For BMRB entry 17752: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.709 -0.085 RESID 99 (Y): C 174.994 174.994 175.226 -0.232 RESID 99 (Y): CA 57.524 57.524 57.396 0.128 RESID 99 (Y): CB 38.543 38.543 39.205 -0.662 RESID 100 (I): N 124.242 124.242 127.207 -2.965 RESID 100 (I): HA 4.058 4.058 3.984 0.074 RESID 100 (I): C 174.994 174.994 174.768 0.226 RESID 100 (I): CA 60.621 60.621 61.825 -1.204 RESID 100 (I): CB 38.685 38.685 37.739 0.946 RESID 100 (I): H 8.034 8.034 8.090 -0.056 RESID 101 (V): N 123.770 123.770 125.320 -1.550 RESID 101 (V): HA 4.024 4.024 4.309 -0.285 RESID 101 (V): C 174.457 174.457 174.114 0.343 RESID 101 (V): CA 62.142 62.142 60.354 1.788 RESID 101 (V): CB 32.961 32.961 36.151 -3.190 RESID 101 (V): H 7.858 7.858 7.589 0.269 RESID 102 (Q): N 124.937 124.937 127.934 -2.997 RESID 102 (Q): HA 4.859 4.859 4.609 0.250 RESID 102 (Q): C 173.189 173.189 174.585 -1.396 RESID 102 (Q): CA 52.458 52.458 53.627 -1.169 RESID 102 (Q): CB 30.185 30.185 28.675 1.510 RESID 102 (Q): H 8.269 8.269 8.650 -0.381 RESID 103 (P): HA 4.533 4.533 4.405 0.128 RESID 103 (P): C 175.646 175.646 176.082 -0.436 RESID 103 (P): CA 62.290 62.290 64.330 -2.040 RESID 103 (P): CB 31.983 31.983 32.276 -0.293 RESID 104 (D): N 120.340 120.340 117.764 2.576 RESID 104 (D): HA 4.851 4.851 4.846 0.005 RESID 104 (D): C 171.565 171.565 173.636 -2.071 RESID 104 (D): CA 53.742 53.742 51.590 2.152 RESID 104 (D): CB 40.258 40.258 42.005 -1.747 RESID 104 (D): H 7.897 7.897 7.952 -0.055 RESID 106 (P): HA 4.332 4.332 4.476 -0.144 RESID 106 (P): C 174.091 174.091 176.337 -2.246 RESID 106 (P): CA 62.569 62.569 63.172 -0.603 RESID 106 (P): CB 32.391 32.391 32.383 0.008 RESID 107 (L): N 118.910 118.910 118.750 0.160 RESID 107 (L): HA 4.642 4.642 4.953 -0.311 RESID 107 (L): C 175.964 175.964 176.189 -0.225 RESID 107 (L): CA 53.919 53.919 53.236 0.683 RESID 107 (L): CB 46.315 46.315 44.685 1.630 RESID 107 (L): H 7.793 7.793 8.611 -0.818 RESID 108 (E): N 113.307 113.307 116.200 -2.893 RESID 108 (E): HA 3.805 3.805 3.982 -0.177 RESID 108 (E): C 175.118 175.118 175.284 -0.166 RESID 108 (E): CA 56.418 56.418 57.055 -0.637 RESID 108 (E): CB 27.789 27.789 27.802 -0.013 RESID 108 (E): H 8.539 8.539 8.749 -0.210 RESID 109 (L): N 120.420 120.420 121.087 -0.667 RESID 109 (L): HA 4.903 4.903 4.402 0.501 RESID 109 (L): C 176.238 176.238 175.540 0.698 RESID 109 (L): CA 56.228 56.228 54.836 1.392 RESID 109 (L): CB 42.021 42.021 41.608 0.413 RESID 109 (L): H 8.053 8.053 8.125 -0.072 RESID 110 (A): N 132.286 132.286 131.383 0.903 RESID 110 (A): HA 4.833 4.833 4.805 0.028 RESID 110 (A): C 175.560 175.560 175.338 0.222 RESID 110 (A): CA 51.152 51.152 50.654 0.498 RESID 110 (A): CB 21.788 21.788 21.388 0.400 RESID 110 (A): H 9.653 9.653 8.969 0.684 RESID 111 (V): N 116.305 116.305 123.405 -7.100 RESID 111 (V): HA 5.293 5.293 4.877 0.416 RESID 111 (V): C 174.459 174.459 175.137 -0.678 RESID 111 (V): CA 59.146 59.146 60.978 -1.833 RESID 111 (V): CB 35.256 35.256 33.883 1.373 RESID 111 (V): H 8.477 8.477 8.544 -0.067 RESID 112 (E): N 122.235 122.235 127.788 -5.553 RESID 112 (E): HA 4.659 4.659 4.751 -0.092 RESID 112 (E): C 174.581 174.581 174.591 -0.010 RESID 112 (E): CA 55.224 55.224 54.245 0.979 RESID 112 (E): CB 34.744 34.744 34.227 0.517 RESID 112 (E): H 8.947 8.947 9.067 -0.120 RESID 113 (V): N 124.568 124.568 126.503 -1.935 RESID 113 (V): HA 4.441 4.441 4.041 0.400 RESID 113 (V): C 175.480 175.480 175.185 0.295 RESID 113 (V): CA 62.281 62.281 62.660 -0.379 RESID 113 (V): CB 31.565 31.565 32.695 -1.130 RESID 113 (V): H 9.044 9.044 8.671 0.373 RESID 114 (K): N 128.676 128.676 130.179 -1.503 RESID 114 (K): HA 4.403 4.403 4.504 -0.101 RESID 114 (K): C 174.547 174.547 174.615 -0.068 RESID 114 (K): CA 53.518 53.518 53.815 -0.297 RESID 114 (K): CB 32.995 32.995 32.416 0.579 RESID 114 (K): H 8.788 8.788 8.803 -0.015 RESID 115 (Q): N 119.854 119.854 124.029 -4.175 RESID 115 (Q): HA 4.691 4.691 4.600 0.091 RESID 115 (Q): C 172.587 172.587 174.368 -1.781 RESID 115 (Q): CA 52.787 52.787 53.442 -0.655 RESID 115 (Q): CB 30.109 30.109 29.798 0.311 RESID 115 (Q): H 8.537 8.537 8.706 -0.169 RESID 116 (P): HA 4.526 4.526 4.384 0.142 RESID 116 (P): C 176.958 176.958 176.341 0.617 RESID 116 (P): CA 62.106 62.106 63.005 -0.899 RESID 116 (P): CB 32.375 32.375 32.042 0.333 RESID 117 (E): N 119.774 119.774 117.795 1.979 RESID 117 (E): HA 4.079 4.079 3.887 0.192 RESID 117 (E): C 176.961 176.961 176.040 0.921 RESID 117 (E): CA 58.256 58.256 56.843 1.413 RESID 117 (E): CB 29.653 29.653 29.383 0.270 RESID 117 (E): H 8.806 8.806 7.988 0.818 RESID 118 (D): N 116.513 116.513 121.241 -4.728 RESID 118 (D): HA 4.482 4.482 4.272 0.210 RESID 118 (D): C 175.271 175.271 175.781 -0.510 RESID 118 (D): CA 54.231 54.231 57.197 -2.966 RESID 118 (D): CB 40.460 40.460 40.618 -0.159 RESID 118 (D): H 8.449 8.449 8.772 -0.323 RESID 119 (R): N 115.342 115.342 120.546 -5.204 RESID 119 (R): HA 4.491 4.491 4.325 0.166 RESID 119 (R): C 174.745 174.745 175.779 -1.034 RESID 119 (R): CA 54.806 54.806 55.509 -0.703 RESID 119 (R): CB 32.004 32.004 31.014 0.990 RESID 119 (R): H 7.448 7.448 7.741 -0.293 RESID 120 (K): N 119.981 119.981 121.574 -1.593 RESID 120 (K): HA 4.489 4.489 4.291 0.198 RESID 120 (K): C 173.641 173.641 175.239 -1.598 RESID 120 (K): CA 54.621 54.621 55.717 -1.096 RESID 120 (K): CB 31.611 31.611 31.504 0.107 RESID 120 (K): H 7.982 7.982 8.377 -0.395 RESID 121 (P): HA 4.813 4.813 4.613 0.200 RESID 121 (P): C 174.901 174.901 175.184 -0.283 RESID 121 (P): CA 62.720 62.720 62.140 0.580 RESID 121 (P): CB 33.066 33.066 33.130 -0.064 RESID 122 (Y): N 111.573 111.573 115.243 -3.670 RESID 122 (Y): HA 5.134 5.134 5.317 -0.183 RESID 122 (Y): C 172.672 172.672 173.154 -0.482 RESID 122 (Y): CA 55.650 55.650 55.814 -0.164 RESID 122 (Y): CB 40.394 40.394 40.856 -0.462 RESID 122 (Y): H 8.287 8.287 8.711 -0.424 RESID 123 (L): N 120.288 120.288 121.890 -1.602 RESID 123 (L): HA 4.907 4.907 4.667 0.240 RESID 123 (L): C 174.277 174.277 175.329 -1.052 RESID 123 (L): CA 53.789 53.789 54.158 -0.369 RESID 123 (L): CB 44.717 44.717 44.742 -0.025 RESID 123 (L): H 9.073 9.073 8.968 0.105 RESID 124 (W): N 130.187 130.187 131.514 -1.327 RESID 124 (W): HA 5.555 5.555 5.325 0.230 RESID 124 (W): C 173.810 173.810 174.517 -0.707 RESID 124 (W): CA 55.161 55.161 54.428 0.733 RESID 124 (W): CB 31.383 31.383 30.322 1.061 RESID 124 (W): H 9.628 9.628 9.349 0.279 RESID 125 (I): N 128.941 128.941 129.918 -0.977 RESID 125 (I): HA 4.814 4.814 4.515 0.299 RESID 125 (I): C 173.004 173.004 174.107 -1.103 RESID 125 (I): CA 60.152 60.152 60.495 -0.343 RESID 125 (I): CB 41.018 41.018 38.767 2.251 RESID 125 (I): H 8.867 8.867 9.193 -0.326 RESID 126 (K): N 124.705 124.705 127.907 -3.202 RESID 126 (K): HA 4.553 4.553 4.496 0.057 RESID 126 (K): C 173.764 173.764 174.496 -0.732 RESID 126 (K): CA 55.137 55.137 54.149 0.988 RESID 126 (K): CB 35.952 35.952 35.177 0.775 RESID 126 (K): H 8.789 8.789 8.976 -0.187 RESID 127 (W): N 118.127 118.127 125.621 -7.494 RESID 127 (W): HA 5.010 5.010 5.777 -0.767 RESID 127 (W): C 173.354 173.354 174.604 -1.250 RESID 127 (W): CA 57.079 57.079 54.053 3.026 RESID 127 (W): CB 29.480 29.480 31.414 -1.934 RESID 127 (W): H 7.408 7.408 7.060 0.348 RESID 128 (S): N 113.791 113.791 117.407 -3.616 RESID 128 (S): HA 5.137 5.137 4.844 0.293 RESID 128 (S): C 171.258 171.258 172.945 -1.687 RESID 128 (S): CA 55.299 55.299 55.920 -0.621 RESID 128 (S): CB 63.849 63.849 63.692 0.157 RESID 128 (S): H 8.972 8.972 9.087 -0.115 RESID 129 (P): HA 4.953 4.953 4.878 0.075 RESID 130 (P): HA 4.515 4.515 4.508 0.007 RESID 130 (P): C 176.322 176.322 177.498 -1.176 RESID 130 (P): CA 62.668 62.668 63.250 -0.582 RESID 130 (P): CB 32.077 32.077 31.809 0.268 RESID 131 (T): N 113.844 113.844 118.661 -4.817 RESID 131 (T): HA 4.147 4.147 4.076 0.071 RESID 131 (T): C 174.576 174.576 175.378 -0.802 RESID 131 (T): CA 62.833 62.833 65.325 -2.492 RESID 131 (T): CB 69.346 69.346 68.962 0.384 RESID 131 (T): H 8.128 8.128 8.430 -0.302 RESID 132 (L): N 125.831 125.831 121.591 4.240 RESID 132 (L): HA 4.432 4.432 4.449 -0.017 RESID 132 (L): C 176.794 176.794 175.991 0.803 RESID 132 (L): CA 54.799 54.799 54.846 -0.047 RESID 132 (L): CB 42.344 42.344 41.618 0.726 RESID 132 (L): H 8.336 8.336 7.934 0.402 RESID 133 (I): N 121.733 121.733 122.165 -0.432 RESID 133 (I): HA 4.070 4.070 4.136 -0.066 RESID 133 (I): C 175.690 175.690 175.765 -0.075 RESID 133 (I): CA 61.695 61.695 61.014 0.681 RESID 133 (I): CB 38.553 38.553 39.114 -0.561 RESID 133 (I): H 8.054 8.054 8.591 -0.537 RESID 134 (D): N 121.852 121.852 120.909 0.943 RESID 134 (D): HA 4.573 4.573 4.485 0.088 RESID 134 (D): C 176.011 176.011 175.602 0.409 RESID 134 (D): CA 54.346 54.346 54.649 -0.303 RESID 134 (D): CB 41.096 41.096 40.810 0.286 RESID 134 (D): H 8.254 8.254 8.141 0.113 RESID 135 (L): N 122.044 122.044 116.906 5.138 RESID 135 (L): HA 4.225 4.225 4.591 -0.366 RESID 135 (L): C 177.779 177.779 175.731 2.048 RESID 135 (L): CA 55.748 55.748 52.874 2.873 RESID 135 (L): CB 42.220 42.220 44.253 -2.033 RESID 135 (L): H 8.052 8.052 7.437 0.615 RESID 136 (K): N 119.589 119.589 122.030 -2.441 RESID 136 (K): HA 4.225 4.225 4.372 -0.147 RESID 136 (K): C 177.024 177.024 176.138 0.886 RESID 136 (K): CA 57.161 57.161 56.808 0.353 RESID 136 (K): CB 32.220 32.220 32.284 -0.064 RESID 136 (K): H 8.295 8.295 8.623 -0.328 RESID 137 (T): N 112.003 112.003 116.237 -4.234 RESID 137 (T): HA 4.189 4.189 5.455 -1.266 RESID 137 (T): C 174.914 174.914 175.951 -1.037 RESID 137 (T): CA 62.152 62.152 60.692 1.460 RESID 137 (T): CB 69.513 69.513 71.417 -1.904 RESID 137 (T): H 7.787 7.787 8.015 -0.228 RESID 138 (G): N 109.975 109.975 110.665 -0.690 RESID 138 (G): C 173.470 173.470 175.330 -1.860 RESID 138 (G): CA 45.370 45.370 45.598 -0.228 RESID 138 (G): H 8.017 8.017 8.257 -0.240 RESID 139 (W): N 119.581 119.581 120.976 -1.395 RESID 139 (W): HA 4.634 4.634 4.606 0.028 RESID 139 (W): C 175.349 175.349 176.292 -0.943 RESID 139 (W): CA 56.762 56.762 58.389 -1.627 RESID 139 (W): CB 29.199 29.199 30.258 -1.059 RESID 139 (W): H 7.787 7.787 7.730 0.057 RESID 140 (F): N 119.509 119.509 118.024 1.485 RESID 140 (F): HA 4.675 4.675 4.911 -0.236 RESID 140 (F): C 174.658 174.658 173.068 1.590 RESID 140 (F): CA 57.106 57.106 57.234 -0.128 RESID 140 (F): CB 40.150 40.150 42.296 -2.146 RESID 140 (F): H 7.871 7.871 7.565 0.306 RESID 141 (T): N 116.290 116.290 120.466 -4.176 RESID 141 (T): HA 4.323 4.323 4.411 -0.088 RESID 141 (T): C 173.009 173.009 172.337 0.672 RESID 141 (T): CA 61.830 61.830 60.663 1.167 RESID 141 (T): CB 70.489 70.489 71.389 -0.901 RESID 141 (T): H 8.380 8.380 7.583 0.797 RESID 142 (L): N 124.270 124.270 127.943 -3.673 RESID 142 (L): HA 4.519 4.519 4.222 0.297 RESID 142 (L): C 174.651 174.651 175.055 -0.404 RESID 142 (L): CA 53.847 53.847 54.518 -0.671 RESID 142 (L): CB 44.418 44.418 42.390 2.028 RESID 142 (L): H 7.972 7.972 8.489 -0.517 RESID 143 (L): N 120.086 120.086 127.215 -7.129 RESID 143 (L): HA 4.666 4.666 4.826 -0.160 RESID 143 (L): C 176.553 176.553 175.402 1.151 RESID 143 (L): CA 52.236 52.236 53.318 -1.082 RESID 143 (L): CB 44.725 44.725 44.519 0.206 RESID 143 (L): H 8.330 8.330 8.155 0.175 RESID 144 (Y): N 115.644 115.644 120.817 -5.173 RESID 144 (Y): HA 5.650 5.650 4.970 0.680 RESID 144 (Y): C 175.013 175.013 174.600 0.413 RESID 144 (Y): CA 57.301 57.301 56.237 1.064 RESID 144 (Y): CB 43.200 43.200 40.718 2.482 RESID 144 (Y): H 8.674 8.674 8.571 0.103 RESID 145 (E): N 120.669 120.669 122.722 -2.053 RESID 145 (E): HA 4.835 4.835 4.785 0.050 RESID 145 (E): C 173.623 173.623 174.658 -1.035 RESID 145 (E): CA 54.810 54.810 54.434 0.376 RESID 145 (E): CB 35.923 35.923 34.078 1.845 RESID 145 (E): H 8.186 8.186 9.139 -0.953 RESID 146 (I): N 118.773 118.773 125.516 -6.743 RESID 146 (I): HA 5.069 5.069 5.072 -0.003 RESID 146 (I): C 174.840 174.840 174.488 0.352 RESID 146 (I): CA 58.375 58.375 59.783 -1.408 RESID 146 (I): CB 42.256 42.256 40.195 2.061 RESID 146 (I): H 8.707 8.707 9.143 -0.436 RESID 147 (R): N 120.594 120.594 127.105 -6.511 RESID 147 (R): HA 5.882 5.882 5.286 0.596 RESID 147 (R): C 172.997 172.997 174.613 -1.616 RESID 147 (R): CA 53.454 53.454 54.273 -0.819 RESID 147 (R): CB 34.273 34.273 31.736 2.537 RESID 147 (R): H 8.922 8.922 8.572 0.350 RESID 148 (L): N 119.958 119.958 117.462 2.496 RESID 148 (L): HA 6.200 6.200 6.086 0.114 RESID 148 (L): C 175.544 175.544 175.281 0.263 RESID 148 (L): CA 54.601 54.601 53.848 0.753 RESID 148 (L): CB 46.908 46.908 46.771 0.137 RESID 148 (L): H 9.242 9.242 9.116 0.126 RESID 149 (K): N 116.000 116.000 115.722 0.278 RESID 149 (K): HA 4.945 4.945 4.745 0.200 RESID 149 (K): C 172.459 172.459 173.245 -0.786 RESID 149 (K): CA 54.828 54.828 54.283 0.545 RESID 149 (K): CB 32.809 32.809 34.395 -1.586 RESID 149 (K): H 8.399 8.399 8.557 -0.158 RESID 150 (P): HA 4.103 4.103 4.538 -0.435 RESID 150 (P): C 178.630 178.630 178.403 0.227 RESID 150 (P): CA 61.651 61.651 61.849 -0.198 RESID 150 (P): CB 31.521 31.521 32.067 -0.546 RESID 151 (E): N 125.100 125.100 122.401 2.699 RESID 151 (E): HA 3.580 3.580 3.846 -0.266 RESID 151 (E): C 176.912 176.912 176.959 -0.047 RESID 151 (E): CA 60.163 60.163 58.795 1.368 RESID 151 (E): CB 30.024 30.024 28.881 1.143 RESID 151 (E): H 8.865 8.865 8.622 0.243 RESID 152 (K): N 113.857 113.857 116.570 -2.713 RESID 152 (K): HA 4.150 4.150 4.271 -0.121 RESID 152 (K): C 176.530 176.530 176.110 0.420 RESID 152 (K): CA 56.088 56.088 55.760 0.328 RESID 152 (K): CB 31.681 31.681 31.915 -0.234 RESID 152 (K): H 8.356 8.356 8.061 0.295 RESID 153 (A): N 121.720 121.720 122.548 -0.828 RESID 153 (A): HA 4.252 4.252 4.357 -0.105 RESID 153 (A): C 177.098 177.098 177.316 -0.218 RESID 153 (A): CA 51.651 51.651 51.818 -0.167 RESID 153 (A): CB 20.289 20.289 19.945 0.344 RESID 153 (A): H 7.359 7.359 7.747 -0.388 RESID 154 (A): HA 4.171 4.171 4.175 -0.004 RESID 154 (A): C 177.719 177.719 176.712 1.007 RESID 154 (A): CA 53.285 53.285 52.767 0.518 RESID 154 (A): CB 19.767 19.767 18.973 0.794 RESID 155 (E): N 115.658 115.658 116.761 -1.103 RESID 155 (E): HA 4.556 4.556 4.466 0.090 RESID 155 (E): C 174.857 174.857 174.821 0.036 RESID 155 (E): CA 54.771 54.771 54.335 0.436 RESID 155 (E): CB 32.247 32.247 31.723 0.524 RESID 155 (E): H 7.527 7.527 7.515 0.012 RESID 156 (W): N 121.007 121.007 121.036 -0.029 RESID 156 (W): HA 4.334 4.334 4.614 -0.280 RESID 156 (W): C 176.227 176.227 176.024 0.203 RESID 156 (W): CA 56.986 56.986 56.831 0.155 RESID 156 (W): CB 31.064 31.064 30.554 0.510 RESID 156 (W): H 8.499 8.499 8.388 0.111 RESID 157 (E): N 123.107 123.107 122.819 0.288 RESID 157 (E): HA 4.689 4.689 4.746 -0.057 RESID 157 (E): C 174.904 174.904 175.395 -0.491 RESID 157 (E): CA 55.797 55.797 55.035 0.762 RESID 157 (E): CB 31.671 31.671 31.568 0.103 RESID 157 (E): H 8.930 8.930 8.996 -0.066 RESID 158 (I): N 124.822 124.822 127.765 -2.943 RESID 158 (I): HA 4.972 4.972 4.208 0.764 RESID 158 (I): C 175.938 175.938 176.070 -0.132 RESID 158 (I): CA 60.029 60.029 61.115 -1.086 RESID 158 (I): CB 39.652 39.652 38.522 1.130 RESID 158 (I): H 8.371 8.371 8.782 -0.411 RESID 159 (H): N 125.647 125.647 126.647 -1.000 RESID 159 (H): HA 4.750 4.750 4.917 -0.167 RESID 159 (H): C 173.704 173.704 173.562 0.142 RESID 159 (H): CA 54.910 54.910 54.673 0.237 RESID 159 (H): CB 34.940 34.940 33.546 1.394 RESID 159 (H): H 9.326 9.326 9.305 0.021 RESID 160 (F): N 124.930 124.930 121.423 3.507 RESID 160 (F): HA 4.897 4.897 4.663 0.234 RESID 160 (F): C 174.606 174.606 174.623 -0.017 RESID 160 (F): CA 58.097 58.097 56.980 1.117 RESID 160 (F): CB 39.192 39.192 41.285 -2.093 RESID 160 (F): H 9.207 9.207 8.699 0.508 RESID 161 (A): N 130.696 130.696 129.920 0.776 RESID 161 (A): HA 4.645 4.645 4.426 0.219 RESID 161 (A): C 177.327 177.327 176.875 0.452 RESID 161 (A): CA 51.333 51.333 52.703 -1.370 RESID 161 (A): CB 19.696 19.696 20.351 -0.655 RESID 161 (A): H 8.371 8.371 8.205 0.166 RESID 162 (G): N 105.725 105.725 107.248 -1.523 RESID 162 (G): C 173.920 173.920 173.616 0.304 RESID 162 (G): CA 47.245 47.245 45.118 2.127 RESID 162 (G): H 6.059 6.059 7.238 -1.179 RESID 163 (Q): N 122.418 122.418 125.215 -2.797 RESID 163 (Q): HA 5.120 5.120 4.549 0.571 RESID 163 (Q): C 176.832 176.832 175.019 1.813 RESID 163 (Q): CA 55.887 55.887 55.063 0.824 RESID 163 (Q): CB 30.063 30.063 27.593 2.470 RESID 163 (Q): H 9.029 9.029 8.596 0.433 RESID 164 (Q): N 119.220 119.220 119.880 -0.660 RESID 164 (Q): HA 4.373 4.373 4.621 -0.248 RESID 164 (Q): C 173.020 173.020 174.304 -1.284 RESID 164 (Q): CA 56.025 56.025 54.975 1.050 RESID 164 (Q): CB 30.868 30.868 31.362 -0.494 RESID 164 (Q): H 7.746 7.746 7.888 -0.142 RESID 165 (T): N 104.368 104.368 110.073 -5.705 RESID 165 (T): HA 3.264 3.264 3.738 -0.474 RESID 165 (T): C 171.726 171.726 172.321 -0.595 RESID 165 (T): CA 58.963 58.963 61.100 -2.137 RESID 165 (T): CB 66.777 66.777 68.373 -1.596 RESID 165 (T): H 7.716 7.716 8.309 -0.593 RESID 166 (E): N 113.260 113.260 118.653 -5.393 RESID 166 (E): HA 4.597 4.597 4.749 -0.152 RESID 166 (E): C 174.977 174.977 174.675 0.302 RESID 166 (E): CA 53.742 53.742 54.129 -0.387 RESID 166 (E): CB 33.177 33.177 32.891 0.286 RESID 166 (E): H 6.562 6.562 7.371 -0.809 RESID 167 (F): N 122.043 122.043 123.872 -1.829 RESID 167 (F): HA 4.545 4.545 4.924 -0.379 RESID 167 (F): C 172.620 172.620 173.724 -1.104 RESID 167 (F): CA 58.957 58.957 56.573 2.384 RESID 167 (F): CB 45.667 45.667 43.796 1.871 RESID 167 (F): H 9.385 9.385 9.154 0.231 RESID 168 (K): N 122.342 122.342 124.423 -2.081 RESID 168 (K): HA 5.667 5.667 5.465 0.202 RESID 168 (K): C 174.656 174.656 175.074 -0.418 RESID 168 (K): CA 54.701 54.701 53.535 1.166 RESID 168 (K): CB 35.338 35.338 34.641 0.697 RESID 168 (K): H 7.129 7.129 7.634 -0.505 RESID 169 (I): N 122.191 122.191 123.049 -0.858 RESID 169 (I): HA 4.334 4.334 4.230 0.104 RESID 169 (I): C 175.258 175.258 175.198 0.060 RESID 169 (I): CA 59.091 59.091 58.565 0.526 RESID 169 (I): CB 39.295 39.295 39.712 -0.418 RESID 169 (I): H 8.978 8.978 8.766 0.212 RESID 170 (L): N 126.298 126.298 125.607 0.691 RESID 170 (L): HA 4.647 4.647 4.632 0.015 RESID 170 (L): C 176.979 176.979 178.076 -1.097 RESID 170 (L): CA 56.171 56.171 55.689 0.482 RESID 170 (L): CB 43.187 43.187 42.856 0.331 RESID 170 (L): H 8.647 8.647 8.697 -0.050 RESID 171 (S): N 112.997 112.997 116.289 -3.292 RESID 171 (S): HA 4.792 4.792 4.518 0.274 RESID 171 (S): C 172.975 172.975 173.287 -0.312 RESID 171 (S): CA 57.259 57.259 58.163 -0.904 RESID 171 (S): CB 62.829 62.829 62.153 0.676 RESID 171 (S): H 7.438 7.438 8.162 -0.724 RESID 172 (L): N 124.862 124.862 122.993 1.869 RESID 172 (L): HA 4.454 4.454 4.290 0.164 RESID 172 (L): C 175.166 175.166 176.082 -0.916 RESID 172 (L): CA 53.276 53.276 52.836 0.440 RESID 172 (L): CB 45.925 45.925 43.016 2.909 RESID 172 (L): H 7.932 7.932 7.547 0.385 RESID 173 (H): N 120.512 120.512 121.885 -1.373 RESID 173 (H): HA 5.027 5.027 4.905 0.122 RESID 173 (H): C 173.227 173.227 172.818 0.409 RESID 173 (H): CA 53.512 53.512 53.563 -0.051 RESID 173 (H): CB 30.896 30.896 32.174 -1.278 RESID 173 (H): H 8.350 8.350 8.603 -0.253 RESID 174 (P): HA 4.194 4.194 4.308 -0.114 RESID 174 (P): C 178.280 178.280 177.599 0.681 RESID 174 (P): CA 63.005 63.005 63.852 -0.847 RESID 174 (P): CB 32.946 32.946 31.753 1.194 RESID 175 (G): N 109.449 109.449 113.572 -4.123 RESID 175 (G): C 173.983 173.983 173.951 0.032 RESID 175 (G): CA 46.309 46.309 44.999 1.310 RESID 175 (G): H 7.323 7.323 8.850 -1.527 RESID 176 (Q): N 116.806 116.806 119.520 -2.714 RESID 176 (Q): HA 4.564 4.564 4.573 -0.009 RESID 176 (Q): C 174.210 174.210 174.678 -0.468 RESID 176 (Q): CA 54.321 54.321 53.710 0.611 RESID 176 (Q): CB 30.805 30.805 31.816 -1.011 RESID 176 (Q): H 7.122 7.122 7.658 -0.536 RESID 177 (K): N 123.628 123.628 124.749 -1.121 RESID 177 (K): HA 4.989 4.989 4.733 0.256 RESID 177 (K): C 175.461 175.461 175.342 0.119 RESID 177 (K): CA 55.580 55.580 56.440 -0.860 RESID 177 (K): CB 33.369 33.369 33.339 0.030 RESID 177 (K): H 8.679 8.679 8.701 -0.022 RESID 178 (Y): N 126.820 126.820 125.290 1.530 RESID 178 (Y): HA 5.084 5.084 5.039 0.045 RESID 178 (Y): C 174.883 174.883 174.844 0.039 RESID 178 (Y): CA 57.082 57.082 56.794 0.289 RESID 178 (Y): CB 41.952 41.952 40.969 0.983 RESID 178 (Y): H 9.407 9.407 9.257 0.150 RESID 179 (L): N 119.285 119.285 125.682 -6.397 RESID 179 (L): HA 4.993 4.993 4.983 0.010 RESID 179 (L): C 176.372 176.372 175.929 0.443 RESID 179 (L): CA 54.686 54.686 54.395 0.291 RESID 179 (L): CB 45.287 45.287 42.675 2.612 RESID 179 (L): H 8.457 8.457 9.096 -0.639 RESID 180 (V): N 119.136 119.136 118.007 1.129 RESID 180 (V): HA 5.167 5.167 5.329 -0.162 RESID 180 (V): C 175.007 175.007 174.522 0.485 RESID 180 (V): CA 60.829 60.829 59.137 1.692 RESID 180 (V): CB 35.132 35.132 35.251 -0.119 RESID 180 (V): H 8.442 8.442 9.198 -0.756 RESID 181 (Q): N 121.769 121.769 122.026 -0.257 RESID 181 (Q): HA 4.365 4.365 4.977 -0.612 RESID 181 (Q): C 172.935 172.935 173.669 -0.734 RESID 181 (Q): CA 55.052 55.052 54.428 0.624 RESID 181 (Q): CB 36.079 36.079 33.135 2.944 RESID 181 (Q): H 8.986 8.986 8.647 0.339 RESID 182 (V): N 116.946 116.946 121.409 -4.463 RESID 182 (V): HA 5.444 5.444 4.893 0.551 RESID 182 (V): C 172.842 172.842 174.234 -1.392 RESID 182 (V): CA 59.501 59.501 59.278 0.223 RESID 182 (V): CB 35.973 35.973 33.456 2.517 RESID 182 (V): H 8.425 8.425 8.523 -0.098 RESID 183 (R): N 122.701 122.701 126.920 -4.219 RESID 183 (R): HA 4.586 4.586 4.284 0.302 RESID 183 (R): C 173.613 173.613 173.938 -0.325 RESID 183 (R): CA 54.760 54.760 53.281 1.479 RESID 183 (R): CB 33.484 33.484 33.032 0.452 RESID 183 (R): H 8.853 8.853 8.711 0.142 RESID 184 (C): N 113.995 113.995 119.249 -5.254 RESID 184 (C): HA 6.281 6.281 5.569 0.712 RESID 184 (C): C 172.060 172.060 173.772 -1.712 RESID 184 (C): CA 54.763 54.763 55.296 -0.533 RESID 184 (C): CB 34.453 34.453 32.003 2.450 RESID 184 (C): H 8.869 8.869 8.317 0.552 RESID 185 (K): N 119.231 119.231 119.631 -0.400 RESID 185 (K): HA 4.650 4.650 5.241 -0.591 RESID 185 (K): C 172.274 172.274 174.071 -1.797 RESID 185 (K): CA 53.192 53.192 53.735 -0.543 RESID 185 (K): CB 33.530 33.530 32.965 0.565 RESID 185 (K): H 8.680 8.680 8.021 0.659 RESID 186 (P): HA 4.874 4.874 4.528 0.346 RESID 186 (P): C 177.163 177.163 176.861 0.302 RESID 186 (P): CA 60.867 60.867 61.890 -1.023 RESID 186 (P): CB 31.041 31.041 32.037 -0.996 RESID 187 (D): N 121.615 121.615 117.612 4.003 RESID 187 (D): HA 4.571 4.571 3.707 0.864 RESID 187 (D): C 176.587 176.587 175.912 0.675 RESID 187 (D): CA 56.898 56.898 55.983 0.915 RESID 187 (D): CB 40.161 40.161 39.755 0.406 RESID 187 (D): H 8.377 8.377 8.338 0.039 RESID 188 (H): N 115.767 115.767 116.485 -0.718 RESID 188 (H): HA 4.487 4.487 4.384 0.103 RESID 188 (H): C 174.877 174.877 174.871 0.006 RESID 188 (H): CA 56.060 56.060 56.501 -0.441 RESID 188 (H): CB 29.064 29.064 30.490 -1.426 RESID 188 (H): H 8.020 8.020 7.661 0.359 RESID 189 (G): N 108.492 108.492 105.409 3.083 RESID 189 (G): C 171.977 171.977 172.314 -0.337 RESID 189 (G): CA 44.356 44.356 44.861 -0.505 RESID 189 (G): H 7.648 7.648 7.142 0.506 RESID 190 (Y): N 120.823 120.823 121.931 -1.108 RESID 190 (Y): HA 4.589 4.589 4.377 0.212 RESID 190 (Y): C 174.685 174.685 175.677 -0.992 RESID 190 (Y): CA 55.924 55.924 57.165 -1.241 RESID 190 (Y): CB 40.462 40.462 40.162 0.300 RESID 190 (Y): H 8.265 8.265 7.843 0.422 RESID 191 (W): N 117.501 117.501 119.447 -1.946 RESID 191 (W): HA 4.399 4.399 4.935 -0.536 RESID 191 (W): C 178.522 178.522 175.510 3.012 RESID 191 (W): CA 57.620 57.620 55.824 1.796 RESID 191 (W): CB 30.530 30.530 30.741 -0.211 RESID 191 (W): H 7.637 7.637 7.946 -0.309 RESID 192 (S): N 117.327 117.327 118.261 -0.934 RESID 192 (S): HA 4.314 4.314 4.423 -0.109 RESID 192 (S): C 173.924 173.924 173.922 0.002 RESID 192 (S): CA 57.840 57.840 58.071 -0.231 RESID 192 (S): CB 67.312 67.312 64.039 3.273 RESID 192 (S): H 9.755 9.755 8.588 1.167 RESID 193 (A): N 120.747 120.747 123.758 -3.011 RESID 193 (A): HA 4.134 4.134 4.829 -0.695 RESID 193 (A): C 178.311 178.311 174.856 3.455 RESID 193 (A): CA 52.387 52.387 51.753 0.634 RESID 193 (A): CB 18.821 18.821 20.413 -1.592 RESID 193 (A): H 8.824 8.824 7.543 1.281 RESID 194 (W): N 120.634 120.634 119.306 1.328 RESID 194 (W): HA 4.314 4.314 5.148 -0.834 RESID 194 (W): C 177.944 177.944 175.740 2.204 RESID 194 (W): CA 57.825 57.825 57.122 0.703 RESID 194 (W): CB 29.702 29.702 31.538 -1.837 RESID 194 (W): H 8.118 8.118 8.432 -0.314 RESID 195 (S): N 118.649 118.649 113.905 4.744 RESID 195 (S): HA 4.372 4.372 4.677 -0.305 RESID 195 (S): C 170.132 170.132 172.516 -2.384 RESID 195 (S): CA 57.851 57.851 59.226 -1.375 RESID 195 (S): CB 62.213 62.213 62.716 -0.503 RESID 195 (S): H 9.327 9.327 8.572 0.755 RESID 196 (P): HA 4.585 4.585 4.487 0.098 RESID 196 (P): C 178.242 178.242 175.045 3.197 RESID 196 (P): CA 63.403 63.403 62.634 0.769 RESID 196 (P): CB 31.405 31.405 30.494 0.911 RESID 197 (A): N 127.219 127.219 127.965 -0.746 RESID 197 (A): HA 4.680 4.680 4.527 0.153 RESID 197 (A): C 178.043 178.043 176.926 1.117 RESID 197 (A): CA 52.309 52.309 51.004 1.305 RESID 197 (A): CB 18.973 18.973 19.446 -0.473 RESID 197 (A): H 9.001 9.001 7.913 1.088 RESID 198 (T): N 118.178 118.178 121.050 -2.872 RESID 198 (T): HA 4.598 4.598 4.568 0.030 RESID 198 (T): C 172.242 172.242 173.132 -0.890 RESID 198 (T): CA 61.440 61.440 61.552 -0.112 RESID 198 (T): CB 70.945 70.945 70.253 0.692 RESID 198 (T): H 8.617 8.617 8.700 -0.083 RESID 199 (F): N 123.141 123.141 125.879 -2.738 RESID 199 (F): HA 5.867 5.867 5.031 0.836 RESID 199 (F): C 175.273 175.273 175.626 -0.353 RESID 199 (F): CA 55.877 55.877 57.592 -1.715 RESID 199 (F): CB 42.052 42.052 40.092 1.960 RESID 199 (F): H 8.419 8.419 8.876 -0.457 RESID 200 (I): N 118.251 118.251 125.225 -6.974 RESID 200 (I): HA 4.674 4.674 4.598 0.076 RESID 200 (I): C 171.732 171.732 174.307 -2.575 RESID 200 (I): CA 58.046 58.046 59.069 -1.023 RESID 200 (I): CB 41.631 41.631 42.310 -0.679 RESID 200 (I): H 8.940 8.940 9.200 -0.260 RESID 201 (Q): N 127.961 127.961 127.556 0.405 RESID 201 (Q): HA 4.592 4.592 4.605 -0.013 RESID 201 (Q): C 174.363 174.363 175.411 -1.048 RESID 201 (Q): CA 54.484 54.484 54.352 0.132 RESID 201 (Q): CB 29.320 29.320 29.457 -0.137 RESID 201 (Q): H 8.641 8.641 8.594 0.047 RESID 202 (I): N 129.177 129.177 126.656 2.521 RESID 202 (I): HA 4.406 4.406 4.445 -0.039 RESID 202 (I): C 175.609 175.609 174.698 0.911 RESID 202 (I): CA 56.023 56.023 56.832 -0.809 RESID 202 (I): CB 35.689 35.689 37.393 -1.704 RESID 202 (I): H 8.676 8.676 8.456 0.220 RESID 203 (P): HA 4.578 4.578 4.625 -0.047 RESID 203 (P): CB 33.030 33.030 32.951 0.079 RESID 204 (S): N 115.204 115.204 115.473 -0.269 RESID 204 (S): HA 4.108 4.108 4.254 -0.146 RESID 204 (S): C 173.757 173.757 175.547 -1.790 RESID 204 (S): CA 60.355 60.355 60.542 -0.187 RESID 204 (S): CB 63.094 63.094 63.050 0.044 RESID 204 (S): H 7.914 7.914 8.798 -0.884 RESID 205 (D): N 118.737 118.737 119.965 -1.228 RESID 205 (D): HA 4.659 4.659 4.590 0.069 RESID 205 (D): C 175.704 175.704 176.099 -0.395 RESID 205 (D): CA 53.229 53.229 54.893 -1.664 RESID 205 (D): CB 40.152 40.152 40.161 -0.009 RESID 205 (D): H 8.244 8.244 8.351 -0.107 RESID 206 (F): N 120.285 120.285 118.808 1.477 RESID 206 (F): HA 4.411 4.411 4.389 0.022 RESID 206 (F): C 174.781 174.781 174.607 0.174 RESID 206 (F): CA 58.706 58.706 58.883 -0.177 RESID 206 (F): CB 40.075 40.075 39.345 0.730 RESID 206 (F): H 7.595 7.595 7.727 -0.132 RESID 207 (T): N 115.253 115.253 111.262 3.991 RESID 207 (T): HA 4.294 4.294 4.443 -0.149 RESID 207 (T): C 173.714 173.714 174.680 -0.966 RESID 207 (T): CA 61.742 61.742 61.771 -0.029 RESID 207 (T): CB 70.070 70.070 70.019 0.051 RESID 207 (T): H 7.812 7.812 7.394 0.418 RESID 208 (M): N 122.575 122.575 114.097 8.478 RESID 208 (M): HA 4.555 4.555 4.104 0.451 RESID 208 (M): C 175.656 175.656 174.013 1.643 RESID 208 (M): CA 55.451 55.451 55.907 -0.456 RESID 208 (M): CB 33.175 33.175 30.859 2.316 RESID 208 (M): H 8.391 8.391 8.411 -0.020 RESID 209 (N): N 120.351 120.351 116.233 4.118 RESID 209 (N): HA 4.785 4.785 4.836 -0.051 RESID 209 (N): C 173.846 173.846 174.460 -0.614 RESID 209 (N): CA 53.341 53.341 52.293 1.048 RESID 209 (N): CB 39.600 39.600 40.335 -0.735 RESID 209 (N): H 8.442 8.442 7.753 0.689 N HA C CA CB H RESID 100 (I): -2.965 0.074 0.226 -1.204 0.946 -0.056 RESID 101 (V): -1.550 -0.285 0.343 1.788 -3.190 0.269 RESID 102 (Q): -2.997 0.250 -1.396 -1.169 1.510 -0.381 RESID 103 (P): ----- 0.128 -0.436 -2.040 -0.293 ----- RESID 104 (D): 2.576 0.005 -2.071 2.152 -1.747 -0.055 RESID 106 (P): ----- -0.144 -2.246 -0.603 0.008 ----- RESID 107 (L): 0.160 -0.311 -0.225 0.683 1.630 -0.818 RESID 108 (E): -2.893 -0.177 -0.166 -0.637 -0.013 -0.210 RESID 109 (L): -0.667 0.501 0.698 1.392 0.413 -0.072 RESID 110 (A): 0.903 0.028 0.222 0.498 0.400 0.684 RESID 111 (V): -7.100 0.416 -0.678 -1.833 1.373 -0.067 RESID 112 (E): -5.553 -0.092 -0.010 0.979 0.517 -0.120 RESID 113 (V): -1.935 0.400 0.295 -0.379 -1.130 0.373 RESID 114 (K): -1.503 -0.101 -0.068 -0.297 0.579 -0.015 RESID 115 (Q): -4.175 0.091 -1.781 -0.655 0.311 -0.169 RESID 116 (P): ----- 0.142 0.617 -0.899 0.333 ----- RESID 117 (E): 1.979 0.192 0.921 1.413 0.270 0.818 RESID 118 (D): -4.728 0.210 -0.510 -2.966 -0.159 -0.323 RESID 119 (R): -5.204 0.166 -1.034 -0.703 0.990 -0.293 RESID 120 (K): -1.593 0.198 -1.598 -1.096 0.107 -0.395 RESID 121 (P): ----- 0.200 -0.283 0.580 -0.064 ----- RESID 122 (Y): -3.670 -0.183 -0.482 -0.164 -0.462 -0.424 RESID 123 (L): -1.602 0.240 -1.052 -0.369 -0.025 0.105 RESID 124 (W): -1.327 0.230 -0.707 0.733 1.061 0.279 RESID 125 (I): -0.977 0.299 -1.103 -0.343 2.251 -0.326 RESID 126 (K): -3.202 0.057 -0.732 0.988 0.775 -0.187 RESID 127 (W): -7.494 -0.767 -1.250 3.026 -1.934 0.348 RESID 128 (S): -3.616 0.293 -1.687 -0.621 0.157 -0.115 RESID 129 (P): ----- 0.075 ----- ----- ----- ----- RESID 130 (P): ----- 0.007 -1.176 -0.582 0.268 ----- RESID 131 (T): -4.817 0.071 -0.802 -2.492 0.384 -0.302 RESID 132 (L): 4.240 -0.017 0.803 -0.047 0.726 0.402 RESID 133 (I): -0.432 -0.066 -0.075 0.681 -0.561 -0.537 RESID 134 (D): 0.943 0.088 0.409 -0.303 0.286 0.113 RESID 135 (L): 5.138 -0.366 2.048 2.873 -2.033 0.615 RESID 136 (K): -2.441 -0.147 0.886 0.353 -0.064 -0.328 RESID 137 (T): -4.234 -1.266 -1.037 1.460 -1.904 -0.228 RESID 138 (G): -0.690 ----- -1.860 -0.228 ----- -0.240 RESID 139 (W): -1.395 0.028 -0.943 -1.627 -1.059 0.057 RESID 140 (F): 1.485 -0.236 1.590 -0.128 -2.146 0.306 RESID 141 (T): -4.176 -0.088 0.672 1.167 -0.901 0.797 RESID 142 (L): -3.673 0.297 -0.404 -0.671 2.028 -0.517 RESID 143 (L): -7.129 -0.160 1.151 -1.082 0.206 0.175 RESID 144 (Y): -5.173 0.680 0.413 1.064 2.482 0.103 RESID 145 (E): -2.053 0.050 -1.035 0.376 1.845 -0.953 RESID 146 (I): -6.743 -0.003 0.352 -1.408 2.061 -0.436 RESID 147 (R): -6.511 0.596 -1.616 -0.819 2.537 0.350 RESID 148 (L): 2.496 0.114 0.263 0.753 0.137 0.126 RESID 149 (K): 0.278 0.200 -0.786 0.545 -1.586 -0.158 RESID 150 (P): ----- -0.435 0.227 -0.198 -0.546 ----- RESID 151 (E): 2.699 -0.266 -0.047 1.368 1.143 0.243 RESID 152 (K): -2.713 -0.121 0.420 0.328 -0.234 0.295 RESID 153 (A): -0.828 -0.105 -0.218 -0.167 0.344 -0.388 RESID 154 (A): ----- -0.004 1.007 0.518 0.794 ----- RESID 155 (E): -1.103 0.090 0.036 0.436 0.524 0.012 RESID 156 (W): -0.029 -0.280 0.203 0.155 0.510 0.111 RESID 157 (E): 0.288 -0.057 -0.491 0.762 0.103 -0.066 RESID 158 (I): -2.943 0.764 -0.132 -1.086 1.130 -0.411 RESID 159 (H): -1.000 -0.167 0.142 0.237 1.394 0.021 RESID 160 (F): 3.507 0.234 -0.017 1.117 -2.093 0.508 RESID 161 (A): 0.776 0.219 0.452 -1.370 -0.655 0.166 RESID 162 (G): -1.523 ----- 0.304 2.127 ----- -1.179 RESID 163 (Q): -2.797 0.571 1.813 0.824 2.470 0.433 RESID 164 (Q): -0.660 -0.248 -1.284 1.050 -0.494 -0.142 RESID 165 (T): -5.705 -0.474 -0.595 -2.137 -1.596 -0.593 RESID 166 (E): -5.393 -0.152 0.302 -0.387 0.286 -0.809 RESID 167 (F): -1.829 -0.379 -1.104 2.384 1.871 0.231 RESID 168 (K): -2.081 0.202 -0.418 1.166 0.697 -0.505 RESID 169 (I): -0.858 0.104 0.060 0.526 -0.418 0.212 RESID 170 (L): 0.691 0.015 -1.097 0.482 0.331 -0.050 RESID 171 (S): -3.292 0.274 -0.312 -0.904 0.676 -0.724 RESID 172 (L): 1.869 0.164 -0.916 0.440 2.909 0.385 RESID 173 (H): -1.373 0.122 0.409 -0.051 -1.278 -0.253 RESID 174 (P): ----- -0.114 0.681 -0.847 1.194 ----- RESID 175 (G): -4.123 ----- 0.032 1.310 ----- -1.527 RESID 176 (Q): -2.714 -0.009 -0.468 0.611 -1.011 -0.536 RESID 177 (K): -1.121 0.256 0.119 -0.860 0.030 -0.022 RESID 178 (Y): 1.530 0.045 0.039 0.289 0.983 0.150 RESID 179 (L): -6.397 0.010 0.443 0.291 2.612 -0.639 RESID 180 (V): 1.129 -0.162 0.485 1.692 -0.119 -0.756 RESID 181 (Q): -0.257 -0.612 -0.734 0.624 2.944 0.339 RESID 182 (V): -4.463 0.551 -1.392 0.223 2.517 -0.098 RESID 183 (R): -4.219 0.302 -0.325 1.479 0.452 0.142 RESID 184 (C): -5.254 0.712 -1.712 -0.533 2.450 0.552 RESID 185 (K): -0.400 -0.591 -1.797 -0.543 0.565 0.659 RESID 186 (P): ----- 0.346 0.302 -1.023 -0.996 ----- RESID 187 (D): 4.003 0.864 0.675 0.915 0.406 0.039 RESID 188 (H): -0.718 0.103 0.006 -0.441 -1.426 0.359 RESID 189 (G): 3.083 ----- -0.337 -0.505 ----- 0.506 RESID 190 (Y): -1.108 0.212 -0.992 -1.241 0.300 0.422 RESID 191 (W): -1.946 -0.536 3.012 1.796 -0.211 -0.309 RESID 192 (S): -0.934 -0.109 0.002 -0.231 3.273 1.167 RESID 193 (A): -3.011 -0.695 3.455 0.634 -1.592 1.281 RESID 194 (W): 1.328 -0.834 2.204 0.703 -1.837 -0.314 RESID 195 (S): 4.744 -0.305 -2.384 -1.375 -0.503 0.755 RESID 196 (P): ----- 0.098 3.197 0.769 0.911 ----- RESID 197 (A): -0.746 0.153 1.117 1.305 -0.473 1.088 RESID 198 (T): -2.872 0.030 -0.890 -0.112 0.692 -0.083 RESID 199 (F): -2.738 0.836 -0.353 -1.715 1.960 -0.457 RESID 200 (I): -6.974 0.076 -2.575 -1.023 -0.679 -0.260 RESID 201 (Q): 0.405 -0.013 -1.048 0.132 -0.137 0.047 RESID 202 (I): 2.521 -0.039 0.911 -0.809 -1.704 0.220 RESID 203 (P): ----- -0.047 ----- ----- 0.079 ----- RESID 204 (S): -0.269 -0.146 -1.790 -0.187 0.044 -0.884 RESID 205 (D): -1.228 0.069 -0.395 -1.664 -0.009 -0.107 RESID 206 (F): 1.477 0.022 0.174 -0.177 0.730 -0.132 RESID 207 (T): 3.991 -0.149 -0.966 -0.029 0.051 0.418 RESID 208 (M): 8.478 0.451 1.643 -0.456 2.316 -0.020 RESID 209 (N): 4.118 -0.051 -0.614 1.048 -0.735 0.689 DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 97 Average Difference: 1.371 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 114 Average Difference: -0.031 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 108 Average Difference: 0.177 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 108 Average Difference: -0.055 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 105 Average Difference: -0.263 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 97 Average Difference: 0.017 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.835 -0.211 RESID 99 (Y): C 174.994 174.994 173.901 1.093 RESID 99 (Y): CA 57.524 57.524 57.228 0.296 RESID 99 (Y): CB 38.543 38.543 40.504 -1.961 RESID 100 (I): N 124.242 124.242 126.242 -2.000 RESID 100 (I): HA 4.058 4.058 3.861 0.197 RESID 100 (I): C 174.994 174.994 173.557 1.437 RESID 100 (I): CA 60.621 60.621 61.633 -1.012 RESID 100 (I): CB 38.685 38.685 37.043 1.642 RESID 100 (I): H 8.034 8.034 8.267 -0.233 RESID 101 (V): N 123.770 123.770 124.777 -1.007 RESID 101 (V): HA 4.024 4.024 4.055 -0.031 RESID 101 (V): C 174.457 174.457 174.411 0.046 RESID 101 (V): CA 62.142 62.142 59.899 2.243 RESID 101 (V): CB 32.961 32.961 35.055 -2.094 RESID 101 (V): H 7.858 7.858 7.398 0.460 RESID 102 (Q): N 124.937 124.937 125.719 -0.782 RESID 102 (Q): HA 4.859 4.859 4.583 0.276 RESID 102 (Q): C 173.189 173.189 175.119 -1.930 RESID 102 (Q): CA 52.458 52.458 54.223 -1.765 RESID 102 (Q): CB 30.185 30.185 28.518 1.667 RESID 102 (Q): H 8.269 8.269 8.581 -0.312 RESID 103 (P): HA 4.533 4.533 4.424 0.109 RESID 103 (P): C 175.646 175.646 175.988 -0.342 RESID 103 (P): CA 62.290 62.290 63.933 -1.643 RESID 103 (P): CB 31.983 31.983 32.277 -0.294 RESID 104 (D): N 120.340 120.340 118.781 1.559 RESID 104 (D): HA 4.851 4.851 4.948 -0.097 RESID 104 (D): C 171.565 171.565 174.350 -2.785 RESID 104 (D): CA 53.742 53.742 50.575 3.167 RESID 104 (D): CB 40.258 40.258 42.251 -1.993 RESID 104 (D): H 7.897 7.897 7.784 0.113 RESID 106 (P): HA 4.332 4.332 4.612 -0.280 RESID 106 (P): C 174.091 174.091 176.703 -2.612 RESID 106 (P): CA 62.569 62.569 63.266 -0.697 RESID 106 (P): CB 32.391 32.391 32.298 0.093 RESID 107 (L): N 118.910 118.910 118.418 0.492 RESID 107 (L): HA 4.642 4.642 4.903 -0.261 RESID 107 (L): C 175.964 175.964 176.070 -0.106 RESID 107 (L): CA 53.919 53.919 53.304 0.615 RESID 107 (L): CB 46.315 46.315 45.061 1.254 RESID 107 (L): H 7.793 7.793 8.603 -0.810 RESID 108 (E): N 113.307 113.307 116.342 -3.035 RESID 108 (E): HA 3.805 3.805 3.965 -0.160 RESID 108 (E): C 175.118 175.118 175.280 -0.162 RESID 108 (E): CA 56.418 56.418 56.864 -0.446 RESID 108 (E): CB 27.789 27.789 27.930 -0.141 RESID 108 (E): H 8.539 8.539 8.748 -0.209 RESID 109 (L): N 120.420 120.420 121.448 -1.028 RESID 109 (L): HA 4.903 4.903 4.616 0.287 RESID 109 (L): C 176.238 176.238 175.901 0.337 RESID 109 (L): CA 56.228 56.228 54.893 1.335 RESID 109 (L): CB 42.021 42.021 41.689 0.332 RESID 109 (L): H 8.053 8.053 7.997 0.057 RESID 110 (A): N 132.286 132.286 131.488 0.798 RESID 110 (A): HA 4.833 4.833 4.797 0.036 RESID 110 (A): C 175.560 175.560 175.484 0.076 RESID 110 (A): CA 51.152 51.152 50.801 0.351 RESID 110 (A): CB 21.788 21.788 20.601 1.187 RESID 110 (A): H 9.653 9.653 9.071 0.582 RESID 111 (V): N 116.305 116.305 125.348 -9.043 RESID 111 (V): HA 5.293 5.293 4.810 0.483 RESID 111 (V): C 174.459 174.459 175.595 -1.136 RESID 111 (V): CA 59.146 59.146 61.191 -2.045 RESID 111 (V): CB 35.256 35.256 33.430 1.826 RESID 111 (V): H 8.477 8.477 8.600 -0.123 RESID 112 (E): N 122.235 122.235 126.493 -4.258 RESID 112 (E): HA 4.659 4.659 4.717 -0.058 RESID 112 (E): C 174.581 174.581 174.225 0.356 RESID 112 (E): CA 55.224 55.224 53.964 1.260 RESID 112 (E): CB 34.744 34.744 33.410 1.334 RESID 112 (E): H 8.947 8.947 8.814 0.133 RESID 113 (V): N 124.568 124.568 121.220 3.348 RESID 113 (V): HA 4.441 4.441 4.420 0.021 RESID 113 (V): C 175.480 175.480 175.336 0.144 RESID 113 (V): CA 62.281 62.281 61.440 0.841 RESID 113 (V): CB 31.565 31.565 32.664 -1.099 RESID 113 (V): H 9.044 9.044 8.673 0.371 RESID 114 (K): N 128.676 128.676 127.314 1.362 RESID 114 (K): HA 4.403 4.403 4.448 -0.045 RESID 114 (K): C 174.547 174.547 175.053 -0.506 RESID 114 (K): CA 53.518 53.518 54.218 -0.700 RESID 114 (K): CB 32.995 32.995 33.602 -0.607 RESID 114 (K): H 8.788 8.788 8.801 -0.013 RESID 115 (Q): N 119.854 119.854 122.250 -2.396 RESID 115 (Q): HA 4.691 4.691 4.582 0.109 RESID 115 (Q): C 172.587 172.587 173.932 -1.345 RESID 115 (Q): CA 52.787 52.787 53.931 -1.144 RESID 115 (Q): CB 30.109 30.109 29.148 0.961 RESID 115 (Q): H 8.537 8.537 8.784 -0.247 RESID 116 (P): HA 4.526 4.526 4.381 0.145 RESID 116 (P): C 176.958 176.958 176.494 0.464 RESID 116 (P): CA 62.106 62.106 62.252 -0.146 RESID 116 (P): CB 32.375 32.375 30.123 2.252 RESID 117 (E): N 119.774 119.774 120.253 -0.479 RESID 117 (E): HA 4.079 4.079 3.691 0.388 RESID 117 (E): C 176.961 176.961 177.115 -0.154 RESID 117 (E): CA 58.256 58.256 59.431 -1.175 RESID 117 (E): CB 29.653 29.653 28.513 1.140 RESID 117 (E): H 8.806 8.806 8.259 0.547 RESID 118 (D): N 116.513 116.513 121.105 -4.592 RESID 118 (D): HA 4.482 4.482 4.462 0.020 RESID 118 (D): C 175.271 175.271 177.717 -2.446 RESID 118 (D): CA 54.231 54.231 55.876 -1.645 RESID 118 (D): CB 40.460 40.460 40.882 -0.422 RESID 118 (D): H 8.449 8.449 8.241 0.208 RESID 119 (R): N 115.342 115.342 118.288 -2.946 RESID 119 (R): HA 4.491 4.491 4.357 0.134 RESID 119 (R): C 174.745 174.745 175.348 -0.603 RESID 119 (R): CA 54.806 54.806 55.297 -0.491 RESID 119 (R): CB 32.004 32.004 29.805 2.199 RESID 119 (R): H 7.448 7.448 7.538 -0.090 RESID 120 (K): N 119.981 119.981 115.779 4.202 RESID 120 (K): HA 4.489 4.489 3.966 0.523 RESID 120 (K): C 173.641 173.641 173.969 -0.328 RESID 120 (K): CA 54.621 54.621 56.294 -1.673 RESID 120 (K): CB 31.611 31.611 30.650 0.961 RESID 120 (K): H 7.982 7.982 7.458 0.524 RESID 121 (P): HA 4.813 4.813 4.631 0.182 RESID 121 (P): C 174.901 174.901 175.540 -0.639 RESID 121 (P): CA 62.720 62.720 62.384 0.336 RESID 121 (P): CB 33.066 33.066 31.978 1.088 RESID 122 (Y): N 111.573 111.573 118.886 -7.313 RESID 122 (Y): HA 5.134 5.134 5.294 -0.160 RESID 122 (Y): C 172.672 172.672 173.096 -0.424 RESID 122 (Y): CA 55.650 55.650 55.759 -0.109 RESID 122 (Y): CB 40.394 40.394 40.873 -0.479 RESID 122 (Y): H 8.287 8.287 8.727 -0.440 RESID 123 (L): N 120.288 120.288 121.784 -1.496 RESID 123 (L): HA 4.907 4.907 4.604 0.303 RESID 123 (L): C 174.277 174.277 175.559 -1.282 RESID 123 (L): CA 53.789 53.789 54.752 -0.963 RESID 123 (L): CB 44.717 44.717 44.271 0.446 RESID 123 (L): H 9.073 9.073 8.812 0.261 RESID 124 (W): N 130.187 130.187 131.494 -1.307 RESID 124 (W): HA 5.555 5.555 5.379 0.176 RESID 124 (W): C 173.810 173.810 174.531 -0.721 RESID 124 (W): CA 55.161 55.161 54.213 0.948 RESID 124 (W): CB 31.383 31.383 30.423 0.960 RESID 124 (W): H 9.628 9.628 9.539 0.089 RESID 125 (I): N 128.941 128.941 129.848 -0.907 RESID 125 (I): HA 4.814 4.814 4.207 0.607 RESID 125 (I): C 173.004 173.004 173.999 -0.995 RESID 125 (I): CA 60.152 60.152 60.824 -0.672 RESID 125 (I): CB 41.018 41.018 38.086 2.932 RESID 125 (I): H 8.867 8.867 9.183 -0.316 RESID 126 (K): N 124.705 124.705 128.249 -3.544 RESID 126 (K): HA 4.553 4.553 4.524 0.029 RESID 126 (K): C 173.764 173.764 174.370 -0.606 RESID 126 (K): CA 55.137 55.137 54.233 0.904 RESID 126 (K): CB 35.952 35.952 35.291 0.661 RESID 126 (K): H 8.789 8.789 8.316 0.473 RESID 127 (W): N 118.127 118.127 124.958 -6.831 RESID 127 (W): HA 5.010 5.010 5.684 -0.674 RESID 127 (W): C 173.354 173.354 175.114 -1.760 RESID 127 (W): CA 57.079 57.079 53.664 3.415 RESID 127 (W): CB 29.480 29.480 31.475 -1.995 RESID 127 (W): H 7.408 7.408 7.547 -0.139 RESID 128 (S): N 113.791 113.791 116.532 -2.741 RESID 128 (S): HA 5.137 5.137 4.840 0.297 RESID 128 (S): C 171.258 171.258 173.051 -1.793 RESID 128 (S): CA 55.299 55.299 54.527 0.772 RESID 128 (S): CB 63.849 63.849 63.988 -0.139 RESID 128 (S): H 8.972 8.972 9.058 -0.086 RESID 129 (P): HA 4.953 4.953 4.718 0.235 RESID 130 (P): HA 4.515 4.515 4.367 0.148 RESID 130 (P): C 176.322 176.322 177.118 -0.796 RESID 130 (P): CA 62.668 62.668 63.173 -0.505 RESID 130 (P): CB 32.077 32.077 32.141 -0.064 RESID 131 (T): N 113.844 113.844 114.453 -0.609 RESID 131 (T): HA 4.147 4.147 4.298 -0.151 RESID 131 (T): C 174.576 174.576 175.406 -0.830 RESID 131 (T): CA 62.833 62.833 64.085 -1.252 RESID 131 (T): CB 69.346 69.346 69.397 -0.051 RESID 131 (T): H 8.128 8.128 8.631 -0.503 RESID 132 (L): N 125.831 125.831 119.337 6.494 RESID 132 (L): HA 4.432 4.432 4.288 0.144 RESID 132 (L): C 176.794 176.794 177.827 -1.033 RESID 132 (L): CA 54.799 54.799 56.043 -1.244 RESID 132 (L): CB 42.344 42.344 42.859 -0.515 RESID 132 (L): H 8.336 8.336 8.672 -0.336 RESID 133 (I): N 121.733 121.733 114.467 7.266 RESID 133 (I): HA 4.070 4.070 3.555 0.515 RESID 133 (I): C 175.690 175.690 175.190 0.500 RESID 133 (I): CA 61.695 61.695 63.999 -2.304 RESID 133 (I): CB 38.553 38.553 37.194 1.359 RESID 133 (I): H 8.054 8.054 7.480 0.574 RESID 134 (D): N 121.852 121.852 119.907 1.945 RESID 134 (D): HA 4.573 4.573 4.325 0.248 RESID 134 (D): C 176.011 176.011 175.505 0.506 RESID 