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 1erj_1_B DATA FIRST_RESID 283 DATA SEQUENCE HYLVPYNQRA NHSKPIPPFL LDLDSQSVPD ALKKQTNDYY ILYNPALPRE DATA SEQUENCE IDVELHKSLD HTSVVCCVKF SNDGEYLATG CNKTTQVYRV SDGSLVARLS DATA SEQUENCE DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DLYIRSVCFS PDGKFLATGA EDRLIRIWDI ENRKIVMILQ DATA SEQUENCE GHEQDIYSLD YFPSGDKLVS GSGDRTVRIW DLRTGQCSLT LSIEDGVTTV DATA SEQUENCE AVSPGDGKYI AAGSLDRAVR VWDSETGFLV ERLDXXXXXX TGHKDSVYSV DATA SEQUENCE VFTRDGQSVV SGSLDRSVKL WNLXXXXXXX XXXXXXXXTC EVTYIGHKDF DATA SEQUENCE VLSVATTQND EYILSGSKDR GVLFWDKKSG NPLLMLQGHR NSVISVAVAN DATA SEQUENCE GSSLGPEYNV FATGSGDCKA RIWKYKKI 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 283 H HA 0.000 nan 4.556 nan 0.000 0.296 283 H C 0.000 175.397 175.328 0.115 0.000 0.993 283 H CA 0.000 56.100 56.048 0.086 0.000 1.023 283 H CB 0.000 29.791 29.762 0.049 0.000 1.292 284 Y N 3.149 123.562 120.300 0.188 0.000 2.712 284 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 284 Y C -0.612 175.367 175.900 0.132 0.000 1.225 284 Y CA 0.583 58.764 58.100 0.135 0.000 1.499 284 Y CB 0.349 38.888 38.460 0.132 0.000 1.288 284 Y HN 0.460 nan 8.280 nan 0.000 0.575 285 L N 5.932 126.685 121.223 -0.783 0.000 2.434 285 L HA 0.400 4.740 4.340 0.000 0.000 0.260 285 L C -1.142 175.201 176.870 -0.878 0.000 0.983 285 L CA -1.485 53.016 54.840 -0.564 0.000 0.820 285 L CB 2.195 44.125 42.059 -0.216 0.000 1.361 285 L HN 0.289 nan 8.230 nan 0.000 0.410 286 V N 2.721 122.384 119.914 -0.417 0.000 2.470 286 V HA 0.158 4.278 4.120 0.000 0.000 0.276 286 V C -2.013 174.006 176.094 -0.124 0.000 1.040 286 V CA -1.165 61.005 62.300 -0.216 0.000 1.008 286 V CB 0.629 32.448 31.823 -0.006 0.000 0.990 286 V HN 0.563 nan 8.190 nan 0.000 0.477 287 P HA 0.057 nan 4.420 nan 0.000 0.271 287 P C 0.350 177.663 177.300 0.022 0.000 1.220 287 P CA -0.145 62.942 63.100 -0.022 0.000 0.768 287 P CB 0.305 31.997 31.700 -0.013 0.000 0.848 288 Y N 4.579 124.847 120.300 -0.054 0.000 2.348 288 Y HA -0.302 4.248 4.550 0.000 0.000 0.285 288 Y C 1.700 177.570 175.900 -0.050 0.000 1.173 288 Y CA 2.061 60.133 58.100 -0.048 0.000 1.263 288 Y CB -0.384 38.055 38.460 -0.036 0.000 0.974 288 Y HN 0.388 nan 8.280 nan 0.000 0.547 289 N N -0.465 118.199 118.700 -0.060 0.000 2.463 289 N HA -0.103 4.637 4.740 0.000 0.000 0.181 289 N C 0.692 176.114 175.510 -0.146 0.000 1.078 289 N CA 0.809 53.784 53.050 -0.125 0.000 0.902 289 N CB -0.236 38.243 38.487 -0.014 0.000 0.970 289 N HN 0.563 nan 8.380 nan 0.000 0.451 290 Q N -0.075 119.649 119.800 -0.127 0.000 2.155 290 Q HA 0.293 4.633 4.340 0.000 0.000 0.220 290 Q C 1.068 176.976 176.000 -0.154 0.000 0.819 290 Q CA -0.395 55.342 55.803 -0.110 0.000 1.032 290 Q CB 0.722 29.435 28.738 -0.042 0.000 1.151 290 Q HN 0.291 nan 8.270 nan 0.000 0.487 