For BMRB entry 19421: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 121.390 -0.008 RESID 112 (I): HA 4.297 4.297 4.268 0.029 RESID 112 (I): C 176.222 176.222 176.505 -0.283 RESID 112 (I): CA 62.092 62.092 62.911 -0.819 RESID 112 (I): CB 38.688 38.688 37.745 0.943 RESID 112 (I): H 9.698 9.698 8.181 1.517 RESID 113 (N): N 124.163 124.163 118.473 5.690 RESID 113 (N): HA 4.811 4.811 4.497 0.314 RESID 113 (N): C 174.382 174.382 173.758 0.624 RESID 113 (N): CA 53.159 53.159 53.820 -0.661 RESID 113 (N): CB 37.067 37.067 37.498 -0.430 RESID 113 (N): H 8.908 8.908 8.473 0.435 RESID 114 (L): N 120.054 120.054 118.712 1.342 RESID 114 (L): HA 4.970 4.970 4.632 0.338 RESID 114 (L): C 177.083 177.083 176.094 0.989 RESID 114 (L): CA 53.357 53.357 53.338 0.019 RESID 114 (L): CB 46.644 46.644 45.243 1.401 RESID 114 (L): H 7.755 7.755 7.590 0.165 RESID 115 (T): N 114.182 114.182 111.605 2.577 RESID 115 (T): HA 4.646 4.646 4.607 0.039 RESID 115 (T): CA 60.734 60.734 58.650 2.084 RESID 115 (T): CB 67.912 67.912 69.144 -1.232 RESID 115 (T): H 9.290 9.290 8.046 1.244 RESID 116 (P): HA 4.127 4.127 4.123 0.004 RESID 116 (P): C 179.374 179.374 178.865 0.509 RESID 116 (P): CA 66.457 66.457 65.921 0.536 RESID 116 (P): CB 31.684 31.684 31.764 -0.080 RESID 117 (E): N 117.008 117.008 117.482 -0.474 RESID 117 (E): HA 4.114 4.114 4.216 -0.102 RESID 117 (E): C 179.571 179.571 179.045 0.526 RESID 117 (E): CA 60.454 60.454 59.293 1.161 RESID 117 (E): CB 28.894 28.894 28.883 0.011 RESID 117 (E): H 8.758 8.758 8.823 -0.065 RESID 118 (E): N 120.832 120.832 120.834 -0.002 RESID 118 (E): HA 4.057 4.057 4.229 -0.172 RESID 118 (E): C 178.541 178.541 179.152 -0.611 RESID 118 (E): CA 58.898 58.898 58.623 0.275 RESID 118 (E): CB 31.761 31.761 29.301 2.460 RESID 118 (E): H 7.787 7.787 7.834 -0.047 RESID 119 (K): N 117.729 117.729 119.498 -1.769 RESID 119 (K): HA 3.849 3.849 4.240 -0.391 RESID 119 (K): C 178.013 178.013 179.437 -1.424 RESID 119 (K): CA 60.624 60.624 59.567 1.057 RESID 119 (K): CB 32.538 32.538 32.206 0.332 RESID 119 (K): H 8.802 8.802 8.607 0.195 RESID 120 (F): N 117.996 117.996 121.241 -3.245 RESID 120 (F): HA 4.629 4.629 4.845 -0.216 RESID 120 (F): C 178.739 178.739 177.188 1.551 RESID 120 (F): CA 60.474 60.474 59.728 0.746 RESID 120 (F): CB 38.940 38.940 39.521 -0.581 RESID 120 (F): H 7.942 7.942 7.811 0.131 RESID 121 (E): N 119.499 119.499 118.447 1.052 RESID 121 (E): HA 3.782 3.782 3.849 -0.067 RESID 121 (E): C 177.281 177.281 177.986 -0.705 RESID 121 (E): CA 59.438 59.438 59.024 0.414 RESID 121 (E): CB 29.843 29.843 29.848 -0.005 RESID 121 (E): H 7.899 7.899 8.094 -0.195 RESID 122 (V): N 115.132 115.132 117.989 -2.857 RESID 122 (V): HA 3.708 3.708 3.961 -0.253 RESID 122 (V): C 177.123 177.123 177.210 -0.087 RESID 122 (V): CA 65.126 65.126 65.074 0.052 RESID 122 (V): CB 33.312 33.312 32.805 0.507 RESID 122 (V): H 7.658 7.658 8.220 -0.562 RESID 123 (F): N 114.752 114.752 117.780 -3.028 RESID 123 (F): HA 4.553 4.553 4.584 -0.031 RESID 123 (F): C 177.798 177.798 176.571 1.227 RESID 123 (F): CA 58.306 58.306 58.205 0.101 RESID 123 (F): CB 41.041 41.041 39.313 1.728 RESID 123 (F): H 8.702 8.702 8.595 0.107 RESID 124 (G): N 112.030 112.030 109.928 2.102 RESID 124 (G): C 174.102 174.102 174.198 -0.096 RESID 124 (G): CA 46.362 46.362 45.095 1.267 RESID 124 (G): H 8.048 8.048 7.491 0.557 RESID 125 (D): N 124.486 124.486 124.215 0.271 RESID 125 (D): HA 4.609 4.609 4.876 -0.267 RESID 125 (D): C 175.962 175.962 174.736 1.226 RESID 125 (D): CA 54.791 54.791 53.528 1.263 RESID 125 (D): CB 40.793 40.793 39.185 1.608 RESID 125 (D): H 8.640 8.640 8.570 0.070 RESID 126 (F): N 121.546 121.546 121.118 0.428 RESID 126 (F): HA 4.396 4.396 4.742 -0.346 RESID 126 (F): C 173.028 173.028 173.680 -0.652 RESID 126 (F): CA 57.772 57.772 57.631 0.141 RESID 126 (F): CB 40.010 40.010 41.637 -1.627 RESID 126 (F): H 7.591 7.591 7.859 -0.268 RESID 127 (D): N 124.320 124.320 127.063 -2.743 RESID 127 (D): HA 4.693 4.693 4.794 -0.101 RESID 127 (D): CA 48.616 48.616 50.940 -2.324 RESID 127 (D): CB 41.572 41.572 41.075 0.497 RESID 127 (D): H 7.679 7.679 8.233 -0.554 RESID 128 (P): HA 4.520 4.520 3.690 0.830 RESID 128 (P): C 177.155 177.155 177.747 -0.592 RESID 128 (P): CA 65.079 65.079 64.350 0.730 RESID 128 (P): CB 34.242 34.242 31.846 2.396 RESID 129 (D): N 115.890 115.890 117.244 -1.354 RESID 129 (D): HA 4.374 4.374 4.107 0.267 RESID 129 (D): C 178.339 178.339 178.548 -0.209 RESID 129 (D): CA 56.480 56.480 56.898 -0.418 RESID 129 (D): CB 39.995 39.995 38.845 1.150 RESID 129 (D): H 7.615 7.615 8.379 -0.764 RESID 130 (Q): N 118.538 118.538 120.350 -1.812 RESID 130 (Q): HA 3.877 3.877 3.930 -0.053 RESID 130 (Q): CA 57.502 57.502 58.161 -0.659 RESID 130 (Q): CB 28.121 28.121 28.130 -0.009 RESID 130 (Q): H 7.154 7.154 8.474 -1.320 RESID 131 (Y): N 115.911 115.911 115.462 0.449 RESID 131 (Y): HA 4.952 4.952 4.581 0.371 RESID 131 (Y): C 175.160 175.160 175.954 -0.794 RESID 131 (Y): CA 56.457 56.457 56.932 -0.475 RESID 131 (Y): CB 40.053 40.053 38.030 2.023 RESID 131 (Y): H 7.611 7.611 7.908 -0.297 RESID 132 (E): N 120.510 120.510 122.351 -1.841 RESID 132 (E): HA 3.938 3.938 3.829 0.109 RESID 132 (E): C 178.404 178.404 178.382 0.022 RESID 132 (E): CA 60.506 60.506 60.066 0.440 RESID 132 (E): CB 29.956 29.956 29.321 0.635 RESID 132 (E): H 7.159 7.159 8.035 -0.876 RESID 133 (E): N 118.442 118.442 116.528 1.914 RESID 133 (E): HA 3.964 3.964 4.092 -0.128 RESID 133 (E): C 177.825 177.825 178.222 -0.397 RESID 133 (E): CA 59.421 59.421 58.512 0.909 RESID 133 (E): CB 28.626 28.626 29.115 -0.489 RESID 133 (E): H 8.608 8.608 8.728 -0.120 RESID 134 (E): N 122.120 122.120 118.720 3.400 RESID 134 (E): HA 3.952 3.952 4.075 -0.123 RESID 134 (E): C 177.954 177.954 178.692 -0.738 RESID 134 (E): CA 59.057 59.057 58.411 0.646 RESID 134 (E): CB 28.796 28.796 28.766 0.030 RESID 134 (E): H 7.857 7.857 8.244 -0.387 RESID 135 (V): N 118.460 118.460 119.094 -0.634 RESID 135 (V): HA 3.947 3.947 3.441 0.506 RESID 135 (V): C 177.808 177.808 177.434 0.374 RESID 135 (V): CA 65.765 65.765 66.548 -0.783 RESID 135 (V): CB 31.333 31.333 30.899 0.434 RESID 135 (V): H 8.369 8.369 8.308 0.061 RESID 136 (R): N 118.317 118.317 117.924 0.393 RESID 136 (R): HA 4.027 4.027 3.621 0.406 RESID 136 (R): CA 59.477 59.477 58.442 1.035 RESID 136 (R): CB 30.067 30.067 28.696 1.371 RESID 136 (R): H 7.629 7.629 8.105 -0.476 RESID 137 (E): N 120.331 120.331 119.490 0.841 RESID 137 (E): HA 3.747 3.747 3.997 -0.250 RESID 137 (E): C 178.540 178.540 177.834 0.706 RESID 137 (E): CA 59.310 59.310 58.387 0.923 RESID 137 (E): CB 29.509 29.509 29.132 0.377 RESID 137 (E): H 8.482 8.482 7.627 0.855 RESID 138 (R): N 115.408 115.408 119.476 -4.068 RESID 138 (R): HA 3.581 3.581 4.099 -0.518 RESID 138 (R): CA 58.661 58.661 58.274 0.387 RESID 138 (R): CB 29.937 29.937 30.243 -0.306 RESID 138 (R): H 8.169 8.169 7.898 0.271 RESID 139 (W): N 120.809 120.809 117.086 3.723 RESID 139 (W): HA 4.111 4.111 4.921 -0.810 RESID 139 (W): C 176.885 176.885 177.116 -0.231 RESID 139 (W): CA 58.168 58.168 57.237 0.931 RESID 139 (W): CB 31.739 31.739 29.888 1.851 RESID 139 (W): H 7.658 7.658 6.835 0.823 RESID 140 (G): N 111.272 111.272 110.628 0.644 RESID 140 (G): C 173.306 173.306 174.838 -1.532 RESID 140 (G): CA 46.476 46.476 46.061 0.415 RESID 140 (G): H 7.665 7.665 7.588 0.077 RESID 141 (N): N 115.822 115.822 116.768 -0.946 RESID 141 (N): HA 5.053 5.053 4.861 0.192 RESID 141 (N): C 175.911 175.911 175.224 0.687 RESID 141 (N): CA 52.254 52.254 52.569 -0.315 RESID 141 (N): CB 38.247 38.247 39.649 -1.402 RESID 141 (N): H 8.319 8.319 8.695 -0.376 RESID 142 (T): N 109.991 109.991 112.713 -2.722 RESID 142 (T): HA 4.735 4.735 4.390 0.345 RESID 142 (T): C 175.718 175.718 175.414 0.304 RESID 142 (T): CA 61.005 61.005 61.317 -0.312 RESID 142 (T): CB 73.005 73.005 70.146 2.859 RESID 142 (T): H 7.936 7.936 7.736 0.200 RESID 143 (D): N 124.210 124.210 120.729 3.481 RESID 143 (D): HA 4.519 4.519 4.492 0.027 RESID 143 (D): C 178.341 178.341 177.340 1.001 RESID 143 (D): CA 57.445 57.445 55.662 1.783 RESID 143 (D): CB 40.250 40.250 40.207 0.043 RESID 143 (D): H 9.115 9.115 8.793 0.322 RESID 144 (A): N 121.107 121.107 123.606 -2.499 RESID 144 (A): HA 3.860 3.860 3.519 0.341 RESID 144 (A): C 178.825 178.825 178.553 0.272 RESID 144 (A): CA 54.980 54.980 54.108 0.872 RESID 144 (A): CB 18.055 18.055 17.753 0.302 RESID 144 (A): H 8.303 8.303 7.852 0.451 RESID 145 (Y): N 117.321 117.321 120.173 -2.852 RESID 145 (Y): HA 4.206 4.206 4.185 0.021 RESID 145 (Y): C 177.475 177.475 177.821 -0.346 RESID 145 (Y): CA 62.440 62.440 60.878 1.562 RESID 145 (Y): CB 40.172 40.172 38.329 1.843 RESID 145 (Y): H 8.063 8.063 7.991 0.072 RESID 146 (R): N 119.816 119.816 118.199 1.617 RESID 146 (R): HA 3.909 3.909 3.804 0.105 RESID 146 (R): C 179.507 179.507 178.282 1.225 RESID 146 (R): CA 60.249 60.249 59.609 0.640 RESID 146 (R): CB 30.035 30.035 29.976 0.059 RESID 146 (R): H 7.935 7.935 7.826 0.109 RESID 147 (Q): N 118.389 118.389 117.527 0.862 RESID 147 (Q): HA 4.099 4.099 4.102 -0.003 RESID 147 (Q): C 178.835 178.835 178.585 0.250 RESID 147 (Q): CA 59.207 59.207 58.334 0.873 RESID 147 (Q): CB 28.656 28.656 28.111 0.545 RESID 147 (Q): H 8.857 8.857 7.953 0.904 RESID 148 (S): N 115.484 115.484 116.558 -1.074 RESID 148 (S): HA 4.913 4.913 4.820 0.093 RESID 148 (S): C 177.897 177.897 176.534 1.363 RESID 148 (S): CA 61.479 61.479 60.770 0.709 RESID 148 (S): CB 63.374 63.374 63.060 0.314 RESID 148 (S): H 8.564 8.564 8.199 0.365 RESID 149 (K): N 122.355 122.355 123.551 -1.196 RESID 149 (K): HA 3.951 3.951 3.960 -0.009 RESID 149 (K): CA 58.368 58.368 58.676 -0.308 RESID 149 (K): CB 31.243 31.243 31.635 -0.392 RESID 149 (K): H 8.328 8.328 7.856 0.472 RESID 150 (E): N 117.410 117.410 118.372 -0.962 RESID 150 (E): HA 4.071 4.071 4.028 0.043 RESID 150 (E): C 178.835 178.835 178.272 0.563 RESID 150 (E): CA 58.791 58.791 59.133 -0.342 RESID 150 (E): CB 29.768 29.768 29.462 0.306 RESID 150 (E): H 7.364 7.364 7.568 -0.204 RESID 151 (K): N 119.018 119.018 115.067 3.951 RESID 151 (K): HA 3.851 3.851 4.345 -0.494 RESID 151 (K): C 178.753 178.753 178.552 0.201 RESID 151 (K): CA 59.454 59.454 58.140 1.314 RESID 151 (K): CB 33.102 33.102 32.673 0.429 RESID 151 (K): H 8.331 8.331 8.357 -0.026 RESID 152 (T): N 105.346 105.346 112.079 -6.733 RESID 152 (T): HA 2.723 2.723 3.836 -1.113 RESID 152 (T): C 177.232 177.232 175.918 1.314 RESID 152 (T): CA 63.005 63.005 62.367 0.638 RESID 152 (T): CB 70.232 70.232 68.075 2.158 RESID 152 (T): H 8.292 8.292 8.408 -0.116 RESID 153 (A): N 123.929 123.929 124.930 -1.001 RESID 153 (A): HA 4.179 4.179 4.192 -0.013 RESID 153 (A): C 178.773 178.773 178.629 0.144 RESID 153 (A): CA 55.167 55.167 54.865 0.302 RESID 153 (A): CB 18.583 18.583 18.226 0.357 RESID 153 (A): H 7.126 7.126 7.787 -0.661 RESID 154 (S): N 108.332 108.332 111.335 -3.003 RESID 154 (S): HA 4.620 4.620 4.519 0.101 RESID 154 (S): C 174.986 174.986 174.972 0.014 RESID 154 (S): CA 57.658 57.658 57.869 -0.211 RESID 154 (S): CB 63.980 63.980 64.635 -0.654 RESID 154 (S): H 7.540 7.540 7.903 -0.363 RESID 155 (Y): N 121.672 121.672 123.160 -1.488 RESID 155 (Y): HA 5.090 5.090 4.255 0.835 RESID 155 (Y): C 177.896 177.896 177.259 0.637 RESID 155 (Y): CA 54.515 54.515 59.355 -4.840 RESID 155 (Y): CB 36.615 36.615 37.857 -1.242 RESID 155 (Y): H 7.296 7.296 8.176 -0.880 RESID 156 (T): N 115.893 115.893 113.621 2.272 RESID 156 (T): HA 4.886 4.886 4.890 -0.004 RESID 156 (T): C 175.990 175.990 175.626 0.364 RESID 156 (T): CA 60.033 60.033 59.322 0.711 RESID 156 (T): CB 72.192 72.192 72.194 -0.002 RESID 156 (T): H 9.791 9.791 7.661 2.130 RESID 157 (K): N 121.169 121.169 120.978 0.191 RESID 157 (K): HA 3.959 3.959 4.245 -0.286 RESID 157 (K): C 177.139 177.139 178.634 -1.495 RESID 157 (K): CA 61.705 61.705 60.200 1.504 RESID 157 (K): CB 32.128 32.128 31.668 0.460 RESID 157 (K): H 9.313 9.313 9.089 0.224 RESID 158 (E): N 115.594 115.594 118.546 -2.952 RESID 158 (E): HA 3.995 3.995 4.049 -0.054 RESID 158 (E): C 179.493 179.493 178.773 0.720 RESID 158 (E): CA 59.877 59.877 59.042 0.835 RESID 158 (E): CB 29.083 29.083 28.925 0.158 RESID 158 (E): H 8.413 8.413 8.720 -0.307 RESID 159 (D): N 119.337 119.337 121.118 -1.781 RESID 159 (D): HA 4.163 4.163 4.183 -0.020 RESID 159 (D): C 177.065 177.065 178.511 -1.446 RESID 159 (D): CA 57.308 57.308 56.553 0.755 RESID 159 (D): CB 40.667 40.667 39.595 1.072 RESID 159 (D): H 7.329 7.329 7.607 -0.278 RESID 160 (W): N 117.384 117.384 119.816 -2.432 RESID 160 (W): HA 4.391 4.391 4.417 -0.026 RESID 160 (W): C 178.357 178.357 178.600 -0.243 RESID 160 (W): CA 60.353 60.353 59.360 0.993 RESID 160 (W): CB 29.756 29.756 29.601 0.155 RESID 160 (W): H 7.872 7.872 8.199 -0.327 RESID 161 (Q): N 118.338 118.338 119.288 -0.950 RESID 161 (Q): HA 3.833 3.833 4.015 -0.182 RESID 161 (Q): C 177.066 177.066 177.991 -0.925 RESID 161 (Q): CA 58.493 58.493 57.979 0.514 RESID 161 (Q): CB 29.093 29.093 27.624 1.469 RESID 161 (Q): H 8.823 8.823 8.761 0.062 RESID 162 (R): N 120.833 120.833 121.405 -0.572 RESID 162 (R): HA 4.050 4.050 4.200 -0.150 RESID 162 (R): C 178.447 178.447 178.609 -0.162 RESID 162 (R): CA 59.725 59.725 58.388 1.337 RESID 162 (R): CB 28.898 28.898 29.375 -0.477 RESID 162 (R): H 7.662 7.662 8.478 -0.816 RESID 163 (I): N 119.478 119.478 119.508 -0.030 RESID 163 (I): HA 3.282 3.282 3.907 -0.625 RESID 163 (I): C 178.936 178.936 177.848 1.088 RESID 163 (I): CA 65.831 65.831 63.475 2.356 RESID 163 (I): CB 38.371 38.371 36.778 1.593 RESID 163 (I): H 8.009 8.009 7.445 0.564 RESID 164 (Q): N 122.219 122.219 121.230 0.989 RESID 164 (Q): HA 4.017 4.017 3.905 0.112 RESID 164 (Q): C 178.019 178.019 177.580 0.439 RESID 164 (Q): CA 58.242 58.242 59.296 -1.054 RESID 164 (Q): CB 28.576 28.576 28.362 0.214 RESID 164 (Q): H 8.441 8.441 7.567 0.874 RESID 165 (D): N 121.480 121.480 117.883 3.597 RESID 165 (D): HA 4.373 4.373 4.487 -0.114 RESID 165 (D): C 180.142 180.142 178.641 1.501 RESID 165 (D): CA 57.720 57.720 57.166 0.555 RESID 165 (D): CB 39.564 39.564 39.810 -0.246 RESID 165 (D): H 8.843 8.843 8.296 0.547 RESID 166 (E): N 120.939 120.939 120.929 0.010 RESID 166 (E): HA 3.962 3.962 4.097 -0.135 RESID 166 (E): C 180.021 180.021 178.500 1.521 RESID 166 (E): CA 59.354 59.354 58.904 0.450 RESID 166 (E): CB 29.524 29.524 29.452 0.072 RESID 166 (E): H 8.482 8.482 7.519 0.963 RESID 167 (A): N 123.816 123.816 122.179 1.637 RESID 167 (A): HA 4.206 4.206 3.894 0.312 RESID 167 (A): C 180.762 180.762 179.073 1.689 RESID 167 (A): CA 55.303 55.303 55.205 0.098 RESID 167 (A): CB 17.851 17.851 18.415 -0.564 RESID 167 (A): H 8.043 8.043 8.198 -0.155 RESID 168 (D): N 120.367 120.367 119.179 1.188 RESID 168 (D): HA 4.409 4.409 4.213 0.196 RESID 168 (D): C 178.772 178.772 178.029 0.743 RESID 168 (D): CA 57.423 57.423 57.046 0.377 RESID 168 (D): CB 40.268 40.268 40.072 0.196 RESID 168 (D): H 8.937 8.937 8.506 0.431 RESID 169 (E): N 121.207 121.207 119.730 1.477 RESID 169 (E): HA 4.109 4.109 3.931 0.178 RESID 169 (E): C 178.804 178.804 178.729 0.075 RESID 169 (E): CA 59.319 59.319 59.272 0.047 RESID 169 (E): CB 28.912 28.912 29.698 -0.786 RESID 169 (E): H 8.131 8.131 7.563 0.568 RESID 170 (L): N 120.798 120.798 117.534 3.264 RESID 170 (L): HA 4.108 4.108 3.983 0.125 RESID 170 (L): C 179.005 179.005 178.246 0.759 RESID 170 (L): CA 58.216 58.216 57.648 0.568 RESID 170 (L): CB 41.823 41.823 41.551 0.272 RESID 170 (L): H 7.716 7.716 7.392 0.324 RESID 171 (T): N 118.410 118.410 112.599 5.811 RESID 171 (T): HA 4.033 4.033 3.895 0.138 RESID 171 (T): C 175.722 175.722 176.844 -1.122 RESID 171 (T): CA 68.211 68.211 65.921 2.290 RESID 171 (T): CB 68.433 68.433 68.163 0.270 RESID 171 (T): H 8.787 8.787 7.571 1.216 RESID 172 (R): N 118.962 118.962 122.321 -3.359 RESID 172 (R): HA 3.889 3.889 3.950 -0.061 RESID 172 (R): C 179.615 179.615 179.132 0.483 RESID 172 (R): CA 60.412 60.412 59.649 0.763 RESID 172 (R): CB 30.117 30.117 29.541 0.576 RESID 172 (R): H 8.174 8.174 7.602 0.572 RESID 173 (R): N 120.525 120.525 119.506 1.019 RESID 173 (R): HA 4.016 4.016 4.085 -0.069 RESID 173 (R): C 175.625 175.625 178.950 -3.325 RESID 173 (R): CA 59.615 59.615 59.105 0.510 RESID 173 (R): CB 30.725 30.725 29.682 1.043 RESID 173 (R): H 8.059 8.059 7.671 0.388 RESID 174 (F): N 118.413 118.413 119.810 -1.397 RESID 174 (F): HA 4.304 4.304 4.402 -0.098 RESID 174 (F): C 178.136 178.136 178.156 -0.020 RESID 174 (F): CA 63.652 63.652 60.945 2.707 RESID 174 (F): CB 40.569 40.569 38.199 2.370 RESID 174 (F): H 8.605 8.605 8.383 0.222 RESID 175 (V): N 118.869 118.869 118.655 0.214 RESID 175 (V): HA 3.390 3.390 3.603 -0.213 RESID 175 (V): C 177.122 177.122 178.426 -1.304 RESID 175 (V): CA 67.391 67.391 65.996 1.395 RESID 175 (V): CB 31.778 31.778 30.683 1.095 RESID 175 (V): H 8.801 8.801 8.689 0.112 RESID 176 (A): N 120.263 120.263 122.542 -2.279 RESID 176 (A): HA 4.170 4.170 4.016 0.154 RESID 176 (A): C 181.667 181.667 180.016 1.651 RESID 176 (A): CA 55.159 55.159 55.066 0.093 RESID 176 (A): CB 17.793 17.793 18.351 -0.558 RESID 176 (A): H 8.039 8.039 8.344 -0.305 RESID 177 (L): N 121.378 121.378 118.290 3.088 RESID 177 (L): HA 3.944 3.944 3.833 0.111 RESID 177 (L): C 178.692 178.692 179.073 -0.381 RESID 177 (L): CA 58.702 58.702 57.789 0.913 RESID 177 (L): CB 41.555 41.555 41.524 0.031 RESID 177 (L): H 7.651 7.651 8.174 -0.523 RESID 178 (M): N 118.605 118.605 118.067 0.538 RESID 178 (M): HA 3.560 3.560 3.762 -0.202 RESID 178 (M): C 181.525 181.525 178.396 3.129 RESID 178 (M): CA 59.768 59.768 58.822 0.946 RESID 178 (M): CB 33.574 33.574 32.136 1.438 RESID 178 (M): H 7.956 7.956 7.565 0.391 RESID 179 (D): N 121.234 121.234 119.335 1.899 RESID 179 (D): HA 4.373 4.373 4.330 0.043 RESID 179 (D): C 177.757 177.757 178.544 -0.787 RESID 179 (D): CA 57.006 57.006 56.691 0.316 RESID 179 (D): CB 39.984 39.984 40.266 -0.282 RESID 179 (D): H 9.035 9.035 7.833 1.202 RESID 180 (A): N 120.158 120.158 119.000 1.158 RESID 180 (A): HA 4.365 4.365 4.178 0.187 RESID 180 (A): C 177.950 177.950 178.413 -0.463 RESID 180 (A): CA 52.348 52.348 52.879 -0.531 RESID 180 (A): CB 19.179 19.179 19.200 -0.021 RESID 180 (A): H 7.683 7.683 7.606 0.077 RESID 181 (G): N 107.101 107.101 106.780 0.321 RESID 181 (G): C 175.669 175.669 174.388 1.281 RESID 181 (G): CA 45.541 45.541 44.843 0.698 RESID 181 (G): H 7.927 7.927 7.899 0.028 RESID 182 (E): N 120.004 120.004 120.655 -0.651 RESID 182 (E): HA 4.701 4.701 4.779 -0.078 RESID 182 (E): CA 54.247 54.247 52.905 1.342 RESID 182 (E): CB 28.670 28.670 29.493 -0.823 RESID 182 (E): H 7.912 7.912 7.717 0.195 RESID 183 (P): HA 4.728 4.728 4.520 0.208 RESID 183 (P): C 177.189 177.189 177.612 -0.423 RESID 183 (P): CA 62.636 62.636 62.558 0.078 RESID 183 (P): CB 33.034 33.034 32.446 0.588 RESID 184 (A): N 125.010 125.010 123.472 1.538 RESID 184 (A): HA 3.396 3.396 3.733 -0.337 RESID 184 (A): C 173.398 173.398 177.637 -4.239 RESID 184 (A): CA 54.261 54.261 54.519 -0.258 RESID 184 (A): CB 19.285 19.285 18.618 0.667 RESID 184 (A): H 9.112 9.112 8.757 0.355 RESID 185 (D): N 106.988 106.988 115.963 -8.975 RESID 185 (D): HA 4.485 4.485 4.498 -0.013 RESID 185 (D): C 176.800 176.800 175.634 1.166 RESID 185 (D): CA 51.008 51.008 53.060 -2.052 RESID 185 (D): CB 39.468 39.468 40.053 -0.585 RESID 185 (D): H 7.375 7.375 8.434 -1.059 RESID 186 (S): N 113.365 113.365 115.839 -2.474 RESID 186 (S): HA 4.349 4.349 4.447 -0.098 RESID 186 (S): C 174.737 174.737 175.378 -0.641 RESID 186 (S): CA 57.828 57.828 58.523 -0.695 RESID 186 (S): CB 65.878 65.878 64.634 1.244 RESID 186 (S): H 7.696 7.696 7.279 0.417 RESID 187 (E): N 121.843 121.843 123.790 -1.947 RESID 187 (E): HA 3.703 3.703 3.913 -0.210 RESID 187 (E): C 178.232 178.232 179.067 -0.835 RESID 187 (E): CA 60.728 60.728 60.472 0.256 RESID 187 (E): CB 29.327 29.327 29.580 -0.253 RESID 187 (E): H 9.078 9.078 8.955 0.123 RESID 188 (G): N 103.283 103.283 107.029 -3.746 RESID 188 (G): C 176.869 176.869 175.687 1.182 RESID 188 (G): CA 47.233 47.233 47.044 0.189 RESID 188 (G): H 8.692 8.692 8.438 0.254 RESID 189 (A): N 125.657 125.657 123.991 1.666 RESID 189 (A): HA 4.047 4.047 3.758 0.289 RESID 189 (A): C 179.581 179.581 179.246 0.335 RESID 189 (A): CA 55.451 55.451 54.620 0.831 RESID 189 (A): CB 18.294 18.294 18.390 -0.096 RESID 189 (A): H 7.713 7.713 7.754 -0.041 RESID 190 (M): N 117.427 117.427 117.804 -0.377 RESID 190 (M): HA 4.087 4.087 4.154 -0.067 RESID 190 (M): C 178.703 178.703 178.064 0.639 RESID 190 (M): CA 60.533 60.533 58.587 1.946 RESID 190 (M): CB 33.787 33.787 32.326 1.461 RESID 190 (M): H 8.583 8.583 8.665 -0.082 RESID 191 (D): N 119.773 119.773 121.474 -1.701 RESID 191 (D): HA 4.279 4.279 4.533 -0.254 RESID 191 (D): C 178.510 178.510 178.567 -0.057 RESID 191 (D): CA 57.263 57.263 58.124 -0.861 RESID 191 (D): CB 39.160 39.160 40.179 -1.020 RESID 191 (D): H 8.834 8.834 8.428 0.406 RESID 192 (A): N 123.732 123.732 122.185 1.547 RESID 192 (A): HA 3.910 3.910 3.988 -0.078 RESID 192 (A): C 179.009 179.009 179.360 -0.351 RESID 192 (A): CA 55.401 55.401 54.995 0.406 RESID 192 (A): CB 15.776 15.776 17.669 -1.893 RESID 192 (A): H 7.540 7.540 7.546 -0.006 RESID 193 (A): N 120.769 120.769 121.701 -0.932 RESID 193 (A): HA 4.354 4.354 4.207 0.147 RESID 193 (A): C 179.458 179.458 179.363 0.095 RESID 193 (A): CA 55.620 55.620 55.134 0.486 RESID 193 (A): CB 18.502 18.502 18.607 -0.105 RESID 193 (A): H 8.440 8.440 7.975 0.465 RESID 194 (E): N 121.975 121.975 118.060 3.915 RESID 194 (E): HA 4.371 4.371 4.077 0.293 RESID 194 (E): C 178.606 178.606 178.257 0.349 RESID 194 (E): CA 58.904 58.904 59.139 -0.235 RESID 194 (E): CB 27.359 27.359 29.357 -1.998 RESID 194 (E): H 8.806 8.806 8.477 0.329 RESID 195 (D): N 121.176 121.176 120.500 0.676 RESID 195 (D): HA 4.426 4.426 4.457 -0.031 RESID 195 (D): C 179.914 179.914 178.236 1.678 RESID 195 (D): CA 57.475 57.475 56.618 0.857 RESID 195 (D): CB 39.683 39.683 40.875 -1.192 RESID 195 (D): H 8.250 8.250 8.445 -0.195 RESID 196 (H): N 124.831 124.831 120.167 4.664 RESID 196 (H): HA 4.143 4.143 4.224 -0.081 RESID 196 (H): C 177.773 177.773 177.222 0.551 RESID 196 (H): CA 61.599 61.599 58.929 2.670 RESID 196 (H): CB 31.552 31.552 30.453 1.099 RESID 196 (H): H 8.842 8.842 8.162 0.680 RESID 197 (R): N 123.018 123.018 119.723 3.295 RESID 197 (R): HA 3.004 3.004 2.954 0.050 RESID 197 (R): C 178.621 178.621 178.629 -0.008 RESID 197 (R): CA 60.179 60.179 59.907 0.272 RESID 197 (R): CB 30.426 30.426 30.026 0.401 RESID 197 (R): H 8.325 8.325 8.452 -0.127 RESID 198 (Q): N 115.046 115.046 116.277 -1.231 RESID 198 (Q): HA 3.778 3.778 3.935 -0.157 RESID 198 (Q): C 178.999 178.999 178.738 0.261 RESID 198 (Q): CA 58.442 58.442 58.333 0.109 RESID 198 (Q): CB 27.761 27.761 28.055 -0.294 RESID 198 (Q): H 8.371 8.371 7.686 0.685 RESID 199 (G): N 109.022 109.022 108.302 0.720 RESID 199 (G): C 175.396 175.396 175.368 0.028 RESID 199 (G): CA 47.052 47.052 46.417 0.635 RESID 199 (G): H 8.185 8.185 7.625 0.560 RESID 200 (I): N 123.296 123.296 120.723 2.573 RESID 200 (I): HA 3.451 3.451 4.095 -0.644 RESID 200 (I): C 178.377 178.377 176.798 1.579 RESID 200 (I): CA 65.617 65.617 61.677 3.940 RESID 200 (I): CB 36.693 36.693 37.242 -0.549 RESID 200 (I): H 7.436 7.436 7.830 -0.394 RESID 201 (A): N 121.295 121.295 123.537 -2.242 RESID 201 (A): HA 4.565 4.565 3.855 0.710 RESID 201 (A): C 179.525 179.525 178.574 0.951 RESID 201 (A): CA 53.110 53.110 54.353 -1.243 RESID 201 (A): CB 18.074 18.074 18.955 -0.881 RESID 201 (A): H 7.746 7.746 8.014 -0.268 RESID 202 (R): N 115.771 115.771 115.818 -0.047 RESID 202 (R): HA 3.889 3.889 4.045 -0.156 RESID 202 (R): C 178.002 178.002 176.681 1.321 RESID 202 (R): CA 58.396 58.396 58.310 0.086 RESID 202 (R): CB 31.285 31.285 30.326 0.959 RESID 202 (R): H 7.992 7.992 7.873 0.119 RESID 203 (N): N 112.255 112.255 113.439 -1.184 RESID 203 (N): HA 4.492 4.492 4.593 -0.101 RESID 203 (N): C 179.670 179.670 175.380 4.290 RESID 203 (N): CA 53.932 53.932 53.475 0.457 RESID 203 (N): CB 40.583 40.583 38.616 1.967 RESID 203 (N): H 7.780 7.780 7.705 0.075 RESID 204 (H): N 118.323 118.323 115.876 2.447 RESID 204 (H): HA 4.615 4.615 4.759 -0.144 RESID 204 (H): C 172.094 172.094 174.778 -2.684 RESID 204 (H): CA 59.189 59.189 58.115 1.074 RESID 204 (H): CB 32.953 32.953 33.774 -0.821 RESID 204 (H): H 8.599 8.599 7.700 0.899 RESID 205 (Y): N 111.784 111.784 115.596 -3.812 RESID 205 (Y): HA 4.324 4.324 4.583 -0.259 RESID 205 (Y): C 173.274 173.274 173.794 -0.520 RESID 205 (Y): CA 56.395 56.395 59.254 -2.858 RESID 205 (Y): CB 39.387 39.387 39.821 -0.434 RESID 205 (Y): H 7.208 7.208 8.113 -0.905 RESID 206 (D): N 116.772 116.772 115.191 1.581 RESID 206 (D): HA 4.045 4.045 4.320 -0.275 RESID 206 (D): C 175.574 175.574 174.738 0.836 RESID 206 (D): CA 56.411 56.411 53.786 2.625 RESID 206 (D): CB 40.246 40.246 39.026 1.220 RESID 206 (D): H 8.291 8.291 6.754 1.537 RESID 207 (C): N 126.400 126.400 120.329 6.071 RESID 207 (C): HA 4.706 4.706 4.220 0.486 RESID 207 (C): C 172.727 172.727 176.667 -3.940 RESID 207 (C): CA 57.875 57.875 60.273 -2.398 RESID 207 (C): CB 26.980 26.980 25.491 1.488 RESID 207 (C): H 7.526 7.526 7.995 -0.469 RESID 208 (G): N 113.539 113.539 112.502 1.037 RESID 208 (G): C 173.758 173.758 174.694 -0.936 RESID 208 (G): CA 44.568 44.568 45.007 -0.439 RESID 208 (G): H 8.431 8.431 8.289 0.142 RESID 209 (Y): N 116.781 116.781 120.374 -3.593 RESID 209 (Y): HA 4.023 4.023 4.344 -0.321 RESID 209 (Y): C 178.056 178.056 178.522 -0.466 RESID 209 (Y): CA 65.058 65.058 61.461 3.597 RESID 209 (Y): CB 38.130 38.130 38.286 -0.156 RESID 209 (Y): H 8.405 8.405 9.037 -0.632 RESID 210 (E): N 120.275 120.275 118.277 1.998 RESID 210 (E): HA 4.097 4.097 4.051 0.046 RESID 210 (E): C 179.035 179.035 178.786 0.249 RESID 210 (E): CA 60.149 60.149 60.079 0.070 RESID 210 (E): CB 28.289 28.289 28.846 -0.557 RESID 210 (E): H 8.942 8.942 8.674 0.268 RESID 211 (M): N 120.785 120.785 119.237 1.548 RESID 211 (M): HA 4.277 4.277 4.186 0.091 RESID 211 (M): C 177.394 177.394 177.675 -0.281 RESID 211 (M): CA 57.341 57.341 58.996 -1.655 RESID 211 (M): CB 31.808 31.808 32.677 -0.869 RESID 211 (M): H 7.990 7.990 7.777 0.213 RESID 212 (H): N 120.037 120.037 118.294 1.743 RESID 212 (H): HA 4.051 4.051 4.024 0.027 RESID 212 (H): C 177.878 177.878 177.324 0.554 RESID 212 (H): CA 59.447 59.447 59.066 0.381 RESID 212 (H): CB 33.661 33.661 30.443 3.218 RESID 212 (H): H 8.664 8.664 8.765 -0.101 RESID 213 (T): N 107.355 107.355 112.238 -4.883 RESID 213 (T): HA 3.758 3.758 3.931 -0.173 RESID 213 (T): C 175.832 175.832 175.960 -0.128 RESID 213 (T): CA 65.631 65.631 66.185 -0.554 RESID 213 (T): CB 68.547 68.547 68.634 -0.087 RESID 213 (T): H 8.342 8.342 7.766 0.576 RESID 214 (C): N 122.636 122.636 121.084 1.552 RESID 214 (C): HA 4.028 4.028 4.092 -0.064 RESID 214 (C): C 177.653 177.653 176.677 0.976 RESID 214 (C): CA 60.545 60.545 61.570 -1.025 RESID 214 (C): CB 36.093 36.093 26.152 9.941 RESID 214 (C): H 7.295 7.295 7.598 -0.303 RESID 215 (L): N 122.021 122.021 118.768 3.253 RESID 215 (L): HA 3.478 3.478 4.004 -0.526 RESID 215 (L): C 176.567 176.567 179.149 -2.582 RESID 215 (L): CA 57.666 57.666 57.173 0.493 RESID 215 (L): CB 41.068 41.068 40.830 0.238 RESID 215 (L): H 8.163 8.163 7.556 0.607 RESID 216 (G): N 101.954 101.954 107.275 -5.321 RESID 216 (G): C 174.545 174.545 175.821 -1.276 RESID 216 (G): CA 47.531 47.531 47.052 0.479 RESID 216 (G): H 8.061 8.061 7.473 0.588 RESID 217 (E): N 115.494 115.494 120.757 -5.263 RESID 217 (E): HA 4.022 4.022 4.234 -0.212 RESID 217 (E): C 180.055 180.055 179.572 0.483 RESID 217 (E): CA 58.558 58.558 58.475 0.083 RESID 217 (E): CB 28.982 28.982 29.880 -0.898 RESID 217 (E): H 7.665 7.665 7.534 0.131 RESID 218 (M): N 123.559 123.559 118.396 5.163 RESID 218 (M): HA 4.108 4.108 4.145 -0.037 RESID 218 (M): C 179.022 179.022 177.516 1.506 RESID 218 (M): CA 58.294 58.294 58.649 -0.355 RESID 218 (M): CB 31.858 31.858 31.978 -0.120 RESID 218 (M): H 7.695 7.695 7.748 -0.053 RESID 219 (Y): N 115.943 115.943 117.964 -2.021 RESID 219 (Y): HA 4.210 4.210 4.220 -0.010 RESID 219 (Y): C 176.345 176.345 177.275 -0.930 RESID 219 (Y): CA 56.844 56.844 60.099 -3.255 RESID 219 (Y): CB 36.205 36.205 38.545 -2.341 RESID 219 (Y): H 7.647 7.647 7.709 -0.062 RESID 220 (V): N 109.492 109.492 115.413 -5.921 RESID 220 (V): HA 3.992 3.992 4.143 -0.151 RESID 220 (V): C 176.069 176.069 177.636 -1.567 RESID 220 (V): CA 62.230 62.230 63.911 -1.681 RESID 220 (V): CB 32.986 32.986 31.904 1.082 RESID 220 (V): H 6.867 6.867 7.908 -1.041 RESID 221 (S): N 115.769 115.769 116.617 -0.848 RESID 221 (S): HA 4.342 4.342 4.264 0.078 RESID 221 (S): C 174.451 174.451 175.108 -0.657 RESID 221 (S): CA 60.195 60.195 60.956 -0.761 RESID 221 (S): CB 63.468 63.468 63.708 -0.240 RESID 221 (S): H 8.324 8.324 7.746 0.578 RESID 222 (D): N 122.593 122.593 122.479 0.114 RESID 222 (D): HA 4.947 4.947 4.791 0.156 RESID 222 (D): C 176.099 176.099 176.329 -0.230 RESID 222 (D): CA 52.671 52.671 54.422 -1.751 RESID 222 (D): CB 41.530 41.530 41.103 0.427 RESID 222 (D): H 8.445 8.445 7.685 0.760 RESID 223 (E): N 124.517 124.517 126.576 -2.059 RESID 223 (E): HA 4.356 4.356 4.026 0.330 RESID 223 (E): C 177.551 177.551 177.994 -0.443 RESID 223 (E): CA 58.612 58.612 58.609 0.003 RESID 223 (E): CB 29.295 29.295 29.600 -0.305 RESID 223 (E): H 8.871 8.871 8.875 -0.004 RESID 224 (R): N 117.891 117.891 120.317 -2.426 RESID 224 (R): HA 4.082 4.082 4.132 -0.050 RESID 224 (R): C 181.141 181.141 178.278 2.863 RESID 224 (R): CA 58.545 58.545 59.217 -0.672 RESID 224 (R): CB 30.732 30.732 29.891 0.841 RESID 224 (R): H 8.447 8.447 8.461 -0.014 RESID 225 (F): N 117.513 117.513 117.668 -0.155 RESID 225 (F): HA 4.057 4.057 4.190 -0.133 RESID 225 (F): C 178.185 178.185 177.768 0.417 RESID 225 (F): CA 61.886 61.886 61.066 0.820 RESID 225 (F): CB 39.646 39.646 38.211 1.435 RESID 225 (F): H 7.735 7.735 8.008 -0.273 RESID 226 (T): N 116.397 116.397 117.390 -0.993 RESID 226 (T): HA 3.690 3.690 3.984 -0.294 RESID 226 (T): C 176.108 176.108 176.707 -0.599 RESID 226 (T): CA 67.219 67.219 67.049 0.170 RESID 226 (T): CB 68.688 68.688 68.651 0.037 RESID 226 (T): H 8.417 8.417 7.800 0.617 RESID 227 (R): N 116.543 116.543 120.926 -4.383 RESID 227 (R): HA 3.964 3.964 3.930 0.034 RESID 227 (R): C 178.922 178.922 178.718 0.204 RESID 227 (R): CA 59.353 59.353 59.613 -0.260 RESID 227 (R): CB 30.354 30.354 30.179 0.175 RESID 227 (R): H 8.282 8.282 8.342 -0.060 RESID 228 (N): N 116.790 116.790 117.251 -0.461 RESID 228 (N): HA 4.576 4.576 4.487 0.089 RESID 228 (N): C 177.740 177.740 177.314 0.426 RESID 228 (N): CA 55.458 55.458 55.597 -0.139 RESID 228 (N): CB 38.157 38.157 38.496 -0.339 RESID 228 (N): H 7.091 7.091 7.808 -0.717 RESID 229 (I): N 122.473 122.473 121.397 1.076 RESID 229 (I): HA 3.814 3.814 3.836 -0.022 RESID 229 (I): C 178.549 178.549 177.672 0.877 RESID 229 (I): CA 65.132 65.132 64.891 0.241 RESID 229 (I): CB 39.627 39.627 38.435 1.192 RESID 229 (I): H 8.470 8.470 8.368 0.102 RESID 230 (D): N 118.965 118.965 120.443 -1.478 RESID 230 (D): HA 4.660 4.660 4.656 0.004 RESID 230 (D): C 177.426 177.426 178.091 -0.665 RESID 230 (D): CA 55.758 55.758 55.944 -0.186 RESID 230 (D): CB 39.019 39.019 39.598 -0.579 RESID 230 (D): H 9.061 9.061 8.975 0.086 RESID 231 (A): N 123.431 123.431 122.479 0.952 RESID 231 (A): HA 4.045 4.045 3.979 0.066 RESID 231 (A): C 179.506 179.506 178.230 1.276 RESID 231 (A): CA 54.896 54.896 54.622 0.274 RESID 231 (A): CB 18.258 18.258 18.034 0.224 RESID 231 (A): H 7.099 7.099 7.571 -0.472 RESID 232 (A): N 115.904 115.904 119.095 -3.191 RESID 232 (A): HA 4.188 4.188 4.247 -0.059 RESID 232 (A): C 178.168 178.168 176.912 1.256 RESID 232 (A): CA 53.726 53.726 52.850 0.876 RESID 232 (A): CB 19.726 19.726 19.949 -0.223 RESID 232 (A): H 7.467 7.467 7.880 -0.413 RESID 233 (K): N 116.443 116.443 115.463 0.980 RESID 233 (K): HA 4.457 4.457 4.535 -0.078 RESID 233 (K): CA 54.429 54.429 53.867 0.562 RESID 233 (K): CB 34.938 34.938 32.259 2.679 RESID 233 (K): H 6.702 6.702 8.012 -1.310 RESID 234 (P): HA 4.283 4.283 4.425 -0.142 RESID 234 (P): C 177.388 177.388 177.873 -0.485 RESID 234 (P): CA 64.155 64.155 63.053 1.102 RESID 234 (P): CB 31.775 31.775 31.750 0.025 RESID 235 (G): N 112.598 112.598 111.476 1.122 RESID 235 (G): C 174.838 174.838 175.850 -1.012 RESID 235 (G): CA 45.122 45.122 45.490 -0.368 RESID 235 (G): H 8.726 8.726 8.659 0.067 RESID 236 (L): N 126.543 126.543 120.146 6.397 RESID 236 (L): HA 4.264 4.264 4.154 0.110 RESID 236 (L): C 177.274 177.274 178.191 -0.917 RESID 236 (L): CA 58.013 58.013 57.880 0.133 RESID 236 (L): CB 41.669 41.669 41.268 0.401 RESID 236 (L): H 7.921 7.921 7.217 0.704 RESID 237 (A): N 125.981 125.981 120.509 5.472 RESID 237 (A): HA 3.773 3.773 4.073 -0.300 RESID 237 (A): C 179.070 179.070 179.152 -0.082 RESID 237 (A): CA 56.547 56.547 54.902 1.645 RESID 237 (A): CB 18.088 18.088 17.894 0.194 RESID 237 (A): H 10.961 10.961 8.491 2.470 RESID 238 (A): N 118.198 118.198 121.946 -3.748 RESID 238 (A): HA 3.790 3.790 4.063 -0.273 RESID 238 (A): C 178.912 178.912 179.132 -0.220 RESID 238 (A): CA 54.698 54.698 54.698 -0.000 RESID 238 (A): CB 17.646 17.646 18.399 -0.753 RESID 238 (A): H 8.188 8.188 7.690 0.498 RESID 239 (Y): N 121.129 121.129 120.549 0.580 RESID 239 (Y): HA 4.073 4.073 4.452 -0.379 RESID 239 (Y): C 177.760 177.760 177.686 0.074 RESID 239 (Y): CA 62.241 62.241 61.253 0.988 RESID 239 (Y): CB 39.925 39.925 38.722 1.203 RESID 239 (Y): H 7.938 7.938 7.998 -0.060 RESID 240 (M): N 116.413 116.413 116.864 -0.451 RESID 240 (M): HA 3.288 3.288 4.203 -0.915 RESID 240 (M): C 177.911 177.911 177.944 -0.033 RESID 240 (M): CA 60.402 60.402 59.051 1.351 RESID 240 (M): CB 33.193 33.193 32.501 0.692 RESID 240 (M): H 9.197 9.197 8.405 0.792 RESID 241 (R): N 118.336 118.336 121.630 -3.294 RESID 241 (R): HA 3.386 3.386 3.829 -0.443 RESID 241 (R): C 178.167 178.167 177.931 0.236 RESID 241 (R): CA 60.834 60.834 59.850 0.984 RESID 241 (R): CB 28.264 28.264 29.960 -1.696 RESID 241 (R): H 8.562 8.562 8.049 0.513 RESID 242 (D): N 119.202 119.202 118.173 1.029 RESID 242 (D): HA 4.166 4.166 4.338 -0.172 RESID 242 (D): C 178.740 178.740 178.065 0.675 RESID 242 (D): CA 57.579 57.579 56.821 0.758 RESID 242 (D): CB 39.929 39.929 39.390 0.539 RESID 242 (D): H 8.011 8.011 7.920 0.091 RESID 243 (A): N 127.170 127.170 122.859 4.311 RESID 243 (A): HA 4.418 4.418 4.098 0.320 RESID 243 (A): C 179.897 179.897 179.867 0.030 RESID 243 (A): CA 55.028 55.028 54.574 0.454 RESID 243 (A): CB 19.197 19.197 18.469 0.728 RESID 243 (A): H 8.633 8.633 7.163 1.470 RESID 244 (I): N 120.743 120.743 119.096 1.647 RESID 244 (I): HA 3.568 3.568 3.647 -0.079 RESID 244 (I): C 179.650 179.650 177.813 1.837 RESID 244 (I): CA 65.853 65.853 65.079 0.774 RESID 244 (I): CB 37.636 37.636 37.768 -0.132 RESID 244 (I): H 8.948 8.948 8.415 0.533 RESID 245 (L): N 121.766 121.766 122.189 -0.423 RESID 245 (L): HA 4.010 4.010 3.902 0.108 RESID 245 (L): C 179.141 179.141 178.535 0.606 RESID 245 (L): CA 58.606 58.606 57.659 0.947 RESID 245 (L): CB 41.110 41.110 40.940 0.170 RESID 245 (L): H 8.359 8.359 8.510 -0.151 RESID 246 (A): N 121.188 121.188 120.530 0.658 RESID 246 (A): HA 4.091 4.091 3.817 0.274 RESID 246 (A): C 180.846 180.846 179.240 1.606 RESID 246 (A): CA 55.339 55.339 55.255 0.084 RESID 246 (A): CB 17.063 17.063 18.012 -0.949 RESID 246 (A): H 8.105 8.105 8.449 -0.344 RESID 247 (N): N 117.308 117.308 117.506 -0.198 RESID 247 (N): HA 4.592 4.592 4.196 0.396 RESID 247 (N): C 177.222 177.222 177.136 0.086 RESID 247 (N): CA 56.445 56.445 55.728 0.717 RESID 247 (N): CB 40.427 40.427 38.327 2.100 RESID 247 (N): H 8.973 8.973 7.861 1.112 RESID 248 (A): N 124.315 124.315 120.511 3.804 RESID 248 (A): HA 3.865 3.865 4.195 -0.330 RESID 248 (A): C 180.895 180.895 179.085 1.810 RESID 248 (A): CA 55.902 55.902 54.582 1.320 RESID 248 (A): CB 18.237 18.237 18.527 -0.290 RESID 248 (A): H 8.393 8.393 7.931 0.462 RESID 249 (V): N 120.298 120.298 119.615 0.683 RESID 249 (V): HA 3.583 3.583 3.671 -0.088 RESID 249 (V): C 179.533 179.533 177.817 1.716 RESID 249 (V): CA 66.708 66.708 65.450 1.258 RESID 249 (V): CB 31.434 31.434 31.464 -0.030 RESID 249 (V): H 8.168 8.168 7.348 0.820 RESID 250 (R): N 116.524 116.524 117.360 -0.836 RESID 250 (R): HA 4.278 4.278 4.010 0.268 RESID 250 (R): C 176.257 176.257 177.598 -1.341 RESID 250 (R): CA 58.005 58.005 58.557 -0.552 RESID 250 (R): CB 28.896 28.896 29.682 -0.786 RESID 250 (R): H 7.570 7.570 7.512 0.058 RESID 251 (H): N 115.958 115.958 117.121 -1.163 RESID 251 (H): HA 4.495 4.495 4.594 -0.099 RESID 251 (H): C 173.281 173.281 175.754 -2.473 RESID 251 (H): CA 56.690 56.690 55.958 0.732 RESID 251 (H): CB 28.790 28.790 30.627 -1.837 RESID 251 (H): H 7.196 7.196 7.271 -0.075 RESID 252 (T): N 118.184 118.184 118.795 -0.611 RESID 252 (T): HA 4.519 4.519 4.111 0.408 RESID 252 (T): CA 60.772 60.772 62.717 -1.944 RESID 252 (T): CB 70.092 70.092 69.148 0.944 RESID 252 (T): H 7.467 7.467 8.063 -0.596 N HA C CA CB H RESID 113 (N): 5.690 0.314 0.624 -0.661 -0.430 0.435 RESID 114 (L): 1.342 0.338 0.989 0.019 1.401 0.165 RESID 115 (T): 2.577 0.039 ----- 2.084 -1.232 1.244 RESID 116 (P): ----- 0.004 0.509 0.536 -0.080 ----- RESID 117 (E): -0.474 -0.102 0.526 1.161 0.011 -0.065 RESID 118 (E): -0.002 -0.172 -0.611 0.275 2.460 -0.047 RESID 119 (K): -1.769 -0.391 -1.424 1.057 0.332 0.195 RESID 120 (F): -3.245 -0.216 1.551 0.746 -0.581 0.131 RESID 121 (E): 1.052 -0.067 -0.705 0.414 -0.005 -0.195 RESID 122 (V): -2.857 -0.253 -0.087 0.052 0.507 -0.562 RESID 123 (F): -3.028 -0.031 1.227 0.101 1.728 0.107 RESID 124 (G): 2.102 ----- -0.096 1.267 ----- 0.557 RESID 125 (D): 0.271 -0.267 1.226 1.263 1.608 0.070 RESID 126 (F): 0.428 -0.346 -0.652 0.141 -1.627 -0.268 RESID 127 (D): -2.743 -0.101 ----- -2.324 0.497 -0.554 RESID 128 (P): ----- 0.830 -0.592 0.730 2.396 ----- RESID 129 (D): -1.354 0.267 -0.209 -0.418 1.150 -0.764 RESID 130 (Q): -1.812 -0.053 ----- -0.659 -0.009 -1.320 RESID 131 (Y): 0.449 0.371 -0.794 -0.475 2.023 -0.297 RESID 132 (E): -1.841 0.109 0.022 0.440 0.635 -0.876 RESID 133 (E): 1.914 -0.128 -0.397 0.909 -0.489 -0.120 RESID 134 (E): 3.400 -0.123 -0.738 0.646 0.030 -0.387 RESID 135 (V): -0.634 0.506 0.374 -0.783 0.434 0.061 RESID 136 (R): 0.393 0.406 ----- 1.035 1.371 -0.476 RESID 137 (E): 0.841 -0.250 0.706 0.923 0.377 0.855 RESID 138 (R): -4.068 -0.518 ----- 0.387 -0.306 0.271 RESID 139 (W): 3.723 -0.810 -0.231 0.931 1.851 0.823 RESID 140 (G): 0.644 ----- -1.532 0.415 ----- 0.077 RESID 141 (N): -0.946 0.192 0.687 -0.315 -1.402 -0.376 RESID 142 (T): -2.722 0.345 0.304 -0.312 2.859 0.200 RESID 143 (D): 3.481 0.027 1.001 1.783 0.043 0.322 RESID 144 (A): -2.499 0.341 0.272 0.872 0.302 0.451 RESID 145 (Y): -2.852 0.021 -0.346 1.562 1.843 0.072 RESID 146 (R): 1.617 0.105 1.225 0.640 0.059 0.109 RESID 147 (Q): 0.862 -0.003 0.250 0.873 0.545 0.904 RESID 148 (S): -1.074 0.093 1.363 0.709 0.314 0.365 RESID 149 (K): -1.196 -0.009 ----- -0.308 -0.392 0.472 RESID 150 (E): -0.962 0.043 0.563 -0.342 0.306 -0.204 RESID 151 (K): 3.951 -0.494 0.201 1.314 0.429 -0.026 RESID 152 (T): -6.733 -1.113 1.314 0.638 2.158 -0.116 RESID 153 (A): -1.001 -0.013 0.144 0.302 0.357 -0.661 RESID 154 (S): -3.003 0.101 0.014 -0.211 -0.654 -0.363 RESID 155 (Y): -1.488 0.835 0.637 -4.840 -1.242 -0.880 RESID 156 (T): 2.272 -0.004 0.364 0.711 -0.002 2.130 RESID 157 (K): 0.191 -0.286 -1.495 1.504 0.460 0.224 RESID 158 (E): -2.952 -0.054 0.720 0.835 0.158 -0.307 RESID 159 (D): -1.781 -0.020 -1.446 0.755 1.072 -0.278 RESID 160 (W): -2.432 -0.026 -0.243 0.993 0.155 -0.327 RESID 161 (Q): -0.950 -0.182 -0.925 0.514 1.469 0.062 RESID 162 (R): -0.572 -0.150 -0.162 1.337 -0.477 -0.816 RESID 163 (I): -0.030 -0.625 1.088 2.356 1.593 0.564 RESID 164 (Q): 0.989 0.112 0.439 -1.054 0.214 0.874 RESID 165 (D): 3.597 -0.114 1.501 0.555 -0.246 0.547 RESID 166 (E): 0.010 -0.135 1.521 0.450 0.072 0.963 RESID 167 (A): 1.637 0.312 1.689 0.098 -0.564 -0.155 RESID 168 (D): 1.188 0.196 0.743 0.377 0.196 0.431 RESID 169 (E): 1.477 0.178 0.075 0.047 -0.786 0.568 RESID 170 (L): 3.264 0.125 0.759 0.568 0.272 0.324 RESID 171 (T): 5.811 0.138 -1.122 2.290 0.270 1.216 RESID 172 (R): -3.359 -0.061 0.483 0.763 0.576 0.572 RESID 173 (R): 1.019 -0.069 -3.325 0.510 1.043 0.388 RESID 174 (F): -1.397 -0.098 -0.020 2.707 2.370 0.222 RESID 175 (V): 0.214 -0.213 -1.304 1.395 1.095 0.112 RESID 176 (A): -2.279 0.154 1.651 0.093 -0.558 -0.305 RESID 177 (L): 3.088 0.111 -0.381 0.913 0.031 -0.523 RESID 178 (M): 0.538 -0.202 3.129 0.946 1.438 0.391 RESID 179 (D): 1.899 0.043 -0.787 0.316 -0.282 1.202 RESID 180 (A): 1.158 0.187 -0.463 -0.531 -0.021 0.077 RESID 181 (G): 0.321 ----- 1.281 0.698 ----- 0.028 RESID 182 (E): -0.651 -0.078 ----- 1.342 -0.823 0.195 RESID 183 (P): ----- 0.208 -0.423 0.078 0.588 ----- RESID 184 (A): 1.538 -0.337 -4.239 -0.258 0.667 0.355 RESID 185 (D): -8.975 -0.013 1.166 -2.052 -0.585 -1.059 RESID 186 (S): -2.474 -0.098 -0.641 -0.695 1.244 0.417 RESID 187 (E): -1.947 -0.210 -0.835 0.256 -0.253 0.123 RESID 188 (G): -3.746 ----- 1.182 0.189 ----- 0.254 RESID 189 (A): 1.666 0.289 0.335 0.831 -0.096 -0.041 RESID 190 (M): -0.377 -0.067 0.639 1.946 1.461 -0.082 RESID 191 (D): -1.701 -0.254 -0.057 -0.861 -1.020 0.406 RESID 192 (A): 1.547 -0.078 -0.351 0.406 -1.893 -0.006 RESID 193 (A): -0.932 0.147 0.095 0.486 -0.105 0.465 RESID 194 (E): 3.915 0.293 0.349 -0.235 -1.998 0.329 RESID 195 (D): 0.676 -0.031 1.678 0.857 -1.192 -0.195 RESID 196 (H): 4.664 -0.081 0.551 2.670 1.099 0.680 RESID 197 (R): 3.295 0.050 -0.008 0.272 0.401 -0.127 RESID 198 (Q): -1.231 -0.157 0.261 0.109 -0.294 0.685 RESID 199 (G): 0.720 ----- 0.028 0.635 ----- 0.560 RESID 200 (I): 2.573 -0.644 1.579 3.940 -0.549 -0.394 RESID 201 (A): -2.242 0.710 0.951 -1.243 -0.881 -0.268 RESID 202 (R): -0.047 -0.156 1.321 0.086 0.959 0.119 RESID 203 (N): -1.184 -0.101 4.290 0.457 1.967 0.075 RESID 204 (H): 2.447 -0.144 -2.684 1.074 -0.821 0.899 RESID 205 (Y): -3.812 -0.259 -0.520 -2.858 -0.434 -0.905 RESID 206 (D): 1.581 -0.275 0.836 2.625 1.220 1.537 RESID 207 (C): 6.071 0.486 -3.940 -2.398 1.488 -0.469 RESID 208 (G): 1.037 ----- -0.936 -0.439 ----- 0.142 RESID 209 (Y): -3.593 -0.321 -0.466 3.597 -0.156 -0.632 RESID 210 (E): 1.998 0.046 0.249 0.070 -0.557 0.268 RESID 211 (M): 1.548 0.091 -0.281 -1.655 -0.869 0.213 RESID 212 (H): 1.743 0.027 0.554 0.381 3.218 -0.101 RESID 213 (T): -4.883 -0.173 -0.128 -0.554 -0.087 0.576 RESID 214 (C): 1.552 -0.064 0.976 -1.025 9.941 -0.303 RESID 215 (L): 3.253 -0.526 -2.582 0.493 0.238 0.607 RESID 216 (G): -5.321 ----- -1.276 0.479 ----- 0.588 RESID 217 (E): -5.263 -0.212 0.483 0.083 -0.898 0.131 RESID 218 (M): 5.163 -0.037 1.506 -0.355 -0.120 -0.053 RESID 219 (Y): -2.021 -0.010 -0.930 -3.255 -2.341 -0.062 RESID 220 (V): -5.921 -0.151 -1.567 -1.681 1.082 -1.041 RESID 221 (S): -0.848 0.078 -0.657 -0.761 -0.240 0.578 RESID 222 (D): 0.114 0.156 -0.230 -1.751 0.427 0.760 RESID 223 (E): -2.059 0.330 -0.443 0.003 -0.305 -0.004 RESID 224 (R): -2.426 -0.050 2.863 -0.672 0.841 -0.014 RESID 225 (F): -0.155 -0.133 0.417 0.820 1.435 -0.273 RESID 226 (T): -0.993 -0.294 -0.599 0.170 0.037 0.617 RESID 227 (R): -4.383 0.034 0.204 -0.260 0.175 -0.060 RESID 228 (N): -0.461 0.089 0.426 -0.139 -0.339 -0.717 RESID 229 (I): 1.076 -0.022 0.877 0.241 1.192 0.102 RESID 230 (D): -1.478 0.004 -0.665 -0.186 -0.579 0.086 RESID 231 (A): 0.952 0.066 1.276 0.274 0.224 -0.472 RESID 232 (A): -3.191 -0.059 1.256 0.876 -0.223 -0.413 RESID 233 (K): 0.980 -0.078 ----- 0.562 2.679 -1.310 RESID 234 (P): ----- -0.142 -0.485 1.102 0.025 ----- RESID 235 (G): 1.122 ----- -1.012 -0.368 ----- 0.067 RESID 236 (L): 6.397 0.110 -0.917 0.133 0.401 0.704 RESID 237 (A): 5.472 -0.300 -0.082 1.645 0.194 2.470 RESID 238 (A): -3.748 -0.273 -0.220 -0.000 -0.753 0.498 RESID 239 (Y): 0.580 -0.379 0.074 0.988 1.203 -0.060 RESID 240 (M): -0.451 -0.915 -0.033 1.351 0.692 0.792 RESID 241 (R): -3.294 -0.443 0.236 0.984 -1.696 0.513 RESID 242 (D): 1.029 -0.172 0.675 0.758 0.539 0.091 RESID 243 (A): 4.311 0.320 0.030 0.454 0.728 1.470 RESID 244 (I): 1.647 -0.079 1.837 0.774 -0.132 0.533 RESID 245 (L): -0.423 0.108 0.606 0.947 0.170 -0.151 RESID 246 (A): 0.658 0.274 1.606 0.084 -0.949 -0.344 RESID 247 (N): -0.198 0.396 0.086 0.717 2.100 1.112 RESID 248 (A): 3.804 -0.330 1.810 1.320 -0.290 0.462 RESID 249 (V): 0.683 -0.088 1.716 1.258 -0.030 0.820 RESID 250 (R): -0.836 0.268 -1.341 -0.552 -0.786 0.058 RESID 251 (H): -1.163 -0.099 -2.473 0.732 -1.837 -0.075 RESID 252 (T): -0.611 0.408 ----- -1.944 0.944 -0.596 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 137 Average Difference: 0.058 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 149 Average Difference: 0.025 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 132 Average Difference: -0.112 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 141 Average Difference: -0.321 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 133 Average Difference: -0.342 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 137 Average Difference: -0.147 +/- 0.608 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 120.962 0.420 RESID 112 (I): HA 4.297 4.297 3.127 1.170 RESID 112 (I): C 176.222 176.222 175.608 0.614 RESID 112 (I): CA 62.092 62.092 63.590 -1.498 RESID 112 (I): CB 38.688 38.688 36.528 2.160 RESID 112 (I): H 9.698 9.698 8.965 0.733 RESID 113 (N): N 124.163 124.163 118.914 5.249 RESID 113 (N): HA 4.811 4.811 4.334 0.477 RESID 113 (N): C 174.382 174.382 173.900 0.482 RESID 113 (N): CA 53.159 53.159 54.133 -0.974 RESID 113 (N): CB 37.067 37.067 36.853 0.214 RESID 113 (N): H 8.908 8.908 8.585 0.323 RESID 114 (L): N 120.054 120.054 116.933 3.121 RESID 114 (L): HA 4.970 4.970 4.697 0.273 RESID 114 (L): C 177.083 177.083 176.513 0.570 RESID 114 (L): CA 53.357 53.357 52.625 0.732 RESID 114 (L): CB 46.644 46.644 45.032 1.611 RESID 114 (L): H 7.755 7.755 7.680 0.075 RESID 115 (T): N 114.182 114.182 110.669 3.513 RESID 115 (T): HA 4.646 4.646 4.726 -0.080 RESID 115 (T): CA 60.734 60.734 58.344 2.390 RESID 115 (T): CB 67.912 67.912 69.889 -1.977 RESID 115 (T): H 9.290 9.290 8.051 1.239 RESID 116 (P): HA 4.127 4.127 4.156 -0.029 RESID 116 (P): C 179.374 179.374 178.750 0.624 RESID 116 (P): CA 66.457 66.457 65.770 0.687 RESID 116 (P): CB 31.684 31.684 31.730 -0.046 RESID 117 (E): N 117.008 117.008 117.725 -0.717 RESID 117 (E): HA 4.114 4.114 4.258 -0.144 RESID 117 (E): C 179.571 179.571 179.320 0.251 RESID 117 (E): CA 60.454 60.454 59.604 0.850 RESID 117 (E): CB 28.894 28.894 28.980 -0.086 RESID 117 (E): H 8.758 8.758 8.761 -0.002 RESID 118 (E): N 120.832 120.832 120.000 0.832 RESID 118 (E): HA 4.057 4.057 4.148 -0.091 RESID 118 (E): C 178.541 178.541 179.166 -0.625 RESID 118 (E): CA 58.898 58.898 58.913 -0.015 RESID 118 (E): CB 31.761 31.761 29.409 2.352 RESID 118 (E): H 7.787 7.787 7.833 -0.046 RESID 119 (K): N 117.729 117.729 119.094 -1.365 RESID 119 (K): HA 3.849 3.849 4.200 -0.351 RESID 119 (K): C 178.013 178.013 179.185 -1.172 RESID 119 (K): CA 60.624 60.624 59.719 0.905 RESID 119 (K): CB 32.538 32.538 32.098 0.440 RESID 119 (K): H 8.802 8.802 8.648 0.154 RESID 120 (F): N 117.996 117.996 120.542 -2.546 RESID 120 (F): HA 4.629 4.629 4.437 0.192 RESID 120 (F): C 178.739 178.739 176.774 1.965 RESID 120 (F): CA 60.474 60.474 60.685 -0.212 RESID 120 (F): CB 38.940 38.940 39.365 -0.425 RESID 120 (F): H 7.942 7.942 7.718 0.224 RESID 121 (E): N 119.499 119.499 118.250 1.249 RESID 121 (E): HA 3.782 3.782 3.832 -0.050 RESID 121 (E): C 177.281 177.281 177.816 -0.535 RESID 121 (E): CA 59.438 59.438 58.692 0.746 RESID 121 (E): CB 29.843 29.843 29.811 0.032 RESID 121 (E): H 7.899 7.899 8.087 -0.188 RESID 122 (V): N 115.132 115.132 118.228 -3.096 RESID 122 (V): HA 3.708 3.708 3.970 -0.262 RESID 122 (V): C 177.123 177.123 176.832 0.291 RESID 122 (V): CA 65.126 65.126 63.913 1.213 RESID 122 (V): CB 33.312 33.312 32.432 0.880 RESID 122 (V): H 7.658 7.658 8.062 -0.404 RESID 123 (F): N 114.752 114.752 118.015 -3.263 RESID 123 (F): HA 4.553 4.553 4.607 -0.054 RESID 123 (F): C 177.798 177.798 176.021 1.777 RESID 123 (F): CA 58.306 58.306 58.257 0.049 RESID 123 (F): CB 41.041 41.041 39.869 1.172 RESID 123 (F): H 8.702 8.702 8.176 0.526 RESID 124 (G): N 112.030 112.030 109.687 2.343 RESID 124 (G): C 174.102 174.102 174.364 -0.262 RESID 124 (G): CA 46.362 46.362 45.032 1.330 RESID 124 (G): H 8.048 8.048 7.505 0.543 RESID 125 (D): N 124.486 124.486 119.845 4.641 RESID 125 (D): HA 4.609 4.609 4.412 0.197 RESID 125 (D): C 175.962 175.962 174.912 1.050 RESID 125 (D): CA 54.791 54.791 55.509 -0.718 RESID 125 (D): CB 40.793 40.793 39.423 1.370 RESID 125 (D): H 8.640 8.640 8.970 -0.330 RESID 126 (F): N 121.546 121.546 120.089 1.457 RESID 126 (F): HA 4.396 4.396 4.654 -0.258 RESID 126 (F): C 173.028 173.028 173.425 -0.397 RESID 126 (F): CA 57.772 57.772 57.093 0.679 RESID 126 (F): CB 40.010 40.010 40.920 -0.911 RESID 126 (F): H 7.591 7.591 7.837 -0.246 RESID 127 (D): N 124.320 124.320 127.140 -2.820 RESID 127 (D): HA 4.693 4.693 4.599 0.094 RESID 127 (D): CA 48.616 48.616 49.485 -0.869 RESID 127 (D): CB 41.572 41.572 42.653 -1.081 RESID 127 (D): H 7.679 7.679 8.146 -0.467 RESID 128 (P): HA 4.520 4.520 4.062 0.458 RESID 128 (P): C 177.155 177.155 177.781 -0.626 RESID 128 (P): CA 65.079 65.079 63.950 1.129 RESID 128 (P): CB 34.242 34.242 31.630 2.612 RESID 129 (D): N 115.890 115.890 118.485 -2.595 RESID 129 (D): HA 4.374 4.374 4.146 0.228 RESID 129 (D): C 178.339 178.339 177.634 0.705 RESID 129 (D): CA 56.480 56.480 56.468 0.012 RESID 129 (D): CB 39.995 39.995 39.370 0.625 RESID 129 (D): H 7.615 7.615 8.927 -1.312 RESID 130 (Q): N 118.538 118.538 118.438 0.100 RESID 130 (Q): HA 3.877 3.877 3.951 -0.074 RESID 130 (Q): CA 57.502 57.502 57.792 -0.290 RESID 130 (Q): CB 28.121 28.121 29.634 -1.513 RESID 130 (Q): H 7.154 7.154 7.410 -0.256 RESID 131 (Y): N 115.911 115.911 114.472 1.439 RESID 131 (Y): HA 4.952 4.952 4.815 0.137 RESID 131 (Y): C 175.160 175.160 175.609 -0.449 RESID 131 (Y): CA 56.457 56.457 56.439 0.018 RESID 131 (Y): CB 40.053 40.053 38.007 2.046 RESID 131 (Y): H 7.611 7.611 8.271 -0.660 RESID 132 (E): N 120.510 120.510 122.120 -1.610 RESID 132 (E): HA 3.938 3.938 3.877 0.061 RESID 132 (E): C 178.404 178.404 177.811 0.593 RESID 132 (E): CA 60.506 60.506 60.456 0.050 RESID 132 (E): CB 29.956 29.956 28.807 1.149 RESID 132 (E): H 7.159 7.159 7.853 -0.694 RESID 133 (E): N 118.442 118.442 118.901 -0.459 RESID 133 (E): HA 3.964 3.964 4.160 -0.196 RESID 133 (E): C 177.825 177.825 178.417 -0.592 RESID 133 (E): CA 59.421 59.421 58.455 0.966 RESID 133 (E): CB 28.626 28.626 28.070 0.556 RESID 133 (E): H 8.608 8.608 8.687 -0.079 RESID 134 (E): N 122.120 122.120 120.425 1.695 RESID 134 (E): HA 3.952 3.952 4.021 -0.069 RESID 134 (E): C 177.954 177.954 178.167 -0.213 RESID 134 (E): CA 59.057 59.057 58.237 0.820 RESID 134 (E): CB 28.796 28.796 28.881 -0.085 RESID 134 (E): H 7.857 7.857 8.188 -0.331 RESID 135 (V): N 118.460 118.460 116.757 1.703 RESID 135 (V): HA 3.947 3.947 2.873 1.074 RESID 135 (V): C 177.808 177.808 176.771 1.037 RESID 135 (V): CA 65.765 65.765 65.628 0.137 RESID 135 (V): CB 31.333 31.333 30.355 0.978 RESID 135 (V): H 8.369 8.369 7.831 0.538 RESID 136 (R): N 118.317 118.317 119.446 -1.129 RESID 136 (R): HA 4.027 4.027 3.842 0.185 RESID 136 (R): CA 59.477 59.477 58.362 1.115 RESID 136 (R): CB 30.067 30.067 28.473 1.594 RESID 136 (R): H 7.629 7.629 7.739 -0.110 RESID 137 (E): N 120.331 120.331 119.254 1.077 RESID 137 (E): HA 3.747 3.747 4.020 -0.273 RESID 137 (E): C 178.540 178.540 178.065 0.475 RESID 137 (E): CA 59.310 59.310 58.634 0.676 RESID 137 (E): CB 29.509 29.509 29.607 -0.098 RESID 137 (E): H 8.482 8.482 7.496 0.986 RESID 138 (R): N 115.408 115.408 119.247 -3.839 RESID 138 (R): HA 3.581 3.581 4.114 -0.533 RESID 138 (R): CA 58.661 58.661 57.664 0.996 RESID 138 (R): CB 29.937 29.937 30.038 -0.101 RESID 138 (R): H 8.169 8.169 7.526 0.643 RESID 139 (W): N 120.809 120.809 118.946 1.863 RESID 139 (W): HA 4.111 4.111 4.444 -0.333 RESID 139 (W): C 176.885 176.885 178.470 -1.585 RESID 139 (W): CA 58.168 58.168 58.733 -0.566 RESID 139 (W): CB 31.739 31.739 29.142 2.596 RESID 139 (W): H 7.658 7.658 8.108 -0.450 RESID 140 (G): N 111.272 111.272 106.612 4.660 RESID 140 (G): C 173.306 173.306 174.824 -1.518 RESID 140 (G): CA 46.476 46.476 46.831 -0.355 RESID 140 (G): H 7.665 7.665 8.413 -0.748 RESID 141 (N): N 115.822 115.822 115.953 -0.131 RESID 141 (N): HA 5.053 5.053 4.694 0.359 RESID 141 (N): C 175.911 175.911 175.058 0.853 RESID 141 (N): CA 52.254 52.254 53.212 -0.958 RESID 141 (N): CB 38.247 38.247 38.569 -0.322 RESID 141 (N): H 8.319 8.319 8.410 -0.091 RESID 142 (T): N 109.991 109.991 113.292 -3.301 RESID 142 (T): HA 4.735 4.735 4.478 0.257 RESID 142 (T): C 175.718 175.718 174.296 1.422 RESID 142 (T): CA 61.005 61.005 62.191 -1.186 RESID 142 (T): CB 73.005 73.005 69.246 3.759 RESID 142 (T): H 7.936 7.936 7.921 0.015 RESID 143 (D): N 124.210 124.210 125.134 -0.924 RESID 143 (D): HA 4.519 4.519 4.646 -0.127 RESID 143 (D): C 178.341 178.341 177.602 0.739 RESID 143 (D): CA 57.445 57.445 55.568 1.877 RESID 143 (D): CB 40.250 40.250 40.727 -0.477 RESID 143 (D): H 9.115 9.115 8.654 0.461 RESID 144 (A): N 121.107 121.107 123.782 -2.675 RESID 144 (A): HA 3.860 3.860 3.969 -0.109 RESID 144 (A): C 178.825 178.825 178.992 -0.167 RESID 144 (A): CA 54.980 54.980 54.782 0.198 RESID 144 (A): CB 18.055 18.055 17.610 0.445 RESID 144 (A): H 8.303 8.303 8.419 -0.116 RESID 145 (Y): N 117.321 117.321 119.947 -2.626 RESID 145 (Y): HA 4.206 4.206 4.297 -0.091 RESID 145 (Y): C 177.475 177.475 177.139 0.336 RESID 145 (Y): CA 62.440 62.440 61.264 1.176 RESID 145 (Y): CB 40.172 40.172 38.402 1.770 RESID 145 (Y): H 8.063 8.063 8.317 -0.254 RESID 146 (R): N 119.816 119.816 118.314 1.502 RESID 146 (R): HA 3.909 3.909 3.948 -0.039 RESID 146 (R): C 179.507 179.507 178.157 1.350 RESID 146 (R): CA 60.249 60.249 59.808 0.441 RESID 146 (R): CB 30.035 30.035 29.635 0.400 RESID 146 (R): H 7.935 7.935 8.611 -0.676 RESID 147 (Q): N 118.389 118.389 119.464 -1.075 RESID 147 (Q): HA 4.099 4.099 4.108 -0.009 RESID 147 (Q): C 178.835 178.835 178.618 0.217 RESID 147 (Q): CA 59.207 59.207 58.656 0.551 RESID 147 (Q): CB 28.656 28.656 28.500 0.156 RESID 147 (Q): H 8.857 8.857 8.235 0.622 RESID 148 (S): N 115.484 115.484 116.077 -0.593 RESID 148 (S): HA 4.913 4.913 4.516 0.397 RESID 148 (S): C 177.897 177.897 176.089 1.808 RESID 148 (S): CA 61.479 61.479 61.063 0.416 RESID 148 (S): CB 63.374 63.374 63.245 0.129 RESID 148 (S): H 8.564 8.564 8.612 -0.048 RESID 149 (K): N 122.355 122.355 120.202 2.153 RESID 149 (K): HA 3.951 3.951 4.053 -0.102 RESID 149 (K): CA 58.368 58.368 58.614 -0.246 RESID 149 (K): CB 31.243 31.243 31.819 -0.576 RESID 149 (K): H 8.328 8.328 7.856 0.472 RESID 150 (E): N 117.410 117.410 120.873 -3.463 RESID 150 (E): HA 4.071 4.071 4.163 -0.092 RESID 150 (E): C 178.835 178.835 178.299 0.536 RESID 150 (E): CA 58.791 58.791 58.824 -0.033 RESID 150 (E): CB 29.768 29.768 29.619 0.149 RESID 150 (E): H 7.364 7.364 7.811 -0.447 RESID 151 (K): N 119.018 119.018 115.802 3.216 RESID 151 (K): HA 3.851 3.851 4.373 -0.522 RESID 151 (K): C 178.753 178.753 178.764 -0.011 RESID 151 (K): CA 59.454 59.454 58.500 0.954 RESID 151 (K): CB 33.102 33.102 33.011 0.091 RESID 151 (K): H 8.331 8.331 7.624 0.707 RESID 152 (T): N 105.346 105.346 110.696 -5.350 RESID 152 (T): HA 2.723 2.723 3.823 -1.100 RESID 152 (T): C 177.232 177.232 175.745 1.487 RESID 152 (T): CA 63.005 63.005 61.765 1.240 RESID 152 (T): CB 70.232 70.232 68.609 1.623 RESID 152 (T): H 8.292 8.292 8.492 -0.200 RESID 153 (A): N 123.929 123.929 124.909 -0.980 RESID 153 (A): HA 4.179 4.179 4.169 0.010 RESID 153 (A): C 178.773 178.773 178.555 0.218 RESID 153 (A): CA 55.167 55.167 54.513 0.654 RESID 153 (A): CB 18.583 18.583 18.464 0.119 RESID 153 (A): H 7.126 7.126 7.806 -0.680 RESID 154 (S): N 108.332 108.332 111.697 -3.365 RESID 154 (S): HA 4.620 4.620 4.552 0.068 RESID 154 (S): C 174.986 174.986 174.977 0.009 RESID 154 (S): CA 57.658 57.658 57.861 -0.203 RESID 154 (S): CB 63.980 63.980 64.707 -0.727 RESID 154 (S): H 7.540 7.540 7.996 -0.456 RESID 155 (Y): N 121.672 121.672 123.832 -2.160 RESID 155 (Y): HA 5.090 5.090 4.069 1.021 RESID 155 (Y): C 177.896 177.896 176.460 1.436 RESID 155 (Y): CA 