134 (D): CA 54.346 54.346 54.820 -0.474 RESID 134 (D): CB 41.096 41.096 40.455 0.641 RESID 134 (D): H 8.254 8.254 8.193 0.061 RESID 135 (L): N 122.044 122.044 121.614 0.430 RESID 135 (L): HA 4.225 4.225 4.530 -0.305 RESID 135 (L): C 177.779 177.779 178.170 -0.391 RESID 135 (L): CA 55.748 55.748 56.357 -0.609 RESID 135 (L): CB 42.220 42.220 42.832 -0.612 RESID 135 (L): H 8.052 8.052 8.196 -0.144 RESID 136 (K): N 119.589 119.589 118.301 1.288 RESID 136 (K): HA 4.225 4.225 4.013 0.212 RESID 136 (K): C 177.024 177.024 176.257 0.767 RESID 136 (K): CA 57.161 57.161 58.417 -1.256 RESID 136 (K): CB 32.220 32.220 31.798 0.422 RESID 136 (K): H 8.295 8.295 8.329 -0.034 RESID 137 (T): N 112.003 112.003 113.517 -1.514 RESID 137 (T): HA 4.189 4.189 4.508 -0.319 RESID 137 (T): C 174.914 174.914 173.792 1.122 RESID 137 (T): CA 62.152 62.152 61.530 0.622 RESID 137 (T): CB 69.513 69.513 70.441 -0.928 RESID 137 (T): H 7.787 7.787 8.323 -0.536 RESID 138 (G): N 109.975 109.975 109.959 0.016 RESID 138 (G): C 173.470 173.470 174.118 -0.648 RESID 138 (G): CA 45.370 45.370 44.301 1.069 RESID 138 (G): H 8.017 8.017 8.008 0.009 RESID 139 (W): N 119.581 119.581 119.314 0.267 RESID 139 (W): HA 4.634 4.634 4.756 -0.122 RESID 139 (W): C 175.349 175.349 176.238 -0.889 RESID 139 (W): CA 56.762 56.762 56.933 -0.171 RESID 139 (W): CB 29.199 29.199 30.333 -1.134 RESID 139 (W): H 7.787 7.787 8.575 -0.788 RESID 140 (F): N 119.509 119.509 120.239 -0.730 RESID 140 (F): HA 4.675 4.675 4.546 0.129 RESID 140 (F): C 174.658 174.658 175.350 -0.692 RESID 140 (F): CA 57.106 57.106 58.532 -1.426 RESID 140 (F): CB 40.150 40.150 39.965 0.185 RESID 140 (F): H 7.871 7.871 8.084 -0.213 RESID 141 (T): N 116.290 116.290 118.738 -2.448 RESID 141 (T): HA 4.323 4.323 4.209 0.114 RESID 141 (T): C 173.009 173.009 172.561 0.448 RESID 141 (T): CA 61.830 61.830 59.172 2.659 RESID 141 (T): CB 70.489 70.489 71.313 -0.824 RESID 141 (T): H 8.380 8.380 7.830 0.550 RESID 142 (L): N 124.270 124.270 123.946 0.324 RESID 142 (L): HA 4.519 4.519 4.110 0.409 RESID 142 (L): C 174.651 174.651 175.206 -0.555 RESID 142 (L): CA 53.847 53.847 54.106 -0.259 RESID 142 (L): CB 44.418 44.418 42.574 1.844 RESID 142 (L): H 7.972 7.972 8.313 -0.341 RESID 143 (L): N 120.086 120.086 126.808 -6.722 RESID 143 (L): HA 4.666 4.666 4.918 -0.252 RESID 143 (L): C 176.553 176.553 175.807 0.746 RESID 143 (L): CA 52.236 52.236 52.257 -0.021 RESID 143 (L): CB 44.725 44.725 43.150 1.575 RESID 143 (L): H 8.330 8.330 8.105 0.225 RESID 144 (Y): N 115.644 115.644 119.866 -4.222 RESID 144 (Y): HA 5.650 5.650 4.641 1.009 RESID 144 (Y): C 175.013 175.013 174.500 0.513 RESID 144 (Y): CA 57.301 57.301 56.184 1.117 RESID 144 (Y): CB 43.200 43.200 40.565 2.635 RESID 144 (Y): H 8.674 8.674 9.036 -0.362 RESID 145 (E): N 120.669 120.669 122.371 -1.702 RESID 145 (E): HA 4.835 4.835 4.461 0.374 RESID 145 (E): C 173.623 173.623 174.828 -1.205 RESID 145 (E): CA 54.810 54.810 54.465 0.346 RESID 145 (E): CB 35.923 35.923 33.464 2.459 RESID 145 (E): H 8.186 8.186 8.587 -0.401 RESID 146 (I): N 118.773 118.773 126.167 -7.394 RESID 146 (I): HA 5.069 5.069 4.973 0.096 RESID 146 (I): C 174.840 174.840 174.293 0.547 RESID 146 (I): CA 58.375 58.375 59.896 -1.521 RESID 146 (I): CB 42.256 42.256 39.835 2.421 RESID 146 (I): H 8.707 8.707 9.121 -0.414 RESID 147 (R): N 120.594 120.594 127.997 -7.403 RESID 147 (R): HA 5.882 5.882 5.206 0.676 RESID 147 (R): C 172.997 172.997 174.402 -1.405 RESID 147 (R): CA 53.454 53.454 54.282 -0.828 RESID 147 (R): CB 34.273 34.273 31.338 2.935 RESID 147 (R): H 8.922 8.922 8.935 -0.013 RESID 148 (L): N 119.958 119.958 122.573 -2.615 RESID 148 (L): HA 6.200 6.200 6.158 0.042 RESID 148 (L): C 175.544 175.544 175.017 0.527 RESID 148 (L): CA 54.601 54.601 53.063 1.538 RESID 148 (L): CB 46.908 46.908 46.582 0.326 RESID 148 (L): H 9.242 9.242 9.393 -0.151 RESID 149 (K): N 116.000 116.000 114.970 1.030 RESID 149 (K): HA 4.945 4.945 4.744 0.201 RESID 149 (K): C 172.459 172.459 173.422 -0.963 RESID 149 (K): CA 54.828 54.828 54.460 0.368 RESID 149 (K): CB 32.809 32.809 34.149 -1.340 RESID 149 (K): H 8.399 8.399 8.060 0.339 RESID 150 (P): HA 4.103 4.103 4.087 0.016 RESID 150 (P): C 178.630 178.630 178.198 0.432 RESID 150 (P): CA 61.651 61.651 61.764 -0.113 RESID 150 (P): CB 31.521 31.521 32.164 -0.643 RESID 151 (E): N 125.100 125.100 119.725 5.375 RESID 151 (E): HA 3.580 3.580 3.888 -0.308 RESID 151 (E): C 176.912 176.912 177.622 -0.710 RESID 151 (E): CA 60.163 60.163 58.972 1.191 RESID 151 (E): CB 30.024 30.024 28.707 1.317 RESID 151 (E): H 8.865 8.865 8.281 0.584 RESID 152 (K): N 113.857 113.857 117.920 -4.063 RESID 152 (K): HA 4.150 4.150 4.194 -0.044 RESID 152 (K): C 176.530 176.530 175.576 0.954 RESID 152 (K): CA 56.088 56.088 55.659 0.429 RESID 152 (K): CB 31.681 31.681 32.160 -0.479 RESID 152 (K): H 8.356 8.356 7.911 0.445 RESID 153 (A): N 121.720 121.720 122.300 -0.580 RESID 153 (A): HA 4.252 4.252 4.423 -0.171 RESID 153 (A): C 177.098 177.098 176.712 0.386 RESID 153 (A): CA 51.651 51.651 51.151 0.500 RESID 153 (A): CB 20.289 20.289 19.824 0.465 RESID 153 (A): H 7.359 7.359 7.201 0.158 RESID 154 (A): HA 4.171 4.171 4.206 -0.035 RESID 154 (A): C 177.719 177.719 177.006 0.713 RESID 154 (A): CA 53.285 53.285 52.630 0.655 RESID 154 (A): CB 19.767 19.767 19.165 0.602 RESID 155 (E): N 115.658 115.658 117.503 -1.845 RESID 155 (E): HA 4.556 4.556 4.491 0.065 RESID 155 (E): C 174.857 174.857 174.682 0.175 RESID 155 (E): CA 54.771 54.771 54.905 -0.134 RESID 155 (E): CB 32.247 32.247 30.831 1.416 RESID 155 (E): H 7.527 7.527 7.788 -0.261 RESID 156 (W): N 121.007 121.007 121.281 -0.274 RESID 156 (W): HA 4.334 4.334 4.554 -0.220 RESID 156 (W): C 176.227 176.227 176.093 0.134 RESID 156 (W): CA 56.986 56.986 57.203 -0.217 RESID 156 (W): CB 31.064 31.064 30.396 0.668 RESID 156 (W): H 8.499 8.499 8.371 0.128 RESID 157 (E): N 123.107 123.107 122.873 0.234 RESID 157 (E): HA 4.689 4.689 4.791 -0.102 RESID 157 (E): C 174.904 174.904 175.150 -0.246 RESID 157 (E): CA 55.797 55.797 54.736 1.061 RESID 157 (E): CB 31.671 31.671 31.906 -0.235 RESID 157 (E): H 8.930 8.930 9.123 -0.193 RESID 158 (I): N 124.822 124.822 126.858 -2.036 RESID 158 (I): HA 4.972 4.972 4.697 0.275 RESID 158 (I): C 175.938 175.938 175.721 0.217 RESID 158 (I): CA 60.029 60.029 60.265 -0.236 RESID 158 (I): CB 39.652 39.652 39.440 0.212 RESID 158 (I): H 8.371 8.371 8.691 -0.320 RESID 159 (H): N 125.647 125.647 126.370 -0.723 RESID 159 (H): HA 4.750 4.750 4.964 -0.214 RESID 159 (H): C 173.704 173.704 173.127 0.577 RESID 159 (H): CA 54.910 54.910 54.666 0.244 RESID 159 (H): CB 34.940 34.940 34.113 0.827 RESID 159 (H): H 9.326 9.326 9.522 -0.196 RESID 160 (F): N 124.930 124.930 124.268 0.662 RESID 160 (F): HA 4.897 4.897 4.597 0.300 RESID 160 (F): C 174.606 174.606 175.148 -0.542 RESID 160 (F): CA 58.097 58.097 57.613 0.484 RESID 160 (F): CB 39.192 39.192 40.396 -1.204 RESID 160 (F): H 9.207 9.207 8.916 0.291 RESID 161 (A): N 130.696 130.696 129.105 1.591 RESID 161 (A): HA 4.645 4.645 4.425 0.220 RESID 161 (A): C 177.327 177.327 177.175 0.152 RESID 161 (A): CA 51.333 51.333 52.798 -1.465 RESID 161 (A): CB 19.696 19.696 20.028 -0.332 RESID 161 (A): H 8.371 8.371 8.209 0.162 RESID 162 (G): N 105.725 105.725 106.109 -0.384 RESID 162 (G): C 173.920 173.920 174.187 -0.267 RESID 162 (G): CA 47.245 47.245 45.297 1.948 RESID 162 (G): H 6.059 6.059 7.388 -1.329 RESID 163 (Q): N 122.418 122.418 122.290 0.128 RESID 163 (Q): HA 5.120 5.120 4.702 0.418 RESID 163 (Q): C 176.832 176.832 175.186 1.646 RESID 163 (Q): CA 55.887 55.887 55.730 0.157 RESID 163 (Q): CB 30.063 30.063 29.288 0.775 RESID 163 (Q): H 9.029 9.029 8.681 0.348 RESID 164 (Q): N 119.220 119.220 117.149 2.071 RESID 164 (Q): HA 4.373 4.373 4.457 -0.084 RESID 164 (Q): C 173.020 173.020 175.326 -2.306 RESID 164 (Q): CA 56.025 56.025 54.852 1.173 RESID 164 (Q): CB 30.868 30.868 30.389 0.479 RESID 164 (Q): H 7.746 7.746 7.697 0.049 RESID 165 (T): N 104.368 104.368 108.854 -4.486 RESID 165 (T): HA 3.264 3.264 3.619 -0.355 RESID 165 (T): C 171.726 171.726 172.675 -0.949 RESID 165 (T): CA 58.963 58.963 60.506 -1.543 RESID 165 (T): CB 66.777 66.777 67.974 -1.197 RESID 165 (T): H 7.716 7.716 8.045 -0.329 RESID 166 (E): N 113.260 113.260 117.162 -3.902 RESID 166 (E): HA 4.597 4.597 4.653 -0.056 RESID 166 (E): C 174.977 174.977 174.647 0.330 RESID 166 (E): CA 53.742 53.742 53.835 -0.093 RESID 166 (E): CB 33.177 33.177 32.941 0.236 RESID 166 (E): H 6.562 6.562 7.326 -0.764 RESID 167 (F): N 122.043 122.043 122.584 -0.541 RESID 167 (F): HA 4.545 4.545 4.995 -0.450 RESID 167 (F): C 172.620 172.620 173.390 -0.770 RESID 167 (F): CA 58.957 58.957 56.916 2.041 RESID 167 (F): CB 45.667 45.667 43.923 1.744 RESID 167 (F): H 9.385 9.385 8.936 0.449 RESID 168 (K): N 122.342 122.342 124.651 -2.309 RESID 168 (K): HA 5.667 5.667 5.612 0.054 RESID 168 (K): C 174.656 174.656 175.321 -0.665 RESID 168 (K): CA 54.701 54.701 54.072 0.629 RESID 168 (K): CB 35.338 35.338 34.676 0.662 RESID 168 (K): H 7.129 7.129 7.623 -0.494 RESID 169 (I): N 122.191 122.191 122.376 -0.185 RESID 169 (I): HA 4.334 4.334 4.206 0.128 RESID 169 (I): C 175.258 175.258 174.769 0.489 RESID 169 (I): CA 59.091 59.091 58.995 0.096 RESID 169 (I): CB 39.295 39.295 40.078 -0.783 RESID 169 (I): H 8.978 8.978 8.810 0.168 RESID 170 (L): N 126.298 126.298 126.712 -0.414 RESID 170 (L): HA 4.647 4.647 4.749 -0.102 RESID 170 (L): C 176.979 176.979 177.723 -0.744 RESID 170 (L): CA 56.171 56.171 55.565 0.606 RESID 170 (L): CB 43.187 43.187 42.623 0.564 RESID 170 (L): H 8.647 8.647 8.709 -0.062 RESID 171 (S): N 112.997 112.997 116.812 -3.815 RESID 171 (S): HA 4.792 4.792 4.484 0.308 RESID 171 (S): C 172.975 172.975 173.313 -0.338 RESID 171 (S): CA 57.259 57.259 59.146 -1.887 RESID 171 (S): CB 62.829 62.829 61.411 1.418 RESID 171 (S): H 7.438 7.438 8.150 -0.712 RESID 172 (L): N 124.862 124.862 122.308 2.554 RESID 172 (L): HA 4.454 4.454 4.549 -0.095 RESID 172 (L): C 175.166 175.166 175.483 -0.317 RESID 172 (L): CA 53.276 53.276 53.280 -0.004 RESID 172 (L): CB 45.925 45.925 45.041 0.884 RESID 172 (L): H 7.932 7.932 7.715 0.217 RESID 173 (H): N 120.512 120.512 117.896 2.616 RESID 173 (H): HA 5.027 5.027 5.034 -0.007 RESID 173 (H): C 173.227 173.227 172.778 0.449 RESID 173 (H): CA 53.512 53.512 53.241 0.271 RESID 173 (H): CB 30.896 30.896 32.612 -1.716 RESID 173 (H): H 8.350 8.350 7.948 0.402 RESID 174 (P): HA 4.194 4.194 4.373 -0.179 RESID 174 (P): C 178.280 178.280 177.873 0.407 RESID 174 (P): CA 63.005 63.005 63.621 -0.616 RESID 174 (P): CB 32.946 32.946 31.831 1.115 RESID 175 (G): N 109.449 109.449 113.081 -3.632 RESID 175 (G): C 173.983 173.983 173.666 0.317 RESID 175 (G): CA 46.309 46.309 45.127 1.182 RESID 175 (G): H 7.323 7.323 8.768 -1.445 RESID 176 (Q): N 116.806 116.806 117.813 -1.007 RESID 176 (Q): HA 4.564 4.564 4.740 -0.176 RESID 176 (Q): C 174.210 174.210 174.461 -0.251 RESID 176 (Q): CA 54.321 54.321 53.891 0.430 RESID 176 (Q): CB 30.805 30.805 32.547 -1.742 RESID 176 (Q): H 7.122 7.122 7.649 -0.527 RESID 177 (K): N 123.628 123.628 124.918 -1.290 RESID 177 (K): HA 4.989 4.989 4.894 0.095 RESID 177 (K): C 175.461 175.461 175.361 0.100 RESID 177 (K): CA 55.580 55.580 55.751 -0.171 RESID 177 (K): CB 33.369 33.369 33.769 -0.400 RESID 177 (K): H 8.679 8.679 9.209 -0.530 RESID 178 (Y): N 126.820 126.820 125.319 1.501 RESID 178 (Y): HA 5.084 5.084 4.878 0.206 RESID 178 (Y): C 174.883 174.883 175.256 -0.373 RESID 178 (Y): CA 57.082 57.082 57.009 0.073 RESID 178 (Y): CB 41.952 41.952 40.648 1.304 RESID 178 (Y): H 9.407 9.407 9.469 -0.062 RESID 179 (L): N 119.285 119.285 126.121 -6.836 RESID 179 (L): HA 4.993 4.993 4.822 0.171 RESID 179 (L): C 176.372 176.372 176.104 0.268 RESID 179 (L): CA 54.686 54.686 54.451 0.235 RESID 179 (L): CB 45.287 45.287 42.151 3.136 RESID 179 (L): H 8.457 8.457 8.926 -0.469 RESID 180 (V): N 119.136 119.136 120.198 -1.062 RESID 180 (V): HA 5.167 5.167 5.004 0.163 RESID 180 (V): C 175.007 175.007 174.781 0.226 RESID 180 (V): CA 60.829 60.829 59.540 1.289 RESID 180 (V): CB 35.132 35.132 34.371 0.761 RESID 180 (V): H 8.442 8.442 9.172 -0.730 RESID 181 (Q): N 121.769 121.769 123.994 -2.225 RESID 181 (Q): HA 4.365 4.365 5.179 -0.814 RESID 181 (Q): C 172.935 172.935 173.967 -1.032 RESID 181 (Q): CA 55.052 55.052 54.326 0.726 RESID 181 (Q): CB 36.079 36.079 33.130 2.949 RESID 181 (Q): H 8.986 8.986 8.662 0.324 RESID 182 (V): N 116.946 116.946 122.857 -5.911 RESID 182 (V): HA 5.444 5.444 5.214 0.230 RESID 182 (V): C 172.842 172.842 173.938 -1.096 RESID 182 (V): CA 59.501 59.501 58.951 0.550 RESID 182 (V): CB 35.973 35.973 34.514 1.460 RESID 182 (V): H 8.425 8.425 8.646 -0.221 RESID 183 (R): N 122.701 122.701 127.051 -4.350 RESID 183 (R): HA 4.586 4.586 4.549 0.037 RESID 183 (R): C 173.613 173.613 173.897 -0.284 RESID 183 (R): CA 54.760 54.760 54.749 0.011 RESID 183 (R): CB 33.484 33.484 33.944 -0.460 RESID 183 (R): H 8.853 8.853 8.469 0.384 RESID 184 (C): N 113.995 113.995 121.247 -7.252 RESID 184 (C): HA 6.281 6.281 5.241 1.040 RESID 184 (C): C 172.060 172.060 174.009 -1.949 RESID 184 (C): CA 54.763 54.763 55.979 -1.216 RESID 184 (C): CB 34.453 34.453 31.237 3.216 RESID 184 (C): H 8.869 8.869 8.445 0.424 RESID 185 (K): N 119.231 119.231 118.296 0.935 RESID 185 (K): HA 4.650 4.650 4.626 0.024 RESID 185 (K): C 172.274 172.274 174.067 -1.793 RESID 185 (K): CA 53.192 53.192 53.825 -0.633 RESID 185 (K): CB 33.530 33.530 32.519 1.011 RESID 185 (K): H 8.680 8.680 8.128 0.552 RESID 186 (P): HA 4.874 4.874 4.560 0.314 RESID 186 (P): C 177.163 177.163 176.914 0.249 RESID 186 (P): CA 60.867 60.867 62.802 -1.935 RESID 186 (P): CB 31.041 31.041 32.301 -1.260 RESID 187 (D): N 121.615 121.615 119.508 2.107 RESID 187 (D): HA 4.571 4.571 4.314 0.257 RESID 187 (D): C 176.587 176.587 176.706 -0.119 RESID 187 (D): CA 56.898 56.898 55.562 1.336 RESID 187 (D): CB 40.161 40.161 40.956 -0.795 RESID 187 (D): H 8.377 8.377 8.929 -0.552 RESID 188 (H): N 115.767 115.767 117.472 -1.705 RESID 188 (H): HA 4.487 4.487 4.598 -0.111 RESID 188 (H): C 174.877 174.877 174.619 0.258 RESID 188 (H): CA 56.060 56.060 56.164 -0.104 RESID 188 (H): CB 29.064 29.064 29.247 -0.183 RESID 188 (H): H 8.020 8.020 8.540 -0.520 RESID 189 (G): N 108.492 108.492 105.620 2.872 RESID 189 (G): C 171.977 171.977 171.645 0.332 RESID 189 (G): CA 44.356 44.356 45.259 -0.903 RESID 189 (G): H 7.648 7.648 7.490 0.158 RESID 190 (Y): N 120.823 120.823 115.011 5.812 RESID 190 (Y): HA 4.589 4.589 5.042 -0.453 RESID 190 (Y): C 174.685 174.685 173.553 1.132 RESID 190 (Y): CA 55.924 55.924 56.571 -0.647 RESID 190 (Y): CB 40.462 40.462 40.694 -0.232 RESID 190 (Y): H 8.265 8.265 7.369 0.896 RESID 191 (W): N 117.501 117.501 120.468 -2.967 RESID 191 (W): HA 4.399 4.399 5.131 -0.732 RESID 191 (W): C 178.522 178.522 175.375 3.147 RESID 191 (W): CA 57.620 57.620 55.890 1.730 RESID 191 (W): CB 30.530 30.530 32.257 -1.727 RESID 191 (W): H 7.637 7.637 8.562 -0.925 RESID 192 (S): N 117.327 117.327 115.663 1.664 RESID 192 (S): HA 4.314 4.314 4.153 0.161 RESID 192 (S): C 173.924 173.924 173.136 0.788 RESID 192 (S): CA 57.840 57.840 58.228 -0.389 RESID 192 (S): CB 67.312 67.312 63.974 3.338 RESID 192 (S): H 9.755 9.755 8.599 1.156 RESID 193 (A): N 120.747 120.747 122.721 -1.974 RESID 193 (A): HA 4.134 4.134 4.529 -0.395 RESID 193 (A): C 178.311 178.311 174.706 3.605 RESID 193 (A): CA 52.387 52.387 52.135 0.252 RESID 193 (A): CB 18.821 18.821 20.422 -1.601 RESID 193 (A): H 8.824 8.824 7.580 1.244 RESID 194 (W): N 120.634 120.634 119.348 1.286 RESID 194 (W): HA 4.314 4.314 5.279 -0.965 RESID 194 (W): C 177.944 177.944 175.982 1.962 RESID 194 (W): CA 57.825 57.825 56.964 0.862 RESID 194 (W): CB 29.702 29.702 31.715 -2.013 RESID 194 (W): H 8.118 8.118 8.209 -0.091 RESID 195 (S): N 118.649 118.649 114.818 3.831 RESID 195 (S): HA 4.372 4.372 4.656 -0.284 RESID 195 (S): C 170.132 170.132 172.706 -2.574 RESID 195 (S): CA 57.851 57.851 59.286 -1.435 RESID 195 (S): CB 62.213 62.213 63.548 -1.335 RESID 195 (S): H 9.327 9.327 8.580 0.747 RESID 196 (P): HA 4.585 4.585 4.486 0.099 RESID 196 (P): C 178.242 178.242 174.978 3.264 RESID 196 (P): CA 63.403 63.403 62.469 0.934 RESID 196 (P): CB 31.405 31.405 30.447 0.958 RESID 197 (A): N 127.219 127.219 127.480 -0.261 RESID 197 (A): HA 4.680 4.680 4.610 0.070 RESID 197 (A): C 178.043 178.043 176.735 1.308 RESID 197 (A): CA 52.309 52.309 50.775 1.534 RESID 197 (A): CB 18.973 18.973 19.635 -0.662 RESID 197 (A): H 9.001 9.001 7.925 1.076 RESID 198 (T): N 118.178 118.178 121.165 -2.987 RESID 198 (T): HA 4.598 4.598 4.537 0.061 RESID 198 (T): C 172.242 172.242 173.201 -0.959 RESID 198 (T): CA 61.440 61.440 61.602 -0.162 RESID 198 (T): CB 70.945 70.945 70.132 0.813 RESID 198 (T): H 8.617 8.617 8.779 -0.162 RESID 199 (F): N 123.141 123.141 126.268 -3.127 RESID 199 (F): HA 5.867 5.867 5.006 0.861 RESID 199 (F): C 175.273 175.273 175.716 -0.443 RESID 199 (F): CA 55.877 55.877 57.738 -1.861 RESID 199 (F): CB 42.052 42.052 39.830 2.222 RESID 199 (F): H 8.419 8.419 8.883 -0.464 RESID 200 (I): N 118.251 118.251 125.268 -7.017 RESID 200 (I): HA 4.674 4.674 4.605 0.069 RESID 200 (I): C 171.732 171.732 174.250 -2.518 RESID 200 (I): CA 58.046 58.046 59.016 -0.970 RESID 200 (I): CB 41.631 41.631 42.215 -0.584 RESID 200 (I): H 8.940 8.940 9.177 -0.237 RESID 201 (Q): N 127.961 127.961 128.184 -0.223 RESID 201 (Q): HA 4.592 4.592 4.828 -0.236 RESID 201 (Q): C 174.363 174.363 175.750 -1.387 RESID 201 (Q): CA 54.484 54.484 54.422 0.062 RESID 201 (Q): CB 29.320 29.320 29.197 0.123 RESID 201 (Q): H 8.641 8.641 8.609 0.032 RESID 202 (I): N 129.177 129.177 127.848 1.329 RESID 202 (I): HA 4.406 4.406 4.262 0.144 RESID 202 (I): C 175.609 175.609 174.763 0.846 RESID 202 (I): CA 56.023 56.023 57.656 -1.633 RESID 202 (I): CB 35.689 35.689 37.099 -1.410 RESID 202 (I): H 8.676 8.676 8.976 -0.300 RESID 203 (P): HA 4.578 4.578 4.570 0.008 RESID 203 (P): CB 33.030 33.030 32.539 0.491 RESID 204 (S): N 115.204 115.204 115.764 -0.560 RESID 204 (S): HA 4.108 4.108 4.290 -0.182 RESID 204 (S): C 173.757 173.757 175.397 -1.640 RESID 204 (S): CA 60.355 60.355 60.840 -0.485 RESID 204 (S): CB 63.094 63.094 62.965 0.129 RESID 204 (S): H 7.914 7.914 8.804 -0.890 RESID 205 (D): N 118.737 118.737 120.010 -1.273 RESID 205 (D): HA 4.659 4.659 4.695 -0.036 RESID 205 (D): C 175.704 175.704 176.043 -0.339 RESID 205 (D): CA 53.229 53.229 54.650 -1.421 RESID 205 (D): CB 40.152 40.152 39.999 0.153 RESID 205 (D): H 8.244 8.244 8.526 -0.282 RESID 206 (F): N 120.285 120.285 120.534 -0.249 RESID 206 (F): HA 4.411 4.411 4.316 0.095 RESID 206 (F): C 174.781 174.781 176.205 -1.424 RESID 206 (F): CA 58.706 58.706 60.706 -2.000 RESID 206 (F): CB 40.075 40.075 40.159 -0.084 RESID 206 (F): H 7.595 7.595 7.869 -0.274 RESID 207 (T): N 115.253 115.253 113.388 1.865 RESID 207 (T): HA 4.294 4.294 3.944 0.350 RESID 207 (T): C 173.714 173.714 174.075 -0.361 RESID 207 (T): CA 61.742 61.742 64.208 -2.466 RESID 207 (T): CB 70.070 70.070 67.781 2.289 RESID 207 (T): H 7.812 7.812 7.910 -0.098 RESID 208 (M): N 122.575 122.575 118.554 4.021 RESID 208 (M): HA 4.555 4.555 4.534 0.021 RESID 208 (M): C 175.656 175.656 175.436 0.220 RESID 208 (M): CA 55.451 55.451 55.516 -0.065 RESID 208 (M): CB 33.175 33.175 33.829 -0.654 RESID 208 (M): H 8.391 8.391 8.008 0.383 RESID 209 (N): N 120.351 120.351 118.735 1.616 RESID 209 (N): HA 4.785 4.785 4.427 0.358 RESID 209 (N): C 173.846 173.846 173.550 0.296 RESID 209 (N): CA 53.341 53.341 53.168 0.173 RESID 209 (N): CB 39.600 39.600 38.219 1.381 RESID 209 (N): H 8.442 8.442 8.210 0.232 N HA C CA CB H RESID 100 (I): -2.000 0.197 1.437 -1.012 1.642 -0.233 RESID 101 (V): -1.007 -0.031 0.046 2.243 -2.094 0.460 RESID 102 (Q): -0.782 0.276 -1.930 -1.765 1.667 -0.312 RESID 103 (P): ----- 0.109 -0.342 -1.643 -0.294 ----- RESID 104 (D): 1.559 -0.097 -2.785 3.167 -1.993 0.113 RESID 106 (P): ----- -0.280 -2.612 -0.697 0.093 ----- RESID 107 (L): 0.492 -0.261 -0.106 0.615 1.254 -0.810 RESID 108 (E): -3.035 -0.160 -0.162 -0.446 -0.141 -0.209 RESID 109 (L): -1.028 0.287 0.337 1.335 0.332 0.057 RESID 110 (A): 0.798 0.036 0.076 0.351 1.187 0.582 RESID 111 (V): -9.043 0.483 -1.136 -2.045 1.826 -0.123 RESID 112 (E): -4.258 -0.058 0.356 1.260 1.334 0.133 RESID 113 (V): 3.348 0.021 0.144 0.841 -1.099 0.371 RESID 114 (K): 1.362 -0.045 -0.506 -0.700 -0.607 -0.013 RESID 115 (Q): -2.396 0.109 -1.345 -1.144 0.961 -0.247 RESID 116 (P): ----- 0.145 0.464 -0.146 2.252 ----- RESID 117 (E): -0.479 0.388 -0.154 -1.175 1.140 0.547 RESID 118 (D): -4.592 0.020 -2.446 -1.645 -0.422 0.208 RESID 119 (R): -2.946 0.134 -0.603 -0.491 2.199 -0.090 RESID 120 (K): 4.202 0.523 -0.328 -1.673 0.961 0.524 RESID 121 (P): ----- 0.182 -0.639 0.336 1.088 ----- RESID 122 (Y): -7.313 -0.160 -0.424 -0.109 -0.479 -0.440 RESID 123 (L): -1.496 0.303 -1.282 -0.963 0.446 0.261 RESID 124 (W): -1.307 0.176 -0.721 0.948 0.960 0.089 RESID 125 (I): -0.907 0.607 -0.995 -0.672 2.932 -0.316 RESID 126 (K): -3.544 0.029 -0.606 0.904 0.661 0.473 RESID 127 (W): -6.831 -0.674 -1.760 3.415 -1.995 -0.139 RESID 128 (S): -2.741 0.297 -1.793 0.772 -0.139 -0.086 RESID 129 (P): ----- 0.235 ----- ----- ----- ----- RESID 130 (P): ----- 0.148 -0.796 -0.505 -0.064 ----- RESID 131 (T): -0.609 -0.151 -0.830 -1.252 -0.051 -0.503 RESID 132 (L): 6.494 0.144 -1.033 -1.244 -0.515 -0.336 RESID 133 (I): 7.266 0.515 0.500 -2.304 1.359 0.574 RESID 134 (D): 1.945 0.248 0.506 -0.474 0.641 0.061 RESID 135 (L): 0.430 -0.305 -0.391 -0.609 -0.612 -0.144 RESID 136 (K): 1.288 0.212 0.767 -1.256 0.422 -0.034 RESID 137 (T): -1.514 -0.319 1.122 0.622 -0.928 -0.536 RESID 138 (G): 0.016 ----- -0.648 1.069 ----- 0.009 RESID 139 (W): 0.267 -0.122 -0.889 -0.171 -1.134 -0.788 RESID 140 (F): -0.730 0.129 -0.692 -1.426 0.185 -0.213 RESID 141 (T): -2.448 0.114 0.448 2.659 -0.824 0.550 RESID 142 (L): 0.324 0.409 -0.555 -0.259 1.844 -0.341 RESID 143 (L): -6.722 -0.252 0.746 -0.021 1.575 0.225 RESID 144 (Y): -4.222 1.009 0.513 1.117 2.635 -0.362 RESID 145 (E): -1.702 0.374 -1.205 0.346 2.459 -0.401 RESID 146 (I): -7.394 0.096 0.547 -1.521 2.421 -0.414 RESID 147 (R): -7.403 0.676 -1.405 -0.828 2.935 -0.013 RESID 148 (L): -2.615 0.042 0.527 1.538 0.326 -0.151 RESID 149 (K): 1.030 0.201 -0.963 0.368 -1.340 0.339 RESID 150 (P): ----- 0.016 0.432 -0.113 -0.643 ----- RESID 151 (E): 5.375 -0.308 -0.710 1.191 1.317 0.584 RESID 152 (K): -4.063 -0.044 0.954 0.429 -0.479 0.445 RESID 153 (A): -0.580 -0.171 0.386 0.500 0.465 0.158 RESID 154 (A): ----- -0.035 0.713 0.655 0.602 ----- RESID 155 (E): -1.845 0.065 0.175 -0.134 1.416 -0.261 RESID 156 (W): -0.274 -0.220 0.134 -0.217 0.668 0.128 RESID 157 (E): 0.234 -0.102 -0.246 1.061 -0.235 -0.193 RESID 158 (I): -2.036 0.275 0.217 -0.236 0.212 -0.320 RESID 159 (H): -0.723 -0.214 0.577 0.244 0.827 -0.196 RESID 160 (F): 0.662 0.300 -0.542 0.484 -1.204 0.291 RESID 161 (A): 1.591 0.220 0.152 -1.465 -0.332 0.162 RESID 162 (G): -0.384 ----- -0.267 1.948 ----- -1.329 RESID 163 (Q): 0.128 0.418 1.646 0.157 0.775 0.348 RESID 164 (Q): 2.071 -0.084 -2.306 1.173 0.479 0.049 RESID 165 (T): -4.486 -0.355 -0.949 -1.543 -1.197 -0.329 RESID 166 (E): -3.902 -0.056 0.330 -0.093 0.236 -0.764 RESID 167 (F): -0.541 -0.450 -0.770 2.041 1.744 0.449 RESID 168 (K): -2.309 0.054 -0.665 0.629 0.662 -0.494 RESID 169 (I): -0.185 0.128 0.489 0.096 -0.783 0.168 RESID 170 (L): -0.414 -0.102 -0.744 0.606 0.564 -0.062 RESID 171 (S): -3.815 0.308 -0.338 -1.887 1.418 -0.712 RESID 172 (L): 2.554 -0.095 -0.317 -0.004 0.884 0.217 RESID 173 (H): 2.616 -0.007 0.449 0.271 -1.716 0.402 RESID 174 (P): ----- -0.179 0.407 -0.616 1.115 ----- RESID 175 (G): -3.632 ----- 0.317 1.182 ----- -1.445 RESID 176 (Q): -1.007 -0.176 -0.251 0.430 -1.742 -0.527 RESID 177 (K): -1.290 0.095 0.100 -0.171 -0.400 -0.530 RESID 178 (Y): 1.501 0.206 -0.373 0.073 1.304 -0.062 RESID 179 (L): -6.836 0.171 0.268 0.235 3.136 -0.469 RESID 180 (V): -1.062 0.163 0.226 1.289 0.761 -0.730 RESID 181 (Q): -2.225 -0.814 -1.032 0.726 2.949 0.324 RESID 182 (V): -5.911 0.230 -1.096 0.550 1.460 -0.221 RESID 183 (R): -4.350 0.037 -0.284 0.011 -0.460 0.384 RESID 184 (C): -7.252 1.040 -1.949 -1.216 3.216 0.424 RESID 185 (K): 0.935 0.024 -1.793 -0.633 1.011 0.552 RESID 186 (P): ----- 0.314 0.249 -1.935 -1.260 ----- RESID 187 (D): 2.107 0.257 -0.119 1.336 -0.795 -0.552 RESID 188 (H): -1.705 -0.111 0.258 -0.104 -0.183 -0.520 RESID 189 (G): 2.872 ----- 0.332 -0.903 ----- 0.158 RESID 190 (Y): 5.812 -0.453 1.132 -0.647 -0.232 0.896 RESID 191 (W): -2.967 -0.732 3.147 1.730 -1.727 -0.925 RESID 192 (S): 1.664 0.161 0.788 -0.389 3.338 1.156 RESID 193 (A): -1.974 -0.395 3.605 0.252 -1.601 1.244 RESID 194 (W): 1.286 -0.965 1.962 0.862 -2.013 -0.091 RESID 195 (S): 3.831 -0.284 -2.574 -1.435 -1.335 0.747 RESID 196 (P): ----- 0.099 3.264 0.934 0.958 ----- RESID 197 (A): -0.261 0.070 1.308 1.534 -0.662 1.076 RESID 198 (T): -2.987 0.061 -0.959 -0.162 0.813 -0.162 RESID 199 (F): -3.127 0.861 -0.443 -1.861 2.222 -0.464 RESID 200 (I): -7.017 0.069 -2.518 -0.970 -0.584 -0.237 RESID 201 (Q): -0.223 -0.236 -1.387 0.062 0.123 0.032 RESID 202 (I): 1.329 0.144 0.846 -1.633 -1.410 -0.300 RESID 203 (P): ----- 0.008 ----- ----- 0.491 ----- RESID 204 (S): -0.560 -0.182 -1.640 -0.485 0.129 -0.890 RESID 205 (D): -1.273 -0.036 -0.339 -1.421 0.153 -0.282 RESID 206 (F): -0.249 0.095 -1.424 -2.000 -0.084 -0.274 RESID 207 (T): 1.865 0.350 -0.361 -2.466 2.289 -0.098 RESID 208 (M): 4.021 0.021 0.220 -0.065 -0.654 0.383 RESID 209 (N): 1.616 0.358 0.296 0.173 1.381 0.232 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 97 Average Difference: 1.007 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 114 Average Difference: -0.052 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 108 Average Difference: 0.217 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 108 Average Difference: 0.055 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 105 Average Difference: -0.385 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 97 Average Difference: 0.042 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.671 -0.047 RESID 99 (Y): C 174.994 174.994 174.135 0.859 RESID 99 (Y): CA 57.524 57.524 57.892 -0.368 RESID 99 (Y): CB 38.543 38.543 40.519 -1.976 RESID 100 (I): N 124.242 124.242 121.026 3.216 RESID 100 (I): HA 4.058 4.058 3.787 0.271 RESID 100 (I): C 174.994 174.994 175.510 -0.516 RESID 100 (I): CA 60.621 60.621 63.152 -2.531 RESID 100 (I): CB 38.685 38.685 37.749 0.936 RESID 100 (I): H 8.034 8.034 7.237 0.797 RESID 101 (V): N 123.770 123.770 118.615 5.155 RESID 101 (V): HA 4.024 4.024 3.985 0.039 RESID 101 (V): C 174.457 174.457 175.030 -0.573 RESID 101 (V): CA 62.142 62.142 61.674 0.468 RESID 101 (V): CB 32.961 32.961 31.811 1.150 RESID 101 (V): H 7.858 7.858 7.512 0.346 RESID 102 (Q): N 124.937 124.937 128.938 -4.001 RESID 102 (Q): HA 4.859 4.859 4.748 0.111 RESID 102 (Q): C 173.189 173.189 173.642 -0.453 RESID 102 (Q): CA 52.458 52.458 52.500 -0.042 RESID 102 (Q): CB 30.185 30.185 29.344 0.841 RESID 102 (Q): H 8.269 8.269 8.093 0.176 RESID 103 (P): HA 4.533 4.533 4.411 0.122 RESID 103 (P): C 175.646 175.646 175.676 -0.030 RESID 103 (P): CA 62.290 62.290 63.164 -0.874 RESID 103 (P): CB 31.983 31.983 32.346 -0.363 RESID 104 (D): N 120.340 120.340 122.753 -2.413 RESID 104 (D): HA 4.851 4.851 4.829 0.022 RESID 104 (D): C 171.565 171.565 173.872 -2.307 RESID 104 (D): CA 53.742 53.742 51.936 1.806 RESID 104 (D): CB 40.258 40.258 41.408 -1.150 RESID 104 (D): H 7.897 7.897 8.467 -0.571 RESID 106 (P): HA 4.332 4.332 4.511 -0.179 RESID 106 (P): C 174.091 174.091 176.388 -2.297 RESID 106 (P): CA 62.569 62.569 62.973 -0.404 RESID 106 (P): CB 32.391 32.391 32.725 -0.334 RESID 107 (L): N 118.910 118.910 115.986 2.924 RESID 107 (L): HA 4.642 4.642 4.852 -0.210 RESID 107 (L): C 175.964 175.964 175.947 0.017 RESID 107 (L): CA 53.919 53.919 53.588 0.331 RESID 107 (L): CB 46.315 46.315 43.979 2.336 RESID 107 (L): H 7.793 7.793 8.591 -0.798 RESID 108 (E): N 113.307 113.307 116.539 -3.232 RESID 108 (E): HA 3.805 3.805 3.965 -0.160 RESID 108 (E): C 175.118 175.118 175.073 0.045 RESID 108 (E): CA 56.418 56.418 56.994 -0.576 RESID 108 (E): CB 27.789 27.789 28.117 -0.328 RESID 108 (E): H 8.539 8.539 8.648 -0.109 RESID 109 (L): N 120.420 120.420 121.490 -1.070 RESID 109 (L): HA 4.903 4.903 4.408 0.495 RESID 109 (L): C 176.238 176.238 175.948 0.290 RESID 109 (L): CA 56.228 56.228 55.042 1.186 RESID 109 (L): CB 42.021 42.021 41.951 0.070 RESID 109 (L): H 8.053 8.053 7.997 0.056 RESID 110 (A): N 132.286 132.286 131.833 0.453 RESID 110 (A): HA 4.833 4.833 4.674 0.159 RESID 110 (A): C 175.560 175.560 175.503 0.057 RESID 110 (A): CA 51.152 51.152 51.435 -0.283 RESID 110 (A): CB 21.788 21.788 20.090 1.698 RESID 110 (A): H 9.653 9.653 8.830 0.823 RESID 111 (V): N 116.305 116.305 125.350 -9.045 RESID 111 (V): HA 5.293 5.293 4.622 0.671 RESID 111 (V): C 174.459 174.459 175.391 -0.932 RESID 111 (V): CA 59.146 59.146 61.291 -2.145 RESID 111 (V): CB 35.256 35.256 33.351 1.905 RESID 111 (V): H 8.477 8.477 8.574 -0.097 RESID 112 (E): N 122.235 122.235 125.775 -3.540 RESID 112 (E): HA 4.659 4.659 4.678 -0.019 RESID 112 (E): C 174.581 174.581 173.974 0.607 RESID 112 (E): CA 55.224 55.224 53.954 1.270 RESID 112 (E): CB 34.744 34.744 33.467 1.277 RESID 112 (E): H 8.947 8.947 8.809 0.138 RESID 113 (V): N 124.568 124.568 121.271 3.297 RESID 113 (V): HA 4.441 4.441 4.798 -0.357 RESID 113 (V): C 175.480 175.480 174.921 0.559 RESID 113 (V): CA 62.281 62.281 60.743 1.538 RESID 113 (V): CB 31.565 31.565 33.959 -2.394 RESID 113 (V): H 9.044 9.044 8.615 0.429 RESID 114 (K): N 128.676 128.676 128.872 -0.196 RESID 114 (K): HA 4.403 4.403 4.610 -0.207 RESID 114 (K): C 174.547 174.547 174.500 0.047 RESID 114 (K): CA 53.518 53.518 53.861 -0.343 RESID 114 (K): CB 32.995 32.995 34.663 -1.668 RESID 114 (K): H 8.788 8.788 8.656 0.132 RESID 115 (Q): N 119.854 119.854 123.804 -3.950 RESID 115 (Q): HA 4.691 4.691 4.424 0.267 RESID 115 (Q): C 172.587 172.587 173.985 -1.398 RESID 115 (Q): CA 52.787 52.787 53.505 -0.718 RESID 115 (Q): CB 30.109 30.109 28.945 1.164 RESID 115 (Q): H 8.537 8.537 8.470 0.067 RESID 116 (P): HA 4.526 4.526 4.442 0.084 RESID 116 (P): C 176.958 176.958 176.421 0.537 RESID 116 (P): CA 62.106 62.106 62.374 -0.268 RESID 116 (P): CB 32.375 32.375 32.481 -0.106 RESID 117 (E): N 119.774 119.774 118.721 1.053 RESID 117 (E): HA 4.079 4.079 4.099 -0.020 RESID 117 (E): C 176.961 176.961 176.624 0.337 RESID 117 (E): CA 58.256 58.256 57.691 0.565 RESID 117 (E): CB 29.653 29.653 29.629 0.024 RESID 117 (E): H 8.806 8.806 8.365 0.441 RESID 118 (D): N 116.513 116.513 118.886 -2.373 RESID 118 (D): HA 4.482 4.482 4.576 -0.094 RESID 118 (D): C 175.271 175.271 176.603 -1.332 RESID 118 (D): CA 54.231 54.231 54.227 0.004 RESID 118 (D): CB 40.460 40.460 40.807 -0.347 RESID 118 (D): H 8.449 8.449 8.089 0.360 RESID 119 (R): N 115.342 115.342 121.946 -6.604 RESID 119 (R): HA 4.491 4.491 4.391 0.100 RESID 119 (R): C 174.745 174.745 175.948 -1.203 RESID 119 (R): CA 54.806 54.806 55.404 -0.598 RESID 119 (R): CB 32.004 32.004 30.861 1.143 RESID 119 (R): H 7.448 7.448 7.914 -0.466 RESID 120 (K): N 119.981 119.981 121.902 -1.921 RESID 120 (K): HA 4.489 4.489 4.393 0.096 RESID 120 (K): C 173.641 173.641 175.073 -1.432 RESID 120 (K): CA 54.621 54.621 54.889 -0.268 RESID 120 (K): CB 31.611 31.611 32.317 -0.706 RESID 120 (K): H 7.982 7.982 8.261 -0.279 RESID 121 (P): HA 4.813 4.813 4.273 0.540 RESID 121 (P): C 174.901 174.901 175.483 -0.582 RESID 121 (P): CA 62.720 62.720 62.894 -0.174 RESID 121 (P): CB 33.066 33.066 31.334 1.732 RESID 122 (Y): N 111.573 111.573 119.655 -8.082 RESID 122 (Y): HA 5.134 5.134 5.309 -0.175 RESID 122 (Y): C 172.672 172.672 173.413 -0.741 RESID 122 (Y): CA 55.650 55.650 55.268 0.382 RESID 122 (Y): CB 40.394 40.394 41.047 -0.653 RESID 122 (Y): H 8.287 8.287 8.377 -0.090 RESID 123 (L): N 120.288 120.288 122.110 -1.822 RESID 123 (L): HA 4.907 4.907 4.807 0.100 RESID 123 (L): C 174.277 174.277 175.644 -1.367 RESID 123 (L): CA 53.789 53.789 54.678 -0.889 RESID 123 (L): CB 44.717 44.717 44.129 0.588 RESID 123 (L): H 9.073 9.073 8.608 0.465 RESID 124 (W): N 130.187 130.187 131.834 -1.647 RESID 124 (W): HA 5.555 5.555 5.381 0.174 RESID 124 (W): C 173.810 173.810 174.504 -0.694 RESID 124 (W): CA 55.161 55.161 54.153 1.008 RESID 124 (W): CB 31.383 31.383 30.379 1.004 RESID 124 (W): H 9.628 9.628 9.629 -0.001 RESID 125 (I): N 128.941 128.941 130.497 -1.556 RESID 125 (I): HA 4.814 4.814 4.777 0.037 RESID 125 (I): C 173.004 173.004 174.306 -1.302 RESID 125 (I): CA 60.152 60.152 60.292 -0.140 RESID 125 (I): CB 41.018 41.018 38.838 2.180 RESID 125 (I): H 8.867 8.867 9.408 -0.541 RESID 126 (K): N 124.705 124.705 125.709 -1.004 RESID 126 (K): HA 4.553 4.553 4.555 -0.002 RESID 126 (K): C 173.764 173.764 174.532 -0.768 RESID 126 (K): CA 55.137 55.137 54.093 1.044 RESID 126 (K): CB 35.952 35.952 35.239 0.713 RESID 126 (K): H 8.789 8.789 8.851 -0.062 RESID 127 (W): N 118.127 118.127 122.257 -4.130 RESID 127 (W): HA 5.010 5.010 5.445 -0.435 RESID 127 (W): C 173.354 173.354 175.536 -2.182 RESID 127 (W): CA 57.079 57.079 54.186 2.893 RESID 127 (W): CB 29.480 29.480 31.064 -1.584 RESID 127 (W): H 7.408 7.408 7.244 0.164 RESID 128 (S): N 113.791 113.791 117.844 -4.053 RESID 128 (S): HA 5.137 5.137 4.820 0.317 RESID 128 (S): C 171.258 171.258 173.018 -1.760 RESID 128 (S): CA 55.299 55.299 56.148 -0.848 RESID 128 (S): CB 63.849 63.849 62.609 1.240 RESID 128 (S): H 8.972 8.972 8.858 0.114 RESID 129 (P): HA 4.953 4.953 4.667 0.286 RESID 130 (P): HA 4.515 4.515 4.452 0.063 RESID 130 (P): C 176.322 176.322 178.168 -1.846 RESID 130 (P): CA 62.668 62.668 63.177 -0.509 RESID 130 (P): CB 32.077 32.077 32.137 -0.060 RESID 131 (T): N 113.844 113.844 117.110 -3.266 RESID 131 (T): HA 4.147 4.147 4.236 -0.089 RESID 131 (T): C 174.576 174.576 175.559 -0.983 RESID 131 (T): CA 62.833 62.833 64.891 -2.058 RESID 131 (T): CB 69.346 69.346 69.078 0.268 RESID 131 (T): H 8.128 8.128 8.563 -0.435 RESID 132 (L): N 125.831 125.831 118.476 7.355 RESID 132 (L): HA 4.432 4.432 4.328 0.104 RESID 132 (L): C 176.794 176.794 178.711 -1.917 RESID 132 (L): CA 54.799 54.799 54.556 0.243 RESID 132 (L): CB 42.344 42.344 42.643 -0.299 RESID 132 (L): H 8.336 8.336 7.629 0.707 RESID 133 (I): N 121.733 121.733 114.362 7.371 RESID 133 (I): HA 4.070 4.070 3.723 0.347 RESID 133 (I): C 175.690 175.690 175.010 0.680 RESID 133 (I): CA 61.695 61.695 63.608 -1.913 RESID 133 (I): CB 38.553 38.553 37.795 0.758 RESID 133 (I): H 8.054 8.054 8.855 -0.801 RESID 134 (D): N 121.852 121.852 119.297 2.555 RESID 134 (D): HA 4.573 4.573 4.306 0.267 RESID 134 (D): C 176.011 176.011 175.658 0.353 RESID 134 (D): CA 54.346 54.346 54.964 -0.618 RESID 134 (D): CB 41.096 41.096 40.015 1.081 RESID 134 (D): H 8.254 8.254 8.394 -0.140 RESID 135 (L): N 122.044 122.044 122.020 0.024 RESID 135 (L): HA 4.225 4.225 4.469 -0.244 RESID 135 (L): C 177.779 177.779 177.397 0.382 RESID 135 (L): CA 55.748 55.748 55.620 0.129 RESID 135 (L): CB 42.220 42.220 41.570 0.650 RESID 135 (L): H 8.052 8.052 8.540 -0.488 RESID 136 (K): N 119.589 119.589 124.910 -5.321 RESID 136 (K): HA 4.225 4.225 4.443 -0.218 RESID 136 (K): C 177.024 177.024 176.291 0.733 RESID 136 (K): CA 57.161 57.161 56.054 1.107 RESID 136 (K): CB 32.220 32.220 33.181 -0.961 RESID 136 (K): H 8.295 8.295 8.173 0.122 RESID 137 (T): N 112.003 112.003 114.632 -2.629 RESID 137 (T): HA 4.189 4.189 4.510 -0.321 RESID 137 (T): C 174.914 174.914 175.550 -0.636 RESID 137 (T): CA 62.152 62.152 61.871 0.281 RESID 137 (T): CB 69.513 69.513 69.638 -0.125 RESID 137 (T): H 7.787 7.787 8.085 -0.298 RESID 138 (G): N 109.975 109.975 116.153 -6.178 RESID 138 (G): C 173.470 173.470 174.350 -0.880 RESID 138 (G): CA 45.370 45.370 44.941 0.429 RESID 138 (G): H 8.017 8.017 8.534 -0.517 RESID 139 (W): N 119.581 119.581 122.377 -2.796 RESID 139 (W): HA 4.634 4.634 4.765 -0.131 RESID 139 (W): C 175.349 175.349 175.715 -0.366 RESID 139 (W): CA 56.762 56.762 56.283 0.479 RESID 139 (W): CB 29.199 29.199 29.687 -0.488 RESID 139 (W): H 7.787 7.787 8.357 -0.570 RESID 140 (F): N 119.509 119.509 122.649 -3.140 RESID 140 (F): HA 4.675 4.675 4.164 0.511 RESID 140 (F): C 174.658 174.658 174.104 0.554 RESID 140 (F): CA 57.106 57.106 58.026 -0.920 RESID 140 (F): CB 40.150 40.150 39.111 1.038 RESID 140 (F): H 7.871 7.871 7.366 0.505 RESID 141 (T): N 116.290 116.290 121.700 -5.410 RESID 141 (T): HA 4.323 4.323 3.968 0.355 RESID 141 (T): C 173.009 173.009 172.434 0.575 RESID 141 (T): CA 61.830 61.830 60.968 0.863 RESID 141 (T): CB 70.489 70.489 71.082 -0.593 RESID 141 (T): H 8.380 8.380 7.734 0.646 RESID 142 (L): N 124.270 124.270 125.297 -1.027 RESID 142 (L): HA 4.519 4.519 4.431 0.088 RESID 142 (L): C 174.651 174.651 175.105 -0.454 RESID 142 (L): CA 53.847 53.847 52.991 0.856 RESID 142 (L): CB 44.418 44.418 43.763 0.655 RESID 142 (L): H 7.972 7.972 7.994 -0.022 RESID 143 (L): N 120.086 120.086 125.611 -5.525 RESID 143 (L): HA 4.666 4.666 4.557 0.109 RESID 143 (L): C 176.553 176.553 175.818 0.735 RESID 143 (L): CA 52.236 52.236 53.686 -1.450 RESID 143 (L): CB 44.725 44.725 42.555 2.170 RESID 143 (L): H 8.330 8.330 8.351 -0.021 RESID 144 (Y): N 115.644 115.644 122.140 -6.496 RESID 144 (Y): HA 5.650 5.650 4.768 0.882 RESID 144 (Y): C 175.013 175.013 175.045 -0.032 RESID 144 (Y): CA 57.301 57.301 56.716 0.585 RESID 144 (Y): CB 43.200 43.200 40.988 2.212 RESID 144 (Y): H 8.674 8.674 8.684 -0.010 RESID 145 (E): N 120.669 120.669 119.948 0.721 RESID 145 (E): HA 4.835 4.835 4.719 0.116 RESID 145 (E): C 173.623 173.623 174.710 -1.087 RESID 145 (E): CA 54.810 54.810 55.278 -0.468 RESID 145 (E): CB 35.923 35.923 34.503 1.420 RESID 145 (E): H 8.186 8.186 8.878 -0.692 RESID 146 (I): N 118.773 118.773 123.867 -5.094 RESID 146 (I): HA 5.069 5.069 5.041 0.028 RESID 146 (I): C 174.840 174.840 174.435 0.405 RESID 146 (I): CA 58.375 58.375 59.909 -1.534 RESID 146 (I): CB 42.256 42.256 40.090 2.166 RESID 146 (I): H 8.707 8.707 9.152 -0.445 RESID 147 (R): N 120.594 120.594 127.871 -7.277 RESID 147 (R): HA 5.882 5.882 5.464 0.418 RESID 147 (R): C 172.997 172.997 174.438 -1.441 RESID 147 (R): CA 53.454 53.454 54.014 -0.560 RESID 147 (R): CB 34.273 34.273 31.434 2.838 RESID 147 (R): H 8.922 8.922 8.697 0.225 RESID 148 (L): N 119.958 119.958 121.705 -1.747 RESID 148 (L): HA 6.200 6.200 6.088 0.112 RESID 148 (L): C 175.544 175.544 174.794 0.750 RESID 148 (L): CA 54.601 54.601 53.433 1.168 RESID 148 (L): CB 46.908 46.908 46.593 0.315 RESID 148 (L): H 9.242 9.242 9.163 0.079 RESID 149 (K): N 116.000 116.000 114.519 1.481 RESID 149 (K): HA 4.945 4.945 4.767 0.178 RESID 149 (K): C 172.459 172.459 173.449 -0.990 RESID 149 (K): CA 54.828 54.828 54.450 0.378 RESID 149 (K): CB 32.809 32.809 34.088 -1.279 RESID 149 (K): H 8.399 8.399 8.360 0.039 RESID 150 (P): HA 4.103 4.103 4.365 -0.262 RESID 150 (P): C 178.630 178.630 178.380 0.250 RESID 150 (P): CA 61.651 61.651 61.976 -0.325 RESID 150 (P): CB 31.521 31.521 32.148 -0.627 RESID 151 (E): N 125.100 125.100 120.722 4.378 RESID 151 (E): HA 3.580 3.580 3.925 -0.345 RESID 151 (E): C 176.912 176.912 177.053 -0.141 RESID 151 (E): CA 60.163 60.163 58.759 1.404 RESID 151 (E): CB 30.024 30.024 28.937 1.087 RESID 151 (E): H 8.865 8.865 8.416 0.449 RESID 152 (K): N 113.857 113.857 117.563 -3.706 RESID 152 (K): HA 4.150 4.150 4.329 -0.179 RESID 152 (K): C 176.530 176.530 175.557 0.973 RESID 152 (K): CA 56.088 56.088 55.527 0.561 RESID 152 (K): CB 31.681 31.681 32.479 -0.798 RESID 152 (K): H 8.356 8.356 7.922 0.434 RESID 153 (A): N 121.720 121.720 122.366 -0.646 RESID 153 (A): HA 4.252 4.252 4.466 -0.214 RESID 153 (A): C 177.098 177.098 177.141 -0.043 RESID 153 (A): CA 51.651 51.651 51.406 0.245 RESID 153 (A): CB 20.289 20.289 20.329 -0.041 RESID 153 (A): H 7.359 7.359 7.560 -0.201 RESID 154 (A): HA 4.171 4.171 4.172 -0.001 RESID 154 (A): C 177.719 177.719 177.946 -0.227 RESID 154 (A): CA 53.285 53.285 53.139 0.146 RESID 154 (A): CB 19.767 19.767 18.760 1.007 RESID 155 (E): N 115.658 115.658 117.825 -2.167 RESID 155 (E): HA 4.556 4.556 4.456 0.100 RESID 155 (E): C 174.857 174.857 175.244 -0.387 RESID 155 (E): CA 54.771 54.771 55.271 -0.500 RESID 155 (E): CB 32.247 32.247 30.570 1.677 RESID 155 (E): H 7.527 7.527 8.106 -0.579 RESID 156 (W): N 121.007 121.007 120.874 0.133 RESID 156 (W): HA 4.334 4.334 4.629 -0.295 RESID 156 (W): C 176.227 176.227 176.340 -0.113 RESID 156 (W): CA 56.986 56.986 56.693 0.293 RESID 156 (W): CB 31.064 31.064 30.830 0.234 RESID 156 (W): H 8.499 8.499 8.359 0.140 RESID 157 (E): N 123.107 123.107 123.524 -0.417 RESID 157 (E): HA 4.689 4.689 4.565 0.124 RESID 157 (E): C 174.904 174.904 175.802 -0.898 RESID 157 (E): CA 55.797 55.797 55.876 -0.079 RESID 157 (E): CB 31.671 31.671 31.250 0.421 RESID 157 (E): H 8.930 8.930 9.054 -0.124 RESID 158 (I): N 124.822 124.822 126.599 -1.777 RESID 158 (I): HA 4.972 4.972 4.428 0.544 RESID 158 (I): C 175.938 175.938 175.563 0.375 RESID 158 (I): CA 60.029 60.029 60.563 -0.534 RESID 158 (I): CB 39.652 39.652 38.309 1.343 RESID 158 (I): H 8.371 8.371 8.789 -0.418 RESID 159 (H): N 125.647 125.647 127.429 -1.782 RESID 159 (H): HA 4.750 4.750 4.932 -0.182 RESID 159 (H): C 173.704 173.704 173.714 -0.010 RESID 159 (H): CA 54.910 54.910 54.309 0.602 RESID 159 (H): CB 34.940 34.940 31.867 3.073 RESID 159 (H): H 9.326 9.326 9.433 -0.107 RESID 160 (F): N 124.930 124.930 125.713 -0.783 RESID 160 (F): HA 4.897 4.897 4.448 0.449 RESID 160 (F): C 174.606 174.606 175.314 -0.708 RESID 160 (F): CA 58.097 58.097 58.425 -0.328 RESID 160 (F): CB 39.192 39.192 40.274 -1.082 RESID 160 (F): H 9.207 9.207 9.074 0.133 RESID 161 (A): N 130.696 130.696 127.714 2.982 RESID 161 (A): HA 4.645 4.645 4.166 0.479 RESID 161 (A): C 177.327 177.327 177.761 -0.434 RESID 161 (A): CA 51.333 51.333 53.015 -1.682 RESID 161 (A): CB 19.696 19.696 19.651 0.045 RESID 161 (A): H 8.371 8.371 8.147 0.224 RESID 162 (G): N 105.725 105.725 106.692 -0.967 RESID 162 (G): C 173.920 173.920 174.524 -0.604 RESID 162 (G): CA 47.245 47.245 46.174 1.071 RESID 162 (G): H 6.059 6.059 8.301 -2.242 RESID 163 (Q): N 122.418 122.418 120.330 2.088 RESID 163 (Q): HA 5.120 5.120 4.460 0.660 RESID 163 (Q): C 176.832 176.832 173.810 3.022 RESID 163 (Q): CA 55.887 55.887 56.201 -0.314 RESID 163 (Q): CB 30.063 30.063 29.054 1.009 RESID 163 (Q): H 9.029 9.029 8.204 0.825 RESID 164 (Q): N 119.220 119.220 118.514 0.706 RESID 164 (Q): HA 4.373 4.373 4.663 -0.290 RESID 164 (Q): C 173.020 173.020 174.441 -1.421 RESID 164 (Q): CA 56.025 56.025 54.264 1.761 RESID 164 (Q): CB 30.868 30.868 31.106 -0.238 RESID 164 (Q): H 7.746 7.746 7.943 -0.197 RESID 165 (T): N 104.368 104.368 109.694 -5.326 RESID 165 (T): HA 3.264 3.264 4.087 -0.823 RESID 165 (T): C 171.726 171.726 172.290 -0.564 RESID 165 (T): CA 58.963 58.963 61.213 -2.250 RESID 165 (T): CB 66.777 66.777 68.400 -1.623 RESID 165 (T): H 7.716 7.716 8.372 -0.656 RESID 166 (E): N 113.260 113.260 118.421 -5.161 RESID 166 (E): HA 4.597 4.597 4.497 0.100 RESID 166 (E): C 174.977 174.977 174.337 0.640 RESID 166 (E): CA 53.742 53.742 54.822 -1.080 RESID 166 (E): CB 33.177 33.177 32.946 0.231 RESID 166 (E): H 6.562 6.562 7.299 -0.737 RESID 167 (F): N 122.043 122.043 123.573 -1.530 RESID 167 (F): HA 4.545 4.545 5.023 -0.478 RESID 167 (F): C 172.620 172.620 173.961 -1.341 RESID 167 (F): CA 58.957 58.957 56.408 2.549 RESID 167 (F): CB 