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 1y93_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.890 3.960 -0.116 0.000 0.244 106 G C 0.000 174.816 174.900 -0.140 0.000 0.946 106 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 107 P HA 0.252 4.565 4.420 -0.180 0.000 0.275 107 P C -1.439 175.712 177.300 -0.249 0.000 1.228 107 P CA -0.660 62.318 63.100 -0.202 0.000 0.786 107 P CB 1.241 32.804 31.700 -0.229 0.000 0.927 108 V N -5.531 114.228 119.914 -0.259 0.000 3.078 108 V HA 0.326 4.311 4.120 -0.226 0.000 0.311 108 V C -1.327 174.668 176.094 -0.165 0.000 1.138 108 V CA -2.498 59.662 62.300 -0.234 0.000 1.007 108 V CB 3.153 34.776 31.823 -0.335 0.000 1.045 108 V HN -0.186 7.868 8.190 -0.228 0.000 0.432 109 W N 2.991 124.427 121.300 0.227 0.000 2.190 109 W HA -0.010 4.716 4.660 0.110 0.000 0.330 109 W C -0.052 176.551 176.519 0.140 0.000 1.299 109 W CA 0.465 57.918 57.345 0.180 0.000 1.215 109 W CB 0.562 30.140 29.460 0.197 0.000 1.147 109 W HN -0.438 7.963 8.180 0.369 0.000 0.563 110 R N 1.002 121.675 120.500 0.288 0.000 2.694 110 R HA 0.076 4.465 4.340 0.082 0.000 0.334 110 R C -1.005 175.312 176.300 0.029 0.000 1.143 110 R CA -0.260 55.907 56.100 0.111 0.000 1.073 110 R CB -0.489 29.847 30.300 0.060 0.000 1.366 110 R HN 0.123 8.591 8.270 0.330 0.000 0.577 111 K N -3.609 116.806 120.400 0.025 0.000 2.556 111 K HA 0.252 4.426 4.320 -0.244 0.000 0.274 111 K C -1.408 175.080 176.600 -0.187 0.000 0.966 111 K CA -1.061 55.155 56.287 -0.118 0.000 0.865 111 K CB 2.785 35.297 32.500 0.019 0.000 1.444 111 K HN -0.288 7.975 8.250 0.138 0.070 0.433 112 H N -1.616 117.428 119.070 -0.044 0.000 2.520 112 H HA 0.042 4.475 4.556 -0.206 0.000 0.279 112 H C -0.941 174.153 175.328 -0.389 0.000 0.990 112 H CA 0.103 56.008 56.048 -0.237 0.000 1.288 112 H CB 0.663 30.224 29.762 -0.335 0.000 1.446 112 H HN 0.306 8.479 8.280 -0.179 0.000 0.538 113 Y N -0.459 119.803 120.300 -0.065 0.000 2.425 113 Y HA 0.163 4.751 4.550 -0.188 -0.151 0.347 113 Y C -0.041 175.730 175.900 -0.216 0.000 0.976 113 Y CA 0.018 58.031 58.100 -0.146 0.000 1.190 113 Y CB 0.160 38.566 38.460 -0.089 0.000 1.136 113 Y HN -0.527 7.829 8.280 0.127 0.000 0.517 114 I N 5.944 126.403 120.570 -0.186 0.000 2.474 114 I HA 0.446 4.612 4.170 -0.299 -0.175 0.294 114 I C -0.574 175.485 176.117 -0.096 0.000 1.005 114 I CA -2.835 58.313 61.300 -0.252 0.000 1.113 114 I CB 2.048 39.832 38.000 -0.360 0.000 1.289 114 I HN 0.790 8.839 8.210 -0.267 0.000 0.436 115 T N 4.083 118.566 114.554 -0.118 0.000 2.925 115 T HA 0.864 5.356 4.350 -0.092 -0.198 0.285 115 T C -0.658 174.029 174.700 -0.022 0.000 1.021 115 T CA -2.813 59.234 62.100 -0.087 0.000 1.042 115 T CB 2.662 71.468 68.868 -0.104 0.000 1.037 115 T HN 0.373 8.815 8.240 -0.175 -0.306 0.481 116 Y N -2.825 117.369 120.300 -0.177 0.000 2.576 116 Y HA 0.931 5.643 4.550 -0.047 -0.190 0.346 116 Y C -2.882 172.993 175.900 -0.041 0.000 1.018 116 Y CA -2.704 55.327 58.100 -0.114 0.000 1.050 116 Y CB 3.655 41.985 38.460 -0.217 0.000 1.280 116 Y HN 0.476 8.565 8.280 -0.319 0.000 0.474 117 R N 0.105 120.697 120.500 0.154 0.000 2.621 117 R HA 0.517 4.966 4.340 -0.032 -0.128 0.284 117 R C -2.123 174.269 176.300 0.153 0.000 0.998 117 R CA -1.744 54.395 56.100 0.067 0.000 0.895 117 R CB 4.909 35.232 30.300 0.038 0.000 1.195 117 R HN 0.106 8.526 8.270 0.250 0.000 0.450 118 I N 5.666 126.296 120.570 0.098 0.000 2.291 118 I HA 0.006 4.306 4.170 0.022 -0.116 0.292 118 I C -0.932 175.174 176.117 -0.020 0.000 1.064 118 I CA 0.165 61.459 61.300 -0.009 0.000 1.269 118 I CB -0.787 37.093 38.000 -0.200 0.000 1.418 118 I HN 0.577 8.834 8.210 0.078 0.000 0.485 119 N N 7.461 126.175 118.700 0.024 0.000 2.120 119 N HA -0.242 4.541 4.740 0.073 0.000 0.188 119 N C -0.542 175.012 175.510 0.074 0.000 1.024 119 N CA 2.558 55.645 53.050 0.062 0.000 0.852 119 N CB 1.275 39.809 38.487 0.079 0.000 1.003 119 N HN 0.696 9.099 8.380 0.038 0.000 0.424 120 N N -4.485 114.243 118.700 0.047 0.000 2.961 120 N HA -0.012 4.846 4.740 0.197 0.000 0.245 120 N C -2.761 172.774 175.510 0.041 0.000 1.404 120 N CA -0.342 52.782 53.050 0.123 0.000 0.880 120 N CB 0.751 39.332 38.487 0.157 0.000 1.461 120 N HN -0.749 7.637 8.380 0.011 0.000 0.510 121 Y N -2.140 118.197 120.300 0.062 0.000 2.393 121 Y HA 0.063 4.528 4.550 -0.142 0.000 0.341 121 Y C 0.171 175.858 175.900 -0.355 0.000 0.988 121 Y CA -0.708 57.314 58.100 -0.129 0.000 1.078 121 Y CB 1.782 40.189 38.460 -0.090 0.000 1.203 121 Y HN 0.040 8.510 8.280 0.317 0.000 0.453 122 T N 3.727 117.779 114.554 -0.836 0.000 2.928 122 T HA 0.113 4.372 4.350 -0.429 -0.167 0.305 122 T C 0.139 174.701 174.700 -0.229 0.000 1.035 122 T CA -2.637 59.072 62.100 -0.653 0.000 1.145 122 T CB 1.102 69.368 68.868 -1.004 0.000 0.963 122 T HN 0.185 7.525 8.240 -1.501 0.000 0.545 123 P HA 0.199 4.612 4.420 -0.012 0.000 0.242 123 P C -0.778 176.538 177.300 0.027 0.000 1.197 123 P CA 0.661 63.756 63.100 -0.007 0.000 0.765 123 P CB 0.086 31.806 31.700 0.033 0.000 0.936 124 D N -0.609 119.791 120.400 0.000 0.000 2.312 124 D HA -0.063 4.722 4.640 0.241 0.000 0.211 124 D C -0.450 175.800 176.300 -0.084 0.000 0.964 124 D CA 1.973 55.979 54.000 0.010 0.000 0.877 124 D CB 0.416 41.079 40.800 -0.229 0.000 0.924 124 D HN -0.109 8.162 8.370 -0.053 0.068 0.515 125 M N -2.956 116.594 119.600 -0.082 0.000 2.619 125 M HA 0.098 4.551 4.480 -0.045 0.000 0.297 125 M C -1.557 174.728 176.300 -0.024 0.000 1.229 125 M CA -0.591 54.672 55.300 -0.061 0.000 0.860 125 M CB 4.390 36.941 32.600 -0.083 0.000 1.741 125 M HN -0.976 7.215 8.290 -0.089 0.046 0.462 126 N N 1.062 119.760 118.700 -0.004 0.000 2.492 126 N HA -0.003 4.723 4.740 -0.023 0.000 0.260 126 N C 1.089 176.590 175.510 -0.015 0.000 1.215 126 N CA 0.193 53.236 53.050 -0.012 0.000 0.923 126 N CB 0.625 39.111 38.487 -0.002 0.000 1.092 126 N HN 0.432 8.816 8.380 0.007 0.000 0.448 127 R N 3.258 123.712 120.500 -0.076 0.000 2.096 127 R HA -0.439 3.821 4.340 -0.134 0.000 0.240 127 R C 1.704 177.998 176.300 -0.009 0.000 1.139 127 R CA 4.542 60.549 56.100 -0.156 0.000 0.952 127 R CB -0.214 29.865 30.300 -0.369 0.000 0.854 127 R HN 0.603 8.816 8.270 -0.096 0.000 0.436 128 E N -3.485 116.710 120.200 -0.007 0.000 2.204 128 E HA -0.235 4.158 4.350 0.071 0.000 0.194 128 E C 1.660 178.325 176.600 0.109 0.000 0.989 128 E CA 2.708 59.138 56.400 0.049 0.000 0.824 128 E CB -0.904 28.800 29.700 0.007 0.000 0.756 128 E HN 0.547 8.888 8.360 -0.033 0.000 0.477 129 D N 0.665 121.117 120.400 0.088 0.000 2.183 129 D HA -0.125 4.606 4.640 0.151 0.000 0.203 129 D C 2.344 178.736 176.300 0.152 0.000 0.969 129 D CA 2.649 56.722 54.000 0.121 0.000 0.842 129 D CB -0.423 40.422 40.800 0.074 0.000 0.957 129 D HN -0.572 7.719 8.370 0.055 0.112 0.484 130 V N 0.805 120.806 119.914 0.145 0.000 2.295 130 V HA -0.465 3.700 4.120 0.074 0.000 0.246 130 V C 1.692 177.904 176.094 0.197 0.000 1.049 130 V CA 4.290 66.680 62.300 0.149 0.000 1.024 130 V CB -0.558 31.396 31.823 0.218 0.000 0.648 130 V HN -0.498 7.775 8.190 0.138 0.000 0.447 131 D N -0.497 120.078 120.400 0.292 0.000 2.104 131 D HA -0.319 4.504 4.640 0.305 0.000 0.194 131 D C 2.307 178.766 176.300 0.265 0.000 0.994 131 D CA 3.747 57.925 54.000 0.296 0.000 0.830 131 D CB -0.367 40.605 40.800 0.287 0.000 0.959 131 D HN -0.383 8.177 8.370 0.317 0.000 0.452 132 Y N 0.535 120.903 120.300 0.114 0.000 2.200 132 Y HA -0.518 4.092 4.550 0.101 0.000 0.290 132 Y C 1.351 177.297 175.900 0.077 0.000 1.137 132 Y CA 3.402 61.554 58.100 0.085 0.000 1.163 132 Y CB 0.133 38.621 38.460 0.046 0.000 0.988 132 Y HN -0.392 8.097 8.280 0.350 0.000 0.518 133 A N -0.025 122.858 122.820 0.105 0.000 1.908 133 A HA -0.377 3.959 4.320 0.027 0.000 0.218 133 A C 2.166 179.763 177.584 0.022 0.000 1.181 133 A CA 3.256 55.328 52.037 0.058 0.000 0.627 133 A CB -0.846 18.211 19.000 0.095 0.000 0.818 133 A HN -0.032 8.229 8.150 0.185 0.000 0.445 134 I N -1.681 118.878 120.570 -0.018 0.000 2.252 134 I HA -0.399 3.645 4.170 -0.211 0.000 0.245 134 I C 1.621 177.721 176.117 -0.028 0.000 1.102 134 I CA 2.194 63.435 61.300 -0.098 0.000 1.385 134 I CB -1.484 36.481 38.000 -0.057 0.000 1.064 134 I HN -0.328 7.895 8.210 0.022 0.000 0.414 135 R N 0.696 121.242 120.500 0.076 0.000 2.083 135 R HA -0.398 4.097 4.340 0.259 0.000 0.237 135 R C 2.426 178.744 176.300 0.030 0.000 1.137 135 R CA 3.654 59.836 56.100 0.136 0.000 0.951 135 R CB -0.143 30.240 30.300 0.138 0.000 0.851 135 R HN -0.125 8.204 8.270 0.098 0.000 0.434 136 K N -2.449 117.868 120.400 -0.137 0.000 2.148 136 K HA -0.177 4.074 4.320 -0.115 0.000 0.204 136 K C 2.261 178.944 176.600 0.138 0.000 1.050 136 K CA 2.133 58.352 56.287 -0.113 0.000 0.942 136 K CB -0.522 31.726 32.500 -0.420 0.000 0.724 136 K HN -0.167 7.940 8.250 -0.238 0.000 0.446 137 A N -0.345 122.527 122.820 0.086 0.000 1.930 137 A HA -0.214 3.953 4.320 -0.255 0.000 0.217 137 A C 2.087 179.507 177.584 -0.272 0.000 1.175 137 A CA 2.941 54.853 52.037 -0.209 0.000 0.627 137 A CB -0.699 18.049 19.000 -0.421 0.000 0.815 137 A HN -0.399 7.700 8.150 0.055 0.083 0.443 138 F N -1.874 117.939 119.950 -0.229 0.000 2.134 138 F HA -0.482 3.767 4.527 -0.463 0.000 0.299 138 F C 2.240 178.019 175.800 -0.035 0.000 1.097 138 F CA 4.371 62.151 58.000 -0.367 0.000 1.264 138 F CB 0.004 38.630 39.000 -0.624 0.000 1.001 138 F HN -0.449 7.746 8.300 -0.175 0.000 0.479 139 Q N -0.415 119.510 119.800 0.208 0.000 2.135 139 Q HA -0.322 4.187 4.340 0.282 0.000 0.204 139 Q C 2.736 178.812 176.000 0.127 0.000 0.981 139 Q CA 2.854 58.777 55.803 0.201 0.000 0.856 139 Q CB -0.103 28.709 28.738 0.123 0.000 0.902 139 Q HN -0.380 7.917 8.270 0.168 0.074 0.425 140 V N -1.997 117.919 119.914 0.002 0.000 2.324 140 V HA -0.400 3.683 4.120 -0.061 0.000 0.250 140 V C 0.938 176.906 176.094 -0.211 0.000 1.060 140 V CA 4.121 66.319 62.300 -0.170 0.000 1.042 140 V CB -0.613 30.962 31.823 -0.414 0.000 0.650 140 V HN -0.538 7.638 8.190 -0.011 0.008 0.450 141 W N -4.058 117.315 121.300 0.120 0.000 2.576 141 W HA -0.018 4.717 4.660 0.124 0.000 0.275 141 W C 2.656 179.316 176.519 0.235 0.000 1.241 141 W CA 1.232 58.675 57.345 0.162 0.000 1.328 141 W CB 0.797 30.342 29.460 0.141 0.000 1.092 141 W HN -0.794 7.450 8.180 0.120 0.008 0.586 142 S N 0.705 116.738 115.700 0.555 0.000 2.474 142 S HA -0.186 4.433 4.470 0.248 0.000 0.235 142 S C 2.315 177.019 174.600 0.174 0.000 0.997 142 S CA 2.274 60.671 58.200 0.328 0.000 0.949 142 S CB -0.247 63.142 63.200 0.315 0.000 0.766 142 S HN -0.114 8.566 8.310 0.618 0.000 0.517 143 N N 2.301 121.096 118.700 0.160 0.000 2.364 143 N HA -0.150 4.635 4.740 0.076 0.000 0.183 143 N C 0.691 176.250 175.510 0.082 0.000 1.022 143 N CA 2.633 55.737 53.050 0.090 0.000 0.883 143 N CB 0.199 38.719 38.487 0.055 0.000 0.965 143 N HN -0.089 8.370 8.380 0.176 0.026 0.438 144 V N -9.373 110.617 119.914 0.125 0.000 3.252 144 V HA 0.432 4.606 4.120 0.090 0.000 0.320 144 V C -1.211 174.977 176.094 0.156 0.000 1.459 144 V CA -1.465 60.911 62.300 0.127 0.000 1.095 144 V CB 0.734 32.639 31.823 0.136 0.000 0.997 144 V HN -0.649 7.604 8.190 0.173 0.041 0.469 145 T N -1.003 113.634 114.554 0.137 0.000 2.812 145 T HA 0.532 4.962 4.350 0.133 0.000 0.294 145 T C -2.029 172.679 174.700 0.012 0.000 1.159 145 T CA -2.437 59.729 62.100 0.110 0.000 1.008 145 T CB 1.546 70.477 