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 2pin_1_B DATA FIRST_RESID 211 DATA SEQUENCE KPEPTDEEWE LIKTVTEAHV ATNAQGSHWK QKRKFLPEDI GQAPIVNAPE DATA SEQUENCE GGKVDLEAFS HFTKIITPAI TRVVDFAKKL PMFCELPCED QIILLKGCCM DATA SEQUENCE EIMSLRAAVR YDPESETLTL NGEMAVTRGQ LKNGGLGVVS DAIFRLGMSL DATA SEQUENCE SSFNLDDTEV ALLQAVLLMS SDRPGLACVE RIEKYQDSFL LAFEHYINYR DATA SEQUENCE KHHVTHFWPK LLMKVTDLRM IGACHASRFL HMKVECPTEL FPPLFLEVFE 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 0.000 176.560 176.600 -0.066 0.000 0.988 211 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 211 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 212 P HA 0.181 nan 4.420 nan 0.000 0.271 212 P C -0.558 176.559 177.300 -0.305 0.000 1.226 212 P CA 0.037 63.009 63.100 -0.213 0.000 0.765 212 P CB 1.072 32.621 31.700 -0.252 0.000 0.835 213 E N 4.029 124.072 120.200 -0.260 0.000 2.232 213 E HA 0.327 4.677 4.350 -0.000 0.000 0.265 213 E C -2.135 174.286 176.600 -0.298 0.000 1.001 213 E CA -2.257 54.038 56.400 -0.174 0.000 0.870 213 E CB 0.662 30.373 29.700 0.019 0.000 1.175 213 E HN 0.446 nan 8.360 nan 0.000 0.407 214 P HA -0.094 nan 4.420 nan 0.000 0.264 214 P C -0.111 177.045 177.300 -0.239 0.000 1.183 214 P CA 0.230 63.123 63.100 -0.345 0.000 0.763 214 P CB 0.333 31.488 31.700 -0.909 0.000 0.807 215 T N -0.593 113.904 114.554 -0.095 0.000 2.816 215 T HA 0.134 4.484 4.350 -0.000 0.000 0.282 215 T C 0.904 175.701 174.700 0.160 0.000 0.993 215 T CA -0.232 61.892 62.100 0.041 0.000 0.994 215 T CB 0.328 69.218 68.868 0.038 0.000 1.025 215 T HN 0.158 nan 8.240 nan 0.000 0.529 216 D N 0.221 120.744 120.400 0.205 0.000 2.116 216 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 216 D C 2.062 178.471 176.300 0.182 0.000 0.998 216 D CA 1.678 55.819 54.000 0.234 0.000 0.836 216 D CB -0.111 40.763 40.800 0.124 0.000 0.951 216 D HN 0.774 nan 8.370 nan 0.000 0.449 217 E N 0.311 120.572 120.200 0.101 0.000 2.077 217 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 217 E C 2.005 178.634 176.600 0.049 0.000 0.989 217 E CA 0.881 57.318 56.400 0.062 0.000 0.800 217 E CB -0.093 29.625 29.700 0.031 0.000 0.746 217 E HN 0.433 nan 8.360 nan 0.000 0.452 218 E N -0.150 120.063 120.200 0.022 0.000 2.150 218 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 218 E C 1.708 178.288 176.600 -0.034 0.000 0.985 218 E CA 0.709 57.081 56.400 -0.045 0.000 0.814 218 E CB -0.120 29.524 29.700 -0.094 0.000 0.752 218 E HN 0.375 nan 8.360 nan 0.000 0.466 219 W N 1.570 122.875 121.300 0.007 0.000 2.374 219 W HA -0.138 4.524 4.660 0.002 0.000 0.288 219 W C 2.340 178.849 176.519 -0.017 0.000 1.218 219 W CA 0.705 58.043 57.345 -0.013 0.000 1.245 219 W CB 0.156 29.599 29.460 -0.027 0.000 1.126 219 W HN 0.147 nan 8.180 nan 0.000 0.545 220 E N 0.392 120.723 120.200 0.218 0.000 2.047 220 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 220 E C 2.131 178.778 176.600 0.079 0.000 0.987 220 E CA 1.350 57.822 56.400 0.120 0.000 0.799 220 E CB -0.333 29.413 29.700 0.076 0.000 0.752 220 E HN 0.171 nan 8.360 nan 0.000 0.449 221 L N 1.201 122.452 121.223 0.046 0.000 2.083 221 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 221 L C 2.075 178.978 176.870 0.056 0.000 1.083 221 L CA 1.467 56.317 54.840 0.018 0.000 0.752 221 L CB -0.373 41.653 42.059 -0.055 0.000 0.899 221 L HN 0.217 nan 8.230 nan 0.000 0.433 222 I N -0.364 120.230 120.570 0.040 0.000 2.286 222 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 222 I C 2.516 178.662 176.117 0.047 0.000 1.115 222 I CA 1.547 62.847 61.300 -0.000 0.000 1.392 222 I CB -0.332 37.619 38.000 -0.082 0.000 1.065 222 I HN 0.343 nan 8.210 nan 0.000 0.418 223 K N 0.485 120.946 120.400 0.101 0.000 2.148 223 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 223 K C 1.941 178.578 176.600 0.061 0.000 1.050 223 K CA 1.554 57.895 56.287 0.089 0.000 0.942 223 K CB 0.042 32.597 32.500 0.093 0.000 0.724 223 K HN 0.204 nan 8.250 nan 0.000 0.446 224 T N 0.801 115.388 114.554 0.054 0.000 2.732 224 T HA -0.107 4.243 4.350 -0.000 0.000 0.261 224 T C 1.876 176.598 174.700 0.037 0.000 1.040 224 T CA 1.627 63.748 62.100 0.035 0.000 1.145 224 T CB -0.235 68.650 68.868 0.027 0.000 0.866 224 T HN 0.217 nan 8.240 nan 0.000 0.427 225 V N 0.914 120.866 119.914 0.063 0.000 2.295 225 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 225 V C 2.501 178.686 176.094 0.151 0.000 1.049 225 V CA 2.044 64.392 62.300 0.080 0.000 1.024 225 V CB -1.963 29.906 31.823 0.077 0.000 0.648 225 V HN 0.384 nan 8.190 nan 0.000 0.447 226 T N 0.470 115.079 114.554 0.091 0.000 2.684 226 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 226 T C 1.850 176.629 174.700 0.131 0.000 1.036 226 T CA 2.248 64.415 62.100 0.111 0.000 1.148 226 T CB -0.427 68.478 68.868 0.061 0.000 0.863 226 T HN 0.679 nan 8.240 nan 0.000 0.436 227 E N 0.953 121.207 120.200 0.089 0.000 2.110 227 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 227 E C 2.584 179.230 176.600 0.077 0.000 0.988 227 E CA 0.908 57.347 56.400 0.064 0.000 0.804 227 E CB -0.234 29.491 29.700 0.041 0.000 0.745 227 E HN 0.500 nan 8.360 nan 0.000 0.458 228 A N 1.047 123.929 122.820 0.105 0.000 1.902 228 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 228 A C 1.981 179.761 177.584 0.328 0.000 1.181 228 A CA 1.988 54.101 52.037 0.127 0.000 0.623 228 A CB -0.701 18.274 19.000 -0.043 0.000 0.818 228 A HN 0.315 nan 8.150 nan 0.000 0.443 229 H N -0.153 119.098 119.070 0.302 0.000 2.326 229 H HA -0.051 4.505 4.556 0.000 0.000 0.301 229 H C 1.771 177.112 175.328 0.021 0.000 1.081 229 H CA 2.025 58.145 56.048 0.120 0.000 1.334 229 H CB -0.430 29.315 29.762 -0.030 0.000 1.385 229 H HN 0.095 nan 8.280 nan 0.000 0.504 230 V N 0.786 120.609 119.914 -0.153 0.000 2.490 230 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 230 V C 2.622 178.636 176.094 -0.133 0.000 1.061 230 V CA 1.606 63.779 62.300 -0.212 0.000 1.064 230 V CB -1.200 30.585 31.823 -0.063 0.000 0.670 230 V HN 0.685 nan 8.190 nan 0.000 0.461 231 A N 0.231 123.021 122.820 -0.051 0.000 2.167 231 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 231 A C 2.126 179.690 177.584 -0.033 0.000 1.151 231 A CA 1.637 53.657 52.037 -0.028 0.000 0.735 231 A CB -0.416 18.586 19.000 0.002 0.000 0.802 231 A HN 0.629 nan 8.150 nan 0.000 0.467 232 T N -4.175 110.351 114.554 -0.046 0.000 3.043 232 T HA 0.198 4.548 4.350 -0.000 0.000 0.272 232 T C 0.188 174.818 174.700 -0.116 0.000 0.990 232 T CA -0.230 61.846 62.100 -0.038 0.000 0.897 232 T CB -0.556 68.343 68.868 0.052 0.000 1.111 232 T HN 0.357 nan 8.240 nan 0.000 0.529 233 N N 1.793 120.359 118.700 -0.224 0.000 2.437 233 N HA 0.534 5.274 4.740 -0.000 0.000 0.243 233 N C 0.225 175.634 175.510 -0.168 0.000 1.041 233 N CA -0.449 52.436 53.050 -0.275 0.000 0.940 233 N CB 0.763 38.919 38.487 -0.552 0.000 1.133 233 N HN 0.474 nan 8.380 nan 0.000 0.506 234 A N 2.799 125.547 122.820 -0.121 0.000 2.507 234 A HA -0.035 4.285 4.320 -0.000 0.000 0.235 234 A C 0.842 178.392 177.584 -0.056 0.000 1.070 234 A CA 0.199 52.190 52.037 -0.078 0.000 0.768 234 A CB 0.151 19.113 19.000 -0.064 0.000 1.011 234 A HN 0.881 nan 8.150 nan 0.000 0.502 235 Q N -0.103 119.686 119.800 -0.019 0.000 2.435 235 Q HA -0.178 4.162 4.340 -0.000 0.000 0.312 235 Q C 0.864 176.888 176.000 0.040 0.000 1.333 235 Q CA 1.448 57.268 55.803 0.028 0.000 0.883 235 Q CB -1.727 27.072 28.738 0.103 0.000 1.170 235 Q HN 1.345 nan 8.270 nan 0.000 0.443 236 G N -0.703 108.082 108.800 -0.026 0.000 2.625 236 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 236 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 236 G C 0.395 175.242 174.900 -0.087 0.000 1.132 236 G CA 0.392 45.473 45.100 -0.031 0.000 0.782 236 G HN 0.795 nan 8.290 nan 0.000 0.538 237 S N 0.976 116.579 115.700 -0.162 0.000 2.790 237 S HA 0.335 4.805 4.470 -0.000 0.000 0.202 237 S C -0.299 173.979 174.600 -0.536 0.000 1.383 237 S CA -0.750 57.154 58.200 -0.493 0.000 1.026 237 S CB -0.281 62.720 63.200 -0.331 0.000 1.253 237 S HN 0.482 nan 8.310 nan 0.000 0.489 238 H N 1.776 120.875 119.070 0.049 0.000 3.275 238 H HA -0.133 4.422 4.556 -0.001 0.000 0.306 238 H C 0.411 175.723 175.328 -0.027 0.000 0.881 238 H CA 0.917 56.929 56.048 -0.060 0.000 0.946 238 H CB -1.756 27.958 29.762 -0.081 0.000 1.536 238 H HN 0.892 nan 8.280 nan 0.000 0.332 239 W N 3.037 124.376 121.300 0.064 0.000 2.576 239 W HA 0.123 4.783 4.660 0.000 0.000 0.275 239 W C 1.330 177.862 176.519 0.021 0.000 1.241 239 W CA 0.394 57.750 57.345 0.019 0.000 1.328 239 W CB -0.236 29.216 29.460 -0.012 0.000 1.092 239 W HN 0.351 nan 8.180 nan 0.000 0.586 240 K N 1.378 121.321 120.400 -0.760 0.000 2.611 240 K HA -0.099 4.221 4.320 -0.000 0.000 0.193 240 K C 1.912 178.366 176.600 -0.244 0.000 1.026 240 K CA 0.576 56.483 56.287 -0.633 0.000 1.063 240 K CB -0.029 31.811 32.500 -1.100 0.000 0.839 240 K HN 0.192 nan 8.250 nan 0.000 0.505 241 Q N -0.858 118.870 119.800 -0.120 0.000 2.313 241 Q HA 0.077 4.417 4.340 -0.000 0.000 0.263 241 Q C 0.634 176.650 176.000 0.027 