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 1n46_1_A DATA FIRST_RESID 211 DATA SEQUENCE KPEPTDEEWE LIKTVTEAHV ATNAQXXXWK QKRKFLPEDI GQAPIVNAPE DATA SEQUENCE GGKVDLEAFS HFTKIITPAI TRVVDFAKKL PMFCELPCED QIILLKGCCM DATA SEQUENCE EIMSLRAAVR YDPESETLTL NGEMAVTRGQ LKNGGLGVVS DAIFDLGMSL DATA SEQUENCE SSFNLDDTEV ALLQAVLLMS SDRPGLACVE RIEKYQDSFL LAFEHYINYR DATA SEQUENCE KHHVTHFWPK LLMKVTDLRM IGACHASRFL HMKVECPTEL FPPLFLEVFE DATA SEQUENCE D 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 211 K HA 0.000 nan 4.320 nan 0.000 0.191 211 K C 0.000 176.561 176.600 -0.065 0.000 0.988 211 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 211 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 212 P HA 0.132 nan 4.420 nan 0.000 0.271 212 P C -0.619 176.475 177.300 -0.344 0.000 1.216 212 P CA -0.065 62.872 63.100 -0.272 0.000 0.776 212 P CB 0.807 32.254 31.700 -0.423 0.000 0.881 213 E N 2.823 122.889 120.200 -0.223 0.000 2.254 213 E HA 0.325 4.935 4.350 0.434 0.000 0.261 213 E C -2.243 174.234 176.600 -0.204 0.000 1.051 213 E CA -2.098 54.237 56.400 -0.107 0.000 0.902 213 E CB -0.060 29.688 29.700 0.079 0.000 1.168 213 E HN 0.341 nan 8.360 nan 0.000 0.423 214 P HA -0.055 nan 4.420 nan 0.000 0.264 214 P C -0.355 176.846 177.300 -0.166 0.000 1.193 214 P CA 0.185 63.082 63.100 -0.338 0.000 0.763 214 P CB 0.229 31.280 31.700 -1.083 0.000 0.810 215 T N -0.565 113.955 114.554 -0.057 0.000 2.748 215 T HA 0.049 4.660 4.350 0.434 0.000 0.304 215 T C 0.894 175.677 174.700 0.139 0.000 1.041 215 T CA -0.300 61.828 62.100 0.047 0.000 1.033 215 T CB 0.305 69.199 68.868 0.044 0.000 0.995 215 T HN 0.226 nan 8.240 nan 0.000 0.536 216 D N 0.848 121.367 120.400 0.198 0.000 2.116 216 D HA -0.103 4.797 4.640 0.434 0.000 0.193 216 D C 2.035 178.443 176.300 0.181 0.000 0.998 216 D CA 1.673 55.815 54.000 0.236 0.000 0.836 216 D CB -0.319 40.563 40.800 0.137 0.000 0.951 216 D HN 0.775 nan 8.370 nan 0.000 0.449 217 E N 0.782 121.042 120.200 0.100 0.000 2.106 217 E HA -0.111 4.500 4.350 0.434 0.000 0.192 217 E C 1.986 178.614 176.600 0.047 0.000 0.984 217 E CA 0.784 57.221 56.400 0.062 0.000 0.806 217 E CB -0.247 29.471 29.700 0.030 0.000 0.750 217 E HN 0.419 nan 8.360 nan 0.000 0.458 218 E N -0.305 119.907 120.200 0.020 0.000 2.110 218 E HA -0.166 4.445 4.350 0.434 0.000 0.193 218 E C 1.701 178.267 176.600 -0.057 0.000 0.988 218 E CA 0.885 57.257 56.400 -0.047 0.000 0.804 218 E CB -0.219 29.438 29.700 -0.072 0.000 0.745 218 E HN 0.375 nan 8.360 nan 0.000 0.458 219 W N 1.497 122.827 121.300 0.051 0.000 2.358 219 W HA -0.135 4.785 4.660 0.433 0.000 0.303 219 W C 2.405 178.938 176.519 0.022 0.000 1.208 219 W CA 0.577 57.945 57.345 0.038 0.000 1.274 219 W CB 0.042 29.514 29.460 0.018 0.000 1.138 219 W HN 0.102 nan 8.180 nan 0.000 0.515 220 E N 0.549 120.904 120.200 0.258 0.000 2.058 220 E HA -0.263 4.347 4.350 0.434 0.000 0.194 220 E C 2.156 178.814 176.600 0.096 0.000 0.997 220 E CA 1.363 57.851 56.400 0.146 0.000 0.801 220 E CB -0.524 29.233 29.700 0.096 0.000 0.746 220 E HN 0.275 nan 8.360 nan 0.000 0.450 221 L N 0.696 121.953 121.223 0.057 0.000 2.042 221 L HA -0.217 4.383 4.340 0.434 0.000 0.210 221 L C 2.515 179.433 176.870 0.081 0.000 1.076 221 L CA 1.033 55.890 54.840 0.028 0.000 0.749 221 L CB -0.255 41.773 42.059 -0.052 0.000 0.893 221 L HN 0.235 nan 8.230 nan 0.000 0.432 222 I N 0.107 120.721 120.570 0.073 0.000 2.163 222 I HA -0.395 4.035 4.170 0.434 0.000 0.243 222 I C 2.671 178.846 176.117 0.097 0.000 1.085 222 I CA 1.745 63.079 61.300 0.057 0.000 1.347 222 I CB -0.282 37.739 38.000 0.036 0.000 1.044 222 I HN 0.276 nan 8.210 nan 0.000 0.408 223 K N 0.353 120.838 120.400 0.142 0.000 2.026 223 K HA -0.180 4.400 4.320 0.434 0.000 0.208 223 K C 2.046 178.697 176.600 0.084 0.000 1.048 223 K CA 2.039 58.395 56.287 0.115 0.000 0.929 223 K CB -0.219 32.347 32.500 0.110 0.000 0.713 223 K HN 0.208 nan 8.250 nan 0.000 0.439 224 T N 1.008 115.608 114.554 0.076 0.000 2.607 224 T HA -0.175 4.435 4.350 0.434 0.000 0.267 224 T C 1.805 176.547 174.700 0.071 0.000 1.049 224 T CA 1.652 63.787 62.100 0.059 0.000 1.162 224 T CB -0.425 68.471 68.868 0.046 0.000 0.863 224 T HN 0.150 nan 8.240 nan 0.000 0.424 225 V N 0.978 120.955 119.914 0.104 0.000 2.407 225 V HA -0.182 4.198 4.120 0.434 0.000 0.248 225 V C 2.522 178.715 176.094 0.165 0.000 1.055 225 V CA 2.294 64.667 62.300 0.121 0.000 1.049 225 V CB -0.891 31.009 31.823 0.128 0.000 0.662 225 V HN 0.587 nan 8.190 nan 0.000 0.455 226 T N -0.229 114.390 114.554 0.108 0.000 2.737 226 T HA -0.171 4.440 4.350 0.434 0.000 0.265 226 T C 1.694 176.479 174.700 0.142 0.000 1.038 226 T CA 1.846 64.015 62.100 0.115 0.000 1.144 226 T CB -0.217 68.694 68.868 0.071 0.000 0.866 226 T HN 0.629 nan 8.240 nan 0.000 0.434 227 E N 1.036 121.299 120.200 0.105 0.000 2.051 227 E HA -0.088 4.522 4.350 0.434 0.000 0.192 227 E C 2.594 179.254 176.600 0.100 0.000 0.991 227 E CA 0.987 57.436 56.400 0.081 0.000 0.799 227 E CB -0.240 29.492 29.700 0.054 0.000 0.748 227 E HN 0.458 nan 8.360 nan 0.000 0.449 228 A N 1.109 124.006 122.820 0.129 0.000 1.908 228 A HA -0.275 4.305 4.320 0.434 0.000 0.218 228 A C 1.980 179.784 177.584 0.368 0.000 1.181 228 A CA 2.188 54.320 52.037 0.157 0.000 0.627 228 A CB -0.788 18.210 19.000 -0.002 0.000 0.818 228 A HN 0.352 nan 8.150 nan 0.000 0.445 229 H N -0.212 119.050 119.070 0.320 0.000 2.307 229 H HA -0.059 4.758 4.556 0.435 0.000 0.303 229 H C 2.049 177.392 175.328 0.025 0.000 1.073 229 H CA 2.451 58.562 56.048 0.106 0.000 1.338 229 H CB -0.470 29.246 29.762 -0.077 0.000 1.389 229 H HN 0.284 nan 8.280 nan 0.000 0.503 230 V N 0.234 120.055 119.914 -0.154 0.000 2.626 230 V HA -0.057 4.323 4.120 0.434 0.000 0.252 230 V C 2.218 178.236 176.094 -0.126 0.000 1.067 230 V CA 1.822 63.992 62.300 -0.216 0.000 1.081 230 V CB -1.270 30.507 31.823 -0.076 0.000 0.686 230 V HN 0.583 nan 8.190 nan 0.000 0.468 231 A N 0.954 123.747 122.820 -0.045 0.000 2.067 231 A HA -0.068 4.512 4.320 0.434 0.000 0.219 231 A C 2.145 179.711 177.584 -0.031 0.000 1.158 231 A CA 2.011 54.036 52.037 -0.021 0.000 0.661 231 A CB -0.830 18.177 19.000 0.012 0.000 0.801 231 A HN 0.946 nan 8.150 nan 0.000 0.452 232 T N -4.358 110.167 114.554 -0.049 0.000 3.228 232 T HA 0.282 4.893 4.350 0.434 0.000 0.278 232 T C 0.080 174.714 174.700 -0.111 0.000 1.014 232 T CA 0.001 62.077 62.100 -0.040 0.000 0.904 232 T CB -0.309 68.584 68.868 0.041 0.000 1.110 232 T HN 0.204 nan 8.240 nan 0.000 0.541 233 N N 1.636 120.229 118.700 -0.178 0.000 2.610 233 N HA 0.486 5.487 4.740 0.434 0.000 0.307 233 N C 0.126 175.566 175.510 -0.117 0.000 1.813 233 N CA -0.208 52.716 53.050 -0.211 0.000 0.901 233 N CB 0.425 38.636 38.487 -0.460 0.000 1.354 233 N HN 0.557 nan 8.380 nan 0.000 0.491 234 A N 2.170 124.949 122.820 -0.069 0.000 2.475 234 A HA -0.043 4.538 4.320 0.434 0.000 0.289 234 A C 0.481 178.069 177.584 0.008 0.000 0.889 234 A CA 1.086 53.106 52.037 -0.027 0.000 1.134 234 A CB -0.492 18.497 19.000 -0.018 0.000 0.732 234 A HN 0.693 nan 8.150 nan 0.000 0.377 240 K N 3.017 123.005 120.400 -0.686 0.000 2.355 240 K HA 0.198 4.779 4.320 0.434 0.000 0.270 240 K C 0.452 176.919 176.600 -0.222 0.000 1.003 240 K CA 0.622 56.572 56.287 -0.561 0.000 0.957 240 K CB 0.300 32.333 32.500 -0.778 0.000 0.939 240 K HN 0.086 nan 8.250 nan 0.000 0.482 241 Q N 1.516 121.248 119.800 -0.114 0.000 3.242 241 Q HA -0.237 4.364 4.340 0.434 0.000 0.024 241 Q C -0.276 175.721 176.000 -0.005 0.000 1.714 241 Q CA 0.908 56.686 55.803 -0.042 0.000 0.238 241 Q CB -0.369 28.337 28.738 -0.053 0.000 0.593 241 Q HN 0.853 nan 8.270 nan 0.000 0.322 242 K N -2.192 118.217 120.400 0.015 0.000 3.612 242 K HA -0.273 4.307 4.320 0.434 0.000 0.274 242 K C 0.173 176.793 176.600 0.032 0.000 1.123 242 K CA 1.907 58.209 56.287 0.025 0.000 1.059 242 K CB -0.867 31.647 32.500 0.023 0.000 1.330 242 K HN 0.686 nan 8.250 nan 0.000 0.477 243 R N 2.692 123.214 120.500 0.036 0.000 2.401 243 R HA 0.141 4.741 4.340 0.434 0.000 0.299 243 R C -0.999 175.295 176.300 -0.009 0.000 1.064 243 R CA -0.029 56.075 56.100 0.008 0.000 1.000 243 R CB 0.499 30.816 30.300 0.027 0.000 0.973 243 R HN 0.046 nan 8.270 nan 0.000 0.438 244 K N 4.462 124.844 120.400 -0.030 0.000 2.182 244 K HA 0.256 4.836 4.320 0.434 0.000 0.262 244 K C -0.892 175.676 176.600 -0.054 0.000 0.957 244 K CA -0.575 55.730 56.287 0.031 0.000 0.842 244 K CB 1.343 33.868 32.500 0.042 0.000 1.099 244 K HN 0.356 nan 8.250 nan 0.000 0.438 245 F N 2.101 122.069 119.950 0.031 0.000 2.412 245 F HA 0.107 4.894 4.527 0.433 0.000 0.348 245 F C 0.638 176.436 175.800 -0.004 0.000 1.102 245 F CA -0.853 