68.868 0.104 0.000 1.289 145 T HN -0.805 7.512 8.240 0.127 0.000 0.514 146 P HA 0.243 4.551 4.420 -0.188 0.000 0.245 146 P C -1.189 175.956 177.300 -0.258 0.000 1.212 146 P CA -0.014 62.975 63.100 -0.185 0.000 0.774 146 P CB 0.057 31.576 31.700 -0.302 0.000 0.999 147 L N -0.916 120.170 121.223 -0.228 0.000 2.439 147 L HA -0.086 4.180 4.340 -0.371 -0.149 0.269 147 L C -0.402 176.138 176.870 -0.550 0.000 1.179 147 L CA 0.001 54.576 54.840 -0.441 0.000 0.828 147 L CB 1.031 42.708 42.059 -0.638 0.000 1.106 147 L HN -0.797 7.265 8.230 -0.169 0.067 0.467 148 K N 1.768 121.757 120.400 -0.685 0.000 2.426 148 K HA 0.275 4.381 4.320 -0.355 0.000 0.254 148 K C -1.966 174.281 176.600 -0.587 0.000 0.936 148 K CA -1.623 54.366 56.287 -0.497 0.000 0.801 148 K CB 3.106 35.388 32.500 -0.363 0.000 1.139 148 K HN 0.232 8.071 8.250 -0.685 0.000 0.424 149 F N 4.575 124.513 119.950 -0.019 0.000 2.469 149 F HA 1.020 5.710 4.527 -0.126 -0.239 0.332 149 F C 0.526 176.312 175.800 -0.022 0.000 1.103 149 F CA -1.294 56.659 58.000 -0.079 0.000 0.979 149 F CB 3.087 41.968 39.000 -0.198 0.000 1.137 149 F HN 0.106 8.413 8.300 0.011 0.000 0.463 150 S N 2.422 118.174 115.700 0.086 0.000 2.571 150 S HA 0.299 4.754 4.470 -0.024 0.000 0.284 150 S C -1.722 172.607 174.600 -0.451 0.000 1.128 150 S CA -0.812 57.340 58.200 -0.079 0.000 0.970 150 S CB 2.956 66.122 63.200 -0.057 0.000 1.039 150 S HN 0.370 8.715 8.310 0.059 0.000 0.485 151 K N 7.103 127.101 120.400 -0.670 0.000 2.322 151 K HA 0.331 3.854 4.320 -1.651 -0.194 0.283 151 K C -0.364 175.976 176.600 -0.434 0.000 1.042 151 K CA 0.146 55.835 56.287 -0.995 0.000 0.958 151 K CB 0.843 32.928 32.500 -0.692 0.000 0.984 151 K HN 0.342 8.344 8.250 -0.414 0.000 0.473 152 I N 2.027 122.386 120.570 -0.353 0.000 2.693 152 I HA 0.422 4.505 4.170 -0.144 0.000 0.303 152 I C -1.392 174.660 176.117 -0.107 0.000 1.025 152 I CA -2.213 58.984 61.300 -0.172 0.000 1.086 152 I CB 3.336 41.260 38.000 -0.127 0.000 1.268 152 I HN 0.425 8.388 8.210 -0.412 0.000 0.440 153 N N -0.019 118.649 118.700 -0.053 0.000 2.184 153 N HA 0.164 4.908 4.740 0.006 0.000 0.206 153 N C -0.445 175.070 175.510 0.008 0.000 1.151 153 N CA -0.010 53.036 53.050 -0.007 0.000 0.878 153 N CB 1.038 39.528 38.487 0.006 0.000 1.014 153 N HN 0.280 8.630 8.380 -0.051 0.000 0.512 154 T N -0.726 113.824 114.554 -0.005 0.000 2.821 154 T HA 0.131 4.490 4.350 0.016 0.000 0.306 154 T C -1.249 173.450 174.700 -0.002 0.000 1.313 154 T CA -0.604 61.499 62.100 0.005 0.000 1.012 154 T CB 2.055 70.925 68.868 0.004 0.000 1.298 154 T HN -0.629 7.599 8.240 -0.020 0.000 0.502 155 G N 0.121 108.925 108.800 0.007 0.000 2.681 155 G HA2 -0.206 3.759 3.960 0.009 0.000 0.220 155 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.220 155 G C -1.603 173.304 174.900 0.012 0.000 1.353 155 G CA -0.554 44.549 45.100 0.005 0.000 0.872 155 G HN -0.030 8.267 8.290 0.013 0.000 0.557 156 M N 1.836 121.444 119.600 0.012 0.000 2.077 156 M HA 0.138 4.638 4.480 0.033 0.000 0.348 156 M C -1.138 175.172 176.300 0.017 0.000 1.252 156 M CA -0.447 54.867 55.300 0.024 0.000 1.096 156 M CB 0.471 33.088 32.600 0.028 0.000 1.568 156 M HN 0.016 8.310 8.290 0.007 0.000 0.456 157 A N 7.549 130.385 122.820 0.027 0.000 2.271 157 A HA 0.169 4.480 4.320 -0.015 0.000 0.288 157 A C -0.573 177.033 177.584 0.036 0.000 1.094 157 A CA -1.120 50.926 52.037 0.015 0.000 0.828 157 A CB 1.423 20.442 19.000 0.031 0.000 1.091 157 A HN 0.340 8.514 8.150 0.040 0.000 0.493 158 D N -0.353 120.035 120.400 -0.020 0.000 2.097 158 D HA -0.154 4.518 4.640 0.053 0.000 0.197 158 D C 0.357 176.728 176.300 0.117 0.000 0.984 158 D CA 3.395 57.369 54.000 -0.043 0.000 0.826 158 D CB 0.927 41.443 40.800 -0.474 0.000 0.973 158 D HN -0.140 8.192 8.370 -0.064 0.000 0.460 159 I N -1.031 119.616 120.570 0.127 0.000 2.390 159 I HA 0.101 4.440 4.170 0.282 0.000 0.283 159 I C -2.048 174.220 176.117 0.252 0.000 1.016 159 I CA -0.978 60.472 61.300 0.250 0.000 1.151 159 I CB 1.210 39.406 38.000 0.326 0.000 1.293 159 I HN -0.259 8.004 8.210 0.089 0.000 0.458 160 L N 8.893 130.255 121.223 0.232 0.000 2.276 160 L HA 0.433 5.040 4.340 0.199 -0.148 0.286 160 L C -1.726 175.293 176.870 0.248 0.000 1.061 160 L CA -1.050 53.919 54.840 0.216 0.000 0.807 160 L CB 2.021 44.194 42.059 0.191 0.000 1.177 160 L HN -0.101 8.553 8.230 0.230 -0.286 0.429 161 V N 7.963 128.003 119.914 0.210 0.000 2.383 161 V HA 0.547 5.003 4.120 0.224 -0.201 0.275 161 V C -1.393 174.742 176.094 0.068 0.000 1.036 161 V CA -0.758 61.637 62.300 0.159 0.000 0.889 161 V CB 0.634 32.510 31.823 0.088 0.000 0.985 161 V HN 0.765 9.072 8.190 0.196 0.000 0.459 162 V N 7.317 127.269 119.914 0.064 0.000 2.656 162 V HA 0.477 4.758 4.120 0.021 -0.148 0.307 162 V C -1.416 174.562 176.094 -0.194 0.000 1.051 162 V CA -1.893 60.397 62.300 -0.016 0.000 0.893 162 V CB 3.887 35.672 31.823 -0.064 0.000 0.999 162 V HN 0.525 8.808 8.190 0.156 0.000 0.426 163 F N 5.686 125.644 119.950 0.012 0.000 2.427 163 F HA 0.683 5.442 4.527 0.050 -0.202 0.346 163 F C -0.261 175.546 175.800 0.012 0.000 1.120 163 F CA -1.320 56.686 58.000 0.011 0.000 1.033 163 F CB 2.012 40.988 39.000 -0.040 0.000 1.126 163 F HN -0.316 8.380 8.300 0.246 -0.249 0.462 164 A N 3.862 126.774 122.820 0.154 0.000 2.609 164 A HA 0.501 4.904 4.320 0.138 0.000 0.291 164 A C -2.615 175.077 177.584 0.179 0.000 1.096 164 A CA -0.762 51.332 52.037 0.095 0.000 0.684 164 A CB 3.708 22.649 19.000 -0.099 0.000 1.282 164 A HN 0.589 8.831 8.150 0.152 0.000 0.412 165 R N -0.294 120.337 120.500 0.218 0.000 2.854 165 R HA 0.544 5.084 4.340 0.335 0.000 0.271 165 R C 0.600 177.106 176.300 0.344 0.000 0.994 165 