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 1q3a_1_A DATA FIRST_RESID 105 DATA SEQUENCE MPKWRKTHLT YRIVNYTPDL PRDAVDSAIE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV KEHGDNYSFD GPGHSLAHAY PPGPGLYGDI HFDDDEKWTE DATA SEQUENCE DASGTNLFLV AAHELGHSLG LFHSANTEAL MYPLYNSXXX LAQFRLSQDD DATA SEQUENCE VNGIQSLYG 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 105 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 105 M C 0.000 176.252 176.300 -0.080 0.000 1.140 105 M CA 0.000 55.324 55.300 0.040 0.000 0.988 105 M CB 0.000 32.605 32.600 0.008 0.000 1.302 106 P HA 0.035 4.455 4.420 -0.000 0.000 0.260 106 P C -0.848 176.299 177.300 -0.255 0.000 1.172 106 P CA 0.776 63.745 63.100 -0.220 0.000 0.760 106 P CB 0.179 31.703 31.700 -0.294 0.000 0.773 107 K N 2.140 122.388 120.400 -0.254 0.000 2.208 107 K HA 0.359 4.674 4.320 -0.008 0.000 0.247 107 K C -0.744 175.794 176.600 -0.104 0.000 0.953 107 K CA -1.032 55.124 56.287 -0.218 0.000 0.837 107 K CB 1.005 33.219 32.500 -0.476 0.000 1.131 107 K HN 0.189 8.439 8.250 -0.000 0.000 0.431 108 W N 1.478 122.868 121.300 0.150 0.000 2.257 108 W HA 0.042 4.698 4.660 -0.007 0.000 0.337 108 W C 0.937 177.521 176.519 0.108 0.000 1.321 108 W CA -0.131 57.276 57.345 0.104 0.000 1.267 108 W CB 0.281 29.793 29.460 0.087 0.000 1.187 108 W HN 0.583 8.763 8.180 -0.000 0.000 0.565 109 R N 2.275 122.933 120.500 0.264 0.000 2.449 109 R HA 0.113 4.448 4.340 -0.008 0.000 0.262 109 R C 0.051 176.449 176.300 0.162 0.000 1.006 109 R CA 0.220 56.415 56.100 0.159 0.000 1.104 109 R CB -0.307 30.038 30.300 0.073 0.000 1.206 109 R HN 0.320 8.590 8.270 -0.000 0.000 0.538 110 K N -2.322 118.202 120.400 0.207 0.000 2.354 110 K HA 0.410 4.725 4.320 -0.008 0.000 0.238 110 K C 0.253 176.895 176.600 0.070 0.000 1.068 110 K CA -0.831 55.520 56.287 0.108 0.000 0.925 110 K CB 1.286 33.820 32.500 0.057 0.000 1.286 110 K HN -0.283 7.966 8.250 -0.000 0.000 0.500 111 T N -0.827 113.733 114.554 0.009 0.000 2.958 111 T HA 0.052 4.397 4.350 -0.008 0.000 0.256 111 T C -0.982 173.640 174.700 -0.130 0.000 0.983 111 T CA 0.223 62.296 62.100 -0.046 0.000 0.924 111 T CB 0.036 68.907 68.868 0.005 0.000 1.136 111 T HN 0.424 8.664 8.240 -0.000 0.000 0.506 112 H N 0.986 119.938 119.070 -0.197 0.000 2.505 112 H HA 0.678 5.229 4.556 -0.008 0.000 0.338 112 H C -1.215 173.937 175.328 -0.293 0.000 1.057 112 H CA -0.605 55.292 56.048 -0.252 0.000 1.202 112 H CB 0.495 30.166 29.762 -0.151 0.000 1.466 112 H HN 0.092 8.372 8.280 -0.000 0.000 0.499 113 L N 4.345 125.039 121.223 -0.882 0.000 2.386 113 L HA 0.438 4.774 4.340 -0.008 0.000 0.271 113 L C -0.059 176.548 176.870 -0.439 0.000 0.993 113 L CA -1.019 53.426 54.840 -0.659 0.000 0.819 113 L CB 2.239 43.804 42.059 -0.823 0.000 1.294 113 L HN 0.673 8.903 8.230 -0.000 0.000 0.414 114 T N -1.420 112.993 114.554 -0.234 0.000 2.934 114 T HA 0.655 5.000 4.350 -0.008 0.000 0.283 114 T C -0.636 174.086 174.700 0.037 0.000 1.005 114 T CA -0.566 61.485 62.100 -0.082 0.000 1.041 114 T CB 1.468 70.283 68.868 -0.089 0.000 1.042 114 T HN 0.492 8.732 8.240 -0.000 0.000 0.505 115 Y N -0.949 119.302 120.300 -0.082 0.000 2.576 115 Y HA 0.813 5.358 4.550 -0.008 0.000 0.346 115 Y C -0.468 175.367 175.900 -0.109 0.000 1.018 115 Y CA -1.625 56.424 58.100 -0.085 0.000 1.050 115 Y CB 1.847 40.258 38.460 -0.082 0.000 1.280 115 Y HN 0.861 9.141 8.280 -0.000 0.000 0.474 116 R N 3.112 123.601 120.500 -0.019 0.000 2.515 116 R HA 0.484 4.819 4.340 -0.008 0.000 0.291 116 R C -1.862 174.417 176.300 -0.034 0.000 1.046 116 R CA -0.636 55.387 56.100 -0.128 0.000 0.914 116 R CB 1.365 31.606 30.300 -0.099 0.000 1.191 116 R HN 0.989 9.259 8.270 -0.000 0.000 0.435 117 I N 6.274 126.800 120.570 -0.074 0.000 2.243 117 I HA 0.035 4.201 4.170 -0.008 0.000 0.297 117 I C 1.461 177.498 176.117 -0.134 0.000 1.161 117 I CA -0.186 61.066 61.300 -0.079 0.000 1.298 117 I CB 1.216 39.153 38.000 -0.104 0.000 1.475 117 I HN 0.528 8.738 8.210 -0.000 0.000 0.561 118 V N 4.844 124.719 119.914 -0.065 0.000 2.407 118 V HA -0.203 3.912 4.120 -0.008 0.000 0.248 118 V C 0.868 176.931 176.094 -0.051 0.000 1.055 118 V CA 1.566 63.846 62.300 -0.034 0.000 1.049 118 V CB -1.010 30.817 31.823 0.007 0.000 0.662 118 V HN 0.948 9.138 8.190 -0.000 0.000 0.455 119 N N -1.720 116.930 118.700 -0.083 0.000 2.647 119 N HA 0.322 5.057 4.740 -0.008 0.000 0.266 119 N C -1.550 173.867 175.510 -0.155 0.000 1.373 119 N CA -0.923 52.096 53.050 -0.051 0.000 0.807 119 N CB 1.246 39.783 38.487 0.084 0.000 1.513 119 N HN 0.095 8.475 8.380 -0.000 0.000 0.505 120 Y N -0.923 119.444 120.300 0.110 0.000 2.409 120 Y HA 0.431 4.977 4.550 -0.007 0.000 0.343 120 Y C 0.857 176.573 175.900 -0.306 0.000 0.973 120 Y CA -0.933 57.126 58.100 -0.067 0.000 1.064 120 Y CB 2.163 40.591 38.460 -0.054 0.000 1.207 120 Y HN 0.586 8.866 8.280 -0.000 0.000 0.452 121 T N 4.732 118.869 114.554 -0.695 0.000 2.916 121 T HA 0.077 4.422 4.350 -0.008 0.000 0.303 121 T C -1.330 173.210 174.700 -0.267 0.000 1.025 121 T CA -1.412 60.287 62.100 -0.667 0.000 1.142 121 T CB 0.632 68.781 68.868 -1.200 0.000 0.947 121 T HN 0.501 8.741 8.240 -0.000 0.000 0.544 122 P HA -0.024 4.396 4.420 -0.000 0.000 0.220 122 P C 0.859 178.119 177.300 -0.067 0.000 1.148 122 P CA 0.784 63.836 63.100 -0.079 0.000 0.803 122 P CB 0.112 31.786 31.700 -0.044 0.000 0.782 123 D N -0.291 120.072 120.400 -0.061 0.000 2.203 123 D HA -0.100 4.535 4.640 -0.008 0.000 0.199 123 D C 0.944 177.236 176.300 -0.014 0.000 0.997 123 D CA 1.130 55.124 54.000 -0.010 0.000 