291 R N 0.733 121.097 120.500 -0.228 0.000 2.080 291 R HA -0.142 4.199 4.340 0.000 0.000 0.236 291 R C 2.093 178.203 176.300 -0.317 0.000 1.137 291 R CA 1.719 57.653 56.100 -0.278 0.000 0.943 291 R CB -0.253 29.847 30.300 -0.333 0.000 0.846 291 R HN 0.168 nan 8.270 nan 0.000 0.431 292 A N 1.388 124.032 122.820 -0.293 0.000 2.014 292 A HA -0.089 4.232 4.320 0.000 0.000 0.218 292 A C 0.971 178.420 177.584 -0.224 0.000 1.163 292 A CA 0.112 51.975 52.037 -0.289 0.000 0.652 292 A CB -0.462 18.386 19.000 -0.254 0.000 0.808 292 A HN 0.234 nan 8.150 nan 0.000 0.449 293 N N 0.095 118.694 118.700 -0.170 0.000 2.315 293 N HA -0.122 4.619 4.740 0.000 0.000 0.270 293 N C 0.642 176.095 175.510 -0.097 0.000 1.329 293 N CA 0.524 53.512 53.050 -0.103 0.000 0.860 293 N CB 0.102 38.544 38.487 -0.076 0.000 1.095 293 N HN 0.561 nan 8.380 nan 0.000 0.487 294 H N 1.595 120.589 119.070 -0.127 0.000 2.462 294 H HA 0.015 4.571 4.556 0.000 0.000 0.292 294 H C 1.208 176.501 175.328 -0.059 0.000 1.049 294 H CA 1.628 57.611 56.048 -0.108 0.000 1.334 294 H CB 0.371 30.072 29.762 -0.102 0.000 1.404 294 H HN 0.535 nan 8.280 nan 0.000 0.544 295 S N 0.650 116.364 115.700 0.024 0.000 2.602 295 S HA 0.121 4.591 4.470 0.000 0.000 0.246 295 S C 0.039 174.623 174.600 -0.025 0.000 1.009 295 S CA -0.915 57.292 58.200 0.011 0.000 1.052 295 S CB -0.396 62.835 63.200 0.052 0.000 0.778 295 S HN 0.374 nan 8.310 nan 0.000 0.455 296 K N 1.604 121.973 120.400 -0.052 0.000 2.107 296 K HA 0.499 4.819 4.320 0.000 0.000 0.251 296 K C -2.535 174.028 176.600 -0.061 0.000 1.012 296 K CA -1.817 54.456 56.287 -0.022 0.000 0.920 296 K CB -0.435 32.085 32.500 0.033 0.000 1.033 296 K HN 0.109 nan 8.250 nan 0.000 0.478 297 P HA 0.155 nan 4.420 nan 0.000 0.276 297 P C -0.310 176.865 177.300 -0.209 0.000 1.252 297 P CA -0.519 62.481 63.100 -0.167 0.000 0.802 297 P CB 0.531 32.095 31.700 -0.226 0.000 1.035 298 I N 1.959 122.427 120.570 -0.169 0.000 2.556 298 I HA 0.130 4.301 4.170 0.000 0.000 0.284 298 I C -1.901 174.074 176.117 -0.237 0.000 1.114 298 I CA -2.175 59.033 61.300 -0.153 0.000 1.418 298 I CB -0.400 37.527 38.000 -0.121 0.000 1.394 298 I HN 0.189 nan 8.210 nan 0.000 0.552 299 P HA 0.117 nan 4.420 nan 0.000 0.268 299 P C -1.927 175.299 177.300 -0.124 0.000 1.204 299 P CA -0.861 62.155 63.100 -0.141 0.000 0.768 299 P CB 0.090 31.849 31.700 0.099 0.000 0.842 300 P HA -0.204 nan 4.420 nan 0.000 0.217 300 P C 1.012 178.353 177.300 0.069 0.000 1.148 300 P CA 1.269 64.389 63.100 0.033 0.000 0.834 300 P CB -0.448 31.318 31.700 0.111 0.000 0.783 301 F N -2.004 117.950 119.950 0.007 0.000 2.699 301 F HA 0.100 4.627 4.527 0.000 0.000 0.298 301 F C 1.231 177.014 175.800 -0.028 0.000 1.154 301 F CA 0.803 58.797 58.000 -0.011 0.000 1.457 301 F CB -0.900 38.081 39.000 -0.031 0.000 1.106 301 