.819 ----- -0.181 RESID 26 (E): -1.878 ----- ----- -1.636 ----- 0.694 RESID 27 (S): 0.542 ----- ----- 0.047 ----- 0.058 RESID 28 (I): 3.045 ----- ----- -0.497 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.404 ----- ----- RESID 30 (K): 1.660 ----- ----- -0.189 ----- 0.421 RESID 31 (D): -0.001 ----- ----- 1.103 ----- 0.216 RESID 32 (S): 1.056 ----- ----- 0.067 ----- 0.134 RESID 33 (L): -2.444 ----- ----- 0.375 ----- 0.096 RESID 34 (R): 0.120 ----- ----- -0.591 ----- 0.479 RESID 35 (M): -0.728 ----- ----- -1.395 ----- -0.141 RESID 36 (A): 1.399 ----- ----- -0.779 ----- 0.608 RESID 37 (I): -5.899 ----- ----- 0.199 ----- -0.199 RESID 38 (M): -3.913 ----- ----- -3.160 ----- -0.149 RESID 39 (V): 5.694 ----- ----- -0.423 ----- 0.351 RESID 40 (Q): -0.859 ----- ----- -0.083 ----- -0.199 RESID 42 (P): ----- ----- ----- -2.110 ----- ----- RESID 43 (M): 0.020 ----- ----- -0.184 ----- 0.202 RESID 44 (F): 1.846 ----- ----- -0.750 ----- 0.020 RESID 45 (D): -3.790 ----- ----- -2.022 ----- -0.220 RESID 46 (G): 0.315 ----- ----- -0.654 ----- -0.675 RESID 47 (K): -4.894 ----- ----- -1.344 ----- -0.275 RESID 48 (V): -8.208 ----- ----- -2.564 ----- 0.266 RESID 49 (P): ----- ----- ----- 0.216 ----- ----- RESID 50 (H): 1.230 ----- ----- -1.160 ----- 1.091 RESID 51 (W): -2.963 ----- ----- 0.307 ----- 0.581 RESID 52 (Y): -1.498 ----- ----- -1.329 ----- 0.109 RESID 53 (H): -1.941 ----- ----- 1.449 ----- 0.417 RESID 54 (F): -1.274 ----- ----- 0.978 ----- 0.206 RESID 55 (S): -5.985 ----- ----- -0.465 ----- 0.519 RESID 56 (C): -1.841 ----- ----- 0.524 ----- -1.288 RESID 57 (F): -3.903 ----- ----- -0.717 ----- -0.121 RESID 58 (W): 0.385 ----- ----- -1.431 ----- -1.070 RESID 59 (K): -1.167 ----- ----- -1.540 ----- -0.128 RESID 60 (V): -3.039 ----- ----- -0.447 ----- -0.286 RESID 61 (G): -1.197 ----- ----- 0.789 ----- 0.107 RESID 62 (H): -2.294 ----- ----- -0.216 ----- 0.368 RESID 63 (S): -1.689 ----- ----- -0.898 ----- -0.273 RESID 64 (I): 3.507 ----- ----- -1.175 ----- 0.072 RESID 65 (R): -0.549 ----- ----- 0.641 ----- 0.192 RESID 66 (H): -1.456 ----- ----- -1.116 ----- 0.979 RESID 67 (P): ----- ----- ----- -0.098 ----- ----- RESID 68 (D): -5.610 ----- ----- -1.408 ----- 0.180 RESID 69 (V): 1.196 ----- ----- -1.028 ----- -0.047 RESID 70 (E): -2.646 ----- ----- -0.060 ----- 0.017 RESID 71 (V): -1.887 ----- ----- -0.801 ----- -0.099 RESID 72 (D): 2.770 ----- ----- 0.497 ----- 0.065 RESID 73 (G): -0.566 ----- ----- -1.215 ----- -0.081 RESID 74 (F): -0.621 ----- ----- 0.481 ----- -0.055 RESID 75 (S): -3.534 ----- ----- -0.487 ----- -0.155 RESID 76 (E): -1.133 ----- ----- -0.305 ----- -0.128 RESID 77 (L): -1.695 ----- ----- -0.929 ----- -0.229 RESID 78 (R): -0.734 ----- ----- 0.364 ----- 0.182 RESID 79 (W): -0.156 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.344 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.962 ----- ----- -0.320 ----- -0.488 RESID 82 (Q): 2.137 ----- ----- 0.445 ----- 0.367 RESID 83 (Q): -3.905 ----- ----- -0.552 ----- -0.091 RESID 84 (K): -1.367 ----- ----- -0.715 ----- -0.545 RESID 85 (V): 2.053 ----- ----- -0.603 ----- 0.287 RESID 86 (K): -2.246 ----- ----- 0.067 ----- 0.249 RESID 87 (K): -1.492 ----- ----- -1.157 ----- 0.346 RESID 88 (T): 0.308 ----- ----- 0.363 ----- -0.276 RESID 89 (A): 1.585 ----- ----- -0.184 ----- 0.219 RESID 90 (E): -1.481 ----- ----- -0.174 ----- 0.270 RESID 91 (A): -1.276 ----- ----- 0.151 ----- -0.307 RESID 92 (G): -4.528 ----- ----- -0.954 ----- -0.028 RESID 93 (G): -1.347 ----- ----- 0.304 ----- -0.143 RESID 94 (V): -2.485 ----- ----- 0.538 ----- -0.491 RESID 95 (T): -0.408 ----- ----- -0.714 ----- 0.275 RESID 96 (G): -1.554 ----- ----- -0.068 ----- 0.077 RESID 97 (K): 0.758 ----- ----- 0.216 ----- -0.158 RESID 98 (G): 1.877 ----- ----- 0.519 ----- 0.655 RESID 99 (Q): -1.330 ----- ----- -1.203 ----- -0.198 RESID 100 (D): -1.430 ----- ----- -0.172 ----- -0.359 RESID 101 (G): -0.562 ----- ----- -0.586 ----- -0.222 RESID 102 (I): 0.759 ----- ----- 0.802 ----- 0.227 RESID 103 (G): 2.163 ----- ----- 0.018 ----- 0.212 RESID 104 (S): 1.428 ----- ----- 0.926 ----- 0.295 RESID 105 (K): 1.292 ----- ----- -0.857 ----- -0.195 RESID 106 (A): -1.236 ----- ----- -0.419 ----- -0.432 RESID 107 (E): -0.489 ----- ----- 0.648 ----- 0.137 RESID 108 (K): 1.354 ----- ----- 0.869 ----- 0.069 RESID 109 (T): 4.030 ----- ----- -0.500 ----- 0.716 RESID 110 (L): 0.720 ----- ----- -0.960 ----- 0.545 RESID 111 (G): -1.900 ----- ----- 0.346 ----- -0.120 RESID 112 (D): -3.041 ----- ----- -0.566 ----- 0.473 RESID 113 (F): -1.985 ----- ----- -0.159 ----- -0.349 RESID 114 (A): -0.954 ----- ----- 0.177 ----- -0.404 RESID 115 (A): -4.048 ----- ----- -0.556 ----- 0.073 RESID 116 (E): -6.259 ----- ----- -0.589 ----- 0.347 RESID 117 (Y): -2.837 ----- ----- -0.347 ----- -0.508 RESID 118 (A): -1.755 ----- ----- 0.584 ----- 0.590 RESID 119 (K): -2.290 ----- ----- -0.506 ----- -1.986 RESID 120 (S): 3.885 ----- ----- -0.285 ----- 0.167 RESID 122 (R): -4.605 ----- ----- 0.147 ----- 1.114 RESID 123 (S): 3.776 ----- ----- -0.294 ----- 1.757 RESID 124 (T): 3.665 ----- ----- -0.152 ----- 0.791 RESID 125 (C): -0.063 ----- ----- -1.397 ----- -0.226 RESID 126 (K): 0.784 ----- ----- -1.350 ----- 0.627 RESID 127 (G): 4.132 ----- ----- -0.485 ----- 1.496 RESID 128 (C): 2.062 ----- ----- 0.770 ----- 0.412 RESID 129 (M): -0.136 ----- ----- -0.109 ----- -0.074 RESID 130 (E): -0.925 ----- ----- -1.165 ----- 0.827 RESID 131 (K): -3.282 ----- ----- -0.888 ----- 0.012 RESID 132 (I): -2.459 ----- ----- -0.525 ----- 0.151 RESID 133 (E): 1.745 ----- ----- 1.075 ----- 0.161 RESID 134 (K): -1.224 ----- ----- -0.131 ----- -0.324 RESID 135 (G): -1.338 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.682 ----- ----- -1.714 ----- -0.191 RESID 137 (V): -0.434 ----- ----- 0.486 ----- 0.125 RESID 138 (R): -3.107 ----- ----- -0.989 ----- 0.375 RESID 139 (L): -0.140 ----- ----- -0.721 ----- 0.178 RESID 140 (S): 3.115 ----- ----- -2.686 ----- 0.552 RESID 141 (K): -5.777 ----- ----- 0.491 ----- -0.267 RESID 142 (K): 1.596 ----- ----- -2.751 ----- -0.199 RESID 143 (M): -2.683 ----- ----- -0.044 ----- 0.121 RESID 144 (V): -1.484 ----- ----- 0.633 ----- -0.163 RESID 145 (D): 3.919 ----- ----- -0.951 ----- 1.255 RESID 146 (P): ----- -0.155 ----- -0.184 ----- ----- RESID 147 (E): -2.143 ----- ----- -0.560 ----- -0.180 RESID 148 (K): -1.484 ----- ----- -0.465 ----- 0.333 RESID 149 (P): ----- -0.042 ----- 0.397 ----- ----- RESID 150 (Q): 4.211 ----- ----- -0.377 ----- 0.991 RESID 151 (L): -2.550 ----- ----- -1.920 ----- -0.325 RESID 152 (G): -0.932 ----- ----- -0.403 ----- 0.008 RESID 153 (M): -1.114 ----- ----- -0.521 ----- -0.077 RESID 154 (I): -3.426 ----- ----- -0.418 ----- -0.424 RESID 155 (D): -9.164 ----- ----- 1.287 ----- -0.610 RESID 156 (R): -0.684 ----- ----- -0.333 ----- -0.349 RESID 157 (W): -3.532 ----- ----- 0.329 ----- 0.283 RESID 158 (Y): 0.047 ----- ----- -1.478 ----- 0.662 RESID 159 (H): -0.822 ----- ----- 1.909 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.409 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.618 ----- 0.593 RESID 162 (C): 0.583 ----- ----- -0.127 ----- -1.032 RESID 163 (F): 2.811 ----- ----- -0.933 ----- 0.021 RESID 164 (V): -3.724 ----- ----- 0.066 ----- -0.127 RESID 165 (K): -1.259 ----- ----- -0.589 ----- -0.455 RESID 166 (N): -0.056 ----- ----- -0.053 ----- -0.248 RESID 167 (R): -0.945 ----- ----- 0.354 ----- -0.395 RESID 168 (E): -1.016 ----- ----- -0.399 ----- -0.134 RESID 169 (E): 2.836 ----- ----- 0.410 ----- 0.055 RESID 170 (L): -0.734 ----- ----- 0.141 ----- 0.090 RESID 171 (G): 0.215 ----- ----- -0.332 ----- 0.021 RESID 172 (F): 2.400 ----- ----- 1.617 ----- -0.076 RESID 173 (R): 1.542 ----- ----- -0.842 ----- -1.654 RESID 174 (P): ----- -0.334 ----- -0.082 ----- ----- RESID 175 (E): -4.482 ----- ----- -0.051 ----- 0.362 RESID 176 (Y): 3.230 ----- ----- -5.731 ----- 0.461 RESID 177 (S): -4.317 ----- ----- -0.629 ----- -1.494 RESID 178 (A): -2.464 ----- ----- -1.409 ----- -0.095 RESID 179 (S): -4.719 ----- ----- -0.881 ----- -0.767 RESID 180 (Q): -0.782 ----- ----- 0.340 ----- 0.278 RESID 181 (L): -1.987 ----- ----- -0.133 ----- 0.157 RESID 182 (K): 3.398 ----- ----- 0.590 ----- 0.346 RESID 183 (G): -0.999 ----- ----- -0.485 ----- 0.221 RESID 184 (F): -0.479 ----- ----- -0.371 ----- -0.020 RESID 185 (S): -6.896 ----- ----- -0.832 ----- -0.445 RESID 186 (L): -1.148 ----- ----- 0.262 ----- 0.014 RESID 187 (L): -1.294 ----- ----- 0.372 ----- -0.151 RESID 188 (A): -1.815 ----- ----- -0.399 ----- 0.346 RESID 189 (T): 1.136 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.771 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.695 ----- ----- -0.296 ----- -0.636 RESID 192 (K): 0.822 ----- ----- 0.375 ----- 0.342 RESID 193 (E): -3.888 ----- ----- -0.864 ----- 0.074 RESID 194 (A): -0.705 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.844 ----- ----- -0.589 ----- 0.359 RESID 196 (K): -0.360 ----- ----- -0.161 ----- 0.257 RESID 197 (K): -3.700 ----- ----- -0.931 ----- -0.514 RESID 198 (Q): -1.352 ----- ----- 0.021 ----- -0.378 RESID 199 (L): -4.608 ----- ----- -0.730 ----- -0.267 RESID 200 (P): ----- ----- ----- -0.185 ----- ----- RESID 201 (G): 1.568 ----- ----- -0.472 ----- 0.394 RESID 202 (V): 0.788 ----- ----- -1.460 ----- -0.456 RESID 203 (K): -2.846 ----- ----- -0.346 ----- -0.228 RESID 204 (S): -0.846 ----- ----- -0.279 ----- 0.130 RESID 205 (E): -0.563 ----- ----- -0.132 ----- -0.246 RESID 206 (G): 0.350 ----- ----- 0.004 ----- 0.386 RESID 207 (K): -0.994 ----- ----- 0.093 ----- -0.192 RESID 208 (R): 2.102 ----- ----- -1.249 ----- -0.180 RESID 209 (K): 3.726 ----- ----- 0.667 ----- 0.724 RESID 210 (G): 4.366 ----- ----- -0.011 ----- 0.104 RESID 211 (D): 0.097 ----- ----- 0.707 ----- 0.276 RESID 212 (E): 0.601 ----- ----- -0.203 ----- 0.047 RESID 213 (V): -2.610 ----- ----- -0.006 ----- 0.278 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 199 Average Difference: 0.795 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 4 Average Difference: 0.158 +/- 0.126 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 209 Average Difference: 0.362 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 199 Average Difference: -0.051 +/- 0.519 ppm ############################################################################ For conformer 67: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 58.105 -2.056 RESID 4 (S): N 117.200 117.200 111.516 5.684 RESID 4 (S): CA 58.033 58.033 57.578 0.455 RESID 4 (S): H 8.517 8.517 7.850 0.667 RESID 5 (S): N 117.200 117.200 115.259 1.941 RESID 5 (S): CA 57.862 57.862 59.257 -1.395 RESID 5 (S): H 8.360 8.360 8.505 -0.145 RESID 6 (D): N 122.367 122.367 125.316 -2.949 RESID 6 (D): CA 53.834 53.834 54.079 -0.245 RESID 6 (D): H 8.319 8.319 8.566 -0.247 RESID 7 (K): N 120.499 120.499 119.783 0.716 RESID 7 (K): CA 55.812 55.812 56.890 -1.078 RESID 7 (K): H 8.147 8.147 7.743 0.404 RESID 8 (L): N 123.053 123.053 121.901 1.152 RESID 8 (L): CA 55.461 55.461 55.504 -0.043 RESID 8 (L): H 8.763 8.763 8.703 0.060 RESID 9 (Y): N 110.539 110.539 115.976 -5.437 RESID 9 (Y): CA 53.925 53.925 56.225 -2.300 RESID 9 (Y): H 6.704 6.704 7.444 -0.740 RESID 10 (R): N 120.781 120.781 120.510 0.271 RESID 10 (R): CA 54.084 54.084 54.767 -0.682 RESID 10 (R): H 8.290 8.290 8.821 -0.531 RESID 11 (V): N 122.794 122.794 124.642 -1.848 RESID 11 (V): CA 58.094 58.094 59.631 -1.537 RESID 11 (V): H 8.878 8.878 8.770 0.108 RESID 12 (E): N 119.267 119.267 124.182 -4.915 RESID 12 (E): CA 54.241 54.241 54.759 -0.518 RESID 12 (E): H 8.395 8.395 8.362 0.033 RESID 13 (Y): N 118.383 118.383 120.269 -1.886 RESID 13 (Y): CA 56.812 56.812 57.450 -0.638 RESID 13 (Y): H 7.798 7.798 8.349 -0.551 RESID 14 (A): N 125.582 125.582 127.350 -1.768 RESID 14 (A): CA 53.921 53.921 53.047 0.874 RESID 14 (A): H 9.433 9.433 8.784 0.649 RESID 15 (K): N 121.794 121.794 123.582 -1.788 RESID 15 (K): CA 58.186 58.186 58.661 -0.475 RESID 15 (K): H 6.651 6.651 8.598 -1.947 RESID 16 (S): N 112.794 112.794 108.995 3.799 RESID 16 (S): CA 56.576 56.576 56.533 0.043 RESID 16 (S): H 7.692 7.692 7.376 0.316 RESID 17 (G): N 108.978 108.978 106.655 2.323 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.663 0.431 RESID 18 (R): N 115.194 115.194 119.856 -4.662 RESID 18 (R): CA 56.180 56.180 56.270 -0.090 RESID 18 (R): H 8.473 8.473 7.554 0.919 RESID 19 (A): N 123.894 123.894 122.938 0.956 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.067 0.706 RESID 20 (S): N 116.692 116.692 118.016 -1.324 RESID 20 (S): CA 56.681 56.681 56.589 0.092 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.524 -0.251 RESID 21 (C): CA 57.694 57.694 59.494 -1.800 RESID 21 (C): H 8.043 8.043 8.705 -0.662 RESID 22 (K): N 128.187 128.187 129.074 -0.887 RESID 22 (K): CA 55.880 55.880 57.484 -1.605 RESID 22 (K): H 8.556 8.556 8.157 0.399 RESID 23 (K): N 121.212 121.212 119.100 2.112 RESID 23 (K): CA 57.076 57.076 57.994 -0.918 RESID 23 (K): H 8.954 8.954 7.884 1.070 RESID 24 (C): N 116.990 116.990 116.929 0.061 RESID 24 (C): CA 58.788 58.788 57.855 0.933 RESID 24 (C): H 8.159 8.159 8.142 0.017 RESID 25 (S): N 116.069 116.069 113.855 2.214 RESID 25 (S): CA 61.034 61.034 60.209 0.825 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.518 -1.918 RESID 26 (E): CA 55.136 55.136 56.763 -1.627 RESID 26 (E): H 8.249 8.249 7.566 0.683 RESID 27 (S): N 116.320 116.320 115.795 0.525 RESID 27 (S): CA 58.834 58.834 58.777 0.057 RESID 27 (S): H 8.712 8.712 8.658 0.054 RESID 28 (I): N 126.595 126.595 123.529 3.066 RESID 28 (I): CA 58.173 58.173 58.656 -0.483 RESID 28 (I): H 8.420 8.420 9.038 -0.618 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.397 1.666 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.284 0.428 RESID 31 (D): N 120.020 120.020 120.015 0.005 RESID 31 (D): CA 57.374 57.374 56.276 1.098 RESID 31 (D): H 9.131 9.131 8.914 0.217 RESID 32 (S): N 115.746 115.746 114.656 1.090 RESID 32 (S): CA 58.427 58.427 58.336 0.091 RESID 32 (S): H 7.906 7.906 7.766 0.140 RESID 33 (L): N 123.097 123.097 125.521 -2.424 RESID 33 (L): CA 55.794 55.794 55.415 0.379 RESID 33 (L): H 8.808 8.808 8.708 0.100 RESID 34 (R): N 124.588 124.588 124.461 0.127 RESID 34 (R): CA 53.495 53.495 54.063 -0.569 RESID 34 (R): H 9.076 9.076 8.582 0.493 RESID 35 (M): N 118.607 118.607 119.316 -0.709 RESID 35 (M): CA 53.003 53.003 54.350 -1.347 RESID 35 (M): H 8.521 8.521 8.621 -0.100 RESID 36 (A): N 123.494 123.494 122.014 1.480 RESID 36 (A): CA 49.299 49.299 50.051 -0.752 RESID 36 (A): H 9.440 9.440 8.793 0.647 RESID 37 (I): N 116.136 116.136 122.299 -6.163 RESID 37 (I): CA 59.805 59.805 59.815 -0.010 RESID 37 (I): H 7.849 7.849 8.016 -0.167 RESID 38 (M): N 125.094 125.094 129.599 -4.505 RESID 38 (M): CA 52.292 52.292 56.535 -4.242 RESID 38 (M): H 8.242 8.242 8.544 -0.302 RESID 39 (V): N 121.400 121.400 121.371 0.029 RESID 39 (V): CA 59.383 59.383 61.047 -1.664 RESID 39 (V): H 8.523 8.523 7.610 0.913 RESID 40 (Q): N 123.935 123.935 125.669 -1.734 RESID 40 (Q): CA 55.578 55.578 56.410 -0.833 RESID 40 (Q): H 8.402 8.402 8.685 -0.283 RESID 42 (P): CA 62.881 62.881 64.859 -1.978 RESID 43 (M): N 116.094 116.094 116.583 -0.489 RESID 43 (M): CA 55.596 55.596 55.205 0.391 RESID 43 (M): H 8.014 8.014 7.671 0.343 RESID 44 (F): N 115.285 115.285 113.895 1.390 RESID 44 (F): CA 54.826 54.826 55.651 -0.826 RESID 44 (F): H 7.038 7.038 7.013 0.025 RESID 45 (D): N 118.794 118.794 122.785 -3.991 RESID 45 (D): CA 53.162 53.162 55.200 -2.038 RESID 45 (D): H 8.373 8.373 8.594 -0.221 RESID 46 (G): N 110.990 110.990 111.540 -0.550 RESID 46 (G): CA 44.234 44.234 44.725 -0.491 RESID 46 (G): H 7.382 7.382 7.904 -0.522 RESID 47 (K): N 116.894 116.894 121.247 -4.353 RESID 47 (K): CA 54.030 54.030 55.024 -0.994 RESID 47 (K): H 8.049 8.049 8.272 -0.223 RESID 48 (V): N 116.436 116.436 124.975 -8.539 RESID 48 (V): CA 56.703 56.703 58.480 -1.777 RESID 48 (V): H 8.920 8.920 8.635 0.285 RESID 49 (P): CA 61.596 61.596 61.539 0.057 RESID 50 (H): N 124.294 124.294 123.092 1.202 RESID 50 (H): CA 53.907 53.907 55.094 -1.187 RESID 50 (H): H 8.678 8.678 7.603 1.075 RESID 51 (W): N 121.479 121.479 124.363 -2.884 RESID 51 (W): CA 57.129 57.129 56.768 0.361 RESID 51 (W): H 8.756 8.756 8.149 0.607 RESID 52 (Y): N 114.163 114.163 115.570 -1.407 RESID 52 (Y): CA 56.066 56.066 57.366 -1.300 RESID 52 (Y): H 9.313 9.313 9.159 0.154 RESID 53 (H): N 118.763 118.763 120.682 -1.919 RESID 53 (H): CA 59.604 59.604 58.174 1.430 RESID 53 (H): H 8.838 8.838 8.404 0.434 RESID 54 (F): N 123.038 123.038 124.283 -1.245 RESID 54 (F): CA 63.458 63.458 62.483 0.975 RESID 54 (F): H 8.501 8.501 8.273 0.228 RESID 55 (S): N 108.978 108.978 114.858 -5.880 RESID 55 (S): CA 61.219 61.219 61.592 -0.373 RESID 55 (S): H 9.170 9.170 8.627 0.543 RESID 56 (C): N 119.739 119.739 121.598 -1.859 RESID 56 (C): CA 62.790 62.790 62.298 0.492 RESID 56 (C): H 7.016 7.016 8.312 -1.296 RESID 57 (F): N 117.761 117.761 121.970 -4.209 RESID 57 (F): CA 60.929 60.929 61.864 -0.935 RESID 57 (F): H 8.017 8.017 8.217 -0.200 RESID 58 (W): N 114.702 114.702 114.843 -0.141 RESID 58 (W): CA 56.453 56.453 58.185 -1.732 RESID 58 (W): H 6.496 6.496 7.672 -1.176 RESID 59 (K): N 117.393 117.393 119.942 -2.549 RESID 59 (K): CA 56.514 56.514 57.810 -1.296 RESID 59 (K): H 7.539 7.539 7.684 -0.145 RESID 60 (V): N 114.682 114.682 117.977 -3.295 RESID 60 (V): CA 62.105 62.105 62.840 -0.735 RESID 60 (V): H 7.072 7.072 7.474 -0.402 RESID 61 (G): N 105.827 105.827 107.495 -1.668 RESID 61 (G): CA 45.394 45.394 44.599 0.795 RESID 61 (G): H 7.428 7.428 7.465 -0.037 RESID 62 (H): N 119.294 119.294 121.043 -1.749 RESID 62 (H): CA 55.540 55.540 56.785 -1.246 RESID 62 (H): H 7.560 7.560 7.251 0.309 RESID 63 (S): N 116.800 116.800 116.617 0.183 RESID 63 (S): CA 57.052 57.052 57.333 -0.281 RESID 63 (S): H 8.374 8.374 8.532 -0.158 RESID 64 (I): N 125.724 125.724 123.249 2.475 RESID 64 (I): CA 60.192 60.192 61.107 -0.915 RESID 64 (I): H 8.765 8.765 8.779 -0.014 RESID 65 (R): N 126.352 126.352 127.548 -1.196 RESID 65 (R): CA 56.787 56.787 56.633 0.154 RESID 65 (R): H 8.989 8.989 8.765 0.224 RESID 66 (H): N 115.852 115.852 119.593 -3.741 RESID 66 (H): CA 51.801 51.801 52.666 -0.865 RESID 66 (H): H 8.828 8.828 7.885 0.943 RESID 67 (P): CA 65.218 65.218 65.287 -0.069 RESID 68 (D): N 110.757 110.757 116.358 -5.601 RESID 68 (D): CA 54.924 54.924 56.327 -1.403 RESID 68 (D): H 8.534 8.534 8.359 0.175 RESID 69 (V): N 114.622 114.622 113.414 1.208 RESID 69 (V): CA 62.228 62.228 63.242 -1.014 RESID 69 (V): H 7.165 7.165 7.211 -0.046 RESID 70 (E): N 115.759 115.759 118.424 -2.665 RESID 70 (E): CA 57.436 57.436 57.500 -0.064 RESID 70 (E): H 7.841 7.841 7.824 0.017 RESID 71 (V): N 117.015 117.015 118.912 -1.897 RESID 71 (V): CA 60.245 60.245 61.057 -0.812 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.642 2.790 RESID 72 (D): CA 55.707 55.707 55.184 0.523 RESID 72 (D): H 9.015 9.015 8.951 0.064 RESID 73 (G): N 112.946 112.946 113.471 -0.525 RESID 73 (G): CA 44.920 44.920 46.152 -1.232 RESID 73 (G): H 8.675 8.675 8.763 -0.088 RESID 74 (F): N 122.533 122.533 123.128 -0.595 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.726 -3.572 RESID 75 (S): CA 60.174 60.174 60.665 -0.491 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.131 -1.131 RESID 76 (E): CA 55.987 55.987 56.305 -0.318 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.907 -1.672 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.281 -0.223 RESID 78 (R): N 120.006 120.006 120.734 -0.728 RESID 78 (R): CA 57.014 57.014 56.652 0.362 RESID 78 (R): H 8.618 8.618 8.407 0.211 RESID 79 (W): N 124.564 124.564 124.734 -0.170 RESID 79 (W): CA 61.693 61.693 60.919 0.774 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.824 -0.339 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.711 0.297 RESID 81 (D): N 119.725 119.725 120.683 -0.958 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.122 2.154 RESID 82 (Q): CA 59.376 59.376 58.925 0.451 RESID 82 (Q): H 8.113 8.113 7.739 0.374 RESID 83 (Q): N 114.743 114.743 118.653 -3.910 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.771 -0.598 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.471 -2.250 RESID 86 (K): CA 60.312 60.312 60.234 0.078 RESID 86 (K): H 8.280 8.280 8.028 0.252 RESID 87 (K): N 117.522 117.522 119.046 -1.524 RESID 87 (K): CA 58.507 58.507 59.667 -1.160 RESID 87 (K): H 8.643 8.643 8.299 0.344 RESID 88 (T): N 116.017 116.017 115.830 0.187 RESID 88 (T): CA 66.081 66.081 65.851 0.230 RESID 88 (T): H 7.837 7.837 8.098 -0.261 RESID 89 (A): N 123.210 123.210 121.305 1.905 RESID 89 (A): CA 54.197 54.197 54.250 -0.053 RESID 89 (A): H 7.830 7.830 7.595 0.235 RESID 90 (E): N 116.765 116.765 118.919 -2.154 RESID 90 (E): CA 57.866 57.866 58.200 -0.334 RESID 90 (E): H 7.712 7.712 7.462 0.250 RESID 91 (A): N 120.568 120.568 121.903 -1.335 RESID 91 (A): CA 52.512 52.512 53.188 -0.676 RESID 91 (A): H 7.473 7.473 7.721 -0.248 RESID 92 (G): N 106.372 106.372 108.028 -1.656 RESID 92 (G): CA 45.200 45.200 44.170 1.030 RESID 92 (G): H 7.896 7.896 8.048 -0.152 RESID 93 (G): N 106.355 106.355 107.509 -1.154 RESID 93 (G): CA 44.404 44.404 44.639 -0.235 RESID 93 (G): H 7.772 7.772 8.104 -0.332 RESID 94 (V): N 118.147 118.147 121.457 -3.310 RESID 94 (V): CA 61.921 61.921 63.729 -1.808 RESID 94 (V): H 7.838 7.838 8.265 -0.427 RESID 95 (T): N 116.905 116.905 111.027 5.878 RESID 95 (T): CA 61.544 61.544 61.771 -0.227 RESID 95 (T): H 8.147 8.147 7.506 0.641 RESID 96 (G): N 110.815 110.815 110.460 0.355 RESID 96 (G): CA 44.858 44.858 45.456 -0.598 RESID 96 (G): H 8.318 8.318 8.502 -0.184 RESID 97 (K): N 120.781 120.781 119.048 1.733 RESID 97 (K): CA 55.966 55.966 56.143 -0.177 RESID 97 (K): H 8.245 8.245 8.337 -0.092 RESID 98 (G): N 109.911 109.911 106.848 3.063 RESID 98 (G): CA 45.016 45.016 45.246 -0.230 RESID 98 (G): H 8.485 8.485 8.126 0.359 RESID 99 (Q): N 119.745 119.745 123.910 -4.165 RESID 99 (Q): CA 55.478 55.478 55.344 0.133 RESID 99 (Q): H 8.291 8.291 8.297 -0.006 RESID 100 (D): N 120.767 120.767 124.919 -4.152 RESID 100 (D): CA 54.258 54.258 54.300 -0.042 RESID 100 (D): H 8.372 8.372 8.544 -0.172 RESID 101 (G): N 108.642 108.642 110.904 -2.262 RESID 101 (G): CA 45.087 45.087 44.657 0.430 RESID 101 (G): H 8.273 8.273 8.431 -0.158 RESID 102 (I): N 119.653 119.653 123.336 -3.683 RESID 102 (I): CA 61.114 61.114 61.199 -0.085 RESID 102 (I): H 7.990 7.990 8.455 -0.465 RESID 103 (G): N 112.288 112.288 113.677 -1.389 RESID 103 (G): CA 44.990 44.990 44.383 0.607 RESID 103 (G): H 8.517 8.517 8.219 0.298 RESID 104 (S): N 115.552 115.552 117.012 -1.460 RESID 104 (S): CA 58.120 58.120 58.503 -0.383 RESID 104 (S): H 8.163 8.163 8.263 -0.100 RESID 105 (K): N 122.601 122.601 120.742 1.859 RESID 105 (K): CA 56.058 56.058 56.229 -0.171 RESID 105 (K): H 8.337 8.337 7.934 0.403 RESID 106 (A): N 124.219 124.219 123.137 1.082 RESID 106 (A): CA 52.213 52.213 52.777 -0.564 RESID 106 (A): H 8.153 8.153 8.231 -0.078 RESID 107 (E): N 119.472 119.472 120.568 -1.096 RESID 107 (E): CA 55.794 55.794 56.173 -0.379 RESID 107 (E): H 8.239 8.239 8.338 -0.099 RESID 108 (K): N 123.677 123.677 124.818 -1.141 RESID 108 (K): CA 56.383 56.383 55.187 1.196 RESID 108 (K): H 8.605 8.605 8.437 0.169 RESID 109 (T): N 115.958 115.958 118.520 -2.562 RESID 109 (T): CA 62.041 62.041 63.041 -1.000 RESID 109 (T): H 8.021 8.021 8.331 -0.310 RESID 110 (L): N 127.056 127.056 127.648 -0.592 RESID 110 (L): CA 54.258 54.258 55.034 -0.776 RESID 110 (L): H 8.920 8.920 8.270 0.650 RESID 111 (G): N 106.863 106.863 108.543 -1.680 RESID 111 (G): CA 45.622 45.622 45.174 0.448 RESID 111 (G): H 8.418 8.418 8.556 -0.138 RESID 112 (D): N 115.365 115.365 118.658 -3.293 RESID 112 (D): CA 53.565 53.565 53.927 -0.362 RESID 112 (D): H 8.680 8.680 8.118 0.562 RESID 113 (F): N 115.749 115.749 118.053 -2.304 RESID 113 (F): CA 56.112 56.112 56.115 -0.003 RESID 113 (F): H 7.232 7.232 7.490 -0.258 RESID 114 (A): N 123.603 123.603 124.435 -0.832 RESID 114 (A): CA 50.537 50.537 50.381 0.156 RESID 114 (A): H 8.392 8.392 8.820 -0.428 RESID 115 (A): N 118.473 118.473 122.484 -4.011 RESID 115 (A): CA 50.203 50.203 50.760 -0.556 RESID 115 (A): H 8.616 8.616 8.535 0.081 RESID 116 (E): N 114.847 114.847 121.045 -6.198 RESID 116 (E): CA 54.311 54.311 54.917 -0.606 RESID 116 (E): H 8.695 8.695 8.346 0.349 RESID 117 (Y): N 117.299 117.299 120.133 -2.834 RESID 117 (Y): CA 57.752 57.752 58.105 -0.353 RESID 117 (Y): H 7.921 7.921 8.424 -0.503 RESID 118 (A): N 124.586 124.586 126.355 -1.769 RESID 118 (A): CA 53.372 53.372 52.792 0.580 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.131 -2.279 RESID 119 (K): CA 58.120 58.120 58.616 -0.496 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.472 3.878 RESID 120 (S): CA 56.997 56.997 57.278 -0.281 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.584 -4.590 RESID 122 (R): CA 56.532 56.532 56.389 0.143 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.743 3.651 RESID 124 (T): CA 61.652 61.652 61.809 -0.158 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.585 -0.083 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.563 -0.231 RESID 126 (K): N 128.394 128.394 127.596 0.798 RESID 126 (K): CA 55.136 55.136 56.481 -1.345 RESID 126 (K): H 8.638 8.638 8.112 0.526 RESID 127 (G): N 111.594 111.594 107.443 4.151 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.673 1.481 RESID 128 (C): N 119.591 119.591 117.537 2.054 RESID 128 (C): CA 58.163 58.163 57.393 0.770 RESID 128 (C): H 8.103 8.103 7.695 0.408 RESID 129 (M): N 117.296 117.296 117.434 -0.138 RESID 129 (M): CA 56.505 56.505 56.600 -0.095 RESID 129 (M): H 8.163 8.163 8.244 -0.081 RESID 130 (E): N 119.063 119.063 119.982 -0.919 RESID 130 (E): CA 54.534 54.534 55.704 -1.170 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.758 -3.286 RESID 131 (K): CA 56.014 56.014 56.887 -0.873 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.670 -2.429 RESID 132 (I): CA 60.376 60.376 60.906 -0.530 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.178 1.752 RESID 133 (E): CA 56.198 56.198 55.110 1.088 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.430 -1.219 RESID 134 (K): CA 57.971 57.971 58.101 -0.130 RESID 134 (K): H 8.273 8.273 8.595 -0.322 RESID 135 (G): N 113.703 113.703 115.036 -1.333 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.874 -2.675 RESID 136 (Q): CA 54.504 54.504 56.214 -1.710 RESID 136 (Q): H 7.649 7.649 7.841 -0.192 RESID 137 (V): N 122.636 122.636 123.079 -0.443 RESID 137 (V): CA 64.089 64.089 63.597 0.492 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.592 -3.122 RESID 138 (R): CA 53.214 53.214 54.194 -0.980 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.778 -0.163 RESID 139 (L): CA 52.424 52.424 53.141 -0.717 RESID 139 (L): H 9.080 9.080 8.900 0.180 RESID 140 (S): N 115.766 115.766 112.682 3.084 RESID 140 (S): CA 54.504 54.504 57.236 -2.732 RESID 140 (S): H 9.278 9.278 8.738 0.540 RESID 141 (K): N 118.714 118.714 125.036 -6.322 RESID 141 (K): CA 54.680 54.680 54.467 0.214 RESID 141 (K): H 7.840 7.840 8.251 -0.411 RESID 142 (K): N 126.494 126.494 127.816 -1.322 RESID 142 (K): CA 54.522 54.522 57.187 -2.665 RESID 142 (K): H 8.063 8.063 8.340 -0.277 RESID 143 (M): N 119.894 119.894 120.807 -0.913 RESID 143 (M): CA 54.675 54.675 54.645 0.030 RESID 143 (M): H 8.804 8.804 8.452 0.352 RESID 144 (V): N 122.028 122.028 121.857 0.171 RESID 144 (V): CA 61.645 61.645 60.610 1.035 RESID 144 (V): H 8.193 8.193 8.547 -0.354 RESID 145 (D): N 131.694 131.694 129.259 2.435 RESID 145 (D): CA 50.326 50.326 51.664 -1.338 RESID 145 (D): H 9.811 9.811 8.636 1.175 RESID 146 (P): HA 4.108 4.108 4.259 -0.151 RESID 146 (P): CA 64.107 64.107 64.333 -0.226 RESID 147 (E): N 115.294 115.294 116.666 -1.372 RESID 147 (E): CA 56.541 56.541 57.351 -0.810 RESID 147 (E): H 8.320 8.320 8.516 -0.196 RESID 148 (K): N 117.929 117.929 119.195 -1.266 RESID 148 (K): CA 53.097 53.097 53.046 0.051 RESID 148 (K): H 7.660 7.660 7.347 0.313 RESID 149 (P): HA 4.233 4.233 4.385 -0.152 RESID 149 (P): CA 64.886 64.886 64.293 0.593 RESID 150 (Q): N 119.531 119.531 115.349 4.182 RESID 150 (Q): CA 56.883 56.883 57.211 -0.328 RESID 150 (Q): H 9.378 9.378 8.398 0.980 RESID 151 (L): N 117.441 117.441 120.524 -3.083 RESID 151 (L): CA 54.333 54.333 55.630 -1.297 RESID 151 (L): H 7.142 7.142 7.463 -0.321 RESID 152 (G): N 103.991 103.991 105.823 -1.832 RESID 152 (G): CA 44.272 44.272 44.776 -0.504 RESID 152 (G): H 7.441 7.441 7.441 -0.000 RESID 153 (M): N 120.094 120.094 120.458 -0.364 RESID 153 (M): CA 55.456 55.456 56.047 -0.591 RESID 153 (M): H 8.224 8.224 8.201 0.023 RESID 154 (I): N 121.419 121.419 125.395 -3.976 RESID 154 (I): CA 58.867 58.867 59.142 -0.275 RESID 154 (I): H 8.168 8.168 8.688 -0.520 RESID 155 (D): N 118.739 118.739 128.088 -9.349 RESID 155 (D): CA 55.803 55.803 54.510 1.294 RESID 155 (D): H 7.966 7.966 8.564 -0.598 RESID 156 (R): N 123.603 123.603 124.316 -0.713 RESID 156 (R): CA 54.689 54.689 55.036 -0.347 RESID 156 (R): H 7.803 7.803 8.168 -0.365 RESID 157 (W): N 122.394 122.394 125.903 -3.509 RESID 157 (W): CA 56.769 56.769 56.445 0.324 RESID 157 (W): H 8.527 8.527 8.248 0.279 RESID 158 (Y): N 114.400 114.400 114.340 0.060 RESID 158 (Y): CA 56.389 56.389 57.860 -1.471 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.387 -0.784 RESID 159 (H): CA 57.330 57.330 55.473 1.857 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.191 -0.095 RESID 160 (P): CA 67.118 67.118 65.705 1.413 RESID 161 (G): N 102.275 102.275 107.730 -5.455 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.636 0.597 RESID 162 (C): N 122.207 122.207 121.637 0.570 RESID 162 (C): CA 62.166 62.166 62.298 -0.132 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.009 2.826 RESID 163 (F): CA 60.820 60.820 61.736 -0.916 RESID 163 (F): H 8.659 8.659 8.635 0.024 RESID 164 (V): N 115.858 115.858 119.575 -3.717 RESID 164 (V): CA 66.673 66.673 66.591 0.082 RESID 164 (V): H 8.235 8.235 8.351 -0.116 RESID 165 (K): N 118.473 118.473 119.703 -1.230 RESID 165 (K): CA 58.727 58.727 59.301 -0.574 RESID 165 (K): H 7.511 7.511 7.955 -0.444 RESID 166 (N): N 115.649 115.649 115.721 -0.072 RESID 166 (N): CA 52.635 52.635 52.666 -0.031 RESID 166 (N): H 7.171 7.171 7.408 -0.237 RESID 167 (R): N 119.145 119.145 120.078 -0.933 RESID 167 (R): CA 60.481 60.481 60.108 0.373 RESID 167 (R): H 7.119 7.119 7.496 -0.377 RESID 168 (E): N 118.509 118.509 119.515 -1.006 RESID 168 (E): CA 59.103 59.103 59.496 -0.393 RESID 168 (E): H 8.424 8.424 8.546 -0.122 RESID 169 (E): N 122.739 122.739 119.897 2.842 RESID 169 (E): CA 58.892 58.892 58.475 0.417 RESID 169 (E): H 8.395 8.395 8.334 0.061 RESID 170 (L): N 115.955 115.955 116.651 -0.696 RESID 170 (L): CA 54.925 54.925 54.765 0.160 RESID 170 (L): H 7.761 7.761 7.671 0.090 RESID 171 (G): N 106.618 106.618 105.501 1.117 RESID 171 (G): CA 45.188 45.188 45.444 -0.256 RESID 171 (G): H 7.734 7.734 7.585 0.149 RESID 172 (F): N 123.738 123.738 121.286 2.452 RESID 172 (F): CA 57.734 57.734 56.040 1.694 RESID 172 (F): H 8.125 8.125 8.149 -0.024 RESID 173 (R): N 126.794 126.794 125.245 1.549 RESID 173 (R): CA 55.154 55.154 55.990 -0.836 RESID 173 (R): H 5.925 5.925 7.588 -1.663 RESID 174 (P): HA 4.175 4.175 4.490 -0.315 RESID 174 (P): CA 65.163 65.163 65.061 0.102 RESID 175 (E): N 112.619 112.619 116.970 -4.351 RESID 175 (E): CA 56.944 56.944 57.318 -0.374 RESID 175 (E): H 8.966 8.966 8.536 0.430 RESID 176 (Y): N 122.386 122.386 119.394 2.992 RESID 176 (Y): CA 52.993 52.993 58.834 -5.841 RESID 176 (Y): H 7.514 7.514 7.077 0.437 RESID 177 (S): N 112.252 112.252 116.560 -4.308 RESID 177 (S): CA 55.415 55.415 56.044 -0.629 RESID 177 (S): H 8.126 8.126 9.624 -1.498 RESID 178 (A): N 121.897 121.897 124.338 -2.441 RESID 178 (A): CA 53.959 53.959 55.350 -1.391 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.402 -5.039 RESID 179 (S): CA 58.892 58.892 59.799 -0.907 RESID 179 (S): H 7.450 7.450 8.238 -0.788 RESID 180 (Q): N 118.340 118.340 119.298 -0.958 RESID 180 (Q): CA 55.953 55.953 55.673 0.280 RESID 180 (Q): H 7.598 7.598 7.327 0.271 RESID 181 (L): N 119.508 119.508 121.486 -1.978 RESID 181 (L): CA 55.136 55.136 55.276 -0.140 RESID 181 (L): H 7.652 7.652 7.491 0.161 RESID 182 (K): N 128.519 128.519 125.120 3.399 RESID 182 (K): CA 58.640 58.640 58.042 0.598 RESID 182 (K): H 9.088 9.088 8.739 0.349 RESID 183 (G): N 113.965 113.965 114.956 -0.991 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.291 -0.464 RESID 184 (F): CA 61.614 61.614 61.999 -0.385 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.564 -6.911 RESID 185 (S): CA 60.578 60.578 61.413 -0.835 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.991 -1.153 RESID 186 (L): CA 54.698 54.698 54.445 0.253 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.068 -1.269 RESID 187 (L): CA 54.130 54.130 53.752 0.378 RESID 187 (L): H 7.232 7.232 7.379 -0.147 RESID 188 (A): N 122.252 122.252 124.031 -1.779 RESID 188 (A): CA 51.748 51.748 52.140 -0.392 RESID 188 (A): H 8.753 8.753 8.389 0.364 RESID 189 (T): N 118.939 118.939 117.775 1.164 RESID 189 (T): CA 67.109 67.109 67.375 -0.266 RESID 189 (T): H 8.860 8.860 8.544 0.316 RESID 190 (E): N 118.485 118.485 120.260 -1.775 RESID 190 (E): CA 59.648 59.648 59.996 -0.348 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.282 -0.701 RESID 191 (D): CA 57.005 57.005 57.298 -0.293 RESID 191 (D): H 7.103 7.103 7.737 -0.634 RESID 192 (K): N 120.596 120.596 119.774 0.822 RESID 192 (K): CA 60.087 60.087 59.711 0.377 RESID 192 (K): H 8.213 8.213 7.867 0.346 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.140 0.078 RESID 194 (A): N 121.240 121.240 121.942 -0.702 RESID 194 (A): CA 54.811 54.811 55.124 -0.313 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.851 -0.842 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.259 -0.340 RESID 196 (K): CA 59.454 59.454 59.608 -0.154 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 119.002 -3.704 RESID 197 (K): CA 58.085 58.085 59.016 -0.931 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.165 -1.339 RESID 198 (Q): CA 57.281 57.281 57.246 0.035 RESID 198 (Q): H 7.315 7.315 7.688 -0.373 RESID 199 (L): N 117.828 117.828 122.473 -4.645 RESID 199 (L): CA 51.380 51.380 52.098 -0.718 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 63.390 0.137 RESID 201 (G): N 108.409 108.409 107.510 0.899 RESID 201 (G): CA 44.297 44.297 44.965 -0.668 RESID 201 (G): H 8.370 8.370 7.859 0.511 RESID 202 (V): N 120.044 120.044 123.489 -3.445 RESID 202 (V): CA 61.298 61.298 60.942 0.356 RESID 202 (V): H 8.050 8.050 8.434 -0.384 RESID 203 (K): N 124.891 124.891 119.365 5.526 RESID 203 (K): CA 55.636 55.636 57.743 -2.107 RESID 203 (K): H 8.350 8.350 8.536 -0.186 RESID 204 (S): N 117.895 117.895 115.466 2.429 RESID 204 (S): CA 57.849 57.849 57.043 0.806 RESID 204 (S): H 8.375 8.375 8.389 -0.014 RESID 205 (E): N 123.136 123.136 120.238 2.898 RESID 205 (E): CA 56.237 56.237 55.841 0.396 RESID 205 (E): H 8.516 8.516 8.507 0.009 RESID 206 (G): N 109.546 109.546 113.506 -3.960 RESID 206 (G): CA 44.867 44.867 45.752 -0.885 RESID 206 (G): H 8.378 8.378 8.695 -0.317 RESID 207 (K): N 120.795 120.795 118.179 2.616 RESID 207 (K): CA 55.675 55.675 56.951 -1.276 RESID 207 (K): H 8.120 8.120 8.289 -0.169 RESID 208 (R): N 122.719 122.719 121.529 1.190 RESID 208 (R): CA 55.610 55.610 57.502 -1.892 RESID 208 (R): H 8.403 8.403 8.247 0.156 RESID 209 (K): N 122.771 122.771 124.405 -1.634 RESID 209 (K): CA 56.294 56.294 56.386 -0.092 RESID 209 (K): H 8.344 8.344 8.402 -0.058 RESID 210 (G): N 110.488 110.488 111.511 -1.023 RESID 210 (G): CA 45.060 45.060 44.643 0.417 RESID 210 (G): H 8.587 8.587 8.411 0.176 RESID 211 (D): N 120.011 120.011 122.671 -2.660 RESID 211 (D): CA 53.933 53.933 53.461 0.472 RESID 211 (D): H 8.192 8.192 7.765 0.427 RESID 212 (E): N 120.328 120.328 120.604 -0.276 RESID 212 (E): CA 56.435 56.435 56.574 -0.139 RESID 212 (E): H 8.386 8.386 8.628 -0.242 RESID 213 (V): N 119.504 119.504 122.881 -3.377 RESID 213 (V): CA 61.539 61.539 63.124 -1.585 RESID 213 (V): H 8.070 8.070 7.752 0.318 N HA C CA CB H RESID 4 (S): 5.684 ----- ----- 0.455 ----- 0.667 RESID 5 (S): 1.941 ----- ----- -1.395 ----- -0.145 RESID 6 (D): -2.949 ----- ----- -0.245 ----- -0.247 RESID 7 (K): 0.716 ----- ----- -1.078 ----- 0.404 RESID 8 (L): 1.152 ----- ----- -0.043 ----- 0.060 RESID 9 (Y): -5.437 ----- ----- -2.300 ----- -0.740 RESID 10 (R): 0.271 ----- ----- -0.682 ----- -0.531 RESID 11 (V): -1.848 ----- ----- -1.537 ----- 0.108 RESID 12 (E): -4.915 ----- ----- -0.518 ----- 0.033 RESID 13 (Y): -1.886 ----- ----- -0.638 ----- -0.551 RESID 14 (A): -1.768 ----- ----- 0.874 ----- 0.649 RESID 15 (K): -1.788 ----- ----- -0.475 ----- -1.947 RESID 16 (S): 3.799 ----- ----- 0.043 ----- 0.316 RESID 17 (G): 2.323 ----- ----- 0.112 ----- 0.431 RESID 18 (R): -4.662 ----- ----- -0.090 ----- 0.919 RESID 19 (A): 0.956 ----- ----- -0.514 ----- 0.706 RESID 20 (S): -1.324 ----- ----- 0.092 ----- 0.288 RESID 21 (C): -0.251 ----- ----- -1.800 ----- -0.662 RESID 22 (K): -0.887 ----- ----- -1.605 ----- 0.399 RESID 23 (K): 2.112 ----- ----- -0.918 ----- 1.070 RESID 24 (C): 0.061 ----- ----- 0.933 ----- 0.017 RESID 25 (S): 2.214 ----- ----- 0.825 ----- -0.183 RESID 26 (E): -1.918 ----- ----- -1.627 ----- 0.683 RESID 27 (S): 0.525 ----- ----- 0.057 ----- 0.054 RESID 28 (I): 3.066 ----- ----- -0.483 ----- -0.618 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.666 ----- ----- -0.186 ----- 0.428 RESID 31 (D): 0.005 ----- ----- 1.098 ----- 0.217 RESID 32 (S): 1.090 ----- ----- 0.091 ----- 0.140 RESID 33 (L): -2.424 ----- ----- 0.379 ----- 0.100 RESID 34 (R): 0.127 ----- ----- -0.569 ----- 0.493 RESID 35 (M): -0.709 ----- ----- -1.347 ----- -0.100 RESID 36 (A): 1.480 ----- ----- -0.752 ----- 0.647 RESID 37 (I): -6.163 ----- ----- -0.010 ----- -0.167 RESID 38 (M): -4.505 ----- ----- -4.242 ----- -0.302 RESID 39 (V): 0.029 ----- ----- -1.664 ----- 0.913 RESID 40 (Q): -1.734 ----- ----- -0.833 ----- -0.283 RESID 42 (P): ----- ----- ----- -1.978 ----- ----- RESID 43 (M): -0.489 ----- ----- 0.391 ----- 0.343 RESID 44 (F): 1.390 ----- ----- -0.826 ----- 0.025 RESID 45 (D): -3.991 ----- ----- -2.038 ----- -0.221 RESID 46 (G): -0.550 ----- ----- -0.491 ----- -0.522 RESID 47 (K): -4.353 ----- ----- -0.994 ----- -0.223 RESID 48 (V): -8.539 ----- ----- -1.777 ----- 0.285 RESID 49 (P): ----- ----- ----- 0.057 ----- ----- RESID 50 (H): 1.202 ----- ----- -1.187 ----- 1.075 RESID 51 (W): -2.884 ----- ----- 0.361 ----- 0.607 RESID 52 (Y): -1.407 ----- ----- -1.300 ----- 0.154 RESID 53 (H): -1.919 ----- ----- 1.430 ----- 0.434 RESID 54 (F): -1.245 ----- ----- 0.975 ----- 0.228 RESID 55 (S): -5.880 ----- ----- -0.373 ----- 0.543 RESID 56 (C): -1.859 ----- ----- 0.492 ----- -1.296 RESID 57 (F): -4.209 ----- ----- -0.935 ----- -0.200 RESID 58 (W): -0.141 ----- ----- -1.732 ----- -1.176 RESID 59 (K): -2.549 ----- ----- -1.296 ----- -0.145 RESID 60 (V): -3.295 ----- ----- -0.735 ----- -0.402 RESID 61 (G): -1.668 ----- ----- 0.795 ----- -0.037 RESID 62 (H): -1.749 ----- ----- -1.246 ----- 0.309 RESID 63 (S): 0.183 ----- ----- -0.281 ----- -0.158 RESID 64 (I): 2.475 ----- ----- -0.915 ----- -0.014 RESID 65 (R): -1.196 ----- ----- 0.154 ----- 0.224 RESID 66 (H): -3.741 ----- ----- -0.865 ----- 0.943 RESID 67 (P): ----- ----- ----- -0.069 ----- ----- RESID 68 (D): -5.601 ----- ----- -1.403 ----- 0.175 RESID 69 (V): 1.208 ----- ----- -1.014 ----- -0.046 RESID 70 (E): -2.665 ----- ----- -0.064 ----- 0.017 RESID 71 (V): -1.897 ----- ----- -0.812 ----- -0.097 RESID 72 (D): 2.790 ----- ----- 0.523 ----- 0.064 RESID 73 (G): -0.525 ----- ----- -1.232 ----- -0.088 RESID 74 (F): -0.595 ----- ----- 0.487 ----- -0.056 RESID 75 (S): -3.572 ----- ----- -0.491 ----- -0.158 RESID 76 (E): -1.131 ----- ----- -0.318 ----- -0.126 RESID 77 (L): -1.672 ----- ----- -0.930 ----- -0.223 RESID 78 (R): -0.728 ----- ----- 0.362 ----- 0.211 RESID 79 (W): -0.170 ----- ----- 0.774 ----- 0.050 RESID 80 (D): -0.339 ----- ----- -0.701 ----- 0.297 RESID 81 (D): -0.958 ----- ----- -0.317 ----- -0.485 RESID 82 (Q): 2.154 ----- ----- 0.451 ----- 0.374 RESID 83 (Q): -3.910 ----- ----- -0.548 ----- -0.091 RESID 84 (K): -1.372 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.059 ----- ----- -0.598 ----- 0.290 RESID 86 (K): -2.250 ----- ----- 0.078 ----- 0.252 RESID 87 (K): -1.524 ----- ----- -1.160 ----- 0.344 RESID 88 (T): 0.187 ----- ----- 0.230 ----- -0.261 RESID 89 (A): 1.905 ----- ----- -0.053 ----- 0.235 RESID 90 (E): -2.154 ----- ----- -0.334 ----- 0.250 RESID 91 (A): -1.335 ----- ----- -0.676 ----- -0.248 RESID 92 (G): -1.656 ----- ----- 1.030 ----- -0.152 RESID 93 (G): -1.154 ----- ----- -0.235 ----- -0.332 RESID 94 (V): -3.310 ----- ----- -1.808 ----- -0.427 RESID 95 (T): 5.878 ----- ----- -0.227 ----- 0.641 RESID 96 (G): 0.355 ----- ----- -0.598 ----- -0.184 RESID 97 (K): 1.733 ----- ----- -0.177 ----- -0.092 RESID 98 (G): 3.063 ----- ----- -0.230 ----- 0.359 RESID 99 (Q): -4.165 ----- ----- 0.133 ----- -0.006 RESID 100 (D): -4.152 ----- ----- -0.042 ----- -0.172 RESID 101 (G): -2.262 ----- ----- 0.430 ----- -0.158 RESID 102 (I): -3.683 ----- ----- -0.085 ----- -0.465 RESID 103 (G): -1.389 ----- ----- 0.607 ----- 0.298 RESID 104 (S): -1.460 ----- ----- -0.383 ----- -0.100 RESID 105 (K): 1.859 ----- ----- -0.171 ----- 0.403 RESID 106 (A): 1.082 ----- ----- -0.564 ----- -0.078 RESID 107 (E): -1.096 ----- ----- -0.379 ----- -0.099 RESID 108 (K): -1.141 ----- ----- 1.196 ----- 0.169 RESID 109 (T): -2.562 ----- ----- -1.000 ----- -0.310 RESID 110 (L): -0.592 ----- ----- -0.776 ----- 0.650 RESID 111 (G): -1.680 ----- ----- 0.448 ----- -0.138 RESID 112 (D): -3.293 ----- ----- -0.362 ----- 0.562 RESID 113 (F): -2.304 ----- ----- -0.003 ----- -0.258 RESID 114 (A): -0.832 ----- ----- 0.156 ----- -0.428 RESID 115 (A): -4.011 ----- ----- -0.556 ----- 0.081 RESID 116 (E): -6.198 ----- ----- -0.606 ----- 0.349 RESID 117 (Y): -2.834 ----- ----- -0.353 ----- -0.503 RESID 118 (A): -1.769 ----- ----- 0.580 ----- 0.592 RESID 119 (K): -2.279 ----- ----- -0.496 ----- -1.990 RESID 120 (S): 3.878 ----- ----- -0.281 ----- 0.170 RESID 122 (R): -4.590 ----- ----- 0.143 ----- 1.113 RESID 123 (S): 3.780 ----- ----- -0.295 ----- 1.759 RESID 124 (T): 3.651 ----- ----- -0.158 ----- 0.790 RESID 125 (C): -0.083 ----- ----- -1.394 ----- -0.231 RESID 126 (K): 0.798 ----- ----- -1.345 ----- 0.526 RESID 127 (G): 4.151 ----- ----- -0.486 ----- 1.481 RESID 128 (C): 2.054 ----- ----- 0.770 ----- 0.408 RESID 129 (M): -0.138 ----- ----- -0.095 ----- -0.081 RESID 130 (E): -0.919 ----- ----- -1.170 ----- 0.825 RESID 131 (K): -3.286 ----- ----- -0.873 ----- 0.012 RESID 132 (I): -2.429 ----- ----- -0.530 ----- 0.149 RESID 133 (E): 1.752 ----- ----- 1.088 ----- 0.160 RESID 134 (K): -1.219 ----- ----- -0.130 ----- -0.322 RESID 135 (G): -1.333 ----- ----- -0.017 ----- 0.012 RESID 136 (Q): -2.675 ----- ----- -1.710 ----- -0.192 RESID 137 (V): -0.443 ----- ----- 0.492 ----- 0.125 RESID 138 (R): -3.122 ----- ----- -0.980 ----- 0.376 RESID 139 (L): -0.163 ----- ----- -0.717 ----- 0.180 RESID 140 (S): 3.084 ----- ----- -2.732 ----- 0.540 RESID 141 (K): -6.322 ----- ----- 0.214 ----- -0.411 RESID 142 (K): -1.322 ----- ----- -2.665 ----- -0.277 RESID 143 (M): -0.913 ----- ----- 0.030 ----- 0.352 RESID 144 (V): 0.171 ----- ----- 1.035 ----- -0.354 RESID 145 (D): 2.435 ----- ----- -1.338 ----- 1.175 RESID 146 (P): ----- -0.151 ----- -0.226 ----- ----- RESID 147 (E): -1.372 ----- ----- -0.810 ----- -0.196 RESID 148 (K): -1.266 ----- ----- 0.051 ----- 0.313 RESID 149 (P): ----- -0.152 ----- 0.593 ----- ----- RESID 150 (Q): 4.182 ----- ----- -0.328 ----- 0.980 RESID 151 (L): -3.083 ----- ----- -1.297 ----- -0.321 RESID 152 (G): -1.832 ----- ----- -0.504 ----- -0.000 RESID 153 (M): -0.364 ----- ----- -0.591 ----- 0.023 RESID 154 (I): -3.976 ----- ----- -0.275 ----- -0.520 RESID 155 (D): -9.349 ----- ----- 1.294 ----- -0.598 RESID 156 (R): -0.713 ----- ----- -0.347 ----- -0.365 RESID 157 (W): -3.509 ----- ----- 0.324 ----- 0.279 RESID 158 (Y): 0.060 ----- ----- -1.471 ----- 0.654 RESID 159 (H): -0.784 ----- ----- 1.857 ----- 1.264 RESID 160 (P): ----- -0.095 ----- 1.413 ----- ----- RESID 161 (G): -5.455 ----- ----- -0.622 ----- 0.597 RESID 162 (C): 0.570 ----- ----- -0.132 ----- -1.032 RESID 163 (F): 2.826 ----- ----- -0.916 ----- 0.024 RESID 164 (V): -3.717 ----- ----- 0.082 ----- -0.116 RESID 165 (K): -1.230 ----- ----- -0.574 ----- -0.444 RESID 166 (N): -0.072 ----- ----- -0.031 ----- -0.237 RESID 167 (R): -0.933 ----- ----- 0.373 ----- -0.377 RESID 168 (E): -1.006 ----- ----- -0.393 ----- -0.122 RESID 169 (E): 2.842 ----- ----- 0.417 ----- 0.061 RESID 170 (L): -0.696 ----- ----- 0.160 ----- 0.090 RESID 171 (G): 1.117 ----- ----- -0.256 ----- 0.149 RESID 172 (F): 2.452 ----- ----- 1.694 ----- -0.024 RESID 173 (R): 1.549 ----- ----- -0.836 ----- -1.663 RESID 174 (P): ----- -0.315 ----- 0.102 ----- ----- RESID 175 (E): -4.351 ----- ----- -0.374 ----- 0.430 RESID 176 (Y): 2.992 ----- ----- -5.841 ----- 0.437 RESID 177 (S): -4.308 ----- ----- -0.629 ----- -1.498 RESID 178 (A): -2.441 ----- ----- -1.391 ----- -0.091 RESID 179 (S): -5.039 ----- ----- -0.907 ----- -0.788 RESID 180 (Q): -0.958 ----- ----- 0.280 ----- 0.271 RESID 181 (L): -1.978 ----- ----- -0.140 ----- 0.161 RESID 182 (K): 3.399 ----- ----- 0.598 ----- 0.349 RESID 183 (G): -0.991 ----- ----- -0.489 ----- 0.223 RESID 184 (F): -0.464 ----- ----- -0.385 ----- -0.020 RESID 185 (S): -6.911 ----- ----- -0.835 ----- -0.448 RESID 186 (L): -1.153 ----- ----- 0.253 ----- 0.013 RESID 187 (L): -1.269 ----- ----- 0.378 ----- -0.147 RESID 188 (A): -1.779 ----- ----- -0.392 ----- 0.364 RESID 189 (T): 1.164 ----- ----- -0.266 ----- 0.316 RESID 190 (E): -1.775 ----- ----- -0.348 ----- 0.853 RESID 191 (D): -0.701 ----- ----- -0.293 ----- -0.634 RESID 192 (K): 0.822 ----- ----- 0.377 ----- 0.346 RESID 193 (E): -3.881 ----- ----- -0.862 ----- 0.078 RESID 194 (A): -0.702 ----- ----- -0.313 ----- -0.070 RESID 195 (L): -0.842 ----- ----- -0.587 ----- 0.361 RESID 196 (K): -0.340 ----- ----- -0.154 ----- 0.262 RESID 197 (K): -3.704 ----- ----- -0.931 ----- -0.508 RESID 198 (Q): -1.339 ----- ----- 0.035 ----- -0.373 RESID 199 (L): -4.645 ----- ----- -0.718 ----- -0.259 RESID 200 (P): ----- ----- ----- 0.137 ----- ----- RESID 201 (G): 0.899 ----- ----- -0.668 ----- 0.511 RESID 202 (V): -3.445 ----- ----- 0.356 ----- -0.384 RESID 203 (K): 5.526 ----- ----- -2.107 ----- -0.186 RESID 204 (S): 2.429 ----- ----- 0.806 ----- -0.014 RESID 205 (E): 2.898 ----- ----- 0.396 ----- 0.009 RESID 206 (G): -3.960 ----- ----- -0.885 ----- -0.317 RESID 207 (K): 2.616 ----- ----- -1.276 ----- -0.169 RESID 208 (R): 1.190 ----- ----- -1.892 ----- 0.156 RESID 209 (K): -1.634 ----- ----- -0.092 ----- -0.058 RESID 210 (G): -1.023 ----- ----- 0.417 ----- 0.176 RESID 211 (D): -2.660 ----- ----- 0.472 ----- 0.427 RESID 212 (E): -0.276 ----- ----- -0.139 ----- -0.242 RESID 213 (V): -3.377 ----- ----- -1.585 ----- 0.318 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 199 Average Difference: 0.971 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 4 Average Difference: 0.178 +/- 0.095 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: 1.010 ppm Count: 209 Average Difference: 0.402 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 199 Average Difference: -0.045 +/- 0.523 ppm ############################################################################ For conformer 68: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.205 -0.156 RESID 4 (S): N 117.200 117.200 114.419 2.781 RESID 4 (S): CA 58.033 58.033 58.345 -0.312 RESID 4 (S): H 8.517 8.517 7.899 0.618 RESID 5 (S): N 117.200 117.200 114.726 2.474 RESID 5 (S): CA 57.862 57.862 59.046 -1.184 RESID 5 (S): H 8.360 8.360 7.860 0.500 RESID 6 (D): N 122.367 122.367 120.049 2.318 RESID 6 (D): CA 53.834 53.834 54.771 -0.937 RESID 6 (D): H 8.319 8.319 8.459 -0.140 RESID 7 (K): N 120.499 120.499 119.144 1.355 RESID 7 (K): CA 55.812 55.812 56.828 -1.016 RESID 7 (K): H 8.147 8.147 7.753 0.394 RESID 8 (L): N 123.053 123.053 120.986 2.067 RESID 8 (L): CA 55.461 55.461 54.542 0.919 RESID 8 (L): H 8.763 8.763 8.612 0.151 RESID 9 (Y): N 110.539 110.539 116.715 -6.176 RESID 9 (Y): CA 53.925 53.925 56.392 -2.467 RESID 9 (Y): H 6.704 6.704 7.444 -0.740 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.754 -0.670 RESID 10 (R): H 8.290 8.290 8.825 -0.535 RESID 11 (V): N 122.794 122.794 124.666 -1.872 RESID 11 (V): CA 58.094 58.094 59.644 -1.550 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.224 -4.957 RESID 12 (E): CA 54.241 54.241 54.763 -0.522 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.285 -1.902 RESID 13 (Y): CA 56.812 56.812 57.443 -0.631 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.358 -1.776 RESID 14 (A): CA 53.921 53.921 53.052 0.869 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.676 -0.490 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.008 3.786 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.688 2.290 RESID 17 (G): CA 45.130 45.130 45.022 0.108 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.862 -4.668 RESID 18 (R): CA 56.180 56.180 56.283 -0.103 RESID 18 (R): H 8.473 8.473 7.577 0.896 RESID 19 (A): N 123.894 123.894 122.930 0.964 RESID 19 (A): CA 51.704 51.704 52.216 -0.512 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.973 -1.281 RESID 20 (S): CA 56.681 56.681 56.604 0.077 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.218 0.055 RESID 21 (C): CA 57.694 57.694 59.461 -1.767 RESID 21 (C): H 8.043 8.043 8.718 -0.675 RESID 22 (K): N 128.187 128.187 129.212 -1.025 RESID 22 (K): CA 55.880 55.880 57.599 -1.719 RESID 22 (K): H 8.556 8.556 8.150 0.406 RESID 23 (K): N 121.212 121.212 119.128 2.084 RESID 23 (K): CA 57.076 57.076 58.055 -0.979 RESID 23 (K): H 8.954 8.954 7.873 1.081 RESID 24 (C): N 116.990 116.990 116.891 0.099 RESID 24 (C): CA 58.788 58.788 57.855 0.933 RESID 24 (C): H 8.159 8.159 8.138 0.021 RESID 25 (S): N 116.069 116.069 113.924 2.145 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.478 -1.878 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.555 0.694 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.792 0.042 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.557 3.038 RESID 28 (I): CA 58.173 58.173 58.668 -0.495 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.407 1.656 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.022 -0.002 RESID 31 (D): CA 57.374 57.374 56.269 1.105 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.686 1.060 RESID 32 (S): CA 58.427 58.427 58.358 0.069 RESID 32 (S): H 7.906 7.906 7.771 0.135 RESID 33 (L): N 123.097 123.097 125.553 -2.456 RESID 33 (L): CA 55.794 55.794 55.427 0.367 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.471 0.117 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.351 -0.744 RESID 35 (M): CA 53.003 53.003 54.396 -1.393 RESID 35 (M): H 8.521 8.521 8.661 -0.140 RESID 36 (A): N 123.494 123.494 122.090 1.404 RESID 36 (A): CA 49.299 49.299 50.056 -0.757 RESID 36 (A): H 9.440 9.440 8.818 0.622 RESID 37 (I): N 116.136 116.136 122.207 -6.071 RESID 37 (I): CA 59.805 59.805 59.617 0.188 RESID 37 (I): H 7.849 7.849 8.045 -0.196 RESID 38 (M): N 125.094 125.094 128.902 -3.808 RESID 38 (M): CA 52.292 52.292 56.708 -4.416 RESID 38 (M): H 8.242 8.242 8.553 -0.311 RESID 39 (V): N 121.400 121.400 122.908 -1.508 RESID 39 (V): CA 59.383 59.383 59.219 0.164 RESID 39 (V): H 8.523 8.523 8.165 0.358 RESID 40 (Q): N 123.935 123.935 126.450 -2.515 RESID 40 (Q): CA 55.578 55.578 56.097 -0.519 RESID 40 (Q): H 8.402 8.402 8.672 -0.270 RESID 42 (P): CA 62.881 62.881 64.876 -1.994 RESID 43 (M): N 116.094 116.094 116.354 -0.260 RESID 43 (M): CA 55.596 55.596 55.913 -0.317 RESID 43 (M): H 8.014 8.014 7.659 0.355 RESID 44 (F): N 115.285 115.285 113.365 1.920 RESID 44 (F): CA 54.826 54.826 55.399 -0.573 RESID 44 (F): H 7.038 7.038 7.053 -0.015 RESID 45 (D): N 118.794 118.794 122.973 -4.179 RESID 45 (D): CA 53.162 53.162 56.019 -2.857 RESID 45 (D): H 8.373 8.373 8.693 -0.320 RESID 46 (G): N 110.990 110.990 110.845 0.145 RESID 46 (G): CA 44.234 44.234 44.724 -0.490 RESID 46 (G): H 7.382 7.382 7.891 -0.509 RESID 47 (K): N 116.894 116.894 121.716 -4.822 RESID 47 (K): CA 54.030 54.030 55.106 -1.076 RESID 47 (K): H 8.049 8.049 8.289 -0.240 RESID 48 (V): N 116.436 116.436 124.252 -7.816 RESID 48 (V): CA 56.703 56.703 58.350 -1.647 RESID 48 (V): H 8.920 8.920 8.777 0.143 RESID 49 (P): CA 61.596 61.596 61.334 0.262 RESID 50 (H): N 124.294 124.294 123.067 1.227 RESID 50 (H): CA 53.907 53.907 55.072 -1.165 RESID 50 (H): H 8.678 8.678 7.631 1.047 RESID 51 (W): N 121.479 121.479 124.446 -2.967 RESID 51 (W): CA 57.129 57.129 56.819 0.310 RESID 51 (W): H 8.756 8.756 8.178 0.578 RESID 52 (Y): N 114.163 114.163 115.654 -1.491 RESID 52 (Y): CA 56.066 56.066 57.398 -1.332 RESID 52 (Y): H 9.313 9.313 9.206 0.107 RESID 53 (H): N 118.763 118.763 120.705 -1.942 RESID 53 (H): CA 59.604 59.604 58.153 1.451 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.316 -1.278 RESID 54 (F): CA 63.458 63.458 62.479 0.979 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.960 -5.982 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.652 0.518 RESID 56 (C): N 119.739 119.739 121.574 -1.835 RESID 56 (C): CA 62.790 62.790 62.265 0.525 RESID 56 (C): H 7.016 7.016 8.303 -1.287 RESID 57 (F): N 117.761 117.761 121.685 -3.924 RESID 57 (F): CA 60.929 60.929 61.662 -0.733 RESID 57 (F): H 8.017 8.017 8.137 -0.120 RESID 58 (W): N 114.702 114.702 114.062 0.640 RESID 58 (W): CA 56.453 56.453 57.975 -1.522 RESID 58 (W): H 6.496 6.496 7.501 -1.005 RESID 59 (K): N 117.393 117.393 118.386 -0.993 RESID 59 (K): CA 56.514 56.514 57.699 -1.185 RESID 59 (K): H 7.539 7.539 7.568 -0.029 RESID 60 (V): N 114.682 114.682 117.596 -2.914 RESID 60 (V): CA 62.105 62.105 62.367 -0.262 RESID 60 (V): H 7.072 7.072 7.339 -0.267 RESID 61 (G): N 105.827 105.827 106.786 -0.959 RESID 61 (G): CA 45.394 45.394 44.556 0.838 RESID 61 (G): H 7.428 7.428 7.350 0.078 RESID 62 (H): N 119.294 119.294 119.461 -0.167 RESID 62 (H): CA 55.540 55.540 55.378 0.162 RESID 62 (H): H 7.560 7.560 7.377 0.183 RESID 63 (S): N 116.800 116.800 117.218 -0.418 RESID 63 (S): CA 57.052 57.052 57.733 -0.680 RESID 63 (S): H 8.374 8.374 8.429 -0.055 RESID 64 (I): N 125.724 125.724 122.027 3.697 RESID 64 (I): CA 60.192 60.192 61.374 -1.183 RESID 64 (I): H 8.765 8.765 8.668 0.097 RESID 65 (R): N 126.352 126.352 127.767 -1.415 RESID 65 (R): CA 56.787 56.787 57.006 -0.219 RESID 65 (R): H 8.989 8.989 8.780 0.209 RESID 66 (H): N 115.852 115.852 117.135 -1.283 RESID 66 (H): CA 51.801 51.801 52.634 -0.833 RESID 66 (H): H 8.828 8.828 7.873 0.955 RESID 67 (P): CA 65.218 65.218 65.308 -0.090 RESID 68 (D): N 110.757 110.757 116.168 -5.411 RESID 68 (D): CA 54.924 54.924 56.375 -1.451 RESID 68 (D): H 8.534 8.534 8.340 0.194 RESID 69 (V): N 114.622 114.622 113.286 1.336 RESID 69 (V): CA 62.228 62.228 63.281 -1.053 RESID 69 (V): H 7.165 7.165 7.186 -0.021 RESID 70 (E): N 115.759 115.759 118.392 -2.633 RESID 70 (E): CA 57.436 57.436 57.487 -0.051 RESID 70 (E): H 7.841 7.841 7.822 0.019 RESID 71 (V): N 117.015 117.015 118.905 -1.890 RESID 71 (V): CA 60.245 60.245 61.042 -0.797 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.657 2.775 RESID 72 (D): CA 55.707 55.707 55.205 0.502 RESID 72 (D): H 9.015 9.015 8.948 0.067 RESID 73 (G): N 112.946 112.946 113.508 -0.562 RESID 73 (G): CA 44.920 44.920 46.137 -1.217 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.151 -0.618 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.683 -3.529 RESID 75 (S): CA 60.174 60.174 60.657 -0.483 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.291 -0.304 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.926 -1.691 RESID 77 (L): CA 53.829 53.829 54.755 -0.926 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.742 -0.736 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.720 -0.156 RESID 79 (W): CA 61.693 61.693 60.929 0.764 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.691 -0.966 RESID 81 (D): CA 56.611 56.611 56.929 -0.318 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.136 2.140 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.748 0.365 RESID 83 (Q): N 114.743 114.743 118.640 -3.897 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.687 -0.089 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.995 2.058 RESID 85 (V): CA 67.173 67.173 67.772 -0.599 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.027 -1.505 RESID 87 (K): CA 58.507 58.507 59.651 -1.144 RESID 87 (K): H 8.643 8.643 8.295 0.348 RESID 88 (T): N 116.017 116.017 115.317 0.700 RESID 88 (T): CA 66.081 66.081 65.531 0.550 RESID 88 (T): H 7.837 7.837 8.139 -0.302 RESID 89 (A): N 123.210 123.210 122.480 0.730 RESID 89 (A): CA 54.197 54.197 54.350 -0.153 RESID 89 (A): H 7.830 7.830 7.701 0.129 RESID 90 (E): N 116.765 116.765 118.918 -2.153 RESID 90 (E): CA 57.866 57.866 57.572 