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 2bct_1_A DATA FIRST_RESID 150 DATA SEQUENCE TRAIPELTKL LNDEDQVVVN KAAVMVHQLS KKEASRHAIM RSPQMVSAIV DATA SEQUENCE RTMQNTNDVE TARCTAGTLH NLSHHREGLL AIFKSGGIPA LVKMLGSPVD DATA SEQUENCE SVLFYAITTL HNLLLHQEGA KMAVRLAGGL QKMVALLNKT NVKFLAITTD DATA SEQUENCE CLQILAYGNQ ESKLIILASG GPQALVNIMR TYTYEKLLWT TSRVLKVLSV DATA SEQUENCE CSSNKPAIVE AGGMQALGLH LTDPSQRLVQ NCLWTLRNLS DAATKQEGME DATA SEQUENCE GLLGTLVQLL GSDDINVVTC AAGILSNLTC NNYKNKMMVC QVGGIEALVR DATA SEQUENCE TVLRAGDRED ITEPAICALR HLTSRHQEAE MAQNAVRLHY GLPVVVKLLH DATA SEQUENCE PPSHWPLIKA TVGLIRNLAL CPANHAPLRE QGAIPRLVQL LVRAHQDTQR DATA SEQUENCE XXXXXXXXXX XXXXVRMEEI VEGCTGALHI LARDVHNRIV IRGLNTIPLF DATA SEQUENCE VQLLYSPIEN IQRVAAGVLC ELAQDKEAAE AIEAEGATAP LTELLHSRNE DATA SEQUENCE GVATYAAAVL FRMSED 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 150 T HA 0.000 nan 4.350 nan 0.000 0.228 150 T C 0.000 174.701 174.700 0.001 0.000 1.109 150 T CA 0.000 62.101 62.100 0.002 0.000 1.349 150 T CB 0.000 68.869 68.868 0.002 0.000 0.612 151 R N 1.761 122.261 120.500 0.001 0.000 2.057 151 R HA 0.212 4.552 4.340 -0.000 0.000 0.229 151 R C 2.206 178.507 176.300 0.000 0.000 1.136 151 R CA 1.648 57.748 56.100 0.000 0.000 0.952 151 R CB -0.340 29.960 30.300 -0.000 0.000 0.848 151 R HN 0.289 nan 8.270 nan 0.000 0.430 152 A N 1.081 123.901 122.820 0.000 0.000 2.252 152 A HA 0.046 4.366 4.320 -0.000 0.000 0.207 152 A C 1.676 179.261 177.584 0.001 0.000 1.194 152 A CA 0.262 52.300 52.037 0.001 0.000 0.809 152 A CB -0.256 18.745 19.000 0.001 0.000 0.814 152 A HN 0.252 nan 8.150 nan 0.000 0.482 153 I N 1.065 121.636 120.570 0.001 0.000 2.141 153 I HA -0.087 4.083 4.170 -0.000 0.000 0.236 153 I C -0.223 175.894 176.117 0.000 0.000 1.071 153 I CA 0.926 62.226 61.300 0.000 0.000 1.345 153 I CB -2.475 35.525 38.000 0.000 0.000 1.066 153 I HN 0.181 nan 8.210 nan 0.000 0.406 154 P HA -0.187 nan 4.420 nan 0.000 0.216 154 P C 1.429 178.729 177.300 0.000 0.000 1.153 154 P CA 1.601 64.701 63.100 -0.000 0.000 0.858 154 P CB -0.017 31.683 31.700 -0.000 0.000 0.789 155 E N 0.139 120.339 120.200 0.000 0.000 2.038 155 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 155 E C 2.401 179.002 176.600 0.001 0.000 1.000 155 E CA 0.847 57.248 56.400 0.001 0.000 0.803 155 E CB -1.056 28.645 29.700 0.001 0.000 0.750 155 E HN 0.294 nan 8.360 nan 0.000 0.448 156 L N 0.771 121.995 121.223 0.002 0.000 1.990 156 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 156 L C 2.563 179.434 176.870 0.002 0.000 1.072 156 L CA 1.744 56.586 54.840 0.003 0.000 0.755 156 L CB -0.823 41.238 42.059 0.003 0.000 0.889 156 L HN 0.181 nan 8.230 nan 0.000 0.432 157 T N -0.429 114.126 114.554 0.001 0.000 2.714 157 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 157 T C 1.831 176.531 174.700 0.001 0.000 1.036 157 T CA 1.659 63.759 62.100 0.000 0.000 1.148 157 T CB -0.168 68.700 68.868 -0.001 0.000 0.856 157 T HN 0.343 nan 8.240 nan 0.000 0.462 158 K N 0.437 120.837 120.400 0.001 0.000 2.057 158 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 158 K C 2.294 178.895 176.600 0.001 0.000 1.050 158 K CA 0.856 57.143 56.287 0.001 0.000 0.935 158 K CB -0.297 32.203 32.500 0.000 0.000 0.715 158 K HN 0.287 nan 8.250 nan 0.000 0.439 159 L N 0.947 122.171 121.223 0.002 0.000 2.083 159 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 159 L C 2.283 179.155 176.870 0.003 0.000 1.083 159 L CA 1.057 55.899 54.840 0.003 0.000 0.752 159 L CB -0.340 41.721 42.059 0.004 0.000 0.899 159 L HN 0.172 nan 8.230 nan 0.000 0.433 160 L N -0.410 120.815 121.223 0.003 0.000 2.141 160 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 160 L C 1.635 178.506 176.870 0.001 0.000 1.094 160 L CA 0.824 55.665 54.840 0.002 0.000 0.763 160 L CB -0.337 41.723 42.059 0.002 0.000 0.908 160 L HN 0.372 nan 8.230 nan 0.000 0.437 161 N N -0.510 118.190 118.700 0.001 0.000 2.314 161 N HA -0.031 4.709 4.740 -0.000 0.000 0.200 161 N C 0.276 175.787 175.510 0.001 0.000 1.135 161 N CA 0.139 53.189 53.050 0.001 0.000 0.835 161 N CB -0.027 38.460 38.487 0.000 0.000 0.989 161 N HN 0.326 nan 8.380 nan 0.000 0.478 162 D N 1.234 121.635 120.400 0.001 0.000 2.362 162 D HA -0.084 4.556 4.640 -0.000 0.000 0.238 162 D C 0.958 177.259 176.300 0.001 0.000 1.212 162 D CA 0.228 54.228 54.000 0.001 0.000 0.902 162 D CB 1.501 42.302 40.800 0.002 0.000 1.180 162 D HN 0.162 nan 8.370 nan 0.000 0.445 163 E N 0.548 120.749 120.200 0.001 0.000 2.076 163 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 163 E C -0.290 176.311 176.600 0.001 0.000 0.979 163 E CA 0.494 56.894 56.400 0.001 0.000 0.807 163 E CB 0.261 29.962 29.700 0.001 0.000 0.761 163 E HN 0.426 nan 8.360 nan 0.000 0.454 164 D N 1.015 121.416 120.400 0.001 0.000 2.177 164 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 164 D C 0.829 177.130 176.300 0.001 0.000 1.063 164 D CA -0.259 53.741 54.000 0.001 0.000 0.867 164 D CB 1.780 42.581 40.800 0.001 0.000 1.168 164 D HN 0.119 nan 8.370 nan 0.000 0.445 165 Q N 1.076 120.876 119.800 0.001 0.000 2.152 165 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 165 Q C 2.148 178.149 176.000 0.002 0.000 0.985 165 Q CA 1.089 56.893 55.803 0.001 0.000 0.863 165 Q CB -0.218 28.520 28.738 0.000 0.000 0.904 165 Q HN 0.414 nan 8.270 nan 0.000 0.422 166 V N 0.450 120.365 119.914 0.002 0.000 2.231 166 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 166 V C 2.523 178.620 176.094 0.004 0.000 1.054 166 V CA 2.025 64.327 62.300 0.003 0.000 1.015 166 V CB -1.006 30.818 31.823 0.002 0.000 0.638 166 V HN 0.122 nan 8.190 nan 0.000 0.444 167 V N -0.557 119.359 119.914 0.003 0.000 2.515 167 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 167 V C 2.373 178.470 176.094 0.004 0.000 1.058 167 V CA 1.568 63.871 62.300 0.004 0.000 1.064 167 V CB -0.437 31.387 31.823 0.003 0.000 0.675 167 V HN 0.393 nan 8.190 nan 0.000 0.461 168 V N 0.589 120.505 119.914 0.004 0.000 2.244 168 V HA -0.322 3.798 4.120 -0.000 0.000 0.244 168 V C 2.303 178.401 176.094 0.006 0.000 1.042 168 V CA 2.527 64.830 62.300 0.004 0.000 1.006 168 V CB -0.998 30.827 31.823 0.002 0.000 0.641 168 V HN 0.727 nan 8.190 nan 0.000 0.446 169 N N -0.006 118.698 118.700 0.006 0.000 2.073 169 N HA -0.327 4.413 4.740 -0.000 0.000 0.199 169 N C 1.952 177.470 175.510 0.013 0.000 1.023 169 N CA 1.812 54.867 53.050 0.009 0.000 0.880 169 N CB -0.053 38.439 38.487 0.008 0.000 1.052 169 N HN 0.334 nan 8.380 nan 0.000 0.449 170 K N 0.639 121.045 120.400 0.011 0.000 2.020 170 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 170 K C 2.105 178.714 176.600 0.014 0.000 1.050 170 K CA 1.468 57.763 56.287 0.012 0.000 0.929 170 K CB -0.878 31.627 32.500 0.009 0.000 0.714 170 K HN 0.382 nan 8.250 nan 0.000 0.443 171 A N 1.396 124.223 122.820 0.012 0.000 1.902 171 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 171 A C 2.465 180.060 177.584 0.019 0.000 1.181 171 A CA 2.287 54.332 52.037 0.012 0.000 0.623 171 A CB -0.725 18.280 19.000 0.008 0.000 0.818 171 A HN 0.343 nan 8.150 nan 0.000 0.443 172 A N -0.422 122.410 122.820 0.019 0.000 1.859 172 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 172 A C 2.246 179.865 177.584 0.057 0.000 1.198 172 A CA 2.117 54.169 52.037 0.025 0.000 0.629 172 A CB -1.256 17.751 19.000 0.011 0.000 0.830 172 A HN 0.480 nan 8.150 nan 0.000 0.446 173 V N -0.588 119.360 119.914 0.057 0.000 2.282 173 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 173 V C 2.603 178.734 176.094 0.061 0.000 1.057 173 V CA 2.662 65.011 62.300 0.082 0.000 1.032 173 V CB -0.729 31.126 31.823 0.054 0.000 0.645 173 V HN 0.694 nan 8.190 nan 0.000 0.447 174 M N -0.021 119.599 119.600 0.034 0.000 2.067 174 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 174 M C 2.006 178.317 176.300 0.019 0.000 1.069 174 M CA 1.879 57.188 55.300 0.015 0.000 1.117 174 M CB -0.642 31.964 32.600 0.010 0.000 1.334 174 M HN 0.133 nan 8.290 nan 0.000 0.407 175 V N 0.176 120.110 119.914 0.034 0.000 2.231 175 V HA -0.385 3.735 4.120 -0.000 0.000 0.248 175 V C 2.539 178.674 176.094 0.067 0.000 1.054 175 V CA 2.529 64.851 62.300 0.036 0.000 1.015 175 V CB -1.482 30.360 31.823 0.031 0.000 0.638 175 V HN 0.684 nan 8.190 nan 0.000 0.444 176 H N -0.407 118.647 119.070 -0.026 0.000 2.265 176 H HA -0.333 4.223 4.556 -0.000 0.000 0.293 176 H C 2.506 177.826 175.328 -0.014 0.000 1.089 176 H CA 2.454 58.482 56.048 -0.033 0.000 1.244 176 H CB 0.121 29.859 29.762 -0.040 0.000 1.355 176 H HN 0.401 nan 8.280 nan 0.000 0.485 177 Q N 0.764 120.444 119.800 -0.199 0.000 2.014 177 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 177 Q C 2.408 178.337 176.000 -0.117 0.000 0.993 177 Q CA 1.711 57.370 55.803 -0.240 0.000 0.850 177 Q CB -0.666 27.997 28.738 -0.124 0.000 0.916 177 Q HN 0.487 nan 8.270 nan 0.000 0.417 178 L N 0.227 121.419 121.223 -0.052 0.000 2.450 178 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 178 L C 1.911 178.773 176.870 -0.014 0.000 1.149 178 L CA 1.724 56.550 54.840 -0.024 0.000 0.816 178 L CB -0.709 41.345 42.059 -0.009 0.000 0.932 178 L HN 0.257 nan 8.230 nan 0.000 0.449 179 S N -1.656 114.037 115.700 -0.011 0.000 2.603 179 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 179 S C 1.778 176.393 174.600 0.025 0.000 0.967 179 S CA 0.481 58.690 58.200 0.015 0.000 0.920 179 S CB -0.105 63.138 63.200 0.071 0.000 0.773 179 S HN 0.550 nan 8.310 nan 0.000 0.529 180 K N 0.588 120.991 120.400 0.004 0.000 2.214 180 K HA 0.177 4.497 4.320 -0.000 0.000 0.201 180 K C 0.910 177.536 176.600 0.043 0.000 1.049 180 K CA 0.661 56.967 56.287 0.031 0.000 0.978 180 K CB -0.086 32.413 32.500 -0.003 0.000 0.842 180 K HN 0.178 nan 8.250 nan 0.000 0.474 181 K N 2.913 123.328 120.400 0.025 0.000 2.315 181 K HA -0.001 4.319 4.320 -0.000 0.000 0.291 181 K C 0.591 177.221 176.600 0.051 0.000 1.074 181 K CA 0.106 56.414 56.287 0.035 0.000 0.936 181 K CB -0.469 32.042 32.500 0.020 0.000 1.049 181 K HN 0.463 nan 8.250 nan 0.000 0.471 182 E N 1.872 122.121 120.200 0.081 0.000 2.339 182 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 182 E C 1.817 178.531 176.600 0.190 0.000 1.015 182 E CA 1.513 57.986 56.400 0.121 0.000 0.841 182 E CB -0.185 29.634 29.700 0.200 0.000 0.754 182 E HN 0.635 nan 8.360 nan 0.000 0.508 183 A N 1.757 124.635 122.820 0.096 0.000 1.845 183 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 183 A C 2.499 180.127 177.584 0.074 0.000 1.195 183 A CA 2.095 54.169 52.037 0.061 0.000 0.616 183 A CB -0.957 18.055 19.000 0.020 0.000 0.832 183 A HN 0.466 nan 8.150 nan 0.000 0.443 184 S N -0.358 115.369 115.700 0.045 0.000 2.423 184 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 184 S C 1.950 176.558 174.600 0.013 0.000 1.014 184 S CA 1.084 59.299 58.200 0.025 0.000 0.965 184 S CB -0.427 62.779 63.200 0.010 0.000 0.785 184 S HN 0.617 nan 8.310 nan 0.000 0.495 185 R N 1.116 121.617 120.500 0.002 0.000 2.082 185 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 185 R C 2.182 178.381 176.300 -0.168 0.000 1.136 185 R CA 2.134 58.169 56.100 -0.108 0.000 0.935 185 R CB -0.627 29.542 30.300 -0.218 0.000 0.842 185 R HN 0.532 nan 8.270 nan 0.000 0.430 186 H N -0.193 118.789 119.070 -0.146 0.000 2.390 186 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 186 H C 1.895 177.181 175.328 -0.070 0.000 1.106 186 H CA 1.690 57.663 56.048 -0.125 0.000 1.297 186 H CB -0.281 29.415 29.762 -0.111 0.000 1.375 186 H HN 0.470 nan 8.280 nan 0.000 0.509 187 A N 0.654 123.510 122.820 0.060 0.000 1.898 187 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 187 A C 2.393 179.978 177.584 0.002 0.000 1.181 187 A CA 1.479 53.532 52.037 0.027 0.000 0.620 187 A CB -0.653 18.359 19.000 0.019 0.000 0.819 187 A HN 0.361 nan 8.150 nan 0.000 0.442 188 I N 0.236 120.797 120.570 -0.015 0.000 2.226 188 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 188 I C 2.835 178.933 176.117 -0.031 0.000 1.100 188 I CA 1.993 63.279 61.300 -0.023 0.000 1.374 188 I CB -0.399 37.583 38.000 -0.030 0.000 1.057 188 I HN 0.595 nan 8.210 nan 0.000 0.413 189 M N 0.233 119.798 119.600 -0.058 0.000 2.229 189 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 189 M C 1.952 178.238 176.300 -0.023 0.000 1.063 189 M CA 1.725 56.991 55.300 -0.057 0.000 1.114 189 M CB -0.578 31.953 32.600 -0.115 0.000 1.387 189 M HN 0.012 nan 8.290 nan 0.000 0.420 190 R N 0.828 121.323 120.500 -0.009 0.000 2.323 190 R HA 0.156 4.496 4.340 -0.000 0.000 0.198 190 R C 0.515 176.816 176.300 0.002 0.000 0.988 190 R CA 0.347 56.451 56.100 0.006 0.000 1.041 190 R CB -0.034 30.278 30.300 0.020 0.000 0.926 190 R HN 0.400 nan 8.270 nan 0.000 0.476 191 S N 1.143 116.842 115.700 -0.002 0.000 2.520 191 S HA 0.278 4.748 4.470 -0.000 0.000 0.324 191 S C -2.053 172.544 174.600 -0.004 0.000 1.069 191 S CA -1.987 56.211 58.200 -0.003 0.000 1.121 191 S CB 1.340 64.538 63.200 -0.003 0.000 0.971 191 S HN -0.140 nan 8.310 nan 0.000 0.463 192 P HA -0.098 nan 4.420 nan 0.000 0.221 192 P C 0.847 178.143 177.300 -0.007 0.000 1.145 192 P CA 0.984 64.079 63.100 -0.007 0.000 0.795 192 P CB 0.232 31.925 31.700 -0.010 0.000 0.775 193 Q N -1.890 117.907 119.800 -0.005 0.000 2.061 193 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 193 Q C 2.119 178.116 176.000 -0.004 0.000 0.967 193 Q CA 1.174 56.974 55.803 -0.005 0.000 0.829 193 Q CB -1.130 27.605 28.738 -0.004 0.000 0.900 193 Q HN 0.140 nan 8.270 nan 0.000 0.450 194 M N 0.291 119.889 119.600 -0.004 0.000 2.067 194 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 194 M C 1.819 178.116 176.300 -0.004 0.000 1.069 194 M CA 1.481 56.779 55.300 -0.004 0.000 1.117 194 M CB -0.525 32.072 32.600 -0.004 0.000 1.334 194 M HN 0.070 nan 8.290 nan 0.000 0.407 195 V N -0.680 119.231 119.914 -0.005 0.000 2.282 195 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 195 V C 2.519 178.612 176.094 -0.001 0.000 1.057 195 V CA 2.196 64.493 62.300 -0.004 0.000 1.032 195 V CB -1.541 30.280 31.823 -0.003 0.000 0.645 195 V HN 0.682 nan 8.190 nan 0.000 0.447 196 S N -0.578 115.121 115.700 -0.001 0.000 2.399 196 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 196 S C 2.043 176.644 174.600 0.001 0.000 1.022 196 S CA 1.464 59.663 58.200 -0.000 0.000 0.983 196 S CB -0.270 62.928 63.200 -0.004 0.000 0.803 196 S HN 0.640 nan 8.310 nan 0.000 0.480 197 A N 1.243 124.063 122.820 -0.001 0.000 1.898 197 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 197 A C 2.028 179.612 177.584 -0.001 0.000 1.183 197 A CA 1.053 53.089 52.037 -0.001 0.000 0.622 197 A CB -0.640 18.360 19.000 -0.001 0.000 0.824 197 A HN 0.586 nan 8.150 nan 0.000 0.444 198 I N -0.174 120.394 120.570 -0.003 0.000 2.127 198 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 198 I C 2.370 178.485 176.117 -0.004 0.000 1.075 198 I CA 1.385 62.681 61.300 -0.007 0.000 1.334 198 I CB -0.609 37.385 38.000 -0.010 0.000 1.040 198 I HN 0.160 nan 8.210 nan 0.000 0.405 199 V N 1.021 120.937 119.914 0.002 0.000 2.214 199 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 199 V C 2.563 178.662 176.094 0.009 0.000 1.051 199 V CA 2.211 64.516 62.300 0.010 0.000 1.003 199 V CB -0.955 30.877 31.823 0.015 0.000 0.635 199 V HN 0.376 nan 8.190 nan 0.000 0.447 200 R N -0.039 120.465 120.500 0.007 0.000 2.143 200 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 200 R C 2.368 178.670 176.300 0.005 0.000 1.126 200 R CA 2.415 58.519 56.100 0.006 0.000 0.927 200 R CB -1.311 28.991 30.300 0.004 0.000 0.860 200 R HN 0.584 nan 8.270 nan 0.000 0.433 201 T N 1.476 116.031 114.554 0.002 0.000 2.653 201 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 201 T C 1.739 176.439 174.700 -0.000 0.000 1.035 201 T CA 1.863 63.962 62.100 -0.000 0.000 1.154 201 T CB -0.263 68.603 68.868 -0.003 0.000 0.862 201 T HN 0.303 nan 8.240 nan 0.000 0.441 202 M N 1.303 120.903 119.600 -0.001 0.000 2.106 202 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 202 M C 2.538 178.843 176.300 0.008 0.000 1.068 202 M CA 1.936 57.236 55.300 0.000 0.000 1.100 202 M CB -0.264 32.336 32.600 0.001 0.000 1.351 202 M HN 0.444 nan 8.290 nan 0.000 0.404 203 Q N -1.341 118.466 119.800 0.011 0.000 2.212 203 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 203 Q C 1.196 177.202 176.000 0.010 0.000 0.950 203 Q CA 1.145 56.956 55.803 0.014 0.000 0.863 203 Q CB -0.270 28.479 28.738 0.018 0.000 0.944 203 Q HN 0.533 nan 8.270 nan 0.000 0.465 204 N N 0.819 119.523 118.700 0.007 0.000 2.387 204 N HA -0.024 4.716 4.740 -0.000 0.000 0.176 204 N C 0.639 176.151 175.510 0.003 0.000 1.022 204 N CA 0.864 53.917 53.050 0.005 0.000 0.883 204 N CB 0.001 38.490 38.487 0.004 0.000 1.019 204 N HN 0.239 nan 8.380 nan 0.000 0.435 205 T N 0.438 114.993 114.554 0.001 0.000 2.854 205 T HA -0.085 4.265 4.350 -0.000 0.000 0.336 205 T C 0.862 175.562 174.700 -0.001 0.000 1.095 205 T CA 0.600 62.700 62.100 -0.001 0.000 1.118 205 T CB 0.281 69.147 68.868 -0.003 0.000 1.025 205 T HN 0.266 nan 8.240 nan 0.000 0.549 206 N N 0.864 119.563 118.700 -0.002 0.000 2.159 206 N HA 0.090 4.830 4.740 -0.000 0.000 0.217 206 N C -0.909 174.598 175.510 -0.005 0.000 1.223 206 N CA -0.310 52.738 53.050 -0.003 0.000 0.896 206 N CB 0.379 38.865 38.487 -0.002 0.000 1.064 206 N HN 0.534 nan 8.380 nan 0.000 0.518 207 D N 1.284 121.681 120.400 -0.005 0.000 2.359 207 D HA 0.021 4.661 4.640 -0.000 0.000 0.230 207 D C 1.775 178.070 176.300 -0.008 0.000 1.118 207 D CA -0.398 53.599 54.000 -0.006 0.000 0.844 207 D CB 1.751 42.549 40.800 -0.003 0.000 1.059 207 D HN 0.070 nan 8.370 nan 0.000 0.493 208 V N 2.998 122.906 119.914 -0.011 0.000 2.250 208 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 208 V C 1.879 177.965 176.094 -0.012 0.000 1.060 208 V CA 2.302 64.593 62.300 -0.015 0.000 1.030 208 V CB -0.833 30.976 31.823 -0.022 0.000 0.643 208 V HN 0.707 nan 8.190 nan 0.000 0.445 209 E N 0.235 120.432 120.200 -0.007 0.000 2.171 209 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 209 E C 2.096 178.691 176.600 -0.007 0.000 0.997 209 E CA 2.045 58.445 56.400 0.000 0.000 0.810 209 E CB -0.319 29.387 29.700 0.010 0.000 0.738 209 E HN 0.779 nan 8.360 nan 0.000 0.467 210 T N 0.071 114.620 114.554 -0.008 0.000 2.896 210 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 