For BMRB entry 19045: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.067 -0.233 RESID 19 (L): HA 4.523 4.523 4.780 -0.257 RESID 19 (L): CA 52.690 52.690 53.872 -1.182 RESID 19 (L): CB 41.808 41.808 40.893 0.915 RESID 19 (L): H 8.080 8.080 8.296 -0.216 RESID 20 (P): HA 4.353 4.353 4.530 -0.177 RESID 20 (P): CA 62.826 62.826 62.518 0.308 RESID 20 (P): CB 31.969 31.969 32.318 -0.349 RESID 21 (S): N 116.268 116.268 114.911 1.357 RESID 21 (S): HA 4.249 4.249 4.097 0.152 RESID 21 (S): CA 58.338 58.338 58.999 -0.661 RESID 21 (S): CB 63.856 63.856 63.418 0.438 RESID 21 (S): H 8.246 8.246 8.458 -0.212 RESID 22 (A): N 125.246 125.246 123.943 1.303 RESID 22 (A): HA 4.405 4.405 4.495 -0.090 RESID 22 (A): CA 52.086 52.086 51.754 0.332 RESID 22 (A): CB 19.582 19.582 21.262 -1.680 RESID 22 (A): H 8.192 8.192 8.281 -0.089 RESID 23 (S): N 114.236 114.236 115.805 -1.569 RESID 23 (S): HA 4.469 4.469 4.819 -0.350 RESID 23 (S): CA 57.386 57.386 57.036 0.350 RESID 23 (S): CB 64.582 64.582 65.701 -1.119 RESID 23 (S): H 8.081 8.081 8.437 -0.356 RESID 24 (E): N 124.005 124.005 123.471 0.534 RESID 24 (E): HA 3.534 3.534 3.926 -0.392 RESID 24 (E): CA 59.772 59.772 60.271 -0.499 RESID 24 (E): CB 29.798 29.798 29.435 0.363 RESID 24 (E): H 8.702 8.702 9.096 -0.394 RESID 25 (E): N 118.390 118.390 117.136 1.254 RESID 25 (E): HA 3.796 3.796 3.982 -0.186 RESID 25 (E): CA 59.939 59.939 59.488 0.451 RESID 25 (E): CB 29.217 29.217 29.125 0.092 RESID 25 (E): H 8.559 8.559 8.841 -0.282 RESID 26 (Q): N 120.776 120.776 118.370 2.406 RESID 26 (Q): HA 3.916 3.916 4.223 -0.307 RESID 26 (Q): CA 58.343 58.343 58.504 -0.161 RESID 26 (Q): CB 28.119 28.119 27.954 0.165 RESID 26 (Q): H 7.764 7.764 7.725 0.039 RESID 27 (V): N 118.723 118.723 121.539 -2.816 RESID 27 (V): HA 3.933 3.933 3.828 0.105 RESID 27 (V): CA 66.285 66.285 66.363 -0.078 RESID 27 (V): CB 31.596 31.596 30.907 0.689 RESID 27 (V): H 8.062 8.062 8.243 -0.181 RESID 28 (A): N 122.902 122.902 122.001 0.901 RESID 28 (A): HA 4.026 4.026 3.975 0.051 RESID 28 (A): CA 56.178 56.178 55.578 0.600 RESID 28 (A): CB 18.463 18.463 18.111 0.352 RESID 28 (A): H 8.412 8.412 8.292 0.120 RESID 29 (Q): N 117.996 117.996 118.779 -0.783 RESID 29 (Q): HA 4.084 4.084 4.201 -0.117 RESID 29 (Q): CA 59.063 59.063 58.834 0.229 RESID 29 (Q): CB 28.452 28.452 28.717 -0.265 RESID 29 (Q): H 7.900 7.900 7.897 0.003 RESID 30 (D): N 121.907 121.907 118.540 3.367 RESID 30 (D): HA 4.521 4.521 4.541 -0.020 RESID 30 (D): CA 57.038 57.038 56.901 0.137 RESID 30 (D): CB 41.939 41.939 40.336 1.603 RESID 30 (D): H 8.888 8.888 8.235 0.653 RESID 31 (T): N 114.861 114.861 116.732 -1.871 RESID 31 (T): HA 3.493 3.493 3.472 0.021 RESID 31 (T): CA 66.946 66.946 67.147 -0.201 RESID 31 (T): CB 68.523 68.523 68.989 -0.466 RESID 31 (T): H 8.069 8.069 8.222 -0.153 RESID 32 (E): N 120.848 120.848 120.905 -0.057 RESID 32 (E): HA 3.597 3.597 3.921 -0.324 RESID 32 (E): CA 60.899 60.899 59.712 1.187 RESID 32 (E): CB 28.963 28.963 28.651 0.312 RESID 32 (E): H 7.578 7.578 8.134 -0.556 RESID 33 (E): N 117.741 117.741 120.556 -2.815 RESID 33 (E): HA 3.938 3.938 3.961 -0.023 RESID 33 (E): CA 58.768 58.768 59.318 -0.550 RESID 33 (E): CB 29.708 29.708 29.679 0.029 RESID 33 (E): H 7.446 7.446 7.835 -0.389 RESID 34 (V): N 120.239 120.239 119.566 0.673 RESID 34 (V): HA 3.108 3.108 3.661 -0.553 RESID 34 (V): CA 66.979 66.979 66.337 0.642 RESID 34 (V): CB 31.884 31.884 30.968 0.916 RESID 34 (V): H 7.792 7.792 8.052 -0.260 RESID 35 (F): N 117.559 117.559 121.168 -3.609 RESID 35 (F): HA 4.209 4.209 4.135 0.074 RESID 35 (F): CA 61.592 61.592 61.689 -0.097 RESID 35 (F): CB 39.066 39.066 38.969 0.097 RESID 35 (F): H 8.895 8.895 8.276 0.619 RESID 36 (R): N 116.705 116.705 118.493 -1.788 RESID 36 (R): HA 3.555 3.555 3.345 0.210 RESID 36 (R): CA 59.906 59.906 59.400 0.506 RESID 36 (R): CB 29.654 29.654 29.628 0.026 RESID 36 (R): H 8.182 8.182 8.064 0.118 RESID 37 (S): N 112.628 112.628 115.952 -3.324 RESID 37 (S): HA 4.122 4.122 3.972 0.150 RESID 37 (S): CA 61.258 61.258 61.809 -0.551 RESID 37 (S): CB 63.089 63.089 63.281 -0.192 RESID 37 (S): H 7.845 7.845 8.086 -0.241 RESID 38 (Y): N 122.458 122.458 124.043 -1.585 RESID 38 (Y): HA 3.927 3.927 4.189 -0.262 RESID 38 (Y): CA 62.006 62.006 62.011 -0.005 RESID 38 (Y): CB 38.892 38.892 38.476 0.416 RESID 38 (Y): H 8.793 8.793 8.325 0.468 RESID 39 (V): N 115.951 115.951 116.546 -0.595 RESID 39 (V): HA 3.209 3.209 3.280 -0.071 RESID 39 (V): CA 65.982 65.982 65.742 0.240 RESID 39 (V): CB 30.884 30.884 30.950 -0.066 RESID 39 (V): H 8.348 8.348 7.909 0.439 RESID 40 (F): N 119.608 119.608 122.086 -2.478 RESID 40 (F): HA 3.915 3.915 3.872 0.043 RESID 40 (F): CA 61.651 61.651 61.692 -0.041 RESID 40 (F): CB 39.411 39.411 38.958 0.453 RESID 40 (F): H 7.596 7.596 7.606 -0.010 RESID 41 (Y): N 117.686 117.686 119.781 -2.095 RESID 41 (Y): HA 3.818 3.818 3.843 -0.025 RESID 41 (Y): CA 63.446 63.446 60.543 2.903 RESID 41 (Y): CB 37.528 37.528 37.878 -0.350 RESID 41 (Y): H 8.578 8.578 8.154 0.424 RESID 42 (R): N 121.382 121.382 119.402 1.980 RESID 42 (R): HA 3.581 3.581 3.748 -0.167 RESID 42 (R): CA 57.999 57.999 59.869 -1.870 RESID 42 (R): CB 26.992 26.992 29.991 -2.998 RESID 42 (R): H 8.784 8.784 7.993 0.791 RESID 43 (H): N 118.684 118.684 117.571 1.113 RESID 43 (H): HA 4.291 4.291 4.448 -0.157 RESID 43 (H): CA 60.041 60.041 59.373 0.668 RESID 43 (H): CB 27.938 27.938 29.767 -1.829 RESID 43 (H): H 8.268 8.268 8.164 0.104 RESID 44 (Q): N 117.841 117.841 120.278 -2.437 RESID 44 (Q): HA 3.638 3.638 3.926 -0.288 RESID 44 (Q): CA 58.681 58.681 59.346 -0.665 RESID 44 (Q): CB 28.977 28.977 28.103 0.874 RESID 44 (Q): H 7.722 7.722 7.879 -0.157 RESID 45 (Q): N 117.756 117.756 117.473 0.283 RESID 45 (Q): HA 3.932 3.932 4.039 -0.107 RESID 45 (Q): CA 57.923 57.923 58.380 -0.457 RESID 45 (Q): CB 28.039 28.039 28.615 -0.576 RESID 45 (Q): H 7.808 7.808 7.990 -0.182 RESID 46 (E): N 119.876 119.876 119.920 -0.044 RESID 46 (E): HA 3.951 3.951 4.009 -0.058 RESID 46 (E): CA 58.956 58.956 59.120 -0.164 RESID 46 (E): CB 29.166 29.166 29.411 -0.245 RESID 46 (E): H 7.781 7.781 7.492 0.289 RESID 47 (Q): N 118.282 118.282 116.606 1.676 RESID 47 (Q): HA 3.800 3.800 4.194 -0.394 RESID 47 (Q): CA 57.892 57.892 58.245 -0.353 RESID 47 (Q): CB 28.662 28.662 28.436 0.226 RESID 47 (Q): H 7.775 7.775 7.867 -0.092 RESID 48 (E): N 118.519 118.519 118.751 -0.232 RESID 48 (E): HA 4.009 4.009 4.153 -0.144 RESID 48 (E): CA 57.586 57.586 58.495 -0.909 RESID 48 (E): CB 28.922 28.922 29.409 -0.486 RESID 48 (E): H 7.721 7.721 7.755 -0.034 RESID 49 (A): N 121.657 121.657 121.827 -0.170 RESID 49 (A): HA 4.140 4.140 4.215 -0.075 RESID 49 (A): CA 53.389 53.389 53.540 -0.151 RESID 49 (A): CB 19.111 19.111 19.286 -0.175 RESID 49 (A): H 7.675 7.675 7.699 -0.024 RESID 50 (E): N 116.803 116.803 114.515 2.288 RESID 50 (E): HA 4.182 4.182 4.542 -0.360 RESID 50 (E): CA 56.420 56.420 54.897 1.523 RESID 50 (E): CB 29.798 29.798 33.452 -3.654 RESID 50 (E): H 8.106 8.106 8.365 -0.259 RESID 51 (G): N 109.812 109.812 107.047 2.765 RESID 51 (G): CA 45.739 45.739 44.801 0.938 RESID 51 (G): H 8.060 8.060 8.595 -0.535 RESID 52 (V): N 118.668 118.668 119.139 -0.471 RESID 52 (V): HA 4.001 4.001 3.946 0.055 RESID 52 (V): CA 62.175 62.175 62.851 -0.676 RESID 52 (V): CB 32.294 32.294 31.128 1.166 RESID 52 (V): H 7.718 7.718 7.471 0.247 RESID 53 (A): N 125.624 125.624 124.919 0.705 RESID 53 (A): HA 4.220 4.220 3.887 0.333 RESID 53 (A): CA 51.869 51.869 52.733 -0.864 RESID 53 (A): CB 19.065 19.065 17.325 1.740 RESID 53 (A): H 8.073 8.073 8.621 -0.548 RESID 54 (A): N 123.638 123.638 122.098 1.540 RESID 54 (A): HA 4.472 4.472 4.483 -0.011 RESID 54 (A): CA 49.869 49.869 51.271 -1.402 RESID 54 (A): CB 18.488 18.488 19.059 -0.571 RESID 54 (A): H 7.718 7.718 7.520 0.198 RESID 55 (P): HA 4.292 4.292 4.436 -0.144 RESID 55 (P): CA 62.966 62.966 62.590 0.376 RESID 55 (P): CB 31.754 31.754 32.418 -0.664 RESID 56 (A): N 124.218 124.218 122.578 1.640 RESID 56 (A): HA 4.220 4.220 4.436 -0.216 RESID 56 (A): CB 19.119 19.119 17.732 1.387 RESID 56 (A): H 8.259 8.259 8.466 -0.207 RESID 57 (D): N 120.884 120.884 117.435 3.449 RESID 57 (D): HA 4.572 4.572 4.480 0.092 RESID 57 (D): CA 52.742 52.742 54.421 -1.679 RESID 57 (D): CB 41.642 41.642 39.534 2.108 RESID 57 (D): H 7.829 7.829 7.430 0.399 RESID 58 (P): HA 4.052 4.052 4.390 -0.338 RESID 58 (P): CA 64.128 64.128 63.425 0.703 RESID 58 (P): CB 31.989 31.989 31.281 0.708 RESID 59 (E): HA 4.549 4.549 4.438 0.111 RESID 59 (E): CA 54.266 54.266 55.302 -1.036 RESID 59 (E): CB 29.285 29.285 32.647 -3.362 RESID 60 (M): HA 3.846 3.846 4.266 -0.420 RESID 60 (M): CA 57.219 57.219 58.451 -1.232 RESID 60 (M): CB 31.894 31.894 32.438 -0.544 RESID 60 (M): H 7.070 7.070 8.930 -1.860 RESID 61 (V): N 113.014 113.014 114.833 -1.819 RESID 61 (V): HA 4.051 4.051 4.110 -0.059 RESID 61 (V): CA 62.799 62.799 62.173 0.625 RESID 61 (V): CB 31.993 31.993 31.216 0.777 RESID 61 (V): H 6.833 6.833 7.792 -0.959 RESID 62 (T): N 110.188 110.188 115.402 -5.214 RESID 62 (T): HA 4.230 4.230 4.134 0.096 RESID 62 (T): CA 60.947 60.947 63.075 -2.128 RESID 62 (T): CB 69.192 69.192 69.665 -0.473 RESID 62 (T): H 7.101 7.101 7.676 -0.575 RESID 63 (L): N 125.158 125.158 123.443 1.715 RESID 63 (L): HA 4.205 4.205 4.725 -0.520 RESID 63 (L): CA 52.688 52.688 51.460 1.228 RESID 63 (L): CB 42.252 42.252 43.373 -1.121 RESID 63 (L): H 7.079 7.079 8.342 -1.263 RESID 64 (P): HA 4.282 4.282 4.263 0.019 RESID 64 (P): CA 62.613 62.613 62.535 0.078 RESID 64 (P): CB 30.705 30.705 29.883 0.823 RESID 65 (L): N 122.384 122.384 120.171 2.213 RESID 65 (L): HA 4.234 4.234 4.476 -0.242 RESID 65 (L): CA 54.499 54.499 54.012 0.487 RESID 65 (L): CB 43.438 43.438 42.284 1.154 RESID 65 (L): H 7.653 7.653 7.515 0.138 RESID 66 (Q): N 121.802 121.802 119.039 2.763 RESID 66 (Q): HA 4.209 4.209 4.723 -0.514 RESID 66 (Q): CA 52.783 52.783 52.585 0.198 RESID 66 (Q): CB 28.136 28.136 28.905 -0.769 RESID 66 (Q): H 8.634 8.634 8.650 -0.016 RESID 67 (P): HA 4.139 4.139 4.481 -0.342 RESID 67 (P): CA 64.488 64.488 63.833 0.655 RESID 67 (P): CB 32.003 32.003 31.985 0.018 RESID 68 (S): N 111.024 111.024 114.085 -3.061 RESID 68 (S): HA 4.313 4.313 4.337 -0.024 RESID 68 (S): CA 57.991 57.991 59.179 -1.188 RESID 68 (S): CB 63.252 63.252 63.291 -0.039 RESID 68 (S): H 8.119 8.119 8.168 -0.049 RESID 69 (S): N 117.598 117.598 116.915 0.683 RESID 69 (S): HA 4.440 4.440 4.678 -0.238 RESID 69 (S): CA 57.518 57.518 57.717 -0.199 RESID 69 (S): CB 64.587 64.587 65.757 -1.171 RESID 69 (S): H 7.723 7.723 7.596 0.127 RESID 70 (T): N 121.887 121.887 119.712 2.175 RESID 70 (T): HA 3.873 3.873 4.090 -0.217 RESID 70 (T): CA 66.723 66.723 66.173 0.550 RESID 70 (T): CB 68.385 68.385 68.772 -0.387 RESID 70 (T): H 8.827 8.827 8.693 0.134 RESID 71 (M): N 117.344 117.344 119.330 -1.986 RESID 71 (M): HA 4.469 4.469 4.291 0.178 RESID 71 (M): CA 56.260 56.260 56.563 -0.303 RESID 71 (M): CB 31.696 31.696 31.322 0.374 RESID 71 (M): H 8.454 8.454 8.253 0.201 RESID 72 (G): N 108.884 108.884 106.212 2.672 RESID 72 (G): CA 46.884 46.884 47.427 -0.543 RESID 72 (G): H 7.979 7.979 8.459 -0.480 RESID 73 (Q): N 121.522 121.522 120.107 1.415 RESID 73 (Q): HA 3.857 3.857 4.214 -0.357 RESID 73 (Q): CA 58.220 58.220 58.339 -0.119 RESID 73 (Q): CB 28.309 28.309 28.437 -0.128 RESID 73 (Q): H 7.859 7.859 7.747 0.112 RESID 74 (V): N 121.291 121.291 121.804 -0.513 RESID 74 (V): HA 3.359 3.359 3.658 -0.299 RESID 74 (V): CA 67.150 67.150 66.697 0.453 RESID 74 (V): CB 31.249 31.249 31.428 -0.179 RESID 74 (V): H 8.155 8.155 7.491 0.664 RESID 75 (G): N 105.037 105.037 106.704 -1.667 RESID 75 (G): CA 48.385 48.385 47.461 0.924 RESID 75 (G): H 8.154 8.154 8.067 0.087 RESID 76 (R): N 119.292 119.292 121.715 -2.423 RESID 76 (R): HA 3.320 3.320 3.683 -0.363 RESID 76 (R): CA 59.540 59.540 59.290 0.250 RESID 76 (R): CB 30.130 30.130 29.873 0.257 RESID 76 (R): H 7.512 7.512 7.527 -0.015 RESID 77 (Q): N 118.008 118.008 118.925 -0.917 RESID 77 (Q): HA 3.951 3.951 4.058 -0.107 RESID 77 (Q): CA 58.337 58.337 58.497 -0.160 RESID 77 (Q): CB 27.512 27.512 28.220 -0.708 RESID 77 (Q): H 7.852 7.852 7.729 0.123 RESID 78 (L): N 116.018 116.018 119.504 -3.486 RESID 78 (L): HA 4.078 4.078 4.009 0.069 RESID 78 (L): CA 57.391 57.391 57.837 -0.446 RESID 78 (L): CB 40.999 40.999 41.629 -0.630 RESID 78 (L): H 8.412 8.412 8.534 -0.122 RESID 79 (A): N 120.914 120.914 119.596 1.318 RESID 79 (A): HA 3.896 3.896 4.192 -0.296 RESID 79 (A): CA 54.789 54.789 54.793 -0.004 RESID 79 (A): CB 17.880 17.880 18.513 -0.633 RESID 79 (A): H 7.789 7.789 8.270 -0.481 RESID 80 (I): N 117.984 117.984 117.875 0.109 RESID 80 (I): HA 3.895 3.895 4.005 -0.110 RESID 80 (I): CA 63.576 63.576 64.491 -0.915 RESID 80 (I): CB 38.607 38.607 38.501 0.106 RESID 80 (I): H 7.690 7.690 7.543 0.147 RESID 81 (I): HA 3.984 3.984 3.937 0.047 RESID 81 (I): CA 63.608 63.608 63.716 -0.108 RESID 81 (I): CB 37.587 37.587 37.477 0.110 RESID 81 (I): H 7.910 7.910 8.098 -0.188 RESID 82 (G): CA 45.566 45.566 44.502 1.064 RESID 82 (G): H 7.765 7.765 8.123 -0.358 RESID 83 (D): N 119.914 119.914 123.137 -3.223 RESID 83 (D): HA 4.332 4.332 4.437 -0.105 RESID 83 (D): CA 58.161 58.161 58.520 -0.359 RESID 83 (D): CB 41.771 41.771 41.182 0.589 RESID 83 (D): H 7.400 7.400 7.892 -0.492 RESID 84 (D): N 116.566 116.566 119.043 -2.477 RESID 84 (D): HA 4.200 4.200 4.415 -0.215 RESID 84 (D): CA 57.270 57.270 57.288 -0.018 RESID 84 (D): CB 40.593 40.593 40.043 0.550 RESID 84 (D): H 8.523 8.523 8.432 0.091 RESID 85 (I): N 120.454 120.454 119.553 0.901 RESID 85 (I): HA 3.753 3.753 3.802 -0.049 RESID 85 (I): CA 63.782 63.782 65.046 -1.264 RESID 85 (I): CB 37.546 37.546 37.404 0.142 RESID 85 (I): H 7.707 7.707 8.159 -0.452 RESID 86 (N): N 118.583 118.583 118.566 0.017 RESID 86 (N): HA 4.472 4.472 4.569 -0.097 RESID 86 (N): CA 56.087 56.087 56.805 -0.718 RESID 86 (N): CB 37.614 37.614 38.520 -0.906 RESID 86 (N): H 8.440 8.440 8.154 0.286 RESID 87 (R): N 117.819 117.819 118.577 -0.758 RESID 87 (R): HA 4.043 4.043 3.955 0.088 RESID 87 (R): CA 59.035 59.035 58.795 0.240 RESID 87 (R): CB 29.845 29.845 29.692 0.153 RESID 87 (R): H 8.214 8.214 7.923 0.291 RESID 88 (R): N 117.971 117.971 120.046 -2.075 RESID 88 (R): HA 3.965 3.965 3.942 0.023 RESID 88 (R): CA 58.161 58.161 59.075 -0.914 RESID 88 (R): CB 30.376 30.376 30.319 0.057 RESID 88 (R): H 7.438 7.438 8.226 -0.788 RESID 89 (Y): N 114.591 114.591 114.611 -0.020 RESID 89 (Y): HA 4.753 4.753 4.627 0.126 RESID 89 (Y): CA 59.481 59.481 58.007 1.474 RESID 89 (Y): CB 39.610 39.610 37.910 1.700 RESID 89 (Y): H 7.635 7.635 8.073 -0.438 RESID 90 (D): HA 4.820 4.820 4.748 0.072 RESID 90 (D): CA 58.200 58.200 56.844 1.356 RESID 90 (D): CB 41.407 41.407 40.847 0.560 RESID 90 (D): H 8.282 8.282 8.008 0.274 RESID 91 (S): N 115.266 115.266 115.269 -0.003 RESID 91 (S): HA 4.170 4.170 4.430 -0.260 RESID 91 (S): CA 61.780 61.780 61.796 -0.016 RESID 91 (S): CB 61.891 61.891 63.171 -1.280 RESID 91 (S): H 8.717 8.717 7.658 1.059 RESID 92 (E): N 122.093 122.093 119.853 2.240 RESID 92 (E): HA 4.056 4.056 4.200 -0.144 RESID 92 (E): CA 58.928 58.928 58.745 0.184 RESID 92 (E): CB 29.796 29.796 29.334 0.462 RESID 92 (E): H 8.025 8.025 8.499 -0.474 RESID 93 (F): HA 4.171 4.171 4.169 0.002 RESID 93 (F): CA 60.704 60.704 61.778 -1.074 RESID 93 (F): CB 38.780 38.780 38.907 -0.127 RESID 93 (F): H 7.801 7.801 7.784 0.017 RESID 94 (Q): N 118.578 118.578 117.234 1.344 RESID 94 (Q): HA 3.847 3.847 4.042 -0.195 RESID 94 (Q): CA 59.981 59.981 59.144 0.837 RESID 94 (Q): CB 28.415 28.415 28.329 0.086 RESID 94 (Q): H 8.609 8.609 8.239 0.370 RESID 95 (T): N 116.128 116.128 117.688 -1.560 RESID 95 (T): HA 3.811 3.811 3.976 -0.165 RESID 95 (T): CA 66.391 66.391 66.666 -0.275 RESID 95 (T): CB 68.361 68.361 68.796 -0.435 RESID 95 (T): H 7.826 7.826 7.392 0.434 RESID 96 (M): N 120.474 120.474 118.167 2.307 RESID 96 (M): HA 3.933 3.933 3.895 0.038 RESID 96 (M): CA 59.949 59.949 58.126 1.823 RESID 96 (M): CB 33.087 33.087 32.303 0.784 RESID 96 (M): H 7.728 7.728 7.815 -0.087 RESID 97 (L): N 118.904 118.904 121.365 -2.461 RESID 97 (L): HA 3.604 3.604 3.967 -0.363 RESID 97 (L): CA 57.771 57.771 57.969 -0.199 RESID 97 (L): CB 40.836 40.836 40.352 0.483 RESID 97 (L): H 8.112 8.112 8.412 -0.300 RESID 98 (Q): N 116.798 116.798 116.618 0.180 RESID 98 (Q): HA 4.003 4.003 4.301 -0.298 RESID 98 (Q): CA 58.337 58.337 58.346 -0.009 RESID 98 (Q): CB 27.659 27.659 28.960 -1.301 RESID 98 (Q): H 7.754 7.754 8.078 -0.324 RESID 99 (H): N 115.943 115.943 116.620 -0.677 RESID 99 (H): HA 4.442 4.442 4.429 0.013 RESID 99 (H): CA 57.025 57.025 56.572 0.453 RESID 99 (H): CB 28.848 28.848 30.159 -1.311 RESID 99 (H): H 7.504 7.504 7.926 -0.422 RESID 100 (L): N 121.347 121.347 120.572 0.775 RESID 100 (L): HA 3.803 3.803 4.258 -0.455 RESID 100 (L): CA 56.801 56.801 55.284 1.517 RESID 100 (L): CB 42.563 42.563 43.303 -0.740 RESID 100 (L): H 8.013 8.013 7.592 0.421 RESID 101 (Q): N 110.029 110.029 115.908 -5.879 RESID 101 (Q): HA 4.003 4.003 4.095 -0.092 RESID 101 (Q): CA 55.685 55.685 55.576 0.109 RESID 101 (Q): CB 27.301 27.301 26.318 0.983 RESID 101 (Q): H 7.763 7.763 7.880 -0.117 RESID 102 (P): HA 4.926 4.926 4.253 0.673 RESID 102 (P): CA 62.372 62.372 62.787 -0.415 RESID 102 (P): CB 31.963 31.963 32.398 -0.435 RESID 103 (T): N 114.119 114.119 107.223 6.896 RESID 103 (T): HA 4.420 4.420 4.457 -0.037 RESID 103 (T): CA 58.716 58.716 59.943 -1.226 RESID 103 (T): CB 72.929 72.929 71.207 1.722 RESID 103 (T): H 9.386 9.386 8.046 1.340 RESID 104 (A): N 120.374 120.374 121.482 -1.108 RESID 104 (A): HA 3.737 3.737 4.747 -1.010 RESID 104 (A): CA 54.782 54.782 54.088 0.694 RESID 104 (A): CB 18.050 18.050 18.769 -0.719 RESID 104 (A): H 8.723 8.723 8.465 0.258 RESID 105 (E): N 113.834 113.834 115.639 -1.805 RESID 105 (E): HA 4.122 4.122 4.353 -0.231 RESID 105 (E): CA 58.707 58.707 58.263 0.444 RESID 105 (E): CB 29.445 29.445 29.605 -0.160 RESID 105 (E): H 7.969 7.969 8.401 -0.432 RESID 106 (N): N 114.135 114.135 117.354 -3.219 RESID 106 (N): HA 4.781 4.781 4.406 0.375 RESID 106 (N): CA 52.222 52.222 52.514 -0.292 RESID 106 (N): CB 38.983 38.983 39.004 -0.021 RESID 106 (N): H 7.151 7.151 7.770 -0.619 RESID 107 (A): N 121.280 121.280 123.496 -2.216 RESID 107 (A): HA 3.858 3.858 4.173 -0.315 RESID 107 (A): CA 56.988 56.988 55.965 1.023 RESID 107 (A): CB 18.278 18.278 18.817 -0.539 RESID 107 (A): H 7.940 7.940 7.418 0.522 RESID 108 (Y): N 117.339 117.339 115.706 1.633 RESID 108 (Y): HA 3.048 3.048 3.811 -0.763 RESID 108 (Y): CA 60.578 60.578 59.776 0.802 RESID 108 (Y): CB 36.804 36.804 36.607 0.197 RESID 108 (Y): H 8.783 8.783 7.712 1.071 RESID 109 (E): N 123.316 123.316 120.617 2.699 RESID 109 (E): HA 3.681 3.681 3.719 -0.038 RESID 109 (E): CA 59.152 59.152 58.551 0.601 RESID 109 (E): CB 28.782 28.782 28.751 0.031 RESID 109 (E): H 8.084 8.084 7.367 0.717 RESID 110 (Y): N 117.254 117.254 117.349 -0.095 RESID 110 (Y): HA 4.339 4.339 4.330 0.009 RESID 110 (Y): CA 58.527 58.527 60.089 -1.562 RESID 110 (Y): CB 36.323 36.323 38.606 -2.283 RESID 110 (Y): H 8.282 8.282 7.661 0.621 RESID 111 (F): N 119.028 119.028 120.551 -1.523 RESID 111 (F): HA 3.889 3.889 4.141 -0.252 RESID 111 (F): CA 62.350 62.350 61.078 1.272 RESID 111 (F): CB 39.369 39.369 39.038 0.331 RESID 111 (F): H 9.197 9.197 8.707 0.490 RESID 112 (T): N 113.669 113.669 111.824 1.845 RESID 112 (T): HA 3.411 3.411 2.936 0.475 RESID 112 (T): CA 67.185 67.185 66.378 0.807 RESID 112 (T): CB 68.294 68.294 68.412 -0.118 RESID 112 (T): H 8.315 8.315 8.410 -0.095 RESID 113 (K): N 124.090 124.090 122.019 2.071 RESID 113 (K): HA 3.854 3.854 4.119 -0.265 RESID 113 (K): CA 60.416 60.416 58.924 1.492 RESID 113 (K): CB 33.219 33.219 32.172 1.047 RESID 113 (K): H 8.335 8.335 7.199 1.136 RESID 114 (I): N 120.457 120.457 119.462 0.995 RESID 114 (I): HA 3.145 3.145 3.648 -0.503 RESID 114 (I): CA 65.550 65.550 63.401 2.149 RESID 114 (I): CB 37.402 37.402 36.141 1.261 RESID 114 (I): H 8.042 8.042 7.960 0.082 RESID 115 (A): N 121.066 121.066 122.870 -1.804 RESID 115 (A): HA 3.219 3.219 4.017 -0.798 RESID 115 (A): CA 54.940 54.940 55.399 -0.459 RESID 115 (A): CB 16.345 16.345 17.591 -1.246 RESID 115 (A): H 8.208 8.208 8.043 0.165 RESID 116 (T): N 112.803 112.803 115.452 -2.649 RESID 116 (T): HA 3.808 3.808 4.281 -0.473 RESID 116 (T): CA 67.557 67.557 66.367 1.190 RESID 116 (T): CB 68.431 68.431 68.915 -0.483 RESID 116 (T): H 7.893 7.893 7.965 -0.072 RESID 117 (S): N 115.935 115.935 115.483 0.452 RESID 117 (S): HA 4.070 4.070 4.346 -0.276 RESID 117 (S): CA 61.879 61.879 61.356 0.523 RESID 117 (S): CB 62.907 62.907 63.403 -0.496 RESID 117 (S): H 7.139 7.139 7.914 -0.775 RESID 118 (L): N 123.462 123.462 122.223 1.239 RESID 118 (L): HA 3.596 3.596 4.057 -0.461 RESID 118 (L): CA 58.014 58.014 57.592 0.422 RESID 118 (L): CB 41.687 41.687 42.229 -0.542 RESID 118 (L): H 7.844 7.844 7.739 0.105 RESID 119 (F): N 110.270 110.270 116.229 -5.959 RESID 119 (F): HA 4.721 4.721 4.516 0.205 RESID 119 (F): CA 58.698 58.698 60.015 -1.317 RESID 119 (F): CB 38.838 38.838 38.320 0.518 RESID 119 (F): H 6.878 6.878 8.781 -1.903 RESID 120 (E): N 123.135 123.135 119.769 3.366 RESID 120 (E): HA 4.016 4.016 4.080 -0.064 RESID 120 (E): CA 59.532 59.532 59.357 0.175 RESID 120 (E): CB 29.337 29.337 29.005 0.332 RESID 120 (E): H 7.551 7.551 8.057 -0.506 RESID 121 (S): N 107.983 107.983 113.109 -5.126 RESID 121 (S): HA 4.522 4.522 4.340 0.182 RESID 121 (S): CA 57.342 57.342 60.043 -2.701 RESID 121 (S): CB 63.353 63.353 64.195 -0.842 RESID 121 (S): H 7.712 7.712 7.683 0.029 RESID 122 (G): N 110.748 110.748 106.750 3.998 RESID 122 (G): CA 44.419 44.419 44.842 -0.423 RESID 122 (G): H 7.317 7.317 7.246 0.071 RESID 123 (I): N 117.061 117.061 119.751 -2.690 RESID 123 (I): HA 3.724 3.724 4.301 -0.577 RESID 123 (I): CA 61.383 61.383 60.066 1.317 RESID 123 (I): CB 40.588 40.588 39.975 0.613 RESID 123 (I): H 7.963 7.963 8.183 -0.220 RESID 124 (N): N 117.915 117.915 122.459 -4.544 RESID 124 (N): HA 4.204 4.204 4.934 -0.730 RESID 124 (N): CA 51.886 51.886 52.315 -0.429 RESID 124 (N): CB 39.033 39.033 41.641 -2.608 RESID 124 (N): H 6.434 6.434 8.059 -1.625 RESID 125 (W): N 119.673 119.673 123.425 -3.752 RESID 125 (W): HA 4.470 4.470 4.622 -0.152 RESID 125 (W): CA 61.257 61.257 61.103 0.154 RESID 125 (W): CB 30.287 30.287 29.622 0.665 RESID 125 (W): H 8.824 8.824 9.208 -0.384 RESID 126 (G): N 107.516 107.516 105.716 1.800 RESID 126 (G): CA 48.294 48.294 46.854 1.440 RESID 126 (G): H 9.118 9.118 8.899 0.219 RESID 127 (R): N 119.610 119.610 122.399 -2.789 RESID 127 (R): HA 3.742 3.742 3.889 -0.147 RESID 127 (R): CA 59.551 59.551 58.717 0.834 RESID 127 (R): CB 31.163 31.163 29.703 1.460 RESID 127 (R): H 8.616 8.616 7.644 0.972 RESID 128 (V): N 120.289 120.289 120.080 0.209 RESID 128 (V): HA 3.662 3.662 3.989 -0.327 RESID 128 (V): CA 68.387 68.387 67.322 1.065 RESID 128 (V): CB 31.127 31.127 31.802 -0.675 RESID 128 (V): H 7.762 7.762 8.120 -0.358 RESID 129 (V): N 119.577 119.577 117.176 2.401 RESID 129 (V): HA 3.449 3.449 3.534 -0.085 RESID 129 (V): CA 67.772 67.772 65.868 1.905 RESID 129 (V): CB 30.918 30.918 30.139 0.779 RESID 129 (V): H 8.433 8.433 7.774 0.659 RESID 130 (A): N 123.330 123.330 123.811 -0.481 RESID 130 (A): HA 4.069 4.069 4.184 -0.115 RESID 130 (A): CA 54.978 54.978 55.338 -0.360 RESID 130 (A): CB 17.446 17.446 18.388 -0.942 RESID 130 (A): H 8.766 8.766 7.846 0.920 RESID 131 (L): N 120.040 120.040 119.869 0.171 RESID 131 (L): HA 3.961 3.961 4.536 -0.575 RESID 131 (L): CA 58.353 58.353 58.244 0.109 RESID 131 (L): CB 40.750 40.750 42.472 -1.722 RESID 131 (L): H 8.178 8.178 8.120 0.058 RESID 132 (L): N 119.150 119.150 117.320 1.830 RESID 132 (L): HA 3.952 3.952 4.293 -0.341 RESID 132 (L): CA 58.620 58.620 57.804 0.816 RESID 132 (L): CB 38.835 38.835 41.276 -2.441 RESID 132 (L): H 7.927 7.927 7.728 0.199 RESID 133 (G): N 107.066 107.066 108.425 -1.359 RESID 133 (G): CA 48.339 48.339 47.737 0.602 RESID 133 (G): H 8.752 8.752 8.543 0.209 RESID 134 (F): N 123.521 123.521 120.745 2.776 RESID 134 (F): HA 4.601 4.601 4.166 0.435 RESID 134 (F): CA 59.884 59.884 57.697 2.187 RESID 134 (F): CB 38.622 38.622 37.976 0.646 RESID 134 (F): H 8.606 8.606 8.313 0.293 RESID 135 (G): N 106.412 106.412 109.473 -3.061 RESID 135 (G): CA 47.731 47.731 47.006 0.725 RESID 135 (G): H 8.715 8.715 7.741 0.974 RESID 136 (Y): N 121.461 121.461 122.953 -1.492 RESID 136 (Y): HA 4.116 4.116 4.114 0.002 RESID 136 (Y): CA 61.564 61.564 60.041 1.523 RESID 136 (Y): CB 38.469 38.469 38.111 0.358 RESID 136 (Y): H 8.809 8.809 8.167 0.642 RESID 137 (R): N 117.518 117.518 118.701 -1.183 RESID 137 (R): HA 3.647 3.647 3.897 -0.250 RESID 137 (R): CA 58.904 58.904 59.383 -0.479 RESID 137 (R): CB 29.189 29.189 29.886 -0.697 RESID 137 (R): H 8.646 8.646 7.715 0.931 RESID 138 (L): N 121.658 121.658 119.671 1.987 RESID 138 (L): HA 3.905 3.905 4.095 -0.190 RESID 138 (L): CA 58.454 58.454 58.198 0.256 RESID 138 (L): CB 41.801 41.801 41.984 -0.183 RESID 138 (L): H 9.065 9.065 8.071 0.994 RESID 139 (A): N 120.012 120.012 122.254 -2.242 RESID 139 (A): HA 4.004 4.004 4.367 -0.363 RESID 139 (A): CA 55.174 55.174 55.358 -0.184 RESID 139 (A): CB 17.943 17.943 18.450 -0.507 RESID 139 (A): H 8.237 8.237 7.898 0.339 RESID 140 (L): N 119.522 119.522 119.835 -0.313 RESID 140 (L): HA 4.000 4.000 3.958 0.042 RESID 140 (L): CA 57.805 57.805 58.230 -0.425 RESID 140 (L): CB 42.324 42.324 41.699 0.625 RESID 140 (L): H 8.191 8.191 8.316 -0.125 RESID 141 (H): N 117.834 117.834 117.605 0.229 RESID 141 (H): HA 4.183 4.183 4.179 0.004 RESID 141 (H): CA 60.960 60.960 60.299 0.661 RESID 141 (H): CB 31.708 31.708 30.302 1.406 RESID 141 (H): H 8.253 8.253 8.292 -0.039 RESID 142 (V): N 113.700 113.700 118.120 -4.420 RESID 142 (V): HA 3.887 3.887 3.808 0.079 RESID 142 (V): CA 65.948 65.948 63.619 2.329 RESID 142 (V): CB 30.264 30.264 30.265 -0.001 RESID 142 (V): H 8.455 8.455 7.689 0.766 RESID 143 (Y): N 123.307 123.307 121.647 1.660 RESID 143 (Y): HA 4.320 4.320 4.451 -0.131 RESID 143 (Y): CA 61.934 61.934 61.089 0.845 RESID 143 (Y): CB 38.779 38.779 38.379 0.400 RESID 143 (Y): H 7.750 7.750 8.172 -0.422 RESID 144 (Q): N 118.560 118.560 116.877 1.683 RESID 144 (Q): HA 3.686 3.686 3.627 0.059 RESID 144 (Q): CA 58.055 58.055 58.218 -0.163 RESID 144 (Q): CB 27.859 27.859 28.430 -0.571 RESID 144 (Q): H 8.486 8.486 8.327 0.159 RESID 145 (H): N 114.312 114.312 115.693 -1.381 RESID 145 (H): HA 4.330 4.330 4.249 0.081 RESID 145 (H): CA 56.178 56.178 58.201 -2.023 RESID 145 (H): CB 27.751 27.751 30.183 -2.432 RESID 145 (H): H 7.350 7.350 7.543 -0.193 RESID 146 (G): N 106.537 106.537 105.372 1.165 RESID 146 (G): CA 45.715 45.715 44.757 0.958 RESID 146 (G): H 7.471 7.471 7.593 -0.122 RESID 147 (L): N 123.302 123.302 125.062 -1.760 RESID 147 (L): HA 4.496 4.496 4.433 0.063 RESID 147 (L): CA 54.259 54.259 53.573 0.686 RESID 147 (L): CB 41.033 41.033 41.486 -0.453 RESID 147 (L): H 7.933 7.933 7.683 0.250 RESID 148 (T): HA 4.523 4.523 4.313 0.210 RESID 148 (T): CA 61.027 61.027 63.760 -2.733 RESID 148 (T): CB 70.359 70.359 69.194 1.165 RESID 149 (G): CA 47.016 47.016 44.738 2.278 RESID 149 (G): H 8.458 8.458 8.941 -0.483 RESID 150 (F): N 123.408 123.408 120.303 3.105 RESID 150 (F): HA 4.555 4.555 4.866 -0.311 RESID 150 (F): CA 57.964 57.964 57.550 0.414 RESID 150 (F): CB 42.911 42.911 39.522 3.389 RESID 150 (F): H 9.331 9.331 8.122 1.209 RESID 151 (L): N 123.032 123.032 120.915 2.117 RESID 151 (L): HA 3.859 3.859 4.039 -0.180 RESID 151 (L): CA 58.454 58.454 58.507 -0.053 RESID 151 (L): CB 40.948 40.948 40.291 0.657 RESID 151 (L): H 8.470 8.470 8.000 0.470 RESID 152 (G): N 108.386 108.386 104.562 3.824 RESID 152 (G): CA 46.676 46.676 47.060 -0.384 RESID 152 (G): H 8.577 8.577 8.478 0.099 RESID 153 (Q): N 122.055 122.055 121.075 0.980 RESID 153 (Q): HA 3.532 3.532 3.624 -0.092 RESID 153 (Q): CA 57.844 57.844 57.709 0.135 RESID 153 (Q): CB 26.442 26.442 27.457 -1.016 RESID 153 (Q): H 7.106 7.106 7.815 -0.709 RESID 154 (V): N 116.706 116.706 120.022 -3.316 RESID 154 (V): HA 2.428 2.428 3.464 -1.036 RESID 154 (V): CA 66.089 66.089 66.559 -0.470 RESID 154 (V): CB 31.463 31.463 31.136 0.327 RESID 154 (V): H 7.033 7.033 8.357 -1.324 RESID 155 (T): N 114.165 114.165 116.775 -2.610 RESID 155 (T): HA 3.317 3.317 3.563 -0.246 RESID 155 (T): CA 67.050 67.050 67.565 -0.515 RESID 155 (T): CB 68.307 68.307 68.472 -0.164 RESID 155 (T): H 7.860 7.860 8.105 -0.245 RESID 156 (R): N 119.890 119.890 120.821 -0.931 RESID 156 (R): HA 3.769 3.769 3.905 -0.136 RESID 156 (R): CA 58.769 58.769 58.902 -0.133 RESID 156 (R): CB 28.693 28.693 29.429 -0.736 RESID 156 (R): H 7.019 7.019 7.919 -0.900 RESID 157 (F): N 118.242 118.242 118.828 -0.586 RESID 157 (F): HA 4.426 4.426 4.321 0.105 RESID 157 (F): CA 56.928 56.928 60.581 -3.653 RESID 157 (F): CB 35.794 35.794 37.901 -2.107 RESID 157 (F): H 8.030 8.030 7.973 0.057 RESID 158 (V): N 118.961 118.961 119.947 -0.986 RESID 158 (V): HA 3.425 3.425 3.914 -0.489 RESID 158 (V): CA 67.288 67.288 66.903 0.386 RESID 158 (V): CB 31.554 31.554 30.632 0.922 RESID 158 (V): H 7.607 7.607 8.340 -0.733 RESID 159 (V): N 119.773 119.773 120.611 -0.838 RESID 159 (V): HA 3.358 3.358 3.559 -0.201 RESID 159 (V): CA 67.570 67.570 67.331 0.239 RESID 159 (V): CB 32.355 32.355 31.400 0.955 RESID 159 (V): H 8.039 8.039 8.176 -0.137 RESID 160 (D): N 118.382 118.382 120.187 -1.805 RESID 160 (D): HA 4.293 4.293 4.322 -0.029 RESID 160 (D): CA 57.567 57.567 57.467 0.100 RESID 160 (D): CB 41.474 41.474 40.775 0.699 RESID 160 (D): H 8.752 8.752 8.175 0.577 RESID 161 (F): N 119.972 119.972 120.410 -0.438 RESID 161 (F): HA 4.175 4.175 4.076 0.099 RESID 161 (F): CA 62.688 62.688 61.028 1.660 RESID 161 (F): CB 39.789 39.789 39.279 0.511 RESID 161 (F): H 8.558 8.558 8.311 0.247 RESID 162 (M): N 116.261 116.261 119.752 -3.491 RESID 162 (M): HA 3.702 3.702 3.952 -0.250 RESID 162 (M): CA 59.342 59.342 59.823 -0.481 RESID 162 (M): CB 32.081 32.081 32.911 -0.830 RESID 162 (M): H 8.597 8.597 8.704 -0.107 RESID 163 (L): N 119.069 119.069 115.133 3.936 RESID 163 (L): HA 3.952 3.952 4.193 -0.241 RESID 163 (L): CA 57.856 57.856 56.275 1.581 RESID 163 (L): CB 42.236 42.236 41.642 0.594 RESID 163 (L): H 8.291 8.291 7.779 0.512 RESID 164 (H): N 113.591 113.591 115.303 -1.712 RESID 164 (H): HA 4.430 4.430 4.574 -0.144 RESID 164 (H): CA 57.289 57.289 57.534 -0.245 RESID 164 (H): CB 28.766 28.766 30.761 -1.995 RESID 164 (H): H 8.111 8.111 7.247 0.864 RESID 165 (H): N 115.730 115.730 118.113 -2.383 RESID 165 (H): HA 4.602 4.602 4.380 0.222 RESID 165 (H): CA 54.752 54.752 56.171 -1.419 RESID 165 (H): CB 26.766 26.766 29.089 -2.323 RESID 165 (H): H 7.789 7.789 7.985 -0.196 RESID 166 (C): N 109.533 109.533 115.662 -6.129 RESID 166 (C): HA 4.274 4.274 4.032 0.242 RESID 166 (C): CA 61.452 61.452 60.321 1.131 RESID 166 (C): CB 25.215 25.215 26.150 -0.935 RESID 166 (C): H 7.761 7.761 8.195 -0.434 RESID 167 (I): N 119.980 119.980 120.360 -0.380 RESID 167 (I): HA 3.563 3.563 3.705 -0.142 RESID 167 (I): CA 62.212 62.212 63.866 -1.654 RESID 167 (I): CB 35.969 35.969 36.324 -0.355 RESID 167 (I): H 7.574 7.574 8.192 -0.618 RESID 168 (A): N 121.737 121.737 123.203 -1.466 RESID 168 (A): HA 3.775 3.775 3.953 -0.178 RESID 168 (A): CA 55.082 55.082 55.411 -0.329 RESID 168 (A): CB 16.505 16.505 18.250 -1.745 RESID 168 (A): H 7.935 7.935 7.798 0.137 RESID 169 (R): N 118.369 118.369 118.302 0.067 RESID 169 (R): HA 3.550 3.550 3.987 -0.437 RESID 169 (R): CA 59.581 59.581 59.028 0.553 RESID 169 (R): CB 29.380 29.380 29.630 -0.250 RESID 169 (R): H 7.936 7.936 8.386 -0.450 RESID 170 (W): N 121.173 121.173 122.183 -1.010 RESID 170 (W): HA 3.763 3.763 4.210 -0.447 RESID 170 (W): CA 62.080 62.080 61.758 0.322 RESID 170 (W): CB 29.423 29.423 29.049 0.374 RESID 170 (W): H 7.259 7.259 7.545 -0.286 RESID 171 (I): N 117.994 117.994 118.734 -0.740 RESID 171 (I): HA 2.864 2.864 2.960 -0.096 RESID 171 (I): CA 65.347 65.347 64.705 0.642 RESID 171 (I): CB 37.781 37.781 37.555 0.226 RESID 171 (I): H 8.074 8.074 8.215 -0.141 RESID 172 (A): N 123.588 123.588 121.056 2.532 RESID 172 (A): HA 3.506 3.506 4.001 -0.495 RESID 172 (A): CA 55.685 55.685 54.606 1.079 RESID 172 (A): CB 17.050 17.050 18.335 -1.285 RESID 172 (A): H 8.511 8.511 7.830 0.681 RESID 173 (Q): N 117.382 117.382 115.935 1.447 RESID 173 (Q): HA 3.854 3.854 4.031 -0.177 RESID 173 (Q): CA 57.904 57.904 57.705 0.199 RESID 173 (Q): CB 28.141 28.141 28.939 -0.798 RESID 173 (Q): H 7.898 7.898 7.541 0.357 RESID 174 (R): N 116.800 116.800 115.903 0.897 RESID 174 (R): HA 4.097 4.097 4.082 0.015 RESID 174 (R): CA 55.395 55.395 55.596 -0.201 RESID 174 (R): CB 29.652 29.652 30.028 -0.376 RESID 174 (R): H 6.984 6.984 7.396 -0.412 RESID 175 (G): N 104.194 104.194 106.194 -2.000 RESID 175 (G): CA 44.340 44.340 44.670 -0.330 RESID 175 (G): H 7.418 7.418 7.309 0.109 RESID 176 (G): N 107.629 107.629 107.499 0.130 RESID 176 (G): CA 43.501 43.501 44.991 -1.490 RESID 176 (G): H 8.072 8.072 7.556 0.516 RESID 177 (W): N 117.887 117.887 121.162 -3.275 RESID 177 (W): HA 4.476 4.476 4.865 -0.389 RESID 177 (W): CA 61.083 61.083 59.442 1.641 RESID 177 (W): CB 30.927 30.927 29.484 1.443 RESID 177 (W): H 8.218 8.218 8.864 -0.646 RESID 178 (V): N 112.929 112.929 118.227 -5.298 RESID 178 (V): HA 3.688 3.688 4.053 -0.365 RESID 178 (V): CA 64.680 64.680 62.242 2.438 RESID 178 (V): CB 31.057 31.057 30.093 0.964 RESID 178 (V): H 8.284 8.284 7.853 0.431 RESID 179 (A): N 125.101 125.101 122.170 2.931 RESID 179 (A): HA 4.009 4.009 4.326 -0.317 RESID 179 (A): CA 54.344 54.344 53.666 0.678 RESID 179 (A): CB 18.555 18.555 18.718 -0.163 RESID 179 (A): H 7.670 7.670 7.723 -0.053 RESID 180 (A): N 119.081 119.081 123.110 -4.029 RESID 180 (A): HA 3.293 3.293 3.612 -0.319 RESID 180 (A): CA 52.783 52.783 54.901 -2.118 RESID 180 (A): CB 18.113 18.113 18.441 -0.328 RESID 180 (A): H 8.058 8.058 7.462 0.596 RESID 181 (L): N 114.169 114.169 112.780 1.389 RESID 181 (L): HA 3.911 3.911 3.954 -0.043 RESID 181 (L): CA 56.128 56.128 56.107 0.021 RESID 181 (L): CB 40.955 40.955 41.021 -0.066 RESID 181 (L): H 7.342 7.342 7.731 -0.389 RESID 182 (N): N 115.061 115.061 115.907 -0.846 RESID 182 (N): HA 4.743 4.743 4.697 0.046 RESID 182 (N): CA 52.508 52.508 52.820 -0.312 RESID 182 (N): CB 39.091 39.091 38.702 0.389 RESID 182 (N): H 7.289 7.289 7.804 -0.515 RESID 183 (L): N 119.889 119.889 119.063 0.826 RESID 183 (L): HA 4.125 4.125 4.601 -0.476 RESID 183 (L): CA 55.201 55.201 53.645 1.556 RESID 183 (L): CB 42.174 42.174 43.048 -0.874 RESID 183 (L): H 7.148 7.148 7.357 -0.209 RESID 184 (G): N 107.883 107.883 107.312 0.571 RESID 184 (G): CA 45.256 45.256 47.038 -1.782 RESID 184 (G): H 8.486 8.486 8.504 -0.018 RESID 185 (N): N 118.093 118.093 120.198 -2.105 RESID 185 (N): HA 4.755 4.755 4.583 0.172 RESID 185 (N): CA 52.812 52.812 52.917 -0.105 RESID 185 (N): CB 39.297 39.297 38.337 0.960 RESID 185 (N): H 8.074 8.074 8.567 -0.493 N HA C CA CB H RESID 20 (P): ----- -0.177 ----- 0.308 -0.349 ----- RESID 21 (S): 1.357 0.152 ----- -0.661 0.438 -0.212 RESID 22 (A): 1.303 -0.090 ----- 0.332 -1.680 -0.089 RESID 23 (S): -1.569 -0.350 ----- 0.350 -1.119 -0.356 RESID 24 (E): 0.534 -0.392 ----- -0.499 0.363 -0.394 RESID 25 (E): 1.254 -0.186 ----- 0.451 0.092 -0.282 RESID 26 (Q): 2.406 -0.307 ----- -0.161 0.165 0.039 RESID 27 (V): -2.816 0.105 ----- -0.078 0.689 -0.181 RESID 28 (A): 0.901 0.051 ----- 0.600 0.352 0.120 RESID 29 (Q): -0.783 -0.117 ----- 0.229 -0.265 0.003 RESID 30 (D): 3.367 -0.020 ----- 0.137 1.603 0.653 RESID 31 (T): -1.871 0.021 ----- -0.201 -0.466 -0.153 RESID 32 (E): -0.057 -0.324 ----- 1.187 0.312 -0.556 RESID 33 (E): -2.815 -0.023 ----- -0.550 0.029 -0.389 RESID 34 (V): 0.673 -0.553 ----- 0.642 0.916 -0.260 RESID 35 (F): -3.609 0.074 ----- -0.097 0.097 0.619 RESID 36 (R): -1.788 0.210 ----- 0.506 0.026 0.118 RESID 37 (S): -3.324 0.150 ----- -0.551 -0.192 -0.241 RESID 38 (Y): -1.585 -0.262 ----- -0.005 0.416 0.468 RESID 39 (V): -0.595 -0.071 ----- 0.240 -0.066 0.439 RESID 40 (F): -2.478 0.043 ----- -0.041 0.453 -0.010 RESID 41 (Y): -2.095 -0.025 ----- 2.903 -0.350 0.424 RESID 42 (R): 1.980 -0.167 ----- -1.870 -2.998 0.791 RESID 43 (H): 1.113 -0.157 ----- 0.668 -1.829 0.104 RESID 44 (Q): -2.437 -0.288 ----- -0.665 0.874 -0.157 RESID 45 (Q): 0.283 -0.107 ----- -0.457 -0.576 -0.182 RESID 46 (E): -0.044 -0.058 ----- -0.164 -0.245 0.289 RESID 47 (Q): 1.676 -0.394 ----- -0.353 0.226 -0.092 RESID 48 (E): -0.232 -0.144 ----- -0.909 -0.486 -0.034 RESID 49 (A): -0.170 -0.075 ----- -0.151 -0.175 -0.024 RESID 50 (E): 2.288 -0.360 ----- 1.523 -3.654 -0.259 RESID 51 (G): 2.765 ----- ----- 0.938 ----- -0.535 RESID 52 (V): -0.471 0.055 ----- -0.676 1.166 0.247 RESID 53 (A): 0.705 0.333 ----- -0.864 1.740 -0.548 RESID 54 (A): 1.540 -0.011 ----- -1.402 -0.571 0.198 RESID 55 (P): ----- -0.144 ----- 0.376 -0.664 ----- RESID 56 (A): 1.640 -0.216 ----- ----- 1.387 -0.207 RESID 57 (D): 3.449 0.092 ----- -1.679 2.108 0.399 RESID 58 (P): ----- -0.338 ----- 0.703 0.708 ----- RESID 59 (E): ----- 0.111 ----- -1.036 -3.362 ----- RESID 60 (M): ----- -0.420 ----- -1.232 -0.544 -1.860 RESID 61 (V): -1.819 -0.059 ----- 0.625 0.777 -0.959 RESID 62 (T): -5.214 0.096 ----- -2.128 -0.473 -0.575 RESID 63 (L): 1.715 -0.520 ----- 1.228 -1.121 -1.263 RESID 64 (P): ----- 0.019 ----- 0.078 0.823 ----- RESID 65 (L): 2.213 -0.242 ----- 0.487 1.154 0.138 RESID 66 (Q): 2.763 -0.514 ----- 0.198 -0.769 -0.016 RESID 67 (P): ----- -0.342 ----- 0.655 0.018 ----- RESID 68 (S): -3.061 -0.024 ----- -1.188 -0.039 -0.049 RESID 69 (S): 0.683 -0.238 ----- -0.199 -1.171 0.127 RESID 70 (T): 2.175 -0.217 ----- 0.550 -0.387 0.134 RESID 71 (M): -1.986 0.178 ----- -0.303 0.374 0.201 RESID 72 (G): 2.672 ----- ----- -0.543 ----- -0.480 RESID 73 (Q): 1.415 -0.357 ----- -0.119 -0.128 0.112 RESID 74 (V): -0.513 -0.299 ----- 0.453 -0.179 0.664 RESID 75 (G): -1.667 ----- ----- 0.924 ----- 0.087 RESID 76 (R): -2.423 -0.363 ----- 0.250 0.257 -0.015 RESID 77 (Q): -0.917 -0.107 ----- -0.160 -0.708 0.123 RESID 78 (L): -3.486 0.069 ----- -0.446 -0.630 -0.122 RESID 79 (A): 1.318 -0.296 ----- -0.004 -0.633 -0.481 RESID 80 (I): 0.109 -0.110 ----- -0.915 0.106 0.147 RESID 81 (I): ----- 0.047 ----- -0.108 0.110 -0.188 RESID 82 (G): ----- ----- ----- 1.064 ----- -0.358 RESID 83 (D): -3.223 -0.105 ----- -0.359 0.589 -0.492 RESID 84 (D): -2.477 -0.215 ----- -0.018 0.550 0.091 RESID 85 (I): 0.901 -0.049 ----- -1.264 0.142 -0.452 RESID 86 (N): 0.017 -0.097 ----- -0.718 -0.906 0.286 RESID 87 (R): -0.758 0.088 ----- 0.240 0.153 0.291 RESID 88 (R): -2.075 0.023 ----- -0.914 0.057 -0.788 RESID 89 (Y): -0.020 0.126 ----- 1.474 1.700 -0.438 RESID 90 (D): ----- 0.072 ----- 1.356 0.560 0.274 RESID 91 (S): -0.003 -0.260 ----- -0.016 -1.280 1.059 RESID 92 (E): 2.240 -0.144 ----- 0.184 0.462 -0.474 RESID 93 (F): ----- 0.002 ----- -1.074 -0.127 0.017 RESID 94 (Q): 1.344 -0.195 ----- 0.837 0.086 0.370 RESID 95 (T): -1.560 -0.165 ----- -0.275 -0.435 0.434 RESID 96 (M): 2.307 0.038 ----- 1.823 0.784 -0.087 RESID 97 (L): -2.461 -0.363 ----- -0.199 0.483 -0.300 RESID 98 (Q): 0.180 -0.298 ----- -0.009 -1.301 -0.324 RESID 99 (H): -0.677 0.013 ----- 0.453 -1.311 -0.422 RESID 100 (L): 0.775 -0.455 ----- 1.517 -0.740 0.421 RESID 101 (Q): -5.879 -0.092 ----- 0.109 0.983 -0.117 RESID 102 (P): ----- 0.673 ----- -0.415 -0.435 ----- RESID 103 (T): 6.896 -0.037 ----- -1.226 1.722 1.340 RESID 104 (A): -1.108 -1.010 ----- 0.694 -0.719 0.258 RESID 105 (E): -1.805 -0.231 ----- 0.444 -0.160 -0.432 RESID 106 (N): -3.219 0.375 ----- -0.292 -0.021 -0.619 RESID 107 (A): -2.216 -0.315 ----- 1.023 -0.539 0.522 RESID 108 (Y): 1.633 -0.763 ----- 0.802 0.197 1.071 RESID 109 (E): 2.699 -0.038 ----- 0.601 0.031 0.717 RESID 110 (Y): -0.095 0.009 ----- -1.562 -2.283 0.621 RESID 111 (F): -1.523 -0.252 ----- 1.272 0.331 0.490 RESID 112 (T): 1.845 0.475 ----- 0.807 -0.118 -0.095 RESID 113 (K): 2.071 -0.265 ----- 1.492 1.047 1.136 RESID 114 (I): 0.995 -0.503 ----- 2.149 1.261 0.082 RESID 115 (A): -1.804 -0.798 ----- -0.459 -1.246 0.165 RESID 116 (T): -2.649 -0.473 ----- 1.190 -0.483 -0.072 RESID 117 (S): 0.452 -0.276 ----- 0.523 -0.496 -0.775 RESID 118 (L): 1.239 -0.461 ----- 0.422 -0.542 0.105 RESID 119 (F): -5.959 0.205 ----- -1.317 0.518 -1.903 RESID 120 (E): 3.366 -0.064 ----- 0.175 0.332 -0.506 RESID 121 (S): -5.126 0.182 ----- -2.701 -0.842 0.029 RESID 122 (G): 3.998 ----- ----- -0.423 ----- 0.071 RESID 123 (I): -2.690 -0.577 ----- 1.317 0.613 -0.220 RESID 124 (N): -4.544 -0.730 ----- -0.429 -2.608 -1.625 RESID 125 (W): -3.752 -0.152 ----- 0.154 0.665 -0.384 RESID 126 (G): 1.800 ----- ----- 1.440 ----- 0.219 RESID 127 (R): -2.789 -0.147 ----- 0.834 1.460 0.972 RESID 128 (V): 0.209 -0.327 ----- 1.065 -0.675 -0.358 RESID 129 (V): 2.401 -0.085 ----- 1.905 0.779 0.659 RESID 130 (A): -0.481 -0.115 ----- -0.360 -0.942 0.920 RESID 131 (L): 0.171 -0.575 ----- 0.109 -1.722 0.058 RESID 132 (L): 1.830 -0.341 ----- 0.816 -2.441 0.199 RESID 133 (G): -1.359 ----- ----- 0.602 ----- 0.209 RESID 134 (F): 2.776 0.435 ----- 2.187 0.646 0.293 RESID 135 (G): -3.061 ----- ----- 0.725 ----- 0.974 RESID 136 (Y): -1.492 0.002 ----- 1.523 0.358 0.642 RESID 137 (R): -1.183 -0.250 ----- -0.479 -0.697 0.931 RESID 138 (L): 1.987 -0.190 ----- 0.256 -0.183 0.994 RESID 139 (A): -2.242 -0.363 ----- -0.184 -0.507 0.339 RESID 140 (L): -0.313 0.042 ----- -0.425 0.625 -0.125 RESID 141 (H): 0.229 0.004 ----- 0.661 1.406 -0.039 RESID 142 (V): -4.420 0.079 ----- 2.329 -0.001 0.766 RESID 143 (Y): 1.660 -0.131 ----- 0.845 0.400 -0.422 RESID 144 (Q): 1.683 0.059 ----- -0.163 -0.571 0.159 RESID 145 (H): -1.381 0.081 ----- -2.023 -2.432 -0.193 RESID 146 (G): 1.165 ----- ----- 0.958 ----- -0.122 RESID 147 (L): -1.760 0.063 ----- 0.686 -0.453 0.250 RESID 148 (T): ----- 0.210 ----- -2.733 1.165 ----- RESID 149 (G): ----- ----- ----- 2.278 ----- -0.483 RESID 150 (F): 3.105 -0.311 ----- 0.414 3.389 1.209 RESID 151 (L): 2.117 -0.180 ----- -0.053 0.657 0.470 RESID 152 (G): 3.824 ----- ----- -0.384 ----- 0.099 RESID 153 (Q): 0.980 -0.092 ----- 0.135 -1.016 -0.709 RESID 154 (V): -3.316 -1.036 ----- -0.470 0.327 -1.324 RESID 155 (T): -2.610 -0.246 ----- -0.515 -0.164 -0.245 RESID 156 (R): -0.931 -0.136 ----- -0.133 -0.736 -0.900 RESID 157 (F): -0.586 0.105 ----- -3.653 -2.107 0.057 RESID 158 (V): -0.986 -0.489 ----- 0.386 0.922 -0.733 RESID 159 (V): -0.838 -0.201 ----- 0.239 0.955 -0.137 RESID 160 (D): -1.805 -0.029 ----- 0.100 0.699 0.577 RESID 161 (F): -0.438 0.099 ----- 1.660 0.511 0.247 RESID 162 (M): -3.491 -0.250 ----- -0.481 -0.830 -0.107 RESID 163 (L): 3.936 -0.241 ----- 1.581 0.594 0.512 RESID 164 (H): -1.712 -0.144 ----- -0.245 -1.995 0.864 RESID 165 (H): -2.383 0.222 ----- -1.419 -2.323 -0.196 RESID 166 (C): -6.129 0.242 ----- 1.131 -0.935 -0.434 RESID 167 (I): -0.380 -0.142 ----- -1.654 -0.355 -0.618 RESID 168 (A): -1.466 -0.178 ----- -0.329 -1.745 0.137 RESID 169 (R): 0.067 -0.437 ----- 0.553 -0.250 -0.450 RESID 170 (W): -1.010 -0.447 ----- 0.322 0.374 -0.286 RESID 171 (I): -0.740 -0.096 ----- 0.642 0.226 -0.141 RESID 172 (A): 2.532 -0.495 ----- 1.079 -1.285 0.681 RESID 173 (Q): 1.447 -0.177 ----- 0.199 -0.798 0.357 RESID 174 (R): 0.897 0.015 ----- -0.201 -0.376 -0.412 RESID 175 (G): -2.000 ----- ----- -0.330 ----- 0.109 RESID 176 (G): 0.130 ----- ----- -1.490 ----- 0.516 RESID 177 (W): -3.275 -0.389 ----- 1.641 1.443 -0.646 RESID 178 (V): -5.298 -0.365 ----- 2.438 0.964 0.431 RESID 179 (A): 2.931 -0.317 ----- 0.678 -0.163 -0.053 RESID 180 (A): -4.029 -0.319 ----- -2.118 -0.328 0.596 RESID 181 (L): 1.389 -0.043 ----- 0.021 -0.066 -0.389 RESID 182 (N): -0.846 0.046 ----- -0.312 0.389 -0.515 RESID 183 (L): 0.826 -0.476 ----- 1.556 -0.874 -0.209 RESID 184 (G): 0.571 ----- ----- -1.782 ----- -0.018 RESID 185 (N): -2.105 0.172 ----- -0.105 0.960 -0.493 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 153 Average Difference: 0.357 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 181 Average Difference: 0.108 +/- 0.293 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: 1.043 ppm Count: 166 Average Difference: -0.098 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 153 Average Difference: 0.119 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 159 Average Difference: 0.007 +/- 0.544 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.033 -0.199 RESID 19 (L): HA 4.523 4.523 4.709 -0.186 RESID 19 (L): CA 52.690 52.690 53.665 -0.975 RESID 19 (L): CB 41.808 41.808 42.117 -0.310 RESID 19 (L): H 8.080 8.080 7.653 0.427 RESID 20 (P): HA 4.353 4.353 4.491 -0.138 RESID 20 (P): CA 62.826 62.826 62.625 0.201 RESID 20 (P): CB 31.969 31.969 32.221 -0.252 RESID 21 (S): N 116.268 116.268 114.420 1.848 RESID 21 (S): HA 4.249 4.249 4.149 0.100 RESID 21 (S): CA 58.338 58.338 58.780 -0.442 RESID 21 (S): CB 63.856 63.856 63.350 0.506 RESID 21 (S): H 8.246 8.246 8.322 -0.076 RESID 22 (A): N 125.246 125.246 124.749 0.497 RESID 22 (A): HA 4.405 4.405 4.555 -0.150 RESID 22 (A): CA 52.086 52.086 52.057 0.029 RESID 22 (A): CB 19.582 19.582 20.723 -1.141 RESID 22 (A): H 8.192 8.192 8.284 -0.092 RESID 23 (S): N 114.236 114.236 115.008 -0.772 RESID 23 (S): HA 4.469 4.469 4.875 -0.406 RESID 23 (S): CA 57.386 57.386 56.207 1.179 RESID 23 (S): CB 64.582 64.582 65.842 -1.260 RESID 23 (S): H 8.081 8.081 8.147 -0.066 RESID 24 (E): N 124.005 124.005 122.708 1.297 RESID 24 (E): HA 3.534 3.534 3.874 -0.340 RESID 24 (E): CA 59.772 59.772 59.928 -0.156 RESID 24 (E): CB 29.798 29.798 29.141 0.657 RESID 24 (E): H 8.702 8.702 8.968 -0.266 RESID 25 (E): N 118.390 118.390 118.652 -0.262 RESID 25 (E): HA 3.796 3.796 3.973 -0.177 RESID 25 (E): CA 59.939 59.939 59.436 0.503 RESID 25 (E): CB 29.217 29.217 29.076 0.141 RESID 25 (E): H 8.559 8.559 8.852 -0.293 RESID 26 (Q): N 120.776 120.776 118.705 2.071 RESID 26 (Q): HA 3.916 3.916 4.205 -0.289 RESID 26 (Q): CA 58.343 58.343 58.424 -0.081 RESID 26 (Q): CB 28.119 28.119 27.956 0.163 RESID 26 (Q): H 7.764 7.764 7.721 0.043 RESID 27 (V): N 118.723 118.723 121.686 -2.963 RESID 27 (V): HA 3.933 3.933 3.767 0.166 RESID 27 (V): CA 66.285 66.285 66.428 -0.143 RESID 27 (V): CB 31.596 31.596 31.465 0.131 RESID 27 (V): H 8.062 8.062 8.158 -0.096 RESID 28 (A): N 122.902 122.902 121.630 1.272 RESID 28 (A): HA 4.026 4.026 3.982 0.044 RESID 28 (A): CA 56.178 56.178 55.256 0.922 RESID 28 (A): CB 18.463 18.463 18.177 0.286 RESID 28 (A): H 8.412 8.412 8.176 0.236 RESID 29 (Q): N 117.996 117.996 118.363 -0.367 RESID 29 (Q): HA 4.084 4.084 4.077 0.007 RESID 29 (Q): CA 59.063 59.063 58.854 0.209 RESID 29 (Q): CB 28.452 28.452 28.624 -0.172 RESID 29 (Q): H 7.900 7.900 7.861 0.039 RESID 30 (D): N 121.907 121.907 119.056 2.851 RESID 30 (D): HA 4.521 4.521 4.330 0.191 RESID 30 (D): CA 57.038 57.038 57.091 -0.053 RESID 30 (D): CB 41.939 41.939 40.207 1.732 RESID 30 (D): H 8.888 8.888 8.199 0.689 RESID 31 (T): N 114.861 114.861 116.860 -1.999 RESID 31 (T): HA 3.493 3.493 3.509 -0.016 RESID 31 (T): CA 66.946 66.946 67.209 -0.263 RESID 31 (T): CB 68.523 68.523 68.936 -0.413 RESID 31 (T): H 8.069 8.069 8.105 -0.036 RESID 32 (E): N 120.848 120.848 120.837 0.011 RESID 32 (E): HA 3.597 3.597 3.962 -0.365 RESID 32 (E): CA 60.899 60.899 59.292 1.607 RESID 32 (E): CB 28.963 28.963 28.740 0.223 RESID 32 (E): H 7.578 7.578 7.873 -0.295 RESID 33 (E): N 117.741 117.741 120.177 -2.436 RESID 33 (E): HA 3.938 3.938 4.034 -0.096 RESID 33 (E): CA 58.768 58.768 59.502 -0.734 RESID 33 (E): CB 29.708 29.708 29.717 -0.009 RESID 33 (E): H 7.446 7.446 7.818 -0.372 RESID 34 (V): N 120.239 120.239 119.644 0.595 RESID 34 (V): HA 3.108 3.108 3.687 -0.579 RESID 34 (V): CA 66.979 66.979 66.513 0.466 RESID 34 (V): CB 31.884 31.884 30.987 0.897 RESID 34 (V): H 7.792 7.792 8.190 -0.398 RESID 35 (F): N 117.559 117.559 120.779 -3.220 RESID 35 (F): HA 4.209 4.209 4.106 0.103 RESID 35 (F): CA 61.592 61.592 62.127 -0.535 RESID 35 (F): CB 39.066 39.066 39.032 0.035 RESID 35 (F): H 8.895 8.895 8.424 0.471 RESID 36 (R): N 116.705 116.705 118.827 -2.122 RESID 36 (R): HA 3.555 3.555 3.945 -0.390 RESID 36 (R): CA 59.906 59.906 59.684 0.222 RESID 36 (R): CB 29.654 29.654 29.817 -0.163 RESID 36 (R): H 8.182 8.182 8.319 -0.137 RESID 37 (S): N 112.628 112.628 114.494 -1.866 RESID 37 (S): HA 4.122 4.122 4.084 0.038 RESID 37 (S): CA 61.258 61.258 61.594 -0.336 RESID 37 (S): CB 63.089 63.089 63.254 -0.165 RESID 37 (S): H 7.845 7.845 8.204 -0.359 RESID 38 (Y): N 122.458 122.458 124.551 -2.093 RESID 38 (Y): HA 3.927 3.927 4.358 -0.431 RESID 38 (Y): CA 62.006 62.006 61.397 0.609 RESID 38 (Y): CB 38.892 38.892 38.399 0.493 RESID 38 (Y): H 8.793 8.793 8.223 0.570 RESID 39 (V): N 115.951 115.951 118.611 -2.660 RESID 39 (V): HA 3.209 3.209 2.993 0.216 RESID 39 (V): CA 65.982 65.982 64.592 1.390 RESID 39 (V): CB 30.884 30.884 30.292 0.592 RESID 39 (V): H 8.348 8.348 7.777 0.571 RESID 40 (F): N 119.608 119.608 121.858 -2.250 RESID 40 (F): HA 3.915 3.915 3.862 0.053 RESID 40 (F): CA 61.651 61.651 61.952 -0.301 RESID 40 (F): CB 39.411 39.411 38.599 0.812 RESID 40 (F): H 7.596 7.596 8.026 -0.430 RESID 41 (Y): N 117.686 117.686 119.388 -1.702 RESID 41 (Y): HA 3.818 3.818 4.013 -0.195 RESID 41 (Y): CA 63.446 63.446 60.500 2.946 RESID 41 (Y): CB 37.528 37.528 37.996 -0.468 RESID 41 (Y): H 8.578 8.578 8.194 0.384 RESID 42 (R): N 121.382 121.382 119.228 2.154 RESID 42 (R): HA 3.581 3.581 3.733 -0.152 RESID 42 (R): CA 57.999 57.999 59.927 -1.928 RESID 42 (R): CB 26.992 26.992 29.998 -3.006 RESID 42 (R): H 8.784 8.784 7.853 0.931 RESID 43 (H): N 118.684 118.684 117.149 1.535 RESID 43 (H): HA 4.291 4.291 4.339 -0.048 RESID 43 (H): CA 60.041 60.041 57.625 2.416 RESID 43 (H): CB 27.938 27.938 29.212 -1.274 RESID 43 (H): H 8.268 8.268 8.375 -0.107 RESID 44 (Q): N 117.841 117.841 119.151 -1.310 RESID 44 (Q): HA 3.638 3.638 3.792 -0.154 RESID 44 (Q): CA 58.681 58.681 59.164 -0.483 RESID 44 (Q): CB 28.977 28.977 28.145 0.832 RESID 44 (Q): H 7.722 7.722 7.763 -0.041 RESID 45 (Q): N 117.756 117.756 118.044 -0.288 RESID 45 (Q): HA 3.932 3.932 4.074 -0.142 RESID 45 (Q): CA 57.923 57.923 58.576 -0.653 RESID 45 (Q): CB 28.039 28.039 28.659 -0.620 RESID 45 (Q): H 7.808 7.808 8.190 -0.382 RESID 46 (E): N 119.876 119.876 120.291 -0.415 RESID 46 (E): HA 3.951 3.951 3.917 0.034 RESID 46 (E): CA 58.956 58.956 59.736 -0.779 RESID 46 (E): CB 29.166 29.166 29.036 0.130 RESID 46 (E): H 7.781 7.781 7.882 -0.101 RESID 47 (Q): N 118.282 118.282 116.541 1.741 RESID 47 (Q): HA 3.800 3.800 4.188 -0.388 RESID 47 (Q): CA 57.892 57.892 57.766 0.126 RESID 47 (Q): CB 28.662 28.662 28.062 0.600 RESID 47 (Q): H 7.775 7.775 7.576 0.199 RESID 48 (E): N 118.519 118.519 115.252 3.267 RESID 48 (E): HA 4.009 4.009 4.142 -0.133 RESID 48 (E): CA 57.586 57.586 57.963 -0.377 RESID 48 (E): CB 28.922 28.922 29.479 -0.557 RESID 48 (E): H 7.721 7.721 8.008 -0.287 RESID 49 (A): N 121.657 121.657 123.015 -1.358 RESID 49 (A): HA 4.140 4.140 4.261 -0.121 RESID 49 (A): CA 53.389 53.389 53.354 0.035 RESID 49 (A): CB 19.111 19.111 19.904 -0.793 RESID 49 (A): H 7.675 7.675 7.816 -0.141 RESID 50 (E): N 116.803 116.803 113.630 3.173 RESID 50 (E): HA 4.182 4.182 4.520 -0.338 RESID 50 (E): CA 56.420 56.420 55.418 1.002 RESID 50 (E): CB 29.798 29.798 33.034 -3.236 RESID 50 (E): H 8.106 8.106 8.076 0.030 RESID 51 (G): N 109.812 109.812 107.006 2.806 RESID 51 (G): CA 45.739 45.739 45.399 0.340 RESID 51 (G): H 8.060 8.060 8.566 -0.506 RESID 52 (V): N 118.668 118.668 117.368 1.300 RESID 52 (V): HA 4.001 4.001 4.225 -0.224 RESID 52 (V): CA 62.175 62.175 61.471 0.704 RESID 52 (V): CB 32.294 32.294 31.394 0.900 RESID 52 (V): H 7.718 7.718 7.524 0.194 RESID 53 (A): N 125.624 125.624 125.656 -0.032 RESID 53 (A): HA 4.220 4.220 4.046 0.174 RESID 53 (A): CA 51.869 51.869 52.666 -0.797 RESID 53 (A): CB 19.065 19.065 17.200 1.865 RESID 53 (A): H 8.073 8.073 8.694 -0.621 RESID 54 (A): N 123.638 123.638 121.840 1.798 RESID 54 (A): HA 4.472 4.472 4.619 -0.147 RESID 54 (A): CA 49.869 49.869 50.092 -0.223 RESID 54 (A): CB 18.488 18.488 19.634 -1.146 RESID 54 (A): H 7.718 7.718 7.406 0.312 RESID 55 (P): HA 4.292 4.292 4.580 -0.288 RESID 55 (P): CA 62.966 62.966 63.302 -0.336 RESID 55 (P): CB 31.754 31.754 32.286 -0.532 RESID 56 (A): N 124.218 124.218 124.870 -0.652 RESID 56 (A): HA 4.220 4.220 4.349 -0.129 RESID 56 (A): CB 19.119 19.119 19.652 -0.533 RESID 56 (A): H 8.259 8.259 8.451 -0.192 RESID 57 (D): N 120.884 120.884 123.000 -2.116 RESID 57 (D): HA 4.572 4.572 4.765 -0.193 RESID 57 (D): CA 52.742 52.742 53.939 -1.197 RESID 57 (D): CB 41.642 41.642 41.973 -0.331 RESID 57 (D): H 7.829 7.829 8.506 -0.677 RESID 58 (P): HA 4.052 4.052 4.553 -0.501 RESID 58 (P): CA 64.128 64.128 62.978 1.150 RESID 58 (P): CB 31.989 31.989 30.916 1.073 RESID 59 (E): HA 4.549 4.549 4.360 0.189 RESID 59 (E): CA 54.266 54.266 55.739 -1.473 RESID 59 (E): CB 29.285 29.285 30.932 -1.647 RESID 60 (M): HA 3.846 3.846 4.283 -0.437 RESID 60 (M): CA 57.219 57.219 58.274 -1.055 RESID 60 (M): CB 31.894 31.894 32.156 -0.262 RESID 60 (M): H 7.070 7.070 8.557 -1.487 RESID 61 (V): N 113.014 113.014 119.706 -6.692 RESID 61 (V): HA 4.051 4.051 3.816 0.235 RESID 61 (V): CA 62.799 62.799 63.845 -1.046 RESID 61 (V): CB 31.993 31.993 31.590 0.403 RESID 61 (V): H 6.833 6.833 7.935 -1.102 RESID 62 (T): N 110.188 110.188 109.955 0.233 RESID 62 (T): HA 4.230 4.230 3.910 0.320 RESID 62 (T): CA 60.947 60.947 63.279 -2.333 RESID 62 (T): CB 69.192 69.192 68.524 0.668 RESID 62 (T): H 7.101 7.101 7.808 -0.707 RESID 63 (L): N 125.158 125.158 123.190 1.968 RESID 63 (L): HA 4.205 4.205 4.815 -0.610 RESID 63 (L): CA 52.688 52.688 51.968 0.720 RESID 63 (L): CB 42.252 42.252 42.173 0.079 RESID 63 (L): H 7.079 7.079 8.131 -1.052 RESID 64 (P): HA 4.282 4.282 4.434 -0.152 RESID 64 (P): CA 62.613 62.613 62.668 -0.055 RESID 64 (P): CB 30.705 30.705 30.401 0.304 RESID 65 (L): N 122.384 122.384 119.311 3.073 RESID 65 (L): HA 4.234 4.234 4.644 -0.410 RESID 65 (L): CA 54.499 54.499 52.694 1.805 RESID 65 (L): CB 43.438 43.438 42.535 0.903 RESID 65 (L): H 7.653 7.653 7.540 0.113 RESID 66 (Q): N 121.802 121.802 119.536 2.266 RESID 66 (Q): HA 4.209 4.209 4.742 -0.533 RESID 66 (Q): CA 52.783 52.783 52.349 0.434 RESID 66 (Q): CB 28.136 28.136 28.936 -0.800 RESID 66 (Q): H 8.634 8.634 8.415 0.219 RESID 67 (P): HA 4.139 4.139 4.468 -0.329 RESID 67 (P): CA 64.488 64.488 63.830 0.658 RESID 67 (P): CB 32.003 32.003 32.223 -0.220 RESID 68 (S): N 111.024 111.024 112.268 -1.244 RESID 68 (S): HA 4.313 4.313 4.565 -0.252 RESID 68 (S): CA 57.991 57.991 57.770 0.221 RESID 68 (S): CB 63.252 63.252 63.762 -0.510 RESID 68 (S): H 8.119 8.119 7.842 0.277 RESID 69 (S): N 117.598 117.598 117.638 -0.040 RESID 69 (S): HA 4.440 4.440 4.820 -0.380 RESID 69 (S): CA 57.518 57.518 57.101 0.417 RESID 69 (S): CB 64.587 64.587 65.000 -0.413 RESID 69 (S): H 7.723 7.723 7.576 0.147 RESID 70 (T): N 121.887 121.887 117.491 4.396 RESID 70 (T): HA 3.873 3.873 3.996 -0.123 RESID 70 (T): CA 66.723 66.723 66.095 0.628 RESID 70 (T): CB 68.385 68.385 68.751 -0.366 RESID 70 (T): H 8.827 8.827 8.836 -0.009 RESID 71 (M): N 117.344 117.344 120.377 -3.033 RESID 71 (M): HA 4.469 4.469 4.186 0.283 RESID 71 (M): CA 56.260 56.260 59.422 -3.162 RESID 71 (M): CB 31.696 31.696 31.660 0.036 RESID 71 (M): H 8.454 8.454 8.206 0.248 RESID 72 (G): N 108.884 108.884 103.811 5.073 RESID 72 (G): CA 46.884 46.884 46.906 -0.022 RESID 72 (G): H 7.979 7.979 8.048 -0.069 RESID 73 (Q): N 121.522 121.522 120.946 0.576 RESID 73 (Q): HA 3.857 3.857 4.355 -0.498 RESID 73 (Q): CA 58.220 58.220 58.434 -0.213 RESID 73 (Q): CB 28.309 28.309 28.688 -0.379 RESID 73 (Q): H 7.859 7.859 7.827 0.032 RESID 74 (V): N 121.291 121.291 120.965 0.326 RESID 74 (V): HA 3.359 3.359 3.821 -0.462 RESID 74 (V): CA 67.150 67.150 66.314 0.837 RESID 74 (V): CB 31.249 31.249 30.978 0.271 RESID 74 (V): H 8.155 8.155 7.934 0.221 RESID 75 (G): N 105.037 105.037 107.057 -2.020 RESID 75 (G): CA 48.385 48.385 47.530 0.855 RESID 75 (G): H 8.154 8.154 8.031 0.123 RESID 76 (R): N 119.292 119.292 120.819 -1.527 RESID 76 (R): HA 3.320 3.320 3.737 -0.417 RESID 76 (R): CA 59.540 59.540 59.962 -0.422 RESID 76 (R): CB 30.130 30.130 29.804 0.326 RESID 76 (R): H 7.512 7.512 7.602 -0.090 RESID 77 (Q): N 118.008 118.008 118.211 -0.203 RESID 77 (Q): HA 3.951 3.951 4.104 -0.153 RESID 77 (Q): CA 58.337 58.337 58.543 -0.206 RESID 77 (Q): CB 27.512 27.512 28.002 -0.490 RESID 77 (Q): H 7.852 7.852 7.864 -0.012 RESID 78 (L): N 116.018 116.018 119.953 -3.935 RESID 78 (L): HA 4.078 4.078 3.987 0.091 RESID 78 (L): CA 57.391 57.391 57.928 -0.537 RESID 78 (L): CB 40.999 40.999 41.660 -0.661 RESID 78 (L): H 8.412 8.412 8.416 -0.004 RESID 79 (A): N 120.914 120.914 120.826 0.088 RESID 79 (A): HA 3.896 3.896 4.043 -0.147 RESID 79 (A): CA 54.789 54.789 54.969 -0.180 RESID 79 (A): CB 17.880 17.880 18.143 -0.264 RESID 79 (A): H 7.789 7.789 8.522 -0.733 RESID 80 (I): N 117.984 117.984 118.048 -0.064 RESID 80 (I): HA 3.895 3.895 3.835 0.060 RESID 80 (I): CA 63.576 63.576 64.511 -0.935 RESID 80 (I): CB 38.607 38.607 38.526 0.081 RESID 80 (I): H 7.690 7.690 7.487 0.203 RESID 81 (I): HA 3.984 3.984 3.906 0.078 RESID 81 (I): CA 63.608 63.608 63.445 0.163 RESID 81 (I): CB 37.587 37.587 37.358 0.230 RESID 81 (I): H 7.910 7.910 8.111 -0.201 RESID 82 (G): CA 45.566 45.566 44.855 0.711 RESID 82 (G): H 7.765 7.765 8.288 -0.523 RESID 83 (D): N 119.914 119.914 122.872 -2.958 RESID 83 (D): HA 4.332 4.332 4.338 -0.006 RESID 83 (D): CA 58.161 58.161 57.858 0.303 RESID 83 (D): CB 41.771 41.771 41.268 0.503 RESID 83 (D): H 7.400 7.400 7.743 -0.343 RESID 84 (D): N 116.566 116.566 118.953 -2.387 RESID 84 (D): HA 4.200 4.200 4.335 -0.135 RESID 84 (D): CA 57.270 57.270 58.166 -0.896 RESID 84 (D): CB 40.593 40.593 40.782 -0.189 RESID 84 (D): H 8.523 8.523 8.067 0.456 RESID 85 (I): N 120.454 120.454 118.299 2.155 RESID 85 (I): HA 3.753 3.753 3.794 -0.041 RESID 85 (I): CA 63.782 63.782 64.663 -0.881 RESID 85 (I): CB 37.546 37.546 37.232 0.314 RESID 85 (I): H 7.707 7.707 8.046 -0.339 RESID 86 (N): N 118.583 118.583 118.840 -0.257 RESID 86 (N): HA 4.472 4.472 4.513 -0.041 RESID 86 (N): CA 56.087 56.087 56.745 -0.658 RESID 86 (N): CB 37.614 37.614 38.745 -1.131 RESID 86 (N): H 8.440 8.440 8.227 0.213 RESID 87 (R): N 117.819 117.819 118.716 -0.897 RESID 87 (R): HA 4.043 4.043 4.014 0.029 RESID 87 (R): CA 59.035 59.035 58.688 0.347 RESID 87 (R): CB 29.845 29.845 29.805 0.040 RESID 87 (R): H 8.214 8.214 7.909 0.305 RESID 88 (R): N 117.971 117.971 117.752 0.219 RESID 88 (R): HA 3.965 3.965 4.103 -0.138 RESID 88 (R): CA 58.161 58.161 58.938 -0.777 RESID 88 (R): CB 30.376 30.376 30.768 -0.392 RESID 88 (R): H 7.438 7.438 8.042 -0.604 RESID 89 (Y): N 114.591 114.591 115.948 -1.357 RESID 89 (Y): HA 4.753 4.753 4.591 0.162 RESID 89 (Y): CA 59.481 59.481 59.998 -0.517 RESID 89 (Y): CB 39.610 39.610 39.060 0.550 RESID 89 (Y): H 7.635 7.635 8.476 -0.841 RESID 90 (D): HA 4.820 4.820 4.411 0.409 RESID 90 (D): CA 58.200 58.200 57.273 0.927 RESID 90 (D): CB 41.407 41.407 40.675 0.732 RESID 90 (D): H 8.282 8.282 8.398 -0.116 RESID 91 (S): N 115.266 115.266 115.032 0.234 RESID 91 (S): HA 4.170 4.170 4.153 0.017 RESID 91 (S): CA 61.780 61.780 61.864 -0.083 RESID 91 (S): CB 61.891 61.891 63.160 -1.269 RESID 91 (S): H 8.717 8.717 8.004 0.713 RESID 92 (E): N 122.093 122.093 120.751 1.342 RESID 92 (E): HA 4.056 4.056 4.311 -0.255 RESID 92 (E): CA 58.928 58.928 58.192 0.736 RESID 92 (E): CB 29.796 29.796 28.917 0.879 RESID 92 (E): H 8.025 8.025 7.963 0.062 RESID 93 (F): HA 4.171 4.171 4.039 0.132 RESID 93 (F): CA 60.704 60.704 61.188 -0.484 RESID 93 (F): CB 38.780 38.780 39.284 -0.504 RESID 93 (F): H 7.801 7.801 8.014 -0.213 RESID 94 (Q): N 118.578 118.578 118.286 0.292 RESID 94 (Q): HA 3.847 3.847 4.236 -0.389 RESID 94 (Q): CA 59.981 59.981 59.052 0.929 RESID 94 (Q): CB 28.415 28.415 27.916 0.499 RESID 94 (Q): H 8.609 8.609 8.194 0.415 RESID 95 (T): N 116.128 116.128 116.697 -0.569 RESID 95 (T): HA 3.811 3.811 4.000 -0.189 RESID 95 (T): CA 66.391 66.391 66.266 0.125 RESID 95 (T): CB 68.361 68.361 68.613 -0.252 RESID 95 (T): H 7.826 7.826 7.242 0.584 RESID 96 (M): N 120.474 120.474 118.179 2.295 RESID 96 (M): HA 3.933 3.933 3.432 0.501 RESID 96 (M): CA 59.949 59.949 57.838 2.111 RESID 96 (M): CB 33.087 33.087 32.194 0.893 RESID 96 (M): H 7.728 7.728 7.469 0.259 RESID 97 (L): N 118.904 118.904 121.072 -2.168 RESID 97 (L): HA 3.604 3.604 3.556 0.048 RESID 97 (L): CA 57.771 57.771 57.311 0.460 RESID 97 (L): CB 40.836 40.836 41.254 -0.418 RESID 97 (L): H 8.112 8.112 7.947 0.165 RESID 98 (Q): N 116.798 116.798 116.714 0.084 RESID 98 (Q): HA 4.003 4.003 3.810 0.193 RESID 98 (Q): CA 58.337 58.337 57.935 0.402 RESID 98 (Q): CB 27.659 27.659 28.454 -0.795 RESID 98 (Q): H 7.754 7.754 7.635 0.119 RESID 99 (H): N 115.943 115.943 116.575 -0.632 RESID 99 (H): HA 4.442 4.442 4.349 0.093 RESID 99 (H): CA 57.025 57.025 56.979 0.046 RESID 99 (H): CB 28.848 28.848 29.788 -0.940 RESID 99 (H): H 7.504 7.504 7.402 0.102 RESID 100 (L): N 121.347 121.347 119.509 1.838 RESID 100 (L): HA 3.803 3.803 3.958 -0.155 RESID 100 (L): CA 56.801 56.801 56.406 0.396 RESID 100 (L): CB 42.563 42.563 42.633 -0.070 RESID 100 (L): H 8.013 8.013 7.470 0.543 RESID 101 (Q): N 110.029 110.029 114.172 -4.143 RESID 101 (Q): HA 4.003 4.003 4.022 -0.019 RESID 101 (Q): CA 55.685 55.685 55.338 0.347 RESID 101 (Q): CB 27.301 27.301 26.362 0.939 RESID 101 (Q): H 7.763 7.763 7.734 0.029 RESID 102 (P): HA 4.926 4.926 4.152 0.774 RESID 102 (P): CA 62.372 62.372 62.848 -0.476 RESID 102 (P): CB 31.963 31.963 32.202 -0.239 RESID 103 (T): N 114.119 114.119 105.689 8.430 RESID 103 (T): HA 4.420 4.420 4.497 -0.077 RESID 103 (T): CA 58.716 58.716 59.386 -0.670 RESID 103 (T): CB 72.929 72.929 71.912 1.017 RESID 103 (T): H 9.386 9.386 7.771 1.615 RESID 104 (A): N 120.374 120.374 121.559 -1.185 RESID 104 (A): HA 3.737 3.737 4.619 -0.882 RESID 104 (A): CA 54.782 54.782 54.197 0.585 RESID 104 (A): CB 18.050 18.050 18.507 -0.457 RESID 104 (A): H 8.723 8.723 8.489 0.234 RESID 105 (E): N 113.834 113.834 115.662 -1.828 RESID 105 (E): HA 4.122 4.122 4.366 -0.244 RESID 105 (E): CA 58.707 58.707 58.446 0.261 RESID 105 (E): CB 29.445 29.445 29.550 -0.105 RESID 105 (E): H 7.969 7.969 8.388 -0.419 RESID 106 (N): N 114.135 114.135 117.368 -3.233 RESID 106 (N): HA 4.781 4.781 4.424 0.357 RESID 106 (N): CA 52.222 52.222 52.382 -0.160 RESID 106 (N): CB 38.983 38.983 39.016 -0.033 RESID 106 (N): H 7.151 7.151 7.899 -0.748 RESID 107 (A): N 121.280 121.280 123.452 -2.172 RESID 107 (A): HA 3.858 3.858 4.081 -0.223 RESID 107 (A): CA 56.988 56.988 55.792 1.196 RESID 107 (A): CB 18.278 18.278 18.665 -0.387 RESID 107 (A): H 7.940 7.940 7.402 0.538 RESID 108 (Y): N 117.339 117.339 115.485 1.854 RESID 108 (Y): HA 3.048 3.048 3.948 -0.900 RESID 108 (Y): CA 60.578 60.578 59.896 0.682 RESID 108 (Y): CB 36.804 36.804 36.933 -0.129 RESID 108 (Y): H 8.783 8.783 7.749 1.034 RESID 109 (E): N 123.316 123.316 121.103 2.213 RESID 109 (E): HA 3.681 3.681 3.741 -0.060 RESID 109 (E): CA 59.152 59.152 58.765 0.387 RESID 109 (E): CB 28.782 28.782 28.558 0.224 RESID 109 (E): H 8.084 8.084 7.530 0.554 RESID 110 (Y): N 117.254 117.254 117.347 -0.093 RESID 110 (Y): HA 4.339 4.339 4.313 0.026 RESID 110 (Y): CA 58.527 58.527 60.750 -2.223 RESID 110 (Y): CB 36.323 36.323 38.585 -2.262 RESID 110 (Y): H 8.282 8.282 7.698 0.584 RESID 111 (F): N 119.028 119.028 120.680 -1.652 RESID 111 (F): HA 3.889 3.889 4.143 -0.254 RESID 111 (F): CA 62.350 62.350 61.126 1.224 RESID 111 (F): CB 39.369 39.369 39.033 0.336 RESID 111 (F): H 9.197 9.197 8.688 0.509 RESID 112 (T): N 113.669 113.669 111.656 2.013 RESID 112 (T): HA 3.411 3.411 3.019 0.392 RESID 112 (T): CA 67.185 67.185 66.413 0.772 RESID 112 (T): CB 68.294 68.294 68.322 -0.028 RESID 112 (T): H 8.315 8.315 8.484 -0.169 RESID 113 (K): N 124.090 124.090 122.141 1.949 RESID 113 (K): HA 3.854 3.854 4.080 -0.226 RESID 113 (K): CA 60.416 60.416 58.958 1.458 RESID 113 (K): CB 33.219 33.219 32.158 1.061 RESID 113 (K): H 8.335 8.335 7.122 1.213 RESID 114 (I): N 120.457 120.457 119.461 0.996 RESID 114 (I): HA 3.145 3.145 3.661 -0.516 RESID 114 (I): CA 65.550 65.550 63.295 2.255 RESID 114 (I): CB 37.402 37.402 36.227 1.175 RESID 114 (I): H 8.042 8.042 7.846 0.196 RESID 115 (A): N 121.066 121.066 121.713 -0.647 RESID 115 (A): HA 3.219 3.219 3.947 -0.728 RESID 115 (A): CA 54.940 54.940 55.413 -0.473 RESID 115 (A): CB 16.345 16.345 17.444 -1.099 RESID 115 (A): H 8.208 8.208 8.009 0.199 RESID 116 (T): N 112.803 112.803 115.516 -2.713 RESID 116 (T): HA 3.808 3.808 4.279 -0.471 RESID 116 (T): CA 67.557 67.557 65.989 1.568 RESID 116 (T): CB 68.431 68.431 68.855 -0.424 RESID 116 (T): H 7.893 7.893 7.780 0.113 RESID 117 (S): N 115.935 115.935 116.317 -0.382 RESID 117 (S): HA 4.070 4.070 4.318 -0.248 RESID 117 (S): CA 61.879 61.879 61.620 0.259 RESID 117 (S): CB 62.907 62.907 63.314 -0.407 RESID 117 (S): H 7.139 7.139 7.965 -0.826 RESID 118 (L): N 123.462 123.462 124.375 -0.913 RESID 118 (L): HA 3.596 3.596 3.918 -0.322 RESID 118 (L): CA 58.014 58.014 57.546 0.468 RESID 118 (L): CB 41.687 41.687 42.074 -0.387 RESID 118 (L): H 7.844 7.844 7.724 0.120 RESID 119 (F): N 110.270 110.270 112.615 -2.345 RESID 119 (F): HA 4.721 4.721 4.685 0.036 RESID 119 (F): CA 58.698 58.698 57.450 1.248 RESID 119 (F): CB 38.838 38.838 38.136 0.702 RESID 119 (F): H 6.878 6.878 8.322 -1.444 RESID 120 (E): N 123.135 123.135 119.333 3.802 RESID 120 (E): HA 4.016 4.016 4.276 -0.260 RESID 120 (E): CA 59.532 59.532 58.262 1.270 RESID 120 (E): CB 29.337 29.337 30.224 -0.888 RESID 120 (E): H 7.551 7.551 7.714 -0.163 RESID 121 (S): N 107.983 107.983 113.994 -6.011 RESID 121 (S): HA 4.522 4.522 4.502 0.020 RESID 121 (S): CA 57.342 57.342 59.079 -1.737 RESID 121 (S): CB 63.353 63.353 64.495 -1.141 RESID 121 (S): H 7.712 7.712 8.108 -0.396 RESID 122 (G): N 110.748 110.748 107.759 2.989 RESID 122 (G): CA 44.419 44.419 45.060 -0.641 RESID 122 (G): H 7.317 7.317 7.796 -0.479 RESID 123 (I): N 117.061 117.061 118.648 -1.587 RESID 123 (I): HA 3.724 3.724 4.184 -0.460 RESID 123 (I): CA 61.383 61.383 60.411 0.972 RESID 123 (I): CB 40.588 40.588 38.893 1.695 RESID 123 (I): H 7.963 7.963 8.223 -0.260 RESID 124 (N): N 117.915 117.915 122.455 -4.540 RESID 124 (N): HA 4.204 4.204 4.814 -0.610 RESID 124 (N): CA 51.886 51.886 52.388 -0.502 RESID 124 (N): CB 39.033 39.033 41.184 -2.151 RESID 124 (N): H 6.434 6.434 7.860 -1.426 RESID 125 (W): N 119.673 119.673 123.483 -3.810 RESID 125 (W): HA 4.470 4.470 4.495 -0.025 RESID 125 (W): CA 61.257 61.257 60.914 0.342 RESID 125 (W): CB 30.287 30.287 29.605 0.682 RESID 125 (W): H 8.824 8.824 9.067 -0.243 RESID 126 (G): N 107.516 107.516 106.539 0.977 RESID 126 (G): CA 48.294 48.294 47.237 1.057 RESID 126 (G): H 9.118 9.118 8.644 0.474 RESID 127 (R): N 119.610 119.610 122.264 -2.654 RESID 127 (R): HA 3.742 3.742 3.991 -0.249 RESID 127 (R): CA 59.551 59.551 59.148 0.403 RESID 127 (R): CB 31.163 31.163 29.930 1.233 RESID 127 (R): H 8.616 8.616 8.217 0.399 RESID 128 (V): N 120.289 120.289 119.658 0.631 RESID 128 (V): HA 3.662 3.662 3.977 -0.315 RESID 128 (V): CA 68.387 68.387 66.585 1.802 RESID 128 (V): CB 31.127 31.127 31.122 0.006 RESID 128 (V): H 7.762 7.762 8.081 -0.319 RESID 129 (V): N 119.577 119.577 119.812 -0.235 RESID 129 (V): HA 3.449 3.449 3.683 -0.234 RESID 129 (V): CA 67.772 67.772 66.703 1.069 RESID 129 (V): CB 30.918 30.918 31.220 -0.302 RESID 129 (V): H 8.433 8.433 7.665 0.768 RESID 130 (A): N 123.330 123.330 123.523 -0.193 RESID 130 (A): HA 4.069 4.069 4.087 -0.018 RESID 130 (A): CA 54.978 54.978 55.228 -0.251 RESID 130 (A): CB 17.446 17.446 18.410 -0.964 RESID 130 (A): H 8.766 8.766 8.097 0.669 RESID 131 (L): N 120.040 120.040 119.613 0.427 RESID 131 (L): HA 3.961 3.961 4.537 -0.576 RESID 131 (L): CA 58.353 58.353 58.690 -0.337 RESID 131 (L): CB 40.750 40.750 42.216 -1.466 RESID 131 (L): H 8.178 8.178 8.500 -0.322 RESID 132 (L): N 119.150 119.150 117.408 1.742 RESID 132 (L): HA 3.952 3.952 4.302 -0.350 RESID 132 (L): CA 58.620 58.620 57.543 1.077 RESID 132 (L): CB 38.835 38.835 40.645 -1.810 RESID 132 (L): H 7.927 7.927 7.480 0.447 RESID 133 (G): N 107.066 107.066 108.262 -1.196 RESID 133 (G): CA 48.339 48.339 47.711 0.628 RESID 133 (G): H 8.752 8.752 8.341 0.411 RESID 134 (F): N 123.521 123.521 121.283 2.238 RESID 134 (F): HA 4.601 4.601 4.916 -0.315 RESID 134 (F): CA 59.884 59.884 57.900 1.984 RESID 134 (F): CB 38.622 38.622 38.642 -0.020 RESID 134 (F): H 8.606 8.606 8.536 0.070 RESID 135 (G): N 106.412 106.412 109.394 -2.982 RESID 135 (G): CA 47.731 47.731 47.183 0.548 RESID 135 (G): H 8.715 8.715 7.827 0.888 RESID 136 (Y): N 121.461 121.461 122.789 -1.328 RESID 136 (Y): HA 4.116 4.116 4.300 -0.184 RESID 136 (Y): CA 61.564 61.564 61.880 -0.317 RESID 136 (Y): CB 38.469 38.469 38.722 -0.253 RESID 136 (Y): H 8.809 8.809 8.039 0.770 RESID 137 (R): N 117.518 117.518 119.548 -2.030 RESID 137 (R): HA 3.647 3.647 4.090 -0.443 RESID 137 (R): CA 58.904 58.904 60.007 -1.103 RESID 137 (R): CB 29.189 29.189 30.419 -1.230 RESID 137 (R): H 8.646 8.646 7.708 0.938 RESID 138 (L): N 121.658 121.658 120.010 1.648 RESID 138 (L): HA 3.905 3.905 4.298 -0.393 RESID 138 (L): CA 58.454 58.454 58.211 0.243 RESID 138 (L): CB 41.801 41.801 42.230 -0.429 RESID 138 (L): H 9.065 9.065 8.649 0.416 RESID 139 (A): N 120.012 120.012 119.898 0.114 RESID 139 (A): HA 4.004 4.004 4.332 -0.328 RESID 139 (A): CA 55.174 55.174 54.714 0.460 RESID 139 (A): CB 17.943 17.943 18.906 -0.963 RESID 139 (A): H 8.237 8.237 7.853 0.384 RESID 140 (L): N 119.522 119.522 120.347 -0.825 RESID 140 (L): HA 4.000 4.000 4.162 -0.162 RESID 140 (L): CA 57.805 57.805 57.612 0.193 RESID 140 (L): CB 42.324 42.324 42.097 0.227 RESID 140 (L): H 8.191 8.191 8.029 0.162 RESID 141 (H): N 117.834 117.834 116.093 1.741 RESID 141 (H): HA 4.183 4.183 4.363 -0.180 RESID 141 (H): CA 60.960 60.960 59.830 1.130 RESID 141 (H): CB 31.708 31.708 30.375 1.333 RESID 141 (H): H 8.253 8.253 8.148 0.105 RESID 142 (V): N 113.700 113.700 114.333 -0.633 RESID 142 (V): HA 3.887 3.887 4.197 -0.310 RESID 142 (V): CA 65.948 65.948 63.275 2.673 RESID 142 (V): CB 30.264 30.264 32.051 -1.787 RESID 142 (V): H 8.455 8.455 7.422 1.033 RESID 143 (Y): N 123.307 123.307 122.599 0.708 RESID 143 (Y): HA 4.320 4.320 3.992 0.328 RESID 143 (Y): CA 61.934 61.934 61.441 0.493 RESID 143 (Y): CB 38.779 38.779 38.295 0.484 RESID 143 (Y): H 7.750 7.750 8.235 -0.485 RESID 144 (Q): N 118.560 118.560 117.044 1.516 RESID 144 (Q): HA 3.686 3.686 3.982 -0.296 RESID 144 (Q): CA 58.055 58.055 58.240 -0.185 RESID 144 (Q): CB 27.859 27.859 28.452 -0.593 RESID 144 (Q): H 8.486 8.486 8.056 0.430 RESID 145 (H): N 114.312 114.312 116.854 -2.542 RESID 145 (H): HA 4.330 4.330 4.318 0.012 RESID 145 (H): CA 56.178 56.178 57.202 -1.024 RESID 145 (H): CB 27.751 27.751 30.608 -2.857 RESID 145 (H): H 7.350 7.350 7.774 -0.424 RESID 146 (G): N 106.537 106.537 106.227 0.310 RESID 146 (G): CA 45.715 45.715 45.114 0.601 RESID 146 (G): H 7.471 7.471 7.838 -0.367 RESID 147 (L): N 123.302 123.302 118.245 5.057 RESID 147 (L): HA 4.496 4.496 4.174 0.322 RESID 147 (L): CA 54.259 54.259 55.625 -1.366 RESID 147 (L): CB 41.033 41.033 41.700 -0.667 RESID 147 (L): H 7.933 7.933 7.698 0.235 RESID 148 (T): HA 4.523 4.523 4.101 0.422 RESID 148 (T): CA 61.027 61.027 64.275 -3.248 RESID 148 (T): CB 70.359 70.359 69.023 1.336 RESID 149 (G): CA 47.016 47.016 46.536 0.480 RESID 149 (G): H 8.458 8.458 8.829 -0.371 RESID 150 (F): N 123.408 123.408 117.028 6.380 RESID 150 (F): HA 4.555 4.555 4.533 0.022 RESID 150 (F): CA 57.964 57.964 58.334 -0.370 RESID 150 (F): CB 42.911 42.911 40.038 2.873 RESID 150 (F): H 9.331 9.331 8.120 1.211 RESID 151 (L): N 123.032 123.032 120.480 2.552 RESID 151 (L): HA 3.859 3.859 3.733 0.126 RESID 151 (L): CA 58.454 58.454 59.062 -0.609 RESID 151 (L): CB 40.948 40.948 40.381 0.567 RESID 151 (L): H 8.470 8.470 8.087 0.383 RESID 152 (G): N 108.386 108.386 104.879 3.507 RESID 152 (G): CA 46.676 46.676 47.652 -0.976 RESID 152 (G): H 8.577 8.577 8.518 0.059 RESID 153 (Q): N 122.055 122.055 121.185 0.870 RESID 153 (Q): HA 3.532 3.532 3.659 -0.127 RESID 153 (Q): CA 57.844 57.844 57.874 -0.030 RESID 153 (Q): CB 26.442 26.442 27.720 -1.278 RESID 153 (Q): H 7.106 7.106 8.048 -0.942 RESID 154 (V): N 116.706 116.706 119.913 -3.207 RESID 154 (V): HA 2.428 2.428 3.437 -1.009 RESID 154 (V): CA 66.089 66.089 66.377 -0.289 RESID 154 (V): CB 31.463 31.463 30.776 0.687 RESID 154 (V): H 7.033 7.033 8.591 -1.558 RESID 155 (T): N 114.165 114.165 115.436 -1.271 RESID 155 (T): HA 3.317 3.317 3.120 0.197 RESID 155 (T): CA 67.050 67.050 66.482 0.568 RESID 155 (T): CB 68.307 68.307 68.080 0.227 RESID 155 (T): H 7.860 7.860 7.907 -0.047 RESID 156 (R): N 119.890 119.890 119.925 -0.035 RESID 156 (R): HA 3.769 3.769 3.904 -0.135 RESID 156 (R): CA 58.769 58.769 58.529 0.240 RESID 156 (R): CB 28.693 28.693 29.381 -0.688 RESID 156 (R): H 7.019 7.019 7.800 -0.781 RESID 157 (F): N 118.242 118.242 119.785 -1.543 RESID 157 (F): HA 4.426 4.426 4.294 0.132 RESID 157 (F): CA 56.928 56.928 61.330 -4.402 RESID 157 (F): CB 35.794 35.794 38.088 -2.294 RESID 157 (F): H 8.030 8.030 8.172 -0.142 RESID 158 (V): N 118.961 118.961 119.125 -0.164 RESID 158 (V): HA 3.425 3.425 3.978 -0.553 RESID 158 (V): CA 67.288 67.288 67.067 0.222 RESID 158 (V): CB 31.554 31.554 31.440 0.114 RESID 158 (V): H 7.607 7.607 8.031 -0.424 RESID 159 (V): N 119.773 119.773 119.963 -0.190 RESID 159 (V): HA 3.358 3.358 3.754 -0.396 RESID 159 (V): CA 67.570 67.570 66.039 1.531 RESID 159 (V): CB 32.355 32.355 31.904 0.451 RESID 159 (V): H 8.039 8.039 7.649 0.390 RESID 160 (D): N 118.382 118.382 120.694 -2.312 RESID 160 (D): HA 4.293 4.293 4.371 -0.078 RESID 160 (D): CA 57.567 57.567 58.001 -0.434 RESID 160 (D): CB 41.474 41.474 40.995 0.478 RESID 160 (D): H 8.752 8.752 8.350 0.402 RESID 161 (F): N 119.972 119.972 121.225 -1.253 RESID 161 (F): HA 4.175 4.175 4.312 -0.137 RESID 161 (F): CA 62.688 62.688 61.085 1.603 RESID 161 (F): CB 39.789 39.789 39.376 0.414 RESID 161 (F): H 8.558 8.558 8.442 0.116 RESID 162 (M): N 116.261 116.261 119.921 -3.660 RESID 162 (M): HA 3.702 3.702 3.830 -0.128 RESID 162 (M): CA 59.342 59.342 59.410 -0.068 RESID 162 (M): CB 32.081 32.081 32.514 -0.433 RESID 162 (M): H 8.597 8.597 8.110 0.487 RESID 163 (L): N 119.069 119.069 118.543 0.526 RESID 163 (L): HA 3.952 3.952 3.830 0.122 RESID 163 (L): CA 57.856 57.856 57.523 0.333 RESID 163 (L): CB 42.236 42.236 41.791 0.445 RESID 163 (L): H 8.291 8.291 7.943 0.348 RESID 164 (H): N 113.591 113.591 114.251 -0.660 RESID 164 (H): HA 4.430 4.430 4.195 0.235 RESID 164 (H): CA 57.289 57.289 58.976 -1.687 RESID 164 (H): CB 28.766 28.766 29.904 -1.138 RESID 164 (H): H 8.111 8.111 7.600 0.511 RESID 165 (H): N 115.730 115.730 116.468 -0.738 RESID 165 (H): HA 4.602 4.602 4.378 0.224 RESID 165 (H): CA 54.752 54.752 56.489 -1.736 RESID 165 (H): CB 26.766 26.766 30.697 -3.931 RESID 165 (H): H 7.789 7.789 7.767 0.022 RESID 166 (C): N 109.533 109.533 119.579 -10.046 RESID 166 (C): HA 4.274 4.274 4.497 -0.223 RESID 166 (C): CA 61.452 61.452 58.806 2.646 RESID 166 (C): CB 25.215 25.215 26.357 -1.141 RESID 166 (C): H 7.761 7.761 8.641 -0.880 RESID 167 (I): N 119.980 119.980 122.018 -2.038 RESID 167 (I): HA 3.563 3.563 3.726 -0.163 RESID 167 (I): CA 62.212 62.212 62.555 -0.343 RESID 167 (I): CB 35.969 35.969 36.559 -0.589 RESID 167 (I): H 7.574 7.574 7.335 0.239 RESID 168 (A): N 121.737 121.737 122.963 -1.226 RESID 168 (A): HA 3.775 3.775 3.946 -0.171 RESID 168 (A): CA 55.082 55.082 55.622 -0.540 RESID 168 (A): CB 16.505 16.505 18.079 -1.574 RESID 168 (A): H 7.935 7.935 7.682 0.253 RESID 169 (R): N 118.369 118.369 118.492 -0.123 RESID 169 (R): HA 3.550 3.550 3.981 -0.431 RESID 169 (R): CA 59.581 59.581 59.308 0.273 RESID 169 (R): CB 29.380 29.380 29.634 -0.254 RESID 169 (R): H 7.936 7.936 8.540 -0.604 RESID 170 (W): N 121.173 121.173 120.911 0.262 RESID 170 (W): HA 3.763 3.763 4.196 -0.433 RESID 170 (W): CA 62.080 62.080 60.863 1.217 RESID 170 (W): CB 29.423 29.423 29.247 0.176 RESID 170 (W): H 7.259 7.259 7.383 -0.124 RESID 171 (I): N 117.994 117.994 118.602 -0.608 RESID 171 (I): HA 2.864 2.864 3.046 -0.182 RESID 171 (I): CA 65.347 65.347 64.805 0.542 RESID 171 (I): CB 37.781 37.781 37.547 0.234 RESID 171 (I): H 8.074 8.074 8.288 -0.214 RESID 172 (A): N 123.588 123.588 120.780 2.808 RESID 172 (A): HA 3.506 3.506 3.906 -0.400 RESID 172 (A): CA 55.685 55.685 54.853 0.832 RESID 172 (A): CB 17.050 17.050 18.307 -1.257 RESID 172 (A): H 8.511 8.511 7.835 0.676 RESID 173 (Q): N 117.382 117.382 115.988 1.394 RESID 173 (Q): HA 3.854 3.854 3.977 -0.123 RESID 173 (Q): CA 57.904 57.904 57.543 0.361 RESID 173 (Q): CB 28.141 28.141 28.791 -0.650 RESID 173 (Q): H 7.898 7.898 7.556 0.342 RESID 174 (R): N 116.800 116.800 116.576 0.224 RESID 174 (R): HA 4.097 4.097 4.075 0.022 RESID 174 (R): CA 55.395 55.395 55.637 -0.242 RESID 174 (R): CB 29.652 29.652 30.117 -0.465 RESID 174 (R): H 6.984 6.984 7.429 -0.445 RESID 175 (G): N 104.194 104.194 105.521 -1.327 RESID 175 (G): CA 44.340 44.340 44.639 -0.299 RESID 175 (G): H 7.418 7.418 7.062 0.356 RESID 176 (G): N 107.629 107.629 107.363 0.266 RESID 176 (G): CA 43.501 43.501 44.906 -1.405 RESID 176 (G): H 8.072 8.072 7.612 0.460 RESID 177 (W): N 117.887 117.887 121.684 -3.797 RESID 177 (W): HA 4.476 4.476 4.781 -0.305 RESID 177 (W): CA 61.083 61.083 60.236 0.847 RESID 177 (W): CB 30.927 30.927 29.502 1.425 RESID 177 (W): H 8.218 8.218 8.930 -0.712 RESID 178 (V): N 112.929 112.929 118.056 -5.127 RESID 178 (V): HA 3.688 3.688 3.959 -0.271 RESID 178 (V): CA 64.680 64.680 64.070 0.610 RESID 178 (V): CB 31.057 31.057 30.851 0.206 RESID 178 (V): H 8.284 8.284 8.035 0.249 RESID 179 (A): N 125.101 125.101 121.914 3.187 RESID 179 (A): HA 4.009 4.009 4.442 -0.433 RESID 179 (A): CA 54.344 54.344 53.431 0.913 RESID 179 (A): CB 18.555 18.555 18.916 -0.361 RESID 179 (A): H 7.670 7.670 7.914 -0.244 RESID 180 (A): N 119.081 119.081 121.599 -2.518 RESID 180 (A): HA 3.293 3.293 3.594 -0.301 RESID 180 (A): CA 52.783 52.783 53.566 -0.783 RESID 180 (A): CB 18.113 18.113 18.405 -0.292 RESID 180 (A): H 8.058 8.058 7.368 0.690 RESID 181 (L): N 114.169 114.169 116.076 -1.907 RESID 181 (L): HA 3.911 3.911 4.194 -0.283 RESID 181 (L): CA 56.128 56.128 56.680 -0.552 RESID 181 (L): CB 40.955 40.955 41.221 -0.266 RESID 181 (L): H 7.342 7.342 7.543 -0.201 RESID 182 (N): N 115.061 115.061 116.645 -1.584 RESID 182 (N): HA 4.743 4.743 4.605 0.138 RESID 182 (N): CA 52.508 52.508 53.456 -0.948 RESID 182 (N): CB 39.091 39.091 39.506 -0.415 RESID 182 (N): H 7.289 7.289 7.506 -0.217 RESID 183 (L): N 119.889 119.889 120.128 -0.239 RESID 183 (L): HA 4.125 4.125 4.230 -0.105 RESID 183 (L): CA 55.201 55.201 55.435 -0.234 RESID 183 (L): CB 42.174 42.174 41.833 0.341 RESID 183 (L): H 7.148 7.148 7.351 -0.203 RESID 184 (G): N 107.883 107.883 109.314 -1.431 RESID 184 (G): CA 45.256 45.256 46.430 -1.174 RESID 184 (G): H 8.486 8.486 8.536 -0.050 RESID 185 (N): N 118.093 118.093 124.503 -6.410 RESID 185 (N): HA 4.755 4.755 4.757 -0.002 RESID 185 (N): CA 52.812 52.812 52.316 0.496 RESID 185 (N): CB 39.297 39.297 38.729 0.568 RESID 185 (N): H 8.074 8.074 8.406 -0.332 N HA C CA CB H RESID 20 (P): ----- -0.138 ----- 0.201 -0.252 ----- RESID 21 (S): 1.848 0.100 ----- -0.442 0.506 -0.076 RESID 22 (A): 0.497 -0.150 ----- 0.029 -1.141 -0.092 RESID 23 (S): -0.772 -0.406 ----- 1.179 -1.260 -0.066 RESID 24 (E): 1.297 -0.340 ----- -0.156 0.657 -0.266 RESID 25 (E): -0.262 -0.177 ----- 0.503 0.141 -0.293 RESID 26 (Q): 2.071 -0.289 ----- -0.081 0.163 0.043 RESID 27 (V): -2.963 0.166 ----- -0.143 0.131 -0.096 RESID 28 (A): 1.272 0.044 ----- 0.922 0.286 0.236 RESID 29 (Q): -0.367 0.007 ----- 0.209 -0.172 0.039 RESID 30 (D): 2.851 0.191 ----- -0.053 1.732 0.689 RESID 31 (T): -1.999 -0.016 ----- -0.263 -0.413 -0.036 RESID 32 (E): 0.011 -0.365 ----- 1.607 0.223 -0.295 RESID 33 (E): -2.436 -0.096 ----- -0.734 -0.009 -0.372 RESID 34 (V): 0.595 -0.579 ----- 0.466 0.897 -0.398 RESID 35 (F): -3.220 0.103 ----- -0.535 0.035 0.471 RESID 36 (R): -2.122 -0.390 ----- 0.222 -0.163 -0.137 RESID 37 (S): -1.866 0.038 ----- -0.336 -0.165 -0.359 RESID 38 (Y): -2.093 -0.431 ----- 0.609 0.493 0.570 RESID 39 (V): -2.660 0.216 ----- 1.390 0.592 0.571 RESID 40 (F): -2.250 0.053 ----- -0.301 0.812 -0.430 RESID 41 (Y): -1.702 -0.195 ----- 2.946 -0.468 0.384 RESID 42 (R): 2.154 -0.152 ----- -1.928 -3.006 0.931 RESID 43 (H): 1.535 -0.048 ----- 2.416 -1.274 -0.107 RESID 44 (Q): -1.310 -0.154 ----- -0.483 0.832 -0.041 RESID 45 (Q): -0.288 -0.142 ----- -0.653 -0.620 -0.382 RESID 46 (E): -0.415 0.034 ----- -0.779 0.130 -0.101 RESID 47 (Q): 1.741 -0.388 ----- 0.126 0.600 0.199 RESID 48 (E): 3.267 -0.133 ----- -0.377 -0.557 -0.287 RESID 49 (A): -1.358 -0.121 ----- 0.035 -0.793 -0.141 RESID 50 (E): 3.173 -0.338 ----- 1.002 -3.236 0.030 RESID 51 (G): 2.806 ----- ----- 0.340 ----- -0.506 RESID 52 (V): 1.300 -0.224 ----- 0.704 0.900 0.194 RESID 53 (A): -0.032 0.174 ----- -0.797 1.865 -0.621 RESID 54 (A): 1.798 -0.147 ----- -0.223 -1.146 0.312 RESID 55 (P): ----- -0.288 ----- -0.336 -0.532 ----- RESID 56 (A): -0.652 -0.129 ----- ----- -0.533 -0.192 RESID 57 (D): -2.116 -0.193 ----- -1.197 -0.331 -0.677 RESID 58 (P): ----- -0.501 ----- 1.150 1.073 ----- RESID 59 (E): ----- 0.189 ----- -1.473 -1.647 ----- RESID 60 (M): ----- -0.437 ----- -1.055 -0.262 -1.487 RESID 61 (V): -6.692 0.235 ----- -1.046 0.403 -1.102 RESID 62 (T): 0.233 0.320 ----- -2.333 0.668 -0.707 RESID 63 (L): 1.968 -0.610 ----- 0.720 0.079 -1.052 RESID 64 (P): ----- -0.152 ----- -0.055 0.304 ----- RESID 65 (L): 3.073 -0.410 ----- 1.805 0.903 0.113 RESID 66 (Q): 2.266 -0.533 ----- 0.434 -0.800 0.219 RESID 67 (P): ----- -0.329 ----- 0.658 -0.220 ----- RESID 68 (S): -1.244 -0.252 ----- 0.221 -0.510 0.277 RESID 69 (S): -0.040 -0.380 ----- 0.417 -0.413 0.147 RESID 70 (T): 4.396 -0.123 ----- 0.628 -0.366 -0.009 RESID 71 (M): -3.033 0.283 ----- -3.162 0.036 0.248 RESID 72 (G): 5.073 ----- ----- -0.022 ----- -0.069 RESID 73 (Q): 0.576 -0.498 ----- -0.213 -0.379 0.032 RESID 74 (V): 0.326 -0.462 ----- 0.837 0.271 0.221 RESID 75 (G): -2.020 ----- ----- 0.855 ----- 0.123 RESID 76 (R): -1.527 -0.417 ----- -0.422 0.326 -0.090 RESID 77 (Q): -0.203 -0.153 ----- -0.206 -0.490 -0.012 RESID 78 (L): -3.935 0.091 ----- -0.537 -0.661 -0.004 RESID 79 (A): 0.088 -0.147 ----- -0.180 -0.264 -0.733 RESID 80 (I): -0.064 0.060 ----- -0.935 0.081 0.203 RESID 81 (I): ----- 0.078 ----- 0.163 0.230 -0.201 RESID 82 (G): ----- ----- ----- 0.711 ----- -0.523 RESID 83 (D): -2.958 -0.006 ----- 0.303 0.503 -0.343 RESID 84 (D): -2.387 -0.135 ----- -0.896 -0.189 0.456 RESID 85 (I): 2.155 -0.041 ----- -0.881 0.314 -0.339 RESID 86 (N): -0.257 -0.041 ----- -0.658 -1.131 0.213 RESID 87 (R): -0.897 0.029 ----- 0.347 0.040 0.305 RESID 88 (R): 0.219 -0.138 ----- -0.777 -0.392 -0.604 RESID 89 (Y): -1.357 0.162 ----- -0.517 0.550 -0.841 RESID 90 (D): ----- 0.409 ----- 0.927 0.732 -0.116 RESID 91 (S): 0.234 0.017 ----- -0.083 -1.269 0.713 RESID 92 (E): 1.342 -0.255 ----- 0.736 0.879 0.062 RESID 93 (F): ----- 0.132 ----- -0.484 -0.504 -0.213 RESID 94 (Q): 0.292 -0.389 ----- 0.929 0.499 0.415 RESID 95 (T): -0.569 -0.189 ----- 0.125 -0.252 0.584 RESID 96 (M): 2.295 0.501 ----- 2.111 0.893 0.259 RESID 97 (L): -2.168 0.048 ----- 0.460 -0.418 0.165 RESID 98 (Q): 0.084 0.193 ----- 0.402 -0.795 0.119 RESID 99 (H): -0.632 0.093 ----- 0.046 -0.940 0.102 RESID 100 (L): 1.838 -0.155 ----- 0.396 -0.070 0.543 RESID 101 (Q): -4.143 -0.019 ----- 0.347 0.939 0.029 RESID 102 (P): ----- 0.774 ----- -0.476 -0.239 ----- RESID 103 (T): 8.430 -0.077 ----- -0.670 1.017 1.615 RESID 104 (A): -1.185 -0.882 ----- 0.585 -0.457 0.234 RESID 105 (E): -1.828 -0.244 ----- 0.261 -0.105 -0.419 RESID 106 (N): -3.233 0.357 ----- -0.160 -0.033 -0.748 RESID 107 (A): -2.172 -0.223 ----- 1.196 -0.387 0.538 RESID 108 (Y): 1.854 -0.900 ----- 0.682 -0.129 1.034 RESID 109 (E): 2.213 -0.060 ----- 0.387 0.224 0.554 RESID 110 (Y): -0.093 0.026 ----- -2.223 -2.262 0.584 RESID 111 (F): -1.652 -0.254 ----- 1.224 0.336 0.509 RESID 112 (T): 2.013 0.392 ----- 0.772 -0.028 -0.169 RESID 113 (K): 1.949 -0.226 ----- 1.458 1.061 1.213 RESID 114 (I): 0.996 -0.516 ----- 2.255 1.175 0.196 RESID 115 (A): -0.647 -0.728 ----- -0.473 -1.099 0.199 RESID 116 (T): -2.713 -0.471 ----- 1.568 -0.424 0.113 RESID 117 (S): -0.382 -0.248 ----- 0.259 -0.407 -0.826 RESID 118 (L): -0.913 -0.322 ----- 0.468 -0.387 0.120 RESID 119 (F): -2.345 0.036 ----- 1.248 0.702 -1.444 RESID 120 (E): 3.802 -0.260 ----- 1.270 -0.888 -0.163 RESID 121 (S): -6.011 0.020 ----- -1.737 -1.141 -0.396 RESID 122 (G): 2.989 ----- ----- -0.641 ----- -0.479 RESID 123 (I): -1.587 -0.460 ----- 0.972 1.695 -0.260 RESID 124 (N): -4.540 -0.610 ----- -0.502 -2.151 -1.426 RESID 125 (W): -3.810 -0.025 ----- 0.342 0.682 -0.243 RESID 126 (G): 0.977 ----- ----- 1.057 ----- 0.474 RESID 127 (R): -2.654 -0.249 ----- 0.403 1.233 0.399 RESID 128 (V): 0.631 -0.315 ----- 1.802 0.006 -0.319 RESID 129 (V): -0.235 -0.234 ----- 1.069 -0.302 0.768 RESID 130 (A): -0.193 -0.018 ----- -0.251 -0.964 0.669 RESID 131 (L): 0.427 -0.576 ----- -0.337 -1.466 -0.322 RESID 132 (L): 1.742 -0.350 ----- 1.077 -1.810 0.447 RESID 133 (G): -1.196 ----- ----- 0.628 ----- 0.411 RESID 134 (F): 2.238 -0.315 ----- 1.984 -0.020 0.070 RESID 135 (G): -2.982 ----- ----- 0.548 ----- 0.888 RESID 136 (Y): -1.328 -0.184 ----- -0.317 -0.253 0.770 RESID 137 (R): -2.030 -0.443 ----- -1.103 -1.230 0.938 RESID 138 (L): 1.648 -0.393 ----- 0.243 -0.429 0.416 RESID 139 (A): 0.114 -0.328 ----- 0.460 -0.963 0.384 RESID 140 (L): -0.825 -0.162 ----- 0.193 0.227 0.162 RESID 141 (H): 1.741 -0.180 ----- 1.130 1.333 0.105 RESID 142 (V): -0.633 -0.310 ----- 2.673 -1.787 1.033 RESID 143 (Y): 0.708 0.328 ----- 0.493 0.484 -0.485 RESID 144 (Q): 1.516 -0.296 ----- -0.185 -0.593 0.430 RESID 145 (H): -2.542 0.012 ----- -1.024 -2.857 -0.424 RESID 146 (G): 0.310 ----- ----- 0.601 ----- -0.367 RESID 147 (L): 5.057 0.322 ----- -1.366 -0.667 0.235 RESID 148 (T): ----- 0.422 ----- -3.248 1.336 ----- RESID 149 (G): ----- ----- ----- 0.480 ----- -0.371 RESID 150 (F): 6.380 0.022 ----- -0.370 2.873 1.211 RESID 151 (L): 2.552 0.126 ----- -0.609 0.567 0.383 RESID 152 (G): 3.507 ----- ----- -0.976 ----- 0.059 RESID 153 (Q): 0.870 -0.127 ----- -0.030 -1.278 -0.942 RESID 154 (V): -3.207 -1.009 ----- -0.289 0.687 -1.558 RESID 155 (T): -1.271 0.197 ----- 0.568 0.227 -0.047 RESID 156 (R): -0.035 -0.135 ----- 0.240 -0.688 -0.781 RESID 157 (F): -1.543 0.132 ----- -4.402 -2.294 -0.142 RESID 158 (V): -0.164 -0.553 ----- 0.222 0.114 -0.424 RESID 159 (V): -0.190 -0.396 ----- 1.531 0.451 0.390 RESID 160 (D): -2.312 -0.078 ----- -0.434 0.478 0.402 RESID 161 (F): -1.253 -0.137 ----- 1.603 0.414 0.116 RESID 162 (M): -3.660 -0.128 ----- -0.068 -0.433 0.487 RESID 163 (L): 0.526 0.122 ----- 0.333 0.445 0.348 RESID 164 (H): -0.660 0.235 ----- -1.687 -1.138 0.511 RESID 165 (H): -0.738 0.224 ----- -1.736 -3.931 0.022 RESID 166 (C): -10.046 -0.223 ----- 2.646 -1.141 -0.880 RESID 167 (I): -2.038 -0.163 ----- -0.343 -0.589 0.239 RESID 168 (A): -1.226 -0.171 ----- -0.540 -1.574 0.253 RESID 169 (R): -0.123 -0.431 ----- 0.273 -0.254 -0.604 RESID 170 (W): 0.262 -0.433 ----- 1.217 0.176 -0.124 RESID 171 (I): -0.608 -0.182 ----- 0.542 0.234 -0.214 RESID 172 (A): 2.808 -0.400 ----- 0.832 -1.257 0.676 RESID 173 (Q): 1.394 -0.123 ----- 0.361 -0.650 0.342 RESID 174 (R): 0.224 0.022 ----- -0.242 -0.465 -0.445 RESID 175 (G): -1.327 ----- ----- -0.299 ----- 0.356 RESID 176 (G): 0.266 ----- ----- -1.405 ----- 0.460 RESID 177 (W): -3.797 -0.305 ----- 0.847 1.425 -0.712 RESID 178 (V): -5.127 -0.271 ----- 0.610 0.206 0.249 RESID 179 (A): 3.187 -0.433 ----- 0.913 -0.361 -0.244 RESID 180 (A): -2.518 -0.301 ----- -0.783 -0.292 0.690 RESID 181 (L): -1.907 -0.283 ----- -0.552 -0.266 -0.201 RESID 182 (N): -1.584 0.138 ----- -0.948 -0.415 -0.217 RESID 183 (L): -0.239 -0.105 ----- -0.234 0.341 -0.203 RESID 184 (G): -1.431 ----- ----- -1.174 ----- -0.050 RESID 185 (N): -6.410 -0.002 ----- 0.496 0.568 -0.332 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 153 Average Difference: 0.316 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 181 Average Difference: 0.102 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 166 Average Difference: -0.091 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 153 Average Difference: 0.179 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 159 Average Difference: -0.012 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.181 -0.347 RESID 19 (L): HA 4.523 4.523 4.781 -0.258 RESID 19 (L): CA 52.690 52.690 53.193 -0.503 RESID 19 (L): CB 41.808 41.808 41.859 -0.051 RESID 19 (L): H 8.080 8.080 7.958 0.122 RESID 20 (P): HA 4.353 4.353 4.558 -0.205 RESID 20 (P): CA 62.826 62.826 61.988 0.838 RESID 20 (P): CB 31.969 31.969 32.129 -0.160 RESID 21 (S): N 116.268 116.268 115.463 0.805 RESID 21 (S): HA 4.249 4.249 4.242 0.007 RESID 21 (S): CA 58.338 58.338 59.220 -0.882 RESID 21 (S): CB 63.856 63.856 63.476 0.380 RESID 21 (S): H 8.246 8.246 8.224 0.022 RESID 22 (A): N 125.246 125.246 124.120 1.126 RESID 22 (A): HA 4.405 4.405 4.603 -0.198 RESID 22 (A): CA 52.086 52.086 51.533 0.553 RESID 22 (A): CB 19.582 19.582 21.285 -1.703 RESID 22 (A): H 8.192 8.192 8.339 -0.147 RESID 23 (S): N 114.236 114.236 115.068 -0.832 RESID 23 (S): HA 4.469 4.469 4.826 -0.357 RESID 23 (S): CA 57.386 57.386 57.036 0.350 RESID 23 (S): CB 64.582 64.582 65.982 -1.400 RESID 23 (S): H 8.081 8.081 8.290 -0.209 RESID 24 (E): N 124.005 124.005 123.285 0.720 RESID 24 (E): HA 3.534 3.534 3.920 -0.386 RESID 24 (E): CA 59.772 59.772 60.365 -0.594 RESID 24 (E): CB 29.798 29.798 29.449 0.349 RESID 24 (E): H 8.702 8.702 9.086 -0.384 RESID 25 (E): N 118.390 118.390 117.140 1.250 RESID 25 (E): HA 3.796 3.796 4.004 -0.208 RESID 25 (E): CA 59.939 59.939 59.545 0.394 RESID 25 (E): CB 29.217 29.217 29.129 0.088 RESID 25 (E): H 8.559 8.559 8.828 -0.269 RESID 26 (Q): N 120.776 120.776 118.591 2.185 RESID 26 (Q): HA 3.916 3.916 4.441 -0.525 RESID 26 (Q): CA 58.343 58.343 58.504 -0.161 RESID 26 (Q): CB 28.119 28.119 27.903 0.216 RESID 26 (Q): H 7.764 7.764 7.703 0.061 RESID 27 (V): N 118.723 118.723 121.145 -2.422 RESID 27 (V): HA 3.933 3.933 3.846 0.087 RESID 27 (V): CA 66.285 66.285 66.431 -0.146 RESID 27 (V): CB 31.596 31.596 31.206 0.391 RESID 27 (V): H 8.062 8.062 8.513 -0.451 RESID 28 (A): N 122.902 122.902 122.559 0.343 RESID 28 (A): HA 4.026 4.026 4.013 0.013 RESID 28 (A): CA 56.178 56.178 55.609 0.569 RESID 28 (A): CB 18.463 18.463 18.433 0.030 RESID 28 (A): H 8.412 8.412 8.317 0.095 RESID 29 (Q): N 117.996 117.996 117.416 0.580 RESID 29 (Q): HA 4.084 4.084 4.096 -0.012 RESID 29 (Q): CA 59.063 59.063 58.740 0.323 RESID 29 (Q): CB 28.452 28.452 28.279 0.173 RESID 29 (Q): H 7.900 7.900 7.763 0.137 RESID 30 (D): N 121.907 121.907 120.979 0.928 RESID 30 (D): HA 4.521 4.521 4.375 0.146 RESID 30 (D): CA 57.038 57.038 57.106 -0.068 RESID 30 (D): CB 41.939 41.939 40.308 1.631 RESID 30 (D): H 8.888 8.888 8.402 0.486 RESID 31 (T): N 114.861 114.861 116.899 -2.038 RESID 31 (T): HA 3.493 3.493 3.281 0.212 RESID 31 (T): CA 66.946 66.946 67.071 -0.125 RESID 31 (T): CB 68.523 68.523 69.018 -0.495 RESID 31 (T): H 8.069 8.069 8.117 -0.048 RESID 32 (E): N 120.848 120.848 120.673 0.175 RESID 32 (E): HA 3.597 3.597 3.894 -0.297 RESID 32 (E): CA 60.899 60.899 59.441 1.458 RESID 32 (E): CB 28.963 28.963 28.802 0.161 RESID 32 (E): H 7.578 7.578 7.966 -0.389 RESID 33 (E): N 117.741 117.741 119.925 -2.184 RESID 33 (E): HA 3.938 3.938 4.059 -0.121 RESID 33 (E): CA 58.768 58.768 59.153 -0.385 RESID 33 (E): CB 29.708 29.708 29.551 0.157 RESID 33 (E): H 7.446 7.446 7.951 -0.505 RESID 34 (V): N 120.239 120.239 119.628 0.611 RESID 34 (V): HA 3.108 3.108 3.634 -0.526 RESID 34 (V): CA 66.979 66.979 66.212 0.767 RESID 34 (V): CB 31.884 31.884 30.859 1.025 RESID 34 (V): H 7.792 7.792 8.123 -0.331 RESID 35 (F): N 117.559 117.559 121.223 -3.664 RESID 35 (F): HA 4.209 4.209 4.066 0.143 RESID 35 (F): CA 61.592 61.592 62.121 -0.529 RESID 35 (F): CB 39.066 39.066 39.059 0.007 RESID 35 (F): H 8.895 8.895 8.364 0.531 RESID 36 (R): N 116.705 116.705 118.239 -1.534 RESID 36 (R): HA 3.555 3.555 3.828 -0.273 RESID 36 (R): CA 59.906 59.906 59.460 0.446 RESID 36 (R): CB 29.654 29.654 29.749 -0.095 RESID 36 (R): H 8.182 8.182 8.310 -0.128 RESID 37 (S): N 112.628 112.628 115.740 -3.112 RESID 37 (S): HA 4.122 4.122 4.306 -0.184 RESID 37 (S): CA 61.258 61.258 61.457 -0.199 RESID 37 (S): CB 63.089 63.089 62.665 0.424 RESID 37 (S): H 7.845 7.845 8.261 -0.416 RESID 38 (Y): N 122.458 122.458 125.146 -2.688 RESID 38 (Y): HA 3.927 3.927 4.293 -0.366 RESID 38 (Y): CA 62.006 62.006 61.446 0.560 RESID 38 (Y): CB 38.892 38.892 38.238 0.654 RESID 38 (Y): H 8.793 8.793 8.146 0.647 RESID 39 (V): N 115.951 115.951 118.473 -2.522 RESID 39 (V): HA 3.209 3.209 3.034 0.175 RESID 39 (V): CA 65.982 65.982 65.534 0.449 RESID 39 (V): CB 30.884 30.884 30.868 0.016 RESID 39 (V): H 8.348 8.348 7.776 0.572 RESID 40 (F): N 119.608 119.608 121.256 -1.648 RESID 40 (F): HA 3.915 3.915 4.001 -0.086 RESID 40 (F): CA 61.651 61.651 60.193 1.458 RESID 40 (F): CB 39.411 39.411 38.542 0.869 RESID 40 (F): H 7.596 7.596 7.946 -0.350 RESID 41 (Y): N 117.686 117.686 119.099 -1.413 RESID 41 (Y): HA 3.818 3.818 3.759 0.059 RESID 41 (Y): CA 63.446 63.446 60.628 2.818 RESID 41 (Y): CB 37.528 37.528 37.912 -0.384 RESID 41 (Y): H 8.578 8.578 8.328 0.250 RESID 42 (R): N 121.382 121.382 118.932 2.450 RESID 42 (R): HA 3.581 3.581 3.816 -0.235 RESID 42 (R): CA 57.999 57.999 59.167 -1.169 RESID 42 (R): CB 26.992 26.992 30.030 -3.038 RESID 42 (R): H 8.784 8.784 7.880 0.904 RESID 43 (H): N 118.684 118.684 117.872 0.812 RESID 43 (H): HA 4.291 4.291 4.414 -0.123 RESID 43 (H): CA 60.041 60.041 57.863 2.178 RESID 43 (H): CB 27.938 27.938 29.282 -1.344 RESID 43 (H): H 8.268 8.268 8.225 0.043 RESID 44 (Q): N 117.841 117.841 120.034 -2.193 RESID 44 (Q): HA 3.638 3.638 4.060 -0.422 RESID 44 (Q): CA 58.681 58.681 59.391 -0.710 RESID 44 (Q): CB 28.977 28.977 28.119 0.858 RESID 44 (Q): H 7.722 7.722 7.953 -0.231 RESID 45 (Q): N 117.756 117.756 115.468 2.288 RESID 45 (Q): HA 3.932 3.932 4.151 -0.219 RESID 45 (Q): CA 57.923 57.923 57.978 -0.056 RESID 45 (Q): CB 28.039 28.039 28.453 -0.414 RESID 45 (Q): H 7.808 7.808 7.513 0.295 RESID 46 (E): N 119.876 119.876 120.936 -1.060 RESID 46 (E): HA 3.951 3.951 4.019 -0.068 RESID 46 (E): CA 58.956 58.956 59.306 -0.350 RESID 46 (E): CB 29.166 29.166 29.534 -0.368 RESID 46 (E): H 7.781 7.781 7.511 0.270 RESID 47 (Q): N 118.282 118.282 117.187 1.095 RESID 47 (Q): HA 3.800 3.800 4.146 -0.346 RESID 47 (Q): CA 57.892 57.892 58.173 -0.281 RESID 47 (Q): CB 28.662 28.662 28.140 0.522 RESID 47 (Q): H 7.775 7.775 8.508 -0.733 RESID 48 (E): N 118.519 118.519 119.818 -1.299 RESID 48 (E): HA 4.009 4.009 4.073 -0.064 RESID 48 (E): CA 57.586 57.586 58.262 -0.676 RESID 48 (E): CB 28.922 28.922 29.768 -0.846 RESID 48 (E): H 7.721 7.721 7.767 -0.046 RESID 49 (A): N 121.657 121.657 120.588 1.069 RESID 49 (A): HA 4.140 4.140 4.313 -0.173 RESID 49 (A): CA 53.389 53.389 53.233 0.156 RESID 49 (A): CB 19.111 19.111 20.057 -0.946 RESID 49 (A): H 7.675 7.675 7.651 0.024 RESID 50 (E): N 116.803 116.803 114.324 2.479 RESID 50 (E): HA 4.182 4.182 4.513 -0.331 RESID 50 (E): CA 56.420 56.420 55.084 1.336 RESID 50 (E): CB 29.798 29.798 31.967 -2.169 RESID 50 (E): H 8.106 8.106 8.180 -0.074 RESID 51 (G): N 109.812 109.812 108.088 1.724 RESID 51 (G): CA 45.739 45.739 46.318 -0.579 RESID 51 (G): H 8.060 8.060 8.553 -0.493 RESID 52 (V): N 118.668 118.668 116.398 2.270 RESID 52 (V): HA 4.001 4.001 3.863 0.138 RESID 52 (V): CA 62.175 62.175 63.752 -1.577 RESID 52 (V): CB 32.294 32.294 31.272 1.022 RESID 52 (V): H 7.718 7.718 7.670 0.048 RESID 53 (A): N 125.624 125.624 128.549 -2.925 RESID 53 (A): HA 4.220 4.220 4.301 -0.081 RESID 53 (A): CA 51.869 51.869 51.730 0.140 RESID 53 (A): CB 19.065 19.065 18.674 0.391 RESID 53 (A): H 8.073 8.073 8.247 -0.174 RESID 54 (A): N 123.638 123.638 123.566 0.072 RESID 54 (A): HA 4.472 4.472 4.463 0.009 RESID 54 (A): CA 49.869 49.869 51.305 -1.436 RESID 54 (A): CB 18.488 18.488 18.698 -0.210 RESID 54 (A): H 7.718 7.718 8.028 -0.310 RESID 55 (P): HA 4.292 4.292 4.357 -0.065 RESID 55 (P): CA 62.966 62.966 62.402 0.564 RESID 55 (P): CB 31.754 31.754 32.634 -0.880 RESID 56 (A): N 124.218 124.218 123.394 0.824 RESID 56 (A): HA 4.220 4.220 4.182 0.038 RESID 56 (A): CB 19.119 19.119 18.544 0.575 RESID 56 (A): H 8.259 8.259 8.118 0.141 RESID 57 (D): N 120.884 120.884 123.692 -2.808 RESID 57 (D): HA 4.572 4.572 4.821 -0.249 RESID 57 (D): CA 52.742 52.742 53.237 -0.495 RESID 57 (D): CB 41.642 41.642 42.281 -0.639 RESID 57 (D): H 7.829 7.829 7.965 -0.136 RESID 58 (P): HA 4.052 4.052 4.441 -0.389 RESID 58 (P): CA 64.128 64.128 63.520 0.608 RESID 58 (P): CB 31.989 31.989 32.025 -0.036 RESID 59 (E): HA 4.549 4.549 4.295 0.254 RESID 59 (E): CA 54.266 54.266 55.644 -1.378 RESID 59 (E): CB 29.285 29.285 30.207 -0.922 RESID 60 (M): HA 3.846 3.846 4.131 -0.285 RESID 60 (M): CA 57.219 57.219 58.384 -1.165 RESID 60 (M): CB 31.894 31.894 32.249 -0.355 RESID 60 (M): H 7.070 7.070 8.619 -1.549 RESID 61 (V): N 113.014 113.014 116.441 -3.427 RESID 61 (V): HA 4.051 4.051 3.868 0.183 RESID 61 (V): CA 62.799 62.799 64.143 -1.344 RESID 61 (V): CB 31.993 31.993 31.170 0.823 RESID 61 (V): H 6.833 6.833 8.056 -1.223 RESID 62 (T): N 110.188 110.188 109.168 1.020 RESID 62 (T): HA 4.230 4.230 3.779 0.451 RESID 62 (T): CA 60.947 60.947 64.623 -3.676 RESID 62 (T): CB 69.192 69.192 67.822 1.370 RESID 62 (T): H 7.101 7.101 7.224 -0.123 RESID 63 (L): N 125.158 125.158 118.438 6.720 RESID 63 (L): HA 4.205 4.205 4.854 -0.649 RESID 63 (L): CA 52.688 52.688 51.757 0.931 RESID 63 (L): CB 42.252 42.252 43.334 -1.081 RESID 63 (L): H 7.079 7.079 7.504 -0.425 RESID 64 (P): HA 4.282 4.282 4.419 -0.137 RESID 64 (P): CA 62.613 62.613 62.988 -0.375 RESID 64 (P): CB 30.705 30.705 30.473 0.233 RESID 65 (L): N 122.384 122.384 123.293 -0.909 RESID 65 (L): HA 4.234 4.234 4.421 -0.187 RESID 65 (L): CA 54.499 54.499 55.005 -0.506 RESID 65 (L): CB 43.438 43.438 43.885 -0.447 RESID 65 (L): H 7.653 7.653 7.790 -0.137 RESID 66 (Q): N 121.802 121.802 121.664 0.138 RESID 66 (Q): HA 4.209 4.209 4.752 -0.543 RESID 66 (Q): CA 52.783 52.783 52.756 0.027 RESID 66 (Q): CB 28.136 28.136 28.730 -0.594 RESID 66 (Q): H 8.634 8.634 8.633 0.001 RESID 67 (P): HA 4.139 4.139 4.471 -0.332 RESID 67 (P): CA 64.488 64.488 64.001 0.487 RESID 67 (P): CB 32.003 32.003 31.814 0.189 RESID 68 (S): N 111.024 111.024 113.777 -2.753 RESID 68 (S): HA 4.313 4.313 4.675 -0.362 RESID 68 (S): CA 57.991 57.991 58.485 -0.494 RESID 68 (S): CB 63.252 63.252 63.554 -0.302 RESID 68 (S): H 8.119 8.119 8.286 -0.167 RESID 69 (S): N 117.598 117.598 115.186 2.412 RESID 69 (S): HA 4.440 4.440 4.785 -0.345 RESID 69 (S): CA 57.518 57.518 57.054 0.464 RESID 69 (S): CB 64.587 64.587 65.643 -1.056 RESID 69 (S): H 7.723 7.723 7.592 0.131 RESID 70 (T): N 121.887 121.887 118.665 3.222 RESID 70 (T): HA 3.873 3.873 4.381 -0.508 RESID 70 (T): CA 66.723 66.723 65.549 1.174 RESID 70 (T): CB 68.385 68.385 69.311 -0.926 RESID 70 (T): H 8.827 8.827 8.691 0.136 RESID 71 (M): N 117.344 117.344 119.979 -2.635 RESID 71 (M): HA 4.469 4.469 4.133 0.336 RESID 71 (M): CA 56.260 56.260 59.541 -3.281 RESID 71 (M): CB 31.696 31.696 31.755 -0.059 RESID 71 (M): H 8.454 8.454 8.294 0.160 RESID 72 (G): N 108.884 108.884 105.491 3.393 RESID 72 (G): CA 46.884 46.884 47.272 -0.388 RESID 72 (G): H 7.979 7.979 7.869 0.110 RESID 73 (Q): N 121.522 121.522 120.986 0.536 RESID 73 (Q): HA 3.857 3.857 4.205 -0.348 RESID 73 (Q): CA 58.220 58.220 58.273 -0.053 RESID 73 (Q): CB 28.309 28.309 28.205 0.104 RESID 73 (Q): H 7.859 7.859 7.532 0.327 RESID 74 (V): N 121.291 121.291 122.309 -1.018 RESID 74 (V): HA 3.359 3.359 3.646 -0.287 RESID 74 (V): CA 67.150 67.150 66.077 1.073 RESID 74 (V): CB 31.249 31.249 31.067 0.182 RESID 74 (V): H 8.155 8.155 8.086 0.069 RESID 75 (G): N 105.037 105.037 106.126 -1.089 RESID 75 (G): CA 48.385 48.385 47.165 1.220 RESID 75 (G): H 8.154 8.154 7.954 0.200 RESID 76 (R): N 119.292 119.292 121.363 -2.071 RESID 76 (R): HA 3.320 3.320 4.042 -0.722 RESID 76 (R): CA 59.540 59.540 59.517 0.023 RESID 76 (R): CB 30.130 30.130 30.279 -0.149 RESID 76 (R): H 7.512 7.512 7.291 0.221 RESID 77 (Q): N 118.008 118.008 118.797 -0.789 RESID 77 (Q): HA 3.951 3.951 4.089 -0.138 RESID 77 (Q): CA 58.337 58.337 58.723 -0.386 RESID 77 (Q): CB 27.512 27.512 28.194 -0.682 RESID 77 (Q): H 7.852 7.852 7.607 0.245 RESID 78 (L): N 116.018 116.018 119.445 -3.427 RESID 78 (L): HA 4.078 4.078 3.953 0.125 RESID 78 (L): CA 57.391 57.391 58.145 -0.754 RESID 78 (L): CB 40.999 40.999 41.657 -0.659 RESID 78 (L): H 8.412 8.412 8.369 0.043 RESID 79 (A): N 120.914 120.914 120.447 0.467 RESID 79 (A): HA 3.896 3.896 3.974 -0.078 RESID 79 (A): CA 54.789 54.789 54.861 -0.072 RESID 79 (A): CB 17.880 17.880 17.988 -0.108 RESID 79 (A): H 7.789 7.789 7.990 -0.201 RESID 80 (I): N 117.984 117.984 118.381 -0.397 RESID 80 (I): HA 3.895 3.895 4.031 -0.136 RESID 80 (I): CA 63.576 63.576 64.385 -0.809 RESID 80 (I): CB 38.607 38.607 38.634 -0.027 RESID 80 (I): H 7.690 7.690 7.523 0.167 RESID 81 (I): HA 3.984 3.984 3.953 0.031 RESID 81 (I): CA 63.608 63.608 64.197 -0.589 RESID 81 (I): CB 37.587 37.587 37.362 0.225 RESID 81 (I): H 7.910 7.910 8.195 -0.285 RESID 82 (G): CA 45.566 45.566 44.777 0.789 RESID 82 (G): H 7.765 7.765 8.244 -0.479 RESID 83 (D): N 119.914 119.914 123.384 -3.470 RESID 83 (D): HA 4.332 4.332 4.434 -0.102 RESID 83 (D): CA 58.161 58.161 58.181 -0.020 RESID 83 (D): CB 41.771 41.771 40.990 0.781 RESID 83 (D): H 7.400 7.400 7.715 -0.315 RESID 84 (D): N 116.566 116.566 119.161 -2.595 RESID 84 (D): HA 4.200 4.200 4.448 -0.248 RESID 84 (D): CA 57.270 57.270 57.195 0.075 RESID 84 (D): CB 40.593 40.593 40.225 0.368 RESID 84 (D): H 8.523 8.523 8.188 0.335 RESID 85 (I): N 120.454 120.454 119.330 1.124 RESID 85 (I): HA 3.753 3.753 3.827 -0.074 RESID 85 (I): CA 63.782 63.782 64.648 -0.866 RESID 85 (I): CB 37.546 37.546 37.158 0.388 RESID 85 (I): H 7.707 7.707 8.079 -0.372 RESID 86 (N): N 118.583 118.583 118.961 -0.378 RESID 86 (N): HA 4.472 4.472 4.551 -0.079 RESID 86 (N): CA 56.087 56.087 55.801 0.286 RESID 86 (N): CB 37.614 37.614 38.348 -0.734 RESID 86 (N): H 8.440 8.440 8.185 0.255 RESID 87 (R): N 117.819 117.819 117.974 -0.155 RESID 87 (R): HA 4.043 4.043 4.188 -0.145 RESID 87 (R): CA 59.035 59.035 58.445 0.590 RESID 87 (R): CB 29.845 29.845 29.321 0.524 RESID 87 (R): H 8.214 8.214 7.939 0.275 RESID 88 (R): N 117.971 117.971 120.041 -2.070 RESID 88 (R): HA 3.965 3.965 4.059 -0.094 RESID 88 (R): CA 58.161 58.161 59.176 -1.015 RESID 88 (R): CB 30.376 30.376 30.668 -0.292 RESID 88 (R): H 7.438 7.438 8.057 -0.619 RESID 89 (Y): N 114.591 114.591 114.206 0.385 RESID 89 (Y): HA 4.753 4.753 4.623 0.130 RESID 89 (Y): CA 59.481 59.481 57.708 1.774 RESID 89 (Y): CB 39.610 39.610 37.238 2.372 RESID 89 (Y): H 7.635 7.635 8.134 -0.499 RESID 90 (D): HA 4.820 4.820 4.661 0.159 RESID 90 (D): CA 58.200 58.200 57.006 1.194 RESID 90 (D): CB 41.407 41.407 41.252 0.156 RESID 90 (D): H 8.282 8.282 7.452 0.830 RESID 91 (S): N 115.266 115.266 115.522 -0.256 RESID 91 (S): HA 4.170 4.170 4.064 0.106 RESID 91 (S): CA 61.780 61.780 62.984 -1.204 RESID 91 (S): CB 61.891 61.891 63.179 -1.288 RESID 91 (S): H 8.717 8.717 8.264 0.453 RESID 92 (E): N 122.093 122.093 119.772 2.321 RESID 92 (E): HA 4.056 4.056 4.072 -0.016 RESID 92 (E): CA 58.928 58.928 59.086 -0.158 RESID 92 (E): CB 29.796 29.796 29.349 0.447 RESID 92 (E): H 8.025 8.025 8.817 -0.792 RESID 93 (F): HA 4.171 4.171 4.463 -0.292 RESID 93 (F): CA 60.704 60.704 59.759 0.945 RESID 93 (F): CB 38.780 38.780 40.162 -1.382 RESID 93 (F): H 7.801 7.801 7.898 -0.097 RESID 94 (Q): N 118.578 118.578 120.384 -1.806 RESID 94 (Q): HA 3.847 3.847 3.930 -0.083 RESID 94 (Q): CA 59.981 59.981 59.463 0.518 RESID 94 (Q): CB 28.415 28.415 28.863 -0.448 RESID 94 (Q): H 8.609 8.609 8.694 -0.085 RESID 95 (T): N 116.128 116.128 116.482 -0.354 RESID 95 (T): HA 3.811 3.811 3.894 -0.083 RESID 95 (T): CA 66.391 66.391 66.924 -0.533 RESID 95 (T): CB 68.361 68.361 68.689 -0.328 RESID 95 (T): H 7.826 7.826 8.525 -0.699 RESID 96 (M): N 120.474 120.474 117.177 3.297 RESID 96 (M): HA 3.933 3.933 3.749 0.184 RESID 96 (M): CA 59.949 59.949 57.811 2.138 RESID 96 (M): CB 33.087 33.087 31.956 1.131 RESID 96 (M): H 7.728 7.728 7.323 0.405 RESID 97 (L): N 118.904 118.904 121.041 -2.137 RESID 97 (L): HA 3.604 3.604 3.743 -0.139 RESID 97 (L): CA 57.771 57.771 57.865 -0.094 RESID 97 (L): CB 40.836 40.836 40.349 0.487 RESID 97 (L): H 8.112 8.112 7.688 0.424 RESID 98 (Q): N 116.798 116.798 116.431 0.367 RESID 98 (Q): HA 4.003 4.003 4.007 -0.004 RESID 98 (Q): CA 58.337 58.337 58.162 0.175 RESID 98 (Q): CB 27.659 27.659 28.793 -1.134 RESID 98 (Q): H 7.754 7.754 7.853 -0.099 RESID 99 (H): N 115.943 115.943 116.382 -0.439 RESID 99 (H): HA 4.442 4.442 4.353 0.089 RESID 99 (H): CA 57.025 57.025 57.468 -0.443 RESID 99 (H): CB 28.848 28.848 30.176 -1.328 RESID 99 (H): H 7.504 7.504 7.688 -0.184 RESID 100 (L): N 121.347 121.347 120.531 0.816 RESID 100 (L): HA 3.803 3.803 3.957 -0.154 RESID 100 (L): CA 56.801 56.801 56.882 -0.081 RESID 100 (L): CB 42.563 42.563 42.482 0.081 RESID 100 (L): H 8.013 8.013 7.607 0.406 RESID 101 (Q): N 110.029 110.029 115.607 -5.578 RESID 101 (Q): HA 4.003 4.003 4.125 -0.122 RESID 101 (Q): CA 55.685 55.685 55.859 -0.174 RESID 101 (Q): CB 27.301 27.301 26.616 0.685 RESID 101 (Q): H 7.763 7.763 7.724 0.039 RESID 102 (P): HA 4.926 4.926 4.626 0.300 RESID 102 (P): CA 62.372 62.372 63.076 -0.704 RESID 102 (P): CB 31.963 31.963 32.774 -0.811 RESID 103 (T): N 114.119 114.119 106.877 7.242 RESID 103 (T): HA 4.420 4.420 4.503 -0.083 RESID 103 (T): CA 58.716 58.716 59.816 -1.100 RESID 103 (T): CB 72.929 72.929 71.678 1.251 RESID 103 (T): H 9.386 9.386 8.075 1.311 RESID 104 (A): N 120.374 120.374 121.444 -1.070 RESID 104 (A): HA 3.737 3.737 4.669 -0.932 RESID 104 (A): CA 54.782 54.782 54.718 0.064 RESID 104 (A): CB 18.050 18.050 18.594 -0.544 RESID 104 (A): H 8.723 8.723 8.496 0.227 RESID 105 (E): N 113.834 113.834 115.863 -2.029 RESID 105 (E): HA 4.122 4.122 4.285 -0.163 RESID 105 (E): CA 58.707 58.707 58.908 -0.201 RESID 105 (E): CB 29.445 29.445 29.242 0.203 RESID 105 (E): H 7.969 7.969 8.620 -0.651 RESID 106 (N): N 114.135 114.135 117.175 -3.040 RESID 106 (N): HA 4.781 4.781 4.307 0.474 RESID 106 (N): CA 52.222 52.222 52.704 -0.482 RESID 106 (N): CB 38.983 38.983 38.736 0.247 RESID 106 (N): H 7.151 7.151 7.785 -0.634 RESID 107 (A): N 121.280 121.280 123.511 -2.231 RESID 107 (A): HA 3.858 3.858 4.258 -0.400 RESID 107 (A): CA 56.988 56.988 55.520 1.468 RESID 107 (A): CB 18.278 18.278 18.922 -0.644 RESID 107 (A): H 7.940 7.940 8.048 -0.108 RESID 108 (Y): N 117.339 117.339 116.400 0.939 RESID 108 (Y): HA 3.048 3.048 4.170 -1.122 RESID 108 (Y): CA 60.578 60.578 60.206 0.372 RESID 108 (Y): CB 36.804 36.804 36.535 0.269 RESID 108 (Y): H 8.783 8.783 8.381 0.402 RESID 109 (E): N 123.316 123.316 121.282 2.034 RESID 109 (E): HA 3.681 3.681 3.767 -0.086 RESID 109 (E): CA 59.152 59.152 58.545 0.607 RESID 109 (E): CB 28.782 28.782 28.419 0.363 RESID 109 (E): H 8.084 8.084 7.538 0.546 RESID 110 (Y): N 117.254 117.254 116.709 0.545 RESID 110 (Y): HA 4.339 4.339 4.447 -0.108 RESID 110 (Y): CA 58.527 58.527 58.755 -0.228 RESID 110 (Y): CB 36.323 36.323 38.382 -2.059 RESID 110 (Y): H 8.282 8.282 7.617 0.665 RESID 111 (F): N 119.028 119.028 121.092 -2.064 RESID 111 (F): HA 3.889 3.889 4.219 -0.330 RESID 111 (F): CA 62.350 62.350 61.489 0.861 RESID 111 (F): CB 39.369 39.369 39.215 0.153 RESID 111 (F): H 9.197 9.197 8.943 0.254 RESID 112 (T): N 113.669 113.669 111.726 1.943 RESID 112 (T): HA 3.411 3.411 3.124 0.287 RESID 112 (T): CA 67.185 67.185 66.122 1.063 RESID 112 (T): CB 68.294 68.294 68.440 -0.146 RESID 112 (T): H 8.315 8.315 8.395 -0.080 RESID 113 (K): N 124.090 124.090 121.909 2.181 RESID 113 (K): HA 3.854 3.854 4.111 -0.257 RESID 113 (K): CA 60.416 60.416 58.986 1.430 RESID 113 (K): CB 33.219 33.219 32.099 1.120 RESID 113 (K): H 8.335 8.335 7.172 1.163 RESID 114 (I): N 120.457 120.457 119.545 0.912 RESID 114 (I): HA 3.145 3.145 3.665 -0.520 RESID 114 (I): CA 65.550 65.550 63.222 2.328 RESID 114 (I): CB 37.402 37.402 36.200 1.202 RESID 114 (I): H 8.042 8.042 7.803 0.239 RESID 115 (A): N 121.066 121.066 122.918 -1.852 RESID 115 (A): HA 3.219 3.219 3.838 -0.619 RESID 115 (A): CA 54.940 54.940 55.256 -0.316 RESID 115 (A): CB 16.345 16.345 17.461 -1.116 RESID 115 (A): H 8.208 8.208 7.996 0.212 RESID 116 (T): N 112.803 112.803 115.993 -3.190 RESID 116 (T): HA 3.808 3.808 4.368 -0.560 RESID 116 (T): CA 67.557 67.557 66.048 1.509 RESID 116 (T): CB 68.431 68.431 68.621 -0.190 RESID 116 (T): H 7.893 7.893 7.750 0.143 RESID 117 (S): N 115.935 115.935 116.057 -0.122 RESID 117 (S): HA 4.070 4.070 4.310 -0.240 RESID 117 (S): CA 61.879 61.879 61.356 0.523 RESID 117 (S): CB 62.907 62.907 63.213 -0.306 RESID 117 (S): H 7.139 7.139 7.939 -0.800 RESID 118 (L): N 123.462 123.462 123.021 0.441 RESID 118 (L): HA 3.596 3.596 3.860 -0.264 RESID 118 (L): CA 58.014 58.014 57.724 0.290 RESID 118 (L): CB 41.687 41.687 42.271 -0.584 RESID 118 (L): H 7.844 7.844 7.769 0.075 RESID 119 (F): N 110.270 110.270 112.350 -2.080 RESID 119 (F): HA 4.721 4.721 4.776 -0.055 RESID 119 (F): CA 58.698 58.698 57.160 1.538 RESID 119 (F): CB 38.838 38.838 37.728 1.110 RESID 119 (F): H 6.878 6.878 8.317 -1.439 RESID 120 (E): N 123.135 123.135 119.732 3.403 RESID 120 (E): HA 4.016 4.016 4.251 -0.235 RESID 120 (E): CA 59.532 59.532 58.146 1.386 RESID 120 (E): CB 29.337 29.337 30.025 -0.688 RESID 120 (E): H 7.551 7.551 7.696 -0.145 RESID 121 (S): N 107.983 107.983 114.604 -6.621 RESID 121 (S): HA 4.522 4.522 4.480 0.042 RESID 121 (S): CA 57.342 57.342 59.727 -2.385 RESID 121 (S): CB 63.353 63.353 64.208 -0.855 RESID 121 (S): H 7.712 7.712 8.285 -0.573 RESID 122 (G): N 110.748 110.748 107.633 3.115 RESID 122 (G): CA 44.419 44.419 44.683 -0.264 RESID 122 (G): H 7.317 7.317 7.942 -0.625 RESID 123 (I): N 117.061 117.061 118.319 -1.258 RESID 123 (I): HA 3.724 3.724 4.151 -0.427 RESID 123 (I): CA 61.383 61.383 60.325 1.058 RESID 123 (I): CB 40.588 40.588 39.001 1.587 RESID 123 (I): H 7.963 7.963 8.227 -0.264 RESID 124 (N): N 117.915 117.915 122.342 -4.427 RESID 124 (N): HA 4.204 4.204 4.859 -0.655 RESID 124 (N): CA 51.886 51.886 52.425 -0.539 RESID 124 (N): CB 39.033 39.033 41.319 -2.286 RESID 124 (N): H 6.434 6.434 7.885 -1.451 RESID 