0.294 RESID 90 (E): H 7.712 7.712 7.464 0.248 RESID 91 (A): N 120.568 120.568 121.990 -1.422 RESID 91 (A): CA 52.512 52.512 53.154 -0.642 RESID 91 (A): H 7.473 7.473 7.670 -0.197 RESID 92 (G): N 106.372 106.372 109.435 -3.063 RESID 92 (G): CA 45.200 45.200 44.947 0.253 RESID 92 (G): H 7.896 7.896 8.228 -0.332 RESID 93 (G): N 106.355 106.355 110.382 -4.027 RESID 93 (G): CA 44.404 44.404 46.035 -1.631 RESID 93 (G): H 7.772 7.772 8.314 -0.542 RESID 94 (V): N 118.147 118.147 119.283 -1.136 RESID 94 (V): CA 61.921 61.921 62.472 -0.551 RESID 94 (V): H 7.838 7.838 8.034 -0.196 RESID 95 (T): N 116.905 116.905 116.897 0.008 RESID 95 (T): CA 61.544 61.544 63.540 -1.996 RESID 95 (T): H 8.147 8.147 7.828 0.319 RESID 96 (G): N 110.815 110.815 113.351 -2.536 RESID 96 (G): CA 44.858 44.858 45.043 -0.185 RESID 96 (G): H 8.318 8.318 8.522 -0.204 RESID 97 (K): N 120.781 120.781 122.251 -1.470 RESID 97 (K): CA 55.966 55.966 55.232 0.734 RESID 97 (K): H 8.245 8.245 8.235 0.010 RESID 98 (G): N 109.911 109.911 110.050 -0.139 RESID 98 (G): CA 45.016 45.016 45.669 -0.653 RESID 98 (G): H 8.485 8.485 8.642 -0.157 RESID 99 (Q): N 119.745 119.745 122.520 -2.775 RESID 99 (Q): CA 55.478 55.478 55.928 -0.450 RESID 99 (Q): H 8.291 8.291 8.528 -0.237 RESID 100 (D): N 120.767 120.767 117.777 2.990 RESID 100 (D): CA 54.258 54.258 54.350 -0.092 RESID 100 (D): H 8.372 8.372 8.417 -0.045 RESID 101 (G): N 108.642 108.642 108.340 0.302 RESID 101 (G): CA 45.087 45.087 45.211 -0.124 RESID 101 (G): H 8.273 8.273 8.065 0.208 RESID 102 (I): N 119.653 119.653 117.093 2.560 RESID 102 (I): CA 61.114 61.114 59.542 1.571 RESID 102 (I): H 7.990 7.990 7.684 0.306 RESID 103 (G): N 112.288 112.288 108.722 3.566 RESID 103 (G): CA 44.990 44.990 45.060 -0.070 RESID 103 (G): H 8.517 8.517 8.073 0.444 RESID 104 (S): N 115.552 115.552 118.908 -3.356 RESID 104 (S): CA 58.120 58.120 58.698 -0.578 RESID 104 (S): H 8.163 8.163 8.525 -0.362 RESID 105 (K): N 122.601 122.601 124.553 -1.952 RESID 105 (K): CA 56.058 56.058 57.547 -1.489 RESID 105 (K): H 8.337 8.337 8.398 -0.061 RESID 106 (A): N 124.219 124.219 120.755 3.464 RESID 106 (A): CA 52.213 52.213 52.081 0.132 RESID 106 (A): H 8.153 8.153 7.764 0.389 RESID 107 (E): N 119.472 119.472 122.298 -2.826 RESID 107 (E): CA 55.794 55.794 57.026 -1.232 RESID 107 (E): H 8.239 8.239 8.719 -0.480 RESID 108 (K): N 123.677 123.677 122.950 0.727 RESID 108 (K): CA 56.383 56.383 57.069 -0.686 RESID 108 (K): H 8.605 8.605 8.271 0.334 RESID 109 (T): N 115.958 115.958 120.526 -4.568 RESID 109 (T): CA 62.041 62.041 61.498 0.543 RESID 109 (T): H 8.021 8.021 8.255 -0.234 RESID 110 (L): N 127.056 127.056 126.986 0.070 RESID 110 (L): CA 54.258 54.258 55.290 -1.032 RESID 110 (L): H 8.920 8.920 8.407 0.513 RESID 111 (G): N 106.863 106.863 108.599 -1.736 RESID 111 (G): CA 45.622 45.622 45.384 0.238 RESID 111 (G): H 8.418 8.418 8.511 -0.093 RESID 112 (D): N 115.365 115.365 118.993 -3.628 RESID 112 (D): CA 53.565 53.565 53.721 -0.156 RESID 112 (D): H 8.680 8.680 8.172 0.508 RESID 113 (F): N 115.749 115.749 117.897 -2.148 RESID 113 (F): CA 56.112 56.112 56.199 -0.087 RESID 113 (F): H 7.232 7.232 7.519 -0.287 RESID 114 (A): N 123.603 123.603 124.564 -0.961 RESID 114 (A): CA 50.537 50.537 50.378 0.159 RESID 114 (A): H 8.392 8.392 8.812 -0.420 RESID 115 (A): N 118.473 118.473 122.525 -4.052 RESID 115 (A): CA 50.203 50.203 50.760 -0.557 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.100 -6.253 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.148 -2.849 RESID 117 (Y): CA 57.752 57.752 58.098 -0.346 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.334 -1.748 RESID 118 (A): CA 53.372 53.372 52.789 0.583 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.623 -0.503 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.284 -0.287 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.588 -4.594 RESID 122 (R): CA 56.532 56.532 56.371 0.161 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.218 3.776 RESID 123 (S): CA 57.611 57.611 57.906 -0.295 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.731 3.663 RESID 124 (T): CA 61.652 61.652 61.804 -0.152 RESID 124 (T): H 8.685 8.685 7.896 0.789 RESID 125 (C): N 126.502 126.502 126.566 -0.064 RESID 125 (C): CA 57.197 57.197 58.587 -1.391 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.608 0.786 RESID 126 (K): CA 55.136 55.136 56.502 -1.366 RESID 126 (K): H 8.638 8.638 8.117 0.521 RESID 127 (G): N 111.594 111.594 107.459 4.135 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.661 1.493 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.440 -0.144 RESID 129 (M): CA 56.505 56.505 56.614 -0.109 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.701 -1.167 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.744 -3.272 RESID 131 (K): CA 56.014 56.014 56.892 -0.878 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.679 -2.438 RESID 132 (I): CA 60.376 60.376 60.898 -0.522 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.187 1.743 RESID 133 (E): CA 56.198 56.198 55.123 1.075 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.427 -1.216 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.597 -0.324 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.877 -2.678 RESID 136 (Q): CA 54.504 54.504 56.215 -1.711 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.608 0.481 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.584 -3.114 RESID 138 (R): CA 53.214 53.214 54.206 -0.992 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.765 -0.150 RESID 139 (L): CA 52.424 52.424 53.148 -0.724 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.593 3.173 RESID 140 (S): CA 54.504 54.504 57.186 -2.682 RESID 140 (S): H 9.278 9.278 8.735 0.543 RESID 141 (K): N 118.714 118.714 124.677 -5.963 RESID 141 (K): CA 54.680 54.680 54.507 0.173 RESID 141 (K): H 7.840 7.840 8.132 -0.292 RESID 142 (K): N 126.494 126.494 125.366 1.128 RESID 142 (K): CA 54.522 54.522 57.503 -2.981 RESID 142 (K): H 8.063 8.063 8.170 -0.107 RESID 143 (M): N 119.894 119.894 123.144 -3.250 RESID 143 (M): CA 54.675 54.675 54.346 0.329 RESID 143 (M): H 8.804 8.804 8.773 0.031 RESID 144 (V): N 122.028 122.028 122.133 -0.105 RESID 144 (V): CA 61.645 61.645 60.336 1.309 RESID 144 (V): H 8.193 8.193 8.548 -0.355 RESID 145 (D): N 131.694 131.694 127.599 4.095 RESID 145 (D): CA 50.326 50.326 51.723 -1.397 RESID 145 (D): H 9.811 9.811 8.586 1.225 RESID 146 (P): HA 4.108 4.108 4.247 -0.139 RESID 146 (P): CA 64.107 64.107 64.283 -0.176 RESID 147 (E): N 115.294 115.294 117.077 -1.783 RESID 147 (E): CA 56.541 56.541 57.287 -0.746 RESID 147 (E): H 8.320 8.320 8.260 0.060 RESID 148 (K): N 117.929 117.929 119.569 -1.640 RESID 148 (K): CA 53.097 53.097 52.906 0.192 RESID 148 (K): H 7.660 7.660 7.255 0.405 RESID 149 (P): HA 4.233 4.233 4.375 -0.142 RESID 149 (P): CA 64.886 64.886 64.325 0.561 RESID 150 (Q): N 119.531 119.531 115.656 3.875 RESID 150 (Q): CA 56.883 56.883 57.034 -0.151 RESID 150 (Q): H 9.378 9.378 8.462 0.916 RESID 151 (L): N 117.441 117.441 118.632 -1.191 RESID 151 (L): CA 54.333 54.333 55.628 -1.295 RESID 151 (L): H 7.142 7.142 7.468 -0.326 RESID 152 (G): N 103.991 103.991 105.632 -1.641 RESID 152 (G): CA 44.272 44.272 44.762 -0.490 RESID 152 (G): H 7.441 7.441 7.458 -0.017 RESID 153 (M): N 120.094 120.094 120.981 -0.887 RESID 153 (M): CA 55.456 55.456 56.086 -0.630 RESID 153 (M): H 8.224 8.224 8.250 -0.026 RESID 154 (I): N 121.419 121.419 125.428 -4.009 RESID 154 (I): CA 58.867 58.867 59.178 -0.311 RESID 154 (I): H 8.168 8.168 8.844 -0.676 RESID 155 (D): N 118.739 118.739 128.184 -9.445 RESID 155 (D): CA 55.803 55.803 54.543 1.260 RESID 155 (D): H 7.966 7.966 8.596 -0.630 RESID 156 (R): N 123.603 123.603 124.301 -0.698 RESID 156 (R): CA 54.689 54.689 55.025 -0.336 RESID 156 (R): H 7.803 7.803 8.154 -0.351 RESID 157 (W): N 122.394 122.394 125.924 -3.530 RESID 157 (W): CA 56.769 56.769 56.444 0.326 RESID 157 (W): H 8.527 8.527 8.249 0.278 RESID 158 (Y): N 114.400 114.400 114.347 0.053 RESID 158 (Y): CA 56.389 56.389 57.871 -1.482 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.425 -0.822 RESID 159 (H): CA 57.330 57.330 55.429 1.901 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.709 1.409 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.621 0.586 RESID 162 (C): CA 62.166 62.166 62.295 -0.129 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.025 2.810 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.637 0.022 RESID 164 (V): N 115.858 115.858 119.570 -3.712 RESID 164 (V): CA 66.673 66.673 66.604 0.069 RESID 164 (V): H 8.235 8.235 8.358 -0.123 RESID 165 (K): N 118.473 118.473 119.726 -1.253 RESID 165 (K): CA 58.727 58.727 59.312 -0.585 RESID 165 (K): H 7.511 7.511 7.961 -0.450 RESID 166 (N): N 115.649 115.649 115.696 -0.047 RESID 166 (N): CA 52.635 52.635 52.687 -0.052 RESID 166 (N): H 7.171 7.171 7.416 -0.245 RESID 167 (R): N 119.145 119.145 120.082 -0.937 RESID 167 (R): CA 60.481 60.481 60.117 0.364 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.515 -1.006 RESID 168 (E): CA 59.103 59.103 59.498 -0.395 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 120.311 2.428 RESID 169 (E): CA 58.892 58.892 58.410 0.482 RESID 169 (E): H 8.395 8.395 8.498 -0.103 RESID 170 (L): N 115.955 115.955 116.536 -0.581 RESID 170 (L): CA 54.925 54.925 54.754 0.171 RESID 170 (L): H 7.761 7.761 7.691 0.070 RESID 171 (G): N 106.618 106.618 105.845 0.773 RESID 171 (G): CA 45.188 45.188 45.636 -0.448 RESID 171 (G): H 7.734 7.734 7.611 0.123 RESID 172 (F): N 123.738 123.738 121.302 2.436 RESID 172 (F): CA 57.734 57.734 56.055 1.679 RESID 172 (F): H 8.125 8.125 8.175 -0.050 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.582 -1.657 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.247 -0.084 RESID 175 (E): N 112.619 112.619 116.936 -4.317 RESID 175 (E): CA 56.944 56.944 56.918 0.026 RESID 175 (E): H 8.966 8.966 8.609 0.357 RESID 176 (Y): N 122.386 122.386 119.502 2.884 RESID 176 (Y): CA 52.993 52.993 58.764 -5.771 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.534 -4.282 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.627 -1.501 RESID 178 (A): N 121.897 121.897 124.349 -2.452 RESID 178 (A): CA 53.959 53.959 55.361 -1.403 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.768 -0.876 RESID 179 (S): H 7.450 7.450 8.216 -0.766 RESID 180 (Q): N 118.340 118.340 119.278 -0.938 RESID 180 (Q): CA 55.953 55.953 55.771 0.182 RESID 180 (Q): H 7.598 7.598 7.257 0.341 RESID 181 (L): N 119.508 119.508 121.455 -1.947 RESID 181 (L): CA 55.136 55.136 55.267 -0.131 RESID 181 (L): H 7.652 7.652 7.486 0.166 RESID 182 (K): N 128.519 128.519 125.108 3.411 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.728 0.360 RESID 183 (G): N 113.965 113.965 114.964 -0.999 RESID 183 (G): CA 44.902 44.902 45.392 -0.489 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.304 -0.477 RESID 184 (F): CA 61.614 61.614 61.991 -0.377 RESID 184 (F): H 8.162 8.162 8.180 -0.018 RESID 185 (S): N 107.653 107.653 114.549 -6.896 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.440 0.258 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.089 -1.290 RESID 187 (L): CA 54.130 54.130 53.760 0.370 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.065 -1.813 RESID 188 (A): CA 51.748 51.748 52.145 -0.397 RESID 188 (A): H 8.753 8.753 8.404 0.349 RESID 189 (T): N 118.939 118.939 117.799 1.140 RESID 189 (T): CA 67.109 67.109 67.378 -0.269 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.279 -0.698 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.767 0.829 RESID 192 (K): CA 60.087 60.087 59.708 0.379 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.693 -3.893 RESID 193 (E): CA 58.510 58.510 59.373 -0.864 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.852 -0.843 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.259 -0.340 RESID 196 (K): CA 59.454 59.454 59.604 -0.150 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 118.985 -3.687 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.829 -0.507 RESID 198 (Q): N 115.826 115.826 117.169 -1.343 RESID 198 (Q): CA 57.281 57.281 57.248 0.033 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.457 -4.629 RESID 199 (L): CA 51.380 51.380 52.104 -0.724 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 63.602 -0.075 RESID 201 (G): N 108.409 108.409 108.423 -0.014 RESID 201 (G): CA 44.297 44.297 45.176 -0.879 RESID 201 (G): H 8.370 8.370 8.421 -0.051 RESID 202 (V): N 120.044 120.044 118.406 1.638 RESID 202 (V): CA 61.298 61.298 60.231 1.067 RESID 202 (V): H 8.050 8.050 7.743 0.307 RESID 203 (K): N 124.891 124.891 127.220 -2.329 RESID 203 (K): CA 55.636 55.636 56.434 -0.798 RESID 203 (K): H 8.350 8.350 8.257 0.093 RESID 204 (S): N 117.895 117.895 113.649 4.246 RESID 204 (S): CA 57.849 57.849 58.151 -0.302 RESID 204 (S): H 8.375 8.375 8.592 -0.217 RESID 205 (E): N 123.136 123.136 121.115 2.021 RESID 205 (E): CA 56.237 56.237 55.377 0.860 RESID 205 (E): H 8.516 8.516 8.064 0.452 RESID 206 (G): N 109.546 109.546 109.601 -0.055 RESID 206 (G): CA 44.867 44.867 45.561 -0.694 RESID 206 (G): H 8.378 8.378 8.453 -0.075 RESID 207 (K): N 120.795 120.795 121.804 -1.009 RESID 207 (K): CA 55.675 55.675 56.061 -0.386 RESID 207 (K): H 8.120 8.120 8.247 -0.127 RESID 208 (R): N 122.719 122.719 124.038 -1.319 RESID 208 (R): CA 55.610 55.610 56.026 -0.416 RESID 208 (R): H 8.403 8.403 8.455 -0.052 RESID 209 (K): N 122.771 122.771 120.262 2.509 RESID 209 (K): CA 56.294 56.294 55.969 0.325 RESID 209 (K): H 8.344 8.344 8.310 0.034 RESID 210 (G): N 110.488 110.488 112.055 -1.567 RESID 210 (G): CA 45.060 45.060 45.157 -0.097 RESID 210 (G): H 8.587 8.587 8.426 0.161 RESID 211 (D): N 120.011 120.011 122.357 -2.346 RESID 211 (D): CA 53.933 53.933 53.489 0.444 RESID 211 (D): H 8.192 8.192 8.375 -0.183 RESID 212 (E): N 120.328 120.328 123.284 -2.956 RESID 212 (E): CA 56.435 56.435 56.838 -0.403 RESID 212 (E): H 8.386 8.386 8.755 -0.369 RESID 213 (V): N 119.504 119.504 121.440 -1.936 RESID 213 (V): CA 61.539 61.539 63.545 -2.006 RESID 213 (V): H 8.070 8.070 8.138 -0.068 N HA C CA CB H RESID 4 (S): 2.781 ----- ----- -0.312 ----- 0.618 RESID 5 (S): 2.474 ----- ----- -1.184 ----- 0.500 RESID 6 (D): 2.318 ----- ----- -0.937 ----- -0.140 RESID 7 (K): 1.355 ----- ----- -1.016 ----- 0.394 RESID 8 (L): 2.067 ----- ----- 0.919 ----- 0.151 RESID 9 (Y): -6.176 ----- ----- -2.467 ----- -0.740 RESID 10 (R): 0.282 ----- ----- -0.670 ----- -0.535 RESID 11 (V): -1.872 ----- ----- -1.550 ----- 0.098 RESID 12 (E): -4.957 ----- ----- -0.522 ----- 0.022 RESID 13 (Y): -1.902 ----- ----- -0.631 ----- -0.564 RESID 14 (A): -1.776 ----- ----- 0.869 ----- 0.643 RESID 15 (K): -1.796 ----- ----- -0.490 ----- -1.952 RESID 16 (S): 3.786 ----- ----- 0.036 ----- 0.311 RESID 17 (G): 2.290 ----- ----- 0.108 ----- 0.426 RESID 18 (R): -4.668 ----- ----- -0.103 ----- 0.896 RESID 19 (A): 0.964 ----- ----- -0.512 ----- 0.704 RESID 20 (S): -1.281 ----- ----- 0.077 ----- 0.289 RESID 21 (C): 0.055 ----- ----- -1.767 ----- -0.675 RESID 22 (K): -1.025 ----- ----- -1.719 ----- 0.406 RESID 23 (K): 2.084 ----- ----- -0.979 ----- 1.081 RESID 24 (C): 0.099 ----- ----- 0.933 ----- 0.021 RESID 25 (S): 2.145 ----- ----- 0.821 ----- -0.180 RESID 26 (E): -1.878 ----- ----- -1.631 ----- 0.694 RESID 27 (S): 0.540 ----- ----- 0.042 ----- 0.058 RESID 28 (I): 3.038 ----- ----- -0.495 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.656 ----- ----- -0.188 ----- 0.421 RESID 31 (D): -0.002 ----- ----- 1.105 ----- 0.216 RESID 32 (S): 1.060 ----- ----- 0.069 ----- 0.135 RESID 33 (L): -2.456 ----- ----- 0.367 ----- 0.095 RESID 34 (R): 0.117 ----- ----- -0.593 ----- 0.478 RESID 35 (M): -0.744 ----- ----- -1.393 ----- -0.140 RESID 36 (A): 1.404 ----- ----- -0.757 ----- 0.622 RESID 37 (I): -6.071 ----- ----- 0.188 ----- -0.196 RESID 38 (M): -3.808 ----- ----- -4.416 ----- -0.311 RESID 39 (V): -1.508 ----- ----- 0.164 ----- 0.358 RESID 40 (Q): -2.515 ----- ----- -0.519 ----- -0.270 RESID 42 (P): ----- ----- ----- -1.994 ----- ----- RESID 43 (M): -0.260 ----- ----- -0.317 ----- 0.355 RESID 44 (F): 1.920 ----- ----- -0.573 ----- -0.015 RESID 45 (D): -4.179 ----- ----- -2.857 ----- -0.320 RESID 46 (G): 0.145 ----- ----- -0.490 ----- -0.509 RESID 47 (K): -4.822 ----- ----- -1.076 ----- -0.240 RESID 48 (V): -7.816 ----- ----- -1.647 ----- 0.143 RESID 49 (P): ----- ----- ----- 0.262 ----- ----- RESID 50 (H): 1.227 ----- ----- -1.165 ----- 1.047 RESID 51 (W): -2.967 ----- ----- 0.310 ----- 0.578 RESID 52 (Y): -1.491 ----- ----- -1.332 ----- 0.107 RESID 53 (H): -1.942 ----- ----- 1.451 ----- 0.417 RESID 54 (F): -1.278 ----- ----- 0.979 ----- 0.206 RESID 55 (S): -5.982 ----- ----- -0.463 ----- 0.518 RESID 56 (C): -1.835 ----- ----- 0.525 ----- -1.287 RESID 57 (F): -3.924 ----- ----- -0.733 ----- -0.120 RESID 58 (W): 0.640 ----- ----- -1.522 ----- -1.005 RESID 59 (K): -0.993 ----- ----- -1.185 ----- -0.029 RESID 60 (V): -2.914 ----- ----- -0.262 ----- -0.267 RESID 61 (G): -0.959 ----- ----- 0.838 ----- 0.078 RESID 62 (H): -0.167 ----- ----- 0.162 ----- 0.183 RESID 63 (S): -0.418 ----- ----- -0.680 ----- -0.055 RESID 64 (I): 3.697 ----- ----- -1.183 ----- 0.097 RESID 65 (R): -1.415 ----- ----- -0.219 ----- 0.209 RESID 66 (H): -1.283 ----- ----- -0.833 ----- 0.955 RESID 67 (P): ----- ----- ----- -0.090 ----- ----- RESID 68 (D): -5.411 ----- ----- -1.451 ----- 0.194 RESID 69 (V): 1.336 ----- ----- -1.053 ----- -0.021 RESID 70 (E): -2.633 ----- ----- -0.051 ----- 0.019 RESID 71 (V): -1.890 ----- ----- -0.797 ----- -0.100 RESID 72 (D): 2.775 ----- ----- 0.502 ----- 0.067 RESID 73 (G): -0.562 ----- ----- -1.217 ----- -0.082 RESID 74 (F): -0.618 ----- ----- 0.487 ----- -0.053 RESID 75 (S): -3.529 ----- ----- -0.483 ----- -0.154 RESID 76 (E): -1.136 ----- ----- -0.304 ----- -0.127 RESID 77 (L): -1.691 ----- ----- -0.926 ----- -0.228 RESID 78 (R): -0.736 ----- ----- 0.360 ----- 0.186 RESID 79 (W): -0.156 ----- ----- 0.764 ----- 0.048 RESID 80 (D): -0.342 ----- ----- -0.702 ----- 0.293 RESID 81 (D): -0.966 ----- ----- -0.318 ----- -0.487 RESID 82 (Q): 2.140 ----- ----- 0.444 ----- 0.365 RESID 83 (Q): -3.897 ----- ----- -0.546 ----- -0.089 RESID 84 (K): -1.378 ----- ----- -0.717 ----- -0.547 RESID 85 (V): 2.058 ----- ----- -0.599 ----- 0.288 RESID 86 (K): -2.251 ----- ----- 0.070 ----- 0.249 RESID 87 (K): -1.505 ----- ----- -1.144 ----- 0.348 RESID 88 (T): 0.700 ----- ----- 0.550 ----- -0.302 RESID 89 (A): 0.730 ----- ----- -0.153 ----- 0.129 RESID 90 (E): -2.153 ----- ----- 0.294 ----- 0.248 RESID 91 (A): -1.422 ----- ----- -0.642 ----- -0.197 RESID 92 (G): -3.063 ----- ----- 0.253 ----- -0.332 RESID 93 (G): -4.027 ----- ----- -1.631 ----- -0.542 RESID 94 (V): -1.136 ----- ----- -0.551 ----- -0.196 RESID 95 (T): 0.008 ----- ----- -1.996 ----- 0.319 RESID 96 (G): -2.536 ----- ----- -0.185 ----- -0.204 RESID 97 (K): -1.470 ----- ----- 0.734 ----- 0.010 RESID 98 (G): -0.139 ----- ----- -0.653 ----- -0.157 RESID 99 (Q): -2.775 ----- ----- -0.450 ----- -0.237 RESID 100 (D): 2.990 ----- ----- -0.092 ----- -0.045 RESID 101 (G): 0.302 ----- ----- -0.124 ----- 0.208 RESID 102 (I): 2.560 ----- ----- 1.571 ----- 0.306 RESID 103 (G): 3.566 ----- ----- -0.070 ----- 0.444 RESID 104 (S): -3.356 ----- ----- -0.578 ----- -0.362 RESID 105 (K): -1.952 ----- ----- -1.489 ----- -0.061 RESID 106 (A): 3.464 ----- ----- 0.132 ----- 0.389 RESID 107 (E): -2.826 ----- ----- -1.232 ----- -0.480 RESID 108 (K): 0.727 ----- ----- -0.686 ----- 0.334 RESID 109 (T): -4.568 ----- ----- 0.543 ----- -0.234 RESID 110 (L): 0.070 ----- ----- -1.032 ----- 0.513 RESID 111 (G): -1.736 ----- ----- 0.238 ----- -0.093 RESID 112 (D): -3.628 ----- ----- -0.156 ----- 0.508 RESID 113 (F): -2.148 ----- ----- -0.087 ----- -0.287 RESID 114 (A): -0.961 ----- ----- 0.159 ----- -0.420 RESID 115 (A): -4.052 ----- ----- -0.557 ----- 0.076 RESID 116 (E): -6.253 ----- ----- -0.597 ----- 0.347 RESID 117 (Y): -2.849 ----- ----- -0.346 ----- -0.509 RESID 118 (A): -1.748 ----- ----- 0.583 ----- 0.590 RESID 119 (K): -2.289 ----- ----- -0.503 ----- -1.989 RESID 120 (S): 3.885 ----- ----- -0.287 ----- 0.167 RESID 122 (R): -4.594 ----- ----- 0.161 ----- 1.114 RESID 123 (S): 3.776 ----- ----- -0.295 ----- 1.756 RESID 124 (T): 3.663 ----- ----- -0.152 ----- 0.789 RESID 125 (C): -0.064 ----- ----- -1.391 ----- -0.226 RESID 126 (K): 0.786 ----- ----- -1.366 ----- 0.521 RESID 127 (G): 4.135 ----- ----- -0.486 ----- 1.493 RESID 128 (C): 2.057 ----- ----- 0.772 ----- 0.411 RESID 129 (M): -0.144 ----- ----- -0.109 ----- -0.076 RESID 130 (E): -0.920 ----- ----- -1.167 ----- 0.825 RESID 131 (K): -3.272 ----- ----- -0.878 ----- 0.011 RESID 132 (I): -2.438 ----- ----- -0.522 ----- 0.150 RESID 133 (E): 1.743 ----- ----- 1.075 ----- 0.158 RESID 134 (K): -1.216 ----- ----- -0.134 ----- -0.324 RESID 135 (G): -1.337 ----- ----- -0.016 ----- 0.012 RESID 136 (Q): -2.678 ----- ----- -1.711 ----- -0.191 RESID 137 (V): -0.446 ----- ----- 0.481 ----- 0.124 RESID 138 (R): -3.114 ----- ----- -0.992 ----- 0.374 RESID 139 (L): -0.150 ----- ----- -0.724 ----- 0.177 RESID 140 (S): 3.173 ----- ----- -2.682 ----- 0.543 RESID 141 (K): -5.963 ----- ----- 0.173 ----- -0.292 RESID 142 (K): 1.128 ----- ----- -2.981 ----- -0.107 RESID 143 (M): -3.250 ----- ----- 0.329 ----- 0.031 RESID 144 (V): -0.105 ----- ----- 1.309 ----- -0.355 RESID 145 (D): 4.095 ----- ----- -1.397 ----- 1.225 RESID 146 (P): ----- -0.139 ----- -0.176 ----- ----- RESID 147 (E): -1.783 ----- ----- -0.746 ----- 0.060 RESID 148 (K): -1.640 ----- ----- 0.192 ----- 0.405 RESID 149 (P): ----- -0.142 ----- 0.561 ----- ----- RESID 150 (Q): 3.875 ----- ----- -0.151 ----- 0.916 RESID 151 (L): -1.191 ----- ----- -1.295 ----- -0.326 RESID 152 (G): -1.641 ----- ----- -0.490 ----- -0.017 RESID 153 (M): -0.887 ----- ----- -0.630 ----- -0.026 RESID 154 (I): -4.009 ----- ----- -0.311 ----- -0.676 RESID 155 (D): -9.445 ----- ----- 1.260 ----- -0.630 RESID 156 (R): -0.698 ----- ----- -0.336 ----- -0.351 RESID 157 (W): -3.530 ----- ----- 0.326 ----- 0.278 RESID 158 (Y): 0.053 ----- ----- -1.482 ----- 0.655 RESID 159 (H): -0.822 ----- ----- 1.901 ----- 1.262 RESID 160 (P): ----- -0.101 ----- 1.409 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.619 ----- 0.593 RESID 162 (C): 0.586 ----- ----- -0.129 ----- -1.030 RESID 163 (F): 2.810 ----- ----- -0.933 ----- 0.022 RESID 164 (V): -3.712 ----- ----- 0.069 ----- -0.123 RESID 165 (K): -1.253 ----- ----- -0.585 ----- -0.450 RESID 166 (N): -0.047 ----- ----- -0.052 ----- -0.245 RESID 167 (R): -0.937 ----- ----- 0.364 ----- -0.390 RESID 168 (E): -1.006 ----- ----- -0.395 ----- -0.130 RESID 169 (E): 2.428 ----- ----- 0.482 ----- -0.103 RESID 170 (L): -0.581 ----- ----- 0.171 ----- 0.070 RESID 171 (G): 0.773 ----- ----- -0.448 ----- 0.123 RESID 172 (F): 2.436 ----- ----- 1.679 ----- -0.050 RESID 173 (R): 1.550 ----- ----- -0.848 ----- -1.657 RESID 174 (P): ----- -0.329 ----- -0.084 ----- ----- RESID 175 (E): -4.317 ----- ----- 0.026 ----- 0.357 RESID 176 (Y): 2.884 ----- ----- -5.771 ----- 0.443 RESID 177 (S): -4.282 ----- ----- -0.638 ----- -1.501 RESID 178 (A): -2.452 ----- ----- -1.403 ----- -0.091 RESID 179 (S): -4.703 ----- ----- -0.876 ----- -0.766 RESID 180 (Q): -0.938 ----- ----- 0.182 ----- 0.341 RESID 181 (L): -1.947 ----- ----- -0.131 ----- 0.166 RESID 182 (K): 3.411 ----- ----- 0.592 ----- 0.360 RESID 183 (G): -0.999 ----- ----- -0.489 ----- 0.222 RESID 184 (F): -0.477 ----- ----- -0.377 ----- -0.018 RESID 185 (S): -6.896 ----- ----- -0.834 ----- -0.445 RESID 186 (L): -1.148 ----- ----- 0.258 ----- 0.013 RESID 187 (L): -1.290 ----- ----- 0.370 ----- -0.150 RESID 188 (A): -1.813 ----- ----- -0.397 ----- 0.349 RESID 189 (T): 1.140 ----- ----- -0.269 ----- 0.314 RESID 190 (E): -1.772 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.698 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.829 ----- ----- 0.379 ----- 0.343 RESID 193 (E): -3.893 ----- ----- -0.864 ----- 0.074 RESID 194 (A): -0.704 ----- ----- -0.316 ----- -0.072 RESID 195 (L): -0.843 ----- ----- -0.587 ----- 0.360 RESID 196 (K): -0.340 ----- ----- -0.150 ----- 0.260 RESID 197 (K): -3.687 ----- ----- -0.923 ----- -0.507 RESID 198 (Q): -1.343 ----- ----- 0.033 ----- -0.376 RESID 199 (L): -4.629 ----- ----- -0.724 ----- -0.259 RESID 200 (P): ----- ----- ----- -0.075 ----- ----- RESID 201 (G): -0.014 ----- ----- -0.879 ----- -0.051 RESID 202 (V): 1.638 ----- ----- 1.067 ----- 0.307 RESID 203 (K): -2.329 ----- ----- -0.798 ----- 0.093 RESID 204 (S): 4.246 ----- ----- -0.302 ----- -0.217 RESID 205 (E): 2.021 ----- ----- 0.860 ----- 0.452 RESID 206 (G): -0.055 ----- ----- -0.694 ----- -0.075 RESID 207 (K): -1.009 ----- ----- -0.386 ----- -0.127 RESID 208 (R): -1.319 ----- ----- -0.416 ----- -0.052 RESID 209 (K): 2.509 ----- ----- 0.325 ----- 0.034 RESID 210 (G): -1.567 ----- ----- -0.097 ----- 0.161 RESID 211 (D): -2.346 ----- ----- 0.444 ----- -0.183 RESID 212 (E): -2.956 ----- ----- -0.403 ----- -0.369 RESID 213 (V): -1.936 ----- ----- -2.006 ----- -0.068 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 199 Average Difference: 0.918 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 4 Average Difference: 0.178 +/- 0.103 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: 1.012 ppm Count: 209 Average Difference: 0.386 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 199 Average Difference: -0.042 +/- 0.514 ppm ############################################################################ For conformer 69: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.816 0.233 RESID 4 (S): N 117.200 117.200 120.124 -2.924 RESID 4 (S): CA 58.033 58.033 58.707 -0.674 RESID 4 (S): H 8.517 8.517 8.155 0.362 RESID 5 (S): N 117.200 117.200 119.885 -2.685 RESID 5 (S): CA 57.862 57.862 58.963 -1.101 RESID 5 (S): H 8.360 8.360 8.219 0.141 RESID 6 (D): N 122.367 122.367 124.298 -1.931 RESID 6 (D): CA 53.834 53.834 53.925 -0.091 RESID 6 (D): H 8.319 8.319 8.825 -0.506 RESID 7 (K): N 120.499 120.499 121.176 -0.677 RESID 7 (K): CA 55.812 55.812 56.524 -0.712 RESID 7 (K): H 8.147 8.147 7.850 0.297 RESID 8 (L): N 123.053 123.053 121.615 1.438 RESID 8 (L): CA 55.461 55.461 54.949 0.512 RESID 8 (L): H 8.763 8.763 8.774 -0.011 RESID 9 (Y): N 110.539 110.539 116.613 -6.074 RESID 9 (Y): CA 53.925 53.925 56.435 -2.510 RESID 9 (Y): H 6.704 6.704 7.437 -0.733 RESID 10 (R): N 120.781 120.781 120.499 0.282 RESID 10 (R): CA 54.084 54.084 54.770 -0.686 RESID 10 (R): H 8.290 8.290 8.840 -0.550 RESID 11 (V): N 122.794 122.794 124.664 -1.870 RESID 11 (V): CA 58.094 58.094 59.649 -1.555 RESID 11 (V): H 8.878 8.878 8.779 0.099 RESID 12 (E): N 119.267 119.267 124.222 -4.955 RESID 12 (E): CA 54.241 54.241 54.762 -0.521 RESID 12 (E): H 8.395 8.395 8.375 0.020 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.453 -0.641 RESID 13 (Y): H 7.798 7.798 8.357 -0.559 RESID 14 (A): N 125.582 125.582 127.363 -1.781 RESID 14 (A): CA 53.921 53.921 53.053 0.868 RESID 14 (A): H 9.433 9.433 8.790 0.642 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.670 -0.484 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.001 3.793 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.381 0.311 RESID 17 (G): N 108.978 108.978 106.674 2.304 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.863 -4.669 RESID 18 (R): CA 56.180 56.180 56.282 -0.102 RESID 18 (R): H 8.473 8.473 7.567 0.906 RESID 19 (A): N 123.894 123.894 122.938 0.956 RESID 19 (A): CA 51.704 51.704 52.222 -0.518 RESID 19 (A): H 8.773 8.773 8.069 0.704 RESID 20 (S): N 116.692 116.692 117.972 -1.280 RESID 20 (S): CA 56.681 56.681 56.598 0.083 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.216 0.057 RESID 21 (C): CA 57.694 57.694 59.466 -1.772 RESID 21 (C): H 8.043 8.043 8.723 -0.680 RESID 22 (K): N 128.187 128.187 129.216 -1.029 RESID 22 (K): CA 55.880 55.880 57.590 -1.710 RESID 22 (K): H 8.556 8.556 8.142 0.414 RESID 23 (K): N 121.212 121.212 119.119 2.093 RESID 23 (K): CA 57.076 57.076 58.041 -0.965 RESID 23 (K): H 8.954 8.954 7.866 1.088 RESID 24 (C): N 116.990 116.990 116.896 0.094 RESID 24 (C): CA 58.788 58.788 57.852 0.936 RESID 24 (C): H 8.159 8.159 8.134 0.025 RESID 25 (S): N 116.069 116.069 113.929 2.140 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.256 -0.177 RESID 26 (E): N 120.600 120.600 122.481 -1.881 RESID 26 (E): CA 55.136 55.136 56.766 -1.630 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.789 0.531 RESID 27 (S): CA 58.834 58.834 58.781 0.053 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.549 3.046 RESID 28 (I): CA 58.173 58.173 58.664 -0.492 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.186 0.393 RESID 30 (K): N 125.063 125.063 123.409 1.654 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.275 1.099 RESID 31 (D): H 9.131 9.131 8.918 0.213 RESID 32 (S): N 115.746 115.746 114.674 1.072 RESID 32 (S): CA 58.427 58.427 58.347 0.080 RESID 32 (S): H 7.906 7.906 7.773 0.133 RESID 33 (L): N 123.097 123.097 125.544 -2.447 RESID 33 (L): CA 55.794 55.794 55.421 0.373 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.472 0.116 RESID 34 (R): CA 53.495 53.495 54.084 -0.589 RESID 34 (R): H 9.076 9.076 8.595 0.481 RESID 35 (M): N 118.607 118.607 119.351 -0.744 RESID 35 (M): CA 53.003 53.003 54.401 -1.397 RESID 35 (M): H 8.521 8.521 8.660 -0.139 RESID 36 (A): N 123.494 123.494 122.109 1.385 RESID 36 (A): CA 49.299 49.299 50.116 -0.817 RESID 36 (A): H 9.440 9.440 8.837 0.603 RESID 37 (I): N 116.136 116.136 122.225 -6.089 RESID 37 (I): CA 59.805 59.805 59.289 0.516 RESID 37 (I): H 7.849 7.849 8.102 -0.253 RESID 38 (M): N 125.094 125.094 129.686 -4.592 RESID 38 (M): CA 52.292 52.292 55.535 -3.243 RESID 38 (M): H 8.242 8.242 8.463 -0.221 RESID 39 (V): N 121.400 121.400 117.588 3.812 RESID 39 (V): CA 59.383 59.383 58.980 0.403 RESID 39 (V): H 8.523 8.523 8.237 0.286 RESID 40 (Q): N 123.935 123.935 124.794 -0.859 RESID 40 (Q): CA 55.578 55.578 55.917 -0.340 RESID 40 (Q): H 8.402 8.402 8.583 -0.181 RESID 42 (P): CA 62.881 62.881 64.210 -1.329 RESID 43 (M): N 116.094 116.094 118.443 -2.349 RESID 43 (M): CA 55.596 55.596 55.240 0.356 RESID 43 (M): H 8.014 8.014 7.856 0.158 RESID 44 (F): N 115.285 115.285 113.483 1.802 RESID 44 (F): CA 54.826 54.826 55.721 -0.895 RESID 44 (F): H 7.038 7.038 7.021 0.017 RESID 45 (D): N 118.794 118.794 122.390 -3.596 RESID 45 (D): CA 53.162 53.162 54.941 -1.779 RESID 45 (D): H 8.373 8.373 8.633 -0.260 RESID 46 (G): N 110.990 110.990 110.293 0.697 RESID 46 (G): CA 44.234 44.234 44.904 -0.670 RESID 46 (G): H 7.382 7.382 8.058 -0.676 RESID 47 (K): N 116.894 116.894 121.506 -4.612 RESID 47 (K): CA 54.030 54.030 55.540 -1.510 RESID 47 (K): H 8.049 8.049 8.478 -0.429 RESID 48 (V): N 116.436 116.436 125.201 -8.765 RESID 48 (V): CA 56.703 56.703 59.201 -2.498 RESID 48 (V): H 8.920 8.920 8.729 0.191 RESID 49 (P): CA 61.596 61.596 61.397 0.199 RESID 50 (H): N 124.294 124.294 123.079 1.215 RESID 50 (H): CA 53.907 53.907 55.099 -1.192 RESID 50 (H): H 8.678 8.678 7.623 1.055 RESID 51 (W): N 121.479 121.479 124.421 -2.942 RESID 51 (W): CA 57.129 57.129 56.819 0.310 RESID 51 (W): H 8.756 8.756 8.178 0.578 RESID 52 (Y): N 114.163 114.163 115.659 -1.496 RESID 52 (Y): CA 56.066 56.066 57.387 -1.321 RESID 52 (Y): H 9.313 9.313 9.207 0.106 RESID 53 (H): N 118.763 118.763 120.692 -1.929 RESID 53 (H): CA 59.604 59.604 58.170 1.434 RESID 53 (H): H 8.838 8.838 8.411 0.427 RESID 54 (F): N 123.038 123.038 124.322 -1.284 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.952 -5.974 RESID 55 (S): CA 61.219 61.219 61.672 -0.452 RESID 55 (S): H 9.170 9.170 8.646 0.524 RESID 56 (C): N 119.739 119.739 121.578 -1.839 RESID 56 (C): CA 62.790 62.790 62.259 0.531 RESID 56 (C): H 7.016 7.016 8.300 -1.284 RESID 57 (F): N 117.761 117.761 121.645 -3.884 RESID 57 (F): CA 60.929 60.929 61.616 -0.687 RESID 57 (F): H 8.017 8.017 8.127 -0.110 RESID 58 (W): N 114.702 114.702 114.070 0.632 RESID 58 (W): CA 56.453 56.453 57.948 -1.495 RESID 58 (W): H 6.496 6.496 7.487 -0.991 RESID 59 (K): N 117.393 117.393 117.654 -0.261 RESID 59 (K): CA 56.514 56.514 57.728 -1.214 RESID 59 (K): H 7.539 7.539 7.537 0.002 RESID 60 (V): N 114.682 114.682 118.141 -3.459 RESID 60 (V): CA 62.105 62.105 62.324 -0.219 RESID 60 (V): H 7.072 7.072 7.302 -0.230 RESID 61 (G): N 105.827 105.827 107.056 -1.229 RESID 61 (G): CA 45.394 45.394 44.644 0.750 RESID 61 (G): H 7.428 7.428 7.449 -0.021 RESID 62 (H): N 119.294 119.294 121.755 -2.461 RESID 62 (H): CA 55.540 55.540 55.717 -0.177 RESID 62 (H): H 7.560 7.560 7.325 0.235 RESID 63 (S): N 116.800 116.800 116.873 -0.073 RESID 63 (S): CA 57.052 57.052 57.165 -0.113 RESID 63 (S): H 8.374 8.374 8.396 -0.022 RESID 64 (I): N 125.724 125.724 121.969 3.755 RESID 64 (I): CA 60.192 60.192 61.325 -1.133 RESID 64 (I): H 8.765 8.765 8.707 0.058 RESID 65 (R): N 126.352 126.352 126.019 0.333 RESID 65 (R): CA 56.787 56.787 56.065 0.722 RESID 65 (R): H 8.989 8.989 8.770 0.219 RESID 66 (H): N 115.852 115.852 117.621 -1.769 RESID 66 (H): CA 51.801 51.801 52.926 -1.125 RESID 66 (H): H 8.828 8.828 7.757 1.071 RESID 67 (P): CA 65.218 65.218 65.295 -0.077 RESID 68 (D): N 110.757 110.757 116.226 -5.469 RESID 68 (D): CA 54.924 54.924 56.393 -1.469 RESID 68 (D): H 8.534 8.534 8.331 0.203 RESID 69 (V): N 114.622 114.622 113.444 1.178 RESID 69 (V): CA 62.228 62.228 63.657 -1.429 RESID 69 (V): H 7.165 7.165 7.159 0.006 RESID 70 (E): N 115.759 115.759 119.823 -4.064 RESID 70 (E): CA 57.436 57.436 57.712 -0.276 RESID 70 (E): H 7.841 7.841 7.913 -0.072 RESID 71 (V): N 117.015 117.015 118.883 -1.868 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.899 -0.092 RESID 72 (D): N 131.432 131.432 128.645 2.787 RESID 72 (D): CA 55.707 55.707 55.196 0.511 RESID 72 (D): H 9.015 9.015 8.947 0.068 RESID 73 (G): N 112.946 112.946 113.485 -0.539 RESID 73 (G): CA 44.920 44.920 46.148 -1.228 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.136 -0.603 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.688 -0.054 RESID 75 (S): N 109.154 109.154 112.711 -3.557 RESID 75 (S): CA 60.174 60.174 60.665 -0.491 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.128 -1.128 RESID 76 (E): CA 55.987 55.987 56.297 -0.310 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.917 -1.682 RESID 77 (L): CA 53.829 53.829 54.759 -0.930 RESID 77 (L): H 7.058 7.058 7.283 -0.225 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.422 0.196 RESID 79 (W): N 124.564 124.564 124.731 -0.167 RESID 79 (W): CA 61.693 61.693 60.921 0.772 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.521 -0.700 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.125 2.151 RESID 82 (Q): CA 59.376 59.376 58.925 0.451 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.648 -3.905 RESID 83 (Q): CA 57.550 57.550 58.096 -0.546 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.424 -1.372 RESID 84 (K): CA 59.337 59.337 60.053 -0.716 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.992 2.061 RESID 85 (V): CA 67.173 67.173 67.770 -0.598 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.482 -2.261 RESID 86 (K): CA 60.312 60.312 60.235 0.077 RESID 86 (K): H 8.280 8.280 8.026 0.254 RESID 87 (K): N 117.522 117.522 119.020 -1.498 RESID 87 (K): CA 58.507 58.507 59.651 -1.144 RESID 87 (K): H 8.643 8.643 8.292 0.351 RESID 88 (T): N 116.017 116.017 115.800 0.217 RESID 88 (T): CA 66.081 66.081 65.790 0.291 RESID 88 (T): H 7.837 7.837 8.097 -0.260 RESID 89 (A): N 123.210 123.210 121.085 2.125 RESID 89 (A): CA 54.197 54.197 54.243 -0.046 RESID 89 (A): H 7.830 7.830 7.602 0.228 RESID 90 (E): N 116.765 116.765 119.649 -2.884 RESID 90 (E): CA 57.866 57.866 58.298 -0.432 RESID 90 (E): H 7.712 7.712 7.482 0.230 RESID 91 (A): N 120.568 120.568 121.059 -0.491 RESID 91 (A): CA 52.512 52.512 52.989 -0.477 RESID 91 (A): H 7.473 7.473 7.809 -0.336 RESID 92 (G): N 106.372 106.372 105.931 0.441 RESID 92 (G): CA 45.200 45.200 44.894 0.306 RESID 92 (G): H 7.896 7.896 8.282 -0.386 RESID 93 (G): N 106.355 106.355 107.163 -0.808 RESID 93 (G): CA 44.404 44.404 44.566 -0.162 RESID 93 (G): H 7.772 7.772 8.083 -0.311 RESID 94 (V): N 118.147 118.147 118.790 -0.643 RESID 94 (V): CA 61.921 61.921 60.554 1.367 RESID 94 (V): H 7.838 7.838 8.324 -0.486 RESID 95 (T): N 116.905 116.905 115.904 1.001 RESID 95 (T): CA 61.544 61.544 63.244 -1.700 RESID 95 (T): H 8.147 8.147 8.317 -0.170 RESID 96 (G): N 110.815 110.815 109.272 1.543 RESID 96 (G): CA 44.858 44.858 44.491 0.367 RESID 96 (G): H 8.318 8.318 7.718 0.600 RESID 97 (K): N 120.781 120.781 120.461 0.320 RESID 97 (K): CA 55.966 55.966 57.425 -1.459 RESID 97 (K): H 8.245 8.245 8.323 -0.078 RESID 98 (G): N 109.911 109.911 112.373 -2.462 RESID 98 (G): CA 45.016 45.016 45.239 -0.223 RESID 98 (G): H 8.485 8.485 8.233 0.252 RESID 99 (Q): N 119.745 119.745 120.504 -0.759 RESID 99 (Q): CA 55.478 55.478 56.513 -1.035 RESID 99 (Q): H 8.291 8.291 8.384 -0.093 RESID 100 (D): N 120.767 120.767 119.759 1.008 RESID 100 (D): CA 54.258 54.258 53.805 0.453 RESID 100 (D): H 8.372 8.372 7.928 0.444 RESID 101 (G): N 108.642 108.642 109.631 -0.989 RESID 101 (G): CA 45.087 45.087 44.767 0.320 RESID 101 (G): H 8.273 8.273 8.706 -0.433 RESID 102 (I): N 119.653 119.653 124.066 -4.413 RESID 102 (I): CA 61.114 61.114 61.265 -0.151 RESID 102 (I): H 7.990 7.990 8.171 -0.181 RESID 103 (G): N 112.288 112.288 113.608 -1.320 RESID 103 (G): CA 44.990 44.990 45.892 -0.902 RESID 103 (G): H 8.517 8.517 8.426 0.091 RESID 104 (S): N 115.552 115.552 116.210 -0.658 RESID 104 (S): CA 58.120 58.120 57.889 0.231 RESID 104 (S): H 8.163 8.163 8.236 -0.073 RESID 105 (K): N 122.601 122.601 121.262 1.339 RESID 105 (K): CA 56.058 56.058 55.606 0.452 RESID 105 (K): H 8.337 8.337 8.376 -0.039 RESID 106 (A): N 124.219 124.219 123.014 1.205 RESID 106 (A): CA 52.213 52.213 51.583 0.630 RESID 106 (A): H 8.153 8.153 7.972 0.181 RESID 107 (E): N 119.472 119.472 121.697 -2.225 RESID 107 (E): CA 55.794 55.794 56.048 -0.254 RESID 107 (E): H 8.239 8.239 8.425 -0.186 RESID 108 (K): N 123.677 123.677 120.995 2.682 RESID 108 (K): CA 56.383 56.383 57.272 -0.889 RESID 108 (K): H 8.605 8.605 8.617 -0.012 RESID 109 (T): N 115.958 115.958 113.099 2.859 RESID 109 (T): CA 62.041 62.041 60.822 1.219 RESID 109 (T): H 8.021 8.021 7.755 0.266 RESID 110 (L): N 127.056 127.056 124.616 2.440 RESID 110 (L): CA 54.258 54.258 54.692 -0.434 RESID 110 (L): H 8.920 8.920 8.675 0.245 RESID 111 (G): N 106.863 106.863 109.498 -2.635 RESID 111 (G): CA 45.622 45.622 45.910 -0.288 RESID 111 (G): H 8.418 8.418 8.399 0.019 RESID 112 (D): N 115.365 115.365 117.943 -2.578 RESID 112 (D): CA 53.565 53.565 54.064 -0.499 RESID 112 (D): H 8.680 8.680 7.621 1.059 RESID 113 (F): N 115.749 115.749 117.239 -1.490 RESID 113 (F): CA 56.112 56.112 54.484 1.628 RESID 113 (F): H 7.232 7.232 7.261 -0.029 RESID 114 (A): N 123.603 123.603 123.930 -0.327 RESID 114 (A): CA 50.537 50.537 50.419 0.117 RESID 114 (A): H 8.392 8.392 8.840 -0.448 RESID 115 (A): N 118.473 118.473 122.503 -4.030 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.078 -6.231 RESID 116 (E): CA 54.311 54.311 54.904 -0.593 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.139 -2.840 RESID 117 (Y): CA 57.752 57.752 58.106 -0.354 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.348 -1.762 RESID 118 (A): CA 53.372 53.372 52.794 0.578 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.622 -0.502 RESID 119 (K): H 6.659 6.659 8.653 -1.994 RESID 120 (S): N 112.350 112.350 108.472 3.878 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.382 0.166 RESID 122 (R): N 114.994 114.994 119.594 -4.600 RESID 122 (R): CA 56.532 56.532 56.386 0.146 RESID 122 (R): H 8.653 8.653 7.542 1.111 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.739 3.655 RESID 124 (T): CA 61.652 61.652 61.811 -0.159 RESID 124 (T): H 8.685 8.685 7.899 0.786 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.610 0.784 RESID 126 (K): CA 55.136 55.136 56.488 -1.352 RESID 126 (K): H 8.638 8.638 8.106 0.532 RESID 127 (G): N 111.594 111.594 107.442 4.152 RESID 127 (G): CA 45.534 45.534 46.011 -0.477 RESID 127 (G): H 9.154 9.154 7.660 1.494 RESID 128 (C): N 119.591 119.591 117.530 2.061 RESID 128 (C): CA 58.163 58.163 57.386 0.777 RESID 128 (C): H 8.103 8.103 7.687 0.416 RESID 129 (M): N 117.296 117.296 117.437 -0.141 RESID 129 (M): CA 56.505 56.505 56.605 -0.100 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.704 -1.170 RESID 130 (E): H 8.310 8.310 7.482 0.828 RESID 131 (K): N 119.472 119.472 122.760 -3.288 RESID 131 (K): CA 56.014 56.014 56.895 -0.881 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.675 -2.434 RESID 132 (I): CA 60.376 60.376 60.904 -0.528 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.197 1.733 RESID 133 (E): CA 56.198 56.198 55.119 1.079 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.440 -1.229 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.800 0.010 RESID 136 (Q): N 118.199 118.199 120.880 -2.681 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.084 -0.448 RESID 137 (V): CA 64.089 64.089 63.597 0.492 RESID 137 (V): H 8.846 8.846 8.719 0.127 RESID 138 (R): N 121.470 121.470 124.574 -3.104 RESID 138 (R): CA 53.214 53.214 54.199 -0.985 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.753 -0.138 RESID 139 (L): CA 52.424 52.424 53.123 -0.700 RESID 139 (L): H 9.080 9.080 8.889 0.191 RESID 140 (S): N 115.766 115.766 112.591 3.175 RESID 140 (S): CA 54.504 54.504 57.212 -2.708 RESID 140 (S): H 9.278 9.278 8.721 0.557 RESID 141 (K): N 118.714 118.714 124.958 -6.244 RESID 141 (K): CA 54.680 54.680 55.134 -0.454 RESID 141 (K): H 7.840 7.840 8.227 -0.387 RESID 142 (K): N 126.494 126.494 125.645 0.849 RESID 142 (K): CA 54.522 54.522 57.404 -2.881 RESID 142 (K): H 8.063 8.063 8.719 -0.656 RESID 143 (M): N 119.894 119.894 123.248 -3.354 RESID 143 (M): CA 54.675 54.675 54.624 0.051 RESID 143 (M): H 8.804 8.804 8.966 -0.162 RESID 144 (V): N 122.028 122.028 121.181 0.847 RESID 144 (V): CA 61.645 61.645 61.640 0.005 RESID 144 (V): H 8.193 8.193 8.569 -0.376 RESID 145 (D): N 131.694 131.694 128.669 3.025 RESID 145 (D): CA 50.326 50.326 51.575 -1.249 RESID 145 (D): H 9.811 9.811 8.642 1.169 RESID 146 (P): HA 4.108 4.108 4.321 -0.213 RESID 146 (P): CA 64.107 64.107 64.466 -0.359 RESID 147 (E): N 115.294 115.294 117.839 -2.545 RESID 147 (E): CA 56.541 56.541 57.467 -0.926 RESID 147 (E): H 8.320 8.320 8.791 -0.471 RESID 148 (K): N 117.929 117.929 118.684 -0.755 RESID 148 (K): CA 53.097 53.097 53.413 -0.316 RESID 148 (K): H 7.660 7.660 7.280 0.380 RESID 149 (P): HA 4.233 4.233 4.305 -0.072 RESID 149 (P): CA 64.886 64.886 64.419 0.466 RESID 150 (Q): N 119.531 119.531 115.924 3.607 RESID 150 (Q): CA 56.883 56.883 57.470 -0.587 RESID 150 (Q): H 9.378 9.378 8.419 0.959 RESID 151 (L): N 117.441 117.441 117.809 -0.368 RESID 151 (L): CA 54.333 54.333 55.439 -1.106 RESID 151 (L): H 7.142 7.142 7.377 -0.235 RESID 152 (G): N 103.991 103.991 105.412 -1.421 RESID 152 (G): CA 44.272 44.272 44.561 -0.289 RESID 152 (G): H 7.441 7.441 7.460 -0.019 RESID 153 (M): N 120.094 120.094 115.609 4.485 RESID 153 (M): CA 55.456 55.456 56.403 -0.947 RESID 153 (M): H 8.224 8.224 8.330 -0.106 RESID 154 (I): N 121.419 121.419 123.720 -2.301 RESID 154 (I): CA 58.867 58.867 59.197 -0.330 RESID 154 (I): H 8.168 8.168 8.940 -0.772 RESID 155 (D): N 118.739 118.739 128.760 -10.021 RESID 155 (D): CA 55.803 55.803 54.686 1.117 RESID 155 (D): H 7.966 7.966 8.649 -0.683 RESID 156 (R): N 123.603 123.603 124.350 -0.747 RESID 156 (R): CA 54.689 54.689 55.057 -0.368 RESID 156 (R): H 7.803 7.803 8.215 -0.412 RESID 157 (W): N 122.394 122.394 125.931 -3.537 RESID 157 (W): CA 56.769 56.769 56.458 0.311 RESID 157 (W): H 8.527 8.527 8.262 0.265 RESID 158 (Y): N 114.400 114.400 114.357 0.043 RESID 158 (Y): CA 56.389 56.389 57.846 -1.458 RESID 158 (Y): H 9.752 9.752 9.089 0.663 RESID 159 (H): N 120.603 120.603 121.388 -0.785 RESID 159 (H): CA 57.330 57.330 55.446 1.884 RESID 159 (H): H 9.511 9.511 8.235 1.276 RESID 160 (P): HA 4.096 4.096 4.174 -0.078 RESID 160 (P): CA 67.118 67.118 65.688 1.430 RESID 161 (G): N 102.275 102.275 107.725 -5.450 RESID 161 (G): CA 46.543 46.543 47.152 -0.609 RESID 161 (G): H 9.233 9.233 8.627 0.606 RESID 162 (C): N 122.207 122.207 121.620 0.587 RESID 162 (C): CA 62.166 62.166 62.283 -0.117 RESID 162 (C): H 7.172 7.172 8.190 -1.018 RESID 163 (F): N 123.835 123.835 120.982 2.853 RESID 163 (F): CA 60.820 60.820 61.696 -0.876 RESID 163 (F): H 8.659 8.659 8.611 0.048 RESID 164 (V): N 115.858 115.858 119.547 -3.689 RESID 164 (V): CA 66.673 66.673 66.569 0.104 RESID 164 (V): H 8.235 8.235 8.329 -0.094 RESID 165 (K): N 118.473 118.473 119.693 -1.220 RESID 165 (K): CA 58.727 58.727 59.289 -0.562 RESID 165 (K): H 7.511 7.511 7.937 -0.426 RESID 166 (N): N 115.649 115.649 115.688 -0.039 RESID 166 (N): CA 52.635 52.635 52.638 -0.003 RESID 166 (N): H 7.171 7.171 7.380 -0.209 RESID 167 (R): N 119.145 119.145 120.033 -0.888 RESID 167 (R): CA 60.481 60.481 60.052 0.429 RESID 167 (R): H 7.119 7.119 7.463 -0.344 RESID 168 (E): N 118.509 118.509 119.478 -0.969 RESID 168 (E): CA 59.103 59.103 59.465 -0.362 RESID 168 (E): H 8.424 8.424 8.517 -0.093 RESID 169 (E): N 122.739 122.739 119.806 2.933 RESID 169 (E): CA 58.892 58.892 58.228 0.664 RESID 169 (E): H 8.395 8.395 8.438 -0.043 RESID 170 (L): N 115.955 115.955 116.801 -0.846 RESID 170 (L): CA 54.925 54.925 54.602 0.323 RESID 170 (L): H 7.761 7.761 7.612 0.149 RESID 171 (G): N 106.618 106.618 105.976 0.642 RESID 171 (G): CA 45.188 45.188 45.434 -0.246 RESID 171 (G): H 7.734 7.734 7.556 0.178 RESID 172 (F): N 123.738 123.738 121.178 2.560 RESID 172 (F): CA 57.734 57.734 56.032 1.702 RESID 172 (F): H 8.125 8.125 8.036 0.089 RESID 173 (R): N 126.794 126.794 125.299 1.495 RESID 173 (R): CA 55.154 55.154 56.042 -0.888 RESID 173 (R): H 5.925 5.925 7.675 -1.750 RESID 174 (P): HA 4.175 4.175 4.525 -0.350 RESID 174 (P): CA 65.163 65.163 65.274 -0.111 RESID 175 (E): N 112.619 112.619 117.282 -4.663 RESID 175 (E): CA 56.944 56.944 57.166 -0.222 RESID 175 (E): H 8.966 8.966 8.688 0.278 RESID 176 (Y): N 122.386 122.386 119.611 2.775 RESID 176 (Y): CA 52.993 52.993 58.720 -5.727 RESID 176 (Y): H 7.514 7.514 7.149 0.365 RESID 177 (S): N 112.252 112.252 116.739 -4.487 RESID 177 (S): CA 55.415 55.415 56.074 -0.659 RESID 177 (S): H 8.126 8.126 9.698 -1.572 RESID 178 (A): N 121.897 121.897 124.370 -2.473 RESID 178 (A): CA 53.959 53.959 55.378 -1.419 RESID 178 (A): H 8.449 8.449 8.564 -0.115 RESID 179 (S): N 106.363 106.363 111.092 -4.729 RESID 179 (S): CA 58.892 58.892 59.786 -0.894 RESID 179 (S): H 7.450 7.450 8.238 -0.788 RESID 180 (Q): N 118.340 118.340 119.317 -0.977 RESID 180 (Q): CA 55.953 55.953 55.798 0.155 RESID 180 (Q): H 7.598 7.598 7.303 0.295 RESID 181 (L): N 119.508 119.508 121.464 -1.956 RESID 181 (L): CA 55.136 55.136 55.290 -0.154 RESID 181 (L): H 7.652 7.652 7.519 0.133 RESID 182 (K): N 128.519 128.519 125.086 3.433 RESID 182 (K): CA 58.640 58.640 58.034 0.606 RESID 182 (K): H 9.088 9.088 8.707 0.381 RESID 183 (G): N 113.965 113.965 114.968 -1.003 RESID 183 (G): CA 44.902 44.902 45.390 -0.488 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.301 -0.474 RESID 184 (F): CA 61.614 61.614 61.996 -0.382 RESID 184 (F): H 8.162 8.162 8.185 -0.023 RESID 185 (S): N 107.653 107.653 114.550 -6.897 RESID 185 (S): CA 60.578 60.578 61.414 -0.836 RESID 185 (S): H 8.495 8.495 8.945 -0.450 RESID 186 (L): N 119.838 119.838 120.992 -1.154 RESID 186 (L): CA 54.698 54.698 54.443 0.256 RESID 186 (L): H 7.401 7.401 7.388 0.012 RESID 187 (L): N 118.799 118.799 120.082 -1.283 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.056 -1.804 RESID 188 (A): CA 51.748 51.748 52.144 -0.396 RESID 188 (A): H 8.753 8.753 8.399 0.354 RESID 189 (T): N 118.939 118.939 117.789 1.150 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.276 -0.695 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.779 0.817 RESID 192 (K): CA 60.087 60.087 59.716 0.371 RESID 192 (K): H 8.213 8.213 7.871 0.342 RESID 193 (E): N 115.800 115.800 119.679 -3.879 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.950 -0.710 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.262 -0.343 RESID 196 (K): CA 59.454 59.454 59.617 -0.163 RESID 196 (K): H 8.421 8.421 8.164 0.257 RESID 197 (K): N 115.298 115.298 118.995 -3.697 RESID 197 (K): CA 58.085 58.085 59.011 -0.926 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.166 -1.340 RESID 198 (Q): CA 57.281 57.281 57.234 0.047 RESID 198 (Q): H 7.315 7.315 7.690 -0.375 RESID 199 (L): N 117.828 117.828 122.537 -4.709 RESID 199 (L): CA 51.380 51.380 52.102 -0.722 RESID 199 (L): H 8.025 8.025 8.288 -0.263 RESID 200 (P): CA 63.527 63.527 63.689 -0.162 RESID 201 (G): N 108.409 108.409 106.812 1.597 RESID 201 (G): CA 44.297 44.297 44.932 -0.635 RESID 201 (G): H 8.370 8.370 7.921 0.449 RESID 202 (V): N 120.044 120.044 121.163 -1.119 RESID 202 (V): CA 61.298 61.298 61.980 -0.682 RESID 202 (V): H 8.050 8.050 8.460 -0.410 RESID 203 (K): N 124.891 124.891 121.003 3.888 RESID 203 (K): CA 55.636 55.636 55.972 -0.336 RESID 203 (K): H 8.350 8.350 8.106 0.244 RESID 204 (S): N 117.895 117.895 117.108 0.787 RESID 204 (S): CA 57.849 57.849 57.742 0.107 RESID 204 (S): H 8.375 8.375 8.405 -0.030 RESID 205 (E): N 123.136 123.136 120.210 2.926 RESID 205 (E): CA 56.237 56.237 56.529 -0.292 RESID 205 (E): H 8.516 8.516 8.852 -0.336 RESID 206 (G): N 109.546 109.546 110.157 -0.611 RESID 206 (G): CA 44.867 44.867 45.289 -0.422 RESID 206 (G): H 8.378 8.378 8.531 -0.153 RESID 207 (K): N 120.795 120.795 118.808 1.987 RESID 207 (K): CA 55.675 55.675 55.494 0.181 RESID 207 (K): H 8.120 8.120 8.058 0.062 RESID 208 (R): N 122.719 122.719 122.062 0.657 RESID 208 (R): CA 55.610 55.610 55.446 0.164 RESID 208 (R): H 8.403 8.403 8.088 0.315 RESID 209 (K): N 122.771 122.771 123.028 -0.257 RESID 209 (K): CA 56.294 56.294 56.278 0.016 RESID 209 (K): H 8.344 8.344 8.520 -0.176 RESID 210 (G): N 110.488 110.488 112.363 -1.875 RESID 210 (G): CA 45.060 45.060 44.224 0.836 RESID 210 (G): H 8.587 8.587 8.350 0.237 RESID 211 (D): N 120.011 120.011 120.126 -0.115 RESID 211 (D): CA 53.933 53.933 54.865 -0.932 RESID 211 (D): H 8.192 8.192 8.419 -0.227 RESID 212 (E): N 120.328 120.328 123.632 -3.304 RESID 212 (E): CA 56.435 56.435 58.246 -1.811 RESID 212 (E): H 8.386 8.386 8.568 -0.182 RESID 213 (V): N 119.504 119.504 121.900 -2.396 RESID 213 (V): CA 61.539 61.539 62.038 -0.498 RESID 213 (V): H 8.070 8.070 7.815 0.255 N HA C CA CB H RESID 4 (S): -2.924 ----- ----- -0.674 ----- 0.362 RESID 5 (S): -2.685 ----- ----- -1.101 ----- 0.141 RESID 6 (D): -1.931 ----- ----- -0.091 ----- -0.506 RESID 7 (K): -0.677 ----- ----- -0.712 ----- 0.297 RESID 8 (L): 1.438 ----- ----- 0.512 ----- -0.011 RESID 9 (Y): -6.074 ----- ----- -2.510 ----- -0.733 RESID 10 (R): 0.282 ----- ----- -0.686 ----- -0.550 RESID 11 (V): -1.870 ----- ----- -1.555 ----- 0.099 RESID 12 (E): -4.955 ----- ----- -0.521 ----- 0.020 RESID 13 (Y): -1.897 ----- ----- -0.641 ----- -0.559 RESID 14 (A): -1.781 ----- ----- 0.868 ----- 0.642 RESID 15 (K): -1.795 ----- ----- -0.484 ----- -1.952 RESID 16 (S): 3.793 ----- ----- 0.038 ----- 0.311 RESID 17 (G): 2.304 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -4.669 ----- ----- -0.102 ----- 0.906 RESID 19 (A): 0.956 ----- ----- -0.518 ----- 0.704 RESID 20 (S): -1.280 ----- ----- 0.083 ----- 0.288 RESID 21 (C): 0.057 ----- ----- -1.772 ----- -0.680 RESID 22 (K): -1.029 ----- ----- -1.710 ----- 0.414 RESID 23 (K): 2.093 ----- ----- -0.965 ----- 1.088 RESID 24 (C): 0.094 ----- ----- 0.936 ----- 0.025 RESID 25 (S): 2.140 ----- ----- 0.821 ----- -0.177 RESID 26 (E): -1.881 ----- ----- -1.630 ----- 0.695 RESID 27 (S): 0.531 ----- ----- 0.053 ----- 0.060 RESID 28 (I): 3.046 ----- ----- -0.492 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.393 ----- ----- RESID 30 (K): 1.654 ----- ----- -0.188 ----- 0.424 RESID 31 (D): -0.001 ----- ----- 1.099 ----- 0.213 RESID 32 (S): 1.072 ----- ----- 0.080 ----- 0.133 RESID 33 (L): -2.447 ----- ----- 0.373 ----- 0.095 RESID 34 (R): 0.116 ----- ----- -0.589 ----- 0.481 RESID 35 (M): -0.744 ----- ----- -1.397 ----- -0.139 RESID 36 (A): 1.385 ----- ----- -0.817 ----- 0.603 RESID 37 (I): -6.089 ----- ----- 0.516 ----- -0.253 RESID 38 (M): -4.592 ----- ----- -3.243 ----- -0.221 RESID 39 (V): 3.812 ----- ----- 0.403 ----- 0.286 RESID 40 (Q): -0.859 ----- ----- -0.340 ----- -0.181 RESID 42 (P): ----- ----- ----- -1.329 ----- ----- RESID 43 (M): -2.349 ----- ----- 0.356 ----- 0.158 RESID 44 (F): 1.802 ----- ----- -0.895 ----- 0.017 RESID 45 (D): -3.596 ----- ----- -1.779 ----- -0.260 RESID 46 (G): 0.697 ----- ----- -0.670 ----- -0.676 RESID 47 (K): -4.612 ----- ----- -1.510 ----- -0.429 RESID 48 (V): -8.765 ----- ----- -2.498 ----- 0.191 RESID 49 (P): ----- ----- ----- 0.199 ----- ----- RESID 50 (H): 1.215 ----- ----- -1.192 ----- 1.055 RESID 51 (W): -2.942 ----- ----- 0.310 ----- 0.578 RESID 52 (Y): -1.496 ----- ----- -1.321 ----- 0.106 RESID 53 (H): -1.929 ----- ----- 1.434 ----- 0.427 RESID 54 (F): -1.284 ----- ----- 0.977 ----- 0.209 RESID 55 (S): -5.974 ----- ----- -0.452 ----- 0.524 RESID 56 (C): -1.839 ----- ----- 0.531 ----- -1.284 RESID 57 (F): -3.884 ----- ----- -0.687 ----- -0.110 RESID 58 (W): 0.632 ----- ----- -1.495 ----- -0.991 RESID 59 (K): -0.261 ----- ----- -1.214 ----- 0.002 RESID 60 (V): -3.459 ----- ----- -0.219 ----- -0.230 RESID 61 (G): -1.229 ----- ----- 0.750 ----- -0.021 RESID 62 (H): -2.461 ----- ----- -0.177 ----- 0.235 RESID 63 (S): -0.073 ----- ----- -0.113 ----- -0.022 RESID 64 (I): 3.755 ----- ----- -1.133 ----- 0.058 RESID 65 (R): 0.333 ----- ----- 0.722 ----- 0.219 RESID 66 (H): -1.769 ----- ----- -1.125 ----- 1.071 RESID 67 (P): ----- ----- ----- -0.077 ----- ----- RESID 68 (D): -5.469 ----- ----- -1.469 ----- 0.203 RESID 69 (V): 1.178 ----- ----- -1.429 ----- 0.006 RESID 70 (E): -4.064 ----- ----- -0.276 ----- -0.072 RESID 71 (V): -1.868 ----- ----- -0.803 ----- -0.092 RESID 72 (D): 2.787 ----- ----- 0.511 ----- 0.068 RESID 73 (G): -0.539 ----- ----- -1.228 ----- -0.085 RESID 74 (F): -0.603 ----- ----- 0.485 ----- -0.054 RESID 75 (S): -3.557 ----- ----- -0.491 ----- -0.156 RESID 76 (E): -1.128 ----- ----- -0.310 ----- -0.127 RESID 77 (L): -1.682 ----- ----- -0.930 ----- -0.225 RESID 78 (R): -0.734 ----- ----- 0.358 ----- 0.196 RESID 79 (W): -0.167 ----- ----- 0.772 ----- 0.049 RESID 80 (D): -0.340 ----- ----- -0.700 ----- 0.296 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.485 RESID 82 (Q): 2.151 ----- ----- 0.451 ----- 0.370 RESID 83 (Q): -3.905 ----- ----- -0.546 ----- -0.088 RESID 84 (K): -1.372 ----- ----- -0.716 ----- -0.545 RESID 85 (V): 2.061 ----- ----- -0.598 ----- 0.288 RESID 86 (K): -2.261 ----- ----- 0.077 ----- 0.254 RESID 87 (K): -1.498 ----- ----- -1.144 ----- 0.351 RESID 88 (T): 0.217 ----- ----- 0.291 ----- -0.260 RESID 89 (A): 2.125 ----- ----- -0.046 ----- 0.228 RESID 90 (E): -2.884 ----- ----- -0.432 ----- 0.230 RESID 91 (A): -0.491 ----- ----- -0.477 ----- -0.336 RESID 92 (G): 0.441 ----- ----- 0.306 ----- -0.386 RESID 93 (G): -0.808 ----- ----- -0.162 ----- -0.311 RESID 94 (V): -0.643 ----- ----- 1.367 ----- -0.486 RESID 95 (T): 1.001 ----- ----- -1.700 ----- -0.170 RESID 96 (G): 1.543 ----- ----- 0.367 ----- 0.600 RESID 97 (K): 0.320 ----- ----- -1.459 ----- -0.078 RESID 98 (G): -2.462 ----- ----- -0.223 ----- 0.252 RESID 99 (Q): -0.759 ----- ----- -1.035 ----- -0.093 RESID 100 (D): 1.008 ----- ----- 0.453 ----- 0.444 RESID 101 (G): -0.989 ----- ----- 0.320 ----- -0.433 RESID 102 (I): -4.413 ----- ----- -0.151 ----- -0.181 RESID 103 (G): -1.320 ----- ----- -0.902 ----- 0.091 RESID 104 (S): -0.658 ----- ----- 0.231 ----- -0.073 RESID 105 (K): 1.339 ----- ----- 0.452 ----- -0.039 RESID 106 (A): 1.205 ----- ----- 0.630 ----- 0.181 RESID 107 (E): -2.225 ----- ----- -0.254 ----- -0.186 RESID 108 (K): 2.682 ----- ----- -0.889 ----- -0.012 RESID 109 (T): 2.859 ----- ----- 1.219 ----- 0.266 RESID 110 (L): 2.440 ----- ----- -0.434 ----- 0.245 RESID 111 (G): -2.635 ----- ----- -0.288 ----- 0.019 RESID 112 (D): -2.578 ----- ----- -0.499 ----- 1.059 RESID 113 (F): -1.490 ----- ----- 1.628 ----- -0.029 RESID 114 (A): -0.327 ----- ----- 0.117 ----- -0.448 RESID 115 (A): -4.030 ----- ----- -0.556 ----- 0.073 RESID 116 (E): -6.231 ----- ----- -0.593 ----- 0.348 RESID 117 (Y): -2.840 ----- ----- -0.354 ----- -0.507 RESID 118 (A): -1.762 ----- ----- 0.578 ----- 0.590 RESID 119 (K): -2.283 ----- ----- -0.502 ----- -1.994 RESID 120 (S): 3.878 ----- ----- -0.286 ----- 0.166 RESID 122 (R): -4.600 ----- ----- 0.146 ----- 1.111 RESID 123 (S): 3.780 ----- ----- -0.294 ----- 1.756 RESID 124 (T): 3.655 ----- ----- -0.159 ----- 0.786 RESID 125 (C): -0.073 ----- ----- -1.395 ----- -0.229 RESID 126 (K): 0.784 ----- ----- -1.352 ----- 0.532 RESID 127 (G): 4.152 ----- ----- -0.477 ----- 1.494 RESID 128 (C): 2.061 ----- ----- 0.777 ----- 0.416 RESID 129 (M): -0.141 ----- ----- -0.100 ----- -0.073 RESID 130 (E): -0.920 ----- ----- -1.170 ----- 0.828 RESID 131 (K): -3.288 ----- ----- -0.881 ----- 0.013 RESID 132 (I): -2.434 ----- ----- -0.528 ----- 0.148 RESID 133 (E): 1.733 ----- ----- 1.079 ----- 0.159 RESID 134 (K): -1.229 ----- ----- -0.131 ----- -0.325 RESID 135 (G): -1.336 ----- ----- -0.015 ----- 0.010 RESID 136 (Q): -2.681 ----- ----- -1.715 ----- -0.191 RESID 137 (V): -0.448 ----- ----- 0.492 ----- 0.127 RESID 138 (R): -3.104 ----- ----- -0.985 ----- 0.373 RESID 139 (L): -0.138 ----- ----- -0.700 ----- 0.191 RESID 140 (S): 3.175 ----- ----- -2.708 ----- 0.557 RESID 141 (K): -6.244 ----- ----- -0.454 ----- -0.387 RESID 142 (K): 0.849 ----- ----- -2.881 ----- -0.656 RESID 143 (M): -3.354 ----- ----- 0.051 ----- -0.162 RESID 144 (V): 0.847 ----- ----- 0.005 ----- -0.376 RESID 145 (D): 3.025 ----- ----- -1.249 ----- 1.169 RESID 146 (P): ----- -0.213 ----- -0.359 ----- ----- RESID 147 (E): -2.545 ----- ----- -0.926 ----- -0.471 RESID 148 (K): -0.755 ----- ----- -0.316 ----- 0.380 RESID 149 (P): ----- -0.072 ----- 0.466 ----- ----- RESID 150 (Q): 3.607 ----- ----- -0.587 ----- 0.959 RESID 151 (L): -0.368 ----- ----- -1.106 ----- -0.235 RESID 152 (G): -1.421 ----- ----- -0.289 ----- -0.019 RESID 153 (M): 4.485 ----- ----- -0.947 ----- -0.106 RESID 154 (I): -2.301 ----- ----- -0.330 ----- -0.772 RESID 155 (D): -10.021 ----- ----- 1.117 ----- -0.683 RESID 156 (R): -0.747 ----- ----- -0.368 ----- -0.412 RESID 157 (W): -3.537 ----- ----- 0.311 ----- 0.265 RESID 158 (Y): 0.043 ----- ----- -1.458 ----- 0.663 RESID 159 (H): -0.785 ----- ----- 1.884 ----- 1.276 RESID 160 (P): ----- -0.078 ----- 1.430 ----- ----- RESID 161 (G): -5.450 ----- ----- -0.609 ----- 0.606 RESID 162 (C): 0.587 ----- ----- -0.117 ----- -1.018 RESID 163 (F): 2.853 ----- ----- -0.876 ----- 0.048 RESID 164 (V): -3.689 ----- ----- 0.104 ----- -0.094 RESID 165 (K): -1.220 ----- ----- -0.562 ----- -0.426 RESID 166 (N): -0.039 ----- ----- -0.003 ----- -0.209 RESID 167 (R): -0.888 ----- ----- 0.429 ----- -0.344 RESID 168 (E): -0.969 ----- ----- -0.362 ----- -0.093 RESID 169 (E): 2.933 ----- ----- 0.664 ----- -0.043 RESID 170 (L): -0.846 ----- ----- 0.323 ----- 0.149 RESID 171 (G): 0.642 ----- ----- -0.246 ----- 0.178 RESID 172 (F): 2.560 ----- ----- 1.702 ----- 0.089 RESID 173 (R): 1.495 ----- ----- -0.888 ----- -1.750 RESID 174 (P): ----- -0.350 ----- -0.111 ----- ----- RESID 175 (E): -4.663 ----- ----- -0.222 ----- 0.278 RESID 176 (Y): 2.775 ----- ----- -5.727 ----- 0.365 RESID 177 (S): -4.487 ----- ----- -0.659 ----- -1.572 RESID 178 (A): -2.473 ----- ----- -1.419 ----- -0.115 RESID 179 (S): -4.729 ----- ----- -0.894 ----- -0.788 RESID 180 (Q): -0.977 ----- ----- 0.155 ----- 0.295 RESID 181 (L): -1.956 ----- ----- -0.154 ----- 0.133 RESID 182 (K): 3.433 ----- ----- 0.606 ----- 0.381 RESID 183 (G): -1.003 ----- ----- -0.488 ----- 0.223 RESID 184 (F): -0.474 ----- ----- -0.382 ----- -0.023 RESID 185 (S): -6.897 ----- ----- -0.836 ----- -0.450 RESID 186 (L): -1.154 ----- ----- 0.256 ----- 0.012 RESID 187 (L): -1.283 ----- ----- 0.369 ----- -0.150 RESID 188 (A): -1.804 ----- ----- -0.396 ----- 0.354 RESID 189 (T): 1.150 ----- ----- -0.271 ----- 0.314 RESID 190 (E): -1.772 ----- ----- -0.352 ----- 0.852 RESID 191 (D): -0.695 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.817 ----- ----- 0.371 ----- 0.342 RESID 193 (E): -3.879 ----- ----- -0.862 ----- 0.073 RESID 194 (A): -0.710 ----- ----- -0.316 ----- -0.073 RESID 195 (L): -0.844 ----- ----- -0.589 ----- 0.360 RESID 196 (K): -0.343 ----- ----- -0.163 ----- 0.257 RESID 197 (K): -3.697 ----- ----- -0.926 ----- -0.508 RESID 198 (Q): -1.340 ----- ----- 0.047 ----- -0.375 RESID 199 (L): -4.709 ----- ----- -0.722 ----- -0.263 RESID 200 (P): ----- ----- ----- -0.162 ----- ----- RESID 201 (G): 1.597 ----- ----- -0.635 ----- 0.449 RESID 202 (V): -1.119 ----- ----- -0.682 ----- -0.410 RESID 203 (K): 3.888 ----- ----- -0.336 ----- 0.244 RESID 204 (S): 0.787 ----- ----- 0.107 ----- -0.030 RESID 205 (E): 2.926 ----- ----- -0.292 ----- -0.336 RESID 206 (G): -0.611 ----- ----- -0.422 ----- -0.153 RESID 207 (K): 1.987 ----- ----- 0.181 ----- 0.062 RESID 208 (R): 0.657 ----- ----- 0.164 ----- 0.315 RESID 209 (K): -0.257 ----- ----- 0.016 ----- -0.176 RESID 210 (G): -1.875 ----- ----- 0.836 ----- 0.237 RESID 211 (D): -0.115 ----- ----- -0.932 ----- -0.227 RESID 212 (E): -3.304 ----- ----- -1.811 ----- -0.182 RESID 213 (V): -2.396 ----- ----- -0.498 ----- 0.255 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 199 Average Difference: 0.852 +/- 2.569 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 4 Average Difference: 0.178 +/- 0.132 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 209 Average Difference: 0.361 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 199 Average Difference: -0.032 +/- 0.526 ppm ############################################################################ For conformer 70: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.243 -0.194 RESID 4 (S): N 117.200 117.200 118.125 -0.925 RESID 4 (S): CA 58.033 58.033 58.567 -0.534 RESID 4 (S): H 8.517 8.517 8.607 -0.090 RESID 5 (S): N 117.200 117.200 115.277 1.923 RESID 5 (S): CA 57.862 57.862 58.770 -0.908 RESID 5 (S): H 8.360 8.360 7.935 0.425 RESID 6 (D): N 122.367 122.367 121.050 1.317 RESID 6 (D): CA 53.834 53.834 54.427 -0.593 RESID 6 (D): H 8.319 8.319 8.405 -0.086 RESID 7 (K): N 120.499 120.499 118.545 1.954 RESID 7 (K): CA 55.812 55.812 56.877 -1.065 RESID 7 (K): H 8.147 8.147 7.690 0.457 RESID 8 (L): N 123.053 123.053 123.485 -0.432 RESID 8 (L): CA 55.461 55.461 55.355 0.106 RESID 8 (L): H 8.763 8.763 8.721 0.042 RESID 9 (Y): N 110.539 110.539 116.025 -5.486 RESID 9 (Y): CA 53.925 53.925 56.061 -2.136 RESID 9 (Y): H 6.704 6.704 7.456 -0.752 RESID 10 (R): N 120.781 120.781 120.507 0.274 RESID 10 (R): CA 54.084 54.084 54.755 -0.671 RESID 10 (R): H 8.290 8.290 8.829 -0.539 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.654 -1.560 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.236 -4.969 RESID 12 (E): CA 54.241 54.241 54.767 -0.527 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.281 -1.898 RESID 13 (Y): CA 56.812 56.812 57.436 -0.624 RESID 13 (Y): H 7.798 7.798 8.364 -0.566 RESID 14 (A): N 125.582 125.582 127.354 -1.772 RESID 14 (A): CA 53.921 53.921 53.053 0.869 RESID 14 (A): H 9.433 9.433 8.790 0.643 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.669 -0.483 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.014 3.780 RESID 16 (S): CA 56.576 56.576 56.541 0.035 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.700 2.278 RESID 17 (G): CA 45.130 45.130 45.020 0.110 RESID 17 (G): H 9.094 9.094 8.670 0.424 RESID 18 (R): N 115.194 115.194 119.860 -4.666 RESID 18 (R): CA 56.180 56.180 56.279 -0.099 RESID 18 (R): H 8.473 8.473 7.580 0.893 RESID 19 (A): N 123.894 123.894 122.934 0.960 RESID 19 (A): CA 51.704 51.704 52.213 -0.509 RESID 19 (A): H 8.773 8.773 8.068 0.705 RESID 20 (S): N 116.692 116.692 117.979 -1.287 RESID 20 (S): CA 56.681 56.681 56.609 0.071 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.219 0.054 RESID 21 (C): CA 57.694 57.694 59.456 -1.762 RESID 21 (C): H 8.043 8.043 8.718 -0.675 RESID 22 (K): N 128.187 128.187 129.213 -1.026 RESID 22 (K): CA 55.880 55.880 57.601 -1.721 RESID 22 (K): H 8.556 8.556 8.155 0.401 RESID 23 (K): N 121.212 121.212 119.131 2.081 RESID 23 (K): CA 57.076 57.076 58.056 -0.980 RESID 23 (K): H 8.954 8.954 7.872 1.082 RESID 24 (C): N 116.990 116.990 116.889 0.101 RESID 24 (C): CA 58.788 58.788 57.854 0.934 RESID 24 (C): H 8.159 8.159 8.137 0.022 RESID 25 (S): N 116.069 116.069 113.923 2.146 RESID 25 (S): CA 61.034 61.034 60.213 0.821 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.476 -1.876 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.785 0.535 RESID 27 (S): CA 58.834 58.834 58.794 0.041 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.556 3.039 RESID 28 (I): CA 58.173 58.173 58.670 -0.497 RESID 28 (I): H 8.420 8.420 9.041 -0.621 RESID 29 (P): CA 62.579 62.579 62.176 0.403 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.397 -0.188 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.023 -0.003 RESID 31 (D): CA 57.374 57.374 56.270 1.104 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.691 1.055 RESID 32 (S): CA 58.427 58.427 58.362 0.065 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.539 -2.442 RESID 33 (L): CA 55.794 55.794 55.423 0.371 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.475 0.113 RESID 34 (R): CA 53.495 53.495 54.092 -0.597 RESID 34 (R): H 9.076 9.076 8.599 0.477 RESID 35 (M): N 118.607 118.607 119.364 -0.757 RESID 35 (M): CA 53.003 53.003 54.403 -1.400 RESID 35 (M): H 8.521 8.521 8.665 -0.144 RESID 36 (A): N 123.494 123.494 122.135 1.359 RESID 36 (A): CA 49.299 49.299 50.028 -0.729 RESID 36 (A): H 9.440 9.440 8.815 0.625 RESID 37 (I): N 116.136 116.136 122.481 -6.345 RESID 37 (I): CA 59.805 59.805 59.834 -0.029 RESID 37 (I): H 7.849 7.849 8.064 -0.215 RESID 38 (M): N 125.094 125.094 129.228 -4.134 RESID 38 (M): CA 52.292 52.292 57.120 -4.828 RESID 38 (M): H 8.242 8.242 8.570 -0.328 RESID 39 (V): N 121.400 121.400 121.373 0.027 RESID 39 (V): CA 59.383 59.383 60.580 -1.197 RESID 39 (V): H 8.523 8.523 7.949 0.574 RESID 40 (Q): N 123.935 123.935 124.714 -0.779 RESID 40 (Q): CA 55.578 55.578 56.178 -0.600 RESID 40 (Q): H 8.402 8.402 8.490 -0.088 RESID 42 (P): CA 62.881 62.881 63.999 -1.118 RESID 43 (M): N 116.094 116.094 117.971 -1.877 RESID 43 (M): CA 55.596 55.596 55.462 0.134 RESID 43 (M): H 8.014 8.014 7.927 0.087 RESID 44 (F): N 115.285 115.285 114.233 1.052 RESID 44 (F): CA 54.826 54.826 55.465 -0.639 RESID 44 (F): H 7.038 7.038 7.036 0.002 RESID 45 (D): N 118.794 118.794 122.784 -3.990 RESID 45 (D): CA 53.162 53.162 55.156 -1.994 RESID 45 (D): H 8.373 8.373 8.621 -0.248 RESID 46 (G): N 110.990 110.990 110.359 0.631 RESID 46 (G): CA 44.234 44.234 44.693 -0.459 RESID 46 (G): H 7.382 7.382 7.961 -0.579 RESID 47 (K): N 116.894 116.894 121.662 -4.768 RESID 47 (K): CA 54.030 54.030 55.143 -1.113 RESID 47 (K): H 8.049 8.049 8.246 -0.197 RESID 48 (V): N 116.436 116.436 125.225 -8.789 RESID 48 (V): CA 56.703 56.703 59.386 -2.683 RESID 48 (V): H 8.920 8.920 8.727 0.193 RESID 49 (P): CA 61.596 61.596 61.419 0.177 RESID 50 (H): N 124.294 124.294 123.088 1.206 RESID 50 (H): CA 53.907 53.907 55.093 -1.186 RESID 50 (H): H 8.678 8.678 7.616 1.062 RESID 51 (W): N 121.479 121.479 124.453 -2.974 RESID 51 (W): CA 57.129 57.129 56.820 0.309 RESID 51 (W): H 8.756 8.756 8.176 0.580 RESID 52 (Y): N 114.163 114.163 115.645 -1.482 RESID 52 (Y): CA 56.066 56.066 57.397 -1.331 RESID 52 (Y): H 9.313 9.313 9.208 0.105 RESID 53 (H): N 118.763 118.763 120.703 -1.940 RESID 53 (H): CA 59.604 59.604 58.148 1.456 RESID 53 (H): H 8.838 8.838 8.422 0.416 RESID 54 (F): N 123.038 123.038 124.302 -1.264 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.565 -1.826 RESID 56 (C): CA 62.790 62.790 62.255 0.535 RESID 56 (C): H 7.016 7.016 8.301 -1.285 RESID 57 (F): N 117.761 117.761 121.584 -3.823 RESID 57 (F): CA 60.929 60.929 61.417 -0.488 RESID 57 (F): H 8.017 8.017 8.150 -0.133 RESID 58 (W): N 114.702 114.702 114.097 0.605 RESID 58 (W): CA 56.453 56.453 57.926 -1.474 RESID 58 (W): H 6.496 6.496 7.518 -1.022 RESID 59 (K): N 117.393 117.393 119.730 -2.337 RESID 59 (K): CA 56.514 56.514 58.073 -1.559 RESID 59 (K): H 7.539 7.539 7.589 -0.050 RESID 60 (V): N 114.682 114.682 117.971 -3.289 RESID 60 (V): CA 62.105 62.105 61.884 0.221 RESID 60 (V): H 7.072 7.072 7.285 -0.213 RESID 61 (G): N 105.827 105.827 107.252 -1.425 RESID 61 (G): CA 45.394 45.394 44.641 0.753 RESID 61 (G): H 7.428 7.428 7.318 0.110 RESID 62 (H): N 119.294 119.294 121.018 -1.724 RESID 62 (H): CA 55.540 55.540 55.832 -0.292 RESID 62 (H): H 7.560 7.560 7.226 0.334 RESID 63 (S): N 116.800 116.800 116.977 -0.177 RESID 63 (S): CA 57.052 57.052 57.098 -0.046 RESID 63 (S): H 8.374 8.374 8.582 -0.208 RESID 64 (I): N 125.724 125.724 122.730 2.994 RESID 64 (I): CA 60.192 60.192 60.651 -0.459 RESID 64 (I): H 8.765 8.765 8.791 -0.026 RESID 65 (R): N 126.352 126.352 127.168 -0.816 RESID 65 (R): CA 56.787 56.787 57.114 -0.327 RESID 65 (R): H 8.989 8.989 8.853 0.136 RESID 66 (H): N 115.852 115.852 116.801 -0.949 RESID 66 (H): CA 51.801 51.801 52.529 -0.728 RESID 66 (H): H 8.828 8.828 7.883 0.945 RESID 67 (P): CA 65.218 65.218 65.315 -0.097 RESID 68 (D): N 110.757 110.757 116.480 -5.723 RESID 68 (D): CA 54.924 54.924 56.423 -1.499 RESID 68 (D): H 8.534 8.534 8.355 0.179 RESID 69 (V): N 114.622 114.622 113.344 1.278 RESID 69 (V): CA 62.228 62.228 63.824 -1.596 RESID 69 (V): H 7.165 7.165 7.231 -0.066 RESID 70 (E): N 115.759 115.759 119.456 -3.697 RESID 70 (E): CA 57.436 57.436 57.759 -0.323 RESID 70 (E): H 7.841 7.841 7.948 -0.107 RESID 71 (V): N 117.015 117.015 118.860 -1.845 RESID 71 (V): CA 60.245 60.245 61.049 -0.804 RESID 71 (V): H 7.807 7.807 7.912 -0.105 RESID 72 (D): N 131.432 131.432 128.656 2.776 RESID 72 (D): CA 55.707 55.707 55.210 0.497 RESID 72 (D): H 9.015 9.015 8.952 0.063 RESID 73 (G): N 112.946 112.946 113.521 -0.575 RESID 73 (G): CA 44.920 44.920 46.132 -1.212 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.159 -0.626 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.676 -3.522 RESID 75 (S): CA 60.174 60.174 60.656 -0.482 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.136 -1.136 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.932 -1.697 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.650 0.364 RESID 78 (R): H 8.618 8.618 8.435 0.183 RESID 79 (W): N 124.564 124.564 124.712 -0.148 RESID 79 (W): CA 61.693 61.693 60.932 0.761 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.716 0.292 RESID 81 (D): N 119.725 119.725 120.693 -0.968 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.133 2.143 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.643 -3.900 RESID 83 (Q): CA 57.550 57.550 58.095 -0.545 RESID 83 (Q): H 7.598 7.598 7.691 -0.092 RESID 84 (K): N 120.052 120.052 121.434 -1.382 RESID 84 (K): CA 59.337 59.337 60.057 -0.720 RESID 84 (K): H 7.580 7.580 8.128 -0.548 RESID 85 (V): N 121.053 121.053 119.001 2.052 RESID 85 (V): CA 67.173 67.173 67.776 -0.604 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.466 -2.245 RESID 86 (K): CA 60.312 60.312 60.243 0.069 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 118.927 -1.405 RESID 87 (K): CA 58.507 58.507 59.756 -1.249 RESID 87 (K): H 8.643 8.643 8.314 0.329 RESID 88 (T): N 116.017 116.017 115.326 0.691 RESID 88 (T): CA 66.081 66.081 65.541 0.540 RESID 88 (T): H 7.837 7.837 8.140 -0.303 RESID 89 (A): N 123.210 123.210 122.676 0.534 RESID 89 (A): CA 54.197 54.197 54.241 -0.044 RESID 89 (A): H 7.830 7.830 7.709 0.121 RESID 90 (E): N 116.765 116.765 118.101 -1.336 RESID 90 (E): CA 57.866 57.866 58.310 -0.444 RESID 90 (E): H 7.712 7.712 7.473 0.239 RESID 91 (A): N 120.568 120.568 121.641 -1.073 RESID 91 (A): CA 52.512 52.512 52.433 0.079 RESID 91 (A): H 7.473 7.473 7.775 -0.302 RESID 92 (G): N 106.372 106.372 106.295 0.077 RESID 92 (G): CA 45.200 45.200 44.794 0.406 RESID 92 (G): H 7.896 7.896 8.322 -0.426 RESID 93 (G): N 106.355 106.355 107.902 -1.547 RESID 93 (G): CA 44.404 44.404 44.843 -0.439 RESID 93 (G): H 7.772 7.772 8.241 -0.469 RESID 94 (V): N 118.147 118.147 122.135 -3.988 RESID 94 (V): CA 61.921 61.921 63.995 -2.074 RESID 94 (V): H 7.838 7.838 8.159 -0.321 RESID 95 (T): N 116.905 116.905 118.873 -1.968 RESID 95 (T): CA 61.544 61.544 62.254 -0.710 RESID 95 (T): H 8.147 8.147 8.434 -0.287 RESID 96 (G): N 110.815 110.815 110.594 0.221 RESID 96 (G): CA 44.858 44.858 44.484 0.374 RESID 96 (G): H 8.318 8.318 7.852 0.466 RESID 97 (K): N 120.781 120.781 119.784 0.997 RESID 97 (K): CA 55.966 55.966 57.072 -1.107 RESID 97 (K): H 8.245 8.245 8.505 -0.260 RESID 98 (G): N 109.911 109.911 107.042 2.869 RESID 98 (G): CA 45.016 45.016 44.590 0.426 RESID 98 (G): H 8.485 8.485 7.676 0.809 RESID 99 (Q): N 119.745 119.745 120.579 -0.834 RESID 99 (Q): CA 55.478 55.478 55.634 -0.156 RESID 99 (Q): H 8.291 8.291 8.727 -0.436 RESID 100 (D): N 120.767 120.767 119.142 1.625 RESID 100 (D): CA 54.258 54.258 54.245 0.013 RESID 100 (D): H 8.372 8.372 8.319 0.053 RESID 101 (G): N 108.642 108.642 109.770 -1.128 RESID 101 (G): CA 45.087 45.087 45.843 -0.756 RESID 101 (G): H 8.273 8.273 7.887 0.386 RESID 102 (I): N 119.653 119.653 125.617 -5.964 RESID 102 (I): CA 61.114 61.114 61.959 -0.845 RESID 102 (I): H 7.990 7.990 8.027 -0.037 RESID 103 (G): N 112.288 112.288 115.335 -3.047 RESID 103 (G): CA 44.990 44.990 44.657 0.333 RESID 103 (G): H 8.517 8.517 8.421 0.096 RESID 104 (S): N 115.552 115.552 115.799 -0.247 RESID 104 (S): CA 58.120 58.120 58.587 -0.467 RESID 104 (S): H 8.163 8.163 8.314 -0.151 RESID 105 (K): N 122.601 122.601 125.422 -2.821 RESID 105 (K): CA 56.058 56.058 56.834 -0.776 RESID 105 (K): H 8.337 8.337 8.313 0.024 RESID 106 (A): N 124.219 124.219 123.865 0.354 RESID 106 (A): CA 52.213 52.213 52.650 -0.437 RESID 106 (A): H 8.153 8.153 8.105 0.048 RESID 107 (E): N 119.472 119.472 119.812 -0.340 RESID 107 (E): CA 55.794 55.794 55.187 0.607 RESID 107 (E): H 8.239 8.239 8.450 -0.211 RESID 108 (K): N 123.677 123.677 121.509 2.168 RESID 108 (K): CA 56.383 56.383 56.572 -0.188 RESID 108 (K): H 8.605 8.605 8.438 0.167 RESID 109 (T): N 115.958 115.958 119.106 -3.148 RESID 109 (T): CA 62.041 62.041 61.651 0.390 RESID 109 (T): H 8.021 8.021 8.243 -0.222 RESID 110 (L): N 127.056 127.056 126.843 0.213 RESID 110 (L): CA 54.258 54.258 54.996 -0.738 RESID 110 (L): H 8.920 8.920 8.279 0.641 RESID 111 (G): N 106.863 106.863 108.885 -2.022 RESID 111 (G): CA 45.622 45.622 45.240 0.382 RESID 111 (G): H 8.418 8.418 8.611 -0.193 RESID 112 (D): N 115.365 115.365 118.836 -3.471 RESID 112 (D): CA 53.565 53.565 54.149 -0.584 RESID 112 (D): H 8.680 8.680 8.268 0.412 RESID 113 (F): N 115.749 115.749 118.159 -2.410 RESID 113 (F): CA 56.112 56.112 56.255 -0.143 RESID 113 (F): H 7.232 7.232 7.611 -0.379 RESID 114 (A): N 123.603 123.603 124.462 -0.859 RESID 114 (A): CA 50.537 50.537 50.359 0.178 RESID 114 (A): H 8.392 8.392 8.793 -0.401 RESID 115 (A): N 118.473 118.473 122.537 -4.064 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.098 -6.251 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.141 -2.842 RESID 117 (Y): CA 57.752 57.752 58.099 -0.347 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.325 -1.739 RESID 118 (A): CA 53.372 53.372 52.787 0.585 RESID 118 (A): H 9.290 9.290 8.695 0.595 RESID 119 (K): N 121.852 121.852 124.142 -2.290 RESID 119 (K): CA 58.120 58.120 58.627 -0.507 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.463 3.887 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.597 -4.603 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.539 1.114 RESID 123 (S): N 119.994 119.994 116.215 3.779 RESID 123 (S): CA 57.611 57.611 57.904 -0.292 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.731 3.663 RESID 124 (T): CA 61.652 61.652 61.800 -0.148 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.573 -0.071 RESID 125 (C): CA 57.197 57.197 58.600 -1.403 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.618 0.776 RESID 126 (K): CA 55.136 55.136 56.495 -1.359 RESID 126 (K): H 8.638 8.638 8.010 0.628 RESID 127 (G): N 111.594 111.594 107.459 4.135 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.658 1.496 RESID 128 (C): N 119.591 119.591 117.527 2.064 RESID 128 (C): CA 58.163 58.163 57.395 0.768 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.433 -0.137 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.985 -0.922 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.746 -3.274 RESID 131 (K): CA 56.014 56.014 56.889 -0.875 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.693 -2.452 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.968 0.151 RESID 133 (E): N 128.930 128.930 127.188 1.742 RESID 133 (E): CA 56.198 56.198 55.118 1.080 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.426 -1.215 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.046 -1.343 RESID 135 (G): CA 44.779 44.779 44.791 -0.012 RESID 135 (G): H 8.810 8.810 8.797 0.013 RESID 136 (Q): N 118.199 118.199 120.888 -2.689 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.087 -0.451 RESID 137 (V): CA 64.089 64.089 63.605 0.483 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.583 -3.113 RESID 138 (R): CA 53.214 53.214 54.203 -0.989 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.749 -0.134 RESID 139 (L): CA 52.424 52.424 53.142 -0.719 RESID 139 (L): H 9.080 9.080 8.900 0.180 RESID 140 (S): N 115.766 115.766 112.632 3.134 RESID 140 (S): CA 54.504 54.504 57.193 -2.689 RESID 140 (S): H 9.278 9.278 8.724 0.554 RESID 141 (K): N 118.714 118.714 124.462 -5.748 RESID 141 (K): CA 54.680 54.680 54.237 0.443 RESID 141 (K): H 7.840 7.840 8.117 -0.277 RESID 142 (K): N 126.494 126.494 125.928 0.566 RESID 142 (K): CA 54.522 54.522 57.542 -3.020 RESID 142 (K): H 8.063 8.063 8.283 -0.220 RESID 143 (M): N 119.894 119.894 123.615 -3.721 RESID 143 (M): CA 54.675 54.675 54.653 0.022 RESID 143 (M): H 8.804 8.804 8.679 0.125 RESID 144 (V): N 122.028 122.028 121.665 0.363 RESID 144 (V): CA 61.645 61.645 60.400 1.245 RESID 144 (V): H 8.193 8.193 8.571 -0.378 RESID 145 (D): N 131.694 131.694 129.449 2.245 RESID 145 (D): CA 50.326 50.326 51.222 -0.896 RESID 145 (D): H 9.811 9.811 8.666 1.145 RESID 146 (P): HA 4.108 4.108 4.247 -0.139 RESID 146 (P): CA 64.107 64.107 64.665 -0.558 RESID 147 (E): N 115.294 115.294 116.989 -1.695 RESID 147 (E): CA 56.541 56.541 57.056 -0.514 RESID 147 (E): H 8.320 8.320 8.413 -0.093 RESID 148 (K): N 117.929 117.929 118.711 -0.782 RESID 148 (K): CA 53.097 53.097 53.606 -0.509 RESID 148 (K): H 7.660 7.660 7.435 0.225 RESID 149 (P): HA 4.233 4.233 4.256 -0.023 RESID 149 (P): CA 64.886 64.886 64.682 0.204 RESID 150 (Q): N 119.531 119.531 114.478 5.053 RESID 150 (Q): CA 56.883 56.883 57.311 -0.428 RESID 150 (Q): H 9.378 9.378 8.258 1.120 RESID 151 (L): N 117.441 117.441 119.386 -1.945 RESID 151 (L): CA 54.333 54.333 55.812 -1.479 RESID 151 (L): H 7.142 7.142 7.433 -0.291 RESID 152 (G): N 103.991 103.991 104.923 -0.932 RESID 152 (G): CA 44.272 44.272 44.649 -0.377 RESID 152 (G): H 7.441 7.441 7.424 0.017 RESID 153 (M): N 120.094 120.094 120.346 -0.252 RESID 153 (M): CA 55.456 55.456 56.087 -0.631 RESID 153 (M): H 8.224 8.224 8.254 -0.030 RESID 154 (I): N 121.419 121.419 125.371 -3.952 RESID 154 (I): CA 58.867 58.867 59.306 -0.439 RESID 154 (I): H 8.168 8.168 8.650 -0.482 RESID 155 (D): N 118.739 118.739 127.883 -9.144 RESID 155 (D): CA 55.803 55.803 54.524 1.279 RESID 155 (D): H 7.966 7.966 8.575 -0.609 RESID 156 (R): N 123.603 123.603 124.307 -0.704 RESID 156 (R): CA 54.689 54.689 55.022 -0.333 RESID 156 (R): H 7.803 7.803 8.153 -0.350 RESID 157 (W): N 122.394 122.394 125.929 -3.535 RESID 157 (W): CA 56.769 56.769 56.434 0.335 RESID 157 (W): H 8.527 8.527 8.245 0.282 RESID 158 (Y): N 114.400 114.400 114.356 0.044 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.093 0.659 RESID 159 (H): N 120.603 120.603 121.419 -0.816 RESID 159 (H): CA 57.330 57.330 55.409 1.921 RESID 159 (H): H 9.511 9.511 8.246 1.265 RESID 160 (P): HA 4.096 4.096 4.199 -0.103 RESID 160 (P): CA 67.118 67.118 65.706 1.412 RESID 161 (G): N 102.275 102.275 107.737 -5.462 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.620 0.587 RESID 162 (C): CA 62.166 62.166 62.290 -0.124 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.022 2.813 RESID 163 (F): CA 60.820 60.820 61.755 -0.935 RESID 163 (F): H 8.659 8.659 8.638 0.021 RESID 164 (V): N 115.858 115.858 119.601 -3.743 RESID 164 (V): CA 66.673 66.673 66.608 0.065 RESID 164 (V): H 8.235 8.235 8.364 -0.129 RESID 165 (K): N 118.473 118.473 119.720 -1.247 RESID 165 (K): CA 58.727 58.727 59.315 -0.588 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.716 -0.067 RESID 166 (N): CA 52.635 52.635 52.687 -0.052 RESID 166 (N): H 7.171 7.171 7.420 -0.249 RESID 167 (R): N 119.145 119.145 120.087 -0.942 RESID 167 (R): CA 60.481 60.481 60.127 0.354 RESID 167 (R): H 7.119 7.119 7.513 -0.394 RESID 168 (E): N 118.509 118.509 119.527 -1.018 RESID 168 (E): CA 59.103 59.103 59.502 -0.399 RESID 168 (E): H 8.424 8.424 8.558 -0.134 RESID 169 (E): N 122.739 122.739 120.428 2.311 RESID 169 (E): CA 58.892 58.892 58.482 0.410 RESID 169 (E): H 8.395 8.395 8.509 -0.114 RESID 170 (L): N 115.955 115.955 116.860 -0.905 RESID 170 (L): CA 54.925 54.925 54.889 0.036 RESID 170 (L): H 7.761 7.761 7.829 -0.068 RESID 171 (G): N 106.618 106.618 106.364 0.254 RESID 171 (G): CA 45.188 45.188 45.764 -0.576 RESID 171 (G): H 7.734 7.734 7.757 -0.023 RESID 172 (F): N 123.738 123.738 121.333 2.405 RESID 172 (F): CA 57.734 57.734 56.108 1.627 RESID 172 (F): H 8.125 8.125 8.199 -0.074 RESID 173 (R): N 126.794 126.794 125.247 1.547 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.507 -0.332 RESID 174 (P): CA 65.163 65.163 65.251 -0.088 RESID 175 (E): N 112.619 112.619 116.944 -4.325 RESID 175 (E): CA 56.944 56.944 56.878 0.066 RESID 175 (E): H 8.966 8.966 8.604 0.362 RESID 176 (Y): N 122.386 122.386 119.462 2.924 RESID 176 (Y): CA 52.993 52.993 58.770 -5.777 RESID 176 (Y): H 7.514 7.514 7.069 0.445 RESID 177 (S): N 112.252 112.252 116.562 -4.310 RESID 177 (S): CA 55.415 55.415 56.049 -0.634 RESID 177 (S): H 8.126 8.126 9.622 -1.496 RESID 178 (A): N 121.897 121.897 124.349 -2.452 RESID 178 (A): CA 53.959 53.959 55.366 -1.407 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.441 -5.078 RESID 179 (S): CA 58.892 58.892 59.946 -1.054 RESID 179 (S): H 7.450 7.450 8.184 -0.734 RESID 180 (Q): N 118.340 118.340 119.595 -1.255 RESID 180 (Q): CA 55.953 55.953 55.553 0.400 RESID 180 (Q): H 7.598 7.598 7.278 0.320 RESID 181 (L): N 119.508 119.508 121.490 -1.982 RESID 181 (L): CA 55.136 55.136 55.283 -0.147 RESID 181 (L): H 7.652 7.652 7.498 0.154 RESID 182 (K): N 128.519 128.519 125.106 3.413 RESID 182 (K): CA 58.640 58.640 58.051 0.589 RESID 182 (K): H 9.088 9.088 8.748 0.340 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.705 0.224 RESID 184 (F): N 122.827 122.827 123.306 -0.479 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.181 -0.019 RESID 185 (S): N 107.653 107.653 114.540 -6.887 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.434 0.264 RESID 186 (L): H 7.401 7.401 7.385 0.016 RESID 187 (L): N 118.799 118.799 120.094 -1.295 RESID 187 (L): CA 54.130 54.130 53.758 0.372 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.069 -1.817 RESID 188 (A): CA 51.748 51.748 52.148 -0.400 RESID 188 (A): H 8.753 8.753 8.407 0.346 RESID 189 (T): N 118.939 118.939 117.814 1.125 RESID 189 (T): CA 67.109 67.109 67.380 -0.271 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.252 -1.767 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.273 -0.692 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.772 0.824 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.868 0.345 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.376 -0.866 RESID 193 (E): H 8.218 8.218 8.145 0.073 RESID 194 (A): N 121.240 121.240 121.941 -0.701 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.699 -0.072 RESID 195 (L): N 118.009 118.009 118.853 -0.844 RESID 195 (L): CA 57.254 57.254 57.843 -0.589 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.277 -0.358 RESID 196 (K): CA 59.454 59.454 59.616 -0.162 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 117.281 -1.983 RESID 197 (K): CA 58.085 58.085 58.760 -0.675 RESID 197 (K): H 7.322 7.322 7.899 -0.577 RESID 198 (Q): N 115.826 115.826 115.916 -0.090 RESID 198 (Q): CA 57.281 57.281 57.078 0.203 RESID 198 (Q): H 7.315 7.315 7.615 -0.300 RESID 199 (L): N 117.828 117.828 122.437 -4.609 RESID 199 (L): CA 51.380 51.380 52.112 -0.732 RESID 199 (L): H 8.025 8.025 8.291 -0.266 RESID 200 (P): CA 63.527 63.527 64.004 -0.477 RESID 201 (G): N 108.409 108.409 107.550 0.859 RESID 201 (G): CA 44.297 44.297 45.297 -1.000 RESID 201 (G): H 8.370 8.370 8.205 0.165 RESID 202 (V): N 120.044 120.044 123.138 -3.094 RESID 202 (V): CA 61.298 61.298 62.200 -0.902 RESID 202 (V): H 8.050 8.050 8.227 -0.177 RESID 203 (K): N 124.891 124.891 125.014 -0.123 RESID 203 (K): CA 55.636 55.636 56.442 -0.806 RESID 203 (K): H 8.350 8.350 8.276 0.074 RESID 204 (S): N 117.895 117.895 117.272 0.623 RESID 204 (S): CA 57.849 57.849 57.454 0.395 RESID 204 (S): H 8.375 8.375 8.329 0.046 RESID 205 (E): N 123.136 123.136 120.918 2.218 RESID 205 (E): CA 56.237 56.237 57.897 -1.660 RESID 205 (E): H 8.516 8.516 8.861 -0.345 RESID 206 (G): N 109.546 109.546 109.055 0.491 RESID 206 (G): CA 44.867 44.867 45.444 -0.577 RESID 206 (G): H 8.378 8.378 8.248 0.130 RESID 207 (K): N 120.795 120.795 120.650 0.145 RESID 207 (K): CA 55.675 55.675 56.214 -0.539 RESID 207 (K): H 8.120 8.120 8.291 -0.171 RESID 208 (R): N 122.719 122.719 123.811 -1.092 RESID 208 (R): CA 55.610 55.610 55.762 -0.152 RESID 208 (R): H 8.403 8.403 8.679 -0.276 RESID 209 (K): N 122.771 122.771 122.072 0.699 RESID 209 (K): CA 56.294 56.294 57.770 -1.476 RESID 209 (K): H 8.344 8.344 8.808 -0.464 RESID 210 (G): N 110.488 110.488 107.609 2.879 RESID 210 (G): CA 45.060 45.060 45.472 -0.412 RESID 210 (G): H 8.587 8.587 8.169 0.418 RESID 211 (D): N 120.011 120.011 120.616 -0.605 RESID 211 (D): CA 53.933 53.933 54.895 -0.962 RESID 211 (D): H 8.192 8.192 8.058 0.134 RESID 212 (E): N 120.328 120.328 118.401 1.927 RESID 212 (E): CA 56.435 56.435 57.278 -0.843 RESID 212 (E): H 8.386 8.386 8.368 0.018 RESID 213 (V): N 119.504 119.504 117.861 1.643 RESID 213 (V): CA 61.539 61.539 62.819 -1.280 RESID 213 (V): H 8.070 8.070 8.016 0.054 N HA C CA CB H RESID 4 (S): -0.925 ----- ----- -0.534 ----- -0.090 RESID 5 (S): 1.923 ----- ----- -0.908 ----- 0.425 RESID 6 (D): 1.317 ----- ----- -0.593 ----- -0.086 RESID 7 (K): 1.954 ----- ----- -1.065 ----- 0.457 RESID 8 (L): -0.432 ----- ----- 0.106 ----- 0.042 RESID 9 (Y): -5.486 ----- ----- -2.136 ----- -0.752 RESID 10 (R): 0.274 ----- ----- -0.671 ----- -0.539 RESID 11 (V): -1.866 ----- ----- -1.560 ----- 0.098 RESID 12 (E): -4.969 ----- ----- -0.527 ----- 0.018 RESID 13 (Y): -1.898 ----- ----- -0.624 ----- -0.566 RESID 14 (A): -1.772 ----- ----- 0.869 ----- 0.643 RESID 15 (K): -1.798 ----- ----- -0.483 ----- -1.952 RESID 16 (S): 3.780 ----- ----- 0.035 ----- 0.310 RESID 17 (G): 2.278 ----- ----- 0.110 ----- 0.424 RESID 18 (R): -4.666 ----- ----- -0.099 ----- 0.893 RESID 19 (A): 0.960 ----- ----- -0.509 ----- 0.705 RESID 20 (S): -1.287 ----- ----- 0.071 ----- 0.288 RESID 21 (C): 0.054 ----- ----- -1.762 ----- -0.675 RESID 22 (K): -1.026 ----- ----- -1.721 ----- 0.401 RESID 23 (K): 2.081 ----- ----- -0.980 ----- 1.082 RESID 24 (C): 0.101 ----- ----- 0.934 ----- 0.022 RESID 25 (S): 2.146 ----- ----- 0.821 ----- -0.180 RESID 26 (E): -1.876 ----- ----- -1.631 ----- 0.695 RESID 27 (S): 0.535 ----- ----- 0.041 ----- 0.058 RESID 28 (I): 3.039 ----- ----- -0.497 ----- -0.621 RESID 29 (P): ----- ----- ----- 0.403 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.188 ----- 0.421 RESID 31 (D): -0.003 ----- ----- 1.104 ----- 0.214 RESID 32 (S): 1.055 ----- ----- 0.065 ----- 0.134 RESID 33 (L): -2.442 ----- ----- 0.371 ----- 0.096 RESID 34 (R): 0.113 ----- ----- -0.597 ----- 0.477 RESID 35 (M): -0.757 ----- ----- -1.400 ----- -0.144 RESID 36 (A): 1.359 ----- ----- -0.729 ----- 0.625 RESID 37 (I): -6.345 ----- ----- -0.029 ----- -0.215 RESID 38 (M): -4.134 ----- ----- -4.828 ----- -0.328 RESID 39 (V): 0.027 ----- ----- -1.197 ----- 0.574 RESID 40 (Q): -0.779 ----- ----- -0.600 ----- -0.088 RESID 42 (P): ----- ----- ----- -1.118 ----- ----- RESID 43 (M): -1.877 ----- ----- 0.134 ----- 0.087 RESID 44 (F): 1.052 ----- ----- -0.639 ----- 0.002 RESID 45 (D): -3.990 ----- ----- -1.994 ----- -0.248 RESID 46 (G): 0.631 ----- ----- -0.459 ----- -0.579 RESID 47 (K): -4.768 ----- ----- -1.113 ----- -0.197 RESID 48 (V): -8.789 ----- ----- -2.683 ----- 0.193 RESID 49 (P): ----- ----- ----- 0.177 ----- ----- RESID 50 (H): 1.206 ----- ----- -1.186 ----- 1.062 RESID 51 (W): -2.974 ----- ----- 0.309 ----- 0.580 RESID 52 (Y): -1.482 ----- ----- -1.331 ----- 0.105 RESID 53 (H): -1.940 ----- ----- 1.456 ----- 0.416 RESID 54 (F): -1.264 ----- ----- 0.977 ----- 0.206 RESID 55 (S): -5.985 ----- ----- -0.462 ----- 0.520 RESID 56 (C): -1.826 ----- ----- 0.535 ----- -1.285 RESID 57 (F): -3.823 ----- ----- -0.488 ----- -0.133 RESID 58 (W): 0.605 ----- ----- -1.474 ----- -1.022 RESID 59 (K): -2.337 ----- ----- -1.559 ----- -0.050 RESID 60 (V): -3.289 ----- ----- 0.221 ----- -0.213 RESID 61 (G): -1.425 ----- ----- 0.753 ----- 0.110 RESID 62 (H): -1.724 ----- ----- -0.292 ----- 0.334 RESID 63 (S): -0.177 ----- ----- -0.046 ----- -0.208 RESID 64 (I): 2.994 ----- ----- -0.459 ----- -0.026 RESID 65 (R): -0.816 ----- ----- -0.327 ----- 0.136 RESID 66 (H): -0.949 ----- ----- -0.728 ----- 0.945 RESID 67 (P): ----- ----- ----- -0.097 ----- ----- RESID 68 (D): -5.723 ----- ----- -1.499 ----- 0.179 RESID 69 (V): 1.278 ----- ----- -1.596 ----- -0.066 RESID 70 (E): -3.697 ----- ----- -0.323 ----- -0.107 RESID 71 (V): -1.845 ----- ----- -0.804 ----- -0.105 RESID 72 (D): 2.776 ----- ----- 0.497 ----- 0.063 RESID 73 (G): -0.575 ----- ----- -1.212 ----- -0.082 RESID 74 (F): -0.626 ----- ----- 0.484 ----- -0.056 RESID 75 (S): -3.522 ----- ----- -0.482 ----- -0.155 RESID 76 (E): -1.136 ----- ----- -0.305 ----- -0.129 RESID 77 (L): -1.697 ----- ----- -0.931 ----- -0.230 RESID 78 (R): -0.738 ----- ----- 0.364 ----- 0.183 RESID 79 (W): -0.148 ----- ----- 0.761 ----- 0.048 RESID 80 (D): -0.342 ----- ----- -0.703 ----- 0.292 RESID 81 (D): -0.968 ----- ----- -0.322 ----- -0.488 RESID 82 (Q): 2.143 ----- ----- 0.446 ----- 0.368 RESID 83 (Q): -3.900 ----- ----- -0.545 ----- -0.092 RESID 84 (K): -1.382 ----- ----- -0.720 ----- -0.548 RESID 85 (V): 2.052 ----- ----- -0.604 ----- 0.288 RESID 86 (K): -2.245 ----- ----- 0.069 ----- 0.249 RESID 87 (K): -1.405 ----- ----- -1.249 ----- 0.329 RESID 88 (T): 0.691 ----- ----- 0.540 ----- -0.303 RESID 89 (A): 0.534 ----- ----- -0.044 ----- 0.121 RESID 90 (E): -1.336 ----- ----- -0.444 ----- 0.239 RESID 91 (A): -1.073 ----- ----- 0.079 ----- -0.302 RESID 92 (G): 0.077 ----- ----- 0.406 ----- -0.426 RESID 93 (G): -1.547 ----- ----- -0.439 ----- -0.469 RESID 94 (V): -3.988 ----- ----- -2.074 ----- -0.321 RESID 95 (T): -1.968 ----- ----- -0.710 ----- -0.287 RESID 96 (G): 0.221 ----- ----- 0.374 ----- 0.466 RESID 97 (K): 0.997 ----- ----- -1.107 ----- -0.260 RESID 98 (G): 2.869 ----- ----- 0.426 ----- 0.809 RESID 99 (Q): -0.834 ----- ----- -0.156 ----- -0.436 RESID 100 (D): 1.625 ----- ----- 0.013 ----- 0.053 RESID 101 (G): -1.128 ----- ----- -0.756 ----- 0.386 RESID 102 (I): -5.964 ----- ----- -0.845 ----- -0.037 RESID 103 (G): -3.047 ----- ----- 0.333 ----- 0.096 RESID 104 (S): -0.247 ----- ----- -0.467 ----- -0.151 RESID 105 (K): -2.821 ----- ----- -0.776 ----- 0.024 RESID 106 (A): 0.354 ----- ----- -0.437 ----- 0.048 RESID 107 (E): -0.340 ----- ----- 0.607 ----- -0.211 RESID 108 (K): 2.168 ----- ----- -0.188 ----- 0.167 RESID 109 (T): -3.148 ----- ----- 0.390 ----- -0.222 RESID 110 (L): 0.213 ----- ----- -0.738 ----- 0.641 RESID 111 (G): -2.022 ----- ----- 0.382 ----- -0.193 RESID 112 (D): -3.471 ----- ----- -0.584 ----- 0.412 RESID 113 (F): -2.410 ----- ----- -0.143 ----- -0.379 RESID 114 (A): -0.859 ----- ----- 0.178 ----- -0.401 RESID 115 (A): -4.064 ----- ----- -0.554 ----- 0.076 RESID 116 (E): -6.251 ----- ----- -0.597 ----- 0.347 RESID 117 (Y): -2.842 ----- ----- -0.347 ----- -0.509 RESID 118 (A): -1.739 ----- ----- 0.585 ----- 0.595 RESID 119 (K): -2.290 ----- ----- -0.507 ----- -1.987 RESID 120 (S): 3.887 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.603 ----- ----- 0.152 ----- 1.114 RESID 123 (S): 3.779 ----- ----- -0.292 ----- 1.757 RESID 124 (T): 3.663 ----- ----- -0.148 ----- 0.791 RESID 125 (C): -0.071 ----- ----- -1.403 ----- -0.227 RESID 126 (K): 0.776 ----- ----- -1.359 ----- 0.628 RESID 127 (G): 4.135 ----- ----- -0.484 ----- 1.496 RESID 128 (C): 2.064 ----- ----- 0.768 ----- 0.412 RESID 129 (M): -0.137 ----- ----- -0.110 ----- -0.074 RESID 130 (E): -0.922 ----- ----- -1.162 ----- 0.827 RESID 131 (K): -3.274 ----- ----- -0.875 ----- 0.011 RESID 132 (I): -2.452 ----- ----- -0.524 ----- 0.151 RESID 133 (E): 1.742 ----- ----- 1.080 ----- 0.160 RESID 134 (K): -1.215 ----- ----- -0.133 ----- -0.325 RESID 135 (G): -1.343 ----- ----- -0.012 ----- 0.013 RESID 136 (Q): -2.689 ----- ----- -1.715 ----- -0.194 RESID 137 (V): -0.451 ----- ----- 0.483 ----- 0.125 RESID 138 (R): -3.113 ----- ----- -0.989 ----- 0.374 RESID 139 (L): -0.134 ----- ----- -0.719 ----- 0.180 RESID 140 (S): 3.134 ----- ----- -2.689 ----- 0.554 RESID 141 (K): -5.748 ----- ----- 0.443 ----- -0.277 RESID 142 (K): 0.566 ----- ----- -3.020 ----- -0.220 RESID 143 (M): -3.721 ----- ----- 0.022 ----- 0.125 RESID 144 (V): 0.363 ----- ----- 1.245 ----- -0.378 RESID 145 (D): 2.245 ----- ----- -0.896 ----- 1.145 RESID 146 (P): ----- -0.139 ----- -0.558 ----- ----- RESID 147 (E): -1.695 ----- ----- -0.514 ----- -0.093 RESID 148 (K): -0.782 ----- ----- -0.509 ----- 0.225 RESID 149 (P): ----- -0.023 ----- 0.204 ----- ----- RESID 150 (Q): 5.053 ----- ----- -0.428 ----- 1.120 RESID 151 (L): -1.945 ----- ----- -1.479 ----- -0.291 RESID 152 (G): -0.932 ----- ----- -0.377 ----- 0.017 RESID 153 (M): -0.252 ----- ----- -0.631 ----- -0.030 RESID 154 (I): -3.952 ----- ----- -0.439 ----- -0.482 RESID 155 (D): -9.144 ----- ----- 1.279 ----- -0.609 RESID 156 (R): -0.704 ----- ----- -0.333 ----- -0.350 RESID 157 (W): -3.535 ----- ----- 0.335 ----- 0.282 RESID 158 (Y): 0.044 ----- ----- -1.478 ----- 0.659 RESID 159 (H): -0.816 ----- ----- 1.921 ----- 1.265 RESID 160 (P): ----- -0.103 ----- 1.412 ----- ----- RESID 161 (G): -5.462 ----- ----- -0.622 ----- 0.592 RESID 162 (C): 0.587 ----- ----- -0.124 ----- -1.032 RESID 163 (F): 2.813 ----- ----- -0.935 ----- 0.021 RESID 164 (V): -3.743 ----- ----- 0.065 ----- -0.129 RESID 165 (K): -1.247 ----- ----- -0.588 ----- -0.452 RESID 166 (N): -0.067 ----- ----- -0.052 ----- -0.249 RESID 167 (R): -0.942 ----- ----- 0.354 ----- -0.394 RESID 168 (E): -1.018 ----- ----- -0.399 ----- -0.134 RESID 169 (E): 2.311 ----- ----- 0.410 ----- -0.114 RESID 170 (L): -0.905 ----- ----- 0.036 ----- -0.068 RESID 171 (G): 0.254 ----- ----- -0.576 ----- -0.023 RESID 172 (F): 2.405 ----- ----- 1.627 ----- -0.074 RESID 173 (R): 1.547 ----- ----- -0.851 ----- -1.654 RESID 174 (P): ----- -0.332 ----- -0.088 ----- ----- RESID 175 (E): -4.325 ----- ----- 0.066 ----- 0.362 RESID 176 (Y): 2.924 ----- ----- -5.777 ----- 0.445 RESID 177 (S): -4.310 ----- ----- -0.634 ----- -1.496 RESID 178 (A): -2.452 ----- ----- -1.407 ----- -0.095 RESID 179 (S): -5.078 ----- ----- -1.054 ----- -0.734 RESID 180 (Q): -1.255 ----- ----- 0.400 ----- 0.320 RESID 181 (L): -1.982 ----- ----- -0.147 ----- 0.154 RESID 182 (K): 3.413 ----- ----- 0.589 ----- 0.340 RESID 183 (G): -0.998 ----- ----- -0.487 ----- 0.224 RESID 184 (F): -0.479 ----- ----- -0.376 ----- -0.019 RESID 185 (S): -6.887 ----- ----- -0.833 ----- -0.445 RESID 186 (L): -1.146 ----- ----- 0.264 ----- 0.016 RESID 187 (L): -1.295 ----- ----- 0.372 ----- -0.150 RESID 188 (A): -1.817 ----- ----- -0.400 ----- 0.346 RESID 189 (T): 1.125 ----- ----- -0.271 ----- 0.314 RESID 190 (E): -1.767 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.692 ----- ----- -0.295 ----- -0.637 RESID 192 (K): 0.824 ----- ----- 0.375 ----- 0.345 RESID 193 (E): -3.886 ----- ----- -0.866 ----- 0.073 RESID 194 (A): -0.701 ----- ----- -0.317 ----- -0.072 RESID 195 (L): -0.844 ----- ----- -0.589 ----- 0.359 RESID 196 (K): -0.358 ----- ----- -0.162 ----- 0.258 RESID 197 (K): -1.983 ----- ----- -0.675 ----- -0.577 RESID 198 (Q): -0.090 ----- ----- 0.203 ----- -0.300 RESID 199 (L): -4.609 ----- ----- -0.732 ----- -0.266 RESID 200 (P): ----- ----- ----- -0.477 ----- ----- RESID 201 (G): 0.859 ----- ----- -1.000 ----- 0.165 RESID 202 (V): -3.094 ----- ----- -0.902 ----- -0.177 RESID 203 (K): -0.123 ----- ----- -0.806 ----- 0.074 RESID 204 (S): 0.623 ----- ----- 0.395 ----- 0.046 RESID 205 (E): 2.218 ----- ----- -1.660 ----- -0.345 RESID 206 (G): 0.491 ----- ----- -0.577 ----- 0.130 RESID 207 (K): 0.145 ----- ----- -0.539 ----- -0.171 RESID 208 (R): -1.092 ----- ----- -0.152 ----- -0.276 RESID 209 (K): 0.699 ----- ----- -1.476 ----- -0.464 RESID 210 (G): 2.879 ----- ----- -0.412 ----- 0.418 RESID 211 (D): -0.605 ----- ----- -0.962 ----- 0.134 RESID 212 (E): 1.927 ----- ----- -0.843 ----- 0.018 RESID 213 (V): 1.643 ----- ----- -1.280 ----- 0.054 DATA CS_STAT_INFO N RMS: 2.642 ppm Count: 199 Average Difference: 0.924 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 4 Average Difference: 0.149 +/- 0.131 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: 1.005 ppm Count: 209 Average Difference: 0.426 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 199 Average Difference: -0.034 +/- 0.517 ppm ############################################################################ For conformer 71: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 57.040 -0.991 RESID 4 (S): N 117.200 117.200 117.498 -0.298 RESID 4 (S): CA 58.033 58.033 57.822 0.211 RESID 4 (S): H 8.517 8.517 8.501 0.016 RESID 5 (S): N 117.200 117.200 118.229 -1.029 RESID 5 (S): CA 57.862 57.862 57.797 0.065 RESID 5 (S): H 8.360 8.360 8.478 -0.118 RESID 6 (D): N 122.367 122.367 117.091 5.276 RESID 6 (D): CA 53.834 53.834 53.542 0.292 RESID 6 (D): H 8.319 8.319 8.446 -0.127 RESID 7 (K): N 120.499 120.499 121.295 -0.796 RESID 7 (K): CA 55.812 55.812 56.818 -1.006 RESID 7 (K): H 8.147 8.147 7.807 0.340 RESID 8 (L): N 123.053 123.053 121.347 1.706 RESID 8 (L): CA 55.461 55.461 54.855 0.605 RESID 8 (L): H 8.763 8.763 8.558 0.205 RESID 9 (Y): N 110.539 110.539 115.978 -5.439 RESID 9 (Y): CA 53.925 53.925 56.064 -2.139 RESID 9 (Y): H 6.704 6.704 7.449 -0.745 RESID 10 (R): N 120.781 120.781 120.513 0.268 RESID 10 (R): CA 54.084 54.084 54.763 -0.679 RESID 10 (R): H 8.290 8.290 8.820 -0.530 RESID 11 (V): N 122.794 122.794 124.654 -1.860 RESID 11 (V): CA 58.094 58.094 59.646 -1.552 RESID 11 (V): H 8.878 8.878 8.775 0.103 RESID 12 (E): N 119.267 119.267 124.213 -4.946 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.373 0.022 RESID 13 (Y): N 118.383 118.383 120.278 -1.895 RESID 13 (Y): CA 56.812 56.812 57.452 -0.640 RESID 13 (Y): H 7.798 7.798 8.356 -0.558 RESID 14 (A): N 125.582 125.582 127.353 -1.771 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.789 0.644 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.670 -0.484 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.002 3.792 RESID 16 (S): CA 56.576 56.576 56.535 0.041 RESID 16 (S): H 7.692 7.692 7.380 0.312 RESID 17 (G): N 108.978 108.978 106.670 2.308 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.269 -0.089 RESID 18 (R): H 8.473 8.473 7.565 0.908 RESID 19 (A): N 123.894 123.894 122.944 0.950 RESID 19 (A): CA 51.704 51.704 52.225 -0.521 RESID 19 (A): H 8.773 8.773 8.072 0.701 RESID 20 (S): N 116.692 116.692 117.970 -1.278 RESID 20 (S): CA 56.681 56.681 56.597 0.084 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.213 0.060 RESID 21 (C): CA 57.694 57.694 59.472 -1.778 RESID 21 (C): H 8.043 8.043 8.724 -0.681 RESID 22 (K): N 128.187 128.187 129.224 -1.037 RESID 22 (K): CA 55.880 55.880 57.593 -1.713 RESID 22 (K): H 8.556 8.556 8.148 0.408 RESID 23 (K): N 121.212 121.212 119.132 2.080 RESID 23 (K): CA 57.076 57.076 58.054 -0.978 RESID 23 (K): H 8.954 8.954 7.877 1.077 RESID 24 (C): N 116.990 116.990 116.902 0.088 RESID 24 (C): CA 58.788 58.788 57.852 0.936 RESID 24 (C): H 8.159 8.159 8.143 0.016 RESID 25 (S): N 116.069 116.069 113.937 2.132 RESID 25 (S): CA 61.034 61.034 60.215 0.819 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.481 -1.881 RESID 26 (E): CA 55.136 55.136 56.774 -1.638 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.786 0.534 RESID 27 (S): CA 58.834 58.834 58.776 0.058 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.531 3.064 RESID 28 (I): CA 58.173 58.173 58.658 -0.485 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.187 0.392 RESID 30 (K): N 125.063 125.063 123.398 1.665 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.021 -0.001 RESID 31 (D): CA 57.374 57.374 56.275 1.099 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.669 1.077 RESID 32 (S): CA 58.427 58.427 58.347 0.080 RESID 32 (S): H 7.906 7.906 7.770 0.136 RESID 33 (L): N 123.097 123.097 125.542 -2.445 RESID 33 (L): CA 55.794 55.794 55.426 0.368 RESID 33 (L): H 8.808 8.808 8.714 0.094 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.081 -0.586 RESID 34 (R): H 9.076 9.076 8.591 0.485 RESID 35 (M): N 118.607 118.607 119.342 -0.735 RESID 35 (M): CA 53.003 53.003 54.387 -1.384 RESID 35 (M): H 8.521 8.521 8.655 -0.134 RESID 36 (A): N 123.494 123.494 122.082 1.412 RESID 36 (A): CA 49.299 49.299 50.069 -0.770 RESID 36 (A): H 9.440 9.440 8.813 0.627 RESID 37 (I): N 116.136 116.136 122.727 -6.591 RESID 37 (I): CA 59.805 59.805 59.575 0.230 RESID 37 (I): H 7.849 7.849 8.109 -0.260 RESID 38 (M): N 125.094 125.094 129.357 -4.263 RESID 38 (M): CA 52.292 52.292 56.957 -4.665 RESID 38 (M): H 8.242 8.242 8.491 -0.249 RESID 39 (V): N 121.400 121.400 123.753 -2.353 RESID 39 (V): CA 59.383 59.383 61.371 -1.988 RESID 39 (V): H 8.523 8.523 7.962 0.561 RESID 40 (Q): N 123.935 123.935 125.556 -1.621 RESID 40 (Q): CA 55.578 55.578 56.844 -1.266 RESID 40 (Q): H 8.402 8.402 8.564 -0.162 RESID 42 (P): CA 62.881 62.881 64.539 -1.658 RESID 43 (M): N 116.094 116.094 116.405 -0.311 RESID 43 (M): CA 55.596 55.596 55.868 -0.272 RESID 43 (M): H 8.014 8.014 7.655 0.359 RESID 44 (F): N 115.285 115.285 113.936 1.349 RESID 44 (F): CA 54.826 54.826 56.028 -1.202 RESID 44 (F): H 7.038 7.038 7.067 -0.029 RESID 45 (D): N 118.794 118.794 122.424 -3.630 RESID 45 (D): CA 53.162 53.162 54.970 -1.808 RESID 45 (D): H 8.373 8.373 8.629 -0.256 RESID 46 (G): N 110.990 110.990 110.926 0.064 RESID 46 (G): CA 44.234 44.234 44.688 -0.454 RESID 46 (G): H 7.382 7.382 7.832 -0.450 RESID 47 (K): N 116.894 116.894 121.112 -4.218 RESID 47 (K): CA 54.030 54.030 54.894 -0.864 RESID 47 (K): H 8.049 8.049 8.299 -0.250 RESID 48 (V): N 116.436 116.436 124.341 -7.905 RESID 48 (V): CA 56.703 56.703 58.533 -1.831 RESID 48 (V): H 8.920 8.920 8.739 0.181 RESID 49 (P): CA 61.596 61.596 61.571 0.026 RESID 50 (H): N 124.294 124.294 123.112 1.182 RESID 50 (H): CA 53.907 53.907 55.102 -1.195 RESID 50 (H): H 8.678 8.678 7.614 1.064 RESID 51 (W): N 121.479 121.479 124.411 -2.932 RESID 51 (W): CA 57.129 57.129 56.809 0.320 RESID 51 (W): H 8.756 8.756 8.173 0.583 RESID 52 (Y): N 114.163 114.163 115.631 -1.468 RESID 52 (Y): CA 56.066 56.066 57.400 -1.334 RESID 52 (Y): H 9.313 9.313 9.203 0.110 RESID 53 (H): N 118.763 118.763 120.699 -1.936 RESID 53 (H): CA 59.604 59.604 58.177 1.427 RESID 53 (H): H 8.838 8.838 8.419 0.418 RESID 54 (F): N 123.038 123.038 124.331 -1.293 RESID 54 (F): CA 63.458 63.458 62.486 0.972 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.954 -5.976 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.654 0.516 RESID 56 (C): N 119.739 119.739 121.588 -1.849 RESID 56 (C): CA 62.790 62.790 62.280 0.510 RESID 56 (C): H 7.016 7.016 8.311 -1.295 RESID 57 (F): N 117.761 117.761 121.712 -3.951 RESID 57 (F): CA 60.929 60.929 61.613 -0.684 RESID 57 (F): H 8.017 8.017 8.170 -0.153 RESID 58 (W): N 114.702 114.702 114.722 -0.020 RESID 58 (W): CA 56.453 56.453 58.123 -1.671 RESID 58 (W): H 6.496 6.496 7.583 -1.087 RESID 59 (K): N 117.393 117.393 118.550 -1.157 RESID 59 (K): CA 56.514 56.514 58.099 -1.585 RESID 59 (K): H 7.539 7.539 7.632 -0.093 RESID 60 (V): N 114.682 114.682 117.732 -3.050 RESID 60 (V): CA 62.105 62.105 62.556 -0.451 RESID 60 (V): H 7.072 7.072 7.355 -0.283 RESID 61 (G): N 105.827 105.827 106.534 -0.707 RESID 61 (G): CA 45.394 45.394 44.644 0.750 RESID 61 (G): H 7.428 7.428 7.371 0.057 RESID 62 (H): N 119.294 119.294 121.036 -1.742 RESID 62 (H): CA 55.540 55.540 56.073 -0.533 RESID 62 (H): H 7.560 7.560 7.378 0.182 RESID 63 (S): N 116.800 116.800 117.936 -1.136 RESID 63 (S): CA 57.052 57.052 57.714 -0.662 RESID 63 (S): H 8.374 8.374 8.627 -0.253 RESID 64 (I): N 125.724 125.724 122.391 3.333 RESID 64 (I): CA 60.192 60.192 60.922 -0.730 RESID 64 (I): H 8.765 8.765 8.778 -0.013 RESID 65 (R): N 126.352 126.352 127.247 -0.895 RESID 65 (R): CA 56.787 56.787 57.194 -0.407 RESID 65 (R): H 8.989 8.989 8.528 0.461 RESID 66 (H): N 115.852 115.852 117.154 -1.302 RESID 66 (H): CA 51.801 51.801 52.603 -0.802 RESID 66 (H): H 8.828 8.828 7.887 0.941 RESID 67 (P): CA 65.218 65.218 65.292 -0.074 RESID 68 (D): N 110.757 110.757 116.631 -5.874 RESID 68 (D): CA 54.924 54.924 56.473 -1.549 RESID 68 (D): H 8.534 8.534 8.376 0.158 RESID 69 (V): N 114.622 114.622 113.417 1.205 RESID 69 (V): CA 62.228 62.228 63.597 -1.369 RESID 69 (V): H 7.165 7.165 7.233 -0.068 RESID 70 (E): N 115.759 115.759 118.735 -2.976 RESID 70 (E): CA 57.436 57.436 57.532 -0.096 RESID 70 (E): H 7.841 7.841 7.862 -0.021 RESID 71 (V): N 117.015 117.015 118.878 -1.863 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.904 -0.097 RESID 72 (D): N 131.432 131.432 128.637 2.795 RESID 72 (D): CA 55.707 55.707 55.188 0.519 RESID 72 (D): H 9.015 9.015 8.946 0.069 RESID 73 (G): N 112.946 112.946 113.491 -0.545 RESID 73 (G): CA 44.920 44.920 46.145 -1.225 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.138 -0.605 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.690 -0.056 RESID 75 (S): N 109.154 109.154 112.703 -3.549 RESID 75 (S): CA 60.174 60.174 60.662 -0.488 RESID 75 (S): H 8.686 8.686 8.843 -0.157 RESID 76 (E): N 118.000 118.000 119.132 -1.132 RESID 76 (E): CA 55.987 55.987 56.301 -0.314 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.914 -1.679 RESID 77 (L): CA 53.829 53.829 54.757 -0.928 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.738 -0.732 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.415 0.203 RESID 79 (W): N 124.564 124.564 124.736 -0.172 RESID 79 (W): CA 61.693 61.693 60.923 0.770 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.825 -0.340 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.684 -0.959 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.131 2.145 RESID 82 (Q): CA 59.376 59.376 58.929 0.447 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.098 -0.548 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.425 -1.373 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.772 -0.599 RESID 85 (V): H 8.460 8.460 8.173 0.287 RESID 86 (K): N 118.221 118.221 120.483 -2.262 RESID 86 (K): CA 60.312 60.312 60.244 0.068 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 118.948 -1.426 RESID 87 (K): CA 58.507 58.507 59.749 -1.242 RESID 87 (K): H 8.643 8.643 8.315 0.328 RESID 88 (T): N 116.017 116.017 116.517 -0.500 RESID 88 (T): CA 66.081 66.081 66.569 -0.488 RESID 88 (T): H 7.837 7.837 8.197 -0.360 RESID 89 (A): N 123.210 123.210 123.222 -0.012 RESID 89 (A): CA 54.197 54.197 54.944 -0.747 RESID 89 (A): H 7.830 7.830 7.892 -0.062 RESID 90 (E): N 116.765 116.765 118.558 -1.793 RESID 90 (E): CA 57.866 57.866 58.668 -0.802 RESID 90 (E): H 7.712 7.712 7.458 0.254 RESID 91 (A): N 120.568 120.568 119.350 1.218 RESID 91 (A): CA 52.512 52.512 53.438 -0.926 RESID 91 (A): H 7.473 7.473 7.888 -0.415 RESID 92 (G): N 106.372 106.372 107.138 -0.766 RESID 92 (G): CA 45.200 45.200 44.816 0.384 RESID 92 (G): H 7.896 7.896 7.639 0.257 RESID 93 (G): N 106.355 106.355 109.402 -3.047 RESID 93 (G): CA 44.404 44.404 44.563 -0.159 RESID 93 (G): H 7.772 7.772 8.455 -0.683 RESID 94 (V): N 118.147 118.147 117.591 0.556 RESID 94 (V): CA 61.921 61.921 60.262 1.659 RESID 94 (V): H 7.838 7.838 7.735 0.103 RESID 95 (T): N 116.905 116.905 116.737 0.168 RESID 95 (T): CA 61.544 61.544 62.300 -0.756 RESID 95 (T): H 8.147 8.147 8.260 -0.113 RESID 96 (G): N 110.815 110.815 113.153 -2.338 RESID 96 (G): CA 44.858 44.858 44.901 -0.043 RESID 96 (G): H 8.318 8.318 8.514 -0.196 RESID 97 (K): N 120.781 120.781 121.595 -0.814 RESID 97 (K): CA 55.966 55.966 56.598 -0.632 RESID 97 (K): H 8.245 8.245 8.092 0.153 RESID 98 (G): N 109.911 109.911 110.123 -0.212 RESID 98 (G): CA 45.016 45.016 44.376 0.640 RESID 98 (G): H 8.485 8.485 8.365 0.120 RESID 99 (Q): N 119.745 119.745 121.574 -1.829 RESID 99 (Q): CA 55.478 55.478 55.393 0.085 RESID 99 (Q): H 8.291 8.291 8.381 -0.090 RESID 100 (D): N 120.767 120.767 125.123 -4.356 RESID 100 (D): CA 54.258 54.258 53.179 1.079 RESID 100 (D): H 8.372 8.372 8.580 -0.208 RESID 101 (G): N 108.642 108.642 108.305 0.337 RESID 101 (G): CA 45.087 45.087 45.217 -0.129 RESID 101 (G): H 8.273 8.273 8.394 -0.121 RESID 102 (I): N 119.653 119.653 117.993 1.660 RESID 102 (I): CA 61.114 61.114 61.161 -0.047 RESID 102 (I): H 7.990 7.990 8.108 -0.118 RESID 103 (G): N 112.288 112.288 109.085 3.203 RESID 103 (G): CA 44.990 44.990 44.563 0.427 RESID 103 (G): H 8.517 8.517 8.081 0.436 RESID 104 (S): N 115.552 115.552 116.335 -0.783 RESID 104 (S): CA 58.120 58.120 57.627 0.493 RESID 104 (S): H 8.163 8.163 8.279 -0.116 RESID 105 (K): N 122.601 122.601 121.230 1.371 RESID 105 (K): CA 56.058 56.058 55.708 0.350 RESID 105 (K): H 8.337 8.337 8.437 -0.100 RESID 106 (A): N 124.219 124.219 123.212 1.007 RESID 106 (A): CA 52.213 52.213 51.478 0.735 RESID 106 (A): H 8.153 8.153 8.338 -0.185 RESID 107 (E): N 119.472 119.472 119.529 -0.057 RESID 107 (E): CA 55.794 55.794 55.850 -0.056 RESID 107 (E): H 8.239 8.239 8.400 -0.161 RESID 108 (K): N 123.677 123.677 121.416 2.261 RESID 108 (K): CA 56.383 56.383 56.269 0.114 RESID 108 (K): H 8.605 8.605 8.430 0.175 RESID 109 (T): N 115.958 115.958 115.217 0.741 RESID 109 (T): CA 62.041 62.041 60.773 1.268 RESID 109 (T): H 8.021 8.021 8.217 -0.196 RESID 110 (L): N 127.056 127.056 126.977 0.079 RESID 110 (L): CA 54.258 54.258 55.129 -0.871 RESID 110 (L): H 8.920 8.920 8.389 0.531 RESID 111 (G): N 106.863 106.863 108.451 -1.588 RESID 111 (G): CA 45.622 45.622 45.356 0.266 RESID 111 (G): H 8.418 8.418 8.590 -0.172 RESID 112 (D): N 115.365 115.365 119.271 -3.906 RESID 112 (D): CA 53.565 53.565 54.432 -0.867 RESID 112 (D): H 8.680 8.680 8.404 0.276 RESID 113 (F): N 115.749 115.749 118.076 -2.327 RESID 113 (F): CA 56.112 56.112 56.261 -0.149 RESID 113 (F): H 7.232 7.232 7.689 -0.457 RESID 114 (A): N 123.603 123.603 124.499 -0.896 RESID 114 (A): CA 50.537 50.537 50.371 0.166 RESID 114 (A): H 8.392 8.392 8.787 -0.395 RESID 115 (A): N 118.473 118.473 122.506 -4.033 RESID 115 (A): CA 50.203 50.203 50.758 -0.555 RESID 115 (A): H 8.616 8.616 8.538 0.078 RESID 116 (E): N 114.847 114.847 121.070 -6.223 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.124 -2.825 RESID 117 (Y): CA 57.752 57.752 58.101 -0.349 RESID 117 (Y): H 7.921 7.921 8.424 -0.503 RESID 118 (A): N 124.586 124.586 126.351 -1.765 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.702 0.588 RESID 119 (K): N 121.852 121.852 124.136 -2.284 RESID 119 (K): CA 58.120 58.120 58.621 -0.501 RESID 119 (K): H 6.659 6.659 8.648 -1.989 RESID 120 (S): N 112.350 112.350 108.470 3.880 RESID 120 (S): CA 56.997 56.997 57.281 -0.284 RESID 120 (S): H 7.548 7.548 7.379 0.169 RESID 122 (R): N 114.994 114.994 119.586 -4.592 RESID 122 (R): CA 56.532 56.532 56.385 0.147 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.213 3.781 RESID 123 (S): CA 57.611 57.611 57.900 -0.289 RESID 123 (S): H 9.424 9.424 7.665 1.759 RESID 124 (T): N 118.394 118.394 114.742 3.652 RESID 124 (T): CA 61.652 61.652 61.806 -0.154 RESID 124 (T): H 8.685 8.685 7.894 0.791 RESID 125 (C): N 126.502 126.502 126.570 -0.068 RESID 125 (C): CA 57.197 57.197 58.592 -1.395 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.603 0.791 RESID 126 (K): CA 55.136 55.136 56.489 -1.353 RESID 126 (K): H 8.638 8.638 8.108 0.530 RESID 127 (G): N 111.594 111.594 107.444 4.150 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.668 1.486 RESID 128 (C): N 119.591 119.591 117.535 2.056 RESID 128 (C): CA 58.163 58.163 57.395 0.768 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.434 -0.138 RESID 129 (M): CA 56.505 56.505 56.605 -0.100 RESID 129 (M): H 8.163 8.163 8.242 -0.079 RESID 130 (E): N 119.063 119.063 119.989 -0.926 RESID 130 (E): CA 54.534 54.534 55.708 -1.174 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.765 -3.293 RESID 131 (K): CA 56.014 56.014 56.895 -0.881 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.674 -2.433 RESID 132 (I): CA 60.376 60.376 60.905 -0.529 RESID 132 (I): H 8.119 8.119 7.970 0.149 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.120 1.078 RESID 133 (E): H 8.721 8.721 8.560 0.161 RESID 134 (K): N 122.211 122.211 123.433 -1.222 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.595 -0.322 RESID 135 (G): N 113.703 113.703 115.034 -1.331 RESID 135 (G): CA 44.779 44.779 44.797 -0.018 RESID 135 (G): H 8.810 8.810 8.801 0.009 RESID 136 (Q): N 118.199 118.199 120.872 -2.673 RESID 136 (Q): CA 54.504 54.504 56.216 -1.712 RESID 136 (Q): H 7.649 7.649 7.840 -0.191 RESID 137 (V): N 122.636 122.636 123.082 -0.446 RESID 137 (V): CA 64.089 