REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y15_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPMIH FGNDWEDRYY RENMYRYPNQ VYYRPVDQYS DATA SEQUENCE NQNTFVHDcV NITIKQHTVT TTTKGENFTE TDVKMMERVV EQMcVTQYQK DATA SEQUENCE ESQAYYDGRR SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 121 V HA 0.000 4.027 4.120 -0.155 0.000 0.244 121 V C 0.000 176.025 176.094 -0.115 0.000 1.182 121 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 121 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 122 V N 5.287 125.092 119.914 -0.182 0.000 3.478 122 V HA 0.053 4.099 4.120 -0.123 0.000 0.323 122 V C 0.099 176.126 176.094 -0.113 0.000 1.241 122 V CA -0.330 61.874 62.300 -0.161 0.000 1.274 122 V CB -0.589 31.092 31.823 -0.236 0.000 1.115 122 V HN 0.382 8.419 8.190 -0.255 0.000 0.424 123 G N -0.755 107.994 108.800 -0.085 0.000 2.153 123 G HA2 -0.232 3.700 3.960 -0.047 0.000 0.252 123 G HA3 -0.232 3.695 3.960 -0.055 0.000 0.252 123 G C -0.351 174.511 174.900 -0.063 0.000 0.994 123 G CA 0.118 45.182 45.100 -0.061 0.000 0.698 123 G HN -0.585 7.549 8.290 -0.079 0.108 0.521 124 G N -2.443 106.307 108.800 -0.082 0.000 3.064 124 G HA2 -0.038 3.897 3.960 -0.042 0.000 0.151 124 G HA3 -0.038 3.876 3.960 -0.077 0.000 0.151 124 G C -1.247 173.618 174.900 -0.058 0.000 1.489 124 G CA 0.089 45.149 45.100 -0.067 0.000 1.066 124 G HN -0.390 7.801 8.290 -0.104 0.037 0.740 125 L N 1.301 122.463 121.223 -0.103 0.000 3.538 125 L HA -0.180 4.102 4.340 -0.098 0.000 0.534 125 L C 1.252 178.211 176.870 0.148 0.000 1.001 125 L CA -0.181 54.625 54.840 -0.057 0.000 1.156 125 L CB -0.211 41.702 42.059 -0.244 0.000 0.908 125 L HN -0.021 8.108 8.230 -0.168 0.000 0.673 126 G N 3.155 112.127 108.800 0.287 0.000 3.375 126 G HA2 -0.177 3.831 3.960 0.080 0.000 0.247 126 G HA3 -0.177 3.845 3.960 0.102 0.000 0.247 126 G C -0.340 174.605 174.900 0.075 0.000 1.343 126 G CA 0.064 45.244 45.100 0.134 0.000 1.368 126 G HN 0.512 9.116 8.290 0.523 0.000 0.549 127 G N -2.903 105.973 108.800 0.126 0.000 2.175 127 G HA2 -0.204 3.789 3.960 0.056 0.000 0.182 127 G HA3 -0.204 3.764 3.960 0.013 0.000 0.182 127 G C -0.345 174.604 174.900 0.082 0.000 1.003 127 G CA -0.687 44.450 45.100 0.062 0.000 0.666 127 G HN -0.395 7.875 8.290 0.159 0.116 0.506 128 Y N -0.418 119.838 120.300 -0.073 0.000 2.810 128 Y HA -0.335 4.278 4.550 -0.046 -0.091 0.332 128 Y C -0.123 175.787 175.900 0.016 0.000 1.243 128 Y CA 1.122 59.181 58.100 -0.068 0.000 1.537 128 Y CB 0.395 38.738 38.460 -0.196 0.000 1.265 128 Y HN -0.471 8.117 8.280 0.514 0.000 0.572 129 M N 3.834 123.456 119.600 0.037 0.000 2.318 129 M HA 0.163 4.653 4.480 0.017 0.000 0.347 129 M C -1.203 174.879 176.300 -0.365 0.000 1.175 129 M CA -0.709 54.502 55.300 -0.149 0.000 1.075 129 M CB 2.693 35.140 32.600 -0.256 0.000 1.614 129 M HN 0.088 8.340 8.290 -0.063 0.000 0.456 130 L N 1.846 122.866 121.223 -0.338 0.000 2.475 130 L HA -0.042 3.872 4.340 -0.710 0.000 0.253 130 L C -0.661 175.908 176.870 -0.502 0.000 1.198 130 L CA 0.113 54.620 54.840 -0.556 0.000 0.814 130 L CB 1.675 43.412 42.059 -0.536 0.000 1.134 130 L HN 0.218 8.328 8.230 -0.201 0.000 0.478 131 G N -0.392 108.256 108.800 -0.253 0.000 2.937 131 G HA2 -0.033 4.139 3.960 0.352 0.000 0.160 131 G HA3 -0.033 4.013 3.960 0.121 -0.012 0.160 131 G C -1.581 173.387 174.900 0.112 0.000 1.863 131 G CA 1.392 46.538 45.100 0.078 0.000 0.941 131 G HN -0.087 8.040 8.290 -0.271 0.000 0.419 132 S N 1.319 117.076 115.700 0.094 0.000 4.193 132 S HA -0.049 4.458 4.470 0.061 0.000 0.211 132 S C -1.265 173.360 174.600 0.042 0.000 1.162 132 S CA 0.716 58.960 58.200 0.074 0.000 1.039 132 S CB 1.326 64.584 63.200 0.097 0.000 1.371 132 S HN 0.054 8.417 8.310 0.088 0.000 0.550 133 A N -0.468 122.381 122.820 0.047 0.000 1.724 133 A HA 0.000 4.503 4.320 0.030 -0.165 0.238 133 A C -2.061 175.550 177.584 0.044 0.000 0.903 133 A CA 0.459 52.517 52.037 0.036 0.000 0.652 133 A CB 0.257 19.273 19.000 0.028 0.000 0.679 133 A HN -0.226 7.964 8.150 0.065 0.000 0.326 134 M N 1.805 121.432 119.600 0.045 0.000 