210 T C 1.746 176.430 174.700 -0.027 0.000 1.050 210 T CA 0.909 63.001 62.100 -0.012 0.000 1.140 210 T CB -0.120 68.744 68.868 -0.006 0.000 0.877 210 T HN 0.343 nan 8.240 nan 0.000 0.457 211 A N 2.894 125.701 122.820 -0.021 0.000 1.841 211 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 211 A C 2.330 179.893 177.584 -0.035 0.000 1.195 211 A CA 1.835 53.861 52.037 -0.020 0.000 0.611 211 A CB -0.627 18.368 19.000 -0.008 0.000 0.835 211 A HN 0.612 nan 8.150 nan 0.000 0.443 212 R N -0.605 119.880 120.500 -0.027 0.000 2.091 212 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 212 R C 2.093 178.260 176.300 -0.221 0.000 1.136 212 R CA 1.982 58.070 56.100 -0.019 0.000 0.959 212 R CB -1.397 28.926 30.300 0.037 0.000 0.856 212 R HN 0.415 nan 8.270 nan 0.000 0.437 213 C N 1.324 120.481 119.300 -0.238 0.000 2.429 213 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 213 C C 3.029 177.810 174.990 -0.348 0.000 1.262 213 C CA 1.472 60.232 59.018 -0.429 0.000 1.733 213 C CB -0.904 26.763 27.740 -0.121 0.000 2.010 213 C HN 0.781 nan 8.230 nan 0.000 0.483 214 T N 0.053 114.502 114.554 -0.176 0.000 2.777 214 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 214 T C 1.959 176.572 174.700 -0.145 0.000 1.040 214 T CA 1.481 63.513 62.100 -0.114 0.000 1.141 214 T CB -0.476 68.360 68.868 -0.055 0.000 0.868 214 T HN 0.501 nan 8.240 nan 0.000 0.444 215 A N 1.873 124.594 122.820 -0.164 0.000 1.898 215 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 215 A C 2.708 180.077 177.584 -0.358 0.000 1.181 215 A CA 1.517 53.478 52.037 -0.127 0.000 0.620 215 A CB -1.516 17.490 19.000 0.011 0.000 0.819 215 A HN 0.590 nan 8.150 nan 0.000 0.442 216 G N -1.338 106.950 108.800 -0.853 0.000 2.422 216 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 216 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 216 G C 1.515 176.141 174.900 -0.458 0.000 1.140 216 G CA 1.549 45.828 45.100 -1.367 0.000 0.775 216 G HN 0.424 nan 8.290 nan 0.000 0.545 217 T N 1.389 115.767 114.554 -0.293 0.000 2.777 217 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 217 T C 2.413 177.071 174.700 -0.071 0.000 1.040 217 T CA 0.717 62.776 62.100 -0.069 0.000 1.141 217 T CB -0.184 68.670 68.868 -0.025 0.000 0.868 217 T HN 0.141 nan 8.240 nan 0.000 0.444 218 L N 0.364 121.539 121.223 -0.079 0.000 2.046 218 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 218 L C 2.677 179.513 176.870 -0.058 0.000 1.077 218 L CA 1.485 56.298 54.840 -0.045 0.000 0.747 218 L CB -0.725 41.328 42.059 -0.010 0.000 0.896 218 L HN 0.462 nan 8.230 nan 0.000 0.432 219 H N 0.940 119.933 119.070 -0.128 0.000 2.319 219 H HA -0.193 4.363 4.556 0.000 0.000 0.299 219 H C 1.820 176.970 175.328 -0.297 0.000 1.092 219 H CA 2.247 58.229 56.048 -0.110 0.000 1.302 219 H CB -0.019 29.782 29.762 0.065 0.000 1.373 219 H HN 0.478 nan 8.280 nan 0.000 0.497 220 N N 0.148 118.696 118.700 -0.253 0.000 2.244 220 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 220 N C 2.170 177.555 175.510 -0.209 0.000 1.016 220 N CA 0.674 53.583 53.050 -0.236 0.000 0.866 220 N CB 0.109 38.631 38.487 0.057 0.000 0.980 220 N HN 0.304 nan 8.380 nan 0.000 0.430 221 L N 0.107 121.238 121.223 -0.153 0.000 2.217 221 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 221 L C 2.509 179.323 176.870 -0.093 0.000 1.107 221 L CA 0.459 55.252 54.840 -0.078 0.000 0.783 221 L CB -0.384 41.632 42.059 -0.072 0.000 0.919 221 L HN 0.172 nan 8.230 nan 0.000 0.442 222 S N -0.683 114.854 115.700 -0.271 0.000 2.400 222 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 222 S C 1.865 176.290 174.600 -0.291 0.000 1.025 222 S CA 0.952 58.981 58.200 -0.285 0.000 0.993 222 S CB -0.324 62.662 63.200 -0.357 0.000 0.808 222 S HN 0.492 nan 8.310 nan 0.000 0.478 223 H N 0.362 119.303 119.070 -0.214 0.000 2.567 223 H HA 0.132 4.688 4.556 -0.000 0.000 0.276 223 H C 0.069 175.036 175.328 -0.601 0.000 1.016 223 H CA 0.714 56.527 56.048 -0.392 0.000 1.186 223 H CB -0.399 29.105 29.762 -0.431 0.000 1.351 223 H HN 0.551 nan 8.280 nan 0.000 0.605 224 H N 0.373 119.398 119.070 -0.075 0.000 2.539 224 H HA 0.206 4.762 4.556 -0.000 0.000 0.332 224 H C 0.774 176.053 175.328 -0.082 0.000 1.031 224 H CA -0.578 55.425 56.048 -0.076 0.000 1.206 224 H CB 1.806 31.499 29.762 -0.115 0.000 1.446 224 H HN -0.013 nan 8.280 nan 0.000 0.496 225 R N 1.240 121.736 120.500 -0.005 0.000 2.154 225 R HA -0.181 4.159 4.340 -0.000 0.000 0.248 225 R C 1.913 178.240 176.300 0.045 0.000 1.155 225 R CA 1.262 57.360 56.100 -0.004 0.000 0.979 225 R CB -0.044 30.261 30.300 0.007 0.000 0.869 225 R HN 0.703 nan 8.270 nan 0.000 0.452 226 E N -0.786 119.458 120.200 0.073 0.000 2.112 226 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 226 E C 1.975 178.602 176.600 0.044 0.000 0.979 226 E CA 0.893 57.331 56.400 0.064 0.000 0.814 226 E CB -0.139 29.604 29.700 0.071 0.000 0.762 226 E HN 0.422 nan 8.360 nan 0.000 0.460 227 G N 1.577 110.400 108.800 0.038 0.000 2.433 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 227 G C 1.574 176.488 174.900 0.023 0.000 1.186 227 G CA 0.696 45.800 45.100 0.007 0.000 0.779 227 G HN 0.193 nan 8.290 nan 0.000 0.543 228 L N -0.333 120.903 121.223 0.022 0.000 2.051 228 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 228 L C 2.756 179.682 176.870 0.095 0.000 1.076 228 L CA 0.936 55.796 54.840 0.033 0.000 0.758 228 L CB -0.453 41.614 42.059 0.013 0.000 0.890 228 L HN 0.250 nan 8.230 nan 0.000 0.433 229 L N -0.132 121.152 121.223 0.103 0.000 2.017 229 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 229 L C 2.670 179.619 176.870 0.131 0.000 1.073 229 L CA 2.022 56.954 54.840 0.154 0.000 0.745 229 L CB -0.713 41.413 42.059 0.112 0.000 0.894 229 L HN 0.162 nan 8.230 nan 0.000 0.432 230 A N -0.119 122.745 122.820 0.073 0.000 1.892 230 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 230 A C 2.262 179.882 177.584 0.060 0.000 1.188 230 A CA 2.372 54.436 52.037 0.045 0.000 0.631 230 A CB -1.010 18.000 19.000 0.016 0.000 0.822 230 A HN 0.535 nan 8.150 nan 0.000 0.447 231 I N -1.831 118.785 120.570 0.077 0.000 2.179 231 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 231 I C 2.373 178.590 176.117 0.166 0.000 1.088 231 I CA 1.513 62.867 61.300 0.090 0.000 1.357 231 I CB -0.478 37.566 38.000 0.072 0.000 1.051 231 I HN 0.398 nan 8.210 nan 0.000 0.409 232 F N 2.619 122.574 119.950 0.009 0.000 2.091 232 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 232 F C 2.010 177.817 175.800 0.011 0.000 1.103 232 F CA 1.672 59.680 58.000 0.014 0.000 1.228 232 F CB -0.548 38.463 39.000 0.017 0.000 0.984 232 F HN -0.010 nan 8.300 nan 0.000 0.477 233 K N -0.408 119.960 120.400 -0.054 0.000 2.546 233 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 233 K C 0.616 177.172 176.600 -0.074 0.000 1.028 233 K CA 0.474 56.654 56.287 -0.178 0.000 1.150 233 K CB -0.126 32.291 32.500 -0.139 0.000 0.876 233 K HN 0.045 nan 8.250 nan 0.000 0.508 234 S N 0.057 115.749 115.700 -0.013 0.000 2.941 234 S HA 0.188 4.658 4.470 -0.000 0.000 0.251 234 S C 0.834 175.443 174.600 0.015 0.000 1.029 234 S CA -0.060 58.139 58.200 -0.002 0.000 1.062 234 S CB 1.264 64.470 63.200 0.011 0.000 0.977 234 S HN 0.567 nan 8.310 nan 0.000 0.552 235 G N 1.510 110.321 108.800 0.018 0.000 2.186 235 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.266 235 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.266 235 G C 1.086 176.024 174.900 0.063 0.000 0.982 235 G CA 0.531 45.654 45.100 0.038 0.000 0.670 235 G HN 0.696 nan 8.290 nan 0.000 0.533 236 G N 0.527 109.373 108.800 0.077 0.000 2.513 236 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 236 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 236 G C 1.775 176.727 174.900 0.087 0.000 1.160 236 G CA 1.360 46.507 45.100 0.078 0.000 0.767 236 G HN 0.639 nan 8.290 nan 0.000 0.571 237 I N 1.562 122.203 120.570 0.118 0.000 2.099 237 I HA -0.152 4.018 4.170 -0.000 0.000 0.239 237 I C 0.027 176.190 176.117 0.077 0.000 1.066 237 I CA 1.426 62.786 61.300 0.099 0.000 1.324 237 I CB -1.063 37.009 38.000 0.120 0.000 1.037 237 I HN 0.179 nan 8.210 nan 0.000 0.401 238 P HA -0.195 nan 4.420 nan 0.000 0.216 238 P C 1.490 178.821 177.300 0.051 0.000 1.153 238 P CA 1.952 65.087 63.100 0.057 0.000 0.858 238 P CB -0.036 31.695 31.700 0.052 0.000 0.789 239 A N -0.510 122.340 122.820 0.051 0.000 1.865 239 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 239 A C 2.198 179.813 177.584 0.051 0.000 1.191 239 A CA 1.781 53.845 52.037 0.045 0.000 0.623 239 A CB -1.753 17.272 19.000 0.041 0.000 0.826 239 A HN 0.106 nan 8.150 nan 0.000 0.444 240 L N -0.532 120.728 121.223 0.061 0.000 2.042 240 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 240 L C 2.532 179.444 176.870 0.070 0.000 1.076 240 L CA 1.156 56.039 54.840 0.072 0.000 0.749 240 L CB -0.665 41.441 42.059 0.080 0.000 0.893 240 L HN 0.255 nan 8.230 nan 0.000 0.432 241 V N -0.159 119.792 119.914 0.061 0.000 2.287 241 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 241 V C 2.594 178.720 176.094 0.053 0.000 1.053 241 V CA 1.867 64.201 62.300 0.055 0.000 1.027 241 V CB -0.494 31.357 31.823 0.047 0.000 0.646 241 V HN 0.344 nan 8.190 nan 0.000 0.447 242 K N -0.108 120.320 120.400 0.047 0.000 2.152 242 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 242 K C 1.879 178.505 176.600 0.043 0.000 1.048 242 K CA 1.511 57.822 56.287 0.040 0.000 0.933 242 K CB -0.293 32.227 32.500 0.033 0.000 0.721 242 K HN 0.291 nan 8.250 nan 0.000 0.447 243 M N 0.056 119.687 119.600 0.052 0.000 2.557 243 M HA -0.001 4.479 4.480 -0.000 0.000 0.259 243 M C 1.299 177.641 176.300 0.069 0.000 1.086 243 M CA 0.867 56.201 55.300 0.056 0.000 1.096 243 M CB -0.403 32.237 32.600 0.066 0.000 1.424 243 M HN 0.088 nan 8.290 nan 0.000 0.488 244 L N -0.533 120.737 121.223 0.078 0.000 2.633 244 L HA -0.038 4.302 4.340 -0.000 0.000 0.235 244 L C 2.061 178.977 176.870 0.075 0.000 1.163 244 L CA 0.406 55.306 54.840 0.100 0.000 0.859 244 L CB -0.743 41.374 42.059 0.096 0.000 0.973 244 L HN 0.350 nan 8.230 nan 0.000 0.451 245 G N -1.536 107.294 108.800 0.050 0.000 3.020 245 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 245 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 245 G C 0.649 175.558 174.900 0.015 0.000 1.144 245 G CA -0.062 45.057 45.100 0.032 0.000 0.760 245 G HN 0.212 nan 8.290 nan 0.000 0.548 246 S N 1.860 117.569 115.700 0.015 0.000 2.537 246 S HA 0.201 4.671 4.470 -0.000 0.000 0.286 246 S C -0.158 174.422 174.600 -0.032 0.000 1.299 246 S CA -0.747 57.450 58.200 -0.006 0.000 1.067 246 S CB 1.419 64.617 63.200 -0.002 0.000 0.864 246 S HN 0.152 nan 8.310 nan 0.000 0.494 247 P HA 0.006 nan 4.420 nan 0.000 0.225 247 P C 0.540 177.781 177.300 -0.098 0.000 1.156 247 P CA 0.503 63.566 63.100 -0.061 0.000 0.787 247 P CB -0.321 31.352 31.700 -0.046 0.000 0.802 248 V N -1.618 118.233 119.914 -0.105 0.000 2.461 248 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 248 V C 1.099 177.038 176.094 -0.259 0.000 1.047 248 V CA -0.213 61.992 62.300 -0.157 0.000 0.955 248 V CB 0.737 32.486 31.823 -0.122 0.000 0.988 248 V HN -0.229 nan 8.190 nan 0.000 0.471 249 D N 3.371 123.529 120.400 -0.404 0.000 2.123 249 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 249 D C 2.222 177.907 176.300 -1.026 0.000 0.992 249 D CA 1.995 55.503 54.000 -0.820 0.000 0.833 249 D CB 0.034 40.249 40.800 -0.975 0.000 0.954 249 D HN 0.779 nan 8.370 nan 0.000 0.455 250 S N 0.476 115.799 115.700 -0.629 0.000 2.368 250 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 250 S C 2.378 176.809 174.600 -0.282 0.000 1.044 250 S CA 1.109 59.043 58.200 -0.444 0.000 1.062 250 S CB -0.601 62.496 63.200 -0.172 0.000 0.931 250 S HN 0.110 nan 8.310 nan 0.000 0.440 251 V N 1.602 121.439 119.914 -0.129 0.000 2.270 251 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 251 V C 2.269 178.397 176.094 0.056 0.000 1.043 251 V CA 1.537 63.855 62.300 0.029 0.000 1.014 251 V CB -0.702 31.125 31.823 0.008 0.000 0.645 251 V HN 0.322 nan 8.190 nan 0.000 0.447 252 L N -0.725 120.489 121.223 -0.015 0.000 2.129 252 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 252 L C 2.153 179.264 176.870 0.401 0.000 1.087 252 L CA 2.052 56.972 54.840 0.134 0.000 0.757 252 L CB -0.636 41.425 42.059 0.004 0.000 0.896 252 L HN 0.196 nan 8.230 nan 0.000 0.434 253 F N -1.460 118.476 119.950 -0.023 0.000 2.053 253 F HA -0.140 4.387 4.527 0.000 0.000 0.292 253 F C 2.435 178.195 175.800 -0.066 0.000 1.125 253 F CA 0.873 58.848 58.000 -0.042 0.000 1.193 253 F CB -1.720 37.135 39.000 -0.242 0.000 0.996 253 F HN 0.016 nan 8.300 nan 0.000 0.470 254 Y N 0.594 120.990 120.300 0.159 0.000 2.102 254 Y HA -0.248 4.301 4.550 -0.000 0.000 0.280 254 Y C 2.626 178.605 175.900 0.132 0.000 1.178 254 Y CA 1.077 59.205 58.100 0.047 0.000 1.146 254 Y CB -1.502 36.958 38.460 0.001 0.000 0.968 254 Y HN 0.045 nan 8.280 nan 0.000 0.504 255 A N 0.240 123.231 122.820 0.284 0.000 1.842 255 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 255 A C 2.285 179.980 177.584 0.184 0.000 1.206 255 A CA 2.107 54.269 52.037 0.209 0.000 0.630 255 A CB -1.298 17.807 19.000 0.174 0.000 0.839 255 A HN 0.380 nan 8.150 nan 0.000 0.447 256 I N -0.216 120.466 120.570 0.187 0.000 2.163 256 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 256 I C 2.407 178.575 176.117 0.084 0.000 1.085 256 I CA 2.546 63.900 61.300 0.089 0.000 1.347 256 I CB -0.687 37.309 38.000 -0.006 0.000 1.044 256 I HN 0.356 nan 8.210 nan 0.000 0.408 257 T N -0.286 114.349 114.554 0.136 0.000 2.849 257 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 257 T C 1.724 176.588 174.700 0.274 0.000 1.066 257 T CA 1.929 64.156 62.100 0.212 0.000 1.130 257 T CB -0.431 68.583 68.868 0.244 0.000 0.864 257 T HN 0.446 nan 8.240 nan 0.000 0.481 258 T N 1.819 116.523 114.554 0.250 0.000 2.937 258 T HA 0.201 4.551 4.350 -0.000 0.000 0.260 258 T C 1.904 176.679 174.700 0.126 0.000 1.051 258 T CA 0.473 62.679 62.100 0.178 0.000 1.141 258 T CB -0.206 68.757 68.868 0.159 0.000 0.879 258 T HN 0.266 nan 8.240 nan 0.000 0.459 259 L N 0.231 121.528 121.223 0.123 0.000 2.275 259 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 259 L C 2.459 179.401 176.870 0.120 0.000 1.119 259 L CA 1.135 56.028 54.840 0.088 0.000 0.790 259 L CB -0.539 41.559 42.059 0.065 0.000 0.919 259 L HN 0.481 nan 8.230 nan 0.000 0.443 260 H N 0.312 119.394 119.070 0.019 0.000 2.307 260 H HA -0.115 4.441 4.556 0.000 0.000 0.303 260 H C 1.879 177.233 175.328 0.042 0.000 1.073 260 H CA 1.178 57.231 56.048 0.008 0.000 1.338 260 H CB 0.426 30.194 29.762 0.009 0.000 1.389 260 H HN 0.311 nan 8.280 nan 0.000 0.503 261 N N 0.837 119.592 118.700 0.092 0.000 2.289 261 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 261 N C 2.126 177.705 175.510 0.116 0.000 1.016 261 N CA 0.642 53.735 53.050 0.072 0.000 0.872 261 N CB -0.120 38.382 38.487 0.026 0.000 0.973 261 N HN 0.411 nan 8.380 nan 0.000 0.433 262 L N 0.648 121.901 121.223 0.051 0.000 1.993 262 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 262 L C 2.176 179.024 176.870 -0.037 0.000 1.074 262 L CA 0.795 55.630 54.840 -0.007 0.000 0.746 262 L CB -0.614 41.423 42.059 -0.036 0.000 0.896 262 L HN 0.062 nan 8.230 nan 0.000 0.435 263 L N -0.317 120.892 121.223 -0.024 0.000 2.263 263 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 263 L C 2.274 179.085 176.870 -0.099 0.000 1.111 263 L CA 1.090 55.904 54.840 -0.044 0.000 0.773 263 L CB -0.437 41.632 42.059 0.017 0.000 0.906 263 L HN 0.349 nan 8.230 nan 0.000 0.439 264 L N -1.983 119.153 121.223 -0.144 0.000 2.477 264 L HA -0.030 4.310 4.340 -0.000 0.000 0.220 264 L C 1.517 177.970 176.870 -0.695 0.000 1.106 264 L CA 0.476 55.074 54.840 -0.403 0.000 0.851 264 L CB 0.002 41.765 42.059 -0.495 0.000 0.994 264 L HN 0.312 nan 8.230 nan 0.000 0.462 265 H N -3.887 115.129 119.070 -0.090 0.000 3.794 265 H HA 0.145 4.701 4.556 -0.000 0.000 0.258 265 H C 0.245 175.530 175.328 -0.072 0.000 1.120 265 H CA -0.394 55.612 56.048 -0.069 0.000 1.166 265 H CB 0.459 30.186 29.762 -0.058 0.000 1.517 265 H HN -0.069 nan 8.280 nan 0.000 0.615 266 Q N 2.558 122.354 119.800 -0.006 0.000 2.361 266 Q HA 0.125 4.465 4.340 -0.000 0.000 0.250 266 Q C -0.215 175.668 176.000 -0.195 0.000 1.023 266 Q CA -0.208 55.527 55.803 -0.113 0.000 0.915 266 Q CB 0.479 29.077 28.738 -0.234 0.000 1.238 266 Q HN 0.385 nan 8.270 nan 0.000 0.451 267 E N 2.496 122.636 120.200 -0.100 0.000 2.438 267 E HA 0.159 4.509 4.350 -0.000 0.000 0.261 267 E C 0.610 177.107 176.600 -0.171 0.000 1.103 267 E CA 1.040 57.397 56.400 -0.072 0.000 0.959 267 E CB 0.186 29.902 29.700 0.027 0.000 0.958 267 E HN 0.909 nan 8.360 nan 0.000 0.447 268 G N 2.080 110.833 108.800 -0.079 0.000 2.228 268 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.270 268 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.270 268 G C 0.949 175.705 174.900 -0.239 0.000 0.976 268 G CA 1.064 46.145 45.100 -0.032 0.000 0.636 268 G HN 0.786 nan 8.290 nan 0.000 0.542 269 A N 1.359 123.927 122.820 -0.419 0.000 1.835 269 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 269 A C 2.234 179.729 177.584 -0.148 0.000 1.199 269 A CA 2.595 54.403 52.037 -0.381 0.000 0.615 269 A CB -0.579 18.230 19.000 -0.319 0.000 0.838 269 A HN 1.014 nan 8.150 nan 0.000 0.444 270 K N -0.718 119.625 120.400 -0.095 0.000 2.286 270 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 270 K C 1.916 178.507 176.600 -0.015 0.000 1.045 270 K CA 1.702 57.964 56.287 -0.040 0.000 0.935 270 K CB -0.425 32.060 32.500 -0.025 0.000 0.737 270 K HN 0.507 nan 8.250 nan 0.000 0.460 271 M N 1.183 120.779 119.600 -0.007 0.000 2.081 271 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 271 M C 2.625 178.949 176.300 0.039 0.000 1.075 271 M CA 1.569 56.884 55.300 0.024 0.000 1.133 271 M CB -0.446 32.183 32.600 0.048 0.000 1.330 271 M HN 0.363 nan 8.290 nan 0.000 0.414 272 A N 0.168 123.025 122.820 0.062 0.000 1.940 272 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 272 A C 2.120 179.738 177.584 0.057 0.000 1.190 272 A CA 2.318 54.413 52.037 0.096 0.000 0.647 272 A CB -1.327 17.768 19.000 0.159 0.000 0.821 272 A HN 0.376 nan 8.150 nan 0.000 0.457 273 V N -0.461 119.468 