F HN -0.172 nan 8.300 nan 0.000 0.585 302 L N 0.522 121.379 121.223 -0.611 0.000 2.731 302 L HA 0.233 4.573 4.340 0.000 0.000 0.240 302 L C 2.604 179.322 176.870 -0.253 0.000 1.120 302 L CA 0.373 54.875 54.840 -0.563 0.000 0.913 302 L CB 0.069 41.678 42.059 -0.750 0.000 1.213 302 L HN 0.290 nan 8.230 nan 0.000 0.515 303 L N -1.631 119.492 121.223 -0.166 0.000 2.201 303 L HA -0.050 4.290 4.340 0.000 0.000 0.212 303 L C 0.900 177.735 176.870 -0.059 0.000 1.105 303 L CA 1.876 56.660 54.840 -0.094 0.000 0.775 303 L CB -0.465 41.556 42.059 -0.064 0.000 0.913 303 L HN 0.185 nan 8.230 nan 0.000 0.440 304 D N -0.774 119.600 120.400 -0.043 0.000 2.440 304 D HA 0.379 5.019 4.640 0.000 0.000 0.252 304 D C 0.436 176.740 176.300 0.005 0.000 1.180 304 D CA -0.410 53.582 54.000 -0.013 0.000 0.894 304 D CB 1.058 41.859 40.800 0.002 0.000 1.111 304 D HN 0.327 nan 8.370 nan 0.000 0.544 305 L N 1.760 122.991 121.223 0.014 0.000 2.737 305 L HA 0.116 4.456 4.340 0.000 0.000 0.246 305 L C 1.012 177.953 176.870 0.118 0.000 1.153 305 L CA 0.177 55.059 54.840 0.069 0.000 0.920 305 L CB -0.920 41.176 42.059 0.060 0.000 1.090 305 L HN 0.376 nan 8.230 nan 0.000 0.430 306 D N -0.222 120.207 120.400 0.048 0.000 2.317 306 D HA 0.518 5.158 4.640 0.000 0.000 0.252 306 D C 1.196 177.458 176.300 -0.064 0.000 1.174 306 D CA 0.411 54.405 54.000 -0.009 0.000 0.866 306 D CB 1.247 42.037 40.800 -0.017 0.000 1.127 306 D HN 0.398 nan 8.370 nan 0.000 0.467 307 S N 0.224 115.776 115.700 -0.247 0.000 2.527 307 S HA 0.355 4.825 4.470 0.000 0.000 0.222 307 S C 1.844 176.318 174.600 -0.210 0.000 0.985 307 S CA 1.245 59.233 58.200 -0.353 0.000 0.921 307 S CB 0.008 62.596 63.200 -1.020 0.000 0.772 307 S HN 1.000 nan 8.310 nan 0.000 0.529 308 Q N 0.836 120.542 119.800 -0.157 0.000 2.297 308 Q HA 0.564 4.904 4.340 0.000 0.000 0.265 308 Q C 1.056 177.023 176.000 -0.055 0.000 0.904 308 Q CA 0.475 56.218 55.803 -0.100 0.000 0.969 308 Q CB -0.983 27.702 28.738 -0.088 0.000 1.115 308 Q HN 0.998 nan 8.270 nan 0.000 0.433 309 S N -3.466 112.210 115.700 -0.041 0.000 2.551 309 S HA 0.225 4.695 4.470 0.000 0.000 0.276 309 S C 0.148 174.749 174.600 0.001 0.000 1.051 309 S CA 0.565 58.756 58.200 -0.015 0.000 1.377 309 S CB -0.268 62.928 63.200 -0.006 0.000 1.208 309 S HN 0.367 nan 8.310 nan 0.000 0.656 310 V N 3.971 123.885 119.914 0.000 0.000 2.498 310 V HA 0.457 4.577 4.120 0.000 0.000 0.279 310 V C -2.271 173.831 176.094 0.013 0.000 1.048 310 V CA -1.565 60.748 62.300 0.022 0.000 0.967 310 V CB 0.382 32.233 31.823 0.046 0.000 0.988 310 V HN 0.230 nan 8.190 nan 0.000 0.473 311 P HA 0.024 nan 4.420 nan 0.000 0.265 311 P C 0.691 177.996 177.300 0.009 0.000 1.187 311 P CA -0.068 63.037 63.100 0.008 0.000 0.766 311 P CB 0.433 32.137 31.700 0.007 0.000 0.820 312 D N 2.475 122.877 120.400 0.003 