2.716 134 M HA 0.300 4.805 4.480 0.042 0.000 0.278 134 M C -1.984 174.345 176.300 0.048 0.000 1.281 134 M CA -1.062 54.267 55.300 0.048 0.000 0.814 134 M CB 3.989 36.624 32.600 0.057 0.000 1.719 134 M HN 0.264 8.579 8.290 0.041 0.000 0.457 135 S N -1.050 114.681 115.700 0.052 0.000 2.718 135 S HA 0.150 4.648 4.470 0.046 0.000 0.292 135 S C -0.786 173.863 174.600 0.082 0.000 1.125 135 S CA -1.302 56.930 58.200 0.053 0.000 1.013 135 S CB 1.424 64.648 63.200 0.041 0.000 1.192 135 S HN 0.010 8.350 8.310 0.051 0.000 0.535 136 R N 0.733 121.282 120.500 0.082 0.000 2.345 136 R HA 0.174 4.642 4.340 0.213 0.000 0.331 136 R C -1.558 174.825 176.300 0.138 0.000 1.067 136 R CA -1.239 54.941 56.100 0.132 0.000 0.962 136 R CB -1.407 28.914 30.300 0.036 0.000 0.987 136 R HN 0.154 8.455 8.270 0.052 0.000 0.451 137 P HA -0.077 4.387 4.420 0.074 0.000 0.282 137 P C -1.722 175.678 177.300 0.167 0.000 1.286 137 P CA -0.383 62.785 63.100 0.113 0.000 0.777 137 P CB 0.796 32.530 31.700 0.056 0.000 1.184 138 M N 0.119 119.746 119.600 0.044 0.000 2.065 138 M HA 0.218 4.826 4.480 0.214 0.000 0.332 138 M C -1.146 174.943 176.300 -0.353 0.000 0.988 138 M CA -1.403 53.891 55.300 -0.011 0.000 0.944 138 M CB 0.796 33.367 32.600 -0.048 0.000 1.357 138 M HN 0.048 8.332 8.290 -0.010 0.000 0.388 139 I N 4.098 124.439 120.570 -0.382 0.000 3.194 139 I HA -0.124 3.682 4.170 -0.607 0.000 0.283 139 I C 0.389 175.976 176.117 -0.883 0.000 1.199 139 I CA -0.728 60.108 61.300 -0.774 0.000 1.328 139 I CB 0.403 37.602 38.000 -1.334 0.000 1.404 139 I HN 0.267 8.420 8.210 -0.095 0.000 0.618 140 H N 1.661 120.412 119.070 -0.532 0.000 2.348 140 H HA 0.246 4.701 4.556 -0.169 0.000 0.232 140 H C -0.715 174.422 175.328 -0.319 0.000 1.419 140 H CA -0.908 54.964 56.048 -0.293 0.000 1.416 140 H CB -1.280 28.378 29.762 -0.172 0.000 1.510 140 H HN 0.116 8.053 8.280 -0.572 0.000 0.507 141 F N 0.579 120.498 119.950 -0.051 0.000 2.451 141 F HA -0.240 4.233 4.527 -0.090 0.000 0.299 141 F C 0.993 176.742 175.800 -0.085 0.000 1.101 141 F CA 1.103 59.041 58.000 -0.105 0.000 1.436 141 F CB -0.029 38.848 39.000 -0.204 0.000 1.074 141 F HN -0.395 7.970 8.300 -0.189 -0.179 0.553 142 G N -1.662 107.197 108.800 0.099 0.000 2.148 142 G HA2 -0.429 3.568 3.960 0.061 0.000 0.254 142 G HA3 -0.429 3.560 3.960 0.048 0.000 0.254 142 G C -1.178 173.741 174.900 0.031 0.000 0.981 142 G CA 0.148 45.284 45.100 0.059 0.000 0.670 142 G HN -0.183 8.135 8.290 0.107 0.036 0.528 143 N N -0.797 117.886 118.700 -0.028 0.000 2.284 143 N HA 0.243 4.988 4.740 0.010 0.000 0.300 143 N C -0.812 174.634 175.510 -0.108 0.000 1.047 143 N CA -1.452 51.538 53.050 -0.100 0.000 0.821 143 N CB 2.495 40.796 38.487 -0.310 0.000 1.337 143 N HN -0.547 7.786 8.380 -0.002 0.046 0.482 144 D N 6.224 126.643 120.400 0.032 0.000 2.104 144 D HA -0.301 4.390 4.640 0.084 0.000 0.194 144 D C 1.689 178.064 176.300 0.125 0.000 0.994 144 D CA 4.334 58.392 54.000 0.095 0.000 0.830 144 D CB 0.122 41.006 40.800 0.140 0.000 0.959 144 D HN 0.553 8.974 8.370 0.084 0.000 0.452 145 W N -3.941 117.408 121.300 0.083 0.000 2.374 145 W HA -0.219 4.491 4.660 0.084 0.000 0.288 145 W C 1.254 177.837 176.519 0.106 0.000 1.218 145 W CA 2.074 59.464 57.345 0.076 0.000 1.245 145 W CB -0.759 28.717 29.460 0.027 0.000 1.126 145 W HN -0.083 8.312 8.180 0.359 0.000 0.545 146 E N 2.445 122.183 120.200 -0.770 0.000 2.047 146 E HA -0.404 3.364 4.350 -0.969 0.000 0.191 146 E C 2.216 178.718 176.600 -0.164 0.000 0.987 146 E CA 3.515 59.362 56.400 -0.923 0.000 0.799 146 E CB -0.323 28.624 29.700 -1.255 0.000 0.752 146 E HN -0.859 6.778 8.360 -0.977 0.137 0.449 147 D N -1.183 119.269 120.400 0.086 0.000 2.182 147 D HA -0.266 4.676 4.640 0.503 0.000 0.201 147 D C 2.574 179.013 176.300 0.232 0.000 0.986 147 D CA 3.906 58.075 54.000 0.282 0.000 0.847 147 D CB -0.202 40.714 40.800 0.193 0.000 0.942 147 D HN -0.278 8.076 8.370 -0.026 0.000 0.467 148 R N -0.634 119.985 120.500 0.197 0.000 2.057 148 R HA -0.186 4.240 4.340 0.143 0.000 0.229 148 R C 2.154 178.583 176.300 0.215 