0.000 0.820 241 Q CA 0.131 55.912 55.803 -0.037 0.000 0.974 241 Q CB 0.670 29.386 28.738 -0.037 0.000 1.156 241 Q HN 0.068 nan 8.270 nan 0.000 0.517 242 K N 0.746 121.178 120.400 0.054 0.000 2.358 242 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 242 K C 0.194 176.840 176.600 0.076 0.000 1.030 242 K CA -0.260 56.068 56.287 0.069 0.000 1.097 242 K CB 0.704 33.248 32.500 0.074 0.000 0.862 242 K HN 0.120 nan 8.250 nan 0.000 0.534 243 R N 1.146 121.695 120.500 0.082 0.000 2.774 243 R HA 0.185 4.525 4.340 -0.000 0.000 0.269 243 R C -0.418 175.909 176.300 0.045 0.000 1.068 243 R CA -0.169 55.965 56.100 0.056 0.000 1.180 243 R CB 0.380 30.702 30.300 0.036 0.000 1.077 243 R HN -0.309 nan 8.270 nan 0.000 0.513 244 K N 1.937 122.340 120.400 0.004 0.000 2.471 244 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 244 K C -1.217 175.394 176.600 0.018 0.000 0.938 244 K CA -0.661 55.668 56.287 0.070 0.000 0.796 244 K CB 1.595 34.137 32.500 0.070 0.000 1.161 244 K HN 0.399 nan 8.250 nan 0.000 0.425 245 F N 2.211 122.193 119.950 0.053 0.000 2.467 245 F HA 0.130 4.657 4.527 -0.000 0.000 0.362 245 F C 0.986 176.801 175.800 0.025 0.000 1.090 245 F CA -0.694 57.337 58.000 0.052 0.000 1.202 245 F CB 0.420 39.447 39.000 0.046 0.000 1.113 245 F HN 0.304 nan 8.300 nan 0.000 0.541 246 L N 7.261 128.570 121.223 0.142 0.000 2.455 246 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 246 L C -2.207 174.682 176.870 0.032 0.000 1.174 246 L CA -1.564 53.294 54.840 0.029 0.000 0.869 246 L CB -0.205 41.833 42.059 -0.035 0.000 1.130 246 L HN 0.346 nan 8.230 nan 0.000 0.474 247 P HA -0.090 nan 4.420 nan 0.000 0.261 247 P C 0.356 177.638 177.300 -0.029 0.000 1.165 247 P CA 0.395 63.479 63.100 -0.027 0.000 0.759 247 P CB 0.422 32.082 31.700 -0.066 0.000 0.772 248 E N 3.265 123.465 120.200 -0.000 0.000 2.085 248 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 248 E C 1.141 177.732 176.600 -0.015 0.000 0.994 248 E CA 1.721 58.123 56.400 0.003 0.000 0.801 248 E CB -0.128 29.574 29.700 0.004 0.000 0.743 248 E HN 0.537 nan 8.360 nan 0.000 0.453 249 D N 0.508 120.893 120.400 -0.024 0.000 2.265 249 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 249 D C 0.780 177.055 176.300 -0.041 0.000 0.977 249 D CA 0.785 54.770 54.000 -0.026 0.000 0.871 249 D CB -0.473 40.313 40.800 -0.022 0.000 0.925 249 D HN 0.278 nan 8.370 nan 0.000 0.485 250 I N 0.004 120.528 120.570 -0.077 0.000 2.342 250 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 250 I C 1.378 177.443 176.117 -0.087 0.000 1.010 250 I CA 0.038 61.266 61.300 -0.121 0.000 1.308 250 I CB 1.346 39.179 38.000 -0.279 0.000 1.400 250 I HN 0.196 nan 8.210 nan 0.000 0.488 251 G N 4.055 112.825 108.800 -0.049 0.000 2.132 251 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.228 251 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.228 251 G C 0.089 174.997 174.900 0.014 0.000 1.000 251 G CA -0.493 44.607 45.100 0.000 0.000 0.693 251 G HN 0.644 nan 8.290 nan 0.000 0.515 252 Q N 0.109 119.909 119.800 0.001 0.000 2.314 252 Q HA 0.576 4.916 4.340 -0.000 0.000 0.258 252 Q C 0.931 176.935 176.000 0.005 0.000 0.954 252 Q CA 0.144 55.948 55.803 0.003 0.000 0.890 252 Q CB 1.106 29.843 28.738 -0.002 0.000 1.210 252 Q HN 0.847 nan 8.270 nan 0.000 0.410 253 A N 4.969 127.791 122.820 0.003 0.000 2.565 253 A HA 0.142 4.462 4.320 -0.000 0.000 0.237 253 A C -1.860 175.723 177.584 -0.001 0.000 1.053 253 A CA -0.922 51.115 52.037 0.000 0.000 0.755 253 A CB -0.456 18.541 19.000 -0.005 0.000 0.980 253 A HN 0.514 nan 8.150 nan 0.000 0.506 254 P HA 0.066 nan 4.420 nan 0.000 0.271 254 P C 0.530 177.827 177.300 -0.004 0.000 1.220 254 P CA -0.229 62.869 63.100 -0.003 0.000 0.768 254 P CB 0.759 32.456 31.700 -0.004 0.000 0.848 255 I N 3.804 124.372 120.570 -0.004 0.000 2.676 255 I HA -0.149 4.021 4.170 -0.000 0.000 0.259 255 I C 1.926 178.040 176.117 -0.005 0.000 1.194 255 I CA 1.312 62.610 61.300 -0.004 0.000 1.473 255 I CB -0.496 37.502 38.000 -0.003 0.000 1.096 255 I HN 0.315 nan 8.210 nan 0.000 0.443 256 V N 0.060 119.971 119.914 -0.005 0.000 2.581 256 V HA 0.220 4.340 4.120 -0.000 0.000 0.240 256 V C 1.169 177.258 176.094 -0.008 0.000 1.054 256 V CA 1.044 63.341 62.300 -0.006 0.000 1.076 256 V CB -1.507 30.312 31.823 -0.006 0.000 0.748 256 V HN 0.586 nan 8.190 nan 0.000 0.474 257 N N -0.020 118.674 118.700 -0.009 0.000 2.385 257 N HA 0.400 5.140 4.740 -0.000 0.000 0.290 257 N C 0.161 175.662 175.510 -0.014 0.000 1.440 257 N CA 0.827 53.870 53.050 -0.012 0.000 0.633 257 N CB -1.592 36.887 38.487 -0.012 0.000 0.927 257 N HN 2.402 nan 8.380 nan 0.000 0.496 258 A N 2.713 125.524 122.820 -0.016 0.000 2.507 258 A HA 0.581 4.901 4.320 -0.000 0.000 0.235 258 A C 0.510 178.082 177.584 -0.020 0.000 1.070 258 A CA -0.007 52.020 52.037 -0.017 0.000 0.768 258 A CB 0.232 19.220 19.000 -0.020 0.000 1.011 258 A HN 0.915 nan 8.150 nan 0.000 0.502 259 P HA -0.093 nan 4.420 nan 0.000 0.234 259 P C 0.624 177.911 177.300 -0.021 0.000 1.167 259 P CA 0.994 64.084 63.100 -0.017 0.000 0.763 259 P CB 0.206 31.898 31.700 -0.013 0.000 0.835 260 E N 0.315 120.499 120.200 -0.026 0.000 2.031 260 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 260 E C 1.349 177.921 176.600 -0.045 0.000 0.994 260 E CA 1.361 57.740 56.400 -0.034 0.000 0.800 260 E CB -0.414 29.263 29.700 -0.039 0.000 0.752 260 E HN 0.356 nan 8.360 nan 0.000 0.447 261 G N -0.758 108.012 108.800 -0.049 0.000 2.598 261 G HA2 0.213 4.173 3.960 -0.000 0.000 0.221 261 G HA3 0.213 4.173 3.960 -0.000 0.000 0.221 261 G C 0.147 175.008 174.900 -0.065 0.000 1.019 261 G CA -0.290 44.775 45.100 -0.057 0.000 0.912 261 G HN 0.613 nan 8.290 nan 0.000 0.574 262 G N -0.031 108.738 108.800 -0.052 0.000 3.445 262 G HA2 0.005 3.965 3.960 -0.000 0.000 0.680 262 G HA3 0.005 3.965 3.960 -0.000 0.000 0.680 262 G C -0.171 174.695 174.900 -0.058 0.000 0.972 262 G CA 0.199 45.272 45.100 -0.045 0.000 0.798 262 G HN 0.639 nan 8.290 nan 0.000 0.461 263 K N 0.624 120.998 120.400 -0.043 0.000 2.109 263 K HA 0.654 4.974 4.320 -0.000 0.000 0.243 263 K C 0.653 177.236 176.600 -0.029 0.000 1.006 263 K CA -0.939 55.319 56.287 -0.047 0.000 0.917 263 K CB 1.711 34.187 32.500 -0.039 0.000 1.081 263 K HN 0.302 nan 8.250 nan 0.000 0.468 264 V N 1.940 121.831 119.914 -0.038 0.000 2.508 264 V HA -0.049 4.071 4.120 -0.000 0.000 0.281 264 V C 0.208 176.303 176.094 0.002 0.000 1.041 264 V CA -0.210 62.079 62.300 -0.018 0.000 1.016 264 V CB 0.881 32.650 31.823 -0.089 0.000 0.984 264 V HN 0.679 nan 8.190 nan 0.000 0.478 265 D N 4.708 125.142 120.400 0.057 0.000 2.367 265 D HA 0.080 4.720 4.640 -0.000 0.000 0.255 265 D C 1.197 177.557 176.300 0.100 0.000 1.300 265 D CA 0.087 54.126 54.000 0.064 0.000 0.959 265 D CB 0.816 41.659 40.800 0.071 0.000 1.064 265 D HN 0.499 nan 8.370 nan 0.000 0.509 266 L N 2.891 124.151 121.223 0.063 0.000 2.129 266 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 266 L C 2.318 179.277 176.870 0.149 0.000 1.087 266 L CA 1.204 56.102 54.840 0.096 0.000 0.757 266 L CB -0.301 41.787 42.059 0.047 0.000 0.896 266 L HN 0.504 nan 8.230 nan 0.000 0.434 267 E N 0.444 120.706 120.200 0.102 0.000 2.015 267 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 267 E C 2.277 178.961 176.600 0.141 0.000 0.991 267 E CA 1.232 57.698 56.400 0.109 0.000 0.802 267 E CB -0.046 29.699 29.700 0.076 0.000 0.759 267 E HN 0.415 nan 8.360 nan 0.000 0.447 268 A N 0.687 123.536 122.820 0.049 0.000 1.908 268 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 268 A C 2.069 179.564 177.584 -0.150 0.000 1.181 268 A CA 1.487 53.440 52.037 -0.141 0.000 0.627 268 A CB -1.053 17.883 19.000 -0.107 0.000 0.818 268 A HN 0.547 nan 8.150 nan 0.000 0.445 269 F N 1.055 120.994 119.950 -0.017 0.000 2.120 269 F HA -0.213 4.314 4.527 0.000 0.000 0.300 269 F C 2.714 178.492 175.800 -0.037 0.000 1.095 269 F CA 1.884 59.923 58.000 0.065 0.000 1.249 269 F CB -0.496 38.517 39.000 0.022 0.000 0.995 269 F HN 0.246 nan 8.300 nan 0.000 0.480 270 S N -0.788 114.900 115.700 -0.019 0.000 2.370 270 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 270 S C 2.202 176.631 174.600 -0.286 0.000 1.033 270 S CA 1.547 59.645 58.200 -0.169 0.000 1.011 270 S CB -0.735 62.412 63.200 -0.089 0.000 0.852 270 S HN 0.600 nan 8.310 nan 0.000 0.457 271 H N -0.856 118.038 119.070 -0.294 0.000 2.423 271 H HA -0.029 4.527 4.556 -0.000 0.000 0.297 271 H C 1.841 176.989 175.328 -0.300 0.000 1.075 271 H CA 1.558 57.413 56.048 -0.322 0.000 1.342 271 H CB -0.307 29.202 29.762 -0.421 0.000 1.395 271 H HN 0.551 nan 8.280 nan 0.000 0.530 272 F N 0.652 120.519 119.950 -0.138 0.000 2.149 272 F HA -0.143 4.383 4.527 -0.000 0.000 0.294 272 F C 2.911 178.472 175.800 -0.397 0.000 1.095 272 F CA 1.178 59.037 58.000 -0.235 0.000 1.276 272 F CB -0.137 38.716 39.000 -0.245 0.000 1.023 272 F HN 0.136 nan 8.300 nan 0.000 0.480 273 T N -2.031 112.257 114.554 -0.444 0.000 3.035 273 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 273 T C 1.500 175.999 174.700 -0.335 0.000 