45.667 45.667 44.196 1.471 RESID 167 (F): H 9.385 9.385 9.307 0.078 RESID 168 (K): N 122.342 122.342 123.268 -0.926 RESID 168 (K): HA 5.667 5.667 5.586 0.081 RESID 168 (K): C 174.656 174.656 175.128 -0.472 RESID 168 (K): CA 54.701 54.701 54.036 0.665 RESID 168 (K): CB 35.338 35.338 35.517 -0.179 RESID 168 (K): H 7.129 7.129 7.639 -0.510 RESID 169 (I): N 122.191 122.191 122.004 0.187 RESID 169 (I): HA 4.334 4.334 4.243 0.091 RESID 169 (I): C 175.258 175.258 174.944 0.314 RESID 169 (I): CA 59.091 59.091 58.798 0.293 RESID 169 (I): CB 39.295 39.295 39.727 -0.432 RESID 169 (I): H 8.978 8.978 8.748 0.230 RESID 170 (L): N 126.298 126.298 126.093 0.205 RESID 170 (L): HA 4.647 4.647 4.549 0.098 RESID 170 (L): C 176.979 176.979 177.897 -0.918 RESID 170 (L): CA 56.171 56.171 55.676 0.495 RESID 170 (L): CB 43.187 43.187 42.715 0.472 RESID 170 (L): H 8.647 8.647 8.598 0.049 RESID 171 (S): N 112.997 112.997 116.163 -3.166 RESID 171 (S): HA 4.792 4.792 4.532 0.260 RESID 171 (S): C 172.975 172.975 173.689 -0.714 RESID 171 (S): CA 57.259 57.259 58.489 -1.230 RESID 171 (S): CB 62.829 62.829 62.205 0.624 RESID 171 (S): H 7.438 7.438 8.093 -0.655 RESID 172 (L): N 124.862 124.862 124.348 0.514 RESID 172 (L): HA 4.454 4.454 4.603 -0.149 RESID 172 (L): C 175.166 175.166 176.122 -0.956 RESID 172 (L): CA 53.276 53.276 53.597 -0.321 RESID 172 (L): CB 45.925 45.925 45.463 0.462 RESID 172 (L): H 7.932 7.932 7.890 0.042 RESID 173 (H): N 120.512 120.512 120.064 0.448 RESID 173 (H): HA 5.027 5.027 4.989 0.038 RESID 173 (H): C 173.227 173.227 173.027 0.200 RESID 173 (H): CA 53.512 53.512 53.063 0.449 RESID 173 (H): CB 30.896 30.896 33.292 -2.396 RESID 173 (H): H 8.350 8.350 8.491 -0.141 RESID 174 (P): HA 4.194 4.194 4.351 -0.157 RESID 174 (P): C 178.280 178.280 177.615 0.665 RESID 174 (P): CA 63.005 63.005 63.926 -0.921 RESID 174 (P): CB 32.946 32.946 31.591 1.355 RESID 175 (G): N 109.449 109.449 112.996 -3.547 RESID 175 (G): C 173.983 173.983 173.836 0.147 RESID 175 (G): CA 46.309 46.309 45.019 1.290 RESID 175 (G): H 7.323 7.323 8.365 -1.042 RESID 176 (Q): N 116.806 116.806 119.368 -2.562 RESID 176 (Q): HA 4.564 4.564 4.459 0.105 RESID 176 (Q): C 174.210 174.210 174.533 -0.323 RESID 176 (Q): CA 54.321 54.321 54.140 0.181 RESID 176 (Q): CB 30.805 30.805 31.653 -0.848 RESID 176 (Q): H 7.122 7.122 7.668 -0.546 RESID 177 (K): N 123.628 123.628 125.165 -1.537 RESID 177 (K): HA 4.989 4.989 5.033 -0.044 RESID 177 (K): C 175.461 175.461 175.189 0.272 RESID 177 (K): CA 55.580 55.580 55.579 0.001 RESID 177 (K): CB 33.369 33.369 34.315 -0.946 RESID 177 (K): H 8.679 8.679 8.228 0.451 RESID 178 (Y): N 126.820 126.820 123.759 3.061 RESID 178 (Y): HA 5.084 5.084 4.923 0.161 RESID 178 (Y): C 174.883 174.883 174.722 0.161 RESID 178 (Y): CA 57.082 57.082 56.733 0.349 RESID 178 (Y): CB 41.952 41.952 42.041 -0.089 RESID 178 (Y): H 9.407 9.407 9.170 0.237 RESID 179 (L): N 119.285 119.285 125.075 -5.790 RESID 179 (L): HA 4.993 4.993 4.832 0.161 RESID 179 (L): C 176.372 176.372 175.856 0.516 RESID 179 (L): CA 54.686 54.686 54.478 0.208 RESID 179 (L): CB 45.287 45.287 42.169 3.118 RESID 179 (L): H 8.457 8.457 9.106 -0.649 RESID 180 (V): N 119.136 119.136 119.713 -0.577 RESID 180 (V): HA 5.167 5.167 5.100 0.067 RESID 180 (V): C 175.007 175.007 174.726 0.281 RESID 180 (V): CA 60.829 60.829 59.171 1.658 RESID 180 (V): CB 35.132 35.132 34.084 1.048 RESID 180 (V): H 8.442 8.442 9.197 -0.755 RESID 181 (Q): N 121.769 121.769 122.875 -1.106 RESID 181 (Q): HA 4.365 4.365 4.861 -0.496 RESID 181 (Q): C 172.935 172.935 173.924 -0.989 RESID 181 (Q): CA 55.052 55.052 54.531 0.521 RESID 181 (Q): CB 36.079 36.079 33.006 3.073 RESID 181 (Q): H 8.986 8.986 8.730 0.256 RESID 182 (V): N 116.946 116.946 122.864 -5.918 RESID 182 (V): HA 5.444 5.444 4.775 0.669 RESID 182 (V): C 172.842 172.842 174.341 -1.499 RESID 182 (V): CA 59.501 59.501 60.145 -0.644 RESID 182 (V): CB 35.973 35.973 33.779 2.194 RESID 182 (V): H 8.425 8.425 8.607 -0.182 RESID 183 (R): N 122.701 122.701 125.593 -2.892 RESID 183 (R): HA 4.586 4.586 4.288 0.298 RESID 183 (R): C 173.613 173.613 172.985 0.628 RESID 183 (R): CA 54.760 54.760 54.662 0.098 RESID 183 (R): CB 33.484 33.484 33.195 0.289 RESID 183 (R): H 8.853 8.853 8.541 0.312 RESID 184 (C): N 113.995 113.995 121.359 -7.364 RESID 184 (C): HA 6.281 6.281 4.784 1.497 RESID 184 (C): C 172.060 172.060 173.650 -1.590 RESID 184 (C): CA 54.763 54.763 56.571 -1.808 RESID 184 (C): CB 34.453 34.453 30.914 3.539 RESID 184 (C): H 8.869 8.869 8.423 0.446 RESID 185 (K): N 119.231 119.231 126.995 -7.764 RESID 185 (K): HA 4.650 4.650 4.920 -0.270 RESID 185 (K): C 172.274 172.274 174.489 -2.215 RESID 185 (K): CA 53.192 53.192 54.232 -1.040 RESID 185 (K): CB 33.530 33.530 31.907 1.623 RESID 185 (K): H 8.680 8.680 8.503 0.177 RESID 186 (P): HA 4.874 4.874 4.569 0.305 RESID 186 (P): C 177.163 177.163 177.707 -0.544 RESID 186 (P): CA 60.867 60.867 62.248 -1.381 RESID 186 (P): CB 31.041 31.041 32.795 -1.754 RESID 187 (D): N 121.615 121.615 119.273 2.342 RESID 187 (D): HA 4.571 4.571 4.432 0.139 RESID 187 (D): C 176.587 176.587 176.324 0.263 RESID 187 (D): CA 56.898 56.898 56.151 0.747 RESID 187 (D): CB 40.161 40.161 40.580 -0.419 RESID 187 (D): H 8.377 8.377 8.839 -0.462 RESID 188 (H): N 115.767 115.767 115.698 0.069 RESID 188 (H): HA 4.487 4.487 4.726 -0.239 RESID 188 (H): C 174.877 174.877 174.806 0.071 RESID 188 (H): CA 56.060 56.060 56.557 -0.497 RESID 188 (H): CB 29.064 29.064 30.006 -0.942 RESID 188 (H): H 8.020 8.020 8.455 -0.435 RESID 189 (G): N 108.492 108.492 106.619 1.873 RESID 189 (G): C 171.977 171.977 172.789 -0.812 RESID 189 (G): CA 44.356 44.356 44.456 -0.100 RESID 189 (G): H 7.648 7.648 7.570 0.078 RESID 190 (Y): N 120.823 120.823 120.079 0.744 RESID 190 (Y): HA 4.589 4.589 4.408 0.181 RESID 190 (Y): C 174.685 174.685 175.168 -0.483 RESID 190 (Y): CA 55.924 55.924 56.359 -0.435 RESID 190 (Y): CB 40.462 40.462 39.108 1.354 RESID 190 (Y): H 8.265 8.265 8.392 -0.127 RESID 191 (W): N 117.501 117.501 124.024 -6.523 RESID 191 (W): HA 4.399 4.399 4.619 -0.220 RESID 191 (W): C 178.522 178.522 174.994 3.528 RESID 191 (W): CA 57.620 57.620 56.247 1.373 RESID 191 (W): CB 30.530 30.530 29.419 1.111 RESID 191 (W): H 7.637 7.637 8.187 -0.550 RESID 192 (S): N 117.327 117.327 117.622 -0.295 RESID 192 (S): HA 4.314 4.314 4.450 -0.136 RESID 192 (S): C 173.924 173.924 173.438 0.486 RESID 192 (S): CA 57.840 57.840 57.614 0.226 RESID 192 (S): CB 67.312 67.312 63.854 3.458 RESID 192 (S): H 9.755 9.755 8.572 1.183 RESID 193 (A): N 120.747 120.747 123.346 -2.599 RESID 193 (A): HA 4.134 4.134 4.819 -0.685 RESID 193 (A): C 178.311 178.311 174.538 3.773 RESID 193 (A): CA 52.387 52.387 51.818 0.569 RESID 193 (A): CB 18.821 18.821 20.105 -1.284 RESID 193 (A): H 8.824 8.824 7.533 1.291 RESID 194 (W): N 120.634 120.634 118.495 2.139 RESID 194 (W): HA 4.314 4.314 4.663 -0.349 RESID 194 (W): C 177.944 177.944 176.459 1.485 RESID 194 (W): CA 57.825 57.825 56.931 0.894 RESID 194 (W): CB 29.702 29.702 31.488 -1.786 RESID 194 (W): H 8.118 8.118 8.382 -0.264 RESID 195 (S): N 118.649 118.649 113.641 5.008 RESID 195 (S): HA 4.372 4.372 4.586 -0.214 RESID 195 (S): C 170.132 170.132 172.589 -2.457 RESID 195 (S): CA 57.851 57.851 58.773 -0.922 RESID 195 (S): CB 62.213 62.213 62.834 -0.621 RESID 195 (S): H 9.327 9.327 8.516 0.811 RESID 196 (P): HA 4.585 4.585 4.462 0.123 RESID 196 (P): C 178.242 178.242 175.029 3.213 RESID 196 (P): CA 63.403 63.403 62.649 0.754 RESID 196 (P): CB 31.405 31.405 30.814 0.591 RESID 197 (A): N 127.219 127.219 128.269 -1.050 RESID 197 (A): HA 4.680 4.680 4.285 0.395 RESID 197 (A): C 178.043 178.043 176.813 1.230 RESID 197 (A): CA 52.309 52.309 50.929 1.380 RESID 197 (A): CB 18.973 18.973 19.560 -0.587 RESID 197 (A): H 9.001 9.001 7.897 1.104 RESID 198 (T): N 118.178 118.178 121.645 -3.467 RESID 198 (T): HA 4.598 4.598 4.546 0.052 RESID 198 (T): C 172.242 172.242 173.259 -1.017 RESID 198 (T): CA 61.440 61.440 61.746 -0.306 RESID 198 (T): CB 70.945 70.945 69.772 1.173 RESID 198 (T): H 8.617 8.617 8.698 -0.081 RESID 199 (F): N 123.141 123.141 126.990 -3.849 RESID 199 (F): HA 5.867 5.867 5.057 0.810 RESID 199 (F): C 175.273 175.273 175.881 -0.608 RESID 199 (F): CA 55.877 55.877 57.955 -2.078 RESID 199 (F): CB 42.052 42.052 39.789 2.263 RESID 199 (F): H 8.419 8.419 8.961 -0.542 RESID 200 (I): N 118.251 118.251 124.956 -6.705 RESID 200 (I): HA 4.674 4.674 4.601 0.073 RESID 200 (I): C 171.732 171.732 174.377 -2.645 RESID 200 (I): CA 58.046 58.046 59.120 -1.074 RESID 200 (I): CB 41.631 41.631 42.511 -0.880 RESID 200 (I): H 8.940 8.940 9.275 -0.335 RESID 201 (Q): N 127.961 127.961 127.458 0.503 RESID 201 (Q): HA 4.592 4.592 4.624 -0.032 RESID 201 (Q): C 174.363 174.363 175.487 -1.124 RESID 201 (Q): CA 54.484 54.484 54.618 -0.134 RESID 201 (Q): CB 29.320 29.320 29.710 -0.390 RESID 201 (Q): H 8.641 8.641 8.602 0.039 RESID 202 (I): N 129.177 129.177 127.528 1.649 RESID 202 (I): HA 4.406 4.406 4.428 -0.022 RESID 202 (I): C 175.609 175.609 173.949 1.660 RESID 202 (I): CA 56.023 56.023 57.192 -1.169 RESID 202 (I): CB 35.689 35.689 37.722 -2.033 RESID 202 (I): H 8.676 8.676 8.610 0.066 RESID 203 (P): HA 4.578 4.578 4.622 -0.044 RESID 203 (P): CB 33.030 33.030 32.896 0.134 RESID 204 (S): N 115.204 115.204 115.861 -0.657 RESID 204 (S): HA 4.108 4.108 4.273 -0.165 RESID 204 (S): C 173.757 173.757 175.439 -1.682 RESID 204 (S): CA 60.355 60.355 60.978 -0.623 RESID 204 (S): CB 63.094 63.094 63.044 0.050 RESID 204 (S): H 7.914 7.914 8.733 -0.819 RESID 205 (D): N 118.737 118.737 120.142 -1.405 RESID 205 (D): HA 4.659 4.659 4.624 0.035 RESID 205 (D): C 175.704 175.704 176.195 -0.491 RESID 205 (D): CA 53.229 53.229 54.643 -1.414 RESID 205 (D): CB 40.152 40.152 39.800 0.352 RESID 205 (D): H 8.244 8.244 8.428 -0.184 RESID 206 (F): N 120.285 120.285 120.439 -0.154 RESID 206 (F): HA 4.411 4.411 4.343 0.068 RESID 206 (F): C 174.781 174.781 174.686 0.095 RESID 206 (F): CA 58.706 58.706 60.205 -1.499 RESID 206 (F): CB 40.075 40.075 40.212 -0.137 RESID 206 (F): H 7.595 7.595 7.486 0.109 RESID 207 (T): N 115.253 115.253 113.846 1.407 RESID 207 (T): HA 4.294 4.294 4.562 -0.268 RESID 207 (T): C 173.714 173.714 174.399 -0.685 RESID 207 (T): CA 61.742 61.742 60.220 1.522 RESID 207 (T): CB 70.070 70.070 71.154 -1.084 RESID 207 (T): H 7.812 7.812 7.387 0.425 RESID 208 (M): N 122.575 122.575 123.327 -0.752 RESID 208 (M): HA 4.555 4.555 4.211 0.344 RESID 208 (M): C 175.656 175.656 176.359 -0.703 RESID 208 (M): CA 55.451 55.451 57.700 -2.249 RESID 208 (M): CB 33.175 33.175 32.407 0.768 RESID 208 (M): H 8.391 8.391 8.552 -0.161 RESID 209 (N): N 120.351 120.351 116.188 4.163 RESID 209 (N): HA 4.785 4.785 4.488 0.297 RESID 209 (N): C 173.846 173.846 173.943 -0.097 RESID 209 (N): CA 53.341 53.341 54.272 -0.931 RESID 209 (N): CB 39.600 39.600 36.910 2.690 RESID 209 (N): H 8.442 8.442 8.388 0.054 N HA C CA CB H RESID 100 (I): 3.216 0.271 -0.516 -2.531 0.936 0.797 RESID 101 (V): 5.155 0.039 -0.573 0.468 1.150 0.346 RESID 102 (Q): -4.001 0.111 -0.453 -0.042 0.841 0.176 RESID 103 (P): ----- 0.122 -0.030 -0.874 -0.363 ----- RESID 104 (D): -2.413 0.022 -2.307 1.806 -1.150 -0.571 RESID 106 (P): ----- -0.179 -2.297 -0.404 -0.334 ----- RESID 107 (L): 2.924 -0.210 0.017 0.331 2.336 -0.798 RESID 108 (E): -3.232 -0.160 0.045 -0.576 -0.328 -0.109 RESID 109 (L): -1.070 0.495 0.290 1.186 0.070 0.056 RESID 110 (A): 0.453 0.159 0.057 -0.283 1.698 0.823 RESID 111 (V): -9.045 0.671 -0.932 -2.145 1.905 -0.097 RESID 112 (E): -3.540 -0.019 0.607 1.270 1.277 0.138 RESID 113 (V): 3.297 -0.357 0.559 1.538 -2.394 0.429 RESID 114 (K): -0.196 -0.207 0.047 -0.343 -1.668 0.132 RESID 115 (Q): -3.950 0.267 -1.398 -0.718 1.164 0.067 RESID 116 (P): ----- 0.084 0.537 -0.268 -0.106 ----- RESID 117 (E): 1.053 -0.020 0.337 0.565 0.024 0.441 RESID 118 (D): -2.373 -0.094 -1.332 0.004 -0.347 0.360 RESID 119 (R): -6.604 0.100 -1.203 -0.598 1.143 -0.466 RESID 120 (K): -1.921 0.096 -1.432 -0.268 -0.706 -0.279 RESID 121 (P): ----- 0.540 -0.582 -0.174 1.732 ----- RESID 122 (Y): -8.082 -0.175 -0.741 0.382 -0.653 -0.090 RESID 123 (L): -1.822 0.100 -1.367 -0.889 0.588 0.465 RESID 124 (W): -1.647 0.174 -0.694 1.008 1.004 -0.001 RESID 125 (I): -1.556 0.037 -1.302 -0.140 2.180 -0.541 RESID 126 (K): -1.004 -0.002 -0.768 1.044 0.713 -0.062 RESID 127 (W): -4.130 -0.435 -2.182 2.893 -1.584 0.164 RESID 128 (S): -4.053 0.317 -1.760 -0.848 1.240 0.114 RESID 129 (P): ----- 0.286 ----- ----- ----- ----- RESID 130 (P): ----- 0.063 -1.846 -0.509 -0.060 ----- RESID 131 (T): -3.266 -0.089 -0.983 -2.058 0.268 -0.435 RESID 132 (L): 7.355 0.104 -1.917 0.243 -0.299 0.707 RESID 133 (I): 7.371 0.347 0.680 -1.913 0.758 -0.801 RESID 134 (D): 2.555 0.267 0.353 -0.618 1.081 -0.140 RESID 135 (L): 0.024 -0.244 0.382 0.129 0.650 -0.488 RESID 136 (K): -5.321 -0.218 0.733 1.107 -0.961 0.122 RESID 137 (T): -2.629 -0.321 -0.636 0.281 -0.125 -0.298 RESID 138 (G): -6.178 ----- -0.880 0.429 ----- -0.517 RESID 139 (W): -2.796 -0.131 -0.366 0.479 -0.488 -0.570 RESID 140 (F): -3.140 0.511 0.554 -0.920 1.038 0.505 RESID 141 (T): -5.410 0.355 0.575 0.863 -0.593 0.646 RESID 142 (L): -1.027 0.088 -0.454 0.856 0.655 -0.022 RESID 143 (L): -5.525 0.109 0.735 -1.450 2.170 -0.021 RESID 144 (Y): -6.496 0.882 -0.032 0.585 2.212 -0.010 RESID 145 (E): 0.721 0.116 -1.087 -0.468 1.420 -0.692 RESID 146 (I): -5.094 0.028 0.405 -1.534 2.166 -0.445 RESID 147 (R): -7.277 0.418 -1.441 -0.560 2.838 0.225 RESID 148 (L): -1.747 0.112 0.750 1.168 0.315 0.079 RESID 149 (K): 1.481 0.178 -0.990 0.378 -1.279 0.039 RESID 150 (P): ----- -0.262 0.250 -0.325 -0.627 ----- RESID 151 (E): 4.378 -0.345 -0.141 1.404 1.087 0.449 RESID 152 (K): -3.706 -0.179 0.973 0.561 -0.798 0.434 RESID 153 (A): -0.646 -0.214 -0.043 0.245 -0.041 -0.201 RESID 154 (A): ----- -0.001 -0.227 0.146 1.007 ----- RESID 155 (E): -2.167 0.100 -0.387 -0.500 1.677 -0.579 RESID 156 (W): 0.133 -0.295 -0.113 0.293 0.234 0.140 RESID 157 (E): -0.417 0.124 -0.898 -0.079 0.421 -0.124 RESID 158 (I): -1.777 0.544 0.375 -0.534 1.343 -0.418 RESID 159 (H): -1.782 -0.182 -0.010 0.602 3.073 -0.107 RESID 160 (F): -0.783 0.449 -0.708 -0.328 -1.082 0.133 RESID 161 (A): 2.982 0.479 -0.434 -1.682 0.045 0.224 RESID 162 (G): -0.967 ----- -0.604 1.071 ----- -2.242 RESID 163 (Q): 2.088 0.660 3.022 -0.314 1.009 0.825 RESID 164 (Q): 0.706 -0.290 -1.421 1.761 -0.238 -0.197 RESID 165 (T): -5.326 -0.823 -0.564 -2.250 -1.623 -0.656 RESID 166 (E): -5.161 0.100 0.640 -1.080 0.231 -0.737 RESID 167 (F): -1.530 -0.478 -1.341 2.549 1.471 0.078 RESID 168 (K): -0.926 0.081 -0.472 0.665 -0.179 -0.510 RESID 169 (I): 0.187 0.091 0.314 0.293 -0.432 0.230 RESID 170 (L): 0.205 0.098 -0.918 0.495 0.472 0.049 RESID 171 (S): -3.166 0.260 -0.714 -1.230 0.624 -0.655 RESID 172 (L): 0.514 -0.149 -0.956 -0.321 0.462 0.042 RESID 173 (H): 0.448 0.038 0.200 0.449 -2.396 -0.141 RESID 174 (P): ----- -0.157 0.665 -0.921 1.355 ----- RESID 175 (G): -3.547 ----- 0.147 1.290 ----- -1.042 RESID 176 (Q): -2.562 0.105 -0.323 0.181 -0.848 -0.546 RESID 177 (K): -1.537 -0.044 0.272 0.001 -0.946 0.451 RESID 178 (Y): 3.061 0.161 0.161 0.349 -0.089 0.237 RESID 179 (L): -5.790 0.161 0.516 0.208 3.118 -0.649 RESID 180 (V): -0.577 0.067 0.281 1.658 1.048 -0.755 RESID 181 (Q): -1.106 -0.496 -0.989 0.521 3.073 0.256 RESID 182 (V): -5.918 0.669 -1.499 -0.644 2.194 -0.182 RESID 183 (R): -2.892 0.298 0.628 0.098 0.289 0.312 RESID 184 (C): -7.364 1.497 -1.590 -1.808 3.539 0.446 RESID 185 (K): -7.764 -0.270 -2.215 -1.040 1.623 0.177 RESID 186 (P): ----- 0.305 -0.544 -1.381 -1.754 ----- RESID 187 (D): 2.342 0.139 0.263 0.747 -0.419 -0.462 RESID 188 (H): 0.069 -0.239 0.071 -0.497 -0.942 -0.435 RESID 189 (G): 1.873 ----- -0.812 -0.100 ----- 0.078 RESID 190 (Y): 0.744 0.181 -0.483 -0.435 1.354 -0.127 RESID 191 (W): -6.523 -0.220 3.528 1.373 1.111 -0.550 RESID 192 (S): -0.295 -0.136 0.486 0.226 3.458 1.183 RESID 193 (A): -2.599 -0.685 3.773 0.569 -1.284 1.291 RESID 194 (W): 2.139 -0.349 1.485 0.894 -1.786 -0.264 RESID 195 (S): 5.008 -0.214 -2.457 -0.922 -0.621 0.811 RESID 196 (P): ----- 0.123 3.213 0.754 0.591 ----- RESID 197 (A): -1.050 0.395 1.230 1.380 -0.587 1.104 RESID 198 (T): -3.467 0.052 -1.017 -0.306 1.173 -0.081 RESID 199 (F): -3.849 0.810 -0.608 -2.078 2.263 -0.542 RESID 200 (I): -6.705 0.073 -2.645 -1.074 -0.880 -0.335 RESID 201 (Q): 0.503 -0.032 -1.124 -0.134 -0.390 0.039 RESID 202 (I): 1.649 -0.022 1.660 -1.169 -2.033 0.066 RESID 203 (P): ----- -0.044 ----- ----- 0.134 ----- RESID 204 (S): -0.657 -0.165 -1.682 -0.623 0.050 -0.819 RESID 205 (D): -1.405 0.035 -0.491 -1.414 0.352 -0.184 RESID 206 (F): -0.154 0.068 0.095 -1.499 -0.137 0.109 RESID 207 (T): 1.407 -0.268 -0.685 1.522 -1.084 0.425 RESID 208 (M): -0.752 0.344 -0.703 -2.249 0.768 -0.161 RESID 209 (N): 4.163 0.297 -0.097 -0.931 2.690 0.054 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 97 Average Difference: 1.456 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 114 Average Difference: -0.057 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 108 Average Difference: 0.274 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 108 Average Difference: 0.075 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 105 Average Difference: -0.403 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 97 Average Difference: 0.048 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.931 -0.307 RESID 99 (Y): C 174.994 174.994 174.608 0.386 RESID 99 (Y): CA 57.524 57.524 56.981 0.543 RESID 99 (Y): CB 38.543 38.543 39.621 -1.078 RESID 100 (I): N 124.242 124.242 126.930 -2.688 RESID 100 (I): HA 4.058 4.058 4.090 -0.032 RESID 100 (I): C 174.994 174.994 174.536 0.458 RESID 100 (I): CA 60.621 60.621 61.250 -0.629 RESID 100 (I): CB 38.685 38.685 37.902 0.783 RESID 100 (I): H 8.034 8.034 8.324 -0.290 RESID 101 (V): N 123.770 123.770 128.099 -4.329 RESID 101 (V): HA 4.024 4.024 4.207 -0.183 RESID 101 (V): C 174.457 174.457 174.021 0.436 RESID 101 (V): CA 62.142 62.142 60.668 1.474 RESID 101 (V): CB 32.961 32.961 35.400 -2.439 RESID 101 (V): H 7.858 7.858 8.155 -0.297 RESID 102 (Q): N 124.937 124.937 126.959 -2.022 RESID 102 (Q): HA 4.859 4.859 4.665 0.194 RESID 102 (Q): C 173.189 173.189 173.675 -0.486 RESID 102 (Q): CA 52.458 52.458 52.108 0.350 RESID 102 (Q): CB 30.185 30.185 27.123 3.062 RESID 102 (Q): H 8.269 8.269 8.379 -0.110 RESID 103 (P): HA 4.533 4.533 4.383 0.150 RESID 103 (P): C 175.646 175.646 175.945 -0.299 RESID 103 (P): CA 62.290 62.290 63.743 -1.453 RESID 103 (P): CB 31.983 31.983 32.440 -0.457 RESID 104 (D): N 120.340 120.340 115.217 5.123 RESID 104 (D): HA 4.851 4.851 4.746 0.105 RESID 104 (D): C 171.565 171.565 174.521 -2.956 RESID 104 (D): CA 53.742 53.742 51.789 1.953 RESID 104 (D): CB 40.258 40.258 40.326 -0.068 RESID 104 (D): H 7.897 7.897 8.094 -0.197 RESID 106 (P): HA 4.332 4.332 4.584 -0.252 RESID 106 (P): C 174.091 174.091 176.561 -2.470 RESID 106 (P): CA 62.569 62.569 62.306 0.263 RESID 106 (P): CB 32.391 32.391 32.310 0.080 RESID 107 (L): N 118.910 118.910 120.956 -2.046 RESID 107 (L): HA 4.642 4.642 4.893 -0.251 RESID 107 (L): C 175.964 175.964 176.123 -0.159 RESID 107 (L): CA 53.919 53.919 52.642 1.277 RESID 107 (L): CB 46.315 46.315 44.272 2.043 RESID 107 (L): H 7.793 7.793 8.852 -1.059 RESID 108 (E): N 113.307 113.307 117.334 -4.027 RESID 108 (E): HA 3.805 3.805 3.925 -0.120 RESID 108 (E): C 175.118 175.118 175.741 -0.623 RESID 108 (E): CA 56.418 56.418 56.931 -0.513 RESID 108 (E): CB 27.789 27.789 28.239 -0.451 RESID 108 (E): H 8.539 8.539 8.801 -0.262 RESID 109 (L): N 120.420 120.420 121.269 -0.849 RESID 109 (L): HA 4.903 4.903 4.493 0.410 RESID 109 (L): C 176.238 176.238 176.265 -0.027 RESID 109 (L): CA 56.228 56.228 54.858 1.370 RESID 109 (L): CB 42.021 42.021 42.258 -0.236 RESID 109 (L): H 8.053 8.053 8.009 0.044 RESID 110 (A): N 132.286 132.286 131.321 0.965 RESID 110 (A): HA 4.833 4.833 4.843 -0.010 RESID 110 (A): C 175.560 175.560 175.373 0.187 RESID 110 (A): CA 51.152 51.152 50.744 0.408 RESID 110 (A): CB 21.788 21.788 21.024 0.764 RESID 110 (A): H 9.653 9.653 9.038 0.615 RESID 111 (V): N 116.305 116.305 124.303 -7.998 RESID 111 (V): HA 5.293 5.293 4.443 0.850 RESID 111 (V): C 174.459 174.459 175.124 -0.665 RESID 111 (V): CA 59.146 59.146 61.335 -2.189 RESID 111 (V): CB 35.256 35.256 32.852 2.404 RESID 111 (V): H 8.477 8.477 8.646 -0.169 RESID 112 (E): N 122.235 122.235 129.650 -7.415 RESID 112 (E): HA 4.659 4.659 4.722 -0.063 RESID 112 (E): C 174.581 174.581 174.208 0.373 RESID 112 (E): CA 55.224 55.224 54.583 0.641 RESID 112 (E): CB 34.744 34.744 33.290 1.454 RESID 112 (E): H 8.947 8.947 8.620 0.327 RESID 113 (V): N 124.568 124.568 126.706 -2.138 RESID 113 (V): HA 4.441 4.441 4.094 0.347 RESID 113 (V): C 175.480 175.480 175.234 0.246 RESID 113 (V): CA 62.281 62.281 62.240 0.041 RESID 113 (V): CB 31.565 31.565 32.627 -1.062 RESID 113 (V): H 9.044 9.044 8.738 0.306 RESID 114 (K): N 128.676 128.676 129.849 -1.173 RESID 114 (K): HA 4.403 4.403 4.305 0.098 RESID 114 (K): C 174.547 174.547 175.009 -0.462 RESID 114 (K): CA 53.518 53.518 54.559 -1.041 RESID 114 (K): CB 32.995 32.995 32.261 0.734 RESID 114 (K): H 8.788 8.788 8.698 0.090 RESID 115 (Q): N 119.854 119.854 123.787 -3.933 RESID 115 (Q): HA 4.691 4.691 4.600 0.091 RESID 115 (Q): C 172.587 172.587 173.831 -1.244 RESID 115 (Q): CA 52.787 52.787 53.549 -0.762 RESID 115 (Q): CB 30.109 30.109 29.866 0.243 RESID 115 (Q): H 8.537 8.537 8.585 -0.048 RESID 116 (P): HA 4.526 4.526 4.490 0.036 RESID 116 (P): C 176.958 176.958 176.512 0.446 RESID 116 (P): CA 62.106 62.106 62.312 -0.206 RESID 116 (P): CB 32.375 32.375 32.648 -0.273 RESID 117 (E): N 119.774 119.774 119.500 0.274 RESID 117 (E): HA 4.079 4.079 4.133 -0.054 RESID 117 (E): C 176.961 176.961 176.784 0.177 RESID 117 (E): CA 58.256 58.256 58.109 0.147 RESID 117 (E): CB 29.653 29.653 29.793 -0.140 RESID 117 (E): H 8.806 8.806 8.545 0.261 RESID 118 (D): N 116.513 116.513 119.593 -3.080 RESID 118 (D): HA 4.482 4.482 4.577 -0.095 RESID 118 (D): C 175.271 175.271 176.256 -0.985 RESID 118 (D): CA 54.231 54.231 54.027 0.204 RESID 118 (D): CB 40.460 40.460 41.122 -0.662 RESID 118 (D): H 8.449 8.449 7.926 0.523 RESID 119 (R): N 115.342 115.342 121.632 -6.290 RESID 119 (R): HA 4.491 4.491 4.282 0.209 RESID 119 (R): C 174.745 174.745 175.731 -0.986 RESID 119 (R): CA 54.806 54.806 56.094 -1.288 RESID 119 (R): CB 32.004 32.004 30.916 1.088 RESID 119 (R): H 7.448 7.448 7.875 -0.427 RESID 120 (K): N 119.981 119.981 123.015 -3.034 RESID 120 (K): HA 4.489 4.489 4.395 0.094 RESID 120 (K): C 173.641 173.641 175.272 -1.631 RESID 120 (K): CA 54.621 54.621 54.141 0.480 RESID 120 (K): CB 31.611 31.611 31.617 -0.006 RESID 120 (K): H 7.982 7.982 8.222 -0.240 RESID 121 (P): HA 4.813 4.813 4.483 0.330 RESID 121 (P): C 174.901 174.901 175.527 -0.626 RESID 121 (P): CA 62.720 62.720 62.939 -0.219 RESID 121 (P): CB 33.066 33.066 31.799 1.267 RESID 122 (Y): N 111.573 111.573 116.598 -5.025 RESID 122 (Y): HA 5.134 5.134 5.157 -0.023 RESID 122 (Y): C 172.672 172.672 172.964 -0.292 RESID 122 (Y): CA 55.650 55.650 56.268 -0.618 RESID 122 (Y): CB 40.394 40.394 40.295 0.099 RESID 122 (Y): H 8.287 8.287 8.679 -0.392 RESID 123 (L): N 120.288 120.288 121.251 -0.963 RESID 123 (L): HA 4.907 4.907 4.648 0.259 RESID 123 (L): C 174.277 174.277 175.261 -0.984 RESID 123 (L): CA 53.789 53.789 54.381 -0.592 RESID 123 (L): CB 44.717 44.717 44.597 0.120 RESID 123 (L): H 9.073 9.073 8.648 0.425 RESID 124 (W): N 130.187 130.187 131.602 -1.415 RESID 124 (W): HA 5.555 5.555 5.465 0.090 RESID 124 (W): C 173.810 173.810 174.398 -0.588 RESID 124 (W): CA 55.161 55.161 54.634 0.527 RESID 124 (W): CB 31.383 31.383 30.765 0.619 RESID 124 (W): H 9.628 9.628 9.331 0.297 RESID 125 (I): N 128.941 128.941 129.778 -0.837 RESID 125 (I): HA 4.814 4.814 4.505 0.309 RESID 125 (I): C 173.004 173.004 173.935 -0.931 RESID 125 (I): CA 60.152 60.152 60.396 -0.244 RESID 125 (I): CB 41.018 41.018 38.694 2.324 RESID 125 (I): H 8.867 8.867 9.253 -0.386 RESID 126 (K): N 124.705 124.705 127.213 -2.508 RESID 126 (K): HA 4.553 4.553 4.538 0.015 RESID 126 (K): C 173.764 173.764 174.384 -0.620 RESID 126 (K): CA 55.137 55.137 53.959 1.179 RESID 126 (K): CB 35.952 35.952 36.067 -0.115 RESID 126 (K): H 8.789 8.789 8.512 0.277 RESID 127 (W): N 118.127 118.127 123.208 -5.081 RESID 127 (W): HA 5.010 5.010 5.364 -0.354 RESID 127 (W): C 173.354 173.354 174.762 -1.408 RESID 127 (W): CA 57.079 57.079 54.045 3.034 RESID 127 (W): CB 29.480 29.480 31.401 -1.921 RESID 127 (W): H 7.408 7.408 7.342 0.066 RESID 128 (S): N 113.791 113.791 116.024 -2.233 RESID 128 (S): HA 5.137 5.137 5.005 0.132 RESID 128 (S): C 171.258 171.258 172.359 -1.101 RESID 128 (S): CA 55.299 55.299 54.401 0.897 RESID 128 (S): CB 63.849 63.849 63.968 -0.119 RESID 128 (S): H 8.972 8.972 8.914 0.058 RESID 129 (P): HA 4.953 4.953 4.827 0.126 RESID 130 (P): HA 4.515 4.515 4.430 0.085 RESID 130 (P): C 176.322 176.322 176.691 -0.369 RESID 130 (P): CA 62.668 62.668 63.177 -0.509 RESID 130 (P): CB 32.077 32.077 32.380 -0.303 RESID 131 (T): N 113.844 113.844 114.011 -0.167 RESID 131 (T): HA 4.147 4.147 4.085 0.062 RESID 131 (T): C 174.576 174.576 174.815 -0.239 RESID 131 (T): CA 62.833 62.833 64.525 -1.692 RESID 131 (T): CB 69.346 69.346 69.049 0.297 RESID 131 (T): H 8.128 8.128 8.213 -0.085 RESID 132 (L): N 125.831 125.831 119.962 5.869 RESID 132 (L): HA 4.432 4.432 4.543 -0.111 RESID 132 (L): C 176.794 176.794 175.684 1.110 RESID 132 (L): CA 54.799 54.799 55.014 -0.214 RESID 132 (L): CB 42.344 42.344 42.578 -0.234 RESID 132 (L): H 8.336 8.336 7.632 0.704 RESID 133 (I): N 121.733 121.733 120.913 0.820 RESID 133 (I): HA 4.070 4.070 4.218 -0.148 RESID 133 (I): C 175.690 175.690 175.657 0.033 RESID 133 (I): CA 61.695 61.695 60.752 0.943 RESID 133 (I): CB 38.553 38.553 39.962 -1.409 RESID 133 (I): H 8.054 8.054 8.449 -0.395 RESID 134 (D): N 121.852 121.852 117.805 4.047 RESID 134 (D): HA 4.573 4.573 4.431 0.142 RESID 134 (D): C 176.011 176.011 175.170 0.841 RESID 134 (D): CA 54.346 54.346 55.104 -0.758 RESID 134 (D): CB 41.096 41.096 40.829 0.267 RESID 134 (D): H 8.254 8.254 8.440 -0.186 RESID 135 (L): N 122.044 122.044 120.854 1.190 RESID 135 (L): HA 4.225 4.225 4.454 -0.229 RESID 135 (L): C 177.779 177.779 176.487 1.292 RESID 135 (L): CA 55.748 55.748 54.525 1.223 RESID 135 (L): CB 42.220 42.220 42.627 -0.407 RESID 135 (L): H 8.052 8.052 7.742 0.310 RESID 136 (K): N 119.589 119.589 123.463 -3.874 RESID 136 (K): HA 4.225 4.225 4.702 -0.477 RESID 136 (K): C 177.024 177.024 174.929 2.095 RESID 136 (K): CA 57.161 57.161 54.594 2.567 RESID 136 (K): CB 32.220 32.220 34.952 -2.732 RESID 136 (K): H 8.295 8.295 8.364 -0.069 RESID 137 (T): N 112.003 112.003 116.742 -4.739 RESID 137 (T): HA 4.189 4.189 4.232 -0.043 RESID 137 (T): C 174.914 174.914 174.820 0.094 RESID 137 (T): CA 62.152 62.152 63.585 -1.433 RESID 137 (T): CB 69.513 69.513 68.390 1.123 RESID 137 (T): H 7.787 7.787 8.414 -0.627 RESID 138 (G): N 109.975 109.975 115.250 -5.275 RESID 138 (G): C 173.470 173.470 174.220 -0.750 RESID 138 (G): CA 45.370 45.370 45.253 0.117 RESID 138 (G): H 8.017 8.017 8.571 -0.554 RESID 139 (W): N 119.581 119.581 123.091 -3.510 RESID 139 (W): HA 4.634 4.634 4.953 -0.319 RESID 139 (W): C 175.349 175.349 175.237 0.112 RESID 139 (W): CA 56.762 56.762 57.692 -0.930 RESID 139 (W): CB 29.199 29.199 31.940 -2.741 RESID 139 (W): H 7.787 7.787 8.059 -0.272 RESID 140 (F): N 119.509 119.509 118.359 1.150 RESID 140 (F): HA 4.675 4.675 4.748 -0.073 RESID 140 (F): C 174.658 174.658 173.416 1.242 RESID 140 (F): CA 57.106 57.106 58.138 -1.032 RESID 140 (F): CB 40.150 40.150 40.407 -0.257 RESID 140 (F): H 7.871 7.871 7.909 -0.038 RESID 141 (T): N 116.290 116.290 120.591 -4.301 RESID 141 (T): HA 4.323 4.323 4.319 0.004 RESID 141 (T): C 173.009 173.009 172.439 0.570 RESID 141 (T): CA 61.830 61.830 59.161 2.669 RESID 141 (T): CB 70.489 70.489 70.321 0.168 RESID 141 (T): H 8.380 8.380 7.908 0.472 RESID 142 (L): N 124.270 124.270 125.609 -1.339 RESID 142 (L): HA 4.519 4.519 4.030 0.489 RESID 142 (L): C 174.651 174.651 175.077 -0.426 RESID 142 (L): CA 53.847 53.847 54.006 -0.159 RESID 142 (L): CB 44.418 44.418 42.120 2.297 RESID 142 (L): H 7.972 7.972 8.423 -0.451 RESID 143 (L): N 120.086 120.086 127.149 -7.063 RESID 143 (L): HA 4.666 4.666 4.294 0.372 RESID 143 (L): C 176.553 176.553 175.537 1.016 RESID 143 (L): CA 52.236 52.236 53.389 -1.153 RESID 143 (L): CB 44.725 44.725 41.882 2.844 RESID 143 (L): H 8.330 8.330 7.961 0.369 RESID 144 (Y): N 115.644 115.644 121.985 -6.341 RESID 144 (Y): HA 5.650 5.650 4.619 1.031 RESID 144 (Y): C 175.013 175.013 174.690 0.323 RESID 144 (Y): CA 57.301 57.301 56.546 0.755 RESID 144 (Y): CB 43.200 43.200 40.688 2.512 RESID 144 (Y): H 8.674 8.674 8.449 0.225 RESID 145 (E): N 120.669 120.669 121.452 -0.783 RESID 145 (E): HA 4.835 4.835 4.828 0.007 RESID 145 (E): C 173.623 173.623 174.656 -1.033 RESID 145 (E): CA 54.810 54.810 54.448 0.362 RESID 145 (E): CB 35.923 35.923 33.735 2.188 RESID 145 (E): H 8.186 8.186 8.896 -0.710 RESID 146 (I): N 118.773 118.773 125.909 -7.136 RESID 146 (I): HA 5.069 5.069 4.891 0.178 RESID 146 (I): C 174.840 174.840 174.185 0.655 RESID 146 (I): CA 58.375 58.375 59.928 -1.553 RESID 146 (I): CB 42.256 42.256 40.143 2.113 RESID 146 (I): H 8.707 8.707 9.092 -0.385 RESID 147 (R): N 120.594 120.594 128.165 -7.571 RESID 147 (R): HA 5.882 5.882 4.917 0.965 RESID 147 (R): C 172.997 172.997 174.366 -1.369 RESID 147 (R): CA 53.454 53.454 54.405 -0.951 RESID 147 (R): CB 34.273 34.273 30.747 3.526 RESID 147 (R): H 8.922 8.922 8.751 0.171 RESID 148 (L): N 119.958 119.958 122.739 -2.781 RESID 148 (L): HA 6.200 6.200 5.806 0.394 RESID 148 (L): C 175.544 175.544 174.684 0.860 RESID 148 (L): CA 54.601 54.601 53.668 0.933 RESID 148 (L): CB 46.908 46.908 46.519 0.389 RESID 148 (L): H 9.242 9.242 9.245 -0.003 RESID 149 (K): N 116.000 116.000 113.862 2.138 RESID 149 (K): HA 4.945 4.945 4.749 0.196 RESID 149 (K): C 172.459 172.459 173.259 -0.800 RESID 149 (K): CA 54.828 54.828 54.804 0.024 RESID 149 (K): CB 32.809 32.809 32.681 0.128 RESID 149 (K): H 8.399 8.399 8.316 0.083 RESID 150 (P): HA 4.103 4.103 4.235 -0.132 RESID 150 (P): C 178.630 178.630 178.230 0.400 RESID 150 (P): CA 61.651 61.651 61.575 0.076 RESID 150 (P): CB 31.521 31.521 32.195 -0.674 RESID 151 (E): N 125.100 125.100 120.108 4.992 RESID 151 (E): HA 3.580 3.580 3.831 -0.251 RESID 151 (E): C 176.912 176.912 176.933 -0.021 RESID 151 (E): CA 60.163 60.163 58.756 1.407 RESID 151 (E): CB 30.024 30.024 28.840 1.184 RESID 151 (E): H 8.865 8.865 8.408 0.457 RESID 152 (K): N 113.857 113.857 116.715 -2.858 RESID 152 (K): HA 4.150 4.150 4.313 -0.163 RESID 152 (K): C 176.530 176.530 175.463 1.067 RESID 152 (K): CA 56.088 56.088 55.320 0.768 RESID 152 (K): CB 31.681 31.681 31.717 -0.036 RESID 152 (K): H 8.356 8.356 8.031 0.325 RESID 153 (A): N 121.720 121.720 122.406 -0.686 RESID 153 (A): HA 4.252 4.252 4.527 -0.275 RESID 153 (A): C 177.098 177.098 177.017 0.081 RESID 153 (A): CA 51.651 51.651 50.851 0.800 RESID 153 (A): CB 20.289 20.289 19.907 0.382 RESID 153 (A): H 7.359 7.359 7.598 -0.239 RESID 154 (A): HA 4.171 4.171 4.000 0.171 RESID 154 (A): C 177.719 177.719 178.295 -0.576 RESID 154 (A): CA 53.285 53.285 53.805 -0.520 RESID 154 (A): CB 19.767 19.767 18.833 0.934 RESID 155 (E): N 115.658 115.658 116.732 -1.074 RESID 155 (E): HA 4.556 4.556 4.473 0.083 RESID 155 (E): C 174.857 174.857 175.262 -0.405 RESID 155 (E): CA 54.771 54.771 54.895 -0.124 RESID 155 (E): CB 32.247 32.247 31.311 0.936 RESID 155 (E): H 7.527 7.527 7.741 -0.214 RESID 156 (W): N 121.007 121.007 120.688 0.319 RESID 156 (W): HA 4.334 4.334 4.669 -0.335 RESID 156 (W): C 176.227 176.227 175.380 0.847 RESID 156 (W): CA 56.986 56.986 56.611 0.375 RESID 156 (W): CB 31.064 31.064 31.057 0.007 RESID 156 (W): H 8.499 8.499 8.519 -0.020 RESID 157 (E): N 123.107 123.107 124.858 -1.751 RESID 157 (E): HA 4.689 4.689 4.604 0.085 RESID 157 (E): C 174.904 174.904 175.546 -0.642 RESID 157 (E): CA 55.797 55.797 55.285 0.512 RESID 157 (E): CB 31.671 31.671 31.442 0.229 RESID 157 (E): H 8.930 8.930 8.739 0.191 RESID 158 (I): N 124.822 124.822 128.257 -3.435 RESID 158 (I): HA 4.972 4.972 4.313 0.659 RESID 158 (I): C 175.938 175.938 175.758 0.180 RESID 158 (I): CA 60.029 60.029 60.687 -0.658 RESID 158 (I): CB 39.652 39.652 38.668 0.984 RESID 158 (I): H 8.371 8.371 8.651 -0.280 RESID 159 (H): N 125.647 125.647 125.971 -0.324 RESID 159 (H): HA 4.750 4.750 4.965 -0.215 RESID 159 (H): C 173.704 173.704 173.660 0.044 RESID 159 (H): CA 54.910 54.910 54.346 0.564 RESID 159 (H): CB 34.940 34.940 33.554 1.386 RESID 159 (H): H 9.326 9.326 9.337 -0.011 RESID 160 (F): N 124.930 124.930 121.904 3.026 RESID 160 (F): HA 4.897 4.897 4.641 0.256 RESID 160 (F): C 174.606 174.606 175.344 -0.738 RESID 160 (F): CA 58.097 58.097 57.191 0.906 RESID 160 (F): CB 39.192 39.192 41.339 -2.147 RESID 160 (F): H 9.207 9.207 8.834 0.373 RESID 161 (A): N 130.696 130.696 127.286 3.410 RESID 161 (A): HA 4.645 4.645 4.372 0.273 RESID 161 (A): C 177.327 177.327 178.342 -1.015 RESID 161 (A): CA 51.333 51.333 53.424 -2.091 RESID 161 (A): CB 19.696 19.696 19.592 0.104 RESID 161 (A): H 8.371 8.371 8.692 -0.321 RESID 162 (G): N 105.725 105.725 106.419 -0.694 RESID 162 (G): C 173.920 173.920 174.422 -0.502 RESID 162 (G): CA 47.245 47.245 45.958 1.287 RESID 162 (G): H 6.059 6.059 8.461 -2.402 RESID 163 (Q): N 122.418 122.418 120.410 2.008 RESID 163 (Q): HA 5.120 5.120 4.468 0.652 RESID 163 (Q): C 176.832 176.832 173.861 2.971 RESID 163 (Q): CA 55.887 55.887 56.200 -0.313 RESID 163 (Q): CB 30.063 30.063 29.147 0.916 RESID 163 (Q): H 9.029 9.029 8.075 0.954 RESID 164 (Q): N 119.220 119.220 118.336 0.884 RESID 164 (Q): HA 4.373 4.373 4.692 -0.319 RESID 164 (Q): C 173.020 173.020 174.689 -1.669 RESID 164 (Q): CA 56.025 56.025 54.218 1.807 RESID 164 (Q): CB 30.868 30.868 31.121 -0.253 RESID 164 (Q): H 7.746 7.746 8.009 -0.263 RESID 165 (T): N 104.368 104.368 109.640 -5.272 RESID 165 (T): HA 3.264 3.264 3.589 -0.325 RESID 165 (T): C 171.726 171.726 172.486 -0.760 RESID 165 (T): CA 58.963 58.963 61.384 -2.421 RESID 165 (T): CB 66.777 66.777 68.332 -1.555 RESID 165 (T): H 7.716 7.716 8.283 -0.567 RESID 166 (E): N 113.260 113.260 118.091 -4.831 RESID 166 (E): HA 4.597 4.597 4.570 0.027 RESID 166 (E): C 174.977 174.977 174.454 0.523 RESID 166 (E): CA 53.742 53.742 54.062 -0.320 RESID 166 (E): CB 33.177 33.177 31.954 1.223 RESID 166 (E): H 6.562 6.562 7.375 -0.813 RESID 167 (F): N 122.043 122.043 126.032 -3.989 RESID 167 (F): HA 4.545 4.545 4.976 -0.431 RESID 167 (F): C 172.620 172.620 173.815 -1.195 RESID 167 (F): CA 58.957 58.957 56.914 2.043 RESID 167 (F): CB 45.667 45.667 43.372 2.295 RESID 167 (F): H 9.385 9.385 9.132 0.253 RESID 168 (K): N 122.342 122.342 124.884 -2.542 RESID 168 (K): HA 5.667 5.667 5.512 0.155 RESID 168 (K): C 174.656 174.656 175.356 -0.700 RESID 168 (K): CA 54.701 54.701 54.413 0.288 RESID 168 (K): CB 35.338 35.338 34.799 0.539 RESID 168 (K): H 7.129 7.129 7.672 -0.543 RESID 169 (I): N 122.191 122.191 123.409 -1.218 RESID 169 (I): HA 4.334 4.334 4.295 0.039 RESID 169 (I): C 175.258 175.258 174.914 0.344 RESID 169 (I): CA 59.091 59.091 58.930 0.161 RESID 169 (I): CB 39.295 39.295 39.642 -0.347 RESID 169 (I): H 8.978 8.978 8.988 -0.010 RESID 170 (L): N 126.298 126.298 126.047 0.251 RESID 170 (L): HA 4.647 4.647 4.607 0.040 RESID 170 (L): C 176.979 176.979 177.415 -0.436 RESID 170 (L): CA 56.171 56.171 55.621 0.550 RESID 170 (L): CB 43.187 43.187 42.791 0.396 RESID 170 (L): H 8.647 8.647 8.588 0.059 RESID 171 (S): N 112.997 112.997 116.444 -3.447 RESID 171 (S): HA 4.792 4.792 4.515 0.277 RESID 171 (S): C 172.975 172.975 173.435 -0.460 RESID 171 (S): CA 57.259 57.259 59.044 -1.785 RESID 171 (S): CB 62.829 62.829 61.531 1.298 RESID 171 (S): H 7.438 7.438 8.139 -0.701 RESID 172 (L): N 124.862 124.862 123.236 1.626 RESID 172 (L): HA 4.454 4.454 4.541 -0.087 RESID 172 (L): C 175.166 175.166 175.591 -0.425 RESID 172 (L): CA 53.276 53.276 53.623 -0.347 RESID 172 (L): CB 45.925 45.925 45.450 0.475 RESID 172 (L): H 7.932 7.932 7.679 0.253 RESID 173 (H): N 120.512 120.512 121.897 -1.385 RESID 173 (H): HA 5.027 5.027 5.064 -0.037 RESID 173 (H): C 173.227 173.227 172.853 0.374 RESID 173 (H): CA 53.512 53.512 53.312 0.200 RESID 173 (H): CB 30.896 30.896 31.942 -1.046 RESID 173 (H): H 8.350 8.350 8.760 -0.410 RESID 174 (P): HA 4.194 4.194 4.385 -0.191 RESID 174 (P): C 178.280 178.280 177.536 0.744 RESID 174 (P): CA 63.005 63.005 63.909 -0.904 RESID 174 (P): CB 32.946 32.946 31.787 1.159 RESID 175 (G): N 109.449 109.449 113.363 -3.914 RESID 175 (G): C 173.983 173.983 173.821 0.162 RESID 175 (G): CA 46.309 46.309 45.033 1.276 RESID 175 (G): H 7.323 7.323 8.642 -1.319 RESID 176 (Q): N 116.806 116.806 117.916 -1.110 RESID 176 (Q): HA 4.564 4.564 4.618 -0.054 RESID 176 (Q): C 174.210 174.210 174.549 -0.339 RESID 176 (Q): CA 54.321 54.321 53.903 0.418 RESID 176 (Q): CB 30.805 30.805 32.523 -1.718 RESID 176 (Q): H 7.122 7.122 7.612 -0.490 RESID 177 (K): N 123.628 123.628 123.531 0.097 RESID 177 (K): HA 4.989 4.989 4.703 0.286 RESID 177 (K): C 175.461 175.461 175.074 0.387 RESID 177 (K): CA 55.580 55.580 56.038 -0.458 RESID 177 (K): CB 33.369 33.369 33.869 -0.500 RESID 177 (K): H 8.679 8.679 8.599 0.080 RESID 178 (Y): N 126.820 126.820 124.657 2.163 RESID 178 (Y): HA 5.084 5.084 4.875 0.209 RESID 178 (Y): C 174.883 174.883 174.474 0.409 RESID 178 (Y): CA 57.082 57.082 56.719 0.363 RESID 178 (Y): CB 41.952 41.952 41.813 0.139 RESID 178 (Y): H 9.407 9.407 8.902 0.505 RESID 179 (L): N 119.285 119.285 123.205 -3.920 RESID 179 (L): HA 4.993 4.993 5.151 -0.158 RESID 179 (L): C 176.372 176.372 176.393 -0.021 RESID 179 (L): CA 54.686 54.686 53.453 1.233 RESID 179 (L): CB 45.287 45.287 43.236 2.051 RESID 179 (L): H 8.457 8.457 8.494 -0.037 RESID 180 (V): N 119.136 119.136 116.676 2.460 RESID 180 (V): HA 5.167 5.167 4.973 0.194 RESID 180 (V): C 175.007 175.007 174.391 0.616 RESID 180 (V): CA 60.829 60.829 60.076 0.753 RESID 180 (V): CB 35.132 35.132 34.913 0.219 RESID 180 (V): H 8.442 8.442 9.053 -0.611 RESID 181 (Q): N 121.769 121.769 123.395 -1.626 RESID 181 (Q): HA 4.365 4.365 4.809 -0.444 RESID 181 (Q): C 172.935 172.935 173.704 -0.769 RESID 181 (Q): CA 55.052 55.052 54.801 0.251 RESID 181 (Q): CB 36.079 36.079 33.324 2.756 RESID 181 (Q): H 8.986 8.986 8.611 0.375 RESID 182 (V): N 116.946 116.946 123.111 -6.165 RESID 182 (V): HA 5.444 5.444 5.052 0.392 RESID 182 (V): C 172.842 172.842 174.275 -1.433 RESID 182 (V): CA 59.501 59.501 59.538 -0.037 RESID 182 (V): CB 35.973 35.973 34.364 1.609 RESID 182 (V): H 8.425 8.425 8.572 -0.147 RESID 183 (R): N 122.701 122.701 125.446 -2.745 RESID 183 (R): HA 4.586 4.586 4.564 0.022 RESID 183 (R): C 173.613 173.613 173.826 -0.213 RESID 183 (R): CA 54.760 54.760 53.847 0.913 RESID 183 (R): CB 33.484 33.484 33.165 0.319 RESID 183 (R): H 8.853 8.853 9.010 -0.157 RESID 184 (C): N 113.995 113.995 115.834 -1.839 RESID 184 (C): HA 6.281 6.281 4.798 1.483 RESID 184 (C): C 172.060 172.060 172.838 -0.778 RESID 184 (C): CA 54.763 54.763 56.476 -1.713 RESID 184 (C): CB 34.453 34.453 31.458 2.995 RESID 184 (C): H 8.869 8.869 8.431 0.438 RESID 185 (K): N 119.231 119.231 119.071 0.160 RESID 185 (K): HA 4.650 4.650 4.631 0.019 RESID 185 (K): C 172.274 172.274 173.596 -1.322 RESID 185 (K): CA 53.192 53.192 54.041 -0.849 RESID 185 (K): CB 33.530 33.530 32.317 1.213 RESID 185 (K): H 8.680 8.680 8.329 0.351 RESID 186 (P): HA 4.874 4.874 4.371 0.503 RESID 186 (P): C 177.163 177.163 177.421 -0.258 RESID 186 (P): CA 60.867 60.867 62.251 -1.384 RESID 186 (P): CB 31.041 31.041 32.245 -1.204 RESID 187 (D): N 121.615 121.615 117.118 4.497 RESID 187 (D): HA 4.571 4.571 4.370 0.201 RESID 187 (D): C 176.587 176.587 175.834 0.753 RESID 187 (D): CA 56.898 56.898 55.596 1.302 RESID 187 (D): CB 40.161 40.161 39.745 0.416 RESID 187 (D): H 8.377 8.377 8.689 -0.312 RESID 188 (H): N 115.767 115.767 115.630 0.137 RESID 188 (H): HA 4.487 4.487 4.795 -0.308 RESID 188 (H): C 174.877 174.877 174.021 0.856 RESID 188 (H): CA 56.060 56.060 55.553 0.507 RESID 188 (H): CB 29.064 29.064 30.892 -1.829 RESID 188 (H): H 8.020 8.020 7.656 0.364 RESID 189 (G): N 108.492 108.492 105.153 3.339 RESID 189 (G): C 171.977 171.977 171.598 0.379 RESID 189 (G): CA 44.356 44.356 45.245 -0.889 RESID 189 (G): H 7.648 7.648 7.676 -0.028 RESID 190 (Y): N 120.823 120.823 115.595 5.228 RESID 190 (Y): HA 4.589 4.589 4.829 -0.240 RESID 190 (Y): C 174.685 174.685 174.645 0.040 RESID 190 (Y): CA 55.924 55.924 55.874 0.050 RESID 190 (Y): CB 40.462 40.462 39.443 1.019 RESID 190 (Y): H 8.265 8.265 7.728 0.537 RESID 191 (W): N 117.501 117.501 121.633 -4.132 RESID 191 (W): HA 4.399 4.399 4.389 0.010 RESID 191 (W): C 178.522 178.522 175.887 2.635 RESID 191 (W): CA 57.620 57.620 59.607 -1.987 RESID 191 (W): CB 30.530 30.530 29.574 0.956 RESID 191 (W): H 7.637 7.637 8.736 -1.099 RESID 192 (S): N 117.327 117.327 117.219 0.108 RESID 192 (S): HA 4.314 4.314 4.419 -0.105 RESID 192 (S): C 173.924 173.924 173.807 0.117 RESID 192 (S): CA 57.840 57.840 57.491 0.349 RESID 192 (S): CB 67.312 67.312 64.517 2.795 RESID 192 (S): H 9.755 9.755 8.157 1.598 RESID 193 (A): N 120.747 120.747 123.970 -3.223 RESID 193 (A): HA 4.134 4.134 3.765 0.369 RESID 193 (A): C 178.311 178.311 175.611 2.700 RESID 193 (A): CA 52.387 52.387 52.412 -0.025 RESID 193 (A): CB 18.821 18.821 18.533 0.288 RESID 193 (A): H 8.824 8.824 7.753 1.071 RESID 194 (W): N 120.634 120.634 120.719 -0.085 RESID 194 (W): HA 4.314 4.314 4.746 -0.432 RESID 194 (W): C 177.944 177.944 175.665 2.279 RESID 194 (W): CA 57.825 57.825 56.575 1.250 RESID 194 (W): CB 29.702 29.702 30.301 -0.599 RESID 194 (W): H 8.118 8.118 8.166 -0.048 RESID 195 (S): N 118.649 118.649 118.736 -0.087 RESID 195 (S): HA 4.372 4.372 4.646 -0.274 RESID 195 (S): C 170.132 170.132 173.622 -3.490 RESID 195 (S): CA 57.851 57.851 58.666 -0.815 RESID 195 (S): CB 62.213 62.213 62.011 0.202 RESID 195 (S): H 9.327 9.327 8.502 0.825 RESID 196 (P): HA 4.585 4.585 4.541 0.044 RESID 196 (P): C 178.242 178.242 175.173 3.069 RESID 196 (P): CA 63.403 63.403 62.151 1.252 RESID 196 (P): CB 31.405 31.405 30.572 0.833 RESID 197 (A): N 127.219 127.219 128.582 -1.363 RESID 197 (A): HA 4.680 4.680 4.401 0.279 RESID 197 (A): C 178.043 178.043 176.772 1.271 RESID 197 (A): CA 52.309 52.309 51.320 0.989 RESID 197 (A): CB 18.973 18.973 18.818 0.155 RESID 197 (A): H 9.001 9.001 7.972 1.029 RESID 198 (T): N 118.178 118.178 121.289 -3.111 RESID 198 (T): HA 4.598 4.598 4.565 0.033 RESID 198 (T): C 172.242 172.242 173.750 -1.508 RESID 198 (T): CA 61.440 61.440 61.916 -0.476 RESID 198 (T): CB 70.945 70.945 69.996 0.949 RESID 198 (T): H 8.617 8.617 8.422 0.195 RESID 199 (F): N 123.141 123.141 125.989 -2.848 RESID 199 (F): HA 5.867 5.867 4.875 0.992 RESID 199 (F): C 175.273 175.273 175.741 -0.468 RESID 199 (F): CA 55.877 55.877 57.945 -2.068 RESID 199 (F): CB 42.052 42.052 40.242 1.810 RESID 199 (F): H 8.419 8.419 8.976 -0.557 RESID 200 (I): N 118.251 118.251 125.025 -6.774 RESID 200 (I): HA 4.674 4.674 4.605 0.069 RESID 200 (I): C 171.732 171.732 174.149 -2.417 RESID 200 (I): CA 58.046 58.046 59.366 -1.320 RESID 200 (I): CB 41.631 41.631 42.410 -0.779 RESID 200 (I): H 8.940 8.940 9.027 -0.087 RESID 201 (Q): N 127.961 127.961 127.777 0.184 RESID 201 (Q): HA 4.592 4.592 4.602 -0.010 