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 2g0g_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.600 176.600 0.000 0.000 1.382 207 E CA 0.000 56.401 56.400 0.001 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 1.757 117.455 115.700 -0.004 0.000 2.440 208 S HA -0.171 4.297 4.470 -0.004 0.000 0.238 208 S C 1.625 176.225 174.600 -0.000 0.000 1.010 208 S CA 1.595 59.791 58.200 -0.005 0.000 0.972 208 S CB -0.077 63.117 63.200 -0.010 0.000 0.774 208 S HN 0.503 nan 8.310 nan 0.000 0.501 209 A N 2.265 125.087 122.820 0.003 0.000 1.898 209 A HA -0.017 4.301 4.320 -0.004 0.000 0.214 209 A C 1.974 179.566 177.584 0.013 0.000 1.183 209 A CA 1.304 53.345 52.037 0.007 0.000 0.622 209 A CB -0.631 18.372 19.000 0.005 0.000 0.824 209 A HN 0.576 nan 8.150 nan 0.000 0.444 210 D N 0.478 120.885 120.400 0.012 0.000 2.117 210 D HA -0.114 4.524 4.640 -0.004 0.000 0.198 210 D C 1.971 178.288 176.300 0.029 0.000 0.982 210 D CA 1.016 55.027 54.000 0.018 0.000 0.828 210 D CB -0.377 40.432 40.800 0.015 0.000 0.967 210 D HN 0.446 nan 8.370 nan 0.000 0.464 211 L N 0.560 121.797 121.223 0.023 0.000 2.056 211 L HA -0.111 4.227 4.340 -0.004 0.000 0.207 211 L C 2.529 179.419 176.870 0.034 0.000 1.078 211 L CA 0.840 55.697 54.840 0.028 0.000 0.749 211 L CB -0.242 41.824 42.059 0.010 0.000 0.901 211 L HN -0.097 nan 8.230 nan 0.000 0.433 212 R N 0.299 120.813 120.500 0.024 0.000 2.115 212 R HA -0.036 4.302 4.340 -0.004 0.000 0.230 212 R C 2.262 178.592 176.300 0.049 0.000 1.111 212 R CA 1.316 57.432 56.100 0.027 0.000 0.976 212 R CB -1.011 29.297 30.300 0.013 0.000 0.870 212 R HN 0.334 nan 8.270 nan 0.000 0.445 213 A N 1.087 123.937 122.820 0.050 0.000 1.930 213 A HA -0.105 4.212 4.320 -0.004 0.000 0.217 213 A C 2.134 179.786 177.584 0.112 0.000 1.175 213 A CA 0.942 53.019 52.037 0.067 0.000 0.627 213 A CB -0.447 18.578 19.000 0.040 0.000 0.815 213 A HN 0.201 nan 8.150 nan 0.000 0.443 214 L N -0.193 121.094 121.223 0.107 0.000 2.083 214 L HA -0.036 4.301 4.340 -0.004 0.000 0.209 214 L C 2.597 179.572 176.870 0.175 0.000 1.083 214 L CA 2.066 57.000 54.840 0.157 0.000 0.752 214 L CB -0.879 41.251 42.059 0.118 0.000 0.899 214 L HN 0.340 nan 8.230 nan 0.000 0.433 215 A N -0.778 122.117 122.820 0.126 0.000 1.873 215 A HA -0.150 4.168 4.320 -0.004 0.000 0.215 215 A C 2.243 179.920 177.584 0.156 0.000 1.186 215 A CA 1.481 53.588 52.037 0.116 0.000 0.616 215 A CB -0.452 18.583 19.000 0.058 0.000 0.823 215 A HN 0.338 nan 8.150 nan 0.000 0.442 216 K N -0.617 119.875 120.400 0.153 0.000 2.057 216 K HA -0.161 4.156 4.320 -0.004 0.000 0.206 216 K C 1.891 178.641 176.600 0.250 0.000 1.050 216 K CA 1.767 58.176 56.287 0.204 0.000 0.935 216 K CB -0.787 31.808 32.500 0.158 0.000 0.715 216 K HN 0.763 nan 8.250 nan 0.000 0.439 217 H N 1.296 120.442 119.070 0.126 0.000 2.289 217 H HA -0.068 4.485 4.556 -0.004 0.000 0.296 217 H C 1.953 177.367 175.328 0.143 0.000 1.091 217 H CA 1.978 58.090 56.048 0.106 0.000 1.274 217 H CB -0.392 29.410 29.762 0.066 0.000 1.364 217 H HN 0.043 nan 8.280 nan 0.000 0.490 218 L N -1.073 120.124 121.223 -0.043 0.000 2.093 218 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 218 L C 2.318 179.346 176.870 0.264 0.000 1.085 218 L CA 1.259 56.103 54.840 0.007 0.000 0.755 218 L CB -0.599 41.555 42.059 0.158 0.000 0.904 218 L HN 0.307 nan 8.230 nan 0.000 0.435 219 Y N 1.210 121.578 120.300 0.113 0.000 2.181 219 Y HA -0.290 4.257 4.550 -0.005 0.000 0.288 219 Y C 2.076 178.096 175.900 0.200 0.000 1.146 219 Y CA 1.779 59.957 58.100 0.130 0.000 1.164 219 Y CB -0.338 38.158 38.460 0.060 0.000 0.982 219 Y HN 0.202 nan 8.280 nan 0.000 0.515 220 D N -0.772 119.659 120.400 0.051 0.000 2.097 220 D HA -0.175 4.463 4.640 -0.004 0.000 0.195 220 D C 2.276 178.579 176.300 0.005 0.000 0.989 220 D CA 2.033 56.014 54.000 -0.031 0.000 0.827 220 D CB -0.117 40.717 40.800 0.057 0.000 0.966 220 D HN 0.328 nan 8.370 nan 0.000 0.456 221 S N -0.706 115.015 115.700 0.034 0.000 2.399 221 S HA -0.189 4.279 4.470 -0.004 0.000 0.231 221 S C 1.698 176.469 174.600 0.284 0.000 1.022 221 S CA 0.565 58.803 58.200 0.063 0.000 0.983 221 S CB -0.424 62.690 63.200 -0.144 0.000 0.803 221 S HN 0.382 nan 8.310 nan 0.000 0.480 222 Y N 2.432 122.900 120.300 0.279 0.000 2.133 222 Y HA -0.127 4.420 4.550 -0.005 0.000 0.287 222 Y C 2.017 177.985 175.900 0.113 0.000 1.134 222 Y CA 1.262 59.503 58.100 0.235 0.000 1.133 222 Y CB -0.316 38.228 38.460 0.141 0.000 0.987 222 Y HN 0.080 nan 8.280 nan 0.000 0.502 223 I N 0.908 121.524 120.570 0.077 0.000 2.208 223 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 223 I C 2.036 178.107 176.117 -0.077 0.000 1.097 223 I CA 1.738 63.001 61.300 -0.061 0.000 1.363 223 I CB -1.326 36.558 38.000 -0.193 0.000 1.051 223 I HN 0.305 nan 8.210 nan 0.000 0.413 224 K N 0.240 120.596 120.400 -0.074 0.000 2.283 224 K HA -0.023 4.294 4.320 -0.004 0.000 0.202 224 K C 1.969 178.460 176.600 -0.181 0.000 1.048 224 K CA 1.201 57.431 56.287 -0.096 0.000 0.948 224 K CB -0.046 32.414 32.500 -0.066 0.000 0.742 224 K HN 0.197 nan 8.250 nan 0.000 0.458 225 S N -0.138 115.373 115.700 -0.315 0.000 2.502 225 S HA 0.173 4.641 4.470 -0.004 0.000 0.215 225 S C -0.227 173.866 174.600 -0.846 0.000 1.009 225 S CA -0.013 57.810 58.200 -0.628 0.000 0.908 225 S CB 0.283 62.968 63.200 -0.858 0.000 0.801 225 S HN 0.058 nan 8.310 nan 0.000 0.505 226 F N 1.519 121.313 119.950 -0.260 0.000 2.513 226 F HA 0.431 4.955 4.527 -0.005 0.000 0.358 226 F C -2.229 173.448 175.800 -0.205 0.000 1.118 226 F CA -2.367 55.454 58.000 -0.298 0.000 1.037 226 F CB 1.322 39.995 39.000 -0.545 0.000 1.276 226 F HN -0.123 nan 8.300 nan 0.000 0.446 227 P HA -0.116 nan 4.420 nan 0.000 0.215 227 P C 0.295 177.615 177.300 0.033 0.000 1.157 227 P CA 0.818 63.922 63.100 0.007 0.000 0.859 227 P CB 0.471 32.173 31.700 0.004 0.000 0.786 228 L N 1.578 122.828 121.223 0.045 0.000 2.334 228 L HA 0.225 4.562 4.340 -0.004 0.000 0.286 228 L C 0.463 177.359 176.870 0.044 0.000 1.108 228 L CA -0.359 54.512 54.840 0.051 0.000 0.875 228 L CB -0.980 41.112 42.059 0.055 0.000 1.246 228 L HN -0.004 nan 8.230 nan 0.000 0.439 229 T N 0.238 114.832 114.554 0.067 0.000 2.788 229 T HA 0.190 4.537 4.350 -0.004 0.000 0.280 229 T C 1.157 175.935 174.700 0.131 0.000 0.984 229 T CA -0.150 62.017 62.100 0.112 0.000 0.972 229 T CB 0.890 69.863 68.868 0.176 0.000 1.039 229 T HN 0.585 nan 8.240 nan 0.000 0.530 230 K N 0.186 120.695 120.400 0.181 0.000 2.057 230 K HA -0.014 4.303 4.320 -0.004 0.000 0.206 230 K C 2.451 179.128 176.600 0.129 0.000 1.050 230 K CA 1.180 57.557 56.287 0.151 0.000 0.935 230 K CB -0.890 31.707 32.500 0.163 0.000 0.715 230 K HN 0.694 nan 8.250 nan 0.000 0.439 231 A N 1.447 124.351 122.820 0.139 0.000 1.877 231 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 231 A C 1.927 179.569 177.584 0.096 0.000 1.186 231 A CA 1.811 53.916 52.037 0.113 0.000 0.620 231 A CB -0.412 18.662 19.000 0.124 0.000 0.822 231 A HN 0.334 nan 8.150 nan 0.000 0.443 232 K N -0.416 120.043 120.400 0.099 0.000 2.057 232 K HA -0.036 4.282 4.320 -0.004 0.000 0.207 232 K C 2.292 178.942 176.600 0.084 0.000 1.049 232 K CA 1.098 57.435 56.287 0.083 0.000 0.931 232 K CB -0.318 32.229 32.500 0.078 0.000 0.714 232 K HN 0.437 nan 8.250 nan 0.000 0.440 233 A N 1.159 124.035 122.820 0.094 0.000 1.972 233 A HA -0.150 4.168 4.320 -0.004 0.000 0.219 233 A C 2.068 179.711 177.584 0.098 0.000 1.169 233 A CA 1.421 53.520 52.037 0.102 0.000 0.635 233 A CB -0.262 18.804 19.000 0.111 0.000 0.810 233 A HN 0.089 nan 8.150 nan 0.000 0.446 234 R N -0.587 119.967 120.500 0.089 0.000 2.200 234 R HA 0.218 4.555 4.340 -0.004 0.000 0.208 234 R C 2.174 178.509 176.300 0.059 0.000 1.033 234 R CA 1.081 57.227 56.100 0.076 0.000 1.000 234 R CB -0.520 29.824 30.300 0.073 0.000 0.906 234 R HN 0.456 nan 8.270 nan 0.000 0.462 235 A N 0.752 123.608 122.820 0.059 0.000 1.877 235 A HA -0.121 4.197 4.320 -0.004 0.000 0.216 235 A C 1.745 179.354 177.584 0.041 0.000 1.186 235 A CA 1.268 53.333 52.037 0.047 0.000 0.620 235 A CB -0.392 18.638 19.000 0.049 0.000 0.822 235 A HN 0.166 nan 8.150 nan 0.000 0.443 236 I N -0.196 120.406 120.570 0.054 0.000 2.353 236 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 236 I C 2.377 178.512 176.117 0.029 0.000 1.119 236 I CA 0.936 62.267 61.300 0.050 0.000 1.417 236 I CB -1.439 36.608 38.000 0.078 0.000 1.078 236 I HN 0.269 nan 8.210 nan 0.000 0.421 237 L N 0.050 121.298 121.223 0.041 0.000 2.072 237 L HA -0.149 4.189 4.340 -0.004 0.000 0.205 237 L C 2.554 179.412 176.870 -0.020 0.000 1.079 237 L CA 1.261 56.109 54.840 0.012 0.000 0.752 237 L CB -0.688 41.411 42.059 0.066 0.000 0.906 237 L HN 0.207 nan 8.230 nan 0.000 0.436 238 T N -1.099 113.457 114.554 0.003 0.000 2.701 238 T HA -0.018 4.330 4.350 -0.004 0.000 0.263 238 T C 1.418 176.108 174.700 -0.017 0.000 1.040 238 T CA 1.672 63.769 62.100 -0.005 0.000 1.147 238 T CB -0.074 68.800 68.868 0.010 0.000 0.865 238 T HN 0.619 nan 8.240 nan 0.000 0.426 239 G N 0.516 109.311 108.800 -0.009 0.000 2.336 239 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.194 239 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.194 239 G C 0.597 175.497 174.900 0.000 0.000 0.999 239 G CA 0.039 45.132 45.100 -0.012 0.000 0.669 239 G HN 0.433 nan 8.290 nan 0.000 0.482 240 K N 1.324 121.728 120.400 0.007 0.000 2.795 240 K HA 0.183 4.500 4.320 -0.004 0.000 0.223 240 K C 0.670 177.280 176.600 0.018 0.000 0.965 240 K CA 0.872 57.167 56.287 0.012 0.000 1.092 240 K CB -0.104 32.406 32.500 0.016 0.000 0.900 240 K HN 0.316 nan 8.250 nan 0.000 0.483 241 T N -1.198 113.366 114.554 0.017 0.000 2.926 241 T HA 0.197 4.545 4.350 -0.004 0.000 0.289 241 T C -0.371 174.339 174.700 0.017 0.000 1.054 241 T CA -0.543 61.570 62.100 0.022 0.000 1.015 241 T CB 1.829 70.714 68.868 0.029 0.000 1.167 241 T HN -0.019 nan 8.240 nan 0.000 0.526 242 T N 1.850 116.415 114.554 0.019 0.000 3.630 242 T HA 0.355 4.703 4.350 -0.004 0.000 0.238 242 T C -1.271 173.439 174.700 0.016 0.000 1.195 242 T CA -0.512 61.597 62.100 0.014 0.000 1.433 242 T CB -0.879 67.997 68.868 0.013 0.000 0.940 242 T HN 0.722 nan 8.240 nan 0.000 0.641 243 D N 2.212 122.622 120.400 0.018 0.000 3.937 243 D HA 0.073 4.711 4.640 -0.004 0.000 0.250 243 D C -0.625 175.690 176.300 0.025 0.000 1.434 243 D CA -0.770 53.243 54.000 0.020 0.000 0.834 243 D CB -0.550 40.268 40.800 0.029 0.000 1.395 243 D HN 0.753 nan 8.370 nan 0.000 0.778 244 K N -0.003 120.408 120.400 0.018 0.000 7.323 244 K HA -0.182 4.136 4.320 -0.004 0.000 0.689 244 K C -0.187 176.433 176.600 0.033 0.000 2.565 244 K CA 0.697 56.998 56.287 0.023 0.000 1.883 244 K CB -1.446 31.070 32.500 0.027 0.000 1.982 244 K HN 0.405 nan 8.250 nan 0.000 0.295 245 S N 2.998 118.711 115.700 0.022 0.000 2.568 245 S HA 0.339 4.806 4.470 -0.004 0.000 0.282 245 S C -1.376 173.255 174.600 0.052 0.000 1.338 245 S CA -0.589 57.621 58.200 0.016 0.000 1.045 245 S CB 0.245 63.432 63.200 -0.021 0.000 0.873 245 S HN 0.649 nan 8.310 nan 0.000 0.516 246 P HA 0.229 nan 4.420 nan 0.000 0.274 246 P C -0.787 176.615 177.300 0.170 0.000 1.237 246 P CA -0.637 62.548 63.100 0.141 0.000 0.793 246 P CB 0.284 32.086 31.700 0.171 0.000 0.977 247 F N 2.277 122.289 119.950 0.103 0.000 2.502 247 F HA 0.143 4.668 4.527 -0.004 0.000 0.371 247 F C 0.369 176.271 175.800 0.169 0.000 1.083 247 F CA -0.209 57.854 58.000 0.106 0.000 1.174 247 F CB 0.386 39.434 39.000 0.079 0.000 1.096 247 F HN 0.026 nan 8.300 nan 0.000 0.545 248 V N 9.084 128.812 119.914 -0.310 0.000 2.470 248 V HA 0.234 4.352 4.120 -0.004 0.000 0.276 248 V C -0.017 176.006 176.094 -0.118 0.000 1.040 248 V CA -0.300 61.975 62.300 -0.041 0.000 1.008 248 V CB 0.096 31.921 31.823 0.003 0.000 0.990 248 V HN 0.607 nan 8.190 nan 0.000 0.477 249 I N 8.754 129.389 120.570 0.108 0.000 2.312 249 I HA 0.320 4.488 4.170 -0.004 0.000 0.290 249 I C 0.188 176.254 176.117 -0.085 0.000 1.008 249 I CA -0.312 60.978 61.300 -0.016 0.000 1.226 249 I CB 0.930 38.925 38.000 -0.007 0.000 1.371 249 I HN 0.891 nan 8.210 nan 0.000 0.468 250 Y N 3.263 123.357 120.300 -0.343 0.000 2.448 250 Y HA 0.389 4.937 4.550 -0.004 0.000 0.257 250 Y C -0.295 175.395 175.900 -0.349 0.000 1.089 250 Y CA -0.797 57.145 58.100 -0.263 0.000 1.245 250 Y CB 0.102 38.512 38.460 -0.083 0.000 1.282 250 Y HN 0.517 nan 8.280 nan 0.000 0.529 251 D N -1.538 118.298 120.400 -0.940 0.000 2.768 251 D HA 0.167 4.805 4.640 -0.004 0.000 0.327 251 D C 0.536 176.518 176.300 -0.531 0.000 1.302 251 D CA -0.690 52.985 54.000 -0.542 0.000 0.897 251 D CB 0.463 41.044 40.800 -0.364 0.000 1.420 251 D HN -0.073 nan 8.370 nan 0.000 0.494 252 M N 0.159 119.672 119.600 -0.144 0.000 2.159 252 M HA 0.006 4.483 4.480 -0.004 0.000 0.263 252 M C 1.155 177.388 176.300 -0.110 0.000 1.063 252 M CA 1.617 56.890 55.300 -0.046 0.000 1.110 252 M CB -0.671 31.951 32.600 0.036 0.000 1.374 252 M HN 0.383 nan 8.290 nan 0.000 0.411 253 N N -0.659 117.949 118.700 -0.155 0.000 2.171 253 N HA -0.072 4.666 4.740 -0.004 0.000 0.184 253 N C 1.746 177.182 175.510 -0.123 0.000 1.021 253 N CA 1.721 54.698 53.050 -0.121 0.000 0.854 253 N CB -0.576 37.849 38.487 -0.102 0.000 0.994 253 N HN 0.495 nan 8.380 nan 0.000 0.426 254 S N 0.478 116.025 115.700 -0.255 0.000 2.428 254 S HA -0.028 4.440 4.470 -0.004 0.000 0.230 254 S C 2.001 176.614 174.600 0.021 0.000 1.014 254 S CA 0.346 58.473 58.200 -0.122 0.000 0.957 254 S CB -0.486 62.463 63.200 -0.419 0.000 0.784 254 S HN 0.266 nan 8.310 nan 0.000 0.499 255 L N 0.989 122.110 121.223 -0.169 0.000 2.005 255 L HA 0.149 4.486 4.340 -0.004 0.000 0.207 255 L C 2.607 179.461 176.870 -0.026 0.000 1.072 255 L CA 1.809 56.595 54.840 -0.091 0.000 0.744 255 L CB -0.543 41.444 42.059 -0.119 0.000 0.895 255 L HN 0.310 nan 8.230 nan 0.000 0.433 256 M N -0.972 118.605 119.600 -0.039 0.000 2.089 256 M HA -0.322 4.156 4.480 -0.004 0.000 0.257 256 M C 2.375 178.645 176.300 -0.050 0.000 1.071 256 M CA 2.666 57.946 55.300 -0.033 0.000 1.096 256 M CB -0.215 32.366 32.600 -0.031 0.000 1.330 256 M HN 0.506 nan 8.290 nan 0.000 0.403 257 M N -0.886 118.691 119.600 -0.039 0.000 2.175 257 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 257 M C 1.846 177.971 176.300 -0.292 0.000 1.063 257 M CA 1.862 57.109 55.300 -0.088 0.000 1.119 257 M CB -0.423 32.204 32.600 0.045 0.000 1.377 257 M HN 0.419 nan 8.290 nan 0.000 0.415 258 G N -0.171 108.470 108.800 -0.266 0.000 2.422 258 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.218 258 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.218 258 G C 1.231 175.975 174.900 -0.261 0.000 1.140 258 G CA 0.776 45.597 45.100 -0.464 0.000 0.775 258 G HN 0.555 nan 8.290 nan 0.000 0.545 259 E N 0.044 120.160 120.200 -0.140 0.000 2.042 259 E HA -0.040 4.308 4.350 -0.004 0.000 0.189 259 E C 1.800 178.327 176.600 -0.122 0.000 0.974 259 E CA 0.677 57.017 56.400 -0.099 0.000 0.806 259 E CB -0.081 29.587 29.700 -0.054 0.000 0.769 259 E HN 0.295 nan 8.360 nan 0.000 0.451 260 D N 0.650 120.977 120.400 -0.122 0.000 2.411 260 D HA -0.140 4.498 4.640 -0.004 0.000 0.226 260 D C 1.348 177.560 176.300 -0.146 0.000 0.988 260 D CA 0.567 54.499 54.000 -0.113 0.000 0.938 260 D CB 0.050 40.798 40.800 -0.087 0.000 0.883 260 D HN -0.149 nan 8.370 nan 0.000 0.525 261 K N 0.048 120.321 120.400 -0.212 0.000 2.574 261 K HA 0.047 4.364 4.320 -0.004 0.000 0.193 261 K C -0.066 176.445 176.600 -0.148 0.000 1.035 261 K CA 0.093 56.241 56.287 -0.232 0.000 0.982 261 K CB -0.372 31.908 32.500 -0.366 0.000 0.795 261 K HN 0.290 nan 8.250 nan 0.000 0.491 262 I N 1.639 122.128 120.570 -0.135 0.000 2.577 262 I HA -0.095 4.073 4.170 -0.004 0.000 0.299 262 I C 0.949 176.989 176.117 -0.129 0.000 1.157 262 I CA 0.613 61.825 61.300 -0.147 0.000 1.418 262 I CB 0.082 37.999 38.000 -0.138 0.000 1.467 262 I HN 0.138 nan 8.210 nan 0.000 0.624 263 K N 3.147 123.480 120.400 -0.112 0.000 2.770 263 K HA 0.180 4.498 4.320 -0.004 0.000 0.195 263 K C 0.619 177.205 176.600 -0.025 0.000 1.515 263 K CA 0.211 56.464 56.287 -0.056 0.000 1.199 263 K CB 0.698 33.200 32.500 0.004 0.000 1.681 263 K HN 0.360 nan 8.250 nan 0.000 0.586 264 F N 1.409 121.277 119.950 -0.137 0.000 2.925 264 F HA 0.252 4.777 4.527 -0.004 0.000 0.355 264 F C -0.232 175.504 175.800 -0.106 0.000 1.073 264 F CA -0.236 57.702 58.000 -0.102 0.000 1.127 264 F CB 1.079 40.059 39.000 -0.034 0.000 1.123 264 F HN -0.340 nan 8.300 nan 0.000 0.551 265 K N 1.208 121.616 120.400 0.014 0.000 2.235 265 K HA 0.316 4.634 4.320 -0.004 0.000 0.266 265 K C -1.128 175.382 176.600 -0.150 0.000 0.980 265 K CA -0.053 56.236 56.287 0.003 0.000 0.849 265 K CB 0.772 33.286 32.500 0.023 0.000 1.098 265 K HN 0.186 nan 8.250 nan 0.000 0.445 266 H N 1.464 120.535 119.070 0.002 0.000 2.580 266 H HA 0.487 5.040 4.556 -0.004 0.000 0.324 266 H C 0.026 175.339 175.328 -0.026 0.000 1.436 266 H CA -0.317 55.717 56.048 -0.023 0.000 1.464 266 H CB 0.792 30.538 29.762 -0.027 0.000 1.752 266 H HN 0.609 nan 8.280 nan 0.000 0.726 267 I N -2.616 118.020 120.570 0.110 0.000 3.145 267 I HA 0.474 4.642 4.170 -0.004 0.000 0.313 267 I C -0.284 175.832 176.117 -0.000 0.000 1.122 267 I CA -1.069 60.246 61.300 0.025 0.000 0.987 267 I CB 1.784 39.769 38.000 -0.025 0.000 1.236 267 I HN 0.587 nan 8.210 nan 0.000 0.453 268 T N -0.153 114.363 114.554 -0.063 0.000 2.817 268 T HA 0.516 4.863 4.350 -0.004 0.000 0.293 268 T C -2.439 172.134 174.700 -0.212 0.000 0.964 268 T CA -1.623 60.409 62.100 -0.112 0.000 1.085 268 T CB 0.276 69.081 68.868 -0.106 0.000 0.921 268 T HN 0.543 nan 8.240 nan 0.000 0.502 269 P HA 0.194 nan 4.420 nan 0.000 0.238 269 P C -0.454 176.731 177.300 -0.192 0.000 1.090 269 P CA 0.501 63.530 63.100 -0.118 0.000 0.944 269 P CB -0.583 31.098 31.700 -0.031 0.000 0.881 270 L N -0.143 120.979 121.223 -0.168 0.000 3.076 270 L HA 0.353 4.690 4.340 -0.004 0.000 0.298 270 L C -0.655 176.157 176.870 -0.097 0.000 0.928 270 L CA -1.170 53.581 54.840 -0.147 0.000 1.047 270 L CB 0.626 42.536 42.059 -0.248 0.000 1.632 270 L HN 0.149 nan 8.230 nan 0.000 0.356 271 Q N -0.110 119.647 119.800 -0.072 0.000 2.584 271 Q HA 0.323 4.661 4.340 -0.004 0.000 0.235 271 Q C -0.751 175.215 176.000 -0.056 0.000 1.079 271 Q CA -0.433 55.341 55.803 -0.049 0.000 0.977 271 Q CB 0.778 29.498 28.738 -0.029 0.000 1.293 271 Q HN 0.612 nan 8.270 nan 0.000 0.553 272 E N 0.585 120.760 120.200 -0.041 0.000 3.565 272 E HA -0.033 4.314 4.350 -0.004 0.000 0.475 272 E C -0.157 176.423 176.600 -0.032 0.000 0.425 272 E CA -0.507 55.868 56.400 -0.040 0.000 2.837 272 E CB -0.154 29.524 29.700 -0.036 0.000 2.245 272 E HN 0.711 nan 8.360 nan 0.000 0.509 273 Q N 1.665 121.449 119.800 -0.028 0.000 2.465 273 Q HA 0.005 4.343 4.340 -0.004 0.000 0.237 273 Q C 0.450 176.439 176.000 -0.017 0.000 1.288 273 Q CA 0.076 55.865 55.803 -0.022 0.000 0.888 273 Q CB 0.056 28.782 28.738 -0.021 0.000 1.570 273 Q HN 0.257 nan 8.270 nan 0.000 0.532 274 S N 2.893 118.585 115.700 -0.014 0.000 2.492 274 S HA 0.134 4.601 4.470 -0.004 0.000 0.218 274 S C 0.074 174.671 174.600 -0.005 0.000 1.016 274 S CA 0.246 58.441 58.200 -0.008 0.000 0.916 274 S CB 0.373 63.572 63.200 -0.003 0.000 0.791 274 S HN 0.420 nan 8.310 nan 0.000 0.513 275 K N 0.779 121.173 