119.914 0.026 0.000 2.358 273 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 273 V C 2.563 178.670 176.094 0.022 0.000 1.047 273 V CA 2.251 64.564 62.300 0.021 0.000 1.035 273 V CB -0.928 30.898 31.823 0.005 0.000 0.658 273 V HN 0.539 nan 8.190 nan 0.000 0.452 274 R N -0.268 120.243 120.500 0.019 0.000 2.062 274 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 274 R C 2.240 178.553 176.300 0.022 0.000 1.136 274 R CA 1.286 57.396 56.100 0.017 0.000 0.948 274 R CB -0.669 29.640 30.300 0.014 0.000 0.845 274 R HN 0.304 nan 8.270 nan 0.000 0.430 275 L N 0.635 121.876 121.223 0.029 0.000 2.261 275 L HA -0.097 4.243 4.340 -0.000 0.000 0.216 275 L C 1.872 178.761 176.870 0.032 0.000 1.114 275 L CA 1.609 56.468 54.840 0.031 0.000 0.777 275 L CB -0.387 41.696 42.059 0.040 0.000 0.910 275 L HN 0.193 nan 8.230 nan 0.000 0.440 276 A N -1.657 121.184 122.820 0.035 0.000 2.275 276 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 276 A C 1.600 179.202 177.584 0.029 0.000 1.201 276 A CA 0.534 52.592 52.037 0.035 0.000 0.843 276 A CB -0.528 18.497 19.000 0.043 0.000 0.873 276 A HN 0.651 nan 8.150 nan 0.000 0.492 277 G N -1.682 107.133 108.800 0.025 0.000 2.137 277 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.237 277 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.237 277 G C 1.137 176.051 174.900 0.023 0.000 1.002 277 G CA 0.551 45.664 45.100 0.022 0.000 0.702 277 G HN 1.168 nan 8.290 nan 0.000 0.515 278 G N 0.295 109.109 108.800 0.023 0.000 2.418 278 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.217 278 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.217 278 G C 1.872 176.780 174.900 0.013 0.000 1.158 278 G CA 1.258 46.371 45.100 0.021 0.000 0.771 278 G HN 0.660 nan 8.290 nan 0.000 0.545 279 L N -0.036 121.192 121.223 0.008 0.000 2.021 279 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 279 L C 3.007 179.881 176.870 0.006 0.000 1.074 279 L CA 2.044 56.885 54.840 0.002 0.000 0.760 279 L CB -0.506 41.554 42.059 0.001 0.000 0.889 279 L HN 0.358 nan 8.230 nan 0.000 0.433 280 Q N -0.008 119.799 119.800 0.012 0.000 2.020 280 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 280 Q C 2.278 178.292 176.000 0.023 0.000 0.982 280 Q CA 1.387 57.199 55.803 0.016 0.000 0.838 280 Q CB 0.131 28.880 28.738 0.017 0.000 0.899 280 Q HN 0.310 nan 8.270 nan 0.000 0.423 281 K N 0.279 120.696 120.400 0.028 0.000 2.044 281 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 281 K C 2.092 178.722 176.600 0.049 0.000 1.049 281 K CA 1.768 58.079 56.287 0.041 0.000 0.927 281 K CB -0.501 32.026 32.500 0.046 0.000 0.713 281 K HN 0.407 nan 8.250 nan 0.000 0.443 282 M N 0.555 120.173 119.600 0.031 0.000 2.065 282 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 282 M C 2.357 178.666 176.300 0.014 0.000 1.069 282 M CA 1.411 56.720 55.300 0.014 0.000 1.110 282 M CB -0.516 32.069 32.600 -0.024 0.000 1.328 282 M HN -0.151 nan 8.290 nan 0.000 0.405 283 V N 0.482 120.401 119.914 0.009 0.000 2.469 283 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 283 V C 2.602 178.714 176.094 0.031 0.000 1.064 283 V CA 1.915 64.221 62.300 0.011 0.000 1.066 283 V CB -1.315 30.513 31.823 0.008 0.000 0.667 283 V HN 0.530 nan 8.190 nan 0.000 0.461 284 A N -0.229 122.615 122.820 0.040 0.000 1.898 284 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 284 A C 2.147 179.776 177.584 0.074 0.000 1.181 284 A CA 1.471 53.537 52.037 0.049 0.000 0.620 284 A CB -0.509 18.518 19.000 0.045 0.000 0.819 284 A HN 0.506 nan 8.150 nan 0.000 0.442 285 L N -0.172 121.115 121.223 0.107 0.000 2.353 285 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 285 L C 1.522 178.517 176.870 0.208 0.000 1.133 285 L CA 0.355 55.316 54.840 0.201 0.000 0.798 285 L CB -0.441 41.821 42.059 0.337 0.000 0.922 285 L HN 0.371 nan 8.230 nan 0.000 0.445 286 L N -0.219 121.067 121.223 0.106 0.000 2.749 286 L HA -0.126 4.214 4.340 -0.000 0.000 0.245 286 L C 1.705 178.625 176.870 0.084 0.000 1.156 286 L CA 0.598 55.479 54.840 0.069 0.000 0.890 286 L CB -0.792 41.280 42.059 0.022 0.000 1.036 286 L HN 0.416 nan 8.230 nan 0.000 0.441 287 N N -0.694 118.065 118.700 0.099 0.000 2.282 287 N HA -0.011 4.729 4.740 -0.000 0.000 0.185 287 N C 0.477 176.042 175.510 0.091 0.000 1.099 287 N CA -0.255 52.848 53.050 0.088 0.000 0.878 287 N CB 0.559 39.085 38.487 0.064 0.000 0.993 287 N HN 0.077 nan 8.380 nan 0.000 0.481 288 K N 0.644 121.103 120.400 0.099 0.000 2.180 288 K HA 0.045 4.365 4.320 -0.000 0.000 0.251 288 K C 1.083 177.742 176.600 0.099 0.000 1.014 288 K CA 0.221 56.540 56.287 0.053 0.000 0.913 288 K CB 0.977 33.439 32.500 -0.064 0.000 1.008 288 K HN 0.116 nan 8.250 nan 0.000 0.490 289 T N -3.045 111.561 114.554 0.085 0.000 3.069 289 T HA 0.016 4.366 4.350 -0.000 0.000 0.252 289 T C 0.646 175.414 174.700 0.113 0.000 1.053 289 T CA -0.305 61.892 62.100 0.161 0.000 0.964 289 T CB 0.005 68.973 68.868 0.166 0.000 1.005 289 T HN 0.351 nan 8.240 nan 0.000 0.532 290 N N 2.767 121.500 118.700 0.055 0.000 2.405 290 N HA 0.054 4.794 4.740 -0.000 0.000 0.260 290 N C 1.726 177.207 175.510 -0.049 0.000 1.152 290 N CA 0.180 53.239 53.050 0.015 0.000 0.948 290 N CB 1.746 40.238 38.487 0.008 0.000 1.111 290 N HN 0.230 nan 8.380 nan 0.000 0.485 291 V N 3.468 123.300 119.914 -0.137 0.000 2.332 291 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 291 V C 2.211 178.150 176.094 -0.258 0.000 1.055 291 V CA 1.666 63.811 62.300 -0.259 0.000 1.038 291 V CB -0.585 31.043 31.823 -0.326 0.000 0.651 291 V HN 0.648 nan 8.190 nan 0.000 0.450 292 K N -0.762 119.454 120.400 -0.306 0.000 2.211 292 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 292 K C 1.964 178.442 176.600 -0.204 0.000 1.050 292 K CA 1.548 57.701 56.287 -0.223 0.000 0.945 292 K CB -0.279 32.088 32.500 -0.223 0.000 0.732 292 K HN 0.587 nan 8.250 nan 0.000 0.451 293 F N 1.444 121.187 119.950 -0.346 0.000 2.128 293 F HA -0.108 4.419 4.527 0.000 0.000 0.295 293 F C 1.629 177.285 175.800 -0.241 0.000 1.100 293 F CA 1.179 58.960 58.000 -0.366 0.000 1.260 293 F CB -0.219 38.557 39.000 -0.374 0.000 1.009 293 F HN -0.086 nan 8.300 nan 0.000 0.476 294 L N 0.153 121.279 121.223 -0.163 0.000 2.042 294 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 294 L C 2.792 179.500 176.870 -0.270 0.000 1.076 294 L CA 1.352 56.055 54.840 -0.228 0.000 0.749 294 L CB -1.202 40.711 42.059 -0.245 0.000 0.893 294 L HN 0.296 nan 8.230 nan 0.000 0.432 295 A N -0.075 122.630 122.820 -0.192 0.000 1.933 295 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 295 A C 2.121 179.568 177.584 -0.228 0.000 1.175 295 A CA 1.347 53.312 52.037 -0.121 0.000 0.628 295 A CB -0.421 18.622 19.000 0.071 0.000 0.814 295 A HN 0.298 nan 8.150 nan 0.000 0.444 296 I N -0.118 120.249 120.570 -0.339 0.000 2.353 296 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 296 I C 2.449 178.214 176.117 -0.587 0.000 1.119 296 I CA 1.732 62.736 61.300 -0.494 0.000 1.417 296 I CB -1.953 35.767 38.000 -0.466 0.000 1.078 296 I HN 0.227 nan 8.210 nan 0.000 0.421 297 T N 1.041 115.246 114.554 -0.583 0.000 2.674 297 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 297 T C 1.950 176.454 174.700 -0.327 0.000 1.039 297 T CA 2.386 64.183 62.100 -0.504 0.000 1.150 297 T CB -0.540 67.953 68.868 -0.625 0.000 0.864 297 T HN 0.531 nan 8.240 nan 0.000 0.427 298 T N 0.473 114.859 114.554 -0.280 0.000 2.833 298 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 298 T C 1.701 176.275 174.700 -0.210 0.000 1.054 298 T CA 1.649 63.625 62.100 -0.206 0.000 1.135 298 T CB -0.542 68.217 68.868 -0.182 0.000 0.869 298 T HN 0.285 nan 8.240 nan 0.000 0.466 299 D N 0.182 120.431 120.400 -0.251 0.000 2.178 299 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 299 D C 2.007 178.214 176.300 -0.155 0.000 0.974 299 D CA 0.606 54.481 54.000 -0.208 0.000 0.841 299 D CB -0.609 40.086 40.800 -0.174 0.000 0.953 299 D HN 0.492 nan 8.370 nan 0.000 0.478 300 C N -0.219 118.954 119.300 -0.212 0.000 2.446 300 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 300 C C 2.776 177.718 174.990 -0.079 0.000 1.275 300 C CA 0.188 59.138 59.018 -0.113 0.000 1.727 300 C CB -1.112 26.541 27.740 -0.145 0.000 2.010 300 C HN 0.426 nan 8.230 nan 0.000 0.486 301 L N 0.510 121.671 121.223 -0.103 0.000 2.012 301 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 301 L C 2.924 179.761 176.870 -0.055 0.000 1.073 301 L CA 1.654 56.452 54.840 -0.071 0.000 0.748 301 L CB -0.921 41.090 42.059 -0.080 0.000 0.891 301 L HN 0.404 nan 8.230 nan 0.000 0.431 302 Q N 0.788 120.539 119.800 -0.083 0.000 2.124 302 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 302 Q C 2.137 178.119 176.000 -0.030 0.000 0.977 302 Q CA 1.734 57.494 55.803 -0.072 0.000 0.850 302 Q CB -0.125 28.522 28.738 -0.152 0.000 0.901 302 Q HN 0.586 nan 8.270 nan 0.000 0.429 303 I N 0.299 120.846 120.570 -0.038 0.000 2.546 303 I HA -0.249 3.921 4.170 -0.000 0.000 0.255 303 I C 2.158 178.289 176.117 0.023 0.000 1.163 303 I CA 0.542 61.834 61.300 -0.013 0.000 1.457 303 I CB -0.088 37.906 38.000 -0.010 0.000 1.092 303 I HN 0.160 nan 8.210 nan 0.000 0.434 304 L N 0.162 121.391 121.223 0.010 0.000 2.127 304 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 304 L C 2.747 179.633 176.870 0.025 0.000 1.080 304 L CA 0.978 55.825 54.840 0.012 0.000 0.768 304 L CB -0.485 41.572 42.059 -0.003 0.000 0.924 304 L HN 0.154 nan 8.230 nan 0.000 0.444 305 A N -0.877 121.961 122.820 0.030 0.000 1.930 305 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 305 A C 0.922 178.542 177.584 0.059 0.000 1.176 305 A CA 0.186 52.242 52.037 0.031 0.000 0.632 305 A CB -0.641 18.370 19.000 0.019 0.000 0.819 305 A HN 0.323 nan 8.150 nan 0.000 0.445 306 Y N 1.764 122.039 120.300 -0.042 0.000 2.846 306 Y HA 0.233 4.783 4.550 -0.000 0.000 0.352 306 Y C 1.351 177.232 175.900 -0.032 0.000 1.298 306 Y CA 0.560 58.636 58.100 -0.039 0.000 1.634 306 Y CB -0.629 37.805 38.460 -0.044 0.000 1.214 306 Y HN 0.613 nan 8.280 nan 0.000 0.529 307 G N 4.781 113.339 108.800 -0.403 0.000 2.273 307 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 307 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 307 G C -0.140 174.661 174.900 -0.164 0.000 1.047 307 G CA 0.328 45.211 45.100 -0.361 0.000 0.869 307 G HN 0.868 nan 8.290 nan 0.000 0.502 308 N N -0.374 118.268 118.700 -0.097 0.000 2.640 308 N HA 0.258 4.998 4.740 -0.000 0.000 0.262 308 N C 1.052 176.538 175.510 -0.040 0.000 1.174 308 N CA -0.393 52.625 53.050 -0.054 0.000 0.791 308 N CB 1.232 39.702 38.487 -0.028 0.000 1.279 308 N HN 0.110 nan 8.380 nan 0.000 0.535 309 Q N 1.761 121.536 119.800 -0.042 0.000 2.135 309 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 309 Q C 1.508 177.497 176.000 -0.019 0.000 0.981 309 Q CA 1.818 57.602 55.803 -0.031 0.000 0.856 309 Q CB 0.040 28.760 28.738 -0.030 0.000 0.902 309 Q HN 0.748 nan 8.270 nan 0.000 0.425 310 E N -0.919 119.271 120.200 -0.017 0.000 2.048 310 E HA -0.226 4.123 4.350 -0.000 0.000 0.202 310 E C 1.791 178.387 176.600 -0.007 0.000 1.021 310 E CA 1.756 58.150 56.400 -0.010 0.000 0.825 310 E CB -0.159 29.537 29.700 -0.007 0.000 0.756 310 E HN 0.399 nan 8.360 nan 0.000 0.454 311 S N 0.512 116.207 115.700 -0.007 0.000 2.382 311 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 311 S C 1.757 176.354 174.600 -0.004 0.000 1.027 311 S CA 1.224 59.422 58.200 -0.004 0.000 0.991 311 S CB -0.148 63.050 63.200 -0.003 0.000 0.823 311 S HN 0.248 nan 8.310 nan 0.000 0.469 312 K N 0.771 121.167 120.400 -0.007 0.000 2.009 312 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 312 K C 2.107 178.705 176.600 -0.003 0.000 1.049 312 K CA 1.116 57.400 56.287 -0.006 0.000 0.929 312 K CB -0.472 32.022 32.500 -0.009 0.000 0.714 312 K HN 0.159 nan 8.250 nan 0.000 0.440 313 L N 1.850 123.071 121.223 -0.004 0.000 2.012 313 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 313 L C 2.035 178.905 176.870 0.001 0.000 1.073 313 L CA 1.559 56.398 54.840 -0.002 0.000 0.748 313 L CB -0.358 41.700 42.059 -0.002 0.000 0.891 313 L HN 0.185 nan 8.230 nan 0.000 0.431 314 I N -0.962 119.608 120.570 0.001 0.000 2.208 314 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 314 I C 2.416 178.535 176.117 0.003 0.000 1.097 314 I CA 1.563 62.865 61.300 0.003 0.000 1.363 314 I CB -0.300 37.702 38.000 0.003 0.000 1.051 314 I HN 0.270 nan 8.210 nan 0.000 0.413 315 I N 0.146 120.716 120.570 0.001 0.000 2.163 315 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 315 I C 2.573 178.691 176.117 0.003 0.000 1.085 315 I CA 1.248 62.548 61.300 -0.000 0.000 1.347 315 I CB -0.393 37.604 38.000 -0.004 0.000 1.044 315 I HN 0.266 nan 8.210 nan 0.000 0.408 316 L N 1.505 122.729 121.223 0.003 0.000 2.042 316 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 316 L C 2.509 179.383 176.870 0.006 0.000 1.076 316 L CA 2.196 57.038 54.840 0.005 0.000 0.749 316 L CB -0.850 41.211 42.059 0.004 0.000 0.893 316 L HN 0.192 nan 8.230 nan 0.000 0.432 317 A N -1.815 121.008 122.820 0.006 0.000 2.067 317 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 317 A C 2.185 179.774 177.584 0.009 0.000 1.158 317 A CA 1.583 53.625 52.037 0.007 0.000 0.661 317 A CB -0.614 18.390 19.000 0.006 0.000 0.801 317 A HN 0.533 nan 8.150 nan 0.000 0.452 318 S N -1.421 114.284 115.700 0.009 0.000 2.575 318 S HA 0.377 4.847 4.470 -0.000 0.000 0.215 318 S C 1.241 175.849 174.600 0.013 0.000 0.966 318 S CA 0.608 58.814 58.200 0.011 0.000 0.911 318 S CB 0.117 63.323 63.200 0.010 0.000 0.780 318 S HN 1.590 nan 8.310 nan 0.000 0.514 319 G N 1.209 110.016 108.800 0.012 0.000 2.149 319 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 319 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 319 G C 0.833 175.741 174.900 0.014 0.000 1.018 319 G CA 0.186 45.294 45.100 0.014 0.000 0.728 319 G HN 0.582 nan 8.290 nan 0.000 0.508 320 G N 0.974 109.780 108.800 0.010 0.000 2.514 320 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 320 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 320 G C 0.171 175.077 174.900 0.009 0.000 1.198 320 G CA 1.836 46.939 45.100 0.006 0.000 0.780 320 G HN 0.533 nan 8.290 nan 0.000 0.565 321 P HA -0.222 nan 4.420 nan 0.000 0.216 321 P C 1.897 179.209 177.300 0.021 0.000 1.167 321 P CA 2.050 65.159 63.100 0.015 0.000 0.914 321 P CB -0.064 31.645 31.700 0.015 0.000 0.793 322 Q N -0.662 119.151 119.800 0.022 0.000 2.077 322 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 322 Q C 2.118 178.138 176.000 0.034 0.000 0.989 322 Q CA 2.314 58.133 55.803 0.027 0.000 0.853 322 Q CB -1.339 27.414 28.738 0.025 0.000 0.907 322 Q HN 0.133 nan 8.270 nan 0.000 0.418 323 A N -0.098 122.740 122.820 0.031 0.000 1.883 323 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 323 A C 2.101 179.708 177.584 0.039 0.000 1.186 323 A CA 1.753 53.812 52.037 0.037 0.000 0.624 323 A CB -0.876 18.140 19.000 0.027 0.000 0.822 323 A HN 0.449 nan 8.150 nan 0.000 0.444 324 L N -0.726 120.512 121.223 0.025 0.000 2.056 324 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 324 L C 2.499 179.395 176.870 0.043 0.000 1.078 324 L CA 0.880 55.732 54.840 0.019 0.000 0.749 324 L CB -0.606 41.453 42.059 0.000 0.000 0.901 324 L HN 0.230 nan 8.230 nan 0.000 0.433 325 V N 0.383 120.325 119.914 0.046 0.000 2.295 325 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 325 V C 2.085 178.228 176.094 0.081 0.000 1.049 325 V CA 2.220 64.556 62.300 0.059 0.000 1.024 325 V CB -0.876 30.975 31.823 0.047 0.000 0.648 325 V HN 0.514 nan 8.190 nan 0.000 0.447 326 N N 0.204 118.952 118.700 0.080 0.000 2.036 326 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 326 N C 1.883 177.492 175.510 0.165 0.000 1.037 326 N CA 1.732 54.843 53.050 0.102 0.000 0.855 326 N CB -0.302 38.244 38.487 0.099 0.000 1.033 326 N HN 0.389 nan 8.380 nan 0.000 0.423 327 I N 1.075 121.755 120.570 0.184 0.000 2.145 327 I HA -0.301 3.869 4.170 -0.000 0.000 0.244 327 I C 2.145 178.423 176.117 0.269 0.000 1.075 327 I CA 1.060 62.520 61.300 0.268 0.000 1.332 327 I CB -0.236 37.814 38.000 0.084 0.000 1.033 327 I HN 0.247 nan 8.210 nan 0.000 0.410 328 M N -0.083 119.620 119.600 0.172 0.000 2.279 328 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 328 M C 2.205 178.677 176.300 0.287 0.000 1.062 328 M CA 1.624 57.048 55.300 0.208 0.000 1.099 328 M CB -1.159 31.541 32.600 0.167 0.000 1.394 328 M HN 0.260 nan 8.290 nan 0.000 0.426 329 R N -1.237 119.371 120.500 0.180 0.000 2.173 329 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 329 R C 1.994 178.338 176.300 0.074 0.000 1.035 329 R CA 1.139 57.305 56.100 0.110 0.000 1.004 329 R CB -0.119 30.218 30.300 0.062 0.000 0.917 329 R HN 0.326 nan 8.270 nan 0.000 0.462 330 T N -0.192 114.411 114.554 0.082 0.000 2.837 330 T HA 0.039 4.389 4.350 -0.000 0.000 0.248 330 T C 0.130 174.711 174.700 -0.199 0.000 1.033 330 T CA 0.883 62.912 62.100 -0.119 0.000 1.150 330 T CB -0.102 68.572 68.868 -0.324 0.000 0.865 330 T HN -0.020 nan 8.240 nan 0.000 0.425 331 Y N 1.111 121.466 120.300 0.091 0.000 2.307 331 Y HA 0.382 4.932 4.550 0.000 0.000 0.324 331 Y C 1.765 177.741 175.900 0.126 0.000 1.238 331 Y CA -0.630 57.532 58.100 0.103 0.000 1.280 331 Y CB 0.522 39.047 38.460 0.108 0.000 1.248 331 Y HN -0.084 nan 8.280 nan 0.000 0.508 332 T N -0.280 114.441 114.554 0.277 0.000 3.042 332 T HA -0.069 4.281 4.350 -0.000 0.000 0.245 332 T C -0.103 174.717 174.700 0.200 0.000 1.029 332 T CA -0.025 62.197 62.100 0.204 0.000 1.120 332 T CB -0.342 68.617 68.868 0.151 0.000 0.917 332 T HN 0.459 nan 8.240 nan 0.000 0.467 333 Y N 4.483 124.858 120.300 0.124 0.000 2.847 333 Y HA -0.111 4.439 4.550 0.000 0.000 0.370 333 Y C 1.733 177.666 175.900 0.055 0.000 1.335 333 Y CA -0.857 57.291 58.100 0.078 0.000 1.693 333 Y CB 0.049 38.554 38.460 0.075 0.000 1.209 333 Y HN 0.125 nan 8.280 nan 0.000 0.517 334 E N 4.849 124.883 120.200 -0.276 0.000 2.153 334 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 334 E C 1.652 178.106 176.600 -0.242 0.000 0.988 334 E CA 1.545 57.808 56.400 -0.227 0.000 0.811 334 E CB 0.107 29.691 29.700 -0.193 0.000 0.746 334 E HN 0.851 nan 8.360 nan 0.000 0.466 335 K N 0.064 120.145 120.400 -0.531 0.000 2.057 335 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 