125 (W): N 119.673 119.673 123.290 -3.617 RESID 125 (W): HA 4.470 4.470 4.508 -0.038 RESID 125 (W): CA 61.257 61.257 61.100 0.157 RESID 125 (W): CB 30.287 30.287 29.546 0.741 RESID 125 (W): H 8.824 8.824 9.062 -0.238 RESID 126 (G): N 107.516 107.516 105.871 1.645 RESID 126 (G): CA 48.294 48.294 47.252 1.042 RESID 126 (G): H 9.118 9.118 8.870 0.248 RESID 127 (R): N 119.610 119.610 121.946 -2.336 RESID 127 (R): HA 3.742 3.742 3.985 -0.243 RESID 127 (R): CA 59.551 59.551 58.946 0.605 RESID 127 (R): CB 31.163 31.163 29.858 1.306 RESID 127 (R): H 8.616 8.616 7.364 1.252 RESID 128 (V): N 120.289 120.289 120.242 0.047 RESID 128 (V): HA 3.662 3.662 3.986 -0.324 RESID 128 (V): CA 68.387 68.387 66.940 1.447 RESID 128 (V): CB 31.127 31.127 31.488 -0.361 RESID 128 (V): H 7.762 7.762 8.029 -0.267 RESID 129 (V): N 119.577 119.577 117.149 2.428 RESID 129 (V): HA 3.449 3.449 3.664 -0.215 RESID 129 (V): CA 67.772 67.772 66.398 1.374 RESID 129 (V): CB 30.918 30.918 30.411 0.507 RESID 129 (V): H 8.433 8.433 8.287 0.146 RESID 130 (A): N 123.330 123.330 124.149 -0.819 RESID 130 (A): HA 4.069 4.069 4.124 -0.055 RESID 130 (A): CA 54.978 54.978 54.990 -0.012 RESID 130 (A): CB 17.446 17.446 18.450 -1.004 RESID 130 (A): H 8.766 8.766 8.286 0.480 RESID 131 (L): N 120.040 120.040 120.012 0.028 RESID 131 (L): HA 3.961 3.961 4.511 -0.550 RESID 131 (L): CA 58.353 58.353 58.405 -0.052 RESID 131 (L): CB 40.750 40.750 42.322 -1.572 RESID 131 (L): H 8.178 8.178 8.052 0.126 RESID 132 (L): N 119.150 119.150 117.556 1.594 RESID 132 (L): HA 3.952 3.952 4.288 -0.336 RESID 132 (L): CA 58.620 58.620 57.847 0.773 RESID 132 (L): CB 38.835 38.835 40.833 -1.998 RESID 132 (L): H 7.927 7.927 7.623 0.304 RESID 133 (G): N 107.066 107.066 108.180 -1.114 RESID 133 (G): CA 48.339 48.339 47.687 0.652 RESID 133 (G): H 8.752 8.752 8.383 0.369 RESID 134 (F): N 123.521 123.521 121.456 2.065 RESID 134 (F): HA 4.601 4.601 4.584 0.017 RESID 134 (F): CA 59.884 59.884 58.474 1.409 RESID 134 (F): CB 38.622 38.622 38.412 0.210 RESID 134 (F): H 8.606 8.606 8.534 0.072 RESID 135 (G): N 106.412 106.412 109.669 -3.257 RESID 135 (G): CA 47.731 47.731 47.155 0.576 RESID 135 (G): H 8.715 8.715 7.831 0.884 RESID 136 (Y): N 121.461 121.461 123.035 -1.574 RESID 136 (Y): HA 4.116 4.116 4.359 -0.243 RESID 136 (Y): CA 61.564 61.564 61.607 -0.043 RESID 136 (Y): CB 38.469 38.469 38.809 -0.340 RESID 136 (Y): H 8.809 8.809 8.047 0.762 RESID 137 (R): N 117.518 117.518 120.396 -2.878 RESID 137 (R): HA 3.647 3.647 4.168 -0.521 RESID 137 (R): CA 58.904 58.904 60.120 -1.216 RESID 137 (R): CB 29.189 29.189 30.359 -1.170 RESID 137 (R): H 8.646 8.646 7.898 0.748 RESID 138 (L): N 121.658 121.658 119.791 1.867 RESID 138 (L): HA 3.905 3.905 4.250 -0.345 RESID 138 (L): CA 58.454 58.454 58.370 0.084 RESID 138 (L): CB 41.801 41.801 42.310 -0.509 RESID 138 (L): H 9.065 9.065 8.497 0.568 RESID 139 (A): N 120.012 120.012 121.382 -1.370 RESID 139 (A): HA 4.004 4.004 4.428 -0.424 RESID 139 (A): CA 55.174 55.174 55.273 -0.098 RESID 139 (A): CB 17.943 17.943 18.295 -0.352 RESID 139 (A): H 8.237 8.237 7.976 0.261 RESID 140 (L): N 119.522 119.522 119.876 -0.354 RESID 140 (L): HA 4.000 4.000 4.265 -0.265 RESID 140 (L): CA 57.805 57.805 57.800 0.006 RESID 140 (L): CB 42.324 42.324 41.194 1.130 RESID 140 (L): H 8.191 8.191 8.399 -0.208 RESID 141 (H): N 117.834 117.834 118.825 -0.991 RESID 141 (H): HA 4.183 4.183 4.392 -0.209 RESID 141 (H): CA 60.960 60.960 60.142 0.818 RESID 141 (H): CB 31.708 31.708 30.624 1.084 RESID 141 (H): H 8.253 8.253 8.285 -0.032 RESID 142 (V): N 113.700 113.700 114.554 -0.854 RESID 142 (V): HA 3.887 3.887 4.093 -0.206 RESID 142 (V): CA 65.948 65.948 63.528 2.420 RESID 142 (V): CB 30.264 30.264 31.204 -0.940 RESID 142 (V): H 8.455 8.455 7.632 0.823 RESID 143 (Y): N 123.307 123.307 121.920 1.387 RESID 143 (Y): HA 4.320 4.320 4.057 0.263 RESID 143 (Y): CA 61.934 61.934 61.331 0.603 RESID 143 (Y): CB 38.779 38.779 38.688 0.091 RESID 143 (Y): H 7.750 7.750 8.082 -0.332 RESID 144 (Q): N 118.560 118.560 116.977 1.583 RESID 144 (Q): HA 3.686 3.686 4.041 -0.355 RESID 144 (Q): CA 58.055 58.055 57.772 0.283 RESID 144 (Q): CB 27.859 27.859 28.495 -0.636 RESID 144 (Q): H 8.486 8.486 8.109 0.377 RESID 145 (H): N 114.312 114.312 117.335 -3.023 RESID 145 (H): HA 4.330 4.330 4.325 0.005 RESID 145 (H): CA 56.178 56.178 57.307 -1.129 RESID 145 (H): CB 27.751 27.751 30.484 -2.733 RESID 145 (H): H 7.350 7.350 7.552 -0.202 RESID 146 (G): N 106.537 106.537 104.920 1.617 RESID 146 (G): CA 45.715 45.715 44.601 1.114 RESID 146 (G): H 7.471 7.471 7.297 0.174 RESID 147 (L): N 123.302 123.302 122.366 0.936 RESID 147 (L): HA 4.496 4.496 4.144 0.352 RESID 147 (L): CA 54.259 54.259 55.756 -1.497 RESID 147 (L): CB 41.033 41.033 42.556 -1.523 RESID 147 (L): H 7.933 7.933 7.781 0.152 RESID 148 (T): HA 4.523 4.523 4.640 -0.117 RESID 148 (T): CA 61.027 61.027 61.166 -0.139 RESID 148 (T): CB 70.359 70.359 70.631 -0.272 RESID 149 (G): CA 47.016 47.016 45.835 1.181 RESID 149 (G): H 8.458 8.458 8.818 -0.360 RESID 150 (F): N 123.408 123.408 119.348 4.060 RESID 150 (F): HA 4.555 4.555 4.453 0.102 RESID 150 (F): CA 57.964 57.964 57.977 -0.013 RESID 150 (F): CB 42.911 42.911 39.970 2.941 RESID 150 (F): H 9.331 9.331 8.352 0.979 RESID 151 (L): N 123.032 123.032 119.665 3.367 RESID 151 (L): HA 3.859 3.859 3.756 0.103 RESID 151 (L): CA 58.454 58.454 58.120 0.334 RESID 151 (L): CB 40.948 40.948 40.449 0.499 RESID 151 (L): H 8.470 8.470 7.608 0.862 RESID 152 (G): N 108.386 108.386 105.899 2.487 RESID 152 (G): CA 46.676 46.676 46.992 -0.316 RESID 152 (G): H 8.577 8.577 8.408 0.169 RESID 153 (Q): N 122.055 122.055 121.077 0.978 RESID 153 (Q): HA 3.532 3.532 3.567 -0.035 RESID 153 (Q): CA 57.844 57.844 57.763 0.081 RESID 153 (Q): CB 26.442 26.442 27.239 -0.797 RESID 153 (Q): H 7.106 7.106 8.109 -1.003 RESID 154 (V): N 116.706 116.706 120.031 -3.325 RESID 154 (V): HA 2.428 2.428 2.919 -0.491 RESID 154 (V): CA 66.089 66.089 66.183 -0.094 RESID 154 (V): CB 31.463 31.463 31.128 0.335 RESID 154 (V): H 7.033 7.033 7.474 -0.441 RESID 155 (T): N 114.165 114.165 115.967 -1.802 RESID 155 (T): HA 3.317 3.317 3.377 -0.059 RESID 155 (T): CA 67.050 67.050 66.129 0.921 RESID 155 (T): CB 68.307 68.307 68.069 0.238 RESID 155 (T): H 7.860 7.860 7.698 0.162 RESID 156 (R): N 119.890 119.890 120.432 -0.542 RESID 156 (R): HA 3.769 3.769 4.001 -0.232 RESID 156 (R): CA 58.769 58.769 58.697 0.072 RESID 156 (R): CB 28.693 28.693 29.563 -0.870 RESID 156 (R): H 7.019 7.019 8.048 -1.029 RESID 157 (F): N 118.242 118.242 119.439 -1.197 RESID 157 (F): HA 4.426 4.426 4.253 0.173 RESID 157 (F): CA 56.928 56.928 59.643 -2.715 RESID 157 (F): CB 35.794 35.794 37.622 -1.828 RESID 157 (F): H 8.030 8.030 7.750 0.280 RESID 158 (V): N 118.961 118.961 118.921 0.040 RESID 158 (V): HA 3.425 3.425 3.957 -0.532 RESID 158 (V): CA 67.288 67.288 66.972 0.317 RESID 158 (V): CB 31.554 31.554 30.674 0.880 RESID 158 (V): H 7.607 7.607 8.042 -0.435 RESID 159 (V): N 119.773 119.773 120.254 -0.481 RESID 159 (V): HA 3.358 3.358 3.577 -0.219 RESID 159 (V): CA 67.570 67.570 66.933 0.637 RESID 159 (V): CB 32.355 32.355 31.164 1.191 RESID 159 (V): H 8.039 8.039 7.988 0.051 RESID 160 (D): N 118.382 118.382 121.174 -2.792 RESID 160 (D): HA 4.293 4.293 4.354 -0.061 RESID 160 (D): CA 57.567 57.567 58.114 -0.546 RESID 160 (D): CB 41.474 41.474 40.913 0.561 RESID 160 (D): H 8.752 8.752 8.211 0.541 RESID 161 (F): N 119.972 119.972 121.486 -1.514 RESID 161 (F): HA 4.175 4.175 3.886 0.289 RESID 161 (F): CA 62.688 62.688 61.416 1.272 RESID 161 (F): CB 39.789 39.789 39.144 0.645 RESID 161 (F): H 8.558 8.558 8.659 -0.101 RESID 162 (M): N 116.261 116.261 119.259 -2.998 RESID 162 (M): HA 3.702 3.702 3.875 -0.173 RESID 162 (M): CA 59.342 59.342 59.496 -0.154 RESID 162 (M): CB 32.081 32.081 32.705 -0.624 RESID 162 (M): H 8.597 8.597 8.629 -0.032 RESID 163 (L): N 119.069 119.069 117.532 1.537 RESID 163 (L): HA 3.952 3.952 4.029 -0.077 RESID 163 (L): CA 57.856 57.856 57.640 0.216 RESID 163 (L): CB 42.236 42.236 41.034 1.202 RESID 163 (L): H 8.291 8.291 7.969 0.322 RESID 164 (H): N 113.591 113.591 114.773 -1.182 RESID 164 (H): HA 4.430 4.430 4.327 0.103 RESID 164 (H): CA 57.289 57.289 57.969 -0.680 RESID 164 (H): CB 28.766 28.766 29.962 -1.196 RESID 164 (H): H 8.111 8.111 7.735 0.376 RESID 165 (H): N 115.730 115.730 117.534 -1.804 RESID 165 (H): HA 4.602 4.602 4.254 0.348 RESID 165 (H): CA 54.752 54.752 56.987 -2.235 RESID 165 (H): CB 26.766 26.766 30.340 -3.574 RESID 165 (H): H 7.789 7.789 8.120 -0.331 RESID 166 (C): N 109.533 109.533 119.877 -10.344 RESID 166 (C): HA 4.274 4.274 4.462 -0.188 RESID 166 (C): CA 61.452 61.452 59.473 1.979 RESID 166 (C): CB 25.215 25.215 25.935 -0.720 RESID 166 (C): H 7.761 7.761 8.633 -0.872 RESID 167 (I): N 119.980 119.980 122.851 -2.871 RESID 167 (I): HA 3.563 3.563 3.736 -0.173 RESID 167 (I): CA 62.212 62.212 63.141 -0.929 RESID 167 (I): CB 35.969 35.969 36.903 -0.934 RESID 167 (I): H 7.574 7.574 7.531 0.043 RESID 168 (A): N 121.737 121.737 122.745 -1.008 RESID 168 (A): HA 3.775 3.775 3.951 -0.176 RESID 168 (A): CA 55.082 55.082 55.616 -0.534 RESID 168 (A): CB 16.505 16.505 18.137 -1.632 RESID 168 (A): H 7.935 7.935 7.609 0.326 RESID 169 (R): N 118.369 118.369 118.459 -0.090 RESID 169 (R): HA 3.550 3.550 3.979 -0.429 RESID 169 (R): CA 59.581 59.581 59.459 0.122 RESID 169 (R): CB 29.380 29.380 29.668 -0.288 RESID 169 (R): H 7.936 7.936 8.535 -0.599 RESID 170 (W): N 121.173 121.173 120.926 0.247 RESID 170 (W): HA 3.763 3.763 4.190 -0.427 RESID 170 (W): CA 62.080 62.080 60.883 1.197 RESID 170 (W): CB 29.423 29.423 29.252 0.171 RESID 170 (W): H 7.259 7.259 7.385 -0.126 RESID 171 (I): N 117.994 117.994 118.596 -0.602 RESID 171 (I): HA 2.864 2.864 3.009 -0.145 RESID 171 (I): CA 65.347 65.347 64.820 0.527 RESID 171 (I): CB 37.781 37.781 37.484 0.296 RESID 171 (I): H 8.074 8.074 8.270 -0.196 RESID 172 (A): N 123.588 123.588 120.929 2.659 RESID 172 (A): HA 3.506 3.506 3.888 -0.382 RESID 172 (A): CA 55.685 55.685 54.926 0.759 RESID 172 (A): CB 17.050 17.050 18.325 -1.275 RESID 172 (A): H 8.511 8.511 7.878 0.633 RESID 173 (Q): N 117.382 117.382 115.832 1.550 RESID 173 (Q): HA 3.854 3.854 3.968 -0.114 RESID 173 (Q): CA 57.904 57.904 57.533 0.371 RESID 173 (Q): CB 28.141 28.141 28.733 -0.592 RESID 173 (Q): H 7.898 7.898 7.567 0.331 RESID 174 (R): N 116.800 116.800 116.140 0.660 RESID 174 (R): HA 4.097 4.097 4.058 0.039 RESID 174 (R): CA 55.395 55.395 55.634 -0.239 RESID 174 (R): CB 29.652 29.652 30.033 -0.381 RESID 174 (R): H 6.984 6.984 7.430 -0.446 RESID 175 (G): N 104.194 104.194 105.681 -1.487 RESID 175 (G): CA 44.340 44.340 44.623 -0.283 RESID 175 (G): H 7.418 7.418 7.132 0.286 RESID 176 (G): N 107.629 107.629 107.520 0.109 RESID 176 (G): CA 43.501 43.501 44.759 -1.258 RESID 176 (G): H 8.072 8.072 7.580 0.492 RESID 177 (W): N 117.887 117.887 121.155 -3.268 RESID 177 (W): HA 4.476 4.476 4.722 -0.246 RESID 177 (W): CA 61.083 61.083 59.983 1.100 RESID 177 (W): CB 30.927 30.927 29.480 1.447 RESID 177 (W): H 8.218 8.218 8.853 -0.635 RESID 178 (V): N 112.929 112.929 116.914 -3.985 RESID 178 (V): HA 3.688 3.688 3.956 -0.268 RESID 178 (V): CA 64.680 64.680 63.692 0.988 RESID 178 (V): CB 31.057 31.057 30.623 0.434 RESID 178 (V): H 8.284 8.284 7.845 0.439 RESID 179 (A): N 125.101 125.101 120.588 4.513 RESID 179 (A): HA 4.009 4.009 4.562 -0.553 RESID 179 (A): CA 54.344 54.344 52.832 1.512 RESID 179 (A): CB 18.555 18.555 19.811 -1.256 RESID 179 (A): H 7.670 7.670 7.831 -0.161 RESID 180 (A): N 119.081 119.081 122.255 -3.174 RESID 180 (A): HA 3.293 3.293 3.621 -0.328 RESID 180 (A): CA 52.783 52.783 53.749 -0.966 RESID 180 (A): CB 18.113 18.113 18.128 -0.015 RESID 180 (A): H 8.058 8.058 7.395 0.663 RESID 181 (L): N 114.169 114.169 114.954 -0.785 RESID 181 (L): HA 3.911 3.911 4.060 -0.149 RESID 181 (L): CA 56.128 56.128 56.802 -0.674 RESID 181 (L): CB 40.955 40.955 41.437 -0.482 RESID 181 (L): H 7.342 7.342 8.026 -0.684 RESID 182 (N): N 115.061 115.061 116.049 -0.988 RESID 182 (N): HA 4.743 4.743 4.712 0.031 RESID 182 (N): CA 52.508 52.508 52.989 -0.481 RESID 182 (N): CB 39.091 39.091 38.161 0.930 RESID 182 (N): H 7.289 7.289 7.530 -0.241 RESID 183 (L): N 119.889 119.889 119.463 0.426 RESID 183 (L): HA 4.125 4.125 4.510 -0.385 RESID 183 (L): CA 55.201 55.201 54.263 0.938 RESID 183 (L): CB 42.174 42.174 43.414 -1.240 RESID 183 (L): H 7.148 7.148 7.494 -0.346 RESID 184 (G): N 107.883 107.883 111.670 -3.787 RESID 184 (G): CA 45.256 45.256 46.764 -1.508 RESID 184 (G): H 8.486 8.486 8.486 0.000 RESID 185 (N): N 118.093 118.093 123.588 -5.495 RESID 185 (N): HA 4.755 4.755 4.939 -0.184 RESID 185 (N): CA 52.812 52.812 51.941 0.871 RESID 185 (N): CB 39.297 39.297 39.105 0.192 RESID 185 (N): H 8.074 8.074 8.442 -0.368 N HA C CA CB H RESID 20 (P): ----- -0.205 ----- 0.838 -0.160 ----- RESID 21 (S): 0.805 0.007 ----- -0.882 0.380 0.022 RESID 22 (A): 1.126 -0.198 ----- 0.553 -1.703 -0.147 RESID 23 (S): -0.832 -0.357 ----- 0.350 -1.400 -0.209 RESID 24 (E): 0.720 -0.386 ----- -0.594 0.349 -0.384 RESID 25 (E): 1.250 -0.208 ----- 0.394 0.088 -0.269 RESID 26 (Q): 2.185 -0.525 ----- -0.161 0.216 0.061 RESID 27 (V): -2.422 0.087 ----- -0.146 0.391 -0.451 RESID 28 (A): 0.343 0.013 ----- 0.569 0.030 0.095 RESID 29 (Q): 0.580 -0.012 ----- 0.323 0.173 0.137 RESID 30 (D): 0.928 0.146 ----- -0.068 1.631 0.486 RESID 31 (T): -2.038 0.212 ----- -0.125 -0.495 -0.048 RESID 32 (E): 0.175 -0.297 ----- 1.458 0.161 -0.389 RESID 33 (E): -2.184 -0.121 ----- -0.385 0.157 -0.505 RESID 34 (V): 0.611 -0.526 ----- 0.767 1.025 -0.331 RESID 35 (F): -3.664 0.143 ----- -0.529 0.007 0.531 RESID 36 (R): -1.534 -0.273 ----- 0.446 -0.095 -0.128 RESID 37 (S): -3.112 -0.184 ----- -0.199 0.424 -0.416 RESID 38 (Y): -2.688 -0.366 ----- 0.560 0.654 0.647 RESID 39 (V): -2.522 0.175 ----- 0.449 0.016 0.572 RESID 40 (F): -1.648 -0.086 ----- 1.458 0.869 -0.350 RESID 41 (Y): -1.413 0.059 ----- 2.818 -0.384 0.250 RESID 42 (R): 2.450 -0.235 ----- -1.169 -3.038 0.904 RESID 43 (H): 0.812 -0.123 ----- 2.178 -1.344 0.043 RESID 44 (Q): -2.193 -0.422 ----- -0.710 0.858 -0.231 RESID 45 (Q): 2.288 -0.219 ----- -0.056 -0.414 0.295 RESID 46 (E): -1.060 -0.068 ----- -0.350 -0.368 0.270 RESID 47 (Q): 1.095 -0.346 ----- -0.281 0.522 -0.733 RESID 48 (E): -1.299 -0.064 ----- -0.676 -0.846 -0.046 RESID 49 (A): 1.069 -0.173 ----- 0.156 -0.946 0.024 RESID 50 (E): 2.479 -0.331 ----- 1.336 -2.169 -0.074 RESID 51 (G): 1.724 ----- ----- -0.579 ----- -0.493 RESID 52 (V): 2.270 0.138 ----- -1.577 1.022 0.048 RESID 53 (A): -2.925 -0.081 ----- 0.140 0.391 -0.174 RESID 54 (A): 0.072 0.009 ----- -1.436 -0.210 -0.310 RESID 55 (P): ----- -0.065 ----- 0.564 -0.880 ----- RESID 56 (A): 0.824 0.038 ----- ----- 0.575 0.141 RESID 57 (D): -2.808 -0.249 ----- -0.495 -0.639 -0.136 RESID 58 (P): ----- -0.389 ----- 0.608 -0.036 ----- RESID 59 (E): ----- 0.254 ----- -1.378 -0.922 ----- RESID 60 (M): ----- -0.285 ----- -1.165 -0.355 -1.549 RESID 61 (V): -3.427 0.183 ----- -1.344 0.823 -1.223 RESID 62 (T): 1.020 0.451 ----- -3.676 1.370 -0.123 RESID 63 (L): 6.720 -0.649 ----- 0.931 -1.081 -0.425 RESID 64 (P): ----- -0.137 ----- -0.375 0.233 ----- RESID 65 (L): -0.909 -0.187 ----- -0.506 -0.447 -0.137 RESID 66 (Q): 0.138 -0.543 ----- 0.027 -0.594 0.001 RESID 67 (P): ----- -0.332 ----- 0.487 0.189 ----- RESID 68 (S): -2.753 -0.362 ----- -0.494 -0.302 -0.167 RESID 69 (S): 2.412 -0.345 ----- 0.464 -1.056 0.131 RESID 70 (T): 3.222 -0.508 ----- 1.174 -0.926 0.136 RESID 71 (M): -2.635 0.336 ----- -3.281 -0.059 0.160 RESID 72 (G): 3.393 ----- ----- -0.388 ----- 0.110 RESID 73 (Q): 0.536 -0.348 ----- -0.053 0.104 0.327 RESID 74 (V): -1.018 -0.287 ----- 1.073 0.182 0.069 RESID 75 (G): -1.089 ----- ----- 1.220 ----- 0.200 RESID 76 (R): -2.071 -0.722 ----- 0.023 -0.149 0.221 RESID 77 (Q): -0.789 -0.138 ----- -0.386 -0.682 0.245 RESID 78 (L): -3.427 0.125 ----- -0.754 -0.659 0.043 RESID 79 (A): 0.467 -0.078 ----- -0.072 -0.108 -0.201 RESID 80 (I): -0.397 -0.136 ----- -0.809 -0.027 0.167 RESID 81 (I): ----- 0.031 ----- -0.589 0.225 -0.285 RESID 82 (G): ----- ----- ----- 0.789 ----- -0.479 RESID 83 (D): -3.470 -0.102 ----- -0.020 0.781 -0.315 RESID 84 (D): -2.595 -0.248 ----- 0.075 0.368 0.335 RESID 85 (I): 1.124 -0.074 ----- -0.866 0.388 -0.372 RESID 86 (N): -0.378 -0.079 ----- 0.286 -0.734 0.255 RESID 87 (R): -0.155 -0.145 ----- 0.590 0.524 0.275 RESID 88 (R): -2.070 -0.094 ----- -1.015 -0.292 -0.619 RESID 89 (Y): 0.385 0.130 ----- 1.774 2.372 -0.499 RESID 90 (D): ----- 0.159 ----- 1.194 0.156 0.830 RESID 91 (S): -0.256 0.106 ----- -1.204 -1.288 0.453 RESID 92 (E): 2.321 -0.016 ----- -0.158 0.447 -0.792 RESID 93 (F): ----- -0.292 ----- 0.945 -1.382 -0.097 RESID 94 (Q): -1.806 -0.083 ----- 0.518 -0.448 -0.085 RESID 95 (T): -0.354 -0.083 ----- -0.533 -0.328 -0.699 RESID 96 (M): 3.297 0.184 ----- 2.138 1.131 0.405 RESID 97 (L): -2.137 -0.139 ----- -0.094 0.487 0.424 RESID 98 (Q): 0.367 -0.004 ----- 0.175 -1.134 -0.099 RESID 99 (H): -0.439 0.089 ----- -0.443 -1.328 -0.184 RESID 100 (L): 0.816 -0.154 ----- -0.081 0.081 0.406 RESID 101 (Q): -5.578 -0.122 ----- -0.174 0.685 0.039 RESID 102 (P): ----- 0.300 ----- -0.704 -0.811 ----- RESID 103 (T): 7.242 -0.083 ----- -1.100 1.251 1.311 RESID 104 (A): -1.070 -0.932 ----- 0.064 -0.544 0.227 RESID 105 (E): -2.029 -0.163 ----- -0.201 0.203 -0.651 RESID 106 (N): -3.040 0.474 ----- -0.482 0.247 -0.634 RESID 107 (A): -2.231 -0.400 ----- 1.468 -0.644 -0.108 RESID 108 (Y): 0.939 -1.122 ----- 0.372 0.269 0.402 RESID 109 (E): 2.034 -0.086 ----- 0.607 0.363 0.546 RESID 110 (Y): 0.545 -0.108 ----- -0.228 -2.059 0.665 RESID 111 (F): -2.064 -0.330 ----- 0.861 0.153 0.254 RESID 112 (T): 1.943 0.287 ----- 1.063 -0.146 -0.080 RESID 113 (K): 2.181 -0.257 ----- 1.430 1.120 1.163 RESID 114 (I): 0.912 -0.520 ----- 2.328 1.202 0.239 RESID 115 (A): -1.852 -0.619 ----- -0.316 -1.116 0.212 RESID 116 (T): -3.190 -0.560 ----- 1.509 -0.190 0.143 RESID 117 (S): -0.122 -0.240 ----- 0.523 -0.306 -0.800 RESID 118 (L): 0.441 -0.264 ----- 0.290 -0.584 0.075 RESID 119 (F): -2.080 -0.055 ----- 1.538 1.110 -1.439 RESID 120 (E): 3.403 -0.235 ----- 1.386 -0.688 -0.145 RESID 121 (S): -6.621 0.042 ----- -2.385 -0.855 -0.573 RESID 122 (G): 3.115 ----- ----- -0.264 ----- -0.625 RESID 123 (I): -1.258 -0.427 ----- 1.058 1.587 -0.264 RESID 124 (N): -4.427 -0.655 ----- -0.539 -2.286 -1.451 RESID 125 (W): -3.617 -0.038 ----- 0.157 0.741 -0.238 RESID 126 (G): 1.645 ----- ----- 1.042 ----- 0.248 RESID 127 (R): -2.336 -0.243 ----- 0.605 1.306 1.252 RESID 128 (V): 0.047 -0.324 ----- 1.447 -0.361 -0.267 RESID 129 (V): 2.428 -0.215 ----- 1.374 0.507 0.146 RESID 130 (A): -0.819 -0.055 ----- -0.012 -1.004 0.480 RESID 131 (L): 0.028 -0.550 ----- -0.052 -1.572 0.126 RESID 132 (L): 1.594 -0.336 ----- 0.773 -1.998 0.304 RESID 133 (G): -1.114 ----- ----- 0.652 ----- 0.369 RESID 134 (F): 2.065 0.017 ----- 1.409 0.210 0.072 RESID 135 (G): -3.257 ----- ----- 0.576 ----- 0.884 RESID 136 (Y): -1.574 -0.243 ----- -0.043 -0.340 0.762 RESID 137 (R): -2.878 -0.521 ----- -1.216 -1.170 0.748 RESID 138 (L): 1.867 -0.345 ----- 0.084 -0.509 0.568 RESID 139 (A): -1.370 -0.424 ----- -0.098 -0.352 0.261 RESID 140 (L): -0.354 -0.265 ----- 0.006 1.130 -0.208 RESID 141 (H): -0.991 -0.209 ----- 0.818 1.084 -0.032 RESID 142 (V): -0.854 -0.206 ----- 2.420 -0.940 0.823 RESID 143 (Y): 1.387 0.263 ----- 0.603 0.091 -0.332 RESID 144 (Q): 1.583 -0.355 ----- 0.283 -0.636 0.377 RESID 145 (H): -3.023 0.005 ----- -1.129 -2.733 -0.202 RESID 146 (G): 1.617 ----- ----- 1.114 ----- 0.174 RESID 147 (L): 0.936 0.352 ----- -1.497 -1.523 0.152 RESID 148 (T): ----- -0.117 ----- -0.139 -0.272 ----- RESID 149 (G): ----- ----- ----- 1.181 ----- -0.360 RESID 150 (F): 4.060 0.102 ----- -0.013 2.941 0.979 RESID 151 (L): 3.367 0.103 ----- 0.334 0.499 0.862 RESID 152 (G): 2.487 ----- ----- -0.316 ----- 0.169 RESID 153 (Q): 0.978 -0.035 ----- 0.081 -0.797 -1.003 RESID 154 (V): -3.325 -0.491 ----- -0.094 0.335 -0.441 RESID 155 (T): -1.802 -0.059 ----- 0.921 0.238 0.162 RESID 156 (R): -0.542 -0.232 ----- 0.072 -0.870 -1.029 RESID 157 (F): -1.197 0.173 ----- -2.715 -1.828 0.280 RESID 158 (V): 0.040 -0.532 ----- 0.317 0.880 -0.435 RESID 159 (V): -0.481 -0.219 ----- 0.637 1.191 0.051 RESID 160 (D): -2.792 -0.061 ----- -0.546 0.561 0.541 RESID 161 (F): -1.514 0.289 ----- 1.272 0.645 -0.101 RESID 162 (M): -2.998 -0.173 ----- -0.154 -0.624 -0.032 RESID 163 (L): 1.537 -0.077 ----- 0.216 1.202 0.322 RESID 164 (H): -1.182 0.103 ----- -0.680 -1.196 0.376 RESID 165 (H): -1.804 0.348 ----- -2.235 -3.574 -0.331 RESID 166 (C): -10.344 -0.188 ----- 1.979 -0.720 -0.872 RESID 167 (I): -2.871 -0.173 ----- -0.929 -0.934 0.043 RESID 168 (A): -1.008 -0.176 ----- -0.534 -1.632 0.326 RESID 169 (R): -0.090 -0.429 ----- 0.122 -0.288 -0.599 RESID 170 (W): 0.247 -0.427 ----- 1.197 0.171 -0.126 RESID 171 (I): -0.602 -0.145 ----- 0.527 0.296 -0.196 RESID 172 (A): 2.659 -0.382 ----- 0.759 -1.275 0.633 RESID 173 (Q): 1.550 -0.114 ----- 0.371 -0.592 0.331 RESID 174 (R): 0.660 0.039 ----- -0.239 -0.381 -0.446 RESID 175 (G): -1.487 ----- ----- -0.283 ----- 0.286 RESID 176 (G): 0.109 ----- ----- -1.258 ----- 0.492 RESID 177 (W): -3.268 -0.246 ----- 1.100 1.447 -0.635 RESID 178 (V): -3.985 -0.268 ----- 0.988 0.434 0.439 RESID 179 (A): 4.513 -0.553 ----- 1.512 -1.256 -0.161 RESID 180 (A): -3.174 -0.328 ----- -0.966 -0.015 0.663 RESID 181 (L): -0.785 -0.149 ----- -0.674 -0.482 -0.684 RESID 182 (N): -0.988 0.031 ----- -0.481 0.930 -0.241 RESID 183 (L): 0.426 -0.385 ----- 0.938 -1.240 -0.346 RESID 184 (G): -3.787 ----- ----- -1.508 ----- 0.000 RESID 185 (N): -5.495 -0.184 ----- 0.871 0.192 -0.368 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 153 Average Difference: 0.454 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 181 Average Difference: 0.112 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 166 Average Difference: -0.110 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 153 Average Difference: 0.169 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 159 Average Difference: 0.005 +/- 0.495 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.027 -0.193 RESID 19 (L): HA 4.523 4.523 4.816 -0.293 RESID 19 (L): CA 52.690 52.690 53.639 -0.949 RESID 19 (L): CB 41.808 41.808 41.104 0.704 RESID 19 (L): H 8.080 8.080 7.806 0.274 RESID 20 (P): HA 4.353 4.353 4.494 -0.141 RESID 20 (P): CA 62.826 62.826 62.441 0.385 RESID 20 (P): CB 31.969 31.969 32.268 -0.299 RESID 21 (S): N 116.268 116.268 114.234 2.034 RESID 21 (S): HA 4.249 4.249 4.084 0.165 RESID 21 (S): CA 58.338 58.338 58.651 -0.313 RESID 21 (S): CB 63.856 63.856 63.464 0.392 RESID 21 (S): H 8.246 8.246 8.350 -0.104 RESID 22 (A): N 125.246 125.246 124.520 0.726 RESID 22 (A): HA 4.405 4.405 4.550 -0.145 RESID 22 (A): CA 52.086 52.086 51.539 0.547 RESID 22 (A): CB 19.582 19.582 21.194 -1.612 RESID 22 (A): H 8.192 8.192 8.381 -0.189 RESID 23 (S): N 114.236 114.236 114.522 -0.286 RESID 23 (S): HA 4.469 4.469 4.802 -0.333 RESID 23 (S): CA 57.386 57.386 56.693 0.693 RESID 23 (S): CB 64.582 64.582 65.735 -1.153 RESID 23 (S): H 8.081 8.081 8.380 -0.299 RESID 24 (E): N 124.005 124.005 124.249 -0.244 RESID 24 (E): HA 3.534 3.534 3.865 -0.331 RESID 24 (E): CA 59.772 59.772 60.886 -1.114 RESID 24 (E): CB 29.798 29.798 29.521 0.277 RESID 24 (E): H 8.702 8.702 8.978 -0.276 RESID 25 (E): N 118.390 118.390 117.253 1.137 RESID 25 (E): HA 3.796 3.796 3.965 -0.169 RESID 25 (E): CA 59.939 59.939 59.287 0.652 RESID 25 (E): CB 29.217 29.217 28.492 0.724 RESID 25 (E): H 8.559 8.559 8.802 -0.243 RESID 26 (Q): N 120.776 120.776 120.257 0.519 RESID 26 (Q): HA 3.916 3.916 4.435 -0.519 RESID 26 (Q): CA 58.343 58.343 58.157 0.186 RESID 26 (Q): CB 28.119 28.119 28.806 -0.687 RESID 26 (Q): H 7.764 7.764 7.573 0.191 RESID 27 (V): N 118.723 118.723 121.677 -2.954 RESID 27 (V): HA 3.933 3.933 3.858 0.075 RESID 27 (V): CA 66.285 66.285 65.665 0.620 RESID 27 (V): CB 31.596 31.596 30.948 0.648 RESID 27 (V): H 8.062 8.062 8.277 -0.215 RESID 28 (A): N 122.902 122.902 122.707 0.195 RESID 28 (A): HA 4.026 4.026 3.915 0.111 RESID 28 (A): CA 56.178 56.178 55.784 0.394 RESID 28 (A): CB 18.463 18.463 18.191 0.272 RESID 28 (A): H 8.412 8.412 8.208 0.204 RESID 29 (Q): N 117.996 117.996 117.228 0.768 RESID 29 (Q): HA 4.084 4.084 3.914 0.170 RESID 29 (Q): CA 59.063 59.063 58.692 0.371 RESID 29 (Q): CB 28.452 28.452 28.273 0.179 RESID 29 (Q): H 7.900 7.900 7.732 0.168 RESID 30 (D): N 121.907 121.907 120.551 1.356 RESID 30 (D): HA 4.521 4.521 4.378 0.143 RESID 30 (D): CA 57.038 57.038 56.976 0.062 RESID 30 (D): CB 41.939 41.939 40.240 1.698 RESID 30 (D): H 8.888 8.888 8.211 0.677 RESID 31 (T): N 114.861 114.861 116.513 -1.652 RESID 31 (T): HA 3.493 3.493 3.188 0.305 RESID 31 (T): CA 66.946 66.946 66.534 0.412 RESID 31 (T): CB 68.523 68.523 68.797 -0.274 RESID 31 (T): H 8.069 8.069 8.051 0.018 RESID 32 (E): N 120.848 120.848 121.063 -0.215 RESID 32 (E): HA 3.597 3.597 3.771 -0.174 RESID 32 (E): CA 60.899 60.899 59.497 1.402 RESID 32 (E): CB 28.963 28.963 28.610 0.353 RESID 32 (E): H 7.578 7.578 7.959 -0.381 RESID 33 (E): N 117.741 117.741 119.909 -2.168 RESID 33 (E): HA 3.938 3.938 3.956 -0.018 RESID 33 (E): CA 58.768 58.768 59.409 -0.641 RESID 33 (E): CB 29.708 29.708 29.676 0.032 RESID 33 (E): H 7.446 7.446 7.791 -0.345 RESID 34 (V): N 120.239 120.239 119.616 0.623 RESID 34 (V): HA 3.108 3.108 3.663 -0.555 RESID 34 (V): CA 66.979 66.979 65.121 1.858 RESID 34 (V): CB 31.884 31.884 30.745 1.139 RESID 34 (V): H 7.792 7.792 7.683 0.109 RESID 35 (F): N 117.559 117.559 121.066 -3.507 RESID 35 (F): HA 4.209 4.209 4.079 0.130 RESID 35 (F): CA 61.592 61.592 62.090 -0.498 RESID 35 (F): CB 39.066 39.066 38.994 0.072 RESID 35 (F): H 8.895 8.895 8.348 0.547 RESID 36 (R): N 116.705 116.705 118.713 -2.008 RESID 36 (R): HA 3.555 3.555 4.061 -0.506 RESID 36 (R): CA 59.906 59.906 60.282 -0.376 RESID 36 (R): CB 29.654 29.654 30.089 -0.435 RESID 36 (R): H 8.182 8.182 8.270 -0.088 RESID 37 (S): N 112.628 112.628 115.176 -2.548 RESID 37 (S): HA 4.122 4.122 4.348 -0.226 RESID 37 (S): CA 61.258 61.258 61.772 -0.514 RESID 37 (S): CB 63.089 63.089 62.986 0.103 RESID 37 (S): H 7.845 7.845 8.153 -0.308 RESID 38 (Y): N 122.458 122.458 124.062 -1.604 RESID 38 (Y): HA 3.927 3.927 4.155 -0.228 RESID 38 (Y): CA 62.006 62.006 62.010 -0.004 RESID 38 (Y): CB 38.892 38.892 38.410 0.482 RESID 38 (Y): H 8.793 8.793 8.128 0.665 RESID 39 (V): N 115.951 115.951 117.022 -1.071 RESID 39 (V): HA 3.209 3.209 3.244 -0.035 RESID 39 (V): CA 65.982 65.982 65.563 0.419 RESID 39 (V): CB 30.884 30.884 30.790 0.094 RESID 39 (V): H 8.348 8.348 8.228 0.120 RESID 40 (F): N 119.608 119.608 121.473 -1.865 RESID 40 (F): HA 3.915 3.915 4.109 -0.194 RESID 40 (F): CA 61.651 61.651 60.775 0.876 RESID 40 (F): CB 39.411 39.411 39.157 0.254 RESID 40 (F): H 7.596 7.596 8.061 -0.465 RESID 41 (Y): N 117.686 117.686 119.473 -1.787 RESID 41 (Y): HA 3.818 3.818 3.767 0.051 RESID 41 (Y): CA 63.446 63.446 60.675 2.772 RESID 41 (Y): CB 37.528 37.528 37.875 -0.347 RESID 41 (Y): H 8.578 8.578 8.196 0.382 RESID 42 (R): N 121.382 121.382 119.169 2.213 RESID 42 (R): HA 3.581 3.581 3.723 -0.142 RESID 42 (R): CA 57.999 57.999 59.755 -1.756 RESID 42 (R): CB 26.992 26.992 30.056 -3.064 RESID 42 (R): H 8.784 8.784 8.032 0.752 RESID 43 (H): N 118.684 118.684 117.412 1.272 RESID 43 (H): HA 4.291 4.291 4.298 -0.007 RESID 43 (H): CA 60.041 60.041 59.053 0.988 RESID 43 (H): CB 27.938 27.938 29.427 -1.489 RESID 43 (H): H 8.268 8.268 8.081 0.187 RESID 44 (Q): N 117.841 117.841 119.751 -1.910 RESID 44 (Q): HA 3.638 3.638 3.848 -0.210 RESID 44 (Q): CA 58.681 58.681 58.952 -0.271 RESID 44 (Q): CB 28.977 28.977 28.164 0.813 RESID 44 (Q): H 7.722 7.722 7.868 -0.146 RESID 45 (Q): N 117.756 117.756 118.242 -0.486 RESID 45 (Q): HA 3.932 3.932 4.005 -0.073 RESID 45 (Q): CA 57.923 57.923 58.250 -0.327 RESID 45 (Q): CB 28.039 28.039 28.474 -0.435 RESID 45 (Q): H 7.808 7.808 7.803 0.005 RESID 46 (E): N 119.876 119.876 118.709 1.167 RESID 46 (E): HA 3.951 3.951 3.927 0.024 RESID 46 (E): CA 58.956 58.956 59.601 -0.645 RESID 46 (E): CB 29.166 29.166 29.115 0.051 RESID 46 (E): H 7.781 7.781 7.768 0.013 RESID 47 (Q): N 118.282 118.282 116.791 1.491 RESID 47 (Q): HA 3.800 3.800 4.110 -0.310 RESID 47 (Q): CA 57.892 57.892 57.797 0.095 RESID 47 (Q): CB 28.662 28.662 28.689 -0.027 RESID 47 (Q): H 7.775 7.775 7.501 0.274 RESID 48 (E): N 118.519 118.519 117.967 0.552 RESID 48 (E): HA 4.009 4.009 4.135 -0.126 RESID 48 (E): CA 57.586 57.586 58.054 -0.468 RESID 48 (E): CB 28.922 28.922 29.917 -0.995 RESID 48 (E): H 7.721 7.721 7.722 -0.001 RESID 49 (A): N 121.657 121.657 122.111 -0.454 RESID 49 (A): HA 4.140 4.140 4.114 0.026 RESID 49 (A): CA 53.389 53.389 54.034 -0.645 RESID 49 (A): CB 19.111 19.111 19.152 -0.041 RESID 49 (A): H 7.675 7.675 7.627 0.048 RESID 50 (E): N 116.803 116.803 115.151 1.652 RESID 50 (E): HA 4.182 4.182 4.500 -0.318 RESID 50 (E): CA 56.420 56.420 55.083 1.337 RESID 50 (E): CB 29.798 29.798 32.175 -2.377 RESID 50 (E): H 8.106 8.106 7.882 0.224 RESID 51 (G): N 109.812 109.812 106.637 3.175 RESID 51 (G): CA 45.739 45.739 45.322 0.416 RESID 51 (G): H 8.060 8.060 8.473 -0.413 RESID 52 (V): N 118.668 118.668 118.155 0.513 RESID 52 (V): HA 4.001 4.001 4.452 -0.451 RESID 52 (V): CA 62.175 62.175 61.017 1.158 RESID 52 (V): CB 32.294 32.294 33.010 -0.716 RESID 52 (V): H 7.718 7.718 7.551 0.167 RESID 53 (A): N 125.624 125.624 125.578 0.046 RESID 53 (A): HA 4.220 4.220 4.062 0.158 RESID 53 (A): CA 51.869 51.869 52.578 -0.709 RESID 53 (A): CB 19.065 19.065 17.556 1.509 RESID 53 (A): H 8.073 8.073 8.571 -0.498 RESID 54 (A): N 123.638 123.638 122.250 1.388 RESID 54 (A): HA 4.472 4.472 4.579 -0.107 RESID 54 (A): CA 49.869 49.869 50.121 -0.252 RESID 54 (A): CB 18.488 18.488 19.681 -1.193 RESID 54 (A): H 7.718 7.718 7.895 -0.177 RESID 55 (P): HA 4.292 4.292 4.517 -0.225 RESID 55 (P): CA 62.966 62.966 62.885 0.081 RESID 55 (P): CB 31.754 31.754 32.483 -0.729 RESID 56 (A): N 124.218 124.218 125.212 -0.994 RESID 56 (A): HA 4.220 4.220 4.511 -0.291 RESID 56 (A): CB 19.119 19.119 17.918 1.201 RESID 56 (A): H 8.259 8.259 8.559 -0.300 RESID 57 (D): N 120.884 120.884 121.959 -1.075 RESID 57 (D): HA 4.572 4.572 4.693 -0.121 RESID 57 (D): CA 52.742 52.742 53.431 -0.689 RESID 57 (D): CB 41.642 41.642 40.671 0.971 RESID 57 (D): H 7.829 7.829 7.751 0.078 RESID 58 (P): HA 4.052 4.052 4.399 -0.347 RESID 58 (P): CA 64.128 64.128 64.113 0.015 RESID 58 (P): CB 31.989 31.989 32.445 -0.456 RESID 59 (E): HA 4.549 4.549 4.414 0.135 RESID 59 (E): CA 54.266 54.266 56.491 -2.225 RESID 59 (E): CB 29.285 29.285 30.000 -0.715 RESID 60 (M): HA 3.846 3.846 4.459 -0.613 RESID 60 (M): CA 57.219 57.219 57.681 -0.462 RESID 60 (M): CB 31.894 31.894 32.865 -0.971 RESID 60 (M): H 7.070 7.070 8.243 -1.173 RESID 61 (V): N 113.014 113.014 116.905 -3.891 RESID 61 (V): HA 4.051 4.051 4.128 -0.077 RESID 61 (V): CA 62.799 62.799 62.821 -0.022 RESID 61 (V): CB 31.993 31.993 32.048 -0.055 RESID 61 (V): H 6.833 6.833 7.940 -1.107 RESID 62 (T): N 110.188 110.188 111.615 -1.427 RESID 62 (T): HA 4.230 4.230 3.894 0.336 RESID 62 (T): CA 60.947 60.947 62.276 -1.329 RESID 62 (T): CB 69.192 69.192 68.754 0.438 RESID 62 (T): H 7.101 7.101 7.583 -0.482 RESID 63 (L): N 125.158 125.158 121.711 3.447 RESID 63 (L): HA 4.205 4.205 4.692 -0.487 RESID 63 (L): CA 52.688 52.688 51.465 1.223 RESID 63 (L): CB 42.252 42.252 44.609 -2.357 RESID 63 (L): H 7.079 7.079 7.850 -0.771 RESID 64 (P): HA 4.282 4.282 4.411 -0.129 RESID 64 (P): CA 62.613 62.613 62.698 -0.085 RESID 64 (P): CB 30.705 30.705 30.475 0.230 RESID 65 (L): N 122.384 122.384 123.106 -0.722 RESID 65 (L): HA 4.234 4.234 4.414 -0.180 RESID 65 (L): CA 54.499 54.499 55.565 -1.066 RESID 65 (L): CB 43.438 43.438 43.240 0.197 RESID 65 (L): H 7.653 7.653 7.709 -0.056 RESID 66 (Q): N 121.802 121.802 124.689 -2.887 RESID 66 (Q): HA 4.209 4.209 4.749 -0.540 RESID 66 (Q): CA 52.783 52.783 53.170 -0.387 RESID 66 (Q): CB 28.136 28.136 28.736 -0.600 RESID 66 (Q): H 8.634 8.634 8.614 0.020 RESID 67 (P): HA 4.139 4.139 4.483 -0.344 RESID 67 (P): CA 64.488 64.488 63.732 0.756 RESID 67 (P): CB 32.003 32.003 31.774 0.229 RESID 68 (S): N 111.024 111.024 113.096 -2.072 RESID 68 (S): HA 4.313 4.313 4.378 -0.065 RESID 68 (S): CA 57.991 57.991 59.104 -1.113 RESID 68 (S): CB 63.252 63.252 63.375 -0.123 RESID 68 (S): H 8.119 8.119 8.440 -0.321 RESID 69 (S): N 117.598 117.598 116.441 1.157 RESID 69 (S): HA 4.440 4.440 4.704 -0.264 RESID 69 (S): CA 57.518 57.518 57.161 0.357 RESID 69 (S): CB 64.587 64.587 65.041 -0.454 RESID 69 (S): H 7.723 7.723 7.496 0.227 RESID 70 (T): N 121.887 121.887 118.682 3.205 RESID 70 (T): HA 3.873 3.873 4.168 -0.295 RESID 70 (T): CA 66.723 66.723 65.572 1.151 RESID 70 (T): CB 68.385 68.385 68.737 -0.352 RESID 70 (T): H 8.827 8.827 8.612 0.215 RESID 71 (M): N 117.344 117.344 120.171 -2.827 RESID 71 (M): HA 4.469 4.469 4.104 0.365 RESID 71 (M): CA 56.260 56.260 59.903 -3.643 RESID 71 (M): CB 31.696 31.696 32.089 -0.393 RESID 71 (M): H 8.454 8.454 8.221 0.233 RESID 72 (G): N 108.884 108.884 102.549 6.335 RESID 72 (G): CA 46.884 46.884 46.113 0.771 RESID 72 (G): H 7.979 7.979 7.868 0.111 RESID 73 (Q): N 121.522 121.522 120.744 0.778 RESID 73 (Q): HA 3.857 3.857 4.227 -0.370 RESID 73 (Q): CA 58.220 58.220 57.477 0.743 RESID 73 (Q): CB 28.309 28.309 28.677 -0.368 RESID 73 (Q): H 7.859 7.859 7.701 0.158 RESID 74 (V): N 121.291 121.291 120.960 0.331 RESID 74 (V): HA 3.359 3.359 3.604 -0.245 RESID 74 (V): CA 67.150 67.150 66.971 0.179 RESID 74 (V): CB 31.249 31.249 31.688 -0.439 RESID 74 (V): H 8.155 8.155 7.731 0.424 RESID 75 (G): N 105.037 105.037 105.563 -0.526 RESID 75 (G): CA 48.385 48.385 47.204 1.181 RESID 75 (G): H 8.154 8.154 7.906 0.248 RESID 76 (R): N 119.292 119.292 120.403 -1.111 RESID 76 (R): HA 3.320 3.320 4.105 -0.785 RESID 76 (R): CA 59.540 59.540 59.842 -0.302 RESID 76 (R): CB 30.130 30.130 30.224 -0.094 RESID 76 (R): H 7.512 7.512 7.818 -0.306 RESID 77 (Q): N 118.008 118.008 118.989 -0.981 RESID 77 (Q): HA 3.951 3.951 4.156 -0.205 RESID 77 (Q): CA 58.337 58.337 58.384 -0.047 RESID 77 (Q): CB 27.512 27.512 27.642 -0.130 RESID 77 (Q): H 7.852 7.852 7.727 0.125 RESID 78 (L): N 116.018 116.018 119.648 -3.630 RESID 78 (L): HA 4.078 4.078 3.948 0.130 RESID 78 (L): CA 57.391 57.391 58.040 -0.649 RESID 78 (L): CB 40.999 40.999 41.433 -0.434 RESID 78 (L): H 8.412 8.412 8.323 0.089 RESID 79 (A): N 120.914 120.914 120.834 0.080 RESID 79 (A): HA 3.896 3.896 4.142 -0.246 RESID 79 (A): CA 54.789 54.789 54.965 -0.176 RESID 79 (A): CB 17.880 17.880 18.163 -0.283 RESID 79 (A): H 7.789 7.789 8.089 -0.300 RESID 80 (I): N 117.984 117.984 117.808 0.176 RESID 80 (I): HA 3.895 3.895 3.827 0.068 RESID 80 (I): CA 63.576 63.576 64.654 -1.078 RESID 80 (I): CB 38.607 38.607 38.507 0.100 RESID 80 (I): H 7.690 7.690 7.579 0.111 RESID 81 (I): HA 3.984 3.984 3.924 0.060 RESID 81 (I): CA 63.608 63.608 64.252 -0.644 RESID 81 (I): CB 37.587 37.587 37.270 0.317 RESID 81 (I): H 7.910 7.910 8.332 -0.422 RESID 82 (G): CA 45.566 45.566 44.486 1.080 RESID 82 (G): H 7.765 7.765 8.236 -0.471 RESID 83 (D): N 119.914 119.914 122.850 -2.936 RESID 83 (D): HA 4.332 4.332 4.376 -0.044 RESID 83 (D): CA 58.161 58.161 57.755 0.406 RESID 83 (D): CB 41.771 41.771 41.336 0.435 RESID 83 (D): H 7.400 7.400 7.840 -0.440 RESID 84 (D): N 116.566 116.566 119.709 -3.143 RESID 84 (D): HA 4.200 4.200 4.438 -0.238 RESID 84 (D): CA 57.270 57.270 57.300 -0.030 RESID 84 (D): CB 40.593 40.593 40.504 0.089 RESID 84 (D): H 8.523 8.523 8.335 0.188 RESID 85 (I): N 120.454 120.454 118.654 1.800 RESID 85 (I): HA 3.753 3.753 3.802 -0.049 RESID 85 (I): CA 63.782 63.782 64.634 -0.852 RESID 85 (I): CB 37.546 37.546 37.262 0.284 RESID 85 (I): H 7.707 7.707 8.082 -0.375 RESID 86 (N): N 118.583 118.583 119.112 -0.529 RESID 86 (N): HA 4.472 4.472 4.500 -0.028 RESID 86 (N): CA 56.087 56.087 56.513 -0.425 RESID 86 (N): CB 37.614 37.614 38.727 -1.113 RESID 86 (N): H 8.440 8.440 8.086 0.354 RESID 87 (R): N 117.819 117.819 117.588 0.231 RESID 87 (R): HA 4.043 4.043 4.008 0.035 RESID 87 (R): CA 59.035 59.035 58.719 0.315 RESID 87 (R): CB 29.845 29.845 29.910 -0.065 RESID 87 (R): H 8.214 8.214 7.862 0.352 RESID 88 (R): N 117.971 117.971 120.193 -2.222 RESID 88 (R): HA 3.965 3.965 4.039 -0.074 RESID 88 (R): CA 58.161 58.161 59.218 -1.057 RESID 88 (R): CB 30.376 30.376 30.640 -0.264 RESID 88 (R): H 7.438 7.438 8.207 -0.769 RESID 89 (Y): N 114.591 114.591 112.972 1.619 RESID 89 (Y): HA 4.753 4.753 4.742 0.011 RESID 89 (Y): CA 59.481 59.481 57.044 2.437 RESID 89 (Y): CB 39.610 39.610 37.369 2.241 RESID 89 (Y): H 7.635 7.635 8.211 -0.576 RESID 90 (D): HA 4.820 4.820 4.658 0.162 RESID 90 (D): CA 58.200 58.200 56.943 1.257 RESID 90 (D): CB 41.407 41.407 41.034 0.373 RESID 90 (D): H 8.282 8.282 7.587 0.695 RESID 91 (S): N 115.266 115.266 115.238 0.028 RESID 91 (S): HA 4.170 4.170 4.309 -0.139 RESID 91 (S): CA 61.780 61.780 61.807 -0.027 RESID 91 (S): CB 61.891 61.891 63.216 -1.325 RESID 91 (S): H 8.717 8.717 8.038 0.679 RESID 92 (E): N 122.093 122.093 120.367 1.726 RESID 92 (E): HA 4.056 4.056 4.146 -0.090 RESID 92 (E): CA 58.928 58.928 58.785 0.143 RESID 92 (E): CB 29.796 29.796 29.698 0.098 RESID 92 (E): H 8.025 8.025 8.470 -0.445 RESID 93 (F): HA 4.171 4.171 4.519 -0.348 RESID 93 (F): CA 60.704 60.704 58.851 1.853 RESID 93 (F): CB 38.780 38.780 39.968 -1.188 RESID 93 (F): H 7.801 7.801 7.633 0.168 RESID 94 (Q): N 118.578 118.578 119.462 -0.884 RESID 94 (Q): HA 3.847 3.847 3.855 -0.008 RESID 94 (Q): CA 59.981 59.981 58.763 1.218 RESID 94 (Q): CB 28.415 28.415 27.591 0.824 RESID 94 (Q): H 8.609 8.609 8.732 -0.123 RESID 95 (T): N 116.128 116.128 116.982 -0.854 RESID 95 (T): HA 3.811 3.811 3.875 -0.064 RESID 95 (T): CA 66.391 66.391 66.710 -0.319 RESID 95 (T): CB 68.361 68.361 68.528 -0.167 RESID 95 (T): H 7.826 7.826 7.658 0.168 RESID 96 (M): N 120.474 120.474 117.608 2.866 RESID 96 (M): HA 3.933 3.933 3.696 0.237 RESID 96 (M): CA 59.949 59.949 57.499 2.450 RESID 96 (M): CB 33.087 33.087 31.942 1.145 RESID 96 (M): H 7.728 7.728 7.401 0.327 RESID 97 (L): N 118.904 118.904 121.544 -2.640 RESID 97 (L): HA 3.604 3.604 3.718 -0.114 RESID 97 (L): CA 57.771 57.771 57.523 0.248 RESID 97 (L): CB 40.836 40.836 41.186 -0.350 RESID 97 (L): H 8.112 8.112 7.528 0.584 RESID 98 (Q): N 116.798 116.798 116.730 0.068 RESID 98 (Q): HA 4.003 4.003 4.193 -0.190 RESID 98 (Q): CA 58.337 58.337 57.759 0.578 RESID 98 (Q): CB 27.659 27.659 28.516 -0.857 RESID 98 (Q): H 7.754 7.754 7.962 -0.208 RESID 99 (H): N 115.943 115.943 116.091 -0.148 RESID 99 (H): HA 4.442 4.442 4.394 0.048 RESID 99 (H): CA 57.025 57.025 56.936 0.089 RESID 99 (H): CB 28.848 28.848 29.911 -1.063 RESID 99 (H): H 7.504 7.504 7.682 -0.178 RESID 100 (L): N 121.347 121.347 120.221 1.126 RESID 100 (L): HA 3.803 3.803 4.066 -0.263 RESID 100 (L): CA 56.801 56.801 56.067 0.734 RESID 100 (L): CB 42.563 42.563 42.894 -0.331 RESID 100 (L): H 8.013 8.013 7.413 0.600 RESID 101 (Q): N 110.029 110.029 114.914 -4.885 RESID 101 (Q): HA 4.003 4.003 4.133 -0.130 RESID 101 (Q): CA 55.685 55.685 55.422 0.263 RESID 101 (Q): CB 27.301 27.301 26.278 1.023 RESID 101 (Q): H 7.763 7.763 8.083 -0.320 RESID 102 (P): HA 4.926 4.926 4.399 0.527 RESID 102 (P): CA 62.372 62.372 63.002 -0.630 RESID 102 (P): CB 31.963 31.963 32.438 -0.475 RESID 103 (T): N 114.119 114.119 106.982 7.137 RESID 103 (T): HA 4.420 4.420 4.507 -0.087 RESID 103 (T): CA 58.716 58.716 58.916 -0.200 RESID 103 (T): CB 72.929 72.929 72.307 0.622 RESID 103 (T): H 9.386 9.386 7.993 1.393 RESID 104 (A): N 120.374 120.374 121.689 -1.315 RESID 104 (A): HA 3.737 3.737 3.992 -0.255 RESID 104 (A): CA 54.782 54.782 54.068 0.714 RESID 104 (A): CB 18.050 18.050 18.228 -0.178 RESID 104 (A): H 8.723 8.723 8.450 0.273 RESID 105 (E): N 113.834 113.834 115.680 -1.846 RESID 105 (E): HA 4.122 4.122 4.317 -0.195 RESID 105 (E): CA 58.707 58.707 58.513 0.194 RESID 105 (E): CB 29.445 29.445 29.450 -0.005 RESID 105 (E): H 7.969 7.969 8.380 -0.411 RESID 106 (N): N 114.135 114.135 117.917 -3.782 RESID 106 (N): HA 4.781 4.781 4.288 0.492 RESID 106 (N): CA 52.222 52.222 52.887 -0.665 RESID 106 (N): CB 38.983 38.983 38.141 0.842 RESID 106 (N): H 7.151 7.151 7.890 -0.739 RESID 107 (A): N 121.280 121.280 123.671 -2.391 RESID 107 (A): HA 3.858 3.858 4.110 -0.252 RESID 107 (A): CA 56.988 56.988 55.784 1.204 RESID 107 (A): CB 18.278 18.278 18.921 -0.643 RESID 107 (A): H 7.940 7.940 7.374 0.566 RESID 108 (Y): N 117.339 117.339 115.030 2.309 RESID 108 (Y): HA 3.048 3.048 4.052 -1.004 RESID 108 (Y): CA 60.578 60.578 59.359 1.219 RESID 108 (Y): CB 36.804 36.804 36.435 0.369 RESID 108 (Y): H 8.783 8.783 7.895 0.888 RESID 109 (E): N 123.316 123.316 120.495 2.821 RESID 109 (E): HA 3.681 3.681 3.687 -0.006 RESID 109 (E): CA 59.152 59.152 58.820 0.332 RESID 109 (E): CB 28.782 28.782 28.943 -0.161 RESID 109 (E): H 8.084 8.084 7.266 0.818 RESID 110 (Y): N 117.254 117.254 117.004 0.250 RESID 110 (Y): HA 4.339 4.339 4.269 0.070 RESID 110 (Y): CA 58.527 58.527 59.772 -1.245 RESID 110 (Y): CB 36.323 36.323 38.270 -1.947 RESID 110 (Y): H 8.282 8.282 7.700 0.582 RESID 111 (F): N 119.028 119.028 120.787 -1.759 RESID 111 (F): HA 3.889 3.889 4.198 -0.309 RESID 111 (F): CA 62.350 62.350 61.664 0.686 RESID 111 (F): CB 39.369 39.369 39.264 0.105 RESID 111 (F): H 9.197 9.197 8.729 0.468 RESID 112 (T): N 113.669 113.669 112.001 1.668 RESID 112 (T): HA 3.411 3.411 3.248 0.163 RESID 112 (T): CA 67.185 67.185 66.075 1.110 RESID 112 (T): CB 68.294 68.294 68.353 -0.059 RESID 112 (T): H 8.315 8.315 8.501 -0.186 RESID 113 (K): N 124.090 124.090 122.114 1.976 RESID 113 (K): HA 3.854 3.854 4.056 -0.202 RESID 113 (K): CA 60.416 60.416 58.883 1.534 RESID 113 (K): CB 33.219 33.219 32.100 1.119 RESID 113 (K): H 8.335 8.335 7.423 0.912 RESID 114 (I): N 120.457 120.457 119.834 0.623 RESID 114 (I): HA 3.145 3.145 3.771 -0.626 RESID 114 (I): CA 65.550 65.550 63.076 2.474 RESID 114 (I): CB 37.402 37.402 36.094 1.308 RESID 114 (I): H 8.042 8.042 7.821 0.221 RESID 115 (A): N 121.066 121.066 122.483 -1.417 RESID 115 (A): HA 3.219 3.219 3.869 -0.650 RESID 115 (A): CA 54.940 54.940 55.488 -0.548 RESID 115 (A): CB 16.345 16.345 17.709 -1.364 RESID 115 (A): H 8.208 8.208 8.042 0.166 RESID 116 (T): N 112.803 112.803 114.394 -1.591 RESID 116 (T): HA 3.808 3.808 4.128 -0.320 RESID 116 (T): CA 67.557 67.557 66.427 1.130 RESID 116 (T): CB 68.431 68.431 68.567 -0.136 RESID 116 (T): H 7.893 7.893 7.764 0.129 RESID 117 (S): N 115.935 115.935 115.022 0.913 RESID 117 (S): HA 4.070 4.070 4.486 -0.416 RESID 117 (S): CA 61.879 61.879 60.829 1.050 RESID 117 (S): CB 62.907 62.907 63.514 -0.607 RESID 117 (S): H 7.139 7.139 7.756 -0.617 RESID 118 (L): N 123.462 123.462 122.719 0.743 RESID 118 (L): HA 3.596 3.596 3.841 -0.245 RESID 118 (L): CA 58.014 58.014 57.380 0.634 RESID 118 (L): CB 41.687 41.687 42.128 -0.441 RESID 118 (L): H 7.844 7.844 7.534 0.310 RESID 119 (F): N 110.270 110.270 112.525 -2.255 RESID 119 (F): HA 4.721 4.721 4.750 -0.029 RESID 119 (F): CA 58.698 58.698 57.296 1.402 RESID 119 (F): CB 38.838 38.838 38.248 0.590 RESID 119 (F): H 6.878 6.878 7.989 -1.111 RESID 120 (E): N 123.135 123.135 119.317 3.818 RESID 120 (E): HA 4.016 4.016 4.124 -0.108 RESID 120 (E): CA 59.532 59.532 58.261 1.271 RESID 120 (E): CB 29.337 29.337 29.611 -0.275 RESID 120 (E): H 7.551 7.551 7.610 -0.059 RESID 121 (S): N 107.983 107.983 113.132 -5.149 RESID 121 (S): HA 4.522 4.522 4.572 -0.050 RESID 121 (S): CA 57.342 57.342 58.867 -1.525 RESID 121 (S): CB 63.353 63.353 65.084 -1.731 RESID 121 (S): H 7.712 7.712 7.992 -0.280 RESID 122 (G): N 110.748 110.748 108.107 2.641 RESID 122 (G): CA 44.419 44.419 45.025 -0.606 RESID 122 (G): H 7.317 7.317 7.904 -0.587 RESID 123 (I): N 117.061 117.061 119.120 -2.059 RESID 123 (I): HA 3.724 3.724 4.345 -0.621 RESID 123 (I): CA 61.383 61.383 60.264 1.119 RESID 123 (I): CB 40.588 40.588 39.652 0.936 RESID 123 (I): H 7.963 7.963 8.269 -0.306 RESID 124 (N): N 117.915 117.915 122.561 -4.646 RESID 124 (N): HA 4.204 4.204 4.925 -0.721 RESID 124 (N): CA 51.886 51.886 52.335 -0.449 RESID 124 (N): CB 39.033 39.033 41.660 -2.627 RESID 124 (N): H 6.434 6.434 8.126 -1.692 RESID 125 (W): N 119.673 119.673 123.583 -3.910 RESID 125 (W): HA 4.470 4.470 4.533 -0.063 RESID 125 (W): CA 61.257 61.257 61.148 0.109 RESID 125 (W): CB 30.287 30.287 29.554 0.733 RESID 125 (W): H 8.824 8.824 9.174 -0.350 RESID 126 (G): N 107.516 107.516 106.051 1.465 RESID 126 (G): CA 48.294 48.294 47.300 0.994 RESID 126 (G): H 9.118 9.118 8.810 0.308 RESID 127 (R): N 119.610 119.610 122.120 -2.510 RESID 127 (R): HA 3.742 3.742 3.991 -0.249 RESID 127 (R): CA 59.551 59.551 59.076 0.475 RESID 127 (R): CB 31.163 31.163 29.867 1.296 RESID 127 (R): H 8.616 8.616 7.355 1.261 RESID 128 (V): N 120.289 120.289 119.337 0.952 RESID 128 (V): HA 3.662 3.662 3.930 -0.268 RESID 128 (V): CA 68.387 68.387 66.347 2.040 RESID 128 (V): CB 31.127 31.127 31.182 -0.055 RESID 128 (V): H 7.762 7.762 7.965 -0.203 RESID 129 (V): N 119.577 119.577 120.290 -0.713 RESID 129 (V): HA 3.449 3.449 3.685 -0.236 RESID 129 (V): CA 67.772 67.772 65.227 2.545 RESID 129 (V): CB 30.918 30.918 30.497 0.421 RESID 129 (V): H 8.433 8.433 7.848 0.585 RESID 130 (A): N 123.330 123.330 123.490 -0.160 RESID 130 (A): HA 4.069 4.069 4.128 -0.059 RESID 130 (A): CA 54.978 54.978 55.340 -0.362 RESID 130 (A): CB 17.446 17.446 18.257 -0.811 RESID 130 (A): H 8.766 8.766 8.004 0.762 RESID 131 (L): N 120.040 120.040 119.487 0.553 RESID 131 (L): HA 3.961 3.961 4.556 -0.595 RESID 131 (L): CA 58.353 58.353 58.655 -0.302 RESID 131 (L): CB 40.750 40.750 42.363 -1.613 RESID 131 (L): H 8.178 8.178 8.375 -0.197 RESID 132 (L): N 119.150 119.150 117.014 2.136 RESID 132 (L): HA 3.952 3.952 4.246 -0.294 RESID 132 (L): CA 58.620 58.620 57.367 1.253 RESID 132 (L): CB 38.835 38.835 40.781 -1.946 RESID 132 (L): H 7.927 7.927 7.562 0.365 RESID 133 (G): N 107.066 107.066 108.293 -1.227 RESID 133 (G): CA 48.339 48.339 47.729 0.610 RESID 133 (G): H 8.752 8.752 8.430 0.322 RESID 134 (F): N 123.521 123.521 121.516 2.005 RESID 134 (F): HA 4.601 4.601 4.760 -0.159 RESID 134 (F): CA 59.884 59.884 58.348 1.536 RESID 134 (F): CB 38.622 38.622 38.785 -0.163 RESID 134 (F): H 8.606 8.606 8.945 -0.339 RESID 135 (G): N 106.412 106.412 109.563 -3.151 RESID 135 (G): CA 47.731 47.731 46.986 0.745 RESID 135 (G): H 8.715 8.715 7.806 0.909 RESID 136 (Y): N 121.461 121.461 124.168 -2.707 RESID 136 (Y): HA 4.116 4.116 4.212 -0.096 RESID 136 (Y): CA 61.564 61.564 61.969 -0.405 RESID 136 (Y): CB 38.469 38.469 38.758 -0.289 RESID 136 (Y): H 8.809 8.809 8.201 0.608 RESID 137 (R): N 117.518 117.518 118.595 -1.077 RESID 137 (R): HA 3.647 3.647 4.258 -0.611 RESID 137 (R): CA 58.904 58.904 59.194 -0.290 RESID 137 (R): CB 29.189 29.189 29.264 -0.075 RESID 137 (R): H 8.646 8.646 7.995 0.651 RESID 138 (L): N 121.658 121.658 121.146 0.512 RESID 138 (L): HA 3.905 3.905 4.101 -0.196 RESID 138 (L): CA 58.454 58.454 58.033 0.420 RESID 138 (L): CB 41.801 41.801 41.809 -0.007 RESID 138 (L): H 9.065 9.065 8.088 0.977 RESID 139 (A): N 120.012 120.012 121.115 -1.103 RESID 139 (A): HA 4.004 4.004 4.277 -0.273 RESID 139 (A): CA 55.174 55.174 54.962 0.212 RESID 139 (A): CB 17.943 17.943 18.582 -0.639 RESID 139 (A): H 8.237 8.237 7.865 0.372 RESID 140 (L): N 119.522 119.522 120.153 -0.631 RESID 140 (L): HA 4.000 4.000 3.987 0.013 RESID 140 (L): CA 57.805 57.805 57.773 0.032 RESID 140 (L): CB 42.324 42.324 41.652 0.672 RESID 140 (L): H 8.191 8.191 8.286 -0.095 RESID 141 (H): N 117.834 117.834 117.083 0.751 RESID 141 (H): HA 4.183 4.183 4.357 -0.174 RESID 141 (H): CA 60.960 60.960 60.146 0.814 RESID 141 (H): CB 31.708 31.708 30.216 1.492 RESID 141 (H): H 8.253 8.253 8.424 -0.171 RESID 142 (V): N 113.700 113.700 118.638 -4.938 RESID 142 (V): HA 3.887 3.887 4.018 -0.131 RESID 142 (V): CA 65.948 65.948 62.732 3.216 RESID 142 (V): CB 30.264 30.264 31.998 -1.734 RESID 142 (V): H 8.455 8.455 7.783 0.672 RESID 143 (Y): N 123.307 123.307 121.997 1.310 RESID 143 (Y): HA 4.320 4.320 4.033 0.287 RESID 143 (Y): CA 61.934 61.934 61.735 0.199 RESID 143 (Y): CB 38.779 38.779 38.446 0.333 RESID 143 (Y): H 7.750 7.750 8.313 -0.563 RESID 144 (Q): N 118.560 118.560 116.466 2.094 RESID 144 (Q): HA 3.686 3.686 3.975 -0.289 RESID 144 (Q): CA 58.055 58.055 58.323 -0.268 RESID 144 (Q): CB 27.859 27.859 28.320 -0.461 RESID 144 (Q): H 8.486 8.486 7.856 0.630 RESID 145 (H): N 114.312 114.312 116.491 -2.179 RESID 145 (H): HA 4.330 4.330 4.379 -0.049 RESID 145 (H): CA 56.178 56.178 57.331 -1.153 RESID 145 (H): CB 27.751 27.751 30.689 -2.938 RESID 145 (H): H 7.350 7.350 7.588 -0.238 RESID 146 (G): N 106.537 106.537 107.547 -1.010 RESID 146 (G): CA 45.715 45.715 44.803 0.912 RESID 146 (G): H 7.471 7.471 7.474 -0.003 RESID 147 (L): N 123.302 123.302 123.373 -0.071 RESID 147 (L): HA 4.496 4.496 4.587 -0.091 RESID 147 (L): CA 54.259 54.259 54.203 0.056 RESID 147 (L): CB 41.033 41.033 45.605 -4.572 RESID 147 (L): H 7.933 7.933 7.348 0.585 RESID 148 (T): HA 4.523 4.523 4.569 -0.046 RESID 148 (T): CA 61.027 61.027 61.461 -0.434 RESID 148 (T): CB 70.359 70.359 68.044 2.315 RESID 149 (G): CA 47.016 47.016 45.058 1.958 RESID 149 (G): H 8.458 8.458 8.387 0.071 RESID 150 (F): N 123.408 123.408 124.046 -0.638 RESID 150 (F): HA 4.555 4.555 4.711 -0.156 RESID 150 (F): CA 57.964 57.964 57.081 0.883 RESID 150 (F): CB 42.911 42.911 39.735 3.176 RESID 150 (F): H 9.331 9.331 8.354 0.977 RESID 151 (L): N 123.032 123.032 121.419 1.613 RESID 151 (L): HA 3.859 3.859 3.986 -0.127 RESID 151 (L): CA 58.454 58.454 58.232 0.222 RESID 151 (L): CB 40.948 40.948 40.370 0.578 RESID 151 (L): H 8.470 8.470 7.919 0.551 RESID 152 (G): N 108.386 108.386 105.957 2.429 RESID 152 (G): CA 46.676 46.676 47.173 -0.497 RESID 152 (G): H 8.577 8.577 8.454 0.123 RESID 153 (Q): N 122.055 122.055 120.815 1.240 RESID 153 (Q): HA 3.532 3.532 3.405 0.127 RESID 153 (Q): CA 57.844 57.844 57.510 0.334 RESID 153 (Q): CB 26.442 26.442 27.069 -0.627 RESID 153 (Q): H 7.106 7.106 7.953 -0.847 RESID 154 (V): N 116.706 116.706 119.509 -2.803 RESID 154 (V): HA 2.428 2.428 3.334 -0.906 RESID 154 (V): CA 66.089 66.089 66.215 -0.126 RESID 154 (V): CB 31.463 31.463 30.842 0.621 RESID 154 (V): H 7.033 7.033 7.830 -0.797 RESID 155 (T): N 114.165 114.165 114.774 -0.609 RESID 155 (T): HA 3.317 3.317 3.218 0.099 RESID 155 (T): CA 67.050 67.050 66.123 0.927 RESID 155 (T): CB 68.307 68.307 67.681 0.626 RESID 155 (T): H 7.860 7.860 7.857 0.003 RESID 156 (R): N 119.890 119.890 120.701 -0.811 RESID 156 (R): HA 3.769 3.769 3.857 -0.088 RESID 156 (R): CA 58.769 58.769 58.619 0.150 RESID 156 (R): CB 28.693 28.693 29.325 -0.632 RESID 156 (R): H 7.019 7.019 7.596 -0.577 RESID 157 (F): N 118.242 118.242 118.562 -0.320 RESID 157 (F): HA 4.426 4.426 4.344 0.082 RESID 157 (F): CA 56.928 56.928 60.355 -3.427 RESID 157 (F): CB 35.794 35.794 37.756 -1.962 RESID 157 (F): H 8.030 8.030 7.569 0.461 RESID 158 (V): N 118.961 118.961 119.630 -0.669 RESID 158 (V): HA 3.425 3.425 4.314 -0.889 RESID 158 (V): CA 67.288 67.288 67.300 -0.012 RESID 158 (V): CB 31.554 31.554 31.604 -0.049 RESID 158 (V): H 7.607 7.607 8.178 -0.571 RESID 159 (V): N 119.773 119.773 118.219 1.554 RESID 159 (V): HA 3.358 3.358 3.519 -0.161 RESID 159 (V): CA 67.570 67.570 64.755 2.815 RESID 159 (V): CB 32.355 32.355 30.334 2.021 RESID 159 (V): H 8.039 8.039 7.926 0.113 RESID 160 (D): N 118.382 118.382 121.534 -3.152 RESID 160 (D): HA 4.293 4.293 4.233 0.060 RESID 160 (D): CA 57.567 57.567 57.506 0.061 RESID 160 (D): CB 41.474 41.474 41.230 0.244 RESID 160 (D): H 8.752 8.752 8.041 0.711 RESID 161 (F): N 119.972 119.972 118.183 1.789 RESID 161 (F): HA 4.175 4.175 4.158 0.017 RESID 161 (F): CA 62.688 62.688 60.194 2.494 RESID 161 (F): CB 39.789 39.789 38.619 1.170 RESID 161 (F): H 8.558 8.558 8.164 0.394 RESID 162 (M): N 116.261 116.261 118.730 -2.469 RESID 162 (M): HA 3.702 3.702 3.103 0.599 RESID 162 (M): CA 59.342 59.342 58.517 0.825 RESID 162 (M): CB 32.081 32.081 31.875 0.206 RESID 162 (M): H 8.597 8.597 7.073 1.524 RESID 163 (L): N 119.069 119.069 116.553 2.516 RESID 163 (L): HA 3.952 3.952 4.038 -0.086 RESID 163 (L): CA 57.856 57.856 56.834 1.022 RESID 163 (L): CB 42.236 42.236 42.079 0.157 RESID 163 (L): H 8.291 8.291 7.259 1.032 RESID 164 (H): N 113.591 113.591 112.255 1.336 RESID 164 (H): HA 4.430 4.430 4.890 -0.460 RESID 164 (H): CA 57.289 57.289 54.711 2.578 RESID 164 (H): CB 28.766 28.766 28.088 0.678 RESID 164 (H): H 8.111 8.111 6.927 1.184 RESID 165 (H): N 115.730 115.730 120.522 -4.792 RESID 165 (H): HA 4.602 4.602 4.780 -0.178 RESID 165 (H): CA 54.752 54.752 57.355 -2.603 RESID 165 (H): CB 26.766 26.766 32.345 -5.579 RESID 165 (H): H 7.789 7.789 8.448 -0.659 RESID 166 (C): N 109.533 109.533 115.005 -5.472 RESID 166 (C): HA 4.274 4.274 4.307 -0.033 RESID 166 (C): CA 61.452 61.452 60.239 1.213 RESID 166 (C): CB 25.215 25.215 28.005 -2.790 RESID 166 (C): H 7.761 7.761 8.564 -0.803 RESID 167 (I): N 119.980 119.980 122.656 -2.676 RESID 167 (I): HA 3.563 3.563 3.504 0.059 RESID 167 (I): CA 62.212 62.212 63.838 -1.626 RESID 167 (I): CB 35.969 35.969 36.366 -0.397 RESID 167 (I): H 7.574 7.574 8.159 -0.585 RESID 168 (A): N 121.737 121.737 122.760 -1.023 RESID 168 (A): HA 3.775 3.775 3.804 -0.029 RESID 168 (A): CA 55.082 55.082 55.486 -0.404 RESID 168 (A): CB 16.505 16.505 17.970 -1.465 RESID 168 (A): H 7.935 7.935 7.637 0.298 RESID 169 (R): N 118.369 118.369 119.766 -1.397 RESID 169 (R): HA 3.550 3.550 3.922 -0.372 RESID 169 (R): CA 59.581 59.581 59.727 -0.146 RESID 169 (R): CB 29.380 29.380 29.831 -0.451 RESID 169 (R): H 7.936 7.936 8.457 -0.521 RESID 170 (W): N 121.173 121.173 121.073 0.100 RESID 170 (W): HA 3.763 3.763 4.136 -0.373 RESID 170 (W): CA 62.080 62.080 61.254 0.827 RESID 170 (W): CB 29.423 29.423 29.280 0.143 RESID 170 (W): H 7.259 7.259 8.001 -0.742 RESID 171 (I): N 117.994 117.994 118.520 -0.526 RESID 171 (I): HA 2.864 2.864 3.055 -0.191 RESID 171 (I): CA 65.347 65.347 64.900 0.447 RESID 171 (I): CB 37.781 37.781 37.507 0.274 RESID 171 (I): H 8.074 8.074 8.678 -0.604 RESID 172 (A): N 123.588 123.588 120.373 3.215 RESID 172 (A): HA 3.506 3.506 3.898 -0.392 RESID 172 (A): CA 55.685 55.685 54.834 0.851 RESID 172 (A): CB 17.050 17.050 18.134 -1.084 RESID 172 (A): H 8.511 8.511 7.919 0.592 RESID 173 (Q): N 117.382 117.382 116.360 1.022 RESID 173 (Q): HA 3.854 3.854 4.021 -0.167 RESID 173 (Q): CA 57.904 57.904 57.661 0.243 RESID 173 (Q): CB 28.141 28.141 28.839 -0.698 RESID 173 (Q): H 7.898 7.898 7.602 0.296 RESID 174 (R): N 116.800 116.800 116.390 0.410 RESID 174 (R): HA 4.097 4.097 4.070 0.027 RESID 174 (R): CA 55.395 55.395 55.727 -0.332 RESID 174 (R): CB 29.652 29.652 30.207 -0.555 RESID 174 (R): H 6.984 6.984 7.640 -0.656 RESID 175 (G): N 104.194 104.194 105.694 -1.500 RESID 175 (G): CA 44.340 44.340 44.743 -0.403 RESID 175 (G): H 7.418 7.418 7.302 0.116 RESID 176 (G): N 107.629 107.629 107.292 0.337 RESID 176 (G): CA 43.501 43.501 44.782 -1.280 RESID 176 (G): H 8.072 8.072 7.603 0.469 RESID 177 (W): N 117.887 117.887 120.942 -3.055 RESID 177 (W): HA 4.476 4.476 4.742 -0.266 RESID 177 (W): CA 61.083 61.083 60.400 0.683 RESID 177 (W): CB 30.927 30.927 29.352 1.575 RESID 177 (W): H 8.218 8.218 8.939 -0.721 RESID 178 (V): N 112.929 112.929 117.936 -5.007 RESID 178 (V): HA 3.688 3.688 3.937 -0.249 RESID 178 (V): CA 64.680 64.680 64.131 0.549 RESID 178 (V): CB 31.057 31.057 30.178 0.879 RESID 178 (V): H 8.284 8.284 7.890 0.394 RESID 179 (A): N 125.101 125.101 122.149 2.952 RESID 179 (A): HA 4.009 4.009 4.414 -0.405 RESID 179 (A): CA 54.344 54.344 53.085 1.259 RESID 179 (A): CB 18.555 18.555 18.961 -0.406 RESID 179 (A): H 7.670 7.670 8.037 -0.367 RESID 180 (A): N 119.081 119.081 122.261 -3.180 RESID 180 (A): HA 3.293 3.293 3.522 -0.229 RESID 180 (A): CA 52.783 52.783 53.773 -0.990 RESID 180 (A): CB 18.113 18.113 17.908 0.205 RESID 180 (A): H 8.058 8.058 7.371 0.687 RESID 181 (L): N 114.169 114.169 114.570 -0.401 RESID 181 (L): HA 3.911 3.911 4.082 -0.171 RESID 181 (L): CA 56.128 56.128 56.550 -0.422 RESID 181 (L): CB 40.955 40.955 41.452 -0.497 RESID 181 (L): H 7.342 7.342 8.036 -0.694 RESID 182 (N): N 115.061 115.061 115.950 -0.889 RESID 182 (N): HA 4.743 4.743 4.719 0.024 RESID 182 (N): CA 52.508 52.508 52.799 -0.291 RESID 182 (N): CB 39.091 39.091 38.615 0.476 RESID 182 (N): H 7.289 7.289 7.466 -0.177 RESID 183 (L): N 119.889 119.889 119.654 0.235 RESID 183 (L): HA 4.125 4.125 4.504 -0.379 RESID 183 (L): CA 55.201 55.201 54.334 0.867 RESID 183 (L): CB 42.174 42.174 43.341 -1.167 RESID 183 (L): H 7.148 7.148 7.509 -0.361 RESID 184 (G): N 107.883 107.883 110.687 -2.804 RESID 184 (G): CA 45.256 45.256 46.936 -1.680 RESID 184 (G): H 8.486 8.486 8.491 -0.005 RESID 185 (N): N 118.093 118.093 123.101 -5.008 RESID 185 (N): HA 4.755 4.755 4.864 -0.109 RESID 185 (N): CA 52.812 52.812 52.502 0.310 RESID 185 (N): CB 39.297 39.297 39.427 -0.130 RESID 185 (N): H 8.074 8.074 8.463 -0.388 N HA C CA CB H RESID 20 (P): ----- -0.141 ----- 0.385 -0.299 ----- RESID 21 (S): 2.034 0.165 ----- -0.313 0.392 -0.104 RESID 22 (A): 0.726 -0.145 ----- 0.547 -1.612 -0.189 RESID 23 (S): -0.286 -0.333 ----- 0.693 -1.153 -0.299 RESID 24 (E): -0.244 -0.331 ----- -1.114 0.277 -0.276 RESID 25 (E): 1.137 -0.169 ----- 0.652 0.724 -0.243 RESID 26 (Q): 0.519 -0.519 ----- 0.186 -0.687 0.191 RESID 27 (V): -2.954 0.075 ----- 0.620 0.648 -0.215 RESID 28 (A): 0.195 0.111 ----- 0.394 0.272 0.204 RESID 29 (Q): 0.768 0.170 ----- 0.371 0.179 0.168 RESID 30 (D): 1.356 0.143 ----- 0.062 1.698 0.677 RESID 31 (T): -1.652 0.305 ----- 0.412 -0.274 0.018 RESID 32 (E): -0.215 -0.174 ----- 1.402 0.353 -0.381 RESID 33 (E): -2.168 -0.018 ----- -0.641 0.032 -0.345 RESID 34 (V): 0.623 -0.555 ----- 1.858 1.139 0.109 RESID 35 (F): -3.507 0.130 ----- -0.498 0.072 0.547 RESID 36 (R): -2.008 -0.506 ----- -0.376 -0.435 -0.088 RESID 37 (S): -2.548 -0.226 ----- -0.514 0.103 -0.308 RESID 38 (Y): -1.604 -0.228 ----- -0.004 0.482 0.665 RESID 39 (V): -1.071 -0.035 ----- 0.419 0.094 0.120 RESID 40 (F): -1.865 -0.194 ----- 0.876 0.254 -0.465 RESID 41 (Y): -1.787 0.051 ----- 2.772 -0.347 0.382 RESID 42 (R): 2.213 -0.142 ----- -1.756 -3.064 0.752 RESID 43 (H): 1.272 -0.007 ----- 0.988 -1.489 0.187 RESID 44 (Q): -1.910 -0.210 ----- -0.271 0.813 -0.146 RESID 45 (Q): -0.486 -0.073 ----- -0.327 -0.435 0.005 RESID 46 (E): 1.167 0.024 ----- -0.645 0.051 0.013 RESID 47 (Q): 1.491 -0.310 ----- 0.095 -0.027 0.274 RESID 48 (E): 0.552 -0.126 ----- -0.468 -0.995 -0.001 RESID 49 (A): -0.454 0.026 ----- -0.645 -0.041 0.048 RESID 50 (E): 1.652 -0.318 ----- 1.337 -2.377 0.224 RESID 51 (G): 3.175 ----- ----- 0.416 ----- -0.413 RESID 52 (V): 0.513 -0.451 ----- 1.158 -0.716 0.167 RESID 53 (A): 0.046 0.158 ----- -0.709 1.509 -0.498 RESID 54 (A): 1.388 -0.107 ----- -0.252 -1.193 -0.177 RESID 55 (P): ----- -0.225 ----- 0.081 -0.729 ----- RESID 56 (A): -0.994 -0.291 ----- ----- 1.201 -0.300 RESID 57 (D): -1.075 -0.121 ----- -0.689 0.971 0.078 RESID 58 (P): ----- -0.347 ----- 0.015 -0.456 ----- RESID 59 (E): ----- 0.135 ----- -2.225 -0.715 ----- RESID 60 (M): ----- -0.613 ----- -0.462 -0.971 -1.173 RESID 61 (V): -3.891 -0.077 ----- -0.022 -0.055 -1.107 RESID 62 (T): -1.427 0.336 ----- -1.329 0.438 -0.482 RESID 63 (L): 3.447 -0.487 ----- 1.223 -2.357 -0.771 RESID 64 (P): ----- -0.129 ----- -0.085 0.230 ----- RESID 65 (L): -0.722 -0.180 ----- -1.066 0.197 -0.056 RESID 66 (Q): -2.887 -0.540 ----- -0.387 -0.600 0.020 RESID 67 (P): ----- -0.344 ----- 0.756 0.229 ----- RESID 68 (S): -2.072 -0.065 ----- -1.113 -0.123 -0.321 RESID 69 (S): 1.157 -0.264 ----- 0.357 -0.454 0.227 RESID 70 (T): 3.205 -0.295 ----- 1.151 -0.352 0.215 RESID 71 (M): -2.827 0.365 ----- -3.643 -0.393 0.233 RESID 72 (G): 6.335 ----- ----- 0.771 ----- 0.111 RESID 73 (Q): 0.778 -0.370 ----- 0.743 -0.368 0.158 RESID 74 (V): 0.331 -0.245 ----- 0.179 -0.439 0.424 RESID 75 (G): -0.526 ----- ----- 1.181 ----- 0.248 RESID 76 (R): -1.111 -0.785 ----- -0.302 -0.094 -0.306 RESID 77 (Q): -0.981 -0.205 ----- -0.047 -0.130 0.125 RESID 78 (L): -3.630 0.130 ----- -0.649 -0.434 0.089 RESID 79 (A): 0.080 -0.246 ----- -0.176 -0.283 -0.300 RESID 80 (I): 0.176 0.068 ----- -1.078 0.100 0.111 RESID 81 (I): ----- 0.060 ----- -0.644 0.317 -0.422 RESID 82 (G): ----- ----- ----- 1.080 ----- -0.471 RESID 83 (D): -2.936 -0.044 ----- 0.406 0.435 -0.440 RESID 84 (D): -3.143 -0.238 ----- -0.030 0.089 0.188 RESID 85 (I): 1.800 -0.049 ----- -0.852 0.284 -0.375 RESID 86 (N): -0.529 -0.028 ----- -0.425 -1.113 0.354 RESID 87 (R): 0.231 0.035 ----- 0.315 -0.065 0.352 RESID 88 (R): -2.222 -0.074 ----- -1.057 -0.264 -0.769 RESID 89 (Y): 1.619 0.011 ----- 2.437 2.241 -0.576 RESID 90 (D): ----- 0.162 ----- 1.257 0.373 0.695 RESID 91 (S): 0.028 -0.139 ----- -0.027 -1.325 0.679 RESID 92 (E): 1.726 -0.090 ----- 0.143 0.098 -0.445 RESID 93 (F): ----- -0.348 ----- 1.853 -1.188 0.168 RESID 94 (Q): -0.884 -0.008 ----- 1.218 0.824 -0.123 RESID 95 (T): -0.854 -0.064 ----- -0.319 -0.167 0.168 RESID 96 (M): 2.866 0.237 ----- 2.450 1.145 0.327 RESID 97 (L): -2.640 -0.114 ----- 0.248 -0.350 0.584 RESID 98 (Q): 0.068 -0.190 ----- 0.578 -0.857 -0.208 RESID 99 (H): -0.148 0.048 ----- 0.089 -1.063 -0.178 RESID 100 (L): 1.126 -0.263 ----- 0.734 -0.331 0.600 RESID 101 (Q): -4.885 -0.130 ----- 0.263 1.023 -0.320 RESID 102 (P): ----- 0.527 ----- -0.630 -0.475 ----- RESID 103 (T): 7.137 -0.087 ----- -0.200 0.622 1.393 RESID 104 (A): -1.315 -0.255 ----- 0.714 -0.178 0.273 RESID 105 (E): -1.846 -0.195 ----- 0.194 -0.005 -0.411 RESID 106 (N): -3.782 0.492 ----- -0.665 0.842 -0.739 RESID 107 (A): -2.391 -0.252 ----- 1.204 -0.643 0.566 RESID 108 (Y): 2.309 -1.004 ----- 1.219 0.369 0.888 RESID 109 (E): 2.821 -0.006 ----- 0.332 -0.161 0.818 RESID 110 (Y): 0.250 0.070 ----- -1.245 -1.947 0.582 RESID 111 (F): -1.759 -0.309 ----- 0.686 0.105 0.468 RESID 112 (T): 1.668 0.163 ----- 1.110 -0.059 -0.186 RESID 113 (K): 1.976 -0.202 ----- 1.534 1.119 0.912 RESID 114 (I): 0.623 -0.626 ----- 2.474 1.308 0.221 RESID 115 (A): -1.417 -0.650 ----- -0.548 -1.364 0.166 RESID 116 (T): -1.591 -0.320 ----- 1.130 -0.136 0.129 RESID 117 (S): 0.913 -0.416 ----- 1.050 -0.607 -0.617 RESID 118 (L): 0.743 -0.245 ----- 0.634 -0.441 0.310 RESID 119 (F): -2.255 -0.029 ----- 1.402 0.590 -1.111 RESID 120 (E): 3.818 -0.108 ----- 1.271 -0.275 -0.059 RESID 121 (S): -5.149 -0.050 ----- -1.525 -1.731 -0.280 RESID 122 (G): 2.641 ----- ----- -0.606 ----- -0.587 RESID 123 (I): -2.059 -0.621 ----- 1.119 0.936 -0.306 RESID 124 (N): -4.646 -0.721 ----- -0.449 -2.627 -1.692 RESID 125 (W): -3.910 -0.063 ----- 0.109 0.733 -0.350 RESID 126 (G): 1.465 ----- ----- 0.994 ----- 0.308 RESID 127 (R): -2.510 -0.249 ----- 0.475 1.296 1.261 RESID 128 (V): 0.952 -0.268 ----- 2.040 -0.055 -0.203 RESID 129 (V): -0.713 -0.236 ----- 2.545 0.421 0.585 RESID 130 (A): -0.160 -0.059 ----- -0.362 -0.811 0.762 RESID 131 (L): 0.553 -0.595 ----- -0.302 -1.613 -0.197 RESID 132 (L): 2.136 -0.294 ----- 1.253 -1.946 0.365 RESID 133 (G): -1.227 ----- ----- 0.610 ----- 0.322 RESID 134 (F): 2.005 -0.159 ----- 1.536 -0.163 -0.339 RESID 135 (G): -3.151 ----- ----- 0.745 ----- 0.909 RESID 136 (Y): -2.707 -0.096 ----- -0.405 -0.289 0.608 RESID 137 (R): -1.077 -0.611 ----- -0.290 -0.075 0.651 RESID 138 (L): 0.512 -0.196 ----- 0.420 -0.007 0.977 RESID 139 (A): -1.103 -0.273 ----- 0.212 -0.639 0.372 RESID 140 (L): -0.631 0.013 ----- 0.032 0.672 -0.095 RESID 141 (H): 0.751 -0.174 ----- 0.814 1.492 -0.171 RESID 142 (V): -4.938 -0.131 ----- 3.216 -1.734 0.672 RESID 143 (Y): 1.310 0.287 ----- 0.199 0.333 -0.563 RESID 144 (Q): 2.094 -0.289 ----- -0.268 -0.461 0.630 RESID 145 (H): -2.179 -0.049 ----- -1.153 -2.938 -0.238 RESID 146 (G): -1.010 ----- ----- 0.912 ----- -0.003 RESID 147 (L): -0.071 -0.091 ----- 0.056 -4.572 0.585 RESID 148 (T): ----- -0.046 ----- -0.434 2.315 ----- RESID 149 (G): ----- ----- ----- 1.958 ----- 0.071 RESID 150 (F): -0.638 -0.156 ----- 0.883 3.176 0.977 RESID 151 (L): 1.613 -0.127 ----- 0.222 0.578 0.551 RESID 152 (G): 2.429 ----- ----- -0.497 ----- 0.123 RESID 153 (Q): 1.240 0.127 ----- 0.334 -0.627 -0.847 RESID 154 (V): -2.803 -0.906 ----- -0.126 0.621 -0.797 RESID 155 (T): -0.609 0.099 ----- 0.927 0.626 0.003 RESID 156 (R): -0.811 -0.088 ----- 0.150 -0.632 -0.577 RESID 157 (F): -0.320 0.082 ----- -3.427 -1.962 0.461 RESID 158 (V): -0.669 -0.889 ----- -0.012 -0.049 -0.571 RESID 159 (V): 1.554 -0.161 ----- 2.815 2.021 0.113 RESID 160 (D): -3.152 0.060 ----- 0.061 0.244 0.711 RESID 161 (F): 1.789 0.017 ----- 2.494 1.170 0.394 RESID 162 (M): -2.469 0.599 ----- 0.825 0.206 1.524 RESID 163 (L): 2.516 -0.086 ----- 1.022 0.157 1.032 RESID 164 (H): 1.336 -0.460 ----- 2.578 0.678 1.184 RESID 165 (H): -4.792 -0.178 ----- -2.603 -5.579 -0.659 RESID 166 (C): -5.472 -0.033 ----- 1.213 -2.790 -0.803 RESID 167 (I): -2.676 0.059 ----- -1.626 -0.397 -0.585 RESID 168 (A): -1.023 -0.029 ----- -0.404 -1.465 0.298 RESID 169 (R): -1.397 -0.372 ----- -0.146 -0.451 -0.521 RESID 170 (W): 0.100 -0.373 ----- 0.827 0.143 -0.742 RESID 171 (I): -0.526 -0.191 ----- 0.447 0.274 -0.604 RESID 172 (A): 3.215 -0.392 ----- 0.851 -1.084 0.592 RESID 173 (Q): 1.022 -0.167 ----- 0.243 -0.698 0.296 RESID 174 (R): 0.410 0.027 ----- -0.332 -0.555 -0.656 RESID 175 (G): -1.500 ----- ----- -0.403 ----- 0.116 RESID 176 (G): 0.337 ----- ----- -1.280 ----- 0.469 RESID 177 (W): -3.055 -0.266 ----- 0.683 1.575 -0.721 RESID 178 (V): -5.007 -0.249 ----- 0.549 0.879 0.394 RESID 179 (A): 2.952 -0.405 ----- 1.259 -0.406 -0.367 RESID 180 (A): -3.180 -0.229 ----- -0.990 0.205 0.687 RESID 181 (L): -0.401 -0.171 ----- -0.422 -0.497 -0.694 RESID 182 (N): -0.889 0.024 ----- -0.291 0.476 -0.177 RESID 183 (L): 0.235 -0.379 ----- 0.867 -1.167 -0.361 RESID 184 (G): -2.804 ----- ----- -1.680 ----- -0.005 RESID 185 (N): -5.008 -0.109 ----- 0.310 -0.130 -0.388 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 153 Average Difference: 0.424 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 181 Average Difference: 0.116 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 166 Average Difference: -0.238 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 153 Average Difference: 0.190 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 159 Average Difference: -0.034 +/- 0.536 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.933 -0.099 RESID 19 (L): HA 4.523 4.523 4.812 -0.289 RESID 19 (L): CA 52.690 52.690 53.133 -0.443 RESID 19 (L): CB 41.808 41.808 41.606 0.202 RESID 19 (L): H 8.080 8.080 8.022 0.058 RESID 20 (P): HA 4.353 4.353 4.559 -0.206 RESID 20 (P): CA 62.826 62.826 62.320 0.506 RESID 20 (P): CB 31.969 31.969 32.241 -0.272 RESID 21 (S): N 116.268 116.268 114.053 2.215 RESID 21 (S): HA 4.249 4.249 4.909 -0.660 RESID 21 (S): CA 58.338 58.338 57.612 0.726 RESID 21 (S): CB 63.856 63.856 64.356 -0.499 RESID 21 (S): H 8.246 8.246 8.276 -0.030 RESID 22 (A): N 125.246 125.246 124.508 0.738 RESID 22 (A): HA 4.405 4.405 4.566 -0.161 RESID 22 (A): CA 52.086 52.086 50.958 1.128 RESID 22 (A): CB 19.582 19.582 20.589 -1.007 RESID 22 (A): H 8.192 8.192 7.799 0.393 RESID 23 (S): N 114.236 114.236 113.497 0.739 RESID 23 (S): HA 4.469 4.469 4.657 -0.188 RESID 23 (S): CA 57.386 57.386 57.570 -0.184 RESID 23 (S): CB 64.582 64.582 65.930 -1.348 RESID 23 (S): H 8.081 8.081 8.191 -0.110 RESID 24 (E): N 124.005 124.005 123.625 0.380 RESID 24 (E): HA 3.534 3.534 3.820 -0.286 RESID 24 (E): CA 59.772 59.772 59.869 -0.097 RESID 24 (E): CB 29.798 29.798 28.760 1.038 RESID 24 (E): H 8.702 8.702 9.070 -0.368 RESID 25 (E): N 118.390 118.390 118.559 -0.169 RESID 25 (E): HA 3.796 3.796 3.991 -0.195 RESID 25 (E): CA 59.939 59.939 59.309 0.630 RESID 25 (E): CB 29.217 29.217 29.170 0.047 RESID 25 (E): H 8.559 8.559 8.662 -0.103 RESID 26 (Q): N 120.776 120.776 118.972 1.804 RESID 26 (Q): HA 3.916 3.916 4.382 -0.466 RESID 26 (Q): CA 58.343 58.343 58.428 -0.085 RESID 26 (Q): CB 28.119 28.119 28.183 -0.064 RESID 26 (Q): H 7.764 7.764 7.572 0.192 RESID 27 (V): N 118.723 118.723 121.591 -2.868 RESID 27 (V): HA 3.933 3.933 3.780 0.153 RESID 27 (V): CA 66.285 66.285 66.409 -0.124 RESID 27 (V): CB 31.596 31.596 31.469 0.127 RESID 27 (V): H 8.062 8.062 8.351 -0.289 RESID 28 (A): N 122.902 122.902 122.241 0.661 RESID 28 (A): HA 4.026 4.026 4.025 0.001 RESID 28 (A): CA 56.178 56.178 55.307 0.871 RESID 28 (A): CB 18.463 18.463 18.550 -0.087 RESID 28 (A): H 8.412 8.412 8.163 0.249 RESID 29 (Q): N 117.996 117.996 117.368 0.628 RESID 29 (Q): HA 4.084 4.084 4.164 -0.080 RESID 29 (Q): CA 59.063 59.063 58.298 0.765 RESID 29 (Q): CB 28.452 28.452 28.169 0.282 RESID 29 (Q): H 7.900 7.900 7.715 0.185 RESID 30 (D): N 121.907 121.907 119.987 1.920 RESID 30 (D): HA 4.521 4.521 4.359 0.162 RESID 30 (D): CA 57.038 57.038 56.800 0.238 RESID 30 (D): CB 41.939 41.939 40.303 1.636 RESID 30 (D): H 8.888 8.888 8.248 0.640 RESID 31 (T): N 114.861 114.861 116.711 -1.850 RESID 31 (T): HA 3.493 3.493 3.537 -0.044 RESID 31 (T): CA 66.946 66.946 66.950 -0.004 RESID 31 (T): CB 68.523 68.523 68.872 -0.349 RESID 31 (T): H 8.069 8.069 8.133 -0.064 RESID 32 (E): N 120.848 120.848 121.095 -0.247 RESID 32 (E): HA 3.597 3.597 3.910 -0.313 RESID 32 (E): CA 60.899 60.899 59.577 1.322 RESID 32 (E): CB 28.963 28.963 28.910 0.053 RESID 32 (E): H 7.578 7.578 8.097 -0.519 RESID 33 (E): N 117.741 117.741 119.863 -2.122 RESID 33 (E): HA 3.938 3.938 4.053 -0.115 RESID 33 (E): CA 58.768 58.768 59.327 -0.559 RESID 33 (E): CB 29.708 29.708 29.622 0.086 RESID 33 (E): H 7.446 7.446 7.935 -0.489 RESID 34 (V): N 120.239 120.239 119.661 0.578 RESID 34 (V): HA 3.108 3.108 3.632 -0.524 RESID 34 (V): CA 66.979 66.979 65.671 1.308 RESID 34 (V): CB 31.884 31.884 30.993 0.891 RESID 34 (V): H 7.792 7.792 7.810 -0.018 RESID 35 (F): N 117.559 117.559 122.046 -4.487 RESID 35 (F): HA 4.209 4.209 4.061 0.148 RESID 35 (F): CA 61.592 61.592 62.467 -0.875 RESID 35 (F): CB 39.066 39.066 39.176 -0.110 RESID 35 (F): H 8.895 8.895 8.396 0.499 RESID 36 (R): N 116.705 116.705 119.188 -2.483 RESID 36 (R): HA 3.555 3.555 3.976 -0.421 RESID 36 (R): CA 59.906 59.906 59.279 0.626 RESID 36 (R): CB 29.654 29.654 30.052 -0.398 RESID 36 (R): H 8.182 8.182 8.397 -0.215 RESID 37 (S): N 112.628 112.628 115.546 -2.918 RESID 37 (S): HA 4.122 4.122 4.269 -0.147 RESID 37 (S): CA 61.258 61.258 61.478 -0.220 RESID 37 (S): CB 63.089 63.089 63.086 0.003 RESID 37 (S): H 7.845 7.845 8.171 -0.326 RESID 38 (Y): N 122.458 122.458 123.895 -1.437 RESID 38 (Y): HA 3.927 3.927 4.062 -0.135 RESID 38 (Y): CA 62.006 62.006 61.302 0.704 RESID 38 (Y): CB 38.892 38.892 38.350 0.542 RESID 38 (Y): H 8.793 8.793 8.076 0.717 RESID 39 (V): N 115.951 115.951 119.044 -3.093 RESID 39 (V): HA 3.209 3.209 3.000 0.209 RESID 39 (V): CA 65.982 65.982 64.684 1.298 RESID 39 (V): CB 30.884 30.884 30.511 0.373 RESID 39 (V): H 8.348 8.348 7.789 0.559 RESID 40 (F): N 119.608 119.608 121.873 -2.265 RESID 40 (F): HA 3.915 3.915 4.159 -0.244 RESID 40 (F): CA 61.651 61.651 60.616 1.035 RESID 40 (F): CB 39.411 39.411 38.744 0.667 RESID 40 (F): H 7.596 7.596 8.138 -0.542 RESID 41 (Y): N 117.686 117.686 119.028 -1.342 RESID 41 (Y): HA 3.818 3.818 3.776 0.042 RESID 41 (Y): CA 63.446 63.446 60.220 3.226 RESID 41 (Y): CB 37.528 37.528 37.876 -0.348 RESID 41 (Y): H 8.578 8.578 8.203 0.375 RESID 42 (R): N 121.382 121.382 119.240 2.142 RESID 42 (R): HA 3.581 3.581 3.722 -0.141 RESID 42 (R): CA 57.999 57.999 59.332 -1.333 RESID 42 (R): CB 26.992 26.992 29.857 -2.865 RESID 42 (R): H 8.784 8.784 8.093 0.691 RESID 43 (H): N 118.684 118.684 118.013 0.671 RESID 43 (H): HA 4.291 4.291 4.246 0.045 RESID 43 (H): CA 60.041 60.041 58.774 1.267 RESID 43 (H): CB 27.938 27.938 29.909 -1.971 RESID 43 (H): H 8.268 8.268 8.022 0.246 RESID 44 (Q): N 117.841 117.841 120.008 -2.167 RESID 44 (Q): HA 3.638 3.638 3.773 -0.135 RESID 44 (Q): CA 58.681 58.681 59.448 -0.767 RESID 44 (Q): CB 28.977 28.977 28.188 0.789 RESID 44 (Q): H 7.722 7.722 7.994 -0.272 RESID 45 (Q): N 117.756 117.756 116.624 1.132 RESID 45 (Q): HA 3.932 3.932 4.058 -0.126 RESID 45 (Q): CA 57.923 57.923 58.237 -0.314 RESID 45 (Q): CB 28.039 28.039 28.702 -0.663 RESID 45 (Q): H 7.808 7.808 7.474 0.334 RESID 46 (E): N 119.876 119.876 119.728 0.148 RESID 46 (E): HA 3.951 3.951 4.066 -0.115 RESID 46 (E): CA 58.956 58.956 58.986 -0.030 RESID 46 (E): CB 29.166 29.166 29.263 -0.097 RESID 46 (E): H 7.781 7.781 7.492 0.289 RESID 47 (Q): N 118.282 118.282 118.831 -0.549 RESID 47 (Q): HA 3.800 3.800 3.992 -0.192 RESID 47 (Q): CA 57.892 57.892 58.855 -0.963 RESID 47 (Q): CB 28.662 28.662 28.489 0.173 RESID 47 (Q): H 7.775 7.775 8.327 -0.552 RESID 48 (E): N 118.519 118.519 117.303 1.216 RESID 48 (E): HA 4.009 4.009 4.185 -0.176 RESID 48 (E): CA 57.586 57.586 58.193 -0.607 RESID 48 (E): CB 28.922 28.922 29.125 -0.203 RESID 48 (E): H 7.721 7.721 7.877 -0.156 RESID 49 (A): N 121.657 121.657 122.746 -1.089 RESID 49 (A): HA 4.140 4.140 4.202 -0.062 RESID 49 (A): CA 53.389 53.389 53.575 -0.186 RESID 49 (A): CB 19.111 19.111 19.634 -0.523 RESID 49 (A): H 7.675 7.675 7.668 0.007 RESID 50 (E): N 116.803 116.803 116.486 0.317 RESID 50 (E): HA 4.182 4.182 4.608 -0.426 RESID 50 (E): CA 56.420 56.420 54.350 2.070 RESID 50 (E): CB 29.798 29.798 31.416 -1.618 RESID 50 (E): H 8.106 8.106 8.437 -0.331 RESID 51 (G): N 109.812 109.812 107.352 2.460 RESID 51 (G): CA 45.739 45.739 44.459 1.280 RESID 51 (G): H 8.060 8.060 8.508 -0.448 RESID 52 (V): N 118.668 118.668 118.061 0.607 RESID 52 (V): HA 4.001 4.001 4.035 -0.034 RESID 52 (V): CA 62.175 62.175 61.959 0.216 RESID 52 (V): CB 32.294 32.294 31.412 0.882 RESID 52 (V): H 7.718 7.718 7.480 0.238 RESID 53 (A): N 125.624 125.624 122.589 3.035 RESID 53 (A): HA 4.220 4.220 4.386 -0.166 RESID 53 (A): CA 51.869 51.869 51.839 0.030 RESID 53 (A): CB 19.065 19.065 18.116 0.949 RESID 53 (A): H 8.073 8.073 8.272 -0.199 RESID 54 (A): N 123.638 123.638 122.465 1.173 RESID 54 (A): HA 4.472 4.472 4.039 0.433 RESID 54 (A): CA 49.869 49.869 50.848 -0.979 RESID 54 (A): CB 18.488 18.488 18.168 0.320 RESID 54 (A): H 7.718 7.718 7.652 0.066 RESID 55 (P): HA 4.292 4.292 4.429 -0.137 RESID 55 (P): CA 62.966 62.966 63.311 -0.345 RESID 55 (P): CB 31.754 31.754 32.838 -1.084 RESID 56 (A): N 124.218 124.218 123.777 0.441 RESID 56 (A): HA 4.220 4.220 4.382 -0.162 RESID 56 (A): CB 19.119 19.119 20.091 -0.972 RESID 56 (A): H 8.259 8.259 7.971 0.288 RESID 57 (D): N 120.884 120.884 117.837 3.047 RESID 57 (D): HA 4.572 4.572 4.456 0.116 RESID 57 (D): CA 52.742 52.742 53.794 -1.052 RESID 57 (D): CB 41.642 41.642 39.512 2.130 RESID 57 (D): H 7.829 7.829 8.564 -0.735 RESID 58 (P): HA 4.052 4.052 4.364 -0.312 RESID 58 (P): CA 64.128 64.128 63.177 0.951 RESID 58 (P): CB 31.989 31.989 32.535 -0.545 RESID 59 (E): HA 4.549 4.549 4.435 0.114 RESID 59 (E): CA 54.266 54.266 55.451 -1.185 RESID 59 (E): CB 29.285 29.285 31.425 -2.140 RESID 60 (M): HA 3.846 3.846 4.271 -0.425 RESID 60 (M): CA 57.219 57.219 58.192 -0.973 RESID 60 (M): CB 31.894 31.894 32.620 -0.726 RESID 60 (M): H 7.070 7.070 8.585 -1.515 RESID 61 (V): N 113.014 113.014 117.579 -4.565 RESID 61 (V): HA 4.051 4.051 4.093 -0.042 RESID 61 (V): CA 62.799 62.799 63.396 -0.597 RESID 61 (V): CB 31.993 31.993 32.029 -0.036 RESID 61 (V): H 6.833 6.833 8.339 -1.506 RESID 62 (T): N 110.188 110.188 111.274 -1.086 RESID 62 (T): HA 4.230 4.230 3.917 0.313 RESID 62 (T): CA 60.947 60.947 62.796 -1.849 RESID 62 (T): CB 69.192 69.192 68.942 0.250 RESID 62 (T): H 7.101 7.101 7.421 -0.320 RESID 63 (L): N 125.158 125.158 123.249 1.909 RESID 63 (L): HA 4.205 4.205 4.766 -0.561 RESID 63 (L): CA 52.688 52.688 50.973 1.715 RESID 63 (L): CB 42.252 42.252 42.768 -0.516 RESID 63 (L): H 7.079 7.079 8.083 -1.004 RESID 64 (P): HA 4.282 4.282 4.453 -0.171 RESID 64 (P): CA 62.613 62.613 62.261 0.352 RESID 64 (P): CB 30.705 30.705 30.588 0.117 RESID 65 (L): N 122.384 122.384 123.144 -0.760 RESID 65 (L): HA 4.234 4.234 4.333 -0.099 RESID 65 (L): CA 54.499 54.499 55.735 -1.236 RESID 65 (L): CB 43.438 43.438 43.299 0.139 RESID 65 (L): H 7.653 7.653 7.723 -0.070 RESID 66 (Q): N 121.802 121.802 121.576 0.226 RESID 66 (Q): HA 4.209 4.209 4.767 -0.558 RESID 66 (Q): CA 52.783 52.783 52.584 0.199 RESID 66 (Q): CB 28.136 28.136 28.666 -0.530 RESID 66 (Q): H 8.634 8.634 8.628 0.006 RESID 67 (P): HA 4.139 4.139 4.476 -0.337 RESID 67 (P): CA 64.488 64.488 63.888 0.600 RESID 67 (P): CB 32.003 32.003 31.907 0.096 RESID 68 (S): N 111.024 111.024 112.635 -1.611 RESID 68 (S): HA 4.313 4.313 4.448 -0.135 RESID 68 (S): CA 57.991 57.991 58.756 -0.765 RESID 68 (S): CB 63.252 63.252 63.479 -0.227 RESID 68 (S): H 8.119 8.119 8.478 -0.359 RESID 69 (S): N 117.598 117.598 117.513 0.085 RESID 69 (S): HA 4.440 4.440 4.828 -0.388 RESID 69 (S): CA 57.518 57.518 56.606 0.912 RESID 69 (S): CB 64.587 64.587 64.663 -0.076 RESID 69 (S): H 7.723 7.723 7.494 0.229 RESID 70 (T): N 121.887 121.887 117.894 3.993 RESID 70 (T): HA 3.873 3.873 4.154 -0.281 RESID 70 (T): CA 66.723 66.723 65.544 1.179 RESID 70 (T): CB 68.385 68.385 68.675 -0.290 RESID 70 (T): H 8.827 8.827 8.746 0.081 RESID 71 (M): N 117.344 117.344 120.511 -3.167 RESID 71 (M): HA 4.469 4.469 4.053 0.416 RESID 71 (M): CA 56.260 56.260 59.834 -3.574 RESID 71 (M): CB 31.696 31.696 31.986 -0.290 RESID 71 (M): H 8.454 8.454 8.251 0.203 RESID 72 (G): N 108.884 108.884 103.848 5.036 RESID 72 (G): CA 46.884 46.884 46.344 0.540 RESID 72 (G): H 7.979 7.979 7.685 0.294 RESID 73 (Q): N 121.522 121.522 121.238 0.284 RESID 73 (Q): HA 3.857 3.857 4.121 -0.264 RESID 73 (Q): CA 58.220 58.220 58.174 0.046 RESID 73 (Q): CB 28.309 28.309 28.534 -0.225 RESID 73 (Q): H 7.859 7.859 7.486 0.373 RESID 74 (V): N 121.291 121.291 120.345 0.946 RESID 74 (V): HA 3.359 3.359 3.585 -0.226 RESID 74 (V): CA 67.150 67.150 66.673 0.477 RESID 74 (V): CB 31.249 31.249 31.581 -0.332 RESID 74 (V): H 8.155 8.155 7.897 0.258 RESID 75 (G): N 105.037 105.037 106.133 -1.096 RESID 75 (G): CA 48.385 48.385 47.099 1.286 RESID 75 (G): H 8.154 8.154 7.710 0.444 RESID 76 (R): N 119.292 119.292 120.794 -1.502 RESID 76 (R): HA 3.320 3.320 4.057 -0.737 RESID 76 (R): CA 59.540 59.540 59.949 -0.409 RESID 76 (R): CB 30.130 30.130 30.168 -0.038 RESID 76 (R): H 7.512 7.512 7.489 0.023 RESID 77 (Q): N 118.008 118.008 118.813 -0.805 RESID 77 (Q): HA 3.951 3.951 4.156 -0.205 RESID 77 (Q): CA 58.337 58.337 58.477 -0.140 RESID 77 (Q): CB 27.512 27.512 28.077 -0.565 RESID 77 (Q): H 7.852 7.852 7.739 0.113 RESID 78 (L): N 116.018 116.018 119.843 -3.825 RESID 78 (L): HA 4.078 4.078 3.941 0.137 RESID 78 (L): CA 57.391 57.391 58.033 -0.642 RESID 78 (L): CB 40.999 40.999 41.438 -0.439 RESID 78 (L): H 8.412 8.412 8.553 -0.141 RESID 79 (A): N 120.914 120.914 120.962 -0.048 RESID 79 (A): HA 3.896 3.896 4.150 -0.254 RESID 79 (A): CA 54.789 54.789 55.000 -0.211 RESID 79 (A): CB 17.880 17.880 18.227 -0.347 RESID 79 (A): H 7.789 7.789 8.350 -0.561 RESID 80 (I): N 117.984 117.984 118.085 -0.101 RESID 80 (I): HA 3.895 3.895 3.872 0.023 RESID 80 (I): CA 63.576 63.576 64.630 -1.054 RESID 80 (I): CB 38.607 38.607 38.629 -0.022 RESID 80 (I): H 7.690 7.690 7.531 0.159 RESID 81 (I): HA 3.984 3.984 4.034 -0.050 RESID 81 (I): CA 63.608 63.608 63.673 -0.065 RESID 81 (I): CB 37.587 37.587 37.364 0.224 RESID 81 (I): H 7.910 7.910 8.205 -0.295 RESID 82 (G): CA 45.566 45.566 45.020 0.546 RESID 82 (G): H 7.765 7.765 8.329 -0.564 RESID 83 (D): N 119.914 119.914 122.837 -2.923 RESID 83 (D): HA 4.332 4.332 4.353 -0.021 RESID 83 (D): CA 58.161 58.161 57.514 0.647 RESID 83 (D): CB 41.771 41.771 41.002 0.769 RESID 83 (D): H 7.400 7.400 7.722 -0.322 RESID 84 (D): N 116.566 116.566 119.538 -2.972 RESID 84 (D): HA 4.200 4.200 4.375 -0.175 RESID 84 (D): CA 57.270 57.270 57.352 -0.082 RESID 84 (D): CB 40.593 40.593 40.451 0.142 RESID 84 (D): H 8.523 8.523 8.130 0.393 RESID 85 (I): N 120.454 120.454 119.594 0.860 RESID 85 (I): HA 3.753 3.753 3.799 -0.046 RESID 85 (I): CA 63.782 63.782 64.630 -0.848 RESID 85 (I): CB 37.546 37.546 37.255 0.291 RESID 85 (I): H 7.707 7.707 7.982 -0.275 RESID 86 (N): N 118.583 118.583 119.101 -0.518 RESID 86 (N): HA 4.472 4.472 4.521 -0.049 RESID 86 (N): CA 56.087 56.087 56.413 -0.326 RESID 86 (N): CB 37.614 37.614 38.780 -1.166 RESID 86 (N): H 8.440 8.440 8.270 0.170 RESID 87 (R): N 117.819 117.819 118.572 -0.753 RESID 87 (R): HA 4.043 4.043 4.048 -0.005 RESID 87 (R): CA 59.035 59.035 58.573 0.462 RESID 87 (R): CB 29.845 29.845 29.370 0.475 RESID 87 (R): H 8.214 8.214 7.946 0.268 RESID 88 (R): N 117.971 117.971 120.500 -2.529 RESID 88 (R): HA 3.965 3.965 3.945 0.020 RESID 88 (R): CA 58.161 58.161 59.131 -0.970 RESID 88 (R): CB 30.376 30.376 30.512 -0.136 RESID 88 (R): H 7.438 7.438 8.062 -0.624 RESID 89 (Y): N 114.591 114.591 115.001 -0.410 RESID 89 (Y): HA 4.753 4.753 4.724 0.029 RESID 89 (Y): CA 59.481 59.481 56.849 2.632 RESID 89 (Y): CB 39.610 39.610 37.460 2.150 RESID 89 (Y): H 7.635 7.635 7.918 -0.282 RESID 90 (D): HA 4.820 4.820 4.614 0.206 RESID 90 (D): CA 58.200 58.200 57.291 0.909 RESID 90 (D): CB 41.407 41.407 40.559 0.848 RESID 90 (D): H 8.282 8.282 7.618 0.664 RESID 91 (S): N 115.266 115.266 116.178 -0.912 RESID 91 (S): HA 4.170 4.170 4.381 -0.211 RESID 91 (S): CA 61.780 61.780 61.610 0.170 RESID 91 (S): CB 61.891 61.891 63.323 -1.432 RESID 91 (S): H 8.717 8.717 8.455 0.262 RESID 92 (E): N 122.093 122.093 121.996 0.097 RESID 92 (E): HA 4.056 4.056 4.125 -0.069 RESID 92 (E): CA 58.928 58.928 59.438 -0.510 RESID 92 (E): CB 29.796 29.796 29.360 0.436 RESID 92 (E): H 8.025 8.025 8.839 -0.814 RESID 93 (F): HA 4.171 4.171 4.495 -0.324 RESID 93 (F): CA 60.704 60.704 59.665 1.039 RESID 93 (F): CB 38.780 38.780 40.173 -1.393 RESID 93 (F): H 7.801 7.801 7.678 0.123 RESID 94 (Q): N 118.578 118.578 120.504 -1.926 RESID 94 (Q): HA 3.847 3.847 3.880 -0.033 RESID 94 (Q): CA 59.981 59.981 59.544 0.437 RESID 94 (Q): CB 28.415 28.415 28.718 -0.303 RESID 94 (Q): H 8.609 8.609 7.995 0.614 RESID 95 (T): N 116.128 116.128 116.445 -0.317 RESID 95 (T): HA 3.811 3.811 3.915 -0.104 RESID 95 (T): CA 66.391 66.391 66.674 -0.283 RESID 95 (T): CB 68.361 68.361 68.603 -0.242 RESID 95 (T): H 7.826 7.826 8.414 -0.588 RESID 96 (M): N 120.474 120.474 118.201 2.273 RESID 96 (M): HA 3.933 3.933 3.596 0.337 RESID 96 (M): CA 59.949 59.949 57.905 2.044 RESID 96 (M): CB 33.087 33.087 31.621 1.466 RESID 96 (M): H 7.728 7.728 7.312 0.416 RESID 97 (L): N 118.904 118.904 121.029 -2.125 RESID 97 (L): HA 3.604 3.604 3.615 -0.011 RESID 97 (L): CA 57.771 57.771 57.428 0.343 RESID 97 (L): CB 40.836 40.836 40.933 -0.097 RESID 97 (L): H 8.112 8.112 7.589 0.523 RESID 98 (Q): N 116.798 116.798 117.172 -0.374 RESID 98 (Q): HA 4.003 4.003 4.224 -0.221 RESID 98 (Q): CA 58.337 58.337 58.137 0.200 RESID 98 (Q): CB 27.659 27.659 28.432 -0.773 RESID 98 (Q): H 7.754 7.754 7.924 -0.170 RESID 99 (H): N 115.943 115.943 117.127 -1.184 RESID 99 (H): HA 4.442 4.442 4.288 0.154 RESID 99 (H): CA 57.025 57.025 56.631 0.394 RESID 99 (H): CB 28.848 28.848 30.416 -1.569 RESID 99 (H): H 7.504 7.504 7.675 -0.171 RESID 100 (L): N 121.347 121.347 120.390 0.957 RESID 100 (L): HA 3.803 3.803 3.960 -0.157 RESID 100 (L): CA 56.801 56.801 56.835 -0.034 RESID 100 (L): CB 42.563 42.563 42.596 -0.033 RESID 100 (L): H 8.013 8.013 7.627 0.386 RESID 101 (Q): N 110.029 110.029 114.705 -4.676 RESID 101 (Q): HA 4.003 4.003 4.122 -0.119 RESID 101 (Q): CA 55.685 55.685 55.525 0.160 RESID 101 (Q): CB 27.301 27.301 26.551 0.750 RESID 101 (Q): H 7.763 7.763 7.813 -0.050 RESID 102 (P): HA 4.926 4.926 4.597 0.329 RESID 102 (P): CA 62.372 62.372 62.896 -0.524 RESID 102 (P): CB 31.963 31.963 32.841 -0.878 RESID 103 (T): N 114.119 114.119 107.393 6.726 RESID 103 (T): HA 4.420 4.420 4.535 -0.115 RESID 103 (T): CA 58.716 58.716 59.130 -0.414 RESID 103 (T): CB 72.929 72.929 71.987 0.942 RESID 103 (T): H 9.386 9.386 8.135 1.251 RESID 104 (A): N 120.374 120.374 121.890 -1.516 RESID 104 (A): HA 3.737 3.737 4.117 -0.380 RESID 104 (A): CA 54.782 54.782 53.991 0.791 RESID 104 (A): CB 18.050 18.050 18.304 -0.254 RESID 104 (A): H 8.723 8.723 8.399 0.324 RESID 105 (E): N 113.834 113.834 115.373 -1.539 RESID 105 (E): HA 4.122 4.122 4.369 -0.247 RESID 105 (E): CA 58.707 58.707 58.318 0.389 RESID 105 (E): CB 29.445 29.445 29.613 -0.168 RESID 105 (E): H 7.969 7.969 8.296 -0.327 RESID 106 (N): N 114.135 114.135 117.391 -3.256 RESID 106 (N): HA 4.781 4.781 4.271 0.510 RESID 106 (N): CA 52.222 52.222 52.074 0.148 RESID 106 (N): CB 38.983 38.983 38.248 0.735 RESID 106 (N): H 7.151 7.151 7.791 -0.640 RESID 107 (A): N 121.280 121.280 123.584 -2.304 RESID 107 (A): HA 3.858 3.858 3.955 -0.097 RESID 107 (A): CA 56.988 56.988 55.692 1.296 RESID 107 (A): CB 18.278 18.278 18.634 -0.356 RESID 107 (A): H 7.940 7.940 7.343 0.597 RESID 108 (Y): N 117.339 117.339 115.835 1.504 RESID 108 (Y): HA 3.048 3.048 3.975 -0.927 RESID 108 (Y): CA 60.578 60.578 59.867 0.711 RESID 108 (Y): CB 36.804 36.804 37.045 -0.241 RESID 108 (Y): H 8.783 8.783 7.825 0.958 RESID 109 (E): N 123.316 123.316 120.865 2.451 RESID 109 (E): HA 3.681 3.681 3.721 -0.040 RESID 109 (E): CA 59.152 59.152 58.732 0.420 RESID 109 (E): CB 28.782 28.782 28.756 0.026 RESID 109 (E): H 8.084 8.084 7.405 0.679 RESID 110 (Y): N 117.254 117.254 116.568 0.686 RESID 110 (Y): HA 4.339 4.339 4.425 -0.086 RESID 110 (Y): CA 58.527 58.527 58.164 0.363 RESID 110 (Y): CB 36.323 36.323 38.340 -2.017 RESID 110 (Y): H 8.282 8.282 7.450 0.832 RESID 111 (F): N 119.028 119.028 121.263 -2.235 RESID 111 (F): HA 3.889 3.889 4.188 -0.299 RESID 111 (F): CA 62.350 62.350 61.279 1.071 RESID 111 (F): CB 39.369 39.369 39.048 0.321 RESID 111 (F): H 9.197 9.197 8.872 0.325 RESID 112 (T): N 113.669 113.669 112.116 1.553 RESID 112 (T): HA 3.411 3.411 3.338 0.073 RESID 112 (T): CA 67.185 67.185 66.703 0.482 RESID 112 (T): CB 68.294 68.294 68.374 -0.080 RESID 112 (T): H 8.315 8.315 8.412 -0.097 RESID 113 (K): N 124.090 124.090 121.955 2.135 RESID 113 (K): HA 3.854 3.854 4.029 -0.175 RESID 113 (K): CA 60.416 60.416 59.339 1.077 RESID 113 (K): CB 33.219 33.219 32.237 0.982 RESID 113 (K): H 8.335 8.335 7.251 1.084 RESID 114 (I): N 120.457 120.457 119.654 0.803 RESID 114 (I): HA 3.145 3.145 3.658 -0.513 RESID 114 (I): CA 65.550 65.550 63.260 2.290 RESID 114 (I): CB 37.402 37.402 36.259 1.143 RESID 114 (I): H 8.042 8.042 7.938 0.104 RESID 115 (A): N 121.066 121.066 121.884 -0.818 RESID 115 (A): HA 3.219 3.219 3.987 -0.768 RESID 115 (A): CA 54.940 54.940 55.589 -0.649 RESID 115 (A): CB 16.345 16.345 17.692 -1.347 RESID 115 (A): H 8.208 8.208 8.060 0.147 RESID 116 (T): N 112.803 112.803 114.985 -2.182 RESID 116 (T): HA 3.808 3.808 4.110 -0.302 RESID 116 (T): CA 67.557 67.557 66.129 1.428 RESID 116 (T): CB 68.431 68.431 68.459 -0.028 RESID 116 (T): H 7.893 7.893 7.941 -0.048 RESID 117 (S): N 115.935 115.935 114.862 1.073 RESID 117 (S): HA 4.070 4.070 4.414 -0.344 RESID 117 (S): CA 61.879 61.879 61.573 0.306 RESID 117 (S): CB 62.907 62.907 63.385 -0.478 RESID 117 (S): H 7.139 7.139 7.923 -0.784 RESID 118 (L): N 123.462 123.462 122.166 1.296 RESID 118 (L): HA 3.596 3.596 3.918 -0.322 RESID 118 (L): CA 58.014 58.014 56.989 1.024 RESID 118 (L): CB 41.687 41.687 41.921 -0.234 RESID 118 (L): H 7.844 7.844 7.598 0.246 RESID 119 (F): N 110.270 110.270 114.341 -4.071 RESID 119 (F): HA 4.721 4.721 4.515 0.206 RESID 119 (F): CA 58.698 58.698 57.721 0.977 RESID 119 (F): CB 38.838 38.838 37.912 0.926 RESID 119 (F): H 6.878 6.878 8.298 -1.420 RESID 120 (E): N 123.135 123.135 119.372 3.763 RESID 120 (E): HA 4.016 4.016 4.072 -0.056 RESID 120 (E): CA 59.532 59.532 58.351 1.181 RESID 120 (E): CB 29.337 29.337 29.704 -0.367 RESID 120 (E): H 7.551 7.551 7.535 0.016 RESID 121 (S): N 107.983 107.983 114.229 -6.246 RESID 121 (S): HA 4.522 4.522 4.396 0.126 RESID 121 (S): CA 57.342 57.342 59.586 -2.244 RESID 121 (S): CB 63.353 63.353 64.052 -0.699 RESID 121 (S): H 7.712 7.712 8.107 -0.395 RESID 122 (G): N 110.748 110.748 107.102 3.646 RESID 122 (G): CA 44.419 44.419 44.751 -0.332 RESID 122 (G): H 7.317 7.317 7.762 -0.445 RESID 123 (I): N 117.061 117.061 118.715 -1.654 RESID 123 (I): HA 3.724 3.724 4.153 -0.429 RESID 123 (I): CA 61.383 61.383 60.458 0.925 RESID 123 (I): CB 40.588 40.588 38.654 1.934 RESID 123 (I): H 7.963 7.963 8.219 -0.256 RESID 124 (N): N 117.915 117.915 121.234 -3.319 RESID 124 (N): HA 4.204 4.204 4.732 -0.528 RESID 124 (N): CA 51.886 51.886 52.532 -0.646 RESID 124 (N): CB 39.033 39.033 40.392 -1.359 RESID 124 (N): H 6.434 6.434 7.594 -1.160 RESID 125 (W): N 119.673 119.673 123.343 -3.670 RESID 125 (W): HA 4.470 4.470 4.531 -0.061 RESID 125 (W): CA 61.257 61.257 60.856 0.401 RESID 125 (W): CB 30.287 30.287 29.899 0.388 RESID 125 (W): H 8.824 8.824 9.060 -0.236 RESID 126 (G): N 107.516 107.516 105.674 1.842 RESID 126 (G): CA 48.294 48.294 47.444 0.850 RESID 126 (G): H 9.118 9.118 8.348 0.770 RESID 127 (R): N 119.610 119.610 121.986 -2.376 RESID 127 (R): HA 3.742 3.742 3.989 -0.247 RESID 127 (R): CA 59.551 59.551 59.117 0.433 RESID 127 (R): CB 31.163 31.163 29.843 1.320 RESID 127 (R): H 8.616 8.616 7.346 1.270 RESID 128 (V): N 120.289 120.289 119.613 0.676 RESID 128 (V): HA 3.662 3.662 3.945 -0.283 RESID 128 (V): CA 68.387 68.387 66.807 1.580 RESID 128 (V): CB 31.127 31.127 31.358 -0.231 RESID 128 (V): H 7.762 7.762 8.186 -0.424 RESID 129 (V): N 119.577 119.577 119.696 -0.119 RESID 129 (V): HA 3.449 3.449 3.670 -0.221 RESID 129 (V): CA 67.772 67.772 66.916 0.856 RESID 129 (V): CB 30.918 30.918 31.087 -0.169 RESID 129 (V): H 8.433 8.433 7.934 0.499 RESID 130 (A): N 123.330 123.330 123.029 0.301 RESID 130 (A): HA 4.069 4.069 4.054 0.015 RESID 130 (A): CA 54.978 54.978 55.285 -0.307 RESID 130 (A): CB 17.446 17.446 18.422 -0.976 RESID 130 (A): H 8.766 8.766 7.967 0.799 RESID 131 (L): N 120.040 120.040 119.763 0.277 RESID 131 (L): HA 3.961 3.961 4.526 -0.565 RESID 131 (L): CA 58.353 58.353 58.806 -0.453 RESID 131 (L): CB 40.750 40.750 42.245 -1.496 RESID 131 (L): H 8.178 8.178 8.493 -0.315 RESID 132 (L): N 119.150 119.150 117.147 2.003 RESID 132 (L): HA 3.952 3.952 4.432 -0.480 RESID 132 (L): CA 58.620 58.620 57.672 0.948 RESID 132 (L): CB 38.835 38.835 41.014 -2.179 RESID 132 (L): H 7.927 7.927 7.555 0.372 RESID 133 (G): N 107.066 107.066 108.273 -1.207 RESID 133 (G): CA 48.339 48.339 47.669 0.671 RESID 133 (G): H 8.752 8.752 8.347 0.405 RESID 134 (F): N 123.521 123.521 121.452 2.069 RESID 134 (F): HA 4.601 4.601 4.562 0.039 RESID 134 (F): CA 59.884 59.884 58.441 1.442 RESID 134 (F): CB 38.622 38.622 38.302 0.320 RESID 134 (F): H 8.606 8.606 8.518 0.088 RESID 135 (G): N 106.412 106.412 109.454 -3.042 RESID 135 (G): CA 47.731 47.731 47.207 0.524 RESID 135 (G): H 8.715 8.715 7.875 0.840 RESID 136 (Y): N 121.461 121.461 123.128 -1.667 RESID 136 (Y): HA 4.116 4.116 4.387 -0.271 RESID 136 (Y): CA 61.564 61.564 61.947 -0.383 RESID 136 (Y): CB 38.469 38.469 38.747 -0.278 RESID 136 (Y): H 8.809 8.809 8.121 0.688 RESID 137 (R): N 117.518 117.518 119.896 -2.378 RESID 137 (R): HA 3.647 3.647 4.173 -0.526 RESID 137 (R): CA 58.904 58.904 60.043 -1.139 RESID 137 (R): CB 29.189 29.189 30.350 -1.161 RESID 137 (R): H 8.646 8.646 7.833 0.813 RESID 138 (L): N 121.658 121.658 119.807 1.851 RESID 138 (L): HA 3.905 3.905 4.188 -0.283 RESID 138 (L): CA 58.454 58.454 58.547 -0.093 RESID 138 (L): CB 41.801 41.801 42.207 -0.406 RESID 138 (L): H 9.065 9.065 8.585 0.480 RESID 139 (A): N 120.012 120.012 121.685 -1.673 RESID 139 (A): HA 4.004 4.004 4.144 -0.140 RESID 139 (A): CA 55.174 55.174 55.119 0.055 RESID 139 (A): CB 17.943 17.943 18.326 -0.383 RESID 139 (A): H 8.237 8.237 8.020 0.217 RESID 140 (L): N 119.522 119.522 119.695 -0.173 RESID 140 (L): HA 4.000 4.000 4.017 -0.017 RESID 140 (L): CA 57.805 57.805 57.983 -0.178 RESID 140 (L): CB 42.324 42.324 41.927 0.397 RESID 140 (L): H 8.191 8.191 8.409 -0.218 RESID 141 (H): N 117.834 117.834 118.220 -0.386 RESID 141 (H): HA 4.183 4.183 4.279 -0.096 RESID 141 (H): CA 60.960 60.960 60.546 0.414 RESID 141 (H): CB 31.708 31.708 30.503 1.205 RESID 141 (H): H 8.253 8.253 8.108 0.145 RESID 142 (V): N 113.700 113.700 118.334 -4.634 RESID 142 (V): HA 3.887 3.887 3.833 0.054 RESID 142 (V): CA 65.948 65.948 64.984 0.964 RESID 142 (V): CB 30.264 30.264 32.016 -1.752 RESID 142 (V): H 8.455 8.455 7.630 0.825 RESID 143 (Y): N 123.307 123.307 120.763 2.544 RESID 143 (Y): HA 4.320 4.320 4.137 0.183 RESID 143 (Y): CA 61.934 61.934 60.858 1.076 RESID 143 (Y): CB 38.779 38.779 38.473 0.306 RESID 143 (Y): H 7.750 7.750 8.096 -0.346 RESID 144 (Q): N 118.560 118.560 118.020 0.540 RESID 144 (Q): HA 3.686 3.686 3.860 -0.174 RESID 144 (Q): CA 58.055 58.055 58.634 -0.579 RESID 144 (Q): CB 27.859 27.859 28.331 -0.472 RESID 144 (Q): H 8.486 8.486 8.216 0.270 RESID 145 (H): N 114.312 114.312 114.372 -0.060 RESID 145 (H): HA 4.330 4.330 4.540 -0.210 RESID 145 (H): CA 56.178 56.178 57.161 -0.983 RESID 145 (H): CB 27.751 27.751 31.691 -3.940 RESID 145 (H): H 7.350 7.350 7.556 -0.206 RESID 146 (G): N 106.537 106.537 105.861 0.676 RESID 146 (G): CA 45.715 45.715 45.364 0.351 RESID 146 (G): H 7.471 7.471 7.577 -0.106 RESID 147 (L): N 123.302 123.302 120.499 2.803 RESID 147 (L): HA 4.496 4.496 3.938 0.558 RESID 147 (L): CA 54.259 54.259 56.967 -2.708 RESID 147 (L): CB 41.033 41.033 41.731 -0.698 RESID 147 (L): H 7.933 7.933 8.404 -0.471 RESID 148 (T): HA 4.523 4.523 4.446 0.077 RESID 148 (T): CA 61.027 61.027 63.387 -2.360 RESID 148 (T): CB 70.359 70.359 68.108 2.251 RESID 149 (G): CA 47.016 47.016 44.852 2.164 RESID 149 (G): H 8.458 8.458 8.759 -0.301 RESID 150 (F): N 123.408 123.408 119.415 3.993 RESID 150 (F): HA 4.555 4.555 4.748 -0.193 RESID 150 (F): CA 57.964 57.964 56.590 1.374 RESID 150 (F): CB 42.911 42.911 39.351 3.560 RESID 150 (F): H 9.331 9.331 8.244 1.087 RESID 151 (L): N 123.032 123.032 120.607 2.425 RESID 151 (L): HA 3.859 3.859 4.060 -0.201 RESID 151 (L): CA 58.454 58.454 58.133 0.320 RESID 151 (L): CB 40.948 40.948 40.050 0.898 RESID 151 (L): H 8.470 8.470 7.889 0.581 RESID 152 (G): N 108.386 108.386 104.524 3.862 RESID 152 (G): CA 46.676 46.676 47.180 -0.504 RESID 152 (G): H 8.577 8.577 8.393 0.184 RESID 153 (Q): N 122.055 122.055 120.770 1.285 RESID 153 (Q): HA 3.532 3.532 3.516 0.016 RESID 153 (Q): CA 57.844 57.844 57.669 0.175 RESID 153 (Q): CB 26.442 26.442 27.073 -0.631 RESID 153 (Q): H 7.106 7.106 7.654 -0.548 RESID 154 (V): N 116.706 116.706 119.173 -2.467 RESID 154 (V): HA 2.428 2.428 3.641 -1.213 RESID 154 (V): CA 66.089 66.089 66.329 -0.240 RESID 154 (V): CB 31.463 31.463 30.629 0.834 RESID 154 (V): H 7.033 7.033 8.376 -1.343 RESID 155 (T): N 114.165 114.165 114.624 -0.459 RESID 155 (T): HA 3.317 3.317 3.576 -0.260 RESID 155 (T): CA 67.050 67.050 65.949 1.101 RESID 155 (T): CB 68.307 68.307 68.011 0.296 RESID 155 (T): H 7.860 7.860 8.083 -0.223 RESID 156 (R): N 119.890 119.890 121.211 -1.321 RESID 156 (R): HA 3.769 3.769 3.962 -0.193 RESID 156 (R): CA 58.769 58.769 58.270 0.499 RESID 156 (R): CB 28.693 28.693 29.032 -0.339 RESID 156 (R): H 7.019 7.019 7.801 -0.782 RESID 157 (F): N 118.242 118.242 119.597 -1.355 RESID 157 (F): HA 4.426 4.426 4.384 0.042 RESID 157 (F): CA 56.928 56.928 61.434 -4.506 RESID 157 (F): CB 35.794 35.794 38.241 -2.447 RESID 157 (F): H 8.030 8.030 8.170 -0.140 RESID 158 (V): N 118.961 118.961 119.349 -0.388 RESID 158 (V): HA 3.425 3.425 4.503 -1.078 RESID 158 (V): CA 67.288 67.288 67.903 -0.615 RESID 158 (V): CB 31.554 31.554 31.715 -0.161 RESID 158 (V): H 7.607 7.607 8.206 -0.599 RESID 159 (V): N 119.773 119.773 114.978 4.795 RESID 159 (V): HA 3.358 3.358 3.634 -0.276 RESID 159 (V): CA 67.570 67.570 65.665 1.905 RESID 159 (V): CB 32.355 32.355 31.134 1.221 RESID 159 (V): H 8.039 8.039 7.949 0.090 RESID 160 (D): N 118.382 118.382 122.700 -4.318 RESID 160 (D): HA 4.293 4.293 4.369 -0.076 RESID 160 (D): CA 57.567 57.567 57.446 0.121 RESID 160 (D): CB 41.474 41.474 40.752 0.722 RESID 160 (D): H 8.752 8.752 8.108 0.644 RESID 161 (F): N 119.972 119.972 117.995 1.977 RESID 161 (F): HA 4.175 4.175 4.528 -0.353 RESID 161 (F): CA 62.688 62.688 60.184 2.504 RESID 161 (F): CB 39.789 39.789 39.104 0.685 RESID 161 (F): H 8.558 8.558 8.231 0.327 RESID 162 (M): N 116.261 116.261 119.974 -3.713 RESID 162 (M): HA 3.702 3.702 3.345 0.357 RESID 162 (M): CA 59.342 59.342 58.474 0.868 RESID 162 (M): CB 32.081 32.081 32.411 -0.330 RESID 162 (M): H 8.597 8.597 7.520 1.077 RESID 163 (L): N 119.069 119.069 113.370 5.699 RESID 163 (L): HA 3.952 3.952 4.069 -0.117 RESID 163 (L): CA 57.856 57.856 55.437 2.420 RESID 163 (L): CB 42.236 42.236 41.608 0.628 RESID 163 (L): H 8.291 8.291 7.463 0.828 RESID 164 (H): N 113.591 113.591 115.753 -2.162 RESID 164 (H): HA 4.430 4.430 4.744 -0.314 RESID 164 (H): CA 57.289 57.289 55.828 1.461 RESID 164 (H): CB 28.766 28.766 29.679 -0.913 RESID 164 (H): H 8.111 8.111 7.134 0.977 RESID 165 (H): N 115.730 115.730 116.795 -1.065 RESID 165 (H): HA 4.602 4.602 4.824 -0.222 RESID 165 (H): CA 54.752 54.752 57.152 -2.400 RESID 165 (H): CB 26.766 26.766 32.757 -5.990 RESID 165 (H): H 7.789 7.789 8.017 -0.228 RESID 166 (C): N 109.533 109.533 115.245 -5.712 RESID 166 (C): HA 4.274 4.274 4.317 -0.043 RESID 166 (C): CA 61.452 61.452 60.001 1.451 RESID 166 (C): CB 25.215 25.215 28.878 -3.663 RESID 166 (C): H 7.761 7.761 7.965 -0.204 RESID 167 (I): N 119.980 119.980 122.683 -2.703 RESID 167 (I): HA 3.563 3.563 3.378 0.185 RESID 167 (I): CA 62.212 62.212 64.390 -2.178 RESID 167 (I): CB 35.969 35.969 36.397 -0.428 RESID 167 (I): H 7.574 7.574 8.333 -0.759 RESID 168 (A): N 121.737 121.737 122.206 -0.469 RESID 168 (A): HA 3.775 3.775 3.851 -0.076 RESID 168 (A): CA 55.082 55.082 55.359 -0.277 RESID 168 (A): CB 16.505 16.505 18.157 -1.652 RESID 168 (A): H 7.935 7.935 7.476 0.459 RESID 169 (R): N 118.369 118.369 118.498 -0.129 RESID 169 (R): HA 3.550 3.550 3.947 -0.397 RESID 169 (R): CA 59.581 59.581 58.254 1.327 RESID 169 (R): CB 29.380 29.380 29.253 0.127 RESID 169 (R): H 7.936 7.936 8.286 -0.350 RESID 170 (W): N 121.173 121.173 122.262 -1.089 RESID 170 (W): HA 3.763 3.763 4.162 -0.399 RESID 170 (W): CA 62.080 62.080 61.278 0.802 RESID 170 (W): CB 29.423 29.423 29.131 0.292 RESID 170 (W): H 7.259 7.259 8.178 -0.919 RESID 171 (I): N 117.994 117.994 118.605 -0.611 RESID 171 (I): HA 2.864 2.864 2.956 -0.092 RESID 171 (I): CA 65.347 65.347 64.801 0.546 RESID 171 (I): CB 37.781 37.781 37.480 0.301 RESID 171 (I): H 8.074 8.074 8.564 -0.490 RESID 172 (A): N 123.588 123.588 120.673 2.915 RESID 172 (A): HA 3.506 3.506 3.898 -0.392 RESID 172 (A): CA 55.685 55.685 54.937 0.748 RESID 172 (A): CB 17.050 17.050 18.157 -1.107 RESID 172 (A): H 8.511 8.511 7.844 0.667 RESID 173 (Q): N 117.382 117.382 116.598 0.784 RESID 173 (Q): HA 3.854 3.854 4.002 -0.148 RESID 173 (Q): CA 57.904 57.904 57.796 0.108 RESID 173 (Q): CB 28.141 28.141 28.765 -0.623 RESID 173 (Q): H 7.898 7.898 7.585 0.313 RESID 174 (R): N 116.800 116.800 116.681 0.119 RESID 174 (R): HA 4.097 4.097 4.058 0.039 RESID 174 (R): CA 55.395 55.395 55.659 -0.264 RESID 174 (R): CB 29.652 29.652 30.094 -0.442 RESID 174 (R): H 6.984 6.984 7.460 -0.476 RESID 175 (G): N 104.194 104.194 105.354 -1.160 RESID 175 (G): CA 44.340 44.340 44.518 -0.178 RESID 175 (G): H 7.418 7.418 7.038 0.380 RESID 176 (G): N 107.629 107.629 107.837 -0.208 RESID 176 (G): CA 43.501 43.501 45.017 -1.516 RESID 176 (G): H 8.072 8.072 7.664 0.408 RESID 177 (W): N 117.887 117.887 121.540 -3.653 RESID 177 (W): HA 4.476 4.476 4.813 -0.337 RESID 177 (W): CA 61.083 61.083 59.375 1.708 RESID 177 (W): CB 30.927 30.927 29.521 1.406 RESID 177 (W): H 8.218 8.218 8.778 -0.560 RESID 178 (V): N 112.929 112.929 119.601 -6.672 RESID 178 (V): HA 3.688 3.688 3.799 -0.111 RESID 178 (V): CA 64.680 64.680 64.921 -0.241 RESID 178 (V): CB 31.057 31.057 30.622 0.435 RESID 178 (V): H 8.284 8.284 7.758 0.526 RESID 179 (A): N 125.101 125.101 121.517 3.584 RESID 179 (A): HA 4.009 4.009 4.464 -0.455 RESID 179 (A): CA 54.344 54.344 52.271 2.073 RESID 179 (A): CB 18.555 18.555 18.930 -0.375 RESID 179 (A): H 7.670 7.670 7.701 -0.031 RESID 180 (A): N 119.081 119.081 121.720 -2.639 RESID 180 (A): HA 3.293 3.293 3.674 -0.381 RESID 180 (A): CA 52.783 52.783 53.990 -1.207 RESID 180 (A): CB 18.113 18.113 19.719 -1.606 RESID 180 (A): H 8.058 8.058 7.468 0.590 RESID 181 (L): N 114.169 114.169 112.975 1.194 RESID 181 (L): HA 3.911 3.911 4.323 -0.412 RESID 181 (L): CA 56.128 56.128 55.065 1.063 RESID 181 (L): CB 40.955 40.955 40.427 0.528 RESID 181 (L): H 7.342 7.342 7.865 -0.523 RESID 182 (N): N 115.061 115.061 116.825 -1.764 RESID 182 (N): HA 4.743 4.743 4.756 -0.013 RESID 182 (N): CA 52.508 52.508 52.692 -0.184 RESID 182 (N): CB 39.091 39.091 38.719 0.372 RESID 182 (N): H 7.289 7.289 7.302 -0.013 RESID 183 (L): N 119.889 119.889 118.990 0.899 RESID 183 (L): HA 4.125 4.125 4.571 -0.446 RESID 183 (L): CA 55.201 55.201 54.256 0.945 RESID 183 (L): CB 42.174 42.174 43.282 -1.108 RESID 183 (L): H 7.148 7.148 7.191 -0.043 RESID 184 (G): N 107.883 107.883 108.446 -0.563 RESID 184 (G): CA 45.256 45.256 46.875 -1.619 RESID 184 (G): H 8.486 8.486 8.445 0.041 RESID 185 (N): N 118.093 118.093 123.423 -5.330 RESID 185 (N): HA 4.755 4.755 4.705 0.050 RESID 185 (N): CA 52.812 52.812 52.377 0.435 RESID 185 (N): CB 39.297 39.297 38.572 0.726 RESID 185 (N): H 8.074 8.074 8.526 -0.452 N HA C CA CB H RESID 20 (P): ----- -0.206 ----- 0.506 -0.272 ----- RESID 21 (S): 2.215 -0.660 ----- 0.726 -0.499 -0.030 RESID 22 (A): 0.738 -0.161 ----- 1.128 -1.007 0.393 RESID 23 (S): 0.739 -0.188 ----- -0.184 -1.348 -0.110 RESID 24 (E): 0.380 -0.286 ----- -0.097 1.038 -0.368 RESID 25 (E): -0.169 -0.195 ----- 0.630 0.047 -0.103 RESID 26 (Q): 1.804 -0.466 ----- -0.085 -0.064 0.192 RESID 27 (V): -2.868 0.153 ----- -0.124 0.127 -0.289 RESID 28 (A): 0.661 0.001 ----- 0.871 -0.087 0.249 RESID 29 (Q): 0.628 -0.080 ----- 0.765 0.282 0.185 RESID 30 (D): 1.920 0.162 ----- 0.238 1.636 0.640 RESID 31 (T): -1.850 -0.044 ----- -0.004 -0.349 -0.064 RESID 32 (E): -0.247 -0.313 ----- 1.322 0.053 -0.519 RESID 33 (E): -2.122 -0.115 ----- -0.559 0.086 -0.489 RESID 34 (V): 0.578 -0.524 ----- 1.308 0.891 -0.018 RESID 35 (F): -4.487 0.148 ----- -0.875 -0.110 0.499 RESID 36 (R): -2.483 -0.421 ----- 0.626 -0.398 -0.215 RESID 37 (S): -2.918 -0.147 ----- -0.220 0.003 -0.326 RESID 38 (Y): -1.437 -0.135 ----- 0.704 0.542 0.717 RESID 39 (V): -3.093 0.209 ----- 1.298 0.373 0.559 RESID 40 (F): -2.265 -0.244 ----- 1.035 0.667 -0.542 RESID 41 (Y): -1.342 0.042 ----- 3.226 -0.348 0.375 RESID 42 (R): 2.142 -0.141 ----- -1.333 -2.865 0.691 RESID 43 (H): 0.671 0.045 ----- 1.267 -1.971 0.246 RESID 44 (Q): -2.167 -0.135 ----- -0.767 0.789 -0.272 RESID 45 (Q): 1.132 -0.126 ----- -0.314 -0.663 0.334 RESID 46 (E): 0.148 -0.115 ----- -0.030 -0.097 0.289 RESID 47 (Q): -0.549 -0.192 ----- -0.963 0.173 -0.552 RESID 48 (E): 1.216 -0.176 ----- -0.607 -0.203 -0.156 RESID 49 (A): -1.089 -0.062 ----- -0.186 -0.523 0.007 RESID 50 (E): 0.317 -0.426 ----- 2.070 -1.618 -0.331 RESID 51 (G): 2.460 ----- ----- 1.280 ----- -0.448 RESID 52 (V): 0.607 -0.034 ----- 0.216 0.882 0.238 RESID 53 (A): 3.035 -0.166 ----- 0.030 0.949 -0.199 RESID 54 (A): 1.173 0.433 ----- -0.979 0.320 0.066 RESID 55 (P): ----- -0.137 ----- -0.345 -1.084 ----- RESID 56 (A): 0.441 -0.162 ----- ----- -0.972 0.288 RESID 57 (D): 3.047 0.116 ----- -1.052 2.130 -0.735 RESID 58 (P): ----- -0.312 ----- 0.951 -0.545 ----- RESID 59 (E): ----- 0.114 ----- -1.185 -2.140 ----- RESID 60 (M): ----- -0.425 ----- -0.973 -0.726 -1.515 RESID 61 (V): -4.565 -0.042 ----- -0.597 -0.036 -1.506 RESID 62 (T): -1.086 0.313 ----- -1.849 0.250 -0.320 RESID 63 (L): 1.909 -0.561 ----- 1.715 -0.516 -1.004 RESID 64 (P): ----- -0.171 ----- 0.352 0.117 ----- RESID 65 (L): -0.760 -0.099 ----- -1.236 0.139 -0.070 RESID 66 (Q): 0.226 -0.558 ----- 0.199 -0.530 0.006 RESID 67 (P): ----- -0.337 ----- 0.600 0.096 ----- RESID 68 (S): -1.611 -0.135 ----- -0.765 -0.227 -0.359 RESID 69 (S): 0.085 -0.388 ----- 0.912 -0.076 0.229 RESID 70 (T): 3.993 -0.281 ----- 1.179 -0.290 0.081 RESID 71 (M): -3.167 0.416 ----- -3.574 -0.290 0.203 RESID 72 (G): 5.036 ----- ----- 0.540 ----- 0.294 RESID 73 (Q): 0.284 -0.264 ----- 0.046 -0.225 0.373 RESID 74 (V): 0.946 -0.226 ----- 0.477 -0.332 0.258 RESID 75 (G): -1.096 ----- ----- 1.286 ----- 0.444 RESID 76 (R): -1.502 -0.737 ----- -0.409 -0.038 0.023 RESID 77 (Q): -0.805 -0.205 ----- -0.140 -0.565 0.113 RESID 78 (L): -3.825 0.137 ----- -0.642 -0.439 -0.141 RESID 79 (A): -0.048 -0.254 ----- -0.211 -0.347 -0.561 RESID 80 (I): -0.101 0.023 ----- -1.054 -0.022 0.159 RESID 81 (I): ----- -0.050 ----- -0.065 0.224 -0.295 RESID 82 (G): ----- ----- ----- 0.546 ----- -0.564 RESID 83 (D): -2.923 -0.021 ----- 0.647 0.769 -0.322 RESID 84 (D): -2.972 -0.175 ----- -0.082 0.142 0.393 RESID 85 (I): 0.860 -0.046 ----- -0.848 0.291 -0.275 RESID 86 (N): -0.518 -0.049 ----- -0.326 -1.166 0.170 RESID 87 (R): -0.753 -0.005 ----- 0.462 0.475 0.268 RESID 88 (R): -2.529 0.020 ----- -0.970 -0.136 -0.624 RESID 89 (Y): -0.410 0.029 ----- 2.632 2.150 -0.282 RESID 90 (D): ----- 0.206 ----- 0.909 0.848 0.664 RESID 91 (S): -0.912 -0.211 ----- 0.170 -1.432 0.262 RESID 92 (E): 0.097 -0.069 ----- -0.510 0.436 -0.814 RESID 93 (F): ----- -0.324 ----- 1.039 -1.393 0.123 RESID 94 (Q): -1.926 -0.033 ----- 0.437 -0.303 0.614 RESID 95 (T): -0.317 -0.104 ----- -0.283 -0.242 -0.588 RESID 96 (M): 2.273 0.337 ----- 2.044 1.466 0.416 RESID 97 (L): -2.125 -0.011 ----- 0.343 -0.097 0.523 RESID 98 (Q): -0.374 -0.221 ----- 0.200 -0.773 -0.170 RESID 99 (H): -1.184 0.154 ----- 0.394 -1.569 -0.171 RESID 100 (L): 0.957 -0.157 ----- -0.034 -0.033 0.386 RESID 101 (Q): -4.676 -0.119 ----- 0.160 0.750 -0.050 RESID 102 (P): ----- 0.329 ----- -0.524 -0.878 ----- RESID 103 (T): 6.726 -0.115 ----- -0.414 0.942 1.251 RESID 104 (A): -1.516 -0.380 ----- 0.791 -0.254 0.324 RESID 105 (E): -1.539 -0.247 ----- 0.389 -0.168 -0.327 RESID 106 (N): -3.256 0.510 ----- 0.148 0.735 -0.640 RESID 107 (A): -2.304 -0.097 ----- 1.296 -0.356 0.597 RESID 108 (Y): 1.504 -0.927 ----- 0.711 -0.241 0.958 RESID 109 (E): 2.451 -0.040 ----- 0.420 0.026 0.679 RESID 110 (Y): 0.686 -0.086 ----- 0.363 -2.017 0.832 RESID 111 (F): -2.235 -0.299 ----- 1.071 0.321 0.325 RESID 112 (T): 1.553 0.073 ----- 0.482 -0.080 -0.097 RESID 113 (K): 2.135 -0.175 ----- 1.077 0.982 1.084 RESID 114 (I): 0.803 -0.513 ----- 2.290 1.143 0.104 RESID 115 (A): -0.818 -0.768 ----- -0.649 -1.347 0.147 RESID 116 (T): -2.182 -0.302 ----- 1.428 -0.028 -0.048 RESID 117 (S): 1.073 -0.344 ----- 0.306 -0.478 -0.784 RESID 118 (L): 1.296 -0.322 ----- 1.024 -0.234 0.246 RESID 119 (F): -4.071 0.206 ----- 0.977 0.926 -1.420 RESID 120 (E): 3.763 -0.056 ----- 1.181 -0.367 0.016 RESID 121 (S): -6.246 0.126 ----- -2.244 -0.699 -0.395 RESID 122 (G): 3.646 ----- ----- -0.332 ----- -0.445 RESID 123 (I): -1.654 -0.429 ----- 0.925 1.934 -0.256 RESID 124 (N): -3.319 -0.528 ----- -0.646 -1.359 -1.160 RESID 125 (W): -3.670 -0.061 ----- 0.401 0.388 -0.236 RESID 126 (G): 1.842 ----- ----- 0.850 ----- 0.770 RESID 127 (R): -2.376 -0.247 ----- 0.433 1.320 1.270 RESID 128 (V): 0.676 -0.283 ----- 1.580 -0.231 -0.424 RESID 129 (V): -0.119 -0.221 ----- 0.856 -0.169 0.499 RESID 130 (A): 0.301 0.015 ----- -0.307 -0.976 0.799 RESID 131 (L): 0.277 -0.565 ----- -0.453 -1.496 -0.315 RESID 132 (L): 2.003 -0.480 ----- 0.948 -2.179 0.372 RESID 133 (G): -1.207 ----- ----- 0.671 ----- 0.405 RESID 134 (F): 2.069 0.039 ----- 1.442 0.320 0.088 RESID 135 (G): -3.042 ----- ----- 0.524 ----- 0.840 RESID 136 (Y): -1.667 -0.271 ----- -0.383 -0.278 0.688 RESID 137 (R): -2.378 -0.526 ----- -1.139 -1.161 0.813 RESID 138 (L): 1.851 -0.283 ----- -0.093 -0.406 0.480 RESID 139 (A): -1.673 -0.140 ----- 0.055 -0.383 0.217 RESID 140 (L): -0.173 -0.017 ----- -0.178 0.397 -0.218 RESID 141 (H): -0.386 -0.096 ----- 0.414 1.205 0.145 RESID 142 (V): -4.634 0.054 ----- 0.964 -1.752 0.825 RESID 143 (Y): 2.544 0.183 ----- 1.076 0.306 -0.346 RESID 144 (Q): 0.540 -0.174 ----- -0.579 -0.472 0.270 RESID 145 (H): -0.060 -0.210 ----- -0.983 -3.940 -0.206 RESID 146 (G): 0.676 ----- ----- 0.351 ----- -0.106 RESID 147 (L): 2.803 0.558 ----- -2.708 -0.698 -0.471 RESID 148 (T): ----- 0.077 ----- -2.360 2.251 ----- RESID 149 (G): ----- ----- ----- 2.164 ----- -0.301 RESID 150 (F): 3.993 -0.193 ----- 1.374 3.560 1.087 RESID 151 (L): 2.425 -0.201 ----- 0.320 0.898 0.581 RESID 152 (G): 3.862 ----- ----- -0.504 ----- 0.184 RESID 153 (Q): 1.285 0.016 ----- 0.175 -0.631 -0.548 RESID 154 (V): -2.467 -1.213 ----- -0.240 0.834 -1.343 RESID 155 (T): -0.459 -0.260 ----- 1.101 0.296 -0.223 RESID 156 (R): -1.321 -0.193 ----- 0.499 -0.339 -0.782 RESID 157 (F): -1.355 0.042 ----- -4.506 -2.447 -0.140 RESID 158 (V): -0.388 -1.078 ----- -0.615 -0.161 -0.599 RESID 159 (V): 4.795 -0.276 ----- 1.905 1.221 0.090 RESID 160 (D): -4.318 -0.076 ----- 0.121 0.722 0.644 RESID 161 (F): 1.977 -0.353 ----- 2.504 0.685 0.327 RESID 162 (M): -3.713 0.357 ----- 0.868 -0.330 1.077 RESID 163 (L): 5.699 -0.117 ----- 2.420 0.628 0.828 RESID 164 (H): -2.162 -0.314 ----- 1.461 -0.913 0.977 RESID 165 (H): -1.065 -0.222 ----- -2.400 -5.990 -0.228 RESID 166 (C): -5.712 -0.043 ----- 1.451 -3.663 -0.204 RESID 167 (I): -2.703 0.185 ----- -2.178 -0.428 -0.759 RESID 168 (A): -0.469 -0.076 ----- -0.277 -1.652 0.459 RESID 169 (R): -0.129 -0.397 ----- 1.327 0.127 -0.350 RESID 170 (W): -1.089 -0.399 ----- 0.802 0.292 -0.919 RESID 171 (I): -0.611 -0.092 ----- 0.546 0.301 -0.490 RESID 172 (A): 2.915 -0.392 ----- 0.748 -1.107 0.667 RESID 173 (Q): 0.784 -0.148 ----- 0.108 -0.623 0.313 RESID 174 (R): 0.119 0.039 ----- -0.264 -0.442 -0.476 RESID 175 (G): -1.160 ----- ----- -0.178 ----- 0.380 RESID 176 (G): -0.208 ----- ----- -1.516 ----- 0.408 RESID 177 (W): -3.653 -0.337 ----- 1.708 1.406 -0.560 RESID 178 (V): -6.672 -0.111 ----- -0.241 0.435 0.526 RESID 179 (A): 3.584 -0.455 ----- 2.073 -0.375 -0.031 RESID 180 (A): -2.639 -0.381 ----- -1.207 -1.606 0.590 RESID 181 (L): 1.194 -0.412 ----- 1.063 0.528 -0.523 RESID 182 (N): -1.764 -0.013 ----- -0.184 0.372 -0.013 RESID 183 (L): 0.899 -0.446 ----- 0.945 -1.108 -0.043 RESID 184 (G): -0.563 ----- ----- -1.619 ----- 0.041 RESID 185 (N): -5.330 0.050 ----- 0.435 0.726 -0.452 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 153 Average Difference: 0.342 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 181 Average Difference: 0.113 +/- 0.305 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: 1.137 ppm Count: 166 Average Difference: -0.206 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 153 Average Difference: 0.182 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 159 Average Difference: -0.025 +/- 0.540 