120.400 -0.010 0.000 2.054 275 K HA 0.345 4.662 4.320 -0.004 0.000 0.248 275 K C -0.522 176.059 176.600 -0.033 0.000 1.019 275 K CA -0.707 55.570 56.287 -0.015 0.000 0.855 275 K CB -0.132 32.364 32.500 -0.007 0.000 1.473 275 K HN 0.174 nan 8.250 nan 0.000 0.483 276 E N 0.575 120.743 120.200 -0.054 0.000 2.425 276 E HA 0.002 4.350 4.350 -0.004 0.000 0.258 276 E C 0.921 177.463 176.600 -0.097 0.000 1.151 276 E CA -0.084 56.270 56.400 -0.077 0.000 0.958 276 E CB 0.810 30.447 29.700 -0.104 0.000 0.968 276 E HN 0.203 nan 8.360 nan 0.000 0.451 277 V N 3.211 123.073 119.914 -0.086 0.000 2.223 277 V HA -0.309 3.809 4.120 -0.004 0.000 0.244 277 V C 2.218 178.216 176.094 -0.160 0.000 1.045 277 V CA 2.458 64.717 62.300 -0.069 0.000 1.000 277 V CB -1.081 30.738 31.823 -0.007 0.000 0.635 277 V HN 0.878 nan 8.190 nan 0.000 0.445 278 A N -0.231 122.422 122.820 -0.278 0.000 1.927 278 A HA -0.242 4.076 4.320 -0.004 0.000 0.220 278 A C 2.149 179.258 177.584 -0.791 0.000 1.185 278 A CA 2.355 54.069 52.037 -0.538 0.000 0.639 278 A CB -0.686 17.916 19.000 -0.663 0.000 0.820 278 A HN 0.568 nan 8.150 nan 0.000 0.451 279 I N -1.816 118.364 120.570 -0.651 0.000 2.617 279 I HA -0.122 4.045 4.170 -0.004 0.000 0.256 279 I C 2.615 178.692 176.117 -0.066 0.000 1.167 279 I CA 1.127 62.186 61.300 -0.402 0.000 1.469 279 I CB -0.252 37.600 38.000 -0.247 0.000 1.098 279 I HN 0.335 nan 8.210 nan 0.000 0.436 280 R N 1.073 121.522 120.500 -0.084 0.000 2.153 280 R HA -0.066 4.271 4.340 -0.004 0.000 0.218 280 R C 2.193 178.495 176.300 0.004 0.000 1.072 280 R CA 0.841 56.932 56.100 -0.015 0.000 0.990 280 R CB 0.189 30.476 30.300 -0.021 0.000 0.889 280 R HN 0.189 nan 8.270 nan 0.000 0.452 281 I N 0.353 120.913 120.570 -0.016 0.000 2.252 281 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 281 I C 2.099 178.232 176.117 0.026 0.000 1.102 281 I CA 1.145 62.450 61.300 0.008 0.000 1.385 281 I CB -1.280 36.714 38.000 -0.011 0.000 1.064 281 I HN 0.143 nan 8.210 nan 0.000 0.414 282 F N 2.200 122.070 119.950 -0.134 0.000 2.120 282 F HA -0.268 4.256 4.527 -0.004 0.000 0.300 282 F C 2.641 178.432 175.800 -0.016 0.000 1.095 282 F CA 1.839 59.787 58.000 -0.086 0.000 1.249 282 F CB -0.293 38.725 39.000 0.030 0.000 0.995 282 F HN 0.135 nan 8.300 nan 0.000 0.480 283 Q N -0.284 119.541 119.800 0.042 0.000 2.119 283 Q HA -0.061 4.277 4.340 -0.004 0.000 0.201 283 Q C 2.567 178.563 176.000 -0.007 0.000 0.972 283 Q CA 1.122 56.918 55.803 -0.011 0.000 0.847 283 Q CB -0.729 28.042 28.738 0.054 0.000 0.903 283 Q HN 0.587 nan 8.270 nan 0.000 0.433 284 G N 0.632 109.433 108.800 0.001 0.000 2.433 284 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.216 284 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.216 284 G C 1.486 176.413 174.900 0.045 0.000 1.186 284 G CA 1.110 46.226 45.100 0.027 0.000 0.779 284 G HN 0.390 nan 8.290 nan 0.000 0.543 285 C N 0.316 119.608 119.300 -0.014 0.000 2.432 285 C HA -0.040 4.418 4.460 -0.004 0.000 0.277 285 C C 2.808 177.780 174.990 -0.029 0.000 1.249 285 C CA 1.033 60.039 59.018 -0.021 0.000 1.725 285 C CB -1.072 26.627 27.740 -0.068 0.000 2.028 285 C HN 0.708 nan 8.230 nan 0.000 0.477 286 Q N 0.414 120.146 119.800 -0.113 0.000 2.047 286 Q HA -0.327 4.011 4.340 -0.004 0.000 0.211 286 Q C 2.047 178.042 176.000 -0.008 0.000 1.005 286 Q CA 2.418 58.165 55.803 -0.094 0.000 0.866 286 Q CB -0.637 27.965 28.738 -0.226 0.000 0.938 286 Q HN 0.625 nan 8.270 nan 0.000 0.414 287 F N 0.679 120.581 119.950 -0.079 0.000 2.161 287 F HA -0.156 4.370 4.527 -0.003 0.000 0.300 287 F C 2.412 178.169 175.800 -0.072 0.000 1.089 287 F CA 1.419 59.385 58.000 -0.057 0.000 1.282 287 F CB -0.047 38.941 39.000 -0.021 0.000 1.010 287 F HN 0.052 nan 8.300 nan 0.000 0.485 288 R N 0.280 120.831 120.500 0.084 0.000 2.092 288 R HA -0.088 4.250 4.340 -0.004 0.000 0.231 288 R C 2.424 178.662 176.300 -0.104 0.000 1.119 288 R CA 1.269 57.370 56.100 0.003 0.000 0.970 288 R CB -1.099 29.231 30.300 0.050 0.000 0.864 288 R HN 0.265 nan 8.270 nan 0.000 0.440 289 S N 0.335 115.972 115.700 -0.105 0.000 2.365 289 S HA -0.129 4.338 4.470 -0.004 0.000 0.225 289 S C 2.088 176.540 174.600 -0.246 0.000 1.039 289 S CA 1.564 59.676 58.200 -0.146 0.000 1.033 289 S CB -0.308 62.845 63.200 -0.078 0.000 0.887 289 S HN 0.081 nan 8.310 nan 0.000 0.447 290 V N 1.567 121.272 119.914 -0.348 0.000 2.469 290 V HA -0.202 3.916 4.120 -0.004 0.000 0.251 290 V C 2.313 178.165 176.094 -0.404 0.000 1.064 290 V CA 1.750 63.755 62.300 -0.490 0.000 1.066 290 V CB -0.599 30.732 31.823 -0.820 0.000 0.667 290 V HN 0.487 nan 8.190 nan 0.000 0.461 291 E N -0.394 119.591 120.200 -0.358 0.000 2.158 291 E HA -0.041 4.307 4.350 -0.004 0.000 0.191 291 E C 2.343 178.844 176.600 -0.164 0.000 0.982 291 E CA 0.919 57.169 56.400 -0.251 0.000 0.823 291 E CB -0.201 29.384 29.700 -0.192 0.000 0.766 291 E HN 0.597 nan 8.360 nan 0.000 0.468 292 A N 0.806 123.538 122.820 -0.147 0.000 1.877 292 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 292 A C 2.434 179.949 177.584 -0.115 0.000 1.186 292 A CA 1.158 53.139 52.037 -0.093 0.000 0.620 292 A CB -0.720 18.207 19.000 -0.121 0.000 0.822 292 A HN 0.117 nan 8.150 nan 0.000 0.443 293 V N 0.174 119.971 119.914 -0.194 0.000 2.287 293 V HA -0.374 3.744 4.120 -0.004 0.000 0.248 293 V C 2.692 178.688 176.094 -0.164 0.000 1.053 293 V CA 2.454 64.627 62.300 -0.210 0.000 1.027 293 V CB -1.066 30.597 31.823 -0.267 0.000 0.646 293 V HN 0.680 nan 8.190 nan 0.000 0.447 294 Q N -0.334 119.363 119.800 -0.171 0.000 2.050 294 Q HA -0.251 4.087 4.340 -0.004 0.000 0.202 294 Q C 2.266 178.175 176.000 -0.153 0.000 0.980 294 Q CA 1.928 57.641 55.803 -0.150 0.000 0.840 294 Q CB -0.272 28.374 28.738 -0.155 0.000 0.898 294 Q HN 0.707 nan 8.270 nan 0.000 0.424 295 E N 0.467 120.573 120.200 -0.156 0.000 2.049 295 E HA -0.211 4.137 4.350 -0.004 0.000 0.198 295 E C 2.016 178.478 176.600 -0.230 0.000 1.007 295 E CA 1.184 57.434 56.400 -0.251 0.000 0.809 295 E CB -0.108 29.490 29.700 -0.170 0.000 0.749 295 E HN 0.306 nan 8.360 nan 0.000 0.450 296 I N 1.261 121.825 120.570 -0.010 0.000 2.226 296 I HA -0.219 3.949 4.170 -0.004 0.000 0.245 296 I C 2.348 178.460 176.117 -0.007 0.000 1.100 296 I CA 1.422 62.776 61.300 0.090 0.000 1.374 296 I CB -1.793 36.218 38.000 0.018 0.000 1.057 296 I HN 0.120 nan 8.210 nan 0.000 0.413 297 T N 0.607 115.112 114.554 -0.081 0.000 2.635 297 T HA -0.259 4.089 4.350 -0.004 0.000 0.267 297 T C 1.846 176.483 174.700 -0.104 0.000 1.040 297 T CA 1.885 63.928 62.100 -0.096 0.000 1.156 297 T CB -0.314 68.504 68.868 -0.084 0.000 0.863 297 T HN 0.433 nan 8.240 nan 0.000 0.430 298 E N -0.249 119.878 120.200 -0.122 0.000 2.049 298 E HA -0.227 4.120 4.350 -0.004 0.000 0.198 298 E C 2.065 178.585 176.600 -0.133 0.000 1.007 298 E CA 1.344 57.663 56.400 -0.136 0.000 0.809 298 E CB -0.280 29.314 29.700 -0.176 0.000 0.749 298 E HN 0.635 nan 8.360 nan 0.000 0.450 299 Y N 0.719 120.856 120.300 -0.271 0.000 2.128 299 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 299 Y C 2.098 177.901 175.900 -0.161 0.000 1.154 299 Y CA 1.834 59.815 58.100 -0.199 0.000 1.149 299 Y CB -0.690 37.709 38.460 -0.102 0.000 0.976 299 Y HN 0.158 nan 8.280 nan 0.000 0.505 300 A N 0.608 123.292 122.820 -0.227 0.000 1.903 300 A HA -0.311 4.006 4.320 -0.004 0.000 0.219 300 A C 2.215 179.501 177.584 -0.497 0.000 1.191 300 A CA 2.408 54.122 52.037 -0.539 0.000 0.638 300 A CB -0.785 17.781 19.000 -0.722 0.000 0.823 300 A HN 0.557 nan 8.150 nan 0.000 0.451 301 K N -0.055 120.207 120.400 -0.228 0.000 2.360 301 K HA -0.104 4.213 4.320 -0.004 0.000 0.201 301 K C 2.012 178.598 176.600 -0.023 0.000 1.046 301 K CA 1.340 57.624 56.287 -0.004 0.000 0.940 301 K CB -0.142 32.371 32.500 0.022 0.000 0.748 301 K HN 0.659 nan 8.250 nan 0.000 0.465 302 S N 0.279 115.883 115.700 -0.160 0.000 2.575 302 S HA 0.104 4.571 4.470 -0.004 0.000 0.215 302 S C 0.631 175.188 174.600 -0.073 0.000 0.966 302 S CA -0.419 57.715 58.200 -0.109 0.000 0.911 302 S CB -0.119 62.958 63.200 -0.206 0.000 0.780 302 S HN 0.086 nan 8.310 nan 0.000 0.514 303 I N 3.483 123.950 120.570 -0.171 0.000 2.494 303 I HA 0.203 4.371 4.170 -0.004 0.000 0.289 303 I C -2.346 173.836 176.117 0.109 0.000 1.106 303 I CA -2.128 59.134 61.300 -0.064 0.000 1.369 303 I CB 0.381 38.304 38.000 -0.127 0.000 1.410 303 I HN 0.045 nan 8.210 nan 0.000 0.523 304 P HA -0.037 nan 4.420 nan 0.000 0.256 304 P C 0.851 178.213 177.300 0.104 0.000 1.173 304 P CA 0.889 64.053 63.100 0.108 0.000 0.768 304 P CB 0.394 32.140 31.700 0.076 0.000 0.758 305 G N 2.818 111.675 108.800 0.094 0.000 2.238 305 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.217 305 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.217 305 G C 0.796 175.744 174.900 0.080 0.000 0.996 305 G CA 0.049 45.191 45.100 0.069 0.000 0.632 305 G HN 0.471 nan 8.290 nan 0.000 0.503 306 F N 2.303 122.252 119.950 -0.001 0.000 2.102 306 F HA -0.003 4.525 4.527 0.002 0.000 0.298 306 F C 2.693 178.488 175.800 -0.009 0.000 1.105 306 F CA 3.042 61.038 58.000 -0.006 0.000 1.239 306 F CB -0.147 38.843 39.000 -0.016 0.000 0.991 306 F HN 0.431 nan 8.300 nan 0.000 0.474 307 V N -1.718 118.231 119.914 0.058 0.000 3.217 307 V HA -0.097 4.021 4.120 -0.004 0.000 0.264 307 V C 1.526 177.565 176.094 -0.093 0.000 1.135 307 V CA 1.644 63.926 62.300 -0.030 0.000 1.142 307 V CB -1.030 30.832 31.823 0.064 0.000 0.754 307 V HN 0.361 nan 8.190 nan 0.000 0.484 308 N N 0.829 119.483 118.700 -0.078 0.000 2.463 308 N HA 0.190 4.927 4.740 -0.004 0.000 0.181 308 N C 0.669 176.114 175.510 -0.109 0.000 1.078 308 N CA 0.307 53.315 