64.089 63.600 0.489 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.584 -3.114 RESID 138 (R): CA 53.214 53.214 54.199 -0.985 RESID 138 (R): H 8.923 8.923 8.549 0.374 RESID 139 (L): N 121.615 121.615 121.760 -0.145 RESID 139 (L): CA 52.424 52.424 53.145 -0.721 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.572 3.194 RESID 140 (S): CA 54.504 54.504 57.160 -2.656 RESID 140 (S): H 9.278 9.278 8.724 0.554 RESID 141 (K): N 118.714 118.714 124.705 -5.991 RESID 141 (K): CA 54.680 54.680 54.551 0.129 RESID 141 (K): H 7.840 7.840 8.117 -0.277 RESID 142 (K): N 126.494 126.494 124.854 1.640 RESID 142 (K): CA 54.522 54.522 57.281 -2.759 RESID 142 (K): H 8.063 8.063 8.337 -0.274 RESID 143 (M): N 119.894 119.894 122.173 -2.279 RESID 143 (M): CA 54.675 54.675 54.415 0.260 RESID 143 (M): H 8.804 8.804 8.793 0.011 RESID 144 (V): N 122.028 122.028 122.224 -0.196 RESID 144 (V): CA 61.645 61.645 61.070 0.575 RESID 144 (V): H 8.193 8.193 8.528 -0.335 RESID 145 (D): N 131.694 131.694 128.076 3.618 RESID 145 (D): CA 50.326 50.326 51.641 -1.315 RESID 145 (D): H 9.811 9.811 8.618 1.193 RESID 146 (P): HA 4.108 4.108 4.270 -0.162 RESID 146 (P): CA 64.107 64.107 64.174 -0.067 RESID 147 (E): N 115.294 115.294 117.355 -2.061 RESID 147 (E): CA 56.541 56.541 57.416 -0.875 RESID 147 (E): H 8.320 8.320 8.694 -0.374 RESID 148 (K): N 117.929 117.929 118.167 -0.238 RESID 148 (K): CA 53.097 53.097 53.539 -0.442 RESID 148 (K): H 7.660 7.660 7.450 0.210 RESID 149 (P): HA 4.233 4.233 4.380 -0.147 RESID 149 (P): CA 64.886 64.886 64.838 0.048 RESID 150 (Q): N 119.531 119.531 116.421 3.110 RESID 150 (Q): CA 56.883 56.883 57.571 -0.688 RESID 150 (Q): H 9.378 9.378 8.365 1.013 RESID 151 (L): N 117.441 117.441 118.364 -0.923 RESID 151 (L): CA 54.333 54.333 55.661 -1.328 RESID 151 (L): H 7.142 7.142 7.414 -0.272 RESID 152 (G): N 103.991 103.991 105.675 -1.684 RESID 152 (G): CA 44.272 44.272 44.751 -0.479 RESID 152 (G): H 7.441 7.441 7.357 0.084 RESID 153 (M): N 120.094 120.094 122.518 -2.424 RESID 153 (M): CA 55.456 55.456 56.039 -0.583 RESID 153 (M): H 8.224 8.224 8.284 -0.060 RESID 154 (I): N 121.419 121.419 125.328 -3.909 RESID 154 (I): CA 58.867 58.867 59.042 -0.175 RESID 154 (I): H 8.168 8.168 8.815 -0.647 RESID 155 (D): N 118.739 118.739 128.313 -9.574 RESID 155 (D): CA 55.803 55.803 54.497 1.306 RESID 155 (D): H 7.966 7.966 8.588 -0.622 RESID 156 (R): N 123.603 123.603 124.290 -0.687 RESID 156 (R): CA 54.689 54.689 55.027 -0.338 RESID 156 (R): H 7.803 7.803 8.155 -0.352 RESID 157 (W): N 122.394 122.394 125.905 -3.511 RESID 157 (W): CA 56.769 56.769 56.441 0.328 RESID 157 (W): H 8.527 8.527 8.243 0.284 RESID 158 (Y): N 114.400 114.400 114.344 0.056 RESID 158 (Y): CA 56.389 56.389 57.864 -1.475 RESID 158 (Y): H 9.752 9.752 9.098 0.654 RESID 159 (H): N 120.603 120.603 121.399 -0.796 RESID 159 (H): CA 57.330 57.330 55.465 1.865 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.707 1.411 RESID 161 (G): N 102.275 102.275 107.741 -5.466 RESID 161 (G): CA 46.543 46.543 47.168 -0.625 RESID 161 (G): H 9.233 9.233 8.638 0.595 RESID 162 (C): N 122.207 122.207 121.640 0.567 RESID 162 (C): CA 62.166 62.166 62.301 -0.135 RESID 162 (C): H 7.172 7.172 8.206 -1.034 RESID 163 (F): N 123.835 123.835 121.012 2.823 RESID 163 (F): CA 60.820 60.820 61.745 -0.925 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.589 -3.731 RESID 164 (V): CA 66.673 66.673 66.606 0.067 RESID 164 (V): H 8.235 8.235 8.360 -0.124 RESID 165 (K): N 118.473 118.473 119.707 -1.234 RESID 165 (K): CA 58.727 58.727 59.306 -0.579 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.723 -0.074 RESID 166 (N): CA 52.635 52.635 52.675 -0.040 RESID 166 (N): H 7.171 7.171 7.417 -0.246 RESID 167 (R): N 119.145 119.145 120.092 -0.947 RESID 167 (R): CA 60.481 60.481 60.129 0.352 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.525 -1.016 RESID 168 (E): CA 59.103 59.103 59.506 -0.403 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.156 2.583 RESID 169 (E): CA 58.892 58.892 58.380 0.512 RESID 169 (E): H 8.395 8.395 8.478 -0.083 RESID 170 (L): N 115.955 115.955 116.599 -0.644 RESID 170 (L): CA 54.925 54.925 54.777 0.148 RESID 170 (L): H 7.761 7.761 7.689 0.072 RESID 171 (G): N 106.618 106.618 106.260 0.358 RESID 171 (G): CA 45.188 45.188 45.534 -0.346 RESID 171 (G): H 7.734 7.734 7.661 0.073 RESID 172 (F): N 123.738 123.738 121.337 2.401 RESID 172 (F): CA 57.734 57.734 56.098 1.636 RESID 172 (F): H 8.125 8.125 8.198 -0.073 RESID 173 (R): N 126.794 126.794 125.254 1.540 RESID 173 (R): CA 55.154 55.154 55.996 -0.842 RESID 173 (R): H 5.925 5.925 7.579 -1.654 RESID 174 (P): HA 4.175 4.175 4.508 -0.333 RESID 174 (P): CA 65.163 65.163 65.250 -0.087 RESID 175 (E): N 112.619 112.619 116.976 -4.357 RESID 175 (E): CA 56.944 56.944 56.926 0.018 RESID 175 (E): H 8.966 8.966 8.465 0.501 RESID 176 (Y): N 122.386 122.386 119.455 2.931 RESID 176 (Y): CA 52.993 52.993 58.783 -5.790 RESID 176 (Y): H 7.514 7.514 7.071 0.443 RESID 177 (S): N 112.252 112.252 116.553 -4.301 RESID 177 (S): CA 55.415 55.415 56.052 -0.637 RESID 177 (S): H 8.126 8.126 9.620 -1.494 RESID 178 (A): N 121.897 121.897 124.348 -2.451 RESID 178 (A): CA 53.959 53.959 55.358 -1.399 RESID 178 (A): H 8.449 8.449 8.542 -0.093 RESID 179 (S): N 106.363 106.363 111.390 -5.027 RESID 179 (S): CA 58.892 58.892 59.804 -0.912 RESID 179 (S): H 7.450 7.450 8.235 -0.785 RESID 180 (Q): N 118.340 118.340 119.467 -1.127 RESID 180 (Q): CA 55.953 55.953 55.704 0.249 RESID 180 (Q): H 7.598 7.598 7.260 0.338 RESID 181 (L): N 119.508 119.508 121.496 -1.988 RESID 181 (L): CA 55.136 55.136 55.275 -0.139 RESID 181 (L): H 7.652 7.652 7.496 0.156 RESID 182 (K): N 128.519 128.519 125.108 3.411 RESID 182 (K): CA 58.640 58.640 58.046 0.594 RESID 182 (K): H 9.088 9.088 8.749 0.339 RESID 183 (G): N 113.965 113.965 114.963 -0.998 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.297 -0.470 RESID 184 (F): CA 61.614 61.614 61.998 -0.384 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.552 -6.899 RESID 185 (S): CA 60.578 60.578 61.412 -0.834 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.994 -1.156 RESID 186 (L): CA 54.698 54.698 54.444 0.254 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.077 -1.278 RESID 187 (L): CA 54.130 54.130 53.752 0.378 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.049 -1.797 RESID 188 (A): CA 51.748 51.748 52.141 -0.393 RESID 188 (A): H 8.753 8.753 8.396 0.357 RESID 189 (T): N 118.939 118.939 117.781 1.158 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.255 -1.770 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.285 -0.704 RESID 191 (D): CA 57.005 57.005 57.302 -0.297 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.676 -3.876 RESID 193 (E): CA 58.510 58.510 59.371 -0.862 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.700 -0.073 RESID 195 (L): N 118.009 118.009 118.848 -0.839 RESID 195 (L): CA 57.254 57.254 57.842 -0.588 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.270 -0.351 RESID 196 (K): CA 59.454 59.454 59.614 -0.160 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.990 -3.692 RESID 197 (K): CA 58.085 58.085 59.014 -0.929 RESID 197 (K): H 7.322 7.322 7.832 -0.510 RESID 198 (Q): N 115.826 115.826 116.948 -1.122 RESID 198 (Q): CA 57.281 57.281 57.382 -0.101 RESID 198 (Q): H 7.315 7.315 7.646 -0.331 RESID 199 (L): N 117.828 117.828 121.735 -3.907 RESID 199 (L): CA 51.380 51.380 51.911 -0.531 RESID 199 (L): H 8.025 8.025 8.227 -0.202 RESID 200 (P): CA 63.527 63.527 63.957 -0.430 RESID 201 (G): N 108.409 108.409 107.328 1.081 RESID 201 (G): CA 44.297 44.297 45.721 -1.424 RESID 201 (G): H 8.370 8.370 8.692 -0.322 RESID 202 (V): N 120.044 120.044 118.438 1.606 RESID 202 (V): CA 61.298 61.298 61.787 -0.489 RESID 202 (V): H 8.050 8.050 7.817 0.233 RESID 203 (K): N 124.891 124.891 123.878 1.013 RESID 203 (K): CA 55.636 55.636 55.823 -0.187 RESID 203 (K): H 8.350 8.350 8.361 -0.011 RESID 204 (S): N 117.895 117.895 122.060 -4.165 RESID 204 (S): CA 57.849 57.849 59.189 -1.340 RESID 204 (S): H 8.375 8.375 8.907 -0.532 RESID 205 (E): N 123.136 123.136 125.517 -2.381 RESID 205 (E): CA 56.237 56.237 56.228 0.009 RESID 205 (E): H 8.516 8.516 8.384 0.132 RESID 206 (G): N 109.546 109.546 112.595 -3.049 RESID 206 (G): CA 44.867 44.867 44.963 -0.096 RESID 206 (G): H 8.378 8.378 8.361 0.017 RESID 207 (K): N 120.795 120.795 122.408 -1.613 RESID 207 (K): CA 55.675 55.675 56.075 -0.400 RESID 207 (K): H 8.120 8.120 8.328 -0.208 RESID 208 (R): N 122.719 122.719 122.423 0.296 RESID 208 (R): CA 55.610 55.610 56.395 -0.785 RESID 208 (R): H 8.403 8.403 8.668 -0.265 RESID 209 (K): N 122.771 122.771 120.958 1.813 RESID 209 (K): CA 56.294 56.294 56.422 -0.128 RESID 209 (K): H 8.344 8.344 8.519 -0.175 RESID 210 (G): N 110.488 110.488 109.102 1.386 RESID 210 (G): CA 45.060 45.060 45.188 -0.128 RESID 210 (G): H 8.587 8.587 8.347 0.240 RESID 211 (D): N 120.011 120.011 119.566 0.445 RESID 211 (D): CA 53.933 53.933 54.127 -0.194 RESID 211 (D): H 8.192 8.192 8.726 -0.534 RESID 212 (E): N 120.328 120.328 121.452 -1.124 RESID 212 (E): CA 56.435 56.435 55.857 0.578 RESID 212 (E): H 8.386 8.386 7.932 0.454 RESID 213 (V): N 119.504 119.504 122.156 -2.652 RESID 213 (V): CA 61.539 61.539 62.623 -1.084 RESID 213 (V): H 8.070 8.070 8.455 -0.385 N HA C CA CB H RESID 4 (S): -0.298 ----- ----- 0.211 ----- 0.016 RESID 5 (S): -1.029 ----- ----- 0.065 ----- -0.118 RESID 6 (D): 5.276 ----- ----- 0.292 ----- -0.127 RESID 7 (K): -0.796 ----- ----- -1.006 ----- 0.340 RESID 8 (L): 1.706 ----- ----- 0.605 ----- 0.205 RESID 9 (Y): -5.439 ----- ----- -2.139 ----- -0.745 RESID 10 (R): 0.268 ----- ----- -0.679 ----- -0.530 RESID 11 (V): -1.860 ----- ----- -1.552 ----- 0.103 RESID 12 (E): -4.946 ----- ----- -0.519 ----- 0.022 RESID 13 (Y): -1.895 ----- ----- -0.640 ----- -0.558 RESID 14 (A): -1.771 ----- ----- 0.871 ----- 0.644 RESID 15 (K): -1.795 ----- ----- -0.484 ----- -1.952 RESID 16 (S): 3.792 ----- ----- 0.041 ----- 0.312 RESID 17 (G): 2.308 ----- ----- 0.111 ----- 0.427 RESID 18 (R): -4.663 ----- ----- -0.089 ----- 0.908 RESID 19 (A): 0.950 ----- ----- -0.521 ----- 0.701 RESID 20 (S): -1.278 ----- ----- 0.084 ----- 0.288 RESID 21 (C): 0.060 ----- ----- -1.778 ----- -0.681 RESID 22 (K): -1.037 ----- ----- -1.713 ----- 0.408 RESID 23 (K): 2.080 ----- ----- -0.978 ----- 1.077 RESID 24 (C): 0.088 ----- ----- 0.936 ----- 0.016 RESID 25 (S): 2.132 ----- ----- 0.819 ----- -0.183 RESID 26 (E): -1.881 ----- ----- -1.638 ----- 0.691 RESID 27 (S): 0.534 ----- ----- 0.058 ----- 0.059 RESID 28 (I): 3.064 ----- ----- -0.485 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.392 ----- ----- RESID 30 (K): 1.665 ----- ----- -0.186 ----- 0.425 RESID 31 (D): -0.001 ----- ----- 1.099 ----- 0.215 RESID 32 (S): 1.077 ----- ----- 0.080 ----- 0.136 RESID 33 (L): -2.445 ----- ----- 0.368 ----- 0.094 RESID 34 (R): 0.122 ----- ----- -0.586 ----- 0.485 RESID 35 (M): -0.735 ----- ----- -1.384 ----- -0.134 RESID 36 (A): 1.412 ----- ----- -0.770 ----- 0.627 RESID 37 (I): -6.591 ----- ----- 0.230 ----- -0.260 RESID 38 (M): -4.263 ----- ----- -4.665 ----- -0.249 RESID 39 (V): -2.353 ----- ----- -1.988 ----- 0.561 RESID 40 (Q): -1.621 ----- ----- -1.266 ----- -0.162 RESID 42 (P): ----- ----- ----- -1.658 ----- ----- RESID 43 (M): -0.311 ----- ----- -0.272 ----- 0.359 RESID 44 (F): 1.349 ----- ----- -1.202 ----- -0.029 RESID 45 (D): -3.630 ----- ----- -1.808 ----- -0.256 RESID 46 (G): 0.064 ----- ----- -0.454 ----- -0.450 RESID 47 (K): -4.218 ----- ----- -0.864 ----- -0.250 RESID 48 (V): -7.905 ----- ----- -1.831 ----- 0.181 RESID 49 (P): ----- ----- ----- 0.026 ----- ----- RESID 50 (H): 1.182 ----- ----- -1.195 ----- 1.064 RESID 51 (W): -2.932 ----- ----- 0.320 ----- 0.583 RESID 52 (Y): -1.468 ----- ----- -1.334 ----- 0.110 RESID 53 (H): -1.936 ----- ----- 1.427 ----- 0.418 RESID 54 (F): -1.293 ----- ----- 0.972 ----- 0.206 RESID 55 (S): -5.976 ----- ----- -0.463 ----- 0.516 RESID 56 (C): -1.849 ----- ----- 0.510 ----- -1.295 RESID 57 (F): -3.951 ----- ----- -0.684 ----- -0.153 RESID 58 (W): -0.020 ----- ----- -1.671 ----- -1.087 RESID 59 (K): -1.157 ----- ----- -1.585 ----- -0.093 RESID 60 (V): -3.050 ----- ----- -0.451 ----- -0.283 RESID 61 (G): -0.707 ----- ----- 0.750 ----- 0.057 RESID 62 (H): -1.742 ----- ----- -0.533 ----- 0.182 RESID 63 (S): -1.136 ----- ----- -0.662 ----- -0.253 RESID 64 (I): 3.333 ----- ----- -0.730 ----- -0.013 RESID 65 (R): -0.895 ----- ----- -0.407 ----- 0.461 RESID 66 (H): -1.302 ----- ----- -0.802 ----- 0.941 RESID 67 (P): ----- ----- ----- -0.074 ----- ----- RESID 68 (D): -5.874 ----- ----- -1.549 ----- 0.158 RESID 69 (V): 1.205 ----- ----- -1.369 ----- -0.068 RESID 70 (E): -2.976 ----- ----- -0.096 ----- -0.021 RESID 71 (V): -1.863 ----- ----- -0.803 ----- -0.097 RESID 72 (D): 2.795 ----- ----- 0.519 ----- 0.069 RESID 73 (G): -0.545 ----- ----- -1.225 ----- -0.085 RESID 74 (F): -0.605 ----- ----- 0.484 ----- -0.056 RESID 75 (S): -3.549 ----- ----- -0.488 ----- -0.157 RESID 76 (E): -1.132 ----- ----- -0.314 ----- -0.127 RESID 77 (L): -1.679 ----- ----- -0.928 ----- -0.226 RESID 78 (R): -0.732 ----- ----- 0.360 ----- 0.203 RESID 79 (W): -0.172 ----- ----- 0.770 ----- 0.049 RESID 80 (D): -0.340 ----- ----- -0.702 ----- 0.296 RESID 81 (D): -0.959 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.145 ----- ----- 0.447 ----- 0.369 RESID 83 (Q): -3.901 ----- ----- -0.548 ----- -0.090 RESID 84 (K): -1.373 ----- ----- -0.719 ----- -0.546 RESID 85 (V): 2.059 ----- ----- -0.599 ----- 0.287 RESID 86 (K): -2.262 ----- ----- 0.068 ----- 0.250 RESID 87 (K): -1.426 ----- ----- -1.242 ----- 0.328 RESID 88 (T): -0.500 ----- ----- -0.488 ----- -0.360 RESID 89 (A): -0.012 ----- ----- -0.747 ----- -0.062 RESID 90 (E): -1.793 ----- ----- -0.802 ----- 0.254 RESID 91 (A): 1.218 ----- ----- -0.926 ----- -0.415 RESID 92 (G): -0.766 ----- ----- 0.384 ----- 0.257 RESID 93 (G): -3.047 ----- ----- -0.159 ----- -0.683 RESID 94 (V): 0.556 ----- ----- 1.659 ----- 0.103 RESID 95 (T): 0.168 ----- ----- -0.756 ----- -0.113 RESID 96 (G): -2.338 ----- ----- -0.043 ----- -0.196 RESID 97 (K): -0.814 ----- ----- -0.632 ----- 0.153 RESID 98 (G): -0.212 ----- ----- 0.640 ----- 0.120 RESID 99 (Q): -1.829 ----- ----- 0.085 ----- -0.090 RESID 100 (D): -4.356 ----- ----- 1.079 ----- -0.208 RESID 101 (G): 0.337 ----- ----- -0.129 ----- -0.121 RESID 102 (I): 1.660 ----- ----- -0.047 ----- -0.118 RESID 103 (G): 3.203 ----- ----- 0.427 ----- 0.436 RESID 104 (S): -0.783 ----- ----- 0.493 ----- -0.116 RESID 105 (K): 1.371 ----- ----- 0.350 ----- -0.100 RESID 106 (A): 1.007 ----- ----- 0.735 ----- -0.185 RESID 107 (E): -0.057 ----- ----- -0.056 ----- -0.161 RESID 108 (K): 2.261 ----- ----- 0.114 ----- 0.175 RESID 109 (T): 0.741 ----- ----- 1.268 ----- -0.196 RESID 110 (L): 0.079 ----- ----- -0.871 ----- 0.531 RESID 111 (G): -1.588 ----- ----- 0.266 ----- -0.172 RESID 112 (D): -3.906 ----- ----- -0.867 ----- 0.276 RESID 113 (F): -2.327 ----- ----- -0.149 ----- -0.457 RESID 114 (A): -0.896 ----- ----- 0.166 ----- -0.395 RESID 115 (A): -4.033 ----- ----- -0.555 ----- 0.078 RESID 116 (E): -6.223 ----- ----- -0.597 ----- 0.348 RESID 117 (Y): -2.825 ----- ----- -0.349 ----- -0.503 RESID 118 (A): -1.765 ----- ----- 0.582 ----- 0.588 RESID 119 (K): -2.284 ----- ----- -0.501 ----- -1.989 RESID 120 (S): 3.880 ----- ----- -0.284 ----- 0.169 RESID 122 (R): -4.592 ----- ----- 0.147 ----- 1.112 RESID 123 (S): 3.781 ----- ----- -0.289 ----- 1.759 RESID 124 (T): 3.652 ----- ----- -0.154 ----- 0.791 RESID 125 (C): -0.068 ----- ----- -1.395 ----- -0.229 RESID 126 (K): 0.791 ----- ----- -1.353 ----- 0.530 RESID 127 (G): 4.150 ----- ----- -0.486 ----- 1.486 RESID 128 (C): 2.056 ----- ----- 0.768 ----- 0.410 RESID 129 (M): -0.138 ----- ----- -0.100 ----- -0.079 RESID 130 (E): -0.926 ----- ----- -1.174 ----- 0.825 RESID 131 (K): -3.293 ----- ----- -0.881 ----- 0.012 RESID 132 (I): -2.433 ----- ----- -0.529 ----- 0.149 RESID 133 (E): 1.750 ----- ----- 1.078 ----- 0.161 RESID 134 (K): -1.222 ----- ----- -0.131 ----- -0.322 RESID 135 (G): -1.331 ----- ----- -0.018 ----- 0.009 RESID 136 (Q): -2.673 ----- ----- -1.712 ----- -0.191 RESID 137 (V): -0.446 ----- ----- 0.489 ----- 0.124 RESID 138 (R): -3.114 ----- ----- -0.985 ----- 0.374 RESID 139 (L): -0.145 ----- ----- -0.721 ----- 0.181 RESID 140 (S): 3.194 ----- ----- -2.656 ----- 0.554 RESID 141 (K): -5.991 ----- ----- 0.129 ----- -0.277 RESID 142 (K): 1.640 ----- ----- -2.759 ----- -0.274 RESID 143 (M): -2.279 ----- ----- 0.260 ----- 0.011 RESID 144 (V): -0.196 ----- ----- 0.575 ----- -0.335 RESID 145 (D): 3.618 ----- ----- -1.315 ----- 1.193 RESID 146 (P): ----- -0.162 ----- -0.067 ----- ----- RESID 147 (E): -2.061 ----- ----- -0.875 ----- -0.374 RESID 148 (K): -0.238 ----- ----- -0.442 ----- 0.210 RESID 149 (P): ----- -0.147 ----- 0.048 ----- ----- RESID 150 (Q): 3.110 ----- ----- -0.688 ----- 1.013 RESID 151 (L): -0.923 ----- ----- -1.328 ----- -0.272 RESID 152 (G): -1.684 ----- ----- -0.479 ----- 0.084 RESID 153 (M): -2.424 ----- ----- -0.583 ----- -0.060 RESID 154 (I): -3.909 ----- ----- -0.175 ----- -0.647 RESID 155 (D): -9.574 ----- ----- 1.306 ----- -0.622 RESID 156 (R): -0.687 ----- ----- -0.338 ----- -0.352 RESID 157 (W): -3.511 ----- ----- 0.328 ----- 0.284 RESID 158 (Y): 0.056 ----- ----- -1.475 ----- 0.654 RESID 159 (H): -0.796 ----- ----- 1.865 ----- 1.263 RESID 160 (P): ----- -0.102 ----- 1.411 ----- ----- RESID 161 (G): -5.466 ----- ----- -0.625 ----- 0.595 RESID 162 (C): 0.567 ----- ----- -0.135 ----- -1.034 RESID 163 (F): 2.823 ----- ----- -0.925 ----- 0.020 RESID 164 (V): -3.731 ----- ----- 0.067 ----- -0.124 RESID 165 (K): -1.234 ----- ----- -0.579 ----- -0.452 RESID 166 (N): -0.074 ----- ----- -0.040 ----- -0.246 RESID 167 (R): -0.947 ----- ----- 0.352 ----- -0.390 RESID 168 (E): -1.016 ----- ----- -0.403 ----- -0.133 RESID 169 (E): 2.583 ----- ----- 0.512 ----- -0.083 RESID 170 (L): -0.644 ----- ----- 0.148 ----- 0.072 RESID 171 (G): 0.358 ----- ----- -0.346 ----- 0.073 RESID 172 (F): 2.401 ----- ----- 1.636 ----- -0.073 RESID 173 (R): 1.540 ----- ----- -0.842 ----- -1.654 RESID 174 (P): ----- -0.333 ----- -0.087 ----- ----- RESID 175 (E): -4.357 ----- ----- 0.018 ----- 0.501 RESID 176 (Y): 2.931 ----- ----- -5.790 ----- 0.443 RESID 177 (S): -4.301 ----- ----- -0.637 ----- -1.494 RESID 178 (A): -2.451 ----- ----- -1.399 ----- -0.093 RESID 179 (S): -5.027 ----- ----- -0.912 ----- -0.785 RESID 180 (Q): -1.127 ----- ----- 0.249 ----- 0.338 RESID 181 (L): -1.988 ----- ----- -0.139 ----- 0.156 RESID 182 (K): 3.411 ----- ----- 0.594 ----- 0.339 RESID 183 (G): -0.998 ----- ----- -0.490 ----- 0.220 RESID 184 (F): -0.470 ----- ----- -0.384 ----- -0.020 RESID 185 (S): -6.899 ----- ----- -0.834 ----- -0.448 RESID 186 (L): -1.156 ----- ----- 0.254 ----- 0.013 RESID 187 (L): -1.278 ----- ----- 0.378 ----- -0.150 RESID 188 (A): -1.797 ----- ----- -0.393 ----- 0.357 RESID 189 (T): 1.158 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.770 ----- ----- -0.351 ----- 0.853 RESID 191 (D): -0.704 ----- ----- -0.297 ----- -0.635 RESID 192 (K): 0.821 ----- ----- 0.376 ----- 0.344 RESID 193 (E): -3.876 ----- ----- -0.862 ----- 0.075 RESID 194 (A): -0.706 ----- ----- -0.317 ----- -0.073 RESID 195 (L): -0.839 ----- ----- -0.588 ----- 0.359 RESID 196 (K): -0.351 ----- ----- -0.160 ----- 0.259 RESID 197 (K): -3.692 ----- ----- -0.929 ----- -0.510 RESID 198 (Q): -1.122 ----- ----- -0.101 ----- -0.331 RESID 199 (L): -3.907 ----- ----- -0.531 ----- -0.202 RESID 200 (P): ----- ----- ----- -0.430 ----- ----- RESID 201 (G): 1.081 ----- ----- -1.424 ----- -0.322 RESID 202 (V): 1.606 ----- ----- -0.489 ----- 0.233 RESID 203 (K): 1.013 ----- ----- -0.187 ----- -0.011 RESID 204 (S): -4.165 ----- ----- -1.340 ----- -0.532 RESID 205 (E): -2.381 ----- ----- 0.009 ----- 0.132 RESID 206 (G): -3.049 ----- ----- -0.096 ----- 0.017 RESID 207 (K): -1.613 ----- ----- -0.400 ----- -0.208 RESID 208 (R): 0.296 ----- ----- -0.785 ----- -0.265 RESID 209 (K): 1.813 ----- ----- -0.128 ----- -0.175 RESID 210 (G): 1.386 ----- ----- -0.128 ----- 0.240 RESID 211 (D): 0.445 ----- ----- -0.194 ----- -0.534 RESID 212 (E): -1.124 ----- ----- 0.578 ----- 0.454 RESID 213 (V): -2.652 ----- ----- -1.084 ----- -0.385 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 199 Average Difference: 0.926 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 4 Average Difference: 0.186 +/- 0.101 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 209 Average Difference: 0.378 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 199 Average Difference: -0.022 +/- 0.517 ppm ############################################################################ For conformer 72: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.794 -0.745 RESID 4 (S): N 117.200 117.200 119.551 -2.351 RESID 4 (S): CA 58.033 58.033 57.598 0.435 RESID 4 (S): H 8.517 8.517 8.845 -0.328 RESID 5 (S): N 117.200 117.200 116.114 1.086 RESID 5 (S): CA 57.862 57.862 59.078 -1.216 RESID 5 (S): H 8.360 8.360 8.539 -0.179 RESID 6 (D): N 122.367 122.367 120.190 2.177 RESID 6 (D): CA 53.834 53.834 54.933 -1.099 RESID 6 (D): H 8.319 8.319 8.596 -0.277 RESID 7 (K): N 120.499 120.499 118.459 2.040 RESID 7 (K): CA 55.812 55.812 56.834 -1.022 RESID 7 (K): H 8.147 8.147 7.711 0.436 RESID 8 (L): N 123.053 123.053 121.670 1.383 RESID 8 (L): CA 55.461 55.461 55.001 0.460 RESID 8 (L): H 8.763 8.763 8.578 0.185 RESID 9 (Y): N 110.539 110.539 115.948 -5.409 RESID 9 (Y): CA 53.925 53.925 56.103 -2.178 RESID 9 (Y): H 6.704 6.704 7.464 -0.760 RESID 10 (R): N 120.781 120.781 120.503 0.278 RESID 10 (R): CA 54.084 54.084 54.755 -0.671 RESID 10 (R): H 8.290 8.290 8.817 -0.527 RESID 11 (V): N 122.794 122.794 124.660 -1.866 RESID 11 (V): CA 58.094 58.094 59.641 -1.547 RESID 11 (V): H 8.878 8.878 8.771 0.107 RESID 12 (E): N 119.267 119.267 124.233 -4.966 RESID 12 (E): CA 54.241 54.241 54.753 -0.512 RESID 12 (E): H 8.395 8.395 8.363 0.032 RESID 13 (Y): N 118.383 118.383 120.279 -1.896 RESID 13 (Y): CA 56.812 56.812 57.438 -0.626 RESID 13 (Y): H 7.798 7.798 8.357 -0.559 RESID 14 (A): N 125.582 125.582 127.344 -1.762 RESID 14 (A): CA 53.921 53.921 53.045 0.876 RESID 14 (A): H 9.433 9.433 8.784 0.649 RESID 15 (K): N 121.794 121.794 123.587 -1.793 RESID 15 (K): CA 58.186 58.186 58.667 -0.481 RESID 15 (K): H 6.651 6.651 8.597 -1.946 RESID 16 (S): N 112.794 112.794 109.007 3.787 RESID 16 (S): CA 56.576 56.576 56.538 0.038 RESID 16 (S): H 7.692 7.692 7.377 0.315 RESID 17 (G): N 108.978 108.978 106.695 2.283 RESID 17 (G): CA 45.130 45.130 45.016 0.114 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.855 -4.661 RESID 18 (R): CA 56.180 56.180 56.276 -0.096 RESID 18 (R): H 8.473 8.473 7.577 0.895 RESID 19 (A): N 123.894 123.894 122.926 0.968 RESID 19 (A): CA 51.704 51.704 52.206 -0.502 RESID 19 (A): H 8.773 8.773 8.064 0.709 RESID 20 (S): N 116.692 116.692 117.969 -1.277 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.295 0.294 RESID 21 (C): N 125.273 125.273 125.206 0.067 RESID 21 (C): CA 57.694 57.694 59.453 -1.759 RESID 21 (C): H 8.043 8.043 8.715 -0.672 RESID 22 (K): N 128.187 128.187 129.213 -1.026 RESID 22 (K): CA 55.880 55.880 57.598 -1.718 RESID 22 (K): H 8.556 8.556 8.143 0.413 RESID 23 (K): N 121.212 121.212 119.127 2.085 RESID 23 (K): CA 57.076 57.076 58.089 -1.013 RESID 23 (K): H 8.954 8.954 7.879 1.075 RESID 24 (C): N 116.990 116.990 116.897 0.093 RESID 24 (C): CA 58.788 58.788 57.902 0.886 RESID 24 (C): H 8.159 8.159 8.142 0.017 RESID 25 (S): N 116.069 116.069 113.748 2.321 RESID 25 (S): CA 61.034 61.034 60.222 0.812 RESID 25 (S): H 8.079 8.079 8.255 -0.176 RESID 26 (E): N 120.600 120.600 122.583 -1.983 RESID 26 (E): CA 55.136 55.136 56.761 -1.625 RESID 26 (E): H 8.249 8.249 7.561 0.688 RESID 27 (S): N 116.320 116.320 115.770 0.550 RESID 27 (S): CA 58.834 58.834 58.804 0.030 RESID 27 (S): H 8.712 8.712 8.651 0.061 RESID 28 (I): N 126.595 126.595 123.552 3.043 RESID 28 (I): CA 58.173 58.173 58.664 -0.492 RESID 28 (I): H 8.420 8.420 9.036 -0.616 RESID 29 (P): CA 62.579 62.579 62.173 0.406 RESID 30 (K): N 125.063 125.063 123.409 1.654 RESID 30 (K): CA 58.209 58.209 58.392 -0.183 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.017 0.003 RESID 31 (D): CA 57.374 57.374 56.266 1.108 RESID 31 (D): H 9.131 9.131 8.911 0.220 RESID 32 (S): N 115.746 115.746 114.683 1.063 RESID 32 (S): CA 58.427 58.427 58.358 0.069 RESID 32 (S): H 7.906 7.906 7.766 0.140 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.412 0.382 RESID 33 (L): H 8.808 8.808 8.706 0.102 RESID 34 (R): N 124.588 124.588 124.456 0.132 RESID 34 (R): CA 53.495 53.495 54.068 -0.573 RESID 34 (R): H 9.076 9.076 8.585 0.491 RESID 35 (M): N 118.607 118.607 119.311 -0.704 RESID 35 (M): CA 53.003 53.003 54.351 -1.348 RESID 35 (M): H 8.521 8.521 8.620 -0.099 RESID 36 (A): N 123.494 123.494 121.909 1.585 RESID 36 (A): CA 49.299 49.299 50.062 -0.763 RESID 36 (A): H 9.440 9.440 8.839 0.601 RESID 37 (I): N 116.136 116.136 122.970 -6.834 RESID 37 (I): CA 59.805 59.805 59.507 0.298 RESID 37 (I): H 7.849 7.849 8.134 -0.285 RESID 38 (M): N 125.094 125.094 129.650 -4.556 RESID 38 (M): CA 52.292 52.292 57.048 -4.756 RESID 38 (M): H 8.242 8.242 8.638 -0.396 RESID 39 (V): N 121.400 121.400 121.390 0.010 RESID 39 (V): CA 59.383 59.383 61.310 -1.927 RESID 39 (V): H 8.523 8.523 7.582 0.941 RESID 40 (Q): N 123.935 123.935 125.274 -1.339 RESID 40 (Q): CA 55.578 55.578 55.272 0.306 RESID 40 (Q): H 8.402 8.402 8.809 -0.407 RESID 42 (P): CA 62.881 62.881 64.941 -2.060 RESID 43 (M): N 116.094 116.094 116.026 0.068 RESID 43 (M): CA 55.596 55.596 56.112 -0.516 RESID 43 (M): H 8.014 8.014 7.781 0.233 RESID 44 (F): N 115.285 115.285 112.941 2.344 RESID 44 (F): CA 54.826 54.826 55.617 -0.791 RESID 44 (F): H 7.038 7.038 7.000 0.038 RESID 45 (D): N 118.794 118.794 122.325 -3.531 RESID 45 (D): CA 53.162 53.162 55.444 -2.282 RESID 45 (D): H 8.373 8.373 8.676 -0.303 RESID 46 (G): N 110.990 110.990 110.891 0.099 RESID 46 (G): CA 44.234 44.234 44.737 -0.503 RESID 46 (G): H 7.382 7.382 7.927 -0.545 RESID 47 (K): N 116.894 116.894 121.340 -4.446 RESID 47 (K): CA 54.030 54.030 54.338 -0.308 RESID 47 (K): H 8.049 8.049 8.340 -0.291 RESID 48 (V): N 116.436 116.436 123.970 -7.534 RESID 48 (V): CA 56.703 56.703 59.204 -2.501 RESID 48 (V): H 8.920 8.920 8.691 0.229 RESID 49 (P): CA 61.596 61.596 61.380 0.216 RESID 50 (H): N 124.294 124.294 123.050 1.244 RESID 50 (H): CA 53.907 53.907 55.092 -1.185 RESID 50 (H): H 8.678 8.678 7.612 1.066 RESID 51 (W): N 121.479 121.479 124.425 -2.946 RESID 51 (W): CA 57.129 57.129 56.786 0.343 RESID 51 (W): H 8.756 8.756 8.159 0.597 RESID 52 (Y): N 114.163 114.163 115.609 -1.446 RESID 52 (Y): CA 56.066 56.066 57.362 -1.296 RESID 52 (Y): H 9.313 9.313 9.159 0.154 RESID 53 (H): N 118.763 118.763 120.681 -1.918 RESID 53 (H): CA 59.604 59.604 58.140 1.464 RESID 53 (H): H 8.838 8.838 8.409 0.429 RESID 54 (F): N 123.038 123.038 124.298 -1.260 RESID 54 (F): CA 63.458 63.458 62.466 0.992 RESID 54 (F): H 8.501 8.501 8.282 0.219 RESID 55 (S): N 108.978 108.978 114.951 -5.973 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.646 0.524 RESID 56 (C): N 119.739 119.739 121.577 -1.838 RESID 56 (C): CA 62.790 62.790 62.276 0.514 RESID 56 (C): H 7.016 7.016 8.302 -1.286 RESID 57 (F): N 117.761 117.761 121.726 -3.965 RESID 57 (F): CA 60.929 60.929 61.816 -0.887 RESID 57 (F): H 8.017 8.017 8.188 -0.171 RESID 58 (W): N 114.702 114.702 114.872 -0.170 RESID 58 (W): CA 56.453 56.453 58.195 -1.742 RESID 58 (W): H 6.496 6.496 7.637 -1.141 RESID 59 (K): N 117.393 117.393 118.151 -0.758 RESID 59 (K): CA 56.514 56.514 57.762 -1.248 RESID 59 (K): H 7.539 7.539 7.680 -0.141 RESID 60 (V): N 114.682 114.682 116.513 -1.831 RESID 60 (V): CA 62.105 62.105 62.408 -0.303 RESID 60 (V): H 7.072 7.072 7.192 -0.120 RESID 61 (G): N 105.827 105.827 106.137 -0.310 RESID 61 (G): CA 45.394 45.394 44.282 1.111 RESID 61 (G): H 7.428 7.428 7.402 0.026 RESID 62 (H): N 119.294 119.294 121.191 -1.897 RESID 62 (H): CA 55.540 55.540 56.686 -1.146 RESID 62 (H): H 7.560 7.560 7.547 0.013 RESID 63 (S): N 116.800 116.800 117.416 -0.616 RESID 63 (S): CA 57.052 57.052 57.607 -0.555 RESID 63 (S): H 8.374 8.374 8.314 0.060 RESID 64 (I): N 125.724 125.724 122.469 3.255 RESID 64 (I): CA 60.192 60.192 61.030 -0.838 RESID 64 (I): H 8.765 8.765 8.776 -0.011 RESID 65 (R): N 126.352 126.352 126.450 -0.098 RESID 65 (R): CA 56.787 56.787 56.509 0.278 RESID 65 (R): H 8.989 8.989 8.785 0.204 RESID 66 (H): N 115.852 115.852 116.706 -0.854 RESID 66 (H): CA 51.801 51.801 52.526 -0.725 RESID 66 (H): H 8.828 8.828 7.900 0.928 RESID 67 (P): CA 65.218 65.218 65.346 -0.128 RESID 68 (D): N 110.757 110.757 116.368 -5.611 RESID 68 (D): CA 54.924 54.924 56.332 -1.408 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.446 1.176 RESID 69 (V): CA 62.228 62.228 63.268 -1.040 RESID 69 (V): H 7.165 7.165 7.213 -0.048 RESID 70 (E): N 115.759 115.759 118.427 -2.668 RESID 70 (E): CA 57.436 57.436 57.493 -0.057 RESID 70 (E): H 7.841 7.841 7.826 0.015 RESID 71 (V): N 117.015 117.015 118.921 -1.906 RESID 71 (V): CA 60.245 60.245 61.048 -0.803 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.661 2.771 RESID 72 (D): CA 55.707 55.707 55.205 0.502 RESID 72 (D): H 9.015 9.015 8.953 0.062 RESID 73 (G): N 112.946 112.946 113.519 -0.573 RESID 73 (G): CA 44.920 44.920 46.129 -1.209 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.153 -0.620 RESID 74 (F): CA 62.193 62.193 61.706 0.487 RESID 74 (F): H 7.634 7.634 7.686 -0.053 RESID 75 (S): N 109.154 109.154 112.687 -3.533 RESID 75 (S): CA 60.174 60.174 60.660 -0.486 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.135 -1.135 RESID 76 (E): CA 55.987 55.987 56.292 -0.305 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.928 -1.693 RESID 77 (L): CA 53.829 53.829 54.758 -0.929 RESID 77 (L): H 7.058 7.058 7.285 -0.227 RESID 78 (R): N 120.006 120.006 120.740 -0.734 RESID 78 (R): CA 57.014 57.014 56.647 0.367 RESID 78 (R): H 8.618 8.618 8.432 0.186 RESID 79 (W): N 124.564 124.564 124.713 -0.149 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.827 -0.342 RESID 80 (D): CA 56.821 56.821 57.522 -0.701 RESID 80 (D): H 9.008 9.008 8.713 0.295 RESID 81 (D): N 119.725 119.725 120.685 -0.960 RESID 81 (D): CA 56.611 56.611 56.928 -0.317 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.137 2.139 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.633 -3.890 RESID 83 (Q): CA 57.550 57.550 58.324 -0.774 RESID 83 (Q): H 7.598 7.598 7.844 -0.246 RESID 84 (K): N 120.052 120.052 121.422 -1.370 RESID 84 (K): CA 59.337 59.337 60.051 -0.714 RESID 84 (K): H 7.580 7.580 8.122 -0.542 RESID 85 (V): N 121.053 121.053 118.989 2.064 RESID 85 (V): CA 67.173 67.173 67.768 -0.595 RESID 85 (V): H 8.460 8.460 8.169 0.291 RESID 86 (K): N 118.221 118.221 120.360 -2.139 RESID 86 (K): CA 60.312 60.312 60.016 0.297 RESID 86 (K): H 8.280 8.280 7.972 0.308 RESID 87 (K): N 117.522 117.522 118.898 -1.376 RESID 87 (K): CA 58.507 58.507 59.756 -1.249 RESID 87 (K): H 8.643 8.643 8.291 0.352 RESID 88 (T): N 116.017 116.017 115.605 0.412 RESID 88 (T): CA 66.081 66.081 66.149 -0.068 RESID 88 (T): H 7.837 7.837 8.159 -0.322 RESID 89 (A): N 123.210 123.210 121.360 1.850 RESID 89 (A): CA 54.197 54.197 54.193 0.004 RESID 89 (A): H 7.830 7.830 7.598 0.232 RESID 90 (E): N 116.765 116.765 118.900 -2.135 RESID 90 (E): CA 57.866 57.866 58.585 -0.719 RESID 90 (E): H 7.712 7.712 7.488 0.224 RESID 91 (A): N 120.568 120.568 119.893 0.675 RESID 91 (A): CA 52.512 52.512 53.002 -0.490 RESID 91 (A): H 7.473 7.473 7.876 -0.403 RESID 92 (G): N 106.372 106.372 105.922 0.450 RESID 92 (G): CA 45.200 45.200 44.483 0.717 RESID 92 (G): H 7.896 7.896 7.685 0.211 RESID 93 (G): N 106.355 106.355 108.715 -2.360 RESID 93 (G): CA 44.404 44.404 44.485 -0.081 RESID 93 (G): H 7.772 7.772 8.408 -0.636 RESID 94 (V): N 118.147 118.147 118.568 -0.421 RESID 94 (V): CA 61.921 61.921 61.797 0.124 RESID 94 (V): H 7.838 7.838 8.169 -0.331 RESID 95 (T): N 116.905 116.905 118.911 -2.006 RESID 95 (T): CA 61.544 61.544 63.148 -1.604 RESID 95 (T): H 8.147 8.147 8.754 -0.607 RESID 96 (G): N 110.815 110.815 107.392 3.423 RESID 96 (G): CA 44.858 44.858 44.604 0.254 RESID 96 (G): H 8.318 8.318 8.091 0.227 RESID 97 (K): N 120.781 120.781 121.823 -1.042 RESID 97 (K): CA 55.966 55.966 55.626 0.340 RESID 97 (K): H 8.245 8.245 8.339 -0.094 RESID 98 (G): N 109.911 109.911 112.324 -2.413 RESID 98 (G): CA 45.016 45.016 44.944 0.072 RESID 98 (G): H 8.485 8.485 8.510 -0.025 RESID 99 (Q): N 119.745 119.745 120.987 -1.242 RESID 99 (Q): CA 55.478 55.478 55.609 -0.131 RESID 99 (Q): H 8.291 8.291 8.247 0.044 RESID 100 (D): N 120.767 120.767 120.592 0.175 RESID 100 (D): CA 54.258 54.258 53.933 0.325 RESID 100 (D): H 8.372 8.372 8.464 -0.092 RESID 101 (G): N 108.642 108.642 110.200 -1.558 RESID 101 (G): CA 45.087 45.087 45.230 -0.143 RESID 101 (G): H 8.273 8.273 8.694 -0.421 RESID 102 (I): N 119.653 119.653 120.255 -0.602 RESID 102 (I): CA 61.114 61.114 60.030 1.084 RESID 102 (I): H 7.990 7.990 8.122 -0.132 RESID 103 (G): N 112.288 112.288 109.563 2.725 RESID 103 (G): CA 44.990 44.990 44.439 0.551 RESID 103 (G): H 8.517 8.517 8.185 0.332 RESID 104 (S): N 115.552 115.552 118.948 -3.396 RESID 104 (S): CA 58.120 58.120 57.957 0.163 RESID 104 (S): H 8.163 8.163 8.400 -0.237 RESID 105 (K): N 122.601 122.601 124.534 -1.933 RESID 105 (K): CA 56.058 56.058 55.540 0.518 RESID 105 (K): H 8.337 8.337 8.314 0.023 RESID 106 (A): N 124.219 124.219 125.283 -1.064 RESID 106 (A): CA 52.213 52.213 51.486 0.727 RESID 106 (A): H 8.153 8.153 8.400 -0.247 RESID 107 (E): N 119.472 119.472 122.710 -3.238 RESID 107 (E): CA 55.794 55.794 57.989 -2.195 RESID 107 (E): H 8.239 8.239 8.834 -0.595 RESID 108 (K): N 123.677 123.677 120.854 2.823 RESID 108 (K): CA 56.383 56.383 56.351 0.032 RESID 108 (K): H 8.605 8.605 8.068 0.537 RESID 109 (T): N 115.958 115.958 116.475 -0.517 RESID 109 (T): CA 62.041 62.041 61.166 0.875 RESID 109 (T): H 8.021 8.021 7.858 0.163 RESID 110 (L): N 127.056 127.056 128.297 -1.241 RESID 110 (L): CA 54.258 54.258 55.103 -0.845 RESID 110 (L): H 8.920 8.920 8.285 0.635 RESID 111 (G): N 106.863 106.863 108.644 -1.781 RESID 111 (G): CA 45.622 45.622 45.224 0.398 RESID 111 (G): H 8.418 8.418 8.624 -0.206 RESID 112 (D): N 115.365 115.365 119.186 -3.821 RESID 112 (D): CA 53.565 53.565 54.322 -0.757 RESID 112 (D): H 8.680 8.680 8.263 0.417 RESID 113 (F): N 115.749 115.749 118.618 -2.869 RESID 113 (F): CA 56.112 56.112 56.446 -0.334 RESID 113 (F): H 7.232 7.232 7.587 -0.355 RESID 114 (A): N 123.603 123.603 124.756 -1.153 RESID 114 (A): CA 50.537 50.537 50.367 0.170 RESID 114 (A): H 8.392 8.392 8.798 -0.406 RESID 115 (A): N 118.473 118.473 122.525 -4.052 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.537 0.079 RESID 116 (E): N 114.847 114.847 121.098 -6.251 RESID 116 (E): CA 54.311 54.311 54.903 -0.591 RESID 116 (E): H 8.695 8.695 8.345 0.350 RESID 117 (Y): N 117.299 117.299 120.130 -2.831 RESID 117 (Y): CA 57.752 57.752 58.091 -0.339 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.320 -1.734 RESID 118 (A): CA 53.372 53.372 52.784 0.588 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.142 -2.290 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.643 -1.984 RESID 120 (S): N 112.350 112.350 108.458 3.892 RESID 120 (S): CA 56.997 56.997 57.281 -0.283 RESID 120 (S): H 7.548 7.548 7.378 0.170 RESID 122 (R): N 114.994 114.994 119.593 -4.599 RESID 122 (R): CA 56.532 56.532 56.376 0.156 RESID 122 (R): H 8.653 8.653 7.537 1.116 RESID 123 (S): N 119.994 119.994 116.214 3.780 RESID 123 (S): CA 57.611 57.611 57.900 -0.289 RESID 123 (S): H 9.424 9.424 7.664 1.760 RESID 124 (T): N 118.394 118.394 114.729 3.665 RESID 124 (T): CA 61.652 61.652 61.799 -0.147 RESID 124 (T): H 8.685 8.685 7.891 0.794 RESID 125 (C): N 126.502 126.502 126.570 -0.068 RESID 125 (C): CA 57.197 57.197 58.593 -1.395 RESID 125 (C): H 8.332 8.332 8.556 -0.224 RESID 126 (K): N 128.394 128.394 127.611 0.783 RESID 126 (K): CA 55.136 55.136 56.498 -1.362 RESID 126 (K): H 8.638 8.638 8.011 0.627 RESID 127 (G): N 111.594 111.594 107.454 4.140 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.657 1.497 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.432 -0.136 RESID 129 (M): CA 56.505 56.505 56.612 -0.107 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.698 -1.164 RESID 130 (E): H 8.310 8.310 7.482 0.828 RESID 131 (K): N 119.472 119.472 122.757 -3.285 RESID 131 (K): CA 56.014 56.014 56.898 -0.884 RESID 131 (K): H 8.625 8.625 8.612 0.013 RESID 132 (I): N 124.241 124.241 126.697 -2.456 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.967 0.152 RESID 133 (E): N 128.930 128.930 127.190 1.740 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.562 0.159 RESID 134 (K): N 122.211 122.211 123.427 -1.216 RESID 134 (K): CA 57.971 57.971 58.104 -0.133 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.040 -1.337 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.884 -2.685 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.084 -0.448 RESID 137 (V): CA 64.089 64.089 63.603 0.486 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.591 -3.121 RESID 138 (R): CA 53.214 53.214 54.201 -0.987 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.751 -0.136 RESID 139 (L): CA 52.424 52.424 53.146 -0.722 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.608 3.158 RESID 140 (S): CA 54.504 54.504 57.183 -2.679 RESID 140 (S): H 9.278 9.278 8.731 0.547 RESID 141 (K): N 118.714 118.714 124.146 -5.432 RESID 141 (K): CA 54.680 54.680 54.258 0.422 RESID 141 (K): H 7.840 7.840 8.087 -0.247 RESID 142 (K): N 126.494 126.494 125.395 1.099 RESID 142 (K): CA 54.522 54.522 57.435 -2.913 RESID 142 (K): H 8.063 8.063 8.213 -0.150 RESID 143 (M): N 119.894 119.894 123.669 -3.775 RESID 143 (M): CA 54.675 54.675 54.008 0.667 RESID 143 (M): H 8.804 8.804 8.733 0.071 RESID 144 (V): N 122.028 122.028 122.554 -0.526 RESID 144 (V): CA 61.645 61.645 61.216 0.429 RESID 144 (V): H 8.193 8.193 8.502 -0.309 RESID 145 (D): N 131.694 131.694 126.647 5.047 RESID 145 (D): CA 50.326 50.326 50.432 -0.106 RESID 145 (D): H 9.811 9.811 8.650 1.161 RESID 146 (P): HA 4.108 4.108 4.321 -0.213 RESID 146 (P): CA 64.107 64.107 64.228 -0.121 RESID 147 (E): N 115.294 115.294 116.884 -1.590 RESID 147 (E): CA 56.541 56.541 57.268 -0.727 RESID 147 (E): H 8.320 8.320 8.492 -0.172 RESID 148 (K): N 117.929 117.929 119.248 -1.319 RESID 148 (K): CA 53.097 53.097 53.586 -0.489 RESID 148 (K): H 7.660 7.660 7.301 0.359 RESID 149 (P): HA 4.233 4.233 4.446 -0.213 RESID 149 (P): CA 64.886 64.886 64.511 0.375 RESID 150 (Q): N 119.531 119.531 115.967 3.564 RESID 150 (Q): CA 56.883 56.883 57.781 -0.898 RESID 150 (Q): H 9.378 9.378 8.464 0.914 RESID 151 (L): N 117.441 117.441 117.514 -0.073 RESID 151 (L): CA 54.333 54.333 56.157 -1.824 RESID 151 (L): H 7.142 7.142 7.381 -0.239 RESID 152 (G): N 103.991 103.991 104.570 -0.579 RESID 152 (G): CA 44.272 44.272 44.545 -0.273 RESID 152 (G): H 7.441 7.441 7.307 0.134 RESID 153 (M): N 120.094 120.094 122.278 -2.184 RESID 153 (M): CA 55.456 55.456 55.328 0.128 RESID 153 (M): H 8.224 8.224 8.259 -0.035 RESID 154 (I): N 121.419 121.419 125.061 -3.642 RESID 154 (I): CA 58.867 58.867 59.385 -0.518 RESID 154 (I): H 8.168 8.168 8.632 -0.464 RESID 155 (D): N 118.739 118.739 127.824 -9.085 RESID 155 (D): CA 55.803 55.803 54.595 1.208 RESID 155 (D): H 7.966 7.966 8.555 -0.589 RESID 156 (R): N 123.603 123.603 124.277 -0.674 RESID 156 (R): CA 54.689 54.689 55.011 -0.322 RESID 156 (R): H 7.803 7.803 8.132 -0.329 RESID 157 (W): N 122.394 122.394 125.923 -3.529 RESID 157 (W): CA 56.769 56.769 56.429 0.340 RESID 157 (W): H 8.527 8.527 8.240 0.287 RESID 158 (Y): N 114.400 114.400 114.355 0.045 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.093 0.659 RESID 159 (H): N 120.603 120.603 121.421 -0.818 RESID 159 (H): CA 57.330 57.330 55.416 1.914 RESID 159 (H): H 9.511 9.511 8.245 1.266 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.710 1.408 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.163 -0.620 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.624 0.583 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.201 -1.029 RESID 163 (F): N 123.835 123.835 121.021 2.814 RESID 163 (F): CA 60.820 60.820 61.759 -0.939 RESID 163 (F): H 8.659 8.659 8.642 0.017 RESID 164 (V): N 115.858 115.858 119.588 -3.730 RESID 164 (V): CA 66.673 66.673 66.606 0.067 RESID 164 (V): H 8.235 8.235 8.361 -0.126 RESID 165 (K): N 118.473 118.473 119.716 -1.243 RESID 165 (K): CA 58.727 58.727 59.313 -0.586 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.723 -0.074 RESID 166 (N): CA 52.635 52.635 52.685 -0.050 RESID 166 (N): H 7.171 7.171 7.421 -0.250 RESID 167 (R): N 119.145 119.145 120.083 -0.938 RESID 167 (R): CA 60.481 60.481 60.122 0.359 RESID 167 (R): H 7.119 7.119 7.510 -0.391 RESID 168 (E): N 118.509 118.509 119.520 -1.011 RESID 168 (E): CA 59.103 59.103 59.503 -0.400 RESID 168 (E): H 8.424 8.424 8.556 -0.132 RESID 169 (E): N 122.739 122.739 120.143 2.596 RESID 169 (E): CA 58.892 58.892 58.336 0.556 RESID 169 (E): H 8.395 8.395 8.502 -0.107 RESID 170 (L): N 115.955 115.955 116.729 -0.774 RESID 170 (L): CA 54.925 54.925 54.739 0.186 RESID 170 (L): H 7.761 7.761 7.703 0.058 RESID 171 (G): N 106.618 106.618 105.970 0.648 RESID 171 (G): CA 45.188 45.188 45.605 -0.416 RESID 171 (G): H 7.734 7.734 7.641 0.093 RESID 172 (F): N 123.738 123.738 121.307 2.431 RESID 172 (F): CA 57.734 57.734 56.051 1.683 RESID 172 (F): H 8.125 8.125 8.185 -0.060 RESID 173 (R): N 126.794 126.794 125.248 1.546 RESID 173 (R): CA 55.154 55.154 56.000 -0.846 RESID 173 (R): H 5.925 5.925 7.585 -1.660 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.254 -0.091 RESID 175 (E): N 112.619 112.619 116.864 -4.245 RESID 175 (E): CA 56.944 56.944 56.959 -0.015 RESID 175 (E): H 8.966 8.966 8.608 0.358 RESID 176 (Y): N 122.386 122.386 119.447 2.939 RESID 176 (Y): CA 52.993 52.993 58.815 -5.822 RESID 176 (Y): H 7.514 7.514 7.070 0.444 RESID 177 (S): N 112.252 112.252 116.571 -4.319 RESID 177 (S): CA 55.415 55.415 56.038 -0.623 RESID 177 (S): H 8.126 8.126 9.624 -1.498 RESID 178 (A): N 121.897 121.897 124.345 -2.448 RESID 178 (A): CA 53.959 53.959 55.361 -1.402 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.251 -4.888 RESID 179 (S): CA 58.892 58.892 59.862 -0.970 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.269 -0.929 RESID 180 (Q): CA 55.953 55.953 55.655 0.298 RESID 180 (Q): H 7.598 7.598 7.241 0.357 RESID 181 (L): N 119.508 119.508 121.462 -1.954 RESID 181 (L): CA 55.136 55.136 55.259 -0.123 RESID 181 (L): H 7.652 7.652 7.490 0.162 RESID 182 (K): N 128.519 128.519 125.104 3.415 RESID 182 (K): CA 58.640 58.640 58.047 0.593 RESID 182 (K): H 9.088 9.088 8.720 0.368 RESID 183 (G): N 113.965 113.965 114.956 -0.991 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.702 0.227 RESID 184 (F): N 122.827 122.827 123.305 -0.478 RESID 184 (F): CA 61.614 61.614 61.993 -0.379 RESID 184 (F): H 8.162 8.162 8.179 -0.017 RESID 185 (S): N 107.653 107.653 114.535 -6.882 RESID 185 (S): CA 60.578 60.578 61.407 -0.829 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.437 0.261 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.090 -1.291 RESID 187 (L): CA 54.130 54.130 53.755 0.374 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.050 -1.798 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.404 0.349 RESID 189 (T): N 118.939 118.939 117.800 1.139 RESID 189 (T): CA 67.109 67.109 67.376 -0.267 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.259 -1.774 RESID 190 (E): CA 59.648 59.648 59.999 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.273 -0.692 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.710 0.377 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.681 -3.881 RESID 193 (E): CA 58.510 58.510 59.373 -0.863 RESID 193 (E): H 8.218 8.218 8.142 0.076 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.854 -0.845 RESID 195 (L): CA 57.254 57.254 57.841 -0.587 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.260 -0.341 RESID 196 (K): CA 59.454 59.454 59.608 -0.154 RESID 196 (K): H 8.421 8.421 8.160 0.261 RESID 197 (K): N 115.298 115.298 118.980 -3.682 RESID 197 (K): CA 58.085 58.085 59.008 -0.923 RESID 197 (K): H 7.322 7.322 7.830 -0.508 RESID 198 (Q): N 115.826 115.826 117.170 -1.344 RESID 198 (Q): CA 57.281 57.281 57.247 0.034 RESID 198 (Q): H 7.315 7.315 7.690 -0.375 RESID 199 (L): N 117.828 117.828 122.470 -4.642 RESID 199 (L): CA 51.380 51.380 52.100 -0.720 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 63.343 0.184 RESID 201 (G): N 108.409 108.409 105.929 2.480 RESID 201 (G): CA 44.297 44.297 44.626 -0.329 RESID 201 (G): H 8.370 8.370 7.978 0.392 RESID 202 (V): N 120.044 120.044 122.318 -2.274 RESID 202 (V): CA 61.298 61.298 64.390 -3.092 RESID 202 (V): H 8.050 8.050 8.038 0.012 RESID 203 (K): N 124.891 124.891 125.237 -0.346 RESID 203 (K): CA 55.636 55.636 56.333 -0.697 RESID 203 (K): H 8.350 8.350 8.296 0.054 RESID 204 (S): N 117.895 117.895 116.530 1.365 RESID 204 (S): CA 57.849 57.849 57.812 0.037 RESID 204 (S): H 8.375 8.375 7.929 0.446 RESID 205 (E): N 123.136 123.136 124.552 -1.416 RESID 205 (E): CA 56.237 56.237 56.446 -0.209 RESID 205 (E): H 8.516 8.516 8.634 -0.118 RESID 206 (G): N 109.546 109.546 109.335 0.211 RESID 206 (G): CA 44.867 44.867 44.556 0.311 RESID 206 (G): H 8.378 8.378 8.183 0.195 RESID 207 (K): N 120.795 120.795 122.173 -1.378 RESID 207 (K): CA 55.675 55.675 56.239 -0.563 RESID 207 (K): H 8.120 8.120 8.459 -0.339 RESID 208 (R): N 122.719 122.719 125.019 -2.300 RESID 208 (R): CA 55.610 55.610 55.906 -0.296 RESID 208 (R): H 8.403 8.403 8.336 0.067 RESID 209 (K): N 122.771 122.771 122.306 0.465 RESID 209 (K): CA 56.294 56.294 56.244 0.050 RESID 209 (K): H 8.344 8.344 7.743 0.601 RESID 210 (G): N 110.488 110.488 110.423 0.065 RESID 210 (G): CA 45.060 45.060 44.411 0.649 RESID 210 (G): H 8.587 8.587 8.312 0.275 RESID 211 (D): N 120.011 120.011 120.253 -0.242 RESID 211 (D): CA 53.933 53.933 53.979 -0.046 RESID 211 (D): H 8.192 8.192 8.272 -0.080 RESID 212 (E): N 120.328 120.328 122.773 -2.445 RESID 212 (E): CA 56.435 56.435 56.528 -0.092 RESID 212 (E): H 8.386 8.386 8.629 -0.243 RESID 213 (V): N 119.504 119.504 116.855 2.649 RESID 213 (V): CA 61.539 61.539 61.725 -0.186 RESID 213 (V): H 8.070 8.070 8.448 -0.378 N HA C CA CB H RESID 4 (S): -2.351 ----- ----- 0.435 ----- -0.328 RESID 5 (S): 1.086 ----- ----- -1.216 ----- -0.179 RESID 6 (D): 2.177 ----- ----- -1.099 ----- -0.277 RESID 7 (K): 2.040 ----- ----- -1.022 ----- 0.436 RESID 8 (L): 1.383 ----- ----- 0.460 ----- 0.185 RESID 9 (Y): -5.409 ----- ----- -2.178 ----- -0.760 RESID 10 (R): 0.278 ----- ----- -0.671 ----- -0.527 RESID 11 (V): -1.866 ----- ----- -1.547 ----- 0.107 RESID 12 (E): -4.966 ----- ----- -0.512 ----- 0.032 RESID 13 (Y): -1.896 ----- ----- -0.626 ----- -0.559 RESID 14 (A): -1.762 ----- ----- 0.876 ----- 0.649 RESID 15 (K): -1.793 ----- ----- -0.481 ----- -1.946 RESID 16 (S): 3.787 ----- ----- 0.038 ----- 0.315 RESID 17 (G): 2.283 ----- ----- 0.114 ----- 0.427 RESID 18 (R): -4.661 ----- ----- -0.096 ----- 0.895 RESID 19 (A): 0.968 ----- ----- -0.502 ----- 0.709 RESID 20 (S): -1.277 ----- ----- 0.078 ----- 0.294 RESID 21 (C): 0.067 ----- ----- -1.759 ----- -0.672 RESID 22 (K): -1.026 ----- ----- -1.718 ----- 0.413 RESID 23 (K): 2.085 ----- ----- -1.013 ----- 1.075 RESID 24 (C): 0.093 ----- ----- 0.886 ----- 0.017 RESID 25 (S): 2.321 ----- ----- 0.812 ----- -0.176 RESID 26 (E): -1.983 ----- ----- -1.625 ----- 0.688 RESID 27 (S): 0.550 ----- ----- 0.030 ----- 0.061 RESID 28 (I): 3.043 ----- ----- -0.492 ----- -0.616 RESID 29 (P): ----- ----- ----- 0.406 ----- ----- RESID 30 (K): 1.654 ----- ----- -0.183 ----- 0.424 RESID 31 (D): 0.003 ----- ----- 1.108 ----- 0.220 RESID 32 (S): 1.063 ----- ----- 0.069 ----- 0.140 RESID 33 (L): -2.439 ----- ----- 0.382 ----- 0.102 RESID 34 (R): 0.132 ----- ----- -0.573 ----- 0.491 RESID 35 (M): -0.704 ----- ----- -1.348 ----- -0.099 RESID 36 (A): 1.585 ----- ----- -0.763 ----- 0.601 RESID 37 (I): -6.834 ----- ----- 0.298 ----- -0.285 RESID 38 (M): -4.556 ----- ----- -4.756 ----- -0.396 RESID 39 (V): 0.010 ----- ----- -1.927 ----- 0.941 RESID 40 (Q): -1.339 ----- ----- 0.306 ----- -0.407 RESID 42 (P): ----- ----- ----- -2.060 ----- ----- RESID 43 (M): 0.068 ----- ----- -0.516 ----- 0.233 RESID 44 (F): 2.344 ----- ----- -0.791 ----- 0.038 RESID 45 (D): -3.531 ----- ----- -2.282 ----- -0.303 RESID 46 (G): 0.099 ----- ----- -0.503 ----- -0.545 RESID 47 (K): -4.446 ----- ----- -0.308 ----- -0.291 RESID 48 (V): -7.534 ----- ----- -2.501 ----- 0.229 RESID 49 (P): ----- ----- ----- 0.216 ----- ----- RESID 50 (H): 1.244 ----- ----- -1.185 ----- 1.066 RESID 51 (W): -2.946 ----- ----- 0.343 ----- 0.597 RESID 52 (Y): -1.446 ----- ----- -1.296 ----- 0.154 RESID 53 (H): -1.918 ----- ----- 1.464 ----- 0.429 RESID 54 (F): -1.260 ----- ----- 0.992 ----- 0.219 RESID 55 (S): -5.973 ----- ----- -0.462 ----- 0.524 RESID 56 (C): -1.838 ----- ----- 0.514 ----- -1.286 RESID 57 (F): -3.965 ----- ----- -0.887 ----- -0.171 RESID 58 (W): -0.170 ----- ----- -1.742 ----- -1.141 RESID 59 (K): -0.758 ----- ----- -1.248 ----- -0.141 RESID 60 (V): -1.831 ----- ----- -0.303 ----- -0.120 RESID 61 (G): -0.310 ----- ----- 1.111 ----- 0.026 RESID 62 (H): -1.897 ----- ----- -1.146 ----- 0.013 RESID 63 (S): -0.616 ----- ----- -0.555 ----- 0.060 RESID 64 (I): 3.255 ----- ----- -0.838 ----- -0.011 RESID 65 (R): -0.098 ----- ----- 0.278 ----- 0.204 RESID 66 (H): -0.854 ----- ----- -0.725 ----- 0.928 RESID 67 (P): ----- ----- ----- -0.128 ----- ----- RESID 68 (D): -5.611 ----- ----- -1.408 ----- 0.180 RESID 69 (V): 1.176 ----- ----- -1.040 ----- -0.048 RESID 70 (E): -2.668 ----- ----- -0.057 ----- 0.015 RESID 71 (V): -1.906 ----- ----- -0.803 ----- -0.101 RESID 72 (D): 2.771 ----- ----- 0.502 ----- 0.062 RESID 73 (G): -0.573 ----- ----- -1.209 ----- -0.082 RESID 74 (F): -0.620 ----- ----- 0.487 ----- -0.053 RESID 75 (S): -3.533 ----- ----- -0.486 ----- -0.154 RESID 76 (E): -1.135 ----- ----- -0.305 ----- -0.126 RESID 77 (L): -1.693 ----- ----- -0.929 ----- -0.227 RESID 78 (R): -0.734 ----- ----- 0.367 ----- 0.186 RESID 79 (W): -0.149 ----- ----- 0.765 ----- 0.050 RESID 80 (D): -0.342 ----- ----- -0.701 ----- 0.295 RESID 81 (D): -0.960 ----- ----- -0.317 ----- -0.485 RESID 82 (Q): 2.139 ----- ----- 0.446 ----- 0.368 RESID 83 (Q): -3.890 ----- ----- -0.774 ----- -0.246 RESID 84 (K): -1.370 ----- ----- -0.714 ----- -0.542 RESID 85 (V): 2.064 ----- ----- -0.595 ----- 0.291 RESID 86 (K): -2.139 ----- ----- 0.297 ----- 0.308 RESID 87 (K): -1.376 ----- ----- -1.249 ----- 0.352 RESID 88 (T): 0.412 ----- ----- -0.068 ----- -0.322 RESID 89 (A): 1.850 ----- ----- 0.004 ----- 0.232 RESID 90 (E): -2.135 ----- ----- -0.719 ----- 0.224 RESID 91 (A): 0.675 ----- ----- -0.490 ----- -0.403 RESID 92 (G): 0.450 ----- ----- 0.717 ----- 0.211 RESID 93 (G): -2.360 ----- ----- -0.081 ----- -0.636 RESID 94 (V): -0.421 ----- ----- 0.124 ----- -0.331 RESID 95 (T): -2.006 ----- ----- -1.604 ----- -0.607 RESID 96 (G): 3.423 ----- ----- 0.254 ----- 0.227 RESID 97 (K): -1.042 ----- ----- 0.340 ----- -0.094 RESID 98 (G): -2.413 ----- ----- 0.072 ----- -0.025 RESID 99 (Q): -1.242 ----- ----- -0.131 ----- 0.044 RESID 100 (D): 0.175 ----- ----- 0.325 ----- -0.092 RESID 101 (G): -1.558 ----- ----- -0.143 ----- -0.421 RESID 102 (I): -0.602 ----- ----- 1.084 ----- -0.132 RESID 103 (G): 2.725 ----- ----- 0.551 ----- 0.332 RESID 104 (S): -3.396 ----- ----- 0.163 ----- -0.237 RESID 105 (K): -1.933 ----- ----- 0.518 ----- 0.023 RESID 106 (A): -1.064 ----- ----- 0.727 ----- -0.247 RESID 107 (E): -3.238 ----- ----- -2.195 ----- -0.595 RESID 108 (K): 2.823 ----- ----- 0.032 ----- 0.537 RESID 109 (T): -0.517 ----- ----- 0.875 ----- 0.163 RESID 110 (L): -1.241 ----- ----- -0.845 ----- 0.635 RESID 111 (G): -1.781 ----- ----- 0.398 ----- -0.206 RESID 112 (D): -3.821 ----- ----- -0.757 ----- 0.417 RESID 113 (F): -2.869 ----- ----- -0.334 ----- -0.355 RESID 114 (A): -1.153 ----- ----- 0.170 ----- -0.406 RESID 115 (A): -4.052 ----- ----- -0.554 ----- 0.079 RESID 116 (E): -6.251 ----- ----- -0.591 ----- 0.350 RESID 117 (Y): -2.831 ----- ----- -0.339 ----- -0.507 RESID 118 (A): -1.734 ----- ----- 0.588 ----- 0.592 RESID 119 (K): -2.290 ----- ----- -0.505 ----- -1.984 RESID 120 (S): 3.892 ----- ----- -0.283 ----- 0.170 RESID 122 (R): -4.599 ----- ----- 0.156 ----- 1.116 RESID 123 (S): 3.780 ----- ----- -0.289 ----- 1.760 RESID 124 (T): 3.665 ----- ----- -0.147 ----- 0.794 RESID 125 (C): -0.068 ----- ----- -1.395 ----- -0.224 RESID 126 (K): 0.783 ----- ----- -1.362 ----- 0.627 RESID 127 (G): 4.140 ----- ----- -0.484 ----- 1.497 RESID 128 (C): 2.062 ----- ----- 0.769 ----- 0.412 RESID 129 (M): -0.136 ----- ----- -0.107 ----- -0.074 RESID 130 (E): -0.923 ----- ----- -1.164 ----- 0.828 RESID 131 (K): -3.285 ----- ----- -0.884 ----- 0.013 RESID 132 (I): -2.456 ----- ----- -0.524 ----- 0.152 RESID 133 (E): 1.740 ----- ----- 1.081 ----- 0.159 RESID 134 (K): -1.216 ----- ----- -0.133 ----- -0.323 RESID 135 (G): -1.337 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.685 ----- ----- -1.715 ----- -0.193 RESID 137 (V): -0.448 ----- ----- 0.486 ----- 0.125 RESID 138 (R): -3.121 ----- ----- -0.987 ----- 0.377 RESID 139 (L): -0.136 ----- ----- -0.722 ----- 0.179 RESID 140 (S): 3.158 ----- ----- -2.679 ----- 0.547 RESID 141 (K): -5.432 ----- ----- 0.422 ----- -0.247 RESID 142 (K): 1.099 ----- ----- -2.913 ----- -0.150 RESID 143 (M): -3.775 ----- ----- 0.667 ----- 0.071 RESID 144 (V): -0.526 ----- ----- 0.429 ----- -0.309 RESID 145 (D): 5.047 ----- ----- -0.106 ----- 1.161 RESID 146 (P): ----- -0.213 ----- -0.121 ----- ----- RESID 147 (E): -1.590 ----- ----- -0.727 ----- -0.172 RESID 148 (K): -1.319 ----- ----- -0.489 ----- 0.359 RESID 149 (P): ----- -0.213 ----- 0.375 ----- ----- RESID 150 (Q): 3.564 ----- ----- -0.898 ----- 0.914 RESID 151 (L): -0.073 ----- ----- -1.824 ----- -0.239 RESID 152 (G): -0.579 ----- ----- -0.273 ----- 0.134 RESID 153 (M): -2.184 ----- ----- 0.128 ----- -0.035 RESID 154 (I): -3.642 ----- ----- -0.518 ----- -0.464 RESID 155 (D): -9.085 ----- ----- 1.208 ----- -0.589 RESID 156 (R): -0.674 ----- ----- -0.322 ----- -0.329 RESID 157 (W): -3.529 ----- ----- 0.340 ----- 0.287 RESID 158 (Y): 0.045 ----- ----- -1.478 ----- 0.659 RESID 159 (H): -0.818 ----- ----- 1.914 ----- 1.266 RESID 160 (P): ----- -0.101 ----- 1.408 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.620 ----- 0.593 RESID 162 (C): 0.583 ----- ----- -0.127 ----- -1.029 RESID 163 (F): 2.814 ----- ----- -0.939 ----- 0.017 RESID 164 (V): -3.730 ----- ----- 0.067 ----- -0.126 RESID 165 (K): -1.243 ----- ----- -0.586 ----- -0.451 RESID 166 (N): -0.074 ----- ----- -0.050 ----- -0.250 RESID 167 (R): -0.938 ----- ----- 0.359 ----- -0.391 RESID 168 (E): -1.011 ----- ----- -0.400 ----- -0.132 RESID 169 (E): 2.596 ----- ----- 0.556 ----- -0.107 RESID 170 (L): -0.774 ----- ----- 0.186 ----- 0.058 RESID 171 (G): 0.648 ----- ----- -0.416 ----- 0.093 RESID 172 (F): 2.431 ----- ----- 1.683 ----- -0.060 RESID 173 (R): 1.546 ----- ----- -0.846 ----- -1.660 RESID 174 (P): ----- -0.329 ----- -0.091 ----- ----- RESID 175 (E): -4.245 ----- ----- -0.015 ----- 0.358 RESID 176 (Y): 2.939 ----- ----- -5.822 ----- 0.444 RESID 177 (S): -4.319 ----- ----- -0.623 ----- -1.498 RESID 178 (A): -2.448 ----- ----- -1.402 ----- -0.089 RESID 179 (S): -4.888 ----- ----- -0.970 ----- -0.767 RESID 180 (Q): -0.929 ----- ----- 0.298 ----- 0.357 RESID 181 (L): -1.954 ----- ----- -0.123 ----- 0.162 RESID 182 (K): 3.415 ----- ----- 0.593 ----- 0.368 RESID 183 (G): -0.991 ----- ----- -0.490 ----- 0.227 RESID 184 (F): -0.478 ----- ----- -0.379 ----- -0.017 RESID 185 (S): -6.882 ----- ----- -0.829 ----- -0.444 RESID 186 (L): -1.146 ----- ----- 0.261 ----- 0.015 RESID 187 (L): -1.291 ----- ----- 0.374 ----- -0.149 RESID 188 (A): -1.798 ----- ----- -0.395 ----- 0.349 RESID 189 (T): 1.139 ----- ----- -0.267 ----- 0.315 RESID 190 (E): -1.774 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.692 ----- ----- -0.296 ----- -0.637 RESID 192 (K): 0.825 ----- ----- 0.377 ----- 0.344 RESID 193 (E): -3.881 ----- ----- -0.863 ----- 0.076 RESID 194 (A): -0.706 ----- ----- -0.317 ----- -0.074 RESID 195 (L): -0.845 ----- ----- -0.587 ----- 0.361 RESID 196 (K): -0.341 ----- ----- -0.154 ----- 0.261 RESID 197 (K): -3.682 ----- ----- -0.923 ----- -0.508 RESID 198 (Q): -1.344 ----- ----- 0.034 ----- -0.375 RESID 199 (L): -4.642 ----- ----- -0.720 ----- -0.259 RESID 200 (P): ----- ----- ----- 0.184 ----- ----- RESID 201 (G): 2.480 ----- ----- -0.329 ----- 0.392 RESID 202 (V): -2.274 ----- ----- -3.092 ----- 0.012 RESID 203 (K): -0.346 ----- ----- -0.697 ----- 0.054 RESID 204 (S): 1.365 ----- ----- 0.037 ----- 0.446 RESID 205 (E): -1.416 ----- ----- -0.209 ----- -0.118 RESID 206 (G): 0.211 ----- ----- 0.311 ----- 