0.863 123 D CB -0.165 40.684 40.800 0.082 0.000 0.928 123 D HN 0.272 8.642 8.370 -0.000 0.000 0.458 124 L N -1.073 120.122 121.223 -0.046 0.000 2.469 124 L HA 0.380 4.716 4.340 -0.008 0.000 0.256 124 L C -2.492 174.338 176.870 -0.066 0.000 1.006 124 L CA -2.162 52.657 54.840 -0.036 0.000 0.832 124 L CB 2.527 44.579 42.059 -0.011 0.000 1.421 124 L HN -0.302 7.928 8.230 -0.000 0.000 0.410 125 P HA 0.207 4.627 4.420 -0.000 0.000 0.276 125 P C -0.078 177.149 177.300 -0.123 0.000 1.230 125 P CA -0.498 62.548 63.100 -0.091 0.000 0.776 125 P CB 0.832 32.494 31.700 -0.063 0.000 0.888 126 R N 2.712 123.067 120.500 -0.242 0.000 2.196 126 R HA -0.231 4.104 4.340 -0.008 0.000 0.259 126 R C 1.328 177.540 176.300 -0.146 0.000 1.154 126 R CA 2.369 58.234 56.100 -0.392 0.000 0.976 126 R CB -1.576 28.409 30.300 -0.525 0.000 0.888 126 R HN 0.719 8.989 8.270 -0.000 0.000 0.453 127 D N -1.606 118.744 120.400 -0.083 0.000 2.339 127 D HA 0.162 4.798 4.640 -0.008 0.000 0.217 127 D C 1.231 177.535 176.300 0.007 0.000 1.050 127 D CA 0.572 54.564 54.000 -0.014 0.000 0.856 127 D CB 0.294 41.089 40.800 -0.008 0.000 0.922 127 D HN 0.197 8.567 8.370 -0.000 0.000 0.518 128 A N 0.096 122.914 122.820 -0.002 0.000 1.903 128 A HA 0.084 4.399 4.320 -0.008 0.000 0.213 128 A C 2.226 179.837 177.584 0.046 0.000 1.185 128 A CA 0.761 52.806 52.037 0.015 0.000 0.628 128 A CB -0.601 18.403 19.000 0.006 0.000 0.830 128 A HN 0.179 8.329 8.150 -0.000 0.000 0.446 129 V N 0.780 120.734 119.914 0.068 0.000 2.261 129 V HA -0.251 3.864 4.120 -0.008 0.000 0.246 129 V C 2.217 178.415 176.094 0.173 0.000 1.047 129 V CA 2.415 64.801 62.300 0.142 0.000 1.015 129 V CB -0.853 31.147 31.823 0.294 0.000 0.642 129 V HN 0.458 8.648 8.190 -0.000 0.000 0.446 130 D N -0.393 120.132 120.400 0.208 0.000 2.149 130 D HA -0.154 4.481 4.640 -0.008 0.000 0.198 130 D C 2.427 178.802 176.300 0.126 0.000 0.990 130 D CA 1.775 55.896 54.000 0.202 0.000 0.839 130 D CB -0.219 40.702 40.800 0.201 0.000 0.948 130 D HN 0.377 8.747 8.370 -0.000 0.000 0.460 131 S N -0.688 115.064 115.700 0.087 0.000 2.371 131 S HA -0.034 4.431 4.470 -0.008 0.000 0.224 131 S C 1.995 176.622 174.600 0.045 0.000 1.029 131 S CA 1.137 59.367 58.200 0.049 0.000 0.978 131 S CB -0.146 63.069 63.200 0.026 0.000 0.833 131 S HN 0.257 8.567 8.310 -0.000 0.000 0.466 132 A N 1.241 124.100 122.820 0.064 0.000 1.933 132 A HA 0.004 4.320 4.320 -0.008 0.000 0.218 132 A C 2.020 179.695 177.584 0.152 0.000 1.175 132 A CA 1.442 53.549 52.037 0.117 0.000 0.628 132 A CB -0.630 18.431 19.000 0.102 0.000 0.814 132 A HN 0.629 8.779 8.150 -0.000 0.000 0.444 133 I N -0.925 119.690 120.570 0.076 0.000 2.400 133 I HA -0.148 4.018 4.170 -0.008 0.000 0.248 133 I C 2.387 178.479 176.117 -0.041 0.000 1.109 133 I CA 0.890 62.200 61.300 0.017 0.000 1.425 133 I CB -0.546 37.464 38.000 0.018 0.000 1.094 133 I HN 0.386 8.596 8.210 -0.000 0.000 0.425 134 E N 1.532 121.734 120.200 0.003 0.000 2.021 134 E HA -0.282 4.064 4.350 -0.008 0.000 0.200 134 E C 2.085 178.676 176.600 -0.015 0.000 1.015 134 E CA 1.296 57.686 56.400 -0.017 0.000 0.824 134 E CB -0.228 29.503 29.700 0.051 0.000 0.762 134 E HN 0.302 8.662 8.360 -0.000 0.000 0.454 135 K N 0.194 120.613 120.400 0.032 0.000 2.117 135 K HA -0.300 4.015 4.320 -0.008 0.000 0.215 135 K C 2.185 178.888 176.600 0.171 0.000 1.053 135 K CA 1.590 57.921 56.287 0.073 0.000 0.935 135 K CB -0.335 32.169 32.500 0.007 0.000 0.719 135 K HN 0.153 8.403 8.250 -0.000 0.000 0.460 136 A N 0.944 123.852 122.820 0.148 0.000 1.902 136 A HA -0.150 4.165 4.320 -0.008 0.000 0.217 136 A C 2.200 179.722 177.584 -0.102 0.000 1.181 136 A CA 1.358 53.384 52.037 -0.018 0.000 0.623 136 A CB -0.517 18.436 19.000 -0.079 0.000 0.818 136 A HN 0.241 8.391 8.150 -0.000 0.000 0.443 137 L N -1.141 119.973 121.223 -0.182 0.000 2.083 137 L HA -0.175 4.160 4.340 -0.008 0.000 0.209 137 L C 2.529 179.341 176.870 -0.098 0.000 1.083 137 L CA 1.661 56.301 54.840 -0.332 0.000 0.752 137 L CB -0.353 41.344 42.059 -0.603 0.000 0.899 137 L HN 0.217 8.447 8.230 -0.000 0.000 0.433 138 K N -0.220 120.162 120.400 -0.031 0.000 2.063 138 K HA -0.151 4.164 4.320 -0.008 0.000 0.208 138 K C 1.968 178.581 176.600 0.022 0.000 1.048 138 K CA 1.144 57.451 56.287 0.033 0.000 0.928 138 K CB -0.490 32.032 32.500 0.037 0.000 0.713 138 K HN 0.002 8.252 8.250 -0.000 0.000 0.442 139 V N -0.361 119.522 119.914 -0.052 0.000 2.233 139 V HA -0.322 3.793 4.120 -0.008 0.000 0.252 139 V C 1.827 177.778 176.094 -0.238 0.000 1.063 139 V CA 2.288 64.460 62.300 -0.214 0.000 1.032 139 V CB -0.521 30.959 31.823 -0.570 0.000 0.645 139 V HN 0.450 8.640 8.190 -0.000 0.000 0.446 140 W N -0.645 120.686 121.300 0.052 0.000 2.444 140 W HA -0.017 4.639 4.660 -0.006 0.000 0.308 140 W C 2.535 179.123 176.519 0.116 0.000 1.183 140 W CA 0.613 57.994 57.345 0.061 0.000 1.340 140 W CB -0.391 29.066 29.460 -0.004 0.000 1.138 140 W HN 0.123 8.303 8.180 -0.000 0.000 0.510 141 E N 0.942 121.369 120.200 0.378 0.000 2.110 141 E HA -0.353 3.992 4.350 -0.008 0.000 0.225 141 E C 1.801 178.514 176.600 0.188 0.000 1.063 141 E CA 2.296 58.876 56.400 0.299 0.000 0.906 141 E CB -0.759 29.091 29.700 0.252 0.000 0.795 141 E HN 0.461 8.821 8.360 -0.000 0.000 0.479 142 E N 0.732 121.015 120.200 0.138 0.000 2.526 142 E HA -0.119 4.226 4.350 -0.008 0.000 0.206 142 E C 1.264 177.925 176.600 0.103 0.000 1.139 142 E CA 1.152 57.611 56.400 0.098 0.000 0.913 142 E CB -0.037 29.702 29.700 0.065 0.000 0.868 142 E HN 0.270 8.630 8.360 -0.000 0.000 0.564 143 V N -2.688 