0.000 2.172 312 D HA -0.255 4.385 4.640 0.000 0.000 0.196 312 D C 1.329 177.632 176.300 0.005 0.000 0.999 312 D CA 2.082 56.085 54.000 0.004 0.000 0.856 312 D CB -0.834 39.964 40.800 -0.003 0.000 0.934 312 D HN 0.366 nan 8.370 nan 0.000 0.453 313 A N -0.074 122.740 122.820 -0.011 0.000 2.119 313 A HA 0.128 4.448 4.320 0.000 0.000 0.217 313 A C 2.298 179.854 177.584 -0.047 0.000 1.153 313 A CA 0.423 52.438 52.037 -0.037 0.000 0.692 313 A CB -0.427 18.546 19.000 -0.046 0.000 0.799 313 A HN 0.331 nan 8.150 nan 0.000 0.458 314 L N -1.237 119.987 121.223 0.002 0.000 2.769 314 L HA 0.309 4.649 4.340 0.000 0.000 0.240 314 L C 0.708 177.694 176.870 0.194 0.000 1.163 314 L CA 0.289 55.154 54.840 0.041 0.000 0.962 314 L CB 0.011 42.064 42.059 -0.010 0.000 1.258 314 L HN 0.314 nan 8.230 nan 0.000 0.513 315 K N 0.928 121.443 120.400 0.192 0.000 2.536 315 K HA 0.710 5.030 4.320 0.000 0.000 0.269 315 K C -1.224 175.512 176.600 0.227 0.000 0.965 315 K CA -0.809 55.617 56.287 0.230 0.000 0.860 315 K CB 2.203 34.784 32.500 0.134 0.000 1.423 315 K HN -0.037 nan 8.250 nan 0.000 0.438 316 K N 1.896 122.439 120.400 0.238 0.000 2.545 316 K HA 0.362 4.682 4.320 0.000 0.000 0.252 316 K C -1.303 175.376 176.600 0.132 0.000 0.948 316 K CA -0.311 56.093 56.287 0.196 0.000 0.827 316 K CB 1.647 34.319 32.500 0.287 0.000 1.128 316 K HN 0.697 nan 8.250 nan 0.000 0.429 317 Q N 2.432 122.258 119.800 0.044 0.000 2.375 317 Q HA 0.442 4.782 4.340 0.000 0.000 0.271 317 Q C -1.163 174.757 176.000 -0.134 0.000 1.074 317 Q CA -0.574 55.216 55.803 -0.021 0.000 0.808 317 Q CB 2.233 30.965 28.738 -0.011 0.000 1.327 317 Q HN 0.850 nan 8.270 nan 0.000 0.441 318 T N -1.399 112.999 114.554 -0.260 0.000 2.804 318 T HA 0.295 4.645 4.350 0.000 0.000 0.290 318 T C 0.716 175.315 174.700 -0.168 0.000 1.099 318 T CA -0.552 61.394 62.100 -0.257 0.000 1.011 318 T CB 0.599 69.198 68.868 -0.449 0.000 1.291 318 T HN 0.736 nan 8.240 nan 0.000 0.523 319 N N 0.212 118.851 118.700 -0.102 0.000 2.459 319 N HA -0.088 4.652 4.740 0.000 0.000 0.181 319 N C 0.437 175.945 175.510 -0.004 0.000 1.046 319 N CA 0.913 53.940 53.050 -0.038 0.000 0.904 319 N CB -0.310 38.165 38.487 -0.020 0.000 0.964 319 N HN 0.598 nan 8.380 nan 0.000 0.444 320 D N -0.726 119.664 120.400 -0.017 0.000 2.366 320 D HA 0.062 4.702 4.640 0.000 0.000 0.205 320 D C -0.052 176.409 176.300 0.267 0.000 1.022 320 D CA 0.430 54.499 54.000 0.115 0.000 0.868 320 D CB 0.394 41.304 40.800 0.183 0.000 0.953 320 D HN 0.472 nan 8.370 nan 0.000 0.514 321 Y N -1.076 119.322 120.300 0.164 0.000 2.774 321 Y HA 0.432 4.982 4.550 0.000 0.000 0.346 321 Y C -1.856 174.170 175.900 0.212 0.000 1.222 321 Y CA -1.948 56.254 58.100 0.169 0.000 1.088 321 Y CB 0.234 38.828 38.460 0.224 0.000 1.354 321 Y HN -0.112 nan 8.280 nan 0.000 0.455 322 Y N 