54.515 54.515 59.513 -4.998 RESID 155 (Y): CB 36.615 36.615 38.431 -1.816 RESID 155 (Y): H 7.296 7.296 8.429 -1.133 RESID 156 (T): N 115.893 115.893 114.704 1.189 RESID 156 (T): HA 4.886 4.886 4.694 0.192 RESID 156 (T): C 175.990 175.990 175.514 0.476 RESID 156 (T): CA 60.033 60.033 59.690 0.343 RESID 156 (T): CB 72.192 72.192 71.637 0.555 RESID 156 (T): H 9.791 9.791 7.773 2.018 RESID 157 (K): N 121.169 121.169 122.438 -1.269 RESID 157 (K): HA 3.959 3.959 4.167 -0.208 RESID 157 (K): C 177.139 177.139 178.414 -1.275 RESID 157 (K): CA 61.705 61.705 60.725 0.980 RESID 157 (K): CB 32.128 32.128 32.494 -0.366 RESID 157 (K): H 9.313 9.313 8.989 0.324 RESID 158 (E): N 115.594 115.594 117.085 -1.491 RESID 158 (E): HA 3.995 3.995 4.028 -0.033 RESID 158 (E): C 179.493 179.493 178.412 1.081 RESID 158 (E): CA 59.877 59.877 59.510 0.367 RESID 158 (E): CB 29.083 29.083 28.515 0.568 RESID 158 (E): H 8.413 8.413 8.631 -0.218 RESID 159 (D): N 119.337 119.337 120.950 -1.613 RESID 159 (D): HA 4.163 4.163 4.153 0.010 RESID 159 (D): C 177.065 177.065 178.238 -1.173 RESID 159 (D): CA 57.308 57.308 56.633 0.675 RESID 159 (D): CB 40.667 40.667 40.171 0.496 RESID 159 (D): H 7.329 7.329 7.589 -0.260 RESID 160 (W): N 117.384 117.384 120.323 -2.939 RESID 160 (W): HA 4.391 4.391 4.299 0.092 RESID 160 (W): C 178.357 178.357 178.546 -0.189 RESID 160 (W): CA 60.353 60.353 58.837 1.516 RESID 160 (W): CB 29.756 29.756 29.558 0.198 RESID 160 (W): H 7.872 7.872 7.864 0.008 RESID 161 (Q): N 118.338 118.338 119.283 -0.945 RESID 161 (Q): HA 3.833 3.833 3.911 -0.078 RESID 161 (Q): C 177.066 177.066 178.285 -1.219 RESID 161 (Q): CA 58.493 58.493 58.809 -0.316 RESID 161 (Q): CB 29.093 29.093 28.510 0.583 RESID 161 (Q): H 8.823 8.823 8.657 0.166 RESID 162 (R): N 120.833 120.833 120.336 0.497 RESID 162 (R): HA 4.050 4.050 4.085 -0.035 RESID 162 (R): C 178.447 178.447 178.886 -0.439 RESID 162 (R): CA 59.725 59.725 58.411 1.314 RESID 162 (R): CB 28.898 28.898 29.539 -0.641 RESID 162 (R): H 7.662 7.662 8.374 -0.712 RESID 163 (I): N 119.478 119.478 119.873 -0.395 RESID 163 (I): HA 3.282 3.282 3.788 -0.506 RESID 163 (I): C 178.936 178.936 178.042 0.894 RESID 163 (I): CA 65.831 65.831 63.718 2.113 RESID 163 (I): CB 38.371 38.371 36.716 1.655 RESID 163 (I): H 8.009 8.009 7.519 0.490 RESID 164 (Q): N 122.219 122.219 119.940 2.279 RESID 164 (Q): HA 4.017 4.017 3.948 0.069 RESID 164 (Q): C 178.019 178.019 178.129 -0.110 RESID 164 (Q): CA 58.242 58.242 58.838 -0.596 RESID 164 (Q): CB 28.576 28.576 27.955 0.621 RESID 164 (Q): H 8.441 8.441 7.596 0.845 RESID 165 (D): N 121.480 121.480 119.243 2.237 RESID 165 (D): HA 4.373 4.373 4.291 0.082 RESID 165 (D): C 180.142 180.142 178.398 1.744 RESID 165 (D): CA 57.720 57.720 57.646 0.074 RESID 165 (D): CB 39.564 39.564 40.745 -1.181 RESID 165 (D): H 8.843 8.843 7.641 1.202 RESID 166 (E): N 120.939 120.939 118.155 2.784 RESID 166 (E): HA 3.962 3.962 4.311 -0.348 RESID 166 (E): C 180.021 180.021 178.660 1.361 RESID 166 (E): CA 59.354 59.354 58.919 0.435 RESID 166 (E): CB 29.524 29.524 29.269 0.255 RESID 166 (E): H 8.482 8.482 7.609 0.873 RESID 167 (A): N 123.816 123.816 121.994 1.822 RESID 167 (A): HA 4.206 4.206 3.996 0.210 RESID 167 (A): C 180.762 180.762 178.839 1.923 RESID 167 (A): CA 55.303 55.303 54.848 0.455 RESID 167 (A): CB 17.851 17.851 18.108 -0.257 RESID 167 (A): H 8.043 8.043 7.434 0.609 RESID 168 (D): N 120.367 120.367 120.169 0.198 RESID 168 (D): HA 4.409 4.409 4.375 0.034 RESID 168 (D): C 178.772 178.772 179.236 -0.464 RESID 168 (D): CA 57.423 57.423 57.067 0.356 RESID 168 (D): CB 40.268 40.268 40.983 -0.715 RESID 168 (D): H 8.937 8.937 8.064 0.873 RESID 169 (E): N 121.207 121.207 120.650 0.557 RESID 169 (E): HA 4.109 4.109 4.021 0.088 RESID 169 (E): C 178.804 178.804 178.573 0.231 RESID 169 (E): CA 59.319 59.319 58.730 0.589 RESID 169 (E): CB 28.912 28.912 28.873 0.039 RESID 169 (E): H 8.131 8.131 7.765 0.366 RESID 170 (L): N 120.798 120.798 120.937 -0.139 RESID 170 (L): HA 4.108 4.108 4.075 0.033 RESID 170 (L): C 179.005 179.005 178.710 0.295 RESID 170 (L): CA 58.216 58.216 58.238 -0.022 RESID 170 (L): CB 41.823 41.823 42.032 -0.209 RESID 170 (L): H 7.716 7.716 7.450 0.266 RESID 171 (T): N 118.410 118.410 112.961 5.449 RESID 171 (T): HA 4.033 4.033 3.998 0.035 RESID 171 (T): C 175.722 175.722 176.645 -0.923 RESID 171 (T): CA 68.211 68.211 66.063 2.148 RESID 171 (T): CB 68.433 68.433 68.115 0.318 RESID 171 (T): H 8.787 8.787 7.777 1.010 RESID 172 (R): N 118.962 118.962 121.346 -2.384 RESID 172 (R): HA 3.889 3.889 3.957 -0.068 RESID 172 (R): C 179.615 179.615 179.019 0.596 RESID 172 (R): CA 60.412 60.412 58.680 1.732 RESID 172 (R): CB 30.117 30.117 29.015 1.102 RESID 172 (R): H 8.174 8.174 7.744 0.430 RESID 173 (R): N 120.525 120.525 119.783 0.742 RESID 173 (R): HA 4.016 4.016 4.142 -0.126 RESID 173 (R): C 175.625 175.625 178.806 -3.181 RESID 173 (R): CA 59.615 59.615 59.177 0.438 RESID 173 (R): CB 30.725 30.725 29.653 1.072 RESID 173 (R): H 8.059 8.059 8.307 -0.248 RESID 174 (F): N 118.413 118.413 120.003 -1.590 RESID 174 (F): HA 4.304 4.304 4.332 -0.028 RESID 174 (F): C 178.136 178.136 178.249 -0.113 RESID 174 (F): CA 63.652 63.652 61.845 1.807 RESID 174 (F): CB 40.569 40.569 38.661 1.908 RESID 174 (F): H 8.605 8.605 8.759 -0.154 RESID 175 (V): N 118.869 118.869 118.493 0.376 RESID 175 (V): HA 3.390 3.390 3.584 -0.194 RESID 175 (V): C 177.122 177.122 177.960 -0.838 RESID 175 (V): CA 67.391 67.391 66.256 1.135 RESID 175 (V): CB 31.778 31.778 31.501 0.277 RESID 175 (V): H 8.801 8.801 8.775 0.026 RESID 176 (A): N 120.263 120.263 122.288 -2.025 RESID 176 (A): HA 4.170 4.170 4.042 0.128 RESID 176 (A): C 181.667 181.667 179.900 1.767 RESID 176 (A): CA 55.159 55.159 54.988 0.171 RESID 176 (A): CB 17.793 17.793 18.477 -0.685 RESID 176 (A): H 8.039 8.039 8.196 -0.157 RESID 177 (L): N 121.378 121.378 118.037 3.341 RESID 177 (L): HA 3.944 3.944 3.859 0.085 RESID 177 (L): C 178.692 178.692 178.994 -0.302 RESID 177 (L): CA 58.702 58.702 57.639 1.063 RESID 177 (L): CB 41.555 41.555 41.465 0.090 RESID 177 (L): H 7.651 7.651 8.112 -0.461 RESID 178 (M): N 118.605 118.605 118.733 -0.128 RESID 178 (M): HA 3.560 3.560 3.863 -0.303 RESID 178 (M): C 181.525 181.525 179.266 2.259 RESID 178 (M): CA 59.768 59.768 59.109 0.659 RESID 178 (M): CB 33.574 33.574 32.246 1.328 RESID 178 (M): H 7.956 7.956 7.734 0.222 RESID 179 (D): N 121.234 121.234 119.780 1.454 RESID 179 (D): HA 4.373 4.373 4.456 -0.083 RESID 179 (D): C 177.757 177.757 177.431 0.326 RESID 179 (D): CA 57.006 57.006 56.702 0.304 RESID 179 (D): CB 39.984 39.984 40.379 -0.395 RESID 179 (D): H 9.035 9.035 7.968 1.067 RESID 180 (A): N 120.158 120.158 120.179 -0.021 RESID 180 (A): HA 4.365 4.365 4.308 0.057 RESID 180 (A): C 177.950 177.950 177.994 -0.044 RESID 180 (A): CA 52.348 52.348 52.400 -0.052 RESID 180 (A): CB 19.179 19.179 19.050 0.129 RESID 180 (A): H 7.683 7.683 7.575 0.108 RESID 181 (G): N 107.101 107.101 106.085 1.016 RESID 181 (G): C 175.669 175.669 174.805 0.864 RESID 181 (G): CA 45.541 45.541 44.997 0.544 RESID 181 (G): H 7.927 7.927 7.472 0.455 RESID 182 (E): N 120.004 120.004 121.791 -1.787 RESID 182 (E): HA 4.701 4.701 4.659 0.042 RESID 182 (E): CA 54.247 54.247 53.813 0.434 RESID 182 (E): CB 28.670 28.670 29.395 -0.725 RESID 182 (E): H 7.912 7.912 7.850 0.062 RESID 183 (P): HA 4.728 4.728 4.442 0.286 RESID 183 (P): C 177.189 177.189 177.101 0.088 RESID 183 (P): CA 62.636 62.636 62.985 -0.349 RESID 183 (P): CB 33.034 33.034 32.417 0.617 RESID 184 (A): N 125.010 125.010 122.134 2.876 RESID 184 (A): HA 3.396 3.396 3.759 -0.363 RESID 184 (A): C 173.398 173.398 177.983 -4.585 RESID 184 (A): CA 54.261 54.261 54.093 0.168 RESID 184 (A): CB 19.285 19.285 18.233 1.052 RESID 184 (A): H 9.112 9.112 8.583 0.529 RESID 185 (D): N 106.988 106.988 114.143 -7.155 RESID 185 (D): HA 4.485 4.485 4.597 -0.112 RESID 185 (D): C 176.800 176.800 175.802 0.998 RESID 185 (D): CA 51.008 51.008 52.637 -1.629 RESID 185 (D): CB 39.468 39.468 41.062 -1.593 RESID 185 (D): H 7.375 7.375 8.339 -0.964 RESID 186 (S): N 113.365 113.365 115.536 -2.171 RESID 186 (S): HA 4.349 4.349 4.477 -0.128 RESID 186 (S): C 174.737 174.737 175.898 -1.161 RESID 186 (S): CA 57.828 57.828 57.567 0.261 RESID 186 (S): CB 65.878 65.878 64.802 1.076 RESID 186 (S): H 7.696 7.696 7.334 0.362 RESID 187 (E): N 121.843 121.843 123.959 -2.116 RESID 187 (E): HA 3.703 3.703 3.992 -0.289 RESID 187 (E): C 178.232 178.232 178.918 -0.686 RESID 187 (E): CA 60.728 60.728 60.628 0.100 RESID 187 (E): CB 29.327 29.327 29.140 0.187 RESID 187 (E): H 9.078 9.078 8.860 0.218 RESID 188 (G): N 103.283 103.283 106.909 -3.626 RESID 188 (G): C 176.869 176.869 175.672 1.197 RESID 188 (G): CA 47.233 47.233 46.585 0.648 RESID 188 (G): H 8.692 8.692 8.454 0.238 RESID 189 (A): N 125.657 125.657 124.782 0.875 RESID 189 (A): HA 4.047 4.047 3.982 0.065 RESID 189 (A): C 179.581 179.581 179.149 0.432 RESID 189 (A): CA 55.451 55.451 54.677 0.774 RESID 189 (A): CB 18.294 18.294 18.311 -0.017 RESID 189 (A): H 7.713 7.713 7.459 0.254 RESID 190 (M): N 117.427 117.427 119.213 -1.786 RESID 190 (M): HA 4.087 4.087 3.976 0.111 RESID 190 (M): C 178.703 178.703 177.757 0.946 RESID 190 (M): CA 60.533 60.533 58.845 1.688 RESID 190 (M): CB 33.787 33.787 32.670 1.117 RESID 190 (M): H 8.583 8.583 8.631 -0.048 RESID 191 (D): N 119.773 119.773 120.255 -0.482 RESID 191 (D): HA 4.279 4.279 4.560 -0.281 RESID 191 (D): C 178.510 178.510 178.570 -0.060 RESID 191 (D): CA 57.263 57.263 57.638 -0.375 RESID 191 (D): CB 39.160 39.160 40.419 -1.259 RESID 191 (D): H 8.834 8.834 8.468 0.366 RESID 192 (A): N 123.732 123.732 122.202 1.530 RESID 192 (A): HA 3.910 3.910 4.013 -0.103 RESID 192 (A): C 179.009 179.009 179.673 -0.664 RESID 192 (A): CA 55.401 55.401 54.949 0.452 RESID 192 (A): CB 15.776 15.776 17.579 -1.803 RESID 192 (A): H 7.540 7.540 7.579 -0.039 RESID 193 (A): N 120.769 120.769 121.540 -0.771 RESID 193 (A): HA 4.354 4.354 4.238 0.116 RESID 193 (A): C 179.458 179.458 179.389 0.069 RESID 193 (A): CA 55.620 55.620 55.352 0.267 RESID 193 (A): CB 18.502 18.502 18.350 0.152 RESID 193 (A): H 8.440 8.440 8.106 0.334 RESID 194 (E): N 121.975 121.975 117.416 4.559 RESID 194 (E): HA 4.371 4.371 4.021 0.350 RESID 194 (E): C 178.606 178.606 177.768 0.838 RESID 194 (E): CA 58.904 58.904 59.410 -0.506 RESID 194 (E): CB 27.359 27.359 29.303 -1.944 RESID 194 (E): H 8.806 8.806 8.325 0.481 RESID 195 (D): N 121.176 121.176 120.597 0.579 RESID 195 (D): HA 4.426 4.426 4.469 -0.043 RESID 195 (D): C 179.914 179.914 178.241 1.673 RESID 195 (D): CA 57.475 57.475 56.880 0.595 RESID 195 (D): CB 39.683 39.683 41.084 -1.401 RESID 195 (D): H 8.250 8.250 8.013 0.237 RESID 196 (H): N 124.831 124.831 120.131 4.700 RESID 196 (H): HA 4.143 4.143 4.327 -0.184 RESID 196 (H): C 177.773 177.773 177.690 0.083 RESID 196 (H): CA 61.599 61.599 59.947 1.652 RESID 196 (H): CB 31.552 31.552 30.438 1.114 RESID 196 (H): H 8.842 8.842 8.271 0.571 RESID 197 (R): N 123.018 123.018 120.090 2.928 RESID 197 (R): HA 3.004 3.004 3.454 -0.450 RESID 197 (R): C 178.621 178.621 178.252 0.369 RESID 197 (R): CA 60.179 60.179 59.291 0.888 RESID 197 (R): CB 30.426 30.426 30.224 0.202 RESID 197 (R): H 8.325 8.325 8.187 0.138 RESID 198 (Q): N 115.046 115.046 117.343 -2.297 RESID 198 (Q): HA 3.778 3.778 4.021 -0.243 RESID 198 (Q): C 178.999 178.999 178.831 0.168 RESID 198 (Q): CA 58.442 58.442 58.664 -0.222 RESID 198 (Q): CB 27.761 27.761 28.114 -0.353 RESID 198 (Q): H 8.371 8.371 8.051 0.320 RESID 199 (G): N 109.022 109.022 107.593 1.429 RESID 199 (G): C 175.396 175.396 175.805 -0.409 RESID 199 (G): CA 47.052 47.052 46.710 0.342 RESID 199 (G): H 8.185 8.185 8.387 -0.202 RESID 200 (I): N 123.296 123.296 119.492 3.804 RESID 200 (I): HA 3.451 3.451 4.671 -1.220 RESID 200 (I): C 178.377 178.377 177.022 1.355 RESID 200 (I): CA 65.617 65.617 61.578 4.039 RESID 200 (I): CB 36.693 36.693 37.645 -0.952 RESID 200 (I): H 7.436 7.436 7.692 -0.256 RESID 201 (A): N 121.295 121.295 123.173 -1.878 RESID 201 (A): HA 4.565 4.565 4.643 -0.078 RESID 201 (A): C 179.525 179.525 179.161 0.364 RESID 201 (A): CA 53.110 53.110 54.921 -1.811 RESID 201 (A): CB 18.074 18.074 19.299 -1.225 RESID 201 (A): H 7.746 7.746 8.600 -0.854 RESID 202 (R): N 115.771 115.771 118.766 -2.995 RESID 202 (R): HA 3.889 3.889 4.291 -0.402 RESID 202 (R): C 178.002 178.002 178.017 -0.015 RESID 202 (R): CA 58.396 58.396 58.589 -0.193 RESID 202 (R): CB 31.285 31.285 29.751 1.534 RESID 202 (R): H 7.992 7.992 8.043 -0.051 RESID 203 (N): N 112.255 112.255 114.874 -2.619 RESID 203 (N): HA 4.492 4.492 4.336 0.156 RESID 203 (N): C 179.670 179.670 174.769 4.901 RESID 203 (N): CA 53.932 53.932 54.675 -0.743 RESID 203 (N): CB 40.583 40.583 38.268 2.315 RESID 203 (N): H 7.780 7.780 7.782 -0.002 RESID 204 (H): N 118.323 118.323 112.991 5.332 RESID 204 (H): HA 4.615 4.615 4.545 0.070 RESID 204 (H): C 172.094 172.094 173.055 -0.961 RESID 204 (H): CA 59.189 59.189 57.383 1.806 RESID 204 (H): CB 32.953 32.953 32.350 0.603 RESID 204 (H): H 8.599 8.599 7.297 1.302 RESID 205 (Y): N 111.784 111.784 116.272 -4.488 RESID 205 (Y): HA 4.324 4.324 4.598 -0.274 RESID 205 (Y): C 173.274 173.274 174.047 -0.773 RESID 205 (Y): CA 56.395 56.395 58.633 -2.238 RESID 205 (Y): CB 39.387 39.387 38.345 1.042 RESID 205 (Y): H 7.208 7.208 8.260 -1.052 RESID 206 (D): N 116.772 116.772 120.312 -3.540 RESID 206 (D): HA 4.045 4.045 4.795 -0.750 RESID 206 (D): C 175.574 175.574 174.876 0.698 RESID 206 (D): CA 56.411 56.411 53.565 2.846 RESID 206 (D): CB 40.246 40.246 40.014 0.232 RESID 206 (D): H 8.291 8.291 8.517 -0.226 RESID 207 (C): N 126.400 126.400 120.281 6.119 RESID 207 (C): HA 4.706 4.706 4.228 0.478 RESID 207 (C): C 172.727 172.727 175.785 -3.058 RESID 207 (C): CA 57.875 57.875 59.424 -1.549 RESID 207 (C): CB 26.980 26.980 29.547 -2.567 RESID 207 (C): H 7.526 7.526 8.481 -0.955 RESID 208 (G): N 113.539 113.539 111.767 1.772 RESID 208 (G): C 173.758 173.758 174.690 -0.932 RESID 208 (G): CA 44.568 44.568 44.272 0.296 RESID 208 (G): H 8.431 8.431 8.412 0.019 RESID 209 (Y): N 116.781 116.781 119.800 -3.019 RESID 209 (Y): HA 4.023 4.023 4.274 -0.251 RESID 209 (Y): C 178.056 178.056 178.394 -0.338 RESID 209 (Y): CA 65.058 65.058 61.232 3.826 RESID 209 (Y): CB 38.130 38.130 38.061 0.069 RESID 209 (Y): H 8.405 8.405 8.844 -0.439 RESID 210 (E): N 120.275 120.275 119.267 1.008 RESID 210 (E): HA 4.097 4.097 3.932 0.165 RESID 210 (E): C 179.035 179.035 179.089 -0.054 RESID 210 (E): CA 60.149 60.149 59.303 0.846 RESID 210 (E): CB 28.289 28.289 28.820 -0.531 RESID 210 (E): H 8.942 8.942 8.921 0.021 RESID 211 (M): N 120.785 120.785 119.828 0.957 RESID 211 (M): HA 4.277 4.277 4.195 0.082 RESID 211 (M): C 177.394 177.394 177.635 -0.241 RESID 211 (M): CA 57.341 57.341 57.510 -0.168 RESID 211 (M): CB 31.808 31.808 31.599 0.209 RESID 211 (M): H 7.990 7.990 8.056 -0.066 RESID 212 (H): N 120.037 120.037 118.581 1.456 RESID 212 (H): HA 4.051 4.051 4.069 -0.018 RESID 212 (H): C 177.878 177.878 177.364 0.514 RESID 212 (H): CA 59.447 59.447 59.285 0.162 RESID 212 (H): CB 33.661 33.661 30.350 3.311 RESID 212 (H): H 8.664 8.664 8.491 0.173 RESID 213 (T): N 107.355 107.355 112.306 -4.951 RESID 213 (T): HA 3.758 3.758 3.942 -0.184 RESID 213 (T): C 175.832 175.832 175.756 0.076 RESID 213 (T): CA 65.631 65.631 66.291 -0.660 RESID 213 (T): CB 68.547 68.547 68.748 -0.201 RESID 213 (T): H 8.342 8.342 7.913 0.429 RESID 214 (C): N 122.636 122.636 122.071 0.565 RESID 214 (C): HA 4.028 4.028 4.056 -0.028 RESID 214 (C): C 177.653 177.653 176.944 0.709 RESID 214 (C): CA 60.545 60.545 62.889 -2.344 RESID 214 (C): CB 36.093 36.093 26.140 9.953 RESID 214 (C): H 7.295 7.295 7.449 -0.154 RESID 215 (L): N 122.021 122.021 119.786 2.235 RESID 215 (L): HA 3.478 3.478 4.078 -0.600 RESID 215 (L): C 176.567 176.567 178.743 -2.176 RESID 215 (L): CA 57.666 57.666 57.615 0.051 RESID 215 (L): CB 41.068 41.068 40.208 0.860 RESID 215 (L): H 8.163 8.163 7.834 0.329 RESID 216 (G): N 101.954 101.954 107.326 -5.372 RESID 216 (G): C 174.545 174.545 176.133 -1.588 RESID 216 (G): CA 47.531 47.531 47.192 0.339 RESID 216 (G): H 8.061 8.061 7.678 0.383 RESID 217 (E): N 115.494 115.494 120.648 -5.154 RESID 217 (E): HA 4.022 4.022 4.107 -0.085 RESID 217 (E): C 180.055 180.055 178.490 1.565 RESID 217 (E): CA 58.558 58.558 58.753 -0.195 RESID 217 (E): CB 28.982 28.982 29.706 -0.724 RESID 217 (E): H 7.665 7.665 7.891 -0.226 RESID 218 (M): N 123.559 123.559 116.537 7.022 RESID 218 (M): HA 4.108 4.108 4.221 -0.113 RESID 218 (M): C 179.022 179.022 176.012 3.010 RESID 218 (M): CA 58.294 58.294 55.502 2.792 RESID 218 (M): CB 31.858 31.858 31.825 0.033 RESID 218 (M): H 7.695 7.695 7.331 0.364 RESID 219 (Y): N 115.943 115.943 115.798 0.145 RESID 219 (Y): HA 4.210 4.210 4.253 -0.043 RESID 219 (Y): C 176.345 176.345 178.150 -1.805 RESID 219 (Y): CA 56.844 56.844 59.522 -2.678 RESID 219 (Y): CB 36.205 36.205 39.558 -3.353 RESID 219 (Y): H 7.647 7.647 7.541 0.106 RESID 220 (V): N 109.492 109.492 117.950 -8.458 RESID 220 (V): HA 3.992 3.992 3.972 0.020 RESID 220 (V): C 176.069 176.069 176.477 -0.408 RESID 220 (V): CA 62.230 62.230 64.510 -2.280 RESID 220 (V): CB 32.986 32.986 31.634 1.352 RESID 220 (V): H 6.867 6.867 7.425 -0.558 RESID 221 (S): N 115.769 115.769 114.189 1.580 RESID 221 (S): HA 4.342 4.342 4.519 -0.177 RESID 221 (S): C 174.451 174.451 173.436 1.015 RESID 221 (S): CA 60.195 60.195 58.692 1.503 RESID 221 (S): CB 63.468 63.468 63.757 -0.289 RESID 221 (S): H 8.324 8.324 7.633 0.691 RESID 222 (D): N 122.593 122.593 120.840 1.753 RESID 222 (D): HA 4.947 4.947 4.821 0.126 RESID 222 (D): C 176.099 176.099 174.874 1.225 RESID 222 (D): CA 52.671 52.671 53.662 -0.991 RESID 222 (D): CB 41.530 41.530 43.660 -2.130 RESID 222 (D): H 8.445 8.445 7.525 0.920 RESID 223 (E): N 124.517 124.517 123.335 1.182 RESID 223 (E): HA 4.356 4.356 4.004 0.352 RESID 223 (E): C 177.551 177.551 177.911 -0.360 RESID 223 (E): CA 58.612 58.612 60.077 -1.465 RESID 223 (E): CB 29.295 29.295 29.998 -0.703 RESID 223 (E): H 8.871 8.871 8.899 -0.028 RESID 224 (R): N 117.891 117.891 118.134 -0.243 RESID 224 (R): HA 4.082 4.082 4.104 -0.022 RESID 224 (R): C 181.141 181.141 178.584 2.557 RESID 224 (R): CA 58.545 58.545 58.705 -0.160 RESID 224 (R): CB 30.732 30.732 28.274 2.458 RESID 224 (R): H 8.447 8.447 8.460 -0.013 RESID 225 (F): N 117.513 117.513 119.535 -2.022 RESID 225 (F): HA 4.057 4.057 4.359 -0.302 RESID 225 (F): C 178.185 178.185 177.611 0.574 RESID 225 (F): CA 61.886 61.886 61.257 0.629 RESID 225 (F): CB 39.646 39.646 38.267 1.379 RESID 225 (F): H 7.735 7.735 8.151 -0.416 RESID 226 (T): N 116.397 116.397 116.408 -0.011 RESID 226 (T): HA 3.690 3.690 3.887 -0.197 RESID 226 (T): C 176.108 176.108 176.678 -0.570 RESID 226 (T): CA 67.219 67.219 67.018 0.201 RESID 226 (T): CB 68.688 68.688 68.601 0.087 RESID 226 (T): H 8.417 8.417 7.816 0.601 RESID 227 (R): N 116.543 116.543 120.901 -4.358 RESID 227 (R): HA 3.964 3.964 4.330 -0.366 RESID 227 (R): C 178.922 178.922 178.517 0.405 RESID 227 (R): CA 59.353 59.353 59.188 0.165 RESID 227 (R): CB 30.354 30.354 29.929 0.425 RESID 227 (R): H 8.282 8.282 8.491 -0.209 RESID 228 (N): N 116.790 116.790 116.912 -0.122 RESID 228 (N): HA 4.576 4.576 4.541 0.035 RESID 228 (N): C 177.740 177.740 177.297 0.443 RESID 228 (N): CA 55.458 55.458 55.717 -0.258 RESID 228 (N): CB 38.157 38.157 38.435 -0.278 RESID 228 (N): H 7.091 7.091 7.674 -0.583 RESID 229 (I): N 122.473 122.473 120.485 1.988 RESID 229 (I): HA 3.814 3.814 3.857 -0.043 RESID 229 (I): C 178.549 178.549 177.461 1.088 RESID 229 (I): CA 65.132 65.132 64.630 0.502 RESID 229 (I): CB 39.627 39.627 38.496 1.131 RESID 229 (I): H 8.470 8.470 8.114 0.356 RESID 230 (D): N 118.965 118.965 120.343 -1.378 RESID 230 (D): HA 4.660 4.660 4.593 0.067 RESID 230 (D): C 177.426 177.426 178.052 -0.626 RESID 230 (D): CA 55.758 55.758 55.805 -0.047 RESID 230 (D): CB 39.019 39.019 39.812 -0.793 RESID 230 (D): H 9.061 9.061 8.931 0.130 RESID 231 (A): N 123.431 123.431 122.290 1.141 RESID 231 (A): HA 4.045 4.045 4.008 0.037 RESID 231 (A): C 179.506 179.506 178.088 1.418 RESID 231 (A): CA 54.896 54.896 54.300 0.596 RESID 231 (A): CB 18.258 18.258 17.887 0.371 RESID 231 (A): H 7.099 7.099 7.528 -0.429 RESID 232 (A): N 115.904 115.904 119.214 -3.310 RESID 232 (A): HA 4.188 4.188 4.318 -0.130 RESID 232 (A): C 178.168 178.168 176.728 1.440 RESID 232 (A): CA 53.726 53.726 53.045 0.681 RESID 232 (A): CB 19.726 19.726 19.962 -0.236 RESID 232 (A): H 7.467 7.467 7.719 -0.252 RESID 233 (K): N 116.443 116.443 115.552 0.891 RESID 233 (K): HA 4.457 4.457 4.575 -0.118 RESID 233 (K): CA 54.429 54.429 53.797 0.632 RESID 233 (K): CB 34.938 34.938 32.403 2.535 RESID 233 (K): H 6.702 6.702 8.003 -1.301 RESID 234 (P): HA 4.283 4.283 4.562 -0.279 RESID 234 (P): C 177.388 177.388 177.646 -0.258 RESID 234 (P): CA 64.155 64.155 63.118 1.037 RESID 234 (P): CB 31.775 31.775 32.191 -0.416 RESID 235 (G): N 112.598 112.598 111.319 1.279 RESID 235 (G): C 174.838 174.838 175.942 -1.104 RESID 235 (G): CA 45.122 45.122 45.367 -0.245 RESID 235 (G): H 8.726 8.726 8.585 0.141 RESID 236 (L): N 126.543 126.543 120.460 6.083 RESID 236 (L): HA 4.264 4.264 4.150 0.114 RESID 236 (L): C 177.274 177.274 178.205 -0.931 RESID 236 (L): CA 58.013 58.013 57.866 0.147 RESID 236 (L): CB 41.669 41.669 41.322 0.347 RESID 236 (L): H 7.921 7.921 7.209 0.712 RESID 237 (A): N 125.981 125.981 121.547 4.434 RESID 237 (A): HA 3.773 3.773 4.003 -0.230 RESID 237 (A): C 179.070 179.070 179.296 -0.226 RESID 237 (A): CA 56.547 56.547 55.099 1.448 RESID 237 (A): CB 18.088 18.088 17.811 0.277 RESID 237 (A): H 10.961 10.961 8.504 2.457 RESID 238 (A): N 118.198 118.198 121.290 -3.092 RESID 238 (A): HA 3.790 3.790 4.179 -0.389 RESID 238 (A): C 178.912 178.912 179.382 -0.470 RESID 238 (A): CA 54.698 54.698 54.660 0.038 RESID 238 (A): CB 17.646 17.646 18.133 -0.486 RESID 238 (A): H 8.188 8.188 7.626 0.562 RESID 239 (Y): N 121.129 121.129 120.657 0.472 RESID 239 (Y): HA 4.073 4.073 4.496 -0.423 RESID 239 (Y): C 177.760 177.760 177.830 -0.070 RESID 239 (Y): CA 62.241 62.241 61.537 0.704 RESID 239 (Y): CB 39.925 39.925 38.773 1.152 RESID 239 (Y): H 7.938 7.938 8.165 -0.227 RESID 240 (M): N 116.413 116.413 117.237 -0.824 RESID 240 (M): HA 3.288 3.288 4.195 -0.907 RESID 240 (M): C 177.911 177.911 177.962 -0.051 RESID 240 (M): CA 60.402 60.402 59.218 1.184 RESID 240 (M): CB 33.193 33.193 32.354 0.839 RESID 240 (M): H 9.197 9.197 8.529 0.668 RESID 241 (R): N 118.336 118.336 121.661 -3.325 RESID 241 (R): HA 3.386 3.386 3.790 -0.404 RESID 241 (R): C 178.167 178.167 177.949 0.218 RESID 241 (R): CA 60.834 60.834 59.841 0.993 RESID 241 (R): CB 28.264 28.264 30.069 -1.805 RESID 241 (R): H 8.562 8.562 7.863 0.699 RESID 242 (D): N 119.202 119.202 118.339 0.863 RESID 242 (D): HA 4.166 4.166 4.336 -0.170 RESID 242 (D): C 178.740 178.740 178.167 0.573 RESID 242 (D): CA 57.579 57.579 57.088 0.491 RESID 242 (D): CB 39.929 39.929 39.586 0.343 RESID 242 (D): H 8.011 8.011 7.917 0.094 RESID 243 (A): N 127.170 127.170 122.491 4.679 RESID 243 (A): HA 4.418 4.418 4.142 0.276 RESID 243 (A): C 179.897 179.897 179.924 -0.027 RESID 243 (A): CA 55.028 55.028 54.568 0.460 RESID 243 (A): CB 19.197 19.197 18.483 0.714 RESID 243 (A): H 8.633 8.633 7.418 1.215 RESID 244 (I): N 120.743 120.743 118.854 1.889 RESID 244 (I): HA 3.568 3.568 3.593 -0.025 RESID 244 (I): C 179.650 179.650 177.886 1.764 RESID 244 (I): CA 65.853 65.853 65.154 0.699 RESID 244 (I): CB 37.636 37.636 37.826 -0.190 RESID 244 (I): H 8.948 8.948 8.120 0.828 RESID 245 (L): N 121.766 121.766 121.622 0.144 RESID 245 (L): HA 4.010 4.010 3.852 0.158 RESID 245 (L): C 179.141 179.141 178.359 0.782 RESID 245 (L): CA 58.606 58.606 57.989 0.617 RESID 245 (L): CB 41.110 41.110 41.935 -0.825 RESID 245 (L): H 8.359 8.359 8.442 -0.083 RESID 246 (A): N 121.188 121.188 120.528 0.660 RESID 246 (A): HA 4.091 4.091 3.881 0.210 RESID 246 (A): C 180.846 180.846 179.212 1.634 RESID 246 (A): CA 55.339 55.339 55.338 0.001 RESID 246 (A): CB 17.063 17.063 17.893 -0.830 RESID 246 (A): H 8.105 8.105 8.571 -0.466 RESID 247 (N): N 117.308 117.308 117.882 -0.574 RESID 247 (N): HA 4.592 4.592 4.468 0.124 RESID 247 (N): C 177.222 177.222 177.179 0.043 RESID 247 (N): CA 56.445 56.445 56.159 0.286 RESID 247 (N): CB 40.427 40.427 38.565 1.862 RESID 247 (N): H 8.973 8.973 7.879 1.094 RESID 248 (A): N 124.315 124.315 122.348 1.967 RESID 248 (A): HA 3.865 3.865 3.946 -0.081 RESID 248 (A): C 180.895 180.895 179.854 1.041 RESID 248 (A): CA 55.902 55.902 54.962 0.940 RESID 248 (A): CB 18.237 18.237 18.475 -0.238 RESID 248 (A): H 8.393 8.393 7.754 0.639 RESID 249 (V): N 120.298 120.298 119.394 0.904 RESID 249 (V): HA 3.583 3.583 3.559 0.024 RESID 249 (V): C 179.533 179.533 178.078 1.455 RESID 249 (V): CA 66.708 66.708 65.850 0.858 RESID 249 (V): CB 31.434 31.434 31.542 -0.108 RESID 249 (V): H 8.168 8.168 7.603 0.565 RESID 250 (R): N 116.524 116.524 115.947 0.577 RESID 250 (R): HA 4.278 4.278 4.036 0.242 RESID 250 (R): C 176.257 176.257 177.650 -1.393 RESID 250 (R): CA 58.005 58.005 57.914 0.091 RESID 250 (R): CB 28.896 28.896 29.394 -0.498 RESID 250 (R): H 7.570 7.570 7.710 -0.140 RESID 251 (H): N 115.958 115.958 114.633 1.325 RESID 251 (H): HA 4.495 4.495 4.648 -0.153 RESID 251 (H): C 173.281 173.281 175.636 -2.355 RESID 251 (H): CA 56.690 56.690 55.822 0.868 RESID 251 (H): CB 28.790 28.790 30.728 -1.938 RESID 251 (H): H 7.196 7.196 8.174 -0.978 RESID 252 (T): N 118.184 118.184 120.062 -1.878 RESID 252 (T): HA 4.519 4.519 4.122 0.397 RESID 252 (T): CA 60.772 60.772 62.407 -1.635 RESID 252 (T): CB 70.092 70.092 69.004 1.088 RESID 252 (T): H 7.467 7.467 7.804 -0.337 N HA C CA CB H RESID 113 (N): 5.249 0.477 0.482 -0.974 0.214 0.323 RESID 114 (L): 3.121 0.273 0.570 0.732 1.611 0.075 RESID 115 (T): 3.513 -0.080 ----- 2.390 -1.977 1.239 RESID 116 (P): ----- -0.029 0.624 0.687 -0.046 ----- RESID 117 (E): -0.717 -0.144 0.251 0.850 -0.086 -0.002 RESID 118 (E): 0.832 -0.091 -0.625 -0.015 2.352 -0.046 RESID 119 (K): -1.365 -0.351 -1.172 0.905 0.440 0.154 RESID 120 (F): -2.546 0.192 1.965 -0.212 -0.425 0.224 RESID 121 (E): 1.249 -0.050 -0.535 0.746 0.032 -0.188 RESID 122 (V): -3.096 -0.262 0.291 1.213 0.880 -0.404 RESID 123 (F): -3.263 -0.054 1.777 0.049 1.172 0.526 RESID 124 (G): 2.343 ----- -0.262 1.330 ----- 0.543 RESID 125 (D): 4.641 0.197 1.050 -0.718 1.370 -0.330 RESID 126 (F): 1.457 -0.258 -0.397 0.679 -0.911 -0.246 RESID 127 (D): -2.820 0.094 ----- -0.869 -1.081 -0.467 RESID 128 (P): ----- 0.458 -0.626 1.129 2.612 ----- RESID 129 (D): -2.595 0.228 0.705 0.012 0.625 -1.312 RESID 130 (Q): 0.100 -0.074 ----- -0.290 -1.513 -0.256 RESID 131 (Y): 1.439 0.137 -0.449 0.018 2.046 -0.660 RESID 132 (E): -1.610 0.061 0.593 0.050 1.149 -0.694 RESID 133 (E): -0.459 -0.196 -0.592 0.966 0.556 -0.079 RESID 134 (E): 1.695 -0.069 -0.213 0.820 -0.085 -0.331 RESID 135 (V): 1.703 1.074 1.037 0.137 0.978 0.538 RESID 136 (R): -1.129 0.185 ----- 1.115 1.594 -0.110 RESID 137 (E): 1.077 -0.273 0.475 0.676 -0.098 0.986 RESID 138 (R): -3.839 -0.533 ----- 0.996 -0.101 0.643 RESID 139 (W): 1.863 -0.333 -1.585 -0.566 2.596 -0.450 RESID 140 (G): 4.660 ----- -1.518 -0.355 ----- -0.748 RESID 141 (N): -0.131 0.359 0.853 -0.958 -0.322 -0.091 RESID 142 (T): -3.301 0.257 1.422 -1.186 3.759 0.015 RESID 143 (D): -0.924 -0.127 0.739 1.877 -0.477 0.461 RESID 144 (A): -2.675 -0.109 -0.167 0.198 0.445 -0.116 RESID 145 (Y): -2.626 -0.091 0.336 1.176 1.770 -0.254 RESID 146 (R): 1.502 -0.039 1.350 0.441 0.400 -0.676 RESID 147 (Q): -1.075 -0.009 0.217 0.551 0.156 0.622 RESID 148 (S): -0.593 0.397 1.808 0.416 0.129 -0.048 RESID 149 (K): 2.153 -0.102 ----- -0.246 -0.576 0.472 RESID 150 (E): -3.463 -0.092 0.536 -0.033 0.149 -0.447 RESID 151 (K): 3.216 -0.522 -0.011 0.954 0.091 0.707 RESID 152 (T): -5.350 -1.100 1.487 1.240 1.623 -0.200 RESID 153 (A): -0.980 0.010 0.218 0.654 0.119 -0.680 RESID 154 (S): -3.365 0.068 0.009 -0.203 -0.727 -0.456 RESID 155 (Y): -2.160 1.021 1.436 -4.998 -1.816 -1.133 RESID 156 (T): 1.189 0.192 0.476 0.343 0.555 2.018 RESID 157 (K): -1.269 -0.208 -1.275 0.980 -0.366 0.324 RESID 158 (E): -1.491 -0.033 1.081 0.367 0.568 -0.218 RESID 159 (D): -1.613 0.010 -1.173 0.675 0.496 -0.260 RESID 160 (W): -2.939 0.092 -0.189 1.516 0.198 0.008 RESID 161 (Q): -0.945 -0.078 -1.219 -0.316 0.583 0.166 RESID 162 (R): 0.497 -0.035 -0.439 1.314 -0.641 -0.712 RESID 163 (I): -0.395 -0.506 0.894 2.113 1.655 0.490 RESID 164 (Q): 2.279 0.069 -0.110 -0.596 0.621 0.845 RESID 165 (D): 2.237 0.082 1.744 0.074 -1.181 1.202 RESID 166 (E): 2.784 -0.348 1.361 0.435 0.255 0.873 RESID 167 (A): 1.822 0.210 1.923 0.455 -0.257 0.609 RESID 168 (D): 0.198 0.034 -0.464 0.356 -0.715 0.873 RESID 169 (E): 0.557 0.088 0.231 0.589 0.039 0.366 RESID 170 (L): -0.139 0.033 0.295 -0.022 -0.209 0.266 RESID 171 (T): 5.449 0.035 -0.923 2.148 0.318 1.010 RESID 172 (R): -2.384 -0.068 0.596 1.732 1.102 0.430 RESID 173 (R): 0.742 -0.126 -3.181 0.438 1.072 -0.248 RESID 174 (F): -1.590 -0.028 -0.113 1.807 1.908 -0.154 RESID 175 (V): 0.376 -0.194 -0.838 1.135 0.277 0.026 RESID 176 (A): -2.025 0.128 1.767 0.171 -0.685 -0.157 RESID 177 (L): 3.341 0.085 -0.302 1.063 0.090 -0.461 RESID 178 (M): -0.128 -0.303 2.259 0.659 1.328 0.222 RESID 179 (D): 1.454 -0.083 0.326 0.304 -0.395 1.067 RESID 180 (A): -0.021 0.057 -0.044 -0.052 0.129 0.108 RESID 181 (G): 1.016 ----- 0.864 0.544 ----- 0.455 RESID 182 (E): -1.787 0.042 ----- 0.434 -0.725 0.062 RESID 183 (P): ----- 0.286 0.088 -0.349 0.617 ----- RESID 184 (A): 2.876 -0.363 -4.585 0.168 1.052 0.529 RESID 185 (D): -7.155 -0.112 0.998 -1.629 -1.593 -0.964 RESID 186 (S): -2.171 -0.128 -1.161 0.261 1.076 0.362 RESID 187 (E): -2.116 -0.289 -0.686 0.100 0.187 0.218 RESID 188 (G): -3.626 ----- 1.197 0.648 ----- 0.238 RESID 189 (A): 0.875 0.065 0.432 0.774 -0.017 0.254 RESID 190 (M): -1.786 0.111 0.946 1.688 1.117 -0.048 RESID 191 (D): -0.482 -0.281 -0.060 -0.375 -1.259 0.366 RESID 192 (A): 1.530 -0.103 -0.664 0.452 -1.803 -0.039 RESID 193 (A): -0.771 0.116 0.069 0.267 0.152 0.334 RESID 194 (E): 4.559 0.350 0.838 -0.506 -1.944 0.481 RESID 195 (D): 0.579 -0.043 1.673 0.595 -1.401 0.237 RESID 196 (H): 4.700 -0.184 0.083 1.652 1.114 0.571 RESID 197 (R): 2.928 -0.450 0.369 0.888 0.202 0.138 RESID 198 (Q): -2.297 -0.243 0.168 -0.222 -0.353 0.320 RESID 199 (G): 1.429 ----- -0.409 0.342 ----- -0.202 RESID 200 (I): 3.804 -1.220 1.355 4.039 -0.952 -0.256 RESID 201 (A): -1.878 -0.078 0.364 -1.811 -1.225 -0.854 RESID 202 (R): -2.995 -0.402 -0.015 -0.193 1.534 -0.051 RESID 203 (N): -2.619 0.156 4.901 -0.743 2.315 -0.002 RESID 204 (H): 5.332 0.070 -0.961 1.806 0.603 1.302 RESID 205 (Y): -4.488 -0.274 -0.773 -2.238 1.042 -1.052 RESID 206 (D): -3.540 -0.750 0.698 2.846 0.232 -0.226 RESID 207 (C): 6.119 0.478 -3.058 -1.549 -2.567 -0.955 RESID 208 (G): 1.772 ----- -0.932 0.296 ----- 0.019 RESID 209 (Y): -3.019 -0.251 -0.338 3.826 0.069 -0.439 RESID 210 (E): 1.008 0.165 -0.054 0.846 -0.531 0.021 RESID 211 (M): 0.957 0.082 -0.241 -0.168 0.209 -0.066 RESID 212 (H): 1.456 -0.018 0.514 0.162 3.311 0.173 RESID 213 (T): -4.951 -0.184 0.076 -0.660 -0.201 0.429 RESID 214 (C): 0.565 -0.028 0.709 -2.344 9.953 -0.154 RESID 215 (L): 2.235 -0.600 -2.176 0.051 0.860 0.329 RESID 216 (G): -5.372 ----- -1.588 0.339 ----- 0.383 RESID 217 (E): -5.154 -0.085 1.565 -0.195 -0.724 -0.226 RESID 218 (M): 7.022 -0.113 3.010 2.792 0.033 0.364 RESID 219 (Y): 0.145 -0.043 -1.805 -2.678 -3.353 0.106 RESID 220 (V): -8.458 0.020 -0.408 -2.280 1.352 -0.558 RESID 221 (S): 1.580 -0.177 1.015 1.503 -0.289 0.691 RESID 222 (D): 1.753 0.126 1.225 -0.991 -2.130 0.920 RESID 223 (E): 1.182 0.352 -0.360 -1.465 -0.703 -0.028 RESID 224 (R): -0.243 -0.022 2.557 -0.160 2.458 -0.013 RESID 225 (F): -2.022 -0.302 0.574 0.629 1.379 -0.416 RESID 226 (T): -0.011 -0.197 -0.570 0.201 0.087 0.601 RESID 227 (R): -4.358 -0.366 0.405 0.165 0.425 -0.209 RESID 228 (N): -0.122 0.035 0.443 -0.258 -0.278 -0.583 RESID 229 (I): 1.988 -0.043 1.088 0.502 1.131 0.356 RESID 230 (D): -1.378 0.067 -0.626 -0.047 -0.793 0.130 RESID 231 (A): 1.141 0.037 1.418 0.596 0.371 -0.429 RESID 232 (A): -3.310 -0.130 1.440 0.681 -0.236 -0.252 RESID 233 (K): 0.891 -0.118 ----- 0.632 2.535 -1.301 RESID 234 (P): ----- -0.279 -0.258 1.037 -0.416 ----- RESID 235 (G): 1.279 ----- -1.104 -0.245 ----- 0.141 RESID 236 (L): 6.083 0.114 -0.931 0.147 0.347 0.712 RESID 237 (A): 4.434 -0.230 -0.226 1.448 0.277 2.457 RESID 238 (A): -3.092 -0.389 -0.470 0.038 -0.486 0.562 RESID 239 (Y): 0.472 -0.423 -0.070 0.704 1.152 -0.227 RESID 240 (M): -0.824 -0.907 -0.051 1.184 0.839 0.668 RESID 241 (R): -3.325 -0.404 0.218 0.993 -1.805 0.699 RESID 242 (D): 0.863 -0.170 0.573 0.491 0.343 0.094 RESID 243 (A): 4.679 0.276 -0.027 0.460 0.714 1.215 RESID 244 (I): 1.889 -0.025 1.764 0.699 -0.190 0.828 RESID 245 (L): 0.144 0.158 0.782 0.617 -0.825 -0.083 RESID 246 (A): 0.660 0.210 1.634 0.001 -0.830 -0.466 RESID 247 (N): -0.574 0.124 0.043 0.286 1.862 1.094 RESID 248 (A): 1.967 -0.081 1.041 0.940 -0.238 0.639 RESID 249 (V): 0.904 0.024 1.455 0.858 -0.108 0.565 RESID 250 (R): 0.577 0.242 -1.393 0.091 -0.498 -0.140 RESID 251 (H): 1.325 -0.153 -2.355 0.868 -1.938 -0.978 RESID 252 (T): -1.878 0.397 ----- -1.635 1.088 -0.337 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 137 Average Difference: 0.007 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 149 Average Difference: 0.036 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 132 Average Difference: -0.194 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 141 Average Difference: -0.329 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 133 Average Difference: -0.294 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 137 Average Difference: -0.110 +/- 0.602 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 121.147 0.235 RESID 112 (I): HA 4.297 4.297 4.010 0.287 RESID 112 (I): C 176.222 176.222 176.588 -0.366 RESID 112 (I): CA 62.092 62.092 62.288 -0.196 RESID 112 (I): CB 38.688 38.688 37.423 1.265 RESID 112 (I): H 9.698 9.698 8.383 1.315 RESID 113 (N): N 124.163 124.163 117.982 6.181 RESID 113 (N): HA 4.811 4.811 4.373 0.438 RESID 113 (N): C 174.382 174.382 173.761 0.621 RESID 113 (N): CA 53.159 53.159 53.187 -0.028 RESID 113 (N): CB 37.067 37.067 38.149 -1.082 RESID 113 (N): H 8.908 8.908 8.425 0.483 RESID 114 (L): N 120.054 120.054 119.239 0.815 RESID 114 (L): HA 4.970 4.970 4.708 0.262 RESID 114 (L): C 177.083 177.083 176.332 0.751 RESID 114 (L): CA 53.357 53.357 52.906 0.451 RESID 114 (L): CB 46.644 46.644 45.667 0.977 RESID 114 (L): H 7.755 7.755 7.612 0.143 RESID 115 (T): N 114.182 114.182 112.802 1.380 RESID 115 (T): HA 4.646 4.646 4.663 -0.017 RESID 115 (T): CA 60.734 60.734 59.916 0.818 RESID 115 (T): CB 67.912 67.912 68.729 -0.817 RESID 115 (T): H 9.290 9.290 8.889 0.401 RESID 116 (P): HA 4.127 4.127 4.430 -0.303 RESID 116 (P): C 179.374 179.374 178.947 0.427 RESID 116 (P): CA 66.457 66.457 65.846 0.611 RESID 116 (P): CB 31.684 31.684 31.859 -0.175 RESID 117 (E): N 117.008 117.008 116.698 0.310 RESID 117 (E): HA 4.114 4.114 4.262 -0.148 RESID 117 (E): C 179.571 179.571 179.177 0.394 RESID 117 (E): CA 60.454 60.454 59.734 0.719 RESID 117 (E): CB 28.894 28.894 28.942 -0.048 RESID 117 (E): H 8.758 8.758 8.906 -0.148 RESID 118 (E): N 120.832 120.832 120.496 0.336 RESID 118 (E): HA 4.057 4.057 4.073 -0.016 RESID 118 (E): C 178.541 178.541 179.157 -0.616 RESID 118 (E): CA 58.898 58.898 59.422 -0.524 RESID 118 (E): CB 31.761 31.761 29.637 2.124 RESID 118 (E): H 7.787 7.787 7.748 0.039 RESID 119 (K): N 117.729 117.729 118.866 -1.137 RESID 119 (K): HA 3.849 3.849 4.141 -0.292 RESID 119 (K): C 178.013 178.013 179.064 -1.051 RESID 119 (K): CA 60.624 60.624 59.651 0.973 RESID 119 (K): CB 32.538 32.538 32.132 0.406 RESID 119 (K): H 8.802 8.802 8.435 0.367 RESID 120 (F): N 117.996 117.996 121.575 -3.579 RESID 120 (F): HA 4.629 4.629 4.408 0.221 RESID 120 (F): C 178.739 178.739 176.703 2.036 RESID 120 (F): CA 60.474 60.474 60.661 -0.187 RESID 120 (F): CB 38.940 38.940 39.209 -0.269 RESID 120 (F): H 7.942 7.942 7.720 0.222 RESID 121 (E): N 119.499 119.499 118.590 0.909 RESID 121 (E): HA 3.782 3.782 3.738 0.044 RESID 121 (E): C 177.281 177.281 178.072 -0.791 RESID 121 (E): CA 59.438 59.438 58.763 0.675 RESID 121 (E): CB 29.843 29.843 29.920 -0.077 RESID 121 (E): H 7.899 7.899 8.108 -0.209 RESID 122 (V): N 115.132 115.132 117.958 -2.826 RESID 122 (V): HA 3.708 3.708 3.963 -0.255 RESID 122 (V): C 177.123 177.123 176.958 0.165 RESID 122 (V): CA 65.126 65.126 64.538 0.588 RESID 122 (V): CB 33.312 33.312 32.903 0.409 RESID 122 (V): H 7.658 7.658 8.159 -0.501 RESID 123 (F): N 114.752 114.752 117.871 -3.119 RESID 123 (F): HA 4.553 4.553 4.660 -0.107 RESID 123 (F): C 177.798 177.798 176.290 1.508 RESID 123 (F): CA 58.306 58.306 57.594 0.712 RESID 123 (F): CB 41.041 41.041 39.263 1.778 RESID 123 (F): H 8.702 8.702 8.203 0.499 RESID 124 (G): N 112.030 112.030 109.478 2.552 RESID 124 (G): C 174.102 174.102 174.706 -0.604 RESID 124 (G): CA 46.362 46.362 45.128 1.234 RESID 124 (G): H 8.048 8.048 7.494 0.554 RESID 125 (D): N 124.486 124.486 123.472 1.014 RESID 125 (D): HA 4.609 4.609 4.366 0.243 RESID 125 (D): C 175.962 175.962 174.931 1.031 RESID 125 (D): CA 54.791 54.791 55.866 -1.075 RESID 125 (D): CB 40.793 40.793 40.205 0.589 RESID 125 (D): H 8.640 8.640 9.059 -0.419 RESID 126 (F): N 121.546 121.546 120.441 1.105 RESID 126 (F): HA 4.396 4.396 4.710 -0.314 RESID 126 (F): C 173.028 173.028 172.846 0.182 RESID 126 (F): CA 57.772 57.772 57.204 0.568 RESID 126 (F): CB 40.010 40.010 41.104 -1.094 RESID 126 (F): H 7.591 7.591 7.702 -0.111 RESID 127 (D): N 124.320 124.320 127.190 -2.870 RESID 127 (D): HA 4.693 4.693 4.668 0.025 RESID 127 (D): CA 48.616 48.616 50.145 -1.529 RESID 127 (D): CB 41.572 41.572 41.355 0.217 RESID 127 (D): H 7.679 7.679 8.115 -0.436 RESID 128 (P): HA 4.520 4.520 3.858 0.662 RESID 128 (P): C 177.155 177.155 177.635 -0.480 RESID 128 (P): CA 65.079 65.079 64.579 0.500 RESID 128 (P): CB 34.242 34.242 31.522 2.720 RESID 129 (D): N 115.890 115.890 115.788 0.102 RESID 129 (D): HA 4.374 4.374 4.192 0.182 RESID 129 (D): C 178.339 178.339 177.619 0.720 RESID 129 (D): CA 56.480 56.480 56.695 -0.215 RESID 129 (D): CB 39.995 39.995 40.407 -0.412 RESID 129 (D): H 7.615 7.615 8.310 -0.695 RESID 130 (Q): N 118.538 118.538 117.098 1.440 RESID 130 (Q): HA 3.877 3.877 3.836 0.041 RESID 130 (Q): CA 57.502 57.502 57.226 0.276 RESID 130 (Q): CB 28.121 28.121 28.564 -0.443 RESID 130 (Q): H 7.154 7.154 7.753 -0.599 RESID 131 (Y): N 115.911 115.911 114.114 1.797 RESID 131 (Y): HA 4.952 4.952 4.627 0.325 RESID 131 (Y): C 175.160 175.160 175.311 -0.151 RESID 131 (Y): CA 56.457 56.457 57.088 -0.631 RESID 131 (Y): CB 40.053 40.053 38.535 1.518 RESID 131 (Y): H 7.611 7.611 8.040 -0.429 RESID 132 (E): N 120.510 120.510 122.722 -2.212 RESID 132 (E): HA 3.938 3.938 3.877 0.061 RESID 132 (E): C 178.404 178.404 177.821 0.583 RESID 132 (E): CA 60.506 60.506 60.545 -0.040 RESID 132 (E): CB 29.956 29.956 29.282 0.674 RESID 132 (E): H 7.159 7.159 7.871 -0.712 RESID 133 (E): N 118.442 118.442 116.624 1.818 RESID 133 (E): HA 3.964 3.964 4.253 -0.289 RESID 133 (E): C 177.825 177.825 178.109 -0.284 RESID 133 (E): CA 59.421 59.421 58.207 1.214 RESID 133 (E): CB 28.626 28.626 29.438 -0.812 RESID 133 (E): H 8.608 8.608 8.749 -0.141 RESID 134 (E): N 122.120 122.120 119.937 2.183 RESID 134 (E): HA 3.952 3.952 4.144 -0.192 RESID 134 (E): C 177.954 177.954 178.122 -0.168 RESID 134 (E): CA 59.057 59.057 58.296 0.761 RESID 134 (E): CB 28.796 28.796 29.183 -0.387 RESID 134 (E): H 7.857 7.857 7.944 -0.087 RESID 135 (V): N 118.460 118.460 119.140 -0.680 RESID 135 (V): HA 3.947 3.947 3.308 0.639 RESID 135 (V): C 177.808 177.808 177.677 0.131 RESID 135 (V): CA 65.765 65.765 66.549 -0.784 RESID 135 (V): CB 31.333 31.333 30.984 0.349 RESID 135 (V): H 8.369 8.369 8.411 -0.042 RESID 136 (R): N 118.317 118.317 117.044 1.273 RESID 136 (R): HA 4.027 4.027 3.831 0.196 RESID 136 (R): CA 59.477 59.477 58.580 0.897 RESID 136 (R): CB 30.067 30.067 28.440 1.627 RESID 136 (R): H 7.629 7.629 7.940 -0.311 RESID 137 (E): N 120.331 120.331 119.378 0.953 RESID 137 (E): HA 3.747 3.747 4.104 -0.356 RESID 137 (E): C 178.540 178.540 178.253 0.287 RESID 137 (E): CA 59.310 59.310 58.370 0.940 RESID 137 (E): CB 29.509 29.509 29.160 0.349 RESID 137 (E): H 8.482 8.482 7.624 0.858 RESID 138 (R): N 115.408 115.408 118.392 -2.984 RESID 138 (R): HA 3.581 3.581 4.014 -0.433 RESID 138 (R): CA 58.661 58.661 58.293 0.368 RESID 138 (R): CB 29.937 29.937 29.937 0.000 RESID 138 (R): H 8.169 8.169 7.618 0.551 RESID 139 (W): N 120.809 120.809 118.952 1.857 RESID 139 (W): HA 4.111 4.111 4.601 -0.490 RESID 139 (W): C 176.885 176.885 178.227 -1.342 RESID 139 (W): CA 58.168 58.168 57.874 0.294 RESID 139 (W): CB 31.739 31.739 29.356 2.383 RESID 139 (W): H 7.658 7.658 7.402 0.256 RESID 140 (G): N 111.272 111.272 106.887 4.385 RESID 140 (G): C 173.306 173.306 174.667 -1.361 RESID 140 (G): CA 46.476 46.476 46.426 0.050 RESID 140 (G): H 7.665 7.665 8.270 -0.605 RESID 141 (N): N 115.822 115.822 116.371 -0.549 RESID 141 (N): HA 5.053 5.053 4.838 0.215 RESID 141 (N): C 175.911 175.911 174.542 1.369 RESID 141 (N): CA 52.254 52.254 53.006 -0.752 RESID 141 (N): CB 38.247 38.247 39.943 -1.696 RESID 141 (N): H 8.319 8.319 8.521 -0.202 RESID 142 (T): N 109.991 109.991 114.832 -4.841 RESID 142 (T): HA 4.735 4.735 4.400 0.335 RESID 142 (T): C 175.718 175.718 174.742 0.976 RESID 142 (T): CA 61.005 61.005 62.573 -1.568 RESID 142 (T): CB 73.005 73.005 68.894 4.111 RESID 142 (T): H 7.936 7.936 8.129 -0.193 RESID 143 (D): N 124.210 124.210 127.595 -3.385 RESID 143 (D): HA 4.519 4.519 4.680 -0.161 RESID 143 (D): C 178.341 178.341 177.006 1.335 RESID 143 (D): CA 57.445 57.445 56.130 1.315 RESID 143 (D): CB 40.250 40.250 41.356 -1.106 RESID 143 (D): H 9.115 9.115 8.756 0.359 RESID 144 (A): N 121.107 121.107 124.221 -3.114 RESID 144 (A): HA 3.860 3.860 3.765 0.095 RESID 144 (A): C 178.825 178.825 179.115 -0.290 RESID 144 (A): CA 54.980 54.980 54.462 0.518 RESID 144 (A): CB 18.055 18.055 18.125 -0.070 RESID 144 (A): H 8.303 8.303 8.002 0.301 RESID 145 (Y): N 117.321 117.321 119.256 -1.935 RESID 145 (Y): HA 4.206 4.206 4.040 0.166 RESID 145 (Y): C 177.475 177.475 177.508 -0.033 RESID 145 (Y): CA 62.440 62.440 60.958 1.482 RESID 145 (Y): CB 40.172 40.172 38.230 1.942 RESID 145 (Y): H 8.063 8.063 8.325 -0.262 RESID 146 (R): N 119.816 119.816 119.044 0.772 RESID 146 (R): HA 3.909 3.909 3.798 0.111 RESID 146 (R): C 179.507 179.507 177.726 1.781 RESID 146 (R): CA 60.249 60.249 60.067 0.182 RESID 146 (R): CB 30.035 30.035 30.114 -0.079 RESID 146 (R): H 7.935 7.935 7.962 -0.027 RESID 147 (Q): N 118.389 118.389 117.356 1.033 RESID 147 (Q): HA 4.099 4.099 4.250 -0.151 RESID 147 (Q): C 178.835 178.835 178.329 0.506 RESID 147 (Q): CA 59.207 59.207 58.069 1.138 RESID 147 (Q): CB 28.656 28.656 28.032 0.624 RESID 147 (Q): H 8.857 8.857 7.699 1.158 RESID 148 (S): N 115.484 115.484 117.296 -1.812 RESID 148 (S): HA 4.913 4.913 4.488 0.425 RESID 148 (S): C 177.897 177.897 176.161 1.736 RESID 148 (S): CA 61.479 61.479 61.376 0.103 RESID 148 (S): CB 63.374 63.374 63.145 0.229 RESID 148 (S): H 8.564 8.564 8.212 0.352 RESID 149 (K): N 122.355 122.355 120.216 2.139 RESID 149 (K): HA 3.951 3.951 3.854 0.097 RESID 149 (K): CA 58.368 58.368 58.629 -0.261 RESID 149 (K): CB 31.243 31.243 31.808 -0.565 RESID 149 (K): H 8.328 8.328 7.769 0.559 RESID 150 (E): N 117.410 117.410 116.964 0.446 RESID 150 (E): HA 4.071 4.071 4.058 0.013 RESID 150 (E): C 178.835 178.835 178.169 0.666 RESID 150 (E): CA 58.791 58.791 58.618 0.173 RESID 150 (E): CB 29.768 29.768 29.073 0.695 RESID 150 (E): H 7.364 7.364 7.678 -0.314 RESID 151 (K): N 119.018 119.018 117.822 1.196 RESID 151 (K): HA 3.851 3.851 4.297 -0.446 RESID 151 (K): C 178.753 178.753 178.566 0.187 RESID 151 (K): CA 59.454 59.454 58.503 0.951 RESID 151 (K): CB 33.102 33.102 33.050 0.052 RESID 151 (K): H 8.331 8.331 7.581 0.750 RESID 152 (T): N 105.346 105.346 111.606 -6.260 RESID 152 (T): HA 2.723 2.723 3.784 -1.061 RESID 152 (T): C 177.232 177.232 176.065 1.167 RESID 152 (T): CA 63.005 63.005 62.767 0.238 RESID 152 (T): CB 70.232 70.232 68.192 2.041 RESID 152 (T): H 8.292 8.292 7.802 0.490 RESID 153 (A): N 123.929 123.929 126.081 -2.152 RESID 153 (A): HA 4.179 4.179 4.145 0.034 RESID 153 (A): C 178.773 178.773 178.621 0.152 RESID 153 (A): CA 55.167 55.167 54.874 0.293 RESID 153 (A): CB 18.583 18.583 18.375 0.208 RESID 153 (A): H 7.126 7.126 7.659 -0.533 RESID 154 (S): N 108.332 108.332 111.192 -2.860 RESID 154 (S): HA 4.620 4.620 4.500 0.120 RESID 154 (S): C 174.986 174.986 175.026 -0.040 RESID 154 (S): CA 57.658 57.658 57.647 0.011 RESID 154 (S): CB 63.980 63.980 64.671 -0.691 RESID 154 (S): H 7.540 7.540 7.884 -0.344 RESID 155 (Y): N 121.672 121.672 123.741 -2.069 RESID 155 (Y): HA 5.090 5.090 4.131 0.959 RESID 155 (Y): C 177.896 177.896 176.497 1.399 RESID 155 (Y): CA 54.515 54.515 59.190 -4.675 RESID 155 (Y): CB 36.615 36.615 38.535 -1.920 RESID 155 (Y): H 7.296 7.296 8.273 -0.977 RESID 156 (T): N 115.893 115.893 113.507 2.386 RESID 156 (T): HA 4.886 4.886 4.652 0.234 RESID 156 (T): C 175.990 175.990 175.512 0.478 RESID 156 (T): CA 60.033 60.033 60.000 0.033 RESID 156 (T): CB 72.192 72.192 71.972 0.220 RESID 156 (T): H 9.791 9.791 7.725 2.066 RESID 157 (K): N 121.169 121.169 121.668 -0.499 RESID 157 (K): HA 3.959 3.959 4.218 -0.259 RESID 157 (K): C 177.139 177.139 178.599 -1.460 RESID 157 (K): CA 61.705 61.705 59.752 1.954 RESID 157 (K): CB 32.128 32.128 32.206 -0.078 RESID 157 (K): H 9.313 9.313 9.035 0.278 RESID 158 (E): N 115.594 115.594 115.890 -0.296 RESID 158 (E): HA 3.995 3.995 4.065 -0.070 RESID 158 (E): C 179.493 179.493 178.679 0.814 RESID 158 (E): CA 59.877 59.877 59.421 0.456 RESID 158 (E): CB 29.083 29.083 28.908 0.175 RESID 158 (E): H 8.413 8.413 8.703 -0.290 RESID 159 (D): N 119.337 119.337 121.157 -1.820 RESID 159 (D): HA 4.163 4.163 4.203 -0.040 RESID 159 (D): C 177.065 177.065 178.411 -1.346 RESID 159 (D): CA 57.308 57.308 57.479 -0.171 RESID 159 (D): CB 40.667 40.667 39.863 0.804 RESID 159 (D): H 7.329 7.329 7.695 -0.366 RESID 160 (W): N 117.384 117.384 119.965 -2.581 RESID 160 (W): HA 4.391 4.391 4.506 -0.116 RESID 160 (W): C 178.357 178.357 178.692 -0.335 RESID 160 (W): CA 60.353 60.353 59.731 0.622 RESID 160 (W): CB 29.756 29.756 29.844 -0.088 RESID 160 (W): H 7.872 7.872 7.670 0.202 RESID 161 (Q): N 118.338 118.338 117.833 0.505 RESID 161 (Q): HA 3.833 3.833 3.950 -0.117 RESID 161 (Q): C 177.066 177.066 178.440 -1.374 RESID 161 (Q): CA 58.493 58.493 59.228 -0.735 RESID 161 (Q): CB 29.093 29.093 28.616 0.478 RESID 161 (Q): H 8.823 8.823 8.556 0.267 RESID 162 (R): N 120.833 120.833 120.644 0.189 RESID 162 (R): HA 4.050 4.050 4.254 -0.204 RESID 162 (R): C 178.447 178.447 178.558 -0.111 RESID 162 (R): CA 59.725 59.725 57.892 1.833 RESID 162 (R): CB 28.898 28.898 29.534 -0.636 RESID 162 (R): H 7.662 7.662 8.251 -0.589 RESID 163 (I): N 119.478 119.478 119.946 -0.468 RESID 163 (I): HA 3.282 3.282 3.699 -0.417 RESID 163 (I): C 178.936 178.936 177.980 0.956 RESID 163 (I): CA 65.831 65.831 64.573 1.258 RESID 163 (I): CB 38.371 38.371 37.604 0.767 RESID 163 (I): H 8.009 8.009 7.549 0.460 RESID 164 (Q): N 122.219 122.219 119.166 3.053 RESID 164 (Q): HA 4.017 4.017 3.913 0.104 RESID 164 (Q): C 178.019 178.019 178.215 -0.196 RESID 164 (Q): CA 58.242 58.242 58.770 -0.528 RESID 164 (Q): CB 28.576 28.576 27.799 0.777 RESID 164 (Q): H 8.441 8.441 7.752 0.689 RESID 165 (D): N 121.480 121.480 117.919 3.561 RESID 165 (D): HA 4.373 4.373 4.282 0.091 RESID 165 (D): C 180.142 180.142 178.622 1.520 RESID 165 (D): CA 57.720 57.720 57.217 0.503 RESID 165 (D): CB 39.564 39.564 39.957 -0.393 RESID 165 (D): H 8.843 8.843 7.832 1.011 RESID 166 (E): N 120.939 120.939 120.621 0.318 RESID 166 (E): HA 3.962 3.962 4.112 -0.150 RESID 166 (E): C 180.021 180.021 178.849 1.172 RESID 166 (E): CA 59.354 59.354 58.614 0.740 RESID 166 (E): CB 29.524 29.524 29.360 0.164 RESID 166 (E): H 8.482 8.482 7.479 1.003 RESID 167 (A): N 123.816 123.816 122.904 0.912 RESID 167 (A): HA 4.206 4.206 3.928 0.278 RESID 167 (A): C 180.762 180.762 179.440 1.322 RESID 167 (A): CA 55.303 55.303 55.252 0.051 RESID 167 (A): CB 17.851 17.851 18.018 -0.167 RESID 167 (A): H 8.043 8.043 8.200 -0.157 RESID 168 (D): N 120.367 120.367 119.462 0.905 RESID 168 (D): HA 4.409 4.409 4.266 0.143 RESID 168 (D): C 178.772 178.772 178.207 0.565 RESID 168 (D): CA 57.423 57.423 57.614 -0.190 RESID 168 (D): CB 40.268 40.268 40.712 -0.444 RESID 168 (D): H 8.937 8.937 8.386 0.551 RESID 169 (E): N 121.207 121.207 119.880 1.327 RESID 169 (E): HA 4.109 4.109 4.023 0.086 RESID 169 (E): C 178.804 178.804 178.751 0.053 RESID 169 (E): CA 59.319 59.319 58.997 0.322 RESID 169 (E): CB 28.912 28.912 29.680 -0.768 RESID 169 (E): H 8.131 8.131 7.442 0.689 RESID 170 (L): N 120.798 120.798 119.677 1.121 RESID 170 (L): HA 4.108 4.108 4.038 0.070 RESID 170 (L): C 179.005 179.005 178.458 0.547 RESID 170 (L): CA 58.216 58.216 57.792 0.424 RESID 170 (L): CB 41.823 41.823 41.600 0.223 RESID 170 (L): H 7.716 7.716 7.621 0.095 RESID 171 (T): N 118.410 118.410 113.327 5.083 RESID 171 (T): HA 4.033 4.033 3.935 0.098 RESID 171 (T): C 175.722 175.722 176.848 -1.126 RESID 171 (T): CA 68.211 68.211 66.131 2.080 RESID 171 (T): CB 68.433 68.433 68.155 0.278 RESID 171 (T): H 8.787 8.787 7.628 1.159 RESID 172 (R): N 118.962 118.962 121.958 -2.996 RESID 172 (R): HA 3.889 3.889 4.013 -0.124 RESID 172 (R): C 179.615 179.615 178.921 0.694 RESID 172 (R): CA 60.412 60.412 58.975 1.437 RESID 172 (R): CB 30.117 30.117 29.189 0.928 RESID 172 (R): H 8.174 8.174 7.611 0.563 RESID 173 (R): N 120.525 120.525 119.249 1.276 RESID 173 (R): HA 4.016 4.016 4.130 -0.114 RESID 173 (R): C 175.625 175.625 179.025 -3.400 RESID 173 (R): CA 59.615 59.615 59.132 0.483 RESID 173 (R): CB 30.725 30.725 29.653 1.072 RESID 173 (R): H 8.059 8.059 7.674 0.385 RESID 174 (F): N 118.413 118.413 119.888 -1.475 RESID 174 (F): HA 4.304 4.304 4.356 -0.052 RESID 174 (F): C 178.136 178.136 178.142 -0.006 RESID 174 (F): CA 63.652 63.652 61.180 2.472 RESID 174 (F): CB 40.569 40.569 38.330 2.239 RESID 174 (F): H 8.605 8.605 8.206 0.399 RESID 175 (V): N 118.869 118.869 118.590 0.279 RESID 175 (V): HA 3.390 3.390 3.589 -0.199 RESID 175 (V): C 177.122 177.122 178.304 -1.182 RESID 175 (V): CA 67.391 67.391 66.402 0.989 RESID 175 (V): CB 31.778 31.778 30.918 0.860 RESID 175 (V): H 8.801 8.801 8.579 0.222 RESID 176 (A): N 120.263 120.263 122.339 -2.076 RESID 176 (A): HA 4.170 4.170 4.007 0.163 RESID 176 (A): C 181.667 181.667 179.993 1.674 RESID 176 (A): CA 55.159 55.159 55.258 -0.099 RESID 176 (A): CB 17.793 17.793 18.210 -0.417 RESID 176 (A): H 8.039 8.039 8.377 -0.338 RESID 177 (L): N 121.378 121.378 118.249 3.129 RESID 177 (L): HA 3.944 3.944 3.847 0.097 RESID 177 (L): C 178.692 178.692 179.017 -0.325 RESID 177 (L): CA 58.702 58.702 57.703 1.000 RESID 177 (L): CB 41.555 41.555 41.493 0.062 RESID 177 (L): H 7.651 7.651 8.172 -0.521 RESID 178 (M): N 118.605 118.605 118.402 0.203 RESID 178 (M): HA 3.560 3.560 3.871 -0.311 RESID 178 (M): C 181.525 181.525 179.383 2.142 RESID 178 (M): CA 59.768 59.768 59.081 0.687 RESID 178 (M): CB 33.574 33.574 32.114 1.460 RESID 178 (M): H 7.956 7.956 7.878 0.078 RESID 179 (D): N 121.234 121.234 120.448 0.786 RESID 179 (D): HA 4.373 4.373 4.472 -0.099 RESID 179 (D): C 177.757 177.757 177.416 0.341 RESID 179 (D): CA 57.006 57.006 56.320 0.686 RESID 179 (D): CB 39.984 39.984 40.943 -0.959 RESID 179 (D): H 9.035 9.035 7.962 1.073 RESID 180 (A): N 120.158 120.158 119.930 0.228 RESID 180 (A): HA 4.365 4.365 4.313 0.052 RESID 180 (A): C 177.950 177.950 177.959 -0.009 RESID 180 (A): CA 52.348 52.348 52.279 0.069 RESID 180 (A): CB 19.179 19.179 18.816 0.363 RESID 180 (A): H 7.683 7.683 7.732 -0.049 RESID 181 (G): N 107.101 107.101 106.145 0.956 RESID 181 (G): C 175.669 175.669 174.863 0.806 RESID 181 (G): CA 45.541 45.541 45.121 0.420 RESID 181 (G): H 7.927 7.927 7.458 0.469 RESID 182 (E): N 120.004 120.004 121.318 -1.314 RESID 182 (E): HA 4.701 4.701 4.653 0.048 RESID 182 (E): CA 54.247 54.247 53.593 0.654 RESID 182 (E): CB 28.670 28.670 29.556 -0.886 RESID 182 (E): H 7.912 7.912 7.943 -0.031 RESID 183 (P): HA 4.728 4.728 4.490 0.238 RESID 183 (P): C 177.189 177.189 177.195 -0.006 RESID 183 (P): CA 62.636 62.636 63.254 -0.618 RESID 183 (P): CB 33.034 33.034 32.251 0.783 RESID 184 (A): N 125.010 125.010 123.098 1.912 RESID 184 (A): HA 3.396 3.396 3.690 -0.294 RESID 184 (A): C 173.398 173.398 177.283 -3.885 RESID 184 (A): CA 54.261 54.261 53.908 0.353 RESID 184 (A): CB 19.285 19.285 18.079 1.206 RESID 184 (A): H 9.112 9.112 8.545 0.567 RESID 185 (D): N 106.988 106.988 114.243 -7.255 RESID 185 (D): HA 4.485 4.485 4.582 -0.097 RESID 185 (D): C 176.800 176.800 175.791 1.009 RESID 185 (D): CA 51.008 51.008 53.207 -2.199 RESID 185 (D): CB 39.468 39.468 40.998 -1.530 RESID 185 (D): H 7.375 7.375 8.265 -0.890 RESID 186 (S): N 113.365 113.365 115.638 -2.273 RESID 186 (S): HA 4.349 4.349 4.469 -0.120 RESID 186 (S): C 174.737 174.737 175.666 -0.929 RESID 186 (S): CA 57.828 57.828 57.891 -0.063 RESID 186 (S): CB 65.878 65.878 65.067 0.811 RESID 186 (S): H 7.696 7.696 7.295 0.401 RESID 187 (E): N 121.843 121.843 124.586 -2.743 RESID 187 (E): HA 3.703 3.703 4.044 -0.341 RESID 187 (E): C 178.232 178.232 178.919 -0.687 RESID 187 (E): CA 60.728 60.728 60.732 -0.004 RESID 187 (E): CB 29.327 29.327 29.379 -0.052 RESID 187 (E): H 9.078 9.078 8.882 0.196 RESID 188 (G): N 103.283 103.283 107.237 -3.954 RESID 188 (G): C 176.869 176.869 175.647 1.222 RESID 188 (G): CA 47.233 47.233 47.132 0.102 RESID 188 (G): H 8.692 8.692 8.051 0.641 RESID 189 (A): N 125.657 125.657 123.839 1.818 RESID 189 (A): HA 4.047 4.047 3.845 0.202 RESID 189 (A): C 179.581 179.581 179.348 0.233 RESID 189 (A): CA 55.451 55.451 54.651 0.799 RESID 189 (A): CB 18.294 18.294 18.413 -0.119 RESID 189 (A): H 7.713 7.713 7.900 -0.187 RESID 190 (M): N 117.427 117.427 116.436 0.991 RESID 190 (M): HA 4.087 4.087 4.222 -0.135 RESID 190 (M): C 178.703 178.703 177.789 0.914 RESID 190 (M): CA 60.533 60.533 58.603 1.930 RESID 190 (M): CB 33.787 33.787 32.662 1.125 RESID 190 (M): H 8.583 8.583 8.530 0.053 RESID 191 (D): N 119.773 119.773 121.121 -1.348 RESID 191 (D): HA 4.279 4.279 4.368 -0.089 RESID 191 (D): C 178.510 178.510 178.675 -0.165 RESID 191 (D): CA 57.263 57.263 57.444 -0.181 RESID 191 (D): CB 39.160 39.160 40.044 -0.884 RESID 191 (D): H 8.834 8.834 8.572 0.262 RESID 192 (A): N 123.732 123.732 122.245 1.487 RESID 192 (A): HA 3.910 3.910 4.068 -0.158 RESID 192 (A): C 179.009 179.009 179.237 -0.228 RESID 192 (A): CA 55.401 55.401 55.127 0.274 RESID 192 (A): CB 15.776 15.776 17.924 -2.148 RESID 192 (A): H 7.540 7.540 7.558 -0.018 RESID 193 (A): N 120.769 120.769 121.419 -0.650 RESID 193 (A): HA 4.354 4.354 4.202 0.152 RESID 193 (A): C 179.458 179.458 179.719 -0.261 RESID 193 (A): CA 55.620 55.620 55.235 0.385 RESID 193 (A): CB 18.502 18.502 18.489 0.013 RESID 193 (A): H 8.440 8.440 7.582 0.858 RESID 194 (E): N 121.975 121.975 117.620 4.355 RESID 194 (E): HA 4.371 4.371 4.049 0.322 RESID 194 (E): C 178.606 178.606 178.166 0.440 RESID 194 (E): CA 58.904 58.904 58.734 0.170 RESID 194 (E): CB 27.359 27.359 28.514 -1.155 RESID 194 (E): H 8.806 8.806 7.982 0.824 RESID 195 (D): N 121.176 121.176 120.885 0.291 RESID 195 (D): HA 4.426 4.426 4.370 0.056 RESID 195 (D): C 179.914 179.914 178.116 1.798 RESID 195 (D): CA 57.475 57.475 57.233 0.242 RESID 195 (D): CB 39.683 39.683 41.092 -1.409 RESID 195 (D): H 8.250 8.250 7.794 0.456 RESID 196 (H): N 124.831 124.831 119.808 5.023 RESID 196 (H): HA 4.143 4.143 4.299 -0.156 RESID 196 (H): C 177.773 177.773 177.661 0.112 RESID 196 (H): CA 61.599 61.599 59.825 1.774 RESID 196 (H): CB 31.552 31.552 30.446 1.106 RESID 196 (H): H 8.842 8.842 8.287 0.555 RESID 197 (R): N 123.018 123.018 120.038 2.980 RESID 197 (R): HA 3.004 3.004 3.307 -0.303 RESID 197 (R): C 178.621 178.621 178.235 0.386 RESID 197 (R): CA 60.179 60.179 59.694 0.485 RESID 197 (R): CB 30.426 30.426 30.211 0.215 RESID 197 (R): H 8.325 8.325 7.875 0.450 RESID 198 (Q): N 115.046 115.046 117.105 -2.059 