117.317 119.914 0.150 0.000 3.372 143 V HA 0.243 4.359 4.120 -0.008 0.000 0.304 143 V C 0.360 176.557 176.094 0.172 0.000 1.530 143 V CA 0.119 62.513 62.300 0.157 0.000 1.080 143 V CB -0.041 31.893 31.823 0.185 0.000 0.929 143 V HN 0.280 8.470 8.190 -0.000 0.000 0.455 144 T N -2.536 112.111 114.554 0.154 0.000 2.887 144 T HA 0.731 5.077 4.350 -0.008 0.000 0.292 144 T C -2.871 171.870 174.700 0.068 0.000 1.087 144 T CA -1.523 60.646 62.100 0.114 0.000 1.009 144 T CB 2.124 71.021 68.868 0.048 0.000 1.203 144 T HN 0.053 8.293 8.240 -0.000 0.000 0.518 145 P HA 0.371 4.791 4.420 -0.000 0.000 0.254 145 P C -0.553 176.715 177.300 -0.054 0.000 1.494 145 P CA -0.385 62.726 63.100 0.018 0.000 0.961 145 P CB -0.118 31.608 31.700 0.044 0.000 1.493 146 L N 1.002 122.141 121.223 -0.139 0.000 2.350 146 L HA 0.394 4.730 4.340 -0.008 0.000 0.275 146 L C 0.892 177.560 176.870 -0.337 0.000 1.099 146 L CA 0.353 54.982 54.840 -0.350 0.000 0.808 146 L CB 0.641 42.367 42.059 -0.556 0.000 1.149 146 L HN 0.013 8.243 8.230 -0.000 0.000 0.442 147 T N -0.349 113.918 114.554 -0.477 0.000 2.916 147 T HA 0.760 5.105 4.350 -0.008 0.000 0.292 147 T C -0.681 173.526 174.700 -0.822 0.000 1.064 147 T CA -0.646 61.257 62.100 -0.328 0.000 1.011 147 T CB 1.525 70.443 68.868 0.084 0.000 1.152 147 T HN 0.098 8.338 8.240 -0.000 0.000 0.510 148 F N 1.014 120.877 119.950 -0.144 0.000 2.561 148 F HA 0.650 5.173 4.527 -0.008 0.000 0.313 148 F C 0.319 176.156 175.800 0.063 0.000 1.126 148 F CA -0.662 57.243 58.000 -0.160 0.000 0.918 148 F CB 2.550 41.495 39.000 -0.090 0.000 1.199 148 F HN 0.890 9.190 8.300 -0.000 0.000 0.444 149 S N 2.388 118.202 115.700 0.190 0.000 2.548 149 S HA 0.775 5.241 4.470 -0.008 0.000 0.286 149 S C -1.038 173.488 174.600 -0.124 0.000 1.098 149 S CA -1.034 57.275 58.200 0.182 0.000 0.930 149 S CB 2.331 65.707 63.200 0.295 0.000 1.070 149 S HN 0.785 9.095 8.310 -0.000 0.000 0.480 150 R N 2.153 122.423 120.500 -0.384 0.000 2.428 150 R HA 0.657 4.992 4.340 -0.008 0.000 0.294 150 R C -1.038 174.934 176.300 -0.547 0.000 1.000 150 R CA -0.696 54.843 56.100 -0.935 0.000 0.960 150 R CB 0.664 30.339 30.300 -1.041 0.000 1.076 150 R HN 0.765 9.035 8.270 -0.000 0.000 0.475 151 L N 4.266 125.156 121.223 -0.555 0.000 2.344 151 L HA 0.337 4.672 4.340 -0.008 0.000 0.272 151 L C -0.396 176.218 176.870 -0.428 0.000 1.035 151 L CA -0.624 54.023 54.840 -0.321 0.000 0.807 151 L CB 1.554 43.502 42.059 -0.185 0.000 1.237 151 L HN 0.894 9.124 8.230 -0.000 0.000 0.442 152 Y N 0.006 120.268 120.300 -0.063 0.000 2.453 152 Y HA 0.146 4.692 4.550 -0.007 0.000 0.247 152 Y C 0.033 175.926 175.900 -0.013 0.000 1.124 152 Y CA -0.488 57.594 58.100 -0.031 0.000 1.243 152 Y CB 0.832 39.285 38.460 -0.012 0.000 1.213 152 Y HN 0.539 8.819 8.280 -0.000 0.000 0.523 153 E N -1.493 118.765 120.200 0.097 0.000 2.422 153 E HA 0.551 4.896 4.350 -0.008 0.000 0.289 153 E C -0.142 176.478 176.600 0.034 0.000 0.985 153 E CA -0.584 55.856 56.400 0.066 0.000 0.812 153 E CB 1.657 31.401 29.700 0.072 0.000 1.226 153 E HN 0.105 8.465 8.360 -0.000 0.000 0.419 154 G N 1.495 110.310 108.800 0.026 0.000 2.409 154 G HA2 -0.002 3.954 3.960 -0.008 0.000 0.421 154 G HA3 -0.002 3.954 3.960 -0.008 0.000 0.421 154 G C -1.370 173.538 174.900 0.013 0.000 1.259 154 G CA -0.390 44.720 45.100 0.018 0.000 1.011 154 G HN 0.718 9.008 8.290 -0.000 0.000 0.497 155 E N 0.086 120.294 120.200 0.014 0.000 2.114 155 E HA 0.690 5.036 4.350 -0.008 0.000 0.266 155 E C 0.470 177.075 176.600 0.009 0.000 0.896 155 E CA 0.348 56.760 56.400 0.019 0.000 0.750 155 E CB 1.007 30.726 29.700 0.032 0.000 1.121 155 E HN 1.181 9.541 8.360 -0.000 0.000 0.413 156 A N 3.688 126.505 122.820 -0.004 0.000 2.271 156 A HA 0.234 4.549 4.320 -0.008 0.000 0.288 156 A C 0.607 178.189 177.584 -0.003 0.000 1.094 156 A CA -0.375 51.647 52.037 -0.026 0.000 0.828 156 A CB 0.429 19.401 19.000 -0.048 0.000 1.091 156 A HN 0.790 8.940 8.150 -0.000 0.000 0.493 157 D N -0.075 120.283 120.400 -0.070 0.000 2.104 157 D HA -0.119 4.517 4.640 -0.008 0.000 0.194 157 D C 0.016 176.325 176.300 0.016 0.000 0.994 157 D CA 1.866 55.789 54.000 -0.129 0.000 0.830 157 D CB -0.119 40.292 40.800 -0.648 0.000 0.959 157 D HN 0.360 8.730 8.370 -0.000 0.000 0.452 158 I N 1.697 122.269 120.570 0.004 0.000 2.460 158 I HA 0.066 4.232 4.170 -0.008 0.000 0.277 158 I C -0.262 175.905 176.117 0.083 0.000 1.057 158 I CA -0.149 61.198 61.300 0.079 0.000 1.179 158 I CB 1.017 39.049 38.000 0.054 0.000 1.329 158 I HN -0.224 7.986 8.210 -0.000 0.000 0.478 159 M N 6.623 126.269 119.600 0.077 0.000 2.220 159 M HA 0.342 4.817 4.480 -0.008 0.000 0.343 159 M C -0.298 176.037 176.300 0.058 0.000 1.470 159 M CA 0.228 55.566 55.300 0.065 0.000 1.161 159 M CB -0.176 32.470 32.600 0.078 0.000 1.737 159 M HN 0.292 8.582 8.290 -0.000 0.000 0.464 160 I N 3.106 123.691 120.570 0.025 0.000 2.392 160 I HA 0.459 4.625 4.170 -0.008 0.000 0.295 160 I C 0.340 176.430 176.117 -0.045 0.000 0.985 160 I CA -0.032 61.242 61.300 -0.043 0.000 1.221 160 I CB 1.725 39.706 38.000 -0.032 0.000 1.366 160 I HN 0.839 9.049 8.210 -0.000 0.000 0.467 161 S N 4.824 120.462 115.700 -0.102 0.000 2.587 161 S HA 0.634 5.099 4.470 -0.008 0.000 0.269 161 S C -1.206 173.262 174.600 -0.221 0.000 1.154 161 S CA -0.904 57.241 58.200 -0.092 0.000 0.824 161 S CB 1.031 64.237 63.200 0.009 0.000 1.118 161 S HN 0.240 8.550 8.310 -0.000 0.000 0.462 162 F N 0.962 120.933 119.950 0.035 0.000 2.425 162 F HA 0.907 5.429 4.527 -0.007 0.000 0.331 162 F C 0.822 176.610 175.800 -0.020 