RESID 201 (Q): C 174.363 174.363 175.450 -1.087 RESID 201 (Q): CA 54.484 54.484 54.348 0.136 RESID 201 (Q): CB 29.320 29.320 29.310 0.010 RESID 201 (Q): H 8.641 8.641 8.563 0.078 RESID 202 (I): N 129.177 129.177 126.952 2.225 RESID 202 (I): HA 4.406 4.406 4.343 0.063 RESID 202 (I): C 175.609 175.609 174.961 0.648 RESID 202 (I): CA 56.023 56.023 57.096 -1.073 RESID 202 (I): CB 35.689 35.689 37.210 -1.521 RESID 202 (I): H 8.676 8.676 8.435 0.241 RESID 203 (P): HA 4.578 4.578 4.639 -0.061 RESID 203 (P): CB 33.030 33.030 32.630 0.400 RESID 204 (S): N 115.204 115.204 115.281 -0.077 RESID 204 (S): HA 4.108 4.108 4.191 -0.083 RESID 204 (S): C 173.757 173.757 174.526 -0.769 RESID 204 (S): CA 60.355 60.355 60.587 -0.232 RESID 204 (S): CB 63.094 63.094 63.340 -0.246 RESID 204 (S): H 7.914 7.914 8.655 -0.741 RESID 205 (D): N 118.737 118.737 118.251 0.486 RESID 205 (D): HA 4.659 4.659 4.564 0.095 RESID 205 (D): C 175.704 175.704 175.854 -0.150 RESID 205 (D): CA 53.229 53.229 53.474 -0.245 RESID 205 (D): CB 40.152 40.152 39.590 0.562 RESID 205 (D): H 8.244 8.244 8.169 0.075 RESID 206 (F): N 120.285 120.285 120.606 -0.321 RESID 206 (F): HA 4.411 4.411 4.431 -0.020 RESID 206 (F): C 174.781 174.781 175.300 -0.519 RESID 206 (F): CA 58.706 58.706 59.535 -0.829 RESID 206 (F): CB 40.075 40.075 39.987 0.088 RESID 206 (F): H 7.595 7.595 7.430 0.165 RESID 207 (T): N 115.253 115.253 116.206 -0.953 RESID 207 (T): HA 4.294 4.294 4.121 0.173 RESID 207 (T): C 173.714 173.714 175.260 -1.546 RESID 207 (T): CA 61.742 61.742 64.118 -2.376 RESID 207 (T): CB 70.070 70.070 69.459 0.611 RESID 207 (T): H 7.812 7.812 7.551 0.261 RESID 208 (M): N 122.575 122.575 126.863 -4.288 RESID 208 (M): HA 4.555 4.555 4.180 0.375 RESID 208 (M): C 175.656 175.656 176.294 -0.638 RESID 208 (M): CA 55.451 55.451 57.027 -1.576 RESID 208 (M): CB 33.175 33.175 33.022 0.153 RESID 208 (M): H 8.391 8.391 8.444 -0.053 RESID 209 (N): N 120.351 120.351 118.560 1.791 RESID 209 (N): HA 4.785 4.785 4.643 0.142 RESID 209 (N): C 173.846 173.846 174.108 -0.262 RESID 209 (N): CA 53.341 53.341 53.623 -0.282 RESID 209 (N): CB 39.600 39.600 37.790 1.810 RESID 209 (N): H 8.442 8.442 8.192 0.250 N HA C CA CB H RESID 100 (I): -2.688 -0.032 0.458 -0.629 0.783 -0.290 RESID 101 (V): -4.329 -0.183 0.436 1.474 -2.439 -0.297 RESID 102 (Q): -2.022 0.194 -0.486 0.350 3.062 -0.110 RESID 103 (P): ----- 0.150 -0.299 -1.453 -0.457 ----- RESID 104 (D): 5.123 0.105 -2.956 1.953 -0.068 -0.197 RESID 106 (P): ----- -0.252 -2.470 0.263 0.080 ----- RESID 107 (L): -2.046 -0.251 -0.159 1.277 2.043 -1.059 RESID 108 (E): -4.027 -0.120 -0.623 -0.513 -0.451 -0.262 RESID 109 (L): -0.849 0.410 -0.027 1.370 -0.236 0.044 RESID 110 (A): 0.965 -0.010 0.187 0.408 0.764 0.615 RESID 111 (V): -7.998 0.850 -0.665 -2.189 2.404 -0.169 RESID 112 (E): -7.415 -0.063 0.373 0.641 1.454 0.327 RESID 113 (V): -2.138 0.347 0.246 0.041 -1.062 0.306 RESID 114 (K): -1.173 0.098 -0.462 -1.041 0.734 0.090 RESID 115 (Q): -3.933 0.091 -1.244 -0.762 0.243 -0.048 RESID 116 (P): ----- 0.036 0.446 -0.206 -0.273 ----- RESID 117 (E): 0.274 -0.054 0.177 0.147 -0.140 0.261 RESID 118 (D): -3.080 -0.095 -0.985 0.204 -0.662 0.523 RESID 119 (R): -6.290 0.209 -0.986 -1.288 1.088 -0.427 RESID 120 (K): -3.034 0.094 -1.631 0.480 -0.006 -0.240 RESID 121 (P): ----- 0.330 -0.626 -0.219 1.267 ----- RESID 122 (Y): -5.025 -0.023 -0.292 -0.618 0.099 -0.392 RESID 123 (L): -0.963 0.259 -0.984 -0.592 0.120 0.425 RESID 124 (W): -1.415 0.090 -0.588 0.527 0.619 0.297 RESID 125 (I): -0.837 0.309 -0.931 -0.244 2.324 -0.386 RESID 126 (K): -2.508 0.015 -0.620 1.179 -0.115 0.277 RESID 127 (W): -5.081 -0.354 -1.408 3.034 -1.921 0.066 RESID 128 (S): -2.233 0.132 -1.101 0.897 -0.119 0.058 RESID 129 (P): ----- 0.126 ----- ----- ----- ----- RESID 130 (P): ----- 0.085 -0.369 -0.509 -0.303 ----- RESID 131 (T): -0.167 0.062 -0.239 -1.692 0.297 -0.085 RESID 132 (L): 5.869 -0.111 1.110 -0.214 -0.234 0.704 RESID 133 (I): 0.820 -0.148 0.033 0.943 -1.409 -0.395 RESID 134 (D): 4.047 0.142 0.841 -0.758 0.267 -0.186 RESID 135 (L): 1.190 -0.229 1.292 1.223 -0.407 0.310 RESID 136 (K): -3.874 -0.477 2.095 2.567 -2.732 -0.069 RESID 137 (T): -4.739 -0.043 0.094 -1.433 1.123 -0.627 RESID 138 (G): -5.275 ----- -0.750 0.117 ----- -0.554 RESID 139 (W): -3.510 -0.319 0.112 -0.930 -2.741 -0.272 RESID 140 (F): 1.150 -0.073 1.242 -1.032 -0.257 -0.038 RESID 141 (T): -4.301 0.004 0.570 2.669 0.168 0.472 RESID 142 (L): -1.339 0.489 -0.426 -0.159 2.297 -0.451 RESID 143 (L): -7.063 0.372 1.016 -1.153 2.844 0.369 RESID 144 (Y): -6.341 1.031 0.323 0.755 2.512 0.225 RESID 145 (E): -0.783 0.007 -1.033 0.362 2.188 -0.710 RESID 146 (I): -7.136 0.178 0.655 -1.553 2.113 -0.385 RESID 147 (R): -7.571 0.965 -1.369 -0.951 3.526 0.171 RESID 148 (L): -2.781 0.394 0.860 0.933 0.389 -0.003 RESID 149 (K): 2.138 0.196 -0.800 0.024 0.128 0.083 RESID 150 (P): ----- -0.132 0.400 0.076 -0.674 ----- RESID 151 (E): 4.992 -0.251 -0.021 1.407 1.184 0.457 RESID 152 (K): -2.858 -0.163 1.067 0.768 -0.036 0.325 RESID 153 (A): -0.686 -0.275 0.081 0.800 0.382 -0.239 RESID 154 (A): ----- 0.171 -0.576 -0.520 0.934 ----- RESID 155 (E): -1.074 0.083 -0.405 -0.124 0.936 -0.214 RESID 156 (W): 0.319 -0.335 0.847 0.375 0.007 -0.020 RESID 157 (E): -1.751 0.085 -0.642 0.512 0.229 0.191 RESID 158 (I): -3.435 0.659 0.180 -0.658 0.984 -0.280 RESID 159 (H): -0.324 -0.215 0.044 0.564 1.386 -0.011 RESID 160 (F): 3.026 0.256 -0.738 0.906 -2.147 0.373 RESID 161 (A): 3.410 0.273 -1.015 -2.091 0.104 -0.321 RESID 162 (G): -0.694 ----- -0.502 1.287 ----- -2.402 RESID 163 (Q): 2.008 0.652 2.971 -0.313 0.916 0.954 RESID 164 (Q): 0.884 -0.319 -1.669 1.807 -0.253 -0.263 RESID 165 (T): -5.272 -0.325 -0.760 -2.421 -1.555 -0.567 RESID 166 (E): -4.831 0.027 0.523 -0.320 1.223 -0.813 RESID 167 (F): -3.989 -0.431 -1.195 2.043 2.295 0.253 RESID 168 (K): -2.542 0.155 -0.700 0.288 0.539 -0.543 RESID 169 (I): -1.218 0.039 0.344 0.161 -0.347 -0.010 RESID 170 (L): 0.251 0.040 -0.436 0.550 0.396 0.059 RESID 171 (S): -3.447 0.277 -0.460 -1.785 1.298 -0.701 RESID 172 (L): 1.626 -0.087 -0.425 -0.347 0.475 0.253 RESID 173 (H): -1.385 -0.037 0.374 0.200 -1.046 -0.410 RESID 174 (P): ----- -0.191 0.744 -0.904 1.159 ----- RESID 175 (G): -3.914 ----- 0.162 1.276 ----- -1.319 RESID 176 (Q): -1.110 -0.054 -0.339 0.418 -1.718 -0.490 RESID 177 (K): 0.097 0.286 0.387 -0.458 -0.500 0.080 RESID 178 (Y): 2.163 0.209 0.409 0.363 0.139 0.505 RESID 179 (L): -3.920 -0.158 -0.021 1.233 2.051 -0.037 RESID 180 (V): 2.460 0.194 0.616 0.753 0.219 -0.611 RESID 181 (Q): -1.626 -0.444 -0.769 0.251 2.756 0.375 RESID 182 (V): -6.165 0.392 -1.433 -0.037 1.609 -0.147 RESID 183 (R): -2.745 0.022 -0.213 0.913 0.319 -0.157 RESID 184 (C): -1.839 1.483 -0.778 -1.713 2.995 0.438 RESID 185 (K): 0.160 0.019 -1.322 -0.849 1.213 0.351 RESID 186 (P): ----- 0.503 -0.258 -1.384 -1.204 ----- RESID 187 (D): 4.497 0.201 0.753 1.302 0.416 -0.312 RESID 188 (H): 0.137 -0.308 0.856 0.507 -1.829 0.364 RESID 189 (G): 3.339 ----- 0.379 -0.889 ----- -0.028 RESID 190 (Y): 5.228 -0.240 0.040 0.050 1.019 0.537 RESID 191 (W): -4.132 0.010 2.635 -1.987 0.956 -1.099 RESID 192 (S): 0.108 -0.105 0.117 0.349 2.795 1.598 RESID 193 (A): -3.223 0.369 2.700 -0.025 0.288 1.071 RESID 194 (W): -0.085 -0.432 2.279 1.250 -0.599 -0.048 RESID 195 (S): -0.087 -0.274 -3.490 -0.815 0.202 0.825 RESID 196 (P): ----- 0.044 3.069 1.252 0.833 ----- RESID 197 (A): -1.363 0.279 1.271 0.989 0.155 1.029 RESID 198 (T): -3.111 0.033 -1.508 -0.476 0.949 0.195 RESID 199 (F): -2.848 0.992 -0.468 -2.068 1.810 -0.557 RESID 200 (I): -6.774 0.069 -2.417 -1.320 -0.779 -0.087 RESID 201 (Q): 0.184 -0.010 -1.087 0.136 0.010 0.078 RESID 202 (I): 2.225 0.063 0.648 -1.073 -1.521 0.241 RESID 203 (P): ----- -0.061 ----- ----- 0.400 ----- RESID 204 (S): -0.077 -0.083 -0.769 -0.232 -0.246 -0.741 RESID 205 (D): 0.486 0.095 -0.150 -0.245 0.562 0.075 RESID 206 (F): -0.321 -0.020 -0.519 -0.829 0.088 0.165 RESID 207 (T): -0.953 0.173 -1.546 -2.376 0.611 0.261 RESID 208 (M): -4.288 0.375 -0.638 -1.576 0.153 -0.053 RESID 209 (N): 1.791 0.142 -0.262 -0.282 1.810 0.250 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 97 Average Difference: 1.496 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 114 Average Difference: -0.073 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 108 Average Difference: 0.141 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 108 Average Difference: 0.010 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 105 Average Difference: -0.402 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 97 Average Difference: 0.033 +/- 0.531 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.910 -0.286 RESID 99 (Y): C 174.994 174.994 174.579 0.415 RESID 99 (Y): CA 57.524 57.524 56.815 0.709 RESID 99 (Y): CB 38.543 38.543 40.011 -1.468 RESID 100 (I): N 124.242 124.242 126.573 -2.331 RESID 100 (I): HA 4.058 4.058 4.179 -0.121 RESID 100 (I): C 174.994 174.994 174.606 0.388 RESID 100 (I): CA 60.621 60.621 61.821 -1.200 RESID 100 (I): CB 38.685 38.685 37.534 1.151 RESID 100 (I): H 8.034 8.034 8.085 -0.051 RESID 101 (V): N 123.770 123.770 125.997 -2.227 RESID 101 (V): HA 4.024 4.024 4.378 -0.353 RESID 101 (V): C 174.457 174.457 173.997 0.460 RESID 101 (V): CA 62.142 62.142 59.635 2.507 RESID 101 (V): CB 32.961 32.961 35.816 -2.854 RESID 101 (V): H 7.858 7.858 8.295 -0.437 RESID 102 (Q): N 124.937 124.937 126.275 -1.338 RESID 102 (Q): HA 4.859 4.859 4.766 0.093 RESID 102 (Q): C 173.189 173.189 174.308 -1.119 RESID 102 (Q): CA 52.458 52.458 53.982 -1.524 RESID 102 (Q): CB 30.185 30.185 27.903 2.282 RESID 102 (Q): H 8.269 8.269 8.396 -0.127 RESID 103 (P): HA 4.533 4.533 4.480 0.053 RESID 103 (P): C 175.646 175.646 175.991 -0.345 RESID 103 (P): CA 62.290 62.290 64.147 -1.857 RESID 103 (P): CB 31.983 31.983 32.214 -0.231 RESID 104 (D): N 120.340 120.340 118.769 1.571 RESID 104 (D): HA 4.851 4.851 4.956 -0.105 RESID 104 (D): C 171.565 171.565 174.302 -2.737 RESID 104 (D): CA 53.742 53.742 50.889 2.853 RESID 104 (D): CB 40.258 40.258 42.431 -2.173 RESID 104 (D): H 7.897 7.897 8.002 -0.105 RESID 106 (P): HA 4.332 4.332 4.710 -0.378 RESID 106 (P): C 174.091 174.091 176.433 -2.342 RESID 106 (P): CA 62.569 62.569 62.902 -0.333 RESID 106 (P): CB 32.391 32.391 32.248 0.143 RESID 107 (L): N 118.910 118.910 118.924 -0.014 RESID 107 (L): HA 4.642 4.642 4.921 -0.279 RESID 107 (L): C 175.964 175.964 175.855 0.109 RESID 107 (L): CA 53.919 53.919 53.586 0.333 RESID 107 (L): CB 46.315 46.315 44.767 1.548 RESID 107 (L): H 7.793 7.793 8.505 -0.712 RESID 108 (E): N 113.307 113.307 116.942 -3.635 RESID 108 (E): HA 3.805 3.805 3.993 -0.188 RESID 108 (E): C 175.118 175.118 175.154 -0.036 RESID 108 (E): CA 56.418 56.418 57.397 -0.979 RESID 108 (E): CB 27.789 27.789 27.604 0.185 RESID 108 (E): H 8.539 8.539 8.656 -0.117 RESID 109 (L): N 120.420 120.420 120.990 -0.570 RESID 109 (L): HA 4.903 4.903 4.276 0.627 RESID 109 (L): C 176.238 176.238 175.566 0.672 RESID 109 (L): CA 56.228 56.228 54.816 1.412 RESID 109 (L): CB 42.021 42.021 41.950 0.071 RESID 109 (L): H 8.053 8.053 8.069 -0.016 RESID 110 (A): N 132.286 132.286 130.878 1.408 RESID 110 (A): HA 4.833 4.833 4.851 -0.018 RESID 110 (A): C 175.560 175.560 175.266 0.294 RESID 110 (A): CA 51.152 51.152 50.748 0.404 RESID 110 (A): CB 21.788 21.788 20.770 1.018 RESID 110 (A): H 9.653 9.653 8.868 0.785 RESID 111 (V): N 116.305 116.305 124.186 -7.881 RESID 111 (V): HA 5.293 5.293 4.798 0.495 RESID 111 (V): C 174.459 174.459 175.418 -0.959 RESID 111 (V): CA 59.146 59.146 61.306 -2.160 RESID 111 (V): CB 35.256 35.256 33.932 1.324 RESID 111 (V): H 8.477 8.477 8.535 -0.058 RESID 112 (E): N 122.235 122.235 129.192 -6.957 RESID 112 (E): HA 4.659 4.659 4.778 -0.119 RESID 112 (E): C 174.581 174.581 174.276 0.305 RESID 112 (E): CA 55.224 55.224 54.399 0.825 RESID 112 (E): CB 34.744 34.744 34.186 0.558 RESID 112 (E): H 8.947 8.947 8.900 0.047 RESID 113 (V): N 124.568 124.568 124.208 0.360 RESID 113 (V): HA 4.441 4.441 4.302 0.139 RESID 113 (V): C 175.480 175.480 175.120 0.360 RESID 113 (V): CA 62.281 62.281 61.406 0.875 RESID 113 (V): CB 31.565 31.565 33.285 -1.720 RESID 113 (V): H 9.044 9.044 8.621 0.423 RESID 114 (K): N 128.676 128.676 129.732 -1.056 RESID 114 (K): HA 4.403 4.403 4.511 -0.108 RESID 114 (K): C 174.547 174.547 174.690 -0.143 RESID 114 (K): CA 53.518 53.518 54.177 -0.659 RESID 114 (K): CB 32.995 32.995 33.179 -0.184 RESID 114 (K): H 8.788 8.788 8.965 -0.177 RESID 115 (Q): N 119.854 119.854 123.609 -3.755 RESID 115 (Q): HA 4.691 4.691 4.558 0.133 RESID 115 (Q): C 172.587 172.587 173.927 -1.340 RESID 115 (Q): CA 52.787 52.787 53.601 -0.814 RESID 115 (Q): CB 30.109 30.109 29.383 0.726 RESID 115 (Q): H 8.537 8.537 8.713 -0.176 RESID 116 (P): HA 4.526 4.526 4.446 0.080 RESID 116 (P): C 176.958 176.958 176.401 0.557 RESID 116 (P): CA 62.106 62.106 62.228 -0.122 RESID 116 (P): CB 32.375 32.375 32.675 -0.299 RESID 117 (E): N 119.774 119.774 119.498 0.276 RESID 117 (E): HA 4.079 4.079 4.198 -0.119 RESID 117 (E): C 176.961 176.961 177.137 -0.176 RESID 117 (E): CA 58.256 58.256 57.940 0.316 RESID 117 (E): CB 29.653 29.653 29.981 -0.328 RESID 117 (E): H 8.806 8.806 8.566 0.240 RESID 118 (D): N 116.513 116.513 119.098 -2.585 RESID 118 (D): HA 4.482 4.482 4.570 -0.088 RESID 118 (D): C 175.271 175.271 176.589 -1.318 RESID 118 (D): CA 54.231 54.231 54.889 -0.658 RESID 118 (D): CB 40.460 40.460 41.214 -0.754 RESID 118 (D): H 8.449 8.449 8.369 0.080 RESID 119 (R): N 115.342 115.342 119.897 -4.555 RESID 119 (R): HA 4.491 4.491 4.493 -0.002 RESID 119 (R): C 174.745 174.745 175.349 -0.604 RESID 119 (R): CA 54.806 54.806 55.106 -0.300 RESID 119 (R): CB 32.004 32.004 32.230 -0.226 RESID 119 (R): H 7.448 7.448 7.771 -0.323 RESID 120 (K): N 119.981 119.981 120.735 -0.754 RESID 120 (K): HA 4.489 4.489 4.598 -0.109 RESID 120 (K): C 173.641 173.641 175.127 -1.486 RESID 120 (K): CA 54.621 54.621 54.586 0.035 RESID 120 (K): CB 31.611 31.611 32.274 -0.663 RESID 120 (K): H 7.982 7.982 8.278 -0.296 RESID 121 (P): HA 4.813 4.813 4.477 0.336 RESID 121 (P): C 174.901 174.901 175.308 -0.407 RESID 121 (P): CA 62.720 62.720 62.863 -0.143 RESID 121 (P): CB 33.066 33.066 31.625 1.441 RESID 122 (Y): N 111.573 111.573 118.271 -6.698 RESID 122 (Y): HA 5.134 5.134 5.346 -0.212 RESID 122 (Y): C 172.672 172.672 173.233 -0.561 RESID 122 (Y): CA 55.650 55.650 55.783 -0.133 RESID 122 (Y): CB 40.394 40.394 41.068 -0.674 RESID 122 (Y): H 8.287 8.287 8.718 -0.431 RESID 123 (L): N 120.288 120.288 121.583 -1.295 RESID 123 (L): HA 4.907 4.907 4.820 0.087 RESID 123 (L): C 174.277 174.277 175.092 -0.815 RESID 123 (L): CA 53.789 53.789 54.318 -0.529 RESID 123 (L): CB 44.717 44.717 45.077 -0.360 RESID 123 (L): H 9.073 9.073 8.696 0.377 RESID 124 (W): N 130.187 130.187 131.045 -0.858 RESID 124 (W): HA 5.555 5.555 5.449 0.106 RESID 124 (W): C 173.810 173.810 174.333 -0.523 RESID 124 (W): CA 55.161 55.161 54.342 0.819 RESID 124 (W): CB 31.383 31.383 30.722 0.661 RESID 124 (W): H 9.628 9.628 9.487 0.141 RESID 125 (I): N 128.941 128.941 129.841 -0.900 RESID 125 (I): HA 4.814 4.814 4.570 0.244 RESID 125 (I): C 173.004 173.004 173.944 -0.940 RESID 125 (I): CA 60.152 60.152 60.313 -0.161 RESID 125 (I): CB 41.018 41.018 39.232 1.786 RESID 125 (I): H 8.867 8.867 9.401 -0.534 RESID 126 (K): N 124.705 124.705 127.360 -2.655 RESID 126 (K): HA 4.553 4.553 4.482 0.071 RESID 126 (K): C 173.764 173.764 174.374 -0.610 RESID 126 (K): CA 55.137 55.137 54.181 0.956 RESID 126 (K): CB 35.952 35.952 35.914 0.038 RESID 126 (K): H 8.789 8.789 8.595 0.194 RESID 127 (W): N 118.127 118.127 124.108 -5.981 RESID 127 (W): HA 5.010 5.010 5.463 -0.453 RESID 127 (W): C 173.354 173.354 174.539 -1.185 RESID 127 (W): CA 57.079 57.079 54.475 2.604 RESID 127 (W): CB 29.480 29.480 31.103 -1.623 RESID 127 (W): H 7.408 7.408 6.976 0.432 RESID 128 (S): N 113.791 113.791 116.498 -2.707 RESID 128 (S): HA 5.137 5.137 4.922 0.215 RESID 128 (S): C 171.258 171.258 172.645 -1.387 RESID 128 (S): CA 55.299 55.299 55.393 -0.094 RESID 128 (S): CB 63.849 63.849 63.282 0.566 RESID 128 (S): H 8.972 8.972 8.653 0.319 RESID 129 (P): HA 4.953 4.953 4.681 0.272 RESID 130 (P): HA 4.515 4.515 4.402 0.113 RESID 130 (P): C 176.322 176.322 177.098 -0.776 RESID 130 (P): CA 62.668 62.668 63.578 -0.910 RESID 130 (P): CB 32.077 32.077 32.235 -0.158 RESID 131 (T): N 113.844 113.844 117.084 -3.240 RESID 131 (T): HA 4.147 4.147 4.341 -0.194 RESID 131 (T): C 174.576 174.576 175.303 -0.727 RESID 131 (T): CA 62.833 62.833 63.711 -0.878 RESID 131 (T): CB 69.346 69.346 69.442 -0.095 RESID 131 (T): H 8.128 8.128 9.508 -1.380 RESID 132 (L): N 125.831 125.831 120.195 5.636 RESID 132 (L): HA 4.432 4.432 4.363 0.069 RESID 132 (L): C 176.794 176.794 178.390 -1.596 RESID 132 (L): CA 54.799 54.799 54.781 0.018 RESID 132 (L): CB 42.344 42.344 42.694 -0.349 RESID 132 (L): H 8.336 8.336 7.592 0.744 RESID 133 (I): N 121.733 121.733 116.672 5.061 RESID 133 (I): HA 4.070 4.070 3.547 0.523 RESID 133 (I): C 175.690 175.690 175.661 0.029 RESID 133 (I): CA 61.695 61.695 63.010 -1.315 RESID 133 (I): CB 38.553 38.553 37.422 1.131 RESID 133 (I): H 8.054 8.054 8.547 -0.493 RESID 134 (D): N 121.852 121.852 120.544 1.308 RESID 134 (D): HA 4.573 4.573 4.352 0.221 RESID 134 (D): C 176.011 176.011 175.800 0.211 RESID 134 (D): CA 54.346 54.346 54.787 -0.441 RESID 134 (D): CB 41.096 41.096 40.541 0.555 RESID 134 (D): H 8.254 8.254 8.366 -0.112 RESID 135 (L): N 122.044 122.044 117.455 4.589 RESID 135 (L): HA 4.225 4.225 4.544 -0.319 RESID 135 (L): C 177.779 177.779 176.725 1.054 RESID 135 (L): CA 55.748 55.748 54.411 1.337 RESID 135 (L): CB 42.220 42.220 40.150 2.070 RESID 135 (L): H 8.052 8.052 8.346 -0.294 RESID 136 (K): N 119.589 119.589 122.880 -3.291 RESID 136 (K): HA 4.225 4.225 4.416 -0.191 RESID 136 (K): C 177.024 177.024 176.547 0.477 RESID 136 (K): CA 57.161 57.161 56.416 0.745 RESID 136 (K): CB 32.220 32.220 32.757 -0.537 RESID 136 (K): H 8.295 8.295 8.012 0.283 RESID 137 (T): N 112.003 112.003 113.417 -1.414 RESID 137 (T): HA 4.189 4.189 4.405 -0.216 RESID 137 (T): C 174.914 174.914 176.386 -1.472 RESID 137 (T): CA 62.152 62.152 61.719 0.433 RESID 137 (T): CB 69.513 69.513 70.259 -0.746 RESID 137 (T): H 7.787 7.787 7.595 0.192 RESID 138 (G): N 109.975 109.975 111.508 -1.533 RESID 138 (G): C 173.470 173.470 175.361 -1.891 RESID 138 (G): CA 45.370 45.370 45.487 -0.117 RESID 138 (G): H 8.017 8.017 9.108 -1.091 RESID 139 (W): N 119.581 119.581 121.719 -2.138 RESID 139 (W): HA 4.634 4.634 4.597 0.037 RESID 139 (W): C 175.349 175.349 176.069 -0.720 RESID 139 (W): CA 56.762 56.762 58.225 -1.463 RESID 139 (W): CB 29.199 29.199 30.012 -0.813 RESID 139 (W): H 7.787 7.787 7.906 -0.119 RESID 140 (F): N 119.509 119.509 120.768 -1.259 RESID 140 (F): HA 4.675 4.675 4.756 -0.081 RESID 140 (F): C 174.658 174.658 173.923 0.735 RESID 140 (F): CA 57.106 57.106 57.138 -0.032 RESID 140 (F): CB 40.150 40.150 39.011 1.139 RESID 140 (F): H 7.871 7.871 7.990 -0.119 RESID 141 (T): N 116.290 116.290 121.374 -5.084 RESID 141 (T): HA 4.323 4.323 4.374 -0.051 RESID 141 (T): C 173.009 173.009 173.118 -0.109 RESID 141 (T): CA 61.830 61.830 61.415 0.415 RESID 141 (T): CB 70.489 70.489 70.592 -0.103 RESID 141 (T): H 8.380 8.380 7.864 0.516 RESID 142 (L): N 124.270 124.270 126.234 -1.964 RESID 142 (L): HA 4.519 4.519 4.136 0.383 RESID 142 (L): C 174.651 174.651 175.193 -0.542 RESID 142 (L): CA 53.847 53.847 54.254 -0.407 RESID 142 (L): CB 44.418 44.418 42.813 1.605 RESID 142 (L): H 7.972 7.972 8.623 -0.651 RESID 143 (L): N 120.086 120.086 125.726 -5.640 RESID 143 (L): HA 4.666 4.666 4.656 0.010 RESID 143 (L): C 176.553 176.553 175.874 0.679 RESID 143 (L): CA 52.236 52.236 52.744 -0.508 RESID 143 (L): CB 44.725 44.725 42.601 2.124 RESID 143 (L): H 8.330 8.330 8.137 0.193 RESID 144 (Y): N 115.644 115.644 119.432 -3.788 RESID 144 (Y): HA 5.650 5.650 4.861 0.789 RESID 144 (Y): C 175.013 175.013 174.398 0.615 RESID 144 (Y): CA 57.301 57.301 55.947 1.354 RESID 144 (Y): CB 43.200 43.200 41.161 2.039 RESID 144 (Y): H 8.674 8.674 8.961 -0.287 RESID 145 (E): N 120.669 120.669 122.267 -1.598 RESID 145 (E): HA 4.835 4.835 4.725 0.110 RESID 145 (E): C 173.623 173.623 174.609 -0.986 RESID 145 (E): CA 54.810 54.810 54.405 0.405 RESID 145 (E): CB 35.923 35.923 33.727 2.196 RESID 145 (E): H 8.186 8.186 8.876 -0.690 RESID 146 (I): N 118.773 118.773 126.052 -7.279 RESID 146 (I): HA 5.069 5.069 5.181 -0.112 RESID 146 (I): C 174.840 174.840 174.443 0.397 RESID 146 (I): CA 58.375 58.375 59.856 -1.481 RESID 146 (I): CB 42.256 42.256 40.258 1.998 RESID 146 (I): H 8.707 8.707 9.202 -0.495 RESID 147 (R): N 120.594 120.594 126.536 -5.942 RESID 147 (R): HA 5.882 5.882 5.608 0.274 RESID 147 (R): C 172.997 172.997 174.818 -1.821 RESID 147 (R): CA 53.454 53.454 53.218 0.236 RESID 147 (R): CB 34.273 34.273 31.536 2.737 RESID 147 (R): H 8.922 8.922 8.577 0.345 RESID 148 (L): N 119.958 119.958 114.808 5.150 RESID 148 (L): HA 6.200 6.200 5.974 0.226 RESID 148 (L): C 175.544 175.544 175.324 0.220 RESID 148 (L): CA 54.601 54.601 54.338 0.263 RESID 148 (L): CB 46.908 46.908 46.763 0.145 RESID 148 (L): H 9.242 9.242 9.118 0.124 RESID 149 (K): N 116.000 116.000 115.333 0.667 RESID 149 (K): HA 4.945 4.945 4.751 0.194 RESID 149 (K): C 172.459 172.459 173.255 -0.796 RESID 149 (K): CA 54.828 54.828 54.368 0.460 RESID 149 (K): CB 32.809 32.809 34.415 -1.606 RESID 149 (K): H 8.399 8.399 8.301 0.098 RESID 150 (P): HA 4.103 4.103 3.919 0.184 RESID 150 (P): C 178.630 178.630 178.165 0.465 RESID 150 (P): CA 61.651 61.651 61.787 -0.136 RESID 150 (P): CB 31.521 31.521 32.083 -0.562 RESID 151 (E): N 125.100 125.100 120.163 4.937 RESID 151 (E): HA 3.580 3.580 3.814 -0.234 RESID 151 (E): C 176.912 176.912 177.490 -0.578 RESID 151 (E): CA 60.163 60.163 59.060 1.103 RESID 151 (E): CB 30.024 30.024 28.815 1.209 RESID 151 (E): H 8.865 8.865 8.185 0.680 RESID 152 (K): N 113.857 113.857 118.280 -4.423 RESID 152 (K): HA 4.150 4.150 4.254 -0.104 RESID 152 (K): C 176.530 176.530 175.185 1.345 RESID 152 (K): CA 56.088 56.088 55.363 0.725 RESID 152 (K): CB 31.681 31.681 31.711 -0.030 RESID 152 (K): H 8.356 8.356 8.048 0.308 RESID 153 (A): N 121.720 121.720 121.699 0.021 RESID 153 (A): HA 4.252 4.252 4.535 -0.283 RESID 153 (A): C 177.098 177.098 176.385 0.713 RESID 153 (A): CA 51.651 51.651 50.832 0.819 RESID 153 (A): CB 20.289 20.289 20.654 -0.365 RESID 153 (A): H 7.359 7.359 7.223 0.136 RESID 154 (A): HA 4.171 4.171 4.178 -0.007 RESID 154 (A): C 177.719 177.719 177.211 0.508 RESID 154 (A): CA 53.285 53.285 52.885 0.400 RESID 154 (A): CB 19.767 19.767 19.009 0.758 RESID 155 (E): N 115.658 115.658 117.106 -1.448 RESID 155 (E): HA 4.556 4.556 4.362 0.194 RESID 155 (E): C 174.857 174.857 175.074 -0.217 RESID 155 (E): CA 54.771 54.771 54.709 0.062 RESID 155 (E): CB 32.247 32.247 31.101 1.146 RESID 155 (E): H 7.527 7.527 7.697 -0.170 RESID 156 (W): N 121.007 121.007 120.698 0.309 RESID 156 (W): HA 4.334 4.334 4.587 -0.253 RESID 156 (W): C 176.227 176.227 176.178 0.049 RESID 156 (W): CA 56.986 56.986 56.439 0.547 RESID 156 (W): CB 31.064 31.064 30.800 0.264 RESID 156 (W): H 8.499 8.499 8.401 0.098 RESID 157 (E): N 123.107 123.107 124.391 -1.284 RESID 157 (E): HA 4.689 4.689 4.634 0.055 RESID 157 (E): C 174.904 174.904 175.580 -0.676 RESID 157 (E): CA 55.797 55.797 55.289 0.508 RESID 157 (E): CB 31.671 31.671 31.619 0.052 RESID 157 (E): H 8.930 8.930 8.936 -0.006 RESID 158 (I): N 124.822 124.822 128.272 -3.450 RESID 158 (I): HA 4.972 4.972 4.309 0.663 RESID 158 (I): C 175.938 175.938 175.626 0.312 RESID 158 (I): CA 60.029 60.029 60.586 -0.557 RESID 158 (I): CB 39.652 39.652 38.629 1.023 RESID 158 (I): H 8.371 8.371 8.699 -0.328 RESID 159 (H): N 125.647 125.647 126.536 -0.889 RESID 159 (H): HA 4.750 4.750 5.003 -0.253 RESID 159 (H): C 173.704 173.704 173.478 0.226 RESID 159 (H): CA 54.910 54.910 54.390 0.520 RESID 159 (H): CB 34.940 34.940 33.454 1.486 RESID 159 (H): H 9.326 9.326 9.387 -0.061 RESID 160 (F): N 124.930 124.930 124.606 0.324 RESID 160 (F): HA 4.897 4.897 4.624 0.273 RESID 160 (F): C 174.606 174.606 175.092 -0.486 RESID 160 (F): CA 58.097 58.097 57.789 0.308 RESID 160 (F): CB 39.192 39.192 40.477 -1.285 RESID 160 (F): H 9.207 9.207 9.035 0.172 RESID 161 (A): N 130.696 130.696 129.343 1.353 RESID 161 (A): HA 4.645 4.645 4.749 -0.104 RESID 161 (A): C 177.327 177.327 177.430 -0.103 RESID 161 (A): CA 51.333 51.333 52.581 -1.248 RESID 161 (A): CB 19.696 19.696 20.041 -0.345 RESID 161 (A): H 8.371 8.371 8.326 0.045 RESID 162 (G): N 105.725 105.725 107.220 -1.495 RESID 162 (G): C 173.920 173.920 173.818 0.102 RESID 162 (G): CA 47.245 47.245 45.533 1.712 RESID 162 (G): H 6.059 6.059 7.452 -1.393 RESID 163 (Q): N 122.418 122.418 122.151 0.267 RESID 163 (Q): HA 5.120 5.120 4.733 0.387 RESID 163 (Q): C 176.832 176.832 175.658 1.174 RESID 163 (Q): CA 55.887 55.887 55.555 0.332 RESID 163 (Q): CB 30.063 30.063 28.905 1.158 RESID 163 (Q): H 9.029 9.029 8.662 0.367 RESID 164 (Q): N 119.220 119.220 119.554 -0.334 RESID 164 (Q): HA 4.373 4.373 4.344 0.029 RESID 164 (Q): C 173.020 173.020 175.800 -2.780 RESID 164 (Q): CA 56.025 56.025 55.955 0.071 RESID 164 (Q): CB 30.868 30.868 29.378 1.490 RESID 164 (Q): H 7.746 7.746 7.802 -0.056 RESID 165 (T): N 104.368 104.368 110.089 -5.721 RESID 165 (T): HA 3.264 3.264 3.810 -0.546 RESID 165 (T): C 171.726 171.726 172.896 -1.170 RESID 165 (T): CA 58.963 58.963 60.879 -1.916 RESID 165 (T): CB 66.777 66.777 68.359 -1.582 RESID 165 (T): H 7.716 7.716 8.197 -0.481 RESID 166 (E): N 113.260 113.260 118.527 -5.267 RESID 166 (E): HA 4.597 4.597 4.709 -0.112 RESID 166 (E): C 174.977 174.977 174.794 0.183 RESID 166 (E): CA 53.742 53.742 54.068 -0.326 RESID 166 (E): CB 33.177 33.177 32.965 0.212 RESID 166 (E): H 6.562 6.562 7.423 -0.861 RESID 167 (F): N 122.043 122.043 123.870 -1.827 RESID 167 (F): HA 4.545 4.545 4.997 -0.452 RESID 167 (F): C 172.620 172.620 173.545 -0.925 RESID 167 (F): CA 58.957 58.957 56.771 2.186 RESID 167 (F): CB 45.667 45.667 43.872 1.795 RESID 167 (F): H 9.385 9.385 9.278 0.107 RESID 168 (K): N 122.342 122.342 123.482 -1.140 RESID 168 (K): HA 5.667 5.667 5.694 -0.027 RESID 168 (K): C 174.656 174.656 175.218 -0.562 RESID 168 (K): CA 54.701 54.701 54.040 0.661 RESID 168 (K): CB 35.338 35.338 35.703 -0.365 RESID 168 (K): H 7.129 7.129 7.675 -0.546 RESID 169 (I): N 122.191 122.191 123.026 -0.835 RESID 169 (I): HA 4.334 4.334 4.230 0.104 RESID 169 (I): C 175.258 175.258 175.450 -0.192 RESID 169 (I): CA 59.091 59.091 58.971 0.120 RESID 169 (I): CB 39.295 39.295 39.390 -0.095 RESID 169 (I): H 8.978 8.978 8.696 0.282 RESID 170 (L): N 126.298 126.298 125.865 0.433 RESID 170 (L): HA 4.647 4.647 4.629 0.018 RESID 170 (L): C 176.979 176.979 177.825 -0.846 RESID 170 (L): CA 56.171 56.171 55.454 0.717 RESID 170 (L): CB 43.187 43.187 42.754 0.433 RESID 170 (L): H 8.647 8.647 8.689 -0.042 RESID 171 (S): N 112.997 112.997 116.102 -3.105 RESID 171 (S): HA 4.792 4.792 4.477 0.315 RESID 171 (S): C 172.975 172.975 173.614 -0.639 RESID 171 (S): CA 57.259 57.259 58.223 -0.964 RESID 171 (S): CB 62.829 62.829 61.516 1.313 RESID 171 (S): H 7.438 7.438 8.135 -0.697 RESID 172 (L): N 124.862 124.862 125.130 -0.268 RESID 172 (L): HA 4.454 4.454 4.660 -0.206 RESID 172 (L): C 175.166 175.166 175.464 -0.298 RESID 172 (L): CA 53.276 53.276 53.434 -0.159 RESID 172 (L): CB 45.925 45.925 45.641 0.284 RESID 172 (L): H 7.932 7.932 7.726 0.206 RESID 173 (H): N 120.512 120.512 119.727 0.785 RESID 173 (H): HA 5.027 5.027 5.070 -0.043 RESID 173 (H): C 173.227 173.227 172.923 0.304 RESID 173 (H): CA 53.512 53.512 53.087 0.425 RESID 173 (H): CB 30.896 30.896 32.152 -1.256 RESID 173 (H): H 8.350 8.350 8.719 -0.369 RESID 174 (P): HA 4.194 4.194 4.296 -0.102 RESID 174 (P): C 178.280 178.280 177.615 0.665 RESID 174 (P): CA 63.005 63.005 64.374 -1.369 RESID 174 (P): CB 32.946 32.946 31.681 1.265 RESID 175 (G): N 109.449 109.449 113.049 -3.600 RESID 175 (G): C 173.983 173.983 173.952 0.031 RESID 175 (G): CA 46.309 46.309 44.986 1.323 RESID 175 (G): H 7.323 7.323 8.562 -1.239 RESID 176 (Q): N 116.806 116.806 118.398 -1.592 RESID 176 (Q): HA 4.564 4.564 4.760 -0.196 RESID 176 (Q): C 174.210 174.210 174.661 -0.451 RESID 176 (Q): CA 54.321 54.321 53.750 0.571 RESID 176 (Q): CB 30.805 30.805 32.119 -1.314 RESID 176 (Q): H 7.122 7.122 7.672 -0.550 RESID 177 (K): N 123.628 123.628 123.580 0.048 RESID 177 (K): HA 4.989 4.989 4.720 0.269 RESID 177 (K): C 175.461 175.461 175.137 0.324 RESID 177 (K): CA 55.580 55.580 55.959 -0.379 RESID 177 (K): CB 33.369 33.369 33.946 -0.577 RESID 177 (K): H 8.679 8.679 8.832 -0.153 RESID 178 (Y): N 126.820 126.820 124.218 2.602 RESID 178 (Y): HA 5.084 5.084 4.991 0.093 RESID 178 (Y): C 174.883 174.883 174.670 0.213 RESID 178 (Y): CA 57.082 57.082 56.524 0.558 RESID 178 (Y): CB 41.952 41.952 41.971 -0.019 RESID 178 (Y): H 9.407 9.407 9.205 0.202 RESID 179 (L): N 119.285 119.285 123.173 -3.888 RESID 179 (L): HA 4.993 4.993 5.011 -0.018 RESID 179 (L): C 176.372 176.372 176.172 0.200 RESID 179 (L): CA 54.686 54.686 53.107 1.579 RESID 179 (L): CB 45.287 45.287 42.431 2.856 RESID 179 (L): H 8.457 8.457 8.570 -0.113 RESID 180 (V): N 119.136 119.136 116.337 2.799 RESID 180 (V): HA 5.167 5.167 5.171 -0.004 RESID 180 (V): C 175.007 175.007 174.564 0.443 RESID 180 (V): CA 60.829 60.829 59.564 1.265 RESID 180 (V): CB 35.132 35.132 35.363 -0.231 RESID 180 (V): H 8.442 8.442 8.861 -0.419 RESID 181 (Q): N 121.769 121.769 122.349 -0.580 RESID 181 (Q): HA 4.365 4.365 5.174 -0.809 RESID 181 (Q): C 172.935 172.935 173.693 -0.758 RESID 181 (Q): CA 55.052 55.052 54.471 0.580 RESID 181 (Q): CB 36.079 36.079 33.662 2.417 RESID 181 (Q): H 8.986 8.986 8.603 0.383 RESID 182 (V): N 116.946 116.946 121.965 -5.019 RESID 182 (V): HA 5.444 5.444 4.853 0.591 RESID 182 (V): C 172.842 172.842 174.425 -1.583 RESID 182 (V): CA 59.501 59.501 59.411 0.090 RESID 182 (V): CB 35.973 35.973 33.846 2.127 RESID 182 (V): H 8.425 8.425 8.438 -0.013 RESID 183 (R): N 122.701 122.701 127.342 -4.641 RESID 183 (R): HA 4.586 4.586 4.284 0.302 RESID 183 (R): C 173.613 173.613 174.183 -0.570 RESID 183 (R): CA 54.760 54.760 52.106 2.654 RESID 183 (R): CB 33.484 33.484 33.136 0.348 RESID 183 (R): H 8.853 8.853 8.802 0.051 RESID 184 (C): N 113.995 113.995 118.931 -4.936 RESID 184 (C): HA 6.281 6.281 5.273 1.008 RESID 184 (C): C 172.060 172.060 174.348 -2.288 RESID 184 (C): CA 54.763 54.763 55.049 -0.286 RESID 184 (C): CB 34.453 34.453 31.956 2.497 RESID 184 (C): H 8.869 8.869 8.229 0.640 RESID 185 (K): N 119.231 119.231 121.577 -2.346 RESID 185 (K): HA 4.650 4.650 4.953 -0.303 RESID 185 (K): C 172.274 172.274 174.111 -1.837 RESID 185 (K): CA 53.192 53.192 53.984 -0.792 RESID 185 (K): CB 33.530 33.530 31.799 1.731 RESID 185 (K): H 8.680 8.680 8.150 0.530 RESID 186 (P): HA 4.874 4.874 4.342 0.532 RESID 186 (P): C 177.163 177.163 177.218 -0.055 RESID 186 (P): CA 60.867 60.867 62.234 -1.367 RESID 186 (P): CB 31.041 31.041 32.193 -1.152 RESID 187 (D): N 121.615 121.615 118.756 2.859 RESID 187 (D): HA 4.571 4.571 3.901 0.670 RESID 187 (D): C 176.587 176.587 175.839 0.748 RESID 187 (D): CA 56.898 56.898 55.855 1.043 RESID 187 (D): CB 40.161 40.161 40.301 -0.140 RESID 187 (D): H 8.377 8.377 8.685 -0.308 RESID 188 (H): N 115.767 115.767 116.178 -0.411 RESID 188 (H): HA 4.487 4.487 4.601 -0.114 RESID 188 (H): C 174.877 174.877 174.519 0.358 RESID 188 (H): CA 56.060 56.060 55.553 0.507 RESID 188 (H): CB 29.064 29.064 30.875 -1.811 RESID 188 (H): H 8.020 8.020 7.745 0.275 RESID 189 (G): N 108.492 108.492 106.641 1.851 RESID 189 (G): C 171.977 171.977 172.785 -0.808 RESID 189 (G): CA 44.356 44.356 45.041 -0.685 RESID 189 (G): H 7.648 7.648 7.184 0.464 RESID 190 (Y): N 120.823 120.823 121.297 -0.474 RESID 190 (Y): HA 4.589 4.589 4.305 0.284 RESID 190 (Y): C 174.685 174.685 176.028 -1.343 RESID 190 (Y): CA 55.924 55.924 57.820 -1.896 RESID 190 (Y): CB 40.462 40.462 39.480 0.982 RESID 190 (Y): H 8.265 8.265 7.948 0.317 RESID 191 (W): N 117.501 117.501 120.905 -3.404 RESID 191 (W): HA 4.399 4.399 4.928 -0.529 RESID 191 (W): C 178.522 178.522 175.075 3.447 RESID 191 (W): CA 57.620 57.620 55.690 1.930 RESID 191 (W): CB 30.530 30.530 30.070 0.461 RESID 191 (W): H 7.637 7.637 8.179 -0.542 RESID 192 (S): N 117.327 117.327 118.703 -1.376 RESID 192 (S): HA 4.314 4.314 4.393 -0.079 RESID 192 (S): C 173.924 173.924 173.874 0.050 RESID 192 (S): CA 57.840 57.840 58.219 -0.379 RESID 192 (S): CB 67.312 67.312 63.825 3.487 RESID 192 (S): H 9.755 9.755 8.857 0.898 RESID 193 (A): N 120.747 120.747 123.062 -2.315 RESID 193 (A): HA 4.134 4.134 4.908 -0.774 RESID 193 (A): C 178.311 178.311 175.090 3.221 RESID 193 (A): CA 52.387 52.387 51.691 0.695 RESID 193 (A): CB 18.821 18.821 20.542 -1.721 RESID 193 (A): H 8.824 8.824 7.554 1.270 RESID 194 (W): N 120.634 120.634 119.643 0.991 RESID 194 (W): HA 4.314 4.314 5.130 -0.816 RESID 194 (W): C 177.944 177.944 175.590 2.354 RESID 194 (W): CA 57.825 57.825 56.815 1.010 RESID 194 (W): CB 29.702 29.702 31.238 -1.536 RESID 194 (W): H 8.118 8.118 8.960 -0.842 RESID 195 (S): N 118.649 118.649 114.227 4.422 RESID 195 (S): HA 4.372 4.372 4.753 -0.381 RESID 195 (S): C 170.132 170.132 172.847 -2.715 RESID 195 (S): CA 57.851 57.851 58.895 -1.044 RESID 195 (S): CB 62.213 62.213 62.737 -0.524 RESID 195 (S): H 9.327 9.327 8.602 0.725 RESID 196 (P): HA 4.585 4.585 4.564 0.022 RESID 196 (P): C 178.242 178.242 174.991 3.251 RESID 196 (P): CA 63.403 63.403 62.112 1.291 RESID 196 (P): CB 31.405 31.405 30.847 0.558 RESID 197 (A): N 127.219 127.219 128.117 -0.898 RESID 197 (A): HA 4.680 4.680 4.869 -0.189 RESID 197 (A): C 178.043 178.043 177.101 0.942 RESID 197 (A): CA 52.309 52.309 50.862 1.447 RESID 197 (A): CB 18.973 18.973 19.064 -0.091 RESID 197 (A): H 9.001 9.001 7.930 1.071 RESID 198 (T): N 118.178 118.178 121.181 -3.003 RESID 198 (T): HA 4.598 4.598 4.669 -0.071 RESID 198 (T): C 172.242 172.242 173.718 -1.476 RESID 198 (T): CA 61.440 61.440 61.802 -0.362 RESID 198 (T): CB 70.945 70.945 70.243 0.702 RESID 198 (T): H 8.617 8.617 8.617 0.000 RESID 199 (F): N 123.141 123.141 125.684 -2.543 RESID 199 (F): HA 5.867 5.867 4.903 0.964 RESID 199 (F): C 175.273 175.273 175.595 -0.322 RESID 199 (F): CA 55.877 55.877 57.524 -1.647 RESID 199 (F): CB 42.052 42.052 39.972 2.080 RESID 199 (F): H 8.419 8.419 9.008 -0.589 RESID 200 (I): N 118.251 118.251 125.189 -6.938 RESID 200 (I): HA 4.674 4.674 4.597 0.077 RESID 200 (I): C 171.732 171.732 174.092 -2.360 RESID 200 (I): CA 58.046 58.046 59.143 -1.097 RESID 200 (I): CB 41.631 41.631 42.398 -0.767 RESID 200 (I): H 8.940 8.940 9.123 -0.183 RESID 201 (Q): N 127.961 127.961 126.954 1.007 RESID 201 (Q): HA 4.592 4.592 4.583 0.009 RESID 201 (Q): C 174.363 174.363 175.013 -0.650 RESID 201 (Q): CA 54.484 54.484 53.835 0.649 RESID 201 (Q): CB 29.320 29.320 29.771 -0.451 RESID 201 (Q): H 8.641 8.641 8.587 0.054 RESID 202 (I): N 129.177 129.177 127.089 2.088 RESID 202 (I): HA 4.406 4.406 4.352 0.054 RESID 202 (I): C 175.609 175.609 175.128 0.481 RESID 202 (I): CA 56.023 56.023 57.638 -1.615 RESID 202 (I): CB 35.689 35.689 37.249 -1.560 RESID 202 (I): H 8.676 8.676 8.561 0.115 RESID 203 (P): HA 4.578 4.578 4.553 0.025 RESID 203 (P): CB 33.030 33.030 32.274 0.756 RESID 204 (S): N 115.204 115.204 115.196 0.008 RESID 204 (S): HA 4.108 4.108 4.276 -0.168 RESID 204 (S): C 173.757 173.757 174.945 -1.188 RESID 204 (S): CA 60.355 60.355 60.900 -0.545 RESID 204 (S): CB 63.094 63.094 63.217 -0.123 RESID 204 (S): H 7.914 7.914 8.719 -0.805 RESID 205 (D): N 118.737 118.737 119.450 -0.713 RESID 205 (D): HA 4.659 4.659 4.544 0.115 RESID 205 (D): C 175.704 175.704 176.222 -0.518 RESID 205 (D): CA 53.229 53.229 54.609 -1.380 RESID 205 (D): CB 40.152 40.152 41.254 -1.102 RESID 205 (D): H 8.244 8.244 8.201 0.043 RESID 206 (F): N 120.285 120.285 120.429 -0.144 RESID 206 (F): HA 4.411 4.411 4.341 0.070 RESID 206 (F): C 174.781 174.781 174.278 0.503 RESID 206 (F): CA 58.706 58.706 59.364 -0.658 RESID 206 (F): CB 40.075 40.075 39.977 0.098 RESID 206 (F): H 7.595 7.595 7.365 0.230 RESID 207 (T): N 115.253 115.253 116.966 -1.713 RESID 207 (T): HA 4.294 4.294 4.539 -0.245 RESID 207 (T): C 173.714 173.714 173.467 0.247 RESID 207 (T): CA 61.742 61.742 60.602 1.140 RESID 207 (T): CB 70.070 70.070 70.904 -0.834 RESID 207 (T): H 7.812 7.812 7.495 0.317 RESID 208 (M): N 122.575 122.575 123.922 -1.347 RESID 208 (M): HA 4.555 4.555 4.656 -0.101 RESID 208 (M): C 175.656 175.656 175.630 0.026 RESID 208 (M): CA 55.451 55.451 57.110 -1.659 RESID 208 (M): CB 33.175 33.175 32.268 0.907 RESID 208 (M): H 8.391 8.391 8.686 -0.295 RESID 209 (N): N 120.351 120.351 117.782 2.569 RESID 209 (N): HA 4.785 4.785 4.431 0.354 RESID 209 (N): C 173.846 173.846 173.845 0.001 RESID 209 (N): CA 53.341 53.341 54.486 -1.145 RESID 209 (N): CB 39.600 39.600 37.227 2.373 RESID 209 (N): H 8.442 8.442 8.882 -0.440 N HA C CA CB H RESID 100 (I): -2.331 -0.121 0.388 -1.200 1.151 -0.051 RESID 101 (V): -2.227 -0.353 0.460 2.507 -2.854 -0.437 RESID 102 (Q): -1.338 0.093 -1.119 -1.524 2.282 -0.127 RESID 103 (P): ----- 0.053 -0.345 -1.857 -0.231 ----- RESID 104 (D): 1.571 -0.105 -2.737 2.853 -2.173 -0.105 RESID 106 (P): ----- -0.378 -2.342 -0.333 0.143 ----- RESID 107 (L): -0.014 -0.279 0.109 0.333 1.548 -0.712 RESID 108 (E): -3.635 -0.188 -0.036 -0.979 0.185 -0.117 RESID 109 (L): -0.570 0.627 0.672 1.412 0.071 -0.016 RESID 110 (A): 1.408 -0.018 0.294 0.404 1.018 0.785 RESID 111 (V): -7.881 0.495 -0.959 -2.160 1.324 -0.058 RESID 112 (E): -6.957 -0.119 0.305 0.825 0.558 0.047 RESID 113 (V): 0.360 0.139 0.360 0.875 -1.720 0.423 RESID 114 (K): -1.056 -0.108 -0.143 -0.659 -0.184 -0.177 RESID 115 (Q): -3.755 0.133 -1.340 -0.814 0.726 -0.176 RESID 116 (P): ----- 0.080 0.557 -0.122 -0.299 ----- RESID 117 (E): 0.276 -0.119 -0.176 0.316 -0.328 0.240 RESID 118 (D): -2.585 -0.088 -1.318 -0.658 -0.754 0.080 RESID 119 (R): -4.555 -0.002 -0.604 -0.300 -0.226 -0.323 RESID 120 (K): -0.754 -0.109 -1.486 0.035 -0.663 -0.296 RESID 121 (P): ----- 0.336 -0.407 -0.143 1.441 ----- RESID 122 (Y): -6.698 -0.212 -0.561 -0.133 -0.674 -0.431 RESID 123 (L): -1.295 0.087 -0.815 -0.529 -0.360 0.377 RESID 124 (W): -0.858 0.106 -0.523 0.819 0.661 0.141 RESID 125 (I): -0.900 0.244 -0.940 -0.161 1.786 -0.534 RESID 126 (K): -2.655 0.071 -0.610 0.956 0.038 0.194 RESID 127 (W): -5.981 -0.453 -1.185 2.604 -1.623 0.432 RESID 128 (S): -2.707 0.215 -1.387 -0.094 0.566 0.319 RESID 129 (P): ----- 0.272 ----- ----- ----- ----- RESID 130 (P): ----- 0.113 -0.776 -0.910 -0.158 ----- RESID 131 (T): -3.240 -0.194 -0.727 -0.878 -0.095 -1.380 RESID 132 (L): 5.636 0.069 -1.596 0.018 -0.349 0.744 RESID 133 (I): 5.061 0.523 0.029 -1.315 1.131 -0.493 RESID 134 (D): 1.308 0.221 0.211 -0.441 0.555 -0.112 RESID 135 (L): 4.589 -0.319 1.054 1.337 2.070 -0.294 RESID 136 (K): -3.291 -0.191 0.477 0.745 -0.537 0.283 RESID 137 (T): -1.414 -0.216 -1.472 0.433 -0.746 0.192 RESID 138 (G): -1.533 ----- -1.891 -0.117 ----- -1.091 RESID 139 (W): -2.138 0.037 -0.720 -1.463 -0.813 -0.119 RESID 140 (F): -1.259 -0.081 0.735 -0.032 1.139 -0.119 RESID 141 (T): -5.084 -0.051 -0.109 0.415 -0.103 0.516 RESID 142 (L): -1.964 0.383 -0.542 -0.407 1.605 -0.651 RESID 143 (L): -5.640 0.010 0.679 -0.508 2.124 0.193 RESID 144 (Y): -3.788 0.789 0.615 1.354 2.039 -0.287 RESID 145 (E): -1.598 0.110 -0.986 0.405 2.196 -0.690 RESID 146 (I): -7.279 -0.112 0.397 -1.481 1.998 -0.495 RESID 147 (R): -5.942 0.274 -1.821 0.236 2.737 0.345 RESID 148 (L): 5.150 0.226 0.220 0.263 0.145 0.124 RESID 149 (K): 0.667 0.194 -0.796 0.460 -1.606 0.098 RESID 150 (P): ----- 0.184 0.465 -0.136 -0.562 ----- RESID 151 (E): 4.937 -0.234 -0.578 1.103 1.209 0.680 RESID 152 (K): -4.423 -0.104 1.345 0.725 -0.030 0.308 RESID 153 (A): 0.021 -0.283 0.713 0.819 -0.365 0.136 RESID 154 (A): ----- -0.007 0.508 0.400 0.758 ----- RESID 155 (E): -1.448 0.194 -0.217 0.062 1.146 -0.170 RESID 156 (W): 0.309 -0.253 0.049 0.547 0.264 0.098 RESID 157 (E): -1.284 0.055 -0.676 0.508 0.052 -0.006 RESID 158 (I): -3.450 0.663 0.312 -0.557 1.023 -0.328 RESID 159 (H): -0.889 -0.253 0.226 0.520 1.486 -0.061 RESID 160 (F): 0.324 0.273 -0.486 0.308 -1.285 0.172 RESID 161 (A): 1.353 -0.104 -0.103 -1.248 -0.345 0.045 RESID 162 (G): -1.495 ----- 0.102 1.712 ----- -1.393 RESID 163 (Q): 0.267 0.387 1.174 0.332 1.158 0.367 RESID 164 (Q): -0.334 0.029 -2.780 0.071 1.490 -0.056 RESID 165 (T): -5.721 -0.546 -1.170 -1.916 -1.582 -0.481 RESID 166 (E): -5.267 -0.112 0.183 -0.326 0.212 -0.861 RESID 167 (F): -1.827 -0.452 -0.925 2.186 1.795 0.107 RESID 168 (K): -1.140 -0.027 -0.562 0.661 -0.365 -0.546 RESID 169 (I): -0.835 0.104 -0.192 0.120 -0.095 0.282 RESID 170 (L): 0.433 0.018 -0.846 0.717 0.433 -0.042 RESID 171 (S): -3.105 0.315 -0.639 -0.964 1.313 -0.697 RESID 172 (L): -0.268 -0.206 -0.298 -0.159 0.284 0.206 RESID 173 (H): 0.785 -0.043 0.304 0.425 -1.256 -0.369 RESID 174 (P): ----- -0.102 0.665 -1.369 1.265 ----- RESID 175 (G): -3.600 ----- 0.031 1.323 ----- -1.239 RESID 176 (Q): -1.592 -0.196 -0.451 0.571 -1.314 -0.550 RESID 177 (K): 0.048 0.269 0.324 -0.379 -0.577 -0.153 RESID 178 (Y): 2.602 0.093 0.213 0.558 -0.019 0.202 RESID 179 (L): -3.888 -0.018 0.200 1.579 2.856 -0.113 RESID 180 (V): 2.799 -0.004 0.443 1.265 -0.231 -0.419 RESID 181 (Q): -0.580 -0.809 -0.758 0.580 2.417 0.383 RESID 182 (V): -5.019 0.591 -1.583 0.090 2.127 -0.013 RESID 183 (R): -4.641 0.302 -0.570 2.654 0.348 0.051 RESID 184 (C): -4.936 1.008 -2.288 -0.286 2.497 0.640 RESID 185 (K): -2.346 -0.303 -1.837 -0.792 1.731 0.530 RESID 186 (P): ----- 0.532 -0.055 -1.367 -1.152 ----- RESID 187 (D): 2.859 0.670 0.748 1.043 -0.140 -0.308 RESID 188 (H): -0.411 -0.114 0.358 0.507 -1.811 0.275 RESID 189 (G): 1.851 ----- -0.808 -0.685 ----- 0.464 RESID 190 (Y): -0.474 0.284 -1.343 -1.896 0.982 0.317 RESID 191 (W): -3.404 -0.529 3.447 1.930 0.461 -0.542 RESID 192 (S): -1.376 -0.079 0.050 -0.379 3.487 0.898 RESID 193 (A): -2.315 -0.774 3.221 0.695 -1.721 1.270 RESID 194 (W): 0.991 -0.816 2.354 1.010 -1.536 -0.842 RESID 195 (S): 4.422 -0.381 -2.715 -1.044 -0.524 0.725 RESID 196 (P): ----- 0.022 3.251 1.291 0.558 ----- RESID 197 (A): -0.898 -0.189 0.942 1.447 -0.091 1.071 RESID 198 (T): -3.003 -0.071 -1.476 -0.362 0.702 0.000 RESID 199 (F): -2.543 0.964 -0.322 -1.647 2.080 -0.589 RESID 200 (I): -6.938 0.077 -2.360 -1.097 -0.767 -0.183 RESID 201 (Q): 1.007 0.009 -0.650 0.649 -0.451 0.054 RESID 202 (I): 2.088 0.054 0.481 -1.615 -1.560 0.115 RESID 203 (P): ----- 0.025 ----- ----- 0.756 ----- RESID 204 (S): 0.008 -0.168 -1.188 -0.545 -0.123 -0.805 RESID 205 (D): -0.713 0.115 -0.518 -1.380 -1.102 0.043 RESID 206 (F): -0.144 0.070 0.503 -0.658 0.098 0.230 RESID 207 (T): -1.713 -0.245 0.247 1.140 -0.834 0.317 RESID 208 (M): -1.347 -0.101 0.026 -1.659 0.907 -0.295 RESID 209 (N): 2.569 0.354 0.001 -1.145 2.373 -0.440 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 97 Average Difference: 1.346 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 114 Average Difference: -0.013 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 108 Average Difference: 0.259 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 108 Average Difference: -0.065 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 105 Average Difference: -0.302 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 97 Average Difference: 0.054 +/- 0.492 