0.195 RESID 207 (K): -1.378 ----- ----- -0.563 ----- -0.339 RESID 208 (R): -2.300 ----- ----- -0.296 ----- 0.067 RESID 209 (K): 0.465 ----- ----- 0.050 ----- 0.601 RESID 210 (G): 0.065 ----- ----- 0.649 ----- 0.275 RESID 211 (D): -0.242 ----- ----- -0.046 ----- -0.080 RESID 212 (E): -2.445 ----- ----- -0.092 ----- -0.243 RESID 213 (V): 2.649 ----- ----- -0.186 ----- -0.378 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 199 Average Difference: 0.905 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 4 Average Difference: 0.214 +/- 0.093 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: 1.026 ppm Count: 209 Average Difference: 0.371 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 199 Average Difference: -0.033 +/- 0.524 ppm ############################################################################ For conformer 73: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.678 0.371 RESID 4 (S): N 117.200 117.200 113.323 3.877 RESID 4 (S): CA 58.033 58.033 59.237 -1.204 RESID 4 (S): H 8.517 8.517 8.116 0.401 RESID 5 (S): N 117.200 117.200 114.261 2.939 RESID 5 (S): CA 57.862 57.862 57.743 0.119 RESID 5 (S): H 8.360 8.360 8.012 0.348 RESID 6 (D): N 122.367 122.367 119.114 3.253 RESID 6 (D): CA 53.834 53.834 54.423 -0.589 RESID 6 (D): H 8.319 8.319 8.231 0.088 RESID 7 (K): N 120.499 120.499 119.880 0.619 RESID 7 (K): CA 55.812 55.812 56.778 -0.966 RESID 7 (K): H 8.147 8.147 7.731 0.416 RESID 8 (L): N 123.053 123.053 121.326 1.727 RESID 8 (L): CA 55.461 55.461 55.276 0.185 RESID 8 (L): H 8.763 8.763 8.614 0.149 RESID 9 (Y): N 110.539 110.539 115.820 -5.281 RESID 9 (Y): CA 53.925 53.925 56.191 -2.266 RESID 9 (Y): H 6.704 6.704 7.417 -0.713 RESID 10 (R): N 120.781 120.781 120.511 0.270 RESID 10 (R): CA 54.084 54.084 54.755 -0.671 RESID 10 (R): H 8.290 8.290 8.827 -0.537 RESID 11 (V): N 122.794 122.794 124.665 -1.871 RESID 11 (V): CA 58.094 58.094 59.651 -1.557 RESID 11 (V): H 8.878 8.878 8.777 0.101 RESID 12 (E): N 119.267 119.267 124.235 -4.968 RESID 12 (E): CA 54.241 54.241 54.763 -0.521 RESID 12 (E): H 8.395 8.395 8.374 0.021 RESID 13 (Y): N 118.383 118.383 120.283 -1.900 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.357 -1.775 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.591 -1.797 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.010 3.784 RESID 16 (S): CA 56.576 56.576 56.540 0.036 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.691 2.287 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.862 -4.668 RESID 18 (R): CA 56.180 56.180 56.281 -0.101 RESID 18 (R): H 8.473 8.473 7.576 0.897 RESID 19 (A): N 123.894 123.894 122.929 0.965 RESID 19 (A): CA 51.704 51.704 52.214 -0.510 RESID 19 (A): H 8.773 8.773 8.066 0.707 RESID 20 (S): N 116.692 116.692 117.956 -1.264 RESID 20 (S): CA 56.681 56.681 56.603 0.078 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.208 0.065 RESID 21 (C): CA 57.694 57.694 59.454 -1.760 RESID 21 (C): H 8.043 8.043 8.718 -0.675 RESID 22 (K): N 128.187 128.187 129.204 -1.017 RESID 22 (K): CA 55.880 55.880 57.579 -1.699 RESID 22 (K): H 8.556 8.556 8.149 0.407 RESID 23 (K): N 121.212 121.212 119.124 2.088 RESID 23 (K): CA 57.076 57.076 58.047 -0.971 RESID 23 (K): H 8.954 8.954 7.865 1.089 RESID 24 (C): N 116.990 116.990 116.889 0.101 RESID 24 (C): CA 58.788 58.788 57.856 0.932 RESID 24 (C): H 8.159 8.159 8.135 0.024 RESID 25 (S): N 116.069 116.069 113.925 2.144 RESID 25 (S): CA 61.034 61.034 60.210 0.824 RESID 25 (S): H 8.079 8.079 8.255 -0.176 RESID 26 (E): N 120.600 120.600 122.471 -1.871 RESID 26 (E): CA 55.136 55.136 56.767 -1.631 RESID 26 (E): H 8.249 8.249 7.553 0.696 RESID 27 (S): N 116.320 116.320 115.779 0.541 RESID 27 (S): CA 58.834 58.834 58.784 0.050 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.547 3.048 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.409 1.654 RESID 30 (K): CA 58.209 58.209 58.399 -0.190 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.024 -0.004 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.684 1.062 RESID 32 (S): CA 58.427 58.427 58.355 0.071 RESID 32 (S): H 7.906 7.906 7.774 0.132 RESID 33 (L): N 123.097 123.097 125.531 -2.434 RESID 33 (L): CA 55.794 55.794 55.417 0.377 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.471 0.117 RESID 34 (R): CA 53.495 53.495 54.088 -0.593 RESID 34 (R): H 9.076 9.076 8.597 0.479 RESID 35 (M): N 118.607 118.607 119.354 -0.747 RESID 35 (M): CA 53.003 53.003 54.400 -1.397 RESID 35 (M): H 8.521 8.521 8.661 -0.140 RESID 36 (A): N 123.494 123.494 122.108 1.386 RESID 36 (A): CA 49.299 49.299 50.091 -0.792 RESID 36 (A): H 9.440 9.440 8.835 0.605 RESID 37 (I): N 116.136 116.136 122.421 -6.285 RESID 37 (I): CA 59.805 59.805 59.740 0.065 RESID 37 (I): H 7.849 7.849 8.125 -0.276 RESID 38 (M): N 125.094 125.094 129.541 -4.447 RESID 38 (M): CA 52.292 52.292 56.312 -4.020 RESID 38 (M): H 8.242 8.242 8.426 -0.184 RESID 39 (V): N 121.400 121.400 119.685 1.715 RESID 39 (V): CA 59.383 59.383 59.136 0.247 RESID 39 (V): H 8.523 8.523 8.132 0.391 RESID 40 (Q): N 123.935 123.935 125.211 -1.276 RESID 40 (Q): CA 55.578 55.578 56.373 -0.795 RESID 40 (Q): H 8.402 8.402 8.630 -0.228 RESID 42 (P): CA 62.881 62.881 64.771 -1.890 RESID 43 (M): N 116.094 116.094 116.304 -0.210 RESID 43 (M): CA 55.596 55.596 55.927 -0.331 RESID 43 (M): H 8.014 8.014 7.657 0.357 RESID 44 (F): N 115.285 115.285 113.858 1.427 RESID 44 (F): CA 54.826 54.826 55.706 -0.880 RESID 44 (F): H 7.038 7.038 7.055 -0.017 RESID 45 (D): N 118.794 118.794 122.933 -4.139 RESID 45 (D): CA 53.162 53.162 55.769 -2.607 RESID 45 (D): H 8.373 8.373 8.614 -0.241 RESID 46 (G): N 110.990 110.990 111.144 -0.154 RESID 46 (G): CA 44.234 44.234 44.725 -0.491 RESID 46 (G): H 7.382 7.382 7.955 -0.573 RESID 47 (K): N 116.894 116.894 121.853 -4.959 RESID 47 (K): CA 54.030 54.030 55.276 -1.246 RESID 47 (K): H 8.049 8.049 8.357 -0.308 RESID 48 (V): N 116.436 116.436 124.516 -8.080 RESID 48 (V): CA 56.703 56.703 59.160 -2.457 RESID 48 (V): H 8.920 8.920 8.739 0.181 RESID 49 (P): CA 61.596 61.596 61.399 0.197 RESID 50 (H): N 124.294 124.294 123.065 1.229 RESID 50 (H): CA 53.907 53.907 55.145 -1.238 RESID 50 (H): H 8.678 8.678 7.614 1.064 RESID 51 (W): N 121.479 121.479 124.451 -2.972 RESID 51 (W): CA 57.129 57.129 56.826 0.303 RESID 51 (W): H 8.756 8.756 8.182 0.574 RESID 52 (Y): N 114.163 114.163 115.681 -1.518 RESID 52 (Y): CA 56.066 56.066 57.387 -1.321 RESID 52 (Y): H 9.313 9.313 9.205 0.108 RESID 53 (H): N 118.763 118.763 120.697 -1.934 RESID 53 (H): CA 59.604 59.604 58.154 1.450 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.312 -1.274 RESID 54 (F): CA 63.458 63.458 62.478 0.980 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.964 -5.986 RESID 55 (S): CA 61.219 61.219 61.682 -0.463 RESID 55 (S): H 9.170 9.170 8.649 0.521 RESID 56 (C): N 119.739 119.739 121.578 -1.839 RESID 56 (C): CA 62.790 62.790 62.259 0.531 RESID 56 (C): H 7.016 7.016 8.302 -1.286 RESID 57 (F): N 117.761 117.761 121.608 -3.847 RESID 57 (F): CA 60.929 60.929 61.394 -0.465 RESID 57 (F): H 8.017 8.017 8.123 -0.106 RESID 58 (W): N 114.702 114.702 113.898 0.804 RESID 58 (W): CA 56.453 56.453 57.959 -1.506 RESID 58 (W): H 6.496 6.496 7.457 -0.961 RESID 59 (K): N 117.393 117.393 118.457 -1.064 RESID 59 (K): CA 56.514 56.514 57.665 -1.151 RESID 59 (K): H 7.539 7.539 7.517 0.022 RESID 60 (V): N 114.682 114.682 118.233 -3.551 RESID 60 (V): CA 62.105 62.105 62.509 -0.404 RESID 60 (V): H 7.072 7.072 7.362 -0.290 RESID 61 (G): N 105.827 105.827 106.916 -1.089 RESID 61 (G): CA 45.394 45.394 44.618 0.776 RESID 61 (G): H 7.428 7.428 7.484 -0.056 RESID 62 (H): N 119.294 119.294 121.350 -2.056 RESID 62 (H): CA 55.540 55.540 56.015 -0.475 RESID 62 (H): H 7.560 7.560 7.411 0.149 RESID 63 (S): N 116.800 116.800 117.257 -0.457 RESID 63 (S): CA 57.052 57.052 57.142 -0.091 RESID 63 (S): H 8.374 8.374 8.591 -0.217 RESID 64 (I): N 125.724 125.724 122.774 2.950 RESID 64 (I): CA 60.192 60.192 60.766 -0.574 RESID 64 (I): H 8.765 8.765 8.812 -0.047 RESID 65 (R): N 126.352 126.352 126.686 -0.334 RESID 65 (R): CA 56.787 56.787 57.368 -0.581 RESID 65 (R): H 8.989 8.989 8.854 0.135 RESID 66 (H): N 115.852 115.852 116.725 -0.873 RESID 66 (H): CA 51.801 51.801 52.558 -0.757 RESID 66 (H): H 8.828 8.828 7.824 1.004 RESID 67 (P): CA 65.218 65.218 65.311 -0.093 RESID 68 (D): N 110.757 110.757 116.284 -5.527 RESID 68 (D): CA 54.924 54.924 56.427 -1.503 RESID 68 (D): H 8.534 8.534 8.313 0.221 RESID 69 (V): N 114.622 114.622 113.243 1.379 RESID 69 (V): CA 62.228 62.228 63.582 -1.354 RESID 69 (V): H 7.165 7.165 7.193 -0.028 RESID 70 (E): N 115.759 115.759 118.345 -2.586 RESID 70 (E): CA 57.436 57.436 57.515 -0.079 RESID 70 (E): H 7.841 7.841 7.820 0.021 RESID 71 (V): N 117.015 117.015 118.863 -1.848 RESID 71 (V): CA 60.245 60.245 61.044 -0.799 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.642 2.790 RESID 72 (D): CA 55.707 55.707 55.206 0.501 RESID 72 (D): H 9.015 9.015 8.945 0.070 RESID 73 (G): N 112.946 112.946 113.499 -0.553 RESID 73 (G): CA 44.920 44.920 46.142 -1.222 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.147 -0.614 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.685 -0.051 RESID 75 (S): N 109.154 109.154 112.677 -3.523 RESID 75 (S): CA 60.174 60.174 60.658 -0.484 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.290 -0.303 RESID 76 (E): H 7.404 7.404 7.530 -0.126 RESID 77 (L): N 118.235 118.235 119.933 -1.698 RESID 77 (L): CA 53.829 53.829 54.763 -0.934 RESID 77 (L): H 7.058 7.058 7.287 -0.229 RESID 78 (R): N 120.006 120.006 120.747 -0.741 RESID 78 (R): CA 57.014 57.014 56.657 0.357 RESID 78 (R): H 8.618 8.618 8.430 0.188 RESID 79 (W): N 124.564 124.564 124.723 -0.159 RESID 79 (W): CA 61.693 61.693 60.927 0.766 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.829 -0.344 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.689 -0.964 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.135 2.141 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.746 0.367 RESID 83 (Q): N 114.743 114.743 118.658 -3.915 RESID 83 (Q): CA 57.550 57.550 58.310 -0.760 RESID 83 (Q): H 7.598 7.598 7.824 -0.226 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.128 -0.548 RESID 85 (V): N 121.053 121.053 118.995 2.058 RESID 85 (V): CA 67.173 67.173 67.774 -0.601 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.464 -2.243 RESID 86 (K): CA 60.312 60.312 60.247 0.065 RESID 86 (K): H 8.280 8.280 8.029 0.251 RESID 87 (K): N 117.522 117.522 119.003 -1.481 RESID 87 (K): CA 58.507 58.507 59.676 -1.169 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 116.831 -0.814 RESID 88 (T): CA 66.081 66.081 66.358 -0.277 RESID 88 (T): H 7.837 7.837 8.227 -0.390 RESID 89 (A): N 123.210 123.210 123.242 -0.032 RESID 89 (A): CA 54.197 54.197 54.760 -0.562 RESID 89 (A): H 7.830 7.830 7.818 0.012 RESID 90 (E): N 116.765 116.765 118.282 -1.517 RESID 90 (E): CA 57.866 57.866 58.739 -0.873 RESID 90 (E): H 7.712 7.712 7.412 0.300 RESID 91 (A): N 120.568 120.568 120.656 -0.088 RESID 91 (A): CA 52.512 52.512 53.569 -1.057 RESID 91 (A): H 7.473 7.473 7.923 -0.450 RESID 92 (G): N 106.372 106.372 107.382 -1.010 RESID 92 (G): CA 45.200 45.200 45.247 -0.047 RESID 92 (G): H 7.896 7.896 7.927 -0.031 RESID 93 (G): N 106.355 106.355 107.740 -1.385 RESID 93 (G): CA 44.404 44.404 45.439 -1.035 RESID 93 (G): H 7.772 7.772 8.170 -0.398 RESID 94 (V): N 118.147 118.147 121.975 -3.828 RESID 94 (V): CA 61.921 61.921 61.614 0.307 RESID 94 (V): H 7.838 7.838 8.077 -0.239 RESID 95 (T): N 116.905 116.905 118.832 -1.927 RESID 95 (T): CA 61.544 61.544 61.518 0.026 RESID 95 (T): H 8.147 8.147 8.609 -0.462 RESID 96 (G): N 110.815 110.815 110.332 0.483 RESID 96 (G): CA 44.858 44.858 45.349 -0.491 RESID 96 (G): H 8.318 8.318 7.640 0.678 RESID 97 (K): N 120.781 120.781 118.895 1.886 RESID 97 (K): CA 55.966 55.966 55.713 0.253 RESID 97 (K): H 8.245 8.245 8.386 -0.141 RESID 98 (G): N 109.911 109.911 109.925 -0.014 RESID 98 (G): CA 45.016 45.016 44.480 0.536 RESID 98 (G): H 8.485 8.485 8.123 0.362 RESID 99 (Q): N 119.745 119.745 119.189 0.556 RESID 99 (Q): CA 55.478 55.478 55.724 -0.246 RESID 99 (Q): H 8.291 8.291 8.415 -0.124 RESID 100 (D): N 120.767 120.767 120.492 0.275 RESID 100 (D): CA 54.258 54.258 55.763 -1.505 RESID 100 (D): H 8.372 8.372 8.346 0.026 RESID 101 (G): N 108.642 108.642 107.051 1.591 RESID 101 (G): CA 45.087 45.087 44.932 0.155 RESID 101 (G): H 8.273 8.273 8.472 -0.199 RESID 102 (I): N 119.653 119.653 119.772 -0.119 RESID 102 (I): CA 61.114 61.114 61.784 -0.670 RESID 102 (I): H 7.990 7.990 7.844 0.146 RESID 103 (G): N 112.288 112.288 109.781 2.507 RESID 103 (G): CA 44.990 44.990 44.852 0.138 RESID 103 (G): H 8.517 8.517 8.888 -0.371 RESID 104 (S): N 115.552 115.552 114.386 1.166 RESID 104 (S): CA 58.120 58.120 57.674 0.446 RESID 104 (S): H 8.163 8.163 7.958 0.205 RESID 105 (K): N 122.601 122.601 124.403 -1.802 RESID 105 (K): CA 56.058 56.058 56.207 -0.149 RESID 105 (K): H 8.337 8.337 8.521 -0.184 RESID 106 (A): N 124.219 124.219 124.061 0.158 RESID 106 (A): CA 52.213 52.213 51.906 0.307 RESID 106 (A): H 8.153 8.153 7.996 0.157 RESID 107 (E): N 119.472 119.472 120.968 -1.496 RESID 107 (E): CA 55.794 55.794 55.379 0.415 RESID 107 (E): H 8.239 8.239 8.030 0.209 RESID 108 (K): N 123.677 123.677 120.406 3.271 RESID 108 (K): CA 56.383 56.383 56.997 -0.614 RESID 108 (K): H 8.605 8.605 8.508 0.097 RESID 109 (T): N 115.958 115.958 113.385 2.573 RESID 109 (T): CA 62.041 62.041 60.293 1.748 RESID 109 (T): H 8.021 8.021 7.699 0.322 RESID 110 (L): N 127.056 127.056 126.646 0.410 RESID 110 (L): CA 54.258 54.258 55.422 -1.164 RESID 110 (L): H 8.920 8.920 8.531 0.389 RESID 111 (G): N 106.863 106.863 108.207 -1.344 RESID 111 (G): CA 45.622 45.622 45.317 0.305 RESID 111 (G): H 8.418 8.418 8.513 -0.095 RESID 112 (D): N 115.365 115.365 118.875 -3.510 RESID 112 (D): CA 53.565 53.565 54.147 -0.582 RESID 112 (D): H 8.680 8.680 8.206 0.474 RESID 113 (F): N 115.749 115.749 118.303 -2.554 RESID 113 (F): CA 56.112 56.112 56.131 -0.019 RESID 113 (F): H 7.232 7.232 7.545 -0.313 RESID 114 (A): N 123.603 123.603 124.561 -0.958 RESID 114 (A): CA 50.537 50.537 50.404 0.133 RESID 114 (A): H 8.392 8.392 8.837 -0.445 RESID 115 (A): N 118.473 118.473 122.523 -4.050 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.544 0.072 RESID 116 (E): N 114.847 114.847 121.099 -6.252 RESID 116 (E): CA 54.311 54.311 54.905 -0.594 RESID 116 (E): H 8.695 8.695 8.350 0.345 RESID 117 (Y): N 117.299 117.299 120.137 -2.838 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.431 -0.510 RESID 118 (A): N 124.586 124.586 126.334 -1.748 RESID 118 (A): CA 53.372 53.372 52.790 0.582 RESID 118 (A): H 9.290 9.290 8.697 0.593 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.629 -0.509 RESID 119 (K): H 6.659 6.659 8.649 -1.990 RESID 120 (S): N 112.350 112.350 108.473 3.877 RESID 120 (S): CA 56.997 56.997 57.285 -0.288 RESID 120 (S): H 7.548 7.548 7.383 0.165 RESID 122 (R): N 114.994 114.994 119.597 -4.603 RESID 122 (R): CA 56.532 56.532 56.377 0.155 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.227 3.767 RESID 123 (S): CA 57.611 57.611 57.910 -0.299 RESID 123 (S): H 9.424 9.424 7.669 1.755 RESID 124 (T): N 118.394 118.394 114.738 3.656 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.897 0.788 RESID 125 (C): N 126.502 126.502 126.579 -0.077 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.562 -0.230 RESID 126 (K): N 128.394 128.394 127.624 0.770 RESID 126 (K): CA 55.136 55.136 56.495 -1.359 RESID 126 (K): H 8.638 8.638 8.119 0.519 RESID 127 (G): N 111.594 111.594 107.465 4.129 RESID 127 (G): CA 45.534 45.534 46.021 -0.487 RESID 127 (G): H 9.154 9.154 7.663 1.491 RESID 128 (C): N 119.591 119.591 117.536 2.055 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.436 -0.140 RESID 129 (M): CA 56.505 56.505 56.617 -0.112 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.703 -1.169 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.749 -3.277 RESID 131 (K): CA 56.014 56.014 56.885 -0.871 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.699 -2.458 RESID 132 (I): CA 60.376 60.376 60.906 -0.530 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.193 1.737 RESID 133 (E): CA 56.198 56.198 55.125 1.073 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.444 -1.233 RESID 134 (K): CA 57.971 57.971 58.100 -0.129 RESID 134 (K): H 8.273 8.273 8.600 -0.327 RESID 135 (G): N 113.703 113.703 115.046 -1.343 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.881 -2.682 RESID 136 (Q): CA 54.504 54.504 56.218 -1.714 RESID 136 (Q): H 7.649 7.649 7.843 -0.194 RESID 137 (V): N 122.636 122.636 123.081 -0.445 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.572 -3.102 RESID 138 (R): CA 53.214 53.214 54.208 -0.994 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.768 -0.153 RESID 139 (L): CA 52.424 52.424 53.152 -0.728 RESID 139 (L): H 9.080 9.080 8.903 0.177 RESID 140 (S): N 115.766 115.766 112.651 3.115 RESID 140 (S): CA 54.504 54.504 57.225 -2.721 RESID 140 (S): H 9.278 9.278 8.750 0.528 RESID 141 (K): N 118.714 118.714 124.481 -5.767 RESID 141 (K): CA 54.680 54.680 54.315 0.365 RESID 141 (K): H 7.840 7.840 8.174 -0.334 RESID 142 (K): N 126.494 126.494 125.603 0.891 RESID 142 (K): CA 54.522 54.522 57.470 -2.948 RESID 142 (K): H 8.063 8.063 8.279 -0.216 RESID 143 (M): N 119.894 119.894 124.034 -4.140 RESID 143 (M): CA 54.675 54.675 54.619 0.056 RESID 143 (M): H 8.804 8.804 8.660 0.144 RESID 144 (V): N 122.028 122.028 123.103 -1.075 RESID 144 (V): CA 61.645 61.645 61.222 0.423 RESID 144 (V): H 8.193 8.193 8.569 -0.376 RESID 145 (D): N 131.694 131.694 125.675 6.019 RESID 145 (D): CA 50.326 50.326 51.142 -0.816 RESID 145 (D): H 9.811 9.811 8.511 1.300 RESID 146 (P): HA 4.108 4.108 4.185 -0.077 RESID 146 (P): CA 64.107 64.107 64.402 -0.295 RESID 147 (E): N 115.294 115.294 117.654 -2.360 RESID 147 (E): CA 56.541 56.541 57.566 -1.025 RESID 147 (E): H 8.320 8.320 8.242 0.078 RESID 148 (K): N 117.929 117.929 118.913 -0.984 RESID 148 (K): CA 53.097 53.097 53.080 0.017 RESID 148 (K): H 7.660 7.660 7.970 -0.310 RESID 149 (P): HA 4.233 4.233 4.358 -0.125 RESID 149 (P): CA 64.886 64.886 64.365 0.520 RESID 150 (Q): N 119.531 119.531 116.389 3.142 RESID 150 (Q): CA 56.883 56.883 57.427 -0.544 RESID 150 (Q): H 9.378 9.378 8.390 0.988 RESID 151 (L): N 117.441 117.441 118.045 -0.604 RESID 151 (L): CA 54.333 54.333 55.827 -1.494 RESID 151 (L): H 7.142 7.142 7.448 -0.306 RESID 152 (G): N 103.991 103.991 104.912 -0.921 RESID 152 (G): CA 44.272 44.272 44.693 -0.421 RESID 152 (G): H 7.441 7.441 7.439 0.002 RESID 153 (M): N 120.094 120.094 120.956 -0.862 RESID 153 (M): CA 55.456 55.456 56.104 -0.648 RESID 153 (M): H 8.224 8.224 8.253 -0.029 RESID 154 (I): N 121.419 121.419 125.518 -4.099 RESID 154 (I): CA 58.867 58.867 59.223 -0.356 RESID 154 (I): H 8.168 8.168 8.590 -0.422 RESID 155 (D): N 118.739 118.739 128.225 -9.486 RESID 155 (D): CA 55.803 55.803 54.537 1.266 RESID 155 (D): H 7.966 7.966 8.597 -0.631 RESID 156 (R): N 123.603 123.603 124.306 -0.703 RESID 156 (R): CA 54.689 54.689 55.040 -0.351 RESID 156 (R): H 7.803 7.803 8.167 -0.364 RESID 157 (W): N 122.394 122.394 125.934 -3.540 RESID 157 (W): CA 56.769 56.769 56.456 0.313 RESID 157 (W): H 8.527 8.527 8.255 0.272 RESID 158 (Y): N 114.400 114.400 114.365 0.035 RESID 158 (Y): CA 56.389 56.389 57.864 -1.475 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.425 -0.822 RESID 159 (H): CA 57.330 57.330 55.437 1.893 RESID 159 (H): H 9.511 9.511 8.251 1.260 RESID 160 (P): HA 4.096 4.096 4.193 -0.097 RESID 160 (P): CA 67.118 67.118 65.703 1.415 RESID 161 (G): N 102.275 102.275 107.733 -5.458 RESID 161 (G): CA 46.543 46.543 47.163 -0.620 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.623 0.584 RESID 162 (C): CA 62.166 62.166 62.293 -0.127 RESID 162 (C): H 7.172 7.172 8.202 -1.030 RESID 163 (F): N 123.835 123.835 121.017 2.818 RESID 163 (F): CA 60.820 60.820 61.746 -0.926 RESID 163 (F): H 8.659 8.659 8.635 0.024 RESID 164 (V): N 115.858 115.858 119.578 -3.720 RESID 164 (V): CA 66.673 66.673 66.592 0.081 RESID 164 (V): H 8.235 8.235 8.354 -0.119 RESID 165 (K): N 118.473 118.473 119.716 -1.243 RESID 165 (K): CA 58.727 58.727 59.308 -0.581 RESID 165 (K): H 7.511 7.511 7.959 -0.448 RESID 166 (N): N 115.649 115.649 115.714 -0.065 RESID 166 (N): CA 52.635 52.635 52.683 -0.048 RESID 166 (N): H 7.171 7.171 7.412 -0.241 RESID 167 (R): N 119.145 119.145 120.069 -0.924 RESID 167 (R): CA 60.481 60.481 60.101 0.380 RESID 167 (R): H 7.119 7.119 7.500 -0.381 RESID 168 (E): N 118.509 118.509 119.513 -1.004 RESID 168 (E): CA 59.103 59.103 59.495 -0.392 RESID 168 (E): H 8.424 8.424 8.547 -0.123 RESID 169 (E): N 122.739 122.739 120.599 2.140 RESID 169 (E): CA 58.892 58.892 58.608 0.284 RESID 169 (E): H 8.395 8.395 8.452 -0.057 RESID 170 (L): N 115.955 115.955 117.041 -1.086 RESID 170 (L): CA 54.925 54.925 55.052 -0.127 RESID 170 (L): H 7.761 7.761 7.918 -0.157 RESID 171 (G): N 106.618 106.618 107.441 -0.823 RESID 171 (G): CA 45.188 45.188 45.732 -0.544 RESID 171 (G): H 7.734 7.734 7.885 -0.151 RESID 172 (F): N 123.738 123.738 121.288 2.450 RESID 172 (F): CA 57.734 57.734 56.029 1.705 RESID 172 (F): H 8.125 8.125 8.158 -0.033 RESID 173 (R): N 126.794 126.794 125.264 1.530 RESID 173 (R): CA 55.154 55.154 56.005 -0.851 RESID 173 (R): H 5.925 5.925 7.605 -1.680 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.246 -0.083 RESID 175 (E): N 112.619 112.619 117.014 -4.395 RESID 175 (E): CA 56.944 56.944 56.978 -0.034 RESID 175 (E): H 8.966 8.966 8.473 0.493 RESID 176 (Y): N 122.386 122.386 119.503 2.883 RESID 176 (Y): CA 52.993 52.993 58.781 -5.788 RESID 176 (Y): H 7.514 7.514 7.080 0.434 RESID 177 (S): N 112.252 112.252 116.572 -4.320 RESID 177 (S): CA 55.415 55.415 56.053 -0.638 RESID 177 (S): H 8.126 8.126 9.634 -1.508 RESID 178 (A): N 121.897 121.897 124.337 -2.440 RESID 178 (A): CA 53.959 53.959 55.359 -1.400 RESID 178 (A): H 8.449 8.449 8.541 -0.092 RESID 179 (S): N 106.363 106.363 111.071 -4.708 RESID 179 (S): CA 58.892 58.892 59.771 -0.879 RESID 179 (S): H 7.450 7.450 8.217 -0.767 RESID 180 (Q): N 118.340 118.340 119.281 -0.941 RESID 180 (Q): CA 55.953 55.953 55.768 0.185 RESID 180 (Q): H 7.598 7.598 7.263 0.335 RESID 181 (L): N 119.508 119.508 121.484 -1.976 RESID 181 (L): CA 55.136 55.136 55.260 -0.124 RESID 181 (L): H 7.652 7.652 7.497 0.155 RESID 182 (K): N 128.519 128.519 125.109 3.410 RESID 182 (K): CA 58.640 58.640 58.049 0.591 RESID 182 (K): H 9.088 9.088 8.724 0.364 RESID 183 (G): N 113.965 113.965 114.967 -1.002 RESID 183 (G): CA 44.902 44.902 45.391 -0.489 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.306 -0.479 RESID 184 (F): CA 61.614 61.614 61.990 -0.376 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.538 -6.885 RESID 185 (S): CA 60.578 60.578 61.411 -0.833 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.982 -1.144 RESID 186 (L): CA 54.698 54.698 54.434 0.264 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.093 -1.294 RESID 187 (L): CA 54.130 54.130 53.762 0.368 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.067 -1.815 RESID 188 (A): CA 51.748 51.748 52.149 -0.401 RESID 188 (A): H 8.753 8.753 8.403 0.350 RESID 189 (T): N 118.939 118.939 117.786 1.153 RESID 189 (T): CA 67.109 67.109 67.397 -0.288 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.245 -1.760 RESID 190 (E): CA 59.648 59.648 60.015 -0.367 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.268 -0.687 RESID 191 (D): CA 57.005 57.005 57.307 -0.302 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.771 0.825 RESID 192 (K): CA 60.087 60.087 59.712 0.375 RESID 192 (K): H 8.213 8.213 7.872 0.341 RESID 193 (E): N 115.800 115.800 119.687 -3.887 RESID 193 (E): CA 58.510 58.510 59.372 -0.862 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.838 -0.829 RESID 195 (L): CA 57.254 57.254 57.837 -0.583 RESID 195 (L): H 8.075 8.075 7.715 0.360 RESID 196 (K): N 118.919 118.919 119.267 -0.348 RESID 196 (K): CA 59.454 59.454 59.608 -0.154 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 117.411 -2.113 RESID 197 (K): CA 58.085 58.085 59.066 -0.981 RESID 197 (K): H 7.322 7.322 7.932 -0.610 RESID 198 (Q): N 115.826 115.826 115.889 -0.063 RESID 198 (Q): CA 57.281 57.281 57.084 0.197 RESID 198 (Q): H 7.315 7.315 7.595 -0.280 RESID 199 (L): N 117.828 117.828 122.442 -4.614 RESID 199 (L): CA 51.380 51.380 52.088 -0.708 RESID 199 (L): H 8.025 8.025 8.284 -0.259 RESID 200 (P): CA 63.527 63.527 64.577 -1.050 RESID 201 (G): N 108.409 108.409 107.217 1.192 RESID 201 (G): CA 44.297 44.297 46.476 -2.179 RESID 201 (G): H 8.370 8.370 8.507 -0.137 RESID 202 (V): N 120.044 120.044 122.342 -2.298 RESID 202 (V): CA 61.298 61.298 63.328 -2.030 RESID 202 (V): H 8.050 8.050 7.991 0.059 RESID 203 (K): N 124.891 124.891 122.839 2.052 RESID 203 (K): CA 55.636 55.636 56.861 -1.225 RESID 203 (K): H 8.350 8.350 8.316 0.034 RESID 204 (S): N 117.895 117.895 119.806 -1.911 RESID 204 (S): CA 57.849 57.849 58.146 -0.297 RESID 204 (S): H 8.375 8.375 8.538 -0.163 RESID 205 (E): N 123.136 123.136 121.275 1.861 RESID 205 (E): CA 56.237 56.237 56.232 0.005 RESID 205 (E): H 8.516 8.516 8.108 0.408 RESID 206 (G): N 109.546 109.546 109.308 0.238 RESID 206 (G): CA 44.867 44.867 45.315 -0.448 RESID 206 (G): H 8.378 8.378 8.011 0.367 RESID 207 (K): N 120.795 120.795 119.959 0.836 RESID 207 (K): CA 55.675 55.675 55.056 0.619 RESID 207 (K): H 8.120 8.120 7.836 0.284 RESID 208 (R): N 122.719 122.719 120.798 1.921 RESID 208 (R): CA 55.610 55.610 56.772 -1.162 RESID 208 (R): H 8.403 8.403 8.440 -0.037 RESID 209 (K): N 122.771 122.771 120.502 2.269 RESID 209 (K): CA 56.294 56.294 55.675 0.619 RESID 209 (K): H 8.344 8.344 8.308 0.036 RESID 210 (G): N 110.488 110.488 109.350 1.138 RESID 210 (G): CA 45.060 45.060 45.227 -0.167 RESID 210 (G): H 8.587 8.587 8.449 0.138 RESID 211 (D): N 120.011 120.011 119.932 0.079 RESID 211 (D): CA 53.933 53.933 54.445 -0.512 RESID 211 (D): H 8.192 8.192 8.248 -0.056 RESID 212 (E): N 120.328 120.328 122.079 -1.751 RESID 212 (E): CA 56.435 56.435 56.933 -0.498 RESID 212 (E): H 8.386 8.386 8.375 0.011 RESID 213 (V): N 119.504 119.504 119.379 0.125 RESID 213 (V): CA 61.539 61.539 62.994 -1.455 RESID 213 (V): H 8.070 8.070 8.293 -0.223 N HA C CA CB H RESID 4 (S): 3.877 ----- ----- -1.204 ----- 0.401 RESID 5 (S): 2.939 ----- ----- 0.119 ----- 0.348 RESID 6 (D): 3.253 ----- ----- -0.589 ----- 0.088 RESID 7 (K): 0.619 ----- ----- -0.966 ----- 0.416 RESID 8 (L): 1.727 ----- ----- 0.185 ----- 0.149 RESID 9 (Y): -5.281 ----- ----- -2.266 ----- -0.713 RESID 10 (R): 0.270 ----- ----- -0.671 ----- -0.537 RESID 11 (V): -1.871 ----- ----- -1.557 ----- 0.101 RESID 12 (E): -4.968 ----- ----- -0.521 ----- 0.021 RESID 13 (Y): -1.900 ----- ----- -0.632 ----- -0.564 RESID 14 (A): -1.775 ----- ----- 0.867 ----- 0.642 RESID 15 (K): -1.797 ----- ----- -0.486 ----- -1.952 RESID 16 (S): 3.784 ----- ----- 0.036 ----- 0.310 RESID 17 (G): 2.287 ----- ----- 0.111 ----- 0.425 RESID 18 (R): -4.668 ----- ----- -0.101 ----- 0.897 RESID 19 (A): 0.965 ----- ----- -0.510 ----- 0.707 RESID 20 (S): -1.264 ----- ----- 0.078 ----- 0.289 RESID 21 (C): 0.065 ----- ----- -1.760 ----- -0.675 RESID 22 (K): -1.017 ----- ----- -1.699 ----- 0.407 RESID 23 (K): 2.088 ----- ----- -0.971 ----- 1.089 RESID 24 (C): 0.101 ----- ----- 0.932 ----- 0.024 RESID 25 (S): 2.144 ----- ----- 0.824 ----- -0.176 RESID 26 (E): -1.871 ----- ----- -1.631 ----- 0.696 RESID 27 (S): 0.541 ----- ----- 0.050 ----- 0.059 RESID 28 (I): 3.048 ----- ----- -0.493 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.654 ----- ----- -0.190 ----- 0.421 RESID 31 (D): -0.004 ----- ----- 1.103 ----- 0.214 RESID 32 (S): 1.062 ----- ----- 0.071 ----- 0.132 RESID 33 (L): -2.434 ----- ----- 0.377 ----- 0.096 RESID 34 (R): 0.117 ----- ----- -0.593 ----- 0.479 RESID 35 (M): -0.747 ----- ----- -1.397 ----- -0.140 RESID 36 (A): 1.386 ----- ----- -0.792 ----- 0.605 RESID 37 (I): -6.285 ----- ----- 0.065 ----- -0.276 RESID 38 (M): -4.447 ----- ----- -4.020 ----- -0.184 RESID 39 (V): 1.715 ----- ----- 0.247 ----- 0.391 RESID 40 (Q): -1.276 ----- ----- -0.795 ----- -0.228 RESID 42 (P): ----- ----- ----- -1.890 ----- ----- RESID 43 (M): -0.210 ----- ----- -0.331 ----- 0.357 RESID 44 (F): 1.427 ----- ----- -0.880 ----- -0.017 RESID 45 (D): -4.139 ----- ----- -2.607 ----- -0.241 RESID 46 (G): -0.154 ----- ----- -0.491 ----- -0.573 RESID 47 (K): -4.959 ----- ----- -1.246 ----- -0.308 RESID 48 (V): -8.080 ----- ----- -2.457 ----- 0.181 RESID 49 (P): ----- ----- ----- 0.197 ----- ----- RESID 50 (H): 1.229 ----- ----- -1.238 ----- 1.064 RESID 51 (W): -2.972 ----- ----- 0.303 ----- 0.574 RESID 52 (Y): -1.518 ----- ----- -1.321 ----- 0.108 RESID 53 (H): -1.934 ----- ----- 1.450 ----- 0.421 RESID 54 (F): -1.274 ----- ----- 0.980 ----- 0.207 RESID 55 (S): -5.986 ----- ----- -0.463 ----- 0.521 RESID 56 (C): -1.839 ----- ----- 0.531 ----- -1.286 RESID 57 (F): -3.847 ----- ----- -0.465 ----- -0.106 RESID 58 (W): 0.804 ----- ----- -1.506 ----- -0.961 RESID 59 (K): -1.064 ----- ----- -1.151 ----- 0.022 RESID 60 (V): -3.551 ----- ----- -0.404 ----- -0.290 RESID 61 (G): -1.089 ----- ----- 0.776 ----- -0.056 RESID 62 (H): -2.056 ----- ----- -0.475 ----- 0.149 RESID 63 (S): -0.457 ----- ----- -0.091 ----- -0.217 RESID 64 (I): 2.950 ----- ----- -0.574 ----- -0.047 RESID 65 (R): -0.334 ----- ----- -0.581 ----- 0.135 RESID 66 (H): -0.873 ----- ----- -0.757 ----- 1.004 RESID 67 (P): ----- ----- ----- -0.093 ----- ----- RESID 68 (D): -5.527 ----- ----- -1.503 ----- 0.221 RESID 69 (V): 1.379 ----- ----- -1.354 ----- -0.028 RESID 70 (E): -2.586 ----- ----- -0.079 ----- 0.021 RESID 71 (V): -1.848 ----- ----- -0.799 ----- -0.095 RESID 72 (D): 2.790 ----- ----- 0.501 ----- 0.070 RESID 73 (G): -0.553 ----- ----- -1.222 ----- -0.081 RESID 74 (F): -0.614 ----- ----- 0.485 ----- -0.051 RESID 75 (S): -3.523 ----- ----- -0.484 ----- -0.154 RESID 76 (E): -1.133 ----- ----- -0.303 ----- -0.126 RESID 77 (L): -1.698 ----- ----- -0.934 ----- -0.229 RESID 78 (R): -0.741 ----- ----- 0.357 ----- 0.188 RESID 79 (W): -0.159 ----- ----- 0.766 ----- 0.048 RESID 80 (D): -0.344 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.964 ----- ----- -0.319 ----- -0.488 RESID 82 (Q): 2.141 ----- ----- 0.445 ----- 0.367 RESID 83 (Q): -3.915 ----- ----- -0.760 ----- -0.226 RESID 84 (K): -1.378 ----- ----- -0.719 ----- -0.548 RESID 85 (V): 2.058 ----- ----- -0.601 ----- 0.288 RESID 86 (K): -2.243 ----- ----- 0.065 ----- 0.251 RESID 87 (K): -1.481 ----- ----- -1.169 ----- 0.347 RESID 88 (T): -0.814 ----- ----- -0.277 ----- -0.390 RESID 89 (A): -0.032 ----- ----- -0.562 ----- 0.012 RESID 90 (E): -1.517 ----- ----- -0.873 ----- 0.300 RESID 91 (A): -0.088 ----- ----- -1.057 ----- -0.450 RESID 92 (G): -1.010 ----- ----- -0.047 ----- -0.031 RESID 93 (G): -1.385 ----- ----- -1.035 ----- -0.398 RESID 94 (V): -3.828 ----- ----- 0.307 ----- -0.239 RESID 95 (T): -1.927 ----- ----- 0.026 ----- -0.462 RESID 96 (G): 0.483 ----- ----- -0.491 ----- 0.678 RESID 97 (K): 1.886 ----- ----- 0.253 ----- -0.141 RESID 98 (G): -0.014 ----- ----- 0.536 ----- 0.362 RESID 99 (Q): 0.556 ----- ----- -0.246 ----- -0.124 RESID 100 (D): 0.275 ----- ----- -1.505 ----- 0.026 RESID 101 (G): 1.591 ----- ----- 0.155 ----- -0.199 RESID 102 (I): -0.119 ----- ----- -0.670 ----- 0.146 RESID 103 (G): 2.507 ----- ----- 0.138 ----- -0.371 RESID 104 (S): 1.166 ----- ----- 0.446 ----- 0.205 RESID 105 (K): -1.802 ----- ----- -0.149 ----- -0.184 RESID 106 (A): 0.158 ----- ----- 0.307 ----- 0.157 RESID 107 (E): -1.496 ----- ----- 0.415 ----- 0.209 RESID 108 (K): 3.271 ----- ----- -0.614 ----- 0.097 RESID 109 (T): 2.573 ----- ----- 1.748 ----- 0.322 RESID 110 (L): 0.410 ----- ----- -1.164 ----- 0.389 RESID 111 (G): -1.344 ----- ----- 0.305 ----- -0.095 RESID 112 (D): -3.510 ----- ----- -0.582 ----- 0.474 RESID 113 (F): -2.554 ----- ----- -0.019 ----- -0.313 RESID 114 (A): -0.958 ----- ----- 0.133 ----- -0.445 RESID 115 (A): -4.050 ----- ----- -0.554 ----- 0.072 RESID 116 (E): -6.252 ----- ----- -0.594 ----- 0.345 RESID 117 (Y): -2.838 ----- ----- -0.350 ----- -0.510 RESID 118 (A): -1.748 ----- ----- 0.582 ----- 0.593 RESID 119 (K): -2.288 ----- ----- -0.509 ----- -1.990 RESID 120 (S): 3.877 ----- ----- -0.288 ----- 0.165 RESID 122 (R): -4.603 ----- ----- 0.155 ----- 1.112 RESID 123 (S): 3.767 ----- ----- -0.299 ----- 1.755 RESID 124 (T): 3.656 ----- ----- -0.156 ----- 0.788 RESID 125 (C): -0.077 ----- ----- -1.400 ----- -0.230 RESID 126 (K): 0.770 ----- ----- -1.359 ----- 0.519 RESID 127 (G): 4.129 ----- ----- -0.487 ----- 1.491 RESID 128 (C): 2.055 ----- ----- 0.771 ----- 0.410 RESID 129 (M): -0.140 ----- ----- -0.112 ----- -0.078 RESID 130 (E): -0.920 ----- ----- -1.169 ----- 0.824 RESID 131 (K): -3.277 ----- ----- -0.871 ----- 0.010 RESID 132 (I): -2.458 ----- ----- -0.530 ----- 0.148 RESID 133 (E): 1.737 ----- ----- 1.073 ----- 0.156 RESID 134 (K): -1.233 ----- ----- -0.129 ----- -0.327 RESID 135 (G): -1.343 ----- ----- -0.014 ----- 0.011 RESID 136 (Q): -2.682 ----- ----- -1.714 ----- -0.194 RESID 137 (V): -0.445 ----- ----- 0.488 ----- 0.125 RESID 138 (R): -3.102 ----- ----- -0.994 ----- 0.373 RESID 139 (L): -0.153 ----- ----- -0.728 ----- 0.177 RESID 140 (S): 3.115 ----- ----- -2.721 ----- 0.528 RESID 141 (K): -5.767 ----- ----- 0.365 ----- -0.334 RESID 142 (K): 0.891 ----- ----- -2.948 ----- -0.216 RESID 143 (M): -4.140 ----- ----- 0.056 ----- 0.144 RESID 144 (V): -1.075 ----- ----- 0.423 ----- -0.376 RESID 145 (D): 6.019 ----- ----- -0.816 ----- 1.300 RESID 146 (P): ----- -0.077 ----- -0.295 ----- ----- RESID 147 (E): -2.360 ----- ----- -1.025 ----- 0.078 RESID 148 (K): -0.984 ----- ----- 0.017 ----- -0.310 RESID 149 (P): ----- -0.125 ----- 0.520 ----- ----- RESID 150 (Q): 3.142 ----- ----- -0.544 ----- 0.988 RESID 151 (L): -0.604 ----- ----- -1.494 ----- -0.306 RESID 152 (G): -0.921 ----- ----- -0.421 ----- 0.002 RESID 153 (M): -0.862 ----- ----- -0.648 ----- -0.029 RESID 154 (I): -4.099 ----- ----- -0.356 ----- -0.422 RESID 155 (D): -9.486 ----- ----- 1.266 ----- -0.631 RESID 156 (R): -0.703 ----- ----- -0.351 ----- -0.364 RESID 157 (W): -3.540 ----- ----- 0.313 ----- 0.272 RESID 158 (Y): 0.035 ----- ----- -1.475 ----- 0.655 RESID 159 (H): -0.822 ----- ----- 1.893 ----- 1.260 RESID 160 (P): ----- -0.097 ----- 1.415 ----- ----- RESID 161 (G): -5.458 ----- ----- -0.620 ----- 0.594 RESID 162 (C): 0.584 ----- ----- -0.127 ----- -1.030 RESID 163 (F): 2.818 ----- ----- -0.926 ----- 0.024 RESID 164 (V): -3.720 ----- ----- 0.081 ----- -0.119 RESID 165 (K): -1.243 ----- ----- -0.581 ----- -0.448 RESID 166 (N): -0.065 ----- ----- -0.048 ----- -0.241 RESID 167 (R): -0.924 ----- ----- 0.380 ----- -0.381 RESID 168 (E): -1.004 ----- ----- -0.392 ----- -0.123 RESID 169 (E): 2.140 ----- ----- 0.284 ----- -0.057 RESID 170 (L): -1.086 ----- ----- -0.127 ----- -0.157 RESID 171 (G): -0.823 ----- ----- -0.544 ----- -0.151 RESID 172 (F): 2.450 ----- ----- 1.705 ----- -0.033 RESID 173 (R): 1.530 ----- ----- -0.851 ----- -1.680 RESID 174 (P): ----- -0.329 ----- -0.083 ----- ----- RESID 175 (E): -4.395 ----- ----- -0.034 ----- 0.493 RESID 176 (Y): 2.883 ----- ----- -5.788 ----- 0.434 RESID 177 (S): -4.320 ----- ----- -0.638 ----- -1.508 RESID 178 (A): -2.440 ----- ----- -1.400 ----- -0.092 RESID 179 (S): -4.708 ----- ----- -0.879 ----- -0.767 RESID 180 (Q): -0.941 ----- ----- 0.185 ----- 0.335 RESID 181 (L): -1.976 ----- ----- -0.124 ----- 0.155 RESID 182 (K): 3.410 ----- ----- 0.591 ----- 0.364 RESID 183 (G): -1.002 ----- ----- -0.489 ----- 0.220 RESID 184 (F): -0.479 ----- ----- -0.376 ----- -0.020 RESID 185 (S): -6.885 ----- ----- -0.833 ----- -0.446 RESID 186 (L): -1.144 ----- ----- 0.264 ----- 0.014 RESID 187 (L): -1.294 ----- ----- 0.368 ----- -0.150 RESID 188 (A): -1.815 ----- ----- -0.401 ----- 0.350 RESID 189 (T): 1.153 ----- ----- -0.288 ----- 0.314 RESID 190 (E): -1.760 ----- ----- -0.367 ----- 0.854 RESID 191 (D): -0.687 ----- ----- -0.302 ----- -0.635 RESID 192 (K): 0.825 ----- ----- 0.375 ----- 0.341 RESID 193 (E): -3.887 ----- ----- -0.862 ----- 0.075 RESID 194 (A): -0.706 ----- ----- -0.316 ----- -0.071 RESID 195 (L): -0.829 ----- ----- -0.583 ----- 0.360 RESID 196 (K): -0.348 ----- ----- -0.154 ----- 0.259 RESID 197 (K): -2.113 ----- ----- -0.981 ----- -0.610 RESID 198 (Q): -0.063 ----- ----- 0.197 ----- -0.280 RESID 199 (L): -4.614 ----- ----- -0.708 ----- -0.259 RESID 200 (P): ----- ----- ----- -1.050 ----- ----- RESID 201 (G): 1.192 ----- ----- -2.179 ----- -0.137 RESID 202 (V): -2.298 ----- ----- -2.030 ----- 0.059 RESID 203 (K): 2.052 ----- ----- -1.225 ----- 0.034 RESID 204 (S): -1.911 ----- ----- -0.297 ----- -0.163 RESID 205 (E): 1.861 ----- ----- 0.005 ----- 0.408 RESID 206 (G): 0.238 ----- ----- -0.448 ----- 0.367 RESID 207 (K): 0.836 ----- ----- 0.619 ----- 0.284 RESID 208 (R): 1.921 ----- ----- -1.162 ----- -0.037 RESID 209 (K): 2.269 ----- ----- 0.619 ----- 0.036 RESID 210 (G): 1.138 ----- ----- -0.167 ----- 0.138 RESID 211 (D): 0.079 ----- ----- -0.512 ----- -0.056 RESID 212 (E): -1.751 ----- ----- -0.498 ----- 0.011 RESID 213 (V): 0.125 ----- ----- -1.455 ----- -0.223 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 199 Average Difference: 0.767 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 4 Average Difference: 0.157 +/- 0.116 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: 1.008 ppm Count: 209 Average Difference: 0.415 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 199 Average Difference: -0.041 +/- 0.514 ppm ############################################################################ For conformer 74: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 55.966 0.083 RESID 4 (S): N 117.200 117.200 115.419 1.781 RESID 4 (S): CA 58.033 58.033 58.747 -0.714 RESID 4 (S): H 8.517 8.517 8.400 0.117 RESID 5 (S): N 117.200 117.200 114.493 2.707 RESID 5 (S): CA 57.862 57.862 58.222 -0.360 RESID 5 (S): H 8.360 8.360 7.816 0.544 RESID 6 (D): N 122.367 122.367 122.966 -0.599 RESID 6 (D): CA 53.834 53.834 53.811 0.023 RESID 6 (D): H 8.319 8.319 8.458 -0.139 RESID 7 (K): N 120.499 120.499 120.841 -0.342 RESID 7 (K): CA 55.812 55.812 56.723 -0.911 RESID 7 (K): H 8.147 8.147 7.755 0.392 RESID 8 (L): N 123.053 123.053 121.803 1.250 RESID 8 (L): CA 55.461 55.461 54.816 0.645 RESID 8 (L): H 8.763 8.763 8.539 0.224 RESID 9 (Y): N 110.539 110.539 115.945 -5.406 RESID 9 (Y): CA 53.925 53.925 56.084 -2.159 RESID 9 (Y): H 6.704 6.704 7.453 -0.749 RESID 10 (R): N 120.781 120.781 120.520 0.261 RESID 10 (R): CA 54.084 54.084 54.773 -0.689 RESID 10 (R): H 8.290 8.290 8.839 -0.549 RESID 11 (V): N 122.794 122.794 124.668 -1.874 RESID 11 (V): CA 58.094 58.094 59.653 -1.559 RESID 11 (V): H 8.878 8.878 8.781 0.097 RESID 12 (E): N 119.267 119.267 124.222 -4.955 RESID 12 (E): CA 54.241 54.241 54.765 -0.524 RESID 12 (E): H 8.395 8.395 8.377 0.018 RESID 13 (Y): N 118.383 118.383 120.277 -1.894 RESID 13 (Y): CA 56.812 56.812 57.448 -0.636 RESID 13 (Y): H 7.798 7.798 8.360 -0.562 RESID 14 (A): N 125.582 125.582 127.356 -1.774 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.793 0.640 RESID 15 (K): N 121.794 121.794 123.590 -1.796 RESID 15 (K): CA 58.186 58.186 58.669 -0.483 RESID 15 (K): H 6.651 6.651 8.604 -1.953 RESID 16 (S): N 112.794 112.794 109.006 3.788 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.684 2.294 RESID 17 (G): CA 45.130 45.130 45.016 0.114 RESID 17 (G): H 9.094 9.094 8.667 0.427 RESID 18 (R): N 115.194 115.194 119.917 -4.723 RESID 18 (R): CA 56.180 56.180 56.193 -0.013 RESID 18 (R): H 8.473 8.473 7.552 0.921 RESID 19 (A): N 123.894 123.894 123.442 0.452 RESID 19 (A): CA 51.704 51.704 52.570 -0.866 RESID 19 (A): H 8.773 8.773 8.097 0.676 RESID 20 (S): N 116.692 116.692 118.594 -1.902 RESID 20 (S): CA 56.681 56.681 56.585 0.096 RESID 20 (S): H 8.589 8.589 8.296 0.293 RESID 21 (C): N 125.273 125.273 125.257 0.016 RESID 21 (C): CA 57.694 57.694 59.470 -1.776 RESID 21 (C): H 8.043 8.043 8.722 -0.679 RESID 22 (K): N 128.187 128.187 129.050 -0.863 RESID 22 (K): CA 55.880 55.880 57.430 -1.550 RESID 22 (K): H 8.556 8.556 8.171 0.385 RESID 23 (K): N 121.212 121.212 119.121 2.091 RESID 23 (K): CA 57.076 57.076 58.040 -0.964 RESID 23 (K): H 8.954 8.954 7.868 1.086 RESID 24 (C): N 116.990 116.990 116.901 0.089 RESID 24 (C): CA 58.788 58.788 57.848 0.940 RESID 24 (C): H 8.159 8.159 8.135 0.024 RESID 25 (S): N 116.069 116.069 113.936 2.133 RESID 25 (S): CA 61.034 61.034 60.211 0.823 RESID 25 (S): H 8.079 8.079 8.256 -0.177 RESID 26 (E): N 120.600 120.600 122.476 -1.876 RESID 26 (E): CA 55.136 55.136 56.770 -1.635 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.788 0.532 RESID 27 (S): CA 58.834 58.834 58.783 0.051 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.540 3.055 RESID 28 (I): CA 58.173 58.173 58.661 -0.488 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.186 0.393 RESID 30 (K): N 125.063 125.063 123.400 1.663 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.288 0.424 RESID 31 (D): N 120.020 120.020 120.018 0.002 RESID 31 (D): CA 57.374 57.374 56.276 1.098 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.669 1.077 RESID 32 (S): CA 58.427 58.427 58.347 0.080 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.535 -2.438 RESID 33 (L): CA 55.794 55.794 55.425 0.369 RESID 33 (L): H 8.808 8.808 8.714 0.094 RESID 34 (R): N 124.588 124.588 124.474 0.114 RESID 34 (R): CA 53.495 53.495 54.087 -0.592 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.359 -0.752 RESID 35 (M): CA 53.003 53.003 54.403 -1.400 RESID 35 (M): H 8.521 8.521 8.663 -0.142 RESID 36 (A): N 123.494 123.494 122.109 1.385 RESID 36 (A): CA 49.299 49.299 50.115 -0.816 RESID 36 (A): H 9.440 9.440 8.844 0.596 RESID 37 (I): N 116.136 116.136 122.756 -6.620 RESID 37 (I): CA 59.805 59.805 59.594 0.211 RESID 37 (I): H 7.849 7.849 8.139 -0.290 RESID 38 (M): N 125.094 125.094 129.569 -4.475 RESID 38 (M): CA 52.292 52.292 56.938 -4.646 RESID 38 (M): H 8.242 8.242 8.501 -0.259 RESID 39 (V): N 121.400 121.400 120.352 1.048 RESID 39 (V): CA 59.383 59.383 61.286 -1.903 RESID 39 (V): H 8.523 8.523 7.551 0.972 RESID 40 (Q): N 123.935 123.935 125.749 -1.814 RESID 40 (Q): CA 55.578 55.578 55.821 -0.243 RESID 40 (Q): H 8.402 8.402 8.697 -0.295 RESID 42 (P): CA 62.881 62.881 64.717 -1.836 RESID 43 (M): N 116.094 116.094 116.097 -0.003 RESID 43 (M): CA 55.596 55.596 56.097 -0.501 RESID 43 (M): H 8.014 8.014 7.782 0.232 RESID 44 (F): N 115.285 115.285 113.800 1.485 RESID 44 (F): CA 54.826 54.826 55.841 -1.015 RESID 44 (F): H 7.038 7.038 7.014 0.024 RESID 45 (D): N 118.794 118.794 122.917 -4.123 RESID 45 (D): CA 53.162 53.162 55.391 -2.229 RESID 45 (D): H 8.373 8.373 8.593 -0.220 RESID 46 (G): N 110.990 110.990 111.254 -0.264 RESID 46 (G): CA 44.234 44.234 44.864 -0.630 RESID 46 (G): H 7.382 7.382 8.135 -0.753 RESID 47 (K): N 116.894 116.894 121.097 -4.203 RESID 47 (K): CA 54.030 54.030 54.879 -0.849 RESID 47 (K): H 8.049 8.049 8.264 -0.215 RESID 48 (V): N 116.436 116.436 124.183 -7.747 RESID 48 (V): CA 56.703 56.703 59.025 -2.322 RESID 48 (V): H 8.920 8.920 8.678 0.242 RESID 49 (P): CA 61.596 61.596 61.428 0.168 RESID 50 (H): N 124.294 124.294 123.107 1.187 RESID 50 (H): CA 53.907 53.907 55.125 -1.218 RESID 50 (H): H 8.678 8.678 7.629 1.049 RESID 51 (W): N 121.479 121.479 124.426 -2.947 RESID 51 (W): CA 57.129 57.129 56.812 0.317 RESID 51 (W): H 8.756 8.756 8.177 0.579 RESID 52 (Y): N 114.163 114.163 115.634 -1.471 RESID 52 (Y): CA 56.066 56.066 57.394 -1.328 RESID 52 (Y): H 9.313 9.313 9.208 0.105 RESID 53 (H): N 118.763 118.763 120.692 -1.929 RESID 53 (H): CA 59.604 59.604 58.168 1.436 RESID 53 (H): H 8.838 8.838 8.413 0.425 RESID 54 (F): N 123.038 123.038 124.327 -1.289 RESID 54 (F): CA 63.458 63.458 62.486 0.972 RESID 54 (F): H 8.501 8.501 8.294 0.207 RESID 55 (S): N 108.978 108.978 114.945 -5.967 RESID 55 (S): CA 61.219 61.219 61.676 -0.457 RESID 55 (S): H 9.170 9.170 8.649 0.521 RESID 56 (C): N 119.739 119.739 121.568 -1.829 RESID 56 (C): CA 62.790 62.790 62.264 0.526 RESID 56 (C): H 7.016 7.016 8.301 -1.285 RESID 57 (F): N 117.761 117.761 121.641 -3.880 RESID 57 (F): CA 60.929 60.929 61.616 -0.687 RESID 57 (F): H 8.017 8.017 8.129 -0.112 RESID 58 (W): N 114.702 114.702 113.966 0.736 RESID 58 (W): CA 56.453 56.453 57.828 -1.375 RESID 58 (W): H 6.496 6.496 7.511 -1.015 RESID 59 (K): N 117.393 117.393 118.525 -1.132 RESID 59 (K): CA 56.514 56.514 57.758 -1.244 RESID 59 (K): H 7.539 7.539 7.622 -0.083 RESID 60 (V): N 114.682 114.682 117.592 -2.910 RESID 60 (V): CA 62.105 62.105 62.416 -0.311 RESID 60 (V): H 7.072 7.072 7.295 -0.223 RESID 61 (G): N 105.827 105.827 106.373 -0.546 RESID 61 (G): CA 45.394 45.394 44.684 0.710 RESID 61 (G): H 7.428 7.428 7.326 0.102 RESID 62 (H): N 119.294 119.294 120.998 -1.704 RESID 62 (H): CA 55.540 55.540 56.035 -0.495 RESID 62 (H): H 7.560 7.560 7.227 0.333 RESID 63 (S): N 116.800 116.800 118.489 -1.689 RESID 63 (S): CA 57.052 57.052 57.767 -0.715 RESID 63 (S): H 8.374 8.374 8.592 -0.218 RESID 64 (I): N 125.724 125.724 121.944 3.780 RESID 64 (I): CA 60.192 60.192 60.610 -0.418 RESID 64 (I): H 8.765 8.765 8.769 -0.004 RESID 65 (R): N 126.352 126.352 127.162 -0.810 RESID 65 (R): CA 56.787 56.787 57.045 -0.258 RESID 65 (R): H 8.989 8.989 8.807 0.182 RESID 66 (H): N 115.852 115.852 116.992 -1.140 RESID 66 (H): CA 51.801 51.801 52.693 -0.892 RESID 66 (H): H 8.828 8.828 7.861 0.967 RESID 67 (P): CA 65.218 65.218 65.306 -0.088 RESID 68 (D): N 110.757 110.757 116.369 -5.612 RESID 68 (D): CA 54.924 54.924 56.332 -1.408 RESID 68 (D): H 8.534 8.534 8.359 0.175 RESID 69 (V): N 114.622 114.622 113.403 1.219 RESID 69 (V): CA 62.228 62.228 63.248 -1.020 RESID 69 (V): H 7.165 7.165 7.211 -0.046 RESID 70 (E): N 115.759 115.759 118.412 -2.653 RESID 70 (E): CA 57.436 57.436 57.501 -0.065 RESID 70 (E): H 7.841 7.841 7.823 0.018 RESID 71 (V): N 117.015 117.015 118.903 -1.888 RESID 71 (V): CA 60.245 60.245 61.056 -0.811 RESID 71 (V): H 7.807 7.807 7.907 -0.100 RESID 72 (D): N 131.432 131.432 128.649 2.783 RESID 72 (D): CA 55.707 55.707 55.196 0.511 RESID 72 (D): H 9.015 9.015 8.951 0.064 RESID 73 (G): N 112.946 112.946 113.497 -0.551 RESID 73 (G): CA 44.920 44.920 46.145 -1.224 RESID 73 (G): H 8.675 8.675 8.761 -0.087 RESID 74 (F): N 122.533 122.533 123.142 -0.609 RESID 74 (F): CA 62.193 62.193 61.715 0.478 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.694 -3.540 RESID 75 (S): CA 60.174 60.174 60.659 -0.485 RESID 75 (S): H 8.686 8.686 8.844 -0.158 RESID 76 (E): N 118.000 118.000 119.134 -1.134 RESID 76 (E): CA 55.987 55.987 56.302 -0.315 RESID 76 (E): H 7.404 7.404 7.533 -0.129 RESID 77 (L): N 118.235 118.235 119.924 -1.689 RESID 77 (L): CA 53.829 53.829 54.766 -0.937 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.747 -0.741 RESID 78 (R): CA 57.014 57.014 56.656 0.358 RESID 78 (R): H 8.618 8.618 8.416 0.202 RESID 79 (W): N 124.564 124.564 124.712 -0.148 RESID 79 (W): CA 61.693 61.693 60.923 0.770 RESID 79 (W): H 9.117 9.117 9.068 0.049 RESID 80 (D): N 115.485 115.485 115.837 -0.352 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.685 -0.960 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.134 2.142 RESID 82 (Q): CA 59.376 59.376 58.932 0.444 RESID 82 (Q): H 8.113 8.113 7.744 0.369 RESID 83 (Q): N 114.743 114.743 118.643 -3.900 RESID 83 (Q): CA 57.550 57.550 58.095 -0.545 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.435 -1.383 RESID 84 (K): CA 59.337 59.337 60.059 -0.722 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 118.997 2.056 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.175 0.285 RESID 86 (K): N 118.221 118.221 120.475 -2.254 RESID 86 (K): CA 60.312 60.312 60.242 0.070 RESID 86 (K): H 8.280 8.280 8.031 0.249 RESID 87 (K): N 117.522 117.522 119.028 -1.506 RESID 87 (K): CA 58.507 58.507 59.652 -1.145 RESID 87 (K): H 8.643 8.643 8.298 0.345 RESID 88 (T): N 116.017 116.017 116.464 -0.447 RESID 88 (T): CA 66.081 66.081 66.103 -0.022 RESID 88 (T): H 7.837 7.837 8.157 -0.320 RESID 89 (A): N 123.210 123.210 122.666 0.544 RESID 89 (A): CA 54.197 54.197 54.549 -0.352 RESID 89 (A): H 7.830 7.830 7.681 0.149 RESID 90 (E): N 116.765 116.765 119.697 -2.932 RESID 90 (E): CA 57.866 57.866 58.212 -0.346 RESID 90 (E): H 7.712 7.712 7.502 0.210 RESID 91 (A): N 120.568 120.568 120.894 -0.326 RESID 91 (A): CA 52.512 52.512 52.736 -0.224 RESID 91 (A): H 7.473 7.473 7.768 -0.295 RESID 92 (G): N 106.372 106.372 104.874 1.498 RESID 92 (G): CA 45.200 45.200 45.571 -0.371 RESID 92 (G): H 7.896 7.896 8.716 -0.820 RESID 93 (G): N 106.355 106.355 105.762 0.593 RESID 93 (G): CA 44.404 44.404 44.522 -0.118 RESID 93 (G): H 7.772 7.772 8.047 -0.275 RESID 94 (V): N 118.147 118.147 118.699 -0.552 RESID 94 (V): CA 61.921 61.921 61.091 0.830 RESID 94 (V): H 7.838 7.838 7.418 0.420 RESID 95 (T): N 116.905 116.905 121.383 -4.478 RESID 95 (T): CA 61.544 61.544 62.074 -0.530 RESID 95 (T): H 8.147 8.147 8.463 -0.316 RESID 96 (G): N 110.815 110.815 110.632 0.183 RESID 96 (G): CA 44.858 44.858 45.442 -0.584 RESID 96 (G): H 8.318 8.318 8.109 0.209 RESID 97 (K): N 120.781 120.781 121.649 -0.868 RESID 97 (K): CA 55.966 55.966 55.926 0.040 RESID 97 (K): H 8.245 8.245 8.449 -0.204 RESID 98 (G): N 109.911 109.911 107.872 2.039 RESID 98 (G): CA 45.016 45.016 44.686 0.330 RESID 98 (G): H 8.485 8.485 7.877 0.608 RESID 99 (Q): N 119.745 119.745 118.575 1.170 RESID 99 (Q): CA 55.478 55.478 56.635 -1.157 RESID 99 (Q): H 8.291 8.291 8.274 0.017 RESID 100 (D): N 120.767 120.767 118.174 2.593 RESID 100 (D): CA 54.258 54.258 53.756 0.502 RESID 100 (D): H 8.372 8.372 8.144 0.228 RESID 101 (G): N 108.642 108.642 107.763 0.879 RESID 101 (G): CA 45.087 45.087 44.668 0.419 RESID 101 (G): H 8.273 8.273 8.335 -0.062 RESID 102 (I): N 119.653 119.653 119.749 -0.096 RESID 102 (I): CA 61.114 61.114 61.350 -0.236 RESID 102 (I): H 7.990 7.990 8.330 -0.340 RESID 103 (G): N 112.288 112.288 114.583 -2.295 RESID 103 (G): CA 44.990 44.990 44.759 0.231 RESID 103 (G): H 8.517 8.517 8.539 -0.022 RESID 104 (S): N 115.552 115.552 117.611 -2.059 RESID 104 (S): CA 58.120 58.120 58.817 -0.697 RESID 104 (S): H 8.163 8.163 8.426 -0.263 RESID 105 (K): N 122.601 122.601 124.290 -1.689 RESID 105 (K): CA 56.058 56.058 56.859 -0.801 RESID 105 (K): H 8.337 8.337 8.272 0.065 RESID 106 (A): N 124.219 124.219 125.006 -0.787 RESID 106 (A): CA 52.213 52.213 52.413 -0.200 RESID 106 (A): H 8.153 8.153 8.639 -0.486 RESID 107 (E): N 119.472 119.472 119.324 0.148 RESID 107 (E): CA 55.794 55.794 55.466 0.328 RESID 107 (E): H 8.239 8.239 8.133 0.106 RESID 108 (K): N 123.677 123.677 121.260 2.417 RESID 108 (K): CA 56.383 56.383 56.515 -0.132 RESID 108 (K): H 8.605 8.605 8.400 0.205 RESID 109 (T): N 115.958 115.958 117.286 -1.328 RESID 109 (T): CA 62.041 62.041 61.436 0.605 RESID 109 (T): H 8.021 8.021 8.190 -0.169 RESID 110 (L): N 127.056 127.056 127.477 -0.421 RESID 110 (L): CA 54.258 54.258 55.074 -0.816 RESID 110 (L): H 8.920 8.920 8.224 0.696 RESID 111 (G): N 106.863 106.863 108.140 -1.277 RESID 111 (G): CA 45.622 45.622 45.071 0.552 RESID 111 (G): H 8.418 8.418 8.629 -0.211 RESID 112 (D): N 115.365 115.365 118.821 -3.456 RESID 112 (D): CA 53.565 53.565 54.179 -0.614 RESID 112 (D): H 8.680 8.680 8.221 0.459 RESID 113 (F): N 115.749 115.749 118.244 -2.495 RESID 113 (F): CA 56.112 56.112 56.332 -0.220 RESID 113 (F): H 7.232 7.232 7.608 -0.376 RESID 114 (A): N 123.603 123.603 124.532 -0.929 RESID 114 (A): CA 50.537 50.537 50.387 0.150 RESID 114 (A): H 8.392 8.392 8.797 -0.405 RESID 115 (A): N 118.473 118.473 122.508 -4.035 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.537 0.079 RESID 116 (E): N 114.847 114.847 121.072 -6.225 RESID 116 (E): CA 54.311 54.311 54.913 -0.602 RESID 116 (E): H 8.695 8.695 8.349 0.346 RESID 117 (Y): N 117.299 117.299 120.127 -2.828 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.342 -1.756 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.699 0.591 RESID 119 (K): N 121.852 121.852 124.135 -2.283 RESID 119 (K): CA 58.120 58.120 58.620 -0.500 RESID 119 (K): H 6.659 6.659 8.650 -1.991 RESID 120 (S): N 112.350 112.350 108.471 3.879 RESID 120 (S): CA 56.997 56.997 57.280 -0.283 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.585 -4.591 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.216 3.778 RESID 123 (S): CA 57.611 57.611 57.905 -0.294 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.741 3.653 RESID 124 (T): CA 61.652 61.652 61.808 -0.156 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.586 -0.084 RESID 125 (C): CA 57.197 57.197 58.593 -1.396 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.610 0.784 RESID 126 (K): CA 55.136 55.136 56.481 -1.345 RESID 126 (K): H 8.638 8.638 8.008 0.630 RESID 127 (G): N 111.594 111.594 107.452 4.142 RESID 127 (G): CA 45.534 45.534 46.019 -0.485 RESID 127 (G): H 9.154 9.154 7.668 1.486 RESID 128 (C): N 119.591 119.591 117.534 2.057 RESID 128 (C): CA 58.163 58.163 57.390 0.773 RESID 128 (C): H 8.103 8.103 7.693 0.410 RESID 129 (M): N 117.296 117.296 117.442 -0.146 RESID 129 (M): CA 56.505 56.505 56.606 -0.101 RESID 129 (M): H 8.163 8.163 8.241 -0.078 RESID 130 (E): N 119.063 119.063 119.980 -0.917 RESID 130 (E): CA 54.534 54.534 55.702 -1.168 RESID 130 (E): H 8.310 8.310 7.485 0.825 RESID 131 (K): N 119.472 119.472 122.747 -3.275 RESID 131 (K): CA 56.014 56.014 56.887 -0.873 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.667 -2.426 RESID 132 (I): CA 60.376 60.376 60.901 -0.525 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.180 1.750 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.563 0.158 RESID 134 (K): N 122.211 122.211 123.444 -1.233 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.795 -0.016 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.878 -2.679 RESID 136 (Q): CA 54.504 54.504 56.220 -1.716 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.079 -0.443 RESID 137 (V): CA 64.089 64.089 63.601 0.488 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.582 -3.112 RESID 138 (R): CA 53.214 53.214 54.200 -0.987 RESID 138 (R): H 8.923 8.923 8.550 0.373 RESID 139 (L): N 121.615 121.615 121.769 -0.154 RESID 139 (L): CA 52.424 52.424 53.143 -0.719 RESID 139 (L): H 9.080 9.080 8.901 0.179 RESID 140 (S): N 115.766 115.766 112.637 3.129 RESID 140 (S): CA 54.504 54.504 57.200 -2.696 RESID 140 (S): H 9.278 9.278 8.730 0.548 RESID 141 (K): N 118.714 118.714 124.513 -5.799 RESID 141 (K): CA 54.680 54.680 54.235 0.445 RESID 141 (K): H 7.840 7.840 8.131 -0.291 RESID 142 (K): N 126.494 126.494 125.206 1.288 RESID 142 (K): CA 54.522 54.522 56.987 -2.465 RESID 142 (K): H 8.063 8.063 8.303 -0.240 RESID 143 (M): N 119.894 119.894 119.496 0.398 RESID 143 (M): CA 54.675 54.675 54.752 -0.077 RESID 143 (M): H 8.804 8.804 8.606 0.198 RESID 144 (V): N 122.028 122.028 122.165 -0.137 RESID 144 (V): CA 61.645 61.645 61.270 0.375 RESID 144 (V): H 8.193 8.193 8.593 -0.400 RESID 145 (D): N 131.694 131.694 127.735 3.959 RESID 145 (D): CA 50.326 50.326 51.495 -1.169 RESID 145 (D): H 9.811 9.811 8.648 1.163 RESID 146 (P): HA 4.108 4.108 4.223 -0.115 RESID 146 (P): CA 64.107 64.107 63.951 0.156 RESID 147 (E): N 115.294 115.294 118.107 -2.813 RESID 147 (E): CA 56.541 56.541 56.815 -0.274 RESID 147 (E): H 8.320 8.320 8.504 -0.184 RESID 148 (K): N 117.929 117.929 119.364 -1.435 RESID 148 (K): CA 53.097 53.097 53.537 -0.440 RESID 148 (K): H 7.660 7.660 7.325 0.335 RESID 149 (P): HA 4.233 4.233 4.320 -0.087 RESID 149 (P): CA 64.886 64.886 64.534 0.352 RESID 150 (Q): N 119.531 119.531 115.380 4.151 RESID 150 (Q): CA 56.883 56.883 57.445 -0.562 RESID 150 (Q): H 9.378 9.378 8.357 1.021 RESID 151 (L): N 117.441 117.441 117.745 -0.304 RESID 151 (L): CA 54.333 54.333 55.764 -1.431 RESID 151 (L): H 7.142 7.142 7.373 -0.231 RESID 152 (G): N 103.991 103.991 104.902 -0.911 RESID 152 (G): CA 44.272 44.272 44.621 -0.349 RESID 152 (G): H 7.441 7.441 7.423 0.018 RESID 153 (M): N 120.094 120.094 120.950 -0.856 RESID 153 (M): CA 55.456 55.456 56.052 -0.596 RESID 153 (M): H 8.224 8.224 8.305 -0.081 RESID 154 (I): N 121.419 121.419 124.946 -3.527 RESID 154 (I): CA 58.867 58.867 59.206 -0.339 RESID 154 (I): H 8.168 8.168 8.798 -0.630 RESID 155 (D): N 118.739 118.739 128.127 -9.388 RESID 155 (D): CA 55.803 55.803 54.532 1.272 RESID 155 (D): H 7.966 7.966 8.587 -0.621 RESID 156 (R): N 123.603 123.603 124.299 -0.696 RESID 156 (R): CA 54.689 54.689 55.017 -0.328 RESID 156 (R): H 7.803 7.803 8.150 -0.347 RESID 157 (W): N 122.394 122.394 125.909 -3.515 RESID 157 (W): CA 56.769 56.769 56.441 0.328 RESID 157 (W): H 8.527 8.527 8.243 0.284 RESID 158 (Y): N 114.400 114.400 114.344 0.056 RESID 158 (Y): CA 56.389 56.389 57.863 -1.474 RESID 158 (Y): H 9.752 9.752 9.094 0.658 RESID 159 (H): N 120.603 120.603 121.411 -0.808 RESID 159 (H): CA 57.330 57.330 55.459 1.871 RESID 159 (H): H 9.511 9.511 8.249 1.262 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.714 1.404 RESID 161 (G): N 102.275 102.275 107.732 -5.457 RESID 161 (G): CA 46.543 46.543 47.165 -0.622 RESID 161 (G): H 9.233 9.233 8.641 0.592 RESID 162 (C): N 122.207 122.207 121.631 0.576 RESID 162 (C): CA 62.166 62.166 62.298 -0.133 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.018 2.817 RESID 163 (F): CA 60.820 60.820 61.753 -0.933 RESID 163 (F): H 8.659 8.659 8.641 0.018 RESID 164 (V): N 115.858 115.858 119.596 -3.738 RESID 164 (V): CA 66.673 66.673 66.605 0.068 RESID 164 (V): H 8.235 8.235 8.365 -0.130 RESID 165 (K): N 118.473 118.473 119.702 -1.229 RESID 165 (K): CA 58.727 58.727 59.309 -0.582 RESID 165 (K): H 7.511 7.511 7.966 -0.455 RESID 166 (N): N 115.649 115.649 115.736 -0.087 RESID 166 (N): CA 52.635 52.635 52.675 -0.041 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.094 -0.949 RESID 167 (R): CA 60.481 60.481 60.130 0.350 RESID 167 (R): H 7.119 7.119 7.509 -0.390 RESID 168 (E): N 118.509 118.509 119.522 -1.013 RESID 168 (E): CA 59.103 59.103 59.504 -0.401 RESID 168 (E): H 8.424 8.424 8.557 -0.133 RESID 169 (E): N 122.739 122.739 120.490 2.249 RESID 169 (E): CA 58.892 58.892 58.507 0.385 RESID 169 (E): H 8.395 8.395 8.492 -0.097 RESID 170 (L): N 115.955 115.955 116.073 -0.118 RESID 170 (L): CA 54.925 54.925 54.770 0.155 RESID 170 (L): H 7.761 7.761 7.692 0.069 RESID 171 (G): N 106.618 106.618 106.391 0.227 RESID 171 (G): CA 45.188 45.188 45.516 -0.328 RESID 171 (G): H 7.734 7.734 7.715 0.019 RESID 172 (F): N 123.738 123.738 121.329 2.409 RESID 172 (F): CA 57.734 57.734 56.085 1.649 RESID 172 (F): H 8.125 8.125 8.190 -0.065 RESID 173 (R): N 126.794 126.794 125.240 1.554 RESID 173 (R): CA 55.154 55.154 55.999 -0.845 RESID 173 (R): H 5.925 5.925 7.576 -1.651 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.268 -0.105 RESID 175 (E): N 112.619 112.619 116.994 -4.375 RESID 175 (E): CA 56.944 56.944 57.111 -0.167 RESID 175 (E): H 8.966 8.966 8.625 0.341 RESID 176 (Y): N 122.386 122.386 119.251 3.135 RESID 176 (Y): CA 52.993 52.993 58.800 -5.807 RESID 176 (Y): H 7.514 7.514 7.068 0.446 RESID 177 (S): N 112.252 112.252 116.586 -4.334 RESID 177 (S): CA 55.415 55.415 56.019 -0.604 RESID 177 (S): H 8.126 8.126 9.621 -1.495 RESID 178 (A): N 121.897 121.897 124.347 -2.450 RESID 178 (A): CA 53.959 53.959 55.363 -1.404 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.350 -4.987 RESID 179 (S): CA 58.892 58.892 59.961 -1.069 RESID 179 (S): H 7.450 7.450 8.207 -0.757 RESID 180 (Q): N 118.340 118.340 119.553 -1.213 RESID 180 (Q): CA 55.953 55.953 55.565 0.388 RESID 180 (Q): H 7.598 7.598 7.268 0.330 RESID 181 (L): N 119.508 119.508 121.465 -1.957 RESID 181 (L): CA 55.136 55.136 55.268 -0.132 RESID 181 (L): H 7.652 7.652 7.492 0.160 RESID 182 (K): N 128.519 128.519 125.097 3.422 RESID 182 (K): CA 58.640 58.640 58.048 0.592 RESID 182 (K): H 9.088 9.088 8.733 0.355 RESID 183 (G): N 113.965 113.965 114.958 -0.993 RESID 183 (G): CA 44.902 44.902 45.396 -0.494 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.296 -0.469 RESID 184 (F): CA 61.614 61.614 62.003 -0.389 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.556 -6.903 RESID 185 (S): CA 60.578 60.578 61.415 -0.837 RESID 185 (S): H 8.495 8.495 8.943 -0.448 RESID 186 (L): N 119.838 119.838 120.989 -1.151 RESID 186 (L): CA 54.698 54.698 54.440 0.258 RESID 186 (L): H 7.401 7.401 7.388 0.013 RESID 187 (L): N 118.799 118.799 120.080 -1.281 RESID 187 (L): CA 54.130 54.130 53.757 0.373 RESID 187 (L): H 7.232 7.232 7.382 -0.150 RESID 188 (A): N 122.252 122.252 124.042 -1.790 RESID 188 (A): CA 51.748 51.748 52.142 -0.395 RESID 188 (A): H 8.753 8.753 8.394 0.359 RESID 189 (T): N 118.939 118.939 117.780 1.159 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.997 -0.349 RESID 190 (E): H 9.627 9.627 8.775 0.852 RESID 191 (D): N 118.581 118.581 119.285 -0.704 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.775 0.821 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.687 -3.887 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.144 0.074 RESID 194 (A): N 121.240 121.240 121.946 -0.706 RESID 194 (A): CA 54.811 54.811 55.127 -0.316 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.858 -0.849 RESID 195 (L): CA 57.254 57.254 57.846 -0.592 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.263 -0.344 RESID 196 (K): CA 59.454 59.454 59.612 -0.159 RESID 196 (K): H 8.421 8.421 8.162 0.259 RESID 197 (K): N 115.298 115.298 118.999 -3.701 RESID 197 (K): CA 58.085 58.085 59.017 -0.932 RESID 197 (K): H 7.322 7.322 7.831 -0.509 RESID 198 (Q): N 115.826 115.826 117.165 -1.339 RESID 198 (Q): CA 57.281 57.281 57.251 0.030 RESID 198 (Q): H 7.315 7.315 7.693 -0.378 RESID 199 (L): N 117.828 117.828 122.463 -4.635 RESID 199 (L): CA 51.380 51.380 52.104 -0.724 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 63.329 0.198 RESID 201 (G): N 108.409 108.409 106.791 1.618 RESID 201 (G): CA 44.297 44.297 44.823 -0.526 RESID 201 (G): H 8.370 8.370 8.057 0.313 RESID 202 (V): N 120.044 120.044 115.808 4.236 RESID 202 (V): CA 61.298 61.298 60.906 0.392 RESID 202 (V): H 8.050 8.050 7.749 0.301 RESID 203 (K): N 124.891 124.891 119.672 5.219 RESID 203 (K): CA 55.636 55.636 58.098 -2.462 RESID 203 (K): H 8.350 8.350 8.030 0.320 RESID 204 (S): N 117.895 117.895 114.009 3.886 RESID 204 (S): CA 57.849 57.849 57.518 0.331 RESID 204 (S): H 8.375 8.375 7.406 0.969 RESID 205 (E): N 123.136 123.136 119.967 3.169 RESID 205 (E): CA 56.237 56.237 57.305 -1.068 RESID 205 (E): H 8.516 8.516 8.571 -0.055 RESID 206 (G): N 109.546 109.546 108.687 0.859 RESID 206 (G): CA 44.867 44.867 45.256 -0.389 RESID 206 (G): H 8.378 8.378 8.165 0.213 RESID 207 (K): N 120.795 120.795 121.491 -0.696 RESID 207 (K): CA 55.675 55.675 55.607 0.068 RESID 207 (K): H 8.120 8.120 8.210 -0.090 RESID 208 (R): N 122.719 122.719 119.442 3.277 RESID 208 (R): CA 55.610 55.610 57.462 -1.852 RESID 208 (R): H 8.403 8.403 8.157 0.246 RESID 209 (K): N 122.771 122.771 120.262 2.509 RESID 209 (K): CA 56.294 56.294 55.671 0.623 RESID 209 (K): H 8.344 8.344 8.570 -0.226 RESID 210 (G): N 110.488 110.488 110.507 -0.019 RESID 210 (G): CA 45.060 45.060 44.966 0.094 RESID 210 (G): H 8.587 8.587 8.153 0.434 RESID 211 (D): N 120.011 120.011 123.993 -3.982 RESID 211 (D): CA 53.933 53.933 53.529 0.404 RESID 211 (D): H 8.192 8.192 8.648 -0.456 RESID 212 (E): N 120.328 120.328 123.374 -3.046 RESID 212 (E): CA 56.435 56.435 57.540 -1.105 RESID 212 (E): H 8.386 8.386 8.586 -0.200 RESID 213 (V): N 119.504 119.504 121.219 -1.715 RESID 213 (V): CA 61.539 61.539 61.906 -0.366 RESID 213 (V): H 8.070 8.070 8.034 0.036 N HA C CA CB H RESID 4 (S): 1.781 ----- ----- -0.714 ----- 0.117 RESID 5 (S): 2.707 ----- ----- -0.360 ----- 0.544 RESID 6 (D): -0.599 ----- ----- 0.023 ----- -0.139 RESID 7 (K): -0.342 ----- ----- -0.911 ----- 0.392 RESID 8 (L): 1.250 ----- ----- 0.645 ----- 0.224 RESID 9 (Y): -5.406 ----- ----- -2.159 ----- -0.749 RESID 10 (R): 0.261 ----- ----- -0.689 ----- -0.549 RESID 11 (V): -1.874 ----- ----- -1.559 ----- 0.097 RESID 12 (E): -4.955 ----- ----- -0.524 ----- 0.018 RESID 13 (Y): -1.894 ----- ----- -0.636 ----- -0.562 RESID 14 (A): -1.774 ----- ----- 0.867 ----- 0.640 RESID 15 (K): -1.796 ----- ----- -0.483 ----- -1.953 RESID 16 (S): 3.788 ----- ----- 0.040 ----- 0.310 RESID 17 (G): 2.294 ----- ----- 0.114 ----- 0.427 RESID 18 (R): -4.723 ----- ----- -0.013 ----- 0.921 RESID 19 (A): 0.452 ----- ----- -0.866 ----- 0.676 RESID 20 (S): -1.902 ----- ----- 0.096 ----- 0.293 RESID 21 (C): 0.016 ----- ----- -1.776 ----- -0.679 RESID 22 (K): -0.863 ----- ----- -1.550 ----- 0.385 RESID 23 (K): 2.091 ----- ----- -0.964 ----- 1.086 RESID 24 (C): 0.089 ----- ----- 0.940 ----- 0.024 RESID 25 (S): 2.133 ----- ----- 0.823 ----- -0.177 RESID 26 (E): -1.876 ----- ----- -1.635 ----- 0.695 RESID 27 (S): 0.532 ----- ----- 0.051 ----- 0.060 RESID 28 (I): 3.055 ----- ----- -0.488 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.393 ----- ----- RESID 30 (K): 1.663 ----- ----- -0.186 ----- 0.424 RESID 31 (D): 0.002 ----- ----- 1.098 ----- 0.214 RESID 32 (S): 1.077 ----- ----- 0.080 ----- 0.134 RESID 33 (L): -2.438 ----- ----- 0.369 ----- 0.094 RESID 34 (R): 0.114 ----- ----- -0.592 ----- 0.478 RESID 35 (M): -0.752 ----- ----- -1.400 ----- -0.142 RESID 36 (A): 1.385 ----- ----- -0.816 ----- 0.596 RESID 37 (I): -6.620 ----- ----- 0.211 ----- -0.290 RESID 38 (M): -4.475 ----- ----- -4.646 ----- -0.259 RESID 39 (V): 1.048 ----- ----- -1.903 ----- 0.972 RESID 40 (Q): -1.814 ----- ----- -0.243 ----- -0.295 RESID 42 (P): ----- ----- ----- -1.836 ----- ----- RESID 43 (M): -0.003 ----- ----- -0.501 ----- 0.232 RESID 44 (F): 1.485 ----- ----- -1.015 ----- 0.024 RESID 45 (D): -4.123 ----- ----- -2.229 ----- -0.220 RESID 46 (G): -0.264 ----- ----- -0.630 ----- -0.753 RESID 47 (K): -4.203 ----- ----- -0.849 ----- -0.215 RESID 48 (V): -7.747 ----- ----- -2.322 ----- 0.242 RESID 49 (P): ----- ----- ----- 0.168 ----- ----- RESID 50 (H): 1.187 ----- ----- -1.218 ----- 1.049 RESID 51 (W): -2.947 ----- ----- 0.317 ----- 0.579 RESID 52 (Y): -1.471 ----- ----- -1.328 ----- 0.105 RESID 53 (H): -1.929 ----- ----- 1.436 ----- 0.425 RESID 54 (F): -1.289 ----- ----- 0.972 ----- 0.207 RESID 55 (S): -5.967 ----- ----- -0.457 ----- 0.521 RESID 56 (C): -1.829 ----- ----- 0.526 ----- -1.285 RESID 57 (F): -3.880 ----- ----- -0.687 ----- -0.112 RESID 58 (W): 0.736 ----- ----- -1.375 ----- -1.015 RESID 59 (K): -1.132 ----- ----- -1.244 ----- -0.083 RESID 60 (V): -2.910 ----- ----- -0.311 ----- -0.223 RESID 61 (G): -0.546 ----- ----- 0.710 ----- 0.102 RESID 62 (H): -1.704 ----- ----- -0.495 ----- 0.333 RESID 63 (S): -1.689 ----- ----- -0.715 ----- -0.218 RESID 64 (I): 3.780 ----- ----- -0.418 ----- -0.004 RESID 65 (R): -0.810 ----- ----- -0.258 ----- 0.182 RESID 66 (H): -1.140 ----- ----- -0.892 ----- 0.967 RESID 67 (P): ----- ----- ----- -0.088 ----- ----- RESID 68 (D): -5.612 ----- ----- -1.408 ----- 0.175 RESID 69 (V): 1.219 ----- ----- -1.020 ----- -0.046 RESID 70 (E): -2.653 ----- ----- -0.065 ----- 0.018 RESID 71 (V): -1.888 ----- ----- -0.811 ----- -0.100 RESID 72 (D): 2.783 ----- ----- 0.511 ----- 0.064 RESID 73 (G): -0.551 ----- ----- -1.224 ----- -0.087 RESID 74 (F): -0.609 ----- ----- 0.478 ----- -0.057 RESID 75 (S): -3.540 ----- ----- -0.485 ----- -0.158 RESID 76 (E): -1.134 ----- ----- -0.315 ----- -0.129 RESID 77 (L): -1.689 ----- ----- -0.937 ----- -0.228 RESID 78 (R): -0.741 ----- ----- 0.358 ----- 0.202 RESID 79 (W): -0.148 ----- ----- 0.770 ----- 0.049 RESID 80 (D): -0.352 ----- ----- -0.702 ----- 0.296 RESID 81 (D): -0.960 ----- ----- -0.319 ----- -0.488 RESID 82 (Q): 2.142 ----- ----- 0.444 ----- 0.369 RESID 83 (Q): -3.900 ----- ----- -0.545 ----- -0.090 RESID 84 (K): -1.383 ----- ----- -0.722 ----- -0.547 RESID 85 (V): 2.056 ----- ----- -0.603 ----- 0.285 RESID 86 (K): -2.254 ----- ----- 0.070 ----- 0.249 RESID 87 (K): -1.506 ----- ----- -1.145 ----- 0.345 RESID 88 (T): -0.447 ----- ----- -0.022 ----- -0.320 RESID 89 (A): 0.544 ----- ----- -0.352 ----- 0.149 RESID 90 (E): -2.932 ----- ----- -0.346 ----- 0.210 RESID 91 (A): -0.326 ----- ----- -0.224 ----- -0.295 RESID 92 (G): 1.498 ----- ----- -0.371 ----- -0.820 RESID 93 (G): 0.593 ----- ----- -0.118 ----- -0.275 RESID 94 (V): -0.552 ----- ----- 0.830 ----- 0.420 RESID 95 (T): -4.478 ----- ----- -0.530 ----- -0.316 RESID 96 (G): 0.183 ----- ----- -0.584 ----- 0.209 RESID 97 (K): -0.868 ----- ----- 0.040 ----- -0.204 RESID 98 (G): 2.039 ----- ----- 0.330 ----- 0.608 RESID 99 (Q): 1.170 ----- ----- -1.157 ----- 0.017 RESID 100 (D): 2.593 ----- ----- 0.502 ----- 0.228 RESID 101 (G): 0.879 ----- ----- 0.419 ----- -0.062 RESID 102 (I): -0.096 ----- ----- -0.236 ----- -0.340 RESID 103 (G): -2.295 ----- ----- 0.231 ----- -0.022 RESID 104 (S): -2.059 ----- ----- -0.697 ----- -0.263 RESID 105 (K): -1.689 ----- ----- -0.801 ----- 0.065 RESID 106 (A): -0.787 ----- ----- -0.200 ----- -0.486 RESID 107 (E): 0.148 ----- ----- 0.328 ----- 0.106 RESID 108 (K): 2.417 ----- ----- -0.132 ----- 0.205 RESID 109 (T): -1.328 ----- ----- 0.605 ----- -0.169 RESID 110 (L): -0.421 ----- ----- -0.816 ----- 0.696 RESID 111 (G): -1.277 ----- ----- 0.552 ----- -0.211 RESID 112 (D): -3.456 ----- ----- -0.614 ----- 0.459 RESID 113 (F): -2.495 ----- ----- -0.220 ----- -0.376 RESID 114 (A): -0.929 ----- ----- 0.150 ----- -0.405 RESID 115 (A): -4.035 ----- ----- -0.558 ----- 0.079 RESID 116 (E): -6.225 ----- ----- -0.602 ----- 0.346 RESID 117 (Y): -2.828 ----- ----- -0.350 ----- -0.506 RESID 118 (A): -1.756 ----- ----- 0.584 ----- 0.591 RESID 119 (K): -2.283 ----- ----- -0.500 ----- -1.991 RESID 120 (S): 3.879 ----- ----- -0.283 ----- 0.168 RESID 122 (R): -4.591 ----- ----- 0.150 ----- 1.112 RESID 123 (S): 3.778 ----- ----- -0.294 ----- 1.758 RESID 124 (T): 3.653 ----- ----- -0.156 ----- 0.790 RESID 125 (C): -0.084 ----- ----- -1.396 ----- -0.229 RESID 126 (K): 0.784 ----- ----- -1.345 ----- 0.630 RESID 127 (G): 4.142 ----- ----- -0.485 ----- 1.486 RESID 128 (C): 2.057 ----- ----- 0.773 ----- 0.410 RESID 129 (M): -0.146 ----- ----- -0.101 ----- -0.078 RESID 130 (E): -0.917 ----- ----- -1.168 ----- 0.825 RESID 131 (K): -3.275 ----- ----- -0.873 ----- 0.012 RESID 132 (I): -2.426 ----- ----- -0.525 ----- 0.150 RESID 133 (E): 1.750 ----- ----- 1.081 ----- 0.158 RESID 134 (K): -1.233 ----- ----- -0.131 ----- -0.323 RESID 135 (G): -1.335 ----- ----- -0.016 ----- 0.011 RESID 136 (Q): -2.679 ----- ----- -1.716 ----- -0.193 RESID 137 (V): -0.443 ----- ----- 0.488 ----- 0.124 RESID 138 (R): -3.112 ----- ----- -0.987 ----- 0.373 RESID 139 (L): -0.154 ----- ----- -0.719 ----- 0.179 RESID 140 (S): 3.129 ----- ----- -2.696 ----- 0.548 RESID 141 (K): -5.799 ----- ----- 0.445 ----- -0.291 RESID 142 (K): 1.288 ----- ----- -2.465 ----- -0.240 RESID 143 (M): 0.398 ----- ----- -0.077 ----- 0.198 RESID 144 (V): -0.137 ----- ----- 0.375 ----- -0.400 RESID 145 (D): 3.959 ----- ----- -1.169 ----- 1.163 RESID 146 (P): ----- -0.115 ----- 0.156 ----- ----- RESID 147 (E): -2.813 ----- ----- -0.274 ----- -0.184 RESID 148 (K): -1.435 ----- ----- -0.440 ----- 0.335 RESID 149 (P): ----- -0.087 ----- 0.352 ----- ----- RESID 150 (Q): 4.151 ----- ----- -0.562 ----- 1.021 RESID 151 (L): -0.304 ----- ----- -1.431 ----- -0.231 RESID 152 (G): -0.911 ----- ----- -0.349 ----- 0.018 RESID 153 (M): -0.856 ----- ----- -0.596 ----- -0.081 RESID 154 (I): -3.527 ----- ----- -0.339 ----- -0.630 RESID 155 (D): -9.388 ----- ----- 1.272 ----- -0.621 RESID 156 (R): -0.696 ----- ----- -0.328 ----- -0.347 RESID 157 (W): -3.515 ----- ----- 0.328 ----- 0.284 RESID 158 (Y): 0.056 ----- ----- -1.474 ----- 0.658 RESID 159 (H): -0.808 ----- ----- 1.871 ----- 1.262 RESID 160 (P): ----- -0.101 ----- 1.404 ----- ----- RESID 161 (G): -5.457 ----- ----- -0.622 ----- 0.592 RESID 162 (C): 0.576 ----- ----- -0.133 ----- -1.032 RESID 163 (F): 2.817 ----- ----- -0.933 ----- 0.018 RESID 164 (V): -3.738 ----- ----- 0.068 ----- -0.130 RESID 165 (K): -1.229 ----- ----- -0.582 ----- -0.455 RESID 166 (N): -0.087 ----- ----- -0.041 ----- -0.247 RESID 167 (R): -0.949 ----- ----- 0.350 ----- -0.390 RESID 168 (E): -1.013 ----- ----- -0.401 ----- -0.133 RESID 169 (E): 2.249 ----- ----- 0.385 ----- -0.097 RESID 170 (L): -0.118 ----- ----- 0.155 ----- 0.069 RESID 171 (G): 0.227 ----- ----- -0.328 ----- 0.019 RESID 172 (F): 2.409 ----- ----- 1.649 ----- -0.065 RESID 173 (R): 1.554 ----- ----- -0.845 ----- -1.651 RESID 174 (P): ----- -0.329 ----- -0.105 ----- ----- RESID 175 (E): -4.375 ----- ----- -0.167 ----- 0.341 RESID 176 (Y): 3.135 ----- ----- -5.807 ----- 0.446 RESID 177 (S): -4.334 ----- ----- -0.604 ----- -1.495 RESID 178 (A): -2.450 ----- ----- -1.404 ----- -0.095 RESID 179 (S): -4.987 ----- ----- -1.069 ----- -0.757 RESID 180 (Q): -1.213 ----- ----- 0.388 ----- 0.330 RESID 181 (L): -1.957 ----- ----- -0.132 ----- 0.160 RESID 182 (K): 3.422 ----- ----- 0.592 ----- 0.355 RESID 183 (G): -0.993 ----- ----- -0.494 ----- 0.220 RESID 184 (F): -0.469 ----- ----- -0.389 ----- -0.020 RESID 185 (S): -6.903 ----- ----- -0.837 ----- -0.448 RESID 186 (L): -1.151 ----- ----- 0.258 ----- 0.013 RESID 187 (L): -1.281 ----- ----- 0.373 ----- -0.150 RESID 188 (A): -1.790 ----- ----- -0.395 ----- 0.359 RESID 189 (T): 1.159 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.772 ----- ----- -0.349 ----- 0.852 RESID 191 (D): -0.704 ----- ----- -0.295 ----- -0.635 RESID 192 (K): 0.821 ----- ----- 0.376 ----- 0.343 RESID 193 (E): -3.887 ----- ----- -0.861 ----- 0.074 RESID 194 (A): -0.706 ----- ----- -0.316 ----- -0.074 RESID 195 (L): -0.849 ----- ----- -0.592 ----- 0.359 RESID 196 (K): -0.344 ----- ----- -0.159 ----- 0.259 RESID 197 (K): -3.701 ----- ----- -0.932 ----- -0.509 RESID 198 (Q): -1.339 ----- ----- 0.030 ----- -0.378 RESID 199 (L): -4.635 ----- ----- -0.724 ----- -0.264 RESID 200 (P): ----- ----- ----- 0.198 ----- ----- RESID 201 (G): 1.618 ----- ----- -0.526 ----- 0.313 RESID 202 (V): 4.236 ----- ----- 0.392 ----- 0.301 RESID 203 (K): 5.219 ----- ----- -2.462 ----- 0.320 RESID 204 (S): 3.886 ----- ----- 0.331 ----- 0.969 RESID 205 (E): 3.169 ----- ----- -1.068 ----- -0.055 RESID 206 (G): 0.859 ----- ----- -0.389 ----- 0.213 RESID 207 (K): -0.696 ----- ----- 0.068 ----- -0.090 RESID 208 (R): 3.277 ----- ----- -1.852 ----- 0.246 RESID 209 (K): 2.509 ----- ----- 0.623 ----- -0.226 RESID 210 (G): -0.019 ----- ----- 0.094 ----- 0.434 RESID 211 (D): -3.982 ----- ----- 0.404 ----- -0.456 RESID 212 (E): -3.046 ----- ----- -1.105 ----- -0.200 RESID 213 (V): -1.715 ----- ----- -0.366 ----- 0.036 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 199 Average Difference: 0.780 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 4 Average Difference: 0.158 +/- 0.115 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 209 Average Difference: 0.388 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 199 Average Difference: -0.047 +/- 0.528 ppm ############################################################################ For conformer 75: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 58.339 -2.290 RESID 4 (S): N 117.200 117.200 115.415 1.785 RESID 4 (S): CA 58.033 58.033 57.742 0.291 RESID 4 (S): H 8.517 8.517 8.356 0.161 RESID 5 (S): N 117.200 117.200 114.330 2.870 RESID 5 (S): CA 57.862 57.862 57.800 0.062 RESID 5 (S): H 8.360 8.360 8.363 -0.003 RESID 6 (D): N 122.367 122.367 121.952 0.415 RESID 6 (D): CA 53.834 53.834 53.941 -0.107 RESID 6 (D): H 8.319 8.319 8.642 -0.323 RESID 7 (K): N 120.499 120.499 120.065 0.434 RESID 7 (K): CA 55.812 55.812 56.330 -0.518 RESID 7 (K): H 8.147 8.147 7.788 0.359 RESID 8 (L): N 123.053 123.053 122.004 1.049 RESID 8 (L): CA 55.461 55.461 55.509 -0.048 RESID 8 (L): H 8.763 8.763 8.736 0.027 RESID 9 (Y): N 110.539 110.539 116.072 -5.533 RESID 9 (Y): CA 53.925 53.925 56.199 -2.274 RESID 9 (Y): H 6.704 6.704 7.430 -0.726 RESID 10 (R): N 120.781 120.781 120.509 0.272 RESID 10 (R): CA 54.084 54.084 54.755 -0.671 RESID 10 (R): H 8.290 8.290 8.830 -0.540 RESID 11 (V): N 122.794 122.794 124.657 -1.863 RESID 11 (V): CA 58.094 58.094 59.654 -1.560 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.243 -4.976 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.378 0.017 RESID 13 (Y): N 118.383 118.383 120.280 -1.897 RESID 13 (Y): CA 56.812 56.812 57.444 -0.632 RESID 13 (Y): H 7.798 7.798 8.362 -0.564 RESID 14 (A): N 125.582 125.582 127.356 -1.774 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.791 0.642 RESID 15 (K): N 121.794 121.794 123.593 -1.799 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.015 3.779 RESID 16 (S): CA 56.576 56.576 56.544 0.032 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.691 2.287 RESID 17 (G): CA 45.130 45.130 45.013 0.117 RESID 17 (G): H 9.094 9.094 8.669 0.425 RESID 18 (R): N 115.194 115.194 119.867 -4.673 RESID 18 (R): CA 56.180 56.180 56.337 -0.156 RESID 18 (R): H 8.473 8.473 7.577 0.896 RESID 19 (A): N 123.894 123.894 122.902 0.992 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.071 0.702 RESID 20 (S): N 116.692 116.692 117.972 -1.280 RESID 20 (S): CA 56.681 56.681 56.604 0.077 RESID 20 (S): H 8.589 8.589 8.301 0.288 RESID 21 (C): N 125.273 125.273 125.224 0.049 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.719 -0.676 RESID 22 (K): N 128.187 128.187 129.220 -1.033 RESID 22 (K): CA 55.880 55.880 57.598 -1.718 RESID 22 (K): H 8.556 8.556 8.152 0.404 RESID 23 (K): N 121.212 121.212 119.132 2.080 RESID 23 (K): CA 57.076 57.076 58.054 -0.978 RESID 23 (K): H 8.954 8.954 7.874 1.080 RESID 24 (C): N 116.990 116.990 116.898 0.092 RESID 24 (C): CA 58.788 58.788 57.856 0.932 RESID 24 (C): H 8.159 8.159 8.139 0.020 RESID 25 (S): N 116.069 116.069 113.857 2.212 RESID 25 (S): CA 61.034 61.034 60.185 0.849 RESID 25 (S): H 8.079 8.079 8.258 -0.179 RESID 26 (E): N 120.600 120.600 122.577 -1.977 RESID 26 (E): CA 55.136 55.136 56.873 -1.737 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.826 0.494 RESID 27 (S): CA 58.834 58.834 58.313 0.521 RESID 27 (S): H 8.712 8.712 8.626 0.086 RESID 28 (I): N 126.595 126.595 123.059 3.536 RESID 28 (I): CA 58.173 58.173 58.667 -0.494 RESID 28 (I): H 8.420 8.420 9.029 -0.609 RESID 29 (P): CA 62.579 62.579 62.178 0.401 RESID 30 (K): N 125.063 125.063 123.408 1.655 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.020 0.000 RESID 31 (D): CA 57.374 57.374 56.271 1.103 RESID 31 (D): H 9.131 9.131 8.917 0.214 RESID 32 (S): N 115.746 115.746 114.692 1.054 RESID 32 (S): CA 58.427 58.427 58.362 0.065 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.547 -2.450 RESID 33 (L): CA 55.794 55.794 55.426 0.368 RESID 33 (L): H 8.808 8.808 8.713 0.095 RESID 34 (R): N 124.588 124.588 124.466 0.122 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.596 0.480 RESID 35 (M): N 118.607 118.607 119.347 -0.740 RESID 35 (M): CA 53.003 53.003 54.402 -1.399 RESID 35 (M): H 8.521 8.521 8.664 -0.143 RESID 36 (A): N 123.494 123.494 122.085 1.409 RESID 36 (A): CA 49.299 49.299 50.053 -0.754 RESID 36 (A): H 9.440 9.440 8.828 0.612 RESID 37 (I): N 116.136 116.136 121.908 -5.772 RESID 37 (I): CA 59.805 59.805 59.677 0.128 RESID 37 (I): H 7.849 7.849 8.040 -0.191 RESID 38 (M): N 125.094 125.094 129.413 -4.319 RESID 38 (M): CA 52.292 52.292 54.963 -2.671 RESID 38 (M): H 8.242 8.242 8.572 -0.330 RESID 39 (V): N 121.400 121.400 116.533 4.867 RESID 39 (V): CA 59.383 59.383 59.177 0.206 RESID 39 (V): H 8.523 8.523 8.080 0.443 RESID 40 (Q): N 123.935 123.935 124.931 -0.996 RESID 40 (Q): CA 55.578 55.578 55.974 -0.396 RESID 40 (Q): H 8.402 8.402 8.639 -0.237 RESID 42 (P): CA 62.881 62.881 63.937 -1.056 RESID 43 (M): N 116.094 116.094 116.801 -0.707 RESID 43 (M): CA 55.596 55.596 56.195 -0.599 RESID 43 (M): H 8.014 8.014 7.976 0.038 RESID 44 (F): N 115.285 115.285 113.828 1.457 RESID 44 (F): CA 54.826 54.826 55.933 -1.107 RESID 44 (F): H 7.038 7.038 7.050 -0.012 RESID 45 (D): N 118.794 118.794 122.751 -3.957 RESID 45 (D): CA 53.162 53.162 55.209 -2.047 RESID 45 (D): H 8.373 8.373 8.597 -0.224 RESID 46 (G): N 110.990 110.990 111.454 -0.464 RESID 46 (G): CA 44.234 44.234 44.725 -0.491 RESID 46 (G): H 7.382 7.382 7.893 -0.511 RESID 47 (K): N 116.894 116.894 121.374 -4.480 RESID 47 (K): CA 54.030 54.030 55.090 -1.060 RESID 47 (K): H 8.049 8.049 8.247 -0.198 RESID 48 (V): N 116.436 116.436 125.443 -9.007 RESID 48 (V): CA 56.703 56.703 59.356 -2.654 RESID 48 (V): H 8.920 8.920 8.626 0.294 RESID 49 (P): CA 61.596 61.596 61.398 0.198 RESID 50 (H): N 124.294 124.294 123.065 1.229 RESID 50 (H): CA 53.907 53.907 55.090 -1.183 RESID 50 (H): H 8.678 8.678 7.613 1.065 RESID 51 (W): N 121.479 121.479 124.446 -2.967 RESID 51 (W): CA 57.129 57.129 56.819 0.310 RESID 51 (W): H 8.756 8.756 8.172 0.584 RESID 52 (Y): N 114.163 114.163 115.645 -1.482 RESID 52 (Y): CA 56.066 56.066 57.405 -1.339 RESID 52 (Y): H 9.313 9.313 9.211 0.102 RESID 53 (H): N 118.763 118.763 120.714 -1.951 RESID 53 (H): CA 59.604 59.604 58.158 1.446 RESID 53 (H): H 8.838 8.838 8.422 0.416 RESID 54 (F): N 123.038 123.038 124.320 -1.282 RESID 54 (F): CA 63.458 63.458 62.486 0.972 RESID 54 (F): H 8.501 8.501 8.298 0.203 RESID 55 (S): N 108.978 108.978 114.963 -5.985 RESID 55 (S): CA 61.219 61.219 61.684 -0.465 RESID 55 (S): H 9.170 9.170 8.653 0.517 RESID 56 (C): N 119.739 119.739 121.569 -1.830 RESID 56 (C): CA 62.790 62.790 62.261 0.529 RESID 56 (C): H 7.016 7.016 8.304 -1.288 RESID 57 (F): N 117.761 117.761 121.591 -3.830 RESID 57 (F): CA 60.929 60.929 61.445 -0.516 RESID 57 (F): H 8.017 8.017 8.157 -0.140 RESID 58 (W): N 114.702 114.702 114.154 0.548 RESID 58 (W): CA 56.453 56.453 57.964 -1.511 RESID 58 (W): H 6.496 6.496 7.527 -1.031 RESID 59 (K): N 117.393 117.393 119.713 -2.320 RESID 59 (K): CA 56.514 56.514 58.078 -1.564 RESID 59 (K): H 7.539 7.539 7.589 -0.050 RESID 60 (V): N 114.682 114.682 117.956 -3.274 RESID 60 (V): CA 62.105 62.105 61.862 0.242 RESID 60 (V): H 7.072 7.072 7.280 -0.208 RESID 61 (G): N 105.827 105.827 106.913 -1.086 RESID 61 (G): CA 45.394 45.394 44.682 0.712 RESID 61 (G): H 7.428 7.428 7.262 0.166 RESID 62 (H): N 119.294 119.294 120.693 -1.399 RESID 62 (H): CA 55.540 55.540 55.820 -0.280 RESID 62 (H): H 7.560 7.560 7.222 0.338 RESID 63 (S): N 116.800 116.800 117.665 -0.865 RESID 63 (S): CA 57.052 57.052 57.208 -0.156 RESID 63 (S): H 8.374 8.374 8.230 0.144 RESID 64 (I): N 125.724 125.724 122.172 3.552 RESID 64 (I): CA 60.192 60.192 61.483 -1.291 RESID 64 (I): H 8.765 8.765 8.661 0.104 RESID 65 (R): N 126.352 126.352 127.757 -1.405 RESID 65 (R): CA 56.787 56.787 56.260 0.527 RESID 65 (R): H 8.989 8.989 8.749 0.240 RESID 66 (H): N 115.852 115.852 117.240 -1.388 RESID 66 (H): CA 51.801 51.801 52.644 -0.843 RESID 66 (H): H 8.828 8.828 7.944 0.884 RESID 67 (P): CA 65.218 65.218 65.331 -0.113 RESID 68 (D): N 110.757 110.757 116.374 -5.617 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.354 0.180 RESID 69 (V): N 114.622 114.622 113.431 1.191 RESID 69 (V): CA 62.228 62.228 63.250 -1.022 RESID 69 (V): H 7.165 7.165 7.215 -0.050 RESID 70 (E): N 115.759 115.759 118.388 -2.629 RESID 70 (E): CA 57.436 57.436 57.500 -0.064 RESID 70 (E): H 7.841 7.841 7.823 0.018 RESID 71 (V): N 117.015 117.015 118.910 -1.895 RESID 71 (V): CA 60.245 60.245 61.047 -0.802 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.666 2.766 RESID 72 (D): CA 55.707 55.707 55.206 0.501 RESID 72 (D): H 9.015 9.015 8.950 0.065 RESID 73 (G): N 112.946 112.946 113.512 -0.566 RESID 73 (G): CA 44.920 44.920 46.134 -1.214 RESID 73 (G): H 8.675 8.675 8.760 -0.085 RESID 74 (F): N 122.533 122.533 123.159 -0.626 RESID 74 (F): CA 62.193 62.193 61.715 0.478 RESID 74 (F): H 7.634 7.634 7.691 -0.057 RESID 75 (S): N 109.154 109.154 112.671 -3.517 RESID 75 (S): CA 60.174 60.174 60.650 -0.476 RESID 75 (S): H 8.686 8.686 8.842 -0.156 RESID 76 (E): N 118.000 118.000 119.138 -1.138 RESID 76 (E): CA 55.987 55.987 56.297 -0.310 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.928 -1.693 RESID 77 (L): CA 53.829 53.829 54.760 -0.931 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.750 -0.744 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.727 -0.163 RESID 79 (W): CA 61.693 61.693 60.928 0.765 RESID 79 (W): H 9.117 9.117 9.070 0.047 RESID 80 (D): N 115.485 115.485 115.821 -0.336 RESID 80 (D): CA 56.821 56.821 57.523 -0.702 RESID 80 (D): H 9.008 9.008 8.716 0.292 RESID 81 (D): N 119.725 119.725 120.696 -0.971 RESID 81 (D): CA 56.611 56.611 56.931 -0.320 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.931 0.445 RESID 82 (Q): H 8.113 8.113 7.745 0.368 RESID 83 (Q): N 114.743 114.743 118.639 -3.896 RESID 83 (Q): CA 57.550 57.550 58.094 -0.544 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.431 -1.379 RESID 84 (K): CA 59.337 59.337 60.055 -0.718 RESID 84 (K): H 7.580 7.580 8.127 -0.547 RESID 85 (V): N 121.053 121.053 119.000 2.053 RESID 85 (V): CA 67.173 67.173 67.776 -0.603 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.349 -2.128 RESID 86 (K): CA 60.312 60.312 60.130 0.182 RESID 86 (K): H 8.280 8.280 8.016 0.264 RESID 87 (K): N 117.522 117.522 119.023 -1.501 RESID 87 (K): CA 58.507 58.507 59.658 -1.151 RESID 87 (K): H 8.643 8.643 8.297 0.346 RESID 88 (T): N 116.017 116.017 116.477 -0.460 RESID 88 (T): CA 66.081 66.081 66.627 -0.546 RESID 88 (T): H 7.837 7.837 8.223 -0.386 RESID 89 (A): N 123.210 123.210 122.760 0.450 RESID 89 (A): CA 54.197 54.197 54.569 -0.372 RESID 89 (A): H 7.830 7.830 7.786 0.044 RESID 90 (E): N 116.765 116.765 118.310 -1.545 RESID 90 (E): CA 57.866 57.866 58.947 -1.081 RESID 90 (E): H 7.712 7.712 7.437 0.275 RESID 91 (A): N 120.568 120.568 120.383 0.185 RESID 91 (A): CA 52.512 52.512 53.751 -1.239 RESID 91 (A): H 7.473 7.473 7.993 -0.520 RESID 92 (G): N 106.372 106.372 106.398 -0.026 RESID 92 (G): CA 45.200 45.200 44.866 0.334 RESID 92 (G): H 7.896 7.896 7.761 0.135 RESID 93 (G): N 106.355 106.355 108.137 -1.782 RESID 93 (G): CA 44.404 44.404 45.329 -0.925 RESID 93 (G): H 7.772 7.772 7.822 -0.050 RESID 94 (V): N 118.147 118.147 118.888 -0.741 RESID 94 (V): CA 61.921 61.921 62.325 -0.404 RESID 94 (V): H 7.838 7.838 7.952 -0.114 RESID 95 (T): N 116.905 116.905 122.324 -5.419 RESID 95 (T): CA 61.544 61.544 61.894 -0.350 RESID 95 (T): H 8.147 8.147 8.524 -0.377 RESID 96 (G): N 110.815 110.815 110.471 0.344 RESID 96 (G): CA 44.858 44.858 44.801 0.057 RESID 96 (G): H 8.318 8.318 8.134 0.184 RESID 97 (K): N 120.781 120.781 122.271 -1.490 RESID 97 (K): CA 55.966 55.966 56.294 -0.328 RESID 97 (K): H 8.245 8.245 8.373 -0.128 RESID 98 (G): N 109.911 109.911 109.408 0.503 RESID 98 (G): CA 45.016 45.016 44.583 0.433 RESID 98 (G): H 8.485 8.485 8.495 -0.010 RESID 99 (Q): N 119.745 119.745 120.708 -0.963 RESID 99 (Q): CA 55.478 55.478 55.542 -0.064 RESID 99 (Q): H 8.291 8.291 8.381 -0.090 RESID 100 (D): N 120.767 120.767 119.669 1.098 RESID 100 (D): CA 54.258 54.258 54.016 0.242 RESID 100 (D): H 8.372 8.372 8.043 0.329 RESID 101 (G): N 108.642 108.642 110.085 -1.443 RESID 101 (G): CA 45.087 45.087 45.053 0.034 RESID 101 (G): H 8.273 8.273 8.217 0.056 RESID 102 (I): N 119.653 119.653 122.358 -2.705 RESID 102 (I): CA 61.114 61.114 63.053 -1.939 RESID 102 (I): H 7.990 7.990 8.013 -0.023 RESID 103 (G): N 112.288 112.288 114.768 -2.480 RESID 103 (G): CA 44.990 44.990 45.428 -0.438 RESID 103 (G): H 8.517 8.517 8.704 -0.187 RESID 104 (S): N 115.552 115.552 117.430 -1.878 RESID 104 (S): CA 58.120 58.120 57.855 0.265 RESID 104 (S): H 8.163 8.163 8.458 -0.295 RESID 105 (K): N 122.601 122.601 123.407 -0.806 RESID 105 (K): CA 56.058 56.058 57.354 -1.296 RESID 105 (K): H 8.337 8.337 8.675 -0.338 RESID 106 (A): N 124.219 124.219 122.799 1.420 RESID 106 (A): CA 52.213 52.213 51.905 0.308 RESID 106 (A): H 8.153 8.153 7.423 0.730 RESID 107 (E): N 119.472 119.472 119.732 -0.260 RESID 107 (E): CA 55.794 55.794 57.341 -1.547 RESID 107 (E): H 8.239 8.239 8.545 -0.306 RESID 108 (K): N 123.677 123.677 124.594 -0.917 RESID 108 (K): CA 56.383 56.383 56.815 -0.432 RESID 108 (K): H 8.605 8.605 8.023 0.582 RESID 109 (T): N 115.958 115.958 119.244 -3.286 RESID 109 (T): CA 62.041 62.041 61.617 0.424 RESID 109 (T): H 8.021 8.021 8.323 -0.302 RESID 110 (L): N 127.056 127.056 127.531 -0.475 RESID 110 (L): CA 54.258 54.258 55.139 -0.881 RESID 110 (L): H 8.920 8.920 8.179 0.741 RESID 111 (G): N 106.863 106.863 108.716 -1.853 RESID 111 (G): CA 45.622 45.622 45.262 0.360 RESID 111 (G): H 8.418 8.418 8.642 -0.224 RESID 112 (D): N 115.365 115.365 119.011 -3.646 RESID 112 (D): CA 53.565 53.565 54.118 -0.553 RESID 112 (D): H 8.680 8.680 8.346 0.334 RESID 113 (F): N 115.749 115.749 118.049 -2.300 RESID 113 (F): CA 56.112 56.112 56.151 -0.039 RESID 113 (F): H 7.232 7.232 7.628 -0.396 RESID 114 (A): N 123.603 123.603 124.427 -0.824 RESID 114 (A): CA 50.537 50.537 50.357 0.180 RESID 114 (A): H 8.392 8.392 8.789 -0.397 RESID 115 (A): N 118.473 118.473 122.512 -4.039 RESID 115 (A): CA 50.203 50.203 50.761 -0.558 RESID 115 (A): H 8.616 8.616 8.537 0.079 RESID 116 (E): N 114.847 114.847 121.081 -6.234 RESID 116 (E): CA 54.311 54.311 54.912 -0.601 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.141 -2.842 RESID 117 (Y): CA 57.752 57.752 58.098 -0.346 RESID 117 (Y): H 7.921 7.921 8.428 -0.507 RESID 118 (A): N 124.586 124.586 126.335 -1.749 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.141 -2.289 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.465 3.885 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.380 0.168 RESID 122 (R): N 114.994 114.994 119.595 -4.601 RESID 122 (R): CA 56.532 56.532 56.380 0.152 RESID 122 (R): H 8.653 8.653 7.538 1.115 RESID 123 (S): N 119.994 119.994 116.219 3.775 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.666 1.758 RESID 124 (T): N 118.394 118.394 114.737 3.657 RESID 124 (T): CA 61.652 61.652 61.797 -0.145 RESID 124 (T): H 8.685 8.685 7.893 0.792 RESID 125 (C): N 126.502 126.502 126.569 -0.067 RESID 125 (C): CA 57.197 57.197 58.596 -1.399 RESID 125 (C): H 8.332 8.332 8.558 -0.226 RESID 126 (K): N 128.394 128.394 127.609 0.785 RESID 126 (K): CA 55.136 55.136 56.490 -1.354 RESID 126 (K): H 8.638 8.638 8.106 0.532 RESID 127 (G): N 111.594 111.594 107.454 4.140 RESID 127 (G): CA 45.534 45.534 46.018 -0.484 RESID 127 (G): H 9.154 9.154 7.656 1.498 RESID 128 (C): N 119.591 119.591 117.533 2.058 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.691 0.412 RESID 129 (M): N 117.296 117.296 117.434 -0.138 RESID 129 (M): CA 56.505 56.505 56.613 -0.108 RESID 129 (M): H 8.163 8.163 8.236 -0.073 RESID 130 (E): N 119.063 119.063 119.982 -0.919 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.483 0.827 RESID 131 (K): N 119.472 119.472 122.740 -3.268 RESID 131 (K): CA 56.014 56.014 56.895 -0.881 RESID 131 (K): H 8.625 8.625 8.613 0.012 RESID 132 (I): N 124.241 124.241 126.690 -2.449 RESID 132 (I): CA 60.376 60.376 60.903 -0.527 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.183 1.747 RESID 133 (E): CA 56.198 56.198 55.117 1.081 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.426 -1.215 RESID 134 (K): CA 57.971 57.971 58.107 -0.136 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.042 -1.339 RESID 135 (G): CA 44.779 44.779 44.792 -0.013 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.894 -2.695 RESID 136 (Q): CA 54.504 54.504 56.222 -1.718 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.098 -0.462 RESID 137 (V): CA 64.089 64.089 63.605 0.484 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.592 -3.122 RESID 138 (R): CA 53.214 53.214 54.199 -0.985 RESID 138 (R): H 8.923 8.923 8.546 0.377 RESID 139 (L): N 121.615 121.615 121.749 -0.134 RESID 139 (L): CA 52.424 52.424 53.137 -0.713 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.711 3.055 RESID 140 (S): CA 54.504 54.504 57.219 -2.715 RESID 140 (S): H 9.278 9.278 8.731 0.547 RESID 141 (K): N 118.714 118.714 123.857 -5.143 RESID 141 (K): CA 54.680 54.680 53.920 0.760 RESID 141 (K): H 7.840 7.840 8.102 -0.262 RESID 142 (K): N 126.494 126.494 125.047 1.447 RESID 142 (K): CA 54.522 54.522 57.439 -2.917 RESID 142 (K): H 8.063 8.063 8.158 -0.095 RESID 143 (M): N 119.894 119.894 123.841 -3.947 RESID 143 (M): CA 54.675 54.675 54.446 0.229 RESID 143 (M): H 8.804 8.804 8.542 0.262 RESID 144 (V): N 122.028 122.028 122.723 -0.695 RESID 144 (V): CA 61.645 61.645 60.691 0.954 RESID 144 (V): H 8.193 8.193 8.579 -0.386 RESID 145 (D): N 131.694 131.694 127.626 4.068 RESID 145 (D): CA 50.326 50.326 51.706 -1.380 RESID 145 (D): H 9.811 9.811 8.618 1.193 RESID 146 (P): HA 4.108 4.108 4.259 -0.151 RESID 146 (P): CA 64.107 64.107 64.419 -0.312 RESID 147 (E): N 115.294 115.294 116.797 -1.503 RESID 147 (E): CA 56.541 56.541 57.307 -0.766 RESID 147 (E): H 8.320 8.320 8.624 -0.304 RESID 148 (K): N 117.929 117.929 119.639 -1.710 RESID 148 (K): CA 53.097 53.097 53.906 -0.809 RESID 148 (K): H 7.660 7.660 7.312 0.348 RESID 149 (P): HA 4.233 4.233 4.359 -0.126 RESID 149 (P): CA 64.886 64.886 64.222 0.664 RESID 150 (Q): N 119.531 119.531 115.984 3.547 RESID 150 (Q): CA 56.883 56.883 57.550 -0.667 RESID 150 (Q): H 9.378 9.378 8.329 1.049 RESID 151 (L): N 117.441 117.441 118.230 -0.789 RESID 151 (L): CA 54.333 54.333 55.536 -1.203 RESID 151 (L): H 7.142 7.142 7.570 -0.428 RESID 152 (G): N 103.991 103.991 105.532 -1.541 RESID 152 (G): CA 44.272 44.272 44.608 -0.336 RESID 152 (G): H 7.441 7.441 7.318 0.123 RESID 153 (M): N 120.094 120.094 122.272 -2.178 RESID 153 (M): CA 55.456 55.456 56.130 -0.674 RESID 153 (M): H 8.224 8.224 8.355 -0.131 RESID 154 (I): N 121.419 121.419 125.578 -4.159 RESID 154 (I): CA 58.867 58.867 59.023 -0.156 RESID 154 (I): H 8.168 8.168 8.713 -0.545 RESID 155 (D): N 118.739 118.739 127.988 -9.249 RESID 155 (D): CA 55.803 55.803 54.503 1.300 RESID 155 (D): H 7.966 7.966 8.579 -0.613 RESID 156 (R): N 123.603 123.603 124.300 -0.697 RESID 156 (R): CA 54.689 54.689 55.015 -0.326 RESID 156 (R): H 7.803 7.803 8.147 -0.344 RESID 157 (W): N 122.394 122.394 125.919 -3.525 RESID 157 (W): CA 56.769 56.769 56.426 0.343 RESID 157 (W): H 8.527 8.527 8.239 0.288 RESID 158 (Y): N 114.400 114.400 114.346 0.054 RESID 158 (Y): CA 56.389 56.389 57.869 -1.480 RESID 158 (Y): H 9.752 9.752 9.092 0.660 RESID 159 (H): N 120.603 120.603 121.425 -0.822 RESID 159 (H): CA 57.330 57.330 55.430 1.900 RESID 159 (H): H 9.511 9.511 8.243 1.268 RESID 160 (P): HA 4.096 4.096 4.197 -0.101 RESID 160 (P): CA 67.118 67.118 65.712 1.406 RESID 161 (G): N 102.275 102.275 107.731 -5.456 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.640 0.593 RESID 162 (C): N 122.207 122.207 121.627 0.580 RESID 162 (C): CA 62.166 62.166 62.297 -0.132 RESID 162 (C): H 7.172 7.172 8.204 -1.032 RESID 163 (F): N 123.835 123.835 121.019 2.816 RESID 163 (F): CA 60.820 60.820 61.754 -0.934 RESID 163 (F): H 8.659 8.659 8.640 0.019 RESID 164 (V): N 115.858 115.858 119.585 -3.727 RESID 164 (V): CA 66.673 66.673 66.609 0.064 RESID 164 (V): H 8.235 8.235 8.366 -0.131 RESID 165 (K): N 118.473 118.473 119.722 -1.249 RESID 165 (K): CA 58.727 58.727 59.316 -0.589 RESID 165 (K): H 7.511 7.511 7.963 -0.452 RESID 166 (N): N 115.649 115.649 115.709 -0.060 RESID 166 (N): CA 52.635 52.635 52.685 -0.050 RESID 166 (N): H 7.171 7.171 7.420 -0.249 RESID 167 (R): N 119.145 119.145 120.093 -0.948 RESID 167 (R): CA 60.481 60.481 60.136 0.345 RESID 167 (R): H 7.119 7.119 7.515 -0.396 RESID 168 (E): N 118.509 118.509 119.526 -1.017 RESID 168 (E): CA 59.103 59.103 59.505 -0.403 RESID 168 (E): H 8.424 8.424 8.562 -0.138 RESID 169 (E): N 122.739 122.739 119.908 2.831 RESID 169 (E): CA 58.892 58.892 58.481 0.411 RESID 169 (E): H 8.395 8.395 8.341 0.054 RESID 170 (L): N 115.955 115.955 117.263 -1.308 RESID 170 (L): CA 54.925 54.925 54.904 0.021 RESID 170 (L): H 7.761 7.761 7.725 0.036 RESID 171 (G): N 106.618 106.618 105.879 0.739 RESID 171 (G): CA 45.188 45.188 45.614 -0.426 RESID 171 (G): H 7.734 7.734 7.623 0.111 RESID 172 (F): N 123.738 123.738 121.365 2.373 RESID 172 (F): CA 57.734 57.734 56.153 1.581 RESID 172 (F): H 8.125 8.125 8.219 -0.094 RESID 173 (R): N 126.794 126.794 125.254 1.540 RESID 173 (R): CA 55.154 55.154 56.013 -0.859 RESID 173 (R): H 5.925 5.925 7.585 -1.660 RESID 174 (P): HA 4.175 4.175 4.511 -0.336 RESID 174 (P): CA 65.163 65.163 65.264 -0.101 RESID 175 (E): N 112.619 112.619 116.939 -4.320 RESID 175 (E): CA 56.944 56.944 56.954 -0.010 RESID 175 (E): H 8.966 8.966 8.460 0.506 RESID 176 (Y): N 122.386 122.386 119.447 2.939 RESID 176 (Y): CA 52.993 52.993 58.765 -5.772 RESID 176 (Y): H 7.514 7.514 7.065 0.449 RESID 177 (S): N 112.252 112.252 116.533 -4.281 RESID 177 (S): CA 55.415 55.415 56.051 -0.636 RESID 177 (S): H 8.126 8.126 9.615 -1.489 RESID 178 (A): N 121.897 121.897 124.356 -2.459 RESID 178 (A): CA 53.959 53.959 55.363 -1.404 RESID 178 (A): H 8.449 8.449 8.544 -0.095 RESID 179 (S): N 106.363 106.363 111.066 -4.703 RESID 179 (S): CA 58.892 58.892 59.762 -0.870 RESID 179 (S): H 7.450 7.450 8.214 -0.764 RESID 180 (Q): N 118.340 118.340 119.277 -0.937 RESID 180 (Q): CA 55.953 55.953 55.739 0.214 RESID 180 (Q): H 7.598 7.598 7.255 0.343 RESID 181 (L): N 119.508 119.508 121.483 -1.975 RESID 181 (L): CA 55.136 55.136 55.267 -0.131 RESID 181 (L): H 7.652 7.652 7.488 0.164 RESID 182 (K): N 128.519 128.519 125.116 3.403 RESID 182 (K): CA 58.640 58.640 58.051 0.589 RESID 182 (K): H 9.088 9.088 8.744 0.344 RESID 183 (G): N 113.965 113.965 114.959 -0.994 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.706 0.223 RESID 184 (F): N 122.827 122.827 123.303 -0.476 RESID 184 (F): CA 61.614 61.614 61.989 -0.375 RESID 184 (F): H 8.162 8.162 8.178 -0.016 RESID 185 (S): N 107.653 107.653 114.551 -6.898 RESID 185 (S): CA 60.578 60.578 61.410 -0.832 RESID 185 (S): H 8.495 8.495 8.940 -0.445 RESID 186 (L): N 119.838 119.838 120.992 -1.154 RESID 186 (L): CA 54.698 54.698 54.443 0.255 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.086 -1.287 RESID 187 (L): CA 54.130 54.130 53.755 0.375 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.071 -1.819 RESID 188 (A): CA 51.748 51.748 52.147 -0.399 RESID 188 (A): H 8.753 8.753 8.408 0.345 RESID 189 (T): N 118.939 118.939 117.801 1.138 RESID 189 (T): CA 67.109 67.109 67.382 -0.273 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.250 -1.765 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.774 0.853 RESID 191 (D): N 118.581 118.581 119.277 -0.696 RESID 191 (D): CA 57.005 57.005 57.300 -0.295 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.770 0.826 RESID 192 (K): CA 60.087 60.087 59.712 0.376 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.687 -3.887 RESID 193 (E): CA 58.510 58.510 59.375 -0.865 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.949 -0.709 RESID 194 (A): CA 54.811 54.811 55.129 -0.318 RESID 194 (A): H 7.627 7.627 7.701 -0.074 RESID 195 (L): N 118.009 118.009 118.857 -0.848 RESID 195 (L): CA 57.254 57.254 57.846 -0.592 RESID 195 (L): H 8.075 8.075 7.716 0.359 RESID 196 (K): N 118.919 118.919 119.278 -0.359 RESID 196 (K): CA 59.454 59.454 59.617 -0.163 RESID 196 (K): H 8.421 8.421 8.163 0.258 RESID 197 (K): N 115.298 115.298 118.998 -3.700 RESID 197 (K): CA 58.085 58.085 59.019 -0.934 RESID 197 (K): H 7.322 7.322 7.840 -0.518 RESID 198 (Q): N 115.826 115.826 117.182 -1.356 RESID 198 (Q): CA 57.281 57.281 57.263 0.018 RESID 198 (Q): H 7.315 7.315 7.695 -0.380 RESID 199 (L): N 117.828 117.828 122.423 -4.595 RESID 199 (L): CA 51.380 51.380 52.120 -0.739 RESID 199 (L): H 8.025 8.025 8.295 -0.270 RESID 200 (P): CA 63.527 63.527 63.883 -0.356 RESID 201 (G): N 108.409 108.409 107.382 1.027 RESID 201 (G): CA 44.297 44.297 45.501 -1.204 RESID 201 (G): H 8.370 8.370 8.689 -0.319 RESID 202 (V): N 120.044 120.044 119.184 0.860 RESID 202 (V): CA 61.298 61.298 61.781 -0.483 RESID 202 (V): H 8.050 8.050 7.795 0.255 RESID 203 (K): N 124.891 124.891 125.765 -0.874 RESID 203 (K): CA 55.636 55.636 55.488 0.148 RESID 203 (K): H 8.350 8.350 8.545 -0.195 RESID 204 (S): N 117.895 117.895 119.171 -1.276 RESID 204 (S): CA 57.849 57.849 59.423 -1.574 RESID 204 (S): H 8.375 8.375 8.590 -0.215 RESID 205 (E): N 123.136 123.136 121.048 2.088 RESID 205 (E): CA 56.237 56.237 55.336 0.901 RESID 205 (E): H 8.516 8.516 8.867 -0.351 RESID 206 (G): N 109.546 109.546 109.072 0.474 RESID 206 (G): CA 44.867 44.867 44.355 0.512 RESID 206 (G): H 8.378 8.378 8.399 -0.021 RESID 207 (K): N 120.795 120.795 120.803 -0.008 RESID 207 (K): CA 55.675 55.675 55.629 0.046 RESID 207 (K): H 8.120 8.120 8.246 -0.126 RESID 208 (R): N 122.719 122.719 120.878 1.841 RESID 208 (R): CA 55.610 55.610 55.787 -0.177 RESID 208 (R): H 8.403 8.403 8.458 -0.055 RESID 209 (K): N 122.771 122.771 119.184 3.587 RESID 209 (K): CA 56.294 56.294 56.199 0.095 RESID 209 (K): H 8.344 8.344 8.353 -0.009 RESID 210 (G): N 110.488 110.488 109.143 1.345 RESID 210 (G): CA 45.060 45.060 45.456 -0.397 RESID 210 (G): H 8.587 8.587 8.464 0.123 RESID 211 (D): N 120.011 120.011 119.711 0.300 RESID 211 (D): CA 53.933 53.933 54.495 -0.562 RESID 211 (D): H 8.192 8.192 8.069 0.123 RESID 212 (E): N 120.328 120.328 118.966 1.362 RESID 212 (E): CA 56.435 56.435 56.753 -0.318 RESID 212 (E): H 8.386 8.386 8.400 -0.014 RESID 213 (V): N 119.504 119.504 122.557 -3.053 RESID 213 (V): CA 61.539 61.539 62.626 -1.087 RESID 213 (V): H 8.070 8.070 8.214 -0.144 N HA C CA CB H RESID 4 (S): 1.785 ----- ----- 0.291 ----- 0.161 RESID 5 (S): 2.870 ----- ----- 0.062 ----- -0.003 RESID 6 (D): 0.415 ----- ----- -0.107 ----- -0.323 RESID 7 (K): 0.434 ----- ----- -0.518 ----- 0.359 RESID 8 (L): 1.049 ----- ----- -0.048 ----- 0.027 RESID 9 (Y): -5.533 ----- ----- -2.274 ----- -0.726 RESID 10 (R): 0.272 ----- ----- -0.671 ----- -0.540 RESID 11 (V): -1.863 ----- ----- -1.560 ----- 0.098 RESID 12 (E): -4.976 ----- ----- -0.519 ----- 0.017 RESID 13 (Y): -1.897 ----- ----- -0.632 ----- -0.564 RESID 14 (A): -1.774 ----- ----- 0.870 ----- 0.642 RESID 15 (K): -1.799 ----- ----- -0.487 ----- -1.952 RESID 16 (S): 3.779 ----- ----- 0.032 ----- 0.310 RESID 17 (G): 2.287 ----- ----- 0.117 ----- 0.425 RESID 18 (R): -4.673 ----- ----- -0.156 ----- 0.896 RESID 19 (A): 0.992 ----- ----- -0.514 ----- 0.702 RESID 20 (S): -1.280 ----- ----- 0.077 ----- 0.288 RESID 21 (C): 0.049 ----- ----- -1.774 ----- -0.676 RESID 22 (K): -1.033 ----- ----- -1.718 ----- 0.404 RESID 23 (K): 2.080 ----- ----- -0.978 ----- 1.080 RESID 24 (C): 0.092 ----- ----- 0.932 ----- 0.020 RESID 25 (S): 2.212 ----- ----- 0.849 ----- -0.179 RESID 26 (E): -1.977 ----- ----- -1.737 ----- 0.691 RESID 27 (S): 0.494 ----- ----- 0.521 ----- 0.086 RESID 28 (I): 3.536 ----- ----- -0.494 ----- -0.609 RESID 29 (P): ----- ----- ----- 0.401 ----- ----- RESID 30 (K): 1.655 ----- ----- -0.186 ----- 0.422 RESID 31 (D): 0.000 ----- ----- 1.103 ----- 0.214 RESID 32 (S): 1.054 ----- ----- 0.065 ----- 0.134 RESID 33 (L): -2.450 ----- ----- 0.368 ----- 0.095 RESID 34 (R): 0.122 ----- ----- -0.595 ----- 0.480 RESID 35 (M): -0.740 ----- ----- -1.399 ----- -0.143 RESID 36 (A): 1.409 ----- ----- -0.754 ----- 0.612 RESID 37 (I): -5.772 ----- ----- 0.128 ----- -0.191 RESID 38 (M): -4.319 ----- ----- -2.671 ----- -0.330 RESID 39 (V): 4.867 ----- ----- 0.206 ----- 0.443 RESID 40 (Q): -0.996 ----- ----- -0.396 ----- -0.237 RESID 42 (P): ----- ----- ----- -1.056 ----- ----- RESID 43 (M): -0.707 ----- ----- -0.599 ----- 0.038 RESID 44 (F): 1.457 ----- ----- -1.107 ----- -0.012 RESID 45 (D): -3.957 ----- ----- -2.047 ----- -0.224 RESID 46 (G): -0.464 ----- ----- -0.491 ----- -0.511 RESID 47 (K): -4.480 ----- ----- -1.060 ----- -0.198 RESID 48 (V): -9.007 ----- ----- -2.654 ----- 0.294 RESID 49 (P): ----- ----- ----- 0.198 ----- ----- RESID 50 (H): 1.229 ----- ----- -1.183 ----- 1.065 RESID 51 (W): -2.967 ----- ----- 0.310 ----- 0.584 RESID 52 (Y): -1.482 ----- ----- -1.339 ----- 0.102 RESID 53 (H): -1.951 ----- ----- 1.446 ----- 0.416 RESID 54 (F): -1.282 ----- ----- 0.972 ----- 0.203 RESID 55 (S): -5.985 ----- ----- -0.465 ----- 0.517 RESID 56 (C): -1.830 ----- ----- 0.529 ----- -1.288 RESID 57 (F): -3.830 ----- ----- -0.516 ----- -0.140 RESID 58 (W): 0.548 ----- ----- -1.511 ----- -1.031 RESID 59 (K): -2.320 ----- ----- -1.564 ----- -0.050 RESID 60 (V): -3.274 ----- ----- 0.242 ----- -0.208 RESID 61 (G): -1.086 ----- ----- 0.712 ----- 0.166 RESID 62 (H): -1.399 ----- ----- -0.280 ----- 0.338 RESID 63 (S): -0.865 ----- ----- -0.156 ----- 0.144 RESID 64 (I): 3.552 ----- ----- -1.291 ----- 0.104 RESID 65 (R): -1.405 ----- ----- 0.527 ----- 0.240 RESID 66 (H): -1.388 ----- ----- -0.843 ----- 0.884 RESID 67 (P): ----- ----- ----- -0.113 ----- ----- RESID 68 (D): -5.617 ----- ----- -1.409 ----- 0.180 RESID 69 (V): 1.191 ----- ----- -1.022 ----- -0.050 RESID 70 (E): -2.629 ----- ----- -0.064 ----- 0.018 RESID 71 (V): -1.895 ----- ----- -0.802 ----- -0.101 RESID 72 (D): 2.766 ----- ----- 0.501 ----- 0.065 RESID 73 (G): -0.566 ----- ----- -1.214 ----- -0.085 RESID 74 (F): -0.626 ----- ----- 0.478 ----- -0.057 RESID 75 (S): -3.517 ----- ----- -0.476 ----- -0.156 RESID 76 (E): -1.138 ----- ----- -0.310 ----- -0.128 RESID 77 (L): -1.693 ----- ----- -0.931 ----- -0.228 RESID 78 (R): -0.744 ----- ----- 0.360 ----- 0.182 RESID 79 (W): -0.163 ----- ----- 0.765 ----- 0.047 RESID 80 (D): -0.336 ----- ----- -0.702 ----- 0.292 RESID 81 (D): -0.971 ----- ----- -0.320 ----- -0.487 RESID 82 (Q): 2.144 ----- ----- 0.445 ----- 0.368 RESID 83 (Q): -3.896 ----- ----- -0.544 ----- -0.090 RESID 84 (K): -1.379 ----- ----- -0.718 ----- -0.547 RESID 85 (V): 2.053 ----- ----- -0.603 ----- 0.288 RESID 86 (K): -2.128 ----- ----- 0.182 ----- 0.264 RESID 87 (K): -1.501 ----- ----- -1.151 ----- 0.346 RESID 88 (T): -0.460 ----- ----- -0.546 ----- -0.386 RESID 89 (A): 0.450 ----- ----- -0.372 ----- 0.044 RESID 90 (E): -1.545 ----- ----- -1.081 ----- 0.275 RESID 91 (A): 0.185 ----- ----- -1.239 ----- -0.520 RESID 92 (G): -0.026 ----- ----- 0.334 ----- 0.135 RESID 93 (G): -1.782 ----- ----- -0.925 ----- -0.050 RESID 94 (V): -0.741 ----- ----- -0.404 ----- -0.114 RESID 95 (T): -5.419 ----- ----- -0.350 ----- -0.377 RESID 96 (G): 0.344 ----- ----- 0.057 ----- 0.184 RESID 97 (K): -1.490 ----- ----- -0.328 ----- -0.128 RESID 98 (G): 0.503 ----- ----- 0.433 ----- -0.010 RESID 99 (Q): -0.963 ----- ----- -0.064 ----- -0.090 RESID 100 (D): 1.098 ----- ----- 0.242 ----- 0.329 RESID 101 (G): -1.443 ----- ----- 0.034 ----- 0.056 RESID 102 (I): -2.705 ----- ----- -1.939 ----- -0.023 RESID 103 (G): -2.480 ----- ----- -0.438 ----- -0.187 RESID 104 (S): -1.878 ----- ----- 0.265 ----- -0.295 RESID 105 (K): -0.806 ----- ----- -1.296 ----- -0.338 RESID 106 (A): 1.420 ----- ----- 0.308 ----- 0.730 RESID 107 (E): -0.260 ----- ----- -1.547 ----- -0.306 RESID 108 (K): -0.917 ----- ----- -0.432 ----- 0.582 RESID 109 (T): -3.286 ----- ----- 0.424 ----- -0.302 RESID 110 (L): -0.475 ----- ----- -0.881 ----- 0.741 RESID 111 (G): -1.853 ----- ----- 0.360 ----- -0.224 RESID 112 (D): -3.646 ----- ----- -0.553 ----- 0.334 RESID 113 (F): -2.300 ----- ----- -0.039 ----- -0.396 RESID 114 (A): -0.824 ----- ----- 0.180 ----- -0.397 RESID 115 (A): -4.039 ----- ----- -0.558 ----- 0.079 RESID 116 (E): -6.234 ----- ----- -0.601 ----- 0.348 RESID 117 (Y): -2.842 ----- ----- -0.346 ----- -0.507 RESID 118 (A): -1.749 ----- ----- 0.584 ----- 0.592 RESID 119 (K): -2.289 ----- ----- -0.505 ----- -1.987 RESID 120 (S): 3.885 ----- ----- -0.286 ----- 0.168 RESID 122 (R): -4.601 ----- ----- 0.152 ----- 1.115 RESID 123 (S): 3.775 ----- ----- -0.293 ----- 1.758 RESID 124 (T): 3.657 ----- ----- -0.145 ----- 0.792 RESID 125 (C): -0.067 ----- ----- -1.399 ----- -0.226 RESID 126 (K): 0.785 ----- ----- -1.354 ----- 0.532 RESID 127 (G): 4.140 ----- ----- -0.484 ----- 1.498 RESID 128 (C): 2.058 ----- ----- 0.771 ----- 0.412 RESID 129 (M): -0.138 ----- ----- -0.108 ----- -0.073 RESID 130 (E): -0.919 ----- ----- -1.162 ----- 0.827 RESID 131 (K): -3.268 ----- ----- -0.881 ----- 0.012 RESID 132 (I): -2.449 ----- ----- -0.527 ----- 0.150 RESID 133 (E): 1.747 ----- ----- 1.081 ----- 0.157 RESID 134 (K): -1.215 ----- ----- -0.136 ----- -0.323 RESID 135 (G): -1.339 ----- ----- -0.013 ----- 0.012 RESID 136 (Q): -2.695 ----- ----- -1.718 ----- -0.193 RESID 137 (V): -0.462 ----- ----- 0.484 ----- 0.124 RESID 138 (R): -3.122 ----- ----- -0.985 ----- 0.377 RESID 139 (L): -0.134 ----- ----- -0.713 ----- 0.181 RESID 140 (S): 3.055 ----- ----- -2.715 ----- 0.547 RESID 141 (K): -5.143 ----- ----- 0.760 ----- -0.262 RESID 142 (K): 1.447 ----- ----- -2.917 ----- -0.095 RESID 143 (M): -3.947 ----- ----- 0.229 ----- 0.262 RESID 144 (V): -0.695 ----- ----- 0.954 ----- -0.386 RESID 145 (D): 4.068 ----- ----- -1.380 ----- 1.193 RESID 146 (P): ----- -0.151 ----- -0.312 ----- ----- RESID 147 (E): -1.503 ----- ----- -0.766 ----- -0.304 RESID 148 (K): -1.710 ----- ----- -0.809 ----- 0.348 RESID 149 (P): ----- -0.126 ----- 0.664 ----- ----- RESID 150 (Q): 3.547 ----- ----- -0.667 ----- 1.049 RESID 151 (L): -0.789 ----- ----- -1.203 ----- -0.428 RESID 152 (G): -1.541 ----- ----- -0.336 ----- 0.123 RESID 153 (M): -2.178 ----- ----- -0.674 ----- -0.131 RESID 154 (I): -4.159 ----- ----- -0.156 ----- -0.545 RESID 155 (D): -9.249 ----- ----- 1.300 ----- -0.613 RESID 156 (R): -0.697 ----- ----- -0.326 ----- -0.344 RESID 157 (W): -3.525 ----- ----- 0.343 ----- 0.288 RESID 158 (Y): 0.054 ----- ----- -1.480 ----- 0.660 RESID 159 (H): -0.822 ----- ----- 1.900 ----- 1.268 RESID 160 (P): ----- -0.101 ----- 1.406 ----- ----- RESID 161 (G): -5.456 ----- ----- -0.619 ----- 0.593 RESID 162 (C): 0.580 ----- ----- -0.132 ----- -1.032 RESID 163 (F): 2.816 ----- ----- -0.934 ----- 0.019 RESID 164 (V): -3.727 ----- ----- 0.064 ----- -0.131 RESID 165 (K): -1.249 ----- ----- -0.589 ----- -0.452 RESID 166 (N): -0.060 ----- ----- -0.050 ----- -0.249 RESID 167 (R): -0.948 ----- ----- 0.345 ----- -0.396 RESID 168 (E): -1.017 ----- ----- -0.403 ----- -0.138 RESID 169 (E): 2.831 ----- ----- 0.411 ----- 0.054 RESID 170 (L): -1.308 ----- ----- 0.021 ----- 0.036 RESID 171 (G): 0.739 ----- ----- -0.426 ----- 0.111 RESID 172 (F): 2.373 ----- ----- 1.581 ----- -0.094 RESID 173 (R): 1.540 ----- ----- -0.859 ----- -1.660 RESID 174 (P): ----- -0.336 ----- -0.101 ----- ----- RESID 175 (E): -4.320 ----- ----- -0.010 ----- 0.506 RESID 176 (Y): 2.939 ----- ----- -5.772 ----- 0.449 RESID 177 (S): -4.281 ----- ----- -0.636 ----- -1.489 RESID 178 (A): -2.459 ----- ----- -1.404 ----- -0.095 RESID 179 (S): -4.703 ----- ----- -0.870 ----- -0.764 RESID 180 (Q): -0.937 ----- ----- 0.214 ----- 0.343 RESID 181 (L): -1.975 ----- ----- -0.131 ----- 0.164 RESID 182 (K): 3.403 ----- ----- 0.589 ----- 0.344 RESID 183 (G): -0.994 ----- ----- -0.487 ----- 0.223 RESID 184 (F): -0.476 ----- ----- -0.375 ----- -0.016 RESID 185 (S): -6.898 ----- ----- -0.832 ----- -0.445 RESID 186 (L): -1.154 ----- ----- 0.255 ----- 0.015 RESID 187 (L): -1.287 ----- ----- 0.375 ----- -0.149 RESID 188 (A): -1.819 ----- ----- -0.399 ----- 0.345 RESID 189 (T): 1.138 ----- ----- -0.273 ----- 0.314 RESID 190 (E): -1.765 ----- ----- -0.350 ----- 0.853 RESID 191 (D): -0.696 ----- ----- -0.295 ----- -0.636 RESID 192 (K): 0.826 ----- ----- 0.376 ----- 0.344 RESID 193 (E): -3.887 ----- ----- -0.865 ----- 0.075 RESID 194 (A): -0.709 ----- ----- -0.318 ----- -0.074 RESID 195 (L): -0.848 ----- ----- -0.592 ----- 0.359 RESID 196 (K): -0.359 ----- ----- -0.163 ----- 0.258 RESID 197 (K): -3.700 ----- ----- -0.934 ----- -0.518 RESID 198 (Q): -1.356 ----- ----- 0.018 ----- -0.380 RESID 199 (L): -4.595 ----- ----- -0.739 ----- -0.270 RESID 200 (P): ----- ----- ----- -0.356 ----- ----- RESID 201 (G): 1.027 ----- ----- -1.204 ----- -0.319 RESID 202 (V): 0.860 ----- ----- -0.483 ----- 0.255 RESID 203 (K): -0.874 ----- ----- 0.148 ----- -0.195 RESID 204 (S): -1.276 ----- ----- -1.574 ----- -0.215 RESID 205 (E): 2.088 ----- ----- 0.901 ----- -0.351 RESID 206 (G): 0.474 ----- ----- 0.512 ----- -0.021 RESID 207 (K): -0.008 ----- ----- 0.046 ----- -0.126 RESID 208 (R): 1.841 ----- ----- -0.177 ----- -0.055 RESID 209 (K): 3.587 ----- ----- 0.095 ----- -0.009 RESID 210 (G): 1.345 ----- ----- -0.397 ----- 0.123 RESID 211 (D): 0.300 ----- ----- -0.562 ----- 0.123 RESID 212 (E): 1.362 ----- ----- -0.318 ----- -0.014 RESID 213 (V): -3.053 ----- ----- -1.087 ----- -0.144 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 199 Average Difference: 0.914 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 4 Average Difference: 0.179 +/- 0.107 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 209 Average Difference: 0.393 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 199 Average Difference: -0.035 +/- 0.515 ppm ############################################################################ For conformer 76: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.263 -0.214 RESID 4 (S): N 117.200 117.200 113.857 3.343 RESID 4 (S): CA 58.033 58.033 58.056 -0.023 RESID 4 (S): H 8.517 8.517 8.459 0.058 RESID 5 (S): N 117.200 117.200 115.213 1.987 RESID 5 (S): CA 57.862 57.862 58.992 -1.130 RESID 5 (S): H 8.360 8.360 8.386 -0.026 RESID 6 (D): N 122.367 122.367 120.956 1.411 RESID 6 (D): CA 53.834 53.834 54.034 -0.200 RESID 6 (D): H 8.319 8.319 8.532 -0.213 RESID 7 (K): N 120.499 120.499 120.787 -0.288 RESID 7 (K): CA 55.812 55.812 56.919 -1.107 RESID 7 (K): H 8.147 8.147 7.560 0.587 RESID 8 (L): N 123.053 123.053 121.036 2.017 RESID 8 (L): CA 55.461 55.461 54.946 0.515 RESID 8 (L): H 8.763 8.763 8.636 0.126 RESID 9 (Y): N 110.539 110.539 115.959 -5.420 RESID 9 (Y): CA 53.925 53.925 56.040 -2.115 RESID 9 (Y): H 6.704 6.704 7.476 -0.772 RESID 10 (R): N 120.781 120.781 120.467 0.314 RESID 10 (R): CA 54.084 54.084 54.744 -0.660 RESID 10 (R): H 8.290 8.290 8.815 -0.525 RESID 11 (V): N 122.794 122.794 124.649 -1.855 RESID 11 (V): CA 58.094 58.094 59.633 -1.539 RESID 11 (V): H 8.878 8.878 8.773 0.105 RESID 12 (E): N 119.267 119.267 124.210 -4.943 RESID 12 (E): CA 54.241 54.241 54.758 -0.516 RESID 12 (E): H 8.395 8.395 8.365 0.030 RESID 13 (Y): N 118.383 118.383 120.279 -1.896 RESID 13 (Y): CA 56.812 56.812 57.447 -0.635 RESID 13 (Y): H 7.798 7.798 8.355 -0.557 RESID 14 (A): N 125.582 125.582 127.354 -1.772 RESID 14 (A): CA 53.921 53.921 53.051 0.870 RESID 14 (A): H 9.433 