0.288 120.705 120.300 0.195 0.000 2.562 322 Y HA 0.907 5.457 4.550 0.000 0.000 0.345 322 Y C -1.832 174.135 175.900 0.112 0.000 1.045 322 Y CA -2.095 56.057 58.100 0.086 0.000 1.028 322 Y CB 1.786 40.252 38.460 0.010 0.000 1.297 322 Y HN 0.686 nan 8.280 nan 0.000 0.463 323 I N 3.673 124.337 120.570 0.157 0.000 2.509 323 I HA 0.423 4.593 4.170 0.000 0.000 0.293 323 I C -1.049 175.020 176.117 -0.079 0.000 1.020 323 I CA -0.948 60.283 61.300 -0.114 0.000 1.088 323 I CB 2.132 39.967 38.000 -0.275 0.000 1.267 323 I HN 0.544 nan 8.210 nan 0.000 0.430 324 L N 6.121 127.258 121.223 -0.144 0.000 2.296 324 L HA 0.477 4.817 4.340 0.000 0.000 0.286 324 L C -1.123 175.648 176.870 -0.166 0.000 1.023 324 L CA -0.626 54.221 54.840 0.012 0.000 0.812 324 L CB 1.088 43.258 42.059 0.185 0.000 1.223 324 L HN 0.427 nan 8.230 nan 0.000 0.421 325 Y N 1.471 121.722 120.300 -0.081 0.000 2.387 325 Y HA 0.226 4.776 4.550 0.000 0.000 0.330 325 Y C 0.688 176.173 175.900 -0.691 0.000 1.133 325 Y CA -0.552 57.385 58.100 -0.270 0.000 1.152 325 Y CB 1.199 39.526 38.460 -0.222 0.000 1.215 325 Y HN 0.502 nan 8.280 nan 0.000 0.466 326 N N 5.036 123.282 118.700 -0.756 0.000 2.452 326 N HA 0.021 4.762 4.740 0.000 0.000 0.266 326 N C -1.802 173.289 175.510 -0.698 0.000 1.209 326 N CA -1.332 50.911 53.050 -1.345 0.000 0.929 326 N CB 1.042 39.120 38.487 -0.681 0.000 1.063 326 N HN 0.391 nan 8.380 nan 0.000 0.472 327 P HA -0.013 nan 4.420 nan 0.000 0.237 327 P C 0.336 177.382 177.300 -0.423 0.000 1.178 327 P CA 0.541 63.296 63.100 -0.574 0.000 0.766 327 P CB 0.292 31.476 31.700 -0.860 0.000 0.876 328 A N -0.715 121.946 122.820 -0.265 0.000 2.238 328 A HA 0.269 4.589 4.320 0.000 0.000 0.210 328 A C 1.075 178.630 177.584 -0.049 0.000 1.179 328 A CA 0.234 52.245 52.037 -0.043 0.000 0.827 328 A CB -0.282 18.750 19.000 0.053 0.000 0.856 328 A HN 0.152 nan 8.150 nan 0.000 0.488 329 L N 0.536 121.698 121.223 -0.102 0.000 2.341 329 L HA 0.434 4.774 4.340 0.000 0.000 0.267 329 L C -2.357 174.462 176.870 -0.085 0.000 1.009 329 L CA -2.384 52.417 54.840 -0.066 0.000 0.819 329 L CB 1.885 43.916 42.059 -0.047 0.000 1.323 329 L HN 0.011 nan 8.230 nan 0.000 0.425 330 P HA 0.083 nan 4.420 nan 0.000 0.271 330 P C -0.977 176.259 177.300 -0.106 0.000 1.218 330 P CA -0.499 62.553 63.100 -0.079 0.000 0.780 330 P CB 0.878 32.549 31.700 -0.048 0.000 0.901 331 R N 2.329 122.723 120.500 -0.177 0.000 2.272 331 R HA 0.084 4.424 4.340 0.000 0.000 0.334 331 R C 0.552 176.744 176.300 -0.180 0.000 1.117 331 R CA 0.131 56.061 56.100 -0.284 0.000 0.966 331 R CB -0.055 29.931 30.300 -0.522 0.000 1.049 331 R HN 0.460 nan 8.270 nan 0.000 0.477 332 E N 3.866 124.012 120.200 -0.090 0.000 2.562 332 E HA 0.148 4.498 4.350 0.000 0.000 0.214 332 E C -0.137 176.469 176.600 0.009 0.000 0.979 332 E CA -0.173 56.209 