R CA -1.786 54.483 56.100 0.282 0.000 0.945 165 R CB 2.573 32.983 30.300 0.182 0.000 1.194 165 R HN 0.099 8.486 8.270 0.195 0.000 0.476 166 G N -0.254 108.767 108.800 0.368 0.000 2.614 166 G HA2 -0.392 3.914 3.960 0.285 0.000 0.303 166 G HA3 -0.392 3.702 3.960 0.223 0.000 0.303 166 G C -0.813 174.292 174.900 0.341 0.000 1.270 166 G CA 0.407 45.686 45.100 0.299 0.000 0.988 166 G HN 0.385 8.899 8.290 0.374 0.000 0.551 167 A N 4.459 127.400 122.820 0.201 0.000 2.409 167 A HA -0.016 4.328 4.320 0.039 0.000 0.267 167 A C -0.448 177.226 177.584 0.149 0.000 1.127 167 A CA 0.979 53.079 52.037 0.104 0.000 0.795 167 A CB 0.186 19.212 19.000 0.043 0.000 1.061 167 A HN 0.098 8.344 8.150 0.160 0.000 0.502 168 H N 1.254 120.348 119.070 0.040 0.000 2.885 168 H HA 0.101 4.684 4.556 0.045 0.000 0.237 168 H C -0.121 175.228 175.328 0.034 0.000 1.229 168 H CA -0.679 55.392 56.048 0.038 0.000 0.947 168 H CB -0.198 29.586 29.762 0.037 0.000 2.223 168 H HN 0.283 8.326 8.280 -0.395 0.000 0.628 169 G N 1.304 110.032 108.800 -0.121 0.000 2.175 169 G HA2 -0.294 3.639 3.960 -0.045 0.000 0.244 169 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.244 169 G C -1.513 173.348 174.900 -0.065 0.000 0.982 169 G CA 0.501 45.568 45.100 -0.054 0.000 0.641 169 G HN 0.138 8.338 8.290 -0.150 0.000 0.527 170 D N -0.621 119.698 120.400 -0.135 0.000 2.616 170 D HA 0.120 4.747 4.640 -0.022 0.000 0.260 170 D C -1.148 175.067 176.300 -0.142 0.000 1.158 170 D CA -2.279 51.703 54.000 -0.029 0.000 1.085 170 D CB 1.403 42.349 40.800 0.245 0.000 1.222 170 D HN -0.485 7.649 8.370 -0.302 0.055 0.626 171 D N -4.604 115.675 120.400 -0.202 0.000 2.328 171 D HA -0.021 4.456 4.640 -0.271 0.000 0.221 171 D C -0.155 175.823 176.300 -0.537 0.000 1.072 171 D CA 0.786 54.542 54.000 -0.407 0.000 0.850 171 D CB 0.206 40.729 40.800 -0.461 0.000 0.922 171 D HN 0.240 8.541 8.370 -0.115 0.000 0.516 172 H N 1.287 120.262 119.070 -0.159 0.000 2.418 172 H HA 0.139 4.629 4.556 -0.110 0.000 0.238 172 H C -1.784 173.483 175.328 -0.102 0.000 1.403 172 H CA -1.504 54.456 56.048 -0.146 0.000 1.419 172 H CB -0.605 28.955 29.762 -0.336 0.000 1.463 172 H HN -0.579 7.835 8.280 -0.158 -0.229 0.515 173 A N 1.886 124.696 122.820 -0.017 0.000 2.445 173 A HA -0.115 4.315 4.320 -0.015 -0.120 0.242 173 A C -0.863 176.800 177.584 0.131 0.000 1.075 173 A CA -0.000 52.055 52.037 0.030 0.000 0.777 173 A CB 1.039 20.072 19.000 0.055 0.000 1.013 173 A HN -0.101 8.027 8.150 -0.035 0.000 0.493 174 F N -0.238 119.899 119.950 0.311 0.000 2.375 174 F HA -0.133 4.495 4.527 0.168 0.000 0.313 174 F C 0.729 176.603 175.800 0.124 0.000 1.176 174 F CA 0.337 58.447 58.000 0.183 0.000 1.142 174 F CB 1.410 40.482 39.000 0.121 0.000 1.275 174 F HN -0.331 8.085 8.300 0.337 0.087 0.544 175 D N -1.736 118.855 120.400 0.319 0.000 2.571 175 D HA 0.052 4.788 4.640 0.160 0.000 0.239 175 D C 0.225 176.590 176.300 0.109 0.000 1.267 175 D CA -1.331 52.774 54.000 0.174 0.000 0.823 175 D CB -0.011 40.876 40.800 0.144 0.000 1.056 175 D HN 0.225 8.790 8.370 0.326 0.000 0.494 176 G N 1.370 110.234 108.800 0.107 0.000 2.750 176 G HA2 -0.406 3.830 3.960 0.055 0.000 0.228 176 G HA3 -0.406 3.582 3.960 0.047 0.000 0.228 176 G C -1.455 173.445 174.900 -0.001 0.000 1.367 176 G CA -0.340 44.791 45.100 0.051 0.000 0.871 176 G HN -0.402 7.977 8.290 0.148 0.000 0.560 177 K N 2.853 123.240 120.400 -0.023 0.000 2.448 177 K HA -0.385 4.084 4.320 -0.100 -0.210 0.278 177 K C 0.634 177.198 176.600 -0.060 0.000 1.009 177 K CA 0.887 57.136 56.287 -0.065 0.000 0.995 177 K CB 0.172 32.636 32.500 -0.061 0.000 0.917 177 K HN 0.048 8.290 8.250 -0.012 0.000 0.481 178 G N 6.179 114.921 108.800 -0.098 0.000 2.728 178 G HA2 -0.301 3.600 3.960 -0.100 0.000 0.294 178 G HA3 -0.301 3.629 3.960 -0.051 0.000 0.294 178 G C -1.000 173.871 174.900 -0.048 0.000 1.342 178 G CA -0.921 44.134 45.100 -0.076 0.000 0.866 178 G HN 0.098 8.729 8.290 -0.142 -0.426 0.534 179 G N 0.158 108.943 108.800 -0.024 0.000 2.596 179 G HA2 -0.407 3.558 3.960 0.009 0.000 0.304 179 G HA3 -0.407 3.710 3.960 0.021 -0.144 0.304 179 G C -0.577 174.325 174.900 0.003 0.000 1.189 179 G CA -0.175 44.927 45.100 0.004 0.000 0.986 179 G HN -0.125 8.152 8.290 -0.022 0.000 0.548 180 I N 5.064 125.664 120.570 0.049 0.000 2.598 180 I HA -0.147 4.064 4.170 0.068 0.000 0.284 180 I C 0.624 176.732 176.117 -0.015 0.000 1.140 180 I CA -0.073 61.276 61.300 0.081 0.000 1.420 180 I CB -0.944 37.196 38.000 0.234 0.000 1.387 180 I HN 0.105 8.728 8.210 0.075 -0.367 0.553 181 L N 4.835 126.033 121.223 -0.042 0.000 2.357 181 L HA 0.082 4.322 4.340 -0.167 0.000 0.211 181 L C -0.595 176.229 176.870 -0.078 0.000 1.075 181 L CA 0.926 55.716 54.840 -0.083 0.000 0.830 181 L CB 0.917 42.941 42.059 -0.058 0.000 0.996 181 L HN 0.236 8.461 8.230 -0.008 0.000 0.467 182 A N -6.919 115.857 122.820 -0.073 0.000 2.567 182 A HA 0.427 4.667 4.320 -0.302 -0.101 0.291 182 A C -2.448 175.136 177.584 -0.000 0.000 1.048 182 A CA -0.534 51.387 52.037 -0.194 0.000 0.661 182 A CB 2.304 21.035 19.000 -0.448 0.000 1.288 182 A HN -0.738 7.420 8.150 0.014 0.000 0.424 183 H N -4.512 114.555 119.070 -0.006 0.000 3.017 183 H HA 0.476 5.072 4.556 -0.114 -0.108 0.346 183 H C -2.586 172.527 175.328 -0.359 0.000 1.286 183 H CA -1.504 54.444 56.048 -0.166 0.000 1.120 183 H CB 2.388 32.008 29.762 -0.237 0.000 1.860 183 H HN 0.534 8.659 8.280 -0.258 0.000 0.542 184 A N -0.996 121.673 122.820 -0.253 0.000 2.572 184 A HA 0.730 5.038 4.320 -0.278 -0.155 0.295 184 A C -2.146 175.112 177.584 -0.544 0.000 1.072 184 A CA -1.035 50.819 52.037 -0.304 0.000 0.691 184 A CB 3.566 22.515 19.000 -0.084 0.000 1.291 184 A HN 