RESID 198 (Q): HA 3.778 3.778 3.946 -0.168 RESID 198 (Q): C 178.999 178.999 178.725 0.274 RESID 198 (Q): CA 58.442 58.442 58.440 0.002 RESID 198 (Q): CB 27.761 27.761 28.053 -0.292 RESID 198 (Q): H 8.371 8.371 8.103 0.268 RESID 199 (G): N 109.022 109.022 107.304 1.718 RESID 199 (G): C 175.396 175.396 175.744 -0.348 RESID 199 (G): CA 47.052 47.052 46.514 0.537 RESID 199 (G): H 8.185 8.185 8.145 0.040 RESID 200 (I): N 123.296 123.296 119.459 3.837 RESID 200 (I): HA 3.451 3.451 4.446 -0.995 RESID 200 (I): C 178.377 178.377 176.706 1.671 RESID 200 (I): CA 65.617 65.617 61.461 4.156 RESID 200 (I): CB 36.693 36.693 37.350 -0.657 RESID 200 (I): H 7.436 7.436 7.580 -0.144 RESID 201 (A): N 121.295 121.295 123.486 -2.191 RESID 201 (A): HA 4.565 4.565 3.697 0.868 RESID 201 (A): C 179.525 179.525 178.874 0.651 RESID 201 (A): CA 53.110 53.110 54.534 -1.424 RESID 201 (A): CB 18.074 18.074 19.064 -0.990 RESID 201 (A): H 7.746 7.746 8.216 -0.470 RESID 202 (R): N 115.771 115.771 118.706 -2.935 RESID 202 (R): HA 3.889 3.889 4.253 -0.364 RESID 202 (R): C 178.002 178.002 178.203 -0.201 RESID 202 (R): CA 58.396 58.396 58.762 -0.366 RESID 202 (R): CB 31.285 31.285 29.958 1.327 RESID 202 (R): H 7.992 7.992 7.881 0.111 RESID 203 (N): N 112.255 112.255 115.034 -2.779 RESID 203 (N): HA 4.492 4.492 4.466 0.026 RESID 203 (N): C 179.670 179.670 175.292 4.378 RESID 203 (N): CA 53.932 53.932 54.803 -0.871 RESID 203 (N): CB 40.583 40.583 38.249 2.334 RESID 203 (N): H 7.780 7.780 7.820 -0.040 RESID 204 (H): N 118.323 118.323 115.203 3.120 RESID 204 (H): HA 4.615 4.615 4.611 0.004 RESID 204 (H): C 172.094 172.094 174.103 -2.009 RESID 204 (H): CA 59.189 59.189 56.890 2.299 RESID 204 (H): CB 32.953 32.953 33.580 -0.627 RESID 204 (H): H 8.599 8.599 7.327 1.272 RESID 205 (Y): N 111.784 111.784 116.833 -5.049 RESID 205 (Y): HA 4.324 4.324 4.647 -0.323 RESID 205 (Y): C 173.274 173.274 173.244 0.030 RESID 205 (Y): CA 56.395 56.395 58.658 -2.264 RESID 205 (Y): CB 39.387 39.387 38.840 0.547 RESID 205 (Y): H 7.208 7.208 8.436 -1.228 RESID 206 (D): N 116.772 116.772 120.397 -3.625 RESID 206 (D): HA 4.045 4.045 4.525 -0.480 RESID 206 (D): C 175.574 175.574 174.477 1.097 RESID 206 (D): CA 56.411 56.411 53.315 3.096 RESID 206 (D): CB 40.246 40.246 41.564 -1.318 RESID 206 (D): H 8.291 8.291 7.815 0.476 RESID 207 (C): N 126.400 126.400 121.238 5.162 RESID 207 (C): HA 4.706 4.706 4.257 0.449 RESID 207 (C): C 172.727 172.727 175.846 -3.119 RESID 207 (C): CA 57.875 57.875 59.785 -1.910 RESID 207 (C): CB 26.980 26.980 27.735 -0.756 RESID 207 (C): H 7.526 7.526 7.229 0.297 RESID 208 (G): N 113.539 113.539 115.573 -2.034 RESID 208 (G): C 173.758 173.758 174.825 -1.067 RESID 208 (G): CA 44.568 44.568 44.119 0.449 RESID 208 (G): H 8.431 8.431 8.432 -0.001 RESID 209 (Y): N 116.781 116.781 119.855 -3.074 RESID 209 (Y): HA 4.023 4.023 4.240 -0.217 RESID 209 (Y): C 178.056 178.056 178.370 -0.314 RESID 209 (Y): CA 65.058 65.058 61.358 3.700 RESID 209 (Y): CB 38.130 38.130 38.200 -0.070 RESID 209 (Y): H 8.405 8.405 9.073 -0.668 RESID 210 (E): N 120.275 120.275 119.405 0.870 RESID 210 (E): HA 4.097 4.097 4.124 -0.027 RESID 210 (E): C 179.035 179.035 179.294 -0.259 RESID 210 (E): CA 60.149 60.149 59.340 0.809 RESID 210 (E): CB 28.289 28.289 28.898 -0.609 RESID 210 (E): H 8.942 8.942 8.964 -0.022 RESID 211 (M): N 120.785 120.785 119.319 1.466 RESID 211 (M): HA 4.277 4.277 4.165 0.112 RESID 211 (M): C 177.394 177.394 177.637 -0.243 RESID 211 (M): CA 57.341 57.341 58.811 -1.470 RESID 211 (M): CB 31.808 31.808 32.444 -0.636 RESID 211 (M): H 7.990 7.990 8.098 -0.108 RESID 212 (H): N 120.037 120.037 118.720 1.317 RESID 212 (H): HA 4.051 4.051 4.180 -0.129 RESID 212 (H): C 177.878 177.878 177.641 0.237 RESID 212 (H): CA 59.447 59.447 59.182 0.265 RESID 212 (H): CB 33.661 33.661 30.443 3.218 RESID 212 (H): H 8.664 8.664 8.520 0.144 RESID 213 (T): N 107.355 107.355 112.867 -5.512 RESID 213 (T): HA 3.758 3.758 3.834 -0.076 RESID 213 (T): C 175.832 175.832 175.783 0.049 RESID 213 (T): CA 65.631 65.631 66.439 -0.808 RESID 213 (T): CB 68.547 68.547 68.670 -0.123 RESID 213 (T): H 8.342 8.342 7.732 0.610 RESID 214 (C): N 122.636 122.636 121.740 0.896 RESID 214 (C): HA 4.028 4.028 4.205 -0.177 RESID 214 (C): C 177.653 177.653 177.402 0.251 RESID 214 (C): CA 60.545 60.545 61.550 -1.005 RESID 214 (C): CB 36.093 36.093 25.814 10.279 RESID 214 (C): H 7.295 7.295 7.554 -0.259 RESID 215 (L): N 122.021 122.021 119.286 2.735 RESID 215 (L): HA 3.478 3.478 3.811 -0.333 RESID 215 (L): C 176.567 176.567 178.310 -1.743 RESID 215 (L): CA 57.666 57.666 57.051 0.615 RESID 215 (L): CB 41.068 41.068 40.679 0.389 RESID 215 (L): H 8.163 8.163 7.443 0.720 RESID 216 (G): N 101.954 101.954 107.480 -5.526 RESID 216 (G): C 174.545 174.545 175.498 -0.953 RESID 216 (G): CA 47.531 47.531 47.023 0.508 RESID 216 (G): H 8.061 8.061 7.370 0.691 RESID 217 (E): N 115.494 115.494 119.653 -4.159 RESID 217 (E): HA 4.022 4.022 4.209 -0.187 RESID 217 (E): C 180.055 180.055 178.609 1.446 RESID 217 (E): CA 58.558 58.558 57.370 1.188 RESID 217 (E): CB 28.982 28.982 29.039 -0.057 RESID 217 (E): H 7.665 7.665 7.537 0.128 RESID 218 (M): N 123.559 123.559 120.985 2.574 RESID 218 (M): HA 4.108 4.108 4.095 0.013 RESID 218 (M): C 179.022 179.022 177.554 1.468 RESID 218 (M): CA 58.294 58.294 57.720 0.574 RESID 218 (M): CB 31.858 31.858 32.229 -0.371 RESID 218 (M): H 7.695 7.695 7.383 0.312 RESID 219 (Y): N 115.943 115.943 113.011 2.932 RESID 219 (Y): HA 4.210 4.210 4.667 -0.457 RESID 219 (Y): C 176.345 176.345 175.543 0.802 RESID 219 (Y): CA 56.844 56.844 55.451 1.393 RESID 219 (Y): CB 36.205 36.205 36.533 -0.328 RESID 219 (Y): H 7.647 7.647 7.185 0.462 RESID 220 (V): N 109.492 109.492 119.479 -9.987 RESID 220 (V): HA 3.992 3.992 4.144 -0.152 RESID 220 (V): C 176.069 176.069 176.518 -0.449 RESID 220 (V): CA 62.230 62.230 63.869 -1.639 RESID 220 (V): CB 32.986 32.986 31.910 1.076 RESID 220 (V): H 6.867 6.867 7.401 -0.534 RESID 221 (S): N 115.769 115.769 116.975 -1.206 RESID 221 (S): HA 4.342 4.342 4.510 -0.168 RESID 221 (S): C 174.451 174.451 175.410 -0.959 RESID 221 (S): CA 60.195 60.195 58.409 1.786 RESID 221 (S): CB 63.468 63.468 64.621 -1.153 RESID 221 (S): H 8.324 8.324 7.765 0.559 RESID 222 (D): N 122.593 122.593 125.112 -2.519 RESID 222 (D): HA 4.947 4.947 4.658 0.289 RESID 222 (D): C 176.099 176.099 177.065 -0.966 RESID 222 (D): CA 52.671 52.671 55.466 -2.795 RESID 222 (D): CB 41.530 41.530 41.460 0.070 RESID 222 (D): H 8.445 8.445 7.860 0.585 RESID 223 (E): N 124.517 124.517 125.334 -0.817 RESID 223 (E): HA 4.356 4.356 3.951 0.405 RESID 223 (E): C 177.551 177.551 178.502 -0.951 RESID 223 (E): CA 58.612 58.612 59.412 -0.800 RESID 223 (E): CB 29.295 29.295 29.614 -0.319 RESID 223 (E): H 8.871 8.871 8.838 0.033 RESID 224 (R): N 117.891 117.891 118.803 -0.912 RESID 224 (R): HA 4.082 4.082 4.146 -0.064 RESID 224 (R): C 181.141 181.141 178.446 2.695 RESID 224 (R): CA 58.545 58.545 59.018 -0.473 RESID 224 (R): CB 30.732 30.732 29.785 0.947 RESID 224 (R): H 8.447 8.447 8.488 -0.041 RESID 225 (F): N 117.513 117.513 118.116 -0.603 RESID 225 (F): HA 4.057 4.057 4.349 -0.292 RESID 225 (F): C 178.185 178.185 177.656 0.529 RESID 225 (F): CA 61.886 61.886 61.907 -0.021 RESID 225 (F): CB 39.646 39.646 38.640 1.006 RESID 225 (F): H 7.735 7.735 8.227 -0.492 RESID 226 (T): N 116.397 116.397 117.100 -0.703 RESID 226 (T): HA 3.690 3.690 4.072 -0.382 RESID 226 (T): C 176.108 176.108 176.787 -0.679 RESID 226 (T): CA 67.219 67.219 66.508 0.711 RESID 226 (T): CB 68.688 68.688 68.381 0.307 RESID 226 (T): H 8.417 8.417 8.396 0.021 RESID 227 (R): N 116.543 116.543 121.785 -5.242 RESID 227 (R): HA 3.964 3.964 4.209 -0.245 RESID 227 (R): C 178.922 178.922 178.764 0.158 RESID 227 (R): CA 59.353 59.353 59.462 -0.109 RESID 227 (R): CB 30.354 30.354 30.079 0.275 RESID 227 (R): H 8.282 8.282 8.445 -0.163 RESID 228 (N): N 116.790 116.790 117.442 -0.652 RESID 228 (N): HA 4.576 4.576 4.419 0.157 RESID 228 (N): C 177.740 177.740 177.057 0.683 RESID 228 (N): CA 55.458 55.458 55.584 -0.126 RESID 228 (N): CB 38.157 38.157 38.378 -0.221 RESID 228 (N): H 7.091 7.091 7.925 -0.834 RESID 229 (I): N 122.473 122.473 118.859 3.614 RESID 229 (I): HA 3.814 3.814 3.848 -0.034 RESID 229 (I): C 178.549 178.549 177.714 0.835 RESID 229 (I): CA 65.132 65.132 64.147 0.985 RESID 229 (I): CB 39.627 39.627 38.472 1.155 RESID 229 (I): H 8.470 8.470 8.187 0.283 RESID 230 (D): N 118.965 118.965 120.087 -1.122 RESID 230 (D): HA 4.660 4.660 4.466 0.194 RESID 230 (D): C 177.426 177.426 177.627 -0.201 RESID 230 (D): CA 55.758 55.758 55.630 0.127 RESID 230 (D): CB 39.019 39.019 40.050 -1.031 RESID 230 (D): H 9.061 9.061 8.695 0.366 RESID 231 (A): N 123.431 123.431 122.773 0.658 RESID 231 (A): HA 4.045 4.045 3.933 0.112 RESID 231 (A): C 179.506 179.506 178.291 1.215 RESID 231 (A): CA 54.896 54.896 54.606 0.290 RESID 231 (A): CB 18.258 18.258 18.088 0.170 RESID 231 (A): H 7.099 7.099 7.746 -0.647 RESID 232 (A): N 115.904 115.904 118.386 -2.482 RESID 232 (A): HA 4.188 4.188 4.261 -0.073 RESID 232 (A): C 178.168 178.168 177.438 0.730 RESID 232 (A): CA 53.726 53.726 52.779 0.947 RESID 232 (A): CB 19.726 19.726 20.387 -0.661 RESID 232 (A): H 7.467 7.467 7.634 -0.167 RESID 233 (K): N 116.443 116.443 117.590 -1.147 RESID 233 (K): HA 4.457 4.457 4.603 -0.146 RESID 233 (K): CA 54.429 54.429 54.078 0.351 RESID 233 (K): CB 34.938 34.938 34.059 0.879 RESID 233 (K): H 6.702 6.702 8.116 -1.413 RESID 234 (P): HA 4.283 4.283 4.327 -0.044 RESID 234 (P): C 177.388 177.388 177.505 -0.117 RESID 234 (P): CA 64.155 64.155 64.507 -0.352 RESID 234 (P): CB 31.775 31.775 31.929 -0.154 RESID 235 (G): N 112.598 112.598 111.843 0.755 RESID 235 (G): C 174.838 174.838 176.157 -1.319 RESID 235 (G): CA 45.122 45.122 45.436 -0.314 RESID 235 (G): H 8.726 8.726 8.448 0.278 RESID 236 (L): N 126.543 126.543 120.000 6.543 RESID 236 (L): HA 4.264 4.264 4.095 0.169 RESID 236 (L): C 177.274 177.274 178.236 -0.962 RESID 236 (L): CA 58.013 58.013 57.926 0.087 RESID 236 (L): CB 41.669 41.669 40.938 0.731 RESID 236 (L): H 7.921 7.921 7.874 0.047 RESID 237 (A): N 125.981 125.981 121.565 4.416 RESID 237 (A): HA 3.773 3.773 4.052 -0.279 RESID 237 (A): C 179.070 179.070 179.328 -0.258 RESID 237 (A): CA 56.547 56.547 54.927 1.620 RESID 237 (A): CB 18.088 18.088 17.921 0.167 RESID 237 (A): H 10.961 10.961 8.422 2.539 RESID 238 (A): N 118.198 118.198 121.678 -3.480 RESID 238 (A): HA 3.790 3.790 4.069 -0.279 RESID 238 (A): C 178.912 178.912 179.178 -0.266 RESID 238 (A): CA 54.698 54.698 54.786 -0.088 RESID 238 (A): CB 17.646 17.646 18.435 -0.789 RESID 238 (A): H 8.188 8.188 7.802 0.386 RESID 239 (Y): N 121.129 121.129 120.721 0.408 RESID 239 (Y): HA 4.073 4.073 4.455 -0.382 RESID 239 (Y): C 177.760 177.760 177.966 -0.206 RESID 239 (Y): CA 62.241 62.241 61.669 0.572 RESID 239 (Y): CB 39.925 39.925 38.852 1.073 RESID 239 (Y): H 7.938 7.938 7.813 0.125 RESID 240 (M): N 116.413 116.413 117.302 -0.889 RESID 240 (M): HA 3.288 3.288 4.223 -0.935 RESID 240 (M): C 177.911 177.911 178.043 -0.132 RESID 240 (M): CA 60.402 60.402 59.297 1.105 RESID 240 (M): CB 33.193 33.193 32.566 0.626 RESID 240 (M): H 9.197 9.197 8.867 0.330 RESID 241 (R): N 118.336 118.336 121.577 -3.241 RESID 241 (R): HA 3.386 3.386 3.857 -0.471 RESID 241 (R): C 178.167 178.167 177.950 0.217 RESID 241 (R): CA 60.834 60.834 59.796 1.038 RESID 241 (R): CB 28.264 28.264 29.980 -1.716 RESID 241 (R): H 8.562 8.562 8.117 0.445 RESID 242 (D): N 119.202 119.202 118.103 1.099 RESID 242 (D): HA 4.166 4.166 4.340 -0.174 RESID 242 (D): C 178.740 178.740 178.083 0.657 RESID 242 (D): CA 57.579 57.579 57.117 0.462 RESID 242 (D): CB 39.929 39.929 39.599 0.330 RESID 242 (D): H 8.011 8.011 7.929 0.082 RESID 243 (A): N 127.170 127.170 122.526 4.644 RESID 243 (A): HA 4.418 4.418 4.124 0.294 RESID 243 (A): C 179.897 179.897 179.910 -0.013 RESID 243 (A): CA 55.028 55.028 54.602 0.426 RESID 243 (A): CB 19.197 19.197 18.514 0.683 RESID 243 (A): H 8.633 8.633 7.257 1.376 RESID 244 (I): N 120.743 120.743 118.904 1.839 RESID 244 (I): HA 3.568 3.568 3.645 -0.077 RESID 244 (I): C 179.650 179.650 177.835 1.815 RESID 244 (I): CA 65.853 65.853 65.055 0.798 RESID 244 (I): CB 37.636 37.636 37.788 -0.152 RESID 244 (I): H 8.948 8.948 8.265 0.683 RESID 245 (L): N 121.766 121.766 122.156 -0.390 RESID 245 (L): HA 4.010 4.010 3.924 0.086 RESID 245 (L): C 179.141 179.141 178.645 0.496 RESID 245 (L): CA 58.606 58.606 57.561 1.045 RESID 245 (L): CB 41.110 41.110 40.819 0.291 RESID 245 (L): H 8.359 8.359 8.455 -0.096 RESID 246 (A): N 121.188 121.188 120.756 0.432 RESID 246 (A): HA 4.091 4.091 3.891 0.200 RESID 246 (A): C 180.846 180.846 179.353 1.493 RESID 246 (A): CA 55.339 55.339 55.406 -0.067 RESID 246 (A): CB 17.063 17.063 18.255 -1.192 RESID 246 (A): H 8.105 8.105 8.493 -0.388 RESID 247 (N): N 117.308 117.308 117.469 -0.161 RESID 247 (N): HA 4.592 4.592 4.469 0.123 RESID 247 (N): C 177.222 177.222 177.303 -0.081 RESID 247 (N): CA 56.445 56.445 55.988 0.457 RESID 247 (N): CB 40.427 40.427 38.459 1.968 RESID 247 (N): H 8.973 8.973 7.932 1.041 RESID 248 (A): N 124.315 124.315 122.262 2.053 RESID 248 (A): HA 3.865 3.865 4.274 -0.409 RESID 248 (A): C 180.895 180.895 179.610 1.285 RESID 248 (A): CA 55.902 55.902 54.922 0.980 RESID 248 (A): CB 18.237 18.237 18.490 -0.253 RESID 248 (A): H 8.393 8.393 7.933 0.460 RESID 249 (V): N 120.298 120.298 119.294 1.004 RESID 249 (V): HA 3.583 3.583 3.668 -0.085 RESID 249 (V): C 179.533 179.533 178.218 1.315 RESID 249 (V): CA 66.708 66.708 65.914 0.794 RESID 249 (V): CB 31.434 31.434 31.080 0.354 RESID 249 (V): H 8.168 8.168 7.764 0.404 RESID 250 (R): N 116.524 116.524 115.712 0.812 RESID 250 (R): HA 4.278 4.278 4.048 0.230 RESID 250 (R): C 176.257 176.257 177.448 -1.191 RESID 250 (R): CA 58.005 58.005 58.218 -0.213 RESID 250 (R): CB 28.896 28.896 29.758 -0.862 RESID 250 (R): H 7.570 7.570 7.654 -0.084 RESID 251 (H): N 115.958 115.958 117.115 -1.157 RESID 251 (H): HA 4.495 4.495 4.657 -0.162 RESID 251 (H): C 173.281 173.281 175.804 -2.523 RESID 251 (H): CA 56.690 56.690 56.929 -0.239 RESID 251 (H): CB 28.790 28.790 30.351 -1.561 RESID 251 (H): H 7.196 7.196 7.923 -0.727 RESID 252 (T): N 118.184 118.184 119.592 -1.408 RESID 252 (T): HA 4.519 4.519 4.173 0.346 RESID 252 (T): CA 60.772 60.772 63.068 -2.296 RESID 252 (T): CB 70.092 70.092 68.195 1.897 RESID 252 (T): H 7.467 7.467 8.110 -0.643 N HA C CA CB H RESID 113 (N): 6.181 0.438 0.621 -0.028 -1.082 0.483 RESID 114 (L): 0.815 0.262 0.751 0.451 0.977 0.143 RESID 115 (T): 1.380 -0.017 ----- 0.818 -0.817 0.401 RESID 116 (P): ----- -0.303 0.427 0.611 -0.175 ----- RESID 117 (E): 0.310 -0.148 0.394 0.719 -0.048 -0.148 RESID 118 (E): 0.336 -0.016 -0.616 -0.524 2.124 0.039 RESID 119 (K): -1.137 -0.292 -1.051 0.973 0.406 0.367 RESID 120 (F): -3.579 0.221 2.036 -0.187 -0.269 0.222 RESID 121 (E): 0.909 0.044 -0.791 0.675 -0.077 -0.209 RESID 122 (V): -2.826 -0.255 0.165 0.588 0.409 -0.501 RESID 123 (F): -3.119 -0.107 1.508 0.712 1.778 0.499 RESID 124 (G): 2.552 ----- -0.604 1.234 ----- 0.554 RESID 125 (D): 1.014 0.243 1.031 -1.075 0.589 -0.419 RESID 126 (F): 1.105 -0.314 0.182 0.568 -1.094 -0.111 RESID 127 (D): -2.870 0.025 ----- -1.529 0.217 -0.436 RESID 128 (P): ----- 0.662 -0.480 0.500 2.720 ----- RESID 129 (D): 0.102 0.182 0.720 -0.215 -0.412 -0.695 RESID 130 (Q): 1.440 0.041 ----- 0.276 -0.443 -0.599 RESID 131 (Y): 1.797 0.325 -0.151 -0.631 1.518 -0.429 RESID 132 (E): -2.212 0.061 0.583 -0.040 0.674 -0.712 RESID 133 (E): 1.818 -0.289 -0.284 1.214 -0.812 -0.141 RESID 134 (E): 2.183 -0.192 -0.168 0.761 -0.387 -0.087 RESID 135 (V): -0.680 0.639 0.131 -0.784 0.349 -0.042 RESID 136 (R): 1.273 0.196 ----- 0.897 1.627 -0.311 RESID 137 (E): 0.953 -0.356 0.287 0.940 0.349 0.858 RESID 138 (R): -2.984 -0.433 ----- 0.368 0.000 0.551 RESID 139 (W): 1.857 -0.490 -1.342 0.294 2.383 0.256 RESID 140 (G): 4.385 ----- -1.361 0.050 ----- -0.605 RESID 141 (N): -0.549 0.215 1.369 -0.752 -1.696 -0.202 RESID 142 (T): -4.841 0.335 0.976 -1.568 4.111 -0.193 RESID 143 (D): -3.385 -0.161 1.335 1.315 -1.106 0.359 RESID 144 (A): -3.114 0.095 -0.290 0.518 -0.070 0.301 RESID 145 (Y): -1.935 0.166 -0.033 1.482 1.942 -0.262 RESID 146 (R): 0.772 0.111 1.781 0.182 -0.079 -0.027 RESID 147 (Q): 1.033 -0.151 0.506 1.138 0.624 1.158 RESID 148 (S): -1.812 0.425 1.736 0.103 0.229 0.352 RESID 149 (K): 2.139 0.097 ----- -0.261 -0.565 0.559 RESID 150 (E): 0.446 0.013 0.666 0.173 0.695 -0.314 RESID 151 (K): 1.196 -0.446 0.187 0.951 0.052 0.750 RESID 152 (T): -6.260 -1.061 1.167 0.238 2.041 0.490 RESID 153 (A): -2.152 0.034 0.152 0.293 0.208 -0.533 RESID 154 (S): -2.860 0.120 -0.040 0.011 -0.691 -0.344 RESID 155 (Y): -2.069 0.959 1.399 -4.675 -1.920 -0.977 RESID 156 (T): 2.386 0.234 0.478 0.033 0.220 2.066 RESID 157 (K): -0.499 -0.259 -1.460 1.954 -0.078 0.278 RESID 158 (E): -0.296 -0.070 0.814 0.456 0.175 -0.290 RESID 159 (D): -1.820 -0.040 -1.346 -0.171 0.804 -0.366 RESID 160 (W): -2.581 -0.116 -0.335 0.622 -0.088 0.202 RESID 161 (Q): 0.505 -0.117 -1.374 -0.735 0.478 0.267 RESID 162 (R): 0.189 -0.204 -0.111 1.833 -0.636 -0.589 RESID 163 (I): -0.468 -0.417 0.956 1.258 0.767 0.460 RESID 164 (Q): 3.053 0.104 -0.196 -0.528 0.777 0.689 RESID 165 (D): 3.561 0.091 1.520 0.503 -0.393 1.011 RESID 166 (E): 0.318 -0.150 1.172 0.740 0.164 1.003 RESID 167 (A): 0.912 0.278 1.322 0.051 -0.167 -0.157 RESID 168 (D): 0.905 0.143 0.565 -0.190 -0.444 0.551 RESID 169 (E): 1.327 0.086 0.053 0.322 -0.768 0.689 RESID 170 (L): 1.121 0.070 0.547 0.424 0.223 0.095 RESID 171 (T): 5.083 0.098 -1.126 2.080 0.278 1.159 RESID 172 (R): -2.996 -0.124 0.694 1.437 0.928 0.563 RESID 173 (R): 1.276 -0.114 -3.400 0.483 1.072 0.385 RESID 174 (F): -1.475 -0.052 -0.006 2.472 2.239 0.399 RESID 175 (V): 0.279 -0.199 -1.182 0.989 0.860 0.222 RESID 176 (A): -2.076 0.163 1.674 -0.099 -0.417 -0.338 RESID 177 (L): 3.129 0.097 -0.325 1.000 0.062 -0.521 RESID 178 (M): 0.203 -0.311 2.142 0.687 1.460 0.078 RESID 179 (D): 0.786 -0.099 0.341 0.686 -0.959 1.073 RESID 180 (A): 0.228 0.052 -0.009 0.069 0.363 -0.049 RESID 181 (G): 0.956 ----- 0.806 0.420 ----- 0.469 RESID 182 (E): -1.314 0.048 ----- 0.654 -0.886 -0.031 RESID 183 (P): ----- 0.238 -0.006 -0.618 0.783 ----- RESID 184 (A): 1.912 -0.294 -3.885 0.353 1.206 0.567 RESID 185 (D): -7.255 -0.097 1.009 -2.199 -1.530 -0.890 RESID 186 (S): -2.273 -0.120 -0.929 -0.063 0.811 0.401 RESID 187 (E): -2.743 -0.341 -0.687 -0.004 -0.052 0.196 RESID 188 (G): -3.954 ----- 1.222 0.102 ----- 0.641 RESID 189 (A): 1.818 0.202 0.233 0.799 -0.119 -0.187 RESID 190 (M): 0.991 -0.135 0.914 1.930 1.125 0.053 RESID 191 (D): -1.348 -0.089 -0.165 -0.181 -0.884 0.262 RESID 192 (A): 1.487 -0.158 -0.228 0.274 -2.148 -0.018 RESID 193 (A): -0.650 0.152 -0.261 0.385 0.013 0.858 RESID 194 (E): 4.355 0.322 0.440 0.170 -1.155 0.824 RESID 195 (D): 0.291 0.056 1.798 0.242 -1.409 0.456 RESID 196 (H): 5.023 -0.156 0.112 1.774 1.106 0.555 RESID 197 (R): 2.980 -0.303 0.386 0.485 0.215 0.450 RESID 198 (Q): -2.059 -0.168 0.274 0.002 -0.292 0.268 RESID 199 (G): 1.718 ----- -0.348 0.537 ----- 0.040 RESID 200 (I): 3.837 -0.995 1.671 4.156 -0.657 -0.144 RESID 201 (A): -2.191 0.868 0.651 -1.424 -0.990 -0.470 RESID 202 (R): -2.935 -0.364 -0.201 -0.366 1.327 0.111 RESID 203 (N): -2.779 0.026 4.378 -0.871 2.334 -0.040 RESID 204 (H): 3.120 0.004 -2.009 2.299 -0.627 1.272 RESID 205 (Y): -5.049 -0.323 0.030 -2.264 0.547 -1.228 RESID 206 (D): -3.625 -0.480 1.097 3.096 -1.318 0.476 RESID 207 (C): 5.162 0.449 -3.119 -1.910 -0.756 0.297 RESID 208 (G): -2.034 ----- -1.067 0.449 ----- -0.001 RESID 209 (Y): -3.074 -0.217 -0.314 3.700 -0.070 -0.668 RESID 210 (E): 0.870 -0.027 -0.259 0.809 -0.609 -0.022 RESID 211 (M): 1.466 0.112 -0.243 -1.470 -0.636 -0.108 RESID 212 (H): 1.317 -0.129 0.237 0.265 3.218 0.144 RESID 213 (T): -5.512 -0.076 0.049 -0.808 -0.123 0.610 RESID 214 (C): 0.896 -0.177 0.251 -1.005 10.279 -0.259 RESID 215 (L): 2.735 -0.333 -1.743 0.615 0.389 0.720 RESID 216 (G): -5.526 ----- -0.953 0.508 ----- 0.691 RESID 217 (E): -4.159 -0.187 1.446 1.188 -0.057 0.128 RESID 218 (M): 2.574 0.013 1.468 0.574 -0.371 0.312 RESID 219 (Y): 2.932 -0.457 0.802 1.393 -0.328 0.462 RESID 220 (V): -9.987 -0.152 -0.449 -1.639 1.076 -0.534 RESID 221 (S): -1.206 -0.168 -0.959 1.786 -1.153 0.559 RESID 222 (D): -2.519 0.289 -0.966 -2.795 0.070 0.585 RESID 223 (E): -0.817 0.405 -0.951 -0.800 -0.319 0.033 RESID 224 (R): -0.912 -0.064 2.695 -0.473 0.947 -0.041 RESID 225 (F): -0.603 -0.292 0.529 -0.021 1.006 -0.492 RESID 226 (T): -0.703 -0.382 -0.679 0.711 0.307 0.021 RESID 227 (R): -5.242 -0.245 0.158 -0.109 0.275 -0.163 RESID 228 (N): -0.652 0.157 0.683 -0.126 -0.221 -0.834 RESID 229 (I): 3.614 -0.034 0.835 0.985 1.155 0.283 RESID 230 (D): -1.122 0.194 -0.201 0.127 -1.031 0.366 RESID 231 (A): 0.658 0.112 1.215 0.290 0.170 -0.647 RESID 232 (A): -2.482 -0.073 0.730 0.947 -0.661 -0.167 RESID 233 (K): -1.147 -0.146 ----- 0.351 0.879 -1.413 RESID 234 (P): ----- -0.044 -0.117 -0.352 -0.154 ----- RESID 235 (G): 0.755 ----- -1.319 -0.314 ----- 0.278 RESID 236 (L): 6.543 0.169 -0.962 0.087 0.731 0.047 RESID 237 (A): 4.416 -0.279 -0.258 1.620 0.167 2.539 RESID 238 (A): -3.480 -0.279 -0.266 -0.088 -0.789 0.386 RESID 239 (Y): 0.408 -0.382 -0.206 0.572 1.073 0.125 RESID 240 (M): -0.889 -0.935 -0.132 1.105 0.626 0.330 RESID 241 (R): -3.241 -0.471 0.217 1.038 -1.716 0.445 RESID 242 (D): 1.099 -0.174 0.657 0.462 0.330 0.082 RESID 243 (A): 4.644 0.294 -0.013 0.426 0.683 1.376 RESID 244 (I): 1.839 -0.077 1.815 0.798 -0.152 0.683 RESID 245 (L): -0.390 0.086 0.496 1.045 0.291 -0.096 RESID 246 (A): 0.432 0.200 1.493 -0.067 -1.192 -0.388 RESID 247 (N): -0.161 0.123 -0.081 0.457 1.968 1.041 RESID 248 (A): 2.053 -0.409 1.285 0.980 -0.253 0.460 RESID 249 (V): 1.004 -0.085 1.315 0.794 0.354 0.404 RESID 250 (R): 0.812 0.230 -1.191 -0.213 -0.862 -0.084 RESID 251 (H): -1.157 -0.162 -2.523 -0.239 -1.561 -0.727 RESID 252 (T): -1.408 0.346 ----- -2.296 1.897 -0.643 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 137 Average Difference: 0.153 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 149 Average Difference: 0.033 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 132 Average Difference: -0.149 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 141 Average Difference: -0.298 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 133 Average Difference: -0.261 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 137 Average Difference: -0.155 +/- 0.586 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 120.469 0.913 RESID 112 (I): HA 4.297 4.297 4.266 0.031 RESID 112 (I): C 176.222 176.222 175.696 0.526 RESID 112 (I): CA 62.092 62.092 61.751 0.341 RESID 112 (I): CB 38.688 38.688 38.175 0.513 RESID 112 (I): H 9.698 9.698 8.134 1.564 RESID 113 (N): N 124.163 124.163 118.345 5.818 RESID 113 (N): HA 4.811 4.811 4.503 0.308 RESID 113 (N): C 174.382 174.382 174.014 0.368 RESID 113 (N): CA 53.159 53.159 53.167 -0.008 RESID 113 (N): CB 37.067 37.067 38.244 -1.177 RESID 113 (N): H 8.908 8.908 8.307 0.601 RESID 114 (L): N 120.054 120.054 119.689 0.365 RESID 114 (L): HA 4.970 4.970 4.715 0.255 RESID 114 (L): C 177.083 177.083 176.428 0.655 RESID 114 (L): CA 53.357 53.357 53.409 -0.052 RESID 114 (L): CB 46.644 46.644 44.592 2.052 RESID 114 (L): H 7.755 7.755 7.733 0.022 RESID 115 (T): N 114.182 114.182 112.971 1.211 RESID 115 (T): HA 4.646 4.646 4.684 -0.038 RESID 115 (T): CA 60.734 60.734 59.421 1.313 RESID 115 (T): CB 67.912 67.912 69.265 -1.353 RESID 115 (T): H 9.290 9.290 8.245 1.045 RESID 116 (P): HA 4.127 4.127 4.137 -0.010 RESID 116 (P): C 179.374 179.374 178.791 0.583 RESID 116 (P): CA 66.457 66.457 65.827 0.630 RESID 116 (P): CB 31.684 31.684 31.863 -0.179 RESID 117 (E): N 117.008 117.008 116.369 0.639 RESID 117 (E): HA 4.114 4.114 4.181 -0.067 RESID 117 (E): C 179.571 179.571 179.252 0.319 RESID 117 (E): CA 60.454 60.454 59.629 0.825 RESID 117 (E): CB 28.894 28.894 29.100 -0.206 RESID 117 (E): H 8.758 8.758 8.859 -0.101 RESID 118 (E): N 120.832 120.832 120.269 0.563 RESID 118 (E): HA 4.057 4.057 4.199 -0.142 RESID 118 (E): C 178.541 178.541 179.131 -0.590 RESID 118 (E): CA 58.898 58.898 58.844 0.053 RESID 118 (E): CB 31.761 31.761 28.890 2.870 RESID 118 (E): H 7.787 7.787 8.392 -0.605 RESID 119 (K): N 117.729 117.729 119.385 -1.656 RESID 119 (K): HA 3.849 3.849 4.433 -0.584 RESID 119 (K): C 178.013 178.013 179.396 -1.383 RESID 119 (K): CA 60.624 60.624 59.043 1.581 RESID 119 (K): CB 32.538 32.538 31.900 0.638 RESID 119 (K): H 8.802 8.802 8.520 0.282 RESID 120 (F): N 117.996 117.996 121.383 -3.387 RESID 120 (F): HA 4.629 4.629 4.358 0.271 RESID 120 (F): C 178.739 178.739 176.538 2.201 RESID 120 (F): CA 60.474 60.474 60.952 -0.478 RESID 120 (F): CB 38.940 38.940 39.464 -0.524 RESID 120 (F): H 7.942 7.942 7.852 0.090 RESID 121 (E): N 119.499 119.499 118.572 0.927 RESID 121 (E): HA 3.782 3.782 3.863 -0.081 RESID 121 (E): C 177.281 177.281 177.996 -0.715 RESID 121 (E): CA 59.438 59.438 58.949 0.489 RESID 121 (E): CB 29.843 29.843 29.897 -0.054 RESID 121 (E): H 7.899 7.899 8.133 -0.234 RESID 122 (V): N 115.132 115.132 118.197 -3.065 RESID 122 (V): HA 3.708 3.708 3.880 -0.172 RESID 122 (V): C 177.123 177.123 177.187 -0.064 RESID 122 (V): CA 65.126 65.126 65.032 0.094 RESID 122 (V): CB 33.312 33.312 32.183 1.129 RESID 122 (V): H 7.658 7.658 8.126 -0.468 RESID 123 (F): N 114.752 114.752 117.597 -2.845 RESID 123 (F): HA 4.553 4.553 4.530 0.023 RESID 123 (F): C 177.798 177.798 176.675 1.123 RESID 123 (F): CA 58.306 58.306 59.323 -1.017 RESID 123 (F): CB 41.041 41.041 39.872 1.169 RESID 123 (F): H 8.702 8.702 8.579 0.123 RESID 124 (G): N 112.030 112.030 107.811 4.219 RESID 124 (G): C 174.102 174.102 174.090 0.012 RESID 124 (G): CA 46.362 46.362 45.402 0.960 RESID 124 (G): H 8.048 8.048 7.795 0.253 RESID 125 (D): N 124.486 124.486 121.045 3.441 RESID 125 (D): HA 4.609 4.609 4.878 -0.269 RESID 125 (D): C 175.962 175.962 174.185 1.777 RESID 125 (D): CA 54.791 54.791 54.385 0.406 RESID 125 (D): CB 40.793 40.793 40.609 0.184 RESID 125 (D): H 8.640 8.640 8.070 0.570 RESID 126 (F): N 121.546 121.546 121.092 0.454 RESID 126 (F): HA 4.396 4.396 4.650 -0.254 RESID 126 (F): C 173.028 173.028 173.001 0.027 RESID 126 (F): CA 57.772 57.772 57.411 0.361 RESID 126 (F): CB 40.010 40.010 41.478 -1.468 RESID 126 (F): H 7.591 7.591 7.729 -0.138 RESID 127 (D): N 124.320 124.320 126.722 -2.402 RESID 127 (D): HA 4.693 4.693 4.766 -0.073 RESID 127 (D): CA 48.616 48.616 50.854 -2.238 RESID 127 (D): CB 41.572 41.572 41.956 -0.384 RESID 127 (D): H 7.679 7.679 8.024 -0.345 RESID 128 (P): HA 4.520 4.520 3.881 0.639 RESID 128 (P): C 177.155 177.155 177.478 -0.323 RESID 128 (P): CA 65.079 65.079 64.277 0.802 RESID 128 (P): CB 34.242 34.242 31.864 2.378 RESID 129 (D): N 115.890 115.890 116.964 -1.074 RESID 129 (D): HA 4.374 4.374 4.149 0.225 RESID 129 (D): C 178.339 178.339 178.140 0.199 RESID 129 (D): CA 56.480 56.480 56.765 -0.285 RESID 129 (D): CB 39.995 39.995 38.859 1.136 RESID 129 (D): H 7.615 7.615 8.759 -1.144 RESID 130 (Q): N 118.538 118.538 119.222 -0.684 RESID 130 (Q): HA 3.877 3.877 3.924 -0.047 RESID 130 (Q): CA 57.502 57.502 58.176 -0.674 RESID 130 (Q): CB 28.121 28.121 28.928 -0.807 RESID 130 (Q): H 7.154 7.154 8.069 -0.915 RESID 131 (Y): N 115.911 115.911 114.157 1.754 RESID 131 (Y): HA 4.952 4.952 4.689 0.263 RESID 131 (Y): C 175.160 175.160 174.658 0.502 RESID 131 (Y): CA 56.457 56.457 56.627 -0.170 RESID 131 (Y): CB 40.053 40.053 38.098 1.955 RESID 131 (Y): H 7.611 7.611 7.939 -0.328 RESID 132 (E): N 120.510 120.510 121.478 -0.968 RESID 132 (E): HA 3.938 3.938 3.988 -0.050 RESID 132 (E): C 178.404 178.404 178.386 0.018 RESID 132 (E): CA 60.506 60.506 59.277 1.229 RESID 132 (E): CB 29.956 29.956 29.135 0.821 RESID 132 (E): H 7.159 7.159 7.465 -0.306 RESID 133 (E): N 118.442 118.442 120.614 -2.172 RESID 133 (E): HA 3.964 3.964 4.151 -0.187 RESID 133 (E): C 177.825 177.825 177.682 0.143 RESID 133 (E): CA 59.421 59.421 58.541 0.880 RESID 133 (E): CB 28.626 28.626 28.979 -0.353 RESID 133 (E): H 8.608 8.608 8.592 0.016 RESID 134 (E): N 122.120 122.120 119.568 2.552 RESID 134 (E): HA 3.952 3.952 4.126 -0.174 RESID 134 (E): C 177.954 177.954 178.643 -0.689 RESID 134 (E): CA 59.057 59.057 59.135 -0.078 RESID 134 (E): CB 28.796 28.796 29.093 -0.297 RESID 134 (E): H 7.857 7.857 8.596 -0.739 RESID 135 (V): N 118.460 118.460 118.246 0.214 RESID 135 (V): HA 3.947 3.947 3.745 0.202 RESID 135 (V): C 177.808 177.808 177.813 -0.005 RESID 135 (V): CA 65.765 65.765 66.012 -0.247 RESID 135 (V): CB 31.333 31.333 31.263 0.070 RESID 135 (V): H 8.369 8.369 7.372 0.997 RESID 136 (R): N 118.317 118.317 118.241 0.076 RESID 136 (R): HA 4.027 4.027 3.890 0.137 RESID 136 (R): CA 59.477 59.477 58.569 0.908 RESID 136 (R): CB 30.067 30.067 29.055 1.012 RESID 136 (R): H 7.629 7.629 7.445 0.184 RESID 137 (E): N 120.331 120.331 120.133 0.198 RESID 137 (E): HA 3.747 3.747 4.110 -0.363 RESID 137 (E): C 178.540 178.540 178.115 0.425 RESID 137 (E): CA 59.310 59.310 58.774 0.536 RESID 137 (E): CB 29.509 29.509 29.522 -0.013 RESID 137 (E): H 8.482 8.482 7.604 0.878 RESID 138 (R): N 115.408 115.408 117.174 -1.766 RESID 138 (R): HA 3.581 3.581 4.243 -0.662 RESID 138 (R): CA 58.661 58.661 57.999 0.662 RESID 138 (R): CB 29.937 29.937 29.962 -0.025 RESID 138 (R): H 8.169 8.169 7.819 0.350 RESID 139 (W): N 120.809 120.809 121.318 -0.509 RESID 139 (W): HA 4.111 4.111 4.641 -0.530 RESID 139 (W): C 176.885 176.885 177.970 -1.085 RESID 139 (W): CA 58.168 58.168 59.105 -0.937 RESID 139 (W): CB 31.739 31.739 29.835 1.904 RESID 139 (W): H 7.658 7.658 8.255 -0.597 RESID 140 (G): N 111.272 111.272 107.013 4.259 RESID 140 (G): C 173.306 173.306 174.769 -1.463 RESID 140 (G): CA 46.476 46.476 46.316 0.160 RESID 140 (G): H 7.665 7.665 8.258 -0.593 RESID 141 (N): N 115.822 115.822 115.685 0.137 RESID 141 (N): HA 5.053 5.053 4.857 0.196 RESID 141 (N): C 175.911 175.911 174.484 1.427 RESID 141 (N): CA 52.254 52.254 52.987 -0.733 RESID 141 (N): CB 38.247 38.247 40.007 -1.760 RESID 141 (N): H 8.319 8.319 8.471 -0.152 RESID 142 (T): N 109.991 109.991 113.507 -3.516 RESID 142 (T): HA 4.735 4.735 4.394 0.341 RESID 142 (T): C 175.718 175.718 174.312 1.406 RESID 142 (T): CA 61.005 61.005 61.565 -0.560 RESID 142 (T): CB 73.005 73.005 69.040 3.965 RESID 142 (T): H 7.936 7.936 8.011 -0.075 RESID 143 (D): N 124.210 124.210 126.174 -1.964 RESID 143 (D): HA 4.519 4.519 4.520 -0.001 RESID 143 (D): C 178.341 178.341 177.360 0.981 RESID 143 (D): CA 57.445 57.445 55.781 1.664 RESID 143 (D): CB 40.250 40.250 40.488 -0.238 RESID 143 (D): H 9.115 9.115 8.714 0.401 RESID 144 (A): N 121.107 121.107 123.784 -2.677 RESID 144 (A): HA 3.860 3.860 3.551 0.309 RESID 144 (A): C 178.825 178.825 178.577 0.248 RESID 144 (A): CA 54.980 54.980 54.122 0.858 RESID 144 (A): CB 18.055 18.055 16.855 1.200 RESID 144 (A): H 8.303 8.303 8.124 0.179 RESID 145 (Y): N 117.321 117.321 119.512 -2.191 RESID 145 (Y): HA 4.206 4.206 4.104 0.102 RESID 145 (Y): C 177.475 177.475 177.174 0.301 RESID 145 (Y): CA 62.440 62.440 60.868 1.572 RESID 145 (Y): CB 40.172 40.172 38.003 2.169 RESID 145 (Y): H 8.063 8.063 8.033 0.030 RESID 146 (R): N 119.816 119.816 118.373 1.443 RESID 146 (R): HA 3.909 3.909 3.816 0.093 RESID 146 (R): C 179.507 179.507 178.291 1.216 RESID 146 (R): CA 60.249 60.249 59.957 0.292 RESID 146 (R): CB 30.035 30.035 30.021 0.014 RESID 146 (R): H 7.935 7.935 8.486 -0.551 RESID 147 (Q): N 118.389 118.389 117.767 0.622 RESID 147 (Q): HA 4.099 4.099 4.009 0.090 RESID 147 (Q): C 178.835 178.835 178.380 0.455 RESID 147 (Q): CA 59.207 59.207 58.550 0.657 RESID 147 (Q): CB 28.656 28.656 28.500 0.156 RESID 147 (Q): H 8.857 8.857 8.176 0.681 RESID 148 (S): N 115.484 115.484 116.231 -0.747 RESID 148 (S): HA 4.913 4.913 4.608 0.305 RESID 148 (S): C 177.897 177.897 176.084 1.813 RESID 148 (S): CA 61.479 61.479 61.068 0.411 RESID 148 (S): CB 63.374 63.374 63.590 -0.216 RESID 148 (S): H 8.564 8.564 8.210 0.354 RESID 149 (K): N 122.355 122.355 120.587 1.768 RESID 149 (K): HA 3.951 3.951 3.882 0.069 RESID 149 (K): CA 58.368 58.368 58.594 -0.226 RESID 149 (K): CB 31.243 31.243 31.826 -0.583 RESID 149 (K): H 8.328 8.328 7.945 0.383 RESID 150 (E): N 117.410 117.410 119.102 -1.692 RESID 150 (E): HA 4.071 4.071 4.049 0.022 RESID 150 (E): C 178.835 178.835 178.934 -0.099 RESID 150 (E): CA 58.791 58.791 58.824 -0.033 RESID 150 (E): CB 29.768 29.768 29.446 0.322 RESID 150 (E): H 7.364 7.364 7.605 -0.241 RESID 151 (K): N 119.018 119.018 115.451 3.567 RESID 151 (K): HA 3.851 3.851 4.338 -0.487 RESID 151 (K): C 178.753 178.753 178.544 0.209 RESID 151 (K): CA 59.454 59.454 58.389 1.065 RESID 151 (K): CB 33.102 33.102 32.477 0.625 RESID 151 (K): H 8.331 8.331 8.264 0.067 RESID 152 (T): N 105.346 105.346 110.981 -5.635 RESID 152 (T): HA 2.723 2.723 3.690 -0.967 RESID 152 (T): C 177.232 177.232 175.448 1.784 RESID 152 (T): CA 63.005 63.005 62.103 0.902 RESID 152 (T): CB 70.232 70.232 68.644 1.588 RESID 152 (T): H 8.292 8.292 8.354 -0.062 RESID 153 (A): N 123.929 123.929 124.673 -0.744 RESID 153 (A): HA 4.179 4.179 4.147 0.032 RESID 153 (A): C 178.773 178.773 178.584 0.189 RESID 153 (A): CA 55.167 55.167 54.622 0.545 RESID 153 (A): CB 18.583 18.583 18.239 0.344 RESID 153 (A): H 7.126 7.126 7.638 -0.512 RESID 154 (S): N 108.332 108.332 113.177 -4.845 RESID 154 (S): HA 4.620 4.620 4.588 0.032 RESID 154 (S): C 174.986 174.986 174.825 0.161 RESID 154 (S): CA 57.658 57.658 57.538 0.120 RESID 154 (S): CB 63.980 63.980 63.821 0.159 RESID 154 (S): H 7.540 7.540 8.014 -0.474 RESID 155 (Y): N 121.672 121.672 122.000 -0.328 RESID 155 (Y): HA 5.090 5.090 4.138 0.952 RESID 155 (Y): C 177.896 177.896 175.969 1.927 RESID 155 (Y): CA 54.515 54.515 59.161 -4.646 RESID 155 (Y): CB 36.615 36.615 38.311 -1.696 RESID 155 (Y): H 7.296 7.296 8.277 -0.981 RESID 156 (T): N 115.893 115.893 112.767 3.126 RESID 156 (T): HA 4.886 4.886 4.761 0.125 RESID 156 (T): C 175.990 175.990 175.490 0.500 RESID 156 (T): CA 60.033 60.033 58.731 1.302 RESID 156 (T): CB 72.192 72.192 71.762 0.430 RESID 156 (T): H 9.791 9.791 7.724 2.067 RESID 157 (K): N 121.169 121.169 122.022 -0.853 RESID 157 (K): HA 3.959 3.959 4.119 -0.160 RESID 157 (K): C 177.139 177.139 178.425 -1.286 RESID 157 (K): CA 61.705 61.705 60.756 0.949 RESID 157 (K): CB 32.128 32.128 32.407 -0.279 RESID 157 (K): H 9.313 9.313 8.986 0.327 RESID 158 (E): N 115.594 115.594 117.213 -1.619 RESID 158 (E): HA 3.995 3.995 3.997 -0.002 RESID 158 (E): C 179.493 179.493 178.556 0.937 RESID 158 (E): CA 59.877 59.877 59.008 0.869 RESID 158 (E): CB 29.083 29.083 28.795 0.288 RESID 158 (E): H 8.413 8.413 8.148 0.265 RESID 159 (D): N 119.337 119.337 120.868 -1.531 RESID 159 (D): HA 4.163 4.163 4.209 -0.046 RESID 159 (D): C 177.065 177.065 178.258 -1.193 RESID 159 (D): CA 57.308 57.308 56.959 0.348 RESID 159 (D): CB 40.667 40.667 40.243 0.424 RESID 159 (D): H 7.329 7.329 7.611 -0.282 RESID 160 (W): N 117.384 117.384 119.923 -2.539 RESID 160 (W): HA 4.391 4.391 4.428 -0.037 RESID 160 (W): C 178.357 178.357 178.332 0.025 RESID 160 (W): CA 60.353 60.353 58.444 1.909 RESID 160 (W): CB 29.756 29.756 29.707 0.049 RESID 160 (W): H 7.872 7.872 7.704 0.168 RESID 161 (Q): N 118.338 118.338 119.250 -0.912 RESID 161 (Q): HA 3.833 3.833 3.851 -0.018 RESID 161 (Q): C 177.066 177.066 178.245 -1.179 RESID 161 (Q): CA 58.493 58.493 58.990 -0.497 RESID 161 (Q): CB 29.093 29.093 28.533 0.560 RESID 161 (Q): H 8.823 8.823 8.840 -0.017 RESID 162 (R): N 120.833 120.833 119.038 1.795 RESID 162 (R): HA 4.050 4.050 4.101 -0.051 RESID 162 (R): C 178.447 178.447 178.409 0.038 RESID 162 (R): CA 59.725 59.725 58.449 1.276 RESID 162 (R): CB 28.898 28.898 29.360 -0.463 RESID 162 (R): H 7.662 7.662 7.933 -0.271 RESID 163 (I): N 119.478 119.478 119.762 -0.284 RESID 163 (I): HA 3.282 3.282 4.009 -0.727 RESID 163 (I): C 178.936 178.936 178.205 0.731 RESID 163 (I): CA 65.831 65.831 64.931 0.900 RESID 163 (I): CB 38.371 38.371 37.799 0.572 RESID 163 (I): H 8.009 8.009 7.335 0.674 RESID 164 (Q): N 122.219 122.219 118.738 3.481 RESID 164 (Q): HA 4.017 4.017 3.802 0.215 RESID 164 (Q): C 178.019 178.019 178.001 0.018 RESID 164 (Q): CA 58.242 58.242 58.749 -0.507 RESID 164 (Q): CB 28.576 28.576 27.303 1.273 RESID 164 (Q): H 8.441 8.441 7.771 0.670 RESID 165 (D): N 121.480 121.480 121.136 0.344 RESID 165 (D): HA 4.373 4.373 4.419 -0.046 RESID 165 (D): C 180.142 180.142 178.796 1.346 RESID 165 (D): CA 57.720 57.720 56.927 0.793 RESID 165 (D): CB 39.564 39.564 40.472 -0.908 RESID 165 (D): H 8.843 8.843 7.628 1.215 RESID 166 (E): N 120.939 120.939 119.297 1.642 RESID 166 (E): HA 3.962 3.962 4.006 -0.044 RESID 166 (E): C 180.021 180.021 179.018 1.003 RESID 166 (E): CA 59.354 59.354 58.965 0.389 RESID 166 (E): CB 29.524 29.524 29.667 -0.143 RESID 166 (E): H 8.482 8.482 8.051 0.431 RESID 167 (A): N 123.816 123.816 122.914 0.902 RESID 167 (A): HA 4.206 4.206 3.857 0.349 RESID 167 (A): C 180.762 180.762 179.122 1.640 RESID 167 (A): CA 55.303 55.303 55.230 0.073 RESID 167 (A): CB 17.851 17.851 18.245 -0.394 RESID 167 (A): H 8.043 8.043 8.226 -0.183 RESID 168 (D): N 120.367 120.367 119.033 1.334 RESID 168 (D): HA 4.409 4.409 4.268 0.141 RESID 168 (D): C 178.772 178.772 178.626 0.146 RESID 168 (D): CA 57.423 57.423 57.542 -0.119 RESID 168 (D): CB 40.268 40.268 40.396 -0.128 RESID 168 (D): H 8.937 8.937 8.569 0.368 RESID 169 (E): N 121.207 121.207 120.180 1.027 RESID 169 (E): HA 4.109 4.109 4.094 0.015 RESID 169 (E): C 178.804 178.804 178.467 0.337 RESID 169 (E): CA 59.319 59.319 58.535 0.784 RESID 169 (E): CB 28.912 28.912 29.372 -0.459 RESID 169 (E): H 8.131 8.131 7.567 0.564 RESID 170 (L): N 120.798 120.798 118.927 1.871 RESID 170 (L): HA 4.108 4.108 3.944 0.164 RESID 170 (L): C 179.005 179.005 178.330 0.675 RESID 170 (L): CA 58.216 58.216 57.837 0.378 RESID 170 (L): CB 41.823 41.823 41.685 0.138 RESID 170 (L): H 7.716 7.716 7.350 0.366 RESID 171 (T): N 118.410 118.410 112.880 5.530 RESID 171 (T): HA 4.033 4.033 3.943 0.090 RESID 171 (T): C 175.722 175.722 176.454 -0.732 RESID 171 (T): CA 68.211 68.211 65.808 2.403 RESID 171 (T): CB 68.433 68.433 68.080 0.353 RESID 171 (T): H 8.787 8.787 7.566 1.221 RESID 172 (R): N 118.962 118.962 121.608 -2.646 RESID 172 (R): HA 3.889 3.889 3.936 -0.047 RESID 172 (R): C 179.615 179.615 178.941 0.674 RESID 172 (R): CA 60.412 60.412 58.815 1.597 RESID 172 (R): CB 30.117 30.117 29.155 0.962 RESID 172 (R): H 8.174 8.174 7.568 0.606 RESID 173 (R): N 120.525 120.525 119.227 1.298 RESID 173 (R): HA 4.016 4.016 4.115 -0.099 RESID 173 (R): C 175.625 175.625 179.026 -3.401 RESID 173 (R): CA 59.615 59.615 59.109 0.506 RESID 173 (R): CB 30.725 30.725 29.645 1.080 RESID 173 (R): H 8.059 8.059 7.824 0.235 RESID 174 (F): N 118.413 118.413 119.796 -1.383 RESID 174 (F): HA 4.304 4.304 4.248 0.056 RESID 174 (F): C 178.136 178.136 178.238 -0.102 RESID 174 (F): CA 63.652 63.652 61.014 2.639 RESID 174 (F): CB 40.569 40.569 38.371 2.198 RESID 174 (F): H 8.605 8.605 8.328 0.277 RESID 175 (V): N 118.869 118.869 118.671 0.198 RESID 175 (V): HA 3.390 3.390 3.614 -0.224 RESID 175 (V): C 177.122 177.122 178.348 -1.226 RESID 175 (V): CA 67.391 67.391 66.326 1.065 RESID 175 (V): CB 31.778 31.778 30.967 0.811 RESID 175 (V): H 8.801 8.801 8.699 0.102 RESID 176 (A): N 120.263 120.263 121.145 -0.882 RESID 176 (A): HA 4.170 4.170 4.276 -0.106 RESID 176 (A): C 181.667 181.667 179.894 1.773 RESID 176 (A): CA 55.159 55.159 54.928 0.231 RESID 176 (A): CB 17.793 17.793 18.448 -0.655 RESID 176 (A): H 8.039 8.039 8.567 -0.528 RESID 177 (L): N 121.378 121.378 117.113 4.265 RESID 177 (L): HA 3.944 3.944 4.242 -0.298 RESID 177 (L): C 178.692 178.692 179.276 -0.584 RESID 177 (L): CA 58.702 58.702 56.996 1.706 RESID 177 (L): CB 41.555 41.555 41.540 0.015 RESID 177 (L): H 7.651 7.651 7.521 0.130 RESID 178 (M): N 118.605 118.605 118.541 0.064 RESID 178 (M): HA 3.560 3.560 3.829 -0.269 RESID 178 (M): C 181.525 181.525 178.206 3.319 RESID 178 (M): CA 59.768 59.768 57.961 1.807 RESID 178 (M): CB 33.574 33.574 31.601 1.973 RESID 178 (M): H 7.956 7.956 7.741 0.215 RESID 179 (D): N 121.234 121.234 118.741 2.493 RESID 179 (D): HA 4.373 4.373 4.335 0.038 RESID 179 (D): C 177.757 177.757 178.517 -0.760 RESID 179 (D): CA 57.006 57.006 56.824 0.182 RESID 179 (D): CB 39.984 39.984 40.602 -0.618 RESID 179 (D): H 9.035 9.035 7.834 1.201 RESID 180 (A): N 120.158 120.158 119.151 1.007 RESID 180 (A): HA 4.365 4.365 4.193 0.172 RESID 180 (A): C 177.950 177.950 178.245 -0.295 RESID 180 (A): CA 52.348 52.348 52.812 -0.465 RESID 180 (A): CB 19.179 19.179 19.321 -0.142 RESID 180 (A): H 7.683 7.683 7.464 0.219 RESID 181 (G): N 107.101 107.101 106.751 0.350 RESID 181 (G): C 175.669 175.669 174.432 1.237 RESID 181 (G): CA 45.541 45.541 44.784 0.757 RESID 181 (G): H 7.927 7.927 7.846 0.081 RESID 182 (E): N 120.004 120.004 120.592 -0.588 RESID 182 (E): HA 4.701 4.701 4.775 -0.074 RESID 182 (E): CA 54.247 54.247 53.257 0.990 RESID 182 (E): CB 28.670 28.670 29.629 -0.959 RESID 182 (E): H 7.912 7.912 7.725 0.187 RESID 183 (P): HA 4.728 4.728 4.487 0.241 RESID 183 (P): C 177.189 177.189 176.604 0.585 RESID 183 (P): CA 62.636 62.636 62.739 -0.103 RESID 183 (P): CB 33.034 33.034 32.216 0.818 RESID 184 (A): N 125.010 125.010 122.723 2.287 RESID 184 (A): HA 3.396 3.396 3.583 -0.187 RESID 184 (A): C 173.398 173.398 176.956 -3.558 RESID 184 (A): CA 54.261 54.261 53.686 0.575 RESID 184 (A): CB 19.285 19.285 17.545 1.740 RESID 184 (A): H 9.112 9.112 8.511 0.601 RESID 185 (D): N 106.988 106.988 112.147 -5.159 RESID 185 (D): HA 4.485 4.485 4.541 -0.056 RESID 185 (D): C 176.800 176.800 175.864 0.936 RESID 185 (D): CA 51.008 51.008 52.629 -1.621 RESID 185 (D): CB 39.468 39.468 39.557 -0.089 RESID 185 (D): H 7.375 7.375 8.075 -0.700 RESID 186 (S): N 113.365 113.365 115.538 -2.173 RESID 186 (S): HA 4.349 4.349 4.492 -0.143 RESID 186 (S): C 174.737 174.737 176.111 -1.374 RESID 186 (S): CA 57.828 57.828 57.559 0.269 RESID 186 (S): CB 65.878 65.878 65.326 0.552 RESID 186 (S): H 7.696 7.696 7.459 0.237 RESID 187 (E): N 121.843 121.843 124.047 -2.204 RESID 187 (E): HA 3.703 3.703 4.047 -0.344 RESID 187 (E): C 178.232 178.232 178.838 -0.606 RESID 187 (E): CA 60.728 60.728 59.578 1.150 RESID 187 (E): CB 29.327 29.327 29.241 0.086 RESID 187 (E): H 9.078 9.078 8.805 0.273 RESID 188 (G): N 103.283 103.283 107.685 -4.402 RESID 188 (G): C 176.869 176.869 175.675 1.194 RESID 188 (G): CA 47.233 47.233 46.752 0.481 RESID 188 (G): H 8.692 8.692 8.273 0.419 RESID 189 (A): N 125.657 125.657 124.269 1.388 RESID 189 (A): HA 4.047 4.047 3.827 0.220 RESID 189 (A): C 179.581 179.581 179.075 0.506 RESID 189 (A): CA 55.451 55.451 54.621 0.830 RESID 189 (A): CB 18.294 18.294 18.518 -0.224 RESID 189 (A): H 7.713 7.713 7.924 -0.211 RESID 190 (M): N 117.427 117.427 117.995 -0.568 RESID 190 (M): HA 4.087 4.087 4.035 0.052 RESID 190 (M): C 178.703 178.703 178.039 0.664 RESID 190 (M): CA 60.533 60.533 58.779 1.754 RESID 190 (M): CB 33.787 33.787 32.499 1.288 RESID 190 (M): H 8.583 8.583 8.704 -0.121 RESID 191 (D): N 119.773 119.773 120.903 -1.130 RESID 191 (D): HA 4.279 4.279 4.358 -0.079 RESID 191 (D): C 178.510 178.510 178.495 0.015 RESID 191 (D): CA 57.263 57.263 58.273 -1.010 RESID 191 (D): CB 39.160 39.160 40.213 -1.053 RESID 191 (D): H 8.834 8.834 8.344 0.490 RESID 192 (A): N 123.732 123.732 121.910 1.822 RESID 192 (A): HA 3.910 3.910 3.988 -0.078 RESID 192 (A): C 179.009 179.009 179.186 -0.177 RESID 192 (A): CA 55.401 55.401 55.481 -0.080 RESID 192 (A): CB 15.776 15.776 17.665 -1.889 RESID 192 (A): H 7.540 7.540 7.648 -0.108 RESID 193 (A): N 120.769 120.769 121.510 -0.741 RESID 193 (A): HA 4.354 4.354 4.382 -0.028 RESID 193 (A): C 179.458 179.458 179.691 -0.233 RESID 193 (A): CA 55.620 55.620 55.194 0.426 RESID 193 (A): CB 18.502 18.502 18.319 0.183 RESID 193 (A): H 8.440 8.440 7.452 0.988 RESID 194 (E): N 121.975 121.975 119.060 2.915 RESID 194 (E): HA 4.371 4.371 4.014 0.357 RESID 194 (E): C 178.606 178.606 178.295 0.311 RESID 194 (E): CA 58.904 58.904 59.179 -0.275 RESID 194 (E): CB 27.359 27.359 28.863 -1.504 RESID 194 (E): H 8.806 8.806 8.258 0.548 RESID 195 (D): N 121.176 121.176 119.955 1.221 RESID 195 (D): HA 4.426 4.426 4.431 -0.005 RESID 195 (D): C 179.914 179.914 178.229 1.685 RESID 195 (D): CA 57.475 57.475 57.025 0.450 RESID 195 (D): CB 39.683 39.683 41.054 -1.371 RESID 195 (D): H 8.250 8.250 8.337 -0.087 RESID 196 (H): N 124.831 124.831 120.362 4.469 RESID 196 (H): HA 4.143 4.143 4.275 -0.132 RESID 196 (H): C 177.773 177.773 177.445 0.328 RESID 196 (H): CA 61.599 61.599 58.796 2.803 RESID 196 (H): CB 31.552 31.552 30.607 0.945 RESID 196 (H): H 8.842 8.842 8.444 0.398 RESID 197 (R): N 123.018 123.018 119.771 3.247 RESID 197 (R): HA 3.004 3.004 3.012 -0.008 RESID 197 (R): C 178.621 178.621 178.078 0.543 RESID 197 (R): CA 60.179 60.179 59.526 0.653 RESID 197 (R): CB 30.426 30.426 30.036 0.390 RESID 197 (R): H 8.325 8.325 8.527 -0.202 RESID 198 (Q): N 115.046 115.046 117.988 -2.942 RESID 198 (Q): HA 3.778 3.778 3.987 -0.209 RESID 198 (Q): C 178.999 178.999 178.454 0.545 RESID 198 (Q): CA 58.442 58.442 58.500 -0.058 RESID 198 (Q): CB 27.761 27.761 28.144 -0.383 RESID 198 (Q): H 8.371 8.371 8.027 0.344 RESID 199 (G): N 109.022 109.022 108.060 0.962 RESID 199 (G): C 175.396 175.396 175.262 0.134 RESID 199 (G): CA 47.052 47.052 46.507 0.545 RESID 199 (G): H 8.185 8.185 8.033 0.152 RESID 200 (I): N 123.296 123.296 121.629 1.667 RESID 200 (I): HA 3.451 3.451 3.831 -0.380 RESID 200 (I): C 178.377 178.377 177.270 1.107 RESID 200 (I): CA 65.617 65.617 61.251 4.366 RESID 200 (I): CB 36.693 36.693 37.601 -0.908 RESID 200 (I): H 7.436 7.436 7.566 -0.130 RESID 201 (A): N 121.295 121.295 124.432 -3.137 RESID 201 (A): HA 4.565 4.565 3.511 1.054 RESID 201 (A): C 179.525 179.525 178.857 0.668 RESID 201 (A): CA 53.110 53.110 55.030 -1.920 RESID 201 (A): CB 18.074 18.074 18.127 -0.053 RESID 201 (A): H 7.746 7.746 8.251 -0.505 RESID 202 (R): N 115.771 115.771 113.987 1.784 RESID 202 (R): HA 3.889 3.889 4.107 -0.218 RESID 202 (R): C 178.002 178.002 176.641 1.361 RESID 202 (R): CA 58.396 58.396 56.920 1.476 RESID 202 (R): CB 31.285 31.285 29.934 1.351 RESID 202 (R): H 7.992 7.992 7.569 0.423 RESID 203 (N): N 112.255 112.255 114.493 -2.238 RESID 203 (N): HA 4.492 4.492 4.667 -0.175 RESID 203 (N): C 179.670 179.670 174.992 4.678 RESID 203 (N): CA 53.932 53.932 53.711 0.221 RESID 203 (N): CB 40.583 40.583 39.612 0.971 RESID 203 (N): H 7.780 7.780 7.510 0.270 RESID 204 (H): N 118.323 118.323 113.338 4.985 RESID 204 (H): HA 4.615 4.615 4.711 -0.096 RESID 204 (H): C 172.094 172.094 174.500 -2.406 RESID 204 (H): CA 59.189 59.189 56.597 2.592 RESID 204 (H): CB 32.953 32.953 31.493 1.460 RESID 204 (H): H 8.599 8.599 7.510 1.089 RESID 205 (Y): N 111.784 111.784 114.780 -2.996 RESID 205 (Y): HA 4.324 4.324 4.629 -0.305 RESID 205 (Y): C 173.274 173.274 173.427 -0.153 RESID 205 (Y): CA 56.395 56.395 59.120 -2.725 RESID 205 (Y): CB 39.387 39.387 39.992 -0.605 RESID 205 (Y): H 7.208 7.208 8.093 -0.885 RESID 206 (D): N 116.772 116.772 119.440 -2.668 RESID 206 (D): HA 4.045 4.045 4.540 -0.495 RESID 206 (D): C 175.574 175.574 174.421 1.153 RESID 206 (D): CA 56.411 56.411 54.813 1.598 RESID 206 (D): CB 40.246 40.246 41.387 -1.141 RESID 206 (D): H 8.291 8.291 6.883 1.408 RESID 207 (C): N 126.400 126.400 125.075 1.325 RESID 207 (C): HA 4.706 4.706 4.756 -0.050 RESID 207 (C): C 172.727 172.727 175.041 -2.314 RESID 207 (C): CA 57.875 57.875 58.203 -0.328 RESID 207 (C): CB 26.980 26.980 27.449 -0.469 RESID 207 (C): H 7.526 7.526 8.644 -1.118 RESID 208 (G): N 113.539 113.539 114.704 -1.165 RESID 208 (G): C 173.758 173.758 174.660 -0.902 RESID 208 (G): CA 44.568 44.568 44.322 0.246 RESID 208 (G): H 8.431 8.431 8.142 0.289 RESID 209 (Y): N 116.781 116.781 119.248 -2.467 RESID 209 (Y): HA 4.023 4.023 4.328 -0.305 RESID 209 (Y): C 178.056 178.056 178.506 -0.450 RESID 209 (Y): CA 65.058 65.058 61.406 3.652 RESID 209 (Y): CB 38.130 38.130 38.276 -0.146 RESID 209 (Y): H 8.405 8.405 9.013 -0.608 RESID 210 (E): N 120.275 120.275 119.682 0.593 RESID 210 (E): HA 4.097 4.097 4.115 -0.018 RESID 210 (E): C 179.035 179.035 179.231 -0.196 RESID 210 (E): CA 60.149 60.149 59.168 0.981 RESID 210 (E): CB 28.289 28.289 29.496 -1.207 RESID 210 (E): H 8.942 8.942 8.785 0.157 RESID 211 (M): N 120.785 120.785 119.912 0.873 RESID 211 (M): HA 4.277 4.277 4.223 0.055 RESID 211 (M): C 177.394 177.394 177.519 -0.125 RESID 211 (M): CA 57.341 57.341 58.536 -1.195 RESID 211 (M): CB 31.808 31.808 32.494 -0.686 RESID 211 (M): H 7.990 7.990 8.244 -0.254 RESID 212 (H): N 120.037 120.037 118.727 1.310 RESID 212 (H): HA 4.051 4.051 4.137 -0.086 RESID 212 (H): C 177.878 177.878 177.635 0.243 RESID 212 (H): CA 59.447 59.447 59.140 0.307 RESID 212 (H): CB 33.661 33.661 30.380 3.281 RESID 212 (H): H 8.664 8.664 8.790 -0.126 RESID 213 (T): N 107.355 107.355 112.595 -5.240 RESID 213 (T): HA 3.758 3.758 4.045 -0.287 RESID 213 (T): C 175.832 175.832 175.835 -0.003 RESID 213 (T): CA 65.631 65.631 66.106 -0.475 RESID 213 (T): CB 68.547 68.547 68.800 -0.253 RESID 213 (T): H 8.342 8.342 7.758 0.584 RESID 214 (C): N 122.636 122.636 122.546 0.090 RESID 214 (C): HA 4.028 4.028 4.174 -0.146 RESID 214 (C): C 177.653 177.653 177.173 0.480 RESID 214 (C): CA 60.545 60.545 63.196 -2.651 RESID 214 (C): CB 36.093 36.093 26.387 9.707 RESID 214 (C): H 7.295 7.295 7.649 -0.354 RESID 215 (L): N 122.021 122.021 120.012 2.009 RESID 215 (L): HA 3.478 3.478 4.422 -0.944 RESID 215 (L): C 176.567 176.567 178.961 -2.394 RESID 215 (L): CA 57.666 57.666 57.922 -0.256 RESID 215 (L): CB 41.068 41.068 40.386 0.682 RESID 215 (L): H 8.163 8.163 8.168 -0.005 RESID 216 (G): N 101.954 101.954 107.420 -5.466 RESID 216 (G): C 174.545 174.545 176.271 -1.726 RESID 216 (G): CA 47.531 47.531 47.316 0.215 RESID 216 (G): H 8.061 8.061 7.806 0.255 RESID 217 (E): N 115.494 115.494 121.726 -6.232 RESID 217 (E): HA 4.022 4.022 4.237 -0.215 RESID 217 (E): C 180.055 180.055 178.942 1.113 RESID 217 (E): CA 58.558 58.558 58.554 0.004 RESID 217 (E): CB 28.982 28.982 29.533 -0.551 RESID 217 (E): H 7.665 7.665 8.077 -0.412 RESID 218 (M): N 123.559 123.559 116.380 7.179 RESID 218 (M): HA 4.108 4.108 4.229 -0.121 RESID 218 (M): C 179.022 179.022 177.769 1.253 RESID 218 (M): CA 58.294 58.294 55.698 2.596 RESID 218 (M): CB 31.858 31.858 31.507 0.351 RESID 218 (M): H 7.695 7.695 7.814 -0.119 RESID 219 (Y): N 115.943 115.943 119.479 -3.536 RESID 219 (Y): HA 4.210 4.210 4.286 -0.076 RESID 219 (Y): C 176.345 176.345 177.704 -1.359 RESID 219 (Y): CA 56.844 56.844 60.531 -3.687 RESID 219 (Y): CB 36.205 36.205 39.099 -2.894 RESID 219 (Y): H 7.647 7.647 7.776 -0.129 RESID 220 (V): N 109.492 109.492 114.098 -4.606 RESID 220 (V): HA 3.992 3.992 3.991 0.001 RESID 220 (V): C 176.069 176.069 176.886 -0.817 RESID 220 (V): CA 62.230 62.230 64.994 -2.764 RESID 220 (V): CB 32.986 32.986 31.768 1.218 RESID 220 (V): H 6.867 6.867 7.627 -0.760 RESID 221 (S): N 115.769 115.769 114.963 0.806 RESID 221 (S): HA 4.342 4.342 4.398 -0.056 RESID 221 (S): C 174.451 174.451 174.804 -0.353 RESID 221 (S): CA 60.195 60.195 59.831 0.364 RESID 221 (S): CB 63.468 63.468 64.107 -0.639 RESID 221 (S): H 8.324 8.324 7.847 0.477 RESID 222 (D): N 122.593 122.593 122.572 0.021 RESID 222 (D): HA 4.947 4.947 4.649 0.298 RESID 222 (D): C 176.099 176.099 176.355 -0.256 RESID 222 (D): CA 52.671 52.671 54.757 -2.086 RESID 222 (D): CB 41.530 41.530 41.051 0.479 RESID 222 (D): H 8.445 8.445 7.630 0.815 RESID 223 (E): N 124.517 124.517 127.195 -2.678 RESID 223 (E): HA 4.356 4.356 4.086 0.270 RESID 223 (E): C 177.551 177.551 178.439 -0.888 RESID 223 (E): CA 58.612 58.612 59.013 -0.401 RESID 223 (E): CB 29.295 29.295 29.869 -0.574 RESID 223 (E): H 8.871 8.871 8.942 -0.071 RESID 224 (R): N 117.891 117.891 119.204 -1.313 RESID 224 (R): HA 4.082 4.082 4.164 -0.082 RESID 224 (R): C 181.141 181.141 178.587 2.554 RESID 224 (R): CA 58.545 58.545 59.360 -0.815 RESID 224 (R): CB 30.732 30.732 29.840 0.892 RESID 224 (R): H 8.447 8.447 8.552 -0.105 RESID 225 (F): N 117.513 117.513 117.140 0.373 RESID 225 (F): HA 4.057 4.057 4.337 -0.280 RESID 225 (F): C 178.185 178.185 177.804 0.381 RESID 225 (F): CA 61.886 61.886 61.306 0.580 RESID 225 (F): CB 39.646 39.646 38.376 1.270 RESID 225 (F): H 7.735 7.735 7.864 -0.129 RESID 226 (T): N 116.397 116.397 115.918 0.479 RESID 226 (T): HA 3.690 3.690 3.941 -0.251 RESID 226 (T): C 176.108 176.108 176.527 -0.419 RESID 226 (T): CA 67.219 67.219 66.892 0.327 RESID 226 (T): CB 68.688 68.688 68.205 0.483 RESID 226 (T): H 8.417 8.417 7.982 0.435 RESID 227 (R): N 116.543 116.543 121.143 -4.600 RESID 227 (R): HA 3.964 3.964 4.288 -0.324 RESID 227 (R): C 178.922 178.922 178.724 0.198 RESID 227 (R): CA 59.353 59.353 59.243 0.110 RESID 227 (R): CB 30.354 30.354 29.855 0.499 RESID 227 (R): H 8.282 8.282 8.408 -0.126 RESID 228 (N): N 116.790 116.790 116.811 -0.021 RESID 228 (N): HA 4.576 4.576 4.547 0.029 RESID 228 (N): C 177.740 177.740 177.239 0.501 RESID 228 (N): CA 55.458 55.458 55.463 -0.005 RESID 228 (N): CB 38.157 38.157 38.616 -0.459 RESID 228 (N): H 7.091 7.091 7.571 -0.480 RESID 229 (I): N 122.473 122.473 118.866 3.607 RESID 229 (I): HA 3.814 3.814 3.894 -0.080 RESID 229 (I): C 178.549 178.549 177.702 0.847 RESID 229 (I): CA 65.132 65.132 64.541 0.591 RESID 229 (I): CB 39.627 39.627 38.474 1.153 RESID 229 (I): H 8.470 8.470 8.340 0.130 RESID 230 (D): N 118.965 118.965 120.508 -1.543 RESID 230 (D): HA 4.660 4.660 4.581 0.079 RESID 230 (D): C 177.426 177.426 178.055 -0.629 RESID 230 (D): CA 55.758 55.758 55.698 0.060 RESID 230 (D): CB 39.019 39.019 39.534 -0.515 RESID 230 (D): H 9.061 9.061 8.905 0.156 RESID 231 (A): N 123.431 123.431 122.494 0.937 RESID 231 (A): HA 4.045 4.045 3.965 0.080 RESID 231 (A): C 179.506 179.506 178.463 1.043 RESID 231 (A): CA 54.896 54.896 54.601 0.295 RESID 231 (A): CB 18.258 18.258 18.043 0.215 RESID 231 (A): H 7.099 7.099 7.588 -0.489 RESID 232 (A): N 115.904 115.904 118.965 -3.061 RESID 232 (A): HA 4.188 4.188 4.248 -0.060 RESID 232 (A): C 178.168 178.168 176.984 1.184 RESID 232 (A): CA 53.726 53.726 52.841 0.885 RESID 232 (A): CB 19.726 19.726 19.936 -0.210 RESID 232 (A): H 7.467 7.467 7.860 -0.393 RESID 233 (K): N 116.443 116.443 115.380 1.063 RESID 233 (K): HA 4.457 4.457 4.602 -0.145 RESID 233 (K): CA 54.429 54.429 53.588 0.841 RESID 233 (K): CB 34.938 34.938 32.768 2.170 RESID 233 (K): H 6.702 6.702 8.069 -1.367 RESID 234 (P): HA 4.283 4.283 4.469 -0.186 RESID 234 (P): C 177.388 177.388 177.539 -0.151 RESID 234 (P): CA 64.155 64.155 63.223 0.932 RESID 234 (P): CB 31.775 31.775 31.816 -0.041 RESID 235 (G): N 112.598 112.598 112.394 0.204 RESID 235 (G): C 174.838 174.838 175.904 -1.066 RESID 235 (G): CA 45.122 45.122 45.268 -0.146 RESID 235 (G): H 8.726 8.726 8.642 0.084 RESID 236 (L): N 126.543 126.543 120.242 6.301 RESID 236 (L): HA 4.264 4.264 4.121 0.143 RESID 236 (L): C 177.274 177.274 177.931 -0.657 RESID 236 (L): CA 58.013 58.013 58.227 -0.214 RESID 236 (L): CB 41.669 41.669 41.092 0.577 RESID 236 (L): H 7.921 7.921 7.275 0.646 RESID 237 (A): N 125.981 125.981 120.899 5.082 RESID 237 (A): HA 3.773 3.773 4.099 -0.326 RESID 237 (A): C 179.070 179.070 179.219 -0.149 RESID 237 (A): CA 56.547 56.547 54.921 1.626 RESID 237 (A): CB 18.088 18.088 17.925 0.163 RESID 237 (A): H 10.961 10.961 8.463 2.498 RESID 238 (A): N 118.198 118.198 121.652 -3.454 RESID 238 (A): HA 3.790 3.790 4.191 -0.401 RESID 238 (A): C 178.912 178.912 179.439 -0.527 RESID 238 (A): CA 54.698 54.698 54.669 0.029 RESID 238 (A): CB 17.646 17.646 18.295 -0.649 RESID 238 (A): H 8.188 8.188 7.697 0.491 RESID 239 (Y): N 121.129 121.129 120.195 0.934 RESID 239 (Y): HA 4.073 4.073 4.436 -0.363 RESID 239 (Y): C 177.760 177.760 177.591 0.169 RESID 239 (Y): CA 62.241 62.241 61.907 0.334 RESID 239 (Y): CB 39.925 39.925 38.898 1.027 RESID 239 (Y): H 7.938 7.938 7.989 -0.051 RESID 240 (M): N 116.413 116.413 117.523 -1.110 RESID 240 (M): HA 3.288 3.288 4.309 -1.021 RESID 240 (M): C 177.911 177.911 178.017 -0.106 RESID 240 (M): CA 60.402 60.402 59.459 0.943 RESID 240 (M): CB 33.193 33.193 32.445 0.748 RESID 240 (M): H 9.197 9.197 8.600 0.597 RESID 241 (R): N 118.336 118.336 121.387 -3.051 RESID 241 (R): HA 