0.000 1.136 148 R CA 1.987 58.204 56.100 0.195 0.000 0.952 148 R CB -0.747 29.684 30.300 0.219 0.000 0.848 148 R HN -0.569 7.681 8.270 0.180 0.129 0.430 149 Y N 2.168 122.567 120.300 0.165 0.000 2.097 149 Y HA -0.399 4.240 4.550 0.149 0.000 0.282 149 Y C 2.050 178.016 175.900 0.109 0.000 1.152 149 Y CA 3.242 61.443 58.100 0.168 0.000 1.136 149 Y CB -0.257 38.385 38.460 0.304 0.000 0.975 149 Y HN 0.400 8.830 8.280 0.438 0.113 0.498 150 Y N -0.555 119.692 120.300 -0.088 0.000 2.128 150 Y HA -0.432 3.945 4.550 -0.288 0.000 0.284 150 Y C 1.685 177.534 175.900 -0.085 0.000 1.154 150 Y CA 3.105 61.139 58.100 -0.109 0.000 1.149 150 Y CB -0.273 38.313 38.460 0.209 0.000 0.976 150 Y HN 0.489 8.925 8.280 0.261 0.000 0.505 151 R N -1.840 118.537 120.500 -0.204 0.000 2.170 151 R HA -0.375 3.674 4.340 -0.485 0.000 0.242 151 R C 1.846 177.998 176.300 -0.248 0.000 1.145 151 R CA 2.856 58.791 56.100 -0.277 0.000 0.984 151 R CB -0.201 30.064 30.300 -0.059 0.000 0.869 151 R HN -0.585 7.665 8.270 0.081 0.069 0.455 152 E N -2.509 117.581 120.200 -0.183 0.000 2.057 152 E HA -0.109 4.198 4.350 -0.073 0.000 0.190 152 E C 1.621 178.139 176.600 -0.136 0.000 0.969 152 E CA 2.478 58.811 56.400 -0.111 0.000 0.812 152 E CB 0.481 30.160 29.700 -0.035 0.000 0.777 152 E HN -0.496 7.652 8.360 -0.151 0.122 0.455 153 N N -0.753 117.718 118.700 -0.382 0.000 2.336 153 N HA 0.129 4.612 4.740 -0.427 0.000 0.189 153 N C 2.033 176.942 175.510 -1.002 0.000 1.113 153 N CA 0.822 53.491 53.050 -0.634 0.000 0.858 153 N CB 0.456 38.477 38.487 -0.778 0.000 0.970 153 N HN -0.016 8.094 8.380 -0.451 0.000 0.471 154 M N 0.468 119.571 119.600 -0.828 0.000 2.252 154 M HA -0.446 3.455 4.480 -0.964 0.000 0.257 154 M C 1.374 177.307 176.300 -0.612 0.000 1.077 154 M CA 4.051 58.861 55.300 -0.816 0.000 1.066 154 M CB -1.024 31.083 32.600 -0.822 0.000 1.380 154 M HN 0.358 8.162 8.290 -0.725 0.050 0.412 155 Y N -3.954 116.137 120.300 -0.348 0.000 2.421 155 Y HA -0.216 4.249 4.550 -0.142 0.000 0.292 155 Y C 0.666 176.469 175.900 -0.161 0.000 1.136 155 Y CA 1.287 59.267 58.100 -0.200 0.000 1.255 155 Y CB -1.148 37.213 38.460 -0.164 0.000 0.991 155 Y HN -0.650 7.277 8.280 -0.491 0.058 0.552 156 R N -3.298 116.586 120.500 -1.026 0.000 2.152 156 R HA -0.260 3.874 4.340 -0.344 0.000 0.232 156 R C 0.067 176.409 176.300 0.070 0.000 1.117 156 R CA 2.076 57.868 56.100 -0.515 0.000 0.981 156 R CB 0.309 30.261 30.300 -0.580 0.000 0.870 156 R HN -0.419 6.739 8.270 -1.623 0.139 0.451 157 Y N -2.594 117.720 120.300 0.024 0.000 2.298 157 Y HA 0.023 4.711 4.550 0.230 0.000 0.329 157 Y C -1.586 174.285 175.900 -0.049 0.000 1.293 157 Y CA -3.914 54.242 58.100 0.094 0.000 1.388 157 Y CB -1.265 37.255 38.460 0.101 0.000 1.309 157 Y HN -0.891 7.163 8.280 -0.305 0.043 0.544 158 P HA 0.042 4.169 4.420 -0.488 0.000 0.276 158 P C -1.387 175.879 177.300 -0.057 0.000 1.244 158 P CA -0.598 62.347 63.100 -0.257 0.000 0.801 158 P CB 1.039 32.540 31.700 -0.331 0.000 1.006 159 N N -2.117 116.543 118.700 -0.066 0.000 2.236 159 N HA 0.089 4.846 4.740 0.029 0.000 0.196 159 N C -1.067 174.447 175.510 0.007 0.000 1.114 159 N CA 0.182 53.233 53.050 0.000 0.000 0.859 159 N CB 1.456 39.947 38.487 0.007 0.000 0.982 159 N HN 0.351 8.655 8.380 -0.127 0.000 0.493 160 Q N -4.579 115.215 119.800 -0.009 0.000 2.553 160 Q HA 0.222 4.575 4.340 0.022 0.000 0.293 160 Q C -2.397 173.602 176.000 -0.001 0.000 1.038 160 Q CA -1.040 54.758 55.803 -0.008 0.000 0.777 160 Q CB 4.119 32.822 28.738 -0.058 0.000 1.487 160 Q HN -0.495 7.689 8.270 -0.035 0.066 0.426 161 V N -4.631 115.290 119.914 0.013 0.000 2.789 161 V HA 0.357 4.518 4.120 0.069 0.000 0.311 161 V C -2.008 174.103 176.094 0.027 0.000 1.073 161 V CA -1.821 60.517 62.300 0.064 0.000 0.921 161 V CB 2.793 34.695 31.823 0.132 0.000 1.009 161 V HN -0.121 8.083 8.190 0.024 0.000 0.426 162 Y N 3.879 124.201 120.300 0.038 0.000 2.336 162 Y HA 0.372 5.005 4.550 -0.153 -0.175 0.335 162 Y C -0.307 175.636 175.900 0.073 0.000 1.046 162 Y CA 0.014 58.102 58.100 -0.020 0.000 1.198 162 Y CB 0.856 