57.164 58.000 0.027 0.000 1.196 245 F CB 0.528 39.544 39.000 0.026 0.000 1.144 245 F HN 0.333 nan 8.300 nan 0.000 0.541 246 L N 7.080 128.365 121.223 0.103 0.000 2.513 246 L HA 0.242 4.843 4.340 0.434 0.000 0.272 246 L C -2.243 174.645 176.870 0.029 0.000 1.187 246 L CA -1.539 53.296 54.840 -0.009 0.000 0.895 246 L CB -0.244 41.766 42.059 -0.083 0.000 1.147 246 L HN 0.297 nan 8.230 nan 0.000 0.483 247 P HA -0.027 nan 4.420 nan 0.000 0.263 247 P C 0.092 177.378 177.300 -0.024 0.000 1.175 247 P CA 0.139 63.227 63.100 -0.020 0.000 0.761 247 P CB 0.475 32.141 31.700 -0.056 0.000 0.794 248 E N 2.334 122.531 120.200 -0.004 0.000 2.265 248 E HA -0.172 4.439 4.350 0.434 0.000 0.196 248 E C 1.313 177.906 176.600 -0.013 0.000 0.996 248 E CA 1.034 57.434 56.400 -0.000 0.000 0.832 248 E CB -0.350 29.346 29.700 -0.006 0.000 0.756 248 E HN 0.613 nan 8.360 nan 0.000 0.491 249 D N 0.099 120.485 120.400 -0.023 0.000 2.264 249 D HA -0.157 4.743 4.640 0.434 0.000 0.208 249 D C 1.741 178.020 176.300 -0.035 0.000 0.966 249 D CA 0.318 54.304 54.000 -0.024 0.000 0.864 249 D CB -0.042 40.746 40.800 -0.021 0.000 0.933 249 D HN 0.088 nan 8.370 nan 0.000 0.499 250 I N 1.829 122.358 120.570 -0.069 0.000 2.090 250 I HA -0.092 4.339 4.170 0.434 0.000 0.236 250 I C 2.068 178.152 176.117 -0.056 0.000 1.064 250 I CA 1.682 62.918 61.300 -0.107 0.000 1.324 250 I CB -1.317 36.526 38.000 -0.260 0.000 1.044 250 I HN 0.205 nan 8.210 nan 0.000 0.399 251 G N 1.532 110.314 108.800 -0.031 0.000 4.951 251 G HA2 0.488 4.709 3.960 0.434 0.000 0.282 251 G HA3 0.488 4.709 3.960 0.434 0.000 0.282 251 G C -0.180 174.738 174.900 0.030 0.000 1.301 251 G CA -0.122 44.989 45.100 0.019 0.000 0.975 251 G HN 0.307 nan 8.290 nan 0.000 0.589 252 Q N -0.037 119.771 119.800 0.013 0.000 2.313 252 Q HA 0.502 5.103 4.340 0.434 0.000 0.255 252 Q C -0.640 175.362 176.000 0.002 0.000 0.944 252 Q CA -0.785 55.023 55.803 0.009 0.000 0.881 252 Q CB 2.548 31.291 28.738 0.008 0.000 1.375 252 Q HN 0.389 nan 8.270 nan 0.000 0.422 253 A N 3.279 126.100 122.820 0.001 0.000 2.450 253 A HA 0.379 4.959 4.320 0.434 0.000 0.255 253 A C -1.600 175.982 177.584 -0.004 0.000 1.096 253 A CA -0.904 51.132 52.037 -0.002 0.000 0.778 253 A CB -0.024 18.975 19.000 -0.002 0.000 1.031 253 A HN 0.546 nan 8.150 nan 0.000 0.494 254 P HA -0.096 nan 4.420 nan 0.000 0.216 254 P C 0.051 177.348 177.300 -0.006 0.000 1.154 254 P CA 1.221 64.317 63.100 -0.005 0.000 0.865 254 P CB 0.081 31.777 31.700 -0.006 0.000 0.789 255 I N -0.745 119.822 120.570 -0.005 0.000 2.418 255 I HA 0.152 4.583 4.170 0.434 0.000 0.287 255 I C -0.371 175.742 176.117 -0.006 0.000 1.008 255 I CA -1.049 60.248 61.300 -0.006 0.000 1.104 255 I CB 1.982 39.979 38.000 -0.005 0.000 1.264 255 I HN -0.373 nan 8.210 nan 0.000 0.438 256 V N 7.274 127.184 119.914 -0.008 0.000 2.406 256 V HA 0.285 4.665 4.120 0.434 0.000 0.272 256 V C 0.932 177.021 176.094 -0.008 0.000 1.043 256 V CA -0.324 61.971 62.300 -0.009 0.000 0.915 256 V CB 0.970 32.786 31.823 -0.012 0.000 0.988 256 V HN 0.664 nan 8.190 nan 0.000 0.466 257 N N 2.803 121.499 118.700 -0.008 0.000 2.197 257 N HA 0.357 5.357 4.740 0.434 0.000 0.201 257 N C 0.179 175.684 175.510 -0.009 0.000 1.148 257 N CA 0.440 53.485 53.050 -0.008 0.000 0.883 257 N CB 1.551 40.034 38.487 -0.006 0.000 1.012 257 N HN 0.744 nan 8.380 nan 0.000 0.507 258 A N 0.866 123.679 122.820 -0.010 0.000 2.594 258 A HA 0.685 5.266 4.320 0.434 0.000 0.291 258 A C -2.647 174.928 177.584 -0.015 0.000 1.105 258 A CA -1.116 50.914 52.037 -0.012 0.000 0.694 258 A CB 0.460 19.453 19.000 -0.012 0.000 1.291 258 A HN -0.152 nan 8.150 nan 0.000 0.410 259 P HA 0.219 nan 4.420 nan 0.000 0.264 259 P C -0.381 176.906 177.300 -0.022 0.000 1.183 259 P CA 0.388 63.475 63.100 -0.021 0.000 0.763 259 P CB 0.387 32.074 31.700 -0.022 0.000 0.807 260 E N 0.732 120.918 120.200 -0.024 0.000 2.318 260 E HA 0.433 5.043 4.350 0.434 0.000 0.265 260 E C 0.921 177.506 176.600 -0.025 0.000 1.069 260 E CA 0.141 56.528 56.400 -0.022 0.000 0.893 260 E CB 0.446 30.132 29.700 -0.024 0.000 1.076 260 E HN 0.693 nan 8.360 nan 0.000 0.414 261 G N 1.252 110.041 108.800 -0.019 0.000 2.131 261 G HA2 -0.237 3.983 3.960 0.434 0.000 0.223 261 G HA3 -0.237 3.983 3.960 0.434 0.000 0.223 261 G C 0.697 175.570 174.900 -0.045 0.000 0.990 261 G CA 0.183 45.270 45.100 -0.022 0.000 0.671 261 G HN 0.735 nan 8.290 nan 0.000 0.521 262 G N -0.869 107.904 108.800 -0.045 0.000 2.545 262 G HA2 0.378 4.598 3.960 0.434 0.000 0.212 262 G HA3 0.378 4.598 3.960 0.434 0.000 0.212 262 G C 0.733 175.594 174.900 -0.065 0.000 1.144 262 G CA 0.882 45.944 45.100 -0.063 0.000 0.813 262 G HN 0.406 nan 8.290 nan 0.000 0.531 263 K N 0.133 120.508 120.400 -0.041 0.000 2.340 263 K HA 0.549 5.129 4.320 0.434 0.000 0.244 263 K C -0.894 175.692 176.600 -0.023 0.000 0.973 263 K CA -0.854 55.411 56.287 -0.035 0.000 0.828 263 K CB 2.398 34.883 32.500 -0.024 0.000 1.226 263 K HN -0.130 nan 8.250 nan 0.000 0.437 264 V N 2.119 122.012 119.914 -0.034 0.000 2.455 264 V HA 0.006 4.387 4.120 0.434 0.000 0.273 264 V C 0.497 176.591 176.094 -0.001 0.000 1.045 264 V CA -0.417 61.868 62.300 -0.025 0.000 0.976 264 V CB 0.759 32.511 31.823 -0.119 0.000 0.993 264 V HN 0.591 nan 8.190 nan 0.000 0.475 265 D N 4.817 125.250 120.400 0.055 0.000 2.344 265 D HA 0.095 4.996 4.640 0.434 0.000 0.253 265 D C 1.113 177.477 176.300 0.107 0.000 1.255 265 D CA -0.193 53.848 54.000 0.067 0.000 0.894 265 D CB 1.085 41.930 40.800 0.075 0.000 1.067 265 D HN 0.473 nan 8.370 nan 0.000 0.492 266 L N 3.191 124.454 121.223 0.066 0.000 2.079 266 L HA -0.159 4.441 4.340 0.434 0.000 0.210 266 L C 2.385 179.352 176.870 0.160 0.000 1.081 266 L CA 1.044 55.941 54.840 0.095 0.000 0.752 266 L CB -0.353 41.731 42.059 0.042 0.000 0.896 266 L HN 0.565 nan 8.230 nan 0.000 0.433 267 E N 0.392 120.663 120.200 0.118 0.000 2.051 267 E HA -0.232 4.379 4.350 0.434 0.000 0.192 267 E C 2.255 178.959 176.600 0.173 0.000 0.991 267 E CA 1.245 57.726 56.400 0.135 0.000 0.799 267 E CB 0.034 29.793 29.700 0.099 0.000 0.748 267 E HN 0.443 nan 8.360 nan 0.000 0.449 268 A N 0.781 123.659 122.820 0.097 0.000 1.908 268 A HA -0.216 4.364 4.320 0.434 0.000 0.218 268 A C 2.012 179.614 177.584 0.029 0.000 1.181 268 A CA 1.514 53.537 52.037 -0.023 0.000 0.627 268 A CB -0.962 18.085 19.000 0.079 0.000 0.818 268 A HN 0.499 nan 8.150 nan 0.000 0.445 269 F N 2.000 121.995 119.950 0.075 0.000 2.095 269 F HA -0.229 4.559 4.527 0.434 0.000 0.298 269 F C 2.793 178.607 175.800 0.023 0.000 1.104 269 F CA 2.225 60.298 58.000 0.123 0.000 1.232 269 F CB -0.399 38.627 39.000 0.044 0.000 0.987 269 F HN 0.327 nan 8.300 nan 0.000 0.475 270 S N -1.045 114.701 115.700 0.076 0.000 2.399 270 S HA -0.268 4.463 4.470 0.434 0.000 0.231 270 S C 1.784 176.239 174.600 -0.240 0.000 1.022 270 S CA 1.604 59.737 58.200 -0.113 0.000 0.983 270 S CB -1.144 62.031 63.200 -0.042 0.000 0.803 270 S HN 0.615 nan 8.310 nan 0.000 0.480 271 H N 0.537 119.451 119.070 -0.259 0.000 2.389 271 H HA 0.129 4.945 4.556 0.434 0.000 0.299 271 H C 1.581 176.699 175.328 -0.349 0.000 1.081 271 H CA 1.987 57.839 56.048 -0.328 0.000 1.345 271 H CB -0.429 29.070 29.762 -0.439 0.000 1.393 271 H HN 0.429 nan 8.280 nan 0.000 0.520 272 F N 0.234 120.122 119.950 -0.105 0.000 2.146 272 F HA -0.171 4.617 4.527 0.436 0.000 0.298 272 F C 2.702 178.278 175.800 -0.373 0.000 1.096 272 F CA 1.571 59.438 58.000 -0.222 0.000 1.275 272 F CB -1.185 37.672 39.000 -0.238 0.000 1.008 272 F HN 0.226 nan 8.300 nan 0.000 0.480 273 T N -2.492 111.830 114.554 -0.387 0.000 3.035 273 T HA -0.132 4.479 4.350 0.434 0.000 0.268 273 T C 1.874 176.408 174.700 -0.277 0.000 1.109 273 T CA 0.895 62.688 62.100 -0.512 0.000 1.119 273 T CB -0.372 68.096 68.868 -0.667 0.000 0.900 273 T HN 0.171 nan 8.240 nan 0.000 0.503 274 K N 1.065 121.341 120.400 -0.206 0.000 2.209 274 K HA 0.105 4.686 4.320 0.434 0.000 0.204 274 K C 1.863 178.406 176.600 -0.095 0.000 1.048 274 K CA 1.274 57.478 56.287 -0.138 0.000 0.940 274 K CB -0.234 32.178 32.500 -0.146 0.000 0.729 274 K HN 0.749 nan 8.250 nan 0.000 0.451 275 I N -2.958 117.559 120.570 -0.087 0.000 4.025 275 I HA 0.176 4.606 4.170 0.434 0.000 0.336 275 I C 1.282 177.354 176.117 -0.074 0.000 1.390 275 I CA -0.070 61.196 61.300 -0.057 0.000 1.099 275 I CB 0.290 38.276 38.000 -0.022 0.000 1.049 275 I HN -0.087 nan 8.210 nan 0.000 0.394 276 I N 1.178 121.669 120.570 -0.132 0.000 2.876 276 I HA -0.127 4.304 4.170 0.434 0.000 0.264 276 I C 2.150 178.236 176.117 -0.052 0.000 1.204 276 I CA 1.149 62.358 61.300 -0.150 0.000 1.485 276 I CB 0.185 37.948 38.000 -0.395 0.000 1.103 