3.386 3.386 3.876 -0.490 RESID 241 (R): C 178.167 178.167 178.006 0.161 RESID 241 (R): CA 60.834 60.834 59.822 1.012 RESID 241 (R): CB 28.264 28.264 29.970 -1.706 RESID 241 (R): H 8.562 8.562 7.929 0.633 RESID 242 (D): N 119.202 119.202 117.969 1.233 RESID 242 (D): HA 4.166 4.166 4.366 -0.200 RESID 242 (D): C 178.740 178.740 178.034 0.706 RESID 242 (D): CA 57.579 57.579 57.087 0.492 RESID 242 (D): CB 39.929 39.929 39.780 0.149 RESID 242 (D): H 8.011 8.011 7.848 0.163 RESID 243 (A): N 127.170 127.170 123.147 4.023 RESID 243 (A): HA 4.418 4.418 4.133 0.285 RESID 243 (A): C 179.897 179.897 180.049 -0.152 RESID 243 (A): CA 55.028 55.028 54.687 0.341 RESID 243 (A): CB 19.197 19.197 18.553 0.644 RESID 243 (A): H 8.633 8.633 7.398 1.235 RESID 244 (I): N 120.743 120.743 118.982 1.761 RESID 244 (I): HA 3.568 3.568 3.659 -0.091 RESID 244 (I): C 179.650 179.650 177.760 1.890 RESID 244 (I): CA 65.853 65.853 65.073 0.780 RESID 244 (I): CB 37.636 37.636 37.801 -0.165 RESID 244 (I): H 8.948 8.948 8.362 0.586 RESID 245 (L): N 121.766 121.766 122.368 -0.602 RESID 245 (L): HA 4.010 4.010 3.935 0.075 RESID 245 (L): C 179.141 179.141 178.750 0.391 RESID 245 (L): CA 58.606 58.606 57.577 1.029 RESID 245 (L): CB 41.110 41.110 40.844 0.266 RESID 245 (L): H 8.359 8.359 8.473 -0.114 RESID 246 (A): N 121.188 121.188 120.300 0.888 RESID 246 (A): HA 4.091 4.091 3.897 0.194 RESID 246 (A): C 180.846 180.846 179.477 1.369 RESID 246 (A): CA 55.339 55.339 55.252 0.087 RESID 246 (A): CB 17.063 17.063 18.148 -1.085 RESID 246 (A): H 8.105 8.105 8.534 -0.429 RESID 247 (N): N 117.308 117.308 117.652 -0.344 RESID 247 (N): HA 4.592 4.592 4.488 0.104 RESID 247 (N): C 177.222 177.222 177.221 0.001 RESID 247 (N): CA 56.445 56.445 55.991 0.454 RESID 247 (N): CB 40.427 40.427 38.551 1.876 RESID 247 (N): H 8.973 8.973 7.947 1.026 RESID 248 (A): N 124.315 124.315 120.211 4.104 RESID 248 (A): HA 3.865 3.865 4.070 -0.205 RESID 248 (A): C 180.895 180.895 179.503 1.392 RESID 248 (A): CA 55.902 55.902 54.703 1.199 RESID 248 (A): CB 18.237 18.237 18.457 -0.220 RESID 248 (A): H 8.393 8.393 8.158 0.235 RESID 249 (V): N 120.298 120.298 119.047 1.251 RESID 249 (V): HA 3.583 3.583 3.683 -0.100 RESID 249 (V): C 179.533 179.533 177.782 1.751 RESID 249 (V): CA 66.708 66.708 65.726 0.982 RESID 249 (V): CB 31.434 31.434 31.643 -0.209 RESID 249 (V): H 8.168 8.168 7.697 0.471 RESID 250 (R): N 116.524 116.524 116.173 0.351 RESID 250 (R): HA 4.278 4.278 4.051 0.227 RESID 250 (R): C 176.257 176.257 177.451 -1.194 RESID 250 (R): CA 58.005 58.005 57.667 0.338 RESID 250 (R): CB 28.896 28.896 29.187 -0.291 RESID 250 (R): H 7.570 7.570 7.742 -0.172 RESID 251 (H): N 115.958 115.958 114.756 1.202 RESID 251 (H): HA 4.495 4.495 4.654 -0.159 RESID 251 (H): C 173.281 173.281 175.654 -2.373 RESID 251 (H): CA 56.690 56.690 55.833 0.857 RESID 251 (H): CB 28.790 28.790 30.589 -1.799 RESID 251 (H): H 7.196 7.196 7.555 -0.359 RESID 252 (T): N 118.184 118.184 120.096 -1.912 RESID 252 (T): HA 4.519 4.519 4.154 0.365 RESID 252 (T): CA 60.772 60.772 62.427 -1.655 RESID 252 (T): CB 70.092 70.092 69.050 1.042 RESID 252 (T): H 7.467 7.467 7.835 -0.368 N HA C CA CB H RESID 113 (N): 5.818 0.308 0.368 -0.008 -1.177 0.601 RESID 114 (L): 0.365 0.255 0.655 -0.052 2.052 0.022 RESID 115 (T): 1.211 -0.038 ----- 1.313 -1.353 1.045 RESID 116 (P): ----- -0.010 0.583 0.630 -0.179 ----- RESID 117 (E): 0.639 -0.067 0.319 0.825 -0.206 -0.101 RESID 118 (E): 0.563 -0.142 -0.590 0.053 2.870 -0.605 RESID 119 (K): -1.656 -0.584 -1.383 1.581 0.638 0.282 RESID 120 (F): -3.387 0.271 2.201 -0.478 -0.524 0.090 RESID 121 (E): 0.927 -0.081 -0.715 0.489 -0.054 -0.234 RESID 122 (V): -3.065 -0.172 -0.064 0.094 1.129 -0.468 RESID 123 (F): -2.845 0.023 1.123 -1.017 1.169 0.123 RESID 124 (G): 4.219 ----- 0.012 0.960 ----- 0.253 RESID 125 (D): 3.441 -0.269 1.777 0.406 0.184 0.570 RESID 126 (F): 0.454 -0.254 0.027 0.361 -1.468 -0.138 RESID 127 (D): -2.402 -0.073 ----- -2.238 -0.384 -0.345 RESID 128 (P): ----- 0.639 -0.323 0.802 2.378 ----- RESID 129 (D): -1.074 0.225 0.199 -0.285 1.136 -1.144 RESID 130 (Q): -0.684 -0.047 ----- -0.674 -0.807 -0.915 RESID 131 (Y): 1.754 0.263 0.502 -0.170 1.955 -0.328 RESID 132 (E): -0.968 -0.050 0.018 1.229 0.821 -0.306 RESID 133 (E): -2.172 -0.187 0.143 0.880 -0.353 0.016 RESID 134 (E): 2.552 -0.174 -0.689 -0.078 -0.297 -0.739 RESID 135 (V): 0.214 0.202 -0.005 -0.247 0.070 0.997 RESID 136 (R): 0.076 0.137 ----- 0.908 1.012 0.184 RESID 137 (E): 0.198 -0.363 0.425 0.536 -0.013 0.878 RESID 138 (R): -1.766 -0.662 ----- 0.662 -0.025 0.350 RESID 139 (W): -0.509 -0.530 -1.085 -0.937 1.904 -0.597 RESID 140 (G): 4.259 ----- -1.463 0.160 ----- -0.593 RESID 141 (N): 0.137 0.196 1.427 -0.733 -1.760 -0.152 RESID 142 (T): -3.516 0.341 1.406 -0.560 3.965 -0.075 RESID 143 (D): -1.964 -0.001 0.981 1.664 -0.238 0.401 RESID 144 (A): -2.677 0.309 0.248 0.858 1.200 0.179 RESID 145 (Y): -2.191 0.102 0.301 1.572 2.169 0.030 RESID 146 (R): 1.443 0.093 1.216 0.292 0.014 -0.551 RESID 147 (Q): 0.622 0.090 0.455 0.657 0.156 0.681 RESID 148 (S): -0.747 0.305 1.813 0.411 -0.216 0.354 RESID 149 (K): 1.768 0.069 ----- -0.226 -0.583 0.383 RESID 150 (E): -1.692 0.022 -0.099 -0.033 0.322 -0.241 RESID 151 (K): 3.567 -0.487 0.209 1.065 0.625 0.067 RESID 152 (T): -5.635 -0.967 1.784 0.902 1.588 -0.062 RESID 153 (A): -0.744 0.032 0.189 0.545 0.344 -0.512 RESID 154 (S): -4.845 0.032 0.161 0.120 0.159 -0.474 RESID 155 (Y): -0.328 0.952 1.927 -4.646 -1.696 -0.981 RESID 156 (T): 3.126 0.125 0.500 1.302 0.430 2.067 RESID 157 (K): -0.853 -0.160 -1.286 0.949 -0.279 0.327 RESID 158 (E): -1.619 -0.002 0.937 0.869 0.288 0.265 RESID 159 (D): -1.531 -0.046 -1.193 0.348 0.424 -0.282 RESID 160 (W): -2.539 -0.037 0.025 1.909 0.049 0.168 RESID 161 (Q): -0.912 -0.018 -1.179 -0.497 0.560 -0.017 RESID 162 (R): 1.795 -0.051 0.038 1.276 -0.463 -0.271 RESID 163 (I): -0.284 -0.727 0.731 0.900 0.572 0.674 RESID 164 (Q): 3.481 0.215 0.018 -0.507 1.273 0.670 RESID 165 (D): 0.344 -0.046 1.346 0.793 -0.908 1.215 RESID 166 (E): 1.642 -0.044 1.003 0.389 -0.143 0.431 RESID 167 (A): 0.902 0.349 1.640 0.073 -0.394 -0.183 RESID 168 (D): 1.334 0.141 0.146 -0.119 -0.128 0.368 RESID 169 (E): 1.027 0.015 0.337 0.784 -0.459 0.564 RESID 170 (L): 1.871 0.164 0.675 0.378 0.138 0.366 RESID 171 (T): 5.530 0.090 -0.732 2.403 0.353 1.221 RESID 172 (R): -2.646 -0.047 0.674 1.597 0.962 0.606 RESID 173 (R): 1.298 -0.099 -3.401 0.506 1.080 0.235 RESID 174 (F): -1.383 0.056 -0.102 2.639 2.198 0.277 RESID 175 (V): 0.198 -0.224 -1.226 1.065 0.811 0.102 RESID 176 (A): -0.882 -0.106 1.773 0.231 -0.655 -0.528 RESID 177 (L): 4.265 -0.298 -0.584 1.706 0.015 0.130 RESID 178 (M): 0.064 -0.269 3.319 1.807 1.973 0.215 RESID 179 (D): 2.493 0.038 -0.760 0.182 -0.618 1.201 RESID 180 (A): 1.007 0.172 -0.295 -0.465 -0.142 0.219 RESID 181 (G): 0.350 ----- 1.237 0.757 ----- 0.081 RESID 182 (E): -0.588 -0.074 ----- 0.990 -0.959 0.187 RESID 183 (P): ----- 0.241 0.585 -0.103 0.818 ----- RESID 184 (A): 2.287 -0.187 -3.558 0.575 1.740 0.601 RESID 185 (D): -5.159 -0.056 0.936 -1.621 -0.089 -0.700 RESID 186 (S): -2.173 -0.143 -1.374 0.269 0.552 0.237 RESID 187 (E): -2.204 -0.344 -0.606 1.150 0.086 0.273 RESID 188 (G): -4.402 ----- 1.194 0.481 ----- 0.419 RESID 189 (A): 1.388 0.220 0.506 0.830 -0.224 -0.211 RESID 190 (M): -0.568 0.052 0.664 1.754 1.288 -0.121 RESID 191 (D): -1.130 -0.079 0.015 -1.010 -1.053 0.490 RESID 192 (A): 1.822 -0.078 -0.177 -0.080 -1.889 -0.108 RESID 193 (A): -0.741 -0.028 -0.233 0.426 0.183 0.988 RESID 194 (E): 2.915 0.357 0.311 -0.275 -1.504 0.548 RESID 195 (D): 1.221 -0.005 1.685 0.450 -1.371 -0.087 RESID 196 (H): 4.469 -0.132 0.328 2.803 0.945 0.398 RESID 197 (R): 3.247 -0.008 0.543 0.653 0.390 -0.202 RESID 198 (Q): -2.942 -0.209 0.545 -0.058 -0.383 0.344 RESID 199 (G): 0.962 ----- 0.134 0.545 ----- 0.152 RESID 200 (I): 1.667 -0.380 1.107 4.366 -0.908 -0.130 RESID 201 (A): -3.137 1.054 0.668 -1.920 -0.053 -0.505 RESID 202 (R): 1.784 -0.218 1.361 1.476 1.351 0.423 RESID 203 (N): -2.238 -0.175 4.678 0.221 0.971 0.270 RESID 204 (H): 4.985 -0.096 -2.406 2.592 1.460 1.089 RESID 205 (Y): -2.996 -0.305 -0.153 -2.725 -0.605 -0.885 RESID 206 (D): -2.668 -0.495 1.153 1.598 -1.141 1.408 RESID 207 (C): 1.325 -0.050 -2.314 -0.328 -0.469 -1.118 RESID 208 (G): -1.165 ----- -0.902 0.246 ----- 0.289 RESID 209 (Y): -2.467 -0.305 -0.450 3.652 -0.146 -0.608 RESID 210 (E): 0.593 -0.018 -0.196 0.981 -1.207 0.157 RESID 211 (M): 0.873 0.055 -0.125 -1.195 -0.686 -0.254 RESID 212 (H): 1.310 -0.086 0.243 0.307 3.281 -0.126 RESID 213 (T): -5.240 -0.287 -0.003 -0.475 -0.253 0.584 RESID 214 (C): 0.090 -0.146 0.480 -2.651 9.707 -0.354 RESID 215 (L): 2.009 -0.944 -2.394 -0.256 0.682 -0.005 RESID 216 (G): -5.466 ----- -1.726 0.215 ----- 0.255 RESID 217 (E): -6.232 -0.215 1.113 0.004 -0.551 -0.412 RESID 218 (M): 7.179 -0.121 1.253 2.596 0.351 -0.119 RESID 219 (Y): -3.536 -0.076 -1.359 -3.687 -2.894 -0.129 RESID 220 (V): -4.606 0.001 -0.817 -2.764 1.218 -0.760 RESID 221 (S): 0.806 -0.056 -0.353 0.364 -0.639 0.477 RESID 222 (D): 0.021 0.298 -0.256 -2.086 0.479 0.815 RESID 223 (E): -2.678 0.270 -0.888 -0.401 -0.574 -0.071 RESID 224 (R): -1.313 -0.082 2.554 -0.815 0.892 -0.105 RESID 225 (F): 0.373 -0.280 0.381 0.580 1.270 -0.129 RESID 226 (T): 0.479 -0.251 -0.419 0.327 0.483 0.435 RESID 227 (R): -4.600 -0.324 0.198 0.110 0.499 -0.126 RESID 228 (N): -0.021 0.029 0.501 -0.005 -0.459 -0.480 RESID 229 (I): 3.607 -0.080 0.847 0.591 1.153 0.130 RESID 230 (D): -1.543 0.079 -0.629 0.060 -0.515 0.156 RESID 231 (A): 0.937 0.080 1.043 0.295 0.215 -0.489 RESID 232 (A): -3.061 -0.060 1.184 0.885 -0.210 -0.393 RESID 233 (K): 1.063 -0.145 ----- 0.841 2.170 -1.367 RESID 234 (P): ----- -0.186 -0.151 0.932 -0.041 ----- RESID 235 (G): 0.204 ----- -1.066 -0.146 ----- 0.084 RESID 236 (L): 6.301 0.143 -0.657 -0.214 0.577 0.646 RESID 237 (A): 5.082 -0.326 -0.149 1.626 0.163 2.498 RESID 238 (A): -3.454 -0.401 -0.527 0.029 -0.649 0.491 RESID 239 (Y): 0.934 -0.363 0.169 0.334 1.027 -0.051 RESID 240 (M): -1.110 -1.021 -0.106 0.943 0.748 0.597 RESID 241 (R): -3.051 -0.490 0.161 1.012 -1.706 0.633 RESID 242 (D): 1.233 -0.200 0.706 0.492 0.149 0.163 RESID 243 (A): 4.023 0.285 -0.152 0.341 0.644 1.235 RESID 244 (I): 1.761 -0.091 1.890 0.780 -0.165 0.586 RESID 245 (L): -0.602 0.075 0.391 1.029 0.266 -0.114 RESID 246 (A): 0.888 0.194 1.369 0.087 -1.085 -0.429 RESID 247 (N): -0.344 0.104 0.001 0.454 1.876 1.026 RESID 248 (A): 4.104 -0.205 1.392 1.199 -0.220 0.235 RESID 249 (V): 1.251 -0.100 1.751 0.982 -0.209 0.471 RESID 250 (R): 0.351 0.227 -1.194 0.338 -0.291 -0.172 RESID 251 (H): 1.202 -0.159 -2.373 0.857 -1.799 -0.359 RESID 252 (T): -1.912 0.365 ----- -1.655 1.042 -0.368 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 137 Average Difference: 0.002 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 149 Average Difference: 0.045 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 132 Average Difference: -0.186 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 141 Average Difference: -0.350 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 133 Average Difference: -0.284 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 137 Average Difference: -0.131 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 117.215 4.167 RESID 112 (I): HA 4.297 4.297 4.621 -0.324 RESID 112 (I): C 176.222 176.222 175.561 0.661 RESID 112 (I): CA 62.092 62.092 62.639 -0.547 RESID 112 (I): CB 38.688 38.688 38.270 0.418 RESID 112 (I): H 9.698 9.698 8.264 1.434 RESID 113 (N): N 124.163 124.163 116.381 7.782 RESID 113 (N): HA 4.811 4.811 4.417 0.394 RESID 113 (N): C 174.382 174.382 174.325 0.057 RESID 113 (N): CA 53.159 53.159 53.878 -0.719 RESID 113 (N): CB 37.067 37.067 37.625 -0.558 RESID 113 (N): H 8.908 8.908 8.577 0.331 RESID 114 (L): N 120.054 120.054 118.257 1.797 RESID 114 (L): HA 4.970 4.970 4.982 -0.012 RESID 114 (L): C 177.083 177.083 176.972 0.111 RESID 114 (L): CA 53.357 53.357 52.965 0.391 RESID 114 (L): CB 46.644 46.644 45.309 1.335 RESID 114 (L): H 7.755 7.755 7.677 0.078 RESID 115 (T): N 114.182 114.182 112.546 1.636 RESID 115 (T): HA 4.646 4.646 4.722 -0.076 RESID 115 (T): CA 60.734 60.734 59.152 1.582 RESID 115 (T): CB 67.912 67.912 69.107 -1.195 RESID 115 (T): H 9.290 9.290 8.364 0.926 RESID 116 (P): HA 4.127 4.127 4.111 0.016 RESID 116 (P): C 179.374 179.374 178.697 0.677 RESID 116 (P): CA 66.457 66.457 65.797 0.660 RESID 116 (P): CB 31.684 31.684 31.585 0.099 RESID 117 (E): N 117.008 117.008 116.818 0.190 RESID 117 (E): HA 4.114 4.114 4.216 -0.102 RESID 117 (E): C 179.571 179.571 178.976 0.595 RESID 117 (E): CA 60.454 60.454 59.281 1.173 RESID 117 (E): CB 28.894 28.894 28.654 0.240 RESID 117 (E): H 8.758 8.758 8.994 -0.236 RESID 118 (E): N 120.832 120.832 121.237 -0.405 RESID 118 (E): HA 4.057 4.057 4.147 -0.090 RESID 118 (E): C 178.541 178.541 179.030 -0.489 RESID 118 (E): CA 58.898 58.898 59.171 -0.273 RESID 118 (E): CB 31.761 31.761 29.693 2.068 RESID 118 (E): H 7.787 7.787 8.318 -0.531 RESID 119 (K): N 117.729 117.729 119.057 -1.328 RESID 119 (K): HA 3.849 3.849 4.202 -0.353 RESID 119 (K): C 178.013 178.013 178.885 -0.872 RESID 119 (K): CA 60.624 60.624 59.750 0.874 RESID 119 (K): CB 32.538 32.538 32.190 0.348 RESID 119 (K): H 8.802 8.802 8.373 0.429 RESID 120 (F): N 117.996 117.996 121.291 -3.295 RESID 120 (F): HA 4.629 4.629 4.750 -0.121 RESID 120 (F): C 178.739 178.739 177.661 1.078 RESID 120 (F): CA 60.474 60.474 59.847 0.627 RESID 120 (F): CB 38.940 38.940 39.527 -0.587 RESID 120 (F): H 7.942 7.942 7.854 0.088 RESID 121 (E): N 119.499 119.499 118.932 0.567 RESID 121 (E): HA 3.782 3.782 3.874 -0.092 RESID 121 (E): C 177.281 177.281 177.943 -0.662 RESID 121 (E): CA 59.438 59.438 58.933 0.505 RESID 121 (E): CB 29.843 29.843 29.738 0.105 RESID 121 (E): H 7.899 7.899 8.079 -0.180 RESID 122 (V): N 115.132 115.132 117.349 -2.217 RESID 122 (V): HA 3.708 3.708 3.869 -0.161 RESID 122 (V): C 177.123 177.123 177.071 0.052 RESID 122 (V): CA 65.126 65.126 64.773 0.353 RESID 122 (V): CB 33.312 33.312 32.452 0.860 RESID 122 (V): H 7.658 7.658 7.931 -0.273 RESID 123 (F): N 114.752 114.752 115.466 -0.714 RESID 123 (F): HA 4.553 4.553 4.740 -0.187 RESID 123 (F): C 177.798 177.798 176.504 1.294 RESID 123 (F): CA 58.306 58.306 58.351 -0.045 RESID 123 (F): CB 41.041 41.041 41.475 -0.434 RESID 123 (F): H 8.702 8.702 8.467 0.235 RESID 124 (G): N 112.030 112.030 108.528 3.502 RESID 124 (G): C 174.102 174.102 174.078 0.024 RESID 124 (G): CA 46.362 46.362 44.989 1.373 RESID 124 (G): H 8.048 8.048 8.173 -0.125 RESID 125 (D): N 124.486 124.486 123.632 0.854 RESID 125 (D): HA 4.609 4.609 4.744 -0.135 RESID 125 (D): C 175.962 175.962 174.968 0.994 RESID 125 (D): CA 54.791 54.791 53.659 1.132 RESID 125 (D): CB 40.793 40.793 39.355 1.438 RESID 125 (D): H 8.640 8.640 8.732 -0.092 RESID 126 (F): N 121.546 121.546 122.317 -0.771 RESID 126 (F): HA 4.396 4.396 4.648 -0.252 RESID 126 (F): C 173.028 173.028 173.125 -0.097 RESID 126 (F): CA 57.772 57.772 57.710 0.062 RESID 126 (F): CB 40.010 40.010 41.216 -1.206 RESID 126 (F): H 7.591 7.591 7.705 -0.114 RESID 127 (D): N 124.320 124.320 125.169 -0.849 RESID 127 (D): HA 4.693 4.693 4.493 0.200 RESID 127 (D): CA 48.616 48.616 50.173 -1.557 RESID 127 (D): CB 41.572 41.572 40.901 0.671 RESID 127 (D): H 7.679 7.679 8.101 -0.422 RESID 128 (P): HA 4.520 4.520 3.926 0.594 RESID 128 (P): C 177.155 177.155 178.111 -0.956 RESID 128 (P): CA 65.079 65.079 64.750 0.329 RESID 128 (P): CB 34.242 34.242 31.360 2.882 RESID 129 (D): N 115.890 115.890 115.059 0.831 RESID 129 (D): HA 4.374 4.374 4.275 0.099 RESID 129 (D): C 178.339 178.339 177.286 1.053 RESID 129 (D): CA 56.480 56.480 55.989 0.491 RESID 129 (D): CB 39.995 39.995 40.096 -0.102 RESID 129 (D): H 7.615 7.615 8.486 -0.871 RESID 130 (Q): N 118.538 118.538 117.278 1.260 RESID 130 (Q): HA 3.877 3.877 4.003 -0.126 RESID 130 (Q): CA 57.502 57.502 57.723 -0.221 RESID 130 (Q): CB 28.121 28.121 29.516 -1.395 RESID 130 (Q): H 7.154 7.154 7.646 -0.492 RESID 131 (Y): N 115.911 115.911 114.954 0.957 RESID 131 (Y): HA 4.952 4.952 5.136 -0.184 RESID 131 (Y): C 175.160 175.160 175.578 -0.418 RESID 131 (Y): CA 56.457 56.457 55.794 0.663 RESID 131 (Y): CB 40.053 40.053 38.254 1.799 RESID 131 (Y): H 7.611 7.611 8.328 -0.717 RESID 132 (E): N 120.510 120.510 121.693 -1.183 RESID 132 (E): HA 3.938 3.938 3.917 0.021 RESID 132 (E): C 178.404 178.404 178.544 -0.140 RESID 132 (E): CA 60.506 60.506 59.840 0.666 RESID 132 (E): CB 29.956 29.956 28.491 1.465 RESID 132 (E): H 7.159 7.159 7.925 -0.766 RESID 133 (E): N 118.442 118.442 120.827 -2.385 RESID 133 (E): HA 3.964 3.964 4.198 -0.234 RESID 133 (E): C 177.825 177.825 178.716 -0.891 RESID 133 (E): CA 59.421 59.421 58.597 0.824 RESID 133 (E): CB 28.626 28.626 29.157 -0.530 RESID 133 (E): H 8.608 8.608 8.642 -0.034 RESID 134 (E): N 122.120 122.120 120.057 2.063 RESID 134 (E): HA 3.952 3.952 4.142 -0.190 RESID 134 (E): C 177.954 177.954 178.848 -0.894 RESID 134 (E): CA 59.057 59.057 58.812 0.245 RESID 134 (E): CB 28.796 28.796 29.459 -0.663 RESID 134 (E): H 7.857 7.857 7.760 0.097 RESID 135 (V): N 118.460 118.460 118.872 -0.412 RESID 135 (V): HA 3.947 3.947 3.285 0.662 RESID 135 (V): C 177.808 177.808 177.234 0.574 RESID 135 (V): CA 65.765 65.765 66.478 -0.714 RESID 135 (V): CB 31.333 31.333 30.929 0.404 RESID 135 (V): H 8.369 8.369 8.072 0.297 RESID 136 (R): N 118.317 118.317 119.240 -0.923 RESID 136 (R): HA 4.027 4.027 3.899 0.128 RESID 136 (R): CA 59.477 59.477 59.145 0.332 RESID 136 (R): CB 30.067 30.067 29.144 0.923 RESID 136 (R): H 7.629 7.629 7.683 -0.054 RESID 137 (E): N 120.331 120.331 118.417 1.914 RESID 137 (E): HA 3.747 3.747 4.047 -0.300 RESID 137 (E): C 178.540 178.540 178.712 -0.172 RESID 137 (E): CA 59.310 59.310 58.801 0.509 RESID 137 (E): CB 29.509 29.509 29.098 0.411 RESID 137 (E): H 8.482 8.482 7.706 0.776 RESID 138 (R): N 115.408 115.408 118.388 -2.980 RESID 138 (R): HA 3.581 3.581 4.114 -0.533 RESID 138 (R): CA 58.661 58.661 57.721 0.940 RESID 138 (R): CB 29.937 29.937 30.061 -0.124 RESID 138 (R): H 8.169 8.169 7.603 0.566 RESID 139 (W): N 120.809 120.809 118.311 2.498 RESID 139 (W): HA 4.111 4.111 4.569 -0.458 RESID 139 (W): C 176.885 176.885 178.047 -1.162 RESID 139 (W): CA 58.168 58.168 56.997 1.171 RESID 139 (W): CB 31.739 31.739 29.758 1.982 RESID 139 (W): H 7.658 7.658 7.544 0.114 RESID 140 (G): N 111.272 111.272 107.061 4.211 RESID 140 (G): C 173.306 173.306 174.681 -1.375 RESID 140 (G): CA 46.476 46.476 46.424 0.052 RESID 140 (G): H 7.665 7.665 8.505 -0.840 RESID 141 (N): N 115.822 115.822 116.295 -0.473 RESID 141 (N): HA 5.053 5.053 4.810 0.243 RESID 141 (N): C 175.911 175.911 174.578 1.333 RESID 141 (N): CA 52.254 52.254 52.931 -0.676 RESID 141 (N): CB 38.247 38.247 39.714 -1.467 RESID 141 (N): H 8.319 8.319 8.512 -0.193 RESID 142 (T): N 109.991 109.991 113.383 -3.392 RESID 142 (T): HA 4.735 4.735 4.385 0.350 RESID 142 (T): C 175.718 175.718 173.925 1.793 RESID 142 (T): CA 61.005 61.005 62.711 -1.706 RESID 142 (T): CB 73.005 73.005 68.874 4.131 RESID 142 (T): H 7.936 7.936 7.984 -0.048 RESID 143 (D): N 124.210 124.210 126.996 -2.786 RESID 143 (D): HA 4.519 4.519 4.539 -0.020 RESID 143 (D): C 178.341 178.341 177.550 0.791 RESID 143 (D): CA 57.445 57.445 55.340 2.105 RESID 143 (D): CB 40.250 40.250 41.705 -1.455 RESID 143 (D): H 9.115 9.115 8.685 0.430 RESID 144 (A): N 121.107 121.107 123.411 -2.304 RESID 144 (A): HA 3.860 3.860 3.818 0.042 RESID 144 (A): C 178.825 178.825 178.337 0.488 RESID 144 (A): CA 54.980 54.980 54.674 0.306 RESID 144 (A): CB 18.055 18.055 17.095 0.960 RESID 144 (A): H 8.303 8.303 8.406 -0.103 RESID 145 (Y): N 117.321 117.321 119.480 -2.159 RESID 145 (Y): HA 4.206 4.206 4.196 0.010 RESID 145 (Y): C 177.475 177.475 177.293 0.182 RESID 145 (Y): CA 62.440 62.440 60.830 1.610 RESID 145 (Y): CB 40.172 40.172 38.240 1.931 RESID 145 (Y): H 8.063 8.063 8.052 0.011 RESID 146 (R): N 119.816 119.816 119.065 0.751 RESID 146 (R): HA 3.909 3.909 3.973 -0.064 RESID 146 (R): C 179.507 179.507 178.220 1.287 RESID 146 (R): CA 60.249 60.249 60.200 0.049 RESID 146 (R): CB 30.035 30.035 30.071 -0.036 RESID 146 (R): H 7.935 7.935 8.360 -0.425 RESID 147 (Q): N 118.389 118.389 117.312 1.077 RESID 147 (Q): HA 4.099 4.099 4.387 -0.288 RESID 147 (Q): C 178.835 178.835 178.296 0.539 RESID 147 (Q): CA 59.207 59.207 58.282 0.925 RESID 147 (Q): CB 28.656 28.656 27.943 0.713 RESID 147 (Q): H 8.857 8.857 7.753 1.104 RESID 148 (S): N 115.484 115.484 117.957 -2.473 RESID 148 (S): HA 4.913 4.913 4.623 0.290 RESID 148 (S): C 177.897 177.897 176.170 1.727 RESID 148 (S): CA 61.479 61.479 61.438 0.041 RESID 148 (S): CB 63.374 63.374 63.560 -0.186 RESID 148 (S): H 8.564 8.564 8.721 -0.157 RESID 149 (K): N 122.355 122.355 120.810 1.545 RESID 149 (K): HA 3.951 3.951 3.949 0.002 RESID 149 (K): CA 58.368 58.368 58.564 -0.196 RESID 149 (K): CB 31.243 31.243 31.652 -0.409 RESID 149 (K): H 8.328 8.328 7.932 0.396 RESID 150 (E): N 117.410 117.410 119.743 -2.333 RESID 150 (E): HA 4.071 4.071 4.089 -0.018 RESID 150 (E): C 178.835 178.835 178.375 0.460 RESID 150 (E): CA 58.791 58.791 58.997 -0.206 RESID 150 (E): CB 29.768 29.768 29.472 0.296 RESID 150 (E): H 7.364 7.364 7.789 -0.425 RESID 151 (K): N 119.018 119.018 116.371 2.647 RESID 151 (K): HA 3.851 3.851 4.326 -0.475 RESID 151 (K): C 178.753 178.753 178.475 0.278 RESID 151 (K): CA 59.454 59.454 58.364 1.090 RESID 151 (K): CB 33.102 33.102 33.094 0.008 RESID 151 (K): H 8.331 8.331 7.560 0.771 RESID 152 (T): N 105.346 105.346 111.754 -6.408 RESID 152 (T): HA 2.723 2.723 3.453 -0.730 RESID 152 (T): C 177.232 177.232 175.089 2.143 RESID 152 (T): CA 63.005 63.005 62.064 0.941 RESID 152 (T): CB 70.232 70.232 67.856 2.376 RESID 152 (T): H 8.292 8.292 7.835 0.457 RESID 153 (A): N 123.929 123.929 124.552 -0.623 RESID 153 (A): HA 4.179 4.179 4.068 0.111 RESID 153 (A): C 178.773 178.773 179.255 -0.482 RESID 153 (A): CA 55.167 55.167 54.933 0.234 RESID 153 (A): CB 18.583 18.583 18.214 0.369 RESID 153 (A): H 7.126 7.126 7.563 -0.437 RESID 154 (S): N 108.332 108.332 111.849 -3.517 RESID 154 (S): HA 4.620 4.620 4.514 0.106 RESID 154 (S): C 174.986 174.986 174.188 0.798 RESID 154 (S): CA 57.658 57.658 56.775 0.883 RESID 154 (S): CB 63.980 63.980 63.466 0.514 RESID 154 (S): H 7.540 7.540 7.835 -0.295 RESID 155 (Y): N 121.672 121.672 122.119 -0.447 RESID 155 (Y): HA 5.090 5.090 4.096 0.994 RESID 155 (Y): C 177.896 177.896 175.753 2.143 RESID 155 (Y): CA 54.515 54.515 58.761 -4.246 RESID 155 (Y): CB 36.615 36.615 38.252 -1.637 RESID 155 (Y): H 7.296 7.296 7.539 -0.243 RESID 156 (T): N 115.893 115.893 111.358 4.535 RESID 156 (T): HA 4.886 4.886 4.676 0.210 RESID 156 (T): C 175.990 175.990 175.756 0.234 RESID 156 (T): CA 60.033 60.033 59.256 0.777 RESID 156 (T): CB 72.192 72.192 71.852 0.340 RESID 156 (T): H 9.791 9.791 7.664 2.127 RESID 157 (K): N 121.169 121.169 121.935 -0.766 RESID 157 (K): HA 3.959 3.959 4.229 -0.270 RESID 157 (K): C 177.139 177.139 178.091 -0.952 RESID 157 (K): CA 61.705 61.705 60.722 0.983 RESID 157 (K): CB 32.128 32.128 32.542 -0.414 RESID 157 (K): H 9.313 9.313 8.889 0.424 RESID 158 (E): N 115.594 115.594 119.124 -3.530 RESID 158 (E): HA 3.995 3.995 4.031 -0.036 RESID 158 (E): C 179.493 179.493 178.392 1.101 RESID 158 (E): CA 59.877 59.877 59.586 0.291 RESID 158 (E): CB 29.083 29.083 29.290 -0.207 RESID 158 (E): H 8.413 8.413 8.015 0.398 RESID 159 (D): N 119.337 119.337 120.297 -0.960 RESID 159 (D): HA 4.163 4.163 4.254 -0.091 RESID 159 (D): C 177.065 177.065 178.409 -1.344 RESID 159 (D): CA 57.308 57.308 56.973 0.335 RESID 159 (D): CB 40.667 40.667 40.244 0.423 RESID 159 (D): H 7.329 7.329 7.569 -0.240 RESID 160 (W): N 117.384 117.384 119.985 -2.601 RESID 160 (W): HA 4.391 4.391 4.292 0.099 RESID 160 (W): C 178.357 178.357 178.690 -0.333 RESID 160 (W): CA 60.353 60.353 59.705 0.648 RESID 160 (W): CB 29.756 29.756 29.802 -0.046 RESID 160 (W): H 7.872 7.872 7.681 0.191 RESID 161 (Q): N 118.338 118.338 118.054 0.284 RESID 161 (Q): HA 3.833 3.833 3.833 0.000 RESID 161 (Q): C 177.066 177.066 178.351 -1.285 RESID 161 (Q): CA 58.493 58.493 59.170 -0.678 RESID 161 (Q): CB 29.093 29.093 28.455 0.638 RESID 161 (Q): H 8.823 8.823 8.394 0.429 RESID 162 (R): N 120.833 120.833 120.655 0.178 RESID 162 (R): HA 4.050 4.050 4.246 -0.196 RESID 162 (R): C 178.447 178.447 178.801 -0.354 RESID 162 (R): CA 59.725 59.725 59.450 0.275 RESID 162 (R): CB 28.898 28.898 30.198 -1.300 RESID 162 (R): H 7.662 7.662 8.237 -0.575 RESID 163 (I): N 119.478 119.478 118.091 1.387 RESID 163 (I): HA 3.282 3.282 4.295 -1.013 RESID 163 (I): C 178.936 178.936 178.685 0.251 RESID 163 (I): CA 65.831 65.831 63.094 2.737 RESID 163 (I): CB 38.371 38.371 36.952 1.419 RESID 163 (I): H 8.009 8.009 7.642 0.367 RESID 164 (Q): N 122.219 122.219 120.074 2.145 RESID 164 (Q): HA 4.017 4.017 4.016 0.001 RESID 164 (Q): C 178.019 178.019 177.622 0.397 RESID 164 (Q): CA 58.242 58.242 58.835 -0.593 RESID 164 (Q): CB 28.576 28.576 28.084 0.492 RESID 164 (Q): H 8.441 8.441 7.669 0.772 RESID 165 (D): N 121.480 121.480 118.850 2.630 RESID 165 (D): HA 4.373 4.373 4.253 0.120 RESID 165 (D): C 180.142 180.142 178.479 1.663 RESID 165 (D): CA 57.720 57.720 57.325 0.395 RESID 165 (D): CB 39.564 39.564 40.004 -0.440 RESID 165 (D): H 8.843 8.843 7.997 0.846 RESID 166 (E): N 120.939 120.939 120.086 0.853 RESID 166 (E): HA 3.962 3.962 4.102 -0.140 RESID 166 (E): C 180.021 180.021 178.782 1.239 RESID 166 (E): CA 59.354 59.354 58.802 0.552 RESID 166 (E): CB 29.524 29.524 29.570 -0.046 RESID 166 (E): H 8.482 8.482 7.719 0.763 RESID 167 (A): N 123.816 123.816 121.705 2.111 RESID 167 (A): HA 4.206 4.206 4.035 0.171 RESID 167 (A): C 180.762 180.762 178.809 1.953 RESID 167 (A): CA 55.303 55.303 54.760 0.543 RESID 167 (A): CB 17.851 17.851 18.212 -0.361 RESID 167 (A): H 8.043 8.043 7.724 0.319 RESID 168 (D): N 120.367 120.367 119.947 0.420 RESID 168 (D): HA 4.409 4.409 4.348 0.061 RESID 168 (D): C 178.772 178.772 178.123 0.649 RESID 168 (D): CA 57.423 57.423 57.381 0.042 RESID 168 (D): CB 40.268 40.268 41.115 -0.847 RESID 168 (D): H 8.937 8.937 8.020 0.917 RESID 169 (E): N 121.207 121.207 119.350 1.857 RESID 169 (E): HA 4.109 4.109 4.016 0.093 RESID 169 (E): C 178.804 178.804 178.922 -0.118 RESID 169 (E): CA 59.319 59.319 58.806 0.513 RESID 169 (E): CB 28.912 28.912 29.073 -0.161 RESID 169 (E): H 8.131 8.131 7.786 0.345 RESID 170 (L): N 120.798 120.798 119.474 1.324 RESID 170 (L): HA 4.108 4.108 4.186 -0.078 RESID 170 (L): C 179.005 179.005 178.404 0.601 RESID 170 (L): CA 58.216 58.216 57.730 0.486 RESID 170 (L): CB 41.823 41.823 42.024 -0.201 RESID 170 (L): H 7.716 7.716 7.520 0.196 RESID 171 (T): N 118.410 118.410 113.478 4.932 RESID 171 (T): HA 4.033 4.033 4.013 0.020 RESID 171 (T): C 175.722 175.722 176.773 -1.051 RESID 171 (T): CA 68.211 68.211 65.989 2.222 RESID 171 (T): CB 68.433 68.433 68.095 0.338 RESID 171 (T): H 8.787 8.787 7.897 0.890 RESID 172 (R): N 118.962 118.962 121.834 -2.872 RESID 172 (R): HA 3.889 3.889 3.909 -0.020 RESID 172 (R): C 179.615 179.615 179.018 0.597 RESID 172 (R): CA 60.412 60.412 60.202 0.210 RESID 172 (R): CB 30.117 30.117 29.856 0.261 RESID 172 (R): H 8.174 8.174 7.650 0.524 RESID 173 (R): N 120.525 120.525 119.779 0.746 RESID 173 (R): HA 4.016 4.016 4.141 -0.125 RESID 173 (R): C 175.625 175.625 178.581 -2.956 RESID 173 (R): CA 59.615 59.615 59.192 0.423 RESID 173 (R): CB 30.725 30.725 29.726 0.999 RESID 173 (R): H 8.059 8.059 7.888 0.171 RESID 174 (F): N 118.413 118.413 119.813 -1.400 RESID 174 (F): HA 4.304 4.304 4.299 0.005 RESID 174 (F): C 178.136 178.136 178.095 0.041 RESID 174 (F): CA 63.652 63.652 61.631 2.021 RESID 174 (F): CB 40.569 40.569 38.568 2.001 RESID 174 (F): H 8.605 8.605 8.434 0.171 RESID 175 (V): N 118.869 118.869 119.106 -0.237 RESID 175 (V): HA 3.390 3.390 3.707 -0.317 RESID 175 (V): C 177.122 177.122 177.928 -0.806 RESID 175 (V): CA 67.391 67.391 66.043 1.348 RESID 175 (V): CB 31.778 31.778 31.077 0.701 RESID 175 (V): H 8.801 8.801 8.753 0.048 RESID 176 (A): N 120.263 120.263 122.768 -2.505 RESID 176 (A): HA 4.170 4.170 4.318 -0.148 RESID 176 (A): C 181.667 181.667 179.867 1.800 RESID 176 (A): CA 55.159 55.159 54.965 0.194 RESID 176 (A): CB 17.793 17.793 18.686 -0.893 RESID 176 (A): H 8.039 8.039 8.093 -0.054 RESID 177 (L): N 121.378 121.378 117.254 4.124 RESID 177 (L): HA 3.944 3.944 4.011 -0.067 RESID 177 (L): C 178.692 178.692 178.689 0.003 RESID 177 (L): CA 58.702 58.702 57.735 0.967 RESID 177 (L): CB 41.555 41.555 41.136 0.419 RESID 177 (L): H 7.651 7.651 8.183 -0.532 RESID 178 (M): N 118.605 118.605 118.662 -0.057 RESID 178 (M): HA 3.560 3.560 3.823 -0.263 RESID 178 (M): C 181.525 181.525 178.802 2.723 RESID 178 (M): CA 59.768 59.768 59.114 0.654 RESID 178 (M): CB 33.574 33.574 31.888 1.686 RESID 178 (M): H 7.956 7.956 7.659 0.297 RESID 179 (D): N 121.234 121.234 119.318 1.916 RESID 179 (D): HA 4.373 4.373 4.372 0.001 RESID 179 (D): C 177.757 177.757 177.656 0.101 RESID 179 (D): CA 57.006 57.006 57.016 -0.010 RESID 179 (D): CB 39.984 39.984 40.293 -0.309 RESID 179 (D): H 9.035 9.035 8.010 1.025 RESID 180 (A): N 120.158 120.158 119.740 0.418 RESID 180 (A): HA 4.365 4.365 4.163 0.202 RESID 180 (A): C 177.950 177.950 178.370 -0.420 RESID 180 (A): CA 52.348 52.348 52.726 -0.378 RESID 180 (A): CB 19.179 19.179 19.024 0.155 RESID 180 (A): H 7.683 7.683 7.293 0.390 RESID 181 (G): N 107.101 107.101 106.688 0.413 RESID 181 (G): C 175.669 175.669 174.344 1.325 RESID 181 (G): CA 45.541 45.541 44.908 0.633 RESID 181 (G): H 7.927 7.927 7.912 0.015 RESID 182 (E): N 120.004 120.004 120.219 -0.215 RESID 182 (E): HA 4.701 4.701 4.748 -0.047 RESID 182 (E): CA 54.247 54.247 52.961 1.286 RESID 182 (E): CB 28.670 28.670 29.298 -0.628 RESID 182 (E): H 7.912 7.912 7.703 0.209 RESID 183 (P): HA 4.728 4.728 4.458 0.270 RESID 183 (P): C 177.189 177.189 177.478 -0.289 RESID 183 (P): CA 62.636 62.636 62.794 -0.157 RESID 183 (P): CB 33.034 33.034 32.397 0.637 RESID 184 (A): N 125.010 125.010 124.208 0.802 RESID 184 (A): HA 3.396 3.396 3.527 -0.131 RESID 184 (A): C 173.398 173.398 177.920 -4.522 RESID 184 (A): CA 54.261 54.261 53.941 0.320 RESID 184 (A): CB 19.285 19.285 17.950 1.335 RESID 184 (A): H 9.112 9.112 8.456 0.656 RESID 185 (D): N 106.988 106.988 114.277 -7.289 RESID 185 (D): HA 4.485 4.485 4.526 -0.041 RESID 185 (D): C 176.800 176.800 175.963 0.837 RESID 185 (D): CA 51.008 51.008 53.182 -2.174 RESID 185 (D): CB 39.468 39.468 40.575 -1.107 RESID 185 (D): H 7.375 7.375 8.279 -0.904 RESID 186 (S): N 113.365 113.365 116.294 -2.929 RESID 186 (S): HA 4.349 4.349 4.472 -0.123 RESID 186 (S): C 174.737 174.737 175.574 -0.837 RESID 186 (S): CA 57.828 57.828 57.909 -0.081 RESID 186 (S): CB 65.878 65.878 64.401 1.477 RESID 186 (S): H 7.696 7.696 7.375 0.321 RESID 187 (E): N 121.843 121.843 123.865 -2.022 RESID 187 (E): HA 3.703 3.703 3.966 -0.263 RESID 187 (E): C 178.232 178.232 179.123 -0.891 RESID 187 (E): CA 60.728 60.728 60.524 0.204 RESID 187 (E): CB 29.327 29.327 29.698 -0.371 RESID 187 (E): H 9.078 9.078 8.904 0.174 RESID 188 (G): N 103.283 103.283 106.985 -3.702 RESID 188 (G): C 176.869 176.869 175.841 1.028 RESID 188 (G): CA 47.233 47.233 46.944 0.289 RESID 188 (G): H 8.692 8.692 8.466 0.226 RESID 189 (A): N 125.657 125.657 124.832 0.825 RESID 189 (A): HA 4.047 4.047 3.987 0.060 RESID 189 (A): C 179.581 179.581 179.406 0.175 RESID 189 (A): CA 55.451 55.451 54.630 0.821 RESID 189 (A): CB 18.294 18.294 18.242 0.052 RESID 189 (A): H 7.713 7.713 7.547 0.166 RESID 190 (M): N 117.427 117.427 117.525 -0.098 RESID 190 (M): HA 4.087 4.087 3.983 0.104 RESID 190 (M): C 178.703 178.703 178.115 0.588 RESID 190 (M): CA 60.533 60.533 58.896 1.637 RESID 190 (M): CB 33.787 33.787 32.471 1.316 RESID 190 (M): H 8.583 8.583 8.620 -0.037 RESID 191 (D): N 119.773 119.773 121.220 -1.447 RESID 191 (D): HA 4.279 4.279 4.488 -0.209 RESID 191 (D): C 178.510 178.510 178.457 0.053 RESID 191 (D): CA 57.263 57.263 57.974 -0.711 RESID 191 (D): CB 39.160 39.160 40.293 -1.133 RESID 191 (D): H 8.834 8.834 8.385 0.449 RESID 192 (A): N 123.732 123.732 121.926 1.806 RESID 192 (A): HA 3.910 3.910 4.120 -0.210 RESID 192 (A): C 179.009 179.009 179.398 -0.389 RESID 192 (A): CA 55.401 55.401 55.109 0.291 RESID 192 (A): CB 15.776 15.776 17.635 -1.859 RESID 192 (A): H 7.540 7.540 7.546 -0.006 RESID 193 (A): N 120.769 120.769 121.067 -0.298 RESID 193 (A): HA 4.354 4.354 4.335 0.019 RESID 193 (A): C 179.458 179.458 179.463 -0.005 RESID 193 (A): CA 55.620 55.620 55.338 0.282 RESID 193 (A): CB 18.502 18.502 18.279 0.223 RESID 193 (A): H 8.440 8.440 7.673 0.767 RESID 194 (E): N 121.975 121.975 117.431 4.544 RESID 194 (E): HA 4.371 4.371 4.011 0.360 RESID 194 (E): C 178.606 178.606 177.975 0.631 RESID 194 (E): CA 58.904 58.904 59.460 -0.556 RESID 194 (E): CB 27.359 27.359 28.869 -1.510 RESID 194 (E): H 8.806 8.806 7.948 0.858 RESID 195 (D): N 121.176 121.176 120.400 0.776 RESID 195 (D): HA 4.426 4.426 4.474 -0.048 RESID 195 (D): C 179.914 179.914 178.405 1.509 RESID 195 (D): CA 57.475 57.475 57.603 -0.128 RESID 195 (D): CB 39.683 39.683 40.631 -0.948 RESID 195 (D): H 8.250 8.250 8.193 0.057 RESID 196 (H): N 124.831 124.831 120.521 4.310 RESID 196 (H): HA 4.143 4.143 4.156 -0.013 RESID 196 (H): C 177.773 177.773 177.377 0.396 RESID 196 (H): CA 61.599 61.599 58.667 2.932 RESID 196 (H): CB 31.552 31.552 30.439 1.113 RESID 196 (H): H 8.842 8.842 8.358 0.484 RESID 197 (R): N 123.018 123.018 119.586 3.432 RESID 197 (R): HA 3.004 3.004 3.154 -0.150 RESID 197 (R): C 178.621 178.621 178.205 0.416 RESID 197 (R): CA 60.179 60.179 58.502 1.677 RESID 197 (R): CB 30.426 30.426 29.702 0.724 RESID 197 (R): H 8.325 8.325 8.368 -0.043 RESID 198 (Q): N 115.046 115.046 117.257 -2.211 RESID 198 (Q): HA 3.778 3.778 3.955 -0.177 RESID 198 (Q): C 178.999 178.999 178.409 0.590 RESID 198 (Q): CA 58.442 58.442 58.349 0.093 RESID 198 (Q): CB 27.761 27.761 27.542 0.219 RESID 198 (Q): H 8.371 8.371 8.000 0.371 RESID 199 (G): N 109.022 109.022 108.310 0.712 RESID 199 (G): C 175.396 175.396 175.807 -0.411 RESID 199 (G): CA 47.052 47.052 46.465 0.586 RESID 199 (G): H 8.185 8.185 7.958 0.227 RESID 200 (I): N 123.296 123.296 122.292 1.004 RESID 200 (I): HA 3.451 3.451 4.228 -0.777 RESID 200 (I): C 178.377 178.377 176.637 1.740 RESID 200 (I): CA 65.617 65.617 61.560 4.057 RESID 200 (I): CB 36.693 36.693 36.854 -0.161 RESID 200 (I): H 7.436 7.436 7.268 0.168 RESID 201 (A): N 121.295 121.295 123.941 -2.646 RESID 201 (A): HA 4.565 4.565 4.045 0.520 RESID 201 (A): C 179.525 179.525 179.230 0.295 RESID 201 (A): CA 53.110 53.110 54.543 -1.433 RESID 201 (A): CB 18.074 18.074 18.776 -0.702 RESID 201 (A): H 7.746 7.746 7.661 0.085 RESID 202 (R): N 115.771 115.771 117.395 -1.624 RESID 202 (R): HA 3.889 3.889 4.086 -0.197 RESID 202 (R): C 178.002 178.002 177.674 0.328 RESID 202 (R): CA 58.396 58.396 58.498 -0.102 RESID 202 (R): CB 31.285 31.285 29.938 1.347 RESID 202 (R): H 7.992 7.992 7.895 0.097 RESID 203 (N): N 112.255 112.255 114.308 -2.053 RESID 203 (N): HA 4.492 4.492 4.705 -0.213 RESID 203 (N): C 179.670 179.670 175.223 4.447 RESID 203 (N): CA 53.932 53.932 53.874 0.058 RESID 203 (N): CB 40.583 40.583 39.444 1.139 RESID 203 (N): H 7.780 7.780 7.755 0.025 RESID 204 (H): N 118.323 118.323 114.115 4.208 RESID 204 (H): HA 4.615 4.615 4.750 -0.135 RESID 204 (H): C 172.094 172.094 173.106 -1.012 RESID 204 (H): CA 59.189 59.189 57.441 1.748 RESID 204 (H): CB 32.953 32.953 33.736 -0.783 RESID 204 (H): H 8.599 8.599 7.527 1.072 RESID 205 (Y): N 111.784 111.784 113.300 -1.516 RESID 205 (Y): HA 4.324 4.324 4.677 -0.353 RESID 205 (Y): C 173.274 173.274 173.212 0.062 RESID 205 (Y): CA 56.395 56.395 56.712 -0.317 RESID 205 (Y): CB 39.387 39.387 39.749 -0.362 RESID 205 (Y): H 7.208 7.208 7.687 -0.479 RESID 206 (D): N 116.772 116.772 122.088 -5.316 RESID 206 (D): HA 4.045 4.045 4.398 -0.353 RESID 206 (D): C 175.574 175.574 175.474 0.100 RESID 206 (D): CA 56.411 56.411 55.470 0.941 RESID 206 (D): CB 40.246 40.246 40.303 -0.057 RESID 206 (D): H 8.291 8.291 8.547 -0.256 RESID 207 (C): N 126.400 126.400 123.337 3.063 RESID 207 (C): HA 4.706 4.706 4.579 0.127 RESID 207 (C): C 172.727 172.727 173.967 -1.240 RESID 207 (C): CA 57.875 57.875 58.261 -0.386 RESID 207 (C): CB 26.980 26.980 29.573 -2.592 RESID 207 (C): H 7.526 7.526 8.022 -0.496 RESID 208 (G): N 113.539 113.539 112.397 1.142 RESID 208 (G): C 173.758 173.758 174.396 -0.638 RESID 208 (G): CA 44.568 44.568 43.925 0.643 RESID 208 (G): H 8.431 8.431 8.417 0.014 RESID 209 (Y): N 116.781 116.781 119.913 -3.132 RESID 209 (Y): HA 4.023 4.023 4.331 -0.308 RESID 209 (Y): C 178.056 178.056 177.970 0.086 RESID 209 (Y): CA 65.058 65.058 60.602 4.457 RESID 209 (Y): CB 38.130 38.130 38.255 -0.125 RESID 209 (Y): H 8.405 8.405 9.053 -0.648 RESID 210 (E): N 120.275 120.275 119.142 1.133 RESID 210 (E): HA 4.097 4.097 4.059 0.038 RESID 210 (E): C 179.035 179.035 178.955 0.080 RESID 210 (E): CA 60.149 60.149 59.155 0.994 RESID 210 (E): CB 28.289 28.289 28.378 -0.089 RESID 210 (E): H 8.942 8.942 8.888 0.054 RESID 211 (M): N 120.785 120.785 119.326 1.459 RESID 211 (M): HA 4.277 4.277 4.270 0.007 RESID 211 (M): C 177.394 177.394 177.676 -0.282 RESID 211 (M): CA 57.341 57.341 57.040 0.301 RESID 211 (M): CB 31.808 31.808 31.963 -0.155 RESID 211 (M): H 7.990 7.990 8.143 -0.153 RESID 212 (H): N 120.037 120.037 118.640 1.397 RESID 212 (H): HA 4.051 4.051 4.070 -0.019 RESID 212 (H): C 177.878 177.878 177.290 0.588 RESID 212 (H): CA 59.447 59.447 59.290 0.157 RESID 212 (H): CB 33.661 33.661 30.159 3.502 RESID 212 (H): H 8.664 8.664 8.436 0.228 RESID 213 (T): N 107.355 107.355 113.985 -6.630 RESID 213 (T): HA 3.758 3.758 3.946 -0.188 RESID 213 (T): C 175.832 175.832 175.777 0.055 RESID 213 (T): CA 65.631 65.631 65.680 -0.049 RESID 213 (T): CB 68.547 68.547 68.025 0.522 RESID 213 (T): H 8.342 8.342 7.724 0.618 RESID 214 (C): N 122.636 122.636 121.728 0.908 RESID 214 (C): HA 4.028 4.028 4.130 -0.102 RESID 214 (C): C 177.653 177.653 177.054 0.599 RESID 214 (C): CA 60.545 60.545 62.358 -1.813 RESID 214 (C): CB 36.093 36.093 25.938 10.155 RESID 214 (C): H 7.295 7.295 7.514 -0.219 RESID 215 (L): N 122.021 122.021 119.945 2.076 RESID 215 (L): HA 3.478 3.478 4.206 -0.728 RESID 215 (L): C 176.567 176.567 178.883 -2.316 RESID 215 (L): CA 57.666 57.666 57.069 0.597 RESID 215 (L): CB 41.068 41.068 40.418 0.650 RESID 215 (L): H 8.163 8.163 7.716 0.447 RESID 216 (G): N 101.954 101.954 106.994 -5.040 RESID 216 (G): C 174.545 174.545 175.805 -1.260 RESID 216 (G): CA 47.531 47.531 47.204 0.327 RESID 216 (G): H 8.061 8.061 7.931 0.130 RESID 217 (E): N 115.494 115.494 119.091 -3.597 RESID 217 (E): HA 4.022 4.022 4.229 -0.207 RESID 217 (E): C 180.055 180.055 178.289 1.766 RESID 217 (E): CA 58.558 58.558 57.606 0.952 RESID 217 (E): CB 28.982 28.982 29.819 -0.837 RESID 217 (E): H 7.665 7.665 7.659 0.006 RESID 218 (M): N 123.559 123.559 118.201 5.358 RESID 218 (M): HA 4.108 4.108 4.305 -0.197 RESID 218 (M): C 179.022 179.022 176.686 2.336 RESID 218 (M): CA 58.294 58.294 57.896 0.398 RESID 218 (M): CB 31.858 31.858 32.285 -0.427 RESID 218 (M): H 7.695 7.695 7.543 0.152 RESID 219 (Y): N 115.943 115.943 117.594 -1.651 RESID 219 (Y): HA 4.210 4.210 4.216 -0.006 RESID 219 (Y): C 176.345 176.345 178.546 -2.201 RESID 219 (Y): CA 56.844 56.844 60.020 -3.176 RESID 219 (Y): CB 36.205 36.205 38.370 -2.165 RESID 219 (Y): H 7.647 7.647 7.788 -0.141 RESID 220 (V): N 109.492 109.492 114.413 -4.921 RESID 220 (V): HA 3.992 3.992 4.065 -0.073 RESID 220 (V): C 176.069 176.069 177.062 -0.993 RESID 220 (V): CA 62.230 62.230 64.121 -1.891 RESID 220 (V): CB 32.986 32.986 31.829 1.157 RESID 220 (V): H 6.867 6.867 7.397 -0.530 RESID 221 (S): N 115.769 115.769 113.939 1.830 RESID 221 (S): HA 4.342 4.342 4.267 0.075 RESID 221 (S): C 174.451 174.451 174.574 -0.123 RESID 221 (S): CA 60.195 60.195 59.294 0.901 RESID 221 (S): CB 63.468 63.468 63.226 0.242 RESID 221 (S): H 8.324 8.324 7.600 0.724 RESID 222 (D): N 122.593 122.593 121.345 1.248 RESID 222 (D): HA 4.947 4.947 4.784 0.163 RESID 222 (D): C 176.099 176.099 175.587 0.512 RESID 222 (D): CA 52.671 52.671 53.950 -1.279 RESID 222 (D): CB 41.530 41.530 43.713 -2.183 RESID 222 (D): H 8.445 8.445 7.334 1.111 RESID 223 (E): N 124.517 124.517 126.214 -1.697 RESID 223 (E): HA 4.356 4.356 4.014 0.342 RESID 223 (E): C 177.551 177.551 177.948 -0.397 RESID 223 (E): CA 58.612 58.612 59.676 -1.064 RESID 223 (E): CB 29.295 29.295 29.958 -0.663 RESID 223 (E): H 8.871 8.871 8.924 -0.053 RESID 224 (R): N 117.891 117.891 119.575 -1.684 RESID 224 (R): HA 4.082 4.082 4.082 -0.000 RESID 224 (R): C 181.141 181.141 178.551 2.590 RESID 224 (R): CA 58.545 58.545 58.986 -0.441 RESID 224 (R): CB 30.732 30.732 28.869 1.863 RESID 224 (R): H 8.447 8.447 8.592 -0.145 RESID 225 (F): N 117.513 117.513 117.009 0.504 RESID 225 (F): HA 4.057 4.057 4.196 -0.139 RESID 225 (F): C 178.185 178.185 177.851 0.334 RESID 225 (F): CA 61.886 61.886 61.284 0.602 RESID 225 (F): CB 39.646 39.646 38.318 1.328 RESID 225 (F): H 7.735 7.735 8.446 -0.711 RESID 226 (T): N 116.397 116.397 117.366 -0.969 RESID 226 (T): HA 3.690 3.690 3.970 -0.280 RESID 226 (T): C 176.108 176.108 176.851 -0.743 RESID 226 (T): CA 67.219 67.219 66.846 0.373 RESID 226 (T): CB 68.688 68.688 68.791 -0.103 RESID 226 (T): H 8.417 8.417 8.057 0.360 RESID 227 (R): N 116.543 116.543 120.201 -3.658 RESID 227 (R): HA 3.964 3.964 4.040 -0.076 RESID 227 (R): C 178.922 178.922 178.721 0.201 RESID 227 (R): CA 59.353 59.353 58.501 0.852 RESID 227 (R): CB 30.354 30.354 29.481 0.873 RESID 227 (R): H 8.282 8.282 8.345 -0.063 RESID 228 (N): N 116.790 116.790 117.166 -0.376 RESID 228 (N): HA 4.576 4.576 4.483 0.093 RESID 228 (N): C 177.740 177.740 177.017 0.723 RESID 228 (N): CA 55.458 55.458 55.454 0.004 RESID 228 (N): CB 38.157 38.157 38.503 -0.346 RESID 228 (N): H 7.091 7.091 7.523 -0.432 RESID 229 (I): N 122.473 122.473 118.841 3.632 RESID 229 (I): HA 3.814 3.814 3.849 -0.035 RESID 229 (I): C 178.549 178.549 177.669 0.880 RESID 229 (I): CA 65.132 65.132 64.755 0.377 RESID 229 (I): CB 39.627 39.627 38.431 1.196 RESID 229 (I): H 8.470 8.470 8.183 0.287 RESID 230 (D): N 118.965 118.965 120.609 -1.644 RESID 230 (D): HA 4.660 4.660 4.651 0.009 RESID 230 (D): C 177.426 177.426 178.117 -0.691 RESID 230 (D): CA 55.758 55.758 56.594 -0.836 RESID 230 (D): CB 39.019 39.019 40.027 -1.008 RESID 230 (D): H 9.061 9.061 8.936 0.125 RESID 231 (A): N 123.431 123.431 121.942 1.489 RESID 231 (A): HA 4.045 4.045 3.990 0.055 RESID 231 (A): C 179.506 179.506 178.118 1.388 RESID 231 (A): CA 54.896 54.896 54.471 0.425 RESID 231 (A): CB 18.258 18.258 18.098 0.160 RESID 231 (A): H 7.099 7.099 7.520 -0.421 RESID 232 (A): N 115.904 115.904 118.892 -2.988 RESID 232 (A): HA 4.188 4.188 4.287 -0.099 RESID 232 (A): C 178.168 178.168 176.903 1.265 RESID 232 (A): CA 53.726 53.726 52.954 0.772 RESID 232 (A): CB 19.726 19.726 19.855 -0.129 RESID 232 (A): H 7.467 7.467 7.683 -0.216 RESID 233 (K): N 116.443 116.443 114.544 1.899 RESID 233 (K): HA 4.457 4.457 4.613 -0.156 RESID 233 (K): CA 54.429 54.429 54.133 0.296 RESID 233 (K): CB 34.938 34.938 32.367 2.571 RESID 233 (K): H 6.702 6.702 7.743 -1.041 RESID 234 (P): HA 4.283 4.283 4.600 -0.317 RESID 234 (P): C 177.388 177.388 177.919 -0.531 RESID 234 (P): CA 64.155 64.155 62.813 1.342 RESID 234 (P): CB 31.775 31.775 31.941 -0.166 RESID 235 (G): N 112.598 112.598 112.056 0.542 RESID 235 (G): C 174.838 174.838 175.717 -0.879 RESID 235 (G): CA 45.122 45.122 45.478 -0.356 RESID 235 (G): H 8.726 8.726 8.883 -0.157 RESID 236 (L): N 126.543 126.543 119.782 6.761 RESID 236 (L): HA 4.264 4.264 4.156 0.108 RESID 236 (L): C 177.274 177.274 178.393 -1.119 RESID 236 (L): CA 58.013 58.013 57.629 0.384 RESID 236 (L): CB 41.669 41.669 41.367 0.302 RESID 236 (L): H 7.921 7.921 7.334 0.587 RESID 237 (A): N 125.981 125.981 122.091 3.890 RESID 237 (A): HA 3.773 3.773 4.045 -0.272 RESID 237 (A): C 179.070 179.070 179.321 -0.251 RESID 237 (A): CA 56.547 56.547 55.115 1.432 RESID 237 (A): CB 18.088 18.088 17.891 0.197 RESID 237 (A): H 10.961 10.961 8.305 2.656 RESID 238 (A): N 118.198 118.198 121.100 -2.902 RESID 238 (A): HA 3.790 3.790 4.057 -0.267 RESID 238 (A): C 178.912 178.912 179.354 -0.442 RESID 238 (A): CA 54.698 54.698 54.718 -0.020 RESID 238 (A): CB 17.646 17.646 18.295 -0.649 RESID 238 (A): H 8.188 8.188 7.824 0.364 RESID 239 (Y): N 121.129 121.129 120.392 0.737 RESID 239 (Y): HA 4.073 4.073 4.489 -0.416 RESID 239 (Y): C 177.760 177.760 177.945 -0.185 RESID 239 (Y): CA 62.241 62.241 61.671 0.570 RESID 239 (Y): CB 39.925 39.925 38.909 1.016 RESID 239 (Y): H 7.938 7.938 8.206 -0.268 RESID 240 (M): N 116.413 116.413 117.638 -1.225 RESID 240 (M): HA 3.288 3.288 4.251 -0.963 RESID 240 (M): C 177.911 177.911 178.029 -0.118 RESID 240 (M): CA 60.402 60.402 59.418 0.984 RESID 240 (M): CB 33.193 33.193 32.328 0.865 RESID 240 (M): H 9.197 9.197 8.549 0.648 RESID 241 (R): N 118.336 118.336 121.317 -2.981 RESID 241 (R): HA 3.386 3.386 3.745 -0.359 RESID 241 (R): C 178.167 178.167 177.929 0.238 RESID 241 (R): CA 60.834 60.834 60.193 0.641 RESID 241 (R): CB 28.264 28.264 30.211 -1.947 RESID 241 (R): H 8.562 8.562 7.832 0.730 RESID 242 (D): N 119.202 119.202 118.116 1.086 RESID 242 (D): HA 4.166 4.166 4.288 -0.122 RESID 242 (D): C 178.740 178.740 178.165 0.575 RESID 242 (D): CA 57.579 57.579 57.136 0.443 RESID 242 (D): CB 39.929 39.929 39.467 0.462 RESID 242 (D): H 8.011 8.011 7.845 0.166 RESID 243 (A): N 127.170 127.170 122.346 4.824 RESID 243 (A): HA 4.418 4.418 4.078 0.340 RESID 243 (A): C 179.897 179.897 179.882 0.015 RESID 243 (A): CA 55.028 55.028 54.614 0.414 RESID 243 (A): CB 19.197 19.197 18.572 0.625 RESID 243 (A): H 8.633 8.633 7.218 1.415 RESID 244 (I): N 120.743 120.743 119.156 1.587 RESID 244 (I): HA 3.568 3.568 3.579 -0.011 RESID 244 (I): C 179.650 179.650 177.965 1.685 RESID 244 (I): CA 65.853 65.853 65.299 0.554 RESID 244 (I): CB 37.636 37.636 37.786 -0.150 RESID 244 (I): H 8.948 8.948 8.222 0.726 RESID 245 (L): N 121.766 121.766 121.462 0.304 RESID 245 (L): HA 4.010 4.010 3.837 0.173 RESID 245 (L): C 179.141 179.141 178.458 0.683 RESID 245 (L): CA 58.606 58.606 57.984 0.622 RESID 245 (L): CB 41.110 41.110 41.989 -0.879 RESID 245 (L): H 8.359 8.359 8.748 -0.389 RESID 246 (A): N 121.188 121.188 120.450 0.738 RESID 246 (A): HA 4.091 4.091 3.910 0.181 RESID 246 (A): C 180.846 180.846 179.242 1.604 RESID 246 (A): CA 55.339 55.339 55.261 0.078 RESID 246 (A): CB 17.063 17.063 17.944 -0.881 RESID 246 (A): H 8.105 8.105 8.508 -0.403 RESID 247 (N): N 117.308 117.308 117.926 -0.618 RESID 247 (N): HA 4.592 4.592 4.475 0.117 RESID 247 (N): C 177.222 177.222 177.070 0.152 RESID 247 (N): CA 56.445 56.445 56.225 0.220 RESID 247 (N): CB 40.427 40.427 38.537 1.890 RESID 247 (N): H 8.973 8.973 7.912 1.061 RESID 248 (A): N 124.315 124.315 122.208 2.107 RESID 248 (A): HA 3.865 3.865 4.114 -0.248 RESID 248 (A): C 180.895 180.895 179.535 1.360 RESID 248 (A): CA 55.902 55.902 55.292 0.610 RESID 248 (A): CB 18.237 18.237 18.256 -0.019 RESID 248 (A): H 8.393 8.393 7.806 0.587 RESID 249 (V): N 120.298 120.298 118.783 1.515 RESID 249 (V): HA 3.583 3.583 3.723 -0.140 RESID 249 (V): C 179.533 179.533 178.015 1.518 RESID 249 (V): CA 66.708 66.708 65.717 0.991 RESID 249 (V): CB 31.434 31.434 30.740 0.694 RESID 249 (V): H 8.168 8.168 7.405 0.763 RESID 250 (R): N 116.524 116.524 117.494 -0.970 RESID 250 (R): HA 4.278 4.278 4.085 0.193 RESID 250 (R): C 176.257 176.257 177.502 -1.245 RESID 250 (R): CA 58.005 58.005 57.852 0.153 RESID 250 (R): CB 28.896 28.896 29.491 -0.596 RESID 250 (R): H 7.570 7.570 7.893 -0.323 RESID 251 (H): N 115.958 115.958 114.625 1.333 RESID 251 (H): HA 4.495 4.495 4.716 -0.221 RESID 251 (H): C 173.281 173.281 175.405 -2.124 RESID 251 (H): CA 56.690 56.690 55.862 0.828 RESID 251 (H): CB 28.790 28.790 30.422 -1.632 RESID 251 (H): H 7.196 7.196 8.191 -0.995 RESID 252 (T): N 118.184 118.184 118.439 -0.255 RESID 252 (T): HA 4.519 4.519 4.163 0.356 RESID 252 (T): CA 60.772 60.772 62.768 -1.996 RESID 252 (T): CB 70.092 70.092 70.034 0.058 RESID 252 (T): H 7.467 7.467 8.054 -0.587 N HA C CA CB H RESID 113 (N): 7.782 0.394 0.057 -0.719 -0.558 0.331 RESID 114 (L): 1.797 -0.012 0.111 0.391 1.335 0.078 RESID 115 (T): 1.636 -0.076 ----- 1.582 -1.195 0.926 RESID 116 (P): ----- 0.016 0.677 0.660 0.099 ----- RESID 117 (E): 0.190 -0.102 0.595 1.173 0.240 -0.236 RESID 118 (E): -0.405 -0.090 -0.489 -0.273 2.068 -0.531 RESID 119 (K): -1.328 -0.353 -0.872 0.874 0.348 0.429 RESID 120 (F): -3.295 -0.121 1.078 0.627 -0.587 0.088 RESID 121 (E): 0.567 -0.092 -0.662 0.505 0.105 -0.180 RESID 122 (V): -2.217 -0.161 0.052 0.353 0.860 -0.273 RESID 123 (F): -0.714 -0.187 1.294 -0.045 -0.434 0.235 RESID 124 (G): 3.502 ----- 0.024 1.373 ----- -0.125 RESID 125 (D): 0.854 -0.135 0.994 1.132 1.438 -0.092 RESID 126 (F): -0.771 -0.252 -0.097 0.062 -1.206 -0.114 RESID 127 (D): -0.849 0.200 ----- -1.557 0.671 -0.422 RESID 128 (P): ----- 0.594 -0.956 0.329 2.882 ----- RESID 129 (D): 0.831 0.099 1.053 0.491 -0.102 -0.871 RESID 130 (Q): 1.260 -0.126 ----- -0.221 -1.395 -0.492 RESID 131 (Y): 0.957 -0.184 -0.418 0.663 1.799 -0.717 RESID 132 (E): -1.183 0.021 -0.140 0.666 1.465 -0.766 RESID 133 (E): -2.385 -0.234 -0.891 0.824 -0.530 -0.034 RESID 134 (E): 2.063 -0.190 -0.894 0.245 -0.663 0.097 RESID 135 (V): -0.412 0.662 0.574 -0.714 0.404 0.297 RESID 136 (R): -0.923 0.128 ----- 0.332 0.923 -0.054 RESID 137 (E): 1.914 -0.300 -0.172 0.509 0.411 0.776 RESID 138 (R): -2.980 -0.533 ----- 0.940 -0.124 0.566 RESID 139 (W): 2.498 -0.458 -1.162 1.171 1.982 0.114 RESID 140 (G): 4.211 ----- -1.375 0.052 ----- -0.840 RESID 141 (N): -0.473 0.243 1.333 -0.676 -1.467 -0.193 RESID 142 (T): -3.392 0.350 1.793 -1.706 4.131 -0.048 RESID 143 (D): -2.786 -0.020 0.791 2.105 -1.455 0.430 RESID 144 (A): -2.304 0.042 0.488 0.306 0.960 -0.103 RESID 145 (Y): -2.159 0.010 0.182 1.610 1.931 0.011 RESID 146 (R): 0.751 -0.064 1.287 0.049 -0.036 -0.425 RESID 147 (Q): 1.077 -0.288 0.539 0.925 0.713 1.104 RESID 148 (S): -2.473 0.290 1.727 0.041 -0.186 -0.157 RESID 149 (K): 1.545 0.002 ----- -0.196 -0.409 0.396 RESID 150 (E): -2.333 -0.018 0.460 -0.206 0.296 -0.425 RESID 151 (K): 2.647 -0.475 0.278 1.090 0.008 0.771 RESID 152 (T): -6.408 -0.730 2.143 0.941 2.376 0.457 RESID 153 (A): -0.623 0.111 -0.482 0.234 0.369 -0.437 RESID 154 (S): -3.517 0.106 0.798 0.883 0.514 -0.295 RESID 155 (Y): -0.447 0.994 2.143 -4.246 -1.637 -0.243 RESID 156 (T): 4.535 0.210 0.234 0.777 0.340 2.127 RESID 157 (K): -0.766 -0.270 -0.952 0.983 -0.414 0.424 RESID 158 (E): -3.530 -0.036 1.101 0.291 -0.207 0.398 RESID 159 (D): -0.960 -0.091 -1.344 0.335 0.423 -0.240 RESID 160 (W): -2.601 0.099 -0.333 0.648 -0.046 0.191 RESID 161 (Q): 0.284 0.000 -1.285 -0.678 0.638 0.429 RESID 162 (R): 0.178 -0.196 -0.354 0.275 -1.300 -0.575 RESID 163 (I): 1.387 -1.013 0.251 2.737 1.419 0.367 RESID 164 (Q): 2.145 0.001 0.397 -0.593 0.492 0.772 RESID 165 (D): 2.630 0.120 1.663 0.395 -0.440 0.846 RESID 166 (E): 0.853 -0.140 1.239 0.552 -0.046 0.763 RESID 167 (A): 2.111 0.171 1.953 0.543 -0.361 0.319 RESID 168 (D): 0.420 0.061 0.649 0.042 -0.847 0.917 RESID 169 (E): 1.857 0.093 -0.118 0.513 -0.161 0.345 RESID 170 (L): 1.324 -0.078 0.601 0.486 -0.201 0.196 RESID 171 (T): 4.932 0.020 -1.051 2.222 0.338 0.890 RESID 172 (R): -2.872 -0.020 0.597 0.210 0.261 0.524 RESID 173 (R): 0.746 -0.125 -2.956 0.423 0.999 0.171 RESID 174 (F): -1.400 0.005 0.041 2.021 2.001 0.171 RESID 175 (V): -0.237 -0.317 -0.806 1.348 0.701 0.048 RESID 176 (A): -2.505 -0.148 1.800 0.194 -0.893 -0.054 RESID 177 (L): 4.124 -0.067 0.003 0.967 0.419 -0.532 RESID 178 (M): -0.057 -0.263 2.723 0.654 1.686 0.297 RESID 179 (D): 1.916 0.001 0.101 -0.010 -0.309 1.025 RESID 180 (A): 0.418 0.202 -0.420 -0.378 0.155 0.390 RESID 181 (G): 0.413 ----- 1.325 0.633 ----- 0.015 RESID 182 (E): -0.215 -0.047 ----- 1.286 -0.628 0.209 RESID 183 (P): ----- 0.270 -0.289 -0.157 0.637 ----- RESID 184 (A): 0.802 -0.131 -4.522 0.320 1.335 0.656 RESID 185 (D): -7.289 -0.041 0.837 -2.174 -1.107 -0.904 RESID 186 (S): -2.929 -0.123 -0.837 -0.081 1.477 0.321 RESID 187 (E): -2.022 -0.263 -0.891 0.204 -0.371 0.174 RESID 188 (G): -3.702 ----- 1.028 0.289 ----- 0.226 RESID 189 (A): 0.825 0.060 0.175 0.821 0.052 0.166 RESID 190 (M): -0.098 0.104 0.588 1.637 1.316 -0.037 RESID 191 (D): -1.447 -0.209 0.053 -0.711 -1.133 0.449 RESID 192 (A): 1.806 -0.210 -0.389 0.291 -1.859 -0.006 RESID 193 (A): -0.298 0.019 -0.005 0.282 0.223 0.767 RESID 194 (E): 4.544 0.360 0.631 -0.556 -1.510 0.858 RESID 195 (D): 0.776 -0.048 1.509 -0.128 -0.948 0.057 RESID 196 (H): 4.310 -0.013 0.396 2.932 1.113 0.484 RESID 197 (R): 3.432 -0.150 0.416 1.677 0.724 -0.043 RESID 198 (Q): -2.211 -0.177 0.590 0.093 0.219 0.371 RESID 199 (G): 0.712 ----- -0.411 0.586 ----- 0.227 RESID 200 (I): 1.004 -0.777 1.740 4.057 -0.161 0.168 RESID 201 (A): -2.646 0.520 0.295 -1.433 -0.702 0.085 RESID 202 (R): -1.624 -0.197 0.328 -0.102 1.347 0.097 RESID 203 (N): -2.053 -0.213 4.447 0.058 1.139 0.025 RESID 204 (H): 4.208 -0.135 -1.012 1.748 -0.783 1.072 RESID 205 (Y): -1.516 -0.353 0.062 -0.317 -0.362 -0.479 RESID 206 (D): -5.316 -0.353 0.100 0.941 -0.057 -0.256 RESID 207 (C): 3.063 0.127 -1.240 -0.386 -2.592 -0.496 RESID 208 (G): 1.142 ----- -0.638 0.643 ----- 0.014 RESID 209 (Y): -3.132 -0.308 0.086 4.457 -0.125 -0.648 RESID 210 (E): 1.133 0.038 0.080 0.994 -0.089 0.054 RESID 211 (M): 1.459 0.007 -0.282 0.301 -0.155 -0.153 RESID 212 (H): 1.397 -0.019 0.588 0.157 3.502 0.228 RESID 213 (T): -6.630 -0.188 0.055 -0.049 0.522 0.618 RESID 214 (C): 0.908 -0.102 0.599 -1.813 10.155 -0.219 RESID 215 (L): 2.076 -0.728 -2.316 0.597 0.650 0.447 RESID 216 (G): -5.040 ----- -1.260 0.327 ----- 0.130 RESID 217 (E): -3.597 -0.207 1.766 0.952 -0.837 0.006 RESID 218 (M): 5.358 -0.197 2.336 0.398 -0.427 0.152 RESID 219 (Y): -1.651 -0.006 -2.201 -3.176 -2.165 -0.141 RESID 220 (V): -4.921 -0.073 -0.993 -1.891 1.157 -0.530 RESID 221 (S): 1.830 0.075 -0.123 0.901 0.242 0.724 RESID 222 (D): 1.248 0.163 0.512 -1.279 -2.183 1.111 RESID 223 (E): -1.697 0.342 -0.397 -1.064 -0.663 -0.053 RESID 224 (R): -1.684 -0.000 2.590 -0.441 1.863 -0.145 RESID 225 (F): 0.504 -0.139 0.334 0.602 1.328 -0.711 RESID 226 (T): -0.969 -0.280 -0.743 0.373 -0.103 0.360 RESID 227 (R): -3.658 -0.076 0.201 0.852 0.873 -0.063 RESID 228 (N): -0.376 0.093 0.723 0.004 -0.346 -0.432 RESID 229 (I): 3.632 -0.035 0.880 0.377 1.196 0.287 RESID 230 (D): -1.644 0.009 -0.691 -0.836 -1.008 0.125 RESID 231 (A): 1.489 0.055 1.388 0.425 0.160 -0.421 RESID 232 (A): -2.988 -0.099 1.265 0.772 -0.129 -0.216 RESID 233 (K): 1.899 -0.156 ----- 0.296 2.571 -1.041 RESID 234 (P): ----- -0.317 -0.531 1.342 -0.166 ----- RESID 235 (G): 0.542 ----- -0.879 -0.356 ----- -0.157 RESID 236 (L): 6.761 0.108 -1.119 0.384 0.302 0.587 RESID 237 (A): 3.890 -0.272 -0.251 1.432 0.197 2.656 RESID 238 (A): -2.902 -0.267 -0.442 -0.020 -0.649 0.364 RESID 239 (Y): 0.737 -0.416 -0.185 0.570 1.016 -0.268 RESID 240 (M): -1.225 -0.963 -0.118 0.984 0.865 0.648 RESID 241 (R): -2.981 -0.359 0.238 0.641 -1.947 0.730 RESID 242 (D): 1.086 -0.122 0.575 0.443 0.462 0.166 RESID 243 (A): 4.824 0.340 0.015 0.414 0.625 1.415 RESID 244 (I): 1.587 -0.011 1.685 0.554 -0.150 0.726 RESID 245 (L): 0.304 0.173 0.683 0.622 -0.879 -0.389 RESID 246 (A): 0.738 0.181 1.604 0.078 -0.881 -0.403 RESID 247 (N): -0.618 0.117 0.152 0.220 1.890 1.061 RESID 248 (A): 2.107 -0.248 1.360 0.610 -0.019 0.587 RESID 249 (V): 1.515 -0.140 1.518 0.991 0.694 0.763 RESID 250 (R): -0.970 0.193 -1.245 0.153 -0.596 -0.323 RESID 251 (H): 1.333 -0.221 -2.124 0.828 -1.632 -0.995 RESID 252 (T): -0.255 0.356 ----- -1.996 0.058 -0.587 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 137 Average Difference: -0.043 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 149 Average Difference: 0.064 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 132 Average Difference: -0.196 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 141 Average Difference: -0.352 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 133 Average Difference: -0.255 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 137 Average Difference: -0.153 +/- 0.573 