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.947 -0.323 RESID 99 (Y): C 174.994 174.994 176.346 -1.352 RESID 99 (Y): CA 57.524 57.524 59.206 -1.682 RESID 99 (Y): CB 38.543 38.543 39.305 -0.762 RESID 100 (I): N 124.242 124.242 114.154 10.088 RESID 100 (I): HA 4.058 4.058 3.962 0.096 RESID 100 (I): C 174.994 174.994 173.041 1.953 RESID 100 (I): CA 60.621 60.621 61.222 -0.602 RESID 100 (I): CB 38.685 38.685 39.494 -0.809 RESID 100 (I): H 8.034 8.034 7.422 0.612 RESID 101 (V): N 123.770 123.770 119.324 4.446 RESID 101 (V): HA 4.024 4.024 4.169 -0.145 RESID 101 (V): C 174.457 174.457 174.568 -0.111 RESID 101 (V): CA 62.142 62.142 61.539 0.603 RESID 101 (V): CB 32.961 32.961 32.853 0.108 RESID 101 (V): H 7.858 7.858 7.438 0.420 RESID 102 (Q): N 124.937 124.937 123.306 1.631 RESID 102 (Q): HA 4.859 4.859 4.762 0.097 RESID 102 (Q): C 173.189 173.189 173.729 -0.540 RESID 102 (Q): CA 52.458 52.458 52.217 0.241 RESID 102 (Q): CB 30.185 30.185 30.996 -0.811 RESID 102 (Q): H 8.269 8.269 8.478 -0.209 RESID 103 (P): HA 4.533 4.533 4.406 0.127 RESID 103 (P): C 175.646 175.646 175.468 0.178 RESID 103 (P): CA 62.290 62.290 63.821 -1.530 RESID 103 (P): CB 31.983 31.983 30.573 1.410 RESID 104 (D): N 120.340 120.340 121.955 -1.615 RESID 104 (D): HA 4.851 4.851 5.011 -0.160 RESID 104 (D): C 171.565 171.565 174.165 -2.600 RESID 104 (D): CA 53.742 53.742 50.950 2.792 RESID 104 (D): CB 40.258 40.258 42.483 -2.225 RESID 104 (D): H 7.897 7.897 8.177 -0.280 RESID 106 (P): HA 4.332 4.332 4.661 -0.329 RESID 106 (P): C 174.091 174.091 176.126 -2.035 RESID 106 (P): CA 62.569 62.569 62.964 -0.395 RESID 106 (P): CB 32.391 32.391 32.549 -0.158 RESID 107 (L): N 118.910 118.910 118.116 0.794 RESID 107 (L): HA 4.642 4.642 4.933 -0.291 RESID 107 (L): C 175.964 175.964 176.048 -0.084 RESID 107 (L): CA 53.919 53.919 53.152 0.767 RESID 107 (L): CB 46.315 46.315 44.839 1.476 RESID 107 (L): H 7.793 7.793 8.321 -0.528 RESID 108 (E): N 113.307 113.307 115.474 -2.167 RESID 108 (E): HA 3.805 3.805 3.962 -0.157 RESID 108 (E): C 175.118 175.118 175.038 0.080 RESID 108 (E): CA 56.418 56.418 57.052 -0.634 RESID 108 (E): CB 27.789 27.789 27.995 -0.206 RESID 108 (E): H 8.539 8.539 8.707 -0.168 RESID 109 (L): N 120.420 120.420 120.876 -0.456 RESID 109 (L): HA 4.903 4.903 4.513 0.390 RESID 109 (L): C 176.238 176.238 175.933 0.305 RESID 109 (L): CA 56.228 56.228 54.956 1.272 RESID 109 (L): CB 42.021 42.021 41.760 0.261 RESID 109 (L): H 8.053 8.053 7.867 0.186 RESID 110 (A): N 132.286 132.286 131.777 0.509 RESID 110 (A): HA 4.833 4.833 4.719 0.114 RESID 110 (A): C 175.560 175.560 175.512 0.048 RESID 110 (A): CA 51.152 51.152 51.134 0.018 RESID 110 (A): CB 21.788 21.788 20.480 1.308 RESID 110 (A): H 9.653 9.653 9.150 0.503 RESID 111 (V): N 116.305 116.305 124.116 -7.811 RESID 111 (V): HA 5.293 5.293 4.849 0.444 RESID 111 (V): C 174.459 174.459 175.338 -0.879 RESID 111 (V): CA 59.146 59.146 60.814 -1.668 RESID 111 (V): CB 35.256 35.256 32.923 2.333 RESID 111 (V): H 8.477 8.477 8.536 -0.059 RESID 112 (E): N 122.235 122.235 127.991 -5.756 RESID 112 (E): HA 4.659 4.659 4.702 -0.043 RESID 112 (E): C 174.581 174.581 174.655 -0.074 RESID 112 (E): CA 55.224 55.224 54.207 1.017 RESID 112 (E): CB 34.744 34.744 34.025 0.719 RESID 112 (E): H 8.947 8.947 9.149 -0.202 RESID 113 (V): N 124.568 124.568 126.104 -1.536 RESID 113 (V): HA 4.441 4.441 3.979 0.462 RESID 113 (V): C 175.480 175.480 175.209 0.271 RESID 113 (V): CA 62.281 62.281 62.638 -0.357 RESID 113 (V): CB 31.565 31.565 32.467 -0.901 RESID 113 (V): H 9.044 9.044 8.595 0.449 RESID 114 (K): N 128.676 128.676 128.808 -0.132 RESID 114 (K): HA 4.403 4.403 4.531 -0.128 RESID 114 (K): C 174.547 174.547 174.719 -0.172 RESID 114 (K): CA 53.518 53.518 53.922 -0.404 RESID 114 (K): CB 32.995 32.995 34.065 -1.070 RESID 114 (K): H 8.788 8.788 8.772 0.016 RESID 115 (Q): N 119.854 119.854 122.559 -2.705 RESID 115 (Q): HA 4.691 4.691 4.598 0.093 RESID 115 (Q): C 172.587 172.587 173.616 -1.029 RESID 115 (Q): CA 52.787 52.787 53.589 -0.802 RESID 115 (Q): CB 30.109 30.109 29.729 0.380 RESID 115 (Q): H 8.537 8.537 8.485 0.052 RESID 116 (P): HA 4.526 4.526 4.589 -0.063 RESID 116 (P): C 176.958 176.958 176.527 0.431 RESID 116 (P): CA 62.106 62.106 62.353 -0.247 RESID 116 (P): CB 32.375 32.375 32.714 -0.339 RESID 117 (E): N 119.774 119.774 120.468 -0.694 RESID 117 (E): HA 4.079 4.079 4.127 -0.048 RESID 117 (E): C 176.961 176.961 176.746 0.215 RESID 117 (E): CA 58.256 58.256 58.307 -0.051 RESID 117 (E): CB 29.653 29.653 29.953 -0.299 RESID 117 (E): H 8.806 8.806 8.640 0.166 RESID 118 (D): N 116.513 116.513 116.996 -0.483 RESID 118 (D): HA 4.482 4.482 4.650 -0.168 RESID 118 (D): C 175.271 175.271 175.980 -0.709 RESID 118 (D): CA 54.231 54.231 54.103 0.128 RESID 118 (D): CB 40.460 40.460 41.357 -0.897 RESID 118 (D): H 8.449 8.449 8.175 0.274 RESID 119 (R): N 115.342 115.342 119.904 -4.562 RESID 119 (R): HA 4.491 4.491 4.469 0.022 RESID 119 (R): C 174.745 174.745 174.948 -0.203 RESID 119 (R): CA 54.806 54.806 54.630 0.176 RESID 119 (R): CB 32.004 32.004 32.444 -0.440 RESID 119 (R): H 7.448 7.448 7.660 -0.212 RESID 120 (K): N 119.981 119.981 121.556 -1.575 RESID 120 (K): HA 4.489 4.489 4.458 0.031 RESID 120 (K): C 173.641 173.641 175.557 -1.916 RESID 120 (K): CA 54.621 54.621 54.948 -0.327 RESID 120 (K): CB 31.611 31.611 32.173 -0.562 RESID 120 (K): H 7.982 7.982 8.224 -0.242 RESID 121 (P): HA 4.813 4.813 4.489 0.324 RESID 121 (P): C 174.901 174.901 175.404 -0.503 RESID 121 (P): CA 62.720 62.720 62.984 -0.264 RESID 121 (P): CB 33.066 33.066 31.852 1.214 RESID 122 (Y): N 111.573 111.573 119.240 -7.667 RESID 122 (Y): HA 5.134 5.134 5.268 -0.134 RESID 122 (Y): C 172.672 172.672 173.260 -0.588 RESID 122 (Y): CA 55.650 55.650 55.699 -0.049 RESID 122 (Y): CB 40.394 40.394 40.948 -0.554 RESID 122 (Y): H 8.287 8.287 8.572 -0.285 RESID 123 (L): N 120.288 120.288 121.928 -1.640 RESID 123 (L): HA 4.907 4.907 4.571 0.336 RESID 123 (L): C 174.277 174.277 175.535 -1.258 RESID 123 (L): CA 53.789 53.789 54.463 -0.674 RESID 123 (L): CB 44.717 44.717 44.026 0.691 RESID 123 (L): H 9.073 9.073 8.734 0.339 RESID 124 (W): N 130.187 130.187 131.717 -1.530 RESID 124 (W): HA 5.555 5.555 5.371 0.184 RESID 124 (W): C 173.810 173.810 174.386 -0.576 RESID 124 (W): CA 55.161 55.161 54.545 0.616 RESID 124 (W): CB 31.383 31.383 30.598 0.785 RESID 124 (W): H 9.628 9.628 9.217 0.411 RESID 125 (I): N 128.941 128.941 129.584 -0.643 RESID 125 (I): HA 4.814 4.814 4.651 0.163 RESID 125 (I): C 173.004 173.004 173.917 -0.913 RESID 125 (I): CA 60.152 60.152 60.150 0.002 RESID 125 (I): CB 41.018 41.018 39.754 1.264 RESID 125 (I): H 8.867 8.867 9.288 -0.421 RESID 126 (K): N 124.705 124.705 127.620 -2.915 RESID 126 (K): HA 4.553 4.553 4.714 -0.161 RESID 126 (K): C 173.764 173.764 174.473 -0.709 RESID 126 (K): CA 55.137 55.137 54.052 1.085 RESID 126 (K): CB 35.952 35.952 35.504 0.448 RESID 126 (K): H 8.789 8.789 8.769 0.020 RESID 127 (W): N 118.127 118.127 125.656 -7.529 RESID 127 (W): HA 5.010 5.010 5.541 -0.531 RESID 127 (W): C 173.354 173.354 175.008 -1.654 RESID 127 (W): CA 57.079 57.079 54.508 2.571 RESID 127 (W): CB 29.480 29.480 31.535 -2.055 RESID 127 (W): H 7.408 7.408 6.998 0.410 RESID 128 (S): N 113.791 113.791 117.108 -3.317 RESID 128 (S): HA 5.137 5.137 4.927 0.210 RESID 128 (S): C 171.258 171.258 173.003 -1.745 RESID 128 (S): CA 55.299 55.299 55.059 0.240 RESID 128 (S): CB 63.849 63.849 65.366 -1.517 RESID 128 (S): H 8.972 8.972 9.193 -0.221 RESID 129 (P): HA 4.953 4.953 4.812 0.141 RESID 130 (P): HA 4.515 4.515 4.457 0.058 RESID 130 (P): C 176.322 176.322 177.192 -0.870 RESID 130 (P): CA 62.668 62.668 63.364 -0.696 RESID 130 (P): CB 32.077 32.077 32.265 -0.188 RESID 131 (T): N 113.844 113.844 113.706 0.138 RESID 131 (T): HA 4.147 4.147 4.195 -0.048 RESID 131 (T): C 174.576 174.576 174.954 -0.378 RESID 131 (T): CA 62.833 62.833 62.306 0.527 RESID 131 (T): CB 69.346 69.346 69.263 0.083 RESID 131 (T): H 8.128 8.128 8.227 -0.099 RESID 132 (L): N 125.831 125.831 121.675 4.156 RESID 132 (L): HA 4.432 4.432 4.059 0.373 RESID 132 (L): C 176.794 176.794 176.760 0.034 RESID 132 (L): CA 54.799 54.799 55.339 -0.540 RESID 132 (L): CB 42.344 42.344 40.248 2.096 RESID 132 (L): H 8.336 8.336 8.712 -0.376 RESID 133 (I): N 121.733 121.733 118.865 2.868 RESID 133 (I): HA 4.070 4.070 4.316 -0.246 RESID 133 (I): C 175.690 175.690 176.534 -0.844 RESID 133 (I): CA 61.695 61.695 61.998 -0.303 RESID 133 (I): CB 38.553 38.553 39.120 -0.567 RESID 133 (I): H 8.054 8.054 8.106 -0.052 RESID 134 (D): N 121.852 121.852 119.988 1.864 RESID 134 (D): HA 4.573 4.573 4.391 0.182 RESID 134 (D): C 176.011 176.011 176.030 -0.019 RESID 134 (D): CA 54.346 54.346 54.365 -0.019 RESID 134 (D): CB 41.096 41.096 40.937 0.160 RESID 134 (D): H 8.254 8.254 8.211 0.043 RESID 135 (L): N 122.044 122.044 123.149 -1.105 RESID 135 (L): HA 4.225 4.225 3.287 0.938 RESID 135 (L): C 177.779 177.779 176.335 1.444 RESID 135 (L): CA 55.748 55.748 53.867 1.881 RESID 135 (L): CB 42.220 42.220 40.390 1.830 RESID 135 (L): H 8.052 8.052 8.322 -0.270 RESID 136 (K): N 119.589 119.589 121.067 -1.478 RESID 136 (K): HA 4.225 4.225 4.127 0.098 RESID 136 (K): C 177.024 177.024 176.315 0.709 RESID 136 (K): CA 57.161 57.161 57.342 -0.181 RESID 136 (K): CB 32.220 32.220 33.537 -1.317 RESID 136 (K): H 8.295 8.295 7.881 0.414 RESID 137 (T): N 112.003 112.003 109.065 2.938 RESID 137 (T): HA 4.189 4.189 4.659 -0.470 RESID 137 (T): C 174.914 174.914 173.748 1.166 RESID 137 (T): CA 62.152 62.152 61.131 1.021 RESID 137 (T): CB 69.513 69.513 70.953 -1.440 RESID 137 (T): H 7.787 7.787 7.955 -0.168 RESID 138 (G): N 109.975 109.975 108.206 1.769 RESID 138 (G): C 173.470 173.470 174.055 -0.585 RESID 138 (G): CA 45.370 45.370 44.515 0.855 RESID 138 (G): H 8.017 8.017 8.247 -0.230 RESID 139 (W): N 119.581 119.581 121.942 -2.361 RESID 139 (W): HA 4.634 4.634 4.765 -0.131 RESID 139 (W): C 175.349 175.349 175.808 -0.459 RESID 139 (W): CA 56.762 56.762 56.179 0.583 RESID 139 (W): CB 29.199 29.199 28.510 0.689 RESID 139 (W): H 7.787 7.787 8.494 -0.707 RESID 140 (F): N 119.509 119.509 116.671 2.838 RESID 140 (F): HA 4.675 4.675 4.835 -0.160 RESID 140 (F): C 174.658 174.658 175.539 -0.881 RESID 140 (F): CA 57.106 57.106 56.804 0.302 RESID 140 (F): CB 40.150 40.150 39.386 0.764 RESID 140 (F): H 7.871 7.871 7.469 0.402 RESID 141 (T): N 116.290 116.290 119.136 -2.846 RESID 141 (T): HA 4.323 4.323 3.610 0.713 RESID 141 (T): C 173.009 173.009 174.078 -1.069 RESID 141 (T): CA 61.830 61.830 62.636 -0.806 RESID 141 (T): CB 70.489 70.489 69.028 1.461 RESID 141 (T): H 8.380 8.380 7.503 0.877 RESID 142 (L): N 124.270 124.270 127.979 -3.709 RESID 142 (L): HA 4.519 4.519 4.211 0.308 RESID 142 (L): C 174.651 174.651 176.002 -1.351 RESID 142 (L): CA 53.847 53.847 53.585 0.262 RESID 142 (L): CB 44.418 44.418 40.951 3.467 RESID 142 (L): H 7.972 7.972 8.515 -0.543 RESID 143 (L): N 120.086 120.086 124.417 -4.331 RESID 143 (L): HA 4.666 4.666 4.945 -0.279 RESID 143 (L): C 176.553 176.553 176.491 0.062 RESID 143 (L): CA 52.236 52.236 53.223 -0.987 RESID 143 (L): CB 44.725 44.725 41.411 3.314 RESID 143 (L): H 8.330 8.330 8.585 -0.255 RESID 144 (Y): N 115.644 115.644 123.322 -7.678 RESID 144 (Y): HA 5.650 5.650 4.879 0.771 RESID 144 (Y): C 175.013 175.013 174.580 0.433 RESID 144 (Y): CA 57.301 57.301 56.216 1.085 RESID 144 (Y): CB 43.200 43.200 40.399 2.801 RESID 144 (Y): H 8.674 8.674 9.193 -0.519 RESID 145 (E): N 120.669 120.669 122.184 -1.515 RESID 145 (E): HA 4.835 4.835 4.472 0.363 RESID 145 (E): C 173.623 173.623 174.609 -0.986 RESID 145 (E): CA 54.810 54.810 54.540 0.270 RESID 145 (E): CB 35.923 35.923 33.309 2.614 RESID 145 (E): H 8.186 8.186 8.862 -0.676 RESID 146 (I): N 118.773 118.773 126.831 -8.058 RESID 146 (I): HA 5.069 5.069 4.974 0.095 RESID 146 (I): C 174.840 174.840 174.350 0.490 RESID 146 (I): CA 58.375 58.375 59.735 -1.360 RESID 146 (I): CB 42.256 42.256 39.818 2.438 RESID 146 (I): H 8.707 8.707 8.653 0.054 RESID 147 (R): N 120.594 120.594 128.125 -7.531 RESID 147 (R): HA 5.882 5.882 5.557 0.325 RESID 147 (R): C 172.997 172.997 174.374 -1.377 RESID 147 (R): CA 53.454 53.454 54.147 -0.693 RESID 147 (R): CB 34.273 34.273 32.295 1.978 RESID 147 (R): H 8.922 8.922 9.014 -0.092 RESID 148 (L): N 119.958 119.958 119.495 0.463 RESID 148 (L): HA 6.200 6.200 5.985 0.215 RESID 148 (L): C 175.544 175.544 174.808 0.736 RESID 148 (L): CA 54.601 54.601 53.031 1.570 RESID 148 (L): CB 46.908 46.908 46.474 0.434 RESID 148 (L): H 9.242 9.242 9.057 0.185 RESID 149 (K): N 116.000 116.000 115.491 0.509 RESID 149 (K): HA 4.945 4.945 4.680 0.265 RESID 149 (K): C 172.459 172.459 173.175 -0.716 RESID 149 (K): CA 54.828 54.828 54.551 0.277 RESID 149 (K): CB 32.809 32.809 33.840 -1.032 RESID 149 (K): H 8.399 8.399 8.731 -0.332 RESID 150 (P): HA 4.103 4.103 3.876 0.227 RESID 150 (P): C 178.630 178.630 178.278 0.352 RESID 150 (P): CA 61.651 61.651 61.649 0.002 RESID 150 (P): CB 31.521 31.521 31.987 -0.466 RESID 151 (E): N 125.100 125.100 120.959 4.141 RESID 151 (E): HA 3.580 3.580 3.870 -0.290 RESID 151 (E): C 176.912 176.912 177.029 -0.117 RESID 151 (E): CA 60.163 60.163 58.990 1.173 RESID 151 (E): CB 30.024 30.024 29.001 1.023 RESID 151 (E): H 8.865 8.865 8.585 0.280 RESID 152 (K): N 113.857 113.857 117.296 -3.439 RESID 152 (K): HA 4.150 4.150 4.334 -0.184 RESID 152 (K): C 176.530 176.530 175.576 0.954 RESID 152 (K): CA 56.088 56.088 55.555 0.533 RESID 152 (K): CB 31.681 31.681 32.216 -0.535 RESID 152 (K): H 8.356 8.356 8.079 0.277 RESID 153 (A): N 121.720 121.720 122.204 -0.484 RESID 153 (A): HA 4.252 4.252 4.485 -0.233 RESID 153 (A): C 177.098 177.098 176.999 0.099 RESID 153 (A): CA 51.651 51.651 51.194 0.457 RESID 153 (A): CB 20.289 20.289 20.064 0.226 RESID 153 (A): H 7.359 7.359 7.445 -0.086 RESID 154 (A): HA 4.171 4.171 4.156 0.015 RESID 154 (A): C 177.719 177.719 178.297 -0.578 RESID 154 (A): CA 53.285 53.285 53.306 -0.021 RESID 154 (A): CB 19.767 19.767 18.973 0.794 RESID 155 (E): N 115.658 115.658 117.735 -2.077 RESID 155 (E): HA 4.556 4.556 4.379 0.177 RESID 155 (E): C 174.857 174.857 174.926 -0.069 RESID 155 (E): CA 54.771 54.771 55.332 -0.561 RESID 155 (E): CB 32.247 32.247 30.778 1.469 RESID 155 (E): H 7.527 7.527 8.044 -0.517 RESID 156 (W): N 121.007 121.007 120.471 0.536 RESID 156 (W): HA 4.334 4.334 4.602 -0.268 RESID 156 (W): C 176.227 176.227 176.365 -0.138 RESID 156 (W): CA 56.986 56.986 56.850 0.136 RESID 156 (W): CB 31.064 31.064 30.867 0.197 RESID 156 (W): H 8.499 8.499 8.343 0.156 RESID 157 (E): N 123.107 123.107 122.838 0.269 RESID 157 (E): HA 4.689 4.689 4.614 0.075 RESID 157 (E): C 174.904 174.904 175.756 -0.852 RESID 157 (E): CA 55.797 55.797 55.637 0.160 RESID 157 (E): CB 31.671 31.671 31.478 0.193 RESID 157 (E): H 8.930 8.930 9.026 -0.096 RESID 158 (I): N 124.822 124.822 126.574 -1.752 RESID 158 (I): HA 4.972 4.972 4.327 0.645 RESID 158 (I): C 175.938 175.938 175.630 0.308 RESID 158 (I): CA 60.029 60.029 60.751 -0.722 RESID 158 (I): CB 39.652 39.652 38.305 1.347 RESID 158 (I): H 8.371 8.371 8.825 -0.454 RESID 159 (H): N 125.647 125.647 127.787 -2.140 RESID 159 (H): HA 4.750 4.750 4.908 -0.158 RESID 159 (H): C 173.704 173.704 173.714 -0.010 RESID 159 (H): CA 54.910 54.910 54.185 0.725 RESID 159 (H): CB 34.940 34.940 31.710 3.230 RESID 159 (H): H 9.326 9.326 9.383 -0.057 RESID 160 (F): N 124.930 124.930 126.374 -1.444 RESID 160 (F): HA 4.897 4.897 4.398 0.499 RESID 160 (F): C 174.606 174.606 175.609 -1.003 RESID 160 (F): CA 58.097 58.097 58.989 -0.892 RESID 160 (F): CB 39.192 39.192 40.062 -0.870 RESID 160 (F): H 9.207 9.207 9.158 0.049 RESID 161 (A): N 130.696 130.696 128.814 1.882 RESID 161 (A): HA 4.645 4.645 4.829 -0.184 RESID 161 (A): C 177.327 177.327 177.024 0.303 RESID 161 (A): CA 51.333 51.333 51.951 -0.618 RESID 161 (A): CB 19.696 19.696 20.509 -0.813 RESID 161 (A): H 8.371 8.371 8.289 0.082 RESID 162 (G): N 105.725 105.725 107.854 -2.129 RESID 162 (G): C 173.920 173.920 173.621 0.299 RESID 162 (G): CA 47.245 47.245 46.388 0.857 RESID 162 (G): H 6.059 6.059 7.735 -1.676 RESID 163 (Q): N 122.418 122.418 123.931 -1.513 RESID 163 (Q): HA 5.120 5.120 5.152 -0.032 RESID 163 (Q): C 176.832 176.832 175.546 1.286 RESID 163 (Q): CA 55.887 55.887 54.517 1.370 RESID 163 (Q): CB 30.063 30.063 28.469 1.594 RESID 163 (Q): H 9.029 9.029 8.749 0.280 RESID 164 (Q): N 119.220 119.220 119.671 -0.451 RESID 164 (Q): HA 4.373 4.373 4.667 -0.294 RESID 164 (Q): C 173.020 173.020 175.487 -2.467 RESID 164 (Q): CA 56.025 56.025 54.846 1.179 RESID 164 (Q): CB 30.868 30.868 30.105 0.763 RESID 164 (Q): H 7.746 7.746 7.700 0.046 RESID 165 (T): N 104.368 104.368 108.767 -4.399 RESID 165 (T): HA 3.264 3.264 3.765 -0.501 RESID 165 (T): C 171.726 171.726 172.352 -0.626 RESID 165 (T): CA 58.963 58.963 61.058 -2.095 RESID 165 (T): CB 66.777 66.777 68.156 -1.379 RESID 165 (T): H 7.716 7.716 8.400 -0.684 RESID 166 (E): N 113.260 113.260 118.520 -5.260 RESID 166 (E): HA 4.597 4.597 4.821 -0.224 RESID 166 (E): C 174.977 174.977 174.232 0.745 RESID 166 (E): CA 53.742 53.742 54.133 -0.391 RESID 166 (E): CB 33.177 33.177 32.913 0.264 RESID 166 (E): H 6.562 6.562 7.296 -0.734 RESID 167 (F): N 122.043 122.043 123.932 -1.889 RESID 167 (F): HA 4.545 4.545 4.980 -0.435 RESID 167 (F): C 172.620 172.620 173.935 -1.315 RESID 167 (F): CA 58.957 58.957 56.855 2.102 RESID 167 (F): CB 45.667 45.667 43.861 1.806 RESID 167 (F): H 9.385 9.385 8.987 0.398 RESID 168 (K): N 122.342 122.342 124.405 -2.063 RESID 168 (K): HA 5.667 5.667 5.587 0.080 RESID 168 (K): C 174.656 174.656 175.210 -0.554 RESID 168 (K): CA 54.701 54.701 53.652 1.049 RESID 168 (K): CB 35.338 35.338 35.213 0.125 RESID 168 (K): H 7.129 7.129 7.545 -0.416 RESID 169 (I): N 122.191 122.191 123.606 -1.415 RESID 169 (I): HA 4.334 4.334 4.301 0.033 RESID 169 (I): C 175.258 175.258 175.045 0.213 RESID 169 (I): CA 59.091 59.091 58.889 0.202 RESID 169 (I): CB 39.295 39.295 38.775 0.520 RESID 169 (I): H 8.978 8.978 8.930 0.048 RESID 170 (L): N 126.298 126.298 127.382 -1.084 RESID 170 (L): HA 4.647 4.647 4.734 -0.087 RESID 170 (L): C 176.979 176.979 177.509 -0.530 RESID 170 (L): CA 56.171 56.171 54.989 1.181 RESID 170 (L): CB 43.187 43.187 42.510 0.677 RESID 170 (L): H 8.647 8.647 8.811 -0.164 RESID 171 (S): N 112.997 112.997 116.673 -3.676 RESID 171 (S): HA 4.792 4.792 4.503 0.289 RESID 171 (S): C 172.975 172.975 173.128 -0.153 RESID 171 (S): CA 57.259 57.259 58.250 -0.991 RESID 171 (S): CB 62.829 62.829 62.438 0.391 RESID 171 (S): H 7.438 7.438 8.054 -0.616 RESID 172 (L): N 124.862 124.862 124.189 0.673 RESID 172 (L): HA 4.454 4.454 4.269 0.185 RESID 172 (L): C 175.166 175.166 175.580 -0.414 RESID 172 (L): CA 53.276 53.276 53.487 -0.211 RESID 172 (L): CB 45.925 45.925 45.483 0.442 RESID 172 (L): H 7.932 7.932 7.539 0.393 RESID 173 (H): N 120.512 120.512 120.813 -0.301 RESID 173 (H): HA 5.027 5.027 5.015 0.012 RESID 173 (H): C 173.227 173.227 172.763 0.464 RESID 173 (H): CA 53.512 53.512 52.470 1.042 RESID 173 (H): CB 30.896 30.896 31.227 -0.331 RESID 173 (H): H 8.350 8.350 8.224 0.126 RESID 174 (P): HA 4.194 4.194 4.307 -0.113 RESID 174 (P): C 178.280 178.280 177.336 0.944 RESID 174 (P): CA 63.005 63.005 63.429 -0.424 RESID 174 (P): CB 32.946 32.946 31.627 1.319 RESID 175 (G): N 109.449 109.449 114.040 -4.591 RESID 175 (G): C 173.983 173.983 173.695 0.288 RESID 175 (G): CA 46.309 46.309 44.956 1.353 RESID 175 (G): H 7.323 7.323 8.817 -1.494 RESID 176 (Q): N 116.806 116.806 118.052 -1.246 RESID 176 (Q): HA 4.564 4.564 4.751 -0.187 RESID 176 (Q): C 174.210 174.210 174.627 -0.417 RESID 176 (Q): CA 54.321 54.321 54.365 -0.044 RESID 176 (Q): CB 30.805 30.805 33.224 -2.419 RESID 176 (Q): H 7.122 7.122 7.655 -0.533 RESID 177 (K): N 123.628 123.628 123.594 0.034 RESID 177 (K): HA 4.989 4.989 4.625 0.364 RESID 177 (K): C 175.461 175.461 175.035 0.426 RESID 177 (K): CA 55.580 55.580 56.499 -0.919 RESID 177 (K): CB 33.369 33.369 34.291 -0.922 RESID 177 (K): H 8.679 8.679 9.430 -0.751 RESID 178 (Y): N 126.820 126.820 122.421 4.399 RESID 178 (Y): HA 5.084 5.084 4.975 0.109 RESID 178 (Y): C 174.883 174.883 174.536 0.347 RESID 178 (Y): CA 57.082 57.082 56.944 0.138 RESID 178 (Y): CB 41.952 41.952 42.435 -0.483 RESID 178 (Y): H 9.407 9.407 9.352 0.055 RESID 179 (L): N 119.285 119.285 122.418 -3.133 RESID 179 (L): HA 4.993 4.993 5.093 -0.100 RESID 179 (L): C 176.372 176.372 175.907 0.465 RESID 179 (L): CA 54.686 54.686 53.890 0.796 RESID 179 (L): CB 45.287 45.287 43.809 1.478 RESID 179 (L): H 8.457 8.457 9.034 -0.577 RESID 180 (V): N 119.136 119.136 115.535 3.601 RESID 180 (V): HA 5.167 5.167 5.343 -0.176 RESID 180 (V): C 175.007 175.007 174.137 0.870 RESID 180 (V): CA 60.829 60.829 59.102 1.727 RESID 180 (V): CB 35.132 35.132 35.935 -0.803 RESID 180 (V): H 8.442 8.442 9.146 -0.704 RESID 181 (Q): N 121.769 121.769 120.509 1.260 RESID 181 (Q): HA 4.365 4.365 4.671 -0.306 RESID 181 (Q): C 172.935 172.935 173.075 -0.140 RESID 181 (Q): CA 55.052 55.052 55.462 -0.410 RESID 181 (Q): CB 36.079 36.079 33.066 3.013 RESID 181 (Q): H 8.986 8.986 8.326 0.660 RESID 182 (V): N 116.946 116.946 123.046 -6.100 RESID 182 (V): HA 5.444 5.444 5.013 0.431 RESID 182 (V): C 172.842 172.842 174.553 -1.711 RESID 182 (V): CA 59.501 59.501 59.361 0.140 RESID 182 (V): CB 35.973 35.973 33.315 2.659 RESID 182 (V): H 8.425 8.425 8.433 -0.008 RESID 183 (R): N 122.701 122.701 125.892 -3.191 RESID 183 (R): HA 4.586 4.586 4.221 0.365 RESID 183 (R): C 173.613 173.613 173.998 -0.385 RESID 183 (R): CA 54.760 54.760 52.453 2.307 RESID 183 (R): CB 33.484 33.484 32.812 0.672 RESID 183 (R): H 8.853 8.853 8.873 -0.020 RESID 184 (C): N 113.995 113.995 117.883 -3.888 RESID 184 (C): HA 6.281 6.281 5.323 0.958 RESID 184 (C): C 172.060 172.060 173.580 -1.520 RESID 184 (C): CA 54.763 54.763 55.869 -1.106 RESID 184 (C): CB 34.453 34.453 32.102 2.350 RESID 184 (C): H 8.869 8.869 8.260 0.609 RESID 185 (K): N 119.231 119.231 121.005 -1.774 RESID 185 (K): HA 4.650 4.650 5.020 -0.370 RESID 185 (K): C 172.274 172.274 174.758 -2.484 RESID 185 (K): CA 53.192 53.192 53.933 -0.741 RESID 185 (K): CB 33.530 33.530 32.237 1.292 RESID 185 (K): H 8.680 8.680 8.509 0.171 RESID 186 (P): HA 4.874 4.874 4.632 0.242 RESID 186 (P): C 177.163 177.163 176.887 0.276 RESID 186 (P): CA 60.867 60.867 62.209 -1.342 RESID 186 (P): CB 31.041 31.041 32.752 -1.711 RESID 187 (D): N 121.615 121.615 117.215 4.400 RESID 187 (D): HA 4.571 4.571 4.365 0.206 RESID 187 (D): C 176.587 176.587 177.425 -0.838 RESID 187 (D): CA 56.898 56.898 55.591 1.307 RESID 187 (D): CB 40.161 40.161 40.816 -0.655 RESID 187 (D): H 8.377 8.377 8.690 -0.313 RESID 188 (H): N 115.767 115.767 116.497 -0.730 RESID 188 (H): HA 4.487 4.487 4.361 0.126 RESID 188 (H): C 174.877 174.877 175.350 -0.473 RESID 188 (H): CA 56.060 56.060 57.743 -1.683 RESID 188 (H): CB 29.064 29.064 30.340 -1.276 RESID 188 (H): H 8.020 8.020 8.428 -0.408 RESID 189 (G): N 108.492 108.492 103.488 5.004 RESID 189 (G): C 171.977 171.977 171.589 0.388 RESID 189 (G): CA 44.356 44.356 44.911 -0.555 RESID 189 (G): H 7.648 7.648 7.135 0.513 RESID 190 (Y): N 120.823 120.823 118.797 2.026 RESID 190 (Y): HA 4.589 4.589 4.902 -0.313 RESID 190 (Y): C 174.685 174.685 175.385 -0.700 RESID 190 (Y): CA 55.924 55.924 56.669 -0.745 RESID 190 (Y): CB 40.462 40.462 41.538 -1.075 RESID 190 (Y): H 8.265 8.265 7.631 0.634 RESID 191 (W): N 117.501 117.501 124.447 -6.946 RESID 191 (W): HA 4.399 4.399 4.709 -0.310 RESID 191 (W): C 178.522 178.522 174.964 3.558 RESID 191 (W): CA 57.620 57.620 56.725 0.895 RESID 191 (W): CB 30.530 30.530 29.745 0.785 RESID 191 (W): H 7.637 7.637 8.395 -0.758 RESID 192 (S): N 117.327 117.327 118.083 -0.756 RESID 192 (S): HA 4.314 4.314 4.413 -0.099 RESID 192 (S): C 173.924 173.924 173.768 0.156 RESID 192 (S): CA 57.840 57.840 58.047 -0.207 RESID 192 (S): CB 67.312 67.312 63.919 3.393 RESID 192 (S): H 9.755 9.755 8.526 1.229 RESID 193 (A): N 120.747 120.747 123.068 -2.321 RESID 193 (A): HA 4.134 4.134 4.708 -0.574 RESID 193 (A): C 178.311 178.311 175.287 3.024 RESID 193 (A): CA 52.387 52.387 51.998 0.389 RESID 193 (A): CB 18.821 18.821 20.187 -1.366 RESID 193 (A): H 8.824 8.824 7.821 1.003 RESID 194 (W): N 120.634 120.634 121.950 -1.316 RESID 194 (W): HA 4.314 4.314 4.830 -0.516 RESID 194 (W): C 177.944 177.944 176.465 1.479 RESID 194 (W): CA 57.825 57.825 56.300 1.526 RESID 194 (W): CB 29.702 29.702 29.525 0.177 RESID 194 (W): H 8.118 8.118 8.598 -0.480 RESID 195 (S): N 118.649 118.649 119.826 -1.177 RESID 195 (S): HA 4.372 4.372 4.502 -0.130 RESID 195 (S): C 170.132 170.132 174.044 -3.912 RESID 195 (S): CA 57.851 57.851 59.713 -1.862 RESID 195 (S): CB 62.213 62.213 61.328 0.885 RESID 195 (S): H 9.327 9.327 8.585 0.742 RESID 196 (P): HA 4.585 4.585 4.574 0.011 RESID 196 (P): C 178.242 178.242 174.910 3.332 RESID 196 (P): CA 63.403 63.403 62.578 0.825 RESID 196 (P): CB 31.405 31.405 32.798 -1.393 RESID 197 (A): N 127.219 127.219 122.287 4.932 RESID 197 (A): HA 4.680 4.680 4.439 0.241 RESID 197 (A): C 178.043 178.043 176.207 1.836 RESID 197 (A): CA 52.309 52.309 51.782 0.527 RESID 197 (A): CB 18.973 18.973 22.509 -3.535 RESID 197 (A): H 9.001 9.001 8.276 0.725 RESID 198 (T): N 118.178 118.178 118.952 -0.774 RESID 198 (T): HA 4.598 4.598 4.795 -0.197 RESID 198 (T): C 172.242 172.242 173.302 -1.060 RESID 198 (T): CA 61.440 61.440 61.257 0.183 RESID 198 (T): CB 70.945 70.945 70.465 0.480 RESID 198 (T): H 8.617 8.617 8.992 -0.375 RESID 199 (F): N 123.141 123.141 124.465 -1.324 RESID 199 (F): HA 5.867 5.867 5.115 0.752 RESID 199 (F): C 175.273 175.273 175.521 -0.248 RESID 199 (F): CA 55.877 55.877 57.801 -1.924 RESID 199 (F): CB 42.052 42.052 40.876 1.176 RESID 199 (F): H 8.419 8.419 8.831 -0.412 RESID 200 (I): N 118.251 118.251 121.448 -3.197 RESID 200 (I): HA 4.674 4.674 4.605 0.069 RESID 200 (I): C 171.732 171.732 173.436 -1.704 RESID 200 (I): CA 58.046 58.046 58.776 -0.730 RESID 200 (I): CB 41.631 41.631 42.680 -1.049 RESID 200 (I): H 8.940 8.940 9.258 -0.318 RESID 201 (Q): N 127.961 127.961 121.741 6.220 RESID 201 (Q): HA 4.592 4.592 4.878 -0.286 RESID 201 (Q): C 174.363 174.363 173.924 0.439 RESID 201 (Q): CA 54.484 54.484 54.522 -0.038 RESID 201 (Q): CB 29.320 29.320 32.086 -2.766 RESID 201 (Q): H 8.641 8.641 8.348 0.293 RESID 202 (I): N 129.177 129.177 122.291 6.886 RESID 202 (I): HA 4.406 4.406 4.485 -0.079 RESID 202 (I): C 175.609 175.609 174.936 0.673 RESID 202 (I): CA 56.023 56.023 57.132 -1.109 RESID 202 (I): CB 35.689 35.689 37.656 -1.967 RESID 202 (I): H 8.676 8.676 8.955 -0.279 RESID 203 (P): HA 4.578 4.578 4.588 -0.010 RESID 203 (P): CB 33.030 33.030 32.684 0.346 RESID 204 (S): N 115.204 115.204 116.257 -1.053 RESID 204 (S): HA 4.108 4.108 4.341 -0.233 RESID 204 (S): C 173.757 173.757 174.507 -0.750 RESID 204 (S): CA 60.355 60.355 60.641 -0.285 RESID 204 (S): CB 63.094 63.094 63.007 0.087 RESID 204 (S): H 7.914 7.914 8.698 -0.784 RESID 205 (D): N 118.737 118.737 118.341 0.396 RESID 205 (D): HA 4.659 4.659 4.625 0.034 RESID 205 (D): C 175.704 175.704 175.557 0.147 RESID 205 (D): CA 53.229 53.229 53.776 -0.548 RESID 205 (D): CB 40.152 40.152 40.240 -0.088 RESID 205 (D): H 8.244 8.244 8.146 0.098 RESID 206 (F): N 120.285 120.285 120.862 -0.577 RESID 206 (F): HA 4.411 4.411 4.452 -0.041 RESID 206 (F): C 174.781 174.781 174.593 0.188 RESID 206 (F): CA 58.706 58.706 59.804 -1.099 RESID 206 (F): CB 40.075 40.075 40.136 -0.061 RESID 206 (F): H 7.595 7.595 7.846 -0.251 RESID 207 (T): N 115.253 115.253 116.481 -1.228 RESID 207 (T): HA 4.294 4.294 4.582 -0.288 RESID 207 (T): C 173.714 173.714 172.980 0.734 RESID 207 (T): CA 61.742 61.742 61.166 0.576 RESID 207 (T): CB 70.070 70.070 70.173 -0.103 RESID 207 (T): H 7.812 7.812 7.416 0.396 RESID 208 (M): N 122.575 122.575 122.185 0.390 RESID 208 (M): HA 4.555 4.555 4.788 -0.233 RESID 208 (M): C 175.656 175.656 175.062 0.594 RESID 208 (M): CA 55.451 55.451 54.524 0.927 RESID 208 (M): CB 33.175 33.175 32.563 0.612 RESID 208 (M): H 8.391 8.391 8.545 -0.154 RESID 209 (N): N 120.351 120.351 125.015 -4.664 RESID 209 (N): HA 4.785 4.785 4.799 -0.014 RESID 209 (N): C 173.846 173.846 174.572 -0.726 RESID 209 (N): CA 53.341 53.341 53.433 -0.092 RESID 209 (N): CB 39.600 39.600 36.958 2.642 RESID 209 (N): H 8.442 8.442 8.839 -0.397 N HA C CA CB H RESID 100 (I): 10.088 0.096 1.953 -0.602 -0.809 0.612 RESID 101 (V): 4.446 -0.145 -0.111 0.603 0.108 0.420 RESID 102 (Q): 1.631 0.097 -0.540 0.241 -0.811 -0.209 RESID 103 (P): ----- 0.127 0.178 -1.530 1.410 ----- RESID 104 (D): -1.615 -0.160 -2.600 2.792 -2.225 -0.280 RESID 106 (P): ----- -0.329 -2.035 -0.395 -0.158 ----- RESID 107 (L): 0.794 -0.291 -0.084 0.767 1.476 -0.528 RESID 108 (E): -2.167 -0.157 0.080 -0.634 -0.206 -0.168 RESID 109 (L): -0.456 0.390 0.305 1.272 0.261 0.186 RESID 110 (A): 0.509 0.114 0.048 0.018 1.308 0.503 RESID 111 (V): -7.811 0.444 -0.879 -1.668 2.333 -0.059 RESID 112 (E): -5.756 -0.043 -0.074 1.017 0.719 -0.202 RESID 113 (V): -1.536 0.462 0.271 -0.357 -0.901 0.449 RESID 114 (K): -0.132 -0.128 -0.172 -0.404 -1.070 0.016 RESID 115 (Q): -2.705 0.093 -1.029 -0.802 0.380 0.052 RESID 116 (P): ----- -0.063 0.431 -0.247 -0.339 ----- RESID 117 (E): -0.694 -0.048 0.215 -0.051 -0.299 0.166 RESID 118 (D): -0.483 -0.168 -0.709 0.128 -0.897 0.274 RESID 119 (R): -4.562 0.022 -0.203 0.176 -0.440 -0.212 RESID 120 (K): -1.575 0.031 -1.916 -0.327 -0.562 -0.242 RESID 121 (P): ----- 0.324 -0.503 -0.264 1.214 ----- RESID 122 (Y): -7.667 -0.134 -0.588 -0.049 -0.554 -0.285 RESID 123 (L): -1.640 0.336 -1.258 -0.674 0.691 0.339 RESID 124 (W): -1.530 0.184 -0.576 0.616 0.785 0.411 RESID 125 (I): -0.643 0.163 -0.913 0.002 1.264 -0.421 RESID 126 (K): -2.915 -0.161 -0.709 1.085 0.448 0.020 RESID 127 (W): -7.529 -0.531 -1.654 2.571 -2.055 0.410 RESID 128 (S): -3.317 0.210 -1.745 0.240 -1.517 -0.221 RESID 129 (P): ----- 0.141 ----- ----- ----- ----- RESID 130 (P): ----- 0.058 -0.870 -0.696 -0.188 ----- RESID 131 (T): 0.138 -0.048 -0.378 0.527 0.083 -0.099 RESID 132 (L): 4.156 0.373 0.034 -0.540 2.096 -0.376 RESID 133 (I): 2.868 -0.246 -0.844 -0.303 -0.567 -0.052 RESID 134 (D): 1.864 0.182 -0.019 -0.019 0.160 0.043 RESID 135 (L): -1.105 0.938 1.444 1.881 1.830 -0.270 RESID 136 (K): -1.478 0.098 0.709 -0.181 -1.317 0.414 RESID 137 (T): 2.938 -0.470 1.166 1.021 -1.440 -0.168 RESID 138 (G): 1.769 ----- -0.585 0.855 ----- -0.230 RESID 139 (W): -2.361 -0.131 -0.459 0.583 0.689 -0.707 RESID 140 (F): 2.838 -0.160 -0.881 0.302 0.764 0.402 RESID 141 (T): -2.846 0.713 -1.069 -0.806 1.461 0.877 RESID 142 (L): -3.709 0.308 -1.351 0.262 3.467 -0.543 RESID 143 (L): -4.331 -0.279 0.062 -0.987 3.314 -0.255 RESID 144 (Y): -7.678 0.771 0.433 1.085 2.801 -0.519 RESID 145 (E): -1.515 0.363 -0.986 0.270 2.614 -0.676 RESID 146 (I): -8.058 0.095 0.490 -1.360 2.438 0.054 RESID 147 (R): -7.531 0.325 -1.377 -0.693 1.978 -0.092 RESID 148 (L): 0.463 0.215 0.736 1.570 0.434 0.185 RESID 149 (K): 0.509 0.265 -0.716 0.277 -1.032 -0.332 RESID 150 (P): ----- 0.227 0.352 0.002 -0.466 ----- RESID 151 (E): 4.141 -0.290 -0.117 1.173 1.023 0.280 RESID 152 (K): -3.439 -0.184 0.954 0.533 -0.535 0.277 RESID 153 (A): -0.484 -0.233 0.099 0.457 0.226 -0.086 RESID 154 (A): ----- 0.015 -0.578 -0.021 0.794 ----- RESID 155 (E): -2.077 0.177 -0.069 -0.561 1.469 -0.517 RESID 156 (W): 0.536 -0.268 -0.138 0.136 0.197 0.156 RESID 157 (E): 0.269 0.075 -0.852 0.160 0.193 -0.096 RESID 158 (I): -1.752 0.645 0.308 -0.722 1.347 -0.454 RESID 159 (H): -2.140 -0.158 -0.010 0.725 3.230 -0.057 RESID 160 (F): -1.444 0.499 -1.003 -0.892 -0.870 0.049 RESID 161 (A): 1.882 -0.184 0.303 -0.618 -0.813 0.082 RESID 162 (G): -2.129 ----- 0.299 0.857 ----- -1.676 RESID 163 (Q): -1.513 -0.032 1.286 1.370 1.594 0.280 RESID 164 (Q): -0.451 -0.294 -2.467 1.179 0.763 0.046 RESID 165 (T): -4.399 -0.501 -0.626 -2.095 -1.379 -0.684 RESID 166 (E): -5.260 -0.224 0.745 -0.391 0.264 -0.734 RESID 167 (F): -1.889 -0.435 -1.315 2.102 1.806 0.398 RESID 168 (K): -2.063 0.080 -0.554 1.049 0.125 -0.416 RESID 169 (I): -1.415 0.033 0.213 0.202 0.520 0.048 RESID 170 (L): -1.084 -0.087 -0.530 1.181 0.677 -0.164 RESID 171 (S): -3.676 0.289 -0.153 -0.991 0.391 -0.616 RESID 172 (L): 0.673 0.185 -0.414 -0.211 0.442 0.393 RESID 173 (H): -0.301 0.012 0.464 1.042 -0.331 0.126 RESID 174 (P): ----- -0.113 0.944 -0.424 1.319 ----- RESID 175 (G): -4.591 ----- 0.288 1.353 ----- -1.494 RESID 176 (Q): -1.246 -0.187 -0.417 -0.044 -2.419 -0.533 RESID 177 (K): 0.034 0.364 0.426 -0.919 -0.922 -0.751 RESID 178 (Y): 4.399 0.109 0.347 0.138 -0.483 0.055 RESID 179 (L): -3.133 -0.100 0.465 0.796 1.478 -0.577 RESID 180 (V): 3.601 -0.176 0.870 1.727 -0.803 -0.704 RESID 181 (Q): 1.260 -0.306 -0.140 -0.410 3.013 0.660 RESID 182 (V): -6.100 0.431 -1.711 0.140 2.659 -0.008 RESID 183 (R): -3.191 0.365 -0.385 2.307 0.672 -0.020 RESID 184 (C): -3.888 0.958 -1.520 -1.106 2.350 0.609 RESID 185 (K): -1.774 -0.370 -2.484 -0.741 1.292 0.171 RESID 186 (P): ----- 0.242 0.276 -1.342 -1.711 ----- RESID 187 (D): 4.400 0.206 -0.838 1.307 -0.655 -0.313 RESID 188 (H): -0.730 0.126 -0.473 -1.683 -1.276 -0.408 RESID 189 (G): 5.004 ----- 0.388 -0.555 ----- 0.513 RESID 190 (Y): 2.026 -0.313 -0.700 -0.745 -1.075 0.634 RESID 191 (W): -6.946 -0.310 3.558 0.895 0.785 -0.758 RESID 192 (S): -0.756 -0.099 0.156 -0.207 3.393 1.229 RESID 193 (A): -2.321 -0.574 3.024 0.389 -1.366 1.003 RESID 194 (W): -1.316 -0.516 1.479 1.526 0.177 -0.480 RESID 195 (S): -1.177 -0.130 -3.912 -1.862 0.885 0.742 RESID 196 (P): ----- 0.011 3.332 0.825 -1.393 ----- RESID 197 (A): 4.932 0.241 1.836 0.527 -3.535 0.725 RESID 198 (T): -0.774 -0.197 -1.060 0.183 0.480 -0.375 RESID 199 (F): -1.324 0.752 -0.248 -1.924 1.176 -0.412 RESID 200 (I): -3.197 0.069 -1.704 -0.730 -1.049 -0.318 RESID 201 (Q): 6.220 -0.286 0.439 -0.038 -2.766 0.293 RESID 202 (I): 6.886 -0.079 0.673 -1.109 -1.967 -0.279 RESID 203 (P): ----- -0.010 ----- ----- 0.346 ----- RESID 204 (S): -1.053 -0.233 -0.750 -0.285 0.087 -0.784 RESID 205 (D): 0.396 0.034 0.147 -0.548 -0.088 0.098 RESID 206 (F): -0.577 -0.041 0.188 -1.099 -0.061 -0.251 RESID 207 (T): -1.228 -0.288 0.734 0.576 -0.103 0.396 RESID 208 (M): 0.390 -0.233 0.594 0.927 0.612 -0.154 RESID 209 (N): -4.664 -0.014 -0.726 -0.092 2.642 -0.397 DATA CS_STAT_INFO N RMS: 3.510 ppm Count: 97 Average Difference: 1.018 +/- 3.377 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 114 Average Difference: -0.024 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 108 Average Difference: 0.198 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 108 Average Difference: -0.077 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 105 Average Difference: -0.293 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 97 Average Difference: 0.068 +/- 0.483 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.641 -0.017 RESID 99 (Y): C 174.994 174.994 176.043 -1.049 RESID 99 (Y): CA 57.524 57.524 58.428 -0.904 RESID 99 (Y): CB 38.543 38.543 39.706 -1.163 RESID 100 (I): N 124.242 124.242 115.659 8.583 RESID 100 (I): HA 4.058 4.058 3.729 0.329 RESID 100 (I): C 174.994 174.994 174.003 0.991 RESID 100 (I): CA 60.621 60.621 63.204 -2.583 RESID 100 (I): CB 38.685 38.685 37.233 1.452 RESID 100 (I): H 8.034 8.034 8.021 0.013 RESID 101 (V): N 123.770 123.770 121.111 2.659 RESID 101 (V): HA 4.024 4.024 4.309 -0.285 RESID 101 (V): C 174.457 174.457 174.862 -0.405 RESID 101 (V): CA 62.142 62.142 62.090 0.052 RESID 101 (V): CB 32.961 32.961 32.092 0.869 RESID 101 (V): H 7.858 7.858 7.746 0.112 RESID 102 (Q): N 124.937 124.937 127.097 -2.160 RESID 102 (Q): HA 4.859 4.859 4.699 0.160 RESID 102 (Q): C 173.189 173.189 173.642 -0.453 RESID 102 (Q): CA 52.458 52.458 52.457 0.001 RESID 102 (Q): CB 30.185 30.185 30.845 -0.660 RESID 102 (Q): H 8.269 8.269 8.168 0.101 RESID 103 (P): HA 4.533 4.533 4.504 0.029 RESID 103 (P): C 175.646 175.646 175.718 -0.072 RESID 103 (P): CA 62.290 62.290 62.921 -0.631 RESID 103 (P): CB 31.983 31.983 32.295 -0.312 RESID 104 (D): N 120.340 120.340 124.142 -3.802 RESID 104 (D): HA 4.851 4.851 4.852 -0.001 RESID 104 (D): C 171.565 171.565 174.832 -3.267 RESID 104 (D): CA 53.742 53.742 51.049 2.693 RESID 104 (D): CB 40.258 40.258 40.791 -0.533 RESID 104 (D): H 7.897 7.897 8.487 -0.590 RESID 106 (P): HA 4.332 4.332 4.624 -0.292 RESID 106 (P): C 174.091 174.091 176.546 -2.455 RESID 106 (P): CA 62.569 62.569 63.019 -0.450 RESID 106 (P): CB 32.391 32.391 31.682 0.709 RESID 107 (L): N 118.910 118.910 123.114 -4.204 RESID 107 (L): HA 4.642 4.642 4.603 0.039 RESID 107 (L): C 175.964 175.964 177.059 -1.095 RESID 107 (L): CA 53.919 53.919 53.355 0.564 RESID 107 (L): CB 46.315 46.315 42.307 4.008 RESID 107 (L): H 7.793 7.793 7.698 0.095 RESID 108 (E): N 113.307 113.307 114.288 -0.981 RESID 108 (E): HA 3.805 3.805 3.932 -0.127 RESID 108 (E): C 175.118 175.118 175.166 -0.048 RESID 108 (E): CA 56.418 56.418 57.028 -0.610 RESID 108 (E): CB 27.789 27.789 27.883 -0.094 RESID 108 (E): H 8.539 8.539 8.670 -0.131 RESID 109 (L): N 120.420 120.420 120.620 -0.200 RESID 109 (L): HA 4.903 4.903 4.382 0.521 RESID 109 (L): C 176.238 176.238 176.090 0.148 RESID 109 (L): CA 56.228 56.228 55.571 0.658 RESID 109 (L): CB 42.021 42.021 41.964 0.057 RESID 109 (L): H 8.053 8.053 7.773 0.280 RESID 110 (A): N 132.286 132.286 132.251 0.035 RESID 110 (A): HA 4.833 4.833 4.770 0.063 RESID 110 (A): C 175.560 175.560 175.321 0.239 RESID 110 (A): CA 51.152 51.152 51.113 0.039 RESID 110 (A): CB 21.788 21.788 20.667 1.121 RESID 110 (A): H 9.653 9.653 9.086 0.567 RESID 111 (V): N 116.305 116.305 125.388 -9.083 RESID 111 (V): HA 5.293 5.293 4.930 0.363 RESID 111 (V): C 174.459 174.459 175.447 -0.988 RESID 111 (V): CA 59.146 59.146 61.075 -1.929 RESID 111 (V): CB 35.256 35.256 33.934 1.322 RESID 111 (V): H 8.477 8.477 8.604 -0.127 RESID 112 (E): N 122.235 122.235 126.066 -3.831 RESID 112 (E): HA 4.659 4.659 4.751 -0.092 RESID 112 (E): C 174.581 174.581 174.253 0.328 RESID 112 (E): CA 55.224 55.224 53.913 1.311 RESID 112 (E): CB 34.744 34.744 33.437 1.307 RESID 112 (E): H 8.947 8.947 8.971 -0.024 RESID 113 (V): N 124.568 124.568 121.748 2.820 RESID 113 (V): HA 4.441 4.441 4.377 0.064 RESID 113 (V): C 175.480 175.480 174.892 0.588 RESID 113 (V): CA 62.281 62.281 61.084 1.197 RESID 113 (V): CB 31.565 31.565 33.347 -1.782 RESID 113 (V): H 9.044 9.044 8.626 0.418 RESID 114 (K): N 128.676 128.676 128.818 -0.142 RESID 114 (K): HA 4.403 4.403 4.583 -0.180 RESID 114 (K): C 174.547 174.547 174.744 -0.197 RESID 114 (K): CA 53.518 53.518 54.032 -0.514 RESID 114 (K): CB 32.995 32.995 33.748 -0.753 RESID 114 (K): H 8.788 8.788 9.013 -0.225 RESID 115 (Q): N 119.854 119.854 123.849 -3.995 RESID 115 (Q): HA 4.691 4.691 4.470 0.221 RESID 115 (Q): C 172.587 172.587 174.136 -1.549 RESID 115 (Q): CA 52.787 52.787 53.619 -0.832 RESID 115 (Q): CB 30.109 30.109 29.450 0.659 RESID 115 (Q): H 8.537 8.537 8.523 0.014 RESID 116 (P): HA 4.526 4.526 4.536 -0.010 RESID 116 (P): C 176.958 176.958 175.991 0.967 RESID 116 (P): CA 62.106 62.106 62.056 0.050 RESID 116 (P): CB 32.375 32.375 32.343 0.032 RESID 117 (E): N 119.774 119.774 121.639 -1.865 RESID 117 (E): HA 4.079 4.079 4.199 -0.120 RESID 117 (E): C 176.961 176.961 176.246 0.715 RESID 117 (E): CA 58.256 58.256 56.322 1.934 RESID 117 (E): CB 29.653 29.653 30.415 -0.762 RESID 117 (E): H 8.806 8.806 8.443 0.363 RESID 118 (D): N 116.513 116.513 118.299 -1.786 RESID 118 (D): HA 4.482 4.482 4.362 0.120 RESID 118 (D): C 175.271 175.271 175.475 -0.204 RESID 118 (D): CA 54.231 54.231 55.654 -1.423 RESID 118 (D): CB 40.460 40.460 40.467 -0.007 RESID 118 (D): H 8.449 8.449 8.672 -0.223 RESID 119 (R): N 115.342 115.342 117.900 -2.558 RESID 119 (R): HA 4.491 4.491 4.541 -0.050 RESID 119 (R): C 174.745 174.745 174.281 0.464 RESID 119 (R): CA 54.806 54.806 54.453 0.353 RESID 119 (R): CB 32.004 32.004 33.209 -1.205 RESID 119 (R): H 7.448 7.448 7.490 -0.042 RESID 120 (K): N 119.981 119.981 121.882 -1.901 RESID 120 (K): HA 4.489 4.489 4.391 0.098 RESID 120 (K): C 173.641 173.641 175.351 -1.710 RESID 120 (K): CA 54.621 54.621 54.026 0.594 RESID 120 (K): CB 31.611 31.611 32.039 -0.428 RESID 120 (K): H 7.982 7.982 8.408 -0.426 RESID 121 (P): HA 4.813 4.813 4.282 0.531 RESID 121 (P): C 174.901 174.901 175.378 -0.477 RESID 121 (P): CA 62.720 62.720 62.722 -0.002 RESID 121 (P): CB 33.066 33.066 31.968 1.098 RESID 122 (Y): N 111.573 111.573 116.785 -5.212 RESID 122 (Y): HA 5.134 5.134 5.329 -0.195 RESID 122 (Y): C 172.672 172.672 173.307 -0.635 RESID 122 (Y): CA 55.650 55.650 55.833 -0.183 RESID 122 (Y): CB 40.394 40.394 41.070 -0.676 RESID 122 (Y): H 8.287 8.287 8.469 -0.182 RESID 123 (L): N 120.288 120.288 121.804 -1.516 RESID 123 (L): HA 4.907 4.907 4.910 -0.003 RESID 123 (L): C 174.277 174.277 175.434 -1.157 RESID 123 (L): CA 53.789 53.789 54.314 -0.525 RESID 123 (L): CB 44.717 44.717 44.989 -0.272 RESID 123 (L): H 9.073 9.073 8.764 0.309 RESID 124 (W): N 130.187 130.187 131.240 -1.053 RESID 124 (W): HA 5.555 5.555 5.413 0.142 RESID 124 (W): C 173.810 173.810 174.397 -0.587 RESID 124 (W): CA 55.161 55.161 54.542 0.619 RESID 124 (W): CB 31.383 31.383 30.963 0.420 RESID 124 (W): H 9.628 9.628 9.568 0.060 RESID 125 (I): N 128.941 128.941 129.714 -0.773 RESID 125 (I): HA 4.814 4.814 4.688 0.126 RESID 125 (I): C 173.004 173.004 173.951 -0.947 RESID 125 (I): CA 60.152 60.152 60.226 -0.074 RESID 125 (I): CB 41.018 41.018 39.189 1.829 RESID 125 (I): H 8.867 8.867 9.437 -0.570 RESID 126 (K): N 124.705 124.705 127.490 -2.785 RESID 126 (K): HA 4.553 4.553 4.469 0.084 RESID 126 (K): C 173.764 173.764 174.222 -0.458 RESID 126 (K): CA 55.137 55.137 54.020 1.117 RESID 126 (K): CB 35.952 35.952 35.938 0.014 RESID 126 (K): H 8.789 8.789 8.842 -0.053 RESID 127 (W): N 118.127 118.127 124.243 -6.116 RESID 127 (W): HA 5.010 5.010 5.122 -0.112 RESID 127 (W): C 173.354 173.354 174.310 -0.956 RESID 127 (W): CA 57.079 57.079 54.492 2.587 RESID 127 (W): CB 29.480 29.480 31.413 -1.933 RESID 127 (W): H 7.408 7.408 7.147 0.261 RESID 128 (S): N 113.791 113.791 118.437 -4.646 RESID 128 (S): HA 5.137 5.137 4.758 0.379 RESID 128 (S): C 171.258 171.258 172.859 -1.601 RESID 128 (S): CA 55.299 55.299 56.519 -1.220 RESID 128 (S): CB 63.849 63.849 63.436 0.413 RESID 128 (S): H 8.972 8.972 8.750 0.222 RESID 129 (P): HA 4.953 4.953 4.613 0.340 RESID 130 (P): HA 4.515 4.515 4.316 0.199 RESID 130 (P): C 176.322 176.322 178.020 -1.698 RESID 130 (P): CA 62.668 62.668 63.461 -0.792 RESID 130 (P): CB 32.077 32.077 31.939 0.137 RESID 131 (T): N 113.844 113.844 115.370 -1.526 RESID 131 (T): HA 4.147 4.147 4.157 -0.010 RESID 131 (T): C 174.576 174.576 175.334 -0.758 RESID 131 (T): CA 62.833 62.833 65.307 -2.474 RESID 131 (T): CB 69.346 69.346 69.112 0.234 RESID 131 (T): H 8.128 8.128 8.568 -0.440 RESID 132 (L): N 125.831 125.831 121.716 4.115 RESID 132 (L): HA 4.432 4.432 4.553 -0.121 RESID 132 (L): C 176.794 176.794 175.967 0.827 RESID 132 (L): CA 54.799 54.799 54.110 0.689 RESID 132 (L): CB 42.344 42.344 42.480 -0.136 RESID 132 (L): H 8.336 8.336 7.903 0.433 RESID 133 (I): N 121.733 121.733 122.937 -1.204 RESID 133 (I): HA 4.070 4.070 4.060 0.010 RESID 133 (I): C 175.690 175.690 176.367 -0.677 RESID 133 (I): CA 61.695 61.695 62.833 -1.138 RESID 133 (I): CB 38.553 38.553 39.142 -0.589 RESID 133 (I): H 8.054 8.054 8.268 -0.214 RESID 134 (D): N 121.852 121.852 116.895 4.957 RESID 134 (D): HA 4.573 4.573 4.460 0.113 RESID 134 (D): C 176.011 176.011 175.875 0.136 RESID 134 (D): CA 