39.310 38.460 -0.010 0.000 1.182 162 Y HN 0.247 8.685 8.280 0.263 0.000 0.502 163 Y N -0.611 119.805 120.300 0.192 0.000 2.773 163 Y HA 0.500 4.901 4.550 -0.249 0.000 0.323 163 Y C -2.069 173.656 175.900 -0.291 0.000 1.183 163 Y CA -3.295 54.699 58.100 -0.176 0.000 1.144 163 Y CB 1.703 39.987 38.460 -0.292 0.000 1.340 163 Y HN 0.923 9.019 8.280 -0.307 0.000 0.531 164 R N -2.068 118.234 120.500 -0.330 0.000 2.732 164 R HA 0.506 4.675 4.340 -0.285 0.000 0.278 164 R C -2.179 174.115 176.300 -0.010 0.000 0.976 164 R CA -3.844 52.075 56.100 -0.300 0.000 0.963 164 R CB 0.219 30.284 30.300 -0.392 0.000 1.150 164 R HN 0.288 8.013 8.270 -0.909 0.000 0.478 165 P HA 0.133 4.651 4.420 0.163 0.000 0.271 165 P C -0.455 176.892 177.300 0.078 0.000 1.218 165 P CA -0.500 62.664 63.100 0.106 0.000 0.780 165 P CB 0.633 32.367 31.700 0.057 0.000 0.901 166 V N -1.532 118.353 119.914 -0.049 0.000 3.241 166 V HA -0.221 3.944 4.120 0.075 0.000 0.269 166 V C 0.301 176.237 176.094 -0.264 0.000 1.151 166 V CA 1.470 63.671 62.300 -0.164 0.000 1.158 166 V CB 0.345 31.879 31.823 -0.482 0.000 0.764 166 V HN 0.176 8.291 8.190 -0.126 0.000 0.508 167 D N -0.377 119.872 120.400 -0.252 0.000 2.482 167 D HA -0.186 4.258 4.640 -0.327 0.000 0.244 167 D C -0.738 175.550 176.300 -0.021 0.000 1.242 167 D CA 0.544 54.430 54.000 -0.190 0.000 1.097 167 D CB -1.522 39.217 40.800 -0.102 0.000 1.109 167 D HN -0.264 7.891 8.370 -0.170 0.114 0.510 168 Q N 1.365 121.173 119.800 0.012 0.000 3.230 168 Q HA -0.328 4.062 4.340 0.083 0.000 0.025 168 Q C -2.556 173.547 176.000 0.171 0.000 1.707 168 Q CA 1.174 57.020 55.803 0.071 0.000 0.242 168 Q CB -1.463 27.299 28.738 0.039 0.000 0.584 168 Q HN -0.143 8.105 8.270 -0.037 0.000 0.322 169 Y N 4.257 124.573 120.300 0.027 0.000 3.275 169 Y HA 0.079 4.651 4.550 0.036 0.000 0.179 169 Y C -0.648 175.276 175.900 0.039 0.000 1.009 169 Y CA 0.781 58.911 58.100 0.049 0.000 1.740 169 Y CB 1.704 40.237 38.460 0.122 0.000 1.412 169 Y HN 0.166 8.528 8.280 0.137 0.000 0.331 170 S N 0.844 116.654 115.700 0.183 0.000 3.278 170 S HA -0.364 4.186 4.470 0.134 0.000 0.857 170 S C -1.273 173.415 174.600 0.147 0.000 1.108 170 S CA 0.960 59.231 58.200 0.118 0.000 1.109 170 S CB 0.019 63.240 63.200 0.036 0.000 0.774 170 S HN 0.042 8.512 8.310 0.266 0.000 0.261 171 N N 0.387 119.136 118.700 0.082 0.000 2.709 171 N HA -0.261 4.480 4.740 0.002 0.000 0.271 171 N C -0.033 175.457 175.510 -0.033 0.000 1.552 171 N CA 0.563 53.632 53.050 0.033 0.000 1.241 171 N CB 0.029 38.544 38.487 0.046 0.000 0.840 171 N HN 0.131 8.552 8.380 0.067 0.000 0.480 172 Q N 5.359 125.028 119.800 -0.217 0.000 2.181 172 Q HA -0.411 3.422 4.340 -0.844 0.000 0.205 172 Q C 1.090 176.972 176.000 -0.197 0.000 0.980 172 Q CA 2.994 58.525 55.803 -0.454 0.000 0.862 172 Q CB 0.104 28.581 28.738 -0.436 0.000 0.905 172 Q HN 0.520 8.696 8.270 -0.157 0.000 0.429 173 N N -0.355 118.288 118.700 -0.095 0.000 2.018 173 N HA -0.307 4.332 4.740 -0.168 0.000 0.196 173 N C 2.144 177.658 175.510 0.006 0.000 1.043 173 N CA 3.792 56.797 53.050 -0.076 0.000 0.856 173 N CB -0.478 38.003 38.487 -0.010 0.000 1.042 173 N HN -0.402 8.095 8.380 -0.079 -0.164 0.423 174 T N 1.677 116.303 114.554 0.119 0.000 2.904 174 T HA -0.267 4.211 4.350 0.214 0.000 0.267 174 T C 1.600 176.484 174.700 0.307 0.000 1.059 174 T CA 4.147 66.383 62.100 0.227 0.000 1.137 174 T CB -0.269 68.734 68.868 0.226 0.000 0.879 174 T HN -0.547 7.754 8.240 0.103 0.000 0.467 175 F N 3.465 123.442 119.950 0.044 0.000 2.075 175 F HA -0.390 3.924 4.527 -0.355 0.000 0.297 175 F C 1.276 177.004 175.800 -0.119 0.000 1.113 175 F CA 4.132 61.978 58.000 -0.257 0.000 1.218 175 F CB 0.167 38.790 39.000 -0.628 0.000 0.984 175 F HN -0.589 7.774 8.300 0.250 0.088 0.472 176 V N -0.285 119.727 119.914 0.164 0.000 2.261 176 V HA -0.716 3.509 4.120 0.175 0.000 0.246 176 V C 1.779 177.937 176.094 0.107 0.000 1.047 176 V CA 4.990 67.345 62.300 0.091 0.000 1.015 176 V CB -0.148 31.642 31.823 -0.056 0.000 0.642 176 V HN 0.359 8.597 8.190 0.080 0.000 0.446 177 H N -1.160 