335 K C 2.369 178.971 176.600 0.004 0.000 1.050 335 K CA 0.975 57.133 56.287 -0.215 0.000 0.935 335 K CB -0.141 32.159 32.500 -0.333 0.000 0.715 335 K HN 0.086 nan 8.250 nan 0.000 0.439 336 L N 1.461 122.667 121.223 -0.029 0.000 2.005 336 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 336 L C 1.905 178.771 176.870 -0.006 0.000 1.072 336 L CA 1.525 56.400 54.840 0.058 0.000 0.744 336 L CB -0.537 41.612 42.059 0.150 0.000 0.895 336 L HN 0.213 nan 8.230 nan 0.000 0.433 337 L N -1.625 119.591 121.223 -0.012 0.000 2.021 337 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 337 L C 2.458 179.300 176.870 -0.046 0.000 1.074 337 L CA 2.097 56.889 54.840 -0.080 0.000 0.760 337 L CB -0.916 41.028 42.059 -0.192 0.000 0.889 337 L HN 0.580 nan 8.230 nan 0.000 0.433 338 W N 0.956 122.151 121.300 -0.175 0.000 2.354 338 W HA -0.206 4.454 4.660 -0.000 0.000 0.315 338 W C 2.595 179.054 176.519 -0.100 0.000 1.206 338 W CA 2.161 59.421 57.345 -0.141 0.000 1.290 338 W CB -0.765 28.611 29.460 -0.140 0.000 1.152 338 W HN -0.042 nan 8.180 nan 0.000 0.489 339 T N 0.562 114.908 114.554 -0.347 0.000 2.607 339 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 339 T C 1.636 176.123 174.700 -0.355 0.000 1.049 339 T CA 2.975 64.753 62.100 -0.538 0.000 1.162 339 T CB -1.033 67.656 68.868 -0.298 0.000 0.863 339 T HN 0.192 nan 8.240 nan 0.000 0.424 340 T N 2.346 116.776 114.554 -0.207 0.000 2.635 340 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 340 T C 2.412 177.032 174.700 -0.132 0.000 1.040 340 T CA 1.975 63.990 62.100 -0.142 0.000 1.156 340 T CB -0.712 68.104 68.868 -0.085 0.000 0.863 340 T HN 0.640 nan 8.240 nan 0.000 0.430 341 S N 1.800 117.420 115.700 -0.133 0.000 2.419 341 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 341 S C 2.005 176.539 174.600 -0.111 0.000 1.019 341 S CA 0.823 58.968 58.200 -0.090 0.000 0.982 341 S CB -0.412 62.750 63.200 -0.063 0.000 0.789 341 S HN 0.491 nan 8.310 nan 0.000 0.490 342 R N 0.610 120.968 120.500 -0.237 0.000 2.073 342 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 342 R C 2.346 178.574 176.300 -0.120 0.000 1.120 342 R CA 1.382 57.348 56.100 -0.223 0.000 0.967 342 R CB -0.773 29.255 30.300 -0.453 0.000 0.862 342 R HN 0.395 nan 8.270 nan 0.000 0.436 343 V N 1.678 121.512 119.914 -0.134 0.000 2.407 343 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 343 V C 2.295 178.370 176.094 -0.031 0.000 1.055 343 V CA 1.596 63.851 62.300 -0.075 0.000 1.049 343 V CB -0.506 31.265 31.823 -0.086 0.000 0.662 343 V HN 0.258 nan 8.190 nan 0.000 0.455 344 L N -0.093 121.114 121.223 -0.028 0.000 2.093 344 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 344 L C 2.611 179.497 176.870 0.027 0.000 1.085 344 L CA 1.769 56.610 54.840 0.002 0.000 0.755 344 L CB -0.546 41.517 42.059 0.007 0.000 0.904 344 L HN 0.328 nan 8.230 nan 0.000 0.435 345 K N 0.295 120.718 120.400 0.039 0.000 2.026 345 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 345 K C 1.991 178.633 176.600 0.070 0.000 1.048 345 K CA 1.607 57.944 56.287 0.084 0.000 0.929 345 K CB -0.090 32.491 32.500 0.136 0.000 0.713 345 K HN 0.066 nan 8.250 nan 0.000 0.439 346 V N 1.824 121.775 119.914 0.062 0.000 2.469 346 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 346 V C 2.186 178.299 176.094 0.031 0.000 1.064 346 V CA 1.535 63.874 62.300 0.065 0.000 1.066 346 V CB -0.305 31.572 31.823 0.090 0.000 0.667 346 V HN 0.352 nan 8.190 nan 0.000 0.461 347 L N 0.212 121.450 121.223 0.024 0.000 2.307 347 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 347 L C 2.452 179.332 176.870 0.017 0.000 1.099 347 L CA 1.133 55.981 54.840 0.014 0.000 0.816 347 L CB -0.471 41.594 42.059 0.010 0.000 0.952 347 L HN 0.502 nan 8.230 nan 0.000 0.455 348 S N -0.146 115.571 115.700 0.028 0.000 2.595 348 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 348 S C 1.590 176.205 174.600 0.026 0.000 0.974 348 S CA 0.771 58.990 58.200 0.032 0.000 0.942 348 S CB -0.566 62.663 63.200 0.048 0.000 0.766 348 S HN 0.349 nan 8.310 nan 0.000 0.536 349 V N -1.823 118.101 119.914 0.017 0.000 3.590 349 V HA 0.321 4.441 4.120 -0.000 0.000 0.265 349 V C 1.198 177.291 176.094 -0.002 0.000 1.239 349 V CA -0.275 62.029 62.300 0.006 0.000 1.117 349 V CB -1.242 30.577 31.823 -0.005 0.000 0.818 349 V HN 0.627 nan 8.190 nan 0.000 0.451 350 C N 3.403 122.702 119.300 -0.000 0.000 2.540 350 C HA 0.441 4.901 4.460 -0.000 0.000 0.377 350 C C 2.514 177.505 174.990 0.001 0.000 1.274 350 C CA 0.393 59.408 59.018 -0.004 0.000 1.718 350 C CB -0.428 27.309 27.740 -0.004 0.000 2.391 350 C HN 0.777 nan 8.230 nan 0.000 0.565 351 S N 4.167 119.866 115.700 -0.001 0.000 2.413 351 S HA -0.175 4.295 4.470 -0.000 0.000 0.237 351 S C 1.663 176.265 174.600 0.003 0.000 1.044 351 S CA 2.116 60.317 58.200 0.002 0.000 1.024 351 S CB -0.354 62.846 63.200 -0.000 0.000 0.829 351 S HN 0.861 nan 8.310 nan 0.000 0.475 352 S N 2.302 118.003 115.700 0.002 0.000 2.356 352 S HA 0.059 4.529 4.470 -0.000 0.000 0.219 352 S C 1.936 176.540 174.600 0.006 0.000 1.036 352 S CA 0.574 58.776 58.200 0.003 0.000 0.965 352 S CB -0.549 62.652 63.200 0.001 0.000 0.864 352 S HN 0.555 nan 8.310 nan 0.000 0.471 353 N N 1.600 120.303 118.700 0.005 0.000 2.084 353 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 353 N C 1.715 177.232 175.510 0.011 0.000 1.030 353 N CA 0.955 54.009 53.050 0.008 0.000 0.849 353 N CB -0.297 38.195 38.487 0.007 0.000 1.012 353 N HN 0.373 nan 8.380 nan 0.000 0.423 354 K N 0.988 121.395 120.400 0.013 0.000 2.030 354 K HA -0.202 4.118 4.320 -0.000 0.000 0.222 354 K C -0.847 175.763 176.600 0.016 0.000 1.056 354 K CA 2.098 58.394 56.287 0.016 0.000 0.957 354 K CB -0.793 31.717 32.500 0.016 0.000 0.727 354 K HN 0.103 nan 8.250 nan 0.000 0.452 355 P HA -0.181 nan 4.420 nan 0.000 0.215 355 P C 0.938 178.246 177.300 0.013 0.000 1.157 355 P CA 2.115 65.222 63.100 0.013 0.000 0.874 355 P CB -0.084 31.622 31.700 0.010 0.000 0.790 356 A N -0.599 122.228 122.820 0.012 0.000 1.908 356 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 356 A C 2.218 179.811 177.584 0.015 0.000 1.181 356 A CA 1.631 53.676 52.037 0.013 0.000 0.627 356 A CB -1.718 17.289 19.000 0.012 0.000 0.818 356 A HN 0.115 nan 8.150 nan 0.000 0.445 357 I N -0.415 120.166 120.570 0.017 0.000 2.264 357 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 357 I C 2.321 178.451 176.117 0.021 0.000 1.111 357 I CA 1.268 62.581 61.300 0.020 0.000 1.382 357 I CB -0.371 37.643 38.000 0.023 0.000 1.060 357 I HN 0.180 nan 8.210 nan 0.000 0.418 358 V N 0.273 120.198 119.914 0.019 0.000 2.244 358 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 358 V C 2.494 178.597 176.094 0.014 0.000 1.042 358 V CA 1.647 63.957 62.300 0.017 0.000 1.006 358 V CB -0.638 31.194 31.823 0.015 0.000 0.641 358 V HN 0.358 nan 8.190 nan 0.000 0.446 359 E N 0.586 120.794 120.200 0.013 0.000 2.108 359 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 359 E C 2.132 178.739 176.600 0.013 0.000 1.022 359 E CA 1.814 58.221 56.400 0.012 0.000 0.823 359 E CB -0.500 29.207 29.700 0.011 0.000 0.744 359 E HN 0.571 nan 8.360 nan 0.000 0.456 360 A N 0.056 122.886 122.820 0.016 0.000 2.264 360 A HA 0.123 4.443 4.320 -0.000 0.000 0.207 360 A C 1.538 179.133 177.584 0.019 0.000 1.196 360 A CA 1.137 53.185 52.037 0.018 0.000 0.778 360 A CB -0.707 18.306 19.000 0.021 0.000 0.779 360 A HN 0.311 nan 8.150 nan 0.000 0.483 361 G N -1.802 107.008 108.800 0.016 0.000 2.249 361 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.273 361 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.273 361 G C 1.033 175.945 174.900 0.020 0.000 1.036 361 G CA 0.598 45.707 45.100 0.014 0.000 0.824 361 G HN 1.224 nan 8.290 nan 0.000 0.504 362 G N -0.502 108.313 108.800 0.025 0.000 2.430 362 G HA2 0.072 4.032 3.960 -0.000 0.000 0.216 362 G HA3 0.072 4.032 3.960 -0.000 0.000 0.216 362 G C 1.756 176.677 174.900 0.034 0.000 1.146 362 G CA 1.200 46.321 45.100 0.034 0.000 0.793 362 G HN 0.545 nan 8.290 nan 0.000 0.537 363 M N -0.034 119.582 119.600 0.027 0.000 2.108 363 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 363 M C 2.770 179.081 176.300 0.019 0.000 1.066 363 M CA 1.471 56.786 55.300 0.025 0.000 1.107 363 M CB -0.202 32.410 32.600 0.020 0.000 1.356 363 M HN 0.176 nan 8.290 nan 0.000 0.406 364 Q N 0.166 119.973 119.800 0.011 0.000 2.046 364 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 364 Q C 2.225 178.225 176.000 -0.001 0.000 0.975 364 Q CA 2.007 57.810 55.803 -0.000 0.000 0.836 364 Q CB -0.604 28.132 28.738 -0.004 0.000 0.896 364 Q HN 0.558 nan 8.270 nan 0.000 0.428 365 A N 0.785 123.616 122.820 0.017 0.000 1.851 365 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 365 A C 2.107 179.724 177.584 0.055 0.000 1.195 365 A CA 1.525 53.581 52.037 0.033 0.000 0.622 365 A CB -1.035 18.003 19.000 0.063 0.000 0.831 365 A HN 0.358 nan 8.150 nan 0.000 0.444 366 L N -0.618 120.653 121.223 0.080 0.000 2.051 366 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 366 L C 2.741 179.657 176.870 0.077 0.000 1.076 366 L CA 1.297 56.206 54.840 0.116 0.000 0.758 366 L CB -0.988 41.115 42.059 0.074 0.000 0.890 366 L HN 0.541 nan 8.230 nan 0.000 0.433 367 G N -0.055 108.753 108.800 0.013 0.000 2.501 367 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 367 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 367 G C 1.463 176.313 174.900 -0.085 0.000 1.114 367 G CA 0.297 45.384 45.100 -0.022 0.000 0.757 367 G HN 0.342 nan 8.290 nan 0.000 0.559 368 L N -0.052 121.058 121.223 -0.187 0.000 2.622 368 L HA 0.123 4.463 4.340 -0.000 0.000 0.233 368 L C 1.467 177.988 176.870 -0.582 0.000 1.156 368 L CA 0.370 54.982 54.840 -0.381 0.000 0.866 368 L CB -0.156 41.600 42.059 -0.504 0.000 0.980 368 L HN 0.269 nan 8.230 nan 0.000 0.448 369 H N -1.628 117.439 119.070 -0.006 0.000 3.078 369 H HA 0.228 4.784 4.556 -0.000 0.000 0.263 369 H C 1.868 177.180 175.328 -0.026 0.000 1.177 369 H CA -0.106 55.936 56.048 -0.011 0.000 1.128 369 H CB 0.684 30.445 29.762 -0.002 0.000 1.623 369 H HN 0.251 nan 8.280 nan 0.000 0.592 370 L N 1.183 122.428 121.223 0.037 0.000 2.353 370 L HA -0.078 4.262 4.340 -0.000 0.000 0.220 370 L C 1.705 178.571 176.870 -0.008 0.000 1.133 370 L CA 1.815 56.658 54.840 0.004 0.000 0.798 370 L CB -0.170 41.882 42.059 -0.011 0.000 0.922 370 L HN 0.228 nan 8.230 nan 0.000 0.445 371 T N -5.852 108.700 114.554 -0.003 0.000 3.182 371 T HA 0.112 4.462 4.350 -0.000 0.000 0.277 371 T C 0.160 174.859 174.700 -0.001 0.000 1.013 371 T CA -0.584 61.511 62.100 -0.010 0.000 0.900 371 T CB -0.152 68.707 68.868 -0.015 0.000 1.098 371 T HN 0.032 nan 8.240 nan 0.000 0.543 372 D N 3.138 123.550 120.400 0.019 0.000 2.414 372 D HA 0.162 4.802 4.640 -0.000 0.000 0.242 372 D C -0.578 175.716 176.300 -0.011 0.000 1.129 372 D CA -1.661 52.354 54.000 0.026 0.000 0.885 372 D CB 1.293 42.133 40.800 0.067 0.000 1.198 372 D HN -0.000 nan 8.370 nan 0.000 0.437 373 P HA -0.165 nan 4.420 nan 0.000 0.217 373 P C 0.252 177.518 177.300 -0.057 0.000 1.148 373 P CA 0.582 63.662 63.100 -0.034 0.000 0.828 373 P CB 0.024 31.706 31.700 -0.031 0.000 0.783 374 S N -0.232 115.428 115.700 -0.067 0.000 2.498 374 S HA 0.012 4.482 4.470 -0.000 0.000 0.281 374 S C 1.263 175.798 174.600 -0.108 0.000 1.265 374 S CA -0.315 57.820 58.200 -0.109 0.000 1.071 374 S CB 0.635 63.755 63.200 -0.132 0.000 0.894 374 S HN -0.073 nan 8.310 nan 0.000 0.491 375 Q N 4.922 124.647 119.800 -0.125 0.000 2.163 375 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 375 Q C 2.223 178.133 176.000 -0.149 0.000 0.954 375 Q CA 1.651 57.383 55.803 -0.118 0.000 0.851 375 Q CB -0.139 28.541 28.738 -0.097 0.000 0.928 375 Q HN 0.904 nan 8.270 nan 0.000 0.459 376 R N -0.268 120.120 120.500 -0.186 0.000 2.120 376 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 376 R C 1.889 178.145 176.300 -0.073 0.000 1.123 376 R CA 1.433 57.423 56.100 -0.184 0.000 0.975 376 R CB -0.753 29.295 30.300 -0.419 0.000 0.866 376 R HN 0.303 nan 8.270 nan 0.000 0.446 377 L N 1.346 122.517 121.223 -0.086 0.000 2.005 377 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 377 L C 2.210 179.052 176.870 -0.048 0.000 1.072 377 L CA 1.444 56.295 54.840 0.019 0.000 0.744 377 L CB -0.457 41.584 42.059 -0.031 0.000 0.895 377 L HN 0.049 nan 8.230 nan 0.000 0.433 378 V N -0.071 119.789 119.914 -0.090 0.000 2.332 378 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 378 V C 2.621 178.563 176.094 -0.253 0.000 1.055 378 V CA 2.110 64.340 62.300 -0.116 0.000 1.038 378 V CB -0.881 30.882 31.823 -0.100 0.000 0.651 378 V HN 0.570 nan 8.190 nan 0.000 0.450 379 Q N -0.039 119.521 119.800 -0.399 0.000 2.030 379 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 379 Q C 2.307 177.658 176.000 -1.082 0.000 0.986 379 Q CA 1.744 57.008 55.803 -0.897 0.000 0.843 379 Q CB -0.311 27.798 28.738 -1.048 0.000 0.904 379 Q HN 0.653 nan 8.270 nan 0.000 0.420 380 N N 0.037 118.408 118.700 -0.549 0.000 2.205 380 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 380 N C 1.787 177.250 175.510 -0.078 0.000 1.015 380 N CA 1.073 54.028 53.050 -0.159 0.000 0.862 380 N CB -0.158 38.354 38.487 0.043 0.000 0.986 380 N HN 0.306 nan 8.380 nan 0.000 0.429 381 C N 0.844 120.076 119.300 -0.114 0.000 2.453 381 C HA 0.035 4.495 4.460 -0.000 0.000 0.277 381 C C 2.871 177.842 174.990 -0.033 0.000 1.262 381 C CA 0.064 59.063 59.018 -0.031 0.000 1.718 381 C CB -1.118 26.624 27.740 0.003 0.000 2.031 381 C HN 0.401 nan 8.230 nan 0.000 0.480 382 L N -0.356 120.788 121.223 -0.132 0.000 2.017 382 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 382 L C 2.707 179.621 176.870 0.072 0.000 1.073 382 L CA 1.596 56.389 54.840 -0.079 0.000 0.745 382 L CB -0.648 41.306 42.059 -0.175 0.000 0.894 382 L HN 0.496 nan 8.230 nan 0.000 0.432 383 W N -0.024 121.300 121.300 0.040 0.000 2.402 383 W HA -0.082 4.578 4.660 0.000 0.000 0.286 383 W C 2.590 179.128 176.519 0.031 0.000 1.221 383 W CA 1.014 58.380 57.345 0.035 0.000 1.257 383 W CB -1.598 27.885 29.460 0.038 0.000 1.120 383 W HN 0.149 nan 8.180 nan 0.000 0.551 384 T N 1.130 115.827 114.554 0.240 0.000 2.732 384 T HA -0.081 4.269 4.350 -0.000 0.000 0.261 384 T C 2.155 176.920 174.700 0.109 0.000 1.040 384 T CA 0.987 63.175 62.100 0.148 0.000 1.145 384 T CB -0.601 68.327 68.868 0.101 0.000 0.866 384 T HN -0.032 nan 8.240 nan 0.000 0.427 385 L N 0.781 122.059 121.223 0.091 0.000 2.127 385 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 385 L C 2.829 179.748 176.870 0.081 0.000 1.089 385 L CA 1.250 56.132 54.840 0.070 0.000 0.757 385 L CB -0.433 41.657 42.059 0.052 0.000 0.899 385 L HN 0.216 nan 8.230 nan 0.000 0.434 386 R N 0.516 121.085 120.500 0.114 0.000 2.088 386 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 386 R C 2.073 178.427 176.300 0.089 0.000 1.136 386 R CA 2.133 58.302 56.100 0.116 0.000 0.926 386 R CB -0.212 30.190 30.300 0.169 0.000 0.837 386 R HN 0.397 nan 8.270 nan 0.000 0.429 387 N N 0.698 119.454 118.700 0.093 0.000 2.272 387 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 387 N C 1.885 177.426 175.510 0.052 0.000 1.014 387 N CA 1.245 54.334 53.050 0.065 0.000 0.870 387 N CB -0.194 38.331 38.487 0.062 0.000 0.975 387 N HN 0.342 nan 8.380 nan 0.000 0.433 388 L N 0.793 122.049 121.223 0.056 0.000 2.049 388 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 388 L C 2.526 179.419 176.870 0.038 0.000 1.074 388 L CA 1.096 55.962 54.840 0.043 0.000 0.749 388 L CB -0.749 41.336 42.059 0.043 0.000 0.907 388 L HN 0.182 nan 8.230 nan 0.000 0.439 389 S N -0.435 115.291 115.700 0.043 0.000 2.407 389 S HA -0.297 4.173 4.470 -0.000 0.000 0.235 389 S C 1.492 176.114 174.600 0.037 0.000 1.036 389 S CA 1.558 59.781 58.200 0.039 0.000 1.013 389 S CB -0.660 62.568 63.200 0.046 0.000 0.820 389 S HN 0.489 nan 8.310 nan 0.000 0.476 390 D N 2.941 123.366 120.400 0.041 0.000 2.564 390 D HA -0.140 4.500 4.640 -0.000 0.000 0.209 390 D C 0.521 176.838 176.300 0.028 0.000 1.075 390 D CA 2.177 56.200 54.000 0.038 0.000 0.922 390 D CB -0.575 40.246 40.800 0.036 0.000 1.186 390 D HN 0.709 nan 8.370 nan 0.000 0.487 391 A N -0.916 121.918 122.820 0.023 0.000 2.318 391 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 391 A C -0.914 176.679 177.584 0.015 0.000 1.159 391 A CA 0.130 52.176 52.037 0.016 0.000 0.799 391 A CB 1.733 20.742 19.000 0.015 0.000 1.194 391 A HN 0.588 nan 8.150 nan 0.000 0.479 392 A N 1.458 124.284 122.820 0.011 0.000 2.574 392 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 392 A C -0.363 177.226 177.584 0.008 0.000 1.062 392 A CA -0.454 51.590 52.037 0.010 0.000 0.686 392 A CB 0.935 19.942 19.000 0.011 0.000 1.285 392 A HN 0.768 nan 8.150 nan 0.000 0.403 393 T N 2.990 117.549 114.554 0.009 0.000 2.723 393 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 393 T C 0.003 174.707 174.700 0.007 0.000 0.925 393 T CA -0.137 61.969 62.100 0.010 0.000 1.030 393 T CB -0.083 68.791 68.868 0.010 0.000 0.905 393 T HN 0.530 nan 8.240 nan 0.000 0.502 394 K N 4.382 124.786 120.400 0.007 0.000 2.362 394 K HA -0.103 4.217 4.320 -0.000 0.000 0.261 394 K C 0.848 177.446 176.600 -0.005 0.000 1.195 394 K CA 0.287 56.574 56.287 -0.001 0.000 1.233 394 K CB 0.168 32.671 32.500 0.005 0.000 0.795 394 K HN 0.503 nan 8.250 nan 0.000 0.498 395 Q N 2.334 122.129 119.800 -0.009 0.000 2.162 395 Q HA 0.269 4.609 4.340 -0.000 0.000 0.197 395 Q C 0.172 176.160 176.000 -0.019 0.000 1.013 395 Q CA -0.179 55.618 55.803 -0.009 0.000 1.040 395 Q CB 1.092 29.827 28.738 -0.005 0.000 1.114 395 Q HN 0.536 nan 8.270 nan 0.000 0.547 396 E N -1.580 118.610 120.200 -0.017 0.000 2.355 396 E HA 0.491 4.841 4.350 -0.000 0.000 0.261 396 E C 0.012 176.599 176.600 -0.022 0.000 0.943 396 E CA -0.504 55.881 56.400 -0.024 0.000 0.806 396 E CB 1.187 30.874 29.700 -0.021 0.000 1.286 396 E HN 0.784 nan 8.360 nan 0.000 0.424 397 G N 0.790 109.575 108.800 -0.026 0.000 2.175 397 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 397 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 397 G C 0.758 175.644 174.900 -0.025 0.000 0.979 397 G CA 0.510 45.596 45.100 -0.023 0.000 0.663 397 G HN 0.342 nan 8.290 nan 0.000 0.533 398 M N 0.165 119.748 119.600 -0.029 0.000 2.722 398 M HA 0.104 