0.141 8.088 8.150 -0.339 0.000 0.404 185 F N 0.154 119.975 119.950 -0.214 0.000 2.399 185 F HA 0.137 4.497 4.527 -0.279 0.000 0.334 185 F C 0.400 176.117 175.800 -0.138 0.000 1.097 185 F CA -0.937 56.934 58.000 -0.215 0.000 1.076 185 F CB 2.359 41.246 39.000 -0.188 0.000 1.162 185 F HN 0.333 8.705 8.300 0.120 0.000 0.495 186 G N 0.645 109.438 108.800 -0.013 0.000 2.667 186 G HA2 0.018 4.144 3.960 -0.073 0.000 0.250 186 G HA3 0.018 3.900 3.960 -0.130 0.000 0.250 186 G C -2.269 172.533 174.900 -0.164 0.000 1.212 186 G CA -1.632 43.415 45.100 -0.089 0.000 0.874 186 G HN 0.215 8.478 8.290 -0.046 0.000 0.561 187 P HA -0.127 3.538 4.420 -1.258 0.000 0.264 187 P C -0.772 176.135 177.300 -0.655 0.000 1.183 187 P CA 1.433 63.936 63.100 -0.995 0.000 0.763 187 P CB 0.276 31.148 31.700 -1.380 0.000 0.807 188 G N 0.138 108.565 108.800 -0.622 0.000 2.316 188 G HA2 -0.068 3.741 3.960 -0.252 0.000 0.296 188 G HA3 -0.068 3.777 3.960 -0.192 0.000 0.296 188 G C -2.554 172.315 174.900 -0.052 0.000 1.399 188 G CA -0.716 44.230 45.100 -0.256 0.000 0.833 188 G HN -0.552 7.250 8.290 -0.814 0.000 0.565 189 S N -1.152 114.544 115.700 -0.006 0.000 2.600 189 S HA -0.012 4.529 4.470 0.118 0.000 0.265 189 S C 1.386 176.000 174.600 0.023 0.000 1.325 189 S CA 0.074 58.305 58.200 0.052 0.000 1.002 189 S CB 0.888 64.103 63.200 0.026 0.000 0.921 189 S HN -0.013 8.276 8.310 -0.034 0.000 0.554 190 G N 2.721 111.544 108.800 0.039 0.000 2.596 190 G HA2 -0.411 3.559 3.960 0.016 0.000 0.304 190 G HA3 -0.411 3.531 3.960 -0.030 0.000 0.304 190 G C 0.054 174.941 174.900 -0.022 0.000 1.189 190 G CA 1.042 46.142 45.100 0.000 0.000 0.986 190 G HN 0.567 8.895 8.290 0.063 0.000 0.548 191 I N 6.126 126.613 120.570 -0.138 0.000 2.756 191 I HA -0.115 4.169 4.170 -0.158 -0.210 0.262 191 I C 0.699 176.662 176.117 -0.257 0.000 1.225 191 I CA 0.367 61.495 61.300 -0.287 0.000 1.472 191 I CB 0.425 38.051 38.000 -0.623 0.000 1.094 191 I HN -0.002 8.110 8.210 -0.164 0.000 0.454 192 G N -1.905 106.821 108.800 -0.123 0.000 2.287 192 G HA2 -0.348 3.701 3.960 0.011 0.000 0.235 192 G HA3 -0.348 3.622 3.960 -0.027 -0.026 0.235 192 G C -0.335 174.681 174.900 0.194 0.000 1.258 192 G CA 1.315 46.417 45.100 0.003 0.000 0.884 192 G HN -0.502 7.690 8.290 -0.120 0.026 0.518 193 G N 4.885 113.840 108.800 0.258 0.000 2.304 193 G HA2 -0.485 3.811 3.960 0.454 0.000 0.252 193 G HA3 -0.485 3.900 3.960 0.707 0.000 0.252 193 G C -0.670 174.430 174.900 0.335 0.000 1.014 193 G CA 0.075 45.449 45.100 0.457 0.000 0.619 193 G HN -0.158 8.049 8.290 0.190 0.197 0.525 194 D N 3.000 123.565 120.400 0.276 0.000 2.372 194 D HA -0.087 4.794 4.640 0.252 -0.089 0.243 194 D C -1.798 174.598 176.300 0.159 0.000 1.121 194 D CA 1.213 55.356 54.000 0.238 0.000 0.898 194 D CB 0.619 41.550 40.800 0.218 0.000 1.202 194 D HN -0.411 8.040 8.370 0.243 0.065 0.428 195 A N 0.137 123.045 122.820 0.147 0.000 2.319 195 A HA 0.585 4.973 4.320 -0.112 -0.136 0.310 195 A C -2.099 175.536 177.584 0.085 0.000 1.152 195 A CA -1.487 50.547 52.037 -0.006 0.000 0.783 195 A CB 2.676 21.679 19.000 0.004 0.000 1.184 195 A HN 0.298 8.586 8.150 0.229 0.000 0.474 196 H N 3.352 122.303 119.070 -0.199 0.000 2.489 196 H HA 0.844 5.550 4.556 -0.081 -0.200 0.343 196 H C -1.060 173.954 175.328 -0.522 0.000 1.086 196 H CA -3.105 52.843 56.048 -0.167 0.000 1.198 196 H CB 3.308 33.109 29.762 0.065 0.000 1.490 196 H HN 0.758 8.950 8.280 -0.146 0.000 0.504 197 F N 2.060 121.847 119.950 -0.272 0.000 2.482 197 F HA 0.204 4.515 4.527 -0.360 0.000 0.331 197 F C -1.350 174.238 175.800 -0.352 0.000 1.115 197 F CA -1.208 56.503 58.000 -0.481 0.000 0.955 197 F CB 2.815 41.106 39.000 -1.181 0.000 1.136 197 F HN 0.811 9.061 8.300 -0.084 0.000 0.452 198 D N 2.862 122.970 120.400 -0.486 0.000 2.346 198 D HA 0.121 4.304 4.640 -1.094 -0.199 0.260 198 D C 1.167 177.561 176.300 0.156 0.000 1.252 198 D CA -0.578 52.957 54.000 -0.776 0.000 0.895 198 D CB 0.804 40.914 40.800 -1.151 0.000 1.097 198 D HN 0.019 8.155 8.370 -0.391 0.000 0.489 199 E N 7.423 127.750 120.200 0.213 0.000 2.338 199 E HA -0.237 4.457 4.350 0.574 0.000 0.197 199 E C 0.786 177.490 176.600 0.172 0.000 1.007 199 E CA 1.368 57.971 56.400 0.339 0.000 0.849 199 E CB 0.050 29.904 29.700 0.258 0.000 0.774 199 E HN 0.351 8.665 8.360 0.134 0.126 0.506 200 D N -1.588 118.848 120.400 0.060 0.000 2.363 200 D HA -0.082 4.576 4.640 0.030 0.000 0.220 200 D C 0.371 176.616 176.300 -0.092 0.000 0.994 200 D CA 1.153 55.155 54.000 0.003 0.000 0.890 200 D CB 0.034 40.839 40.800 0.008 0.000 0.906 200 D HN -0.340 8.328 8.370 0.031 -0.280 0.530 201 E N -1.904 118.168 120.200 -0.214 0.000 2.345 201 E HA 0.062 4.187 4.350 -0.376 0.000 0.259 201 E C -1.066 175.237 176.600 -0.495 0.000 1.117 201 E CA -1.653 54.444 56.400 -0.506 0.000 0.913 201 E CB 0.561 29.630 29.700 -1.051 0.000 1.057 201 E HN -0.572 7.558 8.360 -0.157 0.137 0.432 202 F N 3.509 123.072 119.950 -0.644 0.000 2.308 202 F HA 0.227 4.767 4.527 -0.314 -0.202 0.370 202 F C -1.494 174.000 175.800 -0.510 0.000 1.100 202 F CA -2.280 55.461 58.000 -0.431 0.000 1.108 202 F CB 0.997 39.854 39.000 -0.238 0.000 1.293 202 F HN 0.203 8.266 8.300 -0.395 0.000 0.478 203 W N 9.825 130.787 121.300 -0.564 0.000 2.238 203 W HA 0.444 5.125 4.660 -0.322 -0.214 0.321 203 W C -0.395 175.710 176.519 -0.691 0.000 1.293 203 W CA -0.259 56.809 57.345 -0.462 0.000 1.204 203 W CB 1.257 30.555 29.460 -0.270 0.000 1.167 203 W HN -0.012 8.149 8.180 -0.567 -0.321 0.553 204 T N -3.447 110.956 114.554 -0.252 0.000 2.812 204 T HA 0.425 4.561 4.350 -0.356 0.000 0.294 204 T C 0.446 175.050 174.700 -0.160 0.000 1.159 204 T CA -2.520 59.354 62.100 -0.376 0.000 1.008 204 T CB 3.612 71.997 68.868 -0.804 0.000 1.289 204 T HN 0.193 8.381 8.240 -0.088 0.000 0.514 205 T N -1.613 112.865 114.554 -0.126 0.000 3.129 205 T HA -0.026 4.381 4.350 0.096 0.000 0.251 205 T C -0.683 174.095 174.700 0.130 0.000 1.117 205 T CA 1.009 63.147 62.100 0.064 0.000 1.034 205 T CB -0.213 68.741 68.868 0.143 0.000 0.968 205 T HN 0.338 8.500 8.240 -0.130 0.000 0.526 206 H N -0.702 118.433 119.070 0.109 0.000 4.010 206 H HA 0.417 5.056 4.556 0.138 0.000 0.378 206 H C -1.305 173.988 175.328 -0.058 0.000 1.639 206 H CA -1.815 54.275 56.048 0.069 0.000 1.137 206 H CB 0.995 30.766 29.762 0.014 0.000 1.373 206 H HN -0.507 7.381 8.280 -0.555 0.059 0.737 207 S N -0.842 114.762 115.700 -0.160 0.000 2.528 207 S HA -0.023 3.735 4.470 -1.187 0.000 0.219 207 S C 1.296 175.791 174.600 -0.175 0.000 0.985 207 S CA 0.625 58.400 58.200 -0.708 0.000 0.914 207 S CB 0.928 63.530 63.200 -0.997 0.000 0.776 207 S HN -0.066 8.268 8.310 0.039 0.000 0.526 208 G N 2.254 111.132 108.800 0.131 0.000 2.569 208 G HA2 0.024 4.044 3.960 0.101 0.000 0.249 208 G HA3 0.024 4.170 3.960 0.310 0.000 0.249 208 G C -0.192 174.703 174.900 -0.008 0.000 1.216 208 G CA -0.384 44.797 45.100 0.135 0.000 0.845 208 G HN -0.755 7.836 8.290 0.552 0.030 0.568 209 G N 1.426 110.266 108.800 0.068 0.000 2.596 209 G HA2 -0.388 3.591 3.960 0.032 0.000 0.295 209 G HA3 -0.388 3.752 3.960 0.046 -0.152 0.295 209 G C -0.787 174.018 174.900 -0.158 0.000 1.240 209 G CA 0.425 45.529 45.100 0.006 0.000 0.985 209 G HN -0.011 8.339 8.290 0.099 0.000 0.555 210 T N 5.552 119.895 114.554 -0.351 0.000 2.792 210 T HA 0.083 4.148 4.350 -0.474 0.000 0.280 210 T C -1.376 173.252 174.700 -0.120 0.000 0.990 210 T CA -0.255 61.560 62.100 -0.474 0.000 0.960 210 T CB 1.513 69.821 68.868 -0.932 0.000 0.939 210 T HN 0.062 8.042 8.240 -0.433 0.000 0.439 211 N N 7.342 126.153 118.700 0.185 0.000 2.452 211 N HA -0.114 4.925 4.740 0.199 -0.179 0.266 211 N C 0.747 176.490 175.510 0.388 0.000 1.175 211 N CA 0.912 54.157 53.050 0.326 0.000 0.945 211 N CB 1.144 39.947 38.487 0.528 0.000 1.063 211 N HN 0.135 8.730 8.380 0.358 0.000 0.472 212 L N 8.240 129.669 121.223 0.343 0.000 2.017 212 L HA -0.248 4.264 4.340 0.286 0.000 0.208 212 L C 0.775 177.693 176.870 0.080 0.000 1.073 212 L CA 3.345 58.309 54.840 0.206 0.000 0.745 212 L CB -0.250 41.821 42.059 0.019 0.000 0.894 212 L HN 0.042 8.433 8.230 0.268 0.000 0.432 213 F N -1.546 118.389 119.950 -0.025 0.000 2.065 213 F HA -0.383 4.041 4.527 -0.172 0.000 0.298 213 F C 1.299 177.014 175.800 -0.141 0.000 1.112 213 F CA 3.261 61.188 58.000 -0.121 0.000 1.212 213 F CB -0.132 38.794 39.000 -0.123 0.000 0.975 213 F HN -0.759 7.766 8.300 0.301 -0.044 0.476 214 L N -2.759 118.308 121.223 -0.260 0.000 2.046 214 L HA -0.461 3.294 4.340 -0.975 0.000 0.208 214 L C 2.285 179.057 176.870 -0.163 0.000 1.077 214 L CA 3.247 57.827 54.840 -0.433 0.000 0.747 214 L CB -0.398 41.620 42.059 -0.069 0.000 0.896 214 L HN -0.062 8.550 8.230 0.112 -0.316 0.432 215 T N 0.614 115.241 114.554 0.123 0.000 2.746 215 T HA -0.398 4.086 4.350 0.223 0.000 0.267 215 T C 1.548 176.350 174.700 0.170 0.000 1.039 215 T CA 4.820 67.059 62.100 0.230 0.000 1.142 215 T CB -0.250 68.883 68.868 0.441 0.000 0.866 215 T HN -0.557 7.813 8.240 0.216 0.000 0.444 216 A N 1.414 124.275 122.820 0.069 0.000 1.930 216 A HA -0.213 4.273 4.320 0.277 0.000 0.217 216 A C 2.046 179.532 177.584 -0.162 0.000 1.175 216 A CA 3.244 55.289 52.037 0.012 0.000 0.627 216 A CB -0.996 17.875 19.000 -0.215 0.000 0.815 216 A HN 0.297 8.438 8.150 -0.015 0.000 0.443 217 V N -0.466 119.242 119.914 -0.343 0.000 2.287 217 V HA -0.560 3.455 4.120 -0.175 0.000 0.248 217 V C 1.796 177.979 176.094 0.148 0.000 1.053 217 V CA 5.176 67.328 62.300 -0.247 0.000 1.027 217 V CB -0.794 30.617 31.823 -0.687 0.000 0.646 217 V HN -0.111 7.768 8.190 -0.519 0.000 0.447 218 H N 0.766 119.819 119.070 -0.028 0.000 2.293 218 H HA -0.315 4.280 4.556 0.065 0.000 0.300 218 H C 2.466 177.714 175.328 -0.133 0.000 1.082 218 H CA 3.658 59.703 56.048 -0.005 0.000 1.308 218 H CB 0.381 30.154 29.762 0.018 0.000 1.375 218 H HN -0.681 7.663 8.280 0.107 0.000 0.495 219 E N -1.602 118.662 120.200 0.107 0.000 2.077 219 E HA -0.281 4.149 4.350 0.134 0.000 0.193 219 E C 2.612 179.148 176.600 -0.106 0.000 0.989 219 E CA 2.339 58.749 56.400 0.016 0.000 0.800 219 E CB -0.463 29.163 29.700 -0.122 0.000 0.746 219 E HN -0.266 8.185 8.360 0.152 0.000 0.452 220 I N -1.016 119.454 120.570 -0.167 0.000 2.361 220 I HA -0.410 3.618 4.170 -0.238 0.000 0.251 220 I C 2.027 177.877 176.117 -0.444 0.000 1.133 220 I CA 3.475 64.594 61.300 -0.302 0.000 1.413 220 I CB -0.449 37.234 38.000 -0.529 0.000 1.073 220 I HN 0.280 8.408 8.210 -0.136 0.000 0.424 221 G N -0.808 107.673 108.800 -0.532 0.000 2.476 221 G HA2 -0.417 2.670 3.960 -1.455 0.000 0.218 221 G HA3 -0.417 3.106 3.960 -0.728 0.000 0.218 221 G C 1.515 176.115 174.900 -0.501 0.000 1.164 221 G CA 2.492 47.074 45.100 -0.863 0.000 0.768 221 G HN -0.166 7.896 8.290 -0.250 0.078 0.560 222 H N 2.747 121.624 119.070 -0.322 0.000 2.353 222 H HA 0.051 4.667 4.556 -0.271 -0.223 0.300 222 H C 3.770 179.003 175.328 -0.158 0.000 1.090 222 H CA 1.783 57.678 56.048 -0.254 0.000 1.327 222 H CB -0.465 29.149 29.762 -0.247 0.000 1.383 222 H HN -0.520 7.400 8.280 -0.476 0.074 0.508 223 S N 1.123 116.843 115.700 0.033 0.000 2.440 223 S HA -0.244 4.564 4.470 0.171 -0.235 0.238 223 S C 1.552 176.324 174.600 0.288 0.000 1.010 223 S CA 3.171 61.467 58.200 0.160 0.000 0.972 223 S CB 0.072 63.388 63.200 0.194 0.000 0.774 223 S HN -0.066 8.165 8.310 -0.012 0.071 0.501 224 L N -5.000 