117.951 119.070 0.068 0.000 2.428 177 H HA -0.114 4.463 4.556 0.034 0.000 0.296 177 H C 2.520 177.879 175.328 0.053 0.000 1.062 177 H CA 2.100 58.176 56.048 0.048 0.000 1.350 177 H CB -0.605 29.180 29.762 0.038 0.000 1.403 177 H HN 0.406 8.627 8.280 0.084 0.109 0.533 178 D N 0.161 120.681 120.400 0.201 0.000 2.183 178 D HA -0.136 4.585 4.640 0.135 0.000 0.203 178 D C 1.794 178.184 176.300 0.151 0.000 0.969 178 D CA 3.486 57.585 54.000 0.166 0.000 0.842 178 D CB 0.257 41.184 40.800 0.213 0.000 0.957 178 D HN 0.160 8.541 8.370 0.208 0.114 0.484 179 c N 1.069 119.732 118.600 0.105 0.000 2.436 179 c HA -0.067 4.751 4.570 0.162 -0.150 0.277 179 c C 2.514 176.673 174.090 0.114 0.000 1.241 179 c CA 3.108 59.504 56.329 0.111 0.000 1.721 179 c CB -1.764 40.789 42.510 0.072 0.000 2.043 179 c HN -0.393 7.882 8.230 0.075 0.000 0.472 180 V N 0.933 120.916 119.914 0.115 0.000 2.332 180 V HA -0.608 3.553 4.120 0.069 0.000 0.248 180 V C 2.091 178.206 176.094 0.035 0.000 1.055 180 V CA 4.915 67.266 62.300 0.085 0.000 1.038 180 V CB -0.429 31.474 31.823 0.134 0.000 0.651 180 V HN 0.619 8.783 8.190 0.140 0.111 0.450 181 N N 0.132 118.851 118.700 0.031 0.000 2.018 181 N HA -0.333 4.383 4.740 -0.041 0.000 0.196 181 N C 2.762 178.240 175.510 -0.054 0.000 1.043 181 N CA 3.438 56.476 53.050 -0.020 0.000 0.856 181 N CB -0.144 38.337 38.487 -0.010 0.000 1.042 181 N HN -0.107 8.203 8.380 0.073 0.114 0.423 182 I N -0.641 119.885 120.570 -0.073 0.000 2.315 182 I HA -0.307 3.721 4.170 -0.236 0.000 0.248 182 I C 1.704 177.770 176.117 -0.084 0.000 1.117 182 I CA 2.612 63.794 61.300 -0.196 0.000 1.404 182 I CB -0.151 37.576 38.000 -0.455 0.000 1.071 182 I HN 0.091 8.288 8.210 -0.021 0.000 0.419 183 T N 2.487 117.064 114.554 0.037 0.000 2.812 183 T HA -0.312 4.183 4.350 0.243 0.000 0.264 183 T C 1.925 176.668 174.700 0.072 0.000 1.042 183 T CA 5.714 67.896 62.100 0.136 0.000 1.140 183 T CB -0.180 68.780 68.868 0.153 0.000 0.870 183 T HN 0.208 8.368 8.240 0.048 0.108 0.445 184 I N -1.425 119.138 120.570 -0.011 0.000 3.176 184 I HA -0.283 3.829 4.170 -0.096 0.000 0.275 184 I C 0.644 176.719 176.117 -0.070 0.000 1.298 184 I CA 2.732 63.984 61.300 -0.079 0.000 1.445 184 I CB -0.567 37.356 38.000 -0.129 0.000 1.075 184 I HN 0.201 8.402 8.210 -0.015 0.000 0.482 185 K N -2.242 118.123 120.400 -0.059 0.000 2.353 185 K HA 0.147 4.432 4.320 -0.059 0.000 0.195 185 K C 0.756 177.317 176.600 -0.064 0.000 1.031 185 K CA 1.162 57.406 56.287 -0.072 0.000 1.079 185 K CB 0.198 32.633 32.500 -0.109 0.000 0.857 185 K HN -0.784 7.238 8.250 -0.057 0.194 0.535 186 Q N -1.104 118.685 119.800 -0.019 0.000 2.389 186 Q HA 0.023 4.331 4.340 -0.054 0.000 0.201 186 Q C 1.132 177.146 176.000 0.024 0.000 0.956 186 Q CA 2.324 58.131 55.803 0.007 0.000 0.871 186 Q CB 1.514 30.322 28.738 0.116 0.000 0.990 186 Q HN -0.338 7.796 8.270 0.015 0.145 0.554 187 H N 0.377 119.514 119.070 0.112 0.000 2.555 187 H HA 0.077 4.734 4.556 0.168 0.000 0.269 187 H C 2.097 177.564 175.328 0.231 0.000 0.988 187 H CA 3.326 59.471 56.048 0.162 0.000 1.178 187 H CB 0.887 30.752 29.762 0.171 0.000 1.373 187 H HN 0.445 8.858 8.280 0.220 0.000 0.588 188 T N -1.051 113.621 114.554 0.197 0.000 2.559 188 T HA -0.240 4.361 4.350 0.418 0.000 0.251 188 T C 1.834 176.617 174.700 0.138 0.000 1.122 188 T CA 3.360 65.585 62.100 0.208 0.000 1.231 188 T CB 0.050 68.961 68.868 0.072 0.000 0.881 188 T HN -0.398 7.870 8.240 0.100 0.032 0.397 189 V N 2.582 122.527 119.914 0.051 0.000 2.277 189 V HA -0.476 3.662 4.120 0.029 0.000 0.253 189 V C 2.167 178.265 176.094 0.007 0.000 1.067 189 V CA 3.706 66.017 62.300 0.018 0.000 1.047 189 V CB -0.675 31.135 31.823 -0.021 0.000 0.649 189 V HN -0.015 8.192 8.190 0.029 0.000 0.447 190 T N -0.137 114.397 114.554 -0.033 0.000 2.897 190 T HA -0.277 4.036 4.350 -0.061 0.000 0.271 190 T C 1.263 175.950 174.700 -0.021 0.000 1.084 190 T CA 3.758 65.809 62.100 -0.082 0.000 1.123 190 T CB 0.064 68.765 68.868 -0.279 0.000 0.865 190 T HN 0.329 8.413 8.240 -0.041 0.132 0.496 191 T N 0.935 115.519 114.554 