56.400 -0.030 0.000 1.002 332 E CB 0.855 30.566 29.700 0.018 0.000 1.048 332 E HN 0.381 nan 8.360 nan 0.000 0.488 333 I N 1.738 122.309 120.570 0.002 0.000 2.433 333 I HA 0.318 4.488 4.170 0.000 0.000 0.292 333 I C -0.635 175.533 176.117 0.084 0.000 1.001 333 I CA -0.765 60.549 61.300 0.024 0.000 1.119 333 I CB 1.660 39.551 38.000 -0.180 0.000 1.289 333 I HN -0.104 nan 8.210 nan 0.000 0.438 334 D N 4.845 125.321 120.400 0.128 0.000 2.350 334 D HA 0.600 5.240 4.640 0.000 0.000 0.245 334 D C -1.167 175.261 176.300 0.214 0.000 1.036 334 D CA -0.225 53.879 54.000 0.174 0.000 0.848 334 D CB 2.162 43.058 40.800 0.161 0.000 1.307 334 D HN 0.134 nan 8.370 nan 0.000 0.469 335 V N 3.348 123.378 119.914 0.193 0.000 2.604 335 V HA 0.540 4.661 4.120 0.000 0.000 0.305 335 V C -0.239 176.004 176.094 0.248 0.000 1.043 335 V CA -0.735 61.696 62.300 0.218 0.000 0.888 335 V CB 1.811 33.649 31.823 0.025 0.000 0.995 335 V HN 0.515 nan 8.190 nan 0.000 0.429 336 E N 2.260 122.629 120.200 0.282 0.000 2.317 336 E HA 0.465 4.815 4.350 0.000 0.000 0.270 336 E C -1.336 175.367 176.600 0.172 0.000 0.885 336 E CA -0.985 55.565 56.400 0.250 0.000 0.760 336 E CB 2.867 32.711 29.700 0.241 0.000 1.227 336 E HN 0.525 nan 8.360 nan 0.000 0.434 337 L N 2.986 124.233 121.223 0.039 0.000 2.319 337 L HA 0.157 4.497 4.340 0.000 0.000 0.280 337 L C 0.885 177.643 176.870 -0.186 0.000 1.099 337 L CA 0.592 55.229 54.840 -0.339 0.000 0.828 337 L CB 0.411 42.280 42.059 -0.317 0.000 1.150 337 L HN 0.602 nan 8.230 nan 0.000 0.442 338 H N 4.212 123.052 119.070 -0.384 0.000 2.379 338 H HA 0.411 4.967 4.556 0.000 0.000 0.308 338 H C -0.383 174.792 175.328 -0.255 0.000 1.047 338 H CA 0.869 56.755 56.048 -0.270 0.000 1.371 338 H CB 0.655 30.265 29.762 -0.254 0.000 1.449 338 H HN 0.411 nan 8.280 nan 0.000 0.564 339 K N 0.076 120.181 120.400 -0.491 0.000 2.523 339 K HA 0.321 4.641 4.320 0.000 0.000 0.257 339 K C -1.369 174.994 176.600 -0.395 0.000 0.932 339 K CA -0.628 55.384 56.287 -0.458 0.000 0.812 339 K CB 2.226 34.450 32.500 -0.460 0.000 1.326 339 K HN 0.118 nan 8.250 nan 0.000 0.433 340 S N 2.512 118.031 115.700 -0.301 0.000 2.498 340 S HA 0.629 5.100 4.470 0.000 0.000 0.317 340 S C -0.929 173.568 174.600 -0.172 0.000 1.090 340 S CA -0.714 57.342 58.200 -0.240 0.000 1.089 340 S CB 0.203 63.289 63.200 -0.188 0.000 0.997 340 S HN 0.407 nan 8.310 nan 0.000 0.470 341 L N 4.370 125.504 121.223 -0.148 0.000 2.298 341 L HA 0.508 4.848 4.340 0.000 0.000 0.284 341 L C -0.475 176.419 176.870 0.040 0.000 1.013 341 L CA -1.001 53.760 54.840 -0.132 0.000 0.824 341 L CB 1.326 43.159 42.059 -0.378 0.000 1.221 341 L HN 0.483 nan 8.230 nan 0.000 0.418 342 D N 1.632 122.033 120.400 0.002 0.000 2.389 342 D HA 0.274 4.914 4.640 0.000 0.000 0.247 342 D C -0.368 175.912 176.300 -0.033 0.000 1.128 