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.796 0.038 RESID 19 (L): HA 4.523 4.523 4.838 -0.315 RESID 19 (L): CA 52.690 52.690 53.618 -0.928 RESID 19 (L): CB 41.808 41.808 41.222 0.586 RESID 19 (L): H 8.080 8.080 7.798 0.281 RESID 20 (P): HA 4.353 4.353 4.536 -0.183 RESID 20 (P): CA 62.826 62.826 62.451 0.375 RESID 20 (P): CB 31.969 31.969 32.309 -0.340 RESID 21 (S): N 116.268 116.268 114.645 1.623 RESID 21 (S): HA 4.249 4.249 4.068 0.181 RESID 21 (S): CA 58.338 58.338 59.311 -0.973 RESID 21 (S): CB 63.856 63.856 63.450 0.406 RESID 21 (S): H 8.246 8.246 8.453 -0.207 RESID 22 (A): N 125.246 125.246 123.466 1.780 RESID 22 (A): HA 4.405 4.405 4.541 -0.136 RESID 22 (A): CA 52.086 52.086 51.736 0.350 RESID 22 (A): CB 19.582 19.582 21.727 -2.145 RESID 22 (A): H 8.192 8.192 8.313 -0.121 RESID 23 (S): N 114.236 114.236 117.120 -2.884 RESID 23 (S): HA 4.469 4.469 4.746 -0.277 RESID 23 (S): CA 57.386 57.386 56.613 0.773 RESID 23 (S): CB 64.582 64.582 66.030 -1.448 RESID 23 (S): H 8.081 8.081 8.460 -0.379 RESID 24 (E): N 124.005 124.005 123.478 0.527 RESID 24 (E): HA 3.534 3.534 3.882 -0.348 RESID 24 (E): CA 59.772 59.772 60.668 -0.896 RESID 24 (E): CB 29.798 29.798 29.407 0.391 RESID 24 (E): H 8.702 8.702 9.032 -0.330 RESID 25 (E): N 118.390 118.390 116.825 1.565 RESID 25 (E): HA 3.796 3.796 3.926 -0.130 RESID 25 (E): CA 59.939 59.939 59.308 0.631 RESID 25 (E): CB 29.217 29.217 28.465 0.751 RESID 25 (E): H 8.559 8.559 8.842 -0.283 RESID 26 (Q): N 120.776 120.776 119.569 1.207 RESID 26 (Q): HA 3.916 3.916 4.396 -0.480 RESID 26 (Q): CA 58.343 58.343 58.109 0.234 RESID 26 (Q): CB 28.119 28.119 28.211 -0.092 RESID 26 (Q): H 7.764 7.764 7.591 0.173 RESID 27 (V): N 118.723 118.723 121.108 -2.385 RESID 27 (V): HA 3.933 3.933 3.858 0.075 RESID 27 (V): CA 66.285 66.285 65.903 0.382 RESID 27 (V): CB 31.596 31.596 30.838 0.758 RESID 27 (V): H 8.062 8.062 8.292 -0.230 RESID 28 (A): N 122.902 122.902 122.430 0.472 RESID 28 (A): HA 4.026 4.026 4.006 0.020 RESID 28 (A): CA 56.178 56.178 55.444 0.734 RESID 28 (A): CB 18.463 18.463 18.396 0.067 RESID 28 (A): H 8.412 8.412 8.155 0.257 RESID 29 (Q): N 117.996 117.996 117.479 0.517 RESID 29 (Q): HA 4.084 4.084 4.238 -0.154 RESID 29 (Q): CA 59.063 59.063 58.159 0.904 RESID 29 (Q): CB 28.452 28.452 28.151 0.301 RESID 29 (Q): H 7.900 7.900 7.772 0.128 RESID 30 (D): N 121.907 121.907 120.111 1.796 RESID 30 (D): HA 4.521 4.521 4.343 0.178 RESID 30 (D): CA 57.038 57.038 57.026 0.012 RESID 30 (D): CB 41.939 41.939 40.159 1.780 RESID 30 (D): H 8.888 8.888 8.231 0.657 RESID 31 (T): N 114.861 114.861 116.666 -1.805 RESID 31 (T): HA 3.493 3.493 3.321 0.172 RESID 31 (T): CA 66.946 66.946 67.027 -0.081 RESID 31 (T): CB 68.523 68.523 68.887 -0.364 RESID 31 (T): H 8.069 8.069 7.979 0.090 RESID 32 (E): N 120.848 120.848 120.785 0.063 RESID 32 (E): HA 3.597 3.597 3.892 -0.295 RESID 32 (E): CA 60.899 60.899 59.309 1.590 RESID 32 (E): CB 28.963 28.963 28.704 0.259 RESID 32 (E): H 7.578 7.578 7.777 -0.199 RESID 33 (E): N 117.741 117.741 120.034 -2.293 RESID 33 (E): HA 3.938 3.938 4.035 -0.097 RESID 33 (E): CA 58.768 58.768 59.262 -0.494 RESID 33 (E): CB 29.708 29.708 29.583 0.125 RESID 33 (E): H 7.446 7.446 7.864 -0.418 RESID 34 (V): N 120.239 120.239 119.523 0.716 RESID 34 (V): HA 3.108 3.108 3.613 -0.505 RESID 34 (V): CA 66.979 66.979 66.251 0.728 RESID 34 (V): CB 31.884 31.884 30.886 0.998 RESID 34 (V): H 7.792 7.792 8.106 -0.314 RESID 35 (F): N 117.559 117.559 121.213 -3.654 RESID 35 (F): HA 4.209 4.209 4.014 0.195 RESID 35 (F): CA 61.592 61.592 62.056 -0.464 RESID 35 (F): CB 39.066 39.066 39.014 0.053 RESID 35 (F): H 8.895 8.895 8.414 0.481 RESID 36 (R): N 116.705 116.705 119.076 -2.371 RESID 36 (R): HA 3.555 3.555 3.959 -0.404 RESID 36 (R): CA 59.906 59.906 59.804 0.102 RESID 36 (R): CB 29.654 29.654 30.001 -0.347 RESID 36 (R): H 8.182 8.182 8.311 -0.129 RESID 37 (S): N 112.628 112.628 114.684 -2.056 RESID 37 (S): HA 4.122 4.122 4.245 -0.123 RESID 37 (S): CA 61.258 61.258 61.344 -0.086 RESID 37 (S): CB 63.089 63.089 63.117 -0.028 RESID 37 (S): H 7.845 7.845 8.140 -0.295 RESID 38 (Y): N 122.458 122.458 124.609 -2.151 RESID 38 (Y): HA 3.927 3.927 4.072 -0.145 RESID 38 (Y): CA 62.006 62.006 62.072 -0.066 RESID 38 (Y): CB 38.892 38.892 38.476 0.416 RESID 38 (Y): H 8.793 8.793 7.849 0.944 RESID 39 (V): N 115.951 115.951 117.319 -1.368 RESID 39 (V): HA 3.209 3.209 3.241 -0.032 RESID 39 (V): CA 65.982 65.982 65.725 0.257 RESID 39 (V): CB 30.884 30.884 30.830 0.054 RESID 39 (V): H 8.348 8.348 8.094 0.254 RESID 40 (F): N 119.608 119.608 121.470 -1.862 RESID 40 (F): HA 3.915 3.915 4.173 -0.258 RESID 40 (F): CA 61.651 61.651 61.486 0.165 RESID 40 (F): CB 39.411 39.411 39.291 0.120 RESID 40 (F): H 7.596 7.596 8.066 -0.470 RESID 41 (Y): N 117.686 117.686 118.842 -1.156 RESID 41 (Y): HA 3.818 3.818 3.840 -0.022 RESID 41 (Y): CA 63.446 63.446 60.131 3.315 RESID 41 (Y): CB 37.528 37.528 37.821 -0.293 RESID 41 (Y): H 8.578 8.578 8.111 0.467 RESID 42 (R): N 121.382 121.382 119.451 1.931 RESID 42 (R): HA 3.581 3.581 3.730 -0.149 RESID 42 (R): CA 57.999 57.999 59.517 -1.518 RESID 42 (R): CB 26.992 26.992 29.968 -2.976 RESID 42 (R): H 8.784 8.784 7.980 0.804 RESID 43 (H): N 118.684 118.684 118.717 -0.033 RESID 43 (H): HA 4.291 4.291 4.298 -0.007 RESID 43 (H): CA 60.041 60.041 59.355 0.686 RESID 43 (H): CB 27.938 27.938 29.796 -1.858 RESID 43 (H): H 8.268 8.268 7.832 0.436 RESID 44 (Q): N 117.841 117.841 118.641 -0.800 RESID 44 (Q): HA 3.638 3.638 3.732 -0.094 RESID 44 (Q): CA 58.681 58.681 59.141 -0.460 RESID 44 (Q): CB 28.977 28.977 27.952 1.025 RESID 44 (Q): H 7.722 7.722 7.812 -0.090 RESID 45 (Q): N 117.756 117.756 116.955 0.801 RESID 45 (Q): HA 3.932 3.932 4.001 -0.069 RESID 45 (Q): CA 57.923 57.923 58.480 -0.557 RESID 45 (Q): CB 28.039 28.039 28.883 -0.844 RESID 45 (Q): H 7.808 7.808 7.323 0.485 RESID 46 (E): N 119.876 119.876 119.448 0.428 RESID 46 (E): HA 3.951 3.951 3.873 0.078 RESID 46 (E): CA 58.956 58.956 59.301 -0.345 RESID 46 (E): CB 29.166 29.166 28.658 0.508 RESID 46 (E): H 7.781 7.781 7.612 0.169 RESID 47 (Q): N 118.282 118.282 116.884 1.398 RESID 47 (Q): HA 3.800 3.800 4.175 -0.375 RESID 47 (Q): CA 57.892 57.892 57.804 0.088 RESID 47 (Q): CB 28.662 28.662 28.296 0.366 RESID 47 (Q): H 7.775 7.775 7.583 0.192 RESID 48 (E): N 118.519 118.519 115.668 2.851 RESID 48 (E): HA 4.009 4.009 4.086 -0.077 RESID 48 (E): CA 57.586 57.586 57.949 -0.363 RESID 48 (E): CB 28.922 28.922 29.584 -0.662 RESID 48 (E): H 7.721 7.721 7.917 -0.196 RESID 49 (A): N 121.657 121.657 122.334 -0.677 RESID 49 (A): HA 4.140 4.140 4.255 -0.115 RESID 49 (A): CA 53.389 53.389 53.256 0.133 RESID 49 (A): CB 19.111 19.111 19.973 -0.862 RESID 49 (A): H 7.675 7.675 7.805 -0.130 RESID 50 (E): N 116.803 116.803 115.294 1.509 RESID 50 (E): HA 4.182 4.182 4.534 -0.352 RESID 50 (E): CA 56.420 56.420 55.008 1.412 RESID 50 (E): CB 29.798 29.798 33.714 -3.916 RESID 50 (E): H 8.106 8.106 7.824 0.282 RESID 51 (G): N 109.812 109.812 107.554 2.258 RESID 51 (G): CA 45.739 45.739 45.651 0.088 RESID 51 (G): H 8.060 8.060 8.540 -0.480 RESID 52 (V): N 118.668 118.668 117.015 1.653 RESID 52 (V): HA 4.001 4.001 4.420 -0.419 RESID 52 (V): CA 62.175 62.175 60.525 1.650 RESID 52 (V): CB 32.294 32.294 34.551 -2.257 RESID 52 (V): H 7.718 7.718 7.328 0.390 RESID 53 (A): N 125.624 125.624 122.204 3.420 RESID 53 (A): HA 4.220 4.220 4.074 0.146 RESID 53 (A): CA 51.869 51.869 53.063 -1.194 RESID 53 (A): CB 19.065 19.065 18.262 0.803 RESID 53 (A): H 8.073 8.073 8.764 -0.691 RESID 54 (A): N 123.638 123.638 121.542 2.096 RESID 54 (A): HA 4.472 4.472 5.317 -0.845 RESID 54 (A): CA 49.869 49.869 49.598 0.271 RESID 54 (A): CB 18.488 18.488 20.979 -2.491 RESID 54 (A): H 7.718 7.718 8.124 -0.406 RESID 55 (P): HA 4.292 4.292 4.448 -0.156 RESID 55 (P): CA 62.966 62.966 62.994 -0.028 RESID 55 (P): CB 31.754 31.754 33.591 -1.837 RESID 56 (A): N 124.218 124.218 124.788 -0.570 RESID 56 (A): HA 4.220 4.220 4.302 -0.082 RESID 56 (A): CB 19.119 19.119 19.247 -0.128 RESID 56 (A): H 8.259 8.259 7.882 0.377 RESID 57 (D): N 120.884 120.884 118.851 2.033 RESID 57 (D): HA 4.572 4.572 4.467 0.105 RESID 57 (D): CA 52.742 52.742 54.059 -1.317 RESID 57 (D): CB 41.642 41.642 39.609 2.033 RESID 57 (D): H 7.829 7.829 8.458 -0.629 RESID 58 (P): HA 4.052 4.052 4.371 -0.319 RESID 58 (P): CA 64.128 64.128 63.558 0.570 RESID 58 (P): CB 31.989 31.989 31.619 0.370 RESID 59 (E): HA 4.549 4.549 4.382 0.167 RESID 59 (E): CA 54.266 54.266 56.631 -2.365 RESID 59 (E): CB 29.285 29.285 32.520 -3.235 RESID 60 (M): HA 3.846 3.846 4.274 -0.428 RESID 60 (M): CA 57.219 57.219 58.101 -0.882 RESID 60 (M): CB 31.894 31.894 32.164 -0.270 RESID 60 (M): H 7.070 7.070 8.873 -1.803 RESID 61 (V): N 113.014 113.014 116.186 -3.172 RESID 61 (V): HA 4.051 4.051 3.952 0.099 RESID 61 (V): CA 62.799 62.799 62.994 -0.195 RESID 61 (V): CB 31.993 31.993 31.267 0.726 RESID 61 (V): H 6.833 6.833 8.156 -1.323 RESID 62 (T): N 110.188 110.188 111.433 -1.245 RESID 62 (T): HA 4.230 4.230 3.847 0.383 RESID 62 (T): CA 60.947 60.947 63.107 -2.160 RESID 62 (T): CB 69.192 69.192 68.016 1.176 RESID 62 (T): H 7.101 7.101 7.733 -0.632 RESID 63 (L): N 125.158 125.158 123.917 1.241 RESID 63 (L): HA 4.205 4.205 4.179 0.026 RESID 63 (L): CA 52.688 52.688 54.168 -1.480 RESID 63 (L): CB 42.252 42.252 40.576 1.676 RESID 63 (L): H 7.079 7.079 8.207 -1.128 RESID 64 (P): HA 4.282 4.282 4.372 -0.090 RESID 64 (P): CA 62.613 62.613 62.473 0.140 RESID 64 (P): CB 30.705 30.705 29.921 0.784 RESID 65 (L): N 122.384 122.384 117.434 4.950 RESID 65 (L): HA 4.234 4.234 4.793 -0.559 RESID 65 (L): CA 54.499 54.499 52.334 2.165 RESID 65 (L): CB 43.438 43.438 43.183 0.255 RESID 65 (L): H 7.653 7.653 8.039 -0.386 RESID 66 (Q): N 121.802 121.802 119.664 2.138 RESID 66 (Q): HA 4.209 4.209 4.732 -0.523 RESID 66 (Q): CA 52.783 52.783 52.627 0.156 RESID 66 (Q): CB 28.136 28.136 29.006 -0.870 RESID 66 (Q): H 8.634 8.634 8.589 0.045 RESID 67 (P): HA 4.139 4.139 4.563 -0.424 RESID 67 (P): CA 64.488 64.488 63.941 0.547 RESID 67 (P): CB 32.003 32.003 32.011 -0.008 RESID 68 (S): N 111.024 111.024 113.547 -2.523 RESID 68 (S): HA 4.313 4.313 4.592 -0.279 RESID 68 (S): CA 57.991 57.991 58.007 -0.016 RESID 68 (S): CB 63.252 63.252 63.488 -0.236 RESID 68 (S): H 8.119 8.119 8.031 0.088 RESID 69 (S): N 117.598 117.598 115.562 2.036 RESID 69 (S): HA 4.440 4.440 4.710 -0.270 RESID 69 (S): CA 57.518 57.518 57.100 0.418 RESID 69 (S): CB 64.587 64.587 65.340 -0.753 RESID 69 (S): H 7.723 7.723 7.600 0.123 RESID 70 (T): N 121.887 121.887 118.880 3.007 RESID 70 (T): HA 3.873 3.873 4.067 -0.194 RESID 70 (T): CA 66.723 66.723 65.859 0.864 RESID 70 (T): CB 68.385 68.385 68.983 -0.597 RESID 70 (T): H 8.827 8.827 8.742 0.085 RESID 71 (M): N 117.344 117.344 120.097 -2.753 RESID 71 (M): HA 4.469 4.469 4.151 0.318 RESID 71 (M): CA 56.260 56.260 59.610 -3.350 RESID 71 (M): CB 31.696 31.696 32.050 -0.354 RESID 71 (M): H 8.454 8.454 8.162 0.292 RESID 72 (G): N 108.884 108.884 103.340 5.544 RESID 72 (G): CA 46.884 46.884 46.774 0.110 RESID 72 (G): H 7.979 7.979 8.082 -0.103 RESID 73 (Q): N 121.522 121.522 120.327 1.195 RESID 73 (Q): HA 3.857 3.857 4.311 -0.454 RESID 73 (Q): CA 58.220 58.220 57.275 0.945 RESID 73 (Q): CB 28.309 28.309 28.375 -0.066 RESID 73 (Q): H 7.859 7.859 7.787 0.072 RESID 74 (V): N 121.291 121.291 120.817 0.474 RESID 74 (V): HA 3.359 3.359 3.667 -0.308 RESID 74 (V): CA 67.150 67.150 66.959 0.191 RESID 74 (V): CB 31.249 31.249 31.823 -0.574 RESID 74 (V): H 8.155 8.155 7.880 0.275 RESID 75 (G): N 105.037 105.037 105.817 -0.780 RESID 75 (G): CA 48.385 48.385 47.181 1.204 RESID 75 (G): H 8.154 8.154 7.773 0.381 RESID 76 (R): N 119.292 119.292 120.678 -1.386 RESID 76 (R): HA 3.320 3.320 4.169 -0.849 RESID 76 (R): CA 59.540 59.540 60.023 -0.482 RESID 76 (R): CB 30.130 30.130 30.390 -0.260 RESID 76 (R): H 7.512 7.512 7.619 -0.107 RESID 77 (Q): N 118.008 118.008 118.695 -0.687 RESID 77 (Q): HA 3.951 3.951 4.125 -0.174 RESID 77 (Q): CA 58.337 58.337 58.764 -0.427 RESID 77 (Q): CB 27.512 27.512 27.826 -0.314 RESID 77 (Q): H 7.852 7.852 7.888 -0.036 RESID 78 (L): N 116.018 116.018 119.628 -3.610 RESID 78 (L): HA 4.078 4.078 3.984 0.094 RESID 78 (L): CA 57.391 57.391 57.922 -0.531 RESID 78 (L): CB 40.999 40.999 41.629 -0.630 RESID 78 (L): H 8.412 8.412 8.377 0.035 RESID 79 (A): N 120.914 120.914 119.717 1.197 RESID 79 (A): HA 3.896 3.896 3.950 -0.054 RESID 79 (A): CA 54.789 54.789 54.726 0.063 RESID 79 (A): CB 17.880 17.880 18.244 -0.364 RESID 79 (A): H 7.789 7.789 8.039 -0.250 RESID 80 (I): N 117.984 117.984 118.568 -0.584 RESID 80 (I): HA 3.895 3.895 3.767 0.128 RESID 80 (I): CA 63.576 63.576 64.925 -1.349 RESID 80 (I): CB 38.607 38.607 38.452 0.155 RESID 80 (I): H 7.690 7.690 7.477 0.213 RESID 81 (I): HA 3.984 3.984 3.913 0.071 RESID 81 (I): CA 63.608 63.608 63.742 -0.134 RESID 81 (I): CB 37.587 37.587 37.467 0.120 RESID 81 (I): H 7.910 7.910 7.967 -0.057 RESID 82 (G): CA 45.566 45.566 45.182 0.384 RESID 82 (G): H 7.765 7.765 8.338 -0.573 RESID 83 (D): N 119.914 119.914 122.712 -2.798 RESID 83 (D): HA 4.332 4.332 4.340 -0.008 RESID 83 (D): CA 58.161 58.161 57.814 0.347 RESID 83 (D): CB 41.771 41.771 41.075 0.696 RESID 83 (D): H 7.400 7.400 7.704 -0.304 RESID 84 (D): N 116.566 116.566 119.481 -2.915 RESID 84 (D): HA 4.200 4.200 4.399 -0.199 RESID 84 (D): CA 57.270 57.270 57.278 -0.008 RESID 84 (D): CB 40.593 40.593 40.517 0.076 RESID 84 (D): H 8.523 8.523 7.954 0.569 RESID 85 (I): N 120.454 120.454 118.963 1.491 RESID 85 (I): HA 3.753 3.753 3.818 -0.066 RESID 85 (I): CA 63.782 63.782 64.215 -0.433 RESID 85 (I): CB 37.546 37.546 37.086 0.460 RESID 85 (I): H 7.707 7.707 7.963 -0.256 RESID 86 (N): N 118.583 118.583 119.405 -0.822 RESID 86 (N): HA 4.472 4.472 4.478 -0.006 RESID 86 (N): CA 56.087 56.087 56.676 -0.589 RESID 86 (N): CB 37.614 37.614 38.621 -1.007 RESID 86 (N): H 8.440 8.440 8.376 0.064 RESID 87 (R): N 117.819 117.819 119.387 -1.568 RESID 87 (R): HA 4.043 4.043 3.996 0.047 RESID 87 (R): CA 59.035 59.035 58.694 0.341 RESID 87 (R): CB 29.845 29.845 29.586 0.259 RESID 87 (R): H 8.214 8.214 7.915 0.299 RESID 88 (R): N 117.971 117.971 118.646 -0.675 RESID 88 (R): HA 3.965 3.965 3.952 0.013 RESID 88 (R): CA 58.161 58.161 58.941 -0.780 RESID 88 (R): CB 30.376 30.376 30.526 -0.150 RESID 88 (R): H 7.438 7.438 8.009 -0.571 RESID 89 (Y): N 114.591 114.591 114.722 -0.131 RESID 89 (Y): HA 4.753 4.753 4.627 0.126 RESID 89 (Y): CA 59.481 59.481 59.660 -0.179 RESID 89 (Y): CB 39.610 39.610 39.575 0.035 RESID 89 (Y): H 7.635 7.635 8.133 -0.498 RESID 90 (D): HA 4.820 4.820 4.276 0.544 RESID 90 (D): CA 58.200 58.200 57.018 1.182 RESID 90 (D): CB 41.407 41.407 40.477 0.930 RESID 90 (D): H 8.282 8.282 7.975 0.307 RESID 91 (S): N 115.266 115.266 115.309 -0.043 RESID 91 (S): HA 4.170 4.170 4.143 0.027 RESID 91 (S): CA 61.780 61.780 61.456 0.324 RESID 91 (S): CB 61.891 61.891 63.057 -1.166 RESID 91 (S): H 8.717 8.717 8.184 0.533 RESID 92 (E): N 122.093 122.093 121.026 1.067 RESID 92 (E): HA 4.056 4.056 4.171 -0.115 RESID 92 (E): CA 58.928 58.928 58.491 0.437 RESID 92 (E): CB 29.796 29.796 29.278 0.518 RESID 92 (E): H 8.025 8.025 8.003 0.022 RESID 93 (F): HA 4.171 4.171 4.039 0.132 RESID 93 (F): CA 60.704 60.704 61.794 -1.090 RESID 93 (F): CB 38.780 38.780 39.141 -0.361 RESID 93 (F): H 7.801 7.801 7.741 0.060 RESID 94 (Q): N 118.578 118.578 117.738 0.840 RESID 94 (Q): HA 3.847 3.847 3.718 0.129 RESID 94 (Q): CA 59.981 59.981 59.406 0.575 RESID 94 (Q): CB 28.415 28.415 28.290 0.126 RESID 94 (Q): H 8.609 8.609 8.156 0.453 RESID 95 (T): N 116.128 116.128 116.637 -0.509 RESID 95 (T): HA 3.811 3.811 3.973 -0.162 RESID 95 (T): CA 66.391 66.391 66.446 -0.055 RESID 95 (T): CB 68.361 68.361 68.511 -0.150 RESID 95 (T): H 7.826 7.826 7.531 0.295 RESID 96 (M): N 120.474 120.474 118.617 1.857 RESID 96 (M): HA 3.933 3.933 3.263 0.670 RESID 96 (M): CA 59.949 59.949 57.364 2.585 RESID 96 (M): CB 33.087 33.087 31.543 1.544 RESID 96 (M): H 7.728 7.728 7.454 0.274 RESID 97 (L): N 118.904 118.904 120.800 -1.896 RESID 97 (L): HA 3.604 3.604 3.593 0.011 RESID 97 (L): CA 57.771 57.771 57.403 0.368 RESID 97 (L): CB 40.836 40.836 40.999 -0.163 RESID 97 (L): H 8.112 8.112 7.897 0.215 RESID 98 (Q): N 116.798 116.798 116.948 -0.150 RESID 98 (Q): HA 4.003 4.003 4.116 -0.113 RESID 98 (Q): CA 58.337 58.337 58.357 -0.020 RESID 98 (Q): CB 27.659 27.659 28.750 -1.091 RESID 98 (Q): H 7.754 7.754 7.818 -0.064 RESID 99 (H): N 115.943 115.943 117.640 -1.697 RESID 99 (H): HA 4.442 4.442 4.265 0.177 RESID 99 (H): CA 57.025 57.025 57.168 -0.143 RESID 99 (H): CB 28.848 28.848 30.038 -1.190 RESID 99 (H): H 7.504 7.504 7.475 0.029 RESID 100 (L): N 121.347 121.347 119.696 1.651 RESID 100 (L): HA 3.803 3.803 3.927 -0.124 RESID 100 (L): CA 56.801 56.801 56.762 0.039 RESID 100 (L): CB 42.563 42.563 42.678 -0.115 RESID 100 (L): H 8.013 8.013 7.633 0.380 RESID 101 (Q): N 110.029 110.029 114.773 -4.744 RESID 101 (Q): HA 4.003 4.003 4.056 -0.053 RESID 101 (Q): CA 55.685 55.685 55.507 0.178 RESID 101 (Q): CB 27.301 27.301 26.534 0.767 RESID 101 (Q): H 7.763 7.763 7.747 0.016 RESID 102 (P): HA 4.926 4.926 4.544 0.382 RESID 102 (P): CA 62.372 62.372 63.221 -0.849 RESID 102 (P): CB 31.963 31.963 32.473 -0.510 RESID 103 (T): N 114.119 114.119 107.647 6.472 RESID 103 (T): HA 4.420 4.420 4.502 -0.082 RESID 103 (T): CA 58.716 58.716 59.454 -0.738 RESID 103 (T): CB 72.929 72.929 72.353 0.576 RESID 103 (T): H 9.386 9.386 8.103 1.283 RESID 104 (A): N 120.374 120.374 121.792 -1.418 RESID 104 (A): HA 3.737 3.737 4.004 -0.267 RESID 104 (A): CA 54.782 54.782 54.390 0.392 RESID 104 (A): CB 18.050 18.050 17.871 0.179 RESID 104 (A): H 8.723 8.723 8.390 0.333 RESID 105 (E): N 113.834 113.834 115.856 -2.022 RESID 105 (E): HA 4.122 4.122 4.270 -0.148 RESID 105 (E): CA 58.707 58.707 58.790 -0.083 RESID 105 (E): CB 29.445 29.445 29.262 0.183 RESID 105 (E): H 7.969 7.969 8.483 -0.514 RESID 106 (N): N 114.135 114.135 117.221 -3.086 RESID 106 (N): HA 4.781 4.781 4.260 0.521 RESID 106 (N): CA 52.222 52.222 52.555 -0.333 RESID 106 (N): CB 38.983 38.983 38.505 0.478 RESID 106 (N): H 7.151 7.151 7.682 -0.531 RESID 107 (A): N 121.280 121.280 122.740 -1.460 RESID 107 (A): HA 3.858 3.858 3.999 -0.141 RESID 107 (A): CA 56.988 56.988 55.331 1.657 RESID 107 (A): CB 18.278 18.278 18.575 -0.297 RESID 107 (A): H 7.940 7.940 7.888 0.052 RESID 108 (Y): N 117.339 117.339 115.705 1.634 RESID 108 (Y): HA 3.048 3.048 4.066 -1.018 RESID 108 (Y): CA 60.578 60.578 60.008 0.570 RESID 108 (Y): CB 36.804 36.804 37.114 -0.310 RESID 108 (Y): H 8.783 8.783 7.786 0.997 RESID 109 (E): N 123.316 123.316 121.426 1.890 RESID 109 (E): HA 3.681 3.681 3.779 -0.098 RESID 109 (E): CA 59.152 59.152 58.504 0.648 RESID 109 (E): CB 28.782 28.782 28.375 0.407 RESID 109 (E): H 8.084 8.084 7.508 0.576 RESID 110 (Y): N 117.254 117.254 116.690 0.564 RESID 110 (Y): HA 4.339 4.339 4.404 -0.065 RESID 110 (Y): CA 58.527 58.527 58.234 0.293 RESID 110 (Y): CB 36.323 36.323 38.305 -1.982 RESID 110 (Y): H 8.282 8.282 7.497 0.785 RESID 111 (F): N 119.028 119.028 121.609 -2.581 RESID 111 (F): HA 3.889 3.889 4.164 -0.275 RESID 111 (F): CA 62.350 62.350 61.038 1.312 RESID 111 (F): CB 39.369 39.369 39.011 0.358 RESID 111 (F): H 9.197 9.197 8.836 0.361 RESID 112 (T): N 113.669 113.669 112.721 0.948 RESID 112 (T): HA 3.411 3.411 3.305 0.106 RESID 112 (T): CA 67.185 67.185 66.306 0.879 RESID 112 (T): CB 68.294 68.294 67.981 0.313 RESID 112 (T): H 8.315 8.315 8.435 -0.120 RESID 113 (K): N 124.090 124.090 122.021 2.069 RESID 113 (K): HA 3.854 3.854 4.084 -0.230 RESID 113 (K): CA 60.416 60.416 58.811 1.605 RESID 113 (K): CB 33.219 33.219 32.096 1.123 RESID 113 (K): H 8.335 8.335 7.445 0.890 RESID 114 (I): N 120.457 120.457 119.518 0.939 RESID 114 (I): HA 3.145 3.145 3.642 -0.497 RESID 114 (I): CA 65.550 65.550 63.375 2.175 RESID 114 (I): CB 37.402 37.402 36.203 1.199 RESID 114 (I): H 8.042 8.042 7.925 0.117 RESID 115 (A): N 121.066 121.066 122.852 -1.786 RESID 115 (A): HA 3.219 3.219 3.919 -0.700 RESID 115 (A): CA 54.940 54.940 55.303 -0.363 RESID 115 (A): CB 16.345 16.345 17.245 -0.900 RESID 115 (A): H 8.208 8.208 8.089 0.119 RESID 116 (T): N 112.803 112.803 114.981 -2.178 RESID 116 (T): HA 3.808 3.808 4.248 -0.440 RESID 116 (T): CA 67.557 67.557 66.339 1.218 RESID 116 (T): CB 68.431 68.431 68.414 0.017 RESID 116 (T): H 7.893 7.893 7.783 0.110 RESID 117 (S): N 115.935 115.935 115.767 0.168 RESID 117 (S): HA 4.070 4.070 4.355 -0.285 RESID 117 (S): CA 61.879 61.879 61.382 0.497 RESID 117 (S): CB 62.907 62.907 63.113 -0.206 RESID 117 (S): H 7.139 7.139 7.789 -0.650 RESID 118 (L): N 123.462 123.462 123.334 0.128 RESID 118 (L): HA 3.596 3.596 3.920 -0.324 RESID 118 (L): CA 58.014 58.014 57.716 0.298 RESID 118 (L): CB 41.687 41.687 42.397 -0.710 RESID 118 (L): H 7.844 7.844 7.770 0.074 RESID 119 (F): N 110.270 110.270 112.486 -2.216 RESID 119 (F): HA 4.721 4.721 4.562 0.159 RESID 119 (F): CA 58.698 58.698 57.484 1.214 RESID 119 (F): CB 38.838 38.838 37.720 1.118 RESID 119 (F): H 6.878 6.878 8.527 -1.649 RESID 120 (E): N 123.135 123.135 119.592 3.543 RESID 120 (E): HA 4.016 4.016 4.278 -0.262 RESID 120 (E): CA 59.532 59.532 58.401 1.131 RESID 120 (E): CB 29.337 29.337 29.780 -0.443 RESID 120 (E): H 7.551 7.551 7.834 -0.283 RESID 121 (S): N 107.983 107.983 114.691 -6.708 RESID 121 (S): HA 4.522 4.522 4.428 0.094 RESID 121 (S): CA 57.342 57.342 59.581 -2.239 RESID 121 (S): CB 63.353 63.353 64.123 -0.770 RESID 121 (S): H 7.712 7.712 8.207 -0.495 RESID 122 (G): N 110.748 110.748 107.271 3.477 RESID 122 (G): CA 44.419 44.419 44.820 -0.401 RESID 122 (G): H 7.317 7.317 7.926 -0.609 RESID 123 (I): N 117.061 117.061 118.643 -1.582 RESID 123 (I): HA 3.724 3.724 4.184 -0.460 RESID 123 (I): CA 61.383 61.383 60.446 0.937 RESID 123 (I): CB 40.588 40.588 38.919 1.669 RESID 123 (I): H 7.963 7.963 8.179 -0.216 RESID 124 (N): N 117.915 117.915 122.366 -4.451 RESID 124 (N): HA 4.204 4.204 4.902 -0.698 RESID 124 (N): CA 51.886 51.886 52.464 -0.578 RESID 124 (N): CB 39.033 39.033 41.208 -2.175 RESID 124 (N): H 6.434 6.434 7.865 -1.431 RESID 125 (W): N 119.673 119.673 123.405 -3.732 RESID 125 (W): HA 4.470 4.470 4.549 -0.079 RESID 125 (W): CA 61.257 61.257 61.079 0.178 RESID 125 (W): CB 30.287 30.287 29.567 0.720 RESID 125 (W): H 8.824 8.824 9.096 -0.272 RESID 126 (G): N 107.516 107.516 105.869 1.647 RESID 126 (G): CA 48.294 48.294 47.211 1.083 RESID 126 (G): H 9.118 9.118 8.830 0.288 RESID 127 (R): N 119.610 119.610 121.812 -2.202 RESID 127 (R): HA 3.742 3.742 3.956 -0.214 RESID 127 (R): CA 59.551 59.551 58.851 0.700 RESID 127 (R): CB 31.163 31.163 29.736 1.427 RESID 127 (R): H 8.616 8.616 7.364 1.252 RESID 128 (V): N 120.289 120.289 120.283 0.006 RESID 128 (V): HA 3.662 3.662 4.020 -0.358 RESID 128 (V): CA 68.387 68.387 67.020 1.367 RESID 128 (V): CB 31.127 31.127 31.573 -0.446 RESID 128 (V): H 7.762 7.762 7.997 -0.235 RESID 129 (V): N 119.577 119.577 117.072 2.505 RESID 129 (V): HA 3.449 3.449 3.634 -0.185 RESID 129 (V): CA 67.772 67.772 66.439 1.333 RESID 129 (V): CB 30.918 30.918 30.385 0.533 RESID 129 (V): H 8.433 8.433 8.245 0.188 RESID 130 (A): N 123.330 123.330 123.688 -0.358 RESID 130 (A): HA 4.069 4.069 4.090 -0.021 RESID 130 (A): CA 54.978 54.978 55.262 -0.284 RESID 130 (A): CB 17.446 17.446 18.317 -0.871 RESID 130 (A): H 8.766 8.766 7.997 0.769 RESID 131 (L): N 120.040 120.040 119.867 0.173 RESID 131 (L): HA 3.961 3.961 4.498 -0.537 RESID 131 (L): CA 58.353 58.353 58.211 0.142 RESID 131 (L): CB 40.750 40.750 42.456 -1.706 RESID 131 (L): H 8.178 8.178 7.945 0.233 RESID 132 (L): N 119.150 119.150 117.135 2.015 RESID 132 (L): HA 3.952 3.952 4.167 -0.215 RESID 132 (L): CA 58.620 58.620 57.482 1.138 RESID 132 (L): CB 38.835 38.835 40.790 -1.955 RESID 132 (L): H 7.927 7.927 7.583 0.344 RESID 133 (G): N 107.066 107.066 108.481 -1.415 RESID 133 (G): CA 48.339 48.339 47.769 0.570 RESID 133 (G): H 8.752 8.752 8.334 0.418 RESID 134 (F): N 123.521 123.521 121.362 2.159 RESID 134 (F): HA 4.601 4.601 4.593 0.008 RESID 134 (F): CA 59.884 59.884 58.879 1.005 RESID 134 (F): CB 38.622 38.622 38.252 0.370 RESID 134 (F): H 8.606 8.606 8.444 0.162 RESID 135 (G): N 106.412 106.412 108.913 -2.501 RESID 135 (G): CA 47.731 47.731 47.038 0.693 RESID 135 (G): H 8.715 8.715 7.647 1.068 RESID 136 (Y): N 121.461 121.461 122.822 -1.361 RESID 136 (Y): HA 4.116 4.116 4.160 -0.044 RESID 136 (Y): CA 61.564 61.564 61.006 0.558 RESID 136 (Y): CB 38.469 38.469 38.382 0.087 RESID 136 (Y): H 8.809 8.809 8.030 0.779 RESID 137 (R): N 117.518 117.518 118.207 -0.689 RESID 137 (R): HA 3.647 3.647 3.751 -0.104 RESID 137 (R): CA 58.904 58.904 59.533 -0.630 RESID 137 (R): CB 29.189 29.189 30.129 -0.940 RESID 137 (R): H 8.646 8.646 7.752 0.894 RESID 138 (L): N 121.658 121.658 119.333 2.325 RESID 138 (L): HA 3.905 3.905 4.157 -0.252 RESID 138 (L): CA 58.454 58.454 58.052 0.402 RESID 138 (L): CB 41.801 41.801 42.110 -0.309 RESID 138 (L): H 9.065 9.065 8.093 0.972 RESID 139 (A): N 120.012 120.012 119.624 0.388 RESID 139 (A): HA 4.004 4.004 4.441 -0.437 RESID 139 (A): CA 55.174 55.174 54.503 0.671 RESID 139 (A): CB 17.943 17.943 19.284 -1.341 RESID 139 (A): H 8.237 8.237 7.790 0.447 RESID 140 (L): N 119.522 119.522 118.485 1.037 RESID 140 (L): HA 4.000 4.000 4.132 -0.132 RESID 140 (L): CA 57.805 57.805 56.930 0.875 RESID 140 (L): CB 42.324 42.324 42.067 0.257 RESID 140 (L): H 8.191 8.191 7.935 0.256 RESID 141 (H): N 117.834 117.834 116.250 1.584 RESID 141 (H): HA 4.183 4.183 4.671 -0.488 RESID 141 (H): CA 60.960 60.960 58.188 2.772 RESID 141 (H): CB 31.708 31.708 30.603 1.105 RESID 141 (H): H 8.253 8.253 8.147 0.106 RESID 142 (V): N 113.700 113.700 113.864 -0.164 RESID 142 (V): HA 3.887 3.887 4.418 -0.531 RESID 142 (V): CA 65.948 65.948 62.801 3.147 RESID 142 (V): CB 30.264 30.264 33.532 -3.268 RESID 142 (V): H 8.455 8.455 7.343 1.112 RESID 143 (Y): N 123.307 123.307 120.891 2.416 RESID 143 (Y): HA 4.320 4.320 4.186 0.134 RESID 143 (Y): CA 61.934 61.934 60.812 1.122 RESID 143 (Y): CB 38.779 38.779 37.208 1.571 RESID 143 (Y): H 7.750 7.750 8.394 -0.644 RESID 144 (Q): N 118.560 118.560 117.124 1.436 RESID 144 (Q): HA 3.686 3.686 3.404 0.282 RESID 144 (Q): CA 58.055 58.055 57.579 0.476 RESID 144 (Q): CB 27.859 27.859 28.095 -0.236 RESID 144 (Q): H 8.486 8.486 8.135 0.351 RESID 145 (H): N 114.312 114.312 117.616 -3.304 RESID 145 (H): HA 4.330 4.330 4.389 -0.059 RESID 145 (H): CA 56.178 56.178 56.662 -0.484 RESID 145 (H): CB 27.751 27.751 30.960 -3.209 RESID 145 (H): H 7.350 7.350 7.720 -0.370 RESID 146 (G): N 106.537 106.537 107.359 -0.822 RESID 146 (G): CA 45.715 45.715 44.747 0.968 RESID 146 (G): H 7.471 7.471 7.412 0.059 RESID 147 (L): N 123.302 123.302 119.679 3.623 RESID 147 (L): HA 4.496 4.496 4.500 -0.004 RESID 147 (L): CA 54.259 54.259 54.129 0.130 RESID 147 (L): CB 41.033 41.033 42.652 -1.619 RESID 147 (L): H 7.933 7.933 7.611 0.322 RESID 148 (T): HA 4.523 4.523 4.268 0.255 RESID 148 (T): CA 61.027 61.027 63.593 -2.566 RESID 148 (T): CB 70.359 70.359 68.751 1.608 RESID 149 (G): CA 47.016 47.016 44.887 2.129 RESID 149 (G): H 8.458 8.458 8.585 -0.127 RESID 150 (F): N 123.408 123.408 120.231 3.177 RESID 150 (F): HA 4.555 4.555 4.766 -0.211 RESID 150 (F): CA 57.964 57.964 56.483 1.481 RESID 150 (F): CB 42.911 42.911 40.038 2.873 RESID 150 (F): H 9.331 9.331 8.050 1.281 RESID 151 (L): N 123.032 123.032 120.965 2.067 RESID 151 (L): HA 3.859 3.859 3.995 -0.136 RESID 151 (L): CA 58.454 58.454 58.419 0.035 RESID 151 (L): CB 40.948 40.948 40.264 0.684 RESID 151 (L): H 8.470 8.470 7.953 0.517 RESID 152 (G): N 108.386 108.386 104.599 3.787 RESID 152 (G): CA 46.676 46.676 47.160 -0.484 RESID 152 (G): H 8.577 8.577 8.452 0.125 RESID 153 (Q): N 122.055 122.055 120.570 1.485 RESID 153 (Q): HA 3.532 3.532 3.568 -0.036 RESID 153 (Q): CA 57.844 57.844 58.628 -0.784 RESID 153 (Q): CB 26.442 26.442 27.757 -1.315 RESID 153 (Q): H 7.106 7.106 7.638 -0.532 RESID 154 (V): N 116.706 116.706 119.096 -2.390 RESID 154 (V): HA 2.428 2.428 3.534 -1.106 RESID 154 (V): CA 66.089 66.089 66.346 -0.257 RESID 154 (V): CB 31.463 31.463 30.768 0.695 RESID 154 (V): H 7.033 7.033 8.248 -1.215 RESID 155 (T): N 114.165 114.165 115.190 -1.025 RESID 155 (T): HA 3.317 3.317 3.108 0.209 RESID 155 (T): CA 67.050 67.050 66.467 0.583 RESID 155 (T): CB 68.307 68.307 68.133 0.174 RESID 155 (T): H 7.860 7.860 8.001 -0.141 RESID 156 (R): N 119.890 119.890 121.018 -1.128 RESID 156 (R): HA 3.769 3.769 3.900 -0.131 RESID 156 (R): CA 58.769 58.769 58.421 0.348 RESID 156 (R): CB 28.693 28.693 29.069 -0.376 RESID 156 (R): H 7.019 7.019 7.742 -0.723 RESID 157 (F): N 118.242 118.242 120.207 -1.965 RESID 157 (F): HA 4.426 4.426 4.254 0.172 RESID 157 (F): CA 56.928 56.928 61.517 -4.589 RESID 157 (F): CB 35.794 35.794 38.146 -2.352 RESID 157 (F): H 8.030 8.030 8.241 -0.211 RESID 158 (V): N 118.961 118.961 119.009 -0.048 RESID 158 (V): HA 3.425 3.425 3.982 -0.557 RESID 158 (V): CA 67.288 67.288 66.733 0.555 RESID 158 (V): CB 31.554 31.554 30.851 0.703 RESID 158 (V): H 7.607 7.607 7.945 -0.338 RESID 159 (V): N 119.773 119.773 120.361 -0.588 RESID 159 (V): HA 3.358 3.358 3.668 -0.310 RESID 159 (V): CA 67.570 67.570 66.315 1.255 RESID 159 (V): CB 32.355 32.355 31.479 0.876 RESID 159 (V): H 8.039 8.039 7.828 0.211 RESID 160 (D): N 118.382 118.382 121.229 -2.847 RESID 160 (D): HA 4.293 4.293 4.342 -0.049 RESID 160 (D): CA 57.567 57.567 57.990 -0.423 RESID 160 (D): CB 41.474 41.474 40.641 0.833 RESID 160 (D): H 8.752 8.752 8.321 0.431 RESID 161 (F): N 119.972 119.972 120.629 -0.657 RESID 161 (F): HA 4.175 4.175 4.347 -0.172 RESID 161 (F): CA 62.688 62.688 60.872 1.816 RESID 161 (F): CB 39.789 39.789 39.464 0.326 RESID 161 (F): H 8.558 8.558 8.327 0.231 RESID 162 (M): N 116.261 116.261 121.052 -4.791 RESID 162 (M): HA 3.702 3.702 3.833 -0.131 RESID 162 (M): CA 59.342 59.342 59.231 0.111 RESID 162 (M): CB 32.081 32.081 32.765 -0.684 RESID 162 (M): H 8.597 8.597 8.169 0.428 RESID 163 (L): N 119.069 119.069 114.180 4.889 RESID 163 (L): HA 3.952 3.952 4.093 -0.141 RESID 163 (L): CA 57.856 57.856 55.518 2.338 RESID 163 (L): CB 42.236 42.236 41.839 0.397 RESID 163 (L): H 8.291 8.291 7.818 0.473 RESID 164 (H): N 113.591 113.591 115.985 -2.394 RESID 164 (H): HA 4.430 4.430 4.659 -0.229 RESID 164 (H): CA 57.289 57.289 55.889 1.400 RESID 164 (H): CB 28.766 28.766 30.003 -1.237 RESID 164 (H): H 8.111 8.111 7.435 0.676 RESID 165 (H): N 115.730 115.730 117.698 -1.968 RESID 165 (H): HA 4.602 4.602 4.570 0.032 RESID 165 (H): CA 54.752 54.752 55.783 -1.031 RESID 165 (H): CB 26.766 26.766 29.709 -2.942 RESID 165 (H): H 7.789 7.789 7.585 0.204 RESID 166 (C): N 109.533 109.533 116.881 -7.348 RESID 166 (C): HA 4.274 4.274 3.977 0.297 RESID 166 (C): CA 61.452 61.452 60.456 0.996 RESID 166 (C): CB 25.215 25.215 26.745 -1.530 RESID 166 (C): H 7.761 7.761 8.449 -0.688 RESID 167 (I): N 119.980 119.980 119.865 0.115 RESID 167 (I): HA 3.563 3.563 3.879 -0.316 RESID 167 (I): CA 62.212 62.212 62.619 -0.407 RESID 167 (I): CB 35.969 35.969 36.343 -0.374 RESID 167 (I): H 7.574 7.574 7.589 -0.015 RESID 168 (A): N 121.737 121.737 123.735 -1.998 RESID 168 (A): HA 3.775 3.775 3.946 -0.171 RESID 168 (A): CA 55.082 55.082 55.471 -0.389 RESID 168 (A): CB 16.505 16.505 17.883 -1.378 RESID 168 (A): H 7.935 7.935 7.727 0.208 RESID 169 (R): N 118.369 118.369 118.687 -0.318 RESID 169 (R): HA 3.550 3.550 3.994 -0.444 RESID 169 (R): CA 59.581 59.581 59.510 0.071 RESID 169 (R): CB 29.380 29.380 29.785 -0.405 RESID 169 (R): H 7.936 7.936 8.522 -0.586 RESID 170 (W): N 121.173 121.173 121.054 0.119 RESID 170 (W): HA 3.763 3.763 4.198 -0.435 RESID 170 (W): CA 62.080 62.080 60.918 1.162 RESID 170 (W): CB 29.423 29.423 29.258 0.165 RESID 170 (W): H 7.259 7.259 7.391 -0.132 RESID 171 (I): N 117.994 117.994 118.653 -0.659 RESID 171 (I): HA 2.864 2.864 2.929 -0.065 RESID 171 (I): CA 65.347 65.347 64.857 0.490 RESID 171 (I): CB 37.781 37.781 37.482 0.299 RESID 171 (I): H 8.074 8.074 8.170 -0.096 RESID 172 (A): N 123.588 123.588 120.875 2.713 RESID 172 (A): HA 3.506 3.506 3.892 -0.386 RESID 172 (A): CA 55.685 55.685 54.919 0.766 RESID 172 (A): CB 17.050 17.050 18.303 -1.253 RESID 172 (A): H 8.511 8.511 7.889 0.622 RESID 173 (Q): N 117.382 117.382 115.985 1.397 RESID 173 (Q): HA 3.854 3.854 3.969 -0.115 RESID 173 (Q): CA 57.904 57.904 57.632 0.272 RESID 173 (Q): CB 28.141 28.141 28.671 -0.530 RESID 173 (Q): H 7.898 7.898 7.634 0.264 RESID 174 (R): N 116.800 116.800 116.125 0.675 RESID 174 (R): HA 4.097 4.097 4.071 0.026 RESID 174 (R): CA 55.395 55.395 55.937 -0.542 RESID 174 (R): CB 29.652 29.652 30.169 -0.517 RESID 174 (R): H 6.984 6.984 7.413 -0.429 RESID 175 (G): N 104.194 104.194 105.052 -0.858 RESID 175 (G): CA 44.340 44.340 44.536 -0.196 RESID 175 (G): H 7.418 7.418 7.088 0.330 RESID 176 (G): N 107.629 107.629 107.744 -0.115 RESID 176 (G): CA 43.501 43.501 44.715 -1.214 RESID 176 (G): H 8.072 8.072 7.656 0.416 RESID 177 (W): N 117.887 117.887 121.771 -3.884 RESID 177 (W): HA 4.476 4.476 4.564 -0.088 RESID 177 (W): CA 61.083 61.083 60.506 0.577 RESID 177 (W): CB 30.927 30.927 29.339 1.588 RESID 177 (W): H 8.218 8.218 8.884 -0.666 RESID 178 (V): N 112.929 112.929 118.766 -5.837 RESID 178 (V): HA 3.688 3.688 3.828 -0.140 RESID 178 (V): CA 64.680 64.680 64.770 -0.090 RESID 178 (V): CB 31.057 31.057 31.064 -0.007 RESID 178 (V): H 8.284 8.284 7.961 0.323 RESID 179 (A): N 125.101 125.101 121.770 3.331 RESID 179 (A): HA 4.009 4.009 4.415 -0.406 RESID 179 (A): CA 54.344 54.344 53.483 0.861 RESID 179 (A): CB 18.555 18.555 18.553 0.002 RESID 179 (A): H 7.670 7.670 8.277 -0.607 RESID 180 (A): N 119.081 119.081 121.648 -2.567 RESID 180 (A): HA 3.293 3.293 3.978 -0.685 RESID 180 (A): CA 52.783 52.783 53.537 -0.754 RESID 180 (A): CB 18.113 18.113 18.333 -0.220 RESID 180 (A): H 8.058 8.058 7.589 0.469 RESID 181 (L): N 114.169 114.169 114.047 0.122 RESID 181 (L): HA 3.911 3.911 4.244 -0.333 RESID 181 (L): CA 56.128 56.128 56.814 -0.686 RESID 181 (L): CB 40.955 40.955 41.685 -0.730 RESID 181 (L): H 7.342 7.342 7.533 -0.191 RESID 182 (N): N 115.061 115.061 115.725 -0.664 RESID 182 (N): HA 4.743 4.743 4.742 0.001 RESID 182 (N): CA 52.508 52.508 52.747 -0.239 RESID 182 (N): CB 39.091 39.091 40.166 -1.075 RESID 182 (N): H 7.289 7.289 7.601 -0.312 RESID 183 (L): N 119.889 119.889 120.432 -0.543 RESID 183 (L): HA 4.125 4.125 4.054 0.071 RESID 183 (L): CA 55.201 55.201 56.204 -1.003 RESID 183 (L): CB 42.174 42.174 41.808 0.366 RESID 183 (L): H 7.148 7.148 7.208 -0.060 RESID 184 (G): N 107.883 107.883 107.161 0.722 RESID 184 (G): CA 45.256 45.256 46.761 -1.504 RESID 184 (G): H 8.486 8.486 8.481 0.005 RESID 185 (N): N 118.093 118.093 122.706 -4.613 RESID 185 (N): HA 4.755 4.755 4.889 -0.134 RESID 185 (N): CA 52.812 52.812 52.372 0.440 RESID 185 (N): CB 39.297 39.297 39.421 -0.124 RESID 185 (N): H 8.074 8.074 8.463 -0.389 N HA C CA CB H RESID 20 (P): ----- -0.183 ----- 0.375 -0.340 ----- RESID 21 (S): 1.623 0.181 ----- -0.973 0.406 -0.207 RESID 22 (A): 1.780 -0.136 ----- 0.350 -2.145 -0.121 RESID 23 (S): -2.884 -0.277 ----- 0.773 -1.448 -0.379 RESID 24 (E): 0.527 -0.348 ----- -0.896 0.391 -0.330 RESID 25 (E): 1.565 -0.130 ----- 0.631 0.751 -0.283 RESID 26 (Q): 1.207 -0.480 ----- 0.234 -0.092 0.173 RESID 27 (V): -2.385 0.075 ----- 0.382 0.758 -0.230 RESID 28 (A): 0.472 0.020 ----- 0.734 0.067 0.257 RESID 29 (Q): 0.517 -0.154 ----- 0.904 0.301 0.128 RESID 30 (D): 1.796 0.178 ----- 0.012 1.780 0.657 RESID 31 (T): -1.805 0.172 ----- -0.081 -0.364 0.090 RESID 32 (E): 0.063 -0.295 ----- 1.590 0.259 -0.199 RESID 33 (E): -2.293 -0.097 ----- -0.494 0.125 -0.418 RESID 34 (V): 0.716 -0.505 ----- 0.728 0.998 -0.314 RESID 35 (F): -3.654 0.195 ----- -0.464 0.053 0.481 RESID 36 (R): -2.371 -0.404 ----- 0.102 -0.347 -0.129 RESID 37 (S): -2.056 -0.123 ----- -0.086 -0.028 -0.295 RESID 38 (Y): -2.151 -0.145 ----- -0.066 0.416 0.944 RESID 39 (V): -1.368 -0.032 ----- 0.257 0.054 0.254 RESID 40 (F): -1.862 -0.258 ----- 0.165 0.120 -0.470 RESID 41 (Y): -1.156 -0.022 ----- 3.315 -0.293 0.467 RESID 42 (R): 1.931 -0.149 ----- -1.518 -2.976 0.804 RESID 43 (H): -0.033 -0.007 ----- 0.686 -1.858 0.436 RESID 44 (Q): -0.800 -0.094 ----- -0.460 1.025 -0.090 RESID 45 (Q): 0.801 -0.069 ----- -0.557 -0.844 0.485 RESID 46 (E): 0.428 0.078 ----- -0.345 0.508 0.169 RESID 47 (Q): 1.398 -0.375 ----- 0.088 0.366 0.192 RESID 48 (E): 2.851 -0.077 ----- -0.363 -0.662 -0.196 RESID 49 (A): -0.677 -0.115 ----- 0.133 -0.862 -0.130 RESID 50 (E): 1.509 -0.352 ----- 1.412 -3.916 0.282 RESID 51 (G): 2.258 ----- ----- 0.088 ----- -0.480 RESID 52 (V): 1.653 -0.419 ----- 1.650 -2.257 0.390 RESID 53 (A): 3.420 0.146 ----- -1.194 0.803 -0.691 RESID 54 (A): 2.096 -0.845 ----- 0.271 -2.491 -0.406 RESID 55 (P): ----- -0.156 ----- -0.028 -1.837 ----- RESID 56 (A): -0.570 -0.082 ----- ----- -0.128 0.377 RESID 57 (D): 2.033 0.105 ----- -1.317 2.033 -0.629 RESID 58 (P): ----- -0.319 ----- 0.570 0.370 ----- RESID 59 (E): ----- 0.167 ----- -2.365 -3.235 ----- RESID 60 (M): ----- -0.428 ----- -0.882 -0.270 -1.803 RESID 61 (V): -3.172 0.099 ----- -0.195 0.726 -1.323 RESID 62 (T): -1.245 0.383 ----- -2.160 1.176 -0.632 RESID 63 (L): 1.241 0.026 ----- -1.480 1.676 -1.128 RESID 64 (P): ----- -0.090 ----- 0.140 0.784 ----- RESID 65 (L): 4.950 -0.559 ----- 2.165 0.255 -0.386 RESID 66 (Q): 2.138 -0.523 ----- 0.156 -0.870 0.045 RESID 67 (P): ----- -0.424 ----- 0.547 -0.008 ----- RESID 68 (S): -2.523 -0.279 ----- -0.016 -0.236 0.088 RESID 69 (S): 2.036 -0.270 ----- 0.418 -0.753 0.123 RESID 70 (T): 3.007 -0.194 ----- 0.864 -0.597 0.085 RESID 71 (M): -2.753 0.318 ----- -3.350 -0.354 0.292 RESID 72 (G): 5.544 ----- ----- 0.110 ----- -0.103 RESID 73 (Q): 1.195 -0.454 ----- 0.945 -0.066 0.072 RESID 74 (V): 0.474 -0.308 ----- 0.191 -0.574 0.275 RESID 75 (G): -0.780 ----- ----- 1.204 ----- 0.381 RESID 76 (R): -1.386 -0.849 ----- -0.482 -0.260 -0.107 RESID 77 (Q): -0.687 -0.174 ----- -0.427 -0.314 -0.036 RESID 78 (L): -3.610 0.094 ----- -0.531 -0.630 0.035 RESID 79 (A): 1.197 -0.054 ----- 0.063 -0.364 -0.250 RESID 80 (I): -0.584 0.128 ----- -1.349 0.155 0.213 RESID 81 (I): ----- 0.071 ----- -0.134 0.120 -0.057 RESID 82 (G): ----- ----- ----- 0.384 ----- -0.573 RESID 83 (D): -2.798 -0.008 ----- 0.347 0.696 -0.304 RESID 84 (D): -2.915 -0.199 ----- -0.008 0.076 0.569 RESID 85 (I): 1.491 -0.066 ----- -0.433 0.460 -0.256 RESID 86 (N): -0.822 -0.006 ----- -0.589 -1.007 0.064 RESID 87 (R): -1.568 0.047 ----- 0.341 0.259 0.299 RESID 88 (R): -0.675 0.013 ----- -0.780 -0.150 -0.571 RESID 89 (Y): -0.131 0.126 ----- -0.179 0.035 -0.498 RESID 90 (D): ----- 0.544 ----- 1.182 0.930 0.307 RESID 91 (S): -0.043 0.027 ----- 0.324 -1.166 0.533 RESID 92 (E): 1.067 -0.115 ----- 0.437 0.518 0.022 RESID 93 (F): ----- 0.132 ----- -1.090 -0.361 0.060 RESID 94 (Q): 0.840 0.129 ----- 0.575 0.126 0.453 RESID 95 (T): -0.509 -0.162 ----- -0.055 -0.150 0.295 RESID 96 (M): 1.857 0.670 ----- 2.585 1.544 0.274 RESID 97 (L): -1.896 0.011 ----- 0.368 -0.163 0.215 RESID 98 (Q): -0.150 -0.113 ----- -0.020 -1.091 -0.064 RESID 99 (H): -1.697 0.177 ----- -0.143 -1.190 0.029 RESID 100 (L): 1.651 -0.124 ----- 0.039 -0.115 0.380 RESID 101 (Q): -4.744 -0.053 ----- 0.178 0.767 0.016 RESID 102 (P): ----- 0.382 ----- -0.849 -0.510 ----- RESID 103 (T): 6.472 -0.082 ----- -0.738 0.576 1.283 RESID 104 (A): -1.418 -0.267 ----- 0.392 0.179 0.333 RESID 105 (E): -2.022 -0.148 ----- -0.083 0.183 -0.514 RESID 106 (N): -3.086 0.521 ----- -0.333 0.478 -0.531 RESID 107 (A): -1.460 -0.141 ----- 1.657 -0.297 0.052 RESID 108 (Y): 1.634 -1.018 ----- 0.570 -0.310 0.997 RESID 109 (E): 1.890 -0.098 ----- 0.648 0.407 0.576 RESID 110 (Y): 0.564 -0.065 ----- 0.293 -1.982 0.785 RESID 111 (F): -2.581 -0.275 ----- 1.312 0.358 0.361 RESID 112 (T): 0.948 0.106 ----- 0.879 0.313 -0.120 RESID 113 (K): 2.069 -0.230 ----- 1.605 1.123 0.890 RESID 114 (I): 0.939 -0.497 ----- 2.175 1.199 0.117 RESID 115 (A): -1.786 -0.700 ----- -0.363 -0.900 0.119 RESID 116 (T): -2.178 -0.440 ----- 1.218 0.017 0.110 RESID 117 (S): 0.168 -0.285 ----- 0.497 -0.206 -0.650 RESID 118 (L): 0.128 -0.324 ----- 0.298 -0.710 0.074 RESID 119 (F): -2.216 0.159 ----- 1.214 1.118 -1.649 RESID 120 (E): 3.543 -0.262 ----- 1.131 -0.443 -0.283 RESID 121 (S): -6.708 0.094 ----- -2.239 -0.770 -0.495 RESID 122 (G): 3.477 ----- ----- -0.401 ----- -0.609 RESID 123 (I): -1.582 -0.460 ----- 0.937 1.669 -0.216 RESID 124 (N): -4.451 -0.698 ----- -0.578 -2.175 -1.431 RESID 125 (W): -3.732 -0.079 ----- 0.178 0.720 -0.272 RESID 126 (G): 1.647 ----- ----- 1.083 ----- 0.288 RESID 127 (R): -2.202 -0.214 ----- 0.700 1.427 1.252 RESID 128 (V): 0.006 -0.358 ----- 1.367 -0.446 -0.235 RESID 129 (V): 2.505 -0.185 ----- 1.333 0.533 0.188 RESID 130 (A): -0.358 -0.021 ----- -0.284 -0.871 0.769 RESID 131 (L): 0.173 -0.537 ----- 0.142 -1.706 0.233 RESID 132 (L): 2.015 -0.215 ----- 1.138 -1.955 0.344 RESID 133 (G): -1.415 ----- ----- 0.570 ----- 0.418 RESID 134 (F): 2.159 0.008 ----- 1.005 0.370 0.162 RESID 135 (G): -2.501 ----- ----- 0.693 ----- 1.068 RESID 136 (Y): -1.361 -0.044 ----- 0.558 0.087 0.779 RESID 137 (R): -0.689 -0.104 ----- -0.630 -0.940 0.894 RESID 138 (L): 2.325 -0.252 ----- 0.402 -0.309 0.972 RESID 139 (A): 0.388 -0.437 ----- 0.671 -1.341 0.447 RESID 140 (L): 1.037 -0.132 ----- 0.875 0.257 0.256 RESID 141 (H): 1.584 -0.488 ----- 2.772 1.105 0.106 RESID 142 (V): -0.164 -0.531 ----- 3.147 -3.268 1.112 RESID 143 (Y): 2.416 0.134 ----- 1.122 1.571 -0.644 RESID 144 (Q): 1.436 0.282 ----- 0.476 -0.236 0.351 RESID 145 (H): -3.304 -0.059 ----- -0.484 -3.209 -0.370 RESID 146 (G): -0.822 ----- ----- 0.968 ----- 0.059 RESID 147 (L): 3.623 -0.004 ----- 0.130 -1.619 0.322 RESID 148 (T): ----- 0.255 ----- -2.566 1.608 ----- RESID 149 (G): ----- ----- ----- 2.129 ----- -0.127 RESID 150 (F): 3.177 -0.211 ----- 1.481 2.873 1.281 RESID 151 (L): 2.067 -0.136 ----- 0.035 0.684 0.517 RESID 152 (G): 3.787 ----- ----- -0.484 ----- 0.125 RESID 153 (Q): 1.485 -0.036 ----- -0.784 -1.315 -0.532 RESID 154 (V): -2.390 -1.106 ----- -0.257 0.695 -1.215 RESID 155 (T): -1.025 0.209 ----- 0.583 0.174 -0.141 RESID 156 (R): -1.128 -0.131 ----- 0.348 -0.376 -0.723 RESID 157 (F): -1.965 0.172 ----- -4.589 -2.352 -0.211 RESID 158 (V): -0.048 -0.557 ----- 0.555 0.703 -0.338 RESID 159 (V): -0.588 -0.310 ----- 1.255 0.876 0.211 RESID 160 (D): -2.847 -0.049 ----- -0.423 0.833 0.431 RESID 161 (F): -0.657 -0.172 ----- 1.816 0.326 0.231 RESID 162 (M): -4.791 -0.131 ----- 0.111 -0.684 0.428 RESID 163 (L): 4.889 -0.141 ----- 2.338 0.397 0.473 RESID 164 (H): -2.394 -0.229 ----- 1.400 -1.237 0.676 RESID 165 (H): -1.968 0.032 ----- -1.031 -2.942 0.204 RESID 166 (C): -7.348 0.297 ----- 0.996 -1.530 -0.688 RESID 167 (I): 0.115 -0.316 ----- -0.407 -0.374 -0.015 RESID 168 (A): -1.998 -0.171 ----- -0.389 -1.378 0.208 RESID 169 (R): -0.318 -0.444 ----- 0.071 -0.405 -0.586 RESID 170 (W): 0.119 -0.435 ----- 1.162 0.165 -0.132 RESID 171 (I): -0.659 -0.065 ----- 0.490 0.299 -0.096 RESID 172 (A): 2.713 -0.386 ----- 0.766 -1.253 0.622 RESID 173 (Q): 1.397 -0.115 ----- 0.272 -0.530 0.264 RESID 174 (R): 0.675 0.026 ----- -0.542 -0.517 -0.429 RESID 175 (G): -0.858 ----- ----- -0.196 ----- 0.330 RESID 176 (G): -0.115 ----- ----- -1.214 ----- 0.416 RESID 177 (W): -3.884 -0.088 ----- 0.577 1.588 -0.666 RESID 178 (V): -5.837 -0.140 ----- -0.090 -0.007 0.323 RESID 179 (A): 3.331 -0.406 ----- 0.861 0.002 -0.607 RESID 180 (A): -2.567 -0.685 ----- -0.754 -0.220 0.469 RESID 181 (L): 0.122 -0.333 ----- -0.686 -0.730 -0.191 RESID 182 (N): -0.664 0.001 ----- -0.239 -1.075 -0.312 RESID 183 (L): -0.543 0.071 ----- -1.003 0.366 -0.060 RESID 184 (G): 0.722 ----- ----- -1.504 ----- 0.005 RESID 185 (N): -4.613 -0.134 ----- 0.440 -0.124 -0.389 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 153 Average Difference: 0.189 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 181 Average Difference: 0.102 +/- 0.312 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: 1.088 ppm Count: 166 Average Difference: -0.182 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 153 Average Difference: 0.198 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 159 Average Difference: -0.034 +/- 0.528 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 121.100 1.734 RESID 19 (L): HA 4.523 4.523 4.558 -0.035 RESID 19 (L): CA 52.690 52.690 54.065 -1.375 RESID 19 (L): CB 41.808 41.808 40.384 1.424 RESID 19 (L): H 8.080 8.080 8.134 -0.054 RESID 20 (P): HA 4.353 4.353 4.559 -0.206 RESID 20 (P): CA 62.826 62.826 62.383 0.443 RESID 20 (P): CB 31.969 31.969 32.450 -0.481 RESID 21 (S): N 116.268 116.268 114.460 1.808 RESID 21 (S): HA 4.249 4.249 4.351 -0.102 RESID 21 (S): CA 58.338 58.338 58.002 0.336 RESID 21 (S): CB 63.856 63.856 63.467 0.389 RESID 21 (S): H 8.246 8.246 8.171 0.075 RESID 22 (A): N 125.246 125.246 123.060 2.186 RESID 22 (A): HA 4.405 4.405 4.435 -0.030 RESID 22 (A): CA 52.086 52.086 51.883 0.203 RESID 22 (A): CB 19.582 19.582 20.515 -0.933 RESID 22 (A): H 8.192 8.192 8.230 -0.038 RESID 23 (S): N 114.236 114.236 114.257 -0.021 RESID 23 (S): HA 4.469 4.469 4.927 -0.458 RESID 23 (S): CA 57.386 57.386 56.888 0.498 RESID 23 (S): CB 64.582 64.582 65.791 -1.209 RESID 23 (S): H 8.081 8.081 8.284 -0.203 RESID 24 (E): N 124.005 124.005 122.339 1.666 RESID 24 (E): HA 3.534 3.534 3.928 -0.394 RESID 24 (E): CA 59.772 59.772 59.978 -0.206 RESID 24 (E): CB 29.798 29.798 29.056 0.742 RESID 24 (E): H 8.702 8.702 8.985 -0.283 RESID 25 (E): N 118.390 118.390 119.226 -0.836 RESID 25 (E): HA 3.796 3.796 3.973 -0.177 RESID 25 (E): CA 59.939 59.939 59.240 0.698 RESID 25 (E): CB 29.217 29.217 28.376 0.841 RESID 25 (E): H 8.559 8.559 8.868 -0.309 RESID 26 (Q): N 120.776 120.776 119.477 1.299 RESID 26 (Q): HA 3.916 3.916 4.217 -0.301 RESID 26 (Q): CA 58.343 58.343 58.218 0.125 RESID 26 (Q): CB 28.119 28.119 28.203 -0.084 RESID 26 (Q): H 7.764 7.764 7.723 0.041 RESID 27 (V): N 118.723 118.723 121.478 -2.755 RESID 27 (V): HA 3.933 3.933 3.766 0.167 RESID 27 (V): CA 66.285 66.285 66.612 -0.327 RESID 27 (V): CB 31.596 31.596 31.622 -0.026 RESID 27 (V): H 8.062 8.062 8.149 -0.087 RESID 28 (A): N 122.902 122.902 122.452 0.450 RESID 28 (A): HA 4.026 4.026 3.960 0.066 RESID 28 (A): CA 56.178 56.178 55.671 0.507 RESID 28 (A): CB 18.463 18.463 18.016 0.447 RESID 28 (A): H 8.412 8.412 8.306 0.106 RESID 29 (Q): N 117.996 117.996 118.363 -0.367 RESID 29 (Q): HA 4.084 4.084 3.917 0.167 RESID 29 (Q): CA 59.063 59.063 59.234 -0.171 RESID 29 (Q): CB 28.452 28.452 28.647 -0.195 RESID 29 (Q): H 7.900 7.900 7.845 0.055 RESID 30 (D): N 121.907 121.907 119.985 1.922 RESID 30 (D): HA 4.521 4.521 4.377 0.144 RESID 30 (D): CA 57.038 57.038 57.168 -0.130 RESID 30 (D): CB 41.939 41.939 40.392 1.547 RESID 30 (D): H 8.888 8.888 8.269 0.619 RESID 31 (T): N 114.861 114.861 117.155 -2.294 RESID 31 (T): HA 3.493 3.493 3.356 0.137 RESID 31 (T): CA 66.946 66.946 67.421 -0.475 RESID 31 (T): CB 68.523 68.523 69.011 -0.488 RESID 31 (T): H 8.069 8.069 8.202 -0.133 RESID 32 (E): N 120.848 120.848 120.665 0.183 RESID 32 (E): HA 3.597 3.597 3.830 -0.233 RESID 32 (E): CA 60.899 60.899 59.618 1.281 RESID 32 (E): CB 28.963 28.963 28.669 0.294 RESID 32 (E): H 7.578 7.578 8.179 -0.601 RESID 33 (E): N 117.741 117.741 120.432 -2.691 RESID 33 (E): HA 3.938 3.938 3.992 -0.054 RESID 33 (E): CA 58.768 58.768 59.075 -0.307 RESID 33 (E): CB 29.708 29.708 29.725 -0.017 RESID 33 (E): H 7.446 7.446 7.834 -0.388 RESID 34 (V): N 120.239 120.239 120.037 0.202 RESID 34 (V): HA 3.108 3.108 3.530 -0.422 RESID 34 (V): CA 66.979 66.979 66.080 0.899 RESID 34 (V): CB 31.884 31.884 31.331 0.553 RESID 34 (V): H 7.792 7.792 8.050 -0.258 RESID 35 (F): N 117.559 117.559 120.645 -3.086 RESID 35 (F): HA 4.209 4.209 4.086 0.123 RESID 35 (F): CA 61.592 61.592 62.045 -0.454 RESID 35 (F): CB 39.066 39.066 39.135 -0.069 RESID 35 (F): H 8.895 8.895 8.338 0.557 RESID 36 (R): N 116.705 116.705 118.644 -1.939 RESID 36 (R): HA 3.555 3.555 3.847 -0.292 RESID 36 (R): CA 59.906 59.906 60.053 -0.147 RESID 36 (R): CB 29.654 29.654 30.018 -0.364 RESID 36 (R): H 8.182 8.182 8.281 -0.099 RESID 37 (S): N 112.628 112.628 115.965 -3.337 RESID 37 (S): HA 4.122 4.122 4.258 -0.136 RESID 37 (S): CA 61.258 61.258 61.886 -0.628 RESID 37 (S): CB 63.089 63.089 62.882 0.207 RESID 37 (S): H 7.845 7.845 8.225 -0.380 RESID 38 (Y): N 122.458 122.458 124.067 -1.609 RESID 38 (Y): HA 3.927 3.927 4.111 -0.184 RESID 38 (Y): CA 62.006 62.006 61.303 0.703 RESID 38 (Y): CB 38.892 38.892 38.600 0.292 RESID 38 (Y): H 8.793 8.793 8.208 0.585 RESID 39 (V): N 115.951 115.951 116.963 -1.012 RESID 39 (V): HA 3.209 3.209 3.251 -0.042 RESID 39 (V): CA 65.982 65.982 65.488 0.494 RESID 39 (V): CB 30.884 30.884 30.213 0.671 RESID 39 (V): H 8.348 8.348 7.953 0.395 RESID 40 (F): N 119.608 119.608 122.339 -2.731 RESID 40 (F): HA 3.915 3.915 4.111 -0.196 RESID 40 (F): CA 61.651 61.651 61.347 0.304 RESID 40 (F): CB 39.411 39.411 39.063 0.348 RESID 40 (F): H 7.596 7.596 8.042 -0.446 RESID 41 (Y): N 117.686 117.686 119.043 -1.357 RESID 41 (Y): HA 3.818 3.818 3.783 0.035 RESID 41 (Y): CA 63.446 63.446 60.460 2.986 RESID 41 (Y): CB 37.528 37.528 37.839 -0.311 RESID 41 (Y): H 8.578 8.578 8.345 0.233 RESID 42 (R): N 121.382 121.382 119.179 2.203 RESID 42 (R): HA 3.581 3.581 3.730 -0.149 RESID 42 (R): CA 57.999 57.999 59.705 -1.706 RESID 42 (R): CB 26.992 26.992 30.169 -3.177 RESID 42 (R): H 8.784 8.784 8.040 0.744 RESID 43 (H): N 118.684 118.684 117.454 1.230 RESID 43 (H): HA 4.291 4.291 4.272 0.019 RESID 43 (H): CA 60.041 60.041 59.531 0.510 RESID 43 (H): CB 27.938 27.938 29.562 -1.624 RESID 43 (H): H 8.268 8.268 8.059 0.209 RESID 44 (Q): N 117.841 117.841 119.171 -1.330 RESID 44 (Q): HA 3.638 3.638 3.807 -0.169 RESID 44 (Q): CA 58.681 58.681 58.839 -0.158 RESID 44 (Q): CB 28.977 28.977 28.009 0.968 RESID 44 (Q): H 7.722 7.722 7.828 -0.106 RESID 45 (Q): N 117.756 117.756 118.409 -0.653 RESID 45 (Q): HA 3.932 3.932 3.906 0.026 RESID 45 (Q): CA 57.923 57.923 58.702 -0.779 RESID 45 (Q): CB 28.039 28.039 28.407 -0.368 RESID 45 (Q): H 7.808 7.808 7.530 0.278 RESID 46 (E): N 119.876 119.876 118.863 1.013 RESID 46 (E): HA 3.951 3.951 3.941 0.010 RESID 46 (E): CA 58.956 58.956 59.405 -0.449 RESID 46 (E): CB 29.166 29.166 29.311 -0.145 RESID 46 (E): H 7.781 7.781 7.626 0.155 RESID 47 (Q): N 118.282 118.282 116.342 1.940 RESID 47 (Q): HA 3.800 3.800 4.173 -0.373 RESID 47 (Q): CA 57.892 57.892 58.089 -0.197 RESID 47 (Q): CB 28.662 28.662 29.042 -0.380 RESID 47 (Q): H 7.775 7.775 7.484 0.291 RESID 48 (E): N 118.519 118.519 118.247 0.272 RESID 48 (E): HA 4.009 4.009 4.121 -0.112 RESID 48 (E): CA 57.586 57.586 58.238 -0.652 RESID 48 (E): CB 28.922 28.922 29.821 -0.899 RESID 48 (E): H 7.721 7.721 7.598 0.123 RESID 49 (A): N 121.657 121.657 122.029 -0.372 RESID 49 (A): HA 4.140 4.140 4.162 -0.022 RESID 49 (A): CA 53.389 53.389 53.798 -0.409 RESID 49 (A): CB 19.111 19.111 19.220 -0.109 RESID 49 (A): H 7.675 7.675 7.803 -0.128 RESID 50 (E): N 116.803 116.803 117.432 -0.629 RESID 50 (E): HA 4.182 4.182 4.486 -0.304 RESID 50 (E): CA 56.420 56.420 54.745 1.675 RESID 50 (E): CB 29.798 29.798 32.038 -2.240 RESID 50 (E): H 8.106 8.106 7.762 0.344 RESID 51 (G): N 109.812 109.812 107.172 2.640 RESID 51 (G): CA 45.739 45.739 44.799 0.940 RESID 51 (G): H 8.060 8.060 8.448 -0.388 RESID 52 (V): N 118.668 118.668 117.200 1.468 RESID 52 (V): HA 4.001 4.001 4.515 -0.514 RESID 52 (V): CA 62.175 62.175 60.453 1.722 RESID 52 (V): CB 32.294 32.294 34.609 -2.315 RESID 52 (V): H 7.718 7.718 7.515 0.203 RESID 53 (A): N 125.624 125.624 123.992 1.632 RESID 53 (A): HA 4.220 4.220 4.062 0.158 RESID 53 (A): CA 51.869 51.869 52.779 -0.910 RESID 53 (A): CB 19.065 19.065 17.697 1.368 RESID 53 (A): H 8.073 8.073 8.576 -0.503 RESID 54 (A): N 123.638 123.638 122.015 1.623 RESID 54 (A): HA 4.472 4.472 4.814 -0.342 RESID 54 (A): CA 49.869 49.869 49.915 -0.046 RESID 54 (A): CB 18.488 18.488 19.521 -1.033 RESID 54 (A): H 7.718 7.718 7.879 -0.161 RESID 55 (P): HA 4.292 4.292 4.551 -0.259 RESID 55 (P): CA 62.966 62.966 63.180 -0.214 RESID 55 (P): CB 31.754 31.754 32.354 -0.600 RESID 56 (A): N 124.218 124.218 124.106 0.112 RESID 56 (A): HA 4.220 4.220 4.390 -0.170 RESID 56 (A): CB 19.119 19.119 19.940 -0.821 RESID 56 (A): H 8.259 8.259 8.127 0.132 RESID 57 (D): N 120.884 120.884 119.976 0.908 RESID 57 (D): HA 4.572 4.572 4.606 -0.034 RESID 57 (D): CA 52.742 52.742 54.079 -1.337 RESID 57 (D): CB 41.642 41.642 40.920 0.722 RESID 57 (D): H 7.829 7.829 8.299 -0.470 RESID 58 (P): HA 4.052 4.052 4.399 -0.347 RESID 58 (P): CA 64.128 64.128 63.072 1.056 RESID 58 (P): CB 31.989 31.989 32.040 -0.051 RESID 59 (E): HA 4.549 4.549 4.366 0.183 RESID 59 (E): CA 54.266 54.266 55.489 -1.223 RESID 59 (E): CB 29.285 29.285 31.476 -2.191 RESID 60 (M): HA 3.846 3.846 4.200 -0.354 RESID 60 (M): CA 57.219 57.219 58.358 -1.139 RESID 60 (M): CB 31.894 31.894 32.339 -0.445 RESID 60 (M): H 7.070 7.070 8.589 -1.519 RESID 61 (V): N 113.014 113.014 118.788 -5.774 RESID 61 (V): HA 4.051 4.051 3.974 0.077 RESID 61 (V): CA 62.799 62.799 63.670 -0.871 RESID 61 (V): CB 31.993 31.993 31.467 0.526 RESID 61 (V): H 6.833 6.833 8.242 -1.409 RESID 62 (T): N 110.188 110.188 111.837 -1.649 RESID 62 (T): HA 4.230 4.230 3.873 0.357 RESID 62 (T): CA 60.947 60.947 62.765 -1.818 RESID 62 (T): CB 69.192 69.192 68.441 0.751 RESID 62 (T): H 7.101 7.101 7.355 -0.254 RESID 63 (L): N 125.158 125.158 123.591 1.567 RESID 63 (L): HA 4.205 4.205 4.611 -0.406 RESID 63 (L): CA 52.688 52.688 51.920 0.768 RESID 63 (L): CB 42.252 42.252 41.931 0.321 RESID 63 (L): H 7.079 7.079 8.174 -1.095 RESID 64 (P): HA 4.282 4.282 4.429 -0.147 RESID 64 (P): CA 62.613 62.613 62.460 0.153 RESID 64 (P): CB 30.705 30.705 30.445 0.260 RESID 65 (L): N 122.384 122.384 123.751 -1.367 RESID 65 (L): HA 4.234 4.234 4.311 -0.077 RESID 65 (L): CA 54.499 54.499 55.180 -0.681 RESID 65 (L): CB 43.438 43.438 43.347 0.091 RESID 65 (L): H 7.653 7.653 7.698 -0.045 RESID 66 (Q): N 121.802 121.802 122.993 -1.191 RESID 66 (Q): HA 4.209 4.209 4.787 -0.578 RESID 66 (Q): CA 52.783 52.783 52.773 0.010 RESID 66 (Q): CB 28.136 28.136 28.813 -0.677 RESID 66 (Q): H 8.634 8.634 8.782 -0.148 RESID 67 (P): HA 4.139 4.139 4.485 -0.346 RESID 67 (P): CA 64.488 64.488 64.014 0.474 RESID 67 (P): CB 32.003 32.003 31.797 0.206 RESID 68 (S): N 111.024 111.024 113.290 -2.266 RESID 68 (S): HA 4.313 4.313 4.612 -0.299 RESID 68 (S): CA 57.991 57.991 58.816 -0.825 RESID 68 (S): CB 63.252 63.252 63.487 -0.235 RESID 68 (S): H 8.119 8.119 8.509 -0.390 RESID 69 (S): N 117.598 117.598 117.262 0.336 RESID 69 (S): HA 4.440 4.440 4.865 -0.425 RESID 69 (S): CA 57.518 57.518 57.572 -0.053 RESID 69 (S): CB 64.587 64.587 64.298 0.289 RESID 69 (S): H 7.723 7.723 7.472 0.251 RESID 70 (T): N 121.887 121.887 118.522 3.365 RESID 70 (T): HA 3.873 3.873 4.005 -0.132 RESID 70 (T): CA 66.723 66.723 66.259 0.464 RESID 70 (T): CB 68.385 68.385 68.799 -0.414 RESID 70 (T): H 8.827 8.827 8.795 0.032 RESID 71 (M): N 117.344 117.344 118.534 -1.190 RESID 71 (M): HA 4.469 4.469 4.223 0.246 RESID 71 (M): CA 56.260 56.260 56.628 -0.368 RESID 71 (M): CB 31.696 31.696 30.794 0.902 RESID 71 (M): H 8.454 8.454 8.283 0.171 RESID 72 (G): N 108.884 108.884 106.254 2.630 RESID 72 (G): CA 46.884 46.884 47.062 -0.178 RESID 72 (G): H 7.979 7.979 8.000 -0.021 RESID 73 (Q): N 121.522 121.522 121.307 0.215 RESID 73 (Q): HA 3.857 3.857 4.184 -0.327 RESID 73 (Q): CA 58.220 58.220 58.145 0.075 RESID 73 (Q): CB 28.309 28.309 28.264 0.045 RESID 73 (Q): H 7.859 7.859 7.708 0.151 RESID 74 (V): N 121.291 121.291 122.578 -1.287 RESID 74 (V): HA 3.359 3.359 3.547 -0.188 RESID 74 (V): CA 67.150 67.150 67.200 -0.050 RESID 74 (V): CB 31.249 31.249 31.573 -0.324 RESID 74 (V): H 8.155 8.155 7.601 0.554 RESID 75 (G): N 105.037 105.037 105.514 -0.477 RESID 75 (G): CA 48.385 48.385 47.103 1.282 RESID 75 (G): H 8.154 8.154 7.779 0.375 RESID 76 (R): N 119.292 119.292 121.445 -2.153 RESID 76 (R): HA 3.320 3.320 4.072 -0.752 RESID 76 (R): CA 59.540 59.540 59.530 0.010 RESID 76 (R): CB 30.130 30.130 30.292 -0.162 RESID 76 (R): H 7.512 7.512 7.320 0.192 RESID 77 (Q): N 118.008 118.008 119.025 -1.017 RESID 77 (Q): HA 3.951 3.951 4.099 -0.148 RESID 77 (Q): CA 58.337 58.337 58.758 -0.420 RESID 77 (Q): CB 27.512 27.512 28.191 -0.679 RESID 77 (Q): H 7.852 7.852 7.765 0.087 RESID 78 (L): N 116.018 116.018 119.674 -3.656 RESID 78 (L): HA 4.078 4.078 3.959 0.119 RESID 78 (L): CA 57.391 57.391 58.190 -0.799 RESID 78 (L): CB 40.999 40.999 41.666 -0.667 RESID 78 (L): H 8.412 8.412 8.430 -0.018 RESID 79 (A): N 120.914 120.914 120.618 0.296 RESID 79 (A): HA 3.896 3.896 4.082 -0.186 RESID 79 (A): CA 54.789 54.789 55.043 -0.254 RESID 79 (A): CB 17.880 17.880 18.149 -0.269 RESID 79 (A): H 7.789 7.789 8.193 -0.404 RESID 80 (I): N 117.984 117.984 117.780 0.204 RESID 80 (I): HA 3.895 3.895 3.812 0.083 RESID 80 (I): CA 63.576 63.576 64.566 -0.990 RESID 80 (I): CB 38.607 38.607 38.423 0.184 RESID 80 (I): H 7.690 7.690 7.522 0.168 RESID 81 (I): HA 3.984 3.984 3.931 0.053 RESID 81 (I): CA 63.608 63.608 64.257 -0.649 RESID 81 (I): CB 37.587 37.587 37.375 0.212 RESID 81 (I): H 7.910 7.910 8.239 -0.329 RESID 82 (G): CA 45.566 45.566 44.438 1.128 RESID 82 (G): H 7.765 7.765 8.248 -0.483 RESID 83 (D): N 119.914 119.914 122.744 -2.830 RESID 83 (D): HA 4.332 4.332 4.376 -0.044 RESID 83 (D): CA 58.161 58.161 57.635 0.526 RESID 83 (D): CB 41.771 41.771 41.284 0.487 RESID 83 (D): H 7.400 7.400 7.854 -0.454 RESID 84 (D): N 116.566 116.566 119.680 -3.114 RESID 84 (D): HA 4.200 4.200 4.442 -0.242 RESID 84 (D): CA 57.270 57.270 57.306 -0.035 RESID 84 (D): CB 40.593 40.593 40.427 0.166 RESID 84 (D): H 8.523 8.523 8.438 0.085 RESID 85 (I): N 120.454 120.454 119.064 1.390 RESID 85 (I): HA 3.753 3.753 3.855 -0.102 RESID 85 (I): CA 63.782 63.782 64.592 -0.810 RESID 85 (I): CB 37.546 37.546 37.243 0.303 RESID 85 (I): H 7.707 7.707 8.040 -0.333 RESID 86 (N): N 118.583 118.583 119.023 -0.440 RESID 86 (N): HA 4.472 4.472 4.481 -0.009 RESID 86 (N): CA 56.087 56.087 56.562 -0.475 RESID 86 (N): CB 37.614 37.614 38.772 -1.158 RESID 86 (N): H 8.440 8.440 8.097 0.343 RESID 87 (R): N 117.819 117.819 117.613 0.206 RESID 87 (R): HA 4.043 4.043 3.974 0.069 RESID 87 (R): CA 59.035 59.035 58.958 0.077 RESID 87 (R): CB 29.845 29.845 29.958 -0.113 RESID 87 (R): H 8.214 8.214 7.868 0.346 RESID 88 (R): N 117.971 117.971 119.857 -1.886 RESID 88 (R): HA 3.965 3.965 4.018 -0.053 RESID 88 (R): CA 58.161 58.161 59.379 -1.218 RESID 88 (R): CB 30.376 30.376 30.653 -0.277 RESID 88 (R): H 7.438 7.438 8.025 -0.587 RESID 89 (Y): N 114.591 114.591 113.135 1.456 RESID 89 (Y): HA 4.753 4.753 5.025 -0.272 RESID 89 (Y): CA 59.481 59.481 57.110 2.371 RESID 89 (Y): CB 39.610 39.610 37.322 2.288 RESID 89 (Y): H 7.635 7.635 8.154 -0.519 RESID 90 (D): HA 4.820 4.820 4.603 0.217 RESID 90 (D): CA 58.200 58.200 56.822 1.377 RESID 90 (D): CB 41.407 41.407 41.146 0.261 RESID 90 (D): H 8.282 8.282 7.541 0.741 RESID 91 (S): N 115.266 115.266 115.557 -0.291 RESID 91 (S): HA 4.170 4.170 4.197 -0.027 RESID 91 (S): CA 61.780 61.780 62.181 -0.401 RESID 91 (S): CB 61.891 61.891 62.959 -1.067 RESID 91 (S): H 8.717 8.717 8.071 0.646 RESID 92 (E): N 122.093 122.093 120.783 1.310 RESID 92 (E): HA 4.056 4.056 4.203 -0.147 RESID 92 (E): CA 58.928 58.928 58.720 0.208 RESID 92 (E): CB 29.796 29.796 29.460 0.336 RESID 92 (E): H 8.025 8.025 8.632 -0.607 RESID 93 (F): HA 4.171 4.171 4.496 -0.325 RESID 93 (F): CA 60.704 60.704 59.417 1.287 RESID 93 (F): CB 38.780 38.780 40.087 -1.307 RESID 93 (F): H 7.801 7.801 7.916 -0.115 RESID 94 (Q): N 118.578 118.578 119.449 -0.871 RESID 94 (Q): HA 3.847 3.847 3.904 -0.057 RESID 94 (Q): CA 59.981 59.981 58.863 1.118 RESID 94 (Q): CB 28.415 28.415 27.625 0.790 RESID 94 (Q): H 8.609 8.609 8.837 -0.228 RESID 95 (T): N 116.128 116.128 117.268 -1.140 RESID 95 (T): HA 3.811 3.811 3.925 -0.114 RESID 95 (T): CA 66.391 66.391 66.844 -0.453 RESID 95 (T): CB 68.361 68.361 68.625 -0.264 RESID 95 (T): H 7.826 7.826 7.565 0.261 RESID 96 (M): N 120.474 120.474 118.084 2.390 RESID 96 (M): HA 3.933 3.933 3.580 0.353 RESID 96 (M): CA 59.949 59.949 57.940 2.009 RESID 96 (M): CB 33.087 33.087 31.967 1.120 RESID 96 (M): H 7.728 7.728 7.367 0.361 RESID 97 (L): N 118.904 118.904 121.427 -2.523 RESID 97 (L): HA 3.604 3.604 3.665 -0.061 RESID 97 (L): CA 57.771 57.771 57.688 0.083 RESID 97 (L): CB 40.836 40.836 40.040 0.796 RESID 97 (L): H 8.112 8.112 7.860 0.252 RESID 98 (Q): N 116.798 116.798 115.536 1.262 RESID 98 (Q): HA 4.003 4.003 3.942 0.061 RESID 98 (Q): CA 58.337 58.337 58.181 0.156 RESID 98 (Q): CB 27.659 27.659 28.799 -1.140 RESID 98 (Q): H 7.754 7.754 7.741 0.013 RESID 99 (H): N 115.943 115.943 115.960 -0.017 RESID 99 (H): HA 4.442 4.442 4.400 0.042 RESID 99 (H): CA 57.025 57.025 57.047 -0.021 RESID 99 (H): CB 28.848 28.848 29.974 -1.126 RESID 99 (H): H 7.504 7.504 7.799 -0.295 RESID 100 (L): N 121.347 121.347 119.828 1.519 RESID 100 (L): HA 3.803 3.803 3.996 -0.193 RESID 100 (L): CA 56.801 56.801 56.658 0.143 RESID 100 (L): CB 42.563 42.563 42.523 0.041 RESID 100 (L): H 8.013 8.013 7.407 0.606 RESID 101 (Q): N 110.029 110.029 113.960 -3.931 RESID 101 (Q): HA 4.003 4.003 4.089 -0.086 RESID 101 (Q): CA 55.685 55.685 55.437 0.248 RESID 101 (Q): CB 27.301 27.301 26.420 0.881 RESID 101 (Q): H 7.763 7.763 7.813 -0.050 RESID 102 (P): HA 4.926 4.926 4.156 0.770 RESID 102 (P): CA 62.372 62.372 62.842 -0.469 RESID 102 (P): CB 31.963 31.963 32.259 -0.296 RESID 103 (T): N 114.119 114.119 105.511 8.608 RESID 103 (T): HA 4.420 4.420 4.639 -0.219 RESID 103 (T): CA 58.716 58.716 59.074 -0.358 RESID 103 (T): CB 72.929 72.929 72.389 0.540 RESID 103 (T): H 9.386 9.386 8.068 1.318 RESID 104 (A): N 120.374 120.374 122.038 -1.664 RESID 104 (A): HA 3.737 3.737 4.592 -0.855 RESID 104 (A): CA 54.782 54.782 54.752 0.030 RESID 104 (A): CB 18.050 18.050 18.670 -0.620 RESID 104 (A): H 8.723 8.723 8.582 0.140 RESID 105 (E): N 113.834 113.834 115.426 -1.592 RESID 105 (E): HA 4.122 4.122 4.323 -0.201 RESID 105 (E): CA 58.707 58.707 58.913 -0.206 RESID 105 (E): CB 29.445 29.445 29.213 0.232 RESID 105 (E): H 7.969 7.969 8.751 -0.782 RESID 106 (N): N 114.135 114.135 116.111 -1.976 RESID 106 (N): HA 4.781 4.781 4.488 0.293 RESID 106 (N): CA 52.222 52.222 52.210 0.012 RESID 106 (N): CB 38.983 38.983 39.491 -0.508 RESID 106 (N): H 7.151 7.151 7.729 -0.578 RESID 107 (A): N 121.280 121.280 124.518 -3.238 RESID 107 (A): HA 3.858 3.858 4.194 -0.336 RESID 107 (A): CA 56.988 56.988 55.517 1.470 RESID 107 (A): CB 18.278 18.278 18.938 -0.660 RESID 107 (A): H 7.940 7.940 7.186 0.754 RESID 108 (Y): N 117.339 117.339 116.077 1.262 RESID 108 (Y): HA 3.048 3.048 3.828 -0.780 RESID 108 (Y): CA 60.578 60.578 60.266 0.312 RESID 108 (Y): CB 36.804 36.804 36.457 0.347 RESID 108 (Y): H 8.783 8.783 8.004 0.779 RESID 109 (E): N 123.316 123.316 120.985 2.331 RESID 109 (E): HA 3.681 3.681 3.705 -0.024 RESID 109 (E): CA 59.152 59.152 58.824 0.328 RESID 109 (E): CB 28.782 28.782 28.589 0.193 RESID 109 (E): H 8.084 8.084 7.335 0.749 RESID 110 (Y): N 117.254 117.254 118.104 -0.850 RESID 110 (Y): HA 4.339 4.339 4.271 0.068 RESID 110 (Y): CA 58.527 58.527 60.832 -2.305 RESID 110 (Y): CB 36.323 36.323 38.435 -2.112 RESID 110 (Y): H 8.282 8.282 7.785 0.497 RESID 111 (F): N 119.028 119.028 120.961 -1.933 RESID 111 (F): HA 3.889 3.889 4.166 -0.277 RESID 111 (F): CA 62.350 62.350 60.967 1.383 RESID 111 (F): CB 39.369 39.369 38.986 0.383 RESID 111 (F): H 9.197 9.197 8.950 0.247 RESID 112 (T): N 113.669 113.669 112.771 0.898 RESID 112 (T): HA 3.411 3.411 3.232 0.179 RESID 112 (T): CA 67.185 67.185 66.238 0.947 RESID 112 (T): CB 68.294 68.294 67.888 0.406 RESID 112 (T): H 8.315 8.315 8.516 -0.201 RESID 113 (K): N 124.090 124.090 122.162 1.928 RESID 113 (K): HA 3.854 3.854 4.069 -0.215 RESID 113 (K): CA 60.416 60.416 59.059 1.357 RESID 113 (K): CB 33.219 33.219 32.251 0.968 RESID 113 (K): H 8.335 8.335 7.402 0.933 RESID 114 (I): N 120.457 120.457 119.718 0.739 RESID 114 (I): HA 3.145 3.145 3.654 -0.509 RESID 114 (I): CA 65.550 65.550 63.180 2.370 RESID 114 (I): CB 37.402 37.402 36.247 1.155 RESID 114 (I): H 8.042 8.042 7.865 0.177 RESID 115 (A): N 121.066 121.066 121.661 -0.595 RESID 115 (A): HA 3.219 3.219 3.965 -0.746 RESID 115 (A): CA 54.940 54.940 55.424 -0.484 RESID 115 (A): CB 16.345 16.345 17.303 -0.958 RESID 115 (A): H 8.208 8.208 8.129 0.079 RESID 116 (T): N 112.803 112.803 114.993 -2.190 RESID 116 (T): HA 3.808 3.808 4.234 -0.426 RESID 116 (T): CA 67.557 67.557 66.450 1.107 RESID 116 (T): CB 68.431 68.431 68.826 -0.395 RESID 116 (T): H 7.893 7.893 7.821 0.072 RESID 117 (S): N 115.935 115.935 115.086 0.849 RESID 117 (S): HA 4.070 4.070 4.360 -0.290 RESID 117 (S): CA 61.879 61.879 61.387 0.492 RESID 117 (S): CB 62.907 62.907 63.394 -0.486 RESID 117 (S): H 7.139 7.139 7.770 -0.631 RESID 118 (L): N 123.462 123.462 124.378 -0.916 RESID 118 (L): HA 3.596 3.596 3.950 -0.354 RESID 118 (L): CA 58.014 58.014 57.421 0.593 RESID 118 (L): CB 41.687 41.687 42.170 -0.483 RESID 118 (L): H 7.844 7.844 7.723 0.121 RESID 119 (F): N 110.270 110.270 113.725 -3.455 RESID 119 (F): HA 4.721 4.721 4.630 0.092 RESID 119 (F): CA 58.698 58.698 57.393 1.305 RESID 119 (F): CB 38.838 38.838 37.891 0.947 RESID 119 (F): H 6.878 6.878 8.394 -1.516 RESID 120 (E): N 123.135 123.135 119.516 3.619 RESID 120 (E): HA 4.016 4.016 4.296 -0.280 RESID 120 (E): CA 59.532 59.532 58.257 1.275 RESID 120 (E): CB 29.337 29.337 30.142 -0.805 RESID 120 (E): H 7.551 7.551 7.724 -0.173 RESID 121 (S): N 107.983 107.983 114.348 -6.365 RESID 121 (S): HA 4.522 4.522 4.531 -0.009 RESID 121 (S): CA 57.342 57.342 58.897 -1.555 RESID 121 (S): CB 63.353 63.353 64.500 -1.147 RESID 121 (S): H 7.712 7.712 8.158 -0.446 RESID 122 (G): N 110.748 110.748 108.305 2.443 RESID 122 (G): CA 44.419 44.419 44.797 -0.378 RESID 122 (G): H 7.317 7.317 7.952 -0.635 RESID 123 (I): N 117.061 117.061 119.603 -2.542 RESID 123 (I): HA 3.724 3.724 4.226 -0.502 RESID 123 (I): CA 61.383 61.383 60.623 0.760 RESID 123 (I): CB 40.588 40.588 38.759 1.829 RESID 123 (I): H 7.963 7.963 8.309 -0.346 RESID 124 (N): N 117.915 117.915 122.659 -4.744 RESID 124 (N): HA 4.204 4.204 4.988 -0.784 RESID 124 (N): CA 51.886 51.886 52.327 -0.440 RESID 124 (N): CB 39.033 39.033 40.929 -1.896 RESID 124 (N): H 6.434 6.434 7.984 -1.550 RESID 125 (W): N 119.673 119.673 123.234 -3.561 RESID 125 (W): HA 4.470 4.470 4.585 -0.115 RESID 125 (W): CA 61.257 61.257 60.987 0.270 RESID 125 (W): CB 30.287 30.287 29.550 0.737 RESID 125 (W): H 8.824 8.824 9.051 -0.227 RESID 126 (G): N 107.516 107.516 106.772 0.744 RESID 126 (G): CA 48.294 48.294 47.292 1.002 RESID 126 (G): H 9.118 9.118 8.711 0.407 RESID 127 (R): N 119.610 119.610 122.088 -2.478 RESID 127 (R): HA 3.742 3.742 3.991 -0.249 RESID 127 (R): CA 59.551 59.551 58.984 0.567 RESID 127 (R): CB 31.163 31.163 29.890 1.273 RESID 127 (R): H 8.616 8.616 8.214 0.402 RESID 128 (V): N 120.289 120.289 119.993 0.296 RESID 128 (V): HA 3.662 3.662 3.921 -0.259 RESID 128 (V): CA 68.387 68.387 66.618 1.769 RESID 128 (V): CB 31.127 31.127 31.534 -0.407 RESID 128 (V): H 7.762 7.762 8.159 -0.397 RESID 129 (V): N 119.577 119.577 119.329 0.248 RESID 129 (V): HA 3.449 3.449 3.666 -0.217 RESID 129 (V): CA 67.772 67.772 66.597 1.175 RESID 129 (V): CB 30.918 30.918 31.326 -0.408 RESID 129 (V): H 8.433 8.433 7.630 0.803 RESID 130 (A): N 123.330 123.330 123.616 -0.286 RESID 130 (A): HA 4.069 4.069 4.095 -0.026 RESID 130 (A): CA 54.978 54.978 55.265 -0.287 RESID 130 (A): CB 17.446 17.446 18.403 -0.957 RESID 130 (A): H 8.766 8.766 8.105 0.661 RESID 131 (L): N 120.040 120.040 119.472 0.568 RESID 131 (L): HA 3.961 3.961 4.562 -0.601 RESID 131 (L): CA 58.353 58.353 58.724 -0.371 RESID 131 (L): CB 40.750 40.750 42.293 -1.543 RESID 131 (L): H 8.178 8.178 8.411 -0.233 RESID 132 (L): N 119.150 119.150 117.394 1.756 RESID 132 (L): HA 3.952 3.952 4.362 -0.410 RESID 132 (L): CA 58.620 58.620 57.591 1.029 RESID 132 (L): CB 38.835 38.835 40.881 -2.046 RESID 132 (L): H 7.927 7.927 7.520 0.407 RESID 133 (G): N 107.066 107.066 108.417 -1.351 RESID 133 (G): CA 48.339 48.339 47.704 0.635 RESID 133 (G): H 8.752 8.752 8.325 0.427 RESID 134 (F): N 123.521 123.521 121.353 2.168 RESID 134 (F): HA 4.601 4.601 4.614 -0.013 RESID 134 (F): CA 59.884 59.884 58.535 1.349 RESID 134 (F): CB 38.622 38.622 38.514 0.108 RESID 134 (F): H 8.606 8.606 8.522 0.084 RESID 135 (G): N 106.412 106.412 109.114 -2.702 RESID 135 (G): CA 47.731 47.731 47.097 0.634 RESID 135 (G): H 8.715 8.715 7.699 1.016 RESID 136 (Y): N 121.461 121.461 123.382 -1.921 RESID 136 (Y): HA 4.116 4.116 4.235 -0.119 RESID 136 (Y): CA 61.564 61.564 61.749 -0.185 RESID 136 (Y): CB 38.469 38.469 38.717 -0.248 RESID 136 (Y): H 8.809 8.809 8.221 0.588 RESID 137 (R): N 117.518 117.518 119.610 -2.092 RESID 137 (R): HA 3.647 3.647 4.163 -0.516 RESID 137 (R): CA 58.904 58.904 59.081 -0.177 RESID 137 (R): CB 29.189 29.189 29.981 -0.792 RESID 137 (R): H 8.646 8.646 7.874 0.772 RESID 138 (L): N 121.658 121.658 119.069 2.589 RESID 138 (L): HA 3.905 3.905 4.124 -0.219 RESID 138 (L): CA 58.454 58.454 58.316 0.137 RESID 138 (L): CB 41.801 41.801 42.208 -0.407 RESID 138 (L): H 9.065 9.065 8.206 0.859 RESID 139 (A): N 120.012 120.012 119.600 0.412 RESID 139 (A): HA 4.004 4.004 4.604 -0.600 RESID 139 (A): CA 55.174 55.174 54.557 0.617 RESID 139 (A): CB 17.943 17.943 19.362 -1.419 RESID 139 (A): H 8.237 8.237 7.909 0.328 RESID 140 (L): N 119.522 119.522 117.804 1.718 RESID 140 (L): HA 4.000 4.000 4.442 -0.442 RESID 140 (L): CA 57.805 57.805 56.926 0.879 RESID 140 (L): CB 42.324 42.324 42.341 -0.017 RESID 140 (L): H 8.191 8.191 7.898 0.293 RESID 141 (H): N 117.834 117.834 116.465 1.369 RESID 141 (H): HA 4.183 4.183 4.681 -0.498 RESID 141 (H): CA 60.960 60.960 57.480 3.480 RESID 141 (H): CB 31.708 31.708 31.507 0.201 RESID 141 (H): H 8.253 8.253 7.920 0.333 RESID 142 (V): N 113.700 113.700 119.221 -5.521 RESID 142 (V): HA 3.887 3.887 4.151 -0.264 RESID 142 (V): CA 65.948 65.948 62.385 3.563 RESID 142 (V): CB 30.264 30.264 32.848 -2.584 RESID 142 (V): H 8.455 8.455 7.268 1.187 RESID 143 (Y): N 123.307 123.307 121.228 2.079 RESID 143 (Y): HA 4.320 4.320 4.067 0.253 RESID 143 (Y): CA 61.934 61.934 60.877 1.057 RESID 143 (Y): CB 38.779 38.779 37.603 1.176 RESID 143 (Y): H 7.750 7.750 7.883 -0.133 RESID 144 (Q): N 118.560 118.560 117.313 1.247 RESID 144 (Q): HA 3.686 3.686 3.377 0.309 RESID 144 (Q): CA 58.055 58.055 58.001 0.054 RESID 144 (Q): CB 27.859 27.859 27.497 0.362 RESID 144 (Q): H 8.486 8.486 7.852 0.634 RESID 145 (H): N 114.312 114.312 116.471 -2.159 RESID 145 (H): HA 4.330 4.330 4.255 0.075 RESID 145 (H): CA 56.178 56.178 58.042 -1.864 RESID 145 (H): CB 27.751 27.751 30.533 -2.782 RESID 145 (H): H 7.350 7.350 7.386 -0.036 RESID 146 (G): N 106.537 106.537 105.081 1.456 RESID 146 (G): CA 45.715 45.715 44.891 0.824 RESID 146 (G): H 7.471 7.471 7.723 -0.252 RESID 147 (L): N 123.302 123.302 121.540 1.762 RESID 147 (L): HA 4.496 4.496 4.160 0.336 RESID 147 (L): CA 54.259 54.259 55.630 -1.371 RESID 147 (L): CB 41.033 41.033 42.222 -1.190 RESID 147 (L): H 7.933 7.933 8.231 -0.298 RESID 148 (T): HA 4.523 4.523 4.534 -0.011 RESID 148 (T): CA 61.027 61.027 62.484 -1.457 RESID 148 (T): CB 70.359 70.359 69.656 0.703 RESID 149 (G): CA 47.016 47.016 44.843 2.173 RESID 149 (G): H 8.458 8.458 8.278 0.180 RESID 150 (F): N 123.408 123.408 126.908 -3.500 RESID 150 (F): HA 4.555 4.555 4.709 -0.154 RESID 150 (F): CA 57.964 57.964 57.125 0.839 RESID 150 (F): CB 42.911 42.911 40.750 2.161 RESID 150 (F): H 9.331 9.331 7.919 1.412 RESID 151 (L): N 123.032 123.032 120.155 2.877 RESID 151 (L): HA 3.859 3.859 3.849 0.010 RESID 151 (L): CA 58.454 58.454 58.924 -0.470 RESID 151 (L): CB 40.948 40.948 40.171 0.777 RESID 151 (L): H 8.470 8.470 8.051 0.419 RESID 152 (G): N 108.386 108.386 105.360 3.026 RESID 152 (G): CA 46.676 46.676 47.242 -0.566 RESID 152 (G): H 8.577 8.577 8.543 0.034 RESID 153 (Q): N 122.055 122.055 120.914 1.141 RESID 153 (Q): HA 3.532 3.532 3.528 0.004 RESID 153 (Q): CA 57.844 57.844 57.533 0.311 RESID 153 (Q): CB 26.442 26.442 27.392 -0.950 RESID 153 (Q): H 7.106 7.106 7.094 0.012 RESID 154 (V): N 116.706 116.706 119.831 -3.125 RESID 154 (V): HA 2.428 2.428 3.437 -1.009 RESID 154 (V): CA 66.089 66.089 65.890 0.199 RESID 154 (V): CB 31.463 31.463 30.486 0.977 RESID 154 (V): H 7.033 7.033 8.071 -1.038 RESID 155 (T): N 114.165 114.165 115.378 -1.213 RESID 155 (T): HA 3.317 3.317 3.487 -0.170 RESID 155 (T): CA 67.050 67.050 66.671 0.379 RESID 155 (T): CB 68.307 68.307 68.063 0.244 RESID 155 (T): H 7.860 7.860 8.078 -0.218 RESID 156 (R): N 119.890 119.890 121.599 -1.709 RESID 156 (R): HA 3.769 3.769 3.928 -0.159 RESID 156 (R): CA 58.769 58.769 58.513 0.256 RESID 156 (R): CB 28.693 28.693 29.244 -0.551 RESID 156 (R): H 7.019 7.019 7.637 -0.618 RESID 157 (F): N 118.242 118.242 119.147 -0.905 RESID 157 (F): HA 4.426 4.426 4.295 0.131 RESID 157 (F): CA 56.928 56.928 60.941 -4.013 RESID 157 (F): CB 35.794 35.794 37.964 -2.170 RESID 157 (F): H 8.030 8.030 8.122 -0.092 RESID 158 (V): N 118.961 118.961 119.341 -0.380 RESID 158 (V): HA 3.425 3.425 3.876 -0.451 RESID 158 (V): CA 67.288 67.288 67.344 -0.056 RESID 158 (V): CB 31.554 31.554 31.341 0.213 RESID 158 (V): H 7.607 7.607 8.087 -0.480 RESID 159 (V): N 119.773 119.773 120.181 -0.408 RESID 159 (V): HA 3.358 3.358 3.526 -0.168 RESID 159 (V): CA 67.570 67.570 66.838 0.732 RESID 159 (V): CB 32.355 32.355 31.247 1.108 RESID 159 (V): H 8.039 8.039 8.052 -0.013 RESID 160 (D): N 118.382 118.382 120.653 -2.271 RESID 160 (D): HA 4.293 4.293 4.242 0.051 RESID 160 (D): CA 57.567 57.567 57.327 0.240 RESID 160 (D): CB 41.474 41.474 40.441 1.033 RESID 160 (D): H 8.752 8.752 8.214 0.538 RESID 161 (F): N 119.972 119.972 120.693 -0.721 RESID 161 (F): HA 4.175 4.175 4.062 0.113 RESID 161 (F): CA 62.688 62.688 61.099 1.589 RESID 161 (F): CB 39.789 39.789 39.321 0.468 RESID 161 (F): H 8.558 8.558 8.426 0.132 RESID 162 (M): N 116.261 116.261 119.550 -3.289 RESID 162 (M): HA 3.702 3.702 3.929 -0.227 RESID 162 (M): CA 59.342 59.342 59.900 -0.558 RESID 162 (M): CB 32.081 32.081 32.886 -0.805 RESID 162 (M): H 8.597 8.597 8.667 -0.070 RESID 163 (L): N 119.069 119.069 115.112 3.957 RESID 163 (L): HA 3.952 3.952 4.149 -0.197 RESID 163 (L): CA 57.856 57.856 56.275 1.581 RESID 163 (L): CB 42.236 42.236 41.947 0.289 RESID 163 (L): H 8.291 8.291 7.851 0.440 RESID 164 (H): N 113.591 113.591 115.543 -1.952 RESID 164 (H): HA 4.430 4.430 4.603 -0.173 RESID 164 (H): CA 57.289 57.289 57.016 0.273 RESID 164 (H): CB 28.766 28.766 30.410 -1.644 RESID 164 (H): H 8.111 8.111 7.233 0.878 RESID 165 (H): N 115.730 115.730 117.199 -1.469 RESID 165 (H): HA 4.602 4.602 4.511 0.091 RESID 165 (H): CA 54.752 54.752 55.469 -0.718 RESID 165 (H): CB 26.766 26.766 29.545 -2.779 RESID 165 (H): H 7.789 7.789 7.778 0.011 RESID 166 (C): N 109.533 109.533 115.354 -5.821 RESID 166 (C): HA 4.274 4.274 3.971 0.303 RESID 166 (C): CA 61.452 61.452 60.300 1.152 RESID 166 (C): CB 25.215 25.215 26.734 -1.519 RESID 166 (C): H 7.761 7.761 8.202 -0.441 RESID 167 (I): N 119.980 119.980 119.955 0.025 RESID 167 (I): HA 3.563 3.563 3.712 -0.149 RESID 167 (I): CA 62.212 62.212 63.504 -1.292 RESID 167 (I): CB 35.969 35.969 36.341 -0.372 RESID 167 (I): H 7.574 7.574 8.265 -0.691 RESID 168 (A): N 121.737 121.737 122.475 -0.738 RESID 168 (A): HA 3.775 3.775 3.940 -0.165 RESID 168 (A): CA 55.082 55.082 55.723 -0.641 RESID 168 (A): CB 16.505 16.505 18.224 -1.719 RESID 168 (A): H 7.935 7.935 7.690 0.245 RESID 169 (R): N 118.369 118.369 118.955 -0.586 RESID 169 (R): HA 3.550 3.550 4.000 -0.450 RESID 169 (R): CA 59.581 59.581 58.708 0.873 RESID 169 (R): CB 29.380 29.380 29.482 -0.102 RESID 169 (R): H 7.936 7.936 8.450 -0.514 RESID 170 (W): N 121.173 121.173 121.778 -0.605 RESID 170 (W): HA 3.763 3.763 4.204 -0.441 RESID 170 (W): CA 62.080 62.080 61.067 1.013 RESID 170 (W): CB 29.423 29.423 29.122 0.301 RESID 170 (W): H 7.259 7.259 7.471 -0.212 RESID 171 (I): N 117.994 117.994 118.707 -0.713 RESID 171 (I): HA 2.864 2.864 2.962 -0.098 RESID 171 (I): CA 65.347 65.347 64.817 0.531 RESID 171 (I): CB 37.781 37.781 37.534 0.247 RESID 171 (I): H 8.074 8.074 8.221 -0.147 RESID 172 (A): N 123.588 123.588 120.728 2.860 RESID 172 (A): HA 3.506 3.506 3.891 -0.385 RESID 172 (A): CA 55.685 55.685 54.887 0.798 RESID 172 (A): CB 17.050 17.050 18.310 -1.260 RESID 172 (A): H 8.511 8.511 7.901 0.610 RESID 173 (Q): N 117.382 117.382 116.006 1.376 RESID 173 (Q): HA 3.854 3.854 3.978 -0.124 RESID 173 (Q): CA 57.904 57.904 57.586 0.319 RESID 173 (Q): CB 28.141 28.141 28.706 -0.565 RESID 173 (Q): H 7.898 7.898 7.607 0.291 RESID 174 (R): N 116.800 116.800 116.255 0.545 RESID 174 (R): HA 4.097 4.097 4.036 0.061 RESID 174 (R): CA 55.395 55.395 55.969 -0.574 RESID 174 (R): CB 29.652 29.652 30.299 -0.647 RESID 174 (R): H 6.984 6.984 7.568 -0.584 RESID 175 (G): N 104.194 104.194 105.458 -1.264 RESID 175 (G): CA 44.340 44.340 44.618 -0.278 RESID 175 (G): H 7.418 7.418 7.391 0.027 RESID 176 (G): N 107.629 107.629 108.019 -0.390 RESID 176 (G): CA 43.501 43.501 45.031 -1.530 RESID 176 (G): H 8.072 8.072 7.645 0.427 RESID 177 (W): N 117.887 117.887 121.047 -3.160 RESID 177 (W): HA 4.476 4.476 4.834 -0.358 RESID 177 (W): CA 61.083 61.083 59.327 1.756 RESID 177 (W): CB 30.927 30.927 29.442 1.485 RESID 177 (W): H 8.218 8.218 8.861 -0.643 RESID 178 (V): N 112.929 112.929 119.590 -6.661 RESID 178 (V): HA 3.688 3.688 3.899 -0.211 RESID 178 (V): CA 64.680 64.680 63.591 1.089 RESID 178 (V): CB 31.057 31.057 29.959 1.098 RESID 178 (V): H 8.284 8.284 7.758 0.526 RESID 179 (A): N 125.101 125.101 121.742 3.359 RESID 179 (A): HA 4.009 4.009 4.435 -0.426 RESID 179 (A): CA 54.344 54.344 52.264 2.079 RESID 179 (A): CB 18.555 18.555 18.703 -0.148 RESID 179 (A): H 7.670 7.670 7.717 -0.047 RESID 180 (A): N 119.081 119.081 122.758 -3.677 RESID 180 (A): HA 3.293 3.293 3.770 -0.477 RESID 180 (A): CA 52.783 52.783 54.552 -1.769 RESID 180 (A): CB 18.113 18.113 18.643 -0.530 RESID 180 (A): H 8.058 8.058 7.461 0.597 RESID 181 (L): N 114.169 114.169 113.325 0.844 RESID 181 (L): HA 3.911 3.911 4.318 -0.407 RESID 181 (L): CA 56.128 56.128 55.593 0.535 RESID 181 (L): CB 40.955 40.955 40.087 0.868 RESID 181 (L): H 7.342 7.342 7.977 -0.635 RESID 182 (N): N 115.061 115.061 117.968 -2.907 RESID 182 (N): HA 4.743 4.743 4.745 -0.002 RESID 182 (N): CA 52.508 52.508 53.438 -0.930 RESID 182 (N): CB 39.091 39.091 39.923 -0.832 RESID 182 (N): H 7.289 7.289 7.445 -0.156 RESID 183 (L): N 119.889 119.889 118.844 1.045 RESID 183 (L): HA 4.125 4.125 4.590 -0.465 RESID 183 (L): CA 55.201 55.201 54.055 1.146 RESID 183 (L): CB 42.174 42.174 42.933 -0.759 RESID 183 (L): H 7.148 7.148 7.227 -0.079 RESID 184 (G): N 107.883 107.883 108.419 -0.536 RESID 184 (G): CA 45.256 45.256 46.729 -1.473 RESID 184 (G): H 8.486 8.486 8.488 -0.002 RESID 185 (N): N 118.093 118.093 123.284 -5.191 RESID 185 (N): HA 4.755 4.755 4.835 -0.080 RESID 185 (N): CA 52.812 52.812 52.537 0.275 RESID 185 (N): CB 39.297 39.297 39.242 0.055 RESID 185 (N): H 8.074 8.074 8.498 -0.424 N HA C CA CB H RESID 20 (P): ----- -0.206 ----- 0.443 -0.481 ----- RESID 21 (S): 1.808 -0.102 ----- 0.336 0.389 0.075 RESID 22 (A): 2.186 -0.030 ----- 0.203 -0.933 -0.038 RESID 23 (S): -0.021 -0.458 ----- 0.498 -1.209 -0.203 RESID 24 (E): 1.666 -0.394 ----- -0.206 0.742 -0.283 RESID 25 (E): -0.836 -0.177 ----- 0.698 0.841 -0.309 RESID 26 (Q): 1.299 -0.301 ----- 0.125 -0.084 0.041 RESID 27 (V): -2.755 0.167 ----- -0.327 -0.026 -0.087 RESID 28 (A): 0.450 0.066 ----- 0.507 0.447 0.106 RESID 29 (Q): -0.367 0.167 ----- -0.171 -0.195 0.055 RESID 30 (D): 1.922 0.144 ----- -0.130 1.547 0.619 RESID 31 (T): -2.294 0.137 ----- -0.475 -0.488 -0.133 RESID 32 (E): 0.183 -0.233 ----- 1.281 0.294 -0.601 RESID 33 (E): -2.691 -0.054 ----- -0.307 -0.017 -0.388 RESID 34 (V): 0.202 -0.422 ----- 0.899 0.553 -0.258 RESID 35 (F): -3.086 0.123 ----- -0.454 -0.069 0.557 RESID 36 (R): -1.939 -0.292 ----- -0.147 -0.364 -0.099 RESID 37 (S): -3.337 -0.136 ----- -0.628 0.207 -0.380 RESID 38 (Y): -1.609 -0.184 ----- 0.703 0.292 0.585 RESID 39 (V): -1.012 -0.042 ----- 0.494 0.671 0.395 RESID 40 (F): -2.731 -0.196 ----- 0.304 0.348 -0.446 RESID 41 (Y): -1.357 0.035 ----- 2.986 -0.311 0.233 RESID 42 (R): 2.203 -0.149 ----- -1.706 -3.177 0.744 RESID 43 (H): 1.230 0.019 ----- 0.510 -1.624 0.209 RESID 44 (Q): -1.330 -0.169 ----- -0.158 0.968 -0.106 RESID 45 (Q): -0.653 0.026 ----- -0.779 -0.368 0.278 RESID 46 (E): 1.013 0.010 ----- -0.449 -0.145 0.155 RESID 47 (Q): 1.940 -0.373 ----- -0.197 -0.380 0.291 RESID 48 (E): 0.272 -0.112 ----- -0.652 -0.899 0.123 RESID 49 (A): -0.372 -0.022 ----- -0.409 -0.109 -0.128 RESID 50 (E): -0.629 -0.304 ----- 1.675 -2.240 0.344 RESID 51 (G): 2.640 ----- ----- 0.940 ----- -0.388 RESID 52 (V): 1.468 -0.514 ----- 1.722 -2.315 0.203 RESID 53 (A): 1.632 0.158 ----- -0.910 1.368 -0.503 RESID 54 (A): 1.623 -0.342 ----- -0.046 -1.033 -0.161 RESID 55 (P): ----- -0.259 ----- -0.214 -0.600 ----- RESID 56 (A): 0.112 -0.170 ----- ----- -0.821 0.132 RESID 57 (D): 0.908 -0.034 ----- -1.337 0.722 -0.470 RESID 58 (P): ----- -0.347 ----- 1.056 -0.051 ----- RESID 59 (E): ----- 0.183 ----- -1.223 -2.191 ----- RESID 60 (M): ----- -0.354 ----- -1.139 -0.445 -1.519 RESID 61 (V): -5.774 0.077 ----- -0.871 0.526 -1.409 RESID 62 (T): -1.649 0.357 ----- -1.818 0.751 -0.254 RESID 63 (L): 1.567 -0.406 ----- 0.768 0.321 -1.095 RESID 64 (P): ----- -0.147 ----- 0.153 0.260 ----- RESID 65 (L): -1.367 -0.077 ----- -0.681 0.091 -0.045 RESID 66 (Q): -1.191 -0.578 ----- 0.010 -0.677 -0.148 RESID 67 (P): ----- -0.346 ----- 0.474 0.206 ----- RESID 68 (S): -2.266 -0.299 ----- -0.825 -0.235 -0.390 RESID 69 (S): 0.336 -0.425 ----- -0.053 0.289 0.251 RESID 70 (T): 3.365 -0.132 ----- 0.464 -0.414 0.032 RESID 71 (M): -1.190 0.246 ----- -0.368 0.902 0.171 RESID 72 (G): 2.630 ----- ----- -0.178 ----- -0.021 RESID 73 (Q): 0.215 -0.327 ----- 0.075 0.045 0.151 RESID 74 (V): -1.287 -0.188 ----- -0.050 -0.324 0.554 RESID 75 (G): -0.477 ----- ----- 1.282 ----- 0.375 RESID 76 (R): -2.153 -0.752 ----- 0.010 -0.162 0.192 RESID 77 (Q): -1.017 -0.148 ----- -0.420 -0.679 0.087 RESID 78 (L): -3.656 0.119 ----- -0.799 -0.667 -0.018 RESID 79 (A): 0.296 -0.186 ----- -0.254 -0.269 -0.404 RESID 80 (I): 0.204 0.083 ----- -0.990 0.184 0.168 RESID 81 (I): ----- 0.053 ----- -0.649 0.212 -0.329 RESID 82 (G): ----- ----- ----- 1.128 ----- -0.483 RESID 83 (D): -2.830 -0.044 ----- 0.526 0.487 -0.454 RESID 84 (D): -3.114 -0.242 ----- -0.035 0.166 0.085 RESID 85 (I): 1.390 -0.102 ----- -0.810 0.303 -0.333 RESID 86 (N): -0.440 -0.009 ----- -0.475 -1.158 0.343 RESID 87 (R): 0.206 0.069 ----- 0.077 -0.113 0.346 RESID 88 (R): -1.886 -0.053 ----- -1.218 -0.277 -0.587 RESID 89 (Y): 1.456 -0.272 ----- 2.371 2.288 -0.519 RESID 90 (D): ----- 0.217 ----- 1.377 0.261 0.741 RESID 91 (S): -0.291 -0.027 ----- -0.401 -1.067 0.646 RESID 92 (E): 1.310 -0.147 ----- 0.208 0.336 -0.607 RESID 93 (F): ----- -0.325 ----- 1.287 -1.307 -0.115 RESID 94 (Q): -0.871 -0.057 ----- 1.118 0.790 -0.228 RESID 95 (T): -1.140 -0.114 ----- -0.453 -0.264 0.261 RESID 96 (M): 2.390 0.353 ----- 2.009 1.120 0.361 RESID 97 (L): -2.523 -0.061 ----- 0.083 0.796 0.252 RESID 98 (Q): 1.262 0.061 ----- 0.156 -1.140 0.013 RESID 99 (H): -0.017 0.042 ----- -0.021 -1.126 -0.295 RESID 100 (L): 1.519 -0.193 ----- 0.143 0.041 0.606 RESID 101 (Q): -3.931 -0.086 ----- 0.248 0.881 -0.050 RESID 102 (P): ----- 0.770 ----- -0.469 -0.296 ----- RESID 103 (T): 8.608 -0.219 ----- -0.358 0.540 1.318 RESID 104 (A): -1.664 -0.855 ----- 0.030 -0.620 0.140 RESID 105 (E): -1.592 -0.201 ----- -0.206 0.232 -0.782 RESID 106 (N): -1.976 0.293 ----- 0.012 -0.508 -0.578 RESID 107 (A): -3.238 -0.336 ----- 1.470 -0.660 0.754 RESID 108 (Y): 1.262 -0.780 ----- 0.312 0.347 0.779 RESID 109 (E): 2.331 -0.024 ----- 0.328 0.193 0.749 RESID 110 (Y): -0.850 0.068 ----- -2.305 -2.112 0.497 RESID 111 (F): -1.933 -0.277 ----- 1.383 0.383 0.247 RESID 112 (T): 0.898 0.179 ----- 0.947 0.406 -0.201 RESID 113 (K): 1.928 -0.215 ----- 1.357 0.968 0.933 RESID 114 (I): 0.739 -0.509 ----- 2.370 1.155 0.177 RESID 115 (A): -0.595 -0.746 ----- -0.484 -0.958 0.079 RESID 116 (T): -2.190 -0.426 ----- 1.107 -0.395 0.072 RESID 117 (S): 0.849 -0.290 ----- 0.492 -0.486 -0.631 RESID 118 (L): -0.916 -0.354 ----- 0.593 -0.483 0.121 RESID 119 (F): -3.455 0.092 ----- 1.305 0.947 -1.516 RESID 120 (E): 3.619 -0.280 ----- 1.275 -0.805 -0.173 RESID 121 (S): -6.365 -0.009 ----- -1.555 -1.147 -0.446 RESID 122 (G): 2.443 ----- ----- -0.378 ----- -0.635 RESID 123 (I): -2.542 -0.502 ----- 0.760 1.829 -0.346 RESID 124 (N): -4.744 -0.784 ----- -0.440 -1.896 -1.550 RESID 125 (W): -3.561 -0.115 ----- 0.270 0.737 -0.227 RESID 126 (G): 0.744 ----- ----- 1.002 ----- 0.407 RESID 127 (R): -2.478 -0.249 ----- 0.567 1.273 0.402 RESID 128 (V): 0.296 -0.259 ----- 1.769 -0.407 -0.397 RESID 129 (V): 0.248 -0.217 ----- 1.175 -0.408 0.803 RESID 130 (A): -0.286 -0.026 ----- -0.287 -0.957 0.661 RESID 131 (L): 0.568 -0.601 ----- -0.371 -1.543 -0.233 RESID 132 (L): 1.756 -0.410 ----- 1.029 -2.046 0.407 RESID 133 (G): -1.351 ----- ----- 0.635 ----- 0.427 RESID 134 (F): 2.168 -0.013 ----- 1.349 0.108 0.084 RESID 135 (G): -2.702 ----- ----- 0.634 ----- 1.016 RESID 136 (Y): -1.921 -0.119 ----- -0.185 -0.248 0.588 RESID 137 (R): -2.092 -0.516 ----- -0.177 -0.792 0.772 RESID 138 (L): 2.589 -0.219 ----- 0.137 -0.407 0.859 RESID 139 (A): 0.412 -0.600 ----- 0.617 -1.419 0.328 RESID 140 (L): 1.718 -0.442 ----- 0.879 -0.017 0.293 RESID 141 (H): 1.369 -0.498 ----- 3.480 0.201 0.333 RESID 142 (V): -5.521 -0.264 ----- 3.563 -2.584 1.187 RESID 143 (Y): 2.079 0.253 ----- 1.057 1.176 -0.133 RESID 144 (Q): 1.247 0.309 ----- 0.054 0.362 0.634 RESID 145 (H): -2.159 0.075 ----- -1.864 -2.782 -0.036 RESID 146 (G): 1.456 ----- ----- 0.824 ----- -0.252 RESID 147 (L): 1.762 0.336 ----- -1.371 -1.190 -0.298 RESID 148 (T): ----- -0.011 ----- -1.457 0.703 ----- RESID 149 (G): ----- ----- ----- 2.173 ----- 0.180 RESID 150 (F): -3.500 -0.154 ----- 0.839 2.161 1.412 RESID 151 (L): 2.877 0.010 ----- -0.470 0.777 0.419 RESID 152 (G): 3.026 ----- ----- -0.566 ----- 0.034 RESID 153 (Q): 1.141 0.004 ----- 0.311 -0.950 0.012 RESID 154 (V): -3.125 -1.009 ----- 0.199 0.977 -1.038 RESID 155 (T): -1.213 -0.170 ----- 0.379 0.244 -0.218 RESID 156 (R): -1.709 -0.159 ----- 0.256 -0.551 -0.618 RESID 157 (F): -0.905 0.131 ----- -4.013 -2.170 -0.092 RESID 158 (V): -0.380 -0.451 ----- -0.056 0.213 -0.480 RESID 159 (V): -0.408 -0.168 ----- 0.732 1.108 -0.013 RESID 160 (D): -2.271 0.051 ----- 0.240 1.033 0.538 RESID 161 (F): -0.721 0.113 ----- 1.589 0.468 0.132 RESID 162 (M): -3.289 -0.227 ----- -0.558 -0.805 -0.070 RESID 163 (L): 3.957 -0.197 ----- 1.581 0.289 0.440 RESID 164 (H): -1.952 -0.173 ----- 0.273 -1.644 0.878 RESID 165 (H): -1.469 0.091 ----- -0.718 -2.779 0.011 RESID 166 (C): -5.821 0.303 ----- 1.152 -1.519 -0.441 RESID 167 (I): 0.025 -0.149 ----- -1.292 -0.372 -0.691 RESID 168 (A): -0.738 -0.165 ----- -0.641 -1.719 0.245 RESID 169 (R): -0.586 -0.450 ----- 0.873 -0.102 -0.514 RESID 170 (W): -0.605 -0.441 ----- 1.013 0.301 -0.212 RESID 171 (I): -0.713 -0.098 ----- 0.531 0.247 -0.147 RESID 172 (A): 2.860 -0.385 ----- 0.798 -1.260 0.610 RESID 173 (Q): 1.376 -0.124 ----- 0.319 -0.565 0.291 RESID 174 (R): 0.545 0.061 ----- -0.574 -0.647 -0.584 RESID 175 (G): -1.264 ----- ----- -0.278 ----- 0.027 RESID 176 (G): -0.390 ----- ----- -1.530 ----- 0.427 RESID 177 (W): -3.160 -0.358 ----- 1.756 1.485 -0.643 RESID 178 (V): -6.661 -0.211 ----- 1.089 1.098 0.526 RESID 179 (A): 3.359 -0.426 ----- 2.079 -0.148 -0.047 RESID 180 (A): -3.677 -0.477 ----- -1.769 -0.530 0.597 RESID 181 (L): 0.844 -0.407 ----- 0.535 0.868 -0.635 RESID 182 (N): -2.907 -0.002 ----- -0.930 -0.832 -0.156 RESID 183 (L): 1.045 -0.465 ----- 1.146 -0.759 -0.079 RESID 184 (G): -0.536 ----- ----- -1.473 ----- -0.002 RESID 185 (N): -5.191 -0.080 ----- 0.275 0.055 -0.424 DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 153 Average Difference: 0.435 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 181 Average Difference: 0.120 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 166 Average Difference: -0.185 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 153 Average Difference: 0.183 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 159 Average Difference: -0.017 +/- 0.514 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.724 0.110 RESID 19 (L): HA 4.523 4.523 4.744 -0.221 RESID 19 (L): CA 52.690 52.690 52.777 -0.087 RESID 19 (L): CB 41.808 41.808 41.611 0.197 RESID 19 (L): H 8.080 8.080 7.944 0.136 RESID 20 (P): HA 4.353 4.353 4.547 -0.194 RESID 20 (P): CA 62.826 62.826 62.362 0.464 RESID 20 (P): CB 31.969 31.969 32.325 -0.356 RESID 21 (S): N 116.268 116.268 114.129 2.139 RESID 21 (S): HA 4.249 4.249 4.442 -0.193 RESID 21 (S): CA 58.338 58.338 57.933 0.405 RESID 21 (S): CB 63.856 63.856 64.194 -0.337 RESID 21 (S): H 8.246 8.246 8.223 0.023 RESID 22 (A): N 125.246 125.246 122.056 3.190 RESID 22 (A): HA 4.405 4.405 4.448 -0.043 RESID 22 (A): CA 52.086 52.086 51.743 0.343 RESID 22 (A): CB 19.582 19.582 20.178 -0.596 RESID 22 (A): H 8.192 8.192 8.254 -0.062 RESID 23 (S): N 114.236 114.236 113.857 0.379 RESID 23 (S): HA 4.469 4.469 4.958 -0.489 RESID 23 (S): CA 57.386 57.386 56.887 0.499 RESID 23 (S): CB 64.582 64.582 65.763 -1.181 RESID 23 (S): H 8.081 8.081 8.326 -0.245 RESID 24 (E): N 124.005 124.005 122.776 1.229 RESID 24 (E): HA 3.534 3.534 3.917 -0.383 RESID 24 (E): CA 59.772 59.772 59.884 -0.112 RESID 24 (E): CB 29.798 29.798 29.049 0.749 RESID 24 (E): H 8.702 8.702 8.985 -0.283 RESID 25 (E): N 118.390 118.390 119.196 -0.806 RESID 25 (E): HA 3.796 3.796 3.943 -0.147 RESID 25 (E): CA 59.939 59.939 59.217 0.722 RESID 25 (E): CB 29.217 29.217 28.361 0.856 RESID 25 (E): H 8.559 8.559 8.845 -0.286 RESID 26 (Q): N 120.776 120.776 119.266 1.510 RESID 26 (Q): HA 3.916 3.916 4.210 -0.294 RESID 26 (Q): CA 58.343 58.343 58.278 0.065 RESID 26 (Q): CB 28.119 28.119 28.233 -0.114 RESID 26 (Q): H 7.764 7.764 7.677 0.087 RESID 27 (V): N 118.723 118.723 121.202 -2.479 RESID 27 (V): HA 3.933 3.933 3.800 0.133 RESID 27 (V): CA 66.285 66.285 66.532 -0.247 RESID 27 (V): CB 31.596 31.596 31.033 0.563 RESID 27 (V): H 8.062 8.062 8.118 -0.056 RESID 28 (A): N 122.902 122.902 122.419 0.483 RESID 28 (A): HA 4.026 4.026 3.938 0.088 RESID 28 (A): CA 56.178 56.178 55.601 0.577 RESID 28 (A): CB 18.463 18.463 18.084 0.379 RESID 28 (A): H 8.412 8.412 8.337 0.075 RESID 29 (Q): N 117.996 117.996 118.418 -0.422 RESID 29 (Q): HA 4.084 4.084 3.908 0.176 RESID 29 (Q): CA 59.063 59.063 59.153 -0.090 RESID 29 (Q): CB 28.452 28.452 28.649 -0.197 RESID 29 (Q): H 7.900 7.900 7.845 0.055 RESID 30 (D): N 121.907 121.907 119.379 2.528 RESID 30 (D): HA 4.521 4.521 4.356 0.165 RESID 30 (D): CA 57.038 57.038 57.220 -0.182 RESID 30 (D): CB 41.939 41.939 40.335 1.604 RESID 30 (D): H 8.888 8.888 8.242 0.646 RESID 31 (T): N 114.861 114.861 116.718 -1.857 RESID 31 (T): HA 3.493 3.493 3.323 0.170 RESID 31 (T): CA 66.946 66.946 67.040 -0.094 RESID 31 (T): CB 68.523 68.523 68.923 -0.400 RESID 31 (T): H 8.069 8.069 8.192 -0.123 RESID 32 (E): N 120.848 120.848 120.768 0.080 RESID 32 (E): HA 3.597 3.597 3.945 -0.348 RESID 32 (E): CA 60.899 60.899 59.515 1.384 RESID 32 (E): CB 28.963 28.963 28.762 0.201 RESID 32 (E): H 7.578 7.578 8.113 -0.535 RESID 33 (E): N 117.741 117.741 119.971 -2.230 RESID 33 (E): HA 3.938 3.938 4.008 -0.070 RESID 33 (E): CA 58.768 58.768 59.337 -0.569 RESID 33 (E): CB 29.708 29.708 29.570 0.138 RESID 33 (E): H 7.446 7.446 7.851 -0.405 RESID 34 (V): N 120.239 120.239 119.491 0.748 RESID 34 (V): HA 3.108 3.108 3.629 -0.521 RESID 34 (V): CA 66.979 66.979 66.128 0.851 RESID 34 (V): CB 31.884 31.884 30.813 1.071 RESID 34 (V): H 7.792 7.792 8.116 -0.324 RESID 35 (F): N 117.559 117.559 120.901 -3.342 RESID 35 (F): HA 4.209 4.209 4.130 0.079 RESID 35 (F): CA 61.592 61.592 61.817 -0.225 RESID 35 (F): CB 39.066 39.066 38.972 0.094 RESID 35 (F): H 8.895 8.895 8.538 0.357 RESID 36 (R): N 116.705 116.705 119.004 -2.299 RESID 36 (R): HA 3.555 3.555 3.749 -0.194 RESID 36 (R): CA 59.906 59.906 59.276 0.630 RESID 36 (R): CB 29.654 29.654 29.803 -0.149 RESID 36 (R): H 8.182 8.182 8.169 0.013 RESID 37 (S): N 112.628 112.628 115.396 -2.768 RESID 37 (S): HA 4.122 4.122 4.149 -0.027 RESID 37 (S): CA 61.258 61.258 61.520 -0.262 RESID 37 (S): CB 63.089 63.089 62.932 0.157 RESID 37 (S): H 7.845 7.845 8.120 -0.275 RESID 38 (Y): N 122.458 122.458 124.347 -1.889 RESID 38 (Y): HA 3.927 3.927 4.041 -0.114 RESID 38 (Y): CA 62.006 62.006 62.014 -0.008 RESID 38 (Y): CB 38.892 38.892 38.406 0.486 RESID 38 (Y): H 8.793 8.793 8.160 0.633 RESID 39 (V): N 115.951 115.951 117.451 -1.500 RESID 39 (V): HA 3.209 3.209 3.305 -0.096 RESID 39 (V): CA 65.982 65.982 65.432 0.550 RESID 39 (V): CB 30.884 30.884 30.574 0.310 RESID 39 (V): H 8.348 8.348 7.968 0.380 RESID 40 (F): N 119.608 119.608 121.683 -2.075 RESID 40 (F): HA 3.915 3.915 4.101 -0.186 RESID 40 (F): CA 61.651 61.651 61.493 0.158 RESID 40 (F): CB 39.411 39.411 39.259 0.152 RESID 40 (F): H 7.596 7.596 7.940 -0.344 RESID 41 (Y): N 117.686 117.686 119.265 -1.579 RESID 41 (Y): HA 3.818 3.818 3.798 0.020 RESID 41 (Y): CA 63.446 63.446 60.167 3.279 RESID 41 (Y): CB 37.528 37.528 37.791 -0.263 RESID 41 (Y): H 8.578 8.578 8.262 0.316 RESID 42 (R): N 121.382 121.382 119.550 1.832 RESID 42 (R): HA 3.581 3.581 3.622 -0.041 RESID 42 (R): CA 57.999 57.999 60.013 -2.014 RESID 42 (R): CB 26.992 26.992 29.858 -2.866 RESID 42 (R): H 8.784 8.784 8.493 0.291 RESID 43 (H): N 118.684 118.684 118.218 0.466 RESID 43 (H): HA 4.291 4.291 4.156 0.135 RESID 43 (H): CA 60.041 60.041 60.080 -0.039 RESID 43 (H): CB 27.938 27.938 29.613 -1.675 RESID 43 (H): H 8.268 8.268 7.962 0.306 RESID 44 (Q): N 117.841 117.841 119.077 -1.236 RESID 44 (Q): HA 3.638 3.638 3.735 -0.097 RESID 44 (Q): CA 58.681 58.681 59.072 -0.391 RESID 44 (Q): CB 28.977 28.977 28.230 0.747 RESID 44 (Q): H 7.722 7.722 7.770 -0.048 RESID 45 (Q): N 117.756 117.756 117.428 0.328 RESID 45 (Q): HA 3.932 3.932 4.048 -0.116 RESID 45 (Q): CA 57.923 57.923 58.298 -0.375 RESID 45 (Q): CB 28.039 28.039 28.807 -0.768 RESID 45 (Q): H 7.808 7.808 7.588 0.220 RESID 46 (E): N 119.876 119.876 119.668 0.208 RESID 46 (E): HA 3.951 3.951 3.934 0.017 RESID 46 (E): CA 58.956 58.956 59.389 -0.433 RESID 46 (E): CB 29.166 29.166 28.834 0.332 RESID 46 (E): H 7.781 7.781 8.404 -0.623 RESID 47 (Q): N 118.282 118.282 117.669 0.613 RESID 47 (Q): HA 3.800 3.800 4.120 -0.320 RESID 47 (Q): CA 57.892 57.892 58.603 -0.711 RESID 47 (Q): CB 28.662 28.662 28.499 0.163 RESID 47 (Q): H 7.775 7.775 7.868 -0.093 RESID 48 (E): N 118.519 118.519 117.824 0.695 RESID 48 (E): HA 4.009 4.009 4.074 -0.065 RESID 48 (E): CA 57.586 57.586 58.519 -0.933 RESID 48 (E): CB 28.922 28.922 29.229 -0.307 RESID 48 (E): H 7.721 7.721 8.048 -0.327 RESID 49 (A): N 121.657 121.657 121.848 -0.191 RESID 49 (A): HA 4.140 4.140 4.326 -0.186 RESID 49 (A): CA 53.389 53.389 53.119 0.270 RESID 49 (A): CB 19.111 19.111 20.050 -0.939 RESID 49 (A): H 7.675 7.675 7.820 -0.145 RESID 50 (E): N 116.803 116.803 113.554 3.249 RESID 50 (E): HA 4.182 4.182 4.461 -0.279 RESID 50 (E): CA 56.420 56.420 55.445 0.975 RESID 50 (E): CB 29.798 29.798 31.433 -1.635 RESID 50 (E): H 8.106 8.106 8.366 -0.260 RESID 51 (G): N 109.812 109.812 106.829 2.983 RESID 51 (G): CA 45.739 45.739 44.735 1.004 RESID 51 (G): H 8.060 8.060 8.253 -0.193 RESID 52 (V): N 118.668 118.668 118.449 0.219 RESID 52 (V): HA 4.001 4.001 3.842 0.159 RESID 52 (V): CA 62.175 62.175 64.072 -1.897 RESID 52 (V): CB 32.294 32.294 31.433 0.861 RESID 52 (V): H 7.718 7.718 8.044 -0.326 RESID 53 (A): N 125.624 125.624 126.116 -0.492 RESID 53 (A): HA 4.220 4.220 4.101 0.119 RESID 53 (A): CA 51.869 51.869 52.496 -0.627 RESID 53 (A): CB 19.065 19.065 17.466 1.599 RESID 53 (A): H 8.073 8.073 8.731 -0.658 RESID 54 (A): N 123.638 123.638 122.079 1.559 RESID 54 (A): HA 4.472 4.472 4.424 0.048 RESID 54 (A): CA 49.869 49.869 50.894 -1.025 RESID 54 (A): CB 18.488 18.488 19.206 -0.718 RESID 54 (A): H 7.718 7.718 7.700 0.018 RESID 55 (P): HA 4.292 4.292 4.457 -0.165 RESID 55 (P): CA 62.966 62.966 63.277 -0.311 RESID 55 (P): CB 31.754 31.754 32.213 -0.459 RESID 56 (A): N 124.218 124.218 126.377 -2.159 RESID 56 (A): HA 4.220 4.220 4.468 -0.248 RESID 56 (A): CB 19.119 19.119 19.561 -0.442 RESID 56 (A): H 8.259 8.259 8.503 -0.244 RESID 57 (D): N 120.884 120.884 120.126 0.758 RESID 57 (D): HA 4.572 4.572 5.165 -0.593 RESID 57 (D): CA 52.742 52.742 51.200 1.542 RESID 57 (D): CB 41.642 41.642 41.465 0.177 RESID 57 (D): H 7.829 7.829 8.461 -0.632 RESID 58 (P): HA 4.052 4.052 4.467 -0.415 RESID 58 (P): CA 64.128 64.128 63.633 0.495 RESID 58 (P): CB 31.989 31.989 32.612 -0.623 RESID 59 (E): HA 4.549 4.549 4.385 0.164 RESID 59 (E): CA 54.266 54.266 56.021 -1.755 RESID 59 (E): CB 29.285 29.285 31.116 -1.831 RESID 60 (M): HA 3.846 3.846 4.171 -0.325 RESID 60 (M): CA 57.219 57.219 58.327 -1.108 RESID 60 (M): CB 31.894 31.894 32.694 -0.800 RESID 60 (M): H 7.070 7.070 8.755 -1.685 RESID 61 (V): N 113.014 113.014 114.741 -1.727 RESID 61 (V): HA 4.051 4.051 3.879 0.172 RESID 61 (V): CA 62.799 62.799 63.204 -0.405 RESID 61 (V): CB 31.993 31.993 31.877 0.116 RESID 61 (V): H 6.833 6.833 7.697 -0.864 RESID 62 (T): N 110.188 110.188 111.626 -1.438 RESID 62 (T): HA 4.230 4.230 3.753 0.477 RESID 62 (T): CA 60.947 60.947 63.368 -2.421 RESID 62 (T): CB 69.192 69.192 68.203 0.990 RESID 62 (T): H 7.101 7.101 7.595 -0.494 RESID 63 (L): N 125.158 125.158 123.715 1.443 RESID 63 (L): HA 4.205 4.205 4.740 -0.535 RESID 63 (L): CA 52.688 52.688 51.201 1.487 RESID 63 (L): CB 42.252 42.252 41.838 0.414 RESID 63 (L): H 7.079 7.079 8.520 -1.441 RESID 64 (P): HA 4.282 4.282 4.413 -0.131 RESID 64 (P): CA 62.613 62.613 62.563 0.050 RESID 64 (P): CB 30.705 30.705 29.592 1.113 RESID 65 (L): N 122.384 122.384 119.361 3.023 RESID 65 (L): HA 4.234 4.234 4.577 -0.343 RESID 65 (L): CA 54.499 54.499 54.021 0.478 RESID 65 (L): CB 43.438 43.438 43.056 0.382 RESID 65 (L): H 7.653 7.653 7.578 0.075 RESID 66 (Q): N 121.802 121.802 120.038 1.764 RESID 66 (Q): HA 4.209 4.209 4.832 -0.623 RESID 66 (Q): CA 52.783 52.783 52.546 0.237 RESID 66 (Q): CB 28.136 28.136 29.378 -1.242 RESID 66 (Q): H 8.634 8.634 8.769 -0.135 RESID 67 (P): HA 4.139 4.139 4.477 -0.338 RESID 67 (P): CA 64.488 64.488 64.114 0.374 RESID 67 (P): CB 32.003 32.003 32.033 -0.030 RESID 68 (S): N 111.024 111.024 112.916 -1.892 RESID 68 (S): HA 4.313 4.313 4.441 -0.128 RESID 68 (S): CA 57.991 57.991 58.803 -0.812 RESID 68 (S): CB 63.252 63.252 63.459 -0.207 RESID 68 (S): H 8.119 8.119 8.250 -0.131 RESID 69 (S): N 117.598 117.598 116.853 0.745 RESID 69 (S): HA 4.440 4.440 4.631 -0.191 RESID 69 (S): CA 57.518 57.518 57.378 0.140 RESID 69 (S): CB 64.587 64.587 64.761 -0.174 RESID 69 (S): H 7.723 7.723 7.494 0.229 RESID 70 (T): N 121.887 121.887 120.795 1.092 RESID 70 (T): HA 3.873 3.873 4.020 -0.147 RESID 70 (T): CA 66.723 66.723 66.559 0.164 RESID 70 (T): CB 68.385 68.385 68.906 -0.521 RESID 70 (T): H 8.827 8.827 8.757 0.070 RESID 71 (M): N 117.344 117.344 117.574 -0.230 RESID 71 (M): HA 4.469 4.469 4.249 0.220 RESID 71 (M): CA 56.260 56.260 57.352 -1.092 RESID 71 (M): CB 31.696 31.696 31.017 0.679 RESID 71 (M): H 8.454 8.454 8.321 0.133 RESID 72 (G): N 108.884 108.884 105.524 3.360 RESID 72 (G): CA 46.884 46.884 46.593 0.291 RESID 72 (G): H 7.979 7.979 8.236 -0.257 RESID 73 (Q): N 121.522 121.522 120.928 0.594 RESID 73 (Q): HA 3.857 3.857 4.238 -0.381 RESID 73 (Q): CA 58.220 58.220 58.135 0.085 RESID 73 (Q): CB 28.309 28.309 28.359 -0.050 RESID 73 (Q): H 7.859 7.859 7.655 0.204 RESID 74 (V): N 121.291 121.291 122.117 -0.826 RESID 74 (V): HA 3.359 3.359 3.702 -0.343 RESID 74 (V): CA 67.150 67.150 66.338 0.812 RESID 74 (V): CB 31.249 31.249 31.312 -0.063 RESID 74 (V): H 8.155 8.155 7.371 0.784 RESID 75 (G): N 105.037 105.037 105.556 -0.519 RESID 75 (G): CA 48.385 48.385 47.221 1.164 RESID 75 (G): H 8.154 8.154 7.742 0.412 RESID 76 (R): N 119.292 119.292 120.785 -1.493 RESID 76 (R): HA 3.320 3.320 4.189 -0.869 RESID 76 (R): CA 59.540 59.540 59.825 -0.285 RESID 76 (R): CB 30.130 30.130 30.327 -0.197 RESID 76 (R): H 7.512 7.512 7.664 -0.152 RESID 77 (Q): N 118.008 118.008 119.133 -1.125 RESID 77 (Q): HA 3.951 3.951 4.130 -0.179 RESID 77 (Q): CA 58.337 58.337 58.722 -0.385 RESID 77 (Q): CB 27.512 27.512 27.956 -0.444 RESID 77 (Q): H 7.852 7.852 7.772 0.080 RESID 78 (L): N 116.018 116.018 119.807 -3.789 RESID 78 (L): HA 4.078 4.078 3.957 0.121 RESID 78 (L): CA 57.391 57.391 58.018 -0.627 RESID 78 (L): CB 40.999 40.999 41.629 -0.630 RESID 78 (L): H 8.412 8.412 8.295 0.117 RESID 79 (A): N 120.914 120.914 119.574 1.340 RESID 79 (A): HA 3.896 3.896 4.074 -0.178 RESID 79 (A): CA 54.789 54.789 54.762 0.027 RESID 79 (A): CB 17.880 17.880 18.354 -0.474 RESID 79 (A): H 7.789 7.789 8.066 -0.277 RESID 80 (I): N 117.984 117.984 118.050 -0.066 RESID 80 (I): HA 3.895 3.895 3.811 0.084 RESID 80 (I): CA 63.576 63.576 64.829 -1.253 RESID 80 (I): CB 38.607 38.607 38.578 0.029 RESID 80 (I): H 7.690 7.690 7.452 0.238 RESID 81 (I): HA 3.984 3.984 4.005 -0.021 RESID 81 (I): CA 63.608 63.608 63.809 -0.201 RESID 81 (I): CB 37.587 37.587 37.541 0.046 RESID 81 (I): H 7.910 7.910 7.955 -0.045 RESID 82 (G): CA 45.566 45.566 44.871 0.695 RESID 82 (G): H 7.765 7.765 8.156 -0.391 RESID 83 (D): N 119.914 119.914 122.875 -2.961 RESID 83 (D): HA 4.332 4.332 4.358 -0.026 RESID 83 (D): CA 58.161 58.161 57.653 0.508 RESID 83 (D): CB 41.771 41.771 41.089 0.682 RESID 83 (D): H 7.400 7.400 7.667 -0.267 RESID 84 (D): N 116.566 116.566 119.167 -2.601 RESID 84 (D): HA 4.200 4.200 4.371 -0.171 RESID 84 (D): CA 57.270 57.270 57.814 -0.544 RESID 84 (D): CB 40.593 40.593 40.771 -0.178 RESID 84 (D): H 8.523 8.523 8.112 0.411 RESID 85 (I): N 120.454 120.454 119.082 1.372 RESID 85 (I): HA 3.753 3.753 3.857 -0.104 RESID 85 (I): CA 63.782 63.782 64.803 -1.021 RESID 85 (I): CB 37.546 37.546 37.190 0.356 RESID 85 (I): H 7.707 7.707 8.192 -0.485 RESID 86 (N): N 118.583 118.583 118.808 -0.225 RESID 86 (N): HA 4.472 4.472 4.581 -0.109 RESID 86 (N): CA 56.087 56.087 56.272 -0.185 RESID 86 (N): CB 37.614 37.614 38.265 -0.651 RESID 86 (N): H 8.440 8.440 8.152 0.288 RESID 87 (R): N 117.819 117.819 119.011 -1.192 RESID 87 (R): HA 4.043 4.043 3.982 0.061 RESID 87 (R): CA 59.035 59.035 58.780 0.255 RESID 87 (R): CB 29.845 29.845 29.644 0.201 RESID 87 (R): H 8.214 8.214 8.030 0.184 RESID 88 (R): N 117.971 117.971 117.889 0.082 RESID 88 (R): HA 3.965 3.965 3.991 -0.026 RESID 88 (R): CA 58.161 58.161 58.901 -0.741 RESID 88 (R): CB 30.376 30.376 30.762 -0.386 RESID 88 (R): H 7.438 7.438 7.967 -0.529 RESID 89 (Y): N 114.591 114.591 114.786 -0.195 RESID 89 (Y): HA 4.753 4.753 4.600 0.153 RESID 89 (Y): CA 59.481 59.481 59.810 -0.329 RESID 89 (Y): CB 39.610 39.610 39.659 -0.049 RESID 89 (Y): H 7.635 7.635 8.250 -0.615 RESID 90 (D): HA 4.820 4.820 4.407 0.413 RESID 90 (D): CA 58.200 58.200 57.575 0.625 RESID 90 (D): CB 41.407 41.407 40.788 0.620 RESID 90 (D): H 8.282 8.282 8.104 0.178 RESID 91 (S): N 115.266 115.266 115.334 -0.068 RESID 91 (S): HA 4.170 4.170 4.277 -0.107 RESID 91 (S): CA 61.780 61.780 61.779 0.000 RESID 91 (S): CB 61.891 61.891 63.063 -1.172 RESID 91 (S): H 8.717 8.717 8.259 0.458 RESID 92 (E): N 122.093 122.093 122.011 0.082 RESID 92 (E): HA 4.056 4.056 4.163 -0.107 RESID 92 (E): CA 58.928 58.928 58.536 0.392 RESID 92 (E): CB 29.796 29.796 29.324 0.472 RESID 92 (E): H 8.025 8.025 7.918 0.107 RESID 93 (F): HA 4.171 4.171 4.080 0.091 RESID 93 (F): CA 60.704 60.704 60.505 0.199 RESID 93 (F): CB 38.780 38.780 39.169 -0.389 RESID 93 (F): H 7.801 7.801 8.400 -0.599 RESID 94 (Q): N 118.578 118.578 116.397 2.181 RESID 94 (Q): HA 3.847 3.847 3.666 0.181 RESID 94 (Q): CA 59.981 59.981 58.807 1.174 RESID 94 (Q): CB 28.415 28.415 27.893 0.522 RESID 94 (Q): H 8.609 8.609 7.945 0.664 RESID 95 (T): N 116.128 116.128 117.635 -1.507 RESID 95 (T): HA 3.811 3.811 3.995 -0.184 RESID 95 (T): CA 66.391 66.391 66.368 0.023 RESID 95 (T): CB 68.361 68.361 68.468 -0.107 RESID 95 (T): H 7.826 7.826 7.931 -0.105 RESID 96 (M): N 120.474 120.474 118.566 1.908 RESID 96 (M): HA 3.933 3.933 3.365 0.568 RESID 96 (M): CA 59.949 59.949 57.903 2.046 RESID 96 (M): CB 33.087 33.087 31.968 1.119 RESID 96 (M): H 7.728 7.728 7.278 0.450 RESID 97 (L): N 118.904 118.904 120.988 -2.084 RESID 97 (L): HA 3.604 3.604 3.600 0.004 RESID 97 (L): CA 57.771 57.771 57.368 0.403 RESID 97 (L): CB 40.836 40.836 41.020 -0.185 RESID 97 (L): H 8.112 8.112 7.723 0.389 RESID 98 (Q): N 116.798 116.798 116.221 0.577 RESID 98 (Q): HA 4.003 4.003 4.060 -0.057 RESID 98 (Q): CA 58.337 58.337 58.295 0.042 RESID 98 (Q): CB 27.659 27.659 28.792 -1.133 RESID 98 (Q): H 7.754 7.754 7.684 0.070 RESID 99 (H): N 115.943 115.943 117.188 -1.245 RESID 99 (H): HA 4.442 4.442 4.295 0.147 RESID 99 (H): CA 57.025 57.025 57.657 -0.632 RESID 99 (H): CB 28.848 28.848 29.772 -0.924 RESID 99 (H): H 7.504 7.504 7.477 0.027 RESID 100 (L): N 121.347 121.347 119.445 1.902 RESID 100 (L): HA 3.803 3.803 4.004 -0.201 RESID 100 (L): CA 56.801 56.801 56.533 0.268 RESID 100 (L): CB 42.563 42.563 42.415 0.148 RESID 100 (L): H 8.013 8.013 7.596 0.417 RESID 101 (Q): N 110.029 110.029 115.463 -5.434 RESID 101 (Q): HA 4.003 4.003 4.168 -0.165 RESID 101 (Q): CA 55.685 55.685 55.645 0.040 RESID 101 (Q): CB 27.301 27.301 26.726 0.575 RESID 101 (Q): H 7.763 7.763 7.734 0.029 RESID 102 (P): HA 4.926 4.926 4.661 0.265 RESID 102 (P): CA 62.372 62.372 63.016 -0.644 RESID 102 (P): CB 31.963 31.963 32.933 -0.970 RESID 103 (T): N 114.119 114.119 108.020 6.099 RESID 103 (T): HA 4.420 4.420 4.480 -0.060 RESID 103 (T): CA 58.716 58.716 59.547 -0.831 RESID 103 (T): CB 72.929 72.929 72.160 0.769 RESID 103 (T): H 9.386 9.386 8.105 1.281 RESID 104 (A): N 120.374 120.374 121.616 -1.242 RESID 104 (A): HA 3.737 3.737 3.984 -0.247 RESID 104 (A): CA 54.782 54.782 54.019 0.763 RESID 104 (A): CB 18.050 18.050 18.006 0.044 RESID 104 (A): H 8.723 8.723 8.362 0.361 RESID 105 (E): N 113.834 113.834 115.303 -1.469 RESID 105 (E): HA 4.122 4.122 4.325 -0.203 RESID 105 (E): CA 58.707 58.707 58.570 0.137 RESID 105 (E): CB 29.445 29.445 29.425 0.020 RESID 105 (E): H 7.969 7.969 8.372 -0.403 RESID 106 (N): N 114.135 114.135 117.148 -3.013 RESID 106 (N): HA 4.781 4.781 4.272 0.509 RESID 106 (N): CA 52.222 52.222 52.274 -0.052 RESID 106 (N): CB 38.983 38.983 38.435 0.548 RESID 106 (N): H 7.151 7.151 7.681 -0.530 RESID 107 (A): N 121.280 121.280 123.612 -2.332 RESID 107 (A): HA 3.858 3.858 3.970 -0.112 RESID 107 (A): CA 56.988 56.988 55.827 1.161 RESID 107 (A): CB 18.278 18.278 18.743 -0.465 RESID 107 (A): H 7.940 7.940 7.302 0.638 RESID 108 (Y): N 117.339 117.339 115.553 1.786 RESID 108 (Y): HA 3.048 3.048 3.903 -0.855 RESID 108 (Y): CA 60.578 60.578 59.891 0.687 RESID 108 (Y): CB 36.804 36.804 36.683 0.121 RESID 108 (Y): H 8.783 8.783 7.667 1.116 RESID 109 (E): N 123.316 123.316 121.206 2.110 RESID 109 (E): HA 3.681 3.681 3.710 -0.029 RESID 109 (E): CA 59.152 59.152 58.984 0.168 RESID 109 (E): CB 28.782 28.782 28.965 -0.183 RESID 109 (E): H 8.084 8.084 7.184 0.900 RESID 110 (Y): N 117.254 117.254 117.477 -0.223 RESID 110 (Y): HA 4.339 4.339 4.308 0.031 RESID 110 (Y): CA 58.527 58.527 58.692 -0.165 RESID 110 (Y): CB 36.323 36.323 38.032 -1.709 RESID 110 (Y): H 8.282 8.282 7.693 0.589 RESID 111 (F): N 119.028 119.028 120.920 -1.892 RESID 111 (F): HA 3.889 3.889 4.180 -0.291 RESID 111 (F): CA 62.350 62.350 60.858 1.492 RESID 111 (F): CB 39.369 39.369 39.127 0.242 RESID 111 (F): H 9.197 9.197 8.779 0.418 RESID 112 (T): N 113.669 113.669 112.245 1.424 RESID 112 (T): HA 3.411 3.411 3.377 0.034 RESID 112 (T): CA 67.185 67.185 66.577 0.608 RESID 112 (T): CB 68.294 68.294 68.228 0.066 RESID 112 (T): H 8.315 8.315 8.675 -0.360 RESID 113 (K): N 124.090 124.090 122.721 1.369 RESID 113 (K): HA 3.854 3.854 4.175 -0.321 RESID 113 (K): CA 60.416 60.416 58.935 1.481 RESID 113 (K): CB 33.219 33.219 32.201 1.018 RESID 113 (K): H 8.335 8.335 7.503 0.832 RESID 114 (I): N 120.457 120.457 119.753 0.704 RESID 114 (I): HA 3.145 3.145 3.661 -0.516 RESID 114 (I): CA 65.550 65.550 63.442 2.108 RESID 114 (I): CB 37.402 37.402 36.282 1.120 RESID 114 (I): H 8.042 8.042 7.833 0.209 RESID 115 (A): N 121.066 121.066 122.771 -1.705 RESID 115 (A): HA 3.219 3.219 3.984 -0.765 RESID 115 (A): CA 54.940 54.940 55.316 -0.376 RESID 115 (A): CB 16.345 16.345 17.468 -1.123 RESID 115 (A): H 8.208 8.208 8.100 0.108 RESID 116 (T): N 112.803 112.803 116.003 -3.200 RESID 116 (T): HA 3.808 3.808 4.297 -0.489 RESID 116 (T): CA 67.557 67.557 67.147 0.410 RESID 116 (T): CB 68.431 68.431 68.577 -0.146 RESID 116 (T): H 7.893 7.893 8.072 -0.179 RESID 117 (S): N 115.935 115.935 115.697 0.238 RESID 117 (S): HA 4.070 4.070 4.280 -0.210 RESID 117 (S): CA 61.879 61.879 61.212 0.667 RESID 117 (S): CB 62.907 62.907 63.405 -0.498 RESID 117 (S): H 7.139 7.139 8.023 -0.884 RESID 118 (L): N 123.462 123.462 122.535 0.927 RESID 118 (L): HA 3.596 3.596 3.957 -0.361 RESID 118 (L): CA 58.014 58.014 57.490 0.524 RESID 118 (L): CB 41.687 41.687 42.254 -0.567 RESID 118 (L): H 7.844 7.844 7.674 0.170 RESID 119 (F): N 110.270 110.270 114.781 -4.511 RESID 119 (F): HA 4.721 4.721 4.687 0.034 RESID 119 (F): CA 58.698 58.698 58.517 0.180 RESID 119 (F): CB 38.838 38.838 38.264 0.574 RESID 119 (F): H 6.878 6.878 8.670 -1.792 RESID 120 (E): N 123.135 123.135 119.202 3.933 RESID 120 (E): HA 4.016 4.016 4.042 -0.026 RESID 120 (E): CA 59.532 59.532 59.086 0.446 RESID 120 (E): CB 29.337 29.337 29.262 0.075 RESID 120 (E): H 7.551 7.551 8.266 -0.715 RESID 121 (S): N 107.983 107.983 114.197 -6.214 RESID 121 (S): HA 4.522 4.522 4.360 0.162 RESID 121 (S): CA 57.342 57.342 59.599 -2.257 RESID 121 (S): CB 63.353 63.353 63.978 -0.625 RESID 121 (S): H 7.712 7.712 8.193 -0.481 RESID 122 (G): N 110.748 110.748 106.310 4.438 RESID 122 (G): CA 44.419 44.419 44.738 -0.319 RESID 122 (G): H 7.317 7.317 7.831 -0.514 RESID 123 (I): N 117.061 117.061 119.014 -1.953 RESID 123 (I): HA 3.724 3.724 4.215 -0.491 RESID 123 (I): CA 61.383 61.383 60.417 0.966 RESID 123 (I): CB 40.588 40.588 38.660 1.928 RESID 123 (I): H 7.963 7.963 8.282 -0.319 RESID 124 (N): N 117.915 117.915 122.763 -4.848 RESID 124 (N): HA 4.204 4.204 4.875 -0.671 RESID 124 (N): CA 51.886 51.886 52.408 -0.522 RESID 124 (N): CB 39.033 39.033 41.201 -2.168 RESID 124 (N): H 6.434 6.434 7.883 -1.449 RESID 125 (W): N 119.673 119.673 123.390 -3.717 RESID 125 (W): HA 4.470 4.470 4.529 -0.059 