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 122.550 -1.168 RESID 112 (I): HA 4.297 4.297 4.013 0.284 RESID 112 (I): C 176.222 176.222 176.262 -0.040 RESID 112 (I): CA 62.092 62.092 62.674 -0.582 RESID 112 (I): CB 38.688 38.688 36.895 1.793 RESID 112 (I): H 9.698 9.698 8.136 1.562 RESID 113 (N): N 124.163 124.163 119.802 4.361 RESID 113 (N): HA 4.811 4.811 4.335 0.476 RESID 113 (N): C 174.382 174.382 174.097 0.285 RESID 113 (N): CA 53.159 53.159 54.074 -0.915 RESID 113 (N): CB 37.067 37.067 37.190 -0.123 RESID 113 (N): H 8.908 8.908 8.349 0.559 RESID 114 (L): N 120.054 120.054 119.002 1.052 RESID 114 (L): HA 4.970 4.970 4.672 0.298 RESID 114 (L): C 177.083 177.083 175.917 1.166 RESID 114 (L): CA 53.357 53.357 52.772 0.585 RESID 114 (L): CB 46.644 46.644 46.300 0.345 RESID 114 (L): H 7.755 7.755 7.596 0.159 RESID 115 (T): N 114.182 114.182 111.427 2.755 RESID 115 (T): HA 4.646 4.646 4.754 -0.108 RESID 115 (T): CA 60.734 60.734 59.152 1.582 RESID 115 (T): CB 67.912 67.912 69.479 -1.567 RESID 115 (T): H 9.290 9.290 9.032 0.258 RESID 116 (P): HA 4.127 4.127 4.120 0.007 RESID 116 (P): C 179.374 179.374 178.545 0.829 RESID 116 (P): CA 66.457 66.457 65.944 0.513 RESID 116 (P): CB 31.684 31.684 31.737 -0.053 RESID 117 (E): N 117.008 117.008 116.109 0.899 RESID 117 (E): HA 4.114 4.114 4.270 -0.156 RESID 117 (E): C 179.571 179.571 179.252 0.319 RESID 117 (E): CA 60.454 60.454 59.518 0.936 RESID 117 (E): CB 28.894 28.894 28.783 0.111 RESID 117 (E): H 8.758 8.758 8.949 -0.191 RESID 118 (E): N 120.832 120.832 120.727 0.105 RESID 118 (E): HA 4.057 4.057 4.100 -0.043 RESID 118 (E): C 178.541 178.541 179.199 -0.658 RESID 118 (E): CA 58.898 58.898 59.517 -0.619 RESID 118 (E): CB 31.761 31.761 29.503 2.258 RESID 118 (E): H 7.787 7.787 7.794 -0.007 RESID 119 (K): N 117.729 117.729 119.007 -1.278 RESID 119 (K): HA 3.849 3.849 4.180 -0.331 RESID 119 (K): C 178.013 178.013 178.953 -0.940 RESID 119 (K): CA 60.624 60.624 59.606 1.018 RESID 119 (K): CB 32.538 32.538 32.183 0.355 RESID 119 (K): H 8.802 8.802 8.535 0.267 RESID 120 (F): N 117.996 117.996 122.210 -4.214 RESID 120 (F): HA 4.629 4.629 4.306 0.323 RESID 120 (F): C 178.739 178.739 176.497 2.242 RESID 120 (F): CA 60.474 60.474 60.964 -0.490 RESID 120 (F): CB 38.940 38.940 39.340 -0.400 RESID 120 (F): H 7.942 7.942 7.964 -0.022 RESID 121 (E): N 119.499 119.499 117.866 1.633 RESID 121 (E): HA 3.782 3.782 3.837 -0.055 RESID 121 (E): C 177.281 177.281 178.074 -0.793 RESID 121 (E): CA 59.438 59.438 58.835 0.603 RESID 121 (E): CB 29.843 29.843 29.936 -0.093 RESID 121 (E): H 7.899 7.899 8.215 -0.316 RESID 122 (V): N 115.132 115.132 117.640 -2.508 RESID 122 (V): HA 3.708 3.708 3.996 -0.288 RESID 122 (V): C 177.123 177.123 177.174 -0.051 RESID 122 (V): CA 65.126 65.126 65.448 -0.322 RESID 122 (V): CB 33.312 33.312 33.045 0.267 RESID 122 (V): H 7.658 7.658 7.601 0.057 RESID 123 (F): N 114.752 114.752 117.027 -2.275 RESID 123 (F): HA 4.553 4.553 4.642 -0.089 RESID 123 (F): C 177.798 177.798 177.049 0.749 RESID 123 (F): CA 58.306 58.306 58.176 0.130 RESID 123 (F): CB 41.041 41.041 39.153 1.888 RESID 123 (F): H 8.702 8.702 8.797 -0.095 RESID 124 (G): N 112.030 112.030 109.381 2.649 RESID 124 (G): C 174.102 174.102 174.446 -0.344 RESID 124 (G): CA 46.362 46.362 46.167 0.195 RESID 124 (G): H 8.048 8.048 8.048 0.000 RESID 125 (D): N 124.486 124.486 120.553 3.933 RESID 125 (D): HA 4.609 4.609 4.961 -0.352 RESID 125 (D): C 175.962 175.962 174.503 1.459 RESID 125 (D): CA 54.791 54.791 54.510 0.281 RESID 125 (D): CB 40.793 40.793 40.934 -0.141 RESID 125 (D): H 8.640 8.640 8.435 0.205 RESID 126 (F): N 121.546 121.546 120.164 1.382 RESID 126 (F): HA 4.396 4.396 4.681 -0.285 RESID 126 (F): C 173.028 173.028 172.734 0.294 RESID 126 (F): CA 57.772 57.772 57.766 0.006 RESID 126 (F): CB 40.010 40.010 40.413 -0.404 RESID 126 (F): H 7.591 7.591 7.931 -0.340 RESID 127 (D): N 124.320 124.320 126.542 -2.222 RESID 127 (D): HA 4.693 4.693 4.473 0.220 RESID 127 (D): CA 48.616 48.616 51.329 -2.713 RESID 127 (D): CB 41.572 41.572 41.207 0.365 RESID 127 (D): H 7.679 7.679 8.200 -0.521 RESID 128 (P): HA 4.520 4.520 3.897 0.623 RESID 128 (P): C 177.155 177.155 177.460 -0.305 RESID 128 (P): CA 65.079 65.079 64.377 0.702 RESID 128 (P): CB 34.242 34.242 31.608 2.634 RESID 129 (D): N 115.890 115.890 114.968 0.922 RESID 129 (D): HA 4.374 4.374 4.158 0.216 RESID 129 (D): C 178.339 178.339 177.258 1.081 RESID 129 (D): CA 56.480 56.480 56.128 0.352 RESID 129 (D): CB 39.995 39.995 39.646 0.349 RESID 129 (D): H 7.615 7.615 8.567 -0.952 RESID 130 (Q): N 118.538 118.538 118.415 0.123 RESID 130 (Q): HA 3.877 3.877 3.940 -0.063 RESID 130 (Q): CA 57.502 57.502 58.262 -0.760 RESID 130 (Q): CB 28.121 28.121 29.143 -1.022 RESID 130 (Q): H 7.154 7.154 7.313 -0.159 RESID 131 (Y): N 115.911 115.911 115.074 0.837 RESID 131 (Y): HA 4.952 4.952 4.720 0.232 RESID 131 (Y): C 175.160 175.160 174.963 0.197 RESID 131 (Y): CA 56.457 56.457 56.688 -0.231 RESID 131 (Y): CB 40.053 40.053 38.239 1.814 RESID 131 (Y): H 7.611 7.611 7.864 -0.253 RESID 132 (E): N 120.510 120.510 122.242 -1.732 RESID 132 (E): HA 3.938 3.938 3.898 0.040 RESID 132 (E): C 178.404 178.404 178.392 0.012 RESID 132 (E): CA 60.506 60.506 60.319 0.187 RESID 132 (E): CB 29.956 29.956 29.452 0.504 RESID 132 (E): H 7.159 7.159 7.716 -0.557 RESID 133 (E): N 118.442 118.442 119.047 -0.605 RESID 133 (E): HA 3.964 3.964 4.055 -0.091 RESID 133 (E): C 177.825 177.825 178.658 -0.833 RESID 133 (E): CA 59.421 59.421 59.429 -0.008 RESID 133 (E): CB 28.626 28.626 28.359 0.267 RESID 133 (E): H 8.608 8.608 8.733 -0.125 RESID 134 (E): N 122.120 122.120 119.109 3.011 RESID 134 (E): HA 3.952 3.952 4.038 -0.086 RESID 134 (E): C 177.954 177.954 178.322 -0.368 RESID 134 (E): CA 59.057 59.057 58.992 0.065 RESID 134 (E): CB 28.796 28.796 29.389 -0.593 RESID 134 (E): H 7.857 7.857 8.431 -0.574 RESID 135 (V): N 118.460 118.460 119.366 -0.906 RESID 135 (V): HA 3.947 3.947 3.252 0.695 RESID 135 (V): C 177.808 177.808 177.485 0.323 RESID 135 (V): CA 65.765 65.765 65.647 0.118 RESID 135 (V): CB 31.333 31.333 31.116 0.217 RESID 135 (V): H 8.369 8.369 7.380 0.989 RESID 136 (R): N 118.317 118.317 119.847 -1.530 RESID 136 (R): HA 4.027 4.027 3.868 0.159 RESID 136 (R): CA 59.477 59.477 58.553 0.924 RESID 136 (R): CB 30.067 30.067 28.681 1.385 RESID 136 (R): H 7.629 7.629 7.523 0.106 RESID 137 (E): N 120.331 120.331 117.616 2.715 RESID 137 (E): HA 3.747 3.747 4.030 -0.283 RESID 137 (E): C 178.540 178.540 178.526 0.014 RESID 137 (E): CA 59.310 59.310 58.828 0.482 RESID 137 (E): CB 29.509 29.509 29.640 -0.131 RESID 137 (E): H 8.482 8.482 7.715 0.767 RESID 138 (R): N 115.408 115.408 119.859 -4.451 RESID 138 (R): HA 3.581 3.581 4.064 -0.483 RESID 138 (R): CA 58.661 58.661 57.974 0.687 RESID 138 (R): CB 29.937 29.937 29.641 0.296 RESID 138 (R): H 8.169 8.169 7.519 0.650 RESID 139 (W): N 120.809 120.809 119.056 1.753 RESID 139 (W): HA 4.111 4.111 4.468 -0.357 RESID 139 (W): C 176.885 176.885 178.102 -1.217 RESID 139 (W): CA 58.168 58.168 58.613 -0.445 RESID 139 (W): CB 31.739 31.739 29.511 2.228 RESID 139 (W): H 7.658 7.658 7.946 -0.288 RESID 140 (G): N 111.272 111.272 105.646 5.626 RESID 140 (G): C 173.306 173.306 174.344 -1.038 RESID 140 (G): CA 46.476 46.476 46.210 0.266 RESID 140 (G): H 7.665 7.665 8.402 -0.737 RESID 141 (N): N 115.822 115.822 116.046 -0.224 RESID 141 (N): HA 5.053 5.053 4.836 0.217 RESID 141 (N): C 175.911 175.911 174.485 1.426 RESID 141 (N): CA 52.254 52.254 52.299 -0.045 RESID 141 (N): CB 38.247 38.247 39.478 -1.231 RESID 141 (N): H 8.319 8.319 8.471 -0.152 RESID 142 (T): N 109.991 109.991 113.497 -3.506 RESID 142 (T): HA 4.735 4.735 4.410 0.325 RESID 142 (T): C 175.718 175.718 174.288 1.430 RESID 142 (T): CA 61.005 61.005 62.269 -1.264 RESID 142 (T): CB 73.005 73.005 68.958 4.047 RESID 142 (T): H 7.936 7.936 8.113 -0.177 RESID 143 (D): N 124.210 124.210 124.780 -0.570 RESID 143 (D): HA 4.519 4.519 4.614 -0.095 RESID 143 (D): C 178.341 178.341 177.334 1.007 RESID 143 (D): CA 57.445 57.445 55.426 2.019 RESID 143 (D): CB 40.250 40.250 40.720 -0.470 RESID 143 (D): H 9.115 9.115 8.511 0.604 RESID 144 (A): N 121.107 121.107 123.859 -2.752 RESID 144 (A): HA 3.860 3.860 3.705 0.155 RESID 144 (A): C 178.825 178.825 178.756 0.069 RESID 144 (A): CA 54.980 54.980 54.470 0.510 RESID 144 (A): CB 18.055 18.055 16.848 1.207 RESID 144 (A): H 8.303 8.303 8.189 0.114 RESID 145 (Y): N 117.321 117.321 119.164 -1.843 RESID 145 (Y): HA 4.206 4.206 4.114 0.092 RESID 145 (Y): C 177.475 177.475 177.318 0.157 RESID 145 (Y): CA 62.440 62.440 61.489 0.951 RESID 145 (Y): CB 40.172 40.172 38.119 2.053 RESID 145 (Y): H 8.063 8.063 8.435 -0.372 RESID 146 (R): N 119.816 119.816 118.404 1.412 RESID 146 (R): HA 3.909 3.909 3.922 -0.013 RESID 146 (R): C 179.507 179.507 178.512 0.995 RESID 146 (R): CA 60.249 60.249 59.919 0.331 RESID 146 (R): CB 30.035 30.035 29.936 0.100 RESID 146 (R): H 7.935 7.935 8.361 -0.426 RESID 147 (Q): N 118.389 118.389 118.214 0.175 RESID 147 (Q): HA 4.099 4.099 4.129 -0.030 RESID 147 (Q): C 178.835 178.835 178.554 0.281 RESID 147 (Q): CA 59.207 59.207 58.487 0.720 RESID 147 (Q): CB 28.656 28.656 28.268 0.388 RESID 147 (Q): H 8.857 8.857 8.197 0.660 RESID 148 (S): N 115.484 115.484 116.802 -1.318 RESID 148 (S): HA 4.913 4.913 4.534 0.379 RESID 148 (S): C 177.897 177.897 176.062 1.835 RESID 148 (S): CA 61.479 61.479 60.970 0.509 RESID 148 (S): CB 63.374 63.374 63.166 0.208 RESID 148 (S): H 8.564 8.564 8.394 0.170 RESID 149 (K): N 122.355 122.355 122.309 0.046 RESID 149 (K): HA 3.951 3.951 3.814 0.137 RESID 149 (K): CA 58.368 58.368 59.166 -0.798 RESID 149 (K): CB 31.243 31.243 32.316 -1.073 RESID 149 (K): H 8.328 8.328 7.954 0.374 RESID 150 (E): N 117.410 117.410 116.753 0.657 RESID 150 (E): HA 4.071 4.071 4.131 -0.060 RESID 150 (E): C 178.835 178.835 179.095 -0.260 RESID 150 (E): CA 58.791 58.791 58.660 0.131 RESID 150 (E): CB 29.768 29.768 29.607 0.161 RESID 150 (E): H 7.364 7.364 7.635 -0.271 RESID 151 (K): N 119.018 119.018 116.555 2.463 RESID 151 (K): HA 3.851 3.851 4.373 -0.522 RESID 151 (K): C 178.753 178.753 178.603 0.150 RESID 151 (K): CA 59.454 59.454 58.585 0.869 RESID 151 (K): CB 33.102 33.102 33.174 -0.072 RESID 151 (K): H 8.331 8.331 7.466 0.865 RESID 152 (T): N 105.346 105.346 113.003 -7.657 RESID 152 (T): HA 2.723 2.723 3.682 -0.959 RESID 152 (T): C 177.232 177.232 176.254 0.978 RESID 152 (T): CA 63.005 63.005 62.927 0.078 RESID 152 (T): CB 70.232 70.232 67.963 2.269 RESID 152 (T): H 8.292 8.292 8.429 -0.137 RESID 153 (A): N 123.929 123.929 125.822 -1.893 RESID 153 (A): HA 4.179 4.179 4.175 0.004 RESID 153 (A): C 178.773 178.773 178.747 0.026 RESID 153 (A): CA 55.167 55.167 54.848 0.319 RESID 153 (A): CB 18.583 18.583 17.977 0.605 RESID 153 (A): H 7.126 7.126 8.011 -0.885 RESID 154 (S): N 108.332 108.332 111.818 -3.486 RESID 154 (S): HA 4.620 4.620 4.635 -0.015 RESID 154 (S): C 174.986 174.986 173.646 1.340 RESID 154 (S): CA 57.658 57.658 56.931 0.727 RESID 154 (S): CB 63.980 63.980 63.469 0.511 RESID 154 (S): H 7.540 7.540 8.199 -0.659 RESID 155 (Y): N 121.672 121.672 122.520 -0.848 RESID 155 (Y): HA 5.090 5.090 4.210 0.880 RESID 155 (Y): C 177.896 177.896 176.284 1.612 RESID 155 (Y): CA 54.515 54.515 58.956 -4.441 RESID 155 (Y): CB 36.615 36.615 38.382 -1.767 RESID 155 (Y): H 7.296 7.296 7.603 -0.307 RESID 156 (T): N 115.893 115.893 114.244 1.649 RESID 156 (T): HA 4.886 4.886 4.798 0.088 RESID 156 (T): C 175.990 175.990 176.013 -0.023 RESID 156 (T): CA 60.033 60.033 59.626 0.408 RESID 156 (T): CB 72.192 72.192 71.761 0.431 RESID 156 (T): H 9.791 9.791 7.783 2.008 RESID 157 (K): N 121.169 121.169 120.958 0.211 RESID 157 (K): HA 3.959 3.959 4.274 -0.315 RESID 157 (K): C 177.139 177.139 178.421 -1.282 RESID 157 (K): CA 61.705 61.705 60.494 1.211 RESID 157 (K): CB 32.128 32.128 31.554 0.574 RESID 157 (K): H 9.313 9.313 9.106 0.207 RESID 158 (E): N 115.594 115.594 119.488 -3.894 RESID 158 (E): HA 3.995 3.995 4.244 -0.249 RESID 158 (E): C 179.493 179.493 177.926 1.567 RESID 158 (E): CA 59.877 59.877 58.532 1.345 RESID 158 (E): CB 29.083 29.083 28.449 0.634 RESID 158 (E): H 8.413 8.413 8.203 0.210 RESID 159 (D): N 119.337 119.337 120.726 -1.389 RESID 159 (D): HA 4.163 4.163 4.177 -0.014 RESID 159 (D): C 177.065 177.065 178.007 -0.942 RESID 159 (D): CA 57.308 57.308 56.638 0.670 RESID 159 (D): CB 40.667 40.667 40.182 0.485 RESID 159 (D): H 7.329 7.329 7.668 -0.339 RESID 160 (W): N 117.384 117.384 120.341 -2.957 RESID 160 (W): HA 4.391 4.391 4.282 0.109 RESID 160 (W): C 178.357 178.357 178.471 -0.114 RESID 160 (W): CA 60.353 60.353 59.206 1.147 RESID 160 (W): CB 29.756 29.756 29.662 0.094 RESID 160 (W): H 7.872 7.872 7.597 0.275 RESID 161 (Q): N 118.338 118.338 118.265 0.073 RESID 161 (Q): HA 3.833 3.833 3.864 -0.031 RESID 161 (Q): C 177.066 177.066 178.230 -1.164 RESID 161 (Q): CA 58.493 58.493 58.642 -0.149 RESID 161 (Q): CB 29.093 29.093 28.126 0.967 RESID 161 (Q): H 8.823 8.823 9.069 -0.246 RESID 162 (R): N 120.833 120.833 120.348 0.485 RESID 162 (R): HA 4.050 4.050 4.330 -0.280 RESID 162 (R): C 178.447 178.447 178.129 0.318 RESID 162 (R): CA 59.725 59.725 57.686 2.039 RESID 162 (R): CB 28.898 28.898 29.529 -0.631 RESID 162 (R): H 7.662 7.662 7.868 -0.206 RESID 163 (I): N 119.478 119.478 119.929 -0.451 RESID 163 (I): HA 3.282 3.282 3.693 -0.411 RESID 163 (I): C 178.936 178.936 178.046 0.890 RESID 163 (I): CA 65.831 65.831 64.163 1.668 RESID 163 (I): CB 38.371 38.371 36.809 1.562 RESID 163 (I): H 8.009 8.009 7.803 0.206 RESID 164 (Q): N 122.219 122.219 119.739 2.480 RESID 164 (Q): HA 4.017 4.017 3.932 0.086 RESID 164 (Q): C 178.019 178.019 177.751 0.268 RESID 164 (Q): CA 58.242 58.242 59.437 -1.195 RESID 164 (Q): CB 28.576 28.576 28.570 0.006 RESID 164 (Q): H 8.441 8.441 7.700 0.741 RESID 165 (D): N 121.480 121.480 118.507 2.973 RESID 165 (D): HA 4.373 4.373 4.579 -0.206 RESID 165 (D): C 180.142 180.142 178.698 1.444 RESID 165 (D): CA 57.720 57.720 56.697 1.023 RESID 165 (D): CB 39.564 39.564 39.727 -0.163 RESID 165 (D): H 8.843 8.843 7.805 1.038 RESID 166 (E): N 120.939 120.939 120.174 0.765 RESID 166 (E): HA 3.962 3.962 4.044 -0.082 RESID 166 (E): C 180.021 180.021 178.813 1.208 RESID 166 (E): CA 59.354 59.354 58.846 0.507 RESID 166 (E): CB 29.524 29.524 29.710 -0.186 RESID 166 (E): H 8.482 8.482 7.744 0.738 RESID 167 (A): N 123.816 123.816 121.330 2.486 RESID 167 (A): HA 4.206 4.206 4.040 0.166 RESID 167 (A): C 180.762 180.762 179.105 1.657 RESID 167 (A): CA 55.303 55.303 54.825 0.478 RESID 167 (A): CB 17.851 17.851 18.450 -0.599 RESID 167 (A): H 8.043 8.043 7.730 0.313 RESID 168 (D): N 120.367 120.367 118.948 1.419 RESID 168 (D): HA 4.409 4.409 4.433 -0.024 RESID 168 (D): C 178.772 178.772 178.100 0.672 RESID 168 (D): CA 57.423 57.423 56.467 0.957 RESID 168 (D): CB 40.268 40.268 40.016 0.252 RESID 168 (D): H 8.937 8.937 8.398 0.539 RESID 169 (E): N 121.207 121.207 120.148 1.059 RESID 169 (E): HA 4.109 4.109 4.069 0.040 RESID 169 (E): C 178.804 178.804 178.861 -0.057 RESID 169 (E): CA 59.319 59.319 58.725 0.594 RESID 169 (E): CB 28.912 28.912 29.348 -0.436 RESID 169 (E): H 8.131 8.131 7.620 0.511 RESID 170 (L): N 120.798 120.798 120.648 0.150 RESID 170 (L): HA 4.108 4.108 4.212 -0.104 RESID 170 (L): C 179.005 179.005 179.106 -0.101 RESID 170 (L): CA 58.216 58.216 58.492 -0.276 RESID 170 (L): CB 41.823 41.823 41.647 0.176 RESID 170 (L): H 7.716 7.716 7.613 0.103 RESID 171 (T): N 118.410 118.410 113.434 4.976 RESID 171 (T): HA 4.033 4.033 3.950 0.083 RESID 171 (T): C 175.722 175.722 177.083 -1.361 RESID 171 (T): CA 68.211 68.211 66.153 2.058 RESID 171 (T): CB 68.433 68.433 68.193 0.240 RESID 171 (T): H 8.787 8.787 7.758 1.029 RESID 172 (R): N 118.962 118.962 121.832 -2.870 RESID 172 (R): HA 3.889 3.889 4.047 -0.158 RESID 172 (R): C 179.615 179.615 178.865 0.750 RESID 172 (R): CA 60.412 60.412 58.993 1.419 RESID 172 (R): CB 30.117 30.117 29.222 0.895 RESID 172 (R): H 8.174 8.174 7.698 0.476 RESID 173 (R): N 120.525 120.525 119.796 0.729 RESID 173 (R): HA 4.016 4.016 4.158 -0.142 RESID 173 (R): C 175.625 175.625 178.838 -3.213 RESID 173 (R): CA 59.615 59.615 59.232 0.383 RESID 173 (R): CB 30.725 30.725 29.641 1.084 RESID 173 (R): H 8.059 8.059 7.779 0.280 RESID 174 (F): N 118.413 118.413 119.734 -1.321 RESID 174 (F): HA 4.304 4.304 4.309 -0.005 RESID 174 (F): C 178.136 178.136 178.188 -0.052 RESID 174 (F): CA 63.652 63.652 61.976 1.676 RESID 174 (F): CB 40.569 40.569 38.466 2.103 RESID 174 (F): H 8.605 8.605 9.029 -0.424 RESID 175 (V): N 118.869 118.869 119.472 -0.603 RESID 175 (V): HA 3.390 3.390 3.627 -0.237 RESID 175 (V): C 177.122 177.122 177.768 -0.646 RESID 175 (V): CA 67.391 67.391 66.486 0.905 RESID 175 (V): CB 31.778 31.778 30.954 0.824 RESID 175 (V): H 8.801 8.801 8.635 0.166 RESID 176 (A): N 120.263 120.263 122.174 -1.911 RESID 176 (A): HA 4.170 4.170 4.067 0.103 RESID 176 (A): C 181.667 181.667 179.694 1.973 RESID 176 (A): CA 55.159 55.159 55.326 -0.167 RESID 176 (A): CB 17.793 17.793 18.328 -0.535 RESID 176 (A): H 8.039 8.039 8.355 -0.316 RESID 177 (L): N 121.378 121.378 117.669 3.709 RESID 177 (L): HA 3.944 3.944 4.048 -0.104 RESID 177 (L): C 178.692 178.692 178.701 -0.009 RESID 177 (L): CA 58.702 58.702 57.443 1.259 RESID 177 (L): CB 41.555 41.555 41.136 0.419 RESID 177 (L): H 7.651 7.651 8.382 -0.731 RESID 178 (M): N 118.605 118.605 118.609 -0.004 RESID 178 (M): HA 3.560 3.560 3.643 -0.083 RESID 178 (M): C 181.525 181.525 178.678 2.847 RESID 178 (M): CA 59.768 59.768 58.908 0.860 RESID 178 (M): CB 33.574 33.574 31.700 1.874 RESID 178 (M): H 7.956 7.956 8.081 -0.125 RESID 179 (D): N 121.234 121.234 120.070 1.164 RESID 179 (D): HA 4.373 4.373 4.380 -0.007 RESID 179 (D): C 177.757 177.757 177.339 0.418 RESID 179 (D): CA 57.006 57.006 56.796 0.210 RESID 179 (D): CB 39.984 39.984 40.773 -0.789 RESID 179 (D): H 9.035 9.035 8.023 1.012 RESID 180 (A): N 120.158 120.158 119.700 0.458 RESID 180 (A): HA 4.365 4.365 4.139 0.226 RESID 180 (A): C 177.950 177.950 178.352 -0.402 RESID 180 (A): CA 52.348 52.348 52.659 -0.311 RESID 180 (A): CB 19.179 19.179 18.640 0.539 RESID 180 (A): H 7.683 7.683 7.265 0.418 RESID 181 (G): N 107.101 107.101 106.207 0.894 RESID 181 (G): C 175.669 175.669 174.450 1.219 RESID 181 (G): CA 45.541 45.541 44.850 0.691 RESID 181 (G): H 7.927 7.927 7.785 0.141 RESID 182 (E): N 120.004 120.004 120.187 -0.183 RESID 182 (E): HA 4.701 4.701 4.732 -0.031 RESID 182 (E): CA 54.247 54.247 53.125 1.122 RESID 182 (E): CB 28.670 28.670 29.767 -1.097 RESID 182 (E): H 7.912 7.912 7.727 0.185 RESID 183 (P): HA 4.728 4.728 4.584 0.144 RESID 183 (P): C 177.189 177.189 177.297 -0.108 RESID 183 (P): CA 62.636 62.636 62.821 -0.185 RESID 183 (P): CB 33.034 33.034 32.250 0.784 RESID 184 (A): N 125.010 125.010 123.679 1.331 RESID 184 (A): HA 3.396 3.396 3.670 -0.274 RESID 184 (A): C 173.398 173.398 177.121 -3.723 RESID 184 (A): CA 54.261 54.261 53.988 0.273 RESID 184 (A): CB 19.285 19.285 18.225 1.060 RESID 184 (A): H 9.112 9.112 8.785 0.327 RESID 185 (D): N 106.988 106.988 116.056 -9.068 RESID 185 (D): HA 4.485 4.485 4.546 -0.061 RESID 185 (D): C 176.800 176.800 175.826 0.974 RESID 185 (D): CA 51.008 51.008 53.670 -2.663 RESID 185 (D): CB 39.468 39.468 40.526 -1.058 RESID 185 (D): H 7.375 7.375 8.288 -0.913 RESID 186 (S): N 113.365 113.365 115.216 -1.851 RESID 186 (S): HA 4.349 4.349 4.489 -0.140 RESID 186 (S): C 174.737 174.737 175.453 -0.716 RESID 186 (S): CA 57.828 57.828 56.666 1.162 RESID 186 (S): CB 65.878 65.878 65.128 0.750 RESID 186 (S): H 7.696 7.696 7.407 0.289 RESID 187 (E): N 121.843 121.843 125.184 -3.341 RESID 187 (E): HA 3.703 3.703 4.009 -0.306 RESID 187 (E): C 178.232 178.232 178.849 -0.617 RESID 187 (E): CA 60.728 60.728 60.498 0.230 RESID 187 (E): CB 29.327 29.327 29.368 -0.041 RESID 187 (E): H 9.078 9.078 8.936 0.142 RESID 188 (G): N 103.283 103.283 107.052 -3.769 RESID 188 (G): C 176.869 176.869 175.753 1.116 RESID 188 (G): CA 47.233 47.233 46.892 0.341 RESID 188 (G): H 8.692 8.692 8.033 0.659 RESID 189 (A): N 125.657 125.657 125.012 0.645 RESID 189 (A): HA 4.047 4.047 4.044 0.003 RESID 189 (A): C 179.581 179.581 179.423 0.158 RESID 189 (A): CA 55.451 55.451 54.742 0.709 RESID 189 (A): CB 18.294 18.294 18.282 0.012 RESID 189 (A): H 7.713 7.713 7.660 0.053 RESID 190 (M): N 117.427 117.427 117.496 -0.069 RESID 190 (M): HA 4.087 4.087 3.978 0.109 RESID 190 (M): C 178.703 178.703 177.853 0.850 RESID 190 (M): CA 60.533 60.533 58.809 1.724 RESID 190 (M): CB 33.787 33.787 32.427 1.360 RESID 190 (M): H 8.583 8.583 8.619 -0.036 RESID 191 (D): N 119.773 119.773 120.689 -0.916 RESID 191 (D): HA 4.279 4.279 4.327 -0.048 RESID 191 (D): C 178.510 178.510 178.532 -0.022 RESID 191 (D): CA 57.263 57.263 57.285 -0.022 RESID 191 (D): CB 39.160 39.160 39.991 -0.831 RESID 191 (D): H 8.834 8.834 8.256 0.578 RESID 192 (A): N 123.732 123.732 121.919 1.813 RESID 192 (A): HA 3.910 3.910 3.955 -0.045 RESID 192 (A): C 179.009 179.009 179.583 -0.574 RESID 192 (A): CA 55.401 55.401 54.912 0.489 RESID 192 (A): CB 15.776 15.776 17.575 -1.799 RESID 192 (A): H 7.540 7.540 7.610 -0.070 RESID 193 (A): N 120.769 120.769 121.146 -0.377 RESID 193 (A): HA 4.354 4.354 4.238 0.116 RESID 193 (A): C 179.458 179.458 179.471 -0.013 RESID 193 (A): CA 55.620 55.620 55.296 0.324 RESID 193 (A): CB 18.502 18.502 18.429 0.073 RESID 193 (A): H 8.440 8.440 7.794 0.646 RESID 194 (E): N 121.975 121.975 117.504 4.471 RESID 194 (E): HA 4.371 4.371 4.032 0.339 RESID 194 (E): C 178.606 178.606 178.174 0.432 RESID 194 (E): CA 58.904 58.904 59.425 -0.521 RESID 194 (E): CB 27.359 27.359 28.921 -1.562 RESID 194 (E): H 8.806 8.806 8.205 0.601 RESID 195 (D): N 121.176 121.176 119.643 1.533 RESID 195 (D): HA 4.426 4.426 4.419 0.007 RESID 195 (D): C 179.914 179.914 178.341 1.573 RESID 195 (D): CA 57.475 57.475 57.088 0.387 RESID 195 (D): CB 39.683 39.683 41.072 -1.389 RESID 195 (D): H 8.250 8.250 7.725 0.525 RESID 196 (H): N 124.831 124.831 119.534 5.297 RESID 196 (H): HA 4.143 4.143 4.324 -0.181 RESID 196 (H): C 177.773 177.773 177.363 0.410 RESID 196 (H): CA 61.599 61.599 59.783 1.815 RESID 196 (H): CB 31.552 31.552 30.477 1.075 RESID 196 (H): H 8.842 8.842 8.046 0.796 RESID 197 (R): N 123.018 123.018 120.218 2.800 RESID 197 (R): HA 3.004 3.004 3.296 -0.292 RESID 197 (R): C 178.621 178.621 178.620 0.001 RESID 197 (R): CA 60.179 60.179 59.748 0.431 RESID 197 (R): CB 30.426 30.426 30.109 0.317 RESID 197 (R): H 8.325 8.325 8.246 0.079 RESID 198 (Q): N 115.046 115.046 116.809 -1.763 RESID 198 (Q): HA 3.778 3.778 3.983 -0.205 RESID 198 (Q): C 178.999 178.999 178.857 0.142 RESID 198 (Q): CA 58.442 58.442 58.375 0.067 RESID 198 (Q): CB 27.761 27.761 28.018 -0.257 RESID 198 (Q): H 8.371 8.371 7.948 0.423 RESID 199 (G): N 109.022 109.022 108.234 0.788 RESID 199 (G): C 175.396 175.396 175.681 -0.285 RESID 199 (G): CA 47.052 47.052 46.505 0.547 RESID 199 (G): H 8.185 8.185 7.845 0.340 RESID 200 (I): N 123.296 123.296 122.574 0.722 RESID 200 (I): HA 3.451 3.451 4.067 -0.616 RESID 200 (I): C 178.377 178.377 176.478 1.899 RESID 200 (I): CA 65.617 65.617 61.346 4.271 RESID 200 (I): CB 36.693 36.693 37.060 -0.367 RESID 200 (I): H 7.436 7.436 7.718 -0.282 RESID 201 (A): N 121.295 121.295 124.456 -3.161 RESID 201 (A): HA 4.565 4.565 4.129 0.436 RESID 201 (A): C 179.525 179.525 179.801 -0.276 RESID 201 (A): CA 53.110 53.110 54.617 -1.507 RESID 201 (A): CB 18.074 18.074 18.509 -0.434 RESID 201 (A): H 7.746 7.746 8.187 -0.441 RESID 202 (R): N 115.771 115.771 117.611 -1.840 RESID 202 (R): HA 3.889 3.889 4.001 -0.112 RESID 202 (R): C 178.002 178.002 178.401 -0.399 RESID 202 (R): CA 58.396 58.396 58.713 -0.317 RESID 202 (R): CB 31.285 31.285 30.368 0.917 RESID 202 (R): H 7.992 7.992 7.673 0.319 RESID 203 (N): N 112.255 112.255 114.057 -1.802 RESID 203 (N): HA 4.492 4.492 4.387 0.105 RESID 203 (N): C 179.670 179.670 174.887 4.783 RESID 203 (N): CA 53.932 53.932 54.468 -0.536 RESID 203 (N): CB 40.583 40.583 38.026 2.557 RESID 203 (N): H 7.780 7.780 7.612 0.168 RESID 204 (H): N 118.323 118.323 113.067 5.256 RESID 204 (H): HA 4.615 4.615 4.712 -0.097 RESID 204 (H): C 172.094 172.094 173.315 -1.221 RESID 204 (H): CA 59.189 59.189 57.546 1.643 RESID 204 (H): CB 32.953 32.953 33.227 -0.274 RESID 204 (H): H 8.599 8.599 7.278 1.321 RESID 205 (Y): N 111.784 111.784 114.141 -2.357 RESID 205 (Y): HA 4.324 4.324 4.668 -0.344 RESID 205 (Y): C 173.274 173.274 173.492 -0.218 RESID 205 (Y): CA 56.395 56.395 56.790 -0.395 RESID 205 (Y): CB 39.387 39.387 39.334 0.053 RESID 205 (Y): H 7.208 7.208 7.723 -0.515 RESID 206 (D): N 116.772 116.772 123.414 -6.642 RESID 206 (D): HA 4.045 4.045 4.454 -0.409 RESID 206 (D): C 175.574 175.574 176.062 -0.488 RESID 206 (D): CA 56.411 56.411 55.202 1.209 RESID 206 (D): CB 40.246 40.246 39.693 0.553 RESID 206 (D): H 8.291 8.291 8.533 -0.242 RESID 207 (C): N 126.400 126.400 121.459 4.941 RESID 207 (C): HA 4.706 4.706 4.807 -0.101 RESID 207 (C): C 172.727 172.727 174.652 -1.925 RESID 207 (C): CA 57.875 57.875 58.612 -0.737 RESID 207 (C): CB 26.980 26.980 29.832 -2.852 RESID 207 (C): H 7.526 7.526 8.050 -0.524 RESID 208 (G): N 113.539 113.539 111.849 1.690 RESID 208 (G): C 173.758 173.758 174.799 -1.041 RESID 208 (G): CA 44.568 44.568 43.826 0.742 RESID 208 (G): H 8.431 8.431 8.217 0.214 RESID 209 (Y): N 116.781 116.781 119.806 -3.025 RESID 209 (Y): HA 4.023 4.023 4.225 -0.202 RESID 209 (Y): C 178.056 178.056 178.046 0.010 RESID 209 (Y): CA 65.058 65.058 61.098 3.960 RESID 209 (Y): CB 38.130 38.130 38.299 -0.169 RESID 209 (Y): H 8.405 8.405 9.046 -0.641 RESID 210 (E): N 120.275 120.275 119.252 1.023 RESID 210 (E): HA 4.097 4.097 4.115 -0.018 RESID 210 (E): C 179.035 179.035 178.817 0.218 RESID 210 (E): CA 60.149 60.149 59.070 1.079 RESID 210 (E): CB 28.289 28.289 28.602 -0.313 RESID 210 (E): H 8.942 8.942 8.850 0.092 RESID 211 (M): N 120.785 120.785 119.501 1.284 RESID 211 (M): HA 4.277 4.277 4.261 0.016 RESID 211 (M): C 177.394 177.394 177.707 -0.313 RESID 211 (M): CA 57.341 57.341 57.160 0.180 RESID 211 (M): CB 31.808 31.808 32.053 -0.245 RESID 211 (M): H 7.990 7.990 8.018 -0.028 RESID 212 (H): N 120.037 120.037 118.613 1.424 RESID 212 (H): HA 4.051 4.051 4.095 -0.044 RESID 212 (H): C 177.878 177.878 177.470 0.408 RESID 212 (H): CA 59.447 59.447 59.156 0.291 RESID 212 (H): CB 33.661 33.661 30.448 3.213 RESID 212 (H): H 8.664 8.664 8.203 0.461 RESID 213 (T): N 107.355 107.355 112.717 -5.362 RESID 213 (T): HA 3.758 3.758 3.833 -0.075 RESID 213 (T): C 175.832 175.832 175.903 -0.071 RESID 213 (T): CA 65.631 65.631 66.379 -0.748 RESID 213 (T): CB 68.547 68.547 68.740 -0.193 RESID 213 (T): H 8.342 8.342 7.673 0.669 RESID 214 (C): N 122.636 122.636 121.537 1.099 RESID 214 (C): HA 4.028 4.028 4.080 -0.052 RESID 214 (C): C 177.653 177.653 177.325 0.328 RESID 214 (C): CA 60.545 60.545 62.088 -1.543 RESID 214 (C): CB 36.093 36.093 25.929 10.164 RESID 214 (C): H 7.295 7.295 7.551 -0.256 RESID 215 (L): N 122.021 122.021 118.693 3.328 RESID 215 (L): HA 3.478 3.478 4.030 -0.552 RESID 215 (L): C 176.567 176.567 179.041 -2.474 RESID 215 (L): CA 57.666 57.666 57.120 0.546 RESID 215 (L): CB 41.068 41.068 40.642 0.426 RESID 215 (L): H 8.163 8.163 7.538 0.625 RESID 216 (G): N 101.954 101.954 107.597 -5.643 RESID 216 (G): C 174.545 174.545 176.273 -1.728 RESID 216 (G): CA 47.531 47.531 47.177 0.354 RESID 216 (G): H 8.061 8.061 7.986 0.075 RESID 217 (E): N 115.494 115.494 120.704 -5.210 RESID 217 (E): HA 4.022 4.022 4.369 -0.347 RESID 217 (E): C 180.055 180.055 179.076 0.979 RESID 217 (E): CA 58.558 58.558 58.435 0.122 RESID 217 (E): CB 28.982 28.982 29.266 -0.284 RESID 217 (E): H 7.665 7.665 7.659 0.006 RESID 218 (M): N 123.559 123.559 117.838 5.721 RESID 218 (M): HA 4.108 4.108 4.392 -0.284 RESID 218 (M): C 179.022 179.022 178.199 0.823 RESID 218 (M): CA 58.294 58.294 55.878 2.416 RESID 218 (M): CB 31.858 31.858 31.820 0.038 RESID 218 (M): H 7.695 7.695 7.723 -0.028 RESID 219 (Y): N 115.943 115.943 118.981 -3.038 RESID 219 (Y): HA 4.210 4.210 4.257 -0.047 RESID 219 (Y): C 176.345 176.345 177.592 -1.247 RESID 219 (Y): CA 56.844 56.844 60.367 -3.523 RESID 219 (Y): CB 36.205 36.205 38.776 -2.571 RESID 219 (Y): H 7.647 7.647 7.739 -0.092 RESID 220 (V): N 109.492 109.492 113.542 -4.050 RESID 220 (V): HA 3.992 3.992 3.937 0.055 RESID 220 (V): C 176.069 176.069 177.009 -0.940 RESID 220 (V): CA 62.230 62.230 64.683 -2.453 RESID 220 (V): CB 32.986 32.986 32.026 0.960 RESID 220 (V): H 6.867 6.867 7.393 -0.526 RESID 221 (S): N 115.769 115.769 114.820 0.949 RESID 221 (S): HA 4.342 4.342 4.315 0.027 RESID 221 (S): C 174.451 174.451 174.883 -0.432 RESID 221 (S): CA 60.195 60.195 58.759 1.436 RESID 221 (S): CB 63.468 63.468 63.947 -0.479 RESID 221 (S): H 8.324 8.324 7.738 0.586 RESID 222 (D): N 122.593 122.593 123.267 -0.674 RESID 222 (D): HA 4.947 4.947 4.653 0.294 RESID 222 (D): C 176.099 176.099 177.078 -0.979 RESID 222 (D): CA 52.671 52.671 54.243 -1.572 RESID 222 (D): CB 41.530 41.530 42.360 -0.830 RESID 222 (D): H 8.445 8.445 7.713 0.732 RESID 223 (E): N 124.517 124.517 128.116 -3.599 RESID 223 (E): HA 4.356 4.356 4.123 0.233 RESID 223 (E): C 177.551 177.551 178.177 -0.626 RESID 223 (E): CA 58.612 58.612 59.017 -0.405 RESID 223 (E): CB 29.295 29.295 29.150 0.145 RESID 223 (E): H 8.871 8.871 8.926 -0.055 RESID 224 (R): N 117.891 117.891 118.450 -0.559 RESID 224 (R): HA 4.082 4.082 4.031 0.051 RESID 224 (R): C 181.141 181.141 178.086 3.055 RESID 224 (R): CA 58.545 58.545 59.235 -0.690 RESID 224 (R): CB 30.732 30.732 29.407 1.325 RESID 224 (R): H 8.447 8.447 7.776 0.671 RESID 225 (F): N 117.513 117.513 118.376 -0.863 RESID 225 (F): HA 4.057 4.057 4.307 -0.250 RESID 225 (F): C 178.185 178.185 177.533 0.652 RESID 225 (F): CA 61.886 61.886 61.078 0.808 RESID 225 (F): CB 39.646 39.646 38.438 1.208 RESID 225 (F): H 7.735 7.735 8.122 -0.387 RESID 226 (T): N 116.397 116.397 117.160 -0.763 RESID 226 (T): HA 3.690 3.690 3.840 -0.150 RESID 226 (T): C 176.108 176.108 176.393 -0.285 RESID 226 (T): CA 67.219 67.219 67.453 -0.234 RESID 226 (T): CB 68.688 68.688 68.510 0.178 RESID 226 (T): H 8.417 8.417 7.825 0.592 RESID 227 (R): N 116.543 116.543 121.220 -4.677 RESID 227 (R): HA 3.964 3.964 4.079 -0.115 RESID 227 (R): C 178.922 178.922 178.695 0.227 RESID 227 (R): CA 59.353 59.353 59.770 -0.417 RESID 227 (R): CB 30.354 30.354 30.186 0.168 RESID 227 (R): H 8.282 8.282 8.701 -0.419 RESID 228 (N): N 116.790 116.790 116.183 0.607 RESID 228 (N): HA 4.576 4.576 4.457 0.118 RESID 228 (N): C 177.740 177.740 177.015 0.725 RESID 228 (N): CA 55.458 55.458 55.800 -0.342 RESID 228 (N): CB 38.157 38.157 38.263 -0.105 RESID 228 (N): H 7.091 7.091 7.606 -0.515 RESID 229 (I): N 122.473 122.473 119.241 3.232 RESID 229 (I): HA 3.814 3.814 3.945 -0.131 RESID 229 (I): C 178.549 178.549 177.631 0.918 RESID 229 (I): CA 65.132 65.132 64.317 0.815 RESID 229 (I): CB 39.627 39.627 38.625 1.002 RESID 229 (I): H 8.470 8.470 8.202 0.268 RESID 230 (D): N 118.965 118.965 120.529 -1.564 RESID 230 (D): HA 4.660 4.660 4.556 0.104 RESID 230 (D): C 177.426 177.426 177.904 -0.478 RESID 230 (D): CA 55.758 55.758 56.109 -0.352 RESID 230 (D): CB 39.019 39.019 40.022 -1.003 RESID 230 (D): H 9.061 9.061 8.889 0.172 RESID 231 (A): N 123.431 123.431 122.711 0.720 RESID 231 (A): HA 4.045 4.045 3.963 0.082 RESID 231 (A): C 179.506 179.506 178.369 1.137 RESID 231 (A): CA 54.896 54.896 54.550 0.346 RESID 231 (A): CB 18.258 18.258 18.113 0.145 RESID 231 (A): H 7.099 7.099 7.765 -0.666 RESID 232 (A): N 115.904 115.904 119.098 -3.194 RESID 232 (A): HA 4.188 4.188 4.271 -0.083 RESID 232 (A): C 178.168 178.168 176.969 1.199 RESID 232 (A): CA 53.726 53.726 52.877 0.850 RESID 232 (A): CB 19.726 19.726 19.990 -0.264 RESID 232 (A): H 7.467 7.467 7.873 -0.406 RESID 233 (K): N 116.443 116.443 115.115 1.328 RESID 233 (K): HA 4.457 4.457 4.619 -0.162 RESID 233 (K): CA 54.429 54.429 54.115 0.314 RESID 233 (K): CB 34.938 34.938 32.461 2.477 RESID 233 (K): H 6.702 6.702 7.786 -1.084 RESID 234 (P): HA 4.283 4.283 4.473 -0.190 RESID 234 (P): C 177.388 177.388 177.606 -0.218 RESID 234 (P): CA 64.155 64.155 63.262 0.893 RESID 234 (P): CB 31.775 31.775 31.909 -0.134 RESID 235 (G): N 112.598 112.598 111.885 0.713 RESID 235 (G): C 174.838 174.838 175.913 -1.075 RESID 235 (G): CA 45.122 45.122 45.283 -0.161 RESID 235 (G): H 8.726 8.726 8.602 0.124 RESID 236 (L): N 126.543 126.543 120.252 6.291 RESID 236 (L): HA 4.264 4.264 4.179 0.085 RESID 236 (L): C 177.274 177.274 178.290 -1.016 RESID 236 (L): CA 58.013 58.013 57.670 0.343 RESID 236 (L): CB 41.669 41.669 41.341 0.328 RESID 236 (L): H 7.921 7.921 7.206 0.715 RESID 237 (A): N 125.981 125.981 121.082 4.899 RESID 237 (A): HA 3.773 3.773 4.029 -0.256 RESID 237 (A): C 179.070 179.070 179.296 -0.226 RESID 237 (A): CA 56.547 56.547 54.936 1.611 RESID 237 (A): CB 18.088 18.088 17.874 0.214 RESID 237 (A): H 10.961 10.961 8.495 2.466 RESID 238 (A): N 118.198 118.198 121.436 -3.238 RESID 238 (A): HA 3.790 3.790 4.057 -0.267 RESID 238 (A): C 178.912 178.912 179.213 -0.301 RESID 238 (A): CA 54.698 54.698 54.696 0.002 RESID 238 (A): CB 17.646 17.646 18.334 -0.688 RESID 238 (A): H 8.188 8.188 7.707 0.481 RESID 239 (Y): N 121.129 121.129 120.274 0.855 RESID 239 (Y): HA 4.073 4.073 4.445 -0.372 RESID 239 (Y): C 177.760 177.760 177.477 0.283 RESID 239 (Y): CA 62.241 62.241 61.462 0.779 RESID 239 (Y): CB 39.925 39.925 38.843 1.082 RESID 239 (Y): H 7.938 7.938 7.944 -0.006 RESID 240 (M): N 116.413 116.413 117.248 -0.835 RESID 240 (M): HA 3.288 3.288 4.153 -0.865 RESID 240 (M): C 177.911 177.911 177.897 0.014 RESID 240 (M): CA 60.402 60.402 59.261 1.141 RESID 240 (M): CB 33.193 33.193 32.156 1.037 RESID 240 (M): H 9.197 9.197 8.178 1.019 RESID 241 (R): N 118.336 118.336 120.971 -2.635 RESID 241 (R): HA 3.386 3.386 3.768 -0.382 RESID 241 (R): C 178.167 178.167 177.686 0.481 RESID 241 (R): CA 60.834 60.834 59.572 1.262 RESID 241 (R): CB 28.264 28.264 29.763 -1.499 RESID 241 (R): H 8.562 8.562 7.753 0.809 RESID 242 (D): N 119.202 119.202 118.200 1.002 RESID 242 (D): HA 4.166 4.166 4.330 -0.164 RESID 242 (D): C 178.740 178.740 178.153 0.587 RESID 242 (D): CA 57.579 57.579 57.063 0.516 RESID 242 (D): CB 39.929 39.929 39.610 0.319 RESID 242 (D): H 8.011 8.011 7.756 0.255 RESID 243 (A): N 127.170 127.170 123.055 4.115 RESID 243 (A): HA 4.418 4.418 4.106 0.312 RESID 243 (A): C 179.897 179.897 179.959 -0.062 RESID 243 (A): CA 55.028 55.028 54.578 0.450 RESID 243 (A): CB 19.197 19.197 18.538 0.659 RESID 243 (A): H 8.633 8.633 7.275 1.358 RESID 244 (I): N 120.743 120.743 119.270 1.473 RESID 244 (I): HA 3.568 3.568 3.571 -0.003 RESID 244 (I): C 179.650 179.650 177.883 1.767 RESID 244 (I): CA 65.853 65.853 65.377 0.476 RESID 244 (I): CB 37.636 37.636 37.809 -0.172 RESID 244 (I): H 8.948 8.948 8.345 0.603 RESID 245 (L): N 121.766 121.766 121.610 0.156 RESID 245 (L): HA 4.010 4.010 3.837 0.173 RESID 245 (L): C 179.141 179.141 178.442 0.699 RESID 245 (L): CA 58.606 58.606 58.060 0.546 RESID 245 (L): CB 41.110 41.110 41.937 -0.827 RESID 245 (L): H 8.359 8.359 8.593 -0.234 RESID 246 (A): N 121.188 121.188 120.467 0.721 RESID 246 (A): HA 4.091 4.091 3.869 0.222 RESID 246 (A): C 180.846 180.846 179.239 1.607 RESID 246 (A): CA 55.339 55.339 55.317 0.022 RESID 246 (A): CB 17.063 17.063 17.871 -0.808 RESID 246 (A): H 8.105 8.105 8.341 -0.236 RESID 247 (N): N 117.308 117.308 117.793 -0.485 RESID 247 (N): HA 4.592 4.592 4.472 0.120 RESID 247 (N): C 177.222 177.222 177.187 0.035 RESID 247 (N): CA 56.445 56.445 56.201 0.244 RESID 247 (N): CB 40.427 40.427 38.514 1.913 RESID 247 (N): H 8.973 8.973 7.945 1.028 RESID 248 (A): N 124.315 124.315 122.717 1.598 RESID 248 (A): HA 3.865 3.865 4.231 -0.366 RESID 248 (A): C 180.895 180.895 179.696 1.199 RESID 248 (A): CA 55.902 55.902 54.965 0.937 RESID 248 (A): CB 18.237 18.237 18.558 -0.321 RESID 248 (A): H 8.393 8.393 7.972 0.421 RESID 249 (V): N 120.298 120.298 119.415 0.883 RESID 249 (V): HA 3.583 3.583 3.678 -0.095 RESID 249 (V): C 179.533 179.533 178.273 1.260 RESID 249 (V): CA 66.708 66.708 65.889 0.819 RESID 249 (V): CB 31.434 31.434 31.198 0.236 RESID 249 (V): H 8.168 8.168 7.692 0.476 RESID 250 (R): N 116.524 116.524 115.723 0.801 RESID 250 (R): HA 4.278 4.278 4.048 0.230 RESID 250 (R): C 176.257 176.257 177.435 -1.178 RESID 250 (R): CA 58.005 58.005 58.202 -0.197 RESID 250 (R): CB 28.896 28.896 29.791 -0.895 RESID 250 (R): H 7.570 7.570 7.631 -0.061 RESID 251 (H): N 115.958 115.958 116.683 -0.725 RESID 251 (H): HA 4.495 4.495 4.636 -0.141 RESID 251 (H): C 173.281 173.281 175.973 -2.692 RESID 251 (H): CA 56.690 56.690 57.023 -0.333 RESID 251 (H): CB 28.790 28.790 30.284 -1.494 RESID 251 (H): H 7.196 7.196 7.942 -0.746 RESID 252 (T): N 118.184 118.184 118.370 -0.186 RESID 252 (T): HA 4.519 4.519 4.181 0.338 RESID 252 (T): CA 60.772 60.772 63.176 -2.404 RESID 252 (T): CB 70.092 70.092 68.928 1.164 RESID 252 (T): H 7.467 7.467 8.178 -0.711 N HA C CA CB H RESID 113 (N): 4.361 0.476 0.285 -0.915 -0.123 0.559 RESID 114 (L): 1.052 0.298 1.166 0.585 0.345 0.159 RESID 115 (T): 2.755 -0.108 ----- 1.582 -1.567 0.258 RESID 116 (P): ----- 0.007 0.829 0.513 -0.053 ----- RESID 117 (E): 0.899 -0.156 0.319 0.936 0.111 -0.191 RESID 118 (E): 0.105 -0.043 -0.658 -0.619 2.258 -0.007 RESID 119 (K): -1.278 -0.331 -0.940 1.018 0.355 0.267 RESID 120 (F): -4.214 0.323 2.242 -0.490 -0.400 -0.022 RESID 121 (E): 1.633 -0.055 -0.793 0.603 -0.093 -0.316 RESID 122 (V): -2.508 -0.288 -0.051 -0.322 0.267 0.057 RESID 123 (F): -2.275 -0.089 0.749 0.130 1.888 -0.095 RESID 124 (G): 2.649 ----- -0.344 0.195 ----- 0.000 RESID 125 (D): 3.933 -0.352 1.459 0.281 -0.141 0.205 RESID 126 (F): 1.382 -0.285 0.294 0.006 -0.404 -0.340 RESID 127 (D): -2.222 0.220 ----- -2.713 0.365 -0.521 RESID 128 (P): ----- 0.623 -0.305 0.702 2.634 ----- RESID 129 (D): 0.922 0.216 1.081 0.352 0.349 -0.952 RESID 130 (Q): 0.123 -0.063 ----- -0.760 -1.022 -0.159 RESID 131 (Y): 0.837 0.232 0.197 -0.231 1.814 -0.253 RESID 132 (E): -1.732 0.040 0.012 0.187 0.504 -0.557 RESID 133 (E): -0.605 -0.091 -0.833 -0.008 0.267 -0.125 RESID 134 (E): 3.011 -0.086 -0.368 0.065 -0.593 -0.574 RESID 135 (V): -0.906 0.695 0.323 0.118 0.217 0.989 RESID 136 (R): -1.530 0.159 ----- 0.924 1.385 0.106 RESID 137 (E): 2.715 -0.283 0.014 0.482 -0.131 0.767 RESID 138 (R): -4.451 -0.483 ----- 0.687 0.296 0.650 RESID 139 (W): 1.753 -0.357 -1.217 -0.445 2.228 -0.288 RESID 140 (G): 5.626 ----- -1.038 0.266 ----- -0.737 RESID 141 (N): -0.224 0.217 1.426 -0.045 -1.231 -0.152 RESID 142 (T): -3.506 0.325 1.430 -1.264 4.047 -0.177 RESID 143 (D): -0.570 -0.095 1.007 2.019 -0.470 0.604 RESID 144 (A): -2.752 0.155 0.069 0.510 1.207 0.114 RESID 145 (Y): -1.843 0.092 0.157 0.951 2.053 -0.372 RESID 146 (R): 1.412 -0.013 0.995 0.331 0.100 -0.426 RESID 147 (Q): 0.175 -0.030 0.281 0.720 0.388 0.660 RESID 148 (S): -1.318 0.379 1.835 0.509 0.208 0.170 RESID 149 (K): 0.046 0.137 ----- -0.798 -1.073 0.374 RESID 150 (E): 0.657 -0.060 -0.260 0.131 0.161 -0.271 RESID 151 (K): 2.463 -0.522 0.150 0.869 -0.072 0.865 RESID 152 (T): -7.657 -0.959 0.978 0.078 2.269 -0.137 RESID 153 (A): -1.893 0.004 0.026 0.319 0.605 -0.885 RESID 154 (S): -3.486 -0.015 1.340 0.727 0.511 -0.659 RESID 155 (Y): -0.848 0.880 1.612 -4.441 -1.767 -0.307 RESID 156 (T): 1.649 0.088 -0.023 0.408 0.431 2.008 RESID 157 (K): 0.211 -0.315 -1.282 1.211 0.574 0.207 RESID 158 (E): -3.894 -0.249 1.567 1.345 0.634 0.210 RESID 159 (D): -1.389 -0.014 -0.942 0.670 0.485 -0.339 RESID 160 (W): -2.957 0.109 -0.114 1.147 0.094 0.275 RESID 161 (Q): 0.073 -0.031 -1.164 -0.149 0.967 -0.246 RESID 162 (R): 0.485 -0.280 0.318 2.039 -0.631 -0.206 RESID 163 (I): -0.451 -0.411 0.890 1.668 1.562 0.206 RESID 164 (Q): 2.480 0.086 0.268 -1.195 0.006 0.741 RESID 165 (D): 2.973 -0.206 1.444 1.023 -0.163 1.038 RESID 166 (E): 0.765 -0.082 1.208 0.507 -0.186 0.738 RESID 167 (A): 2.486 0.166 1.657 0.478 -0.599 0.313 RESID 168 (D): 1.419 -0.024 0.672 0.957 0.252 0.539 RESID 169 (E): 1.059 0.040 -0.057 0.594 -0.436 0.511 RESID 170 (L): 0.150 -0.104 -0.101 -0.276 0.176 0.103 RESID 171 (T): 4.976 0.083 -1.361 2.058 0.240 1.029 RESID 172 (R): -2.870 -0.158 0.750 1.419 0.895 0.476 RESID 173 (R): 0.729 -0.142 -3.213 0.383 1.084 0.280 RESID 174 (F): -1.321 -0.005 -0.052 1.676 2.103 -0.424 RESID 175 (V): -0.603 -0.237 -0.646 0.905 0.824 0.166 RESID 176 (A): -1.911 0.103 1.973 -0.167 -0.535 -0.316 RESID 177 (L): 3.709 -0.104 -0.009 1.259 0.419 -0.731 RESID 178 (M): -0.004 -0.083 2.847 0.860 1.874 -0.125 RESID 179 (D): 1.164 -0.007 0.418 0.210 -0.789 1.012 RESID 180 (A): 0.458 0.226 -0.402 -0.311 0.539 0.418 RESID 181 (G): 0.894 ----- 1.219 0.691 ----- 0.141 RESID 182 (E): -0.183 -0.031 ----- 1.122 -1.097 0.185 RESID 183 (P): ----- 0.144 -0.108 -0.185 0.784 ----- RESID 184 (A): 1.331 -0.274 -3.723 0.273 1.060 0.327 RESID 185 (D): -9.068 -0.061 0.974 -2.663 -1.058 -0.913 RESID 186 (S): -1.851 -0.140 -0.716 1.162 0.750 0.289 RESID 187 (E): -3.341 -0.306 -0.617 0.230 -0.041 0.142 RESID 188 (G): -3.769 ----- 1.116 0.341 ----- 0.659 RESID 189 (A): 0.645 0.003 0.158 0.709 0.012 0.053 RESID 190 (M): -0.069 0.109 0.850 1.724 1.360 -0.036 RESID 191 (D): -0.916 -0.048 -0.022 -0.022 -0.831 0.578 RESID 192 (A): 1.813 -0.045 -0.574 0.489 -1.799 -0.070 RESID 193 (A): -0.377 0.116 -0.013 0.324 0.073 0.646 RESID 194 (E): 4.471 0.339 0.432 -0.521 -1.562 0.601 RESID 195 (D): 1.533 0.007 1.573 0.387 -1.389 0.525 RESID 196 (H): 5.297 -0.181 0.410 1.815 1.075 0.796 RESID 197 (R): 2.800 -0.292 0.001 0.431 0.317 0.079 RESID 198 (Q): -1.763 -0.205 0.142 0.067 -0.257 0.423 RESID 199 (G): 0.788 ----- -0.285 0.547 ----- 0.340 RESID 200 (I): 0.722 -0.616 1.899 4.271 -0.367 -0.282 RESID 201 (A): -3.161 0.436 -0.276 -1.507 -0.434 -0.441 RESID 202 (R): -1.840 -0.112 -0.399 -0.317 0.917 0.319 RESID 203 (N): -1.802 0.105 4.783 -0.536 2.557 0.168 RESID 204 (H): 5.256 -0.097 -1.221 1.643 -0.274 1.321 RESID 205 (Y): -2.357 -0.344 -0.218 -0.395 0.053 -0.515 RESID 206 (D): -6.642 -0.409 -0.488 1.209 0.553 -0.242 RESID 207 (C): 4.941 -0.101 -1.925 -0.737 -2.852 -0.524 RESID 208 (G): 1.690 ----- -1.041 0.742 ----- 0.214 RESID 209 (Y): -3.025 -0.202 0.010 3.960 -0.169 -0.641 RESID 210 (E): 1.023 -0.018 0.218 1.079 -0.313 0.092 RESID 211 (M): 1.284 0.016 -0.313 0.180 -0.245 -0.028 RESID 212 (H): 1.424 -0.044 0.408 0.291 3.213 0.461 RESID 213 (T): -5.362 -0.075 -0.071 -0.748 -0.193 0.669 RESID 214 (C): 1.099 -0.052 0.328 -1.543 10.164 -0.256 RESID 215 (L): 3.328 -0.552 -2.474 0.546 0.426 0.625 RESID 216 (G): -5.643 ----- -1.728 0.354 ----- 0.075 RESID 217 (E): -5.210 -0.347 0.979 0.122 -0.284 0.006 RESID 218 (M): 5.721 -0.284 0.823 2.416 0.038 -0.028 RESID 219 (Y): -3.038 -0.047 -1.247 -3.523 -2.571 -0.092 RESID 220 (V): -4.050 0.055 -0.940 -2.453 0.960 -0.526 RESID 221 (S): 0.949 0.027 -0.432 1.436 -0.479 0.586 RESID 222 (D): -0.674 0.294 -0.979 -1.572 -0.830 0.732 RESID 223 (E): -3.599 0.233 -0.626 -0.405 0.145 -0.055 RESID 224 (R): -0.559 0.051 3.055 -0.690 1.325 0.671 RESID 225 (F): -0.863 -0.250 0.652 0.808 1.208 -0.387 RESID 226 (T): -0.763 -0.150 -0.285 -0.234 0.178 0.592 RESID 227 (R): -4.677 -0.115 0.227 -0.417 0.168 -0.419 RESID 228 (N): 0.607 0.118 0.725 -0.342 -0.105 -0.515 RESID 229 (I): 3.232 -0.131 0.918 0.815 1.002 0.268 RESID 230 (D): -1.564 0.104 -0.478 -0.352 -1.003 0.172 RESID 231 (A): 0.720 0.082 1.137 0.346 0.145 -0.666 RESID 232 (A): -3.194 -0.083 1.199 0.850 -0.264 -0.406 RESID 233 (K): 1.328 -0.162 ----- 0.314 2.477 -1.084 RESID 234 (P): ----- -0.190 -0.218 0.893 -0.134 ----- RESID 235 (G): 0.713 ----- -1.075 -0.161 ----- 0.124 RESID 236 (L): 6.291 0.085 -1.016 0.343 0.328 0.715 RESID 237 (A): 4.899 -0.256 -0.226 1.611 0.214 2.466 RESID 238 (A): -3.238 -0.267 -0.301 0.002 -0.688 0.481 RESID 239 (Y): 0.855 -0.372 0.283 0.779 1.082 -0.006 RESID 240 (M): -0.835 -0.865 0.014 1.141 1.037 1.019 RESID 241 (R): -2.635 -0.382 0.481 1.262 -1.499 0.809 RESID 242 (D): 1.002 -0.164 0.587 0.516 0.319 0.255 RESID 243 (A): 4.115 0.312 -0.062 0.450 0.659 1.358 RESID 244 (I): 1.473 -0.003 1.767 0.476 -0.172 0.603 RESID 245 (L): 0.156 0.173 0.699 0.546 -0.827 -0.234 RESID 246 (A): 0.721 0.222 1.607 0.022 -0.808 -0.236 RESID 247 (N): -0.485 0.120 0.035 0.244 1.913 1.028 RESID 248 (A): 1.598 -0.366 1.199 0.937 -0.321 0.421 RESID 249 (V): 0.883 -0.095 1.260 0.819 0.236 0.476 RESID 250 (R): 0.801 0.230 -1.178 -0.197 -0.895 -0.061 RESID 251 (H): -0.725 -0.141 -2.692 -0.333 -1.494 -0.746 RESID 252 (T): -0.186 0.338 ----- -2.404 1.164 -0.711 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 137 Average Difference: 0.074 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 149 Average Difference: 0.037 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 132 Average Difference: -0.169 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 141 Average Difference: -0.293 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 133 Average Difference: -0.316 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 137 Average Difference: -0.147 +/- 0.576 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 123.642 -2.260 RESID 112 (I): HA 4.297 4.297 3.834 0.463 RESID 112 (I): C 176.222 176.222 176.136 0.086 RESID 112 (I): CA 62.092 62.092 61.829 0.263 RESID 112 (I): CB 38.688 38.688 36.617 2.071 RESID 112 (I): H 9.698 9.698 8.368 1.330 RESID 113 (N): N 124.163 124.163 118.425 5.738 RESID 113 (N): HA 4.811 4.811 4.418 0.393 RESID 113 (N): C 174.382 174.382 174.158 0.224 RESID 113 (N): CA 53.159 53.159 54.845 -1.686 RESID 113 (N): CB 37.067 37.067 37.149 -0.082 RESID 113 (N): H 8.908 8.908 8.497 0.411 RESID 114 (L): N 120.054 120.054 115.707 4.347 RESID 114 (L): HA 4.970 4.970 4.765 0.205 RESID 114 (L): C 177.083 177.083 176.031 1.052 RESID 114 (L): CA 53.357 53.357 52.978 0.379 RESID 114 (L): CB 46.644 46.644 45.439 1.205 RESID 114 (L): H 7.755 7.755 7.365 0.390 RESID 115 (T): N 114.182 114.182 109.138 5.044 RESID 115 (T): HA 4.646 4.646 4.742 -0.096 RESID 115 (T): CA 60.734 60.734 58.680 2.054 RESID 115 (T): CB 67.912 67.912 69.367 -1.455 RESID 115 (T): H 9.290 9.290 8.331 0.959 RESID 116 (P): HA 4.127 4.127 4.058 0.069 RESID 116 (P): C 179.374 179.374 179.024 0.350 RESID 116 (P): CA 66.457 66.457 66.224 0.233 RESID 116 (P): CB 31.684 31.684 31.747 -0.063 RESID 117 (E): N 117.008 117.008 116.886 0.122 RESID 117 (E): HA 4.114 4.114 4.195 -0.081 RESID 117 (E): C 179.571 179.571 178.735 0.836 RESID 117 (E): CA 60.454 60.454 59.535 0.919 RESID 117 (E): CB 28.894 28.894 29.424 -0.530 RESID 117 (E): H 8.758 8.758 8.860 -0.102 RESID 118 (E): N 120.832 120.832 120.267 0.565 RESID 118 (E): HA 4.057 4.057 4.086 -0.029 RESID 118 (E): C 178.541 178.541 179.149 -0.608 RESID 118 (E): CA 58.898 58.898 59.481 -0.583 RESID 118 (E): CB 31.761 31.761 29.723 2.038 RESID 118 (E): H 7.787 7.787 7.699 0.088 RESID 119 (K): N 117.729 117.729 119.060 -1.331 RESID 119 (K): HA 3.849 3.849 4.148 -0.299 RESID 119 (K): C 178.013 178.013 178.923 -0.910 RESID 119 (K): CA 60.624 60.624 59.922 0.702 RESID 119 (K): CB 32.538 32.538 32.134 0.404 RESID 119 (K): H 8.802 8.802 8.590 0.212 RESID 120 (F): N 117.996 117.996 121.164 -3.168 RESID 120 (F): HA 4.629 4.629 4.331 0.298 RESID 120 (F): C 178.739 178.739 176.360 2.379 RESID 120 (F): CA 60.474 60.474 60.603 -0.130 RESID 120 (F): CB 38.940 38.940 39.397 -0.457 RESID 120 (F): H 7.942 7.942 7.747 0.195 RESID 121 (E): N 119.499 119.499 118.120 1.379 RESID 121 (E): HA 3.782 3.782 3.761 0.021 RESID 121 (E): C 177.281 177.281 178.146 -0.865 RESID 121 (E): CA 59.438 59.438 58.772 0.666 RESID 121 (E): CB 29.843 29.843 29.972 -0.129 RESID 121 (E): H 7.899 7.899 8.177 -0.278 RESID 122 (V): N 115.132 115.132 118.042 -2.910 RESID 122 (V): HA 3.708 3.708 3.974 -0.266 RESID 122 (V): C 177.123 177.123 177.182 -0.059 RESID 122 (V): CA 65.126 65.126 64.933 0.193 RESID 122 (V): CB 33.312 33.312 32.614 0.698 RESID 122 (V): H 7.658 7.658 8.128 -0.470 RESID 123 (F): N 114.752 114.752 115.824 -1.072 RESID 123 (F): HA 4.553 4.553 4.600 -0.047 RESID 123 (F): C 177.798 177.798 177.236 0.562 RESID 123 (F): CA 58.306 58.306 58.485 -0.179 RESID 123 (F): CB 41.041 41.041 40.251 0.790 RESID 123 (F): H 8.702 8.702 8.636 0.066 RESID 124 (G): N 112.030 112.030 108.444 3.586 RESID 124 (G): C 174.102 174.102 173.815 0.287 RESID 124 (G): CA 46.362 46.362 45.170 1.192 RESID 124 (G): H 8.048 8.048 8.160 -0.112 RESID 125 (D): N 124.486 124.486 120.995 3.491 RESID 125 (D): HA 4.609 4.609 4.940 -0.331 RESID 125 (D): C 175.962 175.962 174.280 1.682 RESID 125 (D): CA 54.791 54.791 54.470 0.321 RESID 125 (D): CB 40.793 40.793 41.092 -0.298 RESID 125 (D): H 8.640 8.640 7.815 0.825 RESID 126 (F): N 121.546 121.546 121.592 -0.046 RESID 126 (F): HA 4.396 4.396 4.771 -0.375 RESID 126 (F): C 173.028 173.028 173.251 -0.223 RESID 126 (F): CA 57.772 57.772 57.681 0.091 RESID 126 (F): CB 40.010 40.010 41.778 -1.768 RESID 126 (F): H 7.591 7.591 7.975 -0.384 RESID 127 (D): N 124.320 124.320 126.567 -2.247 RESID 127 (D): HA 4.693 4.693 4.676 0.017 RESID 127 (D): CA 48.616 48.616 49.486 -0.870 RESID 127 (D): CB 41.572 41.572 41.384 0.188 RESID 127 (D): H 7.679 7.679 8.146 -0.467 RESID 128 (P): HA 4.520 4.520 3.876 0.644 RESID 128 (P): C 177.155 177.155 177.650 -0.495 RESID 128 (P): CA 65.079 65.079 64.351 0.728 RESID 128 (P): CB 34.242 34.242 31.769 2.473 RESID 129 (D): N 115.890 115.890 117.333 -1.443 RESID 129 (D): HA 4.374 4.374 4.205 0.169 RESID 129 (D): C 178.339 178.339 178.218 0.121 RESID 129 (D): CA 56.480 56.480 56.183 0.297 RESID 129 (D): CB 39.995 39.995 38.714 1.281 RESID 129 (D): H 7.615 7.615 8.692 -1.077 RESID 130 (Q): N 118.538 118.538 118.871 -0.333 RESID 130 (Q): HA 3.877 3.877 4.003 -0.126 RESID 130 (Q): CA 57.502 57.502 58.115 -0.613 RESID 130 (Q): CB 28.121 28.121 28.655 -0.534 RESID 130 (Q): H 7.154 7.154 7.664 -0.510 RESID 131 (Y): N 115.911 115.911 117.372 -1.461 RESID 131 (Y): HA 4.952 4.952 4.840 0.112 RESID 131 (Y): C 175.160 175.160 175.026 0.134 RESID 131 (Y): CA 56.457 56.457 56.360 0.097 RESID 131 (Y): CB 40.053 40.053 38.317 1.736 RESID 131 (Y): H 7.611 7.611 7.795 -0.184 RESID 132 (E): N 120.510 120.510 121.573 -1.063 RESID 132 (E): HA 3.938 3.938 3.962 -0.024 RESID 132 (E): C 178.404 178.404 178.509 -0.105 RESID 132 (E): CA 60.506 60.506 59.914 0.592 RESID 132 (E): CB 29.956 29.956 29.189 0.766 RESID 132 (E): H 7.159 7.159 7.941 -0.782 RESID 133 (E): N 118.442 118.442 119.495 -1.053 RESID 133 (E): HA 3.964 3.964 4.327 -0.363 RESID 133 (E): C 177.825 177.825 178.665 -0.840 RESID 133 (E): CA 59.421 59.421 58.639 0.782 RESID 133 (E): CB 28.626 28.626 29.267 -0.641 RESID 133 (E): H 8.608 8.608 8.640 -0.032 RESID 134 (E): N 122.120 122.120 121.079 1.041 RESID 134 (E): HA 3.952 3.952 4.036 -0.084 RESID 134 (E): C 177.954 177.954 178.676 -0.722 RESID 134 (E): CA 59.057 59.057 58.531 0.526 RESID 134 (E): CB 28.796 28.796 28.891 -0.095 RESID 134 (E): H 7.857 7.857 8.341 -0.484 RESID 135 (V): N 118.460 118.460 119.868 -1.408 RESID 135 (V): HA 3.947 3.947 3.467 0.480 RESID 135 (V): C 177.808 177.808 177.130 0.678 RESID 135 (V): CA 65.765 65.765 65.593 0.172 RESID 135 (V): CB 31.333 31.333 31.351 -0.018 RESID 135 (V): H 8.369 8.369 8.114 0.255 RESID 136 (R): N 118.317 118.317 119.607 -1.290 RESID 136 (R): HA 4.027 4.027 3.556 0.471 RESID 136 (R): CA 59.477 59.477 58.451 1.026 RESID 136 (R): CB 30.067 30.067 28.637 1.431 RESID 136 (R): H 7.629 7.629 8.168 -0.539 RESID 137 (E): N 120.331 120.331 119.392 0.939 RESID 137 (E): HA 3.747 3.747 3.958 -0.211 RESID 137 (E): C 178.540 178.540 177.888 0.652 RESID 137 (E): CA 59.310 59.310 58.542 0.768 RESID 137 (E): CB 29.509 29.509 29.569 -0.059 RESID 137 (E): H 8.482 8.482 7.809 0.673 RESID 138 (R): N 115.408 115.408 118.918 -3.510 RESID 138 (R): HA 3.581 3.581 4.047 -0.466 RESID 138 (R): CA 58.661 58.661 58.217 0.444 RESID 138 (R): CB 29.937 29.937 30.209 -0.272 RESID 138 (R): H 8.169 8.169 8.021 0.148 RESID 139 (W): N 120.809 120.809 117.827 2.982 RESID 139 (W): HA 4.111 4.111 4.871 -0.760 RESID 139 (W): C 176.885 176.885 177.156 -0.271 RESID 139 (W): CA 58.168 58.168 57.042 1.126 RESID 139 (W): CB 31.739 31.739 29.523 2.216 RESID 139 (W): H 7.658 7.658 6.954 0.704 RESID 140 (G): N 111.272 111.272 109.760 1.512 RESID 140 (G): C 173.306 173.306 174.663 -1.357 RESID 140 (G): CA 46.476 46.476 46.632 -0.156 RESID 140 (G): H 7.665 7.665 8.087 -0.422 RESID 141 (N): N 115.822 115.822 115.593 0.229 RESID 141 (N): HA 5.053 5.053 4.881 0.172 RESID 141 (N): C 175.911 175.911 174.669 1.242 RESID 141 (N): CA 52.254 52.254 52.129 0.125 RESID 141 (N): CB 38.247 38.247 39.458 -1.211 RESID 141 (N): H 8.319 8.319 8.490 -0.171 RESID 142 (T): N 109.991 109.991 112.781 -2.790 RESID 142 (T): HA 4.735 4.735 4.393 0.342 RESID 142 (T): C 175.718 175.718 174.925 0.793 RESID 142 (T): CA 61.005 61.005 61.948 -0.943 RESID 142 (T): CB 73.005 73.005 69.920 3.085 RESID 142 (T): H 7.936 7.936 7.644 0.292 RESID 143 (D): N 124.210 124.210 125.163 -0.953 RESID 143 (D): HA 4.519 4.519 4.751 -0.232 RESID 143 (D): C 178.341 178.341 176.923 1.418 RESID 143 (D): CA 57.445 57.445 57.268 0.177 RESID 143 (D): CB 40.250 40.250 40.929 -0.679 RESID 143 (D): H 9.115 9.115 8.756 0.359 RESID 144 (A): N 121.107 121.107 122.897 -1.790 RESID 144 (A): HA 3.860 3.860 3.660 0.200 RESID 144 (A): C 178.825 178.825 178.881 -0.056 RESID 144 (A): CA 54.980 54.980 54.221 0.759 RESID 144 (A): CB 18.055 18.055 17.485 0.570 RESID 144 (A): H 8.303 8.303 8.040 0.263 RESID 145 (Y): N 117.321 117.321 119.564 -2.243 RESID 145 (Y): HA 4.206 4.206 4.139 0.067 RESID 145 (Y): C 177.475 177.475 177.380 0.095 RESID 145 (Y): CA 62.440 62.440 61.767 0.673 RESID 145 (Y): CB 40.172 40.172 38.489 1.683 RESID 145 (Y): H 8.063 8.063 7.701 0.362 RESID 146 (R): N 119.816 119.816 118.783 1.033 RESID 146 (R): HA 3.909 3.909 3.891 0.018 RESID 146 (R): C 179.507 179.507 178.110 1.397 RESID 146 (R): CA 60.249 60.249 60.330 -0.081 RESID 146 (R): CB 30.035 30.035 29.883 0.152 RESID 146 (R): H 7.935 7.935 7.922 0.013 RESID 147 (Q): N 118.389 118.389 116.881 1.508 RESID 147 (Q): HA 4.099 4.099 4.316 -0.217 RESID 147 (Q): C 178.835 178.835 178.515 0.320 RESID 147 (Q): CA 59.207 59.207 58.328 0.879 RESID 147 (Q): CB 28.656 28.656 28.107 0.549 RESID 147 (Q): H 8.857 8.857 7.773 1.084 RESID 148 (S): N 115.484 115.484 117.123 -1.639 RESID 148 (S): HA 4.913 4.913 4.293 0.620 RESID 148 (S): C 177.897 177.897 176.139 1.758 RESID 148 (S): CA 61.479 61.479 61.834 -0.355 RESID 148 (S): CB 63.374 63.374 63.306 0.069 RESID 148 (S): H 8.564 8.564 8.463 0.101 RESID 149 (K): N 122.355 122.355 120.417 1.938 RESID 149 (K): HA 3.951 3.951 3.973 -0.022 RESID 149 (K): CA 58.368 58.368 58.792 -0.424 RESID 149 (K): CB 31.243 31.243 31.781 -0.538 RESID 149 (K): H 8.328 8.328 8.182 0.146 RESID 150 (E): N 117.410 117.410 118.824 -1.414 RESID 150 (E): HA 4.071 4.071 4.175 -0.104 RESID 150 (E): C 178.835 178.835 178.455 0.380 RESID 150 (E): CA 58.791 58.791 58.812 -0.021 RESID 150 (E): CB 29.768 29.768 28.934 0.834 RESID 150 (E): H 7.364 7.364 7.932 -0.568 RESID 151 (K): N 119.018 119.018 119.314 -0.296 RESID 151 (K): HA 3.851 3.851 4.367 -0.516 RESID 151 (K): C 178.753 178.753 178.885 -0.132 RESID 151 (K): CA 59.454 59.454 58.886 0.568 RESID 151 (K): CB 33.102 33.102 33.098 0.004 RESID 151 (K): H 8.331 8.331 7.464 0.867 RESID 152 (T): N 105.346 105.346 111.816 -6.470 RESID 152 (T): HA 2.723 2.723 3.981 -1.258 RESID 152 (T): C 177.232 177.232 175.904 1.328 RESID 152 (T): CA 63.005 63.005 64.349 -1.344 RESID 152 (T): CB 70.232 70.232 68.591 1.641 RESID 152 (T): H 8.292 8.292 8.704 -0.412 RESID 153 (A): N 123.929 123.929 123.993 -0.064 RESID 153 (A): HA 4.179 4.179 4.457 -0.278 RESID 153 (A): C 178.773 178.773 178.263 0.510 RESID 153 (A): CA 55.167 55.167 53.647 1.520 RESID 153 (A): CB 18.583 18.583 18.772 -0.189 RESID 153 (A): H 7.126 7.126 7.678 -0.552 RESID 154 (S): N 108.332 108.332 113.494 -5.162 RESID 154 (S): HA 4.620 4.620 4.624 -0.004 RESID 154 (S): C 174.986 174.986 173.219 1.767 RESID 154 (S): CA 57.658 57.658 58.223 -0.565 RESID 154 (S): CB 63.980 63.980 63.739 0.242 RESID 154 (S): H 7.540 7.540 8.197 -0.657 RESID 155 (Y): N 121.672 121.672 120.730 0.942 RESID 155 (Y): HA 5.090 5.090 4.420 0.670 RESID 155 (Y): C 177.896 177.896 176.147 1.749 RESID 155 (Y): CA 54.515 54.515 57.293 -2.778 RESID 155 (Y): CB 36.615 36.615 38.472 -1.857 RESID 155 (Y): H 7.296 7.296 7.516 -0.220 RESID 156 (T): N 115.893 115.893 112.206 3.687 RESID 156 (T): HA 4.886 4.886 4.793 0.093 RESID 156 (T): C 175.990 175.990 175.743 0.247 RESID 156 (T): CA 60.033 60.033 59.378 0.655 RESID 156 (T): CB 72.192 72.192 72.075 0.117 RESID 156 (T): H 9.791 9.791 7.722 2.069 RESID 157 (K): N 121.169 121.169 121.617 -0.448 RESID 157 (K): HA 3.959 3.959 4.228 -0.269 RESID 157 (K): C 177.139 177.139 178.322 -1.183 RESID 157 (K): CA 61.705 61.705 60.684 1.022 RESID 157 (K): CB 32.128 32.128 32.444 -0.316 RESID 157 (K): H 9.313 9.313 9.033 0.280 RESID 158 (E): N 115.594 115.594 119.382 -3.788 RESID 158 (E): HA 3.995 3.995 4.080 -0.085 RESID 158 (E): C 179.493 179.493 178.712 0.781 RESID 158 (E): CA 59.877 59.877 59.683 0.194 RESID 158 (E): CB 29.083 29.083 29.343 -0.260 RESID 158 (E): H 8.413 8.413 8.120 0.293 RESID 159 (D): N 119.337 119.337 119.925 -0.588 RESID 159 (D): HA 4.163 4.163 4.323 -0.160 RESID 159 (D): C 177.065 177.065 178.773 -1.708 RESID 159 (D): CA 57.308 57.308 56.846 0.462 RESID 159 (D): CB 40.667 40.667 39.939 0.728 RESID 159 (D): H 7.329 7.329 7.654 -0.325 RESID 160 (W): N 117.384 117.384 120.674 -3.290 RESID 160 (W): HA 4.391 4.391 4.380 0.011 RESID 160 (W): C 178.357 178.357 178.499 -0.142 RESID 160 (W): CA 60.353 60.353 59.709 0.644 RESID 160 (W): CB 29.756 29.756 29.968 -0.212 RESID 160 (W): H 7.872 7.872 7.698 0.174 RESID 161 (Q): N 118.338 118.338 117.442 0.896 RESID 161 (Q): HA 3.833 3.833 3.880 -0.047 RESID 161 (Q): C 177.066 177.066 178.196 -1.130 RESID 161 (Q): CA 58.493 58.493 58.683 -0.190 RESID 161 (Q): CB 29.093 29.093 28.111 0.982 RESID 161 (Q): H 8.823 8.823 8.595 0.228 RESID 162 (R): N 120.833 120.833 120.863 -0.030 RESID 162 (R): HA 4.050 4.050 4.261 -0.211 RESID 162 (R): C 178.447 178.447 178.661 -0.214 RESID 162 (R): CA 59.725 59.725 58.728 0.996 RESID 162 (R): CB 28.898 28.898 29.728 -0.830 RESID 162 (R): H 7.662 7.662 8.309 -0.647 RESID 163 (I): N 119.478 119.478 118.087 1.391 RESID 163 (I): HA 3.282 3.282 3.819 -0.537 RESID 163 (I): C 178.936 178.936 177.951 0.985 RESID 163 (I): CA 65.831 65.831 64.297 1.534 RESID 163 (I): CB 38.371 38.371 37.744 0.627 RESID 163 (I): H 8.009 8.009 7.292 0.717 RESID 164 (Q): N 122.219 122.219 120.746 1.473 RESID 164 (Q): HA 4.017 4.017 3.960 0.057 RESID 164 (Q): C 178.019 178.019 177.553 0.466 RESID 164 (Q): CA 58.242 58.242 58.984 -0.742 RESID 164 (Q): CB 28.576 28.576 27.943 0.633 RESID 164 (Q): H 8.441 8.441 7.815 0.626 RESID 165 (D): N 121.480 121.480 118.582 2.898 RESID 165 (D): HA 4.373 4.373 4.469 -0.096 RESID 165 (D): C 180.142 180.142 178.729 1.413 RESID 165 (D): CA 57.720 57.720 56.916 0.804 RESID 165 (D): CB 39.564 39.564 39.815 -0.251 RESID 165 (D): H 8.843 8.843 8.554 0.289 RESID 166 (E): N 120.939 120.939 119.597 1.342 RESID 166 (E): HA 3.962 3.962 4.160 -0.198 RESID 166 (E): C 180.021 180.021 178.672 1.349 RESID 166 (E): CA 59.354 59.354 58.573 0.781 RESID 166 (E): CB 29.524 29.524 29.404 0.120 RESID 166 (E): H 8.482 8.482 7.593 0.889 RESID 167 (A): N 123.816 123.816 123.429 0.387 RESID 167 (A): HA 4.206 4.206 3.926 0.280 RESID 167 (A): C 180.762 180.762 178.913 1.849 RESID 167 (A): CA 55.303 55.303 55.460 -0.157 RESID 167 (A): CB 17.851 17.851 18.294 -0.443 RESID 167 (A): H 8.043 8.043 8.190 -0.147 RESID 168 (D): N 120.367 120.367 118.334 2.033 RESID 168 (D): HA 4.409 4.409 4.284 0.125 RESID 168 (D): C 178.772 178.772 178.234 0.538 RESID 168 (D): CA 57.423 57.423 56.897 0.526 RESID 168 (D): CB 40.268 40.268 39.968 0.301 RESID 168 (D): H 8.937 8.937 8.645 0.292 RESID 169 (E): N 121.207 121.207 120.090 1.117 RESID 169 (E): HA 4.109 4.109 4.053 0.056 RESID 169 (E): C 178.804 178.804 178.637 0.167 RESID 169 (E): CA 59.319 59.319 58.573 0.746 RESID 169 (E): CB 28.912 28.912 29.294 -0.382 RESID 169 (E): H 8.131 8.131 7.629 0.502 RESID 170 (L): N 120.798 120.798 118.374 2.424 RESID 170 (L): HA 4.108 4.108 4.115 -0.007 RESID 170 (L): C 179.005 179.005 178.203 0.802 RESID 170 (L): CA 58.216 58.216 58.039 0.177 RESID 170 (L): CB 41.823 41.823 41.625 0.198 RESID 170 (L): H 7.716 7.716 7.546 0.170 RESID 171 (T): N 118.410 118.410 112.223 6.187 RESID 171 (T): HA 4.033 4.033 3.904 0.129 RESID 171 (T): C 175.722 175.722 176.480 -0.758 RESID 171 (T): CA 68.211 68.211 65.607 2.604 RESID 171 (T): CB 68.433 68.433 68.458 -0.025 RESID 171 (T): H 8.787 8.787 7.479 1.308 RESID 172 (R): N 118.962 118.962 121.882 -2.920 RESID 172 (R): HA 3.889 3.889 3.986 -0.097 RESID 172 (R): C 179.615 179.615 178.837 0.778 RESID 172 (R): CA 60.412 60.412 58.918 1.494 RESID 172 (R): CB 30.117 30.117 29.233 0.884 RESID 172 (R): H 8.174 8.174 7.657 0.517 RESID 173 (R): N 120.525 120.525 119.538 0.987 RESID 173 (R): HA 4.016 4.016 4.107 -0.091 RESID 173 (R): C 175.625 175.625 178.765 -3.140 RESID 173 (R): CA 59.615 59.615 59.233 0.382 RESID 173 (R): CB 30.725 30.725 29.532 1.193 RESID 173 (R): H 8.059 8.059 7.843 0.216 RESID 174 (F): N 118.413 118.413 119.749 -1.336 RESID 174 (F): HA 4.304 4.304 4.228 0.076 RESID 174 (F): C 178.136 178.136 178.214 -0.078 RESID 174 (F): CA 63.652 63.652 61.774 1.878 RESID 174 (F): CB 40.569 40.569 38.502 2.067 RESID 174 (F): H 8.605 8.605 8.313 0.292 RESID 175 (V): N 118.869 118.869 119.463 -0.594 RESID 175 (V): HA 3.390 3.390 3.680 -0.290 RESID 175 (V): C 177.122 177.122 177.925 -0.803 RESID 175 (V): CA 67.391 67.391 65.981 1.410 RESID 175 (V): CB 31.778 31.778 31.053 0.725 RESID 175 (V): H 8.801 8.801 8.717 0.084 RESID 176 (A): N 120.263 120.263 123.081 -2.818 RESID 176 (A): HA 4.170 4.170 4.443 -0.273 RESID 176 (A): C 181.667 181.667 180.025 1.642 RESID 176 (A): CA 55.159 55.159 55.033 0.126 RESID 176 (A): CB 17.793 17.793 18.674 -0.881 RESID 176 (A): H 8.039 8.039 8.539 -0.500 RESID 177 (L): N 121.378 121.378 116.542 4.836 RESID 177 (L): HA 3.944 3.944 4.057 -0.113 RESID 177 (L): C 178.692 178.692 178.557 0.135 RESID 177 (L): CA 58.702 58.702 57.864 0.838 RESID 177 (L): CB 41.555 41.555 40.977 0.578 RESID 177 (L): H 7.651 7.651 8.270 -0.619 RESID 178 (M): N 118.605 118.605 119.917 -1.312 RESID 178 (M): HA 3.560 3.560 3.893 -0.333 RESID 178 (M): C 181.525 181.525 179.151 2.374 RESID 178 (M): CA 59.768 59.768 59.150 0.618 RESID 178 (M): CB 33.574 33.574 32.203 1.371 RESID 178 (M): H 7.956 7.956 8.087 -0.131 RESID 179 (D): N 121.234 121.234 120.613 0.621 RESID 179 (D): HA 4.373 4.373 4.390 -0.017 RESID 179 (D): C 177.757 177.757 177.455 0.302 RESID 179 (D): CA 57.006 57.006 56.474 0.532 RESID 179 (D): CB 39.984 39.984 40.119 -0.135 RESID 179 (D): H 9.035 9.035 8.300 0.735 RESID 180 (A): N 120.158 120.158 120.550 -0.392 RESID 180 (A): HA 4.365 4.365 4.231 0.134 RESID 180 (A): C 177.950 177.950 178.384 -0.434 RESID 180 (A): CA 52.348 52.348 52.369 -0.021 RESID 180 (A): CB 19.179 19.179 18.872 0.307 RESID 180 (A): H 7.683 7.683 7.666 0.017 RESID 181 (G): N 107.101 107.101 105.300 1.801 RESID 181 (G): C 175.669 175.669 174.765 0.904 RESID 181 (G): CA 45.541 45.541 44.878 0.663 RESID 181 (G): H 7.927 7.927 7.477 0.450 RESID 182 (E): N 120.004 120.004 121.557 -1.553 RESID 182 (E): HA 4.701 4.701 4.653 0.048 RESID 182 (E): CA 54.247 54.247 53.495 0.752 RESID 182 (E): CB 28.670 28.670 29.592 -0.922 RESID 182 (E): H 7.912 7.912 7.936 -0.024 RESID 183 (P): HA 4.728 4.728 4.463 0.265 RESID 183 (P): C 177.189 177.189 176.911 0.278 RESID 183 (P): CA 62.636 62.636 63.119 -0.483 RESID 183 (P): CB 33.034 33.034 32.166 0.868 RESID 184 (A): N 125.010 125.010 123.055 1.955 RESID 184 (A): HA 3.396 3.396 3.595 -0.199 RESID 184 (A): C 173.398 173.398 177.284 -3.886 RESID 184 (A): CA 54.261 54.261 53.585 0.676 RESID 184 (A): CB 19.285 19.285 17.808 1.477 RESID 184 (A): H 9.112 9.112 8.510 0.602 RESID 185 (D): N 106.988 106.988 114.047 -7.059 RESID 185 (D): HA 4.485 4.485 4.598 -0.113 RESID 185 (D): C 176.800 176.800 175.852 0.948 RESID 185 (D): CA 51.008 51.008 53.129 -2.121 RESID 185 (D): CB 39.468 39.468 40.907 -1.438 RESID 185 (D): H 7.375 7.375 8.213 -0.838 RESID 186 (S): N 113.365 113.365 115.951 -2.586 RESID 186 (S): HA 4.349 4.349 4.479 -0.130 RESID 186 (S): C 174.737 174.737 175.683 -0.946 RESID 186 (S): CA 57.828 57.828 57.968 -0.140 RESID 186 (S): CB 65.878 65.878 64.945 0.933 RESID 186 (S): H 7.696 7.696 7.388 0.308 RESID 187 (E): N 121.843 121.843 124.053 -2.210 RESID 187 (E): HA 3.703 3.703 3.993 -0.290 RESID 187 (E): C 178.232 178.232 178.791 -0.559 RESID 187 (E): CA 60.728 60.728 60.485 0.243 RESID 187 (E): CB 29.327 29.327 29.540 -0.213 RESID 187 (E): H 9.078 9.078 8.876 0.202 RESID 188 (G): N 103.283 103.283 107.325 -4.042 RESID 188 (G): C 176.869 176.869 175.594 1.275 RESID 188 (G): CA 47.233 47.233 47.017 0.216 RESID 188 (G): H 8.692 8.692 8.128 0.564 RESID 189 (A): N 125.657 125.657 124.449 1.208 RESID 189 (A): HA 4.047 4.047 4.027 0.020 RESID 189 (A): C 179.581 179.581 179.485 0.096 RESID 189 (A): CA 55.451 55.451 54.721 0.730 RESID 189 (A): CB 18.294 18.294 18.369 -0.075 RESID 189 (A): H 7.713 7.713 7.908 -0.195 RESID 190 (M): N 117.427 117.427 117.257 0.170 RESID 190 (M): HA 4.087 4.087 4.031 0.056 RESID 190 (M): C 178.703 178.703 177.930 0.773 RESID 190 (M): CA 60.533 60.533 58.766 1.767 RESID 190 (M): CB 33.787 33.787 32.416 1.371 RESID 190 (M): H 8.583 8.583 8.673 -0.090 RESID 191 (D): N 119.773 119.773 120.820 -1.047 RESID 191 (D): HA 4.279 4.279 4.362 -0.083 RESID 191 (D): C 178.510 178.510 178.622 -0.112 RESID 191 (D): CA 57.263 57.263 57.428 -0.165 RESID 191 (D): CB 39.160 39.160 40.007 -0.847 RESID 191 (D): H 8.834 8.834 8.370 0.464 RESID 192 (A): N 123.732 123.732 122.505 1.227 RESID 192 (A): HA 3.910 3.910 3.894 0.016 RESID 192 (A): C 179.009 179.009 179.273 -0.264 RESID 192 (A): CA 55.401 55.401 54.946 0.455 RESID 192 (A): CB 15.776 15.776 17.463 -1.687 RESID 192 (A): H 7.540 7.540 7.557 -0.017 RESID 193 (A): N 120.769 120.769 121.336 -0.567 RESID 193 (A): HA 4.354 4.354 4.322 0.032 RESID 193 (A): C 179.458 179.458 179.499 -0.041 RESID 193 (A): CA 55.620 55.620 55.186 0.434 RESID 193 (A): CB 18.502 18.502 18.524 -0.022 RESID 193 (A): H 8.440 8.440 7.813 0.627 RESID 194 (E): N 121.975 121.975 118.680 3.295 RESID 194 (E): HA 4.371 4.371 4.059 0.312 RESID 194 (E): C 178.606 178.606 178.361 0.245 RESID 194 (E): CA 58.904 58.904 59.109 -0.205 RESID 194 (E): CB 27.359 27.359 28.949 -1.590 RESID 194 (E): H 8.806 8.806 8.315 0.491 RESID 195 (D): N 121.176 121.176 119.907 1.269 RESID 195 (D): HA 4.426 4.426 4.445 -0.019 RESID 195 (D): C 179.914 179.914 178.307 1.607 RESID 195 (D): CA 57.475 57.475 56.715 0.760 RESID 195 (D): CB 39.683 39.683 40.918 -1.235 RESID 195 (D): H 8.250 8.250 8.301 -0.051 RESID 196 (H): N 124.831 124.831 119.930 4.901 RESID 196 (H): HA 4.143 4.143 4.315 -0.172 RESID 196 (H): C 177.773 177.773 177.272 0.501 RESID 196 (H): CA 61.599 61.599 58.799 2.800 RESID 196 (H): CB 31.552 31.552 30.584 0.968 RESID 196 (H): H 8.842 8.842 8.186 0.656 RESID 197 (R): N 123.018 123.018 120.066 2.952 RESID 197 (R): HA 3.004 3.004 3.126 -0.122 RESID 197 (R): C 178.621 178.621 178.465 0.156 RESID 197 (R): CA 60.179 60.179 59.526 0.653 RESID 197 (R): CB 30.426 30.426 30.053 0.373 RESID 197 (R): H 8.325 8.325 8.285 0.040 RESID 198 (Q): N 115.046 115.046 116.658 -1.612 RESID 198 (Q): HA 3.778 3.778 4.016 -0.238 RESID 198 (Q): C 178.999 178.999 178.680 0.319 RESID 198 (Q): CA 58.442 58.442 58.320 0.122 RESID 198 (Q): CB 27.761 27.761 28.055 -0.294 RESID 198 (Q): H 8.371 8.371 7.885 0.486 RESID 199 (G): N 109.022 109.022 108.619 0.403 RESID 199 (G): C 175.396 175.396 176.044 -0.648 RESID 199 (G): CA 47.052 47.052 46.559 0.493 RESID 199 (G): H 8.185 8.185 7.861 0.324 RESID 200 (I): N 123.296 123.296 122.265 1.031 RESID 200 (I): HA 3.451 3.451 3.984 -0.533 RESID 200 (I): C 178.377 178.377 176.906 1.471 RESID 200 (I): CA 65.617 65.617 61.898 3.719 RESID 200 (I): CB 36.693 36.693 36.966 -0.273 RESID 200 (I): H 7.436 7.436 8.087 -0.651 RESID 201 (A): N 121.295 121.295 124.295 -3.000 RESID 201 (A): HA 4.565 4.565 4.252 0.313 RESID 201 (A): C 179.525 179.525 179.781 -0.256 RESID 201 (A): CA 53.110 53.110 54.121 -1.011 RESID 201 (A): CB 18.074 18.074 18.760 -0.686 RESID 201 (A): H 7.746 7.746 8.151 -0.405 RESID 202 (R): N 115.771 115.771 116.287 -0.516 RESID 202 (R): HA 3.889 3.889 4.073 -0.184 RESID 202 (R): C 178.002 178.002 177.629 0.373 RESID 202 (R): CA 58.396 58.396 58.687 -0.291 RESID 202 (R): CB 31.285 31.285 30.194 1.091 RESID 202 (R): H 7.992 7.992 7.953 0.039 RESID 203 (N): N 112.255 112.255 115.686 -3.431 RESID 203 (N): HA 4.492 4.492 4.628 -0.136 RESID 203 (N): C 179.670 179.670 175.164 4.506 RESID 203 (N): CA 53.932 53.932 54.231 -0.299 RESID 203 (N): CB 40.583 40.583 40.013 0.570 RESID 203 (N): H 7.780 7.780 7.526 0.254 RESID 204 (H): N 118.323 118.323 120.091 -1.768 RESID 204 (H): HA 4.615 4.615 4.665 -0.050 RESID 204 (H): C 172.094 172.094 174.007 -1.913 RESID 204 (H): CA 59.189 59.189 55.016 4.173 RESID 204 (H): CB 32.953 32.953 27.597 5.356 RESID 204 (H): H 8.599 8.599 7.616 0.983 RESID 205 (Y): N 111.784 111.784 115.570 -3.786 RESID 205 (Y): HA 4.324 4.324 4.271 0.053 RESID 205 (Y): C 173.274 173.274 173.832 -0.558 RESID 205 (Y): CA 56.395 56.395 57.209 -0.814 RESID 205 (Y): CB 39.387 39.387 36.168 3.219 RESID 205 (Y): H 7.208 7.208 7.573 -0.365 RESID 206 (D): N 116.772 116.772 123.814 -7.042 RESID 206 (D): HA 4.045 4.045 4.293 -0.248 RESID 206 (D): C 175.574 175.574 176.152 -0.578 RESID 206 (D): CA 56.411 56.411 55.273 1.138 RESID 206 (D): CB 40.246 40.246 39.688 0.558 RESID 206 (D): H 8.291 8.291 8.641 -0.350 RESID 207 (C): N 126.400 126.400 122.974 3.426 RESID 207 (C): HA 4.706 4.706 4.628 0.078 RESID 207 (C): C 172.727 172.727 174.469 -1.742 RESID 207 (C): CA 57.875 57.875 58.217 -0.342 RESID 207 (C): CB 26.980 26.980 29.891 -2.911 RESID 207 (C): H 7.526 7.526 7.950 -0.424 RESID 208 (G): N 113.539 113.539 110.462 3.077 RESID 208 (G): C 173.758 173.758 174.355 -0.597 RESID 208 (G): CA 44.568 44.568 43.998 0.570 RESID 208 (G): H 8.431 8.431 8.217 0.214 RESID 209 (Y): N 116.781 116.781 119.345 -2.564 RESID 209 (Y): HA 4.023 4.023 4.302 -0.279 RESID 209 (Y): C 178.056 178.056 178.290 -0.234 RESID 209 (Y): CA 65.058 65.058 61.674 3.384 RESID 209 (Y): CB 38.130 38.130 38.341 -0.211 RESID 209 (Y): H 8.405 8.405 8.972 -0.567 RESID 210 (E): N 120.275 120.275 119.295 0.980 RESID 210 (E): HA 4.097 4.097 4.026 0.071 RESID 210 (E): C 179.035 179.035 179.308 -0.273 RESID 210 (E): CA 60.149 60.149 59.432 0.717 RESID 210 (E): CB 28.289 28.289 29.213 -0.924 RESID 210 (E): H 8.942 8.942 8.827 0.115 RESID 211 (M): N 120.785 120.785 118.591 2.194 RESID 211 (M): HA 4.277 4.277 4.260 0.017 RESID 211 (M): C 177.394 177.394 177.522 -0.128 RESID 211 (M): CA 57.341 57.341 57.273 0.068 RESID 211 (M): CB 31.808 31.808 31.911 -0.103 RESID 211 (M): H 7.990 7.990 8.161 -0.171 RESID 212 (H): N 120.037 120.037 118.501 1.536 RESID 212 (H): HA 4.051 4.051 4.081 -0.030 RESID 212 (H): C 177.878 177.878 177.375 0.503 RESID 212 (H): CA 59.447 59.447 59.232 0.215 RESID 212 (H): CB 33.661 33.661 30.275 3.386 RESID 212 (H): H 8.664 8.664 8.474 0.190 RESID 213 (T): N 107.355 107.355 113.880 -6.525 RESID 213 (T): HA 3.758 3.758 3.936 -0.178 RESID 213 (T): C 175.832 175.832 175.843 -0.011 RESID 213 (T): CA 65.631 65.631 65.627 0.004 RESID 213 (T): CB 68.547 68.547 68.124 0.423 RESID 213 (T): H 8.342 8.342 8.109 0.233 RESID 214 (C): N 122.636 122.636 121.153 1.483 RESID 214 (C): HA 4.028 4.028 4.107 -0.079 RESID 214 (C): C 177.653 177.653 176.942 0.711 RESID 214 (C): CA 60.545 60.545 61.778 -1.232 RESID 214 (C): CB 36.093 36.093 25.949 10.144 RESID 214 (C): H 7.295 7.295 7.525 -0.230 RESID 215 (L): N 122.021 122.021 119.451 2.570 RESID 215 (L): HA 3.478 3.478 4.068 -0.590 RESID 215 (L): C 176.567 176.567 179.046 -2.479 RESID 215 (L): CA 57.666 57.666 57.218 0.448 RESID 215 (L): CB 41.068 41.068 40.641 0.427 RESID 215 (L): H 8.163 8.163 7.580 0.583 RESID 216 (G): N 101.954 101.954 107.211 -5.257 RESID 216 (G): C 174.545 174.545 176.137 -1.592 RESID 216 (G): CA 47.531 47.531 47.203 0.328 RESID 216 (G): H 8.061 8.061 7.499 0.562 RESID 217 (E): N 115.494 115.494 120.236 -4.742 RESID 217 (E): HA 4.022 4.022 4.199 -0.177 RESID 217 (E): C 180.055 180.055 178.192 1.863 RESID 217 (E): CA 58.558 58.558 58.147 0.411 RESID 217 (E): CB 28.982 28.982 29.181 -0.199 RESID 217 (E): H 7.665 7.665 7.689 -0.024 RESID 218 (M): N 123.559 123.559 117.580 5.979 RESID 218 (M): HA 4.108 4.108 4.323 -0.215 RESID 218 (M): C 179.022 179.022 178.159 0.863 RESID 218 (M): CA 58.294 58.294 58.234 0.059 RESID 218 (M): CB 31.858 31.858 33.064 -1.206 RESID 218 (M): H 7.695 7.695 7.523 0.172 RESID 219 (Y): N 115.943 115.943 118.351 -2.408 RESID 219 (Y): HA 4.210 4.210 4.278 -0.068 RESID 219 (Y): C 176.345 176.345 178.217 -1.872 RESID 219 (Y): CA 56.844 56.844 59.927 -3.083 RESID 219 (Y): CB 36.205 36.205 38.744 -2.539 RESID 219 (Y): H 7.647 7.647 7.809 -0.162 RESID 220 (V): N 109.492 109.492 115.814 -6.322 RESID 220 (V): HA 3.992 3.992 4.097 -0.105 RESID 220 (V): C 176.069 176.069 176.353 -0.284 RESID 220 (V): CA 62.230 62.230 64.471 -2.241 RESID 220 (V): CB 32.986 32.986 30.895 2.091 RESID 220 (V): H 6.867 6.867 7.588 -0.721 RESID 221 (S): N 115.769 115.769 114.758 1.011 RESID 221 (S): HA 4.342 4.342 4.668 -0.326 RESID 221 (S): C 174.451 174.451 173.689 0.762 RESID 221 (S): CA 60.195 60.195 58.476 1.719 RESID 221 (S): CB 63.468 63.468 63.607 -0.139 RESID 221 (S): H 8.324 8.324 8.073 0.251 RESID 222 (D): N 122.593 122.593 120.481 2.112 RESID 222 (D): HA 4.947 4.947 4.904 0.043 RESID 222 (D): C 176.099 176.099 175.668 0.431 RESID 222 (D): CA 52.671 52.671 52.869 -0.198 RESID 222 (D): CB 41.530 41.530 43.699 -2.169 RESID 222 (D): H 8.445 8.445 7.572 0.873 RESID 223 (E): N 124.517 124.517 125.740 -1.223 RESID 223 (E): HA 4.356 4.356 4.025 0.331 RESID 223 (E): C 177.551 177.551 178.237 -0.686 RESID 223 (E): CA 58.612 58.612 59.426 -0.814 RESID 223 (E): CB 29.295 29.295 29.527 -0.232 RESID 223 (E): H 8.871 8.871 8.917 -0.046 RESID 224 (R): N 117.891 117.891 119.640 -1.749 RESID 224 (R): HA 4.082 4.082 4.083 -0.001 RESID 224 (R): C 181.141 181.141 178.747 2.394 RESID 224 (R): CA 58.545 58.545 58.793 -0.248 RESID 224 (R): CB 30.732 30.732 29.523 1.209 RESID 224 (R): H 8.447 8.447 8.603 -0.156 RESID 225 (F): N 117.513 117.513 119.214 -1.701 RESID 225 (F): HA 4.057 4.057 4.275 -0.218 RESID 225 (F): C 178.185 178.185 177.930 0.255 RESID 225 (F): CA 61.886 61.886 61.286 0.600 RESID 225 (F): CB 39.646 39.646 38.346 1.300 RESID 225 (F): H 7.735 7.735 8.299 -0.564 RESID 226 (T): N 116.397 116.397 116.797 -0.400 RESID 226 (T): HA 3.690 3.690 3.868 -0.178 RESID 226 (T): C 176.108 176.108 176.386 -0.278 RESID 226 (T): CA 67.219 67.219 67.473 -0.254 RESID 226 (T): CB 68.688 68.688 68.525 0.164 RESID 226 (T): H 8.417 8.417 7.824 0.593 RESID 227 (R): N 116.543 116.543 121.383 -4.840 RESID 227 (R): HA 3.964 3.964 4.305 -0.341 RESID 227 (R): C 178.922 178.922 178.419 0.503 RESID 227 (R): CA 59.353 59.353 59.413 -0.061 RESID 227 (R): CB 30.354 30.354 30.264 0.090 RESID 227 (R): H 8.282 8.282 8.515 -0.233 RESID 228 (N): N 116.790 116.790 116.345 0.445 RESID 228 (N): HA 4.576 4.576 4.524 0.052 RESID 228 (N): C 177.740 177.740 177.060 0.680 RESID 228 (N): CA 55.458 55.458 55.609 -0.151 RESID 228 (N): CB 38.157 38.157 38.631 -0.474 RESID 228 (N): H 7.091 7.091 7.899 -0.808 RESID 229 (I): N 122.473 122.473 118.739 3.734 RESID 229 (I): HA 3.814 3.814 3.880 -0.066 RESID 229 (I): C 178.549 178.549 177.658 0.891 RESID 229 (I): CA 65.132 65.132 64.485 0.647 RESID 229 (I): CB 39.627 39.627 38.496 1.131 RESID 229 (I): H 8.470 8.470 8.296 0.174 RESID 230 (D): N 118.965 118.965 120.797 -1.832 RESID 230 (D): HA 4.660 4.660 4.552 0.108 RESID 230 (D): C 177.426 177.426 178.070 -0.644 RESID 230 (D): CA 55.758 55.758 55.814 -0.056 RESID 230 (D): CB 39.019 39.019 39.644 -0.625 RESID 230 (D): H 9.061 9.061 8.886 0.175 RESID 231 (A): N 123.431 123.431 122.167 1.264 RESID 231 (A): HA 4.045 4.045 3.974 0.071 RESID 231 (A): C 179.506 179.506 178.405 1.101 RESID 231 (A): CA 54.896 54.896 54.516 0.381 RESID 231 (A): CB 18.258 18.258 18.019 0.239 RESID 231 (A): H 7.099 7.099 7.573 -0.474 RESID 232 (A): N 115.904 115.904 119.046 -3.142 RESID 232 (A): HA 4.188 4.188 4.243 -0.055 RESID 232 (A): C 178.168 178.168 176.935 1.233 RESID 232 (A): CA 53.726 53.726 52.870 0.856 RESID 232 (A): CB 19.726 19.726 19.929 -0.203 RESID 232 (A): H 7.467 7.467 7.833 -0.366 RESID 233 (K): N 116.443 116.443 115.498 0.945 RESID 233 (K): HA 4.457 4.457 4.564 -0.107 RESID 233 (K): CA 54.429 54.429 53.763 0.666 RESID 233 (K): CB 34.938 34.938 32.452 2.486 RESID 233 (K): H 6.702 6.702 7.960 -1.258 RESID 234 (P): HA 4.283 4.283 4.484 -0.201 RESID 234 (P): C 177.388 177.388 177.533 -0.145 RESID 234 (P): CA 64.155 64.155 63.083 1.072 RESID 234 (P): CB 31.775 31.775 31.977 -0.202 RESID 235 (G): N 112.598 112.598 111.579 1.019 RESID 235 (G): C 174.838 174.838 175.887 -1.049 RESID 235 (G): CA 45.122 45.122 45.309 -0.187 RESID 235 (G): H 8.726 8.726 8.617 0.109 RESID 236 (L): N 126.543 126.543 120.124 6.419 RESID 236 (L): HA 4.264 4.264 4.153 0.111 RESID 236 (L): C 177.274 177.274 178.269 -0.995 RESID 236 (L): CA 58.013 58.013 57.781 0.232 RESID 236 (L): CB 41.669 41.669 41.258 0.411 RESID 236 (L): H 7.921 7.921 7.222 0.699 RESID 237 (A): N 125.981 125.981 121.614 4.367 RESID 237 (A): HA 3.773 3.773 4.098 -0.325 RESID 237 (A): C 179.070 179.070 179.564 -0.494 RESID 237 (A): CA 56.547 56.547 55.165 1.382 RESID 237 (A): CB 18.088 18.088 17.918 0.170 RESID 237 (A): H 10.961 10.961 8.447 2.514 RESID 238 (A): N 118.198 118.198 121.065 -2.867 RESID 238 (A): HA 3.790 3.790 4.129 -0.339 RESID 238 (A): C 178.912 178.912 179.286 -0.374 RESID 238 (A): CA 54.698 54.698 54.753 -0.055 RESID 238 (A): CB 17.646 17.646 18.322 -0.676 RESID 238 (A): H 8.188 8.188 8.325 -0.137 RESID 239 (Y): N 121.129 121.129 120.355 0.774 RESID 239 (Y): HA 4.073 4.073 4.415 -0.342 RESID 239 (Y): C 177.760 177.760 177.536 0.224 RESID 239 (Y): CA 62.241 62.241 61.844 0.397 RESID 239 (Y): CB 39.925 39.925 39.014 0.911 RESID 239 (Y): H 7.938 7.938 8.299 -0.361 RESID 240 (M): N 116.413 116.413 117.990 -1.577 RESID 240 (M): HA 3.288 3.288 4.330 -1.042 RESID 240 (M): C 177.911 177.911 177.956 -0.045 RESID 240 (M): CA 60.402 60.402 59.426 0.976 RESID 240 (M): CB 33.193 33.193 32.529 0.664 RESID 240 (M): H 9.197 9.197 8.722 0.475 RESID 241 (R): N 118.336 118.336 121.241 -2.905 RESID 241 (R): HA 3.386 3.386 3.854 -0.468 RESID 241 (R): C 178.167 178.167 177.900 0.267 RESID 241 (R): CA 60.834 60.834 59.853 0.981 RESID 241 (R): CB 28.264 28.264 29.947 -1.683 RESID 241 (R): H 8.562 8.562 7.939 0.623 RESID 242 (D): N 119.202 119.202 117.866 1.336 RESID 242 (D): HA 4.166 4.166 4.360 -0.194 RESID 242 (D): C 178.740 178.740 178.050 0.690 RESID 242 (D): CA 57.579 57.579 57.093 0.486 RESID 242 (D): CB 39.929 39.929 39.786 0.143 RESID 242 (D): H 8.011 8.011 7.835 0.176 RESID 243 (A): N 127.170 127.170 123.271 3.899 RESID 243 (A): HA 4.418 4.418 4.201 0.217 RESID 243 (A): C 179.897 179.897 180.024 -0.127 RESID 243 (A): CA 55.028 55.028 54.676 0.352 RESID 243 (A): CB 19.197 19.197 18.715 0.482 RESID 243 (A): H 8.633 8.633 7.316 1.317 RESID 244 (I): N 120.743 120.743 119.323 1.420 RESID 244 (I): HA 3.568 3.568 3.653 -0.085 RESID 244 (I): C 179.650 179.650 177.869 1.781 RESID 244 (I): CA 65.853 65.853 65.231 0.622 RESID 244 (I): CB 37.636 37.636 37.800 -0.164 RESID 244 (I): H 8.948 8.948 8.480 0.468 RESID 245 (L): N 121.766 121.766 121.901 -0.135 RESID 245 (L): HA 4.010 4.010 3.910 0.100 RESID 245 (L): C 179.141 179.141 178.620 0.521 RESID 245 (L): CA 58.606 58.606 57.715 0.891 RESID 245 (L): CB 41.110 41.110 40.907 0.203 RESID 245 (L): H 8.359 8.359 8.602 -0.243 RESID 246 (A): N 121.188 121.188 120.695 0.493 RESID 246 (A): HA 4.091 4.091 3.879 0.212 RESID 246 (A): C 180.846 180.846 179.419 1.427 RESID 246 (A): CA 55.339 55.339 55.344 -0.005 RESID 246 (A): CB 17.063 17.063 18.237 -1.174 RESID 246 (A): H 8.105 8.105 8.370 -0.265 RESID 247 (N): N 117.308 117.308 117.583 -0.275 RESID 247 (N): HA 4.592 4.592 4.477 0.115 RESID 247 (N): C 177.222 177.222 177.320 -0.098 RESID 247 (N): CA 56.445 56.445 55.963 0.482 RESID 247 (N): CB 40.427 40.427 38.498 1.929 RESID 247 (N): H 8.973 8.973 8.001 0.972 RESID 248 (A): N 124.315 124.315 121.256 3.059 RESID 248 (A): HA 3.865 3.865 4.200 -0.335 RESID 248 (A): C 180.895 180.895 179.463 1.432 RESID 248 (A): CA 55.902 55.902 54.931 0.971 RESID 248 (A): CB 18.237 18.237 18.439 -0.202 RESID 248 (A): H 8.393 8.393 8.065 0.328 RESID 249 (V): N 120.298 120.298 119.397 0.901 RESID 249 (V): HA 3.583 3.583 3.627 -0.044 RESID 249 (V): C 179.533 179.533 177.787 1.746 RESID 249 (V): CA 66.708 66.708 65.740 0.967 RESID 249 (V): CB 31.434 31.434 31.620 -0.186 RESID 249 (V): H 8.168 8.168 7.391 0.777 RESID 250 (R): N 116.524 116.524 115.879 0.645 RESID 250 (R): HA 4.278 4.278 4.039 0.239 RESID 250 (R): C 176.257 176.257 177.257 -1.000 RESID 250 (R): CA 58.005 58.005 58.142 -0.137 RESID 250 (R): CB 28.896 28.896 29.764 -0.868 RESID 250 (R): H 7.570 7.570 7.615 -0.045 RESID 251 (H): N 115.958 115.958 117.091 -1.133 RESID 251 (H): HA 4.495 4.495 4.627 -0.132 RESID 251 (H): C 173.281 173.281 175.832 -2.551 RESID 251 (H): CA 56.690 56.690 56.922 -0.232 RESID 251 (H): CB 28.790 28.790 30.364 -1.574 RESID 251 (H): H 7.196 7.196 7.644 -0.448 RESID 252 (T): N 118.184 118.184 118.717 -0.533 RESID 252 (T): HA 4.519 4.519 4.141 0.378 RESID 252 (T): CA 60.772 60.772 62.805 -2.033 RESID 252 (T): CB 70.092 70.092 69.309 0.783 RESID 252 (T): H 7.467 7.467 8.040 -0.573 N HA C CA CB H RESID 113 (N): 5.738 0.393 0.224 -1.686 -0.082 0.411 RESID 114 (L): 4.347 0.205 1.052 0.379 1.205 0.390 RESID 115 (T): 5.044 -0.096 ----- 2.054 -1.455 0.959 RESID 116 (P): ----- 0.069 0.350 0.233 -0.063 ----- RESID 117 (E): 0.122 -0.081 0.836 0.919 -0.530 -0.102 RESID 118 (E): 0.565 -0.029 -0.608 -0.583 2.038 0.088 RESID 119 (K): -1.331 -0.299 -0.910 0.702 0.404 0.212 RESID 120 (F): -3.168 0.298 2.379 -0.130 -0.457 0.195 RESID 121 (E): 1.379 0.021 -0.865 0.666 -0.129 -0.278 RESID 122 (V): -2.910 -0.266 -0.059 0.193 0.698 -0.470 RESID 123 (F): -1.072 -0.047 0.562 -0.179 0.790 0.066 RESID 124 (G): 3.586 ----- 0.287 1.192 ----- -0.112 RESID 125 (D): 3.491 -0.331 1.682 0.321 -0.298 0.825 RESID 126 (F): -0.046 -0.375 -0.223 0.091 -1.768 -0.384 RESID 127 (D): -2.247 0.017 ----- -0.870 0.188 -0.467 RESID 128 (P): ----- 0.644 -0.495 0.728 2.473 ----- RESID 129 (D): -1.443 0.169 0.121 0.297 1.281 -1.077 RESID 130 (Q): -0.333 -0.126 ----- -0.613 -0.534 -0.510 RESID 131 (Y): -1.461 0.112 0.134 0.097 1.736 -0.184 RESID 132 (E): -1.063 -0.024 -0.105 0.592 0.766 -0.782 RESID 133 (E): -1.053 -0.363 -0.840 0.782 -0.641 -0.032 RESID 134 (E): 1.041 -0.084 -0.722 0.526 -0.095 -0.484 RESID 135 (V): -1.408 0.480 0.678 0.172 -0.018 0.255 RESID 136 (R): -1.290 0.471 ----- 1.026 1.431 -0.539 RESID 137 (E): 0.939 -0.211 0.652 0.768 -0.059 0.673 RESID 138 (R): -3.510 -0.466 ----- 0.444 -0.272 0.148 RESID 139 (W): 2.982 -0.760 -0.271 1.126 2.216 0.704 RESID 140 (G): 1.512 ----- -1.357 -0.156 ----- -0.422 RESID 141 (N): 0.229 0.172 1.242 0.125 -1.211 -0.171 RESID 142 (T): -2.790 0.342 0.793 -0.943 3.085 0.292 RESID 143 (D): -0.953 -0.232 1.418 0.177 -0.679 0.359 RESID 144 (A): -1.790 0.200 -0.056 0.759 0.570 0.263 RESID 145 (Y): -2.243 0.067 0.095 0.673 1.683 0.362 RESID 146 (R): 1.033 0.018 1.397 -0.081 0.152 0.013 RESID 147 (Q): 1.508 -0.217 0.320 0.879 0.549 1.084 RESID 148 (S): -1.639 0.620 1.758 -0.355 0.069 0.101 RESID 149 (K): 1.938 -0.022 ----- -0.424 -0.538 0.146 RESID 150 (E): -1.414 -0.104 0.380 -0.021 0.834 -0.568 RESID 151 (K): -0.296 -0.516 -0.132 0.568 0.004 0.867 RESID 152 (T): -6.470 -1.258 1.328 -1.344 1.641 -0.412 RESID 153 (A): -0.064 -0.278 0.510 1.520 -0.189 -0.552 RESID 154 (S): -5.162 -0.004 1.767 -0.565 0.242 -0.657 RESID 155 (Y): 0.942 0.670 1.749 -2.778 -1.857 -0.220 RESID 156 (T): 3.687 0.093 0.247 0.655 0.117 2.069 RESID 157 (K): -0.448 -0.269 -1.183 1.022 -0.316 0.280 RESID 158 (E): -3.788 -0.085 0.781 0.194 -0.260 0.293 RESID 159 (D): -0.588 -0.160 -1.708 0.462 0.728 -0.325 RESID 160 (W): -3.290 0.011 -0.142 0.644 -0.212 0.174 RESID 161 (Q): 0.896 -0.047 -1.130 -0.190 0.982 0.228 RESID 162 (R): -0.030 -0.211 -0.214 0.996 -0.830 -0.647 RESID 163 (I): 1.391 -0.537 0.985 1.534 0.627 0.717 RESID 164 (Q): 1.473 0.057 0.466 -0.742 0.633 0.626 RESID 165 (D): 2.898 -0.096 1.413 0.804 -0.251 0.289 RESID 166 (E): 1.342 -0.198 1.349 0.781 0.120 0.889 RESID 167 (A): 0.387 0.280 1.849 -0.157 -0.443 -0.147 RESID 168 (D): 2.033 0.125 0.538 0.526 0.301 0.292 RESID 169 (E): 1.117 0.056 0.167 0.746 -0.382 0.502 RESID 170 (L): 2.424 -0.007 0.802 0.177 0.198 0.170 RESID 171 (T): 6.187 0.129 -0.758 2.604 -0.025 1.308 RESID 172 (R): -2.920 -0.097 0.778 1.494 0.884 0.517 RESID 173 (R): 0.987 -0.091 -3.140 0.382 1.193 0.216 RESID 174 (F): -1.336 0.076 -0.078 1.878 2.067 0.292 RESID 175 (V): -0.594 -0.290 -0.803 1.410 0.725 0.084 RESID 176 (A): -2.818 -0.273 1.642 0.126 -0.881 -0.500 RESID 177 (L): 4.836 -0.113 0.135 0.838 0.578 -0.619 RESID 178 (M): -1.312 -0.333 2.374 0.618 1.371 -0.131 RESID 179 (D): 0.621 -0.017 0.302 0.532 -0.135 0.735 RESID 180 (A): -0.392 0.134 -0.434 -0.021 0.307 0.017 RESID 181 (G): 1.801 ----- 0.904 0.663 ----- 0.450 RESID 182 (E): -1.553 0.048 ----- 0.752 -0.922 -0.024 RESID 183 (P): ----- 0.265 0.278 -0.483 0.868 ----- RESID 184 (A): 1.955 -0.199 -3.886 0.676 1.477 0.602 RESID 185 (D): -7.059 -0.113 0.948 -2.121 -1.438 -0.838 RESID 186 (S): -2.586 -0.130 -0.946 -0.140 0.933 0.308 RESID 187 (E): -2.210 -0.290 -0.559 0.243 -0.213 0.202 RESID 188 (G): -4.042 ----- 1.275 0.216 ----- 0.564 RESID 189 (A): 1.208 0.020 0.096 0.730 -0.075 -0.195 RESID 190 (M): 0.170 0.056 0.773 1.767 1.371 -0.090 RESID 191 (D): -1.047 -0.083 -0.112 -0.165 -0.847 0.464 RESID 192 (A): 1.227 0.016 -0.264 0.455 -1.687 -0.017 RESID 193 (A): -0.567 0.032 -0.041 0.434 -0.022 0.627 RESID 194 (E): 3.295 0.312 0.245 -0.205 -1.590 0.491 RESID 195 (D): 1.269 -0.019 1.607 0.760 -1.235 -0.051 RESID 196 (H): 4.901 -0.172 0.501 2.800 0.968 0.656 RESID 197 (R): 2.952 -0.122 0.156 0.653 0.373 0.040 RESID 198 (Q): -1.612 -0.238 0.319 0.122 -0.294 0.486 RESID 199 (G): 0.403 ----- -0.648 0.493 ----- 0.324 RESID 200 (I): 1.031 -0.533 1.471 3.719 -0.273 -0.651 RESID 201 (A): -3.000 0.313 -0.256 -1.011 -0.686 -0.405 RESID 202 (R): -0.516 -0.184 0.373 -0.291 1.091 0.039 RESID 203 (N): -3.431 -0.136 4.506 -0.299 0.570 0.254 RESID 204 (H): -1.768 -0.050 -1.913 4.173 5.356 0.983 RESID 205 (Y): -3.786 0.053 -0.558 -0.814 3.219 -0.365 RESID 206 (D): -7.042 -0.248 -0.578 1.138 0.558 -0.350 RESID 207 (C): 3.426 0.078 -1.742 -0.342 -2.911 -0.424 RESID 208 (G): 3.077 ----- -0.597 0.570 ----- 0.214 RESID 209 (Y): -2.564 -0.279 -0.234 3.384 -0.211 -0.567 RESID 210 (E): 0.980 0.071 -0.273 0.717 -0.924 0.115 RESID 211 (M): 2.194 0.017 -0.128 0.068 -0.103 -0.171 RESID 212 (H): 1.536 -0.030 0.503 0.215 3.386 0.190 RESID 213 (T): -6.525 -0.178 -0.011 0.004 0.423 0.233 RESID 214 (C): 1.483 -0.079 0.711 -1.232 10.144 -0.230 RESID 215 (L): 2.570 -0.590 -2.479 0.448 0.427 0.583 RESID 216 (G): -5.257 ----- -1.592 0.328 ----- 0.562 RESID 217 (E): -4.742 -0.177 1.863 0.411 -0.199 -0.024 RESID 218 (M): 5.979 -0.215 0.863 0.059 -1.206 0.172 RESID 219 (Y): -2.408 -0.068 -1.872 -3.083 -2.539 -0.162 RESID 220 (V): -6.322 -0.105 -0.284 -2.241 2.091 -0.721 RESID 221 (S): 1.011 -0.326 0.762 1.719 -0.139 0.251 RESID 222 (D): 2.112 0.043 0.431 -0.198 -2.169 0.873 RESID 223 (E): -1.223 0.331 -0.686 -0.814 -0.232 -0.046 RESID 224 (R): -1.749 -0.001 2.394 -0.248 1.209 -0.156 RESID 225 (F): -1.701 -0.218 0.255 0.600 1.300 -0.564 RESID 226 (T): -0.400 -0.178 -0.278 -0.254 0.164 0.593 RESID 227 (R): -4.840 -0.341 0.503 -0.061 0.090 -0.233 RESID 228 (N): 0.445 0.052 0.680 -0.151 -0.474 -0.808 RESID 229 (I): 3.734 -0.066 0.891 0.647 1.131 0.174 RESID 230 (D): -1.832 0.108 -0.644 -0.056 -0.625 0.175 RESID 231 (A): 1.264 0.071 1.101 0.381 0.239 -0.474 RESID 232 (A): -3.142 -0.055 1.233 0.856 -0.203 -0.366 RESID 233 (K): 0.945 -0.107 ----- 0.666 2.486 -1.258 RESID 234 (P): ----- -0.201 -0.145 1.072 -0.202 ----- RESID 235 (G): 1.019 ----- -1.049 -0.187 ----- 0.109 RESID 236 (L): 6.419 0.111 -0.995 0.232 0.411 0.699 RESID 237 (A): 4.367 -0.325 -0.494 1.382 0.170 2.514 RESID 238 (A): -2.867 -0.339 -0.374 -0.055 -0.676 -0.137 RESID 239 (Y): 0.774 -0.342 0.224 0.397 0.911 -0.361 RESID 240 (M): -1.577 -1.042 -0.045 0.976 0.664 0.475 RESID 241 (R): -2.905 -0.468 0.267 0.981 -1.683 0.623 RESID 242 (D): 1.336 -0.194 0.690 0.486 0.143 0.176 RESID 243 (A): 3.899 0.217 -0.127 0.352 0.482 1.317 RESID 244 (I): 1.420 -0.085 1.781 0.622 -0.164 0.468 RESID 245 (L): -0.135 0.100 0.521 0.891 0.203 -0.243 RESID 246 (A): 0.493 0.212 1.427 -0.005 -1.174 -0.265 RESID 247 (N): -0.275 0.115 -0.098 0.482 1.929 0.972 RESID 248 (A): 3.059 -0.335 1.432 0.971 -0.202 0.328 RESID 249 (V): 0.901 -0.044 1.746 0.967 -0.186 0.777 RESID 250 (R): 0.645 0.239 -1.000 -0.137 -0.868 -0.045 RESID 251 (H): -1.133 -0.132 -2.551 -0.232 -1.574 -0.448 RESID 252 (T): -0.533 0.378 ----- -2.033 0.783 -0.573 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 137 Average Difference: 0.112 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 149 Average Difference: 0.060 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 132 Average Difference: -0.194 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 141 Average Difference: -0.345 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 133 Average Difference: -0.301 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 137 Average Difference: -0.120 +/- 0.568 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 124.000 -2.618 RESID 112 (I): HA 4.297 4.297 3.215 1.082 RESID 112 (I): C 176.222 176.222 176.818 -0.596 RESID 112 (I): CA 62.092 62.092 63.569 -1.477 RESID 112 (I): CB 38.688 38.688 37.823 0.865 RESID 112 (I): H 9.698 9.698 8.319 1.379 RESID 113 (N): N 124.163 124.163 116.189 7.974 RESID 113 (N): HA 4.811 4.811 4.400 0.411 RESID 113 (N): C 174.382 174.382 174.152 0.230 RESID 113 (N): CA 53.159 53.159 53.746 -0.587 RESID 113 (N): CB 37.067 37.067 37.567 -0.500 RESID 113 (N): H 8.908 8.908 8.720 0.188 RESID 114 (L): N 120.054 120.054 117.170 2.884 RESID 114 (L): HA 4.970 4.970 4.770 0.200 RESID 114 (L): C 177.083 177.083 176.476 0.607 RESID 114 (L): CA 53.357 53.357 52.711 0.646 RESID 114 (L): CB 46.644 46.644 45.111 1.533 RESID 114 (L): H 7.755 7.755 7.851 -0.096 RESID 115 (T): N 114.182 114.182 110.461 3.721 RESID 115 (T): HA 4.646 4.646 4.727 -0.081 RESID 115 (T): CA 60.734 60.734 58.363 2.371 RESID 115 (T): CB 67.912 67.912 69.725 -1.813 RESID 115 (T): H 9.290 9.290 8.057 1.233 RESID 116 (P): HA 4.127 4.127 4.152 -0.025 RESID 116 (P): C 179.374 179.374 178.654 0.720 RESID 116 (P): CA 66.457 66.457 65.831 0.626 RESID 116 (P): CB 31.684 31.684 31.753 -0.069 RESID 117 (E): N 117.008 117.008 116.393 0.615 RESID 117 (E): HA 4.114 4.114 4.307 -0.193 RESID 117 (E): C 179.571 179.571 179.382 0.189 RESID 117 (E): CA 60.454 60.454 59.283 1.171 RESID 117 (E): CB 28.894 28.894 28.667 0.227 RESID 117 (E): H 8.758 8.758 8.960 -0.202 RESID 118 (E): N 120.832 120.832 120.201 0.631 RESID 118 (E): HA 4.057 4.057 4.212 -0.155 RESID 118 (E): C 178.541 178.541 178.790 -0.249 RESID 118 (E): CA 58.898 58.898 58.661 0.237 RESID 118 (E): CB 31.761 31.761 29.042 2.719 RESID 118 (E): H 7.787 7.787 8.202 -0.415 RESID 119 (K): N 117.729 117.729 119.311 -1.582 RESID 119 (K): HA 3.849 3.849 4.291 -0.442 RESID 119 (K): C 178.013 178.013 179.028 -1.015 RESID 119 (K): CA 60.624 60.624 59.390 1.234 RESID 119 (K): CB 32.538 32.538 32.117 0.421 RESID 119 (K): H 8.802 8.802 8.481 0.321 RESID 120 (F): N 117.996 117.996 122.621 -4.625 RESID 120 (F): HA 4.629 4.629 4.905 -0.276 RESID 120 (F): C 178.739 178.739 177.006 1.733 RESID 120 (F): CA 60.474 60.474 59.828 0.646 RESID 120 (F): CB 38.940 38.940 39.489 -0.549 RESID 120 (F): H 7.942 7.942 7.905 0.037 RESID 121 (E): N 119.499 119.499 118.636 0.863 RESID 121 (E): HA 3.782 3.782 3.801 -0.019 RESID 121 (E): C 177.281 177.281 177.923 -0.642 RESID 121 (E): CA 59.438 59.438 58.787 0.651 RESID 121 (E): CB 29.843 29.843 29.758 0.086 RESID 121 (E): H 7.899 7.899 7.779 0.120 RESID 122 (V): N 115.132 115.132 117.968 -2.836 RESID 122 (V): HA 3.708 3.708 3.826 -0.118 RESID 122 (V): C 177.123 177.123 177.008 0.115 RESID 122 (V): CA 65.126 65.126 65.547 -0.421 RESID 122 (V): CB 33.312 33.312 32.405 0.907 RESID 122 (V): H 7.658 7.658 7.716 -0.058 RESID 123 (F): N 114.752 114.752 115.824 -1.072 RESID 123 (F): HA 4.553 4.553 4.536 0.017 RESID 123 (F): C 177.798 177.798 176.506 1.292 RESID 123 (F): CA 58.306 58.306 58.638 -0.332 RESID 123 (F): CB 41.041 41.041 40.301 0.740 RESID 123 (F): H 8.702 8.702 8.306 0.396 RESID 124 (G): N 112.030 112.030 107.571 4.459 RESID 124 (G): C 174.102 174.102 174.413 -0.311 RESID 124 (G): CA 46.362 46.362 44.667 1.695 RESID 124 (G): H 8.048 8.048 7.753 0.295 RESID 125 (D): N 124.486 124.486 124.622 -0.136 RESID 125 (D): HA 4.609 4.609 4.954 -0.345 RESID 125 (D): C 175.962 175.962 174.899 1.063 RESID 125 (D): CA 54.791 54.791 54.678 0.112 RESID 125 (D): CB 40.793 40.793 39.275 1.518 RESID 125 (D): H 8.640 8.640 8.692 -0.052 RESID 126 (F): N 121.546 121.546 121.829 -0.283 RESID 126 (F): HA 4.396 4.396 4.764 -0.368 RESID 126 (F): C 173.028 173.028 173.299 -0.271 RESID 126 (F): CA 57.772 57.772 56.944 0.828 RESID 126 (F): CB 40.010 40.010 41.319 -1.310 RESID 126 (F): H 7.591 7.591 8.010 -0.419 RESID 127 (D): N 124.320 124.320 129.009 -4.689 RESID 127 (D): HA 4.693 4.693 4.763 -0.070 RESID 127 (D): CA 48.616 48.616 51.185 -2.569 RESID 127 (D): CB 41.572 41.572 41.663 -0.091 RESID 127 (D): H 7.679 7.679 8.546 -0.867 RESID 128 (P): HA 4.520 4.520 3.197 1.323 RESID 128 (P): C 177.155 177.155 177.445 -0.290 RESID 128 (P): CA 65.079 65.079 64.082 0.997 RESID 128 (P): CB 34.242 34.242 31.486 2.756 RESID 129 (D): N 115.890 115.890 117.036 -1.146 RESID 129 (D): HA 4.374 4.374 4.173 0.201 RESID 129 (D): C 178.339 178.339 177.016 1.323 RESID 129 (D): CA 56.480 56.480 56.543 -0.063 RESID 129 (D): CB 39.995 39.995 39.529 0.466 RESID 129 (D): H 7.615 7.615 8.520 -0.905 RESID 130 (Q): N 118.538 118.538 115.930 2.608 RESID 130 (Q): HA 3.877 3.877 4.087 -0.210 RESID 130 (Q): CA 57.502 57.502 56.703 0.799 RESID 130 (Q): CB 28.121 28.121 29.435 -1.314 RESID 130 (Q): H 7.154 7.154 7.327 -0.173 RESID 131 (Y): N 115.911 115.911 111.217 4.694 RESID 131 (Y): HA 4.952 4.952 4.844 0.108 RESID 131 (Y): C 175.160 175.160 175.363 -0.203 RESID 131 (Y): CA 56.457 56.457 54.802 1.655 RESID 131 (Y): CB 40.053 40.053 37.423 2.630 RESID 131 (Y): H 7.611 7.611 7.590 0.021 RESID 132 (E): N 120.510 120.510 123.104 -2.594 RESID 132 (E): HA 3.938 3.938 3.892 0.046 RESID 132 (E): C 178.404 178.404 178.552 -0.148 RESID 132 (E): CA 60.506 60.506 60.207 0.299 RESID 132 (E): CB 29.956 29.956 29.134 0.822 RESID 132 (E): H 7.159 7.159 7.917 -0.758 RESID 133 (E): N 118.442 118.442 120.241 -1.799 RESID 133 (E): HA 3.964 3.964 4.014 -0.050 RESID 133 (E): C 177.825 177.825 178.260 -0.435 RESID 133 (E): CA 59.421 59.421 59.056 0.365 RESID 133 (E): CB 28.626 28.626 28.883 -0.257 RESID 133 (E): H 8.608 8.608 8.746 -0.138 RESID 134 (E): N 122.120 122.120 118.674 3.446 RESID 134 (E): HA 3.952 3.952 4.040 -0.088 RESID 134 (E): C 177.954 177.954 178.800 -0.846 RESID 134 (E): CA 59.057 59.057 58.844 0.213 RESID 134 (E): CB 28.796 28.796 28.768 0.028 RESID 134 (E): H 7.857 7.857 8.412 -0.555 RESID 135 (V): N 118.460 118.460 119.763 -1.303 RESID 135 (V): HA 3.947 3.947 3.421 0.526 RESID 135 (V): C 177.808 177.808 177.149 0.659 RESID 135 (V): CA 65.765 65.765 66.327 -0.562 RESID 135 (V): CB 31.333 31.333 31.322 0.011 RESID 135 (V): H 8.369 8.369 7.568 0.801 RESID 136 (R): N 118.317 118.317 117.647 0.670 RESID 136 (R): HA 4.027 4.027 3.012 1.015 RESID 136 (R): CA 59.477 59.477 58.454 1.023 RESID 136 (R): CB 30.067 30.067 28.897 1.170 RESID 136 (R): H 7.629 7.629 7.681 -0.052 RESID 137 (E): N 120.331 120.331 120.193 0.138 RESID 137 (E): HA 3.747 3.747 4.006 -0.259 RESID 137 (E): C 178.540 178.540 178.103 0.437 RESID 137 (E): CA 59.310 59.310 58.498 0.812 RESID 137 (E): CB 29.509 29.509 29.192 0.317 RESID 137 (E): H 8.482 8.482 7.496 0.986 RESID 138 (R): N 115.408 115.408 118.729 -3.321 RESID 138 (R): HA 3.581 3.581 4.094 -0.513 RESID 138 (R): CA 58.661 58.661 58.677 -0.016 RESID 138 (R): CB 29.937 29.937 30.408 -0.471 RESID 138 (R): H 8.169 8.169 7.919 0.250 RESID 139 (W): N 120.809 120.809 117.010 3.799 RESID 139 (W): HA 4.111 4.111 4.946 -0.835 RESID 139 (W): C 176.885 176.885 177.192 -0.307 RESID 139 (W): CA 58.168 58.168 56.880 1.288 RESID 139 (W): CB 31.739 31.739 29.280 2.459 RESID 139 (W): H 7.658 7.658 6.861 0.797 RESID 140 (G): N 111.272 111.272 110.075 1.197 RESID 140 (G): C 173.306 173.306 174.124 -0.818 RESID 140 (G): CA 46.476 46.476 46.091 0.385 RESID 140 (G): H 7.665 7.665 7.661 0.004 RESID 141 (N): N 115.822 115.822 115.729 0.093 RESID 141 (N): HA 5.053 5.053 4.880 0.173 RESID 141 (N): C 175.911 175.911 174.334 1.577 RESID 141 (N): CA 52.254 52.254 53.012 -0.758 RESID 141 (N): CB 38.247 38.247 39.653 -1.406 RESID 141 (N): H 8.319 8.319 8.519 -0.200 RESID 142 (T): N 109.991 109.991 113.792 -3.801 RESID 142 (T): HA 4.735 4.735 4.427 0.308 RESID 142 (T): C 175.718 175.718 175.601 0.117 RESID 142 (T): CA 61.005 61.005 61.630 -0.625 RESID 142 (T): CB 73.005 73.005 69.426 3.579 RESID 142 (T): H 7.936 7.936 7.954 -0.018 RESID 143 (D): N 124.210 124.210 126.991 -2.781 RESID 143 (D): HA 4.519 4.519 4.334 0.185 RESID 143 (D): C 178.341 178.341 177.453 0.888 RESID 143 (D): CA 57.445 57.445 56.679 0.765 RESID 143 (D): CB 40.250 40.250 39.980 0.270 RESID 143 (D): H 9.115 9.115 8.893 0.222 RESID 144 (A): N 121.107 121.107 122.792 -1.685 RESID 144 (A): HA 3.860 3.860 3.672 0.188 RESID 144 (A): C 178.825 178.825 178.788 0.037 RESID 144 (A): CA 54.980 54.980 54.176 0.804 RESID 144 (A): CB 18.055 18.055 17.221 0.834 RESID 144 (A): H 8.303 8.303 8.231 0.072 RESID 145 (Y): N 117.321 117.321 119.341 -2.020 RESID 145 (Y): HA 4.206 4.206 4.050 0.156 RESID 145 (Y): C 177.475 177.475 177.600 -0.125 RESID 145 (Y): CA 62.440 62.440 61.245 1.196 RESID 145 (Y): CB 40.172 40.172 38.383 1.789 RESID 145 (Y): H 8.063 8.063 8.352 -0.289 RESID 146 (R): N 119.816 119.816 118.297 1.519 RESID 146 (R): HA 3.909 3.909 3.879 0.030 RESID 146 (R): C 179.507 179.507 178.095 1.412 RESID 146 (R): CA 60.249 60.249 59.086 1.163 RESID 146 (R): CB 30.035 30.035 29.451 0.584 RESID 146 (R): H 7.935 7.935 7.984 -0.049 RESID 147 (Q): N 118.389 118.389 119.147 -0.758 RESID 147 (Q): HA 4.099 4.099 3.926 0.173 RESID 147 (Q): C 178.835 178.835 178.494 0.341 RESID 147 (Q): CA 59.207 59.207 58.726 0.481 RESID 147 (Q): CB 28.656 28.656 27.872 0.784 RESID 147 (Q): H 8.857 8.857 7.524 1.333 RESID 148 (S): N 115.484 115.484 115.131 0.353 RESID 148 (S): HA 4.913 4.913 4.501 0.412 RESID 148 (S): C 177.897 177.897 176.224 1.673 RESID 148 (S): CA 61.479 61.479 61.130 0.349 RESID 148 (S): CB 63.374 63.374 63.050 0.324 RESID 148 (S): H 8.564 8.564 7.943 0.621 RESID 149 (K): N 122.355 122.355 120.369 1.986 RESID 149 (K): HA 3.951 3.951 4.056 -0.105 RESID 149 (K): CA 58.368 58.368 58.597 -0.229 RESID 149 (K): CB 31.243 31.243 31.802 -0.559 RESID 149 (K): H 8.328 8.328 7.315 1.013 RESID 150 (E): N 117.410 117.410 119.937 -2.527 RESID 150 (E): HA 4.071 4.071 4.147 -0.076 RESID 150 (E): C 178.835 178.835 178.096 0.739 RESID 150 (E): CA 58.791 58.791 58.800 -0.009 RESID 150 (E): CB 29.768 29.768 29.573 0.195 RESID 150 (E): H 7.364 7.364 7.884 -0.520 RESID 151 (K): N 119.018 119.018 115.994 3.024 RESID 151 (K): HA 3.851 3.851 4.314 -0.463 RESID 151 (K): C 178.753 178.753 178.848 -0.095 RESID 151 (K): CA 59.454 59.454 58.173 1.281 RESID 151 (K): CB 33.102 33.102 33.069 0.033 RESID 151 (K): H 8.331 8.331 7.570 0.761 RESID 152 (T): N 105.346 105.346 111.241 -5.895 RESID 152 (T): HA 2.723 2.723 4.377 -1.654 RESID 152 (T): C 177.232 177.232 176.151 1.081 RESID 152 (T): CA 63.005 63.005 62.342 0.663 RESID 152 (T): CB 70.232 70.232 68.472 1.760 RESID 152 (T): H 8.292 8.292 8.466 -0.174 RESID 153 (A): N 123.929 123.929 125.291 -1.362 RESID 153 (A): HA 4.179 4.179 4.191 -0.012 RESID 153 (A): C 178.773 178.773 178.309 0.464 RESID 153 (A): CA 55.167 55.167 54.499 0.668 RESID 153 (A): CB 18.583 18.583 18.019 0.564 RESID 153 (A): H 7.126 7.126 7.928 -0.802 RESID 154 (S): N 108.332 108.332 110.914 -2.582 RESID 154 (S): HA 4.620 4.620 4.587 0.033 RESID 154 (S): C 174.986 174.986 174.226 0.760 RESID 154 (S): CA 57.658 57.658 57.504 0.154 RESID 154 (S): CB 63.980 63.980 65.141 -1.161 RESID 154 (S): H 7.540 7.540 7.999 -0.459 RESID 155 (Y): N 121.672 121.672 122.910 -1.238 RESID 155 (Y): HA 5.090 5.090 4.088 1.002 RESID 155 (Y): C 177.896 177.896 176.609 1.287 RESID 155 (Y): CA 54.515 54.515 59.680 -5.165 RESID 155 (Y): CB 36.615 36.615 38.288 -1.673 RESID 155 (Y): H 7.296 7.296 7.786 -0.490 RESID 156 (T): N 115.893 115.893 113.940 1.953 RESID 156 (T): HA 4.886 4.886 4.818 0.068 RESID 156 (T): C 175.990 175.990 175.409 0.581 RESID 156 (T): CA 60.033 60.033 58.878 1.155 RESID 156 (T): CB 72.192 72.192 71.892 0.300 RESID 156 (T): H 9.791 9.791 7.739 2.052 RESID 157 (K): N 121.169 121.169 120.261 0.908 RESID 157 (K): HA 3.959 3.959 4.214 -0.255 RESID 157 (K): C 177.139 177.139 178.353 -1.214 RESID 157 (K): CA 61.705 61.705 59.930 1.775 RESID 157 (K): CB 32.128 32.128 31.901 0.227 RESID 157 (K): H 9.313 9.313 8.912 0.401 RESID 158 (E): N 115.594 115.594 120.529 -4.935 RESID 158 (E): HA 3.995 3.995 4.014 -0.019 RESID 158 (E): C 179.493 179.493 178.192 1.301 RESID 158 (E): CA 59.877 59.877 59.332 0.545 RESID 158 (E): CB 29.083 29.083 29.301 -0.218 RESID 158 (E): H 8.413 8.413 7.874 0.539 RESID 159 (D): N 119.337 119.337 120.111 -0.774 RESID 159 (D): HA 4.163 4.163 4.212 -0.049 RESID 159 (D): C 177.065 177.065 178.314 -1.249 RESID 159 (D): CA 57.308 57.308 56.531 0.777 RESID 159 (D): CB 40.667 40.667 39.881 0.786 RESID 159 (D): H 7.329 7.329 7.556 -0.227 RESID 160 (W): N 117.384 117.384 120.177 -2.793 RESID 160 (W): HA 4.391 4.391 4.570 -0.179 RESID 160 (W): C 178.357 178.357 178.391 -0.034 RESID 160 (W): CA 60.353 60.353 58.824 1.529 RESID 160 (W): CB 29.756 29.756 29.801 -0.045 RESID 160 (W): H 7.872 7.872 7.669 0.203 RESID 161 (Q): N 118.338 118.338 119.609 -1.271 RESID 161 (Q): HA 3.833 3.833 4.000 -0.167 RESID 161 (Q): C 177.066 177.066 178.269 -1.203 RESID 161 (Q): CA 58.493 58.493 58.366 0.127 RESID 161 (Q): CB 29.093 29.093 28.375 0.718 RESID 161 (Q): H 8.823 8.823 8.548 0.275 RESID 162 (R): N 120.833 120.833 120.103 0.730 RESID 162 (R): HA 4.050 4.050 4.280 -0.230 RESID 162 (R): C 178.447 178.447 178.503 -0.056 RESID 162 (R): CA 59.725 59.725 58.084 1.641 RESID 162 (R): CB 28.898 28.898 29.810 -0.912 RESID 162 (R): H 7.662 7.662 8.371 -0.709 RESID 163 (I): N 119.478 119.478 118.500 0.978 RESID 163 (I): HA 3.282 3.282 4.082 -0.800 RESID 163 (I): C 178.936 178.936 178.728 0.208 RESID 163 (I): CA 65.831 65.831 63.780 2.051 RESID 163 (I): CB 38.371 38.371 36.777 1.594 RESID 163 (I): H 8.009 8.009 7.637 0.372 RESID 164 (Q): N 122.219 122.219 119.750 2.469 RESID 164 (Q): HA 4.017 4.017 4.046 -0.029 RESID 164 (Q): C 178.019 178.019 177.431 0.588 RESID 164 (Q): CA 58.242 58.242 59.063 -0.821 RESID 164 (Q): CB 28.576 28.576 28.147 0.429 RESID 164 (Q): H 8.441 8.441 7.800 0.641 RESID 165 (D): N 121.480 121.480 118.613 2.867 RESID 165 (D): HA 4.373 4.373 4.626 -0.253 RESID 165 (D): C 180.142 180.142 178.739 1.403 RESID 165 (D): CA 57.720 57.720 56.760 0.960 RESID 165 (D): CB 39.564 39.564 39.760 -0.196 RESID 165 (D): H 8.843 8.843 7.837 1.006 RESID 166 (E): N 120.939 120.939 120.090 0.849 RESID 166 (E): HA 3.962 3.962 4.105 -0.143 RESID 166 (E): C 180.021 180.021 178.704 1.317 RESID 166 (E): CA 59.354 59.354 58.899 0.455 RESID 166 (E): CB 29.524 29.524 29.641 -0.117 RESID 166 (E): H 8.482 8.482 7.711 0.771 RESID 167 (A): N 123.816 123.816 123.152 0.664 RESID 167 (A): HA 4.206 4.206 3.994 0.212 RESID 167 (A): C 180.762 180.762 179.020 1.742 RESID 167 (A): CA 55.303 55.303 55.342 -0.039 RESID 167 (A): CB 17.851 17.851 18.237 -0.386 RESID 167 (A): H 8.043 8.043 7.345 0.698 RESID 168 (D): N 120.367 120.367 118.916 1.451 RESID 168 (D): HA 4.409 4.409 4.288 0.121 RESID 168 (D): C 178.772 178.772 178.263 0.509 RESID 168 (D): CA 57.423 57.423 56.875 0.548 RESID 168 (D): CB 40.268 40.268 39.613 0.655 RESID 168 (D): H 8.937 8.937 8.639 0.298 RESID 169 (E): N 121.207 121.207 120.245 0.962 RESID 169 (E): HA 4.109 4.109 4.069 0.040 RESID 169 (E): C 178.804 178.804 178.572 0.232 RESID 169 (E): CA 59.319 59.319 58.631 0.688 RESID 169 (E): CB 28.912 28.912 29.795 -0.883 RESID 169 (E): H 8.131 8.131 7.486 0.645 RESID 170 (L): N 120.798 120.798 120.393 0.405 RESID 170 (L): HA 4.108 4.108 4.086 0.022 RESID 170 (L): C 179.005 179.005 178.705 0.300 RESID 170 (L): CA 58.216 58.216 57.836 0.380 RESID 170 (L): CB 41.823 41.823 41.896 -0.073 RESID 170 (L): H 7.716 7.716 7.633 0.083 RESID 171 (T): N 118.410 118.410 113.181 5.229 RESID 171 (T): HA 4.033 4.033 3.926 0.107 RESID 171 (T): C 175.722 175.722 176.930 -1.208 RESID 171 (T): CA 68.211 68.211 66.107 2.104 RESID 171 (T): CB 68.433 68.433 68.173 0.260 RESID 171 (T): H 8.787 8.787 7.849 0.938 RESID 172 (R): N 118.962 118.962 122.011 -3.049 RESID 172 (R): HA 3.889 3.889 4.015 -0.126 RESID 172 (R): C 179.615 179.615 178.878 0.737 RESID 172 (R): CA 60.412 60.412 58.974 1.438 RESID 172 (R): CB 30.117 30.117 29.161 0.956 RESID 172 (R): H 8.174 8.174 7.647 0.527 RESID 173 (R): N 120.525 120.525 119.649 0.876 RESID 173 (R): HA 4.016 4.016 4.115 -0.099 RESID 173 (R): C 175.625 175.625 178.775 -3.150 RESID 173 (R): CA 59.615 59.615 59.237 0.378 RESID 173 (R): CB 30.725 30.725 29.539 1.186 RESID 173 (R): H 8.059 8.059 7.828 0.231 RESID 174 (F): N 118.413 118.413 119.788 -1.375 RESID 174 (F): HA 4.304 4.304 4.257 0.047 RESID 174 (F): C 178.136 178.136 178.352 -0.216 RESID 174 (F): CA 63.652 63.652 61.878 1.774 RESID 174 (F): CB 40.569 40.569 38.577 1.992 RESID 174 (F): H 8.605 8.605 8.473 0.133 RESID 175 (V): N 118.869 118.869 118.864 0.005 RESID 175 (V): HA 3.390 3.390 3.585 -0.195 RESID 175 (V): C 177.122 177.122 178.038 -0.916 RESID 175 (V): CA 67.391 67.391 66.655 0.736 RESID 175 (V): CB 31.778 31.778 31.119 0.659 RESID 175 (V): H 8.801 8.801 8.825 -0.024 RESID 176 (A): N 120.263 120.263 122.553 -2.290 RESID 176 (A): HA 4.170 4.170 4.043 0.127 RESID 176 (A): C 181.667 181.667 179.768 1.899 RESID 176 (A): CA 55.159 55.159 55.389 -0.230 RESID 176 (A): CB 17.793 17.793 18.459 -0.666 RESID 176 (A): H 8.039 8.039 8.575 -0.536 RESID 177 (L): N 121.378 121.378 116.401 4.977 RESID 177 (L): HA 3.944 3.944 4.110 -0.166 RESID 177 (L): C 178.692 178.692 178.690 0.002 RESID 177 (L): CA 58.702 58.702 57.726 0.976 RESID 177 (L): CB 41.555 41.555 41.217 0.338 RESID 177 (L): H 7.651 7.651 8.267 -0.616 RESID 178 (M): N 118.605 118.605 119.633 -1.028 RESID 178 (M): HA 3.560 3.560 3.718 -0.158 RESID 178 (M): C 181.525 181.525 178.854 2.671 RESID 178 (M): CA 59.768 59.768 59.068 0.700 RESID 178 (M): CB 33.574 33.574 31.762 1.812 RESID 178 (M): H 7.956 7.956 8.041 -0.085 RESID 179 (D): N 121.234 121.234 120.318 0.916 RESID 179 (D): HA 4.373 4.373 4.363 0.010 RESID 179 (D): C 177.757 177.757 177.642 0.115 RESID 179 (D): CA 57.006 57.006 57.241 -0.235 RESID 179 (D): CB 39.984 39.984 40.144 -0.160 RESID 179 (D): H 9.035 9.035 8.152 0.883 RESID 180 (A): N 120.158 120.158 119.542 0.616 RESID 180 (A): HA 4.365 4.365 4.168 0.197 RESID 180 (A): C 177.950 177.950 178.452 -0.502 RESID 180 (A): CA 52.348 52.348 52.711 -0.363 RESID 180 (A): CB 19.179 19.179 18.758 0.421 RESID 180 (A): H 7.683 7.683 7.230 0.453 RESID 181 (G): N 107.101 107.101 106.642 0.459 RESID 181 (G): C 175.669 175.669 174.318 1.351 RESID 181 (G): CA 45.541 45.541 44.907 0.634 RESID 181 (G): H 7.927 7.927 7.911 0.016 RESID 182 (E): N 120.004 120.004 120.586 -0.582 RESID 182 (E): HA 4.701 4.701 4.788 -0.087 RESID 182 (E): CA 54.247 54.247 52.983 1.264 RESID 182 (E): CB 28.670 28.670 29.038 -0.368 RESID 182 (E): H 7.912 7.912 7.735 0.177 RESID 183 (P): HA 4.728 4.728 4.358 0.370 RESID 183 (P): C 177.189 177.189 177.336 -0.147 RESID 183 (P): CA 62.636 62.636 62.770 -0.134 RESID 183 (P): CB 33.034 33.034 32.378 0.656 RESID 184 (A): N 125.010 125.010 123.619 1.391 RESID 184 (A): HA 3.396 3.396 3.591 -0.195 RESID 184 (A): C 173.398 173.398 177.877 -4.479 RESID 184 (A): CA 54.261 54.261 53.989 0.272 RESID 184 (A): CB 19.285 19.285 17.712 1.573 RESID 184 (A): H 9.112 9.112 8.410 0.702 RESID 185 (D): N 106.988 106.988 112.464 -5.476 RESID 185 (D): HA 4.485 4.485 4.545 -0.060 RESID 185 (D): C 176.800 176.800 176.164 0.636 RESID 185 (D): CA 51.008 51.008 52.717 -1.709 RESID 185 (D): CB 39.468 39.468 39.599 -0.131 RESID 185 (D): H 7.375 7.375 8.194 -0.819 RESID 186 (S): N 113.365 113.365 115.682 -2.317 RESID 186 (S): HA 4.349 4.349 4.452 -0.103 RESID 186 (S): C 174.737 174.737 175.768 -1.031 RESID 186 (S): CA 57.828 57.828 57.676 0.152 RESID 186 (S): CB 65.878 65.878 65.049 0.829 RESID 186 (S): H 7.696 7.696 7.501 0.195 RESID 187 (E): N 121.843 121.843 124.350 -2.507 RESID 187 (E): HA 3.703 3.703 3.994 -0.291 RESID 187 (E): C 178.232 178.232 178.521 -0.289 RESID 187 (E): CA 60.728 60.728 60.443 0.285 RESID 187 (E): CB 29.327 29.327 29.427 -0.101 RESID 187 (E): H 9.078 9.078 8.990 0.088 RESID 188 (G): N 103.283 103.283 107.269 -3.986 RESID 188 (G): C 176.869 176.869 175.528 1.341 RESID 188 (G): CA 47.233 47.233 47.077 0.156 RESID 188 (G): H 8.692 8.692 8.176 0.516 RESID 189 (A): N 125.657 125.657 123.796 1.861 RESID 189 (A): HA 4.047 4.047 3.902 0.145 RESID 189 (A): C 179.581 179.581 179.328 0.253 RESID 189 (A): CA 55.451 55.451 54.675 0.776 RESID 189 (A): CB 18.294 18.294 18.587 -0.293 RESID 189 (A): H 7.713 7.713 7.902 -0.189 RESID 190 (M): N 117.427 117.427 117.910 -0.483 RESID 190 (M): HA 4.087 4.087 4.301 -0.214 RESID 190 (M): C 178.703 178.703 177.892 0.811 RESID 190 (M): CA 60.533 60.533 58.576 1.957 RESID 190 (M): CB 33.787 33.787 32.784 1.003 RESID 190 (M): H 8.583 8.583 8.596 -0.013 RESID 191 (D): N 119.773 119.773 120.125 -0.352 RESID 191 (D): HA 4.279 4.279 4.539 -0.260 RESID 191 (D): C 178.510 178.510 178.144 0.366 RESID 191 (D): CA 57.263 57.263 56.759 0.504 RESID 191 (D): CB 39.160 39.160 39.657 -0.497 RESID 191 (D): H 8.834 8.834 8.409 0.425 RESID 192 (A): N 123.732 123.732 121.993 1.739 RESID 192 (A): HA 3.910 3.910 3.896 0.014 RESID 192 (A): C 179.009 179.009 179.627 -0.618 RESID 192 (A): CA 55.401 55.401 54.837 0.564 RESID 192 (A): CB 15.776 15.776 17.324 -1.548 RESID 192 (A): H 7.540 7.540 7.487 0.053 RESID 193 (A): N 120.769 120.769 121.609 -0.840 RESID 193 (A): HA 4.354 4.354 4.357 -0.003 RESID 193 (A): C 179.458 179.458 179.290 0.168 RESID 193 (A): CA 55.620 55.620 55.298 0.322 RESID 193 (A): CB 18.502 18.502 18.529 -0.027 RESID 193 (A): H 8.440 8.440 7.791 0.649 RESID 194 (E): N 121.975 121.975 118.618 3.357 RESID 194 (E): HA 4.371 4.371 3.952 0.419 RESID 194 (E): C 178.606 178.606 178.286 0.320 RESID 194 (E): CA 58.904 58.904 59.286 -0.383 RESID 194 (E): CB 27.359 27.359 29.305 -1.946 RESID 194 (E): H 8.806 8.806 8.008 0.798 RESID 195 (D): N 121.176 121.176 120.308 0.868 RESID 195 (D): HA 4.426 4.426 4.435 -0.009 RESID 195 (D): C 179.914 179.914 178.343 1.571 RESID 195 (D): CA 57.475 57.475 57.005 0.470 RESID 195 (D): CB 39.683 39.683 41.061 -1.378 RESID 195 (D): H 8.250 8.250 8.256 -0.006 RESID 196 (H): N 124.831 124.831 120.022 4.809 RESID 196 (H): HA 4.143 4.143 4.235 -0.092 RESID 196 (H): C 177.773 177.773 177.217 0.556 RESID 196 (H): CA 61.599 61.599 59.079 2.520 RESID 196 (H): CB 31.552 31.552 30.530 1.022 RESID 196 (H): H 8.842 8.842 8.478 0.364 RESID 197 (R): N 123.018 123.018 119.642 3.376 RESID 197 (R): HA 3.004 3.004 3.056 -0.052 RESID 197 (R): C 178.621 178.621 178.410 0.211 RESID 197 (R): CA 60.179 60.179 59.472 0.707 RESID 197 (R): CB 30.426 30.426 29.845 0.581 RESID 197 (R): H 8.325 8.325 8.748 -0.423 RESID 198 (Q): N 115.046 115.046 116.398 -1.352 