0.000 1.085 162 F CA 0.296 58.311 58.000 0.025 0.000 1.028 162 F CB 1.994 40.992 39.000 -0.002 0.000 1.177 162 F HN 1.119 9.419 8.300 -0.000 0.000 0.487 163 A N 1.103 124.001 122.820 0.130 0.000 2.599 163 A HA 0.849 5.164 4.320 -0.008 0.000 0.290 163 A C -1.996 175.643 177.584 0.091 0.000 1.101 163 A CA -0.723 51.346 52.037 0.052 0.000 0.674 163 A CB 1.463 20.354 19.000 -0.181 0.000 1.277 163 A HN 0.485 8.635 8.150 -0.000 0.000 0.419 164 V N 2.117 122.125 119.914 0.156 0.000 2.709 164 V HA 0.484 4.600 4.120 -0.008 0.000 0.308 164 V C 0.266 176.534 176.094 0.291 0.000 1.062 164 V CA -0.658 61.754 62.300 0.187 0.000 0.901 164 V CB 1.701 33.602 31.823 0.130 0.000 1.003 164 V HN 1.089 9.279 8.190 -0.000 0.000 0.425 165 K N 1.486 122.094 120.400 0.347 0.000 2.004 165 K HA -0.257 4.059 4.320 -0.008 0.000 0.116 165 K C 0.563 177.405 176.600 0.403 0.000 1.340 165 K CA 1.302 57.791 56.287 0.335 0.000 0.509 165 K CB -0.655 31.967 32.500 0.205 0.000 0.538 165 K HN 0.826 9.076 8.250 -0.000 0.000 0.955 166 E N 3.110 123.460 120.200 0.250 0.000 2.417 166 E HA -0.074 4.271 4.350 -0.008 0.000 0.261 166 E C 0.578 177.316 176.600 0.229 0.000 1.000 166 E CA 0.453 56.958 56.400 0.175 0.000 0.919 166 E CB 0.132 29.883 29.700 0.085 0.000 0.955 166 E HN 0.631 8.991 8.360 -0.000 0.000 0.455 167 H N 2.811 121.927 119.070 0.077 0.000 3.124 167 H HA 0.246 4.797 4.556 -0.008 0.000 0.250 167 H C 0.806 176.147 175.328 0.020 0.000 1.184 167 H CA 0.319 56.401 56.048 0.056 0.000 1.013 167 H CB 0.440 30.245 29.762 0.071 0.000 1.891 167 H HN 0.689 8.969 8.280 -0.000 0.000 0.687 168 G N 1.682 110.413 108.800 -0.114 0.000 2.179 168 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.220 168 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.220 168 G C -0.300 174.539 174.900 -0.102 0.000 0.990 168 G CA 0.254 45.309 45.100 -0.075 0.000 0.646 168 G HN 0.752 9.042 8.290 -0.000 0.000 0.517 169 D N -0.576 119.712 120.400 -0.187 0.000 2.654 169 D HA 0.508 5.143 4.640 -0.008 0.000 0.255 169 D C 0.051 176.329 176.300 -0.037 0.000 1.101 169 D CA -1.197 52.761 54.000 -0.071 0.000 1.116 169 D CB -0.032 40.787 40.800 0.032 0.000 1.348 169 D HN -0.002 8.368 8.370 -0.000 0.000 0.609 170 N N -1.245 117.542 118.700 0.145 0.000 2.920 170 N HA 0.250 4.985 4.740 -0.008 0.000 0.310 170 N C -1.324 173.928 175.510 -0.430 0.000 1.384 170 N CA -0.325 52.664 53.050 -0.101 0.000 1.083 170 N CB -0.029 38.361 38.487 -0.162 0.000 1.389 170 N HN 0.217 8.597 8.380 -0.000 0.000 0.521 171 Y N -0.594 119.593 120.300 -0.188 0.000 2.532 171 Y HA 0.165 4.710 4.550 -0.008 0.000 0.318 171 Y C -0.336 175.474 175.900 -0.149 0.000 1.138 171 Y CA -1.155 56.830 58.100 -0.192 0.000 1.306 171 Y CB 0.034 38.289 38.460 -0.341 0.000 1.106 171 Y HN 0.027 8.307 8.280 -0.000 0.000 0.588 172 S N 0.770 116.464 115.700 -0.010 0.000 2.593 172 S HA 0.525 4.990 4.470 -0.008 0.000 0.269 172 S C -0.074 174.592 174.600 0.110 0.000 1.334 172 S CA -0.630 57.618 58.200 0.079 0.000 1.015 172 S CB 1.100 64.356 63.200 0.092 0.000 0.912 172 S HN 0.329 8.639 8.310 -0.000 0.000 0.541 173 F N 1.241 121.417 119.950 0.377 0.000 2.390 173 F HA 0.239 4.761 4.527 -0.008 0.000 0.307 173 F C 1.341 177.246 175.800 0.175 0.000 1.227 173 F CA -0.283 57.863 58.000 0.243 0.000 1.179 173 F CB 0.582 39.682 39.000 0.165 0.000 1.280 173 F HN 0.660 8.960 8.300 -0.000 0.000 0.548 174 D N -0.982 119.657 120.400 0.398 0.000 2.563 174 D HA 0.343 4.978 4.640 -0.008 0.000 0.237 174 D C 0.503 176.940 176.300 0.229 0.000 1.282 174 D CA 0.193 54.346 54.000 0.254 0.000 0.816 174 D CB 0.064 41.005 40.800 0.235 0.000 1.066 174 D HN 0.779 9.149 8.370 -0.000 0.000 0.501 175 G N 1.065 109.985 108.800 0.200 0.000 2.698 175 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.233 175 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.233 175 G C -2.545 172.391 174.900 0.060 0.000 1.352 175 G CA -0.817 44.353 45.100 0.116 0.000 0.879 175 G HN 0.225 8.515 8.290 -0.000 0.000 0.567 176 P HA 0.380 4.800 4.420 -0.000 0.000 0.260 176 P C 0.978 178.191 177.300 -0.145 0.000 1.172 176 P CA 2.312 65.362 63.100 -0.083 0.000 0.760 176 P CB 0.298 31.956 31.700 -0.071 0.000 0.773 177 G N 2.914 111.589 108.800 -0.209 0.000 2.584 177 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.229 177 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.229 177 G C 0.279 175.047 174.900 -0.220 0.000 1.320 177 G CA 0.030 44.941 45.100 -0.316 0.000 0.891 177 G HN 0.658 8.948 8.290 -0.000 0.000 0.573 178 H N -1.018 118.060 119.070 0.012 0.000 1.452 178 H HA -0.248 4.303 4.556 -0.008 0.000 0.090 178 H C 1.539 176.907 175.328 0.066 0.000 1.204 178 H CA 1.945 58.021 56.048 0.046 0.000 1.901 178 H CB -1.679 28.123 29.762 0.067 0.000 2.257 178 H HN 1.413 9.694 8.280 -0.000 0.000 0.961 179 S N 1.492 117.354 115.700 0.269 0.000 2.513 179 S HA 0.397 4.862 4.470 -0.008 0.000 0.276 179 S C 1.594 176.297 174.600 0.171 0.000 1.254 179 S CA -0.405 57.949 58.200 0.257 0.000 1.053 179 S CB 0.398 63.827 63.200 0.381 0.000 0.958 179 S HN 0.360 8.670 8.310 -0.000 0.000 0.491 180 L N 3.341 124.635 121.223 0.119 0.000 2.357 180 L HA 0.499 4.835 4.340 -0.008 0.000 0.211 180 L C 0.838 177.804 176.870 0.160 0.000 1.075 180 L CA 0.104 54.961 54.840 0.028 0.000 0.830 180 L CB -0.254 41.760 42.059 -0.074 0.000 0.996 180 L HN 0.700 8.930 8.230 -0.000 0.000 0.467 181 A N -0.740 122.232 122.820 0.254 0.000 2.567 181 A HA 0.564 4.879 4.320 -0.008 0.000 0.291 181 A C -1.486 176.242 177.584 0.239 0.000 1.048 181 A CA -0.652 51.532 52.037 