342 D CA 0.255 54.284 54.000 0.049 0.000 0.884 342 D CB 0.941 41.748 40.800 0.012 0.000 1.194 342 D HN 0.400 nan 8.370 nan 0.000 0.441 343 H N -1.234 117.861 119.070 0.042 0.000 2.821 343 H HA 0.298 4.854 4.556 0.000 0.000 0.373 343 H C 0.602 175.955 175.328 0.040 0.000 1.165 343 H CA -0.658 55.420 56.048 0.051 0.000 1.154 343 H CB 1.595 31.392 29.762 0.058 0.000 1.765 343 H HN 0.180 nan 8.280 nan 0.000 0.549 344 T N -1.485 113.140 114.554 0.118 0.000 3.235 344 T HA 0.287 4.637 4.350 0.000 0.000 0.251 344 T C 0.139 174.893 174.700 0.090 0.000 1.060 344 T CA 0.171 62.317 62.100 0.077 0.000 0.949 344 T CB -0.424 68.462 68.868 0.030 0.000 1.020 344 T HN 0.531 nan 8.240 nan 0.000 0.564 345 S N -0.854 114.928 115.700 0.137 0.000 2.636 345 S HA 0.554 5.024 4.470 0.000 0.000 0.268 345 S C -0.809 173.897 174.600 0.177 0.000 1.159 345 S CA -1.011 57.280 58.200 0.151 0.000 0.815 345 S CB 0.977 64.241 63.200 0.106 0.000 1.130 345 S HN 0.045 nan 8.310 nan 0.000 0.471 346 V N 1.659 121.703 119.914 0.216 0.000 2.617 346 V HA 0.135 4.255 4.120 0.000 0.000 0.304 346 V C 0.026 176.180 176.094 0.100 0.000 1.040 346 V CA -0.029 62.352 62.300 0.134 0.000 1.149 346 V CB 0.744 32.626 31.823 0.097 0.000 0.914 346 V HN 0.667 nan 8.190 nan 0.000 0.487 347 V N 5.834 125.731 119.914 -0.028 0.000 2.353 347 V HA 0.066 4.186 4.120 0.000 0.000 0.264 347 V C 0.896 176.965 176.094 -0.042 0.000 1.049 347 V CA -0.257 61.971 62.300 -0.120 0.000 0.896 347 V CB 0.600 32.233 31.823 -0.317 0.000 1.025 347 V HN 1.155 nan 8.190 nan 0.000 0.475 348 C N 3.225 122.539 119.300 0.023 0.000 2.495 348 C HA 0.157 4.617 4.460 0.000 0.000 0.275 348 C C 1.112 176.124 174.990 0.037 0.000 1.392 348 C CA -0.109 58.936 59.018 0.044 0.000 1.766 348 C CB -1.246 26.550 27.740 0.092 0.000 1.933 348 C HN 0.995 nan 8.230 nan 0.000 0.519 349 C N -0.836 118.475 119.300 0.018 0.000 3.284 349 C HA 0.759 5.219 4.460 0.000 0.000 0.338 349 C C -0.976 174.020 174.990 0.010 0.000 1.237 349 C CA -0.874 58.162 59.018 0.029 0.000 1.276 349 C CB 0.552 28.323 27.740 0.050 0.000 1.601 349 C HN 0.328 nan 8.230 nan 0.000 0.494 350 V N -0.873 119.055 119.914 0.022 0.000 2.841 350 V HA 0.918 5.038 4.120 0.000 0.000 0.310 350 V C -0.980 175.125 176.094 0.019 0.000 1.090 350 V CA -0.438 61.857 62.300 -0.007 0.000 0.930 350 V CB 1.887 33.688 31.823 -0.037 0.000 1.014 350 V HN 1.365 nan 8.190 nan 0.000 0.425 351 K N 2.951 123.349 120.400 -0.003 0.000 2.557 351 K HA 0.529 4.850 4.320 0.000 0.000 0.257 351 K C -2.114 174.556 176.600 0.116 0.000 0.933 351 K CA -0.494 55.858 56.287 0.109 0.000 0.820 351 K CB 2.369 34.998 32.500 0.215 0.000 1.330 351 K HN 0.706 nan 8.250 nan 0.000 0.432 352 F N 1.230 121.353 119.950 0.289 0.000 2.378 352 F HA 0.268 4.795 4.527 0.000 0.000 0.325 352 F C 1.233 177.067 175.800 0.057 