RESID 198 (Q): HA 3.778 3.778 3.944 -0.166 RESID 198 (Q): C 178.999 178.999 178.568 0.431 RESID 198 (Q): CA 58.442 58.442 58.421 0.021 RESID 198 (Q): CB 27.761 27.761 27.932 -0.171 RESID 198 (Q): H 8.371 8.371 7.868 0.503 RESID 199 (G): N 109.022 109.022 108.142 0.880 RESID 199 (G): C 175.396 175.396 176.001 -0.605 RESID 199 (G): CA 47.052 47.052 46.172 0.880 RESID 199 (G): H 8.185 8.185 7.288 0.897 RESID 200 (I): N 123.296 123.296 122.380 0.916 RESID 200 (I): HA 3.451 3.451 4.358 -0.907 RESID 200 (I): C 178.377 178.377 176.409 1.968 RESID 200 (I): CA 65.617 65.617 61.767 3.850 RESID 200 (I): CB 36.693 36.693 37.345 -0.652 RESID 200 (I): H 7.436 7.436 8.265 -0.829 RESID 201 (A): N 121.295 121.295 122.229 -0.934 RESID 201 (A): HA 4.565 4.565 3.718 0.847 RESID 201 (A): C 179.525 179.525 178.641 0.884 RESID 201 (A): CA 53.110 53.110 54.814 -1.704 RESID 201 (A): CB 18.074 18.074 18.300 -0.226 RESID 201 (A): H 7.746 7.746 8.221 -0.475 RESID 202 (R): N 115.771 115.771 117.342 -1.571 RESID 202 (R): HA 3.889 3.889 3.962 -0.073 RESID 202 (R): C 178.002 178.002 177.989 0.013 RESID 202 (R): CA 58.396 58.396 58.528 -0.132 RESID 202 (R): CB 31.285 31.285 29.981 1.304 RESID 202 (R): H 7.992 7.992 7.445 0.547 RESID 203 (N): N 112.255 112.255 116.059 -3.804 RESID 203 (N): HA 4.492 4.492 4.483 0.009 RESID 203 (N): C 179.670 179.670 175.169 4.501 RESID 203 (N): CA 53.932 53.932 54.691 -0.759 RESID 203 (N): CB 40.583 40.583 38.540 2.043 RESID 203 (N): H 7.780 7.780 7.706 0.074 RESID 204 (H): N 118.323 118.323 111.762 6.561 RESID 204 (H): HA 4.615 4.615 4.778 -0.163 RESID 204 (H): C 172.094 172.094 174.059 -1.965 RESID 204 (H): CA 59.189 59.189 56.471 2.718 RESID 204 (H): CB 32.953 32.953 31.891 1.062 RESID 204 (H): H 8.599 8.599 7.218 1.381 RESID 205 (Y): N 111.784 111.784 116.564 -4.780 RESID 205 (Y): HA 4.324 4.324 4.660 -0.336 RESID 205 (Y): C 173.274 173.274 173.393 -0.119 RESID 205 (Y): CA 56.395 56.395 59.783 -3.388 RESID 205 (Y): CB 39.387 39.387 39.388 -0.001 RESID 205 (Y): H 7.208 7.208 7.935 -0.727 RESID 206 (D): N 116.772 116.772 119.616 -2.844 RESID 206 (D): HA 4.045 4.045 4.604 -0.559 RESID 206 (D): C 175.574 175.574 173.940 1.634 RESID 206 (D): CA 56.411 56.411 54.103 2.308 RESID 206 (D): CB 40.246 40.246 42.144 -1.898 RESID 206 (D): H 8.291 8.291 6.541 1.750 RESID 207 (C): N 126.400 126.400 123.302 3.098 RESID 207 (C): HA 4.706 4.706 4.495 0.211 RESID 207 (C): C 172.727 172.727 175.695 -2.968 RESID 207 (C): CA 57.875 57.875 58.076 -0.201 RESID 207 (C): CB 26.980 26.980 27.115 -0.135 RESID 207 (C): H 7.526 7.526 8.664 -1.138 RESID 208 (G): N 113.539 113.539 111.941 1.598 RESID 208 (G): C 173.758 173.758 174.840 -1.082 RESID 208 (G): CA 44.568 44.568 44.960 -0.392 RESID 208 (G): H 8.431 8.431 8.183 0.248 RESID 209 (Y): N 116.781 116.781 119.401 -2.620 RESID 209 (Y): HA 4.023 4.023 4.283 -0.260 RESID 209 (Y): C 178.056 178.056 178.305 -0.249 RESID 209 (Y): CA 65.058 65.058 61.096 3.962 RESID 209 (Y): CB 38.130 38.130 38.107 0.023 RESID 209 (Y): H 8.405 8.405 8.924 -0.519 RESID 210 (E): N 120.275 120.275 119.174 1.101 RESID 210 (E): HA 4.097 4.097 4.051 0.046 RESID 210 (E): C 179.035 179.035 179.377 -0.342 RESID 210 (E): CA 60.149 60.149 59.351 0.798 RESID 210 (E): CB 28.289 28.289 28.784 -0.495 RESID 210 (E): H 8.942 8.942 8.942 0.000 RESID 211 (M): N 120.785 120.785 119.414 1.371 RESID 211 (M): HA 4.277 4.277 4.258 0.019 RESID 211 (M): C 177.394 177.394 177.788 -0.394 RESID 211 (M): CA 57.341 57.341 57.449 -0.108 RESID 211 (M): CB 31.808 31.808 31.584 0.224 RESID 211 (M): H 7.990 7.990 8.113 -0.123 RESID 212 (H): N 120.037 120.037 118.702 1.335 RESID 212 (H): HA 4.051 4.051 3.987 0.064 RESID 212 (H): C 177.878 177.878 177.397 0.481 RESID 212 (H): CA 59.447 59.447 59.265 0.182 RESID 212 (H): CB 33.661 33.661 30.260 3.401 RESID 212 (H): H 8.664 8.664 8.691 -0.027 RESID 213 (T): N 107.355 107.355 112.341 -4.986 RESID 213 (T): HA 3.758 3.758 3.989 -0.231 RESID 213 (T): C 175.832 175.832 175.796 0.036 RESID 213 (T): CA 65.631 65.631 66.098 -0.467 RESID 213 (T): CB 68.547 68.547 68.827 -0.280 RESID 213 (T): H 8.342 8.342 7.678 0.664 RESID 214 (C): N 122.636 122.636 121.556 1.080 RESID 214 (C): HA 4.028 4.028 4.136 -0.107 RESID 214 (C): C 177.653 177.653 177.319 0.334 RESID 214 (C): CA 60.545 60.545 62.583 -2.038 RESID 214 (C): CB 36.093 36.093 26.326 9.767 RESID 214 (C): H 7.295 7.295 7.499 -0.204 RESID 215 (L): N 122.021 122.021 119.576 2.445 RESID 215 (L): HA 3.478 3.478 4.114 -0.636 RESID 215 (L): C 176.567 176.567 178.782 -2.215 RESID 215 (L): CA 57.666 57.666 57.691 -0.025 RESID 215 (L): CB 41.068 41.068 40.276 0.792 RESID 215 (L): H 8.163 8.163 7.997 0.166 RESID 216 (G): N 101.954 101.954 105.383 -3.429 RESID 216 (G): C 174.545 174.545 176.023 -1.478 RESID 216 (G): CA 47.531 47.531 47.243 0.288 RESID 216 (G): H 8.061 8.061 7.936 0.125 RESID 217 (E): N 115.494 115.494 119.393 -3.899 RESID 217 (E): HA 4.022 4.022 4.411 -0.389 RESID 217 (E): C 180.055 180.055 178.357 1.698 RESID 217 (E): CA 58.558 58.558 57.351 1.207 RESID 217 (E): CB 28.982 28.982 29.598 -0.616 RESID 217 (E): H 7.665 7.665 7.667 -0.002 RESID 218 (M): N 123.559 123.559 118.999 4.560 RESID 218 (M): HA 4.108 4.108 4.324 -0.216 RESID 218 (M): C 179.022 179.022 177.641 1.381 RESID 218 (M): CA 58.294 58.294 56.817 1.477 RESID 218 (M): CB 31.858 31.858 31.131 0.727 RESID 218 (M): H 7.695 7.695 8.134 -0.439 RESID 219 (Y): N 115.943 115.943 119.951 -4.008 RESID 219 (Y): HA 4.210 4.210 4.274 -0.064 RESID 219 (Y): C 176.345 176.345 177.494 -1.149 RESID 219 (Y): CA 56.844 56.844 61.254 -4.410 RESID 219 (Y): CB 36.205 36.205 38.578 -2.373 RESID 219 (Y): H 7.647 7.647 7.860 -0.213 RESID 220 (V): N 109.492 109.492 117.606 -8.114 RESID 220 (V): HA 3.992 3.992 3.897 0.095 RESID 220 (V): C 176.069 176.069 178.457 -2.388 RESID 220 (V): CA 62.230 62.230 64.121 -1.891 RESID 220 (V): CB 32.986 32.986 31.898 1.088 RESID 220 (V): H 6.867 6.867 7.660 -0.793 RESID 221 (S): N 115.769 115.769 117.116 -1.347 RESID 221 (S): HA 4.342 4.342 4.151 0.191 RESID 221 (S): C 174.451 174.451 174.760 -0.309 RESID 221 (S): CA 60.195 60.195 61.516 -1.321 RESID 221 (S): CB 63.468 63.468 63.488 -0.020 RESID 221 (S): H 8.324 8.324 8.055 0.269 RESID 222 (D): N 122.593 122.593 121.802 0.791 RESID 222 (D): HA 4.947 4.947 4.832 0.115 RESID 222 (D): C 176.099 176.099 176.399 -0.300 RESID 222 (D): CA 52.671 52.671 53.385 -0.714 RESID 222 (D): CB 41.530 41.530 40.538 0.992 RESID 222 (D): H 8.445 8.445 7.591 0.854 RESID 223 (E): N 124.517 124.517 125.366 -0.849 RESID 223 (E): HA 4.356 4.356 3.975 0.381 RESID 223 (E): C 177.551 177.551 177.563 -0.012 RESID 223 (E): CA 58.612 58.612 58.914 -0.302 RESID 223 (E): CB 29.295 29.295 29.283 0.012 RESID 223 (E): H 8.871 8.871 8.645 0.226 RESID 224 (R): N 117.891 117.891 119.031 -1.140 RESID 224 (R): HA 4.082 4.082 4.170 -0.088 RESID 224 (R): C 181.141 181.141 178.668 2.473 RESID 224 (R): CA 58.545 58.545 58.283 0.262 RESID 224 (R): CB 30.732 30.732 29.342 1.390 RESID 224 (R): H 8.447 8.447 8.634 -0.187 RESID 225 (F): N 117.513 117.513 119.276 -1.763 RESID 225 (F): HA 4.057 4.057 4.339 -0.282 RESID 225 (F): C 178.185 178.185 177.724 0.461 RESID 225 (F): CA 61.886 61.886 61.283 0.603 RESID 225 (F): CB 39.646 39.646 38.166 1.480 RESID 225 (F): H 7.735 7.735 8.612 -0.877 RESID 226 (T): N 116.397 116.397 115.991 0.406 RESID 226 (T): HA 3.690 3.690 3.952 -0.262 RESID 226 (T): C 176.108 176.108 177.070 -0.962 RESID 226 (T): CA 67.219 67.219 66.804 0.415 RESID 226 (T): CB 68.688 68.688 68.227 0.461 RESID 226 (T): H 8.417 8.417 7.981 0.436 RESID 227 (R): N 116.543 116.543 120.177 -3.634 RESID 227 (R): HA 3.964 3.964 4.045 -0.081 RESID 227 (R): C 178.922 178.922 178.724 0.198 RESID 227 (R): CA 59.353 59.353 59.504 -0.151 RESID 227 (R): CB 30.354 30.354 29.835 0.518 RESID 227 (R): H 8.282 8.282 8.183 0.099 RESID 228 (N): N 116.790 116.790 117.389 -0.599 RESID 228 (N): HA 4.576 4.576 4.529 0.047 RESID 228 (N): C 177.740 177.740 176.783 0.957 RESID 228 (N): CA 55.458 55.458 55.489 -0.031 RESID 228 (N): CB 38.157 38.157 38.725 -0.568 RESID 228 (N): H 7.091 7.091 7.571 -0.480 RESID 229 (I): N 122.473 122.473 121.197 1.276 RESID 229 (I): HA 3.814 3.814 3.813 0.001 RESID 229 (I): C 178.549 178.549 177.749 0.800 RESID 229 (I): CA 65.132 65.132 64.685 0.447 RESID 229 (I): CB 39.627 39.627 38.466 1.161 RESID 229 (I): H 8.470 8.470 8.303 0.167 RESID 230 (D): N 118.965 118.965 120.802 -1.837 RESID 230 (D): HA 4.660 4.660 4.500 0.160 RESID 230 (D): C 177.426 177.426 177.983 -0.557 RESID 230 (D): CA 55.758 55.758 55.900 -0.142 RESID 230 (D): CB 39.019 39.019 40.508 -1.489 RESID 230 (D): H 9.061 9.061 8.877 0.184 RESID 231 (A): N 123.431 123.431 121.816 1.615 RESID 231 (A): HA 4.045 4.045 3.994 0.051 RESID 231 (A): C 179.506 179.506 178.312 1.194 RESID 231 (A): CA 54.896 54.896 54.514 0.382 RESID 231 (A): CB 18.258 18.258 18.209 0.049 RESID 231 (A): H 7.099 7.099 7.505 -0.406 RESID 232 (A): N 115.904 115.904 118.820 -2.916 RESID 232 (A): HA 4.188 4.188 4.279 -0.091 RESID 232 (A): C 178.168 178.168 176.934 1.234 RESID 232 (A): CA 53.726 53.726 52.873 0.853 RESID 232 (A): CB 19.726 19.726 19.940 -0.214 RESID 232 (A): H 7.467 7.467 7.630 -0.163 RESID 233 (K): N 116.443 116.443 114.170 2.273 RESID 233 (K): HA 4.457 4.457 4.626 -0.169 RESID 233 (K): CA 54.429 54.429 54.216 0.213 RESID 233 (K): CB 34.938 34.938 32.538 2.400 RESID 233 (K): H 6.702 6.702 7.907 -1.205 RESID 234 (P): HA 4.283 4.283 4.749 -0.466 RESID 234 (P): C 177.388 177.388 177.919 -0.531 RESID 234 (P): CA 64.155 64.155 62.910 1.245 RESID 234 (P): CB 31.775 31.775 31.483 0.292 RESID 235 (G): N 112.598 112.598 111.849 0.749 RESID 235 (G): C 174.838 174.838 175.905 -1.067 RESID 235 (G): CA 45.122 45.122 45.460 -0.338 RESID 235 (G): H 8.726 8.726 8.804 -0.078 RESID 236 (L): N 126.543 126.543 121.213 5.330 RESID 236 (L): HA 4.264 4.264 4.330 -0.066 RESID 236 (L): C 177.274 177.274 178.427 -1.153 RESID 236 (L): CA 58.013 58.013 57.770 0.243 RESID 236 (L): CB 41.669 41.669 41.078 0.591 RESID 236 (L): H 7.921 7.921 7.230 0.691 RESID 237 (A): N 125.981 125.981 121.363 4.618 RESID 237 (A): HA 3.773 3.773 4.075 -0.302 RESID 237 (A): C 179.070 179.070 179.423 -0.353 RESID 237 (A): CA 56.547 56.547 55.293 1.254 RESID 237 (A): CB 18.088 18.088 17.764 0.324 RESID 237 (A): H 10.961 10.961 8.485 2.476 RESID 238 (A): N 118.198 118.198 121.350 -3.152 RESID 238 (A): HA 3.790 3.790 4.106 -0.316 RESID 238 (A): C 178.912 178.912 179.281 -0.369 RESID 238 (A): CA 54.698 54.698 54.820 -0.122 RESID 238 (A): CB 17.646 17.646 18.322 -0.676 RESID 238 (A): H 8.188 8.188 8.450 -0.262 RESID 239 (Y): N 121.129 121.129 120.545 0.584 RESID 239 (Y): HA 4.073 4.073 4.588 -0.515 RESID 239 (Y): C 177.760 177.760 177.834 -0.074 RESID 239 (Y): CA 62.241 62.241 61.654 0.587 RESID 239 (Y): CB 39.925 39.925 38.543 1.382 RESID 239 (Y): H 7.938 7.938 8.262 -0.324 RESID 240 (M): N 116.413 116.413 118.653 -2.240 RESID 240 (M): HA 3.288 3.288 4.171 -0.883 RESID 240 (M): C 177.911 177.911 178.249 -0.338 RESID 240 (M): CA 60.402 60.402 60.011 0.391 RESID 240 (M): CB 33.193 33.193 32.801 0.392 RESID 240 (M): H 9.197 9.197 8.533 0.664 RESID 241 (R): N 118.336 118.336 120.319 -1.983 RESID 241 (R): HA 3.386 3.386 3.838 -0.452 RESID 241 (R): C 178.167 178.167 177.986 0.181 RESID 241 (R): CA 60.834 60.834 59.877 0.957 RESID 241 (R): CB 28.264 28.264 29.908 -1.644 RESID 241 (R): H 8.562 8.562 8.314 0.248 RESID 242 (D): N 119.202 119.202 118.455 0.747 RESID 242 (D): HA 4.166 4.166 4.331 -0.165 RESID 242 (D): C 178.740 178.740 178.156 0.584 RESID 242 (D): CA 57.579 57.579 57.033 0.546 RESID 242 (D): CB 39.929 39.929 39.602 0.327 RESID 242 (D): H 8.011 8.011 7.970 0.041 RESID 243 (A): N 127.170 127.170 122.494 4.676 RESID 243 (A): HA 4.418 4.418 4.195 0.223 RESID 243 (A): C 179.897 179.897 179.896 0.001 RESID 243 (A): CA 55.028 55.028 54.604 0.424 RESID 243 (A): CB 19.197 19.197 18.514 0.683 RESID 243 (A): H 8.633 8.633 7.548 1.085 RESID 244 (I): N 120.743 120.743 118.986 1.757 RESID 244 (I): HA 3.568 3.568 3.671 -0.103 RESID 244 (I): C 179.650 179.650 177.678 1.972 RESID 244 (I): CA 65.853 65.853 64.989 0.864 RESID 244 (I): CB 37.636 37.636 37.743 -0.107 RESID 244 (I): H 8.948 8.948 8.134 0.814 RESID 245 (L): N 121.766 121.766 122.405 -0.639 RESID 245 (L): HA 4.010 4.010 3.892 0.118 RESID 245 (L): C 179.141 179.141 178.604 0.537 RESID 245 (L): CA 58.606 58.606 57.732 0.874 RESID 245 (L): CB 41.110 41.110 40.962 0.147 RESID 245 (L): H 8.359 8.359 8.305 0.054 RESID 246 (A): N 121.188 121.188 120.299 0.889 RESID 246 (A): HA 4.091 4.091 3.880 0.211 RESID 246 (A): C 180.846 180.846 179.420 1.426 RESID 246 (A): CA 55.339 55.339 55.246 0.093 RESID 246 (A): CB 17.063 17.063 18.115 -1.052 RESID 246 (A): H 8.105 8.105 8.552 -0.447 RESID 247 (N): N 117.308 117.308 117.782 -0.474 RESID 247 (N): HA 4.592 4.592 4.494 0.098 RESID 247 (N): C 177.222 177.222 177.261 -0.039 RESID 247 (N): CA 56.445 56.445 56.054 0.391 RESID 247 (N): CB 40.427 40.427 38.493 1.934 RESID 247 (N): H 8.973 8.973 7.888 1.085 RESID 248 (A): N 124.315 124.315 120.474 3.841 RESID 248 (A): HA 3.865 3.865 4.235 -0.370 RESID 248 (A): C 180.895 180.895 179.520 1.375 RESID 248 (A): CA 55.902 55.902 54.771 1.131 RESID 248 (A): CB 18.237 18.237 18.525 -0.288 RESID 248 (A): H 8.393 8.393 8.395 -0.002 RESID 249 (V): N 120.298 120.298 119.143 1.155 RESID 249 (V): HA 3.583 3.583 3.718 -0.135 RESID 249 (V): C 179.533 179.533 177.786 1.747 RESID 249 (V): CA 66.708 66.708 65.748 0.960 RESID 249 (V): CB 31.434 31.434 31.868 -0.434 RESID 249 (V): H 8.168 8.168 7.642 0.526 RESID 250 (R): N 116.524 116.524 117.434 -0.910 RESID 250 (R): HA 4.278 4.278 4.040 0.238 RESID 250 (R): C 176.257 176.257 177.731 -1.474 RESID 250 (R): CA 58.005 58.005 58.463 -0.458 RESID 250 (R): CB 28.896 28.896 29.918 -1.022 RESID 250 (R): H 7.570 7.570 7.611 -0.041 RESID 251 (H): N 115.958 115.958 116.932 -0.974 RESID 251 (H): HA 4.495 4.495 4.585 -0.090 RESID 251 (H): C 173.281 173.281 175.597 -2.316 RESID 251 (H): CA 56.690 56.690 57.171 -0.481 RESID 251 (H): CB 28.790 28.790 29.951 -1.161 RESID 251 (H): H 7.196 7.196 7.592 -0.396 RESID 252 (T): N 118.184 118.184 119.495 -1.311 RESID 252 (T): HA 4.519 4.519 4.182 0.337 RESID 252 (T): CA 60.772 60.772 63.112 -2.340 RESID 252 (T): CB 70.092 70.092 68.287 1.805 RESID 252 (T): H 7.467 7.467 7.829 -0.362 N HA C CA CB H RESID 113 (N): 7.974 0.411 0.230 -0.587 -0.500 0.188 RESID 114 (L): 2.884 0.200 0.607 0.646 1.533 -0.096 RESID 115 (T): 3.721 -0.081 ----- 2.371 -1.813 1.233 RESID 116 (P): ----- -0.025 0.720 0.626 -0.069 ----- RESID 117 (E): 0.615 -0.193 0.189 1.171 0.227 -0.202 RESID 118 (E): 0.631 -0.155 -0.249 0.237 2.719 -0.415 RESID 119 (K): -1.582 -0.442 -1.015 1.234 0.421 0.321 RESID 120 (F): -4.625 -0.276 1.733 0.646 -0.549 0.037 RESID 121 (E): 0.863 -0.019 -0.642 0.651 0.086 0.120 RESID 122 (V): -2.836 -0.118 0.115 -0.421 0.907 -0.058 RESID 123 (F): -1.072 0.017 1.292 -0.332 0.740 0.396 RESID 124 (G): 4.459 ----- -0.311 1.695 ----- 0.295 RESID 125 (D): -0.136 -0.345 1.063 0.112 1.518 -0.052 RESID 126 (F): -0.283 -0.368 -0.271 0.828 -1.310 -0.419 RESID 127 (D): -4.689 -0.070 ----- -2.569 -0.091 -0.867 RESID 128 (P): ----- 1.323 -0.290 0.997 2.756 ----- RESID 129 (D): -1.146 0.201 1.323 -0.063 0.466 -0.905 RESID 130 (Q): 2.608 -0.210 ----- 0.799 -1.314 -0.173 RESID 131 (Y): 4.694 0.108 -0.203 1.655 2.630 0.021 RESID 132 (E): -2.594 0.046 -0.148 0.299 0.822 -0.758 RESID 133 (E): -1.799 -0.050 -0.435 0.365 -0.257 -0.138 RESID 134 (E): 3.446 -0.088 -0.846 0.213 0.028 -0.555 RESID 135 (V): -1.303 0.526 0.659 -0.562 0.011 0.801 RESID 136 (R): 0.670 1.015 ----- 1.023 1.170 -0.052 RESID 137 (E): 0.138 -0.259 0.437 0.812 0.317 0.986 RESID 138 (R): -3.321 -0.513 ----- -0.016 -0.471 0.250 RESID 139 (W): 3.799 -0.835 -0.307 1.288 2.459 0.797 RESID 140 (G): 1.197 ----- -0.818 0.385 ----- 0.004 RESID 141 (N): 0.093 0.173 1.577 -0.758 -1.406 -0.200 RESID 142 (T): -3.801 0.308 0.117 -0.625 3.579 -0.018 RESID 143 (D): -2.781 0.185 0.888 0.765 0.270 0.222 RESID 144 (A): -1.685 0.188 0.037 0.804 0.834 0.072 RESID 145 (Y): -2.020 0.156 -0.125 1.196 1.789 -0.289 RESID 146 (R): 1.519 0.030 1.412 1.163 0.584 -0.049 RESID 147 (Q): -0.758 0.173 0.341 0.481 0.784 1.333 RESID 148 (S): 0.353 0.412 1.673 0.349 0.324 0.621 RESID 149 (K): 1.986 -0.105 ----- -0.229 -0.559 1.013 RESID 150 (E): -2.527 -0.076 0.739 -0.009 0.195 -0.520 RESID 151 (K): 3.024 -0.463 -0.095 1.281 0.033 0.761 RESID 152 (T): -5.895 -1.654 1.081 0.663 1.760 -0.174 RESID 153 (A): -1.362 -0.012 0.464 0.668 0.564 -0.802 RESID 154 (S): -2.582 0.033 0.760 0.154 -1.161 -0.459 RESID 155 (Y): -1.238 1.002 1.287 -5.165 -1.673 -0.490 RESID 156 (T): 1.953 0.068 0.581 1.155 0.300 2.052 RESID 157 (K): 0.908 -0.255 -1.214 1.775 0.227 0.401 RESID 158 (E): -4.935 -0.019 1.301 0.545 -0.218 0.539 RESID 159 (D): -0.774 -0.049 -1.249 0.777 0.786 -0.227 RESID 160 (W): -2.793 -0.179 -0.034 1.529 -0.045 0.203 RESID 161 (Q): -1.271 -0.167 -1.203 0.127 0.718 0.275 RESID 162 (R): 0.730 -0.230 -0.056 1.641 -0.912 -0.709 RESID 163 (I): 0.978 -0.800 0.208 2.051 1.594 0.372 RESID 164 (Q): 2.469 -0.029 0.588 -0.821 0.429 0.641 RESID 165 (D): 2.867 -0.253 1.403 0.960 -0.196 1.006 RESID 166 (E): 0.849 -0.143 1.317 0.455 -0.117 0.771 RESID 167 (A): 0.664 0.212 1.742 -0.039 -0.386 0.698 RESID 168 (D): 1.451 0.121 0.509 0.548 0.655 0.298 RESID 169 (E): 0.962 0.040 0.232 0.688 -0.883 0.645 RESID 170 (L): 0.405 0.022 0.300 0.380 -0.073 0.083 RESID 171 (T): 5.229 0.107 -1.208 2.104 0.260 0.938 RESID 172 (R): -3.049 -0.126 0.737 1.438 0.956 0.527 RESID 173 (R): 0.876 -0.099 -3.150 0.378 1.186 0.231 RESID 174 (F): -1.375 0.047 -0.216 1.774 1.992 0.133 RESID 175 (V): 0.005 -0.195 -0.916 0.736 0.659 -0.024 RESID 176 (A): -2.290 0.127 1.899 -0.230 -0.666 -0.536 RESID 177 (L): 4.977 -0.166 0.002 0.976 0.338 -0.616 RESID 178 (M): -1.028 -0.158 2.671 0.700 1.812 -0.085 RESID 179 (D): 0.916 0.010 0.115 -0.235 -0.160 0.883 RESID 180 (A): 0.616 0.197 -0.502 -0.363 0.421 0.453 RESID 181 (G): 0.459 ----- 1.351 0.634 ----- 0.016 RESID 182 (E): -0.582 -0.087 ----- 1.264 -0.368 0.177 RESID 183 (P): ----- 0.370 -0.147 -0.134 0.656 ----- RESID 184 (A): 1.391 -0.195 -4.479 0.272 1.573 0.702 RESID 185 (D): -5.476 -0.060 0.636 -1.709 -0.131 -0.819 RESID 186 (S): -2.317 -0.103 -1.031 0.152 0.829 0.195 RESID 187 (E): -2.507 -0.291 -0.289 0.285 -0.101 0.088 RESID 188 (G): -3.986 ----- 1.341 0.156 ----- 0.516 RESID 189 (A): 1.861 0.145 0.253 0.776 -0.293 -0.189 RESID 190 (M): -0.483 -0.214 0.811 1.957 1.003 -0.013 RESID 191 (D): -0.352 -0.260 0.366 0.504 -0.497 0.425 RESID 192 (A): 1.739 0.014 -0.618 0.564 -1.548 0.053 RESID 193 (A): -0.840 -0.003 0.168 0.322 -0.027 0.649 RESID 194 (E): 3.357 0.419 0.320 -0.383 -1.946 0.798 RESID 195 (D): 0.868 -0.009 1.571 0.470 -1.378 -0.006 RESID 196 (H): 4.809 -0.092 0.556 2.520 1.022 0.364 RESID 197 (R): 3.376 -0.052 0.211 0.707 0.581 -0.423 RESID 198 (Q): -1.352 -0.166 0.431 0.021 -0.171 0.503 RESID 199 (G): 0.880 ----- -0.605 0.880 ----- 0.897 RESID 200 (I): 0.916 -0.907 1.968 3.850 -0.652 -0.829 RESID 201 (A): -0.934 0.847 0.884 -1.704 -0.226 -0.475 RESID 202 (R): -1.571 -0.073 0.013 -0.132 1.304 0.547 RESID 203 (N): -3.804 0.009 4.501 -0.759 2.043 0.074 RESID 204 (H): 6.561 -0.163 -1.965 2.718 1.062 1.381 RESID 205 (Y): -4.780 -0.336 -0.119 -3.388 -0.001 -0.727 RESID 206 (D): -2.844 -0.559 1.634 2.308 -1.898 1.750 RESID 207 (C): 3.098 0.211 -2.968 -0.201 -0.135 -1.138 RESID 208 (G): 1.598 ----- -1.082 -0.392 ----- 0.248 RESID 209 (Y): -2.620 -0.260 -0.249 3.962 0.023 -0.519 RESID 210 (E): 1.101 0.046 -0.342 0.798 -0.495 0.000 RESID 211 (M): 1.371 0.019 -0.394 -0.108 0.224 -0.123 RESID 212 (H): 1.335 0.064 0.481 0.182 3.401 -0.027 RESID 213 (T): -4.986 -0.231 0.036 -0.467 -0.280 0.664 RESID 214 (C): 1.080 -0.107 0.334 -2.038 9.767 -0.204 RESID 215 (L): 2.445 -0.636 -2.215 -0.025 0.792 0.166 RESID 216 (G): -3.429 ----- -1.478 0.288 ----- 0.125 RESID 217 (E): -3.899 -0.389 1.698 1.207 -0.616 -0.002 RESID 218 (M): 4.560 -0.216 1.381 1.477 0.727 -0.439 RESID 219 (Y): -4.008 -0.064 -1.149 -4.410 -2.373 -0.213 RESID 220 (V): -8.114 0.095 -2.388 -1.891 1.088 -0.793 RESID 221 (S): -1.347 0.191 -0.309 -1.321 -0.020 0.269 RESID 222 (D): 0.791 0.115 -0.300 -0.714 0.992 0.854 RESID 223 (E): -0.849 0.381 -0.012 -0.302 0.012 0.226 RESID 224 (R): -1.140 -0.088 2.473 0.262 1.390 -0.187 RESID 225 (F): -1.763 -0.282 0.461 0.603 1.480 -0.877 RESID 226 (T): 0.406 -0.262 -0.962 0.415 0.461 0.436 RESID 227 (R): -3.634 -0.081 0.198 -0.151 0.518 0.099 RESID 228 (N): -0.599 0.047 0.957 -0.031 -0.568 -0.480 RESID 229 (I): 1.276 0.001 0.800 0.447 1.161 0.167 RESID 230 (D): -1.837 0.160 -0.557 -0.142 -1.489 0.184 RESID 231 (A): 1.615 0.051 1.194 0.382 0.049 -0.406 RESID 232 (A): -2.916 -0.091 1.234 0.853 -0.214 -0.163 RESID 233 (K): 2.273 -0.169 ----- 0.213 2.400 -1.205 RESID 234 (P): ----- -0.466 -0.531 1.245 0.292 ----- RESID 235 (G): 0.749 ----- -1.067 -0.338 ----- -0.078 RESID 236 (L): 5.330 -0.066 -1.153 0.243 0.591 0.691 RESID 237 (A): 4.618 -0.302 -0.353 1.254 0.324 2.476 RESID 238 (A): -3.152 -0.316 -0.369 -0.122 -0.676 -0.262 RESID 239 (Y): 0.584 -0.515 -0.074 0.587 1.382 -0.324 RESID 240 (M): -2.240 -0.883 -0.338 0.391 0.392 0.664 RESID 241 (R): -1.983 -0.452 0.181 0.957 -1.644 0.248 RESID 242 (D): 0.747 -0.165 0.584 0.546 0.327 0.041 RESID 243 (A): 4.676 0.223 0.001 0.424 0.683 1.085 RESID 244 (I): 1.757 -0.103 1.972 0.864 -0.107 0.814 RESID 245 (L): -0.639 0.118 0.537 0.874 0.147 0.054 RESID 246 (A): 0.889 0.211 1.426 0.093 -1.052 -0.447 RESID 247 (N): -0.474 0.098 -0.039 0.391 1.934 1.085 RESID 248 (A): 3.841 -0.370 1.375 1.131 -0.288 -0.002 RESID 249 (V): 1.155 -0.135 1.747 0.960 -0.434 0.526 RESID 250 (R): -0.910 0.238 -1.474 -0.458 -1.022 -0.041 RESID 251 (H): -0.974 -0.090 -2.316 -0.481 -1.161 -0.396 RESID 252 (T): -1.311 0.337 ----- -2.340 1.805 -0.362 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 137 Average Difference: 0.071 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 149 Average Difference: 0.042 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 132 Average Difference: -0.159 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 141 Average Difference: -0.348 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 133 Average Difference: -0.365 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 137 Average Difference: -0.147 +/- 0.616 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 122.462 -1.080 RESID 112 (I): HA 4.297 4.297 4.507 -0.210 RESID 112 (I): C 176.222 176.222 176.337 -0.115 RESID 112 (I): CA 62.092 62.092 62.209 -0.117 RESID 112 (I): CB 38.688 38.688 38.176 0.512 RESID 112 (I): H 9.698 9.698 8.458 1.240 RESID 113 (N): N 124.163 124.163 117.673 6.490 RESID 113 (N): HA 4.811 4.811 4.495 0.316 RESID 113 (N): C 174.382 174.382 173.992 0.390 RESID 113 (N): CA 53.159 53.159 53.990 -0.832 RESID 113 (N): CB 37.067 37.067 36.710 0.357 RESID 113 (N): H 8.908 8.908 8.606 0.302 RESID 114 (L): N 120.054 120.054 118.604 1.450 RESID 114 (L): HA 4.970 4.970 4.727 0.243 RESID 114 (L): C 177.083 177.083 176.416 0.667 RESID 114 (L): CA 53.357 53.357 53.024 0.333 RESID 114 (L): CB 46.644 46.644 45.074 1.570 RESID 114 (L): H 7.755 7.755 7.555 0.200 RESID 115 (T): N 114.182 114.182 110.179 4.003 RESID 115 (T): HA 4.646 4.646 4.713 -0.067 RESID 115 (T): CA 60.734 60.734 58.358 2.377 RESID 115 (T): CB 67.912 67.912 69.781 -1.869 RESID 115 (T): H 9.290 9.290 8.389 0.901 RESID 116 (P): HA 4.127 4.127 4.183 -0.056 RESID 116 (P): C 179.374 179.374 179.073 0.301 RESID 116 (P): CA 66.457 66.457 65.964 0.493 RESID 116 (P): CB 31.684 31.684 31.784 -0.100 RESID 117 (E): N 117.008 117.008 117.548 -0.540 RESID 117 (E): HA 4.114 4.114 4.225 -0.111 RESID 117 (E): C 179.571 179.571 179.377 0.194 RESID 117 (E): CA 60.454 60.454 59.775 0.679 RESID 117 (E): CB 28.894 28.894 28.825 0.069 RESID 117 (E): H 8.758 8.758 8.984 -0.226 RESID 118 (E): N 120.832 120.832 120.304 0.528 RESID 118 (E): HA 4.057 4.057 4.095 -0.038 RESID 118 (E): C 178.541 178.541 179.157 -0.616 RESID 118 (E): CA 58.898 58.898 59.316 -0.417 RESID 118 (E): CB 31.761 31.761 29.607 2.154 RESID 118 (E): H 7.787 7.787 7.686 0.101 RESID 119 (K): N 117.729 117.729 119.579 -1.850 RESID 119 (K): HA 3.849 3.849 4.281 -0.432 RESID 119 (K): C 178.013 178.013 179.135 -1.122 RESID 119 (K): CA 60.624 60.624 59.517 1.107 RESID 119 (K): CB 32.538 32.538 32.032 0.506 RESID 119 (K): H 8.802 8.802 8.363 0.439 RESID 120 (F): N 117.996 117.996 120.675 -2.679 RESID 120 (F): HA 4.629 4.629 4.346 0.283 RESID 120 (F): C 178.739 178.739 176.598 2.141 RESID 120 (F): CA 60.474 60.474 60.758 -0.284 RESID 120 (F): CB 38.940 38.940 39.338 -0.398 RESID 120 (F): H 7.942 7.942 7.969 -0.027 RESID 121 (E): N 119.499 119.499 118.030 1.469 RESID 121 (E): HA 3.782 3.782 3.757 0.025 RESID 121 (E): C 177.281 177.281 177.796 -0.515 RESID 121 (E): CA 59.438 59.438 58.568 0.870 RESID 121 (E): CB 29.843 29.843 29.410 0.433 RESID 121 (E): H 7.899 7.899 8.140 -0.241 RESID 122 (V): N 115.132 115.132 118.262 -3.130 RESID 122 (V): HA 3.708 3.708 3.980 -0.272 RESID 122 (V): C 177.123 177.123 176.812 0.311 RESID 122 (V): CA 65.126 65.126 64.498 0.628 RESID 122 (V): CB 33.312 33.312 32.646 0.666 RESID 122 (V): H 7.658 7.658 7.954 -0.296 RESID 123 (F): N 114.752 114.752 116.023 -1.271 RESID 123 (F): HA 4.553 4.553 4.808 -0.255 RESID 123 (F): C 177.798 177.798 176.410 1.388 RESID 123 (F): CA 58.306 58.306 57.335 0.971 RESID 123 (F): CB 41.041 41.041 39.815 1.226 RESID 123 (F): H 8.702 8.702 8.399 0.303 RESID 124 (G): N 112.030 112.030 109.840 2.190 RESID 124 (G): C 174.102 174.102 174.427 -0.325 RESID 124 (G): CA 46.362 46.362 45.135 1.227 RESID 124 (G): H 8.048 8.048 7.521 0.527 RESID 125 (D): N 124.486 124.486 119.640 4.846 RESID 125 (D): HA 4.609 4.609 4.394 0.215 RESID 125 (D): C 175.962 175.962 174.807 1.155 RESID 125 (D): CA 54.791 54.791 55.594 -0.803 RESID 125 (D): CB 40.793 40.793 39.512 1.281 RESID 125 (D): H 8.640 8.640 8.964 -0.324 RESID 126 (F): N 121.546 121.546 120.263 1.283 RESID 126 (F): HA 4.396 4.396 4.618 -0.222 RESID 126 (F): C 173.028 173.028 173.867 -0.839 RESID 126 (F): CA 57.772 57.772 57.013 0.759 RESID 126 (F): CB 40.010 40.010 41.498 -1.488 RESID 126 (F): H 7.591 7.591 7.805 -0.214 RESID 127 (D): N 124.320 124.320 127.456 -3.136 RESID 127 (D): HA 4.693 4.693 4.804 -0.111 RESID 127 (D): CA 48.616 48.616 49.964 -1.348 RESID 127 (D): CB 41.572 41.572 41.874 -0.302 RESID 127 (D): H 7.679 7.679 8.372 -0.693 RESID 128 (P): HA 4.520 4.520 3.886 0.634 RESID 128 (P): C 177.155 177.155 176.888 0.267 RESID 128 (P): CA 65.079 65.079 64.226 0.853 RESID 128 (P): CB 34.242 34.242 31.887 2.354 RESID 129 (D): N 115.890 115.890 115.671 0.219 RESID 129 (D): HA 4.374 4.374 4.205 0.169 RESID 129 (D): C 178.339 178.339 178.927 -0.588 RESID 129 (D): CA 56.480 56.480 56.270 0.210 RESID 129 (D): CB 39.995 39.995 39.787 0.208 RESID 129 (D): H 7.615 7.615 8.125 -0.510 RESID 130 (Q): N 118.538 118.538 120.419 -1.881 RESID 130 (Q): HA 3.877 3.877 4.077 -0.200 RESID 130 (Q): CA 57.502 57.502 58.286 -0.784 RESID 130 (Q): CB 28.121 28.121 29.026 -0.905 RESID 130 (Q): H 7.154 7.154 8.769 -1.615 RESID 131 (Y): N 115.911 115.911 117.496 -1.585 RESID 131 (Y): HA 4.952 4.952 4.379 0.573 RESID 131 (Y): C 175.160 175.160 176.183 -1.023 RESID 131 (Y): CA 56.457 56.457 57.999 -1.542 RESID 131 (Y): CB 40.053 40.053 36.350 3.703 RESID 131 (Y): H 7.611 7.611 7.791 -0.180 RESID 132 (E): N 120.510 120.510 119.649 0.861 RESID 132 (E): HA 3.938 3.938 3.926 0.012 RESID 132 (E): C 178.404 178.404 178.030 0.374 RESID 132 (E): CA 60.506 60.506 59.106 1.400 RESID 132 (E): CB 29.956 29.956 28.990 0.966 RESID 132 (E): H 7.159 7.159 7.578 -0.419 RESID 133 (E): N 118.442 118.442 119.385 -0.943 RESID 133 (E): HA 3.964 3.964 4.002 -0.038 RESID 133 (E): C 177.825 177.825 179.077 -1.252 RESID 133 (E): CA 59.421 59.421 59.016 0.405 RESID 133 (E): CB 28.626 28.626 29.250 -0.624 RESID 133 (E): H 8.608 8.608 7.654 0.954 RESID 134 (E): N 122.120 122.120 120.496 1.624 RESID 134 (E): HA 3.952 3.952 4.066 -0.114 RESID 134 (E): C 177.954 177.954 178.280 -0.326 RESID 134 (E): CA 59.057 59.057 58.938 0.119 RESID 134 (E): CB 28.796 28.796 28.734 0.062 RESID 134 (E): H 7.857 7.857 8.459 -0.602 RESID 135 (V): N 118.460 118.460 119.413 -0.953 RESID 135 (V): HA 3.947 3.947 3.175 0.772 RESID 135 (V): C 177.808 177.808 177.635 0.173 RESID 135 (V): CA 65.765 65.765 65.202 0.563 RESID 135 (V): CB 31.333 31.333 30.868 0.465 RESID 135 (V): H 8.369 8.369 7.362 1.007 RESID 136 (R): N 118.317 118.317 118.530 -0.213 RESID 136 (R): HA 4.027 4.027 3.949 0.078 RESID 136 (R): CA 59.477 59.477 57.936 1.541 RESID 136 (R): CB 30.067 30.067 29.566 0.501 RESID 136 (R): H 7.629 7.629 8.114 -0.485 RESID 137 (E): N 120.331 120.331 119.278 1.053 RESID 137 (E): HA 3.747 3.747 4.090 -0.343 RESID 137 (E): C 178.540 178.540 178.831 -0.291 RESID 137 (E): CA 59.310 59.310 58.352 0.958 RESID 137 (E): CB 29.509 29.509 29.131 0.378 RESID 137 (E): H 8.482 8.482 7.474 1.008 RESID 138 (R): N 115.408 115.408 118.660 -3.252 RESID 138 (R): HA 3.581 3.581 3.970 -0.389 RESID 138 (R): CA 58.661 58.661 58.560 0.100 RESID 138 (R): CB 29.937 29.937 30.064 -0.128 RESID 138 (R): H 8.169 8.169 8.359 -0.190 RESID 139 (W): N 120.809 120.809 116.064 4.745 RESID 139 (W): HA 4.111 4.111 4.878 -0.767 RESID 139 (W): C 176.885 176.885 177.720 -0.835 RESID 139 (W): CA 58.168 58.168 57.075 1.093 RESID 139 (W): CB 31.739 31.739 29.828 1.911 RESID 139 (W): H 7.658 7.658 6.814 0.844 RESID 140 (G): N 111.272 111.272 110.734 0.538 RESID 140 (G): C 173.306 173.306 174.757 -1.451 RESID 140 (G): CA 46.476 46.476 46.751 -0.274 RESID 140 (G): H 7.665 7.665 7.239 0.426 RESID 141 (N): N 115.822 115.822 115.516 0.306 RESID 141 (N): HA 5.053 5.053 4.882 0.171 RESID 141 (N): C 175.911 175.911 174.391 1.520 RESID 141 (N): CA 52.254 52.254 52.781 -0.526 RESID 141 (N): CB 38.247 38.247 39.401 -1.154 RESID 141 (N): H 8.319 8.319 8.432 -0.113 RESID 142 (T): N 109.991 109.991 112.616 -2.625 RESID 142 (T): HA 4.735 4.735 4.483 0.252 RESID 142 (T): C 175.718 175.718 175.332 0.386 RESID 142 (T): CA 61.005 61.005 61.683 -0.678 RESID 142 (T): CB 73.005 73.005 70.190 2.815 RESID 142 (T): H 7.936 7.936 7.930 0.006 RESID 143 (D): N 124.210 124.210 123.495 0.715 RESID 143 (D): HA 4.519 4.519 4.465 0.054 RESID 143 (D): C 178.341 178.341 177.117 1.224 RESID 143 (D): CA 57.445 57.445 56.283 1.162 RESID 143 (D): CB 40.250 40.250 39.962 0.288 RESID 143 (D): H 9.115 9.115 8.865 0.250 RESID 144 (A): N 121.107 121.107 123.534 -2.427 RESID 144 (A): HA 3.860 3.860 3.578 0.282 RESID 144 (A): C 178.825 178.825 179.123 -0.298 RESID 144 (A): CA 54.980 54.980 54.138 0.842 RESID 144 (A): CB 18.055 18.055 17.745 0.310 RESID 144 (A): H 8.303 8.303 7.795 0.508 RESID 145 (Y): N 117.321 117.321 119.282 -1.961 RESID 145 (Y): HA 4.206 4.206 4.140 0.066 RESID 145 (Y): C 177.475 177.475 177.369 0.106 RESID 145 (Y): CA 62.440 62.440 61.041 1.399 RESID 145 (Y): CB 40.172 40.172 38.305 1.867 RESID 145 (Y): H 8.063 8.063 7.716 0.347 RESID 146 (R): N 119.816 119.816 118.259 1.557 RESID 146 (R): HA 3.909 3.909 3.818 0.091 RESID 146 (R): C 179.507 179.507 178.394 1.113 RESID 146 (R): CA 60.249 60.249 59.762 0.487 RESID 146 (R): CB 30.035 30.035 29.855 0.180 RESID 146 (R): H 7.935 7.935 7.822 0.113 RESID 147 (Q): N 118.389 118.389 117.820 0.569 RESID 147 (Q): HA 4.099 4.099 4.090 0.009 RESID 147 (Q): C 178.835 178.835 178.495 0.340 RESID 147 (Q): CA 59.207 59.207 58.334 0.874 RESID 147 (Q): CB 28.656 28.656 28.203 0.453 RESID 147 (Q): H 8.857 8.857 7.773 1.084 RESID 148 (S): N 115.484 115.484 115.891 -0.407 RESID 148 (S): HA 4.913 4.913 4.480 0.433 RESID 148 (S): C 177.897 177.897 176.116 1.781 RESID 148 (S): CA 61.479 61.479 61.066 0.413 RESID 148 (S): CB 63.374 63.374 63.046 0.328 RESID 148 (S): H 8.564 8.564 8.044 0.520 RESID 149 (K): N 122.355 122.355 120.936 1.419 RESID 149 (K): HA 3.951 3.951 3.906 0.045 RESID 149 (K): CA 58.368 58.368 58.761 -0.393 RESID 149 (K): CB 31.243 31.243 31.833 -0.590 RESID 149 (K): H 8.328 8.328 7.709 0.619 RESID 150 (E): N 117.410 117.410 117.008 0.402 RESID 150 (E): HA 4.071 4.071 4.058 0.013 RESID 150 (E): C 178.835 178.835 177.740 1.095 RESID 150 (E): CA 58.791 58.791 58.523 0.268 RESID 150 (E): CB 29.768 29.768 29.355 0.413 RESID 150 (E): H 7.364 7.364 7.641 -0.277 RESID 151 (K): N 119.018 119.018 119.470 -0.452 RESID 151 (K): HA 3.851 3.851 4.297 -0.446 RESID 151 (K): C 178.753 178.753 178.769 -0.016 RESID 151 (K): CA 59.454 59.454 58.006 1.448 RESID 151 (K): CB 33.102 33.102 33.426 -0.324 RESID 151 (K): H 8.331 8.331 7.491 0.840 RESID 152 (T): N 105.346 105.346 112.753 -7.407 RESID 152 (T): HA 2.723 2.723 4.001 -1.278 RESID 152 (T): C 177.232 177.232 176.385 0.847 RESID 152 (T): CA 63.005 63.005 63.304 -0.299 RESID 152 (T): CB 70.232 70.232 68.200 2.032 RESID 152 (T): H 8.292 8.292 8.430 -0.138 RESID 153 (A): N 123.929 123.929 125.740 -1.811 RESID 153 (A): HA 4.179 4.179 4.202 -0.023 RESID 153 (A): C 178.773 178.773 178.618 0.155 RESID 153 (A): CA 55.167 55.167 54.807 0.360 RESID 153 (A): CB 18.583 18.583 17.931 0.652 RESID 153 (A): H 7.126 7.126 7.814 -0.688 RESID 154 (S): N 108.332 108.332 111.901 -3.569 RESID 154 (S): HA 4.620 4.620 4.642 -0.022 RESID 154 (S): C 174.986 174.986 174.021 0.965 RESID 154 (S): CA 57.658 57.658 56.633 1.025 RESID 154 (S): CB 63.980 63.980 63.619 0.361 RESID 154 (S): H 7.540 7.540 7.973 -0.433 RESID 155 (Y): N 121.672 121.672 122.739 -1.067 RESID 155 (Y): HA 5.090 5.090 4.239 0.851 RESID 155 (Y): C 177.896 177.896 176.698 1.198 RESID 155 (Y): CA 54.515 54.515 59.257 -4.742 RESID 155 (Y): CB 36.615 36.615 38.224 -1.609 RESID 155 (Y): H 7.296 7.296 7.645 -0.349 RESID 156 (T): N 115.893 115.893 112.758 3.135 RESID 156 (T): HA 4.886 4.886 4.699 0.187 RESID 156 (T): C 175.990 175.990 175.932 0.058 RESID 156 (T): CA 60.033 60.033 59.367 0.666 RESID 156 (T): CB 72.192 72.192 71.819 0.373 RESID 156 (T): H 9.791 9.791 7.739 2.052 RESID 157 (K): N 121.169 121.169 121.408 -0.239 RESID 157 (K): HA 3.959 3.959 4.273 -0.314 RESID 157 (K): C 177.139 177.139 178.814 -1.675 RESID 157 (K): CA 61.705 61.705 60.719 0.986 RESID 157 (K): CB 32.128 32.128 31.802 0.326 RESID 157 (K): H 9.313 9.313 9.041 0.272 RESID 158 (E): N 115.594 115.594 118.744 -3.150 RESID 158 (E): HA 3.995 3.995 4.047 -0.052 RESID 158 (E): C 179.493 179.493 178.723 0.770 RESID 158 (E): CA 59.877 59.877 59.545 0.332 RESID 158 (E): CB 29.083 29.083 28.507 0.576 RESID 158 (E): H 8.413 8.413 8.801 -0.388 RESID 159 (D): N 119.337 119.337 120.714 -1.377 RESID 159 (D): HA 4.163 4.163 4.217 -0.054 RESID 159 (D): C 177.065 177.065 178.460 -1.395 RESID 159 (D): CA 57.308 57.308 56.566 0.742 RESID 159 (D): CB 40.667 40.667 39.748 0.919 RESID 159 (D): H 7.329 7.329 7.727 -0.398 RESID 160 (W): N 117.384 117.384 121.181 -3.797 RESID 160 (W): HA 4.391 4.391 4.388 0.003 RESID 160 (W): C 178.357 178.357 178.484 -0.127 RESID 160 (W): CA 60.353 60.353 59.132 1.221 RESID 160 (W): CB 29.756 29.756 29.640 0.116 RESID 160 (W): H 7.872 7.872 7.844 0.028 RESID 161 (Q): N 118.338 118.338 119.471 -1.133 RESID 161 (Q): HA 3.833 3.833 3.818 0.015 RESID 161 (Q): C 177.066 177.066 178.337 -1.271 RESID 161 (Q): CA 58.493 58.493 59.276 -0.783 RESID 161 (Q): CB 29.093 29.093 28.580 0.513 RESID 161 (Q): H 8.823 8.823 9.240 -0.417 RESID 162 (R): N 120.833 120.833 118.883 1.950 RESID 162 (R): HA 4.050 4.050 4.254 -0.204 RESID 162 (R): C 178.447 178.447 178.803 -0.356 RESID 162 (R): CA 59.725 59.725 58.104 1.621 RESID 162 (R): CB 28.898 28.898 29.553 -0.655 RESID 162 (R): H 7.662 7.662 8.222 -0.560 RESID 163 (I): N 119.478 119.478 120.238 -0.760 RESID 163 (I): HA 3.282 3.282 3.860 -0.578 RESID 163 (I): C 178.936 178.936 178.140 0.796 RESID 163 (I): CA 65.831 65.831 64.070 1.761 RESID 163 (I): CB 38.371 38.371 37.779 0.592 RESID 163 (I): H 8.009 8.009 7.452 0.557 RESID 164 (Q): N 122.219 122.219 119.503 2.716 RESID 164 (Q): HA 4.017 4.017 3.924 0.093 RESID 164 (Q): C 178.019 178.019 178.299 -0.280 RESID 164 (Q): CA 58.242 58.242 58.902 -0.660 RESID 164 (Q): CB 28.576 28.576 27.706 0.870 RESID 164 (Q): H 8.441 8.441 8.384 0.057 RESID 165 (D): N 121.480 121.480 117.162 4.318 RESID 165 (D): HA 4.373 4.373 4.266 0.107 RESID 165 (D): C 180.142 180.142 178.207 1.935 RESID 165 (D): CA 57.720 57.720 57.344 0.376 RESID 165 (D): CB 39.564 39.564 39.617 -0.053 RESID 165 (D): H 8.843 8.843 7.904 0.939 RESID 166 (E): N 120.939 120.939 121.492 -0.553 RESID 166 (E): HA 3.962 3.962 4.068 -0.106 RESID 166 (E): C 180.021 180.021 178.488 1.533 RESID 166 (E): CA 59.354 59.354 58.955 0.399 RESID 166 (E): CB 29.524 29.524 29.618 -0.094 RESID 166 (E): H 8.482 8.482 7.531 0.951 RESID 167 (A): N 123.816 123.816 122.361 1.455 RESID 167 (A): HA 4.206 4.206 4.003 0.203 RESID 167 (A): C 180.762 180.762 179.664 1.098 RESID 167 (A): CA 55.303 55.303 55.119 0.184 RESID 167 (A): CB 17.851 17.851 18.137 -0.286 RESID 167 (A): H 8.043 8.043 8.140 -0.097 RESID 168 (D): N 120.367 120.367 119.517 0.850 RESID 168 (D): HA 4.409 4.409 4.293 0.116 RESID 168 (D): C 178.772 178.772 179.042 -0.270 RESID 168 (D): CA 57.423 57.423 56.920 0.503 RESID 168 (D): CB 40.268 40.268 40.686 -0.418 RESID 168 (D): H 8.937 8.937 8.507 0.430 RESID 169 (E): N 121.207 121.207 120.459 0.748 RESID 169 (E): HA 4.109 4.109 4.028 0.081 RESID 169 (E): C 178.804 178.804 178.451 0.353 RESID 169 (E): CA 59.319 59.319 59.207 0.112 RESID 169 (E): CB 28.912 28.912 29.534 -0.622 RESID 169 (E): H 8.131 8.131 7.637 0.494 RESID 170 (L): N 120.798 120.798 118.315 2.483 RESID 170 (L): HA 4.108 4.108 4.076 0.032 RESID 170 (L): C 179.005 179.005 178.272 0.733 RESID 170 (L): CA 58.216 58.216 58.090 0.126 RESID 170 (L): CB 41.823 41.823 41.736 0.087 RESID 170 (L): H 7.716 7.716 7.364 0.352 RESID 171 (T): N 118.410 118.410 112.170 6.240 RESID 171 (T): HA 4.033 4.033 3.865 0.168 RESID 171 (T): C 175.722 175.722 176.852 -1.130 RESID 171 (T): CA 68.211 68.211 65.647 2.564 RESID 171 (T): CB 68.433 68.433 68.384 0.049 RESID 171 (T): H 8.787 8.787 7.422 1.365 RESID 172 (R): N 118.962 118.962 121.699 -2.737 RESID 172 (R): HA 3.889 3.889 3.991 -0.102 RESID 172 (R): C 179.615 179.615 178.929 0.686 RESID 172 (R): CA 60.412 60.412 58.828 1.584 RESID 172 (R): CB 30.117 30.117 29.176 0.941 RESID 172 (R): H 8.174 8.174 7.641 0.533 RESID 173 (R): N 120.525 120.525 119.416 1.109 RESID 173 (R): HA 4.016 4.016 4.110 -0.094 RESID 173 (R): C 175.625 175.625 178.860 -3.235 RESID 173 (R): CA 59.615 59.615 59.136 0.479 RESID 173 (R): CB 30.725 30.725 29.555 1.170 RESID 173 (R): H 8.059 8.059 7.787 0.272 RESID 174 (F): N 118.413 118.413 120.012 -1.599 RESID 174 (F): HA 4.304 4.304 4.266 0.038 RESID 174 (F): C 178.136 178.136 178.307 -0.171 RESID 174 (F): CA 63.652 63.652 61.791 1.861 RESID 174 (F): CB 40.569 40.569 38.493 2.076 RESID 174 (F): H 8.605 8.605 8.478 0.127 RESID 175 (V): N 118.869 118.869 118.650 0.219 RESID 175 (V): HA 3.390 3.390 3.662 -0.272 RESID 175 (V): C 177.122 177.122 178.346 -1.224 RESID 175 (V): CA 67.391 67.391 65.757 1.634 RESID 175 (V): CB 31.778 31.778 30.762 1.016 RESID 175 (V): H 8.801 8.801 8.634 0.167 RESID 176 (A): N 120.263 120.263 122.518 -2.255 RESID 176 (A): HA 4.170 4.170 3.989 0.181 RESID 176 (A): C 181.667 181.667 180.005 1.662 RESID 176 (A): CA 55.159 55.159 55.159 0.000 RESID 176 (A): CB 17.793 17.793 18.257 -0.464 RESID 176 (A): H 8.039 8.039 8.389 -0.350 RESID 177 (L): N 121.378 121.378 117.652 3.726 RESID 177 (L): HA 3.944 3.944 3.883 0.061 RESID 177 (L): C 178.692 178.692 178.942 -0.250 RESID 177 (L): CA 58.702 58.702 57.664 1.038 RESID 177 (L): CB 41.555 41.555 41.409 0.146 RESID 177 (L): H 7.651 7.651 8.135 -0.484 RESID 178 (M): N 118.605 118.605 118.237 0.368 RESID 178 (M): HA 3.560 3.560 3.873 -0.313 RESID 178 (M): C 181.525 181.525 179.081 2.444 RESID 178 (M): CA 59.768 59.768 58.868 0.900 RESID 178 (M): CB 33.574 33.574 32.092 1.482 RESID 178 (M): H 7.956 7.956 7.342 0.614 RESID 179 (D): N 121.234 121.234 120.237 0.997 RESID 179 (D): HA 4.373 4.373 4.467 -0.094 RESID 179 (D): C 177.757 177.757 177.562 0.195 RESID 179 (D): CA 57.006 57.006 56.532 0.474 RESID 179 (D): CB 39.984 39.984 40.072 -0.088 RESID 179 (D): H 9.035 9.035 7.954 1.081 RESID 180 (A): N 120.158 120.158 119.867 0.291 RESID 180 (A): HA 4.365 4.365 4.336 0.029 RESID 180 (A): C 177.950 177.950 178.063 -0.113 RESID 180 (A): CA 52.348 52.348 52.279 0.069 RESID 180 (A): CB 19.179 19.179 18.867 0.312 RESID 180 (A): H 7.683 7.683 7.638 0.045 RESID 181 (G): N 107.101 107.101 106.222 0.879 RESID 181 (G): C 175.669 175.669 174.829 0.840 RESID 181 (G): CA 45.541 45.541 45.083 0.458 RESID 181 (G): H 7.927 7.927 7.462 0.465 RESID 182 (E): N 120.004 120.004 121.595 -1.591 RESID 182 (E): HA 4.701 4.701 4.651 0.050 RESID 182 (E): CA 54.247 54.247 53.555 0.692 RESID 182 (E): CB 28.670 28.670 29.696 -1.026 RESID 182 (E): H 7.912 7.912 7.990 -0.078 RESID 183 (P): HA 4.728 4.728 4.507 0.221 RESID 183 (P): C 177.189 177.189 176.664 0.525 RESID 183 (P): CA 62.636 62.636 63.025 -0.389 RESID 183 (P): CB 33.034 33.034 32.283 0.750 RESID 184 (A): N 125.010 125.010 122.325 2.685 RESID 184 (A): HA 3.396 3.396 3.548 -0.152 RESID 184 (A): C 173.398 173.398 177.196 -3.798 RESID 184 (A): CA 54.261 54.261 54.088 0.173 RESID 184 (A): CB 19.285 19.285 18.002 1.283 RESID 184 (A): H 9.112 9.112 8.639 0.473 RESID 185 (D): N 106.988 106.988 114.758 -7.770 RESID 185 (D): HA 4.485 4.485 4.541 -0.056 RESID 185 (D): C 176.800 176.800 175.799 1.001 RESID 185 (D): CA 51.008 51.008 52.669 -1.661 RESID 185 (D): CB 39.468 39.468 40.678 -1.210 RESID 185 (D): H 7.375 7.375 8.232 -0.857 RESID 186 (S): N 113.365 113.365 115.328 -1.963 RESID 186 (S): HA 4.349 4.349 4.438 -0.089 RESID 186 (S): C 174.737 174.737 175.845 -1.108 RESID 186 (S): CA 57.828 57.828 57.516 0.312 RESID 186 (S): CB 65.878 65.878 64.775 1.103 RESID 186 (S): H 7.696 7.696 7.328 0.368 RESID 187 (E): N 121.843 121.843 125.377 -3.534 RESID 187 (E): HA 3.703 3.703 3.992 -0.289 RESID 187 (E): C 178.232 178.232 178.801 -0.569 RESID 187 (E): CA 60.728 60.728 60.877 -0.149 RESID 187 (E): CB 29.327 29.327 29.270 0.057 RESID 187 (E): H 9.078 9.078 8.929 0.149 RESID 188 (G): N 103.283 103.283 107.223 -3.940 RESID 188 (G): C 176.869 176.869 175.568 1.301 RESID 188 (G): CA 47.233 47.233 47.125 0.108 RESID 188 (G): H 8.692 8.692 8.074 0.618 RESID 189 (A): N 125.657 125.657 124.309 1.348 RESID 189 (A): HA 4.047 4.047 3.944 0.103 RESID 189 (A): C 179.581 179.581 179.436 0.145 RESID 189 (A): CA 55.451 55.451 54.644 0.807 RESID 189 (A): CB 18.294 18.294 18.293 0.001 RESID 189 (A): H 7.713 7.713 7.754 -0.041 RESID 190 (M): N 117.427 117.427 117.224 0.203 RESID 190 (M): HA 4.087 4.087 4.199 -0.112 RESID 190 (M): C 178.703 178.703 178.042 0.661 RESID 190 (M): CA 60.533 60.533 58.531 2.002 RESID 190 (M): CB 33.787 33.787 32.445 1.342 RESID 190 (M): H 8.583 8.583 8.631 -0.048 RESID 191 (D): N 119.773 119.773 120.441 -0.668 RESID 191 (D): HA 4.279 4.279 4.321 -0.042 RESID 191 (D): C 178.510 178.510 178.568 -0.058 RESID 191 (D): CA 57.263 57.263 57.739 -0.476 RESID 191 (D): CB 39.160 39.160 40.423 -1.263 RESID 191 (D): H 8.834 8.834 8.408 0.426 RESID 192 (A): N 123.732 123.732 122.846 0.886 RESID 192 (A): HA 3.910 3.910 4.213 -0.303 RESID 192 (A): C 179.009 179.009 179.562 -0.553 RESID 192 (A): CA 55.401 55.401 54.897 0.504 RESID 192 (A): CB 15.776 15.776 17.612 -1.836 RESID 192 (A): H 7.540 7.540 7.534 0.006 RESID 193 (A): N 120.769 120.769 121.455 -0.686 RESID 193 (A): HA 4.354 4.354 4.367 -0.013 RESID 193 (A): C 179.458 179.458 179.389 0.069 RESID 193 (A): CA 55.620 55.620 55.238 0.382 RESID 193 (A): CB 18.502 18.502 18.495 0.007 RESID 193 (A): H 8.440 8.440 7.812 0.628 RESID 194 (E): N 121.975 121.975 118.693 3.282 RESID 194 (E): HA 4.371 4.371 3.999 0.372 RESID 194 (E): C 178.606 178.606 178.365 0.241 RESID 194 (E): CA 58.904 58.904 59.179 -0.276 RESID 194 (E): CB 27.359 27.359 28.722 -1.363 RESID 194 (E): H 8.806 8.806 8.074 0.732 RESID 195 (D): N 121.176 121.176 119.987 1.189 RESID 195 (D): HA 4.426 4.426 4.425 0.001 RESID 195 (D): C 179.914 179.914 178.364 1.550 RESID 195 (D): CA 57.475 57.475 57.563 -0.088 RESID 195 (D): CB 39.683 39.683 40.639 -0.956 RESID 195 (D): H 8.250 8.250 8.100 0.150 RESID 196 (H): N 124.831 124.831 121.045 3.786 RESID 196 (H): HA 4.143 4.143 4.109 0.034 RESID 196 (H): C 177.773 177.773 176.993 0.780 RESID 196 (H): CA 61.599 61.599 59.033 2.566 RESID 196 (H): CB 31.552 31.552 30.457 1.095 RESID 196 (H): H 8.842 8.842 8.603 0.239 RESID 197 (R): N 123.018 123.018 119.542 3.476 RESID 197 (R): HA 3.004 3.004 3.033 -0.029 RESID 197 (R): C 178.621 178.621 178.396 0.225 RESID 197 (R): CA 60.179 60.179 59.263 0.916 RESID 197 (R): CB 30.426 30.426 29.922 0.504 RESID 197 (R): H 8.325 8.325 8.612 -0.287 RESID 198 (Q): N 115.046 115.046 116.722 -1.676 RESID 198 (Q): HA 3.778 3.778 3.907 -0.129 RESID 198 (Q): C 178.999 178.999 178.659 0.340 RESID 198 (Q): CA 58.442 58.442 58.455 -0.013 RESID 198 (Q): CB 27.761 27.761 28.019 -0.258 RESID 198 (Q): H 8.371 8.371 7.835 0.536 RESID 199 (G): N 109.022 109.022 108.546 0.476 RESID 199 (G): C 175.396 175.396 176.062 -0.666 RESID 199 (G): CA 47.052 47.052 46.688 0.364 RESID 199 (G): H 8.185 8.185 7.979 0.206 RESID 200 (I): N 123.296 123.296 121.905 1.391 RESID 200 (I): HA 3.451 3.451 3.814 -0.363 RESID 200 (I): C 178.377 178.377 176.421 1.956 RESID 200 (I): CA 65.617 65.617 61.290 4.327 RESID 200 (I): CB 36.693 36.693 37.022 -0.329 RESID 200 (I): H 7.436 7.436 7.772 -0.336 RESID 201 (A): N 121.295 121.295 124.778 -3.483 RESID 201 (A): HA 4.565 4.565 3.588 0.977 RESID 201 (A): C 179.525 179.525 178.911 0.614 RESID 201 (A): CA 53.110 53.110 54.978 -1.868 RESID 201 (A): CB 18.074 18.074 18.403 -0.329 RESID 201 (A): H 7.746 7.746 8.269 -0.523 RESID 202 (R): N 115.771 115.771 117.114 -1.343 RESID 202 (R): HA 3.889 3.889 4.001 -0.112 RESID 202 (R): C 178.002 178.002 178.459 -0.457 RESID 202 (R): CA 58.396 58.396 58.716 -0.320 RESID 202 (R): CB 31.285 31.285 30.201 1.084 RESID 202 (R): H 7.992 7.992 8.164 -0.172 RESID 203 (N): N 112.255 112.255 115.560 -3.305 RESID 203 (N): HA 4.492 4.492 4.543 -0.051 RESID 203 (N): C 179.670 179.670 175.692 3.978 RESID 203 (N): CA 53.932 53.932 55.739 -1.807 RESID 203 (N): CB 40.583 40.583 38.528 2.055 RESID 203 (N): H 7.780 7.780 7.626 0.154 RESID 204 (H): N 118.323 118.323 114.468 3.855 RESID 204 (H): HA 4.615 4.615 4.570 0.045 RESID 204 (H): C 172.094 172.094 175.763 -3.669 RESID 204 (H): CA 59.189 59.189 57.382 1.807 RESID 204 (H): CB 32.953 32.953 33.152 -0.199 RESID 204 (H): H 8.599 8.599 7.534 1.065 RESID 205 (Y): N 111.784 111.784 115.505 -3.721 RESID 205 (Y): HA 4.324 4.324 4.619 -0.295 RESID 205 (Y): C 173.274 173.274 173.807 -0.533 RESID 205 (Y): CA 56.395 56.395 59.030 -2.635 RESID 205 (Y): CB 39.387 39.387 39.479 -0.092 RESID 205 (Y): H 7.208 7.208 8.039 -0.831 RESID 206 (D): N 116.772 116.772 119.086 -2.314 RESID 206 (D): HA 4.045 4.045 4.353 -0.308 RESID 206 (D): C 175.574 175.574 174.207 1.367 RESID 206 (D): CA 56.411 56.411 54.068 2.343 RESID 206 (D): CB 40.246 40.246 40.076 0.170 RESID 206 (D): H 8.291 8.291 6.267 2.024 RESID 207 (C): N 126.400 126.400 121.557 4.843 RESID 207 (C): HA 4.706 4.706 4.336 0.370 RESID 207 (C): C 172.727 172.727 175.639 -2.912 RESID 207 (C): CA 57.875 57.875 59.899 -2.024 RESID 207 (C): CB 26.980 26.980 27.927 -0.947 RESID 207 (C): H 7.526 7.526 7.631 -0.105 RESID 208 (G): N 113.539 113.539 115.031 -1.492 RESID 208 (G): C 173.758 173.758 174.662 -0.904 RESID 208 (G): CA 44.568 44.568 44.388 0.180 RESID 208 (G): H 8.431 8.431 8.220 0.211 RESID 209 (Y): N 116.781 116.781 120.250 -3.469 RESID 209 (Y): HA 4.023 4.023 4.179 -0.156 RESID 209 (Y): C 178.056 178.056 178.143 -0.087 RESID 209 (Y): CA 65.058 65.058 60.967 4.091 RESID 209 (Y): CB 38.130 38.130 38.089 0.041 RESID 209 (Y): H 8.405 8.405 9.004 -0.599 RESID 210 (E): N 120.275 120.275 119.670 0.605 RESID 210 (E): HA 4.097 4.097 4.047 0.050 RESID 210 (E): C 179.035 179.035 179.069 -0.034 RESID 210 (E): CA 60.149 60.149 59.109 1.040 RESID 210 (E): CB 28.289 28.289 28.474 -0.185 RESID 210 (E): H 8.942 8.942 8.943 -0.001 RESID 211 (M): N 120.785 120.785 119.698 1.087 RESID 211 (M): HA 4.277 4.277 4.213 0.064 RESID 211 (M): C 177.394 177.394 177.507 -0.113 RESID 211 (M): CA 57.341 57.341 57.322 0.020 RESID 211 (M): CB 31.808 31.808 31.612 0.196 RESID 211 (M): H 7.990 7.990 8.084 -0.094 RESID 212 (H): N 120.037 120.037 118.888 1.149 RESID 212 (H): HA 4.051 4.051 4.092 -0.041 RESID 212 (H): C 177.878 177.878 177.754 0.124 RESID 212 (H): CA 59.447 59.447 59.351 0.096 RESID 212 (H): CB 33.661 33.661 30.219 3.442 RESID 212 (H): H 8.664 8.664 8.420 0.244 RESID 213 (T): N 107.355 107.355 111.485 -4.130 RESID 213 (T): HA 3.758 3.758 3.983 -0.225 RESID 213 (T): C 175.832 175.832 175.891 -0.059 RESID 213 (T): CA 65.631 65.631 65.874 -0.243 RESID 213 (T): CB 68.547 68.547 68.909 -0.362 RESID 213 (T): H 8.342 8.342 7.737 0.605 RESID 214 (C): N 122.636 122.636 122.798 -0.162 RESID 214 (C): HA 4.028 4.028 4.115 -0.087 RESID 214 (C): C 177.653 177.653 177.025 0.628 RESID 214 (C): CA 60.545 60.545 62.425 -1.880 RESID 214 (C): CB 36.093 36.093 26.112 9.981 RESID 214 (C): H 7.295 7.295 7.613 -0.318 RESID 215 (L): N 122.021 122.021 119.605 2.416 RESID 215 (L): HA 3.478 3.478 4.155 -0.677 RESID 215 (L): C 176.567 176.567 178.772 -2.205 RESID 215 (L): CA 57.666 57.666 57.325 0.341 RESID 215 (L): CB 41.068 41.068 40.425 0.643 RESID 215 (L): H 8.163 8.163 8.159 0.004 RESID 216 (G): N 101.954 101.954 106.254 -4.300 RESID 216 (G): C 174.545 174.545 176.055 -1.510 RESID 216 (G): CA 47.531 47.531 47.033 0.498 RESID 216 (G): H 8.061 8.061 7.715 0.346 RESID 217 (E): N 115.494 115.494 119.812 -4.318 RESID 217 (E): HA 4.022 4.022 4.396 -0.374 RESID 217 (E): C 180.055 180.055 178.664 1.391 RESID 217 (E): CA 58.558 58.558 57.370 1.188 RESID 217 (E): CB 28.982 28.982 29.998 -1.016 RESID 217 (E): H 7.665 7.665 7.807 -0.142 RESID 218 (M): N 123.559 123.559 117.874 5.685 RESID 218 (M): HA 4.108 4.108 4.560 -0.452 RESID 218 (M): C 179.022 179.022 177.205 1.817 RESID 218 (M): CA 58.294 58.294 57.921 0.373 RESID 218 (M): CB 31.858 31.858 32.658 -0.800 RESID 218 (M): H 7.695 7.695 7.565 0.130 RESID 219 (Y): N 115.943 115.943 117.640 -1.697 RESID 219 (Y): HA 4.210 4.210 4.388 -0.178 RESID 219 (Y): C 176.345 176.345 178.211 -1.866 RESID 219 (Y): CA 56.844 56.844 60.141 -3.297 RESID 219 (Y): CB 36.205 36.205 38.541 -2.336 RESID 219 (Y): H 7.647 7.647 7.834 -0.187 RESID 220 (V): N 109.492 109.492 114.221 -4.729 RESID 220 (V): HA 3.992 3.992 4.306 -0.314 RESID 220 (V): C 176.069 176.069 176.203 -0.134 RESID 220 (V): CA 62.230 62.230 63.457 -1.227 RESID 220 (V): CB 32.986 32.986 30.733 2.253 RESID 220 (V): H 6.867 6.867 7.678 -0.811 RESID 221 (S): N 115.769 115.769 116.528 -0.759 RESID 221 (S): HA 4.342 4.342 4.426 -0.084 RESID 221 (S): C 174.451 174.451 174.219 0.232 RESID 221 (S): CA 60.195 60.195 60.343 -0.148 RESID 221 (S): CB 63.468 63.468 63.711 -0.243 RESID 221 (S): H 8.324 8.324 7.923 0.401 RESID 222 (D): N 122.593 122.593 119.297 3.296 RESID 222 (D): HA 4.947 4.947 4.829 0.118 RESID 222 (D): C 176.099 176.099 175.581 0.518 RESID 222 (D): CA 52.671 52.671 53.292 -0.621 RESID 222 (D): CB 41.530 41.530 43.405 -1.875 RESID 222 (D): H 8.445 8.445 7.456 0.989 RESID 223 (E): N 124.517 124.517 123.167 1.350 RESID 223 (E): HA 4.356 4.356 4.135 0.221 RESID 223 (E): C 177.551 177.551 177.926 -0.375 RESID 223 (E): CA 58.612 58.612 58.783 -0.171 RESID 223 (E): CB 29.295 29.295 29.589 -0.294 RESID 223 (E): H 8.871 8.871 9.041 -0.170 RESID 224 (R): N 117.891 117.891 118.480 -0.589 RESID 224 (R): HA 4.082 4.082 4.150 -0.068 RESID 224 (R): C 181.141 181.141 178.655 2.486 RESID 224 (R): CA 58.545 58.545 58.838 -0.293 RESID 224 (R): CB 30.732 30.732 29.450 1.282 RESID 224 (R): H 8.447 8.447 8.541 -0.094 RESID 225 (F): N 117.513 117.513 120.363 -2.850 RESID 225 (F): HA 4.057 4.057 4.216 -0.159 RESID 225 (F): C 178.185 178.185 177.725 0.460 RESID 225 (F): CA 61.886 61.886 61.103 0.783 RESID 225 (F): CB 39.646 39.646 38.854 0.792 RESID 225 (F): H 7.735 7.735 7.944 -0.209 RESID 226 (T): N 116.397 116.397 116.480 -0.083 RESID 226 (T): HA 3.690 3.690 3.899 -0.209 RESID 226 (T): C 176.108 176.108 176.480 -0.372 RESID 226 (T): CA 67.219 67.219 67.447 -0.228 RESID 226 (T): CB 68.688 68.688 68.591 0.098 RESID 226 (T): H 8.417 8.417 7.971 0.446 RESID 227 (R): N 116.543 116.543 121.736 -5.193 RESID 227 (R): HA 3.964 3.964 4.047 -0.083 RESID 227 (R): C 178.922 178.922 178.539 0.383 RESID 227 (R): CA 59.353 59.353 58.757 0.596 RESID 227 (R): CB 30.354 30.354 29.739 0.615 RESID 227 (R): H 8.282 8.282 8.654 -0.372 RESID 228 (N): N 116.790 116.790 117.269 -0.479 RESID 228 (N): HA 4.576 4.576 4.460 0.116 RESID 228 (N): C 177.740 177.740 176.970 0.770 RESID 228 (N): CA 55.458 55.458 55.526 -0.068 RESID 228 (N): CB 38.157 38.157 38.447 -0.290 RESID 228 (N): H 7.091 7.091 7.542 -0.451 RESID 229 (I): N 122.473 122.473 118.813 3.660 RESID 229 (I): HA 3.814 3.814 3.806 0.008 RESID 229 (I): C 178.549 178.549 177.733 0.816 RESID 229 (I): CA 65.132 65.132 64.353 0.779 RESID 229 (I): CB 39.627 39.627 38.551 1.076 RESID 229 (I): H 8.470 8.470 8.068 0.402 RESID 230 (D): N 118.965 118.965 120.516 -1.551 RESID 230 (D): HA 4.660 4.660 4.570 0.090 RESID 230 (D): C 177.426 177.426 177.908 -0.482 RESID 230 (D): CA 55.758 55.758 55.593 0.165 RESID 230 (D): CB 39.019 39.019 40.757 -1.738 RESID 230 (D): H 9.061 9.061 8.908 0.153 RESID 231 (A): N 123.431 123.431 122.115 1.316 RESID 231 (A): HA 4.045 4.045 3.959 0.086 RESID 231 (A): C 179.506 179.506 178.356 1.150 RESID 231 (A): CA 54.896 54.896 54.547 0.349 RESID 231 (A): CB 18.258 18.258 17.990 0.268 RESID 231 (A): H 7.099 7.099 7.584 -0.485 RESID 232 (A): N 115.904 115.904 119.048 -3.144 RESID 232 (A): HA 4.188 4.188 4.232 -0.044 RESID 232 (A): C 178.168 178.168 176.875 1.293 RESID 232 (A): CA 53.726 53.726 52.849 0.878 RESID 232 (A): CB 19.726 19.726 19.931 -0.205 RESID 232 (A): H 7.467 7.467 7.867 -0.400 RESID 233 (K): N 116.443 116.443 115.559 0.884 RESID 233 (K): HA 4.457 4.457 4.524 -0.067 RESID 233 (K): CA 54.429 54.429 53.952 0.477 RESID 233 (K): CB 34.938 34.938 32.486 2.452 RESID 233 (K): H 6.702 6.702 7.780 -1.078 RESID 234 (P): HA 4.283 4.283 4.576 -0.293 RESID 234 (P): C 177.388 177.388 177.684 -0.296 RESID 234 (P): CA 64.155 64.155 63.295 0.860 RESID 234 (P): CB 31.775 31.775 32.103 -0.328 RESID 235 (G): N 112.598 112.598 111.571 1.027 RESID 235 (G): C 174.838 174.838 176.020 -1.182 RESID 235 (G): CA 45.122 45.122 45.370 -0.248 RESID 235 (G): H 8.726 8.726 8.557 0.169 RESID 236 (L): N 126.543 126.543 120.493 6.050 RESID 236 (L): HA 4.264 4.264 4.117 0.147 RESID 236 (L): C 177.274 177.274 178.176 -0.902 RESID 236 (L): CA 58.013 58.013 57.940 0.073 RESID 236 (L): CB 41.669 41.669 41.222 0.447 RESID 236 (L): H 7.921 7.921 7.219 0.702 RESID 237 (A): N 125.981 125.981 121.192 4.789 RESID 237 (A): HA 3.773 3.773 4.061 -0.288 RESID 237 (A): C 179.070 179.070 179.352 -0.282 RESID 237 (A): CA 56.547 56.547 55.033 1.514 RESID 237 (A): CB 18.088 18.088 17.875 0.212 RESID 237 (A): H 10.961 10.961 8.511 2.450 RESID 238 (A): N 118.198 118.198 121.700 -3.502 RESID 238 (A): HA 3.790 3.790 4.064 -0.274 RESID 238 (A): C 178.912 178.912 179.252 -0.340 RESID 238 (A): CA 54.698 54.698 54.738 -0.040 RESID 238 (A): CB 17.646 17.646 18.421 -0.775 RESID 238 (A): H 8.188 8.188 7.703 0.485 RESID 239 (Y): N 121.129 121.129 120.376 0.753 RESID 239 (Y): HA 4.073 4.073 4.306 -0.233 RESID 239 (Y): C 177.760 177.760 177.514 0.246 RESID 239 (Y): CA 62.241 62.241 61.624 0.617 RESID 239 (Y): CB 39.925 39.925 38.861 1.063 RESID 239 (Y): H 7.938 7.938 8.267 -0.329 RESID 240 (M): N 116.413 116.413 117.454 -1.041 RESID 240 (M): HA 3.288 3.288 4.233 -0.945 RESID 240 (M): C 177.911 177.911 177.953 -0.042 RESID 240 (M): CA 60.402 60.402 59.406 0.996 RESID 240 (M): CB 33.193 33.193 32.378 0.815 RESID 240 (M): H 9.197 9.197 8.763 0.434 RESID 241 (R): N 118.336 118.336 121.270 -2.934 RESID 241 (R): HA 3.386 3.386 