53.050 -0.070 0.000 0.902 308 N CB 0.123 38.589 38.487 -0.036 0.000 0.970 308 N HN 0.472 nan 8.380 nan 0.000 0.451 309 L N 1.240 122.348 121.223 -0.192 0.000 2.464 309 L HA 0.050 4.388 4.340 -0.004 0.000 0.264 309 L C 0.762 177.525 176.870 -0.178 0.000 1.199 309 L CA -0.540 54.178 54.840 -0.203 0.000 0.818 309 L CB 0.288 42.152 42.059 -0.325 0.000 1.102 309 L HN 0.050 nan 8.230 nan 0.000 0.473 310 D N 0.568 120.891 120.400 -0.127 0.000 2.667 310 D HA -0.155 4.482 4.640 -0.004 0.000 0.226 310 D C 0.786 177.009 176.300 -0.128 0.000 1.137 310 D CA 0.046 53.986 54.000 -0.099 0.000 0.855 310 D CB 0.742 41.499 40.800 -0.071 0.000 1.194 310 D HN 0.372 nan 8.370 nan 0.000 0.492 311 L N 4.064 125.230 121.223 -0.095 0.000 2.056 311 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 311 L C 1.658 178.487 176.870 -0.069 0.000 1.078 311 L CA 1.567 56.353 54.840 -0.089 0.000 0.749 311 L CB -0.736 41.288 42.059 -0.057 0.000 0.901 311 L HN 0.557 nan 8.230 nan 0.000 0.433 312 N N -0.175 118.497 118.700 -0.046 0.000 2.120 312 N HA -0.199 4.539 4.740 -0.004 0.000 0.188 312 N C 1.351 176.849 175.510 -0.020 0.000 1.024 312 N CA 1.639 54.675 53.050 -0.022 0.000 0.852 312 N CB -0.472 38.008 38.487 -0.012 0.000 1.003 312 N HN 0.427 nan 8.380 nan 0.000 0.424 313 D N 1.587 121.958 120.400 -0.047 0.000 2.092 313 D HA -0.138 4.500 4.640 -0.004 0.000 0.193 313 D C 2.107 178.371 176.300 -0.059 0.000 0.994 313 D CA 0.956 54.927 54.000 -0.048 0.000 0.828 313 D CB -0.363 40.394 40.800 -0.071 0.000 0.963 313 D HN 0.369 nan 8.370 nan 0.000 0.450 314 Q N 0.198 119.890 119.800 -0.180 0.000 2.082 314 Q HA -0.167 4.171 4.340 -0.004 0.000 0.211 314 Q C 2.407 178.468 176.000 0.101 0.000 1.002 314 Q CA 1.374 57.039 55.803 -0.231 0.000 0.868 314 Q CB -0.301 28.211 28.738 -0.376 0.000 0.931 314 Q HN 0.191 nan 8.270 nan 0.000 0.414 315 V N 0.554 120.499 119.914 0.051 0.000 2.343 315 V HA -0.258 3.859 4.120 -0.004 0.000 0.247 315 V C 2.241 178.388 176.094 0.088 0.000 1.051 315 V CA 2.192 64.531 62.300 0.066 0.000 1.036 315 V CB -0.867 30.972 31.823 0.027 0.000 0.654 315 V HN 0.454 nan 8.190 nan 0.000 0.451 316 T N 0.348 114.964 114.554 0.104 0.000 2.746 316 T HA -0.119 4.228 4.350 -0.004 0.000 0.267 316 T C 1.871 176.722 174.700 0.252 0.000 1.039 316 T CA 1.428 63.639 62.100 0.186 0.000 1.142 316 T CB -0.272 68.683 68.868 0.145 0.000 0.866 316 T HN 0.298 nan 8.240 nan 0.000 0.444 317 L N 0.003 121.348 121.223 0.203 0.000 2.141 317 L HA -0.046 4.292 4.340 -0.004 0.000 0.209 317 L C 2.352 179.330 176.870 0.180 0.000 1.094 317 L CA 0.694 55.668 54.840 0.224 0.000 0.763 317 L CB -0.398 41.852 42.059 0.318 0.000 0.908 317 L HN 0.229 nan 8.230 nan 0.000 0.437 318 L N -0.010 121.304 121.223 0.153 0.000 2.068 318 L HA -0.140 4.197 4.340 -0.004 0.000 0.204 318 L C 2.532 179.370 176.870 -0.052 0.000 1.076 318 L CA 1.586 56.448 54.840 0.037 0.000 0.753 318 L CB -0.645 41.444 42.059 0.051 0.000 0.910 318 L HN 0.114 nan 8.230 nan 0.000 0.439 319 K N -1.456 118.915 120.400 -0.049 0.000 2.059 319 K HA -0.258 4.060 4.320 -0.004 0.000 0.212 319 K C 1.978 178.393 176.600 -0.307 0.000 1.050 319 K CA 2.184 58.347 56.287 -0.207 0.000 0.927 319 K CB -0.224 32.135 32.500 -0.235 0.000 0.714 319 K HN 0.305 nan 8.250 nan 0.000 0.447 320 Y N -1.297 118.971 120.300 -0.052 0.000 2.503 320 Y HA 0.170 4.718 4.550 -0.004 0.000 0.277 320 Y C 2.275 178.174 175.900 -0.003 0.000 1.102 320 Y CA 0.659 58.743 58.100 -0.026 0.000 1.261 320 Y CB 0.109 38.568 38.460 -0.001 0.000 1.096 320 Y HN 0.169 nan 8.280 nan 0.000 0.546 321 G N -0.943 107.913 108.800 0.092 0.000 2.511 321 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.217 321 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.217 321 G C 1.705 176.541 174.900 -0.106 0.000 1.133 321 G CA 0.679 45.785 45.100 0.010 0.000 0.792 321 G HN 0.237 nan 8.290 nan 0.000 0.539 322 V N 0.544 120.338 119.914 -0.200 0.000 2.343 322 V HA -0.175 3.942 4.120 -0.004 0.000 0.247 322 V C 2.522 178.324 176.094 -0.486 0.000 1.051 322 V CA 2.231 64.320 62.300 -0.353 0.000 1.036 322 V CB -0.510 31.050 31.823 -0.437 0.000 0.654 322 V HN 0.520 nan 8.190 nan 0.000 0.451 323 H N -0.160 118.702 119.070 -0.346 0.000 2.326 323 H HA -0.126 4.428 4.556 -0.004 0.000 0.301 323 H C 2.329 177.217 175.328 -0.734 0.000 1.081 323 H CA 1.830 57.532 56.048 -0.577 0.000 1.334 323 H CB -0.019 29.537 29.762 -0.343 0.000 1.385 323 H HN 0.491 nan 8.280 nan 0.000 0.504 324 E N 0.262 120.341 120.200 -0.203 0.000 2.097 324 E HA -0.176 4.172 4.350 -0.004 0.000 0.196 324 E C 1.802 178.267 176.600 -0.225 0.000 1.000 324 E CA 1.262 57.577 56.400 -0.141 0.000 0.804 324 E CB 0.040 29.715 29.700 -0.041 0.000 0.740 324 E HN 0.417 nan 8.360 nan 0.000 0.454 325 I N 0.686 121.106 120.570 -0.251 0.000 2.353 325 I HA -0.187 3.980 4.170 -0.004 0.000 0.248 325 I C 2.348 178.300 176.117 -0.275 0.000 1.119 325 I CA 1.095 62.260 61.300 -0.225 0.000 1.417 325 I CB -0.906 36.977 38.000 -0.195 0.000 1.078 325 I HN 0.157 nan 8.210 nan 0.000 0.421 326 I N 0.235 120.562 120.570 -0.406 0.000 2.179 326 I HA -0.343 3.825 4.170 -0.004 0.000 0.242 326 I C 2.651 178.582 176.117 -0.310 0.000 1.088 326 I CA 1.687 62.743 61.300 -0.407 0.000 1.357 326 I CB -0.526 37.164 38.000 -0.517 0.000 1.051 326 I HN 0.097 nan 8.210 nan 0.000 0.409 327 Y N 0.566 120.775 120.300 -0.152 0.000 2.263 327 Y HA -0.153 4.395 4.550 -0.003 0.000 0.292 327 Y C 2.868 178.683 175.900 -0.141 0.000 1.130 327 Y CA 0.963 58.953 58.100 -0.183 0.000 1.179 327 Y CB -1.780 36.483 38.460 -0.328 0.000 0.998 327 Y HN 0.086 nan 8.280 nan 0.000 0.532 328 T N 0.121 114.649 114.554 -0.043 0.000 2.720 328 T HA -0.213 4.135 4.350 -0.004 0.000 0.268 328 T C 1.862 176.544 174.700 -0.030 0.000 1.037 328 T CA 1.783 63.838 62.100 -0.074 0.000 1.144 328 T CB -0.322 68.558 68.868 0.020 0.000 0.864 328 T HN 0.309 nan 8.240 nan 0.000 0.444 329 M N 0.043 119.614 119.600 -0.049 0.000 2.514 329 M HA 0.195 4.673 4.480 -0.004 0.000 0.258 329 M C 1.924 178.218 176.300 -0.011 0.000 1.119 329 M CA 0.353 55.619 55.300 -0.056 0.000 1.111 329 M CB -0.062 32.414 32.600 -0.207 0.000 1.390 329 M HN 0.157 nan 8.290 nan 0.000 0.475 330 L N 0.723 121.954 121.223 0.013 0.000 2.217 330 L HA 0.094 4.432 4.340 -0.004 0.000 0.211 330 L C 2.374 179.288 176.870 0.072 0.000 1.107 330 L CA 1.494 56.358 54.840 0.040 0.000 0.783 330 L CB -0.667 41.428 42.059 0.059 0.000 0.919 330 L HN 0.164 nan 8.230 nan 0.000 0.442 331 A N -1.195 121.690 122.820 0.108 0.000 1.940 331 A HA -0.193 4.125 4.320 -0.004 0.000 0.219 331 A C 2.382 180.052 177.584 0.144 0.000 1.176 331 A CA 1.861 53.977 52.037 0.132 0.000 0.631 331 A CB -0.929 18.137 19.000 0.111 0.000 0.814 331 A HN 0.504 nan 8.150 nan 0.000 0.446 332 S N -0.531 115.250 115.700 0.134 0.000 2.440 332 S HA -0.025 4.443 4.470 -0.004 0.000 0.238 332 S C 1.311 175.989 174.600 0.130 0.000 1.010 332 S CA 1.196 59.478 58.200 0.136 0.000 0.972 332 S CB -0.275 62.996 63.200 0.118 0.000 0.774 332 S HN 0.549 nan 8.310 nan 0.000 0.501 333 L N -0.110 121.189 121.223 0.127 0.000 2.693 333 L HA 0.346 4.684 4.340 -0.004 0.000 0.235 333 L C 0.233 177.221 176.870 0.196 0.000 1.127 333 L CA -0.008 54.919 54.840 0.146 0.000 0.914 333 L CB -0.171 41.959 42.059 0.118 0.000 1.193 333 L HN 0.233 nan 8.230 nan 0.000 0.502 334 M N 0.695 120.417 119.600 0.203 0.000 2.528 334 M HA 0.327 4.805 4.480 -0.004 0.000 0.318 334 M C -0.491 175.977 176.300 0.280 0.000 1.195 334 M CA -0.380 55.092 55.300 0.287 0.000 1.000 334 M CB 1.834 34.604 32.600 0.283 0.000 1.615 334 M HN 0.087 nan 8.290 nan 0.000 0.469 335 N N 0.007 118.898 118.700 0.319 0.000 3.229 335 N HA 0.325 5.063 4.740 -0.004 0.000 0.315 335 N C -0.279 175.345 175.510 0.191 0.000 1.520 335 N CA -1.007 52.177 53.050 0.224 0.000 0.769 335 N CB 0.415 39.018 38.487 0.192 0.000 1.766 335 N HN 0.585 nan 8.380 nan 0.000 0.618 336 K N -1.497 118.966 120.400 0.105 0.000 2.362 336 K HA 0.000 4.318 4.320 -0.004 0.000 0.200 336 K C -0.357 176.203 176.600 -0.068 0.000 1.046 336 K CA 1.286 57.589 56.287 0.027 0.000 0.952 336 K CB -0.120 32.393 32.500 0.021 0.000 0.753 336 K HN 0.395 nan 8.250 nan 0.000 0.466 337 D N 0.441 120.854 120.400 0.022 0.000 2.324 337 D HA 0.135 4.772 4.640 -0.004 0.000 0.212 337 D C 0.956 177.251 176.300 -0.009 0.000 0.984 337 D CA 1.054 55.080 54.000 0.042 0.000 0.885 337 D CB 0.986 41.888 40.800 0.170 0.000 0.996 337 D HN 0.436 nan 8.370 nan 0.000 0.505 338 G N -0.493 108.327 108.800 0.034 0.000 2.348 338 G HA2 0.393 4.351 3.960 -0.004 0.000 0.296 338 G HA3 0.393 4.351 3.960 -0.004 0.000 0.296 338 G C -2.039 172.872 174.900 0.019 0.000 1.258 338 G CA -0.177 44.763 45.100 -0.267 0.000 0.868 338 G HN 0.062 nan 8.290 nan 0.000 0.488 339 V N 0.332 120.088 119.914 -0.263 0.000 2.888 339 V HA 0.651 4.769 4.120 -0.004 0.000 0.309 339 V C -0.517 175.550 176.094 -0.044 0.000 1.114 339 V CA -0.895 61.426 62.300 0.035 0.000 0.940 339 V CB 1.649 33.557 31.823 0.141 0.000 1.021 339 V HN 0.779 nan 8.190 nan 0.000 0.426 340 L N 6.843 128.172 121.223 0.177 0.000 2.453 340 L HA 0.426 4.763 4.340 -0.004 0.000 0.272 340 L C 0.014 176.962 176.870 0.131 0.000 1.182 340 L CA 0.230 55.198 54.840 0.213 0.000 0.858 340 L CB 0.677 42.866 42.059 0.218 0.000 1.120 340 L HN 0.654 nan 8.230 nan 0.000 0.474 341 I N -0.295 120.355 120.570 0.133 0.000 3.002 341 I HA 0.478 4.646 4.170 -0.004 0.000 0.310 341 I C 0.341 176.526 176.117 0.112 0.000 1.087 341 I CA -0.983 60.382 61.300 0.108 0.000 1.017 341 I CB 2.018 40.080 38.000 0.103 0.000 1.226 341 I HN 0.682 nan 8.210 nan 0.000 0.443 342 S N 0.816 116.574 