276 I HN 0.229 nan 8.210 nan 0.000 0.446 277 T N 1.879 116.414 114.554 -0.031 0.000 2.668 277 T HA -0.045 4.566 4.350 0.434 0.000 0.262 277 T C -0.605 174.101 174.700 0.009 0.000 1.045 277 T CA 1.516 63.627 62.100 0.018 0.000 1.152 277 T CB -1.208 67.675 68.868 0.025 0.000 0.864 277 T HN 0.253 nan 8.240 nan 0.000 0.419 278 P HA -0.047 nan 4.420 nan 0.000 0.216 278 P C 1.384 178.677 177.300 -0.013 0.000 1.150 278 P CA 1.340 64.434 63.100 -0.009 0.000 0.843 278 P CB -0.260 31.430 31.700 -0.016 0.000 0.787 279 A N -0.290 122.518 122.820 -0.020 0.000 1.877 279 A HA -0.171 4.410 4.320 0.434 0.000 0.216 279 A C 2.299 179.880 177.584 -0.006 0.000 1.186 279 A CA 1.588 53.611 52.037 -0.025 0.000 0.620 279 A CB -1.599 17.378 19.000 -0.038 0.000 0.822 279 A HN 0.136 nan 8.150 nan 0.000 0.443 280 I N -0.195 120.387 120.570 0.020 0.000 2.394 280 I HA -0.190 4.241 4.170 0.434 0.000 0.251 280 I C 2.810 178.930 176.117 0.004 0.000 1.136 280 I CA 1.701 63.017 61.300 0.026 0.000 1.425 280 I CB -0.359 37.678 38.000 0.061 0.000 1.079 280 I HN 0.543 nan 8.210 nan 0.000 0.425 281 T N -0.290 114.268 114.554 0.007 0.000 2.904 281 T HA -0.104 4.506 4.350 0.434 0.000 0.267 281 T C 2.030 176.731 174.700 0.002 0.000 1.059 281 T CA 0.818 62.921 62.100 0.005 0.000 1.137 281 T CB -0.147 68.727 68.868 0.010 0.000 0.879 281 T HN 0.265 nan 8.240 nan 0.000 0.467 282 R N 0.471 120.970 120.500 -0.002 0.000 2.096 282 R HA 0.004 4.604 4.340 0.434 0.000 0.235 282 R C 2.508 178.821 176.300 0.021 0.000 1.127 282 R CA 1.380 57.481 56.100 0.002 0.000 0.968 282 R CB -0.733 29.554 30.300 -0.021 0.000 0.861 282 R HN 0.367 nan 8.270 nan 0.000 0.440 283 V N 0.533 120.448 119.914 0.001 0.000 2.358 283 V HA -0.178 4.202 4.120 0.434 0.000 0.246 283 V C 2.415 178.518 176.094 0.015 0.000 1.047 283 V CA 1.429 63.736 62.300 0.012 0.000 1.035 283 V CB -0.381 31.426 31.823 -0.026 0.000 0.658 283 V HN 0.077 nan 8.190 nan 0.000 0.452 284 V N 0.436 120.337 119.914 -0.021 0.000 2.407 284 V HA -0.239 4.142 4.120 0.434 0.000 0.248 284 V C 2.230 178.291 176.094 -0.055 0.000 1.055 284 V CA 2.139 64.408 62.300 -0.052 0.000 1.049 284 V CB -0.678 31.134 31.823 -0.019 0.000 0.662 284 V HN 0.561 nan 8.190 nan 0.000 0.455 285 D N -0.680 119.715 120.400 -0.009 0.000 2.224 285 D HA -0.125 4.776 4.640 0.434 0.000 0.205 285 D C 1.818 178.112 176.300 -0.011 0.000 0.965 285 D CA 0.900 54.896 54.000 -0.006 0.000 0.852 285 D CB -0.230 40.578 40.800 0.012 0.000 0.947 285 D HN 0.476 nan 8.370 nan 0.000 0.494 286 F N 2.130 122.011 119.950 -0.115 0.000 2.075 286 F HA -0.146 4.644 4.527 0.439 0.000 0.297 286 F C 2.199 177.883 175.800 -0.194 0.000 1.113 286 F CA 1.686 59.612 58.000 -0.123 0.000 1.218 286 F CB -0.461 38.471 39.000 -0.112 0.000 0.984 286 F HN -0.053 nan 8.300 nan 0.000 0.472 287 A N 0.671 123.181 122.820 -0.517 0.000 1.933 287 A HA -0.189 4.391 4.320 0.434 0.000 0.218 287 A C 2.232 179.426 177.584 -0.650 0.000 1.175 287 A CA 1.790 53.278 52.037 -0.915 0.000 0.628 287 A CB -0.683 17.562 19.000 -1.258 0.000 0.814 287 A HN 0.479 nan 8.150 nan 0.000 0.444 288 K N -0.114 120.102 120.400 -0.306 0.000 2.288 288 K HA -0.046 4.534 4.320 0.434 0.000 0.201 288 K C 1.396 177.971 176.600 -0.042 0.000 1.048 288 K CA 1.024 57.303 56.287 -0.014 0.000 0.956 288 K CB -0.109 32.415 32.500 0.040 0.000 0.746 288 K HN 0.469 nan 8.250 nan 0.000 0.461 289 K N 0.926 121.244 120.400 -0.137 0.000 2.555 289 K HA 0.065 4.646 4.320 0.434 0.000 0.193 289 K C 0.397 176.911 176.600 -0.144 0.000 1.032 289 K CA 0.268 56.483 56.287 -0.120 0.000 1.004 289 K CB -0.011 32.423 32.500 -0.110 0.000 0.804 289 K HN 0.077 nan 8.250 nan 0.000 0.496 290 L N 2.072 123.181 121.223 -0.191 0.000 2.278 290 L HA 0.143 4.743 4.340 0.434 0.000 0.287 290 L C -1.719 175.131 176.870 -0.034 0.000 1.072 290 L CA -1.919 52.849 54.840 -0.121 0.000 0.819 290 L CB 0.835 42.793 42.059 -0.167 0.000 1.176 290 L HN -0.177 nan 8.230 nan 0.000 0.435 291 P HA -0.143 nan 4.420 nan 0.000 0.216 291 P C 1.636 178.863 177.300 -0.122 0.000 1.150 291 P CA 1.458 64.522 63.100 -0.061 0.000 0.837 291 P CB 0.201 31.865 31.700 -0.060 0.000 0.786 292 M N -2.486 116.979 119.600 -0.225 0.000 2.149 292 M HA -0.160 4.581 4.480 0.434 0.000 0.261 292 M C 2.040 178.141 176.300 -0.332 0.000 1.064 292 M CA 1.755 56.719 55.300 -0.560 0.000 1.102 292 M CB -0.968 31.017 32.600 -1.026 0.000 1.369 292 M HN -0.128 nan 8.290 nan 0.000 0.408 293 F N 0.274 120.090 119.950 -0.223 0.000 2.234 293 F HA -0.158 4.631 4.527 0.436 0.000 0.299 293 F C 2.035 177.792 175.800 -0.071 0.000 1.087 293 F CA 1.096 59.031 58.000 -0.108 0.000 1.340 293 F CB -0.143 38.789 39.000 -0.112 0.000 1.031 293 F HN 0.092 nan 8.300 nan 0.000 0.500 294 C N 0.723 120.010 119.300 -0.021 0.000 2.522 294 C HA -0.016 4.705 4.460 0.434 0.000 0.271 294 C C 2.131 177.068 174.990 -0.089 0.000 1.425 294 C CA 0.503 59.483 59.018 -0.063 0.000 1.751 294 C CB -1.619 26.119 27.740 -0.002 0.000 1.775 294 C HN 0.478 nan 8.230 nan 0.000 0.557 295 E N 0.278 120.429 120.200 -0.081 0.000 2.474 295 E HA 0.145 4.755 4.350 0.434 0.000 0.194 295 E C 0.205 176.792 176.600 -0.022 0.000 1.041 295 E CA 0.074 56.462 56.400 -0.021 0.000 0.874 295 E CB 0.210 29.944 29.700 0.056 0.000 0.914 295 E HN 0.618 nan 8.360 nan 0.000 0.498 296 L N 2.342 123.502 121.223 -0.105 0.000 2.418 296 L HA 0.264 4.864 4.340 0.434 0.000 0.265 296 L C -2.126 174.653 176.870 -0.153 0.000 1.143 296 L CA -2.243 52.527 54.840 -0.117 0.000 0.809 296 L CB 0.130 42.085 42.059 -0.173 0.000 1.124 296 L HN -0.185 nan 8.230 nan 0.000 0.456 297 P HA -0.003 nan 4.420 nan 0.000 0.272 297 P C 0.419 177.644 177.300 -0.124 0.000 1.230 297 P CA -0.459 62.586 63.100 -0.092 0.000 0.788 297 P CB 0.595 32.260 31.700 -0.058 0.000 0.949 298 C N 1.758 121.001 119.300 -0.096 0.000 2.401 298 C HA -0.179 4.541 4.460 0.434 0.000 0.276 298 C C 2.502 177.451 174.990 -0.069 0.000 1.233 298 C CA 1.555 60.521 59.018 -0.086 0.000 1.753 298 C CB -1.719 25.991 27.740 -0.049 0.000 2.029 298 C HN 0.723 nan 8.230 nan 0.000 0.478 299 E N 0.505 120.674 120.200 -0.051 0.000 2.153 299 E HA -0.152 4.459 4.350 0.434 0.000 0.194 299 E C 1.649 178.228 176.600 -0.035 0.000 0.988 299 E CA 1.817 58.196 56.400 -0.035 0.000 0.811 299 E CB -0.247 29.437 29.700 -0.027 0.000 0.746 299 E HN 0.653 nan 8.360 nan 0.000 0.466 300 D N -0.275 120.092 120.400 -0.054 0.000 2.149 300 D HA -0.099 4.802 4.640 0.434 0.000 0.201 300 D C 1.782 178.047 176.300 -0.058 0.000 0.972 300 D CA 0.691 54.663 54.000 -0.046 0.000 0.835 300 D CB -0.126 40.643 40.800 -0.052 0.000 0.966 300 D HN 0.273 nan 8.370 nan 0.000 0.476 301 Q N 0.026 119.727 119.800 -0.165 0.000 2.061 301 Q HA -0.139 4.461 4.340 0.434 0.000 0.204 301 Q C 2.359 178.428 176.000 0.115 0.000 0.984 301 Q CA 0.954 56.626 55.803 -0.217 0.000 0.846 301 Q CB -0.078 28.418 28.738 -0.404 0.000 0.902 301 Q HN 0.360 nan 8.270 nan 0.000 0.421 302 I N 0.464 121.059 120.570 0.041 0.000 2.113 302 I HA -0.314 4.117 4.170 0.434 0.000 0.238 302 I C 2.260 178.398 176.117 0.036 0.000 1.070 302 I CA 1.243 62.568 61.300 0.042 0.000 1.332 302 I CB -0.341 37.662 38.000 0.005 0.000 1.044 302 I HN 0.189 nan 8.210 nan 0.000 0.402 303 I N 0.073 120.658 120.570 0.024 0.000 2.208 303 I HA -0.304 4.127 4.170 0.434 0.000 0.245 303 I C 2.355 178.500 176.117 0.047 0.000 1.097 303 I CA 1.151 62.464 61.300 0.021 0.000 1.363 303 I CB -0.308 37.702 38.000 0.015 0.000 1.051 303 I HN 0.247 nan 8.210 nan 0.000 0.413 304 L N 0.096 121.379 121.223 0.100 0.000 2.109 304 L HA -0.118 4.482 4.340 0.434 0.000 0.207 304 L C 2.370 179.303 176.870 0.106 0.000 1.086 304 L CA 1.707 56.629 54.840 0.137 0.000 0.760 304 L CB -0.981 41.231 42.059 0.256 0.000 0.910 304 L HN 0.215 nan 8.230 nan 0.000 0.437 305 L N -0.879 120.414 121.223 0.116 0.000 2.046 305 L HA -0.233 4.367 4.340 0.434 0.000 0.208 305 L C 2.478 179.311 176.870 -0.062 0.000 1.077 305 L CA 1.208 56.057 54.840 0.016 0.000 0.747 305 L CB -0.535 41.543 42.059 0.031 0.000 0.896 305 L HN 0.192 nan 8.230 nan 0.000 0.432 306 K N 0.045 120.402 120.400 -0.072 0.000 2.063 306 K HA -0.142 4.438 4.320 0.434 0.000 0.208 306 K C 2.128 178.688 176.600 -0.066 0.000 1.048 306 K CA 1.415 57.619 56.287 -0.138 0.000 0.928 306 K CB -0.498 31.940 32.500 -0.103 0.000 0.713 306 K HN 0.431 nan 8.250 nan 0.000 0.442 307 G N 0.807 109.602 108.800 -0.007 0.000 2.403 307 G HA2 -0.225 3.995 3.960 0.434 0.000 0.216 307 G HA3 -0.225 3.995 3.960 0.434 0.000 0.216 307 G C 1.693 176.612 174.900 0.032 0.000 1.154 307 G CA 1.011 46.126 45.100 0.026 0.000 0.784 307 G HN 0.540 nan 8.290 nan 0.000 0.538 308 C N -2.000 117.308 119.300 