0.050 0.000 3.125 191 T HA 0.237 4.623 4.350 0.060 0.000 0.252 191 T C 1.546 176.292 174.700 0.076 0.000 0.981 191 T CA 2.376 64.528 62.100 0.087 0.000 1.069 191 T CB 1.288 70.262 68.868 0.177 0.000 1.091 191 T HN 0.253 8.366 8.240 0.078 0.174 0.460 192 T N 4.499 119.120 114.554 0.112 0.000 3.139 192 T HA -0.096 4.551 4.350 0.083 -0.246 0.267 192 T C 0.795 175.526 174.700 0.052 0.000 1.164 192 T CA 3.323 65.479 62.100 0.093 0.000 1.075 192 T CB -0.817 68.128 68.868 0.128 0.000 0.904 192 T HN 0.440 8.660 8.240 0.165 0.119 0.540 193 T N -0.452 114.124 114.554 0.037 0.000 3.054 193 T HA 0.059 4.420 4.350 0.020 0.000 0.255 193 T C -0.081 174.629 174.700 0.017 0.000 1.035 193 T CA 0.332 62.444 62.100 0.020 0.000 0.941 193 T CB 0.179 69.053 68.868 0.010 0.000 1.026 193 T HN -0.527 7.624 8.240 0.040 0.113 0.533 194 K N -0.652 119.760 120.400 0.021 0.000 2.374 194 K HA 0.121 4.449 4.320 0.013 0.000 0.202 194 K C 0.331 176.939 176.600 0.014 0.000 1.040 194 K CA -0.069 56.228 56.287 0.016 0.000 1.085 194 K CB 0.966 33.477 32.500 0.019 0.000 0.873 194 K HN -0.136 7.947 8.250 0.028 0.184 0.539 195 G N -1.121 107.689 108.800 0.017 0.000 2.141 195 G HA2 -0.395 3.576 3.960 0.017 0.000 0.231 195 G HA3 -0.395 3.572 3.960 0.010 0.000 0.231 195 G C -0.330 174.574 174.900 0.007 0.000 0.984 195 G CA -0.239 44.869 45.100 0.014 0.000 0.660 195 G HN -0.126 8.104 8.290 0.022 0.073 0.525 196 E N 0.632 120.834 120.200 0.002 0.000 2.371 196 E HA -0.037 4.292 4.350 -0.035 0.000 0.257 196 E C -1.508 175.090 176.600 -0.005 0.000 1.134 196 E CA -0.417 55.965 56.400 -0.030 0.000 0.919 196 E CB 1.259 30.910 29.700 -0.082 0.000 1.025 196 E HN -0.485 7.884 8.360 0.014 0.000 0.438 197 N N 2.563 121.250 118.700 -0.021 0.000 2.640 197 N HA 0.156 4.953 4.740 0.095 0.000 0.262 197 N C -1.511 174.044 175.510 0.076 0.000 1.174 197 N CA -0.103 52.977 53.050 0.049 0.000 0.791 197 N CB 0.554 39.070 38.487 0.049 0.000 1.279 197 N HN 0.207 8.544 8.380 -0.071 0.000 0.535 198 F N 2.897 122.891 119.950 0.074 0.000 2.612 198 F HA -0.189 4.400 4.527 0.103 0.000 0.389 198 F C 1.638 177.488 175.800 0.083 0.000 1.055 198 F CA 0.852 58.906 58.000 0.089 0.000 1.232 198 F CB 0.051 39.105 39.000 0.089 0.000 1.044 198 F HN -0.046 8.426 8.300 0.287 0.000 0.560 199 T N 4.047 118.799 114.554 0.329 0.000 2.802 199 T HA -0.057 4.393 4.350 0.167 0.000 0.305 199 T C 0.796 175.622 174.700 0.210 0.000 1.053 199 T CA -0.493 61.745 62.100 0.230 0.000 1.058 199 T CB 1.506 70.508 68.868 0.224 0.000 0.988 199 T HN 0.072 8.529 8.240 0.363 0.000 0.539 200 E N 1.660 121.940 120.200 0.134 0.000 2.051 200 E HA -0.382 4.015 4.350 0.077 0.000 0.192 200 E C 1.911 178.577 176.600 0.110 0.000 0.991 200 E CA 4.317 60.774 56.400 0.095 0.000 0.799 200 E CB -0.344 29.394 29.700 0.063 0.000 0.748 200 E HN 0.586 9.013 8.360 0.111 0.000 0.449 201 T N 0.356 114.996 114.554 0.144 0.000 2.684 201 T HA -0.411 4.020 4.350 0.135 0.000 0.267 201 T C 2.089 176.930 174.700 0.236 0.000 1.036 201 T CA 4.173 66.381 62.100 0.179 0.000 1.148 201 T CB -0.514 68.465 68.868 0.186 0.000 0.863 201 T HN -0.181 8.136 8.240 0.129 0.000 0.436 202 D N 2.220 122.828 120.400 0.346 0.000 2.104 202 D HA -0.210 4.742 4.640 0.521 0.000 0.194 202 D C 2.408 178.775 176.300 0.111 0.000 0.994 202 D CA 3.326 57.581 54.000 0.426 0.000 0.830 202 D CB -0.536 40.668 40.800 0.674 0.000 0.959 202 D HN -0.505 8.078 8.370 0.355 0.000 0.452 203 V N -0.047 119.873 119.914 0.011 0.000 2.324 203 V HA -0.505 3.382 4.120 -0.388 0.000 0.250 203 V C 1.855 177.864 176.094 -0.142 0.000 1.060 203 V CA 4.447 66.640 62.300 -0.179 0.000 1.042 203 V CB -0.240 31.514 31.823 -0.116 0.000 0.650 203 V HN -0.301 7.962 8.190 0.123 0.000 0.450 204 K N -1.677 118.694 120.400 -0.048 0.000 2.103 204 K HA -0.179 4.111 4.320 -0.051 0.000 0.204 204 K C 2.644 179.229 176.600 -0.024 0.000 1.052 204 K CA 2.634 58.901 56.287 -0.032 0.000 0.945 204 K CB -0.041 32.465 32.500 0.009 0.000 0.722 204 K HN -0.431 7.822 8.250 0.005 0.000 0.443 205 M N -0.037 119.548 119.600 -0.026 0.000 2.117 