116.301 121.223 0.130 0.000 2.567 224 L HA 0.020 4.697 4.340 0.562 0.000 0.225 224 L C 0.018 176.986 176.870 0.163 0.000 1.119 224 L CA 0.260 55.253 54.840 0.256 0.000 0.871 224 L CB 0.447 42.526 42.059 0.032 0.000 1.036 224 L HN -0.480 7.588 8.230 -0.051 0.132 0.459 225 G N -3.199 105.596 108.800 -0.009 0.000 2.192 225 G HA2 -0.351 3.548 3.960 -0.102 0.000 0.193 225 G HA3 -0.351 3.563 3.960 -0.076 0.000 0.193 225 G C -0.403 174.447 174.900 -0.083 0.000 0.999 225 G CA -0.549 44.508 45.100 -0.071 0.000 0.659 225 G HN -0.453 7.687 8.290 -0.032 0.131 0.503 226 L N 0.422 121.578 121.223 -0.111 0.000 2.417 226 L HA 0.121 4.407 4.340 -0.091 0.000 0.268 226 L C 0.218 177.060 176.870 -0.046 0.000 1.158 226 L CA -0.154 54.615 54.840 -0.118 0.000 0.819 226 L CB 0.414 42.337 42.059 -0.226 0.000 1.112 226 L HN -0.287 7.851 8.230 -0.154 0.000 0.458 227 G N 0.086 108.854 108.800 -0.054 0.000 2.702 227 G HA2 0.125 4.032 3.960 -0.089 0.000 0.254 227 G HA3 0.125 4.039 3.960 -0.078 0.000 0.254 227 G C -1.369 173.515 174.900 -0.027 0.000 1.380 227 G CA -1.073 43.986 45.100 -0.069 0.000 1.042 227 G HN 0.014 8.272 8.290 -0.053 0.000 0.557 228 H N -0.930 118.190 119.070 0.083 0.000 2.505 228 H HA 0.116 4.863 4.556 0.057 -0.157 0.351 228 H C -0.488 174.881 175.328 0.069 0.000 1.151 228 H CA -0.320 55.773 56.048 0.075 0.000 1.339 228 H CB 1.794 31.602 29.762 0.077 0.000 1.483 228 H HN -0.003 8.276 8.280 -0.002 0.000 0.558 229 S N 0.732 116.592 115.700 0.265 0.000 2.578 229 S HA 0.278 4.855 4.470 0.178 0.000 0.283 229 S C 0.976 175.746 174.600 0.283 0.000 1.195 229 S CA -1.453 56.883 58.200 0.227 0.000 1.050 229 S CB 1.187 64.523 63.200 0.226 0.000 1.012 229 S HN 0.018 8.380 8.310 0.293 0.125 0.511 230 S N 3.598 119.443 115.700 0.242 0.000 2.593 230 S HA 0.045 4.717 4.470 0.337 0.000 0.217 230 S C -0.075 174.730 174.600 0.342 0.000 0.966 230 S CA 0.475 58.854 58.200 0.298 0.000 0.914 230 S CB 0.184 63.488 63.200 0.172 0.000 0.776 230 S HN 0.366 8.786 8.310 0.185 0.000 0.523 231 D N 4.364 124.906 120.400 0.238 0.000 2.316 231 D HA 0.336 4.966 4.640 -0.016 0.000 0.245 231 D C -0.502 175.665 176.300 -0.222 0.000 1.171 231 D CA -3.012 51.005 54.000 0.028 0.000 0.856 231 D CB 1.240 42.057 40.800 0.028 0.000 1.090 231 D HN -0.487 7.975 8.370 0.242 0.053 0.476 232 P HA -0.124 2.759 4.420 -2.563 0.000 0.223 232 P C 0.018 177.007 177.300 -0.519 0.000 1.144 232 P CA 1.211 63.566 63.100 -1.242 0.000 0.783 232 P CB 0.202 31.375 31.700 -0.879 0.000 0.771 233 K N -3.716 116.524 120.400 -0.267 0.000 2.365 233 K HA -0.065 4.166 4.320 -0.149 0.000 0.197 233 K C -0.048 176.512 176.600 -0.067 0.000 1.042 233 K CA 0.190 56.390 56.287 -0.144 0.000 0.987 233 K CB 0.321 32.755 32.500 -0.111 0.000 0.779 233 K HN -0.073 8.373 8.250 -0.237 -0.338 0.484 234 A N -0.525 122.290 122.820 -0.007 0.000 2.354 234 A HA 0.004 4.485 4.320 0.057 -0.127 0.269 234 A C 0.938 178.627 177.584 0.176 0.000 1.109 234 A CA -0.714 51.377 52.037 0.091 0.000 0.800 234 A CB 1.473 20.560 19.000 0.145 0.000 1.045 234 A HN -0.397 7.586 8.150 -0.027 0.152 0.489 235 V N 6.112 126.144 119.914 0.197 0.000 2.594 235 V HA -0.260 4.017 4.120 0.262 0.000 0.253 235 V C 0.533 176.850 176.094 0.372 0.000 1.069 235 V CA 2.730 65.196 62.300 0.277 0.000 1.082 235 V CB 0.306 32.310 31.823 0.302 0.000 0.680 235 V HN 0.460 9.119 8.190 0.161 -0.372 0.469 236 M N -3.464 116.308 119.600 0.288 0.000 2.628 236 M HA 0.038 4.525 4.480 0.011 0.000 0.232 236 M C 0.095 176.612 176.300 0.363 0.000 1.128 236 M CA -2.080 53.339 55.300 0.197 0.000 1.040 236 M CB -2.481 30.162 32.600 0.073 0.000 1.608 236 M HN -0.651 8.032 8.290 0.254 -0.240 0.507 237 F N 4.408 124.471 119.950 0.188 0.000 2.563 237 F HA 0.043 4.843 4.527 0.076 -0.228 0.363 237 F C -1.386 174.444 175.800 0.051 0.000 1.123 237 F CA -0.502 57.555 58.000 0.096 0.000 1.307 237 F CB 0.812 39.843 39.000 0.051 0.000 1.115 237 F HN -0.636 7.775 8.300 0.467 0.169 0.592 238 P HA -0.159 3.762 4.420 -0.832 0.000 0.218 238 P C -1.394 175.661 177.300 -0.408 0.000 1.148 238 P CA 0.919 63.567 63.100 -0.754 0.000 0.822 238 P CB 0.346 31.528 31.700 -0.863 0.000 0.784 239 T N -0.583 113.775 114.554 -0.327 0.000 2.749 239 T HA -0.012 4.312 4.350 -0.042 0.000 0.295 239 T C -0.875 173.912 174.700 0.145 0.000 0.936 239 T CA 0.410 62.510 62.100 0.000 0.000 1.060 239 T CB 0.601 69.578 68.868 0.181 0.000 0.904 239 T HN -0.592 7.271 8.240 -0.578 0.030 0.500 240 Y N 7.741 128.036 120.300 -0.009 0.000 2.620 240 Y HA -0.185 4.370 4.550 0.009 0.000 0.330 240 Y C -0.761 175.186 175.900 0.078 0.000 1.186 240 Y CA 1.488 59.598 58.100 0.017 0.000 1.467 240 Y CB 0.624 39.081 38.460 -0.006 0.000 1.262 240 Y HN 0.150 8.547 8.280 0.195 0.000 0.550 241 K N 7.979 128.024 120.400 -0.592 0.000 2.535 241 K HA 0.092 4.201 4.320 -0.351 0.000 0.250 241 K C -2.231 173.995 176.600 -0.622 0.000 0.948 241 K CA -0.923 55.087 56.287 -0.462 0.000 0.796 241 K CB 2.560 34.972 32.500 -0.147 0.000 1.216 241 K HN -0.102 7.794 8.250 -0.590 0.000 0.432 242 Y N 5.018 124.999 120.300 -0.532 0.000 2.620 242 Y HA -0.151 4.227 4.550 -0.286 0.000 0.330 242 Y C -1.266 174.583 175.900 -0.085 0.000 1.186 242 Y CA 1.144 59.101 58.100 -0.238 0.000 1.467 242 Y CB 0.370 38.829 38.460 -0.002 0.000 1.262 242 Y HN 0.086 8.260 8.280 -0.176 0.000 0.550 243 V N 2.890 122.292 119.914 -0.853 0.000 2.962 243 V HA 0.202 4.132 4.120 -0.317 0.000 0.313 243 V C -1.752 173.840 176.094 -0.836 0.000 1.099 243 V CA -2.700 59.276 62.300 -0.540 0.000 0.971 243 V CB 3.700 35.419 31.823 -0.174 0.000 1.028 243 V HN -0.113 7.499 8.190 -0.962 0.000 0.430 244 D N 1.652 121.885 120.400 -0.279 0.000 2.502 244 