0.013 0.000 2.926 308 C HA 0.358 5.078 4.460 0.434 0.000 0.272 308 C C 2.532 177.521 174.990 -0.002 0.000 1.249 308 C CA -0.242 58.779 59.018 0.006 0.000 1.691 308 C CB -1.227 26.512 27.740 -0.002 0.000 1.983 308 C HN 0.385 nan 8.230 nan 0.000 0.615 309 C N 1.583 120.877 119.300 -0.011 0.000 2.386 309 C HA -0.162 4.558 4.460 0.434 0.000 0.279 309 C C 2.801 177.834 174.990 0.071 0.000 1.208 309 C CA 2.345 61.355 59.018 -0.012 0.000 1.747 309 C CB -1.139 26.511 27.740 -0.150 0.000 2.046 309 C HN 0.684 nan 8.230 nan 0.000 0.453 310 M N 0.996 120.713 119.600 0.195 0.000 2.279 310 M HA -0.091 4.649 4.480 0.434 0.000 0.264 310 M C 1.822 178.102 176.300 -0.034 0.000 1.062 310 M CA 1.716 57.055 55.300 0.065 0.000 1.099 310 M CB -0.787 31.788 32.600 -0.042 0.000 1.394 310 M HN 0.492 nan 8.290 nan 0.000 0.426 311 E N -0.392 119.800 120.200 -0.013 0.000 2.072 311 E HA -0.160 4.450 4.350 0.434 0.000 0.191 311 E C 1.993 178.539 176.600 -0.090 0.000 0.985 311 E CA 1.666 58.035 56.400 -0.051 0.000 0.801 311 E CB -0.241 29.437 29.700 -0.037 0.000 0.750 311 E HN 0.555 nan 8.360 nan 0.000 0.452 312 I N 0.418 120.933 120.570 -0.093 0.000 2.333 312 I HA -0.210 4.220 4.170 0.434 0.000 0.246 312 I C 2.403 178.436 176.117 -0.141 0.000 1.106 312 I CA 0.762 61.975 61.300 -0.145 0.000 1.411 312 I CB -0.136 37.764 38.000 -0.166 0.000 1.082 312 I HN 0.112 nan 8.210 nan 0.000 0.420 313 M N 0.141 119.680 119.600 -0.103 0.000 2.106 313 M HA -0.235 4.506 4.480 0.434 0.000 0.259 313 M C 2.445 178.660 176.300 -0.142 0.000 1.068 313 M CA 1.851 57.085 55.300 -0.110 0.000 1.100 313 M CB -0.436 32.116 32.600 -0.080 0.000 1.351 313 M HN 0.142 nan 8.290 nan 0.000 0.404 314 S N 0.509 116.124 115.700 -0.142 0.000 2.387 314 S HA -0.078 4.652 4.470 0.434 0.000 0.226 314 S C 1.669 176.169 174.600 -0.167 0.000 1.026 314 S CA 0.888 58.996 58.200 -0.154 0.000 0.972 314 S CB -0.317 62.803 63.200 -0.134 0.000 0.814 314 S HN 0.334 nan 8.310 nan 0.000 0.477 315 L N 2.373 123.499 121.223 -0.162 0.000 1.976 315 L HA -0.037 4.563 4.340 0.434 0.000 0.209 315 L C 2.185 178.947 176.870 -0.179 0.000 1.071 315 L CA 1.793 56.529 54.840 -0.173 0.000 0.746 315 L CB -0.708 41.241 42.059 -0.182 0.000 0.890 315 L HN 0.096 nan 8.230 nan 0.000 0.432 316 R N -0.437 119.957 120.500 -0.177 0.000 2.096 316 R HA -0.169 4.432 4.340 0.434 0.000 0.240 316 R C 2.249 178.416 176.300 -0.222 0.000 1.139 316 R CA 1.559 57.556 56.100 -0.171 0.000 0.952 316 R CB -0.776 29.437 30.300 -0.146 0.000 0.854 316 R HN 0.585 nan 8.270 nan 0.000 0.436 317 A N 0.990 123.674 122.820 -0.227 0.000 1.902 317 A HA -0.106 4.475 4.320 0.434 0.000 0.217 317 A C 2.350 179.754 177.584 -0.299 0.000 1.181 317 A CA 1.676 53.548 52.037 -0.275 0.000 0.623 317 A CB -0.632 18.220 19.000 -0.248 0.000 0.818 317 A HN 0.422 nan 8.150 nan 0.000 0.443 318 A N -0.059 122.609 122.820 -0.253 0.000 1.898 318 A HA -0.002 4.579 4.320 0.434 0.000 0.216 318 A C 2.310 179.790 177.584 -0.174 0.000 1.181 318 A CA 1.974 53.868 52.037 -0.239 0.000 0.620 318 A CB -1.252 17.621 19.000 -0.212 0.000 0.819 318 A HN 1.240 nan 8.150 nan 0.000 0.442 319 V N -1.550 118.268 119.914 -0.161 0.000 2.867 319 V HA -0.083 4.297 4.120 0.434 0.000 0.260 319 V C 1.540 177.537 176.094 -0.162 0.000 1.099 319 V CA 1.822 64.064 62.300 -0.097 0.000 1.122 319 V CB -0.927 30.868 31.823 -0.047 0.000 0.708 319 V HN 0.511 nan 8.190 nan 0.000 0.490 320 R N -0.339 119.925 120.500 -0.393 0.000 2.547 320 R HA 0.194 4.795 4.340 0.434 0.000 0.258 320 R C 0.047 176.042 176.300 -0.508 0.000 1.115 320 R CA -0.384 55.227 56.100 -0.815 0.000 1.152 320 R CB -0.334 29.215 30.300 -1.252 0.000 1.221 320 R HN 0.666 nan 8.270 nan 0.000 0.539 321 Y N 1.616 121.745 120.300 -0.284 0.000 2.497 321 Y HA -0.016 4.790 4.550 0.426 0.000 0.334 321 Y C -0.165 175.770 175.900 0.058 0.000 1.199 321 Y CA -0.703 57.294 58.100 -0.171 0.000 1.425 321 Y CB 0.556 38.935 38.460 -0.135 0.000 1.291 321 Y HN 0.001 nan 8.280 nan 0.000 0.562 322 D N 7.482 127.532 120.400 -0.584 0.000 2.462 322 D HA 0.362 5.263 4.640 0.434 0.000 0.245 322 D C -2.369 173.523 176.300 -0.680 0.000 1.122 322 D CA -2.535 51.273 54.000 -0.320 0.000 0.864 322 D CB 1.946 42.793 40.800 0.077 0.000 1.098 322 D HN 0.259 nan 8.370 nan 0.000 0.541 323 P HA -0.111 nan 4.420 nan 0.000 0.218 323 P C 0.980 178.240 177.300 -0.068 0.000 1.149 323 P CA 0.916 63.865 63.100 -0.252 0.000 0.817 323 P CB 0.251 31.958 31.700 0.012 0.000 0.785 324 E N 0.183 120.359 120.200 -0.040 0.000 2.076 324 E HA -0.109 4.501 4.350 0.434 0.000 0.190 324 E C 1.675 178.298 176.600 0.039 0.000 0.979 324 E CA 1.617 58.026 56.400 0.015 0.000 0.807 324 E CB -0.559 29.153 29.700 0.020 0.000 0.761 324 E HN 0.213 nan 8.360 nan 0.000 0.454 325 S N -0.116 115.620 115.700 0.060 0.000 2.524 325 S HA 0.040 4.771 4.470 0.434 0.000 0.216 325 S C 0.324 175.015 174.600 0.152 0.000 0.987 325 S CA 0.313 58.591 58.200 0.131 0.000 0.909 325 S CB 0.039 63.409 63.200 0.284 0.000 0.781 325 S HN 0.356 nan 8.310 nan 0.000 0.521 326 E N 1.363 121.627 120.200 0.107 0.000 2.637 326 E HA -0.161 4.449 4.350 0.434 0.000 0.265 326 E C -0.142 176.718 176.600 0.433 0.000 1.073 326 E CA 1.121 57.667 56.400 0.244 0.000 0.778 326 E CB -2.811 27.033 29.700 0.240 0.000 1.362 326 E HN 0.882 nan 8.360 nan 0.000 0.413 327 T N -2.146 112.572 114.554 0.272 0.000 2.932 327 T HA 0.750 5.360 4.350 0.434 0.000 0.289 327 T C 0.347 175.099 174.700 0.088 0.000 1.039 327 T CA -0.988 61.308 62.100 0.325 0.000 1.024 327 T CB 2.181 71.192 68.868 0.238 0.000 1.090 327 T HN 0.136 nan 8.240 nan 0.000 0.496 328 L N 1.358 122.564 121.223 -0.028 0.000 2.334 328 L HA 0.551 5.152 4.340 0.434 0.000 0.275 328 L C 0.157 176.909 176.870 -0.197 0.000 1.036 328 L CA -0.898 53.783 54.840 -0.264 0.000 0.807 328 L CB 1.939 43.737 42.059 -0.436 0.000 1.231 328 L HN 0.763 nan 8.230 nan 0.000 0.438 329 T N 3.771 118.129 114.554 -0.326 0.000 2.821 329 T HA 0.489 5.099 4.350 0.434 0.000 0.307 329 T C -0.097 174.446 174.700 -0.262 0.000 1.034 329 T CA -0.452 61.485 62.100 -0.271 0.000 0.953 329 T CB 0.342 69.034 68.868 -0.295 0.000 0.968 329 T HN 0.247 nan 8.240 nan 0.000 0.462 330 L N 3.673 124.805 121.223 -0.151 0.000 2.349 330 L HA 0.405 5.005 4.340 0.434 0.000 0.275 330 L C 1.183 177.992 176.870 -0.103 0.000 1.115 330 L CA -0.408 54.355 54.840 -0.129 0.000 0.820 330 L CB 0.099 42.121 42.059 -0.062 0.000 1.135 330 L HN 0.789 nan 8.230 nan 0.000 0.445 331 N N 1.758 120.391 118.700 -0.112 0.000 2.778 331 N HA -0.233 4.767 4.740 0.434 0.000 0.249 331 N C 1.035 176.502 175.510 -0.071 0.000 1.069 331 N CA 0.372 53.372 53.050 -0.083 0.000 0.831 331 N CB -0.672 37.785 38.487 -0.051 0.000 1.142 331 N HN 1.165 nan 8.380 nan 0.000 0.573 332 G N 0.199 108.936 108.800 -0.104 0.000 2.166 332 G HA2 -0.349 3.872 3.960 0.434 0.000 0.260 332 G HA3 -0.349 3.872 3.960 0.434 0.000 0.260 332 G C 0.507 175.428 174.900 0.035 0.000 0.986 332 G CA 1.310 46.398 45.100 -0.021 0.000 0.683 332 G HN 0.773 nan 8.290 nan 0.000 0.527 333 E N -1.721 118.472 120.200 -0.012 0.000 2.467 333 E HA 0.354 4.964 4.350 0.434 0.000 0.213 333 E C 1.119 177.699 176.600 -0.034 0.000 0.823 333 E CA -0.238 56.158 56.400 -0.005 0.000 1.233 333 E CB 0.461 30.158 29.700 -0.005 0.000 1.233 333 E HN 0.466 nan 8.360 nan 0.000 0.585 334 M N 2.211 121.781 119.600 -0.050 0.000 2.085 334 M HA 0.544 5.284 4.480 0.434 0.000 0.309 334 M C -1.536 174.707 176.300 -0.095 0.000 0.947 334 M CA -0.541 54.724 55.300 -0.057 0.000 0.918 334 M CB 1.548 34.149 32.600 0.002 0.000 1.504 334 M HN 0.055 nan 8.290 nan 0.000 0.420 335 A N 4.822 127.505 122.820 -0.229 0.000 2.366 335 A HA 0.631 5.211 4.320 0.434 0.000 0.272 335 A C -0.498 177.047 177.584 -0.066 0.000 1.135 335 A CA -0.500 51.363 52.037 -0.290 0.000 0.804 335 A CB 0.273 18.771 19.000 -0.836 0.000 1.064 335 A HN 0.877 nan 8.150 nan 0.000 0.499 336 V N 0.775 120.744 119.914 0.091 0.000 2.876 336 V HA 0.878 5.259 4.120 0.434 0.000 0.312 336 V C 0.107 176.414 176.094 0.354 0.000 1.085 336 V CA -0.085 62.358 62.300 0.239 0.000 0.945 336 V CB 1.194 33.215 31.823 0.331 0.000 1.017 336 V HN 1.146 nan 8.190 nan 0.000 0.428 337 T N 0.421 115.150 114.554 0.291 0.000 2.824 337 T HA 0.395 5.006 4.350 0.434 0.000 0.277 337 T C 1.013 175.713 174.700 -0.000 0.000 0.975 337 T CA 0.256 62.482 62.100 0.210 0.000 0.966 337 T CB 1.303 70.225 68.868 0.089 0.000 1.054 337 T HN 0.995 nan 8.240 nan 0.000 0.533 338 R N -0.018 120.139 120.500 -0.572 0.000 2.092 338 R HA 0.002 4.603 4.340 0.434 0.000 0.231 338 R C 2.395 178.491 176.300 -0.340 0.000 1.119 338 R CA 1.680 57.171 56.100 -1.014 0.000 0.970 338 R CB -1.171 28.345 30.300 -1.307 0.000 0.864 338 R HN 0.839 nan 8.270 nan 0.000 0.440 339 G N 0.219 108.909 108.800 -0.182 0.000 2.404 339 G HA2 -0.260 3.960 3.960 0.434 0.000 0.215 339 G HA3 -0.260 3.960 3.960 0.434 0.000 0.215 339 G C 1.244 176.152 174.900 0.014 0.000 1.174 339 G CA 0.480 45.539 45.100 -0.069 0.000 0.780 339 G HN 0.384 nan 8.290 nan 0.000 0.537 340 Q N -0.719 119.121 119.800 0.068 0.000 2.050 340 Q HA -0.047 4.554 4.340 0.434 0.000 0.202 340 Q C 2.499 178.679 176.000 0.299 0.000 0.980 340 Q CA 1.077 56.986 55.803 0.177 0.000 0.840 340 Q CB -0.257 28.603 28.738 0.203 0.000 0.898 340 Q HN 0.385 nan 8.270 nan 0.000 0.424 341 L N 1.121 122.472 121.223 0.212 0.000 2.083 341 L HA -0.187 4.414 4.340 0.434 0.000 0.209 341 L C 2.192 179.069 176.870 0.010 0.000 1.083 341 L CA 1.855 56.709 54.840 0.022 0.000 0.752 341 L CB -0.395 41.687 42.059 0.039 0.000 0.899 341 L HN 0.024 nan 8.230 nan 0.000 0.433 342 K N -0.593 119.823 120.400 0.027 0.000 2.002 342 K HA -0.175 4.405 4.320 0.434 0.000 0.209 342 K C 1.947 178.577 176.600 0.050 0.000 1.048 342 K CA 1.805 58.101 56.287 0.015 0.000 0.930 342 K CB -0.184 32.301 32.500 -0.025 0.000 0.714 342 K HN 0.295 nan 8.250 nan 0.000 0.438 343 N N -0.014 118.729 118.700 0.072 0.000 2.244 343 N HA -0.079 4.921 4.740 0.434 0.000 0.183 343 N C 1.502 177.106 175.510 0.156 0.000 1.016 343 N CA 1.417 54.519 53.050 0.087 0.000 0.866 343 N CB -0.405 38.124 38.487 0.071 0.000 0.980 343 N HN 0.421 nan 8.380 nan 0.000 0.430 344 G N -1.179 107.784 108.800 0.272 0.000 3.124 344 G HA2 0.320 4.540 3.960 0.434 0.000 0.212 344 G HA3 0.320 4.540 3.960 0.434 0.000 0.212 344 G C 0.916 176.063 174.900 0.412 0.000 1.181 344 G CA 0.640 45.998 45.100 0.429 0.000 0.803 344 G HN 0.494 nan 8.290 nan 0.000 0.529 345 G N -0.469 108.472 108.800 0.235 0.000 2.901 345 G HA2 -0.219 4.001 3.960 0.434 0.000 0.194 345 G HA3 -0.219 4.001 3.960 0.434 0.000 0.194 345 G C 1.184 176.167 174.900 0.138 0.000 1.020 345 G CA 0.076 45.310 45.100 0.224 0.000 0.787 345 G HN 0.232 nan 8.290 nan 0.000 0.477 346 L N 1.650 122.923 121.223 0.083 0.000 2.395 346 L HA 0.287 4.888 4.340 0.434 0.000 0.218 346 L C 2.323 179.220 176.870 0.045 0.000 1.130 346 L CA 1.040 55.921 54.840 0.068 0.000 0.826 346 L CB -0.940 41.130 42.059 0.017 0.000 0.941 346 L HN 0.781 nan 8.230 nan 0.000 0.451 347 G N 0.670 109.485 108.800 0.024 0.000 2.627 347 G HA2 -0.435 3.786 3.960 0.434 0.000 0.312 347 G HA3 -0.435 3.786 3.960 0.434 0.000 0.312 347 G C 0.911 175.809 174.900 -0.003 0.000 1.299 347 G CA 0.489 45.586 45.100 -0.005 0.000 0.989 347 G HN 0.084 nan 8.290 nan 0.000 0.547 348 V N 0.557 120.465 119.914 -0.010 0.000 2.828 348 V HA -0.102 4.279 4.120 0.434 0.000 0.260 348 V C 2.970 179.071 176.094 0.012 0.000 1.101 348 V CA 2.732 65.028 62.300 -0.006 0.000 1.123 348 V CB -0.355 31.462 31.823 -0.010 0.000 0.704 348 V HN 0.770 nan 8.190 nan 0.000 0.493 349 V N -0.443 119.487 119.914 0.027 0.000 2.594 349 V HA -0.196 4.184 4.120 0.434 0.000 0.253 349 V C 2.610 178.730 176.094 0.043 0.000 1.069 349 V CA 2.066 64.388 62.300 0.037 0.000 1.082 349 V CB -0.521 31.342 31.823 0.067 0.000 0.680 349 V HN 0.695 nan 8.190 nan 0.000 0.469 350 S N -0.014 115.715 115.700 0.049 0.000 2.356 350 S HA -0.241 4.489 4.470 0.434 0.000 0.223 350 S C 1.815 176.507 174.600 0.153 0.000 1.032 350 S CA 1.909 60.173 58.200 0.107 0.000 1.005 350 S CB -0.374 62.849 63.200 0.038 0.000 0.867 350 S HN 0.654 nan 8.310 nan 0.000 0.449 351 D N 1.330 121.761 120.400 0.051 0.000 2.123 351 D HA -0.059 4.842 4.640 0.434 0.000 0.196 351 D C 2.215 178.555 176.300 0.065 0.000 0.992 351 D CA 1.368 55.394 54.000 0.043 0.000 0.833 351 D CB -0.618 40.180 40.800 -0.003 0.000 0.954 351 D HN 0.511 nan 8.370 nan 0.000 0.455 352 A N 0.674 123.515 122.820 0.035 0.000 1.933 352 A HA -0.118 4.462 4.320 0.434 0.000 0.218 352 A C 2.375 179.951 177.584 -0.014 0.000 1.175 352 A CA 0.866 52.904 52.037 0.002 0.000 0.628 352 A CB -0.585 18.410 19.000 -0.009 0.000 0.814 352 A HN 0.196 nan 8.150 nan 0.000 0.444 353 I N -2.235 118.339 120.570 0.007 0.000 2.286 353 I HA -0.156 4.275 4.170 0.434 0.000 0.245 353 I C 2.198 178.238 176.117 -0.129 0.000 1.104 353 I CA 0.954 62.211 61.300 -0.071 0.000 1.397 353 I CB -0.402 37.544 38.000 -0.090 0.000 1.072 353 I HN 0.244 nan 8.210 nan 0.000 0.417 354 F N 1.633 121.502 119.950 -0.135 0.000 2.095 354 F HA -0.265 4.524 4.527 0.437 0.000 0.298 354 F C 2.286 177.900 175.800 -0.310 0.000 1.104 354 F CA 1.746 59.621 58.000 -0.209 0.000 1.232 354 F CB -0.570 38.356 39.000 -0.123 0.000 0.987 354 F HN 0.104 nan 8.300 nan 0.000 0.475 355 D N -0.184 120.208 120.400 -0.013 0.000 2.117 355 D HA -0.150 4.751 4.640 0.434 0.000 0.197 355 D C 2.259 178.478 176.300 -0.134 0.000 0.987 355 D CA 0.907 54.860 54.000 -0.078 0.000 0.829 355 D CB -0.693 40.087 40.800 -0.034 0.000 0.961 355 D HN 0.173 nan 8.370 nan 0.000 0.460 356 L N 0.850 121.990 121.223 -0.138 0.000 2.046 356 L HA 0.001 4.601 4.340 0.434 0.000 0.208 356 L C 2.153 178.900 176.870 -0.204 0.000 1.077 356 L CA 2.072 56.813 54.840 -0.165 0.000 0.747 356 L CB -0.913 41.048 42.059 -0.162 0.000 0.896 356 L HN 0.054 nan 8.230 nan 0.000 0.432 357 G N -0.599 108.037 108.800 -0.273 0.000 2.446 357 G HA2 -0.315 3.905 3.960 0.434 0.000 0.217 357 G HA3 -0.315 3.905 3.960 0.434 0.000 0.217 357 G C 1.546 176.266 174.900 -0.301 0.000 1.168 357 G CA 1.197 46.119 45.100 -0.297 0.000 0.771 357 G HN 0.432 nan 8.290 nan 0.000 0.551 358 M N 1.421 120.712 119.600 -0.514 0.000 2.086 358 M HA -0.092 4.649 4.480 0.434 0.000 0.261 358 M C 2.928 179.206 176.300 -0.036 0.000 1.067 358 M CA 1.842 56.957 55.300 -0.307 0.000 1.116 358 M CB -0.213 32.224 32.600 -0.273 0.000 1.348 358 M HN 0.405 nan 8.290 nan 0.000 0.407 359 S N -0.094 115.579 115.700 -0.046 0.000 2.481 359 S HA -0.032 4.699 4.470 0.434 0.000 0.231 359 S C 1.708 176.392 174.600 0.140 0.000 0.996 359 S CA 0.542 58.777 58.200 0.059 0.000 0.942 359 S CB -0.253 62.958 63.200 0.018 0.000 0.768 359 S HN 0.282 nan 8.310 nan 0.000 0.520 360 L N 2.203 123.439 121.223 0.021 0.000 2.313 360 L HA 0.218 4.819 4.340 0.434 0.000 0.214 360 L C 2.521 179.551 176.870 0.267 0.000 1.119 360 L CA 0.928 55.788 54.840 0.032 0.000 0.809 360 L CB -1.466 40.536 42.059 -0.094 0.000 0.933 360 L HN 0.347 nan 8.230 nan 0.000 0.449 361 S N -0.224 115.619 115.700 0.240 0.000 2.387 361 S HA -0.213 4.517 4.470 0.434 0.000 0.230 361 S C 2.043 176.812 174.600 0.282 0.000 1.035 361 S CA 1.568 59.922 58.200 0.257 0.000 1.014 361 S CB -0.491 62.855 63.200 0.243 0.000 0.836 361 S HN 0.675 nan 8.310 nan 0.000 0.466 362 S N 0.945 116.829 115.700 0.307 0.000 2.453 362 S HA 0.062 4.792 4.470 0.434 0.000 0.231 362 S C 1.396 176.145 174.600 0.248 0.000 1.005 362 S CA 0.430 58.765 58.200 0.225 0.000 0.949 362 S CB -0.656 62.622 63.200 0.130 0.000 0.774 362 S HN 0.391 nan 8.310 nan 0.000 0.510 363 F N 2.305 122.391 119.950 0.227 0.000 2.502 363 F HA 0.213 4.832 4.527 0.153 0.000 0.298 363 F C 0.904 176.957 175.800 0.421 0.000 1.111 363 F CA -0.168 58.051 58.000 0.364 0.000 1.445 363 F CB -1.426 37.702 39.000 0.212 0.000 1.081 363 F HN 0.176 nan 8.300 nan 0.000 0.558 364 N N 0.773 119.752 118.700 0.464 0.000 2.714 364 N HA -0.212 4.788 4.740 0.434 0.000 0.252 364 N C -0.654 175.116 175.510 0.434 0.000 1.014 364 N CA -0.206 53.063 53.050 0.365 0.000 0.735 364 N CB -1.391 37.253 38.487 0.261 0.000 0.924 364 N HN 0.192 nan 8.380 nan 0.000 0.540 365 L N 0.346 121.819 121.223 0.417 0.000 2.543 365 L HA -0.022 4.578 4.340 0.434 0.000 0.285 365 L C 1.103 178.156 176.870 0.305 0.000 1.236 365 L CA 0.490 55.558 54.840 0.380 0.000 0.871 365 L CB 0.069 42.282 42.059 0.257 0.000 1.121 365 L HN 0.359 nan 8.230 nan 0.000 0.501 366 D N 0.382 120.974 120.400 0.319 0.000 2.494 366 D HA 0.116 5.016 4.640 0.434 0.000 0.259 366 D C 0.386 176.801 176.300 0.192 0.000 1.109 366 D CA -0.657 53.497 54.000 0.257 0.000 1.040 366 D CB 0.653 41.627 40.800 0.290 0.000 1.175 366 D HN 0.325 nan 8.370 nan 0.000 0.584 367 D N -0.546 119.962 120.400 0.179 0.000 2.133 367 D HA -0.136 4.764 4.640 0.434 0.000 0.195 367 D C 1.702 178.041 176.300 0.066 0.000 0.997 367 D CA 1.642 55.748 54.000 0.177 0.000 0.840 367 D CB -0.305 40.613 40.800 0.196 0.000 0.947 367 D HN 0.469 nan 8.370 nan 0.000 0.452 368 T N 0.717 115.279 114.554 0.014 0.000 2.777 368 T HA -0.110 4.501 4.350 0.434 0.000 0.266 368 T C 1.842 176.386 174.700 -0.259 0.000 1.040 368 T CA 1.024 63.020 62.100 -0.173 0.000 1.141 368 T CB -0.043 68.586 68.868 -0.398 0.000 0.868 368 T HN 0.245 nan 8.240 nan 0.000 0.444 369 E N 0.190 120.355 120.200 -0.060 0.000 