4.584 4.480 -0.000 0.000 0.238 398 M C 1.842 178.123 176.300 -0.032 0.000 1.098 398 M CA 1.230 56.513 55.300 -0.028 0.000 1.062 398 M CB -0.521 32.060 32.600 -0.031 0.000 1.573 398 M HN 0.656 nan 8.290 nan 0.000 0.531 399 E N 0.624 120.803 120.200 -0.034 0.000 2.028 399 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 399 E C 2.064 178.647 176.600 -0.028 0.000 0.988 399 E CA 1.489 57.868 56.400 -0.035 0.000 0.799 399 E CB -0.103 29.577 29.700 -0.034 0.000 0.755 399 E HN 0.485 nan 8.360 nan 0.000 0.447 400 G N 1.440 110.224 108.800 -0.027 0.000 2.446 400 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 400 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 400 G C 1.521 176.406 174.900 -0.026 0.000 1.168 400 G CA 1.071 46.155 45.100 -0.027 0.000 0.771 400 G HN 0.319 nan 8.290 nan 0.000 0.551 401 L N 0.469 121.678 121.223 -0.023 0.000 2.005 401 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 401 L C 2.780 179.641 176.870 -0.015 0.000 1.072 401 L CA 1.378 56.207 54.840 -0.019 0.000 0.744 401 L CB -0.574 41.478 42.059 -0.013 0.000 0.895 401 L HN 0.226 nan 8.230 nan 0.000 0.433 402 L N -0.395 120.818 121.223 -0.017 0.000 2.013 402 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 402 L C 2.569 179.430 176.870 -0.015 0.000 1.073 402 L CA 1.573 56.404 54.840 -0.015 0.000 0.753 402 L CB -1.624 40.421 42.059 -0.023 0.000 0.890 402 L HN 0.504 nan 8.230 nan 0.000 0.432 403 G N -0.979 107.809 108.800 -0.019 0.000 2.446 403 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 403 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 403 G C 1.558 176.448 174.900 -0.016 0.000 1.168 403 G CA 1.406 46.495 45.100 -0.017 0.000 0.771 403 G HN 0.311 nan 8.290 nan 0.000 0.551 404 T N 1.143 115.686 114.554 -0.018 0.000 2.833 404 T HA 0.012 4.362 4.350 -0.000 0.000 0.269 404 T C 2.397 177.089 174.700 -0.013 0.000 1.054 404 T CA 0.764 62.853 62.100 -0.018 0.000 1.135 404 T CB -0.114 68.739 68.868 -0.024 0.000 0.869 404 T HN 0.158 nan 8.240 nan 0.000 0.466 405 L N 0.256 121.474 121.223 -0.009 0.000 2.044 405 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 405 L C 2.607 179.476 176.870 -0.003 0.000 1.075 405 L CA 0.675 55.513 54.840 -0.003 0.000 0.747 405 L CB -0.576 41.485 42.059 0.004 0.000 0.903 405 L HN 0.090 nan 8.230 nan 0.000 0.435 406 V N -0.207 119.704 119.914 -0.005 0.000 2.568 406 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 406 V C 2.470 178.558 176.094 -0.009 0.000 1.072 406 V CA 1.703 63.999 62.300 -0.007 0.000 1.084 406 V CB -0.368 31.448 31.823 -0.010 0.000 0.676 406 V HN 0.509 nan 8.190 nan 0.000 0.469 407 Q N -0.680 119.114 119.800 -0.010 0.000 2.083 407 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 407 Q C 2.178 178.172 176.000 -0.009 0.000 0.969 407 Q CA 1.205 57.002 55.803 -0.011 0.000 0.838 407 Q CB -0.033 28.698 28.738 -0.012 0.000 0.900 407 Q HN 0.579 nan 8.270 nan 0.000 0.436 408 L N 0.689 121.907 121.223 -0.008 0.000 2.456 408 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 408 L C 2.027 178.895 176.870 -0.003 0.000 1.148 408 L CA 0.289 55.125 54.840 -0.007 0.000 0.825 408 L CB -0.259 41.796 42.059 -0.007 0.000 0.937 408 L HN 0.284 nan 8.230 nan 0.000 0.450 409 L N -0.103 121.119 121.223 -0.002 0.000 2.353 409 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 409 L C 2.079 178.948 176.870 -0.001 0.000 1.133 409 L CA 1.029 55.870 54.840 0.000 0.000 0.798 409 L CB -0.469 41.589 42.059 -0.002 0.000 0.922 409 L HN 0.333 nan 8.230 nan 0.000 0.445 410 G N -1.732 107.066 108.800 -0.004 0.000 3.277 410 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.243 410 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.243 410 G C 0.648 175.546 174.900 -0.003 0.000 1.107 410 G CA -0.046 45.053 45.100 -0.003 0.000 0.771 410 G HN 0.188 nan 8.290 nan 0.000 0.544 411 S N 0.438 116.136 115.700 -0.003 0.000 2.555 411 S HA -0.047 4.423 4.470 -0.000 0.000 0.264 411 S C 1.694 176.293 174.600 -0.002 0.000 1.378 411 S CA 1.022 59.219 58.200 -0.004 0.000 0.996 411 S CB 0.675 63.872 63.200 -0.005 0.000 0.869 411 S HN 0.523 nan 8.310 nan 0.000 0.546 412 D N 0.303 120.701 120.400 -0.004 0.000 2.271 412 D HA 0.052 4.692 4.640 -0.000 0.000 0.206 412 D C 0.128 176.428 176.300 -0.000 0.000 0.967 412 D CA 0.141 54.139 54.000 -0.002 0.000 0.867 412 D CB -0.135 40.663 40.800 -0.005 0.000 0.960 412 D HN 0.424 nan 8.370 nan 0.000 0.509 413 D N 0.114 120.513 120.400 -0.002 0.000 2.317 413 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 413 D C 0.622 176.926 176.300 0.008 0.000 1.174 413 D CA -0.461 53.540 54.000 0.002 0.000 0.866 413 D CB 1.005 41.803 40.800 -0.004 0.000 1.127 413 D HN 0.052 nan 8.370 nan 0.000 0.467 414 I N 4.253 124.831 120.570 0.013 0.000 2.928 414 I HA -0.040 4.130 4.170 -0.000 0.000 0.266 414 I C 1.691 177.825 176.117 0.028 0.000 1.234 414 I CA 0.805 62.117 61.300 0.019 0.000 1.483 414 I CB -0.400 37.611 38.000 0.019 0.000 1.097 414 I HN 0.539 nan 8.210 nan 0.000 0.455 415 N N -0.894 117.825 118.700 0.031 0.000 2.409 415 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 415 N C 1.686 177.222 175.510 0.042 0.000 1.032 415 N CA 0.674 53.754 53.050 0.049 0.000 0.898 415 N CB 0.323 38.845 38.487 0.058 0.000 0.971 415 N HN 0.207 nan 8.380 nan 0.000 0.441 416 V N 0.265 120.190 119.914 0.018 0.000 2.379 416 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 416 V C 2.275 178.378 176.094 0.015 0.000 1.035 416 V CA 0.892 63.194 62.300 0.004 0.000 1.035 416 V CB -0.229 31.587 31.823 -0.012 0.000 0.673 416 V HN 0.111 nan 8.190 nan 0.000 0.457 417 V N 0.557 120.480 119.914 0.015 0.000 2.380 417 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 417 V C 2.581 178.691 176.094 0.027 0.000 1.063 417 V CA 2.717 65.028 62.300 0.017 0.000 1.055 417 V CB -1.247 30.585 31.823 0.015 0.000 0.657 417 V HN 0.640 nan 8.190 nan 0.000 0.455 418 T N -1.535 113.041 114.554 0.037 0.000 2.777 418 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 418 T C 1.930 176.665 174.700 0.059 0.000 1.040 418 T CA 1.852 63.981 62.100 0.048 0.000 1.141 418 T CB -0.507 68.396 68.868 0.058 0.000 0.868 418 T HN 0.528 nan 8.240 nan 0.000 0.444 419 C N 1.481 120.821 119.300 0.067 0.000 2.457 419 C HA 0.217 4.677 4.460 -0.000 0.000 0.278 419 C C 3.239 178.262 174.990 0.055 0.000 1.309 419 C CA 0.221 59.286 59.018 0.079 0.000 1.735 419 C CB -1.345 26.446 27.740 0.086 0.000 1.992 419 C HN 0.660 nan 8.230 nan 0.000 0.493 420 A N 0.434 123.275 122.820 0.036 0.000 1.933 420 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 420 A C 2.326 179.930 177.584 0.033 0.000 1.175 420 A CA 1.997 54.050 52.037 0.027 0.000 0.628 420 A CB -0.749 18.260 19.000 0.015 0.000 0.814 420 A HN 0.560 nan 8.150 nan 0.000 0.444 421 A N -0.411 122.429 122.820 0.034 0.000 1.873 421 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 421 A C 2.438 180.048 177.584 0.044 0.000 1.186 421 A CA 1.881 53.938 52.037 0.034 0.000 0.616 421 A CB -1.432 17.586 19.000 0.030 0.000 0.823 421 A HN 0.727 nan 8.150 nan 0.000 0.442 422 G N -0.176 108.656 108.800 0.054 0.000 2.422 422 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 422 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 422 G C 1.495 176.437 174.900 0.069 0.000 1.146 422 G CA 1.125 46.263 45.100 0.063 0.000 0.769 422 G HN 0.478 nan 8.290 nan 0.000 0.547 423 I N 0.111 120.719 120.570 0.064 0.000 2.439 423 I HA -0.025 4.145 4.170 -0.000 0.000 0.251 423 I C 2.558 178.709 176.117 0.057 0.000 1.139 423 I CA 0.411 61.747 61.300 0.060 0.000 1.438 423 I CB -0.050 37.981 38.000 0.052 0.000 1.085 423 I HN 0.133 nan 8.210 nan 0.000 0.427 424 L N -0.555 120.701 121.223 0.055 0.000 2.109 424 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 424 L C 2.701 179.632 176.870 0.103 0.000 1.086 424 L CA 0.905 55.781 54.840 0.060 0.000 0.760 424 L CB -0.436 41.650 42.059 0.045 0.000 0.910 424 L HN 0.193 nan 8.230 nan 0.000 0.437 425 S N 0.136 115.903 115.700 0.112 0.000 2.353 425 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 425 S C 1.856 176.601 174.600 0.242 0.000 1.035 425 S CA 1.583 59.896 58.200 0.189 0.000 1.025 425 S CB -0.196 63.069 63.200 0.109 0.000 0.902 425 S HN 0.431 nan 8.310 nan 0.000 0.440 426 N N 1.185 119.967 118.700 0.138 0.000 2.069 426 N HA -0.043 4.697 4.740 -0.000 0.000 0.191 426 N C 1.769 177.309 175.510 0.051 0.000 1.031 426 N CA 1.349 54.453 53.050 0.090 0.000 0.852 426 N CB -0.547 37.981 38.487 0.069 0.000 1.018 426 N HN 0.418 nan 8.380 nan 0.000 0.423 427 L N 0.772 122.025 121.223 0.050 0.000 2.362 427 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 427 L C 2.076 178.949 176.870 0.005 0.000 1.134 427 L CA 1.096 55.949 54.840 0.022 0.000 0.807 427 L CB -0.458 41.613 42.059 0.020 0.000 0.927 427 L HN 0.333 nan 8.230 nan 0.000 0.447 428 T N -5.428 109.144 114.554 0.030 0.000 2.990 428 T HA -0.017 4.333 4.350 -0.000 0.000 0.249 428 T C 1.010 175.590 174.700 -0.201 0.000 1.039 428 T CA -0.275 61.823 62.100 -0.004 0.000 1.036 428 T CB -0.527 68.412 68.868 0.118 0.000 0.994 428 T HN 0.216 nan 8.240 nan 0.000 0.489 429 C N 4.166 123.234 119.300 -0.386 0.000 2.757 429 C HA 0.276 4.736 4.460 -0.000 0.000 0.394 429 C C 0.816 175.619 174.990 -0.313 0.000 1.311 429 C CA 0.050 58.626 59.018 -0.738 0.000 1.323 429 C CB -2.777 24.734 27.740 -0.382 0.000 2.159 429 C HN 0.803 nan 8.230 nan 0.000 0.611 430 N N 3.263 121.816 118.700 -0.245 0.000 2.917 430 N HA -0.165 4.575 4.740 -0.000 0.000 0.252 430 N C -1.115 174.387 175.510 -0.014 0.000 1.097 430 N CA 0.811 53.813 53.050 -0.079 0.000 0.669 430 N CB -1.451 37.000 38.487 -0.060 0.000 0.957 430 N HN 0.929 nan 8.380 nan 0.000 0.566 431 N N 1.699 120.407 118.700 0.014 0.000 2.827 431 N HA 0.030 4.770 4.740 -0.000 0.000 0.240 431 N C 0.803 176.346 175.510 0.056 0.000 1.352 431 N CA -0.359 52.722 53.050 0.052 0.000 0.760 431 N CB 0.026 38.501 38.487 -0.019 0.000 1.426 431 N HN 0.288 nan 8.380 nan 0.000 0.561 432 Y N 2.028 122.297 120.300 -0.051 0.000 2.569 432 Y HA 0.127 4.677 4.550 -0.000 0.000 0.293 432 Y C 1.387 177.221 175.900 -0.111 0.000 1.144 432 Y CA 0.799 58.857 58.100 -0.070 0.000 1.321 432 Y CB 0.001 38.468 38.460 0.012 0.000 0.982 432 Y HN 0.119 nan 8.280 nan 0.000 0.558 433 K N 0.695 120.755 120.400 -0.568 0.000 2.067 433 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 433 K C 1.485 177.912 176.600 -0.288 0.000 1.048 433 K CA 0.950 56.906 56.287 -0.552 0.000 0.954 433 K CB -0.318 31.905 32.500 -0.462 0.000 0.737 433 K HN 0.346 nan 8.250 nan 0.000 0.444 434 N N 1.402 119.987 118.700 -0.192 0.000 2.216 434 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 434 N C 1.600 177.021 175.510 -0.149 0.000 1.017 434 N CA 1.004 53.976 53.050 -0.130 0.000 0.861 434 N CB -0.057 38.384 38.487 -0.077 0.000 0.986 434 N HN 0.187 nan 8.380 nan 0.000 0.428 435 K N 0.147 120.426 120.400 -0.202 0.000 2.032 435 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 435 K C 1.886 178.259 176.600 -0.377 0.000 1.048 435 K CA 1.013 57.116 56.287 -0.307 0.000 0.927 435 K CB -0.116 32.073 32.500 -0.519 0.000 0.712 435 K HN 0.115 nan 8.250 nan 0.000 0.441 436 M N 0.496 119.867 119.600 -0.382 0.000 2.115 436 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 436 M C 2.335 178.563 176.300 -0.121 0.000 1.071 436 M CA 1.916 57.080 55.300 -0.227 0.000 1.100 436 M CB -0.849 31.639 32.600 -0.187 0.000 1.292 436 M HN 0.236 nan 8.290 nan 0.000 0.415 437 M N -0.739 118.791 119.600 -0.117 0.000 2.067 437 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 437 M C 2.180 178.451 176.300 -0.049 0.000 1.069 437 M CA 1.313 56.569 55.300 -0.072 0.000 1.117 437 M CB -0.698 31.858 32.600 -0.073 0.000 1.334 437 M HN 0.050 nan 8.290 nan 0.000 0.407 438 V N -0.224 119.659 119.914 -0.053 0.000 2.380 438 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 438 V C 2.435 178.523 176.094 -0.010 0.000 1.063 438 V CA 1.799 64.083 62.300 -0.027 0.000 1.055 438 V CB -0.875 30.937 31.823 -0.018 0.000 0.657 438 V HN 0.621 nan 8.190 nan 0.000 0.455 439 C N -0.721 118.576 119.300 -0.006 0.000 2.436 439 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 439 C C 2.880 177.884 174.990 0.023 0.000 1.241 439 C CA 1.463 60.499 59.018 0.031 0.000 1.721 439 C CB -0.837 26.953 27.740 0.084 0.000 2.043 439 C HN 0.618 nan 8.230 nan 0.000 0.472 440 Q N 1.032 120.839 119.800 0.011 0.000 2.364 440 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 440 Q C 1.579 177.581 176.000 0.003 0.000 0.970 440 Q CA 1.336 57.145 55.803 0.010 0.000 0.888 440 Q CB -0.222 28.518 28.738 0.003 0.000 0.951 440 Q HN 0.654 nan 8.270 nan 0.000 0.469 441 V N -3.218 116.693 119.914 -0.005 0.000 3.563 441 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 441 V C 1.070 177.160 176.094 -0.007 0.000 1.290 441 V CA 0.543 62.839 62.300 -0.007 0.000 1.201 441 V CB -0.699 31.116 31.823 -0.013 0.000 1.045 441 V HN 0.333 nan 8.190 nan 0.000 0.425 442 G N -0.375 108.422 108.800 -0.004 0.000 2.143 442 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 442 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 442 G C 0.970 175.849 174.900 -0.035 0.000 0.991 442 G CA 0.350 45.441 45.100 -0.015 0.000 0.689 442 G HN 1.168 nan 8.290 nan 0.000 0.522 443 G N 0.560 109.348 108.800 -0.020 0.000 2.446 443 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 443 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 443 G C 1.747 176.629 174.900 -0.030 0.000 1.168 443 G CA 1.355 46.444 45.100 -0.019 0.000 0.771 443 G HN 0.467 nan 8.290 nan 0.000 0.551 444 I N 1.253 121.812 120.570 -0.019 0.000 2.151 444 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 444 I C 2.558 178.612 176.117 -0.105 0.000 1.080 444 I CA 1.798 63.084 61.300 -0.023 0.000 1.339 444 I CB -1.020 36.988 38.000 0.015 0.000 1.039 444 I HN 0.419 nan 8.210 nan 0.000 0.409 445 E N 0.758 120.831 120.200 -0.212 0.000 2.085 445 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 445 E C 2.259 178.724 176.600 -0.225 0.000 0.994 445 E CA 1.509 57.638 56.400 -0.451 0.000 0.801 445 E CB 0.044 29.407 29.700 -0.562 0.000 0.743 445 E HN 0.459 nan 8.360 nan 0.000 0.453 446 A N 0.740 123.486 122.820 -0.122 0.000 1.930 446 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 446 A C 2.158 179.718 177.584 -0.040 0.000 1.175 446 A CA 0.913 52.911 52.037 -0.064 0.000 0.627 446 A CB -0.482 18.494 19.000 -0.040 0.000 0.815 446 A HN 0.285 nan 8.150 nan 0.000 0.443 447 L N -0.775 120.427 121.223 -0.034 0.000 2.005 447 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 447 L C 2.563 179.429 176.870 -0.008 0.000 1.072 447 L CA 1.126 55.959 54.840 -0.013 0.000 0.744 447 L CB -0.683 41.373 42.059 -0.004 0.000 0.895 447 L HN 0.225 nan 8.230 nan 0.000 0.433 448 V N 0.161 120.067 119.914 -0.014 0.000 2.250 448 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 448 V C 2.692 178.798 176.094 0.019 0.000 1.060 448 V CA 2.357 64.665 62.300 0.013 0.000 1.030 448 V CB -0.721 31.116 31.823 0.024 0.000 0.643 448 V HN 0.484 nan 8.190 nan 0.000 0.445 449 R N -0.365 120.133 120.500 -0.002 0.000 2.105 449 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 449 R C 2.266 178.573 176.300 0.012 0.000 1.135 449 R CA 2.114 58.220 56.100 0.010 0.000 0.967 449 R CB -0.490 29.806 30.300 -0.007 0.000 0.861 449 R HN 0.590 nan 8.270 nan 0.000 0.442 450 T N 0.375 114.932 114.554 0.005 0.000 2.746 450 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 450 T C 1.853 176.563 174.700 0.017 0.000 1.039 450 T CA 1.502 63.608 62.100 0.010 0.000 1.142 450 T CB -0.198 68.674 68.868 0.008 0.000 0.866 450 T HN 0.058 nan 8.240 nan 0.000 0.444 451 V N 2.096 122.022 119.914 0.020 0.000 2.231 451 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 451 V C 2.566 178.678 176.094 0.030 0.000 1.054 451 V CA 1.708 64.024 62.300 0.026 0.000 1.015 451 V CB -0.973 30.869 31.823 0.031 0.000 0.638 451 V HN 0.450 nan 8.190 nan 0.000 0.444 452 L N -0.263 120.981 121.223 0.035 0.000 2.043 452 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 452 L C 2.760 179.644 176.870 0.024 0.000 1.075 452 L CA 2.320 57.181 54.840 0.035 0.000 0.752 452 L CB -0.792 41.291 42.059 0.041 0.000 0.891 452 L HN 0.327 nan 8.230 nan 0.000 0.432 453 R N 0.604 121.116 120.500 0.020 0.000 2.075 453 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 453 R C 2.391 178.701 176.300 0.016 0.000 1.126 453 R CA 1.340 57.449 56.100 0.015 0.000 0.963 453 R CB -0.237 30.071 30.300 0.013 0.000 0.858 453 R HN 0.320 nan 8.270 nan 0.000 0.435 454 A N 0.435 123.266 122.820 0.019 0.000 1.948 454 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 454 A C 1.540 179.137 177.584 0.021 0.000 1.177 454 A CA 1.807 53.857 52.037 0.021 0.000 0.636 454 A CB -1.095 17.920 19.000 0.024 0.000 0.815 454 A HN 0.739 nan 8.150 nan 0.000 0.449 455 G N 0.268 109.080 108.800 0.021 0.000 2.583 455 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.292 455 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.292 455 G C 0.228 175.142 174.900 0.024 0.000 1.203 455 G CA 0.627 45.739 45.100 0.020 0.000 0.987 455 G HN 1.070 nan 8.290 nan 0.000 0.554 456 D N 1.109 121.523 120.400 0.023 0.000 2.561 456 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 456 D C 0.661 176.982 176.300 0.034 0.000 1.198 456 D CA -0.151 53.866 54.000 0.028 0.000 0.826 456 D CB -0.183 40.631 40.800 0.024 0.000 0.992 456 D HN 0.531 nan 8.370 nan 0.000 0.490 457 R N 1.203 121.722 120.500 0.031 0.000 2.369 457 R HA 0.172 4.512 4.340 -0.000 0.000 0.310 457 R C 0.628 176.949 176.300 0.035 0.000 1.141 457 R CA -0.238 55.881 56.100 0.031 0.000 1.116 457 R CB 0.642 30.958 30.300 0.026 0.000 1.135 457 R HN 0.192 nan 8.270 nan 0.000 0.529 458 E N 0.777 121.002 120.200 0.043 0.000 2.401 458 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 458 E C 0.734 177.356 176.600 0.038 0.000 1.023 458 E CA 0.977 57.405 56.400 0.047 0.000 0.859 458 E CB 0.157 29.896 29.700 0.065 0.000 0.780 458 E HN 0.521 nan 8.360 nan 0.000 0.523 459 D N 1.058 121.477 120.400 0.032 0.000 2.117 459 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 459 D C 1.735 178.056 176.300 0.035 0.000 0.987 459 D CA 1.100 55.119 54.000 0.031 0.000 0.829 459 D CB 0.106 40.924 40.800 0.029 0.000 0.961 459 D