0.245 0.000 0.661 181 A CB 0.900 20.010 19.000 0.184 0.000 1.288 181 A HN 0.332 8.482 8.150 -0.000 0.000 0.424 182 H N -0.855 118.326 119.070 0.186 0.000 2.985 182 H HA 0.907 5.458 4.556 -0.008 0.000 0.360 182 H C -0.700 174.435 175.328 -0.323 0.000 1.221 182 H CA -0.820 55.164 56.048 -0.107 0.000 1.121 182 H CB 1.989 31.605 29.762 -0.242 0.000 1.854 182 H HN 1.773 10.053 8.280 -0.000 0.000 0.551 183 A N 1.558 124.201 122.820 -0.295 0.000 2.540 183 A HA 0.458 4.774 4.320 -0.008 0.000 0.297 183 A C -2.089 175.212 177.584 -0.471 0.000 1.056 183 A CA -0.776 51.065 52.037 -0.327 0.000 0.700 183 A CB 1.115 20.051 19.000 -0.107 0.000 1.280 183 A HN 0.555 8.706 8.150 -0.000 0.000 0.398 184 Y N 1.334 121.516 120.300 -0.196 0.000 2.316 184 Y HA 0.492 5.037 4.550 -0.009 0.000 0.324 184 Y C -2.016 173.867 175.900 -0.028 0.000 1.267 184 Y CA -1.778 56.229 58.100 -0.155 0.000 1.311 184 Y CB 0.591 38.934 38.460 -0.194 0.000 1.267 184 Y HN 0.445 8.725 8.280 -0.000 0.000 0.516 185 P HA 0.127 4.547 4.420 -0.000 0.000 0.274 185 P C -2.619 174.613 177.300 -0.114 0.000 1.246 185 P CA -1.357 61.753 63.100 0.016 0.000 0.795 185 P CB 0.095 31.822 31.700 0.045 0.000 1.006 186 P HA 0.264 4.684 4.420 -0.000 0.000 0.266 186 P C 0.267 176.922 177.300 -1.076 0.000 1.195 186 P CA 1.017 63.456 63.100 -1.102 0.000 0.768 186 P CB 0.121 31.043 31.700 -1.297 0.000 0.838 187 G N 2.503 110.604 108.800 -1.165 0.000 2.352 187 G HA2 0.250 4.206 3.960 -0.008 0.000 0.283 187 G HA3 0.250 4.206 3.960 -0.008 0.000 0.283 187 G C -3.352 171.488 174.900 -0.099 0.000 1.308 187 G CA -0.788 43.911 45.100 -0.669 0.000 0.892 187 G HN 0.318 8.608 8.290 -0.000 0.000 0.504 188 P HA 0.540 4.960 4.420 -0.000 0.000 0.276 188 P C 1.009 178.437 177.300 0.214 0.000 1.252 188 P CA 1.415 64.619 63.100 0.173 0.000 0.802 188 P CB 1.113 32.881 31.700 0.114 0.000 1.035 189 G N 0.607 109.483 108.800 0.128 0.000 2.512 189 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.254 189 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.254 189 G C 0.827 175.718 174.900 -0.016 0.000 1.199 189 G CA 0.075 45.195 45.100 0.033 0.000 0.941 189 G HN 0.552 8.842 8.290 -0.000 0.000 0.569 190 L N -0.039 121.076 121.223 -0.181 0.000 2.197 190 L HA -0.040 4.296 4.340 -0.008 0.000 0.215 190 L C 1.787 178.458 176.870 -0.332 0.000 1.095 190 L CA 1.400 56.029 54.840 -0.353 0.000 0.764 190 L CB -0.481 41.176 42.059 -0.669 0.000 0.897 190 L HN 0.503 8.733 8.230 -0.000 0.000 0.436 191 Y N -0.552 119.644 120.300 -0.173 0.000 2.788 191 Y HA 0.051 4.598 4.550 -0.005 0.000 0.341 191 Y C 1.648 177.595 175.900 0.079 0.000 1.258 191 Y CA 0.761 58.813 58.100 -0.080 0.000 1.503 191 Y CB 0.302 38.678 38.460 -0.141 0.000 1.325 191 Y HN 0.310 8.590 8.280 -0.000 0.000 0.614 192 G N 1.242 110.246 108.800 0.341 0.000 2.302 192 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.263 192 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.263 192 G C -0.088 174.984 174.900 0.287 0.000 0.995 192 G CA 0.378 45.753 45.100 0.458 0.000 0.622 192 G HN 0.608 8.898 8.290 -0.000 0.000 0.538 193 D N 0.145 120.664 120.400 0.199 0.000 2.357 193 D HA 0.591 5.226 4.640 -0.008 0.000 0.242 193 D C 0.740 177.027 176.300 -0.023 0.000 1.153 193 D CA 0.315 54.368 54.000 0.089 0.000 0.918 193 D CB 0.946 41.784 40.800 0.064 0.000 1.181 193 D HN 0.362 8.732 8.370 -0.000 0.000 0.435 194 I N 0.434 120.914 120.570 -0.150 0.000 2.534 194 I HA 0.213 4.379 4.170 -0.008 0.000 0.288 194 I C -0.647 175.255 176.117 -0.359 0.000 1.077 194 I CA -0.624 60.481 61.300 -0.326 0.000 1.051 194 I CB 1.715 39.497 38.000 -0.363 0.000 1.234 194 I HN 0.229 8.439 8.210 -0.000 0.000 0.425 195 H N 5.311 124.207 119.070 -0.291 0.000 2.524 195 H HA 0.560 5.112 4.556 -0.007 0.000 0.353 195 H C -1.392 173.624 175.328 -0.520 0.000 1.136 195 H CA -0.802 55.049 56.048 -0.327 0.000 1.193 195 H CB 2.023 31.795 29.762 0.016 0.000 1.558 195 H HN 0.285 8.565 8.280 -0.000 0.000 0.515 196 F N 1.004 120.822 119.950 -0.220 0.000 2.444 196 F HA 0.104 4.626 4.527 -0.007 0.000 0.342 196 F C 0.349 175.921 175.800 -0.381 0.000 1.121 196 F CA -1.086 56.690 58.000 -0.373 0.000 0.997 196 F CB 1.213 39.634 39.000 -0.965 0.000 1.130 196 F HN 0.532 8.832 8.300 -0.000 0.000 0.454 197 D N 2.308 122.442 120.400 -0.443 0.000 2.363 197 D HA -0.035 4.600 4.640 -0.008 0.000 0.263 197 D C 0.452 176.790 176.300 0.063 0.000 1.258 197 D CA 0.455 53.934 54.000 -0.868 0.000 0.907 197 D CB 0.506 40.630 40.800 -1.126 0.000 1.107 197 D HN 0.456 8.826 8.370 -0.000 0.000 0.495 198 D N 2.322 122.785 120.400 0.106 0.000 2.319 198 D HA -0.022 4.613 4.640 -0.008 0.000 0.230 198 D C 0.274 176.635 176.300 0.100 0.000 1.094 198 D CA -0.020 54.167 54.000 0.311 0.000 0.856 198 D CB 0.278 41.248 40.800 0.283 0.000 0.915 198 D HN 0.316 8.686 8.370 -0.000 0.000 0.517 199 D N 0.119 120.515 120.400 -0.006 0.000 2.349 199 D HA -0.006 4.630 4.640 -0.008 0.000 0.224 199 D C 0.219 176.430 176.300 -0.149 0.000 1.029 199 D CA 0.440 54.411 54.000 -0.048 0.000 0.879 199 D CB 0.340 41.129 40.800 -0.019 0.000 0.906 199 D HN 0.255 8.625 8.370 -0.000 0.000 0.528 200 E N 0.519 120.559 120.200 -0.266 0.000 2.250 200 E HA 0.205 4.550 4.350 -0.008 0.000 0.269 200 E C 0.242 176.487 176.600 -0.592 0.000 1.018 200 E CA -0.683 55.386 56.400 -0.552 0.000 0.873 200 E CB 1.296 30.399 29.700 -0.995 0.000 1.134 200 E HN -0.237 8.123 8.360 -0.000 0.000 0.403 201 K N 1.997 122.085 120.400 -0.519 0.000 2.267 201 K HA 0.156 4.472 4.320 -0.008 0.000 0.282 201 K C -1.215 175.146 176.600 -0.398 0.000 1.078 201 K CA -0.455 55.628 56.287 -0.339 0.000 0.903 201 K CB -0.029 32.361 32.500 -0.183 0.000 1.111 201 K HN 0.422 8.672 8.250 -0.000 0.000 0.475 202 W N 3.434 124.689 121.300 -0.075 0.000 2.335 202 W HA 0.173 4.828 4.660 -0.008 0.000 0.306 202 W C 0.617 177.104 176.519 -0.054 0.000 1.216 202 W CA -0.318 56.983 57.345 -0.073 0.000 1.237 202 W CB 1.016 30.428 29.460 -0.079 0.000 1.243 202 W HN 0.468 8.648 8.180 -0.000 0.000 0.493 203 T N -1.287 113.375 114.554 0.179 0.000 2.916 203 T HA 0.261 4.607 4.350 -0.008 0.000 0.292 203 T C 0.525 175.300 174.700 0.125 0.000 1.055 203 T CA -0.912 61.252 62.100 0.108 0.000 1.009 203 T CB 1.978 70.879 68.868 0.056 0.000 1.118 203 T HN 0.620 8.860 8.240 -0.000 0.000 0.497 204 E N 0.343 120.591 120.200 0.080 0.000 2.489 204 E HA 0.084 4.429 4.350 -0.008 0.000 0.193 204 E C 0.053 176.689 176.600 0.059 0.000 1.057 204 E CA 0.055 56.495 56.400 0.068 0.000 0.866 204 E CB 0.047 29.768 29.700 0.035 0.000 0.916 204 E HN 0.730 9.090 8.360 -0.000 0.000 0.500 205 D N 0.123 120.560 120.400 0.063 0.000 2.808 205 D HA 0.294 4.930 4.640 -0.008 0.000 0.249 205 D C 0.047 176.396 176.300 0.083 0.000 1.151 205 D CA -0.468 53.568 54.000 0.060 0.000 1.089 205 D CB 0.038 40.857 40.800 0.032 0.000 1.295 205 D HN -0.035 8.335 8.370 -0.000 0.000 0.631 206 A N -0.497 122.361 122.820 0.063 0.000 2.476 206 A HA 0.307 4.622 4.320 -0.008 0.000 0.263 206 A C 1.232 178.848 177.584 0.052 0.000 1.342 206 A CA 0.388 52.468 52.037 0.071 0.000 0.926 206 A CB -1.037 17.984 19.000 0.035 0.000 1.019 206 A HN 0.443 8.593 8.150 -0.000 0.000 0.515 207 S N -1.522 114.200 115.700 0.037 0.000 2.446 207 S HA 0.322 4.788 4.470 -0.008 0.000 0.225 207 S C 1.158 175.756 174.600 -0.004 0.000 1.016 207 S CA 0.615 58.823 58.200 0.013 0.000 0.943 207 S CB 0.059 63.263 63.200 0.006 0.000 0.786 207 S HN 0.670 8.980 8.310 -0.000 0.000 0.508 208 G N 0.625 109.419 108.800 -0.009 0.000 3.291 208 G HA2 0.504 4.459 3.960 -0.008 0.000 0.173 208 G HA3 0.504 4.459 3.960 -0.008 0.000 0.173 208 G C -1.146 173.720 174.900 -0.057 0.000 1.099 208 G CA -0.486 44.572 45.100 -0.070 0.000 0.794 208 G HN 0.177 8.467 8.290 -0.000 0.000 0.651 209 T N 1.217 115.622 114.554 -0.248 0.000 2.761 209 T HA 0.250 4.595 4.350 -0.008 0.000 0.296 209 T C 0.186 174.877 174.700 -0.015 0.000 0.934 209 T CA -0.035 61.858 62.100 -0.345 0.000 1.091 209 T CB 0.609 68.911 68.868 -0.943 0.000 0.896 209 T HN 0.434 8.674 8.240 -0.000 0.000 0.515 210 N N 3.154 122.014 118.700 0.267 0.000 2.400 210 N HA 0.061 4.796 4.740 -0.008 0.000 0.267 210 N C 1.190 176.913 175.510 0.354 0.000 1.208 210 N CA -0.364 52.872 53.050 0.311 0.000 0.951 210 N CB 0.220 38.900 38.487 0.322 0.000 1.227 210 N HN 0.462 8.842 8.380 -0.000 0.000 0.488 211 L N 5.603 127.058 121.223 0.386 0.000 2.043 211 L HA -0.112 4.224 4.340 -0.008 0.000 0.212 211 L C 1.632 178.548 176.870 0.077 0.000 1.075 211 L CA 1.767 56.733 54.840 0.210 0.000 0.752 211 L CB -0.984 41.071 42.059 -0.007 0.000 0.891 211 L HN 0.714 8.944 8.230 -0.000 0.000 0.432 212 F N 0.445 120.399 119.950 0.006 0.000 2.043 212 F HA -0.289 4.234 4.527 -0.007 0.000 0.297 212 F C 2.188 177.955 175.800 -0.056 0.000 1.121 212 F CA 2.376 60.343 58.000 -0.054 0.000 1.199 212 F CB -0.891 38.060 39.000 -0.081 0.000 0.968 212 F HN 0.188 8.488 8.300 -0.000 0.000 0.478 213 L N -0.141 120.883 121.223 -0.331 0.000 2.275 213 L HA -0.026 4.310 4.340 -0.008 0.000 0.215 213 L C 1.673 178.477 176.870 -0.109 0.000 1.119 213 L CA 1.365 55.932 54.840 -0.454 0.000 0.790 213 L CB -0.761 41.177 42.059 -0.202 0.000 0.919 213 L HN 0.106 8.336 8.230 -0.000 0.000 0.443 214 V N 0.338 120.306 119.914 0.091 0.000 2.407 214 V HA -0.096 4.019 4.120 -0.008 0.000 0.245 214 V C 2.964 179.194 176.094 0.225 0.000 1.041 214 V CA 1.327 63.758 62.300 0.218 0.000 1.040 214 V CB -1.041 31.020 31.823 0.397 0.000 0.671 214 V HN 0.597 8.787 8.190 -0.000 0.000 0.455 215 A N 0.651 123.559 122.820 0.147 0.000 1.869 215 A HA -0.273 4.043 4.320 -0.008 0.000 0.218 215 A C 2.473 180.074 177.584 0.029 0.000 1.203 215 A CA 2.731 54.857 52.037 0.149 0.000 0.638 215 A CB -1.133 17.889 19.000 0.037 0.000 0.831 215 A HN 0.607 8.757 8.150 -0.000 0.000 0.450 216 A N -1.140 121.549 122.820 -0.218 0.000 1.927 216 A HA -0.283 4.032 4.320 -0.008 0.000 0.220 216 A C 2.070 179.792 177.584 0.230 0.000 1.185 216 A CA 2.400 54.320 52.037 -0.195 0.000 0.639 216 A CB -0.989 17.556 19.000 -0.759 0.000 0.820 216 A HN 0.902 9.052 8.150 -0.000 0.000 0.451 217 H N -1.222 117.886 119.070 0.064 0.000 2.403 217 H HA -0.024 4.528 4.556 -0.007 0.000 0.298 217 H C 1.936 177.299 175.328 0.058 0.000 1.059 217 H CA 1.220 57.341 56.048 0.122 0.000 1.363 217 H CB 0.100 29.927 29.762 0.109 0.000 1.410 217 H HN 0.342 8.622 8.280 -0.000 0.000 0.528 218 E N 0.840 121.221 120.200 0.302 0.000 2.110 218 E HA -0.145 4.201 4.350 -0.008 0.000 0.193 218 E C 2.436 179.059 176.600 0.039 0.000 0.988 218 E CA 0.686 57.194 56.400 0.180 0.000 0.804 218 E CB -0.294 29.439 29.700 0.055 0.000 0.745 218 E HN 0.546 8.906 8.360 -0.000 0.000 0.458 219 L N 0.196 121.445 121.223 0.043 0.000 2.046 219 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 219 L C 2.416 179.090 176.870 -0.327 0.000 1.077 219 L CA 1.283 56.083 54.840 -0.067 0.000 0.747 219 L CB -0.753 41.343 42.059 0.062 0.000 0.896 219 L HN 0.215 8.445 8.230 -0.000 0.000 0.432 220 G N -1.125 107.432 108.800 -0.406 0.000 2.513 220 G HA2 -0.332 3.623 3.960 -0.008 0.000 0.219 220 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.219 