D HA -0.201 4.514 4.640 0.126 0.000 0.249 244 D C 1.661 177.962 176.300 0.002 0.000 1.188 244 D CA 1.051 55.035 54.000 -0.026 0.000 0.890 244 D CB 0.508 41.362 40.800 0.090 0.000 1.140 244 D HN 0.024 8.326 8.370 -0.114 0.000 0.505 245 I N 2.700 123.306 120.570 0.060 0.000 2.676 245 I HA -0.199 4.079 4.170 0.180 0.000 0.259 245 I C 1.132 177.267 176.117 0.030 0.000 1.194 245 I CA 1.720 63.073 61.300 0.089 0.000 1.473 245 I CB -0.185 37.866 38.000 0.085 0.000 1.096 245 I HN -0.335 7.975 8.210 0.167 0.000 0.443 246 N N 1.402 120.133 118.700 0.052 0.000 2.457 246 N HA -0.104 4.627 4.740 -0.015 0.000 0.180 246 N C 0.932 176.467 175.510 0.042 0.000 1.050 246 N CA 2.784 55.849 53.050 0.026 0.000 0.906 246 N CB 0.154 38.668 38.487 0.045 0.000 0.968 246 N HN 0.039 8.715 8.380 0.086 -0.244 0.445 247 T N 0.192 114.786 114.554 0.067 0.000 3.084 247 T HA 0.079 4.446 4.350 0.027 0.000 0.270 247 T C -0.920 173.809 174.700 0.048 0.000 1.008 247 T CA -1.098 61.027 62.100 0.042 0.000 0.900 247 T CB 0.790 69.670 68.868 0.020 0.000 1.084 247 T HN -0.796 7.453 8.240 0.081 0.039 0.538 248 F N 3.134 123.075 119.950 -0.013 0.000 2.607 248 F HA -0.228 4.284 4.527 -0.024 0.000 0.374 248 F C -0.661 175.131 175.800 -0.013 0.000 1.104 248 F CA 1.504 59.509 58.000 0.008 0.000 1.296 248 F CB 0.643 39.732 39.000 0.148 0.000 1.085 248 F HN -1.037 7.325 8.300 0.266 0.098 0.584 249 R N 7.071 126.917 120.500 -1.090 0.000 2.673 249 R HA 0.242 4.188 4.340 -0.656 0.000 0.281 249 R C -1.712 173.909 176.300 -1.131 0.000 0.991 249 R CA -1.704 53.871 56.100 -0.874 0.000 0.896 249 R CB 2.791 32.854 30.300 -0.396 0.000 1.201 249 R HN 0.450 8.032 8.270 -1.146 0.000 0.457 250 L N 2.960 123.764 121.223 -0.699 0.000 2.506 250 L HA -0.160 3.953 4.340 -0.378 0.000 0.281 250 L C 0.172 176.879 176.870 -0.272 0.000 1.228 250 L CA 0.714 55.314 54.840 -0.400 0.000 0.850 250 L CB 0.563 42.471 42.059 -0.252 0.000 1.110 250 L HN 0.328 8.250 8.230 -0.513 0.000 0.496 251 S N 1.261 116.864 115.700 -0.162 0.000 2.600 251 S HA 0.076 4.469 4.470 -0.128 0.000 0.265 251 S C 1.209 175.779 174.600 -0.050 0.000 1.325 251 S CA -0.896 57.243 58.200 -0.101 0.000 1.002 251 S CB 2.544 65.711 63.200 -0.055 0.000 0.921 251 S HN -0.036 8.463 8.310 -0.120 -0.261 0.554 252 A N 2.158 124.955 122.820 -0.038 0.000 1.978 252 A HA -0.348 3.966 4.320 -0.009 0.000 0.220 252 A C 1.710 179.308 177.584 0.022 0.000 1.170 252 A CA 2.939 54.970 52.037 -0.009 0.000 0.636 252 A CB -0.536 18.457 19.000 -0.012 0.000 0.810 252 A HN 0.623 8.745 8.150 -0.048 0.000 0.448 253 D N -2.596 117.819 120.400 0.025 0.000 2.104 253 D HA -0.353 4.317 4.640 0.050 0.000 0.194 253 D C 1.786 178.140 176.300 0.091 0.000 0.994 253 D CA 3.686 57.718 54.000 0.053 0.000 0.830 253 D CB 0.039 40.871 40.800 0.054 0.000 0.959 253 D HN 0.021 8.389 8.370 0.011 0.009 0.452 254 D N -0.922 119.542 120.400 0.106 0.000 2.117 254 D HA -0.248 4.530 4.640 0.230 0.000 0.197 254 D C 2.357 178.797 176.300 0.234 0.000 0.987 254 D CA 3.711 57.830 54.000 0.199 0.000 0.829 254 D CB -0.099 40.816 40.800 0.191 0.000 0.961 254 D HN -0.649 7.766 8.370 0.075 0.000 0.460 255 I N 0.111 120.766 120.570 0.141 0.000 2.252 255 I HA -0.513 3.780 4.170 0.206 0.000 0.245 255 I C 1.753 177.953 176.117 0.138 0.000 1.102 255 I CA 3.911 65.298 61.300 0.145 0.000 1.385 255 I CB -0.117 37.925 38.000 0.069 0.000 1.064 255 I HN -0.378 7.883 8.210 0.085 0.000 0.414 256 R N -0.327 120.232 120.500 0.099 0.000 2.081 256 R HA -0.353 4.032 4.340 0.074 0.000 0.235 256 R C 2.631 178.986 176.300 0.091 0.000 1.131 256 R CA 3.886 60.034 56.100 0.080 0.000 0.960 256 R CB -0.313 30.021 30.300 0.056 0.000 0.856 256 R HN 0.201 8.521 8.270 0.083 0.000 0.436 257 G N -1.573 107.291 108.800 0.108 0.000 2.459 257 G HA2 -0.275 3.724 3.960 0.064 0.000 0.217 257 G HA3 -0.275 3.745 3.960 0.100 0.000 0.217 257 G C 2.006 176.969 174.900 0.105 0.000 1.183 257 G CA 1.837 46.993 45.100 0.093 0.000 0.776 257 G HN -0.091 8.270 8.290 0.118 0.000 0.552 258 I N 2.647 123.328 120.570 0.184 0.000 2.439 258 I HA -0.309 3.963 4.170 0.169 0.000 0.251 258 I C 0.817 177.079 176.117 0.241 0.000 1.139 258 I CA 0.959 62.395 61.300 0.227 0.000 1.438 258 I CB 0.279 38.494 38.000 0.358 0.000 1.085 258 I HN -0.143 8.212 8.210 0.242 0.000 0.427 259 Q N -1.491 118.423 119.800 0.191 0.000 2.472 259 Q HA -0.134 4.481 4.340 0.183 -0.165 0.208 259 Q C 1.651 177.701 176.000 0.084 0.000 0.958 259 Q CA 1.982 57.874 55.803 0.149 0.000 0.932 259 Q CB -0.021 28.792 28.738 0.124 0.000 1.007 259 Q HN -0.059 8.321 8.270 0.184 0.000 0.508 260 S N -1.505 114.229 115.700 0.057 0.000 2.489 260 S HA -0.161 4.314 4.470 0.008 0.000 0.228 260 S C 0.713 175.282 174.600 -0.052 0.000 0.995 260 S CA 2.353 60.558 58.200 0.007 0.000 0.934 260 S CB 0.410 63.612 63.200 0.003 0.000 0.771 260 S HN -0.288 7.923 8.310 0.070 0.142 0.522 261 L N -1.060 120.113 121.223 -0.083 0.000 2.500 261 L HA 0.125 4.278 4.340 -0.313 0.000 0.219 261 L C -0.786 175.752 176.870 -0.554 0.000 1.057 261 L CA 0.789 55.428 54.840 -0.336 0.000 0.854 261 L CB 1.555 43.361 42.059 -0.421 0.000 1.078 261 L HN -0.837 7.230 8.230 -0.005 0.160 0.480 262 Y N -4.568 115.769 120.300 0.062 0.000 2.602 262 Y HA 0.093 4.697 4.550 0.089 0.000 0.342 262 Y C -0.514 175.432 175.900 0.078 0.000 1.029 262 Y CA -0.941 57.211 58.100 0.087 0.000 1.080 262 Y CB 2.380 40.910 38.460 0.116 0.000 1.284 262 Y HN -0.543 7.806 8.280 0.116 0.000 0.485 263 G N 0.000 108.950 108.800 0.250 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 4.040 3.960 0.133 0.000 0.244 263 G CA 0.000 45.186 45.100 0.144 0.000 0.502 263 G HN 0.000 8.474 8.290 0.307 0.000 0.925