2.072 369 E HA -0.069 4.541 4.350 0.434 0.000 0.191 369 E C 2.310 178.825 176.600 -0.143 0.000 0.985 369 E CA 0.784 57.212 56.400 0.046 0.000 0.801 369 E CB -0.069 29.888 29.700 0.429 0.000 0.750 369 E HN 0.221 nan 8.360 nan 0.000 0.452 370 V N 1.181 120.996 119.914 -0.165 0.000 2.358 370 V HA -0.244 4.136 4.120 0.434 0.000 0.246 370 V C 2.280 178.020 176.094 -0.590 0.000 1.047 370 V CA 1.740 63.846 62.300 -0.323 0.000 1.035 370 V CB -0.654 30.973 31.823 -0.327 0.000 0.658 370 V HN 0.318 nan 8.190 nan 0.000 0.452 371 A N -0.151 122.280 122.820 -0.648 0.000 1.883 371 A HA -0.183 4.398 4.320 0.434 0.000 0.217 371 A C 2.231 179.560 177.584 -0.425 0.000 1.186 371 A CA 1.926 53.616 52.037 -0.578 0.000 0.624 371 A CB -0.554 18.322 19.000 -0.206 0.000 0.822 371 A HN 0.490 nan 8.150 nan 0.000 0.444 372 L N -0.820 120.089 121.223 -0.524 0.000 1.994 372 L HA -0.177 4.424 4.340 0.434 0.000 0.208 372 L C 2.621 179.120 176.870 -0.618 0.000 1.071 372 L CA 1.178 55.596 54.840 -0.704 0.000 0.745 372 L CB -0.568 40.725 42.059 -1.276 0.000 0.892 372 L HN 0.372 nan 8.230 nan 0.000 0.431 373 L N -0.639 120.262 121.223 -0.537 0.000 2.013 373 L HA -0.314 4.286 4.340 0.434 0.000 0.212 373 L C 2.766 179.516 176.870 -0.201 0.000 1.073 373 L CA 1.537 56.287 54.840 -0.150 0.000 0.753 373 L CB -0.545 41.467 42.059 -0.078 0.000 0.890 373 L HN 0.367 nan 8.230 nan 0.000 0.432 374 Q N -0.700 118.908 119.800 -0.320 0.000 2.135 374 Q HA -0.214 4.387 4.340 0.434 0.000 0.204 374 Q C 2.367 178.289 176.000 -0.130 0.000 0.981 374 Q CA 1.622 57.242 55.803 -0.305 0.000 0.856 374 Q CB -0.285 28.050 28.738 -0.672 0.000 0.902 374 Q HN 0.602 nan 8.270 nan 0.000 0.425 375 A N 0.234 122.926 122.820 -0.213 0.000 1.929 375 A HA -0.080 4.500 4.320 0.434 0.000 0.216 375 A C 2.323 179.704 177.584 -0.337 0.000 1.176 375 A CA 0.852 52.611 52.037 -0.462 0.000 0.628 375 A CB -0.487 17.699 19.000 -1.356 0.000 0.816 375 A HN 0.194 nan 8.150 nan 0.000 0.444 376 V N 0.222 120.028 119.914 -0.180 0.000 2.332 376 V HA -0.277 4.103 4.120 0.434 0.000 0.248 376 V C 2.555 178.661 176.094 0.020 0.000 1.055 376 V CA 2.068 64.381 62.300 0.021 0.000 1.038 376 V CB -0.704 31.191 31.823 0.121 0.000 0.651 376 V HN 0.577 nan 8.190 nan 0.000 0.450 377 L N -1.020 120.188 121.223 -0.024 0.000 2.093 377 L HA -0.145 4.456 4.340 0.434 0.000 0.208 377 L C 2.408 179.282 176.870 0.007 0.000 1.085 377 L CA 1.108 55.938 54.840 -0.017 0.000 0.755 377 L CB -0.508 41.520 42.059 -0.052 0.000 0.904 377 L HN 0.351 nan 8.230 nan 0.000 0.435 378 L N -0.397 120.825 121.223 -0.001 0.000 2.017 378 L HA -0.135 4.465 4.340 0.434 0.000 0.208 378 L C 1.691 178.618 176.870 0.094 0.000 1.073 378 L CA 1.765 56.623 54.840 0.029 0.000 0.745 378 L CB -0.291 41.762 42.059 -0.011 0.000 0.894 378 L HN 0.155 nan 8.230 nan 0.000 0.432 379 M N 0.838 120.505 119.600 0.112 0.000 3.607 379 M HA 0.182 4.922 4.480 0.434 0.000 0.206 379 M C 0.093 176.482 176.300 0.147 0.000 1.314 379 M CA 0.240 55.656 55.300 0.193 0.000 1.526 379 M CB -1.242 31.541 32.600 0.305 0.000 1.101 379 M HN 0.123 nan 8.290 nan 0.000 0.539 380 S N 0.676 116.439 115.700 0.105 0.000 2.430 380 S HA 0.183 4.914 4.470 0.434 0.000 0.289 380 S C 1.258 175.901 174.600 0.071 0.000 1.143 380 S CA -0.500 57.745 58.200 0.076 0.000 1.067 380 S CB 0.920 64.151 63.200 0.052 0.000 0.964 380 S HN 0.642 nan 8.310 nan 0.000 0.485 381 S N 1.341 117.077 115.700 0.060 0.000 2.562 381 S HA -0.068 4.662 4.470 0.434 0.000 0.221 381 S C 0.917 175.534 174.600 0.029 0.000 0.975 381 S CA 0.287 58.513 58.200 0.044 0.000 0.918 381 S CB -0.167 63.052 63.200 0.031 0.000 0.772 381 S HN 0.784 nan 8.310 nan 0.000 0.531 382 D N 0.623 121.040 120.400 0.028 0.000 2.368 382 D HA 0.038 4.939 4.640 0.434 0.000 0.218 382 D C 0.107 176.419 176.300 0.021 0.000 1.112 382 D CA -0.417 53.595 54.000 0.020 0.000 0.834 382 D CB -0.185 40.625 40.800 0.017 0.000 0.953 382 D HN 0.112 nan 8.370 nan 0.000 0.505 383 R N 1.727 122.243 120.500 0.027 0.000 2.570 383 R HA 0.230 4.830 4.340 0.434 0.000 0.277 383 R C -2.300 174.011 176.300 0.018 0.000 1.039 383 R CA -1.538 54.577 56.100 0.025 0.000 1.065 383 R CB -0.797 29.523 30.300 0.032 0.000 0.964 383 R HN 0.115 nan 8.270 nan 0.000 0.428 384 P HA 0.079 nan 4.420 nan 0.000 0.268 384 P C 0.726 178.030 177.300 0.007 0.000 1.204 384 P CA 0.573 63.679 63.100 0.009 0.000 0.768 384 P CB 0.616 32.321 31.700 0.008 0.000 0.842 385 G N 1.613 110.415 108.800 0.003 0.000 2.213 385 G HA2 -0.220 4.000 3.960 0.434 0.000 0.236 385 G HA3 -0.220 4.000 3.960 0.434 0.000 0.236 385 G C 0.002 174.902 174.900 -0.001 0.000 0.991 385 G CA -0.452 44.648 45.100 0.000 0.000 0.629 385 G HN 0.459 nan 8.290 nan 0.000 0.517 386 L N 0.750 121.975 121.223 0.003 0.000 2.490 386 L HA 0.451 5.051 4.340 0.434 0.000 0.274 386 L C 1.893 178.760 176.870 -0.005 0.000 1.201 386 L CA 0.350 55.191 54.840 0.002 0.000 0.869 386 L CB 0.954 43.019 42.059 0.010 0.000 1.123 386 L HN 0.283 nan 8.230 nan 0.000 0.484 387 A N 2.042 124.856 122.820 -0.010 0.000 1.871 387 A HA -0.009 4.571 4.320 0.434 0.000 0.211 387 A C 1.191 178.763 177.584 -0.019 0.000 1.207 387 A CA 0.403 52.431 52.037 -0.015 0.000 0.620 387 A CB -0.251 18.738 19.000 -0.018 0.000 0.860 387 A HN 0.765 nan 8.150 nan 0.000 0.450 388 C N 1.148 120.435 119.300 -0.021 0.000 2.874 388 C HA 0.366 5.087 4.460 0.434 0.000 0.523 388 C C 1.945 176.911 174.990 -0.040 0.000 1.234 388 C CA -0.666 58.331 59.018 -0.034 0.000 1.485 388 C CB -1.789 25.931 27.740 -0.034 0.000 1.916 388 C HN 0.393 nan 8.230 nan 0.000 0.630 389 V N 1.416 121.311 119.914 -0.031 0.000 2.287 389 V HA -0.182 4.199 4.120 0.434 0.000 0.248 389 V C 2.499 178.565 176.094 -0.046 0.000 1.053 389 V CA 1.921 64.206 62.300 -0.024 0.000 1.027 389 V CB -0.203 31.610 31.823 -0.016 0.000 0.646 389 V HN 0.635 nan 8.190 nan 0.000 0.447 390 E N -0.219 119.943 120.200 -0.063 0.000 2.072 390 E HA -0.193 4.417 4.350 0.434 0.000 0.190 390 E C 2.338 178.848 176.600 -0.150 0.000 0.982 390 E CA 0.899 57.251 56.400 -0.081 0.000 0.803 390 E CB -0.276 29.384 29.700 -0.067 0.000 0.755 390 E HN 0.384 nan 8.360 nan 0.000 0.453 391 R N 0.907 121.287 120.500 -0.200 0.000 2.096 391 R HA -0.030 4.571 4.340 0.434 0.000 0.235 391 R C 2.258 178.191 176.300 -0.612 0.000 1.127 391 R CA 0.819 56.670 56.100 -0.414 0.000 0.968 391 R CB -0.413 29.685 30.300 -0.338 0.000 0.861 391 R HN 0.124 nan 8.270 nan 0.000 0.440 392 I N -0.042 120.377 120.570 -0.252 0.000 2.353 392 I HA -0.162 4.268 4.170 0.434 0.000 0.248 392 I C 2.253 178.375 176.117 0.008 0.000 1.119 392 I CA 1.228 62.502 61.300 -0.044 0.000 1.417 392 I CB -0.220 37.821 38.000 0.069 0.000 1.078 392 I HN 0.297 nan 8.210 nan 0.000 0.421 393 E N 0.864 121.045 120.200 -0.032 0.000 2.150 393 E HA -0.267 4.344 4.350 0.434 0.000 0.193 393 E C 2.151 178.754 176.600 0.005 0.000 0.985 393 E CA 0.977 57.384 56.400 0.011 0.000 0.814 393 E CB 0.119 29.817 29.700 -0.003 0.000 0.752 393 E HN 0.303 nan 8.360 nan 0.000 0.466 394 K N -0.419 119.925 120.400 -0.093 0.000 2.103 394 K HA -0.145 4.436 4.320 0.434 0.000 0.204 394 K C 1.806 178.416 176.600 0.017 0.000 1.052 394 K CA 0.979 57.216 56.287 -0.084 0.000 0.945 394 K CB -0.007 32.380 32.500 -0.189 0.000 0.722 394 K HN 0.111 nan 8.250 nan 0.000 0.443 395 Y N 1.381 121.696 120.300 0.025 0.000 2.200 395 Y HA -0.175 4.635 4.550 0.433 0.000 0.290 395 Y C 2.491 178.463 175.900 0.120 0.000 1.137 395 Y CA 1.031 59.139 58.100 0.013 0.000 1.163 395 Y CB -0.900 37.618 38.460 0.098 0.000 0.988 395 Y HN 0.254 nan 8.280 nan 0.000 0.518 396 Q N 0.337 120.356 119.800 0.364 0.000 2.061 396 Q HA -0.205 4.395 4.340 0.434 0.000 0.204 396 Q C 1.517 177.680 176.000 0.272 0.000 0.984 396 Q CA 1.941 57.952 55.803 0.346 0.000 0.846 396 Q CB -0.051 28.823 28.738 0.228 0.000 0.902 396 Q HN 0.381 nan 8.270 nan 0.000 0.421 397 D N -0.294 120.207 120.400 0.168 0.000 2.123 397 D HA -0.115 4.785 4.640 0.434 0.000 0.196 397 D C 2.051 178.406 176.300 0.092 0.000 0.992 397 D CA 1.358 55.429 54.000 0.119 0.000 0.833 397 D CB -0.169 40.672 40.800 0.068 0.000 0.954 397 D HN 0.177 nan 8.370 nan 0.000 0.455 398 S N 0.352 116.082 115.700 0.051 0.000 2.348 398 S HA -0.123 4.607 4.470 0.434 0.000 0.221 398 S C 1.858 176.424 174.600 -0.057 0.000 1.033 398 S CA 0.629 58.799 58.200 -0.050 0.000 1.010 398 S CB -0.458 62.662 63.200 -0.134 0.000 0.891 398 S HN 0.155 nan 8.310 nan 0.000 0.442 399 F N 1.778 121.782 119.950 0.089 0.000 2.091 399 F HA -0.088 4.700 4.527 0.435 0.000 0.299 399 F C 2.114 178.004 175.800 0.150 0.000 1.103 399 F CA 0.799 58.849 58.000 0.083 0.000 1.228 399 F CB -0.805 38.247 39.000 0.086 0.000 