115.700 0.096 0.000 3.356 342 S HA -0.227 4.240 4.470 -0.004 0.000 0.376 342 S C 0.263 174.919 174.600 0.093 0.000 0.924 342 S CA 1.152 59.407 58.200 0.092 0.000 1.316 342 S CB -2.075 61.175 63.200 0.083 0.000 0.922 342 S HN 1.084 nan 8.310 nan 0.000 0.553 343 E N -0.621 119.632 120.200 0.088 0.000 2.539 343 E HA -0.180 4.168 4.350 -0.004 0.000 0.253 343 E C 1.061 177.719 176.600 0.096 0.000 1.145 343 E CA 1.229 57.679 56.400 0.083 0.000 0.738 343 E CB -2.067 27.677 29.700 0.073 0.000 1.308 343 E HN 2.304 nan 8.360 nan 0.000 0.409 344 G N -0.213 108.656 108.800 0.114 0.000 2.153 344 G HA2 -0.429 3.529 3.960 -0.004 0.000 0.252 344 G HA3 -0.429 3.529 3.960 -0.004 0.000 0.252 344 G C 0.620 175.605 174.900 0.141 0.000 0.994 344 G CA 0.772 45.954 45.100 0.136 0.000 0.698 344 G HN 0.462 nan 8.290 nan 0.000 0.521 345 Q N -0.625 119.256 119.800 0.134 0.000 2.245 345 Q HA 0.279 4.617 4.340 -0.004 0.000 0.201 345 Q C 1.752 177.865 176.000 0.188 0.000 0.955 345 Q CA 0.964 56.850 55.803 0.139 0.000 0.870 345 Q CB 0.238 29.044 28.738 0.114 0.000 0.945 345 Q HN 0.653 nan 8.270 nan 0.000 0.461 346 G N -0.548 108.377 108.800 0.208 0.000 2.644 346 G HA2 0.548 4.506 3.960 -0.004 0.000 0.307 346 G HA3 0.548 4.506 3.960 -0.004 0.000 0.307 346 G C -1.775 173.320 174.900 0.325 0.000 1.250 346 G CA -0.508 44.755 45.100 0.272 0.000 0.996 346 G HN 0.117 nan 8.290 nan 0.000 0.489 347 F N 0.542 120.591 119.950 0.164 0.000 2.915 347 F HA 0.546 5.071 4.527 -0.004 0.000 0.350 347 F C -0.614 175.278 175.800 0.154 0.000 1.248 347 F CA -0.919 57.165 58.000 0.140 0.000 1.084 347 F CB 1.817 40.874 39.000 0.094 0.000 1.391 347 F HN 0.458 nan 8.300 nan 0.000 0.548 348 M N 6.601 126.021 119.600 -0.300 0.000 2.180 348 M HA 0.407 4.885 4.480 -0.004 0.000 0.350 348 M C -0.310 175.858 176.300 -0.220 0.000 1.125 348 M CA -0.374 54.877 55.300 -0.081 0.000 1.031 348 M CB 1.322 33.995 32.600 0.121 0.000 1.623 348 M HN 0.719 nan 8.290 nan 0.000 0.451 349 T N 1.371 115.916 114.554 -0.014 0.000 2.913 349 T HA 0.238 4.585 4.350 -0.004 0.000 0.297 349 T C 0.982 175.701 174.700 0.032 0.000 1.029 349 T CA -0.535 61.557 62.100 -0.013 0.000 1.104 349 T CB 1.206 70.164 68.868 0.149 0.000 0.964 349 T HN 0.951 nan 8.240 nan 0.000 0.532 350 R N 0.848 121.238 120.500 -0.183 0.000 2.091 350 R HA -0.136 4.202 4.340 -0.004 0.000 0.238 350 R C 2.050 178.315 176.300 -0.058 0.000 1.136 350 R CA 1.502 57.412 56.100 -0.317 0.000 0.959 350 R CB -0.181 29.613 30.300 -0.844 0.000 0.856 350 R HN 0.745 nan 8.270 nan 0.000 0.437 351 E N -0.018 120.182 120.200 0.001 0.000 2.118 351 E HA -0.209 4.138 4.350 -0.004 0.000 0.195 351 E C 1.647 178.350 176.600 0.172 0.000 0.992 351 E CA 0.923 57.369 56.400 0.077 0.000 0.804 351 E CB -0.347 29.404 29.700 0.085 0.000 0.741 351 E HN 0.296 nan 8.360 nan 0.000 0.458 352 F N 1.306 121.286 119.950 0.051 0.000 2.102 352 F HA -0.160 4.365 4.527 -0.004 0.000 0.298 352 F C 2.118 177.961 175.800 0.071 0.000 1.105 352 F CA 1.164 59.202 58.000 0.063 0.000 1.239 352 F CB -0.429 38.611 39.000 0.066 0.000 0.991 352 F HN -0.072 nan 8.300 nan 0.000 0.474 353 L N -0.249 120.963 121.223 -0.019 0.000 2.156 353 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 353 L C 2.524 179.384 176.870 -0.016 0.000 1.095 353 L CA 0.892 55.685 54.840 -0.078 0.000 0.770 353 L CB -0.719 41.425 42.059 0.142 0.000 0.914 353 L HN -0.069 nan 8.230 nan 0.000 0.439 354 K N 0.227 120.647 120.400 0.033 0.000 2.097 354 K HA -0.126 4.192 4.320 -0.004 0.000 0.206 354 K C 2.330 178.938 176.600 0.014 0.000 1.049 354 K CA 1.722 58.035 56.287 0.042 0.000 0.933 354 K CB -0.262 32.266 32.500 0.046 0.000 0.717 354 K HN 0.401 nan 8.250 nan 0.000 0.442 355 S N 0.283 115.976 115.700 -0.012 0.000 2.561 355 S HA 0.027 4.495 4.470 -0.004 0.000 0.225 355 S C 1.095 175.673 174.600 -0.036 0.000 0.977 355 S CA -0.148 58.050 58.200 -0.003 0.000 0.926 355 S CB -0.336 62.894 63.200 0.049 0.000 0.769 355 S HN 0.094 nan 8.310 nan 0.000 0.533 356 L N 1.845 123.015 121.223 -0.088 0.000 2.476 356 L HA 0.249 4.587 4.340 -0.004 0.000 0.264 356 L C 1.114 178.002 176.870 0.030 0.000 1.224 356 L CA -0.627 54.172 54.840 -0.068 0.000 0.821 356 L CB 0.205 42.207 42.059 -0.095 0.000 1.101 356 L HN 0.304 nan 8.230 nan 0.000 0.488 357 R N 1.534 122.066 120.500 0.053 0.000 2.583 357 R HA -0.130 4.208 4.340 -0.004 0.000 0.274 357 R C 1.143 177.520 176.300 0.127 0.000 0.998 357 R CA -0.106 56.047 56.100 0.088 0.000 1.081 357 R CB 0.455 30.814 30.300 0.098 0.000 0.940 357 R HN 0.554 nan 8.270 nan 0.000 0.413 358 K N 5.150 125.589 120.400 0.065 0.000 2.170 358 K HA -0.245 4.072 4.320 -0.004 0.000 0.217 358 K C -1.093 175.505 176.600 -0.003 0.000 0.877 358 K CA 2.906 59.208 56.287 0.025 0.000 0.997 358 K CB -1.328 31.172 32.500 0.001 0.000 0.964 358 K HN 0.719 nan 8.250 nan 0.000 0.519 359 P HA -0.134 nan 4.420 nan 0.000 0.214 359 P C 1.432 178.620 177.300 -0.186 0.000 1.163 359 P CA 1.763 64.732 63.100 -0.218 0.000 0.883 359 P CB -0.237 31.208 31.700 -0.427 0.000 0.788 360 F N 0.223 120.208 119.950 0.057 0.000 2.407 360 F HA 0.090 4.614 4.527 -0.004 0.000 0.299 360 F C 2.521 178.400 175.800 0.132 0.000 1.097 360 F CA 1.275 59.368 58.000 0.156 0.000 1.422 360 F CB -1.375 37.646 39.000 0.034 0.000 1.067 360 F HN -0.032 nan 8.300 nan 0.000 0.539 361 G N -0.844 108.077 108.800 0.202 0.000 2.848 361 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.208 361 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.208 361 G C 0.372 175.337 174.900 0.107 0.000 1.152 361 G CA 0.458 45.629 45.100 0.118 0.000 0.789 361 G HN 0.277 nan 8.290 nan 0.000 0.531 362 D N -1.426 119.035 120.400 0.101 0.000 2.503 362 D HA 0.189 4.827 4.640 -0.004 0.000 0.218 362 D C 1.127 177.461 176.300 0.055 0.000 1.183 362 D CA -0.536 53.492 54.000 0.046 0.000 0.827 362 D CB 0.238 41.017 40.800 -0.036 0.000 1.034 362 D HN 0.151 nan 8.370 nan 0.000 0.510 363 F N 0.408 120.369 119.950 0.019 0.000 2.128 363 F HA 0.132 4.656 4.527 -0.004 0.000 0.295 363 F C 1.918 177.742 175.800 0.041 0.000 1.100 363 F CA 1.185 59.200 58.000 0.025 0.000 1.260 363 F CB 0.152 39.204 39.000 0.087 0.000 1.009 363 F HN -0.065 nan 8.300 nan 0.000 0.476 364 M N -1.164 118.613 119.600 0.294 0.000 2.337 364 M HA 0.015 4.492 4.480 -0.004 0.000 0.256 364 M C 1.585 177.975 176.300 0.151 0.000 1.075 364 M CA 0.202 55.587 55.300 0.142 0.000 1.024 364 M CB 0.290 32.935 32.600 0.076 0.000 1.429 364 M HN -0.047 nan 8.290 nan 0.000 0.497 365 E N 1.556 121.899 120.200 0.238 0.000 2.058 365 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 365 E C -1.028 175.680 176.600 0.180 0.000 0.997 365 E CA 1.950 58.510 56.400 0.266 0.000 0.801 365 E CB -1.094 28.709 29.700 0.171 0.000 0.746 365 E HN 0.267 nan 8.360 nan 0.000 0.450 366 P HA -0.124 nan 4.420 nan 0.000 0.215 366 P C 0.748 178.063 177.300 0.024 0.000 1.153 366 P CA 1.667 64.785 63.100 0.030 0.000 0.853 366 P CB 0.052 31.723 31.700 -0.048 0.000 0.788 367 K N -1.587 118.779 120.400 -0.057 0.000 2.147 367 K HA -0.086 4.232 4.320 -0.004 0.000 0.205 367 K C 1.740 178.350 176.600 0.016 0.000 1.049 367 K CA 1.276 57.507 56.287 -0.093 0.000 0.936 367 K CB -1.024 31.341 32.500 -0.225 0.000 0.722 367 K HN 0.107 nan 8.250 nan 0.000 0.446 368 F N 1.273 121.293 119.950 0.116 0.000 2.128 368 F HA -0.078 4.447 4.527 -0.003 0.000 0.295 368 F C 1.977 177.839 175.800 0.104 0.000 1.100 368 F CA 1.187 59.251 58.000 0.107 0.000 1.260 368 F CB -0.437 38.611 39.000 0.081 0.000 1.009 368 F HN 0.081 nan 8.300 nan 0.000 0.476 369 E N -0.525 119.848 120.200 0.288 0.000 2.085 369 E HA -0.274 4.073 4.350 -0.004 0.000 0.194 369 E C 2.067 178.778 176.600 0.185 0.000 0.994 369 E CA 1.679 58.194 56.400 0.192 0.000 0.801 369 E CB -0.511 29.280 29.700 0.150 0.000 0.743 369 E HN 0.427 nan 8.360 nan 0.000 0.453 370 F N 1.464 121.455 119.950 0.069 0.000 2.102 370 F HA -0.157 4.368 4.527 -0.004 0.000 0.298 370 F C 2.220 178.086 175.800 0.111 0.000 1.105 370 F CA 1.463 59.500 58.000 0.062 0.000 1.239 370 F CB -0.425 38.574 39.000 -0.002 0.000 0.991 370 F HN -0.048 nan 8.300 nan 0.000 0.474 371 A N 0.161 122.944 122.820 -0.061 0.000 1.940 371 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 371 A C 2.267 179.830 177.584 -0.034 0.000 1.176 371 A CA 2.172 54.154 52.037 -0.092 0.000 0.631 371 A CB -1.455 17.627 19.000 0.136 0.000 0.814 371 A HN 0.340 nan 8.150 nan 0.000 0.446 372 V N -0.319 119.613 119.914 0.030 0.000 2.453 372 V HA -0.215 3.902 4.120 -0.004 0.000 0.247 372 V C 2.401 178.484 176.094 -0.019 0.000 1.048 372 V CA 2.239 64.561 62.300 0.037 0.000 1.049 372 V CB -0.583 31.278 31.823 0.064 0.000 0.672 372 V HN 0.539 nan 8.190 nan 0.000 0.457 373 K N -0.710 119.658 120.400 -0.053 0.000 2.062 373 K HA -0.104 4.213 4.320 -0.004 0.000 0.205 373 K C 2.087 178.608 176.600 -0.132 0.000 1.051 373 K CA 1.526 57.766 56.287 -0.079 0.000 0.941 373 K CB -0.291 32.177 32.500 -0.054 0.000 0.719 373 K HN 0.387 nan 8.250 nan 0.000 0.440 374 F N 2.655 122.352 119.950 -0.422 0.000 2.134 374 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 374 F C 1.705 177.348 175.800 -0.261 0.000 1.097 374 F CA 1.398 59.129 58.000 -0.448 0.000 1.264 374 F CB -0.058 38.462 39.000 -0.801 0.000 1.001 374 F HN 0.036 nan 8.300 nan 0.000 0.479 375 N N 0.588 119.271 118.700 -0.028 0.000 2.309 375 N HA -0.103 4.634 4.740 -0.004 0.000 0.182 375 N C 1.880 177.329 175.510 -0.101 0.000 1.018 375 N CA 1.110 54.140 53.050 -0.033 0.000 0.876 375 N CB -0.670 37.843 38.487 0.043 0.000 0.972 375 N HN 0.384 nan 8.380 nan 0.000 0.434 376 A N 0.864 123.616 122.820 -0.113 0.000 2.067 