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 3d57_1_B DATA FIRST_RESID 211 DATA SEQUENCE KPEPTDEEWE LIKTVTEAHV ATNAQGSHWK QKRKFLPEDI GQAPIXXAPE 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 0.000 176.538 176.600 -0.103 0.000 0.988 211 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 211 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 212 P HA 0.062 nan 4.420 nan 0.000 0.262 212 P C -0.725 176.356 177.300 -0.364 0.000 1.199 212 P CA 0.093 62.991 63.100 -0.338 0.000 0.763 212 P CB 0.738 32.099 31.700 -0.566 0.000 0.790 213 E N 4.517 124.588 120.200 -0.215 0.000 2.254 213 E HA 0.334 4.683 4.350 -0.001 0.000 0.261 213 E C -2.179 174.335 176.600 -0.144 0.000 1.051 213 E CA -2.088 54.263 56.400 -0.083 0.000 0.902 213 E CB 0.238 29.982 29.700 0.073 0.000 1.168 213 E HN 0.440 nan 8.360 nan 0.000 0.423 214 P HA -0.035 nan 4.420 nan 0.000 0.271 214 P C -0.016 177.147 177.300 -0.229 0.000 1.216 214 P CA 0.051 62.940 63.100 -0.352 0.000 0.771 214 P CB 0.337 31.422 31.700 -1.025 0.000 0.864 215 T N -0.814 113.696 114.554 -0.075 0.000 2.828 215 T HA 0.086 4.435 4.350 -0.001 0.000 0.290 215 T C 1.115 175.898 174.700 0.138 0.000 1.019 215 T CA -0.428 61.702 62.100 0.050 0.000 1.031 215 T CB 0.332 69.229 68.868 0.049 0.000 1.001 215 T HN 0.307 nan 8.240 nan 0.000 0.531 216 D N 0.451 120.983 120.400 0.219 0.000 2.149 216 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 216 D C 1.714 178.128 176.300 0.191 0.000 1.001 216 D CA 1.728 55.887 54.000 0.265 0.000 0.849 216 D CB -0.118 40.767 40.800 0.142 0.000 0.939 216 D HN 0.874 nan 8.370 nan 0.000 0.449 217 E N 0.700 120.960 120.200 0.100 0.000 2.110 217 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 217 E C 1.813 178.433 176.600 0.033 0.000 0.988 217 E CA 0.921 57.354 56.400 0.055 0.000 0.804 217 E CB 0.150 29.865 29.700 0.026 0.000 0.745 217 E HN 0.334 nan 8.360 nan 0.000 0.458 218 E N -0.734 119.463 120.200 -0.004 0.000 2.208 218 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 218 E C 1.654 178.208 176.600 -0.078 0.000 0.988 218 E CA 0.722 57.071 56.400 -0.084 0.000 0.828 218 E CB -0.134 29.475 29.700 -0.152 0.000 0.763 218 E HN 0.452 nan 8.360 nan 0.000 0.478 219 W N 1.760 123.059 121.300 -0.002 0.000 2.402 219 W HA -0.111 4.550 4.660 0.001 0.000 0.286 219 W C 2.101 178.606 176.519 -0.024 0.000 1.221 219 W CA 0.602 57.936 57.345 -0.018 0.000 1.257 219 W CB 0.134 29.577 29.460 -0.028 0.000 1.120 219 W HN 0.098 nan 8.180 nan 0.000 0.551 220 E N 0.001 120.322 120.200 0.200 0.000 2.031 220 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 220 E C 2.036 178.675 176.600 0.064 0.000 0.994 220 E CA 1.400 57.865 56.400 0.107 0.000 0.800 220 E CB -0.656 29.082 29.700 0.064 0.000 0.752 220 E HN 0.110 nan 8.360 nan 0.000 0.447 221 L N 1.421 122.659 121.223 0.025 0.000 2.042 221 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 221 L C 2.076 178.966 176.870 0.034 0.000 1.076 221 L CA 1.555 56.393 54.840 -0.004 0.000 0.749 221 L CB -0.305 41.707 42.059 -0.079 0.000 0.893 221 L HN 0.154 nan 8.230 nan 0.000 0.432 222 I N -0.648 119.932 120.570 0.018 0.000 2.226 222 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 222 I C 2.549 178.686 176.117 0.033 0.000 1.100 222 I CA 1.622 62.911 61.300 -0.018 0.000 1.374 222 I CB -0.411 37.539 38.000 -0.084 0.000 1.057 222 I HN 0.327 nan 8.210 nan 0.000 0.413 223 K N 0.551 121.005 120.400 0.090 0.000 2.097 223 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 223 K C 2.050 178.683 176.600 0.054 0.000 1.050 223 K CA 1.737 58.072 56.287 0.080 0.000 0.938 223 K CB -0.004 32.547 32.500 0.085 0.000 0.718 223 K HN 0.208 nan 8.250 nan 0.000 0.442 224 T N 0.858 115.440 114.554 0.047 0.000 2.674 224 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 224 T C 1.858 176.582 174.700 0.041 0.000 1.039 224 T CA 1.715 63.834 62.100 0.032 0.000 1.150 224 T CB -0.261 68.618 68.868 0.018 0.000 0.864 224 T HN 0.278 nan 8.240 nan 0.000 0.427 225 V N 0.324 120.278 119.914 0.067 0.000 2.358 225 V HA -0.125 3.994 4.120 -0.001 0.000 0.246 225 V C 2.401 178.582 176.094 0.146 0.000 1.047 225 V CA 1.958 64.313 62.300 0.092 0.000 1.035 225 V CB -1.781 30.105 31.823 0.105 0.000 0.658 225 V HN 0.362 nan 8.190 nan 0.000 0.452 226 T N 0.812 115.414 114.554 0.081 0.000 2.684 226 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 226 T C 1.834 176.607 174.700 0.122 0.000 1.036 226 T CA 2.339 64.495 62.100 0.093 0.000 1.148 226 T CB -0.403 68.490 68.868 0.043 0.000 0.863 226 T HN 0.715 nan 8.240 nan 0.000 0.436 227 E N 1.002 121.253 120.200 0.085 0.000 2.106 227 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 227 E C 2.547 179.194 176.600 0.078 0.000 0.984 227 E CA 0.857 57.295 56.400 0.063 0.000 0.806 227 E CB -0.210 29.514 29.700 0.040 0.000 0.750 227 E HN 0.483 nan 8.360 nan 0.000 0.458 228 A N 1.201 124.090 122.820 0.114 0.000 1.902 228 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 228 A C 1.990 179.768 177.584 0.324 0.000 1.181 228 A CA 1.922 54.046 52.037 0.146 0.000 0.623 228 A CB -0.660 18.349 19.000 0.015 0.000 0.818 228 A HN 0.297 nan 8.150 nan 0.000 0.443 229 H N -0.141 119.096 119.070 0.278 0.000 2.299 229 H HA -0.055 4.501 4.556 -0.001 0.000 0.302 229 H C 1.805 177.135 175.328 0.003 0.000 1.078 229 H CA 2.067 58.165 56.048 0.084 0.000 1.323 229 H CB -0.478 29.254 29.762 -0.050 0.000 1.381 229 H HN 0.087 nan 8.280 nan 0.000 0.498 230 V N 0.827 120.634 119.914 -0.179 0.000 2.490 230 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 230 V C 2.644 178.652 176.094 -0.143 0.000 1.061 230 V CA 1.611 63.775 62.300 -0.227 0.000 1.064 230 V CB -1.201 30.581 31.823 -0.069 0.000 0.670 230 V HN 0.692 nan 8.190 nan 0.000 0.461 231 A N 0.140 122.924 122.820 -0.060 0.000 2.119 231 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 231 A C 2.122 179.680 177.584 -0.043 0.000 1.153 231 A CA 1.757 53.773 52.037 -0.034 0.000 0.692 231 A CB -0.408 18.592 19.000 0.001 0.000 0.799 231 A HN 0.628 nan 8.150 nan 0.000 0.458 232 T N -4.022 110.496 114.554 -0.059 0.000 3.145 232 T HA 0.227 4.577 4.350 -0.001 0.000 0.281 232 T C -0.010 174.611 174.700 -0.133 0.000 1.003 232 T CA -0.318 61.750 62.100 -0.053 0.000 0.901 232 T CB -0.668 68.220 68.868 0.033 0.000 1.112 232 T HN 0.344 nan 8.240 nan 0.000 0.535 233 N N 0.834 119.393 118.700 -0.234 0.000 2.485 233 N HA 0.517 5.257 4.740 -0.001 0.000 0.243 233 N C 1.200 176.608 175.510 -0.171 0.000 0.987 233 N CA -0.253 52.628 53.050 -0.283 0.000 0.940 233 N CB 0.992 39.151 38.487 -0.546 0.000 1.122 233 N HN 0.300 nan 8.380 nan 0.000 0.509 234 A N 3.141 125.887 122.820 -0.124 0.000 2.259 234 A HA -0.166 4.154 4.320 -0.001 0.000 0.212 234 A C 1.469 179.021 177.584 -0.054 0.000 1.178 234 A CA 0.717 52.706 52.037 -0.080 0.000 0.734 234 A CB -0.304 18.657 19.000 -0.066 0.000 0.774 234 A HN 0.889 nan 8.150 nan 0.000 0.481 235 Q N -0.840 118.921 119.800 -0.066 0.000 2.225 235 Q HA 0.260 4.600 4.340 -0.001 0.000 0.222 235 Q C 0.890 176.930 176.000 0.067 0.000 0.887 235 Q CA 0.326 56.154 55.803 0.041 0.000 0.958 235 Q CB -0.373 28.336 28.738 -0.049 0.000 1.058 235 Q HN 0.286 nan 8.270 nan 0.000 0.459 236 G N 0.099 108.879 108.800 -0.032 0.000 3.210 236 G HA2 0.029 3.989 3.960 -0.001 0.000 0.220 236 G HA3 0.029 3.989 3.960 -0.001 0.000 0.220 236 G C 0.225 175.023 174.900 -0.170 0.000 1.200 236 G CA -0.296 44.760 45.100 -0.073 0.000 0.834 236 G HN 0.271 nan 8.290 nan 0.000 0.524 237 S N 1.270 116.860 115.700 -0.184 0.000 2.740 237 S HA 0.221 4.691 4.470 -0.001 0.000 0.244 237 S C -0.224 174.162 174.600 -0.356 0.000 1.101 237 S CA -0.562 57.415 58.200 -0.371 0.000 1.123 237 S CB -0.008 63.101 63.200 -0.152 0.000 1.012 237 S HN 0.559 nan 8.310 nan 0.000 0.491 238 H N 0.354 119.454 119.070 0.050 0.000 2.750 238 H HA -0.151 4.404 4.556 -0.001 0.000 0.327 238 H C 1.178 176.435 175.328 -0.119 0.000 1.199 238 H CA 0.935 56.947 56.048 -0.059 0.000 1.149 238 H CB -2.248 27.461 29.762 -0.087 0.000 1.543 238 H HN 0.802 nan 8.280 nan 0.000 0.427 239 W N 1.352 122.677 121.300 0.041 0.000 2.290 239 W HA -0.251 4.409 4.660 -0.001 0.000 0.311 239 W C 1.309 177.837 176.519 0.015 0.000 1.238 239 W CA 1.313 58.663 57.345 0.008 0.000 1.255 239 W CB -0.761 28.687 29.460 -0.020 0.000 1.145 239 W HN 0.115 nan 8.180 nan 0.000 0.506 240 K N 0.754 120.521 120.400 -1.055 0.000 2.218 240 K HA -0.215 4.105 4.320 -0.001 0.000 0.205 240 K C 2.147 178.549 176.600 -0.329 0.000 1.046 240 K CA 1.955 57.698 56.287 -0.907 0.000 0.933 240 K CB -0.379 31.489 32.500 -1.053 0.000 0.728 240 K HN 0.498 nan 8.250 nan 0.000 0.454 241 Q N -0.210 119.468 119.800 -0.205 0.000 2.378 241 Q HA 0.005 4.344 4.340 -0.001 0.000 0.229 241 Q C 1.823 177.821 176.000 -0.004 0.000 0.882 241 Q CA 0.255 56.012 55.803 -0.076 0.000 0.936 241 Q CB 