0.984 399 F HN 0.122 nan 8.300 nan 0.000 0.477 400 L N -1.139 120.319 121.223 0.392 0.000 2.083 400 L HA -0.220 4.380 4.340 0.434 0.000 0.209 400 L C 2.401 179.386 176.870 0.191 0.000 1.083 400 L CA 0.635 55.724 54.840 0.416 0.000 0.752 400 L CB -0.563 41.709 42.059 0.355 0.000 0.899 400 L HN 0.162 nan 8.230 nan 0.000 0.433 401 L N -0.078 121.156 121.223 0.019 0.000 2.027 401 L HA -0.123 4.478 4.340 0.434 0.000 0.206 401 L C 2.633 179.262 176.870 -0.403 0.000 1.074 401 L CA 2.008 56.687 54.840 -0.268 0.000 0.745 401 L CB -0.742 41.193 42.059 -0.208 0.000 0.898 401 L HN 0.148 nan 8.230 nan 0.000 0.433 402 A N -1.307 121.440 122.820 -0.123 0.000 1.972 402 A HA -0.234 4.347 4.320 0.434 0.000 0.219 402 A C 2.236 179.861 177.584 0.068 0.000 1.169 402 A CA 1.527 53.529 52.037 -0.058 0.000 0.635 402 A CB -0.947 18.049 19.000 -0.006 0.000 0.810 402 A HN 0.473 nan 8.150 nan 0.000 0.446 403 F N 0.814 120.743 119.950 -0.035 0.000 2.113 403 F HA -0.086 4.697 4.527 0.426 0.000 0.297 403 F C 2.168 177.879 175.800 -0.149 0.000 1.103 403 F CA 1.703 59.741 58.000 0.064 0.000 1.248 403 F CB -0.806 38.365 39.000 0.286 0.000 0.999 403 F HN 0.495 nan 8.300 nan 0.000 0.475 404 E N -0.865 119.030 120.200 -0.508 0.000 2.077 404 E HA -0.238 4.372 4.350 0.434 0.000 0.193 404 E C 2.194 178.584 176.600 -0.350 0.000 0.989 404 E CA 1.479 57.192 56.400 -1.145 0.000 0.800 404 E CB -0.362 28.458 29.700 -1.468 0.000 0.746 404 E HN 0.616 nan 8.360 nan 0.000 0.452 405 H N -1.615 117.329 119.070 -0.210 0.000 2.387 405 H HA -0.158 4.657 4.556 0.433 0.000 0.299 405 H C 1.935 177.251 175.328 -0.020 0.000 1.090 405 H CA 1.169 57.147 56.048 -0.118 0.000 1.332 405 H CB -0.076 29.611 29.762 -0.125 0.000 1.386 405 H HN 0.248 nan 8.280 nan 0.000 0.516 406 Y N 1.458 121.796 120.300 0.062 0.000 2.097 406 Y HA -0.252 4.553 4.550 0.426 0.000 0.282 406 Y C 2.369 178.422 175.900 0.255 0.000 1.152 406 Y CA 1.214 59.398 58.100 0.140 0.000 1.136 406 Y CB -0.295 38.261 38.460 0.160 0.000 0.975 406 Y HN 0.110 nan 8.280 nan 0.000 0.498 407 I N 0.690 121.448 120.570 0.312 0.000 2.264 407 I HA -0.350 4.080 4.170 0.434 0.000 0.248 407 I C 1.717 177.857 176.117 0.038 0.000 1.111 407 I CA 1.473 62.903 61.300 0.216 0.000 1.382 407 I CB -1.183 36.975 38.000 0.263 0.000 1.060 407 I HN 0.397 nan 8.210 nan 0.000 0.418 408 N N 0.526 119.228 118.700 0.004 0.000 2.166 408 N HA -0.238 4.763 4.740 0.434 0.000 0.186 408 N C 1.870 177.345 175.510 -0.059 0.000 1.019 408 N CA 1.226 54.262 53.050 -0.024 0.000 0.856 408 N CB -0.660 37.821 38.487 -0.010 0.000 0.993 408 N HN 0.503 nan 8.380 nan 0.000 0.426 409 Y N 1.721 121.955 120.300 -0.111 0.000 2.200 409 Y HA -0.002 4.810 4.550 0.437 0.000 0.290 409 Y C 2.156 177.947 175.900 -0.182 0.000 1.137 409 Y CA 1.356 59.383 58.100 -0.122 0.000 1.163 409 Y CB -0.082 38.321 38.460 -0.094 0.000 0.988 409 Y HN -0.137 nan 8.280 nan 0.000 0.518 410 R N 0.946 120.971 120.500 -0.793 0.000 2.092 410 R HA -0.093 4.507 4.340 0.434 0.000 0.231 410 R C 0.463 176.381 176.300 -0.637 0.000 1.119 410 R CA 1.334 56.948 56.100 -0.811 0.000 0.970 410 R CB -0.440 29.630 30.300 -0.384 0.000 0.864 410 R HN 0.396 nan 8.270 nan 0.000 0.440 411 K N 0.570 120.713 120.400 -0.428 0.000 3.162 411 K HA -0.142 4.439 4.320 0.434 0.000 0.268 411 K C -0.713 175.526 176.600 -0.601 0.000 1.062 411 K CA 0.303 56.366 56.287 -0.375 0.000 0.769 411 K CB -1.543 30.780 32.500 -0.294 0.000 1.274 411 K HN 0.450 nan 8.250 nan 0.000 0.478 412 H N 0.517 119.165 119.070 -0.702 0.000 2.972 412 H HA -0.032 4.782 4.556 0.431 0.000 0.343 412 H C 0.703 175.603 175.328 -0.713 0.000 1.054 412 H CA 0.759 56.286 56.048 -0.869 0.000 1.412 412 H CB 0.371 29.349 29.762 -1.306 0.000 1.385 412 H HN 0.283 nan 8.280 nan 0.000 0.600 413 H N 0.876 119.881 119.070 -0.109 0.000 2.820 413 H HA 0.221 5.040 4.556 0.437 0.000 0.291 413 H C 0.198 175.508 175.328 -0.030 0.000 1.412 413 H CA -0.440 55.567 56.048 -0.068 0.000 1.176 413 H CB -0.260 29.462 29.762 -0.066 0.000 1.467 413 H HN 0.267 nan 8.280 nan 0.000 0.517 414 V N -1.901 118.033 119.914 0.034 0.000 2.876 414 V HA 0.511 4.891 4.120 0.434 0.000 0.312 414 V C 0.388 176.525 176.094 0.072 0.000 1.085 414 V CA -1.084 61.254 62.300 0.063 0.000 0.945 414 V CB 2.052 33.910 31.823 0.058 0.000 1.017 414 V HN 0.344 nan 8.190 nan 0.000 0.428 415 T N 0.775 115.347 114.554 0.030 0.000 2.919 415 T HA 0.421 5.032 4.350 0.434 0.000 0.302 415 T C 0.289 175.004 174.700 0.025 0.000 1.031 415 T CA 0.771 62.828 62.100 -0.071 0.000 1.127 415 T CB -0.191 68.594 68.868 -0.138 0.000 0.952 415 T HN 1.462 nan 8.240 nan 0.000 0.540 416 H N -0.839 118.296 119.070 0.108 0.000 2.770 416 H HA -0.189 4.623 4.556 0.427 0.000 0.309 416 H C 0.287 175.694 175.328 0.132 0.000 1.206 416 H CA 0.635 56.749 56.048 0.111 0.000 1.147 416 H CB -2.064 27.730 29.762 0.054 0.000 1.422 416 H HN 0.680 nan 8.280 nan 0.000 0.420 417 F N -0.224 119.790 119.950 0.107 0.000 2.134 417 F HA -0.206 4.513 4.527 0.321 0.000 0.299 417 F C 2.370 178.244 175.800 0.123 0.000 1.097 417 F CA 1.793 59.822 58.000 0.049 0.000 1.264 417 F CB -0.160 38.830 39.000 -0.017 0.000 1.001 417 F HN 0.545 nan 8.300 nan 0.000 0.479 418 W N 3.242 124.603 121.300 0.102 0.000 2.329 418 W HA -0.194 4.722 4.660 0.427 0.000 0.324 418 W C -0.792 175.651 176.519 -0.126 0.000 1.222 418 W CA 1.637 58.959 57.345 -0.038 0.000 1.270 418 W CB -1.724 27.743 29.460 0.011 0.000 1.167 418 W HN -0.002 nan 8.180 nan 0.000 0.467 419 P HA -0.171 nan 4.420 nan 0.000 0.218 419 P C 1.168 178.300 177.300 -0.281 0.000 1.149 419 P CA 2.041 64.940 63.100 -0.334 0.000 0.817 419 P CB -0.305 31.326 31.700 -0.115 0.000 0.785 420 K N -0.742 119.549 120.400 -0.181 0.000 2.057 420 K HA -0.123 4.457 4.320 0.434 0.000 0.207 420 K C 2.129 178.622 176.600 -0.177 0.000 1.049 420 K CA 0.956 57.170 56.287 -0.121 0.000 0.931 420 K CB -0.732 31.735 32.500 -0.055 0.000 0.714 420 K HN 0.036 nan 8.250 nan 0.000 0.440 421 L N 1.270 122.274 121.223 -0.364 0.000 2.109 421 L HA -0.080 4.521 4.340 0.434 0.000 0.207 421 L C 1.759 178.333 176.870 -0.493 0.000 1.086 421 L CA 1.419 55.979 54.840 -0.466 0.000 0.760 421 L CB -0.308 41.421 42.059 -0.551 0.000 0.910 421 L HN 0.161 nan 8.230 nan 0.000 0.437 422 L N -1.306 119.527 121.223 -0.650 0.000 2.127 422 L HA -0.256 4.344 4.340 0.434 0.000 0.211 422 L C 2.539 179.188 176.870 -0.368 0.000 1.089 422 L CA 1.529 55.999 54.840 -0.617 0.000 0.757 422 L CB -0.428 41.157 42.059 -0.791 0.000 0.899 422 L HN 0.406 nan 8.230 nan 0.000 0.434 423 M N -0.080 119.333 119.600 -0.313 0.000 2.149 423 M HA -0.193 4.547 4.480 0.434 0.000 0.261 423 M C 2.080 178.256 176.300 -0.206 0.000 1.064 423 M CA 1.681 56.850 55.300 -0.218 0.000 1.102 423 M CB -0.177 32.318 32.600 -0.174 0.000 1.369 423 M HN -0.087 nan 8.290 nan 0.000 0.408 424 K N -0.313 119.932 120.400 -0.258 0.000 2.152 424 K HA -0.083 4.497 4.320 0.434 0.000 0.206 424 K C 1.964 178.452 176.600 -0.187 0.000 1.048 424 K CA 1.477 57.613 56.287 -0.252 0.000 0.933 424 K CB -1.376 30.913 32.500 -0.351 0.000 0.721 424 K HN 0.373 nan 8.250 nan 0.000 0.447 425 V N 1.191 121.001 119.914 -0.173 0.000 2.343 425 V HA -0.220 4.160 4.120 0.434 0.000 0.247 425 V C 2.219 178.253 176.094 -0.099 0.000 1.051 425 V CA 2.152 64.380 62.300 -0.120 0.000 1.036 425 V CB -0.943 30.820 31.823 -0.101 0.000 0.654 425 V HN 0.318 nan 8.190 nan 0.000 0.451 426 T N -0.277 114.212 114.554 -0.108 0.000 2.788 426 T HA -0.170 4.440 4.350 0.434 0.000 0.268 426 T C 1.639 176.293 174.700 -0.076 0.000 1.044 426 T CA 1.647 63.697 62.100 -0.083 0.000 1.139 426 T CB -0.359 68.456 68.868 -0.088 0.000 0.867 426 T HN 0.505 nan 8.240 nan 0.000 0.454 427 D N 1.125 121.468 120.400 -0.095 0.000 2.117 427 D HA 0.012 4.913 4.640 0.434 0.000 0.198 427 D C 2.128 178.383 176.300 -0.075 0.000 0.982 427 D CA 0.724 54.673 54.000 -0.085 0.000 0.828 427 D CB -0.397 40.338 40.800 -0.108 0.000 0.967 427 D HN 0.310 nan 8.370 nan 0.000 0.464 428 L N 0.425 121.595 121.223 -0.088 0.000 2.093 428 L HA -0.105 4.495 4.340 0.434 0.000 0.208 428 L C 2.568 179.410 176.870 -0.047 0.000 1.085 428 L CA 0.965 55.758 54.840 -0.078 0.000 0.755 428 L CB -0.184 41.816 42.059 -0.098 0.000 0.904 428 L HN -0.078 nan 8.230 nan 0.000 0.435 429 R N -0.343 120.133 120.500 -0.041 0.000 2.096 429 R HA -0.193 4.407 4.340 0.434 0.000 0.240 429 R C 2.312 178.610 176.300 -0.004 0.000 1.139 429 R CA 1.654 57.744 56.100 -0.017 0.000 0.952 429 R CB -0.365 29.924 30.300 -0.019 0.000 0.854 429 R HN 0.299 nan 8.270 nan 0.000 0.436 430 M N 0.048 119.640 119.600 -0.014 0.000 2.175 430 M HA -0.100 4.640 4.480 0.434 0.000 0.264 430 M C 