1.109 273 T CA 0.686 62.426 62.100 -0.599 0.000 1.119 273 T CB -0.356 67.972 68.868 -0.901 0.000 0.900 273 T HN 0.194 nan 8.240 nan 0.000 0.503 274 K N 1.013 121.266 120.400 -0.244 0.000 2.439 274 K HA 0.197 4.517 4.320 -0.000 0.000 0.197 274 K C 1.482 178.016 176.600 -0.110 0.000 1.041 274 K CA 0.923 57.111 56.287 -0.165 0.000 0.970 274 K CB -0.142 32.255 32.500 -0.173 0.000 0.773 274 K HN 0.707 nan 8.250 nan 0.000 0.479 275 I N -3.172 117.338 120.570 -0.100 0.000 3.813 275 I HA 0.189 4.359 4.170 -0.000 0.000 0.323 275 I C 0.933 177.009 176.117 -0.068 0.000 1.536 275 I CA -0.264 61.001 61.300 -0.060 0.000 1.083 275 I CB 0.355 38.340 38.000 -0.025 0.000 1.265 275 I HN -0.179 nan 8.210 nan 0.000 0.507 276 I N 1.494 121.994 120.570 -0.117 0.000 2.480 276 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 276 I C 2.150 178.246 176.117 -0.034 0.000 1.124 276 I CA 1.950 63.181 61.300 -0.116 0.000 1.444 276 I CB -0.034 37.789 38.000 -0.294 0.000 1.098 276 I HN 0.202 nan 8.210 nan 0.000 0.428 277 T N 2.091 116.630 114.554 -0.025 0.000 2.635 277 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 277 T C -0.391 174.313 174.700 0.007 0.000 1.040 277 T CA 2.249 64.360 62.100 0.019 0.000 1.156 277 T CB -1.529 67.350 68.868 0.017 0.000 0.863 277 T HN 0.278 nan 8.240 nan 0.000 0.430 278 P HA -0.022 nan 4.420 nan 0.000 0.216 278 P C 1.473 178.762 177.300 -0.018 0.000 1.150 278 P CA 1.299 64.391 63.100 -0.013 0.000 0.837 278 P CB -0.203 31.485 31.700 -0.020 0.000 0.786 279 A N -1.021 121.786 122.820 -0.023 0.000 1.930 279 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 279 A C 2.176 179.747 177.584 -0.022 0.000 1.175 279 A CA 1.285 53.303 52.037 -0.031 0.000 0.627 279 A CB -1.483 17.496 19.000 -0.035 0.000 0.815 279 A HN 0.113 nan 8.150 nan 0.000 0.443 280 I N 0.128 120.698 120.570 0.001 0.000 2.233 280 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 280 I C 2.932 179.045 176.117 -0.006 0.000 1.093 280 I CA 1.797 63.099 61.300 0.004 0.000 1.380 280 I CB -0.632 37.394 38.000 0.044 0.000 1.067 280 I HN 0.537 nan 8.210 nan 0.000 0.413 281 T N -0.885 113.670 114.554 0.002 0.000 2.759 281 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 281 T C 2.033 176.731 174.700 -0.004 0.000 1.042 281 T CA 1.075 63.176 62.100 0.002 0.000 1.140 281 T CB -0.443 68.428 68.868 0.006 0.000 0.864 281 T HN 0.266 nan 8.240 nan 0.000 0.455 282 R N 0.414 120.908 120.500 -0.010 0.000 2.105 282 R HA -0.003 4.337 4.340 -0.000 0.000 0.239 282 R C 2.575 178.879 176.300 0.007 0.000 1.135 282 R CA 1.384 57.479 56.100 -0.009 0.000 0.967 282 R CB -0.713 29.569 30.300 -0.030 0.000 0.861 282 R HN 0.345 nan 8.270 nan 0.000 0.442 283 V N 0.348 120.253 119.914 -0.015 0.000 2.515 283 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 283 V C 2.233 178.327 176.094 -0.000 0.000 1.058 283 V CA 1.420 63.712 62.300 -0.014 0.000 1.064 283 V CB -0.189 31.600 31.823 -0.057 0.000 0.675 283 V HN 0.129 nan 8.190 nan 0.000 0.461 284 V N 0.067 119.966 119.914 -0.025 0.000 2.453 284 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 284 V C 2.228 178.290 176.094 -0.054 0.000 1.048 284 V CA 1.883 64.153 62.300 -0.051 0.000 1.049 284 V CB -0.657 31.157 31.823 -0.015 0.000 0.672 284 V HN 0.537 nan 8.190 nan 0.000 0.457 285 D N -0.127 120.267 120.400 -0.010 0.000 2.144 285 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 285 D C 1.909 178.200 176.300 -0.016 0.000 0.978 285 D CA 1.228 55.224 54.000 -0.007 0.000 0.833 285 D CB -0.305 40.502 40.800 0.011 0.000 0.961 285 D HN 0.463 nan 8.370 nan 0.000 0.470 286 F N 2.091 121.966 119.950 -0.125 0.000 2.095 286 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 286 F C 2.215 177.888 175.800 -0.211 0.000 1.104 286 F CA 1.761 59.679 58.000 -0.137 0.000 1.232 286 F CB -0.370 38.553 39.000 -0.130 0.000 0.987 286 F HN -0.056 nan 8.300 nan 0.000 0.475 287 A N 0.386 122.920 122.820 -0.476 0.000 1.933 287 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 287 A C 2.106 179.340 177.584 -0.584 0.000 1.175 287 A CA 1.459 52.974 52.037 -0.870 0.000 0.628 287 A CB -0.566 17.645 19.000 -1.314 0.000 0.814 287 A HN 0.322 nan 8.150 nan 0.000 0.444 288 K N 0.211 120.445 120.400 -0.277 0.000 2.439 288 K HA -0.002 4.318 4.320 -0.000 0.000 0.197 288 K C 1.159 177.718 176.600 -0.069 0.000 1.041 288 K CA 0.849 57.116 56.287 -0.034 0.000 0.970 288 K CB -0.120 32.385 32.500 0.009 0.000 0.773 288 K HN 0.523 nan 8.250 nan 0.000 0.479 289 K N 0.514 120.811 120.400 -0.171 0.000 2.444 289 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 289 K C 0.164 176.665 176.600 -0.165 0.000 1.024 289 K CA 0.051 56.253 56.287 -0.143 0.000 1.077 289 K CB 0.242 32.658 32.500 -0.140 0.000 0.833 289 K HN 0.009 nan 8.250 nan 0.000 0.517 290 L N 1.482 122.584 121.223 -0.202 0.000 2.262 290 L HA 0.222 4.562 4.340 -0.000 0.000 0.288 290 L C -1.934 174.904 176.870 -0.053 0.000 1.035 290 L CA -2.090 52.663 54.840 -0.146 0.000 0.820 290 L CB 1.199 43.125 42.059 -0.221 0.000 1.204 290 L HN -0.215 nan 8.230 nan 0.000 0.424 291 P HA -0.213 nan 4.420 nan 0.000 0.216 291 P C 1.724 178.956 177.300 -0.112 0.000 1.157 291 P CA 1.695 64.758 63.100 -0.061 0.000 0.880 291 P CB 0.193 31.857 31.700 -0.060 0.000 0.791 292 M N -2.925 116.538 119.600 -0.229 0.000 2.082 292 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 292 M C 2.079 178.134 176.300 -0.407 0.000 1.069 292 M CA 1.851 56.793 55.300 -0.597 0.000 1.102 292 M CB -0.929 31.047 32.600 -1.039 0.000 1.336 292 M HN -0.101 nan 8.290 nan 0.000 0.404 293 F N 0.474 120.248 119.950 -0.293 0.000 2.102 293 F HA -0.227 4.300 4.527 0.000 0.000 0.298 293 F C 2.339 178.086 175.800 -0.089 0.000 1.105 293 F CA 1.443 59.353 58.000 -0.151 0.000 1.239 293 F CB -0.414 38.502 39.000 -0.140 0.000 0.991 293 F HN 0.122 nan 8.300 nan 0.000 0.474 294 C N 0.555 119.863 119.300 0.013 0.000 2.422 294 C HA -0.138 4.322 4.460 -0.000 0.000 0.286 294 C C 2.446 177.380 174.990 -0.094 0.000 1.412 294 C CA 1.037 60.031 59.018 -0.041 0.000 1.786 294 C CB -1.593 26.155 27.740 0.013 0.000 1.835 294 C HN 0.518 nan 8.230 nan 0.000 0.533 295 E N 0.213 120.359 120.200 -0.090 0.000 2.299 295 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 295 E C 0.379 176.954 176.600 -0.042 0.000 0.998 295 E CA 0.181 56.562 56.400 -0.032 0.000 0.851 295 E CB 0.065 29.793 29.700 0.046 0.000 0.795 295 E HN 0.630 nan 8.360 nan 0.000 0.492 296 L N 2.050 123.198 121.223 -0.126 0.000 2.452 296 L HA 0.192 4.532 4.340 -0.000 0.000 0.267 296 L C -2.105 174.659 176.870 -0.177 0.000 1.188 296 L CA -2.095 52.657 54.840 -0.147 0.000 0.821 296 L CB -0.119 41.785 42.059 -0.257 0.000 1.102 296 L HN -0.223 nan 8.230 nan 0.000 0.470 297 P HA -0.029 nan 4.420 nan 0.000 0.270 297 P C 0.373 177.600 177.300 -0.120 0.000 1.223 297 P CA -0.297 62.745 63.100 -0.096 0.000 0.785 297 P CB 0.578 32.240 31.700 -0.063 0.000 0.923 298 C N 1.819 121.069 119.300 -0.084 0.000 2.413 298 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 298 C C 2.387 177.343 174.990 -0.057 0.000 1.248 298 C CA 1.270 60.247 59.018 -0.069 0.000 1.742 298 C CB -1.579 26.138 27.740 -0.038 0.000 2.017 298 C HN 0.560 nan 8.230 nan 0.000 0.481 299 E N 0.617 120.788 120.200 -0.047 0.000 2.058 299 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 299 E C 1.686 178.263 176.600 -0.038 0.000 0.997 299 E CA 1.768 58.148 56.400 -0.034 0.000 0.801 299 E CB -0.575 29.108 29.700 -0.029 0.000 0.746 299 E HN 0.692 nan 8.360 nan 0.000 0.450 300 D N 0.728 121.093 120.400 -0.059 0.000 2.117 300 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 300 D C 2.078 178.336 176.300 -0.069 0.000 0.982 300 D CA 0.820 54.785 54.000 -0.059 0.000 0.828 300 D CB -0.256 40.500 40.800 -0.074 0.000 0.967 300 D HN 0.224 nan 8.370 nan 0.000 0.464 301 Q N -0.012 119.693 119.800 -0.159 0.000 2.096 301 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 301 Q C 2.421 178.495 176.000 0.123 0.000 0.982 301 Q CA 0.863 56.574 55.803 -0.155 0.000 0.850 301 Q CB -0.069 28.491 28.738 -0.297 0.000 0.901 301 Q HN 0.377 nan 8.270 nan 0.000 0.422 302 I N 0.383 120.980 120.570 0.046 0.000 2.179 302 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 302 I C 2.230 178.363 176.117 0.028 0.000 1.088 302 I CA 1.121 62.446 61.300 0.043 0.000 1.357 302 I CB -0.280 37.726 38.000 0.009 0.000 1.051 302 I HN 0.205 nan 8.210 nan 0.000 0.409 303 I N 0.544 121.123 120.570 0.015 0.000 2.226 303 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 303 I C 2.448 178.578 176.117 0.022 0.000 1.100 303 I CA 1.487 62.789 61.300 0.004 0.000 1.374 303 I CB -0.254 37.746 38.000 0.000 0.000 1.057 303 I HN 0.226 nan 8.210 nan 0.000 0.413 304 L N -0.053 121.217 121.223 0.078 0.000 2.093 304 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 304 L C 2.490 179.412 176.870 0.087 0.000 1.085 304 L CA 1.141 56.053 54.840 0.120 0.000 0.755 304 L CB -0.397 41.818 42.059 0.260 0.000 0.904 304 L HN 0.272 nan 8.230 nan 0.000 0.435 305 L N -0.358 120.926 121.223 0.101 0.000 2.027 305 