9.433 8.786 0.647 RESID 15 (K): N 121.794 121.794 123.583 -1.789 RESID 15 (K): CA 58.186 58.186 58.664 -0.478 RESID 15 (K): H 6.651 6.651 8.600 -1.949 RESID 16 (S): N 112.794 112.794 109.003 3.791 RESID 16 (S): CA 56.576 56.576 56.536 0.040 RESID 16 (S): H 7.692 7.692 7.379 0.313 RESID 17 (G): N 108.978 108.978 106.671 2.307 RESID 17 (G): CA 45.130 45.130 45.018 0.112 RESID 17 (G): H 9.094 9.094 8.666 0.428 RESID 18 (R): N 115.194 115.194 119.859 -4.665 RESID 18 (R): CA 56.180 56.180 56.281 -0.101 RESID 18 (R): H 8.473 8.473 7.565 0.908 RESID 19 (A): N 123.894 123.894 122.932 0.962 RESID 19 (A): CA 51.704 51.704 52.215 -0.511 RESID 19 (A): H 8.773 8.773 8.065 0.708 RESID 20 (S): N 116.692 116.692 117.918 -1.226 RESID 20 (S): CA 56.681 56.681 56.578 0.103 RESID 20 (S): H 8.589 8.589 8.294 0.295 RESID 21 (C): N 125.273 125.273 125.272 0.001 RESID 21 (C): CA 57.694 57.694 59.468 -1.774 RESID 21 (C): H 8.043 8.043 8.707 -0.663 RESID 22 (K): N 128.187 128.187 129.056 -0.869 RESID 22 (K): CA 55.880 55.880 57.630 -1.750 RESID 22 (K): H 8.556 8.556 8.182 0.374 RESID 23 (K): N 121.212 121.212 119.062 2.150 RESID 23 (K): CA 57.076 57.076 58.041 -0.965 RESID 23 (K): H 8.954 8.954 7.875 1.079 RESID 24 (C): N 116.990 116.990 116.906 0.084 RESID 24 (C): CA 58.788 58.788 57.852 0.936 RESID 24 (C): H 8.159 8.159 8.143 0.016 RESID 25 (S): N 116.069 116.069 113.942 2.127 RESID 25 (S): CA 61.034 61.034 60.214 0.820 RESID 25 (S): H 8.079 8.079 8.262 -0.183 RESID 26 (E): N 120.600 120.600 122.471 -1.871 RESID 26 (E): CA 55.136 55.136 56.768 -1.632 RESID 26 (E): H 8.249 8.249 7.558 0.691 RESID 27 (S): N 116.320 116.320 115.780 0.540 RESID 27 (S): CA 58.834 58.834 58.775 0.059 RESID 27 (S): H 8.712 8.712 8.653 0.059 RESID 28 (I): N 126.595 126.595 123.536 3.059 RESID 28 (I): CA 58.173 58.173 58.660 -0.487 RESID 28 (I): H 8.420 8.420 9.042 -0.622 RESID 29 (P): CA 62.579 62.579 62.183 0.396 RESID 30 (K): N 125.063 125.063 123.396 1.667 RESID 30 (K): CA 58.209 58.209 58.398 -0.189 RESID 30 (K): H 8.712 8.712 8.287 0.425 RESID 31 (D): N 120.020 120.020 120.024 -0.004 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.916 0.215 RESID 32 (S): N 115.746 115.746 114.658 1.088 RESID 32 (S): CA 58.427 58.427 58.342 0.085 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.527 -2.430 RESID 33 (L): CA 55.794 55.794 55.414 0.380 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.468 0.120 RESID 34 (R): CA 53.495 53.495 54.077 -0.582 RESID 34 (R): H 9.076 9.076 8.590 0.486 RESID 35 (M): N 118.607 118.607 119.338 -0.731 RESID 35 (M): CA 53.003 53.003 54.378 -1.375 RESID 35 (M): H 8.521 8.521 8.645 -0.124 RESID 36 (A): N 123.494 123.494 122.037 1.457 RESID 36 (A): CA 49.299 49.299 50.019 -0.720 RESID 36 (A): H 9.440 9.440 8.787 0.653 RESID 37 (I): N 116.136 116.136 121.951 -5.815 RESID 37 (I): CA 59.805 59.805 59.593 0.212 RESID 37 (I): H 7.849 7.849 7.993 -0.144 RESID 38 (M): N 125.094 125.094 128.595 -3.501 RESID 38 (M): CA 52.292 52.292 56.778 -4.486 RESID 38 (M): H 8.242 8.242 8.523 -0.281 RESID 39 (V): N 121.400 121.400 119.745 1.655 RESID 39 (V): CA 59.383 59.383 61.181 -1.798 RESID 39 (V): H 8.523 8.523 7.926 0.597 RESID 40 (Q): N 123.935 123.935 126.413 -2.478 RESID 40 (Q): CA 55.578 55.578 55.772 -0.194 RESID 40 (Q): H 8.402 8.402 8.890 -0.488 RESID 42 (P): CA 62.881 62.881 64.388 -1.507 RESID 43 (M): N 116.094 116.094 115.960 0.134 RESID 43 (M): CA 55.596 55.596 55.729 -0.133 RESID 43 (M): H 8.014 8.014 7.788 0.226 RESID 44 (F): N 115.285 115.285 112.999 2.286 RESID 44 (F): CA 54.826 54.826 55.596 -0.770 RESID 44 (F): H 7.038 7.038 7.072 -0.034 RESID 45 (D): N 118.794 118.794 122.276 -3.482 RESID 45 (D): CA 53.162 53.162 55.468 -2.307 RESID 45 (D): H 8.373 8.373 8.682 -0.309 RESID 46 (G): N 110.990 110.990 110.772 0.218 RESID 46 (G): CA 44.234 44.234 44.821 -0.587 RESID 46 (G): H 7.382 7.382 8.054 -0.672 RESID 47 (K): N 116.894 116.894 120.892 -3.998 RESID 47 (K): CA 54.030 54.030 55.185 -1.155 RESID 47 (K): H 8.049 8.049 8.021 0.028 RESID 48 (V): N 116.436 116.436 124.423 -7.987 RESID 48 (V): CA 56.703 56.703 58.789 -2.086 RESID 48 (V): H 8.920 8.920 8.927 -0.007 RESID 49 (P): CA 61.596 61.596 61.364 0.232 RESID 50 (H): N 124.294 124.294 123.122 1.172 RESID 50 (H): CA 53.907 53.907 55.091 -1.184 RESID 50 (H): H 8.678 8.678 7.629 1.049 RESID 51 (W): N 121.479 121.479 124.412 -2.933 RESID 51 (W): CA 57.129 57.129 56.806 0.324 RESID 51 (W): H 8.756 8.756 8.166 0.590 RESID 52 (Y): N 114.163 114.163 115.634 -1.471 RESID 52 (Y): CA 56.066 56.066 57.390 -1.324 RESID 52 (Y): H 9.313 9.313 9.193 0.120 RESID 53 (H): N 118.763 118.763 120.697 -1.934 RESID 53 (H): CA 59.604 59.604 58.172 1.432 RESID 53 (H): H 8.838 8.838 8.417 0.421 RESID 54 (F): N 123.038 123.038 124.327 -1.289 RESID 54 (F): CA 63.458 63.458 62.480 0.978 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.956 -5.978 RESID 55 (S): CA 61.219 61.219 61.681 -0.462 RESID 55 (S): H 9.170 9.170 8.650 0.520 RESID 56 (C): N 119.739 119.739 121.586 -1.847 RESID 56 (C): CA 62.790 62.790 62.280 0.510 RESID 56 (C): H 7.016 7.016 8.311 -1.295 RESID 57 (F): N 117.761 117.761 121.707 -3.946 RESID 57 (F): CA 60.929 60.929 61.687 -0.758 RESID 57 (F): H 8.017 8.017 8.137 -0.120 RESID 58 (W): N 114.702 114.702 114.539 0.163 RESID 58 (W): CA 56.453 56.453 57.972 -1.519 RESID 58 (W): H 6.496 6.496 7.555 -1.059 RESID 59 (K): N 117.393 117.393 118.484 -1.091 RESID 59 (K): CA 56.514 56.514 57.908 -1.394 RESID 59 (K): H 7.539 7.539 7.540 -0.001 RESID 60 (V): N 114.682 114.682 118.213 -3.531 RESID 60 (V): CA 62.105 62.105 62.419 -0.314 RESID 60 (V): H 7.072 7.072 7.404 -0.332 RESID 61 (G): N 105.827 105.827 106.893 -1.066 RESID 61 (G): CA 45.394 45.394 44.620 0.774 RESID 61 (G): H 7.428 7.428 7.471 -0.043 RESID 62 (H): N 119.294 119.294 121.453 -2.159 RESID 62 (H): CA 55.540 55.540 56.436 -0.896 RESID 62 (H): H 7.560 7.560 7.443 0.117 RESID 63 (S): N 116.800 116.800 117.281 -0.481 RESID 63 (S): CA 57.052 57.052 57.858 -0.806 RESID 63 (S): H 8.374 8.374 8.226 0.148 RESID 64 (I): N 125.724 125.724 124.188 1.536 RESID 64 (I): CA 60.192 60.192 61.285 -1.093 RESID 64 (I): H 8.765 8.765 8.727 0.038 RESID 65 (R): N 126.352 126.352 126.965 -0.613 RESID 65 (R): CA 56.787 56.787 56.445 0.342 RESID 65 (R): H 8.989 8.989 8.871 0.118 RESID 66 (H): N 115.852 115.852 116.742 -0.890 RESID 66 (H): CA 51.801 51.801 52.573 -0.772 RESID 66 (H): H 8.828 8.828 7.879 0.949 RESID 67 (P): CA 65.218 65.218 65.290 -0.072 RESID 68 (D): N 110.757 110.757 116.513 -5.756 RESID 68 (D): CA 54.924 54.924 56.458 -1.534 RESID 68 (D): H 8.534 8.534 8.337 0.197 RESID 69 (V): N 114.622 114.622 113.349 1.273 RESID 69 (V): CA 62.228 62.228 63.678 -1.450 RESID 69 (V): H 7.165 7.165 7.176 -0.011 RESID 70 (E): N 115.759 115.759 118.376 -2.617 RESID 70 (E): CA 57.436 57.436 57.510 -0.074 RESID 70 (E): H 7.841 7.841 7.814 0.027 RESID 71 (V): N 117.015 117.015 118.868 -1.853 RESID 71 (V): CA 60.245 60.245 61.044 -0.799 RESID 71 (V): H 7.807 7.807 7.897 -0.090 RESID 72 (D): N 131.432 131.432 128.688 2.744 RESID 72 (D): CA 55.707 55.707 55.299 0.408 RESID 72 (D): H 9.015 9.015 8.933 0.082 RESID 73 (G): N 112.946 112.946 113.485 -0.539 RESID 73 (G): CA 44.920 44.920 46.144 -1.224 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.134 -0.601 RESID 74 (F): CA 62.193 62.193 61.705 0.488 RESID 74 (F): H 7.634 7.634 7.683 -0.049 RESID 75 (S): N 109.154 109.154 112.701 -3.547 RESID 75 (S): CA 60.174 60.174 60.663 -0.490 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.128 -1.128 RESID 76 (E): CA 55.987 55.987 56.294 -0.307 RESID 76 (E): H 7.404 7.404 7.529 -0.125 RESID 77 (L): N 118.235 118.235 119.922 -1.687 RESID 77 (L): CA 53.829 53.829 54.761 -0.932 RESID 77 (L): H 7.058 7.058 7.284 -0.226 RESID 78 (R): N 120.006 120.006 120.744 -0.738 RESID 78 (R): CA 57.014 57.014 56.661 0.353 RESID 78 (R): H 8.618 8.618 8.417 0.201 RESID 79 (W): N 124.564 124.564 124.725 -0.161 RESID 79 (W): CA 61.693 61.693 60.921 0.772 RESID 79 (W): H 9.117 9.117 9.067 0.050 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.521 -0.700 RESID 80 (D): H 9.008 9.008 8.712 0.296 RESID 81 (D): N 119.725 119.725 120.684 -0.959 RESID 81 (D): CA 56.611 56.611 56.925 -0.314 RESID 81 (D): H 7.212 7.212 7.697 -0.485 RESID 82 (Q): N 121.276 121.276 119.128 2.148 RESID 82 (Q): CA 59.376 59.376 58.927 0.449 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.644 -3.901 RESID 83 (Q): CA 57.550 57.550 58.095 -0.545 RESID 83 (Q): H 7.598 7.598 7.686 -0.088 RESID 84 (K): N 120.052 120.052 121.430 -1.378 RESID 84 (K): CA 59.337 59.337 60.056 -0.719 RESID 84 (K): H 7.580 7.580 8.125 -0.545 RESID 85 (V): N 121.053 121.053 118.989 2.064 RESID 85 (V): CA 67.173 67.173 67.770 -0.597 RESID 85 (V): H 8.460 8.460 8.170 0.290 RESID 86 (K): N 118.221 118.221 120.470 -2.249 RESID 86 (K): CA 60.312 60.312 60.237 0.075 RESID 86 (K): H 8.280 8.280 8.026 0.254 RESID 87 (K): N 117.522 117.522 119.028 -1.506 RESID 87 (K): CA 58.507 58.507 59.686 -1.179 RESID 87 (K): H 8.643 8.643 8.302 0.341 RESID 88 (T): N 116.017 116.017 115.570 0.447 RESID 88 (T): CA 66.081 66.081 66.127 -0.046 RESID 88 (T): H 7.837 7.837 8.160 -0.323 RESID 89 (A): N 123.210 123.210 121.810 1.400 RESID 89 (A): CA 54.197 54.197 54.520 -0.323 RESID 89 (A): H 7.830 7.830 7.645 0.185 RESID 90 (E): N 116.765 116.765 119.544 -2.779 RESID 90 (E): CA 57.866 57.866 58.143 -0.277 RESID 90 (E): H 7.712 7.712 7.461 0.251 RESID 91 (A): N 120.568 120.568 122.516 -1.948 RESID 91 (A): CA 52.512 52.512 52.505 0.007 RESID 91 (A): H 7.473 7.473 7.708 -0.235 RESID 92 (G): N 106.372 106.372 105.503 0.869 RESID 92 (G): CA 45.200 45.200 44.164 1.036 RESID 92 (G): H 7.896 7.896 8.526 -0.630 RESID 93 (G): N 106.355 106.355 106.077 0.278 RESID 93 (G): CA 44.404 44.404 45.972 -1.568 RESID 93 (G): H 7.772 7.772 8.467 -0.695 RESID 94 (V): N 118.147 118.147 119.917 -1.770 RESID 94 (V): CA 61.921 61.921 64.116 -2.195 RESID 94 (V): H 7.838 7.838 8.098 -0.260 RESID 95 (T): N 116.905 116.905 114.595 2.310 RESID 95 (T): CA 61.544 61.544 65.053 -3.509 RESID 95 (T): H 8.147 8.147 7.967 0.180 RESID 96 (G): N 110.815 110.815 109.703 1.112 RESID 96 (G): CA 44.858 44.858 45.475 -0.617 RESID 96 (G): H 8.318 8.318 8.482 -0.164 RESID 97 (K): N 120.781 120.781 122.416 -1.635 RESID 97 (K): CA 55.966 55.966 55.596 0.370 RESID 97 (K): H 8.245 8.245 7.981 0.264 RESID 98 (G): N 109.911 109.911 108.607 1.304 RESID 98 (G): CA 45.016 45.016 44.893 0.123 RESID 98 (G): H 8.485 8.485 7.692 0.793 RESID 99 (Q): N 119.745 119.745 117.683 2.062 RESID 99 (Q): CA 55.478 55.478 55.152 0.326 RESID 99 (Q): H 8.291 8.291 8.395 -0.104 RESID 100 (D): N 120.767 120.767 119.072 1.695 RESID 100 (D): CA 54.258 54.258 53.665 0.593 RESID 100 (D): H 8.372 8.372 7.900 0.472 RESID 101 (G): N 108.642 108.642 110.375 -1.733 RESID 101 (G): CA 45.087 45.087 45.152 -0.065 RESID 101 (G): H 8.273 8.273 8.497 -0.224 RESID 102 (I): N 119.653 119.653 124.257 -4.604 RESID 102 (I): CA 61.114 61.114 61.420 -0.306 RESID 102 (I): H 7.990 7.990 8.342 -0.352 RESID 103 (G): N 112.288 112.288 113.822 -1.534 RESID 103 (G): CA 44.990 44.990 44.790 0.200 RESID 103 (G): H 8.517 8.517 8.442 0.075 RESID 104 (S): N 115.552 115.552 119.227 -3.675 RESID 104 (S): CA 58.120 58.120 57.577 0.543 RESID 104 (S): H 8.163 8.163 8.671 -0.508 RESID 105 (K): N 122.601 122.601 127.075 -4.474 RESID 105 (K): CA 56.058 56.058 56.679 -0.622 RESID 105 (K): H 8.337 8.337 8.510 -0.173 RESID 106 (A): N 124.219 124.219 128.275 -4.056 RESID 106 (A): CA 52.213 52.213 52.786 -0.573 RESID 106 (A): H 8.153 8.153 8.671 -0.518 RESID 107 (E): N 119.472 119.472 119.226 0.246 RESID 107 (E): CA 55.794 55.794 56.506 -0.712 RESID 107 (E): H 8.239 8.239 8.434 -0.195 RESID 108 (K): N 123.677 123.677 119.807 3.870 RESID 108 (K): CA 56.383 56.383 56.278 0.105 RESID 108 (K): H 8.605 8.605 8.043 0.562 RESID 109 (T): N 115.958 115.958 118.533 -2.575 RESID 109 (T): CA 62.041 62.041 61.507 0.534 RESID 109 (T): H 8.021 8.021 8.323 -0.302 RESID 110 (L): N 127.056 127.056 126.860 0.196 RESID 110 (L): CA 54.258 54.258 55.198 -0.940 RESID 110 (L): H 8.920 8.920 8.409 0.511 RESID 111 (G): N 106.863 106.863 107.763 -0.900 RESID 111 (G): CA 45.622 45.622 45.274 0.348 RESID 111 (G): H 8.418 8.418 8.518 -0.100 RESID 112 (D): N 115.365 115.365 119.905 -4.540 RESID 112 (D): CA 53.565 53.565 53.993 -0.429 RESID 112 (D): H 8.680 8.680 8.180 0.500 RESID 113 (F): N 115.749 115.749 118.373 -2.624 RESID 113 (F): CA 56.112 56.112 55.909 0.203 RESID 113 (F): H 7.232 7.232 7.601 -0.369 RESID 114 (A): N 123.603 123.603 124.335 -0.732 RESID 114 (A): CA 50.537 50.537 50.459 0.078 RESID 114 (A): H 8.392 8.392 8.863 -0.471 RESID 115 (A): N 118.473 118.473 122.504 -4.031 RESID 115 (A): CA 50.203 50.203 50.755 -0.552 RESID 115 (A): H 8.616 8.616 8.543 0.073 RESID 116 (E): N 114.847 114.847 121.076 -6.229 RESID 116 (E): CA 54.311 54.311 54.908 -0.597 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.130 -2.831 RESID 117 (Y): CA 57.752 57.752 58.103 -0.351 RESID 117 (Y): H 7.921 7.921 8.427 -0.506 RESID 118 (A): N 124.586 124.586 126.353 -1.767 RESID 118 (A): CA 53.372 53.372 52.794 0.578 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.132 -2.280 RESID 119 (K): CA 58.120 58.120 58.622 -0.502 RESID 119 (K): H 6.659 6.659 8.651 -1.992 RESID 120 (S): N 112.350 112.350 108.473 3.877 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.591 -4.597 RESID 122 (R): CA 56.532 56.532 56.386 0.146 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.222 3.772 RESID 123 (S): CA 57.611 57.611 57.910 -0.299 RESID 123 (S): H 9.424 9.424 7.668 1.756 RESID 124 (T): N 118.394 118.394 114.731 3.663 RESID 124 (T): CA 61.652 61.652 61.812 -0.160 RESID 124 (T): H 8.685 8.685 7.898 0.787 RESID 125 (C): N 126.502 126.502 126.577 -0.075 RESID 125 (C): CA 57.197 57.197 58.589 -1.392 RESID 125 (C): H 8.332 8.332 8.564 -0.232 RESID 126 (K): N 128.394 128.394 127.612 0.782 RESID 126 (K): CA 55.136 55.136 56.494 -1.358 RESID 126 (K): H 8.638 8.638 8.015 0.623 RESID 127 (G): N 111.594 111.594 107.453 4.141 RESID 127 (G): CA 45.534 45.534 46.022 -0.487 RESID 127 (G): H 9.154 9.154 7.671 1.483 RESID 128 (C): N 119.591 119.591 117.539 2.052 RESID 128 (C): CA 58.163 58.163 57.392 0.771 RESID 128 (C): H 8.103 8.103 7.694 0.409 RESID 129 (M): N 117.296 117.296 117.441 -0.145 RESID 129 (M): CA 56.505 56.505 56.610 -0.105 RESID 129 (M): H 8.163 8.163 8.243 -0.080 RESID 130 (E): N 119.063 119.063 119.986 -0.923 RESID 130 (E): CA 54.534 54.534 55.708 -1.174 RESID 130 (E): H 8.310 8.310 7.487 0.823 RESID 131 (K): N 119.472 119.472 122.770 -3.298 RESID 131 (K): CA 56.014 56.014 56.892 -0.879 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.690 -2.449 RESID 132 (I): CA 60.376 60.376 60.908 -0.532 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.185 1.745 RESID 133 (E): CA 56.198 56.198 55.112 1.085 RESID 133 (E): H 8.721 8.721 8.564 0.157 RESID 134 (K): N 122.211 122.211 123.438 -1.227 RESID 134 (K): CA 57.971 57.971 58.099 -0.128 RESID 134 (K): H 8.273 8.273 8.598 -0.325 RESID 135 (G): N 113.703 113.703 115.039 -1.336 RESID 135 (G): CA 44.779 44.779 44.796 -0.017 RESID 135 (G): H 8.810 8.810 8.799 0.011 RESID 136 (Q): N 118.199 118.199 120.877 -2.678 RESID 136 (Q): CA 54.504 54.504 56.219 -1.715 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.092 -0.456 RESID 137 (V): CA 64.089 64.089 63.604 0.485 RESID 137 (V): H 8.846 8.846 8.721 0.125 RESID 138 (R): N 121.470 121.470 124.589 -3.119 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.553 0.370 RESID 139 (L): N 121.615 121.615 121.769 -0.154 RESID 139 (L): CA 52.424 52.424 53.153 -0.729 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 113.010 2.756 RESID 140 (S): CA 54.504 54.504 57.153 -2.649 RESID 140 (S): H 9.278 9.278 8.808 0.470 RESID 141 (K): N 118.714 118.714 121.398 -2.684 RESID 141 (K): CA 54.680 54.680 54.792 -0.112 RESID 141 (K): H 7.840 7.840 8.349 -0.509 RESID 142 (K): N 126.494 126.494 127.576 -1.082 RESID 142 (K): CA 54.522 54.522 57.541 -3.019 RESID 142 (K): H 8.063 8.063 8.684 -0.621 RESID 143 (M): N 119.894 119.894 123.040 -3.146 RESID 143 (M): CA 54.675 54.675 54.387 0.288 RESID 143 (M): H 8.804 8.804 8.691 0.113 RESID 144 (V): N 122.028 122.028 120.772 1.256 RESID 144 (V): CA 61.645 61.645 61.567 0.078 RESID 144 (V): H 8.193 8.193 8.487 -0.294 RESID 145 (D): N 131.694 131.694 127.959 3.735 RESID 145 (D): CA 50.326 50.326 50.953 -0.627 RESID 145 (D): H 9.811 9.811 8.538 1.273 RESID 146 (P): HA 4.108 4.108 4.245 -0.137 RESID 146 (P): CA 64.107 64.107 64.513 -0.406 RESID 147 (E): N 115.294 115.294 115.014 0.280 RESID 147 (E): CA 56.541 56.541 57.451 -0.910 RESID 147 (E): H 8.320 8.320 8.420 -0.100 RESID 148 (K): N 117.929 117.929 119.605 -1.676 RESID 148 (K): CA 53.097 53.097 53.379 -0.282 RESID 148 (K): H 7.660 7.660 7.236 0.424 RESID 149 (P): HA 4.233 4.233 4.350 -0.117 RESID 149 (P): CA 64.886 64.886 64.473 0.413 RESID 150 (Q): N 119.531 119.531 116.063 3.468 RESID 150 (Q): CA 56.883 56.883 57.346 -0.463 RESID 150 (Q): H 9.378 9.378 8.205 1.173 RESID 151 (L): N 117.441 117.441 117.764 -0.323 RESID 151 (L): CA 54.333 54.333 55.288 -0.955 RESID 151 (L): H 7.142 7.142 7.464 -0.322 RESID 152 (G): N 103.991 103.991 105.460 -1.469 RESID 152 (G): CA 44.272 44.272 44.718 -0.446 RESID 152 (G): H 7.441 7.441 7.456 -0.015 RESID 153 (M): N 120.094 120.094 119.258 0.836 RESID 153 (M): CA 55.456 55.456 56.456 -1.000 RESID 153 (M): H 8.224 8.224 8.577 -0.353 RESID 154 (I): N 121.419 121.419 125.095 -3.676 RESID 154 (I): CA 58.867 58.867 59.170 -0.303 RESID 154 (I): H 8.168 8.168 8.998 -0.830 RESID 155 (D): N 118.739 118.739 128.769 -10.030 RESID 155 (D): CA 55.803 55.803 54.525 1.278 RESID 155 (D): H 7.966 7.966 8.622 -0.656 RESID 156 (R): N 123.603 123.603 124.310 -0.707 RESID 156 (R): CA 54.689 54.689 55.049 -0.360 RESID 156 (R): H 7.803 7.803 8.193 -0.390 RESID 157 (W): N 122.394 122.394 125.920 -3.526 RESID 157 (W): CA 56.769 56.769 56.462 0.307 RESID 157 (W): H 8.527 8.527 8.258 0.269 RESID 158 (Y): N 114.400 114.400 114.366 0.034 RESID 158 (Y): CA 56.389 56.389 57.858 -1.468 RESID 158 (Y): H 9.752 9.752 9.106 0.646 RESID 159 (H): N 120.603 120.603 121.400 -0.797 RESID 159 (H): CA 57.330 57.330 55.460 1.870 RESID 159 (H): H 9.511 9.511 8.252 1.259 RESID 160 (P): HA 4.096 4.096 4.186 -0.090 RESID 160 (P): CA 67.118 67.118 65.697 1.421 RESID 161 (G): N 102.275 102.275 107.731 -5.456 RESID 161 (G): CA 46.543 46.543 47.162 -0.619 RESID 161 (G): H 9.233 9.233 8.635 0.598 RESID 162 (C): N 122.207 122.207 121.621 0.586 RESID 162 (C): CA 62.166 62.166 62.292 -0.126 RESID 162 (C): H 7.172 7.172 8.199 -1.027 RESID 163 (F): N 123.835 123.835 121.006 2.829 RESID 163 (F): CA 60.820 60.820 61.729 -0.909 RESID 163 (F): H 8.659 8.659 8.627 0.032 RESID 164 (V): N 115.858 115.858 119.571 -3.713 RESID 164 (V): CA 66.673 66.673 66.582 0.091 RESID 164 (V): H 8.235 8.235 8.346 -0.111 RESID 165 (K): N 118.473 118.473 119.699 -1.226 RESID 165 (K): CA 58.727 58.727 59.299 -0.572 RESID 165 (K): H 7.511 7.511 7.948 -0.437 RESID 166 (N): N 115.649 115.649 115.720 -0.071 RESID 166 (N): CA 52.635 52.635 52.664 -0.029 RESID 166 (N): H 7.171 7.171 7.402 -0.231 RESID 167 (R): N 119.145 119.145 120.062 -0.917 RESID 167 (R): CA 60.481 60.481 60.085 0.396 RESID 167 (R): H 7.119 7.119 7.488 -0.369 RESID 168 (E): N 118.509 118.509 119.503 -0.994 RESID 168 (E): CA 59.103 59.103 59.488 -0.385 RESID 168 (E): H 8.424 8.424 8.539 -0.115 RESID 169 (E): N 122.739 122.739 120.306 2.433 RESID 169 (E): CA 58.892 58.892 58.439 0.453 RESID 169 (E): H 8.395 8.395 8.475 -0.080 RESID 170 (L): N 115.955 115.955 116.443 -0.488 RESID 170 (L): CA 54.925 54.925 54.816 0.109 RESID 170 (L): H 7.761 7.761 7.687 0.074 RESID 171 (G): N 106.618 106.618 105.895 0.723 RESID 171 (G): CA 45.188 45.188 45.643 -0.455 RESID 171 (G): H 7.734 7.734 7.577 0.157 RESID 172 (F): N 123.738 123.738 121.281 2.457 RESID 172 (F): CA 57.734 57.734 56.042 1.692 RESID 172 (F): H 8.125 8.125 8.128 -0.003 RESID 173 (R): N 126.794 126.794 125.267 1.527 RESID 173 (R): CA 55.154 55.154 56.019 -0.865 RESID 173 (R): H 5.925 5.925 7.642 -1.717 RESID 174 (P): HA 4.175 4.175 4.509 -0.334 RESID 174 (P): CA 65.163 65.163 65.253 -0.090 RESID 175 (E): N 112.619 112.619 116.946 -4.327 RESID 175 (E): CA 56.944 56.944 56.965 -0.021 RESID 175 (E): H 8.966 8.966 8.467 0.499 RESID 176 (Y): N 122.386 122.386 119.459 2.927 RESID 176 (Y): CA 52.993 52.993 58.839 -5.846 RESID 176 (Y): H 7.514 7.514 7.101 0.413 RESID 177 (S): N 112.252 112.252 116.682 -4.430 RESID 177 (S): CA 55.415 55.415 56.061 -0.646 RESID 177 (S): H 8.126 8.126 9.656 -1.530 RESID 178 (A): N 121.897 121.897 124.340 -2.443 RESID 178 (A): CA 53.959 53.959 55.354 -1.395 RESID 178 (A): H 8.449 8.449 8.540 -0.091 RESID 179 (S): N 106.363 106.363 111.393 -5.030 RESID 179 (S): CA 58.892 58.892 59.809 -0.916 RESID 179 (S): H 7.450 7.450 8.238 -0.788 RESID 180 (Q): N 118.340 118.340 119.470 -1.130 RESID 180 (Q): CA 55.953 55.953 55.727 0.225 RESID 180 (Q): H 7.598 7.598 7.272 0.326 RESID 181 (L): N 119.508 119.508 121.500 -1.992 RESID 181 (L): CA 55.136 55.136 55.252 -0.116 RESID 181 (L): H 7.652 7.652 7.502 0.150 RESID 182 (K): N 128.519 128.519 125.098 3.421 RESID 182 (K): CA 58.640 58.640 58.043 0.597 RESID 182 (K): H 9.088 9.088 8.716 0.372 RESID 183 (G): N 113.965 113.965 114.960 -0.995 RESID 183 (G): CA 44.902 44.902 45.398 -0.496 RESID 183 (G): H 8.929 8.929 8.707 0.222 RESID 184 (F): N 122.827 122.827 123.299 -0.472 RESID 184 (F): CA 61.614 61.614 62.008 -0.394 RESID 184 (F): H 8.162 8.162 8.185 -0.023 RESID 185 (S): N 107.653 107.653 114.550 -6.897 RESID 185 (S): CA 60.578 60.578 61.419 -0.841 RESID 185 (S): H 8.495 8.495 8.944 -0.449 RESID 186 (L): N 119.838 119.838 120.979 -1.141 RESID 186 (L): CA 54.698 54.698 54.438 0.260 RESID 186 (L): H 7.401 7.401 7.389 0.012 RESID 187 (L): N 118.799 118.799 120.084 -1.285 RESID 187 (L): CA 54.130 54.130 53.761 0.369 RESID 187 (L): H 7.232 7.232 7.480 -0.248 RESID 188 (A): N 122.252 122.252 124.068 -1.816 RESID 188 (A): CA 51.748 51.748 52.143 -0.395 RESID 188 (A): H 8.753 8.753 8.394 0.359 RESID 189 (T): N 118.939 118.939 117.796 1.143 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.545 0.315 RESID 190 (E): N 118.485 118.485 120.263 -1.778 RESID 190 (E): CA 59.648 59.648 60.000 -0.352 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.267 -0.686 RESID 191 (D): CA 57.005 57.005 57.299 -0.294 RESID 191 (D): H 7.103 7.103 7.738 -0.635 RESID 192 (K): N 120.596 120.596 119.777 0.819 RESID 192 (K): CA 60.087 60.087 59.714 0.373 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.676 -3.876 RESID 193 (E): CA 58.510 58.510 59.368 -0.859 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.123 -0.312 RESID 194 (A): H 7.627 7.627 7.696 -0.069 RESID 195 (L): N 118.009 118.009 118.844 -0.835 RESID 195 (L): CA 57.254 57.254 57.835 -0.581 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.269 -0.350 RESID 196 (K): CA 59.454 59.454 59.615 -0.161 RESID 196 (K): H 8.421 8.421 8.159 0.262 RESID 197 (K): N 115.298 115.298 118.995 -3.697 RESID 197 (K): CA 58.085 58.085 59.014 -0.929 RESID 197 (K): H 7.322 7.322 7.826 -0.504 RESID 198 (Q): N 115.826 115.826 117.163 -1.337 RESID 198 (Q): CA 57.281 57.281 57.239 0.042 RESID 198 (Q): H 7.315 7.315 7.686 -0.371 RESID 199 (L): N 117.828 117.828 122.493 -4.665 RESID 199 (L): CA 51.380 51.380 52.079 -0.699 RESID 199 (L): H 8.025 8.025 8.279 -0.254 RESID 200 (P): CA 63.527 63.527 64.032 -0.505 RESID 201 (G): N 108.409 108.409 107.247 1.162 RESID 201 (G): CA 44.297 44.297 45.437 -1.140 RESID 201 (G): H 8.370 8.370 8.690 -0.320 RESID 202 (V): N 120.044 120.044 119.494 0.550 RESID 202 (V): CA 61.298 61.298 62.435 -1.137 RESID 202 (V): H 8.050 8.050 7.896 0.154 RESID 203 (K): N 124.891 124.891 127.317 -2.426 RESID 203 (K): CA 55.636 55.636 56.062 -0.426 RESID 203 (K): H 8.350 8.350 8.022 0.328 RESID 204 (S): N 117.895 117.895 118.405 -0.510 RESID 204 (S): CA 57.849 57.849 57.827 0.022 RESID 204 (S): H 8.375 8.375 8.716 -0.341 RESID 205 (E): N 123.136 123.136 122.400 0.736 RESID 205 (E): CA 56.237 56.237 56.274 -0.037 RESID 205 (E): H 8.516 8.516 8.344 0.172 RESID 206 (G): N 109.546 109.546 112.344 -2.798 RESID 206 (G): CA 44.867 44.867 44.918 -0.051 RESID 206 (G): H 8.378 8.378 8.232 0.146 RESID 207 (K): N 120.795 120.795 120.996 -0.201 RESID 207 (K): CA 55.675 55.675 55.441 0.234 RESID 207 (K): H 8.120 8.120 8.120 -0.000 RESID 208 (R): N 122.719 122.719 120.461 2.258 RESID 208 (R): CA 55.610 55.610 55.902 -0.292 RESID 208 (R): H 8.403 8.403 8.453 -0.050 RESID 209 (K): N 122.771 122.771 119.834 2.937 RESID 209 (K): CA 56.294 56.294 55.860 0.434 RESID 209 (K): H 8.344 8.344 7.919 0.425 RESID 210 (G): N 110.488 110.488 109.827 0.661 RESID 210 (G): CA 45.060 45.060 44.796 0.264 RESID 210 (G): H 8.587 8.587 8.144 0.443 RESID 211 (D): N 120.011 120.011 121.774 -1.763 RESID 211 (D): CA 53.933 53.933 54.712 -0.779 RESID 211 (D): H 8.192 8.192 8.419 -0.227 RESID 212 (E): N 120.328 120.328 116.818 3.510 RESID 212 (E): CA 56.435 56.435 56.446 -0.011 RESID 212 (E): H 8.386 8.386 8.201 0.185 RESID 213 (V): N 119.504 119.504 121.458 -1.954 RESID 213 (V): CA 61.539 61.539 61.562 -0.023 RESID 213 (V): H 8.070 8.070 8.256 -0.186 N HA C CA CB H RESID 4 (S): 3.343 ----- ----- -0.023 ----- 0.058 RESID 5 (S): 1.987 ----- ----- -1.130 ----- -0.026 RESID 6 (D): 1.411 ----- ----- -0.200 ----- -0.213 RESID 7 (K): -0.288 ----- ----- -1.107 ----- 0.587 RESID 8 (L): 2.017 ----- ----- 0.515 ----- 0.126 RESID 9 (Y): -5.420 ----- ----- -2.115 ----- -0.772 RESID 10 (R): 0.314 ----- ----- -0.660 ----- -0.525 RESID 11 (V): -1.855 ----- ----- -1.539 ----- 0.105 RESID 12 (E): -4.943 ----- ----- -0.516 ----- 0.030 RESID 13 (Y): -1.896 ----- ----- -0.635 ----- -0.557 RESID 14 (A): -1.772 ----- ----- 0.870 ----- 0.647 RESID 15 (K): -1.789 ----- ----- -0.478 ----- -1.949 RESID 16 (S): 3.791 ----- ----- 0.040 ----- 0.313 RESID 17 (G): 2.307 ----- ----- 0.112 ----- 0.428 RESID 18 (R): -4.665 ----- ----- -0.101 ----- 0.908 RESID 19 (A): 0.962 ----- ----- -0.511 ----- 0.708 RESID 20 (S): -1.226 ----- ----- 0.103 ----- 0.295 RESID 21 (C): 0.001 ----- ----- -1.774 ----- -0.663 RESID 22 (K): -0.869 ----- ----- -1.750 ----- 0.374 RESID 23 (K): 2.150 ----- ----- -0.965 ----- 1.079 RESID 24 (C): 0.084 ----- ----- 0.936 ----- 0.016 RESID 25 (S): 2.127 ----- ----- 0.820 ----- -0.183 RESID 26 (E): -1.871 ----- ----- -1.632 ----- 0.691 RESID 27 (S): 0.540 ----- ----- 0.059 ----- 0.059 RESID 28 (I): 3.059 ----- ----- -0.487 ----- -0.622 RESID 29 (P): ----- ----- ----- 0.396 ----- ----- RESID 30 (K): 1.667 ----- ----- -0.189 ----- 0.425 RESID 31 (D): -0.004 ----- ----- 1.101 ----- 0.215 RESID 32 (S): 1.088 ----- ----- 0.085 ----- 0.134 RESID 33 (L): -2.430 ----- ----- 0.380 ----- 0.097 RESID 34 (R): 0.120 ----- ----- -0.582 ----- 0.486 RESID 35 (M): -0.731 ----- ----- -1.375 ----- -0.124 RESID 36 (A): 1.457 ----- ----- -0.720 ----- 0.653 RESID 37 (I): -5.815 ----- ----- 0.212 ----- -0.144 RESID 38 (M): -3.501 ----- ----- -4.486 ----- -0.281 RESID 39 (V): 1.655 ----- ----- -1.798 ----- 0.597 RESID 40 (Q): -2.478 ----- ----- -0.194 ----- -0.488 RESID 42 (P): ----- ----- ----- -1.507 ----- ----- RESID 43 (M): 0.134 ----- ----- -0.133 ----- 0.226 RESID 44 (F): 2.286 ----- ----- -0.770 ----- -0.034 RESID 45 (D): -3.482 ----- ----- -2.307 ----- -0.309 RESID 46 (G): 0.218 ----- ----- -0.587 ----- -0.672 RESID 47 (K): -3.998 ----- ----- -1.155 ----- 0.028 RESID 48 (V): -7.987 ----- ----- -2.086 ----- -0.007 RESID 49 (P): ----- ----- ----- 0.232 ----- ----- RESID 50 (H): 1.172 ----- ----- -1.184 ----- 1.049 RESID 51 (W): -2.933 ----- ----- 0.324 ----- 0.590 RESID 52 (Y): -1.471 ----- ----- -1.324 ----- 0.120 RESID 53 (H): -1.934 ----- ----- 1.432 ----- 0.421 RESID 54 (F): -1.289 ----- ----- 0.978 ----- 0.209 RESID 55 (S): -5.978 ----- ----- -0.462 ----- 0.520 RESID 56 (C): -1.847 ----- ----- 0.510 ----- -1.295 RESID 57 (F): -3.946 ----- ----- -0.758 ----- -0.120 RESID 58 (W): 0.163 ----- ----- -1.519 ----- -1.059 RESID 59 (K): -1.091 ----- ----- -1.394 ----- -0.001 RESID 60 (V): -3.531 ----- ----- -0.314 ----- -0.332 RESID 61 (G): -1.066 ----- ----- 0.774 ----- -0.043 RESID 62 (H): -2.159 ----- ----- -0.896 ----- 0.117 RESID 63 (S): -0.481 ----- ----- -0.806 ----- 0.148 RESID 64 (I): 1.536 ----- ----- -1.093 ----- 0.038 RESID 65 (R): -0.613 ----- ----- 0.342 ----- 0.118 RESID 66 (H): -0.890 ----- ----- -0.772 ----- 0.949 RESID 67 (P): ----- ----- ----- -0.072 ----- ----- RESID 68 (D): -5.756 ----- ----- -1.534 ----- 0.197 RESID 69 (V): 1.273 ----- ----- -1.450 ----- -0.011 RESID 70 (E): -2.617 ----- ----- -0.074 ----- 0.027 RESID 71 (V): -1.853 ----- ----- -0.799 ----- -0.090 RESID 72 (D): 2.744 ----- ----- 0.408 ----- 0.082 RESID 73 (G): -0.539 ----- ----- -1.224 ----- -0.082 RESID 74 (F): -0.601 ----- ----- 0.488 ----- -0.049 RESID 75 (S): -3.547 ----- ----- -0.490 ----- -0.154 RESID 76 (E): -1.128 ----- ----- -0.307 ----- -0.125 RESID 77 (L): -1.687 ----- ----- -0.932 ----- -0.226 RESID 78 (R): -0.738 ----- ----- 0.353 ----- 0.201 RESID 79 (W): -0.161 ----- ----- 0.772 ----- 0.050 RESID 80 (D): -0.341 ----- ----- -0.700 ----- 0.296 RESID 81 (D): -0.959 ----- ----- -0.314 ----- -0.485 RESID 82 (Q): 2.148 ----- ----- 0.449 ----- 0.370 RESID 83 (Q): -3.901 ----- ----- -0.545 ----- -0.088 RESID 84 (K): -1.378 ----- ----- -0.719 ----- -0.545 RESID 85 (V): 2.064 ----- ----- -0.597 ----- 0.290 RESID 86 (K): -2.249 ----- ----- 0.075 ----- 0.254 RESID 87 (K): -1.506 ----- ----- -1.179 ----- 0.341 RESID 88 (T): 0.447 ----- ----- -0.046 ----- -0.323 RESID 89 (A): 1.400 ----- ----- -0.323 ----- 0.185 RESID 90 (E): -2.779 ----- ----- -0.277 ----- 0.251 RESID 91 (A): -1.948 ----- ----- 0.007 ----- -0.235 RESID 92 (G): 0.869 ----- ----- 1.036 ----- -0.630 RESID 93 (G): 0.278 ----- ----- -1.568 ----- -0.695 RESID 94 (V): -1.770 ----- ----- -2.195 ----- -0.260 RESID 95 (T): 2.310 ----- ----- -3.509 ----- 0.180 RESID 96 (G): 1.112 ----- ----- -0.617 ----- -0.164 RESID 97 (K): -1.635 ----- ----- 0.370 ----- 0.264 RESID 98 (G): 1.304 ----- ----- 0.123 ----- 0.793 RESID 99 (Q): 2.062 ----- ----- 0.326 ----- -0.104 RESID 100 (D): 1.695 ----- ----- 0.593 ----- 0.472 RESID 101 (G): -1.733 ----- ----- -0.065 ----- -0.224 RESID 102 (I): -4.604 ----- ----- -0.306 ----- -0.352 RESID 103 (G): -1.534 ----- ----- 0.200 ----- 0.075 RESID 104 (S): -3.675 ----- ----- 0.543 ----- -0.508 RESID 105 (K): -4.474 ----- ----- -0.622 ----- -0.173 RESID 106 (A): -4.056 ----- ----- -0.573 ----- -0.518 RESID 107 (E): 0.246 ----- ----- -0.712 ----- -0.195 RESID 108 (K): 3.870 ----- ----- 0.105 ----- 0.562 RESID 109 (T): -2.575 ----- ----- 0.534 ----- -0.302 RESID 110 (L): 0.196 ----- ----- -0.940 ----- 0.511 RESID 111 (G): -0.900 ----- ----- 0.348 ----- -0.100 RESID 112 (D): -4.540 ----- ----- -0.429 ----- 0.500 RESID 113 (F): -2.624 ----- ----- 0.203 ----- -0.369 RESID 114 (A): -0.732 ----- ----- 0.078 ----- -0.471 RESID 115 (A): -4.031 ----- ----- -0.552 ----- 0.073 RESID 116 (E): -6.229 ----- ----- -0.597 ----- 0.347 RESID 117 (Y): -2.831 ----- ----- -0.351 ----- -0.506 RESID 118 (A): -1.767 ----- ----- 0.578 ----- 0.590 RESID 119 (K): -2.280 ----- ----- -0.502 ----- -1.992 RESID 120 (S): 3.877 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.597 ----- ----- 0.146 ----- 1.112 RESID 123 (S): 3.772 ----- ----- -0.299 ----- 1.756 RESID 124 (T): 3.663 ----- ----- -0.160 ----- 0.787 RESID 125 (C): -0.075 ----- ----- -1.392 ----- -0.232 RESID 126 (K): 0.782 ----- ----- -1.358 ----- 0.623 RESID 127 (G): 4.141 ----- ----- -0.487 ----- 1.483 RESID 128 (C): 2.052 ----- ----- 0.771 ----- 0.409 RESID 129 (M): -0.145 ----- ----- -0.105 ----- -0.080 RESID 130 (E): -0.923 ----- ----- -1.174 ----- 0.823 RESID 131 (K): -3.298 ----- ----- -0.879 ----- 0.010 RESID 132 (I): -2.449 ----- ----- -0.532 ----- 0.148 RESID 133 (E): 1.745 ----- ----- 1.085 ----- 0.157 RESID 134 (K): -1.227 ----- ----- -0.128 ----- -0.325 RESID 135 (G): -1.336 ----- ----- -0.017 ----- 0.011 RESID 136 (Q): -2.678 ----- ----- -1.715 ----- -0.193 RESID 137 (V): -0.456 ----- ----- 0.485 ----- 0.125 RESID 138 (R): -3.119 ----- ----- -0.988 ----- 0.370 RESID 139 (L): -0.154 ----- ----- -0.729 ----- 0.181 RESID 140 (S): 2.756 ----- ----- -2.649 ----- 0.470 RESID 141 (K): -2.684 ----- ----- -0.112 ----- -0.509 RESID 142 (K): -1.082 ----- ----- -3.019 ----- -0.621 RESID 143 (M): -3.146 ----- ----- 0.288 ----- 0.113 RESID 144 (V): 1.256 ----- ----- 0.078 ----- -0.294 RESID 145 (D): 3.735 ----- ----- -0.627 ----- 1.273 RESID 146 (P): ----- -0.137 ----- -0.406 ----- ----- RESID 147 (E): 0.280 ----- ----- -0.910 ----- -0.100 RESID 148 (K): -1.676 ----- ----- -0.282 ----- 0.424 RESID 149 (P): ----- -0.117 ----- 0.413 ----- ----- RESID 150 (Q): 3.468 ----- ----- -0.463 ----- 1.173 RESID 151 (L): -0.323 ----- ----- -0.955 ----- -0.322 RESID 152 (G): -1.469 ----- ----- -0.446 ----- -0.015 RESID 153 (M): 0.836 ----- ----- -1.000 ----- -0.353 RESID 154 (I): -3.676 ----- ----- -0.303 ----- -0.830 RESID 155 (D): -10.030 ----- ----- 1.278 ----- -0.656 RESID 156 (R): -0.707 ----- ----- -0.360 ----- -0.390 RESID 157 (W): -3.526 ----- ----- 0.307 ----- 0.269 RESID 158 (Y): 0.034 ----- ----- -1.468 ----- 0.646 RESID 159 (H): -0.797 ----- ----- 1.870 ----- 1.259 RESID 160 (P): ----- -0.090 ----- 1.421 ----- ----- RESID 161 (G): -5.456 ----- ----- -0.619 ----- 0.598 RESID 162 (C): 0.586 ----- ----- -0.126 ----- -1.027 RESID 163 (F): 2.829 ----- ----- -0.909 ----- 0.032 RESID 164 (V): -3.713 ----- ----- 0.091 ----- -0.111 RESID 165 (K): -1.226 ----- ----- -0.572 ----- -0.437 RESID 166 (N): -0.071 ----- ----- -0.029 ----- -0.231 RESID 167 (R): -0.917 ----- ----- 0.396 ----- -0.369 RESID 168 (E): -0.994 ----- ----- -0.385 ----- -0.115 RESID 169 (E): 2.433 ----- ----- 0.453 ----- -0.080 RESID 170 (L): -0.488 ----- ----- 0.109 ----- 0.074 RESID 171 (G): 0.723 ----- ----- -0.455 ----- 0.157 RESID 172 (F): 2.457 ----- ----- 1.692 ----- -0.003 RESID 173 (R): 1.527 ----- ----- -0.865 ----- -1.717 RESID 174 (P): ----- -0.334 ----- -0.090 ----- ----- RESID 175 (E): -4.327 ----- ----- -0.021 ----- 0.499 RESID 176 (Y): 2.927 ----- ----- -5.846 ----- 0.413 RESID 177 (S): -4.430 ----- ----- -0.646 ----- -1.530 RESID 178 (A): -2.443 ----- ----- -1.395 ----- -0.091 RESID 179 (S): -5.030 ----- ----- -0.916 ----- -0.788 RESID 180 (Q): -1.130 ----- ----- 0.225 ----- 0.326 RESID 181 (L): -1.992 ----- ----- -0.116 ----- 0.150 RESID 182 (K): 3.421 ----- ----- 0.597 ----- 0.372 RESID 183 (G): -0.995 ----- ----- -0.496 ----- 0.222 RESID 184 (F): -0.472 ----- ----- -0.394 ----- -0.023 RESID 185 (S): -6.897 ----- ----- -0.841 ----- -0.449 RESID 186 (L): -1.141 ----- ----- 0.260 ----- 0.012 RESID 187 (L): -1.285 ----- ----- 0.369 ----- -0.248 RESID 188 (A): -1.816 ----- ----- -0.395 ----- 0.359 RESID 189 (T): 1.143 ----- ----- -0.268 ----- 0.315 RESID 190 (E): -1.778 ----- ----- -0.352 ----- 0.854 RESID 191 (D): -0.686 ----- ----- -0.294 ----- -0.635 RESID 192 (K): 0.819 ----- ----- 0.373 ----- 0.344 RESID 193 (E): -3.876 ----- ----- -0.859 ----- 0.075 RESID 194 (A): -0.704 ----- ----- -0.312 ----- -0.069 RESID 195 (L): -0.835 ----- ----- -0.581 ----- 0.361 RESID 196 (K): -0.350 ----- ----- -0.161 ----- 0.262 RESID 197 (K): -3.697 ----- ----- -0.929 ----- -0.504 RESID 198 (Q): -1.337 ----- ----- 0.042 ----- -0.371 RESID 199 (L): -4.665 ----- ----- -0.699 ----- -0.254 RESID 200 (P): ----- ----- ----- -0.505 ----- ----- RESID 201 (G): 1.162 ----- ----- -1.140 ----- -0.320 RESID 202 (V): 0.550 ----- ----- -1.137 ----- 0.154 RESID 203 (K): -2.426 ----- ----- -0.426 ----- 0.328 RESID 204 (S): -0.510 ----- ----- 0.022 ----- -0.341 RESID 205 (E): 0.736 ----- ----- -0.037 ----- 0.172 RESID 206 (G): -2.798 ----- ----- -0.051 ----- 0.146 RESID 207 (K): -0.201 ----- ----- 0.234 ----- -0.000 RESID 208 (R): 2.258 ----- ----- -0.292 ----- -0.050 RESID 209 (K): 2.937 ----- ----- 0.434 ----- 0.425 RESID 210 (G): 0.661 ----- ----- 0.264 ----- 0.443 RESID 211 (D): -1.763 ----- ----- -0.779 ----- -0.227 RESID 212 (E): 3.510 ----- ----- -0.011 ----- 0.185 RESID 213 (V): -1.954 ----- ----- -0.023 ----- -0.186 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 199 Average Difference: 0.860 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 4 Average Difference: 0.169 +/- 0.112 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: 1.015 ppm Count: 209 Average Difference: 0.407 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 199 Average Difference: -0.030 +/- 0.535 ppm ############################################################################ For conformer 77: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.811 -0.762 RESID 4 (S): N 117.200 117.200 113.474 3.726 RESID 4 (S): CA 58.033 58.033 58.433 -0.400 RESID 4 (S): H 8.517 8.517 7.929 0.588 RESID 5 (S): N 117.200 117.200 118.129 -0.929 RESID 5 (S): CA 57.862 57.862 58.246 -0.384 RESID 5 (S): H 8.360 8.360 8.232 0.128 RESID 6 (D): N 122.367 122.367 121.096 1.271 RESID 6 (D): CA 53.834 53.834 53.856 -0.022 RESID 6 (D): H 8.319 8.319 8.367 -0.048 RESID 7 (K): N 120.499 120.499 121.104 -0.605 RESID 7 (K): CA 55.812 55.812 56.999 -1.187 RESID 7 (K): H 8.147 8.147 7.994 0.153 RESID 8 (L): N 123.053 123.053 122.296 0.757 RESID 8 (L): CA 55.461 55.461 55.310 0.151 RESID 8 (L): H 8.763 8.763 8.742 0.021 RESID 9 (Y): N 110.539 110.539 115.902 -5.363 RESID 9 (Y): CA 53.925 53.925 56.072 -2.147 RESID 9 (Y): H 6.704 6.704 7.448 -0.744 RESID 10 (R): N 120.781 120.781 120.515 0.266 RESID 10 (R): CA 54.084 54.084 54.759 -0.675 RESID 10 (R): H 8.290 8.290 8.845 -0.555 RESID 11 (V): N 122.794 122.794 124.678 -1.884 RESID 11 (V): CA 58.094 58.094 59.655 -1.561 RESID 11 (V): H 8.878 8.878 8.785 0.093 RESID 12 (E): N 119.267 119.267 124.244 -4.977 RESID 12 (E): CA 54.241 54.241 54.762 -0.521 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.288 -1.905 RESID 13 (Y): CA 56.812 56.812 57.447 -0.635 RESID 13 (Y): H 7.798 7.798 8.364 -0.566 RESID 14 (A): N 125.582 125.582 127.355 -1.773 RESID 14 (A): CA 53.921 53.921 53.054 0.867 RESID 14 (A): H 9.433 9.433 8.792 0.641 RESID 15 (K): N 121.794 121.794 123.589 -1.795 RESID 15 (K): CA 58.186 58.186 58.672 -0.486 RESID 15 (K): H 6.651 6.651 8.603 -1.952 RESID 16 (S): N 112.794 112.794 109.014 3.780 RESID 16 (S): CA 56.576 56.576 56.543 0.033 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.688 2.290 RESID 17 (G): CA 45.130 45.130 45.021 0.109 RESID 17 (G): H 9.094 9.094 8.668 0.426 RESID 18 (R): N 115.194 115.194 119.861 -4.667 RESID 18 (R): CA 56.180 56.180 56.318 -0.138 RESID 18 (R): H 8.473 8.473 7.582 0.891 RESID 19 (A): N 123.894 123.894 122.902 0.992 RESID 19 (A): CA 51.704 51.704 52.200 -0.496 RESID 19 (A): H 8.773 8.773 8.064 0.709 RESID 20 (S): N 116.692 116.692 117.955 -1.263 RESID 20 (S): CA 56.681 56.681 56.657 0.024 RESID 20 (S): H 8.589 8.589 8.296 0.293 RESID 21 (C): N 125.273 125.273 125.204 0.069 RESID 21 (C): CA 57.694 57.694 59.459 -1.765 RESID 21 (C): H 8.043 8.043 8.716 -0.673 RESID 22 (K): N 128.187 128.187 129.204 -1.017 RESID 22 (K): CA 55.880 55.880 57.587 -1.707 RESID 22 (K): H 8.556 8.556 8.148 0.408 RESID 23 (K): N 121.212 121.212 119.120 2.092 RESID 23 (K): CA 57.076 57.076 58.044 -0.968 RESID 23 (K): H 8.954 8.954 7.860 1.094 RESID 24 (C): N 116.990 116.990 116.885 0.105 RESID 24 (C): CA 58.788 58.788 57.852 0.936 RESID 24 (C): H 8.159 8.159 8.130 0.029 RESID 25 (S): N 116.069 116.069 113.923 2.146 RESID 25 (S): CA 61.034 61.034 60.210 0.824 RESID 25 (S): H 8.079 8.079 8.254 -0.175 RESID 26 (E): N 120.600 120.600 122.471 -1.871 RESID 26 (E): CA 55.136 55.136 56.766 -1.630 RESID 26 (E): H 8.249 8.249 7.551 0.698 RESID 27 (S): N 116.320 116.320 115.776 0.544 RESID 27 (S): CA 58.834 58.834 58.786 0.048 RESID 27 (S): H 8.712 8.712 8.652 0.060 RESID 28 (I): N 126.595 126.595 123.547 3.048 RESID 28 (I): CA 58.173 58.173 58.666 -0.493 RESID 28 (I): H 8.420 8.420 9.040 -0.620 RESID 29 (P): CA 62.579 62.579 62.180 0.399 RESID 30 (K): N 125.063 125.063 123.416 1.647 RESID 30 (K): CA 58.209 58.209 58.401 -0.192 RESID 30 (K): H 8.712 8.712 8.291 0.421 RESID 31 (D): N 120.020 120.020 120.026 -0.006 RESID 31 (D): CA 57.374 57.374 56.268 1.106 RESID 31 (D): H 9.131 9.131 8.918 0.213 RESID 32 (S): N 115.746 115.746 114.677 1.069 RESID 32 (S): CA 58.427 58.427 58.352 0.075 RESID 32 (S): H 7.906 7.906 7.772 0.134 RESID 33 (L): N 123.097 123.097 125.536 -2.439 RESID 33 (L): CA 55.794 55.794 55.417 0.377 RESID 33 (L): H 8.808 8.808 8.712 0.096 RESID 34 (R): N 124.588 124.588 124.470 0.118 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.598 0.478 RESID 35 (M): N 118.607 118.607 119.354 -0.747 RESID 35 (M): CA 53.003 53.003 54.408 -1.405 RESID 35 (M): H 8.521 8.521 8.664 -0.143 RESID 36 (A): N 123.494 123.494 122.113 1.381 RESID 36 (A): CA 49.299 49.299 50.063 -0.764 RESID 36 (A): H 9.440 9.440 8.838 0.602 RESID 37 (I): N 116.136 116.136 122.189 -6.053 RESID 37 (I): CA 59.805 59.805 59.692 0.113 RESID 37 (I): H 7.849 7.849 8.082 -0.233 RESID 38 (M): N 125.094 125.094 129.284 -4.190 RESID 38 (M): CA 52.292 52.292 56.607 -4.315 RESID 38 (M): H 8.242 8.242 8.523 -0.281 RESID 39 (V): N 121.400 121.400 116.513 4.887 RESID 39 (V): CA 59.383 59.383 59.229 0.154 RESID 39 (V): H 8.523 8.523 8.135 0.388 RESID 40 (Q): N 123.935 123.935 124.991 -1.056 RESID 40 (Q): CA 55.578 55.578 56.262 -0.684 RESID 40 (Q): H 8.402 8.402 8.634 -0.232 RESID 42 (P): CA 62.881 62.881 64.788 -1.907 RESID 43 (M): N 116.094 116.094 116.326 -0.232 RESID 43 (M): CA 55.596 55.596 55.855 -0.259 RESID 43 (M): H 8.014 8.014 7.652 0.362 RESID 44 (F): N 115.285 115.285 115.105 0.180 RESID 44 (F): CA 54.826 54.826 55.017 -0.191 RESID 44 (F): H 7.038 7.038 7.053 -0.016 RESID 45 (D): N 118.794 118.794 121.543 -2.749 RESID 45 (D): CA 53.162 53.162 54.984 -1.822 RESID 45 (D): H 8.373 8.373 8.697 -0.324 RESID 46 (G): N 110.990 110.990 109.151 1.839 RESID 46 (G): CA 44.234 44.234 44.650 -0.416 RESID 46 (G): H 7.382 7.382 8.002 -0.620 RESID 47 (K): N 116.894 116.894 121.683 -4.789 RESID 47 (K): CA 54.030 54.030 55.260 -1.230 RESID 47 (K): H 8.049 8.049 8.326 -0.277 RESID 48 (V): N 116.436 116.436 124.754 -8.318 RESID 48 (V): CA 56.703 56.703 59.150 -2.446 RESID 48 (V): H 8.920 8.920 8.736 0.184 RESID 49 (P): CA 61.596 61.596 61.419 0.177 RESID 50 (H): N 124.294 124.294 123.061 1.233 RESID 50 (H): CA 53.907 53.907 55.090 -1.183 RESID 50 (H): H 8.678 8.678 7.633 1.045 RESID 51 (W): N 121.479 121.479 124.454 -2.975 RESID 51 (W): CA 57.129 57.129 56.827 0.302 RESID 51 (W): H 8.756 8.756 8.189 0.567 RESID 52 (Y): N 114.163 114.163 115.672 -1.509 RESID 52 (Y): CA 56.066 56.066 57.383 -1.317 RESID 52 (Y): H 9.313 9.313 9.205 0.108 RESID 53 (H): N 118.763 118.763 120.686 -1.923 RESID 53 (H): CA 59.604 59.604 58.145 1.459 RESID 53 (H): H 8.838 8.838 8.411 0.427 RESID 54 (F): N 123.038 123.038 124.308 -1.270 RESID 54 (F): CA 63.458 63.458 62.474 0.984 RESID 54 (F): H 8.501 8.501 8.292 0.209 RESID 55 (S): N 108.978 108.978 114.952 -5.974 RESID 55 (S): CA 61.219 61.219 61.673 -0.454 RESID 55 (S): H 9.170 9.170 8.644 0.526 RESID 56 (C): N 119.739 119.739 121.568 -1.829 RESID 56 (C): CA 62.790 62.790 62.244 0.546 RESID 56 (C): H 7.016 7.016 8.292 -1.276 RESID 57 (F): N 117.761 117.761 121.655 -3.894 RESID 57 (F): CA 60.929 60.929 61.606 -0.677 RESID 57 (F): H 8.017 8.017 8.114 -0.097 RESID 58 (W): N 114.702 114.702 114.037 0.665 RESID 58 (W): CA 56.453 56.453 57.953 -1.500 RESID 58 (W): H 6.496 6.496 7.475 -0.979 RESID 59 (K): N 117.393 117.393 118.198 -0.805 RESID 59 (K): CA 56.514 56.514 57.656 -1.142 RESID 59 (K): H 7.539 7.539 7.544 -0.005 RESID 60 (V): N 114.682 114.682 117.696 -3.014 RESID 60 (V): CA 62.105 62.105 62.811 -0.706 RESID 60 (V): H 7.072 7.072 7.313 -0.241 RESID 61 (G): N 105.827 105.827 106.879 -1.052 RESID 61 (G): CA 45.394 45.394 44.570 0.824 RESID 61 (G): H 7.428 7.428 7.441 -0.013 RESID 62 (H): N 119.294 119.294 121.629 -2.335 RESID 62 (H): CA 55.540 55.540 55.718 -0.178 RESID 62 (H): H 7.560 7.560 7.351 0.209 RESID 63 (S): N 116.800 116.800 118.012 -1.212 RESID 63 (S): CA 57.052 57.052 57.816 -0.764 RESID 63 (S): H 8.374 8.374 8.560 -0.186 RESID 64 (I): N 125.724 125.724 121.506 4.218 RESID 64 (I): CA 60.192 60.192 61.016 -0.824 RESID 64 (I): H 8.765 8.765 8.789 -0.024 RESID 65 (R): N 126.352 126.352 126.133 0.219 RESID 65 (R): CA 56.787 56.787 56.829 -0.042 RESID 65 (R): H 8.989 8.989 8.805 0.184 RESID 66 (H): N 115.852 115.852 117.272 -1.420 RESID 66 (H): CA 51.801 51.801 52.835 -1.034 RESID 66 (H): H 8.828 8.828 7.768 1.060 RESID 67 (P): CA 65.218 65.218 65.313 -0.095 RESID 68 (D): N 110.757 110.757 116.121 -5.364 RESID 68 (D): CA 54.924 54.924 56.376 -1.452 RESID 68 (D): H 8.534 8.534 8.331 0.203 RESID 69 (V): N 114.622 114.622 113.253 1.369 RESID 69 (V): CA 62.228 62.228 63.297 -1.069 RESID 69 (V): H 7.165 7.165 7.178 -0.013 RESID 70 (E): N 115.759 115.759 118.390 -2.631 RESID 70 (E): CA 57.436 57.436 57.498 -0.062 RESID 70 (E): H 7.841 7.841 7.819 0.022 RESID 71 (V): N 117.015 117.015 118.893 -1.878 RESID 71 (V): CA 60.245 60.245 61.051 -0.806 RESID 71 (V): H 7.807 7.807 7.902 -0.095 RESID 72 (D): N 131.432 131.432 128.658 2.774 RESID 72 (D): CA 55.707 55.707 55.210 0.497 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.506 -0.560 RESID 73 (G): CA 44.920 44.920 46.142 -1.222 RESID 73 (G): H 8.675 8.675 8.757 -0.082 RESID 74 (F): N 122.533 122.533 123.154 -0.621 RESID 74 (F): CA 62.193 62.193 61.708 0.485 RESID 74 (F): H 7.634 7.634 7.687 -0.053 RESID 75 (S): N 109.154 109.154 112.689 -3.535 RESID 75 (S): CA 60.174 60.174 60.664 -0.490 RESID 75 (S): H 8.686 8.686 8.841 -0.155 RESID 76 (E): N 118.000 118.000 119.133 -1.133 RESID 76 (E): CA 55.987 55.987 56.290 -0.303 RESID 76 (E): H 7.404 7.404 7.531 -0.127 RESID 77 (L): N 118.235 118.235 119.937 -1.702 RESID 77 (L): CA 53.829 53.829 54.764 -0.936 RESID 77 (L): H 7.058 7.058 7.288 -0.230 RESID 78 (R): N 120.006 120.006 120.752 -0.746 RESID 78 (R): CA 57.014 57.014 56.654 0.360 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.728 -0.164 RESID 79 (W): CA 61.693 61.693 60.931 0.763 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.823 -0.338 RESID 80 (D): CA 56.821 56.821 57.524 -0.703 RESID 80 (D): H 9.008 9.008 8.715 0.293 RESID 81 (D): N 119.725 119.725 120.693 -0.968 RESID 81 (D): CA 56.611 56.611 56.933 -0.322 RESID 81 (D): H 7.212 7.212 7.700 -0.488 RESID 82 (Q): N 121.276 121.276 119.132 2.144 RESID 82 (Q): CA 59.376 59.376 58.930 0.446 RESID 82 (Q): H 8.113 8.113 7.743 0.370 RESID 83 (Q): N 114.743 114.743 118.643 -3.900 RESID 83 (Q): CA 57.550 57.550 58.101 -0.551 RESID 83 (Q): H 7.598 7.598 7.689 -0.091 RESID 84 (K): N 120.052 120.052 121.422 -1.370 RESID 84 (K): CA 59.337 59.337 60.052 -0.715 RESID 84 (K): H 7.580 7.580 8.124 -0.544 RESID 85 (V): N 121.053 121.053 118.994 2.059 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.172 0.288 RESID 86 (K): N 118.221 118.221 120.472 -2.251 RESID 86 (K): CA 60.312 60.312 60.240 0.072 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 119.025 -1.503 RESID 87 (K): CA 58.507 58.507 59.651 -1.144 RESID 87 (K): H 8.643 8.643 8.296 0.347 RESID 88 (T): N 116.017 116.017 115.726 0.291 RESID 88 (T): CA 66.081 66.081 65.752 0.329 RESID 88 (T): H 7.837 7.837 8.101 -0.264 RESID 89 (A): N 123.210 123.210 121.136 2.074 RESID 89 (A): CA 54.197 54.197 54.305 -0.108 RESID 89 (A): H 7.830 7.830 7.593 0.237 RESID 90 (E): N 116.765 116.765 119.273 -2.508 RESID 90 (E): CA 57.866 57.866 58.055 -0.189 RESID 90 (E): H 7.712 7.712 7.498 0.214 RESID 91 (A): N 120.568 120.568 122.096 -1.528 RESID 91 (A): CA 52.512 52.512 53.235 -0.723 RESID 91 (A): H 7.473 7.473 7.844 -0.371 RESID 92 (G): N 106.372 106.372 108.291 -1.919 RESID 92 (G): CA 45.200 45.200 45.729 -0.529 RESID 92 (G): H 7.896 7.896 8.376 -0.480 RESID 93 (G): N 106.355 106.355 109.405 -3.050 RESID 93 (G): CA 44.404 44.404 44.871 -0.467 RESID 93 (G): H 7.772 7.772 8.406 -0.634 RESID 94 (V): N 118.147 118.147 123.160 -5.013 RESID 94 (V): CA 61.921 61.921 62.344 -0.423 RESID 94 (V): H 7.838 7.838 7.896 -0.058 RESID 95 (T): N 116.905 116.905 119.042 -2.137 RESID 95 (T): CA 61.544 61.544 62.029 -0.485 RESID 95 (T): H 8.147 8.147 8.471 -0.324 RESID 96 (G): N 110.815 110.815 110.777 0.038 RESID 96 (G): CA 44.858 44.858 45.159 -0.301 RESID 96 (G): H 8.318 8.318 8.078 0.240 RESID 97 (K): N 120.781 120.781 119.615 1.166 RESID 97 (K): CA 55.966 55.966 57.556 -1.591 RESID 97 (K): H 8.245 8.245 8.959 -0.714 RESID 98 (G): N 109.911 109.911 108.371 1.540 RESID 98 (G): CA 45.016 45.016 45.297 -0.281 RESID 98 (G): H 8.485 8.485 7.652 0.833 RESID 99 (Q): N 119.745 119.745 119.540 0.205 RESID 99 (Q): CA 55.478 55.478 56.538 -1.060 RESID 99 (Q): H 8.291 8.291 8.148 0.143 RESID 100 (D): N 120.767 120.767 123.266 -2.499 RESID 100 (D): CA 54.258 54.258 53.944 0.314 RESID 100 (D): H 8.372 8.372 8.537 -0.165 RESID 101 (G): N 108.642 108.642 109.528 -0.886 RESID 101 (G): CA 45.087 45.087 44.809 0.278 RESID 101 (G): H 8.273 8.273 8.036 0.237 RESID 102 (I): N 119.653 119.653 120.392 -0.739 RESID 102 (I): CA 61.114 61.114 61.261 -0.147 RESID 102 (I): H 7.990 7.990 7.923 0.067 RESID 103 (G): N 112.288 112.288 106.906 5.382 RESID 103 (G): CA 44.990 44.990 44.109 0.881 RESID 103 (G): H 8.517 8.517 8.123 0.394 RESID 104 (S): N 115.552 115.552 118.604 -3.052 RESID 104 (S): CA 58.120 58.120 59.805 -1.685 RESID 104 (S): H 8.163 8.163 8.747 -0.584 RESID 105 (K): N 122.601 122.601 120.721 1.880 RESID 105 (K): CA 56.058 56.058 56.078 -0.020 RESID 105 (K): H 8.337 8.337 8.214 0.123 RESID 106 (A): N 124.219 124.219 122.004 2.215 RESID 106 (A): CA 52.213 52.213 51.786 0.427 RESID 106 (A): H 8.153 8.153 7.694 0.459 RESID 107 (E): N 119.472 119.472 119.200 0.272 RESID 107 (E): CA 55.794 55.794 57.454 -1.660 RESID 107 (E): H 8.239 8.239 8.654 -0.415 RESID 108 (K): N 123.677 123.677 117.283 6.394 RESID 108 (K): CA 56.383 56.383 56.502 -0.119 RESID 108 (K): H 8.605 8.605 8.358 0.247 RESID 109 (T): N 115.958 115.958 113.988 1.970 RESID 109 (T): CA 62.041 62.041 61.319 0.722 RESID 109 (T): H 8.021 8.021 7.536 0.485 RESID 110 (L): N 127.056 127.056 127.041 0.015 RESID 110 (L): CA 54.258 54.258 55.302 -1.044 RESID 110 (L): H 8.920 8.920 8.398 0.522 RESID 111 (G): N 106.863 106.863 107.757 -0.894 RESID 111 (G): CA 45.622 45.622 45.133 0.489 RESID 111 (G): H 8.418 8.418 8.589 -0.171 RESID 112 (D): N 115.365 115.365 116.807 -1.442 RESID 112 (D): CA 53.565 53.565 53.474 0.090 RESID 112 (D): H 8.680 8.680 7.975 0.705 RESID 113 (F): N 115.749 115.749 119.397 -3.648 RESID 113 (F): CA 56.112 56.112 56.148 -0.035 RESID 113 (F): H 7.232 7.232 7.434 -0.202 RESID 114 (A): N 123.603 123.603 124.645 -1.042 RESID 114 (A): CA 50.537 50.537 50.414 0.123 RESID 114 (A): H 8.392 8.392 8.877 -0.485 RESID 115 (A): N 118.473 118.473 122.535 -4.062 RESID 115 (A): CA 50.203 50.203 50.757 -0.554 RESID 115 (A): H 8.616 8.616 8.546 0.070 RESID 116 (E): N 114.847 114.847 121.113 -6.266 RESID 116 (E): CA 54.311 54.311 54.901 -0.590 RESID 116 (E): H 8.695 8.695 8.348 0.347 RESID 117 (Y): N 117.299 117.299 120.138 -2.839 RESID 117 (Y): CA 57.752 57.752 58.105 -0.353 RESID 117 (Y): H 7.921 7.921 8.432 -0.511 RESID 118 (A): N 124.586 124.586 126.324 -1.738 RESID 118 (A): CA 53.372 53.372 52.788 0.584 RESID 118 (A): H 9.290 9.290 8.700 0.590 RESID 119 (K): N 121.852 121.852 124.140 -2.288 RESID 119 (K): CA 58.120 58.120 58.630 -0.510 RESID 119 (K): H 6.659 6.659 8.652 -1.993 RESID 120 (S): N 112.350 112.350 108.469 3.881 RESID 120 (S): CA 56.997 56.997 57.285 -0.288 RESID 120 (S): H 7.548 7.548 7.384 0.164 RESID 122 (R): N 114.994 114.994 119.600 -4.606 RESID 122 (R): CA 56.532 56.532 56.378 0.154 RESID 122 (R): H 8.653 8.653 7.541 1.112 RESID 123 (S): N 119.994 119.994 116.225 3.769 RESID 123 (S): CA 57.611 57.611 57.913 -0.302 RESID 123 (S): H 9.424 9.424 7.670 1.754 RESID 124 (T): N 118.394 118.394 114.742 3.652 RESID 124 (T): CA 61.652 61.652 61.807 -0.155 RESID 124 (T): H 8.685 8.685 7.900 0.785 RESID 125 (C): N 126.502 126.502 126.573 -0.071 RESID 125 (C): CA 57.197 57.197 58.597 -1.400 RESID 125 (C): H 8.332 8.332 8.561 -0.229 RESID 126 (K): N 128.394 128.394 127.623 0.771 RESID 126 (K): CA 55.136 55.136 56.498 -1.362 RESID 126 (K): H 8.638 8.638 8.123 0.515 RESID 127 (G): N 111.594 111.594 107.467 4.127 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.662 1.492 RESID 128 (C): N 119.591 119.591 117.533 2.058 RESID 128 (C): CA 58.163 58.163 57.391 0.772 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.439 -0.143 RESID 129 (M): CA 56.505 56.505 56.619 -0.114 RESID 129 (M): H 8.163 8.163 8.239 -0.076 RESID 130 (E): N 119.063 119.063 119.982 -0.919 RESID 130 (E): CA 54.534 54.534 55.699 -1.165 RESID 130 (E): H 8.310 8.310 7.486 0.824 RESID 131 (K): N 119.472 119.472 122.739 -3.267 RESID 131 (K): CA 56.014 56.014 56.891 -0.877 RESID 131 (K): H 8.625 8.625 8.615 0.010 RESID 132 (I): N 124.241 124.241 126.680 -2.439 RESID 132 (I): CA 60.376 60.376 60.900 -0.524 RESID 132 (I): H 8.119 8.119 7.971 0.148 RESID 133 (E): N 128.930 128.930 127.191 1.739 RESID 133 (E): CA 56.198 56.198 55.123 1.075 RESID 133 (E): H 8.721 8.721 8.565 0.156 RESID 134 (K): N 122.211 122.211 123.453 -1.242 RESID 134 (K): CA 57.971 57.971 58.102 -0.131 RESID 134 (K): H 8.273 8.273 8.601 -0.328 RESID 135 (G): N 113.703 113.703 115.046 -1.343 RESID 135 (G): CA 44.779 44.779 44.793 -0.014 RESID 135 (G): H 8.810 8.810 8.798 0.012 RESID 136 (Q): N 118.199 118.199 120.888 -2.689 RESID 136 (Q): CA 54.504 54.504 56.217 -1.713 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.092 -0.456 RESID 137 (V): CA 64.089 64.089 63.606 0.483 RESID 137 (V): H 8.846 8.846 8.720 0.126 RESID 138 (R): N 121.470 121.470 124.588 -3.118 RESID 138 (R): CA 53.214 53.214 54.206 -0.992 RESID 138 (R): H 8.923 8.923 8.551 0.372 RESID 139 (L): N 121.615 121.615 121.756 -0.141 RESID 139 (L): CA 52.424 52.424 53.144 -0.720 RESID 139 (L): H 9.080 9.080 8.899 0.181 RESID 140 (S): N 115.766 115.766 112.650 3.116 RESID 140 (S): CA 54.504 54.504 57.254 -2.750 RESID 140 (S): H 9.278 9.278 8.756 0.522 RESID 141 (K): N 118.714 118.714 124.990 -6.276 RESID 141 (K): CA 54.680 54.680 54.595 0.085 RESID 141 (K): H 7.840 7.840 8.283 -0.443 RESID 142 (K): N 126.494 126.494 126.863 -0.369 RESID 142 (K): CA 54.522 54.522 57.434 -2.912 RESID 142 (K): H 8.063 8.063 8.331 -0.268 RESID 143 (M): N 119.894 119.894 125.138 -5.244 RESID 143 (M): CA 54.675 54.675 54.863 -0.188 RESID 143 (M): H 8.804 8.804 8.822 -0.018 RESID 144 (V): N 122.028 122.028 121.975 0.053 RESID 144 (V): CA 61.645 61.645 61.188 0.457 RESID 144 (V): H 8.193 8.193 8.476 -0.283 RESID 145 (D): N 131.694 131.694 127.430 4.264 RESID 145 (D): CA 50.326 50.326 50.728 -0.402 RESID 145 (D): H 9.811 9.811 8.608 1.203 RESID 146 (P): HA 4.108 4.108 4.234 -0.126 RESID 146 (P): CA 64.107 64.107 64.370 -0.263 RESID 147 (E): N 115.294 115.294 117.184 -1.890 RESID 147 (E): CA 56.541 56.541 56.980 -0.439 RESID 147 (E): H 8.320 8.320 7.887 0.433 RESID 148 (K): N 117.929 117.929 119.523 -1.594 RESID 148 (K): CA 53.097 53.097 53.481 -0.384 RESID 148 (K): H 7.660 7.660 7.336 0.324 RESID 149 (P): HA 4.233 4.233 4.346 -0.113 RESID 149 (P): CA 64.886 64.886 64.450 0.436 RESID 150 (Q): N 119.531 119.531 116.143 3.388 RESID 150 (Q): CA 56.883 56.883 57.447 -0.564 RESID 150 (Q): H 9.378 9.378 8.284 1.094 RESID 151 (L): N 117.441 117.441 118.004 -0.563 RESID 151 (L): CA 54.333 54.333 55.611 -1.278 RESID 151 (L): H 7.142 7.142 7.447 -0.305 RESID 152 (G): N 103.991 103.991 105.310 -1.319 RESID 152 (G): CA 44.272 44.272 44.770 -0.498 RESID 152 (G): H 7.441 7.441 7.426 0.015 RESID 153 (M): N 120.094 120.094 120.414 -0.320 RESID 153 (M): CA 55.456 55.456 56.337 -0.881 RESID 153 (M): H 8.224 8.224 8.219 0.005 RESID 154 (I): N 121.419 121.419 125.631 -4.212 RESID 154 (I): CA 58.867 58.867 59.132 -0.265 RESID 154 (I): H 8.168 8.168 8.850 -0.682 RESID 155 (D): N 118.739 118.739 128.616 -9.877 RESID 155 (D): CA 55.803 55.803 54.554 1.249 RESID 155 (D): H 7.966 7.966 8.622 -0.656 RESID 156 (R): N 123.603 123.603 124.303 -0.700 RESID 156 (R): CA 54.689 54.689 55.059 -0.370 RESID 156 (R): H 7.803 7.803 8.189 -0.386 RESID 157 (W): N 122.394 122.394 125.946 -3.552 RESID 157 (W): CA 56.769 56.769 56.458 0.311 RESID 157 (W): H 8.527 8.527 8.264 0.263 RESID 158 (Y): N 114.400 114.400 114.365 0.035 RESID 158 (Y): CA 56.389 56.389 57.867 -1.478 RESID 158 (Y): H 9.752 9.752 9.097 0.655 RESID 159 (H): N 120.603 120.603 121.424 -0.821 RESID 159 (H): CA 57.330 57.330 55.432 1.898 RESID 159 (H): H 9.511 9.511 8.248 1.263 RESID 160 (P): HA 4.096 4.096 4.182 -0.086 RESID 160 (P): CA 67.118 67.118 65.692 1.425 RESID 161 (G): N 102.275 102.275 107.729 -5.454 RESID 161 (G): CA 46.543 46.543 47.156 -0.613 RESID 161 (G): H 9.233 9.233 8.633 0.600 RESID 162 (C): N 122.207 122.207 121.618 