0.484 29.184 28.738 -0.064 0.000 1.092 241 Q HN 0.107 nan 8.270 nan 0.000 0.535 242 K N 1.063 121.474 120.400 0.020 0.000 2.211 242 K HA 0.002 4.322 4.320 -0.001 0.000 0.201 242 K C 0.621 177.254 176.600 0.055 0.000 1.052 242 K CA -0.113 56.205 56.287 0.051 0.000 0.973 242 K CB 0.129 32.671 32.500 0.069 0.000 0.766 242 K HN 0.069 nan 8.250 nan 0.000 0.466 243 R N 1.300 121.836 120.500 0.060 0.000 2.817 243 R HA -0.004 4.335 4.340 -0.001 0.000 0.264 243 R C -0.938 175.370 176.300 0.012 0.000 1.009 243 R CA 0.172 56.290 56.100 0.029 0.000 1.133 243 R CB 0.168 30.467 30.300 -0.001 0.000 1.013 243 R HN -0.228 nan 8.270 nan 0.000 0.453 244 K N 1.532 121.920 120.400 -0.020 0.000 2.427 244 K HA 0.345 4.664 4.320 -0.001 0.000 0.252 244 K C -1.477 175.120 176.600 -0.005 0.000 0.931 244 K CA -0.638 55.683 56.287 0.058 0.000 0.793 244 K CB 1.269 33.809 32.500 0.068 0.000 1.211 244 K HN 0.409 nan 8.250 nan 0.000 0.426 245 F N 2.776 122.760 119.950 0.057 0.000 2.427 245 F HA 0.253 4.779 4.527 -0.001 0.000 0.352 245 F C 0.545 176.370 175.800 0.042 0.000 1.100 245 F CA -0.745 57.290 58.000 0.059 0.000 1.191 245 F CB 0.510 39.541 39.000 0.051 0.000 1.128 245 F HN 0.265 nan 8.300 nan 0.000 0.533 246 L N 7.274 128.591 121.223 0.157 0.000 2.462 246 L HA 0.297 4.636 4.340 -0.001 0.000 0.272 246 L C -2.259 174.654 176.870 0.073 0.000 1.166 246 L CA -1.642 53.241 54.840 0.070 0.000 0.880 246 L CB -0.293 41.770 42.059 0.006 0.000 1.142 246 L HN 0.321 nan 8.230 nan 0.000 0.473 247 P HA -0.081 nan 4.420 nan 0.000 0.261 247 P C 0.370 177.667 177.300 -0.006 0.000 1.173 247 P CA 0.314 63.422 63.100 0.013 0.000 0.760 247 P CB 0.398 32.084 31.700 -0.022 0.000 0.783 248 E N 2.721 122.930 120.200 0.014 0.000 2.209 248 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 248 E C 0.641 177.235 176.600 -0.010 0.000 0.993 248 E CA 1.154 57.561 56.400 0.011 0.000 0.819 248 E CB -0.021 29.685 29.700 0.010 0.000 0.745 248 E HN 0.424 nan 8.360 nan 0.000 0.477 249 D N 0.393 120.780 120.400 -0.022 0.000 2.178 249 D HA -0.091 4.549 4.640 -0.001 0.000 0.201 249 D C 0.720 176.990 176.300 -0.049 0.000 0.980 249 D CA 0.761 54.744 54.000 -0.029 0.000 0.842 249 D CB 0.073 40.857 40.800 -0.026 0.000 0.948 249 D HN 0.294 nan 8.370 nan 0.000 0.472 250 I N 0.361 120.877 120.570 -0.090 0.000 2.371 250 I HA 0.169 4.339 4.170 -0.001 0.000 0.290 250 I C 1.369 177.433 176.117 -0.090 0.000 1.028 250 I CA -0.095 61.119 61.300 -0.142 0.000 1.345 250 I CB 1.325 39.127 38.000 -0.330 0.000 1.407 250 I HN 0.037 nan 8.210 nan 0.000 0.501 251 G N 3.932 112.701 108.800 -0.050 0.000 2.198 251 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 251 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 251 G C 0.202 175.113 174.900 0.019 0.000 1.025 251 G CA -0.295 44.811 45.100 0.010 0.000 0.769 251 G HN 0.567 nan 8.290 nan 0.000 0.507 252 Q N -0.103 119.698 119.800 0.003 0.000 2.306 252 Q HA 0.658 4.998 4.340 -0.001 0.000 0.241 252 Q C 0.914 176.916 176.000 0.003 0.000 0.948 252 Q CA 0.280 56.085 55.803 0.004 0.000 0.886 252 Q CB 1.119 29.856 28.738 -0.002 0.000 1.227 252 Q HN 1.115 nan 8.270 nan 0.000 0.457 253 A N 4.723 127.543 122.820 -0.000 0.000 2.600 253 A HA -0.006 4.314 4.320 -0.001 0.000 0.244 253 A C -1.386 176.196 177.584 -0.003 0.000 1.016 253 A CA -0.339 51.696 52.037 -0.004 0.000 0.778 253 A CB -0.349 18.645 19.000 -0.008 0.000 0.920 253 A HN 0.557 nan 8.150 nan 0.000 0.513 254 P HA 0.167 nan 4.420 nan 0.000 0.256 254 P C 0.529 177.826 177.300 -0.006 0.000 1.335 254 P CA -0.176 62.922 63.100 -0.004 0.000 0.808 254 P CB -0.602 31.096 31.700 -0.003 0.000 1.305 259 P HA 0.405 nan 4.420 nan 0.000 0.267 259 P C 0.228 177.517 177.300 -0.019 0.000 1.200 259 P CA 0.963 64.054 63.100 -0.015 0.000 0.772 259 P CB 0.285 31.978 31.700 -0.012 0.000 0.855 260 E N -0.391 119.797 120.200 -0.019 0.000 3.975 260 E HA -0.247 4.103 4.350 -0.001 0.000 0.342 260 E C 0.885 177.462 176.600 -0.039 0.000 0.677 260 E CA 0.672 57.058 56.400 -0.024 0.000 1.238 260 E CB -2.339 27.349 29.700 -0.020 0.000 1.665 260 E HN 0.853 nan 8.360 nan 0.000 0.429 261 G N 0.202 108.978 108.800 -0.039 0.000 2.632 261 G HA2 0.071 4.030 3.960 -0.001 0.000 0.224 261 G HA3 0.071 4.030 3.960 -0.001 0.000 0.224 261 G C 0.430 175.296 174.900 -0.057 0.000 1.341 261 G CA 0.082 45.152 45.100 -0.050 0.000 0.880 261 G HN 1.198 nan 8.290 nan 0.000 0.566 262 G N 0.393 109.151 108.800 -0.069 0.000 2.138 262 G HA2 0.498 4.457 3.960 -0.001 0.000 0.263 262 G HA3 0.498 4.457 3.960 -0.001 0.000 0.263 262 G C 0.186 175.042 174.900 -0.072 0.000 1.103 262 G CA 1.041 46.102 45.100 -0.065 0.000 1.014 262 G HN 0.982 nan 8.290 nan 0.000 0.418 263 K N 2.231 122.603 120.400 -0.047 0.000 2.213 263 K HA 0.476 4.796 4.320 -0.001 0.000 0.270 263 K C -0.184 176.399 176.600 -0.029 0.000 1.002 263 K CA -1.038 55.223 56.287 -0.043 0.000 0.868 263 K CB 1.838 34.319 32.500 -0.031 0.000 1.093 263 K HN 0.129 nan 8.250 nan 0.000 0.454 264 V N 2.979 122.870 119.914 -0.040 0.000 2.509 264 V HA -0.088 4.032 4.120 -0.001 0.000 0.297 264 V C 0.390 176.484 176.094 -0.001 0.000 1.014 264 V CA 0.092 62.379 62.300 -0.021 0.000 1.127 264 V CB 0.075 31.841 31.823 -0.094 0.000 0.925 264 V HN 0.790 nan 8.190 nan 0.000 0.480 265 D N 5.036 125.469 120.400 0.054 0.000 2.348 265 D HA 0.083 4.723 4.640 -0.001 0.000 0.259 265 D C 1.109 177.470 176.300 0.101 0.000 1.296 265 D CA 0.057 54.094 54.000 0.061 0.000 0.931 265 D CB 0.825 41.667 40.800 0.069 0.000 1.067 265 D HN 0.501 nan 8.370 nan 0.000 0.503 266 L N 2.855 124.115 121.223 0.061 0.000 2.081 266 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 266 L C 2.389 179.352 176.870 0.156 0.000 1.080 266 L CA 0.908 55.807 54.840 0.097 0.000 0.754 266 L CB -0.327 41.759 42.059 0.044 0.000 0.893 266 L HN 0.466 nan 8.230 nan 0.000 0.433 267 E N 0.559 120.817 120.200 0.097 0.000 2.023 267 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 267 E C 2.238 178.883 176.600 0.075 0.000 1.003 267 E CA 1.677 58.125 56.400 0.080 0.000 0.809 267 E CB -0.040 29.677 29.700 0.029 0.000 0.755 267 E HN 0.449 nan 8.360 nan 0.000 0.449 268 A N 0.839 123.673 122.820 0.023 0.000 1.865 268 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 268 A C 2.147 179.713 177.584 -0.031 0.000 1.191 268 A CA 1.621 53.601 52.037 -0.095 0.000 0.623 268 A CB -1.127 17.892 19.000 0.032 0.000 0.826 268 A HN 0.405 nan 8.150 nan 0.000 0.444 269 F N 1.069 121.061 119.950 0.071 0.000 2.115 269 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 269 F C 2.726 178.552 175.800 0.044 0.000 1.092 269 F CA 1.871 59.960 58.000 0.148 0.000 1.245 269 F CB -0.524 38.513 39.000 0.061 0.000 0.995 269 F HN 0.241 nan 8.300 nan 0.000 0.481 270 S N -0.903 114.864 115.700 0.111 0.000 2.374 270 S HA -0.298 4.171 4.470 -0.001 0.000 0.227 270 S C 1.933 176.455 174.600 -0.131 0.000 1.037 270 S CA 1.936 60.134 58.200 -0.004 0.000 1.024 270 S CB -0.562 62.685 63.200 0.079 0.000 0.861 270 S HN 0.638 nan 8.310 nan 0.000 0.456 271 H N -0.392 118.504 119.070 -0.290 0.000 2.389 271 H HA 0.104 4.659 4.556 -0.001 0.000 0.299 271 H C 1.725 176.846 175.328 -0.344 0.000 1.081 271 H CA 1.814 57.654 56.048 -0.346 0.000 1.345 271 H CB -0.435 29.051 29.762 -0.461 0.000 1.393 271 H HN 0.510 nan 8.280 nan 0.000 0.520 272 F N -0.106 119.782 119.950 -0.103 0.000 2.128 272 F HA -0.180 4.347 4.527 -0.001 0.000 0.295 272 F C 2.699 178.277 175.800 -0.370 0.000 1.100 272 F CA 1.225 59.094 58.000 -0.219 0.000 1.260 272 F CB -0.439 38.413 39.000 -0.247 0.000 1.009 272 F HN 0.216 nan 8.300 nan 0.000 0.476 273 T N -1.854 112.475 114.554 -0.374 0.000 2.962 273 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 273 T C 1.581 176.121 174.700 -0.266 0.000 1.088 273 T CA 0.859 62.667 62.100 -0.486 0.000 1.127 273 T CB -0.397 68.084 68.868 -0.645 0.000 0.883 273 T HN 0.206 nan 8.240 nan 0.000 0.493 274 K N 1.068 121.345 120.400 -0.205 0.000 2.439 274 K HA 0.178 4.497 4.320 -0.001 0.000 0.197 274 K C 1.520 178.052 176.600 -0.113 0.000 1.041 274 K CA 0.969 57.166 56.287 -0.149 0.000 0.970 274 K CB -0.203 32.190 32.500 -0.178 0.000 0.773 274 K HN 0.716 nan 8.250 nan 0.000 0.479 275 I N -3.294 117.211 120.570 -0.108 0.000 3.994 275 I HA 0.202 4.372 4.170 -0.001 0.000 0.323 275 I C 0.981 177.048 176.117 -0.082 0.000 1.501 275 I CA -0.236 61.020 61.300 -0.074 0.000 1.112 275 I CB 0.261 38.233 38.000 -0.046 0.000 1.254 275 I HN -0.108 nan 8.210 nan 0.000 0.495 276 I N 1.078 121.570 120.570 -0.130 0.000 2.852 276 I HA -0.096 4.073 4.170 -0.001 0.000 0.264 276 I C 2.050 178.115 176.117 -0.087 0.000 1.179 276 I CA 1.128 62.335 61.300 -0.155 0.000 1.480 276 I CB 0.354 38.148 38.000 -0.343 0.000 1.111 276 I HN 0.229 nan 8.210 nan 0.000 0.441 277 T N 2.048 116.569 114.554 -0.055 0.000 2.708 277 