HN 0.188 nan 8.370 nan 0.000 0.460 460 I N -0.579 120.011 120.570 0.033 0.000 2.927 460 I HA -0.041 4.129 4.170 -0.000 0.000 0.268 460 I C 2.417 178.551 176.117 0.028 0.000 1.153 460 I CA 1.039 62.358 61.300 0.031 0.000 1.459 460 I CB -0.575 37.442 38.000 0.028 0.000 1.149 460 I HN 0.075 nan 8.210 nan 0.000 0.443 461 T N -1.229 113.342 114.554 0.029 0.000 2.821 461 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 461 T C 1.692 176.407 174.700 0.025 0.000 1.046 461 T CA 1.455 63.572 62.100 0.028 0.000 1.139 461 T CB -0.328 68.559 68.868 0.032 0.000 0.871 461 T HN 0.417 nan 8.240 nan 0.000 0.454 462 E N 2.242 122.460 120.200 0.030 0.000 2.017 462 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 462 E C -0.212 176.394 176.600 0.009 0.000 0.997 462 E CA 1.307 57.723 56.400 0.027 0.000 0.804 462 E CB -0.659 29.064 29.700 0.039 0.000 0.757 462 E HN 0.450 nan 8.360 nan 0.000 0.448 463 P HA -0.167 nan 4.420 nan 0.000 0.216 463 P C 1.116 178.411 177.300 -0.010 0.000 1.150 463 P CA 1.900 65.005 63.100 0.009 0.000 0.837 463 P CB -0.033 31.685 31.700 0.030 0.000 0.786 464 A N 0.245 123.066 122.820 0.000 0.000 1.898 464 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 464 A C 2.298 179.870 177.584 -0.020 0.000 1.181 464 A CA 1.381 53.416 52.037 -0.003 0.000 0.620 464 A CB -1.249 17.756 19.000 0.008 0.000 0.819 464 A HN 0.035 nan 8.150 nan 0.000 0.442 465 I N -0.195 120.363 120.570 -0.020 0.000 2.252 465 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 465 I C 2.648 178.714 176.117 -0.085 0.000 1.102 465 I CA 0.793 62.076 61.300 -0.028 0.000 1.385 465 I CB -1.766 36.231 38.000 -0.005 0.000 1.064 465 I HN 0.356 nan 8.210 nan 0.000 0.414 466 C N 1.028 120.247 119.300 -0.134 0.000 2.413 466 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 466 C C 3.181 177.848 174.990 -0.537 0.000 1.236 466 C CA 1.043 59.865 59.018 -0.327 0.000 1.735 466 C CB -1.261 26.307 27.740 -0.287 0.000 2.031 466 C HN 0.610 nan 8.230 nan 0.000 0.474 467 A N 0.404 123.056 122.820 -0.281 0.000 1.892 467 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 467 A C 2.090 179.643 177.584 -0.051 0.000 1.188 467 A CA 1.938 53.898 52.037 -0.128 0.000 0.631 467 A CB -0.729 18.261 19.000 -0.015 0.000 0.822 467 A HN 0.646 nan 8.150 nan 0.000 0.447 468 L N -1.272 119.925 121.223 -0.043 0.000 2.046 468 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 468 L C 2.795 179.681 176.870 0.026 0.000 1.077 468 L CA 1.741 56.587 54.840 0.011 0.000 0.747 468 L CB -0.548 41.516 42.059 0.009 0.000 0.896 468 L HN 0.502 nan 8.230 nan 0.000 0.432 469 R N -0.235 120.250 120.500 -0.026 0.000 2.091 469 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 469 R C 2.216 178.592 176.300 0.127 0.000 1.136 469 R CA 1.834 57.946 56.100 0.021 0.000 0.959 469 R CB -0.344 29.945 30.300 -0.019 0.000 0.856 469 R HN 0.498 nan 8.270 nan 0.000 0.437 470 H N 0.000 119.114 119.070 0.073 0.000 2.321 470 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 470 H C 2.095 177.504 175.328 0.134 0.000 1.087 470 H CA 1.391 57.492 56.048 0.088 0.000 1.319 470 H CB -0.010 29.793 29.762 0.068 0.000 1.379 470 H HN 0.180 nan 8.280 nan 0.000 0.501 471 L N 0.910 122.288 121.223 0.258 0.000 2.456 471 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 471 L C 1.453 178.488 176.870 0.274 0.000 1.148 471 L CA 1.038 56.044 54.840 0.278 0.000 0.825 471 L CB -0.220 41.943 42.059 0.174 0.000 0.937 471 L HN 0.432 nan 8.230 nan 0.000 0.450 472 T N -4.360 110.281 114.554 0.146 0.000 3.176 472 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 472 T C 0.406 175.101 174.700 -0.009 0.000 1.021 472 T CA -0.189 61.935 62.100 0.039 0.000 0.905 472 T CB 0.024 68.914 68.868 0.036 0.000 1.057 472 T HN 0.222 nan 8.240 nan 0.000 0.558 473 S N 0.614 116.331 115.700 0.030 0.000 2.564 473 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 473 S C -0.437 174.197 174.600 0.056 0.000 1.124 473 S CA -1.255 56.958 58.200 0.021 0.000 0.869 473 S CB 1.548 64.792 63.200 0.073 0.000 1.105 473 S HN 0.309 nan 8.310 nan 0.000 0.472 474 R N 1.060 121.573 120.500 0.022 0.000 3.038 474 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 474 R C -0.524 175.876 176.300 0.168 0.000 0.866 474 R CA 1.572 57.709 56.100 0.061 0.000 0.601 474 R CB -2.569 27.775 30.300 0.073 0.000 1.107 474 R HN 1.088 nan 8.270 nan 0.000 0.492 475 H N -4.601 114.508 119.070 0.066 0.000 3.005 475 H HA 0.131 4.687 4.556 -0.000 0.000 0.311 475 H C 0.385 175.759 175.328 0.077 0.000 1.366 475 H CA -0.514 55.594 56.048 0.100 0.000 1.210 475 H CB 0.484 30.330 29.762 0.140 0.000 1.894 475 H HN -0.089 nan 8.280 nan 0.000 0.520 476 Q N 0.483 120.448 119.800 0.275 0.000 2.062 476 Q HA -0.186 4.154 4.340 -0.000 0.000 0.209 476 Q C 1.130 177.205 176.000 0.126 0.000 0.996 476 Q CA 2.627 58.530 55.803 0.166 0.000 0.859 476 Q CB -0.131 28.709 28.738 0.169 0.000 0.920 476 Q HN 0.729 nan 8.270 nan 0.000 0.415 477 E N -0.424 119.965 120.200 0.317 0.000 2.418 477 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 477 E C 1.689 178.289 176.600 -0.001 0.000 1.026 477 E CA 0.734 57.268 56.400 0.223 0.000 0.862 477 E CB -0.237 29.690 29.700 0.378 0.000 0.799 477 E HN 0.515 nan 8.360 nan 0.000 0.518 478 A N 1.389 123.888 122.820 -0.535 0.000 1.933 478 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 478 A C 2.057 179.528 177.584 -0.188 0.000 1.175 478 A CA 1.354 53.071 52.037 -0.534 0.000 0.628 478 A CB -0.402 18.156 19.000 -0.737 0.000 0.814 478 A HN 0.210 nan 8.150 nan 0.000 0.444 479 E N -1.452 118.669 120.200 -0.131 0.000 2.472 479 E HA -0.089 4.261 4.350 -0.000 0.000 0.200 479 E C 1.670 178.245 176.600 -0.041 0.000 1.046 479 E CA 0.813 57.172 56.400 -0.069 0.000 0.871 479 E CB -0.095 29.575 29.700 -0.049 0.000 0.806 479 E HN 0.716 nan 8.360 nan 0.000 0.533 480 M N -1.379 118.205 119.600 -0.026 0.000 2.571 480 M HA 0.176 4.656 4.480 -0.000 0.000 0.259 480 M C 1.911 178.223 176.300 0.020 0.000 1.205 480 M CA 0.596 55.898 55.300 0.003 0.000 1.138 480 M CB 0.435 33.048 32.600 0.023 0.000 1.329 480 M HN 0.120 nan 8.290 nan 0.000 0.503 481 A N 0.420 123.254 122.820 0.023 0.000 1.933 481 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 481 A C 1.842 179.446 177.584 0.033 0.000 1.175 481 A CA 1.604 53.670 52.037 0.048 0.000 0.628 481 A CB -0.620 18.423 19.000 0.072 0.000 0.814 481 A HN 0.645 nan 8.150 nan 0.000 0.444 482 Q N -0.230 119.573 119.800 0.006 0.000 2.124 482 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 482 Q C 1.841 177.839 176.000 -0.003 0.000 0.977 482 Q CA 1.449 57.252 55.803 0.001 0.000 0.850 482 Q CB -0.157 28.571 28.738 -0.016 0.000 0.901 482 Q HN 0.664 nan 8.270 nan 0.000 0.429 483 N N -0.009 118.686 118.700 -0.008 0.000 2.250 483 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 483 N C 1.682 177.193 175.510 0.000 0.000 1.017 483 N CA 0.929 53.966 53.050 -0.021 0.000 0.866 483 N CB -0.016 38.455 38.487 -0.028 0.000 0.985 483 N HN 0.194 nan 8.380 nan 0.000 0.429 484 A N 1.514 124.361 122.820 0.046 0.000 1.849 484 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 484 A C 2.477 180.161 177.584 0.166 0.000 1.202 484 A CA 1.840 53.957 52.037 0.133 0.000 0.629 484 A CB -1.114 17.965 19.000 0.132 0.000 0.834 484 A HN 0.082 nan 8.150 nan 0.000 0.447 485 V N 0.255 120.227 119.914 0.098 0.000 2.313 485 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 485 V C 2.669 178.795 176.094 0.054 0.000 1.070 485 V CA 2.660 65.008 62.300 0.080 0.000 1.057 485 V CB -0.981 30.870 31.823 0.047 0.000 0.653 485 V HN 0.669 nan 8.190 nan 0.000 0.450 486 R N -0.110 120.389 120.500 -0.003 0.000 2.062 486 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 486 R C 2.233 178.408 176.300 -0.209 0.000 1.128 486 R CA 1.280 57.328 56.100 -0.086 0.000 0.960 486 R CB -0.211 30.035 30.300 -0.090 0.000 0.855 486 R HN 0.491 nan 8.270 nan 0.000 0.432 487 L N -0.118 120.988 121.223 -0.195 0.000 2.456 487 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 487 L C 0.654 177.268 176.870 -0.426 0.000 1.148 487 L CA 1.023 55.655 54.840 -0.347 0.000 0.825 487 L CB -0.261 41.612 42.059 -0.310 0.000 0.937 487 L HN 0.309 nan 8.230 nan 0.000 0.450 488 H N -2.161 116.867 119.070 -0.070 0.000 2.490 488 H HA 0.176 4.732 4.556 -0.000 0.000 0.285 488 H C -0.639 174.821 175.328 0.220 0.000 1.127 488 H CA -0.607 55.514 56.048 0.123 0.000 0.993 488 H CB -0.103 29.713 29.762 0.092 0.000 1.653 488 H HN 0.034 nan 8.280 nan 0.000 0.557 489 Y N -0.755 119.590 120.300 0.076 0.000 3.152 489 Y HA -0.290 4.260 4.550 -0.000 0.000 0.212 489 Y C 1.783 177.718 175.900 0.058 0.000 1.198 489 Y CA 0.641 58.773 58.100 0.052 0.000 1.220 489 Y CB -1.697 36.786 38.460 0.039 0.000 1.326 489 Y HN 0.585 nan 8.280 nan 0.000 0.562 490 G N -0.733 108.142 108.800 0.124 0.000 2.492 490 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.214 490 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.214 490 G C 1.509 176.452 174.900 0.073 0.000 1.147 490 G CA 0.512 45.672 45.100 0.100 0.000 0.809 490 G HN 0.451 nan 8.290 nan 0.000 0.533 491 L N 0.952 122.204 121.223 0.047 0.000 2.010 491 L HA -0.151 4.189 4.340 -0.000 0.000 0.219 491 L C 0.210 177.114 176.870 0.057 0.000 1.077 491 L CA 1.895 56.759 54.840 0.040 0.000 0.773 491 L CB -1.412 40.656 42.059 0.014 0.000 0.892 491 L HN 0.193 nan 8.230 nan 0.000 0.436 492 P HA -0.194 nan 4.420 nan 0.000 0.213 492 P C 1.925 179.268 177.300 0.072 0.000 1.170 492 P CA 1.303 64.447 63.100 0.073 0.000 0.902 492 P CB -0.014 31.742 31.700 0.093 0.000 0.789 493 V N -0.442 119.518 119.914 0.076 0.000 2.490 493 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 493 V C 2.070 178.204 176.094 0.066 0.000 1.061 493 V CA 1.750 64.090 62.300 0.066 0.000 1.064 493 V CB -0.885 30.977 31.823 0.065 0.000 0.670 493 V HN -0.112 nan 8.190 nan 0.000 0.461 494 V N -0.344 119.609 119.914 0.065 0.000 2.307 494 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 494 V C 2.460 178.596 176.094 0.070 0.000 1.045 494 V CA 2.079 64.415 62.300 0.060 0.000 1.024 494 V CB -0.340 31.514 31.823 0.051 0.000 0.651 494 V HN 0.450 nan 8.190 nan 0.000 0.449 495 V N 0.104 120.068 119.914 0.084 0.000 2.626 495 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 495 V C 2.369 178.581 176.094 0.197 0.000 1.067 495 V CA 2.055 64.422 62.300 0.112 0.000 1.081 495 V CB -0.697 31.196 31.823 0.116 0.000 0.686 495 V HN 0.577 nan 8.190 nan 0.000 0.468 496 K N 0.318 120.816 120.400 0.163 0.000 2.097 496 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 496 K C 1.902 178.627 176.600 0.208 0.000 1.050 496 K CA 1.245 57.640 56.287 0.181 0.000 0.938 496 K CB -0.124 32.421 32.500 0.074 0.000 0.718 496 K HN 0.417 nan 8.250 nan 0.000 0.442 497 L N 1.235 122.528 121.223 0.118 0.000 2.551 497 L HA -0.068 4.272 4.340 -0.000 0.000 0.228 497 L C 1.886 178.781 176.870 0.041 0.000 1.153 497 L CA 0.279 55.162 54.840 0.072 0.000 0.851 497 L CB -0.201 41.887 42.059 0.049 0.000 0.959 497 L HN 0.257 nan 8.230 nan 0.000 0.451 498 L N -1.215 120.023 121.223 0.026 0.000 2.313 498 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 498 L C 0.677 177.397 176.870 -0.250 0.000 1.119 498 L CA 0.239 55.001 54.840 -0.131 0.000 0.809 498 L CB -0.228 41.694 42.059 -0.228 0.000 0.933 498 L HN 0.329 nan 8.230 nan 0.000 0.449 499 H N -1.371 117.676 119.070 -0.039 0.000 2.495 499 H HA 0.304 4.860 4.556 -0.000 0.000 0.350 499 H C -2.141 173.121 175.328 -0.110 0.000 1.202 499 H CA -2.207 53.802 56.048 -0.065 0.000 1.322 499 H CB -0.197 29.540 29.762 -0.042 0.000 1.544 499 H HN -0.180 nan 8.280 nan 0.000 0.565 500 P HA -0.003 nan 4.420 nan 0.000 0.271 500 P C -1.668 175.589 177.300 -0.072 0.000 1.244 500 P CA -0.862 62.157 63.100 -0.135 0.000 0.793 500 P CB 0.175 31.782 31.700 -0.155 0.000 0.984 501 P HA -0.037 nan 4.420 nan 0.000 0.228 501 P C -0.274 176.807 177.300 -0.365 0.000 1.151 501 P CA 0.822 63.803 63.100 -0.198 0.000 0.770 501 P CB -0.174 31.486 31.700 -0.067 0.000 0.786 502 S N 0.406 115.977 115.700 -0.215 0.000 2.817 502 S HA -0.107 4.363 4.470 -0.000 0.000 0.333 502 S C 0.134 174.486 174.600 -0.414 0.000 1.227 502 S CA 0.581 58.665 58.200 -0.193 0.000 1.027 502 S CB -0.487 62.645 63.200 -0.114 0.000 0.732 502 S HN 0.326 nan 8.310 nan 0.000 0.499 503 H N 0.224 119.202 119.070 -0.152 0.000 2.469 503 H HA 0.273 4.829 4.556 -0.000 0.000 0.342 503 H C 0.509 175.791 175.328 -0.076 0.000 1.115 503 H CA -0.963 54.952 56.048 -0.221 0.000 1.204 503 H CB 0.495 30.189 29.762 -0.113 0.000 1.492 503 H HN 0.802 nan 8.280 nan 0.000 0.499 504 W N 2.395 123.765 121.300 0.116 0.000 2.270 504 W HA -0.349 4.311 4.660 -0.000 0.000 0.359 504 W C -0.392 176.162 176.519 0.058 0.000 1.552 504 W CA 1.393 58.780 57.345 0.070 0.000 1.537 504 W CB -1.683 27.816 29.460 0.065 0.000 1.016 504 W HN 0.615 nan 8.180 nan 0.000 0.470 505 P HA -0.213 nan 4.420 nan 0.000 0.218 505 P C 1.479 178.869 177.300 0.149 0.000 1.146 505 P CA 1.997 65.212 63.100 0.191 0.000 0.820 505 P CB -0.331 31.454 31.700 0.142 0.000 0.778 506 L N -0.676 120.635 121.223 0.147 0.000 2.102 506 L HA 0.041 4.381 4.340 -0.000 0.000 0.202 506 L C 2.625 179.555 176.870 0.101 0.000 1.076 506 L CA 1.269 56.169 54.840 0.100 0.000 0.761 506 L CB -1.130 40.978 42.059 0.081 0.000 0.921 506 L HN -0.238 nan 8.230 nan 0.000 0.444 507 I N 0.015 120.664 120.570 0.133 0.000 2.163 507 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 507 I C 2.582 178.790 176.117 0.152 0.000 1.085 507 I CA 1.772 63.154 61.300 0.137 0.000 1.347 507 I CB -0.532 37.589 38.000 0.200 0.000 1.044 507 I HN 0.348 nan 8.210 nan 0.000 0.408 508 K N 1.471 121.985 120.400 0.191 0.000 2.059 508 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 508 K C 2.183 178.835 176.600 0.087 0.000 1.050 508 K CA 1.979 58.344 56.287 0.130 0.000 0.927 508 K CB -0.200 32.368 32.500 0.114 0.000 0.714 508 K HN 0.327 nan 8.250 nan 0.000 0.447 509 A N 0.347 123.213 122.820 0.077 0.000 1.933 509 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 509 A C 2.151 179.757 177.584 0.037 0.000 1.175 509 A CA 2.128 54.192 52.037 0.044 0.000 0.628 509 A CB -0.844 18.171 19.000 0.024 0.000 0.814 509 A HN 0.494 nan 8.150 nan 0.000 0.444 510 T N -0.312 114.271 114.554 0.048 0.000 2.857 510 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 510 T C 1.877 176.603 174.700 0.042 0.000 1.048 510 T CA 1.443 63.567 62.100 0.040 0.000 1.139 510 T CB -0.372 68.520 68.868 0.040 0.000 0.874 510 T HN 0.186 nan 8.240 nan 0.000 0.455 511 V N 1.666 121.612 119.914 0.053 0.000 2.343 511 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 511 V C 2.880 179.002 176.094 0.046 0.000 1.051 511 V CA 1.890 64.220 62.300 0.051 0.000 1.036 511 V CB -1.504 30.356 31.823 0.062 0.000 0.654 511 V HN 0.572 nan 8.190 nan 0.000 0.451 512 G N 0.230 109.059 108.800 0.048 0.000 2.446 512 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 512 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 512 G C 1.575 176.500 174.900 0.041 0.000 1.168 512 G CA 1.259 46.387 45.100 0.047 0.000 0.771 512 G HN 0.442 nan 8.290 nan 0.000 0.551 513 L N 0.919 122.162 121.223 0.033 0.000 2.046 513 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 513 L C 2.651 179.542 176.870 0.034 0.000 1.077 513 L CA 1.283 56.141 54.840 0.030 0.000 0.747 513 L CB -0.470 41.603 42.059 0.023 0.000 0.896 513 L HN 0.298 nan 8.230 nan 0.000 0.432 514 I N -0.713 119.878 120.570 0.036 0.000 2.361 514 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 514 I C 2.675 178.813 176.117 0.034 0.000 1.133 514 I CA 1.165 62.487 61.300 0.036 0.000 1.413 514 I CB -0.429 37.593 38.000 0.036 0.000 1.073 514 I HN 0.340 nan 8.210 nan 0.000 0.424 515 R N 1.235 121.754 120.500 0.032 0.000 2.096 515 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 515 R C 1.936 178.250 176.300 0.024 0.000 1.127 515 R CA 1.731 57.846 56.100 0.025 0.000 0.968 515 R CB -0.064 30.253 30.300 0.028 0.000 0.861 515 R HN 0.354 nan 8.270 nan 0.000 0.440 516 N N 0.754 119.472 118.700 0.030 0.000 2.109 516 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 516 N C 1.831 177.356 175.510 0.026 0.000 1.034 516 N CA 1.132 54.198 53.050 0.026 0.000 0.846 516 N CB -0.362 38.145 38.487 0.033 0.000 1.010 516 N HN 0.179 nan 8.380 nan 0.000 0.425 517 L N 0.465 121.706 121.223 0.031 0.000 2.187 517 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 517 L C 2.112 179.011 176.870 0.049 0.000 1.100 517 L CA 1.022 55.880 54.840 0.030 0.000 0.765 517 L CB -0.497 41.581 42.059 0.032 0.000 0.904 517 L HN 0.159 nan 8.230 nan 0.000 0.437 518 A N -0.150 122.710 122.820 0.066 0.000 2.066 518 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 518 A C 2.253 179.939 177.584 0.170 0.000 1.157 518 A CA 0.728 52.841 52.037 0.126 0.000 0.670 518 A CB -0.414 18.620 19.000 0.056 0.000 0.804 518 A HN 0.342 nan 8.150 nan 0.000 0.453 519 L N -0.578 120.693 121.223 0.080 0.000 2.043 519 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 519 L C 1.674 178.588 176.870 0.074 0.000 1.075 519 L CA 0.796 55.675 54.840 0.066 0.000 0.752 519 L CB -0.735 41.332 42.059 0.013 0.000 0.891 519 L HN 0.567 nan 8.230 nan 0.000 0.432 520 C N 1.454 120.757 119.300 0.005 0.000 2.555 520 C HA 0.172 4.632 4.460 -0.000 0.000 0.385 520 C C -0.547 174.249 174.990 -0.323 0.000 1.296 520 C CA -1.697 57.262 59.018 -0.099 0.000 1.757 520 C CB 0.408 28.102 27.740 -0.077 0.000 2.445 520 C HN 0.127 nan 8.230 nan 0.000 0.571 521 P HA -0.127 nan 4.420 nan 0.000 0.216 521 P C 1.401 178.342 177.300 -0.600 0.000 1.150 521 P CA 2.300 64.746 63.100 -1.091 0.000 0.843 521 P CB 0.026 31.454 31.700 -0.452 0.000 0.787 522 A N -1.122 121.522 122.820 -0.294 0.000 2.272 522 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 522 A C 1.789 179.301 177.584 -0.120 0.000 1.183 522 A CA 1.423 53.363 52.037 -0.161 0.000 0.719 522 A CB -0.968 17.965 19.000 -0.112 0.000 0.771 522 A HN 0.187 nan 8.150 nan 0.000 0.484 523 N N -1.559 117.061 118.700 -0.133 0.000 2.332 523 N HA 0.052 4.792 4.740 -0.000 0.000 0.190 523 N C 1.107 176.671 175.510 0.090 0.000 1.117 523 N CA 0.368 53.408 53.050 -0.017 0.000 0.883 523 N CB -0.299 38.195 38.487 0.012 0.000 1.089 523 N HN 0.736 nan 8.380 nan 0.000 0.480 524 H N 1.234 120.303 