0.589 RESID 162 (C): CA 62.166 62.166 62.286 -0.120 RESID 162 (C): H 7.172 7.172 8.196 -1.024 RESID 163 (F): N 123.835 123.835 121.003 2.832 RESID 163 (F): CA 60.820 60.820 61.731 -0.911 RESID 163 (F): H 8.659 8.659 8.625 0.034 RESID 164 (V): N 115.858 115.858 119.559 -3.701 RESID 164 (V): CA 66.673 66.673 66.574 0.099 RESID 164 (V): H 8.235 8.235 8.342 -0.107 RESID 165 (K): N 118.473 118.473 119.709 -1.236 RESID 165 (K): CA 58.727 58.727 59.303 -0.577 RESID 165 (K): H 7.511 7.511 7.949 -0.438 RESID 166 (N): N 115.649 115.649 115.698 -0.049 RESID 166 (N): CA 52.635 52.635 52.671 -0.036 RESID 166 (N): H 7.171 7.171 7.402 -0.231 RESID 167 (R): N 119.145 119.145 120.057 -0.912 RESID 167 (R): CA 60.481 60.481 60.080 0.401 RESID 167 (R): H 7.119 7.119 7.486 -0.367 RESID 168 (E): N 118.509 118.509 119.503 -0.994 RESID 168 (E): CA 59.103 59.103 59.490 -0.387 RESID 168 (E): H 8.424 8.424 8.540 -0.116 RESID 169 (E): N 122.739 122.739 120.302 2.437 RESID 169 (E): CA 58.892 58.892 58.446 0.446 RESID 169 (E): H 8.395 8.395 8.460 -0.065 RESID 170 (L): N 115.955 115.955 116.662 -0.707 RESID 170 (L): CA 54.925 54.925 54.826 0.099 RESID 170 (L): H 7.761 7.761 7.795 -0.034 RESID 171 (G): N 106.618 106.618 107.086 -0.468 RESID 171 (G): CA 45.188 45.188 45.700 -0.512 RESID 171 (G): H 7.734 7.734 7.831 -0.097 RESID 172 (F): N 123.738 123.738 121.766 1.972 RESID 172 (F): CA 57.734 57.734 56.355 1.379 RESID 172 (F): H 8.125 8.125 8.228 -0.103 RESID 173 (R): N 126.794 126.794 125.274 1.520 RESID 173 (R): CA 55.154 55.154 56.037 -0.883 RESID 173 (R): H 5.925 5.925 7.666 -1.741 RESID 174 (P): HA 4.175 4.175 4.510 -0.335 RESID 174 (P): CA 65.163 65.163 65.253 -0.090 RESID 175 (E): N 112.619 112.619 117.083 -4.464 RESID 175 (E): CA 56.944 56.944 57.029 -0.085 RESID 175 (E): H 8.966 8.966 8.542 0.424 RESID 176 (Y): N 122.386 122.386 119.516 2.870 RESID 176 (Y): CA 52.993 52.993 58.815 -5.822 RESID 176 (Y): H 7.514 7.514 7.103 0.411 RESID 177 (S): N 112.252 112.252 116.618 -4.366 RESID 177 (S): CA 55.415 55.415 56.062 -0.647 RESID 177 (S): H 8.126 8.126 9.656 -1.530 RESID 178 (A): N 121.897 121.897 124.355 -2.458 RESID 178 (A): CA 53.959 53.959 55.357 -1.398 RESID 178 (A): H 8.449 8.449 8.539 -0.090 RESID 179 (S): N 106.363 106.363 111.071 -4.708 RESID 179 (S): CA 58.892 58.892 59.772 -0.880 RESID 179 (S): H 7.450 7.450 8.220 -0.770 RESID 180 (Q): N 118.340 118.340 119.299 -0.959 RESID 180 (Q): CA 55.953 55.953 55.768 0.185 RESID 180 (Q): H 7.598 7.598 7.271 0.327 RESID 181 (L): N 119.508 119.508 121.470 -1.962 RESID 181 (L): CA 55.136 55.136 55.264 -0.128 RESID 181 (L): H 7.652 7.652 7.497 0.155 RESID 182 (K): N 128.519 128.519 125.095 3.424 RESID 182 (K): CA 58.640 58.640 58.049 0.591 RESID 182 (K): H 9.088 9.088 8.732 0.356 RESID 183 (G): N 113.965 113.965 114.966 -1.001 RESID 183 (G): CA 44.902 44.902 45.392 -0.490 RESID 183 (G): H 8.929 8.929 8.709 0.220 RESID 184 (F): N 122.827 122.827 123.306 -0.479 RESID 184 (F): CA 61.614 61.614 61.989 -0.375 RESID 184 (F): H 8.162 8.162 8.183 -0.021 RESID 185 (S): N 107.653 107.653 114.539 -6.886 RESID 185 (S): CA 60.578 60.578 61.410 -0.833 RESID 185 (S): H 8.495 8.495 8.941 -0.446 RESID 186 (L): N 119.838 119.838 120.984 -1.146 RESID 186 (L): CA 54.698 54.698 54.436 0.262 RESID 186 (L): H 7.401 7.401 7.387 0.014 RESID 187 (L): N 118.799 118.799 120.097 -1.298 RESID 187 (L): CA 54.130 54.130 53.763 0.367 RESID 187 (L): H 7.232 7.232 7.481 -0.249 RESID 188 (A): N 122.252 122.252 124.075 -1.823 RESID 188 (A): CA 51.748 51.748 52.146 -0.398 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.799 1.140 RESID 189 (T): CA 67.109 67.109 67.379 -0.270 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.260 -1.775 RESID 190 (E): CA 59.648 59.648 59.998 -0.351 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.266 -0.685 RESID 191 (D): CA 57.005 57.005 57.297 -0.292 RESID 191 (D): H 7.103 7.103 7.739 -0.636 RESID 192 (K): N 120.596 120.596 119.773 0.823 RESID 192 (K): CA 60.087 60.087 59.711 0.376 RESID 192 (K): H 8.213 8.213 7.870 0.343 RESID 193 (E): N 115.800 115.800 119.686 -3.886 RESID 193 (E): CA 58.510 58.510 59.371 -0.861 RESID 193 (E): H 8.218 8.218 8.140 0.078 RESID 194 (A): N 121.240 121.240 121.938 -0.698 RESID 194 (A): CA 54.811 54.811 55.123 -0.312 RESID 194 (A): H 7.627 7.627 7.697 -0.070 RESID 195 (L): N 118.009 118.009 118.839 -0.830 RESID 195 (L): CA 57.254 57.254 57.831 -0.577 RESID 195 (L): H 8.075 8.075 7.713 0.362 RESID 196 (K): N 118.919 118.919 119.260 -0.341 RESID 196 (K): CA 59.454 59.454 59.605 -0.151 RESID 196 (K): H 8.421 8.421 8.155 0.266 RESID 197 (K): N 115.298 115.298 118.972 -3.674 RESID 197 (K): CA 58.085 58.085 59.004 -0.919 RESID 197 (K): H 7.322 7.322 7.819 -0.497 RESID 198 (Q): N 115.826 115.826 117.163 -1.337 RESID 198 (Q): CA 57.281 57.281 57.236 0.045 RESID 198 (Q): H 7.315 7.315 7.683 -0.368 RESID 199 (L): N 117.828 117.828 122.487 -4.659 RESID 199 (L): CA 51.380 51.380 52.083 -0.703 RESID 199 (L): H 8.025 8.025 8.273 -0.248 RESID 200 (P): CA 63.527 63.527 63.833 -0.306 RESID 201 (G): N 108.409 108.409 107.365 1.044 RESID 201 (G): CA 44.297 44.297 45.184 -0.887 RESID 201 (G): H 8.370 8.370 8.597 -0.227 RESID 202 (V): N 120.044 120.044 111.263 8.781 RESID 202 (V): CA 61.298 61.298 60.680 0.618 RESID 202 (V): H 8.050 8.050 7.636 0.414 RESID 203 (K): N 124.891 124.891 125.473 -0.582 RESID 203 (K): CA 55.636 55.636 56.065 -0.429 RESID 203 (K): H 8.350 8.350 8.333 0.017 RESID 204 (S): N 117.895 117.895 114.462 3.433 RESID 204 (S): CA 57.849 57.849 57.836 0.013 RESID 204 (S): H 8.375 8.375 8.185 0.190 RESID 205 (E): N 123.136 123.136 120.730 2.406 RESID 205 (E): CA 56.237 56.237 55.915 0.322 RESID 205 (E): H 8.516 8.516 8.468 0.048 RESID 206 (G): N 109.546 109.546 109.580 -0.034 RESID 206 (G): CA 44.867 44.867 45.300 -0.433 RESID 206 (G): H 8.378 8.378 8.479 -0.101 RESID 207 (K): N 120.795 120.795 121.309 -0.514 RESID 207 (K): CA 55.675 55.675 56.141 -0.466 RESID 207 (K): H 8.120 8.120 7.792 0.328 RESID 208 (R): N 122.719 122.719 123.331 -0.612 RESID 208 (R): CA 55.610 55.610 58.046 -2.436 RESID 208 (R): H 8.403 8.403 8.508 -0.105 RESID 209 (K): N 122.771 122.771 118.261 4.510 RESID 209 (K): CA 56.294 56.294 56.443 -0.149 RESID 209 (K): H 8.344 8.344 8.178 0.166 RESID 210 (G): N 110.488 110.488 109.955 0.533 RESID 210 (G): CA 45.060 45.060 45.536 -0.476 RESID 210 (G): H 8.587 8.587 8.320 0.267 RESID 211 (D): N 120.011 120.011 119.252 0.759 RESID 211 (D): CA 53.933 53.933 54.149 -0.216 RESID 211 (D): H 8.192 8.192 8.203 -0.011 RESID 212 (E): N 120.328 120.328 118.963 1.365 RESID 212 (E): CA 56.435 56.435 56.871 -0.436 RESID 212 (E): H 8.386 8.386 8.126 0.260 RESID 213 (V): N 119.504 119.504 123.607 -4.103 RESID 213 (V): CA 61.539 61.539 62.209 -0.670 RESID 213 (V): H 8.070 8.070 8.204 -0.134 N HA C CA CB H RESID 4 (S): 3.726 ----- ----- -0.400 ----- 0.588 RESID 5 (S): -0.929 ----- ----- -0.384 ----- 0.128 RESID 6 (D): 1.271 ----- ----- -0.022 ----- -0.048 RESID 7 (K): -0.605 ----- ----- -1.187 ----- 0.153 RESID 8 (L): 0.757 ----- ----- 0.151 ----- 0.021 RESID 9 (Y): -5.363 ----- ----- -2.147 ----- -0.744 RESID 10 (R): 0.266 ----- ----- -0.675 ----- -0.555 RESID 11 (V): -1.884 ----- ----- -1.561 ----- 0.093 RESID 12 (E): -4.977 ----- ----- -0.521 ----- 0.019 RESID 13 (Y): -1.905 ----- ----- -0.635 ----- -0.566 RESID 14 (A): -1.773 ----- ----- 0.867 ----- 0.641 RESID 15 (K): -1.795 ----- ----- -0.486 ----- -1.952 RESID 16 (S): 3.780 ----- ----- 0.033 ----- 0.310 RESID 17 (G): 2.290 ----- ----- 0.109 ----- 0.426 RESID 18 (R): -4.667 ----- ----- -0.138 ----- 0.891 RESID 19 (A): 0.992 ----- ----- -0.496 ----- 0.709 RESID 20 (S): -1.263 ----- ----- 0.024 ----- 0.293 RESID 21 (C): 0.069 ----- ----- -1.765 ----- -0.673 RESID 22 (K): -1.017 ----- ----- -1.707 ----- 0.408 RESID 23 (K): 2.092 ----- ----- -0.968 ----- 1.094 RESID 24 (C): 0.105 ----- ----- 0.936 ----- 0.029 RESID 25 (S): 2.146 ----- ----- 0.824 ----- -0.175 RESID 26 (E): -1.871 ----- ----- -1.630 ----- 0.698 RESID 27 (S): 0.544 ----- ----- 0.048 ----- 0.060 RESID 28 (I): 3.048 ----- ----- -0.493 ----- -0.620 RESID 29 (P): ----- ----- ----- 0.399 ----- ----- RESID 30 (K): 1.647 ----- ----- -0.192 ----- 0.421 RESID 31 (D): -0.006 ----- ----- 1.106 ----- 0.213 RESID 32 (S): 1.069 ----- ----- 0.075 ----- 0.134 RESID 33 (L): -2.439 ----- ----- 0.377 ----- 0.096 RESID 34 (R): 0.118 ----- ----- -0.595 ----- 0.478 RESID 35 (M): -0.747 ----- ----- -1.405 ----- -0.143 RESID 36 (A): 1.381 ----- ----- -0.764 ----- 0.602 RESID 37 (I): -6.053 ----- ----- 0.113 ----- -0.233 RESID 38 (M): -4.190 ----- ----- -4.315 ----- -0.281 RESID 39 (V): 4.887 ----- ----- 0.154 ----- 0.388 RESID 40 (Q): -1.056 ----- ----- -0.684 ----- -0.232 RESID 42 (P): ----- ----- ----- -1.907 ----- ----- RESID 43 (M): -0.232 ----- ----- -0.259 ----- 0.362 RESID 44 (F): 0.180 ----- ----- -0.191 ----- -0.016 RESID 45 (D): -2.749 ----- ----- -1.822 ----- -0.324 RESID 46 (G): 1.839 ----- ----- -0.416 ----- -0.620 RESID 47 (K): -4.789 ----- ----- -1.230 ----- -0.277 RESID 48 (V): -8.318 ----- ----- -2.446 ----- 0.184 RESID 49 (P): ----- ----- ----- 0.177 ----- ----- RESID 50 (H): 1.233 ----- ----- -1.183 ----- 1.045 RESID 51 (W): -2.975 ----- ----- 0.302 ----- 0.567 RESID 52 (Y): -1.509 ----- ----- -1.317 ----- 0.108 RESID 53 (H): -1.923 ----- ----- 1.459 ----- 0.427 RESID 54 (F): -1.270 ----- ----- 0.984 ----- 0.209 RESID 55 (S): -5.974 ----- ----- -0.454 ----- 0.526 RESID 56 (C): -1.829 ----- ----- 0.546 ----- -1.276 RESID 57 (F): -3.894 ----- ----- -0.677 ----- -0.097 RESID 58 (W): 0.665 ----- ----- -1.500 ----- -0.979 RESID 59 (K): -0.805 ----- ----- -1.142 ----- -0.005 RESID 60 (V): -3.014 ----- ----- -0.706 ----- -0.241 RESID 61 (G): -1.052 ----- ----- 0.824 ----- -0.013 RESID 62 (H): -2.335 ----- ----- -0.178 ----- 0.209 RESID 63 (S): -1.212 ----- ----- -0.764 ----- -0.186 RESID 64 (I): 4.218 ----- ----- -0.824 ----- -0.024 RESID 65 (R): 0.219 ----- ----- -0.042 ----- 0.184 RESID 66 (H): -1.420 ----- ----- -1.034 ----- 1.060 RESID 67 (P): ----- ----- ----- -0.095 ----- ----- RESID 68 (D): -5.364 ----- ----- -1.452 ----- 0.203 RESID 69 (V): 1.369 ----- ----- -1.069 ----- -0.013 RESID 70 (E): -2.631 ----- ----- -0.062 ----- 0.022 RESID 71 (V): -1.878 ----- ----- -0.806 ----- -0.095 RESID 72 (D): 2.774 ----- ----- 0.497 ----- 0.066 RESID 73 (G): -0.560 ----- ----- -1.222 ----- -0.082 RESID 74 (F): -0.621 ----- ----- 0.485 ----- -0.053 RESID 75 (S): -3.535 ----- ----- -0.490 ----- -0.155 RESID 76 (E): -1.133 ----- ----- -0.303 ----- -0.127 RESID 77 (L): -1.702 ----- ----- -0.936 ----- -0.230 RESID 78 (R): -0.746 ----- ----- 0.360 ----- 0.182 RESID 79 (W): -0.164 ----- ----- 0.763 ----- 0.048 RESID 80 (D): -0.338 ----- ----- -0.703 ----- 0.293 RESID 81 (D): -0.968 ----- ----- -0.322 ----- -0.488 RESID 82 (Q): 2.144 ----- ----- 0.446 ----- 0.370 RESID 83 (Q): -3.900 ----- ----- -0.551 ----- -0.091 RESID 84 (K): -1.370 ----- ----- -0.715 ----- -0.544 RESID 85 (V): 2.059 ----- ----- -0.600 ----- 0.288 RESID 86 (K): -2.251 ----- ----- 0.072 ----- 0.250 RESID 87 (K): -1.503 ----- ----- -1.144 ----- 0.347 RESID 88 (T): 0.291 ----- ----- 0.329 ----- -0.264 RESID 89 (A): 2.074 ----- ----- -0.108 ----- 0.237 RESID 90 (E): -2.508 ----- ----- -0.189 ----- 0.214 RESID 91 (A): -1.528 ----- ----- -0.723 ----- -0.371 RESID 92 (G): -1.919 ----- ----- -0.529 ----- -0.480 RESID 93 (G): -3.050 ----- ----- -0.467 ----- -0.634 RESID 94 (V): -5.013 ----- ----- -0.423 ----- -0.058 RESID 95 (T): -2.137 ----- ----- -0.485 ----- -0.324 RESID 96 (G): 0.038 ----- ----- -0.301 ----- 0.240 RESID 97 (K): 1.166 ----- ----- -1.591 ----- -0.714 RESID 98 (G): 1.540 ----- ----- -0.281 ----- 0.833 RESID 99 (Q): 0.205 ----- ----- -1.060 ----- 0.143 RESID 100 (D): -2.499 ----- ----- 0.314 ----- -0.165 RESID 101 (G): -0.886 ----- ----- 0.278 ----- 0.237 RESID 102 (I): -0.739 ----- ----- -0.147 ----- 0.067 RESID 103 (G): 5.382 ----- ----- 0.881 ----- 0.394 RESID 104 (S): -3.052 ----- ----- -1.685 ----- -0.584 RESID 105 (K): 1.880 ----- ----- -0.020 ----- 0.123 RESID 106 (A): 2.215 ----- ----- 0.427 ----- 0.459 RESID 107 (E): 0.272 ----- ----- -1.660 ----- -0.415 RESID 108 (K): 6.394 ----- ----- -0.119 ----- 0.247 RESID 109 (T): 1.970 ----- ----- 0.722 ----- 0.485 RESID 110 (L): 0.015 ----- ----- -1.044 ----- 0.522 RESID 111 (G): -0.894 ----- ----- 0.489 ----- -0.171 RESID 112 (D): -1.442 ----- ----- 0.090 ----- 0.705 RESID 113 (F): -3.648 ----- ----- -0.035 ----- -0.202 RESID 114 (A): -1.042 ----- ----- 0.123 ----- -0.485 RESID 115 (A): -4.062 ----- ----- -0.554 ----- 0.070 RESID 116 (E): -6.266 ----- ----- -0.590 ----- 0.347 RESID 117 (Y): -2.839 ----- ----- -0.353 ----- -0.511 RESID 118 (A): -1.738 ----- ----- 0.584 ----- 0.590 RESID 119 (K): -2.288 ----- ----- -0.510 ----- -1.993 RESID 120 (S): 3.881 ----- ----- -0.288 ----- 0.164 RESID 122 (R): -4.606 ----- ----- 0.154 ----- 1.112 RESID 123 (S): 3.769 ----- ----- -0.302 ----- 1.754 RESID 124 (T): 3.652 ----- ----- -0.155 ----- 0.785 RESID 125 (C): -0.071 ----- ----- -1.400 ----- -0.229 RESID 126 (K): 0.771 ----- ----- -1.362 ----- 0.515 RESID 127 (G): 4.127 ----- ----- -0.486 ----- 1.492 RESID 128 (C): 2.058 ----- ----- 0.772 ----- 0.411 RESID 129 (M): -0.143 ----- ----- -0.114 ----- -0.076 RESID 130 (E): -0.919 ----- ----- -1.165 ----- 0.824 RESID 131 (K): -3.267 ----- ----- -0.877 ----- 0.010 RESID 132 (I): -2.439 ----- ----- -0.524 ----- 0.148 RESID 133 (E): 1.739 ----- ----- 1.075 ----- 0.156 RESID 134 (K): -1.242 ----- ----- -0.131 ----- -0.328 RESID 135 (G): -1.343 ----- ----- -0.014 ----- 0.012 RESID 136 (Q): -2.689 ----- ----- -1.713 ----- -0.193 RESID 137 (V): -0.456 ----- ----- 0.483 ----- 0.126 RESID 138 (R): -3.118 ----- ----- -0.992 ----- 0.372 RESID 139 (L): -0.141 ----- ----- -0.720 ----- 0.181 RESID 140 (S): 3.116 ----- ----- -2.750 ----- 0.522 RESID 141 (K): -6.276 ----- ----- 0.085 ----- -0.443 RESID 142 (K): -0.369 ----- ----- -2.912 ----- -0.268 RESID 143 (M): -5.244 ----- ----- -0.188 ----- -0.018 RESID 144 (V): 0.053 ----- ----- 0.457 ----- -0.283 RESID 145 (D): 4.264 ----- ----- -0.402 ----- 1.203 RESID 146 (P): ----- -0.126 ----- -0.263 ----- ----- RESID 147 (E): -1.890 ----- ----- -0.439 ----- 0.433 RESID 148 (K): -1.594 ----- ----- -0.384 ----- 0.324 RESID 149 (P): ----- -0.113 ----- 0.436 ----- ----- RESID 150 (Q): 3.388 ----- ----- -0.564 ----- 1.094 RESID 151 (L): -0.563 ----- ----- -1.278 ----- -0.305 RESID 152 (G): -1.319 ----- ----- -0.498 ----- 0.015 RESID 153 (M): -0.320 ----- ----- -0.881 ----- 0.005 RESID 154 (I): -4.212 ----- ----- -0.265 ----- -0.682 RESID 155 (D): -9.877 ----- ----- 1.249 ----- -0.656 RESID 156 (R): -0.700 ----- ----- -0.370 ----- -0.386 RESID 157 (W): -3.552 ----- ----- 0.311 ----- 0.263 RESID 158 (Y): 0.035 ----- ----- -1.478 ----- 0.655 RESID 159 (H): -0.821 ----- ----- 1.898 ----- 1.263 RESID 160 (P): ----- -0.086 ----- 1.425 ----- ----- RESID 161 (G): -5.454 ----- ----- -0.613 ----- 0.600 RESID 162 (C): 0.589 ----- ----- -0.120 ----- -1.024 RESID 163 (F): 2.832 ----- ----- -0.911 ----- 0.034 RESID 164 (V): -3.701 ----- ----- 0.099 ----- -0.107 RESID 165 (K): -1.236 ----- ----- -0.577 ----- -0.438 RESID 166 (N): -0.049 ----- ----- -0.036 ----- -0.231 RESID 167 (R): -0.912 ----- ----- 0.401 ----- -0.367 RESID 168 (E): -0.994 ----- ----- -0.387 ----- -0.116 RESID 169 (E): 2.437 ----- ----- 0.446 ----- -0.065 RESID 170 (L): -0.707 ----- ----- 0.099 ----- -0.034 RESID 171 (G): -0.468 ----- ----- -0.512 ----- -0.097 RESID 172 (F): 1.972 ----- ----- 1.379 ----- -0.103 RESID 173 (R): 1.520 ----- ----- -0.883 ----- -1.741 RESID 174 (P): ----- -0.335 ----- -0.090 ----- ----- RESID 175 (E): -4.464 ----- ----- -0.085 ----- 0.424 RESID 176 (Y): 2.870 ----- ----- -5.822 ----- 0.411 RESID 177 (S): -4.366 ----- ----- -0.647 ----- -1.530 RESID 178 (A): -2.458 ----- ----- -1.398 ----- -0.090 RESID 179 (S): -4.708 ----- ----- -0.880 ----- -0.770 RESID 180 (Q): -0.959 ----- ----- 0.185 ----- 0.327 RESID 181 (L): -1.962 ----- ----- -0.128 ----- 0.155 RESID 182 (K): 3.424 ----- ----- 0.591 ----- 0.356 RESID 183 (G): -1.001 ----- ----- -0.490 ----- 0.220 RESID 184 (F): -0.479 ----- ----- -0.375 ----- -0.021 RESID 185 (S): -6.886 ----- ----- -0.833 ----- -0.446 RESID 186 (L): -1.146 ----- ----- 0.262 ----- 0.014 RESID 187 (L): -1.298 ----- ----- 0.367 ----- -0.249 RESID 188 (A): -1.823 ----- ----- -0.398 ----- 0.347 RESID 189 (T): 1.140 ----- ----- -0.270 ----- 0.314 RESID 190 (E): -1.775 ----- ----- -0.351 ----- 0.854 RESID 191 (D): -0.685 ----- ----- -0.292 ----- -0.636 RESID 192 (K): 0.823 ----- ----- 0.376 ----- 0.343 RESID 193 (E): -3.886 ----- ----- -0.861 ----- 0.078 RESID 194 (A): -0.698 ----- ----- -0.312 ----- -0.070 RESID 195 (L): -0.830 ----- ----- -0.577 ----- 0.362 RESID 196 (K): -0.341 ----- ----- -0.151 ----- 0.266 RESID 197 (K): -3.674 ----- ----- -0.919 ----- -0.497 RESID 198 (Q): -1.337 ----- ----- 0.045 ----- -0.368 RESID 199 (L): -4.659 ----- ----- -0.703 ----- -0.248 RESID 200 (P): ----- ----- ----- -0.306 ----- ----- RESID 201 (G): 1.044 ----- ----- -0.887 ----- -0.227 RESID 202 (V): 8.781 ----- ----- 0.618 ----- 0.414 RESID 203 (K): -0.582 ----- ----- -0.429 ----- 0.017 RESID 204 (S): 3.433 ----- ----- 0.013 ----- 0.190 RESID 205 (E): 2.406 ----- ----- 0.322 ----- 0.048 RESID 206 (G): -0.034 ----- ----- -0.433 ----- -0.101 RESID 207 (K): -0.514 ----- ----- -0.466 ----- 0.328 RESID 208 (R): -0.612 ----- ----- -2.436 ----- -0.105 RESID 209 (K): 4.510 ----- ----- -0.149 ----- 0.166 RESID 210 (G): 0.533 ----- ----- -0.476 ----- 0.267 RESID 211 (D): 0.759 ----- ----- -0.216 ----- -0.011 RESID 212 (E): 1.365 ----- ----- -0.436 ----- 0.260 RESID 213 (V): -4.103 ----- ----- -0.670 ----- -0.134 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 199 Average Difference: 0.746 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 4 Average Difference: 0.165 +/- 0.115 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 209 Average Difference: 0.406 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 199 Average Difference: -0.046 +/- 0.527 ppm ############################################################################ For conformer 78: Atom Original Corrected SPARTA Difference RESID 3 (E): CA 56.049 56.049 56.981 -0.932 RESID 4 (S): N 117.200 117.200 113.217 3.983 RESID 4 (S): CA 58.033 58.033 57.788 0.245 RESID 4 (S): H 8.517 8.517 7.911 0.606 RESID 5 (S): N 117.200 117.200 116.299 0.901 RESID 5 (S): CA 57.862 57.862 59.045 -1.183 RESID 5 (S): H 8.360 8.360 8.179 0.181 RESID 6 (D): N 122.367 122.367 124.975 -2.608 RESID 6 (D): CA 53.834 53.834 53.266 0.568 RESID 6 (D): H 8.319 8.319 8.571 -0.252 RESID 7 (K): N 120.499 120.499 120.800 -0.301 RESID 7 (K): CA 55.812 55.812 56.390 -0.578 RESID 7 (K): H 8.147 8.147 7.734 0.413 RESID 8 (L): N 123.053 123.053 121.592 1.461 RESID 8 (L): CA 55.461 55.461 54.511 0.950 RESID 8 (L): H 8.763 8.763 8.587 0.176 RESID 9 (Y): N 110.539 110.539 116.827 -6.288 RESID 9 (Y): CA 53.925 53.925 56.398 -2.473 RESID 9 (Y): H 6.704 6.704 7.444 -0.740 RESID 10 (R): N 120.781 120.781 120.511 0.270 RESID 10 (R): CA 54.084 54.084 54.759 -0.675 RESID 10 (R): H 8.290 8.290 8.826 -0.536 RESID 11 (V): N 122.794 122.794 124.671 -1.877 RESID 11 (V): CA 58.094 58.094 59.651 -1.557 RESID 11 (V): H 8.878 8.878 8.780 0.098 RESID 12 (E): N 119.267 119.267 124.238 -4.971 RESID 12 (E): CA 54.241 54.241 54.760 -0.519 RESID 12 (E): H 8.395 8.395 8.376 0.019 RESID 13 (Y): N 118.383 118.383 120.284 -1.901 RESID 13 (Y): CA 56.812 56.812 57.443 -0.631 RESID 13 (Y): H 7.798 7.798 8.363 -0.565 RESID 14 (A): N 125.582 125.582 127.346 -1.764 RESID 14 (A): CA 53.921 53.921 53.050 0.871 RESID 14 (A): H 9.433 9.433 8.788 0.645 RESID 15 (K): N 121.794 121.794 123.592 -1.798 RESID 15 (K): CA 58.186 58.186 58.673 -0.487 RESID 15 (K): H 6.651 6.651 8.602 -1.951 RESID 16 (S): N 112.794 112.794 109.013 3.781 RESID 16 (S): CA 56.576 56.576 56.539 0.037 RESID 16 (S): H 7.692 7.692 7.382 0.310 RESID 17 (G): N 108.978 108.978 106.703 2.275 RESID 17 (G): CA 45.130 45.130 45.019 0.111 RESID 17 (G): H 9.094 9.094 8.670 0.424 RESID 18 (R): N 115.194 115.194 119.857 -4.663 RESID 18 (R): CA 56.180 56.180 56.273 -0.093 RESID 18 (R): H 8.473 8.473 7.580 0.893 RESID 19 (A): N 123.894 123.894 122.940 0.954 RESID 19 (A): CA 51.704 51.704 52.218 -0.514 RESID 19 (A): H 8.773 8.773 8.072 0.701 RESID 20 (S): N 116.692 116.692 117.981 -1.289 RESID 20 (S): CA 56.681 56.681 56.609 0.071 RESID 20 (S): H 8.589 8.589 8.300 0.289 RESID 21 (C): N 125.273 125.273 125.215 0.058 RESID 21 (C): CA 57.694 57.694 59.454 -1.760 RESID 21 (C): H 8.043 8.043 8.717 -0.674 RESID 22 (K): N 128.187 128.187 129.209 -1.022 RESID 22 (K): CA 55.880 55.880 57.600 -1.720 RESID 22 (K): H 8.556 8.556 8.153 0.403 RESID 23 (K): N 121.212 121.212 119.130 2.082 RESID 23 (K): CA 57.076 57.076 58.057 -0.981 RESID 23 (K): H 8.954 8.954 7.873 1.081 RESID 24 (C): N 116.990 116.990 116.892 0.098 RESID 24 (C): CA 58.788 58.788 57.858 0.930 RESID 24 (C): H 8.159 8.159 8.138 0.021 RESID 25 (S): N 116.069 116.069 113.922 2.147 RESID 25 (S): CA 61.034 61.034 60.212 0.822 RESID 25 (S): H 8.079 8.079 8.259 -0.180 RESID 26 (E): N 120.600 120.600 122.475 -1.875 RESID 26 (E): CA 55.136 55.136 56.768 -1.632 RESID 26 (E): H 8.249 8.249 7.554 0.695 RESID 27 (S): N 116.320 116.320 115.774 0.546 RESID 27 (S): CA 58.834 58.834 58.791 0.043 RESID 27 (S): H 8.712 8.712 8.654 0.058 RESID 28 (I): N 126.595 126.595 123.561 3.034 RESID 28 (I): CA 58.173 58.173 58.670 -0.497 RESID 28 (I): H 8.420 8.420 9.039 -0.619 RESID 29 (P): CA 62.579 62.579 62.175 0.404 RESID 30 (K): N 125.063 125.063 123.404 1.659 RESID 30 (K): CA 58.209 58.209 58.395 -0.186 RESID 30 (K): H 8.712 8.712 8.290 0.422 RESID 31 (D): N 120.020 120.020 120.009 0.011 RESID 31 (D): CA 57.374 57.374 56.273 1.101 RESID 31 (D): H 9.131 9.131 8.915 0.216 RESID 32 (S): N 115.746 115.746 114.698 1.048 RESID 32 (S): CA 58.427 58.427 58.368 0.059 RESID 32 (S): H 7.906 7.906 7.769 0.137 RESID 33 (L): N 123.097 123.097 125.540 -2.443 RESID 33 (L): CA 55.794 55.794 55.424 0.370 RESID 33 (L): H 8.808 8.808 8.711 0.097 RESID 34 (R): N 124.588 124.588 124.462 0.126 RESID 34 (R): CA 53.495 53.495 54.090 -0.595 RESID 34 (R): H 9.076 9.076 8.599 0.477 RESID 35 (M): N 118.607 118.607 119.344 -0.737 RESID 35 (M): CA 53.003 53.003 54.399 -1.396 RESID 35 (M): H 8.521 8.521 8.659 -0.138 RESID 36 (A): N 123.494 123.494 122.100 1.394 RESID 36 (A): CA 49.299 49.299 50.078 -0.779 RESID 36 (A): H 9.440 9.440 8.834 0.606 RESID 37 (I): N 116.136 116.136 122.040 -5.904 RESID 37 (I): CA 59.805 59.805 59.604 0.201 RESID 37 (I): H 7.849 7.849 8.056 -0.207 RESID 38 (M): N 125.094 125.094 129.068 -3.974 RESID 38 (M): CA 52.292 52.292 55.325 -3.033 RESID 38 (M): H 8.242 8.242 8.479 -0.237 RESID 39 (V): N 121.400 121.400 116.667 4.733 RESID 39 (V): CA 59.383 59.383 60.257 -0.874 RESID 39 (V): H 8.523 8.523 8.149 0.374 RESID 40 (Q): N 123.935 123.935 124.727 -0.792 RESID 40 (Q): CA 55.578 55.578 55.834 -0.256 RESID 40 (Q): H 8.402 8.402 8.622 -0.220 RESID 42 (P): CA 62.881 62.881 64.644 -1.763 RESID 43 (M): N 116.094 116.094 115.709 0.385 RESID 43 (M): CA 55.596 55.596 55.814 -0.218 RESID 43 (M): H 8.014 8.014 7.797 0.217 RESID 44 (F): N 115.285 115.285 114.323 0.962 RESID 44 (F): CA 54.826 54.826 56.062 -1.236 RESID 44 (F): H 7.038 7.038 7.088 -0.050 RESID 45 (D): N 118.794 118.794 122.853 -4.059 RESID 45 (D): CA 53.162 53.162 55.411 -2.249 RESID 45 (D): H 8.373 8.373 8.597 -0.224 RESID 46 (G): N 110.990 110.990 111.503 -0.513 RESID 46 (G): CA 44.234 44.234 44.721 -0.487 RESID 46 (G): H 7.382 7.382 7.905 -0.523 RESID 47 (K): N 116.894 116.894 121.579 -4.685 RESID 47 (K): CA 54.030 54.030 55.065 -1.035 RESID 47 (K): H 8.049 8.049 8.291 -0.242 RESID 48 (V): N 116.436 116.436 124.265 -7.829 RESID 48 (V): CA 56.703 56.703 58.599 -1.896 RESID 48 (V): H 8.920 8.920 8.716 0.204 RESID 49 (P): CA 61.596 61.596 61.349 0.247 RESID 50 (H): N 124.294 124.294 123.064 1.230 RESID 50 (H): CA 53.907 53.907 55.118 -1.211 RESID 50 (H): H 8.678 8.678 7.616 1.062 RESID 51 (W): N 121.479 121.479 124.452 -2.973 RESID 51 (W): CA 57.129 57.129 56.818 0.311 RESID 51 (W): H 8.756 8.756 8.172 0.584 RESID 52 (Y): N 114.163 114.163 115.651 -1.488 RESID 52 (Y): CA 56.066 56.066 57.396 -1.330 RESID 52 (Y): H 9.313 9.313 9.206 0.107 RESID 53 (H): N 118.763 118.763 120.702 -1.939 RESID 53 (H): CA 59.604 59.604 58.149 1.455 RESID 53 (H): H 8.838 8.838 8.421 0.417 RESID 54 (F): N 123.038 123.038 124.314 -1.276 RESID 54 (F): CA 63.458 63.458 62.481 0.977 RESID 54 (F): H 8.501 8.501 8.295 0.206 RESID 55 (S): N 108.978 108.978 114.854 -5.876 RESID 55 (S): CA 61.219 61.219 61.650 -0.431 RESID 55 (S): H 9.170 9.170 8.648 0.522 RESID 56 (C): N 119.739 119.739 121.568 -1.829 RESID 56 (C): CA 62.790 62.790 62.269 0.521 RESID 56 (C): H 7.016 7.016 8.301 -1.285 RESID 57 (F): N 117.761 117.761 121.646 -3.885 RESID 57 (F): CA 60.929 60.929 61.635 -0.705 RESID 57 (F): H 8.017 8.017 8.137 -0.120 RESID 58 (W): N 114.702 114.702 114.375 0.327 RESID 58 (W): CA 56.453 56.453 57.891 -1.438 RESID 58 (W): H 6.496 6.496 7.571 -1.075 RESID 59 (K): N 117.393 117.393 119.120 -1.727 RESID 59 (K): CA 56.514 56.514 58.066 -1.552 RESID 59 (K): H 7.539 7.539 7.675 -0.136 RESID 60 (V): N 114.682 114.682 117.668 -2.986 RESID 60 (V): CA 62.105 62.105 62.362 -0.258 RESID 60 (V): H 7.072 7.072 7.345 -0.273 RESID 61 (G): N 105.827 105.827 107.457 -1.630 RESID 61 (G): CA 45.394 45.394 44.535 0.859 RESID 61 (G): H 7.428 7.428 7.277 0.151 RESID 62 (H): N 119.294 119.294 119.483 -0.189 RESID 62 (H): CA 55.540 55.540 55.466 0.074 RESID 62 (H): H 7.560 7.560 7.247 0.313 RESID 63 (S): N 116.800 116.800 116.880 -0.080 RESID 63 (S): CA 57.052 57.052 57.386 -0.334 RESID 63 (S): H 8.374 8.374 8.593 -0.219 RESID 64 (I): N 125.724 125.724 124.722 1.002 RESID 64 (I): CA 60.192 60.192 61.383 -1.191 RESID 64 (I): H 8.765 8.765 8.858 -0.093 RESID 65 (R): N 126.352 126.352 126.606 -0.254 RESID 65 (R): CA 56.787 56.787 57.252 -0.465 RESID 65 (R): H 8.989 8.989 8.842 0.147 RESID 66 (H): N 115.852 115.852 116.856 -1.004 RESID 66 (H): CA 51.801 51.801 52.562 -0.762 RESID 66 (H): H 8.828 8.828 7.823 1.005 RESID 67 (P): CA 65.218 65.218 65.313 -0.095 RESID 68 (D): N 110.757 110.757 116.382 -5.625 RESID 68 (D): CA 54.924 54.924 56.333 -1.409 RESID 68 (D): H 8.534 8.534 8.355 0.179 RESID 69 (V): N 114.622 114.622 113.426 1.196 RESID 69 (V): CA 62.228 62.228 63.235 -1.007 RESID 69 (V): H 7.165 7.165 7.216 -0.051 RESID 70 (E): N 115.759 115.759 118.363 -2.604 RESID 70 (E): CA 57.436 57.436 57.484 -0.048 RESID 70 (E): H 7.841 7.841 7.822 0.019 RESID 71 (V): N 117.015 117.015 118.904 -1.889 RESID 71 (V): CA 60.245 60.245 61.042 -0.797 RESID 71 (V): H 7.807 7.807 7.908 -0.101 RESID 72 (D): N 131.432 131.432 128.670 2.762 RESID 72 (D): CA 55.707 55.707 55.212 0.495 RESID 72 (D): H 9.015 9.015 8.949 0.066 RESID 73 (G): N 112.946 112.946 113.525 -0.579 RESID 73 (G): CA 44.920 44.920 46.127 -1.207 RESID 73 (G): H 8.675 8.675 8.756 -0.081 RESID 74 (F): N 122.533 122.533 123.164 -0.631 RESID 74 (F): CA 62.193 62.193 61.709 0.484 RESID 74 (F): H 7.634 7.634 7.689 -0.055 RESID 75 (S): N 109.154 109.154 112.673 -3.519 RESID 75 (S): CA 60.174 60.174 60.654 -0.480 RESID 75 (S): H 8.686 8.686 8.840 -0.154 RESID 76 (E): N 118.000 118.000 119.138 -1.138 RESID 76 (E): CA 55.987 55.987 56.295 -0.308 RESID 76 (E): H 7.404 7.404 7.532 -0.128 RESID 77 (L): N 118.235 118.235 119.931 -1.696 RESID 77 (L): CA 53.829 53.829 54.762 -0.933 RESID 77 (L): H 7.058 7.058 7.286 -0.228 RESID 78 (R): N 120.006 120.006 120.738 -0.732 RESID 78 (R): CA 57.014 57.014 56.648 0.366 RESID 78 (R): H 8.618 8.618 8.436 0.182 RESID 79 (W): N 124.564 124.564 124.713 -0.149 RESID 79 (W): CA 61.693 61.693 60.930 0.763 RESID 79 (W): H 9.117 9.117 9.069 0.048 RESID 80 (D): N 115.485 115.485 115.826 -0.341 RESID 80 (D): CA 56.821 56.821 57.525 -0.704 RESID 80 (D): H 9.008 9.008 8.716 0.292 RESID 81 (D): N 119.725 119.725 120.692 -0.967 RESID 81 (D): CA 56.611 56.611 56.930 -0.319 RESID 81 (D): H 7.212 7.212 7.699 -0.487 RESID 82 (Q): N 121.276 121.276 119.138 2.138 RESID 82 (Q): CA 59.376 59.376 58.933 0.443 RESID 82 (Q): H 8.113 8.113 7.747 0.366 RESID 83 (Q): N 114.743 114.743 118.633 -3.890 RESID 83 (Q): CA 57.550 57.550 58.093 -0.543 RESID 83 (Q): H 7.598 7.598 7.688 -0.090 RESID 84 (K): N 120.052 120.052 121.429 -1.377 RESID 84 (K): CA 59.337 59.337 60.054 -0.717 RESID 84 (K): H 7.580 7.580 8.126 -0.546 RESID 85 (V): N 121.053 121.053 118.998 2.055 RESID 85 (V): CA 67.173 67.173 67.773 -0.600 RESID 85 (V): H 8.460 8.460 8.171 0.289 RESID 86 (K): N 118.221 118.221 120.471 -2.250 RESID 86 (K): CA 60.312 60.312 60.241 0.071 RESID 86 (K): H 8.280 8.280 8.030 0.250 RESID 87 (K): N 117.522 117.522 118.927 -1.405 RESID 87 (K): CA 58.507 58.507 59.773 -1.266 RESID 87 (K): H 8.643 8.643 8.312 0.331 RESID 88 (T): N 116.017 116.017 115.298 0.719 RESID 88 (T): CA 66.081 66.081 65.874 0.207 RESID 88 (T): H 7.837 7.837 8.175 -0.338 RESID 89 (A): N 123.210 123.210 122.054 1.156 RESID 89 (A): CA 54.197 54.197 54.242 -0.045 RESID 89 (A): H 7.830 7.830 7.662 0.168 RESID 90 (E): N 116.765 116.765 118.572 -1.807 RESID 90 (E): CA 57.866 57.866 58.068 -0.202 RESID 90 (E): H 7.712 7.712 7.459 0.253 RESID 91 (A): N 120.568 120.568 121.781 -1.213 RESID 91 (A): CA 52.512 52.512 52.773 -0.261 RESID 91 (A): H 7.473 7.473 7.742 -0.269 RESID 92 (G): N 106.372 106.372 106.045 0.327 RESID 92 (G): CA 45.200 45.200 44.673 0.527 RESID 92 (G): H 7.896 7.896 7.997 -0.101 RESID 93 (G): N 106.355 106.355 108.192 -1.837 RESID 93 (G): CA 44.404 44.404 44.651 -0.247 RESID 93 (G): H 7.772 7.772 8.389 -0.617 RESID 94 (V): N 118.147 118.147 120.310 -2.163 RESID 94 (V): CA 61.921 61.921 62.577 -0.656 RESID 94 (V): H 7.838 7.838 7.485 0.353 RESID 95 (T): N 116.905 116.905 112.648 4.257 RESID 95 (T): CA 61.544 61.544 62.703 -1.159 RESID 95 (T): H 8.147 8.147 7.912 0.235 RESID 96 (G): N 110.815 110.815 112.170 -1.355 RESID 96 (G): CA 44.858 44.858 45.541 -0.682 RESID 96 (G): H 8.318 8.318 8.647 -0.329 RESID 97 (K): N 120.781 120.781 122.640 -1.859 RESID 97 (K): CA 55.966 55.966 55.253 0.713 RESID 97 (K): H 8.245 8.245 8.181 0.064 RESID 98 (G): N 109.911 109.911 112.935 -3.024 RESID 98 (G): CA 45.016 45.016 45.660 -0.644 RESID 98 (G): H 8.485 8.485 8.805 -0.320 RESID 99 (Q): N 119.745 119.745 122.402 -2.657 RESID 99 (Q): CA 55.478 55.478 56.145 -0.667 RESID 99 (Q): H 8.291 8.291 8.400 -0.109 RESID 100 (D): N 120.767 120.767 118.767 2.000 RESID 100 (D): CA 54.258 54.258 53.579 0.679 RESID 100 (D): H 8.372 8.372 8.456 -0.084 RESID 101 (G): N 108.642 108.642 107.834 0.808 RESID 101 (G): CA 45.087 45.087 44.840 0.247 RESID 101 (G): H 8.273 8.273 8.158 0.115 RESID 102 (I): N 119.653 119.653 120.519 -0.866 RESID 102 (I): CA 61.114 61.114 61.522 -0.408 RESID 102 (I): H 7.990 7.990 8.316 -0.326 RESID 103 (G): N 112.288 112.288 115.602 -3.314 RESID 103 (G): CA 44.990 44.990 45.441 -0.451 RESID 103 (G): H 8.517 8.517 8.796 -0.279 RESID 104 (S): N 115.552 115.552 115.595 -0.043 RESID 104 (S): CA 58.120 58.120 58.434 -0.314 RESID 104 (S): H 8.163 8.163 8.178 -0.015 RESID 105 (K): N 122.601 122.601 122.267 0.334 RESID 105 (K): CA 56.058 56.058 55.246 0.812 RESID 105 (K): H 8.337 8.337 8.164 0.173 RESID 106 (A): N 124.219 124.219 122.977 1.242 RESID 106 (A): CA 52.213 52.213 51.505 0.708 RESID 106 (A): H 8.153 8.153 7.448 0.705 RESID 107 (E): N 119.472 119.472 120.715 -1.243 RESID 107 (E): CA 55.794 55.794 56.526 -0.732 RESID 107 (E): H 8.239 8.239 8.530 -0.291 RESID 108 (K): N 123.677 123.677 121.317 2.360 RESID 108 (K): CA 56.383 56.383 55.949 0.434 RESID 108 (K): H 8.605 8.605 8.552 0.053 RESID 109 (T): N 115.958 115.958 120.020 -4.062 RESID 109 (T): CA 62.041 62.041 61.350 0.691 RESID 109 (T): H 8.021 8.021 8.398 -0.377 RESID 110 (L): N 127.056 127.056 127.652 -0.596 RESID 110 (L): CA 54.258 54.258 54.989 -0.731 RESID 110 (L): H 8.920 8.920 8.494 0.426 RESID 111 (G): N 106.863 106.863 107.389 -0.526 RESID 111 (G): CA 45.622 45.622 45.343 0.279 RESID 111 (G): H 8.418 8.418 8.772 -0.354 RESID 112 (D): N 115.365 115.365 117.921 -2.556 RESID 112 (D): CA 53.565 53.565 53.937 -0.372 RESID 112 (D): H 8.680 8.680 8.232 0.448 RESID 113 (F): N 115.749 115.749 117.941 -2.192 RESID 113 (F): CA 56.112 56.112 56.442 -0.330 RESID 113 (F): H 7.232 7.232 7.555 -0.323 RESID 114 (A): N 123.603 123.603 124.559 -0.956 RESID 114 (A): CA 50.537 50.537 50.357 0.180 RESID 114 (A): H 8.392 8.392 8.811 -0.419 RESID 115 (A): N 118.473 118.473 122.532 -4.059 RESID 115 (A): CA 50.203 50.203 50.759 -0.556 RESID 115 (A): H 8.616 8.616 8.540 0.076 RESID 116 (E): N 114.847 114.847 121.097 -6.250 RESID 116 (E): CA 54.311 54.311 54.909 -0.598 RESID 116 (E): H 8.695 8.695 8.347 0.348 RESID 117 (Y): N 117.299 117.299 120.143 -2.844 RESID 117 (Y): CA 57.752 57.752 58.102 -0.350 RESID 117 (Y): H 7.921 7.921 8.430 -0.509 RESID 118 (A): N 124.586 124.586 126.327 -1.741 RESID 118 (A): CA 53.372 53.372 52.788 0.585 RESID 118 (A): H 9.290 9.290 8.698 0.592 RESID 119 (K): N 121.852 121.852 124.143 -2.291 RESID 119 (K): CA 58.120 58.120 58.625 -0.505 RESID 119 (K): H 6.659 6.659 8.646 -1.987 RESID 120 (S): N 112.350 112.350 108.467 3.883 RESID 120 (S): CA 56.997 56.997 57.283 -0.286 RESID 120 (S): H 7.548 7.548 7.381 0.167 RESID 122 (R): N 114.994 114.994 119.599 -4.605 RESID 122 (R): CA 56.532 56.532 56.382 0.150 RESID 122 (R): H 8.653 8.653 7.540 1.113 RESID 123 (S): N 119.994 119.994 116.217 3.777 RESID 123 (S): CA 57.611 57.611 57.904 -0.293 RESID 123 (S): H 9.424 9.424 7.667 1.757 RESID 124 (T): N 118.394 118.394 114.727 3.667 RESID 124 (T): CA 61.652 61.652 61.803 -0.151 RESID 124 (T): H 8.685 8.685 7.895 0.790 RESID 125 (C): N 126.502 126.502 126.575 -0.073 RESID 125 (C): CA 57.197 57.197 58.591 -1.394 RESID 125 (C): H 8.332 8.332 8.559 -0.227 RESID 126 (K): N 128.394 128.394 127.613 0.781 RESID 126 (K): CA 55.136 55.136 56.497 -1.361 RESID 126 (K): H 8.638 8.638 8.014 0.624 RESID 127 (G): N 111.594 111.594 107.462 4.132 RESID 127 (G): CA 45.534 45.534 46.020 -0.486 RESID 127 (G): H 9.154 9.154 7.659 1.495 RESID 128 (C): N 119.591 119.591 117.529 2.062 RESID 128 (C): CA 58.163 58.163 57.394 0.769 RESID 128 (C): H 8.103 8.103 7.692 0.411 RESID 129 (M): N 117.296 117.296 117.438 -0.142 RESID 129 (M): CA 56.505 56.505 56.615 -0.110 RESID 129 (M): H 8.163 8.163 8.237 -0.074 RESID 130 (E): N 119.063 119.063 119.983 -0.920 RESID 130 (E): CA 54.534 54.534 55.696 -1.162 RESID 130 (E): H 8.310 8.310 7.484 0.827 RESID 131 (K): N 119.472 119.472 122.742 -3.270 RESID 131 (K): CA 56.014 56.014 56.899 -0.885 RESID 131 (K): H 8.625 8.625 8.614 0.011 RESID 132 (I): N 124.241 124.241 126.688 -2.447 RESID 132 (I): CA 60.376 60.376 60.897 -0.521 RESID 132 (I): H 8.119 8.119 7.969 0.150 RESID 133 (E): N 128.930 128.930 127.187 1.743 RESID 133 (E): CA 56.198 56.198 55.125 1.073 RESID 133 (E): H 8.721 8.721 8.561 0.160 RESID 134 (K): N 122.211 122.211 123.431 -1.220 RESID 134 (K): CA 57.971 57.971 58.105 -0.134 RESID 134 (K): H 8.273 8.273 8.596 -0.323 RESID 135 (G): N 113.703 113.703 115.038 -1.335 RESID 135 (G): CA 44.779 44.779 44.794 -0.015 RESID 135 (G): H 8.810 8.810 8.797 0.013 RESID 136 (Q): N 118.199 118.199 120.883 -2.684 RESID 136 (Q): CA 54.504 54.504 56.215 -1.712 RESID 136 (Q): H 7.649 7.649 7.842 -0.193 RESID 137 (V): N 122.636 122.636 123.089 -0.453 RESID 137 (V): CA 64.089 64.089 63.609 0.480 RESID 137 (V): H 8.846 8.846 8.722 0.124 RESID 138 (R): N 121.470 121.470 124.589 -3.119 RESID 138 (R): CA 53.214 53.214 54.202 -0.988 RESID 138 (R): H 8.923 8.923 8.547 0.376 RESID 139 (L): N 121.615 121.615 121.740 -0.125 RESID 139 (L): CA 52.424 52.424 53.150 -0.726 RESID 139 (L): H 9.080 9.080 8.907 0.173 RESID 140 (S): N 115.766 115.766 112.704 3.062 RESID 140 (S): CA 54.504 54.504 57.215 -2.711 RESID 140 (S): H 9.278 9.278 8.741 0.537 RESID 141 (K): N 118.714 118.714 124.716 -6.002 RESID 141 (K): CA 54.680 54.680 54.133 0.547 RESID 141 (K): H 7.840 7.840 8.124 -0.284 RESID 142 (K): N 126.494 126.494 125.883 0.611 RESID 142 (K): CA 54.522 54.522 57.198 -2.676 RESID 142 (K): H 8.063 8.063 8.293 -0.230 RESID 143 (M): N 119.894 119.894 118.231 1.663 RESID 143 (M): CA 54.675 54.675 54.537 0.138 RESID 143 (M): H 8.804 8.804 8.542 0.262 RESID 144 (V): N 122.028 122.028 121.724 0.304 RESID 144 (V): CA 61.645 61.645 60.523 1.122 RESID 144 (V): H 8.193 8.193 8.500 -0.307 RESID 145 (D): N 131.694 131.694 129.788 1.906 RESID 145 (D): CA 50.326 50.326 51.456 -1.131 RESID 145 (D): H 9.811 9.811 8.665 1.146 RESID 146 (P): HA 4.108 4.108 4.237 -0.129 RESID 146 (P): CA 64.107 64.107 64.239 -0.132 RESID 147 (E): N 115.294 115.294 116.668 -1.374 RESID 147 (E): CA 56.541 56.541 57.240 -0.699 RESID 147 (E): H 8.320 8.320 8.648 -0.328 RESID 148 (K): N 117.929 117.929 119.193 -1.264 RESID 148 (K): CA 53.097 53.097 53.863 -0.766 RESID 148 (K): H 7.660 7.660 7.370 0.290 RESID 149 (P): HA 4.233 4.233 4.301 -0.068 RESID 149 (P): CA 64.886 64.886 64.391 0.494 RESID 150 (Q): N 119.531 119.531 114.905 4.626 RESID 150 (Q): CA 56.883 56.883 57.399 -0.516 RESID 150 (Q): H 9.378 9.378 8.355 1.023 RESID 151 (L): N 117.441 117.441 119.824 -2.383 RESID 151 (L): CA 54.333 54.333 55.517 -1.184 RESID 151 (L): H 7.142 7.142 7.548 -0.406 RESID 152 (G): N 103.991 103.991 105.284 -1.293 RESID 152 (G): CA 44.272 44.272 44.662 -0.390 RESID 152 (G): H 7.441 7.441 7.438 0.003 RESID 153 (M): N 120.094 120.094 121.513 -1.419 RESID 153 (M): CA 55.456 55.456 55.956 -0.500 RESID 153 (M): H 8.224 8.224 8.321 -0.097 RESID 154 (I): N 121.419 121.419 124.914 -3.495 RESID 154 (I): CA 58.867 58.867 59.295 -0.428 RESID 154 (I): H 8.168 8.168 8.735 -0.567 RESID 155 (D): N 118.739 118.739 127.949 -9.210 RESID 155 (D): CA 55.803 55.803 54.509 1.294 RESID 155 (D): H 7.966 7.966 8.575 -0.609 RESID 156 (R): N 123.603 123.603 124.307 -0.704 RESID 156 (R): CA 54.689 54.689 55.013 -0.324 RESID 156 (R): H 7.803 7.803 8.154 -0.351 RESID 157 (W): N 122.394 122.394 125.932 -3.538 RESID 157 (W): CA 56.769 56.769 56.427 0.342 RESID 157 (W): H 8.527 8.527 8.246 0.281 RESID 158 (Y): N 114.400 114.400 114.342 0.058 RESID 158 (Y): CA 56.389 56.389 57.875 -1.486 RESID 158 (Y): H 9.752 9.752 9.099 0.653 RESID 159 (H): N 120.603 120.603 121.436 -0.833 RESID 159 (H): CA 57.330 57.330 55.420 1.910 RESID 159 (H): H 9.511 9.511 8.247 1.264 RESID 160 (P): HA 4.096 4.096 4.198 -0.102 RESID 160 (P): CA 67.118 67.118 65.708 1.410 RESID 161 (G): N 102.275 102.275 107.735 -5.460 RESID 161 (G): CA 46.543 46.543 47.158 -0.615 RESID 161 (G): H 9.233 9.233 8.639 0.594 RESID 162 (C): N 122.207 122.207 121.625 0.582 RESID 162 (C): CA 62.166 62.166 62.289 -0.123 RESID 162 (C): H 7.172 7.172 8.203 -1.031 RESID 163 (F): N 123.835 123.835 121.025 2.810 RESID 163 (F): CA 60.820 60.820 61.758 -0.938 RESID 163 (F): H 8.659 8.659 8.639 0.020 RESID 164 (V): N 115.858 115.858 119.579 -3.721 RESID 164 (V): CA 66.673 66.673 66.603 0.070 RESID 164 (V): H 8.235 8.235 8.357 -0.122 RESID 165 (K): N 118.473 118.473 119.724 -1.251 RESID 165 (K): CA 58.727 58.727 59.314 -0.587 RESID 165 (K): H 7.511 7.511 7.962 -0.451 RESID 166 (N): N 115.649 115.649 115.702 -0.053 RESID 166 (N): CA 52.635 52.635 52.688 -0.053 RESID 166 (N): H 7.171 7.171 7.418 -0.247 RESID 167 (R): N 119.145 119.145 120.082 -0.937 RESID 167 (R): CA 60.481 60.481 60.117 0.364 RESID 167 (R): H 7.119 7.119 7.508 -0.389 RESID 168 (E): N 118.509 118.509 119.520 -1.011 RESID 168 (E): CA 59.103 59.103 59.499 -0.396 RESID 168 (E): H 8.424 8.424 8.554 -0.130 RESID 169 (E): N 122.739 122.739 119.904 2.835 RESID 169 (E): CA 58.892 58.892 58.484 0.408 RESID 169 (E): H 8.395 8.395 8.340 0.055 RESID 170 (L): N 115.955 115.955 116.696 -0.741 RESID 170 (L): CA 54.925 54.925 54.803 0.122 RESID 170 (L): H 7.761 7.761 7.673 0.088 RESID 171 (G): N 106.618 106.618 106.412 0.206 RESID 171 (G): CA 45.188 45.188 45.525 -0.337 RESID 171 (G): H 7.734 7.734 7.716 0.018 RESID 172 (F): N 123.738 123.738 121.298 2.440 RESID 172 (F): CA 57.734 57.734 56.049 1.685 RESID 172 (F): H 8.125 8.125 8.179 -0.054 RESID 173 (R): N 126.794 126.794 125.244 1.550 RESID 173 (R): CA 55.154 55.154 56.002 -0.848 RESID 173 (R): H 5.925 5.925 7.590 -1.665 RESID 174 (P): HA 4.175 4.175 4.504 -0.329 RESID 174 (P): CA 65.163 65.163 65.254 -0.091 RESID 175 (E): N 112.619 112.619 117.135 -4.516 RESID 175 (E): CA 56.944 56.944 57.059 -0.115 RESID 175 (E): H 8.966 8.966 8.627 0.339 RESID 176 (Y): N 122.386 122.386 119.302 3.084 RESID 176 (Y): CA 52.993 52.993 58.681 -5.688 RESID 176 (Y): H 7.514 7.514 7.063 0.451 RESID 177 (S): N 112.252 112.252 116.563 -4.311 RESID 177 (S): CA 55.415 55.415 56.034 -0.619 RESID 177 (S): H 8.126 8.126 9.622 -1.496 RESID 178 (A): N 121.897 121.897 124.340 -2.443 RESID 178 (A): CA 53.959 53.959 55.361 -1.402 RESID 178 (A): H 8.449 8.449 8.538 -0.089 RESID 179 (S): N 106.363 106.363 111.076 -4.713 RESID 179 (S): CA 58.892 58.892 59.773 -0.881 RESID 179 (S): H 7.450 7.450 8.214 -0.764 RESID 180 (Q): N 118.340 118.340 119.278 -0.938 RESID 180 (Q): CA 55.953 55.953 55.762 0.191 RESID 180 (Q): H 7.598 7.598 7.259 0.339 RESID 181 (L): N 119.508 119.508 121.497 -1.989 RESID 181 (L): CA 55.136 55.136 55.276 -0.140 RESID 181 (L): H 7.652 7.652 7.499 0.153 RESID 182 (K): N 128.519 128.519 125.114 3.405 RESID 182 (K): CA 58.640 58.640 58.050 0.590 RESID 182 (K): H 9.088 9.088 8.738 0.350 RESID 183 (G): N 113.965 113.965 114.961 -0.996 RESID 183 (G): CA 44.902 44.902 45.389 -0.487 RESID 183 (G): H 8.929 8.929 8.704 0.225 RESID 184 (F): N 122.827 122.827 123.309 -0.482 RESID 184 (F): CA 61.614 61.614 61.987 -0.374 RESID 184 (F): H 8.162 8.162 8.182 -0.020 RESID 185 (S): N 107.653 107.653 114.542 -6.889 RESID 185 (S): CA 60.578 60.578 61.409 -0.831 RESID 185 (S): H 8.495 8.495 8.939 -0.444 RESID 186 (L): N 119.838 119.838 120.986 -1.148 RESID 186 (L): CA 54.698 54.698 54.436 0.262 RESID 186 (L): H 7.401 7.401 7.386 0.015 RESID 187 (L): N 118.799 118.799 120.091 -1.292 RESID 187 (L): CA 54.130 54.130 53.752 0.378 RESID 187 (L): H 7.232 7.232 7.381 -0.149 RESID 188 (A): N 122.252 122.252 124.065 -1.813 RESID 188 (A): CA 51.748 51.748 52.148 -0.400 RESID 188 (A): H 8.753 8.753 8.406 0.347 RESID 189 (T): N 118.939 118.939 117.802 1.137 RESID 189 (T): CA 67.109 67.109 67.377 -0.268 RESID 189 (T): H 8.860 8.860 8.546 0.314 RESID 190 (E): N 118.485 118.485 120.257 -1.772 RESID 190 (E): CA 59.648 59.648 59.998 -0.350 RESID 190 (E): H 9.627 9.627 8.773 0.854 RESID 191 (D): N 118.581 118.581 119.275 -0.694 RESID 191 (D): CA 57.005 57.005 57.301 -0.296 RESID 191 (D): H 7.103 7.103 7.740 -0.637 RESID 192 (K): N 120.596 120.596 119.768 0.828 RESID 192 (K): CA 60.087 60.087 59.709 0.378 RESID 192 (K): H 8.213 8.213 7.869 0.344 RESID 193 (E): N 115.800 115.800 119.682 -3.882 RESID 193 (E): CA 58.510 58.510 59.374 -0.864 RESID 193 (E): H 8.218 8.218 8.143 0.075 RESID 194 (A): N 121.240 121.240 121.944 -0.704 RESID 194 (A): CA 54.811 54.811 55.128 -0.317 RESID 194 (A): H 7.627 7.627 7.698 -0.071 RESID 195 (L): N 118.009 118.009 118.855 -0.846 RESID 195 (L): CA 57.254 57.254 57.840 -0.586 RESID 195 (L): H 8.075 8.075 7.714 0.361 RESID 196 (K): N 118.919 118.919 119.282 -0.363 RESID 196 (K): CA 59.454 59.454 59.616 -0.162 RESID 196 (K): H 8.421 8.421 8.161 0.260 RESID 197 (K): N 115.298 115.298 119.004 -3.706 RESID 197 (K): CA 58.085 58.085 59.017 -0.932 RESID 197 (K): H 7.322 7.322 7.838 -0.516 RESID 198 (Q): N 115.826 115.826 117.178 -1.352 RESID 198 (Q): CA 57.281 57.281 57.258 0.022 RESID 198 (Q): H 7.315 7.315 7.691 -0.376 RESID 199 (L): N 117.828 117.828 122.416 -4.588 RESID 199 (L): CA 51.380 51.380 52.110 -0.730 RESID 199 (L): H 8.025 8.025 8.289 -0.264 RESID 200 (P): CA 63.527 63.527 63.602 -0.075 RESID 201 (G): N 108.409 108.409 107.045 1.364 RESID 201 (G): CA 44.297 44.297 44.870 -0.573 RESID 201 (G): H 8.370 8.370 8.005 0.365 RESID 202 (V): N 120.044 120.044 117.304 2.740 RESID 202 (V): CA 61.298 61.298 60.520 0.778 RESID 202 (V): H 8.050 8.050 8.348 -0.298 RESID 203 (K): N 124.891 124.891 121.173 3.718 RESID 203 (K): CA 55.636 55.636 56.504 -0.868 RESID 203 (K): H 8.350 8.350 8.261 0.089 RESID 204 (S): N 117.895 117.895 116.780 1.115 RESID 204 (S): CA 57.849 57.849 58.345 -0.496 RESID 204 (S): H 8.375 8.375 8.691 -0.316 RESID 205 (E): N 123.136 123.136 119.751 3.385 RESID 205 (E): CA 56.237 56.237 55.903 0.334 RESID 205 (E): H 8.516 8.516 8.049 0.467 RESID 206 (G): N 109.546 109.546 108.953 0.593 RESID 206 (G): CA 44.867 44.867 45.101 -0.234 RESID 206 (G): H 8.378 8.378 8.603 -0.225 RESID 207 (K): N 120.795 120.795 121.934 -1.139 RESID 207 (K): CA 55.675 55.675 55.926 -0.251 RESID 207 (K): H 8.120 8.120 8.443 -0.323 RESID 208 (R): N 122.719 122.719 121.240 1.479 RESID 208 (R): CA 55.610 55.610 56.962 -1.352 RESID 208 (R): H 8.403 8.403 8.604 -0.201 RESID 209 (K): N 122.771 122.771 115.637 7.134 RESID 209 (K): CA 56.294 56.294 56.705 -0.411 RESID 209 (K): H 8.344 8.344 7.858 0.486 RESID 210 (G): N 110.488 110.488 107.405 3.083 RESID 210 (G): CA 45.060 45.060 45.130 -0.070 RESID 210 (G): H 8.587 8.587 8.299 0.288 RESID 211 (D): N 120.011 120.011 121.906 -1.895 RESID 211 (D): CA 53.933 53.933 54.196 -0.263 RESID 211 (D): H 8.192 8.192 8.441 -0.249 RESID 212 (E): N 120.328 120.328 123.044 -2.716 RESID 212 (E): CA 56.435 56.435 56.083 0.352 RESID 212 (E): H 8.386 8.386 8.568 -0.182 RESID 213 (V): N 119.504 119.504 116.195 3.309 RESID 213 (V): CA 61.539 61.539 61.713 -0.174 RESID 213 (V): H 8.070 8.070 7.715 0.355 N HA C CA CB H RESID 4 (S): 3.983 ----- ----- 0.245 ----- 0.606 RESID 5 (S): 0.901 ----- ----- -1.183 ----- 0.181 RESID 6 (D): -2.608 ----- ----- 0.568 ----- -0.252 RESID 7 (K): -0.301 ----- ----- -0.578 ----- 0.413 RESID 8 (L): 1.461 ----- ----- 0.950 ----- 0.176 RESID 9 (Y): -6.288 ----- ----- -2.473 ----- -0.740 RESID 10 (R): 0.270 ----- ----- -0.675 ----- -0.536 RESID 11 (V): -1.877 ----- ----- -1.557 ----- 0.098 RESID 12 (E): -4.971 ----- ----- -0.519 ----- 0.019 RESID 13 (Y): -1.901 ----- ----- -0.631 ----- -0.565 RESID 14 (A): -1.764 ----- ----- 0.871 ----- 0.645 RESID 15 (K): -1.798 ----- ----- -0.487 ----- -1.951 RESID 16 (S): 3.781 ----- ----- 0.037 ----- 0.310 RESID 17 (G): 2.275 ----- ----- 0.111 ----- 0.424 RESID 18 (R): -4.663 ----- ----- -0.093 ----- 0.893 RESID 19 (A): 0.954 ----- ----- -0.514 ----- 0.701 RESID 20 (S): -1.289 ----- ----- 0.071 ----- 0.289 RESID 21 (C): 0.058 ----- ----- -1.760 ----- -0.674 RESID 22 (K): -1.022 ----- ----- -1.720 ----- 0.403 RESID 23 (K): 2.082 ----- ----- -0.981 ----- 1.081 RESID 24 (C): 0.098 ----- ----- 0.930 ----- 0.021 RESID 25 (S): 2.147 ----- ----- 0.822 ----- -0.180 RESID 26 (E): -1.875 ----- ----- -1.632 ----- 0.695 RESID 27 (S): 0.546 ----- ----- 0.043 ----- 0.058 RESID 28 (I): 3.034 ----- ----- -0.497 ----- -0.619 RESID 29 (P): ----- ----- ----- 0.404 ----- ----- RESID 30 (K): 1.659 ----- ----- -0.186 ----- 0.422 RESID 31 (D): 0.011 ----- ----- 1.101 ----- 0.216 RESID 32 (S): 1.048 ----- ----- 0.059 ----- 0.137 RESID 33 (L): -2.443 ----- ----- 0.370 ----- 0.097 RESID 34 (R): 0.126 ----- ----- -0.595 ----- 0.477 RESID 35 (M): -0.737 ----- ----- -1.396 ----- -0.138 RESID 36 (A): 1.394 ----- ----- -0.779 ----- 0.606 RESID 37 (I): -5.904 ----- ----- 0.201 ----- -0.207 RESID 38 (M): -3.974 ----- ----- -3.033 ----- -0.237 RESID 39 (V): 4.733 ----- ----- -0.874 ----- 0.374 RESID 40 (Q): -0.792 ----- ----- -0.256 ----- -0.220 RESID 42 (P): ----- ----- ----- -1.763 ----- ----- RESID 43 (M): 0.385 ----- ----- -0.218 ----- 0.217 RESID 44 (F): 0.962 ----- ----- -1.236 ----- -0.050 RESID 45 (D): -4.059 ----- ----- -2.249 ----- -0.224 RESID 46 (G): -0.513 ----- ----- -0.487 ----- -0.523 RESID 47 (K): -4.685 ----- ----- -1.035 ----- -0.242 RESID 48 (V): -7.829 ----- ----- -1.896 ----- 0.204 RESID 49 (P): ----- ----- ----- 0.247 ----- ----- RESID 50 (H): 1.230 ----- ----- -1.211 ----- 1.062 RESID 51 (W): -2.973 ----- ----- 0.311 ----- 0.584 RESID 52 (Y): -1.488 ----- ----- -1.330 ----- 0.107 RESID 53 (H): -1.939 ----- ----- 1.455 ----- 0.417 RESID 54 (F): -1.276 ----- ----- 0.977 ----- 0.206 RESID 55 (S): -5.876 ----- ----- -0.431 ----- 0.522 RESID 56 (C): -1.829 ----- ----- 0.521 ----- -1.285 RESID 57 (F): -3.885 ----- ----- -0.705 ----- -0.120 RESID 58 (W): 0.327 ----- ----- -1.438 ----- -1.075 RESID 59 (K): -1.727 ----- ----- -1.552 ----- -0.136 RESID 60 (V): -2.986 ----- ----- -0.258 ----- -0.273 RESID 61 (G): -1.630 ----- ----- 0.859 ----- 0.151 RESID 62 (H): -0.189 ----- ----- 0.074 ----- 0.313 RESID 63 (S): -0.080 ----- ----- -0.334 ----- -0.219 RESID 64 (I): 1.002 ----- ----- -1.191 ----- -0.093 RESID 65 (R): -0.254 ----- ----- -0.465 ----- 0.147 RESID 66 (H): -1.004 ----- ----- -0.762 ----- 1.005 RESID 67 (P): ----- ----- ----- -0.095 ----- ----- RESID 68 (D): -5.625 ----- ----- -1.409 ----- 0.179 RESID 69 (V): 1.196 ----- ----- -1.007 ----- -0.051 RESID 70 (E): -2.604 ----- ----- -0.048 ----- 0.019 RESID 71 (V): -1.889 ----- ----- -0.797 ----- -0.101 RESID 72 (D): 2.762 ----- ----- 0.495 ----- 0.066 RESID 73 (G): -0.579 ----- ----- -1.207 ----- -0.081 RESID 74 (F): -0.631 ----- ----- 0.484 ----- -0.055 RESID 75 (S): -3.519 ----- ----- -0.480 ----- -0.154 RESID 76 (E): -1.138 ----- ----- -0.308 ----- -0.128 RESID 77 (L): -1.696 ----- ----- -0.933 ----- -0.228 RESID 78 (R): -0.732 ----- ----- 0.366 ----- 0.182 RESID 79 (W): -0.149 ----- ----- 0.763 ----- 0.048 RESID 80 (D): -0.341 ----- ----- -0.704 ----- 0.292 RESID 81 (D): -0.967 ----- ----- -0.319 ----- -0.487 RESID 82 (Q): 2.138 ----- ----- 0.443 ----- 0.366 RESID 83 (Q): -3.890 ----- ----- -0.543 ----- -0.090 RESID 84 (K): -1.377 ----- ----- -0.717 ----- -0.546 RESID 85 (V): 2.055 ----- ----- -0.600 ----- 0.289 RESID 86 (K): -2.250 ----- ----- 0.071 ----- 0.250 RESID 87 (K): -1.405 ----- ----- -1.266 ----- 0.331 RESID 88 (T): 0.719 ----- ----- 0.207 ----- -0.338 RESID 89 (A): 1.156 ----- ----- -0.045 ----- 0.168 RESID 90 (E): -1.807 ----- ----- -0.202 ----- 0.253 RESID 91 (A): -1.213 ----- ----- -0.261 ----- -0.269 RESID 92 (G): 0.327 ----- ----- 0.527 ----- -0.101 RESID 93 (G): -1.837 ----- ----- -0.247 ----- -0.617 RESID 94 (V): -2.163 ----- ----- -0.656 ----- 0.353 RESID 95 (T): 4.257 ----- ----- -1.159 ----- 0.235 RESID 96 (G): -1.355 ----- ----- -0.682 ----- -0.329 RESID 97 (K): -1.859 ----- ----- 0.713 ----- 0.064 RESID 98 (G): -3.024 ----- ----- -0.644 ----- -0.320 RESID 99 (Q): -2.657 ----- ----- -0.667 ----- -0.109 RESID 100 (D): 2.000 ----- ----- 0.679 ----- -0.084 RESID 101 (G): 0.808 ----- ----- 0.247 ----- 0.115 RESID 102 (I): -0.866 ----- ----- -0.408 ----- -0.326 RESID 103 (G): -3.314 ----- ----- -0.451 ----- -0.279 RESID 104 (S): -0.043 ----- ----- -0.314 ----- -0.015 RESID 105 (K): 0.334 ----- ----- 0.812 ----- 0.173 RESID 106 (A): 1.242 ----- ----- 0.708 ----- 0.705 RESID 107 (E): -1.243 ----- ----- -0.732 ----- -0.291 RESID 108 (K): 2.360 ----- ----- 0.434 ----- 0.053 RESID 109 (T): -4.062 ----- ----- 0.691 ----- -0.377 RESID 110 (L): -0.596 ----- ----- -0.731 ----- 0.426 RESID 111 (G): -0.526 ----- ----- 0.279 ----- -0.354 RESID 112 (D): -2.556 ----- ----- -0.372 ----- 0.448 RESID 113 (F): -2.192 ----- ----- -0.330 ----- -0.323 RESID 114 (A): -0.956 ----- ----- 0.180 ----- -0.419 RESID 115 (A): -4.059 ----- ----- -0.556 ----- 0.076 RESID 116 (E): -6.250 ----- ----- -0.598 ----- 0.348 RESID 117 (Y): -2.844 ----- ----- -0.350 ----- -0.509 RESID 118 (A): -1.741 ----- ----- 0.585 ----- 0.592 RESID 119 (K): -2.291 ----- ----- -0.505 ----- -1.987 RESID 120 (S): 3.883 ----- ----- -0.286 ----- 0.167 RESID 122 (R): -4.605 ----- ----- 0.150 ----- 1.113 RESID 123 (S): 3.777 ----- ----- -0.293 ----- 1.757 RESID 124 (T): 3.667 ----- ----- -0.151 ----- 0.790 RESID 125 (C): -0.073 ----- ----- -1.394 ----- -0.227 RESID 126 (K): 0.781 ----- ----- -1.361 ----- 0.624 RESID 127 (G): 4.132 ----- ----- -0.486 ----- 1.495 RESID 128 (C): 2.062 ----- ----- 0.769 ----- 0.411 RESID 129 (M): -0.142 ----- ----- -0.110 ----- -0.074 RESID 130 (E): -0.920 ----- ----- -1.162 ----- 0.827 RESID 131 (K): -3.270 ----- ----- -0.885 ----- 0.011 RESID 132 (I): -2.447 ----- ----- -0.521 ----- 0.150 RESID 133 (E): 1.743 ----- ----- 1.073 ----- 0.160 RESID 134 (K): -1.220 ----- ----- -0.134 ----- -0.323 RESID 135 (G): -1.335 ----- ----- -0.015 ----- 0.013 RESID 136 (Q): -2.684 ----- ----- -1.712 ----- -0.193 RESID 137 (V): -0.453 ----- ----- 0.480 ----- 0.124 RESID 138 (R): -3.119 ----- ----- -0.988 ----- 0.376 RESID 139 (L): -0.125 ----- ----- -0.726 ----- 0.173 RESID 140 (S): 3.062 ----- ----- -2.711 ----- 0.537 RESID 141 (K): -6.002 ----- ----- 0.547 ----- -0.284 RESID 142 (K): 0.611 ----- ----- -2.676 ----- -0.230 RESID 143 (M): 1.663 ----- ----- 0.138 ----- 0.262 RESID 144 (V): 0.304 ----- ----- 1.122 ----- -0.307 RESID 145 (D): 1.906 ----- ----- -1.131 ----- 1.146 RESID 146 (P): ----- -0.129 ----- -0.132 ----- ----- RESID 147 (E): -1.374 ----- ----- -0.699 ----- -0.328 RESID 148 (K): -1.264 ----- ----- -0.766 ----- 0.290 RESID 149 (P): ----- -0.068 ----- 0.494 ----- ----- RESID 150 (Q): 4.626 ----- ----- -0.516 ----- 1.023 RESID 151 (L): -2.383 ----- ----- -1.184 ----- -0.406 RESID 152 (G): -1.293 ----- ----- -0.390 ----- 0.003 RESID 153 (M): -1.419 ----- ----- -0.500 ----- -0.097 RESID 154 (I): -3.495 ----- ----- -0.428 ----- -0.567 RESID 155 (D): -9.210 ----- ----- 1.294 ----- -0.609 RESID 156 (R): -0.704 ----- ----- -0.324 ----- -0.351 RESID 157 (W): -3.538 ----- ----- 0.342 ----- 0.281 RESID 158 (Y): 0.058 ----- ----- -1.486 ----- 0.653 RESID 159 (H): -0.833 ----- ----- 1.910 ----- 1.264 RESID 160 (P): ----- -0.102 ----- 1.410 ----- ----- RESID 161 (G): -5.460 ----- ----- -0.615 ----- 0.594 RESID 162 (C): 0.582 ----- ----- -0.123 ----- -1.031 RESID 163 (F): 2.810 ----- ----- -0.938 ----- 0.020 RESID 164 (V): -3.721 ----- ----- 0.070 ----- -0.122 RESID 165 (K): -1.251 ----- ----- -0.587 ----- -0.451 RESID 166 (N): -0.053 ----- ----- -0.053 ----- -0.247 RESID 167 (R): -0.937 ----- ----- 0.364 ----- -0.389 RESID 168 (E): -1.011 ----- ----- -0.396 ----- -0.130 RESID 169 (E): 2.835 ----- ----- 0.408 ----- 0.055 RESID 170 (L): -0.741 ----- ----- 0.122 ----- 0.088 RESID 171 (G): 0.206 ----- ----- -0.337 ----- 0.018 RESID 172 (F): 2.440 ----- ----- 1.685 ----- -0.054 RESID 173 (R): 1.550 ----- ----- -0.848 ----- -1.665 RESID 174 (P): ----- -0.329 ----- -0.091 ----- ----- RESID 175 (E): -4.516 ----- ----- -0.115 ----- 0.339 RESID 176 (Y): 3.084 ----- ----- -5.688 ----- 0.451 RESID 177 (S): -4.311 ----- ----- -0.619 ----- -1.496 RESID 178 (A): -2.443 ----- ----- -1.402 ----- -0.089 RESID 179 (S): -4.713 ----- ----- -0.881 ----- -0.764 RESID 180 (Q): -0.938 ----- ----- 0.191 ----- 0.339 RESID 181 (L): -1.989 ----- ----- -0.140 ----- 0.153 RESID 182 (K): 3.405 ----- ----- 0.590 ----- 0.350 RESID 183 (G): -0.996 ----- ----- -0.487 ----- 0.225 RESID 184 (F): -0.482 ----- ----- -0.374 ----- -0.020 RESID 185 (S): -6.889 ----- ----- -0.831 ----- -0.444 RESID 186 (L): -1.148 ----- ----- 0.262 ----- 0.015 RESID 187 (L): -1.292 ----- ----- 0.378 ----- -0.149 RESID 188 (A): -1.813 ----- ----- -0.400 ----- 0.347 RESID 189 (T): 1.137 ----- ----- -0.268 ----- 0.314 RESID 190 (E): -1.772 ----- ----- -0.350 ----- 0.854 RESID 191 (D): -0.694 ----- ----- -0.296 ----- -0.637 RESID 192 (K): 0.828 ----- ----- 0.378 ----- 0.344 RESID 193 (E): -3.882 ----- ----- -0.864 ----- 0.075 RESID 194 (A): -0.704 ----- ----- -0.317 ----- -0.071 RESID 195 (L): -0.846 ----- ----- -0.586 ----- 0.361 RESID 196 (K): -0.363 ----- ----- -0.162 ----- 0.260 RESID 197 (K): -3.706 ----- ----- -0.932 ----- -0.516 RESID 198 (Q): -1.352 ----- ----- 0.022 ----- -0.376 RESID 199 (L): -4.588 ----- ----- -0.730 ----- -0.264 RESID 200 (P): ----- ----- ----- -0.075 ----- ----- RESID 201 (G): 1.364 ----- ----- -0.573 ----- 0.365 RESID 202 (V): 2.740 ----- ----- 0.778 ----- -0.298 RESID 203 (K): 3.718 ----- ----- -0.868 ----- 0.089 RESID 204 (S): 1.115 ----- ----- -0.496 ----- -0.316 RESID 205 (E): 3.385 ----- ----- 0.334 ----- 0.467 RESID 206 (G): 0.593 ----- ----- -0.234 ----- -0.225 RESID 207 (K): -1.139 ----- ----- -0.251 ----- -0.323 RESID 208 (R): 1.479 ----- ----- -1.352 ----- -0.201 RESID 209 (K): 7.134 ----- ----- -0.411 ----- 0.486 RESID 210 (G): 3.083 ----- ----- -0.070 ----- 0.288 RESID 211 (D): -1.895 ----- ----- -0.263 ----- -0.249 RESID 212 (E): -2.716 ----- ----- 0.352 ----- -0.182 RESID 213 (V): 3.309 ----- ----- -0.174 ----- 0.355 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 199 Average Difference: 0.764 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 4 Average Difference: 0.157 +/- 0.117 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 209 Average Difference: 0.354 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 199 Average Difference: -0.035 +/- 0.520 ppm