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 277 T C -0.630 174.062 174.700 -0.014 0.000 1.037 277 T CA 1.508 63.604 62.100 -0.006 0.000 1.146 277 T CB -1.276 67.598 68.868 0.011 0.000 0.865 277 T HN 0.290 nan 8.240 nan 0.000 0.435 278 P HA 0.033 nan 4.420 nan 0.000 0.218 278 P C 1.442 178.721 177.300 -0.036 0.000 1.149 278 P CA 1.077 64.160 63.100 -0.028 0.000 0.817 278 P CB -0.165 31.515 31.700 -0.033 0.000 0.785 279 A N -0.744 122.048 122.820 -0.047 0.000 1.898 279 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 279 A C 2.174 179.727 177.584 -0.052 0.000 1.181 279 A CA 1.292 53.294 52.037 -0.059 0.000 0.620 279 A CB -1.509 17.449 19.000 -0.070 0.000 0.819 279 A HN 0.099 nan 8.150 nan 0.000 0.442 280 I N -0.624 119.926 120.570 -0.034 0.000 2.252 280 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 280 I C 2.560 178.664 176.117 -0.022 0.000 1.102 280 I CA 1.675 62.961 61.300 -0.024 0.000 1.385 280 I CB -0.653 37.357 38.000 0.017 0.000 1.064 280 I HN 0.229 nan 8.210 nan 0.000 0.414 281 T N 0.514 115.060 114.554 -0.012 0.000 2.746 281 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 281 T C 1.989 176.682 174.700 -0.011 0.000 1.039 281 T CA 1.323 63.419 62.100 -0.007 0.000 1.142 281 T CB -0.238 68.628 68.868 -0.003 0.000 0.866 281 T HN 0.291 nan 8.240 nan 0.000 0.444 282 R N 0.341 120.829 120.500 -0.020 0.000 2.193 282 R HA -0.002 4.338 4.340 -0.001 0.000 0.229 282 R C 2.340 178.642 176.300 0.004 0.000 1.110 282 R CA 0.657 56.748 56.100 -0.015 0.000 0.988 282 R CB -0.389 29.888 30.300 -0.039 0.000 0.871 282 R HN 0.259 nan 8.270 nan 0.000 0.458 283 V N 0.029 119.932 119.914 -0.018 0.000 2.548 283 V HA -0.158 3.961 4.120 -0.001 0.000 0.249 283 V C 2.158 178.254 176.094 0.004 0.000 1.055 283 V CA 1.279 63.575 62.300 -0.007 0.000 1.065 283 V CB -0.057 31.729 31.823 -0.061 0.000 0.681 283 V HN 0.103 nan 8.190 nan 0.000 0.462 284 V N 0.212 120.111 119.914 -0.025 0.000 2.358 284 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 284 V C 2.276 178.341 176.094 -0.049 0.000 1.047 284 V CA 2.017 64.288 62.300 -0.047 0.000 1.035 284 V CB -0.659 31.157 31.823 -0.011 0.000 0.658 284 V HN 0.533 nan 8.190 nan 0.000 0.452 285 D N -0.218 120.177 120.400 -0.007 0.000 2.117 285 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 285 D C 1.890 178.183 176.300 -0.011 0.000 0.987 285 D CA 1.313 55.310 54.000 -0.004 0.000 0.829 285 D CB -0.368 40.441 40.800 0.014 0.000 0.961 285 D HN 0.442 nan 8.370 nan 0.000 0.460 286 F N 1.962 121.838 119.950 -0.122 0.000 2.069 286 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 286 F C 2.232 177.903 175.800 -0.215 0.000 1.113 286 F CA 1.820 59.738 58.000 -0.137 0.000 1.214 286 F CB -0.535 38.386 39.000 -0.132 0.000 0.978 286 F HN -0.045 nan 8.300 nan 0.000 0.474 287 A N 0.474 122.989 122.820 -0.508 0.000 1.902 287 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 287 A C 2.128 179.351 177.584 -0.602 0.000 1.181 287 A CA 1.624 53.097 52.037 -0.939 0.000 0.623 287 A CB -0.647 17.472 19.000 -1.469 0.000 0.818 287 A HN 0.321 nan 8.150 nan 0.000 0.443 288 K N 0.287 120.523 120.400 -0.273 0.000 2.442 288 K HA -0.055 4.264 4.320 -0.001 0.000 0.198 288 K C 1.181 177.749 176.600 -0.053 0.000 1.044 288 K CA 1.045 57.323 56.287 -0.014 0.000 0.948 288 K CB -0.198 32.314 32.500 0.020 0.000 0.762 288 K HN 0.554 nan 8.250 nan 0.000 0.472 289 K N 0.386 120.692 120.400 -0.157 0.000 2.404 289 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 289 K C 0.160 176.669 176.600 -0.151 0.000 1.023 289 K CA 0.015 56.226 56.287 -0.128 0.000 1.094 289 K CB 0.304 32.734 32.500 -0.117 0.000 0.841 289 K HN 0.008 nan 8.250 nan 0.000 0.523 290 L N 1.475 122.587 121.223 -0.184 0.000 2.280 290 L HA 0.224 4.563 4.340 -0.001 0.000 0.287 290 L C -1.926 174.915 176.870 -0.048 0.000 1.023 290 L CA -2.131 52.629 54.840 -0.134 0.000 0.819 290 L CB 1.354 43.298 42.059 -0.191 0.000 1.212 290 L HN -0.214 nan 8.230 nan 0.000 0.420 291 P HA -0.189 nan 4.420 nan 0.000 0.214 291 P C 1.699 178.927 177.300 -0.120 0.000 1.163 291 P CA 1.668 64.728 63.100 -0.066 0.000 0.889 291 P CB 0.205 31.865 31.700 -0.067 0.000 0.790 292 M N -2.699 116.754 119.600 -0.245 0.000 2.082 292 M HA -0.196 4.284 4.480 -0.001 0.000 0.258 292 M C 2.106 178.149 176.300 -0.428 0.000 1.069 292 M CA 1.893 56.825 55.300 -0.614 0.000 1.102 292 M CB -1.082 30.821 32.600 -1.162 0.000 1.336 292 M HN -0.108 nan 8.290 nan 0.000 0.404 293 F N 0.433 120.194 119.950 -0.316 0.000 2.171 293 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 293 F C 2.194 177.937 175.800 -0.094 0.000 1.090 293 F CA 1.276 59.182 58.000 -0.158 0.000 1.293 293 F CB -0.267 38.648 39.000 -0.142 0.000 1.013 293 F HN 0.112 nan 8.300 nan 0.000 0.486 294 C N 0.728 120.020 119.300 -0.012 0.000 2.491 294 C HA -0.064 4.395 4.460 -0.001 0.000 0.277 294 C C 2.255 177.180 174.990 -0.107 0.000 1.455 294 C CA 0.786 59.767 59.018 -0.062 0.000 1.758 294 C CB -1.597 26.148 27.740 0.009 0.000 1.745 294 C HN 0.498 nan 8.230 nan 0.000 0.558 295 E N 0.112 120.252 120.200 -0.101 0.000 2.447 295 E HA 0.119 4.468 4.350 -0.001 0.000 0.195 295 E C 0.251 176.825 176.600 -0.044 0.000 1.028 295 E CA 0.057 56.434 56.400 -0.039 0.000 0.876 295 E CB 0.170 29.891 29.700 0.036 0.000 0.885 295 E HN 0.613 nan 8.360 nan 0.000 0.500 296 L N 2.078 123.225 121.223 -0.126 0.000 2.436 296 L HA 0.219 4.559 4.340 -0.001 0.000 0.265 296 L C -2.125 174.646 176.870 -0.165 0.000 1.168 296 L CA -2.143 52.616 54.840 -0.135 0.000 0.815 296 L CB 0.088 42.015 42.059 -0.219 0.000 1.109 296 L HN -0.224 nan 8.230 nan 0.000 0.462 297 P HA -0.054 nan 4.420 nan 0.000 0.268 297 P C 0.371 177.601 177.300 -0.117 0.000 1.208 297 P CA -0.243 62.803 63.100 -0.091 0.000 0.777 297 P CB 0.540 32.204 31.700 -0.060 0.000 0.875 298 C N 2.549 121.797 119.300 -0.087 0.000 2.403 298 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 298 C C 2.306 177.259 174.990 -0.061 0.000 1.248 298 C CA 1.278 60.251 59.018 -0.075 0.000 1.762 298 C CB -1.524 26.191 27.740 -0.043 0.000 2.014 298 C HN 0.567 nan 8.230 nan 0.000 0.486 299 E N 0.505 120.676 120.200 -0.048 0.000 2.051 299 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 299 E C 1.698 178.277 176.600 -0.035 0.000 0.991 299 E CA 1.694 58.075 56.400 -0.033 0.000 0.799 299 E CB -0.471 29.213 29.700 -0.026 0.000 0.748 299 E HN 0.703 nan 8.360 nan 0.000 0.449 300 D N 0.772 121.140 120.400 -0.054 0.000 2.117 300 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 300 D C 2.045 178.312 176.300 -0.054 0.000 0.982 300 D CA 0.759 54.731 54.000 -0.047 0.000 0.828 300 D CB -0.285 40.481 40.800 -0.056 0.000 0.967 300 D HN 0.188 nan 8.370 nan 0.000 0.464 301 Q N 0.044 119.750 119.800 -0.157 0.000 2.077 301 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 301 Q C 2.411 178.481 176.000 0.118 0.000 0.989 301 Q CA 1.011 56.699 55.803 -0.191 0.000 0.853 301 Q CB -0.145 28.386 28.738 -0.345 0.000 0.907 301 Q HN 0.377 nan 8.270 nan 0.000 0.418 302 I N 0.276 120.874 120.570 0.047 0.000 2.142 302 I HA -0.300 3.870 4.170 -0.001 0.000 0.240 302 I C 2.266 178.405 176.117 0.038 0.000 1.078 302 I CA 1.078 62.408 61.300 0.050 0.000 1.343 302 I CB -0.292 37.716 38.000 0.014 0.000 1.046 302 I HN 0.204 nan 8.210 nan 0.000 0.405 303 I N 0.614 121.198 120.570 0.022 0.000 2.151 303 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 303 I C 2.489 178.624 176.117 0.029 0.000 1.080 303 I CA 1.650 62.957 61.300 0.012 0.000 1.339 303 I CB -0.353 37.652 38.000 0.009 0.000 1.039 303 I HN 0.232 nan 8.210 nan 0.000 0.409 304 L N -0.039 121.233 121.223 0.082 0.000 2.046 304 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 304 L C 2.543 179.463 176.870 0.083 0.000 1.077 304 L CA 1.297 56.208 54.840 0.118 0.000 0.747 304 L CB -0.523 41.688 42.059 0.252 0.000 0.896 304 L HN 0.303 nan 8.230 nan 0.000 0.432 305 L N -0.315 120.970 121.223 0.102 0.000 2.056 305 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 305 L C 2.622 179.455 176.870 -0.062 0.000 1.078 305 L CA 1.397 56.248 54.840 0.018 0.000 0.749 305 L CB -0.357 41.734 42.059 0.053 0.000 0.901 305 L HN 0.212 nan 8.230 nan 0.000 0.433 306 K N -0.274 120.083 120.400 -0.071 0.000 2.097 306 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 306 K C 2.067 178.561 176.600 -0.176 0.000 1.050 306 K CA 1.169 57.362 56.287 -0.157 0.000 0.938 306 K CB -0.340 32.079 32.500 -0.135 0.000 0.718 306 K HN 0.368 nan 8.250 nan 0.000 0.442 307 G N 0.777 109.517 108.800 -0.098 0.000 2.421 307 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 307 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 307 G C 1.661 176.507 174.900 -0.090 0.000 1.143 307 G CA 0.988 46.038 45.100 -0.083 0.000 0.784 307 G HN 0.525 nan 8.290 nan 0.000 0.541 308 C N -2.042 117.206 119.300 -0.086 0.000 2.912 