205 M HA -0.427 4.197 4.480 0.241 0.000 0.262 205 M C 1.928 178.154 176.300 -0.123 0.000 1.065 205 M CA 4.309 59.629 55.300 0.034 0.000 1.114 205 M CB 0.289 32.894 32.600 0.009 0.000 1.361 205 M HN -0.045 8.244 8.290 -0.002 0.000 0.408 206 M N -0.723 118.576 119.600 -0.502 0.000 2.267 206 M HA -0.462 3.293 4.480 -1.208 0.000 0.263 206 M C 1.369 177.456 176.300 -0.355 0.000 1.063 206 M CA 3.951 58.774 55.300 -0.795 0.000 1.090 206 M CB -0.261 31.813 32.600 -0.877 0.000 1.392 206 M HN 0.523 8.449 8.290 -0.428 0.107 0.422 207 E N -0.623 119.455 120.200 -0.205 0.000 2.038 207 E HA -0.458 3.836 4.350 -0.094 0.000 0.195 207 E C 2.102 178.664 176.600 -0.064 0.000 1.000 207 E CA 3.662 60.004 56.400 -0.098 0.000 0.803 207 E CB -0.331 29.335 29.700 -0.057 0.000 0.750 207 E HN -0.421 7.699 8.360 -0.197 0.122 0.448 208 R N -1.079 119.385 120.500 -0.060 0.000 2.073 208 R HA -0.267 4.029 4.340 -0.073 0.000 0.234 208 R C 2.597 178.810 176.300 -0.145 0.000 1.134 208 R CA 2.703 58.738 56.100 -0.108 0.000 0.952 208 R CB -0.705 29.467 30.300 -0.213 0.000 0.850 208 R HN -0.577 7.596 8.270 -0.022 0.084 0.433 209 V N 0.466 120.279 119.914 -0.169 0.000 2.214 209 V HA -0.476 3.568 4.120 -0.125 0.000 0.247 209 V C 1.611 177.673 176.094 -0.054 0.000 1.051 209 V CA 4.215 66.444 62.300 -0.118 0.000 1.003 209 V CB -0.484 31.293 31.823 -0.077 0.000 0.635 209 V HN -0.494 7.592 8.190 -0.173 0.000 0.447 210 V N -1.187 118.690 119.914 -0.062 0.000 2.594 210 V HA -0.580 3.552 4.120 0.019 0.000 0.253 210 V C 1.884 177.991 176.094 0.022 0.000 1.069 210 V CA 4.406 66.701 62.300 -0.008 0.000 1.082 210 V CB -0.534 31.274 31.823 -0.026 0.000 0.680 210 V HN 0.488 8.496 8.190 -0.123 0.109 0.469 211 E N 1.208 121.413 120.200 0.009 0.000 2.017 211 E HA -0.492 3.879 4.350 0.035 0.000 0.193 211 E C 2.016 178.617 176.600 0.002 0.000 0.997 211 E CA 3.871 60.280 56.400 0.015 0.000 0.804 211 E CB -0.162 29.548 29.700 0.017 0.000 0.757 211 E HN 0.217 8.557 8.360 -0.016 0.011 0.448 212 Q N -1.614 118.176 119.800 -0.016 0.000 2.224 212 Q HA -0.261 4.075 4.340 -0.006 0.000 0.203 212 Q C 2.983 178.996 176.000 0.022 0.000 0.970 212 Q CA 2.708 58.506 55.803 -0.008 0.000 0.865 212 Q CB 0.057 28.776 28.738 -0.032 0.000 0.922 212 Q HN -0.194 8.052 8.270 -0.040 0.000 0.445 213 M N 0.893 120.514 119.600 0.035 0.000 2.066 213 M HA -0.394 4.121 4.480 0.059 0.000 0.259 213 M C 2.166 178.517 176.300 0.085 0.000 1.074 213 M CA 4.456 59.794 55.300 0.062 0.000 1.114 213 M CB 0.058 32.700 32.600 0.071 0.000 1.306 213 M HN 0.254 8.538 8.290 0.022 0.020 0.411 214 c N -0.632 118.030 118.600 0.103 0.000 2.419 214 c HA -0.256 4.431 4.570 0.195 0.000 0.283 214 c C 2.272 176.455 174.090 0.156 0.000 1.373 214 c CA 3.332 59.758 56.329 0.162 0.000 1.781 214 c CB -2.354 40.265 42.510 0.182 0.000 1.886 214 c HN 0.261 8.434 8.230 0.085 0.108 0.520 215 V N 1.039 121.006 119.914 0.089 0.000 2.231 215 V HA -0.530 3.639 4.120 0.082 0.000 0.248 215 V C 1.912 178.052 176.094 0.077 0.000 1.054 215 V CA 5.651 67.994 62.300 0.072 0.000 1.015 215 V CB -0.155 31.685 31.823 0.028 0.000 0.638 215 V HN 0.293 8.501 8.190 0.062 0.019 0.444 216 T N 0.795 115.381 114.554 0.053 0.000 2.867 216 T HA -0.327 4.198 4.350 0.009 -0.170 0.268 216 T C 1.928 176.641 174.700 0.021 0.000 1.057 216 T CA 4.334 66.451 62.100 0.028 0.000 1.136 216 T CB -0.437 68.450 68.868 0.031 0.000 0.874 216 T HN -0.542 7.729 8.240 0.053 0.000 0.466 217 Q N 2.212 122.053 119.800 0.069 0.000 2.020 217 Q HA -0.280 4.089 4.340 0.048 0.000 0.202 217 Q C 1.995 177.980 176.000 -0.025 0.000 0.982 217 Q CA 2.774 58.621 55.803 0.074 0.000 0.838 217 Q CB -0.517 28.337 28.738 0.194 0.000 0.899 217 Q HN 0.085 8.235 8.270 0.096 0.178 0.423 218 Y N 0.870 121.077 120.300 -0.154 0.000 2.256 218 Y HA -0.426 3.676 4.550 -0.747 0.000 0.288 218 Y C 2.128 177.819 175.900 -0.348 0.000 1.155 218 Y CA 3.204 61.007 58.100 -0.494 0.000 1.203 218 Y CB -0.258 37.798 38.460 -0.674 0.000 0.980 218 Y HN 0.363 8.649 8.280 0.188 0.107 0.530 219 Q N -0.997 118.607 119.800 -0.326 0.000 