376 A HA -0.014 4.303 4.320 -0.004 0.000 0.219 376 A C 2.090 179.570 177.584 -0.173 0.000 1.158 376 A CA 0.611 52.581 52.037 -0.112 0.000 0.661 376 A CB -0.563 18.385 19.000 -0.086 0.000 0.801 376 A HN 0.236 nan 8.150 nan 0.000 0.452 377 L N -0.773 120.280 121.223 -0.282 0.000 2.456 377 L HA -0.096 4.242 4.340 -0.004 0.000 0.224 377 L C 0.267 176.933 176.870 -0.340 0.000 1.148 377 L CA 0.527 55.149 54.840 -0.364 0.000 0.825 377 L CB -0.640 41.072 42.059 -0.579 0.000 0.937 377 L HN 0.392 nan 8.230 nan 0.000 0.450 378 E N 0.404 120.460 120.200 -0.239 0.000 2.360 378 E HA -0.214 4.133 4.350 -0.004 0.000 0.238 378 E C -0.130 176.393 176.600 -0.130 0.000 1.186 378 E CA 0.567 56.887 56.400 -0.133 0.000 0.719 378 E CB -1.954 27.711 29.700 -0.057 0.000 1.236 378 E HN 0.468 nan 8.360 nan 0.000 0.386 379 L N 0.932 122.023 121.223 -0.220 0.000 2.418 379 L HA 0.202 4.539 4.340 -0.004 0.000 0.265 379 L C 1.142 178.013 176.870 0.000 0.000 1.143 379 L CA -0.194 54.549 54.840 -0.162 0.000 0.809 379 L CB 0.426 42.309 42.059 -0.293 0.000 1.124 379 L HN 0.086 nan 8.230 nan 0.000 0.456 380 D N -1.111 119.323 120.400 0.056 0.000 2.506 380 D HA 0.120 4.758 4.640 -0.004 0.000 0.254 380 D C 0.220 176.526 176.300 0.011 0.000 1.089 380 D CA -0.600 53.426 54.000 0.044 0.000 1.050 380 D CB 0.709 41.524 40.800 0.025 0.000 1.221 380 D HN 0.362 nan 8.370 nan 0.000 0.589 381 D N -0.562 119.861 120.400 0.037 0.000 2.117 381 D HA -0.169 4.469 4.640 -0.004 0.000 0.197 381 D C 1.904 178.105 176.300 -0.165 0.000 0.987 381 D CA 2.080 56.065 54.000 -0.025 0.000 0.829 381 D CB -0.122 40.852 40.800 0.291 0.000 0.961 381 D HN 0.513 nan 8.370 nan 0.000 0.460 382 S N 0.669 116.276 115.700 -0.155 0.000 2.419 382 S HA -0.145 4.323 4.470 -0.004 0.000 0.233 382 S C 1.457 175.971 174.600 -0.143 0.000 1.016 382 S CA 0.990 58.992 58.200 -0.329 0.000 0.974 382 S CB 0.012 62.870 63.200 -0.570 0.000 0.786 382 S HN 0.097 nan 8.310 nan 0.000 0.492 383 D N 1.804 122.157 120.400 -0.079 0.000 2.120 383 D HA 0.093 4.731 4.640 -0.004 0.000 0.202 383 D C 2.079 178.390 176.300 0.017 0.000 0.972 383 D CA 0.919 54.921 54.000 0.003 0.000 0.837 383 D CB -0.376 40.449 40.800 0.042 0.000 0.989 383 D HN 0.378 nan 8.370 nan 0.000 0.469 384 L N 1.251 122.449 121.223 -0.043 0.000 2.079 384 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 384 L C 2.644 179.477 176.870 -0.062 0.000 1.081 384 L CA 1.078 55.928 54.840 0.016 0.000 0.752 384 L CB -0.472 41.579 42.059 -0.012 0.000 0.896 384 L HN -0.034 nan 8.230 nan 0.000 0.433 385 A N 0.640 123.259 122.820 -0.335 0.000 1.883 385 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 385 A C 2.186 179.855 177.584 0.142 0.000 1.186 385 A CA 1.937 53.875 52.037 -0.164 0.000 0.624 385 A CB -0.720 18.213 19.000 -0.110 0.000 0.822 385 A HN 0.414 nan 8.150 nan 0.000 0.444 386 I N -2.125 118.533 120.570 0.146 0.000 2.439 386 I HA -0.138 4.030 4.170 -0.004 0.000 0.251 386 I C 2.308 178.570 176.117 0.243 0.000 1.139 386 I CA 1.073 62.492 61.300 0.199 0.000 1.438 386 I CB -0.382 37.720 38.000 0.170 0.000 1.085 386 I HN 0.381 nan 8.210 nan 0.000 0.427 387 F N 1.930 121.944 119.950 0.107 0.000 2.126 387 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 387 F C 2.158 178.031 175.800 0.122 0.000 1.096 387 F CA 1.529 59.605 58.000 0.128 0.000 1.255 387 F CB -0.228 38.861 39.000 0.148 0.000 0.997 387 F HN -0.109 nan 8.300 nan 0.000 0.479 388 I N 0.637 121.231 120.570 0.041 0.000 2.179 388 I HA -0.239 3.929 4.170 -0.004 0.000 0.242 388 I C 2.673 178.803 176.117 0.022 0.000 1.088 388 I CA 1.565 62.829 61.300 -0.060 0.000 1.357 388 I CB -1.196 36.789 38.000 -0.024 0.000 1.051 388 I HN 0.204 nan 8.210 nan 0.000 0.409 389 A N -0.309 122.616 122.820 0.174 0.000 1.908 389 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 389 A C 2.458 180.080 177.584 0.064 0.000 1.181 389 A CA 2.070 54.203 52.037 0.160 0.000 0.627 389 A CB -1.184 17.934 19.000 0.198 0.000 0.818 389 A HN 0.247 nan 8.150 nan 0.000 0.445 390 V N 0.433 120.373 119.914 0.043 0.000 2.287 390 V HA -0.324 3.794 4.120 -0.004 0.000 0.248 390 V C 2.438 178.497 176.094 -0.060 0.000 1.053 390 V CA 2.206 64.518 62.300 0.019 0.000 1.027 390 V CB -0.767 31.099 31.823 0.072 0.000 0.646 390 V HN 0.594 nan 8.190 nan 0.000 0.447 391 I N -0.401 120.052 120.570 -0.196 0.000 2.127 391 I HA -0.289 3.879 4.170 -0.004 0.000 0.241 391 I C 2.326 178.407 176.117 -0.060 0.000 1.075 391 I CA 1.992 63.184 61.300 -0.180 0.000 1.334 391 I CB -0.444 37.377 38.000 -0.299 0.000 1.040 391 I HN 0.228 nan 8.210 nan 0.000 0.405 392 I N 0.453 121.000 120.570 -0.038 0.000 2.208 392 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 392 I C 1.099 177.259 176.117 0.072 0.000 1.097 392 I CA 0.934 62.236 61.300 0.004 0.000 1.363 392 I CB -0.161 37.808 38.000 -0.052 0.000 1.051 392 I HN 0.177 nan 8.210 nan 0.000 0.413 393 L N 1.883 123.152 121.223 0.077 0.000 2.583 393 L HA 0.175 4.513 4.340 -0.004 0.000 0.239 393 L C 0.047 176.962 176.870 0.075 0.000 1.347 393 L CA 0.570 55.478 54.840 0.114 0.000 1.246 393 L CB -1.037 41.095 42.059 0.122 0.000 1.496 393 L HN 0.051 nan 8.230 nan 0.000 0.413 394 S N 0.107 115.844 115.700 0.063 0.000 2.429 394 S HA 0.395 4.862 4.470 -0.004 0.000 0.302 394 S C 1.289 175.908 174.600 0.031 0.000 1.115 394 S CA -0.429 57.795 58.200 0.040 0.000 1.095 394 S CB 1.738 64.957 63.200 0.031 0.000 0.987 394 S HN 0.624 nan 8.310 nan 0.000 0.474 395 G N 1.496 110.310 108.800 0.024 0.000 2.920 395 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.208 395 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.208 395 G C 0.596 175.491 174.900 -0.009 0.000 1.159 395 G CA -0.037 45.069 45.100 0.010 0.000 0.784 395 G HN 0.760 nan 8.290 nan 0.000 0.535 396 D N -0.100 120.291 120.400 -0.015 0.000 2.395 396 D HA 0.055 4.693 4.640 -0.004 0.000 0.226 396 D C 0.516 176.768 176.300 -0.081 0.000 1.146 396 D CA -0.540 53.440 54.000 -0.034 0.000 0.830 396 D CB 0.071 40.860 40.800 -0.019 0.000 0.958 396 D HN -0.109 nan 8.370 nan 0.000 0.501 397 R N 1.445 121.874 120.500 -0.118 0.000 2.389 397 R HA 0.332 4.670 4.340 -0.004 0.000 0.295 397 R C -2.357 173.758 176.300 -0.309 0.000 1.075 397 R CA -2.303 53.617 56.100 -0.301 0.000 1.005 397 R CB -0.467 29.666 30.300 -0.277 0.000 0.987 397 R HN 0.105 nan 8.270 nan 0.000 0.452 398 P HA -0.002 nan 4.420 nan 0.000 0.261 398 P C 0.563 177.779 177.300 -0.140 0.000 1.173 398 P CA 0.913 63.875 63.100 -0.231 0.000 0.760 398 P CB 0.431 32.009 31.700 -0.203 0.000 0.783 399 G N 1.774 110.543 108.800 -0.051 0.000 2.132 399 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.228 399 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.228 399 G C -0.111 174.787 174.900 -0.003 0.000 1.000 399 G CA -0.552 44.546 45.100 -0.003 0.000 0.693 399 G HN 0.437 nan 8.290 nan 0.000 0.515 400 L N -0.237 120.973 121.223 -0.021 0.000 2.418 400 L HA 0.521 4.859 4.340 -0.004 0.000 0.265 400 L C 1.831 178.694 176.870 -0.012 0.000 1.143 400 L CA -0.658 54.174 54.840 -0.014 0.000 0.809 400 L CB 1.019 43.065 42.059 -0.021 0.000 1.124 400 L HN 0.093 nan 8.230 nan 0.000 0.456 401 L N 0.989 122.204 121.223 -0.013 0.000 2.500 401 L HA 0.195 4.532 4.340 -0.004 0.000 0.219 401 L C -0.015 176.846 176.870 -0.015 0.000 1.057 401 L CA 0.275 55.107 54.840 -0.013 0.000 0.854 401 L CB 0.095 42.146 42.059 -0.014 0.000 1.078 401 L HN 0.576 nan 8.230 nan 0.000 0.480 402 N N -0.599 118.090 118.700 -0.019 0.000 2.776 402 N HA 0.219 4.956 4.740 -0.004 0.000 0.245 402 N C 0.682 176.184 175.510 -0.013 0.000 1.121 402 N CA -0.126 52.914 53.050 -0.017 0.000 0.852 402 N CB 1.741 40.213 38.487 -0.025 0.000 1.142 402 N HN -0.223 nan 8.380 nan 0.000 0.514 403 V N 1.052 120.961 119.914 -0.008 0.000 2.295 403 V HA -0.257 3.860 4.120 -0.004 0.000 0.246 403 V C 2.364 178.460 176.094 0.004 0.000 1.049 403 V CA 1.658 63.956 62.300 -0.002 0.000 1.024 403 V CB -0.240 31.581 31.823 -0.003 0.000 0.648 403 V HN 0.510 nan 8.190 nan 0.000 0.447 404 K N 1.033 121.435 120.400 0.003 0.000 2.009 404 K HA -0.129 4.189 4.320 -0.004 0.000 0.210 404 K C -0.117 176.489 176.600 0.010 0.000 1.049 404 K CA 2.032 58.323 56.287 0.007 0.000 0.929 404 K CB -1.561 30.942 32.500 0.005 0.000 0.714 404 K HN 0.419 nan 8.250 nan 0.000 0.440 405 P HA -0.142 nan 4.420 nan 0.000 0.218 405 P C 1.304 178.613 177.300 0.016 0.000 1.148 405 P CA 1.373 64.476 63.100 0.005 0.000 0.822 405 P CB -0.024 31.671 31.700 -0.008 0.000 0.784 406 I N 0.236 120.816 120.570 0.016 0.000 2.252 406 I HA -0.202 3.965 4.170 -0.004 0.000 0.245 406 I C 2.502 178.645 176.117 0.045 0.000 1.102 406 I CA 1.507 62.829 61.300 0.036 0.000 1.385 406 I CB -0.625 37.395 38.000 0.033 0.000 1.064 406 I HN -0.047 nan 8.210 nan 0.000 0.414 407 E N 0.630 120.851 120.200 0.034 0.000 2.106 407 E HA -0.216 4.132 4.350 -0.004 0.000 0.192 407 E C 1.656 178.282 176.600 0.043 0.000 0.984 407 E CA 1.186 57.610 56.400 0.039 0.000 0.806 407 E CB -0.115 29.603 29.700 0.031 0.000 0.750 407 E HN 0.439 nan 8.360 nan 0.000 0.458 408 D N 0.754 121.176 120.400 0.037 0.000 2.133 408 D HA -0.173 4.465 4.640 -0.004 0.000 0.195 408 D C 1.823 178.152 176.300 0.048 0.000 0.997 408 D CA 0.938 54.961 54.000 0.037 0.000 0.840 408 D CB -0.097 40.719 40.800 0.028 0.000 0.947 408 D HN 0.130 nan 8.370 nan 0.000 0.452 409 I N 0.606 121.209 120.570 0.055 0.000 2.233 409 I HA -0.167 4.001 4.170 -0.004 0.000 0.243 409 I C 2.415 178.579 176.117 0.078 0.000 1.093 409 I CA 0.881 62.222 61.300 0.069 0.000 1.380 409 I CB -1.377 36.674 38.000 0.085 0.000 1.067 409 I HN 0.098 nan 8.210 nan 0.000 0.413 410 Q N 0.414 