54.346 54.346 54.953 -0.607 RESID 134 (D): CB 41.096 41.096 40.714 0.382 RESID 134 (D): H 8.254 8.254 8.513 -0.259 RESID 135 (L): N 122.044 122.044 120.568 1.476 RESID 135 (L): HA 4.225 4.225 4.552 -0.327 RESID 135 (L): C 177.779 177.779 177.374 0.405 RESID 135 (L): CA 55.748 55.748 54.402 1.346 RESID 135 (L): CB 42.220 42.220 42.258 -0.038 RESID 135 (L): H 8.052 8.052 8.040 0.012 RESID 136 (K): N 119.589 119.589 120.662 -1.073 RESID 136 (K): HA 4.225 4.225 4.276 -0.051 RESID 136 (K): C 177.024 177.024 177.257 -0.233 RESID 136 (K): CA 57.161 57.161 58.019 -0.858 RESID 136 (K): CB 32.220 32.220 32.644 -0.424 RESID 136 (K): H 8.295 8.295 7.788 0.507 RESID 137 (T): N 112.003 112.003 111.835 0.168 RESID 137 (T): HA 4.189 4.189 4.475 -0.286 RESID 137 (T): C 174.914 174.914 174.509 0.405 RESID 137 (T): CA 62.152 62.152 62.470 -0.318 RESID 137 (T): CB 69.513 69.513 68.102 1.411 RESID 137 (T): H 7.787 7.787 8.117 -0.330 RESID 138 (G): N 109.975 109.975 109.840 0.135 RESID 138 (G): C 173.470 173.470 172.600 0.870 RESID 138 (G): CA 45.370 45.370 45.097 0.273 RESID 138 (G): H 8.017 8.017 7.303 0.714 RESID 139 (W): N 119.581 119.581 118.910 0.671 RESID 139 (W): HA 4.634 4.634 4.869 -0.235 RESID 139 (W): C 175.349 175.349 175.321 0.028 RESID 139 (W): CA 56.762 56.762 55.188 1.574 RESID 139 (W): CB 29.199 29.199 30.110 -0.911 RESID 139 (W): H 7.787 7.787 8.108 -0.321 RESID 140 (F): N 119.509 119.509 123.602 -4.093 RESID 140 (F): HA 4.675 4.675 3.989 0.686 RESID 140 (F): C 174.658 174.658 174.777 -0.119 RESID 140 (F): CA 57.106 57.106 58.573 -1.467 RESID 140 (F): CB 40.150 40.150 38.878 1.272 RESID 140 (F): H 7.871 7.871 7.682 0.189 RESID 141 (T): N 116.290 116.290 122.560 -6.270 RESID 141 (T): HA 4.323 4.323 4.298 0.025 RESID 141 (T): C 173.009 173.009 173.123 -0.114 RESID 141 (T): CA 61.830 61.830 60.974 0.856 RESID 141 (T): CB 70.489 70.489 70.175 0.314 RESID 141 (T): H 8.380 8.380 7.678 0.702 RESID 142 (L): N 124.270 124.270 127.283 -3.013 RESID 142 (L): HA 4.519 4.519 4.201 0.318 RESID 142 (L): C 174.651 174.651 174.899 -0.248 RESID 142 (L): CA 53.847 53.847 53.844 0.003 RESID 142 (L): CB 44.418 44.418 42.740 1.678 RESID 142 (L): H 7.972 7.972 8.435 -0.463 RESID 143 (L): N 120.086 120.086 127.562 -7.476 RESID 143 (L): HA 4.666 4.666 4.663 0.003 RESID 143 (L): C 176.553 176.553 175.655 0.898 RESID 143 (L): CA 52.236 52.236 53.229 -0.993 RESID 143 (L): CB 44.725 44.725 42.213 2.512 RESID 143 (L): H 8.330 8.330 8.197 0.133 RESID 144 (Y): N 115.644 115.644 122.479 -6.835 RESID 144 (Y): HA 5.650 5.650 4.733 0.917 RESID 144 (Y): C 175.013 175.013 175.300 -0.287 RESID 144 (Y): CA 57.301 57.301 56.567 0.734 RESID 144 (Y): CB 43.200 43.200 40.807 2.393 RESID 144 (Y): H 8.674 8.674 8.792 -0.118 RESID 145 (E): N 120.669 120.669 119.812 0.857 RESID 145 (E): HA 4.835 4.835 4.676 0.159 RESID 145 (E): C 173.623 173.623 174.865 -1.242 RESID 145 (E): CA 54.810 54.810 54.941 -0.131 RESID 145 (E): CB 35.923 35.923 33.762 2.161 RESID 145 (E): H 8.186 8.186 8.324 -0.138 RESID 146 (I): N 118.773 118.773 124.273 -5.500 RESID 146 (I): HA 5.069 5.069 5.066 0.003 RESID 146 (I): C 174.840 174.840 174.552 0.288 RESID 146 (I): CA 58.375 58.375 59.645 -1.270 RESID 146 (I): CB 42.256 42.256 39.722 2.534 RESID 146 (I): H 8.707 8.707 8.945 -0.238 RESID 147 (R): N 120.594 120.594 128.870 -8.276 RESID 147 (R): HA 5.882 5.882 5.149 0.733 RESID 147 (R): C 172.997 172.997 174.434 -1.437 RESID 147 (R): CA 53.454 53.454 54.511 -1.058 RESID 147 (R): CB 34.273 34.273 31.232 3.041 RESID 147 (R): H 8.922 8.922 8.432 0.490 RESID 148 (L): N 119.958 119.958 123.506 -3.548 RESID 148 (L): HA 6.200 6.200 6.119 0.081 RESID 148 (L): C 175.544 175.544 174.866 0.678 RESID 148 (L): CA 54.601 54.601 52.252 2.349 RESID 148 (L): CB 46.908 46.908 46.450 0.458 RESID 148 (L): H 9.242 9.242 9.198 0.044 RESID 149 (K): N 116.000 116.000 115.539 0.461 RESID 149 (K): HA 4.945 4.945 4.760 0.185 RESID 149 (K): C 172.459 172.459 173.394 -0.935 RESID 149 (K): CA 54.828 54.828 54.588 0.240 RESID 149 (K): CB 32.809 32.809 33.635 -0.826 RESID 149 (K): H 8.399 8.399 8.382 0.017 RESID 150 (P): HA 4.103 4.103 4.379 -0.276 RESID 150 (P): C 178.630 178.630 178.044 0.586 RESID 150 (P): CA 61.651 61.651 61.653 -0.002 RESID 150 (P): CB 31.521 31.521 32.195 -0.674 RESID 151 (E): N 125.100 125.100 119.848 5.252 RESID 151 (E): HA 3.580 3.580 3.922 -0.342 RESID 151 (E): C 176.912 176.912 176.562 0.350 RESID 151 (E): CA 60.163 60.163 58.021 2.142 RESID 151 (E): CB 30.024 30.024 28.910 1.114 RESID 151 (E): H 8.865 8.865 8.253 0.612 RESID 152 (K): N 113.857 113.857 117.137 -3.280 RESID 152 (K): HA 4.150 4.150 4.339 -0.189 RESID 152 (K): C 176.530 176.530 175.351 1.179 RESID 152 (K): CA 56.088 56.088 55.331 0.757 RESID 152 (K): CB 31.681 31.681 31.811 -0.130 RESID 152 (K): H 8.356 8.356 7.953 0.403 RESID 153 (A): N 121.720 121.720 122.420 -0.700 RESID 153 (A): HA 4.252 4.252 4.456 -0.204 RESID 153 (A): C 177.098 177.098 176.408 0.690 RESID 153 (A): CA 51.651 51.651 50.611 1.040 RESID 153 (A): CB 20.289 20.289 20.092 0.197 RESID 153 (A): H 7.359 7.359 7.654 -0.294 RESID 154 (A): HA 4.171 4.171 4.155 0.016 RESID 154 (A): C 177.719 177.719 177.992 -0.273 RESID 154 (A): CA 53.285 53.285 53.172 0.113 RESID 154 (A): CB 19.767 19.767 18.903 0.864 RESID 155 (E): N 115.658 115.658 118.733 -3.075 RESID 155 (E): HA 4.556 4.556 4.378 0.178 RESID 155 (E): C 174.857 174.857 175.044 -0.187 RESID 155 (E): CA 54.771 54.771 55.312 -0.541 RESID 155 (E): CB 32.247 32.247 30.349 1.898 RESID 155 (E): H 7.527 7.527 8.111 -0.584 RESID 156 (W): N 121.007 121.007 124.140 -3.133 RESID 156 (W): HA 4.334 4.334 4.414 -0.080 RESID 156 (W): C 176.227 176.227 176.273 -0.046 RESID 156 (W): CA 56.986 56.986 57.587 -0.601 RESID 156 (W): CB 31.064 31.064 30.199 0.865 RESID 156 (W): H 8.499 8.499 8.562 -0.063 RESID 157 (E): N 123.107 123.107 123.553 -0.446 RESID 157 (E): HA 4.689 4.689 4.707 -0.018 RESID 157 (E): C 174.904 174.904 175.151 -0.247 RESID 157 (E): CA 55.797 55.797 54.909 0.888 RESID 157 (E): CB 31.671 31.671 31.370 0.300 RESID 157 (E): H 8.930 8.930 8.791 0.139 RESID 158 (I): N 124.822 124.822 127.436 -2.614 RESID 158 (I): HA 4.972 4.972 4.430 0.542 RESID 158 (I): C 175.938 175.938 175.785 0.153 RESID 158 (I): CA 60.029 60.029 60.572 -0.542 RESID 158 (I): CB 39.652 39.652 38.890 0.762 RESID 158 (I): H 8.371 8.371 8.730 -0.359 RESID 159 (H): N 125.647 125.647 126.258 -0.611 RESID 159 (H): HA 4.750 4.750 4.912 -0.162 RESID 159 (H): C 173.704 173.704 173.535 0.169 RESID 159 (H): CA 54.910 54.910 54.331 0.578 RESID 159 (H): CB 34.940 34.940 33.081 1.859 RESID 159 (H): H 9.326 9.326 9.199 0.127 RESID 160 (F): N 124.930 124.930 126.452 -1.522 RESID 160 (F): HA 4.897 4.897 4.633 0.264 RESID 160 (F): C 174.606 174.606 175.501 -0.895 RESID 160 (F): CA 58.097 58.097 57.383 0.715 RESID 160 (F): CB 39.192 39.192 39.394 -0.202 RESID 160 (F): H 9.207 9.207 9.035 0.172 RESID 161 (A): N 130.696 130.696 129.119 1.577 RESID 161 (A): HA 4.645 4.645 4.531 0.114 RESID 161 (A): C 177.327 177.327 177.812 -0.485 RESID 161 (A): CA 51.333 51.333 53.028 -1.695 RESID 161 (A): CB 19.696 19.696 19.862 -0.166 RESID 161 (A): H 8.371 8.371 8.013 0.358 RESID 162 (G): N 105.725 105.725 107.913 -2.188 RESID 162 (G): C 173.920 173.920 175.040 -1.120 RESID 162 (G): CA 47.245 47.245 44.830 2.415 RESID 162 (G): H 6.059 6.059 7.741 -1.682 RESID 163 (Q): N 122.418 122.418 121.414 1.004 RESID 163 (Q): HA 5.120 5.120 4.076 1.044 RESID 163 (Q): C 176.832 176.832 175.265 1.567 RESID 163 (Q): CA 55.887 55.887 58.799 -2.912 RESID 163 (Q): CB 30.063 30.063 27.796 2.267 RESID 163 (Q): H 9.029 9.029 8.680 0.349 RESID 164 (Q): N 119.220 119.220 119.802 -0.582 RESID 164 (Q): HA 4.373 4.373 4.244 0.129 RESID 164 (Q): C 173.020 173.020 175.704 -2.684 RESID 164 (Q): CA 56.025 56.025 56.551 -0.526 RESID 164 (Q): CB 30.868 30.868 29.108 1.760 RESID 164 (Q): H 7.746 7.746 8.132 -0.386 RESID 165 (T): N 104.368 104.368 109.356 -4.988 RESID 165 (T): HA 3.264 3.264 3.975 -0.711 RESID 165 (T): C 171.726 171.726 172.841 -1.115 RESID 165 (T): CA 58.963 58.963 59.464 -0.501 RESID 165 (T): CB 66.777 66.777 68.348 -1.571 RESID 165 (T): H 7.716 7.716 8.171 -0.455 RESID 166 (E): N 113.260 113.260 118.652 -5.392 RESID 166 (E): HA 4.597 4.597 4.688 -0.091 RESID 166 (E): C 174.977 174.977 174.622 0.355 RESID 166 (E): CA 53.742 53.742 54.238 -0.496 RESID 166 (E): CB 33.177 33.177 33.024 0.153 RESID 166 (E): H 6.562 6.562 7.414 -0.852 RESID 167 (F): N 122.043 122.043 123.415 -1.372 RESID 167 (F): HA 4.545 4.545 5.003 -0.458 RESID 167 (F): C 172.620 172.620 173.582 -0.962 RESID 167 (F): CA 58.957 58.957 57.062 1.895 RESID 167 (F): CB 45.667 45.667 44.337 1.331 RESID 167 (F): H 9.385 9.385 9.163 0.222 RESID 168 (K): N 122.342 122.342 123.819 -1.477 RESID 168 (K): HA 5.667 5.667 5.671 -0.004 RESID 168 (K): C 174.656 174.656 175.511 -0.855 RESID 168 (K): CA 54.701 54.701 54.453 0.248 RESID 168 (K): CB 35.338 35.338 35.245 0.094 RESID 168 (K): H 7.129 7.129 7.777 -0.648 RESID 169 (I): N 122.191 122.191 123.990 -1.799 RESID 169 (I): HA 4.334 4.334 4.296 0.038 RESID 169 (I): C 175.258 175.258 175.611 -0.353 RESID 169 (I): CA 59.091 59.091 59.009 0.082 RESID 169 (I): CB 39.295 39.295 38.625 0.670 RESID 169 (I): H 8.978 8.978 8.914 0.064 RESID 170 (L): N 126.298 126.298 126.735 -0.437 RESID 170 (L): HA 4.647 4.647 4.571 0.076 RESID 170 (L): C 176.979 176.979 177.908 -0.929 RESID 170 (L): CA 56.171 56.171 55.830 0.341 RESID 170 (L): CB 43.187 43.187 42.825 0.362 RESID 170 (L): H 8.647 8.647 8.542 0.105 RESID 171 (S): N 112.997 112.997 115.775 -2.778 RESID 171 (S): HA 4.792 4.792 4.511 0.281 RESID 171 (S): C 172.975 172.975 173.981 -1.006 RESID 171 (S): CA 57.259 57.259 58.356 -1.097 RESID 171 (S): CB 62.829 62.829 61.930 0.899 RESID 171 (S): H 7.438 7.438 7.974 -0.536 RESID 172 (L): N 124.862 124.862 126.108 -1.246 RESID 172 (L): HA 4.454 4.454 4.614 -0.160 RESID 172 (L): C 175.166 175.166 175.517 -0.351 RESID 172 (L): CA 53.276 53.276 53.569 -0.293 RESID 172 (L): CB 45.925 45.925 45.794 0.131 RESID 172 (L): H 7.932 7.932 7.846 0.086 RESID 173 (H): N 120.512 120.512 119.120 1.392 RESID 173 (H): HA 5.027 5.027 5.009 0.018 RESID 173 (H): C 173.227 173.227 172.594 0.633 RESID 173 (H): CA 53.512 53.512 52.874 0.638 RESID 173 (H): CB 30.896 30.896 32.721 -1.825 RESID 173 (H): H 8.350 8.350 8.346 0.004 RESID 174 (P): HA 4.194 4.194 4.469 -0.275 RESID 174 (P): C 178.280 178.280 177.121 1.159 RESID 174 (P): CA 63.005 63.005 63.025 -0.020 RESID 174 (P): CB 32.946 32.946 31.853 1.093 RESID 175 (G): N 109.449 109.449 114.102 -4.653 RESID 175 (G): C 173.983 173.983 173.559 0.424 RESID 175 (G): CA 46.309 46.309 45.259 1.050 RESID 175 (G): H 7.323 7.323 8.542 -1.219 RESID 176 (Q): N 116.806 116.806 118.547 -1.741 RESID 176 (Q): HA 4.564 4.564 4.592 -0.028 RESID 176 (Q): C 174.210 174.210 174.075 0.135 RESID 176 (Q): CA 54.321 54.321 54.276 0.045 RESID 176 (Q): CB 30.805 30.805 32.691 -1.886 RESID 176 (Q): H 7.122 7.122 7.600 -0.478 RESID 177 (K): N 123.628 123.628 125.610 -1.982 RESID 177 (K): HA 4.989 4.989 4.816 0.173 RESID 177 (K): C 175.461 175.461 175.037 0.424 RESID 177 (K): CA 55.580 55.580 56.058 -0.478 RESID 177 (K): CB 33.369 33.369 33.833 -0.464 RESID 177 (K): H 8.679 8.679 8.654 0.025 RESID 178 (Y): N 126.820 126.820 124.354 2.466 RESID 178 (Y): HA 5.084 5.084 5.029 0.055 RESID 178 (Y): C 174.883 174.883 174.593 0.290 RESID 178 (Y): CA 57.082 57.082 56.755 0.327 RESID 178 (Y): CB 41.952 41.952 41.948 0.004 RESID 178 (Y): H 9.407 9.407 9.365 0.042 RESID 179 (L): N 119.285 119.285 124.526 -5.241 RESID 179 (L): HA 4.993 4.993 4.916 0.077 RESID 179 (L): C 176.372 176.372 175.733 0.639 RESID 179 (L): CA 54.686 54.686 54.175 0.511 RESID 179 (L): CB 45.287 45.287 42.897 2.390 RESID 179 (L): H 8.457 8.457 9.086 -0.629 RESID 180 (V): N 119.136 119.136 118.940 0.196 RESID 180 (V): HA 5.167 5.167 5.110 0.057 RESID 180 (V): C 175.007 175.007 174.523 0.484 RESID 180 (V): CA 60.829 60.829 59.026 1.803 RESID 180 (V): CB 35.132 35.132 34.776 0.356 RESID 180 (V): H 8.442 8.442 9.183 -0.741 RESID 181 (Q): N 121.769 121.769 122.188 -0.419 RESID 181 (Q): HA 4.365 4.365 5.316 -0.951 RESID 181 (Q): C 172.935 172.935 173.859 -0.924 RESID 181 (Q): CA 55.052 55.052 54.294 0.758 RESID 181 (Q): CB 36.079 36.079 33.365 2.714 RESID 181 (Q): H 8.986 8.986 8.419 0.567 RESID 182 (V): N 116.946 116.946 121.196 -4.250 RESID 182 (V): HA 5.444 5.444 5.226 0.218 RESID 182 (V): C 172.842 172.842 174.119 -1.277 RESID 182 (V): CA 59.501 59.501 59.154 0.347 RESID 182 (V): CB 35.973 35.973 35.199 0.774 RESID 182 (V): H 8.425 8.425 8.459 -0.034 RESID 183 (R): N 122.701 122.701 124.328 -1.627 RESID 183 (R): HA 4.586 4.586 4.634 -0.048 RESID 183 (R): C 173.613 173.613 173.158 0.455 RESID 183 (R): CA 54.760 54.760 54.750 0.010 RESID 183 (R): CB 33.484 33.484 32.454 1.030 RESID 183 (R): H 8.853 8.853 8.164 0.689 RESID 184 (C): N 113.995 113.995 117.780 -3.785 RESID 184 (C): HA 6.281 6.281 4.677 1.604 RESID 184 (C): C 172.060 172.060 173.809 -1.749 RESID 184 (C): CA 54.763 54.763 55.375 -0.612 RESID 184 (C): CB 34.453 34.453 31.552 2.901 RESID 184 (C): H 8.869 8.869 8.413 0.456 RESID 185 (K): N 119.231 119.231 118.333 0.898 RESID 185 (K): HA 4.650 4.650 4.688 -0.038 RESID 185 (K): C 172.274 172.274 173.942 -1.668 RESID 185 (K): CA 53.192 53.192 53.940 -0.748 RESID 185 (K): CB 33.530 33.530 32.574 0.956 RESID 185 (K): H 8.680 8.680 8.099 0.581 RESID 186 (P): HA 4.874 4.874 4.568 0.306 RESID 186 (P): C 177.163 177.163 176.986 0.177 RESID 186 (P): CA 60.867 60.867 61.644 -0.777 RESID 186 (P): CB 31.041 31.041 32.915 -1.874 RESID 187 (D): N 121.615 121.615 116.801 4.814 RESID 187 (D): HA 4.571 4.571 4.112 0.459 RESID 187 (D): C 176.587 176.587 176.226 0.361 RESID 187 (D): CA 56.898 56.898 55.286 1.612 RESID 187 (D): CB 40.161 40.161 39.721 0.440 RESID 187 (D): H 8.377 8.377 8.433 -0.056 RESID 188 (H): N 115.767 115.767 118.013 -2.246 RESID 188 (H): HA 4.487 4.487 4.371 0.116 RESID 188 (H): C 174.877 174.877 174.936 -0.059 RESID 188 (H): CA 56.060 56.060 56.788 -0.728 RESID 188 (H): CB 29.064 29.064 30.480 -1.417 RESID 188 (H): H 8.020 8.020 7.500 0.520 RESID 189 (G): N 108.492 108.492 103.501 4.991 RESID 189 (G): C 171.977 171.977 171.505 0.472 RESID 189 (G): CA 44.356 44.356 45.008 -0.652 RESID 189 (G): H 7.648 7.648 7.123 0.525 RESID 190 (Y): N 120.823 120.823 119.559 1.264 RESID 190 (Y): HA 4.589 4.589 4.981 -0.392 RESID 190 (Y): C 174.685 174.685 176.398 -1.713 RESID 190 (Y): CA 55.924 55.924 56.437 -0.513 RESID 190 (Y): CB 40.462 40.462 40.936 -0.474 RESID 190 (Y): H 8.265 8.265 8.460 -0.195 RESID 191 (W): N 117.501 117.501 124.734 -7.233 RESID 191 (W): HA 4.399 4.399 4.640 -0.241 RESID 191 (W): C 178.522 178.522 175.416 3.106 RESID 191 (W): CA 57.620 57.620 57.055 0.565 RESID 191 (W): CB 30.530 30.530 29.613 0.916 RESID 191 (W): H 7.637 7.637 8.702 -1.065 RESID 192 (S): N 117.327 117.327 116.795 0.532 RESID 192 (S): HA 4.314 4.314 4.423 -0.109 RESID 192 (S): C 173.924 173.924 174.190 -0.266 RESID 192 (S): CA 57.840 57.840 58.343 -0.503 RESID 192 (S): CB 67.312 67.312 64.405 2.907 RESID 192 (S): H 9.755 9.755 8.603 1.152 RESID 193 (A): N 120.747 120.747 122.740 -1.993 RESID 193 (A): HA 4.134 4.134 4.746 -0.612 RESID 193 (A): C 178.311 178.311 174.873 3.438 RESID 193 (A): CA 52.387 52.387 52.159 0.228 RESID 193 (A): CB 18.821 18.821 19.836 -1.015 RESID 193 (A): H 8.824 8.824 7.798 1.026 RESID 194 (W): N 120.634 120.634 118.995 1.639 RESID 194 (W): HA 4.314 4.314 5.065 -0.751 RESID 194 (W): C 177.944 177.944 175.772 2.172 RESID 194 (W): CA 57.825 57.825 57.358 0.467 RESID 194 (W): CB 29.702 29.702 31.698 -1.996 RESID 194 (W): H 8.118 8.118 8.193 -0.075 RESID 195 (S): N 118.649 118.649 113.931 4.718 RESID 195 (S): HA 4.372 4.372 4.584 -0.212 RESID 195 (S): C 170.132 170.132 172.421 -2.289 RESID 195 (S): CA 57.851 57.851 59.038 -1.187 RESID 195 (S): CB 62.213 62.213 62.852 -0.639 RESID 195 (S): H 9.327 9.327 8.419 0.908 RESID 196 (P): HA 4.585 4.585 4.539 0.046 RESID 196 (P): C 178.242 178.242 175.010 3.232 RESID 196 (P): CA 63.403 63.403 62.270 1.133 RESID 196 (P): CB 31.405 31.405 30.439 0.966 RESID 197 (A): N 127.219 127.219 127.385 -0.166 RESID 197 (A): HA 4.680 4.680 4.572 0.108 RESID 197 (A): C 178.043 178.043 176.886 1.157 RESID 197 (A): CA 52.309 52.309 50.976 1.333 RESID 197 (A): CB 18.973 18.973 19.459 -0.486 RESID 197 (A): H 9.001 9.001 7.954 1.047 RESID 198 (T): N 118.178 118.178 121.658 -3.480 RESID 198 (T): HA 4.598 4.598 4.631 -0.033 RESID 198 (T): C 172.242 172.242 173.354 -1.112 RESID 198 (T): CA 61.440 61.440 61.901 -0.461 RESID 198 (T): CB 70.945 70.945 69.906 1.039 RESID 198 (T): H 8.617 8.617 8.926 -0.309 RESID 199 (F): N 123.141 123.141 126.794 -3.653 RESID 199 (F): HA 5.867 5.867 4.986 0.881 RESID 199 (F): C 175.273 175.273 175.901 -0.628 RESID 199 (F): CA 55.877 55.877 58.093 -2.216 RESID 199 (F): CB 42.052 42.052 39.805 2.247 RESID 199 (F): H 8.419 8.419 9.062 -0.643 RESID 200 (I): N 118.251 118.251 125.251 -7.000 RESID 200 (I): HA 4.674 4.674 4.614 0.060 RESID 200 (I): C 171.732 171.732 174.203 -2.471 RESID 200 (I): CA 58.046 58.046 59.082 -1.036 RESID 200 (I): CB 41.631 41.631 42.306 -0.675 RESID 200 (I): H 8.940 8.940 9.355 -0.415 RESID 201 (Q): N 127.961 127.961 128.064 -0.103 RESID 201 (Q): HA 4.592 4.592 4.752 -0.160 RESID 201 (Q): C 174.363 174.363 175.592 -1.229 RESID 201 (Q): CA 54.484 54.484 54.391 0.093 RESID 201 (Q): CB 29.320 29.320 29.263 0.057 RESID 201 (Q): H 8.641 8.641 8.618 0.023 RESID 202 (I): N 129.177 129.177 127.551 1.626 RESID 202 (I): HA 4.406 4.406 4.401 0.005 RESID 202 (I): C 175.609 175.609 174.671 0.938 RESID 202 (I): CA 56.023 56.023 57.299 -1.276 RESID 202 (I): CB 35.689 35.689 37.365 -1.677 RESID 202 (I): H 8.676 8.676 8.889 -0.213 RESID 203 (P): HA 4.578 4.578 4.499 0.079 RESID 203 (P): CB 33.030 33.030 32.470 0.560 RESID 204 (S): N 115.204 115.204 115.716 -0.512 RESID 204 (S): HA 4.108 4.108 4.227 -0.119 RESID 204 (S): C 173.757 173.757 174.124 -0.367 RESID 204 (S): CA 60.355 60.355 60.175 0.180 RESID 204 (S): CB 63.094 63.094 63.378 -0.284 RESID 204 (S): H 7.914 7.914 8.773 -0.859 RESID 205 (D): N 118.737 118.737 117.772 0.965 RESID 205 (D): HA 4.659 4.659 4.587 0.072 RESID 205 (D): C 175.704 175.704 176.185 -0.481 RESID 205 (D): CA 53.229 53.229 53.926 -0.697 RESID 205 (D): CB 40.152 40.152 40.062 0.090 RESID 205 (D): H 8.244 8.244 7.918 0.326 RESID 206 (F): N 120.285 120.285 121.917 -1.632 RESID 206 (F): HA 4.411 4.411 4.131 0.280 RESID 206 (F): C 174.781 174.781 174.935 -0.154 RESID 206 (F): CA 58.706 58.706 61.133 -2.427 RESID 206 (F): CB 40.075 40.075 39.594 0.481 RESID 206 (F): H 7.595 7.595 7.600 -0.005 RESID 207 (T): N 115.253 115.253 111.960 3.293 RESID 207 (T): HA 4.294 4.294 4.187 0.107 RESID 207 (T): C 173.714 173.714 173.940 -0.226 RESID 207 (T): CA 61.742 61.742 63.414 -1.672 RESID 207 (T): CB 70.070 70.070 69.438 0.632 RESID 207 (T): H 7.812 7.812 8.149 -0.337 RESID 208 (M): N 122.575 122.575 121.873 0.702 RESID 208 (M): HA 4.555 4.555 4.277 0.278 RESID 208 (M): C 175.656 175.656 176.241 -0.585 RESID 208 (M): CA 55.451 55.451 57.951 -2.500 RESID 208 (M): CB 33.175 33.175 33.115 0.060 RESID 208 (M): H 8.391 8.391 8.521 -0.130 RESID 209 (N): N 120.351 120.351 113.286 7.065 RESID 209 (N): HA 4.785 4.785 4.688 0.097 RESID 209 (N): C 173.846 173.846 172.953 0.893 RESID 209 (N): CA 53.341 53.341 52.378 0.963 RESID 209 (N): CB 39.600 39.600 39.774 -0.174 RESID 209 (N): H 8.442 8.442 7.653 0.789 N HA C CA CB H RESID 100 (I): 8.583 0.329 0.991 -2.583 1.452 0.013 RESID 101 (V): 2.659 -0.285 -0.405 0.052 0.869 0.112 RESID 102 (Q): -2.160 0.160 -0.453 0.001 -0.660 0.101 RESID 103 (P): ----- 0.029 -0.072 -0.631 -0.312 ----- RESID 104 (D): -3.802 -0.001 -3.267 2.693 -0.533 -0.590 RESID 106 (P): ----- -0.292 -2.455 -0.450 0.709 ----- RESID 107 (L): -4.204 0.039 -1.095 0.564 4.008 0.095 RESID 108 (E): -0.981 -0.127 -0.048 -0.610 -0.094 -0.131 RESID 109 (L): -0.200 0.521 0.148 0.658 0.057 0.280 RESID 110 (A): 0.035 0.063 0.239 0.039 1.121 0.567 RESID 111 (V): -9.083 0.363 -0.988 -1.929 1.322 -0.127 RESID 112 (E): -3.831 -0.092 0.328 1.311 1.307 -0.024 RESID 113 (V): 2.820 0.064 0.588 1.197 -1.782 0.418 RESID 114 (K): -0.142 -0.180 -0.197 -0.514 -0.753 -0.225 RESID 115 (Q): -3.995 0.221 -1.549 -0.832 0.659 0.014 RESID 116 (P): ----- -0.010 0.967 0.050 0.032 ----- RESID 117 (E): -1.865 -0.120 0.715 1.934 -0.762 0.363 RESID 118 (D): -1.786 0.120 -0.204 -1.423 -0.007 -0.223 RESID 119 (R): -2.558 -0.050 0.464 0.353 -1.205 -0.042 RESID 120 (K): -1.901 0.098 -1.710 0.594 -0.428 -0.426 RESID 121 (P): ----- 0.531 -0.477 -0.002 1.098 ----- RESID 122 (Y): -5.212 -0.195 -0.635 -0.183 -0.676 -0.182 RESID 123 (L): -1.516 -0.003 -1.157 -0.525 -0.272 0.309 RESID 124 (W): -1.053 0.142 -0.587 0.619 0.420 0.060 RESID 125 (I): -0.773 0.126 -0.947 -0.074 1.829 -0.570 RESID 126 (K): -2.785 0.084 -0.458 1.117 0.014 -0.053 RESID 127 (W): -6.116 -0.112 -0.956 2.587 -1.933 0.261 RESID 128 (S): -4.646 0.379 -1.601 -1.220 0.413 0.222 RESID 129 (P): ----- 0.340 ----- ----- ----- ----- RESID 130 (P): ----- 0.199 -1.698 -0.792 0.137 ----- RESID 131 (T): -1.526 -0.010 -0.758 -2.474 0.234 -0.440 RESID 132 (L): 4.115 -0.121 0.827 0.689 -0.136 0.433 RESID 133 (I): -1.204 0.010 -0.677 -1.138 -0.589 -0.214 RESID 134 (D): 4.957 0.113 0.136 -0.607 0.382 -0.259 RESID 135 (L): 1.476 -0.327 0.405 1.346 -0.038 0.012 RESID 136 (K): -1.073 -0.051 -0.233 -0.858 -0.424 0.507 RESID 137 (T): 0.168 -0.286 0.405 -0.318 1.411 -0.330 RESID 138 (G): 0.135 ----- 0.870 0.273 ----- 0.714 RESID 139 (W): 0.671 -0.235 0.028 1.574 -0.911 -0.321 RESID 140 (F): -4.093 0.686 -0.119 -1.467 1.272 0.189 RESID 141 (T): -6.270 0.025 -0.114 0.856 0.314 0.702 RESID 142 (L): -3.013 0.318 -0.248 0.003 1.678 -0.463 RESID 143 (L): -7.476 0.003 0.898 -0.993 2.512 0.133 RESID 144 (Y): -6.835 0.917 -0.287 0.734 2.393 -0.118 RESID 145 (E): 0.857 0.159 -1.242 -0.131 2.161 -0.138 RESID 146 (I): -5.500 0.003 0.288 -1.270 2.534 -0.238 RESID 147 (R): -8.276 0.733 -1.437 -1.058 3.041 0.490 RESID 148 (L): -3.548 0.081 0.678 2.349 0.458 0.044 RESID 149 (K): 0.461 0.185 -0.935 0.240 -0.826 0.017 RESID 150 (P): ----- -0.276 0.586 -0.002 -0.674 ----- RESID 151 (E): 5.252 -0.342 0.350 2.142 1.114 0.612 RESID 152 (K): -3.280 -0.189 1.179 0.757 -0.130 0.403 RESID 153 (A): -0.700 -0.204 0.690 1.040 0.197 -0.294 RESID 154 (A): ----- 0.016 -0.273 0.113 0.864 ----- RESID 155 (E): -3.075 0.178 -0.187 -0.541 1.898 -0.584 RESID 156 (W): -3.133 -0.080 -0.046 -0.601 0.865 -0.063 RESID 157 (E): -0.446 -0.018 -0.247 0.888 0.300 0.139 RESID 158 (I): -2.614 0.542 0.153 -0.542 0.762 -0.359 RESID 159 (H): -0.611 -0.162 0.169 0.578 1.859 0.127 RESID 160 (F): -1.522 0.264 -0.895 0.715 -0.202 0.172 RESID 161 (A): 1.577 0.114 -0.485 -1.695 -0.166 0.358 RESID 162 (G): -2.188 ----- -1.120 2.415 ----- -1.682 RESID 163 (Q): 1.004 1.044 1.567 -2.912 2.267 0.349 RESID 164 (Q): -0.582 0.129 -2.684 -0.526 1.760 -0.386 RESID 165 (T): -4.988 -0.711 -1.115 -0.501 -1.571 -0.455 RESID 166 (E): -5.392 -0.091 0.355 -0.496 0.153 -0.852 RESID 167 (F): -1.372 -0.458 -0.962 1.895 1.331 0.222 RESID 168 (K): -1.477 -0.004 -0.855 0.248 0.094 -0.648 RESID 169 (I): -1.799 0.038 -0.353 0.082 0.670 0.064 RESID 170 (L): -0.437 0.076 -0.929 0.341 0.362 0.105 RESID 171 (S): -2.778 0.281 -1.006 -1.097 0.899 -0.536 RESID 172 (L): -1.246 -0.160 -0.351 -0.293 0.131 0.086 RESID 173 (H): 1.392 0.018 0.633 0.638 -1.825 0.004 RESID 174 (P): ----- -0.275 1.159 -0.020 1.093 ----- RESID 175 (G): -4.653 ----- 0.424 1.050 ----- -1.219 RESID 176 (Q): -1.741 -0.028 0.135 0.045 -1.886 -0.478 RESID 177 (K): -1.982 0.173 0.424 -0.478 -0.464 0.025 RESID 178 (Y): 2.466 0.055 0.290 0.327 0.004 0.042 RESID 179 (L): -5.241 0.077 0.639 0.511 2.390 -0.629 RESID 180 (V): 0.196 0.057 0.484 1.803 0.356 -0.741 RESID 181 (Q): -0.419 -0.951 -0.924 0.758 2.714 0.567 RESID 182 (V): -4.250 0.218 -1.277 0.347 0.774 -0.034 RESID 183 (R): -1.627 -0.048 0.455 0.010 1.030 0.689 RESID 184 (C): -3.785 1.604 -1.749 -0.612 2.901 0.456 RESID 185 (K): 0.898 -0.038 -1.668 -0.748 0.956 0.581 RESID 186 (P): ----- 0.306 0.177 -0.777 -1.874 ----- RESID 187 (D): 4.814 0.459 0.361 1.612 0.440 -0.056 RESID 188 (H): -2.246 0.116 -0.059 -0.728 -1.417 0.520 RESID 189 (G): 4.991 ----- 0.472 -0.652 ----- 0.525 RESID 190 (Y): 1.264 -0.392 -1.713 -0.513 -0.474 -0.195 RESID 191 (W): -7.233 -0.241 3.106 0.565 0.916 -1.065 RESID 192 (S): 0.532 -0.109 -0.266 -0.503 2.907 1.152 RESID 193 (A): -1.993 -0.612 3.438 0.228 -1.015 1.026 RESID 194 (W): 1.639 -0.751 2.172 0.467 -1.996 -0.075 RESID 195 (S): 4.718 -0.212 -2.289 -1.187 -0.639 0.908 RESID 196 (P): ----- 0.046 3.232 1.133 0.966 ----- RESID 197 (A): -0.166 0.108 1.157 1.333 -0.486 1.047 RESID 198 (T): -3.480 -0.033 -1.112 -0.461 1.039 -0.309 RESID 199 (F): -3.653 0.881 -0.628 -2.216 2.247 -0.643 RESID 200 (I): -7.000 0.060 -2.471 -1.036 -0.675 -0.415 RESID 201 (Q): -0.103 -0.160 -1.229 0.093 0.057 0.023 RESID 202 (I): 1.626 0.005 0.938 -1.276 -1.677 -0.213 RESID 203 (P): ----- 0.079 ----- ----- 0.560 ----- RESID 204 (S): -0.512 -0.119 -0.367 0.180 -0.284 -0.859 RESID 205 (D): 0.965 0.072 -0.481 -0.697 0.090 0.326 RESID 206 (F): -1.632 0.280 -0.154 -2.427 0.481 -0.005 RESID 207 (T): 3.293 0.107 -0.226 -1.672 0.632 -0.337 RESID 208 (M): 0.702 0.278 -0.585 -2.500 0.060 -0.130 RESID 209 (N): 7.065 0.097 0.893 0.963 -0.174 0.789 DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 97 Average Difference: 1.293 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 114 Average Difference: -0.044 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 108 Average Difference: 0.205 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 108 Average Difference: 0.052 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 105 Average Difference: -0.389 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 97 Average Difference: 0.010 +/- 0.489 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.923 -0.299 RESID 99 (Y): C 174.994 174.994 174.483 0.511 RESID 99 (Y): CA 57.524 57.524 57.962 -0.438 RESID 99 (Y): CB 38.543 38.543 40.582 -2.039 RESID 100 (I): N 124.242 124.242 125.054 -0.812 RESID 100 (I): HA 4.058 4.058 3.998 0.060 RESID 100 (I): C 174.994 174.994 174.218 0.776 RESID 100 (I): CA 60.621 60.621 60.444 0.177 RESID 100 (I): CB 38.685 38.685 37.716 0.969 RESID 100 (I): H 8.034 8.034 7.881 0.153 RESID 101 (V): N 123.770 123.770 127.699 -3.929 RESID 101 (V): HA 4.024 4.024 3.899 0.125 RESID 101 (V): C 174.457 174.457 175.602 -1.145 RESID 101 (V): CA 62.142 62.142 61.899 0.243 RESID 101 (V): CB 32.961 32.961 32.619 0.342 RESID 101 (V): H 7.858 7.858 8.102 -0.244 RESID 102 (Q): N 124.937 124.937 126.095 -1.158 RESID 102 (Q): HA 4.859 4.859 4.678 0.181 RESID 102 (Q): C 173.189 173.189 174.787 -1.598 RESID 102 (Q): CA 52.458 52.458 52.650 -0.192 RESID 102 (Q): CB 30.185 30.185 28.457 1.728 RESID 102 (Q): H 8.269 8.269 8.483 -0.214 RESID 103 (P): HA 4.533 4.533 4.387 0.146 RESID 103 (P): C 175.646 175.646 175.834 -0.188 RESID 103 (P): CA 62.290 62.290 64.064 -1.774 RESID 103 (P): CB 31.983 31.983 32.291 -0.308 RESID 104 (D): N 120.340 120.340 117.209 3.131 RESID 104 (D): HA 4.851 4.851 4.683 0.168 RESID 104 (D): C 171.565 171.565 173.305 -1.740 RESID 104 (D): CA 53.742 53.742 51.765 1.977 RESID 104 (D): CB 40.258 40.258 41.287 -1.029 RESID 104 (D): H 7.897 7.897 8.033 -0.136 RESID 106 (P): HA 4.332 4.332 4.408 -0.076 RESID 106 (P): C 174.091 174.091 176.650 -2.559 RESID 106 (P): CA 62.569 62.569 63.485 -0.916 RESID 106 (P): CB 32.391 32.391 32.041 0.350 RESID 107 (L): N 118.910 118.910 120.519 -1.609 RESID 107 (L): HA 4.642 4.642 4.779 -0.137 RESID 107 (L): C 175.964 175.964 176.479 -0.515 RESID 107 (L): CA 53.919 53.919 53.016 0.903 RESID 107 (L): CB 46.315 46.315 43.188 3.127 RESID 107 (L): H 7.793 7.793 8.245 -0.452 RESID 108 (E): N 113.307 113.307 114.974 -1.667 RESID 108 (E): HA 3.805 3.805 3.963 -0.158 RESID 108 (E): C 175.118 175.118 175.180 -0.062 RESID 108 (E): CA 56.418 56.418 57.008 -0.590 RESID 108 (E): CB 27.789 27.789 27.975 -0.186 RESID 108 (E): H 8.539 8.539 8.720 -0.181 RESID 109 (L): N 120.420 120.420 121.018 -0.598 RESID 109 (L): HA 4.903 4.903 4.522 0.381 RESID 109 (L): C 176.238 176.238 176.135 0.103 RESID 109 (L): CA 56.228 56.228 55.176 1.052 RESID 109 (L): CB 42.021 42.021 41.945 0.076 RESID 109 (L): H 8.053 8.053 7.827 0.226 RESID 110 (A): N 132.286 132.286 131.648 0.638 RESID 110 (A): HA 4.833 4.833 4.818 0.015 RESID 110 (A): C 175.560 175.560 175.514 0.046 RESID 110 (A): CA 51.152 51.152 50.869 0.283 RESID 110 (A): CB 21.788 21.788 20.642 1.146 RESID 110 (A): H 9.653 9.653 9.079 0.574 RESID 111 (V): N 116.305 116.305 124.232 -7.927 RESID 111 (V): HA 5.293 5.293 4.710 0.583 RESID 111 (V): C 174.459 174.459 175.254 -0.795 RESID 111 (V): CA 59.146 59.146 61.269 -2.123 RESID 111 (V): CB 35.256 35.256 33.161 2.095 RESID 111 (V): H 8.477 8.477 8.622 -0.145 RESID 112 (E): N 122.235 122.235 129.588 -7.353 RESID 112 (E): HA 4.659 4.659 4.748 -0.089 RESID 112 (E): C 174.581 174.581 174.277 0.304 RESID 112 (E): CA 55.224 55.224 54.688 0.536 RESID 112 (E): CB 34.744 34.744 33.453 1.292 RESID 112 (E): H 8.947 8.947 8.713 0.234 RESID 113 (V): N 124.568 124.568 126.218 -1.650 RESID 113 (V): HA 4.441 4.441 4.241 0.200 RESID 113 (V): C 175.480 175.480 175.395 0.085 RESID 113 (V): CA 62.281 62.281 62.531 -0.250 RESID 113 (V): CB 31.565 31.565 32.938 -1.373 RESID 113 (V): H 9.044 9.044 8.713 0.331 RESID 114 (K): N 128.676 128.676 129.658 -0.982 RESID 114 (K): HA 4.403 4.403 4.462 -0.059 RESID 114 (K): C 174.547 174.547 174.422 0.125 RESID 114 (K): CA 53.518 53.518 54.203 -0.684 RESID 114 (K): CB 32.995 32.995 33.431 -0.436 RESID 114 (K): H 8.788 8.788 8.922 -0.134 RESID 115 (Q): N 119.854 119.854 124.746 -4.892 RESID 115 (Q): HA 4.691 4.691 4.528 0.163 RESID 115 (Q): C 172.587 172.587 173.894 -1.307 RESID 115 (Q): CA 52.787 52.787 53.238 -0.451 RESID 115 (Q): CB 30.109 30.109 28.864 1.245 RESID 115 (Q): H 8.537 8.537 8.560 -0.023 RESID 116 (P): HA 4.526 4.526 4.413 0.113 RESID 116 (P): C 176.958 176.958 176.026 0.932 RESID 116 (P): CA 62.106 62.106 62.245 -0.139 RESID 116 (P): CB 32.375 32.375 32.528 -0.152 RESID 117 (E): N 119.774 119.774 120.077 -0.303 RESID 117 (E): HA 4.079 4.079 3.997 0.082 RESID 117 (E): C 176.961 176.961 177.313 -0.352 RESID 117 (E): CA 58.256 58.256 58.592 -0.335 RESID 117 (E): CB 29.653 29.653 29.894 -0.241 RESID 117 (E): H 8.806 8.806 8.598 0.208 RESID 118 (D): N 116.513 116.513 118.773 -2.260 RESID 118 (D): HA 4.482 4.482 4.591 -0.109 RESID 118 (D): C 175.271 175.271 176.550 -1.279 RESID 118 (D): CA 54.231 54.231 54.810 -0.579 RESID 118 (D): CB 40.460 40.460 41.172 -0.712 RESID 118 (D): H 8.449 8.449 8.179 0.270 RESID 119 (R): N 115.342 115.342 120.930 -5.588 RESID 119 (R): HA 4.491 4.491 4.376 0.115 RESID 119 (R): C 174.745 174.745 175.690 -0.945 RESID 119 (R): CA 54.806 54.806 55.666 -0.860 RESID 119 (R): CB 32.004 32.004 31.175 0.829 RESID 119 (R): H 7.448 7.448 7.861 -0.413 RESID 120 (K): N 119.981 119.981 122.143 -2.162 RESID 120 (K): HA 4.489 4.489 4.365 0.124 RESID 120 (K): C 173.641 173.641 175.277 -1.636 RESID 120 (K): CA 54.621 54.621 55.188 -0.567 RESID 120 (K): CB 31.611 31.611 32.175 -0.564 RESID 120 (K): H 7.982 7.982 8.261 -0.279 RESID 121 (P): HA 4.813 4.813 4.541 0.272 RESID 121 (P): C 174.901 174.901 175.408 -0.507 RESID 121 (P): CA 62.720 62.720 62.584 0.136 RESID 121 (P): CB 33.066 33.066 31.696 1.370 RESID 122 (Y): N 111.573 111.573 118.525 -6.952 RESID 122 (Y): HA 5.134 5.134 5.340 -0.206 RESID 122 (Y): C 172.672 172.672 173.205 -0.533 RESID 122 (Y): CA 55.650 55.650 55.807 -0.157 RESID 122 (Y): CB 40.394 40.394 41.039 -0.645 RESID 122 (Y): H 8.287 8.287 8.609 -0.322 RESID 123 (L): N 120.288 120.288 121.530 -1.242 RESID 123 (L): HA 4.907 4.907 4.681 0.226 RESID 123 (L): C 174.277 174.277 175.455 -1.178 RESID 123 (L): CA 53.789 53.789 54.401 -0.612 RESID 123 (L): CB 44.717 44.717 44.418 0.299 RESID 123 (L): H 9.073 9.073 8.751 0.322 RESID 124 (W): N 130.187 130.187 131.832 -1.645 RESID 124 (W): HA 5.555 5.555 5.442 0.113 RESID 124 (W): C 173.810 173.810 174.670 -0.860 RESID 124 (W): CA 55.161 55.161 54.802 0.359 RESID 124 (W): CB 31.383 31.383 30.363 1.020 RESID 124 (W): H 9.628 9.628 9.376 0.252 RESID 125 (I): N 128.941 128.941 129.785 -0.844 RESID 125 (I): HA 4.814 4.814 4.561 0.253 RESID 125 (I): C 173.004 173.004 174.151 -1.147 RESID 125 (I): CA 60.152 60.152 60.442 -0.290 RESID 125 (I): CB 41.018 41.018 38.897 2.121 RESID 125 (I): H 8.867 8.867 9.265 -0.398 RESID 126 (K): N 124.705 124.705 127.420 -2.715 RESID 126 (K): HA 4.553 4.553 4.614 -0.061 RESID 126 (K): C 173.764 173.764 174.334 -0.570 RESID 126 (K): CA 55.137 55.137 54.244 0.893 RESID 126 (K): CB 35.952 35.952 35.871 0.081 RESID 126 (K): H 8.789 8.789 8.693 0.096 RESID 127 (W): N 118.127 118.127 124.056 -5.929 RESID 127 (W): HA 5.010 5.010 5.384 -0.374 RESID 127 (W): C 173.354 173.354 173.894 -0.540 RESID 127 (W): CA 57.079 57.079 54.521 2.558 RESID 127 (W): CB 29.480 29.480 31.473 -1.993 RESID 127 (W): H 7.408 7.408 7.279 0.129 RESID 128 (S): N 113.791 113.791 116.164 -2.373 RESID 128 (S): HA 5.137 5.137 4.896 0.241 RESID 128 (S): C 171.258 171.258 172.782 -1.524 RESID 128 (S): CA 55.299 55.299 54.042 1.257 RESID 128 (S): CB 63.849 63.849 64.707 -0.858 RESID 128 (S): H 8.972 8.972 8.947 0.025 RESID 129 (P): HA 4.953 4.953 4.862 0.091 RESID 130 (P): HA 4.515 4.515 4.511 0.004 RESID 130 (P): C 176.322 176.322 177.680 -1.358 RESID 130 (P): CA 62.668 62.668 63.488 -0.820 RESID 130 (P): CB 32.077 32.077 31.756 0.321 RESID 131 (T): N 113.844 113.844 116.111 -2.267 RESID 131 (T): HA 4.147 4.147 4.181 -0.034 RESID 131 (T): C 174.576 174.576 175.458 -0.882 RESID 131 (T): CA 62.833 62.833 63.852 -1.019 RESID 131 (T): CB 69.346 69.346 68.976 0.370 RESID 131 (T): H 8.128 8.128 8.327 -0.199 RESID 132 (L): N 125.831 125.831 123.207 2.624 RESID 132 (L): HA 4.432 4.432 4.613 -0.181 RESID 132 (L): C 176.794 176.794 175.990 0.804 RESID 132 (L): CA 54.799 54.799 54.395 0.404 RESID 132 (L): CB 42.344 42.344 41.634 0.710 RESID 132 (L): H 8.336 8.336 7.923 0.413 RESID 133 (I): N 121.733 121.733 122.028 -0.295 RESID 133 (I): HA 4.070 4.070 4.371 -0.301 RESID 133 (I): C 175.690 175.690 175.237 0.453 RESID 133 (I): CA 61.695 61.695 60.969 0.726 RESID 133 (I): CB 38.553 38.553 40.043 -1.490 RESID 133 (I): H 8.054 8.054 8.106 -0.052 RESID 134 (D): N 121.852 121.852 120.230 1.622 RESID 134 (D): HA 4.573 4.573 4.381 0.192 RESID 134 (D): C 176.011 176.011 175.023 0.988 RESID 134 (D): CA 54.346 54.346 54.376 -0.029 RESID 134 (D): CB 41.096 41.096 40.949 0.147 RESID 134 (D): H 8.254 8.254 8.287 -0.033 RESID 135 (L): N 122.044 122.044 121.394 0.650 RESID 135 (L): HA 4.225 4.225 4.179 0.046 RESID 135 (L): C 177.779 177.779 177.534 0.245 RESID 135 (L): CA 55.748 55.748 55.189 0.559 RESID 135 (L): CB 42.220 42.220 42.157 0.063 RESID 135 (L): H 8.052 8.052 8.058 -0.006 RESID 136 (K): N 119.589 119.589 122.062 -2.473 RESID 136 (K): HA 4.225 4.225 4.250 -0.025 RESID 136 (K): C 177.024 177.024 176.800 0.224 RESID 136 (K): CA 57.161 57.161 56.819 0.342 RESID 136 (K): CB 32.220 32.220 32.427 -0.207 RESID 136 (K): H 8.295 8.295 8.560 -0.265 RESID 137 (T): N 112.003 112.003 112.580 -0.577 RESID 137 (T): HA 4.189 4.189 4.394 -0.205 RESID 137 (T): C 174.914 174.914 175.476 -0.562 RESID 137 (T): CA 62.152 62.152 61.375 0.777 RESID 137 (T): CB 69.513 69.513 69.443 0.070 RESID 137 (T): H 7.787 7.787 7.566 0.221 RESID 138 (G): N 109.975 109.975 112.378 -2.403 RESID 138 (G): C 173.470 173.470 175.486 -2.016 RESID 138 (G): CA 45.370 45.370 45.556 -0.186 RESID 138 (G): H 8.017 8.017 8.926 -0.909 RESID 139 (W): N 119.581 119.581 121.617 -2.036 RESID 139 (W): HA 4.634 4.634 4.852 -0.218 RESID 139 (W): C 175.349 175.349 175.318 0.031 RESID 139 (W): CA 56.762 56.762 56.622 0.140 RESID 139 (W): CB 29.199 29.199 27.267 1.932 RESID 139 (W): H 7.787 7.787 8.472 -0.685 RESID 140 (F): N 119.509 119.509 120.446 -0.937 RESID 140 (F): HA 4.675 4.675 4.705 -0.030 RESID 140 (F): C 174.658 174.658 174.726 -0.068 RESID 140 (F): CA 57.106 57.106 58.557 -1.451 RESID 140 (F): CB 40.150 40.150 40.483 -0.334 RESID 140 (F): H 7.871 7.871 7.753 0.118 RESID 141 (T): N 116.290 116.290 116.073 0.217 RESID 141 (T): HA 4.323 4.323 3.905 0.418 RESID 141 (T): C 173.009 173.009 172.880 0.129 RESID 141 (T): CA 61.830 61.830 62.930 -1.100 RESID 141 (T): CB 70.489 70.489 68.892 1.597 RESID 141 (T): H 8.380 8.380 8.429 -0.049 RESID 142 (L): N 124.270 124.270 125.959 -1.689 RESID 142 (L): HA 4.519 4.519 4.021 0.498 RESID 142 (L): C 174.651 174.651 175.623 -0.972 RESID 142 (L): CA 53.847 53.847 54.461 -0.614 RESID 142 (L): CB 44.418 44.418 42.376 2.042 RESID 142 (L): H 7.972 7.972 8.300 -0.328 RESID 143 (L): N 120.086 120.086 126.588 -6.502 RESID 143 (L): HA 4.666 4.666 4.729 -0.063 RESID 143 (L): C 176.553 176.553 175.712 0.841 RESID 143 (L): CA 52.236 52.236 53.337 -1.101 RESID 143 (L): CB 44.725 44.725 42.895 1.830 RESID 143 (L): H 8.330 8.330 7.814 0.516 RESID 144 (Y): N 115.644 115.644 120.781 -5.137 RESID 144 (Y): HA 5.650 5.650 4.589 1.061 RESID 144 (Y): C 175.013 175.013 174.880 0.133 RESID 144 (Y): CA 57.301 57.301 56.358 0.943 RESID 144 (Y): CB 43.200 43.200 41.160 2.040 RESID 144 (Y): H 8.674 8.674 8.802 -0.128 RESID 145 (E): N 120.669 120.669 119.655 1.014 RESID 145 (E): HA 4.835 4.835 4.479 0.356 RESID 145 (E): C 173.623 173.623 174.314 -0.691 RESID 145 (E): CA 54.810 54.810 55.123 -0.313 RESID 145 (E): CB 35.923 35.923 34.057 1.866 RESID 145 (E): H 8.186 8.186 8.238 -0.052 RESID 146 (I): N 118.773 118.773 125.106 -6.333 RESID 146 (I): HA 5.069 5.069 5.013 0.056 RESID 146 (I): C 174.840 174.840 174.020 0.820 RESID 146 (I): CA 58.375 58.375 59.903 -1.528 RESID 146 (I): CB 42.256 42.256 41.032 1.224 RESID 146 (I): H 8.707 8.707 8.903 -0.196 RESID 147 (R): N 120.594 120.594 127.555 -6.961 RESID 147 (R): HA 5.882 5.882 5.237 0.645 RESID 147 (R): C 172.997 172.997 174.371 -1.374 RESID 147 (R): CA 53.454 53.454 54.241 -0.787 RESID 147 (R): CB 34.273 34.273 31.260 3.013 RESID 147 (R): H 8.922 8.922 8.647 0.275 RESID 148 (L): N 119.958 119.958 122.140 -2.182 RESID 148 (L): HA 6.200 6.200 5.996 0.204 RESID 148 (L): C 175.544 175.544 174.924 0.620 RESID 148 (L): CA 54.601 54.601 53.279 1.322 RESID 148 (L): CB 46.908 46.908 46.432 0.476 RESID 148 (L): H 9.242 9.242 9.140 0.102 RESID 149 (K): N 116.000 116.000 114.329 1.671 RESID 149 (K): HA 4.945 4.945 4.711 0.234 RESID 149 (K): C 172.459 172.459 173.232 -0.773 RESID 149 (K): CA 54.828 54.828 54.565 0.263 RESID 149 (K): CB 32.809 32.809 34.084 -1.275 RESID 149 (K): H 8.399 8.399 8.059 0.340 RESID 150 (P): HA 4.103 4.103 3.818 0.285 RESID 150 (P): C 178.630 178.630 178.161 0.469 RESID 150 (P): CA 61.651 61.651 61.628 0.023 RESID 150 (P): CB 31.521 31.521 32.110 -0.589 RESID 151 (E): N 125.100 125.100 120.053 5.047 RESID 151 (E): HA 3.580 3.580 3.775 -0.195 RESID 151 (E): C 176.912 176.912 176.866 0.046 RESID 151 (E): CA 60.163 60.163 58.725 1.438 RESID 151 (E): CB 30.024 30.024 28.895 1.129 RESID 151 (E): H 8.865 8.865 8.227 0.638 RESID 152 (K): N 113.857 113.857 117.314 -3.457 RESID 152 (K): HA 4.150 4.150 4.261 -0.111 RESID 152 (K): C 176.530 176.530 175.214 1.316 RESID 152 (K): CA 56.088 56.088 55.536 0.552 RESID 152 (K): CB 31.681 31.681 31.996 -0.315 RESID 152 (K): H 8.356 8.356 7.800 0.556 RESID 153 (A): N 121.720 121.720 121.980 -0.260 RESID 153 (A): HA 4.252 4.252 4.487 -0.235 RESID 153 (A): C 177.098 177.098 176.782 0.316 RESID 153 (A): CA 51.651 51.651 51.066 0.585 RESID 153 (A): CB 20.289 20.289 20.065 0.224 RESID 153 (A): H 7.359 7.359 7.295 0.064 RESID 154 (A): HA 4.171 4.171 4.212 -0.041 RESID 154 (A): C 177.719 177.719 176.570 1.149 RESID 154 (A): CA 53.285 53.285 52.825 0.460 RESID 154 (A): CB 19.767 19.767 19.020 0.747 RESID 155 (E): N 115.658 115.658 118.250 -2.592 RESID 155 (E): HA 4.556 4.556 4.399 0.157 RESID 155 (E): C 174.857 174.857 174.486 0.371 RESID 155 (E): CA 54.771 54.771 54.701 0.070 RESID 155 (E): CB 32.247 32.247 32.553 -0.306 RESID 155 (E): H 7.527 7.527 7.673 -0.146 RESID 156 (W): N 121.007 121.007 121.741 -0.734 RESID 156 (W): HA 4.334 4.334 4.588 -0.254 RESID 156 (W): C 176.227 176.227 176.371 -0.144 RESID 156 (W): CA 56.986 56.986 57.056 -0.070 RESID 156 (W): CB 31.064 31.064 30.611 0.453 RESID 156 (W): H 8.499 8.499 8.514 -0.015 RESID 157 (E): N 123.107 123.107 122.682 0.425 RESID 157 (E): HA 4.689 4.689 4.704 -0.015 RESID 157 (E): C 174.904 174.904 175.456 -0.552 RESID 157 (E): CA 55.797 55.797 55.512 0.285 RESID 157 (E): CB 31.671 31.671 32.139 -0.468 RESID 157 (E): H 8.930 8.930 8.746 0.184 RESID 158 (I): N 124.822 124.822 125.553 -0.731 RESID 158 (I): HA 4.972 4.972 4.544 0.428 RESID 158 (I): C 175.938 175.938 175.772 0.166 RESID 158 (I): CA 60.029 60.029 60.517 -0.488 RESID 158 (I): CB 39.652 39.652 38.754 0.898 RESID 158 (I): H 8.371 8.371 8.828 -0.457 RESID 159 (H): N 125.647 125.647 127.423 -1.776 RESID 159 (H): HA 4.750 4.750 4.904 -0.154 RESID 159 (H): C 173.704 173.704 173.720 -0.016 RESID 159 (H): CA 54.910 54.910 54.312 0.598 RESID 159 (H): CB 34.940 34.940 31.556 3.384 RESID 159 (H): H 9.326 9.326 9.452 -0.126 RESID 160 (F): N 124.930 124.930 126.414 -1.484 RESID 160 (F): HA 4.897 4.897 4.339 0.558 RESID 160 (F): C 174.606 174.606 174.867 -0.261 RESID 160 (F): CA 58.097 58.097 58.852 -0.755 RESID 160 (F): CB 39.192 39.192 40.093 -0.901 RESID 160 (F): H 9.207 9.207 9.080 0.127 RESID 161 (A): N 130.696 130.696 128.594 2.102 RESID 161 (A): HA 4.645 4.645 4.534 0.111 RESID 161 (A): C 177.327 177.327 177.026 0.301 RESID 161 (A): CA 51.333 51.333 52.377 -1.044 RESID 161 (A): CB 19.696 19.696 20.647 -0.951 RESID 161 (A): H 8.371 8.371 8.170 0.201 RESID 162 (G): N 105.725 105.725 107.094 -1.369 RESID 162 (G): C 173.920 173.920 173.861 0.059 RESID 162 (G): CA 47.245 47.245 45.522 1.723 RESID 162 (G): H 6.059 6.059 7.335 -1.276 RESID 163 (Q): N 122.418 122.418 123.664 -1.246 RESID 163 (Q): HA 5.120 5.120 4.525 0.595 RESID 163 (Q): C 176.832 176.832 174.582 2.250 RESID 163 (Q): CA 55.887 55.887 55.450 0.437 RESID 163 (Q): CB 30.063 30.063 29.114 0.949 RESID 163 (Q): H 9.029 9.029 8.614 0.415 RESID 164 (Q): N 119.220 119.220 117.669 1.551 RESID 164 (Q): HA 4.373 4.373 4.502 -0.129 RESID 164 (Q): C 173.020 173.020 174.782 -1.762 RESID 164 (Q): CA 56.025 56.025 55.052 0.973 RESID 164 (Q): CB 30.868 30.868 30.338 0.530 RESID 164 (Q): H 7.746 7.746 7.809 -0.063 RESID 165 (T): N 104.368 104.368 110.179 -5.811 RESID 165 (T): HA 3.264 3.264 3.757 -0.493 RESID 165 (T): C 171.726 171.726 172.797 -1.071 RESID 165 (T): CA 58.963 58.963 60.837 -1.874 RESID 165 (T): CB 66.777 66.777 68.301 -1.524 RESID 165 (T): H 7.716 7.716 8.186 -0.470 RESID 166 (E): N 113.260 113.260 118.798 -5.538 RESID 166 (E): HA 4.597 4.597 4.786 -0.189 RESID 166 (E): C 174.977 174.977 174.897 0.080 RESID 166 (E): CA 53.742 53.742 53.841 -0.099 RESID 166 (E): CB 33.177 33.177 33.104 0.073 RESID 166 (E): H 6.562 6.562 7.318 -0.756 RESID 167 (F): N 122.043 122.043 123.626 -1.583 RESID 167 (F): HA 4.545 4.545 4.975 -0.430 RESID 167 (F): C 172.620 172.620 173.601 -0.981 RESID 167 (F): CA 58.957 58.957 56.887 2.070 RESID 167 (F): CB 45.667 45.667 