3.816 -0.430 RESID 241 (R): C 178.167 178.167 177.946 0.221 RESID 241 (R): CA 60.834 60.834 59.766 1.068 RESID 241 (R): CB 28.264 28.264 29.940 -1.676 RESID 241 (R): H 8.562 8.562 7.809 0.753 RESID 242 (D): N 119.202 119.202 117.958 1.244 RESID 242 (D): HA 4.166 4.166 4.356 -0.190 RESID 242 (D): C 178.740 178.740 177.991 0.749 RESID 242 (D): CA 57.579 57.579 57.050 0.529 RESID 242 (D): CB 39.929 39.929 39.787 0.142 RESID 242 (D): H 8.011 8.011 7.801 0.210 RESID 243 (A): N 127.170 127.170 122.991 4.179 RESID 243 (A): HA 4.418 4.418 4.143 0.275 RESID 243 (A): C 179.897 179.897 179.995 -0.098 RESID 243 (A): CA 55.028 55.028 54.660 0.368 RESID 243 (A): CB 19.197 19.197 18.527 0.670 RESID 243 (A): H 8.633 8.633 7.292 1.341 RESID 244 (I): N 120.743 120.743 119.050 1.693 RESID 244 (I): HA 3.568 3.568 3.665 -0.097 RESID 244 (I): C 179.650 179.650 177.661 1.989 RESID 244 (I): CA 65.853 65.853 65.032 0.821 RESID 244 (I): CB 37.636 37.636 37.737 -0.101 RESID 244 (I): H 8.948 8.948 8.278 0.670 RESID 245 (L): N 121.766 121.766 122.399 -0.633 RESID 245 (L): HA 4.010 4.010 3.876 0.134 RESID 245 (L): C 179.141 179.141 178.553 0.588 RESID 245 (L): CA 58.606 58.606 57.820 0.786 RESID 245 (L): CB 41.110 41.110 40.886 0.224 RESID 245 (L): H 8.359 8.359 8.421 -0.062 RESID 246 (A): N 121.188 121.188 120.411 0.777 RESID 246 (A): HA 4.091 4.091 3.885 0.206 RESID 246 (A): C 180.846 180.846 179.389 1.457 RESID 246 (A): CA 55.339 55.339 55.280 0.059 RESID 246 (A): CB 17.063 17.063 18.100 -1.037 RESID 246 (A): H 8.105 8.105 8.465 -0.360 RESID 247 (N): N 117.308 117.308 117.783 -0.475 RESID 247 (N): HA 4.592 4.592 4.472 0.120 RESID 247 (N): C 177.222 177.222 177.373 -0.151 RESID 247 (N): CA 56.445 56.445 56.027 0.418 RESID 247 (N): CB 40.427 40.427 38.496 1.931 RESID 247 (N): H 8.973 8.973 7.868 1.105 RESID 248 (A): N 124.315 124.315 121.574 2.741 RESID 248 (A): HA 3.865 3.865 4.273 -0.408 RESID 248 (A): C 180.895 180.895 179.786 1.109 RESID 248 (A): CA 55.902 55.902 54.927 0.975 RESID 248 (A): CB 18.237 18.237 18.506 -0.269 RESID 248 (A): H 8.393 8.393 8.372 0.021 RESID 249 (V): N 120.298 120.298 119.619 0.679 RESID 249 (V): HA 3.583 3.583 3.647 -0.064 RESID 249 (V): C 179.533 179.533 177.986 1.547 RESID 249 (V): CA 66.708 66.708 65.913 0.795 RESID 249 (V): CB 31.434 31.434 31.747 -0.313 RESID 249 (V): H 8.168 8.168 7.653 0.515 RESID 250 (R): N 116.524 116.524 115.893 0.631 RESID 250 (R): HA 4.278 4.278 4.052 0.226 RESID 250 (R): C 176.257 176.257 177.273 -1.016 RESID 250 (R): CA 58.005 58.005 58.154 -0.149 RESID 250 (R): CB 28.896 28.896 29.732 -0.836 RESID 250 (R): H 7.570 7.570 7.662 -0.092 RESID 251 (H): N 115.958 115.958 116.944 -0.986 RESID 251 (H): HA 4.495 4.495 4.639 -0.144 RESID 251 (H): C 173.281 173.281 175.727 -2.446 RESID 251 (H): CA 56.690 56.690 56.918 -0.228 RESID 251 (H): CB 28.790 28.790 30.308 -1.518 RESID 251 (H): H 7.196 7.196 7.651 -0.455 RESID 252 (T): N 118.184 118.184 119.452 -1.268 RESID 252 (T): HA 4.519 4.519 4.154 0.365 RESID 252 (T): CA 60.772 60.772 63.365 -2.593 RESID 252 (T): CB 70.092 70.092 68.527 1.565 RESID 252 (T): H 7.467 7.467 7.938 -0.471 N HA C CA CB H RESID 113 (N): 6.490 0.316 0.390 -0.832 0.357 0.302 RESID 114 (L): 1.450 0.243 0.667 0.333 1.570 0.200 RESID 115 (T): 4.003 -0.067 ----- 2.377 -1.869 0.901 RESID 116 (P): ----- -0.056 0.301 0.493 -0.100 ----- RESID 117 (E): -0.540 -0.111 0.194 0.679 0.069 -0.226 RESID 118 (E): 0.528 -0.038 -0.616 -0.417 2.154 0.101 RESID 119 (K): -1.850 -0.432 -1.122 1.107 0.506 0.439 RESID 120 (F): -2.679 0.283 2.141 -0.284 -0.398 -0.027 RESID 121 (E): 1.469 0.025 -0.515 0.870 0.433 -0.241 RESID 122 (V): -3.130 -0.272 0.311 0.628 0.666 -0.296 RESID 123 (F): -1.271 -0.255 1.388 0.971 1.226 0.303 RESID 124 (G): 2.190 ----- -0.325 1.227 ----- 0.527 RESID 125 (D): 4.846 0.215 1.155 -0.803 1.281 -0.324 RESID 126 (F): 1.283 -0.222 -0.839 0.759 -1.488 -0.214 RESID 127 (D): -3.136 -0.111 ----- -1.348 -0.302 -0.693 RESID 128 (P): ----- 0.634 0.267 0.853 2.354 ----- RESID 129 (D): 0.219 0.169 -0.588 0.210 0.208 -0.510 RESID 130 (Q): -1.881 -0.200 ----- -0.784 -0.905 -1.615 RESID 131 (Y): -1.585 0.573 -1.023 -1.542 3.703 -0.180 RESID 132 (E): 0.861 0.012 0.374 1.400 0.966 -0.419 RESID 133 (E): -0.943 -0.038 -1.252 0.405 -0.624 0.954 RESID 134 (E): 1.624 -0.114 -0.326 0.119 0.062 -0.602 RESID 135 (V): -0.953 0.772 0.173 0.563 0.465 1.007 RESID 136 (R): -0.213 0.078 ----- 1.541 0.501 -0.485 RESID 137 (E): 1.053 -0.343 -0.291 0.958 0.378 1.008 RESID 138 (R): -3.252 -0.389 ----- 0.100 -0.128 -0.190 RESID 139 (W): 4.745 -0.767 -0.835 1.093 1.911 0.844 RESID 140 (G): 0.538 ----- -1.451 -0.274 ----- 0.426 RESID 141 (N): 0.306 0.171 1.520 -0.526 -1.154 -0.113 RESID 142 (T): -2.625 0.252 0.386 -0.678 2.815 0.006 RESID 143 (D): 0.715 0.054 1.224 1.162 0.288 0.250 RESID 144 (A): -2.427 0.282 -0.298 0.842 0.310 0.508 RESID 145 (Y): -1.961 0.066 0.106 1.399 1.867 0.347 RESID 146 (R): 1.557 0.091 1.113 0.487 0.180 0.113 RESID 147 (Q): 0.569 0.009 0.340 0.874 0.453 1.084 RESID 148 (S): -0.407 0.433 1.781 0.413 0.328 0.520 RESID 149 (K): 1.419 0.045 ----- -0.393 -0.590 0.619 RESID 150 (E): 0.402 0.013 1.095 0.268 0.413 -0.277 RESID 151 (K): -0.452 -0.446 -0.016 1.448 -0.324 0.840 RESID 152 (T): -7.407 -1.278 0.847 -0.299 2.032 -0.138 RESID 153 (A): -1.811 -0.023 0.155 0.360 0.652 -0.688 RESID 154 (S): -3.569 -0.022 0.965 1.025 0.361 -0.433 RESID 155 (Y): -1.067 0.851 1.198 -4.742 -1.609 -0.349 RESID 156 (T): 3.135 0.187 0.058 0.666 0.373 2.052 RESID 157 (K): -0.239 -0.314 -1.675 0.986 0.326 0.272 RESID 158 (E): -3.150 -0.052 0.770 0.332 0.576 -0.388 RESID 159 (D): -1.377 -0.054 -1.395 0.742 0.919 -0.398 RESID 160 (W): -3.797 0.003 -0.127 1.221 0.116 0.028 RESID 161 (Q): -1.133 0.015 -1.271 -0.783 0.513 -0.417 RESID 162 (R): 1.950 -0.204 -0.356 1.621 -0.655 -0.560 RESID 163 (I): -0.760 -0.578 0.796 1.761 0.592 0.557 RESID 164 (Q): 2.716 0.093 -0.280 -0.660 0.870 0.057 RESID 165 (D): 4.318 0.107 1.935 0.376 -0.053 0.939 RESID 166 (E): -0.553 -0.106 1.533 0.399 -0.094 0.951 RESID 167 (A): 1.455 0.203 1.098 0.184 -0.286 -0.097 RESID 168 (D): 0.850 0.116 -0.270 0.503 -0.418 0.430 RESID 169 (E): 0.748 0.081 0.353 0.112 -0.622 0.494 RESID 170 (L): 2.483 0.032 0.733 0.126 0.087 0.352 RESID 171 (T): 6.240 0.168 -1.130 2.564 0.049 1.365 RESID 172 (R): -2.737 -0.102 0.686 1.584 0.941 0.533 RESID 173 (R): 1.109 -0.094 -3.235 0.479 1.170 0.272 RESID 174 (F): -1.599 0.038 -0.171 1.861 2.076 0.127 RESID 175 (V): 0.219 -0.272 -1.224 1.634 1.016 0.167 RESID 176 (A): -2.255 0.181 1.662 0.000 -0.464 -0.350 RESID 177 (L): 3.726 0.061 -0.250 1.038 0.146 -0.484 RESID 178 (M): 0.368 -0.313 2.444 0.900 1.482 0.614 RESID 179 (D): 0.997 -0.094 0.195 0.474 -0.088 1.081 RESID 180 (A): 0.291 0.029 -0.113 0.069 0.312 0.045 RESID 181 (G): 0.879 ----- 0.840 0.458 ----- 0.465 RESID 182 (E): -1.591 0.050 ----- 0.692 -1.026 -0.078 RESID 183 (P): ----- 0.221 0.525 -0.389 0.750 ----- RESID 184 (A): 2.685 -0.152 -3.798 0.173 1.283 0.473 RESID 185 (D): -7.770 -0.056 1.001 -1.661 -1.210 -0.857 RESID 186 (S): -1.963 -0.089 -1.108 0.312 1.103 0.368 RESID 187 (E): -3.534 -0.289 -0.569 -0.149 0.057 0.149 RESID 188 (G): -3.940 ----- 1.301 0.108 ----- 0.618 RESID 189 (A): 1.348 0.103 0.145 0.807 0.001 -0.041 RESID 190 (M): 0.203 -0.112 0.661 2.002 1.342 -0.048 RESID 191 (D): -0.668 -0.042 -0.058 -0.476 -1.263 0.426 RESID 192 (A): 0.886 -0.303 -0.553 0.504 -1.836 0.006 RESID 193 (A): -0.686 -0.013 0.069 0.382 0.007 0.628 RESID 194 (E): 3.282 0.372 0.241 -0.276 -1.363 0.732 RESID 195 (D): 1.189 0.001 1.550 -0.088 -0.956 0.150 RESID 196 (H): 3.786 0.034 0.780 2.566 1.095 0.239 RESID 197 (R): 3.476 -0.029 0.225 0.916 0.504 -0.287 RESID 198 (Q): -1.676 -0.129 0.340 -0.013 -0.258 0.536 RESID 199 (G): 0.476 ----- -0.666 0.364 ----- 0.206 RESID 200 (I): 1.391 -0.363 1.956 4.327 -0.329 -0.336 RESID 201 (A): -3.483 0.977 0.614 -1.868 -0.329 -0.523 RESID 202 (R): -1.343 -0.112 -0.457 -0.320 1.084 -0.172 RESID 203 (N): -3.305 -0.051 3.978 -1.807 2.055 0.154 RESID 204 (H): 3.855 0.045 -3.669 1.807 -0.199 1.065 RESID 205 (Y): -3.721 -0.295 -0.533 -2.635 -0.092 -0.831 RESID 206 (D): -2.314 -0.308 1.367 2.343 0.170 2.024 RESID 207 (C): 4.843 0.370 -2.912 -2.024 -0.947 -0.105 RESID 208 (G): -1.492 ----- -0.904 0.180 ----- 0.211 RESID 209 (Y): -3.469 -0.156 -0.087 4.091 0.041 -0.599 RESID 210 (E): 0.605 0.050 -0.034 1.040 -0.185 -0.001 RESID 211 (M): 1.087 0.064 -0.113 0.020 0.196 -0.094 RESID 212 (H): 1.149 -0.041 0.124 0.096 3.442 0.244 RESID 213 (T): -4.130 -0.225 -0.059 -0.243 -0.362 0.605 RESID 214 (C): -0.162 -0.087 0.628 -1.880 9.981 -0.318 RESID 215 (L): 2.416 -0.677 -2.205 0.341 0.643 0.004 RESID 216 (G): -4.300 ----- -1.510 0.498 ----- 0.346 RESID 217 (E): -4.318 -0.374 1.391 1.188 -1.016 -0.142 RESID 218 (M): 5.685 -0.452 1.817 0.373 -0.800 0.130 RESID 219 (Y): -1.697 -0.178 -1.866 -3.297 -2.336 -0.187 RESID 220 (V): -4.729 -0.314 -0.134 -1.227 2.253 -0.811 RESID 221 (S): -0.759 -0.084 0.232 -0.148 -0.243 0.401 RESID 222 (D): 3.296 0.118 0.518 -0.621 -1.875 0.989 RESID 223 (E): 1.350 0.221 -0.375 -0.171 -0.294 -0.170 RESID 224 (R): -0.589 -0.068 2.486 -0.293 1.282 -0.094 RESID 225 (F): -2.850 -0.159 0.460 0.783 0.792 -0.209 RESID 226 (T): -0.083 -0.209 -0.372 -0.228 0.098 0.446 RESID 227 (R): -5.193 -0.083 0.383 0.596 0.615 -0.372 RESID 228 (N): -0.479 0.116 0.770 -0.068 -0.290 -0.451 RESID 229 (I): 3.660 0.008 0.816 0.779 1.076 0.402 RESID 230 (D): -1.551 0.090 -0.482 0.165 -1.738 0.153 RESID 231 (A): 1.316 0.086 1.150 0.349 0.268 -0.485 RESID 232 (A): -3.144 -0.044 1.293 0.878 -0.205 -0.400 RESID 233 (K): 0.884 -0.067 ----- 0.477 2.452 -1.078 RESID 234 (P): ----- -0.293 -0.296 0.860 -0.328 ----- RESID 235 (G): 1.027 ----- -1.182 -0.248 ----- 0.169 RESID 236 (L): 6.050 0.147 -0.902 0.073 0.447 0.702 RESID 237 (A): 4.789 -0.288 -0.282 1.514 0.212 2.450 RESID 238 (A): -3.502 -0.274 -0.340 -0.040 -0.775 0.485 RESID 239 (Y): 0.753 -0.233 0.246 0.617 1.063 -0.329 RESID 240 (M): -1.041 -0.945 -0.042 0.996 0.815 0.434 RESID 241 (R): -2.934 -0.430 0.221 1.068 -1.676 0.753 RESID 242 (D): 1.244 -0.190 0.749 0.529 0.142 0.210 RESID 243 (A): 4.179 0.275 -0.098 0.368 0.670 1.341 RESID 244 (I): 1.693 -0.097 1.989 0.821 -0.101 0.670 RESID 245 (L): -0.633 0.134 0.588 0.786 0.224 -0.062 RESID 246 (A): 0.777 0.206 1.457 0.059 -1.037 -0.360 RESID 247 (N): -0.475 0.120 -0.151 0.418 1.931 1.105 RESID 248 (A): 2.741 -0.408 1.109 0.975 -0.269 0.021 RESID 249 (V): 0.679 -0.064 1.547 0.795 -0.313 0.515 RESID 250 (R): 0.631 0.226 -1.016 -0.149 -0.836 -0.092 RESID 251 (H): -0.986 -0.144 -2.446 -0.228 -1.518 -0.455 RESID 252 (T): -1.268 0.365 ----- -2.593 1.565 -0.471 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 137 Average Difference: 0.047 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 149 Average Difference: 0.029 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 132 Average Difference: -0.118 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 141 Average Difference: -0.330 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 133 Average Difference: -0.316 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 137 Average Difference: -0.166 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 112 (I): N 121.382 121.382 121.292 0.090 RESID 112 (I): HA 4.297 4.297 3.524 0.773 RESID 112 (I): C 176.222 176.222 176.397 -0.175 RESID 112 (I): CA 62.092 62.092 63.787 -1.695 RESID 112 (I): CB 38.688 38.688 37.488 1.200 RESID 112 (I): H 9.698 9.698 8.175 1.523 RESID 113 (N): N 124.163 124.163 117.952 6.211 RESID 113 (N): HA 4.811 4.811 4.468 0.343 RESID 113 (N): C 174.382 174.382 173.884 0.498 RESID 113 (N): CA 53.159 53.159 53.956 -0.797 RESID 113 (N): CB 37.067 37.067 37.269 -0.202 RESID 113 (N): H 8.908 8.908 8.540 0.368 RESID 114 (L): N 120.054 120.054 118.012 2.042 RESID 114 (L): HA 4.970 4.970 4.726 0.244 RESID 114 (L): C 177.083 177.083 176.602 0.481 RESID 114 (L): CA 53.357 53.357 53.493 -0.136 RESID 114 (L): CB 46.644 46.644 44.207 2.437 RESID 114 (L): H 7.755 7.755 7.545 0.210 RESID 115 (T): N 114.182 114.182 109.927 4.255 RESID 115 (T): HA 4.646 4.646 4.679 -0.033 RESID 115 (T): CA 60.734 60.734 58.934 1.800 RESID 115 (T): CB 67.912 67.912 69.423 -1.511 RESID 115 (T): H 9.290 9.290 8.105 1.185 RESID 116 (P): HA 4.127 4.127 4.076 0.051 RESID 116 (P): C 179.374 179.374 178.555 0.819 RESID 116 (P): CA 66.457 66.457 66.152 0.305 RESID 116 (P): CB 31.684 31.684 31.611 0.073 RESID 117 (E): N 117.008 117.008 116.429 0.579 RESID 117 (E): HA 4.114 4.114 4.228 -0.114 RESID 117 (E): C 179.571 179.571 178.992 0.579 RESID 117 (E): CA 60.454 60.454 59.600 0.854 RESID 117 (E): CB 28.894 28.894 28.356 0.538 RESID 117 (E): H 8.758 8.758 9.026 -0.268 RESID 118 (E): N 120.832 120.832 121.603 -0.771 RESID 118 (E): HA 4.057 4.057 4.154 -0.097 RESID 118 (E): C 178.541 178.541 179.194 -0.653 RESID 118 (E): CA 58.898 58.898 59.146 -0.248 RESID 118 (E): CB 31.761 31.761 29.672 2.089 RESID 118 (E): H 7.787 7.787 7.760 0.027 RESID 119 (K): N 117.729 117.729 119.296 -1.567 RESID 119 (K): HA 3.849 3.849 4.234 -0.385 RESID 119 (K): C 178.013 178.013 179.101 -1.088 RESID 119 (K): CA 60.624 60.624 59.609 1.015 RESID 119 (K): CB 32.538 32.538 32.235 0.303 RESID 119 (K): H 8.802 8.802 8.777 0.025 RESID 120 (F): N 117.996 117.996 121.217 -3.221 RESID 120 (F): HA 4.629 4.629 4.773 -0.144 RESID 120 (F): C 178.739 178.739 177.607 1.132 RESID 120 (F): CA 60.474 60.474 59.775 0.699 RESID 120 (F): CB 38.940 38.940 39.472 -0.532 RESID 120 (F): H 7.942 7.942 7.879 0.063 RESID 121 (E): N 119.499 119.499 118.213 1.286 RESID 121 (E): HA 3.782 3.782 3.897 -0.115 RESID 121 (E): C 177.281 177.281 177.722 -0.441 RESID 121 (E): CA 59.438 59.438 58.715 0.723 RESID 121 (E): CB 29.843 29.843 29.701 0.142 RESID 121 (E): H 7.899 7.899 8.075 -0.176 RESID 122 (V): N 115.132 115.132 116.537 -1.405 RESID 122 (V): HA 3.708 3.708 4.275 -0.567 RESID 122 (V): C 177.123 177.123 177.031 0.092 RESID 122 (V): CA 65.126 65.126 63.933 1.193 RESID 122 (V): CB 33.312 33.312 32.928 0.384 RESID 122 (V): H 7.658 7.658 7.983 -0.325 RESID 123 (F): N 114.752 114.752 116.511 -1.759 RESID 123 (F): HA 4.553 4.553 4.625 -0.072 RESID 123 (F): C 177.798 177.798 176.699 1.099 RESID 123 (F): CA 58.306 58.306 59.039 -0.733 RESID 123 (F): CB 41.041 41.041 40.617 0.424 RESID 123 (F): H 8.702 8.702 8.488 0.214 RESID 124 (G): N 112.030 112.030 107.965 4.065 RESID 124 (G): C 174.102 174.102 174.351 -0.249 RESID 124 (G): CA 46.362 46.362 44.875 1.487 RESID 124 (G): H 8.048 8.048 8.140 -0.092 RESID 125 (D): N 124.486 124.486 124.414 0.072 RESID 125 (D): HA 4.609 4.609 4.842 -0.233 RESID 125 (D): C 175.962 175.962 174.759 1.203 RESID 125 (D): CA 54.791 54.791 53.725 1.066 RESID 125 (D): CB 40.793 40.793 39.174 1.619 RESID 125 (D): H 8.640 8.640 8.699 -0.059 RESID 126 (F): N 121.546 121.546 122.732 -1.186 RESID 126 (F): HA 4.396 4.396 4.753 -0.357 RESID 126 (F): C 173.028 173.028 174.053 -1.025 RESID 126 (F): CA 57.772 57.772 56.236 1.536 RESID 126 (F): CB 40.010 40.010 40.903 -0.893 RESID 126 (F): H 7.591 7.591 7.776 -0.185 RESID 127 (D): N 124.320 124.320 128.172 -3.852 RESID 127 (D): HA 4.693 4.693 4.660 0.033 RESID 127 (D): CA 48.616 48.616 54.741 -6.125 RESID 127 (D): CB 41.572 41.572 41.269 0.303 RESID 127 (D): H 7.679 7.679 8.645 -0.966 RESID 128 (P): HA 4.520 4.520 3.769 0.751 RESID 128 (P): C 177.155 177.155 178.081 -0.926 RESID 128 (P): CA 65.079 65.079 65.243 -0.164 RESID 128 (P): CB 34.242 34.242 31.984 2.258 RESID 129 (D): N 115.890 115.890 118.468 -2.578 RESID 129 (D): HA 4.374 4.374 4.372 0.002 RESID 129 (D): C 178.339 178.339 178.062 0.277 RESID 129 (D): CA 56.480 56.480 57.260 -0.780 RESID 129 (D): CB 39.995 39.995 40.173 -0.178 RESID 129 (D): H 7.615 7.615 8.650 -1.035 RESID 130 (Q): N 118.538 118.538 116.603 1.935 RESID 130 (Q): HA 3.877 3.877 4.116 -0.239 RESID 130 (Q): CA 57.502 57.502 58.592 -1.090 RESID 130 (Q): CB 28.121 28.121 28.531 -0.410 RESID 130 (Q): H 7.154 7.154 8.864 -1.710 RESID 131 (Y): N 115.911 115.911 117.444 -1.533 RESID 131 (Y): HA 4.952 4.952 4.267 0.685 RESID 131 (Y): C 175.160 175.160 177.917 -2.757 RESID 131 (Y): CA 56.457 56.457 60.245 -3.788 RESID 131 (Y): CB 40.053 40.053 38.052 2.001 RESID 131 (Y): H 7.611 7.611 7.921 -0.310 RESID 132 (E): N 120.510 120.510 120.707 -0.197 RESID 132 (E): HA 3.938 3.938 3.981 -0.043 RESID 132 (E): C 178.404 178.404 178.448 -0.044 RESID 132 (E): CA 60.506 60.506 59.671 0.835 RESID 132 (E): CB 29.956 29.956 29.399 0.556 RESID 132 (E): H 7.159 7.159 7.913 -0.754 RESID 133 (E): N 118.442 118.442 118.739 -0.297 RESID 133 (E): HA 3.964 3.964 4.040 -0.076 RESID 133 (E): C 177.825 177.825 178.949 -1.124 RESID 133 (E): CA 59.421 59.421 59.205 0.216 RESID 133 (E): CB 28.626 28.626 28.955 -0.329 RESID 133 (E): H 8.608 8.608 8.310 0.298 RESID 134 (E): N 122.120 122.120 119.755 2.365 RESID 134 (E): HA 3.952 3.952 4.251 -0.299 RESID 134 (E): C 177.954 177.954 178.221 -0.267 RESID 134 (E): CA 59.057 59.057 58.864 0.193 RESID 134 (E): CB 28.796 28.796 29.901 -1.105 RESID 134 (E): H 7.857 7.857 7.941 -0.084 RESID 135 (V): N 118.460 118.460 120.385 -1.925 RESID 135 (V): HA 3.947 3.947 4.125 -0.178 RESID 135 (V): C 177.808 177.808 178.075 -0.267 RESID 135 (V): CA 65.765 65.765 65.950 -0.185 RESID 135 (V): CB 31.333 31.333 31.514 -0.181 RESID 135 (V): H 8.369 8.369 7.539 0.830 RESID 136 (R): N 118.317 118.317 119.900 -1.583 RESID 136 (R): HA 4.027 4.027 3.882 0.145 RESID 136 (R): CA 59.477 59.477 59.839 -0.362 RESID 136 (R): CB 30.067 30.067 29.997 0.070 RESID 136 (R): H 7.629 7.629 8.420 -0.791 RESID 137 (E): N 120.331 120.331 117.757 2.574 RESID 137 (E): HA 3.747 3.747 4.207 -0.460 RESID 137 (E): C 178.540 178.540 177.919 0.621 RESID 137 (E): CA 59.310 59.310 58.261 1.049 RESID 137 (E): CB 29.509 29.509 29.635 -0.126 RESID 137 (E): H 8.482 8.482 8.000 0.482 RESID 138 (R): N 115.408 115.408 119.819 -4.411 RESID 138 (R): HA 3.581 3.581 4.272 -0.691 RESID 138 (R): CA 58.661 58.661 58.282 0.378 RESID 138 (R): CB 29.937 29.937 30.904 -0.966 RESID 138 (R): H 8.169 8.169 7.771 0.398 RESID 139 (W): N 120.809 120.809 115.549 5.260 RESID 139 (W): HA 4.111 4.111 4.928 -0.817 RESID 139 (W): C 176.885 176.885 176.458 0.427 RESID 139 (W): CA 58.168 58.168 56.887 1.281 RESID 139 (W): CB 31.739 31.739 30.502 1.237 RESID 139 (W): H 7.658 7.658 8.396 -0.738 RESID 140 (G): N 111.272 111.272 111.656 -0.384 RESID 140 (G): C 173.306 173.306 174.333 -1.027 RESID 140 (G): CA 46.476 46.476 45.592 0.884 RESID 140 (G): H 7.665 7.665 7.379 0.286 RESID 141 (N): N 115.822 115.822 116.540 -0.718 RESID 141 (N): HA 5.053 5.053 4.688 0.365 RESID 141 (N): C 175.911 175.911 174.813 1.098 RESID 141 (N): CA 52.254 52.254 52.382 -0.128 RESID 141 (N): CB 38.247 38.247 39.631 -1.384 RESID 141 (N): H 8.319 8.319 7.768 0.551 RESID 142 (T): N 109.991 109.991 113.144 -3.153 RESID 142 (T): HA 4.735 4.735 4.292 0.443 RESID 142 (T): C 175.718 175.718 174.898 0.820 RESID 142 (T): CA 61.005 61.005 61.007 -0.002 RESID 142 (T): CB 73.005 73.005 69.919 3.086 RESID 142 (T): H 7.936 7.936 7.130 0.806 RESID 143 (D): N 124.210 124.210 122.367 1.843 RESID 143 (D): HA 4.519 4.519 4.514 0.005 RESID 143 (D): C 178.341 178.341 178.023 0.318 RESID 143 (D): CA 57.445 57.445 55.122 2.323 RESID 143 (D): CB 40.250 40.250 40.512 -0.262 RESID 143 (D): H 9.115 9.115 8.490 0.625 RESID 144 (A): N 121.107 121.107 122.860 -1.753 RESID 144 (A): HA 3.860 3.860 3.878 -0.018 RESID 144 (A): C 178.825 178.825 178.376 0.449 RESID 144 (A): CA 54.980 54.980 54.414 0.566 RESID 144 (A): CB 18.055 18.055 17.698 0.357 RESID 144 (A): H 8.303 8.303 8.149 0.154 RESID 145 (Y): N 117.321 117.321 119.074 -1.753 RESID 145 (Y): HA 4.206 4.206 3.844 0.362 RESID 145 (Y): C 177.475 177.475 177.203 0.272 RESID 145 (Y): CA 62.440 62.440 60.955 1.485 RESID 145 (Y): CB 40.172 40.172 38.154 2.018 RESID 145 (Y): H 8.063 8.063 7.555 0.508 RESID 146 (R): N 119.816 119.816 118.798 1.018 RESID 146 (R): HA 3.909 3.909 3.817 0.092 RESID 146 (R): C 179.507 179.507 177.974 1.533 RESID 146 (R): CA 60.249 60.249 60.393 -0.144 RESID 146 (R): CB 30.035 30.035 29.864 0.171 RESID 146 (R): H 7.935 7.935 8.094 -0.159 RESID 147 (Q): N 118.389 118.389 117.146 1.243 RESID 147 (Q): HA 4.099 4.099 4.012 0.087 RESID 147 (Q): C 178.835 178.835 178.539 0.296 RESID 147 (Q): CA 59.207 59.207 59.089 0.118 RESID 147 (Q): CB 28.656 28.656 27.791 0.865 RESID 147 (Q): H 8.857 8.857 8.065 0.792 RESID 148 (S): N 115.484 115.484 115.622 -0.138 RESID 148 (S): HA 4.913 4.913 4.249 0.664 RESID 148 (S): C 177.897 177.897 176.103 1.794 RESID 148 (S): CA 61.479 61.479 61.237 0.242 RESID 148 (S): CB 63.374 63.374 62.837 0.537 RESID 148 (S): H 8.564 8.564 7.880 0.684 RESID 149 (K): N 122.355 122.355 121.543 0.812 RESID 149 (K): HA 3.951 3.951 3.855 0.096 RESID 149 (K): CA 58.368 58.368 59.387 -1.019 RESID 149 (K): CB 31.243 31.243 32.313 -1.070 RESID 149 (K): H 8.328 8.328 7.600 0.728 RESID 150 (E): N 117.410 117.410 117.811 -0.401 RESID 150 (E): HA 4.071 4.071 4.032 0.039 RESID 150 (E): C 178.835 178.835 178.886 -0.051 RESID 150 (E): CA 58.791 58.791 59.122 -0.331 RESID 150 (E): CB 29.768 29.768 29.776 -0.008 RESID 150 (E): H 7.364 7.364 7.698 -0.334 RESID 151 (K): N 119.018 119.018 115.423 3.595 RESID 151 (K): HA 3.851 3.851 4.350 -0.499 RESID 151 (K): C 178.753 178.753 178.715 0.038 RESID 151 (K): CA 59.454 59.454 58.296 1.158 RESID 151 (K): CB 33.102 33.102 33.062 0.040 RESID 151 (K): H 8.331 8.331 7.460 0.871 RESID 152 (T): N 105.346 105.346 111.458 -6.112 RESID 152 (T): HA 2.723 2.723 3.627 -0.904 RESID 152 (T): C 177.232 177.232 175.631 1.601 RESID 152 (T): CA 63.005 63.005 63.535 -0.530 RESID 152 (T): CB 70.232 70.232 68.420 1.812 RESID 152 (T): H 8.292 8.292 8.272 0.020 RESID 153 (A): N 123.929 123.929 125.469 -1.540 RESID 153 (A): HA 4.179 4.179 4.084 0.095 RESID 153 (A): C 178.773 178.773 178.574 0.199 RESID 153 (A): CA 55.167 55.167 54.738 0.429 RESID 153 (A): CB 18.583 18.583 18.059 0.524 RESID 153 (A): H 7.126 7.126 7.681 -0.555 RESID 154 (S): N 108.332 108.332 112.532 -4.200 RESID 154 (S): HA 4.620 4.620 4.575 0.045 RESID 154 (S): C 174.986 174.986 174.535 0.451 RESID 154 (S): CA 57.658 57.658 56.767 0.891 RESID 154 (S): CB 63.980 63.980 63.715 0.265 RESID 154 (S): H 7.540 7.540 8.021 -0.481 RESID 155 (Y): N 121.672 121.672 121.526 0.146 RESID 155 (Y): HA 5.090 5.090 4.220 0.870 RESID 155 (Y): C 177.896 177.896 176.249 1.647 RESID 155 (Y): CA 54.515 54.515 59.126 -4.611 RESID 155 (Y): CB 36.615 36.615 38.541 -1.926 RESID 155 (Y): H 7.296 7.296 7.616 -0.320 RESID 156 (T): N 115.893 115.893 113.436 2.457 RESID 156 (T): HA 4.886 4.886 4.855 0.031 RESID 156 (T): C 175.990 175.990 175.775 0.215 RESID 156 (T): CA 60.033 60.033 58.943 1.090 RESID 156 (T): CB 72.192 72.192 71.874 0.318 RESID 156 (T): H 9.791 9.791 7.812 1.979 RESID 157 (K): N 121.169 121.169 119.960 1.209 RESID 157 (K): HA 3.959 3.959 4.212 -0.253 RESID 157 (K): C 177.139 177.139 178.731 -1.592 RESID 157 (K): CA 61.705 61.705 59.998 1.707 RESID 157 (K): CB 32.128 32.128 31.746 0.382 RESID 157 (K): H 9.313 9.313 9.127 0.186 RESID 158 (E): N 115.594 115.594 118.759 -3.165 RESID 158 (E): HA 3.995 3.995 3.984 0.011 RESID 158 (E): C 179.493 179.493 178.401 1.092 RESID 158 (E): CA 59.877 59.877 58.932 0.945 RESID 158 (E): CB 29.083 29.083 28.775 0.308 RESID 158 (E): H 8.413 8.413 8.615 -0.202 RESID 159 (D): N 119.337 119.337 121.042 -1.705 RESID 159 (D): HA 4.163 4.163 4.132 0.031 RESID 159 (D): C 177.065 177.065 178.154 -1.089 RESID 159 (D): CA 57.308 57.308 56.594 0.713 RESID 159 (D): CB 40.667 40.667 40.086 0.581 RESID 159 (D): H 7.329 7.329 7.630 -0.301 RESID 160 (W): N 117.384 117.384 119.744 -2.360 RESID 160 (W): HA 4.391 4.391 4.236 0.155 RESID 160 (W): C 178.357 178.357 178.617 -0.260 RESID 160 (W): CA 60.353 60.353 59.029 1.324 RESID 160 (W): CB 29.756 29.756 29.357 0.399 RESID 160 (W): H 7.872 7.872 7.642 0.230 RESID 161 (Q): N 118.338 118.338 119.025 -0.687 RESID 161 (Q): HA 3.833 3.833 3.946 -0.113 RESID 161 (Q): C 177.066 177.066 178.192 -1.126 RESID 161 (Q): CA 58.493 58.493 58.325 0.168 RESID 161 (Q): CB 29.093 29.093 28.047 1.046 RESID 161 (Q): H 8.823 8.823 8.664 0.159 RESID 162 (R): N 120.833 120.833 119.266 1.567 RESID 162 (R): HA 4.050 4.050 4.260 -0.210 RESID 162 (R): C 178.447 178.447 178.210 0.237 RESID 162 (R): CA 59.725 59.725 58.121 1.604 RESID 162 (R): CB 28.898 28.898 29.332 -0.434 RESID 162 (R): H 7.662 7.662 7.840 -0.178 RESID 163 (I): N 119.478 119.478 119.013 0.465 RESID 163 (I): HA 3.282 3.282 3.772 -0.490 RESID 163 (I): C 178.936 178.936 178.092 0.844 RESID 163 (I): CA 65.831 65.831 64.483 1.348 RESID 163 (I): CB 38.371 38.371 37.713 0.658 RESID 163 (I): H 8.009 8.009 7.261 0.748 RESID 164 (Q): N 122.219 122.219 119.197 3.022 RESID 164 (Q): HA 4.017 4.017 3.941 0.076 RESID 164 (Q): C 178.019 178.019 177.762 0.257 RESID 164 (Q): CA 58.242 58.242 59.358 -1.116 RESID 164 (Q): CB 28.576 28.576 28.538 0.038 RESID 164 (Q): H 8.441 8.441 7.598 0.843 RESID 165 (D): N 121.480 121.480 118.914 2.566 RESID 165 (D): HA 4.373 4.373 4.511 -0.139 RESID 165 (D): C 180.142 180.142 178.594 1.548 RESID 165 (D): CA 57.720 57.720 56.826 0.894 RESID 165 (D): CB 39.564 39.564 39.662 -0.098 RESID 165 (D): H 8.843 8.843 7.822 1.021 RESID 166 (E): N 120.939 120.939 119.224 1.715 RESID 166 (E): HA 3.962 3.962 4.123 -0.161 RESID 166 (E): C 180.021 180.021 178.745 1.276 RESID 166 (E): CA 59.354 59.354 58.855 0.499 RESID 166 (E): CB 29.524 29.524 29.221 0.303 RESID 166 (E): H 8.482 8.482 7.880 0.602 RESID 167 (A): N 123.816 123.816 123.144 0.672 RESID 167 (A): HA 4.206 4.206 3.975 0.231 RESID 167 (A): C 180.762 180.762 179.064 1.698 RESID 167 (A): CA 55.303 55.303 54.847 0.456 RESID 167 (A): CB 17.851 17.851 18.387 -0.535 RESID 167 (A): H 8.043 8.043 7.491 0.552 RESID 168 (D): N 120.367 120.367 119.761 0.606 RESID 168 (D): HA 4.409 4.409 4.290 0.119 RESID 168 (D): C 178.772 178.772 178.593 0.179 RESID 168 (D): CA 57.423 57.423 57.892 -0.469 RESID 168 (D): CB 40.268 40.268 40.495 -0.227 RESID 168 (D): H 8.937 8.937 8.658 0.279 RESID 169 (E): N 121.207 121.207 119.783 1.424 RESID 169 (E): HA 4.109 4.109 4.141 -0.032 RESID 169 (E): C 178.804 178.804 178.610 0.194 RESID 169 (E): CA 59.319 59.319 58.487 0.832 RESID 169 (E): CB 28.912 28.912 29.462 -0.549 RESID 169 (E): H 8.131 8.131 7.567 0.564 RESID 170 (L): N 120.798 120.798 119.473 1.325 RESID 170 (L): HA 4.108 4.108 4.017 0.091 RESID 170 (L): C 179.005 179.005 178.387 0.618 RESID 170 (L): CA 58.216 58.216 57.874 0.342 RESID 170 (L): CB 41.823 41.823 41.609 0.214 RESID 170 (L): H 7.716 7.716 7.383 0.333 RESID 171 (T): N 118.410 118.410 113.606 4.804 RESID 171 (T): HA 4.033 4.033 3.933 0.100 RESID 171 (T): C 175.722 175.722 176.926 -1.204 RESID 171 (T): CA 68.211 68.211 65.992 2.219 RESID 171 (T): CB 68.433 68.433 68.083 0.350 RESID 171 (T): H 8.787 8.787 8.002 0.785 RESID 172 (R): N 118.962 118.962 121.154 -2.192 RESID 172 (R): HA 3.889 3.889 3.957 -0.068 RESID 172 (R): C 179.615 179.615 179.024 0.591 RESID 172 (R): CA 60.412 60.412 58.790 1.622 RESID 172 (R): CB 30.117 30.117 28.977 1.140 RESID 172 (R): H 8.174 8.174 7.566 0.608 RESID 173 (R): N 120.525 120.525 119.772 0.753 RESID 173 (R): HA 4.016 4.016 4.070 -0.054 RESID 173 (R): C 175.625 175.625 178.627 -3.002 RESID 173 (R): CA 59.615 59.615 59.699 -0.084 RESID 173 (R): CB 30.725 30.725 30.227 0.498 RESID 173 (R): H 8.059 8.059 8.076 -0.017 RESID 174 (F): N 118.413 118.413 118.492 -0.079 RESID 174 (F): HA 4.304 4.304 4.264 0.040 RESID 174 (F): C 178.136 178.136 178.325 -0.189 RESID 174 (F): CA 63.652 63.652 61.619 2.033 RESID 174 (F): CB 40.569 40.569 38.490 2.079 RESID 174 (F): H 8.605 8.605 8.824 -0.219 RESID 175 (V): N 118.869 118.869 118.459 0.410 RESID 175 (V): HA 3.390 3.390 3.618 -0.228 RESID 175 (V): C 177.122 177.122 178.163 -1.041 RESID 175 (V): CA 67.391 67.391 66.103 1.288 RESID 175 (V): CB 31.778 31.778 31.312 0.466 RESID 175 (V): H 8.801 8.801 8.740 0.061 RESID 176 (A): N 120.263 120.263 122.947 -2.684 RESID 176 (A): HA 4.170 4.170 4.332 -0.162 RESID 176 (A): C 181.667 181.667 180.024 1.643 RESID 176 (A): CA 55.159 55.159 54.990 0.169 RESID 176 (A): CB 17.793 17.793 18.528 -0.735 RESID 176 (A): H 8.039 8.039 8.294 -0.255 RESID 177 (L): N 121.378 121.378 118.347 3.031 RESID 177 (L): HA 3.944 3.944 3.846 0.098 RESID 177 (L): C 178.692 178.692 179.389 -0.697 RESID 177 (L): CA 58.702 58.702 57.848 0.854 RESID 177 (L): CB 41.555 41.555 41.467 0.088 RESID 177 (L): H 7.651 7.651 8.241 -0.590 RESID 178 (M): N 118.605 118.605 117.740 0.865 RESID 178 (M): HA 3.560 3.560 3.680 -0.120 RESID 178 (M): C 181.525 181.525 178.367 3.158 RESID 178 (M): CA 59.768 59.768 58.888 0.881 RESID 178 (M): CB 33.574 33.574 32.076 1.498 RESID 178 (M): H 7.956 7.956 7.721 0.235 RESID 179 (D): N 121.234 121.234 119.162 2.072 RESID 179 (D): HA 4.373 4.373 4.318 0.055 RESID 179 (D): C 177.757 177.757 178.529 -0.772 RESID 179 (D): CA 57.006 57.006 56.919 0.087 RESID 179 (D): CB 39.984 39.984 40.557 -0.573 RESID 179 (D): H 9.035 9.035 7.819 1.216 RESID 180 (A): N 120.158 120.158 119.131 1.027 RESID 180 (A): HA 4.365 4.365 4.181 0.184 RESID 180 (A): C 177.950 177.950 178.217 -0.267 RESID 180 (A): CA 52.348 52.348 52.882 -0.534 RESID 180 (A): CB 19.179 19.179 19.305 -0.126 RESID 180 (A): H 7.683 7.683 7.568 0.115 RESID 181 (G): N 107.101 107.101 106.644 0.457 RESID 181 (G): C 175.669 175.669 174.295 1.374 RESID 181 (G): CA 45.541 45.541 44.751 0.790 RESID 181 (G): H 7.927 7.927 7.855 0.072 RESID 182 (E): N 120.004 120.004 120.497 -0.493 RESID 182 (E): HA 4.701 4.701 4.722 -0.021 RESID 182 (E): CA 54.247 54.247 53.054 1.193 RESID 182 (E): CB 28.670 28.670 29.845 -1.175 RESID 182 (E): H 7.912 7.912 7.687 0.225 RESID 183 (P): HA 4.728 4.728 4.503 0.225 RESID 183 (P): C 177.189 177.189 177.475 -0.286 RESID 183 (P): CA 62.636 62.636 63.172 -0.536 RESID 183 (P): CB 33.034 33.034 32.107 0.927 RESID 184 (A): N 125.010 125.010 123.248 1.762 RESID 184 (A): HA 3.396 3.396 3.502 -0.106 RESID 184 (A): C 173.398 173.398 177.399 -4.001 RESID 184 (A): CA 54.261 54.261 54.301 -0.040 RESID 184 (A): CB 19.285 19.285 18.308 0.977 RESID 184 (A): H 9.112 9.112 8.901 0.211 RESID 185 (D): N 106.988 106.988 115.025 -8.037 RESID 185 (D): HA 4.485 4.485 4.551 -0.066 RESID 185 (D): C 176.800 176.800 175.830 0.970 RESID 185 (D): CA 51.008 51.008 52.786 -1.778 RESID 185 (D): CB 39.468 39.468 40.929 -1.461 RESID 185 (D): H 7.375 7.375 8.378 -1.003 RESID 186 (S): N 113.365 113.365 116.017 -2.652 RESID 186 (S): HA 4.349 4.349 4.441 -0.092 RESID 186 (S): C 174.737 174.737 175.866 -1.129 RESID 186 (S): CA 57.828 57.828 57.184 0.644 RESID 186 (S): CB 65.878 65.878 64.903 0.975 RESID 186 (S): H 7.696 7.696 7.493 0.203 RESID 187 (E): N 121.843 121.843 125.690 -3.847 RESID 187 (E): HA 3.703 3.703 3.956 -0.253 RESID 187 (E): C 178.232 178.232 178.521 -0.289 RESID 187 (E): CA 60.728 60.728 60.312 0.416 RESID 187 (E): CB 29.327 29.327 29.480 -0.153 RESID 187 (E): H 9.078 9.078 8.966 0.112 RESID 188 (G): N 103.283 103.283 107.239 -3.956 RESID 188 (G): C 176.869 176.869 175.559 1.310 RESID 188 (G): CA 47.233 47.233 47.088 0.145 RESID 188 (G): H 8.692 8.692 8.110 0.582 RESID 189 (A): N 125.657 125.657 123.833 1.824 RESID 189 (A): HA 4.047 4.047 3.817 0.230 RESID 189 (A): C 179.581 179.581 178.953 0.628 RESID 189 (A): CA 55.451 55.451 54.542 0.909 RESID 189 (A): CB 18.294 18.294 18.357 -0.063 RESID 189 (A): H 7.713 7.713 7.770 -0.057 RESID 190 (M): N 117.427 117.427 119.292 -1.865 RESID 190 (M): HA 4.087 4.087 4.024 0.063 RESID 190 (M): C 178.703 178.703 177.577 1.126 RESID 190 (M): CA 60.533 60.533 58.802 1.731 RESID 190 (M): CB 33.787 33.787 32.836 0.951 RESID 190 (M): H 8.583 8.583 8.669 -0.086 RESID 191 (D): N 119.773 119.773 119.110 0.663 RESID 191 (D): HA 4.279 4.279 4.305 -0.026 RESID 191 (D): C 178.510 178.510 178.038 0.472 RESID 191 (D): CA 57.263 57.263 57.406 -0.143 RESID 191 (D): CB 39.160 39.160 39.960 -0.800 RESID 191 (D): H 8.834 8.834 8.378 0.456 RESID 192 (A): N 123.732 123.732 123.320 0.412 RESID 192 (A): HA 3.910 3.910 4.266 -0.356 RESID 192 (A): C 179.009 179.009 179.778 -0.769 RESID 192 (A): CA 55.401 55.401 54.859 0.542 RESID 192 (A): CB 15.776 15.776 17.889 -2.113 RESID 192 (A): H 7.540 7.540 7.487 0.053 RESID 193 (A): N 120.769 120.769 121.424 -0.655 RESID 193 (A): HA 4.354 4.354 4.343 0.011 RESID 193 (A): C 179.458 179.458 179.490 -0.032 RESID 193 (A): CA 55.620 55.620 55.217 0.403 RESID 193 (A): CB 18.502 18.502 18.535 -0.033 RESID 193 (A): H 8.440 8.440 8.233 0.207 RESID 194 (E): N 121.975 121.975 119.135 2.840 RESID 194 (E): HA 4.371 4.371 4.123 0.248 RESID 194 (E): C 178.606 178.606 178.489 0.117 RESID 194 (E): CA 58.904 58.904 59.164 -0.260 RESID 194 (E): CB 27.359 27.359 28.893 -1.534 RESID 194 (E): H 8.806 8.806 8.471 0.335 RESID 195 (D): N 121.176 121.176 119.595 1.581 RESID 195 (D): HA 4.426 4.426 4.385 0.041 RESID 195 (D): C 179.914 179.914 178.660 1.254 RESID 195 (D): CA 57.475 57.475 57.550 -0.075 RESID 195 (D): CB 39.683 39.683 40.581 -0.898 RESID 195 (D): H 8.250 8.250 8.603 -0.353 RESID 196 (H): N 124.831 124.831 120.725 4.106 RESID 196 (H): HA 4.143 4.143 4.189 -0.046 RESID 196 (H): C 177.773 177.773 176.846 0.927 RESID 196 (H): CA 61.599 61.599 58.840 2.759 RESID 196 (H): CB 31.552 31.552 30.561 0.991 RESID 196 (H): H 8.842 8.842 8.152 0.690 RESID 197 (R): N 123.018 123.018 119.697 3.321 RESID 197 (R): HA 3.004 3.004 2.930 0.074 RESID 197 (R): C 178.621 178.621 178.575 0.046 RESID 197 (R): CA 60.179 60.179 59.701 0.478 RESID 197 (R): CB 30.426 30.426 30.021 0.405 RESID 197 (R): H 8.325 8.325 8.536 -0.211 RESID 198 (Q): N 115.046 115.046 116.593 -1.547 RESID 198 (Q): HA 3.778 3.778 3.972 -0.194 RESID 198 (Q): C 178.999 178.999 178.765 0.234 RESID 198 (Q): CA 58.442 58.442 58.891 -0.449 RESID 198 (Q): CB 27.761 27.761 28.013 -0.252 RESID 198 (Q): H 8.371 8.371 7.994 0.377 RESID 199 (G): N 109.022 109.022 108.672 0.350 RESID 199 (G): C 175.396 175.396 176.000 -0.604 RESID 199 (G): CA 47.052 47.052 46.608 0.444 RESID 199 (G): H 8.185 8.185 7.796 0.389 RESID 200 (I): N 123.296 123.296 122.291 1.005 RESID 200 (I): HA 3.451 3.451 4.263 -0.812 RESID 200 (I): C 178.377 178.377 177.069 1.308 RESID 200 (I): CA 65.617 65.617 62.176 3.441 RESID 200 (I): CB 36.693 36.693 37.249 -0.556 RESID 200 (I): H 7.436 7.436 8.480 -1.044 RESID 201 (A): N 121.295 121.295 123.342 -2.047 RESID 201 (A): HA 4.565 4.565 3.982 0.583 RESID 201 (A): C 179.525 179.525 178.978 0.547 RESID 201 (A): CA 53.110 53.110 54.522 -1.412 RESID 201 (A): CB 18.074 18.074 18.742 -0.668 RESID 201 (A): H 7.746 7.746 7.631 0.115 RESID 202 (R): N 115.771 115.771 116.166 -0.395 RESID 202 (R): HA 3.889 3.889 4.080 -0.191 RESID 202 (R): C 178.002 178.002 177.787 0.215 RESID 202 (R): CA 58.396 58.396 58.174 0.222 RESID 202 (R): CB 31.285 31.285 30.417 0.868 RESID 202 (R): H 7.992 7.992 7.900 0.092 RESID 203 (N): N 112.255 112.255 113.529 -1.274 RESID 203 (N): HA 4.492 4.492 4.591 -0.099 RESID 203 (N): C 179.670 179.670 174.717 4.953 RESID 203 (N): CA 53.932 53.932 53.412 0.520 RESID 203 (N): CB 40.583 40.583 39.081 1.502 RESID 203 (N): H 7.780 7.780 7.591 0.189 RESID 204 (H): N 118.323 118.323 116.067 2.256 RESID 204 (H): HA 4.615 4.615 4.671 -0.056 RESID 204 (H): C 172.094 172.094 172.994 -0.900 RESID 204 (H): CA 59.189 59.189 57.824 1.365 RESID 204 (H): CB 32.953 32.953 33.392 -0.440 RESID 204 (H): H 8.599 8.599 7.373 1.226 RESID 205 (Y): N 111.784 111.784 114.226 -2.442 RESID 205 (Y): HA 4.324 4.324 4.663 -0.339 RESID 205 (Y): C 173.274 173.274 173.821 -0.547 RESID 205 (Y): CA 56.395 56.395 56.463 -0.068 RESID 205 (Y): CB 39.387 39.387 38.060 1.327 RESID 205 (Y): H 7.208 7.208 7.216 -0.008 RESID 206 (D): N 116.772 116.772 120.446 -3.674 RESID 206 (D): HA 4.045 4.045 4.245 -0.200 RESID 206 (D): C 175.574 175.574 175.586 -0.012 RESID 206 (D): CA 56.411 56.411 55.022 1.389 RESID 206 (D): CB 40.246 40.246 39.988 0.258 RESID 206 (D): H 8.291 8.291 8.428 -0.137 RESID 207 (C): N 126.400 126.400 118.042 8.358 RESID 207 (C): HA 4.706 4.706 4.358 0.348 RESID 207 (C): C 172.727 172.727 175.878 -3.151 RESID 207 (C): CA 57.875 57.875 60.536 -2.661 RESID 207 (C): CB 26.980 26.980 28.420 -1.440 RESID 207 (C): H 7.526 7.526 7.702 -0.176 RESID 208 (G): N 113.539 113.539 112.071 1.468 RESID 208 (G): C 173.758 173.758 175.046 -1.288 RESID 208 (G): CA 44.568 44.568 44.013 0.555 RESID 208 (G): H 8.431 8.431 8.369 0.062 RESID 209 (Y): N 116.781 116.781 120.096 -3.315 RESID 209 (Y): HA 4.023 4.023 4.371 -0.348 RESID 209 (Y): C 178.056 178.056 178.279 -0.223 RESID 209 (Y): CA 65.058 65.058 61.037 4.021 RESID 209 (Y): CB 38.130 38.130 38.279 -0.149 RESID 209 (Y): H 8.405 8.405 9.008 -0.603 RESID 210 (E): N 120.275 120.275 119.721 0.554 RESID 210 (E): HA 4.097 4.097 4.044 0.053 RESID 210 (E): C 179.035 179.035 179.088 -0.053 RESID 210 (E): CA 60.149 60.149 59.369 0.780 RESID 210 (E): CB 28.289 28.289 28.613 -0.324 RESID 210 (E): H 8.942 8.942 9.059 -0.117 RESID 211 (M): N 120.785 120.785 119.770 1.015 RESID 211 (M): HA 4.277 4.277 4.254 0.023 RESID 211 (M): C 177.394 177.394 177.897 -0.503 RESID 211 (M): CA 57.341 57.341 58.609 -1.268 RESID 211 (M): CB 31.808 31.808 32.460 -0.652 RESID 211 (M): H 7.990 7.990 8.058 -0.068 RESID 212 (H): N 120.037 120.037 118.752 1.285 RESID 212 (H): HA 4.051 4.051 4.069 -0.018 RESID 212 (H): C 177.878 177.878 177.535 0.343 RESID 212 (H): CA 59.447 59.447 59.298 0.149 RESID 212 (H): CB 33.661 33.661 30.318 3.343 RESID 212 (H): H 8.664 8.664 8.405 0.259 RESID 213 (T): N 107.355 107.355 112.322 -4.967 RESID 213 (T): HA 3.758 3.758 3.937 -0.179 RESID 213 (T): C 175.832 175.832 175.992 -0.160 RESID 213 (T): CA 65.631 65.631 66.300 -0.669 RESID 213 (T): CB 68.547 68.547 68.718 -0.171 RESID 213 (T): H 8.342 8.342 7.943 0.399 RESID 214 (C): N 122.636 122.636 120.555 2.081 RESID 214 (C): HA 4.028 4.028 4.199 -0.171 RESID 214 (C): C 177.653 177.653 177.331 0.322 RESID 214 (C): CA 60.545 60.545 62.642 -2.097 RESID 214 (C): CB 36.093 36.093 26.345 9.748 RESID 214 (C): H 7.295 7.295 7.570 -0.275 RESID 215 (L): N 122.021 122.021 116.887 5.134 RESID 215 (L): HA 3.478 3.478 4.350 -0.872 RESID 215 (L): C 176.567 176.567 178.708 -2.141 RESID 215 (L): CA 57.666 57.666 56.833 0.833 RESID 215 (L): CB 41.068 41.068 40.442 0.626 RESID 215 (L): H 8.163 8.163 7.705 0.458 RESID 216 (G): N 101.954 101.954 108.151 -6.197 RESID 216 (G): C 174.545 174.545 175.664 -1.119 RESID 216 (G): CA 47.531 47.531 46.739 0.792 RESID 216 (G): H 8.061 8.061 7.572 0.489 RESID 217 (E): N 115.494 115.494 121.140 -5.646 RESID 217 (E): HA 4.022 4.022 4.320 -0.298 RESID 217 (E): C 180.055 180.055 178.258 1.797 RESID 217 (E): CA 58.558 58.558 57.612 0.946 RESID 217 (E): CB 28.982 28.982 29.889 -0.907 RESID 217 (E): H 7.665 7.665 7.675 -0.010 RESID 218 (M): N 123.559 123.559 119.413 4.146 RESID 218 (M): HA 4.108 4.108 4.112 -0.004 RESID 218 (M): C 179.022 179.022 176.959 2.063 RESID 218 (M): CA 58.294 58.294 55.908 2.386 RESID 218 (M): CB 31.858 31.858 31.954 -0.096 RESID 218 (M): H 7.695 7.695 7.758 -0.063 RESID 219 (Y): N 115.943 115.943 117.324 -1.381 RESID 219 (Y): HA 4.210 4.210 3.693 0.517 RESID 219 (Y): C 176.345 176.345 177.474 -1.129 RESID 219 (Y): CA 56.844 56.844 59.382 -2.538 RESID 219 (Y): CB 36.205 36.205 38.849 -2.643 RESID 219 (Y): H 7.647 7.647 7.540 0.107 RESID 220 (V): N 109.492 109.492 116.630 -7.138 RESID 220 (V): HA 3.992 3.992 3.869 0.123 RESID 220 (V): C 176.069 176.069 177.761 -1.692 RESID 220 (V): CA 62.230 62.230 65.106 -2.876 RESID 220 (V): CB 32.986 32.986 31.474 1.512 RESID 220 (V): H 6.867 6.867 7.270 -0.403 RESID 221 (S): N 115.769 115.769 116.632 -0.863 RESID 221 (S): HA 4.342 4.342 4.131 0.211 RESID 221 (S): C 174.451 174.451 175.421 -0.970 RESID 221 (S): CA 60.195 60.195 60.419 -0.224 RESID 221 (S): CB 63.468 63.468 63.284 0.184 RESID 221 (S): H 8.324 8.324 7.733 0.591 RESID 222 (D): N 122.593 122.593 123.864 -1.271 RESID 222 (D): HA 4.947 4.947 4.730 0.217 RESID 222 (D): C 176.099 176.099 176.443 -0.344 RESID 222 (D): CA 52.671 52.671 54.836 -2.165 RESID 222 (D): CB 41.530 41.530 40.968 0.562 RESID 222 (D): H 8.445 8.445 7.678 0.767 RESID 223 (E): N 124.517 124.517 126.454 -1.937 RESID 223 (E): HA 4.356 4.356 4.119 0.237 RESID 223 (E): C 177.551 177.551 177.834 -0.283 RESID 223 (E): CA 58.612 58.612 58.412 0.200 RESID 223 (E): CB 29.295 29.295 29.158 0.137 RESID 223 (E): H 8.871 8.871 8.750 0.121 RESID 224 (R): N 117.891 117.891 118.953 -1.062 RESID 224 (R): HA 4.082 4.082 4.110 -0.028 RESID 224 (R): C 181.141 181.141 178.627 2.514 RESID 224 (R): CA 58.545 58.545 59.074 -0.529 RESID 224 (R): CB 30.732 30.732 29.806 0.926 RESID 224 (R): H 8.447 8.447 8.526 -0.079 RESID 225 (F): N 117.513 117.513 118.665 -1.152 RESID 225 (F): HA 4.057 4.057 4.330 -0.273 RESID 225 (F): C 178.185 178.185 177.598 0.587 RESID 225 (F): CA 61.886 61.886 61.049 0.837 RESID 225 (F): CB 39.646 39.646 38.292 1.354 RESID 225 (F): H 7.735 7.735 8.107 -0.372 RESID 226 (T): N 116.397 116.397 116.669 -0.272 RESID 226 (T): HA 3.690 3.690 3.935 -0.245 RESID 226 (T): C 176.108 176.108 176.722 -0.614 RESID 226 (T): CA 67.219 67.219 67.330 -0.111 RESID 226 (T): CB 68.688 68.688 68.652 0.036 RESID 226 (T): H 8.417 8.417 7.787 0.630 RESID 227 (R): N 116.543 116.543 120.531 -3.988 RESID 227 (R): HA 3.964 3.964 3.919 0.045 RESID 227 (R): C 178.922 178.922 177.734 1.188 RESID 227 (R): CA 59.353 59.353 59.387 -0.034 RESID 227 (R): CB 30.354 30.354 29.508 0.846 RESID 227 (R): H 8.282 8.282 8.513 -0.231 RESID 228 (N): N 116.790 116.790 116.625 0.165 RESID 228 (N): HA 4.576 4.576 4.589 -0.013 RESID 228 (N): C 177.740 177.740 177.223 0.517 RESID 228 (N): CA 55.458 55.458 55.098 0.360 RESID 228 (N): CB 38.157 38.157 39.311 -1.154 RESID 228 (N): H 7.091 7.091 7.616 -0.525 RESID 229 (I): N 122.473 122.473 121.229 1.244 RESID 229 (I): HA 3.814 3.814 3.956 -0.142 RESID 229 (I): C 178.549 178.549 177.828 0.721 RESID 229 (I): CA 65.132 65.132 64.889 0.243 RESID 229 (I): CB 39.627 39.627 38.506 1.121 RESID 229 (I): H 8.470 8.470 8.526 -0.056 RESID 230 (D): N 118.965 118.965 120.732 -1.767 RESID 230 (D): HA 4.660 4.660 4.445 0.215 RESID 230 (D): C 177.426 177.426 177.887 -0.461 RESID 230 (D): CA 55.758 55.758 56.423 -0.665 RESID 230 (D): CB 39.019 39.019 40.752 -1.732 RESID 230 (D): H 9.061 9.061 8.813 0.248 RESID 231 (A): N 123.431 123.431 122.353 1.078 RESID 231 (A): HA 4.045 4.045 4.032 0.013 RESID 231 (A): C 179.506 179.506 178.417 1.089 RESID 231 (A): CA 54.896 54.896 54.467 0.429 RESID 231 (A): CB 18.258 18.258 18.230 0.028 RESID 231 (A): H 7.099 7.099 7.780 -0.681 RESID 232 (A): N 115.904 115.904 118.380 -2.476 RESID 232 (A): HA 4.188 4.188 4.289 -0.101 RESID 232 (A): C 178.168 178.168 177.404 0.764 RESID 232 (A): CA 53.726 53.726 52.632 1.095 RESID 232 (A): CB 19.726 19.726 20.433 -0.707 RESID 232 (A): H 7.467 7.467 7.602 -0.135 RESID 233 (K): N 116.443 116.443 117.377 -0.934 RESID 233 (K): HA 4.457 4.457 4.548 -0.091 RESID 233 (K): CA 54.429 54.429 54.037 0.392 RESID 233 (K): CB 34.938 34.938 35.380 -0.442 RESID 233 (K): H 6.702 6.702 8.333 -1.631 RESID 234 (P): HA 4.283 4.283 4.493 -0.210 RESID 234 (P): C 177.388 177.388 177.549 -0.161 RESID 234 (P): CA 64.155 64.155 63.740 0.415 RESID 234 (P): CB 31.775 31.775 31.612 0.163 RESID 235 (G): N 112.598 112.598 112.332 0.266 RESID 235 (G): C 174.838 174.838 174.614 0.224 RESID 235 (G): CA 45.122 45.122 45.205 -0.083 RESID 235 (G): H 8.726 8.726 9.012 -0.286 RESID 236 (L): N 126.543 126.543 121.440 5.103 RESID 236 (L): HA 4.264 4.264 4.579 -0.315 RESID 236 (L): C 177.274 177.274 177.698 -0.424 RESID 236 (L): CA 58.013 58.013 57.250 0.763 RESID 236 (L): CB 41.669 41.669 41.976 -0.307 RESID 236 (L): H 7.921 7.921 8.229 -0.308 RESID 237 (A): N 125.981 125.981 122.271 3.710 RESID 237 (A): HA 3.773 3.773 4.105 -0.332 RESID 237 (A): C 179.070 179.070 179.190 -0.120 RESID 237 (A): CA 56.547 56.547 55.140 1.407 RESID 237 (A): CB 18.088 18.088 17.819 0.269 RESID 237 (A): H 10.961 10.961 8.407 2.554 RESID 238 (A): N 118.198 118.198 120.036 -1.838 RESID 238 (A): HA 3.790 3.790 4.038 -0.248 RESID 238 (A): C 178.912 178.912 178.835 0.077 RESID 238 (A): CA 54.698 54.698 54.671 0.027 RESID 238 (A): CB 17.646 17.646 18.424 -0.778 RESID 238 (A): H 8.188 8.188 8.334 -0.146 RESID 239 (Y): N 121.129 121.129 120.589 0.540 RESID 239 (Y): HA 4.073 4.073 4.199 -0.126 RESID 239 (Y): C 177.760 177.760 177.252 0.508 RESID 239 (Y): CA 62.241 62.241 61.581 0.660 RESID 239 (Y): CB 39.925 39.925 38.728 1.197 RESID 239 (Y): H 7.938 7.938 7.454 0.484 RESID 240 (M): N 116.413 116.413 117.557 -1.144 RESID 240 (M): HA 3.288 3.288 4.095 -0.807 RESID 240 (M): C 177.911 177.911 178.210 -0.299 RESID 240 (M): CA 60.402 60.402 59.583 0.819 RESID 240 (M): CB 33.193 33.193 32.292 0.901 RESID 240 (M): H 9.197 9.197 8.946 0.251 RESID 241 (R): N 118.336 118.336 119.933 -1.597 RESID 241 (R): HA 3.386 3.386 3.886 -0.500 RESID 241 (R): C 178.167 178.167 177.708 0.459 RESID 241 (R): CA 60.834 60.834 59.389 1.445 RESID 241 (R): CB 28.264 28.264 29.702 -1.438 RESID 241 (R): H 8.562 8.562 7.641 0.921 RESID 242 (D): N 119.202 119.202 119.635 -0.433 RESID 242 (D): HA 4.166 4.166 4.285 -0.119 RESID 242 (D): C 178.740 178.740 177.977 0.763 RESID 242 (D): CA 57.579 57.579 57.087 0.492 RESID 242 (D): CB 39.929 39.929 40.296 -0.367 RESID 242 (D): H 8.011 8.011 7.646 0.365 RESID 243 (A): N 127.170 127.170 121.059 6.111 RESID 243 (A): HA 4.418 4.418 4.200 0.218 RESID 243 (A): C 179.897 179.897 180.004 -0.107 RESID 243 (A): CA 55.028 55.028 54.702 0.326 RESID 243 (A): CB 19.197 19.197 18.331 0.866 RESID 243 (A): H 8.633 8.633 7.708 0.925 RESID 244 (I): N 120.743 120.743 119.078 1.665 RESID 244 (I): HA 3.568 3.568 3.613 -0.045 RESID 244 (I): C 179.650 179.650 177.877 1.773 RESID 244 (I): CA 65.853 65.853 64.770 1.083 RESID 244 (I): CB 37.636 37.636 37.723 -0.087 RESID 244 (I): H 8.948 8.948 7.481 1.467 RESID 245 (L): N 121.766 121.766 121.272 0.494 RESID 245 (L): HA 4.010 4.010 3.840 0.170 RESID 245 (L): C 179.141 179.141 178.724 0.417 RESID 245 (L): CA 58.606 58.606 58.267 0.339 RESID 245 (L): CB 41.110 41.110 40.669 0.442 RESID 245 (L): H 8.359 8.359 8.304 0.055 RESID 246 (A): N 121.188 121.188 120.840 0.348 RESID 246 (A): HA 4.091 4.091 3.775 0.316 RESID 246 (A): C 180.846 180.846 179.307 1.539 RESID 246 (A): CA 55.339 55.339 55.418 -0.079 RESID 246 (A): CB 17.063 17.063 17.839 -0.776 RESID 246 (A): H 8.105 8.105 8.380 -0.275 RESID 247 (N): N 117.308 117.308 117.341 -0.033 RESID 247 (N): HA 4.592 4.592 4.295 0.297 RESID 247 (N): C 177.222 177.222 176.521 0.701 RESID 247 (N): CA 56.445 56.445 55.902 0.543 RESID 247 (N): CB 40.427 40.427 38.442 1.985 RESID 247 (N): H 8.973 8.973 7.802 1.171 RESID 248 (A): N 124.315 124.315 120.643 3.672 RESID 248 (A): HA 3.865 3.865 4.209 -0.344 RESID 248 (A): C 180.895 180.895 179.548 1.347 RESID 248 (A): CA 55.902 55.902 54.477 1.425 RESID 248 (A): CB 18.237 18.237 19.293 -1.056 RESID 248 (A): H 8.393 8.393 7.679 0.714 RESID 249 (V): N 120.298 120.298 118.858 1.440 RESID 249 (V): HA 3.583 3.583 3.639 -0.056 RESID 249 (V): C 179.533 179.533 178.515 1.018 RESID 249 (V): CA 66.708 66.708 65.694 1.014 RESID 249 (V): CB 31.434 31.434 31.850 -0.416 RESID 249 (V): H 8.168 8.168 7.966 0.202 RESID 250 (R): N 116.524 116.524 115.818 0.706 RESID 250 (R): HA 4.278 4.278 4.046 0.232 RESID 250 (R): C 176.257 176.257 176.854 -0.597 RESID 250 (R): CA 58.005 58.005 57.562 0.443 RESID 250 (R): CB 28.896 28.896 28.659 0.237 RESID 250 (R): H 7.570 7.570 7.790 -0.220 RESID 251 (H): N 115.958 115.958 115.738 0.220 RESID 251 (H): HA 4.495 4.495 4.636 -0.141 RESID 251 (H): C 173.281 173.281 175.674 -2.393 RESID 251 (H): CA 56.690 56.690 55.880 0.810 RESID 251 (H): CB 28.790 28.790 29.599 -0.809 RESID 251 (H): H 7.196 7.196 7.300 -0.104 RESID 252 (T): N 118.184 118.184 119.404 -1.220 RESID 252 (T): HA 4.519 4.519 4.195 0.324 RESID 252 (T): CA 60.772 60.772 63.509 -2.737 RESID 252 (T): CB 70.092 70.092 68.870 1.222 RESID 252 (T): H 7.467 7.467 7.514 -0.047 N HA C CA CB H RESID 113 (N): 6.211 0.343 0.498 -0.797 -0.202 0.368 RESID 114 (L): 2.042 0.244 0.481 -0.136 2.437 0.210 RESID 115 (T): 4.255 -0.033 ----- 1.800 -1.511 1.185 RESID 116 (P): ----- 0.051 0.819 0.305 0.073 ----- RESID 117 (E): 0.579 -0.114 0.579 0.854 0.538 -0.268 RESID 118 (E): -0.771 -0.097 -0.653 -0.248 2.089 0.027 RESID 119 (K): -1.567 -0.385 -1.088 1.015 0.303 0.025 RESID 120 (F): -3.221 -0.144 1.132 0.699 -0.532 0.063 RESID 121 (E): 1.286 -0.115 -0.441 0.723 0.142 -0.176 RESID 122 (V): -1.405 -0.567 0.092 1.193 0.384 -0.325 RESID 123 (F): -1.759 -0.072 1.099 -0.733 0.424 0.214 RESID 124 (G): 4.065 ----- -0.249 1.487 ----- -0.092 RESID 125 (D): 0.072 -0.233 1.203 1.066 1.619 -0.059 RESID 126 (F): -1.186 -0.357 -1.025 1.536 -0.893 -0.185 RESID 127 (D): -3.852 0.033 ----- -6.125 0.303 -0.966 RESID 128 (P): ----- 0.751 -0.926 -0.164 2.258 ----- RESID 129 (D): -2.578 0.002 0.277 -0.780 -0.178 -1.035 RESID 130 (Q): 1.935 -0.239 ----- -1.090 -0.410 -1.710 RESID 131 (Y): -1.533 0.685 -2.757 -3.788 2.001 -0.310 RESID 132 (E): -0.197 -0.043 -0.044 0.835 0.556 -0.754 RESID 133 (E): -0.297 -0.076 -1.124 0.216 -0.329 0.298 RESID 134 (E): 2.365 -0.299 -0.267 0.193 -1.105 -0.084 RESID 135 (V): -1.925 -0.178 -0.267 -0.185 -0.181 0.830 RESID 136 (R): -1.583 0.145 ----- -0.362 0.070 -0.791 RESID 137 (E): 2.574 -0.460 0.621 1.049 -0.126 0.482 RESID 138 (R): -4.411 -0.691 ----- 0.378 -0.966 0.398 RESID 139 (W): 5.260 -0.817 0.427 1.281 1.237 -0.738 RESID 140 (G): -0.384 ----- -1.027 0.884 ----- 0.286 RESID 141 (N): -0.718 0.365 1.098 -0.128 -1.384 0.551 RESID 142 (T): -3.153 0.443 0.820 -0.002 3.086 0.806 RESID 143 (D): 1.843 0.005 0.318 2.323 -0.262 0.625 RESID 144 (A): -1.753 -0.018 0.449 0.566 0.357 0.154 RESID 145 (Y): -1.753 0.362 0.272 1.485 2.018 0.508 RESID 146 (R): 1.018 0.092 1.533 -0.144 0.171 -0.159 RESID 147 (Q): 1.243 0.087 0.296 0.118 0.865 0.792 RESID 148 (S): -0.138 0.664 1.794 0.242 0.537 0.684 RESID 149 (K): 0.812 0.096 ----- -1.019 -1.070 0.728 RESID 150 (E): -0.401 0.039 -0.051 -0.331 -0.008 -0.334 RESID 151 (K): 3.595 -0.499 0.038 1.158 0.040 0.871 RESID 152 (T): -6.112 -0.904 1.601 -0.530 1.812 0.020 RESID 153 (A): -1.540 0.095 0.199 0.429 0.524 -0.555 RESID 154 (S): -4.200 0.045 0.451 0.891 0.265 -0.481 RESID 155 (Y): 0.146 0.870 1.647 -4.611 -1.926 -0.320 RESID 156 (T): 2.457 0.031 0.215 1.090 0.318 1.979 RESID 157 (K): 1.209 -0.253 -1.592 1.707 0.382 0.186 RESID 158 (E): -3.165 0.011 1.092 0.945 0.308 -0.202 RESID 159 (D): -1.705 0.031 -1.089 0.713 0.581 -0.301 RESID 160 (W): -2.360 0.155 -0.260 1.324 0.399 0.230 RESID 161 (Q): -0.687 -0.113 -1.126 0.168 1.046 0.159 RESID 162 (R): 1.567 -0.210 0.237 1.604 -0.434 -0.178 RESID 163 (I): 0.465 -0.490 0.844 1.348 0.658 0.748 RESID 164 (Q): 3.022 0.076 0.257 -1.116 0.038 0.843 RESID 165 (D): 2.566 -0.139 1.548 0.894 -0.098 1.021 RESID 166 (E): 1.715 -0.161 1.276 0.499 0.303 0.602 RESID 167 (A): 0.672 0.231 1.698 0.456 -0.535 0.552 RESID 168 (D): 0.606 0.119 0.179 -0.469 -0.227 0.279 RESID 169 (E): 1.424 -0.032 0.194 0.832 -0.549 0.564 RESID 170 (L): 1.325 0.091 0.618 0.342 0.214 0.333 RESID 171 (T): 4.804 0.100 -1.204 2.219 0.350 0.785 RESID 172 (R): -2.192 -0.068 0.591 1.622 1.140 0.608 RESID 173 (R): 0.753 -0.054 -3.002 -0.084 0.498 -0.017 RESID 174 (F): -0.079 0.040 -0.189 2.033 2.079 -0.219 RESID 175 (V): 0.410 -0.228 -1.041 1.288 0.466 0.061 RESID 176 (A): -2.684 -0.162 1.643 0.169 -0.735 -0.255 RESID 177 (L): 3.031 0.098 -0.697 0.854 0.088 -0.590 RESID 178 (M): 0.865 -0.120 3.158 0.881 1.498 0.235 RESID 179 (D): 2.072 0.055 -0.772 0.087 -0.573 1.216 RESID 180 (A): 1.027 0.184 -0.267 -0.534 -0.126 0.115 RESID 181 (G): 0.457 ----- 1.374 0.790 ----- 0.072 RESID 182 (E): -0.493 -0.021 ----- 1.193 -1.175 0.225 RESID 183 (P): ----- 0.225 -0.286 -0.536 0.927 ----- RESID 184 (A): 1.762 -0.106 -4.001 -0.040 0.977 0.211 RESID 185 (D): -8.037 -0.066 0.970 -1.778 -1.461 -1.003 RESID 186 (S): -2.652 -0.092 -1.129 0.644 0.975 0.203 RESID 187 (E): -3.847 -0.253 -0.289 0.416 -0.153 0.112 RESID 188 (G): -3.956 ----- 1.310 0.145 ----- 0.582 RESID 189 (A): 1.824 0.230 0.628 0.909 -0.063 -0.057 RESID 190 (M): -1.865 0.063 1.126 1.731 0.951 -0.086 RESID 191 (D): 0.663 -0.026 0.472 -0.143 -0.800 0.456 RESID 192 (A): 0.412 -0.356 -0.769 0.542 -2.113 0.053 RESID 193 (A): -0.655 0.011 -0.032 0.403 -0.033 0.207 RESID 194 (E): 2.840 0.248 0.117 -0.260 -1.534 0.335 RESID 195 (D): 1.581 0.041 1.254 -0.075 -0.898 -0.353 RESID 196 (H): 4.106 -0.046 0.927 2.759 0.991 0.690 RESID 197 (R): 3.321 0.074 0.046 0.478 0.405 -0.211 RESID 198 (Q): -1.547 -0.194 0.234 -0.449 -0.252 0.377 RESID 199 (G): 0.350 ----- -0.604 0.444 ----- 0.389 RESID 200 (I): 1.005 -0.812 1.308 3.441 -0.556 -1.044 RESID 201 (A): -2.047 0.583 0.547 -1.412 -0.668 0.115 RESID 202 (R): -0.395 -0.191 0.215 0.222 0.868 0.092 RESID 203 (N): -1.274 -0.099 4.953 0.520 1.502 0.189 RESID 204 (H): 2.256 -0.056 -0.900 1.365 -0.440 1.226 RESID 205 (Y): -2.442 -0.339 -0.547 -0.068 1.327 -0.008 RESID 206 (D): -3.674 -0.200 -0.012 1.389 0.258 -0.137 RESID 207 (C): 8.358 0.348 -3.151 -2.661 -1.440 -0.176 RESID 208 (G): 1.468 ----- -1.288 0.555 ----- 0.062 RESID 209 (Y): -3.315 -0.348 -0.223 4.021 -0.149 -0.603 RESID 210 (E): 0.554 0.053 -0.053 0.780 -0.324 -0.117 RESID 211 (M): 1.015 0.023 -0.503 -1.268 -0.652 -0.068 RESID 212 (H): 1.285 -0.018 0.343 0.149 3.343 0.259 RESID 213 (T): -4.967 -0.179 -0.160 -0.669 -0.171 0.399 RESID 214 (C): 2.081 -0.171 0.322 -2.097 9.748 -0.275 RESID 215 (L): 5.134 -0.872 -2.141 0.833 0.626 0.458 RESID 216 (G): -6.197 ----- -1.119 0.792 ----- 0.489 RESID 217 (E): -5.646 -0.298 1.797 0.946 -0.907 -0.010 RESID 218 (M): 4.146 -0.004 2.063 2.386 -0.096 -0.063 RESID 219 (Y): -1.381 0.517 -1.129 -2.538 -2.643 0.107 RESID 220 (V): -7.138 0.123 -1.692 -2.876 1.512 -0.403 RESID 221 (S): -0.863 0.211 -0.970 -0.224 0.184 0.591 RESID 222 (D): -1.271 0.217 -0.344 -2.165 0.562 0.767 RESID 223 (E): -1.937 0.237 -0.283 0.200 0.137 0.121 RESID 224 (R): -1.062 -0.028 2.514 -0.529 0.926 -0.079 RESID 225 (F): -1.152 -0.273 0.587 0.837 1.354 -0.372 RESID 226 (T): -0.272 -0.245 -0.614 -0.111 0.036 0.630 RESID 227 (R): -3.988 0.045 1.188 -0.034 0.846 -0.231 RESID 228 (N): 0.165 -0.013 0.517 0.360 -1.154 -0.525 RESID 229 (I): 1.244 -0.142 0.721 0.243 1.121 -0.056 RESID 230 (D): -1.767 0.215 -0.461 -0.665 -1.732 0.248 RESID 231 (A): 1.078 0.013 1.089 0.429 0.028 -0.681 RESID 232 (A): -2.476 -0.101 0.764 1.095 -0.707 -0.135 RESID 233 (K): -0.934 -0.091 ----- 0.392 -0.442 -1.631 RESID 234 (P): ----- -0.210 -0.161 0.415 0.163 ----- RESID 235 (G): 0.266 ----- 0.224 -0.083 ----- -0.286 RESID 236 (L): 5.103 -0.315 -0.424 0.763 -0.307 -0.308 RESID 237 (A): 3.710 -0.332 -0.120 1.407 0.269 2.554 RESID 238 (A): -1.838 -0.248 0.077 0.027 -0.778 -0.146 RESID 239 (Y): 0.540 -0.126 0.508 0.660 1.197 0.484 RESID 240 (M): -1.144 -0.807 -0.299 0.819 0.901 0.251 RESID 241 (R): -1.597 -0.500 0.459 1.445 -1.438 0.921 RESID 242 (D): -0.433 -0.119 0.763 0.492 -0.367 0.365 RESID 243 (A): 6.111 0.218 -0.107 0.326 0.866 0.925 RESID 244 (I): 1.665 -0.045 1.773 1.083 -0.087 1.467 RESID 245 (L): 0.494 0.170 0.417 0.339 0.442 0.055 RESID 246 (A): 0.348 0.316 1.539 -0.079 -0.776 -0.275 RESID 247 (N): -0.033 0.297 0.701 0.543 1.985 1.171 RESID 248 (A): 3.672 -0.344 1.347 1.425 -1.056 0.714 RESID 249 (V): 1.440 -0.056 1.018 1.014 -0.416 0.202 RESID 250 (R): 0.706 0.232 -0.597 0.443 0.237 -0.220 RESID 251 (H): 0.220 -0.141 -2.393 0.810 -0.809 -0.104 RESID 252 (T): -1.220 0.324 ----- -2.737 1.222 -0.047 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 137 Average Difference: 0.015 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 149 Average Difference: 0.035 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 132 Average Difference: -0.147 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 141 Average Difference: -0.274 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 133 Average Difference: -0.238 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 137 Average Difference: -0.147 +/- 0.604 ppm