220 G C 1.392 176.011 174.900 -0.469 0.000 1.160 220 G CA 0.920 45.586 45.100 -0.723 0.000 0.767 220 G HN 0.357 8.647 8.290 -0.000 0.000 0.571 221 H N 0.797 119.694 119.070 -0.288 0.000 2.326 221 H HA -0.073 4.478 4.556 -0.009 0.000 0.301 221 H C 3.068 178.275 175.328 -0.202 0.000 1.081 221 H CA 1.627 57.519 56.048 -0.259 0.000 1.334 221 H CB -0.606 29.055 29.762 -0.169 0.000 1.385 221 H HN 0.505 8.785 8.280 -0.000 0.000 0.504 222 S N 0.464 116.180 115.700 0.027 0.000 2.419 222 S HA -0.088 4.377 4.470 -0.008 0.000 0.235 222 S C 2.057 176.762 174.600 0.176 0.000 1.019 222 S CA 0.936 59.199 58.200 0.105 0.000 0.982 222 S CB -0.563 62.711 63.200 0.123 0.000 0.789 222 S HN 0.341 8.651 8.310 -0.000 0.000 0.490 223 L N 0.385 121.619 121.223 0.018 0.000 2.558 223 L HA 0.351 4.686 4.340 -0.008 0.000 0.225 223 L C 1.877 178.751 176.870 0.006 0.000 1.128 223 L CA 0.454 55.356 54.840 0.103 0.000 0.868 223 L CB -0.245 41.753 42.059 -0.101 0.000 1.006 223 L HN 0.652 8.882 8.230 -0.000 0.000 0.454 224 G N -0.346 108.329 108.800 -0.208 0.000 2.205 224 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.180 224 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.180 224 G C 0.112 174.582 174.900 -0.716 0.000 1.004 224 G CA -0.647 44.218 45.100 -0.392 0.000 0.670 224 G HN 0.066 8.356 8.290 -0.000 0.000 0.496 225 L N 0.551 121.423 121.223 -0.586 0.000 2.418 225 L HA 0.681 5.017 4.340 -0.008 0.000 0.265 225 L C 0.607 177.089 176.870 -0.647 0.000 1.143 225 L CA -0.268 54.230 54.840 -0.571 0.000 0.809 225 L CB 0.531 42.340 42.059 -0.415 0.000 1.124 225 L HN 0.057 8.287 8.230 -0.000 0.000 0.456 226 F N -0.864 119.082 119.950 -0.008 0.000 2.631 226 F HA 0.410 4.930 4.527 -0.011 0.000 0.350 226 F C 0.665 176.527 175.800 0.104 0.000 1.080 226 F CA -0.818 57.218 58.000 0.059 0.000 1.026 226 F CB 0.465 39.485 39.000 0.034 0.000 1.347 226 F HN 0.346 8.646 8.300 -0.000 0.000 0.501 227 H N -0.674 118.603 119.070 0.346 0.000 2.836 227 H HA 0.317 4.868 4.556 -0.008 0.000 0.368 227 H C -0.310 175.108 175.328 0.150 0.000 1.164 227 H CA 0.007 56.167 56.048 0.188 0.000 1.425 227 H CB 1.035 30.900 29.762 0.172 0.000 1.414 227 H HN 0.442 8.722 8.280 -0.000 0.000 0.614 228 S N 0.340 116.187 115.700 0.245 0.000 2.566 228 S HA 0.476 4.941 4.470 -0.008 0.000 0.298 228 S C 0.679 175.428 174.600 0.249 0.000 1.083 228 S CA -0.208 58.126 58.200 0.224 0.000 0.978 228 S CB 1.644 64.982 63.200 0.230 0.000 1.073 228 S HN 0.734 9.044 8.310 -0.000 0.000 0.491 229 A N 2.979 125.938 122.820 0.232 0.000 2.067 229 A HA 0.161 4.476 4.320 -0.008 0.000 0.217 229 A C 1.066 178.826 177.584 0.293 0.000 1.156 229 A CA 0.286 52.481 52.037 0.263 0.000 0.683 229 A CB -0.805 18.291 19.000 0.160 0.000 0.808 229 A HN 0.876 9.026 8.150 -0.000 0.000 0.455 230 N N -0.176 118.655 118.700 0.218 0.000 2.415 230 N HA 0.059 4.795 4.740 -0.008 0.000 0.248 230 N C 1.087 176.581 175.510 -0.026 0.000 1.271 230 N CA 0.828 53.932 53.050 0.090 0.000 0.913 230 N CB 0.674 39.207 38.487 0.076 0.000 1.129 230 N HN 0.281 8.661 8.380 -0.000 0.000 0.444 231 T N -1.207 113.174 114.554 -0.288 0.000 3.023 231 T HA 0.061 4.406 4.350 -0.008 0.000 0.249 231 T C 1.427 175.980 174.700 -0.245 0.000 1.050 231 T CA 0.139 61.855 62.100 -0.640 0.000 1.088 231 T CB 0.024 68.531 68.868 -0.601 0.000 0.946 231 T HN 0.432 8.672 8.240 -0.000 0.000 0.480 232 E N 2.358 122.492 120.200 -0.111 0.000 2.150 232 E HA 0.285 4.631 4.350 -0.008 0.000 0.193 232 E C 1.012 177.626 176.600 0.023 0.000 0.985 232 E CA 0.531 56.907 56.400 -0.041 0.000 0.814 232 E CB -0.568 29.110 29.700 -0.036 0.000 0.752 232 E HN 0.747 9.107 8.360 -0.000 0.000 0.466 233 A N 0.305 123.166 122.820 0.068 0.000 2.462 233 A HA 0.082 4.397 4.320 -0.008 0.000 0.243 233 A C 1.162 178.875 177.584 0.214 0.000 1.076 233 A CA -0.180 51.939 52.037 0.136 0.000 0.773 233 A CB 0.144 19.242 19.000 0.163 0.000 1.010 233 A HN 0.329 8.479 8.150 -0.000 0.000 0.493 234 L N 2.256 123.624 121.223 0.241 0.000 2.043 234 L HA -0.174 4.161 4.340 -0.008 0.000 0.212 234 L C 1.891 178.983 176.870 0.370 0.000 1.075 234 L CA 2.112 57.147 54.840 0.326 0.000 0.752 234 L CB -0.447 41.825 42.059 0.355 0.000 0.891 234 L HN 0.706 8.936 8.230 -0.000 0.000 0.432 235 M N -1.677 118.079 119.600 0.261 0.000 2.618 235 M HA -0.013 4.462 4.480 -0.008 0.000 0.240 235 M C 0.291 176.758 176.300 0.278 0.000 1.123 235 M CA -0.200 55.191 55.300 0.151 0.000 1.060 235 M CB -1.506 31.108 32.600 0.025 0.000 1.535 235 M HN 0.184 8.474 8.290 -0.000 0.000 0.507 236 Y N 4.436 124.836 120.300 0.166 0.000 2.810 236 Y HA -0.036 4.509 4.550 -0.008 0.000 0.332 236 Y C -1.198 174.711 175.900 0.014 0.000 1.243 236 Y CA -0.692 57.458 58.100 0.083 0.000 1.537 236 Y CB 0.608 39.109 38.460 0.069 0.000 1.265 236 Y HN 0.089 8.369 8.280 -0.000 0.000 0.572 237 P HA 0.035 4.455 4.420 -0.000 0.000 0.256 237 P C -0.894 176.209 177.300 -0.328 0.000 1.335 237 P CA 0.898 63.545 63.100 -0.755 0.000 0.808 237 P CB 0.006 31.101 31.700 -1.008 0.000 1.305 238 L N -0.447 120.711 121.223 -0.108 0.000 2.385 238 L HA 0.411 4.746 4.340 -0.008 0.000 0.273 238 L C -0.270 176.703 176.870 0.173 0.000 0.990 238 L CA -1.343 53.546 54.840 0.082 0.000 0.821 238 L CB 2.202 44.379 42.059 0.197 0.000 1.279 238 L HN -0.117 8.113 8.230 -0.000 0.000 0.412 239 Y N 2.369 122.676 120.300 0.012 0.000 2.346 239 Y HA 0.064 4.609 4.550 -0.008 0.000 0.330 239 Y C 1.293 177.213 175.900 0.033 0.000 1.178 239 Y CA 0.245 58.354 58.100 0.015 0.000 1.331 239 Y CB 0.939 39.388 38.460 -0.019 