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 305 L C 2.563 179.390 176.870 -0.072 0.000 1.074 305 L CA 1.322 56.170 54.840 0.013 0.000 0.745 305 L CB -0.379 41.706 42.059 0.044 0.000 0.898 305 L HN 0.179 nan 8.230 nan 0.000 0.433 306 K N -0.212 120.135 120.400 -0.089 0.000 2.283 306 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 306 K C 1.894 178.365 176.600 -0.215 0.000 1.048 306 K CA 1.108 57.279 56.287 -0.193 0.000 0.948 306 K CB -0.218 32.177 32.500 -0.175 0.000 0.742 306 K HN 0.391 nan 8.250 nan 0.000 0.458 307 G N 0.447 109.175 108.800 -0.120 0.000 2.744 307 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.211 307 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.211 307 G C 1.480 176.329 174.900 -0.084 0.000 1.146 307 G CA 0.531 45.572 45.100 -0.099 0.000 0.787 307 G HN 0.479 nan 8.290 nan 0.000 0.534 308 C N -2.583 116.668 119.300 -0.082 0.000 3.403 308 C HA 0.325 4.785 4.460 -0.000 0.000 0.317 308 C C 2.419 177.352 174.990 -0.095 0.000 1.346 308 C CA -0.097 58.878 59.018 -0.072 0.000 1.743 308 C CB -0.995 26.715 27.740 -0.050 0.000 2.308 308 C HN 0.330 nan 8.230 nan 0.000 0.675 309 C N 2.109 121.332 119.300 -0.129 0.000 2.359 309 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 309 C C 2.874 177.798 174.990 -0.110 0.000 1.192 309 C CA 2.222 61.157 59.018 -0.138 0.000 1.759 309 C CB -0.928 26.690 27.740 -0.204 0.000 2.038 309 C HN 0.651 nan 8.230 nan 0.000 0.448 310 M N 0.362 119.891 119.600 -0.117 0.000 2.213 310 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 310 M C 1.941 178.280 176.300 0.065 0.000 1.062 310 M CA 1.560 56.862 55.300 0.003 0.000 1.105 310 M CB -1.619 31.031 32.600 0.083 0.000 1.385 310 M HN 0.573 nan 8.290 nan 0.000 0.417 311 E N 0.202 120.405 120.200 0.005 0.000 2.031 311 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 311 E C 2.090 178.650 176.600 -0.067 0.000 0.994 311 E CA 1.191 57.577 56.400 -0.023 0.000 0.800 311 E CB -0.154 29.519 29.700 -0.045 0.000 0.752 311 E HN 0.448 nan 8.360 nan 0.000 0.447 312 I N 0.579 121.090 120.570 -0.097 0.000 2.315 312 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 312 I C 2.481 178.515 176.117 -0.138 0.000 1.117 312 I CA 0.982 62.190 61.300 -0.153 0.000 1.404 312 I CB -0.128 37.755 38.000 -0.195 0.000 1.071 312 I HN 0.178 nan 8.210 nan 0.000 0.419 313 M N -0.255 119.291 119.600 -0.089 0.000 2.099 313 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 313 M C 2.529 178.792 176.300 -0.062 0.000 1.067 313 M CA 1.626 56.883 55.300 -0.071 0.000 1.124 313 M CB -0.300 32.282 32.600 -0.031 0.000 1.353 313 M HN 0.119 nan 8.290 nan 0.000 0.410 314 S N 0.988 116.675 115.700 -0.021 0.000 2.370 314 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 314 S C 1.717 176.257 174.600 -0.100 0.000 1.033 314 S CA 1.235 59.411 58.200 -0.038 0.000 1.011 314 S CB -0.441 62.747 63.200 -0.020 0.000 0.852 314 S HN 0.336 nan 8.310 nan 0.000 0.457 315 L N 2.194 123.350 121.223 -0.113 0.000 1.994 315 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 315 L C 2.215 178.995 176.870 -0.150 0.000 1.071 315 L CA 1.747 56.503 54.840 -0.139 0.000 0.745 315 L CB -0.567 41.398 42.059 -0.158 0.000 0.892 315 L HN 0.108 nan 8.230 nan 0.000 0.431 316 R N -0.474 119.933 120.500 -0.155 0.000 2.139 316 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 316 R C 2.150 178.330 176.300 -0.200 0.000 1.145 316 R CA 1.324 57.328 56.100 -0.160 0.000 0.976 316 R CB -0.633 29.582 30.300 -0.143 0.000 0.866 316 R HN 0.582 nan 8.270 nan 0.000 0.449 317 A N 1.008 123.718 122.820 -0.183 0.000 1.898 317 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 317 A C 2.373 179.822 177.584 -0.223 0.000 1.183 317 A CA 1.133 53.042 52.037 -0.213 0.000 0.622 317 A CB -0.512 18.386 19.000 -0.169 0.000 0.824 317 A HN 0.344 nan 8.150 nan 0.000 0.444 318 A N 0.293 122.999 122.820 -0.189 0.000 1.892 318 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 318 A C 2.260 179.780 177.584 -0.107 0.000 1.188 318 A CA 2.469 54.401 52.037 -0.175 0.000 0.631 318 A CB -1.429 17.477 19.000 -0.157 0.000 0.822 318 A HN 1.176 nan 8.150 nan 0.000 0.447 319 V N -2.813 117.035 119.914 -0.111 0.000 2.867 319 V HA -0.067 4.053 4.120 -0.000 0.000 0.260 319 V C 1.515 177.557 176.094 -0.088 0.000 1.099 319 V CA 1.707 63.975 62.300 -0.052 0.000 1.122 319 V CB -0.911 30.880 31.823 -0.054 0.000 0.708 319 V HN 0.486 nan 8.190 nan 0.000 0.490 320 R N -0.197 120.141 120.500 -0.271 0.000 2.721 320 R HA 0.248 4.588 4.340 -0.000 0.000 0.296 320 R C -0.249 175.945 176.300 -0.176 0.000 1.174 320 R CA -0.411 55.335 56.100 -0.590 0.000 1.129 320 R CB -0.051 29.609 30.300 -1.067 0.000 1.316 320 R HN 0.653 nan 8.270 nan 0.000 0.571 321 Y N 1.522 121.766 120.300 -0.094 0.000 2.359 321 Y HA 0.099 4.650 4.550 0.000 0.000 0.334 321 Y C -0.441 175.542 175.900 0.138 0.000 1.058 321 Y CA -1.276 56.797 58.100 -0.045 0.000 1.244 321 Y CB 0.695 39.093 38.460 -0.103 0.000 1.187 321 Y HN -0.017 nan 8.280 nan 0.000 0.510 322 D N 8.481 128.587 120.400 -0.490 0.000 2.441 322 D HA 0.358 4.998 4.640 -0.000 0.000 0.231 322 D C -2.285 173.610 176.300 -0.675 0.000 1.073 322 D CA -2.679 51.089 54.000 -0.387 0.000 0.850 322 D CB 1.926 42.717 40.800 -0.016 0.000 1.062 322 D HN 0.310 nan 8.370 nan 0.000 0.524 323 P HA -0.137 nan 4.420 nan 0.000 0.218 323 P C 1.033 178.292 177.300 -0.069 0.000 1.148 323 P CA 0.882 63.793 63.100 -0.316 0.000 0.822 323 P CB 0.373 32.034 31.700 -0.066 0.000 0.784 324 E N -0.200 119.967 120.200 -0.056 0.000 2.051 324 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 324 E C 1.658 178.286 176.600 0.046 0.000 0.991 324 E CA 1.879 58.283 56.400 0.007 0.000 0.799 324 E CB -0.177 29.525 29.700 0.004 0.000 0.748 324 E HN 0.252 nan 8.360 nan 0.000 0.449 325 S N -0.795 114.955 115.700 0.084 0.000 2.524 325 S HA 0.099 4.569 4.470 -0.000 0.000 0.215 325 S C 0.111 174.839 174.600 0.214 0.000 0.986 325 S CA 0.059 58.364 58.200 0.175 0.000 0.911 325 S CB 0.240 63.671 63.200 0.385 0.000 0.805 325 S HN 0.292 nan 8.310 nan 0.000 0.501 326 E N 1.769 122.067 120.200 0.163 0.000 2.297 326 E HA -0.165 4.185 4.350 -0.000 0.000 0.228 326 E C -0.100 176.811 176.600 0.518 0.000 1.213 326 E CA 0.860 57.460 56.400 0.333 0.000 0.712 326 E CB -2.271 27.616 29.700 0.313 0.000 1.202 326 E HN 0.876 nan 8.360 nan 0.000 0.376 327 T N -2.813 111.982 114.554 0.400 0.000 2.804 327 T HA 0.780 5.130 4.350 -0.000 0.000 0.290 327 T C -0.283 174.526 174.700 0.180 0.000 1.099 327 T CA -1.044 61.316 62.100 0.434 0.000 1.011 327 T CB 1.981 71.043 68.868 0.324 0.000 1.291 327 T HN 0.104 nan 8.240 nan 0.000 0.523 328 L N 1.126 122.395 121.223 0.075 0.000 2.362 328 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 328 L C -0.298 176.529 176.870 -0.071 0.000 0.998 328 L CA -0.955 53.822 54.840 -0.106 0.000 0.820 328 L CB 2.411 44.292 42.059 -0.297 0.000 1.270 328 L HN 0.822 nan 8.230 nan 0.000 0.415 329 T N 4.481 118.954 114.554 -0.135 0.000 2.875 329 T HA 0.384 4.734 4.350 -0.000 0.000 0.307 329 T C 0.235 174.833 174.700 -0.170 0.000 1.013 329 T CA -0.428 61.597 62.100 -0.126 0.000 0.970 329 T CB -0.268 68.572 68.868 -0.047 0.000 0.986 329 T HN 0.263 nan 8.240 nan 0.000 0.536 330 L N 3.804 124.975 121.223 -0.088 0.000 2.410 330 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 330 L C 0.734 177.560 176.870 -0.074 0.000 1.144 330 L CA -0.497 54.296 54.840 -0.078 0.000 0.863 330 L CB -0.161 41.894 42.059 -0.007 0.000 1.140 330 L HN 0.598 nan 8.230 nan 0.000 0.463 331 N N 1.885 120.524 118.700 -0.102 0.000 2.778 331 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 331 N C 0.919 176.382 175.510 -0.080 0.000 1.069 331 N CA 1.359 54.358 53.050 -0.085 0.000 0.831 331 N CB -1.332 37.128 38.487 -0.046 0.000 1.142 331 N HN 1.104 nan 8.380 nan 0.000 0.573 332 G N 0.113 108.841 108.800 -0.121 0.000 2.273 332 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 332 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 332 G C 0.467 175.408 174.900 0.068 0.000 1.047 332 G CA 1.299 46.374 45.100 -0.043 0.000 0.869 332 G HN 0.857 nan 8.290 nan 0.000 0.502 333 E N -2.473 117.743 120.200 0.027 0.000 2.626 333 E HA 0.258 4.608 4.350 -0.000 0.000 0.198 333 E C 0.764 177.369 176.600 0.008 0.000 0.943 333 E CA -0.388 56.032 56.400 0.034 0.000 1.515 333 E CB 0.290 30.005 29.700 0.025 0.000 1.677 333 E HN 0.455 nan 8.360 nan 0.000 0.897 334 M N 2.360 121.955 119.600 -0.008 0.000 2.093 334 M HA 0.608 5.088 4.480 -0.000 0.000 0.297 334 M C -1.601 174.669 176.300 -0.050 0.000 0.938 334 M CA -0.534 54.759 55.300 -0.011 0.000 0.920 334 M CB 1.784 34.412 32.600 0.047 0.000 1.517 334 M HN 0.195 nan 8.290 nan 0.000 0.427 335 A N 4.931 127.643 122.820 -0.179 0.000 2.276 335 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 335 A C -0.538 177.032 177.584 -0.025 0.000 1.235 335 A CA -0.560 51.319 52.037 -0.263 0.000 0.867 335 A CB 0.260 18.675 19.000 -0.974 0.000 1.137 335 A HN 0.807 nan 8.150 nan 0.000 0.527 336 V N 1.153 121.144 119.914 0.129 0.000 2.864 