RESID 125 (W): CA 61.257 61.257 61.141 0.116 RESID 125 (W): CB 30.287 30.287 29.528 0.759 RESID 125 (W): H 8.824 8.824 9.090 -0.266 RESID 126 (G): N 107.516 107.516 105.931 1.585 RESID 126 (G): CA 48.294 48.294 47.231 1.063 RESID 126 (G): H 9.118 9.118 8.799 0.319 RESID 127 (R): N 119.610 119.610 121.780 -2.170 RESID 127 (R): HA 3.742 3.742 3.942 -0.200 RESID 127 (R): CA 59.551 59.551 58.728 0.823 RESID 127 (R): CB 31.163 31.163 29.657 1.506 RESID 127 (R): H 8.616 8.616 7.367 1.249 RESID 128 (V): N 120.289 120.289 119.972 0.317 RESID 128 (V): HA 3.662 3.662 4.010 -0.348 RESID 128 (V): CA 68.387 68.387 66.209 2.178 RESID 128 (V): CB 31.127 31.127 31.376 -0.249 RESID 128 (V): H 7.762 7.762 7.904 -0.142 RESID 129 (V): N 119.577 119.577 116.917 2.660 RESID 129 (V): HA 3.449 3.449 3.565 -0.116 RESID 129 (V): CA 67.772 67.772 66.663 1.109 RESID 129 (V): CB 30.918 30.918 30.983 -0.065 RESID 129 (V): H 8.433 8.433 8.060 0.373 RESID 130 (A): N 123.330 123.330 123.274 0.056 RESID 130 (A): HA 4.069 4.069 4.166 -0.097 RESID 130 (A): CA 54.978 54.978 55.130 -0.152 RESID 130 (A): CB 17.446 17.446 18.451 -1.005 RESID 130 (A): H 8.766 8.766 7.961 0.805 RESID 131 (L): N 120.040 120.040 120.021 0.019 RESID 131 (L): HA 3.961 3.961 4.490 -0.529 RESID 131 (L): CA 58.353 58.353 58.193 0.160 RESID 131 (L): CB 40.750 40.750 42.395 -1.645 RESID 131 (L): H 8.178 8.178 7.943 0.235 RESID 132 (L): N 119.150 119.150 117.384 1.766 RESID 132 (L): HA 3.952 3.952 4.321 -0.369 RESID 132 (L): CA 58.620 58.620 57.856 0.764 RESID 132 (L): CB 38.835 38.835 41.192 -2.357 RESID 132 (L): H 7.927 7.927 7.677 0.250 RESID 133 (G): N 107.066 107.066 108.273 -1.207 RESID 133 (G): CA 48.339 48.339 47.783 0.556 RESID 133 (G): H 8.752 8.752 8.437 0.315 RESID 134 (F): N 123.521 123.521 120.888 2.633 RESID 134 (F): HA 4.601 4.601 4.930 -0.329 RESID 134 (F): CA 59.884 59.884 57.621 2.263 RESID 134 (F): CB 38.622 38.622 38.862 -0.240 RESID 134 (F): H 8.606 8.606 8.471 0.135 RESID 135 (G): N 106.412 106.412 109.769 -3.357 RESID 135 (G): CA 47.731 47.731 47.202 0.529 RESID 135 (G): H 8.715 8.715 7.993 0.722 RESID 136 (Y): N 121.461 121.461 123.023 -1.562 RESID 136 (Y): HA 4.116 4.116 4.346 -0.230 RESID 136 (Y): CA 61.564 61.564 61.988 -0.424 RESID 136 (Y): CB 38.469 38.469 38.907 -0.438 RESID 136 (Y): H 8.809 8.809 8.273 0.536 RESID 137 (R): N 117.518 117.518 119.271 -1.753 RESID 137 (R): HA 3.647 3.647 4.214 -0.567 RESID 137 (R): CA 58.904 58.904 59.354 -0.450 RESID 137 (R): CB 29.189 29.189 29.874 -0.685 RESID 137 (R): H 8.646 8.646 7.922 0.724 RESID 138 (L): N 121.658 121.658 120.229 1.429 RESID 138 (L): HA 3.905 3.905 4.154 -0.249 RESID 138 (L): CA 58.454 58.454 57.914 0.540 RESID 138 (L): CB 41.801 41.801 41.879 -0.078 RESID 138 (L): H 9.065 9.065 8.525 0.540 RESID 139 (A): N 120.012 120.012 120.522 -0.510 RESID 139 (A): HA 4.004 4.004 4.187 -0.183 RESID 139 (A): CA 55.174 55.174 54.927 0.247 RESID 139 (A): CB 17.943 17.943 18.646 -0.703 RESID 139 (A): H 8.237 8.237 8.080 0.157 RESID 140 (L): N 119.522 119.522 120.321 -0.799 RESID 140 (L): HA 4.000 4.000 4.115 -0.115 RESID 140 (L): CA 57.805 57.805 57.701 0.104 RESID 140 (L): CB 42.324 42.324 42.013 0.311 RESID 140 (L): H 8.191 8.191 8.034 0.157 RESID 141 (H): N 117.834 117.834 116.927 0.907 RESID 141 (H): HA 4.183 4.183 4.358 -0.175 RESID 141 (H): CA 60.960 60.960 60.001 0.959 RESID 141 (H): CB 31.708 31.708 30.343 1.365 RESID 141 (H): H 8.253 8.253 8.389 -0.136 RESID 142 (V): N 113.700 113.700 112.763 0.937 RESID 142 (V): HA 3.887 3.887 4.221 -0.334 RESID 142 (V): CA 65.948 65.948 63.233 2.715 RESID 142 (V): CB 30.264 30.264 32.360 -2.096 RESID 142 (V): H 8.455 8.455 7.252 1.203 RESID 143 (Y): N 123.307 123.307 121.109 2.198 RESID 143 (Y): HA 4.320 4.320 4.175 0.145 RESID 143 (Y): CA 61.934 61.934 61.382 0.552 RESID 143 (Y): CB 38.779 38.779 39.190 -0.411 RESID 143 (Y): H 7.750 7.750 7.996 -0.246 RESID 144 (Q): N 118.560 118.560 117.406 1.154 RESID 144 (Q): HA 3.686 3.686 4.003 -0.317 RESID 144 (Q): CA 58.055 58.055 58.293 -0.238 RESID 144 (Q): CB 27.859 27.859 28.256 -0.397 RESID 144 (Q): H 8.486 8.486 8.185 0.301 RESID 145 (H): N 114.312 114.312 116.511 -2.199 RESID 145 (H): HA 4.330 4.330 4.333 -0.003 RESID 145 (H): CA 56.178 56.178 57.487 -1.309 RESID 145 (H): CB 27.751 27.751 30.224 -2.473 RESID 145 (H): H 7.350 7.350 7.391 -0.041 RESID 146 (G): N 106.537 106.537 105.821 0.716 RESID 146 (G): CA 45.715 45.715 44.784 0.931 RESID 146 (G): H 7.471 7.471 7.476 -0.005 RESID 147 (L): N 123.302 123.302 121.606 1.696 RESID 147 (L): HA 4.496 4.496 4.610 -0.114 RESID 147 (L): CA 54.259 54.259 54.677 -0.418 RESID 147 (L): CB 41.033 41.033 43.255 -2.222 RESID 147 (L): H 7.933 7.933 7.403 0.530 RESID 148 (T): HA 4.523 4.523 4.025 0.498 RESID 148 (T): CA 61.027 61.027 63.166 -2.139 RESID 148 (T): CB 70.359 70.359 67.531 2.828 RESID 149 (G): CA 47.016 47.016 45.290 1.726 RESID 149 (G): H 8.458 8.458 8.449 0.009 RESID 150 (F): N 123.408 123.408 120.405 3.003 RESID 150 (F): HA 4.555 4.555 4.966 -0.411 RESID 150 (F): CA 57.964 57.964 56.898 1.066 RESID 150 (F): CB 42.911 42.911 40.116 2.795 RESID 150 (F): H 9.331 9.331 8.267 1.064 RESID 151 (L): N 123.032 123.032 120.731 2.301 RESID 151 (L): HA 3.859 3.859 3.976 -0.117 RESID 151 (L): CA 58.454 58.454 58.368 0.086 RESID 151 (L): CB 40.948 40.948 39.834 1.114 RESID 151 (L): H 8.470 8.470 8.043 0.427 RESID 152 (G): N 108.386 108.386 105.596 2.790 RESID 152 (G): CA 46.676 46.676 47.282 -0.606 RESID 152 (G): H 8.577 8.577 8.507 0.070 RESID 153 (Q): N 122.055 122.055 120.972 1.083 RESID 153 (Q): HA 3.532 3.532 3.403 0.129 RESID 153 (Q): CA 57.844 57.844 57.626 0.218 RESID 153 (Q): CB 26.442 26.442 27.074 -0.632 RESID 153 (Q): H 7.106 7.106 7.887 -0.781 RESID 154 (V): N 116.706 116.706 119.559 -2.853 RESID 154 (V): HA 2.428 2.428 3.486 -1.058 RESID 154 (V): CA 66.089 66.089 66.424 -0.335 RESID 154 (V): CB 31.463 31.463 30.950 0.513 RESID 154 (V): H 7.033 7.033 7.874 -0.841 RESID 155 (T): N 114.165 114.165 115.386 -1.221 RESID 155 (T): HA 3.317 3.317 3.658 -0.341 RESID 155 (T): CA 67.050 67.050 66.559 0.491 RESID 155 (T): CB 68.307 68.307 68.439 -0.132 RESID 155 (T): H 7.860 7.860 8.122 -0.262 RESID 156 (R): N 119.890 119.890 122.381 -2.491 RESID 156 (R): HA 3.769 3.769 3.999 -0.230 RESID 156 (R): CA 58.769 58.769 58.391 0.378 RESID 156 (R): CB 28.693 28.693 28.967 -0.274 RESID 156 (R): H 7.019 7.019 7.791 -0.772 RESID 157 (F): N 118.242 118.242 118.941 -0.699 RESID 157 (F): HA 4.426 4.426 4.314 0.112 RESID 157 (F): CA 56.928 56.928 60.973 -4.045 RESID 157 (F): CB 35.794 35.794 37.852 -2.058 RESID 157 (F): H 8.030 8.030 8.109 -0.079 RESID 158 (V): N 118.961 118.961 118.879 0.082 RESID 158 (V): HA 3.425 3.425 3.961 -0.536 RESID 158 (V): CA 67.288 67.288 66.233 1.055 RESID 158 (V): CB 31.554 31.554 30.658 0.896 RESID 158 (V): H 7.607 7.607 8.073 -0.466 RESID 159 (V): N 119.773 119.773 121.460 -1.687 RESID 159 (V): HA 3.358 3.358 3.592 -0.234 RESID 159 (V): CA 67.570 67.570 67.379 0.191 RESID 159 (V): CB 32.355 32.355 30.858 1.497 RESID 159 (V): H 8.039 8.039 7.954 0.085 RESID 160 (D): N 118.382 118.382 119.881 -1.499 RESID 160 (D): HA 4.293 4.293 4.440 -0.147 RESID 160 (D): CA 57.567 57.567 57.456 0.111 RESID 160 (D): CB 41.474 41.474 40.975 0.499 RESID 160 (D): H 8.752 8.752 8.468 0.284 RESID 161 (F): N 119.972 119.972 119.803 0.169 RESID 161 (F): HA 4.175 4.175 4.219 -0.044 RESID 161 (F): CA 62.688 62.688 61.378 1.310 RESID 161 (F): CB 39.789 39.789 39.292 0.497 RESID 161 (F): H 8.558 8.558 8.023 0.535 RESID 162 (M): N 116.261 116.261 120.076 -3.815 RESID 162 (M): HA 3.702 3.702 4.051 -0.349 RESID 162 (M): CA 59.342 59.342 59.701 -0.359 RESID 162 (M): CB 32.081 32.081 32.894 -0.812 RESID 162 (M): H 8.597 8.597 8.818 -0.221 RESID 163 (L): N 119.069 119.069 113.993 5.076 RESID 163 (L): HA 3.952 3.952 4.088 -0.136 RESID 163 (L): CA 57.856 57.856 55.673 2.183 RESID 163 (L): CB 42.236 42.236 41.841 0.395 RESID 163 (L): H 8.291 8.291 7.760 0.531 RESID 164 (H): N 113.591 113.591 115.537 -1.946 RESID 164 (H): HA 4.430 4.430 4.704 -0.274 RESID 164 (H): CA 57.289 57.289 55.797 1.492 RESID 164 (H): CB 28.766 28.766 30.263 -1.497 RESID 164 (H): H 8.111 8.111 7.638 0.473 RESID 165 (H): N 115.730 115.730 117.939 -2.209 RESID 165 (H): HA 4.602 4.602 4.498 0.104 RESID 165 (H): CA 54.752 54.752 55.758 -1.006 RESID 165 (H): CB 26.766 26.766 30.604 -3.838 RESID 165 (H): H 7.789 7.789 7.578 0.211 RESID 166 (C): N 109.533 109.533 116.319 -6.786 RESID 166 (C): HA 4.274 4.274 4.085 0.189 RESID 166 (C): CA 61.452 61.452 60.316 1.136 RESID 166 (C): CB 25.215 25.215 26.147 -0.932 RESID 166 (C): H 7.761 7.761 8.449 -0.688 RESID 167 (I): N 119.980 119.980 120.241 -0.261 RESID 167 (I): HA 3.563 3.563 3.790 -0.227 RESID 167 (I): CA 62.212 62.212 63.176 -0.964 RESID 167 (I): CB 35.969 35.969 36.490 -0.521 RESID 167 (I): H 7.574 7.574 7.879 -0.305 RESID 168 (A): N 121.737 121.737 122.577 -0.840 RESID 168 (A): HA 3.775 3.775 3.920 -0.145 RESID 168 (A): CA 55.082 55.082 55.851 -0.769 RESID 168 (A): CB 16.505 16.505 18.239 -1.734 RESID 168 (A): H 7.935 7.935 7.762 0.173 RESID 169 (R): N 118.369 118.369 118.590 -0.221 RESID 169 (R): HA 3.550 3.550 3.992 -0.442 RESID 169 (R): CA 59.581 59.581 58.757 0.824 RESID 169 (R): CB 29.380 29.380 29.497 -0.117 RESID 169 (R): H 7.936 7.936 8.474 -0.538 RESID 170 (W): N 121.173 121.173 121.733 -0.560 RESID 170 (W): HA 3.763 3.763 4.223 -0.460 RESID 170 (W): CA 62.080 62.080 60.914 1.166 RESID 170 (W): CB 29.423 29.423 29.137 0.285 RESID 170 (W): H 7.259 7.259 7.348 -0.089 RESID 171 (I): N 117.994 117.994 118.697 -0.703 RESID 171 (I): HA 2.864 2.864 2.973 -0.109 RESID 171 (I): CA 65.347 65.347 64.802 0.545 RESID 171 (I): CB 37.781 37.781 37.527 0.254 RESID 171 (I): H 8.074 8.074 8.191 -0.117 RESID 172 (A): N 123.588 123.588 120.981 2.607 RESID 172 (A): HA 3.506 3.506 3.889 -0.383 RESID 172 (A): CA 55.685 55.685 54.812 0.873 RESID 172 (A): CB 17.050 17.050 18.276 -1.226 RESID 172 (A): H 8.511 8.511 7.942 0.569 RESID 173 (Q): N 117.382 117.382 116.622 0.760 RESID 173 (Q): HA 3.854 3.854 3.958 -0.104 RESID 173 (Q): CA 57.904 57.904 57.806 0.098 RESID 173 (Q): CB 28.141 28.141 28.621 -0.480 RESID 173 (Q): H 7.898 7.898 7.574 0.324 RESID 174 (R): N 116.800 116.800 116.063 0.737 RESID 174 (R): HA 4.097 4.097 4.060 0.037 RESID 174 (R): CA 55.395 55.395 55.807 -0.412 RESID 174 (R): CB 29.652 29.652 30.146 -0.494 RESID 174 (R): H 6.984 6.984 7.439 -0.455 RESID 175 (G): N 104.194 104.194 105.485 -1.291 RESID 175 (G): CA 44.340 44.340 44.569 -0.229 RESID 175 (G): H 7.418 7.418 7.078 0.340 RESID 176 (G): N 107.629 107.629 107.677 -0.048 RESID 176 (G): CA 43.501 43.501 44.952 -1.451 RESID 176 (G): H 8.072 8.072 7.585 0.487 RESID 177 (W): N 117.887 117.887 121.489 -3.602 RESID 177 (W): HA 4.476 4.476 4.786 -0.310 RESID 177 (W): CA 61.083 61.083 59.540 1.543 RESID 177 (W): CB 30.927 30.927 29.500 1.427 RESID 177 (W): H 8.218 8.218 8.840 -0.622 RESID 178 (V): N 112.929 112.929 116.658 -3.729 RESID 178 (V): HA 3.688 3.688 3.951 -0.263 RESID 178 (V): CA 64.680 64.680 64.247 0.433 RESID 178 (V): CB 31.057 31.057 31.146 -0.089 RESID 178 (V): H 8.284 8.284 7.851 0.433 RESID 179 (A): N 125.101 125.101 120.566 4.535 RESID 179 (A): HA 4.009 4.009 4.515 -0.506 RESID 179 (A): CA 54.344 54.344 52.268 2.076 RESID 179 (A): CB 18.555 18.555 19.261 -0.706 RESID 179 (A): H 7.670 7.670 7.655 0.015 RESID 180 (A): N 119.081 119.081 122.840 -3.759 RESID 180 (A): HA 3.293 3.293 3.747 -0.454 RESID 180 (A): CA 52.783 52.783 54.286 -1.504 RESID 180 (A): CB 18.113 18.113 19.110 -0.997 RESID 180 (A): H 8.058 8.058 7.487 0.571 RESID 181 (L): N 114.169 114.169 114.160 0.009 RESID 181 (L): HA 3.911 3.911 4.271 -0.360 RESID 181 (L): CA 56.128 56.128 55.806 0.322 RESID 181 (L): CB 40.955 40.955 40.107 0.848 RESID 181 (L): H 7.342 7.342 8.302 -0.960 RESID 182 (N): N 115.061 115.061 116.268 -1.207 RESID 182 (N): HA 4.743 4.743 4.731 0.012 RESID 182 (N): CA 52.508 52.508 52.814 -0.306 RESID 182 (N): CB 39.091 39.091 39.996 -0.905 RESID 182 (N): H 7.289 7.289 7.414 -0.125 RESID 183 (L): N 119.889 119.889 120.412 -0.523 RESID 183 (L): HA 4.125 4.125 4.384 -0.259 RESID 183 (L): CA 55.201 55.201 55.011 0.190 RESID 183 (L): CB 42.174 42.174 42.089 0.085 RESID 183 (L): H 7.148 7.148 7.335 -0.187 RESID 184 (G): N 107.883 107.883 108.449 -0.566 RESID 184 (G): CA 45.256 45.256 46.664 -1.408 RESID 184 (G): H 8.486 8.486 8.539 -0.053 RESID 185 (N): N 118.093 118.093 123.155 -5.062 RESID 185 (N): HA 4.755 4.755 4.668 0.087 RESID 185 (N): CA 52.812 52.812 52.786 0.026 RESID 185 (N): CB 39.297 39.297 38.741 0.556 RESID 185 (N): H 8.074 8.074 8.862 -0.788 N HA C CA CB H RESID 20 (P): ----- -0.194 ----- 0.464 -0.356 ----- RESID 21 (S): 2.139 -0.193 ----- 0.405 -0.337 0.023 RESID 22 (A): 3.190 -0.043 ----- 0.343 -0.596 -0.062 RESID 23 (S): 0.379 -0.489 ----- 0.499 -1.181 -0.245 RESID 24 (E): 1.229 -0.383 ----- -0.112 0.749 -0.283 RESID 25 (E): -0.806 -0.147 ----- 0.722 0.856 -0.286 RESID 26 (Q): 1.510 -0.294 ----- 0.065 -0.114 0.087 RESID 27 (V): -2.479 0.133 ----- -0.247 0.563 -0.056 RESID 28 (A): 0.483 0.088 ----- 0.577 0.379 0.075 RESID 29 (Q): -0.422 0.176 ----- -0.090 -0.197 0.055 RESID 30 (D): 2.528 0.165 ----- -0.182 1.604 0.646 RESID 31 (T): -1.857 0.170 ----- -0.094 -0.400 -0.123 RESID 32 (E): 0.080 -0.348 ----- 1.384 0.201 -0.535 RESID 33 (E): -2.230 -0.070 ----- -0.569 0.138 -0.405 RESID 34 (V): 0.748 -0.521 ----- 0.851 1.071 -0.324 RESID 35 (F): -3.342 0.079 ----- -0.225 0.094 0.357 RESID 36 (R): -2.299 -0.194 ----- 0.630 -0.149 0.013 RESID 37 (S): -2.768 -0.027 ----- -0.262 0.157 -0.275 RESID 38 (Y): -1.889 -0.114 ----- -0.008 0.486 0.633 RESID 39 (V): -1.500 -0.096 ----- 0.550 0.310 0.380 RESID 40 (F): -2.075 -0.186 ----- 0.158 0.152 -0.344 RESID 41 (Y): -1.579 0.020 ----- 3.279 -0.263 0.316 RESID 42 (R): 1.832 -0.041 ----- -2.014 -2.866 0.291 RESID 43 (H): 0.466 0.135 ----- -0.039 -1.675 0.306 RESID 44 (Q): -1.236 -0.097 ----- -0.391 0.747 -0.048 RESID 45 (Q): 0.328 -0.116 ----- -0.375 -0.768 0.220 RESID 46 (E): 0.208 0.017 ----- -0.433 0.332 -0.623 RESID 47 (Q): 0.613 -0.320 ----- -0.711 0.163 -0.093 RESID 48 (E): 0.695 -0.065 ----- -0.933 -0.307 -0.327 RESID 49 (A): -0.191 -0.186 ----- 0.270 -0.939 -0.145 RESID 50 (E): 3.249 -0.279 ----- 0.975 -1.635 -0.260 RESID 51 (G): 2.983 ----- ----- 1.004 ----- -0.193 RESID 52 (V): 0.219 0.159 ----- -1.897 0.861 -0.326 RESID 53 (A): -0.492 0.119 ----- -0.627 1.599 -0.658 RESID 54 (A): 1.559 0.048 ----- -1.025 -0.718 0.018 RESID 55 (P): ----- -0.165 ----- -0.311 -0.459 ----- RESID 56 (A): -2.159 -0.248 ----- ----- -0.442 -0.244 RESID 57 (D): 0.758 -0.593 ----- 1.542 0.177 -0.632 RESID 58 (P): ----- -0.415 ----- 0.495 -0.623 ----- RESID 59 (E): ----- 0.164 ----- -1.755 -1.831 ----- RESID 60 (M): ----- -0.325 ----- -1.108 -0.800 -1.685 RESID 61 (V): -1.727 0.172 ----- -0.405 0.116 -0.864 RESID 62 (T): -1.438 0.477 ----- -2.421 0.990 -0.494 RESID 63 (L): 1.443 -0.535 ----- 1.487 0.414 -1.441 RESID 64 (P): ----- -0.131 ----- 0.050 1.113 ----- RESID 65 (L): 3.023 -0.343 ----- 0.478 0.382 0.075 RESID 66 (Q): 1.764 -0.623 ----- 0.237 -1.242 -0.135 RESID 67 (P): ----- -0.338 ----- 0.374 -0.030 ----- RESID 68 (S): -1.892 -0.128 ----- -0.812 -0.207 -0.131 RESID 69 (S): 0.745 -0.191 ----- 0.140 -0.174 0.229 RESID 70 (T): 1.092 -0.147 ----- 0.164 -0.521 0.070 RESID 71 (M): -0.230 0.220 ----- -1.092 0.679 0.133 RESID 72 (G): 3.360 ----- ----- 0.291 ----- -0.257 RESID 73 (Q): 0.594 -0.381 ----- 0.085 -0.050 0.204 RESID 74 (V): -0.826 -0.343 ----- 0.812 -0.063 0.784 RESID 75 (G): -0.519 ----- ----- 1.164 ----- 0.412 RESID 76 (R): -1.493 -0.869 ----- -0.285 -0.197 -0.152 RESID 77 (Q): -1.125 -0.179 ----- -0.385 -0.444 0.080 RESID 78 (L): -3.789 0.121 ----- -0.627 -0.630 0.117 RESID 79 (A): 1.340 -0.178 ----- 0.027 -0.474 -0.277 RESID 80 (I): -0.066 0.084 ----- -1.253 0.029 0.238 RESID 81 (I): ----- -0.021 ----- -0.201 0.046 -0.045 RESID 82 (G): ----- ----- ----- 0.695 ----- -0.391 RESID 83 (D): -2.961 -0.026 ----- 0.508 0.682 -0.267 RESID 84 (D): -2.601 -0.171 ----- -0.544 -0.178 0.411 RESID 85 (I): 1.372 -0.104 ----- -1.021 0.356 -0.485 RESID 86 (N): -0.225 -0.109 ----- -0.185 -0.651 0.288 RESID 87 (R): -1.192 0.061 ----- 0.255 0.201 0.184 RESID 88 (R): 0.082 -0.026 ----- -0.741 -0.386 -0.529 RESID 89 (Y): -0.195 0.153 ----- -0.329 -0.049 -0.615 RESID 90 (D): ----- 0.413 ----- 0.625 0.620 0.178 RESID 91 (S): -0.068 -0.107 ----- 0.000 -1.172 0.458 RESID 92 (E): 0.082 -0.107 ----- 0.392 0.472 0.107 RESID 93 (F): ----- 0.091 ----- 0.199 -0.389 -0.599 RESID 94 (Q): 2.181 0.181 ----- 1.174 0.522 0.664 RESID 95 (T): -1.507 -0.184 ----- 0.023 -0.107 -0.105 RESID 96 (M): 1.908 0.568 ----- 2.046 1.119 0.450 RESID 97 (L): -2.084 0.004 ----- 0.403 -0.185 0.389 RESID 98 (Q): 0.577 -0.057 ----- 0.042 -1.133 0.070 RESID 99 (H): -1.245 0.147 ----- -0.632 -0.924 0.027 RESID 100 (L): 1.902 -0.201 ----- 0.268 0.148 0.417 RESID 101 (Q): -5.434 -0.165 ----- 0.040 0.575 0.029 RESID 102 (P): ----- 0.265 ----- -0.644 -0.970 ----- RESID 103 (T): 6.099 -0.060 ----- -0.831 0.769 1.281 RESID 104 (A): -1.242 -0.247 ----- 0.763 0.044 0.361 RESID 105 (E): -1.469 -0.203 ----- 0.137 0.020 -0.403 RESID 106 (N): -3.013 0.509 ----- -0.052 0.548 -0.530 RESID 107 (A): -2.332 -0.112 ----- 1.161 -0.465 0.638 RESID 108 (Y): 1.786 -0.855 ----- 0.687 0.121 1.116 RESID 109 (E): 2.110 -0.029 ----- 0.168 -0.183 0.900 RESID 110 (Y): -0.223 0.031 ----- -0.165 -1.709 0.589 RESID 111 (F): -1.892 -0.291 ----- 1.492 0.242 0.418 RESID 112 (T): 1.424 0.034 ----- 0.608 0.066 -0.360 RESID 113 (K): 1.369 -0.321 ----- 1.481 1.018 0.832 RESID 114 (I): 0.704 -0.516 ----- 2.108 1.120 0.209 RESID 115 (A): -1.705 -0.765 ----- -0.376 -1.123 0.108 RESID 116 (T): -3.200 -0.489 ----- 0.410 -0.146 -0.179 RESID 117 (S): 0.238 -0.210 ----- 0.667 -0.498 -0.884 RESID 118 (L): 0.927 -0.361 ----- 0.524 -0.567 0.170 RESID 119 (F): -4.511 0.034 ----- 0.180 0.574 -1.792 RESID 120 (E): 3.933 -0.026 ----- 0.446 0.075 -0.715 RESID 121 (S): -6.214 0.162 ----- -2.257 -0.625 -0.481 RESID 122 (G): 4.438 ----- ----- -0.319 ----- -0.514 RESID 123 (I): -1.953 -0.491 ----- 0.966 1.928 -0.319 RESID 124 (N): -4.848 -0.671 ----- -0.522 -2.168 -1.449 RESID 125 (W): -3.717 -0.059 ----- 0.116 0.759 -0.266 RESID 126 (G): 1.585 ----- ----- 1.063 ----- 0.319 RESID 127 (R): -2.170 -0.200 ----- 0.823 1.506 1.249 RESID 128 (V): 0.317 -0.348 ----- 2.178 -0.249 -0.142 RESID 129 (V): 2.660 -0.116 ----- 1.109 -0.065 0.373 RESID 130 (A): 0.056 -0.097 ----- -0.152 -1.005 0.805 RESID 131 (L): 0.019 -0.529 ----- 0.160 -1.645 0.235 RESID 132 (L): 1.766 -0.369 ----- 0.764 -2.357 0.250 RESID 133 (G): -1.207 ----- ----- 0.556 ----- 0.315 RESID 134 (F): 2.633 -0.329 ----- 2.263 -0.240 0.135 RESID 135 (G): -3.357 ----- ----- 0.529 ----- 0.722 RESID 136 (Y): -1.562 -0.230 ----- -0.424 -0.438 0.536 RESID 137 (R): -1.753 -0.567 ----- -0.450 -0.685 0.724 RESID 138 (L): 1.429 -0.249 ----- 0.540 -0.078 0.540 RESID 139 (A): -0.510 -0.183 ----- 0.247 -0.703 0.157 RESID 140 (L): -0.799 -0.115 ----- 0.104 0.311 0.157 RESID 141 (H): 0.907 -0.175 ----- 0.959 1.365 -0.136 RESID 142 (V): 0.937 -0.334 ----- 2.715 -2.096 1.203 RESID 143 (Y): 2.198 0.145 ----- 0.552 -0.411 -0.246 RESID 144 (Q): 1.154 -0.317 ----- -0.238 -0.397 0.301 RESID 145 (H): -2.199 -0.003 ----- -1.309 -2.473 -0.041 RESID 146 (G): 0.716 ----- ----- 0.931 ----- -0.005 RESID 147 (L): 1.696 -0.114 ----- -0.418 -2.222 0.530 RESID 148 (T): ----- 0.498 ----- -2.139 2.828 ----- RESID 149 (G): ----- ----- ----- 1.726 ----- 0.009 RESID 150 (F): 3.003 -0.411 ----- 1.066 2.795 1.064 RESID 151 (L): 2.301 -0.117 ----- 0.086 1.114 0.427 RESID 152 (G): 2.790 ----- ----- -0.606 ----- 0.070 RESID 153 (Q): 1.083 0.129 ----- 0.218 -0.632 -0.781 RESID 154 (V): -2.853 -1.058 ----- -0.335 0.513 -0.841 RESID 155 (T): -1.221 -0.341 ----- 0.491 -0.132 -0.262 RESID 156 (R): -2.491 -0.230 ----- 0.378 -0.274 -0.772 RESID 157 (F): -0.699 0.112 ----- -4.045 -2.058 -0.079 RESID 158 (V): 0.082 -0.536 ----- 1.055 0.896 -0.466 RESID 159 (V): -1.687 -0.234 ----- 0.191 1.497 0.085 RESID 160 (D): -1.499 -0.147 ----- 0.111 0.499 0.284 RESID 161 (F): 0.169 -0.044 ----- 1.310 0.497 0.535 RESID 162 (M): -3.815 -0.349 ----- -0.359 -0.812 -0.221 RESID 163 (L): 5.076 -0.136 ----- 2.183 0.395 0.531 RESID 164 (H): -1.946 -0.274 ----- 1.492 -1.497 0.473 RESID 165 (H): -2.209 0.104 ----- -1.006 -3.838 0.211 RESID 166 (C): -6.786 0.189 ----- 1.136 -0.932 -0.688 RESID 167 (I): -0.261 -0.227 ----- -0.964 -0.521 -0.305 RESID 168 (A): -0.840 -0.145 ----- -0.769 -1.734 0.173 RESID 169 (R): -0.221 -0.442 ----- 0.824 -0.117 -0.538 RESID 170 (W): -0.560 -0.460 ----- 1.166 0.285 -0.089 RESID 171 (I): -0.703 -0.109 ----- 0.545 0.254 -0.117 RESID 172 (A): 2.607 -0.383 ----- 0.873 -1.226 0.569 RESID 173 (Q): 0.760 -0.104 ----- 0.098 -0.480 0.324 RESID 174 (R): 0.737 0.037 ----- -0.412 -0.494 -0.455 RESID 175 (G): -1.291 ----- ----- -0.229 ----- 0.340 RESID 176 (G): -0.048 ----- ----- -1.451 ----- 0.487 RESID 177 (W): -3.602 -0.310 ----- 1.543 1.427 -0.622 RESID 178 (V): -3.729 -0.263 ----- 0.433 -0.089 0.433 RESID 179 (A): 4.535 -0.506 ----- 2.076 -0.706 0.015 RESID 180 (A): -3.759 -0.454 ----- -1.504 -0.997 0.571 RESID 181 (L): 0.009 -0.360 ----- 0.322 0.848 -0.960 RESID 182 (N): -1.207 0.012 ----- -0.306 -0.905 -0.125 RESID 183 (L): -0.523 -0.259 ----- 0.190 0.085 -0.187 RESID 184 (G): -0.566 ----- ----- -1.408 ----- -0.053 RESID 185 (N): -5.062 0.087 ----- 0.026 0.556 -0.788 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 153 Average Difference: 0.290 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 181 Average Difference: 0.114 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 166 Average Difference: -0.151 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 153 Average Difference: 0.148 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 159 Average Difference: 0.003 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.562 0.272 RESID 19 (L): HA 4.523 4.523 4.884 -0.361 RESID 19 (L): CA 52.690 52.690 53.881 -1.191 RESID 19 (L): CB 41.808 41.808 42.153 -0.345 RESID 19 (L): H 8.080 8.080 8.606 -0.526 RESID 20 (P): HA 4.353 4.353 4.645 -0.292 RESID 20 (P): CA 62.826 62.826 62.490 0.336 RESID 20 (P): CB 31.969 31.969 32.716 -0.747 RESID 21 (S): N 116.268 116.268 113.537 2.731 RESID 21 (S): HA 4.249 4.249 4.612 -0.363 RESID 21 (S): CA 58.338 58.338 57.774 0.564 RESID 21 (S): CB 63.856 63.856 64.832 -0.976 RESID 21 (S): H 8.246 8.246 8.328 -0.082 RESID 22 (A): N 125.246 125.246 126.606 -1.360 RESID 22 (A): HA 4.405 4.405 4.601 -0.196 RESID 22 (A): CA 52.086 52.086 51.677 0.409 RESID 22 (A): CB 19.582 19.582 20.898 -1.316 RESID 22 (A): H 8.192 8.192 8.463 -0.271 RESID 23 (S): N 114.236 114.236 114.550 -0.314 RESID 23 (S): HA 4.469 4.469 4.847 -0.378 RESID 23 (S): CA 57.386 57.386 57.319 0.067 RESID 23 (S): CB 64.582 64.582 65.784 -1.202 RESID 23 (S): H 8.081 8.081 8.311 -0.230 RESID 24 (E): N 124.005 124.005 123.475 0.530 RESID 24 (E): HA 3.534 3.534 3.884 -0.350 RESID 24 (E): CA 59.772 59.772 60.330 -0.558 RESID 24 (E): CB 29.798 29.798 29.479 0.319 RESID 24 (E): H 8.702 8.702 9.091 -0.389 RESID 25 (E): N 118.390 118.390 116.914 1.476 RESID 25 (E): HA 3.796 3.796 3.981 -0.185 RESID 25 (E): CA 59.939 59.939 59.648 0.291 RESID 25 (E): CB 29.217 29.217 29.037 0.180 RESID 25 (E): H 8.559 8.559 8.855 -0.296 RESID 26 (Q): N 120.776 120.776 119.018 1.758 RESID 26 (Q): HA 3.916 3.916 4.203 -0.287 RESID 26 (Q): CA 58.343 58.343 58.330 0.013 RESID 26 (Q): CB 28.119 28.119 27.898 0.221 RESID 26 (Q): H 7.764 7.764 7.747 0.017 RESID 27 (V): N 118.723 118.723 121.921 -3.198 RESID 27 (V): HA 3.933 3.933 3.725 0.208 RESID 27 (V): CA 66.285 66.285 66.691 -0.406 RESID 27 (V): CB 31.596 31.596 31.436 0.160 RESID 27 (V): H 8.062 8.062 8.313 -0.251 RESID 28 (A): N 122.902 122.902 121.872 1.030 RESID 28 (A): HA 4.026 4.026 3.904 0.122 RESID 28 (A): CA 56.178 56.178 55.379 0.799 RESID 28 (A): CB 18.463 18.463 18.136 0.327 RESID 28 (A): H 8.412 8.412 8.145 0.267 RESID 29 (Q): N 117.996 117.996 118.210 -0.214 RESID 29 (Q): HA 4.084 4.084 4.038 0.046 RESID 29 (Q): CA 59.063 59.063 59.187 -0.124 RESID 29 (Q): CB 28.452 28.452 28.606 -0.154 RESID 29 (Q): H 7.900 7.900 7.800 0.100 RESID 30 (D): N 121.907 121.907 118.905 3.002 RESID 30 (D): HA 4.521 4.521 4.343 0.178 RESID 30 (D): CA 57.038 57.038 57.165 -0.127 RESID 30 (D): CB 41.939 41.939 40.233 1.706 RESID 30 (D): H 8.888 8.888 8.213 0.675 RESID 31 (T): N 114.861 114.861 116.496 -1.635 RESID 31 (T): HA 3.493 3.493 3.485 0.008 RESID 31 (T): CA 66.946 66.946 66.434 0.512 RESID 31 (T): CB 68.523 68.523 68.607 -0.084 RESID 31 (T): H 8.069 8.069 8.271 -0.202 RESID 32 (E): N 120.848 120.848 121.086 -0.238 RESID 32 (E): HA 3.597 3.597 3.946 -0.349 RESID 32 (E): CA 60.899 60.899 59.548 1.351 RESID 32 (E): CB 28.963 28.963 28.766 0.197 RESID 32 (E): H 7.578 7.578 8.057 -0.479 RESID 33 (E): N 117.741 117.741 120.664 -2.923 RESID 33 (E): HA 3.938 3.938 3.977 -0.039 RESID 33 (E): CA 58.768 58.768 59.268 -0.500 RESID 33 (E): CB 29.708 29.708 29.693 0.015 RESID 33 (E): H 7.446 7.446 7.823 -0.377 RESID 34 (V): N 120.239 120.239 119.577 0.662 RESID 34 (V): HA 3.108 3.108 3.646 -0.538 RESID 34 (V): CA 66.979 66.979 65.803 1.176 RESID 34 (V): CB 31.884 31.884 30.712 1.172 RESID 34 (V): H 7.792 7.792 8.104 -0.312 RESID 35 (F): N 117.559 117.559 121.417 -3.858 RESID 35 (F): HA 4.209 4.209 4.042 0.167 RESID 35 (F): CA 61.592 61.592 62.001 -0.409 RESID 35 (F): CB 39.066 39.066 38.791 0.275 RESID 35 (F): H 8.895 8.895 8.392 0.503 RESID 36 (R): N 116.705 116.705 118.822 -2.117 RESID 36 (R): HA 3.555 3.555 3.652 -0.097 RESID 36 (R): CA 59.906 59.906 60.030 -0.124 RESID 36 (R): CB 29.654 29.654 30.131 -0.477 RESID 36 (R): H 8.182 8.182 8.150 0.032 RESID 37 (S): N 112.628 112.628 115.421 -2.793 RESID 37 (S): HA 4.122 4.122 4.256 -0.134 RESID 37 (S): CA 61.258 61.258 61.658 -0.400 RESID 37 (S): CB 63.089 63.089 62.930 0.159 RESID 37 (S): H 7.845 7.845 8.084 -0.239 RESID 38 (Y): N 122.458 122.458 124.047 -1.589 RESID 38 (Y): HA 3.927 3.927 4.050 -0.123 RESID 38 (Y): CA 62.006 62.006 61.932 0.074 RESID 38 (Y): CB 38.892 38.892 38.622 0.270 RESID 38 (Y): H 8.793 8.793 7.935 0.858 RESID 39 (V): N 115.951 115.951 116.522 -0.571 RESID 39 (V): HA 3.209 3.209 3.254 -0.045 RESID 39 (V): CA 65.982 65.982 65.660 0.322 RESID 39 (V): CB 30.884 30.884 31.031 -0.147 RESID 39 (V): H 8.348 8.348 7.993 0.355 RESID 40 (F): N 119.608 119.608 121.348 -1.740 RESID 40 (F): HA 3.915 3.915 4.067 -0.152 RESID 40 (F): CA 61.651 61.651 60.995 0.656 RESID 40 (F): CB 39.411 39.411 39.327 0.084 RESID 40 (F): H 7.596 7.596 7.952 -0.356 RESID 41 (Y): N 117.686 117.686 120.170 -2.484 RESID 41 (Y): HA 3.818 3.818 3.906 -0.088 RESID 41 (Y): CA 63.446 63.446 60.421 3.025 RESID 41 (Y): CB 37.528 37.528 38.171 -0.643 RESID 41 (Y): H 8.578 8.578 8.051 0.527 RESID 42 (R): N 121.382 121.382 118.735 2.647 RESID 42 (R): HA 3.581 3.581 3.904 -0.323 RESID 42 (R): CA 57.999 57.999 58.977 -0.978 RESID 42 (R): CB 26.992 26.992 29.640 -2.648 RESID 42 (R): H 8.784 8.784 7.925 0.859 RESID 43 (H): N 118.684 118.684 119.202 -0.518 RESID 43 (H): HA 4.291 4.291 4.321 -0.030 RESID 43 (H): CA 60.041 60.041 58.807 1.234 RESID 43 (H): CB 27.938 27.938 29.432 -1.494 RESID 43 (H): H 8.268 8.268 7.987 0.281 RESID 44 (Q): N 117.841 117.841 118.841 -1.000 RESID 44 (Q): HA 3.638 3.638 3.721 -0.083 RESID 44 (Q): CA 58.681 58.681 59.239 -0.558 RESID 44 (Q): CB 28.977 28.977 28.244 0.733 RESID 44 (Q): H 7.722 7.722 7.837 -0.115 RESID 45 (Q): N 117.756 117.756 116.509 1.247 RESID 45 (Q): HA 3.932 3.932 4.002 -0.070 RESID 45 (Q): CA 57.923 57.923 58.365 -0.442 RESID 45 (Q): CB 28.039 28.039 28.446 -0.407 RESID 45 (Q): H 7.808 7.808 7.467 0.341 RESID 46 (E): N 119.876 119.876 119.378 0.498 RESID 46 (E): HA 3.951 3.951 4.014 -0.063 RESID 46 (E): CA 58.956 58.956 59.071 -0.115 RESID 46 (E): CB 29.166 29.166 29.075 0.091 RESID 46 (E): H 7.781 7.781 7.363 0.418 RESID 47 (Q): N 118.282 118.282 119.025 -0.743 RESID 47 (Q): HA 3.800 3.800 4.214 -0.414 RESID 47 (Q): CA 57.892 57.892 58.369 -0.477 RESID 47 (Q): CB 28.662 28.662 28.435 0.227 RESID 47 (Q): H 7.775 7.775 7.875 -0.100 RESID 48 (E): N 118.519 118.519 118.121 0.398 RESID 48 (E): HA 4.009 4.009 4.107 -0.098 RESID 48 (E): CA 57.586 57.586 57.603 -0.017 RESID 48 (E): CB 28.922 28.922 29.243 -0.321 RESID 48 (E): H 7.721 7.721 8.278 -0.557 RESID 49 (A): N 121.657 121.657 122.049 -0.392 RESID 49 (A): HA 4.140 4.140 4.254 -0.114 RESID 49 (A): CA 53.389 53.389 53.179 0.210 RESID 49 (A): CB 19.111 19.111 19.832 -0.721 RESID 49 (A): H 7.675 7.675 7.406 0.269 RESID 50 (E): N 116.803 116.803 115.200 1.603 RESID 50 (E): HA 4.182 4.182 4.594 -0.412 RESID 50 (E): CA 56.420 56.420 54.294 2.126 RESID 50 (E): CB 29.798 29.798 31.861 -2.063 RESID 50 (E): H 8.106 8.106 8.569 -0.463 RESID 51 (G): N 109.812 109.812 107.335 2.477 RESID 51 (G): CA 45.739 45.739 45.128 0.611 RESID 51 (G): H 8.060 8.060 8.528 -0.468 RESID 52 (V): N 118.668 118.668 115.668 3.000 RESID 52 (V): HA 4.001 4.001 4.342 -0.341 RESID 52 (V): CA 62.175 62.175 60.596 1.579 RESID 52 (V): CB 32.294 32.294 33.351 -1.057 RESID 52 (V): H 7.718 7.718 7.338 0.380 RESID 53 (A): N 125.624 125.624 125.235 0.389 RESID 53 (A): HA 4.220 4.220 4.249 -0.029 RESID 53 (A): CA 51.869 51.869 52.448 -0.579 RESID 53 (A): CB 19.065 19.065 17.766 1.299 RESID 53 (A): H 8.073 8.073 8.608 -0.535 RESID 54 (A): N 123.638 123.638 122.469 1.169 RESID 54 (A): HA 4.472 4.472 4.641 -0.169 RESID 54 (A): CA 49.869 49.869 50.227 -0.359 RESID 54 (A): CB 18.488 18.488 19.271 -0.783 RESID 54 (A): H 7.718 7.718 8.073 -0.355 RESID 55 (P): HA 4.292 4.292 4.682 -0.390 RESID 55 (P): CA 62.966 62.966 63.150 -0.184 RESID 55 (P): CB 31.754 31.754 32.426 -0.672 RESID 56 (A): N 124.218 124.218 122.936 1.282 RESID 56 (A): HA 4.220 4.220 4.511 -0.291 RESID 56 (A): CB 19.119 19.119 20.652 -1.534 RESID 56 (A): H 8.259 8.259 8.167 0.092 RESID 57 (D): N 120.884 120.884 118.539 2.345 RESID 57 (D): HA 4.572 4.572 4.600 -0.028 RESID 57 (D): CA 52.742 52.742 54.222 -1.480 RESID 57 (D): CB 41.642 41.642 40.320 1.322 RESID 57 (D): H 7.829 7.829 8.390 -0.561 RESID 58 (P): HA 4.052 4.052 4.449 -0.397 RESID 58 (P): CA 64.128 64.128 63.505 0.623 RESID 58 (P): CB 31.989 31.989 31.465 0.523 RESID 59 (E): HA 4.549 4.549 4.464 0.085 RESID 59 (E): CA 54.266 54.266 56.036 -1.770 RESID 59 (E): CB 29.285 29.285 33.280 -3.995 RESID 60 (M): HA 3.846 3.846 4.329 -0.483 RESID 60 (M): CA 57.219 57.219 57.452 -0.233 RESID 60 (M): CB 31.894 31.894 32.829 -0.935 RESID 60 (M): H 7.070 7.070 8.832 -1.762 RESID 61 (V): N 113.014 113.014 116.948 -3.934 RESID 61 (V): HA 4.051 4.051 3.977 0.074 RESID 61 (V): CA 62.799 62.799 64.033 -1.234 RESID 61 (V): CB 31.993 31.993 31.594 0.399 RESID 61 (V): H 6.833 6.833 7.730 -0.897 RESID 62 (T): N 110.188 110.188 114.372 -4.184 RESID 62 (T): HA 4.230 4.230 4.081 0.149 RESID 62 (T): CA 60.947 60.947 64.515 -3.568 RESID 62 (T): CB 69.192 69.192 68.918 0.274 RESID 62 (T): H 7.101 7.101 7.655 -0.554 RESID 63 (L): N 125.158 125.158 122.034 3.124 RESID 63 (L): HA 4.205 4.205 4.814 -0.609 RESID 63 (L): CA 52.688 52.688 51.593 1.095 RESID 63 (L): CB 42.252 42.252 44.037 -1.785 RESID 63 (L): H 7.079 7.079 7.646 -0.567 RESID 64 (P): HA 4.282 4.282 4.464 -0.182 RESID 64 (P): CA 62.613 62.613 62.569 0.044 RESID 64 (P): CB 30.705 30.705 30.185 0.520 RESID 65 (L): N 122.384 122.384 123.714 -1.330 RESID 65 (L): HA 4.234 4.234 4.386 -0.152 RESID 65 (L): CA 54.499 54.499 54.782 -0.283 RESID 65 (L): CB 43.438 43.438 43.498 -0.060 RESID 65 (L): H 7.653 7.653 7.643 0.010 RESID 66 (Q): N 121.802 121.802 121.329 0.473 RESID 66 (Q): HA 4.209 4.209 4.714 -0.505 RESID 66 (Q): CA 52.783 52.783 52.834 -0.051 RESID 66 (Q): CB 28.136 28.136 28.724 -0.588 RESID 66 (Q): H 8.634 8.634 8.597 0.037 RESID 67 (P): HA 4.139 4.139 4.440 -0.301 RESID 67 (P): CA 64.488 64.488 63.910 0.577 RESID 67 (P): CB 32.003 32.003 31.758 0.245 RESID 68 (S): N 111.024 111.024 113.823 -2.799 RESID 68 (S): HA 4.313 4.313 4.640 -0.327 RESID 68 (S): CA 57.991 57.991 58.120 -0.129 RESID 68 (S): CB 63.252 63.252 63.379 -0.127 RESID 68 (S): H 8.119 8.119 8.308 -0.189 RESID 69 (S): N 117.598 117.598 115.685 1.913 RESID 69 (S): HA 4.440 4.440 4.754 -0.314 RESID 69 (S): CA 57.518 57.518 57.447 0.071 RESID 69 (S): CB 64.587 64.587 65.449 -0.862 RESID 69 (S): H 7.723 7.723 7.563 0.160 RESID 70 (T): N 121.887 121.887 119.681 2.206 RESID 70 (T): HA 3.873 3.873 4.107 -0.234 RESID 70 (T): CA 66.723 66.723 65.118 1.605 RESID 70 (T): CB 68.385 68.385 68.704 -0.319 RESID 70 (T): H 8.827 8.827 8.692 0.135 RESID 71 (M): N 117.344 117.344 120.085 -2.741 RESID 71 (M): HA 4.469 4.469 4.104 0.365 RESID 71 (M): CA 56.260 56.260 59.699 -3.438 RESID 71 (M): CB 31.696 31.696 31.899 -0.203 RESID 71 (M): H 8.454 8.454 7.965 0.489 RESID 72 (G): N 108.884 108.884 103.645 5.239 RESID 72 (G): CA 46.884 46.884 46.711 0.173 RESID 72 (G): H 7.979 7.979 7.868 0.111 RESID 73 (Q): N 121.522 121.522 120.126 1.396 RESID 73 (Q): HA 3.857 3.857 4.238 -0.381 RESID 73 (Q): CA 58.220 58.220 57.623 0.597 RESID 73 (Q): CB 28.309 28.309 28.357 -0.048 RESID 73 (Q): H 7.859 7.859 7.696 0.163 RESID 74 (V): N 121.291 121.291 120.778 0.513 RESID 74 (V): HA 3.359 3.359 3.781 -0.422 RESID 74 (V): CA 67.150 67.150 65.369 1.781 RESID 74 (V): CB 31.249 31.249 31.539 -0.290 RESID 74 (V): H 8.155 8.155 7.675 0.480 RESID 75 (G): N 105.037 105.037 106.417 -1.380 RESID 75 (G): CA 48.385 48.385 47.325 1.060 RESID 75 (G): H 8.154 8.154 7.771 0.383 RESID 76 (R): N 119.292 119.292 120.926 -1.634 RESID 76 (R): HA 3.320 3.320 4.175 -0.855 RESID 76 (R): CA 59.540 59.540 59.745 -0.205 RESID 76 (R): CB 30.130 30.130 30.221 -0.091 RESID 76 (R): H 7.512 7.512 7.415 0.097 RESID 77 (Q): N 118.008 118.008 119.069 -1.061 RESID 77 (Q): HA 3.951 3.951 4.163 -0.212 RESID 77 (Q): CA 58.337 58.337 58.447 -0.110 RESID 77 (Q): CB 27.512 27.512 28.020 -0.508 RESID 77 (Q): H 7.852 7.852 7.646 0.206 RESID 78 (L): N 116.018 116.018 119.628 -3.610 RESID 78 (L): HA 4.078 4.078 4.032 0.046 RESID 78 (L): CA 57.391 57.391 57.858 -0.467 RESID 78 (L): CB 40.999 40.999 41.574 -0.575 RESID 78 (L): H 8.412 8.412 8.479 -0.067 RESID 79 (A): N 120.914 120.914 119.981 0.933 RESID 79 (A): HA 3.896 3.896 4.114 -0.218 RESID 79 (A): CA 54.789 54.789 54.649 0.140 RESID 79 (A): CB 17.880 17.880 18.234 -0.354 RESID 79 (A): H 7.789 7.789 7.943 -0.154 RESID 80 (I): N 117.984 117.984 118.131 -0.147 RESID 80 (I): HA 3.895 3.895 4.042 -0.147 RESID 80 (I): CA 63.576 63.576 64.493 -0.917 RESID 80 (I): CB 38.607 38.607 38.922 -0.315 RESID 80 (I): H 7.690 7.690 7.493 0.197 RESID 81 (I): HA 3.984 3.984 3.988 -0.004 RESID 81 (I): CA 63.608 63.608 63.935 -0.327 RESID 81 (I): CB 37.587 37.587 37.315 0.272 RESID 81 (I): H 7.910 7.910 8.225 -0.315 RESID 82 (G): CA 45.566 45.566 44.791 0.775 RESID 82 (G): H 7.765 7.765 8.153 -0.388 RESID 83 (D): N 119.914 119.914 123.249 -3.335 RESID 83 (D): HA 4.332 4.332 4.421 -0.089 RESID 83 (D): CA 58.161 58.161 58.358 -0.197 RESID 83 (D): CB 41.771 41.771 41.020 0.751 RESID 83 (D): H 7.400 7.400 7.717 -0.317 RESID 84 (D): N 116.566 116.566 119.345 -2.779 RESID 84 (D): HA 4.200 4.200 4.454 -0.254 RESID 84 (D): CA 57.270 57.270 57.329 -0.059 RESID 84 (D): CB 40.593 40.593 40.577 0.016 RESID 84 (D): H 8.523 8.523 8.174 0.349 RESID 85 (I): N 120.454 120.454 118.916 1.538 RESID 85 (I): HA 3.753 3.753 3.831 -0.078 RESID 85 (I): CA 63.782 63.782 64.967 -1.185 RESID 85 (I): CB 37.546 37.546 37.269 0.277 RESID 85 (I): H 7.707 7.707 8.245 -0.538 RESID 86 (N): N 118.583 118.583 118.453 0.130 RESID 86 (N): HA 4.472 4.472 4.528 -0.056 RESID 86 (N): CA 56.087 56.087 55.950 0.137 RESID 86 (N): CB 37.614 37.614 38.381 -0.767 RESID 86 (N): H 8.440 8.440 8.136 0.304 RESID 87 (R): N 117.819 117.819 118.511 -0.692 RESID 87 (R): HA 4.043 4.043 4.073 -0.030 RESID 87 (R): CA 59.035 59.035 58.620 0.415 RESID 87 (R): CB 29.845 29.845 29.714 0.131 RESID 87 (R): H 8.214 8.214 8.197 0.017 RESID 88 (R): N 117.971 117.971 118.560 -0.589 RESID 88 (R): HA 3.965 3.965 4.093 -0.128 RESID 88 (R): CA 58.161 58.161 59.319 -1.158 RESID 88 (R): CB 30.376 30.376 30.727 -0.351 RESID 88 (R): H 7.438 7.438 8.039 -0.601 RESID 89 (Y): N 114.591 114.591 117.099 -2.508 RESID 89 (Y): HA 4.753 4.753 4.489 0.264 RESID 89 (Y): CA 59.481 59.481 58.919 0.562 RESID 89 (Y): CB 39.610 39.610 37.437 2.173 RESID 89 (Y): H 7.635 7.635 8.476 -0.841 RESID 90 (D): HA 4.820 4.820 4.802 0.018 RESID 90 (D): CA 58.200 58.200 55.990 2.210 RESID 90 (D): CB 41.407 41.407 40.415 0.992 RESID 90 (D): H 8.282 8.282 8.201 0.081 RESID 91 (S): N 115.266 115.266 115.313 -0.047 RESID 91 (S): HA 4.170 4.170 4.350 -0.180 RESID 91 (S): CA 61.780 61.780 62.068 -0.288 RESID 91 (S): CB 61.891 61.891 63.843 -1.952 RESID 91 (S): H 8.717 8.717 7.624 1.093 RESID 92 (E): N 122.093 122.093 122.181 -0.088 RESID 92 (E): HA 4.056 4.056 4.166 -0.110 RESID 92 (E): CA 58.928 58.928 59.101 -0.173 RESID 92 (E): CB 29.796 29.796 29.567 0.229 RESID 92 (E): H 8.025 8.025 8.416 -0.391 RESID 93 (F): HA 4.171 4.171 4.170 0.001 RESID 93 (F): CA 60.704 60.704 61.468 -0.764 RESID 93 (F): CB 38.780 38.780 39.227 -0.447 RESID 93 (F): H 7.801 7.801 7.965 -0.164 RESID 94 (Q): N 118.578 118.578 117.299 1.279 RESID 94 (Q): HA 3.847 3.847 3.881 -0.034 RESID 94 (Q): CA 59.981 59.981 59.237 0.744 RESID 94 (Q): CB 28.415 28.415 28.712 -0.297 RESID 94 (Q): H 8.609 8.609 8.143 0.466 RESID 95 (T): N 116.128 116.128 117.407 -1.279 RESID 95 (T): HA 3.811 3.811 3.960 -0.149 RESID 95 (T): CA 66.391 66.391 66.762 -0.371 RESID 95 (T): CB 68.361 68.361 68.709 -0.348 RESID 95 (T): H 7.826 7.826 7.640 0.186 RESID 96 (M): N 120.474 120.474 118.015 2.459 RESID 96 (M): HA 3.933 3.933 3.573 0.360 RESID 96 (M): CA 59.949 59.949 57.926 2.023 RESID 96 (M): CB 33.087 33.087 31.964 1.123 RESID 96 (M): H 7.728 7.728 8.049 -0.321 RESID 97 (L): N 118.904 118.904 121.621 -2.717 RESID 97 (L): HA 3.604 3.604 3.660 -0.056 RESID 97 (L): CA 57.771 57.771 57.762 0.009 RESID 97 (L): CB 40.836 40.836 41.097 -0.262 RESID 97 (L): H 8.112 8.112 7.582 0.530 RESID 98 (Q): N 116.798 116.798 117.735 -0.937 RESID 98 (Q): HA 4.003 4.003 4.096 -0.093 RESID 98 (Q): CA 58.337 58.337 58.485 -0.148 RESID 98 (Q): CB 27.659 27.659 28.829 -1.170 RESID 98 (Q): H 7.754 7.754 8.179 -0.425 RESID 99 (H): N 115.943 115.943 116.376 -0.433 RESID 99 (H): HA 4.442 4.442 4.343 0.099 RESID 99 (H): CA 57.025 57.025 57.076 -0.051 RESID 99 (H): CB 28.848 28.848 30.360 -1.512 RESID 99 (H): H 7.504 7.504 7.773 -0.269 RESID 100 (L): N 121.347 121.347 119.512 1.835 RESID 100 (L): HA 3.803 3.803 4.148 -0.345 RESID 100 (L): CA 56.801 56.801 55.934 0.867 RESID 100 (L): CB 42.563 42.563 42.977 -0.414 RESID 100 (L): H 8.013 8.013 7.796 0.217 RESID 101 (Q): N 110.029 110.029 115.161 -5.132 RESID 101 (Q): HA 4.003 4.003 4.102 -0.099 RESID 101 (Q): CA 55.685 55.685 55.476 0.209 RESID 101 (Q): CB 27.301 27.301 26.571 0.730 RESID 101 (Q): H 7.763 7.763 7.862 -0.099 RESID 102 (P): HA 4.926 4.926 4.218 0.708 RESID 102 (P): CA 62.372 62.372 62.682 -0.310 RESID 102 (P): CB 31.963 31.963 32.471 -0.508 RESID 103 (T): N 114.119 114.119 106.016 8.103 RESID 103 (T): HA 4.420 4.420 4.510 -0.090 RESID 103 (T): CA 58.716 58.716 59.975 -1.259 RESID 103 (T): CB 72.929 72.929 71.482 1.447 RESID 103 (T): H 9.386 9.386 7.801 1.585 RESID 104 (A): N 120.374 120.374 121.300 -0.926 RESID 104 (A): HA 3.737 3.737 4.677 -0.940 RESID 104 (A): CA 54.782 54.782 54.370 0.412 RESID 104 (A): CB 18.050 18.050 18.616 -0.566 RESID 104 (A): H 8.723 8.723 8.465 0.258 RESID 105 (E): N 113.834 113.834 115.746 -1.912 RESID 105 (E): HA 4.122 4.122 4.316 -0.194 RESID 105 (E): CA 58.707 58.707 58.760 -0.053 RESID 105 (E): CB 29.445 29.445 29.346 0.099 RESID 105 (E): H 7.969 7.969 8.561 -0.592 RESID 106 (N): N 114.135 114.135 117.730 -3.595 RESID 106 (N): HA 4.781 4.781 4.388 0.393 RESID 106 (N): CA 52.222 52.222 52.336 -0.114 RESID 106 (N): CB 38.983 38.983 38.983 -0.000 RESID 106 (N): H 7.151 7.151 7.957 -0.806 RESID 107 (A): N 121.280 121.280 124.046 -2.766 RESID 107 (A): HA 3.858 3.858 4.191 -0.333 RESID 107 (A): CA 56.988 56.988 55.533 1.454 RESID 107 (A): CB 18.278 18.278 18.917 -0.639 RESID 107 (A): H 7.940 7.940 8.077 -0.137 RESID 108 (Y): N 117.339 117.339 115.724 1.615 RESID 108 (Y): HA 3.048 3.048 3.942 -0.894 RESID 108 (Y): CA 60.578 60.578 59.867 0.711 RESID 108 (Y): CB 36.804 36.804 36.213 0.591 RESID 108 (Y): H 8.783 8.783 8.022 0.761 RESID 109 (E): N 123.316 123.316 121.312 2.004 RESID 109 (E): HA 3.681 3.681 3.718 -0.037 RESID 109 (E): CA 59.152 59.152 58.998 0.154 RESID 109 (E): CB 28.782 28.782 28.638 0.144 RESID 109 (E): H 8.084 8.084 7.386 0.698 RESID 110 (Y): N 117.254 117.254 118.031 -0.777 RESID 110 (Y): HA 4.339 4.339 4.231 0.108 RESID 110 (Y): CA 58.527 58.527 61.148 -2.620 RESID 110 (Y): CB 36.323 36.323 38.411 -2.088 RESID 110 (Y): H 8.282 8.282 7.778 0.504 RESID 111 (F): N 119.028 119.028 120.391 -1.363 RESID 111 (F): HA 3.889 3.889 4.156 -0.267 RESID 111 (F): CA 62.350 62.350 61.443 0.907 RESID 111 (F): CB 39.369 39.369 39.346 0.022 RESID 111 (F): H 9.197 9.197 8.761 0.436 RESID 112 (T): N 113.669 113.669 112.300 1.369 RESID 112 (T): HA 3.411 3.411 3.095 0.316 RESID 112 (T): CA 67.185 67.185 66.566 0.619 RESID 112 (T): CB 68.294 68.294 68.085 0.209 RESID 112 (T): H 8.315 8.315 8.628 -0.313 RESID 113 (K): N 124.090 124.090 122.647 1.443 RESID 113 (K): HA 3.854 3.854 4.070 -0.216 RESID 113 (K): CA 60.416 60.416 59.097 1.319 RESID 113 (K): CB 33.219 33.219 32.115 1.104 RESID 113 (K): H 8.335 8.335 7.151 1.184 RESID 114 (I): N 120.457 120.457 119.311 1.146 RESID 114 (I): HA 3.145 3.145 3.635 -0.490 RESID 114 (I): CA 65.550 65.550 63.203 2.347 RESID 114 (I): CB 37.402 37.402 36.124 1.278 RESID 114 (I): H 8.042 8.042 7.734 0.308 RESID 115 (A): N 121.066 121.066 122.041 -0.975 RESID 115 (A): HA 3.219 3.219 3.910 -0.691 RESID 115 (A): CA 54.940 54.940 55.499 -0.559 RESID 115 (A): CB 16.345 16.345 17.630 -1.285 RESID 115 (A): H 8.208 8.208 7.982 0.226 RESID 116 (T): N 112.803 112.803 115.560 -2.757 RESID 116 (T): HA 3.808 3.808 4.206 -0.398 RESID 116 (T): CA 67.557 67.557 65.907 1.650 RESID 116 (T): CB 68.431 68.431 68.640 -0.209 RESID 116 (T): H 7.893 7.893 7.818 0.075 RESID 117 (S): N 115.935 115.935 117.628 -1.693 RESID 117 (S): HA 4.070 4.070 4.417 -0.347 RESID 117 (S): CA 61.879 61.879 61.547 0.333 RESID 117 (S): CB 62.907 62.907 63.248 -0.341 RESID 117 (S): H 7.139 7.139 8.061 -0.922 RESID 118 (L): N 123.462 123.462 123.906 -0.444 RESID 118 (L): HA 3.596 3.596 3.806 -0.210 RESID 118 (L): CA 58.014 58.014 57.564 0.450 RESID 118 (L): CB 41.687 41.687 42.096 -0.409 RESID 118 (L): H 7.844 7.844 7.754 0.090 RESID 119 (F): N 110.270 110.270 111.624 -1.354 RESID 119 (F): HA 4.721 4.721 4.539 0.182 RESID 119 (F): CA 58.698 58.698 57.235 1.463 RESID 119 (F): CB 38.838 38.838 37.800 1.038 RESID 119 (F): H 6.878 6.878 8.201 -1.323 RESID 120 (E): N 123.135 123.135 119.181 3.954 RESID 120 (E): HA 4.016 4.016 4.218 -0.202 RESID 120 (E): CA 59.532 59.532 58.195 1.337 RESID 120 (E): CB 29.337 29.337 29.988 -0.651 RESID 120 (E): H 7.551 7.551 7.637 -0.086 RESID 121 (S): N 107.983 107.983 113.631 -5.648 RESID 121 (S): HA 4.522 4.522 4.559 -0.037 RESID 121 (S): CA 57.342 57.342 59.249 -1.907 RESID 121 (S): CB 63.353 63.353 64.982 -1.629 RESID 121 (S): H 7.712 7.712 8.070 -0.358 RESID 122 (G): N 110.748 110.748 108.669 2.079 RESID 122 (G): CA 44.419 44.419 45.173 -0.754 RESID 122 (G): H 7.317 7.317 7.866 -0.549 RESID 123 (I): N 117.061 117.061 118.699 -1.638 RESID 123 (I): HA 3.724 3.724 4.159 -0.435 RESID 123 (I): CA 61.383 61.383 60.337 1.046 RESID 123 (I): CB 40.588 40.588 39.050 1.538 RESID 123 (I): H 7.963 7.963 8.207 -0.244 RESID 124 (N): N 117.915 117.915 122.584 -4.669 RESID 124 (N): HA 4.204 4.204 4.879 -0.675 RESID 124 (N): CA 51.886 51.886 52.462 -0.576 RESID 124 (N): CB 39.033 39.033 41.213 -2.180 RESID 124 (N): H 6.434 6.434 7.866 -1.432 RESID 125 (W): N 119.673 119.673 123.435 -3.762 RESID 125 (W): HA 4.470 4.470 4.518 -0.048 RESID 125 (W): CA 61.257 61.257 60.883 0.374 RESID 125 (W): CB 30.287 30.287 29.611 0.676 RESID 125 (W): H 8.824 8.824 9.100 -0.276 RESID 126 (G): N 107.516 107.516 106.185 1.331 RESID 126 (G): CA 48.294 48.294 47.148 1.146 RESID 126 (G): H 9.118 9.118 8.736 0.382 RESID 127 (R): N 119.610 119.610 122.254 -2.644 RESID 127 (R): HA 3.742 3.742 3.983 -0.241 RESID 127 (R): CA 59.551 59.551 59.053 0.498 RESID 127 (R): CB 31.163 31.163 29.871 1.292 RESID 127 (R): H 8.616 8.616 7.363 1.253 RESID 128 (V): N 120.289 120.289 119.204 1.085 RESID 128 (V): HA 3.662 3.662 3.966 -0.304 RESID 128 (V): CA 68.387 68.387 66.064 2.323 RESID 128 (V): CB 31.127 31.127 31.069 0.058 RESID 128 (V): H 7.762 7.762 7.982 -0.220 RESID 129 (V): N 119.577 119.577 119.775 -0.198 RESID 129 (V): HA 3.449 3.449 3.614 -0.165 RESID 129 (V): CA 67.772 67.772 67.335 0.437 RESID 129 (V): CB 30.918 30.918 31.544 -0.627 RESID 129 (V): H 8.433 8.433 7.677 0.756 RESID 130 (A): N 123.330 123.330 123.221 0.109 RESID 130 (A): HA 4.069 4.069 4.148 -0.079 RESID 130 (A): CA 54.978 54.978 55.063 -0.085 RESID 130 (A): CB 17.446 17.446 18.352 -0.906 RESID 130 (A): H 8.766 8.766 7.944 0.822 RESID 131 (L): N 120.040 120.040 119.425 0.615 RESID 131 (L): HA 3.961 3.961 4.446 -0.485 RESID 131 (L): CA 58.353 58.353 58.552 -0.199 RESID 131 (L): CB 40.750 40.750 42.273 -1.524 RESID 131 (L): H 8.178 8.178 8.296 -0.118 RESID 132 (L): N 119.150 119.150 117.250 1.900 RESID 132 (L): HA 3.952 3.952 4.333 -0.381 RESID 132 (L): CA 58.620 58.620 57.498 1.123 RESID 132 (L): CB 38.835 38.835 41.002 -2.167 RESID 132 (L): H 7.927 7.927 7.555 0.372 RESID 133 (G): N 107.066 107.066 108.330 -1.264 RESID 133 (G): CA 48.339 48.339 47.779 0.560 RESID 133 (G): H 8.752 8.752 8.334 0.418 RESID 134 (F): N 123.521 123.521 121.291 2.230 RESID 134 (F): HA 4.601 4.601 4.717 -0.116 RESID 134 (F): CA 59.884 59.884 58.377 1.507 RESID 134 (F): CB 38.622 38.622 38.658 -0.036 RESID 134 (F): H 8.606 8.606 8.623 -0.017 RESID 135 (G): N 106.412 106.412 109.555 -3.143 RESID 135 (G): CA 47.731 47.731 47.262 0.469 RESID 135 (G): H 8.715 8.715 7.913 0.802 RESID 136 (Y): N 121.461 121.461 122.914 -1.453 RESID 136 (Y): HA 4.116 4.116 4.296 -0.180 RESID 136 (Y): CA 61.564 61.564 61.857 -0.293 RESID 136 (Y): CB 38.469 38.469 38.713 -0.244 RESID 136 (Y): H 8.809 8.809 8.087 0.722 RESID 137 (R): N 117.518 117.518 119.220 -1.702 RESID 137 (R): HA 3.647 3.647 4.169 -0.522 RESID 137 (R): CA 58.904 58.904 60.041 -1.137 RESID 137 (R): CB 29.189 29.189 30.314 -1.125 RESID 137 (R): H 8.646 8.646 7.867 0.779 RESID 138 (L): N 121.658 121.658 120.097 1.561 RESID 138 (L): HA 3.905 3.905 4.170 -0.265 RESID 138 (L): CA 58.454 58.454 58.242 0.212 RESID 138 (L): CB 41.801 41.801 42.184 -0.383 RESID 138 (L): H 9.065 9.065 8.633 0.432 RESID 139 (A): N 120.012 120.012 121.407 -1.395 RESID 139 (A): HA 4.004 4.004 4.420 -0.416 RESID 139 (A): CA 55.174 55.174 55.091 0.083 RESID 139 (A): CB 17.943 17.943 18.431 -0.488 RESID 139 (A): H 8.237 8.237 8.038 0.199 RESID 140 (L): N 119.522 119.522 119.914 -0.392 RESID 140 (L): HA 4.000 4.000 4.193 -0.193 RESID 140 (L): CA 57.805 57.805 57.797 0.008 RESID 140 (L): CB 42.324 42.324 42.191 0.133 RESID 140 (L): H 8.191 8.191 8.348 -0.157 RESID 141 (H): N 117.834 117.834 116.487 1.347 RESID 141 (H): HA 4.183 4.183 4.409 -0.226 RESID 141 (H): CA 60.960 60.960 59.820 1.140 RESID 141 (H): CB 31.708 31.708 30.733 0.976 RESID 141 (H): H 8.253 8.253 8.325 -0.072 RESID 142 (V): N 113.700 113.700 114.310 -0.610 RESID 142 (V): HA 3.887 3.887 4.186 -0.299 RESID 142 (V): CA 65.948 65.948 63.599 2.349 RESID 142 (V): CB 30.264 30.264 32.341 -2.077 RESID 142 (V): H 8.455 8.455 7.392 1.063 RESID 143 (Y): N 123.307 123.307 121.107 2.200 RESID 143 (Y): HA 4.320 4.320 3.953 0.367 RESID 143 (Y): CA 61.934 61.934 61.403 0.531 RESID 143 (Y): CB 38.779 38.779 38.856 -0.077 RESID 143 (Y): H 7.750 7.750 8.022 -0.272 RESID 144 (Q): N 118.560 118.560 116.735 1.825 RESID 144 (Q): HA 3.686 3.686 3.934 -0.248 RESID 144 (Q): CA 58.055 58.055 58.543 -0.488 RESID 144 (Q): CB 27.859 27.859 28.585 -0.727 RESID 144 (Q): H 8.486 8.486 8.090 0.396 RESID 145 (H): N 114.312 114.312 116.930 -2.618 RESID 145 (H): HA 4.330 4.330 4.400 -0.070 RESID 145 (H): CA 56.178 56.178 57.374 -1.196 RESID 145 (H): CB 27.751 27.751 30.472 -2.721 RESID 145 (H): H 7.350 7.350 7.475 -0.125 RESID 146 (G): N 106.537 106.537 107.120 -0.583 RESID 146 (G): CA 45.715 45.715 44.739 0.976 RESID 146 (G): H 7.471 7.471 7.212 0.259 RESID 147 (L): N 123.302 123.302 123.461 -0.159 RESID 147 (L): HA 4.496 4.496 4.595 -0.099 RESID 147 (L): CA 54.259 54.259 53.591 0.668 RESID 147 (L): CB 41.033 41.033 46.353 -5.320 RESID 147 (L): H 7.933 7.933 8.068 -0.135 RESID 148 (T): HA 4.523 4.523 4.585 -0.062 RESID 148 (T): CA 61.027 61.027 62.105 -1.079 RESID 148 (T): CB 70.359 70.359 69.029 1.329 RESID 149 (G): CA 47.016 47.016 45.499 1.516 RESID 149 (G): H 8.458 8.458 8.788 -0.330 RESID 150 (F): N 123.408 123.408 122.396 1.012 RESID 150 (F): HA 4.555 4.555 4.461 0.094 RESID 150 (F): CA 57.964 57.964 58.422 -0.458 RESID 150 (F): CB 42.911 42.911 40.257 2.654 RESID 150 (F): H 9.331 9.331 8.373 0.958 RESID 151 (L): N 123.032 123.032 120.195 2.837 RESID 151 (L): HA 3.859 3.859 3.779 0.080 RESID 151 (L): CA 58.454 58.454 58.825 -0.371 RESID 151 (L): CB 40.948 40.948 40.226 0.722 RESID 151 (L): H 8.470 8.470 8.081 0.389 RESID 152 (G): N 108.386 108.386 105.180 3.206 RESID 152 (G): CA 46.676 46.676 47.403 -0.727 RESID 152 (G): H 8.577 8.577 8.439 0.138 RESID 153 (Q): N 122.055 122.055 121.095 0.960 RESID 153 (Q): HA 3.532 3.532 3.566 -0.034 RESID 153 (Q): CA 57.844 57.844 57.698 0.146 RESID 153 (Q): CB 26.442 26.442 27.635 -1.193 RESID 153 (Q): H 7.106 7.106 7.950 -0.844 RESID 154 (V): N 116.706 116.706 119.754 -3.048 RESID 154 (V): HA 2.428 2.428 3.341 -0.913 RESID 154 (V): CA 66.089 66.089 66.371 -0.282 RESID 154 (V): CB 31.463 31.463 30.725 0.738 RESID 154 (V): H 7.033 7.033 8.040 -1.007 RESID 155 (T): N 114.165 114.165 115.655 -1.490 RESID 155 (T): HA 3.317 3.317 3.438 -0.121 RESID 155 (T): CA 67.050 67.050 66.843 0.207 RESID 155 (T): CB 68.307 68.307 68.420 -0.113 RESID 155 (T): H 7.860 7.860 8.005 -0.145 RESID 156 (R): N 119.890 119.890 120.499 -0.609 RESID 156 (R): HA 3.769 3.769 3.903 -0.134 RESID 156 (R): CA 58.769 58.769 58.636 0.133 RESID 156 (R): CB 28.693 28.693 29.247 -0.554 RESID 156 (R): H 7.019 7.019 7.724 -0.705 RESID 157 (F): N 118.242 118.242 118.866 -0.624 RESID 157 (F): HA 4.426 4.426 4.333 0.093 RESID 157 (F): CA 56.928 56.928 60.339 -3.411 RESID 157 (F): CB 35.794 35.794 37.731 -1.937 RESID 157 (F): H 8.030 8.030 7.685 0.345 RESID 158 (V): N 118.961 118.961 119.578 -0.617 RESID 158 (V): HA 3.425 3.425 4.444 -1.019 RESID 158 (V): CA 67.288 67.288 66.948 0.340 RESID 158 (V): CB 31.554 31.554 30.726 0.828 RESID 158 (V): H 7.607 7.607 8.094 -0.487 RESID 159 (V): N 119.773 119.773 118.930 0.843 RESID 159 (V): HA 3.358 3.358 3.604 -0.246 RESID 159 (V): CA 67.570 67.570 65.523 2.046 RESID 159 (V): CB 32.355 32.355 30.251 2.104 RESID 159 (V): H 8.039 8.039 8.040 -0.001 RESID 160 (D): N 118.382 118.382 121.916 -3.534 RESID 160 (D): HA 4.293 4.293 4.334 -0.041 RESID 160 (D): CA 57.567 57.567 57.493 0.074 RESID 160 (D): CB 41.474 41.474 40.756 0.718 RESID 160 (D): H 8.752 8.752 8.088 0.664 RESID 161 (F): N 119.972 119.972 118.578 1.394 RESID 161 (F): HA 4.175 4.175 4.189 -0.014 RESID 161 (F): CA 62.688 62.688 59.638 3.050 RESID 161 (F): CB 39.789 39.789 38.912 0.877 RESID 161 (F): H 8.558 8.558 8.350 0.208 RESID 162 (M): N 116.261 116.261 119.860 -3.599 RESID 162 (M): HA 3.702 3.702 3.178 0.524 RESID 162 (M): CA 59.342 59.342 57.936 1.406 RESID 162 (M): CB 32.081 32.081 32.139 -0.057 RESID 162 (M): H 8.597 8.597 7.413 1.184 RESID 163 (L): N 119.069 119.069 115.323 3.746 RESID 163 (L): HA 3.952 3.952 3.944 0.008 RESID 163 (L): CA 57.856 57.856 56.763 1.093 RESID 163 (L): CB 42.236 42.236 41.628 0.608 RESID 163 (L): H 8.291 8.291 7.223 1.068 RESID 164 (H): N 113.591 113.591 111.814 1.777 RESID 164 (H): HA 4.430 4.430 4.783 -0.353 RESID 164 (H): CA 57.289 57.289 54.535 2.754 RESID 164 (H): CB 28.766 28.766 29.294 -0.528 RESID 164 (H): H 8.111 8.111 6.988 1.123 RESID 165 (H): N 115.730 115.730 120.645 -4.915 RESID 165 (H): HA 4.602 4.602 4.726 -0.124 RESID 165 (H): CA 54.752 54.752 56.395 -1.643 RESID 165 (H): CB 26.766 26.766 30.974 -4.208 RESID 165 (H): H 7.789 7.789 7.988 -0.199 RESID 166 (C): N 109.533 109.533 116.386 -6.853 RESID 166 (C): HA 4.274 4.274 4.051 0.223 RESID 166 (C): CA 61.452 61.452 60.011 1.441 RESID 166 (C): CB 25.215 25.215 26.566 -1.351 RESID 166 (C): H 7.761 7.761 8.551 -0.790 RESID 167 (I): N 119.980 119.980 120.216 -0.236 RESID 167 (I): HA 3.563 3.563 3.707 -0.144 RESID 167 (I): CA 62.212 62.212 63.247 -1.035 RESID 167 (I): CB 35.969 35.969 36.870 -0.901 RESID 167 (I): H 7.574 7.574 7.743 -0.169 RESID 168 (A): N 121.737 121.737 122.653 -0.916 RESID 168 (A): HA 3.775 3.775 3.881 -0.106 RESID 168 (A): CA 55.082 55.082 55.504 -0.422 RESID 168 (A): CB 16.505 16.505 18.093 -1.587 RESID 168 (A): H 7.935 7.935 7.735 0.200 RESID 169 (R): N 118.369 118.369 117.645 0.724 RESID 169 (R): HA 3.550 3.550 3.999 -0.449 RESID 169 (R): CA 59.581 59.581 58.547 1.034 RESID 169 (R): CB 29.380 29.380 29.407 -0.028 RESID 169 (R): H 7.936 7.936 8.540 -0.604 RESID 170 (W): N 121.173 121.173 122.154 -0.981 RESID 170 (W): HA 3.763 3.763 4.201 -0.438 RESID 170 (W): CA 62.080 62.080 61.706 0.374 RESID 170 (W): CB 29.423 29.423 29.029 0.394 RESID 170 (W): H 7.259 7.259 7.321 -0.062 RESID 171 (I): N 117.994 117.994 118.474 -0.480 RESID 171 (I): HA 2.864 2.864 3.007 -0.143 RESID 171 (I): CA 65.347 65.347 64.704 0.643 RESID 171 (I): CB 37.781 37.781 37.511 0.270 RESID 171 (I): H 8.074 8.074 8.286 -0.212 RESID 172 (A): N 123.588 123.588 120.966 2.622 RESID 172 (A): HA 3.506 3.506 3.888 -0.382 RESID 172 (A): CA 55.685 55.685 54.883 0.802 RESID 172 (A): CB 17.050 17.050 18.314 -1.264 RESID 172 (A): H 8.511 8.511 7.937 0.574 RESID 173 (Q): N 117.382 117.382 116.457 0.925 RESID 173 (Q): HA 3.854 3.854 3.975 -0.121 RESID 173 (Q): CA 57.904 57.904 57.788 0.117 RESID 173 (Q): CB 28.141 28.141 28.624 -0.483 RESID 173 (Q): H 7.898 7.898 7.532 0.366 RESID 174 (R): N 116.800 116.800 115.883 0.917 RESID 174 (R): HA 4.097 4.097 4.101 -0.004 RESID 174 (R): CA 55.395 55.395 55.497 -0.102 RESID 174 (R): CB 29.652 29.652 30.079 -0.427 RESID 174 (R): H 6.984 6.984 7.381 -0.397 RESID 175 (G): N 104.194 104.194 106.579 -2.385 RESID 175 (G): CA 44.340 44.340 44.668 -0.328 RESID 175 (G): H 7.418 7.418 7.276 0.142 RESID 176 (G): N 107.629 107.629 107.465 0.164 RESID 176 (G): CA 43.501 43.501 44.920 -1.419 RESID 176 (G): H 8.072 8.072 7.599 0.473 RESID 177 (W): N 117.887 117.887 121.325 -3.438 RESID 177 (W): HA 4.476 4.476 4.792 -0.316 RESID 177 (W): CA 61.083 61.083 59.950 1.133 RESID 177 (W): CB 30.927 30.927 29.441 1.486 RESID 177 (W): H 8.218 8.218 8.839 -0.621 RESID 178 (V): N 112.929 112.929 119.174 -6.245 RESID 178 (V): HA 3.688 3.688 3.865 -0.176 RESID 178 (V): CA 64.680 64.680 64.218 0.462 RESID 178 (V): CB 31.057 31.057 30.305 0.751 RESID 178 (V): H 8.284 8.284 7.859 0.425 RESID 179 (A): N 125.101 125.101 122.039 3.062 RESID 179 (A): HA 4.009 4.009 4.261 -0.252 RESID 179 (A): CA 54.344 54.344 53.633 0.711 RESID 179 (A): CB 18.555 18.555 18.444 0.111 RESID 179 (A): H 7.670 7.670 7.784 -0.114 RESID 180 (A): N 119.081 119.081 123.185 -4.104 RESID 180 (A): HA 3.293 3.293 3.559 -0.266 RESID 180 (A): CA 52.783 52.783 54.898 -2.115 RESID 180 (A): CB 18.113 18.113 18.529 -0.416 RESID 180 (A): H 8.058 8.058 7.460 0.598 RESID 181 (L): N 114.169 114.169 113.561 0.608 RESID 181 (L): HA 3.911 3.911 3.909 0.002 RESID 181 (L): CA 56.128 56.128 56.510 -0.382 RESID 181 (L): CB 40.955 40.955 40.896 0.059 RESID 181 (L): H 7.342 7.342 7.788 -0.446 RESID 182 (N): N 115.061 115.061 116.171 -1.110 RESID 182 (N): HA 4.743 4.743 4.701 0.042 RESID 182 (N): CA 52.508 52.508 53.245 -0.737 RESID 182 (N): CB 39.091 39.091 38.814 0.277 RESID 182 (N): H 7.289 7.289 7.840 -0.551 RESID 183 (L): N 119.889 119.889 119.277 0.612 RESID 183 (L): HA 4.125 4.125 4.613 -0.488 RESID 183 (L): CA 55.201 55.201 53.729 1.472 RESID 183 (L): CB 42.174 42.174 42.846 -0.672 RESID 183 (L): H 7.148 7.148 7.539 -0.391 RESID 184 (G): N 107.883 107.883 107.509 0.374 RESID 184 (G): CA 45.256 45.256 46.893 -1.637 RESID 184 (G): H 8.486 8.486 8.598 -0.112 RESID 185 (N): N 118.093 118.093 120.739 -2.646 RESID 185 (N): HA 4.755 4.755 4.677 0.078 RESID 185 (N): CA 52.812 52.812 52.479 0.333 RESID 185 (N): CB 39.297 39.297 39.105 0.192 RESID 185 (N): H 8.074 8.074 8.252 -0.178 N HA C CA CB H RESID 20 (P): ----- -0.292 ----- 0.336 -0.747 ----- RESID 21 (S): 2.731 -0.363 ----- 0.564 -0.976 -0.082 RESID 22 (A): -1.360 -0.196 ----- 0.409 -1.316 -0.271 RESID 23 (S): -0.314 -0.378 ----- 0.067 -1.202 -0.230 RESID 24 (E): 0.530 -0.350 ----- -0.558 0.319 -0.389 RESID 25 (E): 1.476 -0.185 ----- 0.291 0.180 -0.296 RESID 26 (Q): 1.758 -0.287 ----- 0.013 0.221 0.017 RESID 27 (V): -3.198 0.208 ----- -0.406 0.160 -0.251 RESID 28 (A): 1.030 0.122 ----- 0.799 0.327 0.267 RESID 29 (Q): -0.214 0.046 ----- -0.124 -0.154 0.100 RESID 30 (D): 3.002 0.178 ----- -0.127 1.706 0.675 RESID 31 (T): -1.635 0.008 ----- 0.512 -0.084 -0.202 RESID 32 (E): -0.238 -0.349 ----- 1.351 0.197 -0.479 RESID 33 (E): -2.923 -0.039 ----- -0.500 0.015 -0.377 RESID 34 (V): 0.662 -0.538 ----- 1.176 1.172 -0.312 RESID 35 (F): -3.858 0.167 ----- -0.409 0.275 0.503 RESID 36 (R): -2.117 -0.097 ----- -0.124 -0.477 0.032 RESID 37 (S): -2.793 -0.134 ----- -0.400 0.159 -0.239 RESID 38 (Y): -1.589 -0.123 ----- 0.074 0.270 0.858 RESID 39 (V): -0.571 -0.045 ----- 0.322 -0.147 0.355 RESID 40 (F): -1.740 -0.152 ----- 0.656 0.084 -0.356 RESID 41 (Y): -2.484 -0.088 ----- 3.025 -0.643 0.527 RESID 42 (R): 2.647 -0.323 ----- -0.978 -2.648 0.859 RESID 43 (H): -0.518 -0.030 ----- 1.234 -1.494 0.281 RESID 44 (Q): -1.000 -0.083 ----- -0.558 0.733 -0.115 RESID 45 (Q): 1.247 -0.070 ----- -0.442 -0.407 0.341 RESID 46 (E): 0.498 -0.063 ----- -0.115 0.091 0.418 RESID 47 (Q): -0.743 -0.414 ----- -0.477 0.227 -0.100 RESID 48 (E): 0.398 -0.098 ----- -0.017 -0.321 -0.557 RESID 49 (A): -0.392 -0.114 ----- 0.210 -0.721 0.269 RESID 50 (E): 1.603 -0.412 ----- 2.126 -2.063 -0.463 RESID 51 (G): 2.477 ----- ----- 0.611 ----- -0.468 RESID 52 (V): 3.000 -0.341 ----- 1.579 -1.057 0.380 RESID 53 (A): 0.389 -0.029 ----- -0.579 1.299 -0.535 RESID 54 (A): 1.169 -0.169 ----- -0.359 -0.783 -0.355 RESID 55 (P): ----- -0.390 ----- -0.184 -0.672 ----- RESID 56 (A): 1.282 -0.291 ----- ----- -1.534 0.092 RESID 57 (D): 2.345 -0.028 ----- -1.480 1.322 -0.561 RESID 58 (P): ----- -0.397 ----- 0.623 0.523 ----- RESID 59 (E): ----- 0.085 ----- -1.770 -3.995 ----- RESID 60 (M): ----- -0.483 ----- -0.233 -0.935 -1.762 RESID 61 (V): -3.934 0.074 ----- -1.234 0.399 -0.897 RESID 62 (T): -4.184 0.149 ----- -3.568 0.274 -0.554 RESID 63 (L): 3.124 -0.609 ----- 1.095 -1.785 -0.567 RESID 64 (P): ----- -0.182 ----- 0.044 0.520 ----- RESID 65 (L): -1.330 -0.152 ----- -0.283 -0.060 0.010 RESID 66 (Q): 0.473 -0.505 ----- -0.051 -0.588 0.037 RESID 67 (P): ----- -0.301 ----- 0.577 0.245 ----- RESID 68 (S): -2.799 -0.327 ----- -0.129 -0.127 -0.189 RESID 69 (S): 1.913 -0.314 ----- 0.071 -0.862 0.160 RESID 70 (T): 2.206 -0.234 ----- 1.605 -0.319 0.135 RESID 71 (M): -2.741 0.365 ----- -3.438 -0.203 0.489 RESID 72 (G): 5.239 ----- ----- 0.173 ----- 0.111 RESID 73 (Q): 1.396 -0.381 ----- 0.597 -0.048 0.163 RESID 74 (V): 0.513 -0.422 ----- 1.781 -0.290 0.480 RESID 75 (G): -1.380 ----- ----- 1.060 ----- 0.383 RESID 76 (R): -1.634 -0.855 ----- -0.205 -0.091 0.097 RESID 77 (Q): -1.061 -0.212 ----- -0.110 -0.508 0.206 RESID 78 (L): -3.610 0.046 ----- -0.467 -0.575 -0.067 RESID 79 (A): 0.933 -0.218 ----- 0.140 -0.354 -0.154 RESID 80 (I): -0.147 -0.147 ----- -0.917 -0.315 0.197 RESID 81 (I): ----- -0.004 ----- -0.327 0.272 -0.315 RESID 82 (G): ----- ----- ----- 0.775 ----- -0.388 RESID 83 (D): -3.335 -0.089 ----- -0.197 0.751 -0.317 RESID 84 (D): -2.779 -0.254 ----- -0.059 0.016 0.349 RESID 85 (I): 1.538 -0.078 ----- -1.185 0.277 -0.538 RESID 86 (N): 0.130 -0.056 ----- 0.137 -0.767 0.304 RESID 87 (R): -0.692 -0.030 ----- 0.415 0.131 0.017 RESID 88 (R): -0.589 -0.128 ----- -1.158 -0.351 -0.601 RESID 89 (Y): -2.508 0.264 ----- 0.562 2.173 -0.841 RESID 90 (D): ----- 0.018 ----- 2.210 0.992 0.081 RESID 91 (S): -0.047 -0.180 ----- -0.288 -1.952 1.093 RESID 92 (E): -0.088 -0.110 ----- -0.173 0.229 -0.391 RESID 93 (F): ----- 0.001 ----- -0.764 -0.447 -0.164 RESID 94 (Q): 1.279 -0.034 ----- 0.744 -0.297 0.466 RESID 95 (T): -1.279 -0.149 ----- -0.371 -0.348 0.186 RESID 96 (M): 2.459 0.360 ----- 2.023 1.123 -0.321 RESID 97 (L): -2.717 -0.056 ----- 0.009 -0.262 0.530 RESID 98 (Q): -0.937 -0.093 ----- -0.148 -1.170 -0.425 RESID 99 (H): -0.433 0.099 ----- -0.051 -1.512 -0.269 RESID 100 (L): 1.835 -0.345 ----- 0.867 -0.414 0.217 RESID 101 (Q): -5.132 -0.099 ----- 0.209 0.730 -0.099 RESID 102 (P): ----- 0.708 ----- -0.310 -0.508 ----- RESID 103 (T): 8.103 -0.090 ----- -1.259 1.447 1.585 RESID 104 (A): -0.926 -0.940 ----- 0.412 -0.566 0.258 RESID 105 (E): -1.912 -0.194 ----- -0.053 0.099 -0.592 RESID 106 (N): -3.595 0.393 ----- -0.114 -0.000 -0.806 RESID 107 (A): -2.766 -0.333 ----- 1.454 -0.639 -0.137 RESID 108 (Y): 1.615 -0.894 ----- 0.711 0.591 0.761 RESID 109 (E): 2.004 -0.037 ----- 0.154 0.144 0.698 RESID 110 (Y): -0.777 0.108 ----- -2.620 -2.088 0.504 RESID 111 (F): -1.363 -0.267 ----- 0.907 0.022 0.436 RESID 112 (T): 1.369 0.316 ----- 0.619 0.209 -0.313 RESID 113 (K): 1.443 -0.216 ----- 1.319 1.104 1.184 RESID 114 (I): 1.146 -0.490 ----- 2.347 1.278 0.308 RESID 115 (A): -0.975 -0.691 ----- -0.559 -1.285 0.226 RESID 116 (T): -2.757 -0.398 ----- 1.650 -0.209 0.075 RESID 117 (S): -1.693 -0.347 ----- 0.333 -0.341 -0.922 RESID 118 (L): -0.444 -0.210 ----- 0.450 -0.409 0.090 RESID 119 (F): -1.354 0.182 ----- 1.463 1.038 -1.323 RESID 120 (E): 3.954 -0.202 ----- 1.337 -0.651 -0.086 RESID 121 (S): -5.648 -0.037 ----- -1.907 -1.629 -0.358 RESID 122 (G): 2.079 ----- ----- -0.754 ----- -0.549 RESID 123 (I): -1.638 -0.435 ----- 1.046 1.538 -0.244 RESID 124 (N): -4.669 -0.675 ----- -0.576 -2.180 -1.432 RESID 125 (W): -3.762 -0.048 ----- 0.374 0.676 -0.276 RESID 126 (G): 1.331 ----- ----- 1.146 ----- 0.382 RESID 127 (R): -2.644 -0.241 ----- 0.498 1.292 1.253 RESID 128 (V): 1.085 -0.304 ----- 2.323 0.058 -0.220 RESID 129 (V): -0.198 -0.165 ----- 0.437 -0.627 0.756 RESID 130 (A): 0.109 -0.079 ----- -0.085 -0.906 0.822 RESID 131 (L): 0.615 -0.485 ----- -0.199 -1.524 -0.118 RESID 132 (L): 1.900 -0.381 ----- 1.123 -2.167 0.372 RESID 133 (G): -1.264 ----- ----- 0.560 ----- 0.418 RESID 134 (F): 2.230 -0.116 ----- 1.507 -0.036 -0.017 RESID 135 (G): -3.143 ----- ----- 0.469 ----- 0.802 RESID 136 (Y): -1.453 -0.180 ----- -0.293 -0.244 0.722 RESID 137 (R): -1.702 -0.522 ----- -1.137 -1.125 0.779 RESID 138 (L): 1.561 -0.265 ----- 0.212 -0.383 0.432 RESID 139 (A): -1.395 -0.416 ----- 0.083 -0.488 0.199 RESID 140 (L): -0.392 -0.193 ----- 0.008 0.133 -0.157 RESID 141 (H): 1.347 -0.226 ----- 1.140 0.976 -0.072 RESID 142 (V): -0.610 -0.299 ----- 2.349 -2.077 1.063 RESID 143 (Y): 2.200 0.367 ----- 0.531 -0.077 -0.272 RESID 144 (Q): 1.825 -0.248 ----- -0.488 -0.727 0.396 RESID 145 (H): -2.618 -0.070 ----- -1.196 -2.721 -0.125 RESID 146 (G): -0.583 ----- ----- 0.976 ----- 0.259 RESID 147 (L): -0.159 -0.099 ----- 0.668 -5.320 -0.135 RESID 148 (T): ----- -0.062 ----- -1.079 1.329 ----- RESID 149 (G): ----- ----- ----- 1.516 ----- -0.330 RESID 150 (F): 1.012 0.094 ----- -0.458 2.654 0.958 RESID 151 (L): 2.837 0.080 ----- -0.371 0.722 0.389 RESID 152 (G): 3.206 ----- ----- -0.727 ----- 0.138 RESID 153 (Q): 0.960 -0.034 ----- 0.146 -1.193 -0.844 RESID 154 (V): -3.048 -0.913 ----- -0.282 0.738 -1.007 RESID 155 (T): -1.490 -0.121 ----- 0.207 -0.113 -0.145 RESID 156 (R): -0.609 -0.134 ----- 0.133 -0.554 -0.705 RESID 157 (F): -0.624 0.093 ----- -3.411 -1.937 0.345 RESID 158 (V): -0.617 -1.019 ----- 0.340 0.828 -0.487 RESID 159 (V): 0.843 -0.246 ----- 2.046 2.104 -0.001 RESID 160 (D): -3.534 -0.041 ----- 0.074 0.718 0.664 RESID 161 (F): 1.394 -0.014 ----- 3.050 0.877 0.208 RESID 162 (M): -3.599 0.524 ----- 1.406 -0.057 1.184 RESID 163 (L): 3.746 0.008 ----- 1.093 0.608 1.068 RESID 164 (H): 1.777 -0.353 ----- 2.754 -0.528 1.123 RESID 165 (H): -4.915 -0.124 ----- -1.643 -4.208 -0.199 RESID 166 (C): -6.853 0.223 ----- 1.441 -1.351 -0.790 RESID 167 (I): -0.236 -0.144 ----- -1.035 -0.901 -0.169 RESID 168 (A): -0.916 -0.106 ----- -0.422 -1.587 0.200 RESID 169 (R): 0.724 -0.449 ----- 1.034 -0.028 -0.604 RESID 170 (W): -0.981 -0.438 ----- 0.374 0.394 -0.062 RESID 171 (I): -0.480 -0.143 ----- 0.643 0.270 -0.212 RESID 172 (A): 2.622 -0.382 ----- 0.802 -1.264 0.574 RESID 173 (Q): 0.925 -0.121 ----- 0.117 -0.483 0.366 RESID 174 (R): 0.917 -0.004 ----- -0.102 -0.427 -0.397 RESID 175 (G): -2.385 ----- ----- -0.328 ----- 0.142 RESID 176 (G): 0.164 ----- ----- -1.419 ----- 0.473 RESID 177 (W): -3.438 -0.316 ----- 1.133 1.486 -0.621 RESID 178 (V): -6.245 -0.176 ----- 0.462 0.751 0.425 RESID 179 (A): 3.062 -0.252 ----- 0.711 0.111 -0.114 RESID 180 (A): -4.104 -0.266 ----- -2.115 -0.416 0.598 RESID 181 (L): 0.608 0.002 ----- -0.382 0.059 -0.446 RESID 182 (N): -1.110 0.042 ----- -0.737 0.277 -0.551 RESID 183 (L): 0.612 -0.488 ----- 1.472 -0.672 -0.391 RESID 184 (G): 0.374 ----- ----- -1.637 ----- -0.112 RESID 185 (N): -2.646 0.078 ----- 0.333 0.192 -0.178 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 153 Average Difference: 0.366 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 181 Average Difference: 0.127 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 166 Average Difference: -0.163 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 153 Average Difference: 0.254 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 159 Average Difference: -0.017 +/- 0.541 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.009 0.825 RESID 19 (L): HA 4.523 4.523 4.701 -0.178 RESID 19 (L): CA 52.690 52.690 53.795 -1.105 RESID 19 (L): CB 41.808 41.808 41.985 -0.177 RESID 19 (L): H 8.080 8.080 8.372 -0.292 RESID 20 (P): HA 4.353 4.353 4.581 -0.228 RESID 20 (P): CA 62.826 62.826 62.404 0.422 RESID 20 (P): CB 31.969 31.969 32.341 -0.372 RESID 21 (S): N 116.268 116.268 113.241 3.027 RESID 21 (S): HA 4.249 4.249 4.662 -0.413 RESID 21 (S): CA 58.338 58.338 57.401 0.937 RESID 21 (S): CB 63.856 63.856 65.115 -1.259 RESID 21 (S): H 8.246 8.246 8.193 0.053 RESID 22 (A): N 125.246 125.246 124.098 1.148 RESID 22 (A): HA 4.405 4.405 4.456 -0.051 RESID 22 (A): CA 52.086 52.086 52.081 0.005 RESID 22 (A): CB 19.582 19.582 20.312 -0.730 RESID 22 (A): H 8.192 8.192 8.254 -0.062 RESID 23 (S): N 114.236 114.236 114.469 -0.233 RESID 23 (S): HA 4.469 4.469 4.803 -0.334 RESID 23 (S): CA 57.386 57.386 56.714 0.672 RESID 23 (S): CB 64.582 64.582 65.494 -0.912 RESID 23 (S): H 8.081 8.081 8.332 -0.251 RESID 24 (E): N 124.005 124.005 123.151 0.854 RESID 24 (E): HA 3.534 3.534 3.863 -0.329 RESID 24 (E): CA 59.772 59.772 60.387 -0.615 RESID 24 (E): CB 29.798 29.798 29.424 0.374 RESID 24 (E): H 8.702 8.702 9.021 -0.319 RESID 25 (E): N 118.390 118.390 117.115 1.275 RESID 25 (E): HA 3.796 3.796 3.955 -0.159 RESID 25 (E): CA 59.939 59.939 59.436 0.503 RESID 25 (E): CB 29.217 29.217 29.093 0.124 RESID 25 (E): H 8.559 8.559 8.816 -0.257 RESID 26 (Q): N 120.776 120.776 118.644 2.132 RESID 26 (Q): HA 3.916 3.916 4.214 -0.298 RESID 26 (Q): CA 58.343 58.343 58.416 -0.073 RESID 26 (Q): CB 28.119 28.119 27.921 0.198 RESID 26 (Q): H 7.764 7.764 7.745 0.019 RESID 27 (V): N 118.723 118.723 121.935 -3.212 RESID 27 (V): HA 3.933 3.933 3.809 0.124 RESID 27 (V): CA 66.285 66.285 66.193 0.092 RESID 27 (V): CB 31.596 31.596 30.999 0.597 RESID 27 (V): H 8.062 8.062 8.180 -0.118 RESID 28 (A): N 122.902 122.902 122.159 0.743 RESID 28 (A): HA 4.026 4.026 3.968 0.058 RESID 28 (A): CA 56.178 56.178 55.571 0.607 RESID 28 (A): CB 18.463 18.463 18.154 0.309 RESID 28 (A): H 8.412 8.412 8.215 0.197 RESID 29 (Q): N 117.996 117.996 118.578 -0.582 RESID 29 (Q): HA 4.084 4.084 4.108 -0.024 RESID 29 (Q): CA 59.063 59.063 58.956 0.107 RESID 29 (Q): CB 28.452 28.452 28.681 -0.229 RESID 29 (Q): H 7.900 7.900 7.896 0.004 RESID 30 (D): N 121.907 121.907 118.831 3.076 RESID 30 (D): HA 4.521 4.521 4.356 0.165 RESID 30 (D): CA 57.038 57.038 57.015 0.023 RESID 30 (D): CB 41.939 41.939 40.244 1.695 RESID 30 (D): H 8.888 8.888 8.364 0.524 RESID 31 (T): N 114.861 114.861 116.664 -1.803 RESID 31 (T): HA 3.493 3.493 3.259 0.234 RESID 31 (T): CA 66.946 66.946 66.993 -0.047 RESID 31 (T): CB 68.523 68.523 68.772 -0.249 RESID 31 (T): H 8.069 8.069 8.183 -0.114 RESID 32 (E): N 120.848 120.848 120.539 0.309 RESID 32 (E): HA 3.597 3.597 3.804 -0.207 RESID 32 (E): CA 60.899 60.899 59.544 1.355 RESID 32 (E): CB 28.963 28.963 28.654 0.309 RESID 32 (E): H 7.578 7.578 7.995 -0.417 RESID 33 (E): N 117.741 117.741 120.039 -2.298 RESID 33 (E): HA 3.938 3.938 4.068 -0.130 RESID 33 (E): CA 58.768 58.768 58.739 0.030 RESID 33 (E): CB 29.708 29.708 29.356 0.352 RESID 33 (E): H 7.446 7.446 7.868 -0.422 RESID 34 (V): N 120.239 120.239 119.657 0.582 RESID 34 (V): HA 3.108 3.108 3.695 -0.587 RESID 34 (V): CA 66.979 66.979 66.394 0.585 RESID 34 (V): CB 31.884 31.884 30.903 0.981 RESID 34 (V): H 7.792 7.792 8.158 -0.366 RESID 35 (F): N 117.559 117.559 121.248 -3.689 RESID 35 (F): HA 4.209 4.209 4.075 0.134 RESID 35 (F): CA 61.592 61.592 62.335 -0.743 RESID 35 (F): CB 39.066 39.066 38.965 0.102 RESID 35 (F): H 8.895 8.895 8.512 0.383 RESID 36 (R): N 116.705 116.705 119.268 -2.563 RESID 36 (R): HA 3.555 3.555 3.863 -0.308 RESID 36 (R): CA 59.906 59.906 59.746 0.160 RESID 36 (R): CB 29.654 29.654 30.029 -0.375 RESID 36 (R): H 8.182 8.182 8.189 -0.007 RESID 37 (S): N 112.628 112.628 116.199 -3.571 RESID 37 (S): HA 4.122 4.122 4.218 -0.096 RESID 37 (S): CA 61.258 61.258 61.684 -0.426 RESID 37 (S): CB 63.089 63.089 62.864 0.225 RESID 37 (S): H 7.845 7.845 8.109 -0.264 RESID 38 (Y): N 122.458 122.458 124.021 -1.563 RESID 38 (Y): HA 3.927 3.927 4.415 -0.488 RESID 38 (Y): CA 62.006 62.006 61.813 0.193 RESID 38 (Y): CB 38.892 38.892 38.312 0.580 RESID 38 (Y): H 8.793 8.793 8.320 0.473 RESID 39 (V): N 115.951 115.951 117.012 -1.061 RESID 39 (V): HA 3.209 3.209 3.195 0.014 RESID 39 (V): CA 65.982 65.982 64.959 1.023 RESID 39 (V): CB 30.884 30.884 30.254 0.630 RESID 39 (V): H 8.348 8.348 7.986 0.362 RESID 40 (F): N 119.608 119.608 121.838 -2.230 RESID 40 (F): HA 3.915 3.915 3.956 -0.041 RESID 40 (F): CA 61.651 61.651 61.468 0.183 RESID 40 (F): CB 39.411 39.411 38.874 0.537 RESID 40 (F): H 7.596 7.596 7.722 -0.126 RESID 41 (Y): N 117.686 117.686 119.306 -1.620 RESID 41 (Y): HA 3.818 3.818 3.792 0.026 RESID 41 (Y): CA 63.446 63.446 60.782 2.664 RESID 41 (Y): CB 37.528 37.528 38.058 -0.530 RESID 41 (Y): H 8.578 8.578 8.242 0.337 RESID 42 (R): N 121.382 121.382 120.081 1.301 RESID 42 (R): HA 3.581 3.581 3.809 -0.228 RESID 42 (R): CA 57.999 57.999 59.387 -1.388 RESID 42 (R): CB 26.992 26.992 29.828 -2.836 RESID 42 (R): H 8.784 8.784 8.129 0.655 RESID 43 (H): N 118.684 118.684 118.473 0.211 RESID 43 (H): HA 4.291 4.291 4.415 -0.124 RESID 43 (H): CA 60.041 60.041 59.142 0.900 RESID 43 (H): CB 27.938 27.938 30.020 -2.083 RESID 43 (H): H 8.268 8.268 7.908 0.360 RESID 44 (Q): N 117.841 117.841 118.661 -0.820 RESID 44 (Q): HA 3.638 3.638 3.774 -0.136 RESID 44 (Q): CA 58.681 58.681 58.964 -0.283 RESID 44 (Q): CB 28.977 28.977 28.056 0.921 RESID 44 (Q): H 7.722 7.722 7.714 0.008 RESID 45 (Q): N 117.756 117.756 117.197 0.559 RESID 45 (Q): HA 3.932 3.932 4.129 -0.197 RESID 45 (Q): CA 57.923 57.923 58.379 -0.456 RESID 45 (Q): CB 28.039 28.039 28.675 -0.637 RESID 45 (Q): H 7.808 7.808 7.524 0.284 RESID 46 (E): N 119.876 119.876 120.720 -0.844 RESID 46 (E): HA 3.951 3.951 3.892 0.059 RESID 46 (E): CA 58.956 58.956 59.439 -0.483 RESID 46 (E): CB 29.166 29.166 28.722 0.444 RESID 46 (E): H 7.781 7.781 7.512 0.269 RESID 47 (Q): N 118.282 118.282 116.616 1.666 RESID 47 (Q): HA 3.800 3.800 4.168 -0.368 RESID 47 (Q): CA 57.892 57.892 57.545 0.347 RESID 47 (Q): CB 28.662 28.662 28.028 0.634 RESID 47 (Q): H 7.775 7.775 7.535 0.240 RESID 48 (E): N 118.519 118.519 118.328 0.191 RESID 48 (E): HA 4.009 4.009 4.078 -0.069 RESID 48 (E): CA 57.586 57.586 58.461 -0.875 RESID 48 (E): CB 28.922 28.922 29.672 -0.750 RESID 48 (E): H 7.721 7.721 7.753 -0.032 RESID 49 (A): N 121.657 121.657 121.489 0.168 RESID 49 (A): HA 4.140 4.140 4.132 0.008 RESID 49 (A): CA 53.389 53.389 53.842 -0.453 RESID 49 (A): CB 19.111 19.111 19.354 -0.243 RESID 49 (A): H 7.675 7.675 7.969 -0.294 RESID 50 (E): N 116.803 116.803 113.595 3.208 RESID 50 (E): HA 4.182 4.182 4.558 -0.376 RESID 50 (E): CA 56.420 56.420 54.561 1.859 RESID 50 (E): CB 29.798 29.798 32.018 -2.220 RESID 50 (E): H 8.106 8.106 8.015 0.091 RESID 51 (G): N 109.812 109.812 107.468 2.344 RESID 51 (G): CA 45.739 45.739 45.046 0.693 RESID 51 (G): H 8.060 8.060 8.525 -0.465 RESID 52 (V): N 118.668 118.668 116.938 1.730 RESID 52 (V): HA 4.001 4.001 4.427 -0.426 RESID 52 (V): CA 62.175 62.175 60.481 1.694 RESID 52 (V): CB 32.294 32.294 33.558 -1.264 RESID 52 (V): H 7.718 7.718 7.494 0.224 RESID 53 (A): N 125.624 125.624 122.991 2.633 RESID 53 (A): HA 4.220 4.220 4.218 0.002 RESID 53 (A): CA 51.869 51.869 52.705 -0.836 RESID 53 (A): CB 19.065 19.065 17.841 1.224 RESID 53 (A): H 8.073 8.073 8.712 -0.639 RESID 54 (A): N 123.638 123.638 121.960 1.678 RESID 54 (A): HA 4.472 4.472 5.278 -0.806 RESID 54 (A): CA 49.869 49.869 49.914 -0.046 RESID 54 (A): CB 18.488 18.488 19.727 -1.239 RESID 54 (A): H 7.718 7.718 7.884 -0.166 RESID 55 (P): HA 4.292 4.292 4.597 -0.305 RESID 55 (P): CA 62.966 62.966 62.351 0.615 RESID 55 (P): CB 31.754 31.754 32.291 -0.537 RESID 56 (A): N 124.218 124.218 122.268 1.950 RESID 56 (A): HA 4.220 4.220 4.262 -0.042 RESID 56 (A): CB 19.119 19.119 19.458 -0.339 RESID 56 (A): H 8.259 8.259 8.146 0.113 RESID 57 (D): N 120.884 120.884 121.490 -0.606 RESID 57 (D): HA 4.572 4.572 4.589 -0.017 RESID 57 (D): CA 52.742 52.742 54.412 -1.670 RESID 57 (D): CB 41.642 41.642 41.374 0.268 RESID 57 (D): H 7.829 7.829 8.434 -0.605 RESID 58 (P): HA 4.052 4.052 4.357 -0.305 RESID 58 (P): CA 64.128 64.128 63.225 0.903 RESID 58 (P): CB 31.989 31.989 30.991 0.997 RESID 59 (E): HA 4.549 4.549 4.350 0.199 RESID 59 (E): CA 54.266 54.266 55.491 -1.225 RESID 59 (E): CB 29.285 29.285 30.759 -1.474 RESID 60 (M): HA 3.846 3.846 4.220 -0.373 RESID 60 (M): CA 57.219 57.219 58.214 -0.995 RESID 60 (M): CB 31.894 31.894 32.220 -0.326 RESID 60 (M): H 7.070 7.070 8.589 -1.519 RESID 61 (V): N 113.014 113.014 117.571 -4.557 RESID 61 (V): HA 4.051 4.051 3.918 0.133 RESID 61 (V): CA 62.799 62.799 62.429 0.370 RESID 61 (V): CB 31.993 31.993 31.294 0.699 RESID 61 (V): H 6.833 6.833 8.185 -1.352 RESID 62 (T): N 110.188 110.188 109.796 0.392 RESID 62 (T): HA 4.230 4.230 3.834 0.396 RESID 62 (T): CA 60.947 60.947 62.441 -1.494 RESID 62 (T): CB 69.192 69.192 68.648 0.544 RESID 62 (T): H 7.101 7.101 7.800 -0.699 RESID 63 (L): N 125.158 125.158 122.601 2.557 RESID 63 (L): HA 4.205 4.205 4.354 -0.149 RESID 63 (L): CA 52.688 52.688 53.350 -0.662 RESID 63 (L): CB 42.252 42.252 42.678 -0.426 RESID 63 (L): H 7.079 7.079 8.107 -1.028 RESID 64 (P): HA 4.282 4.282 4.324 -0.042 RESID 64 (P): CA 62.613 62.613 62.591 0.022 RESID 64 (P): CB 30.705 30.705 30.279 0.426 RESID 65 (L): N 122.384 122.384 123.901 -1.517 RESID 65 (L): HA 4.234 4.234 4.311 -0.077 RESID 65 (L): CA 54.499 54.499 54.569 -0.070 RESID 65 (L): CB 43.438 43.438 43.468 -0.030 RESID 65 (L): H 7.653 7.653 7.615 0.038 RESID 66 (Q): N 121.802 121.802 124.655 -2.853 RESID 66 (Q): HA 4.209 4.209 4.782 -0.573 RESID 66 (Q): CA 52.783 52.783 52.659 0.124 RESID 66 (Q): CB 28.136 28.136 28.922 -0.786 RESID 66 (Q): H 8.634 8.634 8.822 -0.188 RESID 67 (P): HA 4.139 4.139 4.485 -0.346 RESID 67 (P): CA 64.488 64.488 63.784 0.704 RESID 67 (P): CB 32.003 32.003 31.733 0.270 RESID 68 (S): N 111.024 111.024 113.858 -2.834 RESID 68 (S): HA 4.313 4.313 4.622 -0.309 RESID 68 (S): CA 57.991 57.991 58.464 -0.473 RESID 68 (S): CB 63.252 63.252 63.182 0.070 RESID 68 (S): H 8.119 8.119 8.357 -0.237 RESID 69 (S): N 117.598 117.598 115.572 2.026 RESID 69 (S): HA 4.440 4.440 4.835 -0.395 RESID 69 (S): CA 57.518 57.518 57.441 0.077 RESID 69 (S): CB 64.587 64.587 64.734 -0.147 RESID 69 (S): H 7.723 7.723 7.535 0.188 RESID 70 (T): N 121.887 121.887 117.803 4.084 RESID 70 (T): HA 3.873 3.873 4.130 -0.257 RESID 70 (T): CA 66.723 66.723 66.131 0.592 RESID 70 (T): CB 68.385 68.385 68.924 -0.539 RESID 70 (T): H 8.827 8.827 8.678 0.149 RESID 71 (M): N 117.344 117.344 119.958 -2.614 RESID 71 (M): HA 4.469 4.469 4.177 0.292 RESID 71 (M): CA 56.260 56.260 60.019 -3.759 RESID 71 (M): CB 31.696 31.696 32.077 -0.381 RESID 71 (M): H 8.454 8.454 8.340 0.114 RESID 72 (G): N 108.884 108.884 102.919 5.965 RESID 72 (G): CA 46.884 46.884 46.651 0.233 RESID 72 (G): H 7.979 7.979 8.237 -0.258 RESID 73 (Q): N 121.522 121.522 120.433 1.089 RESID 73 (Q): HA 3.857 3.857 4.372 -0.515 RESID 73 (Q): CA 58.220 58.220 57.883 0.337 RESID 73 (Q): CB 28.309 28.309 28.901 -0.592 RESID 73 (Q): H 7.859 7.859 7.725 0.134 RESID 74 (V): N 121.291 121.291 120.529 0.762 RESID 74 (V): HA 3.359 3.359 3.711 -0.352 RESID 74 (V): CA 67.150 67.150 67.138 0.012 RESID 74 (V): CB 31.249 31.249 31.534 -0.285 RESID 74 (V): H 8.155 8.155 8.250 -0.095 RESID 75 (G): N 105.037 105.037 106.185 -1.148 RESID 75 (G): CA 48.385 48.385 47.441 0.944 RESID 75 (G): H 8.154 8.154 8.073 0.081 RESID 76 (R): N 119.292 119.292 120.646 -1.354 RESID 76 (R): HA 3.320 3.320 3.537 -0.217 RESID 76 (R): CA 59.540 59.540 59.771 -0.231 RESID 76 (R): CB 30.130 30.130 29.684 0.446 RESID 76 (R): H 7.512 7.512 7.823 -0.311 RESID 77 (Q): N 118.008 118.008 118.305 -0.297 RESID 77 (Q): HA 3.951 3.951 4.083 -0.132 RESID 77 (Q): CA 58.337 58.337 58.514 -0.177 RESID 77 (Q): CB 27.512 27.512 27.678 -0.166 RESID 77 (Q): H 7.852 7.852 7.876 -0.024 RESID 78 (L): N 116.018 116.018 119.814 -3.796 RESID 78 (L): HA 4.078 4.078 3.969 0.109 RESID 78 (L): CA 57.391 57.391 57.926 -0.535 RESID 78 (L): CB 40.999 40.999 41.651 -0.652 RESID 78 (L): H 8.412 8.412 8.324 0.088 RESID 79 (A): N 120.914 120.914 120.229 0.685 RESID 79 (A): HA 3.896 3.896 4.053 -0.157 RESID 79 (A): CA 54.789 54.789 54.653 0.136 RESID 79 (A): CB 17.880 17.880 18.435 -0.555 RESID 79 (A): H 7.789 7.789 8.251 -0.462 RESID 80 (I): N 117.984 117.984 117.659 0.325 RESID 80 (I): HA 3.895 3.895 3.804 0.091 RESID 80 (I): CA 63.576 63.576 64.411 -0.835 RESID 80 (I): CB 38.607 38.607 38.823 -0.216 RESID 80 (I): H 7.690 7.690 7.422 0.268 RESID 81 (I): HA 3.984 3.984 3.920 0.064 RESID 81 (I): CA 63.608 63.608 63.894 -0.286 RESID 81 (I): CB 37.587 37.587 37.590 -0.003 RESID 81 (I): H 7.910 7.910 7.920 -0.010 RESID 82 (G): CA 45.566 45.566 44.998 0.568 RESID 82 (G): H 7.765 7.765 8.410 -0.645 RESID 83 (D): N 119.914 119.914 123.242 -3.328 RESID 83 (D): HA 4.332 4.332 4.410 -0.078 RESID 83 (D): CA 58.161 58.161 57.980 0.181 RESID 83 (D): CB 41.771 41.771 40.965 0.805 RESID 83 (D): H 7.400 7.400 7.680 -0.280 RESID 84 (D): N 116.566 116.566 119.042 -2.476 RESID 84 (D): HA 4.200 4.200 4.413 -0.213 RESID 84 (D): CA 57.270 57.270 57.233 0.037 RESID 84 (D): CB 40.593 40.593 40.281 0.312 RESID 84 (D): H 8.523 8.523 7.947 0.576 RESID 85 (I): N 120.454 120.454 119.366 1.088 RESID 85 (I): HA 3.753 3.753 3.832 -0.079 RESID 85 (I): CA 63.782 63.782 64.578 -0.795 RESID 85 (I): CB 37.546 37.546 37.224 0.322 RESID 85 (I): H 7.707 7.707 7.997 -0.290 RESID 86 (N): N 118.583 118.583 119.889 -1.306 RESID 86 (N): HA 4.472 4.472 4.463 0.009 RESID 86 (N): CA 56.087 56.087 56.360 -0.273 RESID 86 (N): CB 37.614 37.614 38.454 -0.840 RESID 86 (N): H 8.440 8.440 8.307 0.133 RESID 87 (R): N 117.819 117.819 117.791 0.028 RESID 87 (R): HA 4.043 4.043 4.033 0.010 RESID 87 (R): CA 59.035 59.035 58.718 0.317 RESID 87 (R): CB 29.845 29.845 29.952 -0.107 RESID 87 (R): H 8.214 8.214 7.850 0.364 RESID 88 (R): N 117.971 117.971 120.198 -2.227 RESID 88 (R): HA 3.965 3.965 4.010 -0.045 RESID 88 (R): CA 58.161 58.161 59.186 -1.025 RESID 88 (R): CB 30.376 30.376 30.546 -0.170 RESID 88 (R): H 7.438 7.438 8.267 -0.829 RESID 89 (Y): N 114.591 114.591 112.890 1.701 RESID 89 (Y): HA 4.753 4.753 4.961 -0.208 RESID 89 (Y): CA 59.481 59.481 57.124 2.357 RESID 89 (Y): CB 39.610 39.610 37.314 2.296 RESID 89 (Y): H 7.635 7.635 8.316 -0.681 RESID 90 (D): HA 4.820 4.820 4.611 0.209 RESID 90 (D): CA 58.200 58.200 57.041 1.159 RESID 90 (D): CB 41.407 41.407 41.130 0.278 RESID 90 (D): H 8.282 8.282 7.523 0.759 RESID 91 (S): N 115.266 115.266 115.420 -0.154 RESID 91 (S): HA 4.170 4.170 4.155 0.015 RESID 91 (S): CA 61.780 61.780 62.078 -0.298 RESID 91 (S): CB 61.891 61.891 63.248 -1.357 RESID 91 (S): H 8.717 8.717 8.017 0.700 RESID 92 (E): N 122.093 122.093 118.946 3.147 RESID 92 (E): HA 4.056 4.056 4.199 -0.143 RESID 92 (E): CA 58.928 58.928 58.296 0.632 RESID 92 (E): CB 29.796 29.796 29.091 0.705 RESID 92 (E): H 8.025 8.025 8.696 -0.671 RESID 93 (F): HA 4.171 4.171 4.466 -0.295 RESID 93 (F): CA 60.704 60.704 60.290 0.414 RESID 93 (F): CB 38.780 38.780 40.192 -1.412 RESID 93 (F): H 7.801 7.801 7.881 -0.080 RESID 94 (Q): N 118.578 118.578 119.040 -0.462 RESID 94 (Q): HA 3.847 3.847 4.004 -0.157 RESID 94 (Q): CA 59.981 59.981 58.780 1.201 RESID 94 (Q): CB 28.415 28.415 28.407 0.008 RESID 94 (Q): H 8.609 8.609 8.982 -0.373 RESID 95 (T): N 116.128 116.128 116.827 -0.699 RESID 95 (T): HA 3.811 3.811 3.896 -0.085 RESID 95 (T): CA 66.391 66.391 66.085 0.306 RESID 95 (T): CB 68.361 68.361 68.800 -0.439 RESID 95 (T): H 7.826 7.826 7.610 0.216 RESID 96 (M): N 120.474 120.474 117.449 3.025 RESID 96 (M): HA 3.933 3.933 3.745 0.188 RESID 96 (M): CA 59.949 59.949 57.863 2.086 RESID 96 (M): CB 33.087 33.087 32.080 1.008 RESID 96 (M): H 7.728 7.728 7.240 0.488 RESID 97 (L): N 118.904 118.904 121.521 -2.617 RESID 97 (L): HA 3.604 3.604 3.624 -0.020 RESID 97 (L): CA 57.771 57.771 57.626 0.145 RESID 97 (L): CB 40.836 40.836 39.822 1.014 RESID 97 (L): H 8.112 8.112 7.832 0.280 RESID 98 (Q): N 116.798 116.798 116.142 0.656 RESID 98 (Q): HA 4.003 4.003 4.235 -0.232 RESID 98 (Q): CA 58.337 58.337 57.814 0.523 RESID 98 (Q): CB 27.659 27.659 28.502 -0.843 RESID 98 (Q): H 7.754 7.754 7.944 -0.190 RESID 99 (H): N 115.943 115.943 116.626 -0.683 RESID 99 (H): HA 4.442 4.442 4.357 0.085 RESID 99 (H): CA 57.025 57.025 57.141 -0.115 RESID 99 (H): CB 28.848 28.848 30.242 -1.394 RESID 99 (H): H 7.504 7.504 7.827 -0.323 RESID 100 (L): N 121.347 121.347 120.451 0.896 RESID 100 (L): HA 3.803 3.803 3.956 -0.153 RESID 100 (L): CA 56.801 56.801 56.928 -0.127 RESID 100 (L): CB 42.563 42.563 42.527 0.036 RESID 100 (L): H 8.013 8.013 7.616 0.397 RESID 101 (Q): N 110.029 110.029 114.256 -4.227 RESID 101 (Q): HA 4.003 4.003 4.113 -0.110 RESID 101 (Q): CA 55.685 55.685 55.671 0.014 RESID 101 (Q): CB 27.301 27.301 26.215 1.086 RESID 101 (Q): H 7.763 7.763 7.866 -0.103 RESID 102 (P): HA 4.926 4.926 4.492 0.434 RESID 102 (P): CA 62.372 62.372 63.122 -0.750 RESID 102 (P): CB 31.963 31.963 32.631 -0.668 RESID 103 (T): N 114.119 114.119 108.174 5.945 RESID 103 (T): HA 4.420 4.420 4.644 -0.224 RESID 103 (T): CA 58.716 58.716 59.898 -1.182 RESID 103 (T): CB 72.929 72.929 71.841 1.088 RESID 103 (T): H 9.386 9.386 8.722 0.664 RESID 104 (A): N 120.374 120.374 121.403 -1.029 RESID 104 (A): HA 3.737 3.737 4.584 -0.847 RESID 104 (A): CA 54.782 54.782 54.063 0.719 RESID 104 (A): CB 18.050 18.050 18.621 -0.571 RESID 104 (A): H 8.723 8.723 8.585 0.138 RESID 105 (E): N 113.834 113.834 115.418 -1.584 RESID 105 (E): HA 4.122 4.122 4.219 -0.097 RESID 105 (E): CA 58.707 58.707 58.378 0.329 RESID 105 (E): CB 29.445 29.445 29.807 -0.362 RESID 105 (E): H 7.969 7.969 8.560 -0.591 RESID 106 (N): N 114.135 114.135 115.428 -1.293 RESID 106 (N): HA 4.781 4.781 4.219 0.562 RESID 106 (N): CA 52.222 52.222 51.473 0.749 RESID 106 (N): CB 38.983 38.983 37.923 1.060 RESID 106 (N): H 7.151 7.151 7.724 -0.573 RESID 107 (A): N 121.280 121.280 124.096 -2.816 RESID 107 (A): HA 3.858 3.858 4.057 -0.199 RESID 107 (A): CA 56.988 56.988 55.720 1.268 RESID 107 (A): CB 18.278 18.278 18.746 -0.468 RESID 107 (A): H 7.940 7.940 7.337 0.603 RESID 108 (Y): N 117.339 117.339 115.481 1.858 RESID 108 (Y): HA 3.048 3.048 3.967 -0.919 RESID 108 (Y): CA 60.578 60.578 60.038 0.540 RESID 108 (Y): CB 36.804 36.804 36.368 0.436 RESID 108 (Y): H 8.783 8.783 7.535 1.248 RESID 109 (E): N 123.316 123.316 120.983 2.333 RESID 109 (E): HA 3.681 3.681 3.786 -0.105 RESID 109 (E): CA 59.152 59.152 58.873 0.279 RESID 109 (E): CB 28.782 28.782 28.470 0.312 RESID 109 (E): H 8.084 8.084 7.297 0.787 RESID 110 (Y): N 117.254 117.254 118.342 -1.088 RESID 110 (Y): HA 4.339 4.339 4.285 0.054 RESID 110 (Y): CA 58.527 58.527 59.615 -1.088 RESID 110 (Y): CB 36.323 36.323 38.196 -1.873 RESID 110 (Y): H 8.282 8.282 7.571 0.711 RESID 111 (F): N 119.028 119.028 120.942 -1.914 RESID 111 (F): HA 3.889 3.889 4.200 -0.311 RESID 111 (F): CA 62.350 62.350 61.500 0.850 RESID 111 (F): CB 39.369 39.369 39.193 0.176 RESID 111 (F): H 9.197 9.197 8.877 0.320 RESID 112 (T): N 113.669 113.669 112.962 0.707 RESID 112 (T): HA 3.411 3.411 3.201 0.210 RESID 112 (T): CA 67.185 67.185 66.241 0.944 RESID 112 (T): CB 68.294 68.294 67.796 0.498 RESID 112 (T): H 8.315 8.315 8.609 -0.294 RESID 113 (K): N 124.090 124.090 122.130 1.960 RESID 113 (K): HA 3.854 3.854 4.097 -0.243 RESID 113 (K): CA 60.416 60.416 58.689 1.727 RESID 113 (K): CB 33.219 33.219 32.098 1.121 RESID 113 (K): H 8.335 8.335 7.427 0.908 RESID 114 (I): N 120.457 120.457 119.637 0.820 RESID 114 (I): HA 3.145 3.145 3.626 -0.481 RESID 114 (I): CA 65.550 65.550 63.358 2.192 RESID 114 (I): CB 37.402 37.402 36.190 1.212 RESID 114 (I): H 8.042 8.042 7.753 0.289 RESID 115 (A): N 121.066 121.066 122.721 -1.655 RESID 115 (A): HA 3.219 3.219 3.919 -0.700 RESID 115 (A): CA 54.940 54.940 55.323 -0.383 RESID 115 (A): CB 16.345 16.345 17.617 -1.272 RESID 115 (A): H 8.208 8.208 8.005 0.203 RESID 116 (T): N 112.803 112.803 115.185 -2.382 RESID 116 (T): HA 3.808 3.808 4.217 -0.409 RESID 116 (T): CA 67.557 67.557 66.333 1.224 RESID 116 (T): CB 68.431 68.431 68.896 -0.465 RESID 116 (T): H 7.893 7.893 7.814 0.079 RESID 117 (S): N 115.935 115.935 115.130 0.805 RESID 117 (S): HA 4.070 4.070 4.367 -0.297 RESID 117 (S): CA 61.879 61.879 61.540 0.339 RESID 117 (S): CB 62.907 62.907 63.286 -0.379 RESID 117 (S): H 7.139 7.139 7.739 -0.600 RESID 118 (L): N 123.462 123.462 124.454 -0.992 RESID 118 (L): HA 3.596 3.596 3.941 -0.345 RESID 118 (L): CA 58.014 58.014 57.580 0.435 RESID 118 (L): CB 41.687 41.687 42.067 -0.380 RESID 118 (L): H 7.844 7.844 7.759 0.085 RESID 119 (F): N 110.270 110.270 113.495 -3.225 RESID 119 (F): HA 4.721 4.721 4.829 -0.108 RESID 119 (F): CA 58.698 58.698 57.756 0.942 RESID 119 (F): CB 38.838 38.838 37.976 0.862 RESID 119 (F): H 6.878 6.878 8.414 -1.536 RESID 120 (E): N 123.135 123.135 119.247 3.888 RESID 120 (E): HA 4.016 4.016 4.216 -0.200 RESID 120 (E): CA 59.532 59.532 58.669 0.863 RESID 120 (E): CB 29.337 29.337 29.819 -0.482 RESID 120 (E): H 7.551 7.551 7.521 0.030 RESID 121 (S): N 107.983 107.983 113.259 -5.276 RESID 121 (S): HA 4.522 4.522 4.460 0.062 RESID 121 (S): CA 57.342 57.342 58.898 -1.556 RESID 121 (S): CB 63.353 63.353 64.386 -1.033 RESID 121 (S): H 7.712 7.712 8.221 -0.509 RESID 122 (G): N 110.748 110.748 107.184 3.564 RESID 122 (G): CA 44.419 44.419 45.175 -0.756 RESID 122 (G): H 7.317 7.317 7.735 -0.418 RESID 123 (I): N 117.061 117.061 119.266 -2.205 RESID 123 (I): HA 3.724 3.724 4.276 -0.552 RESID 123 (I): CA 61.383 61.383 60.633 0.750 RESID 123 (I): CB 40.588 40.588 40.185 0.403 RESID 123 (I): H 7.963 7.963 8.184 -0.221 RESID 124 (N): N 117.915 117.915 122.138 -4.223 RESID 124 (N): HA 4.204 4.204 4.960 -0.756 RESID 124 (N): CA 51.886 51.886 52.463 -0.577 RESID 124 (N): CB 39.033 39.033 41.525 -2.492 RESID 124 (N): H 6.434 6.434 7.911 -1.477 RESID 125 (W): N 119.673 119.673 123.352 -3.679 RESID 125 (W): HA 4.470 4.470 4.566 -0.096 RESID 125 (W): CA 61.257 61.257 61.120 0.137 RESID 125 (W): CB 30.287 30.287 29.490 0.797 RESID 125 (W): H 8.824 8.824 9.102 -0.278 RESID 126 (G): N 107.516 107.516 105.544 1.972 RESID 126 (G): CA 48.294 48.294 47.230 1.064 RESID 126 (G): H 9.118 9.118 8.926 0.192 RESID 127 (R): N 119.610 119.610 122.061 -2.451 RESID 127 (R): HA 3.742 3.742 3.983 -0.241 RESID 127 (R): CA 59.551 59.551 58.787 0.764 RESID 127 (R): CB 31.163 31.163 29.914 1.249 RESID 127 (R): H 8.616 8.616 7.417 1.199 RESID 128 (V): N 120.289 120.289 120.157 0.132 RESID 128 (V): HA 3.662 3.662 3.901 -0.239 RESID 128 (V): CA 68.387 68.387 67.251 1.137 RESID 128 (V): CB 31.127 31.127 31.837 -0.710 RESID 128 (V): H 7.762 7.762 8.061 -0.299 RESID 129 (V): N 119.577 119.577 116.242 3.335 RESID 129 (V): HA 3.449 3.449 3.567 -0.118 RESID 129 (V): CA 67.772 67.772 66.309 1.462 RESID 129 (V): CB 30.918 30.918 31.177 -0.259 RESID 129 (V): H 8.433 8.433 8.061 0.372 RESID 130 (A): N 123.330 123.330 123.580 -0.250 RESID 130 (A): HA 4.069 4.069 4.071 -0.002 RESID 130 (A): CA 54.978 54.978 55.133 -0.154 RESID 130 (A): CB 17.446 17.446 18.445 -0.999 RESID 130 (A): H 8.766 8.766 7.885 0.881 RESID 131 (L): N 120.040 120.040 120.033 0.007 RESID 131 (L): HA 3.961 3.961 4.532 -0.571 RESID 131 (L): CA 58.353 58.353 58.474 -0.121 RESID 131 (L): CB 40.750 40.750 42.377 -1.627 RESID 131 (L): H 8.178 8.178 8.238 -0.060 RESID 132 (L): N 119.150 119.150 117.550 1.600 RESID 132 (L): HA 3.952 3.952 4.325 -0.373 RESID 132 (L): CA 58.620 58.620 57.897 0.723 RESID 132 (L): CB 38.835 38.835 40.891 -2.056 RESID 132 (L): H 7.927 7.927 7.780 0.147 RESID 133 (G): N 107.066 107.066 108.372 -1.306 RESID 133 (G): CA 48.339 48.339 47.651 0.688 RESID 133 (G): H 8.752 8.752 8.466 0.286 RESID 134 (F): N 123.521 123.521 121.520 2.001 RESID 134 (F): HA 4.601 4.601 4.335 0.266 RESID 134 (F): CA 59.884 59.884 58.495 1.389 RESID 134 (F): CB 38.622 38.622 37.977 0.645 RESID 134 (F): H 8.606 8.606 8.378 0.228 RESID 135 (G): N 106.412 106.412 109.092 -2.680 RESID 135 (G): CA 47.731 47.731 47.076 0.655 RESID 135 (G): H 8.715 8.715 7.784 0.931 RESID 136 (Y): N 121.461 121.461 123.332 -1.871 RESID 136 (Y): HA 4.116 4.116 4.244 -0.128 RESID 136 (Y): CA 61.564 61.564 60.547 1.017 RESID 136 (Y): CB 38.469 38.469 38.356 0.113 RESID 136 (Y): H 8.809 8.809 8.051 0.758 RESID 137 (R): N 117.518 117.518 118.783 -1.265 RESID 137 (R): HA 3.647 3.647 3.669 -0.022 RESID 137 (R): CA 58.904 58.904 59.582 -0.678 RESID 137 (R): CB 29.189 29.189 30.044 -0.855 RESID 137 (R): H 8.646 8.646 7.649 0.997 RESID 138 (L): N 121.658 121.658 119.964 1.694 RESID 138 (L): HA 3.905 3.905 4.116 -0.211 RESID 138 (L): CA 58.454 58.454 58.031 0.423 RESID 138 (L): CB 41.801 41.801 41.788 0.013 RESID 138 (L): H 9.065 9.065 8.320 0.745 RESID 139 (A): N 120.012 120.012 120.811 -0.799 RESID 139 (A): HA 4.004 4.004 3.577 0.427 RESID 139 (A): CA 55.174 55.174 54.539 0.635 RESID 139 (A): CB 17.943 17.943 18.273 -0.330 RESID 139 (A): H 8.237 8.237 7.748 0.489 RESID 140 (L): N 119.522 119.522 119.491 0.031 RESID 140 (L): HA 4.000 4.000 3.894 0.106 RESID 140 (L): CA 57.805 57.805 57.583 0.222 RESID 140 (L): CB 42.324 42.324 41.620 0.704 RESID 140 (L): H 8.191 8.191 8.195 -0.004 RESID 141 (H): N 117.834 117.834 117.352 0.482 RESID 141 (H): HA 4.183 4.183 4.280 -0.097 RESID 141 (H): CA 60.960 60.960 59.847 1.113 RESID 141 (H): CB 31.708 31.708 30.399 1.309 RESID 141 (H): H 8.253 8.253 8.111 0.142 RESID 142 (V): N 113.700 113.700 114.425 -0.725 RESID 142 (V): HA 3.887 3.887 4.260 -0.373 RESID 142 (V): CA 65.948 65.948 63.120 2.828 RESID 142 (V): CB 30.264 30.264 32.143 -1.879 RESID 142 (V): H 8.455 8.455 7.369 1.086 RESID 143 (Y): N 123.307 123.307 122.767 0.540 RESID 143 (Y): HA 4.320 4.320 4.209 0.111 RESID 143 (Y): CA 61.934 61.934 62.223 -0.289 RESID 143 (Y): CB 38.779 38.779 38.508 0.271 RESID 143 (Y): H 7.750 7.750 8.498 -0.748 RESID 144 (Q): N 118.560 118.560 117.526 1.034 RESID 144 (Q): HA 3.686 3.686 3.877 -0.191 RESID 144 (Q): CA 58.055 58.055 58.502 -0.446 RESID 144 (Q): CB 27.859 27.859 28.151 -0.292 RESID 144 (Q): H 8.486 8.486 7.969 0.517 RESID 145 (H): N 114.312 114.312 116.282 -1.970 RESID 145 (H): HA 4.330 4.330 4.341 -0.011 RESID 145 (H): CA 56.178 56.178 57.295 -1.117 RESID 145 (H): CB 27.751 27.751 30.597 -2.846 RESID 145 (H): H 7.350 7.350 7.650 -0.300 RESID 146 (G): N 106.537 106.537 107.165 -0.628 RESID 146 (G): CA 45.715 45.715 44.718 0.997 RESID 146 (G): H 7.471 7.471 7.741 -0.270 RESID 147 (L): N 123.302 123.302 121.185 2.117 RESID 147 (L): HA 4.496 4.496 4.870 -0.374 RESID 147 (L): CA 54.259 54.259 53.391 0.868 RESID 147 (L): CB 41.033 41.033 43.646 -2.613 RESID 147 (L): H 7.933 7.933 7.621 0.312 RESID 148 (T): HA 4.523 4.523 4.524 -0.001 RESID 148 (T): CA 61.027 61.027 61.157 -0.130 RESID 148 (T): CB 70.359 70.359 67.479 2.880 RESID 149 (G): CA 47.016 47.016 44.839 2.178 RESID 149 (G): H 8.458 8.458 7.856 0.602 RESID 150 (F): N 123.408 123.408 124.347 -0.939 RESID 150 (F): HA 4.555 4.555 4.655 -0.100 RESID 150 (F): CA 57.964 57.964 58.697 -0.733 RESID 150 (F): CB 42.911 42.911 39.749 3.162 RESID 150 (F): H 9.331 9.331 8.232 1.099 RESID 151 (L): N 123.032 123.032 120.222 2.810 RESID 151 (L): HA 3.859 3.859 4.203 -0.344 RESID 151 (L): CA 58.454 58.454 58.471 -0.017 RESID 151 (L): CB 40.948 40.948 39.801 1.147 RESID 151 (L): H 8.470 8.470 7.960 0.510 RESID 152 (G): N 108.386 108.386 105.590 2.796 RESID 152 (G): CA 46.676 46.676 47.391 -0.715 RESID 152 (G): H 8.577 8.577 8.533 0.044 RESID 153 (Q): N 122.055 122.055 120.844 1.211 RESID 153 (Q): HA 3.532 3.532 3.474 0.058 RESID 153 (Q): CA 57.844 57.844 57.719 0.124 RESID 153 (Q): CB 26.442 26.442 27.461 -1.019 RESID 153 (Q): H 7.106 7.106 7.996 -0.890 RESID 154 (V): N 116.706 116.706 119.424 -2.718 RESID 154 (V): HA 2.428 2.428 3.497 -1.069 RESID 154 (V): CA 66.089 66.089 66.388 -0.299 RESID 154 (V): CB 31.463 31.463 30.873 0.590 RESID 154 (V): H 7.033 7.033 8.271 -1.238 RESID 155 (T): N 114.165 114.165 113.677 0.488 RESID 155 (T): HA 3.317 3.317 3.416 -0.099 RESID 155 (T): CA 67.050 67.050 66.109 0.941 RESID 155 (T): CB 68.307 68.307 68.089 0.218 RESID 155 (T): H 7.860 7.860 8.048 -0.188 RESID 156 (R): N 119.890 119.890 121.361 -1.471 RESID 156 (R): HA 3.769 3.769 4.036 -0.267 RESID 156 (R): CA 58.769 58.769 58.235 0.534 RESID 156 (R): CB 28.693 28.693 29.233 -0.540 RESID 156 (R): H 7.019 7.019 7.716 -0.697 RESID 157 (F): N 118.242 118.242 119.012 -0.770 RESID 157 (F): HA 4.426 4.426 4.449 -0.023 RESID 157 (F): CA 56.928 56.928 59.513 -2.585 RESID 157 (F): CB 35.794 35.794 38.042 -2.248 RESID 157 (F): H 8.030 8.030 7.741 0.289 RESID 158 (V): N 118.961 118.961 117.851 1.110 RESID 158 (V): HA 3.425 3.425 4.043 -0.618 RESID 158 (V): CA 67.288 67.288 67.213 0.075 RESID 158 (V): CB 31.554 31.554 31.319 0.235 RESID 158 (V): H 7.607 7.607 8.484 -0.877 RESID 159 (V): N 119.773 119.773 120.827 -1.054 RESID 159 (V): HA 3.358 3.358 3.655 -0.297 RESID 159 (V): CA 67.570 67.570 66.846 0.724 RESID 159 (V): CB 32.355 32.355 31.511 0.844 RESID 159 (V): H 8.039 8.039 7.800 0.239 RESID 160 (D): N 118.382 118.382 121.084 -2.702 RESID 160 (D): HA 4.293 4.293 4.471 -0.178 RESID 160 (D): CA 57.567 57.567 57.750 -0.183 RESID 160 (D): CB 41.474 41.474 40.682 0.791 RESID 160 (D): H 8.752 8.752 8.152 0.600 RESID 161 (F): N 119.972 119.972 120.415 -0.443 RESID 161 (F): HA 4.175 4.175 4.559 -0.384 RESID 161 (F): CA 62.688 62.688 60.633 2.055 RESID 161 (F): CB 39.789 39.789 39.717 0.072 RESID 161 (F): H 8.558 8.558 8.685 -0.127 RESID 162 (M): N 116.261 116.261 120.935 -4.674 RESID 162 (M): HA 3.702 3.702 3.981 -0.279 RESID 162 (M): CA 59.342 59.342 59.588 -0.246 RESID 162 (M): CB 32.081 32.081 33.007 -0.926 RESID 162 (M): H 8.597 8.597 8.110 0.487 RESID 163 (L): N 119.069 119.069 112.806 6.263 RESID 163 (L): HA 3.952 3.952 4.363 -0.411 RESID 163 (L): CA 57.856 57.856 55.440 2.416 RESID 163 (L): CB 42.236 42.236 41.233 1.003 RESID 163 (L): H 8.291 8.291 7.672 0.619 RESID 164 (H): N 113.591 113.591 115.385 -1.794 RESID 164 (H): HA 4.430 4.430 4.695 -0.265 RESID 164 (H): CA 57.289 57.289 56.331 0.958 RESID 164 (H): CB 28.766 28.766 30.573 -1.807 RESID 164 (H): H 8.111 8.111 7.365 0.746 RESID 165 (H): N 115.730 115.730 117.486 -1.756 RESID 165 (H): HA 4.602 4.602 4.459 0.143 RESID 165 (H): CA 54.752 54.752 55.819 -1.067 RESID 165 (H): CB 26.766 26.766 29.852 -3.086 RESID 165 (H): H 7.789 7.789 7.492 0.297 RESID 166 (C): N 109.533 109.533 116.957 -7.424 RESID 166 (C): HA 4.274 4.274 4.000 0.274 RESID 166 (C): CA 61.452 61.452 60.206 1.246 RESID 166 (C): CB 25.215 25.215 26.549 -1.334 RESID 166 (C): H 7.761 7.761 8.331 -0.570 RESID 167 (I): N 119.980 119.980 119.787 0.193 RESID 167 (I): HA 3.563 3.563 3.835 -0.272 RESID 167 (I): CA 62.212 62.212 63.288 -1.076 RESID 167 (I): CB 35.969 35.969 36.983 -1.014 RESID 167 (I): H 7.574 7.574 7.763 -0.189 RESID 168 (A): N 121.737 121.737 123.030 -1.293 RESID 168 (A): HA 3.775 3.775 3.990 -0.215 RESID 168 (A): CA 55.082 55.082 55.338 -0.256 RESID 168 (A): CB 16.505 16.505 18.242 -1.737 RESID 168 (A): H 7.935 7.935 7.531 0.404 RESID 169 (R): N 118.369 118.369 117.743 0.626 RESID 169 (R): HA 3.550 3.550 3.973 -0.423 RESID 169 (R): CA 59.581 59.581 58.963 0.618 RESID 169 (R): CB 29.380 29.380 29.384 -0.004 RESID 169 (R): H 7.936 7.936 8.328 -0.392 RESID 170 (W): N 121.173 121.173 121.491 -0.318 RESID 170 (W): HA 3.763 3.763 4.271 -0.508 RESID 170 (W): CA 62.080 62.080 60.377 1.703 RESID 170 (W): CB 29.423 29.423 29.021 0.402 RESID 170 (W): H 7.259 7.259 7.302 -0.043 RESID 171 (I): N 117.994 117.994 118.793 -0.799 RESID 171 (I): HA 2.864 2.864 2.850 0.014 RESID 171 (I): CA 65.347 65.347 64.740 0.607 RESID 171 (I): CB 37.781 37.781 37.467 0.314 RESID 171 (I): H 8.074 8.074 7.996 0.078 RESID 172 (A): N 123.588 123.588 120.904 2.684 RESID 172 (A): HA 3.506 3.506 3.953 -0.447 RESID 172 (A): CA 55.685 55.685 54.985 0.700 RESID 172 (A): CB 17.050 17.050 18.195 -1.145 RESID 172 (A): H 8.511 8.511 7.983 0.528 RESID 173 (Q): N 117.382 117.382 116.937 0.445 RESID 173 (Q): HA 3.854 3.854 4.014 -0.160 RESID 173 (Q): CA 57.904 57.904 57.547 0.357 RESID 173 (Q): CB 28.141 28.141 28.388 -0.247 RESID 173 (Q): H 7.898 7.898 7.731 0.167 RESID 174 (R): N 116.800 116.800 115.714 1.086 RESID 174 (R): HA 4.097 4.097 4.057 0.040 RESID 174 (R): CA 55.395 55.395 55.777 -0.382 RESID 174 (R): CB 29.652 29.652 30.079 -0.427 RESID 174 (R): H 6.984 6.984 7.363 -0.379 RESID 175 (G): N 104.194 104.194 105.222 -1.028 RESID 175 (G): CA 44.340 44.340 44.599 -0.259 RESID 175 (G): H 7.418 7.418 7.320 0.098 RESID 176 (G): N 107.629 107.629 107.794 -0.165 RESID 176 (G): CA 43.501 43.501 44.761 -1.260 RESID 176 (G): H 8.072 8.072 7.621 0.451 RESID 177 (W): N 117.887 117.887 120.940 -3.053 RESID 177 (W): HA 4.476 4.476 4.678 -0.202 RESID 177 (W): CA 61.083 61.083 60.046 1.037 RESID 177 (W): CB 30.927 30.927 29.365 1.562 RESID 177 (W): H 8.218 8.218 8.894 -0.676 RESID 178 (V): N 112.929 112.929 118.921 -5.992 RESID 178 (V): HA 3.688 3.688 3.936 -0.248 RESID 178 (V): CA 64.680 64.680 63.732 0.948 RESID 178 (V): CB 31.057 31.057 30.191 0.866 RESID 178 (V): H 8.284 8.284 7.822 0.462 RESID 179 (A): N 125.101 125.101 122.234 2.867 RESID 179 (A): HA 4.009 4.009 4.479 -0.470 RESID 179 (A): CA 54.344 54.344 52.815 1.529 RESID 179 (A): CB 18.555 18.555 18.804 -0.249 RESID 179 (A): H 7.670 7.670 7.993 -0.323 RESID 180 (A): N 119.081 119.081 122.400 -3.319 RESID 180 (A): HA 3.293 3.293 3.895 -0.602 RESID 180 (A): CA 52.783 52.783 53.978 -1.195 RESID 180 (A): CB 18.113 18.113 18.275 -0.162 RESID 180 (A): H 8.058 8.058 7.407 0.651 RESID 181 (L): N 114.169 114.169 115.046 -0.877 RESID 181 (L): HA 3.911 3.911 4.061 -0.150 RESID 181 (L): CA 56.128 56.128 56.833 -0.705 RESID 181 (L): CB 40.955 40.955 41.447 -0.492 RESID 181 (L): H 7.342 7.342 8.075 -0.733 RESID 182 (N): N 115.061 115.061 115.494 -0.433 RESID 182 (N): HA 4.743 4.743 4.668 0.075 RESID 182 (N): CA 52.508 52.508 52.743 -0.235 RESID 182 (N): CB 39.091 39.091 39.633 -0.542 RESID 182 (N): H 7.289 7.289 7.511 -0.222 RESID 183 (L): N 119.889 119.889 120.013 -0.124 RESID 183 (L): HA 4.125 4.125 4.169 -0.044 RESID 183 (L): CA 55.201 55.201 55.655 -0.454 RESID 183 (L): CB 42.174 42.174 42.062 0.112 RESID 183 (L): H 7.148 7.148 7.106 0.042 RESID 184 (G): N 107.883 107.883 108.813 -0.930 RESID 184 (G): CA 45.256 45.256 46.409 -1.153 RESID 184 (G): H 8.486 8.486 8.477 0.009 RESID 185 (N): N 118.093 118.093 123.514 -5.421 RESID 185 (N): HA 4.755 4.755 4.709 0.046 RESID 185 (N): CA 52.812 52.812 52.507 0.305 RESID 185 (N): CB 39.297 39.297 38.158 1.139 RESID 185 (N): H 8.074 8.074 8.300 -0.226 N HA C CA CB H RESID 20 (P): ----- -0.228 ----- 0.422 -0.372 ----- RESID 21 (S): 3.027 -0.413 ----- 0.937 -1.259 0.053 RESID 22 (A): 1.148 -0.051 ----- 0.005 -0.730 -0.062 RESID 23 (S): -0.233 -0.334 ----- 0.672 -0.912 -0.251 RESID 24 (E): 0.854 -0.329 ----- -0.615 0.374 -0.319 RESID 25 (E): 1.275 -0.159 ----- 0.503 0.124 -0.257 RESID 26 (Q): 2.132 -0.298 ----- -0.073 0.198 0.019 RESID 27 (V): -3.212 0.124 ----- 0.092 0.597 -0.118 RESID 28 (A): 0.743 0.058 ----- 0.607 0.309 0.197 RESID 29 (Q): -0.582 -0.024 ----- 0.107 -0.229 0.004 RESID 30 (D): 3.076 0.165 ----- 0.023 1.695 0.524 RESID 31 (T): -1.803 0.234 ----- -0.047 -0.249 -0.114 RESID 32 (E): 0.309 -0.207 ----- 1.355 0.309 -0.417 RESID 33 (E): -2.298 -0.130 ----- 0.030 0.352 -0.422 RESID 34 (V): 0.582 -0.587 ----- 0.585 0.981 -0.366 RESID 35 (F): -3.689 0.134 ----- -0.743 0.102 0.383 RESID 36 (R): -2.563 -0.308 ----- 0.160 -0.375 -0.007 RESID 37 (S): -3.571 -0.096 ----- -0.426 0.225 -0.264 RESID 38 (Y): -1.563 -0.488 ----- 0.193 0.580 0.473 RESID 39 (V): -1.061 0.014 ----- 1.023 0.630 0.362 RESID 40 (F): -2.230 -0.041 ----- 0.183 0.537 -0.126 RESID 41 (Y): -1.620 0.026 ----- 2.664 -0.530 0.337 RESID 42 (R): 1.301 -0.228 ----- -1.388 -2.836 0.655 RESID 43 (H): 0.211 -0.124 ----- 0.900 -2.083 0.360 RESID 44 (Q): -0.820 -0.136 ----- -0.283 0.921 0.008 RESID 45 (Q): 0.559 -0.197 ----- -0.456 -0.637 0.284 RESID 46 (E): -0.844 0.059 ----- -0.483 0.444 0.269 RESID 47 (Q): 1.666 -0.368 ----- 0.347 0.634 0.240 RESID 48 (E): 0.191 -0.069 ----- -0.875 -0.750 -0.032 RESID 49 (A): 0.168 0.008 ----- -0.453 -0.243 -0.294 RESID 50 (E): 3.208 -0.376 ----- 1.859 -2.220 0.091 RESID 51 (G): 2.344 ----- ----- 0.693 ----- -0.465 RESID 52 (V): 1.730 -0.426 ----- 1.694 -1.264 0.224 RESID 53 (A): 2.633 0.002 ----- -0.836 1.224 -0.639 RESID 54 (A): 1.678 -0.806 ----- -0.046 -1.239 -0.166 RESID 55 (P): ----- -0.305 ----- 0.615 -0.537 ----- RESID 56 (A): 1.950 -0.042 ----- ----- -0.339 0.113 RESID 57 (D): -0.606 -0.017 ----- -1.670 0.268 -0.605 RESID 58 (P): ----- -0.305 ----- 0.903 0.997 ----- RESID 59 (E): ----- 0.199 ----- -1.225 -1.474 ----- RESID 60 (M): ----- -0.373 ----- -0.995 -0.326 -1.519 RESID 61 (V): -4.557 0.133 ----- 0.370 0.699 -1.352 RESID 62 (T): 0.392 0.396 ----- -1.494 0.544 -0.699 RESID 63 (L): 2.557 -0.149 ----- -0.662 -0.426 -1.028 RESID 64 (P): ----- -0.042 ----- 0.022 0.426 ----- RESID 65 (L): -1.517 -0.077 ----- -0.070 -0.030 0.038 RESID 66 (Q): -2.853 -0.573 ----- 0.124 -0.786 -0.188 RESID 67 (P): ----- -0.346 ----- 0.704 0.270 ----- RESID 68 (S): -2.834 -0.309 ----- -0.473 0.070 -0.237 RESID 69 (S): 2.026 -0.395 ----- 0.077 -0.147 0.188 RESID 70 (T): 4.084 -0.257 ----- 0.592 -0.539 0.149 RESID 71 (M): -2.614 0.292 ----- -3.759 -0.381 0.114 RESID 72 (G): 5.965 ----- ----- 0.233 ----- -0.258 RESID 73 (Q): 1.089 -0.515 ----- 0.337 -0.592 0.134 RESID 74 (V): 0.762 -0.352 ----- 0.012 -0.285 -0.095 RESID 75 (G): -1.148 ----- ----- 0.944 ----- 0.081 RESID 76 (R): -1.354 -0.217 ----- -0.231 0.446 -0.311 RESID 77 (Q): -0.297 -0.132 ----- -0.177 -0.166 -0.024 RESID 78 (L): -3.796 0.109 ----- -0.535 -0.652 0.088 RESID 79 (A): 0.685 -0.157 ----- 0.136 -0.555 -0.462 RESID 80 (I): 0.325 0.091 ----- -0.835 -0.216 0.268 RESID 81 (I): ----- 0.064 ----- -0.286 -0.003 -0.010 RESID 82 (G): ----- ----- ----- 0.568 ----- -0.645 RESID 83 (D): -3.328 -0.078 ----- 0.181 0.805 -0.280 RESID 84 (D): -2.476 -0.213 ----- 0.037 0.312 0.576 RESID 85 (I): 1.088 -0.079 ----- -0.795 0.322 -0.290 RESID 86 (N): -1.306 0.009 ----- -0.273 -0.840 0.133 RESID 87 (R): 0.028 0.010 ----- 0.317 -0.107 0.364 RESID 88 (R): -2.227 -0.045 ----- -1.025 -0.170 -0.829 RESID 89 (Y): 1.701 -0.208 ----- 2.357 2.296 -0.681 RESID 90 (D): ----- 0.209 ----- 1.159 0.278 0.759 RESID 91 (S): -0.154 0.015 ----- -0.298 -1.357 0.700 RESID 92 (E): 3.147 -0.143 ----- 0.632 0.705 -0.671 RESID 93 (F): ----- -0.295 ----- 0.414 -1.412 -0.080 RESID 94 (Q): -0.462 -0.157 ----- 1.201 0.008 -0.373 RESID 95 (T): -0.699 -0.085 ----- 0.306 -0.439 0.216 RESID 96 (M): 3.025 0.188 ----- 2.086 1.008 0.488 RESID 97 (L): -2.617 -0.020 ----- 0.145 1.014 0.280 RESID 98 (Q): 0.656 -0.232 ----- 0.523 -0.843 -0.190 RESID 99 (H): -0.683 0.085 ----- -0.115 -1.394 -0.323 RESID 100 (L): 0.896 -0.153 ----- -0.127 0.036 0.397 RESID 101 (Q): -4.227 -0.110 ----- 0.014 1.086 -0.103 RESID 102 (P): ----- 0.434 ----- -0.750 -0.668 ----- RESID 103 (T): 5.945 -0.224 ----- -1.182 1.088 0.664 RESID 104 (A): -1.029 -0.847 ----- 0.719 -0.571 0.138 RESID 105 (E): -1.584 -0.097 ----- 0.329 -0.362 -0.591 RESID 106 (N): -1.293 0.562 ----- 0.749 1.060 -0.573 RESID 107 (A): -2.816 -0.199 ----- 1.268 -0.468 0.603 RESID 108 (Y): 1.858 -0.919 ----- 0.540 0.436 1.248 RESID 109 (E): 2.333 -0.105 ----- 0.279 0.312 0.787 RESID 110 (Y): -1.088 0.054 ----- -1.088 -1.873 0.711 RESID 111 (F): -1.914 -0.311 ----- 0.850 0.176 0.320 RESID 112 (T): 0.707 0.210 ----- 0.944 0.498 -0.294 RESID 113 (K): 1.960 -0.243 ----- 1.727 1.121 0.908 RESID 114 (I): 0.820 -0.481 ----- 2.192 1.212 0.289 RESID 115 (A): -1.655 -0.700 ----- -0.383 -1.272 0.203 RESID 116 (T): -2.382 -0.409 ----- 1.224 -0.465 0.079 RESID 117 (S): 0.805 -0.297 ----- 0.339 -0.379 -0.600 RESID 118 (L): -0.992 -0.345 ----- 0.435 -0.380 0.085 RESID 119 (F): -3.225 -0.108 ----- 0.942 0.862 -1.536 RESID 120 (E): 3.888 -0.200 ----- 0.863 -0.482 0.030 RESID 121 (S): -5.276 0.062 ----- -1.556 -1.033 -0.509 RESID 122 (G): 3.564 ----- ----- -0.756 ----- -0.418 RESID 123 (I): -2.205 -0.552 ----- 0.750 0.403 -0.221 RESID 124 (N): -4.223 -0.756 ----- -0.577 -2.492 -1.477 RESID 125 (W): -3.679 -0.096 ----- 0.137 0.797 -0.278 RESID 126 (G): 1.972 ----- ----- 1.064 ----- 0.192 RESID 127 (R): -2.451 -0.241 ----- 0.764 1.249 1.199 RESID 128 (V): 0.132 -0.239 ----- 1.137 -0.710 -0.299 RESID 129 (V): 3.335 -0.118 ----- 1.462 -0.259 0.372 RESID 130 (A): -0.250 -0.002 ----- -0.154 -0.999 0.881 RESID 131 (L): 0.007 -0.571 ----- -0.121 -1.627 -0.060 RESID 132 (L): 1.600 -0.373 ----- 0.723 -2.056 0.147 RESID 133 (G): -1.306 ----- ----- 0.688 ----- 0.286 RESID 134 (F): 2.001 0.266 ----- 1.389 0.645 0.228 RESID 135 (G): -2.680 ----- ----- 0.655 ----- 0.931 RESID 136 (Y): -1.871 -0.128 ----- 1.017 0.113 0.758 RESID 137 (R): -1.265 -0.022 ----- -0.678 -0.855 0.997 RESID 138 (L): 1.694 -0.211 ----- 0.423 0.013 0.745 RESID 139 (A): -0.799 0.427 ----- 0.635 -0.330 0.489 RESID 140 (L): 0.031 0.106 ----- 0.222 0.704 -0.004 RESID 141 (H): 0.482 -0.097 ----- 1.113 1.309 0.142 RESID 142 (V): -0.725 -0.373 ----- 2.828 -1.879 1.086 RESID 143 (Y): 0.540 0.111 ----- -0.289 0.271 -0.748 RESID 144 (Q): 1.034 -0.191 ----- -0.446 -0.292 0.517 RESID 145 (H): -1.970 -0.011 ----- -1.117 -2.846 -0.300 RESID 146 (G): -0.628 ----- ----- 0.997 ----- -0.270 RESID 147 (L): 2.117 -0.374 ----- 0.868 -2.613 0.312 RESID 148 (T): ----- -0.001 ----- -0.130 2.880 ----- RESID 149 (G): ----- ----- ----- 2.178 ----- 0.602 RESID 150 (F): -0.939 -0.100 ----- -0.733 3.162 1.099 RESID 151 (L): 2.810 -0.344 ----- -0.017 1.147 0.510 RESID 152 (G): 2.796 ----- ----- -0.715 ----- 0.044 RESID 153 (Q): 1.211 0.058 ----- 0.124 -1.019 -0.890 RESID 154 (V): -2.718 -1.069 ----- -0.299 0.590 -1.238 RESID 155 (T): 0.488 -0.099 ----- 0.941 0.218 -0.188 RESID 156 (R): -1.471 -0.267 ----- 0.534 -0.540 -0.697 RESID 157 (F): -0.770 -0.023 ----- -2.585 -2.248 0.289 RESID 158 (V): 1.110 -0.618 ----- 0.075 0.235 -0.877 RESID 159 (V): -1.054 -0.297 ----- 0.724 0.844 0.239 RESID 160 (D): -2.702 -0.178 ----- -0.183 0.791 0.600 RESID 161 (F): -0.443 -0.384 ----- 2.055 0.072 -0.127 RESID 162 (M): -4.674 -0.279 ----- -0.246 -0.926 0.487 RESID 163 (L): 6.263 -0.411 ----- 2.416 1.003 0.619 RESID 164 (H): -1.794 -0.265 ----- 0.958 -1.807 0.746 RESID 165 (H): -1.756 0.143 ----- -1.067 -3.086 0.297 RESID 166 (C): -7.424 0.274 ----- 1.246 -1.334 -0.570 RESID 167 (I): 0.193 -0.272 ----- -1.076 -1.014 -0.189 RESID 168 (A): -1.293 -0.215 ----- -0.256 -1.737 0.404 RESID 169 (R): 0.626 -0.423 ----- 0.618 -0.004 -0.392 RESID 170 (W): -0.318 -0.508 ----- 1.703 0.402 -0.043 RESID 171 (I): -0.799 0.014 ----- 0.607 0.314 0.078 RESID 172 (A): 2.684 -0.447 ----- 0.700 -1.145 0.528 RESID 173 (Q): 0.445 -0.160 ----- 0.357 -0.247 0.167 RESID 174 (R): 1.086 0.040 ----- -0.382 -0.427 -0.379 RESID 175 (G): -1.028 ----- ----- -0.259 ----- 0.098 RESID 176 (G): -0.165 ----- ----- -1.260 ----- 0.451 RESID 177 (W): -3.053 -0.202 ----- 1.037 1.562 -0.676 RESID 178 (V): -5.992 -0.248 ----- 0.948 0.866 0.462 RESID 179 (A): 2.867 -0.470 ----- 1.529 -0.249 -0.323 RESID 180 (A): -3.319 -0.602 ----- -1.195 -0.162 0.651 RESID 181 (L): -0.877 -0.150 ----- -0.705 -0.492 -0.733 RESID 182 (N): -0.433 0.075 ----- -0.235 -0.542 -0.222 RESID 183 (L): -0.124 -0.044 ----- -0.454 0.112 0.042 RESID 184 (G): -0.930 ----- ----- -1.153 ----- 0.009 RESID 185 (N): -5.421 0.046 ----- 0.305 1.139 -0.226 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 153 Average Difference: 0.282 +/- 2.332 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 181 Average Difference: 0.126 +/- 0.296 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: 166 Average Difference: -0.208 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 153 Average Difference: 0.148 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 159 Average Difference: -0.010 +/- 0.528 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.300 -0.466 RESID 19 (L): HA 4.523 4.523 4.672 -0.149 RESID 19 (L): CA 