308 C HA 0.329 4.789 4.460 -0.001 0.000 0.274 308 C C 2.537 177.450 174.990 -0.128 0.000 1.248 308 C CA -0.215 58.749 59.018 -0.090 0.000 1.694 308 C CB -1.233 26.469 27.740 -0.063 0.000 2.024 308 C HN 0.394 nan 8.230 nan 0.000 0.605 309 C N 2.177 121.381 119.300 -0.160 0.000 2.336 309 C HA -0.186 4.274 4.460 -0.001 0.000 0.275 309 C C 2.903 177.772 174.990 -0.201 0.000 1.175 309 C CA 2.210 61.120 59.018 -0.181 0.000 1.771 309 C CB -0.888 26.717 27.740 -0.225 0.000 2.030 309 C HN 0.659 nan 8.230 nan 0.000 0.442 310 M N 0.432 119.870 119.600 -0.270 0.000 2.296 310 M HA -0.058 4.421 4.480 -0.001 0.000 0.265 310 M C 1.913 178.105 176.300 -0.180 0.000 1.064 310 M CA 1.360 56.462 55.300 -0.329 0.000 1.109 310 M CB -1.546 30.660 32.600 -0.657 0.000 1.396 310 M HN 0.585 nan 8.290 nan 0.000 0.430 311 E N 0.532 120.656 120.200 -0.128 0.000 2.031 311 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 311 E C 2.129 178.662 176.600 -0.111 0.000 0.994 311 E CA 1.149 57.499 56.400 -0.083 0.000 0.800 311 E CB -0.158 29.497 29.700 -0.076 0.000 0.752 311 E HN 0.442 nan 8.360 nan 0.000 0.447 312 I N 0.837 121.325 120.570 -0.138 0.000 2.179 312 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 312 I C 2.626 178.643 176.117 -0.168 0.000 1.088 312 I CA 1.132 62.328 61.300 -0.174 0.000 1.357 312 I CB -0.196 37.685 38.000 -0.199 0.000 1.051 312 I HN 0.165 nan 8.210 nan 0.000 0.409 313 M N -0.155 119.355 119.600 -0.149 0.000 2.108 313 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 313 M C 2.522 178.755 176.300 -0.111 0.000 1.066 313 M CA 1.776 56.997 55.300 -0.131 0.000 1.107 313 M CB -0.410 32.118 32.600 -0.120 0.000 1.356 313 M HN 0.158 nan 8.290 nan 0.000 0.406 314 S N 0.851 116.502 115.700 -0.081 0.000 2.382 314 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 314 S C 1.702 176.243 174.600 -0.099 0.000 1.027 314 S CA 1.202 59.373 58.200 -0.049 0.000 0.991 314 S CB -0.404 62.807 63.200 0.018 0.000 0.823 314 S HN 0.353 nan 8.310 nan 0.000 0.469 315 L N 2.184 123.335 121.223 -0.120 0.000 2.017 315 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 315 L C 2.180 178.957 176.870 -0.155 0.000 1.073 315 L CA 1.736 56.491 54.840 -0.141 0.000 0.745 315 L CB -0.578 41.384 42.059 -0.161 0.000 0.894 315 L HN 0.104 nan 8.230 nan 0.000 0.432 316 R N -0.406 119.995 120.500 -0.164 0.000 2.091 316 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 316 R C 2.193 178.368 176.300 -0.209 0.000 1.136 316 R CA 1.439 57.436 56.100 -0.171 0.000 0.959 316 R CB -0.671 29.535 30.300 -0.158 0.000 0.856 316 R HN 0.581 nan 8.270 nan 0.000 0.437 317 A N 0.954 123.659 122.820 -0.191 0.000 1.898 317 A HA 0.031 4.350 4.320 -0.001 0.000 0.214 317 A C 2.356 179.803 177.584 -0.229 0.000 1.183 317 A CA 1.215 53.121 52.037 -0.219 0.000 0.622 317 A CB -0.498 18.398 19.000 -0.173 0.000 0.824 317 A HN 0.363 nan 8.150 nan 0.000 0.444 318 A N 0.220 122.924 122.820 -0.192 0.000 1.940 318 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 318 A C 2.191 179.709 177.584 -0.109 0.000 1.176 318 A CA 2.161 54.091 52.037 -0.177 0.000 0.631 318 A CB -1.281 17.623 19.000 -0.160 0.000 0.814 318 A HN 1.168 nan 8.150 nan 0.000 0.446 319 V N -3.265 116.576 119.914 -0.123 0.000 3.305 319 V HA 0.043 4.162 4.120 -0.001 0.000 0.269 319 V C 1.392 177.412 176.094 -0.124 0.000 1.157 319 V CA 1.462 63.721 62.300 -0.068 0.000 1.157 319 V CB -0.849 30.937 31.823 -0.061 0.000 0.772 319 V HN 0.469 nan 8.190 nan 0.000 0.498 320 R N -0.256 120.065 120.500 -0.299 0.000 2.694 320 R HA 0.288 4.627 4.340 -0.001 0.000 0.334 320 R C -0.307 175.861 176.300 -0.220 0.000 1.143 320 R CA -0.494 55.221 56.100 -0.642 0.000 1.073 320 R CB 0.178 29.776 30.300 -1.169 0.000 1.366 320 R HN 0.641 nan 8.270 nan 0.000 0.577 321 Y N 1.282 121.505 120.300 -0.128 0.000 2.319 321 Y HA 0.137 4.686 4.550 -0.001 0.000 0.328 321 Y C -0.460 175.510 175.900 0.118 0.000 1.133 321 Y CA -0.984 57.077 58.100 -0.065 0.000 1.265 321 Y CB 0.811 39.210 38.460 -0.102 0.000 1.218 321 Y HN -0.017 nan 8.280 nan 0.000 0.508 322 D N 8.155 128.188 120.400 -0.612 0.000 2.440 322 D HA 0.355 4.995 4.640 -0.001 0.000 0.252 322 D C -2.330 173.581 176.300 -0.647 0.000 1.180 322 D CA -2.637 51.095 54.000 -0.447 0.000 0.894 322 D CB 1.982 42.767 40.800 -0.024 0.000 1.111 322 D HN 0.292 nan 8.370 nan 0.000 0.544 323 P HA -0.173 nan 4.420 nan 0.000 0.215 323 P C 1.114 178.388 177.300 -0.044 0.000 1.157 323 P CA 1.019 63.976 63.100 -0.239 0.000 0.874 323 P CB 0.315 31.996 31.700 -0.032 0.000 0.790 324 E N -0.273 119.906 120.200 -0.035 0.000 2.160 324 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 324 E C 1.374 178.003 176.600 0.049 0.000 0.991 324 E CA 1.702 58.112 56.400 0.017 0.000 0.810 324 E CB -0.091 29.617 29.700 0.013 0.000 0.742 324 E HN 0.299 nan 8.360 nan 0.000 0.466 325 S N -1.023 114.725 115.700 0.080 0.000 2.526 325 S HA 0.107 4.576 4.470 -0.001 0.000 0.220 325 S C 0.171 174.896 174.600 0.208 0.000 1.017 325 S CA -0.156 58.145 58.200 0.168 0.000 0.930 325 S CB 0.644 64.055 63.200 0.352 0.000 0.856 325 S HN 0.188 nan 8.310 nan 0.000 0.497 326 E N 1.676 121.980 120.200 0.173 0.000 2.442 326 E HA -0.132 4.217 4.350 -0.001 0.000 0.256 326 E C -0.065 176.824 176.600 0.482 0.000 1.095 326 E CA 1.226 57.819 56.400 0.321 0.000 0.747 326 E CB -2.491 27.363 29.700 0.258 0.000 1.310 326 E HN 0.905 nan 8.360 nan 0.000 0.396 327 T N -2.770 112.001 114.554 0.362 0.000 2.865 327 T HA 0.809 5.159 4.350 -0.001 0.000 0.294 327 T C 0.074 174.856 174.700 0.137 0.000 1.119 327 T CA -1.031 61.288 62.100 0.366 0.000 1.007 327 T CB 2.239 71.263 68.868 0.259 0.000 1.225 327 T HN 0.096 nan 8.240 nan 0.000 0.515 328 L N 1.097 122.333 121.223 0.021 0.000 2.362 328 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 328 L C -0.292 176.535 176.870 -0.072 0.000 0.998 328 L CA -0.939 53.814 54.840 -0.144 0.000 0.820 328 L CB 2.390 44.247 42.059 -0.338 0.000 1.270 328 L HN 0.793 nan 8.230 nan 0.000 0.415 329 T N 4.387 118.867 114.554 -0.124 0.000 2.832 329 T HA 0.433 4.782 4.350 -0.001 0.000 0.313 329 T C 0.151 174.768 174.700 -0.138 0.000 1.035 329 T CA -0.429 61.614 62.100 -0.094 0.000 0.950 329 T CB 0.110 68.996 68.868 0.029 0.000 0.984 329 T HN 0.265 nan 8.240 nan 0.000 0.486 330 L N 4.012 125.196 121.223 -0.065 0.000 2.410 330 L HA 0.234 4.574 4.340 -0.001 0.000 0.273 330 L C 0.752 177.585 176.870 -0.062 0.000 1.152 330 L CA -0.523 54.282 54.840 -0.059 0.000 0.855 330 L CB -0.024 42.048 42.059 0.022 0.000 1.129 330 L HN 0.639 nan 8.230 nan 0.000 0.463 331 N N 2.304 120.948 118.700 -0.094 0.000 2.708 331 N HA -0.196 4.544 4.740 -0.001 0.000 0.251 331 N C 0.983 176.450 175.510 -0.073 0.000 1.123 331 N CA 1.228 54.229 53.050 -0.082 0.000 0.739 331 N CB -1.244 37.213 38.487 -0.050 0.000 1.113 331 N HN 1.102 nan 8.380 nan 0.000 0.561 332 G N -0.126 108.608 108.800 -0.111 0.000 2.233 332 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.270 332 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.270 332 G C 0.609 175.563 174.900 0.090 0.000 1.011 332 G CA 1.463 46.548 45.100 -0.024 0.000 0.762 332 G HN 0.814 nan 8.290 nan 0.000 0.511 333 E N -2.428 117.793 120.200 0.034 0.000 2.608 333 E HA 0.310 4.660 4.350 -0.001 0.000 0.204 333 E C 0.990 177.594 176.600 0.006 0.000 0.884 333 E CA -0.319 56.102 56.400 0.035 0.000 1.533 333 E CB 0.311 30.022 29.700 0.018 0.000 1.559 333 E HN 0.467 nan 8.360 nan 0.000 0.864 334 M N 2.367 121.963 119.600 -0.007 0.000 2.085 334 M HA 0.601 5.080 4.480 -0.001 0.000 0.309 334 M C -1.506 174.768 176.300 -0.042 0.000 0.947 334 M CA -0.568 54.725 55.300 -0.012 0.000 0.918 334 M CB 1.627 34.248 32.600 0.035 0.000 1.504 334 M HN 0.161 nan 8.290 nan 0.000 0.420 335 A N 4.889 127.609 122.820 -0.167 0.000 2.320 335 A HA 0.647 4.967 4.320 -0.001 0.000 0.287 335 A C -0.548 177.020 177.584 -0.026 0.000 1.181 335 A CA -0.505 51.383 52.037 -0.247 0.000 0.831 335 A CB 0.322 18.777 19.000 -0.908 0.000 1.102 335 A HN 0.902 nan 8.150 nan 0.000 0.513 336 V N 0.736 120.722 119.914 0.121 0.000 2.962 336 V HA 0.906 5.025 4.120 -0.001 0.000 0.313 336 V C 0.005 176.331 176.094 0.387 0.000 1.099 336 V CA -0.096 62.359 62.300 0.258 0.000 0.971 336 V CB 1.409 33.439 31.823 0.346 0.000 1.028 336 V HN 1.135 nan 8.190 nan 0.000 0.430 337 T N 0.373 115.129 114.554 0.336 0.000 2.881 337 T HA 0.490 4.839 4.350 -0.001 0.000 0.278 337 T C 1.003 175.740 174.700 0.061 0.000 0.982 337 T CA -0.428 61.833 62.100 0.268 0.000 0.989 337 T CB 1.466 70.416 68.868 0.136 0.000 1.058 337 T HN 0.779 nan 8.240 nan 0.000 0.529 338 R N 0.586 120.787 120.500 -0.498 0.000 2.097 338 R HA -0.105 4.234 4.340 -0.001 0.000 0.236 338 R C 2.694 178.861 176.300 -0.221 0.000 1.135 338 R CA 1.949 57.600 56.100 -0.749 0.000 0.934 338 R CB -1.346 28.492 30.300 -0.770 0.000 0.846 338 R HN 0.917 nan 8.270 nan 0.000 0.431 339 G N 0.899 109.620 108.800 -0.130 0.000 2.529 339 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.219 339 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.219 339 G C 1.313 176.237 174.900 0.039 0.000 1.177 339 G CA 0.855 45.933 45.100 -0.037 0.000 0.773 339 G HN 0.415 nan 8.290 nan 0.000 0.573 340 Q N -0.616 119.241 119.800 0.095 0.000 2.020 340 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 340 Q C 2.557 178.762 176.000 0.340 0.000 0.982 340 Q CA 1.265 57.186 55.803 0.197 0.000 0.838 340 Q CB -0.325 28.543 28.738 0.217 0.000 0.899 340 Q HN 0.415 nan 8.270 nan 0.000 0.423 341 L N 1.283 122.667 121.223 0.268 0.000 2.141 341 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 341 L C 2.243 179.119 176.870 0.010 0.000 1.094 341 L CA 1.747 56.629 54.840 0.070 0.000 0.763 341 L CB -0.334 41.783 42.059 0.097 0.000 0.908 341 L HN 0.075 nan 8.230 nan 0.000 0.437 342 K N -0.835 119.587 120.400 0.037 0.000 1.991 342 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 342 K C 1.765 178.395 176.600 0.050 0.000 1.045 342 K CA 1.507 57.800 56.287 0.010 0.000 0.937 342 K CB -0.186 32.300 32.500 -0.024 0.000 0.720 342 K HN 0.324 nan 8.250 nan 0.000 0.438 343 N N 0.449 119.196 118.700 0.078 0.000 2.364 343 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 343 N C 1.678 177.292 175.510 0.174 0.000 1.022 343 N CA 1.209 54.314 53.050 0.092 0.000 0.883 343 N CB -0.242 38.289 38.487 0.072 0.000 0.965 343 N HN 0.459 nan 8.380 nan 0.000 0.438 344 G N -0.639 108.342 108.800 0.302 0.000 2.598 344 G HA2 0.182 4.141 3.960 -0.001 0.000 0.215 344 G HA3 0.182 4.141 3.960 -0.001 0.000 0.215 344 G C 1.052 176.213 174.900 0.435 0.000 1.131 344 G CA 0.966 46.386 45.100 0.535 0.000 0.785 344 G HN 0.489 nan 8.290 nan 0.000 0.539 345 G N -0.400 108.535 108.800 0.226 0.000 3.382 345 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.214 345 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.214 345 G C 1.182 176.141 174.900 0.099 0.000 1.025 345 G CA 0.089 45.313 45.100 0.207 0.000 0.869 345 G HN 0.229 nan 8.290 nan 0.000 0.458 346 L N 1.990 123.222 121.223 0.015 0.000 2.551 346 L HA 0.290 4.630 4.340 -0.001 0.000 0.228 346 L C 2.265 179.104 176.870 -0.052 0.000 1.153 346 L CA 0.804 55.610 54.840 -0.057 0.000 0.851 346 L CB -0.990 40.988 42.059 -0.135 0.000 0.959 346 L HN 0.751 nan 8.230 nan 0.000 0.451 347 G N 1.145 109.928 108.800 -0.027 0.000 2.627 347 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.312 347 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.312 347 G C 0.951 175.824 174.900 -0.045 0.000 1.299 347 G CA 1.244 46.321 45.100 -0.039 0.000 0.989 347 G HN 0.275 nan 8.290 nan 0.000 0.547 348 V N -1.075 118.811 119.914 -0.045 0.000 2.828 348 V HA -0.074 4.045 4.120 -0.001 0.000 0.260 348 V C 2.765 178.837 176.094 -0.037 0.000 1.101 348 V CA 2.588 64.864 62.300 -0.039 0.000 1.123 348 V CB -0.867 30.936 31.823 -0.033 0.000 0.704 348 V HN 1.013 nan 8.190 nan 0.000 0.493 349 V N 0.522 120.402 119.914 -0.057 0.000 2.594 349 V HA -0.210 3.910 4.120 -0.001 0.000 0.253 349 V C 2.850 178.921 176.094 -0.039 0.000 1.069 349 V CA 2.140 64.392 62.300 -0.081 0.000 1.082 349 V CB -0.779 30.922 31.823 -0.202 0.000 0.680 349 V HN 0.721 nan 8.190 nan 0.000 0.469 350 S N 0.182 115.869 115.700 -0.022 0.000 2.353 350 S HA -0.262 4.207 4.470 -0.001 0.000 0.222 350 S C 1.825 176.494 174.600 0.116 0.000 1.035 350 S CA 2.009 60.242 58.200 0.055 0.000 1.025 350 S CB -0.436 62.765 63.200 0.001 0.000 0.902 350 S HN 0.664 nan 8.310 nan 0.000 0.440 351 D N 1.297 121.706 120.400 0.016 0.000 2.149 351 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 351 D C 2.230 178.562 176.300 0.052 0.000 0.990 351 D CA 1.299 55.306 54.000 0.011 0.000 0.839 351 D CB -0.552 40.231 40.800 -0.028 0.000 0.948 351 D HN 0.529 nan 8.370 nan 0.000 0.460 352 A N 1.037 123.873 122.820 0.026 0.000 1.877 352 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 352 A C 2.382 179.972 177.584 0.010 0.000 1.186 352 A CA 0.915 52.956 52.037 0.007 0.000 0.620 352 A CB -0.691 18.303 19.000 -0.010 0.000 0.822 352 A HN 0.180 nan 8.150 nan 0.000 0.443 353 I N -2.127 118.463 120.570 0.033 0.000 2.315 353 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 353 I C 2.218 178.296 176.117 -0.065 0.000 1.117 353 I CA 1.129 62.419 61.300 -0.016 0.000 1.404 353 I CB -0.364 37.627 38.000 -0.015 0.000 1.071 353 I HN 0.260 nan 8.210 nan 0.000 0.419 354 F N 1.276 121.157 119.950 -0.115 0.000 2.186 354 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 354 F C 2.685 178.319 175.800 -0.276 0.000 1.090 354 F CA 1.379 59.268 58.000 -0.185 0.000 1.307 354 F CB -0.373 38.564 39.000 -0.106 0.000 1.019 354 F HN -0.118 nan 8.300 nan 0.000 0.489 355 R N -0.339 120.164 120.500 0.005 0.000 2.081 355 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 355 R C 2.136 178.366 176.300 -0.117 0.000 1.131 355 R CA 1.450 57.515 56.100 -0.058 0.000 0.960 355 R CB -0.946 29.339 30.300 -0.025 0.000 0.856 355 R HN 0.256 nan 8.270 nan 0.000 0.436 356 L N 0.739 121.891 121.223 -0.118 0.000 2.042 356 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 356 L C 2.166 178.929 176.870 -0.178 0.000 1.076 356 L CA 2.204 56.960 54.840 -0.140 0.000 0.749 356 L CB -0.922 41.059 42.059 -0.130 0.000 0.893 356 L HN 0.189 nan 8.230 nan 0.000 0.432 357 G N -0.693 107.948 108.800 -0.265 0.000 2.446 357 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 357 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 357 G C 1.556 176.252 174.900 -0.340 0.000 1.168 357 G CA 1.177 46.081 45.100 -0.327 0.000 0.771 357 G HN 0.432 nan 8.290 nan 0.000 0.551 358 M N 1.470 120.759 119.600 -0.518 0.000 2.117 358 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 358 M C 2.963 179.269 176.300 0.011 0.000 1.065 358 M CA 1.798 56.952 55.300 -0.242 0.000 1.114 358 M CB -0.201 32.291 32.600 -0.181 0.000 1.361 358 M HN 0.418 nan 8.290 nan 0.000 0.408 359 S N 0.157 115.851 115.700 -0.010 0.000 2.453 359 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 359 S C 1.696 176.414 174.600 0.197 0.000 1.005 359 S CA 0.716 58.967 58.200 0.085 0.000 0.949 359 S CB -0.605 62.602 63.200 0.011 0.000 0.774 359 S HN 0.491 nan 8.310 nan 0.000 0.510 360 L N 0.896 122.174 121.223 0.093 0.000 2.446 360 L HA 0.133 4.472 4.340 -0.001 0.000 0.219 360 L C 2.758 179.841 176.870 0.354 0.000 1.116 360 L CA 0.388 55.316 54.840 0.146 0.000 0.844 360 L CB -0.513 41.531 42.059 -0.025 0.000 0.970 360 L HN 0.342 nan 8.230 nan 0.000 0.457 361 S N 0.271 116.151 115.700 0.301 0.000 2.374 361 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 361 S C 2.151 176.923 174.600 0.287 0.000 1.037 361 S CA 1.941 60.321 58.200 0.300 0.000 1.024 361 S CB -0.087 63.293 63.200 0.299 0.000 0.861 361 S HN 0.632 nan 8.310 nan 0.000 0.456 362 S N -0.196 115.667 115.700 0.272 0.000 2.515 362 S HA 0.075 4.544 4.470 -0.001 0.000 0.231 362 S C 1.328 175.989 174.600 0.102 0.000 0.987 362 S CA 0.398 58.683 58.200 0.143 0.000 0.936 362 S CB -0.587 62.629 63.200 0.028 0.000 0.766 362 S HN 0.467 nan 8.310 nan 0.000 0.528 363 F N 1.938 122.013 119.950 0.208 0.000 2.512 363 F HA 0.283 4.810 4.527 -0.001 0.000 0.296 363 F C 0.876 176.890 175.800 0.356 0.000 1.110 363 F CA -0.289 57.887 58.000 0.293 0.000 1.446 363 F CB -1.128 37.959 39.000 0.144 0.000 1.092 363 F HN 0.155 nan 8.300 nan 0.000 0.554 364 N N 1.349 120.316 118.700 0.445 0.000 2.669 364 N HA -0.204 4.535 4.740 -0.001 0.000 0.266 364 N C -0.952 174.838 175.510 0.467 0.000 1.024 364 N CA -0.264 53.020 53.050 0.389 0.000 0.766 364 N CB -1.207 37.482 38.487 0.337 0.000 0.898 364 N HN 0.187 nan 8.380 nan 0.000 0.548 365 L N 0.588 122.063 121.223 0.420 0.000 2.380 365 L HA 0.228 4.567 4.340 -0.001 0.000 0.273 365 L C 1.035 178.101 176.870 0.326 0.000 1.138 365 L CA -0.478 54.610 54.840 0.413 0.000 0.832 365 L CB 0.343 42.590 42.059 0.314 0.000 1.124 365 L HN 0.318 nan 8.230 nan 0.000 0.454 366 D N 0.475 121.080 120.400 0.341 0.000 2.529 366 D HA 0.084 4.723 4.640 -0.001 0.000 0.273 366 D C 0.343 176.774 176.300 0.218 0.000 1.197 366 D CA -0.619 53.546 54.000 0.276 0.000 1.070 366 D CB 0.630 41.613 40.800 0.305 0.000 1.134 366 D HN 0.340 nan 8.370 nan 0.000 0.590 367 D N -0.643 119.878 120.400 0.201 0.000 2.144 367 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 367 D C 1.789 178.151 176.300 0.105 0.000 0.984 367 D CA 1.509 55.633 54.000 0.208 0.000 0.834 367 D CB -0.432 40.497 40.800 0.216 0.000 0.955 367 D HN 0.456 nan 8.370 nan 0.000 0.465 368 T N 1.137 115.722 114.554 0.052 0.000 2.746 368 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 368 T C 1.812 176.357 174.700 -0.257 0.000 1.039 368 T CA 1.116 63.124 62.100 -0.155 0.000 1.142 368 T CB -0.111 68.511 68.868 -0.410 0.000 0.866 368 T HN 0.297 nan 8.240 nan 0.000 0.444 369 E N 0.338 120.508 120.200 -0.051 0.000 2.106 369 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 369 E C 2.303 178.802 176.600 -0.168 0.000 0.984 369 E CA 0.702 57.072 56.400 -0.051 0.000 0.806 369 E CB -0.098 29.878 29.700 0.460 0.000 0.750 369 E HN 0.256 nan 8.360 nan 0.000 0.458 370 V N 1.288 121.120 119.914 -0.137 0.000 2.453 370 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 370 V C 2.288 178.057 176.094 -0.540 0.000 1.048 370 V CA 1.659 63.789 62.300 -0.283 0.000 1.049 370 V CB -0.592 31.051 31.823 -0.300 0.000 0.672 370 V HN 0.297 nan 8.190 nan 0.000 0.457 371 A N -0.000 122.479 122.820 -0.568 0.000 1.877 371 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 371 A C 2.225 179.609 177.584 -0.332 0.000 1.186 371 A CA 1.785 53.538 52.037 -0.474 0.000 0.620 371 A CB -0.564 18.347 19.000 -0.149 0.000 0.822 371 A HN 0.479 nan 8.150 nan 0.000 0.443 372 L N -0.888 120.063 121.223 -0.454 0.000 2.046 372 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 372 L C 2.611 179.249 176.870 -0.387 0.000 1.077 372 L CA 1.199 55.720 54.840 -0.532 0.000 0.747 372 L CB -0.412 41.020 42.059 -1.046 0.000 0.896 372 L HN 0.473 nan 8.230 nan 0.000 0.432 373 L N -0.617 120.415 121.223 -0.319 0.000 2.083 373 L HA -0.264 4.075 4.340 -0.001 0.000 0.209 373 L C 2.689 179.489 176.870 -0.118 0.000 1.083 373 L CA 1.360 56.216 54.840 0.027 0.000 0.752 373 L CB -0.123 41.991 42.059 0.091 0.000 0.899 373 L HN 0.368 nan 8.230 nan 0.000 0.433 374 Q N -0.697 118.951 119.800 -0.252 0.000 2.124 374 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 374 Q C 2.260 178.187 176.000 -0.123 0.000 0.977 374 Q CA 1.518 57.161 55.803 -0.266 0.000 0.850 374 Q CB -0.207 28.165 28.738 -0.610 0.000 0.901 374 Q HN 0.663 nan 8.270 nan 0.000 0.429 375 A N 0.222 122.920 122.820 -0.204 0.000 1.969 375 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 375 A C 2.266 179.568 177.584 -0.470 0.000 1.169 375 A CA 0.970 52.682 52.037 -0.542 0.000 0.635 375 A CB -0.379 17.804 19.000 -1.363 0.000 0.810 375 A HN 0.195 nan 8.150 nan 0.000 0.445 376 V N 0.000 119.779 119.914 -0.226 0.000 2.379 376 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 376 V C 2.488 178.576 176.094 -0.011 0.000 1.044 376 V CA 1.728 64.020 62.300 -0.013 0.000 1.036 376 V CB -0.688 31.206 31.823 0.119 0.000 0.664 376 V HN 0.564 nan 8.190 nan 0.000 0.453 377 L N -0.769 120.427 121.223 -0.046 0.000 2.131 377 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 377 L C 2.377 179.231 176.870 -0.026 0.000 1.092 377 L CA 1.067 55.882 54.840 -0.041 0.000 0.759 377 L CB -0.499 41.517 42.059 -0.072 0.000 0.903 377 L HN 0.335 nan 8.230 nan 0.000 0.435 378 L N -0.516 120.684 121.223 -0.039 0.000 2.005 378 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 378 L C 1.658 178.573 176.870 0.075 0.000 1.072 378 L CA 1.600 56.435 54.840 -0.009 0.000 0.744 378 L CB -0.244 41.772 42.059 -0.072 0.000 0.895 378 L HN 0.142 nan 8.230 nan 0.000 0.433 379 M N 0.773 120.431 119.600 0.097 0.000 3.742 379 M HA 0.138 4.618 4.480 -0.001 0.000 0.197 379 M C 0.151 176.536 176.300 0.142 0.000 1.417 379 M CA 0.344 55.763 55.300 0.199 0.000 1.653 379 M CB -1.472 31.331 32.600 0.339 0.000 1.079 379 M HN 0.101 nan 8.290 nan 0.000 0.558 380 S N 0.881 116.639 115.700 0.097 0.000 2.415 380 S HA 0.159 4.629 4.470 -0.001 0.000 0.313 380 S C 1.279 175.915 174.600 0.061 0.000 1.067 380 S CA -0.464 57.774 58.200 0.064 0.000 1.099 380 S CB 0.623 63.843 63.200 0.034 0.000 0.991 380 S HN 0.666 nan 8.310 nan 0.000 0.491 381 S N 1.481 117.214 115.700 0.057 0.000 2.603 381 S HA -0.092 4.377 4.470 -0.001 0.000 0.229 381 S C 0.888 175.501 174.600 0.022 0.000 0.972 381 S CA 0.474 58.698 58.200 0.040 0.000 0.935 381 S CB -0.241 62.977 63.200 0.030 0.000 0.769 381 S HN 0.732 nan 8.310 nan 0.000 0.536 382 D N 0.301 120.713 120.400 0.019 0.000 2.340 382 D HA 0.073 4.712 4.640 -0.001 0.000 0.217 382 D C 0.353 176.659 176.300 0.009 0.000 1.081 382 D CA -0.368 53.639 54.000 0.011 0.000 0.842 382 D CB -0.234 40.570 40.800 0.006 0.000 0.934 382 D HN 0.119 nan 8.370 nan 0.000 0.511 383 R N 1.492 122.000 120.500 0.013 0.000 2.590 383 R HA 0.263 4.602 4.340 -0.001 0.000 0.274 383 R C -2.270 174.034 176.300 0.006 0.000 1.061 383 R CA -1.452 54.653 56.100 0.009 0.000 1.081 383 R CB -0.621 29.687 30.300 0.014 0.000 0.984 383 R HN 0.111 nan 8.270 nan 0.000 0.448 384 P HA 0.067 nan 4.420 nan 0.000 0.268 384 P C 0.593 177.893 177.300 0.000 0.000 1.205 384 P CA 0.514 63.615 63.100 0.002 0.000 0.771 384 P CB 0.595 32.296 31.700 0.002 0.000 0.858 385 G N 1.501 110.300 108.800 -0.001 0.000 2.162 385 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 385 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 385 G C 0.012 174.910 174.900 -0.004 0.000 0.976 385 G CA -0.347 44.751 45.100 -0.003 0.000 0.655 385 G HN 0.446 nan 8.290 nan 0.000 0.533 386 L N 0.087 121.309 121.223 -0.002 0.000 2.426 386 L HA 0.482 4.821 4.340 -0.001 0.000 0.271 386 L C 1.836 178.701 176.870 -0.008 0.000 1.169 386 L CA 0.210 55.048 54.840 -0.002 0.000 0.836 386 L CB 1.057 43.119 42.059 0.006 0.000 1.112 386 L HN 0.236 nan 8.230 nan 0.000 0.465 387 A N 2.080 124.892 122.820 -0.013 0.000 1.862 387 A HA -0.027 4.292 4.320 -0.001 0.000 0.211 387 A C 1.175 178.747 177.584 -0.021 0.000 1.220 387 A CA 0.438 52.465 52.037 -0.017 0.000 0.616 387 A CB -0.344 18.643 19.000 -0.021 0.000 0.878 387 A HN 0.782 nan 8.150 nan 0.000 0.453 388 C N 1.343 120.629 119.300 -0.024 0.000 3.089 388 C HA 0.384 4.844 4.460 -0.001 0.000 0.548 388 C C 1.928 176.896 174.990 -0.037 0.000 1.205 388 C CA -0.738 58.259 59.018 -0.035 0.000 1.398 388 C CB -1.983 25.734 27.740 -0.038 0.000 1.764 388 C HN 0.371 nan 8.230 nan 0.000 0.638 389 V N 1.440 121.338 119.914 -0.028 0.000 2.282 389 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 389 V C 2.673 178.743 176.094 -0.040 0.000 1.057 389 V CA 2.439 64.726 62.300 -0.022 0.000 1.032 389 V CB -0.503 31.311 31.823 -0.015 0.000 0.645 389 V HN 0.792 nan 8.190 nan 0.000 0.447 390 E N 0.093 120.260 120.200 -0.055 0.000 2.077 390 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 390 E C 2.436 178.956 176.600 -0.133 0.000 0.989 390 E CA 1.573 57.929 56.400 -0.073 0.000 0.800 390 E CB -0.102 29.559 29.700 -0.065 0.000 0.746 390 E HN 0.496 nan 8.360 nan 0.000 0.452 391 R N 0.297 120.690 120.500 -0.178 0.000 2.092 391 R HA -0.078 4.262 4.340 -0.001 0.000 0.231 391 R C 2.340 178.320 176.300 -0.533 0.000 1.119 391 R CA 1.299 57.181 56.100 -0.363 0.000 0.970 391 R CB -0.173 29.932 30.300 -0.325 0.000 0.864 391 R HN 0.244 nan 8.270 nan 0.000 0.440 392 I N 0.618 121.055 120.570 -0.222 0.000 2.315 392 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 392 I C 1.985 178.116 176.117 0.022 0.000 1.117 392 I CA 1.326 62.620 61.300 -0.010 0.000 1.404 392 I CB -0.235 37.818 38.000 0.088 0.000 1.071 392 I HN 0.311 nan 8.210 nan 0.000 0.419 393 E N 0.834 121.016 120.200 -0.030 0.000 2.077 393 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 393 E C 2.163 178.763 176.600 -0.001 0.000 0.989 393 E CA 1.018 57.424 56.400 0.009 0.000 0.800 393 E CB -0.069 29.625 29.700 -0.010 0.000 0.746 393 E HN 0.350 nan 8.360 nan 0.000 0.452 394 K N 0.381 120.718 120.400 -0.104 0.000 2.032 394 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 394 K C 1.986 178.578 176.600 -0.014 0.000 1.048 394 K CA 1.415 57.636 56.287 -0.110 0.000 0.927 394 K CB -0.121 32.242 32.500 -0.228 0.000 0.712 394 K HN 0.088 nan 8.250 nan 0.000 0.441 395 Y N 1.328 121.638 120.300 0.016 0.000 2.145 395 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 395 Y C 2.677 178.644 175.900 0.113 0.000 1.145 395 Y CA 1.454 59.552 58.100 -0.004 0.000 1.148 395 Y CB -1.072 37.452 38.460 0.108 0.000 0.981 395 Y HN 0.291 nan 8.280 nan 0.000 0.507 396 Q N 0.318 120.355 119.800 0.394 0.000 2.030 396 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 396 Q C 1.637 177.815 176.000 0.297 0.000 0.986 396 Q CA 2.054 58.096 55.803 0.400 0.000 0.843 396 Q CB -0.144 28.741 28.738 0.245 0.000 0.904 396 Q HN 0.380 nan 8.270 nan 0.000 0.420 397 D N -0.335 120.168 120.400 0.172 0.000 2.149 397 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 397 D C 2.020 178.374 176.300 0.091 0.000 0.990 397 D CA 1.319 55.393 54.000 0.123 0.000 0.839 397 D CB -0.181 40.659 40.800 0.067 0.000 0.948 397 D HN 0.175 nan 8.370 nan 0.000 0.460 398 S N -0.286 115.431 115.700 0.029 0.000 2.382 398 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 398 S C 1.834 176.385 174.600 -0.082 0.000 1.027 398 S CA 0.576 58.725 58.200 -0.085 0.000 0.991 398 S CB -0.284 62.799 63.200 -0.195 0.000 0.823 398 S HN 0.272 nan 8.310 nan 0.000 0.469 399 F N 1.352 