336 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 336 V C 0.163 176.481 176.094 0.373 0.000 1.073 336 V CA -0.107 62.352 62.300 0.264 0.000 0.956 336 V CB 1.331 33.379 31.823 0.376 0.000 1.023 336 V HN 1.044 nan 8.190 nan 0.000 0.435 337 T N 0.371 115.112 114.554 0.312 0.000 2.874 337 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 337 T C 0.969 175.686 174.700 0.028 0.000 0.994 337 T CA -0.107 62.142 62.100 0.248 0.000 1.015 337 T CB 1.300 70.246 68.868 0.130 0.000 1.028 337 T HN 0.895 nan 8.240 nan 0.000 0.523 338 R N 0.360 120.518 120.500 -0.570 0.000 2.127 338 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 338 R C 2.356 178.440 176.300 -0.360 0.000 1.134 338 R CA 1.694 57.126 56.100 -1.113 0.000 0.975 338 R CB -1.051 28.488 30.300 -1.269 0.000 0.865 338 R HN 0.902 nan 8.270 nan 0.000 0.447 339 G N -0.221 108.473 108.800 -0.176 0.000 2.408 339 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 339 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 339 G C 1.191 176.109 174.900 0.031 0.000 1.156 339 G CA 0.071 45.136 45.100 -0.060 0.000 0.793 339 G HN 0.355 nan 8.290 nan 0.000 0.535 340 Q N -0.691 119.161 119.800 0.088 0.000 2.079 340 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 340 Q C 2.438 178.659 176.000 0.367 0.000 0.974 340 Q CA 0.937 56.853 55.803 0.188 0.000 0.840 340 Q CB -0.214 28.643 28.738 0.199 0.000 0.898 340 Q HN 0.398 nan 8.270 nan 0.000 0.430 341 L N 1.271 122.681 121.223 0.312 0.000 2.141 341 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 341 L C 2.176 179.114 176.870 0.114 0.000 1.094 341 L CA 1.755 56.694 54.840 0.165 0.000 0.763 341 L CB -0.352 41.759 42.059 0.088 0.000 0.908 341 L HN 0.041 nan 8.230 nan 0.000 0.437 342 K N -0.684 119.770 120.400 0.090 0.000 1.984 342 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 342 K C 1.733 178.397 176.600 0.106 0.000 1.046 342 K CA 1.619 57.943 56.287 0.062 0.000 0.934 342 K CB -0.161 32.343 32.500 0.006 0.000 0.717 342 K HN 0.343 nan 8.250 nan 0.000 0.438 343 N N 0.397 119.167 118.700 0.116 0.000 2.453 343 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 343 N C 1.657 177.289 175.510 0.203 0.000 1.041 343 N CA 1.121 54.241 53.050 0.117 0.000 0.900 343 N CB -0.287 38.251 38.487 0.084 0.000 0.961 343 N HN 0.445 nan 8.380 nan 0.000 0.443 344 G N -0.391 108.622 108.800 0.354 0.000 2.509 344 G HA2 0.119 4.079 3.960 -0.000 0.000 0.218 344 G HA3 0.119 4.079 3.960 -0.000 0.000 0.218 344 G C 1.037 176.248 174.900 0.520 0.000 1.124 344 G CA 1.005 46.470 45.100 0.609 0.000 0.776 344 G HN 0.489 nan 8.290 nan 0.000 0.547 345 G N -0.766 108.222 108.800 0.314 0.000 2.672 345 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 345 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 345 G C 1.141 176.168 174.900 0.212 0.000 0.995 345 G CA 0.166 45.428 45.100 0.271 0.000 0.754 345 G HN 0.249 nan 8.290 nan 0.000 0.505 346 L N 1.169 122.489 121.223 0.161 0.000 2.341 346 L HA 0.327 4.667 4.340 -0.000 0.000 0.214 346 L C 2.313 179.231 176.870 0.079 0.000 1.115 346 L CA 1.049 55.963 54.840 0.125 0.000 0.820 346 L CB -0.684 41.409 42.059 0.057 0.000 0.944 346 L HN 0.720 nan 8.230 nan 0.000 0.452 347 G N 0.682 109.522 108.800 0.066 0.000 2.634 347 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.309 347 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.309 347 G C 0.915 175.823 174.900 0.013 0.000 1.265 347 G CA 0.537 45.657 45.100 0.033 0.000 0.998 347 G HN 0.081 nan 8.290 nan 0.000 0.551 348 V N 0.827 120.745 119.914 0.007 0.000 2.568 348 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 348 V C 3.065 179.152 176.094 -0.012 0.000 1.072 348 V CA 2.997 65.294 62.300 -0.005 0.000 1.084 348 V CB -0.468 31.355 31.823 -0.002 0.000 0.676 348 V HN 0.857 nan 8.190 nan 0.000 0.469 349 V N -0.142 119.763 119.914 -0.016 0.000 2.392 349 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 349 V C 2.691 178.761 176.094 -0.040 0.000 1.059 349 V CA 2.382 64.644 62.300 -0.064 0.000 1.051 349 V CB -0.994 30.752 31.823 -0.128 0.000 0.658 349 V HN 0.716 nan 8.190 nan 0.000 0.455 350 S N -0.237 115.464 115.700 0.002 0.000 2.370 350 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 350 S C 1.804 176.468 174.600 0.106 0.000 1.033 350 S CA 1.968 60.209 58.200 0.067 0.000 1.011 350 S CB -0.473 62.744 63.200 0.028 0.000 0.852 350 S HN 0.678 nan 8.310 nan 0.000 0.457 351 D N 1.243 121.653 120.400 0.018 0.000 2.117 351 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 351 D C 2.276 178.600 176.300 0.041 0.000 0.987 351 D CA 1.296 55.303 54.000 0.012 0.000 0.829 351 D CB -0.511 40.276 40.800 -0.022 0.000 0.961 351 D HN 0.543 nan 8.370 nan 0.000 0.460 352 A N 1.236 124.060 122.820 0.008 0.000 1.877 352 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 352 A C 2.386 179.956 177.584 -0.023 0.000 1.186 352 A CA 0.974 52.999 52.037 -0.020 0.000 0.620 352 A CB -0.743 18.228 19.000 -0.049 0.000 0.822 352 A HN 0.170 nan 8.150 nan 0.000 0.443 353 I N -2.144 118.420 120.570 -0.010 0.000 2.226 353 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 353 I C 2.296 178.371 176.117 -0.071 0.000 1.100 353 I CA 1.291 62.562 61.300 -0.049 0.000 1.374 353 I CB -0.420 37.551 38.000 -0.049 0.000 1.057 353 I HN 0.267 nan 8.210 nan 0.000 0.413 354 F N 1.335 121.210 119.950 -0.125 0.000 2.134 354 F HA -0.146 4.381 4.527 0.000 0.000 0.299 354 F C 2.715 178.360 175.800 -0.259 0.000 1.097 354 F CA 1.476 59.367 58.000 -0.181 0.000 1.264 354 F CB -0.373 38.559 39.000 -0.114 0.000 1.001 354 F HN -0.114 nan 8.300 nan 0.000 0.479 355 R N -0.437 120.065 120.500 0.004 0.000 2.081 355 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 355 R C 2.117 178.350 176.300 -0.111 0.000 1.131 355 R CA 1.439 57.504 56.100 -0.057 0.000 0.960 355 R CB -0.931 29.352 30.300 -0.027 0.000 0.856 355 R HN 0.237 nan 8.270 nan 0.000 0.436 356 L N 0.658 121.813 121.223 -0.114 0.000 2.013 356 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 356 L C 2.184 178.961 176.870 -0.155 0.000 1.073 356 L CA 2.312 57.073 54.840 -0.131 0.000 0.753 356 L CB -1.047 40.932 42.059 -0.134 0.000 0.890 356 L HN 0.214 nan 8.230 nan 0.000 0.432 357 G N -0.895 107.768 108.800 -0.227 0.000 2.422 357 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 357 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 357 G C 1.514 176.265 174.900 -0.249 0.000 1.146 357 G CA 1.118 46.075 45.100 -0.239 0.000 0.769 357 G HN 0.455 nan 8.290 nan 0.000 0.547 358 M N 1.481 120.831 119.600 -0.417 0.000 2.175 358 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 358 M C 2.896 179.203 176.300 0.012 0.000 1.063 358 M CA 1.626 56.779 55.300 -0.246 0.000 1.119 358 M CB -0.186 32.277 32.600 -0.228 0.000 1.377 358 M HN 0.391 nan 8.290 nan 0.000 0.415 359 S N 0.262 115.966 115.700 0.007 0.000 2.461 359 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 359 S C 1.659 176.411 174.600 0.254 0.000 1.005 359 S CA 0.491 58.757 58.200 0.111 0.000 0.942 359 S CB -0.536 62.701 63.200 0.060 0.000 0.776 359 S HN 0.470 nan 8.310 nan 0.000 0.514 360 L N 1.267 122.581 121.223 0.152 0.000 2.554 360 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 360 L C 2.421 179.500 176.870 0.348 0.000 1.137 360 L CA 0.192 55.163 54.840 0.218 0.000 0.863 360 L CB -0.408 41.655 42.059 0.007 0.000 0.985 360 L HN 0.305 nan 8.230 nan 0.000 0.451 361 S N 0.189 116.061 115.700 0.287 0.000 2.353 361 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 361 S C 2.174 176.923 174.600 0.249 0.000 1.035 361 S CA 1.849 60.211 58.200 0.270 0.000 1.025 361 S CB -0.224 63.132 63.200 0.260 0.000 0.902 361 S HN 0.639 nan 8.310 nan 0.000 0.440 362 S N 0.767 116.587 115.700 0.200 0.000 2.469 362 S HA -0.010 4.460 4.470 -0.000 0.000 0.238 362 S C 1.431 176.063 174.600 0.053 0.000 0.998 362 S CA 0.764 59.010 58.200 0.077 0.000 0.957 362 S CB -0.682 62.486 63.200 -0.054 0.000 0.764 362 S HN 0.430 nan 8.310 nan 0.000 0.514 363 F N 1.923 121.975 119.950 0.169 0.000 2.512 363 F HA 0.257 4.783 4.527 -0.000 0.000 0.296 363 F C 0.875 176.856 175.800 0.302 0.000 1.110 363 F CA -0.084 58.057 58.000 0.235 0.000 1.446 363 F CB -1.114 37.930 39.000 0.075 0.000 1.092 363 F HN 0.140 nan 8.300 nan 0.000 0.554 364 N N 1.484 120.432 118.700 0.413 0.000 2.666 364 N HA -0.210 4.530 4.740 -0.000 0.000 0.274 364 N C -1.015 174.752 175.510 0.427 0.000 1.043 364 N CA -0.245 53.024 53.050 0.364 0.000 0.782 364 N CB -1.106 37.575 38.487 0.323 0.000 0.912 364 N HN 0.203 nan 8.380 nan 0.000 0.556 365 L N 0.857 122.309 121.223 0.381 0.000 2.367 365 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 365 L C 1.011 178.069 176.870 0.314 0.000 1.129 365 L CA -0.614 54.453 54.840 0.378 0.000 0.839 365 L CB 0.360 42.591 42.059 0.287 0.000 1.133 365 L HN 0.350 nan 8.230 nan 0.000 0.453 366 D N 0.910 121.517 120.400 0.346 0.000 2.466 366 D HA 0.052 4.692 4.640 -0.000 0.000 0.262 366 D C 0.390 176.829 176.300 0.232 0.000 1.177 366 D CA -0.604 53.570 54.000 0.290 0.000 1.035 366 D CB 0.719 