119.070 -0.002 0.000 2.289 524 H HA -0.143 4.413 4.556 0.000 0.000 0.294 524 H C 1.972 177.309 175.328 0.014 0.000 1.095 524 H CA 1.602 57.656 56.048 0.009 0.000 1.256 524 H CB 0.237 30.008 29.762 0.015 0.000 1.359 524 H HN 0.216 nan 8.280 nan 0.000 0.487 525 A N 1.141 124.045 122.820 0.140 0.000 1.841 525 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 525 A C -0.177 177.430 177.584 0.038 0.000 1.195 525 A CA 1.294 53.371 52.037 0.066 0.000 0.611 525 A CB -1.340 17.676 19.000 0.028 0.000 0.835 525 A HN 0.279 nan 8.150 nan 0.000 0.443 526 P HA -0.168 nan 4.420 nan 0.000 0.216 526 P C 1.438 178.755 177.300 0.029 0.000 1.153 526 P CA 1.044 64.151 63.100 0.012 0.000 0.858 526 P CB -0.134 31.561 31.700 -0.009 0.000 0.789 527 L N -1.292 119.959 121.223 0.046 0.000 2.056 527 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 527 L C 2.805 179.706 176.870 0.051 0.000 1.078 527 L CA 1.391 56.262 54.840 0.052 0.000 0.749 527 L CB -0.585 41.513 42.059 0.064 0.000 0.901 527 L HN -0.107 nan 8.230 nan 0.000 0.433 528 R N 0.738 121.269 120.500 0.051 0.000 2.070 528 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 528 R C 2.077 178.398 176.300 0.035 0.000 1.137 528 R CA 1.772 57.898 56.100 0.044 0.000 0.945 528 R CB -0.153 30.173 30.300 0.044 0.000 0.845 528 R HN 0.326 nan 8.270 nan 0.000 0.430 529 E N -0.125 120.090 120.200 0.025 0.000 2.219 529 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 529 E C 1.873 178.489 176.600 0.027 0.000 0.998 529 E CA 1.099 57.509 56.400 0.017 0.000 0.818 529 E CB 0.108 29.814 29.700 0.009 0.000 0.741 529 E HN 0.377 nan 8.360 nan 0.000 0.477 530 Q N -1.076 118.747 119.800 0.039 0.000 2.424 530 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 530 Q C 1.094 177.134 176.000 0.066 0.000 0.933 530 Q CA 0.841 56.674 55.803 0.049 0.000 0.929 530 Q CB 1.154 29.926 28.738 0.058 0.000 1.037 530 Q HN 0.376 nan 8.270 nan 0.000 0.511 531 G N 0.532 109.370 108.800 0.064 0.000 2.165 531 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 531 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 531 G C 0.873 175.830 174.900 0.095 0.000 1.035 531 G CA 0.529 45.676 45.100 0.079 0.000 0.744 531 G HN 0.446 nan 8.290 nan 0.000 0.501 532 A N -0.135 122.730 122.820 0.075 0.000 1.873 532 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 532 A C 2.401 180.014 177.584 0.047 0.000 1.186 532 A CA 1.748 53.820 52.037 0.060 0.000 0.616 532 A CB -0.307 18.724 19.000 0.051 0.000 0.823 532 A HN 0.803 nan 8.150 nan 0.000 0.442 533 I N 0.076 120.676 120.570 0.050 0.000 2.151 533 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 533 I C -0.517 175.633 176.117 0.055 0.000 1.080 533 I CA 1.739 63.070 61.300 0.052 0.000 1.339 533 I CB -1.351 36.680 38.000 0.052 0.000 1.039 533 I HN 0.238 nan 8.210 nan 0.000 0.409 534 P HA -0.182 nan 4.420 nan 0.000 0.213 534 P C 1.560 178.887 177.300 0.045 0.000 1.170 534 P CA 1.297 64.430 63.100 0.055 0.000 0.898 534 P CB -0.064 31.676 31.700 0.067 0.000 0.787 535 R N -0.144 120.377 120.500 0.034 0.000 2.152 535 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 535 R C 2.101 178.381 176.300 -0.033 0.000 1.117 535 R CA 1.335 57.407 56.100 -0.046 0.000 0.981 535 R CB -1.613 28.546 30.300 -0.236 0.000 0.870 535 R HN 0.157 nan 8.270 nan 0.000 0.451 536 L N -0.930 120.297 121.223 0.006 0.000 2.072 536 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 536 L C 2.101 179.006 176.870 0.060 0.000 1.079 536 L CA 0.970 55.830 54.840 0.033 0.000 0.752 536 L CB -0.279 41.807 42.059 0.045 0.000 0.906 536 L HN 0.031 nan 8.230 nan 0.000 0.436 537 V N -0.721 119.231 119.914 0.063 0.000 2.379 537 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 537 V C 2.353 178.475 176.094 0.047 0.000 1.044 537 V CA 1.542 63.881 62.300 0.065 0.000 1.036 537 V CB -0.501 31.353 31.823 0.052 0.000 0.664 537 V HN 0.491 nan 8.190 nan 0.000 0.453 538 Q N -0.146 119.678 119.800 0.040 0.000 2.077 538 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 538 Q C 2.289 178.325 176.000 0.061 0.000 0.989 538 Q CA 2.054 57.881 55.803 0.040 0.000 0.853 538 Q CB -0.172 28.585 28.738 0.030 0.000 0.907 538 Q HN 0.592 nan 8.270 nan 0.000 0.418 539 L N 0.069 121.332 121.223 0.067 0.000 1.994 539 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 539 L C 2.530 179.474 176.870 0.122 0.000 1.071 539 L CA 0.812 55.725 54.840 0.121 0.000 0.745 539 L CB -0.636 41.500 42.059 0.128 0.000 0.892 539 L HN 0.354 nan 8.230 nan 0.000 0.431 540 L N -0.115 121.165 121.223 0.096 0.000 1.991 540 L HA -0.255 4.085 4.340 -0.000 0.000 0.221 540 L C 2.435 179.365 176.870 0.100 0.000 1.079 540 L CA 1.989 56.885 54.840 0.093 0.000 0.778 540 L CB -0.635 41.481 42.059 0.095 0.000 0.893 540 L HN -0.030 nan 8.230 nan 0.000 0.437 541 V N -0.395 119.566 119.914 0.077 0.000 2.324 541 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 541 V C 2.780 178.942 176.094 0.112 0.000 1.060 541 V CA 2.173 64.525 62.300 0.085 0.000 1.042 541 V CB -0.866 30.982 31.823 0.042 0.000 0.650 541 V HN 0.492 nan 8.190 nan 0.000 0.450 542 R N 0.272 120.834 120.500 0.104 0.000 2.119 542 R HA 0.087 4.427 4.340 -0.000 0.000 0.222 542 R C 2.143 178.501 176.300 0.097 0.000 1.088 542 R CA 1.405 57.569 56.100 0.107 0.000 0.984 542 R CB -0.765 29.618 30.300 0.138 0.000 0.884 542 R HN 0.479 nan 8.270 nan 0.000 0.447 543 A N -0.725 122.149 122.820 0.091 0.000 1.855 543 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 543 A C 2.010 179.611 177.584 0.028 0.000 1.191 543 A CA 1.760 53.801 52.037 0.007 0.000 0.613 543 A CB -0.956 18.027 19.000 -0.029 0.000 0.829 543 A HN 0.564 nan 8.150 nan 0.000 0.442 544 H N 0.027 119.092 119.070 -0.008 0.000 2.390 544 H HA -0.128 4.428 4.556 0.000 0.000 0.298 544 H C 1.942 177.267 175.328 -0.005 0.000 1.106 544 H CA 2.234 58.279 56.048 -0.005 0.000 1.297 544 H CB -0.167 29.598 29.762 0.005 0.000 1.375 544 H HN 0.586 nan 8.280 nan 0.000 0.509 545 Q N -0.727 119.007 119.800 -0.110 0.000 2.435 545 Q HA -0.047 4.293 4.340 -0.000 0.000 0.207 545 Q C 0.594 176.526 176.000 -0.114 0.000 0.956 545 Q CA 1.088 56.801 55.803 -0.150 0.000 0.917 545 Q CB 0.402 29.119 28.738 -0.035 0.000 0.997 545 Q HN 0.602 nan 8.270 nan 0.000 0.497 546 D N -0.814 119.538 120.400 -0.081 0.000 2.342 546 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 546 D C 0.892 177.142 176.300 -0.084 0.000 1.101 546 D CA 0.448 54.413 54.000 -0.059 0.000 0.837 546 D CB 0.603 41.387 40.800 -0.026 0.000 0.938 546 D HN 0.217 nan 8.370 nan 0.000 0.508 547 T N -3.765 110.713 114.554 -0.126 0.000 3.004 547 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 547 T C 1.481 176.101 174.700 -0.132 0.000 0.986 547 T CA -0.202 61.832 62.100 -0.109 0.000 0.902 547 T CB 0.419 69.239 68.868 -0.080 0.000 1.118 547 T HN -0.176 nan 8.240 nan 0.000 0.522 548 Q N 0.924 120.611 119.800 -0.188 0.000 2.511 548 Q HA 0.381 4.721 4.340 -0.000 0.000 0.236 548 Q C 1.686 177.624 176.000 -0.103 0.000 0.893 548 Q CA 0.655 56.358 55.803 -0.167 0.000 0.947 548 Q CB -0.101 28.482 28.738 -0.259 0.000 1.110 548 Q HN 0.712 nan 8.270 nan 0.000 0.591 565 R N 2.811 123.231 120.500 -0.133 0.000 2.536 565 R HA 0.659 4.999 4.340 -0.000 0.000 0.279 565 R C 0.976 177.126 176.300 -0.251 0.000 1.001 565 R CA -0.957 55.040 56.100 -0.172 0.000 1.027 565 R CB 1.046 31.288 30.300 -0.096 0.000 1.096 565 R HN 0.215 nan 8.270 nan 0.000 0.502 566 M N 1.190 120.617 119.600 -0.287 0.000 2.195 566 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 566 M C 1.495 177.693 176.300 -0.170 0.000 1.066 566 M CA 1.798 56.916 55.300 -0.303 0.000 1.089 566 M CB -0.979 31.483 32.600 -0.230 0.000 1.377 566 M HN 0.775 nan 8.290 nan 0.000 0.411 567 E N -0.091 120.047 120.200 -0.103 0.000 2.265 567 E HA -0.186 4.165 4.350 -0.000 0.000 0.196 567 E C 1.784 178.359 176.600 -0.040 0.000 0.996 567 E CA 0.856 57.230 56.400 -0.044 0.000 0.832 567 E CB 0.038 29.724 29.700 -0.023 0.000 0.756 567 E HN 0.632 nan 8.360 nan 0.000 0.491 568 E N 0.267 120.425 120.200 -0.070 0.000 2.112 568 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 568 E C 1.988 178.563 176.600 -0.042 0.000 0.979 568 E CA 0.431 56.803 56.400 -0.045 0.000 0.814 568 E CB 0.111 29.782 29.700 -0.047 0.000 0.762 568 E HN 0.225 nan 8.360 nan 0.000 0.460 569 I N 1.399 121.912 120.570 -0.095 0.000 2.315 569 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 569 I C 2.443 178.557 176.117 -0.004 0.000 1.117 569 I CA 0.908 62.171 61.300 -0.061 0.000 1.404 569 I CB -1.075 36.825 38.000 -0.166 0.000 1.071 569 I HN -0.026 nan 8.210 nan 0.000 0.419 570 V N 0.920 120.831 119.914 -0.006 0.000 2.261 570 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 570 V C 2.541 178.656 176.094 0.036 0.000 1.047 570 V CA 2.016 64.338 62.300 0.036 0.000 1.015 570 V CB -0.779 31.077 31.823 0.056 0.000 0.642 570 V HN 0.437 nan 8.190 nan 0.000 0.446 571 E N 0.333 120.547 120.200 0.023 0.000 2.268 571 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 571 E C 2.195 178.813 176.600 0.030 0.000 0.995 571 E CA 1.113 57.527 56.400 0.024 0.000 0.836 571 E CB -0.266 29.446 29.700 0.020 0.000 0.763 571 E HN 0.608 nan 8.360 nan 0.000 0.491 572 G N 0.140 108.958 108.800 0.031 0.000 2.394 572 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 572 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 572 G C 1.624 176.552 174.900 0.046 0.000 1.165 572 G CA 0.785 45.909 45.100 0.040 0.000 0.784 572 G HN 0.380 nan 8.290 nan 0.000 0.535 573 C N 0.644 119.976 119.300 0.054 0.000 2.464 573 C HA 0.105 4.565 4.460 -0.000 0.000 0.278 573 C C 3.141 178.167 174.990 0.060 0.000 1.375 573 C CA 1.221 60.277 59.018 0.062 0.000 1.761 573 C CB -0.691 27.096 27.740 0.079 0.000 1.944 573 C HN 0.396 nan 8.230 nan 0.000 0.509 574 T N 0.814 115.399 114.554 0.052 0.000 2.857 574 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 574 T C 2.055 176.745 174.700 -0.018 0.000 1.048 574 T CA 1.667 63.772 62.100 0.008 0.000 1.139 574 T CB -0.464 68.405 68.868 0.002 0.000 0.874 574 T HN 0.645 nan 8.240 nan 0.000 0.455 575 G N 0.801 109.615 108.800 0.022 0.000 2.448 575 G HA2 0.095 4.055 3.960 -0.000 0.000 0.218 575 G HA3 0.095 4.055 3.960 -0.000 0.000 0.218 575 G C 1.683 176.614 174.900 0.053 0.000 1.135 575 G CA 0.770 45.907 45.100 0.062 0.000 0.784 575 G HN 0.559 nan 8.290 nan 0.000 0.543 576 A N 0.526 123.365 122.820 0.032 0.000 1.878 576 A HA 0.270 4.590 4.320 -0.000 0.000 0.213 576 A C 2.345 179.928 177.584 -0.003 0.000 1.192 576 A CA 0.685 52.733 52.037 0.017 0.000 0.619 576 A CB -0.325 18.692 19.000 0.028 0.000 0.837 576 A HN 0.296 nan 8.150 nan 0.000 0.446 577 L N -0.962 120.261 121.223 -0.000 0.000 2.083 577 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 577 L C 2.659 179.490 176.870 -0.065 0.000 1.083 577 L CA 1.640 56.463 54.840 -0.028 0.000 0.752 577 L CB -0.676 41.376 42.059 -0.011 0.000 0.899 577 L HN 0.621 nan 8.230 nan 0.000 0.433 578 H N 0.541 119.492 119.070 -0.199 0.000 2.390 578 H HA -0.187 4.369 4.556 0.000 0.000 0.298 578 H C 1.998 177.226 175.328 -0.168 0.000 1.106 578 H CA 1.794 57.705 56.048 -0.230 0.000 1.297 578 H CB 0.107 29.736 29.762 -0.222 0.000 1.375 578 H HN 0.092 nan 8.280 nan 0.000 0.509 579 I N 0.033 120.483 120.570 -0.201 0.000 2.188 579 I HA -0.181 3.989 4.170 -0.000 0.000 0.237 579 I C 2.693 178.659 176.117 -0.252 0.000 1.073 579 I CA 0.670 61.814 61.300 -0.260 0.000 1.359 579 I CB -1.406 36.507 38.000 -0.146 0.000 1.083 579 I HN 0.262 nan 8.210 nan 0.000 0.412 580 L N 1.241 122.347 121.223 -0.195 0.000 2.137 580 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 580 L C 2.520 179.242 176.870 -0.246 0.000 1.085 580 L CA 1.412 56.107 54.840 -0.242 0.000 0.760 580 L CB -0.728 41.269 42.059 -0.103 0.000 0.893 580 L HN 0.255 nan 8.230 nan 0.000 0.434 581 A N -0.266 122.454 122.820 -0.167 0.000 2.272 581 A HA -0.166 4.154 4.320 -0.000 0.000 0.213 581 A C 2.236 179.736 177.584 -0.139 0.000 1.183 581 A CA 1.075 53.038 52.037 -0.124 0.000 0.719 581 A CB -0.546 18.395 19.000 -0.099 0.000 0.771 581 A HN 0.406 nan 8.150 nan 0.000 0.484 582 R N -0.449 119.918 120.500 -0.222 0.000 2.193 582 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 582 R C 0.002 176.222 176.300 -0.132 0.000 1.055 582 R CA 0.738 56.731 56.100 -0.177 0.000 0.995 582 R CB -0.091 30.092 30.300 -0.195 0.000 0.893 582 R HN 0.552 nan 8.270 nan 0.000 0.459 583 D N 0.006 120.294 120.400 -0.186 0.000 2.295 583 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 583 D C 1.095 177.373 176.300 -0.036 0.000 1.154 583 D CA -0.140 53.838 54.000 -0.037 0.000 0.857 583 D CB 1.683 42.499 40.800 0.026 0.000 1.117 583 D HN -0.242 nan 8.370 nan 0.000 0.468 584 V N 4.563 124.437 119.914 -0.066 0.000 2.370 584 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 584 V C 1.333 177.330 176.094 -0.162 0.000 1.068 584 V CA 2.208 64.424 62.300 -0.141 0.000 1.061 584 V CB -0.651 31.038 31.823 -0.224 0.000 0.656 584 V HN 0.733 nan 8.190 nan 0.000 0.455 585 H N -0.090 118.985 119.070 0.009 0.000 2.363 585 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 585 H C 2.207 177.539 175.328 0.006 0.000 1.074 585 H CA 1.584 57.639 56.048 0.011 0.000 1.354 585 H CB -0.122 29.652 29.762 0.019 0.000 1.397 585 H HN 0.407 nan 8.280 nan 0.000 0.516 586 N N 0.666 119.430 118.700 0.107 0.000 2.364 586 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 586 N C 1.528 177.055 175.510 0.027 0.000 1.022 586 N CA 0.811 53.890 53.050 0.048 0.000 0.883 586 N CB -0.024 38.456 38.487 -0.012 0.000 0.965 586 N HN 0.423 nan 8.380 nan 0.000 0.438 587 R N 0.076 120.583 120.500 0.010 0.000 2.093 587 R HA 0.133 4.473 4.340 -0.000 0.000 0.224 587 R C 1.895 178.212 176.300 0.027 0.000 1.101 587 R CA 0.348 56.452 56.100 0.007 0.000 0.979 587 R CB -0.014 30.276 30.300 -0.017 0.000 0.877 587 R HN 0.117 nan 8.270 nan 0.000 0.441 588 I N 0.727 121.317 120.570 0.033 0.000 2.151 588 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 588 I C 2.314 178.463 176.117 0.052 0.000 1.080 588 I CA 1.609 62.936 61.300 0.046 0.000 1.339 588 I CB -0.905 37.143 38.000 0.081 0.000 1.039 588 I HN -0.028 nan 8.210 nan 0.000 0.409 589 V N 1.049 120.999 119.914 0.061 0.000 2.244 589 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 589 V C 2.509 178.638 176.094 0.059 0.000 1.042 589 V CA 1.583 63.917 62.300 0.056 0.000 1.006 589 V CB -0.518 31.339 31.823 0.058 0.000 0.641 589 V HN 0.240 nan 8.190 nan 0.000 0.446 590 I N -0.177 120.435 120.570 0.069 0.000 2.185 590 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 590 I C 2.739 178.919 176.117 0.105 0.000 1.088 590 I CA 1.981 63.344 61.300 0.105 0.000 1.347 590 I CB -0.351 37.722 38.000 0.123 0.000 1.041 590 I HN 0.203 nan 8.210 nan 0.000 0.415 591 R N 0.634 121.181 120.500 0.078 0.000 2.240 591 R HA -0.034 4.306 4.340 -0.000 0.000 0.203 591 R C 2.192 178.513 176.300 0.036 0.000 1.011 591 R CA 0.860 56.996 56.100 0.061 0.000 1.007 591 R CB -0.119 30.210 30.300 0.048 0.000 0.911 591 R HN 0.413 nan 8.270 nan 0.000 0.468 592 G N 0.349 109.171 108.800 0.037 0.000 2.408 592 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 592 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 592 G C 1.038 175.949 174.900 0.017 0.000 1.156 592 G CA -0.006 45.109 45.100 0.026 0.000 0.793 592 G HN 0.135 nan 8.290 nan 0.000 0.535 593 L N 1.224 122.459 121.223 0.020 0.000 2.693 593 L HA 0.124 4.464 4.340 -0.000 0.000 0.242 593 L C 0.822 177.678 176.870 -0.023 0.000 1.157 593 L CA 0.053 54.896 54.840 0.005 0.000 0.929 593 L CB -2.072 39.995 42.059 0.014 0.000 1.103 593 L HN 0.345 nan 8.230 nan 0.000 0.430 594 N N 1.267 119.954 118.700 -0.022 0.000 2.629 594 N HA -0.228 4.512 4.740 -0.000 0.000 0.278 594 N C 0.937 176.383 175.510 -0.107 0.000 1.102 594 N CA 0.921 53.945 53.050 -0.045 0.000 0.759 594 N CB -0.370 38.096 38.487 -0.035 0.000 0.911 594 N HN 0.518 nan 8.380 nan 0.000 0.553 595 T N -2.112 112.350 114.554 -0.153 0.000 3.044 595 T HA 0.278 4.628 4.350 -0.000 0.000 0.260 595 T C 1.913 176.257 174.700 -0.592 0.000 1.019 595 T CA 0.116 61.967 62.100 -0.416 0.000 0.921 595 T CB -0.102 68.454 68.868 -0.521 0.000 1.053 595 T HN 0.350 nan 8.240 nan 0.000 0.533 596 I N 1.929 122.377 120.570 -0.203 0.000 2.179 596 I HA -0.027 4.143 4.170 -0.000 0.000 0.242 596 I C -0.697 175.356 176.117 -0.107 0.000 1.088 596 I CA 1.034 62.300 61.300 -0.055 0.000 1.357 596 I CB -1.018 37.001 38.000 0.032 0.000 1.051 596 I HN 0.209 nan 8.210 nan 0.000 0.409 597 P HA -0.200 nan 4.420 nan 0.000 0.216 597 P C 1.754 178.981 177.300 -0.121 0.000 1.150 597 P CA 1.194 64.245 63.100 -0.083 0.000 0.843 597 P CB 0.064 31.721 31.700 -0.070 0.000 0.787 598 L N -1.817 119.247 121.223 -0.265 0.000 2.044 598 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 598 L C 1.996 178.729 176.870 -0.229 0.000 1.075 598 L CA 1.872 56.526 54.840 -0.311 0.000 0.747 598 L CB -1.331 40.466 42.059 -0.436 0.000 0.903 598 L HN -0.166 nan 8.230 nan 0.000 0.435 599 F N -0.894 119.006 119.950 -0.083 0.000 2.134 599 F HA -0.158 4.369 4.527 0.000 0.000 0.299 599 F C 2.561 178.321 175.800 -0.067 0.000 1.097 599 F CA 1.270 59.217 58.000 -0.087 0.000 1.264 599 F CB -1.568 37.383 39.000 -0.081 0.000 1.001 599 F HN -0.112 nan 8.300 nan 0.000 0.479 600 V N -0.077 119.914 119.914 0.128 0.000 2.287 600 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 600 V C 2.498 178.662 176.094 0.116 0.000 1.053 600 V CA 2.228 64.582 62.300 0.090 0.000 1.027 600 V CB -0.748 31.123 31.823 0.079 0.000 0.646 600 V HN 0.391 nan 8.190 nan 0.000 0.447 601 Q N -0.484 119.385 119.800 0.114 0.000 2.124 601 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 601 Q C 2.185 178.297 176.000 0.186 0.000 0.977 601 Q CA 1.627 57.548 55.803 0.197 0.000 0.850 601 Q CB -0.181 28.596 28.738 0.066 0.000 0.901 601 Q HN 0.611 nan 8.270 nan 0.000 0.429 602 L N 0.600 121.849 121.223 0.044 0.000 2.353 602 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 602 L C 2.130 179.019 176.870 0.033 0.000 1.133 602 L CA 0.456 55.311 54.840 0.026 0.000 0.798 602 L CB -0.302 41.763 42.059 0.010 0.000 0.922 602 L HN 0.358 nan 8.230 nan 0.000 0.445 603 L N -1.677 119.540 121.223 -0.009 0.000 2.191 603 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 