121.353 119.950 0.085 0.000 2.163 399 F HA 0.029 4.555 4.527 -0.001 0.000 0.297 399 F C 2.071 177.972 175.800 0.168 0.000 1.094 399 F CA 0.631 58.684 58.000 0.088 0.000 1.290 399 F CB -0.395 38.665 39.000 0.100 0.000 1.017 399 F HN 0.101 nan 8.300 nan 0.000 0.483 400 L N -0.591 120.875 121.223 0.405 0.000 2.012 400 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 400 L C 2.426 179.436 176.870 0.233 0.000 1.073 400 L CA 0.869 55.965 54.840 0.427 0.000 0.748 400 L CB -0.645 41.626 42.059 0.354 0.000 0.891 400 L HN 0.168 nan 8.230 nan 0.000 0.431 401 L N -0.143 121.107 121.223 0.045 0.000 2.046 401 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 401 L C 2.631 179.245 176.870 -0.427 0.000 1.077 401 L CA 2.050 56.740 54.840 -0.250 0.000 0.747 401 L CB -0.773 41.162 42.059 -0.206 0.000 0.896 401 L HN 0.183 nan 8.230 nan 0.000 0.432 402 A N -1.453 121.274 122.820 -0.155 0.000 1.898 402 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 402 A C 2.234 179.832 177.584 0.023 0.000 1.181 402 A CA 1.515 53.482 52.037 -0.117 0.000 0.620 402 A CB -0.943 18.021 19.000 -0.059 0.000 0.819 402 A HN 0.430 nan 8.150 nan 0.000 0.442 403 F N 1.117 121.045 119.950 -0.036 0.000 2.051 403 F HA -0.140 4.386 4.527 -0.001 0.000 0.296 403 F C 2.257 177.965 175.800 -0.154 0.000 1.122 403 F CA 1.937 59.972 58.000 0.058 0.000 1.201 403 F CB -0.939 38.209 39.000 0.246 0.000 0.978 403 F HN 0.422 nan 8.300 nan 0.000 0.472 404 E N -0.379 119.598 120.200 -0.372 0.000 2.086 404 E HA -0.276 4.073 4.350 -0.001 0.000 0.200 404 E C 2.106 178.527 176.600 -0.299 0.000 1.012 404 E CA 2.343 58.178 56.400 -0.942 0.000 0.812 404 E CB -0.757 28.398 29.700 -0.908 0.000 0.743 404 E HN 0.693 nan 8.360 nan 0.000 0.453 405 H N -2.317 116.641 119.070 -0.188 0.000 2.470 405 H HA -0.049 4.506 4.556 -0.001 0.000 0.289 405 H C 1.548 176.840 175.328 -0.061 0.000 1.033 405 H CA 0.755 56.724 56.048 -0.132 0.000 1.331 405 H CB -0.052 29.624 29.762 -0.143 0.000 1.414 405 H HN 0.234 nan 8.280 nan 0.000 0.545 406 Y N 1.346 121.651 120.300 0.009 0.000 2.242 406 Y HA -0.189 4.360 4.550 -0.002 0.000 0.291 406 Y C 2.131 178.147 175.900 0.193 0.000 1.137 406 Y CA 0.694 58.818 58.100 0.040 0.000 1.181 406 Y CB -0.190 38.301 38.460 0.052 0.000 0.989 406 Y HN 0.079 nan 8.280 nan 0.000 0.527 407 I N 0.911 121.591 120.570 0.184 0.000 2.208 407 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 407 I C 1.846 177.924 176.117 -0.065 0.000 1.097 407 I CA 1.331 62.689 61.300 0.097 0.000 1.363 407 I CB -1.402 36.673 38.000 0.124 0.000 1.051 407 I HN 0.373 nan 8.210 nan 0.000 0.413 408 N N -0.080 118.587 118.700 -0.055 0.000 2.244 408 N HA -0.237 4.502 4.740 -0.001 0.000 0.183 408 N C 1.960 177.423 175.510 -0.078 0.000 1.016 408 N CA 1.064 54.069 53.050 -0.074 0.000 0.866 408 N CB -0.511 37.943 38.487 -0.054 0.000 0.980 408 N HN 0.432 nan 8.380 nan 0.000 0.430 409 Y N 2.336 122.523 120.300 -0.189 0.000 2.163 409 Y HA -0.037 4.512 4.550 -0.002 0.000 0.288 409 Y C 2.335 178.088 175.900 -0.246 0.000 1.136 409 Y CA 1.430 59.425 58.100 -0.176 0.000 1.147 409 Y CB -0.110 38.260 38.460 -0.149 0.000 0.987 409 Y HN -0.136 nan 8.280 nan 0.000 0.509 410 R N 0.805 120.987 120.500 -0.530 0.000 2.096 410 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 410 R C 0.303 176.252 176.300 -0.584 0.000 1.127 410 R CA 1.429 57.147 56.100 -0.637 0.000 0.968 410 R CB -0.436 29.521 30.300 -0.572 0.000 0.861 410 R HN 0.347 nan 8.270 nan 0.000 0.440 411 K N 0.710 120.826 120.400 -0.473 0.000 3.353 411 K HA -0.124 4.195 4.320 -0.001 0.000 0.272 411 K C -0.714 175.555 176.600 -0.552 0.000 1.071 411 K CA 0.245 56.270 56.287 -0.436 0.000 0.789 411 K CB -1.495 30.772 32.500 -0.389 0.000 1.325 411 K HN 0.415 nan 8.250 nan 0.000 0.464 412 H N 0.617 119.387 119.070 -0.500 0.000 3.016 412 H HA -0.026 4.530 4.556 -0.000 0.000 0.345 412 H C 0.286 175.369 175.328 -0.409 0.000 1.066 412 H CA 0.683 56.452 56.048 -0.465 0.000 1.390 412 H CB 0.348 29.686 29.762 -0.706 0.000 1.344 412 H HN 0.253 nan 8.280 nan 0.000 0.605 413 H N 0.712 119.785 119.070 0.004 0.000 2.746 413 H HA 0.385 4.940 4.556 -0.001 0.000 0.269 413 H C -0.465 174.873 175.328 0.015 0.000 1.248 413 H CA -0.374 55.670 56.048 -0.007 0.000 1.258 413 H CB 0.553 30.306 29.762 -0.016 0.000 1.441 413 H HN 0.298 nan 8.280 nan 0.000 0.508 414 V N 2.622 122.594 119.914 0.096 0.000 2.903 414 V HA 0.258 4.378 4.120 -0.001 0.000 0.289 414 V C -0.281 175.860 176.094 0.079 0.000 1.355 414 V CA -0.699 61.637 62.300 0.060 0.000 0.953 414 V CB 1.942 33.745 31.823 -0.034 0.000 1.102 414 V HN 0.755 nan 8.190 nan 0.000 0.435 415 T N 2.957 117.545 114.554 0.058 0.000 2.930 415 T HA 0.366 4.715 4.350 -0.001 0.000 0.306 415 T C 0.422 175.193 174.700 0.119 0.000 1.045 415 T CA 0.725 62.843 62.100 0.030 0.000 1.134 415 T CB 0.070 68.973 68.868 0.059 0.000 0.961 415 T HN 1.399 nan 8.240 nan 0.000 0.545 416 H N 0.365 119.509 119.070 0.123 0.000 2.692 416 H HA -0.186 4.370 4.556 -0.001 0.000 0.316 416 H C 0.469 175.909 175.328 0.186 0.000 1.176 416 H CA 0.766 56.899 56.048 0.142 0.000 1.142 416 H CB -1.742 28.071 29.762 0.085 0.000 1.475 416 H HN 0.831 nan 8.280 nan 0.000 0.423 417 F N -0.453 119.581 119.950 0.141 0.000 2.069 417 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 417 F C 2.496 178.472 175.800 0.292 0.000 1.113 417 F CA 2.296 60.395 58.000 0.164 0.000 1.214 417 F CB -0.282 38.768 39.000 0.083 0.000 0.978 417 F HN 0.489 nan 8.300 nan 0.000 0.474 418 W N 2.011 123.461 121.300 0.251 0.000 2.315 418 W HA -0.227 4.432 4.660 -0.001 0.000 0.323 418 W C -0.758 175.739 176.519 -0.036 0.000 1.233 418 W CA 1.538 58.927 57.345 0.073 0.000 1.267 418 W CB -1.648 27.873 29.460 0.101 0.000 1.160 418 W HN 0.026 nan 8.180 nan 0.000 0.474 419 P HA -0.202 nan 4.420 nan 0.000 0.216 419 P C 1.142 178.339 177.300 -0.172 0.000 1.150 419 P CA 2.521 65.540 63.100 -0.134 0.000 0.843 419 P CB -0.303 31.416 31.700 0.032 0.000 0.787 420 K N -0.896 119.464 120.400 -0.066 0.000 2.097 420 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 420 K C 2.098 178.562 176.600 -0.228 0.000 1.050 420 K CA 0.830 57.088 56.287 -0.049 0.000 0.938 420 K CB -0.650 31.950 32.500 0.166 0.000 0.718 420 K HN 0.163 nan 8.250 nan 0.000 0.442 421 L N 1.131 122.130 121.223 -0.374 0.000 2.109 421 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 421 L C 2.094 178.662 176.870 -0.503 0.000 1.086 421 L CA 0.964 55.458 54.840 -0.576 0.000 0.760 421 L CB -0.118 41.581 42.059 -0.599 0.000 0.910 421 L HN 0.230 nan 8.230 nan 0.000 0.437 422 L N -1.163 119.723 121.223 -0.563 0.000 2.083 422 L HA -0.264 4.075 4.340 -0.001 0.000 0.209 422 L C 2.639 179.312 176.870 -0.328 0.000 1.083 422 L CA 0.924 55.454 54.840 -0.516 0.000 0.752 422 L CB -0.453 41.240 42.059 -0.610 0.000 0.899 422 L HN 0.323 nan 8.230 nan 0.000 0.433 423 M N -0.388 119.043 119.600 -0.281 0.000 2.279 423 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 423 M C 2.126 178.304 176.300 -0.203 0.000 1.062 423 M CA 1.464 56.642 55.300 -0.202 0.000 1.099 423 M CB -0.785 31.720 32.600 -0.157 0.000 1.394 423 M HN 0.117 nan 8.290 nan 0.000 0.426 424 K N -0.198 120.041 120.400 -0.268 0.000 2.211 424 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 424 K C 2.121 178.600 176.600 -0.201 0.000 1.050 424 K CA 0.789 56.919 56.287 -0.261 0.000 0.945 424 K CB -0.943 31.329 32.500 -0.380 0.000 0.732 424 K HN 0.232 nan 8.250 nan 0.000 0.451 425 V N 1.465 121.257 119.914 -0.203 0.000 2.407 425 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 425 V C 2.129 178.153 176.094 -0.117 0.000 1.055 425 V CA 2.063 64.273 62.300 -0.148 0.000 1.049 425 V CB -0.774 30.959 31.823 -0.151 0.000 0.662 425 V HN 0.333 nan 8.190 nan 0.000 0.455 426 T N -0.404 114.076 114.554 -0.123 0.000 2.777 426 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 426 T C 1.639 176.293 174.700 -0.077 0.000 1.040 426 T CA 1.587 63.632 62.100 -0.092 0.000 1.141 426 T CB -0.364 68.448 68.868 -0.094 0.000 0.868 426 T HN 0.501 nan 8.240 nan 0.000 0.444 427 D N 1.266 121.611 120.400 -0.092 0.000 2.117 427 D HA -0.025 4.614 4.640 -0.001 0.000 0.197 427 D C 2.117 178.383 176.300 -0.058 0.000 0.987 427 D CA 0.762 54.717 54.000 -0.075 0.000 0.829 427 D CB -0.366 40.377 40.800 -0.094 0.000 0.961 427 D HN 0.321 nan 8.370 nan 0.000 0.460 428 L N 0.469 121.649 121.223 -0.071 0.000 2.131 428 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 428 L C 2.636 179.490 176.870 -0.026 0.000 1.092 428 L CA 0.952 55.760 54.840 -0.052 0.000 0.759 428 L CB -0.139 41.875 42.059 -0.075 0.000 0.903 428 L HN -0.054 nan 8.230 nan 0.000 0.435 429 R N -0.816 119.664 120.500 -0.033 0.000 2.075 429 R HA -0.170 4.170 4.340 -0.001 0.000 0.232 429 R C 2.223 178.526 176.300 0.003 0.000 1.126 429 R CA 1.471 57.560 56.100 -0.017 0.000 0.963 429 R CB -0.376 29.908 30.300 -0.026 0.000 0.858 429 R HN 0.224 nan 8.270 nan 0.000 0.435 430 M N 1.056 120.653 119.600 -0.004 0.000 2.117 430 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 430 M C 1.931 178.250 176.300 0.031 0.000 1.065 430 M CA 1.670 56.975 55.300 0.007 0.000 1.114 430 M CB -0.138 32.456 32.600 -0.008 0.000 1.361 430 M HN 0.052 nan 8.290 nan 0.000 0.408 431 I N -0.583 120.005 120.570 0.031 0.000 2.226 431 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 431 I C 2.381 178.597 176.117 0.165 0.000 1.100 431 I CA 1.374 62.716 61.300 0.070 0.000 1.374 431 I CB -1.249 36.787 38.000 0.060 0.000 1.057 431 I HN 0.509 nan 8.210 nan 0.000 0.413 432 G N 0.469 109.345 108.800 0.127 0.000 2.418 432 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 432 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 432 G C 1.859 176.860 174.900 0.169 0.000 1.158 432 G CA 0.836 46.019 45.100 0.139 0.000 0.771 432 G HN 0.494 nan 8.290 nan 0.000 0.545 433 A N 0.031 122.920 122.820 0.115 0.000 1.898 433 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 433 A C 2.546 180.218 177.584 0.147 0.000 1.181 433 A CA 1.706 53.811 52.037 0.113 0.000 0.620 433 A CB -0.981 18.059 19.000 0.067 0.000 0.819 433 A HN 0.410 nan 8.150 nan 0.000 0.442 434 C N -1.329 118.044 119.300 0.123 0.000 2.422 434 C HA -0.090 4.370 4.460 -0.001 0.000 0.279 434 C C 2.541 177.617 174.990 0.143 0.000 1.305 434 C CA 0.884 59.962 59.018 0.100 0.000 1.757 434 C CB -1.654 26.110 27.740 0.041 0.000 1.962 434 C HN 0.627 nan 8.230 nan 0.000 0.499 435 H N 0.718 119.887 119.070 0.165 0.000 2.319 435 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 435 H C 2.418 177.923 175.328 0.295 0.000 1.092 435 H CA 2.134 58.332 56.048 0.249 0.000 1.302 435 H CB -0.425 29.529 29.762 0.319 0.000 1.373 435 H HN 0.485 nan 8.280 nan 0.000 0.497 436 A N 0.644 123.755 122.820 0.486 0.000 1.883 436 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 436 A C 2.759 180.477 177.584 0.224 0.000 1.186 436 A CA 2.500 54.787 52.037 0.417 0.000 0.624 436 A CB -0.820 18.384 19.000 0.339 0.000 0.822 436 A HN 0.581 nan 8.150 nan 0.000 0.444 437 S N -0.779 115.023 115.700 0.170 0.000 2.423 437 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 437 S C 1.953 176.626 174.600 0.121 0.000 1.014 437 S CA 1.385 59.646 58.200 0.102 0.000 0.965 437 S CB -0.301 62.958 63.200 0.098 0.000 0.785 437 S HN 0.465 nan 8.310 nan 0.000 0.495 438 R N 0.523 121.123 120.500 0.166 0.000 2.090 438 R HA 0.202 4.541 4.340 -0.001 0.000 0.228 438 R C 1.816 178.205 176.300 0.147 0.000 1.110 438 R CA 1.118 57.330 56.100 0.186 0.000 0.973 438 R CB -1.115 29.257 30.300 0.120 0.000 0.869 438 R HN 0.497 nan 8.270 nan 0.000 0.440 439 F N 0.375 120.258 119.950 -0.112 0.000 2.216 439 F HA -0.067 4.460 4.527 -0.001 0.000 0.300 439 F C 1.442 177.133 175.800 -0.181 0.000 1.085 439 F CA 1.217 59.041 58.000 -0.294 0.000 1.326 439 F CB -0.069 38.356 39.000 -0.958 0.000 1.027 439 F HN -0.007 nan 8.300 nan 0.000 0.497 440 L N -0.821 120.310 121.223 -0.154 0.000 2.083 440 L HA -0.257 4.082 4.340 -0.001 0.000 0.209 440 L C 2.580 179.256 176.870 -0.323 0.000 1.083 440 L CA 1.195 55.874 54.840 -0.268 0.000 0.752 440 L CB -0.965 40.944 42.059 -0.249 0.000 0.899 440 L HN 0.206 nan 8.230 nan 0.000 0.433 441 H N -0.557 118.437 119.070 -0.128 0.000 2.395 441 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 441 H C 2.355 177.589 175.328 -0.156 0.000 1.070 441 H CA 1.314 57.294 56.048 -0.113 0.000 1.356 441 H CB -0.060 29.662 29.762 -0.068 0.000 1.401 441 H HN 0.385 nan 8.280 nan 0.000 0.524 442 M N 0.593 120.140 119.600 -0.089 0.000 2.117 442 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 442 M C 2.170 178.395 176.300 -0.125 0.000 1.065 442 M CA 1.535 56.747 55.300 -0.147 0.000 1.114 442 M CB -0.203 32.346 32.600 -0.085 0.000 1.361 442 M HN 0.077 nan 8.290 nan 0.000 0.408 443 K N -0.104 120.093 120.400 -0.339 0.000 2.147 443 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 443 K C 1.876 178.353 176.600 -0.206 0.000 1.049 443 K CA 1.034 57.093 56.287 -0.380 0.000 0.936 443 K CB -0.169 32.014 32.500 -0.527 0.000 0.722 443 K HN 0.181 nan 8.250 nan 0.000 0.446 444 V N 1.421 121.242 119.914 -0.154 0.000 2.407 444 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 444 V C 1.639 177.695 176.094 -0.062 0.000 1.041 444 V CA 1.613 63.856 62.300 -0.094 0.000 1.040 444 V CB -0.195 31.590 31.823 -0.064 0.000 0.671 444 V HN 0.285 nan 8.190 nan 0.000 0.455 445 E N -1.330 118.831 120.200 -0.064 0.000 2.447 445 E HA 0.053 4.403 4.350 -0.001 0.000 0.195 445 E C 0.266 176.807 176.600 -0.098 0.000 1.028 445 E CA 0.089 56.447 56.400 -0.071 0.000 0.876 445 E CB 0.256 29.909 29.700 -0.079 0.000 0.885 445 E HN 0.493 nan 8.360 nan 0.000 0.500 446 C N 2.899 122.151 119.300 -0.080 0.000 2.345 446 C HA 0.376 4.836 4.460 -0.001 0.000 0.323 446 C C -2.254 172.863 174.990 0.212 0.000 1.276 446 C CA -2.022 56.963 59.018 -0.055 0.000 1.543 446 C CB 1.090 28.575 27.740 -0.425 0.000 2.211 446 C HN 0.171 nan 8.230 nan 0.000 0.493 447 P HA 0.091 nan 4.420 nan 0.000 0.268 447 P C 0.766 178.278 177.300 0.354 0.000 1.204 447 P CA 0.489 63.698 63.100 0.182 0.000 0.768 447 P CB 0.612 32.381 31.700 0.116 0.000 0.842 448 T N 2.346 117.036 114.554 0.226 0.000 2.714 448 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 448 T C 1.247 176.176 174.700 0.382 0.000 1.036 448 T CA 1.990 64.234 62.100 0.240 0.000 1.148 448 T CB -0.504 68.400 68.868 0.060 0.000 0.856 448 T HN 0.541 nan 8.240 nan 0.000 0.462 449 E N 0.783 121.137 120.200 0.257 0.000 2.396 449 E HA -0.003 4.347 4.350 -0.001 0.000 0.200 449 E C 1.725 178.471 176.600 0.243 0.000 1.023 449 E CA 0.536 57.062 56.400 0.210 0.000 0.857 449 E CB -0.376 29.405 29.700 0.137 0.000 0.775 449 E HN 0.478 nan 8.360 nan 0.000 0.525 450 L N -0.475 120.947 121.223 0.331 0.000 2.585 450 L HA 0.163 4.503 4.340 -0.001 0.000 0.226 450 L C -0.143 176.849 176.870 0.203 0.000 1.113 450 L CA -0.294 54.688 54.840 0.238 0.000 0.876 450 L CB 0.201 42.420 42.059 0.267 0.000 1.072 450 L HN 0.045 nan 8.230 nan 0.000 0.468 451 F N 1.036 121.185 119.950 0.331 0.000 2.404 451 F HA 0.370 4.896 4.527 -0.001 0.000 0.358 451 F C -1.879 174.099 175.800 0.297 0.000 1.120 451 F CA -2.813 55.437 58.000 0.417 0.000 1.144 451 F CB -0.002 39.255 39.000 0.428 0.000 1.133 451 F HN -0.235 nan 8.300 nan 0.000 0.495 452 P HA 0.095 nan 4.420 nan 0.000 0.272 452 P C -1.735 175.750 177.300 0.309 0.000 1.230 452 P CA -1.046 62.212 63.100 0.264 0.000 0.788 452 P CB 0.353 32.147 31.700 0.156 0.000 0.949 453 P HA -0.198 nan 4.420 nan 0.000 0.214 453 P C 1.149 178.556 177.300 0.178 0.000 1.169 453 P CA 1.758 64.960 63.100 0.169 0.000 0.908 453 P CB -0.079 31.689 31.700 0.112 0.000 0.791 454 L N -2.273 119.051 121.223 0.169 0.000 2.156 454 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 454 L C 2.685 179.692 176.870 0.227 0.000 1.095 454 L CA 1.206 56.136 54.840 0.150 0.000 0.770 454 L CB -1.810 40.313 42.059 0.107 0.000 0.914 454 L HN -0.139 nan 8.230 nan 0.000 0.439 455 F N 0.329 120.361 119.950 0.138 0.000 2.120 455 F HA -0.254 4.273 4.527 -0.001 0.000 0.300 455 F C 2.127 178.082 175.800 0.259 0.000 1.095 455 F CA 1.537 59.662 58.000 0.208 0.000 1.249 455 F CB -0.485 38.683 39.000 0.280 0.000 0.995 455 F HN -0.015 nan 8.300 nan 0.000 0.480 456 L N -0.270 121.090 121.223 0.228 0.000 1.994 456 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 456 L C 2.478 179.361 176.870 0.023 0.000 1.071 456 L CA 1.829 56.746 54.840 0.128 0.000 0.745 456 L CB -0.965 41.206 42.059 0.187 0.000 0.892 456 L HN 0.046 nan 8.230 nan 0.000 0.431 457 E N 0.273 120.498 120.200 0.042 0.000 2.118 457 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 457 E C 2.104 178.655 176.600 -0.083 0.000 0.992 457 E CA 1.153 57.552 56.400 -0.002 0.000 0.804 457 E CB -0.331 29.378 29.700 0.015 0.000 0.741 457 E HN 0.198 nan 8.360 nan 0.000 0.458 458 V N -0.072 119.754 119.914 -0.147 0.000 2.370 458 V HA -0.266 3.854 4.120 -0.001 0.000 0.252 458 V C 1.573 177.296 176.094 -0.618 0.000 1.068 458 V CA 1.996 64.065 62.300 -0.384 0.000 1.061 458 V CB -0.533 30.991 31.823 -0.498 0.000 0.656 458 V HN 0.286 nan 8.190 nan 0.000 0.455 459 F N -1.200 118.506 119.950 -0.406 0.000 2.695 459 F HA 0.345 4.872 4.527 -0.001 0.000 0.303 459 F C 1.166 176.867 175.800 -0.166 0.000 1.091 459 F CA -0.530 57.259 58.000 -0.351 0.000 1.300 459 F CB -0.073 38.524 39.000 -0.671 0.000 1.071 459 F HN 0.066 nan 8.300 nan 0.000 0.578 460 E N 0.000 120.201 120.200 0.001 0.000 2.725 460 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 460 E CA 0.000 56.415 56.400 0.024 0.000 0.976 460 E CB 0.000 29.708 29.700 0.014 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440