52.690 52.690 53.171 -0.481 RESID 19 (L): CB 41.808 41.808 41.228 0.580 RESID 19 (L): H 8.080 8.080 8.289 -0.209 RESID 20 (P): HA 4.353 4.353 4.606 -0.253 RESID 20 (P): CA 62.826 62.826 62.369 0.457 RESID 20 (P): CB 31.969 31.969 32.350 -0.381 RESID 21 (S): N 116.268 116.268 113.816 2.452 RESID 21 (S): HA 4.249 4.249 4.493 -0.244 RESID 21 (S): CA 58.338 58.338 57.531 0.807 RESID 21 (S): CB 63.856 63.856 64.257 -0.401 RESID 21 (S): H 8.246 8.246 8.211 0.035 RESID 22 (A): N 125.246 125.246 121.944 3.302 RESID 22 (A): HA 4.405 4.405 4.452 -0.047 RESID 22 (A): CA 52.086 52.086 51.795 0.290 RESID 22 (A): CB 19.582 19.582 20.176 -0.594 RESID 22 (A): H 8.192 8.192 8.295 -0.103 RESID 23 (S): N 114.236 114.236 113.725 0.511 RESID 23 (S): HA 4.469 4.469 4.951 -0.482 RESID 23 (S): CA 57.386 57.386 57.141 0.245 RESID 23 (S): CB 64.582 64.582 65.845 -1.263 RESID 23 (S): H 8.081 8.081 8.375 -0.294 RESID 24 (E): N 124.005 124.005 122.101 1.904 RESID 24 (E): HA 3.534 3.534 3.885 -0.351 RESID 24 (E): CA 59.772 59.772 59.910 -0.138 RESID 24 (E): CB 29.798 29.798 29.044 0.754 RESID 24 (E): H 8.702 8.702 8.991 -0.289 RESID 25 (E): N 118.390 118.390 119.013 -0.623 RESID 25 (E): HA 3.796 3.796 3.959 -0.163 RESID 25 (E): CA 59.939 59.939 59.254 0.685 RESID 25 (E): CB 29.217 29.217 28.399 0.818 RESID 25 (E): H 8.559 8.559 8.858 -0.299 RESID 26 (Q): N 120.776 120.776 119.831 0.945 RESID 26 (Q): HA 3.916 3.916 4.479 -0.563 RESID 26 (Q): CA 58.343 58.343 57.904 0.439 RESID 26 (Q): CB 28.119 28.119 28.244 -0.125 RESID 26 (Q): H 7.764 7.764 7.709 0.055 RESID 27 (V): N 118.723 118.723 121.768 -3.045 RESID 27 (V): HA 3.933 3.933 3.814 0.118 RESID 27 (V): CA 66.285 66.285 66.588 -0.303 RESID 27 (V): CB 31.596 31.596 31.513 0.083 RESID 27 (V): H 8.062 8.062 8.364 -0.302 RESID 28 (A): N 122.902 122.902 122.313 0.589 RESID 28 (A): HA 4.026 4.026 4.023 0.003 RESID 28 (A): CA 56.178 56.178 55.674 0.504 RESID 28 (A): CB 18.463 18.463 18.334 0.129 RESID 28 (A): H 8.412 8.412 8.263 0.149 RESID 29 (Q): N 117.996 117.996 117.397 0.599 RESID 29 (Q): HA 4.084 4.084 4.158 -0.074 RESID 29 (Q): CA 59.063 59.063 58.341 0.722 RESID 29 (Q): CB 28.452 28.452 28.205 0.247 RESID 29 (Q): H 7.900 7.900 7.751 0.149 RESID 30 (D): N 121.907 121.907 119.953 1.954 RESID 30 (D): HA 4.521 4.521 4.354 0.167 RESID 30 (D): CA 57.038 57.038 56.879 0.159 RESID 30 (D): CB 41.939 41.939 40.311 1.628 RESID 30 (D): H 8.888 8.888 8.318 0.570 RESID 31 (T): N 114.861 114.861 116.668 -1.807 RESID 31 (T): HA 3.493 3.493 3.562 -0.069 RESID 31 (T): CA 66.946 66.946 66.925 0.021 RESID 31 (T): CB 68.523 68.523 68.904 -0.381 RESID 31 (T): H 8.069 8.069 8.183 -0.114 RESID 32 (E): N 120.848 120.848 121.159 -0.311 RESID 32 (E): HA 3.597 3.597 3.883 -0.286 RESID 32 (E): CA 60.899 60.899 59.550 1.349 RESID 32 (E): CB 28.963 28.963 28.930 0.033 RESID 32 (E): H 7.578 7.578 8.041 -0.463 RESID 33 (E): N 117.741 117.741 119.683 -1.942 RESID 33 (E): HA 3.938 3.938 4.029 -0.091 RESID 33 (E): CA 58.768 58.768 58.806 -0.038 RESID 33 (E): CB 29.708 29.708 29.380 0.328 RESID 33 (E): H 7.446 7.446 7.921 -0.475 RESID 34 (V): N 120.239 120.239 119.460 0.779 RESID 34 (V): HA 3.108 3.108 3.601 -0.493 RESID 34 (V): CA 66.979 66.979 65.563 1.416 RESID 34 (V): CB 31.884 31.884 30.569 1.315 RESID 34 (V): H 7.792 7.792 7.757 0.035 RESID 35 (F): N 117.559 117.559 121.289 -3.730 RESID 35 (F): HA 4.209 4.209 4.041 0.168 RESID 35 (F): CA 61.592 61.592 62.122 -0.530 RESID 35 (F): CB 39.066 39.066 39.011 0.055 RESID 35 (F): H 8.895 8.895 8.448 0.447 RESID 36 (R): N 116.705 116.705 118.418 -1.713 RESID 36 (R): HA 3.555 3.555 3.643 -0.088 RESID 36 (R): CA 59.906 59.906 59.805 0.101 RESID 36 (R): CB 29.654 29.654 29.826 -0.172 RESID 36 (R): H 8.182 8.182 8.193 -0.011 RESID 37 (S): N 112.628 112.628 115.615 -2.987 RESID 37 (S): HA 4.122 4.122 4.194 -0.071 RESID 37 (S): CA 61.258 61.258 62.019 -0.761 RESID 37 (S): CB 63.089 63.089 62.872 0.217 RESID 37 (S): H 7.845 7.845 8.092 -0.247 RESID 38 (Y): N 122.458 122.458 123.902 -1.444 RESID 38 (Y): HA 3.927 3.927 3.992 -0.065 RESID 38 (Y): CA 62.006 62.006 61.836 0.170 RESID 38 (Y): CB 38.892 38.892 38.359 0.533 RESID 38 (Y): H 8.793 8.793 8.140 0.653 RESID 39 (V): N 115.951 115.951 117.146 -1.195 RESID 39 (V): HA 3.209 3.209 3.444 -0.235 RESID 39 (V): CA 65.982 65.982 65.373 0.609 RESID 39 (V): CB 30.884 30.884 30.387 0.497 RESID 39 (V): H 8.348 8.348 7.983 0.365 RESID 40 (F): N 119.608 119.608 121.834 -2.226 RESID 40 (F): HA 3.915 3.915 4.122 -0.207 RESID 40 (F): CA 61.651 61.651 61.321 0.330 RESID 40 (F): CB 39.411 39.411 39.290 0.121 RESID 40 (F): H 7.596 7.596 7.885 -0.289 RESID 41 (Y): N 117.686 117.686 119.144 -1.458 RESID 41 (Y): HA 3.818 3.818 3.852 -0.034 RESID 41 (Y): CA 63.446 63.446 60.080 3.366 RESID 41 (Y): CB 37.528 37.528 37.903 -0.375 RESID 41 (Y): H 8.578 8.578 8.176 0.402 RESID 42 (R): N 121.382 121.382 119.110 2.272 RESID 42 (R): HA 3.581 3.581 3.844 -0.263 RESID 42 (R): CA 57.999 57.999 59.328 -1.329 RESID 42 (R): CB 26.992 26.992 30.121 -3.129 RESID 42 (R): H 8.784 8.784 7.996 0.788 RESID 43 (H): N 118.684 118.684 119.259 -0.575 RESID 43 (H): HA 4.291 4.291 4.525 -0.234 RESID 43 (H): CA 60.041 60.041 59.764 0.277 RESID 43 (H): CB 27.938 27.938 29.975 -2.037 RESID 43 (H): H 8.268 8.268 8.272 -0.004 RESID 44 (Q): N 117.841 117.841 118.755 -0.914 RESID 44 (Q): HA 3.638 3.638 3.862 -0.224 RESID 44 (Q): CA 58.681 58.681 58.682 -0.001 RESID 44 (Q): CB 28.977 28.977 28.025 0.952 RESID 44 (Q): H 7.722 7.722 7.967 -0.245 RESID 45 (Q): N 117.756 117.756 116.326 1.430 RESID 45 (Q): HA 3.932 3.932 3.969 -0.037 RESID 45 (Q): CA 57.923 57.923 58.388 -0.465 RESID 45 (Q): CB 28.039 28.039 28.469 -0.430 RESID 45 (Q): H 7.808 7.808 7.396 0.412 RESID 46 (E): N 119.876 119.876 119.154 0.722 RESID 46 (E): HA 3.951 3.951 4.042 -0.091 RESID 46 (E): CA 58.956 58.956 59.097 -0.141 RESID 46 (E): CB 29.166 29.166 28.918 0.248 RESID 46 (E): H 7.781 7.781 8.228 -0.447 RESID 47 (Q): N 118.282 118.282 117.791 0.491 RESID 47 (Q): HA 3.800 3.800 4.220 -0.420 RESID 47 (Q): CA 57.892 57.892 58.064 -0.172 RESID 47 (Q): CB 28.662 28.662 28.107 0.555 RESID 47 (Q): H 7.775 7.775 7.604 0.171 RESID 48 (E): N 118.519 118.519 115.824 2.695 RESID 48 (E): HA 4.009 4.009 4.124 -0.115 RESID 48 (E): CA 57.586 57.586 57.852 -0.266 RESID 48 (E): CB 28.922 28.922 29.548 -0.626 RESID 48 (E): H 7.721 7.721 7.651 0.070 RESID 49 (A): N 121.657 121.657 122.327 -0.670 RESID 49 (A): HA 4.140 4.140 4.264 -0.124 RESID 49 (A): CA 53.389 53.389 53.341 0.048 RESID 49 (A): CB 19.111 19.111 20.015 -0.904 RESID 49 (A): H 7.675 7.675 7.967 -0.292 RESID 50 (E): N 116.803 116.803 115.090 1.713 RESID 50 (E): HA 4.182 4.182 4.545 -0.363 RESID 50 (E): CA 56.420 56.420 55.028 1.393 RESID 50 (E): CB 29.798 29.798 32.713 -2.915 RESID 50 (E): H 8.106 8.106 7.843 0.263 RESID 51 (G): N 109.812 109.812 107.549 2.263 RESID 51 (G): CA 45.739 45.739 45.085 0.654 RESID 51 (G): H 8.060 8.060 8.577 -0.517 RESID 52 (V): N 118.668 118.668 115.847 2.821 RESID 52 (V): HA 4.001 4.001 4.355 -0.354 RESID 52 (V): CA 62.175 62.175 60.286 1.889 RESID 52 (V): CB 32.294 32.294 33.241 -0.947 RESID 52 (V): H 7.718 7.718 7.313 0.405 RESID 53 (A): N 125.624 125.624 127.834 -2.210 RESID 53 (A): HA 4.220 4.220 4.096 0.124 RESID 53 (A): CA 51.869 51.869 52.521 -0.652 RESID 53 (A): CB 19.065 19.065 17.474 1.591 RESID 53 (A): H 8.073 8.073 8.641 -0.568 RESID 54 (A): N 123.638 123.638 122.453 1.185 RESID 54 (A): HA 4.472 4.472 4.714 -0.242 RESID 54 (A): CA 49.869 49.869 50.287 -0.418 RESID 54 (A): CB 18.488 18.488 19.367 -0.879 RESID 54 (A): H 7.718 7.718 8.136 -0.418 RESID 55 (P): HA 4.292 4.292 4.659 -0.367 RESID 55 (P): CA 62.966 62.966 62.687 0.279 RESID 55 (P): CB 31.754 31.754 32.447 -0.692 RESID 56 (A): N 124.218 124.218 121.855 2.363 RESID 56 (A): HA 4.220 4.220 3.874 0.346 RESID 56 (A): CB 19.119 19.119 18.293 0.826 RESID 56 (A): H 8.259 8.259 8.533 -0.274 RESID 57 (D): N 120.884 120.884 121.484 -0.600 RESID 57 (D): HA 4.572 4.572 4.611 -0.039 RESID 57 (D): CA 52.742 52.742 53.928 -1.186 RESID 57 (D): CB 41.642 41.642 41.679 -0.037 RESID 57 (D): H 7.829 7.829 8.195 -0.366 RESID 58 (P): HA 4.052 4.052 4.386 -0.334 RESID 58 (P): CA 64.128 64.128 63.571 0.557 RESID 58 (P): CB 31.989 31.989 30.730 1.259 RESID 59 (E): HA 4.549 4.549 4.584 -0.035 RESID 59 (E): CA 54.266 54.266 55.258 -0.992 RESID 59 (E): CB 29.285 29.285 31.549 -2.264 RESID 60 (M): HA 3.846 3.846 4.363 -0.517 RESID 60 (M): CA 57.219 57.219 57.523 -0.304 RESID 60 (M): CB 31.894 31.894 32.485 -0.591 RESID 60 (M): H 7.070 7.070 8.719 -1.649 RESID 61 (V): N 113.014 113.014 118.628 -5.614 RESID 61 (V): HA 4.051 4.051 3.814 0.237 RESID 61 (V): CA 62.799 62.799 63.611 -0.812 RESID 61 (V): CB 31.993 31.993 31.576 0.417 RESID 61 (V): H 6.833 6.833 7.798 -0.965 RESID 62 (T): N 110.188 110.188 111.020 -0.832 RESID 62 (T): HA 4.230 4.230 3.895 0.335 RESID 62 (T): CA 60.947 60.947 63.182 -2.235 RESID 62 (T): CB 69.192 69.192 68.478 0.715 RESID 62 (T): H 7.101 7.101 7.669 -0.568 RESID 63 (L): N 125.158 125.158 123.310 1.848 RESID 63 (L): HA 4.205 4.205 4.536 -0.331 RESID 63 (L): CA 52.688 52.688 51.726 0.962 RESID 63 (L): CB 42.252 42.252 41.906 0.346 RESID 63 (L): H 7.079 7.079 8.204 -1.125 RESID 64 (P): HA 4.282 4.282 4.477 -0.195 RESID 64 (P): CA 62.613 62.613 62.526 0.087 RESID 64 (P): CB 30.705 30.705 30.163 0.542 RESID 65 (L): N 122.384 122.384 119.085 3.299 RESID 65 (L): HA 4.234 4.234 4.980 -0.746 RESID 65 (L): CA 54.499 54.499 52.174 2.325 RESID 65 (L): CB 43.438 43.438 42.971 0.466 RESID 65 (L): H 7.653 7.653 7.676 -0.023 RESID 66 (Q): N 121.802 121.802 119.447 2.355 RESID 66 (Q): HA 4.209 4.209 4.766 -0.557 RESID 66 (Q): CA 52.783 52.783 52.647 0.137 RESID 66 (Q): CB 28.136 28.136 29.240 -1.104 RESID 66 (Q): H 8.634 8.634 8.772 -0.138 RESID 67 (P): HA 4.139 4.139 4.475 -0.336 RESID 67 (P): CA 64.488 64.488 64.052 0.436 RESID 67 (P): CB 32.003 32.003 31.989 0.014 RESID 68 (S): N 111.024 111.024 113.497 -2.473 RESID 68 (S): HA 4.313 4.313 4.582 -0.269 RESID 68 (S): CA 57.991 57.991 58.016 -0.025 RESID 68 (S): CB 63.252 63.252 63.498 -0.246 RESID 68 (S): H 8.119 8.119 7.977 0.142 RESID 69 (S): N 117.598 117.598 115.404 2.194 RESID 69 (S): HA 4.440 4.440 4.706 -0.266 RESID 69 (S): CA 57.518 57.518 57.205 0.313 RESID 69 (S): CB 64.587 64.587 65.266 -0.679 RESID 69 (S): H 7.723 7.723 7.501 0.222 RESID 70 (T): N 121.887 121.887 119.827 2.060 RESID 70 (T): HA 3.873 3.873 4.115 -0.242 RESID 70 (T): CA 66.723 66.723 66.241 0.482 RESID 70 (T): CB 68.385 68.385 68.706 -0.321 RESID 70 (T): H 8.827 8.827 8.724 0.103 RESID 71 (M): N 117.344 117.344 119.407 -2.063 RESID 71 (M): HA 4.469 4.469 4.067 0.402 RESID 71 (M): CA 56.260 56.260 59.375 -3.115 RESID 71 (M): CB 31.696 31.696 31.756 -0.060 RESID 71 (M): H 8.454 8.454 8.358 0.096 RESID 72 (G): N 108.884 108.884 105.554 3.330 RESID 72 (G): CA 46.884 46.884 46.768 0.116 RESID 72 (G): H 7.979 7.979 7.771 0.208 RESID 73 (Q): N 121.522 121.522 121.253 0.269 RESID 73 (Q): HA 3.857 3.857 4.077 -0.220 RESID 73 (Q): CA 58.220 58.220 58.515 -0.295 RESID 73 (Q): CB 28.309 28.309 28.215 0.094 RESID 73 (Q): H 7.859 7.859 7.539 0.320 RESID 74 (V): N 121.291 121.291 121.205 0.086 RESID 74 (V): HA 3.359 3.359 3.612 -0.253 RESID 74 (V): CA 67.150 67.150 67.170 -0.020 RESID 74 (V): CB 31.249 31.249 31.199 0.050 RESID 74 (V): H 8.155 8.155 8.261 -0.106 RESID 75 (G): N 105.037 105.037 106.218 -1.181 RESID 75 (G): CA 48.385 48.385 47.156 1.229 RESID 75 (G): H 8.154 8.154 7.786 0.368 RESID 76 (R): N 119.292 119.292 121.516 -2.224 RESID 76 (R): HA 3.320 3.320 4.089 -0.769 RESID 76 (R): CA 59.540 59.540 59.592 -0.052 RESID 76 (R): CB 30.130 30.130 30.359 -0.229 RESID 76 (R): H 7.512 7.512 7.291 0.221 RESID 77 (Q): N 118.008 118.008 118.944 -0.936 RESID 77 (Q): HA 3.951 3.951 4.112 -0.161 RESID 77 (Q): CA 58.337 58.337 58.673 -0.336 RESID 77 (Q): CB 27.512 27.512 28.166 -0.654 RESID 77 (Q): H 7.852 7.852 7.688 0.164 RESID 78 (L): N 116.018 116.018 119.719 -3.701 RESID 78 (L): HA 4.078 4.078 3.933 0.145 RESID 78 (L): CA 57.391 57.391 58.226 -0.835 RESID 78 (L): CB 40.999 40.999 41.678 -0.679 RESID 78 (L): H 8.412 8.412 8.403 0.009 RESID 79 (A): N 120.914 120.914 119.467 1.447 RESID 79 (A): HA 3.896 3.896 4.162 -0.266 RESID 79 (A): CA 54.789 54.789 54.904 -0.115 RESID 79 (A): CB 17.880 17.880 18.380 -0.499 RESID 79 (A): H 7.789 7.789 8.124 -0.335 RESID 80 (I): N 117.984 117.984 117.222 0.762 RESID 80 (I): HA 3.895 3.895 4.037 -0.142 RESID 80 (I): CA 63.576 63.576 64.326 -0.750 RESID 80 (I): CB 38.607 38.607 38.630 -0.024 RESID 80 (I): H 7.690 7.690 7.496 0.194 RESID 81 (I): HA 3.984 3.984 4.015 -0.031 RESID 81 (I): CA 63.608 63.608 63.649 -0.041 RESID 81 (I): CB 37.587 37.587 37.486 0.101 RESID 81 (I): H 7.910 7.910 8.258 -0.348 RESID 82 (G): CA 45.566 45.566 44.619 0.947 RESID 82 (G): H 7.765 7.765 8.165 -0.400 RESID 83 (D): N 119.914 119.914 123.488 -3.574 RESID 83 (D): HA 4.332 4.332 4.437 -0.105 RESID 83 (D): CA 58.161 58.161 58.542 -0.381 RESID 83 (D): CB 41.771 41.771 41.251 0.520 RESID 83 (D): H 7.400 7.400 7.828 -0.428 RESID 84 (D): N 116.566 116.566 119.225 -2.659 RESID 84 (D): HA 4.200 4.200 4.409 -0.209 RESID 84 (D): CA 57.270 57.270 57.573 -0.303 RESID 84 (D): CB 40.593 40.593 40.406 0.187 RESID 84 (D): H 8.523 8.523 8.420 0.103 RESID 85 (I): N 120.454 120.454 118.915 1.539 RESID 85 (I): HA 3.753 3.753 3.865 -0.112 RESID 85 (I): CA 63.782 63.782 64.799 -1.016 RESID 85 (I): CB 37.546 37.546 37.420 0.126 RESID 85 (I): H 7.707 7.707 7.916 -0.209 RESID 86 (N): N 118.583 118.583 118.819 -0.236 RESID 86 (N): HA 4.472 4.472 4.463 0.009 RESID 86 (N): CA 56.087 56.087 56.500 -0.413 RESID 86 (N): CB 37.614 37.614 38.781 -1.167 RESID 86 (N): H 8.440 8.440 8.352 0.088 RESID 87 (R): N 117.819 117.819 117.951 -0.132 RESID 87 (R): HA 4.043 4.043 4.113 -0.070 RESID 87 (R): CA 59.035 59.035 58.307 0.728 RESID 87 (R): CB 29.845 29.845 29.533 0.312 RESID 87 (R): H 8.214 8.214 8.037 0.177 RESID 88 (R): N 117.971 117.971 119.911 -1.940 RESID 88 (R): HA 3.965 3.965 3.932 0.033 RESID 88 (R): CA 58.161 58.161 59.341 -1.180 RESID 88 (R): CB 30.376 30.376 30.502 -0.126 RESID 88 (R): H 7.438 7.438 7.965 -0.527 RESID 89 (Y): N 114.591 114.591 113.502 1.089 RESID 89 (Y): HA 4.753 4.753 4.679 0.074 RESID 89 (Y): CA 59.481 59.481 57.117 2.364 RESID 89 (Y): CB 39.610 39.610 37.334 2.276 RESID 89 (Y): H 7.635 7.635 8.102 -0.467 RESID 90 (D): HA 4.820 4.820 4.629 0.191 RESID 90 (D): CA 58.200 58.200 57.249 0.951 RESID 90 (D): CB 41.407 41.407 41.424 -0.017 RESID 90 (D): H 8.282 8.282 7.567 0.715 RESID 91 (S): N 115.266 115.266 116.261 -0.995 RESID 91 (S): HA 4.170 4.170 4.196 -0.026 RESID 91 (S): CA 61.780 61.780 62.051 -0.271 RESID 91 (S): CB 61.891 61.891 63.235 -1.344 RESID 91 (S): H 8.717 8.717 8.184 0.533 RESID 92 (E): N 122.093 122.093 121.050 1.043 RESID 92 (E): HA 4.056 4.056 4.086 -0.030 RESID 92 (E): CA 58.928 58.928 59.279 -0.351 RESID 92 (E): CB 29.796 29.796 29.491 0.305 RESID 92 (E): H 8.025 8.025 8.832 -0.807 RESID 93 (F): HA 4.171 4.171 4.501 -0.330 RESID 93 (F): CA 60.704 60.704 58.718 1.986 RESID 93 (F): CB 38.780 38.780 39.753 -0.973 RESID 93 (F): H 7.801 7.801 7.478 0.323 RESID 94 (Q): N 118.578 118.578 120.207 -1.629 RESID 94 (Q): HA 3.847 3.847 3.790 0.057 RESID 94 (Q): CA 59.981 59.981 59.386 0.595 RESID 94 (Q): CB 28.415 28.415 28.870 -0.455 RESID 94 (Q): H 8.609 8.609 8.509 0.100 RESID 95 (T): N 116.128 116.128 116.332 -0.204 RESID 95 (T): HA 3.811 3.811 3.984 -0.173 RESID 95 (T): CA 66.391 66.391 66.632 -0.241 RESID 95 (T): CB 68.361 68.361 68.697 -0.336 RESID 95 (T): H 7.826 7.826 8.508 -0.682 RESID 96 (M): N 120.474 120.474 117.721 2.753 RESID 96 (M): HA 3.933 3.933 3.360 0.573 RESID 96 (M): CA 59.949 59.949 57.610 2.339 RESID 96 (M): CB 33.087 33.087 31.944 1.143 RESID 96 (M): H 7.728 7.728 7.403 0.325 RESID 97 (L): N 118.904 118.904 121.718 -2.814 RESID 97 (L): HA 3.604 3.604 3.588 0.016 RESID 97 (L): CA 57.771 57.771 57.898 -0.127 RESID 97 (L): CB 40.836 40.836 41.036 -0.200 RESID 97 (L): H 8.112 8.112 7.506 0.606 RESID 98 (Q): N 116.798 116.798 116.903 -0.105 RESID 98 (Q): HA 4.003 4.003 4.059 -0.056 RESID 98 (Q): CA 58.337 58.337 58.463 -0.126 RESID 98 (Q): CB 27.659 27.659 28.743 -1.084 RESID 98 (Q): H 7.754 7.754 7.960 -0.206 RESID 99 (H): N 115.943 115.943 117.038 -1.095 RESID 99 (H): HA 4.442 4.442 4.281 0.161 RESID 99 (H): CA 57.025 57.025 57.097 -0.072 RESID 99 (H): CB 28.848 28.848 30.118 -1.270 RESID 99 (H): H 7.504 7.504 7.766 -0.262 RESID 100 (L): N 121.347 121.347 119.473 1.874 RESID 100 (L): HA 3.803 3.803 3.994 -0.191 RESID 100 (L): CA 56.801 56.801 56.657 0.144 RESID 100 (L): CB 42.563 42.563 42.811 -0.248 RESID 100 (L): H 8.013 8.013 7.550 0.463 RESID 101 (Q): N 110.029 110.029 114.207 -4.178 RESID 101 (Q): HA 4.003 4.003 4.046 -0.043 RESID 101 (Q): CA 55.685 55.685 55.326 0.359 RESID 101 (Q): CB 27.301 27.301 26.315 0.986 RESID 101 (Q): H 7.763 7.763 7.818 -0.055 RESID 102 (P): HA 4.926 4.926 4.155 0.771 RESID 102 (P): CA 62.372 62.372 62.909 -0.537 RESID 102 (P): CB 31.963 31.963 32.196 -0.233 RESID 103 (T): N 114.119 114.119 108.048 6.071 RESID 103 (T): HA 4.420 4.420 4.596 -0.176 RESID 103 (T): CA 58.716 58.716 59.491 -0.775 RESID 103 (T): CB 72.929 72.929 72.007 0.922 RESID 103 (T): H 9.386 9.386 8.122 1.264 RESID 104 (A): N 120.374 120.374 122.203 -1.829 RESID 104 (A): HA 3.737 3.737 4.645 -0.908 RESID 104 (A): CA 54.782 54.782 54.450 0.332 RESID 104 (A): CB 18.050 18.050 18.671 -0.621 RESID 104 (A): H 8.723 8.723 8.560 0.163 RESID 105 (E): N 113.834 113.834 115.824 -1.990 RESID 105 (E): HA 4.122 4.122 4.322 -0.200 RESID 105 (E): CA 58.707 58.707 58.666 0.041 RESID 105 (E): CB 29.445 29.445 29.391 0.054 RESID 105 (E): H 7.969 7.969 8.516 -0.547 RESID 106 (N): N 114.135 114.135 117.077 -2.942 RESID 106 (N): HA 4.781 4.781 4.362 0.419 RESID 106 (N): CA 52.222 52.222 52.416 -0.195 RESID 106 (N): CB 38.983 38.983 39.013 -0.030 RESID 106 (N): H 7.151 7.151 7.757 -0.606 RESID 107 (A): N 121.280 121.280 122.947 -1.667 RESID 107 (A): HA 3.858 3.858 4.245 -0.387 RESID 107 (A): CA 56.988 56.988 55.762 1.226 RESID 107 (A): CB 18.278 18.278 18.926 -0.648 RESID 107 (A): H 7.940 7.940 8.011 -0.071 RESID 108 (Y): N 117.339 117.339 115.732 1.607 RESID 108 (Y): HA 3.048 3.048 3.784 -0.736 RESID 108 (Y): CA 60.578 60.578 59.950 0.628 RESID 108 (Y): CB 36.804 36.804 36.421 0.383 RESID 108 (Y): H 8.783 8.783 7.707 1.076 RESID 109 (E): N 123.316 123.316 119.824 3.492 RESID 109 (E): HA 3.681 3.681 3.773 -0.092 RESID 109 (E): CA 59.152 59.152 58.366 0.786 RESID 109 (E): CB 28.782 28.782 28.886 -0.103 RESID 109 (E): H 8.084 8.084 7.247 0.837 RESID 110 (Y): N 117.254 117.254 117.967 -0.713 RESID 110 (Y): HA 4.339 4.339 4.266 0.073 RESID 110 (Y): CA 58.527 58.527 60.038 -1.511 RESID 110 (Y): CB 36.323 36.323 38.421 -2.098 RESID 110 (Y): H 8.282 8.282 7.717 0.565 RESID 111 (F): N 119.028 119.028 120.803 -1.775 RESID 111 (F): HA 3.889 3.889 4.170 -0.281 RESID 111 (F): CA 62.350 62.350 61.556 0.794 RESID 111 (F): CB 39.369 39.369 39.165 0.204 RESID 111 (F): H 9.197 9.197 9.052 0.145 RESID 112 (T): N 113.669 113.669 112.393 1.276 RESID 112 (T): HA 3.411 3.411 3.254 0.157 RESID 112 (T): CA 67.185 67.185 66.309 0.876 RESID 112 (T): CB 68.294 68.294 67.875 0.419 RESID 112 (T): H 8.315 8.315 8.355 -0.040 RESID 113 (K): N 124.090 124.090 121.931 2.159 RESID 113 (K): HA 3.854 3.854 4.105 -0.251 RESID 113 (K): CA 60.416 60.416 58.840 1.576 RESID 113 (K): CB 33.219 33.219 31.999 1.220 RESID 113 (K): H 8.335 8.335 7.216 1.119 RESID 114 (I): N 120.457 120.457 119.478 0.979 RESID 114 (I): HA 3.145 3.145 3.646 -0.501 RESID 114 (I): CA 65.550 65.550 63.220 2.330 RESID 114 (I): CB 37.402 37.402 36.167 1.235 RESID 114 (I): H 8.042 8.042 7.800 0.242 RESID 115 (A): N 121.066 121.066 121.966 -0.900 RESID 115 (A): HA 3.219 3.219 3.949 -0.730 RESID 115 (A): CA 54.940 54.940 55.505 -0.565 RESID 115 (A): CB 16.345 16.345 17.641 -1.296 RESID 115 (A): H 8.208 8.208 7.986 0.222 RESID 116 (T): N 112.803 112.803 114.901 -2.098 RESID 116 (T): HA 3.808 3.808 4.300 -0.492 RESID 116 (T): CA 67.557 67.557 66.119 1.438 RESID 116 (T): CB 68.431 68.431 68.521 -0.090 RESID 116 (T): H 7.893 7.893 7.982 -0.089 RESID 117 (S): N 115.935 115.935 115.343 0.592 RESID 117 (S): HA 4.070 4.070 4.359 -0.289 RESID 117 (S): CA 61.879 61.879 61.173 0.706 RESID 117 (S): CB 62.907 62.907 63.340 -0.433 RESID 117 (S): H 7.139 7.139 7.878 -0.739 RESID 118 (L): N 123.462 123.462 121.819 1.643 RESID 118 (L): HA 3.596 3.596 3.942 -0.346 RESID 118 (L): CA 58.014 58.014 57.378 0.636 RESID 118 (L): CB 41.687 41.687 42.042 -0.355 RESID 118 (L): H 7.844 7.844 7.615 0.229 RESID 119 (F): N 110.270 110.270 114.951 -4.681 RESID 119 (F): HA 4.721 4.721 4.587 0.134 RESID 119 (F): CA 58.698 58.698 59.188 -0.490 RESID 119 (F): CB 38.838 38.838 38.409 0.429 RESID 119 (F): H 6.878 6.878 8.338 -1.460 RESID 120 (E): N 123.135 123.135 118.577 4.558 RESID 120 (E): HA 4.016 4.016 4.107 -0.091 RESID 120 (E): CA 59.532 59.532 58.978 0.554 RESID 120 (E): CB 29.337 29.337 29.141 0.196 RESID 120 (E): H 7.551 7.551 8.024 -0.473 RESID 121 (S): N 107.983 107.983 113.903 -5.920 RESID 121 (S): HA 4.522 4.522 4.420 0.102 RESID 121 (S): CA 57.342 57.342 59.597 -2.255 RESID 121 (S): CB 63.353 63.353 64.488 -1.135 RESID 121 (S): H 7.712 7.712 7.697 0.015 RESID 122 (G): N 110.748 110.748 106.861 3.887 RESID 122 (G): CA 44.419 44.419 44.985 -0.566 RESID 122 (G): H 7.317 7.317 7.753 -0.436 RESID 123 (I): N 117.061 117.061 119.294 -2.233 RESID 123 (I): HA 3.724 3.724 4.273 -0.549 RESID 123 (I): CA 61.383 61.383 60.309 1.074 RESID 123 (I): CB 40.588 40.588 38.970 1.618 RESID 123 (I): H 7.963 7.963 8.310 -0.347 RESID 124 (N): N 117.915 117.915 123.170 -5.255 RESID 124 (N): HA 4.204 4.204 4.867 -0.663 RESID 124 (N): CA 51.886 51.886 52.248 -0.362 RESID 124 (N): CB 39.033 39.033 40.948 -1.915 RESID 124 (N): H 6.434 6.434 7.935 -1.501 RESID 125 (W): N 119.673 119.673 123.325 -3.652 RESID 125 (W): HA 4.470 4.470 4.506 -0.036 RESID 125 (W): CA 61.257 61.257 60.903 0.354 RESID 125 (W): CB 30.287 30.287 29.598 0.689 RESID 125 (W): H 8.824 8.824 9.034 -0.210 RESID 126 (G): N 107.516 107.516 105.799 1.717 RESID 126 (G): CA 48.294 48.294 47.240 1.054 RESID 126 (G): H 9.118 9.118 8.733 0.385 RESID 127 (R): N 119.610 119.610 121.969 -2.359 RESID 127 (R): HA 3.742 3.742 3.956 -0.214 RESID 127 (R): CA 59.551 59.551 59.098 0.453 RESID 127 (R): CB 31.163 31.163 29.820 1.343 RESID 127 (R): H 8.616 8.616 7.348 1.268 RESID 128 (V): N 120.289 120.289 119.411 0.878 RESID 128 (V): HA 3.662 3.662 3.960 -0.298 RESID 128 (V): CA 68.387 68.387 66.660 1.727 RESID 128 (V): CB 31.127 31.127 31.354 -0.227 RESID 128 (V): H 7.762 7.762 7.984 -0.222 RESID 129 (V): N 119.577 119.577 119.756 -0.179 RESID 129 (V): HA 3.449 3.449 3.620 -0.171 RESID 129 (V): CA 67.772 67.772 66.619 1.153 RESID 129 (V): CB 30.918 30.918 31.517 -0.599 RESID 129 (V): H 8.433 8.433 7.636 0.797 RESID 130 (A): N 123.330 123.330 123.268 0.062 RESID 130 (A): HA 4.069 4.069 4.103 -0.034 RESID 130 (A): CA 54.978 54.978 55.304 -0.327 RESID 130 (A): CB 17.446 17.446 18.271 -0.825 RESID 130 (A): H 8.766 8.766 7.914 0.852 RESID 131 (L): N 120.040 120.040 119.080 0.960 RESID 131 (L): HA 3.961 3.961 4.468 -0.507 RESID 131 (L): CA 58.353 58.353 58.497 -0.144 RESID 131 (L): CB 40.750 40.750 42.335 -1.585 RESID 131 (L): H 8.178 8.178 8.321 -0.143 RESID 132 (L): N 119.150 119.150 117.403 1.747 RESID 132 (L): HA 3.952 3.952 4.398 -0.446 RESID 132 (L): CA 58.620 58.620 57.489 1.131 RESID 132 (L): CB 38.835 38.835 41.124 -2.289 RESID 132 (L): H 7.927 7.927 7.699 0.228 RESID 133 (G): N 107.066 107.066 108.488 -1.422 RESID 133 (G): CA 48.339 48.339 47.826 0.513 RESID 133 (G): H 8.752 8.752 8.391 0.361 RESID 134 (F): N 123.521 123.521 121.285 2.236 RESID 134 (F): HA 4.601 4.601 4.672 -0.071 RESID 134 (F): CA 59.884 59.884 58.604 1.280 RESID 134 (F): CB 38.622 38.622 38.764 -0.142 RESID 134 (F): H 8.606 8.606 8.648 -0.042 RESID 135 (G): N 106.412 106.412 109.588 -3.176 RESID 135 (G): CA 47.731 47.731 47.228 0.503 RESID 135 (G): H 8.715 8.715 7.892 0.823 RESID 136 (Y): N 121.461 121.461 123.640 -2.179 RESID 136 (Y): HA 4.116 4.116 4.315 -0.199 RESID 136 (Y): CA 61.564 61.564 59.829 1.735 RESID 136 (Y): CB 38.469 38.469 38.414 0.055 RESID 136 (Y): H 8.809 8.809 8.190 0.619 RESID 137 (R): N 117.518 117.518 119.778 -2.260 RESID 137 (R): HA 3.647 3.647 3.836 -0.189 RESID 137 (R): CA 58.904 58.904 59.658 -0.754 RESID 137 (R): CB 29.189 29.189 30.055 -0.866 RESID 137 (R): H 8.646 8.646 7.695 0.951 RESID 138 (L): N 121.658 121.658 119.429 2.229 RESID 138 (L): HA 3.905 3.905 4.069 -0.164 RESID 138 (L): CA 58.454 58.454 58.192 0.262 RESID 138 (L): CB 41.801 41.801 42.210 -0.409 RESID 138 (L): H 9.065 9.065 8.376 0.689 RESID 139 (A): N 120.012 120.012 121.714 -1.702 RESID 139 (A): HA 4.004 4.004 4.389 -0.385 RESID 139 (A): CA 55.174 55.174 55.254 -0.080 RESID 139 (A): CB 17.943 17.943 18.484 -0.541 RESID 139 (A): H 8.237 8.237 7.925 0.312 RESID 140 (L): N 119.522 119.522 119.196 0.326 RESID 140 (L): HA 4.000 4.000 4.148 -0.148 RESID 140 (L): CA 57.805 57.805 57.683 0.122 RESID 140 (L): CB 42.324 42.324 41.867 0.457 RESID 140 (L): H 8.191 8.191 8.355 -0.164 RESID 141 (H): N 117.834 117.834 116.751 1.083 RESID 141 (H): HA 4.183 4.183 4.317 -0.134 RESID 141 (H): CA 60.960 60.960 59.516 1.444 RESID 141 (H): CB 31.708 31.708 30.686 1.022 RESID 141 (H): H 8.253 8.253 8.220 0.033 RESID 142 (V): N 113.700 113.700 113.822 -0.122 RESID 142 (V): HA 3.887 3.887 4.189 -0.302 RESID 142 (V): CA 65.948 65.948 63.572 2.376 RESID 142 (V): CB 30.264 30.264 32.382 -2.118 RESID 142 (V): H 8.455 8.455 7.429 1.026 RESID 143 (Y): N 123.307 123.307 122.237 1.070 RESID 143 (Y): HA 4.320 4.320 4.068 0.252 RESID 143 (Y): CA 61.934 61.934 61.539 0.395 RESID 143 (Y): CB 38.779 38.779 38.668 0.111 RESID 143 (Y): H 7.750 7.750 8.353 -0.603 RESID 144 (Q): N 118.560 118.560 117.958 0.602 RESID 144 (Q): HA 3.686 3.686 3.985 -0.299 RESID 144 (Q): CA 58.055 58.055 58.367 -0.312 RESID 144 (Q): CB 27.859 27.859 28.507 -0.648 RESID 144 (Q): H 8.486 8.486 8.159 0.327 RESID 145 (H): N 114.312 114.312 117.110 -2.798 RESID 145 (H): HA 4.330 4.330 4.545 -0.215 RESID 145 (H): CA 56.178 56.178 56.332 -0.154 RESID 145 (H): CB 27.751 27.751 30.852 -3.101 RESID 145 (H): H 7.350 7.350 7.553 -0.203 RESID 146 (G): N 106.537 106.537 106.584 -0.047 RESID 146 (G): CA 45.715 45.715 44.587 1.128 RESID 146 (G): H 7.471 7.471 7.218 0.253 RESID 147 (L): N 123.302 123.302 124.204 -0.902 RESID 147 (L): HA 4.496 4.496 4.546 -0.050 RESID 147 (L): CA 54.259 54.259 54.694 -0.436 RESID 147 (L): CB 41.033 41.033 43.810 -2.777 RESID 147 (L): H 7.933 7.933 8.274 -0.341 RESID 148 (T): HA 4.523 4.523 4.215 0.308 RESID 148 (T): CA 61.027 61.027 63.057 -2.030 RESID 148 (T): CB 70.359 70.359 67.734 2.625 RESID 149 (G): CA 47.016 47.016 44.837 2.179 RESID 149 (G): H 8.458 8.458 8.868 -0.410 RESID 150 (F): N 123.408 123.408 119.778 3.630 RESID 150 (F): HA 4.555 4.555 4.828 -0.273 RESID 150 (F): CA 57.964 57.964 57.373 0.591 RESID 150 (F): CB 42.911 42.911 39.808 3.103 RESID 150 (F): H 9.331 9.331 8.228 1.103 RESID 151 (L): N 123.032 123.032 120.579 2.453 RESID 151 (L): HA 3.859 3.859 3.932 -0.073 RESID 151 (L): CA 58.454 58.454 58.481 -0.028 RESID 151 (L): CB 40.948 40.948 40.114 0.834 RESID 151 (L): H 8.470 8.470 7.928 0.542 RESID 152 (G): N 108.386 108.386 104.150 4.236 RESID 152 (G): CA 46.676 46.676 47.059 -0.383 RESID 152 (G): H 8.577 8.577 8.466 0.111 RESID 153 (Q): N 122.055 122.055 120.732 1.323 RESID 153 (Q): HA 3.532 3.532 3.498 0.034 RESID 153 (Q): CA 57.844 57.844 57.950 -0.106 RESID 153 (Q): CB 26.442 26.442 27.450 -1.008 RESID 153 (Q): H 7.106 7.106 7.577 -0.471 RESID 154 (V): N 116.706 116.706 119.460 -2.754 RESID 154 (V): HA 2.428 2.428 3.419 -0.991 RESID 154 (V): CA 66.089 66.089 65.910 0.179 RESID 154 (V): CB 31.463 31.463 30.474 0.989 RESID 154 (V): H 7.033 7.033 7.824 -0.791 RESID 155 (T): N 114.165 114.165 115.961 -1.796 RESID 155 (T): HA 3.317 3.317 3.428 -0.111 RESID 155 (T): CA 67.050 67.050 66.650 0.401 RESID 155 (T): CB 68.307 68.307 68.261 0.046 RESID 155 (T): H 7.860 7.860 7.979 -0.119 RESID 156 (R): N 119.890 119.890 120.621 -0.731 RESID 156 (R): HA 3.769 3.769 3.943 -0.174 RESID 156 (R): CA 58.769 58.769 58.543 0.226 RESID 156 (R): CB 28.693 28.693 29.427 -0.734 RESID 156 (R): H 7.019 7.019 7.763 -0.744 RESID 157 (F): N 118.242 118.242 119.236 -0.994 RESID 157 (F): HA 4.426 4.426 4.705 -0.279 RESID 157 (F): CA 56.928 56.928 59.559 -2.631 RESID 157 (F): CB 35.794 35.794 37.889 -2.095 RESID 157 (F): H 8.030 8.030 7.811 0.219 RESID 158 (V): N 118.961 118.961 119.646 -0.685 RESID 158 (V): HA 3.425 3.425 4.035 -0.610 RESID 158 (V): CA 67.288 67.288 66.628 0.660 RESID 158 (V): CB 31.554 31.554 30.686 0.869 RESID 158 (V): H 7.607 7.607 8.189 -0.582 RESID 159 (V): N 119.773 119.773 120.372 -0.599 RESID 159 (V): HA 3.358 3.358 3.719 -0.361 RESID 159 (V): CA 67.570 67.570 66.257 1.313 RESID 159 (V): CB 32.355 32.355 30.665 1.690 RESID 159 (V): H 8.039 8.039 8.086 -0.047 RESID 160 (D): N 118.382 118.382 120.620 -2.238 RESID 160 (D): HA 4.293 4.293 4.440 -0.147 RESID 160 (D): CA 57.567 57.567 57.261 0.306 RESID 160 (D): CB 41.474 41.474 40.708 0.766 RESID 160 (D): H 8.752 8.752 8.391 0.361 RESID 161 (F): N 119.972 119.972 120.715 -0.743 RESID 161 (F): HA 4.175 4.175 4.097 0.078 RESID 161 (F): CA 62.688 62.688 61.539 1.149 RESID 161 (F): CB 39.789 39.789 39.453 0.336 RESID 161 (F): H 8.558 8.558 8.058 0.500 RESID 162 (M): N 116.261 116.261 119.572 -3.311 RESID 162 (M): HA 3.702 3.702 3.968 -0.266 RESID 162 (M): CA 59.342 59.342 59.656 -0.313 RESID 162 (M): CB 32.081 32.081 32.872 -0.791 RESID 162 (M): H 8.597 8.597 8.876 -0.279 RESID 163 (L): N 119.069 119.069 117.762 1.307 RESID 163 (L): HA 3.952 3.952 4.018 -0.066 RESID 163 (L): CA 57.856 57.856 57.254 0.602 RESID 163 (L): CB 42.236 42.236 41.255 0.981 RESID 163 (L): H 8.291 8.291 8.000 0.291 RESID 164 (H): N 113.591 113.591 115.512 -1.921 RESID 164 (H): HA 4.430 4.430 4.423 0.007 RESID 164 (H): CA 57.289 57.289 58.703 -1.414 RESID 164 (H): CB 28.766 28.766 30.423 -1.657 RESID 164 (H): H 8.111 8.111 7.881 0.230 RESID 165 (H): N 115.730 115.730 118.073 -2.343 RESID 165 (H): HA 4.602 4.602 4.310 0.292 RESID 165 (H): CA 54.752 54.752 57.250 -2.498 RESID 165 (H): CB 26.766 26.766 30.202 -3.436 RESID 165 (H): H 7.789 7.789 8.266 -0.477 RESID 166 (C): N 109.533 109.533 119.725 -10.192 RESID 166 (C): HA 4.274 4.274 4.424 -0.150 RESID 166 (C): CA 61.452 61.452 58.489 2.963 RESID 166 (C): CB 25.215 25.215 26.610 -1.395 RESID 166 (C): H 7.761 7.761 8.395 -0.634 RESID 167 (I): N 119.980 119.980 121.811 -1.831 RESID 167 (I): HA 3.563 3.563 3.725 -0.162 RESID 167 (I): CA 62.212 62.212 63.135 -0.923 RESID 167 (I): CB 35.969 35.969 36.919 -0.950 RESID 167 (I): H 7.574 7.574 7.645 -0.071 RESID 168 (A): N 121.737 121.737 122.750 -1.013 RESID 168 (A): HA 3.775 3.775 3.956 -0.181 RESID 168 (A): CA 55.082 55.082 55.550 -0.467 RESID 168 (A): CB 16.505 16.505 18.126 -1.621 RESID 168 (A): H 7.935 7.935 7.562 0.373 RESID 169 (R): N 118.369 118.369 118.453 -0.084 RESID 169 (R): HA 3.550 3.550 3.961 -0.411 RESID 169 (R): CA 59.581 59.581 59.670 -0.089 RESID 169 (R): CB 29.380 29.380 29.790 -0.410 RESID 169 (R): H 7.936 7.936 8.564 -0.628 RESID 170 (W): N 121.173 121.173 120.920 0.253 RESID 170 (W): HA 3.763 3.763 4.181 -0.418 RESID 170 (W): CA 62.080 62.080 61.622 0.458 RESID 170 (W): CB 29.423 29.423 29.095 0.329 RESID 170 (W): H 7.259 7.259 7.380 -0.121 RESID 171 (I): N 117.994 117.994 118.463 -0.469 RESID 171 (I): HA 2.864 2.864 3.082 -0.218 RESID 171 (I): CA 65.347 65.347 64.787 0.560 RESID 171 (I): CB 37.781 37.781 37.531 0.251 RESID 171 (I): H 8.074 8.074 8.261 -0.187 RESID 172 (A): N 123.588 123.588 120.660 2.928 RESID 172 (A): HA 3.506 3.506 3.926 -0.420 RESID 172 (A): CA 55.685 55.685 54.706 0.979 RESID 172 (A): CB 17.050 17.050 18.304 -1.254 RESID 172 (A): H 8.511 8.511 7.937 0.574 RESID 173 (Q): N 117.382 117.382 116.797 0.585 RESID 173 (Q): HA 3.854 3.854 3.980 -0.126 RESID 173 (Q): CA 57.904 57.904 57.597 0.307 RESID 173 (Q): CB 28.141 28.141 28.575 -0.434 RESID 173 (Q): H 7.898 7.898 7.550 0.348 RESID 174 (R): N 116.800 116.800 116.446 0.354 RESID 174 (R): HA 4.097 4.097 4.078 0.019 RESID 174 (R): CA 55.395 55.395 55.593 -0.198 RESID 174 (R): CB 29.652 29.652 30.118 -0.466 RESID 174 (R): H 6.984 6.984 7.415 -0.431 RESID 175 (G): N 104.194 104.194 105.789 -1.595 RESID 175 (G): CA 44.340 44.340 44.605 -0.265 RESID 175 (G): H 7.418 7.418 7.067 0.351 RESID 176 (G): N 107.629 107.629 107.590 0.039 RESID 176 (G): CA 43.501 43.501 44.926 -1.425 RESID 176 (G): H 8.072 8.072 7.649 0.423 RESID 177 (W): N 117.887 117.887 121.242 -3.355 RESID 177 (W): HA 4.476 4.476 4.765 -0.289 RESID 177 (W): CA 61.083 61.083 60.161 0.922 RESID 177 (W): CB 30.927 30.927 29.381 1.546 RESID 177 (W): H 8.218 8.218 8.913 -0.695 RESID 178 (V): N 112.929 112.929 119.314 -6.385 RESID 178 (V): HA 3.688 3.688 3.830 -0.142 RESID 178 (V): CA 64.680 64.680 63.522 1.158 RESID 178 (V): CB 31.057 31.057 30.391 0.666 RESID 178 (V): H 8.284 8.284 7.897 0.387 RESID 179 (A): N 125.101 125.101 121.052 4.049 RESID 179 (A): HA 4.009 4.009 4.340 -0.331 RESID 179 (A): CA 54.344 54.344 53.094 1.250 RESID 179 (A): CB 18.555 18.555 18.736 -0.181 RESID 179 (A): H 7.670 7.670 7.782 -0.112 RESID 180 (A): N 119.081 119.081 122.231 -3.150 RESID 180 (A): HA 3.293 3.293 3.578 -0.285 RESID 180 (A): CA 52.783 52.783 54.063 -1.280 RESID 180 (A): CB 18.113 18.113 19.095 -0.982 RESID 180 (A): H 8.058 8.058 7.665 0.393 RESID 181 (L): N 114.169 114.169 114.969 -0.800 RESID 181 (L): HA 3.911 3.911 3.996 -0.085 RESID 181 (L): CA 56.128 56.128 56.793 -0.665 RESID 181 (L): CB 40.955 40.955 41.043 -0.088 RESID 181 (L): H 7.342 7.342 8.028 -0.686 RESID 182 (N): N 115.061 115.061 116.484 -1.423 RESID 182 (N): HA 4.743 4.743 4.617 0.126 RESID 182 (N): CA 52.508 52.508 53.195 -0.687 RESID 182 (N): CB 39.091 39.091 38.104 0.987 RESID 182 (N): H 7.289 7.289 8.031 -0.742 RESID 183 (L): N 119.889 119.889 119.218 0.671 RESID 183 (L): HA 4.125 4.125 4.617 -0.492 RESID 183 (L): CA 55.201 55.201 53.895 1.306 RESID 183 (L): CB 42.174 42.174 43.816 -1.642 RESID 183 (L): H 7.148 7.148 7.705 -0.557 RESID 184 (G): N 107.883 107.883 108.541 -0.658 RESID 184 (G): CA 45.256 45.256 46.985 -1.729 RESID 184 (G): H 8.486 8.486 8.580 -0.094 RESID 185 (N): N 118.093 118.093 122.851 -4.758 RESID 185 (N): HA 4.755 4.755 4.946 -0.191 RESID 185 (N): CA 52.812 52.812 52.703 0.109 RESID 185 (N): CB 39.297 39.297 39.506 -0.209 RESID 185 (N): H 8.074 8.074 8.483 -0.409 N HA C CA CB H RESID 20 (P): ----- -0.253 ----- 0.457 -0.381 ----- RESID 21 (S): 2.452 -0.244 ----- 0.807 -0.401 0.035 RESID 22 (A): 3.302 -0.047 ----- 0.290 -0.594 -0.103 RESID 23 (S): 0.511 -0.482 ----- 0.245 -1.263 -0.294 RESID 24 (E): 1.904 -0.351 ----- -0.138 0.754 -0.289 RESID 25 (E): -0.623 -0.163 ----- 0.685 0.818 -0.299 RESID 26 (Q): 0.945 -0.563 ----- 0.439 -0.125 0.055 RESID 27 (V): -3.045 0.118 ----- -0.303 0.083 -0.302 RESID 28 (A): 0.589 0.003 ----- 0.504 0.129 0.149 RESID 29 (Q): 0.599 -0.074 ----- 0.722 0.247 0.149 RESID 30 (D): 1.954 0.167 ----- 0.159 1.628 0.570 RESID 31 (T): -1.807 -0.069 ----- 0.021 -0.381 -0.114 RESID 32 (E): -0.311 -0.286 ----- 1.349 0.033 -0.463 RESID 33 (E): -1.942 -0.091 ----- -0.038 0.328 -0.475 RESID 34 (V): 0.779 -0.493 ----- 1.416 1.315 0.035 RESID 35 (F): -3.730 0.168 ----- -0.530 0.055 0.447 RESID 36 (R): -1.713 -0.088 ----- 0.101 -0.172 -0.011 RESID 37 (S): -2.987 -0.071 ----- -0.761 0.217 -0.247 RESID 38 (Y): -1.444 -0.065 ----- 0.170 0.533 0.653 RESID 39 (V): -1.195 -0.235 ----- 0.609 0.497 0.365 RESID 40 (F): -2.226 -0.207 ----- 0.330 0.121 -0.289 RESID 41 (Y): -1.458 -0.034 ----- 3.366 -0.375 0.402 RESID 42 (R): 2.272 -0.263 ----- -1.329 -3.129 0.788 RESID 43 (H): -0.575 -0.234 ----- 0.277 -2.037 -0.004 RESID 44 (Q): -0.914 -0.224 ----- -0.001 0.952 -0.245 RESID 45 (Q): 1.430 -0.037 ----- -0.465 -0.430 0.412 RESID 46 (E): 0.722 -0.091 ----- -0.141 0.248 -0.447 RESID 47 (Q): 0.491 -0.420 ----- -0.172 0.555 0.171 RESID 48 (E): 2.695 -0.115 ----- -0.266 -0.626 0.070 RESID 49 (A): -0.670 -0.124 ----- 0.048 -0.904 -0.292 RESID 50 (E): 1.713 -0.363 ----- 1.393 -2.915 0.263 RESID 51 (G): 2.263 ----- ----- 0.654 ----- -0.517 RESID 52 (V): 2.821 -0.354 ----- 1.889 -0.947 0.405 RESID 53 (A): -2.210 0.124 ----- -0.652 1.591 -0.568 RESID 54 (A): 1.185 -0.242 ----- -0.418 -0.879 -0.418 RESID 55 (P): ----- -0.367 ----- 0.279 -0.692 ----- RESID 56 (A): 2.363 0.346 ----- ----- 0.826 -0.274 RESID 57 (D): -0.600 -0.039 ----- -1.186 -0.037 -0.366 RESID 58 (P): ----- -0.334 ----- 0.557 1.259 ----- RESID 59 (E): ----- -0.035 ----- -0.992 -2.264 ----- RESID 60 (M): ----- -0.517 ----- -0.304 -0.591 -1.649 RESID 61 (V): -5.614 0.237 ----- -0.812 0.417 -0.965 RESID 62 (T): -0.832 0.335 ----- -2.235 0.715 -0.568 RESID 63 (L): 1.848 -0.331 ----- 0.962 0.346 -1.125 RESID 64 (P): ----- -0.195 ----- 0.087 0.542 ----- RESID 65 (L): 3.299 -0.746 ----- 2.325 0.466 -0.023 RESID 66 (Q): 2.355 -0.557 ----- 0.137 -1.104 -0.138 RESID 67 (P): ----- -0.336 ----- 0.436 0.014 ----- RESID 68 (S): -2.473 -0.269 ----- -0.025 -0.246 0.142 RESID 69 (S): 2.194 -0.266 ----- 0.313 -0.679 0.222 RESID 70 (T): 2.060 -0.242 ----- 0.482 -0.321 0.103 RESID 71 (M): -2.063 0.402 ----- -3.115 -0.060 0.096 RESID 72 (G): 3.330 ----- ----- 0.116 ----- 0.208 RESID 73 (Q): 0.269 -0.220 ----- -0.295 0.094 0.320 RESID 74 (V): 0.086 -0.253 ----- -0.020 0.050 -0.106 RESID 75 (G): -1.181 ----- ----- 1.229 ----- 0.368 RESID 76 (R): -2.224 -0.769 ----- -0.052 -0.229 0.221 RESID 77 (Q): -0.936 -0.161 ----- -0.336 -0.654 0.164 RESID 78 (L): -3.701 0.145 ----- -0.835 -0.679 0.009 RESID 79 (A): 1.447 -0.266 ----- -0.115 -0.499 -0.335 RESID 80 (I): 0.762 -0.142 ----- -0.750 -0.024 0.194 RESID 81 (I): ----- -0.031 ----- -0.041 0.101 -0.348 RESID 82 (G): ----- ----- ----- 0.947 ----- -0.400 RESID 83 (D): -3.574 -0.105 ----- -0.381 0.520 -0.428 RESID 84 (D): -2.659 -0.209 ----- -0.303 0.187 0.103 RESID 85 (I): 1.539 -0.112 ----- -1.016 0.126 -0.209 RESID 86 (N): -0.236 0.009 ----- -0.413 -1.167 0.088 RESID 87 (R): -0.132 -0.070 ----- 0.728 0.312 0.177 RESID 88 (R): -1.940 0.033 ----- -1.180 -0.126 -0.527 RESID 89 (Y): 1.089 0.074 ----- 2.364 2.276 -0.467 RESID 90 (D): ----- 0.191 ----- 0.951 -0.017 0.715 RESID 91 (S): -0.995 -0.026 ----- -0.271 -1.344 0.533 RESID 92 (E): 1.043 -0.030 ----- -0.351 0.305 -0.807 RESID 93 (F): ----- -0.330 ----- 1.986 -0.973 0.323 RESID 94 (Q): -1.629 0.057 ----- 0.595 -0.455 0.100 RESID 95 (T): -0.204 -0.173 ----- -0.241 -0.336 -0.682 RESID 96 (M): 2.753 0.573 ----- 2.339 1.143 0.325 RESID 97 (L): -2.814 0.016 ----- -0.127 -0.200 0.606 RESID 98 (Q): -0.105 -0.056 ----- -0.126 -1.084 -0.206 RESID 99 (H): -1.095 0.161 ----- -0.072 -1.270 -0.262 RESID 100 (L): 1.874 -0.191 ----- 0.144 -0.248 0.463 RESID 101 (Q): -4.178 -0.043 ----- 0.359 0.986 -0.055 RESID 102 (P): ----- 0.771 ----- -0.537 -0.233 ----- RESID 103 (T): 6.071 -0.176 ----- -0.775 0.922 1.264 RESID 104 (A): -1.829 -0.908 ----- 0.332 -0.621 0.163 RESID 105 (E): -1.990 -0.200 ----- 0.041 0.054 -0.547 RESID 106 (N): -2.942 0.419 ----- -0.195 -0.030 -0.606 RESID 107 (A): -1.667 -0.387 ----- 1.226 -0.648 -0.071 RESID 108 (Y): 1.607 -0.736 ----- 0.628 0.383 1.076 RESID 109 (E): 3.492 -0.092 ----- 0.786 -0.103 0.837 RESID 110 (Y): -0.713 0.073 ----- -1.511 -2.098 0.565 RESID 111 (F): -1.775 -0.281 ----- 0.794 0.204 0.145 RESID 112 (T): 1.276 0.157 ----- 0.876 0.419 -0.040 RESID 113 (K): 2.159 -0.251 ----- 1.576 1.220 1.119 RESID 114 (I): 0.979 -0.501 ----- 2.330 1.235 0.242 RESID 115 (A): -0.900 -0.730 ----- -0.565 -1.296 0.222 RESID 116 (T): -2.098 -0.492 ----- 1.438 -0.090 -0.089 RESID 117 (S): 0.592 -0.289 ----- 0.706 -0.433 -0.739 RESID 118 (L): 1.643 -0.346 ----- 0.636 -0.355 0.229 RESID 119 (F): -4.681 0.134 ----- -0.490 0.429 -1.460 RESID 120 (E): 4.558 -0.091 ----- 0.554 0.196 -0.473 RESID 121 (S): -5.920 0.102 ----- -2.255 -1.135 0.015 RESID 122 (G): 3.887 ----- ----- -0.566 ----- -0.436 RESID 123 (I): -2.233 -0.549 ----- 1.074 1.618 -0.347 RESID 124 (N): -5.255 -0.663 ----- -0.362 -1.915 -1.501 RESID 125 (W): -3.652 -0.036 ----- 0.354 0.689 -0.210 RESID 126 (G): 1.717 ----- ----- 1.054 ----- 0.385 RESID 127 (R): -2.359 -0.214 ----- 0.453 1.343 1.268 RESID 128 (V): 0.878 -0.298 ----- 1.727 -0.227 -0.222 RESID 129 (V): -0.179 -0.171 ----- 1.153 -0.599 0.797 RESID 130 (A): 0.062 -0.034 ----- -0.327 -0.825 0.852 RESID 131 (L): 0.960 -0.507 ----- -0.144 -1.585 -0.143 RESID 132 (L): 1.747 -0.446 ----- 1.131 -2.289 0.228 RESID 133 (G): -1.422 ----- ----- 0.513 ----- 0.361 RESID 134 (F): 2.236 -0.071 ----- 1.280 -0.142 -0.042 RESID 135 (G): -3.176 ----- ----- 0.503 ----- 0.823 RESID 136 (Y): -2.179 -0.199 ----- 1.735 0.055 0.619 RESID 137 (R): -2.260 -0.189 ----- -0.754 -0.866 0.951 RESID 138 (L): 2.229 -0.164 ----- 0.262 -0.409 0.689 RESID 139 (A): -1.702 -0.385 ----- -0.080 -0.541 0.312 RESID 140 (L): 0.326 -0.148 ----- 0.122 0.457 -0.164 RESID 141 (H): 1.083 -0.134 ----- 1.444 1.022 0.033 RESID 142 (V): -0.122 -0.302 ----- 2.376 -2.118 1.026 RESID 143 (Y): 1.070 0.252 ----- 0.395 0.111 -0.603 RESID 144 (Q): 0.602 -0.299 ----- -0.312 -0.648 0.327 RESID 145 (H): -2.798 -0.215 ----- -0.154 -3.101 -0.203 RESID 146 (G): -0.047 ----- ----- 1.128 ----- 0.253 RESID 147 (L): -0.902 -0.050 ----- -0.436 -2.777 -0.341 RESID 148 (T): ----- 0.308 ----- -2.030 2.625 ----- RESID 149 (G): ----- ----- ----- 2.179 ----- -0.410 RESID 150 (F): 3.630 -0.273 ----- 0.591 3.103 1.103 RESID 151 (L): 2.453 -0.073 ----- -0.028 0.834 0.542 RESID 152 (G): 4.236 ----- ----- -0.383 ----- 0.111 RESID 153 (Q): 1.323 0.034 ----- -0.106 -1.008 -0.471 RESID 154 (V): -2.754 -0.991 ----- 0.179 0.989 -0.791 RESID 155 (T): -1.796 -0.111 ----- 0.401 0.046 -0.119 RESID 156 (R): -0.731 -0.174 ----- 0.226 -0.734 -0.744 RESID 157 (F): -0.994 -0.279 ----- -2.631 -2.095 0.219 RESID 158 (V): -0.685 -0.610 ----- 0.660 0.869 -0.582 RESID 159 (V): -0.599 -0.361 ----- 1.313 1.690 -0.047 RESID 160 (D): -2.238 -0.147 ----- 0.306 0.766 0.361 RESID 161 (F): -0.743 0.078 ----- 1.149 0.336 0.500 RESID 162 (M): -3.311 -0.266 ----- -0.313 -0.791 -0.279 RESID 163 (L): 1.307 -0.066 ----- 0.602 0.981 0.291 RESID 164 (H): -1.921 0.007 ----- -1.414 -1.657 0.230 RESID 165 (H): -2.343 0.292 ----- -2.498 -3.436 -0.477 RESID 166 (C): -10.192 -0.150 ----- 2.963 -1.395 -0.634 RESID 167 (I): -1.831 -0.162 ----- -0.923 -0.950 -0.071 RESID 168 (A): -1.013 -0.181 ----- -0.467 -1.621 0.373 RESID 169 (R): -0.084 -0.411 ----- -0.089 -0.410 -0.628 RESID 170 (W): 0.253 -0.418 ----- 0.458 0.329 -0.121 RESID 171 (I): -0.469 -0.218 ----- 0.560 0.251 -0.187 RESID 172 (A): 2.928 -0.420 ----- 0.979 -1.254 0.574 RESID 173 (Q): 0.585 -0.126 ----- 0.307 -0.434 0.348 RESID 174 (R): 0.354 0.019 ----- -0.198 -0.466 -0.431 RESID 175 (G): -1.595 ----- ----- -0.265 ----- 0.351 RESID 176 (G): 0.039 ----- ----- -1.425 ----- 0.423 RESID 177 (W): -3.355 -0.289 ----- 0.922 1.546 -0.695 RESID 178 (V): -6.385 -0.142 ----- 1.158 0.666 0.387 RESID 179 (A): 4.049 -0.331 ----- 1.250 -0.181 -0.112 RESID 180 (A): -3.150 -0.285 ----- -1.280 -0.982 0.393 RESID 181 (L): -0.800 -0.085 ----- -0.665 -0.088 -0.686 RESID 182 (N): -1.423 0.126 ----- -0.687 0.987 -0.742 RESID 183 (L): 0.671 -0.492 ----- 1.306 -1.642 -0.557 RESID 184 (G): -0.658 ----- ----- -1.729 ----- -0.094 RESID 185 (N): -4.758 -0.191 ----- 0.109 -0.209 -0.409 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 153 Average Difference: 0.361 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 181 Average Difference: 0.123 +/- 0.303 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: 1.037 ppm Count: 166 Average Difference: -0.191 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 153 Average Difference: 0.180 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 159 Average Difference: 0.010 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.982 -0.148 RESID 19 (L): HA 4.523 4.523 4.815 -0.292 RESID 19 (L): CA 52.690 52.690 53.750 -1.060 RESID 19 (L): CB 41.808 41.808 41.405 0.403 RESID 19 (L): H 8.080 8.080 7.878 0.202 RESID 20 (P): HA 4.353 4.353 4.606 -0.253 RESID 20 (P): CA 62.826 62.826 62.281 0.545 RESID 20 (P): CB 31.969 31.969 32.312 -0.343 RESID 21 (S): N 116.268 116.268 114.561 1.707 RESID 21 (S): HA 4.249 4.249 4.327 -0.078 RESID 21 (S): CA 58.338 58.338 58.147 0.191 RESID 21 (S): CB 63.856 63.856 63.924 -0.068 RESID 21 (S): H 8.246 8.246 8.286 -0.040 RESID 22 (A): N 125.246 125.246 123.450 1.796 RESID 22 (A): HA 4.405 4.405 4.614 -0.209 RESID 22 (A): CA 52.086 52.086 51.854 0.232 RESID 22 (A): CB 19.582 19.582 20.331 -0.749 RESID 22 (A): H 8.192 8.192 8.232 -0.040 RESID 23 (S): N 114.236 114.236 115.107 -0.871 RESID 23 (S): HA 4.469 4.469 4.984 -0.515 RESID 23 (S): CA 57.386 57.386 56.018 1.368 RESID 23 (S): CB 64.582 64.582 65.591 -1.009 RESID 23 (S): H 8.081 8.081 8.318 -0.237 RESID 24 (E): N 124.005 124.005 122.529 1.476 RESID 24 (E): HA 3.534 3.534 3.898 -0.364 RESID 24 (E): CA 59.772 59.772 59.788 -0.015 RESID 24 (E): CB 29.798 29.798 29.055 0.743 RESID 24 (E): H 8.702 8.702 9.018 -0.316 RESID 25 (E): N 118.390 118.390 118.595 -0.205 RESID 25 (E): HA 3.796 3.796 4.026 -0.230 RESID 25 (E): CA 59.939 59.939 59.493 0.445 RESID 25 (E): CB 29.217 29.217 28.743 0.474 RESID 25 (E): H 8.559 8.559 8.913 -0.354 RESID 26 (Q): N 120.776 120.776 118.895 1.881 RESID 26 (Q): HA 3.916 3.916 4.214 -0.298 RESID 26 (Q): CA 58.343 58.343 58.410 -0.067 RESID 26 (Q): CB 28.119 28.119 27.884 0.235 RESID 26 (Q): H 7.764 7.764 7.726 0.038 RESID 27 (V): N 118.723 118.723 121.519 -2.796 RESID 27 (V): HA 3.933 3.933 3.698 0.235 RESID 27 (V): CA 66.285 66.285 66.622 -0.337 RESID 27 (V): CB 31.596 31.596 31.566 0.030 RESID 27 (V): H 8.062 8.062 8.172 -0.110 RESID 28 (A): N 122.902 122.902 121.693 1.209 RESID 28 (A): HA 4.026 4.026 3.936 0.090 RESID 28 (A): CA 56.178 56.178 55.256 0.922 RESID 28 (A): CB 18.463 18.463 18.155 0.308 RESID 28 (A): H 8.412 8.412 8.161 0.251 RESID 29 (Q): N 117.996 117.996 118.241 -0.245 RESID 29 (Q): HA 4.084 4.084 3.873 0.211 RESID 29 (Q): CA 59.063 59.063 59.046 0.017 RESID 29 (Q): CB 28.452 28.452 28.595 -0.143 RESID 29 (Q): H 7.900 7.900 7.773 0.127 RESID 30 (D): N 121.907 121.907 118.781 3.126 RESID 30 (D): HA 4.521 4.521 4.557 -0.036 RESID 30 (D): CA 57.038 57.038 56.798 0.240 RESID 30 (D): CB 41.939 41.939 40.310 1.629 RESID 30 (D): H 8.888 8.888 8.189 0.699 RESID 31 (T): N 114.861 114.861 117.102 -2.241 RESID 31 (T): HA 3.493 3.493 3.326 0.167 RESID 31 (T): CA 66.946 66.946 67.749 -0.803 RESID 31 (T): CB 68.523 68.523 68.862 -0.339 RESID 31 (T): H 8.069 8.069 8.116 -0.047 RESID 32 (E): N 120.848 120.848 120.754 0.094 RESID 32 (E): HA 3.597 3.597 3.861 -0.264 RESID 32 (E): CA 60.899 60.899 59.357 1.542 RESID 32 (E): CB 28.963 28.963 28.709 0.254 RESID 32 (E): H 7.578 7.578 7.834 -0.256 RESID 33 (E): N 117.741 117.741 120.623 -2.882 RESID 33 (E): HA 3.938 3.938 4.004 -0.066 RESID 33 (E): CA 58.768 58.768 59.299 -0.531 RESID 33 (E): CB 29.708 29.708 29.683 0.025 RESID 33 (E): H 7.446 7.446 7.830 -0.384 RESID 34 (V): N 120.239 120.239 120.006 0.233 RESID 34 (V): HA 3.108 3.108 3.671 -0.563 RESID 34 (V): CA 66.979 66.979 65.390 1.589 RESID 34 (V): CB 31.884 31.884 30.823 1.061 RESID 34 (V): H 7.792 7.792 8.059 -0.267 RESID 35 (F): N 117.559 117.559 120.940 -3.381 RESID 35 (F): HA 4.209 4.209 4.034 0.175 RESID 35 (F): CA 61.592 61.592 62.178 -0.587 RESID 35 (F): CB 39.066 39.066 38.951 0.115 RESID 35 (F): H 8.895 8.895 8.306 0.589 RESID 36 (R): N 116.705 116.705 119.089 -2.384 RESID 36 (R): HA 3.555 3.555 4.042 -0.487 RESID 36 (R): CA 59.906 59.906 60.388 -0.482 RESID 36 (R): CB 29.654 29.654 30.390 -0.736 RESID 36 (R): H 8.182 8.182 8.244 -0.062 RESID 37 (S): N 112.628 112.628 115.539 -2.911 RESID 37 (S): HA 4.122 4.122 4.320 -0.198 RESID 37 (S): CA 61.258 61.258 61.567 -0.309 RESID 37 (S): CB 63.089 63.089 62.589 0.500 RESID 37 (S): H 7.845 7.845 8.224 -0.379 RESID 38 (Y): N 122.458 122.458 125.060 -2.602 RESID 38 (Y): HA 3.927 3.927 4.257 -0.330 RESID 38 (Y): CA 62.006 62.006 61.599 0.407 RESID 38 (Y): CB 38.892 38.892 38.215 0.677 RESID 38 (Y): H 8.793 8.793 8.102 0.691 RESID 39 (V): N 115.951 115.951 118.940 -2.989 RESID 39 (V): HA 3.209 3.209 3.265 -0.056 RESID 39 (V): CA 65.982 65.982 64.572 1.410 RESID 39 (V): CB 30.884 30.884 30.501 0.383 RESID 39 (V): H 8.348 8.348 7.871 0.477 RESID 40 (F): N 119.608 119.608 121.716 -2.108 RESID 40 (F): HA 3.915 3.915 4.053 -0.138 RESID 40 (F): CA 61.651 61.651 61.409 0.242 RESID 40 (F): CB 39.411 39.411 38.767 0.644 RESID 40 (F): H 7.596 7.596 8.199 -0.603 RESID 41 (Y): N 117.686 117.686 119.506 -1.820 RESID 41 (Y): HA 3.818 3.818 3.898 -0.080 RESID 41 (Y): CA 63.446 63.446 59.955 3.491 RESID 41 (Y): CB 37.528 37.528 37.913 -0.385 RESID 41 (Y): H 8.578 8.578 8.242 0.336 RESID 42 (R): N 121.382 121.382 119.262 2.120 RESID 42 (R): HA 3.581 3.581 3.779 -0.198 RESID 42 (R): CA 57.999 57.999 59.485 -1.486 RESID 42 (R): CB 26.992 26.992 30.100 -3.108 RESID 42 (R): H 8.784 8.784 7.795 0.989 RESID 43 (H): N 118.684 118.684 117.900 0.784 RESID 43 (H): HA 4.291 4.291 4.352 -0.061 RESID 43 (H): CA 60.041 60.041 59.089 0.952 RESID 43 (H): CB 27.938 27.938 29.602 -1.664 RESID 43 (H): H 8.268 8.268 8.445 -0.177 RESID 44 (Q): N 117.841 117.841 118.832 -0.991 RESID 44 (Q): HA 3.638 3.638 3.815 -0.177 RESID 44 (Q): CA 58.681 58.681 59.081 -0.400 RESID 44 (Q): CB 28.977 28.977 28.001 0.976 RESID 44 (Q): H 7.722 7.722 7.942 -0.220 RESID 45 (Q): N 117.756 117.756 117.483 0.273 RESID 45 (Q): HA 3.932 3.932 4.233 -0.301 RESID 45 (Q): CA 57.923 57.923 58.454 -0.531 RESID 45 (Q): CB 28.039 28.039 28.766 -0.727 RESID 45 (Q): H 7.808 7.808 7.368 0.440 RESID 46 (E): N 119.876 119.876 119.845 0.031 RESID 46 (E): HA 3.951 3.951 3.993 -0.042 RESID 46 (E): CA 58.956 58.956 58.833 0.123 RESID 46 (E): CB 29.166 29.166 28.893 0.273 RESID 46 (E): H 7.781 7.781 7.653 0.128 RESID 47 (Q): N 118.282 118.282 119.587 -1.305 RESID 47 (Q): HA 3.800 3.800 3.990 -0.190 RESID 47 (Q): CA 57.892 57.892 59.356 -1.464 RESID 47 (Q): CB 28.662 28.662 28.837 -0.175 RESID 47 (Q): H 7.775 7.775 8.547 -0.772 RESID 48 (E): N 118.519 118.519 117.727 0.792 RESID 48 (E): HA 4.009 4.009 4.106 -0.097 RESID 48 (E): CA 57.586 57.586 58.446 -0.860 RESID 48 (E): CB 28.922 28.922 29.402 -0.480 RESID 48 (E): H 7.721 7.721 7.615 0.106 RESID 49 (A): N 121.657 121.657 123.031 -1.374 RESID 49 (A): HA 4.140 4.140 4.143 -0.003 RESID 49 (A): CA 53.389 53.389 53.568 -0.179 RESID 49 (A): CB 19.111 19.111 19.326 -0.215 RESID 49 (A): H 7.675 7.675 7.938 -0.263 RESID 50 (E): N 116.803 116.803 117.488 -0.685 RESID 50 (E): HA 4.182 4.182 4.444 -0.262 RESID 50 (E): CA 56.420 56.420 55.042 1.378 RESID 50 (E): CB 29.798 29.798 31.222 -1.424 RESID 50 (E): H 8.106 8.106 7.782 0.324 RESID 51 (G): N 109.812 109.812 108.472 1.340 RESID 51 (G): CA 45.739 45.739 44.941 0.798 RESID 51 (G): H 8.060 8.060 8.546 -0.486 RESID 52 (V): N 118.668 118.668 118.037 0.631 RESID 52 (V): HA 4.001 4.001 4.561 -0.560 RESID 52 (V): CA 62.175 62.175 60.147 2.029 RESID 52 (V): CB 32.294 32.294 33.515 -1.221 RESID 52 (V): H 7.718 7.718 7.681 0.037 RESID 53 (A): N 125.624 125.624 122.059 3.565 RESID 53 (A): HA 4.220 4.220 4.566 -0.346 RESID 53 (A): CA 51.869 51.869 51.217 0.652 RESID 53 (A): CB 19.065 19.065 18.702 0.363 RESID 53 (A): H 8.073 8.073 8.334 -0.261 RESID 54 (A): N 123.638 123.638 123.301 0.337 RESID 54 (A): HA 4.472 4.472 4.467 0.005 RESID 54 (A): CA 49.869 49.869 51.456 -1.587 RESID 54 (A): CB 18.488 18.488 18.427 0.061 RESID 54 (A): H 7.718 7.718 7.897 -0.179 RESID 55 (P): HA 4.292 4.292 4.474 -0.182 RESID 55 (P): CA 62.966 62.966 63.180 -0.214 RESID 55 (P): CB 31.754 31.754 32.807 -1.053 RESID 56 (A): N 124.218 124.218 118.769 5.449 RESID 56 (A): HA 4.220 4.220 3.993 0.227 RESID 56 (A): CB 19.119 19.119 17.239 1.880 RESID 56 (A): H 8.259 8.259 8.273 -0.014 RESID 57 (D): N 120.884 120.884 118.800 2.084 RESID 57 (D): HA 4.572 4.572 4.900 -0.328 RESID 57 (D): CA 52.742 52.742 52.919 -0.176 RESID 57 (D): CB 41.642 41.642 41.679 -0.037 RESID 57 (D): H 7.829 7.829 8.212 -0.383 RESID 58 (P): HA 4.052 4.052 4.513 -0.461 RESID 58 (P): CA 64.128 64.128 63.394 0.734 RESID 58 (P): CB 31.989 31.989 30.890 1.099 RESID 59 (E): HA 4.549 4.549 4.539 0.010 RESID 59 (E): CA 54.266 54.266 54.739 -0.473 RESID 59 (E): CB 29.285 29.285 31.362 -2.077 RESID 60 (M): HA 3.846 3.846 4.202 -0.356 RESID 60 (M): CA 57.219 57.219 58.410 -1.191 RESID 60 (M): CB 31.894 31.894 32.372 -0.478 RESID 60 (M): H 7.070 7.070 8.722 -1.652 RESID 61 (V): N 113.014 113.014 115.520 -2.506 RESID 61 (V): HA 4.051 4.051 3.841 0.210 RESID 61 (V): CA 62.799 62.799 63.168 -0.369 RESID 61 (V): CB 31.993 31.993 32.073 -0.080 RESID 61 (V): H 6.833 6.833 7.827 -0.994 RESID 62 (T): N 110.188 110.188 112.145 -1.957 RESID 62 (T): HA 4.230 4.230 3.915 0.315 RESID 62 (T): CA 60.947 60.947 62.951 -2.004 RESID 62 (T): CB 69.192 69.192 68.758 0.434 RESID 62 (T): H 7.101 7.101 7.675 -0.574 RESID 63 (L): N 125.158 125.158 124.882 0.276 RESID 63 (L): HA 4.205 4.205 4.537 -0.332 RESID 63 (L): CA 52.688 52.688 51.934 0.754 RESID 63 (L): CB 42.252 42.252 41.849 0.403 RESID 63 (L): H 7.079 7.079 8.237 -1.158 RESID 64 (P): HA 4.282 4.282 4.491 -0.209 RESID 64 (P): CA 62.613 62.613 62.472 0.141 RESID 64 (P): CB 30.705 30.705 30.138 0.567 RESID 65 (L): N 122.384 122.384 123.652 -1.268 RESID 65 (L): HA 4.234 4.234 4.382 -0.148 RESID 65 (L): CA 54.499 54.499 54.838 -0.339 RESID 65 (L): CB 43.438 43.438 43.488 -0.050 RESID 65 (L): H 7.653 7.653 7.647 0.006 RESID 66 (Q): N 121.802 121.802 120.793 1.009 RESID 66 (Q): HA 4.209 4.209 4.769 -0.560 RESID 66 (Q): CA 52.783 52.783 52.775 0.008 RESID 66 (Q): CB 28.136 28.136 28.757 -0.621 RESID 66 (Q): H 8.634 8.634 8.665 -0.031 RESID 67 (P): HA 4.139 4.139 4.443 -0.304 RESID 67 (P): CA 64.488 64.488 63.956 0.532 RESID 67 (P): CB 32.003 32.003 31.998 0.005 RESID 68 (S): N 111.024 111.024 112.319 -1.295 RESID 68 (S): HA 4.313 4.313 4.441 -0.128 RESID 68 (S): CA 57.991 57.991 58.185 -0.194 RESID 68 (S): CB 63.252 63.252 63.692 -0.440 RESID 68 (S): H 8.119 8.119 8.132 -0.013 RESID 69 (S): N 117.598 117.598 117.765 -0.167 RESID 69 (S): HA 4.440 4.440 4.757 -0.317 RESID 69 (S): CA 57.518 57.518 57.796 -0.278 RESID 69 (S): CB 64.587 64.587 65.418 -0.831 RESID 69 (S): H 7.723 7.723 7.596 0.127 RESID 70 (T): N 121.887 121.887 119.696 2.191 RESID 70 (T): HA 3.873 3.873 4.110 -0.237 RESID 70 (T): CA 66.723 66.723 65.452 1.271 RESID 70 (T): CB 68.385 68.385 68.606 -0.221 RESID 70 (T): H 8.827 8.827 8.853 -0.026 RESID 71 (M): N 117.344 117.344 119.369 -2.025 RESID 71 (M): HA 4.469 4.469 4.206 0.263 RESID 71 (M): CA 56.260 56.260 56.404 -0.144 RESID 71 (M): CB 31.696 31.696 30.567 1.129 RESID 71 (M): H 8.454 8.454 8.168 0.286 RESID 72 (G): N 108.884 108.884 106.602 2.282 RESID 72 (G): CA 46.884 46.884 47.281 -0.397 RESID 72 (G): H 7.979 7.979 8.191 -0.212 RESID 73 (Q): N 121.522 121.522 120.727 0.795 RESID 73 (Q): HA 3.857 3.857 4.239 -0.382 RESID 73 (Q): CA 58.220 58.220 58.239 -0.019 RESID 73 (Q): CB 28.309 28.309 28.367 -0.058 RESID 73 (Q): H 7.859 7.859 7.599 0.260 RESID 74 (V): N 121.291 121.291 121.823 -0.532 RESID 74 (V): HA 3.359 3.359 3.612 -0.253 RESID 74 (V): CA 67.150 67.150 66.805 0.345 RESID 74 (V): CB 31.249 31.249 30.963 0.286 RESID 74 (V): H 8.155 8.155 7.472 0.683 RESID 75 (G): N 105.037 105.037 105.935 -0.898 RESID 75 (G): CA 48.385 48.385 47.132 1.253 RESID 75 (G): H 8.154 8.154 8.144 0.010 RESID 76 (R): N 119.292 119.292 121.616 -2.324 RESID 76 (R): HA 3.320 3.320 4.084 -0.764 RESID 76 (R): CA 59.540 59.540 59.479 0.061 RESID 76 (R): CB 30.130 30.130 30.283 -0.153 RESID 76 (R): H 7.512 7.512 7.250 0.262 RESID 77 (Q): N 118.008 118.008 119.214 -1.206 RESID 77 (Q): HA 3.951 3.951 4.101 -0.150 RESID 77 (Q): CA 58.337 58.337 58.409 -0.072 RESID 77 (Q): CB 27.512 27.512 28.257 -0.745 RESID 77 (Q): H 7.852 7.852 7.756 0.096 RESID 78 (L): N 116.018 116.018 119.450 -3.432 RESID 78 (L): HA 4.078 4.078 3.940 0.138 RESID 78 (L): CA 57.391 57.391 58.112 -0.721 RESID 78 (L): CB 40.999 40.999 41.525 -0.526 RESID 78 (L): H 8.412 8.412 8.445 -0.033 RESID 79 (A): N 120.914 120.914 120.051 0.863 RESID 79 (A): HA 3.896 3.896 4.085 -0.189 RESID 79 (A): CA 54.789 54.789 54.643 0.146 RESID 79 (A): CB 17.880 17.880 18.414 -0.534 RESID 79 (A): H 7.789 7.789 8.038 -0.249 RESID 80 (I): N 117.984 117.984 118.539 -0.555 RESID 80 (I): HA 3.895 3.895 3.808 0.087 RESID 80 (I): CA 63.576 63.576 64.542 -0.966 RESID 80 (I): CB 38.607 38.607 38.654 -0.047 RESID 80 (I): H 7.690 7.690 7.424 0.266 RESID 81 (I): HA 3.984 3.984 3.929 0.055 RESID 81 (I): CA 63.608 63.608 63.721 -0.113 RESID 81 (I): CB 37.587 37.587 37.435 0.152 RESID 81 (I): H 7.910 7.910 8.154 -0.244 RESID 82 (G): CA 45.566 45.566 44.650 0.916 RESID 82 (G): H 7.765 7.765 8.253 -0.488 RESID 83 (D): N 119.914 119.914 123.189 -3.275 RESID 83 (D): HA 4.332 4.332 4.415 -0.083 RESID 83 (D): CA 58.161 58.161 58.133 0.028 RESID 83 (D): CB 41.771 41.771 41.127 0.644 RESID 83 (D): H 7.400 7.400 7.806 -0.406 RESID 84 (D): N 116.566 116.566 119.088 -2.522 RESID 84 (D): HA 4.200 4.200 4.455 -0.255 RESID 84 (D): CA 57.270 57.270 57.288 -0.019 RESID 84 (D): CB 40.593 40.593 40.291 0.302 RESID 84 (D): H 8.523 8.523 8.220 0.303 RESID 85 (I): N 120.454 120.454 119.637 0.817 RESID 85 (I): HA 3.753 3.753 3.860 -0.107 RESID 85 (I): CA 63.782 63.782 64.497 -0.715 RESID 85 (I): CB 37.546 37.546 37.100 0.446 RESID 85 (I): H 7.707 7.707 7.983 -0.276 RESID 86 (N): N 118.583 118.583 119.561 -0.978 RESID 86 (N): HA 4.472 4.472 4.484 -0.012 RESID 86 (N): CA 56.087 56.087 56.210 -0.123 RESID 86 (N): CB 37.614 37.614 38.583 -0.969 RESID 86 (N): H 8.440 8.440 8.026 0.414 RESID 87 (R): N 117.819 117.819 117.511 0.308 RESID 87 (R): HA 4.043 4.043 3.967 0.076 RESID 87 (R): CA 59.035 59.035 59.092 -0.057 RESID 87 (R): CB 29.845 29.845 29.967 -0.122 RESID 87 (R): H 8.214 8.214 7.905 0.309 RESID 88 (R): N 117.971 117.971 119.731 -1.760 RESID 88 (R): HA 3.965 3.965 4.014 -0.049 RESID 88 (R): CA 58.161 58.161 59.439 -1.278 RESID 88 (R): CB 30.376 30.376 30.743 -0.367 RESID 88 (R): H 7.438 7.438 7.941 -0.503 RESID 89 (Y): N 114.591 114.591 113.030 1.561 RESID 89 (Y): HA 4.753 4.753 4.786 -0.033 RESID 89 (Y): CA 59.481 59.481 57.678 1.804 RESID 89 (Y): CB 39.610 39.610 37.257 2.353 RESID 89 (Y): H 7.635 7.635 8.136 -0.501 RESID 90 (D): HA 4.820 4.820 4.559 0.261 RESID 90 (D): CA 58.200 58.200 56.890 1.310 RESID 90 (D): CB 41.407 41.407 41.789 -0.382 RESID 90 (D): H 8.282 8.282 7.435 0.847 RESID 91 (S): N 115.266 115.266 115.912 -0.646 RESID 91 (S): HA 4.170 4.170 4.425 -0.255 RESID 91 (S): CA 61.780 61.780 61.980 -0.200 RESID 91 (S): CB 61.891 61.891 62.715 -0.824 RESID 91 (S): H 8.717 8.717 8.098 0.619 RESID 92 (E): N 122.093 122.093 120.808 1.285 RESID 92 (E): HA 4.056 4.056 4.180 -0.124 RESID 92 (E): CA 58.928 58.928 58.810 0.118 RESID 92 (E): CB 29.796 29.796 29.347 0.449 RESID 92 (E): H 8.025 8.025 8.575 -0.550 RESID 93 (F): HA 4.171 4.171 4.447 -0.276 RESID 93 (F): CA 60.704 60.704 59.970 0.734 RESID 93 (F): CB 38.780 38.780 40.387 -1.607 RESID 93 (F): H 7.801 7.801 8.067 -0.266 RESID 94 (Q): N 118.578 118.578 119.076 -0.498 RESID 94 (Q): HA 3.847 3.847 3.900 -0.053 RESID 94 (Q): CA 59.981 59.981 59.257 0.724 RESID 94 (Q): CB 28.415 28.415 28.348 0.067 RESID 94 (Q): H 8.609 8.609 8.936 -0.327 RESID 95 (T): N 116.128 116.128 116.937 -0.809 RESID 95 (T): HA 3.811 3.811 3.962 -0.151 RESID 95 (T): CA 66.391 66.391 66.659 -0.268 RESID 95 (T): CB 68.361 68.361 68.672 -0.311 RESID 95 (T): H 7.826 7.826 7.582 0.244 RESID 96 (M): N 120.474 120.474 117.578 2.896 RESID 96 (M): HA 3.933 3.933 3.750 0.183 RESID 96 (M): CA 59.949 59.949 57.899 2.050 RESID 96 (M): CB 33.087 33.087 31.914 1.173 RESID 96 (M): H 7.728 7.728 7.329 0.399 RESID 97 (L): N 118.904 118.904 120.880 -1.976 RESID 97 (L): HA 3.604 3.604 3.728 -0.124 RESID 97 (L): CA 57.771 57.771 57.842 -0.070 RESID 97 (L): CB 40.836 40.836 40.355 0.481 RESID 97 (L): H 8.112 8.112 7.903 0.209 RESID 98 (Q): N 116.798 116.798 116.733 0.065 RESID 98 (Q): HA 4.003 4.003 4.165 -0.162 RESID 98 (Q): CA 58.337 58.337 58.337 0.001 RESID 98 (Q): CB 27.659 27.659 28.787 -1.128 RESID 98 (Q): H 7.754 7.754 7.892 -0.138 RESID 99 (H): N 115.943 115.943 117.265 -1.322 RESID 99 (H): HA 4.442 4.442 4.316 0.126 RESID 99 (H): CA 57.025 57.025 56.798 0.227 RESID 99 (H): CB 28.848 28.848 30.409 -1.561 RESID 99 (H): H 7.504 7.504 7.611 -0.107 RESID 100 (L): N 121.347 121.347 120.531 0.816 RESID 100 (L): HA 3.803 3.803 3.966 -0.163 RESID 100 (L): CA 56.801 56.801 56.912 -0.111 RESID 100 (L): CB 42.563 42.563 42.520 0.043 RESID 100 (L): H 8.013 8.013 7.619 0.394 RESID 101 (Q): N 110.029 110.029 114.665 -4.636 RESID 101 (Q): HA 4.003 4.003 4.142 -0.139 RESID 101 (Q): CA 55.685 55.685 55.775 -0.090 RESID 101 (Q): CB 27.301 27.301 26.409 0.892 RESID 101 (Q): H 7.763 7.763 7.815 -0.052 RESID 102 (P): HA 4.926 4.926 4.647 0.279 RESID 102 (P): CA 62.372 62.372 62.891 -0.519 RESID 102 (P): CB 31.963 31.963 32.886 -0.923 RESID 103 (T): N 114.119 114.119 110.779 3.340 RESID 103 (T): HA 4.420 4.420 4.574 -0.153 RESID 103 (T): CA 58.716 58.716 59.548 -0.832 RESID 103 (T): CB 72.929 72.929 71.091 1.838 RESID 103 (T): H 9.386 9.386 8.013 1.373 RESID 104 (A): N 120.374 120.374 122.802 -2.428 RESID 104 (A): HA 3.737 3.737 4.608 -0.871 RESID 104 (A): CA 54.782 54.782 54.153 0.629 RESID 104 (A): CB 18.050 18.050 18.969 -0.919 RESID 104 (A): H 8.723 8.723 8.634 0.089 RESID 105 (E): N 113.834 113.834 117.172 -3.338 RESID 105 (E): HA 4.122 4.122 4.336 -0.214 RESID 105 (E): CA 58.707 58.707 58.396 0.311 RESID 105 (E): CB 29.445 29.445 30.022 -0.577 RESID 105 (E): H 7.969 7.969 7.880 0.089 RESID 106 (N): N 114.135 114.135 116.334 -2.199 RESID 106 (N): HA 4.781 4.781 4.288 0.493 RESID 106 (N): CA 52.222 52.222 52.565 -0.343 RESID 106 (N): CB 38.983 38.983 37.672 1.311 RESID 106 (N): H 7.151 7.151 7.995 -0.844 RESID 107 (A): N 121.280 121.280 124.193 -2.913 RESID 107 (A): HA 3.858 3.858 3.986 -0.128 RESID 107 (A): CA 56.988 56.988 55.802 1.186 RESID 107 (A): CB 18.278 18.278 18.548 -0.270 RESID 107 (A): H 7.940 7.940 7.323 0.617 RESID 108 (Y): N 117.339 117.339 116.132 1.207 RESID 108 (Y): HA 3.048 3.048 3.919 -0.871 RESID 108 (Y): CA 60.578 60.578 60.157 0.421 RESID 108 (Y): CB 36.804 36.804 36.851 -0.047 RESID 108 (Y): H 8.783 8.783 7.939 0.844 RESID 109 (E): N 123.316 123.316 120.740 2.576 RESID 109 (E): HA 3.681 3.681 3.692 -0.011 RESID 109 (E): CA 59.152 59.152 58.549 0.603 RESID 109 (E): CB 28.782 28.782 28.337 0.445 RESID 109 (E): H 8.084 8.084 7.281 0.803 RESID 110 (Y): N 117.254 117.254 117.165 0.089 RESID 110 (Y): HA 4.339 4.339 4.263 0.076 RESID 110 (Y): CA 58.527 58.527 58.781 -0.254 RESID 110 (Y): CB 36.323 36.323 38.125 -1.802 RESID 110 (Y): H 8.282 8.282 7.471 0.811 RESID 111 (F): N 119.028 119.028 121.455 -2.427 RESID 111 (F): HA 3.889 3.889 4.159 -0.270 RESID 111 (F): CA 62.350 62.350 61.033 1.317 RESID 111 (F): CB 39.369 39.369 38.991 0.378 RESID 111 (F): H 9.197 9.197 8.899 0.298 RESID 112 (T): N 113.669 113.669 112.702 0.967 RESID 112 (T): HA 3.411 3.411 3.319 0.092 RESID 112 (T): CA 67.185 67.185 66.286 0.899 RESID 112 (T): CB 68.294 68.294 67.892 0.402 RESID 112 (T): H 8.315 8.315 8.513 -0.198 RESID 113 (K): N 124.090 124.090 121.816 2.274 RESID 113 (K): HA 3.854 3.854 4.095 -0.241 RESID 113 (K): CA 60.416 60.416 58.948 1.468 RESID 113 (K): CB 33.219 33.219 32.214 1.005 RESID 113 (K): H 8.335 8.335 7.305 1.030 RESID 114 (I): N 120.457 120.457 119.581 0.876 RESID 114 (I): HA 3.145 3.145 3.648 -0.503 RESID 114 (I): CA 65.550 65.550 63.314 2.236 RESID 114 (I): CB 37.402 37.402 36.202 1.200 RESID 114 (I): H 8.042 8.042 7.845 0.197 RESID 115 (A): N 121.066 121.066 122.744 -1.678 RESID 115 (A): HA 3.219 3.219 3.932 -0.713 RESID 115 (A): CA 54.940 54.940 55.403 -0.463 RESID 115 (A): CB 16.345 16.345 17.503 -1.158 RESID 115 (A): H 8.208 8.208 8.084 0.124 RESID 116 (T): N 112.803 112.803 115.214 -2.411 RESID 116 (T): HA 3.808 3.808 4.150 -0.342 RESID 116 (T): CA 67.557 67.557 66.479 1.078 RESID 116 (T): CB 68.431 68.431 68.477 -0.046 RESID 116 (T): H 7.893 7.893 7.879 0.014 RESID 117 (S): N 115.935 115.935 115.295 0.640 RESID 117 (S): HA 4.070 4.070 4.342 -0.272 RESID 117 (S): CA 61.879 61.879 61.019 0.860 RESID 117 (S): CB 62.907 62.907 63.160 -0.253 RESID 117 (S): H 7.139 7.139 7.783 -0.644 RESID 118 (L): N 123.462 123.462 123.455 0.007 RESID 118 (L): HA 3.596 3.596 3.839 -0.243 RESID 118 (L): CA 58.014 58.014 57.584 0.430 RESID 118 (L): CB 41.687 41.687 42.181 -0.494 RESID 118 (L): H 7.844 7.844 7.816 0.028 RESID 119 (F): N 110.270 110.270 112.796 -2.526 RESID 119 (F): HA 4.721 4.721 4.736 -0.015 RESID 119 (F): CA 58.698 58.698 57.702 0.996 RESID 119 (F): CB 38.838 38.838 37.840 0.998 RESID 119 (F): H 6.878 6.878 8.457 -1.579 RESID 120 (E): N 123.135 123.135 119.838 3.297 RESID 120 (E): HA 4.016 4.016 4.192 -0.176 RESID 120 (E): CA 59.532 59.532 58.584 0.948 RESID 120 (E): CB 29.337 29.337 29.747 -0.410 RESID 120 (E): H 7.551 7.551 7.558 -0.007 RESID 121 (S): N 107.983 107.983 114.066 -6.083 RESID 121 (S): HA 4.522 4.522 4.375 0.147 RESID 121 (S): CA 57.342 57.342 59.154 -1.812 RESID 121 (S): CB 63.353 63.353 64.029 -0.676 RESID 121 (S): H 7.712 7.712 8.392 -0.680 RESID 122 (G): N 110.748 110.748 108.252 2.496 RESID 122 (G): CA 44.419 44.419 45.042 -0.623 RESID 122 (G): H 7.317 7.317 7.739 -0.422 RESID 123 (I): N 117.061 117.061 119.479 -2.418 RESID 123 (I): HA 3.724 3.724 4.307 -0.583 RESID 123 (I): CA 61.383 61.383 60.219 1.164 RESID 123 (I): CB 40.588 40.588 40.692 -0.104 RESID 123 (I): H 7.963 7.963 8.107 -0.144 RESID 124 (N): N 117.915 117.915 120.664 -2.749 RESID 124 (N): HA 4.204 4.204 4.806 -0.602 RESID 124 (N): CA 51.886 51.886 52.598 -0.712 RESID 124 (N): CB 39.033 39.033 40.459 -1.427 RESID 124 (N): H 6.434 6.434 7.721 -1.287 RESID 125 (W): N 119.673 119.673 123.163 -3.490 RESID 125 (W): HA 4.470 4.470 4.559 -0.089 RESID 125 (W): CA 61.257 61.257 60.759 0.498 RESID 125 (W): CB 30.287 30.287 29.911 0.376 RESID 125 (W): H 8.824 8.824 9.069 -0.245 RESID 126 (G): N 107.516 107.516 106.308 1.208 RESID 126 (G): CA 48.294 48.294 47.561 0.733 RESID 126 (G): H 9.118 9.118 8.229 0.889 RESID 127 (R): N 119.610 119.610 121.716 -2.106 RESID 127 (R): HA 3.742 3.742 4.007 -0.265 RESID 127 (R): CA 59.551 59.551 58.895 0.656 RESID 127 (R): CB 31.163 31.163 29.827 1.336 RESID 127 (R): H 8.616 8.616 8.323 0.293 RESID 128 (V): N 120.289 120.289 120.104 0.185 RESID 128 (V): HA 3.662 3.662 4.062 -0.400 RESID 128 (V): CA 68.387 68.387 66.171 2.216 RESID 128 (V): CB 31.127 31.127 31.191 -0.064 RESID 128 (V): H 7.762 7.762 8.069 -0.307 RESID 129 (V): N 119.577 119.577 118.151 1.426 RESID 129 (V): HA 3.449 3.449 3.686 -0.237 RESID 129 (V): CA 67.772 67.772 65.758 2.014 RESID 129 (V): CB 30.918 30.918 30.038 0.880 RESID 129 (V): H 8.433 8.433 8.184 0.249 RESID 130 (A): N 123.330 123.330 123.340 -0.010 RESID 130 (A): HA 4.069 4.069 4.058 0.011 RESID 130 (A): CA 54.978 54.978 55.260 -0.282 RESID 130 (A): CB 17.446 17.446 18.310 -0.864 RESID 130 (A): H 8.766 8.766 8.205 0.561 RESID 131 (L): N 120.040 120.040 119.956 0.084 RESID 131 (L): HA 3.961 3.961 4.606 -0.645 RESID 131 (L): CA 58.353 58.353 58.474 -0.121 RESID 131 (L): CB 40.750 40.750 42.453 -1.703 RESID 131 (L): H 8.178 8.178 8.081 0.097 RESID 132 (L): N 119.150 119.150 117.588 1.562 RESID 132 (L): HA 3.952 3.952 4.244 -0.292 RESID 132 (L): CA 58.620 58.620 57.648 0.973 RESID 132 (L): CB 38.835 38.835 40.572 -1.737 RESID 132 (L): H 7.927 7.927 7.586 0.341 RESID 133 (G): N 107.066 107.066 108.236 -1.170 RESID 133 (G): CA 48.339 48.339 47.657 0.682 RESID 133 (G): H 8.752 8.752 8.301 0.451 RESID 134 (F): N 123.521 123.521 121.488 2.033 RESID 134 (F): HA 4.601 4.601 4.535 0.066 RESID 134 (F): CA 59.884 59.884 58.587 1.297 RESID 134 (F): CB 38.622 38.622 38.323 0.299 RESID 134 (F): H 8.606 8.606 8.498 0.108 RESID 135 (G): N 106.412 106.412 109.190 -2.778 RESID 135 (G): CA 47.731 47.731 47.158 0.573 RESID 135 (G): H 8.715 8.715 7.663 1.052 RESID 136 (Y): N 121.461 121.461 123.448 -1.987 RESID 136 (Y): HA 4.116 4.116 4.250 -0.134 RESID 136 (Y): CA 61.564 61.564 61.872 -0.308 RESID 136 (Y): CB 38.469 38.469 38.818 -0.349 RESID 136 (Y): H 8.809 8.809 8.020 0.789 RESID 137 (R): N 117.518 117.518 119.652 -2.134 RESID 137 (R): HA 3.647 3.647 4.130 -0.483 RESID 137 (R): CA 58.904 58.904 59.060 -0.156 RESID 137 (R): CB 29.189 29.189 29.756 -0.567 RESID 137 (R): H 8.646 8.646 7.810 0.836 RESID 138 (L): N 121.658 121.658 119.193 2.465 RESID 138 (L): HA 3.905 3.905 4.070 -0.165 RESID 138 (L): CA 58.454 58.454 58.332 0.122 RESID 138 (L): CB 41.801 41.801 42.073 -0.272 RESID 138 (L): H 9.065 9.065 8.567 0.498 RESID 139 (A): N 120.012 120.012 120.587 -0.575 RESID 139 (A): HA 4.004 4.004 3.551 0.453 RESID 139 (A): CA 55.174 55.174 54.457 0.717 RESID 139 (A): CB 17.943 17.943 18.065 -0.122 RESID 139 (A): H 8.237 8.237 7.651 0.586 RESID 140 (L): N 119.522 119.522 120.468 -0.946 RESID 140 (L): HA 4.000 4.000 4.120 -0.120 RESID 140 (L): CA 57.805 57.805 57.823 -0.018 RESID 140 (L): CB 42.324 42.324 41.625 0.699 RESID 140 (L): H 8.191 8.191 8.092 0.099 RESID 141 (H): N 117.834 117.834 118.784 -0.950 RESID 141 (H): HA 4.183 4.183 4.307 -0.124 RESID 141 (H): CA 60.960 60.960 60.035 0.925 RESID 141 (H): CB 31.708 31.708 30.192 1.516 RESID 141 (H): H 8.253 8.253 8.292 -0.039 RESID 142 (V): N 113.700 113.700 114.779 -1.079 RESID 142 (V): HA 3.887 3.887 4.156 -0.269 RESID 142 (V): CA 65.948 65.948 63.790 2.158 RESID 142 (V): CB 30.264 30.264 31.768 -1.504 RESID 142 (V): H 8.455 8.455 7.183 1.272 RESID 143 (Y): N 123.307 123.307 122.765 0.542 RESID 143 (Y): HA 4.320 4.320 4.205 0.115 RESID 143 (Y): CA 61.934 61.934 61.857 0.077 RESID 143 (Y): CB 38.779 38.779 38.441 0.338 RESID 143 (Y): H 7.750 7.750 8.497 -0.747 RESID 144 (Q): N 118.560 118.560 118.694 -0.134 RESID 144 (Q): HA 3.686 3.686 3.864 -0.178 RESID 144 (Q): CA 58.055 58.055 58.887 -0.832 RESID 144 (Q): CB 27.859 27.859 28.372 -0.513 RESID 144 (Q): H 8.486 8.486 8.389 0.097 RESID 145 (H): N 114.312 114.312 115.730 -1.418 RESID 145 (H): HA 4.330 4.330 4.487 -0.157 RESID 145 (H): CA 56.178 56.178 57.137 -0.959 RESID 145 (H): CB 27.751 27.751 30.664 -2.913 RESID 145 (H): H 7.350 7.350 7.537 -0.187 RESID 146 (G): N 106.537 106.537 107.095 -0.558 RESID 146 (G): CA 45.715 45.715 44.880 0.835 RESID 146 (G): H 7.471 7.471 7.822 -0.351 RESID 147 (L): N 123.302 123.302 124.128 -0.826 RESID 147 (L): HA 4.496 4.496 4.906 -0.410 RESID 147 (L): CA 54.259 54.259 56.299 -2.040 RESID 147 (L): CB 41.033 41.033 42.720 -1.687 RESID 147 (L): H 7.933 7.933 8.674 -0.741 RESID 148 (T): HA 4.523 4.523 4.391 0.132 RESID 148 (T): CA 61.027 61.027 62.581 -1.554 RESID 148 (T): CB 70.359 70.359 68.284 2.075 RESID 149 (G): CA 47.016 47.016 44.625 2.391 RESID 149 (G): H 8.458 8.458 7.994 0.464 RESID 150 (F): N 123.408 123.408 121.783 1.625 RESID 150 (F): HA 4.555 4.555 4.655 -0.100 RESID 150 (F): CA 57.964 57.964 58.835 -0.871 RESID 150 (F): CB 42.911 42.911 39.975 2.936 RESID 150 (F): H 9.331 9.331 8.639 0.692 RESID 151 (L): N 123.032 123.032 119.576 3.456 RESID 151 (L): HA 3.859 3.859 3.850 0.009 RESID 151 (L): CA 58.454 58.454 58.770 -0.316 RESID 151 (L): CB 40.948 40.948 40.188 0.760 RESID 151 (L): H 8.470 8.470 7.912 0.558 RESID 152 (G): N 108.386 108.386 106.231 2.155 RESID 152 (G): CA 46.676 46.676 46.838 -0.162 RESID 152 (G): H 8.577 8.577 8.287 0.290 RESID 153 (Q): N 122.055 122.055 121.080 0.975 RESID 153 (Q): HA 3.532 3.532 3.579 -0.047 RESID 153 (Q): CA 57.844 57.844 58.802 -0.958 RESID 153 (Q): CB 26.442 26.442 28.209 -1.767 RESID 153 (Q): H 7.106 7.106 7.766 -0.660 RESID 154 (V): N 116.706 116.706 119.786 -3.080 RESID 154 (V): HA 2.428 2.428 3.616 -1.188 RESID 154 (V): CA 66.089 66.089 66.530 -0.441 RESID 154 (V): CB 31.463 31.463 31.339 0.124 RESID 154 (V): H 7.033 7.033 8.481 -1.448 RESID 155 (T): N 114.165 114.165 116.256 -2.091 RESID 155 (T): HA 3.317 3.317 2.831 0.486 RESID 155 (T): CA 67.050 67.050 66.346 0.704 RESID 155 (T): CB 68.307 68.307 68.094 0.213 RESID 155 (T): H 7.860 7.860 7.828 0.032 RESID 156 (R): N 119.890 119.890 120.245 -0.355 RESID 156 (R): HA 3.769 3.769 3.929 -0.160 RESID 156 (R): CA 58.769 58.769 58.528 0.241 RESID 156 (R): CB 28.693 28.693 29.276 -0.584 RESID 156 (R): H 7.019 7.019 7.801 -0.782 RESID 157 (F): N 118.242 118.242 119.875 -1.633 RESID 157 (F): HA 4.426 4.426 4.352 0.074 RESID 157 (F): CA 56.928 56.928 61.498 -4.570 RESID 157 (F): CB 35.794 35.794 38.300 -2.506 RESID 157 (F): H 8.030 8.030 8.195 -0.165 RESID 158 (V): N 118.961 118.961 119.312 -0.351 RESID 158 (V): HA 3.425 3.425 4.515 -1.090 RESID 158 (V): CA 67.288 67.288 67.921 -0.633 RESID 158 (V): CB 31.554 31.554 31.896 -0.342 RESID 158 (V): H 7.607 7.607 8.624 -1.017 RESID 159 (V): N 119.773 119.773 119.571 0.202 RESID 159 (V): HA 3.358 3.358 3.675 -0.317 RESID 159 (V): CA 67.570 67.570 65.341 2.229 RESID 159 (V): CB 32.355 32.355 30.967 1.388 RESID 159 (V): H 8.039 8.039 7.671 0.368 RESID 160 (D): N 118.382 118.382 121.713 -3.331 RESID 160 (D): HA 4.293 4.293 4.268 0.025 RESID 160 (D): CA 57.567 57.567 57.659 -0.092 RESID 160 (D): CB 41.474 41.474 40.796 0.678 RESID 160 (D): H 8.752 8.752 8.224 0.528 RESID 161 (F): N 119.972 119.972 116.863 3.109 RESID 161 (F): HA 4.175 4.175 4.559 -0.384 RESID 161 (F): CA 62.688 62.688 59.663 3.025 RESID 161 (F): CB 39.789 39.789 39.250 0.539 RESID 161 (F): H 8.558 8.558 8.197 0.361 RESID 162 (M): N 116.261 116.261 121.041 -4.780 RESID 162 (M): HA 3.702 3.702 3.217 0.485 RESID 162 (M): CA 59.342 59.342 58.554 0.788 RESID 162 (M): CB 32.081 32.081 32.141 -0.060 RESID 162 (M): H 8.597 8.597 7.523 1.074 RESID 163 (L): N 119.069 119.069 113.721 5.348 RESID 163 (L): HA 3.952 3.952 4.035 -0.084 RESID 163 (L): CA 57.856 57.856 55.372 2.484 RESID 163 (L): CB 42.236 42.236 41.598 0.638 RESID 163 (L): H 8.291 8.291 7.477 0.814 RESID 164 (H): N 113.591 113.591 115.556 -1.965 RESID 164 (H): HA 4.430 4.430 4.742 -0.312 RESID 164 (H): CA 57.289 57.289 55.671 1.618 RESID 164 (H): CB 28.766 28.766 30.015 -1.249 RESID 164 (H): H 8.111 8.111 7.524 0.587 RESID 165 (H): N 115.730 115.730 118.279 -2.549 RESID 165 (H): HA 4.602 4.602 4.779 -0.177 RESID 165 (H): CA 54.752 54.752 55.976 -1.224 RESID 165 (H): CB 26.766 26.766 30.529 -3.763 RESID 165 (H): H 7.789 7.789 7.762 0.027 RESID 166 (C): N 109.533 109.533 116.757 -7.224 RESID 166 (C): HA 4.274 4.274 4.108 0.166 RESID 166 (C): CA 61.452 61.452 60.693 0.759 RESID 166 (C): CB 25.215 25.215 26.324 -1.109 RESID 166 (C): H 7.761 7.761 8.642 -0.881 RESID 167 (I): N 119.980 119.980 120.149 -0.169 RESID 167 (I): HA 3.563 3.563 3.804 -0.241 RESID 167 (I): CA 62.212 62.212 62.756 -0.544 RESID 167 (I): CB 35.969 35.969 36.387 -0.418 RESID 167 (I): H 7.574 7.574 7.534 0.040 RESID 168 (A): N 121.737 121.737 123.318 -1.581 RESID 168 (A): HA 3.775 3.775 3.856 -0.081 RESID 168 (A): CA 55.082 55.082 55.710 -0.628 RESID 168 (A): CB 16.505 16.505 18.082 -1.577 RESID 168 (A): H 7.935 7.935 7.529 0.406 RESID 169 (R): N 118.369 118.369 117.981 0.388 RESID 169 (R): HA 3.550 3.550 3.979 -0.429 RESID 169 (R): CA 59.581 59.581 58.309 1.272 RESID 169 (R): CB 29.380 29.380 29.119 0.261 RESID 169 (R): H 7.936 7.936 8.422 -0.486 RESID 170 (W): N 121.173 121.173 121.810 -0.637 RESID 170 (W): HA 3.763 3.763 4.212 -0.449 RESID 170 (W): CA 62.080 62.080 60.860 1.220 RESID 170 (W): CB 29.423 29.423 29.140 0.283 RESID 170 (W): H 7.259 7.259 7.319 -0.060 RESID 171 (I): N 117.994 117.994 118.619 -0.625 RESID 171 (I): HA 2.864 2.864 2.976 -0.112 RESID 171 (I): CA 65.347 65.347 64.776 0.571 RESID 171 (I): CB 37.781 37.781 37.522 0.259 RESID 171 (I): H 8.074 8.074 8.269 -0.195 RESID 172 (A): N 123.588 123.588 120.862 2.726 RESID 172 (A): HA 3.506 3.506 3.872 -0.366 RESID 172 (A): CA 55.685 55.685 54.916 0.769 RESID 172 (A): CB 17.050 17.050 18.303 -1.253 RESID 172 (A): H 8.511 8.511 7.887 0.624 RESID 173 (Q): N 117.382 117.382 116.006 1.376 RESID 173 (Q): HA 3.854 3.854 3.973 -0.119 RESID 173 (Q): CA 57.904 57.904 57.541 0.363 RESID 173 (Q): CB 28.141 28.141 28.714 -0.573 RESID 173 (Q): H 7.898 7.898 7.594 0.304 RESID 174 (R): N 116.800 116.800 116.274 0.526 RESID 174 (R): HA 4.097 4.097 4.074 0.023 RESID 174 (R): CA 55.395 55.395 55.757 -0.362 RESID 174 (R): CB 29.652 29.652 30.149 -0.497 RESID 174 (R): H 6.984 6.984 7.416 -0.432 RESID 175 (G): N 104.194 104.194 105.657 -1.463 RESID 175 (G): CA 44.340 44.340 44.634 -0.294 RESID 175 (G): H 7.418 7.418 7.077 0.341 RESID 176 (G): N 107.629 107.629 107.345 0.284 RESID 176 (G): CA 43.501 43.501 44.876 -1.375 RESID 176 (G): H 8.072 8.072 7.592 0.480 RESID 177 (W): N 117.887 117.887 121.495 -3.608 RESID 177 (W): HA 4.476 4.476 4.710 -0.234 RESID 177 (W): CA 61.083 61.083 59.886 1.197 RESID 177 (W): CB 30.927 30.927 29.508 1.419 RESID 177 (W): H 8.218 8.218 8.858 -0.640 RESID 178 (V): N 112.929 112.929 118.448 -5.519 RESID 178 (V): HA 3.688 3.688 3.961 -0.273 RESID 178 (V): CA 64.680 64.680 64.035 0.645 RESID 178 (V): CB 31.057 31.057 30.894 0.163 RESID 178 (V): H 8.284 8.284 7.893 0.391 RESID 179 (A): N 125.101 125.101 122.322 2.779 RESID 179 (A): HA 4.009 4.009 4.451 -0.442 RESID 179 (A): CA 54.344 54.344 52.983 1.361 RESID 179 (A): CB 18.555 18.555 18.841 -0.286 RESID 179 (A): H 7.670 7.670 7.898 -0.228 RESID 180 (A): N 119.081 119.081 122.159 -3.078 RESID 180 (A): HA 3.293 3.293 3.598 -0.305 RESID 180 (A): CA 52.783 52.783 53.873 -1.090 RESID 180 (A): CB 18.113 18.113 17.942 0.171 RESID 180 (A): H 8.058 8.058 7.441 0.617 RESID 181 (L): N 114.169 114.169 114.392 -0.223 RESID 181 (L): HA 3.911 3.911 4.121 -0.210 RESID 181 (L): CA 56.128 56.128 56.516 -0.388 RESID 181 (L): CB 40.955 40.955 41.381 -0.426 RESID 181 (L): H 7.342 7.342 8.035 -0.693 RESID 182 (N): N 115.061 115.061 117.426 -2.365 RESID 182 (N): HA 4.743 4.743 4.773 -0.030 RESID 182 (N): CA 52.508 52.508 53.063 -0.555 RESID 182 (N): CB 39.091 39.091 38.529 0.562 RESID 182 (N): H 7.289 7.289 7.513 -0.224 RESID 183 (L): N 119.889 119.889 119.017 0.872 RESID 183 (L): HA 4.125 4.125 4.585 -0.460 RESID 183 (L): CA 55.201 55.201 53.963 1.238 RESID 183 (L): CB 42.174 42.174 44.307 -2.134 RESID 183 (L): H 7.148 7.148 7.469 -0.321 RESID 184 (G): N 107.883 107.883 110.752 -2.869 RESID 184 (G): CA 45.256 45.256 47.001 -1.744 RESID 184 (G): H 8.486 8.486 8.654 -0.168 RESID 185 (N): N 118.093 118.093 123.726 -5.633 RESID 185 (N): HA 4.755 4.755 4.686 0.069 RESID 185 (N): CA 52.812 52.812 53.030 -0.218 RESID 185 (N): CB 39.297 39.297 39.008 0.289 RESID 185 (N): H 8.074 8.074 8.625 -0.551 N HA C CA CB H RESID 20 (P): ----- -0.253 ----- 0.545 -0.343 ----- RESID 21 (S): 1.707 -0.078 ----- 0.191 -0.068 -0.040 RESID 22 (A): 1.796 -0.209 ----- 0.232 -0.749 -0.040 RESID 23 (S): -0.871 -0.515 ----- 1.368 -1.009 -0.237 RESID 24 (E): 1.476 -0.364 ----- -0.015 0.743 -0.316 RESID 25 (E): -0.205 -0.230 ----- 0.445 0.474 -0.354 RESID 26 (Q): 1.881 -0.298 ----- -0.067 0.235 0.038 RESID 27 (V): -2.796 0.235 ----- -0.337 0.030 -0.110 RESID 28 (A): 1.209 0.090 ----- 0.922 0.308 0.251 RESID 29 (Q): -0.245 0.211 ----- 0.017 -0.143 0.127 RESID 30 (D): 3.126 -0.036 ----- 0.240 1.629 0.699 RESID 31 (T): -2.241 0.167 ----- -0.803 -0.339 -0.047 RESID 32 (E): 0.094 -0.264 ----- 1.542 0.254 -0.256 RESID 33 (E): -2.882 -0.066 ----- -0.531 0.025 -0.384 RESID 34 (V): 0.233 -0.563 ----- 1.589 1.061 -0.267 RESID 35 (F): -3.381 0.175 ----- -0.587 0.115 0.589 RESID 36 (R): -2.384 -0.487 ----- -0.482 -0.736 -0.062 RESID 37 (S): -2.911 -0.198 ----- -0.309 0.500 -0.379 RESID 38 (Y): -2.602 -0.330 ----- 0.407 0.677 0.691 RESID 39 (V): -2.989 -0.056 ----- 1.410 0.383 0.477 RESID 40 (F): -2.108 -0.138 ----- 0.242 0.644 -0.603 RESID 41 (Y): -1.820 -0.080 ----- 3.491 -0.385 0.336 RESID 42 (R): 2.120 -0.198 ----- -1.486 -3.108 0.989 RESID 43 (H): 0.784 -0.061 ----- 0.952 -1.664 -0.177 RESID 44 (Q): -0.991 -0.177 ----- -0.400 0.976 -0.220 RESID 45 (Q): 0.273 -0.301 ----- -0.531 -0.727 0.440 RESID 46 (E): 0.031 -0.042 ----- 0.123 0.273 0.128 RESID 47 (Q): -1.305 -0.190 ----- -1.464 -0.175 -0.772 RESID 48 (E): 0.792 -0.097 ----- -0.860 -0.480 0.106 RESID 49 (A): -1.374 -0.003 ----- -0.179 -0.215 -0.263 RESID 50 (E): -0.685 -0.262 ----- 1.378 -1.424 0.324 RESID 51 (G): 1.340 ----- ----- 0.798 ----- -0.486 RESID 52 (V): 0.631 -0.560 ----- 2.029 -1.221 0.037 RESID 53 (A): 3.565 -0.346 ----- 0.652 0.363 -0.261 RESID 54 (A): 0.337 0.005 ----- -1.587 0.061 -0.179 RESID 55 (P): ----- -0.182 ----- -0.214 -1.053 ----- RESID 56 (A): 5.449 0.227 ----- ----- 1.880 -0.014 RESID 57 (D): 2.084 -0.328 ----- -0.176 -0.037 -0.383 RESID 58 (P): ----- -0.461 ----- 0.734 1.099 ----- RESID 59 (E): ----- 0.010 ----- -0.473 -2.077 ----- RESID 60 (M): ----- -0.356 ----- -1.191 -0.478 -1.652 RESID 61 (V): -2.506 0.210 ----- -0.369 -0.080 -0.994 RESID 62 (T): -1.957 0.315 ----- -2.004 0.434 -0.574 RESID 63 (L): 0.276 -0.332 ----- 0.754 0.403 -1.158 RESID 64 (P): ----- -0.209 ----- 0.141 0.567 ----- RESID 65 (L): -1.268 -0.148 ----- -0.339 -0.050 0.006 RESID 66 (Q): 1.009 -0.560 ----- 0.008 -0.621 -0.031 RESID 67 (P): ----- -0.304 ----- 0.532 0.005 ----- RESID 68 (S): -1.295 -0.128 ----- -0.194 -0.440 -0.013 RESID 69 (S): -0.167 -0.317 ----- -0.278 -0.831 0.127 RESID 70 (T): 2.191 -0.237 ----- 1.271 -0.221 -0.026 RESID 71 (M): -2.025 0.263 ----- -0.144 1.129 0.286 RESID 72 (G): 2.282 ----- ----- -0.397 ----- -0.212 RESID 73 (Q): 0.795 -0.382 ----- -0.019 -0.058 0.260 RESID 74 (V): -0.532 -0.253 ----- 0.345 0.286 0.683 RESID 75 (G): -0.898 ----- ----- 1.253 ----- 0.010 RESID 76 (R): -2.324 -0.764 ----- 0.061 -0.153 0.262 RESID 77 (Q): -1.206 -0.150 ----- -0.072 -0.745 0.096 RESID 78 (L): -3.432 0.138 ----- -0.721 -0.526 -0.033 RESID 79 (A): 0.863 -0.189 ----- 0.146 -0.534 -0.249 RESID 80 (I): -0.555 0.087 ----- -0.966 -0.047 0.266 RESID 81 (I): ----- 0.055 ----- -0.113 0.152 -0.244 RESID 82 (G): ----- ----- ----- 0.916 ----- -0.488 RESID 83 (D): -3.275 -0.083 ----- 0.028 0.644 -0.406 RESID 84 (D): -2.522 -0.255 ----- -0.019 0.302 0.303 RESID 85 (I): 0.817 -0.107 ----- -0.715 0.446 -0.276 RESID 86 (N): -0.978 -0.012 ----- -0.123 -0.969 0.414 RESID 87 (R): 0.308 0.076 ----- -0.057 -0.122 0.309 RESID 88 (R): -1.760 -0.049 ----- -1.278 -0.367 -0.503 RESID 89 (Y): 1.561 -0.033 ----- 1.804 2.353 -0.501 RESID 90 (D): ----- 0.261 ----- 1.310 -0.382 0.847 RESID 91 (S): -0.646 -0.255 ----- -0.200 -0.824 0.619 RESID 92 (E): 1.285 -0.124 ----- 0.118 0.449 -0.550 RESID 93 (F): ----- -0.276 ----- 0.734 -1.607 -0.266 RESID 94 (Q): -0.498 -0.053 ----- 0.724 0.067 -0.327 RESID 95 (T): -0.809 -0.151 ----- -0.268 -0.311 0.244 RESID 96 (M): 2.896 0.183 ----- 2.050 1.173 0.399 RESID 97 (L): -1.976 -0.124 ----- -0.070 0.481 0.209 RESID 98 (Q): 0.065 -0.162 ----- 0.001 -1.128 -0.138 RESID 99 (H): -1.322 0.126 ----- 0.227 -1.561 -0.107 RESID 100 (L): 0.816 -0.163 ----- -0.111 0.043 0.394 RESID 101 (Q): -4.636 -0.139 ----- -0.090 0.892 -0.052 RESID 102 (P): ----- 0.279 ----- -0.519 -0.923 ----- RESID 103 (T): 3.340 -0.153 ----- -0.832 1.838 1.373 RESID 104 (A): -2.428 -0.871 ----- 0.629 -0.919 0.089 RESID 105 (E): -3.338 -0.214 ----- 0.311 -0.577 0.089 RESID 106 (N): -2.199 0.493 ----- -0.343 1.311 -0.844 RESID 107 (A): -2.913 -0.128 ----- 1.186 -0.270 0.617 RESID 108 (Y): 1.207 -0.871 ----- 0.421 -0.047 0.844 RESID 109 (E): 2.576 -0.011 ----- 0.603 0.445 0.803 RESID 110 (Y): 0.089 0.076 ----- -0.254 -1.802 0.811 RESID 111 (F): -2.427 -0.270 ----- 1.317 0.378 0.298 RESID 112 (T): 0.967 0.092 ----- 0.899 0.402 -0.198 RESID 113 (K): 2.274 -0.241 ----- 1.468 1.005 1.030 RESID 114 (I): 0.876 -0.503 ----- 2.236 1.200 0.197 RESID 115 (A): -1.678 -0.713 ----- -0.463 -1.158 0.124 RESID 116 (T): -2.411 -0.342 ----- 1.078 -0.046 0.014 RESID 117 (S): 0.640 -0.272 ----- 0.860 -0.253 -0.644 RESID 118 (L): 0.007 -0.243 ----- 0.430 -0.494 0.028 RESID 119 (F): -2.526 -0.015 ----- 0.996 0.998 -1.579 RESID 120 (E): 3.297 -0.176 ----- 0.948 -0.410 -0.007 RESID 121 (S): -6.083 0.147 ----- -1.812 -0.676 -0.680 RESID 122 (G): 2.496 ----- ----- -0.623 ----- -0.422 RESID 123 (I): -2.418 -0.583 ----- 1.164 -0.104 -0.144 RESID 124 (N): -2.749 -0.602 ----- -0.712 -1.427 -1.287 RESID 125 (W): -3.490 -0.089 ----- 0.498 0.376 -0.245 RESID 126 (G): 1.208 ----- ----- 0.733 ----- 0.889 RESID 127 (R): -2.106 -0.265 ----- 0.656 1.336 0.293 RESID 128 (V): 0.185 -0.400 ----- 2.216 -0.064 -0.307 RESID 129 (V): 1.426 -0.237 ----- 2.014 0.880 0.249 RESID 130 (A): -0.010 0.011 ----- -0.282 -0.864 0.561 RESID 131 (L): 0.084 -0.645 ----- -0.121 -1.703 0.097 RESID 132 (L): 1.562 -0.292 ----- 0.973 -1.737 0.341 RESID 133 (G): -1.170 ----- ----- 0.682 ----- 0.451 RESID 134 (F): 2.033 0.066 ----- 1.297 0.299 0.108 RESID 135 (G): -2.778 ----- ----- 0.573 ----- 1.052 RESID 136 (Y): -1.987 -0.134 ----- -0.308 -0.349 0.789 RESID 137 (R): -2.134 -0.483 ----- -0.156 -0.567 0.836 RESID 138 (L): 2.465 -0.165 ----- 0.122 -0.272 0.498 RESID 139 (A): -0.575 0.453 ----- 0.717 -0.122 0.586 RESID 140 (L): -0.946 -0.120 ----- -0.018 0.699 0.099 RESID 141 (H): -0.950 -0.124 ----- 0.925 1.516 -0.039 RESID 142 (V): -1.079 -0.269 ----- 2.158 -1.504 1.272 RESID 143 (Y): 0.542 0.115 ----- 0.077 0.338 -0.747 RESID 144 (Q): -0.134 -0.178 ----- -0.832 -0.513 0.097 RESID 145 (H): -1.418 -0.157 ----- -0.959 -2.913 -0.187 RESID 146 (G): -0.558 ----- ----- 0.835 ----- -0.351 RESID 147 (L): -0.826 -0.410 ----- -2.040 -1.687 -0.741 RESID 148 (T): ----- 0.132 ----- -1.554 2.075 ----- RESID 149 (G): ----- ----- ----- 2.391 ----- 0.464 RESID 150 (F): 1.625 -0.100 ----- -0.871 2.936 0.692 RESID 151 (L): 3.456 0.009 ----- -0.316 0.760 0.558 RESID 152 (G): 2.155 ----- ----- -0.162 ----- 0.290 RESID 153 (Q): 0.975 -0.047 ----- -0.958 -1.767 -0.660 RESID 154 (V): -3.080 -1.188 ----- -0.441 0.124 -1.448 RESID 155 (T): -2.091 0.486 ----- 0.704 0.213 0.032 RESID 156 (R): -0.355 -0.160 ----- 0.241 -0.584 -0.782 RESID 157 (F): -1.633 0.074 ----- -4.570 -2.506 -0.165 RESID 158 (V): -0.351 -1.090 ----- -0.633 -0.342 -1.017 RESID 159 (V): 0.202 -0.317 ----- 2.229 1.388 0.368 RESID 160 (D): -3.331 0.025 ----- -0.092 0.678 0.528 RESID 161 (F): 3.109 -0.384 ----- 3.025 0.539 0.361 RESID 162 (M): -4.780 0.485 ----- 0.788 -0.060 1.074 RESID 163 (L): 5.348 -0.084 ----- 2.484 0.638 0.814 RESID 164 (H): -1.965 -0.312 ----- 1.618 -1.249 0.587 RESID 165 (H): -2.549 -0.177 ----- -1.224 -3.763 0.027 RESID 166 (C): -7.224 0.166 ----- 0.759 -1.109 -0.881 RESID 167 (I): -0.169 -0.241 ----- -0.544 -0.418 0.040 RESID 168 (A): -1.581 -0.081 ----- -0.628 -1.577 0.406 RESID 169 (R): 0.388 -0.429 ----- 1.272 0.261 -0.486 RESID 170 (W): -0.637 -0.449 ----- 1.220 0.283 -0.060 RESID 171 (I): -0.625 -0.112 ----- 0.571 0.259 -0.195 RESID 172 (A): 2.726 -0.366 ----- 0.769 -1.253 0.624 RESID 173 (Q): 1.376 -0.119 ----- 0.363 -0.573 0.304 RESID 174 (R): 0.526 0.023 ----- -0.362 -0.497 -0.432 RESID 175 (G): -1.463 ----- ----- -0.294 ----- 0.341 RESID 176 (G): 0.284 ----- ----- -1.375 ----- 0.480 RESID 177 (W): -3.608 -0.234 ----- 1.197 1.419 -0.640 RESID 178 (V): -5.519 -0.273 ----- 0.645 0.163 0.391 RESID 179 (A): 2.779 -0.442 ----- 1.361 -0.286 -0.228 RESID 180 (A): -3.078 -0.305 ----- -1.090 0.171 0.617 RESID 181 (L): -0.223 -0.210 ----- -0.388 -0.426 -0.693 RESID 182 (N): -2.365 -0.030 ----- -0.555 0.562 -0.224 RESID 183 (L): 0.872 -0.460 ----- 1.238 -2.134 -0.321 RESID 184 (G): -2.869 ----- ----- -1.744 ----- -0.168 RESID 185 (N): -5.633 0.069 ----- -0.218 0.289 -0.551 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 153 Average Difference: 0.508 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 181 Average Difference: 0.116 +/- 0.313 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: 1.074 ppm Count: 166 Average Difference: -0.205 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 153 Average Difference: 0.132 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 159 Average Difference: -0.017 +/- 0.542 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.527 -0.693 RESID 19 (L): HA 4.523 4.523 4.759 -0.236 RESID 19 (L): CA 52.690 52.690 53.051 -0.361 RESID 19 (L): CB 41.808 41.808 42.253 -0.445 RESID 19 (L): H 8.080 8.080 8.018 0.062 RESID 20 (P): HA 4.353 4.353 4.432 -0.079 RESID 20 (P): CA 62.826 62.826 62.743 0.083 RESID 20 (P): CB 31.969 31.969 32.155 -0.186 RESID 21 (S): N 116.268 116.268 114.125 2.143 RESID 21 (S): HA 4.249 4.249 4.185 0.064 RESID 21 (S): CA 58.338 58.338 58.606 -0.268 RESID 21 (S): CB 63.856 63.856 63.624 0.232 RESID 21 (S): H 8.246 8.246 8.338 -0.092 RESID 22 (A): N 125.246 125.246 124.299 0.947 RESID 22 (A): HA 4.405 4.405 4.201 0.204 RESID 22 (A): CA 52.086 52.086 52.910 -0.824 RESID 22 (A): CB 19.582 19.582 19.341 0.241 RESID 22 (A): H 8.192 8.192 8.340 -0.148 RESID 23 (S): N 114.236 114.236 114.835 -0.599 RESID 23 (S): HA 4.469 4.469 4.647 -0.178 RESID 23 (S): CA 57.386 57.386 56.585 0.801 RESID 23 (S): CB 64.582 64.582 65.396 -0.814 RESID 23 (S): H 8.081 8.081 8.143 -0.062 RESID 24 (E): N 124.005 124.005 123.068 0.937 RESID 24 (E): HA 3.534 3.534 3.877 -0.343 RESID 24 (E): CA 59.772 59.772 60.071 -0.299 RESID 24 (E): CB 29.798 29.798 29.030 0.768 RESID 24 (E): H 8.702 8.702 8.952 -0.250 RESID 25 (E): N 118.390 118.390 119.166 -0.776 RESID 25 (E): HA 3.796 3.796 3.941 -0.145 RESID 25 (E): CA 59.939 59.939 59.215 0.724 RESID 25 (E): CB 29.217 29.217 28.358 0.859 RESID 25 (E): H 8.559 8.559 8.844 -0.285 RESID 26 (Q): N 120.776 120.776 119.484 1.292 RESID 26 (Q): HA 3.916 3.916 4.199 -0.283 RESID 26 (Q): CA 58.343 58.343 58.204 0.139 RESID 26 (Q): CB 28.119 28.119 28.175 -0.056 RESID 26 (Q): H 7.764 7.764 7.719 0.045 RESID 27 (V): N 118.723 118.723 121.636 -2.913 RESID 27 (V): HA 3.933 3.933 3.740 0.193 RESID 27 (V): CA 66.285 66.285 66.804 -0.519 RESID 27 (V): CB 31.596 31.596 31.613 -0.017 RESID 27 (V): H 8.062 8.062 8.147 -0.085 RESID 28 (A): N 122.902 122.902 122.002 0.900 RESID 28 (A): HA 4.026 4.026 3.926 0.100 RESID 28 (A): CA 56.178 56.178 55.592 0.586 RESID 28 (A): CB 18.463 18.463 18.052 0.411 RESID 28 (A): H 8.412 8.412 8.209 0.203 RESID 29 (Q): N 117.996 117.996 118.830 -0.834 RESID 29 (Q): HA 4.084 4.084 4.224 -0.140 RESID 29 (Q): CA 59.063 59.063 58.772 0.291 RESID 29 (Q): CB 28.452 28.452 28.739 -0.287 RESID 29 (Q): H 7.900 7.900 7.885 0.015 RESID 30 (D): N 121.907 121.907 119.196 2.711 RESID 30 (D): HA 4.521 4.521 4.336 0.185 RESID 30 (D): CA 57.038 57.038 57.280 -0.242 RESID 30 (D): CB 41.939 41.939 40.316 1.623 RESID 30 (D): H 8.888 8.888 8.261 0.627 RESID 31 (T): N 114.861 114.861 116.613 -1.752 RESID 31 (T): HA 3.493 3.493 3.331 0.162 RESID 31 (T): CA 66.946 66.946 66.900 0.046 RESID 31 (T): CB 68.523 68.523 68.859 -0.336 RESID 31 (T): H 8.069 8.069 8.178 -0.109 RESID 32 (E): N 120.848 120.848 120.774 0.074 RESID 32 (E): HA 3.597 3.597 3.935 -0.338 RESID 32 (E): CA 60.899 60.899 59.481 1.418 RESID 32 (E): CB 28.963 28.963 28.856 0.107 RESID 32 (E): H 7.578 7.578 8.048 -0.470 RESID 33 (E): N 117.741 117.741 120.027 -2.286 RESID 33 (E): HA 3.938 3.938 4.024 -0.086 RESID 33 (E): CA 58.768 58.768 59.168 -0.400 RESID 33 (E): CB 29.708 29.708 29.561 0.147 RESID 33 (E): H 7.446 7.446 7.875 -0.429 RESID 34 (V): N 120.239 120.239 119.336 0.903 RESID 34 (V): HA 3.108 3.108 3.622 -0.514 RESID 34 (V): CA 66.979 66.979 65.829 1.150 RESID 34 (V): CB 31.884 31.884 30.657 1.226 RESID 34 (V): H 7.792 7.792 8.129 -0.337 RESID 35 (F): N 117.559 117.559 121.537 -3.978 RESID 35 (F): HA 4.209 4.209 3.989 0.220 RESID 35 (F): CA 61.592 61.592 61.949 -0.357 RESID 35 (F): CB 39.066 39.066 38.950 0.116 RESID 35 (F): H 8.895 8.895 8.411 0.484 RESID 36 (R): N 116.705 116.705 118.300 -1.595 RESID 36 (R): HA 3.555 3.555 3.514 0.041 RESID 36 (R): CA 59.906 59.906 59.262 0.644 RESID 36 (R): CB 29.654 29.654 29.664 -0.010 RESID 36 (R): H 8.182 8.182 8.172 0.010 RESID 37 (S): N 112.628 112.628 114.775 -2.147 RESID 37 (S): HA 4.122 4.122 4.170 -0.048 RESID 37 (S): CA 61.258 61.258 61.570 -0.312 RESID 37 (S): CB 63.089 63.089 63.121 -0.032 RESID 37 (S): H 7.845 7.845 8.149 -0.304 RESID 38 (Y): N 122.458 122.458 124.012 -1.554 RESID 38 (Y): HA 3.927 3.927 4.069 -0.142 RESID 38 (Y): CA 62.006 62.006 61.568 0.438 RESID 38 (Y): CB 38.892 38.892 38.640 0.252 RESID 38 (Y): H 8.793 8.793 8.118 0.675 RESID 39 (V): N 115.951 115.951 116.905 -0.954 RESID 39 (V): HA 3.209 3.209 3.427 -0.218 RESID 39 (V): CA 65.982 65.982 65.650 0.332 RESID 39 (V): CB 30.884 30.884 30.278 0.606 RESID 39 (V): H 8.348 8.348 7.998 0.350 RESID 40 (F): N 119.608 119.608 122.146 -2.538 RESID 40 (F): HA 3.915 3.915 4.129 -0.214 RESID 40 (F): CA 61.651 61.651 61.103 0.548 RESID 40 (F): CB 39.411 39.411 39.039 0.372 RESID 40 (F): H 7.596 7.596 7.948 -0.352 RESID 41 (Y): N 117.686 117.686 120.228 -2.542 RESID 41 (Y): HA 3.818 3.818 3.980 -0.162 RESID 41 (Y): CA 63.446 63.446 59.501 3.945 RESID 41 (Y): CB 37.528 37.528 38.073 -0.545 RESID 41 (Y): H 8.578 8.578 8.144 0.434 RESID 42 (R): N 121.382 121.382 118.885 2.497 RESID 42 (R): HA 3.581 3.581 3.842 -0.261 RESID 42 (R): CA 57.999 57.999 59.445 -1.446 RESID 42 (R): CB 26.992 26.992 29.794 -2.803 RESID 42 (R): H 8.784 8.784 8.019 0.765 RESID 43 (H): N 118.684 118.684 119.615 -0.931 RESID 43 (H): HA 4.291 4.291 4.473 -0.182 RESID 43 (H): CA 60.041 60.041 59.621 0.420 RESID 43 (H): CB 27.938 27.938 29.968 -2.030 RESID 43 (H): H 8.268 8.268 8.141 0.127 RESID 44 (Q): N 117.841 117.841 118.426 -0.585 RESID 44 (Q): HA 3.638 3.638 3.863 -0.225 RESID 44 (Q): CA 58.681 58.681 58.678 0.003 RESID 44 (Q): CB 28.977 28.977 28.196 0.781 RESID 44 (Q): H 7.722 7.722 7.826 -0.104 RESID 45 (Q): N 117.756 117.756 117.387 0.369 RESID 45 (Q): HA 3.932 3.932 3.988 -0.056 RESID 45 (Q): CA 57.923 57.923 58.786 -0.863 RESID 45 (Q): CB 28.039 28.039 28.681 -0.642 RESID 45 (Q): H 7.808 7.808 7.447 0.361 RESID 46 (E): N 119.876 119.876 119.316 0.560 RESID 46 (E): HA 3.951 3.951 3.905 0.046 RESID 46 (E): CA 58.956 58.956 59.131 -0.175 RESID 46 (E): CB 29.166 29.166 28.531 0.635 RESID 46 (E): H 7.781 7.781 8.301 -0.520 RESID 47 (Q): N 118.282 118.282 118.175 0.107 RESID 47 (Q): HA 3.800 3.800 4.259 -0.459 RESID 47 (Q): CA 57.892 57.892 58.121 -0.229 RESID 47 (Q): CB 28.662 28.662 28.281 0.381 RESID 47 (Q): H 7.775 7.775 7.646 0.129 RESID 48 (E): N 118.519 118.519 117.765 0.754 RESID 48 (E): HA 4.009 4.009 4.086 -0.077 RESID 48 (E): CA 57.586 57.586 57.468 0.118 RESID 48 (E): CB 28.922 28.922 29.602 -0.679 RESID 48 (E): H 7.721 7.721 8.153 -0.432 RESID 49 (A): N 121.657 121.657 122.343 -0.686 RESID 49 (A): HA 4.140 4.140 4.261 -0.121 RESID 49 (A): CA 53.389 53.389 53.379 0.010 RESID 49 (A): CB 19.111 19.111 19.989 -0.878 RESID 49 (A): H 7.675 7.675 7.901 -0.226 RESID 50 (E): N 116.803 116.803 115.564 1.239 RESID 50 (E): HA 4.182 4.182 4.605 -0.423 RESID 50 (E): CA 56.420 56.420 54.964 1.456 RESID 50 (E): CB 29.798 29.798 33.439 -3.641 RESID 50 (E): H 8.106 8.106 7.836 0.270 RESID 51 (G): N 109.812 109.812 107.923 1.889 RESID 51 (G): CA 45.739 45.739 44.852 0.886 RESID 51 (G): H 8.060 8.060 8.366 -0.306 RESID 52 (V): N 118.668 118.668 115.802 2.866 RESID 52 (V): HA 4.001 4.001 4.397 -0.396 RESID 52 (V): CA 62.175 62.175 61.164 1.011 RESID 52 (V): CB 32.294 32.294 33.627 -1.333 RESID 52 (V): H 7.718 7.718 7.638 0.080 RESID 53 (A): N 125.624 125.624 126.865 -1.241 RESID 53 (A): HA 4.220 4.220 4.102 0.118 RESID 53 (A): CA 51.869 51.869 52.426 -0.557 RESID 53 (A): CB 19.065 19.065 17.742 1.323 RESID 53 (A): H 8.073 8.073 8.604 -0.531 RESID 54 (A): N 123.638 123.638 122.540 1.098 RESID 54 (A): HA 4.472 4.472 4.676 -0.204 RESID 54 (A): CA 49.869 49.869 50.397 -0.528 RESID 54 (A): CB 18.488 18.488 19.342 -0.854 RESID 54 (A): H 7.718 7.718 8.126 -0.408 RESID 55 (P): HA 4.292 4.292 4.516 -0.224 RESID 55 (P): CA 62.966 62.966 62.773 0.193 RESID 55 (P): CB 31.754 31.754 32.493 -0.739 RESID 56 (A): N 124.218 124.218 121.612 2.606 RESID 56 (A): HA 4.220 4.220 3.949 0.272 RESID 56 (A): CB 19.119 19.119 17.374 1.745 RESID 56 (A): H 8.259 8.259 8.521 -0.262 RESID 57 (D): N 120.884 120.884 119.734 1.150 RESID 57 (D): HA 4.572 4.572 4.605 -0.033 RESID 57 (D): CA 52.742 52.742 52.859 -0.117 RESID 57 (D): CB 41.642 41.642 41.226 0.416 RESID 57 (D): H 7.829 7.829 8.225 -0.396 RESID 58 (P): HA 4.052 4.052 4.528 -0.476 RESID 58 (P): CA 64.128 64.128 63.196 0.932 RESID 58 (P): CB 31.989 31.989 30.502 1.487 RESID 59 (E): HA 4.549 4.549 4.561 -0.012 RESID 59 (E): CA 54.266 54.266 54.753 -0.487 RESID 59 (E): CB 29.285 29.285 32.623 -3.338 RESID 60 (M): HA 3.846 3.846 4.341 -0.495 RESID 60 (M): CA 57.219 57.219 57.949 -0.730 RESID 60 (M): CB 31.894 31.894 32.147 -0.253 RESID 60 (M): H 7.070 7.070 8.767 -1.697 RESID 61 (V): N 113.014 113.014 119.273 -6.259 RESID 61 (V): HA 4.051 4.051 3.807 0.244 RESID 61 (V): CA 62.799 62.799 63.944 -1.145 RESID 61 (V): CB 31.993 31.993 31.352 0.641 RESID 61 (V): H 6.833 6.833 8.063 -1.230 RESID 62 (T): N 110.188 110.188 109.534 0.654 RESID 62 (T): HA 4.230 4.230 3.827 0.403 RESID 62 (T): CA 60.947 60.947 63.094 -2.147 RESID 62 (T): CB 69.192 69.192 68.441 0.752 RESID 62 (T): H 7.101 7.101 7.794 -0.693 RESID 63 (L): N 125.158 125.158 122.346 2.812 RESID 63 (L): HA 4.205 4.205 4.614 -0.409 RESID 63 (L): CA 52.688 52.688 51.705 0.983 RESID 63 (L): CB 42.252 42.252 42.603 -0.351 RESID 63 (L): H 7.079 7.079 8.168 -1.089 RESID 64 (P): HA 4.282 4.282 4.437 -0.155 RESID 64 (P): CA 62.613 62.613 62.608 0.004 RESID 64 (P): CB 30.705 30.705 30.356 0.349 RESID 65 (L): N 122.384 122.384 120.447 1.937 RESID 65 (L): HA 4.234 4.234 5.112 -0.878 RESID 65 (L): CA 54.499 54.499 52.320 2.179 RESID 65 (L): CB 43.438 43.438 43.073 0.365 RESID 65 (L): H 7.653 7.653 7.750 -0.097 RESID 66 (Q): N 121.802 121.802 119.599 2.203 RESID 66 (Q): HA 4.209 4.209 4.766 -0.557 RESID 66 (Q): CA 52.783 52.783 52.623 0.160 RESID 66 (Q): CB 28.136 28.136 29.317 -1.181 RESID 66 (Q): H 8.634 8.634 8.750 -0.116 RESID 67 (P): HA 4.139 4.139 4.515 -0.376 RESID 67 (P): CA 64.488 64.488 63.889 0.599 RESID 67 (P): CB 32.003 32.003 31.971 0.032 RESID 68 (S): N 111.024 111.024 113.502 -2.478 RESID 68 (S): HA 4.313 4.313 4.645 -0.332 RESID 68 (S): CA 57.991 57.991 58.071 -0.080 RESID 68 (S): CB 63.252 63.252 63.519 -0.267 RESID 68 (S): H 8.119 8.119 8.052 0.067 RESID 69 (S): N 117.598 117.598 115.388 2.210 RESID 69 (S): HA 4.440 4.440 4.732 -0.292 RESID 69 (S): CA 57.518 57.518 56.963 0.555 RESID 69 (S): CB 64.587 64.587 64.844 -0.257 RESID 69 (S): H 7.723 7.723 7.636 0.087 RESID 70 (T): N 121.887 121.887 119.834 2.053 RESID 70 (T): HA 3.873 3.873 4.045 -0.172 RESID 70 (T): CA 66.723 66.723 66.523 0.200 RESID 70 (T): CB 68.385 68.385 68.871 -0.485 RESID 70 (T): H 8.827 8.827 8.682 0.145 RESID 71 (M): N 117.344 117.344 119.407 -2.063 RESID 71 (M): HA 4.469 4.469 4.109 0.360 RESID 71 (M): CA 56.260 56.260 59.336 -3.076 RESID 71 (M): CB 31.696 31.696 31.988 -0.292 RESID 71 (M): H 8.454 8.454 8.194 0.260 RESID 72 (G): N 108.884 108.884 103.146 5.738 RESID 72 (G): CA 46.884 46.884 46.373 0.511 RESID 72 (G): H 7.979 7.979 7.876 0.103 RESID 73 (Q): N 121.522 121.522 120.579 0.943 RESID 73 (Q): HA 3.857 3.857 4.279 -0.422 RESID 73 (Q): CA 58.220 58.220 57.808 0.412 RESID 73 (Q): CB 28.309 28.309 28.823 -0.514 RESID 73 (Q): H 7.859 7.859 7.670 0.189 RESID 74 (V): N 121.291 121.291 121.094 0.197 RESID 74 (V): HA 3.359 3.359 3.607 -0.248 RESID 74 (V): CA 67.150 67.150 67.194 -0.044 RESID 74 (V): CB 31.249 31.249 31.827 -0.578 RESID 74 (V): H 8.155 8.155 7.856 0.299 RESID 75 (G): N 105.037 105.037 105.832 -0.795 RESID 75 (G): CA 48.385 48.385 47.217 1.168 RESID 75 (G): H 8.154 8.154 7.749 0.405 RESID 76 (R): N 119.292 119.292 120.694 -1.402 RESID 76 (R): HA 3.320 3.320 4.125 -0.805 RESID 76 (R): CA 59.540 59.540 59.863 -0.323 RESID 76 (R): CB 30.130 30.130 30.166 -0.037 RESID 76 (R): H 7.512 7.512 7.765 -0.253 RESID 77 (Q): N 118.008 118.008 118.882 -0.874 RESID 77 (Q): HA 3.951 3.951 4.120 -0.169 RESID 77 (Q): CA 58.337 58.337 59.038 -0.701 RESID 77 (Q): CB 27.512 27.512 28.086 -0.574 RESID 77 (Q): H 7.852 7.852 7.830 0.022 RESID 78 (L): N 116.018 116.018 119.979 -3.961 RESID 78 (L): HA 4.078 4.078 3.939 0.139 RESID 78 (L): CA 57.391 57.391 58.186 -0.795 RESID 78 (L): CB 40.999 40.999 41.705 -0.706 RESID 78 (L): H 8.412 8.412 8.405 0.007 RESID 79 (A): N 120.914 120.914 120.629 0.285 RESID 79 (A): HA 3.896 3.896 4.035 -0.139 RESID 79 (A): CA 54.789 54.789 54.980 -0.191 RESID 79 (A): CB 17.880 17.880 18.111 -0.231 RESID 79 (A): H 7.789 7.789 8.170 -0.381 RESID 80 (I): N 117.984 117.984 117.853 0.131 RESID 80 (I): HA 3.895 3.895 3.809 0.086 RESID 80 (I): CA 63.576 63.576 64.590 -1.014 RESID 80 (I): CB 38.607 38.607 38.425 0.182 RESID 80 (I): H 7.690 7.690 7.514 0.176 RESID 81 (I): HA 3.984 3.984 3.910 0.074 RESID 81 (I): CA 63.608 63.608 64.004 -0.396 RESID 81 (I): CB 37.587 37.587 37.397 0.190 RESID 81 (I): H 7.910 7.910 8.278 -0.368 RESID 82 (G): CA 45.566 45.566 44.433 1.133 RESID 82 (G): H 7.765 7.765 8.271 -0.506 RESID 83 (D): N 119.914 119.914 123.073 -3.159 RESID 83 (D): HA 4.332 4.332 4.389 -0.057 RESID 83 (D): CA 58.161 58.161 57.876 0.285 RESID 83 (D): CB 41.771 41.771 41.438 0.333 RESID 83 (D): H 7.400 7.400 7.919 -0.519 RESID 84 (D): N 116.566 116.566 119.870 -3.304 RESID 84 (D): HA 4.200 4.200 4.421 -0.221 RESID 84 (D): CA 57.270 57.270 57.644 -0.374 RESID 84 (D): CB 40.593 40.593 40.516 0.077 RESID 84 (D): H 8.523 8.523 8.377 0.146 RESID 85 (I): N 120.454 120.454 119.052 1.402 RESID 85 (I): HA 3.753 3.753 3.818 -0.065 RESID 85 (I): CA 63.782 63.782 64.585 -0.803 RESID 85 (I): CB 37.546 37.546 37.095 0.451 RESID 85 (I): H 7.707 7.707 7.916 -0.209 RESID 86 (N): N 118.583 118.583 118.798 -0.215 RESID 86 (N): HA 4.472 4.472 4.427 0.045 RESID 86 (N): CA 56.087 56.087 56.196 -0.109 RESID 86 (N): CB 37.614 37.614 38.556 -0.942 RESID 86 (N): H 8.440 8.440 8.203 0.237 RESID 87 (R): N 117.819 117.819 118.244 -0.425 RESID 87 (R): HA 4.043 4.043 4.007 0.036 RESID 87 (R): CA 59.035 59.035 58.776 0.259 RESID 87 (R): CB 29.845 29.845 29.978 -0.133 RESID 87 (R): H 8.214 8.214 7.928 0.286 RESID 88 (R): N 117.971 117.971 119.785 -1.814 RESID 88 (R): HA 3.965 3.965 4.000 -0.035 RESID 88 (R): CA 58.161 58.161 59.544 -1.383 RESID 88 (R): CB 30.376 30.376 30.652 -0.276 RESID 88 (R): H 7.438 7.438 8.064 -0.626 RESID 89 (Y): N 114.591 114.591 113.619 0.972 RESID 89 (Y): HA 4.753 4.753 4.632 0.121 RESID 89 (Y): CA 59.481 59.481 57.690 1.791 RESID 89 (Y): CB 39.610 39.610 37.359 2.251 RESID 89 (Y): H 7.635 7.635 8.136 -0.501 RESID 90 (D): HA 4.820 4.820 4.651 0.169 RESID 90 (D): CA 58.200 58.200 57.217 0.983 RESID 90 (D): CB 41.407 41.407 41.941 -0.534 RESID 90 (D): H 8.282 8.282 7.520 0.762 RESID 91 (S): N 115.266 115.266 116.455 -1.189 RESID 91 (S): HA 4.170 4.170 4.084 0.086 RESID 91 (S): CA 61.780 61.780 62.389 -0.609 RESID 91 (S): CB 61.891 61.891 62.968 -1.077 RESID 91 (S): H 8.717 8.717 7.984 0.733 RESID 92 (E): N 122.093 122.093 120.489 1.604 RESID 92 (E): HA 4.056 4.056 4.044 0.012 RESID 92 (E): CA 58.928 58.928 58.668 0.260 RESID 92 (E): CB 29.796 29.796 29.005 0.791 RESID 92 (E): H 8.025 8.025 8.881 -0.856 RESID 93 (F): HA 4.171 4.171 4.458 -0.287 RESID 93 (F): CA 60.704 60.704 59.816 0.887 RESID 93 (F): CB 38.780 38.780 40.319 -1.539 RESID 93 (F): H 7.801 7.801 7.847 -0.046 RESID 94 (Q): N 118.578 118.578 120.843 -2.265 RESID 94 (Q): HA 3.847 3.847 3.876 -0.029 RESID 94 (Q): CA 59.981 59.981 59.373 0.608 RESID 94 (Q): CB 28.415 28.415 28.939 -0.524 RESID 94 (Q): H 8.609 8.609 8.739 -0.130 RESID 95 (T): N 116.128 116.128 116.307 -0.179 RESID 95 (T): HA 3.811 3.811 3.925 -0.114 RESID 95 (T): CA 66.391 66.391 66.424 -0.033 RESID 95 (T): CB 68.361 68.361 68.891 -0.530 RESID 95 (T): H 7.826 7.826 8.557 -0.731 RESID 96 (M): N 120.474 120.474 117.110 3.364 RESID 96 (M): HA 3.933 3.933 3.838 0.095 RESID 96 (M): CA 59.949 59.949 57.784 2.165 RESID 96 (M): CB 33.087 33.087 32.085 1.002 RESID 96 (M): H 7.728 7.728 7.330 0.398 RESID 97 (L): N 118.904 118.904 121.715 -2.811 RESID 97 (L): HA 3.604 3.604 3.710 -0.106 RESID 97 (L): CA 57.771 57.771 57.718 0.053 RESID 97 (L): CB 40.836 40.836 40.015 0.821 RESID 97 (L): H 8.112 8.112 7.617 0.495 RESID 98 (Q): N 116.798 116.798 117.369 -0.571 RESID 98 (Q): HA 4.003 4.003 4.207 -0.203 RESID 98 (Q): CA 58.337 58.337 58.138 0.199 RESID 98 (Q): CB 27.659 27.659 28.447 -0.787 RESID 98 (Q): H 7.754 7.754 7.974 -0.220 RESID 99 (H): N 115.943 115.943 115.512 0.431 RESID 99 (H): HA 4.442 4.442 4.457 -0.015 RESID 99 (H): CA 57.025 57.025 56.672 0.353 RESID 99 (H): CB 28.848 28.848 30.373 -1.526 RESID 99 (H): H 7.504 7.504 7.763 -0.259 RESID 100 (L): N 121.347 121.347 119.784 1.563 RESID 100 (L): HA 3.803 3.803 4.024 -0.221 RESID 100 (L): CA 56.801 56.801 55.820 0.981 RESID 100 (L): CB 42.563 42.563 42.804 -0.241 RESID 100 (L): H 8.013 8.013 7.586 0.427 RESID 101 (Q): N 110.029 110.029 114.262 -4.233 RESID 101 (Q): HA 4.003 4.003 4.027 -0.024 RESID 101 (Q): CA 55.685 55.685 55.321 0.364 RESID 101 (Q): CB 27.301 27.301 26.429 0.872 RESID 101 (Q): H 7.763 7.763 7.730 0.033 RESID 102 (P): HA 4.926 4.926 4.249 0.677 RESID 102 (P): CA 62.372 62.372 63.053 -0.681 RESID 102 (P): CB 31.963 31.963 32.320 -0.357 RESID 103 (T): N 114.119 114.119 105.908 8.211 RESID 103 (T): HA 4.420 4.420 4.555 -0.135 RESID 103 (T): CA 58.716 58.716 59.529 -0.813 RESID 103 (T): CB 72.929 72.929 71.668 1.261 RESID 103 (T): H 9.386 9.386 7.869 1.517 RESID 104 (A): N 120.374 120.374 121.341 -0.967 RESID 104 (A): HA 3.737 3.737 4.702 -0.965 RESID 104 (A): CA 54.782 54.782 54.269 0.513 RESID 104 (A): CB 18.050 18.050 18.584 -0.534 RESID 104 (A): H 8.723 8.723 8.514 0.209 RESID 105 (E): N 113.834 113.834 115.782 -1.948 RESID 105 (E): HA 4.122 4.122 4.300 -0.178 RESID 105 (E): CA 58.707 58.707 58.741 -0.034 RESID 105 (E): CB 29.445 29.445 29.556 -0.111 RESID 105 (E): H 7.969 7.969 8.509 -0.540 RESID 106 (N): N 114.135 114.135 117.146 -3.011 RESID 106 (N): HA 4.781 4.781 4.361 0.420 RESID 106 (N): CA 52.222 52.222 52.422 -0.200 RESID 106 (N): CB 38.983 38.983 38.515 0.468 RESID 106 (N): H 7.151 7.151 7.796 -0.645 RESID 107 (A): N 121.280 121.280 124.088 -2.808 RESID 107 (A): HA 3.858 3.858 4.204 -0.346 RESID 107 (A): CA 56.988 56.988 55.808 1.180 RESID 107 (A): CB 18.278 18.278 18.861 -0.583 RESID 107 (A): H 7.940 7.940 7.407 0.533 RESID 108 (Y): N 117.339 117.339 115.793 1.546 RESID 108 (Y): HA 3.048 3.048 3.782 -0.734 RESID 108 (Y): CA 60.578 60.578 59.918 0.660 RESID 108 (Y): CB 36.804 36.804 36.381 0.423 RESID 108 (Y): H 8.783 8.783 8.001 0.782 RESID 109 (E): N 123.316 123.316 120.704 2.612 RESID 109 (E): HA 3.681 3.681 3.782 -0.101 RESID 109 (E): CA 59.152 59.152 58.559 0.593 RESID 109 (E): CB 28.782 28.782 28.859 -0.077 RESID 109 (E): H 8.084 8.084 7.398 0.686 RESID 110 (Y): N 117.254 117.254 118.088 -0.834 RESID 110 (Y): HA 4.339 4.339 4.294 0.045 RESID 110 (Y): CA 58.527 58.527 60.434 -1.907 RESID 110 (Y): CB 36.323 36.323 38.568 -2.245 RESID 110 (Y): H 8.282 8.282 7.774 0.508 RESID 111 (F): N 119.028 119.028 120.360 -1.332 RESID 111 (F): HA 3.889 3.889 4.180 -0.291 RESID 111 (F): CA 62.350 62.350 61.506 0.844 RESID 111 (F): CB 39.369 39.369 39.200 0.169 RESID 111 (F): H 9.197 9.197 8.777 0.420 RESID 112 (T): N 113.669 113.669 111.721 1.948 RESID 112 (T): HA 3.411 3.411 3.027 0.384 RESID 112 (T): CA 67.185 67.185 66.124 1.061 RESID 112 (T): CB 68.294 68.294 68.380 -0.087 RESID 112 (T): H 8.315 8.315 8.514 -0.199 RESID 113 (K): N 124.090 124.090 122.269 1.821 RESID 113 (K): HA 3.854 3.854 4.117 -0.263 RESID 113 (K): CA 60.416 60.416 58.737 1.679 RESID 113 (K): CB 33.219 33.219 32.059 1.160 RESID 113 (K): H 8.335 8.335 7.388 0.947 RESID 114 (I): N 120.457 120.457 119.590 0.867 RESID 114 (I): HA 3.145 3.145 3.662 -0.517 RESID 114 (I): CA 65.550 65.550 63.277 2.273 RESID 114 (I): CB 37.402 37.402 36.207 1.195 RESID 114 (I): H 8.042 8.042 7.831 0.211 RESID 115 (A): N 121.066 121.066 121.616 -0.550 RESID 115 (A): HA 3.219 3.219 3.980 -0.761 RESID 115 (A): CA 54.940 54.940 55.446 -0.506 RESID 115 (A): CB 16.345 16.345 17.579 -1.234 RESID 115 (A): H 8.208 8.208 7.971 0.237 RESID 116 (T): N 112.803 112.803 115.393 -2.590 RESID 116 (T): HA 3.808 3.808 4.313 -0.505 RESID 116 (T): CA 67.557 67.557 66.520 1.037 RESID 116 (T): CB 68.431 68.431 68.876 -0.445 RESID 116 (T): H 7.893 7.893 7.934 -0.041 RESID 117 (S): N 115.935 115.935 115.427 0.508 RESID 117 (S): HA 4.070 4.070 4.391 -0.321 RESID 117 (S): CA 61.879 61.879 61.147 0.732 RESID 117 (S): CB 62.907 62.907 63.384 -0.477 RESID 117 (S): H 7.139 7.139 7.974 -0.835 RESID 118 (L): N 123.462 123.462 122.257 1.205 RESID 118 (L): HA 3.596 3.596 4.006 -0.410 RESID 118 (L): CA 58.014 58.014 57.501 0.513 RESID 118 (L): CB 41.687 41.687 41.933 -0.246 RESID 118 (L): H 7.844 7.844 7.706 0.138 RESID 119 (F): N 110.270 110.270 116.263 -5.993 RESID 119 (F): HA 4.721 4.721 4.648 0.073 RESID 119 (F): CA 58.698 58.698 59.603 -0.905 RESID 119 (F): CB 38.838 38.838 38.535 0.303 RESID 119 (F): H 6.878 6.878 8.680 -1.802 RESID 120 (E): N 123.135 123.135 119.102 4.033 RESID 120 (E): HA 4.016 4.016 4.146 -0.130 RESID 120 (E): CA 59.532 59.532 59.041 0.491 RESID 120 (E): CB 29.337 29.337 29.156 0.181 RESID 120 (E): H 7.551 7.551 8.115 -0.564 RESID 121 (S): N 107.983 107.983 113.142 -5.159 RESID 121 (S): HA 4.522 4.522 4.411 0.111 RESID 121 (S): CA 57.342 57.342 59.799 -2.457 RESID 121 (S): CB 63.353 63.353 64.435 -1.082 RESID 121 (S): H 7.712 7.712 7.652 0.060 RESID 122 (G): N 110.748 110.748 107.133 3.615 RESID 122 (G): CA 44.419 44.419 45.014 -0.595 RESID 122 (G): H 7.317 7.317 7.176 0.141 RESID 123 (I): N 117.061 117.061 119.950 -2.889 RESID 123 (I): HA 3.724 3.724 4.315 -0.591 RESID 123 (I): CA 61.383 61.383 60.424 0.959 RESID 123 (I): CB 40.588 40.588 40.410 0.178 RESID 123 (I): H 7.963 7.963 8.150 -0.187 RESID 124 (N): N 117.915 117.915 122.300 -4.385 RESID 124 (N): HA 4.204 4.204 4.906 -0.702 RESID 124 (N): CA 51.886 51.886 52.288 -0.402 RESID 124 (N): CB 39.033 39.033 41.651 -2.618 RESID 124 (N): H 6.434 6.434 8.052 -1.618 RESID 125 (W): N 119.673 119.673 123.543 -3.870 RESID 125 (W): HA 4.470 4.470 4.580 -0.110 RESID 125 (W): CA 61.257 61.257 60.982 0.275 RESID 125 (W): CB 30.287 30.287 29.654 0.634 RESID 125 (W): H 8.824 8.824 9.174 -0.350 RESID 126 (G): N 107.516 107.516 106.115 1.401 RESID 126 (G): CA 48.294 48.294 47.120 1.175 RESID 126 (G): H 9.118 9.118 8.766 0.352 RESID 127 (R): N 119.610 119.610 122.186 -2.576 RESID 127 (R): HA 3.742 3.742 3.907 -0.165 RESID 127 (R): CA 59.551 59.551 58.984 0.567 RESID 127 (R): CB 31.163 31.163 29.706 1.457 RESID 127 (R): H 8.616 8.616 7.333 1.283 RESID 128 (V): N 120.289 120.289 119.390 0.899 RESID 128 (V): HA 3.662 3.662 3.977 -0.315 RESID 128 (V): CA 68.387 68.387 66.574 1.813 RESID 128 (V): CB 31.127 31.127 31.300 -0.173 RESID 128 (V): H 7.762 7.762 8.085 -0.323 RESID 129 (V): N 119.577 119.577 120.236 -0.659 RESID 129 (V): HA 3.449 3.449 3.717 -0.268 RESID 129 (V): CA 67.772 67.772 65.460 2.312 RESID 129 (V): CB 30.918 30.918 30.633 0.285 RESID 129 (V): H 8.433 8.433 7.647 0.786 RESID 130 (A): N 123.330 123.330 123.292 0.038 RESID 130 (A): HA 4.069 4.069 4.055 0.014 RESID 130 (A): CA 54.978 54.978 55.310 -0.332 RESID 130 (A): CB 17.446 17.446 18.185 -0.739 RESID 130 (A): H 8.766 8.766 7.946 0.820 RESID 131 (L): N 120.040 120.040 119.287 0.753 RESID 131 (L): HA 3.961 3.961 4.461 -0.500 RESID 131 (L): CA 58.353 58.353 58.514 -0.161 RESID 131 (L): CB 40.750 40.750 42.319 -1.569 RESID 131 (L): H 8.178 8.178 8.355 -0.177 RESID 132 (L): N 119.150 119.150 117.283 1.867 RESID 132 (L): HA 3.952 3.952 4.336 -0.384 RESID 132 (L): CA 58.620 58.620 57.485 1.135 RESID 132 (L): CB 38.835 38.835 41.073 -2.238 RESID 132 (L): H 7.927 7.927 7.571 0.356 RESID 133 (G): N 107.066 107.066 108.347 -1.281 RESID 133 (G): CA 48.339 48.339 47.729 0.610 RESID 133 (G): H 8.752 8.752 8.342 0.410 RESID 134 (F): N 123.521 123.521 120.991 2.530 RESID 134 (F): HA 4.601 4.601 4.636 -0.035 RESID 134 (F): CA 59.884 59.884 58.178 1.706 RESID 134 (F): CB 38.622 38.622 38.453 0.169 RESID 134 (F): H 8.606 8.606 8.526 0.080 RESID 135 (G): N 106.412 106.412 109.630 -3.218 RESID 135 (G): CA 47.731 47.731 47.186 0.545 RESID 135 (G): H 8.715 8.715 7.883 0.832 RESID 136 (Y): N 121.461 121.461 123.065 -1.604 RESID 136 (Y): HA 4.116 4.116 4.377 -0.261 RESID 136 (Y): CA 61.564 61.564 59.910 1.654 RESID 136 (Y): CB 38.469 38.469 38.491 -0.022 RESID 136 (Y): H 8.809 8.809 8.179 0.630 RESID 137 (R): N 117.518 117.518 119.775 -2.257 RESID 137 (R): HA 3.647 3.647 4.043 -0.396 RESID 137 (R): CA 58.904 58.904 59.535 -0.631 RESID 137 (R): CB 29.189 29.189 30.067 -0.878 RESID 137 (R): H 8.646 8.646 7.691 0.955 RESID 138 (L): N 121.658 121.658 119.980 1.678 RESID 138 (L): HA 3.905 3.905 4.189 -0.284 RESID 138 (L): CA 58.454 58.454 57.968 0.485 RESID 138 (L): CB 41.801 41.801 41.819 -0.018 RESID 138 (L): H 9.065 9.065 8.443 0.622 RESID 139 (A): N 120.012 120.012 121.784 -1.772 RESID 139 (A): HA 4.004 4.004 4.340 -0.336 RESID 139 (A): CA 55.174 55.174 55.307 -0.133 RESID 139 (A): CB 17.943 17.943 18.408 -0.465 RESID 139 (A): H 8.237 8.237 8.092 0.145 RESID 140 (L): N 119.522 119.522 118.772 0.750 RESID 140 (L): HA 4.000 4.000 4.128 -0.128 RESID 140 (L): CA 57.805 57.805 57.451 0.354 RESID 140 (L): CB 42.324 42.324 41.787 0.537 RESID 140 (L): H 8.191 8.191 8.373 -0.182 RESID 141 (H): N 117.834 117.834 118.535 -0.701 RESID 141 (H): HA 4.183 4.183 4.321 -0.138 RESID 141 (H): CA 60.960 60.960 60.057 0.903 RESID 141 (H): CB 31.708 31.708 30.307 1.401 RESID 141 (H): H 8.253 8.253 8.213 0.040 RESID 142 (V): N 113.700 113.700 118.045 -4.345 RESID 142 (V): HA 3.887 3.887 4.096 -0.209 RESID 142 (V): CA 65.948 65.948 62.824 3.124 RESID 142 (V): CB 30.264 30.264 32.381 -2.117 RESID 142 (V): H 8.455 8.455 7.714 0.741 RESID 143 (Y): N 123.307 123.307 122.002 1.305 RESID 143 (Y): HA 4.320 4.320 4.022 0.298 RESID 143 (Y): CA 61.934 61.934 61.385 0.549 RESID 143 (Y): CB 38.779 38.779 38.649 0.130 RESID 143 (Y): H 7.750 7.750 8.350 -0.600 RESID 144 (Q): N 118.560 118.560 116.235 2.325 RESID 144 (Q): HA 3.686 3.686 3.968 -0.282 RESID 144 (Q): CA 58.055 58.055 58.091 -0.036 RESID 144 (Q): CB 27.859 27.859 28.448 -0.589 RESID 144 (Q): H 8.486 8.486 7.824 0.662 RESID 145 (H): N 114.312 114.312 117.195 -2.883 RESID 145 (H): HA 4.330 4.330 4.425 -0.095 RESID 145 (H): CA 56.178 56.178 57.296 -1.118 RESID 145 (H): CB 27.751 27.751 30.767 -3.016 RESID 145 (H): H 7.350 7.350 7.511 -0.161 RESID 146 (G): N 106.537 106.537 107.401 -0.864 RESID 146 (G): CA 45.715 45.715 44.811 0.904 RESID 146 (G): H 7.471 7.471 7.192 0.279 RESID 147 (L): N 123.302 123.302 125.867 -2.565 RESID 147 (L): HA 4.496 4.496 4.645 -0.149 RESID 147 (L): CA 54.259 54.259 54.187 0.072 RESID 147 (L): CB 41.033 41.033 44.659 -3.626 RESID 147 (L): H 7.933 7.933 7.737 0.196 RESID 148 (T): HA 4.523 4.523 4.195 0.328 RESID 148 (T): CA 61.027 61.027 64.034 -3.006 RESID 148 (T): CB 70.359 70.359 69.073 1.286 RESID 149 (G): CA 47.016 47.016 44.792 2.224 RESID 149 (G): H 8.458 8.458 8.228 0.230 RESID 150 (F): N 123.408 123.408 126.952 -3.544 RESID 150 (F): HA 4.555 4.555 4.627 -0.072 RESID 150 (F): CA 57.964 57.964 57.797 0.167 RESID 150 (F): CB 42.911 42.911 40.966 1.945 RESID 150 (F): H 9.331 9.331 8.788 0.543 RESID 151 (L): N 123.032 123.032 120.413 2.619 RESID 151 (L): HA 3.859 3.859 3.921 -0.062 RESID 151 (L): CA 58.454 58.454 58.794 -0.340 RESID 151 (L): CB 40.948 40.948 40.386 0.562 RESID 151 (L): H 8.470 8.470 8.054 0.416 RESID 152 (G): N 108.386 108.386 105.405 2.981 RESID 152 (G): CA 46.676 46.676 47.206 -0.531 RESID 152 (G): H 8.577 8.577 8.546 0.031 RESID 153 (Q): N 122.055 122.055 120.894 1.161 RESID 153 (Q): HA 3.532 3.532 3.572 -0.040 RESID 153 (Q): CA 57.844 57.844 57.980 -0.136 RESID 153 (Q): CB 26.442 26.442 27.724 -1.282 RESID 153 (Q): H 7.106 7.106 8.017 -0.911 RESID 154 (V): N 116.706 116.706 119.779 -3.073 RESID 154 (V): HA 2.428 2.428 3.339 -0.911 RESID 154 (V): CA 66.089 66.089 66.337 -0.248 RESID 154 (V): CB 31.463 31.463 31.220 0.243 RESID 154 (V): H 7.033 7.033 7.883 -0.850 RESID 155 (T): N 114.165 114.165 115.771 -1.606 RESID 155 (T): HA 3.317 3.317 3.451 -0.134 RESID 155 (T): CA 67.050 67.050 66.683 0.367 RESID 155 (T): CB 68.307 68.307 68.299 0.008 RESID 155 (T): H 7.860 7.860 7.968 -0.108 RESID 156 (R): N 119.890 119.890 120.953 -1.063 RESID 156 (R): HA 3.769 3.769 3.917 -0.148 RESID 156 (R): CA 58.769 58.769 58.781 -0.012 RESID 156 (R): CB 28.693 28.693 29.350 -0.657 RESID 156 (R): H 7.019 7.019 7.695 -0.676 RESID 157 (F): N 118.242 118.242 118.833 -0.591 RESID 157 (F): HA 4.426 4.426 4.367 0.059 RESID 157 (F): CA 56.928 56.928 60.461 -3.533 RESID 157 (F): CB 35.794 35.794 37.786 -1.992 RESID 157 (F): H 8.030 8.030 7.810 0.220 RESID 158 (V): N 118.961 118.961 119.729 -0.768 RESID 158 (V): HA 3.425 3.425 3.940 -0.515 RESID 158 (V): CA 67.288 67.288 66.708 0.580 RESID 158 (V): CB 31.554 31.554 30.501 1.053 RESID 158 (V): H 7.607 7.607 8.118 -0.511 RESID 159 (V): N 119.773 119.773 120.392 -0.619 RESID 159 (V): HA 3.358 3.358 3.674 -0.316 RESID 159 (V): CA 67.570 67.570 66.448 1.122 RESID 159 (V): CB 32.355 32.355 30.436 1.919 RESID 159 (V): H 8.039 8.039 8.077 -0.038 RESID 160 (D): N 118.382 118.382 120.846 -2.464 RESID 160 (D): HA 4.293 4.293 4.438 -0.145 RESID 160 (D): CA 57.567 57.567 58.051 -0.484 RESID 160 (D): CB 41.474 41.474 41.032 0.442 RESID 160 (D): H 8.752 8.752 8.280 0.472 RESID 161 (F): N 119.972 119.972 119.906 0.066 RESID 161 (F): HA 4.175 4.175 4.263 -0.088 RESID 161 (F): CA 62.688 62.688 61.154 1.534 RESID 161 (F): CB 39.789 39.789 39.487 0.302 RESID 161 (F): H 8.558 8.558 8.488 0.070 RESID 162 (M): N 116.261 116.261 120.382 -4.121 RESID 162 (M): HA 3.702 3.702 3.858 -0.156 RESID 162 (M): CA 59.342 59.342 59.346 -0.004 RESID 162 (M): CB 32.081 32.081 32.820 -0.739 RESID 162 (M): H 8.597 8.597 8.715 -0.118 RESID 163 (L): N 119.069 119.069 114.647 4.422 RESID 163 (L): HA 3.952 3.952 4.024 -0.072 RESID 163 (L): CA 57.856 57.856 55.701 2.155 RESID 163 (L): CB 42.236 42.236 41.834 0.402 RESID 163 (L): H 8.291 8.291 7.628 0.663 RESID 164 (H): N 113.591 113.591 115.875 -2.284 RESID 164 (H): HA 4.430 4.430 4.718 -0.288 RESID 164 (H): CA 57.289 57.289 55.683 1.606 RESID 164 (H): CB 28.766 28.766 30.000 -1.234 RESID 164 (H): H 8.111 8.111 7.503 0.608 RESID 165 (H): N 115.730 115.730 117.906 -2.176 RESID 165 (H): HA 4.602 4.602 4.549 0.053 RESID 165 (H): CA 54.752 54.752 55.623 -0.871 RESID 165 (H): CB 26.766 26.766 29.890 -3.124 RESID 165 (H): H 7.789 7.789 7.559 0.230 RESID 166 (C): N 109.533 109.533 116.871 -7.338 RESID 166 (C): HA 4.274 4.274 4.027 0.247 RESID 166 (C): CA 61.452 61.452 60.660 0.792 RESID 166 (C): CB 25.215 25.215 26.543 -1.328 RESID 166 (C): H 7.761 7.761 8.506 -0.745 RESID 167 (I): N 119.980 119.980 120.049 -0.069 RESID 167 (I): HA 3.563 3.563 3.820 -0.257 RESID 167 (I): CA 62.212 62.212 62.822 -0.610 RESID 167 (I): CB 35.969 35.969 36.433 -0.464 RESID 167 (I): H 7.574 7.574 7.564 0.010 RESID 168 (A): N 121.737 121.737 122.585 -0.848 RESID 168 (A): HA 3.775 3.775 3.912 -0.137 RESID 168 (A): CA 55.082 55.082 55.836 -0.754 RESID 168 (A): CB 16.505 16.505 17.981 -1.476 RESID 168 (A): H 7.935 7.935 7.646 0.289 RESID 169 (R): N 118.369 118.369 119.280 -0.911 RESID 169 (R): HA 3.550 3.550 3.986 -0.436 RESID 169 (R): CA 59.581 59.581 59.452 0.129 RESID 169 (R): CB 29.380 29.380 29.692 -0.312 RESID 169 (R): H 7.936 7.936 8.451 -0.515 RESID 170 (W): N 121.173 121.173 120.950 0.223 RESID 170 (W): HA 3.763 3.763 4.169 -0.406 RESID 170 (W): CA 62.080 62.080 60.916 1.164 RESID 170 (W): CB 29.423 29.423 29.260 0.163 RESID 170 (W): H 7.259 7.259 7.379 -0.120 RESID 171 (I): N 117.994 117.994 118.492 -0.498 RESID 171 (I): HA 2.864 2.864 3.063 -0.199 RESID 171 (I): CA 65.347 65.347 64.817 0.530 RESID 171 (I): CB 37.781 37.781 37.524 0.257 RESID 171 (I): H 8.074 8.074 8.207 -0.133 RESID 172 (A): N 123.588 123.588 120.628 2.960 RESID 172 (A): HA 3.506 3.506 3.901 -0.395 RESID 172 (A): CA 55.685 55.685 54.837 0.848 RESID 172 (A): CB 17.050 17.050 18.307 -1.257 RESID 172 (A): H 8.511 8.511 7.890 0.621 RESID 173 (Q): N 117.382 117.382 116.085 1.297 RESID 173 (Q): HA 3.854 3.854 3.981 -0.127 RESID 173 (Q): CA 57.904 57.904 57.489 0.415 RESID 173 (Q): CB 28.141 28.141 28.713 -0.572 RESID 173 (Q): H 7.898 7.898 7.593 0.305 RESID 174 (R): N 116.800 116.800 116.589 0.211 RESID 174 (R): HA 4.097 4.097 4.068 0.029 RESID 174 (R): CA 55.395 55.395 55.734 -0.339 RESID 174 (R): CB 29.652 29.652 30.153 -0.501 RESID 174 (R): H 6.984 6.984 7.419 -0.435 RESID 175 (G): N 104.194 104.194 105.284 -1.090 RESID 175 (G): CA 44.340 44.340 44.584 -0.244 RESID 175 (G): H 7.418 7.418 7.067 0.351 RESID 176 (G): N 107.629 107.629 107.508 0.121 RESID 176 (G): CA 43.501 43.501 44.779 -1.278 RESID 176 (G): H 8.072 8.072 7.569 0.503 RESID 177 (W): N 117.887 117.887 121.449 -3.562 RESID 177 (W): HA 4.476 4.476 4.684 -0.208 RESID 177 (W): CA 61.083 61.083 59.927 1.156 RESID 177 (W): CB 30.927 30.927 29.495 1.432 RESID 177 (W): H 8.218 8.218 8.857 -0.639 RESID 178 (V): N 112.929 112.929 118.310 -5.381 RESID 178 (V): HA 3.688 3.688 3.930 -0.242 RESID 178 (V): CA 64.680 64.680 63.829 0.851 RESID 178 (V): CB 31.057 31.057 30.847 0.210 RESID 178 (V): H 8.284 8.284 7.933 0.351 RESID 179 (A): N 125.101 125.101 122.201 2.900 RESID 179 (A): HA 4.009 4.009 4.478 -0.469 RESID 179 (A): CA 54.344 54.344 52.834 1.510 RESID 179 (A): CB 18.555 18.555 18.960 -0.405 RESID 179 (A): H 7.670 7.670 7.954 -0.284 RESID 180 (A): N 119.081 119.081 122.240 -3.159 RESID 180 (A): HA 3.293 3.293 3.596 -0.303 RESID 180 (A): CA 52.783 52.783 53.615 -0.832 RESID 180 (A): CB 18.113 18.113 18.307 -0.194 RESID 180 (A): H 8.058 8.058 7.315 0.743 RESID 181 (L): N 114.169 114.169 115.945 -1.776 RESID 181 (L): HA 3.911 3.911 4.026 -0.115 RESID 181 (L): CA 56.128 56.128 56.987 -0.859 RESID 181 (L): CB 40.955 40.955 41.261 -0.306 RESID 181 (L): H 7.342 7.342 8.052 -0.710 RESID 182 (N): N 115.061 115.061 116.309 -1.248 RESID 182 (N): HA 4.743 4.743 4.618 0.125 RESID 182 (N): CA 52.508 52.508 53.169 -0.661 RESID 182 (N): CB 39.091 39.091 39.728 -0.637 RESID 182 (N): H 7.289 7.289 7.521 -0.232 RESID 183 (L): N 119.889 119.889 120.554 -0.665 RESID 183 (L): HA 4.125 4.125 4.072 0.053 RESID 183 (L): CA 55.201 55.201 56.347 -1.146 RESID 183 (L): CB 42.174 42.174 41.969 0.205 RESID 183 (L): H 7.148 7.148 7.418 -0.270 RESID 184 (G): N 107.883 107.883 108.372 -0.489 RESID 184 (G): CA 45.256 45.256 46.445 -1.189 RESID 184 (G): H 8.486 8.486 8.508 -0.022 RESID 185 (N): N 118.093 118.093 122.890 -4.797 RESID 185 (N): HA 4.755 4.755 4.932 -0.177 RESID 185 (N): CA 52.812 52.812 52.398 0.414 RESID 185 (N): CB 39.297 39.297 39.326 -0.029 RESID 185 (N): H 8.074 8.074 8.494 -0.420 N HA C CA CB H RESID 20 (P): ----- -0.079 ----- 0.083 -0.186 ----- RESID 21 (S): 2.143 0.064 ----- -0.268 0.232 -0.092 RESID 22 (A): 0.947 0.204 ----- -0.824 0.241 -0.148 RESID 23 (S): -0.599 -0.178 ----- 0.801 -0.814 -0.062 RESID 24 (E): 0.937 -0.343 ----- -0.299 0.768 -0.250 RESID 25 (E): -0.776 -0.145 ----- 0.724 0.859 -0.285 RESID 26 (Q): 1.292 -0.283 ----- 0.139 -0.056 0.045 RESID 27 (V): -2.913 0.193 ----- -0.519 -0.017 -0.085 RESID 28 (A): 0.900 0.100 ----- 0.586 0.411 0.203 RESID 29 (Q): -0.834 -0.140 ----- 0.291 -0.287 0.015 RESID 30 (D): 2.711 0.185 ----- -0.242 1.623 0.627 RESID 31 (T): -1.752 0.162 ----- 0.046 -0.336 -0.109 RESID 32 (E): 0.074 -0.338 ----- 1.418 0.107 -0.470 RESID 33 (E): -2.286 -0.086 ----- -0.400 0.147 -0.429 RESID 34 (V): 0.903 -0.514 ----- 1.150 1.226 -0.337 RESID 35 (F): -3.978 0.220 ----- -0.357 0.116 0.484 RESID 36 (R): -1.595 0.041 ----- 0.644 -0.010 0.010 RESID 37 (S): -2.147 -0.048 ----- -0.312 -0.032 -0.304 RESID 38 (Y): -1.554 -0.142 ----- 0.438 0.252 0.675 RESID 39 (V): -0.954 -0.218 ----- 0.332 0.606 0.350 RESID 40 (F): -2.538 -0.214 ----- 0.548 0.372 -0.352 RESID 41 (Y): -2.542 -0.162 ----- 3.945 -0.545 0.434 RESID 42 (R): 2.497 -0.261 ----- -1.446 -2.803 0.765 RESID 43 (H): -0.931 -0.182 ----- 0.420 -2.030 0.127 RESID 44 (Q): -0.585 -0.225 ----- 0.003 0.781 -0.104 RESID 45 (Q): 0.369 -0.056 ----- -0.863 -0.642 0.361 RESID 46 (E): 0.560 0.046 ----- -0.175 0.635 -0.520 RESID 47 (Q): 0.107 -0.459 ----- -0.229 0.381 0.129 RESID 48 (E): 0.754 -0.077 ----- 0.118 -0.679 -0.432 RESID 49 (A): -0.686 -0.121 ----- 0.010 -0.878 -0.226 RESID 50 (E): 1.239 -0.423 ----- 1.456 -3.641 0.270 RESID 51 (G): 1.889 ----- ----- 0.886 ----- -0.306 RESID 52 (V): 2.866 -0.396 ----- 1.011 -1.333 0.080 RESID 53 (A): -1.241 0.118 ----- -0.557 1.323 -0.531 RESID 54 (A): 1.098 -0.204 ----- -0.528 -0.854 -0.408 RESID 55 (P): ----- -0.224 ----- 0.193 -0.739 ----- RESID 56 (A): 2.606 0.272 ----- ----- 1.745 -0.262 RESID 57 (D): 1.150 -0.033 ----- -0.117 0.416 -0.396 RESID 58 (P): ----- -0.476 ----- 0.932 1.487 ----- RESID 59 (E): ----- -0.012 ----- -0.487 -3.338 ----- RESID 60 (M): ----- -0.495 ----- -0.730 -0.253 -1.697 RESID 61 (V): -6.259 0.244 ----- -1.145 0.641 -1.230 RESID 62 (T): 0.654 0.403 ----- -2.147 0.752 -0.693 RESID 63 (L): 2.812 -0.409 ----- 0.983 -0.351 -1.089 RESID 64 (P): ----- -0.155 ----- 0.004 0.349 ----- RESID 65 (L): 1.937 -0.878 ----- 2.179 0.365 -0.097 RESID 66 (Q): 2.203 -0.557 ----- 0.160 -1.181 -0.116 RESID 67 (P): ----- -0.376 ----- 0.599 0.032 ----- RESID 68 (S): -2.478 -0.332 ----- -0.080 -0.267 0.067 RESID 69 (S): 2.210 -0.292 ----- 0.555 -0.257 0.087 RESID 70 (T): 2.053 -0.172 ----- 0.200 -0.485 0.145 RESID 71 (M): -2.063 0.360 ----- -3.076 -0.292 0.260 RESID 72 (G): 5.738 ----- ----- 0.511 ----- 0.103 RESID 73 (Q): 0.943 -0.422 ----- 0.412 -0.514 0.189 RESID 74 (V): 0.197 -0.248 ----- -0.044 -0.578 0.299 RESID 75 (G): -0.795 ----- ----- 1.168 ----- 0.405 RESID 76 (R): -1.402 -0.805 ----- -0.323 -0.037 -0.253 RESID 77 (Q): -0.874 -0.169 ----- -0.701 -0.574 0.022 RESID 78 (L): -3.961 0.139 ----- -0.795 -0.706 0.007 RESID 79 (A): 0.285 -0.139 ----- -0.191 -0.231 -0.381 RESID 80 (I): 0.131 0.086 ----- -1.014 0.182 0.176 RESID 81 (I): ----- 0.074 ----- -0.396 0.190 -0.368 RESID 82 (G): ----- ----- ----- 1.133 ----- -0.506 RESID 83 (D): -3.159 -0.057 ----- 0.285 0.333 -0.519 RESID 84 (D): -3.304 -0.221 ----- -0.374 0.077 0.146 RESID 85 (I): 1.402 -0.065 ----- -0.803 0.451 -0.209 RESID 86 (N): -0.215 0.045 ----- -0.109 -0.942 0.237 RESID 87 (R): -0.425 0.036 ----- 0.259 -0.133 0.286 RESID 88 (R): -1.814 -0.035 ----- -1.383 -0.276 -0.626 RESID 89 (Y): 0.972 0.121 ----- 1.791 2.251 -0.501 RESID 90 (D): ----- 0.169 ----- 0.983 -0.534 0.762 RESID 91 (S): -1.189 0.086 ----- -0.609 -1.077 0.733 RESID 92 (E): 1.604 0.012 ----- 0.260 0.791 -0.856 RESID 93 (F): ----- -0.287 ----- 0.887 -1.539 -0.046 RESID 94 (Q): -2.265 -0.029 ----- 0.608 -0.524 -0.130 RESID 95 (T): -0.179 -0.114 ----- -0.033 -0.530 -0.731 RESID 96 (M): 3.364 0.095 ----- 2.165 1.002 0.398 RESID 97 (L): -2.811 -0.106 ----- 0.053 0.821 0.495 RESID 98 (Q): -0.571 -0.203 ----- 0.199 -0.787 -0.220 RESID 99 (H): 0.431 -0.015 ----- 0.353 -1.526 -0.259 RESID 100 (L): 1.563 -0.221 ----- 0.981 -0.241 0.427 RESID 101 (Q): -4.233 -0.024 ----- 0.364 0.872 0.033 RESID 102 (P): ----- 0.677 ----- -0.681 -0.357 ----- RESID 103 (T): 8.211 -0.135 ----- -0.813 1.261 1.517 RESID 104 (A): -0.967 -0.965 ----- 0.513 -0.534 0.209 RESID 105 (E): -1.948 -0.178 ----- -0.034 -0.111 -0.540 RESID 106 (N): -3.011 0.420 ----- -0.200 0.468 -0.645 RESID 107 (A): -2.808 -0.346 ----- 1.180 -0.583 0.533 RESID 108 (Y): 1.546 -0.734 ----- 0.660 0.423 0.782 RESID 109 (E): 2.612 -0.101 ----- 0.593 -0.077 0.686 RESID 110 (Y): -0.834 0.045 ----- -1.907 -2.245 0.508 RESID 111 (F): -1.332 -0.291 ----- 0.844 0.169 0.420 RESID 112 (T): 1.948 0.384 ----- 1.061 -0.087 -0.199 RESID 113 (K): 1.821 -0.263 ----- 1.679 1.160 0.947 RESID 114 (I): 0.867 -0.517 ----- 2.273 1.195 0.211 RESID 115 (A): -0.550 -0.761 ----- -0.506 -1.234 0.237 RESID 116 (T): -2.590 -0.505 ----- 1.037 -0.445 -0.041 RESID 117 (S): 0.508 -0.321 ----- 0.732 -0.477 -0.835 RESID 118 (L): 1.205 -0.410 ----- 0.513 -0.246 0.138 RESID 119 (F): -5.993 0.073 ----- -0.905 0.303 -1.802 RESID 120 (E): 4.033 -0.130 ----- 0.491 0.181 -0.564 RESID 121 (S): -5.159 0.111 ----- -2.457 -1.082 0.060 RESID 122 (G): 3.615 ----- ----- -0.595 ----- 0.141 RESID 123 (I): -2.889 -0.591 ----- 0.959 0.178 -0.187 RESID 124 (N): -4.385 -0.702 ----- -0.402 -2.618 -1.618 RESID 125 (W): -3.870 -0.110 ----- 0.275 0.634 -0.350 RESID 126 (G): 1.401 ----- ----- 1.175 ----- 0.352 RESID 127 (R): -2.576 -0.165 ----- 0.567 1.457 1.283 RESID 128 (V): 0.899 -0.315 ----- 1.813 -0.173 -0.323 RESID 129 (V): -0.659 -0.268 ----- 2.312 0.285 0.786 RESID 130 (A): 0.038 0.014 ----- -0.332 -0.739 0.820 RESID 131 (L): 0.753 -0.500 ----- -0.161 -1.569 -0.177 RESID 132 (L): 1.867 -0.384 ----- 1.135 -2.238 0.356 RESID 133 (G): -1.281 ----- ----- 0.610 ----- 0.410 RESID 134 (F): 2.530 -0.035 ----- 1.706 0.169 0.080 RESID 135 (G): -3.218 ----- ----- 0.545 ----- 0.832 RESID 136 (Y): -1.604 -0.261 ----- 1.654 -0.022 0.630 RESID 137 (R): -2.257 -0.396 ----- -0.631 -0.878 0.955 RESID 138 (L): 1.678 -0.284 ----- 0.485 -0.018 0.622 RESID 139 (A): -1.772 -0.336 ----- -0.133 -0.465 0.145 RESID 140 (L): 0.750 -0.128 ----- 0.354 0.537 -0.182 RESID 141 (H): -0.701 -0.138 ----- 0.903 1.401 0.040 RESID 142 (V): -4.345 -0.209 ----- 3.124 -2.117 0.741 RESID 143 (Y): 1.305 0.298 ----- 0.549 0.130 -0.600 RESID 144 (Q): 2.325 -0.282 ----- -0.036 -0.589 0.662 RESID 145 (H): -2.883 -0.095 ----- -1.118 -3.016 -0.161 RESID 146 (G): -0.864 ----- ----- 0.904 ----- 0.279 RESID 147 (L): -2.565 -0.149 ----- 0.072 -3.626 0.196 RESID 148 (T): ----- 0.328 ----- -3.006 1.286 ----- RESID 149 (G): ----- ----- ----- 2.224 ----- 0.230 RESID 150 (F): -3.544 -0.072 ----- 0.167 1.945 0.543 RESID 151 (L): 2.619 -0.062 ----- -0.340 0.562 0.416 RESID 152 (G): 2.981 ----- ----- -0.531 ----- 0.031 RESID 153 (Q): 1.161 -0.040 ----- -0.136 -1.282 -0.911 RESID 154 (V): -3.073 -0.911 ----- -0.248 0.243 -0.850 RESID 155 (T): -1.606 -0.134 ----- 0.367 0.008 -0.108 RESID 156 (R): -1.063 -0.148 ----- -0.012 -0.657 -0.676 RESID 157 (F): -0.591 0.059 ----- -3.533 -1.992 0.220 RESID 158 (V): -0.768 -0.515 ----- 0.580 1.053 -0.511 RESID 159 (V): -0.619 -0.316 ----- 1.122 1.919 -0.038 RESID 160 (D): -2.464 -0.145 ----- -0.484 0.442 0.472 RESID 161 (F): 0.066 -0.088 ----- 1.534 0.302 0.070 RESID 162 (M): -4.121 -0.156 ----- -0.004 -0.739 -0.118 RESID 163 (L): 4.422 -0.072 ----- 2.155 0.402 0.663 RESID 164 (H): -2.284 -0.288 ----- 1.606 -1.234 0.608 RESID 165 (H): -2.176 0.053 ----- -0.871 -3.124 0.230 RESID 166 (C): -7.338 0.247 ----- 0.792 -1.328 -0.745 RESID 167 (I): -0.069 -0.257 ----- -0.610 -0.464 0.010 RESID 168 (A): -0.848 -0.137 ----- -0.754 -1.476 0.289 RESID 169 (R): -0.911 -0.436 ----- 0.129 -0.312 -0.515 RESID 170 (W): 0.223 -0.406 ----- 1.164 0.163 -0.120 RESID 171 (I): -0.498 -0.199 ----- 0.530 0.257 -0.133 RESID 172 (A): 2.960 -0.395 ----- 0.848 -1.257 0.621 RESID 173 (Q): 1.297 -0.127 ----- 0.415 -0.572 0.305 RESID 174 (R): 0.211 0.029 ----- -0.339 -0.501 -0.435 RESID 175 (G): -1.090 ----- ----- -0.244 ----- 0.351 RESID 176 (G): 0.121 ----- ----- -1.278 ----- 0.503 RESID 177 (W): -3.562 -0.208 ----- 1.156 1.432 -0.639 RESID 178 (V): -5.381 -0.242 ----- 0.851 0.210 0.351 RESID 179 (A): 2.900 -0.469 ----- 1.510 -0.405 -0.284 RESID 180 (A): -3.159 -0.303 ----- -0.832 -0.194 0.743 RESID 181 (L): -1.776 -0.115 ----- -0.859 -0.306 -0.710 RESID 182 (N): -1.248 0.125 ----- -0.661 -0.637 -0.232 RESID 183 (L): -0.665 0.053 ----- -1.146 0.205 -0.270 RESID 184 (G): -0.489 ----- ----- -1.189 ----- -0.022 RESID 185 (N): -4.797 -0.177 ----- 0.414 -0.029 -0.420 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 153 Average Difference: 0.454 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 181 Average Difference: 0.122 +/- 0.303 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: 1.065 ppm Count: 166 Average Difference: -0.191 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 153 Average Difference: 0.211 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 159 Average Difference: 0.003 +/- 0.529 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.961 -0.127 RESID 19 (L): HA 4.523 4.523 4.803 -0.280 RESID 19 (L): CA 52.690 52.690 53.597 -0.907 RESID 19 (L): CB 41.808 41.808 41.028 0.780 RESID 19 (L): H 8.080 8.080 7.777 0.303 RESID 20 (P): HA 4.353 4.353 4.545 -0.192 RESID 20 (P): CA 62.826 62.826 62.783 0.043 RESID 20 (P): CB 31.969 31.969 32.333 -0.364 RESID 21 (S): N 116.268 116.268 113.951 2.317 RESID 21 (S): HA 4.249 4.249 4.436 -0.187 RESID 21 (S): CA 58.338 58.338 58.404 -0.066 RESID 21 (S): CB 63.856 63.856 64.431 -0.575 RESID 21 (S): H 8.246 8.246 8.112 0.134 RESID 22 (A): N 125.246 125.246 122.312 2.934 RESID 22 (A): HA 4.405 4.405 4.162 0.243 RESID 22 (A): CA 52.086 52.086 52.766 -0.680 RESID 22 (A): CB 19.582 19.582 19.105 0.477 RESID 22 (A): H 8.192 8.192 8.067 0.125 RESID 23 (S): N 114.236 114.236 115.531 -1.295 RESID 23 (S): HA 4.469 4.469 4.730 -0.261 RESID 23 (S): CA 57.386 57.386 56.851 0.535 RESID 23 (S): CB 64.582 64.582 65.850 -1.268 RESID 23 (S): H 8.081 8.081 8.182 -0.101 RESID 24 (E): N 124.005 124.005 124.779 -0.774 RESID 24 (E): HA 3.534 3.534 3.814 -0.280 RESID 24 (E): CA 59.772 59.772 59.959 -0.187 RESID 24 (E): CB 29.798 29.798 28.665 1.133 RESID 24 (E): H 8.702 8.702 9.173 -0.471 RESID 25 (E): N 118.390 118.390 118.807 -0.417 RESID 25 (E): HA 3.796 3.796 3.967 -0.171 RESID 25 (E): CA 59.939 59.939 59.113 0.826 RESID 25 (E): CB 29.217 29.217 28.446 0.771 RESID 25 (E): H 8.559 8.559 8.803 -0.244 RESID 26 (Q): N 120.776 120.776 119.605 1.171 RESID 26 (Q): HA 3.916 3.916 4.187 -0.271 RESID 26 (Q): CA 58.343 58.343 58.272 0.071 RESID 26 (Q): CB 28.119 28.119 28.276 -0.157 RESID 26 (Q): H 7.764 7.764 7.535 0.229 RESID 27 (V): N 118.723 118.723 121.624 -2.901 RESID 27 (V): HA 3.933 3.933 3.767 0.166 RESID 27 (V): CA 66.285 66.285 66.425 -0.140 RESID 27 (V): CB 31.596 31.596 31.453 0.143 RESID 27 (V): H 8.062 8.062 8.352 -0.290 RESID 28 (A): N 122.902 122.902 121.847 1.055 RESID 28 (A): HA 4.026 4.026 3.944 0.082 RESID 28 (A): CA 56.178 56.178 55.630 0.548 RESID 28 (A): CB 18.463 18.463 17.985 0.478 RESID 28 (A): H 8.412 8.412 8.102 0.310 RESID 29 (Q): N 117.996 117.996 118.558 -0.562 RESID 29 (Q): HA 4.084 4.084 4.211 -0.127 RESID 29 (Q): CA 59.063 59.063 58.927 0.136 RESID 29 (Q): CB 28.452 28.452 28.729 -0.277 RESID 29 (Q): H 7.900 7.900 7.809 0.091 RESID 30 (D): N 121.907 121.907 119.104 2.803 RESID 30 (D): HA 4.521 4.521 4.357 0.164 RESID 30 (D): CA 57.038 57.038 56.959 0.079 RESID 30 (D): CB 41.939 41.939 40.407 1.532 RESID 30 (D): H 8.888 8.888 8.224 0.664 RESID 31 (T): N 114.861 114.861 117.047 -2.186 RESID 31 (T): HA 3.493 3.493 3.261 0.232 RESID 31 (T): CA 66.946 66.946 67.123 -0.177 RESID 31 (T): CB 68.523 68.523 69.117 -0.594 RESID 31 (T): H 8.069 8.069 8.207 -0.138 RESID 32 (E): N 120.848 120.848 120.853 -0.005 RESID 32 (E): HA 3.597 3.597 3.815 -0.218 RESID 32 (E): CA 60.899 60.899 59.661 1.238 RESID 32 (E): CB 28.963 28.963 28.666 0.297 RESID 32 (E): H 7.578 7.578 8.180 -0.602 RESID 33 (E): N 117.741 117.741 120.500 -2.759 RESID 33 (E): HA 3.938 3.938 4.026 -0.087 RESID 33 (E): CA 58.768 58.768 59.152 -0.384 RESID 33 (E): CB 29.708 29.708 29.593 0.115 RESID 33 (E): H 7.446 7.446 7.873 -0.427 RESID 34 (V): N 120.239 120.239 120.300 -0.061 RESID 34 (V): HA 3.108 3.108 3.672 -0.564 RESID 34 (V): CA 66.979 66.979 65.872 1.107 RESID 34 (V): CB 31.884 31.884 31.374 0.510 RESID 34 (V): H 7.792 7.792 7.827 -0.035 RESID 35 (F): N 117.559 117.559 120.801 -3.242 RESID 35 (F): HA 4.209 4.209 4.054 0.155 RESID 35 (F): CA 61.592 61.592 61.986 -0.394 RESID 35 (F): CB 39.066 39.066 39.076 -0.010 RESID 35 (F): H 8.895 8.895 8.288 0.607 RESID 36 (R): N 116.705 116.705 118.999 -2.294 RESID 36 (R): HA 3.555 3.555 3.850 -0.295 RESID 36 (R): CA 59.906 59.906 58.751 1.155 RESID 36 (R): CB 29.654 29.654 29.524 0.130 RESID 36 (R): H 8.182 8.182 8.317 -0.135 RESID 37 (S): N 112.628 112.628 114.814 -2.186 RESID 37 (S): HA 4.122 4.122 4.113 0.009 RESID 37 (S): CA 61.258 61.258 61.843 -0.585 RESID 37 (S): CB 63.089 63.089 63.159 -0.070 RESID 37 (S): H 7.845 7.845 8.079 -0.234 RESID 38 (Y): N 122.458 122.458 125.474 -3.016 RESID 38 (Y): HA 3.927 3.927 4.459 -0.532 RESID 38 (Y): CA 62.006 62.006 61.624 0.382 RESID 38 (Y): CB 38.892 38.892 38.296 0.596 RESID 38 (Y): H 8.793 8.793 8.290 0.503 RESID 39 (V): N 115.951 115.951 119.055 -3.104 RESID 39 (V): HA 3.209 3.209 3.358 -0.149 RESID 39 (V): CA 65.982 65.982 65.813 0.169 RESID 39 (V): CB 30.884 30.884 31.198 -0.314 RESID 39 (V): H 8.348 8.348 7.869 0.479 RESID 40 (F): N 119.608 119.608 120.735 -1.127 RESID 40 (F): HA 3.915 3.915 3.940 -0.025 RESID 40 (F): CA 61.651 61.651 61.714 -0.063 RESID 40 (F): CB 39.411 39.411 38.992 0.418 RESID 40 (F): H 7.596 7.596 7.982 -0.386 RESID 41 (Y): N 117.686 117.686 120.354 -2.668 RESID 41 (Y): HA 3.818 3.818 4.014 -0.196 RESID 41 (Y): CA 63.446 63.446 60.900 2.546 RESID 41 (Y): CB 37.528 37.528 38.135 -0.607 RESID 41 (Y): H 8.578 8.578 8.296 0.282 RESID 42 (R): N 121.382 121.382 119.343 2.039 RESID 42 (R): HA 3.581 3.581 3.644 -0.063 RESID 42 (R): CA 57.999 57.999 60.052 -2.053 RESID 42 (R): CB 26.992 26.992 29.917 -2.925 RESID 42 (R): H 8.784 8.784 8.046 0.738 RESID 43 (H): N 118.684 118.684 118.100 0.584 RESID 43 (H): HA 4.291 4.291 4.241 0.050 RESID 43 (H): CA 60.041 60.041 59.878 0.163 RESID 43 (H): CB 27.938 27.938 29.777 -1.839 RESID 43 (H): H 8.268 8.268 8.122 0.146 RESID 44 (Q): N 117.841 117.841 119.345 -1.504 RESID 44 (Q): HA 3.638 3.638 3.720 -0.082 RESID 44 (Q): CA 58.681 58.681 58.903 -0.222 RESID 44 (Q): CB 28.977 28.977 28.285 0.692 RESID 44 (Q): H 7.722 7.722 7.656 0.066 RESID 45 (Q): N 117.756 117.756 116.373 1.383 RESID 45 (Q): HA 3.932 3.932 4.157 -0.225 RESID 45 (Q): CA 57.923 57.923 58.034 -0.111 RESID 45 (Q): CB 28.039 28.039 28.594 -0.555 RESID 45 (Q): H 7.808 7.808 7.730 0.078 RESID 46 (E): N 119.876 119.876 120.404 -0.528 RESID 46 (E): HA 3.951 3.951 3.933 0.018 RESID 46 (E): CA 58.956 58.956 59.309 -0.353 RESID 46 (E): CB 29.166 29.166 28.873 0.293 RESID 46 (E): H 7.781 7.781 8.262 -0.481 RESID 47 (Q): N 118.282 118.282 117.631 0.651 RESID 47 (Q): HA 3.800 3.800 4.253 -0.453 RESID 47 (Q): CA 57.892 57.892 58.450 -0.558 RESID 47 (Q): CB 28.662 28.662 28.569 0.093 RESID 47 (Q): H 7.775 7.775 8.001 -0.226 RESID 48 (E): N 118.519 118.519 116.501 2.018 RESID 48 (E): HA 4.009 4.009 4.108 -0.099 RESID 48 (E): CA 57.586 57.586 58.299 -0.713 RESID 48 (E): CB 28.922 28.922 29.124 -0.202 RESID 48 (E): H 7.721 7.721 7.875 -0.154 RESID 49 (A): N 121.657 121.657 122.648 -0.991 RESID 49 (A): HA 4.140 4.140 4.269 -0.129 RESID 49 (A): CA 53.389 53.389 53.391 -0.002 RESID 49 (A): CB 19.111 19.111 19.790 -0.679 RESID 49 (A): H 7.675 7.675 7.934 -0.259 RESID 50 (E): N 116.803 116.803 113.996 2.807 RESID 50 (E): HA 4.182 4.182 4.598 -0.416 RESID 50 (E): CA 56.420 56.420 54.811 1.609 RESID 50 (E): CB 29.798 29.798 31.916 -2.118 RESID 50 (E): H 8.106 8.106 7.785 0.322 RESID 51 (G): N 109.812 109.812 107.462 2.350 RESID 51 (G): CA 45.739 45.739 45.129 0.610 RESID 51 (G): H 8.060 8.060 8.584 -0.523 RESID 52 (V): N 118.668 118.668 116.117 2.551 RESID 52 (V): HA 4.001 4.001 4.467 -0.466 RESID 52 (V): CA 62.175 62.175 61.103 1.072 RESID 52 (V): CB 32.294 32.294 32.887 -0.593 RESID 52 (V): H 7.718 7.718 7.475 0.243 RESID 53 (A): N 125.624 125.624 124.528 1.096 RESID 53 (A): HA 4.220 4.220 4.148 0.072 RESID 53 (A): CA 51.869 51.869 52.499 -0.630 RESID 53 (A): CB 19.065 19.065 17.592 1.473 RESID 53 (A): H 8.073 8.073 8.669 -0.596 RESID 54 (A): N 123.638 123.638 121.354 2.284 RESID 54 (A): HA 4.472 4.472 4.618 -0.146 RESID 54 (A): CA 49.869 49.869 49.766 0.103 RESID 54 (A): CB 18.488 18.488 19.652 -1.164 RESID 54 (A): H 7.718 7.718 8.035 -0.317 RESID 55 (P): HA 4.292 4.292 4.361 -0.069 RESID 55 (P): CA 62.966 62.966 63.011 -0.045 RESID 55 (P): CB 31.754 31.754 32.412 -0.658 RESID 56 (A): N 124.218 124.218 122.624 1.594 RESID 56 (A): HA 4.220 4.220 4.443 -0.223 RESID 56 (A): CB 19.119 19.119 20.284 -1.165 RESID 56 (A): H 8.259 8.259 8.221 0.038 RESID 57 (D): N 120.884 120.884 121.212 -0.328 RESID 57 (D): HA 4.572 4.572 4.914 -0.342 RESID 57 (D): CA 52.742 52.742 53.756 -1.014 RESID 57 (D): CB 41.642 41.642 40.206 1.436 RESID 57 (D): H 7.829 7.829 8.166 -0.337 RESID 58 (P): HA 4.052 4.052 4.305 -0.253 RESID 58 (P): CA 64.128 64.128 63.512 0.616 RESID 58 (P): CB 31.989 31.989 32.224 -0.235 RESID 59 (E): HA 4.549 4.549 4.308 0.241 RESID 59 (E): CA 54.266 54.266 56.419 -2.153 RESID 59 (E): CB 29.285 29.285 30.283 -0.998 RESID 60 (M): HA 3.846 3.846 4.231 -0.385 RESID 60 (M): CA 57.219 57.219 58.202 -0.983 RESID 60 (M): CB 31.894 31.894 32.530 -0.636 RESID 60 (M): H 7.070 7.070 8.519 -1.449 RESID 61 (V): N 113.014 113.014 115.734 -2.720 RESID 61 (V): HA 4.051 4.051 3.957 0.094 RESID 61 (V): CA 62.799 62.799 62.780 0.019 RESID 61 (V): CB 31.993 31.993 30.846 1.147 RESID 61 (V): H 6.833 6.833 7.787 -0.954 RESID 62 (T): N 110.188 110.188 113.907 -3.719 RESID 62 (T): HA 4.230 4.230 4.260 -0.030 RESID 62 (T): CA 60.947 60.947 62.868 -1.921 RESID 62 (T): CB 69.192 69.192 69.573 -0.381 RESID 62 (T): H 7.101 7.101 7.665 -0.564 RESID 63 (L): N 125.158 125.158 123.185 1.973 RESID 63 (L): HA 4.205 4.205 4.705 -0.500 RESID 63 (L): CA 52.688 52.688 50.464 2.224 RESID 63 (L): CB 42.252 42.252 41.725 0.527 RESID 63 (L): H 7.079 7.079 8.331 -1.252 RESID 64 (P): HA 4.282 4.282 4.344 -0.062 RESID 64 (P): CA 62.613 62.613 62.128 0.485 RESID 64 (P): CB 30.705 30.705 30.782 -0.077 RESID 65 (L): N 122.384 122.384 125.263 -2.879 RESID 65 (L): HA 4.234 4.234 4.016 0.218 RESID 65 (L): CA 54.499 54.499 55.726 -1.227 RESID 65 (L): CB 43.438 43.438 42.706 0.732 RESID 65 (L): H 7.653 7.653 7.250 0.403 RESID 66 (Q): N 121.802 121.802 122.000 -0.198 RESID 66 (Q): HA 4.209 4.209 4.695 -0.486 RESID 66 (Q): CA 52.783 52.783 53.274 -0.491 RESID 66 (Q): CB 28.136 28.136 28.636 -0.499 RESID 66 (Q): H 8.634 8.634 8.503 0.131 RESID 67 (P): HA 4.139 4.139 4.474 -0.335 RESID 67 (P): CA 64.488 64.488 63.980 0.508 RESID 67 (P): CB 32.003 32.003 31.781 0.222 RESID 68 (S): N 111.024 111.024 112.979 -1.955 RESID 68 (S): HA 4.313 4.313 4.469 -0.156 RESID 68 (S): CA 57.991 57.991 58.297 -0.306 RESID 68 (S): CB 63.252 63.252 63.523 -0.271 RESID 68 (S): H 8.119 8.119 8.384 -0.265 RESID 69 (S): N 117.598 117.598 116.244 1.354 RESID 69 (S): HA 4.440 4.440 4.759 -0.319 RESID 69 (S): CA 57.518 57.518 57.241 0.277 RESID 69 (S): CB 64.587 64.587 65.541 -0.954 RESID 69 (S): H 7.723 7.723 7.468 0.255 RESID 70 (T): N 121.887 121.887 118.942 2.945 RESID 70 (T): HA 3.873 3.873 4.062 -0.189 RESID 70 (T): CA 66.723 66.723 66.048 0.675 RESID 70 (T): CB 68.385 68.385 68.883 -0.498 RESID 70 (T): H 8.827 8.827 8.584 0.243 RESID 71 (M): N 117.344 117.344 120.732 -3.388 RESID 71 (M): HA 4.469 4.469 4.155 0.314 RESID 71 (M): CA 56.260 56.260 59.465 -3.205 RESID 71 (M): CB 31.696 31.696 31.839 -0.143 RESID 71 (M): H 8.454 8.454 8.010 0.444 RESID 72 (G): N 108.884 108.884 103.749 5.135 RESID 72 (G): CA 46.884 46.884 46.929 -0.045 RESID 72 (G): H 7.979 7.979 8.217 -0.238 RESID 73 (Q): N 121.522 121.522 119.998 1.524 RESID 73 (Q): HA 3.857 3.857 4.354 -0.497 RESID 73 (Q): CA 58.220 58.220 57.348 0.872 RESID 73 (Q): CB 28.309 28.309 28.758 -0.449 RESID 73 (Q): H 7.859 7.859 7.951 -0.092 RESID 74 (V): N 121.291 121.291 121.234 0.057 RESID 74 (V): HA 3.359 3.359 3.774 -0.415 RESID 74 (V): CA 67.150 67.150 66.034 1.116 RESID 74 (V): CB 31.249 31.249 31.696 -0.447 RESID 74 (V): H 8.155 8.155 7.839 0.316 RESID 75 (G): N 105.037 105.037 106.140 -1.103 RESID 75 (G): CA 48.385 48.385 47.500 0.885 RESID 75 (G): H 8.154 8.154 8.044 0.110 RESID 76 (R): N 119.292 119.292 121.073 -1.781 RESID 76 (R): HA 3.320 3.320 3.425 -0.105 RESID 76 (R): CA 59.540 59.540 59.123 0.417 RESID 76 (R): CB 30.130 30.130 29.698 0.432 RESID 76 (R): H 7.512 7.512 7.693 -0.181 RESID 77 (Q): N 118.008 118.008 118.744 -0.736 RESID 77 (Q): HA 3.951 3.951 4.024 -0.073 RESID 77 (Q): CA 58.337 58.337 58.624 -0.287 RESID 77 (Q): CB 27.512 27.512 28.191 -0.679 RESID 77 (Q): H 7.852 7.852 7.474 0.378 RESID 78 (L): N 116.018 116.018 119.548 -3.530 RESID 78 (L): HA 4.078 4.078 3.956 0.122 RESID 78 (L): CA 57.391 57.391 58.184 -0.793 RESID 78 (L): CB 40.999 40.999 41.728 -0.729 RESID 78 (L): H 8.412 8.412 8.406 0.006 RESID 79 (A): N 120.914 120.914 119.265 1.649 RESID 79 (A): HA 3.896 3.896 3.773 0.123 RESID 79 (A): CA 54.789 54.789 54.635 0.154 RESID 79 (A): CB 17.880 17.880 18.253 -0.373 RESID 79 (A): H 7.789 7.789 8.071 -0.282 RESID 80 (I): N 117.984 117.984 117.409 0.575 RESID 80 (I): HA 3.895 3.895 3.712 0.183 RESID 80 (I): CA 63.576 63.576 64.560 -0.984 RESID 80 (I): CB 38.607 38.607 38.421 0.186 RESID 80 (I): H 7.690 7.690 7.359 0.331 RESID 81 (I): HA 3.984 3.984 3.897 0.087 RESID 81 (I): CA 63.608 63.608 64.253 -0.645 RESID 81 (I): CB 37.587 37.587 37.307 0.280 RESID 81 (I): H 7.910 7.910 8.160 -0.250 RESID 82 (G): CA 45.566 45.566 44.553 1.013 RESID 82 (G): H 7.765 7.765 8.261 -0.496 RESID 83 (D): N 119.914 119.914 122.840 -2.926 RESID 83 (D): HA 4.332 4.332 4.316 0.016 RESID 83 (D): CA 58.161 58.161 57.614 0.547 RESID 83 (D): CB 41.771 41.771 41.150 0.621 RESID 83 (D): H 7.400 7.400 7.797 -0.397 RESID 84 (D): N 116.566 116.566 119.665 -3.099 RESID 84 (D): HA 4.200 4.200 4.426 -0.226 RESID 84 (D): CA 57.270 57.270 57.215 0.055 RESID 84 (D): CB 40.593 40.593 40.320 0.273 RESID 84 (D): H 8.523 8.523 8.241 0.282 RESID 85 (I): N 120.454 120.454 118.914 1.540 RESID 85 (I): HA 3.753 3.753 3.796 -0.043 RESID 85 (I): CA 63.782 63.782 64.623 -0.840 RESID 85 (I): CB 37.546 37.546 37.207 0.339 RESID 85 (I): H 7.707 7.707 8.040 -0.333 RESID 86 (N): N 118.583 118.583 118.821 -0.238 RESID 86 (N): HA 4.472 4.472 4.446 0.026 RESID 86 (N): CA 56.087 56.087 56.524 -0.437 RESID 86 (N): CB 37.614 37.614 38.718 -1.104 RESID 86 (N): H 8.440 8.440 8.065 0.375 RESID 87 (R): N 117.819 117.819 118.031 -0.212 RESID 87 (R): HA 4.043 4.043 3.958 0.085 RESID 87 (R): CA 59.035 59.035 58.746 0.289 RESID 87 (R): CB 29.845 29.845 29.730 0.115 RESID 87 (R): H 8.214 8.214 7.885 0.329 RESID 88 (R): N 117.971 117.971 120.101 -2.130 RESID 88 (R): HA 3.965 3.965 4.031 -0.066 RESID 88 (R): CA 58.161 58.161 59.145 -0.984 RESID 88 (R): CB 30.376 30.376 30.605 -0.229 RESID 88 (R): H 7.438 7.438 8.199 -0.761 RESID 89 (Y): N 114.591 114.591 114.117 0.474 RESID 89 (Y): HA 4.753 4.753 4.969 -0.216 RESID 89 (Y): CA 59.481 59.481 57.315 2.166 RESID 89 (Y): CB 39.610 39.610 37.407 2.203 RESID 89 (Y): H 7.635 7.635 8.231 -0.596 RESID 90 (D): HA 4.820 4.820 4.576 0.244 RESID 90 (D): CA 58.200 58.200 56.709 1.491 RESID 90 (D): CB 41.407 41.407 40.940 0.467 RESID 90 (D): H 8.282 8.282 7.712 0.570 RESID 91 (S): N 115.266 115.266 115.356 -0.090 RESID 91 (S): HA 4.170 4.170 4.421 -0.251 RESID 91 (S): CA 61.780 61.780 61.688 0.092 RESID 91 (S): CB 61.891 61.891 62.996 -1.105 RESID 91 (S): H 8.717 8.717 8.030 0.686 RESID 92 (E): N 122.093 122.093 119.232 2.861 RESID 92 (E): HA 4.056 4.056 4.150 -0.094 RESID 92 (E): CA 58.928 58.928 58.546 0.382 RESID 92 (E): CB 29.796 29.796 29.113 0.683 RESID 92 (E): H 8.025 8.025 8.696 -0.671 RESID 93 (F): HA 4.171 4.171 4.340 -0.169 RESID 93 (F): CA 60.704 60.704 60.745 -0.042 RESID 93 (F): CB 38.780 38.780 40.274 -1.494 RESID 93 (F): H 7.801 7.801 7.920 -0.119 RESID 94 (Q): N 118.578 118.578 118.655 -0.077 RESID 94 (Q): HA 3.847 3.847 3.856 -0.009 RESID 94 (Q): CA 59.981 59.981 59.082 0.899 RESID 94 (Q): CB 28.415 28.415 28.314 0.101 RESID 94 (Q): H 8.609 8.609 9.085 -0.476 RESID 95 (T): N 116.128 116.128 116.970 -0.842 RESID 95 (T): HA 3.811 3.811 3.933 -0.122 RESID 95 (T): CA 66.391 66.391 66.757 -0.366 RESID 95 (T): CB 68.361 68.361 68.806 -0.445 RESID 95 (T): H 7.826 7.826 7.789 0.037 RESID 96 (M): N 120.474 120.474 117.316 3.158 RESID 96 (M): HA 3.933 3.933 3.738 0.195 RESID 96 (M): CA 59.949 59.949 57.967 1.982 RESID 96 (M): CB 33.087 33.087 32.003 1.084 RESID 96 (M): H 7.728 7.728 7.215 0.513 RESID 97 (L): N 118.904 118.904 120.963 -2.059 RESID 97 (L): HA 3.604 3.604 3.708 -0.104 RESID 97 (L): CA 57.771 57.771 57.831 -0.060 RESID 97 (L): CB 40.836 40.836 40.373 0.463 RESID 97 (L): H 8.112 8.112 7.647 0.465 RESID 98 (Q): N 116.798 116.798 116.917 -0.119 RESID 98 (Q): HA 4.003 4.003 4.154 -0.151 RESID 98 (Q): CA 58.337 58.337 58.458 -0.121 RESID 98 (Q): CB 27.659 27.659 28.767 -1.108 RESID 98 (Q): H 7.754 7.754 8.240 -0.486 RESID 99 (H): N 115.943 115.943 117.268 -1.325 RESID 99 (H): HA 4.442 4.442 4.319 0.123 RESID 99 (H): CA 57.025 57.025 56.816 0.209 RESID 99 (H): CB 28.848 28.848 30.371 -1.523 RESID 99 (H): H 7.504 7.504 7.573 -0.069 RESID 100 (L): N 121.347 121.347 120.528 0.819 RESID 100 (L): HA 3.803 3.803 3.977 -0.174 RESID 100 (L): CA 56.801 56.801 56.805 -0.004 RESID 100 (L): CB 42.563 42.563 42.566 -0.002 RESID 100 (L): H 8.013 8.013 7.612 0.401 RESID 101 (Q): N 110.029 110.029 114.690 -4.661 RESID 101 (Q): HA 4.003 4.003 4.144 -0.141 RESID 101 (Q): CA 55.685 55.685 55.514 0.171 RESID 101 (Q): CB 27.301 27.301 26.314 0.987 RESID 101 (Q): H 7.763 7.763 7.896 -0.133 RESID 102 (P): HA 4.926 4.926 4.558 0.368 RESID 102 (P): CA 62.372 62.372 63.163 -0.791 RESID 102 (P): CB 31.963 31.963 32.578 -0.615 RESID 103 (T): N 114.119 114.119 105.784 8.335 RESID 103 (T): HA 4.420 4.420 4.530 -0.110 RESID 103 (T): CA 58.716 58.716 59.286 -0.570 RESID 103 (T): CB 72.929 72.929 72.084 0.845 RESID 103 (T): H 9.386 9.386 7.864 1.522 RESID 104 (A): N 120.374 120.374 121.324 -0.950 RESID 104 (A): HA 3.737 3.737 4.457 -0.720 RESID 104 (A): CA 54.782 54.782 54.367 0.415 RESID 104 (A): CB 18.050 18.050 18.288 -0.238 RESID 104 (A): H 8.723 8.723 8.434 0.289 RESID 105 (E): N 113.834 113.834 115.122 -1.288 RESID 105 (E): HA 4.122 4.122 4.261 -0.139 RESID 105 (E): CA 58.707 58.707 58.635 0.072 RESID 105 (E): CB 29.445 29.445 29.502 -0.057 RESID 105 (E): H 7.969 7.969 8.560 -0.591 RESID 106 (N): N 114.135 114.135 116.672 -2.537 RESID 106 (N): HA 4.781 4.781 4.290 0.491 RESID 106 (N): CA 52.222 52.222 52.486 -0.264 RESID 106 (N): CB 38.983 38.983 38.941 0.042 RESID 106 (N): H 7.151 7.151 7.685 -0.534 RESID 107 (A): N 121.280 121.280 123.561 -2.281 RESID 107 (A): HA 3.858 3.858 4.114 -0.256 RESID 107 (A): CA 56.988 56.988 55.390 1.598 RESID 107 (A): CB 18.278 18.278 18.755 -0.477 RESID 107 (A): H 7.940 7.940 7.959 -0.019 RESID 108 (Y): N 117.339 117.339 115.871 1.468 RESID 108 (Y): HA 3.048 3.048 3.852 -0.804 RESID 108 (Y): CA 60.578 60.578 59.883 0.695 RESID 108 (Y): CB 36.804 36.804 36.600 0.204 RESID 108 (Y): H 8.783 8.783 7.927 0.856 RESID 109 (E): N 123.316 123.316 121.174 2.142 RESID 109 (E): HA 3.681 3.681 3.687 -0.006 RESID 109 (E): CA 59.152 59.152 58.911 0.241 RESID 109 (E): CB 28.782 28.782 28.891 -0.109 RESID 109 (E): H 8.084 8.084 7.242 0.842 RESID 110 (Y): N 117.254 117.254 117.346 -0.092 RESID 110 (Y): HA 4.339 4.339 4.353 -0.014 RESID 110 (Y): CA 58.527 58.527 58.518 0.009 RESID 110 (Y): CB 36.323 36.323 38.101 -1.778 RESID 110 (Y): H 8.282 8.282 7.647 0.635 RESID 111 (F): N 119.028 119.028 121.045 -2.017 RESID 111 (F): HA 3.889 3.889 4.161 -0.272 RESID 111 (F): CA 62.350 62.350 61.025 1.325 RESID 111 (F): CB 39.369 39.369 39.182 0.187 RESID 111 (F): H 9.197 9.197 8.819 0.378 RESID 112 (T): N 113.669 113.669 112.178 1.491 RESID 112 (T): HA 3.411 3.411 3.258 0.153 RESID 112 (T): CA 67.185 67.185 66.715 0.470 RESID 112 (T): CB 68.294 68.294 68.261 0.033 RESID 112 (T): H 8.315 8.315 8.531 -0.216 RESID 113 (K): N 124.090 124.090 122.599 1.491 RESID 113 (K): HA 3.854 3.854 4.123 -0.269 RESID 113 (K): CA 60.416 60.416 59.057 1.359 RESID 113 (K): CB 33.219 33.219 32.146 1.073 RESID 113 (K): H 8.335 8.335 7.149 1.186 RESID 114 (I): N 120.457 120.457 119.340 1.117 RESID 114 (I): HA 3.145 3.145 3.661 -0.516 RESID 114 (I): CA 65.550 65.550 63.250 2.300 RESID 114 (I): CB 37.402 37.402 36.203 1.199 RESID 114 (I): H 8.042 8.042 7.813 0.229 RESID 115 (A): N 121.066 121.066 123.039 -1.973 RESID 115 (A): HA 3.219 3.219 3.881 -0.662 RESID 115 (A): CA 54.940 54.940 55.251 -0.311 RESID 115 (A): CB 16.345 16.345 17.237 -0.892 RESID 115 (A): H 8.208 8.208 7.924 0.284 RESID 116 (T): N 112.803 112.803 115.334 -2.531 RESID 116 (T): HA 3.808 3.808 4.145 -0.337 RESID 116 (T): CA 67.557 67.557 66.795 0.762 RESID 116 (T): CB 68.431 68.431 68.812 -0.381 RESID 116 (T): H 7.893 7.893 7.917 -0.024 RESID 117 (S): N 115.935 115.935 117.116 -1.181 RESID 117 (S): HA 4.070 4.070 4.175 -0.105 RESID 117 (S): CA 61.879 61.879 61.726 0.153 RESID 117 (S): CB 62.907 62.907 63.137 -0.230 RESID 117 (S): H 7.139 7.139 7.822 -0.683 RESID 118 (L): N 123.462 123.462 123.185 0.277 RESID 118 (L): HA 3.596 3.596 3.860 -0.264 RESID 118 (L): CA 58.014 58.014 57.580 0.434 RESID 118 (L): CB 41.687 41.687 42.191 -0.504 RESID 118 (L): H 7.844 7.844 7.636 0.208 RESID 119 (F): N 110.270 110.270 113.656 -3.386 RESID 119 (F): HA 4.721 4.721 4.925 -0.204 RESID 119 (F): CA 58.698 58.698 56.675 2.023 RESID 119 (F): CB 38.838 38.838 36.977 1.861 RESID 119 (F): H 6.878 6.878 8.421 -1.543 RESID 120 (E): N 123.135 123.135 120.094 3.041 RESID 120 (E): HA 4.016 4.016 4.253 -0.237 RESID 120 (E): CA 59.532 59.532 59.018 0.514 RESID 120 (E): CB 29.337 29.337 30.094 -0.757 RESID 120 (E): H 7.551 7.551 7.612 -0.061 RESID 121 (S): N 107.983 107.983 111.221 -3.238 RESID 121 (S): HA 4.522 4.522 4.590 -0.068 RESID 121 (S): CA 57.342 57.342 58.361 -1.020 RESID 121 (S): CB 63.353 63.353 64.053 -0.700 RESID 121 (S): H 7.712 7.712 8.285 -0.573 RESID 122 (G): N 110.748 110.748 109.333 1.415 RESID 122 (G): CA 44.419 44.419 45.270 -0.852 RESID 122 (G): H 7.317 7.317 7.902 -0.585 RESID 123 (I): N 117.061 117.061 123.581 -6.520 RESID 123 (I): HA 3.724 3.724 4.201 -0.477 RESID 123 (I): CA 61.383 61.383 60.002 1.381 RESID 123 (I): CB 40.588 40.588 38.354 2.234 RESID 123 (I): H 7.963 7.963 8.252 -0.289 RESID 124 (N): N 117.915 117.915 123.929 -6.014 RESID 124 (N): HA 4.204 4.204 4.946 -0.742 RESID 124 (N): CA 51.886 51.886 51.533 0.353 RESID 124 (N): CB 39.033 39.033 41.134 -2.101 RESID 124 (N): H 6.434 6.434 7.852 -1.418 RESID 125 (W): N 119.673 119.673 123.159 -3.486 RESID 125 (W): HA 4.470 4.470 4.548 -0.078 RESID 125 (W): CA 61.257 61.257 60.991 0.266 RESID 125 (W): CB 30.287 30.287 29.856 0.431 RESID 125 (W): H 8.824 8.824 9.095 -0.271 RESID 126 (G): N 107.516 107.516 105.052 2.464 RESID 126 (G): CA 48.294 48.294 47.221 1.073 RESID 126 (G): H 9.118 9.118 8.393 0.725 RESID 127 (R): N 119.610 119.610 121.925 -2.315 RESID 127 (R): HA 3.742 3.742 3.980 -0.238 RESID 127 (R): CA 59.551 59.551 58.983 0.568 RESID 127 (R): CB 31.163 31.163 29.855 1.308 RESID 127 (R): H 8.616 8.616 7.575 1.041 RESID 128 (V): N 120.289 120.289 120.254 0.035 RESID 128 (V): HA 3.662 3.662 3.985 -0.323 RESID 128 (V): CA 68.387 68.387 67.014 1.373 RESID 128 (V): CB 31.127 31.127 31.561 -0.434 RESID 128 (V): H 7.762 7.762 8.004 -0.242 RESID 129 (V): N 119.577 119.577 117.021 2.556 RESID 129 (V): HA 3.449 3.449 3.665 -0.216 RESID 129 (V): CA 67.772 67.772 66.595 1.177 RESID 129 (V): CB 30.918 30.918 30.560 0.358 RESID 129 (V): H 8.433 8.433 8.432 0.001 RESID 130 (A): N 123.330 123.330 123.590 -0.260 RESID 130 (A): HA 4.069 4.069 4.076 -0.007 RESID 130 (A): CA 54.978 54.978 55.212 -0.234 RESID 130 (A): CB 17.446 17.446 18.317 -0.871 RESID 130 (A): H 8.766 8.766 8.047 0.719 RESID 131 (L): N 120.040 120.040 119.909 0.131 RESID 131 (L): HA 3.961 3.961 4.430 -0.469 RESID 131 (L): CA 58.353 58.353 58.157 0.196 RESID 131 (L): CB 40.750 40.750 42.378 -1.628 RESID 131 (L): H 8.178 8.178 7.960 0.218 RESID 132 (L): N 119.150 119.150 117.211 1.939 RESID 132 (L): HA 3.952 3.952 4.320 -0.368 RESID 132 (L): CA 58.620 58.620 57.680 0.940 RESID 132 (L): CB 38.835 38.835 41.014 -2.179 RESID 132 (L): H 7.927 7.927 7.641 0.286 RESID 133 (G): N 107.066 107.066 108.227 -1.161 RESID 133 (G): CA 48.339 48.339 47.650 0.689 RESID 133 (G): H 8.752 8.752 8.230 0.522 RESID 134 (F): N 123.521 123.521 121.147 2.374 RESID 134 (F): HA 4.601 4.601 4.527 0.074 RESID 134 (F): CA 59.884 59.884 58.111 1.773 RESID 134 (F): CB 38.622 38.622 38.191 0.432 RESID 134 (F): H 8.606 8.606 8.407 0.199 RESID 135 (G): N 106.412 106.412 109.717 -3.305 RESID 135 (G): CA 47.731 47.731 47.157 0.574 RESID 135 (G): H 8.715 8.715 7.872 0.843 RESID 136 (Y): N 121.461 121.461 123.421 -1.960 RESID 136 (Y): HA 4.116 4.116 4.347 -0.231 RESID 136 (Y): CA 61.564 61.564 61.672 -0.108 RESID 136 (Y): CB 38.469 38.469 38.894 -0.425 RESID 136 (Y): H 8.809 8.809 8.205 0.604 RESID 137 (R): N 117.518 117.518 120.149 -2.631 RESID 137 (R): HA 3.647 3.647 4.162 -0.515 RESID 137 (R): CA 58.904 58.904 59.377 -0.473 RESID 137 (R): CB 29.189 29.189 30.037 -0.848 RESID 137 (R): H 8.646 8.646 7.889 0.757 RESID 138 (L): N 121.658 121.658 119.655 2.003 RESID 138 (L): HA 3.905 3.905 4.242 -0.337 RESID 138 (L): CA 58.454 58.454 58.452 0.002 RESID 138 (L): CB 41.801 41.801 42.300 -0.499 RESID 138 (L): H 9.065 9.065 8.570 0.495 RESID 139 (A): N 120.012 120.012 120.933 -0.921 RESID 139 (A): HA 4.004 4.004 4.441 -0.437 RESID 139 (A): CA 55.174 55.174 54.959 0.215 RESID 139 (A): CB 17.943 17.943 18.423 -0.480 RESID 139 (A): H 8.237 8.237 8.042 0.195 RESID 140 (L): N 119.522 119.522 120.608 -1.086 RESID 140 (L): HA 4.000 4.000 4.061 -0.061 RESID 140 (L): CA 57.805 57.805 57.723 0.082 RESID 140 (L): CB 42.324 42.324 41.986 0.338 RESID 140 (L): H 8.191 8.191 8.174 0.017 RESID 141 (H): N 117.834 117.834 118.931 -1.097 RESID 141 (H): HA 4.183 4.183 4.306 -0.123 RESID 141 (H): CA 60.960 60.960 60.192 0.768 RESID 141 (H): CB 31.708 31.708 30.263 1.445 RESID 141 (H): H 8.253 8.253 8.338 -0.085 RESID 142 (V): N 113.700 113.700 113.849 -0.149 RESID 142 (V): HA 3.887 3.887 4.215 -0.328 RESID 142 (V): CA 65.948 65.948 63.742 2.206 RESID 142 (V): CB 30.264 30.264 32.111 -1.847 RESID 142 (V): H 8.455 8.455 7.324 1.131 RESID 143 (Y): N 123.307 123.307 121.726 1.581 RESID 143 (Y): HA 4.320 4.320 4.058 0.262 RESID 143 (Y): CA 61.934 61.934 62.217 -0.283 RESID 143 (Y): CB 38.779 38.779 39.091 -0.312 RESID 143 (Y): H 7.750 7.750 8.135 -0.385 RESID 144 (Q): N 118.560 118.560 117.294 1.266 RESID 144 (Q): HA 3.686 3.686 3.865 -0.179 RESID 144 (Q): CA 58.055 58.055 58.648 -0.593 RESID 144 (Q): CB 27.859 27.859 28.526 -0.666 RESID 144 (Q): H 8.486 8.486 8.213 0.273 RESID 145 (H): N 114.312 114.312 116.299 -1.987 RESID 145 (H): HA 4.330 4.330 4.348 -0.018 RESID 145 (H): CA 56.178 56.178 57.511 -1.333 RESID 145 (H): CB 27.751 27.751 30.328 -2.577 RESID 145 (H): H 7.350 7.350 7.792 -0.442 RESID 146 (G): N 106.537 106.537 106.486 0.051 RESID 146 (G): CA 45.715 45.715 45.000 0.715 RESID 146 (G): H 7.471 7.471 7.508 -0.037 RESID 147 (L): N 123.302 123.302 121.897 1.405 RESID 147 (L): HA 4.496 4.496 4.796 -0.300 RESID 147 (L): CA 54.259 54.259 54.171 0.088 RESID 147 (L): CB 41.033 41.033 45.483 -4.450 RESID 147 (L): H 7.933 7.933 8.016 -0.083 RESID 148 (T): HA 4.523 4.523 4.597 -0.074 RESID 148 (T): CA 61.027 61.027 61.372 -0.345 RESID 148 (T): CB 70.359 70.359 70.423 -0.064 RESID 149 (G): CA 47.016 47.016 45.862 1.154 RESID 149 (G): H 8.458 8.458 9.138 -0.680 RESID 150 (F): N 123.408 123.408 119.466 3.942 RESID 150 (F): HA 4.555 4.555 4.751 -0.196 RESID 150 (F): CA 57.964 57.964 57.179 0.785 RESID 150 (F): CB 42.911 42.911 39.439 3.472 RESID 150 (F): H 9.331 9.331 8.191 1.140 RESID 151 (L): N 123.032 123.032 120.513 2.519 RESID 151 (L): HA 3.859 3.859 3.984 -0.125 RESID 151 (L): CA 58.454 58.454 58.271 0.183 RESID 151 (L): CB 40.948 40.948 39.927 1.021 RESID 151 (L): H 8.470 8.470 7.935 0.535 RESID 152 (G): N 108.386 108.386 106.791 1.595 RESID 152 (G): CA 46.676 46.676 47.241 -0.565 RESID 152 (G): H 8.577 8.577 8.520 0.057 RESID 153 (Q): N 122.055 122.055 121.084 0.971 RESID 153 (Q): HA 3.532 3.532 3.553 -0.021 RESID 153 (Q): CA 57.844 57.844 58.434 -0.590 RESID 153 (Q): CB 26.442 26.442 28.120 -1.678 RESID 153 (Q): H 7.106 7.106 8.004 -0.898 RESID 154 (V): N 116.706 116.706 119.701 -2.995 RESID 154 (V): HA 2.428 2.428 3.346 -0.918 RESID 154 (V): CA 66.089 66.089 66.439 -0.350 RESID 154 (V): CB 31.463 31.463 30.822 0.641 RESID 154 (V): H 7.033 7.033 8.038 -1.005 RESID 155 (T): N 114.165 114.165 113.871 0.294 RESID 155 (T): HA 3.317 3.317 3.487 -0.170 RESID 155 (T): CA 67.050 67.050 66.078 0.972 RESID 155 (T): CB 68.307 68.307 68.000 0.307 RESID 155 (T): H 7.860 7.860 8.099 -0.239 RESID 156 (R): N 119.890 119.890 121.653 -1.763 RESID 156 (R): HA 3.769 3.769 3.980 -0.211 RESID 156 (R): CA 58.769 58.769 58.818 -0.049 RESID 156 (R): CB 28.693 28.693 29.522 -0.829 RESID 156 (R): H 7.019 7.019 7.772 -0.753 RESID 157 (F): N 118.242 118.242 119.063 -0.821 RESID 157 (F): HA 4.426 4.426 4.356 0.070 RESID 157 (F): CA 56.928 56.928 61.004 -4.076 RESID 157 (F): CB 35.794 35.794 37.791 -1.997 RESID 157 (F): H 8.030 8.030 8.199 -0.169 RESID 158 (V): N 118.961 118.961 119.332 -0.371 RESID 158 (V): HA 3.425 3.425 3.919 -0.494 RESID 158 (V): CA 67.288 67.288 67.147 0.141 RESID 158 (V): CB 31.554 31.554 31.368 0.186 RESID 158 (V): H 7.607 7.607 8.235 -0.628 RESID 159 (V): N 119.773 119.773 120.006 -0.233 RESID 159 (V): HA 3.358 3.358 3.615 -0.257 RESID 159 (V): CA 67.570 67.570 66.168 1.402 RESID 159 (V): CB 32.355 32.355 30.635 1.720 RESID 159 (V): H 8.039 8.039 8.125 -0.086 RESID 160 (D): N 118.382 118.382 120.459 -2.077 RESID 160 (D): HA 4.293 4.293 4.447 -0.154 RESID 160 (D): CA 57.567 57.567 57.561 0.006 RESID 160 (D): CB 41.474 41.474 40.922 0.552 RESID 160 (D): H 8.752 8.752 8.328 0.424 RESID 161 (F): N 119.972 119.972 121.228 -1.256 RESID 161 (F): HA 4.175 4.175 4.234 -0.059 RESID 161 (F): CA 62.688 62.688 61.304 1.384 RESID 161 (F): CB 39.789 39.789 39.297 0.492 RESID 161 (F): H 8.558 8.558 8.581 -0.023 RESID 162 (M): N 116.261 116.261 120.212 -3.951 RESID 162 (M): HA 3.702 3.702 4.017 -0.315 RESID 162 (M): CA 59.342 59.342 59.737 -0.395 RESID 162 (M): CB 32.081 32.081 32.888 -0.807 RESID 162 (M): H 8.597 8.597 8.800 -0.203 RESID 163 (L): N 119.069 119.069 114.729 4.340 RESID 163 (L): HA 3.952 3.952 4.045 -0.093 RESID 163 (L): CA 57.856 57.856 55.728 2.128 RESID 163 (L): CB 42.236 42.236 41.801 0.435 RESID 163 (L): H 8.291 8.291 7.632 0.659 RESID 164 (H): N 113.591 113.591 115.920 -2.329 RESID 164 (H): HA 4.430 4.430 4.714 -0.284 RESID 164 (H): CA 57.289 57.289 55.702 1.587 RESID 164 (H): CB 28.766 28.766 30.106 -1.340 RESID 164 (H): H 8.111 8.111 7.605 0.506 RESID 165 (H): N 115.730 115.730 118.163 -2.433 RESID 165 (H): HA 4.602 4.602 4.532 0.070 RESID 165 (H): CA 54.752 54.752 55.917 -1.165 RESID 165 (H): CB 26.766 26.766 29.914 -3.148 RESID 165 (H): H 7.789 7.789 7.541 0.248 RESID 166 (C): N 109.533 109.533 116.814 -7.281 RESID 166 (C): HA 4.274 4.274 4.068 0.206 RESID 166 (C): CA 61.452 61.452 59.988 1.464 RESID 166 (C): CB 25.215 25.215 26.678 -1.463 RESID 166 (C): H 7.761 7.761 8.444 -0.683 RESID 167 (I): N 119.980 119.980 120.228 -0.248 RESID 167 (I): HA 3.563 3.563 3.770 -0.207 RESID 167 (I): CA 62.212 62.212 63.152 -0.940 RESID 167 (I): CB 35.969 35.969 36.422 -0.453 RESID 167 (I): H 7.574 7.574 7.736 -0.162 RESID 168 (A): N 121.737 121.737 122.743 -1.006 RESID 168 (A): HA 3.775 3.775 3.872 -0.097 RESID 168 (A): CA 55.082 55.082 55.736 -0.654 RESID 168 (A): CB 16.505 16.505 18.316 -1.811 RESID 168 (A): H 7.935 7.935 7.675 0.260 RESID 169 (R): N 118.369 118.369 117.759 0.610 RESID 169 (R): HA 3.550 3.550 3.954 -0.404 RESID 169 (R): CA 59.581 59.581 59.070 0.511 RESID 169 (R): CB 29.380 29.380 29.616 -0.235 RESID 169 (R): H 7.936 7.936 8.399 -0.463 RESID 170 (W): N 121.173 121.173 122.145 -0.972 RESID 170 (W): HA 3.763 3.763 4.203 -0.440 RESID 170 (W): CA 62.080 62.080 61.747 0.333 RESID 170 (W): CB 29.423 29.423 29.060 0.363 RESID 170 (W): H 7.259 7.259 7.352 -0.093 RESID 171 (I): N 117.994 117.994 118.477 -0.483 RESID 171 (I): HA 2.864 2.864 3.019 -0.155 RESID 171 (I): CA 65.347 65.347 64.720 0.627 RESID 171 (I): CB 37.781 37.781 37.482 0.299 RESID 171 (I): H 8.074 8.074 8.148 -0.074 RESID 172 (A): N 123.588 123.588 121.195 2.393 RESID 172 (A): HA 3.506 3.506 3.884 -0.378 RESID 172 (A): CA 55.685 55.685 54.976 0.709 RESID 172 (A): CB 17.050 17.050 18.345 -1.295 RESID 172 (A): H 8.511 8.511 7.882 0.629 RESID 173 (Q): N 117.382 117.382 115.880 1.502 RESID 173 (Q): HA 3.854 3.854 3.970 -0.116 RESID 173 (Q): CA 57.904 57.904 58.163 -0.258 RESID 173 (Q): CB 28.141 28.141 28.565 -0.424 RESID 173 (Q): H 7.898 7.898 7.628 0.270 RESID 174 (R): N 116.800 116.800 115.714 1.086 RESID 174 (R): HA 4.097 4.097 4.046 0.051 RESID 174 (R): CA 55.395 55.395 55.686 -0.291 RESID 174 (R): CB 29.652 29.652 29.943 -0.291 RESID 174 (R): H 6.984 6.984 7.354 -0.370 RESID 175 (G): N 104.194 104.194 106.327 -2.133 RESID 175 (G): CA 44.340 44.340 44.618 -0.278 RESID 175 (G): H 7.418 7.418 7.345 0.073 RESID 176 (G): N 107.629 107.629 107.733 -0.104 RESID 176 (G): CA 43.501 43.501 44.970 -1.469 RESID 176 (G): H 8.072 8.072 7.692 0.380 RESID 177 (W): N 117.887 117.887 121.342 -3.455 RESID 177 (W): HA 4.476 4.476 4.714 -0.238 RESID 177 (W): CA 61.083 61.083 60.234 0.849 RESID 177 (W): CB 30.927 30.927 29.409 1.518 RESID 177 (W): H 8.218 8.218 8.835 -0.617 RESID 178 (V): N 112.929 112.929 117.613 -4.684 RESID 178 (V): HA 3.688 3.688 3.885 -0.197 RESID 178 (V): CA 64.680 64.680 64.769 -0.089 RESID 178 (V): CB 31.057 31.057 30.656 0.401 RESID 178 (V): H 8.284 8.284 8.083 0.201 RESID 179 (A): N 125.101 125.101 120.812 4.289 RESID 179 (A): HA 4.009 4.009 4.352 -0.343 RESID 179 (A): CA 54.344 54.344 53.162 1.182 RESID 179 (A): CB 18.555 18.555 19.051 -0.496 RESID 179 (A): H 7.670 7.670 7.863 -0.193 RESID 180 (A): N 119.081 119.081 122.226 -3.145 RESID 180 (A): HA 3.293 3.293 3.596 -0.303 RESID 180 (A): CA 52.783 52.783 53.897 -1.114 RESID 180 (A): CB 18.113 18.113 19.138 -1.025 RESID 180 (A): H 8.058 8.058 7.705 0.353 RESID 181 (L): N 114.169 114.169 115.707 -1.538 RESID 181 (L): HA 3.911 3.911 4.014 -0.103 RESID 181 (L): CA 56.128 56.128 56.566 -0.438 RESID 181 (L): CB 40.955 40.955 41.113 -0.158 RESID 181 (L): H 7.342 7.342 7.477 -0.135 RESID 182 (N): N 115.061 115.061 115.627 -0.566 RESID 182 (N): HA 4.743 4.743 4.695 0.048 RESID 182 (N): CA 52.508 52.508 53.306 -0.798 RESID 182 (N): CB 39.091 39.091 38.500 0.591 RESID 182 (N): H 7.289 7.289 8.061 -0.772 RESID 183 (L): N 119.889 119.889 118.512 1.377 RESID 183 (L): HA 4.125 4.125 4.706 -0.581 RESID 183 (L): CA 55.201 55.201 54.008 1.193 RESID 183 (L): CB 42.174 42.174 44.140 -1.966 RESID 183 (L): H 7.148 7.148 7.640 -0.492 RESID 184 (G): N 107.883 107.883 108.498 -0.615 RESID 184 (G): CA 45.256 45.256 46.804 -1.548 RESID 184 (G): H 8.486 8.486 8.520 -0.034 RESID 185 (N): N 118.093 118.093 122.880 -4.787 RESID 185 (N): HA 4.755 4.755 4.864 -0.109 RESID 185 (N): CA 52.812 52.812 52.425 0.387 RESID 185 (N): CB 39.297 39.297 39.218 0.080 RESID 185 (N): H 8.074 8.074 8.445 -0.371 N HA C CA CB H RESID 20 (P): ----- -0.192 ----- 0.043 -0.364 ----- RESID 21 (S): 2.317 -0.187 ----- -0.066 -0.575 0.134 RESID 22 (A): 2.934 0.243 ----- -0.680 0.477 0.125 RESID 23 (S): -1.295 -0.261 ----- 0.535 -1.268 -0.101 RESID 24 (E): -0.774 -0.280 ----- -0.187 1.133 -0.471 RESID 25 (E): -0.417 -0.171 ----- 0.826 0.771 -0.244 RESID 26 (Q): 1.171 -0.271 ----- 0.071 -0.157 0.229 RESID 27 (V): -2.901 0.166 ----- -0.140 0.143 -0.290 RESID 28 (A): 1.055 0.082 ----- 0.548 0.478 0.310 RESID 29 (Q): -0.562 -0.127 ----- 0.136 -0.277 0.091 RESID 30 (D): 2.803 0.164 ----- 0.079 1.532 0.664 RESID 31 (T): -2.186 0.232 ----- -0.177 -0.594 -0.138 RESID 32 (E): -0.005 -0.218 ----- 1.238 0.297 -0.602 RESID 33 (E): -2.759 -0.087 ----- -0.384 0.115 -0.427 RESID 34 (V): -0.061 -0.564 ----- 1.107 0.510 -0.035 RESID 35 (F): -3.242 0.155 ----- -0.394 -0.010 0.607 RESID 36 (R): -2.294 -0.295 ----- 1.155 0.130 -0.135 RESID 37 (S): -2.186 0.009 ----- -0.585 -0.070 -0.234 RESID 38 (Y): -3.016 -0.532 ----- 0.382 0.596 0.503 RESID 39 (V): -3.104 -0.149 ----- 0.169 -0.314 0.479 RESID 40 (F): -1.127 -0.025 ----- -0.063 0.418 -0.386 RESID 41 (Y): -2.668 -0.196 ----- 2.546 -0.607 0.282 RESID 42 (R): 2.039 -0.063 ----- -2.053 -2.925 0.738 RESID 43 (H): 0.584 0.050 ----- 0.163 -1.839 0.146 RESID 44 (Q): -1.504 -0.082 ----- -0.222 0.692 0.066 RESID 45 (Q): 1.383 -0.225 ----- -0.111 -0.555 0.078 RESID 46 (E): -0.528 0.018 ----- -0.353 0.293 -0.481 RESID 47 (Q): 0.651 -0.453 ----- -0.558 0.093 -0.226 RESID 48 (E): 2.018 -0.099 ----- -0.713 -0.202 -0.154 RESID 49 (A): -0.991 -0.129 ----- -0.002 -0.679 -0.259 RESID 50 (E): 2.807 -0.416 ----- 1.609 -2.118 0.322 RESID 51 (G): 2.350 ----- ----- 0.610 ----- -0.523 RESID 52 (V): 2.551 -0.466 ----- 1.072 -0.593 0.243 RESID 53 (A): 1.096 0.072 ----- -0.630 1.473 -0.596 RESID 54 (A): 2.284 -0.146 ----- 0.103 -1.164 -0.317 RESID 55 (P): ----- -0.069 ----- -0.045 -0.658 ----- RESID 56 (A): 1.594 -0.223 ----- ----- -1.165 0.038 RESID 57 (D): -0.328 -0.342 ----- -1.014 1.436 -0.337 RESID 58 (P): ----- -0.253 ----- 0.616 -0.235 ----- RESID 59 (E): ----- 0.241 ----- -2.153 -0.998 ----- RESID 60 (M): ----- -0.385 ----- -0.983 -0.636 -1.449 RESID 61 (V): -2.720 0.094 ----- 0.019 1.147 -0.954 RESID 62 (T): -3.719 -0.030 ----- -1.921 -0.381 -0.564 RESID 63 (L): 1.973 -0.500 ----- 2.224 0.527 -1.252 RESID 64 (P): ----- -0.062 ----- 0.485 -0.077 ----- RESID 65 (L): -2.879 0.218 ----- -1.227 0.732 0.403 RESID 66 (Q): -0.198 -0.486 ----- -0.491 -0.499 0.131 RESID 67 (P): ----- -0.335 ----- 0.508 0.222 ----- RESID 68 (S): -1.955 -0.156 ----- -0.306 -0.271 -0.265 RESID 69 (S): 1.354 -0.319 ----- 0.277 -0.954 0.255 RESID 70 (T): 2.945 -0.189 ----- 0.675 -0.498 0.243 RESID 71 (M): -3.388 0.314 ----- -3.205 -0.143 0.444 RESID 72 (G): 5.135 ----- ----- -0.045 ----- -0.238 RESID 73 (Q): 1.524 -0.497 ----- 0.872 -0.449 -0.092 RESID 74 (V): 0.057 -0.415 ----- 1.116 -0.447 0.316 RESID 75 (G): -1.103 ----- ----- 0.885 ----- 0.110 RESID 76 (R): -1.781 -0.105 ----- 0.417 0.432 -0.181 RESID 77 (Q): -0.736 -0.073 ----- -0.287 -0.679 0.378 RESID 78 (L): -3.530 0.122 ----- -0.793 -0.729 0.006 RESID 79 (A): 1.649 0.123 ----- 0.154 -0.373 -0.282 RESID 80 (I): 0.575 0.183 ----- -0.984 0.186 0.331 RESID 81 (I): ----- 0.087 ----- -0.645 0.280 -0.250 RESID 82 (G): ----- ----- ----- 1.013 ----- -0.496 RESID 83 (D): -2.926 0.016 ----- 0.547 0.621 -0.397 RESID 84 (D): -3.099 -0.226 ----- 0.055 0.273 0.282 RESID 85 (I): 1.540 -0.043 ----- -0.840 0.339 -0.333 RESID 86 (N): -0.238 0.026 ----- -0.437 -1.104 0.375 RESID 87 (R): -0.212 0.085 ----- 0.289 0.115 0.329 RESID 88 (R): -2.130 -0.066 ----- -0.984 -0.229 -0.761 RESID 89 (Y): 0.474 -0.216 ----- 2.166 2.203 -0.596 RESID 90 (D): ----- 0.244 ----- 1.491 0.467 0.570 RESID 91 (S): -0.090 -0.251 ----- 0.092 -1.105 0.686 RESID 92 (E): 2.861 -0.094 ----- 0.382 0.683 -0.671 RESID 93 (F): ----- -0.169 ----- -0.042 -1.494 -0.119 RESID 94 (Q): -0.077 -0.009 ----- 0.899 0.101 -0.476 RESID 95 (T): -0.842 -0.122 ----- -0.366 -0.445 0.037 RESID 96 (M): 3.158 0.195 ----- 1.982 1.084 0.513 RESID 97 (L): -2.059 -0.104 ----- -0.060 0.463 0.465 RESID 98 (Q): -0.119 -0.151 ----- -0.121 -1.108 -0.486 RESID 99 (H): -1.325 0.123 ----- 0.209 -1.523 -0.069 RESID 100 (L): 0.819 -0.174 ----- -0.004 -0.002 0.401 RESID 101 (Q): -4.661 -0.141 ----- 0.171 0.987 -0.133 RESID 102 (P): ----- 0.368 ----- -0.791 -0.615 ----- RESID 103 (T): 8.335 -0.110 ----- -0.570 0.845 1.522 RESID 104 (A): -0.950 -0.720 ----- 0.415 -0.238 0.289 RESID 105 (E): -1.288 -0.139 ----- 0.072 -0.057 -0.591 RESID 106 (N): -2.537 0.491 ----- -0.264 0.042 -0.534 RESID 107 (A): -2.281 -0.256 ----- 1.598 -0.477 -0.019 RESID 108 (Y): 1.468 -0.804 ----- 0.695 0.204 0.856 RESID 109 (E): 2.142 -0.006 ----- 0.241 -0.109 0.842 RESID 110 (Y): -0.092 -0.014 ----- 0.009 -1.778 0.635 RESID 111 (F): -2.017 -0.272 ----- 1.325 0.187 0.378 RESID 112 (T): 1.491 0.153 ----- 0.470 0.033 -0.216 RESID 113 (K): 1.491 -0.269 ----- 1.359 1.073 1.186 RESID 114 (I): 1.117 -0.516 ----- 2.300 1.199 0.229 RESID 115 (A): -1.973 -0.662 ----- -0.311 -0.892 0.284 RESID 116 (T): -2.531 -0.337 ----- 0.762 -0.381 -0.024 RESID 117 (S): -1.181 -0.105 ----- 0.153 -0.230 -0.683 RESID 118 (L): 0.277 -0.264 ----- 0.434 -0.504 0.208 RESID 119 (F): -3.386 -0.204 ----- 2.023 1.861 -1.543 RESID 120 (E): 3.041 -0.237 ----- 0.514 -0.757 -0.061 RESID 121 (S): -3.238 -0.068 ----- -1.020 -0.700 -0.573 RESID 122 (G): 1.415 ----- ----- -0.852 ----- -0.585 RESID 123 (I): -6.520 -0.477 ----- 1.381 2.234 -0.289 RESID 124 (N): -6.014 -0.742 ----- 0.353 -2.101 -1.418 RESID 125 (W): -3.486 -0.078 ----- 0.266 0.431 -0.271 RESID 126 (G): 2.464 ----- ----- 1.073 ----- 0.725 RESID 127 (R): -2.315 -0.238 ----- 0.568 1.308 1.041 RESID 128 (V): 0.035 -0.323 ----- 1.373 -0.434 -0.242 RESID 129 (V): 2.556 -0.216 ----- 1.177 0.358 0.001 RESID 130 (A): -0.260 -0.007 ----- -0.234 -0.871 0.719 RESID 131 (L): 0.131 -0.469 ----- 0.196 -1.628 0.218 RESID 132 (L): 1.939 -0.368 ----- 0.940 -2.179 0.286 RESID 133 (G): -1.161 ----- ----- 0.689 ----- 0.522 RESID 134 (F): 2.374 0.074 ----- 1.773 0.432 0.199 RESID 135 (G): -3.305 ----- ----- 0.574 ----- 0.843 RESID 136 (Y): -1.960 -0.231 ----- -0.108 -0.425 0.604 RESID 137 (R): -2.631 -0.515 ----- -0.473 -0.848 0.757 RESID 138 (L): 2.003 -0.337 ----- 0.002 -0.499 0.495 RESID 139 (A): -0.921 -0.437 ----- 0.215 -0.480 0.195 RESID 140 (L): -1.086 -0.061 ----- 0.082 0.338 0.017 RESID 141 (H): -1.097 -0.123 ----- 0.768 1.445 -0.085 RESID 142 (V): -0.149 -0.328 ----- 2.206 -1.847 1.131 RESID 143 (Y): 1.581 0.262 ----- -0.283 -0.312 -0.385 RESID 144 (Q): 1.266 -0.179 ----- -0.593 -0.666 0.273 RESID 145 (H): -1.987 -0.018 ----- -1.333 -2.577 -0.442 RESID 146 (G): 0.051 ----- ----- 0.715 ----- -0.037 RESID 147 (L): 1.405 -0.300 ----- 0.088 -4.450 -0.083 RESID 148 (T): ----- -0.074 ----- -0.345 -0.064 ----- RESID 149 (G): ----- ----- ----- 1.154 ----- -0.680 RESID 150 (F): 3.942 -0.196 ----- 0.785 3.472 1.140 RESID 151 (L): 2.519 -0.125 ----- 0.183 1.021 0.535 RESID 152 (G): 1.595 ----- ----- -0.565 ----- 0.057 RESID 153 (Q): 0.971 -0.021 ----- -0.590 -1.678 -0.898 RESID 154 (V): -2.995 -0.918 ----- -0.350 0.641 -1.005 RESID 155 (T): 0.294 -0.170 ----- 0.972 0.307 -0.239 RESID 156 (R): -1.763 -0.211 ----- -0.049 -0.829 -0.753 RESID 157 (F): -0.821 0.070 ----- -4.076 -1.997 -0.169 RESID 158 (V): -0.371 -0.494 ----- 0.141 0.186 -0.628 RESID 159 (V): -0.233 -0.257 ----- 1.402 1.720 -0.086 RESID 160 (D): -2.077 -0.154 ----- 0.006 0.552 0.424 RESID 161 (F): -1.256 -0.059 ----- 1.384 0.492 -0.023 RESID 162 (M): -3.951 -0.315 ----- -0.395 -0.807 -0.203 RESID 163 (L): 4.340 -0.093 ----- 2.128 0.435 0.659 RESID 164 (H): -2.329 -0.284 ----- 1.587 -1.340 0.506 RESID 165 (H): -2.433 0.070 ----- -1.165 -3.148 0.248 RESID 166 (C): -7.281 0.206 ----- 1.464 -1.463 -0.683 RESID 167 (I): -0.248 -0.207 ----- -0.940 -0.453 -0.162 RESID 168 (A): -1.006 -0.097 ----- -0.654 -1.811 0.260 RESID 169 (R): 0.610 -0.404 ----- 0.511 -0.235 -0.463 RESID 170 (W): -0.972 -0.440 ----- 0.333 0.363 -0.093 RESID 171 (I): -0.483 -0.155 ----- 0.627 0.299 -0.074 RESID 172 (A): 2.393 -0.378 ----- 0.709 -1.295 0.629 RESID 173 (Q): 1.502 -0.116 ----- -0.258 -0.424 0.270 RESID 174 (R): 1.086 0.051 ----- -0.291 -0.291 -0.370 RESID 175 (G): -2.133 ----- ----- -0.278 ----- 0.073 RESID 176 (G): -0.104 ----- ----- -1.469 ----- 0.380 RESID 177 (W): -3.455 -0.238 ----- 0.849 1.518 -0.617 RESID 178 (V): -4.684 -0.197 ----- -0.089 0.401 0.201 RESID 179 (A): 4.289 -0.343 ----- 1.182 -0.496 -0.193 RESID 180 (A): -3.145 -0.303 ----- -1.114 -1.025 0.353 RESID 181 (L): -1.538 -0.103 ----- -0.438 -0.158 -0.135 RESID 182 (N): -0.566 0.048 ----- -0.798 0.591 -0.772 RESID 183 (L): 1.377 -0.581 ----- 1.193 -1.966 -0.492 RESID 184 (G): -0.615 ----- ----- -1.548 ----- -0.034 RESID 185 (N): -4.787 -0.109 ----- 0.387 0.080 -0.371 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 153 Average Difference: 0.394 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 181 Average Difference: 0.119 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 166 Average Difference: -0.159 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 153 Average Difference: 0.195 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 159 Average Difference: 0.009 +/- 0.519 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 123.030 -0.196 RESID 19 (L): HA 4.523 4.523 4.810 -0.287 RESID 19 (L): CA 52.690 52.690 53.770 -1.080 RESID 19 (L): CB 41.808 41.808 41.376 0.432 RESID 19 (L): H 8.080 8.080 7.892 0.188 RESID 20 (P): HA 4.353 4.353 4.583 -0.230 RESID 20 (P): CA 62.826 62.826 62.308 0.518 RESID 20 (P): CB 31.969 31.969 32.233 -0.264 RESID 21 (S): N 116.268 116.268 114.499 1.769 RESID 21 (S): HA 4.249 4.249 4.480 -0.231 RESID 21 (S): CA 58.338 58.338 58.237 0.101 RESID 21 (S): CB 63.856 63.856 63.625 0.231 RESID 21 (S): H 8.246 8.246 8.090 0.156 RESID 22 (A): N 125.246 125.246 125.654 -0.408 RESID 22 (A): HA 4.405 4.405 4.668 -0.263 RESID 22 (A): CA 52.086 52.086 51.717 0.369 RESID 22 (A): CB 19.582 19.582 21.049 -1.466 RESID 22 (A): H 8.192 8.192 8.403 -0.211 RESID 23 (S): N 114.236 114.236 115.250 -1.014 RESID 23 (S): HA 4.469 4.469 4.892 -0.423 RESID 23 (S): CA 57.386 57.386 56.752 0.634 RESID 23 (S): CB 64.582 64.582 66.107 -1.525 RESID 23 (S): H 8.081 8.081 8.399 -0.318 RESID 24 (E): N 124.005 124.005 122.497 1.508 RESID 24 (E): HA 3.534 3.534 3.857 -0.323 RESID 24 (E): CA 59.772 59.772 59.887 -0.115 RESID 24 (E): CB 29.798 29.798 29.073 0.725 RESID 24 (E): H 8.702 8.702 9.004 -0.302 RESID 25 (E): N 118.390 118.390 118.787 -0.397 RESID 25 (E): HA 3.796 3.796 3.923 -0.127 RESID 25 (E): CA 59.939 59.939 59.199 0.740 RESID 25 (E): CB 29.217 29.217 28.401 0.816 RESID 25 (E): H 8.559 8.559 8.853 -0.294 RESID 26 (Q): N 120.776 120.776 119.568 1.208 RESID 26 (Q): HA 3.916 3.916 4.184 -0.268 RESID 26 (Q): CA 58.343 58.343 58.192 0.151 RESID 26 (Q): CB 28.119 28.119 28.115 0.004 RESID 26 (Q): H 7.764 7.764 7.713 0.051 RESID 27 (V): N 118.723 118.723 121.762 -3.039 RESID 27 (V): HA 3.933 3.933 3.685 0.248 RESID 27 (V): CA 66.285 66.285 66.944 -0.659 RESID 27 (V): CB 31.596 31.596 31.579 0.017 RESID 27 (V): H 8.062 8.062 8.252 -0.190 RESID 28 (A): N 122.902 122.902 121.562 1.340 RESID 28 (A): HA 4.026 4.026 3.877 0.149 RESID 28 (A): CA 56.178 56.178 55.492 0.686 RESID 28 (A): CB 18.463 18.463 17.977 0.486 RESID 28 (A): H 8.412 8.412 8.093 0.319 RESID 29 (Q): N 117.996 117.996 118.314 -0.318 RESID 29 (Q): HA 4.084 4.084 3.877 0.207 RESID 29 (Q): CA 59.063 59.063 59.227 -0.164 RESID 29 (Q): CB 28.452 28.452 28.606 -0.154 RESID 29 (Q): H 7.900 7.900 7.740 0.160 RESID 30 (D): N 121.907 121.907 119.266 2.641 RESID 30 (D): HA 4.521 4.521 4.346 0.175 RESID 30 (D): CA 57.038 57.038 57.167 -0.129 RESID 30 (D): CB 41.939 41.939 40.226 1.713 RESID 30 (D): H 8.888 8.888 8.239 0.649 RESID 31 (T): N 114.861 114.861 116.641 -1.780 RESID 31 (T): HA 3.493 3.493 3.549 -0.056 RESID 31 (T): CA 66.946 66.946 66.531 0.415 RESID 31 (T): CB 68.523 68.523 68.541 -0.018 RESID 31 (T): H 8.069 8.069 8.232 -0.163 RESID 32 (E): N 120.848 120.848 120.731 0.117 RESID 32 (E): HA 3.597 3.597 3.800 -0.203 RESID 32 (E): CA 60.899 60.899 59.615 1.284 RESID 32 (E): CB 28.963 28.963 28.574 0.389 RESID 32 (E): H 7.578 7.578 8.083 -0.505 RESID 33 (E): N 117.741 117.741 119.868 -2.127 RESID 33 (E): HA 3.938 3.938 4.009 -0.071 RESID 33 (E): CA 58.768 58.768 58.919 -0.151 RESID 33 (E): CB 29.708 29.708 29.442 0.266 RESID 33 (E): H 7.446 7.446 7.870 -0.424 RESID 34 (V): N 120.239 120.239 119.917 0.322 RESID 34 (V): HA 3.108 3.108 3.586 -0.478 RESID 34 (V): CA 66.979 66.979 65.869 1.110 RESID 34 (V): CB 31.884 31.884 30.938 0.946 RESID 34 (V): H 7.792 7.792 7.999 -0.207 RESID 35 (F): N 117.559 117.559 121.048 -3.489 RESID 35 (F): HA 4.209 4.209 4.069 0.140 RESID 35 (F): CA 61.592 61.592 62.034 -0.442 RESID 35 (F): CB 39.066 39.066 39.134 -0.068 RESID 35 (F): H 8.895 8.895 8.290 0.605 RESID 36 (R): N 116.705 116.705 118.461 -1.756 RESID 36 (R): HA 3.555 3.555 3.645 -0.090 RESID 36 (R): CA 59.906 59.906 59.490 0.416 RESID 36 (R): CB 29.654 29.654 29.736 -0.082 RESID 36 (R): H 8.182 8.182 8.201 -0.019 RESID 37 (S): N 112.628 112.628 115.941 -3.313 RESID 37 (S): HA 4.122 4.122 4.212 -0.090 RESID 37 (S): CA 61.258 61.258 61.897 -0.639 RESID 37 (S): CB 63.089 63.089 62.842 0.247 RESID 37 (S): H 7.845 7.845 8.097 -0.252 RESID 38 (Y): N 122.458 122.458 123.829 -1.371 RESID 38 (Y): HA 3.927 3.927 3.958 -0.031 RESID 38 (Y): CA 62.006 62.006 61.741 0.265 RESID 38 (Y): CB 38.892 38.892 38.263 0.629 RESID 38 (Y): H 8.793 8.793 8.136 0.657 RESID 39 (V): N 115.951 115.951 116.313 -0.362 RESID 39 (V): HA 3.209 3.209 3.138 0.071 RESID 39 (V): CA 65.982 65.982 65.584 0.398 RESID 39 (V): CB 30.884 30.884 30.832 0.052 RESID 39 (V): H 8.348 8.348 7.826 0.522 RESID 40 (F): N 119.608 119.608 121.432 -1.824 RESID 40 (F): HA 3.915 3.915 4.104 -0.189 RESID 40 (F): CA 61.651 61.651 61.163 0.488 RESID 40 (F): CB 39.411 39.411 39.323 0.088 RESID 40 (F): H 7.596 7.596 7.821 -0.225 RESID 41 (Y): N 117.686 117.686 120.508 -2.822 RESID 41 (Y): HA 3.818 3.818 4.020 -0.202 RESID 41 (Y): CA 63.446 63.446 59.629 3.817 RESID 41 (Y): CB 37.528 37.528 38.139 -0.611 RESID 41 (Y): H 8.578 8.578 8.122 0.456 RESID 42 (R): N 121.382 121.382 118.881 2.501 RESID 42 (R): HA 3.581 3.581 3.843 -0.262 RESID 42 (R): CA 57.999 57.999 59.413 -1.414 RESID 42 (R): CB 26.992 26.992 29.774 -2.782 RESID 42 (R): H 8.784 8.784 7.995 0.789 RESID 43 (H): N 118.684 118.684 119.192 -0.508 RESID 43 (H): HA 4.291 4.291 4.392 -0.101 RESID 43 (H): CA 60.041 60.041 59.615 0.426 RESID 43 (H): CB 27.938 27.938 29.948 -2.010 RESID 43 (H): H 8.268 8.268 8.028 0.240 RESID 44 (Q): N 117.841 117.841 118.365 -0.524 RESID 44 (Q): HA 3.638 3.638 3.835 -0.197 RESID 44 (Q): CA 58.681 58.681 58.581 0.100 RESID 44 (Q): CB 28.977 28.977 28.025 0.952 RESID 44 (Q): H 7.722 7.722 7.800 -0.078 RESID 45 (Q): N 117.756 117.756 117.468 0.288 RESID 45 (Q): HA 3.932 3.932 4.072 -0.140 RESID 45 (Q): CA 57.923 57.923 58.452 -0.529 RESID 45 (Q): CB 28.039 28.039 28.803 -0.764 RESID 45 (Q): H 7.808 7.808 7.507 0.301 RESID 46 (E): N 119.876 119.876 120.380 -0.504 RESID 46 (E): HA 3.951 3.951 3.892 0.059 RESID 46 (E): CA 58.956 58.956 59.234 -0.278 RESID 46 (E): CB 29.166 29.166 28.830 0.336 RESID 46 (E): H 7.781 7.781 7.851 -0.070 RESID 47 (Q): N 118.282 118.282 117.084 1.198 RESID 47 (Q): HA 3.800 3.800 4.176 -0.376 RESID 47 (Q): CA 57.892 57.892 58.092 -0.200 RESID 47 (Q): CB 28.662 28.662 28.323 0.339 RESID 47 (Q): H 7.775 7.775 7.847 -0.072 RESID 48 (E): N 118.519 118.519 117.712 0.807 RESID 48 (E): HA 4.009 4.009 4.107 -0.098 RESID 48 (E): CA 57.586 57.586 58.347 -0.761 RESID 48 (E): CB 28.922 28.922 29.823 -0.901 RESID 48 (E): H 7.721 7.721 7.834 -0.113 RESID 49 (A): N 121.657 121.657 121.704 -0.047 RESID 49 (A): HA 4.140 4.140 4.217 -0.077 RESID 49 (A): CA 53.389 53.389 53.647 -0.258 RESID 49 (A): CB 19.111 19.111 19.446 -0.335 RESID 49 (A): H 7.675 7.675 7.759 -0.084 RESID 50 (E): N 116.803 116.803 114.460 2.343 RESID 50 (E): HA 4.182 4.182 4.554 -0.372 RESID 50 (E): CA 56.420 56.420 54.937 1.483 RESID 50 (E): CB 29.798 29.798 33.252 -3.454 RESID 50 (E): H 8.106 8.106 8.436 -0.330 RESID 51 (G): N 109.812 109.812 107.324 2.488 RESID 51 (G): CA 45.739 45.739 45.169 0.570 RESID 51 (G): H 8.060 8.060 8.587 -0.527 RESID 52 (V): N 118.668 118.668 116.187 2.481 RESID 52 (V): HA 4.001 4.001 4.352 -0.351 RESID 52 (V): CA 62.175 62.175 60.721 1.454 RESID 52 (V): CB 32.294 32.294 32.913 -0.620 RESID 52 (V): H 7.718 7.718 7.363 0.355 RESID 53 (A): N 125.624 125.624 125.499 0.125 RESID 53 (A): HA 4.220 4.220 4.139 0.081 RESID 53 (A): CA 51.869 51.869 52.465 -0.596 RESID 53 (A): CB 19.065 19.065 17.749 1.316 RESID 53 (A): H 8.073 8.073 8.572 -0.499 RESID 54 (A): N 123.638 123.638 122.596 1.042 RESID 54 (A): HA 4.472 4.472 4.616 -0.144 RESID 54 (A): CA 49.869 49.869 50.757 -0.888 RESID 54 (A): CB 18.488 18.488 19.125 -0.637 RESID 54 (A): H 7.718 7.718 8.020 -0.302 RESID 55 (P): HA 4.292 4.292 4.579 -0.287 RESID 55 (P): CA 62.966 62.966 63.059 -0.093 RESID 55 (P): CB 31.754 31.754 32.345 -0.591 RESID 56 (A): N 124.218 124.218 124.581 -0.363 RESID 56 (A): HA 4.220 4.220 4.316 -0.096 RESID 56 (A): CB 19.119 19.119 19.521 -0.402 RESID 56 (A): H 8.259 8.259 8.575 -0.316 RESID 57 (D): N 120.884 120.884 120.019 0.865 RESID 57 (D): HA 4.572 4.572 4.553 0.019 RESID 57 (D): CA 52.742 52.742 54.108 -1.366 RESID 57 (D): CB 41.642 41.642 39.898 1.744 RESID 57 (D): H 7.829 7.829 8.629 -0.800 RESID 58 (P): HA 4.052 4.052 4.369 -0.317 RESID 58 (P): CA 64.128 64.128 63.263 0.865 RESID 58 (P): CB 31.989 31.989 31.044 0.945 RESID 59 (E): HA 4.549 4.549 4.651 -0.102 RESID 59 (E): CA 54.266 54.266 54.734 -0.468 RESID 59 (E): CB 29.285 29.285 32.820 -3.535 RESID 60 (M): HA 3.846 3.846 4.267 -0.421 RESID 60 (M): CA 57.219 57.219 58.214 -0.994 RESID 60 (M): CB 31.894 31.894 32.069 -0.175 RESID 60 (M): H 7.070 7.070 8.674 -1.604 RESID 61 (V): N 113.014 113.014 118.165 -5.151 RESID 61 (V): HA 4.051 4.051 3.981 0.070 RESID 61 (V): CA 62.799 62.799 62.918 -0.119 RESID 61 (V): CB 31.993 31.993 31.742 0.251 RESID 61 (V): H 6.833 6.833 8.210 -1.377 RESID 62 (T): N 110.188 110.188 113.379 -3.191 RESID 62 (T): HA 4.230 4.230 3.860 0.370 RESID 62 (T): CA 60.947 60.947 63.432 -2.486 RESID 62 (T): CB 69.192 69.192 68.139 1.053 RESID 62 (T): H 7.101 7.101 7.528 -0.427 RESID 63 (L): N 125.158 125.158 123.204 1.954 RESID 63 (L): HA 4.205 4.205 4.653 -0.448 RESID 63 (L): CA 52.688 52.688 51.679 1.009 RESID 63 (L): CB 42.252 42.252 43.015 -0.763 RESID 63 (L): H 7.079 7.079 8.443 -1.364 RESID 64 (P): HA 4.282 4.282 4.362 -0.080 RESID 64 (P): CA 62.613 62.613 62.447 0.166 RESID 64 (P): CB 30.705 30.705 30.237 0.468 RESID 65 (L): N 122.384 122.384 123.637 -1.253 RESID 65 (L): HA 4.234 4.234 4.268 -0.034 RESID 65 (L): CA 54.499 54.499 55.096 -0.597 RESID 65 (L): CB 43.438 43.438 43.310 0.128 RESID 65 (L): H 7.653 7.653 7.634 0.019 RESID 66 (Q): N 121.802 121.802 122.496 -0.694 RESID 66 (Q): HA 4.209 4.209 4.789 -0.580 RESID 66 (Q): CA 52.783 52.783 52.585 0.198 RESID 66 (Q): CB 28.136 28.136 28.796 -0.660 RESID 66 (Q): H 8.634 8.634 8.732 -0.098 RESID 67 (P): HA 4.139 4.139 4.503 -0.364 RESID 67 (P): CA 64.488 64.488 63.769 0.719 RESID 67 (P): CB 32.003 32.003 32.001 0.002 RESID 68 (S): N 111.024 111.024 112.235 -1.211 RESID 68 (S): HA 4.313 4.313 4.553 -0.240 RESID 68 (S): CA 57.991 57.991 58.005 -0.014 RESID 68 (S): CB 63.252 63.252 63.444 -0.192 RESID 68 (S): H 8.119 8.119 8.117 0.002 RESID 69 (S): N 117.598 117.598 117.548 0.050 RESID 69 (S): HA 4.440 4.440 4.789 -0.349 RESID 69 (S): CA 57.518 57.518 57.161 0.357 RESID 69 (S): CB 64.587 64.587 65.261 -0.674 RESID 69 (S): H 7.723 7.723 7.638 0.085 RESID 70 (T): N 121.887 121.887 117.545 4.342 RESID 70 (T): HA 3.873 3.873 4.119 -0.246 RESID 70 (T): CA 66.723 66.723 65.617 1.106 RESID 70 (T): CB 68.385 68.385 68.587 -0.202 RESID 70 (T): H 8.827 8.827 8.635 0.192 RESID 71 (M): N 117.344 117.344 118.728 -1.384 RESID 71 (M): HA 4.469 4.469 4.205 0.264 RESID 71 (M): CA 56.260 56.260 58.018 -1.758 RESID 71 (M): CB 31.696 31.696 31.062 0.634 RESID 71 (M): H 8.454 8.454 8.318 0.136 RESID 72 (G): N 108.884 108.884 103.475 5.409 RESID 72 (G): CA 46.884 46.884 46.415 0.469 RESID 72 (G): H 7.979 7.979 8.087 -0.108 RESID 73 (Q): N 121.522 121.522 120.472 1.050 RESID 73 (Q): HA 3.857 3.857 4.289 -0.432 RESID 73 (Q): CA 58.220 58.220 57.852 0.368 RESID 73 (Q): CB 28.309 28.309 28.759 -0.450 RESID 73 (Q): H 7.859 7.859 7.689 0.170 RESID 74 (V): N 121.291 121.291 120.811 0.480 RESID 74 (V): HA 3.359 3.359 3.599 -0.240 RESID 74 (V): CA 67.150 67.150 67.257 -0.106 RESID 74 (V): CB 31.249 31.249 31.190 0.059 RESID 74 (V): H 8.155 8.155 7.777 0.378 RESID 75 (G): N 105.037 105.037 105.662 -0.625 RESID 75 (G): CA 48.385 48.385 47.175 1.210 RESID 75 (G): H 8.154 8.154 7.774 0.380 RESID 76 (R): N 119.292 119.292 121.377 -2.085 RESID 76 (R): HA 3.320 3.320 4.110 -0.790 RESID 76 (R): CA 59.540 59.540 59.550 -0.010 RESID 76 (R): CB 30.130 30.130 30.226 -0.096 RESID 76 (R): H 7.512 7.512 7.576 -0.064 RESID 77 (Q): N 118.008 118.008 118.905 -0.897 RESID 77 (Q): HA 3.951 3.951 4.124 -0.173 RESID 77 (Q): CA 58.337 58.337 58.631 -0.294 RESID 77 (Q): CB 27.512 27.512 28.171 -0.659 RESID 77 (Q): H 7.852 7.852 7.613 0.239 RESID 78 (L): N 116.018 116.018 119.804 -3.786 RESID 78 (L): HA 4.078 4.078 3.933 0.145 RESID 78 (L): CA 57.391 57.391 58.150 -0.759 RESID 78 (L): CB 40.999 40.999 41.560 -0.561 RESID 78 (L): H 8.412 8.412 8.480 -0.068 RESID 79 (A): N 120.914 120.914 119.889 1.025 RESID 79 (A): HA 3.896 3.896 4.228 -0.332 RESID 79 (A): CA 54.789 54.789 54.986 -0.197 RESID 79 (A): CB 17.880 17.880 18.399 -0.519 RESID 79 (A): H 7.789 7.789 8.323 -0.534 RESID 80 (I): N 117.984 117.984 117.786 0.198 RESID 80 (I): HA 3.895 3.895 3.826 0.069 RESID 80 (I): CA 63.576 63.576 64.563 -0.987 RESID 80 (I): CB 38.607 38.607 38.424 0.183 RESID 80 (I): H 7.690 7.690 7.553 0.137 RESID 81 (I): HA 3.984 3.984 3.965 0.019 RESID 81 (I): CA 63.608 63.608 63.893 -0.285 RESID 81 (I): CB 37.587 37.587 37.437 0.150 RESID 81 (I): H 7.910 7.910 8.165 -0.255 RESID 82 (G): CA 45.566 45.566 44.466 1.100 RESID 82 (G): H 7.765 7.765 8.309 -0.544 RESID 83 (D): N 119.914 119.914 122.602 -2.688 RESID 83 (D): HA 4.332 4.332 4.398 -0.066 RESID 83 (D): CA 58.161 58.161 57.769 0.392 RESID 83 (D): CB 41.771 41.771 41.299 0.472 RESID 83 (D): H 7.400 7.400 7.862 -0.462 RESID 84 (D): N 116.566 116.566 119.627 -3.061 RESID 84 (D): HA 4.200 4.200 4.409 -0.209 RESID 84 (D): CA 57.270 57.270 57.422 -0.152 RESID 84 (D): CB 40.593 40.593 40.477 0.116 RESID 84 (D): H 8.523 8.523 8.427 0.096 RESID 85 (I): N 120.454 120.454 119.693 0.761 RESID 85 (I): HA 3.753 3.753 3.894 -0.141 RESID 85 (I): CA 63.782 63.782 64.839 -1.057 RESID 85 (I): CB 37.546 37.546 37.359 0.187 RESID 85 (I): H 7.707 7.707 7.988 -0.281 RESID 86 (N): N 118.583 118.583 118.252 0.331 RESID 86 (N): HA 4.472 4.472 4.497 -0.025 RESID 86 (N): CA 56.087 56.087 56.151 -0.064 RESID 86 (N): CB 37.614 37.614 38.925 -1.312 RESID 86 (N): H 8.440 8.440 8.275 0.165 RESID 87 (R): N 117.819 117.819 117.685 0.134 RESID 87 (R): HA 4.043 4.043 4.114 -0.071 RESID 87 (R): CA 59.035 59.035 58.520 0.515 RESID 87 (R): CB 29.845 29.845 29.975 -0.130 RESID 87 (R): H 8.214 8.214 8.119 0.095 RESID 88 (R): N 117.971 117.971 119.883 -1.912 RESID 88 (R): HA 3.965 3.965 3.960 0.005 RESID 88 (R): CA 58.161 58.161 59.349 -1.188 RESID 88 (R): CB 30.376 30.376 30.612 -0.236 RESID 88 (R): H 7.438 7.438 7.914 -0.476 RESID 89 (Y): N 114.591 114.591 112.977 1.614 RESID 89 (Y): HA 4.753 4.753 5.062 -0.309 RESID 89 (Y): CA 59.481 59.481 57.158 2.322 RESID 89 (Y): CB 39.610 39.610 37.045 2.565 RESID 89 (Y): H 7.635 7.635 8.186 -0.551 RESID 90 (D): HA 4.820 4.820 4.620 0.200 RESID 90 (D): CA 58.200 58.200 56.883 1.317 RESID 90 (D): CB 41.407 41.407 41.491 -0.084 RESID 90 (D): H 8.282 8.282 7.519 0.763 RESID 91 (S): N 115.266 115.266 116.210 -0.944 RESID 91 (S): HA 4.170 4.170 4.168 0.002 RESID 91 (S): CA 61.780 61.780 62.257 -0.477 RESID 91 (S): CB 61.891 61.891 63.052 -1.161 RESID 91 (S): H 8.717 8.717 8.281 0.436 RESID 92 (E): N 122.093 122.093 121.378 0.715 RESID 92 (E): HA 4.056 4.056 4.048 0.008 RESID 92 (E): CA 58.928 58.928 58.902 0.026 RESID 92 (E): CB 29.796 29.796 29.392 0.404 RESID 92 (E): H 8.025 8.025 8.871 -0.846 RESID 93 (F): HA 4.171 4.171 4.479 -0.308 RESID 93 (F): CA 60.704 60.704 60.280 0.424 RESID 93 (F): CB 38.780 38.780 40.059 -1.280 RESID 93 (F): H 7.801 7.801 7.531 0.270 RESID 94 (Q): N 118.578 118.578 120.455 -1.877 RESID 94 (Q): HA 3.847 3.847 3.955 -0.108 RESID 94 (Q): CA 59.981 59.981 59.482 0.499 RESID 94 (Q): CB 28.415 28.415 28.849 -0.434 RESID 94 (Q): H 8.609 8.609 8.794 -0.185 RESID 95 (T): N 116.128 116.128 116.386 -0.258 RESID 95 (T): HA 3.811 3.811 3.976 -0.165 RESID 95 (T): CA 66.391 66.391 66.829 -0.438 RESID 95 (T): CB 68.361 68.361 68.710 -0.349 RESID 95 (T): H 7.826 7.826 8.627 -0.801 RESID 96 (M): N 120.474 120.474 117.592 2.882 RESID 96 (M): HA 3.933 3.933 3.813 0.120 RESID 96 (M): CA 59.949 59.949 57.903 2.046 RESID 96 (M): CB 33.087 33.087 31.944 1.143 RESID 96 (M): H 7.728 7.728 7.263 0.465 RESID 97 (L): N 118.904 118.904 120.556 -1.652 RESID 97 (L): HA 3.604 3.604 3.730 -0.126 RESID 97 (L): CA 57.771 57.771 57.638 0.133 RESID 97 (L): CB 40.836 40.836 40.434 0.402 RESID 97 (L): H 8.112 8.112 7.663 0.449 RESID 98 (Q): N 116.798 116.798 116.104 0.694 RESID 98 (Q): HA 4.003 4.003 4.133 -0.130 RESID 98 (Q): CA 58.337 58.337 58.224 0.113 RESID 98 (Q): CB 27.659 27.659 28.780 -1.121 RESID 98 (Q): H 7.754 7.754 7.945 -0.191 RESID 99 (H): N 115.943 115.943 116.540 -0.597 RESID 99 (H): HA 4.442 4.442 4.403 0.039 RESID 99 (H): CA 57.025 57.025 57.302 -0.277 RESID 99 (H): CB 28.848 28.848 29.987 -1.139 RESID 99 (H): H 7.504 7.504 7.822 -0.318 RESID 100 (L): N 121.347 121.347 119.767 1.580 RESID 100 (L): HA 3.803 3.803 3.989 -0.186 RESID 100 (L): CA 56.801 56.801 56.711 0.090 RESID 100 (L): CB 42.563 42.563 42.421 0.142 RESID 100 (L): H 8.013 8.013 7.301 0.712 RESID 101 (Q): N 110.029 110.029 114.291 -4.262 RESID 101 (Q): HA 4.003 4.003 4.094 -0.091 RESID 101 (Q): CA 55.685 55.685 55.408 0.277 RESID 101 (Q): CB 27.301 27.301 26.412 0.889 RESID 101 (Q): H 7.763 7.763 7.843 -0.080 RESID 102 (P): HA 4.926 4.926 4.151 0.775 RESID 102 (P): CA 62.372 62.372 62.922 -0.550 RESID 102 (P): CB 31.963 31.963 32.248 -0.285 RESID 103 (T): N 114.119 114.119 106.047 8.072 RESID 103 (T): HA 4.420 4.420 4.550 -0.130 RESID 103 (T): CA 58.716 58.716 60.051 -1.335 RESID 103 (T): CB 72.929 72.929 71.465 1.464 RESID 103 (T): H 9.386 9.386 7.838 1.548 RESID 104 (A): N 120.374 120.374 121.425 -1.051 RESID 104 (A): HA 3.737 3.737 4.740 -1.003 RESID 104 (A): CA 54.782 54.782 54.271 0.511 RESID 104 (A): CB 18.050 18.050 18.663 -0.613 RESID 104 (A): H 8.723 8.723 8.521 0.202 RESID 105 (E): N 113.834 113.834 116.107 -2.273 RESID 105 (E): HA 4.122 4.122 4.318 -0.196 RESID 105 (E): CA 58.707 58.707 58.658 0.049 RESID 105 (E): CB 29.445 29.445 29.400 0.045 RESID 105 (E): H 7.969 7.969 8.509 -0.540 RESID 106 (N): N 114.135 114.135 117.472 -3.337 RESID 106 (N): HA 4.781 4.781 4.397 0.384 RESID 106 (N): CA 52.222 52.222 52.694 -0.471 RESID 106 (N): CB 38.983 38.983 38.965 0.018 RESID 106 (N): H 7.151 7.151 7.883 -0.732 RESID 107 (A): N 121.280 121.280 122.832 -1.552 RESID 107 (A): HA 3.858 3.858 4.242 -0.384 RESID 107 (A): CA 56.988 56.988 55.609 1.379 RESID 107 (A): CB 18.278 18.278 18.855 -0.577 RESID 107 (A): H 7.940 7.940 8.028 -0.088 RESID 108 (Y): N 117.339 117.339 115.415 1.924 RESID 108 (Y): HA 3.048 3.048 3.924 -0.876 RESID 108 (Y): CA 60.578 60.578 59.735 0.843 RESID 108 (Y): CB 36.804 36.804 36.517 0.288 RESID 108 (Y): H 8.783 8.783 7.664 1.119 RESID 109 (E): N 123.316 123.316 121.309 2.007 RESID 109 (E): HA 3.681 3.681 3.786 -0.105 RESID 109 (E): CA 59.152 59.152 58.598 0.554 RESID 109 (E): CB 28.782 28.782 28.530 0.251 RESID 109 (E): H 8.084 8.084 7.505 0.579 RESID 110 (Y): N 117.254 117.254 118.105 -0.851 RESID 110 (Y): HA 4.339 4.339 4.284 0.055 RESID 110 (Y): CA 58.527 58.527 60.946 -2.419 RESID 110 (Y): CB 36.323 36.323 38.529 -2.206 RESID 110 (Y): H 8.282 8.282 7.882 0.400 RESID 111 (F): N 119.028 119.028 120.780 -1.752 RESID 111 (F): HA 3.889 3.889 4.194 -0.305 RESID 111 (F): CA 62.350 62.350 61.385 0.965 RESID 111 (F): CB 39.369 39.369 39.158 0.211 RESID 111 (F): H 9.197 9.197 8.652 0.545 RESID 112 (T): N 113.669 113.669 112.608 1.061 RESID 112 (T): HA 3.411 3.411 3.285 0.126 RESID 112 (T): CA 67.185 67.185 66.186 0.999 RESID 112 (T): CB 68.294 68.294 68.043 0.251 RESID 112 (T): H 8.315 8.315 8.493 -0.178 RESID 113 (K): N 124.090 124.090 121.735 2.355 RESID 113 (K): HA 3.854 3.854 4.078 -0.224 RESID 113 (K): CA 60.416 60.416 58.656 1.760 RESID 113 (K): CB 33.219 33.219 31.999 1.220 RESID 113 (K): H 8.335 8.335 7.432 0.903 RESID 114 (I): N 120.457 120.457 119.725 0.732 RESID 114 (I): HA 3.145 3.145 3.680 -0.535 RESID 114 (I): CA 65.550 65.550 63.183 2.367 RESID 114 (I): CB 37.402 37.402 36.274 1.128 RESID 114 (I): H 8.042 8.042 7.771 0.271 RESID 115 (A): N 121.066 121.066 121.959 -0.893 RESID 115 (A): HA 3.219 3.219 3.970 -0.751 RESID 115 (A): CA 54.940 54.940 55.518 -0.578 RESID 115 (A): CB 16.345 16.345 17.450 -1.105 RESID 115 (A): H 8.208 8.208 8.035 0.173 RESID 116 (T): N 112.803 112.803 115.911 -3.108 RESID 116 (T): HA 3.808 3.808 4.280 -0.472 RESID 116 (T): CA 67.557 67.557 66.126 1.431 RESID 116 (T): CB 68.431 68.431 68.619 -0.188 RESID 116 (T): H 7.893 7.893 7.803 0.090 RESID 117 (S): N 115.935 115.935 116.326 -0.391 RESID 117 (S): HA 4.070 4.070 4.442 -0.372 RESID 117 (S): CA 61.879 61.879 61.370 0.509 RESID 117 (S): CB 62.907 62.907 63.111 -0.204 RESID 117 (S): H 7.139 7.139 7.926 -0.787 RESID 118 (L): N 123.462 123.462 124.854 -1.392 RESID 118 (L): HA 3.596 3.596 3.920 -0.324 RESID 118 (L): CA 58.014 58.014 57.401 0.613 RESID 118 (L): CB 41.687 41.687 41.871 -0.184 RESID 118 (L): H 7.844 7.844 7.792 0.052 RESID 119 (F): N 110.270 110.270 113.752 -3.482 RESID 119 (F): HA 4.721 4.721 4.801 -0.080 RESID 119 (F): CA 58.698 58.698 57.812 0.886 RESID 119 (F): CB 38.838 38.838 38.061 0.777 RESID 119 (F): H 6.878 6.878 8.347 -1.469 RESID 120 (E): N 123.135 123.135 119.420 3.715 RESID 120 (E): HA 4.016 4.016 4.155 -0.139 RESID 120 (E): CA 59.532 59.532 58.289 1.243 RESID 120 (E): CB 29.337 29.337 29.914 -0.577 RESID 120 (E): H 7.551 7.551 7.669 -0.118 RESID 121 (S): N 107.983 107.983 113.435 -5.452 RESID 121 (S): HA 4.522 4.522 4.506 0.016 RESID 121 (S): CA 57.342 57.342 58.601 -1.259 RESID 121 (S): CB 63.353 63.353 64.333 -0.980 RESID 121 (S): H 7.712 7.712 7.984 -0.272 RESID 122 (G): N 110.748 110.748 108.834 1.914 RESID 122 (G): CA 44.419 44.419 45.151 -0.732 RESID 122 (G): H 7.317 7.317 7.785 -0.468 RESID 123 (I): N 117.061 117.061 119.444 -2.383 RESID 123 (I): HA 3.724 3.724 4.301 -0.577 RESID 123 (I): CA 61.383 61.383 60.236 1.147 RESID 123 (I): CB 40.588 40.588 39.026 1.562 RESID 123 (I): H 7.963 7.963 8.228 -0.265 RESID 124 (N): N 117.915 117.915 122.276 -4.361 RESID 124 (N): HA 4.204 4.204 4.931 -0.727 RESID 124 (N): CA 51.886 51.886 52.286 -0.400 RESID 124 (N): CB 39.033 39.033 41.559 -2.526 RESID 124 (N): H 6.434 6.434 8.138 -1.704 RESID 125 (W): N 119.673 119.673 123.470 -3.797 RESID 125 (W): HA 4.470 4.470 4.615 -0.145 RESID 125 (W): CA 61.257 61.257 61.033 0.224 RESID 125 (W): CB 30.287 30.287 29.581 0.706 RESID 125 (W): H 8.824 8.824 9.143 -0.319 RESID 126 (G): N 107.516 107.516 106.565 0.951 RESID 126 (G): CA 48.294 48.294 47.220 1.074 RESID 126 (G): H 9.118 9.118 8.718 0.400 RESID 127 (R): N 119.610 119.610 122.242 -2.632 RESID 127 (R): HA 3.742 3.742 4.074 -0.332 RESID 127 (R): CA 59.551 59.551 59.094 0.457 RESID 127 (R): CB 31.163 31.163 30.036 1.127 RESID 127 (R): H 8.616 8.616 8.142 0.474 RESID 128 (V): N 120.289 120.289 119.345 0.944 RESID 128 (V): HA 3.662 3.662 3.968 -0.306 RESID 128 (V): CA 68.387 68.387 66.642 1.745 RESID 128 (V): CB 31.127 31.127 31.365 -0.238 RESID 128 (V): H 7.762 7.762 8.108 -0.346 RESID 129 (V): N 119.577 119.577 119.716 -0.139 RESID 129 (V): HA 3.449 3.449 3.624 -0.175 RESID 129 (V): CA 67.772 67.772 66.495 1.277 RESID 129 (V): CB 30.918 30.918 31.518 -0.601 RESID 129 (V): H 8.433 8.433 7.638 0.795 RESID 130 (A): N 123.330 123.330 123.458 -0.128 RESID 130 (A): HA 4.069 4.069 4.087 -0.018 RESID 130 (A): CA 54.978 54.978 55.283 -0.305 RESID 130 (A): CB 17.446 17.446 18.440 -0.994 RESID 130 (A): H 8.766 8.766 8.044 0.722 RESID 131 (L): N 120.040 120.040 119.111 0.929 RESID 131 (L): HA 3.961 3.961 4.567 -0.606 RESID 131 (L): CA 58.353 58.353 58.675 -0.322 RESID 131 (L): CB 40.750 40.750 42.393 -1.643 RESID 131 (L): H 8.178 8.178 8.385 -0.207 RESID 132 (L): N 119.150 119.150 117.677 1.473 RESID 132 (L): HA 3.952 3.952 4.422 -0.470 RESID 132 (L): CA 58.620 58.620 57.633 0.987 RESID 132 (L): CB 38.835 38.835 40.930 -2.095 RESID 132 (L): H 7.927 7.927 7.714 0.213 RESID 133 (G): N 107.066 107.066 108.516 -1.450 RESID 133 (G): CA 48.339 48.339 47.738 0.601 RESID 133 (G): H 8.752 8.752 8.452 0.300 RESID 134 (F): N 123.521 123.521 121.189 2.332 RESID 134 (F): HA 4.601 4.601 4.353 0.248 RESID 134 (F): CA 59.884 59.884 58.324 1.560 RESID 134 (F): CB 38.622 38.622 38.077 0.545 RESID 134 (F): H 8.606 8.606 8.459 0.147 RESID 135 (G): N 106.412 106.412 109.291 -2.879 RESID 135 (G): CA 47.731 47.731 47.229 0.502 RESID 135 (G): H 8.715 8.715 7.765 0.950 RESID 136 (Y): N 121.461 121.461 123.042 -1.581 RESID 136 (Y): HA 4.116 4.116 4.350 -0.234 RESID 136 (Y): CA 61.564 61.564 59.859 1.705 RESID 136 (Y): CB 38.469 38.469 38.392 0.078 RESID 136 (Y): H 8.809 8.809 8.099 0.710 RESID 137 (R): N 117.518 117.518 119.106 -1.588 RESID 137 (R): HA 3.647 3.647 3.922 -0.275 RESID 137 (R): CA 58.904 58.904 60.109 -1.205 RESID 137 (R): CB 29.189 29.189 30.235 -1.046 RESID 137 (R): H 8.646 8.646 7.767 0.879 RESID 138 (L): N 121.658 121.658 120.502 1.156 RESID 138 (L): HA 3.905 3.905 4.286 -0.381 RESID 138 (L): CA 58.454 58.454 58.289 0.165 RESID 138 (L): CB 41.801 41.801 41.648 0.153 RESID 138 (L): H 9.065 9.065 8.488 0.577 RESID 139 (A): N 120.012 120.012 121.961 -1.949 RESID 139 (A): HA 4.004 4.004 4.392 -0.388 RESID 139 (A): CA 55.174 55.174 55.409 -0.235 RESID 139 (A): CB 17.943 17.943 18.499 -0.556 RESID 139 (A): H 8.237 8.237 8.097 0.140 RESID 140 (L): N 119.522 119.522 119.100 0.422 RESID 140 (L): HA 4.000 4.000 4.030 -0.030 RESID 140 (L): CA 57.805 57.805 57.832 -0.027 RESID 140 (L): CB 42.324 42.324 41.770 0.554 RESID 140 (L): H 8.191 8.191 8.545 -0.354 RESID 141 (H): N 117.834 117.834 117.485 0.349 RESID 141 (H): HA 4.183 4.183 4.381 -0.198 RESID 141 (H): CA 60.960 60.960 60.303 0.657 RESID 141 (H): CB 31.708 31.708 30.515 1.193 RESID 141 (H): H 8.253 8.253 8.325 -0.072 RESID 142 (V): N 113.700 113.700 117.674 -3.974 RESID 142 (V): HA 3.887 3.887 3.986 -0.099 RESID 142 (V): CA 65.948 65.948 63.410 2.538 RESID 142 (V): CB 30.264 30.264 32.441 -2.177 RESID 142 (V): H 8.455 8.455 7.515 0.940 RESID 143 (Y): N 123.307 123.307 120.428 2.879 RESID 143 (Y): HA 4.320 4.320 3.985 0.335 RESID 143 (Y): CA 61.934 61.934 61.215 0.719 RESID 143 (Y): CB 38.779 38.779 38.729 0.050 RESID 143 (Y): H 7.750 7.750 8.143 -0.393 RESID 144 (Q): N 118.560 118.560 116.661 1.899 RESID 144 (Q): HA 3.686 3.686 3.924 -0.238 RESID 144 (Q): CA 58.055 58.055 58.443 -0.388 RESID 144 (Q): CB 27.859 27.859 28.419 -0.560 RESID 144 (Q): H 8.486 8.486 8.271 0.215 RESID 145 (H): N 114.312 114.312 115.564 -1.252 RESID 145 (H): HA 4.330 4.330 4.449 -0.119 RESID 145 (H): CA 56.178 56.178 56.880 -0.702 RESID 145 (H): CB 27.751 27.751 31.024 -3.273 RESID 145 (H): H 7.350 7.350 7.399 -0.049 RESID 146 (G): N 106.537 106.537 107.378 -0.841 RESID 146 (G): CA 45.715 45.715 44.825 0.890 RESID 146 (G): H 7.471 7.471 7.425 0.046 RESID 147 (L): N 123.302 123.302 123.426 -0.124 RESID 147 (L): HA 4.496 4.496 4.688 -0.192 RESID 147 (L): CA 54.259 54.259 53.086 1.173 RESID 147 (L): CB 41.033 41.033 45.902 -4.869 RESID 147 (L): H 7.933 7.933 8.135 -0.202 RESID 148 (T): HA 4.523 4.523 4.548 -0.025 RESID 148 (T): CA 61.027 61.027 62.111 -1.084 RESID 148 (T): CB 70.359 70.359 67.344 3.015 RESID 149 (G): CA 47.016 47.016 45.267 1.749 RESID 149 (G): H 8.458 8.458 8.014 0.444 RESID 150 (F): N 123.408 123.408 123.785 -0.377 RESID 150 (F): HA 4.555 4.555 4.670 -0.115 RESID 150 (F): CA 57.964 57.964 58.463 -0.499 RESID 150 (F): CB 42.911 42.911 40.499 2.412 RESID 150 (F): H 9.331 9.331 8.605 0.726 RESID 151 (L): N 123.032 123.032 120.735 2.297 RESID 151 (L): HA 3.859 3.859 3.968 -0.109 RESID 151 (L): CA 58.454 58.454 59.096 -0.642 RESID 151 (L): CB 40.948 40.948 40.323 0.625 RESID 151 (L): H 8.470 8.470 8.144 0.326 RESID 152 (G): N 108.386 108.386 104.615 3.771 RESID 152 (G): CA 46.676 46.676 47.114 -0.438 RESID 152 (G): H 8.577 8.577 8.469 0.108 RESID 153 (Q): N 122.055 122.055 120.777 1.278 RESID 153 (Q): HA 3.532 3.532 3.378 0.154 RESID 153 (Q): CA 57.844 57.844 58.598 -0.754 RESID 153 (Q): CB 26.442 26.442 27.891 -1.449 RESID 153 (Q): H 7.106 7.106 7.835 -0.729 RESID 154 (V): N 116.706 116.706 119.559 -2.853 RESID 154 (V): HA 2.428 2.428 3.436 -1.008 RESID 154 (V): CA 66.089 66.089 66.530 -0.441 RESID 154 (V): CB 31.463 31.463 31.076 0.387 RESID 154 (V): H 7.033 7.033 8.371 -1.338 RESID 155 (T): N 114.165 114.165 116.068 -1.903 RESID 155 (T): HA 3.317 3.317 3.421 -0.104 RESID 155 (T): CA 67.050 67.050 66.890 0.160 RESID 155 (T): CB 68.307 68.307 68.297 0.010 RESID 155 (T): H 7.860 7.860 7.938 -0.078 RESID 156 (R): N 119.890 119.890 120.626 -0.736 RESID 156 (R): HA 3.769 3.769 3.880 -0.111 RESID 156 (R): CA 58.769 58.769 58.613 0.156 RESID 156 (R): CB 28.693 28.693 29.258 -0.565 RESID 156 (R): H 7.019 7.019 7.847 -0.828 RESID 157 (F): N 118.242 118.242 118.955 -0.713 RESID 157 (F): HA 4.426 4.426 4.436 -0.010 RESID 157 (F): CA 56.928 56.928 59.901 -2.974 RESID 157 (F): CB 35.794 35.794 37.757 -1.963 RESID 157 (F): H 8.030 8.030 7.765 0.265 RESID 158 (V): N 118.961 118.961 119.580 -0.619 RESID 158 (V): HA 3.425 3.425 4.262 -0.837 RESID 158 (V): CA 67.288 67.288 67.257 0.031 RESID 158 (V): CB 31.554 31.554 31.465 0.090 RESID 158 (V): H 7.607 7.607 8.213 -0.606 RESID 159 (V): N 119.773 119.773 118.462 1.311 RESID 159 (V): HA 3.358 3.358 3.496 -0.138 RESID 159 (V): CA 67.570 67.570 65.961 1.609 RESID 159 (V): CB 32.355 32.355 30.268 2.087 RESID 159 (V): H 8.039 8.039 7.997 0.042 RESID 160 (D): N 118.382 118.382 121.624 -3.242 RESID 160 (D): HA 4.293 4.293 4.336 -0.043 RESID 160 (D): CA 57.567 57.567 57.590 -0.023 RESID 160 (D): CB 41.474 41.474 40.867 0.607 RESID 160 (D): H 8.752 8.752 8.084 0.668 RESID 161 (F): N 119.972 119.972 118.336 1.636 RESID 161 (F): HA 4.175 4.175 4.442 -0.267 RESID 161 (F): CA 62.688 62.688 59.873 2.815 RESID 161 (F): CB 39.789 39.789 38.729 1.060 RESID 161 (F): H 8.558 8.558 8.321 0.237 RESID 162 (M): N 116.261 116.261 120.739 -4.478 RESID 162 (M): HA 3.702 3.702 3.164 0.538 RESID 162 (M): CA 59.342 59.342 58.867 0.475 RESID 162 (M): CB 32.081 32.081 32.114 -0.033 RESID 162 (M): H 8.597 8.597 7.380 1.217 RESID 163 (L): N 119.069 119.069 113.287 5.782 RESID 163 (L): HA 3.952 3.952 4.003 -0.051 RESID 163 (L): CA 57.856 57.856 55.166 2.690 RESID 163 (L): CB 42.236 42.236 41.722 0.514 RESID 163 (L): H 8.291 8.291 7.381 0.910 RESID 164 (H): N 113.591 113.591 115.566 -1.975 RESID 164 (H): HA 4.430 4.430 4.792 -0.362 RESID 164 (H): CA 57.289 57.289 56.011 1.278 RESID 164 (H): CB 28.766 28.766 30.342 -1.576 RESID 164 (H): H 8.111 8.111 7.610 0.501 RESID 165 (H): N 115.730 115.730 118.311 -2.581 RESID 165 (H): HA 4.602 4.602 4.687 -0.085 RESID 165 (H): CA 54.752 54.752 55.788 -1.036 RESID 165 (H): CB 26.766 26.766 30.663 -3.897 RESID 165 (H): H 7.789 7.789 7.695 0.094 RESID 166 (C): N 109.533 109.533 116.614 -7.081 RESID 166 (C): HA 4.274 4.274 4.069 0.205 RESID 166 (C): CA 61.452 61.452 60.569 0.883 RESID 166 (C): CB 25.215 25.215 26.390 -1.175 RESID 166 (C): H 7.761 7.761 8.542 -0.781 RESID 167 (I): N 119.980 119.980 120.350 -0.370 RESID 167 (I): HA 3.563 3.563 3.691 -0.128 RESID 167 (I): CA 62.212 62.212 63.746 -1.534 RESID 167 (I): CB 35.969 35.969 36.553 -0.584 RESID 167 (I): H 7.574 7.574 7.569 0.005 RESID 168 (A): N 121.737 121.737 122.409 -0.672 RESID 168 (A): HA 3.775 3.775 3.825 -0.050 RESID 168 (A): CA 55.082 55.082 55.769 -0.687 RESID 168 (A): CB 16.505 16.505 18.209 -1.704 RESID 168 (A): H 7.935 7.935 7.501 0.434 RESID 169 (R): N 118.369 118.369 118.287 0.082 RESID 169 (R): HA 3.550 3.550 3.954 -0.404 RESID 169 (R): CA 59.581 59.581 58.808 0.773 RESID 169 (R): CB 29.380 29.380 29.508 -0.128 RESID 169 (R): H 7.936 7.936 8.378 -0.442 RESID 170 (W): N 121.173 121.173 121.898 -0.725 RESID 170 (W): HA 3.763 3.763 4.192 -0.429 RESID 170 (W): CA 62.080 62.080 61.029 1.051 RESID 170 (W): CB 29.423 29.423 29.150 0.273 RESID 170 (W): H 7.259 7.259 7.374 -0.115 RESID 171 (I): N 117.994 117.994 118.528 -0.534 RESID 171 (I): HA 2.864 2.864 2.981 -0.117 RESID 171 (I): CA 65.347 65.347 64.718 0.629 RESID 171 (I): CB 37.781 37.781 37.492 0.289 RESID 171 (I): H 8.074 8.074 8.282 -0.208 RESID 172 (A): N 123.588 123.588 120.736 2.852 RESID 172 (A): HA 3.506 3.506 3.870 -0.364 RESID 172 (A): CA 55.685 55.685 54.865 0.820 RESID 172 (A): CB 17.050 17.050 18.301 -1.251 RESID 172 (A): H 8.511 8.511 7.906 0.605 RESID 173 (Q): N 117.382 117.382 116.005 1.377 RESID 173 (Q): HA 3.854 3.854 3.966 -0.112 RESID 173 (Q): CA 57.904 57.904 57.511 0.393 RESID 173 (Q): CB 28.141 28.141 28.697 -0.556 RESID 173 (Q): H 7.898 7.898 7.583 0.315 RESID 174 (R): N 116.800 116.800 116.243 0.557 RESID 174 (R): HA 4.097 4.097 4.075 0.022 RESID 174 (R): CA 55.395 55.395 55.677 -0.282 RESID 174 (R): CB 29.652 29.652 30.157 -0.504 RESID 174 (R): H 6.984 6.984 7.406 -0.422 RESID 175 (G): N 104.194 104.194 105.771 -1.577 RESID 175 (G): CA 44.340 44.340 44.530 -0.190 RESID 175 (G): H 7.418 7.418 7.076 0.342 RESID 176 (G): N 107.629 107.629 107.864 -0.235 RESID 176 (G): CA 43.501 43.501 45.061 -1.560 RESID 176 (G): H 8.072 8.072 7.641 0.431 RESID 177 (W): N 117.887 117.887 121.532 -3.645 RESID 177 (W): HA 4.476 4.476 4.824 -0.348 RESID 177 (W): CA 61.083 61.083 59.155 1.928 RESID 177 (W): CB 30.927 30.927 29.552 1.375 RESID 177 (W): H 8.218 8.218 8.775 -0.557 RESID 178 (V): N 112.929 112.929 119.329 -6.400 RESID 178 (V): HA 3.688 3.688 3.862 -0.174 RESID 178 (V): CA 64.680 64.680 64.599 0.081 RESID 178 (V): CB 31.057 31.057 30.473 0.584 RESID 178 (V): H 8.284 8.284 7.704 0.580 RESID 179 (A): N 125.101 125.101 121.928 3.173 RESID 179 (A): HA 4.009 4.009 4.471 -0.462 RESID 179 (A): CA 54.344 54.344 52.257 2.087 RESID 179 (A): CB 18.555 18.555 18.925 -0.370 RESID 179 (A): H 7.670 7.670 7.702 -0.032 RESID 180 (A): N 119.081 119.081 121.745 -2.664 RESID 180 (A): HA 3.293 3.293 3.706 -0.413 RESID 180 (A): CA 52.783 52.783 54.027 -1.244 RESID 180 (A): CB 18.113 18.113 19.108 -0.995 RESID 180 (A): H 8.058 8.058 7.385 0.673 RESID 181 (L): N 114.169 114.169 112.543 1.626 RESID 181 (L): HA 3.911 3.911 4.343 -0.432 RESID 181 (L): CA 56.128 56.128 55.601 0.527 RESID 181 (L): CB 40.955 40.955 40.548 0.407 RESID 181 (L): H 7.342 7.342 8.077 -0.735 RESID 182 (N): N 115.061 115.061 117.365 -2.304 RESID 182 (N): HA 4.743 4.743 4.783 -0.040 RESID 182 (N): CA 52.508 52.508 53.138 -0.630 RESID 182 (N): CB 39.091 39.091 39.069 0.022 RESID 182 (N): H 7.289 7.289 7.651 -0.362 RESID 183 (L): N 119.889 119.889 119.062 0.827 RESID 183 (L): HA 4.125 4.125 4.709 -0.584 RESID 183 (L): CA 55.201 55.201 54.236 0.966 RESID 183 (L): CB 42.174 42.174 43.427 -1.253 RESID 183 (L): H 7.148 7.148 7.342 -0.194 RESID 184 (G): N 107.883 107.883 108.787 -0.904 RESID 184 (G): CA 45.256 45.256 46.776 -1.520 RESID 184 (G): H 8.486 8.486 8.565 -0.079 RESID 185 (N): N 118.093 118.093 123.439 -5.346 RESID 185 (N): HA 4.755 4.755 4.886 -0.131 RESID 185 (N): CA 52.812 52.812 52.277 0.535 RESID 185 (N): CB 39.297 39.297 38.867 0.430 RESID 185 (N): H 8.074 8.074 8.470 -0.396 N HA C CA CB H RESID 20 (P): ----- -0.230 ----- 0.518 -0.264 ----- RESID 21 (S): 1.769 -0.231 ----- 0.101 0.231 0.156 RESID 22 (A): -0.408 -0.263 ----- 0.369 -1.466 -0.211 RESID 23 (S): -1.014 -0.423 ----- 0.634 -1.525 -0.318 RESID 24 (E): 1.508 -0.323 ----- -0.115 0.725 -0.302 RESID 25 (E): -0.397 -0.127 ----- 0.740 0.816 -0.294 RESID 26 (Q): 1.208 -0.268 ----- 0.151 0.004 0.051 RESID 27 (V): -3.039 0.248 ----- -0.659 0.017 -0.190 RESID 28 (A): 1.340 0.149 ----- 0.686 0.486 0.319 RESID 29 (Q): -0.318 0.207 ----- -0.164 -0.154 0.160 RESID 30 (D): 2.641 0.175 ----- -0.129 1.713 0.649 RESID 31 (T): -1.780 -0.056 ----- 0.415 -0.018 -0.163 RESID 32 (E): 0.117 -0.203 ----- 1.284 0.389 -0.505 RESID 33 (E): -2.127 -0.071 ----- -0.151 0.266 -0.424 RESID 34 (V): 0.322 -0.478 ----- 1.110 0.946 -0.207 RESID 35 (F): -3.489 0.140 ----- -0.442 -0.068 0.605 RESID 36 (R): -1.756 -0.090 ----- 0.416 -0.082 -0.019 RESID 37 (S): -3.313 -0.090 ----- -0.639 0.247 -0.252 RESID 38 (Y): -1.371 -0.031 ----- 0.265 0.629 0.657 RESID 39 (V): -0.362 0.071 ----- 0.398 0.052 0.522 RESID 40 (F): -1.824 -0.189 ----- 0.488 0.088 -0.225 RESID 41 (Y): -2.822 -0.202 ----- 3.817 -0.611 0.456 RESID 42 (R): 2.501 -0.262 ----- -1.414 -2.782 0.789 RESID 43 (H): -0.508 -0.101 ----- 0.426 -2.010 0.240 RESID 44 (Q): -0.524 -0.197 ----- 0.100 0.952 -0.078 RESID 45 (Q): 0.288 -0.140 ----- -0.529 -0.764 0.301 RESID 46 (E): -0.504 0.059 ----- -0.278 0.336 -0.070 RESID 47 (Q): 1.198 -0.376 ----- -0.200 0.339 -0.072 RESID 48 (E): 0.807 -0.098 ----- -0.761 -0.901 -0.113 RESID 49 (A): -0.047 -0.077 ----- -0.258 -0.335 -0.084 RESID 50 (E): 2.343 -0.372 ----- 1.483 -3.454 -0.330 RESID 51 (G): 2.488 ----- ----- 0.570 ----- -0.527 RESID 52 (V): 2.481 -0.351 ----- 1.454 -0.620 0.355 RESID 53 (A): 0.125 0.081 ----- -0.596 1.316 -0.499 RESID 54 (A): 1.042 -0.144 ----- -0.888 -0.637 -0.302 RESID 55 (P): ----- -0.287 ----- -0.093 -0.591 ----- RESID 56 (A): -0.363 -0.096 ----- ----- -0.402 -0.316 RESID 57 (D): 0.865 0.019 ----- -1.366 1.744 -0.800 RESID 58 (P): ----- -0.317 ----- 0.865 0.945 ----- RESID 59 (E): ----- -0.102 ----- -0.468 -3.535 ----- RESID 60 (M): ----- -0.421 ----- -0.994 -0.175 -1.604 RESID 61 (V): -5.151 0.070 ----- -0.119 0.251 -1.377 RESID 62 (T): -3.191 0.370 ----- -2.486 1.053 -0.427 RESID 63 (L): 1.954 -0.448 ----- 1.009 -0.763 -1.364 RESID 64 (P): ----- -0.080 ----- 0.166 0.468 ----- RESID 65 (L): -1.253 -0.034 ----- -0.597 0.128 0.019 RESID 66 (Q): -0.694 -0.580 ----- 0.198 -0.660 -0.098 RESID 67 (P): ----- -0.364 ----- 0.719 0.002 ----- RESID 68 (S): -1.211 -0.240 ----- -0.014 -0.192 0.002 RESID 69 (S): 0.050 -0.349 ----- 0.357 -0.674 0.085 RESID 70 (T): 4.342 -0.246 ----- 1.106 -0.202 0.192 RESID 71 (M): -1.384 0.264 ----- -1.758 0.634 0.136 RESID 72 (G): 5.409 ----- ----- 0.469 ----- -0.108 RESID 73 (Q): 1.050 -0.432 ----- 0.368 -0.450 0.170 RESID 74 (V): 0.480 -0.240 ----- -0.106 0.059 0.378 RESID 75 (G): -0.625 ----- ----- 1.210 ----- 0.380 RESID 76 (R): -2.085 -0.790 ----- -0.010 -0.096 -0.064 RESID 77 (Q): -0.897 -0.173 ----- -0.294 -0.659 0.239 RESID 78 (L): -3.786 0.145 ----- -0.759 -0.561 -0.068 RESID 79 (A): 1.025 -0.332 ----- -0.197 -0.519 -0.534 RESID 80 (I): 0.198 0.069 ----- -0.987 0.183 0.137 RESID 81 (I): ----- 0.019 ----- -0.285 0.150 -0.255 RESID 82 (G): ----- ----- ----- 1.100 ----- -0.544 RESID 83 (D): -2.688 -0.066 ----- 0.392 0.472 -0.462 RESID 84 (D): -3.061 -0.209 ----- -0.152 0.116 0.096 RESID 85 (I): 0.761 -0.141 ----- -1.057 0.187 -0.281 RESID 86 (N): 0.331 -0.025 ----- -0.064 -1.312 0.165 RESID 87 (R): 0.134 -0.071 ----- 0.515 -0.130 0.095 RESID 88 (R): -1.912 0.005 ----- -1.188 -0.236 -0.476 RESID 89 (Y): 1.614 -0.309 ----- 2.322 2.565 -0.551 RESID 90 (D): ----- 0.200 ----- 1.317 -0.084 0.763 RESID 91 (S): -0.944 0.002 ----- -0.477 -1.161 0.436 RESID 92 (E): 0.715 0.008 ----- 0.026 0.404 -0.846 RESID 93 (F): ----- -0.308 ----- 0.424 -1.280 0.270 RESID 94 (Q): -1.877 -0.108 ----- 0.499 -0.434 -0.185 RESID 95 (T): -0.258 -0.165 ----- -0.438 -0.349 -0.801 RESID 96 (M): 2.882 0.120 ----- 2.046 1.143 0.465 RESID 97 (L): -1.652 -0.126 ----- 0.133 0.402 0.449 RESID 98 (Q): 0.694 -0.130 ----- 0.113 -1.121 -0.191 RESID 99 (H): -0.597 0.039 ----- -0.277 -1.139 -0.318 RESID 100 (L): 1.580 -0.186 ----- 0.090 0.142 0.712 RESID 101 (Q): -4.262 -0.091 ----- 0.277 0.889 -0.080 RESID 102 (P): ----- 0.775 ----- -0.550 -0.285 ----- RESID 103 (T): 8.072 -0.130 ----- -1.335 1.464 1.548 RESID 104 (A): -1.051 -1.003 ----- 0.511 -0.613 0.202 RESID 105 (E): -2.273 -0.196 ----- 0.049 0.045 -0.540 RESID 106 (N): -3.337 0.384 ----- -0.471 0.018 -0.732 RESID 107 (A): -1.552 -0.384 ----- 1.379 -0.577 -0.088 RESID 108 (Y): 1.924 -0.876 ----- 0.843 0.288 1.119 RESID 109 (E): 2.007 -0.105 ----- 0.554 0.251 0.579 RESID 110 (Y): -0.851 0.055 ----- -2.419 -2.206 0.400 RESID 111 (F): -1.752 -0.305 ----- 0.965 0.211 0.545 RESID 112 (T): 1.061 0.126 ----- 0.999 0.251 -0.178 RESID 113 (K): 2.355 -0.224 ----- 1.760 1.220 0.903 RESID 114 (I): 0.732 -0.535 ----- 2.367 1.128 0.271 RESID 115 (A): -0.893 -0.751 ----- -0.578 -1.105 0.173 RESID 116 (T): -3.108 -0.472 ----- 1.431 -0.188 0.090 RESID 117 (S): -0.391 -0.372 ----- 0.509 -0.204 -0.787 RESID 118 (L): -1.392 -0.324 ----- 0.613 -0.184 0.052 RESID 119 (F): -3.482 -0.080 ----- 0.886 0.777 -1.469 RESID 120 (E): 3.715 -0.139 ----- 1.243 -0.577 -0.118 RESID 121 (S): -5.452 0.016 ----- -1.259 -0.980 -0.272 RESID 122 (G): 1.914 ----- ----- -0.732 ----- -0.468 RESID 123 (I): -2.383 -0.577 ----- 1.147 1.562 -0.265 RESID 124 (N): -4.361 -0.727 ----- -0.400 -2.526 -1.704 RESID 125 (W): -3.797 -0.145 ----- 0.224 0.706 -0.319 RESID 126 (G): 0.951 ----- ----- 1.074 ----- 0.400 RESID 127 (R): -2.632 -0.332 ----- 0.457 1.127 0.474 RESID 128 (V): 0.944 -0.306 ----- 1.745 -0.238 -0.346 RESID 129 (V): -0.139 -0.175 ----- 1.277 -0.601 0.795 RESID 130 (A): -0.128 -0.018 ----- -0.305 -0.994 0.722 RESID 131 (L): 0.929 -0.606 ----- -0.322 -1.643 -0.207 RESID 132 (L): 1.473 -0.470 ----- 0.987 -2.095 0.213 RESID 133 (G): -1.450 ----- ----- 0.601 ----- 0.300 RESID 134 (F): 2.332 0.248 ----- 1.560 0.545 0.147 RESID 135 (G): -2.879 ----- ----- 0.502 ----- 0.950 RESID 136 (Y): -1.581 -0.234 ----- 1.705 0.078 0.710 RESID 137 (R): -1.588 -0.275 ----- -1.205 -1.046 0.879 RESID 138 (L): 1.156 -0.381 ----- 0.165 0.153 0.577 RESID 139 (A): -1.949 -0.388 ----- -0.235 -0.556 0.140 RESID 140 (L): 0.422 -0.030 ----- -0.027 0.554 -0.354 RESID 141 (H): 0.349 -0.198 ----- 0.657 1.193 -0.072 RESID 142 (V): -3.974 -0.099 ----- 2.538 -2.177 0.940 RESID 143 (Y): 2.879 0.335 ----- 0.719 0.050 -0.393 RESID 144 (Q): 1.899 -0.238 ----- -0.388 -0.560 0.215 RESID 145 (H): -1.252 -0.119 ----- -0.702 -3.273 -0.049 RESID 146 (G): -0.841 ----- ----- 0.890 ----- 0.046 RESID 147 (L): -0.124 -0.192 ----- 1.173 -4.869 -0.202 RESID 148 (T): ----- -0.025 ----- -1.084 3.015 ----- RESID 149 (G): ----- ----- ----- 1.749 ----- 0.444 RESID 150 (F): -0.377 -0.115 ----- -0.499 2.412 0.726 RESID 151 (L): 2.297 -0.109 ----- -0.642 0.625 0.326 RESID 152 (G): 3.771 ----- ----- -0.438 ----- 0.108 RESID 153 (Q): 1.278 0.154 ----- -0.754 -1.449 -0.729 RESID 154 (V): -2.853 -1.008 ----- -0.441 0.387 -1.338 RESID 155 (T): -1.903 -0.104 ----- 0.160 0.010 -0.078 RESID 156 (R): -0.736 -0.111 ----- 0.156 -0.565 -0.828 RESID 157 (F): -0.713 -0.010 ----- -2.974 -1.963 0.265 RESID 158 (V): -0.619 -0.837 ----- 0.031 0.090 -0.606 RESID 159 (V): 1.311 -0.138 ----- 1.609 2.087 0.042 RESID 160 (D): -3.242 -0.043 ----- -0.023 0.607 0.668 RESID 161 (F): 1.636 -0.267 ----- 2.815 1.060 0.237 RESID 162 (M): -4.478 0.538 ----- 0.475 -0.033 1.217 RESID 163 (L): 5.782 -0.051 ----- 2.690 0.514 0.910 RESID 164 (H): -1.975 -0.362 ----- 1.278 -1.576 0.501 RESID 165 (H): -2.581 -0.085 ----- -1.036 -3.897 0.094 RESID 166 (C): -7.081 0.205 ----- 0.883 -1.175 -0.781 RESID 167 (I): -0.370 -0.128 ----- -1.534 -0.584 0.005 RESID 168 (A): -0.672 -0.050 ----- -0.687 -1.704 0.434 RESID 169 (R): 0.082 -0.404 ----- 0.773 -0.128 -0.442 RESID 170 (W): -0.725 -0.429 ----- 1.051 0.273 -0.115 RESID 171 (I): -0.534 -0.117 ----- 0.629 0.289 -0.208 RESID 172 (A): 2.852 -0.364 ----- 0.820 -1.251 0.605 RESID 173 (Q): 1.377 -0.112 ----- 0.393 -0.556 0.315 RESID 174 (R): 0.557 0.022 ----- -0.282 -0.504 -0.422 RESID 175 (G): -1.577 ----- ----- -0.190 ----- 0.342 RESID 176 (G): -0.235 ----- ----- -1.560 ----- 0.431 RESID 177 (W): -3.645 -0.348 ----- 1.928 1.375 -0.557 RESID 178 (V): -6.400 -0.174 ----- 0.081 0.584 0.580 RESID 179 (A): 3.173 -0.462 ----- 2.087 -0.370 -0.032 RESID 180 (A): -2.664 -0.413 ----- -1.244 -0.995 0.673 RESID 181 (L): 1.626 -0.432 ----- 0.527 0.407 -0.735 RESID 182 (N): -2.304 -0.040 ----- -0.630 0.022 -0.362 RESID 183 (L): 0.827 -0.584 ----- 0.966 -1.253 -0.194 RESID 184 (G): -0.904 ----- ----- -1.520 ----- -0.079 RESID 185 (N): -5.346 -0.131 ----- 0.535 0.430 -0.396 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 153 Average Difference: 0.407 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 181 Average Difference: 0.131 +/- 0.302 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: 1.048 ppm Count: 166 Average Difference: -0.213 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 153 Average Difference: 0.197 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 159 Average Difference: 0.003 +/- 0.543 