120.261 119.800 0.078 0.000 2.096 410 Q HA -0.269 4.069 4.340 -0.004 0.000 0.204 410 Q C 2.083 178.139 176.000 0.093 0.000 0.982 410 Q CA 2.010 57.864 55.803 0.085 0.000 0.850 410 Q CB -0.116 28.668 28.738 0.075 0.000 0.901 410 Q HN 0.482 nan 8.270 nan 0.000 0.422 411 D N -0.196 120.252 120.400 0.080 0.000 2.123 411 D HA -0.195 4.443 4.640 -0.004 0.000 0.196 411 D C 1.603 177.950 176.300 0.077 0.000 0.992 411 D CA 1.436 55.484 54.000 0.080 0.000 0.833 411 D CB -0.068 40.768 40.800 0.061 0.000 0.954 411 D HN 0.226 nan 8.370 nan 0.000 0.455 412 N N -0.024 118.716 118.700 0.068 0.000 2.216 412 N HA -0.072 4.666 4.740 -0.004 0.000 0.183 412 N C 2.164 177.718 175.510 0.074 0.000 1.017 412 N CA 0.681 53.767 53.050 0.061 0.000 0.861 412 N CB -0.274 38.245 38.487 0.054 0.000 0.986 412 N HN 0.188 nan 8.380 nan 0.000 0.428 413 L N -0.071 121.208 121.223 0.092 0.000 2.141 413 L HA -0.080 4.258 4.340 -0.004 0.000 0.209 413 L C 2.132 179.083 176.870 0.135 0.000 1.094 413 L CA 0.590 55.497 54.840 0.112 0.000 0.763 413 L CB -0.339 41.791 42.059 0.119 0.000 0.908 413 L HN 0.243 nan 8.230 nan 0.000 0.437 414 L N -0.821 120.491 121.223 0.149 0.000 2.056 414 L HA -0.210 4.127 4.340 -0.004 0.000 0.207 414 L C 2.726 179.661 176.870 0.109 0.000 1.078 414 L CA 1.238 56.214 54.840 0.228 0.000 0.749 414 L CB -0.327 41.887 42.059 0.260 0.000 0.901 414 L HN 0.324 nan 8.230 nan 0.000 0.433 415 Q N -0.453 119.373 119.800 0.043 0.000 2.050 415 Q HA -0.214 4.124 4.340 -0.004 0.000 0.202 415 Q C 2.437 178.405 176.000 -0.055 0.000 0.980 415 Q CA 1.626 57.405 55.803 -0.040 0.000 0.840 415 Q CB -0.341 28.393 28.738 -0.008 0.000 0.898 415 Q HN 0.557 nan 8.270 nan 0.000 0.424 416 A N 1.125 123.951 122.820 0.010 0.000 1.892 416 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 416 A C 2.088 179.681 177.584 0.014 0.000 1.188 416 A CA 1.632 53.682 52.037 0.022 0.000 0.631 416 A CB -0.781 18.258 19.000 0.065 0.000 0.822 416 A HN 0.368 nan 8.150 nan 0.000 0.447 417 L N -0.011 121.247 121.223 0.057 0.000 2.027 417 L HA -0.133 4.205 4.340 -0.004 0.000 0.206 417 L C 2.294 179.143 176.870 -0.035 0.000 1.074 417 L CA 2.772 57.677 54.840 0.108 0.000 0.745 417 L CB -0.790 41.444 42.059 0.293 0.000 0.898 417 L HN 0.619 nan 8.230 nan 0.000 0.433 418 E N -0.730 119.267 120.200 -0.339 0.000 2.070 418 E HA -0.301 4.046 4.350 -0.004 0.000 0.197 418 E C 2.198 178.635 176.600 -0.271 0.000 1.004 418 E CA 1.890 57.894 56.400 -0.659 0.000 0.805 418 E CB -0.321 28.745 29.700 -1.057 0.000 0.744 418 E HN 0.448 nan 8.360 nan 0.000 0.451 419 L N 1.091 122.210 121.223 -0.174 0.000 2.056 419 L HA -0.181 4.157 4.340 -0.004 0.000 0.207 419 L C 2.461 179.299 176.870 -0.053 0.000 1.078 419 L CA 1.955 56.739 54.840 -0.094 0.000 0.749 419 L CB -0.632 41.387 42.059 -0.067 0.000 0.901 419 L HN 0.186 nan 8.230 nan 0.000 0.433 420 Q N -0.457 119.325 119.800 -0.030 0.000 2.135 420 Q HA -0.185 4.153 4.340 -0.004 0.000 0.204 420 Q C 2.015 178.029 176.000 0.024 0.000 0.981 420 Q CA 2.077 57.877 55.803 -0.006 0.000 0.856 420 Q CB -0.415 28.334 28.738 0.019 0.000 0.902 420 Q HN 0.617 nan 8.270 nan 0.000 0.425 421 L N -0.456 120.796 121.223 0.049 0.000 2.095 421 L HA -0.072 4.266 4.340 -0.004 0.000 0.204 421 L C 2.395 179.322 176.870 0.095 0.000 1.080 421 L CA 1.128 56.048 54.840 0.133 0.000 0.759 421 L CB -0.366 41.758 42.059 0.109 0.000 0.914 421 L HN 0.129 nan 8.230 nan 0.000 0.439 422 K N 0.381 120.790 120.400 0.015 0.000 2.032 422 K HA -0.179 4.138 4.320 -0.004 0.000 0.209 422 K C 2.066 178.660 176.600 -0.009 0.000 1.048 422 K CA 1.421 57.708 56.287 -0.001 0.000 0.927 422 K CB -0.256 32.222 32.500 -0.036 0.000 0.712 422 K HN 0.225 nan 8.250 nan 0.000 0.441 423 L N 0.478 121.683 121.223 -0.029 0.000 2.156 423 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 423 L C 2.083 178.898 176.870 -0.092 0.000 1.095 423 L CA 0.747 55.556 54.840 -0.052 0.000 0.770 423 L CB -0.295 41.732 42.059 -0.053 0.000 0.914 423 L HN 0.197 nan 8.230 nan 0.000 0.439 424 N N -1.107 117.517 118.700 -0.126 0.000 2.415 424 N HA -0.069 4.669 4.740 -0.004 0.000 0.176 424 N C 0.269 175.436 175.510 -0.572 0.000 1.042 424 N CA 0.687 53.540 53.050 -0.328 0.000 0.902 424 N CB 0.375 38.648 38.487 -0.356 0.000 0.986 424 N HN 0.285 nan 8.380 nan 0.000 0.447 425 H N -0.906 118.135 119.070 -0.047 0.000 2.514 425 H HA 0.223 4.777 4.556 -0.005 0.000 0.226 425 H C -1.911 173.396 175.328 -0.035 0.000 1.421 425 H CA -1.062 54.959 56.048 -0.044 0.000 1.394 425 H CB 1.475 31.206 29.762 -0.052 0.000 1.701 425 H HN 0.250 nan 8.280 nan 0.000 0.515 426 P HA -0.078 nan 4.420 nan 0.000 0.222 426 P C 0.933 178.243 177.300 0.017 0.000 1.153 426 P CA 0.866 63.974 63.100 0.014 0.000 0.798 426 P CB 0.600 32.293 31.700 -0.011 0.000 0.796 427 E N -0.205 120.008 120.200 0.021 0.000 2.482 427 E HA 0.021 4.369 4.350 -0.004 0.000 0.196 427 E C 0.590 177.200 176.600 0.017 0.000 1.047 427 E CA 0.042 56.451 56.400 0.015 0.000 0.869 427 E CB -0.020 29.686 29.700 0.010 0.000 0.836 427 E HN 0.058 nan 8.360 nan 0.000 0.520 428 S N 1.008 116.726 115.700 0.031 0.000 2.473 428 S HA 0.134 4.602 4.470 -0.004 0.000 0.312 428 S C -0.216 174.385 174.600 0.002 0.000 1.087 428 S CA -0.508 57.696 58.200 0.007 0.000 1.077 428 S CB 0.640 63.836 63.200 -0.007 0.000 1.065 428 S HN 0.072 nan 8.310 nan 0.000 0.510 429 S N 3.923 119.622 115.700 -0.003 0.000 2.549 429 S HA 0.104 4.572 4.470 -0.004 0.000 0.283 429 S C 0.620 175.222 174.600 0.004 0.000 1.320 429 S CA 0.050 58.253 58.200 0.004 0.000 1.058 429 S CB 0.055 63.255 63.200 0.001 0.000 0.882 429 S HN 0.825 nan 8.310 nan 0.000 0.498 430 Q N 1.512 121.326 119.800 0.025 0.000 2.437 430 Q HA -0.222 4.116 4.340 -0.004 0.000 0.274 430 Q C 0.689 176.704 176.000 0.025 0.000 1.165 430 Q CA 0.709 56.536 55.803 0.040 0.000 0.925 430 Q CB -1.991 26.761 28.738 0.024 0.000 1.327 430 Q HN 0.812 nan 8.270 nan 0.000 0.505 431 L N -0.641 120.591 121.223 0.014 0.000 2.043 431 L HA -0.161 4.176 4.340 -0.004 0.000 0.212 431 L C 1.838 178.714 176.870 0.011 0.000 1.075 431 L CA 2.314 57.132 54.840 -0.036 0.000 0.752 431 L CB -0.542 41.460 42.059 -0.095 0.000 0.891 431 L HN 0.370 nan 8.230 nan 0.000 0.432 432 F N 0.554 120.468 119.950 -0.060 0.000 2.043 432 F HA -0.291 4.232 4.527 -0.006 0.000 0.297 432 F C 2.386 178.178 175.800 -0.013 0.000 1.121 432 F CA 1.925 59.909 58.000 -0.028 0.000 1.199 432 F CB -1.099 37.902 39.000 0.001 0.000 0.968 432 F HN 0.173 nan 8.300 nan 0.000 0.478 433 A N 0.109 122.852 122.820 -0.128 0.000 1.892 433 A HA -0.268 4.050 4.320 -0.004 0.000 0.218 433 A C 2.308 179.806 177.584 -0.144 0.000 1.188 433 A CA 2.172 54.099 52.037 -0.182 0.000 0.631 433 A CB -0.861 18.106 19.000 -0.056 0.000 0.822 433 A HN 0.514 nan 8.150 nan 0.000 0.447 434 K N -1.195 119.144 120.400 -0.102 0.000 2.097 434 K HA -0.117 4.201 4.320 -0.004 0.000 0.206 434 K C 1.922 178.446 176.600 -0.127 0.000 1.049 434 K CA 1.394 57.621 56.287 -0.099 0.000 0.933 434 K CB -0.306 32.130 32.500 -0.106 0.000 0.717 434 K HN 0.419 nan 8.250 nan 0.000 0.442 435 L N 1.217 122.332 121.223 -0.179 0.000 2.072 435 L HA -0.089 4.248 4.340 -0.004 0.000 0.205 435 L C 1.808 178.634 176.870 -0.073 0.000 1.079 435 L CA 1.414 56.118 54.840 -0.227 0.000 0.752 435 L CB -0.238 41.633 42.059 -0.315 0.000 0.906 435 L HN 0.108 nan 8.230 nan 0.000 0.436 436 L N -0.957 120.201 121.223 -0.107 0.000 2.191 436 L HA -0.215 4.123 4.340 -0.004 0.000 0.212 436 L C 2.512 179.407 176.870 0.041 0.000 1.103 436 L CA 1.065 55.896 54.840 -0.016 0.000 0.769 436 L CB -0.563 41.366 42.059 -0.216 0.000 0.908 436 L HN 0.434 nan 8.230 nan 0.000 0.438 437 Q N -0.328 119.475 119.800 0.005 0.000 2.224 437 Q HA -0.140 4.197 4.340 -0.004 0.000 0.203 437 Q C 2.043 178.109 176.000 0.111 0.000 0.970 437 Q CA 0.816 56.641 55.803 0.037 0.000 0.865 437 Q CB 0.113 28.857 28.738 0.010 0.000 0.922 437 Q HN 0.299 nan 8.270 nan 0.000 0.445 438 K N 0.450 120.951 120.400 0.168 0.000 2.283 438 K HA -0.040 4.278 4.320 -0.004 0.000 0.202 438 K C 1.728 178.550 176.600 0.370 0.000 1.048 438 K CA 0.835 57.316 56.287 0.325 0.000 0.948 438 K CB -0.100 32.672 32.500 0.452 0.000 0.742 438 K HN 0.340 nan 8.250 nan 0.000 0.458 439 M N 0.613 120.408 119.600 0.325 0.000 2.435 439 M HA -0.159 4.319 4.480 -0.004 0.000 0.262 439 M C 2.065 178.443 176.300 0.129 0.000 1.065 439 M CA 1.760 57.203 55.300 0.237 0.000 1.076 439 M CB -0.430 32.285 32.600 0.192 0.000 1.403 439 M HN 0.233 nan 8.290 nan 0.000 0.454 440 T N -2.706 111.915 114.554 0.112 0.000 2.983 440 T HA -0.039 4.309 4.350 -0.004 0.000 0.250 440 T C 1.172 175.907 174.700 0.058 0.000 1.037 440 T CA 1.003 63.139 62.100 0.061 0.000 1.142 440 T CB -0.175 68.717 68.868 0.041 0.000 0.876 440 T HN 0.200 nan 8.240 nan 0.000 0.455 441 D N 2.002 122.469 120.400 0.112 0.000 2.116 441 D HA -0.073 4.564 4.640 -0.004 0.000 0.193 441 D C 2.081 178.367 176.300 -0.022 0.000 0.998 441 D CA 1.145 55.215 54.000 0.117 0.000 0.836 441 D CB -0.621 40.369 40.800 0.316 0.000 0.951 441 D HN 0.370 nan 8.370 nan 0.000 0.449 442 L N -0.168 121.017 121.223 -0.063 0.000 2.017 442 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 442 L C 2.513 179.349 176.870 -0.057 0.000 1.073 442 L CA 0.993 55.712 54.840 -0.202 0.000 0.745 442 L CB -0.275 41.730 42.059 -0.090 0.000 0.894 442 L HN -0.043 nan 8.230 nan 0.000 0.432 443 R N -0.319 120.180 120.500 -0.002 0.000 2.120 443 R HA -0.166 4.171 4.340 -0.004 0.000 0.234 443 R C 2.352 178.634 176.300 -0.031 0.000 1.123 443 R CA 1.238 57.343 56.100 0.009 0.000 0.975 443 R CB -0.262 30.032 30.300 -0.011 0.000 0.866 443 R HN 0.272 