2.368 178.675 176.300 0.011 0.000 1.063 430 M CA 1.595 56.894 55.300 -0.002 0.000 1.119 430 M CB -0.778 31.816 32.600 -0.011 0.000 1.377 430 M HN 0.129 nan 8.290 nan 0.000 0.415 431 I N 0.921 121.490 120.570 -0.001 0.000 2.208 431 I HA -0.209 4.222 4.170 0.434 0.000 0.245 431 I C 2.721 178.865 176.117 0.045 0.000 1.097 431 I CA 1.490 62.796 61.300 0.009 0.000 1.363 431 I CB -0.871 37.113 38.000 -0.026 0.000 1.051 431 I HN 0.359 nan 8.210 nan 0.000 0.413 432 G N 0.224 109.049 108.800 0.040 0.000 2.418 432 G HA2 -0.231 3.990 3.960 0.434 0.000 0.217 432 G HA3 -0.231 3.990 3.960 0.434 0.000 0.217 432 G C 1.852 176.828 174.900 0.126 0.000 1.158 432 G CA 0.782 45.935 45.100 0.089 0.000 0.771 432 G HN 0.494 nan 8.290 nan 0.000 0.545 433 A N -0.139 122.730 122.820 0.081 0.000 1.902 433 A HA -0.117 4.464 4.320 0.434 0.000 0.217 433 A C 2.582 180.213 177.584 0.078 0.000 1.181 433 A CA 1.837 53.918 52.037 0.073 0.000 0.623 433 A CB -1.201 17.826 19.000 0.045 0.000 0.818 433 A HN 0.510 nan 8.150 nan 0.000 0.443 434 C N -0.972 118.373 119.300 0.075 0.000 2.440 434 C HA -0.122 4.598 4.460 0.434 0.000 0.278 434 C C 2.646 177.696 174.990 0.099 0.000 1.295 434 C CA 1.357 60.419 59.018 0.073 0.000 1.738 434 C CB -1.398 26.375 27.740 0.055 0.000 1.987 434 C HN 0.754 nan 8.230 nan 0.000 0.492 435 H N 0.504 119.590 119.070 0.027 0.000 2.421 435 H HA -0.076 4.741 4.556 0.435 0.000 0.298 435 H C 2.209 177.566 175.328 0.048 0.000 1.087 435 H CA 1.704 57.763 56.048 0.018 0.000 1.330 435 H CB -0.181 29.558 29.762 -0.038 0.000 1.388 435 H HN 0.531 nan 8.280 nan 0.000 0.526 436 A N 0.304 123.134 122.820 0.017 0.000 1.972 436 A HA -0.178 4.402 4.320 0.434 0.000 0.219 436 A C 2.785 180.380 177.584 0.017 0.000 1.169 436 A CA 1.811 53.854 52.037 0.010 0.000 0.635 436 A CB -0.829 18.223 19.000 0.087 0.000 0.810 436 A HN 0.556 nan 8.150 nan 0.000 0.446 437 S N -0.523 115.196 115.700 0.032 0.000 2.371 437 S HA -0.163 4.567 4.470 0.434 0.000 0.224 437 S C 2.160 176.824 174.600 0.106 0.000 1.029 437 S CA 1.033 59.269 58.200 0.061 0.000 0.978 437 S CB -0.362 62.895 63.200 0.096 0.000 0.833 437 S HN 0.535 nan 8.310 nan 0.000 0.466 438 R N 0.328 120.866 120.500 0.063 0.000 2.105 438 R HA -0.057 4.543 4.340 0.434 0.000 0.239 438 R C 1.923 178.230 176.300 0.011 0.000 1.135 438 R CA 1.306 57.444 56.100 0.062 0.000 0.967 438 R CB -1.633 28.681 30.300 0.023 0.000 0.861 438 R HN 0.593 nan 8.270 nan 0.000 0.442 439 F N 1.651 121.436 119.950 -0.276 0.000 2.161 439 F HA -0.145 4.642 4.527 0.434 0.000 0.300 439 F C 2.117 177.868 175.800 -0.083 0.000 1.089 439 F CA 1.254 59.129 58.000 -0.207 0.000 1.282 439 F CB -0.207 38.591 39.000 -0.337 0.000 1.010 439 F HN -0.107 nan 8.300 nan 0.000 0.485 440 L N -1.083 120.085 121.223 -0.092 0.000 2.056 440 L HA -0.235 4.365 4.340 0.434 0.000 0.207 440 L C 2.599 179.302 176.870 -0.278 0.000 1.078 440 L CA 1.164 55.879 54.840 -0.207 0.000 0.749 440 L CB -0.996 40.949 42.059 -0.189 0.000 0.901 440 L HN 0.197 nan 8.230 nan 0.000 0.433 441 H N -0.581 118.421 119.070 -0.112 0.000 2.395 441 H HA -0.063 4.753 4.556 0.434 0.000 0.299 441 H C 2.369 177.620 175.328 -0.128 0.000 1.070 441 H CA 1.363 57.352 56.048 -0.098 0.000 1.356 441 H CB -0.013 29.710 29.762 -0.065 0.000 1.401 441 H HN 0.357 nan 8.280 nan 0.000 0.524 442 M N 0.467 120.045 119.600 -0.037 0.000 2.117 442 M HA -0.150 4.590 4.480 0.434 0.000 0.262 442 M C 2.242 178.534 176.300 -0.014 0.000 1.065 442 M CA 1.287 56.536 55.300 -0.085 0.000 1.114 442 M CB -0.011 32.597 32.600 0.013 0.000 1.361 442 M HN -0.044 nan 8.290 nan 0.000 0.408 443 K N 0.059 120.316 120.400 -0.239 0.000 2.103 443 K HA -0.083 4.497 4.320 0.434 0.000 0.207 443 K C 1.914 178.393 176.600 -0.203 0.000 1.048 443 K CA 1.207 57.269 56.287 -0.375 0.000 0.930 443 K CB -0.698 31.489 32.500 -0.521 0.000 0.716 443 K HN 0.259 nan 8.250 nan 0.000 0.444 444 V N 1.129 120.954 119.914 -0.148 0.000 2.535 444 V HA -0.128 4.252 4.120 0.434 0.000 0.246 444 V C 1.744 177.802 176.094 -0.059 0.000 1.045 444 V CA 1.478 63.719 62.300 -0.098 0.000 1.058 444 V CB -0.231 31.540 31.823 -0.088 0.000 0.689 444 V HN 0.344 nan 8.190 nan 0.000 0.461 445 E N -1.435 118.729 120.200 -0.060 0.000 2.364 445 E HA 0.065 4.675 4.350 0.434 0.000 0.196 445 E C 0.459 177.005 176.600 -0.091 0.000 0.990 445 E CA 0.090 56.451 56.400 -0.066 0.000 0.886 445 E CB 0.313 29.969 29.700 -0.073 0.000 0.866 445 E HN 0.483 nan 8.360 nan 0.000 0.493 446 C N 2.919 122.166 119.300 -0.089 0.000 2.376 446 C HA 0.391 5.111 4.460 0.434 0.000 0.335 446 C C -2.239 172.827 174.990 0.126 0.000 1.229 446 C CA -1.959 56.995 59.018 -0.106 0.000 1.867 446 C CB 0.811 28.225 27.740 -0.542 0.000 2.319 446 C HN 0.174 nan 8.230 nan 0.000 0.515 447 P HA 0.080 nan 4.420 nan 0.000 0.271 447 P C 0.778 178.260 177.300 0.304 0.000 1.220 447 P CA 0.518 63.709 63.100 0.152 0.000 0.768 447 P CB 0.461 32.220 31.700 0.098 0.000 0.848 448 T N 2.407 117.115 114.554 0.257 0.000 2.751 448 T HA -0.220 4.391 4.350 0.434 0.000 0.268 448 T C 1.161 176.077 174.700 0.360 0.000 1.045 448 T CA 2.007 64.280 62.100 0.287 0.000 1.142 448 T CB -0.330 68.598 68.868 0.101 0.000 0.851 448 T HN 0.524 nan 8.240 nan 0.000 0.474 449 E N 0.567 120.915 120.200 0.246 0.000 2.347 449 E HA 0.039 4.649 4.350 0.434 0.000 0.196 449 E C 1.668 178.395 176.600 0.212 0.000 1.008 449 E CA 0.578 57.093 56.400 0.193 0.000 0.852 449 E CB -0.171 29.602 29.700 0.122 0.000 0.783 449 E HN 0.497 nan 8.360 nan 0.000 0.505 450 L N -0.456 120.926 121.223 0.266 0.000 2.592 450 L HA 0.189 4.790 4.340 0.434 0.000 0.227 450 L C -0.123 176.861 176.870 0.191 0.000 1.127 450 L CA -0.140 54.817 54.840 0.195 0.000 0.884 450 L CB 0.033 42.225 42.059 0.223 0.000 1.065 450 L HN -0.026 nan 8.230 nan 0.000 0.457 451 F N 1.545 121.684 119.950 0.314 0.000 2.313 451 F HA 0.390 5.177 4.527 0.434 0.000 0.369 451 F C -1.906 174.090 175.800 0.326 0.000 1.109 451 F CA -2.626 55.633 58.000 0.433 0.000 1.132 451 F CB 0.205 39.449 39.000 0.406 0.000 1.291 451 F HN -0.188 nan 8.300 nan 0.000 0.496 452 P HA 0.000 nan 4.420 nan 0.000 0.267 452 P C -1.816 175.688 177.300 0.341 0.000 1.200 452 P CA -0.981 62.291 63.100 0.286 0.000 0.772 452 P CB 0.328 32.129 31.700 0.169 0.000 0.855 453 P HA -0.156 nan 4.420 nan 0.000 0.216 453 P C 1.356 178.767 177.300 0.185 0.000 1.150 453 P CA 0.996 64.209 63.100 0.188 0.000 0.837 453 P CB 0.007 31.781 31.700 0.124 0.000 0.786 454 L N -1.432 119.899 121.223 0.180 0.000 2.141 454 L HA -0.053 4.547 4.340 0.434 0.000 0.209 454 L C 2.383 179.410 176.870 0.261 0.000 1.094 454 L CA 1.434 56.370 54.840 0.160 0.000 0.763 454 L CB -1.581 40.547 42.059 0.116 0.000 0.908 454 L HN -0.210 nan 8.230 nan 0.000 0.437 455 F N -0.078 119.988 119.950 0.193 0.000 2.069 455 F HA -0.233 4.554 4.527 0.433 0.000 0.298 455 F C 2.142 178.153 175.800 0.351 0.000 1.113 455 F CA 1.805 60.007 58.000 0.337 0.000 1.214 455 F CB -0.619 38.632 39.000 0.418 0.000 0.978 455 F HN 0.046 nan 8.300 nan 0.000 0.474 456 L N -0.226 121.210 121.223 0.354 0.000 2.093 456 L HA -0.193 4.408 4.340 0.434 0.000 0.208 456 L C 2.462 179.356 176.870 0.041 0.000 1.085 456 L CA 1.804 56.756 54.840 0.186 0.000 0.755 456 L CB -0.782 41.385 42.059 0.180 0.000 0.904 456 L HN 0.221 nan 8.230 nan 0.000 0.435 457 E N 0.027 120.258 120.200 0.051 0.000 2.150 457 E HA -0.165 4.445 4.350 0.434 0.000 0.193 457 E C 2.129 178.663 176.600 -0.111 0.000 0.985 457 E CA 1.048 57.441 56.400 -0.013 0.000 0.814 457 E CB 0.263 29.971 29.700 0.014 0.000 0.752 457 E HN 0.256 nan 8.360 nan 0.000 0.466 458 V N -0.032 119.763 119.914 -0.198 0.000 2.725 458 V HA -0.083 4.297 4.120 0.434 0.000 0.247 458 V C 1.267 176.972 176.094 -0.647 0.000 1.058 458 V CA 1.073 63.105 62.300 -0.448 0.000 1.080 458 V CB -0.213 31.236 31.823 -0.623 0.000 0.713 458 V HN 0.273 nan 8.190 nan 0.000 0.465 459 F N -0.468 119.258 119.950 -0.374 0.000 2.721 459 F HA 0.333 5.120 4.527 0.433 0.000 0.301 459 F C 1.069 176.438 175.800 -0.719 0.000 1.096 459 F CA -0.561 57.016 58.000 -0.706 0.000 1.308 459 F CB 0.044 38.277 39.000 -1.279 0.000 1.086 459 F HN 0.059 nan 8.300 nan 0.000 0.587 460 E N 1.073 121.100 120.200 -0.288 0.000 2.354 460 E HA 0.192 4.803 4.350 0.434 0.000 0.269 460 E C -0.102 176.465 176.600 -0.056 0.000 1.036 460 E CA 0.240 56.594 56.400 -0.076 0.000 0.876 460 E CB 0.204 29.902 29.700 -0.003 0.000 1.009 460 E HN 0.081 nan 8.360 nan 0.000 0.416 461 D N 0.000 120.393 120.400 -0.012 0.000 6.856 461 D HA 0.000 4.900 4.640 0.434 0.000 0.175 461 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 461 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683