43.980 1.687 RESID 167 (F): H 9.385 9.385 9.339 0.046 RESID 168 (K): N 122.342 122.342 124.476 -2.134 RESID 168 (K): HA 5.667 5.667 5.463 0.204 RESID 168 (K): C 174.656 174.656 175.276 -0.620 RESID 168 (K): CA 54.701 54.701 54.281 0.420 RESID 168 (K): CB 35.338 35.338 34.574 0.764 RESID 168 (K): H 7.129 7.129 7.784 -0.655 RESID 169 (I): N 122.191 122.191 123.575 -1.384 RESID 169 (I): HA 4.334 4.334 4.222 0.112 RESID 169 (I): C 175.258 175.258 174.860 0.398 RESID 169 (I): CA 59.091 59.091 58.958 0.133 RESID 169 (I): CB 39.295 39.295 39.050 0.245 RESID 169 (I): H 8.978 8.978 8.800 0.178 RESID 170 (L): N 126.298 126.298 126.867 -0.569 RESID 170 (L): HA 4.647 4.647 4.595 0.052 RESID 170 (L): C 176.979 176.979 177.557 -0.578 RESID 170 (L): CA 56.171 56.171 55.626 0.545 RESID 170 (L): CB 43.187 43.187 42.851 0.336 RESID 170 (L): H 8.647 8.647 8.582 0.065 RESID 171 (S): N 112.997 112.997 116.718 -3.721 RESID 171 (S): HA 4.792 4.792 4.432 0.360 RESID 171 (S): C 172.975 172.975 173.177 -0.202 RESID 171 (S): CA 57.259 57.259 58.730 -1.471 RESID 171 (S): CB 62.829 62.829 61.301 1.528 RESID 171 (S): H 7.438 7.438 8.122 -0.684 RESID 172 (L): N 124.862 124.862 122.524 2.338 RESID 172 (L): HA 4.454 4.454 4.456 -0.002 RESID 172 (L): C 175.166 175.166 176.399 -1.233 RESID 172 (L): CA 53.276 53.276 53.518 -0.242 RESID 172 (L): CB 45.925 45.925 45.089 0.836 RESID 172 (L): H 7.932 7.932 7.808 0.124 RESID 173 (H): N 120.512 120.512 121.546 -1.034 RESID 173 (H): HA 5.027 5.027 4.879 0.148 RESID 173 (H): C 173.227 173.227 173.198 0.029 RESID 173 (H): CA 53.512 53.512 53.456 0.056 RESID 173 (H): CB 30.896 30.896 31.161 -0.265 RESID 173 (H): H 8.350 8.350 8.690 -0.340 RESID 174 (P): HA 4.194 4.194 4.331 -0.137 RESID 174 (P): C 178.280 178.280 177.436 0.844 RESID 174 (P): CA 63.005 63.005 64.107 -1.102 RESID 174 (P): CB 32.946 32.946 31.398 1.548 RESID 175 (G): N 109.449 109.449 112.927 -3.478 RESID 175 (G): C 173.983 173.983 174.161 -0.178 RESID 175 (G): CA 46.309 46.309 44.874 1.435 RESID 175 (G): H 7.323 7.323 8.708 -1.385 RESID 176 (Q): N 116.806 116.806 119.404 -2.598 RESID 176 (Q): HA 4.564 4.564 4.824 -0.260 RESID 176 (Q): C 174.210 174.210 174.912 -0.702 RESID 176 (Q): CA 54.321 54.321 54.449 -0.128 RESID 176 (Q): CB 30.805 30.805 31.527 -0.722 RESID 176 (Q): H 7.122 7.122 7.843 -0.721 RESID 177 (K): N 123.628 123.628 123.633 -0.005 RESID 177 (K): HA 4.989 4.989 4.708 0.281 RESID 177 (K): C 175.461 175.461 175.180 0.281 RESID 177 (K): CA 55.580 55.580 56.195 -0.615 RESID 177 (K): CB 33.369 33.369 34.136 -0.767 RESID 177 (K): H 8.679 8.679 9.266 -0.587 RESID 178 (Y): N 126.820 126.820 123.777 3.043 RESID 178 (Y): HA 5.084 5.084 4.989 0.095 RESID 178 (Y): C 174.883 174.883 174.702 0.181 RESID 178 (Y): CA 57.082 57.082 56.433 0.649 RESID 178 (Y): CB 41.952 41.952 41.993 -0.041 RESID 178 (Y): H 9.407 9.407 9.306 0.101 RESID 179 (L): N 119.285 119.285 123.724 -4.439 RESID 179 (L): HA 4.993 4.993 5.053 -0.060 RESID 179 (L): C 176.372 176.372 176.171 0.201 RESID 179 (L): CA 54.686 54.686 53.215 1.471 RESID 179 (L): CB 45.287 45.287 41.783 3.504 RESID 179 (L): H 8.457 8.457 8.400 0.057 RESID 180 (V): N 119.136 119.136 118.411 0.725 RESID 180 (V): HA 5.167 5.167 5.087 0.080 RESID 180 (V): C 175.007 175.007 174.745 0.262 RESID 180 (V): CA 60.829 60.829 59.496 1.333 RESID 180 (V): CB 35.132 35.132 34.699 0.433 RESID 180 (V): H 8.442 8.442 9.130 -0.688 RESID 181 (Q): N 121.769 121.769 122.394 -0.625 RESID 181 (Q): HA 4.365 4.365 4.803 -0.438 RESID 181 (Q): C 172.935 172.935 173.795 -0.860 RESID 181 (Q): CA 55.052 55.052 54.651 0.401 RESID 181 (Q): CB 36.079 36.079 33.496 2.583 RESID 181 (Q): H 8.986 8.986 8.299 0.687 RESID 182 (V): N 116.946 116.946 122.099 -5.153 RESID 182 (V): HA 5.444 5.444 5.065 0.379 RESID 182 (V): C 172.842 172.842 174.376 -1.534 RESID 182 (V): CA 59.501 59.501 59.410 0.091 RESID 182 (V): CB 35.973 35.973 33.958 2.015 RESID 182 (V): H 8.425 8.425 8.643 -0.218 RESID 183 (R): N 122.701 122.701 127.687 -4.986 RESID 183 (R): HA 4.586 4.586 4.474 0.112 RESID 183 (R): C 173.613 173.613 173.766 -0.153 RESID 183 (R): CA 54.760 54.760 54.310 0.450 RESID 183 (R): CB 33.484 33.484 33.572 -0.088 RESID 183 (R): H 8.853 8.853 9.071 -0.218 RESID 184 (C): N 113.995 113.995 120.214 -6.219 RESID 184 (C): HA 6.281 6.281 4.814 1.467 RESID 184 (C): C 172.060 172.060 173.383 -1.323 RESID 184 (C): CA 54.763 54.763 54.531 0.232 RESID 184 (C): CB 34.453 34.453 31.638 2.815 RESID 184 (C): H 8.869 8.869 8.369 0.500 RESID 185 (K): N 119.231 119.231 120.406 -1.175 RESID 185 (K): HA 4.650 4.650 4.682 -0.032 RESID 185 (K): C 172.274 172.274 174.522 -2.248 RESID 185 (K): CA 53.192 53.192 53.714 -0.522 RESID 185 (K): CB 33.530 33.530 31.984 1.546 RESID 185 (K): H 8.680 8.680 8.109 0.571 RESID 186 (P): HA 4.874 4.874 4.728 0.146 RESID 186 (P): C 177.163 177.163 177.066 0.097 RESID 186 (P): CA 60.867 60.867 62.232 -1.365 RESID 186 (P): CB 31.041 31.041 32.621 -1.580 RESID 187 (D): N 121.615 121.615 117.927 3.688 RESID 187 (D): HA 4.571 4.571 3.979 0.592 RESID 187 (D): C 176.587 176.587 176.569 0.018 RESID 187 (D): CA 56.898 56.898 56.199 0.699 RESID 187 (D): CB 40.161 40.161 40.431 -0.271 RESID 187 (D): H 8.377 8.377 8.478 -0.101 RESID 188 (H): N 115.767 115.767 115.885 -0.118 RESID 188 (H): HA 4.487 4.487 4.465 0.022 RESID 188 (H): C 174.877 174.877 174.680 0.197 RESID 188 (H): CA 56.060 56.060 55.988 0.072 RESID 188 (H): CB 29.064 29.064 29.442 -0.378 RESID 188 (H): H 8.020 8.020 7.761 0.259 RESID 189 (G): N 108.492 108.492 105.029 3.463 RESID 189 (G): C 171.977 171.977 171.974 0.003 RESID 189 (G): CA 44.356 44.356 45.450 -1.094 RESID 189 (G): H 7.648 7.648 7.629 0.019 RESID 190 (Y): N 120.823 120.823 115.445 5.378 RESID 190 (Y): HA 4.589 4.589 4.693 -0.104 RESID 190 (Y): C 174.685 174.685 173.556 1.129 RESID 190 (Y): CA 55.924 55.924 56.476 -0.552 RESID 190 (Y): CB 40.462 40.462 38.689 1.773 RESID 190 (Y): H 8.265 8.265 7.584 0.681 RESID 191 (W): N 117.501 117.501 123.593 -6.092 RESID 191 (W): HA 4.399 4.399 4.338 0.061 RESID 191 (W): C 178.522 178.522 175.762 2.760 RESID 191 (W): CA 57.620 57.620 58.400 -0.780 RESID 191 (W): CB 30.530 30.530 29.403 1.127 RESID 191 (W): H 7.637 7.637 8.405 -0.768 RESID 192 (S): N 117.327 117.327 119.284 -1.957 RESID 192 (S): HA 4.314 4.314 4.197 0.117 RESID 192 (S): C 173.924 173.924 174.333 -0.409 RESID 192 (S): CA 57.840 57.840 57.780 0.060 RESID 192 (S): CB 67.312 67.312 63.669 3.643 RESID 192 (S): H 9.755 9.755 8.037 1.718 RESID 193 (A): N 120.747 120.747 123.426 -2.679 RESID 193 (A): HA 4.134 4.134 3.992 0.142 RESID 193 (A): C 178.311 178.311 175.101 3.210 RESID 193 (A): CA 52.387 52.387 53.130 -0.743 RESID 193 (A): CB 18.821 18.821 18.109 0.712 RESID 193 (A): H 8.824 8.824 7.555 1.269 RESID 194 (W): N 120.634 120.634 118.893 1.741 RESID 194 (W): HA 4.314 4.314 4.736 -0.422 RESID 194 (W): C 177.944 177.944 176.174 1.770 RESID 194 (W): CA 57.825 57.825 57.060 0.765 RESID 194 (W): CB 29.702 29.702 30.576 -0.874 RESID 194 (W): H 8.118 8.118 8.127 -0.009 RESID 195 (S): N 118.649 118.649 114.564 4.085 RESID 195 (S): HA 4.372 4.372 4.682 -0.310 RESID 195 (S): C 170.132 170.132 172.852 -2.720 RESID 195 (S): CA 57.851 57.851 58.985 -1.134 RESID 195 (S): CB 62.213 62.213 62.825 -0.612 RESID 195 (S): H 9.327 9.327 8.715 0.612 RESID 196 (P): HA 4.585 4.585 4.568 0.017 RESID 196 (P): C 178.242 178.242 175.605 2.637 RESID 196 (P): CA 63.403 63.403 62.424 0.979 RESID 196 (P): CB 31.405 31.405 30.289 1.116 RESID 197 (A): N 127.219 127.219 127.782 -0.563 RESID 197 (A): HA 4.680 4.680 4.363 0.317 RESID 197 (A): C 178.043 178.043 177.014 1.029 RESID 197 (A): CA 52.309 52.309 51.588 0.721 RESID 197 (A): CB 18.973 18.973 19.294 -0.321 RESID 197 (A): H 9.001 9.001 8.133 0.868 RESID 198 (T): N 118.178 118.178 121.545 -3.367 RESID 198 (T): HA 4.598 4.598 4.722 -0.124 RESID 198 (T): C 172.242 172.242 173.745 -1.503 RESID 198 (T): CA 61.440 61.440 62.413 -0.973 RESID 198 (T): CB 70.945 70.945 70.033 0.912 RESID 198 (T): H 8.617 8.617 8.950 -0.333 RESID 199 (F): N 123.141 123.141 126.030 -2.889 RESID 199 (F): HA 5.867 5.867 4.916 0.951 RESID 199 (F): C 175.273 175.273 176.035 -0.762 RESID 199 (F): CA 55.877 55.877 57.801 -1.924 RESID 199 (F): CB 42.052 42.052 40.255 1.797 RESID 199 (F): H 8.419 8.419 8.982 -0.563 RESID 200 (I): N 118.251 118.251 124.539 -6.288 RESID 200 (I): HA 4.674 4.674 4.585 0.089 RESID 200 (I): C 171.732 171.732 173.947 -2.215 RESID 200 (I): CA 58.046 58.046 59.735 -1.689 RESID 200 (I): CB 41.631 41.631 42.729 -1.098 RESID 200 (I): H 8.940 8.940 9.068 -0.128 RESID 201 (Q): N 127.961 127.961 127.924 0.037 RESID 201 (Q): HA 4.592 4.592 4.594 -0.002 RESID 201 (Q): C 174.363 174.363 175.265 -0.902 RESID 201 (Q): CA 54.484 54.484 54.639 -0.155 RESID 201 (Q): CB 29.320 29.320 29.848 -0.528 RESID 201 (Q): H 8.641 8.641 8.561 0.080 RESID 202 (I): N 129.177 129.177 127.277 1.900 RESID 202 (I): HA 4.406 4.406 4.408 -0.002 RESID 202 (I): C 175.609 175.609 174.805 0.804 RESID 202 (I): CA 56.023 56.023 57.024 -1.001 RESID 202 (I): CB 35.689 35.689 37.179 -1.490 RESID 202 (I): H 8.676 8.676 8.695 -0.019 RESID 203 (P): HA 4.578 4.578 4.605 -0.027 RESID 203 (P): CB 33.030 33.030 32.384 0.646 RESID 204 (S): N 115.204 115.204 117.346 -2.142 RESID 204 (S): HA 4.108 4.108 4.156 -0.048 RESID 204 (S): C 173.757 173.757 174.812 -1.055 RESID 204 (S): CA 60.355 60.355 60.628 -0.273 RESID 204 (S): CB 63.094 63.094 63.110 -0.016 RESID 204 (S): H 7.914 7.914 8.748 -0.834 RESID 205 (D): N 118.737 118.737 118.341 0.396 RESID 205 (D): HA 4.659 4.659 4.596 0.063 RESID 205 (D): C 175.704 175.704 175.665 0.039 RESID 205 (D): CA 53.229 53.229 53.199 0.030 RESID 205 (D): CB 40.152 40.152 39.561 0.591 RESID 205 (D): H 8.244 8.244 8.092 0.152 RESID 206 (F): N 120.285 120.285 121.618 -1.333 RESID 206 (F): HA 4.411 4.411 4.223 0.188 RESID 206 (F): C 174.781 174.781 175.409 -0.628 RESID 206 (F): CA 58.706 58.706 60.955 -2.249 RESID 206 (F): CB 40.075 40.075 39.571 0.504 RESID 206 (F): H 7.595 7.595 7.677 -0.082 RESID 207 (T): N 115.253 115.253 113.806 1.447 RESID 207 (T): HA 4.294 4.294 4.100 0.194 RESID 207 (T): C 173.714 173.714 174.229 -0.515 RESID 207 (T): CA 61.742 61.742 62.256 -0.514 RESID 207 (T): CB 70.070 70.070 68.213 1.857 RESID 207 (T): H 7.812 7.812 8.057 -0.245 RESID 208 (M): N 122.575 122.575 126.412 -3.837 RESID 208 (M): HA 4.555 4.555 4.317 0.238 RESID 208 (M): C 175.656 175.656 175.948 -0.292 RESID 208 (M): CA 55.451 55.451 56.010 -0.559 RESID 208 (M): CB 33.175 33.175 32.506 0.669 RESID 208 (M): H 8.391 8.391 7.824 0.567 RESID 209 (N): N 120.351 120.351 123.429 -3.078 RESID 209 (N): HA 4.785 4.785 5.003 -0.218 RESID 209 (N): C 173.846 173.846 173.327 0.519 RESID 209 (N): CA 53.341 53.341 52.643 0.698 RESID 209 (N): CB 39.600 39.600 39.846 -0.247 RESID 209 (N): H 8.442 8.442 8.389 0.053 N HA C CA CB H RESID 100 (I): -0.812 0.060 0.776 0.177 0.969 0.153 RESID 101 (V): -3.929 0.125 -1.145 0.243 0.342 -0.244 RESID 102 (Q): -1.158 0.181 -1.598 -0.192 1.728 -0.214 RESID 103 (P): ----- 0.146 -0.188 -1.774 -0.308 ----- RESID 104 (D): 3.131 0.168 -1.740 1.977 -1.029 -0.136 RESID 106 (P): ----- -0.076 -2.559 -0.916 0.350 ----- RESID 107 (L): -1.609 -0.137 -0.515 0.903 3.127 -0.452 RESID 108 (E): -1.667 -0.158 -0.062 -0.590 -0.186 -0.181 RESID 109 (L): -0.598 0.381 0.103 1.052 0.076 0.226 RESID 110 (A): 0.638 0.015 0.046 0.283 1.146 0.574 RESID 111 (V): -7.927 0.583 -0.795 -2.123 2.095 -0.145 RESID 112 (E): -7.353 -0.089 0.304 0.536 1.292 0.234 RESID 113 (V): -1.650 0.200 0.085 -0.250 -1.373 0.331 RESID 114 (K): -0.982 -0.059 0.125 -0.684 -0.436 -0.134 RESID 115 (Q): -4.892 0.163 -1.307 -0.451 1.245 -0.023 RESID 116 (P): ----- 0.113 0.932 -0.139 -0.152 ----- RESID 117 (E): -0.303 0.082 -0.352 -0.335 -0.241 0.208 RESID 118 (D): -2.260 -0.109 -1.279 -0.579 -0.712 0.270 RESID 119 (R): -5.588 0.115 -0.945 -0.860 0.829 -0.413 RESID 120 (K): -2.162 0.124 -1.636 -0.567 -0.564 -0.279 RESID 121 (P): ----- 0.272 -0.507 0.136 1.370 ----- RESID 122 (Y): -6.952 -0.206 -0.533 -0.157 -0.645 -0.322 RESID 123 (L): -1.242 0.226 -1.178 -0.612 0.299 0.322 RESID 124 (W): -1.645 0.113 -0.860 0.359 1.020 0.252 RESID 125 (I): -0.844 0.253 -1.147 -0.290 2.121 -0.398 RESID 126 (K): -2.715 -0.061 -0.570 0.893 0.081 0.096 RESID 127 (W): -5.929 -0.374 -0.540 2.558 -1.993 0.129 RESID 128 (S): -2.373 0.241 -1.524 1.257 -0.858 0.025 RESID 129 (P): ----- 0.091 ----- ----- ----- ----- RESID 130 (P): ----- 0.004 -1.358 -0.820 0.321 ----- RESID 131 (T): -2.267 -0.034 -0.882 -1.019 0.370 -0.199 RESID 132 (L): 2.624 -0.181 0.804 0.404 0.710 0.413 RESID 133 (I): -0.295 -0.301 0.453 0.726 -1.490 -0.052 RESID 134 (D): 1.622 0.192 0.988 -0.029 0.147 -0.033 RESID 135 (L): 0.650 0.046 0.245 0.559 0.063 -0.006 RESID 136 (K): -2.473 -0.025 0.224 0.342 -0.207 -0.265 RESID 137 (T): -0.577 -0.205 -0.562 0.777 0.070 0.221 RESID 138 (G): -2.403 ----- -2.016 -0.186 ----- -0.909 RESID 139 (W): -2.036 -0.218 0.031 0.140 1.932 -0.685 RESID 140 (F): -0.937 -0.030 -0.068 -1.451 -0.334 0.118 RESID 141 (T): 0.217 0.418 0.129 -1.100 1.597 -0.049 RESID 142 (L): -1.689 0.498 -0.972 -0.614 2.042 -0.328 RESID 143 (L): -6.502 -0.063 0.841 -1.101 1.830 0.516 RESID 144 (Y): -5.137 1.061 0.133 0.943 2.040 -0.128 RESID 145 (E): 1.014 0.356 -0.691 -0.313 1.866 -0.052 RESID 146 (I): -6.333 0.056 0.820 -1.528 1.224 -0.196 RESID 147 (R): -6.961 0.645 -1.374 -0.787 3.013 0.275 RESID 148 (L): -2.182 0.204 0.620 1.322 0.476 0.102 RESID 149 (K): 1.671 0.234 -0.773 0.263 -1.275 0.340 RESID 150 (P): ----- 0.285 0.469 0.023 -0.589 ----- RESID 151 (E): 5.047 -0.195 0.046 1.438 1.129 0.638 RESID 152 (K): -3.457 -0.111 1.316 0.552 -0.315 0.556 RESID 153 (A): -0.260 -0.235 0.316 0.585 0.224 0.064 RESID 154 (A): ----- -0.041 1.149 0.460 0.747 ----- RESID 155 (E): -2.592 0.157 0.371 0.070 -0.306 -0.146 RESID 156 (W): -0.734 -0.254 -0.144 -0.070 0.453 -0.015 RESID 157 (E): 0.425 -0.015 -0.552 0.285 -0.468 0.184 RESID 158 (I): -0.731 0.428 0.166 -0.488 0.898 -0.457 RESID 159 (H): -1.776 -0.154 -0.016 0.598 3.384 -0.126 RESID 160 (F): -1.484 0.558 -0.261 -0.755 -0.901 0.127 RESID 161 (A): 2.102 0.111 0.301 -1.044 -0.951 0.201 RESID 162 (G): -1.369 ----- 0.059 1.723 ----- -1.276 RESID 163 (Q): -1.246 0.595 2.250 0.437 0.949 0.415 RESID 164 (Q): 1.551 -0.129 -1.762 0.973 0.530 -0.063 RESID 165 (T): -5.811 -0.493 -1.071 -1.874 -1.524 -0.470 RESID 166 (E): -5.538 -0.189 0.080 -0.099 0.073 -0.756 RESID 167 (F): -1.583 -0.430 -0.981 2.070 1.687 0.046 RESID 168 (K): -2.134 0.204 -0.620 0.420 0.764 -0.655 RESID 169 (I): -1.384 0.112 0.398 0.133 0.245 0.178 RESID 170 (L): -0.569 0.052 -0.578 0.545 0.336 0.065 RESID 171 (S): -3.721 0.360 -0.202 -1.471 1.528 -0.684 RESID 172 (L): 2.338 -0.002 -1.233 -0.242 0.836 0.124 RESID 173 (H): -1.034 0.148 0.029 0.056 -0.265 -0.340 RESID 174 (P): ----- -0.137 0.844 -1.102 1.548 ----- RESID 175 (G): -3.478 ----- -0.178 1.435 ----- -1.385 RESID 176 (Q): -2.598 -0.260 -0.702 -0.128 -0.722 -0.721 RESID 177 (K): -0.005 0.281 0.281 -0.615 -0.767 -0.587 RESID 178 (Y): 3.043 0.095 0.181 0.649 -0.041 0.101 RESID 179 (L): -4.439 -0.060 0.201 1.471 3.504 0.057 RESID 180 (V): 0.725 0.080 0.262 1.333 0.433 -0.688 RESID 181 (Q): -0.625 -0.438 -0.860 0.401 2.583 0.687 RESID 182 (V): -5.153 0.379 -1.534 0.091 2.015 -0.218 RESID 183 (R): -4.986 0.112 -0.153 0.450 -0.088 -0.218 RESID 184 (C): -6.219 1.467 -1.323 0.232 2.815 0.500 RESID 185 (K): -1.175 -0.032 -2.248 -0.522 1.546 0.571 RESID 186 (P): ----- 0.146 0.097 -1.365 -1.580 ----- RESID 187 (D): 3.688 0.592 0.018 0.699 -0.271 -0.101 RESID 188 (H): -0.118 0.022 0.197 0.072 -0.378 0.259 RESID 189 (G): 3.463 ----- 0.003 -1.094 ----- 0.019 RESID 190 (Y): 5.378 -0.104 1.129 -0.552 1.773 0.681 RESID 191 (W): -6.092 0.061 2.760 -0.780 1.127 -0.768 RESID 192 (S): -1.957 0.117 -0.409 0.060 3.643 1.718 RESID 193 (A): -2.679 0.142 3.210 -0.743 0.712 1.269 RESID 194 (W): 1.741 -0.422 1.770 0.765 -0.874 -0.009 RESID 195 (S): 4.085 -0.310 -2.720 -1.134 -0.612 0.612 RESID 196 (P): ----- 0.017 2.637 0.979 1.116 ----- RESID 197 (A): -0.563 0.317 1.029 0.721 -0.321 0.868 RESID 198 (T): -3.367 -0.124 -1.503 -0.973 0.912 -0.333 RESID 199 (F): -2.889 0.951 -0.762 -1.924 1.797 -0.563 RESID 200 (I): -6.288 0.089 -2.215 -1.689 -1.098 -0.128 RESID 201 (Q): 0.037 -0.002 -0.902 -0.155 -0.528 0.080 RESID 202 (I): 1.900 -0.002 0.804 -1.001 -1.490 -0.019 RESID 203 (P): ----- -0.027 ----- ----- 0.646 ----- RESID 204 (S): -2.142 -0.048 -1.055 -0.273 -0.016 -0.834 RESID 205 (D): 0.396 0.063 0.039 0.030 0.591 0.152 RESID 206 (F): -1.333 0.188 -0.628 -2.249 0.504 -0.082 RESID 207 (T): 1.447 0.194 -0.515 -0.514 1.857 -0.245 RESID 208 (M): -3.837 0.238 -0.292 -0.559 0.669 0.567 RESID 209 (N): -3.078 -0.218 0.519 0.698 -0.247 0.053 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 97 Average Difference: 1.587 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 114 Average Difference: -0.081 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 108 Average Difference: 0.222 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 108 Average Difference: 0.065 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 105 Average Difference: -0.487 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 97 Average Difference: 0.022 +/- 0.474 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.683 -0.059 RESID 99 (Y): C 174.994 174.994 173.777 1.217 RESID 99 (Y): CA 57.524 57.524 56.791 0.733 RESID 99 (Y): CB 38.543 38.543 40.115 -1.572 RESID 100 (I): N 124.242 124.242 126.274 -2.032 RESID 100 (I): HA 4.058 4.058 4.103 -0.045 RESID 100 (I): C 174.994 174.994 175.157 -0.163 RESID 100 (I): CA 60.621 60.621 60.708 -0.087 RESID 100 (I): CB 38.685 38.685 36.008 2.677 RESID 100 (I): H 8.034 8.034 7.985 0.049 RESID 101 (V): N 123.770 123.770 123.388 0.382 RESID 101 (V): HA 4.024 4.024 4.162 -0.138 RESID 101 (V): C 174.457 174.457 174.877 -0.420 RESID 101 (V): CA 62.142 62.142 61.223 0.919 RESID 101 (V): CB 32.961 32.961 32.538 0.423 RESID 101 (V): H 7.858 7.858 7.566 0.292 RESID 102 (Q): N 124.937 124.937 125.134 -0.197 RESID 102 (Q): HA 4.859 4.859 4.677 0.182 RESID 102 (Q): C 173.189 173.189 174.053 -0.864 RESID 102 (Q): CA 52.458 52.458 52.922 -0.464 RESID 102 (Q): CB 30.185 30.185 28.338 1.847 RESID 102 (Q): H 8.269 8.269 8.459 -0.190 RESID 103 (P): HA 4.533 4.533 4.373 0.160 RESID 103 (P): C 175.646 175.646 176.385 -0.739 RESID 103 (P): CA 62.290 62.290 63.803 -1.513 RESID 103 (P): CB 31.983 31.983 32.269 -0.286 RESID 104 (D): N 120.340 120.340 118.131 2.209 RESID 104 (D): HA 4.851 4.851 4.942 -0.091 RESID 104 (D): C 171.565 171.565 173.779 -2.214 RESID 104 (D): CA 53.742 53.742 52.018 1.724 RESID 104 (D): CB 40.258 40.258 42.065 -1.807 RESID 104 (D): H 7.897 7.897 8.139 -0.242 RESID 106 (P): HA 4.332 4.332 4.599 -0.267 RESID 106 (P): C 174.091 174.091 176.529 -2.438 RESID 106 (P): CA 62.569 62.569 63.175 -0.606 RESID 106 (P): CB 32.391 32.391 31.787 0.604 RESID 107 (L): N 118.910 118.910 119.688 -0.778 RESID 107 (L): HA 4.642 4.642 4.903 -0.261 RESID 107 (L): C 175.964 175.964 175.891 0.073 RESID 107 (L): CA 53.919 53.919 53.215 0.704 RESID 107 (L): CB 46.315 46.315 45.069 1.246 RESID 107 (L): H 7.793 7.793 8.439 -0.646 RESID 108 (E): N 113.307 113.307 115.966 -2.659 RESID 108 (E): HA 3.805 3.805 3.977 -0.172 RESID 108 (E): C 175.118 175.118 175.116 0.002 RESID 108 (E): CA 56.418 56.418 57.067 -0.649 RESID 108 (E): CB 27.789 27.789 27.808 -0.019 RESID 108 (E): H 8.539 8.539 8.709 -0.170 RESID 109 (L): N 120.420 120.420 121.325 -0.905 RESID 109 (L): HA 4.903 4.903 4.517 0.386 RESID 109 (L): C 176.238 176.238 175.858 0.380 RESID 109 (L): CA 56.228 56.228 54.885 1.343 RESID 109 (L): CB 42.021 42.021 41.853 0.168 RESID 109 (L): H 8.053 8.053 8.055 -0.002 RESID 110 (A): N 132.286 132.286 131.692 0.594 RESID 110 (A): HA 4.833 4.833 4.695 0.138 RESID 110 (A): C 175.560 175.560 175.515 0.045 RESID 110 (A): CA 51.152 51.152 51.404 -0.251 RESID 110 (A): CB 21.788 21.788 20.043 1.745 RESID 110 (A): H 9.653 9.653 8.837 0.816 RESID 111 (V): N 116.305 116.305 125.457 -9.152 RESID 111 (V): HA 5.293 5.293 4.947 0.346 RESID 111 (V): C 174.459 174.459 175.605 -1.146 RESID 111 (V): CA 59.146 59.146 61.039 -1.893 RESID 111 (V): CB 35.256 35.256 34.304 0.952 RESID 111 (V): H 8.477 8.477 8.536 -0.059 RESID 112 (E): N 122.235 122.235 125.215 -2.980 RESID 112 (E): HA 4.659 4.659 4.724 -0.065 RESID 112 (E): C 174.581 174.581 174.132 0.449 RESID 112 (E): CA 55.224 55.224 54.070 1.154 RESID 112 (E): CB 34.744 34.744 33.275 1.469 RESID 112 (E): H 8.947 8.947 8.929 0.018 RESID 113 (V): N 124.568 124.568 121.425 3.143 RESID 113 (V): HA 4.441 4.441 4.514 -0.073 RESID 113 (V): C 175.480 175.480 174.824 0.656 RESID 113 (V): CA 62.281 62.281 60.863 1.418 RESID 113 (V): CB 31.565 31.565 33.412 -1.847 RESID 113 (V): H 9.044 9.044 8.608 0.436 RESID 114 (K): N 128.676 128.676 128.789 -0.113 RESID 114 (K): HA 4.403 4.403 4.461 -0.058 RESID 114 (K): C 174.547 174.547 174.840 -0.293 RESID 114 (K): CA 53.518 53.518 53.758 -0.240 RESID 114 (K): CB 32.995 32.995 32.854 0.141 RESID 114 (K): H 8.788 8.788 8.834 -0.046 RESID 115 (Q): N 119.854 119.854 125.077 -5.223 RESID 115 (Q): HA 4.691 4.691 4.581 0.110 RESID 115 (Q): C 172.587 172.587 173.980 -1.393 RESID 115 (Q): CA 52.787 52.787 53.724 -0.937 RESID 115 (Q): CB 30.109 30.109 28.464 1.645 RESID 115 (Q): H 8.537 8.537 8.643 -0.106 RESID 116 (P): HA 4.526 4.526 4.323 0.203 RESID 116 (P): C 176.958 176.958 176.303 0.655 RESID 116 (P): CA 62.106 62.106 63.579 -1.473 RESID 116 (P): CB 32.375 32.375 32.420 -0.046 RESID 117 (E): N 119.774 119.774 114.867 4.907 RESID 117 (E): HA 4.079 4.079 4.216 -0.137 RESID 117 (E): C 176.961 176.961 176.250 0.711 RESID 117 (E): CA 58.256 58.256 56.969 1.286 RESID 117 (E): CB 29.653 29.653 29.450 0.204 RESID 117 (E): H 8.806 8.806 8.017 0.789 RESID 118 (D): N 116.513 116.513 119.941 -3.428 RESID 118 (D): HA 4.482 4.482 4.545 -0.063 RESID 118 (D): C 175.271 175.271 176.663 -1.392 RESID 118 (D): CA 54.231 54.231 54.944 -0.713 RESID 118 (D): CB 40.460 40.460 41.160 -0.700 RESID 118 (D): H 8.449 8.449 8.341 0.108 RESID 119 (R): N 115.342 115.342 120.873 -5.531 RESID 119 (R): HA 4.491 4.491 4.325 0.166 RESID 119 (R): C 174.745 174.745 175.992 -1.247 RESID 119 (R): CA 54.806 54.806 55.860 -1.054 RESID 119 (R): CB 32.004 32.004 30.723 1.281 RESID 119 (R): H 7.448 7.448 8.025 -0.577 RESID 120 (K): N 119.981 119.981 124.065 -4.084 RESID 120 (K): HA 4.489 4.489 4.370 0.119 RESID 120 (K): C 173.641 173.641 175.081 -1.440 RESID 120 (K): CA 54.621 54.621 54.656 -0.035 RESID 120 (K): CB 31.611 31.611 31.816 -0.205 RESID 120 (K): H 7.982 7.982 8.418 -0.436 RESID 121 (P): HA 4.813 4.813 4.555 0.258 RESID 121 (P): C 174.901 174.901 175.334 -0.433 RESID 121 (P): CA 62.720 62.720 62.867 -0.147 RESID 121 (P): CB 33.066 33.066 31.496 1.570 RESID 122 (Y): N 111.573 111.573 119.358 -7.785 RESID 122 (Y): HA 5.134 5.134 5.252 -0.118 RESID 122 (Y): C 172.672 172.672 173.229 -0.557 RESID 122 (Y): CA 55.650 55.650 55.586 0.064 RESID 122 (Y): CB 40.394 40.394 41.002 -0.608 RESID 122 (Y): H 8.287 8.287 8.379 -0.092 RESID 123 (L): N 120.288 120.288 122.132 -1.844 RESID 123 (L): HA 4.907 4.907 4.767 0.140 RESID 123 (L): C 174.277 174.277 175.426 -1.149 RESID 123 (L): CA 53.789 53.789 54.611 -0.822 RESID 123 (L): CB 44.717 44.717 44.443 0.274 RESID 123 (L): H 9.073 9.073 8.693 0.380 RESID 124 (W): N 130.187 130.187 131.279 -1.092 RESID 124 (W): HA 5.555 5.555 5.470 0.085 RESID 124 (W): C 173.810 173.810 174.508 -0.698 RESID 124 (W): CA 55.161 55.161 54.758 0.403 RESID 124 (W): CB 31.383 31.383 31.027 0.356 RESID 124 (W): H 9.628 9.628 9.529 0.099 RESID 125 (I): N 128.941 128.941 129.624 -0.683 RESID 125 (I): HA 4.814 4.814 4.308 0.506 RESID 125 (I): C 173.004 173.004 173.840 -0.836 RESID 125 (I): CA 60.152 60.152 60.418 -0.266 RESID 125 (I): CB 41.018 41.018 38.707 2.311 RESID 125 (I): H 8.867 8.867 9.297 -0.430 RESID 126 (K): N 124.705 124.705 127.921 -3.216 RESID 126 (K): HA 4.553 4.553 4.548 0.005 RESID 126 (K): C 173.764 173.764 174.384 -0.620 RESID 126 (K): CA 55.137 55.137 53.923 1.214 RESID 126 (K): CB 35.952 35.952 35.504 0.448 RESID 126 (K): H 8.789 8.789 8.503 0.286 RESID 127 (W): N 118.127 118.127 125.468 -7.341 RESID 127 (W): HA 5.010 5.010 5.445 -0.435 RESID 127 (W): C 173.354 173.354 175.487 -2.133 RESID 127 (W): CA 57.079 57.079 53.675 3.404 RESID 127 (W): CB 29.480 29.480 31.331 -1.851 RESID 127 (W): H 7.408 7.408 7.319 0.089 RESID 128 (S): N 113.791 113.791 117.668 -3.877 RESID 128 (S): HA 5.137 5.137 4.890 0.247 RESID 128 (S): C 171.258 171.258 173.269 -2.011 RESID 128 (S): CA 55.299 55.299 56.255 -0.956 RESID 128 (S): CB 63.849 63.849 63.634 0.215 RESID 128 (S): H 8.972 8.972 9.124 -0.152 RESID 129 (P): HA 4.953 4.953 4.964 -0.011 RESID 130 (P): HA 4.515 4.515 4.479 0.036 RESID 130 (P): C 176.322 176.322 176.732 -0.410 RESID 130 (P): CA 62.668 62.668 63.396 -0.728 RESID 130 (P): CB 32.077 32.077 32.305 -0.228 RESID 131 (T): N 113.844 113.844 114.413 -0.569 RESID 131 (T): HA 4.147 4.147 4.171 -0.024 RESID 131 (T): C 174.576 174.576 175.170 -0.594 RESID 131 (T): CA 62.833 62.833 63.778 -0.945 RESID 131 (T): CB 69.346 69.346 69.073 0.273 RESID 131 (T): H 8.128 8.128 8.327 -0.199 RESID 132 (L): N 125.831 125.831 122.489 3.342 RESID 132 (L): HA 4.432 4.432 4.582 -0.150 RESID 132 (L): C 176.794 176.794 176.026 0.768 RESID 132 (L): CA 54.799 54.799 54.429 0.370 RESID 132 (L): CB 42.344 42.344 42.408 -0.064 RESID 132 (L): H 8.336 8.336 7.857 0.479 RESID 133 (I): N 121.733 121.733 122.177 -0.444 RESID 133 (I): HA 4.070 4.070 4.262 -0.192 RESID 133 (I): C 175.690 175.690 175.997 -0.307 RESID 133 (I): CA 61.695 61.695 61.352 0.343 RESID 133 (I): CB 38.553 38.553 39.191 -0.637 RESID 133 (I): H 8.054 8.054 8.607 -0.553 RESID 134 (D): N 121.852 121.852 120.485 1.367 RESID 134 (D): HA 4.573 4.573 4.542 0.031 RESID 134 (D): C 176.011 176.011 175.732 0.279 RESID 134 (D): CA 54.346 54.346 54.422 -0.076 RESID 134 (D): CB 41.096 41.096 41.170 -0.074 RESID 134 (D): H 8.254 8.254 8.333 -0.079 RESID 135 (L): N 122.044 122.044 124.501 -2.457 RESID 135 (L): HA 4.225 4.225 4.843 -0.618 RESID 135 (L): C 177.779 177.779 177.531 0.248 RESID 135 (L): CA 55.748 55.748 55.067 0.681 RESID 135 (L): CB 42.220 42.220 41.707 0.513 RESID 135 (L): H 8.052 8.052 8.505 -0.453 RESID 136 (K): N 119.589 119.589 124.550 -4.961 RESID 136 (K): HA 4.225 4.225 4.174 0.051 RESID 136 (K): C 177.024 177.024 177.021 0.003 RESID 136 (K): CA 57.161 57.161 58.282 -1.121 RESID 136 (K): CB 32.220 32.220 32.898 -0.678 RESID 136 (K): H 8.295 8.295 8.818 -0.523 RESID 137 (T): N 112.003 112.003 110.571 1.432 RESID 137 (T): HA 4.189 4.189 4.512 -0.323 RESID 137 (T): C 174.914 174.914 175.479 -0.565 RESID 137 (T): CA 62.152 62.152 60.088 2.064 RESID 137 (T): CB 69.513 69.513 70.650 -1.137 RESID 137 (T): H 7.787 7.787 7.444 0.343 RESID 138 (G): N 109.975 109.975 111.596 -1.621 RESID 138 (G): C 173.470 173.470 174.916 -1.446 RESID 138 (G): CA 45.370 45.370 45.524 -0.154 RESID 138 (G): H 8.017 8.017 8.669 -0.652 RESID 139 (W): N 119.581 119.581 120.673 -1.092 RESID 139 (W): HA 4.634 4.634 4.591 0.043 RESID 139 (W): C 175.349 175.349 175.346 0.003 RESID 139 (W): CA 56.762 56.762 57.675 -0.913 RESID 139 (W): CB 29.199 29.199 29.448 -0.249 RESID 139 (W): H 7.787 7.787 7.349 0.438 RESID 140 (F): N 119.509 119.509 121.492 -1.983 RESID 140 (F): HA 4.675 4.675 4.822 -0.147 RESID 140 (F): C 174.658 174.658 173.396 1.262 RESID 140 (F): CA 57.106 57.106 57.332 -0.226 RESID 140 (F): CB 40.150 40.150 39.721 0.429 RESID 140 (F): H 7.871 7.871 7.635 0.236 RESID 141 (T): N 116.290 116.290 122.797 -6.507 RESID 141 (T): HA 4.323 4.323 4.107 0.216 RESID 141 (T): C 173.009 173.009 172.667 0.342 RESID 141 (T): CA 61.830 61.830 61.012 0.818 RESID 141 (T): CB 70.489 70.489 72.457 -1.968 RESID 141 (T): H 8.380 8.380 8.200 0.180 RESID 142 (L): N 124.270 124.270 123.730 0.540 RESID 142 (L): HA 4.519 4.519 4.730 -0.211 RESID 142 (L): C 174.651 174.651 175.078 -0.427 RESID 142 (L): CA 53.847 53.847 53.740 0.106 RESID 142 (L): CB 44.418 44.418 42.810 1.608 RESID 142 (L): H 7.972 7.972 8.023 -0.051 RESID 143 (L): N 120.086 120.086 122.676 -2.590 RESID 143 (L): HA 4.666 4.666 4.741 -0.075 RESID 143 (L): C 176.553 176.553 176.969 -0.416 RESID 143 (L): CA 52.236 52.236 52.849 -0.612 RESID 143 (L): CB 44.725 44.725 42.689 2.036 RESID 143 (L): H 8.330 8.330 7.908 0.422 RESID 144 (Y): N 115.644 115.644 121.048 -5.404 RESID 144 (Y): HA 5.650 5.650 4.805 0.845 RESID 144 (Y): C 175.013 175.013 174.321 0.692 RESID 144 (Y): CA 57.301 57.301 56.591 0.710 RESID 144 (Y): CB 43.200 43.200 41.394 1.806 RESID 144 (Y): H 8.674 8.674 8.842 -0.168 RESID 145 (E): N 120.669 120.669 120.986 -0.317 RESID 145 (E): HA 4.835 4.835 4.617 0.218 RESID 145 (E): C 173.623 173.623 174.424 -0.801 RESID 145 (E): CA 54.810 54.810 54.586 0.224 RESID 145 (E): CB 35.923 35.923 34.490 1.433 RESID 145 (E): H 8.186 8.186 8.869 -0.683 RESID 146 (I): N 118.773 118.773 125.116 -6.343 RESID 146 (I): HA 5.069 5.069 5.113 -0.044 RESID 146 (I): C 174.840 174.840 174.285 0.555 RESID 146 (I): CA 58.375 58.375 59.734 -1.359 RESID 146 (I): CB 42.256 42.256 40.795 1.461 RESID 146 (I): H 8.707 8.707 8.903 -0.196 RESID 147 (R): N 120.594 120.594 127.554 -6.960 RESID 147 (R): HA 5.882 5.882 5.170 0.712 RESID 147 (R): C 172.997 172.997 174.444 -1.447 RESID 147 (R): CA 53.454 53.454 54.291 -0.837 RESID 147 (R): CB 34.273 34.273 31.137 3.136 RESID 147 (R): H 8.922 8.922 8.685 0.237 RESID 148 (L): N 119.958 119.958 122.374 -2.416 RESID 148 (L): HA 6.200 6.200 6.039 0.161 RESID 148 (L): C 175.544 175.544 174.769 0.775 RESID 148 (L): CA 54.601 54.601 53.571 1.030 RESID 148 (L): CB 46.908 46.908 46.643 0.265 RESID 148 (L): H 9.242 9.242 9.274 -0.032 RESID 149 (K): N 116.000 116.000 115.646 0.354 RESID 149 (K): HA 4.945 4.945 4.766 0.179 RESID 149 (K): C 172.459 172.459 173.417 -0.958 RESID 149 (K): CA 54.828 54.828 54.222 0.606 RESID 149 (K): CB 32.809 32.809 34.336 -1.527 RESID 149 (K): H 8.399 8.399 8.441 -0.042 RESID 150 (P): HA 4.103 4.103 4.296 -0.193 RESID 150 (P): C 178.630 178.630 178.252 0.378 RESID 150 (P): CA 61.651 61.651 61.657 -0.007 RESID 150 (P): CB 31.521 31.521 32.128 -0.607 RESID 151 (E): N 125.100 125.100 120.173 4.927 RESID 151 (E): HA 3.580 3.580 3.842 -0.262 RESID 151 (E): C 176.912 176.912 177.517 -0.605 RESID 151 (E): CA 60.163 60.163 59.161 1.002 RESID 151 (E): CB 30.024 30.024 28.870 1.154 RESID 151 (E): H 8.865 8.865 8.403 0.462 RESID 152 (K): N 113.857 113.857 118.371 -4.514 RESID 152 (K): HA 4.150 4.150 4.214 -0.064 RESID 152 (K): C 176.530 176.530 175.222 1.308 RESID 152 (K): CA 56.088 56.088 55.443 0.645 RESID 152 (K): CB 31.681 31.681 31.692 -0.011 RESID 152 (K): H 8.356 8.356 8.133 0.223 RESID 153 (A): N 121.720 121.720 121.501 0.219 RESID 153 (A): HA 4.252 4.252 4.532 -0.280 RESID 153 (A): C 177.098 177.098 176.565 0.533 RESID 153 (A): CA 51.651 51.651 50.824 0.827 RESID 153 (A): CB 20.289 20.289 20.532 -0.243 RESID 153 (A): H 7.359 7.359 7.128 0.231 RESID 154 (A): HA 4.171 4.171 4.206 -0.035 RESID 154 (A): C 177.719 177.719 177.872 -0.153 RESID 154 (A): CA 53.285 53.285 52.861 0.424 RESID 154 (A): CB 19.767 19.767 19.079 0.688 RESID 155 (E): N 115.658 115.658 118.197 -2.539 RESID 155 (E): HA 4.556 4.556 4.373 0.183 RESID 155 (E): C 174.857 174.857 174.886 -0.029 RESID 155 (E): CA 54.771 54.771 55.231 -0.460 RESID 155 (E): CB 32.247 32.247 30.708 1.539 RESID 155 (E): H 7.527 7.527 7.895 -0.368 RESID 156 (W): N 121.007 121.007 121.081 -0.074 RESID 156 (W): HA 4.334 4.334 4.615 -0.281 RESID 156 (W): C 176.227 176.227 176.442 -0.215 RESID 156 (W): CA 56.986 56.986 56.941 0.044 RESID 156 (W): CB 31.064 31.064 30.794 0.270 RESID 156 (W): H 8.499 8.499 8.408 0.091 RESID 157 (E): N 123.107 123.107 123.211 -0.104 RESID 157 (E): HA 4.689 4.689 4.657 0.032 RESID 157 (E): C 174.904 174.904 175.737 -0.833 RESID 157 (E): CA 55.797 55.797 55.683 0.114 RESID 157 (E): CB 31.671 31.671 31.637 0.035 RESID 157 (E): H 8.930 8.930 9.283 -0.353 RESID 158 (I): N 124.822 124.822 126.282 -1.460 RESID 158 (I): HA 4.972 4.972 4.491 0.481 RESID 158 (I): C 175.938 175.938 175.760 0.178 RESID 158 (I): CA 60.029 60.029 60.731 -0.702 RESID 158 (I): CB 39.652 39.652 38.657 0.995 RESID 158 (I): H 8.371 8.371 8.849 -0.478 RESID 159 (H): N 125.647 125.647 127.652 -2.005 RESID 159 (H): HA 4.750 4.750 4.935 -0.185 RESID 159 (H): C 173.704 173.704 173.741 -0.037 RESID 159 (H): CA 54.910 54.910 54.207 0.703 RESID 159 (H): CB 34.940 34.940 31.798 3.142 RESID 159 (H): H 9.326 9.326 9.463 -0.137 RESID 160 (F): N 124.930 124.930 126.813 -1.883 RESID 160 (F): HA 4.897 4.897 4.357 0.540 RESID 160 (F): C 174.606 174.606 175.157 -0.551 RESID 160 (F): CA 58.097 58.097 58.823 -0.726 RESID 160 (F): CB 39.192 39.192 39.634 -0.442 RESID 160 (F): H 9.207 9.207 9.128 0.079 RESID 161 (A): N 130.696 130.696 130.495 0.201 RESID 161 (A): HA 4.645 4.645 4.152 0.493 RESID 161 (A): C 177.327 177.327 177.201 0.126 RESID 161 (A): CA 51.333 51.333 52.739 -1.406 RESID 161 (A): CB 19.696 19.696 20.044 -0.348 RESID 161 (A): H 8.371 8.371 8.201 0.170 RESID 162 (G): N 105.725 105.725 107.320 -1.595 RESID 162 (G): C 173.920 173.920 173.332 0.588 RESID 162 (G): CA 47.245 47.245 45.183 2.062 RESID 162 (G): H 6.059 6.059 7.355 -1.296 RESID 163 (Q): N 122.418 122.418 124.847 -2.429 RESID 163 (Q): HA 5.120 5.120 4.635 0.485 RESID 163 (Q): C 176.832 176.832 174.867 1.965 RESID 163 (Q): CA 55.887 55.887 55.048 0.839 RESID 163 (Q): CB 30.063 30.063 27.701 2.362 RESID 163 (Q): H 9.029 9.029 8.605 0.424 RESID 164 (Q): N 119.220 119.220 120.561 -1.341 RESID 164 (Q): HA 4.373 4.373 4.594 -0.221 RESID 164 (Q): C 173.020 173.020 174.160 -1.140 RESID 164 (Q): CA 56.025 56.025 54.973 1.052 RESID 164 (Q): CB 30.868 30.868 31.160 -0.292 RESID 164 (Q): H 7.746 7.746 7.859 -0.113 RESID 165 (T): N 104.368 104.368 108.005 -3.637 RESID 165 (T): HA 3.264 3.264 3.684 -0.420 RESID 165 (T): C 171.726 171.726 172.384 -0.658 RESID 165 (T): CA 58.963 58.963 61.088 -2.125 RESID 165 (T): CB 66.777 66.777 68.793 -2.016 RESID 165 (T): H 7.716 7.716 8.279 -0.563 RESID 166 (E): N 113.260 113.260 119.256 -5.996 RESID 166 (E): HA 4.597 4.597 4.698 -0.101 RESID 166 (E): C 174.977 174.977 174.171 0.806 RESID 166 (E): CA 53.742 53.742 54.169 -0.427 RESID 166 (E): CB 33.177 33.177 31.332 1.845 RESID 166 (E): H 6.562 6.562 7.476 -0.914 RESID 167 (F): N 122.043 122.043 125.812 -3.769 RESID 167 (F): HA 4.545 4.545 4.928 -0.383 RESID 167 (F): C 172.620 172.620 173.647 -1.027 RESID 167 (F): CA 58.957 58.957 56.648 2.309 RESID 167 (F): CB 45.667 45.667 43.018 2.649 RESID 167 (F): H 9.385 9.385 9.004 0.381 RESID 168 (K): N 122.342 122.342 123.737 -1.395 RESID 168 (K): HA 5.667 5.667 5.522 0.145 RESID 168 (K): C 174.656 174.656 175.234 -0.578 RESID 168 (K): CA 54.701 54.701 54.198 0.503 RESID 168 (K): CB 35.338 35.338 35.182 0.156 RESID 168 (K): H 7.129 7.129 7.484 -0.355 RESID 169 (I): N 122.191 122.191 123.259 -1.068 RESID 169 (I): HA 4.334 4.334 4.232 0.102 RESID 169 (I): C 175.258 175.258 174.875 0.383 RESID 169 (I): CA 59.091 59.091 58.868 0.223 RESID 169 (I): CB 39.295 39.295 39.293 0.002 RESID 169 (I): H 8.978 8.978 8.897 0.081 RESID 170 (L): N 126.298 126.298 126.375 -0.077 RESID 170 (L): HA 4.647 4.647 4.588 0.059 RESID 170 (L): C 176.979 176.979 177.779 -0.800 RESID 170 (L): CA 56.171 56.171 55.556 0.615 RESID 170 (L): CB 43.187 43.187 42.768 0.419 RESID 170 (L): H 8.647 8.647 8.568 0.079 RESID 171 (S): N 112.997 112.997 116.412 -3.415 RESID 171 (S): HA 4.792 4.792 4.486 0.306 RESID 171 (S): C 172.975 172.975 173.591 -0.616 RESID 171 (S): CA 57.259 57.259 58.785 -1.526 RESID 171 (S): CB 62.829 62.829 62.160 0.669 RESID 171 (S): H 7.438 7.438 8.084 -0.646 RESID 172 (L): N 124.862 124.862 124.269 0.593 RESID 172 (L): HA 4.454 4.454 4.426 0.028 RESID 172 (L): C 175.166 175.166 176.168 -1.002 RESID 172 (L): CA 53.276 53.276 53.708 -0.432 RESID 172 (L): CB 45.925 45.925 44.730 1.195 RESID 172 (L): H 7.932 7.932 7.834 0.098 RESID 173 (H): N 120.512 120.512 121.382 -0.870 RESID 173 (H): HA 5.027 5.027 4.856 0.171 RESID 173 (H): C 173.227 173.227 173.064 0.163 RESID 173 (H): CA 53.512 53.512 53.192 0.320 RESID 173 (H): CB 30.896 30.896 31.566 -0.670 RESID 173 (H): H 8.350 8.350 8.800 -0.450 RESID 174 (P): HA 4.194 4.194 4.139 0.055 RESID 174 (P): C 178.280 178.280 177.401 0.879 RESID 174 (P): CA 63.005 63.005 64.016 -1.010 RESID 174 (P): CB 32.946 32.946 31.602 1.345 RESID 175 (G): N 109.449 109.449 113.306 -3.857 RESID 175 (G): C 173.983 173.983 173.898 0.085 RESID 175 (G): CA 46.309 46.309 44.819 1.490 RESID 175 (G): H 7.323 7.323 8.877 -1.554 RESID 176 (Q): N 116.806 116.806 119.058 -2.252 RESID 176 (Q): HA 4.564 4.564 4.625 -0.061 RESID 176 (Q): C 174.210 174.210 174.553 -0.343 RESID 176 (Q): CA 54.321 54.321 54.325 -0.004 RESID 176 (Q): CB 30.805 30.805 32.254 -1.449 RESID 176 (Q): H 7.122 7.122 7.680 -0.558 RESID 177 (K): N 123.628 123.628 123.280 0.348 RESID 177 (K): HA 4.989 4.989 4.746 0.243 RESID 177 (K): C 175.461 175.461 175.072 0.389 RESID 177 (K): CA 55.580 55.580 55.998 -0.418 RESID 177 (K): CB 33.369 33.369 34.255 -0.886 RESID 177 (K): H 8.679 8.679 8.813 -0.134 RESID 178 (Y): N 126.820 126.820 123.960 2.860 RESID 178 (Y): HA 5.084 5.084 4.933 0.151 RESID 178 (Y): C 174.883 174.883 174.588 0.295 RESID 178 (Y): CA 57.082 57.082 56.705 0.377 RESID 178 (Y): CB 41.952 41.952 42.104 -0.152 RESID 178 (Y): H 9.407 9.407 9.393 0.014 RESID 179 (L): N 119.285 119.285 123.373 -4.088 RESID 179 (L): HA 4.993 4.993 5.085 -0.092 RESID 179 (L): C 176.372 176.372 176.209 0.163 RESID 179 (L): CA 54.686 54.686 53.015 1.671 RESID 179 (L): CB 45.287 45.287 42.217 3.070 RESID 179 (L): H 8.457 8.457 8.961 -0.504 RESID 180 (V): N 119.136 119.136 119.019 0.117 RESID 180 (V): HA 5.167 5.167 5.082 0.085 RESID 180 (V): C 175.007 175.007 174.557 0.450 RESID 180 (V): CA 60.829 60.829 59.507 1.322 RESID 180 (V): CB 35.132 35.132 35.338 -0.206 RESID 180 (V): H 8.442 8.442 8.916 -0.474 RESID 181 (Q): N 121.769 121.769 123.141 -1.372 RESID 181 (Q): HA 4.365 4.365 5.065 -0.700 RESID 181 (Q): C 172.935 172.935 173.885 -0.950 RESID 181 (Q): CA 55.052 55.052 54.325 0.727 RESID 181 (Q): CB 36.079 36.079 33.537 2.542 RESID 181 (Q): H 8.986 8.986 8.608 0.378 RESID 182 (V): N 116.946 116.946 121.212 -4.266 RESID 182 (V): HA 5.444 5.444 5.048 0.396 RESID 182 (V): C 172.842 172.842 174.182 -1.340 RESID 182 (V): CA 59.501 59.501 59.693 -0.192 RESID 182 (V): CB 35.973 35.973 33.709 2.264 RESID 182 (V): H 8.425 8.425 8.595 -0.169 RESID 183 (R): N 122.701 122.701 125.638 -2.937 RESID 183 (R): HA 4.586 4.586 4.319 0.267 RESID 183 (R): C 173.613 173.613 173.190 0.423 RESID 183 (R): CA 54.760 54.760 52.615 2.145 RESID 183 (R): CB 33.484 33.484 33.717 -0.233 RESID 183 (R): H 8.853 8.853 8.665 0.188 RESID 184 (C): N 113.995 113.995 119.133 -5.138 RESID 184 (C): HA 6.281 6.281 5.212 1.069 RESID 184 (C): C 172.060 172.060 173.245 -1.185 RESID 184 (C): CA 54.763 54.763 56.509 -1.746 RESID 184 (C): CB 34.453 34.453 30.847 3.606 RESID 184 (C): H 8.869 8.869 8.330 0.539 RESID 185 (K): N 119.231 119.231 125.701 -6.470 RESID 185 (K): HA 4.650 4.650 4.957 -0.307 RESID 185 (K): C 172.274 172.274 174.137 -1.863 RESID 185 (K): CA 53.192 53.192 53.403 -0.211 RESID 185 (K): CB 33.530 33.530 32.883 0.647 RESID 185 (K): H 8.680 8.680 8.212 0.468 RESID 186 (P): HA 4.874 4.874 4.372 0.502 RESID 186 (P): C 177.163 177.163 177.379 -0.216 RESID 186 (P): CA 60.867 60.867 62.836 -1.969 RESID 186 (P): CB 31.041 31.041 32.644 -1.603 RESID 187 (D): N 121.615 121.615 119.074 2.541 RESID 187 (D): HA 4.571 4.571 4.310 0.261 RESID 187 (D): C 176.587 176.587 176.432 0.155 RESID 187 (D): CA 56.898 56.898 56.509 0.389 RESID 187 (D): CB 40.161 40.161 41.043 -0.882 RESID 187 (D): H 8.377 8.377 8.800 -0.423 RESID 188 (H): N 115.767 115.767 117.103 -1.336 RESID 188 (H): HA 4.487 4.487 4.778 -0.291 RESID 188 (H): C 174.877 174.877 174.314 0.563 RESID 188 (H): CA 56.060 56.060 55.875 0.185 RESID 188 (H): CB 29.064 29.064 29.247 -0.183 RESID 188 (H): H 8.020 8.020 8.336 -0.316 RESID 189 (G): N 108.492 108.492 106.475 2.017 RESID 189 (G): C 171.977 171.977 171.605 0.372 RESID 189 (G): CA 44.356 44.356 45.111 -0.755 RESID 189 (G): H 7.648 7.648 7.655 -0.007 RESID 190 (Y): N 120.823 120.823 115.548 5.275 RESID 190 (Y): HA 4.589 4.589 4.743 -0.154 RESID 190 (Y): C 174.685 174.685 173.170 1.515 RESID 190 (Y): CA 55.924 55.924 56.621 -0.697 RESID 190 (Y): CB 40.462 40.462 40.368 0.094 RESID 190 (Y): H 8.265 8.265 7.845 0.420 RESID 191 (W): N 117.501 117.501 120.445 -2.944 RESID 191 (W): HA 4.399 4.399 4.907 -0.508 RESID 191 (W): C 178.522 178.522 175.258 3.264 RESID 191 (W): CA 57.620 57.620 56.106 1.514 RESID 191 (W): CB 30.530 30.530 30.727 -0.197 RESID 191 (W): H 7.637 7.637 7.699 -0.062 RESID 192 (S): N 117.327 117.327 116.642 0.685 RESID 192 (S): HA 4.314 4.314 4.473 -0.159 RESID 192 (S): C 173.924 173.924 173.757 0.167 RESID 192 (S): CA 57.840 57.840 58.456 -0.616 RESID 192 (S): CB 67.312 67.312 64.181 3.131 RESID 192 (S): H 9.755 9.755 8.546 1.209 RESID 193 (A): N 120.747 120.747 123.971 -3.224 RESID 193 (A): HA 4.134 4.134 4.778 -0.644 RESID 193 (A): C 178.311 178.311 174.539 3.772 RESID 193 (A): CA 52.387 52.387 51.736 0.651 RESID 193 (A): CB 18.821 18.821 20.355 -1.534 RESID 193 (A): H 8.824 8.824 7.583 1.241 RESID 194 (W): N 120.634 120.634 119.315 1.319 RESID 194 (W): HA 4.314 4.314 4.823 -0.509 RESID 194 (W): C 177.944 177.944 175.829 2.115 RESID 194 (W): CA 57.825 57.825 57.159 0.666 RESID 194 (W): CB 29.702 29.702 31.137 -1.435 RESID 194 (W): H 8.118 8.118 8.468 -0.350 RESID 195 (S): N 118.649 118.649 114.042 4.607 RESID 195 (S): HA 4.372 4.372 4.628 -0.256 RESID 195 (S): C 170.132 170.132 172.650 -2.518 RESID 195 (S): CA 57.851 57.851 59.026 -1.175 RESID 195 (S): CB 62.213 62.213 62.694 -0.481 RESID 195 (S): H 9.327 9.327 8.602 0.725 RESID 196 (P): HA 4.585 4.585 4.522 0.063 RESID 196 (P): C 178.242 178.242 175.183 3.059 RESID 196 (P): CA 63.403 63.403 62.586 0.817 RESID 196 (P): CB 31.405 31.405 30.438 0.967 RESID 197 (A): N 127.219 127.219 128.005 -0.786 RESID 197 (A): HA 4.680 4.680 4.488 0.192 RESID 197 (A): C 178.043 178.043 177.059 0.984 RESID 197 (A): CA 52.309 52.309 51.290 1.019 RESID 197 (A): CB 18.973 18.973 19.270 -0.297 RESID 197 (A): H 9.001 9.001 8.009 0.992 RESID 198 (T): N 118.178 118.178 120.801 -2.623 RESID 198 (T): HA 4.598 4.598 4.677 -0.079 RESID 198 (T): C 172.242 172.242 173.428 -1.186 RESID 198 (T): CA 61.440 61.440 61.830 -0.390 RESID 198 (T): CB 70.945 70.945 70.286 0.659 RESID 198 (T): H 8.617 8.617 8.868 -0.251 RESID 199 (F): N 123.141 123.141 124.708 -1.567 RESID 199 (F): HA 5.867 5.867 4.899 0.968 RESID 199 (F): C 175.273 175.273 175.682 -0.409 RESID 199 (F): CA 55.877 55.877 57.770 -1.893 RESID 199 (F): CB 42.052 42.052 40.516 1.536 RESID 199 (F): H 8.419 8.419 8.880 -0.461 RESID 200 (I): N 118.251 118.251 123.179 -4.928 RESID 200 (I): HA 4.674 4.674 4.619 0.055 RESID 200 (I): C 171.732 171.732 173.382 -1.650 RESID 200 (I): CA 58.046 58.046 59.613 -1.567 RESID 200 (I): CB 41.631 41.631 42.784 -1.153 RESID 200 (I): H 8.940 8.940 8.696 0.244 RESID 201 (Q): N 127.961 127.961 125.640 2.321 RESID 201 (Q): HA 4.592 4.592 