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.858 -0.024 RESID 19 (L): HA 4.523 4.523 4.818 -0.295 RESID 19 (L): CA 52.690 52.690 52.883 -0.193 RESID 19 (L): CB 41.808 41.808 41.103 0.705 RESID 19 (L): H 8.080 8.080 8.138 -0.058 RESID 20 (P): HA 4.353 4.353 4.447 -0.094 RESID 20 (P): CA 62.826 62.826 62.731 0.095 RESID 20 (P): CB 31.969 31.969 32.340 -0.371 RESID 21 (S): N 116.268 116.268 114.379 1.889 RESID 21 (S): HA 4.249 4.249 4.124 0.125 RESID 21 (S): CA 58.338 58.338 58.866 -0.528 RESID 21 (S): CB 63.856 63.856 63.530 0.326 RESID 21 (S): H 8.246 8.246 8.193 0.053 RESID 22 (A): N 125.246 125.246 123.801 1.445 RESID 22 (A): HA 4.405 4.405 4.141 0.264 RESID 22 (A): CA 52.086 52.086 52.708 -0.622 RESID 22 (A): CB 19.582 19.582 19.331 0.251 RESID 22 (A): H 8.192 8.192 8.163 0.029 RESID 23 (S): N 114.236 114.236 114.027 0.209 RESID 23 (S): HA 4.469 4.469 4.646 -0.177 RESID 23 (S): CA 57.386 57.386 57.703 -0.317 RESID 23 (S): CB 64.582 64.582 64.689 -0.107 RESID 23 (S): H 8.081 8.081 8.214 -0.133 RESID 24 (E): N 124.005 124.005 122.539 1.466 RESID 24 (E): HA 3.534 3.534 3.917 -0.383 RESID 24 (E): CA 59.772 59.772 59.830 -0.058 RESID 24 (E): CB 29.798 29.798 29.199 0.599 RESID 24 (E): H 8.702 8.702 8.977 -0.275 RESID 25 (E): N 118.390 118.390 118.700 -0.310 RESID 25 (E): HA 3.796 3.796 4.003 -0.207 RESID 25 (E): CA 59.939 59.939 59.502 0.437 RESID 25 (E): CB 29.217 29.217 29.042 0.175 RESID 25 (E): H 8.559 8.559 8.882 -0.323 RESID 26 (Q): N 120.776 120.776 118.638 2.138 RESID 26 (Q): HA 3.916 3.916 4.205 -0.289 RESID 26 (Q): CA 58.343 58.343 58.468 -0.125 RESID 26 (Q): CB 28.119 28.119 27.933 0.185 RESID 26 (Q): H 7.764 7.764 7.723 0.041 RESID 27 (V): N 118.723 118.723 121.198 -2.475 RESID 27 (V): HA 3.933 3.933 3.758 0.175 RESID 27 (V): CA 66.285 66.285 66.478 -0.193 RESID 27 (V): CB 31.596 31.596 31.159 0.437 RESID 27 (V): H 8.062 8.062 8.401 -0.339 RESID 28 (A): N 122.902 122.902 122.180 0.722 RESID 28 (A): HA 4.026 4.026 3.946 0.080 RESID 28 (A): CA 56.178 56.178 55.250 0.928 RESID 28 (A): CB 18.463 18.463 18.267 0.196 RESID 28 (A): H 8.412 8.412 8.192 0.220 RESID 29 (Q): N 117.996 117.996 118.385 -0.389 RESID 29 (Q): HA 4.084 4.084 4.169 -0.085 RESID 29 (Q): CA 59.063 59.063 58.956 0.107 RESID 29 (Q): CB 28.452 28.452 28.658 -0.206 RESID 29 (Q): H 7.900 7.900 7.773 0.127 RESID 30 (D): N 121.907 121.907 119.333 2.574 RESID 30 (D): HA 4.521 4.521 4.339 0.182 RESID 30 (D): CA 57.038 57.038 57.190 -0.152 RESID 30 (D): CB 41.939 41.939 40.245 1.694 RESID 30 (D): H 8.888 8.888 8.214 0.674 RESID 31 (T): N 114.861 114.861 116.575 -1.714 RESID 31 (T): HA 3.493 3.493 3.468 0.025 RESID 31 (T): CA 66.946 66.946 66.382 0.564 RESID 31 (T): CB 68.523 68.523 68.464 0.059 RESID 31 (T): H 8.069 8.069 8.322 -0.253 RESID 32 (E): N 120.848 120.848 120.991 -0.143 RESID 32 (E): HA 3.597 3.597 3.965 -0.368 RESID 32 (E): CA 60.899 60.899 59.517 1.382 RESID 32 (E): CB 28.963 28.963 28.847 0.116 RESID 32 (E): H 7.578 7.578 8.035 -0.457 RESID 33 (E): N 117.741 117.741 120.068 -2.327 RESID 33 (E): HA 3.938 3.938 4.001 -0.063 RESID 33 (E): CA 58.768 58.768 59.209 -0.441 RESID 33 (E): CB 29.708 29.708 29.527 0.181 RESID 33 (E): H 7.446 7.446 7.810 -0.364 RESID 34 (V): N 120.239 120.239 119.321 0.918 RESID 34 (V): HA 3.108 3.108 3.627 -0.519 RESID 34 (V): CA 66.979 66.979 65.560 1.419 RESID 34 (V): CB 31.884 31.884 30.607 1.277 RESID 34 (V): H 7.792 7.792 8.117 -0.325 RESID 35 (F): N 117.559 117.559 121.439 -3.880 RESID 35 (F): HA 4.209 4.209 4.035 0.174 RESID 35 (F): CA 61.592 61.592 61.794 -0.202 RESID 35 (F): CB 39.066 39.066 38.727 0.339 RESID 35 (F): H 8.895 8.895 8.378 0.517 RESID 36 (R): N 116.705 116.705 118.927 -2.222 RESID 36 (R): HA 3.555 3.555 3.384 0.171 RESID 36 (R): CA 59.906 59.906 59.962 -0.056 RESID 36 (R): CB 29.654 29.654 30.152 -0.498 RESID 36 (R): H 8.182 8.182 8.091 0.090 RESID 37 (S): N 112.628 112.628 115.164 -2.536 RESID 37 (S): HA 4.122 4.122 4.170 -0.048 RESID 37 (S): CA 61.258 61.258 61.267 -0.009 RESID 37 (S): CB 63.089 63.089 63.105 -0.016 RESID 37 (S): H 7.845 7.845 7.996 -0.151 RESID 38 (Y): N 122.458 122.458 124.613 -2.155 RESID 38 (Y): HA 3.927 3.927 4.073 -0.146 RESID 38 (Y): CA 62.006 62.006 61.914 0.092 RESID 38 (Y): CB 38.892 38.892 38.470 0.422 RESID 38 (Y): H 8.793 8.793 7.839 0.954 RESID 39 (V): N 115.951 115.951 117.421 -1.470 RESID 39 (V): HA 3.209 3.209 3.264 -0.055 RESID 39 (V): CA 65.982 65.982 65.766 0.216 RESID 39 (V): CB 30.884 30.884 30.488 0.396 RESID 39 (V): H 8.348 8.348 7.956 0.392 RESID 40 (F): N 119.608 119.608 121.197 -1.589 RESID 40 (F): HA 3.915 3.915 4.055 -0.140 RESID 40 (F): CA 61.651 61.651 61.080 0.571 RESID 40 (F): CB 39.411 39.411 39.305 0.106 RESID 40 (F): H 7.596 7.596 7.889 -0.293 RESID 41 (Y): N 117.686 117.686 119.213 -1.527 RESID 41 (Y): HA 3.818 3.818 3.810 0.008 RESID 41 (Y): CA 63.446 63.446 60.333 3.113 RESID 41 (Y): CB 37.528 37.528 37.907 -0.379 RESID 41 (Y): H 8.578 8.578 7.962 0.616 RESID 42 (R): N 121.382 121.382 119.775 1.607 RESID 42 (R): HA 3.581 3.581 3.819 -0.238 RESID 42 (R): CA 57.999 57.999 59.558 -1.559 RESID 42 (R): CB 26.992 26.992 30.040 -3.048 RESID 42 (R): H 8.784 8.784 8.188 0.596 RESID 43 (H): N 118.684 118.684 118.296 0.388 RESID 43 (H): HA 4.291 4.291 4.348 -0.057 RESID 43 (H): CA 60.041 60.041 60.181 -0.140 RESID 43 (H): CB 27.938 27.938 29.855 -1.917 RESID 43 (H): H 8.268 8.268 8.106 0.162 RESID 44 (Q): N 117.841 117.841 119.598 -1.757 RESID 44 (Q): HA 3.638 3.638 3.799 -0.161 RESID 44 (Q): CA 58.681 58.681 59.077 -0.396 RESID 44 (Q): CB 28.977 28.977 28.143 0.834 RESID 44 (Q): H 7.722 7.722 7.780 -0.058 RESID 45 (Q): N 117.756 117.756 116.384 1.372 RESID 45 (Q): HA 3.932 3.932 4.114 -0.182 RESID 45 (Q): CA 57.923 57.923 58.105 -0.182 RESID 45 (Q): CB 28.039 28.039 28.472 -0.433 RESID 45 (Q): H 7.808 7.808 7.374 0.434 RESID 46 (E): N 119.876 119.876 120.825 -0.949 RESID 46 (E): HA 3.951 3.951 3.891 0.060 RESID 46 (E): CA 58.956 58.956 59.226 -0.270 RESID 46 (E): CB 29.166 29.166 29.108 0.058 RESID 46 (E): H 7.781 7.781 7.843 -0.062 RESID 47 (Q): N 118.282 118.282 117.523 0.759 RESID 47 (Q): HA 3.800 3.800 4.184 -0.384 RESID 47 (Q): CA 57.892 57.892 58.480 -0.588 RESID 47 (Q): CB 28.662 28.662 28.556 0.106 RESID 47 (Q): H 7.775 7.775 8.148 -0.373 RESID 48 (E): N 118.519 118.519 117.720 0.799 RESID 48 (E): HA 4.009 4.009 4.133 -0.124 RESID 48 (E): CA 57.586 57.586 58.327 -0.741 RESID 48 (E): CB 28.922 28.922 29.873 -0.952 RESID 48 (E): H 7.721 7.721 7.763 -0.042 RESID 49 (A): N 121.657 121.657 122.024 -0.367 RESID 49 (A): HA 4.140 4.140 4.187 -0.047 RESID 49 (A): CA 53.389 53.389 53.816 -0.426 RESID 49 (A): CB 19.111 19.111 19.313 -0.202 RESID 49 (A): H 7.675 7.675 7.647 0.028 RESID 50 (E): N 116.803 116.803 114.450 2.353 RESID 50 (E): HA 4.182 4.182 4.585 -0.403 RESID 50 (E): CA 56.420 56.420 54.989 1.431 RESID 50 (E): CB 29.798 29.798 32.998 -3.200 RESID 50 (E): H 8.106 8.106 8.369 -0.263 RESID 51 (G): N 109.812 109.812 106.770 3.042 RESID 51 (G): CA 45.739 45.739 45.297 0.442 RESID 51 (G): H 8.060 8.060 8.629 -0.569 RESID 52 (V): N 118.668 118.668 117.041 1.627 RESID 52 (V): HA 4.001 4.001 4.048 -0.047 RESID 52 (V): CA 62.175 62.175 62.832 -0.657 RESID 52 (V): CB 32.294 32.294 31.621 0.673 RESID 52 (V): H 7.718 7.718 7.581 0.137 RESID 53 (A): N 125.624 125.624 124.984 0.640 RESID 53 (A): HA 4.220 4.220 4.054 0.166 RESID 53 (A): CA 51.869 51.869 52.626 -0.757 RESID 53 (A): CB 19.065 19.065 17.650 1.415 RESID 53 (A): H 8.073 8.073 8.651 -0.578 RESID 54 (A): N 123.638 123.638 121.931 1.707 RESID 54 (A): HA 4.472 4.472 5.069 -0.597 RESID 54 (A): CA 49.869 49.869 50.034 -0.165 RESID 54 (A): CB 18.488 18.488 19.452 -0.964 RESID 54 (A): H 7.718 7.718 7.844 -0.126 RESID 55 (P): HA 4.292 4.292 4.343 -0.051 RESID 55 (P): CA 62.966 62.966 62.478 0.488 RESID 55 (P): CB 31.754 31.754 32.207 -0.453 RESID 56 (A): N 124.218 124.218 122.710 1.508 RESID 56 (A): HA 4.220 4.220 4.316 -0.096 RESID 56 (A): CB 19.119 19.119 17.655 1.464 RESID 56 (A): H 8.259 8.259 8.419 -0.160 RESID 57 (D): N 120.884 120.884 119.296 1.588 RESID 57 (D): HA 4.572 4.572 4.437 0.135 RESID 57 (D): CA 52.742 52.742 54.602 -1.860 RESID 57 (D): CB 41.642 41.642 39.100 2.542 RESID 57 (D): H 7.829 7.829 8.251 -0.422 RESID 58 (P): HA 4.052 4.052 4.522 -0.470 RESID 58 (P): CA 64.128 64.128 63.393 0.735 RESID 58 (P): CB 31.989 31.989 32.494 -0.505 RESID 59 (E): HA 4.549 4.549 4.402 0.147 RESID 59 (E): CA 54.266 54.266 56.242 -1.976 RESID 59 (E): CB 29.285 29.285 31.491 -2.206 RESID 60 (M): HA 3.846 3.846 4.383 -0.537 RESID 60 (M): CA 57.219 57.219 57.514 -0.295 RESID 60 (M): CB 31.894 31.894 32.717 -0.823 RESID 60 (M): H 7.070 7.070 8.471 -1.401 RESID 61 (V): N 113.014 113.014 117.714 -4.700 RESID 61 (V): HA 4.051 4.051 3.827 0.224 RESID 61 (V): CA 62.799 62.799 63.885 -1.086 RESID 61 (V): CB 31.993 31.993 30.704 1.289 RESID 61 (V): H 6.833 6.833 8.051 -1.218 RESID 62 (T): N 110.188 110.188 110.152 0.036 RESID 62 (T): HA 4.230 4.230 3.934 0.296 RESID 62 (T): CA 60.947 60.947 62.048 -1.101 RESID 62 (T): CB 69.192 69.192 69.216 -0.023 RESID 62 (T): H 7.101 7.101 7.642 -0.541 RESID 63 (L): N 125.158 125.158 119.002 6.156 RESID 63 (L): HA 4.205 4.205 4.366 -0.161 RESID 63 (L): CA 52.688 52.688 54.097 -1.409 RESID 63 (L): CB 42.252 42.252 41.387 0.865 RESID 63 (L): H 7.079 7.079 7.829 -0.750 RESID 64 (P): HA 4.282 4.282 4.325 -0.043 RESID 64 (P): CA 62.613 62.613 62.915 -0.302 RESID 64 (P): CB 30.705 30.705 29.889 0.816 RESID 65 (L): N 122.384 122.384 122.187 0.197 RESID 65 (L): HA 4.234 4.234 4.558 -0.324 RESID 65 (L): CA 54.499 54.499 53.721 0.778 RESID 65 (L): CB 43.438 43.438 44.146 -0.708 RESID 65 (L): H 7.653 7.653 7.920 -0.267 RESID 66 (Q): N 121.802 121.802 122.367 -0.565 RESID 66 (Q): HA 4.209 4.209 4.693 -0.484 RESID 66 (Q): CA 52.783 52.783 53.239 -0.456 RESID 66 (Q): CB 28.136 28.136 28.934 -0.798 RESID 66 (Q): H 8.634 8.634 8.532 0.102 RESID 67 (P): HA 4.139 4.139 4.434 -0.295 RESID 67 (P): CA 64.488 64.488 63.960 0.528 RESID 67 (P): CB 32.003 32.003 31.881 0.122 RESID 68 (S): N 111.024 111.024 112.396 -1.372 RESID 68 (S): HA 4.313 4.313 4.568 -0.255 RESID 68 (S): CA 57.991 57.991 57.782 0.209 RESID 68 (S): CB 63.252 63.252 63.218 0.034 RESID 68 (S): H 8.119 8.119 7.914 0.205 RESID 69 (S): N 117.598 117.598 116.254 1.344 RESID 69 (S): HA 4.440 4.440 4.751 -0.311 RESID 69 (S): CA 57.518 57.518 56.807 0.711 RESID 69 (S): CB 64.587 64.587 65.630 -1.043 RESID 69 (S): H 7.723 7.723 7.635 0.088 RESID 70 (T): N 121.887 121.887 120.138 1.749 RESID 70 (T): HA 3.873 3.873 4.301 -0.428 RESID 70 (T): CA 66.723 66.723 65.024 1.699 RESID 70 (T): CB 68.385 68.385 69.218 -0.833 RESID 70 (T): H 8.827 8.827 8.711 0.116 RESID 71 (M): N 117.344 117.344 118.315 -0.971 RESID 71 (M): HA 4.469 4.469 4.267 0.202 RESID 71 (M): CA 56.260 56.260 56.969 -0.709 RESID 71 (M): CB 31.696 31.696 30.972 0.724 RESID 71 (M): H 8.454 8.454 8.287 0.167 RESID 72 (G): N 108.884 108.884 105.121 3.763 RESID 72 (G): CA 46.884 46.884 46.485 0.399 RESID 72 (G): H 7.979 7.979 7.770 0.209 RESID 73 (Q): N 121.522 121.522 120.783 0.739 RESID 73 (Q): HA 3.857 3.857 4.219 -0.362 RESID 73 (Q): CA 58.220 58.220 58.177 0.043 RESID 73 (Q): CB 28.309 28.309 28.228 0.081 RESID 73 (Q): H 7.859 7.859 7.584 0.275 RESID 74 (V): N 121.291 121.291 120.881 0.410 RESID 74 (V): HA 3.359 3.359 3.689 -0.330 RESID 74 (V): CA 67.150 67.150 67.203 -0.053 RESID 74 (V): CB 31.249 31.249 31.076 0.173 RESID 74 (V): H 8.155 8.155 7.490 0.665 RESID 75 (G): N 105.037 105.037 106.064 -1.027 RESID 75 (G): CA 48.385 48.385 47.403 0.982 RESID 75 (G): H 8.154 8.154 8.246 -0.092 RESID 76 (R): N 119.292 119.292 120.239 -0.947 RESID 76 (R): HA 3.320 3.320 4.201 -0.881 RESID 76 (R): CA 59.540 59.540 59.948 -0.408 RESID 76 (R): CB 30.130 30.130 30.201 -0.071 RESID 76 (R): H 7.512 7.512 7.296 0.216 RESID 77 (Q): N 118.008 118.008 119.016 -1.008 RESID 77 (Q): HA 3.951 3.951 4.154 -0.203 RESID 77 (Q): CA 58.337 58.337 58.541 -0.204 RESID 77 (Q): CB 27.512 27.512 28.014 -0.502 RESID 77 (Q): H 7.852 7.852 7.803 0.049 RESID 78 (L): N 116.018 116.018 119.626 -3.608 RESID 78 (L): HA 4.078 4.078 3.961 0.117 RESID 78 (L): CA 57.391 57.391 58.067 -0.676 RESID 78 (L): CB 40.999 40.999 41.462 -0.463 RESID 78 (L): H 8.412 8.412 8.475 -0.063 RESID 79 (A): N 120.914 120.914 119.557 1.357 RESID 79 (A): HA 3.896 3.896 4.197 -0.301 RESID 79 (A): CA 54.789 54.789 54.810 -0.021 RESID 79 (A): CB 17.880 17.880 18.437 -0.557 RESID 79 (A): H 7.789 7.789 8.060 -0.271 RESID 80 (I): N 117.984 117.984 117.778 0.206 RESID 80 (I): HA 3.895 3.895 4.042 -0.147 RESID 80 (I): CA 63.576 63.576 64.585 -1.009 RESID 80 (I): CB 38.607 38.607 38.744 -0.137 RESID 80 (I): H 7.690 7.690 7.509 0.181 RESID 81 (I): HA 3.984 3.984 3.996 -0.012 RESID 81 (I): CA 63.608 63.608 63.851 -0.243 RESID 81 (I): CB 37.587 37.587 37.308 0.279 RESID 81 (I): H 7.910 7.910 8.193 -0.283 RESID 82 (G): CA 45.566 45.566 44.887 0.679 RESID 82 (G): H 7.765 7.765 8.179 -0.414 RESID 83 (D): N 119.914 119.914 123.630 -3.716 RESID 83 (D): HA 4.332 4.332 4.415 -0.083 RESID 83 (D): CA 58.161 58.161 58.756 -0.595 RESID 83 (D): CB 41.771 41.771 41.062 0.709 RESID 83 (D): H 7.400 7.400 7.720 -0.320 RESID 84 (D): N 116.566 116.566 119.143 -2.577 RESID 84 (D): HA 4.200 4.200 4.439 -0.239 RESID 84 (D): CA 57.270 57.270 57.648 -0.378 RESID 84 (D): CB 40.593 40.593 40.467 0.126 RESID 84 (D): H 8.523 8.523 8.365 0.158 RESID 85 (I): N 120.454 120.454 118.987 1.467 RESID 85 (I): HA 3.753 3.753 3.813 -0.060 RESID 85 (I): CA 63.782 63.782 64.826 -1.044 RESID 85 (I): CB 37.546 37.546 37.182 0.364 RESID 85 (I): H 7.707 7.707 8.066 -0.359 RESID 86 (N): N 118.583 118.583 118.792 -0.209 RESID 86 (N): HA 4.472 4.472 4.606 -0.134 RESID 86 (N): CA 56.087 56.087 56.083 0.004 RESID 86 (N): CB 37.614 37.614 38.071 -0.457 RESID 86 (N): H 8.440 8.440 8.240 0.200 RESID 87 (R): N 117.819 117.819 119.172 -1.353 RESID 87 (R): HA 4.043 4.043 4.084 -0.041 RESID 87 (R): CA 59.035 59.035 59.286 -0.251 RESID 87 (R): CB 29.845 29.845 30.041 -0.196 RESID 87 (R): H 8.214 8.214 8.461 -0.247 RESID 88 (R): N 117.971 117.971 118.056 -0.085 RESID 88 (R): HA 3.965 3.965 4.240 -0.275 RESID 88 (R): CA 58.161 58.161 59.094 -0.933 RESID 88 (R): CB 30.376 30.376 31.085 -0.709 RESID 88 (R): H 7.438 7.438 8.058 -0.620 RESID 89 (Y): N 114.591 114.591 117.131 -2.540 RESID 89 (Y): HA 4.753 4.753 4.383 0.370 RESID 89 (Y): CA 59.481 59.481 61.036 -1.555 RESID 89 (Y): CB 39.610 39.610 38.675 0.935 RESID 89 (Y): H 7.635 7.635 8.677 -1.042 RESID 90 (D): HA 4.820 4.820 4.344 0.476 RESID 90 (D): CA 58.200 58.200 56.816 1.384 RESID 90 (D): CB 41.407 41.407 40.518 0.889 RESID 90 (D): H 8.282 8.282 8.189 0.093 RESID 91 (S): N 115.266 115.266 115.573 -0.307 RESID 91 (S): HA 4.170 4.170 4.380 -0.210 RESID 91 (S): CA 61.780 61.780 61.328 0.452 RESID 91 (S): CB 61.891 61.891 63.219 -1.328 RESID 91 (S): H 8.717 8.717 8.224 0.493 RESID 92 (E): N 122.093 122.093 121.169 0.924 RESID 92 (E): HA 4.056 4.056 4.261 -0.205 RESID 92 (E): CA 58.928 58.928 57.990 0.938 RESID 92 (E): CB 29.796 29.796 29.231 0.565 RESID 92 (E): H 8.025 8.025 7.849 0.176 RESID 93 (F): HA 4.171 4.171 4.044 0.127 RESID 93 (F): CA 60.704 60.704 61.655 -0.951 RESID 93 (F): CB 38.780 38.780 39.154 -0.374 RESID 93 (F): H 7.801 7.801 8.081 -0.280 RESID 94 (Q): N 118.578 118.578 116.384 2.194 RESID 94 (Q): HA 3.847 3.847 3.742 0.105 RESID 94 (Q): CA 59.981 59.981 59.035 0.946 RESID 94 (Q): CB 28.415 28.415 27.983 0.432 RESID 94 (Q): H 8.609 8.609 8.156 0.453 RESID 95 (T): N 116.128 116.128 117.494 -1.366 RESID 95 (T): HA 3.811 3.811 3.998 -0.187 RESID 95 (T): CA 66.391 66.391 66.110 0.281 RESID 95 (T): CB 68.361 68.361 68.579 -0.218 RESID 95 (T): H 7.826 7.826 7.838 -0.012 RESID 96 (M): N 120.474 120.474 118.132 2.342 RESID 96 (M): HA 3.933 3.933 3.596 0.337 RESID 96 (M): CA 59.949 59.949 57.878 2.071 RESID 96 (M): CB 33.087 33.087 31.911 1.176 RESID 96 (M): H 7.728 7.728 7.254 0.474 RESID 97 (L): N 118.904 118.904 120.800 -1.896 RESID 97 (L): HA 3.604 3.604 3.759 -0.155 RESID 97 (L): CA 57.771 57.771 57.854 -0.083 RESID 97 (L): CB 40.836 40.836 40.493 0.343 RESID 97 (L): H 8.112 8.112 7.831 0.281 RESID 98 (Q): N 116.798 116.798 116.243 0.555 RESID 98 (Q): HA 4.003 4.003 4.174 -0.171 RESID 98 (Q): CA 58.337 58.337 58.262 0.075 RESID 98 (Q): CB 27.659 27.659 28.790 -1.131 RESID 98 (Q): H 7.754 7.754 7.779 -0.025 RESID 99 (H): N 115.943 115.943 117.182 -1.239 RESID 99 (H): HA 4.442 4.442 4.308 0.134 RESID 99 (H): CA 57.025 57.025 57.332 -0.307 RESID 99 (H): CB 28.848 28.848 29.966 -1.118 RESID 99 (H): H 7.504 7.504 7.431 0.073 RESID 100 (L): N 121.347 121.347 119.811 1.536 RESID 100 (L): HA 3.803 3.803 3.980 -0.177 RESID 100 (L): CA 56.801 56.801 56.924 -0.123 RESID 100 (L): CB 42.563 42.563 42.708 -0.145 RESID 100 (L): H 8.013 8.013 7.589 0.424 RESID 101 (Q): N 110.029 110.029 114.925 -4.896 RESID 101 (Q): HA 4.003 4.003 4.204 -0.201 RESID 101 (Q): CA 55.685 55.685 56.110 -0.425 RESID 101 (Q): CB 27.301 27.301 26.269 1.032 RESID 101 (Q): H 7.763 7.763 7.814 -0.051 RESID 102 (P): HA 4.926 4.926 4.683 0.243 RESID 102 (P): CA 62.372 62.372 63.044 -0.672 RESID 102 (P): CB 31.963 31.963 32.949 -0.986 RESID 103 (T): N 114.119 114.119 107.105 7.014 RESID 103 (T): HA 4.420 4.420 4.573 -0.153 RESID 103 (T): CA 58.716 58.716 59.400 -0.684 RESID 103 (T): CB 72.929 72.929 72.097 0.832 RESID 103 (T): H 9.386 9.386 8.189 1.197 RESID 104 (A): N 120.374 120.374 121.916 -1.542 RESID 104 (A): HA 3.737 3.737 4.011 -0.274 RESID 104 (A): CA 54.782 54.782 54.552 0.230 RESID 104 (A): CB 18.050 18.050 17.995 0.055 RESID 104 (A): H 8.723 8.723 8.364 0.359 RESID 105 (E): N 113.834 113.834 115.634 -1.800 RESID 105 (E): HA 4.122 4.122 4.245 -0.123 RESID 105 (E): CA 58.707 58.707 58.905 -0.198 RESID 105 (E): CB 29.445 29.445 29.157 0.288 RESID 105 (E): H 7.969 7.969 8.499 -0.530 RESID 106 (N): N 114.135 114.135 117.141 -3.006 RESID 106 (N): HA 4.781 4.781 4.242 0.539 RESID 106 (N): CA 52.222 52.222 52.213 0.009 RESID 106 (N): CB 38.983 38.983 38.597 0.386 RESID 106 (N): H 7.151 7.151 7.607 -0.456 RESID 107 (A): N 121.280 121.280 123.959 -2.679 RESID 107 (A): HA 3.858 3.858 4.100 -0.242 RESID 107 (A): CA 56.988 56.988 55.386 1.602 RESID 107 (A): CB 18.278 18.278 19.034 -0.756 RESID 107 (A): H 7.940 7.940 7.043 0.897 RESID 108 (Y): N 117.339 117.339 115.886 1.453 RESID 108 (Y): HA 3.048 3.048 3.936 -0.888 RESID 108 (Y): CA 60.578 60.578 59.857 0.721 RESID 108 (Y): CB 36.804 36.804 36.312 0.492 RESID 108 (Y): H 8.783 8.783 7.984 0.799 RESID 109 (E): N 123.316 123.316 121.481 1.835 RESID 109 (E): HA 3.681 3.681 3.708 -0.027 RESID 109 (E): CA 59.152 59.152 58.666 0.486 RESID 109 (E): CB 28.782 28.782 28.475 0.307 RESID 109 (E): H 8.084 8.084 7.362 0.722 RESID 110 (Y): N 117.254 117.254 117.731 -0.477 RESID 110 (Y): HA 4.339 4.339 4.337 0.002 RESID 110 (Y): CA 58.527 58.527 58.803 -0.277 RESID 110 (Y): CB 36.323 36.323 38.062 -1.739 RESID 110 (Y): H 8.282 8.282 7.668 0.614 RESID 111 (F): N 119.028 119.028 121.157 -2.129 RESID 111 (F): HA 3.889 3.889 4.183 -0.294 RESID 111 (F): CA 62.350 62.350 61.523 0.827 RESID 111 (F): CB 39.369 39.369 39.147 0.222 RESID 111 (F): H 9.197 9.197 8.748 0.449 RESID 112 (T): N 113.669 113.669 113.070 0.599 RESID 112 (T): HA 3.411 3.411 3.192 0.219 RESID 112 (T): CA 67.185 67.185 66.486 0.699 RESID 112 (T): CB 68.294 68.294 67.894 0.400 RESID 112 (T): H 8.315 8.315 8.623 -0.308 RESID 113 (K): N 124.090 124.090 121.812 2.278 RESID 113 (K): HA 3.854 3.854 4.074 -0.220 RESID 113 (K): CA 60.416 60.416 58.999 1.417 RESID 113 (K): CB 33.219 33.219 32.146 1.073 RESID 113 (K): H 8.335 8.335 7.193 1.142 RESID 114 (I): N 120.457 120.457 119.650 0.807 RESID 114 (I): HA 3.145 3.145 3.759 -0.614 RESID 114 (I): CA 65.550 65.550 63.127 2.423 RESID 114 (I): CB 37.402 37.402 35.996 1.406 RESID 114 (I): H 8.042 8.042 7.856 0.186 RESID 115 (A): N 121.066 121.066 122.905 -1.839 RESID 115 (A): HA 3.219 3.219 3.982 -0.763 RESID 115 (A): CA 54.940 54.940 55.519 -0.579 RESID 115 (A): CB 16.345 16.345 17.555 -1.210 RESID 115 (A): H 8.208 8.208 8.043 0.165 RESID 116 (T): N 112.803 112.803 114.362 -1.559 RESID 116 (T): HA 3.808 3.808 4.126 -0.318 RESID 116 (T): CA 67.557 67.557 66.480 1.077 RESID 116 (T): CB 68.431 68.431 68.885 -0.454 RESID 116 (T): H 7.893 7.893 7.946 -0.053 RESID 117 (S): N 115.935 115.935 115.699 0.236 RESID 117 (S): HA 4.070 4.070 4.297 -0.227 RESID 117 (S): CA 61.879 61.879 61.204 0.675 RESID 117 (S): CB 62.907 62.907 63.417 -0.510 RESID 117 (S): H 7.139 7.139 7.816 -0.677 RESID 118 (L): N 123.462 123.462 122.637 0.825 RESID 118 (L): HA 3.596 3.596 3.994 -0.398 RESID 118 (L): CA 58.014 58.014 57.277 0.737 RESID 118 (L): CB 41.687 41.687 42.180 -0.493 RESID 118 (L): H 7.844 7.844 7.731 0.113 RESID 119 (F): N 110.270 110.270 113.105 -2.835 RESID 119 (F): HA 4.721 4.721 4.760 -0.039 RESID 119 (F): CA 58.698 58.698 57.837 0.861 RESID 119 (F): CB 38.838 38.838 37.982 0.856 RESID 119 (F): H 6.878 6.878 8.496 -1.618 RESID 120 (E): N 123.135 123.135 119.723 3.412 RESID 120 (E): HA 4.016 4.016 4.146 -0.130 RESID 120 (E): CA 59.532 59.532 58.823 0.709 RESID 120 (E): CB 29.337 29.337 29.561 -0.224 RESID 120 (E): H 7.551 7.551 7.538 0.013 RESID 121 (S): N 107.983 107.983 114.341 -6.358 RESID 121 (S): HA 4.522 4.522 4.370 0.152 RESID 121 (S): CA 57.342 57.342 60.081 -2.739 RESID 121 (S): CB 63.353 63.353 63.973 -0.620 RESID 121 (S): H 7.712 7.712 8.395 -0.683 RESID 122 (G): N 110.748 110.748 106.755 3.993 RESID 122 (G): CA 44.419 44.419 44.748 -0.329 RESID 122 (G): H 7.317 7.317 7.876 -0.559 RESID 123 (I): N 117.061 117.061 118.171 -1.110 RESID 123 (I): HA 3.724 3.724 4.205 -0.481 RESID 123 (I): CA 61.383 61.383 60.175 1.208 RESID 123 (I): CB 40.588 40.588 39.057 1.531 RESID 123 (I): H 7.963 7.963 8.197 -0.234 RESID 124 (N): N 117.915 117.915 120.106 -2.191 RESID 124 (N): HA 4.204 4.204 4.709 -0.505 RESID 124 (N): CA 51.886 51.886 52.611 -0.725 RESID 124 (N): CB 39.033 39.033 40.180 -1.147 RESID 124 (N): H 6.434 6.434 7.528 -1.094 RESID 125 (W): N 119.673 119.673 123.156 -3.483 RESID 125 (W): HA 4.470 4.470 4.513 -0.043 RESID 125 (W): CA 61.257 61.257 60.803 0.454 RESID 125 (W): CB 30.287 30.287 29.869 0.418 RESID 125 (W): H 8.824 8.824 9.044 -0.220 RESID 126 (G): N 107.516 107.516 105.169 2.347 RESID 126 (G): CA 48.294 48.294 47.261 1.033 RESID 126 (G): H 9.118 9.118 8.314 0.804 RESID 127 (R): N 119.610 119.610 121.801 -2.191 RESID 127 (R): HA 3.742 3.742 3.938 -0.196 RESID 127 (R): CA 59.551 59.551 58.895 0.656 RESID 127 (R): CB 31.163 31.163 29.740 1.423 RESID 127 (R): H 8.616 8.616 7.341 1.275 RESID 128 (V): N 120.289 120.289 120.201 0.088 RESID 128 (V): HA 3.662 3.662 4.001 -0.339 RESID 128 (V): CA 68.387 68.387 67.001 1.386 RESID 128 (V): CB 31.127 31.127 31.573 -0.446 RESID 128 (V): H 7.762 7.762 7.940 -0.178 RESID 129 (V): N 119.577 119.577 116.915 2.662 RESID 129 (V): HA 3.449 3.449 3.636 -0.187 RESID 129 (V): CA 67.772 67.772 66.481 1.291 RESID 129 (V): CB 30.918 30.918 30.505 0.413 RESID 129 (V): H 8.433 8.433 8.269 0.164 RESID 130 (A): N 123.330 123.330 123.867 -0.537 RESID 130 (A): HA 4.069 4.069 4.159 -0.090 RESID 130 (A): CA 54.978 54.978 55.034 -0.056 RESID 130 (A): CB 17.446 17.446 18.396 -0.950 RESID 130 (A): H 8.766 8.766 8.057 0.709 RESID 131 (L): N 120.040 120.040 119.882 0.158 RESID 131 (L): HA 3.961 3.961 4.503 -0.542 RESID 131 (L): CA 58.353 58.353 58.211 0.142 RESID 131 (L): CB 40.750 40.750 42.431 -1.681 RESID 131 (L): H 8.178 8.178 8.064 0.114 RESID 132 (L): N 119.150 119.150 117.351 1.799 RESID 132 (L): HA 3.952 3.952 4.324 -0.372 RESID 132 (L): CA 58.620 58.620 57.778 0.842 RESID 132 (L): CB 38.835 38.835 41.216 -2.381 RESID 132 (L): H 7.927 7.927 7.621 0.306 RESID 133 (G): N 107.066 107.066 108.384 -1.318 RESID 133 (G): CA 48.339 48.339 47.783 0.556 RESID 133 (G): H 8.752 8.752 8.333 0.419 RESID 134 (F): N 123.521 123.521 120.925 2.596 RESID 134 (F): HA 4.601 4.601 4.953 -0.352 RESID 134 (F): CA 59.884 59.884 57.804 2.080 RESID 134 (F): CB 38.622 38.622 38.722 -0.100 RESID 134 (F): H 8.606 8.606 8.404 0.202 RESID 135 (G): N 106.412 106.412 109.523 -3.111 RESID 135 (G): CA 47.731 47.731 47.180 0.551 RESID 135 (G): H 8.715 8.715 7.888 0.827 RESID 136 (Y): N 121.461 121.461 123.093 -1.632 RESID 136 (Y): HA 4.116 4.116 4.275 -0.159 RESID 136 (Y): CA 61.564 61.564 60.161 1.403 RESID 136 (Y): CB 38.469 38.469 38.404 0.065 RESID 136 (Y): H 8.809 8.809 8.215 0.594 RESID 137 (R): N 117.518 117.518 118.337 -0.819 RESID 137 (R): HA 3.647 3.647 3.947 -0.300 RESID 137 (R): CA 58.904 58.904 59.376 -0.471 RESID 137 (R): CB 29.189 29.189 30.064 -0.875 RESID 137 (R): H 8.646 8.646 7.768 0.878 RESID 138 (L): N 121.658 121.658 119.449 2.209 RESID 138 (L): HA 3.905 3.905 4.219 -0.314 RESID 138 (L): CA 58.454 58.454 57.840 0.614 RESID 138 (L): CB 41.801 41.801 42.026 -0.225 RESID 138 (L): H 9.065 9.065 8.161 0.904 RESID 139 (A): N 120.012 120.012 120.057 -0.045 RESID 139 (A): HA 4.004 4.004 4.486 -0.482 RESID 139 (A): CA 55.174 55.174 54.639 0.535 RESID 139 (A): CB 17.943 17.943 19.345 -1.402 RESID 139 (A): H 8.237 8.237 7.862 0.375 RESID 140 (L): N 119.522 119.522 117.583 1.939 RESID 140 (L): HA 4.000 4.000 4.074 -0.074 RESID 140 (L): CA 57.805 57.805 56.866 0.939 RESID 140 (L): CB 42.324 42.324 42.039 0.285 RESID 140 (L): H 8.191 8.191 8.042 0.149 RESID 141 (H): N 117.834 117.834 116.330 1.504 RESID 141 (H): HA 4.183 4.183 4.731 -0.548 RESID 141 (H): CA 60.960 60.960 57.924 3.036 RESID 141 (H): CB 31.708 31.708 31.080 0.628 RESID 141 (H): H 8.253 8.253 8.100 0.153 RESID 142 (V): N 113.700 113.700 114.312 -0.612 RESID 142 (V): HA 3.887 3.887 4.480 -0.593 RESID 142 (V): CA 65.948 65.948 62.555 3.393 RESID 142 (V): CB 30.264 30.264 32.966 -2.702 RESID 142 (V): H 8.455 8.455 7.525 0.930 RESID 143 (Y): N 123.307 123.307 121.459 1.848 RESID 143 (Y): HA 4.320 4.320 4.075 0.245 RESID 143 (Y): CA 61.934 61.934 61.239 0.695 RESID 143 (Y): CB 38.779 38.779 37.065 1.714 RESID 143 (Y): H 7.750 7.750 8.393 -0.643 RESID 144 (Q): N 118.560 118.560 116.607 1.953 RESID 144 (Q): HA 3.686 3.686 3.383 0.303 RESID 144 (Q): CA 58.055 58.055 57.687 0.368 RESID 144 (Q): CB 27.859 27.859 27.909 -0.050 RESID 144 (Q): H 8.486 8.486 8.084 0.402 RESID 145 (H): N 114.312 114.312 117.884 -3.572 RESID 145 (H): HA 4.330 4.330 4.275 0.055 RESID 145 (H): CA 56.178 56.178 57.922 -1.744 RESID 145 (H): CB 27.751 27.751 30.229 -2.478 RESID 145 (H): H 7.350 7.350 7.852 -0.502 RESID 146 (G): N 106.537 106.537 106.987 -0.450 RESID 146 (G): CA 45.715 45.715 44.935 0.780 RESID 146 (G): H 7.471 7.471 7.518 -0.047 RESID 147 (L): N 123.302 123.302 120.942 2.360 RESID 147 (L): HA 4.496 4.496 4.951 -0.455 RESID 147 (L): CA 54.259 54.259 53.427 0.832 RESID 147 (L): CB 41.033 41.033 44.273 -3.240 RESID 147 (L): H 7.933 7.933 7.825 0.108 RESID 148 (T): HA 4.523 4.523 4.591 -0.068 RESID 148 (T): CA 61.027 61.027 62.423 -1.397 RESID 148 (T): CB 70.359 70.359 70.334 0.025 RESID 149 (G): CA 47.016 47.016 45.602 1.414 RESID 149 (G): H 8.458 8.458 7.931 0.527 RESID 150 (F): N 123.408 123.408 122.991 0.417 RESID 150 (F): HA 4.555 4.555 4.758 -0.203 RESID 150 (F): CA 57.964 57.964 56.004 1.960 RESID 150 (F): CB 42.911 42.911 39.726 3.185 RESID 150 (F): H 9.331 9.331 8.460 0.871 RESID 151 (L): N 123.032 123.032 120.959 2.073 RESID 151 (L): HA 3.859 3.859 3.991 -0.132 RESID 151 (L): CA 58.454 58.454 58.301 0.153 RESID 151 (L): CB 40.948 40.948 40.342 0.606 RESID 151 (L): H 8.470 8.470 7.958 0.512 RESID 152 (G): N 108.386 108.386 104.390 3.996 RESID 152 (G): CA 46.676 46.676 47.054 -0.378 RESID 152 (G): H 8.577 8.577 8.433 0.144 RESID 153 (Q): N 122.055 122.055 120.855 1.200 RESID 153 (Q): HA 3.532 3.532 3.413 0.119 RESID 153 (Q): CA 57.844 57.844 57.483 0.361 RESID 153 (Q): CB 26.442 26.442 26.989 -0.548 RESID 153 (Q): H 7.106 7.106 7.637 -0.531 RESID 154 (V): N 116.706 116.706 119.541 -2.835 RESID 154 (V): HA 2.428 2.428 3.461 -1.033 RESID 154 (V): CA 66.089 66.089 66.659 -0.570 RESID 154 (V): CB 31.463 31.463 31.185 0.278 RESID 154 (V): H 7.033 7.033 7.899 -0.866 RESID 155 (T): N 114.165 114.165 115.639 -1.474 RESID 155 (T): HA 3.317 3.317 3.649 -0.332 RESID 155 (T): CA 67.050 67.050 66.800 0.250 RESID 155 (T): CB 68.307 68.307 68.273 0.034 RESID 155 (T): H 7.860 7.860 8.037 -0.177 RESID 156 (R): N 119.890 119.890 121.179 -1.289 RESID 156 (R): HA 3.769 3.769 3.931 -0.162 RESID 156 (R): CA 58.769 58.769 58.750 0.019 RESID 156 (R): CB 28.693 28.693 29.452 -0.759 RESID 156 (R): H 7.019 7.019 7.758 -0.739 RESID 157 (F): N 118.242 118.242 119.201 -0.959 RESID 157 (F): HA 4.426 4.426 4.324 0.102 RESID 157 (F): CA 56.928 56.928 60.635 -3.707 RESID 157 (F): CB 35.794 35.794 37.793 -1.999 RESID 157 (F): H 8.030 8.030 7.644 0.386 RESID 158 (V): N 118.961 118.961 119.233 -0.272 RESID 158 (V): HA 3.425 3.425 4.414 -0.989 RESID 158 (V): CA 67.288 67.288 67.082 0.206 RESID 158 (V): CB 31.554 31.554 30.774 0.780 RESID 158 (V): H 7.607 7.607 8.042 -0.435 RESID 159 (V): N 119.773 119.773 118.714 1.059 RESID 159 (V): HA 3.358 3.358 3.508 -0.150 RESID 159 (V): CA 67.570 67.570 66.113 1.457 RESID 159 (V): CB 32.355 32.355 31.184 1.171 RESID 159 (V): H 8.039 8.039 7.951 0.088 RESID 160 (D): N 118.382 118.382 121.739 -3.357 RESID 160 (D): HA 4.293 4.293 4.324 -0.031 RESID 160 (D): CA 57.567 57.567 57.505 0.062 RESID 160 (D): CB 41.474 41.474 41.042 0.432 RESID 160 (D): H 8.752 8.752 8.041 0.711 RESID 161 (F): N 119.972 119.972 118.126 1.846 RESID 161 (F): HA 4.175 4.175 3.927 0.248 RESID 161 (F): CA 62.688 62.688 59.676 3.012 RESID 161 (F): CB 39.789 39.789 38.612 1.177 RESID 161 (F): H 8.558 8.558 8.404 0.154 RESID 162 (M): N 116.261 116.261 119.655 -3.394 RESID 162 (M): HA 3.702 3.702 3.175 0.527 RESID 162 (M): CA 59.342 59.342 57.834 1.508 RESID 162 (M): CB 32.081 32.081 32.133 -0.052 RESID 162 (M): H 8.597 8.597 7.374 1.223 RESID 163 (L): N 119.069 119.069 115.172 3.897 RESID 163 (L): HA 3.952 3.952 3.996 -0.044 RESID 163 (L): CA 57.856 57.856 56.824 1.032 RESID 163 (L): CB 42.236 42.236 41.733 0.503 RESID 163 (L): H 8.291 8.291 7.345 0.946 RESID 164 (H): N 113.591 113.591 112.899 0.692 RESID 164 (H): HA 4.430 4.430 4.784 -0.354 RESID 164 (H): CA 57.289 57.289 54.619 2.670 RESID 164 (H): CB 28.766 28.766 29.239 -0.473 RESID 164 (H): H 8.111 8.111 6.993 1.118 RESID 165 (H): N 115.730 115.730 120.612 -4.882 RESID 165 (H): HA 4.602 4.602 4.692 -0.090 RESID 165 (H): CA 54.752 54.752 56.334 -1.582 RESID 165 (H): CB 26.766 26.766 31.016 -4.250 RESID 165 (H): H 7.789 7.789 7.898 -0.109 RESID 166 (C): N 109.533 109.533 115.167 -5.634 RESID 166 (C): HA 4.274 4.274 4.058 0.216 RESID 166 (C): CA 61.452 61.452 60.221 1.231 RESID 166 (C): CB 25.215 25.215 25.753 -0.538 RESID 166 (C): H 7.761 7.761 8.564 -0.803 RESID 167 (I): N 119.980 119.980 121.130 -1.150 RESID 167 (I): HA 3.563 3.563 3.794 -0.231 RESID 167 (I): CA 62.212 62.212 63.091 -0.879 RESID 167 (I): CB 35.969 35.969 36.941 -0.972 RESID 167 (I): H 7.574 7.574 7.646 -0.072 RESID 168 (A): N 121.737 121.737 122.282 -0.545 RESID 168 (A): HA 3.775 3.775 3.885 -0.110 RESID 168 (A): CA 55.082 55.082 55.824 -0.742 RESID 168 (A): CB 16.505 16.505 18.097 -1.592 RESID 168 (A): H 7.935 7.935 7.675 0.260 RESID 169 (R): N 118.369 118.369 118.592 -0.223 RESID 169 (R): HA 3.550 3.550 3.986 -0.436 RESID 169 (R): CA 59.581 59.581 58.587 0.994 RESID 169 (R): CB 29.380 29.380 29.264 0.116 RESID 169 (R): H 7.936 7.936 8.518 -0.582 RESID 170 (W): N 121.173 121.173 121.616 -0.443 RESID 170 (W): HA 3.763 3.763 4.216 -0.453 RESID 170 (W): CA 62.080 62.080 60.803 1.277 RESID 170 (W): CB 29.423 29.423 29.134 0.289 RESID 170 (W): H 7.259 7.259 7.345 -0.086 RESID 171 (I): N 117.994 117.994 118.372 -0.378 RESID 171 (I): HA 2.864 2.864 3.011 -0.147 RESID 171 (I): CA 65.347 65.347 64.683 0.664 RESID 171 (I): CB 37.781 37.781 37.475 0.306 RESID 171 (I): H 8.074 8.074 8.355 -0.281 RESID 172 (A): N 123.588 123.588 120.903 2.685 RESID 172 (A): HA 3.506 3.506 3.882 -0.376 RESID 172 (A): CA 55.685 55.685 54.922 0.763 RESID 172 (A): CB 17.050 17.050 18.333 -1.283 RESID 172 (A): H 8.511 8.511 7.860 0.651 RESID 173 (Q): N 117.382 117.382 115.742 1.640 RESID 173 (Q): HA 3.854 3.854 4.007 -0.153 RESID 173 (Q): CA 57.904 57.904 57.524 0.380 RESID 173 (Q): CB 28.141 28.141 28.382 -0.241 RESID 173 (Q): H 7.898 7.898 7.620 0.278 RESID 174 (R): N 116.800 116.800 115.754 1.046 RESID 174 (R): HA 4.097 4.097 4.031 0.066 RESID 174 (R): CA 55.395 55.395 55.751 -0.356 RESID 174 (R): CB 29.652 29.652 29.972 -0.320 RESID 174 (R): H 6.984 6.984 7.360 -0.376 RESID 175 (G): N 104.194 104.194 106.291 -2.097 RESID 175 (G): CA 44.340 44.340 44.622 -0.282 RESID 175 (G): H 7.418 7.418 7.163 0.255 RESID 176 (G): N 107.629 107.629 107.554 0.075 RESID 176 (G): CA 43.501 43.501 44.927 -1.426 RESID 176 (G): H 8.072 8.072 7.633 0.439 RESID 177 (W): N 117.887 117.887 121.624 -3.737 RESID 177 (W): HA 4.476 4.476 4.757 -0.281 RESID 177 (W): CA 61.083 61.083 59.507 1.576 RESID 177 (W): CB 30.927 30.927 29.496 1.431 RESID 177 (W): H 8.218 8.218 8.834 -0.616 RESID 178 (V): N 112.929 112.929 119.977 -7.048 RESID 178 (V): HA 3.688 3.688 3.785 -0.097 RESID 178 (V): CA 64.680 64.680 64.659 0.021 RESID 178 (V): CB 31.057 31.057 31.086 -0.029 RESID 178 (V): H 8.284 8.284 7.809 0.475 RESID 179 (A): N 125.101 125.101 121.298 3.803 RESID 179 (A): HA 4.009 4.009 4.494 -0.485 RESID 179 (A): CA 54.344 54.344 52.081 2.263 RESID 179 (A): CB 18.555 18.555 18.733 -0.178 RESID 179 (A): H 7.670 7.670 7.759 -0.089 RESID 180 (A): N 119.081 119.081 122.884 -3.803 RESID 180 (A): HA 3.293 3.293 3.600 -0.307 RESID 180 (A): CA 52.783 52.783 54.267 -1.484 RESID 180 (A): CB 18.113 18.113 19.110 -0.997 RESID 180 (A): H 8.058 8.058 7.625 0.433 RESID 181 (L): N 114.169 114.169 112.370 1.799 RESID 181 (L): HA 3.911 3.911 4.329 -0.418 RESID 181 (L): CA 56.128 56.128 55.422 0.706 RESID 181 (L): CB 40.955 40.955 40.393 0.562 RESID 181 (L): H 7.342 7.342 8.048 -0.706 RESID 182 (N): N 115.061 115.061 116.626 -1.565 RESID 182 (N): HA 4.743 4.743 4.726 0.017 RESID 182 (N): CA 52.508 52.508 52.847 -0.339 RESID 182 (N): CB 39.091 39.091 39.706 -0.615 RESID 182 (N): H 7.289 7.289 7.324 -0.035 RESID 183 (L): N 119.889 119.889 119.810 0.079 RESID 183 (L): HA 4.125 4.125 4.389 -0.264 RESID 183 (L): CA 55.201 55.201 54.938 0.263 RESID 183 (L): CB 42.174 42.174 42.312 -0.138 RESID 183 (L): H 7.148 7.148 7.221 -0.073 RESID 184 (G): N 107.883 107.883 108.610 -0.727 RESID 184 (G): CA 45.256 45.256 46.930 -1.674 RESID 184 (G): H 8.486 8.486 8.507 -0.021 RESID 185 (N): N 118.093 118.093 123.453 -5.360 RESID 185 (N): HA 4.755 4.755 4.862 -0.107 RESID 185 (N): CA 52.812 52.812 52.326 0.486 RESID 185 (N): CB 39.297 39.297 39.104 0.193 RESID 185 (N): H 8.074 8.074 8.511 -0.437 N HA C CA CB H RESID 20 (P): ----- -0.094 ----- 0.095 -0.371 ----- RESID 21 (S): 1.889 0.125 ----- -0.528 0.326 0.053 RESID 22 (A): 1.445 0.264 ----- -0.622 0.251 0.029 RESID 23 (S): 0.209 -0.177 ----- -0.317 -0.107 -0.133 RESID 24 (E): 1.466 -0.383 ----- -0.058 0.599 -0.275 RESID 25 (E): -0.310 -0.207 ----- 0.437 0.175 -0.323 RESID 26 (Q): 2.138 -0.289 ----- -0.125 0.185 0.041 RESID 27 (V): -2.475 0.175 ----- -0.193 0.437 -0.339 RESID 28 (A): 0.722 0.080 ----- 0.928 0.196 0.220 RESID 29 (Q): -0.389 -0.085 ----- 0.107 -0.206 0.127 RESID 30 (D): 2.574 0.182 ----- -0.152 1.694 0.674 RESID 31 (T): -1.714 0.025 ----- 0.564 0.059 -0.253 RESID 32 (E): -0.143 -0.368 ----- 1.382 0.116 -0.457 RESID 33 (E): -2.327 -0.063 ----- -0.441 0.181 -0.364 RESID 34 (V): 0.918 -0.519 ----- 1.419 1.277 -0.325 RESID 35 (F): -3.880 0.174 ----- -0.202 0.339 0.517 RESID 36 (R): -2.222 0.171 ----- -0.056 -0.498 0.090 RESID 37 (S): -2.536 -0.048 ----- -0.009 -0.016 -0.151 RESID 38 (Y): -2.155 -0.146 ----- 0.092 0.422 0.954 RESID 39 (V): -1.470 -0.055 ----- 0.216 0.396 0.392 RESID 40 (F): -1.589 -0.140 ----- 0.571 0.106 -0.293 RESID 41 (Y): -1.527 0.008 ----- 3.113 -0.379 0.616 RESID 42 (R): 1.607 -0.238 ----- -1.559 -3.048 0.596 RESID 43 (H): 0.388 -0.057 ----- -0.140 -1.917 0.162 RESID 44 (Q): -1.757 -0.161 ----- -0.396 0.834 -0.058 RESID 45 (Q): 1.372 -0.182 ----- -0.182 -0.433 0.434 RESID 46 (E): -0.949 0.060 ----- -0.270 0.058 -0.062 RESID 47 (Q): 0.759 -0.384 ----- -0.588 0.106 -0.373 RESID 48 (E): 0.799 -0.124 ----- -0.741 -0.952 -0.042 RESID 49 (A): -0.367 -0.047 ----- -0.426 -0.202 0.028 RESID 50 (E): 2.353 -0.403 ----- 1.431 -3.200 -0.263 RESID 51 (G): 3.042 ----- ----- 0.442 ----- -0.569 RESID 52 (V): 1.627 -0.047 ----- -0.657 0.673 0.137 RESID 53 (A): 0.640 0.166 ----- -0.757 1.415 -0.578 RESID 54 (A): 1.707 -0.597 ----- -0.165 -0.964 -0.126 RESID 55 (P): ----- -0.051 ----- 0.488 -0.453 ----- RESID 56 (A): 1.508 -0.096 ----- ----- 1.464 -0.160 RESID 57 (D): 1.588 0.135 ----- -1.860 2.542 -0.422 RESID 58 (P): ----- -0.470 ----- 0.735 -0.505 ----- RESID 59 (E): ----- 0.147 ----- -1.976 -2.206 ----- RESID 60 (M): ----- -0.537 ----- -0.295 -0.823 -1.401 RESID 61 (V): -4.700 0.224 ----- -1.086 1.289 -1.218 RESID 62 (T): 0.036 0.296 ----- -1.101 -0.023 -0.541 RESID 63 (L): 6.156 -0.161 ----- -1.409 0.865 -0.750 RESID 64 (P): ----- -0.043 ----- -0.302 0.816 ----- RESID 65 (L): 0.197 -0.324 ----- 0.778 -0.708 -0.267 RESID 66 (Q): -0.565 -0.484 ----- -0.456 -0.798 0.102 RESID 67 (P): ----- -0.295 ----- 0.528 0.122 ----- RESID 68 (S): -1.372 -0.255 ----- 0.209 0.034 0.205 RESID 69 (S): 1.344 -0.311 ----- 0.711 -1.043 0.088 RESID 70 (T): 1.749 -0.428 ----- 1.699 -0.833 0.116 RESID 71 (M): -0.971 0.202 ----- -0.709 0.724 0.167 RESID 72 (G): 3.763 ----- ----- 0.399 ----- 0.209 RESID 73 (Q): 0.739 -0.362 ----- 0.043 0.081 0.275 RESID 74 (V): 0.410 -0.330 ----- -0.053 0.173 0.665 RESID 75 (G): -1.027 ----- ----- 0.982 ----- -0.092 RESID 76 (R): -0.947 -0.881 ----- -0.408 -0.071 0.216 RESID 77 (Q): -1.008 -0.203 ----- -0.204 -0.502 0.049 RESID 78 (L): -3.608 0.117 ----- -0.676 -0.463 -0.063 RESID 79 (A): 1.357 -0.301 ----- -0.021 -0.557 -0.271 RESID 80 (I): 0.206 -0.147 ----- -1.009 -0.137 0.181 RESID 81 (I): ----- -0.012 ----- -0.243 0.279 -0.283 RESID 82 (G): ----- ----- ----- 0.679 ----- -0.414 RESID 83 (D): -3.716 -0.083 ----- -0.595 0.709 -0.320 RESID 84 (D): -2.577 -0.239 ----- -0.378 0.126 0.158 RESID 85 (I): 1.467 -0.060 ----- -1.044 0.364 -0.359 RESID 86 (N): -0.209 -0.134 ----- 0.004 -0.457 0.200 RESID 87 (R): -1.353 -0.041 ----- -0.251 -0.196 -0.247 RESID 88 (R): -0.085 -0.275 ----- -0.933 -0.709 -0.620 RESID 89 (Y): -2.540 0.370 ----- -1.555 0.935 -1.042 RESID 90 (D): ----- 0.476 ----- 1.384 0.889 0.093 RESID 91 (S): -0.307 -0.210 ----- 0.452 -1.328 0.493 RESID 92 (E): 0.924 -0.205 ----- 0.938 0.565 0.176 RESID 93 (F): ----- 0.127 ----- -0.951 -0.374 -0.280 RESID 94 (Q): 2.194 0.105 ----- 0.946 0.432 0.453 RESID 95 (T): -1.366 -0.187 ----- 0.281 -0.218 -0.012 RESID 96 (M): 2.342 0.337 ----- 2.071 1.176 0.474 RESID 97 (L): -1.896 -0.155 ----- -0.083 0.343 0.281 RESID 98 (Q): 0.555 -0.171 ----- 0.075 -1.131 -0.025 RESID 99 (H): -1.239 0.134 ----- -0.307 -1.118 0.073 RESID 100 (L): 1.536 -0.177 ----- -0.123 -0.145 0.424 RESID 101 (Q): -4.896 -0.201 ----- -0.425 1.032 -0.051 RESID 102 (P): ----- 0.243 ----- -0.672 -0.986 ----- RESID 103 (T): 7.014 -0.153 ----- -0.684 0.832 1.197 RESID 104 (A): -1.542 -0.274 ----- 0.230 0.055 0.359 RESID 105 (E): -1.800 -0.123 ----- -0.198 0.288 -0.530 RESID 106 (N): -3.006 0.539 ----- 0.009 0.386 -0.456 RESID 107 (A): -2.679 -0.242 ----- 1.602 -0.756 0.897 RESID 108 (Y): 1.453 -0.888 ----- 0.721 0.492 0.799 RESID 109 (E): 1.835 -0.027 ----- 0.486 0.307 0.722 RESID 110 (Y): -0.477 0.002 ----- -0.277 -1.739 0.614 RESID 111 (F): -2.129 -0.294 ----- 0.827 0.222 0.449 RESID 112 (T): 0.599 0.219 ----- 0.699 0.400 -0.308 RESID 113 (K): 2.278 -0.220 ----- 1.417 1.073 1.142 RESID 114 (I): 0.807 -0.614 ----- 2.423 1.406 0.186 RESID 115 (A): -1.839 -0.763 ----- -0.579 -1.210 0.165 RESID 116 (T): -1.559 -0.318 ----- 1.077 -0.454 -0.053 RESID 117 (S): 0.236 -0.227 ----- 0.675 -0.510 -0.677 RESID 118 (L): 0.825 -0.398 ----- 0.737 -0.493 0.113 RESID 119 (F): -2.835 -0.039 ----- 0.861 0.856 -1.618 RESID 120 (E): 3.412 -0.130 ----- 0.709 -0.224 0.013 RESID 121 (S): -6.358 0.152 ----- -2.739 -0.620 -0.683 RESID 122 (G): 3.993 ----- ----- -0.329 ----- -0.559 RESID 123 (I): -1.110 -0.481 ----- 1.208 1.531 -0.234 RESID 124 (N): -2.191 -0.505 ----- -0.725 -1.147 -1.094 RESID 125 (W): -3.483 -0.043 ----- 0.454 0.418 -0.220 RESID 126 (G): 2.347 ----- ----- 1.033 ----- 0.804 RESID 127 (R): -2.191 -0.196 ----- 0.656 1.423 1.275 RESID 128 (V): 0.088 -0.339 ----- 1.386 -0.446 -0.178 RESID 129 (V): 2.662 -0.187 ----- 1.291 0.413 0.164 RESID 130 (A): -0.537 -0.090 ----- -0.056 -0.950 0.709 RESID 131 (L): 0.158 -0.542 ----- 0.142 -1.681 0.114 RESID 132 (L): 1.799 -0.372 ----- 0.842 -2.381 0.306 RESID 133 (G): -1.318 ----- ----- 0.556 ----- 0.419 RESID 134 (F): 2.596 -0.352 ----- 2.080 -0.100 0.202 RESID 135 (G): -3.111 ----- ----- 0.551 ----- 0.827 RESID 136 (Y): -1.632 -0.159 ----- 1.403 0.065 0.594 RESID 137 (R): -0.819 -0.300 ----- -0.471 -0.875 0.878 RESID 138 (L): 2.209 -0.314 ----- 0.614 -0.225 0.904 RESID 139 (A): -0.045 -0.482 ----- 0.535 -1.402 0.375 RESID 140 (L): 1.939 -0.074 ----- 0.939 0.285 0.149 RESID 141 (H): 1.504 -0.548 ----- 3.036 0.628 0.153 RESID 142 (V): -0.612 -0.593 ----- 3.393 -2.702 0.930 RESID 143 (Y): 1.848 0.245 ----- 0.695 1.714 -0.643 RESID 144 (Q): 1.953 0.303 ----- 0.368 -0.050 0.402 RESID 145 (H): -3.572 0.055 ----- -1.744 -2.478 -0.502 RESID 146 (G): -0.450 ----- ----- 0.780 ----- -0.047 RESID 147 (L): 2.360 -0.455 ----- 0.832 -3.240 0.108 RESID 148 (T): ----- -0.068 ----- -1.397 0.025 ----- RESID 149 (G): ----- ----- ----- 1.414 ----- 0.527 RESID 150 (F): 0.417 -0.203 ----- 1.960 3.185 0.871 RESID 151 (L): 2.073 -0.132 ----- 0.153 0.606 0.512 RESID 152 (G): 3.996 ----- ----- -0.378 ----- 0.144 RESID 153 (Q): 1.200 0.119 ----- 0.361 -0.548 -0.531 RESID 154 (V): -2.835 -1.033 ----- -0.570 0.278 -0.866 RESID 155 (T): -1.474 -0.332 ----- 0.250 0.034 -0.177 RESID 156 (R): -1.289 -0.162 ----- 0.019 -0.759 -0.739 RESID 157 (F): -0.959 0.102 ----- -3.707 -1.999 0.386 RESID 158 (V): -0.272 -0.989 ----- 0.206 0.780 -0.435 RESID 159 (V): 1.059 -0.150 ----- 1.457 1.171 0.088 RESID 160 (D): -3.357 -0.031 ----- 0.062 0.432 0.711 RESID 161 (F): 1.846 0.248 ----- 3.012 1.177 0.154 RESID 162 (M): -3.394 0.527 ----- 1.508 -0.052 1.223 RESID 163 (L): 3.897 -0.044 ----- 1.032 0.503 0.946 RESID 164 (H): 0.692 -0.354 ----- 2.670 -0.473 1.118 RESID 165 (H): -4.882 -0.090 ----- -1.582 -4.250 -0.109 RESID 166 (C): -5.634 0.216 ----- 1.231 -0.538 -0.803 RESID 167 (I): -1.150 -0.231 ----- -0.879 -0.972 -0.072 RESID 168 (A): -0.545 -0.110 ----- -0.742 -1.592 0.260 RESID 169 (R): -0.223 -0.436 ----- 0.994 0.116 -0.582 RESID 170 (W): -0.443 -0.453 ----- 1.277 0.289 -0.086 RESID 171 (I): -0.378 -0.147 ----- 0.664 0.306 -0.281 RESID 172 (A): 2.685 -0.376 ----- 0.763 -1.283 0.651 RESID 173 (Q): 1.640 -0.153 ----- 0.380 -0.241 0.278 RESID 174 (R): 1.046 0.066 ----- -0.356 -0.320 -0.376 RESID 175 (G): -2.097 ----- ----- -0.282 ----- 0.255 RESID 176 (G): 0.075 ----- ----- -1.426 ----- 0.439 RESID 177 (W): -3.737 -0.281 ----- 1.576 1.431 -0.616 RESID 178 (V): -7.048 -0.097 ----- 0.021 -0.029 0.475 RESID 179 (A): 3.803 -0.485 ----- 2.263 -0.178 -0.089 RESID 180 (A): -3.803 -0.307 ----- -1.484 -0.997 0.433 RESID 181 (L): 1.799 -0.418 ----- 0.706 0.562 -0.706 RESID 182 (N): -1.565 0.017 ----- -0.339 -0.615 -0.035 RESID 183 (L): 0.079 -0.264 ----- 0.263 -0.138 -0.073 RESID 184 (G): -0.727 ----- ----- -1.674 ----- -0.021 RESID 185 (N): -5.360 -0.107 ----- 0.486 0.193 -0.437 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 153 Average Difference: 0.214 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 181 Average Difference: 0.120 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 166 Average Difference: -0.203 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 153 Average Difference: 0.113 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 159 Average Difference: -0.043 +/- 0.520 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.996 -0.162 RESID 19 (L): HA 4.523 4.523 4.810 -0.287 RESID 19 (L): CA 52.690 52.690 53.653 -0.963 RESID 19 (L): CB 41.808 41.808 40.941 0.868 RESID 19 (L): H 8.080 8.080 7.792 0.288 RESID 20 (P): HA 4.353 4.353 4.599 -0.246 RESID 20 (P): CA 62.826 62.826 62.387 0.439 RESID 20 (P): CB 31.969 31.969 32.416 -0.447 RESID 21 (S): N 116.268 116.268 112.378 3.890 RESID 21 (S): HA 4.249 4.249 4.917 -0.668 RESID 21 (S): CA 58.338 58.338 56.483 1.855 RESID 21 (S): CB 63.856 63.856 65.322 -1.466 RESID 21 (S): H 8.246 8.246 8.143 0.103 RESID 22 (A): N 125.246 125.246 124.829 0.417 RESID 22 (A): HA 4.405 4.405 4.448 -0.043 RESID 22 (A): CA 52.086 52.086 51.176 0.910 RESID 22 (A): CB 19.582 19.582 19.608 -0.026 RESID 22 (A): H 8.192 8.192 7.990 0.202 RESID 23 (S): N 114.236 114.236 113.727 0.509 RESID 23 (S): HA 4.469 4.469 4.611 -0.142 RESID 23 (S): CA 57.386 57.386 57.439 -0.053 RESID 23 (S): CB 64.582 64.582 66.123 -1.541 RESID 23 (S): H 8.081 8.081 8.132 -0.051 RESID 24 (E): N 124.005 124.005 124.800 -0.795 RESID 24 (E): HA 3.534 3.534 3.796 -0.262 RESID 24 (E): CA 59.772 59.772 60.006 -0.234 RESID 24 (E): CB 29.798 29.798 28.689 1.109 RESID 24 (E): H 8.702 8.702 9.104 -0.402 RESID 25 (E): N 118.390 118.390 118.084 0.306 RESID 25 (E): HA 3.796 3.796 3.958 -0.162 RESID 25 (E): CA 59.939 59.939 59.029 0.910 RESID 25 (E): CB 29.217 29.217 28.762 0.455 RESID 25 (E): H 8.559 8.559 8.786 -0.227 RESID 26 (Q): N 120.776 120.776 119.566 1.210 RESID 26 (Q): HA 3.916 3.916 4.206 -0.290 RESID 26 (Q): CA 58.343 58.343 58.188 0.155 RESID 26 (Q): CB 28.119 28.119 28.378 -0.259 RESID 26 (Q): H 7.764 7.764 7.478 0.286 RESID 27 (V): N 118.723 118.723 121.684 -2.961 RESID 27 (V): HA 3.933 3.933 3.800 0.133 RESID 27 (V): CA 66.285 66.285 66.655 -0.370 RESID 27 (V): CB 31.596 31.596 31.506 0.090 RESID 27 (V): H 8.062 8.062 8.425 -0.363 RESID 28 (A): N 122.902 122.902 122.502 0.400 RESID 28 (A): HA 4.026 4.026 3.982 0.044 RESID 28 (A): CA 56.178 56.178 55.786 0.392 RESID 28 (A): CB 18.463 18.463 18.215 0.248 RESID 28 (A): H 8.412 8.412 8.176 0.236 RESID 29 (Q): N 117.996 117.996 117.368 0.628 RESID 29 (Q): HA 4.084 4.084 4.084 0.000 RESID 29 (Q): CA 59.063 59.063 58.719 0.344 RESID 29 (Q): CB 28.452 28.452 28.282 0.170 RESID 29 (Q): H 7.900 7.900 7.769 0.131 RESID 30 (D): N 121.907 121.907 120.291 1.616 RESID 30 (D): HA 4.521 4.521 4.404 0.117 RESID 30 (D): CA 57.038 57.038 57.141 -0.103 RESID 30 (D): CB 41.939 41.939 40.331 1.608 RESID 30 (D): H 8.888 8.888 8.276 0.612 RESID 31 (T): N 114.861 114.861 116.385 -1.524 RESID 31 (T): HA 3.493 3.493 3.212 0.281 RESID 31 (T): CA 66.946 66.946 66.604 0.342 RESID 31 (T): CB 68.523 68.523 68.946 -0.423 RESID 31 (T): H 8.069 8.069 8.047 0.022 RESID 32 (E): N 120.848 120.848 120.895 -0.047 RESID 32 (E): HA 3.597 3.597 3.818 -0.221 RESID 32 (E): CA 60.899 60.899 59.702 1.197 RESID 32 (E): CB 28.963 28.963 28.611 0.352 RESID 32 (E): H 7.578 7.578 8.123 -0.545 RESID 33 (E): N 117.741 117.741 119.968 -2.227 RESID 33 (E): HA 3.938 3.938 4.073 -0.135 RESID 33 (E): CA 58.768 58.768 59.139 -0.371 RESID 33 (E): CB 29.708 29.708 29.516 0.192 RESID 33 (E): H 7.446 7.446 7.968 -0.522 RESID 34 (V): N 120.239 120.239 119.776 0.463 RESID 34 (V): HA 3.108 3.108 3.771 -0.663 RESID 34 (V): CA 66.979 66.979 65.146 1.833 RESID 34 (V): CB 31.884 31.884 30.882 1.002 RESID 34 (V): H 7.792 7.792 7.791 0.001 RESID 35 (F): N 117.559 117.559 121.027 -3.468 RESID 35 (F): HA 4.209 4.209 4.089 0.120 RESID 35 (F): CA 61.592 61.592 62.099 -0.507 RESID 35 (F): CB 39.066 39.066 39.151 -0.085 RESID 35 (F): H 8.895 8.895 8.413 0.482 RESID 36 (R): N 116.705 116.705 118.793 -2.088 RESID 36 (R): HA 3.555 3.555 3.810 -0.255 RESID 36 (R): CA 59.906 59.906 59.488 0.418 RESID 36 (R): CB 29.654 29.654 29.843 -0.189 RESID 36 (R): H 8.182 8.182 8.249 -0.067 RESID 37 (S): N 112.628 112.628 115.348 -2.720 RESID 37 (S): HA 4.122 4.122 4.224 -0.102 RESID 37 (S): CA 61.258 61.258 61.535 -0.278 RESID 37 (S): CB 63.089 63.089 63.410 -0.321 RESID 37 (S): H 7.845 7.845 8.218 -0.373 RESID 38 (Y): N 122.458 122.458 125.086 -2.628 RESID 38 (Y): HA 3.927 3.927 4.487 -0.560 RESID 38 (Y): CA 62.006 62.006 61.628 0.378 RESID 38 (Y): CB 38.892 38.892 38.776 0.116 RESID 38 (Y): H 8.793 8.793 8.300 0.493 RESID 39 (V): N 115.951 115.951 117.325 -1.374 RESID 39 (V): HA 3.209 3.209 3.345 -0.136 RESID 39 (V): CA 65.982 65.982 65.035 0.947 RESID 39 (V): CB 30.884 30.884 30.382 0.502 RESID 39 (V): H 8.348 8.348 8.088 0.260 RESID 40 (F): N 119.608 119.608 121.380 -1.772 RESID 40 (F): HA 3.915 3.915 3.972 -0.057 RESID 40 (F): CA 61.651 61.651 61.553 0.098 RESID 40 (F): CB 39.411 39.411 39.395 0.016 RESID 40 (F): H 7.596 7.596 7.935 -0.339 RESID 41 (Y): N 117.686 117.686 119.733 -2.047 RESID 41 (Y): HA 3.818 3.818 3.796 0.022 RESID 41 (Y): CA 63.446 63.446 62.125 1.321 RESID 41 (Y): CB 37.528 37.528 38.260 -0.732 RESID 41 (Y): H 8.578 8.578 8.043 0.535 RESID 42 (R): N 121.382 121.382 119.534 1.848 RESID 42 (R): HA 3.581 3.581 4.136 -0.555 RESID 42 (R): CA 57.999 57.999 59.001 -1.002 RESID 42 (R): CB 26.992 26.992 30.146 -3.154 RESID 42 (R): H 8.784 8.784 7.866 0.918 RESID 43 (H): N 118.684 118.684 118.133 0.551 RESID 43 (H): HA 4.291 4.291 4.243 0.048 RESID 43 (H): CA 60.041 60.041 59.198 0.843 RESID 43 (H): CB 27.938 27.938 29.314 -1.376 RESID 43 (H): H 8.268 8.268 8.077 0.191 RESID 44 (Q): N 117.841 117.841 119.000 -1.159 RESID 44 (Q): HA 3.638 3.638 3.643 -0.005 RESID 44 (Q): CA 58.681 58.681 59.736 -1.055 RESID 44 (Q): CB 28.977 28.977 27.953 1.024 RESID 44 (Q): H 7.722 7.722 7.922 -0.200 RESID 45 (Q): N 117.756 117.756 118.115 -0.359 RESID 45 (Q): HA 3.932 3.932 4.016 -0.084 RESID 45 (Q): CA 57.923 57.923 58.657 -0.734 RESID 45 (Q): CB 28.039 28.039 28.253 -0.214 RESID 45 (Q): H 7.808 7.808 7.654 0.154 RESID 46 (E): N 119.876 119.876 119.745 0.131 RESID 46 (E): HA 3.951 3.951 3.909 0.042 RESID 46 (E): CA 58.956 58.956 59.484 -0.528 RESID 46 (E): CB 29.166 29.166 29.226 -0.060 RESID 46 (E): H 7.781 7.781 7.483 0.298 RESID 47 (Q): N 118.282 118.282 116.225 2.057 RESID 47 (Q): HA 3.800 3.800 4.198 -0.398 RESID 47 (Q): CA 57.892 57.892 58.110 -0.218 RESID 47 (Q): CB 28.662 28.662 28.794 -0.132 RESID 47 (Q): H 7.775 7.775 7.683 0.092 RESID 48 (E): N 118.519 118.519 118.509 0.010 RESID 48 (E): HA 4.009 4.009 4.117 -0.108 RESID 48 (E): CA 57.586 57.586 58.342 -0.756 RESID 48 (E): CB 28.922 28.922 29.351 -0.429 RESID 48 (E): H 7.721 7.721 7.503 0.218 RESID 49 (A): N 121.657 121.657 122.027 -0.370 RESID 49 (A): HA 4.140 4.140 4.120 0.020 RESID 49 (A): CA 53.389 53.389 53.913 -0.524 RESID 49 (A): CB 19.111 19.111 19.361 -0.250 RESID 49 (A): H 7.675 7.675 7.466 0.209 RESID 50 (E): N 116.803 116.803 114.029 2.774 RESID 50 (E): HA 4.182 4.182 4.581 -0.399 RESID 50 (E): CA 56.420 56.420 54.542 1.878 RESID 50 (E): CB 29.798 29.798 31.871 -2.073 RESID 50 (E): H 8.106 8.106 7.918 0.188 RESID 51 (G): N 109.812 109.812 106.431 3.381 RESID 51 (G): CA 45.739 45.739 44.949 0.790 RESID 51 (G): H 8.060 8.060 8.562 -0.502 RESID 52 (V): N 118.668 118.668 115.967 2.701 RESID 52 (V): HA 4.001 4.001 4.361 -0.360 RESID 52 (V): CA 62.175 62.175 61.652 0.523 RESID 52 (V): CB 32.294 32.294 32.450 -0.156 RESID 52 (V): H 7.718 7.718 7.458 0.260 RESID 53 (A): N 125.624 125.624 124.580 1.044 RESID 53 (A): HA 4.220 4.220 3.953 0.267 RESID 53 (A): CA 51.869 51.869 52.461 -0.592 RESID 53 (A): CB 19.065 19.065 17.356 1.709 RESID 53 (A): H 8.073 8.073 8.717 -0.644 RESID 54 (A): N 123.638 123.638 122.025 1.613 RESID 54 (A): HA 4.472 4.472 4.690 -0.218 RESID 54 (A): CA 49.869 49.869 50.327 -0.458 RESID 54 (A): CB 18.488 18.488 19.487 -0.999 RESID 54 (A): H 7.718 7.718 7.730 -0.012 RESID 55 (P): HA 4.292 4.292 4.686 -0.394 RESID 55 (P): CA 62.966 62.966 62.979 -0.013 RESID 55 (P): CB 31.754 31.754 32.562 -0.808 RESID 56 (A): N 124.218 124.218 123.781 0.437 RESID 56 (A): HA 4.220 4.220 4.578 -0.358 RESID 56 (A): CB 19.119 19.119 20.624 -1.505 RESID 56 (A): H 8.259 8.259 8.485 -0.226 RESID 57 (D): N 120.884 120.884 120.067 0.817 RESID 57 (D): HA 4.572 4.572 5.007 -0.435 RESID 57 (D): CA 52.742 52.742 52.604 0.138 RESID 57 (D): CB 41.642 41.642 41.647 -0.005 RESID 57 (D): H 7.829 7.829 8.517 -0.688 RESID 58 (P): HA 4.052 4.052 4.446 -0.394 RESID 58 (P): CA 64.128 64.128 63.873 0.255 RESID 58 (P): CB 31.989 31.989 32.481 -0.492 RESID 59 (E): HA 4.549 4.549 4.392 0.157 RESID 59 (E): CA 54.266 54.266 55.093 -0.827 RESID 59 (E): CB 29.285 29.285 30.978 -1.693 RESID 60 (M): HA 3.846 3.846 4.394 -0.548 RESID 60 (M): CA 57.219 57.219 57.886 -0.667 RESID 60 (M): CB 31.894 31.894 32.727 -0.833 RESID 60 (M): H 7.070 7.070 8.466 -1.396 RESID 61 (V): N 113.014 113.014 119.500 -6.486 RESID 61 (V): HA 4.051 4.051 3.779 0.273 RESID 61 (V): CA 62.799 62.799 65.209 -2.410 RESID 61 (V): CB 31.993 31.993 30.614 1.379 RESID 61 (V): H 6.833 6.833 8.134 -1.301 RESID 62 (T): N 110.188 110.188 112.308 -2.120 RESID 62 (T): HA 4.230 4.230 4.066 0.164 RESID 62 (T): CA 60.947 60.947 64.385 -3.438 RESID 62 (T): CB 69.192 69.192 68.991 0.201 RESID 62 (T): H 7.101 7.101 7.666 -0.565 RESID 63 (L): N 125.158 125.158 122.713 2.445 RESID 63 (L): HA 4.205 4.205 4.884 -0.679 RESID 63 (L): CA 52.688 52.688 51.420 1.268 RESID 63 (L): CB 42.252 42.252 43.640 -1.388 RESID 63 (L): H 7.079 7.079 7.682 -0.603 RESID 64 (P): HA 4.282 4.282 4.435 -0.153 RESID 64 (P): CA 62.613 62.613 62.514 0.099 RESID 64 (P): CB 30.705 30.705 30.128 0.577 RESID 65 (L): N 122.384 122.384 122.964 -0.580 RESID 65 (L): HA 4.234 4.234 4.351 -0.117 RESID 65 (L): CA 54.499 54.499 54.645 -0.146 RESID 65 (L): CB 43.438 43.438 43.576 -0.138 RESID 65 (L): H 7.653 7.653 7.741 -0.088 RESID 66 (Q): N 121.802 121.802 123.049 -1.247 RESID 66 (Q): HA 4.209 4.209 4.734 -0.525 RESID 66 (Q): CA 52.783 52.783 52.900 -0.117 RESID 66 (Q): CB 28.136 28.136 28.596 -0.460 RESID 66 (Q): H 8.634 8.634 8.645 -0.011 RESID 67 (P): HA 4.139 4.139 4.454 -0.315 RESID 67 (P): CA 64.488 64.488 63.776 0.712 RESID 67 (P): CB 32.003 32.003 31.832 0.171 RESID 68 (S): N 111.024 111.024 112.410 -1.386 RESID 68 (S): HA 4.313 4.313 4.524 -0.211 RESID 68 (S): CA 57.991 57.991 58.177 -0.186 RESID 68 (S): CB 63.252 63.252 63.245 0.007 RESID 68 (S): H 8.119 8.119 8.266 -0.147 RESID 69 (S): N 117.598 117.598 117.915 -0.317 RESID 69 (S): HA 4.440 4.440 4.853 -0.413 RESID 69 (S): CA 57.518 57.518 57.457 0.061 RESID 69 (S): CB 64.587 64.587 65.388 -0.801 RESID 69 (S): H 7.723 7.723 7.609 0.114 RESID 70 (T): N 121.887 121.887 118.818 3.069 RESID 70 (T): HA 3.873 3.873 4.131 -0.258 RESID 70 (T): CA 66.723 66.723 65.702 1.021 RESID 70 (T): CB 68.385 68.385 68.823 -0.438 RESID 70 (T): H 8.827 8.827 8.767 0.060 RESID 71 (M): N 117.344 117.344 119.443 -2.099 RESID 71 (M): HA 4.469 4.469 4.139 0.330 RESID 71 (M): CA 56.260 56.260 59.450 -3.189 RESID 71 (M): CB 31.696 31.696 31.733 -0.037 RESID 71 (M): H 8.454 8.454 8.359 0.095 RESID 72 (G): N 108.884 108.884 105.909 2.975 RESID 72 (G): CA 46.884 46.884 47.523 -0.639 RESID 72 (G): H 7.979 7.979 8.113 -0.134 RESID 73 (Q): N 121.522 121.522 121.346 0.176 RESID 73 (Q): HA 3.857 3.857 4.095 -0.238 RESID 73 (Q): CA 58.220 58.220 58.352 -0.132 RESID 73 (Q): CB 28.309 28.309 28.263 0.046 RESID 73 (Q): H 7.859 7.859 7.686 0.173 RESID 74 (V): N 121.291 121.291 121.382 -0.091 RESID 74 (V): HA 3.359 3.359 3.692 -0.333 RESID 74 (V): CA 67.150 67.150 66.325 0.825 RESID 74 (V): CB 31.249 31.249 31.029 0.220 RESID 74 (V): H 8.155 8.155 7.874 0.281 RESID 75 (G): N 105.037 105.037 106.704 -1.667 RESID 75 (G): CA 48.385 48.385 47.351 1.034 RESID 75 (G): H 8.154 8.154 8.618 -0.464 RESID 76 (R): N 119.292 119.292 121.421 -2.129 RESID 76 (R): HA 3.320 3.320 3.144 0.176 RESID 76 (R): CA 59.540 59.540 58.989 0.551 RESID 76 (R): CB 30.130 30.130 29.564 0.566 RESID 76 (R): H 7.512 7.512 7.401 0.111 RESID 77 (Q): N 118.008 118.008 118.852 -0.844 RESID 77 (Q): HA 3.951 3.951 3.956 -0.005 RESID 77 (Q): CA 58.337 58.337 58.921 -0.584 RESID 77 (Q): CB 27.512 27.512 28.262 -0.750 RESID 77 (Q): H 7.852 7.852 7.510 0.342 RESID 78 (L): N 116.018 116.018 119.469 -3.451 RESID 78 (L): HA 4.078 4.078 3.966 0.112 RESID 78 (L): CA 57.391 57.391 58.097 -0.706 RESID 78 (L): CB 40.999 40.999 41.748 -0.749 RESID 78 (L): H 8.412 8.412 8.331 0.081 RESID 79 (A): N 120.914 120.914 120.662 0.252 RESID 79 (A): HA 3.896 3.896 3.970 -0.074 RESID 79 (A): CA 54.789 54.789 54.916 -0.127 RESID 79 (A): CB 17.880 17.880 18.028 -0.148 RESID 79 (A): H 7.789 7.789 7.976 -0.187 RESID 80 (I): N 117.984 117.984 117.510 0.474 RESID 80 (I): HA 3.895 3.895 3.781 0.114 RESID 80 (I): CA 63.576 63.576 64.324 -0.748 RESID 80 (I): CB 38.607 38.607 38.406 0.201 RESID 80 (I): H 7.690 7.690 7.425 0.265 RESID 81 (I): HA 3.984 3.984 3.930 0.054 RESID 81 (I): CA 63.608 63.608 63.959 -0.351 RESID 81 (I): CB 37.587 37.587 37.370 0.217 RESID 81 (I): H 7.910 7.910 8.065 -0.155 RESID 82 (G): CA 45.566 45.566 44.564 1.002 RESID 82 (G): H 7.765 7.765 8.285 -0.520 RESID 83 (D): N 119.914 119.914 122.589 -2.675 RESID 83 (D): HA 4.332 4.332 4.370 -0.038 RESID 83 (D): CA 58.161 58.161 57.849 0.312 RESID 83 (D): CB 41.771 41.771 41.309 0.463 RESID 83 (D): H 7.400 7.400 7.802 -0.402 RESID 84 (D): N 116.566 116.566 119.730 -3.164 RESID 84 (D): HA 4.200 4.200 4.417 -0.217 RESID 84 (D): CA 57.270 57.270 57.396 -0.126 RESID 84 (D): CB 40.593 40.593 40.520 0.073 RESID 84 (D): H 8.523 8.523 8.283 0.240 RESID 85 (I): N 120.454 120.454 119.643 0.811 RESID 85 (I): HA 3.753 3.753 3.857 -0.104 RESID 85 (I): CA 63.782 63.782 64.591 -0.809 RESID 85 (I): CB 37.546 37.546 37.198 0.348 RESID 85 (I): H 7.707 7.707 8.019 -0.312 RESID 86 (N): N 118.583 118.583 118.409 0.174 RESID 86 (N): HA 4.472 4.472 4.490 -0.018 RESID 86 (N): CA 56.087 56.087 56.557 -0.470 RESID 86 (N): CB 37.614 37.614 38.835 -1.221 RESID 86 (N): H 8.440 8.440 8.218 0.222 RESID 87 (R): N 117.819 117.819 117.826 -0.007 RESID 87 (R): HA 4.043 4.043 3.983 0.060 RESID 87 (R): CA 59.035 59.035 58.723 0.312 RESID 87 (R): CB 29.845 29.845 30.072 -0.227 RESID 87 (R): H 8.214 8.214 7.912 0.302 RESID 88 (R): N 117.971 117.971 119.841 -1.870 RESID 88 (R): HA 3.965 3.965 4.037 -0.072 RESID 88 (R): CA 58.161 58.161 59.462 -1.301 RESID 88 (R): CB 30.376 30.376 30.608 -0.232 RESID 88 (R): H 7.438 7.438 8.099 -0.661 RESID 89 (Y): N 114.591 114.591 113.833 0.758 RESID 89 (Y): HA 4.753 4.753 4.674 0.079 RESID 89 (Y): CA 59.481 59.481 57.132 2.349 RESID 89 (Y): CB 39.610 39.610 37.608 2.002 RESID 89 (Y): H 7.635 7.635 8.258 -0.623 RESID 90 (D): HA 4.820 4.820 4.651 0.169 RESID 90 (D): CA 58.200 58.200 56.716 1.484 RESID 90 (D): CB 41.407 41.407 41.010 0.397 RESID 90 (D): H 8.282 8.282 7.660 0.622 RESID 91 (S): N 115.266 115.266 115.881 -0.615 RESID 91 (S): HA 4.170 4.170 4.181 -0.011 RESID 91 (S): CA 61.780 61.780 62.378 -0.598 RESID 91 (S): CB 61.891 61.891 62.538 -0.647 RESID 91 (S): H 8.717 8.717 7.931 0.786 RESID 92 (E): N 122.093 122.093 120.497 1.596 RESID 92 (E): HA 4.056 4.056 4.177 -0.121 RESID 92 (E): CA 58.928 58.928 58.587 0.342 RESID 92 (E): CB 29.796 29.796 29.151 0.645 RESID 92 (E): H 8.025 8.025 8.672 -0.647 RESID 93 (F): HA 4.171 4.171 4.396 -0.225 RESID 93 (F): CA 60.704 60.704 60.278 0.426 RESID 93 (F): CB 38.780 38.780 39.278 -0.498 RESID 93 (F): H 7.801 7.801 7.451 0.350 RESID 94 (Q): N 118.578 118.578 118.509 0.069 RESID 94 (Q): HA 3.847 3.847 4.014 -0.167 RESID 94 (Q): CA 59.981 59.981 59.257 0.724 RESID 94 (Q): CB 28.415 28.415 28.324 0.091 RESID 94 (Q): H 8.609 8.609 8.844 -0.235 RESID 95 (T): N 116.128 116.128 117.323 -1.195 RESID 95 (T): HA 3.811 3.811 3.968 -0.157 RESID 95 (T): CA 66.391 66.391 66.367 0.024 RESID 95 (T): CB 68.361 68.361 68.817 -0.456 RESID 95 (T): H 7.826 7.826 7.885 -0.059 RESID 96 (M): N 120.474 120.474 118.033 2.441 RESID 96 (M): HA 3.933 3.933 3.666 0.267 RESID 96 (M): CA 59.949 59.949 57.977 1.972 RESID 96 (M): CB 33.087 33.087 32.462 0.625 RESID 96 (M): H 7.728 7.728 7.425 0.303 RESID 97 (L): N 118.904 118.904 121.800 -2.896 RESID 97 (L): HA 3.604 3.604 3.900 -0.296 RESID 97 (L): CA 57.771 57.771 57.922 -0.151 RESID 97 (L): CB 40.836 40.836 40.486 0.350 RESID 97 (L): H 8.112 8.112 8.022 0.090 RESID 98 (Q): N 116.798 116.798 115.926 0.872 RESID 98 (Q): HA 4.003 4.003 4.247 -0.244 RESID 98 (Q): CA 58.337 58.337 58.294 0.043 RESID 98 (Q): CB 27.659 27.659 28.703 -1.044 RESID 98 (Q): H 7.754 7.754 8.098 -0.344 RESID 99 (H): N 115.943 115.943 116.740 -0.797 RESID 99 (H): HA 4.442 4.442 4.369 0.073 RESID 99 (H): CA 57.025 57.025 57.260 -0.235 RESID 99 (H): CB 28.848 28.848 29.903 -1.055 RESID 99 (H): H 7.504 7.504 7.810 -0.306 RESID 100 (L): N 121.347 121.347 120.442 0.905 RESID 100 (L): HA 3.803 3.803 4.003 -0.200 RESID 100 (L): CA 56.801 56.801 56.949 -0.148 RESID 100 (L): CB 42.563 42.563 41.791 0.772 RESID 100 (L): H 8.013 8.013 7.475 0.538 RESID 101 (Q): N 110.029 110.029 114.256 -4.227 RESID 101 (Q): HA 4.003 4.003 4.177 -0.174 RESID 101 (Q): CA 55.685 55.685 56.052 -0.367 RESID 101 (Q): CB 27.301 27.301 26.510 0.791 RESID 101 (Q): H 7.763 7.763 7.840 -0.077 RESID 102 (P): HA 4.926 4.926 4.363 0.563 RESID 102 (P): CA 62.372 62.372 62.872 -0.500 RESID 102 (P): CB 31.963 31.963 32.921 -0.958 RESID 103 (T): N 114.119 114.119 106.447 7.672 RESID 103 (T): HA 4.420 4.420 4.558 -0.138 RESID 103 (T): CA 58.716 58.716 60.059 -1.343 RESID 103 (T): CB 72.929 72.929 71.411 1.518 RESID 103 (T): H 9.386 9.386 7.947 1.439 RESID 104 (A): N 120.374 120.374 121.248 -0.874 RESID 104 (A): HA 3.737 3.737 4.647 -0.910 RESID 104 (A): CA 54.782 54.782 54.213 0.569 RESID 104 (A): CB 18.050 18.050 18.429 -0.379 RESID 104 (A): H 8.723 8.723 8.459 0.264 RESID 105 (E): N 113.834 113.834 115.475 -1.641 RESID 105 (E): HA 4.122 4.122 4.295 -0.173 RESID 105 (E): CA 58.707 58.707 58.542 0.165 RESID 105 (E): CB 29.445 29.445 29.398 0.047 RESID 105 (E): H 7.969 7.969 8.482 -0.513 RESID 106 (N): N 114.135 114.135 117.574 -3.439 RESID 106 (N): HA 4.781 4.781 4.373 0.408 RESID 106 (N): CA 52.222 52.222 52.537 -0.315 RESID 106 (N): CB 38.983 38.983 39.031 -0.047 RESID 106 (N): H 7.151 7.151 7.727 -0.576 RESID 107 (A): N 121.280 121.280 122.817 -1.537 RESID 107 (A): HA 3.858 3.858 4.228 -0.370 RESID 107 (A): CA 56.988 56.988 55.577 1.411 RESID 107 (A): CB 18.278 18.278 18.910 -0.632 RESID 107 (A): H 7.940 7.940 7.950 -0.010 RESID 108 (Y): N 117.339 117.339 115.755 1.584 RESID 108 (Y): HA 3.048 3.048 3.874 -0.826 RESID 108 (Y): CA 60.578 60.578 59.749 0.829 RESID 108 (Y): CB 36.804 36.804 36.423 0.381 RESID 108 (Y): H 8.783 8.783 7.654 1.129 RESID 109 (E): N 123.316 123.316 121.183 2.133 RESID 109 (E): HA 3.681 3.681 3.701 -0.020 RESID 109 (E): CA 59.152 59.152 58.474 0.678 RESID 109 (E): CB 28.782 28.782 28.326 0.456 RESID 109 (E): H 8.084 8.084 7.418 0.666 RESID 110 (Y): N 117.254 117.254 117.756 -0.502 RESID 110 (Y): HA 4.339 4.339 4.324 0.015 RESID 110 (Y): CA 58.527 58.527 59.949 -1.422 RESID 110 (Y): CB 36.323 36.323 38.388 -2.065 RESID 110 (Y): H 8.282 8.282 7.677 0.605 RESID 111 (F): N 119.028 119.028 120.863 -1.835 RESID 111 (F): HA 3.889 3.889 4.158 -0.269 RESID 111 (F): CA 62.350 62.350 61.369 0.981 RESID 111 (F): CB 39.369 39.369 39.142 0.227 RESID 111 (F): H 9.197 9.197 8.592 0.605 RESID 112 (T): N 113.669 113.669 112.726 0.943 RESID 112 (T): HA 3.411 3.411 3.072 0.339 RESID 112 (T): CA 67.185 67.185 66.005 1.180 RESID 112 (T): CB 68.294 68.294 67.845 0.449 RESID 112 (T): H 8.315 8.315 8.507 -0.192 RESID 113 (K): N 124.090 124.090 121.685 2.405 RESID 113 (K): HA 3.854 3.854 4.089 -0.235 RESID 113 (K): CA 60.416 60.416 59.009 1.407 RESID 113 (K): CB 33.219 33.219 32.080 1.139 RESID 113 (K): H 8.335 8.335 7.106 1.229 RESID 114 (I): N 120.457 120.457 119.465 0.992 RESID 114 (I): HA 3.145 3.145 3.643 -0.498 RESID 114 (I): CA 65.550 65.550 63.142 2.408 RESID 114 (I): CB 37.402 37.402 36.180 1.222 RESID 114 (I): H 8.042 8.042 7.768 0.274 RESID 115 (A): N 121.066 121.066 122.837 -1.771 RESID 115 (A): HA 3.219 3.219 3.879 -0.660 RESID 115 (A): CA 54.940 54.940 55.299 -0.359 RESID 115 (A): CB 16.345 16.345 17.474 -1.129 RESID 115 (A): H 8.208 8.208 8.088 0.120 RESID 116 (T): N 112.803 112.803 115.655 -2.852 RESID 116 (T): HA 3.808 3.808 4.333 -0.525 RESID 116 (T): CA 67.557 67.557 66.434 1.123 RESID 116 (T): CB 68.431 68.431 68.732 -0.301 RESID 116 (T): H 7.893 7.893 7.734 0.159 RESID 117 (S): N 115.935 115.935 117.004 -1.069 RESID 117 (S): HA 4.070 4.070 4.242 -0.172 RESID 117 (S): CA 61.879 61.879 61.583 0.296 RESID 117 (S): CB 62.907 62.907 63.410 -0.503 RESID 117 (S): H 7.139 7.139 7.952 -0.813 RESID 118 (L): N 123.462 123.462 123.661 -0.199 RESID 118 (L): HA 3.596 3.596 3.902 -0.306 RESID 118 (L): CA 58.014 58.014 57.398 0.616 RESID 118 (L): CB 41.687 41.687 42.284 -0.597 RESID 118 (L): H 7.844 7.844 7.642 0.202 RESID 119 (F): N 110.270 110.270 113.073 -2.803 RESID 119 (F): HA 4.721 4.721 4.571 0.150 RESID 119 (F): CA 58.698 58.698 57.149 1.549 RESID 119 (F): CB 38.838 38.838 37.577 1.261 RESID 119 (F): H 6.878 6.878 8.330 -1.452 RESID 120 (E): N 123.135 123.135 119.608 3.527 RESID 120 (E): HA 4.016 4.016 4.260 -0.244 RESID 120 (E): CA 59.532 59.532 58.294 1.238 RESID 120 (E): CB 29.337 29.337 30.320 -0.983 RESID 120 (E): H 7.551 7.551 7.895 -0.344 RESID 121 (S): N 107.983 107.983 114.427 -6.444 RESID 121 (S): HA 4.522 4.522 4.483 0.039 RESID 121 (S): CA 57.342 57.342 59.100 -1.758 RESID 121 (S): CB 63.353 63.353 64.304 -0.951 RESID 121 (S): H 7.712 7.712 8.326 -0.614 RESID 122 (G): N 110.748 110.748 108.350 2.398 RESID 122 (G): CA 44.419 44.419 44.728 -0.309 RESID 122 (G): H 7.317 7.317 7.989 -0.672 RESID 123 (I): N 117.061 117.061 120.004 -2.943 RESID 123 (I): HA 3.724 3.724 4.241 -0.517 RESID 123 (I): CA 61.383 61.383 60.356 1.027 RESID 123 (I): CB 40.588 40.588 38.662 1.926 RESID 123 (I): H 7.963 7.963 8.245 -0.282 RESID 124 (N): N 117.915 117.915 123.042 -5.127 RESID 124 (N): HA 4.204 4.204 4.935 -0.731 RESID 124 (N): CA 51.886 51.886 51.832 0.054 RESID 124 (N): CB 39.033 39.033 41.253 -2.220 RESID 124 (N): H 6.434 6.434 8.153 -1.719 RESID 125 (W): N 119.673 119.673 123.559 -3.886 RESID 125 (W): HA 4.470 4.470 4.607 -0.137 RESID 125 (W): CA 61.257 61.257 61.253 0.004 RESID 125 (W): CB 30.287 30.287 29.520 0.767 RESID 125 (W): H 8.824 8.824 9.169 -0.345 RESID 126 (G): N 107.516 107.516 106.088 1.428 RESID 126 (G): CA 48.294 48.294 47.288 1.006 RESID 126 (G): H 9.118 9.118 8.836 0.282 RESID 127 (R): N 119.610 119.610 121.859 -2.249 RESID 127 (R): HA 3.742 3.742 4.065 -0.323 RESID 127 (R): CA 59.551 59.551 58.922 0.629 RESID 127 (R): CB 31.163 31.163 29.887 1.276 RESID 127 (R): H 8.616 8.616 7.457 1.159 RESID 128 (V): N 120.289 120.289 120.441 -0.152 RESID 128 (V): HA 3.662 3.662 4.021 -0.359 RESID 128 (V): CA 68.387 68.387 67.033 1.354 RESID 128 (V): CB 31.127 31.127 31.567 -0.440 RESID 128 (V): H 7.762 7.762 8.024 -0.262 RESID 129 (V): N 119.577 119.577 117.320 2.257 RESID 129 (V): HA 3.449 3.449 3.655 -0.206 RESID 129 (V): CA 67.772 67.772 66.415 1.357 RESID 129 (V): CB 30.918 30.918 30.369 0.549 RESID 129 (V): H 8.433 8.433 8.214 0.219 RESID 130 (A): N 123.330 123.330 123.911 -0.581 RESID 130 (A): HA 4.069 4.069 4.177 -0.108 RESID 130 (A): CA 54.978 54.978 55.246 -0.268 RESID 130 (A): CB 17.446 17.446 18.508 -1.062 RESID 130 (A): H 8.766 8.766 8.180 0.586 RESID 131 (L): N 120.040 120.040 120.062 -0.022 RESID 131 (L): HA 3.961 3.961 4.596 -0.635 RESID 131 (L): CA 58.353 58.353 58.455 -0.102 RESID 131 (L): CB 40.750 40.750 42.402 -1.652 RESID 131 (L): H 8.178 8.178 8.079 0.099 RESID 132 (L): N 119.150 119.150 117.625 1.525 RESID 132 (L): HA 3.952 3.952 4.324 -0.372 RESID 132 (L): CA 58.620 58.620 57.860 0.760 RESID 132 (L): CB 38.835 38.835 40.869 -2.034 RESID 132 (L): H 7.927 7.927 7.689 0.238 RESID 133 (G): N 107.066 107.066 108.285 -1.219 RESID 133 (G): CA 48.339 48.339 47.716 0.623 RESID 133 (G): H 8.752 8.752 8.395 0.357 RESID 134 (F): N 123.521 123.521 121.262 2.259 RESID 134 (F): HA 4.601 4.601 4.229 0.372 RESID 134 (F): CA 59.884 59.884 58.292 1.592 RESID 134 (F): CB 38.622 38.622 37.955 0.667 RESID 134 (F): H 8.606 8.606 8.413 0.193 RESID 135 (G): N 106.412 106.412 109.400 -2.988 RESID 135 (G): CA 47.731 47.731 47.123 0.608 RESID 135 (G): H 8.715 8.715 7.828 0.887 RESID 136 (Y): N 121.461 121.461 123.091 -1.630 RESID 136 (Y): HA 4.116 4.116 4.283 -0.167 RESID 136 (Y): CA 61.564 61.564 61.335 0.229 RESID 136 (Y): CB 38.469 38.469 38.593 -0.124 RESID 136 (Y): H 8.809 8.809 7.999 0.810 RESID 137 (R): N 117.518 117.518 118.904 -1.386 RESID 137 (R): HA 3.647 3.647 4.206 -0.559 RESID 137 (R): CA 58.904 58.904 59.419 -0.515 RESID 137 (R): CB 29.189 29.189 29.981 -0.792 RESID 137 (R): H 8.646 8.646 7.779 0.868 RESID 138 (L): N 121.658 121.658 120.477 1.181 RESID 138 (L): HA 3.905 3.905 4.200 -0.295 RESID 138 (L): CA 58.454 58.454 57.802 0.652 RESID 138 (L): CB 41.801 41.801 41.645 0.156 RESID 138 (L): H 9.065 9.065 8.397 0.668 RESID 139 (A): N 120.012 120.012 121.210 -1.198 RESID 139 (A): HA 4.004 4.004 4.354 -0.350 RESID 139 (A): CA 55.174 55.174 55.081 0.093 RESID 139 (A): CB 17.943 17.943 18.284 -0.341 RESID 139 (A): H 8.237 8.237 7.972 0.265 RESID 140 (L): N 119.522 119.522 119.845 -0.323 RESID 140 (L): HA 4.000 4.000 4.179 -0.179 RESID 140 (L): CA 57.805 57.805 57.800 0.006 RESID 140 (L): CB 42.324 42.324 42.174 0.150 RESID 140 (L): H 8.191 8.191 8.118 0.073 RESID 141 (H): N 117.834 117.834 119.319 -1.485 RESID 141 (H): HA 4.183 4.183 4.352 -0.169 RESID 141 (H): CA 60.960 60.960 60.188 0.772 RESID 141 (H): CB 31.708 31.708 30.262 1.446 RESID 141 (H): H 8.253 8.253 8.169 0.084 RESID 142 (V): N 113.700 113.700 118.084 -4.384 RESID 142 (V): HA 3.887 3.887 4.095 -0.208 RESID 142 (V): CA 65.948 65.948 63.389 2.559 RESID 142 (V): CB 30.264 30.264 32.012 -1.748 RESID 142 (V): H 8.455 8.455 7.594 0.861 RESID 143 (Y): N 123.307 123.307 122.465 0.842 RESID 143 (Y): HA 4.320 4.320 3.971 0.349 RESID 143 (Y): CA 61.934 61.934 61.297 0.637 RESID 143 (Y): CB 38.779 38.779 38.587 0.192 RESID 143 (Y): H 7.750 7.750 8.165 -0.415 RESID 144 (Q): N 118.560 118.560 116.012 2.548 RESID 144 (Q): HA 3.686 3.686 3.943 -0.257 RESID 144 (Q): CA 58.055 58.055 58.257 -0.202 RESID 144 (Q): CB 27.859 27.859 28.577 -0.718 RESID 144 (Q): H 8.486 8.486 8.158 0.328 RESID 145 (H): N 114.312 114.312 116.030 -1.718 RESID 145 (H): HA 4.330 4.330 4.431 -0.101 RESID 145 (H): CA 56.178 56.178 56.986 -0.808 RESID 145 (H): CB 27.751 27.751 30.885 -3.134 RESID 145 (H): H 7.350 7.350 7.444 -0.094 RESID 146 (G): N 106.537 106.537 107.669 -1.132 RESID 146 (G): CA 45.715 45.715 44.699 1.016 RESID 146 (G): H 7.471 7.471 7.363 0.108 RESID 147 (L): N 123.302 123.302 123.903 -0.601 RESID 147 (L): HA 4.496 4.496 4.608 -0.112 RESID 147 (L): CA 54.259 54.259 54.042 0.217 RESID 147 (L): CB 41.033 41.033 45.302 -4.269 RESID 147 (L): H 7.933 7.933 7.604 0.329 RESID 148 (T): HA 4.523 4.523 4.428 0.095 RESID 148 (T): CA 61.027 61.027 62.117 -1.089 RESID 148 (T): CB 70.359 70.359 67.827 2.532 RESID 149 (G): CA 47.016 47.016 45.271 1.745 RESID 149 (G): H 8.458 8.458 8.426 0.032 RESID 150 (F): N 123.408 123.408 122.579 0.829 RESID 150 (F): HA 4.555 4.555 4.537 0.018 RESID 150 (F): CA 57.964 57.964 58.262 -0.298 RESID 150 (F): CB 42.911 42.911 40.299 2.612 RESID 150 (F): H 9.331 9.331 8.547 0.784 RESID 151 (L): N 123.032 123.032 120.214 2.818 RESID 151 (L): HA 3.859 3.859 3.823 0.036 RESID 151 (L): CA 58.454 58.454 58.620 -0.166 RESID 151 (L): CB 40.948 40.948 40.364 0.585 RESID 151 (L): H 8.470 8.470 7.891 0.579 RESID 152 (G): N 108.386 108.386 106.015 2.371 RESID 152 (G): CA 46.676 46.676 47.130 -0.454 RESID 152 (G): H 8.577 8.577 8.472 0.105 RESID 153 (Q): N 122.055 122.055 121.010 1.045 RESID 153 (Q): HA 3.532 3.532 3.580 -0.048 RESID 153 (Q): CA 57.844 57.844 58.527 -0.683 RESID 153 (Q): CB 26.442 26.442 28.119 -1.677 RESID 153 (Q): H 7.106 7.106 7.924 -0.818 RESID 154 (V): N 116.706 116.706 119.744 -3.038 RESID 154 (V): HA 2.428 2.428 3.464 -1.036 RESID 154 (V): CA 66.089 66.089 66.141 -0.053 RESID 154 (V): CB 31.463 31.463 30.606 0.857 RESID 154 (V): H 7.033 7.033 8.056 -1.023 RESID 155 (T): N 114.165 114.165 115.995 -1.830 RESID 155 (T): HA 3.317 3.317 3.441 -0.124 RESID 155 (T): CA 67.050 67.050 66.669 0.381 RESID 155 (T): CB 68.307 68.307 68.198 0.109 RESID 155 (T): H 7.860 7.860 7.979 -0.119 RESID 156 (R): N 119.890 119.890 120.561 -0.671 RESID 156 (R): HA 3.769 3.769 3.941 -0.172 RESID 156 (R): CA 58.769 58.769 58.488 0.281 RESID 156 (R): CB 28.693 28.693 29.228 -0.535 RESID 156 (R): H 7.019 7.019 7.850 -0.831 RESID 157 (F): N 118.242 118.242 118.896 -0.654 RESID 157 (F): HA 4.426 4.426 4.346 0.080 RESID 157 (F): CA 56.928 56.928 60.838 -3.910 RESID 157 (F): CB 35.794 35.794 37.962 -2.168 RESID 157 (F): H 8.030 8.030 7.784 0.246 RESID 158 (V): N 118.961 118.961 119.737 -0.776 RESID 158 (V): HA 3.425 3.425 3.955 -0.530 RESID 158 (V): CA 67.288 67.288 67.248 0.041 RESID 158 (V): CB 31.554 31.554 31.350 0.204 RESID 158 (V): H 7.607 7.607 8.250 -0.643 RESID 159 (V): N 119.773 119.773 120.268 -0.495 RESID 159 (V): HA 3.358 3.358 3.587 -0.229 RESID 159 (V): CA 67.570 67.570 66.896 0.674 RESID 159 (V): CB 32.355 32.355 30.968 1.387 RESID 159 (V): H 8.039 8.039 8.078 -0.039 RESID 160 (D): N 118.382 118.382 120.405 -2.023 RESID 160 (D): HA 4.293 4.293 4.457 -0.164 RESID 160 (D): CA 57.567 57.567 57.575 -0.008 RESID 160 (D): CB 41.474 41.474 40.881 0.593 RESID 160 (D): H 8.752 8.752 8.269 0.483 RESID 161 (F): N 119.972 119.972 121.543 -1.571 RESID 161 (F): HA 4.175 4.175 4.243 -0.068 RESID 161 (F): CA 62.688 62.688 61.330 1.358 RESID 161 (F): CB 39.789 39.789 39.328 0.461 RESID 161 (F): H 8.558 8.558 8.497 0.061 RESID 162 (M): N 116.261 116.261 120.206 -3.945 RESID 162 (M): HA 3.702 3.702 3.893 -0.191 RESID 162 (M): CA 59.342 59.342 59.645 -0.303 RESID 162 (M): CB 32.081 32.081 32.858 -0.777 RESID 162 (M): H 8.597 8.597 8.776 -0.179 RESID 163 (L): N 119.069 119.069 114.730 4.339 RESID 163 (L): HA 3.952 3.952 4.027 -0.075 RESID 163 (L): CA 57.856 57.856 55.721 2.135 RESID 163 (L): CB 42.236 42.236 41.855 0.381 RESID 163 (L): H 8.291 8.291 7.602 0.689 RESID 164 (H): N 113.591 113.591 115.834 -2.243 RESID 164 (H): HA 4.430 4.430 4.721 -0.291 RESID 164 (H): CA 57.289 57.289 55.777 1.512 RESID 164 (H): CB 28.766 28.766 30.136 -1.370 RESID 164 (H): H 8.111 8.111 7.564 0.547 RESID 165 (H): N 115.730 115.730 117.806 -2.076 RESID 165 (H): HA 4.602 4.602 4.578 0.024 RESID 165 (H): CA 54.752 54.752 55.764 -1.012 RESID 165 (H): CB 26.766 26.766 29.861 -3.095 RESID 165 (H): H 7.789 7.789 7.519 0.270 RESID 166 (C): N 109.533 109.533 116.606 -7.073 RESID 166 (C): HA 4.274 4.274 3.986 0.288 RESID 166 (C): CA 61.452 61.452 60.324 1.129 RESID 166 (C): CB 25.215 25.215 26.869 -1.654 RESID 166 (C): H 7.761 7.761 8.455 -0.694 RESID 167 (I): N 119.980 119.980 120.068 -0.088 RESID 167 (I): HA 3.563 3.563 3.756 -0.193 RESID 167 (I): CA 62.212 62.212 63.312 -1.100 RESID 167 (I): CB 35.969 35.969 36.360 -0.391 RESID 167 (I): H 7.574 7.574 7.711 -0.137 RESID 168 (A): N 121.737 121.737 122.570 -0.833 RESID 168 (A): HA 3.775 3.775 3.898 -0.123 RESID 168 (A): CA 55.082 55.082 55.662 -0.580 RESID 168 (A): CB 16.505 16.505 18.297 -1.792 RESID 168 (A): H 7.935 7.935 7.607 0.328 RESID 169 (R): N 118.369 118.369 117.763 0.606 RESID 169 (R): HA 3.550 3.550 4.004 -0.454 RESID 169 (R): CA 59.581 59.581 58.858 0.723 RESID 169 (R): CB 29.380 29.380 29.417 -0.037 RESID 169 (R): H 7.936 7.936 8.622 -0.686 RESID 170 (W): N 121.173 121.173 121.480 -0.307 RESID 170 (W): HA 3.763 3.763 4.270 -0.507 RESID 170 (W): CA 62.080 62.080 60.462 1.619 RESID 170 (W): CB 29.423 29.423 29.091 0.332 RESID 170 (W): H 7.259 7.259 7.267 -0.008 RESID 171 (I): N 117.994 117.994 118.660 -0.666 RESID 171 (I): HA 2.864 2.864 2.951 -0.087 RESID 171 (I): CA 65.347 65.347 64.776 0.571 RESID 171 (I): CB 37.781 37.781 37.523 0.258 RESID 171 (I): H 8.074 8.074 8.173 -0.099 RESID 172 (A): N 123.588 123.588 120.860 2.728 RESID 172 (A): HA 3.506 3.506 3.934 -0.428 RESID 172 (A): CA 55.685 55.685 54.968 0.717 RESID 172 (A): CB 17.050 17.050 18.042 -0.992 RESID 172 (A): H 8.511 8.511 8.019 0.492 RESID 173 (Q): N 117.382 117.382 117.792 -0.410 RESID 173 (Q): HA 3.854 3.854 3.967 -0.113 RESID 173 (Q): CA 57.904 57.904 58.053 -0.149 RESID 173 (Q): CB 28.141 28.141 28.644 -0.503 RESID 173 (Q): H 7.898 7.898 7.689 0.209 RESID 174 (R): N 116.800 116.800 115.275 1.525 RESID 174 (R): HA 4.097 4.097 4.056 0.041 RESID 174 (R): CA 55.395 55.395 55.719 -0.324 RESID 174 (R): CB 29.652 29.652 30.094 -0.442 RESID 174 (R): H 6.984 6.984 7.395 -0.411 RESID 175 (G): N 104.194 104.194 106.048 -1.854 RESID 175 (G): CA 44.340 44.340 44.630 -0.290 RESID 175 (G): H 7.418 7.418 7.332 0.086 RESID 176 (G): N 107.629 107.629 107.571 0.058 RESID 176 (G): CA 43.501 43.501 44.849 -1.348 RESID 176 (G): H 8.072 8.072 7.561 0.511 RESID 177 (W): N 117.887 117.887 121.210 -3.323 RESID 177 (W): HA 4.476 4.476 4.784 -0.308 RESID 177 (W): CA 61.083 61.083 59.715 1.368 RESID 177 (W): CB 30.927 30.927 29.530 1.397 RESID 177 (W): H 8.218 8.218 8.828 -0.610 RESID 178 (V): N 112.929 112.929 117.969 -5.040 RESID 178 (V): HA 3.688 3.688 3.981 -0.293 RESID 178 (V): CA 64.680 64.680 64.190 0.490 RESID 178 (V): CB 31.057 31.057 30.584 0.473 RESID 178 (V): H 8.284 8.284 7.908 0.376 RESID 179 (A): N 125.101 125.101 121.886 3.215 RESID 179 (A): HA 4.009 4.009 4.524 -0.515 RESID 179 (A): CA 54.344 54.344 52.385 1.959 RESID 179 (A): CB 18.555 18.555 19.182 -0.627 RESID 179 (A): H 7.670 7.670 7.852 -0.182 RESID 180 (A): N 119.081 119.081 122.428 -3.347 RESID 180 (A): HA 3.293 3.293 3.511 -0.218 RESID 180 (A): CA 52.783 52.783 53.790 -1.007 RESID 180 (A): CB 18.113 18.113 18.337 -0.224 RESID 180 (A): H 8.058 8.058 7.469 0.589 RESID 181 (L): N 114.169 114.169 114.443 -0.274 RESID 181 (L): HA 3.911 3.911 4.085 -0.174 RESID 181 (L): CA 56.128 56.128 56.631 -0.503 RESID 181 (L): CB 40.955 40.955 41.354 -0.399 RESID 181 (L): H 7.342 7.342 7.873 -0.531 RESID 182 (N): N 115.061 115.061 116.059 -0.998 RESID 182 (N): HA 4.743 4.743 4.680 0.063 RESID 182 (N): CA 52.508 52.508 52.927 -0.419 RESID 182 (N): CB 39.091 39.091 39.192 -0.101 RESID 182 (N): H 7.289 7.289 7.486 -0.197 RESID 183 (L): N 119.889 119.889 121.088 -1.199 RESID 183 (L): HA 4.125 4.125 4.331 -0.206 RESID 183 (L): CA 55.201 55.201 54.631 0.570 RESID 183 (L): CB 42.174 42.174 41.992 0.182 RESID 183 (L): H 7.148 7.148 7.523 -0.375 RESID 184 (G): N 107.883 107.883 113.821 -5.938 RESID 184 (G): CA 45.256 45.256 45.318 -0.062 RESID 184 (G): H 8.486 8.486 8.514 -0.028 RESID 185 (N): N 118.093 118.093 121.540 -3.447 RESID 185 (N): HA 4.755 4.755 4.783 -0.028 RESID 185 (N): CA 52.812 52.812 52.575 0.237 RESID 185 (N): CB 39.297 39.297 38.681 0.617 RESID 185 (N): H 8.074 8.074 8.401 -0.327 N HA C CA CB H RESID 20 (P): ----- -0.246 ----- 0.439 -0.447 ----- RESID 21 (S): 3.890 -0.668 ----- 1.855 -1.466 0.103 RESID 22 (A): 0.417 -0.043 ----- 0.910 -0.026 0.202 RESID 23 (S): 0.509 -0.142 ----- -0.053 -1.541 -0.051 RESID 24 (E): -0.795 -0.262 ----- -0.234 1.109 -0.402 RESID 25 (E): 0.306 -0.162 ----- 0.910 0.455 -0.227 RESID 26 (Q): 1.210 -0.290 ----- 0.155 -0.259 0.286 RESID 27 (V): -2.961 0.133 ----- -0.370 0.090 -0.363 RESID 28 (A): 0.400 0.044 ----- 0.392 0.248 0.236 RESID 29 (Q): 0.628 0.000 ----- 0.344 0.170 0.131 RESID 30 (D): 1.616 0.117 ----- -0.103 1.608 0.612 RESID 31 (T): -1.524 0.281 ----- 0.342 -0.423 0.022 RESID 32 (E): -0.047 -0.221 ----- 1.197 0.352 -0.545 RESID 33 (E): -2.227 -0.135 ----- -0.371 0.192 -0.522 RESID 34 (V): 0.463 -0.663 ----- 1.833 1.002 0.001 RESID 35 (F): -3.468 0.120 ----- -0.507 -0.085 0.482 RESID 36 (R): -2.088 -0.255 ----- 0.418 -0.189 -0.067 RESID 37 (S): -2.720 -0.102 ----- -0.278 -0.321 -0.373 RESID 38 (Y): -2.628 -0.560 ----- 0.378 0.116 0.493 RESID 39 (V): -1.374 -0.136 ----- 0.947 0.502 0.260 RESID 40 (F): -1.772 -0.057 ----- 0.098 0.016 -0.339 RESID 41 (Y): -2.047 0.022 ----- 1.321 -0.732 0.535 RESID 42 (R): 1.848 -0.555 ----- -1.002 -3.154 0.918 RESID 43 (H): 0.551 0.048 ----- 0.843 -1.376 0.191 RESID 44 (Q): -1.159 -0.005 ----- -1.055 1.024 -0.200 RESID 45 (Q): -0.359 -0.084 ----- -0.734 -0.214 0.154 RESID 46 (E): 0.131 0.042 ----- -0.528 -0.060 0.298 RESID 47 (Q): 2.057 -0.398 ----- -0.218 -0.132 0.092 RESID 48 (E): 0.010 -0.108 ----- -0.756 -0.429 0.218 RESID 49 (A): -0.370 0.020 ----- -0.524 -0.250 0.209 RESID 50 (E): 2.774 -0.399 ----- 1.878 -2.073 0.188 RESID 51 (G): 3.381 ----- ----- 0.790 ----- -0.502 RESID 52 (V): 2.701 -0.360 ----- 0.523 -0.156 0.260 RESID 53 (A): 1.044 0.267 ----- -0.592 1.709 -0.644 RESID 54 (A): 1.613 -0.218 ----- -0.458 -0.999 -0.012 RESID 55 (P): ----- -0.394 ----- -0.013 -0.808 ----- RESID 56 (A): 0.437 -0.358 ----- ----- -1.505 -0.226 RESID 57 (D): 0.817 -0.435 ----- 0.138 -0.005 -0.688 RESID 58 (P): ----- -0.394 ----- 0.255 -0.492 ----- RESID 59 (E): ----- 0.157 ----- -0.827 -1.693 ----- RESID 60 (M): ----- -0.548 ----- -0.667 -0.833 -1.396 RESID 61 (V): -6.486 0.273 ----- -2.410 1.379 -1.301 RESID 62 (T): -2.120 0.164 ----- -3.438 0.201 -0.565 RESID 63 (L): 2.445 -0.679 ----- 1.268 -1.388 -0.603 RESID 64 (P): ----- -0.153 ----- 0.099 0.577 ----- RESID 65 (L): -0.580 -0.117 ----- -0.146 -0.138 -0.088 RESID 66 (Q): -1.247 -0.525 ----- -0.117 -0.460 -0.011 RESID 67 (P): ----- -0.315 ----- 0.712 0.171 ----- RESID 68 (S): -1.386 -0.211 ----- -0.186 0.007 -0.147 RESID 69 (S): -0.317 -0.413 ----- 0.061 -0.801 0.114 RESID 70 (T): 3.069 -0.258 ----- 1.021 -0.438 0.060 RESID 71 (M): -2.099 0.330 ----- -3.189 -0.037 0.095 RESID 72 (G): 2.975 ----- ----- -0.639 ----- -0.134 RESID 73 (Q): 0.176 -0.238 ----- -0.132 0.046 0.173 RESID 74 (V): -0.091 -0.333 ----- 0.825 0.220 0.281 RESID 75 (G): -1.667 ----- ----- 1.034 ----- -0.464 RESID 76 (R): -2.129 0.176 ----- 0.551 0.566 0.111 RESID 77 (Q): -0.844 -0.005 ----- -0.584 -0.750 0.342 RESID 78 (L): -3.451 0.112 ----- -0.706 -0.749 0.081 RESID 79 (A): 0.252 -0.074 ----- -0.127 -0.148 -0.187 RESID 80 (I): 0.474 0.114 ----- -0.748 0.201 0.265 RESID 81 (I): ----- 0.054 ----- -0.351 0.217 -0.155 RESID 82 (G): ----- ----- ----- 1.002 ----- -0.520 RESID 83 (D): -2.675 -0.038 ----- 0.312 0.463 -0.402 RESID 84 (D): -3.164 -0.217 ----- -0.126 0.073 0.240 RESID 85 (I): 0.811 -0.104 ----- -0.809 0.348 -0.312 RESID 86 (N): 0.174 -0.018 ----- -0.470 -1.221 0.222 RESID 87 (R): -0.007 0.060 ----- 0.312 -0.227 0.302 RESID 88 (R): -1.870 -0.072 ----- -1.301 -0.232 -0.661 RESID 89 (Y): 0.758 0.079 ----- 2.349 2.002 -0.623 RESID 90 (D): ----- 0.169 ----- 1.484 0.397 0.622 RESID 91 (S): -0.615 -0.011 ----- -0.598 -0.647 0.786 RESID 92 (E): 1.596 -0.121 ----- 0.342 0.645 -0.647 RESID 93 (F): ----- -0.225 ----- 0.426 -0.498 0.350 RESID 94 (Q): 0.069 -0.167 ----- 0.724 0.091 -0.235 RESID 95 (T): -1.195 -0.157 ----- 0.024 -0.456 -0.059 RESID 96 (M): 2.441 0.267 ----- 1.972 0.625 0.303 RESID 97 (L): -2.896 -0.296 ----- -0.151 0.350 0.090 RESID 98 (Q): 0.872 -0.244 ----- 0.043 -1.044 -0.344 RESID 99 (H): -0.797 0.073 ----- -0.235 -1.055 -0.306 RESID 100 (L): 0.905 -0.200 ----- -0.148 0.772 0.538 RESID 101 (Q): -4.227 -0.174 ----- -0.367 0.791 -0.077 RESID 102 (P): ----- 0.563 ----- -0.500 -0.958 ----- RESID 103 (T): 7.672 -0.138 ----- -1.343 1.518 1.439 RESID 104 (A): -0.874 -0.910 ----- 0.569 -0.379 0.264 RESID 105 (E): -1.641 -0.173 ----- 0.165 0.047 -0.513 RESID 106 (N): -3.439 0.408 ----- -0.315 -0.047 -0.576 RESID 107 (A): -1.537 -0.370 ----- 1.411 -0.632 -0.010 RESID 108 (Y): 1.584 -0.826 ----- 0.829 0.381 1.129 RESID 109 (E): 2.133 -0.020 ----- 0.678 0.456 0.666 RESID 110 (Y): -0.502 0.015 ----- -1.422 -2.065 0.605 RESID 111 (F): -1.835 -0.269 ----- 0.981 0.227 0.605 RESID 112 (T): 0.943 0.339 ----- 1.180 0.449 -0.192 RESID 113 (K): 2.405 -0.235 ----- 1.407 1.139 1.229 RESID 114 (I): 0.992 -0.498 ----- 2.408 1.222 0.274 RESID 115 (A): -1.771 -0.660 ----- -0.359 -1.129 0.120 RESID 116 (T): -2.852 -0.525 ----- 1.123 -0.301 0.159 RESID 117 (S): -1.069 -0.172 ----- 0.296 -0.503 -0.813 RESID 118 (L): -0.199 -0.306 ----- 0.616 -0.597 0.202 RESID 119 (F): -2.803 0.150 ----- 1.549 1.261 -1.452 RESID 120 (E): 3.527 -0.244 ----- 1.238 -0.983 -0.344 RESID 121 (S): -6.444 0.039 ----- -1.758 -0.951 -0.614 RESID 122 (G): 2.398 ----- ----- -0.309 ----- -0.672 RESID 123 (I): -2.943 -0.517 ----- 1.027 1.926 -0.282 RESID 124 (N): -5.127 -0.731 ----- 0.054 -2.220 -1.719 RESID 125 (W): -3.886 -0.137 ----- 0.004 0.767 -0.345 RESID 126 (G): 1.428 ----- ----- 1.006 ----- 0.282 RESID 127 (R): -2.249 -0.323 ----- 0.629 1.276 1.159 RESID 128 (V): -0.152 -0.359 ----- 1.354 -0.440 -0.262 RESID 129 (V): 2.257 -0.206 ----- 1.357 0.549 0.219 RESID 130 (A): -0.581 -0.108 ----- -0.268 -1.062 0.586 RESID 131 (L): -0.022 -0.635 ----- -0.102 -1.652 0.099 RESID 132 (L): 1.525 -0.372 ----- 0.760 -2.034 0.238 RESID 133 (G): -1.219 ----- ----- 0.623 ----- 0.357 RESID 134 (F): 2.259 0.372 ----- 1.592 0.667 0.193 RESID 135 (G): -2.988 ----- ----- 0.608 ----- 0.887 RESID 136 (Y): -1.630 -0.167 ----- 0.229 -0.124 0.810 RESID 137 (R): -1.386 -0.559 ----- -0.515 -0.792 0.868 RESID 138 (L): 1.181 -0.295 ----- 0.652 0.156 0.668 RESID 139 (A): -1.198 -0.350 ----- 0.093 -0.341 0.265 RESID 140 (L): -0.323 -0.179 ----- 0.006 0.150 0.073 RESID 141 (H): -1.485 -0.169 ----- 0.772 1.446 0.084 RESID 142 (V): -4.384 -0.208 ----- 2.559 -1.748 0.861 RESID 143 (Y): 0.842 0.349 ----- 0.637 0.192 -0.415 RESID 144 (Q): 2.548 -0.257 ----- -0.202 -0.718 0.328 RESID 145 (H): -1.718 -0.101 ----- -0.808 -3.134 -0.094 RESID 146 (G): -1.132 ----- ----- 1.016 ----- 0.108 RESID 147 (L): -0.601 -0.112 ----- 0.217 -4.269 0.329 RESID 148 (T): ----- 0.095 ----- -1.089 2.532 ----- RESID 149 (G): ----- ----- ----- 1.745 ----- 0.032 RESID 150 (F): 0.829 0.018 ----- -0.298 2.612 0.784 RESID 151 (L): 2.818 0.036 ----- -0.166 0.585 0.579 RESID 152 (G): 2.371 ----- ----- -0.454 ----- 0.105 RESID 153 (Q): 1.045 -0.048 ----- -0.683 -1.677 -0.818 RESID 154 (V): -3.038 -1.036 ----- -0.053 0.857 -1.023 RESID 155 (T): -1.830 -0.124 ----- 0.381 0.109 -0.119 RESID 156 (R): -0.671 -0.172 ----- 0.281 -0.535 -0.831 RESID 157 (F): -0.654 0.080 ----- -3.910 -2.168 0.246 RESID 158 (V): -0.776 -0.530 ----- 0.041 0.204 -0.643 RESID 159 (V): -0.495 -0.229 ----- 0.674 1.387 -0.039 RESID 160 (D): -2.023 -0.164 ----- -0.008 0.593 0.483 RESID 161 (F): -1.571 -0.068 ----- 1.358 0.461 0.061 RESID 162 (M): -3.945 -0.191 ----- -0.303 -0.777 -0.179 RESID 163 (L): 4.339 -0.075 ----- 2.135 0.381 0.689 RESID 164 (H): -2.243 -0.291 ----- 1.512 -1.370 0.547 RESID 165 (H): -2.076 0.024 ----- -1.012 -3.095 0.270 RESID 166 (C): -7.073 0.288 ----- 1.129 -1.654 -0.694 RESID 167 (I): -0.088 -0.193 ----- -1.100 -0.391 -0.137 RESID 168 (A): -0.833 -0.123 ----- -0.580 -1.792 0.328 RESID 169 (R): 0.606 -0.454 ----- 0.723 -0.037 -0.686 RESID 170 (W): -0.307 -0.507 ----- 1.619 0.332 -0.008 RESID 171 (I): -0.666 -0.087 ----- 0.571 0.258 -0.099 RESID 172 (A): 2.728 -0.428 ----- 0.717 -0.992 0.492 RESID 173 (Q): -0.410 -0.113 ----- -0.149 -0.503 0.209 RESID 174 (R): 1.525 0.041 ----- -0.324 -0.442 -0.411 RESID 175 (G): -1.854 ----- ----- -0.290 ----- 0.086 RESID 176 (G): 0.058 ----- ----- -1.348 ----- 0.511 RESID 177 (W): -3.323 -0.308 ----- 1.368 1.397 -0.610 RESID 178 (V): -5.040 -0.293 ----- 0.490 0.473 0.376 RESID 179 (A): 3.215 -0.515 ----- 1.959 -0.627 -0.182 RESID 180 (A): -3.347 -0.218 ----- -1.007 -0.224 0.589 RESID 181 (L): -0.274 -0.174 ----- -0.503 -0.399 -0.531 RESID 182 (N): -0.998 0.063 ----- -0.419 -0.101 -0.197 RESID 183 (L): -1.199 -0.206 ----- 0.570 0.182 -0.375 RESID 184 (G): -5.938 ----- ----- -0.062 ----- -0.028 RESID 185 (N): -3.447 -0.028 ----- 0.237 0.617 -0.327 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 153 Average Difference: 0.527 +/- 2.271 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 181 Average Difference: 0.126 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 166 Average Difference: -0.173 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 153 Average Difference: 0.179 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 159 Average Difference: -0.013 +/- 0.514 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.686 0.148 RESID 19 (L): HA 4.523 4.523 4.733 -0.210 RESID 19 (L): CA 52.690 52.690 53.459 -0.769 RESID 19 (L): CB 41.808 41.808 41.299 0.509 RESID 19 (L): H 8.080 8.080 8.110 -0.030 RESID 20 (P): HA 4.353 4.353 4.631 -0.278 RESID 20 (P): CA 62.826 62.826 62.472 0.354 RESID 20 (P): CB 31.969 31.969 32.692 -0.723 RESID 21 (S): N 116.268 116.268 114.285 1.983 RESID 21 (S): HA 4.249 4.249 4.683 -0.434 RESID 21 (S): CA 58.338 58.338 57.720 0.618 RESID 21 (S): CB 63.856 63.856 64.597 -0.741 RESID 21 (S): H 8.246 8.246 8.264 -0.018 RESID 22 (A): N 125.246 125.246 123.855 1.391 RESID 22 (A): HA 4.405 4.405 4.490 -0.085 RESID 22 (A): CA 52.086 52.086 51.954 0.132 RESID 22 (A): CB 19.582 19.582 20.390 -0.807 RESID 22 (A): H 8.192 8.192 8.197 -0.005 RESID 23 (S): N 114.236 114.236 113.826 0.410 RESID 23 (S): HA 4.469 4.469 5.031 -0.562 RESID 23 (S): CA 57.386 57.386 56.267 1.119 RESID 23 (S): CB 64.582 64.582 65.186 -0.604 RESID 23 (S): H 8.081 8.081 8.383 -0.302 RESID 24 (E): N 124.005 124.005 122.943 1.062 RESID 24 (E): HA 3.534 3.534 3.929 -0.395 RESID 24 (E): CA 59.772 59.772 59.820 -0.048 RESID 24 (E): CB 29.798 29.798 29.082 0.716 RESID 24 (E): H 8.702 8.702 9.010 -0.308 RESID 25 (E): N 118.390 118.390 118.723 -0.333 RESID 25 (E): HA 3.796 3.796 4.014 -0.218 RESID 25 (E): CA 59.939 59.939 59.734 0.205 RESID 25 (E): CB 29.217 29.217 29.026 0.190 RESID 25 (E): H 8.559 8.559 8.913 -0.354 RESID 26 (Q): N 120.776 120.776 118.593 2.183 RESID 26 (Q): HA 3.916 3.916 4.235 -0.319 RESID 26 (Q): CA 58.343 58.343 58.454 -0.111 RESID 26 (Q): CB 28.119 28.119 28.014 0.105 RESID 26 (Q): H 7.764 7.764 7.797 -0.033 RESID 27 (V): N 118.723 118.723 121.945 -3.222 RESID 27 (V): HA 3.933 3.933 3.880 0.053 RESID 27 (V): CA 66.285 66.285 65.598 0.687 RESID 27 (V): CB 31.596 31.596 30.899 0.697 RESID 27 (V): H 8.062 8.062 8.214 -0.152 RESID 28 (A): N 122.902 122.902 121.526 1.376 RESID 28 (A): HA 4.026 4.026 4.025 0.001 RESID 28 (A): CA 56.178 56.178 55.628 0.550 RESID 28 (A): CB 18.463 18.463 18.277 0.185 RESID 28 (A): H 8.412 8.412 8.449 -0.037 RESID 29 (Q): N 117.996 117.996 117.267 0.729 RESID 29 (Q): HA 4.084 4.084 4.143 -0.059 RESID 29 (Q): CA 59.063 59.063 58.754 0.309 RESID 29 (Q): CB 28.452 28.452 28.306 0.146 RESID 29 (Q): H 7.900 7.900 7.746 0.154 RESID 30 (D): N 121.907 121.907 120.257 1.650 RESID 30 (D): HA 4.521 4.521 4.732 -0.211 RESID 30 (D): CA 57.038 57.038 56.840 0.198 RESID 30 (D): CB 41.939 41.939 40.351 1.588 RESID 30 (D): H 8.888 8.888 8.386 0.502 RESID 31 (T): N 114.861 114.861 116.601 -1.740 RESID 31 (T): HA 3.493 3.493 3.648 -0.155 RESID 31 (T): CA 66.946 66.946 66.794 0.152 RESID 31 (T): CB 68.523 68.523 68.957 -0.434 RESID 31 (T): H 8.069 8.069 8.073 -0.004 RESID 32 (E): N 120.848 120.848 121.337 -0.489 RESID 32 (E): HA 3.597 3.597 3.825 -0.228 RESID 32 (E): CA 60.899 60.899 59.553 1.347 RESID 32 (E): CB 28.963 28.963 28.756 0.207 RESID 32 (E): H 7.578 7.578 8.119 -0.541 RESID 33 (E): N 117.741 117.741 119.808 -2.067 RESID 33 (E): HA 3.938 3.938 4.008 -0.070 RESID 33 (E): CA 58.768 58.768 58.967 -0.199 RESID 33 (E): CB 29.708 29.708 29.074 0.634 RESID 33 (E): H 7.446 7.446 7.853 -0.407 RESID 34 (V): N 120.239 120.239 120.976 -0.737 RESID 34 (V): HA 3.108 3.108 3.556 -0.448 RESID 34 (V): CA 66.979 66.979 65.939 1.040 RESID 34 (V): CB 31.884 31.884 31.178 0.706 RESID 34 (V): H 7.792 7.792 7.462 0.330 RESID 35 (F): N 117.559 117.559 120.419 -2.860 RESID 35 (F): HA 4.209 4.209 4.101 0.108 RESID 35 (F): CA 61.592 61.592 61.872 -0.280 RESID 35 (F): CB 39.066 39.066 39.122 -0.056 RESID 35 (F): H 8.895 8.895 8.428 0.467 RESID 36 (R): N 116.705 116.705 118.892 -2.187 RESID 36 (R): HA 3.555 3.555 3.639 -0.084 RESID 36 (R): CA 59.906 59.906 59.841 0.065 RESID 36 (R): CB 29.654 29.654 29.769 -0.115 RESID 36 (R): H 8.182 8.182 8.139 0.043 RESID 37 (S): N 112.628 112.628 115.626 -2.998 RESID 37 (S): HA 4.122 4.122 4.008 0.114 RESID 37 (S): CA 61.258 61.258 61.294 -0.036 RESID 37 (S): CB 63.089 63.089 63.111 -0.022 RESID 37 (S): H 7.845 7.845 8.134 -0.289 RESID 38 (Y): N 122.458 122.458 124.217 -1.759 RESID 38 (Y): HA 3.927 3.927 4.208 -0.281 RESID 38 (Y): CA 62.006 62.006 61.925 0.081 RESID 38 (Y): CB 38.892 38.892 38.398 0.494 RESID 38 (Y): H 8.793 8.793 7.916 0.877 RESID 39 (V): N 115.951 115.951 117.051 -1.100 RESID 39 (V): HA 3.209 3.209 3.342 -0.133 RESID 39 (V): CA 65.982 65.982 65.367 0.615 RESID 39 (V): CB 30.884 30.884 30.427 0.457 RESID 39 (V): H 8.348 8.348 8.123 0.225 RESID 40 (F): N 119.608 119.608 121.820 -2.212 RESID 40 (F): HA 3.915 3.915 3.983 -0.068 RESID 40 (F): CA 61.651 61.651 61.455 0.197 RESID 40 (F): CB 39.411 39.411 38.795 0.616 RESID 40 (F): H 7.596 7.596 7.648 -0.052 RESID 41 (Y): N 117.686 117.686 118.586 -0.900 RESID 41 (Y): HA 3.818 3.818 3.867 -0.049 RESID 41 (Y): CA 63.446 63.446 60.576 2.870 RESID 41 (Y): CB 37.528 37.528 37.787 -0.259 RESID 41 (Y): H 8.578 8.578 7.994 0.584 RESID 42 (R): N 121.382 121.382 120.431 0.951 RESID 42 (R): HA 3.581 3.581 3.817 -0.236 RESID 42 (R): CA 57.999 57.999 59.624 -1.625 RESID 42 (R): CB 26.992 26.992 29.964 -2.972 RESID 42 (R): H 8.784 8.784 7.887 0.897 RESID 43 (H): N 118.684 118.684 117.957 0.727 RESID 43 (H): HA 4.291 4.291 4.441 -0.150 RESID 43 (H): CA 60.041 60.041 59.062 0.979 RESID 43 (H): CB 27.938 27.938 30.042 -2.104 RESID 43 (H): H 8.268 8.268 8.089 0.179 RESID 44 (Q): N 117.841 117.841 119.357 -1.516 RESID 44 (Q): HA 3.638 3.638 3.778 -0.140 RESID 44 (Q): CA 58.681 58.681 58.986 -0.305 RESID 44 (Q): CB 28.977 28.977 28.394 0.583 RESID 44 (Q): H 7.722 7.722 7.960 -0.238 RESID 45 (Q): N 117.756 117.756 117.742 0.014 RESID 45 (Q): HA 3.932 3.932 4.045 -0.113 RESID 45 (Q): CA 57.923 57.923 58.355 -0.432 RESID 45 (Q): CB 28.039 28.039 28.059 -0.020 RESID 45 (Q): H 7.808 7.808 8.192 -0.384 RESID 46 (E): N 119.876 119.876 120.215 -0.339 RESID 46 (E): HA 3.951 3.951 3.891 0.060 RESID 46 (E): CA 58.956 58.956 59.454 -0.498 RESID 46 (E): CB 29.166 29.166 29.101 0.065 RESID 46 (E): H 7.781 7.781 7.707 0.074 RESID 47 (Q): N 118.282 118.282 116.319 1.963 RESID 47 (Q): HA 3.800 3.800 4.152 -0.352 RESID 47 (Q): CA 57.892 57.892 57.518 0.374 RESID 47 (Q): CB 28.662 28.662 28.197 0.465 RESID 47 (Q): H 7.775 7.775 7.411 0.364 RESID 48 (E): N 118.519 118.519 118.573 -0.054 RESID 48 (E): HA 4.009 4.009 4.150 -0.141 RESID 48 (E): CA 57.586 57.586 58.378 -0.792 RESID 48 (E): CB 28.922 28.922 29.430 -0.508 RESID 48 (E): H 7.721 7.721 7.966 -0.245 RESID 49 (A): N 121.657 121.657 122.010 -0.353 RESID 49 (A): HA 4.140 4.140 4.200 -0.060 RESID 49 (A): CA 53.389 53.389 53.629 -0.240 RESID 49 (A): CB 19.111 19.111 19.284 -0.173 RESID 49 (A): H 7.675 7.675 7.591 0.084 RESID 50 (E): N 116.803 116.803 114.780 2.023 RESID 50 (E): HA 4.182 4.182 4.529 -0.347 RESID 50 (E): CA 56.420 56.420 54.873 1.547 RESID 50 (E): CB 29.798 29.798 33.609 -3.811 RESID 50 (E): H 8.106 8.106 8.259 -0.153 RESID 51 (G): N 109.812 109.812 107.611 2.201 RESID 51 (G): CA 45.739 45.739 45.298 0.441 RESID 51 (G): H 8.060 8.060 8.487 -0.427 RESID 52 (V): N 118.668 118.668 116.037 2.631 RESID 52 (V): HA 4.001 4.001 4.357 -0.356 RESID 52 (V): CA 62.175 62.175 60.902 1.273 RESID 52 (V): CB 32.294 32.294 33.504 -1.210 RESID 52 (V): H 7.718 7.718 7.381 0.337 RESID 53 (A): N 125.624 125.624 126.029 -0.405 RESID 53 (A): HA 4.220 4.220 4.120 0.100 RESID 53 (A): CA 51.869 51.869 52.294 -0.425 RESID 53 (A): CB 19.065 19.065 17.962 1.103 RESID 53 (A): H 8.073 8.073 8.600 -0.527 RESID 54 (A): N 123.638 123.638 121.852 1.786 RESID 54 (A): HA 4.472 4.472 4.308 0.164 RESID 54 (A): CA 49.869 49.869 50.960 -1.091 RESID 54 (A): CB 18.488 18.488 19.092 -0.604 RESID 54 (A): H 7.718 7.718 8.031 -0.313 RESID 55 (P): HA 4.292 4.292 4.726 -0.433 RESID 55 (P): CA 62.966 62.966 62.651 0.315 RESID 55 (P): CB 31.754 31.754 32.695 -0.941 RESID 56 (A): N 124.218 124.218 122.921 1.297 RESID 56 (A): HA 4.220 4.220 4.495 -0.275 RESID 56 (A): CB 19.119 19.119 19.920 -0.801 RESID 56 (A): H 8.259 8.259 8.583 -0.324 RESID 57 (D): N 120.884 120.884 120.342 0.542 RESID 57 (D): HA 4.572 4.572 5.115 -0.543 RESID 57 (D): CA 52.742 52.742 52.102 0.640 RESID 57 (D): CB 41.642 41.642 41.914 -0.272 RESID 57 (D): H 7.829 7.829 8.473 -0.644 RESID 58 (P): HA 4.052 4.052 4.333 -0.281 RESID 58 (P): CA 64.128 64.128 63.173 0.955 RESID 58 (P): CB 31.989 31.989 32.112 -0.123 RESID 59 (E): HA 4.549 4.549 4.342 0.207 RESID 59 (E): CA 54.266 54.266 56.243 -1.977 RESID 59 (E): CB 29.285 29.285 32.419 -3.134 RESID 60 (M): HA 3.846 3.846 4.191 -0.345 RESID 60 (M): CA 57.219 57.219 58.083 -0.864 RESID 60 (M): CB 31.894 31.894 32.598 -0.704 RESID 60 (M): H 7.070 7.070 8.658 -1.588 RESID 61 (V): N 113.014 113.014 117.796 -4.782 RESID 61 (V): HA 4.051 4.051 3.882 0.169 RESID 61 (V): CA 62.799 62.799 64.164 -1.365 RESID 61 (V): CB 31.993 31.993 31.520 0.473 RESID 61 (V): H 6.833 6.833 7.850 -1.017 RESID 62 (T): N 110.188 110.188 115.547 -5.359 RESID 62 (T): HA 4.230 4.230 4.208 0.022 RESID 62 (T): CA 60.947 60.947 64.325 -3.377 RESID 62 (T): CB 69.192 69.192 69.220 -0.028 RESID 62 (T): H 7.101 7.101 7.665 -0.564 RESID 63 (L): N 125.158 125.158 123.072 2.086 RESID 63 (L): HA 4.205 4.205 4.788 -0.583 RESID 63 (L): CA 52.688 52.688 51.366 1.322 RESID 63 (L): CB 42.252 42.252 43.613 -1.361 RESID 63 (L): H 7.079 7.079 7.717 -0.638 RESID 64 (P): HA 4.282 4.282 4.390 -0.108 RESID 64 (P): CA 62.613 62.613 62.519 0.094 RESID 64 (P): CB 30.705 30.705 31.031 -0.326 RESID 65 (L): N 122.384 122.384 125.188 -2.804 RESID 65 (L): HA 4.234 4.234 4.251 -0.017 RESID 65 (L): CA 54.499 54.499 54.978 -0.479 RESID 65 (L): CB 43.438 43.438 42.905 0.533 RESID 65 (L): H 7.653 7.653 7.670 -0.017 RESID 66 (Q): N 121.802 121.802 122.585 -0.783 RESID 66 (Q): HA 4.209 4.209 4.765 -0.556 RESID 66 (Q): CA 52.783 52.783 53.149 -0.366 RESID 66 (Q): CB 28.136 28.136 28.998 -0.862 RESID 66 (Q): H 8.634 8.634 8.658 -0.024 RESID 67 (P): HA 4.139 4.139 4.475 -0.336 RESID 67 (P): CA 64.488 64.488 64.012 0.476 RESID 67 (P): CB 32.003 32.003 31.875 0.128 RESID 68 (S): N 111.024 111.024 113.669 -2.645 RESID 68 (S): HA 4.313 4.313 4.593 -0.280 RESID 68 (S): CA 57.991 57.991 58.436 -0.445 RESID 68 (S): CB 63.252 63.252 63.194 0.058 RESID 68 (S): H 8.119 8.119 8.416 -0.297 RESID 69 (S): N 117.598 117.598 114.977 2.621 RESID 69 (S): HA 4.440 4.440 4.792 -0.352 RESID 69 (S): CA 57.518 57.518 57.535 -0.017 RESID 69 (S): CB 64.587 64.587 64.953 -0.366 RESID 69 (S): H 7.723 7.723 7.480 0.243 RESID 70 (T): N 121.887 121.887 118.990 2.897 RESID 70 (T): HA 3.873 3.873 3.983 -0.110 RESID 70 (T): CA 66.723 66.723 66.169 0.554 RESID 70 (T): CB 68.385 68.385 69.029 -0.644 RESID 70 (T): H 8.827 8.827 8.722 0.105 RESID 71 (M): N 117.344 117.344 120.518 -3.174 RESID 71 (M): HA 4.469 4.469 4.174 0.295 RESID 71 (M): CA 56.260 56.260 59.690 -3.430 RESID 71 (M): CB 31.696 31.696 31.884 -0.188 RESID 71 (M): H 8.454 8.454 8.296 0.158 RESID 72 (G): N 108.884 108.884 103.454 5.430 RESID 72 (G): CA 46.884 46.884 46.970 -0.086 RESID 72 (G): H 7.979 7.979 8.054 -0.075 RESID 73 (Q): N 121.522 121.522 119.679 1.843 RESID 73 (Q): HA 3.857 3.857 4.377 -0.520 RESID 73 (Q): CA 58.220 58.220 57.681 0.539 RESID 73 (Q): CB 28.309 28.309 28.948 -0.639 RESID 73 (Q): H 7.859 7.859 7.783 0.076 RESID 74 (V): N 121.291 121.291 121.639 -0.348 RESID 74 (V): HA 3.359 3.359 3.678 -0.319 RESID 74 (V): CA 67.150 67.150 66.332 0.818 RESID 74 (V): CB 31.249 31.249 31.412 -0.163 RESID 74 (V): H 8.155 8.155 8.015 0.140 RESID 75 (G): N 105.037 105.037 105.622 -0.585 RESID 75 (G): CA 48.385 48.385 47.535 0.850 RESID 75 (G): H 8.154 8.154 7.944 0.210 RESID 76 (R): N 119.292 119.292 121.497 -2.205 RESID 76 (R): HA 3.320 3.320 3.832 -0.512 RESID 76 (R): CA 59.540 59.540 59.286 0.254 RESID 76 (R): CB 30.130 30.130 29.901 0.229 RESID 76 (R): H 7.512 7.512 7.901 -0.389 RESID 77 (Q): N 118.008 118.008 119.111 -1.103 RESID 77 (Q): HA 3.951 3.951 4.058 -0.107 RESID 77 (Q): CA 58.337 58.337 58.889 -0.552 RESID 77 (Q): CB 27.512 27.512 28.276 -0.764 RESID 77 (Q): H 7.852 7.852 7.701 0.151 RESID 78 (L): N 116.018 116.018 119.671 -3.653 RESID 78 (L): HA 4.078 4.078 4.016 0.062 RESID 78 (L): CA 57.391 57.391 58.100 -0.709 RESID 78 (L): CB 40.999 40.999 41.770 -0.771 RESID 78 (L): H 8.412 8.412 8.504 -0.092 RESID 79 (A): N 120.914 120.914 120.203 0.711 RESID 79 (A): HA 3.896 3.896 4.059 -0.163 RESID 79 (A): CA 54.789 54.789 54.693 0.096 RESID 79 (A): CB 17.880 17.880 18.233 -0.353 RESID 79 (A): H 7.789 7.789 8.076 -0.287 RESID 80 (I): N 117.984 117.984 118.535 -0.551 RESID 80 (I): HA 3.895 3.895 3.853 0.042 RESID 80 (I): CA 63.576 63.576 64.465 -0.889 RESID 80 (I): CB 38.607 38.607 38.579 0.028 RESID 80 (I): H 7.690 7.690 7.492 0.198 RESID 81 (I): HA 3.984 3.984 3.932 0.052 RESID 81 (I): CA 63.608 63.608 64.270 -0.662 RESID 81 (I): CB 37.587 37.587 37.366 0.221 RESID 81 (I): H 7.910 7.910 8.157 -0.247 RESID 82 (G): CA 45.566 45.566 44.694 0.872 RESID 82 (G): H 7.765 7.765 8.293 -0.528 RESID 83 (D): N 119.914 119.914 123.028 -3.114 RESID 83 (D): HA 4.332 4.332 4.412 -0.080 RESID 83 (D): CA 58.161 58.161 58.259 -0.098 RESID 83 (D): CB 41.771 41.771 41.171 0.600 RESID 83 (D): H 7.400 7.400 7.770 -0.370 RESID 84 (D): N 116.566 116.566 119.001 -2.435 RESID 84 (D): HA 4.200 4.200 4.457 -0.257 RESID 84 (D): CA 57.270 57.270 57.451 -0.181 RESID 84 (D): CB 40.593 40.593 40.837 -0.244 RESID 84 (D): H 8.523 8.523 8.096 0.427 RESID 85 (I): N 120.454 120.454 119.476 0.978 RESID 85 (I): HA 3.753 3.753 3.776 -0.023 RESID 85 (I): CA 63.782 63.782 64.977 -1.195 RESID 85 (I): CB 37.546 37.546 37.321 0.225 RESID 85 (I): H 7.707 7.707 8.100 -0.393 RESID 86 (N): N 118.583 118.583 118.743 -0.160 RESID 86 (N): HA 4.472 4.472 4.513 -0.041 RESID 86 (N): CA 56.087 56.087 56.112 -0.025 RESID 86 (N): CB 37.614 37.614 38.094 -0.480 RESID 86 (N): H 8.440 8.440 8.105 0.335 RESID 87 (R): N 117.819 117.819 119.275 -1.456 RESID 87 (R): HA 4.043 4.043 4.088 -0.045 RESID 87 (R): CA 59.035 59.035 58.904 0.131 RESID 87 (R): CB 29.845 29.845 29.672 0.173 RESID 87 (R): H 8.214 8.214 8.122 0.092 RESID 88 (R): N 117.971 117.971 119.761 -1.790 RESID 88 (R): HA 3.965 3.965 3.954 0.011 RESID 88 (R): CA 58.161 58.161 59.301 -1.140 RESID 88 (R): CB 30.376 30.376 30.154 0.222 RESID 88 (R): H 7.438 7.438 7.836 -0.398 RESID 89 (Y): N 114.591 114.591 116.881 -2.290 RESID 89 (Y): HA 4.753 4.753 4.406 0.347 RESID 89 (Y): CA 59.481 59.481 59.584 -0.103 RESID 89 (Y): CB 39.610 39.610 37.438 2.172 RESID 89 (Y): H 7.635 7.635 8.071 -0.436 RESID 90 (D): HA 4.820 4.820 4.714 0.106 RESID 90 (D): CA 58.200 58.200 57.011 1.189 RESID 90 (D): CB 41.407 41.407 40.410 0.997 RESID 90 (D): H 8.282 8.282 8.335 -0.053 RESID 91 (S): N 115.266 115.266 115.869 -0.603 RESID 91 (S): HA 4.170 4.170 4.168 0.002 RESID 91 (S): CA 61.780 61.780 62.177 -0.397 RESID 91 (S): CB 61.891 61.891 63.167 -1.276 RESID 91 (S): H 8.717 8.717 7.676 1.041 RESID 92 (E): N 122.093 122.093 120.087 2.006 RESID 92 (E): HA 4.056 4.056 4.212 -0.156 RESID 92 (E): CA 58.928 58.928 58.609 0.319 RESID 92 (E): CB 29.796 29.796 29.528 0.268 RESID 92 (E): H 8.025 8.025 8.451 -0.426 RESID 93 (F): HA 4.171 4.171 4.044 0.127 RESID 93 (F): CA 60.704 60.704 61.569 -0.865 RESID 93 (F): CB 38.780 38.780 39.102 -0.322 RESID 93 (F): H 7.801 7.801 7.803 -0.002 RESID 94 (Q): N 118.578 118.578 117.053 1.525 RESID 94 (Q): HA 3.847 3.847 4.044 -0.197 RESID 94 (Q): CA 59.981 59.981 58.730 1.251 RESID 94 (Q): CB 28.415 28.415 28.017 0.398 RESID 94 (Q): H 8.609 8.609 8.596 0.013 RESID 95 (T): N 116.128 116.128 117.977 -1.849 RESID 95 (T): HA 3.811 3.811 3.964 -0.153 RESID 95 (T): CA 66.391 66.391 66.106 0.285 RESID 95 (T): CB 68.361 68.361 68.562 -0.201 RESID 95 (T): H 7.826 7.826 7.406 0.420 RESID 96 (M): N 120.474 120.474 117.829 2.645 RESID 96 (M): HA 3.933 3.933 3.940 -0.007 RESID 96 (M): CA 59.949 59.949 58.024 1.925 RESID 96 (M): CB 33.087 33.087 31.959 1.128 RESID 96 (M): H 7.728 7.728 7.633 0.095 RESID 97 (L): N 118.904 118.904 120.639 -1.735 RESID 97 (L): HA 3.604 3.604 3.657 -0.053 RESID 97 (L): CA 57.771 57.771 57.394 0.377 RESID 97 (L): CB 40.836 40.836 41.057 -0.221 RESID 97 (L): H 8.112 8.112 7.773 0.339 RESID 98 (Q): N 116.798 116.798 116.288 0.510 RESID 98 (Q): HA 4.003 4.003 4.098 -0.095 RESID 98 (Q): CA 58.337 58.337 58.101 0.236 RESID 98 (Q): CB 27.659 27.659 28.785 -1.126 RESID 98 (Q): H 7.754 7.754 7.862 -0.108 RESID 99 (H): N 115.943 115.943 116.293 -0.350 RESID 99 (H): HA 4.442 4.442 4.412 0.030 RESID 99 (H): CA 57.025 57.025 56.677 0.348 RESID 99 (H): CB 28.848 28.848 30.131 -1.283 RESID 99 (H): H 7.504 7.504 7.461 0.043 RESID 100 (L): N 121.347 121.347 120.398 0.949 RESID 100 (L): HA 3.803 3.803 3.910 -0.107 RESID 100 (L): CA 56.801 56.801 56.968 -0.167 RESID 100 (L): CB 42.563 42.563 42.490 0.073 RESID 100 (L): H 8.013 8.013 7.450 0.563 RESID 101 (Q): N 110.029 110.029 114.502 -4.473 RESID 101 (Q): HA 4.003 4.003 4.124 -0.121 RESID 101 (Q): CA 55.685 55.685 55.905 -0.220 RESID 101 (Q): CB 27.301 27.301 26.738 0.563 RESID 101 (Q): H 7.763 7.763 7.714 0.049 RESID 102 (P): HA 4.926 4.926 4.410 0.516 RESID 102 (P): CA 62.372 62.372 62.843 -0.471 RESID 102 (P): CB 31.963 31.963 32.662 -0.699 RESID 103 (T): N 114.119 114.119 109.523 4.596 RESID 103 (T): HA 4.420 4.420 4.583 -0.163 RESID 103 (T): CA 58.716 58.716 59.586 -0.870 RESID 103 (T): CB 72.929 72.929 72.053 0.876 RESID 103 (T): H 9.386 9.386 8.810 0.576 RESID 104 (A): N 120.374 120.374 121.482 -1.108 RESID 104 (A): HA 3.737 3.737 4.073 -0.336 RESID 104 (A): CA 54.782 54.782 53.851 0.931 RESID 104 (A): CB 18.050 18.050 17.964 0.086 RESID 104 (A): H 8.723 8.723 8.341 0.382 RESID 105 (E): N 113.834 113.834 115.693 -1.859 RESID 105 (E): HA 4.122 4.122 4.307 -0.185 RESID 105 (E): CA 58.707 58.707 58.724 -0.017 RESID 105 (E): CB 29.445 29.445 29.670 -0.225 RESID 105 (E): H 7.969 7.969 8.462 -0.493 RESID 106 (N): N 114.135 114.135 115.468 -1.333 RESID 106 (N): HA 4.781 4.781 4.287 0.494 RESID 106 (N): CA 52.222 52.222 51.561 0.661 RESID 106 (N): CB 38.983 38.983 37.451 1.532 RESID 106 (N): H 7.151 7.151 7.773 -0.622 RESID 107 (A): N 121.280 121.280 124.187 -2.907 RESID 107 (A): HA 3.858 3.858 4.081 -0.223 RESID 107 (A): CA 56.988 56.988 55.749 1.239 RESID 107 (A): CB 18.278 18.278 18.790 -0.511 RESID 107 (A): H 7.940 7.940 7.424 0.516 RESID 108 (Y): N 117.339 117.339 115.657 1.682 RESID 108 (Y): HA 3.048 3.048 3.889 -0.841 RESID 108 (Y): CA 60.578 60.578 60.047 0.531 RESID 108 (Y): CB 36.804 36.804 36.436 0.368 RESID 108 (Y): H 8.783 8.783 7.681 1.102 RESID 109 (E): N 123.316 123.316 121.033 2.283 RESID 109 (E): HA 3.681 3.681 3.754 -0.073 RESID 109 (E): CA 59.152 59.152 58.775 0.377 RESID 109 (E): CB 28.782 28.782 28.542 0.240 RESID 109 (E): H 8.084 8.084 7.319 0.765 RESID 110 (Y): N 117.254 117.254 118.452 -1.198 RESID 110 (Y): HA 4.339 4.339 4.223 0.116 RESID 110 (Y): CA 58.527 58.527 60.806 -2.279 RESID 110 (Y): CB 36.323 36.323 38.319 -1.996 RESID 110 (Y): H 8.282 8.282 7.667 0.615 RESID 111 (F): N 119.028 119.028 120.206 -1.178 RESID 111 (F): HA 3.889 3.889 4.219 -0.330 RESID 111 (F): CA 62.350 62.350 61.169 1.181 RESID 111 (F): CB 39.369 39.369 39.088 0.281 RESID 111 (F): H 9.197 9.197 8.631 0.566 RESID 112 (T): N 113.669 113.669 111.886 1.783 RESID 112 (T): HA 3.411 3.411 3.137 0.274 RESID 112 (T): CA 67.185 67.185 66.370 0.815 RESID 112 (T): CB 68.294 68.294 68.320 -0.026 RESID 112 (T): H 8.315 8.315 8.663 -0.348 RESID 113 (K): N 124.090 124.090 122.256 1.834 RESID 113 (K): HA 3.854 3.854 4.096 -0.242 RESID 113 (K): CA 60.416 60.416 58.778 1.638 RESID 113 (K): CB 33.219 33.219 32.072 1.147 RESID 113 (K): H 8.335 8.335 7.339 0.996 RESID 114 (I): N 120.457 120.457 119.561 0.896 RESID 114 (I): HA 3.145 3.145 3.658 -0.513 RESID 114 (I): CA 65.550 65.550 63.260 2.290 RESID 114 (I): CB 37.402 37.402 36.217 1.185 RESID 114 (I): H 8.042 8.042 7.795 0.247 RESID 115 (A): N 121.066 121.066 121.673 -0.607 RESID 115 (A): HA 3.219 3.219 3.938 -0.719 RESID 115 (A): CA 54.940 54.940 55.394 -0.454 RESID 115 (A): CB 16.345 16.345 17.354 -1.009 RESID 115 (A): H 8.208 8.208 8.103 0.105 RESID 116 (T): N 112.803 112.803 115.697 -2.894 RESID 116 (T): HA 3.808 3.808 4.323 -0.515 RESID 116 (T): CA 67.557 67.557 65.710 1.847 RESID 116 (T): CB 68.431 68.431 68.950 -0.519 RESID 116 (T): H 7.893 7.893 7.826 0.067 RESID 117 (S): N 115.935 115.935 116.176 -0.241 RESID 117 (S): HA 4.070 4.070 4.335 -0.265 RESID 117 (S): CA 61.879 61.879 61.761 0.118 RESID 117 (S): CB 62.907 62.907 63.326 -0.419 RESID 117 (S): H 7.139 7.139 7.945 -0.806 RESID 118 (L): N 123.462 123.462 124.473 -1.011 RESID 118 (L): HA 3.596 3.596 3.900 -0.304 RESID 118 (L): CA 58.014 58.014 57.403 0.611 RESID 118 (L): CB 41.687 41.687 41.816 -0.128 RESID 118 (L): H 7.844 7.844 7.762 0.082 RESID 119 (F): N 110.270 110.270 113.411 -3.141 RESID 119 (F): HA 4.721 4.721 4.836 -0.115 RESID 119 (F): CA 58.698 58.698 57.608 1.090 RESID 119 (F): CB 38.838 38.838 38.294 0.544 RESID 119 (F): H 6.878 6.878 8.381 -1.503 RESID 120 (E): N 123.135 123.135 119.277 3.858 RESID 120 (E): HA 4.016 4.016 4.263 -0.247 RESID 120 (E): CA 59.532 59.532 58.141 1.391 RESID 120 (E): CB 29.337 29.337 30.145 -0.808 RESID 120 (E): H 7.551 7.551 7.705 -0.154 RESID 121 (S): N 107.983 107.983 113.807 -5.824 RESID 121 (S): HA 4.522 4.522 4.548 -0.026 RESID 121 (S): CA 57.342 57.342 58.855 -1.513 RESID 121 (S): CB 63.353 63.353 64.640 -1.287 RESID 121 (S): H 7.712 7.712 8.013 -0.301 RESID 122 (G): N 110.748 110.748 108.247 2.501 RESID 122 (G): CA 44.419 44.419 45.070 -0.651 RESID 122 (G): H 7.317 7.317 7.890 -0.573 RESID 123 (I): N 117.061 117.061 119.157 -2.096 RESID 123 (I): HA 3.724 3.724 4.326 -0.602 RESID 123 (I): CA 61.383 61.383 60.381 1.002 RESID 123 (I): CB 40.588 40.588 39.248 1.340 RESID 123 (I): H 7.963 7.963 8.348 -0.385 RESID 124 (N): N 117.915 117.915 122.838 -4.923 RESID 124 (N): HA 4.204 4.204 4.938 -0.734 RESID 124 (N): CA 51.886 51.886 52.382 -0.496 RESID 124 (N): CB 39.033 39.033 41.253 -2.220 RESID 124 (N): H 6.434 6.434 7.985 -1.551 RESID 125 (W): N 119.673 119.673 123.236 -3.563 RESID 