41.719 40.800 0.333 0.000 1.105 366 D HN 0.348 nan 8.370 nan 0.000 0.551 367 D N -0.529 120.001 120.400 0.217 0.000 2.149 367 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 367 D C 1.769 178.138 176.300 0.116 0.000 0.990 367 D CA 1.561 55.694 54.000 0.221 0.000 0.839 367 D CB -0.362 40.575 40.800 0.228 0.000 0.948 367 D HN 0.474 nan 8.370 nan 0.000 0.460 368 T N 0.926 115.526 114.554 0.076 0.000 2.821 368 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 368 T C 1.804 176.372 174.700 -0.219 0.000 1.046 368 T CA 1.023 63.047 62.100 -0.127 0.000 1.139 368 T CB -0.063 68.572 68.868 -0.388 0.000 0.871 368 T HN 0.278 nan 8.240 nan 0.000 0.454 369 E N 0.261 120.464 120.200 0.005 0.000 2.158 369 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 369 E C 2.241 178.727 176.600 -0.191 0.000 0.982 369 E CA 0.509 56.909 56.400 -0.000 0.000 0.823 369 E CB 0.010 30.022 29.700 0.520 0.000 0.766 369 E HN 0.247 nan 8.360 nan 0.000 0.468 370 V N 1.114 120.934 119.914 -0.156 0.000 2.488 370 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 370 V C 2.232 177.980 176.094 -0.576 0.000 1.046 370 V CA 1.592 63.707 62.300 -0.308 0.000 1.053 370 V CB -0.509 31.131 31.823 -0.305 0.000 0.679 370 V HN 0.288 nan 8.190 nan 0.000 0.458 371 A N 0.189 122.653 122.820 -0.593 0.000 1.858 371 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 371 A C 2.212 179.575 177.584 -0.368 0.000 1.190 371 A CA 1.825 53.562 52.037 -0.500 0.000 0.617 371 A CB -0.647 18.264 19.000 -0.149 0.000 0.827 371 A HN 0.461 nan 8.150 nan 0.000 0.443 372 L N -0.679 120.266 121.223 -0.464 0.000 2.079 372 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 372 L C 2.615 179.172 176.870 -0.521 0.000 1.081 372 L CA 1.131 55.632 54.840 -0.564 0.000 0.752 372 L CB -0.419 41.062 42.059 -0.962 0.000 0.896 372 L HN 0.450 nan 8.230 nan 0.000 0.433 373 L N -0.626 120.285 121.223 -0.520 0.000 2.046 373 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 373 L C 2.693 179.452 176.870 -0.186 0.000 1.077 373 L CA 1.522 56.270 54.840 -0.153 0.000 0.747 373 L CB -0.168 41.850 42.059 -0.068 0.000 0.896 373 L HN 0.398 nan 8.230 nan 0.000 0.432 374 Q N -0.827 118.787 119.800 -0.309 0.000 2.124 374 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 374 Q C 2.254 178.158 176.000 -0.161 0.000 0.977 374 Q CA 1.455 57.073 55.803 -0.308 0.000 0.850 374 Q CB -0.196 28.147 28.738 -0.659 0.000 0.901 374 Q HN 0.621 nan 8.270 nan 0.000 0.429 375 A N 0.347 123.025 122.820 -0.237 0.000 1.902 375 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 375 A C 2.302 179.657 177.584 -0.381 0.000 1.181 375 A CA 1.248 52.959 52.037 -0.543 0.000 0.623 375 A CB -0.570 17.608 19.000 -1.371 0.000 0.818 375 A HN 0.211 nan 8.150 nan 0.000 0.443 376 V N 0.017 119.824 119.914 -0.178 0.000 2.427 376 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 376 V C 2.498 178.594 176.094 0.005 0.000 1.051 376 V CA 1.757 64.066 62.300 0.016 0.000 1.048 376 V CB -0.684 31.210 31.823 0.119 0.000 0.666 376 V HN 0.555 nan 8.190 nan 0.000 0.456 377 L N -0.806 120.392 121.223 -0.042 0.000 2.109 377 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 377 L C 2.395 179.253 176.870 -0.019 0.000 1.086 377 L CA 1.036 55.853 54.840 -0.038 0.000 0.760 377 L CB -0.497 41.518 42.059 -0.074 0.000 0.910 377 L HN 0.344 nan 8.230 nan 0.000 0.437 378 L N -0.390 120.818 121.223 -0.026 0.000 2.027 378 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 378 L C 1.621 178.543 176.870 0.086 0.000 1.074 378 L CA 1.650 56.494 54.840 0.007 0.000 0.745 378 L CB -0.261 41.776 42.059 -0.037 0.000 0.898 378 L HN 0.134 nan 8.230 nan 0.000 0.433 379 M N 0.919 120.583 119.600 0.106 0.000 3.706 379 M HA 0.157 4.637 4.480 -0.000 0.000 0.204 379 M C 0.103 176.487 176.300 0.140 0.000 1.455 379 M CA 0.348 55.762 55.300 0.190 0.000 1.659 379 M CB -1.235 31.548 32.600 0.305 0.000 1.076 379 M HN 0.114 nan 8.290 nan 0.000 0.577 380 S N 0.968 116.727 115.700 0.098 0.000 2.415 380 S HA 0.167 4.637 4.470 -0.000 0.000 0.313 380 S C 1.217 175.853 174.600 0.059 0.000 1.067 380 S CA -0.483 57.755 58.200 0.064 0.000 1.099 380 S CB 0.616 63.837 63.200 0.035 0.000 0.991 380 S HN 0.662 nan 8.310 nan 0.000 0.491 381 S N 1.346 117.079 115.700 0.055 0.000 2.660 381 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 381 S C 0.808 175.420 174.600 0.020 0.000 0.963 381 S CA 0.183 58.406 58.200 0.038 0.000 0.932 381 S CB -0.229 62.988 63.200 0.029 0.000 0.775 381 S HN 0.734 nan 8.310 nan 0.000 0.531 382 D N 0.203 120.614 120.400 0.018 0.000 2.363 382 D HA 0.072 4.712 4.640 -0.000 0.000 0.214 382 D C 0.349 176.652 176.300 0.006 0.000 1.093 382 D CA -0.392 53.614 54.000 0.009 0.000 0.837 382 D CB -0.163 40.640 40.800 0.005 0.000 0.948 382 D HN 0.095 nan 8.370 nan 0.000 0.507 383 R N 1.500 122.006 120.500 0.010 0.000 2.590 383 R HA 0.299 4.639 4.340 -0.000 0.000 0.274 383 R C -2.318 173.983 176.300 0.001 0.000 1.061 383 R CA -1.587 54.515 56.100 0.004 0.000 1.081 383 R CB -0.531 29.774 30.300 0.009 0.000 0.984 383 R HN 0.105 nan 8.270 nan 0.000 0.448 384 P HA 0.088 nan 4.420 nan 0.000 0.271 384 P C 0.656 177.953 177.300 -0.005 0.000 1.216 384 P CA 0.561 63.659 63.100 -0.004 0.000 0.771 384 P CB 0.665 32.363 31.700 -0.004 0.000 0.864 385 G N 1.842 110.639 108.800 -0.005 0.000 2.199 385 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 385 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 385 G C 0.083 174.978 174.900 -0.008 0.000 0.982 385 G CA -0.429 44.667 45.100 -0.007 0.000 0.632 385 G HN 0.457 nan 8.290 nan 0.000 0.529 386 L N 0.419 121.638 121.223 -0.005 0.000 2.485 386 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 386 L C 1.820 178.684 176.870 -0.011 0.000 1.207 386 L CA 0.454 55.290 54.840 -0.006 0.000 0.855 386 L CB 1.016 43.077 42.059 0.002 0.000 1.114 386 L HN 0.295 nan 8.230 nan 0.000 0.485 387 A N 1.857 124.668 122.820 -0.016 0.000 1.909 387 A HA 0.010 4.330 4.320 -0.000 0.000 0.209 387 A C 1.223 178.793 177.584 -0.023 0.000 1.247 387 A CA 0.220 52.246 52.037 -0.019 0.000 0.660 387 A CB -0.239 18.747 19.000 -0.022 0.000 0.910 387 A HN 0.760 nan 8.150 nan 0.000 0.465 388 C N 1.654 120.939 119.300 -0.025 0.000 3.093 388 C HA 0.318 4.778 4.460 -0.000 0.000 0.515 388 C C 1.997 176.968 174.990 -0.033 0.000 1.253 388 C CA -0.501 58.497 59.018 -0.033 0.000 1.476 388 C CB -2.117 25.603 27.740 -0.032 0.000 1.873 388 C HN 0.400 nan 8.230 nan 0.000 0.632 389 V N 1.332 121.230 119.914 -0.026 0.000 2.282 389 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 389 V C 2.591 178.664 176.094 -0.035 0.000 1.057 389 V CA 2.440 64.728 62.300 -0.020 0.000 1.032 389 V CB -0.519 31.295 31.823 -0.015 0.000 0.645 389 V HN 0.777 nan 8.190 nan 0.000 0.447 390 E N 0.267 120.436 120.200 -0.052 0.000 2.028 390 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 390 E C 2.406 178.929 176.600 -0.128 0.000 0.988 390 E CA 1.549 57.907 56.400 -0.071 0.000 0.799 390 E CB -0.129 29.532 29.700 -0.065 0.000 0.755 390 E HN 0.476 nan 8.360 nan 0.000 0.447 391 R N 0.554 120.951 120.500 -0.171 0.000 2.080 391 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 391 R C 2.407 178.419 176.300 -0.480 0.000 1.137 391 R CA 1.966 57.857 56.100 -0.348 0.000 0.943 391 R CB -0.442 29.682 30.300 -0.294 0.000 0.846 391 R HN 0.275 nan 8.270 nan 0.000 0.431 392 I N 0.414 120.872 120.570 -0.187 0.000 2.264 392 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 392 I C 2.374 178.518 176.117 0.046 0.000 1.111 392 I CA 1.692 63.012 61.300 0.034 0.000 1.382 392 I CB -0.327 37.735 38.000 0.104 0.000 1.060 392 I HN 0.425 nan 8.210 nan 0.000 0.418 393 E N 1.029 121.216 120.200 -0.021 0.000 2.152 393 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 393 E C 2.236 178.835 176.600 -0.002 0.000 0.983 393 E CA 0.779 57.188 56.400 0.014 0.000 0.818 393 E CB 0.099 29.797 29.700 -0.004 0.000 0.758 393 E HN 0.215 nan 8.360 nan 0.000 0.467 394 K N -0.183 120.151 120.400 -0.110 0.000 2.097 394 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 394 K C 1.643 178.228 176.600 -0.024 0.000 1.050 394 K CA 1.082 57.298 56.287 -0.117 0.000 0.938 394 K CB -0.102 32.256 32.500 -0.237 0.000 0.718 394 K HN 0.205 nan 8.250 nan 0.000 0.442 395 Y N 1.422 121.733 120.300 0.019 0.000 2.145 395 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 395 Y C 2.660 178.623 175.900 0.105 0.000 1.145 395 Y CA 1.260 59.365 58.100 0.008 0.000 1.148 395 Y CB -0.901 37.629 38.460 0.117 0.000 0.981 395 Y HN 0.255 nan 8.280 nan 0.000 0.507 396 Q N 0.214 120.233 119.800 0.366 0.000 2.050 396 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 396 Q C 1.507 177.667 176.000 0.266 0.000 0.980 396 Q CA 1.897 57.919 55.803 0.364 0.000 0.840 396 Q CB -0.091 28.789 28.738 0.237 0.000 0.898 396 Q HN 0.348 nan 8.270 nan 0.000 0.424 397 D N -0.440 120.053 120.400 0.155 0.000 2.182 397 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 397 D C 1.932 178.278 176.300 0.077 0.000 0.986 397 D CA 1.140 55.205 54.000 0.108 0.000 0.847 397 