5.011 -0.419 RESID 201 (Q): C 174.363 174.363 174.684 -0.321 RESID 201 (Q): CA 54.484 54.484 54.580 -0.096 RESID 201 (Q): CB 29.320 29.320 32.127 -2.807 RESID 201 (Q): H 8.641 8.641 8.535 0.106 RESID 202 (I): N 129.177 129.177 123.755 5.422 RESID 202 (I): HA 4.406 4.406 4.634 -0.228 RESID 202 (I): C 175.609 175.609 174.388 1.221 RESID 202 (I): CA 56.023 56.023 56.723 -0.700 RESID 202 (I): CB 35.689 35.689 37.818 -2.129 RESID 202 (I): H 8.676 8.676 8.770 -0.094 RESID 203 (P): HA 4.578 4.578 4.732 -0.154 RESID 203 (P): CB 33.030 33.030 32.803 0.226 RESID 204 (S): N 115.204 115.204 114.715 0.489 RESID 204 (S): HA 4.108 4.108 4.287 -0.179 RESID 204 (S): C 173.757 173.757 174.895 -1.138 RESID 204 (S): CA 60.355 60.355 60.706 -0.352 RESID 204 (S): CB 63.094 63.094 62.944 0.150 RESID 204 (S): H 7.914 7.914 8.714 -0.800 RESID 205 (D): N 118.737 118.737 118.887 -0.150 RESID 205 (D): HA 4.659 4.659 4.576 0.083 RESID 205 (D): C 175.704 175.704 175.693 0.011 RESID 205 (D): CA 53.229 53.229 53.585 -0.356 RESID 205 (D): CB 40.152 40.152 39.105 1.046 RESID 205 (D): H 8.244 8.244 8.519 -0.275 RESID 206 (F): N 120.285 120.285 120.552 -0.267 RESID 206 (F): HA 4.411 4.411 4.239 0.172 RESID 206 (F): C 174.781 174.781 175.312 -0.531 RESID 206 (F): CA 58.706 58.706 60.261 -1.555 RESID 206 (F): CB 40.075 40.075 39.181 0.894 RESID 206 (F): H 7.595 7.595 7.449 0.146 RESID 207 (T): N 115.253 115.253 114.581 0.672 RESID 207 (T): HA 4.294 4.294 4.129 0.165 RESID 207 (T): C 173.714 173.714 175.004 -1.290 RESID 207 (T): CA 61.742 61.742 62.435 -0.693 RESID 207 (T): CB 70.070 70.070 70.164 -0.094 RESID 207 (T): H 7.812 7.812 7.917 -0.105 RESID 208 (M): N 122.575 122.575 123.824 -1.249 RESID 208 (M): HA 4.555 4.555 4.452 0.103 RESID 208 (M): C 175.656 175.656 175.688 -0.032 RESID 208 (M): CA 55.451 55.451 54.730 0.721 RESID 208 (M): CB 33.175 33.175 32.141 1.034 RESID 208 (M): H 8.391 8.391 8.205 0.186 RESID 209 (N): N 120.351 120.351 120.383 -0.032 RESID 209 (N): HA 4.785 4.785 4.620 0.165 RESID 209 (N): C 173.846 173.846 174.615 -0.769 RESID 209 (N): CA 53.341 53.341 53.842 -0.501 RESID 209 (N): CB 39.600 39.600 38.998 0.602 RESID 209 (N): H 8.442 8.442 7.580 0.862 N HA C CA CB H RESID 100 (I): -2.032 -0.045 -0.163 -0.087 2.677 0.049 RESID 101 (V): 0.382 -0.138 -0.420 0.919 0.423 0.292 RESID 102 (Q): -0.197 0.182 -0.864 -0.464 1.847 -0.190 RESID 103 (P): ----- 0.160 -0.739 -1.513 -0.286 ----- RESID 104 (D): 2.209 -0.091 -2.214 1.724 -1.807 -0.242 RESID 106 (P): ----- -0.267 -2.438 -0.606 0.604 ----- RESID 107 (L): -0.778 -0.261 0.073 0.704 1.246 -0.646 RESID 108 (E): -2.659 -0.172 0.002 -0.649 -0.019 -0.170 RESID 109 (L): -0.905 0.386 0.380 1.343 0.168 -0.002 RESID 110 (A): 0.594 0.138 0.045 -0.251 1.745 0.816 RESID 111 (V): -9.152 0.346 -1.146 -1.893 0.952 -0.059 RESID 112 (E): -2.980 -0.065 0.449 1.154 1.469 0.018 RESID 113 (V): 3.143 -0.073 0.656 1.418 -1.847 0.436 RESID 114 (K): -0.113 -0.058 -0.293 -0.240 0.141 -0.046 RESID 115 (Q): -5.223 0.110 -1.393 -0.937 1.645 -0.106 RESID 116 (P): ----- 0.203 0.655 -1.473 -0.046 ----- RESID 117 (E): 4.907 -0.137 0.711 1.286 0.204 0.789 RESID 118 (D): -3.428 -0.063 -1.392 -0.713 -0.700 0.108 RESID 119 (R): -5.531 0.166 -1.247 -1.054 1.281 -0.577 RESID 120 (K): -4.084 0.119 -1.440 -0.035 -0.205 -0.436 RESID 121 (P): ----- 0.258 -0.433 -0.147 1.570 ----- RESID 122 (Y): -7.785 -0.118 -0.557 0.064 -0.608 -0.092 RESID 123 (L): -1.844 0.140 -1.149 -0.822 0.274 0.380 RESID 124 (W): -1.092 0.085 -0.698 0.403 0.356 0.099 RESID 125 (I): -0.683 0.506 -0.836 -0.266 2.311 -0.430 RESID 126 (K): -3.216 0.005 -0.620 1.214 0.448 0.286 RESID 127 (W): -7.341 -0.435 -2.133 3.404 -1.851 0.089 RESID 128 (S): -3.877 0.247 -2.011 -0.956 0.215 -0.152 RESID 129 (P): ----- -0.011 ----- ----- ----- ----- RESID 130 (P): ----- 0.036 -0.410 -0.728 -0.228 ----- RESID 131 (T): -0.569 -0.024 -0.594 -0.945 0.273 -0.199 RESID 132 (L): 3.342 -0.150 0.768 0.370 -0.064 0.479 RESID 133 (I): -0.444 -0.192 -0.307 0.343 -0.637 -0.553 RESID 134 (D): 1.367 0.031 0.279 -0.076 -0.074 -0.079 RESID 135 (L): -2.457 -0.618 0.248 0.681 0.513 -0.453 RESID 136 (K): -4.961 0.051 0.003 -1.121 -0.678 -0.523 RESID 137 (T): 1.432 -0.323 -0.565 2.064 -1.137 0.343 RESID 138 (G): -1.621 ----- -1.446 -0.154 ----- -0.652 RESID 139 (W): -1.092 0.043 0.003 -0.913 -0.249 0.438 RESID 140 (F): -1.983 -0.147 1.262 -0.226 0.429 0.236 RESID 141 (T): -6.507 0.216 0.342 0.818 -1.968 0.180 RESID 142 (L): 0.540 -0.211 -0.427 0.106 1.608 -0.051 RESID 143 (L): -2.590 -0.075 -0.416 -0.612 2.036 0.422 RESID 144 (Y): -5.404 0.845 0.692 0.710 1.806 -0.168 RESID 145 (E): -0.317 0.218 -0.801 0.224 1.433 -0.683 RESID 146 (I): -6.343 -0.044 0.555 -1.359 1.461 -0.196 RESID 147 (R): -6.960 0.712 -1.447 -0.837 3.136 0.237 RESID 148 (L): -2.416 0.161 0.775 1.030 0.265 -0.032 RESID 149 (K): 0.354 0.179 -0.958 0.606 -1.527 -0.042 RESID 150 (P): ----- -0.193 0.378 -0.007 -0.607 ----- RESID 151 (E): 4.927 -0.262 -0.605 1.002 1.154 0.462 RESID 152 (K): -4.514 -0.064 1.308 0.645 -0.011 0.223 RESID 153 (A): 0.219 -0.280 0.533 0.827 -0.243 0.231 RESID 154 (A): ----- -0.035 -0.153 0.424 0.688 ----- RESID 155 (E): -2.539 0.183 -0.029 -0.460 1.539 -0.368 RESID 156 (W): -0.074 -0.281 -0.215 0.044 0.270 0.091 RESID 157 (E): -0.104 0.032 -0.833 0.114 0.035 -0.353 RESID 158 (I): -1.460 0.481 0.178 -0.702 0.995 -0.478 RESID 159 (H): -2.005 -0.185 -0.037 0.703 3.142 -0.137 RESID 160 (F): -1.883 0.540 -0.551 -0.726 -0.442 0.079 RESID 161 (A): 0.201 0.493 0.126 -1.406 -0.348 0.170 RESID 162 (G): -1.595 ----- 0.588 2.062 ----- -1.296 RESID 163 (Q): -2.429 0.485 1.965 0.839 2.362 0.424 RESID 164 (Q): -1.341 -0.221 -1.140 1.052 -0.292 -0.113 RESID 165 (T): -3.637 -0.420 -0.658 -2.125 -2.016 -0.563 RESID 166 (E): -5.996 -0.101 0.806 -0.427 1.845 -0.914 RESID 167 (F): -3.769 -0.383 -1.027 2.309 2.649 0.381 RESID 168 (K): -1.395 0.145 -0.578 0.503 0.156 -0.355 RESID 169 (I): -1.068 0.102 0.383 0.223 0.002 0.081 RESID 170 (L): -0.077 0.059 -0.800 0.615 0.419 0.079 RESID 171 (S): -3.415 0.306 -0.616 -1.526 0.669 -0.646 RESID 172 (L): 0.593 0.028 -1.002 -0.432 1.195 0.098 RESID 173 (H): -0.870 0.171 0.163 0.320 -0.670 -0.450 RESID 174 (P): ----- 0.055 0.879 -1.010 1.345 ----- RESID 175 (G): -3.857 ----- 0.085 1.490 ----- -1.554 RESID 176 (Q): -2.252 -0.061 -0.343 -0.004 -1.449 -0.558 RESID 177 (K): 0.348 0.243 0.389 -0.418 -0.886 -0.134 RESID 178 (Y): 2.860 0.151 0.295 0.377 -0.152 0.014 RESID 179 (L): -4.088 -0.092 0.163 1.671 3.070 -0.504 RESID 180 (V): 0.117 0.085 0.450 1.322 -0.206 -0.474 RESID 181 (Q): -1.372 -0.700 -0.950 0.727 2.542 0.378 RESID 182 (V): -4.266 0.396 -1.340 -0.192 2.264 -0.169 RESID 183 (R): -2.937 0.267 0.423 2.145 -0.233 0.188 RESID 184 (C): -5.138 1.069 -1.185 -1.746 3.606 0.539 RESID 185 (K): -6.470 -0.307 -1.863 -0.211 0.647 0.468 RESID 186 (P): ----- 0.502 -0.216 -1.969 -1.603 ----- RESID 187 (D): 2.541 0.261 0.155 0.389 -0.882 -0.423 RESID 188 (H): -1.336 -0.291 0.563 0.185 -0.183 -0.316 RESID 189 (G): 2.017 ----- 0.372 -0.755 ----- -0.007 RESID 190 (Y): 5.275 -0.154 1.515 -0.697 0.094 0.420 RESID 191 (W): -2.944 -0.508 3.264 1.514 -0.197 -0.062 RESID 192 (S): 0.685 -0.159 0.167 -0.616 3.131 1.209 RESID 193 (A): -3.224 -0.644 3.772 0.651 -1.534 1.241 RESID 194 (W): 1.319 -0.509 2.115 0.666 -1.435 -0.350 RESID 195 (S): 4.607 -0.256 -2.518 -1.175 -0.481 0.725 RESID 196 (P): ----- 0.063 3.059 0.817 0.967 ----- RESID 197 (A): -0.786 0.192 0.984 1.019 -0.297 0.992 RESID 198 (T): -2.623 -0.079 -1.186 -0.390 0.659 -0.251 RESID 199 (F): -1.567 0.968 -0.409 -1.893 1.536 -0.461 RESID 200 (I): -4.928 0.055 -1.650 -1.567 -1.153 0.244 RESID 201 (Q): 2.321 -0.419 -0.321 -0.096 -2.807 0.106 RESID 202 (I): 5.422 -0.228 1.221 -0.700 -2.129 -0.094 RESID 203 (P): ----- -0.154 ----- ----- 0.226 ----- RESID 204 (S): 0.489 -0.179 -1.138 -0.352 0.150 -0.800 RESID 205 (D): -0.150 0.083 0.011 -0.356 1.046 -0.275 RESID 206 (F): -0.267 0.172 -0.531 -1.555 0.894 0.146 RESID 207 (T): 0.672 0.165 -1.290 -0.693 -0.094 -0.105 RESID 208 (M): -1.249 0.103 -0.032 0.721 1.034 0.186 RESID 209 (N): -0.032 0.165 -0.769 -0.501 0.602 0.862 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 97 Average Difference: 1.457 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 114 Average Difference: -0.023 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 108 Average Difference: 0.168 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 108 Average Difference: -0.027 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 105 Average Difference: -0.358 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 97 Average Difference: 0.034 +/- 0.472 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 99 (Y): HA 4.624 4.624 4.658 -0.034 RESID 99 (Y): C 174.994 174.994 175.138 -0.144 RESID 99 (Y): CA 57.524 57.524 57.716 -0.192 RESID 99 (Y): CB 38.543 38.543 39.466 -0.923 RESID 100 (I): N 124.242 124.242 128.207 -3.965 RESID 100 (I): HA 4.058 4.058 3.808 0.250 RESID 100 (I): C 174.994 174.994 174.931 0.063 RESID 100 (I): CA 60.621 60.621 61.131 -0.510 RESID 100 (I): CB 38.685 38.685 36.671 2.014 RESID 100 (I): H 8.034 8.034 7.930 0.104 RESID 101 (V): N 123.770 123.770 123.931 -0.161 RESID 101 (V): HA 4.024 4.024 4.288 -0.264 RESID 101 (V): C 174.457 174.457 174.737 -0.280 RESID 101 (V): CA 62.142 62.142 59.735 2.407 RESID 101 (V): CB 32.961 32.961 34.486 -1.526 RESID 101 (V): H 7.858 7.858 7.573 0.285 RESID 102 (Q): N 124.937 124.937 122.244 2.693 RESID 102 (Q): HA 4.859 4.859 4.653 0.206 RESID 102 (Q): C 173.189 173.189 174.236 -1.047 RESID 102 (Q): CA 52.458 52.458 53.237 -0.779 RESID 102 (Q): CB 30.185 30.185 27.730 2.455 RESID 102 (Q): H 8.269 8.269 8.511 -0.242 RESID 103 (P): HA 4.533 4.533 4.408 0.125 RESID 103 (P): C 175.646 175.646 176.055 -0.409 RESID 103 (P): CA 62.290 62.290 64.005 -1.715 RESID 103 (P): CB 31.983 31.983 32.233 -0.251 RESID 104 (D): N 120.340 120.340 119.159 1.181 RESID 104 (D): HA 4.851 4.851 5.050 -0.199 RESID 104 (D): C 171.565 171.565 173.885 -2.320 RESID 104 (D): CA 53.742 53.742 52.171 1.571 RESID 104 (D): CB 40.258 40.258 42.122 -1.864 RESID 104 (D): H 7.897 7.897 8.364 -0.467 RESID 106 (P): HA 4.332 4.332 4.734 -0.402 RESID 106 (P): C 174.091 174.091 176.514 -2.423 RESID 106 (P): CA 62.569 62.569 62.370 0.199 RESID 106 (P): CB 32.391 32.391 32.475 -0.084 RESID 107 (L): N 118.910 118.910 120.869 -1.959 RESID 107 (L): HA 4.642 4.642 4.878 -0.236 RESID 107 (L): C 175.964 175.964 176.494 -0.530 RESID 107 (L): CA 53.919 53.919 52.907 1.012 RESID 107 (L): CB 46.315 46.315 42.366 3.949 RESID 107 (L): H 7.793 7.793 8.404 -0.611 RESID 108 (E): N 113.307 113.307 116.595 -3.288 RESID 108 (E): HA 3.805 3.805 3.964 -0.159 RESID 108 (E): C 175.118 175.118 175.654 -0.536 RESID 108 (E): CA 56.418 56.418 57.225 -0.807 RESID 108 (E): CB 27.789 27.789 27.245 0.543 RESID 108 (E): H 8.539 8.539 8.733 -0.194 RESID 109 (L): N 120.420 120.420 120.828 -0.408 RESID 109 (L): HA 4.903 4.903 4.566 0.337 RESID 109 (L): C 176.238 176.238 175.950 0.288 RESID 109 (L): CA 56.228 56.228 54.987 1.241 RESID 109 (L): CB 42.021 42.021 41.926 0.095 RESID 109 (L): H 8.053 8.053 7.998 0.055 RESID 110 (A): N 132.286 132.286 131.753 0.533 RESID 110 (A): HA 4.833 4.833 4.846 -0.013 RESID 110 (A): C 175.560 175.560 175.230 0.330 RESID 110 (A): CA 51.152 51.152 50.574 0.578 RESID 110 (A): CB 21.788 21.788 21.843 -0.055 RESID 110 (A): H 9.653 9.653 9.109 0.544 RESID 111 (V): N 116.305 116.305 123.478 -7.173 RESID 111 (V): HA 5.293 5.293 4.799 0.494 RESID 111 (V): C 174.459 174.459 175.212 -0.753 RESID 111 (V): CA 59.146 59.146 61.013 -1.867 RESID 111 (V): CB 35.256 35.256 33.870 1.386 RESID 111 (V): H 8.477 8.477 8.580 -0.103 RESID 112 (E): N 122.235 122.235 128.823 -6.588 RESID 112 (E): HA 4.659 4.659 4.708 -0.049 RESID 112 (E): C 174.581 174.581 174.624 -0.043 RESID 112 (E): CA 55.224 55.224 54.694 0.530 RESID 112 (E): CB 34.744 34.744 33.797 0.947 RESID 112 (E): H 8.947 8.947 8.919 0.028 RESID 113 (V): N 124.568 124.568 127.145 -2.577 RESID 113 (V): HA 4.441 4.441 4.172 0.269 RESID 113 (V): C 175.480 175.480 175.312 0.168 RESID 113 (V): CA 62.281 62.281 62.781 -0.500 RESID 113 (V): CB 31.565 31.565 32.718 -1.153 RESID 113 (V): H 9.044 9.044 8.700 0.344 RESID 114 (K): N 128.676 128.676 129.995 -1.319 RESID 114 (K): HA 4.403 4.403 4.524 -0.121 RESID 114 (K): C 174.547 174.547 174.830 -0.283 RESID 114 (K): CA 53.518 53.518 54.046 -0.528 RESID 114 (K): CB 32.995 32.995 32.709 0.286 RESID 114 (K): H 8.788 8.788 9.067 -0.279 RESID 115 (Q): N 119.854 119.854 124.284 -4.430 RESID 115 (Q): HA 4.691 4.691 4.596 0.095 RESID 115 (Q): C 172.587 172.587 174.422 -1.835 RESID 115 (Q): CA 52.787 52.787 54.089 -1.302 RESID 115 (Q): CB 30.109 30.109 29.121 0.988 RESID 115 (Q): H 8.537 8.537 8.865 -0.328 RESID 116 (P): HA 4.526 4.526 4.437 0.089 RESID 116 (P): C 176.958 176.958 176.489 0.469 RESID 116 (P): CA 62.106 62.106 63.639 -1.533 RESID 116 (P): CB 32.375 32.375 32.649 -0.274 RESID 117 (E): N 119.774 119.774 116.983 2.791 RESID 117 (E): HA 4.079 4.079 4.245 -0.167 RESID 117 (E): C 176.961 176.961 176.247 0.714 RESID 117 (E): CA 58.256 58.256 56.627 1.629 RESID 117 (E): CB 29.653 29.653 30.131 -0.478 RESID 117 (E): H 8.806 8.806 8.196 0.610 RESID 118 (D): N 116.513 116.513 119.172 -2.659 RESID 118 (D): HA 4.482 4.482 4.524 -0.042 RESID 118 (D): C 175.271 175.271 177.440 -2.169 RESID 118 (D): CA 54.231 54.231 55.477 -1.246 RESID 118 (D): CB 40.460 40.460 40.563 -0.103 RESID 118 (D): H 8.449 8.449 8.414 0.035 RESID 119 (R): N 115.342 115.342 118.605 -3.263 RESID 119 (R): HA 4.491 4.491 4.257 0.234 RESID 119 (R): C 174.745 174.745 175.579 -0.834 RESID 119 (R): CA 54.806 54.806 55.893 -1.087 RESID 119 (R): CB 32.004 32.004 30.397 1.607 RESID 119 (R): H 7.448 7.448 8.074 -0.626 RESID 120 (K): N 119.981 119.981 115.671 4.310 RESID 120 (K): HA 4.489 4.489 4.015 0.474 RESID 120 (K): C 173.641 173.641 173.985 -0.344 RESID 120 (K): CA 54.621 54.621 56.208 -1.587 RESID 120 (K): CB 31.611 31.611 30.712 0.899 RESID 120 (K): H 7.982 7.982 7.359 0.623 RESID 121 (P): HA 4.813 4.813 4.645 0.168 RESID 121 (P): C 174.901 174.901 175.891 -0.990 RESID 121 (P): CA 62.720 62.720 62.875 -0.155 RESID 121 (P): CB 33.066 33.066 31.665 1.401 RESID 122 (Y): N 111.573 111.573 120.305 -8.732 RESID 122 (Y): HA 5.134 5.134 5.301 -0.167 RESID 122 (Y): C 172.672 172.672 173.292 -0.620 RESID 122 (Y): CA 55.650 55.650 55.520 0.130 RESID 122 (Y): CB 40.394 40.394 40.821 -0.427 RESID 122 (Y): H 8.287 8.287 8.772 -0.485 RESID 123 (L): N 120.288 120.288 120.583 -0.295 RESID 123 (L): HA 4.907 4.907 4.537 0.370 RESID 123 (L): C 174.277 174.277 175.437 -1.160 RESID 123 (L): CA 53.789 53.789 54.314 -0.525 RESID 123 (L): CB 44.717 44.717 44.357 0.360 RESID 123 (L): H 9.073 9.073 8.704 0.369 RESID 124 (W): N 130.187 130.187 128.731 1.456 RESID 124 (W): HA 5.555 5.555 5.339 0.216 RESID 124 (W): C 173.810 173.810 174.439 -0.629 RESID 124 (W): CA 55.161 55.161 54.678 0.483 RESID 124 (W): CB 31.383 31.383 30.469 0.914 RESID 124 (W): H 9.628 9.628 9.266 0.362 RESID 125 (I): N 128.941 128.941 130.451 -1.510 RESID 125 (I): HA 4.814 4.814 4.762 0.052 RESID 125 (I): C 173.004 173.004 174.175 -1.171 RESID 125 (I): CA 60.152 60.152 60.148 0.004 RESID 125 (I): CB 41.018 41.018 39.221 1.797 RESID 125 (I): H 8.867 8.867 9.289 -0.422 RESID 126 (K): N 124.705 124.705 124.876 -0.171 RESID 126 (K): HA 4.553 4.553 4.522 0.031 RESID 126 (K): C 173.764 173.764 174.365 -0.601 RESID 126 (K): CA 55.137 55.137 54.026 1.111 RESID 126 (K): CB 35.952 35.952 35.771 0.181 RESID 126 (K): H 8.789 8.789 8.955 -0.166 RESID 127 (W): N 118.127 118.127 120.610 -2.483 RESID 127 (W): HA 5.010 5.010 5.521 -0.511 RESID 127 (W): C 173.354 173.354 175.056 -1.702 RESID 127 (W): CA 57.079 57.079 54.907 2.172 RESID 127 (W): CB 29.480 29.480 31.779 -2.300 RESID 127 (W): H 7.408 7.408 7.012 0.396 RESID 128 (S): N 113.791 113.791 117.601 -3.810 RESID 128 (S): HA 5.137 5.137 4.826 0.311 RESID 128 (S): C 171.258 171.258 172.725 -1.467 RESID 128 (S): CA 55.299 55.299 54.846 0.453 RESID 128 (S): CB 63.849 63.849 65.305 -1.456 RESID 128 (S): H 8.972 8.972 9.234 -0.262 RESID 129 (P): HA 4.953 4.953 4.677 0.276 RESID 130 (P): HA 4.515 4.515 4.356 0.159 RESID 130 (P): C 176.322 176.322 176.974 -0.652 RESID 130 (P): CA 62.668 62.668 63.650 -0.982 RESID 130 (P): CB 32.077 32.077 31.043 1.034 RESID 131 (T): N 113.844 113.844 113.090 0.754 RESID 131 (T): HA 4.147 4.147 4.012 0.135 RESID 131 (T): C 174.576 174.576 173.694 0.882 RESID 131 (T): CA 62.833 62.833 63.061 -0.228 RESID 131 (T): CB 69.346 69.346 68.256 1.090 RESID 131 (T): H 8.128 8.128 8.064 0.064 RESID 132 (L): N 125.831 125.831 122.680 3.151 RESID 132 (L): HA 4.432 4.432 4.484 -0.052 RESID 132 (L): C 176.794 176.794 177.054 -0.260 RESID 132 (L): CA 54.799 54.799 54.364 0.435 RESID 132 (L): CB 42.344 42.344 41.922 0.422 RESID 132 (L): H 8.336 8.336 8.316 0.020 RESID 133 (I): N 121.733 121.733 123.310 -1.577 RESID 133 (I): HA 4.070 4.070 4.115 -0.045 RESID 133 (I): C 175.690 175.690 176.041 -0.351 RESID 133 (I): CA 61.695 61.695 62.020 -0.325 RESID 133 (I): CB 38.553 38.553 38.796 -0.243 RESID 133 (I): H 8.054 8.054 8.563 -0.509 RESID 134 (D): N 121.852 121.852 119.658 2.194 RESID 134 (D): HA 4.573 4.573 4.459 0.114 RESID 134 (D): C 176.011 176.011 175.387 0.624 RESID 134 (D): CA 54.346 54.346 54.626 -0.280 RESID 134 (D): CB 41.096 41.096 40.755 0.341 RESID 134 (D): H 8.254 8.254 8.411 -0.157 RESID 135 (L): N 122.044 122.044 121.746 0.298 RESID 135 (L): HA 4.225 4.225 4.403 -0.178 RESID 135 (L): C 177.779 177.779 177.139 0.640 RESID 135 (L): CA 55.748 55.748 55.258 0.490 RESID 135 (L): CB 42.220 42.220 42.120 0.100 RESID 135 (L): H 8.052 8.052 8.267 -0.215 RESID 136 (K): N 119.589 119.589 124.839 -5.250 RESID 136 (K): HA 4.225 4.225 4.567 -0.342 RESID 136 (K): C 177.024 177.024 176.393 0.631 RESID 136 (K): CA 57.161 57.161 54.967 2.194 RESID 136 (K): CB 32.220 32.220 33.230 -1.010 RESID 136 (K): H 8.295 8.295 8.467 -0.172 RESID 137 (T): N 112.003 112.003 113.372 -1.369 RESID 137 (T): HA 4.189 4.189 4.239 -0.050 RESID 137 (T): C 174.914 174.914 175.530 -0.616 RESID 137 (T): CA 62.152 62.152 62.932 -0.780 RESID 137 (T): CB 69.513 69.513 69.024 0.489 RESID 137 (T): H 7.787 7.787 8.177 -0.390 RESID 138 (G): N 109.975 109.975 114.781 -4.806 RESID 138 (G): C 173.470 173.470 173.032 0.438 RESID 138 (G): CA 45.370 45.370 44.498 0.872 RESID 138 (G): H 8.017 8.017 8.786 -0.769 RESID 139 (W): N 119.581 119.581 125.175 -5.594 RESID 139 (W): HA 4.634 4.634 4.769 -0.135 RESID 139 (W): C 175.349 175.349 174.343 1.006 RESID 139 (W): CA 56.762 56.762 56.829 -0.067 RESID 139 (W): CB 29.199 29.199 28.729 0.470 RESID 139 (W): H 7.787 7.787 8.495 -0.708 RESID 140 (F): N 119.509 119.509 128.047 -8.538 RESID 140 (F): HA 4.675 4.675 4.697 -0.022 RESID 140 (F): C 174.658 174.658 173.390 1.268 RESID 140 (F): CA 57.106 57.106 57.784 -0.678 RESID 140 (F): CB 40.150 40.150 40.143 0.007 RESID 140 (F): H 7.871 7.871 7.874 -0.003 RESID 141 (T): N 116.290 116.290 119.396 -3.106 RESID 141 (T): HA 4.323 4.323 4.114 0.209 RESID 141 (T): C 173.009 173.009 172.117 0.892 RESID 141 (T): CA 61.830 61.830 60.656 1.174 RESID 141 (T): CB 70.489 70.489 70.378 0.111 RESID 141 (T): H 8.380 8.380 7.439 0.941 RESID 142 (L): N 124.270 124.270 120.858 3.412 RESID 142 (L): HA 4.519 4.519 4.422 0.097 RESID 142 (L): C 174.651 174.651 174.639 0.012 RESID 142 (L): CA 53.847 53.847 53.832 0.015 RESID 142 (L): CB 44.418 44.418 43.245 1.173 RESID 142 (L): H 7.972 7.972 7.946 0.026 RESID 143 (L): N 120.086 120.086 122.516 -2.430 RESID 143 (L): HA 4.666 4.666 4.577 0.089 RESID 143 (L): C 176.553 176.553 175.987 0.566 RESID 143 (L): CA 52.236 52.236 53.714 -1.478 RESID 143 (L): CB 44.725 44.725 42.786 1.939 RESID 143 (L): H 8.330 8.330 8.305 0.025 RESID 144 (Y): N 115.644 115.644 120.833 -5.189 RESID 144 (Y): HA 5.650 5.650 5.029 0.621 RESID 144 (Y): C 175.013 175.013 174.927 0.086 RESID 144 (Y): CA 57.301 57.301 56.044 1.257 RESID 144 (Y): CB 43.200 43.200 40.860 2.340 RESID 144 (Y): H 8.674 8.674 8.749 -0.075 RESID 145 (E): N 120.669 120.669 120.930 -0.261 RESID 145 (E): HA 4.835 4.835 4.631 0.204 RESID 145 (E): C 173.623 173.623 174.475 -0.852 RESID 145 (E): CA 54.810 54.810 54.771 0.039 RESID 145 (E): CB 35.923 35.923 34.226 1.697 RESID 145 (E): H 8.186 8.186 8.845 -0.659 RESID 146 (I): N 118.773 118.773 125.520 -6.747 RESID 146 (I): HA 5.069 5.069 5.192 -0.123 RESID 146 (I): C 174.840 174.840 174.549 0.291 RESID 146 (I): CA 58.375 58.375 59.806 -1.431 RESID 146 (I): CB 42.256 42.256 40.383 1.873 RESID 146 (I): H 8.707 8.707 9.111 -0.404 RESID 147 (R): N 120.594 120.594 127.188 -6.594 RESID 147 (R): HA 5.882 5.882 5.810 0.072 RESID 147 (R): C 172.997 172.997 174.603 -1.606 RESID 147 (R): CA 53.454 53.454 53.974 -0.520 RESID 147 (R): CB 34.273 34.273 32.928 1.345 RESID 147 (R): H 8.922 8.922 9.334 -0.412 RESID 148 (L): N 119.958 119.958 119.193 0.765 RESID 148 (L): HA 6.200 6.200 6.160 0.040 RESID 148 (L): C 175.544 175.544 175.159 0.385 RESID 148 (L): CA 54.601 54.601 52.769 1.832 RESID 148 (L): CB 46.908 46.908 46.592 0.316 RESID 148 (L): H 9.242 9.242 9.095 0.147 RESID 149 (K): N 116.000 116.000 115.741 0.259 RESID 149 (K): HA 4.945 4.945 4.831 0.114 RESID 149 (K): C 172.459 172.459 173.467 -1.008 RESID 149 (K): CA 54.828 54.828 54.708 0.120 RESID 149 (K): CB 32.809 32.809 33.835 -1.026 RESID 149 (K): H 8.399 8.399 8.494 -0.095 RESID 150 (P): HA 4.103 4.103 4.660 -0.557 RESID 150 (P): C 178.630 178.630 178.441 0.189 RESID 150 (P): CA 61.651 61.651 61.986 -0.335 RESID 150 (P): CB 31.521 31.521 32.357 -0.836 RESID 151 (E): N 125.100 125.100 119.698 5.402 RESID 151 (E): HA 3.580 3.580 3.951 -0.371 RESID 151 (E): C 176.912 176.912 177.717 -0.805 RESID 151 (E): CA 60.163 60.163 59.063 1.100 RESID 151 (E): CB 30.024 30.024 28.845 1.179 RESID 151 (E): H 8.865 8.865 8.470 0.395 RESID 152 (K): N 113.857 113.857 118.492 -4.635 RESID 152 (K): HA 4.150 4.150 4.244 -0.094 RESID 152 (K): C 176.530 176.530 175.362 1.168 RESID 152 (K): CA 56.088 56.088 55.357 0.731 RESID 152 (K): CB 31.681 31.681 31.937 -0.256 RESID 152 (K): H 8.356 8.356 7.736 0.620 RESID 153 (A): N 121.720 121.720 121.820 -0.100 RESID 153 (A): HA 4.252 4.252 4.518 -0.266 RESID 153 (A): C 177.098 177.098 176.837 0.261 RESID 153 (A): CA 51.651 51.651 51.039 0.612 RESID 153 (A): CB 20.289 20.289 20.210 0.079 RESID 153 (A): H 7.359 7.359 7.211 0.148 RESID 154 (A): HA 4.171 4.171 4.236 -0.065 RESID 154 (A): C 177.719 177.719 177.715 0.004 RESID 154 (A): CA 53.285 53.285 52.759 0.526 RESID 154 (A): CB 19.767 19.767 19.084 0.683 RESID 155 (E): N 115.658 115.658 117.923 -2.265 RESID 155 (E): HA 4.556 4.556 4.456 0.100 RESID 155 (E): C 174.857 174.857 174.782 0.075 RESID 155 (E): CA 54.771 54.771 55.042 -0.271 RESID 155 (E): CB 32.247 32.247 31.366 0.881 RESID 155 (E): H 7.527 7.527 7.810 -0.283 RESID 156 (W): N 121.007 121.007 121.548 -0.541 RESID 156 (W): HA 4.334 4.334 4.642 -0.308 RESID 156 (W): C 176.227 176.227 176.415 -0.188 RESID 156 (W): CA 56.986 56.986 56.743 0.243 RESID 156 (W): CB 31.064 31.064 30.711 0.353 RESID 156 (W): H 8.499 8.499 8.497 0.002 RESID 157 (E): N 123.107 123.107 124.005 -0.898 RESID 157 (E): HA 4.689 4.689 4.547 0.142 RESID 157 (E): C 174.904 174.904 175.913 -1.009 RESID 157 (E): CA 55.797 55.797 55.948 -0.151 RESID 157 (E): CB 31.671 31.671 31.040 0.631 RESID 157 (E): H 8.930 8.930 8.896 0.034 RESID 158 (I): N 124.822 124.822 126.793 -1.971 RESID 158 (I): HA 4.972 4.972 4.377 0.595 RESID 158 (I): C 175.938 175.938 175.641 0.297 RESID 158 (I): CA 60.029 60.029 60.796 -0.767 RESID 158 (I): CB 39.652 39.652 38.468 1.184 RESID 158 (I): H 8.371 8.371 8.744 -0.373 RESID 159 (H): N 125.647 125.647 127.479 -1.832 RESID 159 (H): HA 4.750 4.750 4.915 -0.165 RESID 159 (H): C 173.704 173.704 173.661 0.043 RESID 159 (H): CA 54.910 54.910 54.128 0.782 RESID 159 (H): CB 34.940 34.940 31.873 3.067 RESID 159 (H): H 9.326 9.326 9.480 -0.154 RESID 160 (F): N 124.930 124.930 126.470 -1.540 RESID 160 (F): HA 4.897 4.897 4.367 0.530 RESID 160 (F): C 174.606 174.606 174.603 0.003 RESID 160 (F): CA 58.097 58.097 58.690 -0.593 RESID 160 (F): CB 39.192 39.192 40.005 -0.812 RESID 160 (F): H 9.207 9.207 9.069 0.138 RESID 161 (A): N 130.696 130.696 129.679 1.017 RESID 161 (A): HA 4.645 4.645 4.401 0.244 RESID 161 (A): C 177.327 177.327 176.559 0.768 RESID 161 (A): CA 51.333 51.333 52.412 -1.079 RESID 161 (A): CB 19.696 19.696 20.942 -1.246 RESID 161 (A): H 8.371 8.371 8.101 0.270 RESID 162 (G): N 105.725 105.725 106.699 -0.974 RESID 162 (G): C 173.920 173.920 173.823 0.097 RESID 162 (G): CA 47.245 47.245 45.056 2.189 RESID 162 (G): H 6.059 6.059 7.363 -1.304 RESID 163 (Q): N 122.418 122.418 122.795 -0.377 RESID 163 (Q): HA 5.120 5.120 4.440 0.680 RESID 163 (Q): C 176.832 176.832 174.802 2.030 RESID 163 (Q): CA 55.887 55.887 55.357 0.530 RESID 163 (Q): CB 30.063 30.063 28.500 1.563 RESID 163 (Q): H 9.029 9.029 8.585 0.444 RESID 164 (Q): N 119.220 119.220 118.002 1.218 RESID 164 (Q): HA 4.373 4.373 4.506 -0.133 RESID 164 (Q): C 173.020 173.020 175.009 -1.989 RESID 164 (Q): CA 56.025 56.025 54.787 1.238 RESID 164 (Q): CB 30.868 30.868 30.419 0.449 RESID 164 (Q): H 7.746 7.746 7.763 -0.017 RESID 165 (T): N 104.368 104.368 111.544 -7.176 RESID 165 (T): HA 3.264 3.264 3.810 -0.546 RESID 165 (T): C 171.726 171.726 172.563 -0.837 RESID 165 (T): CA 58.963 58.963 60.957 -1.994 RESID 165 (T): CB 66.777 66.777 67.871 -1.093 RESID 165 (T): H 7.716 7.716 8.293 -0.577 RESID 166 (E): N 113.260 113.260 117.502 -4.242 RESID 166 (E): HA 4.597 4.597 4.620 -0.023 RESID 166 (E): C 174.977 174.977 174.548 0.429 RESID 166 (E): CA 53.742 53.742 54.534 -0.792 RESID 166 (E): CB 33.177 33.177 33.276 -0.099 RESID 166 (E): H 6.562 6.562 7.383 -0.821 RESID 167 (F): N 122.043 122.043 121.254 0.789 RESID 167 (F): HA 4.545 4.545 4.991 -0.446 RESID 167 (F): C 172.620 172.620 173.125 -0.505 RESID 167 (F): CA 58.957 58.957 57.022 1.935 RESID 167 (F): CB 45.667 45.667 44.062 1.605 RESID 167 (F): H 9.385 9.385 9.209 0.176 RESID 168 (K): N 122.342 122.342 124.090 -1.748 RESID 168 (K): HA 5.667 5.667 5.665 0.002 RESID 168 (K): C 174.656 174.656 175.327 -0.671 RESID 168 (K): CA 54.701 54.701 54.206 0.495 RESID 168 (K): CB 35.338 35.338 34.883 0.455 RESID 168 (K): H 7.129 7.129 7.505 -0.376 RESID 169 (I): N 122.191 122.191 122.757 -0.566 RESID 169 (I): HA 4.334 4.334 4.273 0.061 RESID 169 (I): C 175.258 175.258 175.035 0.223 RESID 169 (I): CA 59.091 59.091 58.869 0.222 RESID 169 (I): CB 39.295 39.295 39.418 -0.123 RESID 169 (I): H 8.978 8.978 8.667 0.311 RESID 170 (L): N 126.298 126.298 125.994 0.304 RESID 170 (L): HA 4.647 4.647 4.561 0.086 RESID 170 (L): C 176.979 176.979 177.376 -0.397 RESID 170 (L): CA 56.171 56.171 55.767 0.404 RESID 170 (L): CB 43.187 43.187 42.620 0.567 RESID 170 (L): H 8.647 8.647 8.574 0.073 RESID 171 (S): N 112.997 112.997 116.045 -3.048 RESID 171 (S): HA 4.792 4.792 4.507 0.285 RESID 171 (S): C 172.975 172.975 173.347 -0.372 RESID 171 (S): CA 57.259 57.259 58.681 -1.422 RESID 171 (S): CB 62.829 62.829 61.228 1.601 RESID 171 (S): H 7.438 7.438 8.174 -0.736 RESID 172 (L): N 124.862 124.862 124.424 0.438 RESID 172 (L): HA 4.454 4.454 4.786 -0.332 RESID 172 (L): C 175.166 175.166 175.517 -0.351 RESID 172 (L): CA 53.276 53.276 53.967 -0.691 RESID 172 (L): CB 45.925 45.925 45.664 0.260 RESID 172 (L): H 7.932 7.932 8.047 -0.115 RESID 173 (H): N 120.512 120.512 120.568 -0.056 RESID 173 (H): HA 5.027 5.027 5.091 -0.064 RESID 173 (H): C 173.227 173.227 172.910 0.317 RESID 173 (H): CA 53.512 53.512 53.146 0.366 RESID 173 (H): CB 30.896 30.896 33.304 -2.408 RESID 173 (H): H 8.350 8.350 8.456 -0.106 RESID 174 (P): HA 4.194 4.194 4.389 -0.195 RESID 174 (P): C 178.280 178.280 177.435 0.845 RESID 174 (P): CA 63.005 63.005 64.026 -1.021 RESID 174 (P): CB 32.946 32.946 31.768 1.178 RESID 175 (G): N 109.449 109.449 112.767 -3.318 RESID 175 (G): C 173.983 173.983 173.551 0.432 RESID 175 (G): CA 46.309 46.309 44.936 1.373 RESID 175 (G): H 7.323 7.323 8.564 -1.241 RESID 176 (Q): N 116.806 116.806 119.478 -2.672 RESID 176 (Q): HA 4.564 4.564 4.488 0.076 RESID 176 (Q): C 174.210 174.210 174.006 0.204 RESID 176 (Q): CA 54.321 54.321 53.496 0.825 RESID 176 (Q): CB 30.805 30.805 32.156 -1.351 RESID 176 (Q): H 7.122 7.122 7.552 -0.430 RESID 177 (K): N 123.628 123.628 126.124 -2.496 RESID 177 (K): HA 4.989 4.989 4.846 0.143 RESID 177 (K): C 175.461 175.461 175.402 0.059 RESID 177 (K): CA 55.580 55.580 55.826 -0.246 RESID 177 (K): CB 33.369 33.369 33.882 -0.513 RESID 177 (K): H 8.679 8.679 8.476 0.203 RESID 178 (Y): N 126.820 126.820 124.841 1.979 RESID 178 (Y): HA 5.084 5.084 4.915 0.169 RESID 178 (Y): C 174.883 174.883 174.674 0.209 RESID 178 (Y): CA 57.082 57.082 57.098 -0.016 RESID 178 (Y): CB 41.952 41.952 41.852 0.100 RESID 178 (Y): H 9.407 9.407 9.357 0.050 RESID 179 (L): N 119.285 119.285 123.363 -4.078 RESID 179 (L): HA 4.993 4.993 4.841 0.152 RESID 179 (L): C 176.372 176.372 175.952 0.420 RESID 179 (L): CA 54.686 54.686 54.107 0.579 RESID 179 (L): CB 45.287 45.287 43.151 2.136 RESID 179 (L): H 8.457 8.457 9.063 -0.606 RESID 180 (V): N 119.136 119.136 117.479 1.657 RESID 180 (V): HA 5.167 5.167 5.267 -0.100 RESID 180 (V): C 175.007 175.007 174.611 0.396 RESID 180 (V): CA 60.829 60.829 59.627 1.202 RESID 180 (V): CB 35.132 35.132 34.400 0.732 RESID 180 (V): H 8.442 8.442 9.233 -0.791 RESID 181 (Q): N 121.769 121.769 124.151 -2.382 RESID 181 (Q): HA 4.365 4.365 5.005 -0.640 RESID 181 (Q): C 172.935 172.935 173.691 -0.756 RESID 181 (Q): CA 55.052 55.052 54.250 0.802 RESID 181 (Q): CB 36.079 36.079 33.452 2.627 RESID 181 (Q): H 8.986 8.986 9.085 -0.099 RESID 182 (V): N 116.946 116.946 122.408 -5.462 RESID 182 (V): HA 5.444 5.444 5.229 0.215 RESID 182 (V): C 172.842 172.842 174.093 -1.251 RESID 182 (V): CA 59.501 59.501 59.389 0.112 RESID 182 (V): CB 35.973 35.973 34.961 1.012 RESID 182 (V): H 8.425 8.425 8.388 0.037 RESID 183 (R): N 122.701 122.701 127.374 -4.673 RESID 183 (R): HA 4.586 4.586 4.540 0.046 RESID 183 (R): C 173.613 173.613 174.005 -0.392 RESID 183 (R): CA 54.760 54.760 53.333 1.427 RESID 183 (R): CB 33.484 33.484 32.417 1.067 RESID 183 (R): H 8.853 8.853 8.811 0.042 RESID 184 (C): N 113.995 113.995 116.562 -2.567 RESID 184 (C): HA 6.281 6.281 5.133 1.148 RESID 184 (C): C 172.060 172.060 173.000 -0.940 RESID 184 (C): CA 54.763 54.763 55.541 -0.778 RESID 184 (C): CB 34.453 34.453 31.938 2.515 RESID 184 (C): H 8.869 8.869 8.247 0.622 RESID 185 (K): N 119.231 119.231 120.114 -0.883 RESID 185 (K): HA 4.650 4.650 4.637 0.013 RESID 185 (K): C 172.274 172.274 174.161 -1.887 RESID 185 (K): CA 53.192 53.192 53.151 0.041 RESID 185 (K): CB 33.530 33.530 32.535 0.995 RESID 185 (K): H 8.680 8.680 7.927 0.753 RESID 186 (P): HA 4.874 4.874 4.226 0.648 RESID 186 (P): C 177.163 177.163 177.119 0.044 RESID 186 (P): CA 60.867 60.867 62.147 -1.280 RESID 186 (P): CB 31.041 31.041 32.538 -1.497 RESID 187 (D): N 121.615 121.615 119.303 2.312 RESID 187 (D): HA 4.571 4.571 4.258 0.312 RESID 187 (D): C 176.587 176.587 176.375 0.212 RESID 187 (D): CA 56.898 56.898 56.264 0.634 RESID 187 (D): CB 40.161 40.161 41.017 -0.855 RESID 187 (D): H 8.377 8.377 8.614 -0.237 RESID 188 (H): N 115.767 115.767 116.322 -0.555 RESID 188 (H): HA 4.487 4.487 4.575 -0.088 RESID 188 (H): C 174.877 174.877 174.448 0.429 RESID 188 (H): CA 56.060 56.060 55.931 0.129 RESID 188 (H): CB 29.064 29.064 29.325 -0.261 RESID 188 (H): H 8.020 8.020 8.547 -0.527 RESID 189 (G): N 108.492 108.492 105.906 2.586 RESID 189 (G): C 171.977 171.977 171.602 0.375 RESID 189 (G): CA 44.356 44.356 45.289 -0.934 RESID 189 (G): H 7.648 7.648 7.320 0.328 RESID 190 (Y): N 120.823 120.823 116.186 4.637 RESID 190 (Y): HA 4.589 4.589 4.684 -0.095 RESID 190 (Y): C 174.685 174.685 174.548 0.137 RESID 190 (Y): CA 55.924 55.924 57.052 -1.128 RESID 190 (Y): CB 40.462 40.462 41.598 -1.136 RESID 190 (Y): H 8.265 8.265 7.968 0.297 RESID 191 (W): N 117.501 117.501 123.065 -5.564 RESID 191 (W): HA 4.399 4.399 4.378 0.021 RESID 191 (W): C 178.522 178.522 176.493 2.029 RESID 191 (W): CA 57.620 57.620 59.321 -1.701 RESID 191 (W): CB 30.530 30.530 29.351 1.179 RESID 191 (W): H 7.637 7.637 8.720 -1.083 RESID 192 (S): N 117.327 117.327 119.821 -2.494 RESID 192 (S): HA 4.314 4.314 4.493 -0.179 RESID 192 (S): C 173.924 173.924 173.631 0.293 RESID 192 (S): CA 57.840 57.840 57.424 0.416 RESID 192 (S): CB 67.312 67.312 64.827 2.485 RESID 192 (S): H 9.755 9.755 8.464 1.291 RESID 193 (A): N 120.747 120.747 123.563 -2.816 RESID 193 (A): HA 4.134 4.134 4.131 0.003 RESID 193 (A): C 178.311 178.311 175.859 2.452 RESID 193 (A): CA 52.387 52.387 52.384 0.003 RESID 193 (A): CB 18.821 18.821 18.412 0.409 RESID 193 (A): H 8.824 8.824 7.658 1.166 RESID 194 (W): N 120.634 120.634 120.092 0.542 RESID 194 (W): HA 4.314 4.314 4.704 -0.390 RESID 194 (W): C 177.944 177.944 176.226 1.718 RESID 194 (W): CA 57.825 57.825 56.083 1.742 RESID 194 (W): CB 29.702 29.702 28.319 1.383 RESID 194 (W): H 8.118 8.118 8.483 -0.365 RESID 195 (S): N 118.649 118.649 117.896 0.753 RESID 195 (S): HA 4.372 4.372 4.433 -0.061 RESID 195 (S): C 170.132 170.132 173.774 -3.642 RESID 195 (S): CA 57.851 57.851 59.275 -1.424 RESID 195 (S): CB 62.213 62.213 62.642 -0.429 RESID 195 (S): H 9.327 9.327 8.075 1.252 RESID 196 (P): HA 4.585 4.585 4.489 0.096 RESID 196 (P): C 178.242 178.242 174.843 3.399 RESID 196 (P): CA 63.403 63.403 62.704 0.699 RESID 196 (P): CB 31.405 31.405 32.510 -1.105 RESID 197 (A): N 127.219 127.219 125.311 1.908 RESID 197 (A): HA 4.680 4.680 4.792 -0.112 RESID 197 (A): C 178.043 178.043 176.149 1.894 RESID 197 (A): CA 52.309 52.309 51.062 1.247 RESID 197 (A): CB 18.973 18.973 21.674 -2.701 RESID 197 (A): H 9.001 9.001 8.197 0.804 RESID 198 (T): N 118.178 118.178 120.662 -2.484 RESID 198 (T): HA 4.598 4.598 4.794 -0.196 RESID 198 (T): C 172.242 172.242 173.426 -1.184 RESID 198 (T): CA 61.440 61.440 61.637 -0.197 RESID 198 (T): CB 70.945 70.945 70.319 0.626 RESID 198 (T): H 8.617 8.617 8.973 -0.356 RESID 199 (F): N 123.141 123.141 125.062 -1.921 RESID 199 (F): HA 5.867 5.867 5.271 0.596 RESID 199 (F): C 175.273 175.273 175.873 -0.600 RESID 199 (F): CA 55.877 55.877 57.583 -1.706 RESID 199 (F): CB 42.052 42.052 40.868 1.184 RESID 199 (F): H 8.419 8.419 8.911 -0.492 RESID 200 (I): N 118.251 118.251 123.792 -5.541 RESID 200 (I): HA 4.674 4.674 4.579 0.095 RESID 200 (I): C 171.732 171.732 174.035 -2.303 RESID 200 (I): CA 58.046 58.046 59.603 -1.557 RESID 200 (I): CB 41.631 41.631 42.693 -1.062 RESID 200 (I): H 8.940 8.940 9.309 -0.369 RESID 201 (Q): N 127.961 127.961 128.177 -0.216 RESID 201 (Q): HA 4.592 4.592 4.495 0.097 RESID 201 (Q): C 174.363 174.363 174.984 -0.621 RESID 201 (Q): CA 54.484 54.484 54.111 0.373 RESID 201 (Q): CB 29.320 29.320 29.538 -0.218 RESID 201 (Q): H 8.641 8.641 8.576 0.065 RESID 202 (I): N 129.177 129.177 128.650 0.527 RESID 202 (I): HA 4.406 4.406 4.344 0.062 RESID 202 (I): C 175.609 175.609 175.050 0.559 RESID 202 (I): CA 56.023 56.023 57.701 -1.678 RESID 202 (I): CB 35.689 35.689 37.244 -1.555 RESID 202 (I): H 8.676 8.676 8.812 -0.136 RESID 203 (P): HA 4.578 4.578 4.630 -0.052 RESID 203 (P): CB 33.030 33.030 32.601 0.429 RESID 204 (S): N 115.204 115.204 114.657 0.547 RESID 204 (S): HA 4.108 4.108 4.362 -0.254 RESID 204 (S): C 173.757 173.757 174.935 -1.178 RESID 204 (S): CA 60.355 60.355 60.695 -0.340 RESID 204 (S): CB 63.094 63.094 63.169 -0.075 RESID 204 (S): H 7.914 7.914 8.725 -0.811 RESID 205 (D): N 118.737 118.737 119.131 -0.394 RESID 205 (D): HA 4.659 4.659 4.694 -0.035 RESID 205 (D): C 175.704 175.704 177.076 -1.372 RESID 205 (D): CA 53.229 53.229 54.219 -0.991 RESID 205 (D): CB 40.152 40.152 39.852 0.300 RESID 205 (D): H 8.244 8.244 8.563 -0.319 RESID 206 (F): N 120.285 120.285 122.034 -1.749 RESID 206 (F): HA 4.411 4.411 4.672 -0.261 RESID 206 (F): C 174.781 174.781 175.022 -0.241 RESID 206 (F): CA 58.706 58.706 60.377 -1.671 RESID 206 (F): CB 40.075 40.075 39.853 0.222 RESID 206 (F): H 7.595 7.595 7.487 0.108 RESID 207 (T): N 115.253 115.253 112.372 2.881 RESID 207 (T): HA 4.294 4.294 4.056 0.238 RESID 207 (T): C 173.714 173.714 173.406 0.308 RESID 207 (T): CA 61.742 61.742 63.359 -1.617 RESID 207 (T): CB 70.070 70.070 69.214 0.856 RESID 207 (T): H 7.812 7.812 7.767 0.045 RESID 208 (M): N 122.575 122.575 121.362 1.213 RESID 208 (M): HA 4.555 4.555 4.170 0.385 RESID 208 (M): C 175.656 175.656 176.350 -0.694 RESID 208 (M): CA 55.451 55.451 55.731 -0.280 RESID 208 (M): CB 33.175 33.175 32.808 0.367 RESID 208 (M): H 8.391 8.391 8.333 0.058 RESID 209 (N): N 120.351 120.351 123.098 -2.747 RESID 209 (N): HA 4.785 4.785 4.568 0.217 RESID 209 (N): C 173.846 173.846 174.667 -0.821 RESID 209 (N): CA 53.341 53.341 54.050 -0.709 RESID 209 (N): CB 39.600 39.600 39.438 0.162 RESID 209 (N): H 8.442 8.442 8.414 0.028 N HA C CA CB H RESID 100 (I): -3.965 0.250 0.063 -0.510 2.014 0.104 RESID 101 (V): -0.161 -0.264 -0.280 2.407 -1.526 0.285 RESID 102 (Q): 2.693 0.206 -1.047 -0.779 2.455 -0.242 RESID 103 (P): ----- 0.125 -0.409 -1.715 -0.251 ----- RESID 104 (D): 1.181 -0.199 -2.320 1.571 -1.864 -0.467 RESID 106 (P): ----- -0.402 -2.423 0.199 -0.084 ----- RESID 107 (L): -1.959 -0.236 -0.530 1.012 3.949 -0.611 RESID 108 (E): -3.288 -0.159 -0.536 -0.807 0.543 -0.194 RESID 109 (L): -0.408 0.337 0.288 1.241 0.095 0.055 RESID 110 (A): 0.533 -0.013 0.330 0.578 -0.055 0.544 RESID 111 (V): -7.173 0.494 -0.753 -1.867 1.386 -0.103 RESID 112 (E): -6.588 -0.049 -0.043 0.530 0.947 0.028 RESID 113 (V): -2.577 0.269 0.168 -0.500 -1.153 0.344 RESID 114 (K): -1.319 -0.121 -0.283 -0.528 0.286 -0.279 RESID 115 (Q): -4.430 0.095 -1.835 -1.302 0.988 -0.328 RESID 116 (P): ----- 0.089 0.469 -1.533 -0.274 ----- RESID 117 (E): 2.791 -0.167 0.714 1.629 -0.478 0.610 RESID 118 (D): -2.659 -0.042 -2.169 -1.246 -0.103 0.035 RESID 119 (R): -3.263 0.234 -0.834 -1.087 1.607 -0.626 RESID 120 (K): 4.310 0.474 -0.344 -1.587 0.899 0.623 RESID 121 (P): ----- 0.168 -0.990 -0.155 1.401 ----- RESID 122 (Y): -8.732 -0.167 -0.620 0.130 -0.427 -0.485 RESID 123 (L): -0.295 0.370 -1.160 -0.525 0.360 0.369 RESID 124 (W): 1.456 0.216 -0.629 0.483 0.914 0.362 RESID 125 (I): -1.510 0.052 -1.171 0.004 1.797 -0.422 RESID 126 (K): -0.171 0.031 -0.601 1.111 0.181 -0.166 RESID 127 (W): -2.483 -0.511 -1.702 2.172 -2.300 0.396 RESID 128 (S): -3.810 0.311 -1.467 0.453 -1.456 -0.262 RESID 129 (P): ----- 0.276 ----- ----- ----- ----- RESID 130 (P): ----- 0.159 -0.652 -0.982 1.034 ----- RESID 131 (T): 0.754 0.135 0.882 -0.228 1.090 0.064 RESID 132 (L): 3.151 -0.052 -0.260 0.435 0.422 0.020 RESID 133 (I): -1.577 -0.045 -0.351 -0.325 -0.243 -0.509 RESID 134 (D): 2.194 0.114 0.624 -0.280 0.341 -0.157 RESID 135 (L): 0.298 -0.178 0.640 0.490 0.100 -0.215 RESID 136 (K): -5.250 -0.342 0.631 2.194 -1.010 -0.172 RESID 137 (T): -1.369 -0.050 -0.616 -0.780 0.489 -0.390 RESID 138 (G): -4.806 ----- 0.438 0.872 ----- -0.769 RESID 139 (W): -5.594 -0.135 1.006 -0.067 0.470 -0.708 RESID 140 (F): -8.538 -0.022 1.268 -0.678 0.007 -0.003 RESID 141 (T): -3.106 0.209 0.892 1.174 0.111 0.941 RESID 142 (L): 3.412 0.097 0.012 0.015 1.173 0.026 RESID 143 (L): -2.430 0.089 0.566 -1.478 1.939 0.025 RESID 144 (Y): -5.189 0.621 0.086 1.257 2.340 -0.075 RESID 145 (E): -0.261 0.204 -0.852 0.039 1.697 -0.659 RESID 146 (I): -6.747 -0.123 0.291 -1.431 1.873 -0.404 RESID 147 (R): -6.594 0.072 -1.606 -0.520 1.345 -0.412 RESID 148 (L): 0.765 0.040 0.385 1.832 0.316 0.147 RESID 149 (K): 0.259 0.114 -1.008 0.120 -1.026 -0.095 RESID 150 (P): ----- -0.557 0.189 -0.335 -0.836 ----- RESID 151 (E): 5.402 -0.371 -0.805 1.100 1.179 0.395 RESID 152 (K): -4.635 -0.094 1.168 0.731 -0.256 0.620 RESID 153 (A): -0.100 -0.266 0.261 0.612 0.079 0.148 RESID 154 (A): ----- -0.065 0.004 0.526 0.683 ----- RESID 155 (E): -2.265 0.100 0.075 -0.271 0.881 -0.283 RESID 156 (W): -0.541 -0.308 -0.188 0.243 0.353 0.002 RESID 157 (E): -0.898 0.142 -1.009 -0.151 0.631 0.034 RESID 158 (I): -1.971 0.595 0.297 -0.767 1.184 -0.373 RESID 159 (H): -1.832 -0.165 0.043 0.782 3.067 -0.154 RESID 160 (F): -1.540 0.530 0.003 -0.593 -0.812 0.138 RESID 161 (A): 1.017 0.244 0.768 -1.079 -1.246 0.270 RESID 162 (G): -0.974 ----- 0.097 2.189 ----- -1.304 RESID 163 (Q): -0.377 0.680 2.030 0.530 1.563 0.444 RESID 164 (Q): 1.218 -0.133 -1.989 1.238 0.449 -0.017 RESID 165 (T): -7.176 -0.546 -0.837 -1.994 -1.093 -0.577 RESID 166 (E): -4.242 -0.023 0.429 -0.792 -0.099 -0.821 RESID 167 (F): 0.789 -0.446 -0.505 1.935 1.605 0.176 RESID 168 (K): -1.748 0.002 -0.671 0.495 0.455 -0.376 RESID 169 (I): -0.566 0.061 0.223 0.222 -0.123 0.311 RESID 170 (L): 0.304 0.086 -0.397 0.404 0.567 0.073 RESID 171 (S): -3.048 0.285 -0.372 -1.422 1.601 -0.736 RESID 172 (L): 0.438 -0.332 -0.351 -0.691 0.260 -0.115 RESID 173 (H): -0.056 -0.064 0.317 0.366 -2.408 -0.106 RESID 174 (P): ----- -0.195 0.845 -1.021 1.178 ----- RESID 175 (G): -3.318 ----- 0.432 1.373 ----- -1.241 RESID 176 (Q): -2.672 0.076 0.204 0.825 -1.351 -0.430 RESID 177 (K): -2.496 0.143 0.059 -0.246 -0.513 0.203 RESID 178 (Y): 1.979 0.169 0.209 -0.016 0.100 0.050 RESID 179 (L): -4.078 0.152 0.420 0.579 2.136 -0.606 RESID 180 (V): 1.657 -0.100 0.396 1.202 0.732 -0.791 RESID 181 (Q): -2.382 -0.640 -0.756 0.802 2.627 -0.099 RESID 182 (V): -5.462 0.215 -1.251 0.112 1.012 0.037 RESID 183 (R): -4.673 0.046 -0.392 1.427 1.067 0.042 RESID 184 (C): -2.567 1.148 -0.940 -0.778 2.515 0.622 RESID 185 (K): -0.883 0.013 -1.887 0.041 0.995 0.753 RESID 186 (P): ----- 0.648 0.044 -1.280 -1.497 ----- RESID 187 (D): 2.312 0.312 0.212 0.634 -0.855 -0.237 RESID 188 (H): -0.555 -0.088 0.429 0.129 -0.261 -0.527 RESID 189 (G): 2.586 ----- 0.375 -0.934 ----- 0.328 RESID 190 (Y): 4.637 -0.095 0.137 -1.128 -1.136 0.297 RESID 191 (W): -5.564 0.021 2.029 -1.701 1.179 -1.083 RESID 192 (S): -2.494 -0.179 0.293 0.416 2.485 1.291 RESID 193 (A): -2.816 0.003 2.452 0.003 0.409 1.166 RESID 194 (W): 0.542 -0.390 1.718 1.742 1.383 -0.365 RESID 195 (S): 0.753 -0.061 -3.642 -1.424 -0.429 1.252 RESID 196 (P): ----- 0.096 3.399 0.699 -1.105 ----- RESID 197 (A): 1.908 -0.112 1.894 1.247 -2.701 0.804 RESID 198 (T): -2.484 -0.196 -1.184 -0.197 0.626 -0.356 RESID 199 (F): -1.921 0.596 -0.600 -1.706 1.184 -0.492 RESID 200 (I): -5.541 0.095 -2.303 -1.557 -1.062 -0.369 RESID 201 (Q): -0.216 0.097 -0.621 0.373 -0.218 0.065 RESID 202 (I): 0.527 0.062 0.559 -1.678 -1.555 -0.136 RESID 203 (P): ----- -0.052 ----- ----- 0.429 ----- RESID 204 (S): 0.547 -0.254 -1.178 -0.340 -0.075 -0.811 RESID 205 (D): -0.394 -0.035 -1.372 -0.991 0.300 -0.319 RESID 206 (F): -1.749 -0.261 -0.241 -1.671 0.222 0.108 RESID 207 (T): 2.881 0.238 0.308 -1.617 0.856 0.045 RESID 208 (M): 1.213 0.385 -0.694 -0.280 0.367 0.058 RESID 209 (N): -2.747 0.217 -0.821 -0.709 0.162 0.028 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 97 Average Difference: 1.430 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 114 Average Difference: -0.034 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 108 Average Difference: 0.190 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 108 Average Difference: 0.033 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 105 Average Difference: -0.365 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 97 Average Difference: 0.069 +/- 0.490 ppm