603 L C 2.135 178.886 176.870 -0.199 0.000 1.103 603 L CA 1.264 56.021 54.840 -0.138 0.000 0.769 603 L CB -0.556 41.359 42.059 -0.241 0.000 0.908 603 L HN 0.232 nan 8.230 nan 0.000 0.438 604 Y N -0.569 119.746 120.300 0.025 0.000 2.561 604 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 604 Y C 1.844 177.765 175.900 0.036 0.000 1.141 604 Y CA 0.069 58.188 58.100 0.031 0.000 1.303 604 Y CB -0.265 38.215 38.460 0.034 0.000 1.015 604 Y HN 0.000 nan 8.280 nan 0.000 0.547 605 S N 3.289 119.077 115.700 0.146 0.000 2.596 605 S HA -0.044 4.426 4.470 -0.000 0.000 0.298 605 S C -1.059 173.585 174.600 0.074 0.000 1.255 605 S CA -1.142 57.124 58.200 0.110 0.000 1.083 605 S CB 0.513 63.763 63.200 0.084 0.000 0.837 605 S HN 0.181 nan 8.310 nan 0.000 0.499 606 P HA -0.126 nan 4.420 nan 0.000 0.221 606 P C 0.160 177.481 177.300 0.035 0.000 1.141 606 P CA 1.056 64.186 63.100 0.050 0.000 0.794 606 P CB -0.159 31.567 31.700 0.044 0.000 0.764 607 I N 0.783 121.374 120.570 0.035 0.000 2.312 607 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 607 I C 1.704 177.834 176.117 0.020 0.000 1.031 607 I CA -0.434 60.881 61.300 0.025 0.000 1.293 607 I CB 0.882 38.898 38.000 0.025 0.000 1.403 607 I HN -0.148 nan 8.210 nan 0.000 0.484 608 E N 3.945 124.155 120.200 0.017 0.000 2.085 608 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 608 E C 1.272 177.881 176.600 0.016 0.000 0.994 608 E CA 1.521 57.930 56.400 0.014 0.000 0.801 608 E CB -0.112 29.596 29.700 0.012 0.000 0.743 608 E HN 0.666 nan 8.360 nan 0.000 0.453 609 N N 0.864 119.575 118.700 0.019 0.000 2.223 609 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 609 N C 1.812 177.331 175.510 0.016 0.000 1.016 609 N CA 0.899 53.963 53.050 0.023 0.000 0.863 609 N CB -0.100 38.402 38.487 0.024 0.000 0.983 609 N HN 0.156 nan 8.380 nan 0.000 0.429 610 I N 0.543 121.122 120.570 0.014 0.000 2.252 610 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 610 I C 2.077 178.187 176.117 -0.012 0.000 1.102 610 I CA 1.068 62.372 61.300 0.007 0.000 1.385 610 I CB -0.220 37.794 38.000 0.023 0.000 1.064 610 I HN 0.182 nan 8.210 nan 0.000 0.414 611 Q N 0.318 120.114 119.800 -0.006 0.000 2.030 611 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 611 Q C 2.296 178.280 176.000 -0.027 0.000 0.986 611 Q CA 1.849 57.638 55.803 -0.022 0.000 0.843 611 Q CB -0.268 28.461 28.738 -0.015 0.000 0.904 611 Q HN 0.324 nan 8.270 nan 0.000 0.420 612 R N 0.231 120.738 120.500 0.011 0.000 2.122 612 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 612 R C 2.218 178.487 176.300 -0.052 0.000 1.129 612 R CA 2.244 58.388 56.100 0.074 0.000 0.925 612 R CB -0.518 29.842 30.300 0.100 0.000 0.850 612 R HN 0.359 nan 8.270 nan 0.000 0.431 613 V N -1.870 117.981 119.914 -0.106 0.000 2.913 613 V HA -0.013 4.107 4.120 -0.000 0.000 0.260 613 V C 2.072 177.921 176.094 -0.410 0.000 1.098 613 V CA 1.624 63.756 62.300 -0.280 0.000 1.121 613 V CB -0.774 30.991 31.823 -0.097 0.000 0.714 613 V HN 0.437 nan 8.190 nan 0.000 0.487 614 A N 0.550 123.214 122.820 -0.260 0.000 1.935 614 A HA 0.391 4.711 4.320 -0.000 0.000 0.214 614 A C 2.409 179.812 177.584 -0.301 0.000 1.178 614 A CA 1.404 53.298 52.037 -0.239 0.000 0.640 614 A CB -0.726 18.227 19.000 -0.078 0.000 0.825 614 A HN 0.792 nan 8.150 nan 0.000 0.447 615 A N -0.328 122.331 122.820 -0.268 0.000 1.969 615 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 615 A C 2.284 179.543 177.584 -0.542 0.000 1.169 615 A CA 1.722 53.617 52.037 -0.237 0.000 0.635 615 A CB -1.107 17.869 19.000 -0.039 0.000 0.810 615 A HN 0.622 nan 8.150 nan 0.000 0.445 616 G N -0.498 107.670 108.800 -1.053 0.000 2.394 616 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.215 616 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.215 616 G C 1.491 175.787 174.900 -1.006 0.000 1.165 616 G CA 1.145 45.164 45.100 -1.802 0.000 0.784 616 G HN 0.282 nan 8.290 nan 0.000 0.535 617 V N 1.074 120.493 119.914 -0.826 0.000 2.295 617 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 617 V C 2.916 178.767 176.094 -0.406 0.000 1.049 617 V CA 1.454 63.409 62.300 -0.574 0.000 1.024 617 V CB -0.482 30.761 31.823 -0.965 0.000 0.648 617 V HN 0.326 nan 8.190 nan 0.000 0.447 618 L N -0.526 120.487 121.223 -0.351 0.000 2.083 618 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 618 L C 2.714 179.510 176.870 -0.124 0.000 1.083 618 L CA 1.765 56.508 54.840 -0.160 0.000 0.752 618 L CB -0.724 41.281 42.059 -0.091 0.000 0.899 618 L HN 0.538 nan 8.230 nan 0.000 0.433 619 C N 0.338 119.533 119.300 -0.175 0.000 2.429 619 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 619 C C 2.777 177.740 174.990 -0.044 0.000 1.262 619 C CA 0.886 59.857 59.018 -0.079 0.000 1.733 619 C CB -0.619 27.075 27.740 -0.077 0.000 2.010 619 C HN 0.484 nan 8.230 nan 0.000 0.483 620 E N 0.636 120.789 120.200 -0.078 0.000 2.077 620 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 620 E C 2.185 178.764 176.600 -0.036 0.000 0.989 620 E CA 1.256 57.634 56.400 -0.037 0.000 0.800 620 E CB -0.509 29.168 29.700 -0.038 0.000 0.746 620 E HN 0.698 nan 8.360 nan 0.000 0.452 621 L N 0.485 121.678 121.223 -0.050 0.000 2.072 621 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 621 L C 2.457 179.320 176.870 -0.012 0.000 1.079 621 L CA 0.867 55.694 54.840 -0.022 0.000 0.752 621 L CB -0.538 41.519 42.059 -0.004 0.000 0.906 621 L HN 0.023 nan 8.230 nan 0.000 0.436 622 A N -0.429 122.383 122.820 -0.013 0.000 2.234 622 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 622 A C 2.122 179.704 177.584 -0.004 0.000 1.167 622 A CA 1.141 53.173 52.037 -0.007 0.000 0.698 622 A CB -0.676 18.323 19.000 -0.002 0.000 0.779 622 A HN 0.529 nan 8.150 nan 0.000 0.475 623 Q N 0.142 119.943 119.800 0.001 0.000 2.561 623 Q HA -0.098 4.242 4.340 -0.000 0.000 0.217 623 Q C -0.845 175.153 176.000 -0.004 0.000 0.980 623 Q CA 0.739 56.546 55.803 0.007 0.000 0.927 623 Q CB 0.044 28.785 28.738 0.004 0.000 0.980 623 Q HN 0.570 nan 8.270 nan 0.000 0.525 624 D N 0.034 120.427 120.400 -0.012 0.000 2.686 624 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 624 D C -0.316 175.970 176.300 -0.022 0.000 1.260 624 D CA -0.281 53.710 54.000 -0.016 0.000 0.910 624 D CB 1.606 42.397 40.800 -0.015 0.000 1.323 624 D HN 0.026 nan 8.370 nan 0.000 0.561 625 K N 1.961 122.344 120.400 -0.029 0.000 2.304 625 K HA -0.258 4.062 4.320 -0.000 0.000 0.204 625 K C 1.393 177.976 176.600 -0.028 0.000 1.044 625 K CA 1.470 57.735 56.287 -0.038 0.000 0.932 625 K CB 0.382 32.859 32.500 -0.039 0.000 0.735 625 K HN 0.482 nan 8.250 nan 0.000 0.468 626 E N -0.223 119.965 120.200 -0.019 0.000 1.999 626 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 626 E C 1.884 178.478 176.600 -0.009 0.000 0.995 626 E CA 1.052 57.444 56.400 -0.013 0.000 0.825 626 E CB -0.254 29.441 29.700 -0.009 0.000 0.777 626 E HN 0.375 nan 8.360 nan 0.000 0.459 627 A N 1.397 124.214 122.820 -0.005 0.000 1.917 627 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 627 A C 2.445 180.029 177.584 -0.001 0.000 1.182 627 A CA 2.333 54.371 52.037 0.003 0.000 0.633 627 A CB -1.081 17.924 19.000 0.008 0.000 0.819 627 A HN 0.483 nan 8.150 nan 0.000 0.448 628 A N 0.795 123.608 122.820 -0.011 0.000 1.903 628 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 628 A C 1.995 179.568 177.584 -0.018 0.000 1.191 628 A CA 2.127 54.152 52.037 -0.020 0.000 0.638 628 A CB -0.759 18.217 19.000 -0.040 0.000 0.823 628 A HN 0.845 nan 8.150 nan 0.000 0.451 629 E N -0.578 119.610 120.200 -0.019 0.000 2.285 629 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 629 E C 1.863 178.459 176.600 -0.006 0.000 0.997 629 E CA 0.747 57.138 56.400 -0.016 0.000 0.845 629 E CB -0.309 29.380 29.700 -0.019 0.000 0.782 629 E HN 0.499 nan 8.360 nan 0.000 0.491 630 A N 1.780 124.600 122.820 -0.001 0.000 1.929 630 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 630 A C 2.201 179.791 177.584 0.010 0.000 1.176 630 A CA 0.881 52.920 52.037 0.004 0.000 0.628 630 A CB -0.476 18.529 19.000 0.008 0.000 0.816 630 A HN 0.272 nan 8.150 nan 0.000 0.444 631 I N -0.806 119.772 120.570 0.013 0.000 2.286 631 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 631 I C 2.535 178.662 176.117 0.017 0.000 1.104 631 I CA 1.533 62.846 61.300 0.022 0.000 1.397 631 I CB -0.337 37.676 38.000 0.022 0.000 1.072 631 I HN 0.518 nan 8.210 nan 0.000 0.417 632 E N 1.665 121.869 120.200 0.007 0.000 2.051 632 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 632 E C 2.233 178.840 176.600 0.010 0.000 0.991 632 E CA 1.378 57.781 56.400 0.005 0.000 0.799 632 E CB -0.015 29.681 29.700 -0.006 0.000 0.748 632 E HN 0.456 nan 8.360 nan 0.000 0.449 633 A N 0.585 123.410 122.820 0.007 0.000 2.121 633 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 633 A C 1.719 179.311 177.584 0.013 0.000 1.154 633 A CA 1.199 53.240 52.037 0.008 0.000 0.679 633 A CB -0.204 18.798 19.000 0.004 0.000 0.795 633 A HN 0.176 nan 8.150 nan 0.000 0.458 634 E N -0.823 119.388 120.200 0.018 0.000 2.368 634 E HA 0.340 4.690 4.350 -0.000 0.000 0.188 634 E C 0.980 177.604 176.600 0.041 0.000 1.061 634 E CA 0.484 56.898 56.400 0.023 0.000 0.933 634 E CB -0.677 29.035 29.700 0.020 0.000 1.091 634 E HN 0.627 nan 8.360 nan 0.000 0.458 635 G N -0.113 108.711 108.800 0.041 0.000 2.160 635 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 635 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 635 G C 1.108 176.052 174.900 0.073 0.000 1.008 635 G CA 0.477 45.612 45.100 0.059 0.000 0.724 635 G HN 0.479 nan 8.290 nan 0.000 0.514 636 A N -0.694 122.157 122.820 0.051 0.000 2.024 636 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 636 A C 2.482 180.079 177.584 0.023 0.000 1.164 636 A CA 2.685 54.745 52.037 0.038 0.000 0.643 636 A CB -0.649 18.366 19.000 0.026 0.000 0.806 636 A HN 0.837 nan 8.150 nan 0.000 0.451 637 T N 0.354 114.925 114.554 0.028 0.000 2.708 637 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 637 T C 2.258 176.974 174.700 0.027 0.000 1.037 637 T CA 1.629 63.743 62.100 0.024 0.000 1.146 637 T CB -0.483 68.400 68.868 0.025 0.000 0.865 637 T HN 0.613 nan 8.240 nan 0.000 0.435 638 A N 2.492 125.339 122.820 0.045 0.000 1.858 638 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 638 A C 0.562 178.158 177.584 0.019 0.000 1.190 638 A CA 1.358 53.427 52.037 0.053 0.000 0.617 638 A CB -1.573 17.481 19.000 0.091 0.000 0.827 638 A HN 0.436 nan 8.150 nan 0.000 0.443 639 P HA -0.133 nan 4.420 nan 0.000 0.218 639 P C 1.512 178.711 177.300 -0.170 0.000 1.149 639 P CA 0.996 63.941 63.100 -0.260 0.000 0.817 639 P CB -0.159 31.191 31.700 -0.584 0.000 0.785 640 L N -0.828 120.346 121.223 -0.082 0.000 2.109 640 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 640 L C 2.651 179.521 176.870 -0.000 0.000 1.086 640 L CA 1.604 56.421 54.840 -0.039 0.000 0.760 640 L CB -1.424 40.627 42.059 -0.015 0.000 0.910 640 L HN 0.002 nan 8.230 nan 0.000 0.437 641 T N -0.955 113.613 114.554 0.023 0.000 2.737 641 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 641 T C 1.567 176.346 174.700 0.132 0.000 1.038 641 T CA 0.962 63.103 62.100 0.069 0.000 1.144 641 T CB -0.092 68.820 68.868 0.074 0.000 0.866 641 T HN 0.235 nan 8.240 nan 0.000 0.434 642 E N 0.724 120.972 120.200 0.081 0.000 2.516 642 E HA 0.049 4.399 4.350 -0.000 0.000 0.199 642 E C 1.281 177.932 176.600 0.084 0.000 1.069 642 E CA 0.255 56.706 56.400 0.085 0.000 0.876 642 E CB -0.029 29.683 29.700 0.019 0.000 0.843 642 E HN 0.281 nan 8.360 nan 0.000 0.530 643 L N -0.258 120.995 121.223 0.050 0.000 2.693 643 L HA 0.169 4.509 4.340 -0.000 0.000 0.235 643 L C 1.618 178.498 176.870 0.017 0.000 1.127 643 L CA 0.390 55.238 54.840 0.014 0.000 0.914 643 L CB 0.158 42.194 42.059 -0.040 0.000 1.193 643 L HN 0.015 nan 8.230 nan 0.000 0.502 644 L N -1.248 119.987 121.223 0.020 0.000 2.131 644 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 644 L C 1.715 178.448 176.870 -0.228 0.000 1.087 644 L CA 0.877 55.637 54.840 -0.134 0.000 0.767 644 L CB -0.366 41.537 42.059 -0.261 0.000 0.917 644 L HN 0.388 nan 8.230 nan 0.000 0.441 645 H N -1.736 117.326 119.070 -0.014 0.000 2.551 645 H HA 0.077 4.633 4.556 0.000 0.000 0.266 645 H C 1.192 176.511 175.328 -0.014 0.000 0.977 645 H CA -0.160 55.881 56.048 -0.012 0.000 1.163 645 H CB -0.106 29.651 29.762 -0.008 0.000 1.381 645 H HN 0.046 nan 8.280 nan 0.000 0.581 646 S N 1.720 117.464 115.700 0.073 0.000 2.702 646 S HA -0.117 4.353 4.470 -0.000 0.000 0.314 646 S C 1.712 176.323 174.600 0.019 0.000 1.244 646 S CA -0.346 57.876 58.200 0.037 0.000 1.058 646 S CB 0.313 63.522 63.200 0.014 0.000 0.783 646 S HN 0.685 nan 8.310 nan 0.000 0.503 647 R N 3.932 124.445 120.500 0.021 0.000 2.211 647 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 647 R C 0.702 176.999 176.300 -0.005 0.000 1.144 647 R CA 1.169 57.274 56.100 0.009 0.000 0.992 647 R CB -0.534 29.772 30.300 0.010 0.000 0.869 647 R HN 0.544 nan 8.270 nan 0.000 0.462 648 N N 1.863 120.560 118.700 -0.006 0.000 2.411 648 N HA -0.067 4.673 4.740 -0.000 0.000 0.259 648 N C 0.321 175.811 175.510 -0.033 0.000 1.103 648 N CA 0.206 53.247 53.050 -0.015 0.000 0.954 648 N CB 1.400 39.883 38.487 -0.007 0.000 1.085 648 N HN 0.404 nan 8.380 nan 0.000 0.485 649 E N 3.210 123.382 120.200 -0.046 0.000 2.051 649 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 649 E C 1.548 178.083 176.600 -0.109 0.000 0.991 649 E CA 1.366 57.722 56.400 -0.072 0.000 0.799 649 E CB -0.301 29.355 29.700 -0.073 0.000 0.748 649 E HN 0.813 nan 8.360 nan 0.000 0.449 650 G N 0.737 109.469 108.800 -0.114 0.000 2.469 650 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 650 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 650 G C 1.638 176.436 174.900 -0.171 0.000 1.150 650 G CA 1.280 46.265 45.100 -0.191 0.000 0.763 650 G HN 0.257 nan 8.290 nan 0.000 0.561 651 V N 1.504 121.390 119.914 -0.047 0.000 2.307 651 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 651 V C 3.323 179.413 176.094 -0.007 0.000 1.045 651 V CA 1.973 64.282 62.300 0.016 0.000 1.024 651 V CB -1.098 30.732 31.823 0.012 0.000 0.651 651 V HN 0.476 nan 8.190 nan 0.000 0.449 652 A N -0.012 122.781 122.820 -0.045 0.000 1.908 652 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 652 A C 2.399 179.943 177.584 -0.068 0.000 1.181 652 A CA 2.661 54.663 52.037 -0.058 0.000 0.627 652 A CB -1.063 17.891 19.000 -0.077 0.000 0.818 652 A HN 0.512 nan 8.150 nan 0.000 0.445 653 T N -1.307 113.177 114.554 -0.116 0.000 2.708 653 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 653 T C 1.786 176.440 174.700 -0.076 0.000 1.037 653 T CA 1.707 63.718 62.100 -0.147 0.000 1.146 653 T CB -0.414 68.297 68.868 -0.262 0.000 0.865 653 T HN 0.501 nan 8.240 nan 0.000 0.435 654 Y N 1.609 121.885 120.300 -0.040 0.000 2.145 654 Y HA 0.046 4.596 4.550 -0.000 0.000 0.286 654 Y C 2.757 178.634 175.900 -0.038 0.000 1.145 654 Y CA 0.074 58.148 58.100 -0.044 0.000 1.148 654 Y CB -1.319 37.094 38.460 -0.079 0.000 0.981 654 Y HN 0.191 nan 8.280 nan 0.000 0.507 655 A N 0.177 123.072 122.820 0.124 0.000 1.903 655 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 655 A C 2.518 180.133 177.584 0.052 0.000 1.191 655 A CA 2.581 54.650 52.037 0.053 0.000 0.638 655 A CB -1.346 17.661 19.000 0.013 0.000 0.823 655 A HN 0.428 nan 8.150 nan 0.000 0.451 656 A N -0.333 122.510 122.820 0.039 0.000 1.835 656 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 656 A C 2.587 180.236 177.584 0.109 0.000 1.199 656 A CA 2.541 54.604 52.037 0.044 0.000 0.615 656 A CB -1.421 17.574 19.000 -0.008 0.000 0.838 656 A HN 1.389 nan 8.150 nan 0.000 0.444 657 A N -0.841 122.045 122.820 0.111 0.000 2.023 657 A HA -0.137 4.183 4.320 -0.000 0.000 0.223 657 A C 2.201 179.910 177.584 0.208 0.000 1.180 657 A CA 2.391 54.532 52.037 0.173 0.000 0.659 657 A CB -0.982 18.122 19.000 0.174 0.000 0.817 657 A HN 0.502 nan 8.150 nan 0.000 0.466 658 V N -0.530 119.465 119.914 0.135 0.000 2.331 658 V HA -0.156 3.964 4.120 -0.000 0.000 0.242 658 V C 2.463 178.601 176.094 0.075 0.000 1.034 658 V CA 1.477 63.827 62.300 0.083 0.000 1.027 658 V CB -0.827 31.019 31.823 0.038 0.000 0.667 658 V HN 0.566 nan 8.190 nan 0.000 0.457 659 L N -0.614 120.658 121.223 0.081 0.000 2.051 659 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 659 L C 2.433 179.353 176.870 0.084 0.000 1.076 659 L CA 2.213 57.093 54.840 0.067 0.000 0.758 659 L CB -0.686 41.414 42.059 0.068 0.000 0.890 659 L HN 0.418 nan 8.230 nan 0.000 0.433 660 F N 0.659 120.610 119.950 0.002 0.000 2.051 660 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 660 F C 2.737 178.539 175.800 0.003 0.000 1.122 660 F CA 1.407 59.408 58.000 0.002 0.000 1.201 660 F CB -0.316 38.685 39.000 0.001 0.000 0.978 660 F HN -0.147 nan 8.300 nan 0.000 0.472 661 R N 1.154 121.547 120.500 -0.177 0.000 2.170 661 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 661 R C 1.426 177.584 176.300 -0.237 0.000 1.145 661 R CA 1.626 57.566 56.100 -0.267 0.000 0.984 661 R CB -1.242 29.043 30.300 -0.026 0.000 0.869 661 R HN 0.525 nan 8.270 nan 0.000 0.455 662 M N -0.217 119.292 119.600 -0.152 0.000 3.346 662 M HA 0.269 4.749 4.480 -0.000 0.000 0.240 662 M C -0.463 175.763 176.300 -0.122 0.000 1.190 662 M CA -0.231 55.004 55.300 -0.109 0.000 1.192 662 M CB 0.556 33.126 32.600 -0.051 0.000 1.182 662 M HN -0.165 nan 8.290 nan 0.000 0.570 663 S N -0.511 115.068 115.700 -0.201 0.000 2.697 663 S HA 0.656 5.126 4.470 -0.000 0.000 0.289 663 S C -0.238 174.266 174.600 -0.160 0.000 1.149 663 S CA -0.536 57.565 58.200 -0.164 0.000 0.850 663 S CB 2.232 65.334 63.200 -0.164 0.000 1.151 663 S HN 0.655 nan 8.310 nan 0.000 0.491 664 E N -0.107 120.035 120.200 -0.097 0.000 2.296 664 E HA -0.074 4.276 4.350 -0.000 0.000 0.306 664 E C -1.699 174.875 176.600 -0.044 0.000 1.075 664 E CA 0.064 56.424 56.400 -0.067 0.000 0.907 664 E CB -1.366 28.285 29.700 -0.082 0.000 1.254 664 E HN 0.737 nan 8.360 nan 0.000 0.429 665 D N 0.000 120.381 120.400 -0.032 0.000 6.856 665 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 665 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 665 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 665 D HN 0.000 nan 8.370 nan 0.000 0.683