D CB -0.107 40.727 40.800 0.057 0.000 0.942 397 D HN 0.137 nan 8.370 nan 0.000 0.467 398 S N -0.542 115.172 115.700 0.023 0.000 2.368 398 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 398 S C 1.806 176.354 174.600 -0.086 0.000 1.029 398 S CA 0.496 58.643 58.200 -0.089 0.000 0.988 398 S CB -0.262 62.817 63.200 -0.203 0.000 0.838 398 S HN 0.274 nan 8.310 nan 0.000 0.462 399 F N 1.344 121.349 119.950 0.092 0.000 2.163 399 F HA 0.031 4.557 4.527 -0.000 0.000 0.297 399 F C 2.052 177.959 175.800 0.178 0.000 1.094 399 F CA 0.635 58.691 58.000 0.094 0.000 1.290 399 F CB -0.306 38.749 39.000 0.092 0.000 1.017 399 F HN 0.106 nan 8.300 nan 0.000 0.483 400 L N -0.634 120.829 121.223 0.400 0.000 2.046 400 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 400 L C 2.393 179.420 176.870 0.262 0.000 1.077 400 L CA 0.756 55.859 54.840 0.438 0.000 0.747 400 L CB -0.563 41.708 42.059 0.353 0.000 0.896 400 L HN 0.172 nan 8.230 nan 0.000 0.432 401 L N -0.062 121.198 121.223 0.061 0.000 2.017 401 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 401 L C 2.616 179.264 176.870 -0.369 0.000 1.073 401 L CA 2.096 56.799 54.840 -0.229 0.000 0.745 401 L CB -0.712 41.224 42.059 -0.206 0.000 0.894 401 L HN 0.168 nan 8.230 nan 0.000 0.432 402 A N -1.284 121.472 122.820 -0.106 0.000 1.930 402 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 402 A C 2.234 179.877 177.584 0.099 0.000 1.175 402 A CA 1.538 53.549 52.037 -0.043 0.000 0.627 402 A CB -0.982 18.010 19.000 -0.013 0.000 0.815 402 A HN 0.484 nan 8.150 nan 0.000 0.443 403 F N 0.912 120.871 119.950 0.016 0.000 2.051 403 F HA -0.142 4.385 4.527 -0.000 0.000 0.296 403 F C 2.223 177.986 175.800 -0.060 0.000 1.122 403 F CA 1.791 59.862 58.000 0.118 0.000 1.201 403 F CB -1.000 38.190 39.000 0.317 0.000 0.978 403 F HN 0.516 nan 8.300 nan 0.000 0.472 404 E N -0.803 119.177 120.200 -0.366 0.000 2.070 404 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 404 E C 2.252 178.644 176.600 -0.348 0.000 1.004 404 E CA 1.920 57.698 56.400 -1.036 0.000 0.805 404 E CB -0.488 28.428 29.700 -1.306 0.000 0.744 404 E HN 0.654 nan 8.360 nan 0.000 0.451 405 H N -1.796 117.146 119.070 -0.212 0.000 2.353 405 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 405 H C 2.002 177.291 175.328 -0.065 0.000 1.090 405 H CA 1.197 57.161 56.048 -0.141 0.000 1.327 405 H CB -0.129 29.549 29.762 -0.140 0.000 1.383 405 H HN 0.284 nan 8.280 nan 0.000 0.508 406 Y N 1.254 121.559 120.300 0.008 0.000 2.224 406 Y HA -0.214 4.336 4.550 -0.001 0.000 0.289 406 Y C 2.185 178.192 175.900 0.179 0.000 1.146 406 Y CA 0.834 58.953 58.100 0.031 0.000 1.182 406 Y CB -0.211 38.284 38.460 0.059 0.000 0.983 406 Y HN 0.129 nan 8.280 nan 0.000 0.524 407 I N 0.676 121.329 120.570 0.139 0.000 2.286 407 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 407 I C 1.783 177.828 176.117 -0.119 0.000 1.115 407 I CA 1.290 62.602 61.300 0.021 0.000 1.392 407 I CB -1.340 36.682 38.000 0.038 0.000 1.065 407 I HN 0.367 nan 8.210 nan 0.000 0.418 408 N N 0.230 118.876 118.700 -0.091 0.000 2.244 408 N HA -0.235 4.505 4.740 -0.000 0.000 0.183 408 N C 1.932 177.383 175.510 -0.099 0.000 1.016 408 N CA 1.072 54.064 53.050 -0.097 0.000 0.866 408 N CB -0.513 37.936 38.487 -0.063 0.000 0.980 408 N HN 0.455 nan 8.380 nan 0.000 0.430 409 Y N 2.124 122.306 120.300 -0.196 0.000 2.220 409 Y HA 0.008 4.557 4.550 -0.001 0.000 0.291 409 Y C 2.275 178.017 175.900 -0.263 0.000 1.129 409 Y CA 1.296 59.290 58.100 -0.177 0.000 1.161 409 Y CB -0.081 38.303 38.460 -0.127 0.000 0.997 409 Y HN -0.159 nan 8.280 nan 0.000 0.522 410 R N 1.114 121.251 120.500 -0.604 0.000 2.096 410 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 410 R C 0.142 176.029 176.300 -0.688 0.000 1.127 410 R CA 1.258 56.908 56.100 -0.750 0.000 0.968 410 R CB -0.512 29.385 30.300 -0.671 0.000 0.861 410 R HN 0.363 nan 8.270 nan 0.000 0.440 411 K N 1.239 121.314 120.400 -0.543 0.000 4.854 411 K HA -0.143 4.177 4.320 -0.000 0.000 0.338 411 K C -0.860 175.383 176.600 -0.596 0.000 1.013 411 K CA 0.331 56.333 56.287 -0.475 0.000 1.072 411 K CB -1.030 31.221 32.500 -0.415 0.000 1.642 411 K HN 0.374 nan 8.250 nan 0.000 0.426 412 H N 1.186 119.973 119.070 -0.471 0.000 2.511 412 H HA 0.104 4.660 4.556 0.000 0.000 0.346 412 H C 0.236 175.370 175.328 -0.324 0.000 1.128 412 H CA -0.086 55.716 56.048 -0.410 0.000 1.342 412 H CB 0.683 30.088 29.762 -0.596 0.000 1.470 412 H HN 0.315 nan 8.280 nan 0.000 0.546 413 H N 1.245 120.337 119.070 0.037 0.000 2.745 413 H HA 0.307 4.863 4.556 -0.000 0.000 0.235 413 H C -0.413 174.933 175.328 0.031 0.000 1.815 413 H CA -0.218 55.839 56.048 0.015 0.000 1.321 413 H CB 0.115 29.876 29.762 -0.002 0.000 1.716 413 H HN 0.149 nan 8.280 nan 0.000 0.546 414 V N 1.911 121.903 119.914 0.129 0.000 2.775 414 V HA 0.205 4.325 4.120 -0.000 0.000 0.295 414 V C 0.007 176.158 176.094 0.094 0.000 1.226 414 V CA -0.734 61.616 62.300 0.083 0.000 0.934 414 V CB 1.727 33.556 31.823 0.011 0.000 1.056 414 V HN 0.634 nan 8.190 nan 0.000 0.436 415 T N 3.307 117.892 114.554 0.053 0.000 2.934 415 T HA 0.243 4.593 4.350 -0.000 0.000 0.306 415 T C 0.470 175.231 174.700 0.102 0.000 1.042 415 T CA 0.916 63.020 62.100 0.007 0.000 1.145 415 T CB -0.104 68.779 68.868 0.024 0.000 0.982 415 T HN 1.347 nan 8.240 nan 0.000 0.544 416 H N 0.548 119.696 119.070 0.129 0.000 2.692 416 H HA -0.188 4.368 4.556 0.000 0.000 0.316 416 H C 0.482 175.929 175.328 0.200 0.000 1.176 416 H CA 0.799 56.937 56.048 0.150 0.000 1.142 416 H CB -1.887 27.929 29.762 0.090 0.000 1.475 416 H HN 0.836 nan 8.280 nan 0.000 0.423 417 F N -0.383 119.671 119.950 0.173 0.000 2.046 417 F HA -0.237 4.290 4.527 0.000 0.000 0.297 417 F C 2.511 178.500 175.800 0.315 0.000 1.123 417 F CA 2.328 60.453 58.000 0.209 0.000 1.199 417 F CB -0.302 38.783 39.000 0.143 0.000 0.972 417 F HN 0.486 nan 8.300 nan 0.000 0.474 418 W N 1.901 123.376 121.300 0.291 0.000 2.315 418 W HA -0.243 4.417 4.660 0.000 0.000 0.323 418 W C -0.745 175.756 176.519 -0.029 0.000 1.233 418 W CA 1.727 59.129 57.345 0.096 0.000 1.267 418 W CB -1.652 27.873 29.460 0.108 0.000 1.160 418 W HN 0.052 nan 8.180 nan 0.000 0.474 419 P HA -0.200 nan 4.420 nan 0.000 0.215 419 P C 1.223 178.417 177.300 -0.176 0.000 1.153 419 P CA 2.525 65.548 63.100 -0.130 0.000 0.853 419 P CB -0.317 31.398 31.700 0.025 0.000 0.788 420 K N -0.829 119.533 120.400 -0.065 0.000 2.097 420 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 420 K C 2.116 178.562 176.600 -0.256 0.000 1.050 420 K CA 0.923 57.182 56.287 -0.046 0.000 0.938 420 K CB -0.694 31.924 32.500 0.196 0.000 0.718 420 K HN 0.168 nan 8.250 nan 0.000 0.442 421 L N 1.066 122.032 121.223 -0.427 0.000 2.109 421 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 421 L C 2.128 178.675 176.870 -0.539 0.000 1.086 421 L CA 0.955 55.401 54.840 -0.656 0.000 0.760 421 L CB -0.122 41.521 42.059 -0.693 0.000 0.910 421 L HN 0.218 nan 8.230 nan 0.000 0.437 422 L N -1.138 119.730 121.223 -0.591 0.000 2.083 422 L HA -0.263 4.077 4.340 -0.000 0.000 0.209 422 L C 2.622 179.294 176.870 -0.331 0.000 1.083 422 L CA 0.881 55.408 54.840 -0.521 0.000 0.752 422 L CB -0.467 41.228 42.059 -0.607 0.000 0.899 422 L HN 0.332 nan 8.230 nan 0.000 0.433 423 M N -0.456 118.972 119.600 -0.288 0.000 2.279 423 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 423 M C 2.140 178.318 176.300 -0.204 0.000 1.062 423 M CA 1.449 56.626 55.300 -0.205 0.000 1.099 423 M CB -0.848 31.655 32.600 -0.161 0.000 1.394 423 M HN 0.123 nan 8.290 nan 0.000 0.426 424 K N -0.097 120.142 120.400 -0.270 0.000 2.148 424 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 424 K C 2.123 178.603 176.600 -0.201 0.000 1.050 424 K CA 0.857 56.988 56.287 -0.261 0.000 0.942 424 K CB -0.818 31.455 32.500 -0.378 0.000 0.724 424 K HN 0.234 nan 8.250 nan 0.000 0.446 425 V N 1.265 121.058 119.914 -0.201 0.000 2.490 425 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 425 V C 2.215 178.237 176.094 -0.119 0.000 1.061 425 V CA 1.923 64.136 62.300 -0.146 0.000 1.064 425 V CB -0.658 31.080 31.823 -0.142 0.000 0.670 425 V HN 0.340 nan 8.190 nan 0.000 0.461 426 T N -0.564 113.913 114.554 -0.128 0.000 2.857 426 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 426 T C 1.623 176.271 174.700 -0.088 0.000 1.048 426 T CA 1.422 63.463 62.100 -0.099 0.000 1.139 426 T CB -0.285 68.522 68.868 -0.101 0.000 0.874 426 T HN 0.515 nan 8.240 nan 0.000 0.455 427 D N 1.159 121.497 120.400 -0.104 0.000 2.144 427 D HA 0.018 4.658 4.640 -0.000 0.000 0.200 427 D C 2.118 178.367 176.300 -0.085 0.000 0.978 427 D CA 0.682 54.627 54.000 -0.092 0.000 0.833 427 D CB -0.267 40.468 40.800 -0.108 0.000 0.961 427 D HN 0.339 nan 8.370 nan 0.000 0.470 428 L N 0.600 121.768 121.223 -0.093 0.000 2.093 428 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 428 L C 2.570 179.409 176.870 -0.053 0.000 1.085 428 L CA 0.819 55.612 54.840 -0.078 0.000 0.755 428 L CB -0.182 41.824 42.059 -0.089 0.000 0.904 428 L HN -0.090 nan 8.230 nan 0.000 0.435 