0.000 1.253 239 Y HN 0.574 8.854 8.280 -0.000 0.000 0.529 240 N N 1.899 120.424 118.700 -0.293 0.000 2.412 240 N HA -0.035 4.700 4.740 -0.008 0.000 0.184 240 N C -0.089 175.057 175.510 -0.606 0.000 1.101 240 N CA 0.945 53.411 53.050 -0.974 0.000 0.881 240 N CB 0.030 38.161 38.487 -0.592 0.000 0.969 240 N HN 0.751 9.131 8.380 -0.000 0.000 0.459 246 A N 2.456 125.345 122.820 0.114 0.000 3.052 246 A HA 0.495 4.811 4.320 -0.008 0.000 0.266 246 A C 0.317 177.934 177.584 0.055 0.000 1.855 246 A CA 0.505 52.611 52.037 0.117 0.000 1.473 246 A CB -0.425 18.622 19.000 0.078 0.000 1.038 246 A HN 0.718 8.868 8.150 -0.000 0.000 0.619 247 Q N -0.102 119.770 119.800 0.120 0.000 3.234 247 Q HA 0.336 4.672 4.340 -0.008 0.000 0.175 247 Q C -1.844 174.269 176.000 0.190 0.000 0.978 247 Q CA -0.265 55.585 55.803 0.078 0.000 1.231 247 Q CB -0.249 28.492 28.738 0.005 0.000 1.790 247 Q HN 0.958 9.228 8.270 -0.000 0.000 0.598 248 F N 3.018 122.971 119.950 0.005 0.000 2.641 248 F HA 0.840 5.362 4.527 -0.008 0.000 0.308 248 F C -1.620 174.196 175.800 0.027 0.000 1.105 248 F CA -0.507 57.528 58.000 0.058 0.000 0.964 248 F CB 1.555 40.675 39.000 0.200 0.000 1.294 248 F HN 0.462 8.762 8.300 -0.000 0.000 0.442 249 R N 5.271 125.253 120.500 -0.864 0.000 2.532 249 R HA 0.483 4.818 4.340 -0.008 0.000 0.297 249 R C -1.233 174.317 176.300 -1.250 0.000 0.984 249 R CA -1.083 54.526 56.100 -0.818 0.000 0.884 249 R CB 2.316 32.401 30.300 -0.360 0.000 1.182 249 R HN 0.779 9.049 8.270 -0.000 0.000 0.442 250 L N 2.390 123.033 121.223 -0.967 0.000 2.514 250 L HA -0.027 4.308 4.340 -0.008 0.000 0.280 250 L C 1.077 177.765 176.870 -0.303 0.000 1.223 250 L CA 0.558 55.076 54.840 -0.537 0.000 0.864 250 L CB 0.791 42.682 42.059 -0.280 0.000 1.118 250 L HN 0.758 8.988 8.230 -0.000 0.000 0.494 251 S N 2.482 118.089 115.700 -0.155 0.000 2.626 251 S HA 0.028 4.494 4.470 -0.008 0.000 0.257 251 S C 0.634 175.220 174.600 -0.023 0.000 1.288 251 S CA -0.057 58.099 58.200 -0.074 0.000 0.980 251 S CB 1.261 64.454 63.200 -0.012 0.000 0.975 251 S HN 0.745 9.055 8.310 -0.000 0.000 0.577 252 Q N -0.269 119.530 119.800 -0.002 0.000 2.123 252 Q HA -0.011 4.325 4.340 -0.008 0.000 0.196 252 Q C 1.613 177.644 176.000 0.052 0.000 0.958 252 Q CA 1.526 57.341 55.803 0.020 0.000 0.841 252 Q CB -0.257 28.489 28.738 0.013 0.000 0.915 252 Q HN 0.945 9.215 8.270 -0.000 0.000 0.455 253 D N 0.029 120.463 120.400 0.057 0.000 2.178 253 D HA -0.193 4.442 4.640 -0.008 0.000 0.202 253 D C 1.091 177.456 176.300 0.108 0.000 0.974 253 D CA 1.397 55.444 54.000 0.077 0.000 0.841 253 D CB 0.007 40.853 40.800 0.076 0.000 0.953 253 D HN 0.199 8.569 8.370 -0.000 0.000 0.478 254 D N -0.168 120.312 120.400 0.133 0.000 2.103 254 D HA -0.102 4.533 4.640 -0.008 0.000 0.199 254 D C 2.316 178.756 176.300 0.234 0.000 0.978 254 D CA 0.721 54.850 54.000 0.214 0.000 0.829 254 D CB -0.163 40.803 40.800 0.276 0.000 0.981 254 D HN 0.175 8.545 8.370 -0.000 0.000 0.464 255 V N 2.190 122.205 119.914 0.169 0.000 2.255 255 V HA -0.254 3.861 4.120 -0.008 0.000 0.247 255 V C 2.129 178.310 176.094 0.144 0.000 1.051 255 V CA 1.593 63.991 62.300 0.163 0.000 1.018 255 V CB -0.516 31.359 31.823 0.087 0.000 0.641 255 V HN 0.133 8.323 8.190 -0.000 0.000 0.445 256 N N 0.754 119.516 118.700 0.103 0.000 2.104 256 N HA -0.141 4.595 4.740 -0.008 0.000 0.190 256 N C 1.841 177.402 175.510 0.084 0.000 1.024 256 N CA 1.720 54.819 53.050 0.083 0.000 0.853 256 N CB -0.850 37.675 38.487 0.063 0.000 1.008 256 N HN 0.538 8.918 8.380 -0.000 0.000 0.424 257 G N 1.664 110.520 108.800 0.094 0.000 2.433 257 G HA2 -0.176 3.780 3.960 -0.008 0.000 0.216 257 G HA3 -0.176 3.780 3.960 -0.008 0.000 0.216 257 G C 1.492 176.421 174.900 0.049 0.000 1.186 257 G CA 0.214 45.355 45.100 0.069 0.000 0.779 257 G HN 0.243 8.533 8.290 -0.000 0.000 0.543 258 I N 0.584 121.207 120.570 0.088 0.000 2.252 258 I HA -0.111 4.055 4.170 -0.008 0.000 0.245 258 I C 2.695 178.907 176.117 0.158 0.000 1.102 258 I CA 1.207 62.564 61.300 0.095 0.000 1.385 258 I CB -0.423 37.626 38.000 0.081 0.000 1.064 258 I HN 0.306 8.516 8.210 -0.000 0.000 0.414 259 Q N -0.156 119.735 119.800 0.152 0.000 2.291 259 Q HA -0.177 4.159 4.340 -0.008 0.000 0.206 259 Q C 2.151 178.196 176.000 0.076 0.000 0.976 259 Q CA 1.736 57.621 55.803 0.137 0.000 0.875 259 Q CB -0.089 28.718 28.738 0.116 0.000 0.927 259 Q HN 0.555 8.825 8.270 -0.000 0.000 0.450 260 S N -0.189 115.535 115.700 0.040 0.000 2.489 260 S HA -0.004 4.462 4.470 -0.008 0.000 0.228 260 S C 1.769 176.325 174.600 -0.073 0.000 0.995 260 S CA 0.293 58.491 58.200 -0.003 0.000 0.934 260 S CB 0.002 63.205 63.200 0.004 0.000 0.771 260 S HN 0.293 8.603 8.310 -0.000 0.000 0.522 261 L N -1.257 119.891 121.223 -0.124 0.000 2.168 261 L HA 0.222 4.558 4.340 -0.008 0.000 0.203 261 L C 1.323 177.860 176.870 -0.555 0.000 1.078 261 L CA 0.923 55.526 54.840 -0.393 0.000 0.780 261 L CB -0.146 41.604 42.059 -0.515 0.000 0.939 261 L HN 0.356 8.586 8.230 -0.000 0.000 0.451 262 Y N -0.619 119.686 120.300 0.009 0.000 2.588 262 Y HA 0.443 4.992 4.550 -0.002 0.000 0.247 262 Y C 1.154 177.070 175.900 0.026 0.000 1.157 262 Y CA 0.023 58.135 58.100 0.019 0.000 1.215 262 Y CB 0.474 38.950 38.460 0.027 0.000 1.245 262 Y HN 0.154 8.434 8.280 -0.000 0.000 0.534 263 G N 0.000 108.874 108.800 0.123 0.000 5.446 263 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 263 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 263 G CA 0.000 45.161 45.100 0.101 0.000 0.502 263 G HN 0.000 8.290 8.290 -0.000 0.000 0.925