nan 8.270 nan 0.000 0.446 444 Q N 0.045 119.817 119.800 -0.047 0.000 2.083 444 Q HA -0.058 4.280 4.340 -0.004 0.000 0.198 444 Q C 1.923 177.876 176.000 -0.078 0.000 0.969 444 Q CA 1.107 56.875 55.803 -0.058 0.000 0.838 444 Q CB 0.008 28.722 28.738 -0.040 0.000 0.900 444 Q HN 0.357 nan 8.270 nan 0.000 0.436 445 I N 0.382 120.869 120.570 -0.138 0.000 2.248 445 I HA -0.249 3.918 4.170 -0.004 0.000 0.248 445 I C 2.361 178.384 176.117 -0.158 0.000 1.107 445 I CA 0.990 62.134 61.300 -0.260 0.000 1.373 445 I CB -1.134 36.539 38.000 -0.545 0.000 1.055 445 I HN 0.010 nan 8.210 nan 0.000 0.418 446 V N 0.981 120.917 119.914 0.037 0.000 2.323 446 V HA -0.221 3.896 4.120 -0.004 0.000 0.244 446 V C 2.768 178.967 176.094 0.174 0.000 1.041 446 V CA 2.203 64.632 62.300 0.215 0.000 1.025 446 V CB -1.124 30.896 31.823 0.329 0.000 0.656 446 V HN 0.572 nan 8.190 nan 0.000 0.451 447 T N -1.510 113.105 114.554 0.101 0.000 2.788 447 T HA -0.278 4.070 4.350 -0.004 0.000 0.268 447 T C 1.722 176.436 174.700 0.024 0.000 1.044 447 T CA 2.013 64.156 62.100 0.072 0.000 1.139 447 T CB -0.351 68.492 68.868 -0.043 0.000 0.867 447 T HN 0.530 nan 8.240 nan 0.000 0.454 448 E N 0.069 120.258 120.200 -0.019 0.000 2.031 448 E HA -0.215 4.132 4.350 -0.004 0.000 0.193 448 E C 2.124 178.669 176.600 -0.092 0.000 0.994 448 E CA 1.471 57.829 56.400 -0.069 0.000 0.800 448 E CB -0.255 29.391 29.700 -0.091 0.000 0.752 448 E HN 0.834 nan 8.360 nan 0.000 0.447 449 H N -0.565 118.417 119.070 -0.147 0.000 2.352 449 H HA -0.103 4.451 4.556 -0.003 0.000 0.299 449 H C 1.844 177.071 175.328 -0.168 0.000 1.097 449 H CA 1.908 57.860 56.048 -0.161 0.000 1.311 449 H CB 0.005 29.771 29.762 0.008 0.000 1.377 449 H HN 0.018 nan 8.280 nan 0.000 0.504 450 V N 0.625 120.564 119.914 0.041 0.000 2.626 450 V HA -0.219 3.898 4.120 -0.004 0.000 0.252 450 V C 2.194 178.218 176.094 -0.118 0.000 1.067 450 V CA 1.920 64.202 62.300 -0.030 0.000 1.081 450 V CB -0.468 31.416 31.823 0.100 0.000 0.686 450 V HN 0.536 nan 8.190 nan 0.000 0.468 451 Q N -0.913 118.813 119.800 -0.123 0.000 2.230 451 Q HA -0.122 4.216 4.340 -0.004 0.000 0.202 451 Q C 2.161 178.024 176.000 -0.229 0.000 0.963 451 Q CA 1.082 56.800 55.803 -0.141 0.000 0.866 451 Q CB -0.087 28.580 28.738 -0.119 0.000 0.931 451 Q HN 0.491 nan 8.270 nan 0.000 0.452 452 L N -0.003 121.006 121.223 -0.358 0.000 2.179 452 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 452 L C 1.691 178.282 176.870 -0.465 0.000 1.096 452 L CA 1.136 55.670 54.840 -0.509 0.000 0.779 452 L CB -0.330 41.200 42.059 -0.881 0.000 0.922 452 L HN 0.153 nan 8.230 nan 0.000 0.443 453 L N -0.446 120.529 121.223 -0.414 0.000 2.013 453 L HA -0.244 4.093 4.340 -0.004 0.000 0.212 453 L C 2.656 179.414 176.870 -0.187 0.000 1.073 453 L CA 1.616 56.298 54.840 -0.262 0.000 0.753 453 L CB -1.244 40.629 42.059 -0.309 0.000 0.890 453 L HN 0.344 nan 8.230 nan 0.000 0.432 454 Q N -0.819 118.878 119.800 -0.173 0.000 2.096 454 Q HA -0.134 4.203 4.340 -0.004 0.000 0.204 454 Q C 2.458 178.379 176.000 -0.132 0.000 0.982 454 Q CA 1.438 57.167 55.803 -0.122 0.000 0.850 454 Q CB -0.931 27.750 28.738 -0.096 0.000 0.901 454 Q HN 0.375 nan 8.270 nan 0.000 0.422 455 V N 0.861 120.670 119.914 -0.175 0.000 2.407 455 V HA -0.226 3.891 4.120 -0.004 0.000 0.248 455 V C 2.206 178.182 176.094 -0.196 0.000 1.055 455 V CA 1.172 63.364 62.300 -0.179 0.000 1.049 455 V CB -0.478 31.219 31.823 -0.211 0.000 0.662 455 V HN 0.184 nan 8.190 nan 0.000 0.455 456 I N -0.127 120.300 120.570 -0.238 0.000 2.361 456 I HA -0.207 3.961 4.170 -0.004 0.000 0.251 456 I C 2.315 178.348 176.117 -0.140 0.000 1.133 456 I CA 1.538 62.688 61.300 -0.251 0.000 1.413 456 I CB -0.501 37.330 38.000 -0.282 0.000 1.073 456 I HN 0.242 nan 8.210 nan 0.000 0.424 457 K N 0.026 120.368 120.400 -0.097 0.000 2.209 457 K HA -0.168 4.150 4.320 -0.004 0.000 0.204 457 K C 1.888 178.457 176.600 -0.052 0.000 1.048 457 K CA 1.170 57.424 56.287 -0.055 0.000 0.940 457 K CB -0.063 32.411 32.500 -0.043 0.000 0.729 457 K HN 0.311 nan 8.250 nan 0.000 0.451 458 K N -0.491 119.868 120.400 -0.069 0.000 2.308 458 K HA -0.004 4.313 4.320 -0.004 0.000 0.197 458 K C 1.892 178.460 176.600 -0.054 0.000 1.049 458 K CA 1.238 57.491 56.287 -0.056 0.000 0.991 458 K CB 0.548 33.013 32.500 -0.060 0.000 0.836 458 K HN 0.186 nan 8.250 nan 0.000 0.500 459 T N -2.017 112.493 114.554 -0.074 0.000 3.014 459 T HA 0.128 4.475 4.350 -0.004 0.000 0.250 459 T C 0.566 175.245 174.700 -0.035 0.000 1.060 459 T CA -0.032 62.031 62.100 -0.061 0.000 1.040 459 T CB 0.282 69.096 68.868 -0.091 0.000 0.971 459 T HN -0.172 nan 8.240 nan 0.000 0.497 460 E N 1.809 121.984 120.200 -0.042 0.000 2.264 460 E HA 0.574 4.921 4.350 -0.004 0.000 0.260 460 E C 0.674 177.273 176.600 -0.002 0.000 0.961 460 E CA -0.461 55.932 56.400 -0.011 0.000 0.834 460 E CB 1.804 31.489 29.700 -0.024 0.000 1.230 460 E HN 0.370 nan 8.360 nan 0.000 0.412 461 T N -2.215 112.347 114.554 0.012 0.000 3.440 461 T HA 0.231 4.579 4.350 -0.004 0.000 0.308 461 T C 0.147 174.863 174.700 0.028 0.000 1.249 461 T CA -0.593 61.516 62.100 0.016 0.000 0.903 461 T CB -0.164 68.714 68.868 0.016 0.000 2.240 461 T HN 0.200 nan 8.240 nan 0.000 0.546 462 D N 1.490 121.910 120.400 0.034 0.000 2.531 462 D HA 0.124 4.761 4.640 -0.004 0.000 0.239 462 D C 0.756 177.102 176.300 0.077 0.000 1.144 462 D CA 0.547 54.576 54.000 0.049 0.000 0.869 462 D CB 0.681 41.507 40.800 0.043 0.000 1.160 462 D HN 0.625 nan 8.370 nan 0.000 0.484 463 M N 0.568 120.229 119.600 0.102 0.000 3.033 463 M HA 0.131 4.609 4.480 -0.004 0.000 0.185 463 M C 0.151 176.552 176.300 0.168 0.000 1.978 463 M CA -0.458 54.948 55.300 0.176 0.000 1.443 463 M CB -0.225 32.507 32.600 0.219 0.000 1.152 463 M HN 0.262 nan 8.290 nan 0.000 0.605 464 S N 1.781 117.572 115.700 0.151 0.000 3.098 464 S HA -0.026 4.441 4.470 -0.004 0.000 0.854 464 S C -0.583 174.100 174.600 0.137 0.000 1.004 464 S CA -0.522 57.751 58.200 0.121 0.000 1.292 464 S CB -1.343 61.908 63.200 0.084 0.000 0.932 464 S HN 0.487 nan 8.310 nan 0.000 0.283 465 L N 3.594 124.900 121.223 0.138 0.000 2.431 465 L HA 0.530 4.868 4.340 -0.004 0.000 0.260 465 L C 1.617 178.584 176.870 0.161 0.000 1.098 465 L CA -0.281 54.653 54.840 0.157 0.000 0.800 465 L CB 0.418 42.591 42.059 0.191 0.000 1.210 465 L HN 1.015 nan 8.230 nan 0.000 0.465 466 H N 3.714 122.823 119.070 0.065 0.000 3.001 466 H HA 0.001 4.555 4.556 -0.004 0.000 0.334 466 H C -1.671 173.677 175.328 0.033 0.000 1.034 466 H CA -0.935 55.139 56.048 0.043 0.000 1.420 466 H CB 1.201 30.971 29.762 0.013 0.000 1.405 466 H HN 0.265 nan 8.280 nan 0.000 0.593 467 P HA -0.253 nan 4.420 nan 0.000 0.215 467 P C 1.902 179.311 177.300 0.180 0.000 1.163 467 P CA 1.115 64.248 63.100 0.055 0.000 0.894 467 P CB 0.174 31.828 31.700 -0.076 0.000 0.791 468 L N -0.686 120.762 121.223 0.375 0.000 2.012 468 L HA -0.152 4.185 4.340 -0.004 0.000 0.210 468 L C 2.560 179.446 176.870 0.026 0.000 1.073 468 L CA 1.777 56.699 54.840 0.136 0.000 0.748 468 L CB -1.522 40.551 42.059 0.023 0.000 0.891 468 L HN -0.169 nan 8.230 nan 0.000 0.431 469 L N -0.886 120.368 121.223 0.051 0.000 2.083 469 L HA -0.213 4.125 4.340 -0.004 0.000 0.209 469 L C 2.721 179.662 176.870 0.118 0.000 1.083 469 L CA 1.490 56.338 54.840 0.013 0.000 0.752 469 L CB -0.625 41.504 42.059 0.117 0.000 0.899 469 L HN 0.494 nan 8.230 nan 0.000 0.433 470 Q N 0.000 119.904 119.800 0.173 0.000 2.124 470 Q HA -0.255 4.083 4.340 -0.004 0.000 0.202 470 Q C 2.155 178.217 176.000 0.103 0.000 0.977 470 Q CA 1.506 57.416 55.803 0.179 0.000 0.850 470 Q CB 0.064 28.882 28.738 0.134 0.000 0.901 470 Q HN 0.465 nan 8.270 nan 0.000 0.429 471 E N 0.363 120.587 120.200 0.041 0.000 2.051 471 E HA -0.193 4.154 4.350 -0.004 0.000 0.192 471 E C 2.001 178.560 176.600 -0.068 0.000 0.991 471 E CA 1.083 57.478 56.400 -0.008 0.000 0.799 471 E CB -0.133 29.555 29.700 -0.018 0.000 0.748 471 E HN 0.428 nan 8.360 nan 0.000 0.449 472 I N 0.211 120.699 120.570 -0.137 0.000 2.286 472 I HA -0.276 3.892 4.170 -0.004 0.000 0.248 472 I C 1.925 177.882 176.117 -0.267 0.000 1.115 472 I CA 1.074 62.216 61.300 -0.263 0.000 1.392 472 I CB -0.286 37.482 38.000 -0.386 0.000 1.065 472 I HN 0.171 nan 8.210 nan 0.000 0.418 473 Y N 0.721 121.016 120.300 -0.009 0.000 2.457 473 Y HA 0.040 4.589 4.550 -0.003 0.000 0.292 473 Y C 1.351 177.213 175.900 -0.063 0.000 1.125 473 Y CA -0.022 58.060 58.100 -0.029 0.000 1.254 473 Y CB -0.438 38.039 38.460 0.029 0.000 1.012 473 Y HN -0.008 nan 8.280 nan 0.000 0.555 474 K N 2.334 122.781 120.400 0.078 0.000 2.477 474 K HA -0.175 4.142 4.320 -0.004 0.000 0.275 474 K C 0.237 176.837 176.600 0.001 0.000 1.054 474 K CA 0.947 57.256 56.287 0.036 0.000 1.135 474 K CB -0.086 32.423 32.500 0.014 0.000 0.854 474 K HN 0.551 nan 8.250 nan 0.000 0.484 475 D N 1.418 121.832 120.400 0.023 0.000 2.903 475 D HA -0.272 4.365 4.640 -0.004 0.000 0.228 475 D C -0.265 176.039 176.300 0.007 0.000 1.178 475 D CA 0.841 54.857 54.000 0.027 0.000 0.740 475 D CB -1.269 39.554 40.800 0.038 0.000 1.077 475 D HN 0.329 nan 8.370 nan 0.000 0.419 476 L N 1.380 122.571 121.223 -0.053 0.000 2.500 476 L HA 0.212 4.550 4.340 -0.004 0.000 0.272 476 L C 0.644 177.490 176.870 -0.040 0.000 1.149 476 L CA -0.626 54.100 54.840 -0.191 0.000 0.897 476 L CB -0.273 41.636 42.059 -0.250 0.000 1.178 476 L HN 0.171 nan 8.230 nan 0.000 0.473 477 Y N 0.000 120.378 120.300 0.130 0.000 2.660 477 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 477 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 477 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758