429 R N -0.573 119.896 120.500 -0.053 0.000 2.096 429 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 429 R C 2.124 178.411 176.300 -0.022 0.000 1.127 429 R CA 1.451 57.530 56.100 -0.035 0.000 0.968 429 R CB -0.616 29.661 30.300 -0.038 0.000 0.861 429 R HN 0.290 nan 8.270 nan 0.000 0.440 430 M N 0.640 120.220 119.600 -0.033 0.000 2.099 430 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 430 M C 2.047 178.334 176.300 -0.022 0.000 1.067 430 M CA 1.501 56.786 55.300 -0.025 0.000 1.124 430 M CB -0.282 32.297 32.600 -0.035 0.000 1.353 430 M HN -0.003 nan 8.290 nan 0.000 0.410 431 I N -0.594 119.949 120.570 -0.045 0.000 2.208 431 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 431 I C 2.361 178.460 176.117 -0.030 0.000 1.097 431 I CA 1.409 62.661 61.300 -0.080 0.000 1.363 431 I CB -1.332 36.602 38.000 -0.109 0.000 1.051 431 I HN 0.488 nan 8.210 nan 0.000 0.413 432 G N 0.513 109.335 108.800 0.037 0.000 2.418 432 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 432 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 432 G C 1.864 176.850 174.900 0.143 0.000 1.158 432 G CA 0.874 46.047 45.100 0.123 0.000 0.771 432 G HN 0.500 nan 8.290 nan 0.000 0.545 433 A N 0.052 122.919 122.820 0.079 0.000 1.873 433 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 433 A C 2.548 180.202 177.584 0.116 0.000 1.186 433 A CA 1.721 53.808 52.037 0.084 0.000 0.616 433 A CB -1.018 18.008 19.000 0.043 0.000 0.823 433 A HN 0.410 nan 8.150 nan 0.000 0.442 434 C N -1.382 117.968 119.300 0.083 0.000 2.410 434 C HA -0.090 4.370 4.460 -0.000 0.000 0.281 434 C C 2.469 177.555 174.990 0.161 0.000 1.318 434 C CA 1.087 60.154 59.018 0.082 0.000 1.776 434 C CB -1.882 25.869 27.740 0.017 0.000 1.942 434 C HN 0.734 nan 8.230 nan 0.000 0.508 435 H N 0.310 119.464 119.070 0.141 0.000 2.321 435 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 435 H C 2.372 177.859 175.328 0.266 0.000 1.087 435 H CA 1.355 57.530 56.048 0.211 0.000 1.319 435 H CB 0.032 29.949 29.762 0.259 0.000 1.379 435 H HN 0.479 nan 8.280 nan 0.000 0.501 436 A N 0.333 123.420 122.820 0.445 0.000 1.883 436 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 436 A C 2.556 180.287 177.584 0.244 0.000 1.186 436 A CA 2.056 54.333 52.037 0.399 0.000 0.624 436 A CB -0.894 18.281 19.000 0.292 0.000 0.822 436 A HN 0.587 nan 8.150 nan 0.000 0.444 437 S N -0.446 115.357 115.700 0.172 0.000 2.383 437 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 437 S C 1.996 176.640 174.600 0.073 0.000 1.026 437 S CA 1.467 59.717 58.200 0.083 0.000 0.981 437 S CB -0.381 62.864 63.200 0.075 0.000 0.818 437 S HN 0.473 nan 8.310 nan 0.000 0.472 438 R N 0.478 121.083 120.500 0.174 0.000 2.148 438 R HA 0.127 4.467 4.340 -0.000 0.000 0.227 438 R C 1.836 178.244 176.300 0.181 0.000 1.103 438 R CA 1.153 57.385 56.100 0.221 0.000 0.983 438 R CB -1.093 29.356 30.300 0.248 0.000 0.874 438 R HN 0.519 nan 8.270 nan 0.000 0.451 439 F N 0.230 120.145 119.950 -0.058 0.000 2.234 439 F HA -0.036 4.491 4.527 0.000 0.000 0.299 439 F C 1.414 177.143 175.800 -0.118 0.000 1.087 439 F CA 1.162 59.035 58.000 -0.212 0.000 1.340 439 F CB -0.060 38.511 39.000 -0.715 0.000 1.031 439 F HN -0.007 nan 8.300 nan 0.000 0.500 440 L N -0.753 120.387 121.223 -0.140 0.000 2.083 440 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 440 L C 2.495 179.194 176.870 -0.286 0.000 1.083 440 L CA 1.174 55.859 54.840 -0.257 0.000 0.752 440 L CB -0.988 40.920 42.059 -0.251 0.000 0.899 440 L HN 0.193 nan 8.230 nan 0.000 0.433 441 H N -0.791 118.221 119.070 -0.096 0.000 2.462 441 H HA -0.026 4.530 4.556 -0.000 0.000 0.292 441 H C 2.298 177.549 175.328 -0.128 0.000 1.049 441 H CA 1.081 57.077 56.048 -0.087 0.000 1.334 441 H CB 0.018 29.754 29.762 -0.042 0.000 1.404 441 H HN 0.389 nan 8.280 nan 0.000 0.544 442 M N 0.355 119.916 119.600 -0.065 0.000 2.132 442 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 442 M C 1.986 178.259 176.300 -0.045 0.000 1.065 442 M CA 1.418 56.654 55.300 -0.108 0.000 1.122 442 M CB -0.060 32.506 32.600 -0.057 0.000 1.365 442 M HN 0.051 nan 8.290 nan 0.000 0.411 443 K N -0.337 119.903 120.400 -0.266 0.000 2.362 443 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 443 K C 1.699 178.181 176.600 -0.197 0.000 1.046 443 K CA 0.656 56.729 56.287 -0.356 0.000 0.952 443 K CB 0.062 32.253 32.500 -0.516 0.000 0.753 443 K HN 0.190 nan 8.250 nan 0.000 0.466 444 V N 1.003 120.842 119.914 -0.124 0.000 2.575 444 V HA -0.099 4.021 4.120 -0.000 0.000 0.242 444 V C 1.678 177.744 176.094 -0.046 0.000 1.045 444 V CA 1.384 63.643 62.300 -0.069 0.000 1.065 444 V CB 0.012 31.821 31.823 -0.024 0.000 0.717 444 V HN 0.244 nan 8.190 nan 0.000 0.467 445 E N -0.941 119.230 120.200 -0.049 0.000 2.166 445 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 445 E C 0.611 177.165 176.600 -0.076 0.000 0.967 445 E CA 0.342 56.706 56.400 -0.060 0.000 0.840 445 E CB 0.165 29.820 29.700 -0.076 0.000 0.795 445 E HN 0.468 nan 8.360 nan 0.000 0.470 446 C N 4.161 123.405 119.300 -0.093 0.000 2.435 446 C HA 0.320 4.780 4.460 -0.000 0.000 0.375 446 C C -1.836 173.265 174.990 0.184 0.000 1.281 446 C CA -1.806 57.172 59.018 -0.067 0.000 1.963 446 C CB 0.215 27.707 27.740 -0.413 0.000 2.490 446 C HN 0.244 nan 8.230 nan 0.000 0.557 447 P HA 0.133 nan 4.420 nan 0.000 0.272 447 P C 0.611 178.106 177.300 0.324 0.000 1.230 447 P CA 0.196 63.396 63.100 0.168 0.000 0.788 447 P CB 0.544 32.312 31.700 0.114 0.000 0.949 448 T N 0.560 115.223 114.554 0.181 0.000 2.720 448 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 448 T C 1.578 176.469 174.700 0.319 0.000 1.037 448 T CA 1.788 64.002 62.100 0.190 0.000 1.144 448 T CB -0.564 68.333 68.868 0.048 0.000 0.864 448 T HN 0.625 nan 8.240 nan 0.000 0.444 449 E N 1.591 121.920 120.200 0.216 0.000 2.333 449 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 449 E C 1.743 178.465 176.600 0.203 0.000 1.010 449 E CA 0.969 57.475 56.400 0.176 0.000 0.841 449 E CB -0.588 29.180 29.700 0.112 0.000 0.757 449 E HN 0.474 nan 8.360 nan 0.000 0.508 450 L N -0.156 121.243 121.223 0.293 0.000 2.592 450 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 450 L C 0.143 177.106 176.870 0.154 0.000 1.127 450 L CA -0.264 54.706 54.840 0.216 0.000 0.884 450 L CB 0.084 42.324 42.059 0.302 0.000 1.065 450 L HN -0.069 nan 8.230 nan 0.000 0.457 451 F N 0.858 120.953 119.950 0.243 0.000 2.371 451 F HA 0.371 4.898 4.527 0.000 0.000 0.363 451 F C -1.720 174.216 175.800 0.226 0.000 1.122 451 F CA -2.532 55.657 58.000 0.315 0.000 1.129 451 F CB 0.239 39.456 39.000 0.361 0.000 1.173 451 F HN -0.204 nan 8.300 nan 0.000 0.489 452 P HA 0.045 nan 4.420 nan 0.000 0.272 452 P C -1.742 175.723 177.300 0.274 0.000 1.254 452 P CA -0.802 62.422 63.100 0.207 0.000 0.795 452 P CB 0.268 32.034 31.700 0.110 0.000 1.022 453 P HA -0.106 nan 4.420 nan 0.000 0.213 453 P C 1.168 178.571 177.300 0.171 0.000 1.170 453 P CA 1.567 64.762 63.100 0.159 0.000 0.893 453 P CB -0.066 31.696 31.700 0.104 0.000 0.784 454 L N -2.063 119.255 121.223 0.159 0.000 2.156 454 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 454 L C 2.674 179.664 176.870 0.200 0.000 1.095 454 L CA 1.150 56.074 54.840 0.139 0.000 0.770 454 L CB -1.702 40.417 42.059 0.100 0.000 0.914 454 L HN -0.157 nan 8.230 nan 0.000 0.439 455 F N 0.172 120.196 119.950 0.123 0.000 2.091 455 F HA -0.274 4.252 4.527 -0.000 0.000 0.299 455 F C 2.295 178.260 175.800 0.274 0.000 1.103 455 F CA 1.689 59.799 58.000 0.183 0.000 1.228 455 F CB -0.359 38.757 39.000 0.195 0.000 0.984 455 F HN 0.033 nan 8.300 nan 0.000 0.477 456 L N -0.169 121.231 121.223 0.295 0.000 2.156 456 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 456 L C 2.271 179.202 176.870 0.101 0.000 1.095 456 L CA 1.543 56.535 54.840 0.254 0.000 0.770 456 L CB -0.482 41.781 42.059 0.340 0.000 0.914 456 L HN 0.110 nan 8.230 nan 0.000 0.439 457 E N -0.509 119.736 120.200 0.076 0.000 2.208 457 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 457 E C 1.956 178.515 176.600 -0.068 0.000 0.988 457 E CA 1.056 57.468 56.400 0.020 0.000 0.828 457 E CB -0.165 29.553 29.700 0.029 0.000 0.763 457 E HN 0.353 nan 8.360 nan 0.000 0.478 458 V N 0.169 120.001 119.914 -0.135 0.000 2.720 458 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 458 V C 1.285 176.994 176.094 -0.642 0.000 1.082 458 V CA 1.587 63.666 62.300 -0.367 0.000 1.101 458 V CB -0.503 31.049 31.823 -0.452 0.000 0.693 458 V HN 0.275 nan 8.190 nan 0.000 0.479 459 F N -1.653 118.030 119.950 -0.444 0.000 2.712 459 F HA 0.347 4.874 4.527 -0.000 0.000 0.297 459 F C 1.316 177.011 175.800 -0.176 0.000 1.114 459 F CA -0.408 57.340 58.000 -0.421 0.000 1.305 459 F CB 0.153 38.602 39.000 -0.917 0.000 1.086 459 F HN 0.047 nan 8.300 nan 0.000 0.599 460 E N 0.000 120.230 120.200 0.050 0.000 2.725 460 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 460 E CA 0.000 56.438 56.400 0.064 0.000 0.976 460 E CB 0.000 29.747 29.700 0.078 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440