2.084 219 Q HA -0.372 3.683 4.340 -0.475 0.000 0.202 219 Q C 2.447 178.273 176.000 -0.291 0.000 0.978 219 Q CA 3.199 58.806 55.803 -0.327 0.000 0.844 219 Q CB -0.357 28.299 28.738 -0.136 0.000 0.898 219 Q HN -0.259 7.821 8.270 -0.111 0.123 0.426 220 K N 0.304 120.579 120.400 -0.209 0.000 1.985 220 K HA -0.319 3.924 4.320 -0.129 0.000 0.210 220 K C 2.682 179.130 176.600 -0.254 0.000 1.047 220 K CA 2.993 59.179 56.287 -0.168 0.000 0.932 220 K CB -0.520 31.928 32.500 -0.085 0.000 0.716 220 K HN -0.292 7.762 8.250 -0.167 0.096 0.439 221 E N -2.623 117.360 120.200 -0.362 0.000 2.204 221 E HA -0.251 3.933 4.350 -0.275 0.000 0.195 221 E C 2.237 178.558 176.600 -0.464 0.000 0.990 221 E CA 2.675 58.836 56.400 -0.398 0.000 0.821 221 E CB -0.362 29.058 29.700 -0.467 0.000 0.750 221 E HN -0.087 8.064 8.360 -0.348 0.000 0.477 222 S N -1.010 114.282 115.700 -0.680 0.000 2.348 222 S HA -0.249 3.799 4.470 -0.703 0.000 0.219 222 S C 1.518 175.932 174.600 -0.310 0.000 1.033 222 S CA 3.507 61.320 58.200 -0.645 0.000 0.974 222 S CB 0.327 63.016 63.200 -0.852 0.000 0.868 222 S HN 0.168 7.850 8.310 -0.836 0.126 0.459 223 Q N 2.593 122.281 119.800 -0.185 0.000 2.049 223 Q HA -0.179 4.235 4.340 0.124 0.000 0.198 223 Q C 2.120 178.109 176.000 -0.019 0.000 0.971 223 Q CA 2.917 58.706 55.803 -0.023 0.000 0.833 223 Q CB 0.038 28.744 28.738 -0.053 0.000 0.896 223 Q HN -0.136 7.961 8.270 -0.289 0.000 0.434 224 A N -1.684 121.105 122.820 -0.052 0.000 2.032 224 A HA -0.320 3.995 4.320 -0.009 0.000 0.221 224 A C 0.766 178.363 177.584 0.021 0.000 1.165 224 A CA 3.113 55.139 52.037 -0.017 0.000 0.645 224 A CB -0.673 18.313 19.000 -0.023 0.000 0.807 224 A HN 0.433 8.414 8.150 -0.099 0.110 0.453 225 Y N -1.097 119.090 120.300 -0.188 0.000 2.117 225 Y HA -0.371 4.097 4.550 -0.137 0.000 0.277 225 Y C 1.528 177.356 175.900 -0.120 0.000 1.104 225 Y CA 3.169 61.139 58.100 -0.218 0.000 1.089 225 Y CB 0.060 38.273 38.460 -0.412 0.000 0.999 225 Y HN -0.767 7.381 8.280 -0.010 0.126 0.480 226 Y N -3.169 117.027 120.300 -0.173 0.000 2.365 226 Y HA -0.440 3.842 4.550 -0.447 0.000 0.287 226 Y C 1.943 177.741 175.900 -0.170 0.000 1.162 226 Y CA 2.215 60.162 58.100 -0.255 0.000 1.260 226 Y CB -0.588 37.803 38.460 -0.114 0.000 0.976 226 Y HN -0.043 8.074 8.280 -0.271 0.000 0.548 227 D N -3.331 117.088 120.400 0.032 0.000 2.431 227 D HA -0.005 4.633 4.640 -0.003 0.000 0.235 227 D C 2.698 178.986 176.300 -0.019 0.000 0.980 227 D CA 1.430 55.431 54.000 0.002 0.000 0.912 227 D CB 0.867 41.670 40.800 0.006 0.000 1.056 227 D HN 0.177 8.431 8.370 0.036 0.137 0.494 228 G N 0.763 109.550 108.800 -0.021 0.000 2.442 228 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.219 228 G HA3 -0.305 3.770 3.960 -0.004 -0.118 0.219 228 G C 0.655 175.532 174.900 -0.038 0.000 1.141 228 G CA 1.808 46.897 45.100 -0.018 0.000 0.763 228 G HN -0.485 7.690 8.290 -0.015 0.107 0.554 229 R N -1.613 118.835 120.500 -0.087 0.000 2.340 229 R HA -0.041 4.256 4.340 -0.072 0.000 0.215 229 R C 0.893 177.150 176.300 -0.071 0.000 1.017 229 R CA 0.101 56.137 56.100 -0.106 0.000 1.111 229 R CB -1.062 29.101 30.300 -0.228 0.000 1.049 229 R HN -0.197 7.993 8.270 -0.119 0.009 0.490 230 R N 0.064 120.536 120.500 -0.047 0.000 2.062 230 R HA -0.001 4.316 4.340 -0.038 0.000 0.218 230 R C 0.078 176.363 176.300 -0.025 0.000 1.161 230 R CA -0.432 55.648 56.100 -0.034 0.000 0.994 230 R CB -1.021 29.262 30.300 -0.028 0.000 0.888 230 R HN -0.164 7.891 8.270 -0.041 0.191 0.442 231 S N -0.651 115.037 115.700 -0.019 0.000 3.066 231 S HA -0.246 4.219 4.470 -0.009 0.000 0.845 231 S C -0.808 173.786 174.600 -0.011 0.000 0.957 231 S CA 0.471 58.663 58.200 -0.012 0.000 1.344 231 S CB -0.014 63.180 63.200 -0.010 0.000 0.987 231 S HN -0.300 7.999 8.310 -0.019 0.000 0.359 232 S N 0.000 115.695 115.700 -0.009 0.000 2.498 232 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 232 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 232 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 232 S HN 0.000 8.306 8.310 -0.007 0.000 0.517