125 (W): HA 4.470 4.470 4.528 -0.058 RESID 125 (W): CA 61.257 61.257 61.028 0.229 RESID 125 (W): CB 30.287 30.287 29.544 0.743 RESID 125 (W): H 8.824 8.824 9.103 -0.279 RESID 126 (G): N 107.516 107.516 105.957 1.559 RESID 126 (G): CA 48.294 48.294 47.355 0.939 RESID 126 (G): H 9.118 9.118 8.816 0.302 RESID 127 (R): N 119.610 119.610 121.553 -1.943 RESID 127 (R): HA 3.742 3.742 3.881 -0.139 RESID 127 (R): CA 59.551 59.551 59.290 0.261 RESID 127 (R): CB 31.163 31.163 29.770 1.393 RESID 127 (R): H 8.616 8.616 7.363 1.253 RESID 128 (V): N 120.289 120.289 119.120 1.169 RESID 128 (V): HA 3.662 3.662 3.961 -0.299 RESID 128 (V): CA 68.387 68.387 66.648 1.739 RESID 128 (V): CB 31.127 31.127 31.318 -0.191 RESID 128 (V): H 7.762 7.762 8.124 -0.362 RESID 129 (V): N 119.577 119.577 119.721 -0.144 RESID 129 (V): HA 3.449 3.449 3.649 -0.200 RESID 129 (V): CA 67.772 67.772 66.752 1.020 RESID 129 (V): CB 30.918 30.918 31.508 -0.590 RESID 129 (V): H 8.433 8.433 7.689 0.744 RESID 130 (A): N 123.330 123.330 123.329 0.001 RESID 130 (A): HA 4.069 4.069 4.377 -0.308 RESID 130 (A): CA 54.978 54.978 55.108 -0.130 RESID 130 (A): CB 17.446 17.446 18.486 -1.040 RESID 130 (A): H 8.766 8.766 8.042 0.724 RESID 131 (L): N 120.040 120.040 119.639 0.401 RESID 131 (L): HA 3.961 3.961 4.580 -0.619 RESID 131 (L): CA 58.353 58.353 58.736 -0.383 RESID 131 (L): CB 40.750 40.750 42.242 -1.492 RESID 131 (L): H 8.178 8.178 8.531 -0.353 RESID 132 (L): N 119.150 119.150 117.399 1.751 RESID 132 (L): HA 3.952 3.952 4.330 -0.378 RESID 132 (L): CA 58.620 58.620 57.605 1.015 RESID 132 (L): CB 38.835 38.835 40.770 -1.935 RESID 132 (L): H 7.927 7.927 7.509 0.418 RESID 133 (G): N 107.066 107.066 108.390 -1.324 RESID 133 (G): CA 48.339 48.339 47.742 0.597 RESID 133 (G): H 8.752 8.752 8.489 0.263 RESID 134 (F): N 123.521 123.521 121.312 2.209 RESID 134 (F): HA 4.601 4.601 4.672 -0.071 RESID 134 (F): CA 59.884 59.884 58.337 1.547 RESID 134 (F): CB 38.622 38.622 38.593 0.029 RESID 134 (F): H 8.606 8.606 8.578 0.028 RESID 135 (G): N 106.412 106.412 109.491 -3.079 RESID 135 (G): CA 47.731 47.731 47.099 0.631 RESID 135 (G): H 8.715 8.715 7.843 0.872 RESID 136 (Y): N 121.461 121.461 123.072 -1.611 RESID 136 (Y): HA 4.116 4.116 4.305 -0.189 RESID 136 (Y): CA 61.564 61.564 59.838 1.726 RESID 136 (Y): CB 38.469 38.469 38.405 0.064 RESID 136 (Y): H 8.809 8.809 8.082 0.727 RESID 137 (R): N 117.518 117.518 119.567 -2.049 RESID 137 (R): HA 3.647 3.647 3.862 -0.215 RESID 137 (R): CA 58.904 58.904 58.350 0.554 RESID 137 (R): CB 29.189 29.189 30.035 -0.846 RESID 137 (R): H 8.646 8.646 7.603 1.043 RESID 138 (L): N 121.658 121.658 119.748 1.910 RESID 138 (L): HA 3.905 3.905 4.143 -0.238 RESID 138 (L): CA 58.454 58.454 58.397 0.057 RESID 138 (L): CB 41.801 41.801 42.154 -0.353 RESID 138 (L): H 9.065 9.065 8.612 0.453 RESID 139 (A): N 120.012 120.012 119.697 0.315 RESID 139 (A): HA 4.004 4.004 4.271 -0.267 RESID 139 (A): CA 55.174 55.174 54.713 0.461 RESID 139 (A): CB 17.943 17.943 19.002 -1.059 RESID 139 (A): H 8.237 8.237 7.904 0.333 RESID 140 (L): N 119.522 119.522 120.364 -0.842 RESID 140 (L): HA 4.000 4.000 4.074 -0.074 RESID 140 (L): CA 57.805 57.805 57.486 0.319 RESID 140 (L): CB 42.324 42.324 41.824 0.500 RESID 140 (L): H 8.191 8.191 7.943 0.248 RESID 141 (H): N 117.834 117.834 117.410 0.424 RESID 141 (H): HA 4.183 4.183 4.348 -0.165 RESID 141 (H): CA 60.960 60.960 60.078 0.882 RESID 141 (H): CB 31.708 31.708 30.427 1.281 RESID 141 (H): H 8.253 8.253 8.304 -0.051 RESID 142 (V): N 113.700 113.700 113.351 0.349 RESID 142 (V): HA 3.887 3.887 4.284 -0.397 RESID 142 (V): CA 65.948 65.948 63.002 2.946 RESID 142 (V): CB 30.264 30.264 32.346 -2.082 RESID 142 (V): H 8.455 8.455 7.289 1.166 RESID 143 (Y): N 123.307 123.307 121.986 1.321 RESID 143 (Y): HA 4.320 4.320 4.616 -0.296 RESID 143 (Y): CA 61.934 61.934 61.219 0.715 RESID 143 (Y): CB 38.779 38.779 39.061 -0.282 RESID 143 (Y): H 7.750 7.750 8.223 -0.473 RESID 144 (Q): N 118.560 118.560 117.157 1.403 RESID 144 (Q): HA 3.686 3.686 3.798 -0.112 RESID 144 (Q): CA 58.055 58.055 57.987 0.068 RESID 144 (Q): CB 27.859 27.859 28.191 -0.332 RESID 144 (Q): H 8.486 8.486 7.985 0.501 RESID 145 (H): N 114.312 114.312 116.213 -1.901 RESID 145 (H): HA 4.330 4.330 4.269 0.061 RESID 145 (H): CA 56.178 56.178 58.356 -2.179 RESID 145 (H): CB 27.751 27.751 30.307 -2.556 RESID 145 (H): H 7.350 7.350 7.847 -0.497 RESID 146 (G): N 106.537 106.537 105.303 1.234 RESID 146 (G): CA 45.715 45.715 45.093 0.623 RESID 146 (G): H 7.471 7.471 7.553 -0.082 RESID 147 (L): N 123.302 123.302 126.106 -2.804 RESID 147 (L): HA 4.496 4.496 4.272 0.224 RESID 147 (L): CA 54.259 54.259 54.934 -0.675 RESID 147 (L): CB 41.033 41.033 41.767 -0.734 RESID 147 (L): H 7.933 7.933 7.814 0.119 RESID 148 (T): HA 4.523 4.523 4.191 0.332 RESID 148 (T): CA 61.027 61.027 61.474 -0.447 RESID 148 (T): CB 70.359 70.359 69.540 0.819 RESID 149 (G): CA 47.016 47.016 45.738 1.278 RESID 149 (G): H 8.458 8.458 8.919 -0.461 RESID 150 (F): N 123.408 123.408 119.566 3.842 RESID 150 (F): HA 4.555 4.555 4.737 -0.182 RESID 150 (F): CA 57.964 57.964 57.244 0.720 RESID 150 (F): CB 42.911 42.911 39.997 2.914 RESID 150 (F): H 9.331 9.331 8.241 1.090 RESID 151 (L): N 123.032 123.032 120.674 2.358 RESID 151 (L): HA 3.859 3.859 3.957 -0.098 RESID 151 (L): CA 58.454 58.454 58.402 0.052 RESID 151 (L): CB 40.948 40.948 39.725 1.223 RESID 151 (L): H 8.470 8.470 8.000 0.470 RESID 152 (G): N 108.386 108.386 104.681 3.705 RESID 152 (G): CA 46.676 46.676 47.334 -0.658 RESID 152 (G): H 8.577 8.577 8.544 0.033 RESID 153 (Q): N 122.055 122.055 120.898 1.157 RESID 153 (Q): HA 3.532 3.532 3.397 0.135 RESID 153 (Q): CA 57.844 57.844 57.474 0.370 RESID 153 (Q): CB 26.442 26.442 26.975 -0.533 RESID 153 (Q): H 7.106 7.106 7.023 0.083 RESID 154 (V): N 116.706 116.706 119.041 -2.335 RESID 154 (V): HA 2.428 2.428 3.425 -0.998 RESID 154 (V): CA 66.089 66.089 66.341 -0.252 RESID 154 (V): CB 31.463 31.463 30.948 0.515 RESID 154 (V): H 7.033 7.033 7.838 -0.805 RESID 155 (T): N 114.165 114.165 115.611 -1.446 RESID 155 (T): HA 3.317 3.317 3.429 -0.112 RESID 155 (T): CA 67.050 67.050 66.864 0.186 RESID 155 (T): CB 68.307 68.307 68.101 0.206 RESID 155 (T): H 7.860 7.860 8.054 -0.194 RESID 156 (R): N 119.890 119.890 120.581 -0.691 RESID 156 (R): HA 3.769 3.769 3.859 -0.090 RESID 156 (R): CA 58.769 58.769 58.740 0.029 RESID 156 (R): CB 28.693 28.693 29.312 -0.619 RESID 156 (R): H 7.019 7.019 7.672 -0.653 RESID 157 (F): N 118.242 118.242 118.798 -0.556 RESID 157 (F): HA 4.426 4.426 4.297 0.129 RESID 157 (F): CA 56.928 56.928 60.097 -3.169 RESID 157 (F): CB 35.794 35.794 37.755 -1.960 RESID 157 (F): H 8.030 8.030 7.644 0.386 RESID 158 (V): N 118.961 118.961 119.063 -0.102 RESID 158 (V): HA 3.425 3.425 3.781 -0.356 RESID 158 (V): CA 67.288 67.288 67.025 0.263 RESID 158 (V): CB 31.554 31.554 31.242 0.312 RESID 158 (V): H 7.607 7.607 8.104 -0.497 RESID 159 (V): N 119.773 119.773 118.601 1.172 RESID 159 (V): HA 3.358 3.358 3.610 -0.252 RESID 159 (V): CA 67.570 67.570 66.506 1.064 RESID 159 (V): CB 32.355 32.355 30.452 1.903 RESID 159 (V): H 8.039 8.039 8.037 0.002 RESID 160 (D): N 118.382 118.382 121.164 -2.782 RESID 160 (D): HA 4.293 4.293 4.359 -0.066 RESID 160 (D): CA 57.567 57.567 57.675 -0.108 RESID 160 (D): CB 41.474 41.474 40.945 0.529 RESID 160 (D): H 8.752 8.752 7.984 0.768 RESID 161 (F): N 119.972 119.972 121.068 -1.096 RESID 161 (F): HA 4.175 4.175 4.042 0.133 RESID 161 (F): CA 62.688 62.688 61.144 1.544 RESID 161 (F): CB 39.789 39.789 38.959 0.830 RESID 161 (F): H 8.558 8.558 8.545 0.013 RESID 162 (M): N 116.261 116.261 119.944 -3.683 RESID 162 (M): HA 3.702 3.702 3.759 -0.057 RESID 162 (M): CA 59.342 59.342 59.614 -0.272 RESID 162 (M): CB 32.081 32.081 32.788 -0.707 RESID 162 (M): H 8.597 8.597 8.491 0.106 RESID 163 (L): N 119.069 119.069 113.643 5.426 RESID 163 (L): HA 3.952 3.952 4.189 -0.237 RESID 163 (L): CA 57.856 57.856 55.498 2.358 RESID 163 (L): CB 42.236 42.236 41.860 0.376 RESID 163 (L): H 8.291 8.291 7.814 0.477 RESID 164 (H): N 113.591 113.591 116.466 -2.875 RESID 164 (H): HA 4.430 4.430 4.712 -0.282 RESID 164 (H): CA 57.289 57.289 56.972 0.317 RESID 164 (H): CB 28.766 28.766 29.946 -1.180 RESID 164 (H): H 8.111 8.111 7.730 0.381 RESID 165 (H): N 115.730 115.730 117.473 -1.743 RESID 165 (H): HA 4.602 4.602 4.662 -0.060 RESID 165 (H): CA 54.752 54.752 56.644 -1.892 RESID 165 (H): CB 26.766 26.766 32.776 -6.011 RESID 165 (H): H 7.789 7.789 7.733 0.056 RESID 166 (C): N 109.533 109.533 117.375 -7.842 RESID 166 (C): HA 4.274 4.274 4.496 -0.222 RESID 166 (C): CA 61.452 61.452 59.357 2.095 RESID 166 (C): CB 25.215 25.215 27.728 -2.513 RESID 166 (C): H 7.761 7.761 8.273 -0.512 RESID 167 (I): N 119.980 119.980 122.392 -2.412 RESID 167 (I): HA 3.563 3.563 3.779 -0.216 RESID 167 (I): CA 62.212 62.212 63.271 -1.059 RESID 167 (I): CB 35.969 35.969 37.161 -1.192 RESID 167 (I): H 7.574 7.574 7.696 -0.122 RESID 168 (A): N 121.737 121.737 122.954 -1.217 RESID 168 (A): HA 3.775 3.775 3.881 -0.106 RESID 168 (A): CA 55.082 55.082 55.818 -0.736 RESID 168 (A): CB 16.505 16.505 18.262 -1.756 RESID 168 (A): H 7.935 7.935 7.722 0.213 RESID 169 (R): N 118.369 118.369 118.211 0.158 RESID 169 (R): HA 3.550 3.550 3.974 -0.424 RESID 169 (R): CA 59.581 59.581 58.529 1.052 RESID 169 (R): CB 29.380 29.380 29.335 0.045 RESID 169 (R): H 7.936 7.936 8.485 -0.549 RESID 170 (W): N 121.173 121.173 121.793 -0.620 RESID 170 (W): HA 3.763 3.763 4.219 -0.456 RESID 170 (W): CA 62.080 62.080 60.857 1.223 RESID 170 (W): CB 29.423 29.423 29.194 0.229 RESID 170 (W): H 7.259 7.259 7.319 -0.060 RESID 171 (I): N 117.994 117.994 118.495 -0.501 RESID 171 (I): HA 2.864 2.864 3.047 -0.183 RESID 171 (I): CA 65.347 65.347 64.763 0.584 RESID 171 (I): CB 37.781 37.781 37.452 0.329 RESID 171 (I): H 8.074 8.074 8.590 -0.516 RESID 172 (A): N 123.588 123.588 120.851 2.737 RESID 172 (A): HA 3.506 3.506 3.888 -0.382 RESID 172 (A): CA 55.685 55.685 54.882 0.803 RESID 172 (A): CB 17.050 17.050 18.318 -1.268 RESID 172 (A): H 8.511 8.511 7.946 0.565 RESID 173 (Q): N 117.382 117.382 115.933 1.449 RESID 173 (Q): HA 3.854 3.854 3.974 -0.120 RESID 173 (Q): CA 57.904 57.904 57.577 0.327 RESID 173 (Q): CB 28.141 28.141 28.730 -0.589 RESID 173 (Q): H 7.898 7.898 7.538 0.360 RESID 174 (R): N 116.800 116.800 116.696 0.104 RESID 174 (R): HA 4.097 4.097 4.078 0.019 RESID 174 (R): CA 55.395 55.395 55.730 -0.335 RESID 174 (R): CB 29.652 29.652 30.314 -0.662 RESID 174 (R): H 6.984 6.984 7.451 -0.467 RESID 175 (G): N 104.194 104.194 105.380 -1.186 RESID 175 (G): CA 44.340 44.340 44.490 -0.150 RESID 175 (G): H 7.418 7.418 7.044 0.374 RESID 176 (G): N 107.629 107.629 107.872 -0.243 RESID 176 (G): CA 43.501 43.501 45.026 -1.525 RESID 176 (G): H 8.072 8.072 7.693 0.379 RESID 177 (W): N 117.887 117.887 121.266 -3.379 RESID 177 (W): HA 4.476 4.476 4.851 -0.375 RESID 177 (W): CA 61.083 61.083 59.179 1.904 RESID 177 (W): CB 30.927 30.927 29.570 1.357 RESID 177 (W): H 8.218 8.218 8.776 -0.558 RESID 178 (V): N 112.929 112.929 118.046 -5.117 RESID 178 (V): HA 3.688 3.688 3.959 -0.271 RESID 178 (V): CA 64.680 64.680 63.794 0.886 RESID 178 (V): CB 31.057 31.057 30.719 0.338 RESID 178 (V): H 8.284 8.284 7.696 0.588 RESID 179 (A): N 125.101 125.101 120.168 4.933 RESID 179 (A): HA 4.009 4.009 4.492 -0.483 RESID 179 (A): CA 54.344 54.344 51.907 2.438 RESID 179 (A): CB 18.555 18.555 19.688 -1.133 RESID 179 (A): H 7.670 7.670 7.566 0.104 RESID 180 (A): N 119.081 119.081 122.303 -3.222 RESID 180 (A): HA 3.293 3.293 3.482 -0.189 RESID 180 (A): CA 52.783 52.783 53.812 -1.029 RESID 180 (A): CB 18.113 18.113 18.635 -0.522 RESID 180 (A): H 8.058 8.058 7.449 0.609 RESID 181 (L): N 114.169 114.169 115.216 -1.047 RESID 181 (L): HA 3.911 3.911 4.074 -0.163 RESID 181 (L): CA 56.128 56.128 56.500 -0.372 RESID 181 (L): CB 40.955 40.955 41.282 -0.327 RESID 181 (L): H 7.342 7.342 7.999 -0.657 RESID 182 (N): N 115.061 115.061 116.021 -0.960 RESID 182 (N): HA 4.743 4.743 4.735 0.008 RESID 182 (N): CA 52.508 52.508 52.782 -0.274 RESID 182 (N): CB 39.091 39.091 38.948 0.143 RESID 182 (N): H 7.289 7.289 7.454 -0.165 RESID 183 (L): N 119.889 119.889 121.491 -1.602 RESID 183 (L): HA 4.125 4.125 4.371 -0.246 RESID 183 (L): CA 55.201 55.201 54.200 1.001 RESID 183 (L): CB 42.174 42.174 41.370 0.804 RESID 183 (L): H 7.148 7.148 7.460 -0.312 RESID 184 (G): N 107.883 107.883 114.174 -6.291 RESID 184 (G): CA 45.256 45.256 45.219 0.037 RESID 184 (G): H 8.486 8.486 8.300 0.186 RESID 185 (N): N 118.093 118.093 120.839 -2.746 RESID 185 (N): HA 4.755 4.755 4.873 -0.118 RESID 185 (N): CA 52.812 52.812 52.401 0.411 RESID 185 (N): CB 39.297 39.297 38.767 0.530 RESID 185 (N): H 8.074 8.074 8.454 -0.380 N HA C CA CB H RESID 20 (P): ----- -0.278 ----- 0.354 -0.723 ----- RESID 21 (S): 1.983 -0.434 ----- 0.618 -0.741 -0.018 RESID 22 (A): 1.391 -0.085 ----- 0.132 -0.807 -0.005 RESID 23 (S): 0.410 -0.562 ----- 1.119 -0.604 -0.302 RESID 24 (E): 1.062 -0.395 ----- -0.048 0.716 -0.308 RESID 25 (E): -0.333 -0.218 ----- 0.205 0.190 -0.354 RESID 26 (Q): 2.183 -0.319 ----- -0.111 0.105 -0.033 RESID 27 (V): -3.222 0.053 ----- 0.687 0.697 -0.152 RESID 28 (A): 1.376 0.001 ----- 0.550 0.185 -0.037 RESID 29 (Q): 0.729 -0.059 ----- 0.309 0.146 0.154 RESID 30 (D): 1.650 -0.211 ----- 0.198 1.588 0.502 RESID 31 (T): -1.740 -0.155 ----- 0.152 -0.434 -0.004 RESID 32 (E): -0.489 -0.228 ----- 1.347 0.207 -0.541 RESID 33 (E): -2.067 -0.070 ----- -0.199 0.634 -0.407 RESID 34 (V): -0.737 -0.448 ----- 1.040 0.706 0.330 RESID 35 (F): -2.860 0.108 ----- -0.280 -0.056 0.467 RESID 36 (R): -2.187 -0.084 ----- 0.065 -0.115 0.043 RESID 37 (S): -2.998 0.114 ----- -0.036 -0.022 -0.289 RESID 38 (Y): -1.759 -0.281 ----- 0.081 0.494 0.877 RESID 39 (V): -1.100 -0.133 ----- 0.615 0.457 0.225 RESID 40 (F): -2.212 -0.068 ----- 0.197 0.616 -0.052 RESID 41 (Y): -0.900 -0.049 ----- 2.870 -0.259 0.584 RESID 42 (R): 0.951 -0.236 ----- -1.625 -2.972 0.897 RESID 43 (H): 0.727 -0.150 ----- 0.979 -2.104 0.179 RESID 44 (Q): -1.516 -0.140 ----- -0.305 0.583 -0.238 RESID 45 (Q): 0.014 -0.113 ----- -0.432 -0.020 -0.384 RESID 46 (E): -0.339 0.060 ----- -0.498 0.065 0.074 RESID 47 (Q): 1.963 -0.352 ----- 0.374 0.465 0.364 RESID 48 (E): -0.054 -0.141 ----- -0.792 -0.508 -0.245 RESID 49 (A): -0.353 -0.060 ----- -0.240 -0.173 0.084 RESID 50 (E): 2.023 -0.347 ----- 1.547 -3.811 -0.153 RESID 51 (G): 2.201 ----- ----- 0.441 ----- -0.427 RESID 52 (V): 2.631 -0.356 ----- 1.273 -1.210 0.337 RESID 53 (A): -0.405 0.100 ----- -0.425 1.103 -0.527 RESID 54 (A): 1.786 0.164 ----- -1.091 -0.604 -0.313 RESID 55 (P): ----- -0.433 ----- 0.315 -0.941 ----- RESID 56 (A): 1.297 -0.275 ----- ----- -0.801 -0.324 RESID 57 (D): 0.542 -0.543 ----- 0.640 -0.272 -0.644 RESID 58 (P): ----- -0.281 ----- 0.955 -0.123 ----- RESID 59 (E): ----- 0.207 ----- -1.977 -3.134 ----- RESID 60 (M): ----- -0.345 ----- -0.864 -0.704 -1.588 RESID 61 (V): -4.782 0.169 ----- -1.365 0.473 -1.017 RESID 62 (T): -5.359 0.022 ----- -3.377 -0.028 -0.564 RESID 63 (L): 2.086 -0.583 ----- 1.322 -1.361 -0.638 RESID 64 (P): ----- -0.108 ----- 0.094 -0.326 ----- RESID 65 (L): -2.804 -0.017 ----- -0.479 0.533 -0.017 RESID 66 (Q): -0.783 -0.556 ----- -0.366 -0.862 -0.024 RESID 67 (P): ----- -0.336 ----- 0.476 0.128 ----- RESID 68 (S): -2.645 -0.280 ----- -0.445 0.058 -0.297 RESID 69 (S): 2.621 -0.352 ----- -0.017 -0.366 0.243 RESID 70 (T): 2.897 -0.110 ----- 0.554 -0.644 0.105 RESID 71 (M): -3.174 0.295 ----- -3.430 -0.188 0.158 RESID 72 (G): 5.430 ----- ----- -0.086 ----- -0.075 RESID 73 (Q): 1.843 -0.520 ----- 0.539 -0.639 0.076 RESID 74 (V): -0.348 -0.319 ----- 0.818 -0.163 0.140 RESID 75 (G): -0.585 ----- ----- 0.850 ----- 0.210 RESID 76 (R): -2.205 -0.512 ----- 0.254 0.229 -0.389 RESID 77 (Q): -1.103 -0.107 ----- -0.552 -0.764 0.151 RESID 78 (L): -3.653 0.062 ----- -0.709 -0.771 -0.092 RESID 79 (A): 0.711 -0.163 ----- 0.096 -0.353 -0.287 RESID 80 (I): -0.551 0.042 ----- -0.889 0.028 0.198 RESID 81 (I): ----- 0.052 ----- -0.662 0.221 -0.247 RESID 82 (G): ----- ----- ----- 0.872 ----- -0.528 RESID 83 (D): -3.114 -0.080 ----- -0.098 0.600 -0.370 RESID 84 (D): -2.435 -0.257 ----- -0.181 -0.244 0.427 RESID 85 (I): 0.978 -0.023 ----- -1.195 0.225 -0.393 RESID 86 (N): -0.160 -0.041 ----- -0.025 -0.480 0.335 RESID 87 (R): -1.456 -0.045 ----- 0.131 0.173 0.092 RESID 88 (R): -1.790 0.011 ----- -1.140 0.222 -0.398 RESID 89 (Y): -2.290 0.347 ----- -0.103 2.172 -0.436 RESID 90 (D): ----- 0.106 ----- 1.189 0.997 -0.053 RESID 91 (S): -0.603 0.002 ----- -0.397 -1.276 1.041 RESID 92 (E): 2.006 -0.156 ----- 0.319 0.268 -0.426 RESID 93 (F): ----- 0.127 ----- -0.865 -0.322 -0.002 RESID 94 (Q): 1.525 -0.197 ----- 1.251 0.398 0.013 RESID 95 (T): -1.849 -0.153 ----- 0.285 -0.201 0.420 RESID 96 (M): 2.645 -0.007 ----- 1.925 1.128 0.095 RESID 97 (L): -1.735 -0.053 ----- 0.377 -0.221 0.339 RESID 98 (Q): 0.510 -0.095 ----- 0.236 -1.126 -0.108 RESID 99 (H): -0.350 0.030 ----- 0.348 -1.283 0.043 RESID 100 (L): 0.949 -0.107 ----- -0.167 0.073 0.563 RESID 101 (Q): -4.473 -0.121 ----- -0.220 0.563 0.049 RESID 102 (P): ----- 0.516 ----- -0.471 -0.699 ----- RESID 103 (T): 4.596 -0.163 ----- -0.870 0.876 0.576 RESID 104 (A): -1.108 -0.336 ----- 0.931 0.086 0.382 RESID 105 (E): -1.859 -0.185 ----- -0.017 -0.225 -0.493 RESID 106 (N): -1.333 0.494 ----- 0.661 1.532 -0.622 RESID 107 (A): -2.907 -0.223 ----- 1.239 -0.511 0.516 RESID 108 (Y): 1.682 -0.841 ----- 0.531 0.368 1.102 RESID 109 (E): 2.283 -0.073 ----- 0.377 0.240 0.765 RESID 110 (Y): -1.198 0.116 ----- -2.279 -1.996 0.615 RESID 111 (F): -1.178 -0.330 ----- 1.181 0.281 0.566 RESID 112 (T): 1.783 0.274 ----- 0.815 -0.026 -0.348 RESID 113 (K): 1.834 -0.242 ----- 1.638 1.147 0.996 RESID 114 (I): 0.896 -0.513 ----- 2.290 1.185 0.247 RESID 115 (A): -0.607 -0.719 ----- -0.454 -1.009 0.105 RESID 116 (T): -2.894 -0.515 ----- 1.847 -0.519 0.067 RESID 117 (S): -0.241 -0.265 ----- 0.118 -0.419 -0.806 RESID 118 (L): -1.011 -0.304 ----- 0.611 -0.128 0.082 RESID 119 (F): -3.141 -0.115 ----- 1.090 0.544 -1.503 RESID 120 (E): 3.858 -0.247 ----- 1.391 -0.808 -0.154 RESID 121 (S): -5.824 -0.026 ----- -1.513 -1.287 -0.301 RESID 122 (G): 2.501 ----- ----- -0.651 ----- -0.573 RESID 123 (I): -2.096 -0.602 ----- 1.002 1.340 -0.385 RESID 124 (N): -4.923 -0.734 ----- -0.496 -2.220 -1.551 RESID 125 (W): -3.563 -0.058 ----- 0.229 0.743 -0.279 RESID 126 (G): 1.559 ----- ----- 0.939 ----- 0.302 RESID 127 (R): -1.943 -0.139 ----- 0.261 1.393 1.253 RESID 128 (V): 1.169 -0.299 ----- 1.739 -0.191 -0.362 RESID 129 (V): -0.144 -0.200 ----- 1.020 -0.590 0.744 RESID 130 (A): 0.001 -0.308 ----- -0.130 -1.040 0.724 RESID 131 (L): 0.401 -0.619 ----- -0.383 -1.492 -0.353 RESID 132 (L): 1.751 -0.378 ----- 1.015 -1.935 0.418 RESID 133 (G): -1.324 ----- ----- 0.597 ----- 0.263 RESID 134 (F): 2.209 -0.071 ----- 1.547 0.029 0.028 RESID 135 (G): -3.079 ----- ----- 0.631 ----- 0.872 RESID 136 (Y): -1.611 -0.189 ----- 1.726 0.064 0.727 RESID 137 (R): -2.049 -0.215 ----- 0.554 -0.846 1.043 RESID 138 (L): 1.910 -0.238 ----- 0.057 -0.353 0.453 RESID 139 (A): 0.315 -0.267 ----- 0.461 -1.059 0.333 RESID 140 (L): -0.842 -0.074 ----- 0.319 0.500 0.248 RESID 141 (H): 0.424 -0.165 ----- 0.882 1.281 -0.051 RESID 142 (V): 0.349 -0.397 ----- 2.946 -2.082 1.166 RESID 143 (Y): 1.321 -0.296 ----- 0.715 -0.282 -0.473 RESID 144 (Q): 1.403 -0.112 ----- 0.068 -0.332 0.501 RESID 145 (H): -1.901 0.061 ----- -2.179 -2.556 -0.497 RESID 146 (G): 1.234 ----- ----- 0.623 ----- -0.082 RESID 147 (L): -2.804 0.224 ----- -0.675 -0.734 0.119 RESID 148 (T): ----- 0.332 ----- -0.447 0.819 ----- RESID 149 (G): ----- ----- ----- 1.278 ----- -0.461 RESID 150 (F): 3.842 -0.182 ----- 0.720 2.914 1.090 RESID 151 (L): 2.358 -0.098 ----- 0.052 1.223 0.470 RESID 152 (G): 3.705 ----- ----- -0.658 ----- 0.033 RESID 153 (Q): 1.157 0.135 ----- 0.370 -0.533 0.083 RESID 154 (V): -2.335 -0.998 ----- -0.252 0.515 -0.805 RESID 155 (T): -1.446 -0.112 ----- 0.186 0.206 -0.194 RESID 156 (R): -0.691 -0.090 ----- 0.029 -0.619 -0.653 RESID 157 (F): -0.556 0.129 ----- -3.169 -1.960 0.386 RESID 158 (V): -0.102 -0.356 ----- 0.263 0.312 -0.497 RESID 159 (V): 1.172 -0.252 ----- 1.064 1.903 0.002 RESID 160 (D): -2.782 -0.066 ----- -0.108 0.529 0.768 RESID 161 (F): -1.096 0.133 ----- 1.544 0.830 0.013 RESID 162 (M): -3.683 -0.057 ----- -0.272 -0.707 0.106 RESID 163 (L): 5.426 -0.237 ----- 2.358 0.376 0.477 RESID 164 (H): -2.875 -0.282 ----- 0.317 -1.180 0.381 RESID 165 (H): -1.743 -0.060 ----- -1.892 -6.011 0.056 RESID 166 (C): -7.842 -0.222 ----- 2.095 -2.513 -0.512 RESID 167 (I): -2.412 -0.216 ----- -1.059 -1.192 -0.122 RESID 168 (A): -1.217 -0.106 ----- -0.736 -1.756 0.213 RESID 169 (R): 0.158 -0.424 ----- 1.052 0.045 -0.549 RESID 170 (W): -0.620 -0.456 ----- 1.223 0.229 -0.060 RESID 171 (I): -0.501 -0.183 ----- 0.584 0.329 -0.516 RESID 172 (A): 2.737 -0.382 ----- 0.803 -1.268 0.565 RESID 173 (Q): 1.449 -0.120 ----- 0.327 -0.589 0.360 RESID 174 (R): 0.104 0.019 ----- -0.335 -0.662 -0.467 RESID 175 (G): -1.186 ----- ----- -0.150 ----- 0.374 RESID 176 (G): -0.243 ----- ----- -1.525 ----- 0.379 RESID 177 (W): -3.379 -0.375 ----- 1.904 1.357 -0.558 RESID 178 (V): -5.117 -0.271 ----- 0.886 0.338 0.588 RESID 179 (A): 4.933 -0.483 ----- 2.438 -1.133 0.104 RESID 180 (A): -3.222 -0.189 ----- -1.029 -0.522 0.609 RESID 181 (L): -1.047 -0.163 ----- -0.372 -0.327 -0.657 RESID 182 (N): -0.960 0.008 ----- -0.274 0.143 -0.165 RESID 183 (L): -1.602 -0.246 ----- 1.001 0.804 -0.312 RESID 184 (G): -6.291 ----- ----- 0.037 ----- 0.186 RESID 185 (N): -2.746 -0.118 ----- 0.411 0.530 -0.380 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 153 Average Difference: 0.451 +/- 2.327 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 181 Average Difference: 0.132 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 166 Average Difference: -0.200 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 153 Average Difference: 0.223 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 159 Average Difference: -0.018 +/- 0.503 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.996 -0.162 RESID 19 (L): HA 4.523 4.523 4.814 -0.291 RESID 19 (L): CA 52.690 52.690 53.645 -0.955 RESID 19 (L): CB 41.808 41.808 41.198 0.610 RESID 19 (L): H 8.080 8.080 7.806 0.274 RESID 20 (P): HA 4.353 4.353 4.526 -0.173 RESID 20 (P): CA 62.826 62.826 62.553 0.273 RESID 20 (P): CB 31.969 31.969 32.245 -0.276 RESID 21 (S): N 116.268 116.268 113.484 2.784 RESID 21 (S): HA 4.249 4.249 4.164 0.085 RESID 21 (S): CA 58.338 58.338 58.003 0.335 RESID 21 (S): CB 63.856 63.856 63.280 0.576 RESID 21 (S): H 8.246 8.246 8.224 0.022 RESID 22 (A): N 125.246 125.246 124.907 0.339 RESID 22 (A): HA 4.405 4.405 4.552 -0.147 RESID 22 (A): CA 52.086 52.086 51.653 0.433 RESID 22 (A): CB 19.582 19.582 20.187 -0.605 RESID 22 (A): H 8.192 8.192 8.460 -0.268 RESID 23 (S): N 114.236 114.236 115.673 -1.437 RESID 23 (S): HA 4.469 4.469 4.729 -0.260 RESID 23 (S): CA 57.386 57.386 56.287 1.099 RESID 23 (S): CB 64.582 64.582 66.159 -1.577 RESID 23 (S): H 8.081 8.081 8.574 -0.493 RESID 24 (E): N 124.005 124.005 123.318 0.687 RESID 24 (E): HA 3.534 3.534 3.865 -0.331 RESID 24 (E): CA 59.772 59.772 60.083 -0.311 RESID 24 (E): CB 29.798 29.798 29.121 0.677 RESID 24 (E): H 8.702 8.702 8.971 -0.269 RESID 25 (E): N 118.390 118.390 118.788 -0.398 RESID 25 (E): HA 3.796 3.796 3.945 -0.149 RESID 25 (E): CA 59.939 59.939 59.200 0.739 RESID 25 (E): CB 29.217 29.217 28.400 0.817 RESID 25 (E): H 8.559 8.559 8.848 -0.289 RESID 26 (Q): N 120.776 120.776 119.679 1.097 RESID 26 (Q): HA 3.916 3.916 4.486 -0.570 RESID 26 (Q): CA 58.343 58.343 57.940 0.403 RESID 26 (Q): CB 28.119 28.119 28.357 -0.238 RESID 26 (Q): H 7.764 7.764 7.750 0.014 RESID 27 (V): N 118.723 118.723 121.495 -2.772 RESID 27 (V): HA 3.933 3.933 3.822 0.111 RESID 27 (V): CA 66.285 66.285 65.775 0.510 RESID 27 (V): CB 31.596 31.596 31.014 0.582 RESID 27 (V): H 8.062 8.062 8.143 -0.081 RESID 28 (A): N 122.902 122.902 122.904 -0.002 RESID 28 (A): HA 4.026 4.026 3.997 0.029 RESID 28 (A): CA 56.178 56.178 55.788 0.390 RESID 28 (A): CB 18.463 18.463 18.261 0.202 RESID 28 (A): H 8.412 8.412 8.262 0.150 RESID 29 (Q): N 117.996 117.996 117.395 0.601 RESID 29 (Q): HA 4.084 4.084 4.130 -0.046 RESID 29 (Q): CA 59.063 59.063 58.716 0.347 RESID 29 (Q): CB 28.452 28.452 28.285 0.167 RESID 29 (Q): H 7.900 7.900 7.790 0.110 RESID 30 (D): N 121.907 121.907 120.227 1.680 RESID 30 (D): HA 4.521 4.521 4.403 0.118 RESID 30 (D): CA 57.038 57.038 57.139 -0.101 RESID 30 (D): CB 41.939 41.939 40.331 1.608 RESID 30 (D): H 8.888 8.888 8.298 0.590 RESID 31 (T): N 114.861 114.861 116.468 -1.607 RESID 31 (T): HA 3.493 3.493 3.307 0.186 RESID 31 (T): CA 66.946 66.946 66.634 0.312 RESID 31 (T): CB 68.523 68.523 68.973 -0.450 RESID 31 (T): H 8.069 8.069 8.189 -0.120 RESID 32 (E): N 120.848 120.848 121.080 -0.232 RESID 32 (E): HA 3.597 3.597 3.860 -0.263 RESID 32 (E): CA 60.899 60.899 59.655 1.244 RESID 32 (E): CB 28.963 28.963 28.564 0.399 RESID 32 (E): H 7.578 7.578 8.079 -0.501 RESID 33 (E): N 117.741 117.741 120.504 -2.763 RESID 33 (E): HA 3.938 3.938 3.999 -0.061 RESID 33 (E): CA 58.768 58.768 59.263 -0.495 RESID 33 (E): CB 29.708 29.708 29.734 -0.026 RESID 33 (E): H 7.446 7.446 7.796 -0.350 RESID 34 (V): N 120.239 120.239 120.092 0.147 RESID 34 (V): HA 3.108 3.108 3.573 -0.465 RESID 34 (V): CA 66.979 66.979 65.793 1.186 RESID 34 (V): CB 31.884 31.884 31.262 0.622 RESID 34 (V): H 7.792 7.792 7.713 0.079 RESID 35 (F): N 117.559 117.559 121.032 -3.473 RESID 35 (F): HA 4.209 4.209 4.072 0.137 RESID 35 (F): CA 61.592 61.592 62.266 -0.674 RESID 35 (F): CB 39.066 39.066 39.055 0.011 RESID 35 (F): H 8.895 8.895 8.360 0.535 RESID 36 (R): N 116.705 116.705 118.904 -2.199 RESID 36 (R): HA 3.555 3.555 3.987 -0.432 RESID 36 (R): CA 59.906 59.906 60.377 -0.471 RESID 36 (R): CB 29.654 29.654 30.325 -0.671 RESID 36 (R): H 8.182 8.182 8.284 -0.102 RESID 37 (S): N 112.628 112.628 115.839 -3.211 RESID 37 (S): HA 4.122 4.122 4.251 -0.129 RESID 37 (S): CA 61.258 61.258 61.413 -0.155 RESID 37 (S): CB 63.089 63.089 63.206 -0.117 RESID 37 (S): H 7.845 7.845 8.165 -0.320 RESID 38 (Y): N 122.458 122.458 124.180 -1.722 RESID 38 (Y): HA 3.927 3.927 4.035 -0.108 RESID 38 (Y): CA 62.006 62.006 61.874 0.132 RESID 38 (Y): CB 38.892 38.892 38.558 0.334 RESID 38 (Y): H 8.793 8.793 8.237 0.556 RESID 39 (V): N 115.951 115.951 117.039 -1.088 RESID 39 (V): HA 3.209 3.209 3.204 0.005 RESID 39 (V): CA 65.982 65.982 65.418 0.564 RESID 39 (V): CB 30.884 30.884 30.442 0.442 RESID 39 (V): H 8.348 8.348 8.059 0.289 RESID 40 (F): N 119.608 119.608 122.640 -3.032 RESID 40 (F): HA 3.915 3.915 4.178 -0.263 RESID 40 (F): CA 61.651 61.651 61.435 0.216 RESID 40 (F): CB 39.411 39.411 39.191 0.220 RESID 40 (F): H 7.596 7.596 8.133 -0.537 RESID 41 (Y): N 117.686 117.686 119.031 -1.345 RESID 41 (Y): HA 3.818 3.818 3.786 0.032 RESID 41 (Y): CA 63.446 63.446 60.472 2.974 RESID 41 (Y): CB 37.528 37.528 37.814 -0.286 RESID 41 (Y): H 8.578 8.578 8.336 0.242 RESID 42 (R): N 121.382 121.382 119.706 1.676 RESID 42 (R): HA 3.581 3.581 3.665 -0.084 RESID 42 (R): CA 57.999 57.999 59.498 -1.499 RESID 42 (R): CB 26.992 26.992 29.924 -2.932 RESID 42 (R): H 8.784 8.784 7.901 0.883 RESID 43 (H): N 118.684 118.684 117.955 0.729 RESID 43 (H): HA 4.291 4.291 4.208 0.083 RESID 43 (H): CA 60.041 60.041 59.236 0.805 RESID 43 (H): CB 27.938 27.938 29.636 -1.698 RESID 43 (H): H 8.268 8.268 7.785 0.483 RESID 44 (Q): N 117.841 117.841 119.516 -1.675 RESID 44 (Q): HA 3.638 3.638 3.676 -0.038 RESID 44 (Q): CA 58.681 58.681 59.295 -0.614 RESID 44 (Q): CB 28.977 28.977 27.892 1.085 RESID 44 (Q): H 7.722 7.722 7.972 -0.250 RESID 45 (Q): N 117.756 117.756 116.757 0.999 RESID 45 (Q): HA 3.932 3.932 3.973 -0.041 RESID 45 (Q): CA 57.923 57.923 58.509 -0.586 RESID 45 (Q): CB 28.039 28.039 28.229 -0.190 RESID 45 (Q): H 7.808 7.808 7.596 0.212 RESID 46 (E): N 119.876 119.876 118.940 0.936 RESID 46 (E): HA 3.951 3.951 4.052 -0.101 RESID 46 (E): CA 58.956 58.956 59.115 -0.159 RESID 46 (E): CB 29.166 29.166 29.222 -0.056 RESID 46 (E): H 7.781 7.781 7.489 0.292 RESID 47 (Q): N 118.282 118.282 117.838 0.444 RESID 47 (Q): HA 3.800 3.800 4.035 -0.235 RESID 47 (Q): CA 57.892 57.892 58.591 -0.699 RESID 47 (Q): CB 28.662 28.662 28.178 0.484 RESID 47 (Q): H 7.775 7.775 7.967 -0.192 RESID 48 (E): N 118.519 118.519 118.578 -0.059 RESID 48 (E): HA 4.009 4.009 4.112 -0.103 RESID 48 (E): CA 57.586 57.586 58.053 -0.467 RESID 48 (E): CB 28.922 28.922 29.335 -0.413 RESID 48 (E): H 7.721 7.721 7.903 -0.182 RESID 49 (A): N 121.657 121.657 122.115 -0.458 RESID 49 (A): HA 4.140 4.140 4.179 -0.039 RESID 49 (A): CA 53.389 53.389 52.458 0.931 RESID 49 (A): CB 19.111 19.111 19.791 -0.680 RESID 49 (A): H 7.675 7.675 7.661 0.014 RESID 50 (E): N 116.803 116.803 117.469 -0.666 RESID 50 (E): HA 4.182 4.182 3.966 0.216 RESID 50 (E): CA 56.420 56.420 57.040 -0.620 RESID 50 (E): CB 29.798 29.798 28.660 1.139 RESID 50 (E): H 8.106 8.106 8.528 -0.422 RESID 51 (G): N 109.812 109.812 106.473 3.339 RESID 51 (G): CA 45.739 45.739 44.861 0.878 RESID 51 (G): H 8.060 8.060 8.294 -0.234 RESID 52 (V): N 118.668 118.668 113.416 5.252 RESID 52 (V): HA 4.001 4.001 4.390 -0.389 RESID 52 (V): CA 62.175 62.175 61.407 0.768 RESID 52 (V): CB 32.294 32.294 33.387 -1.093 RESID 52 (V): H 7.718 7.718 7.670 0.048 RESID 53 (A): N 125.624 125.624 123.707 1.917 RESID 53 (A): HA 4.220 4.220 4.466 -0.246 RESID 53 (A): CA 51.869 51.869 51.583 0.286 RESID 53 (A): CB 19.065 19.065 18.258 0.807 RESID 53 (A): H 8.073 8.073 8.393 -0.320 RESID 54 (A): N 123.638 123.638 122.320 1.318 RESID 54 (A): HA 4.472 4.472 4.282 0.190 RESID 54 (A): CA 49.869 49.869 50.922 -1.053 RESID 54 (A): CB 18.488 18.488 18.905 -0.417 RESID 54 (A): H 7.718 7.718 7.658 0.060 RESID 55 (P): HA 4.292 4.292 4.365 -0.073 RESID 55 (P): CA 62.966 62.966 63.208 -0.242 RESID 55 (P): CB 31.754 31.754 32.565 -0.810 RESID 56 (A): N 124.218 124.218 123.294 0.924 RESID 56 (A): HA 4.220 4.220 4.429 -0.209 RESID 56 (A): CB 19.119 19.119 20.608 -1.489 RESID 56 (A): H 8.259 8.259 8.065 0.194 RESID 57 (D): N 120.884 120.884 123.560 -2.676 RESID 57 (D): HA 4.572 4.572 4.754 -0.182 RESID 57 (D): CA 52.742 52.742 53.471 -0.729 RESID 57 (D): CB 41.642 41.642 41.841 -0.199 RESID 57 (D): H 7.829 7.829 8.411 -0.582 RESID 58 (P): HA 4.052 4.052 4.521 -0.469 RESID 58 (P): CA 64.128 64.128 63.115 1.013 RESID 58 (P): CB 31.989 31.989 31.770 0.219 RESID 59 (E): HA 4.549 4.549 4.456 0.093 RESID 59 (E): CA 54.266 54.266 54.873 -0.607 RESID 59 (E): CB 29.285 29.285 33.182 -3.897 RESID 60 (M): HA 3.846 3.846 4.233 -0.387 RESID 60 (M): CA 57.219 57.219 58.483 -1.264 RESID 60 (M): CB 31.894 31.894 32.949 -1.055 RESID 60 (M): H 7.070 7.070 8.703 -1.633 RESID 61 (V): N 113.014 113.014 116.528 -3.514 RESID 61 (V): HA 4.051 4.051 3.832 0.219 RESID 61 (V): CA 62.799 62.799 64.605 -1.806 RESID 61 (V): CB 31.993 31.993 31.167 0.826 RESID 61 (V): H 6.833 6.833 7.998 -1.165 RESID 62 (T): N 110.188 110.188 113.949 -3.761 RESID 62 (T): HA 4.230 4.230 3.961 0.269 RESID 62 (T): CA 60.947 60.947 66.088 -5.141 RESID 62 (T): CB 69.192 69.192 69.241 -0.049 RESID 62 (T): H 7.101 7.101 7.710 -0.609 RESID 63 (L): N 125.158 125.158 120.650 4.508 RESID 63 (L): HA 4.205 4.205 4.852 -0.647 RESID 63 (L): CA 52.688 52.688 51.173 1.515 RESID 63 (L): CB 42.252 42.252 42.634 -0.382 RESID 63 (L): H 7.079 7.079 7.362 -0.283 RESID 64 (P): HA 4.282 4.282 4.469 -0.187 RESID 64 (P): CA 62.613 62.613 62.289 0.324 RESID 64 (P): CB 30.705 30.705 30.343 0.362 RESID 65 (L): N 122.384 122.384 123.737 -1.353 RESID 65 (L): HA 4.234 4.234 4.422 -0.188 RESID 65 (L): CA 54.499 54.499 55.297 -0.798 RESID 65 (L): CB 43.438 43.438 43.272 0.166 RESID 65 (L): H 7.653 7.653 7.585 0.068 RESID 66 (Q): N 121.802 121.802 123.815 -2.013 RESID 66 (Q): HA 4.209 4.209 4.756 -0.547 RESID 66 (Q): CA 52.783 52.783 52.751 0.032 RESID 66 (Q): CB 28.136 28.136 28.698 -0.562 RESID 66 (Q): H 8.634 8.634 8.574 0.060 RESID 67 (P): HA 4.139 4.139 4.518 -0.379 RESID 67 (P): CA 64.488 64.488 63.812 0.676 RESID 67 (P): CB 32.003 32.003 32.013 -0.010 RESID 68 (S): N 111.024 111.024 112.278 -1.254 RESID 68 (S): HA 4.313 4.313 4.558 -0.245 RESID 68 (S): CA 57.991 57.991 58.107 -0.116 RESID 68 (S): CB 63.252 63.252 63.565 -0.313 RESID 68 (S): H 8.119 8.119 8.129 -0.010 RESID 69 (S): N 117.598 117.598 117.107 0.491 RESID 69 (S): HA 4.440 4.440 4.770 -0.330 RESID 69 (S): CA 57.518 57.518 57.260 0.258 RESID 69 (S): CB 64.587 64.587 65.354 -0.767 RESID 69 (S): H 7.723 7.723 7.617 0.106 RESID 70 (T): N 121.887 121.887 117.191 4.696 RESID 70 (T): HA 3.873 3.873 4.104 -0.231 RESID 70 (T): CA 66.723 66.723 65.185 1.538 RESID 70 (T): CB 68.385 68.385 68.819 -0.434 RESID 70 (T): H 8.827 8.827 8.622 0.205 RESID 71 (M): N 117.344 117.344 120.540 -3.196 RESID 71 (M): HA 4.469 4.469 4.291 0.178 RESID 71 (M): CA 56.260 56.260 57.669 -1.409 RESID 71 (M): CB 31.696 31.696 30.785 0.911 RESID 71 (M): H 8.454 8.454 8.205 0.249 RESID 72 (G): N 108.884 108.884 104.109 4.775 RESID 72 (G): CA 46.884 46.884 46.628 0.256 RESID 72 (G): H 7.979 7.979 8.376 -0.397 RESID 73 (Q): N 121.522 121.522 119.533 1.989 RESID 73 (Q): HA 3.857 3.857 4.405 -0.548 RESID 73 (Q): CA 58.220 58.220 56.929 1.291 RESID 73 (Q): CB 28.309 28.309 28.709 -0.400 RESID 73 (Q): H 7.859 7.859 7.732 0.127 RESID 74 (V): N 121.291 121.291 121.120 0.171 RESID 74 (V): HA 3.359 3.359 3.699 -0.340 RESID 74 (V): CA 67.150 67.150 65.788 1.362 RESID 74 (V): CB 31.249 31.249 31.343 -0.094 RESID 74 (V): H 8.155 8.155 7.919 0.236 RESID 75 (G): N 105.037 105.037 106.190 -1.153 RESID 75 (G): CA 48.385 48.385 47.515 0.870 RESID 75 (G): H 8.154 8.154 7.769 0.385 RESID 76 (R): N 119.292 119.292 120.157 -0.865 RESID 76 (R): HA 3.320 3.320 4.174 -0.854 RESID 76 (R): CA 59.540 59.540 60.110 -0.570 RESID 76 (R): CB 30.130 30.130 30.266 -0.136 RESID 76 (R): H 7.512 7.512 7.295 0.217 RESID 77 (Q): N 118.008 118.008 118.925 -0.917 RESID 77 (Q): HA 3.951 3.951 4.133 -0.182 RESID 77 (Q): CA 58.337 58.337 58.754 -0.417 RESID 77 (Q): CB 27.512 27.512 27.907 -0.395 RESID 77 (Q): H 7.852 7.852 7.804 0.048 RESID 78 (L): N 116.018 116.018 119.780 -3.762 RESID 78 (L): HA 4.078 4.078 3.916 0.162 RESID 78 (L): CA 57.391 57.391 58.247 -0.856 RESID 78 (L): CB 40.999 40.999 41.621 -0.622 RESID 78 (L): H 8.412 8.412 8.375 0.037 RESID 79 (A): N 120.914 120.914 120.465 0.449 RESID 79 (A): HA 3.896 3.896 4.110 -0.214 RESID 79 (A): CA 54.789 54.789 54.987 -0.198 RESID 79 (A): CB 17.880 17.880 18.130 -0.250 RESID 79 (A): H 7.789 7.789 8.212 -0.423 RESID 80 (I): N 117.984 117.984 118.321 -0.337 RESID 80 (I): HA 3.895 3.895 3.714 0.181 RESID 80 (I): CA 63.576 63.576 64.953 -1.377 RESID 80 (I): CB 38.607 38.607 38.299 0.308 RESID 80 (I): H 7.690 7.690 7.475 0.215 RESID 81 (I): HA 3.984 3.984 3.853 0.131 RESID 81 (I): CA 63.608 63.608 64.018 -0.410 RESID 81 (I): CB 37.587 37.587 37.427 0.160 RESID 81 (I): H 7.910 7.910 8.342 -0.432 RESID 82 (G): CA 45.566 45.566 44.454 1.112 RESID 82 (G): H 7.765 7.765 8.189 -0.424 RESID 83 (D): N 119.914 119.914 123.085 -3.171 RESID 83 (D): HA 4.332 4.332 4.355 -0.023 RESID 83 (D): CA 58.161 58.161 57.293 0.868 RESID 83 (D): CB 41.771 41.771 41.108 0.663 RESID 83 (D): H 7.400 7.400 7.940 -0.540 RESID 84 (D): N 116.566 116.566 119.408 -2.842 RESID 84 (D): HA 4.200 4.200 4.354 -0.154 RESID 84 (D): CA 57.270 57.270 57.216 0.054 RESID 84 (D): CB 40.593 40.593 40.087 0.506 RESID 84 (D): H 8.523 8.523 8.329 0.194 RESID 85 (I): N 120.454 120.454 119.229 1.225 RESID 85 (I): HA 3.753 3.753 3.822 -0.069 RESID 85 (I): CA 63.782 63.782 64.766 -0.984 RESID 85 (I): CB 37.546 37.546 37.224 0.322 RESID 85 (I): H 7.707 7.707 7.997 -0.290 RESID 86 (N): N 118.583 118.583 120.086 -1.503 RESID 86 (N): HA 4.472 4.472 4.421 0.051 RESID 86 (N): CA 56.087 56.087 56.818 -0.731 RESID 86 (N): CB 37.614 37.614 38.812 -1.198 RESID 86 (N): H 8.440 8.440 8.409 0.031 RESID 87 (R): N 117.819 117.819 118.630 -0.811 RESID 87 (R): HA 4.043 4.043 4.048 -0.005 RESID 87 (R): CA 59.035 59.035 58.326 0.709 RESID 87 (R): CB 29.845 29.845 29.389 0.456 RESID 87 (R): H 8.214 8.214 7.840 0.374 RESID 88 (R): N 117.971 117.971 120.069 -2.098 RESID 88 (R): HA 3.965 3.965 3.912 0.053 RESID 88 (R): CA 58.161 58.161 59.076 -0.915 RESID 88 (R): CB 30.376 30.376 30.332 0.044 RESID 88 (R): H 7.438 7.438 8.045 -0.607 RESID 89 (Y): N 114.591 114.591 113.550 1.041 RESID 89 (Y): HA 4.753 4.753 4.662 0.091 RESID 89 (Y): CA 59.481 59.481 57.438 2.043 RESID 89 (Y): CB 39.610 39.610 37.535 2.075 RESID 89 (Y): H 7.635 7.635 7.991 -0.356 RESID 90 (D): HA 4.820 4.820 4.579 0.241 RESID 90 (D): CA 58.200 58.200 56.838 1.362 RESID 90 (D): CB 41.407 41.407 41.582 -0.175 RESID 90 (D): H 8.282 8.282 7.482 0.800 RESID 91 (S): N 115.266 115.266 116.011 -0.745 RESID 91 (S): HA 4.170 4.170 4.125 0.045 RESID 91 (S): CA 61.780 61.780 62.408 -0.628 RESID 91 (S): CB 61.891 61.891 63.190 -1.299 RESID 91 (S): H 8.717 8.717 8.108 0.609 RESID 92 (E): N 122.093 122.093 120.319 1.774 RESID 92 (E): HA 4.056 4.056 4.077 -0.021 RESID 92 (E): CA 58.928 58.928 59.051 -0.123 RESID 92 (E): CB 29.796 29.796 29.415 0.381 RESID 92 (E): H 8.025 8.025 8.779 -0.754 RESID 93 (F): HA 4.171 4.171 4.497 -0.326 RESID 93 (F): CA 60.704 60.704 60.383 0.321 RESID 93 (F): CB 38.780 38.780 40.403 -1.623 RESID 93 (F): H 7.801 7.801 8.015 -0.214 RESID 94 (Q): N 118.578 118.578 121.237 -2.659 RESID 94 (Q): HA 3.847 3.847 3.978 -0.131 RESID 94 (Q): CA 59.981 59.981 59.715 0.266 RESID 94 (Q): CB 28.415 28.415 28.965 -0.550 RESID 94 (Q): H 8.609 8.609 8.777 -0.168 RESID 95 (T): N 116.128 116.128 115.865 0.263 RESID 95 (T): HA 3.811 3.811 3.956 -0.145 RESID 95 (T): CA 66.391 66.391 66.273 0.118 RESID 95 (T): CB 68.361 68.361 68.863 -0.502 RESID 95 (T): H 7.826 7.826 8.444 -0.618 RESID 96 (M): N 120.474 120.474 117.955 2.519 RESID 96 (M): HA 3.933 3.933 3.652 0.281 RESID 96 (M): CA 59.949 59.949 57.667 2.282 RESID 96 (M): CB 33.087 33.087 32.270 0.817 RESID 96 (M): H 7.728 7.728 7.347 0.381 RESID 97 (L): N 118.904 118.904 122.194 -3.290 RESID 97 (L): HA 3.604 3.604 3.688 -0.084 RESID 97 (L): CA 57.771 57.771 57.461 0.310 RESID 97 (L): CB 40.836 40.836 41.046 -0.210 RESID 97 (L): H 8.112 8.112 7.667 0.445 RESID 98 (Q): N 116.798 116.798 117.197 -0.399 RESID 98 (Q): HA 4.003 4.003 4.226 -0.223 RESID 98 (Q): CA 58.337 58.337 58.302 0.035 RESID 98 (Q): CB 27.659 27.659 28.510 -0.851 RESID 98 (Q): H 7.754 7.754 8.051 -0.297 RESID 99 (H): N 115.943 115.943 116.806 -0.863 RESID 99 (H): HA 4.442 4.442 4.319 0.123 RESID 99 (H): CA 57.025 57.025 56.554 0.471 RESID 99 (H): CB 28.848 28.848 30.372 -1.524 RESID 99 (H): H 7.504 7.504 7.689 -0.185 RESID 100 (L): N 121.347 121.347 120.468 0.879 RESID 100 (L): HA 3.803 3.803 3.977 -0.174 RESID 100 (L): CA 56.801 56.801 56.861 -0.060 RESID 100 (L): CB 42.563 42.563 42.550 0.013 RESID 100 (L): H 8.013 8.013 7.618 0.395 RESID 101 (Q): N 110.029 110.029 114.171 -4.142 RESID 101 (Q): HA 4.003 4.003 4.163 -0.160 RESID 101 (Q): CA 55.685 55.685 55.703 -0.018 RESID 101 (Q): CB 27.301 27.301 26.210 1.091 RESID 101 (Q): H 7.763 7.763 7.937 -0.174 RESID 102 (P): HA 4.926 4.926 4.632 0.294 RESID 102 (P): CA 62.372 62.372 63.235 -0.863 RESID 102 (P): CB 31.963 31.963 32.451 -0.488 RESID 103 (T): N 114.119 114.119 107.735 6.384 RESID 103 (T): HA 4.420 4.420 4.635 -0.215 RESID 103 (T): CA 58.716 58.716 59.314 -0.598 RESID 103 (T): CB 72.929 72.929 72.347 0.582 RESID 103 (T): H 9.386 9.386 8.209 1.177 RESID 104 (A): N 120.374 120.374 122.326 -1.952 RESID 104 (A): HA 3.737 3.737 4.628 -0.891 RESID 104 (A): CA 54.782 54.782 54.844 -0.062 RESID 104 (A): CB 18.050 18.050 18.682 -0.632 RESID 104 (A): H 8.723 8.723 8.541 0.182 RESID 105 (E): N 113.834 113.834 116.001 -2.167 RESID 105 (E): HA 4.122 4.122 4.200 -0.078 RESID 105 (E): CA 58.707 58.707 58.837 -0.130 RESID 105 (E): CB 29.445 29.445 29.300 0.145 RESID 105 (E): H 7.969 7.969 8.519 -0.550 RESID 106 (N): N 114.135 114.135 117.155 -3.020 RESID 106 (N): HA 4.781 4.781 4.279 0.502 RESID 106 (N): CA 52.222 52.222 52.390 -0.168 RESID 106 (N): CB 38.983 38.983 38.176 0.807 RESID 106 (N): H 7.151 7.151 7.648 -0.497 RESID 107 (A): N 121.280 121.280 123.826 -2.546 RESID 107 (A): HA 3.858 3.858 4.109 -0.251 RESID 107 (A): CA 56.988 56.988 55.341 1.647 RESID 107 (A): CB 18.278 18.278 18.972 -0.694 RESID 107 (A): H 7.940 7.940 7.089 0.851 RESID 108 (Y): N 117.339 117.339 115.436 1.903 RESID 108 (Y): HA 3.048 3.048 3.864 -0.816 RESID 108 (Y): CA 60.578 60.578 59.702 0.876 RESID 108 (Y): CB 36.804 36.804 36.678 0.126 RESID 108 (Y): H 8.783 8.783 8.027 0.756 RESID 109 (E): N 123.316 123.316 120.716 2.600 RESID 109 (E): HA 3.681 3.681 3.764 -0.083 RESID 109 (E): CA 59.152 59.152 58.869 0.283 RESID 109 (E): CB 28.782 28.782 28.934 -0.152 RESID 109 (E): H 8.084 8.084 7.420 0.664 RESID 110 (Y): N 117.254 117.254 116.900 0.354 RESID 110 (Y): HA 4.339 4.339 4.406 -0.067 RESID 110 (Y): CA 58.527 58.527 58.323 0.204 RESID 110 (Y): CB 36.323 36.323 38.294 -1.972 RESID 110 (Y): H 8.282 8.282 7.695 0.587 RESID 111 (F): N 119.028 119.028 121.009 -1.981 RESID 111 (F): HA 3.889 3.889 4.253 -0.364 RESID 111 (F): CA 62.350 62.350 61.346 1.004 RESID 111 (F): CB 39.369 39.369 39.130 0.239 RESID 111 (F): H 9.197 9.197 8.775 0.422 RESID 112 (T): N 113.669 113.669 111.821 1.848 RESID 112 (T): HA 3.411 3.411 3.368 0.043 RESID 112 (T): CA 67.185 67.185 66.447 0.738 RESID 112 (T): CB 68.294 68.294 68.427 -0.133 RESID 112 (T): H 8.315 8.315 8.359 -0.044 RESID 113 (K): N 124.090 124.090 122.390 1.700 RESID 113 (K): HA 3.854 3.854 4.106 -0.252 RESID 113 (K): CA 60.416 60.416 58.992 1.424 RESID 113 (K): CB 33.219 33.219 32.208 1.011 RESID 113 (K): H 8.335 8.335 7.235 1.100 RESID 114 (I): N 120.457 120.457 119.411 1.046 RESID 114 (I): HA 3.145 3.145 3.582 -0.437 RESID 114 (I): CA 65.550 65.550 63.141 2.409 RESID 114 (I): CB 37.402 37.402 35.940 1.462 RESID 114 (I): H 8.042 8.042 7.869 0.173 RESID 115 (A): N 121.066 121.066 123.064 -1.998 RESID 115 (A): HA 3.219 3.219 3.852 -0.633 RESID 115 (A): CA 54.940 54.940 55.268 -0.328 RESID 115 (A): CB 16.345 16.345 17.215 -0.870 RESID 115 (A): H 8.208 8.208 8.071 0.137 RESID 116 (T): N 112.803 112.803 114.970 -2.167 RESID 116 (T): HA 3.808 3.808 4.256 -0.448 RESID 116 (T): CA 67.557 67.557 66.996 0.562 RESID 116 (T): CB 68.431 68.431 68.552 -0.121 RESID 116 (T): H 7.893 7.893 7.895 -0.002 RESID 117 (S): N 115.935 115.935 115.931 0.004 RESID 117 (S): HA 4.070 4.070 4.203 -0.133 RESID 117 (S): CA 61.879 61.879 61.360 0.519 RESID 117 (S): CB 62.907 62.907 63.373 -0.466 RESID 117 (S): H 7.139 7.139 7.805 -0.666 RESID 118 (L): N 123.462 123.462 123.325 0.137 RESID 118 (L): HA 3.596 3.596 3.907 -0.311 RESID 118 (L): CA 58.014 58.014 57.453 0.561 RESID 118 (L): CB 41.687 41.687 42.355 -0.668 RESID 118 (L): H 7.844 7.844 7.624 0.220 RESID 119 (F): N 110.270 110.270 113.340 -3.070 RESID 119 (F): HA 4.721 4.721 4.779 -0.058 RESID 119 (F): CA 58.698 58.698 57.535 1.163 RESID 119 (F): CB 38.838 38.838 37.408 1.430 RESID 119 (F): H 6.878 6.878 8.373 -1.495 RESID 120 (E): N 123.135 123.135 120.094 3.041 RESID 120 (E): HA 4.016 4.016 4.288 -0.272 RESID 120 (E): CA 59.532 59.532 58.364 1.168 RESID 120 (E): CB 29.337 29.337 29.847 -0.510 RESID 120 (E): H 7.551 7.551 7.849 -0.298 RESID 121 (S): N 107.983 107.983 114.067 -6.084 RESID 121 (S): HA 4.522 4.522 4.389 0.133 RESID 121 (S): CA 57.342 57.342 59.809 -2.467 RESID 121 (S): CB 63.353 63.353 63.965 -0.612 RESID 121 (S): H 7.712 7.712 8.471 -0.759 RESID 122 (G): N 110.748 110.748 107.199 3.549 RESID 122 (G): CA 44.419 44.419 45.175 -0.756 RESID 122 (G): H 7.317 7.317 7.947 -0.630 RESID 123 (I): N 117.061 117.061 118.069 -1.008 RESID 123 (I): HA 3.724 3.724 4.380 -0.656 RESID 123 (I): CA 61.383 61.383 59.824 1.559 RESID 123 (I): CB 40.588 40.588 41.719 -1.131 RESID 123 (I): H 7.963 7.963 8.129 -0.166 RESID 124 (N): N 117.915 117.915 120.456 -2.541 RESID 124 (N): HA 4.204 4.204 4.836 -0.632 RESID 124 (N): CA 51.886 51.886 52.174 -0.288 RESID 124 (N): CB 39.033 39.033 40.443 -1.410 RESID 124 (N): H 6.434 6.434 7.796 -1.362 RESID 125 (W): N 119.673 119.673 123.232 -3.559 RESID 125 (W): HA 4.470 4.470 4.535 -0.065 RESID 125 (W): CA 61.257 61.257 60.756 0.501 RESID 125 (W): CB 30.287 30.287 29.924 0.363 RESID 125 (W): H 8.824 8.824 9.068 -0.244 RESID 126 (G): N 107.516 107.516 106.240 1.276 RESID 126 (G): CA 48.294 48.294 47.561 0.733 RESID 126 (G): H 9.118 9.118 8.152 0.966 RESID 127 (R): N 119.610 119.610 121.898 -2.288 RESID 127 (R): HA 3.742 3.742 3.947 -0.205 RESID 127 (R): CA 59.551 59.551 59.042 0.509 RESID 127 (R): CB 31.163 31.163 29.819 1.344 RESID 127 (R): H 8.616 8.616 8.263 0.353 RESID 128 (V): N 120.289 120.289 119.602 0.687 RESID 128 (V): HA 3.662 3.662 3.935 -0.273 RESID 128 (V): CA 68.387 68.387 66.911 1.476 RESID 128 (V): CB 31.127 31.127 31.709 -0.582 RESID 128 (V): H 7.762 7.762 8.018 -0.256 RESID 129 (V): N 119.577 119.577 119.721 -0.144 RESID 129 (V): HA 3.449 3.449 3.586 -0.137 RESID 129 (V): CA 67.772 67.772 66.960 0.812 RESID 129 (V): CB 30.918 30.918 31.590 -0.672 RESID 129 (V): H 8.433 8.433 7.655 0.777 RESID 130 (A): N 123.330 123.330 123.080 0.250 RESID 130 (A): HA 4.069 4.069 4.039 0.030 RESID 130 (A): CA 54.978 54.978 55.264 -0.286 RESID 130 (A): CB 17.446 17.446 18.401 -0.955 RESID 130 (A): H 8.766 8.766 7.941 0.825 RESID 131 (L): N 120.040 120.040 119.406 0.634 RESID 131 (L): HA 3.961 3.961 4.564 -0.603 RESID 131 (L): CA 58.353 58.353 58.696 -0.343 RESID 131 (L): CB 40.750 40.750 42.300 -1.550 RESID 131 (L): H 8.178 8.178 8.295 -0.117 RESID 132 (L): N 119.150 119.150 117.382 1.768 RESID 132 (L): HA 3.952 3.952 4.342 -0.390 RESID 132 (L): CA 58.620 58.620 57.525 1.095 RESID 132 (L): CB 38.835 38.835 40.757 -1.922 RESID 132 (L): H 7.927 7.927 7.501 0.426 RESID 133 (G): N 107.066 107.066 108.345 -1.279 RESID 133 (G): CA 48.339 48.339 47.624 0.715 RESID 133 (G): H 8.752 8.752 8.392 0.360 RESID 134 (F): N 123.521 123.521 121.301 2.220 RESID 134 (F): HA 4.601 4.601 4.353 0.248 RESID 134 (F): CA 59.884 59.884 58.512 1.372 RESID 134 (F): CB 38.622 38.622 38.236 0.386 RESID 134 (F): H 8.606 8.606 8.442 0.164 RESID 135 (G): N 106.412 106.412 109.080 -2.668 RESID 135 (G): CA 47.731 47.731 47.177 0.554 RESID 135 (G): H 8.715 8.715 7.640 1.075 RESID 136 (Y): N 121.461 121.461 123.285 -1.824 RESID 136 (Y): HA 4.116 4.116 4.348 -0.232 RESID 136 (Y): CA 61.564 61.564 61.613 -0.049 RESID 136 (Y): CB 38.469 38.469 38.818 -0.349 RESID 136 (Y): H 8.809 8.809 8.101 0.708 RESID 137 (R): N 117.518 117.518 120.052 -2.534 RESID 137 (R): HA 3.647 3.647 4.174 -0.527 RESID 137 (R): CA 58.904 58.904 59.742 -0.838 RESID 137 (R): CB 29.189 29.189 29.908 -0.719 RESID 137 (R): H 8.646 8.646 7.755 0.891 RESID 138 (L): N 121.658 121.658 119.014 2.644 RESID 138 (L): HA 3.905 3.905 4.219 -0.314 RESID 138 (L): CA 58.454 58.454 57.997 0.457 RESID 138 (L): CB 41.801 41.801 41.665 0.136 RESID 138 (L): H 9.065 9.065 8.343 0.722 RESID 139 (A): N 120.012 120.012 122.182 -2.170 RESID 139 (A): HA 4.004 4.004 4.353 -0.349 RESID 139 (A): CA 55.174 55.174 55.285 -0.111 RESID 139 (A): CB 17.943 17.943 18.417 -0.474 RESID 139 (A): H 8.237 8.237 7.974 0.263 RESID 140 (L): N 119.522 119.522 119.341 0.181 RESID 140 (L): HA 4.000 4.000 4.119 -0.119 RESID 140 (L): CA 57.805 57.805 57.801 0.004 RESID 140 (L): CB 42.324 42.324 42.019 0.305 RESID 140 (L): H 8.191 8.191 8.136 0.055 RESID 141 (H): N 117.834 117.834 118.083 -0.249 RESID 141 (H): HA 4.183 4.183 4.304 -0.121 RESID 141 (H): CA 60.960 60.960 60.141 0.819 RESID 141 (H): CB 31.708 31.708 30.396 1.312 RESID 141 (H): H 8.253 8.253 8.514 -0.261 RESID 142 (V): N 113.700 113.700 116.963 -3.263 RESID 142 (V): HA 3.887 3.887 4.137 -0.250 RESID 142 (V): CA 65.948 65.948 62.491 3.457 RESID 142 (V): CB 30.264 30.264 32.749 -2.485 RESID 142 (V): H 8.455 8.455 7.768 0.687 RESID 143 (Y): N 123.307 123.307 121.226 2.081 RESID 143 (Y): HA 4.320 4.320 4.063 0.257 RESID 143 (Y): CA 61.934 61.934 61.376 0.558 RESID 143 (Y): CB 38.779 38.779 38.711 0.068 RESID 143 (Y): H 7.750 7.750 7.839 -0.089 RESID 144 (Q): N 118.560 118.560 117.586 0.974 RESID 144 (Q): HA 3.686 3.686 3.943 -0.257 RESID 144 (Q): CA 58.055 58.055 58.537 -0.482 RESID 144 (Q): CB 27.859 27.859 28.251 -0.392 RESID 144 (Q): H 8.486 8.486 8.317 0.169 RESID 145 (H): N 114.312 114.312 115.465 -1.153 RESID 145 (H): HA 4.330 4.330 4.388 -0.058 RESID 145 (H): CA 56.178 56.178 57.016 -0.837 RESID 145 (H): CB 27.751 27.751 30.643 -2.892 RESID 145 (H): H 7.350 7.350 7.296 0.054 RESID 146 (G): N 106.537 106.537 107.576 -1.039 RESID 146 (G): CA 45.715 45.715 44.704 1.011 RESID 146 (G): H 7.471 7.471 7.678 -0.207 RESID 147 (L): N 123.302 123.302 123.099 0.203 RESID 147 (L): HA 4.496 4.496 4.674 -0.178 RESID 147 (L): CA 54.259 54.259 53.617 0.642 RESID 147 (L): CB 41.033 41.033 43.518 -2.485 RESID 147 (L): H 7.933 7.933 7.302 0.631 RESID 148 (T): HA 4.523 4.523 4.171 0.352 RESID 148 (T): CA 61.027 61.027 64.017 -2.990 RESID 148 (T): CB 70.359 70.359 69.117 1.242 RESID 149 (G): CA 47.016 47.016 44.876 2.140 RESID 149 (G): H 8.458 8.458 8.030 0.428 RESID 150 (F): N 123.408 123.408 125.642 -2.234 RESID 150 (F): HA 4.555 4.555 4.742 -0.187 RESID 150 (F): CA 57.964 57.964 57.963 0.001 RESID 150 (F): CB 42.911 42.911 41.104 1.807 RESID 150 (F): H 9.331 9.331 8.780 0.551 RESID 151 (L): N 123.032 123.032 120.404 2.628 RESID 151 (L): HA 3.859 3.859 3.934 -0.075 RESID 151 (L): CA 58.454 58.454 58.639 -0.185 RESID 151 (L): CB 40.948 40.948 40.480 0.469 RESID 151 (L): H 8.470 8.470 7.989 0.481 RESID 152 (G): N 108.386 108.386 104.120 4.266 RESID 152 (G): CA 46.676 46.676 47.056 -0.380 RESID 152 (G): H 8.577 8.577 8.472 0.105 RESID 153 (Q): N 122.055 122.055 120.960 1.095 RESID 153 (Q): HA 3.532 3.532 3.519 0.013 RESID 153 (Q): CA 57.844 57.844 57.598 0.246 RESID 153 (Q): CB 26.442 26.442 27.289 -0.847 RESID 153 (Q): H 7.106 7.106 7.630 -0.524 RESID 154 (V): N 116.706 116.706 119.800 -3.094 RESID 154 (V): HA 2.428 2.428 3.443 -1.015 RESID 154 (V): CA 66.089 66.089 66.213 -0.125 RESID 154 (V): CB 31.463 31.463 30.775 0.688 RESID 154 (V): H 7.033 7.033 8.270 -1.237 RESID 155 (T): N 114.165 114.165 115.723 -1.558 RESID 155 (T): HA 3.317 3.317 3.466 -0.149 RESID 155 (T): CA 67.050 67.050 66.860 0.190 RESID 155 (T): CB 68.307 68.307 68.221 0.087 RESID 155 (T): H 7.860 7.860 7.954 -0.094 RESID 156 (R): N 119.890 119.890 121.422 -1.532 RESID 156 (R): HA 3.769 3.769 3.952 -0.183 RESID 156 (R): CA 58.769 58.769 58.715 0.054 RESID 156 (R): CB 28.693 28.693 29.349 -0.656 RESID 156 (R): H 7.019 7.019 7.752 -0.733 RESID 157 (F): N 118.242 118.242 118.815 -0.573 RESID 157 (F): HA 4.426 4.426 4.316 0.110 RESID 157 (F): CA 56.928 56.928 61.193 -4.265 RESID 157 (F): CB 35.794 35.794 37.878 -2.084 RESID 157 (F): H 8.030 8.030 8.177 -0.147 RESID 158 (V): N 118.961 118.961 119.534 -0.573 RESID 158 (V): HA 3.425 3.425 3.967 -0.542 RESID 158 (V): CA 67.288 67.288 67.529 -0.241 RESID 158 (V): CB 31.554 31.554 31.248 0.305 RESID 158 (V): H 7.607 7.607 8.208 -0.601 RESID 159 (V): N 119.773 119.773 120.829 -1.056 RESID 159 (V): HA 3.358 3.358 3.520 -0.162 RESID 159 (V): CA 67.570 67.570 67.201 0.369 RESID 159 (V): CB 32.355 32.355 31.342 1.013 RESID 159 (V): H 8.039 8.039 7.983 0.056 RESID 160 (D): N 118.382 118.382 120.353 -1.971 RESID 160 (D): HA 4.293 4.293 4.376 -0.083 RESID 160 (D): CA 57.567 57.567 58.172 -0.605 RESID 160 (D): CB 41.474 41.474 40.893 0.581 RESID 160 (D): H 8.752 8.752 8.402 0.350 RESID 161 (F): N 119.972 119.972 120.432 -0.460 RESID 161 (F): HA 4.175 4.175 4.230 -0.055 RESID 161 (F): CA 62.688 62.688 61.388 1.300 RESID 161 (F): CB 39.789 39.789 39.396 0.393 RESID 161 (F): H 8.558 8.558 8.302 0.256 RESID 162 (M): N 116.261 116.261 119.846 -3.585 RESID 162 (M): HA 3.702 3.702 3.995 -0.293 RESID 162 (M): CA 59.342 59.342 59.497 -0.155 RESID 162 (M): CB 32.081 32.081 32.849 -0.768 RESID 162 (M): H 8.597 8.597 8.803 -0.206 RESID 163 (L): N 119.069 119.069 114.900 4.169 RESID 163 (L): HA 3.952 3.952 4.077 -0.125 RESID 163 (L): CA 57.856 57.856 55.624 2.232 RESID 163 (L): CB 42.236 42.236 40.832 1.404 RESID 163 (L): H 8.291 8.291 7.666 0.625 RESID 164 (H): N 113.591 113.591 115.690 -2.099 RESID 164 (H): HA 4.430 4.430 4.717 -0.287 RESID 164 (H): CA 57.289 57.289 55.525 1.764 RESID 164 (H): CB 28.766 28.766 30.561 -1.795 RESID 164 (H): H 8.111 8.111 7.739 0.372 RESID 165 (H): N 115.730 115.730 117.726 -1.996 RESID 165 (H): HA 4.602 4.602 4.518 0.084 RESID 165 (H): CA 54.752 54.752 55.844 -1.092 RESID 165 (H): CB 26.766 26.766 30.432 -3.666 RESID 165 (H): H 7.789 7.789 7.599 0.190 RESID 166 (C): N 109.533 109.533 117.072 -7.539 RESID 166 (C): HA 4.274 4.274 4.031 0.243 RESID 166 (C): CA 61.452 61.452 59.906 1.546 RESID 166 (C): CB 25.215 25.215 26.759 -1.544 RESID 166 (C): H 7.761 7.761 8.387 -0.626 RESID 167 (I): N 119.980 119.980 119.896 0.084 RESID 167 (I): HA 3.563 3.563 3.864 -0.301 RESID 167 (I): CA 62.212 62.212 62.720 -0.508 RESID 167 (I): CB 35.969 35.969 36.502 -0.533 RESID 167 (I): H 7.574 7.574 7.552 0.022 RESID 168 (A): N 121.737 121.737 123.074 -1.337 RESID 168 (A): HA 3.775 3.775 3.884 -0.109 RESID 168 (A): CA 55.082 55.082 55.737 -0.655 RESID 168 (A): CB 16.505 16.505 18.313 -1.808 RESID 168 (A): H 7.935 7.935 7.597 0.338 RESID 169 (R): N 118.369 118.369 117.736 0.633 RESID 169 (R): HA 3.550 3.550 3.940 -0.390 RESID 169 (R): CA 59.581 59.581 59.161 0.420 RESID 169 (R): CB 29.380 29.380 29.597 -0.217 RESID 169 (R): H 7.936 7.936 8.459 -0.523 RESID 170 (W): N 121.173 121.173 121.807 -0.634 RESID 170 (W): HA 3.763 3.763 4.199 -0.436 RESID 170 (W): CA 62.080 62.080 61.560 0.520 RESID 170 (W): CB 29.423 29.423 28.999 0.424 RESID 170 (W): H 7.259 7.259 7.324 -0.065 RESID 171 (I): N 117.994 117.994 118.523 -0.529 RESID 171 (I): HA 2.864 2.864 3.010 -0.146 RESID 171 (I): CA 65.347 65.347 64.713 0.634 RESID 171 (I): CB 37.781 37.781 37.483 0.298 RESID 171 (I): H 8.074 8.074 8.147 -0.073 RESID 172 (A): N 123.588 123.588 120.982 2.606 RESID 172 (A): HA 3.506 3.506 3.902 -0.396 RESID 172 (A): CA 55.685 55.685 54.781 0.904 RESID 172 (A): CB 17.050 17.050 18.304 -1.254 RESID 172 (A): H 8.511 8.511 8.015 0.496 RESID 173 (Q): N 117.382 117.382 116.715 0.667 RESID 173 (Q): HA 3.854 3.854 3.964 -0.110 RESID 173 (Q): CA 57.904 57.904 57.758 0.146 RESID 173 (Q): CB 28.141 28.141 28.582 -0.441 RESID 173 (Q): H 7.898 7.898 7.559 0.339 RESID 174 (R): N 116.800 116.800 115.857 0.943 RESID 174 (R): HA 4.097 4.097 4.064 0.033 RESID 174 (R): CA 55.395 55.395 55.629 -0.234 RESID 174 (R): CB 29.652 29.652 30.094 -0.442 RESID 174 (R): H 6.984 6.984 7.397 -0.413 RESID 175 (G): N 104.194 104.194 106.046 -1.852 RESID 175 (G): CA 44.340 44.340 44.610 -0.270 RESID 175 (G): H 7.418 7.418 7.120 0.298 RESID 176 (G): N 107.629 107.629 107.563 0.066 RESID 176 (G): CA 43.501 43.501 44.916 -1.415 RESID 176 (G): H 8.072 8.072 7.637 0.435 RESID 177 (W): N 117.887 117.887 121.525 -3.638 RESID 177 (W): HA 4.476 4.476 4.760 -0.284 RESID 177 (W): CA 61.083 61.083 59.849 1.234 RESID 177 (W): CB 30.927 30.927 29.495 1.432 RESID 177 (W): H 8.218 8.218 8.861 -0.643 RESID 178 (V): N 112.929 112.929 118.286 -5.357 RESID 178 (V): HA 3.688 3.688 3.884 -0.196 RESID 178 (V): CA 64.680 64.680 64.419 0.261 RESID 178 (V): CB 31.057 31.057 31.065 -0.008 RESID 178 (V): H 8.284 8.284 7.984 0.300 RESID 179 (A): N 125.101 125.101 121.056 4.045 RESID 179 (A): HA 4.009 4.009 4.355 -0.346 RESID 179 (A): CA 54.344 54.344 53.141 1.203 RESID 179 (A): CB 18.555 18.555 18.903 -0.348 RESID 179 (A): H 7.670 7.670 7.763 -0.093 RESID 180 (A): N 119.081 119.081 122.167 -3.086 RESID 180 (A): HA 3.293 3.293 3.636 -0.343 RESID 180 (A): CA 52.783 52.783 53.925 -1.142 RESID 180 (A): CB 18.113 18.113 19.116 -1.003 RESID 180 (A): H 8.058 8.058 7.560 0.498 RESID 181 (L): N 114.169 114.169 115.130 -0.961 RESID 181 (L): HA 3.911 3.911 4.010 -0.099 RESID 181 (L): CA 56.128 56.128 56.780 -0.652 RESID 181 (L): CB 40.955 40.955 40.965 -0.010 RESID 181 (L): H 7.342 7.342 7.721 -0.379 RESID 182 (N): N 115.061 115.061 116.114 -1.053 RESID 182 (N): HA 4.743 4.743 4.670 0.073 RESID 182 (N): CA 52.508 52.508 53.113 -0.605 RESID 182 (N): CB 39.091 39.091 38.165 0.926 RESID 182 (N): H 7.289 7.289 8.127 -0.838 RESID 183 (L): N 119.889 119.889 119.047 0.842 RESID 183 (L): HA 4.125 4.125 4.606 -0.481 RESID 183 (L): CA 55.201 55.201 53.852 1.349 RESID 183 (L): CB 42.174 42.174 44.678 -2.504 RESID 183 (L): H 7.148 7.148 7.598 -0.450 RESID 184 (G): N 107.883 107.883 109.831 -1.948 RESID 184 (G): CA 45.256 45.256 46.645 -1.389 RESID 184 (G): H 8.486 8.486 8.533 -0.047 RESID 185 (N): N 118.093 118.093 123.692 -5.599 RESID 185 (N): HA 4.755 4.755 4.952 -0.197 RESID 185 (N): CA 52.812 52.812 52.437 0.375 RESID 185 (N): CB 39.297 39.297 39.356 -0.059 RESID 185 (N): H 8.074 8.074 8.474 -0.400 N HA C CA CB H RESID 20 (P): ----- -0.173 ----- 0.273 -0.276 ----- RESID 21 (S): 2.784 0.085 ----- 0.335 0.576 0.022 RESID 22 (A): 0.339 -0.147 ----- 0.433 -0.605 -0.268 RESID 23 (S): -1.437 -0.260 ----- 1.099 -1.577 -0.493 RESID 24 (E): 0.687 -0.331 ----- -0.311 0.677 -0.269 RESID 25 (E): -0.398 -0.149 ----- 0.739 0.817 -0.289 RESID 26 (Q): 1.097 -0.570 ----- 0.403 -0.238 0.014 RESID 27 (V): -2.772 0.111 ----- 0.510 0.582 -0.081 RESID 28 (A): -0.002 0.029 ----- 0.390 0.202 0.150 RESID 29 (Q): 0.601 -0.046 ----- 0.347 0.167 0.110 RESID 30 (D): 1.680 0.118 ----- -0.101 1.608 0.590 RESID 31 (T): -1.607 0.186 ----- 0.312 -0.450 -0.120 RESID 32 (E): -0.232 -0.263 ----- 1.244 0.399 -0.501 RESID 33 (E): -2.763 -0.061 ----- -0.495 -0.026 -0.350 RESID 34 (V): 0.147 -0.465 ----- 1.186 0.622 0.079 RESID 35 (F): -3.473 0.137 ----- -0.674 0.011 0.535 RESID 36 (R): -2.199 -0.432 ----- -0.471 -0.671 -0.102 RESID 37 (S): -3.211 -0.129 ----- -0.155 -0.117 -0.320 RESID 38 (Y): -1.722 -0.108 ----- 0.132 0.334 0.556 RESID 39 (V): -1.088 0.005 ----- 0.564 0.442 0.289 RESID 40 (F): -3.032 -0.263 ----- 0.216 0.220 -0.537 RESID 41 (Y): -1.345 0.032 ----- 2.974 -0.286 0.242 RESID 42 (R): 1.676 -0.084 ----- -1.499 -2.932 0.883 RESID 43 (H): 0.729 0.083 ----- 0.805 -1.698 0.483 RESID 44 (Q): -1.675 -0.038 ----- -0.614 1.085 -0.250 RESID 45 (Q): 0.999 -0.041 ----- -0.586 -0.190 0.212 RESID 46 (E): 0.936 -0.101 ----- -0.159 -0.056 0.292 RESID 47 (Q): 0.444 -0.235 ----- -0.699 0.484 -0.192 RESID 48 (E): -0.059 -0.103 ----- -0.467 -0.413 -0.182 RESID 49 (A): -0.458 -0.039 ----- 0.931 -0.680 0.014 RESID 50 (E): -0.666 0.216 ----- -0.620 1.139 -0.422 RESID 51 (G): 3.339 ----- ----- 0.878 ----- -0.234 RESID 52 (V): 5.252 -0.389 ----- 0.768 -1.093 0.048 RESID 53 (A): 1.917 -0.246 ----- 0.286 0.807 -0.320 RESID 54 (A): 1.318 0.190 ----- -1.053 -0.417 0.060 RESID 55 (P): ----- -0.073 ----- -0.242 -0.810 ----- RESID 56 (A): 0.924 -0.209 ----- ----- -1.489 0.194 RESID 57 (D): -2.676 -0.182 ----- -0.729 -0.199 -0.582 RESID 58 (P): ----- -0.469 ----- 1.013 0.219 ----- RESID 59 (E): ----- 0.093 ----- -0.607 -3.897 ----- RESID 60 (M): ----- -0.387 ----- -1.264 -1.055 -1.633 RESID 61 (V): -3.514 0.219 ----- -1.806 0.826 -1.165 RESID 62 (T): -3.761 0.269 ----- -5.141 -0.049 -0.609 RESID 63 (L): 4.508 -0.647 ----- 1.515 -0.382 -0.283 RESID 64 (P): ----- -0.187 ----- 0.324 0.362 ----- RESID 65 (L): -1.353 -0.188 ----- -0.798 0.166 0.068 RESID 66 (Q): -2.013 -0.547 ----- 0.032 -0.562 0.060 RESID 67 (P): ----- -0.379 ----- 0.676 -0.010 ----- RESID 68 (S): -1.254 -0.245 ----- -0.116 -0.313 -0.010 RESID 69 (S): 0.491 -0.330 ----- 0.258 -0.767 0.106 RESID 70 (T): 4.696 -0.231 ----- 1.538 -0.434 0.205 RESID 71 (M): -3.196 0.178 ----- -1.409 0.911 0.249 RESID 72 (G): 4.775 ----- ----- 0.256 ----- -0.397 RESID 73 (Q): 1.989 -0.548 ----- 1.291 -0.400 0.127 RESID 74 (V): 0.171 -0.340 ----- 1.362 -0.094 0.236 RESID 75 (G): -1.153 ----- ----- 0.870 ----- 0.385 RESID 76 (R): -0.865 -0.854 ----- -0.570 -0.136 0.217 RESID 77 (Q): -0.917 -0.182 ----- -0.417 -0.395 0.048 RESID 78 (L): -3.762 0.162 ----- -0.856 -0.622 0.037 RESID 79 (A): 0.449 -0.214 ----- -0.198 -0.250 -0.423 RESID 80 (I): -0.337 0.181 ----- -1.377 0.308 0.215 RESID 81 (I): ----- 0.131 ----- -0.410 0.160 -0.432 RESID 82 (G): ----- ----- ----- 1.112 ----- -0.424 RESID 83 (D): -3.171 -0.023 ----- 0.868 0.663 -0.540 RESID 84 (D): -2.842 -0.154 ----- 0.054 0.506 0.194 RESID 85 (I): 1.225 -0.069 ----- -0.984 0.322 -0.290 RESID 86 (N): -1.503 0.051 ----- -0.731 -1.198 0.031 RESID 87 (R): -0.811 -0.005 ----- 0.709 0.456 0.374 RESID 88 (R): -2.098 0.053 ----- -0.915 0.044 -0.607 RESID 89 (Y): 1.041 0.091 ----- 2.043 2.075 -0.356 RESID 90 (D): ----- 0.241 ----- 1.362 -0.175 0.800 RESID 91 (S): -0.745 0.045 ----- -0.628 -1.299 0.609 RESID 92 (E): 1.774 -0.021 ----- -0.123 0.381 -0.754 RESID 93 (F): ----- -0.326 ----- 0.321 -1.623 -0.214 RESID 94 (Q): -2.659 -0.131 ----- 0.266 -0.550 -0.168 RESID 95 (T): 0.263 -0.145 ----- 0.118 -0.502 -0.618 RESID 96 (M): 2.519 0.281 ----- 2.282 0.817 0.381 RESID 97 (L): -3.290 -0.084 ----- 0.310 -0.210 0.445 RESID 98 (Q): -0.399 -0.223 ----- 0.035 -0.851 -0.297 RESID 99 (H): -0.863 0.123 ----- 0.471 -1.524 -0.185 RESID 100 (L): 0.879 -0.174 ----- -0.060 0.013 0.395 RESID 101 (Q): -4.142 -0.160 ----- -0.018 1.091 -0.174 RESID 102 (P): ----- 0.294 ----- -0.863 -0.488 ----- RESID 103 (T): 6.384 -0.215 ----- -0.598 0.582 1.177 RESID 104 (A): -1.952 -0.891 ----- -0.062 -0.632 0.182 RESID 105 (E): -2.167 -0.078 ----- -0.130 0.145 -0.550 RESID 106 (N): -3.020 0.502 ----- -0.168 0.807 -0.497 RESID 107 (A): -2.546 -0.251 ----- 1.647 -0.694 0.851 RESID 108 (Y): 1.903 -0.816 ----- 0.876 0.126 0.756 RESID 109 (E): 2.600 -0.083 ----- 0.283 -0.152 0.664 RESID 110 (Y): 0.354 -0.067 ----- 0.204 -1.972 0.587 RESID 111 (F): -1.981 -0.364 ----- 1.004 0.239 0.422 RESID 112 (T): 1.848 0.043 ----- 0.738 -0.133 -0.044 RESID 113 (K): 1.700 -0.252 ----- 1.424 1.011 1.100 RESID 114 (I): 1.046 -0.437 ----- 2.409 1.462 0.173 RESID 115 (A): -1.998 -0.633 ----- -0.328 -0.870 0.137 RESID 116 (T): -2.167 -0.448 ----- 0.562 -0.121 -0.002 RESID 117 (S): 0.004 -0.133 ----- 0.519 -0.466 -0.666 RESID 118 (L): 0.137 -0.311 ----- 0.561 -0.668 0.220 RESID 119 (F): -3.070 -0.058 ----- 1.163 1.430 -1.495 RESID 120 (E): 3.041 -0.272 ----- 1.168 -0.510 -0.298 RESID 121 (S): -6.084 0.133 ----- -2.467 -0.612 -0.759 RESID 122 (G): 3.549 ----- ----- -0.756 ----- -0.630 RESID 123 (I): -1.008 -0.656 ----- 1.559 -1.131 -0.166 RESID 124 (N): -2.541 -0.632 ----- -0.288 -1.410 -1.362 RESID 125 (W): -3.559 -0.065 ----- 0.501 0.363 -0.244 RESID 126 (G): 1.276 ----- ----- 0.733 ----- 0.966 RESID 127 (R): -2.288 -0.205 ----- 0.509 1.344 0.353 RESID 128 (V): 0.687 -0.273 ----- 1.476 -0.582 -0.256 RESID 129 (V): -0.144 -0.137 ----- 0.812 -0.672 0.777 RESID 130 (A): 0.250 0.030 ----- -0.286 -0.955 0.825 RESID 131 (L): 0.634 -0.603 ----- -0.343 -1.550 -0.117 RESID 132 (L): 1.768 -0.390 ----- 1.095 -1.922 0.426 RESID 133 (G): -1.279 ----- ----- 0.715 ----- 0.360 RESID 134 (F): 2.220 0.248 ----- 1.372 0.386 0.164 RESID 135 (G): -2.668 ----- ----- 0.554 ----- 1.075 RESID 136 (Y): -1.824 -0.232 ----- -0.049 -0.349 0.708 RESID 137 (R): -2.534 -0.527 ----- -0.838 -0.719 0.891 RESID 138 (L): 2.644 -0.314 ----- 0.457 0.136 0.722 RESID 139 (A): -2.170 -0.349 ----- -0.111 -0.474 0.263 RESID 140 (L): 0.181 -0.119 ----- 0.004 0.305 0.055 RESID 141 (H): -0.249 -0.121 ----- 0.819 1.312 -0.261 RESID 142 (V): -3.263 -0.250 ----- 3.457 -2.485 0.687 RESID 143 (Y): 2.081 0.257 ----- 0.558 0.068 -0.089 RESID 144 (Q): 0.974 -0.257 ----- -0.482 -0.392 0.169 RESID 145 (H): -1.153 -0.058 ----- -0.837 -2.892 0.054 RESID 146 (G): -1.039 ----- ----- 1.011 ----- -0.207 RESID 147 (L): 0.203 -0.178 ----- 0.642 -2.485 0.631 RESID 148 (T): ----- 0.352 ----- -2.990 1.242 ----- RESID 149 (G): ----- ----- ----- 2.140 ----- 0.428 RESID 150 (F): -2.234 -0.187 ----- 0.001 1.807 0.551 RESID 151 (L): 2.628 -0.075 ----- -0.185 0.469 0.481 RESID 152 (G): 4.266 ----- ----- -0.380 ----- 0.105 RESID 153 (Q): 1.095 0.013 ----- 0.246 -0.847 -0.524 RESID 154 (V): -3.094 -1.015 ----- -0.125 0.688 -1.237 RESID 155 (T): -1.558 -0.149 ----- 0.190 0.087 -0.094 RESID 156 (R): -1.532 -0.183 ----- 0.054 -0.656 -0.733 RESID 157 (F): -0.573 0.110 ----- -4.265 -2.084 -0.147 RESID 158 (V): -0.573 -0.542 ----- -0.241 0.305 -0.601 RESID 159 (V): -1.056 -0.162 ----- 0.369 1.013 0.056 RESID 160 (D): -1.971 -0.083 ----- -0.605 0.581 0.350 RESID 161 (F): -0.460 -0.055 ----- 1.300 0.393 0.256 RESID 162 (M): -3.585 -0.293 ----- -0.155 -0.768 -0.206 RESID 163 (L): 4.169 -0.125 ----- 2.232 1.404 0.625 RESID 164 (H): -2.099 -0.287 ----- 1.764 -1.795 0.372 RESID 165 (H): -1.996 0.084 ----- -1.092 -3.666 0.190 RESID 166 (C): -7.539 0.243 ----- 1.546 -1.544 -0.626 RESID 167 (I): 0.084 -0.301 ----- -0.508 -0.533 0.022 RESID 168 (A): -1.337 -0.109 ----- -0.655 -1.808 0.338 RESID 169 (R): 0.633 -0.390 ----- 0.420 -0.217 -0.523 RESID 170 (W): -0.634 -0.436 ----- 0.520 0.424 -0.065 RESID 171 (I): -0.529 -0.146 ----- 0.634 0.298 -0.073 RESID 172 (A): 2.606 -0.396 ----- 0.904 -1.254 0.496 RESID 173 (Q): 0.667 -0.110 ----- 0.146 -0.441 0.339 RESID 174 (R): 0.943 0.033 ----- -0.234 -0.442 -0.413 RESID 175 (G): -1.852 ----- ----- -0.270 ----- 0.298 RESID 176 (G): 0.066 ----- ----- -1.415 ----- 0.435 RESID 177 (W): -3.638 -0.284 ----- 1.234 1.432 -0.643 RESID 178 (V): -5.357 -0.196 ----- 0.261 -0.008 0.300 RESID 179 (A): 4.045 -0.346 ----- 1.203 -0.348 -0.093 RESID 180 (A): -3.086 -0.343 ----- -1.142 -1.003 0.498 RESID 181 (L): -0.961 -0.099 ----- -0.652 -0.010 -0.379 RESID 182 (N): -1.053 0.073 ----- -0.605 0.926 -0.838 RESID 183 (L): 0.842 -0.481 ----- 1.349 -2.504 -0.450 RESID 184 (G): -1.948 ----- ----- -1.389 ----- -0.047 RESID 185 (N): -5.599 -0.197 ----- 0.375 -0.059 -0.400 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 153 Average Difference: 0.480 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 181 Average Difference: 0.116 +/- 0.296 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: 1.103 ppm Count: 166 Average Difference: -0.156 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 153 Average Difference: 0.235 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 159 Average Difference: -0.006 +/- 0.501 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 19 (L): N 122.834 122.834 122.855 -0.021 RESID 19 (L): HA 4.523 4.523 4.770 -0.247 RESID 19 (L): CA 52.690 52.690 53.040 -0.350 RESID 19 (L): CB 41.808 41.808 42.038 -0.230 RESID 19 (L): H 8.080 8.080 8.014 0.066 RESID 20 (P): HA 4.353 4.353 4.544 -0.191 RESID 20 (P): CA 62.826 62.826 62.170 0.656 RESID 20 (P): CB 31.969 31.969 32.182 -0.213 RESID 21 (S): N 116.268 116.268 114.910 1.358 RESID 21 (S): HA 4.249 4.249 4.300 -0.051 RESID 21 (S): CA 58.338 58.338 59.202 -0.864 RESID 21 (S): CB 63.856 63.856 63.458 0.398 RESID 21 (S): H 8.246 8.246 8.140 0.106 RESID 22 (A): N 125.246 125.246 127.834 -2.588 RESID 22 (A): HA 4.405 4.405 4.606 -0.201 RESID 22 (A): CA 52.086 52.086 51.459 0.627 RESID 22 (A): CB 19.582 19.582 20.565 -0.983 RESID 22 (A): H 8.192 8.192 8.465 -0.273 RESID 23 (S): N 114.236 114.236 114.384 -0.148 RESID 23 (S): HA 4.469 4.469 4.665 -0.196 RESID 23 (S): CA 57.386 57.386 56.807 0.579 RESID 23 (S): CB 64.582 64.582 65.970 -1.388 RESID 23 (S): H 8.081 8.081 8.132 -0.051 RESID 24 (E): N 124.005 124.005 123.430 0.575 RESID 24 (E): HA 3.534 3.534 3.941 -0.407 RESID 24 (E): CA 59.772 59.772 60.526 -0.754 RESID 24 (E): CB 29.798 29.798 29.518 0.280 RESID 24 (E): H 8.702 8.702 9.005 -0.303 RESID 25 (E): N 118.390 118.390 116.851 1.539 RESID 25 (E): HA 3.796 3.796 3.962 -0.166 RESID 25 (E): CA 59.939 59.939 59.486 0.453 RESID 25 (E): CB 29.217 29.217 29.057 0.160 RESID 25 (E): H 8.559 8.559 8.833 -0.274 RESID 26 (Q): N 120.776 120.776 118.854 1.922 RESID 26 (Q): HA 3.916 3.916 4.204 -0.288 RESID 26 (Q): CA 58.343 58.343 58.365 -0.022 RESID 26 (Q): CB 28.119 28.119 27.800 0.319 RESID 26 (Q): H 7.764 7.764 7.695 0.069 RESID 27 (V): N 118.723 118.723 122.176 -3.453 RESID 27 (V): HA 3.933 3.933 3.801 0.132 RESID 27 (V): CA 66.285 66.285 66.685 -0.400 RESID 27 (V): CB 31.596 31.596 31.106 0.490 RESID 27 (V): H 8.062 8.062 8.268 -0.206 RESID 28 (A): N 122.902 122.902 121.524 1.378 RESID 28 (A): HA 4.026 4.026 4.006 0.020 RESID 28 (A): CA 56.178 56.178 55.322 0.856 RESID 28 (A): CB 18.463 18.463 18.204 0.259 RESID 28 (A): H 8.412 8.412 8.049 0.363 RESID 29 (Q): N 117.996 117.996 118.230 -0.234 RESID 29 (Q): HA 4.084 4.084 3.888 0.196 RESID 29 (Q): CA 59.063 59.063 59.057 0.006 RESID 29 (Q): CB 28.452 28.452 28.601 -0.149 RESID 29 (Q): H 7.900 7.900 7.872 0.028 RESID 30 (D): N 121.907 121.907 118.506 3.401 RESID 30 (D): HA 4.521 4.521 4.267 0.254 RESID 30 (D): CA 57.038 57.038 56.966 0.072 RESID 30 (D): CB 41.939 41.939 40.094 1.845 RESID 30 (D): H 8.888 8.888 8.239 0.649 RESID 31 (T): N 114.861 114.861 116.774 -1.913 RESID 31 (T): HA 3.493 3.493 3.594 -0.101 RESID 31 (T): CA 66.946 66.946 67.167 -0.221 RESID 31 (T): CB 68.523 68.523 68.899 -0.376 RESID 31 (T): H 8.069 8.069 8.190 -0.121 RESID 32 (E): N 120.848 120.848 120.814 0.034 RESID 32 (E): HA 3.597 3.597 3.971 -0.374 RESID 32 (E): CA 60.899 60.899 59.236 1.663 RESID 32 (E): CB 28.963 28.963 28.806 0.157 RESID 32 (E): H 7.578 7.578 7.811 -0.233 RESID 33 (E): N 117.741 117.741 120.013 -2.272 RESID 33 (E): HA 3.938 3.938 4.071 -0.133 RESID 33 (E): CA 58.768 58.768 58.904 -0.136 RESID 33 (E): CB 29.708 29.708 29.469 0.239 RESID 33 (E): H 7.446 7.446 7.843 -0.397 RESID 34 (V): N 120.239 120.239 119.781 0.458 RESID 34 (V): HA 3.108 3.108 3.601 -0.493 RESID 34 (V): CA 66.979 66.979 66.318 0.661 RESID 34 (V): CB 31.884 31.884 30.887 0.997 RESID 34 (V): H 7.792 7.792 8.135 -0.343 RESID 35 (F): N 117.559 117.559 120.815 -3.256 RESID 35 (F): HA 4.209 4.209 4.063 0.146 RESID 35 (F): CA 61.592 61.592 62.144 -0.552 RESID 35 (F): CB 39.066 39.066 38.995 0.071 RESID 35 (F): H 8.895 8.895 8.300 0.595 RESID 36 (R): N 116.705 116.705 119.174 -2.469 RESID 36 (R): HA 3.555 3.555 3.977 -0.422 RESID 36 (R): CA 59.906 59.906 59.877 0.029 RESID 36 (R): CB 29.654 29.654 30.202 -0.548 RESID 36 (R): H 8.182 8.182 8.293 -0.111 RESID 37 (S): N 112.628 112.628 114.888 -2.260 RESID 37 (S): HA 4.122 4.122 4.262 -0.140 RESID 37 (S): CA 61.258 61.258 61.357 -0.099 RESID 37 (S): CB 63.089 63.089 63.136 -0.047 RESID 37 (S): H 7.845 7.845 8.268 -0.423 RESID 38 (Y): N 122.458 122.458 124.522 -2.064 RESID 38 (Y): HA 3.927 3.927 4.009 -0.082 RESID 38 (Y): CA 62.006 62.006 61.783 0.223 RESID 38 (Y): CB 38.892 38.892 38.306 0.586 RESID 38 (Y): H 8.793 8.793 8.077 0.716 RESID 39 (V): N 115.951 115.951 118.941 -2.990 RESID 39 (V): HA 3.209 3.209 2.883 0.326 RESID 39 (V): CA 65.982 65.982 65.239 0.743 RESID 39 (V): CB 30.884 30.884 31.025 -0.141 RESID 39 (V): H 8.348 8.348 7.782 0.566 RESID 40 (F): N 119.608 119.608 120.899 -1.291 RESID 40 (F): HA 3.915 3.915 4.062 -0.147 RESID 40 (F): CA 61.651 61.651 61.263 0.388 RESID 40 (F): CB 39.411 39.411 39.003 0.408 RESID 40 (F): H 7.596 7.596 8.117 -0.521 RESID 41 (Y): N 117.686 117.686 119.261 -1.575 RESID 41 (Y): HA 3.818 3.818 3.915 -0.097 RESID 41 (Y): CA 63.446 63.446 60.736 2.711 RESID 41 (Y): CB 37.528 37.528 38.131 -0.603 RESID 41 (Y): H 8.578 8.578 8.199 0.379 RESID 42 (R): N 121.382 121.382 118.699 2.683 RESID 42 (R): HA 3.581 3.581 3.809 -0.228 RESID 42 (R): CA 57.999 57.999 59.395 -1.396 RESID 42 (R): CB 26.992 26.992 29.640 -2.648 RESID 42 (R): H 8.784 8.784 7.894 0.890 RESID 43 (H): N 118.684 118.684 119.839 -1.155 RESID 43 (H): HA 4.291 4.291 4.507 -0.216 RESID 43 (H): CA 60.041 60.041 57.233 2.808 RESID 43 (H): CB 27.938 27.938 29.231 -1.293 RESID 43 (H): H 8.268 8.268 8.160 0.108 RESID 44 (Q): N 117.841 117.841 118.974 -1.133 RESID 44 (Q): HA 3.638 3.638 3.748 -0.110 RESID 44 (Q): CA 58.681 58.681 59.343 -0.662 RESID 44 (Q): CB 28.977 28.977 28.259 0.718 RESID 44 (Q): H 7.722 7.722 7.799 -0.077 RESID 45 (Q): N 117.756 117.756 116.598 1.158 RESID 45 (Q): HA 3.932 3.932 3.969 -0.037 RESID 45 (Q): CA 57.923 57.923 58.397 -0.474 RESID 45 (Q): CB 28.039 28.039 28.494 -0.455 RESID 45 (Q): H 7.808 7.808 7.566 0.242 RESID 46 (E): N 119.876 119.876 119.109 0.767 RESID 46 (E): HA 3.951 3.951 4.057 -0.106 RESID 46 (E): CA 58.956 58.956 58.718 0.238 RESID 46 (E): CB 29.166 29.166 29.376 -0.210 RESID 46 (E): H 7.781 7.781 7.465 0.316 RESID 47 (Q): N 118.282 118.282 117.604 0.678 RESID 47 (Q): HA 3.800 3.800 4.185 -0.385 RESID 47 (Q): CA 57.892 57.892 58.037 -0.145 RESID 47 (Q): CB 28.662 28.662 28.282 0.380 RESID 47 (Q): H 7.775 7.775 7.700 0.075 RESID 48 (E): N 118.519 118.519 115.666 2.853 RESID 48 (E): HA 4.009 4.009 4.091 -0.082 RESID 48 (E): CA 57.586 57.586 58.012 -0.426 RESID 48 (E): CB 28.922 28.922 29.099 -0.177 RESID 48 (E): H 7.721 7.721 7.819 -0.098 RESID 49 (A): N 121.657 121.657 121.351 0.306 RESID 49 (A): HA 4.140 4.140 4.282 -0.142 RESID 49 (A): CA 53.389 53.389 53.298 0.091 RESID 49 (A): CB 19.111 19.111 20.103 -0.992 RESID 49 (A): H 7.675 7.675 7.685 -0.010 RESID 50 (E): N 116.803 116.803 114.507 2.296 RESID 50 (E): HA 4.182 4.182 4.488 -0.306 RESID 50 (E): CA 56.420 56.420 55.234 1.186 RESID 50 (E): CB 29.798 29.798 33.387 -3.589 RESID 50 (E): H 8.106 8.106 8.193 -0.087 RESID 51 (G): N 109.812 109.812 107.808 2.004 RESID 51 (G): CA 45.739 45.739 45.218 0.521 RESID 51 (G): H 8.060 8.060 8.528 -0.468 RESID 52 (V): N 118.668 118.668 115.662 3.006 RESID 52 (V): HA 4.001 4.001 4.410 -0.409 RESID 52 (V): CA 62.175 62.175 61.128 1.047 RESID 52 (V): CB 32.294 32.294 33.380 -1.086 RESID 52 (V): H 7.718 7.718 7.329 0.389 RESID 53 (A): N 125.624 125.624 124.054 1.570 RESID 53 (A): HA 4.220 4.220 3.983 0.237 RESID 53 (A): CA 51.869 51.869 52.335 -0.466 RESID 53 (A): CB 19.065 19.065 17.867 1.198 RESID 53 (A): H 8.073 8.073 8.644 -0.571 RESID 54 (A): N 123.638 123.638 121.549 2.089 RESID 54 (A): HA 4.472 4.472 4.521 -0.049 RESID 54 (A): CA 49.869 49.869 50.103 -0.235 RESID 54 (A): CB 18.488 18.488 19.399 -0.911 RESID 54 (A): H 7.718 7.718 7.968 -0.250 RESID 55 (P): HA 4.292 4.292 4.794 -0.502 RESID 55 (P): CA 62.966 62.966 62.790 0.176 RESID 55 (P): CB 31.754 31.754 32.781 -1.026 RESID 56 (A): N 124.218 124.218 124.923 -0.705 RESID 56 (A): HA 4.220 4.220 4.440 -0.220 RESID 56 (A): CB 19.119 19.119 20.538 -1.419 RESID 56 (A): H 8.259 8.259 8.293 -0.034 RESID 57 (D): N 120.884 120.884 122.000 -1.116 RESID 57 (D): HA 4.572 4.572 5.010 -0.438 RESID 57 (D): CA 52.742 52.742 52.900 -0.158 RESID 57 (D): CB 41.642 41.642 43.190 -1.548 RESID 57 (D): H 7.829 7.829 8.308 -0.479 RESID 58 (P): HA 4.052 4.052 4.549 -0.497 RESID 58 (P): CA 64.128 64.128 63.397 0.731 RESID 58 (P): CB 31.989 31.989 32.843 -0.854 RESID 59 (E): HA 4.549 4.549 4.331 0.218 RESID 59 (E): CA 54.266 54.266 56.445 -2.179 RESID 59 (E): CB 29.285 29.285 32.783 -3.498 RESID 60 (M): HA 3.846 3.846 4.415 -0.569 RESID 60 (M): CA 57.219 57.219 57.686 -0.467 RESID 60 (M): CB 31.894 31.894 32.773 -0.879 RESID 60 (M): H 7.070 7.070 8.769 -1.699 RESID 61 (V): N 113.014 113.014 115.695 -2.681 RESID 61 (V): HA 4.051 4.051 4.086 -0.035 RESID 61 (V): CA 62.799 62.799 63.392 -0.593 RESID 61 (V): CB 31.993 31.993 32.606 -0.613 RESID 61 (V): H 6.833 6.833 8.349 -1.516 RESID 62 (T): N 110.188 110.188 111.715 -1.527 RESID 62 (T): HA 4.230 4.230 3.978 0.252 RESID 62 (T): CA 60.947 60.947 65.468 -4.521 RESID 62 (T): CB 69.192 69.192 67.882 1.310 RESID 62 (T): H 7.101 7.101 8.017 -0.916 RESID 63 (L): N 125.158 125.158 124.071 1.087 RESID 63 (L): HA 4.205 4.205 4.874 -0.669 RESID 63 (L): CA 52.688 52.688 51.477 1.211 RESID 63 (L): CB 42.252 42.252 42.953 -0.701 RESID 63 (L): H 7.079 7.079 8.094 -1.015 RESID 64 (P): HA 4.282 4.282 4.433 -0.151 RESID 64 (P): CA 62.613 62.613 62.538 0.075 RESID 64 (P): CB 30.705 30.705 29.982 0.723 RESID 65 (L): N 122.384 122.384 122.856 -0.472 RESID 65 (L): HA 4.234 4.234 4.323 -0.089 RESID 65 (L): CA 54.499 54.499 55.019 -0.520 RESID 65 (L): CB 43.438 43.438 43.577 -0.139 RESID 65 (L): H 7.653 7.653 7.716 -0.063 RESID 66 (Q): N 121.802 121.802 121.368 0.434 RESID 66 (Q): HA 4.209 4.209 4.740 -0.531 RESID 66 (Q): CA 52.783 52.783 52.808 -0.025 RESID 66 (Q): CB 28.136 28.136 28.497 -0.361 RESID 66 (Q): H 8.634 8.634 8.631 0.003 RESID 67 (P): HA 4.139 4.139 4.453 -0.314 RESID 67 (P): CA 64.488 64.488 63.774 0.714 RESID 67 (P): CB 32.003 32.003 31.968 0.035 RESID 68 (S): N 111.024 111.024 112.376 -1.352 RESID 68 (S): HA 4.313 4.313 4.547 -0.234 RESID 68 (S): CA 57.991 57.991 58.090 -0.099 RESID 68 (S): CB 63.252 63.252 63.253 -0.001 RESID 68 (S): H 8.119 8.119 8.210 -0.091 RESID 69 (S): N 117.598 117.598 117.284 0.314 RESID 69 (S): HA 4.440 4.440 4.785 -0.345 RESID 69 (S): CA 57.518 57.518 57.427 0.091 RESID 69 (S): CB 64.587 64.587 64.825 -0.238 RESID 69 (S): H 7.723 7.723 7.590 0.133 RESID 70 (T): N 121.887 121.887 117.067 4.820 RESID 70 (T): HA 3.873 3.873 4.017 -0.144 RESID 70 (T): CA 66.723 66.723 65.818 0.905 RESID 70 (T): CB 68.385 68.385 68.801 -0.416 RESID 70 (T): H 8.827 8.827 8.827 -0.000 RESID 71 (M): N 117.344 117.344 120.657 -3.313 RESID 71 (M): HA 4.469 4.469 4.086 0.383 RESID 71 (M): CA 56.260 56.260 59.466 -3.206 RESID 71 (M): CB 31.696 31.696 31.689 0.007 RESID 71 (M): H 8.454 8.454 8.020 0.434 RESID 72 (G): N 108.884 108.884 103.574 5.310 RESID 72 (G): CA 46.884 46.884 46.786 0.098 RESID 72 (G): H 7.979 7.979 7.855 0.124 RESID 73 (Q): N 121.522 121.522 120.643 0.879 RESID 73 (Q): HA 3.857 3.857 4.267 -0.410 RESID 73 (Q): CA 58.220 58.220 57.539 0.681 RESID 73 (Q): CB 28.309 28.309 28.166 0.143 RESID 73 (Q): H 7.859 7.859 7.558 0.301 RESID 74 (V): N 121.291 121.291 120.218 1.073 RESID 74 (V): HA 3.359 3.359 3.662 -0.303 RESID 74 (V): CA 67.150 67.150 66.984 0.167 RESID 74 (V): CB 31.249 31.249 31.101 0.148 RESID 74 (V): H 8.155 8.155 7.776 0.379 RESID 75 (G): N 105.037 105.037 106.022 -0.985 RESID 75 (G): CA 48.385 48.385 47.155 1.230 RESID 75 (G): H 8.154 8.154 7.733 0.421 RESID 76 (R): N 119.292 119.292 121.379 -2.087 RESID 76 (R): HA 3.320 3.320 4.085 -0.765 RESID 76 (R): CA 59.540 59.540 59.636 -0.096 RESID 76 (R): CB 30.130 30.130 30.240 -0.110 RESID 76 (R): H 7.512 7.512 7.367 0.145 RESID 77 (Q): N 118.008 118.008 119.030 -1.022 RESID 77 (Q): HA 3.951 3.951 4.114 -0.163 RESID 77 (Q): CA 58.337 58.337 58.733 -0.395 RESID 77 (Q): CB 27.512 27.512 28.252 -0.740 RESID 77 (Q): H 7.852 7.852 7.569 0.283 RESID 78 (L): N 116.018 116.018 119.902 -3.884 RESID 78 (L): HA 4.078 4.078 3.948 0.130 RESID 78 (L): CA 57.391 57.391 58.136 -0.746 RESID 78 (L): CB 40.999 40.999 41.695 -0.696 RESID 78 (L): H 8.412 8.412 8.348 0.064 RESID 79 (A): N 120.914 120.914 120.198 0.716 RESID 79 (A): HA 3.896 3.896 4.053 -0.157 RESID 79 (A): CA 54.789 54.789 54.812 -0.023 RESID 79 (A): CB 17.880 17.880 18.281 -0.401 RESID 79 (A): H 7.789 7.789 8.397 -0.608 RESID 80 (I): N 117.984 117.984 118.505 -0.521 RESID 80 (I): HA 3.895 3.895 3.787 0.108 RESID 80 (I): CA 63.576 63.576 64.939 -1.363 RESID 80 (I): CB 38.607 38.607 38.466 0.141 RESID 80 (I): H 7.690 7.690 7.511 0.179 RESID 81 (I): HA 3.984 3.984 3.980 0.004 RESID 81 (I): CA 63.608 63.608 63.999 -0.391 RESID 81 (I): CB 37.587 37.587 37.525 0.062 RESID 81 (I): H 7.910 7.910 8.050 -0.140 RESID 82 (G): CA 45.566 45.566 45.093 0.473 RESID 82 (G): H 7.765 7.765 8.297 -0.532 RESID 83 (D): N 119.914 119.914 123.170 -3.256 RESID 83 (D): HA 4.332 4.332 4.360 -0.028 RESID 83 (D): CA 58.161 58.161 58.148 0.013 RESID 83 (D): CB 41.771 41.771 40.940 0.831 RESID 83 (D): H 7.400 7.400 7.607 -0.207 RESID 84 (D): N 116.566 116.566 119.104 -2.538 RESID 84 (D): HA 4.200 4.200 4.427 -0.227 RESID 84 (D): CA 57.270 57.270 57.652 -0.382 RESID 84 (D): CB 40.593 40.593 40.848 -0.255 RESID 84 (D): H 8.523 8.523 8.059 0.464 RESID 85 (I): N 120.454 120.454 119.131 1.323 RESID 85 (I): HA 3.753 3.753 3.851 -0.098 RESID 85 (I): CA 63.782 63.782 64.674 -0.892 RESID 85 (I): CB 37.546 37.546 37.122 0.424 RESID 85 (I): H 7.707 7.707 8.194 -0.487 RESID 86 (N): N 118.583 118.583 118.962 -0.379 RESID 86 (N): HA 4.472 4.472 4.549 -0.077 RESID 86 (N): CA 56.087 56.087 56.215 -0.128 RESID 86 (N): CB 37.614 37.614 38.138 -0.524 RESID 86 (N): H 8.440 8.440 8.342 0.098 RESID 87 (R): N 117.819 117.819 119.715 -1.896 RESID 87 (R): HA 4.043 4.043 3.993 0.050 RESID 87 (R): CA 59.035 59.035 58.788 0.247 RESID 87 (R): CB 29.845 29.845 29.695 0.150 RESID 87 (R): H 8.214 8.214 7.994 0.220 RESID 88 (R): N 117.971 117.971 118.094 -0.123 RESID 88 (R): HA 3.965 3.965 3.978 -0.013 RESID 88 (R): CA 58.161 58.161 58.983 -0.822 RESID 88 (R): CB 30.376 30.376 30.680 -0.304 RESID 88 (R): H 7.438 7.438 7.998 -0.560 RESID 89 (Y): N 114.591 114.591 114.192 0.399 RESID 89 (Y): HA 4.753 4.753 4.630 0.123 RESID 89 (Y): CA 59.481 59.481 59.486 -0.005 RESID 89 (Y): CB 39.610 39.610 39.684 -0.074 RESID 89 (Y): H 7.635 7.635 8.175 -0.540 RESID 90 (D): HA 4.820 4.820 4.267 0.553 RESID 90 (D): CA 58.200 58.200 56.904 1.296 RESID 90 (D): CB 41.407 41.407 40.614 0.793 RESID 90 (D): H 8.282 8.282 7.995 0.287 RESID 91 (S): N 115.266 115.266 114.930 0.336 RESID 91 (S): HA 4.170 4.170 4.211 -0.041 RESID 91 (S): CA 61.780 61.780 61.700 0.080 RESID 91 (S): CB 61.891 61.891 63.063 -1.172 RESID 91 (S): H 8.717 8.717 8.350 0.367 RESID 92 (E): N 122.093 122.093 121.887 0.206 RESID 92 (E): HA 4.056 4.056 4.139 -0.083 RESID 92 (E): CA 58.928 58.928 58.595 0.333 RESID 92 (E): CB 29.796 29.796 29.181 0.615 RESID 92 (E): H 8.025 8.025 7.925 0.100 RESID 93 (F): HA 4.171 4.171 4.078 0.093 RESID 93 (F): CA 60.704 60.704 61.263 -0.559 RESID 93 (F): CB 38.780 38.780 39.181 -0.401 RESID 93 (F): H 7.801 7.801 7.826 -0.025 RESID 94 (Q): N 118.578 118.578 118.337 0.241 RESID 94 (Q): HA 3.847 3.847 3.816 0.031 RESID 94 (Q): CA 59.981 59.981 59.279 0.702 RESID 94 (Q): CB 28.415 28.415 28.459 -0.044 RESID 94 (Q): H 8.609 8.609 8.040 0.569 RESID 95 (T): N 116.128 116.128 116.519 -0.391 RESID 95 (T): HA 3.811 3.811 3.899 -0.088 RESID 95 (T): CA 66.391 66.391 66.094 0.298 RESID 95 (T): CB 68.361 68.361 68.719 -0.358 RESID 95 (T): H 7.826 7.826 7.775 0.051 RESID 96 (M): N 120.474 120.474 118.201 2.273 RESID 96 (M): HA 3.933 3.933 3.466 0.467 RESID 96 (M): CA 59.949 59.949 58.020 1.929 RESID 96 (M): CB 33.087 33.087 32.031 1.056 RESID 96 (M): H 7.728 7.728 7.280 0.448 RESID 97 (L): N 118.904 118.904 120.746 -1.842 RESID 97 (L): HA 3.604 3.604 3.746 -0.142 RESID 97 (L): CA 57.771 57.771 57.690 0.081 RESID 97 (L): CB 40.836 40.836 40.474 0.362 RESID 97 (L): H 8.112 8.112 7.732 0.380 RESID 98 (Q): N 116.798 116.798 116.527 0.271 RESID 98 (Q): HA 4.003 4.003 4.020 -0.017 RESID 98 (Q): CA 58.337 58.337 58.145 0.192 RESID 98 (Q): CB 27.659 27.659 28.666 -1.007 RESID 98 (Q): H 7.754 7.754 7.742 0.012 RESID 99 (H): N 115.943 115.943 117.048 -1.105 RESID 99 (H): HA 4.442 4.442 4.357 0.085 RESID 99 (H): CA 57.025 57.025 57.340 -0.315 RESID 99 (H): CB 28.848 28.848 29.935 -1.087 RESID 99 (H): H 7.504 7.504 7.474 0.030 RESID 100 (L): N 121.347 121.347 119.821 1.526 RESID 100 (L): HA 3.803 3.803 3.943 -0.140 RESID 100 (L): CA 56.801 56.801 56.968 -0.167 RESID 100 (L): CB 42.563 42.563 42.629 -0.066 RESID 100 (L): H 8.013 8.013 7.577 0.436 RESID 101 (Q): N 110.029 110.029 114.813 -4.784 RESID 101 (Q): HA 4.003 4.003 4.137 -0.134 RESID 101 (Q): CA 55.685 55.685 55.670 0.015 RESID 101 (Q): CB 27.301 27.301 26.869 0.432 RESID 101 (Q): H 7.763 7.763 7.744 0.019 RESID 102 (P): HA 4.926 4.926 4.196 0.730 RESID 102 (P): CA 62.372 62.372 62.757 -0.385 RESID 102 (P): CB 31.963 31.963 32.502 -0.539 RESID 103 (T): N 114.119 114.119 106.539 7.580 RESID 103 (T): HA 4.420 4.420 4.526 -0.106 RESID 103 (T): CA 58.716 58.716 59.348 -0.632 RESID 103 (T): CB 72.929 72.929 72.088 0.841 RESID 103 (T): H 9.386 9.386 8.060 1.326 RESID 104 (A): N 120.374 120.374 121.969 -1.595 RESID 104 (A): HA 3.737 3.737 4.043 -0.306 RESID 104 (A): CA 54.782 54.782 54.513 0.269 RESID 104 (A): CB 18.050 18.050 17.954 0.096 RESID 104 (A): H 8.723 8.723 8.411 0.312 RESID 105 (E): N 113.834 113.834 115.789 -1.955 RESID 105 (E): HA 4.122 4.122 4.264 -0.142 RESID 105 (E): CA 58.707 58.707 58.848 -0.141 RESID 105 (E): CB 29.445 29.445 29.326 0.119 RESID 105 (E): H 7.969 7.969 8.383 -0.414 RESID 106 (N): N 114.135 114.135 117.693 -3.558 RESID 106 (N): HA 4.781 4.781 4.342 0.439 RESID 106 (N): CA 52.222 52.222 52.742 -0.520 RESID 106 (N): CB 38.983 38.983 38.864 0.119 RESID 106 (N): H 7.151 7.151 7.832 -0.681 RESID 107 (A): N 121.280 121.280 123.362 -2.082 RESID 107 (A): HA 3.858 3.858 4.065 -0.207 RESID 107 (A): CA 56.988 56.988 55.619 1.369 RESID 107 (A): CB 18.278 18.278 18.718 -0.440 RESID 107 (A): H 7.940 7.940 8.039 -0.099 RESID 108 (Y): N 117.339 117.339 115.802 1.537 RESID 108 (Y): HA 3.048 3.048 3.965 -0.917 RESID 108 (Y): CA 60.578 60.578 60.207 0.371 RESID 108 (Y): CB 36.804 36.804 36.950 -0.146 RESID 108 (Y): H 8.783 8.783 8.013 0.770 RESID 109 (E): N 123.316 123.316 120.799 2.517 RESID 109 (E): HA 3.681 3.681 3.746 -0.065 RESID 109 (E): CA 59.152 59.152 58.709 0.443 RESID 109 (E): CB 28.782 28.782 28.552 0.230 RESID 109 (E): H 8.084 8.084 7.547 0.537 RESID 110 (Y): N 117.254 117.254 117.160 0.094 RESID 110 (Y): HA 4.339 4.339 4.361 -0.022 RESID 110 (Y): CA 58.527 58.527 60.625 -2.098 RESID 110 (Y): CB 36.323 36.323 38.666 -2.343 RESID 110 (Y): H 8.282 8.282 7.661 0.621 RESID 111 (F): N 119.028 119.028 120.859 -1.831 RESID 111 (F): HA 3.889 3.889 4.137 -0.248 RESID 111 (F): CA 62.350 62.350 61.102 1.248 RESID 111 (F): CB 39.369 39.369 38.987 0.382 RESID 111 (F): H 9.197 9.197 8.991 0.206 RESID 112 (T): N 113.669 113.669 111.809 1.860 RESID 112 (T): HA 3.411 3.411 2.866 0.545 RESID 112 (T): CA 67.185 67.185 66.641 0.544 RESID 112 (T): CB 68.294 68.294 68.451 -0.157 RESID 112 (T): H 8.315 8.315 8.398 -0.083 RESID 113 (K): N 124.090 124.090 122.092 1.998 RESID 113 (K): HA 3.854 3.854 4.139 -0.285 RESID 113 (K): CA 60.416 60.416 59.025 1.391 RESID 113 (K): CB 33.219 33.219 32.167 1.052 RESID 113 (K): H 8.335 8.335 7.138 1.197 RESID 114 (I): N 120.457 120.457 119.458 0.999 RESID 114 (I): HA 3.145 3.145 3.676 -0.531 RESID 114 (I): CA 65.550 65.550 63.343 2.207 RESID 114 (I): CB 37.402 37.402 36.238 1.164 RESID 114 (I): H 8.042 8.042 8.004 0.038 RESID 115 (A): N 121.066 121.066 121.872 -0.806 RESID 115 (A): HA 3.219 3.219 3.977 -0.758 RESID 115 (A): CA 54.940 54.940 55.553 -0.613 RESID 115 (A): CB 16.345 16.345 17.551 -1.206 RESID 115 (A): H 8.208 8.208 8.046 0.162 RESID 116 (T): N 112.803 112.803 115.297 -2.494 RESID 116 (T): HA 3.808 3.808 4.343 -0.535 RESID 116 (T): CA 67.557 67.557 66.736 0.821 RESID 116 (T): CB 68.431 68.431 68.732 -0.301 RESID 116 (T): H 7.893 7.893 8.071 -0.178 RESID 117 (S): N 115.935 115.935 114.294 1.641 RESID 117 (S): HA 4.070 4.070 4.374 -0.304 RESID 117 (S): CA 61.879 61.879 60.979 0.900 RESID 117 (S): CB 62.907 62.907 63.396 -0.489 RESID 117 (S): H 7.139 7.139 7.788 -0.649 RESID 118 (L): N 123.462 123.462 122.270 1.192 RESID 118 (L): HA 3.596 3.596 3.970 -0.374 RESID 118 (L): CA 58.014 58.014 57.207 0.807 RESID 118 (L): CB 41.687 41.687 41.849 -0.162 RESID 118 (L): H 7.844 7.844 7.637 0.207 RESID 119 (F): N 110.270 110.270 114.588 -4.318 RESID 119 (F): HA 4.721 4.721 4.724 -0.003 RESID 119 (F): CA 58.698 58.698 58.420 0.278 RESID 119 (F): CB 38.838 38.838 38.404 0.434 RESID 119 (F): H 6.878 6.878 8.412 -1.534 RESID 120 (E): N 123.135 123.135 118.561 4.574 RESID 120 (E): HA 4.016 4.016 4.101 -0.085 RESID 120 (E): CA 59.532 59.532 58.766 0.767 RESID 120 (E): CB 29.337 29.337 29.522 -0.185 RESID 120 (E): H 7.551 7.551 8.411 -0.860 RESID 121 (S): N 107.983 107.983 113.627 -5.644 RESID 121 (S): HA 4.522 4.522 4.520 0.002 RESID 121 (S): CA 57.342 57.342 58.447 -1.105 RESID 121 (S): CB 63.353 63.353 64.272 -0.919 RESID 121 (S): H 7.712 7.712 7.911 -0.199 RESID 122 (G): N 110.748 110.748 108.424 2.324 RESID 122 (G): CA 44.419 44.419 44.733 -0.314 RESID 122 (G): H 7.317 7.317 7.964 -0.647 RESID 123 (I): N 117.061 117.061 118.793 -1.732 RESID 123 (I): HA 3.724 3.724 4.254 -0.530 RESID 123 (I): CA 61.383 61.383 60.136 1.247 RESID 123 (I): CB 40.588 40.588 38.935 1.653 RESID 123 (I): H 7.963 7.963 8.184 -0.221 RESID 124 (N): N 117.915 117.915 122.332 -4.417 RESID 124 (N): HA 4.204 4.204 4.821 -0.617 RESID 124 (N): CA 51.886 51.886 52.264 -0.378 RESID 124 (N): CB 39.033 39.033 41.638 -2.605 RESID 124 (N): H 6.434 6.434 8.067 -1.633 RESID 125 (W): N 119.673 119.673 123.522 -3.849 RESID 125 (W): HA 4.470 4.470 4.551 -0.081 RESID 125 (W): CA 61.257 61.257 61.146 0.111 RESID 125 (W): CB 30.287 30.287 29.573 0.714 RESID 125 (W): H 8.824 8.824 9.175 -0.351 RESID 126 (G): N 107.516 107.516 106.696 0.820 RESID 126 (G): CA 48.294 48.294 47.235 1.059 RESID 126 (G): H 9.118 9.118 8.642 0.476 RESID 127 (R): N 119.610 119.610 122.202 -2.592 RESID 127 (R): HA 3.742 3.742 3.940 -0.198 RESID 127 (R): CA 59.551 59.551 59.123 0.428 RESID 127 (R): CB 31.163 31.163 29.863 1.300 RESID 127 (R): H 8.616 8.616 8.236 0.380 RESID 128 (V): N 120.289 120.289 119.316 0.973 RESID 128 (V): HA 3.662 3.662 3.905 -0.243 RESID 128 (V): CA 68.387 68.387 66.693 1.694 RESID 128 (V): CB 31.127 31.127 31.382 -0.255 RESID 128 (V): H 7.762 7.762 7.996 -0.234 RESID 129 (V): N 119.577 119.577 119.865 -0.288 RESID 129 (V): HA 3.449 3.449 3.603 -0.154 RESID 129 (V): CA 67.772 67.772 67.101 0.671 RESID 129 (V): CB 30.918 30.918 31.551 -0.633 RESID 129 (V): H 8.433 8.433 7.758 0.675 RESID 130 (A): N 123.330 123.330 123.084 0.246 RESID 130 (A): HA 4.069 4.069 4.097 -0.028 RESID 130 (A): CA 54.978 54.978 55.066 -0.088 RESID 130 (A): CB 17.446 17.446 18.401 -0.955 RESID 130 (A): H 8.766 8.766 7.973 0.793 RESID 131 (L): N 120.040 120.040 119.443 0.597 RESID 131 (L): HA 3.961 3.961 4.430 -0.469 RESID 131 (L): CA 58.353 58.353 58.564 -0.211 RESID 131 (L): CB 40.750 40.750 42.265 -1.515 RESID 131 (L): H 8.178 8.178 8.417 -0.239 RESID 132 (L): N 119.150 119.150 117.135 2.015 RESID 132 (L): HA 3.952 3.952 4.290 -0.338 RESID 132 (L): CA 58.620 58.620 57.373 1.246 RESID 132 (L): CB 38.835 38.835 40.872 -2.037 RESID 132 (L): H 7.927 7.927 7.537 0.390 RESID 133 (G): N 107.066 107.066 108.219 -1.153 RESID 133 (G): CA 48.339 48.339 47.620 0.719 RESID 133 (G): H 8.752 8.752 8.189 0.563 RESID 134 (F): N 123.521 123.521 121.203 2.318 RESID 134 (F): HA 4.601 4.601 4.690 -0.089 RESID 134 (F): CA 59.884 59.884 58.386 1.498 RESID 134 (F): CB 38.622 38.622 38.570 0.052 RESID 134 (F): H 8.606 8.606 8.519 0.087 RESID 135 (G): N 106.412 106.412 109.207 -2.795 RESID 135 (G): CA 47.731 47.731 47.108 0.623 RESID 135 (G): H 8.715 8.715 7.792 0.923 RESID 136 (Y): N 121.461 121.461 122.874 -1.413 RESID 136 (Y): HA 4.116 4.116 4.281 -0.165 RESID 136 (Y): CA 61.564 61.564 62.007 -0.443 RESID 136 (Y): CB 38.469 38.469 38.706 -0.237 RESID 136 (Y): H 8.809 8.809 8.063 0.746 RESID 137 (R): N 117.518 117.518 119.121 -1.603 RESID 137 (R): HA 3.647 3.647 4.153 -0.506 RESID 137 (R): CA 58.904 58.904 59.365 -0.461 RESID 137 (R): CB 29.189 29.189 30.124 -0.935 RESID 137 (R): H 8.646 8.646 7.698 0.948 RESID 138 (L): N 121.658 121.658 119.544 2.114 RESID 138 (L): HA 3.905 3.905 4.107 -0.202 RESID 138 (L): CA 58.454 58.454 57.966 0.488 RESID 138 (L): CB 41.801 41.801 42.136 -0.335 RESID 138 (L): H 9.065 9.065 8.344 0.721 RESID 139 (A): N 120.012 120.012 119.511 0.501 RESID 139 (A): HA 4.004 4.004 4.233 -0.229 RESID 139 (A): CA 55.174 55.174 54.298 0.876 RESID 139 (A): CB 17.943 17.943 19.303 -1.360 RESID 139 (A): H 8.237 8.237 7.770 0.467 RESID 140 (L): N 119.522 119.522 120.523 -1.001 RESID 140 (L): HA 4.000 4.000 4.201 -0.201 RESID 140 (L): CA 57.805 57.805 58.295 -0.490 RESID 140 (L): CB 42.324 42.324 42.310 0.014 RESID 140 (L): H 8.191 8.191 8.168 0.023 RESID 141 (H): N 117.834 117.834 114.904 2.930 RESID 141 (H): HA 4.183 4.183 4.487 -0.304 RESID 141 (H): CA 60.960 60.960 58.526 2.434 RESID 141 (H): CB 31.708 31.708 30.654 1.054 RESID 141 (H): H 8.253 8.253 8.142 0.111 RESID 142 (V): N 113.700 113.700 118.069 -4.369 RESID 142 (V): HA 3.887 3.887 4.019 -0.132 RESID 142 (V): CA 65.948 65.948 64.199 1.749 RESID 142 (V): CB 30.264 30.264 32.764 -2.499 RESID 142 (V): H 8.455 8.455 7.916 0.539 RESID 143 (Y): N 123.307 123.307 118.411 4.896 RESID 143 (Y): HA 4.320 4.320 4.196 0.124 RESID 143 (Y): CA 61.934 61.934 59.937 1.997 RESID 143 (Y): CB 38.779 38.779 37.812 0.967 RESID 143 (Y): H 7.750 7.750 8.202 -0.452 RESID 144 (Q): N 118.560 118.560 116.992 1.568 RESID 144 (Q): HA 3.686 3.686 3.375 0.311 RESID 144 (Q): CA 58.055 58.055 58.053 0.002 RESID 144 (Q): CB 27.859 27.859 28.123 -0.264 RESID 144 (Q): H 8.486 8.486 7.353 1.133 RESID 145 (H): N 114.312 114.312 116.205 -1.893 RESID 145 (H): HA 4.330 4.330 4.324 0.006 RESID 145 (H): CA 56.178 56.178 57.358 -1.180 RESID 145 (H): CB 27.751 27.751 30.253 -2.502 RESID 145 (H): H 7.350 7.350 7.394 -0.044 RESID 146 (G): N 106.537 106.537 107.263 -0.726 RESID 146 (G): CA 45.715 45.715 44.922 0.792 RESID 146 (G): H 7.471 7.471 7.437 0.034 RESID 147 (L): N 123.302 123.302 122.567 0.735 RESID 147 (L): HA 4.496 4.496 4.853 -0.357 RESID 147 (L): CA 54.259 54.259 53.362 0.897 RESID 147 (L): CB 41.033 41.033 45.816 -4.783 RESID 147 (L): H 7.933 7.933 7.992 -0.059 RESID 148 (T): HA 4.523 4.523 4.563 -0.040 RESID 148 (T): CA 61.027 61.027 61.014 0.013 RESID 148 (T): CB 70.359 70.359 68.594 1.765 RESID 149 (G): CA 47.016 47.016 45.825 1.191 RESID 149 (G): H 8.458 8.458 8.756 -0.298 RESID 150 (F): N 123.408 123.408 124.401 -0.993 RESID 150 (F): HA 4.555 4.555 4.727 -0.172 RESID 150 (F): CA 57.964 57.964 57.016 0.948 RESID 150 (F): CB 42.911 42.911 41.296 1.615 RESID 150 (F): H 9.331 9.331 7.940 1.391 RESID 151 (L): N 123.032 123.032 120.261 2.771 RESID 151 (L): HA 3.859 3.859 3.732 0.127 RESID 151 (L): CA 58.454 58.454 59.139 -0.685 RESID 151 (L): CB 40.948 40.948 40.253 0.695 RESID 151 (L): H 8.470 8.470 7.974 0.496 RESID 152 (G): N 108.386 108.386 105.036 3.350 RESID 152 (G): CA 46.676 46.676 47.313 -0.637 RESID 152 (G): H 8.577 8.577 8.474 0.103 RESID 153 (Q): N 122.055 122.055 121.032 1.023 RESID 153 (Q): HA 3.532 3.532 3.618 -0.086 RESID 153 (Q): CA 57.844 57.844 57.567 0.277 RESID 153 (Q): CB 26.442 26.442 27.269 -0.827 RESID 153 (Q): H 7.106 7.106 7.313 -0.207 RESID 154 (V): N 116.706 116.706 120.399 -3.693 RESID 154 (V): HA 2.428 2.428 3.460 -1.032 RESID 154 (V): CA 66.089 66.089 66.700 -0.611 RESID 154 (V): CB 31.463 31.463 30.897 0.566 RESID 154 (V): H 7.033 7.033 8.062 -1.029 RESID 155 (T): N 114.165 114.165 115.487 -1.322 RESID 155 (T): HA 3.317 3.317 2.895 0.422 RESID 155 (T): CA 67.050 67.050 66.388 0.662 RESID 155 (T): CB 68.307 68.307 68.144 0.162 RESID 155 (T): H 7.860 7.860 7.771 0.089 RESID 156 (R): N 119.890 119.890 120.176 -0.286 RESID 156 (R): HA 3.769 3.769 3.895 -0.126 RESID 156 (R): CA 58.769 58.769 58.977 -0.207 RESID 156 (R): CB 28.693 28.693 29.490 -0.797 RESID 156 (R): H 7.019 7.019 7.726 -0.707 RESID 157 (F): N 118.242 118.242 119.781 -1.539 RESID 157 (F): HA 4.426 4.426 4.574 -0.148 RESID 157 (F): CA 56.928 56.928 60.666 -3.738 RESID 157 (F): CB 35.794 35.794 38.196 -2.402 RESID 157 (F): H 8.030 8.030 8.248 -0.218 RESID 158 (V): N 118.961 118.961 119.228 -0.267 RESID 158 (V): HA 3.425 3.425 3.896 -0.471 RESID 158 (V): CA 67.288 67.288 67.017 0.271 RESID 158 (V): CB 31.554 31.554 31.463 0.091 RESID 158 (V): H 7.607 7.607 7.630 -0.023 RESID 159 (V): N 119.773 119.773 119.982 -0.209 RESID 159 (V): HA 3.358 3.358 3.732 -0.374 RESID 159 (V): CA 67.570 67.570 66.051 1.519 RESID 159 (V): CB 32.355 32.355 31.880 0.475 RESID 159 (V): H 8.039 8.039 7.627 0.412 RESID 160 (D): N 118.382 118.382 121.251 -2.869 RESID 160 (D): HA 4.293 4.293 4.381 -0.088 RESID 160 (D): CA 57.567 57.567 57.458 0.109 RESID 160 (D): CB 41.474 41.474 40.497 0.977 RESID 160 (D): H 8.752 8.752 8.559 0.193 RESID 161 (F): N 119.972 119.972 120.362 -0.390 RESID 161 (F): HA 4.175 4.175 4.327 -0.152 RESID 161 (F): CA 62.688 62.688 61.230 1.458 RESID 161 (F): CB 39.789 39.789 39.353 0.436 RESID 161 (F): H 8.558 8.558 8.138 0.420 RESID 162 (M): N 116.261 116.261 119.030 -2.769 RESID 162 (M): HA 3.702 3.702 4.010 -0.308 RESID 162 (M): CA 59.342 59.342 59.348 -0.006 RESID 162 (M): CB 32.081 32.081 33.057 -0.976 RESID 162 (M): H 8.597 8.597 8.367 0.230 RESID 163 (L): N 119.069 119.069 115.257 3.812 RESID 163 (L): HA 3.952 3.952 4.161 -0.209 RESID 163 (L): CA 57.856 57.856 55.976 1.880 RESID 163 (L): CB 42.236 42.236 41.821 0.415 RESID 163 (L): H 8.291 8.291 7.771 0.520 RESID 164 (H): N 113.591 113.591 115.957 -2.366 RESID 164 (H): HA 4.430 4.430 4.656 -0.226 RESID 164 (H): CA 57.289 57.289 55.882 1.407 RESID 164 (H): CB 28.766 28.766 29.454 -0.688 RESID 164 (H): H 8.111 8.111 7.393 0.718 RESID 165 (H): N 115.730 115.730 116.818 -1.088 RESID 165 (H): HA 4.602 4.602 4.566 0.036 RESID 165 (H): CA 54.752 54.752 56.811 -2.059 RESID 165 (H): CB 26.766 26.766 32.225 -5.459 RESID 165 (H): H 7.789 7.789 8.199 -0.410 RESID 166 (C): N 109.533 109.533 115.202 -5.669 RESID 166 (C): HA 4.274 4.274 4.240 0.034 RESID 166 (C): CA 61.452 61.452 59.972 1.480 RESID 166 (C): CB 25.215 25.215 28.246 -3.031 RESID 166 (C): H 7.761 7.761 8.127 -0.366 RESID 167 (I): N 119.980 119.980 122.468 -2.488 RESID 167 (I): HA 3.563 3.563 3.478 0.085 RESID 167 (I): CA 62.212 62.212 64.388 -2.176 RESID 167 (I): CB 35.969 35.969 36.580 -0.611 RESID 167 (I): H 7.574 7.574 8.186 -0.612 RESID 168 (A): N 121.737 121.737 123.092 -1.355 RESID 168 (A): HA 3.775 3.775 3.868 -0.093 RESID 168 (A): CA 55.082 55.082 55.380 -0.298 RESID 168 (A): CB 16.505 16.505 18.019 -1.514 RESID 168 (A): H 7.935 7.935 7.896 0.039 RESID 169 (R): N 118.369 118.369 119.562 -1.193 RESID 169 (R): HA 3.550 3.550 3.959 -0.409 RESID 169 (R): CA 59.581 59.581 58.999 0.582 RESID 169 (R): CB 29.380 29.380 29.873 -0.493 RESID 169 (R): H 7.936 7.936 8.256 -0.320 RESID 170 (W): N 121.173 121.173 121.249 -0.076 RESID 170 (W): HA 3.763 3.763 4.182 -0.419 RESID 170 (W): CA 62.080 62.080 61.121 0.959 RESID 170 (W): CB 29.423 29.423 29.281 0.142 RESID 170 (W): H 7.259 7.259 8.040 -0.781 RESID 171 (I): N 117.994 117.994 118.908 -0.914 RESID 171 (I): HA 2.864 2.864 2.983 -0.119 RESID 171 (I): CA 65.347 65.347 64.803 0.544 RESID 171 (I): CB 37.781 37.781 37.489 0.292 RESID 171 (I): H 8.074 8.074 8.712 -0.638 RESID 172 (A): N 123.588 123.588 120.851 2.737 RESID 172 (A): HA 3.506 3.506 3.920 -0.414 RESID 172 (A): CA 55.685 55.685 54.791 0.894 RESID 172 (A): CB 17.050 17.050 18.269 -1.219 RESID 172 (A): H 8.511 8.511 7.861 0.650 RESID 173 (Q): N 117.382 117.382 116.737 0.645 RESID 173 (Q): HA 3.854 3.854 3.974 -0.120 RESID 173 (Q): CA 57.904 57.904 57.592 0.312 RESID 173 (Q): CB 28.141 28.141 28.507 -0.366 RESID 173 (Q): H 7.898 7.898 7.499 0.399 RESID 174 (R): N 116.800 116.800 116.303 0.497 RESID 174 (R): HA 4.097 4.097 4.033 0.064 RESID 174 (R): CA 55.395 55.395 55.814 -0.419 RESID 174 (R): CB 29.652 29.652 30.096 -0.444 RESID 174 (R): H 6.984 6.984 7.406 -0.422 RESID 175 (G): N 104.194 104.194 105.113 -0.919 RESID 175 (G): CA 44.340 44.340 44.510 -0.170 RESID 175 (G): H 7.418 7.418 7.051 0.367 RESID 176 (G): N 107.629 107.629 107.826 -0.197 RESID 176 (G): CA 43.501 43.501 44.855 -1.355 RESID 176 (G): H 8.072 8.072 7.651 0.421 RESID 177 (W): N 117.887 117.887 121.262 -3.375 RESID 177 (W): HA 4.476 4.476 4.728 -0.252 RESID 177 (W): CA 61.083 61.083 60.498 0.585 RESID 177 (W): CB 30.927 30.927 29.220 1.707 RESID 177 (W): H 8.218 8.218 8.957 -0.739 RESID 178 (V): N 112.929 112.929 119.890 -6.961 RESID 178 (V): HA 3.688 3.688 3.763 -0.075 RESID 178 (V): CA 64.680 64.680 64.522 0.158 RESID 178 (V): CB 31.057 31.057 30.571 0.486 RESID 178 (V): H 8.284 8.284 7.991 0.293 RESID 179 (A): N 125.101 125.101 120.502 4.599 RESID 179 (A): HA 4.009 4.009 4.345 -0.336 RESID 179 (A): CA 54.344 54.344 52.983 1.361 RESID 179 (A): CB 18.555 18.555 18.702 -0.147 RESID 179 (A): H 7.670 7.670 7.824 -0.154 RESID 180 (A): N 119.081 119.081 122.332 -3.251 RESID 180 (A): HA 3.293 3.293 3.566 -0.273 RESID 180 (A): CA 52.783 52.783 53.878 -1.095 RESID 180 (A): CB 18.113 18.113 19.283 -1.170 RESID 180 (A): H 8.058 8.058 7.999 0.059 RESID 181 (L): N 114.169 114.169 113.664 0.505 RESID 181 (L): HA 3.911 3.911 4.131 -0.220 RESID 181 (L): CA 56.128 56.128 56.204 -0.076 RESID 181 (L): CB 40.955 40.955 41.861 -0.906 RESID 181 (L): H 7.342 7.342 7.407 -0.065 RESID 182 (N): N 115.061 115.061 117.037 -1.976 RESID 182 (N): HA 4.743 4.743 4.649 0.094 RESID 182 (N): CA 52.508 52.508 53.219 -0.711 RESID 182 (N): CB 39.091 39.091 38.520 0.571 RESID 182 (N): H 7.289 7.289 7.977 -0.688 RESID 183 (L): N 119.889 119.889 118.751 1.138 RESID 183 (L): HA 4.125 4.125 4.661 -0.536 RESID 183 (L): CA 55.201 55.201 54.165 1.036 RESID 183 (L): CB 42.174 42.174 43.791 -1.617 RESID 183 (L): H 7.148 7.148 7.382 -0.234 RESID 184 (G): N 107.883 107.883 108.904 -1.021 RESID 184 (G): CA 45.256 45.256 47.020 -1.764 RESID 184 (G): H 8.486 8.486 8.513 -0.027 RESID 185 (N): N 118.093 118.093 123.261 -5.168 RESID 185 (N): HA 4.755 4.755 4.908 -0.153 RESID 185 (N): CA 52.812 52.812 52.175 0.637 RESID 185 (N): CB 39.297 39.297 39.344 -0.047 RESID 185 (N): H 8.074 8.074 8.469 -0.395 N HA C CA CB H RESID 20 (P): ----- -0.191 ----- 0.656 -0.213 ----- RESID 21 (S): 1.358 -0.051 ----- -0.864 0.398 0.106 RESID 22 (A): -2.588 -0.201 ----- 0.627 -0.983 -0.273 RESID 23 (S): -0.148 -0.196 ----- 0.579 -1.388 -0.051 RESID 24 (E): 0.575 -0.407 ----- -0.754 0.280 -0.303 RESID 25 (E): 1.539 -0.166 ----- 0.453 0.160 -0.274 RESID 26 (Q): 1.922 -0.288 ----- -0.022 0.319 0.069 RESID 27 (V): -3.453 0.132 ----- -0.400 0.490 -0.206 RESID 28 (A): 1.378 0.020 ----- 0.856 0.259 0.363 RESID 29 (Q): -0.234 0.196 ----- 0.006 -0.149 0.028 RESID 30 (D): 3.401 0.254 ----- 0.072 1.845 0.649 RESID 31 (T): -1.913 -0.101 ----- -0.221 -0.376 -0.121 RESID 32 (E): 0.034 -0.374 ----- 1.663 0.157 -0.233 RESID 33 (E): -2.272 -0.133 ----- -0.136 0.239 -0.397 RESID 34 (V): 0.458 -0.493 ----- 0.661 0.997 -0.343 RESID 35 (F): -3.256 0.146 ----- -0.552 0.071 0.595 RESID 36 (R): -2.469 -0.422 ----- 0.029 -0.548 -0.111 RESID 37 (S): -2.260 -0.140 ----- -0.099 -0.047 -0.423 RESID 38 (Y): -2.064 -0.082 ----- 0.223 0.586 0.716 RESID 39 (V): -2.990 0.326 ----- 0.743 -0.141 0.566 RESID 40 (F): -1.291 -0.147 ----- 0.388 0.408 -0.521 RESID 41 (Y): -1.575 -0.097 ----- 2.711 -0.603 0.379 RESID 42 (R): 2.683 -0.228 ----- -1.396 -2.648 0.890 RESID 43 (H): -1.155 -0.216 ----- 2.808 -1.293 0.108 RESID 44 (Q): -1.133 -0.110 ----- -0.662 0.718 -0.077 RESID 45 (Q): 1.158 -0.037 ----- -0.474 -0.455 0.242 RESID 46 (E): 0.767 -0.106 ----- 0.238 -0.210 0.316 RESID 47 (Q): 0.678 -0.385 ----- -0.145 0.380 0.075 RESID 48 (E): 2.853 -0.082 ----- -0.426 -0.177 -0.098 RESID 49 (A): 0.306 -0.142 ----- 0.091 -0.992 -0.010 RESID 50 (E): 2.296 -0.306 ----- 1.186 -3.589 -0.087 RESID 51 (G): 2.004 ----- ----- 0.521 ----- -0.468 RESID 52 (V): 3.006 -0.409 ----- 1.047 -1.086 0.389 RESID 53 (A): 1.570 0.237 ----- -0.466 1.198 -0.571 RESID 54 (A): 2.089 -0.049 ----- -0.235 -0.911 -0.250 RESID 55 (P): ----- -0.502 ----- 0.176 -1.026 ----- RESID 56 (A): -0.705 -0.220 ----- ----- -1.419 -0.034 RESID 57 (D): -1.116 -0.438 ----- -0.158 -1.548 -0.479 RESID 58 (P): ----- -0.497 ----- 0.731 -0.854 ----- RESID 59 (E): ----- 0.218 ----- -2.179 -3.498 ----- RESID 60 (M): ----- -0.569 ----- -0.467 -0.879 -1.699 RESID 61 (V): -2.681 -0.035 ----- -0.593 -0.613 -1.516 RESID 62 (T): -1.527 0.252 ----- -4.521 1.310 -0.916 RESID 63 (L): 1.087 -0.669 ----- 1.211 -0.701 -1.015 RESID 64 (P): ----- -0.151 ----- 0.075 0.723 ----- RESID 65 (L): -0.472 -0.089 ----- -0.520 -0.139 -0.063 RESID 66 (Q): 0.434 -0.531 ----- -0.025 -0.361 0.003 RESID 67 (P): ----- -0.314 ----- 0.714 0.035 ----- RESID 68 (S): -1.352 -0.234 ----- -0.099 -0.001 -0.091 RESID 69 (S): 0.314 -0.345 ----- 0.091 -0.238 0.133 RESID 70 (T): 4.820 -0.144 ----- 0.905 -0.416 -0.000 RESID 71 (M): -3.313 0.383 ----- -3.206 0.007 0.434 RESID 72 (G): 5.310 ----- ----- 0.098 ----- 0.124 RESID 73 (Q): 0.879 -0.410 ----- 0.681 0.143 0.301 RESID 74 (V): 1.073 -0.303 ----- 0.167 0.148 0.379 RESID 75 (G): -0.985 ----- ----- 1.230 ----- 0.421 RESID 76 (R): -2.087 -0.765 ----- -0.096 -0.110 0.145 RESID 77 (Q): -1.022 -0.163 ----- -0.395 -0.740 0.283 RESID 78 (L): -3.884 0.130 ----- -0.746 -0.696 0.064 RESID 79 (A): 0.716 -0.157 ----- -0.023 -0.401 -0.608 RESID 80 (I): -0.521 0.108 ----- -1.363 0.141 0.179 RESID 81 (I): ----- 0.004 ----- -0.391 0.062 -0.140 RESID 82 (G): ----- ----- ----- 0.473 ----- -0.532 RESID 83 (D): -3.256 -0.028 ----- 0.013 0.831 -0.207 RESID 84 (D): -2.538 -0.227 ----- -0.382 -0.255 0.464 RESID 85 (I): 1.323 -0.098 ----- -0.892 0.424 -0.487 RESID 86 (N): -0.379 -0.077 ----- -0.128 -0.524 0.098 RESID 87 (R): -1.896 0.050 ----- 0.247 0.150 0.220 RESID 88 (R): -0.123 -0.013 ----- -0.822 -0.304 -0.560 RESID 89 (Y): 0.399 0.123 ----- -0.005 -0.074 -0.540 RESID 90 (D): ----- 0.553 ----- 1.296 0.793 0.287 RESID 91 (S): 0.336 -0.041 ----- 0.080 -1.172 0.367 RESID 92 (E): 0.206 -0.083 ----- 0.333 0.615 0.100 RESID 93 (F): ----- 0.093 ----- -0.559 -0.401 -0.025 RESID 94 (Q): 0.241 0.031 ----- 0.702 -0.044 0.569 RESID 95 (T): -0.391 -0.088 ----- 0.298 -0.358 0.051 RESID 96 (M): 2.273 0.467 ----- 1.929 1.056 0.448 RESID 97 (L): -1.842 -0.142 ----- 0.081 0.362 0.380 RESID 98 (Q): 0.271 -0.017 ----- 0.192 -1.007 0.012 RESID 99 (H): -1.105 0.085 ----- -0.315 -1.087 0.030 RESID 100 (L): 1.526 -0.140 ----- -0.167 -0.066 0.436 RESID 101 (Q): -4.784 -0.134 ----- 0.015 0.432 0.019 RESID 102 (P): ----- 0.730 ----- -0.385 -0.539 ----- RESID 103 (T): 7.580 -0.106 ----- -0.632 0.841 1.326 RESID 104 (A): -1.595 -0.306 ----- 0.269 0.096 0.312 RESID 105 (E): -1.955 -0.142 ----- -0.141 0.119 -0.414 RESID 106 (N): -3.558 0.439 ----- -0.520 0.119 -0.681 RESID 107 (A): -2.082 -0.207 ----- 1.369 -0.440 -0.099 RESID 108 (Y): 1.537 -0.917 ----- 0.371 -0.146 0.770 RESID 109 (E): 2.517 -0.065 ----- 0.443 0.230 0.537 RESID 110 (Y): 0.094 -0.022 ----- -2.098 -2.343 0.621 RESID 111 (F): -1.831 -0.248 ----- 1.248 0.382 0.206 RESID 112 (T): 1.860 0.545 ----- 0.544 -0.157 -0.083 RESID 113 (K): 1.998 -0.285 ----- 1.391 1.052 1.197 RESID 114 (I): 0.999 -0.531 ----- 2.207 1.164 0.038 RESID 115 (A): -0.806 -0.758 ----- -0.613 -1.206 0.162 RESID 116 (T): -2.494 -0.535 ----- 0.821 -0.301 -0.178 RESID 117 (S): 1.641 -0.304 ----- 0.900 -0.489 -0.649 RESID 118 (L): 1.192 -0.374 ----- 0.807 -0.162 0.207 RESID 119 (F): -4.318 -0.003 ----- 0.278 0.434 -1.534 RESID 120 (E): 4.574 -0.085 ----- 0.767 -0.185 -0.860 RESID 121 (S): -5.644 0.002 ----- -1.105 -0.919 -0.199 RESID 122 (G): 2.324 ----- ----- -0.314 ----- -0.647 RESID 123 (I): -1.732 -0.530 ----- 1.247 1.653 -0.221 RESID 124 (N): -4.417 -0.617 ----- -0.378 -2.605 -1.633 RESID 125 (W): -3.849 -0.081 ----- 0.111 0.714 -0.351 RESID 126 (G): 0.820 ----- ----- 1.059 ----- 0.476 RESID 127 (R): -2.592 -0.198 ----- 0.428 1.300 0.380 RESID 128 (V): 0.973 -0.243 ----- 1.694 -0.255 -0.234 RESID 129 (V): -0.288 -0.154 ----- 0.671 -0.633 0.675 RESID 130 (A): 0.246 -0.028 ----- -0.088 -0.955 0.793 RESID 131 (L): 0.597 -0.469 ----- -0.211 -1.515 -0.239 RESID 132 (L): 2.015 -0.338 ----- 1.246 -2.037 0.390 RESID 133 (G): -1.153 ----- ----- 0.719 ----- 0.563 RESID 134 (F): 2.318 -0.089 ----- 1.498 0.052 0.087 RESID 135 (G): -2.795 ----- ----- 0.623 ----- 0.923 RESID 136 (Y): -1.413 -0.165 ----- -0.443 -0.237 0.746 RESID 137 (R): -1.603 -0.506 ----- -0.461 -0.935 0.948 RESID 138 (L): 2.114 -0.202 ----- 0.488 -0.335 0.721 RESID 139 (A): 0.501 -0.229 ----- 0.876 -1.360 0.467 RESID 140 (L): -1.001 -0.201 ----- -0.490 0.014 0.023 RESID 141 (H): 2.930 -0.304 ----- 2.434 1.054 0.111 RESID 142 (V): -4.369 -0.132 ----- 1.749 -2.499 0.539 RESID 143 (Y): 4.896 0.124 ----- 1.997 0.967 -0.452 RESID 144 (Q): 1.568 0.311 ----- 0.002 -0.264 1.133 RESID 145 (H): -1.893 0.006 ----- -1.180 -2.502 -0.044 RESID 146 (G): -0.726 ----- ----- 0.792 ----- 0.034 RESID 147 (L): 0.735 -0.357 ----- 0.897 -4.783 -0.059 RESID 148 (T): ----- -0.040 ----- 0.013 1.765 ----- RESID 149 (G): ----- ----- ----- 1.191 ----- -0.298 RESID 150 (F): -0.993 -0.172 ----- 0.948 1.615 1.391 RESID 151 (L): 2.771 0.127 ----- -0.685 0.695 0.496 RESID 152 (G): 3.350 ----- ----- -0.637 ----- 0.103 RESID 153 (Q): 1.023 -0.086 ----- 0.277 -0.827 -0.207 RESID 154 (V): -3.693 -1.032 ----- -0.611 0.566 -1.029 RESID 155 (T): -1.322 0.422 ----- 0.662 0.162 0.089 RESID 156 (R): -0.286 -0.126 ----- -0.207 -0.797 -0.707 RESID 157 (F): -1.539 -0.148 ----- -3.738 -2.402 -0.218 RESID 158 (V): -0.267 -0.471 ----- 0.271 0.091 -0.023 RESID 159 (V): -0.209 -0.374 ----- 1.519 0.475 0.412 RESID 160 (D): -2.869 -0.088 ----- 0.109 0.977 0.193 RESID 161 (F): -0.390 -0.152 ----- 1.458 0.436 0.420 RESID 162 (M): -2.769 -0.308 ----- -0.006 -0.976 0.230 RESID 163 (L): 3.812 -0.209 ----- 1.880 0.415 0.520 RESID 164 (H): -2.366 -0.226 ----- 1.407 -0.688 0.718 RESID 165 (H): -1.088 0.036 ----- -2.059 -5.459 -0.410 RESID 166 (C): -5.669 0.034 ----- 1.480 -3.031 -0.366 RESID 167 (I): -2.488 0.085 ----- -2.176 -0.611 -0.612 RESID 168 (A): -1.355 -0.093 ----- -0.298 -1.514 0.039 RESID 169 (R): -1.193 -0.409 ----- 0.582 -0.493 -0.320 RESID 170 (W): -0.076 -0.419 ----- 0.959 0.142 -0.781 RESID 171 (I): -0.914 -0.119 ----- 0.544 0.292 -0.638 RESID 172 (A): 2.737 -0.414 ----- 0.894 -1.219 0.650 RESID 173 (Q): 0.645 -0.120 ----- 0.312 -0.366 0.399 RESID 174 (R): 0.497 0.064 ----- -0.419 -0.444 -0.422 RESID 175 (G): -0.919 ----- ----- -0.170 ----- 0.367 RESID 176 (G): -0.197 ----- ----- -1.355 ----- 0.421 RESID 177 (W): -3.375 -0.252 ----- 0.585 1.707 -0.739 RESID 178 (V): -6.961 -0.075 ----- 0.158 0.486 0.293 RESID 179 (A): 4.599 -0.336 ----- 1.361 -0.147 -0.154 RESID 180 (A): -3.251 -0.273 ----- -1.095 -1.170 0.059 RESID 181 (L): 0.505 -0.220 ----- -0.076 -0.906 -0.065 RESID 182 (N): -1.976 0.094 ----- -0.711 0.571 -0.688 RESID 183 (L): 1.138 -0.536 ----- 1.036 -1.617 -0.234 RESID 184 (G): -1.021 ----- ----- -1.764 ----- -0.027 RESID 185 (N): -5.168 -0.153 ----- 0.637 -0.047 -0.395 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 153 Average Difference: 0.333 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 181 Average Difference: 0.108 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 166 Average Difference: -0.152 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 153 Average Difference: 0.321 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 159 Average Difference: -0.013 +/- 0.529 ppm