0.000 1.097 352 F CA -0.099 58.015 58.000 0.190 0.000 1.079 352 F CB 1.482 40.546 39.000 0.108 0.000 1.240 352 F HN 0.494 nan 8.300 nan 0.000 0.519 353 S N 0.546 116.132 115.700 -0.189 0.000 2.600 353 S HA 0.101 4.571 4.470 0.000 0.000 0.265 353 S C 0.788 175.332 174.600 -0.093 0.000 1.325 353 S CA -0.702 57.129 58.200 -0.615 0.000 1.002 353 S CB 0.699 63.356 63.200 -0.905 0.000 0.921 353 S HN 0.673 nan 8.310 nan 0.000 0.554 354 N N 1.734 120.404 118.700 -0.050 0.000 2.137 354 N HA -0.164 4.576 4.740 0.000 0.000 0.190 354 N C 1.098 176.610 175.510 0.003 0.000 1.017 354 N CA 1.850 54.912 53.050 0.019 0.000 0.859 354 N CB -0.442 38.060 38.487 0.024 0.000 1.002 354 N HN 0.890 nan 8.380 nan 0.000 0.428 355 D N -1.821 118.566 120.400 -0.022 0.000 2.363 355 D HA 0.105 4.745 4.640 0.000 0.000 0.220 355 D C 1.242 177.515 176.300 -0.046 0.000 0.994 355 D CA 0.817 54.803 54.000 -0.023 0.000 0.890 355 D CB -0.546 40.246 40.800 -0.013 0.000 0.906 355 D HN 0.218 nan 8.370 nan 0.000 0.530 356 G N 0.188 108.965 108.800 -0.038 0.000 2.162 356 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 356 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 356 G C 0.856 175.712 174.900 -0.074 0.000 0.976 356 G CA 0.417 45.476 45.100 -0.068 0.000 0.655 356 G HN 0.439 nan 8.290 nan 0.000 0.533 357 E N -1.215 118.908 120.200 -0.128 0.000 2.447 357 E HA 0.172 4.522 4.350 0.000 0.000 0.195 357 E C 0.129 176.364 176.600 -0.608 0.000 1.028 357 E CA 0.573 56.758 56.400 -0.357 0.000 0.876 357 E CB 0.390 29.818 29.700 -0.454 0.000 0.885 357 E HN 0.667 nan 8.360 nan 0.000 0.500 358 Y N -0.148 120.162 120.300 0.016 0.000 2.545 358 Y HA 0.465 5.015 4.550 0.000 0.000 0.348 358 Y C -0.477 175.514 175.900 0.151 0.000 1.002 358 Y CA -1.222 56.914 58.100 0.060 0.000 1.039 358 Y CB 1.704 40.139 38.460 -0.042 0.000 1.271 358 Y HN -0.162 nan 8.280 nan 0.000 0.467 359 L N 2.198 123.657 121.223 0.395 0.000 2.385 359 L HA 0.952 5.292 4.340 0.000 0.000 0.273 359 L C -1.047 176.068 176.870 0.408 0.000 0.990 359 L CA -0.564 54.390 54.840 0.190 0.000 0.821 359 L CB 1.514 43.515 42.059 -0.097 0.000 1.279 359 L HN 0.711 nan 8.230 nan 0.000 0.412 360 A N 2.587 125.624 122.820 0.363 0.000 2.330 360 A HA 0.839 5.159 4.320 0.000 0.000 0.327 360 A C -0.335 177.318 177.584 0.115 0.000 1.155 360 A CA 0.027 52.172 52.037 0.180 0.000 0.803 360 A CB 1.088 19.982 19.000 -0.176 0.000 1.208 360 A HN 0.792 nan 8.150 nan 0.000 0.477 361 T N -0.754 113.895 114.554 0.158 0.000 2.924 361 T HA 0.818 5.168 4.350 0.000 0.000 0.291 361 T C -0.040 174.708 174.700 0.079 0.000 1.045 361 T CA -0.198 61.974 62.100 0.120 0.000 1.015 361 T CB 1.894 70.890 68.868 0.213 0.000 1.103 361 T HN 1.462 nan 8.240 nan 0.000 0.496 362 G N -0.283 108.539 108.800 0.037 0.000 2.617 362 G HA2 0.651 4.611 3.960 0.000 0.000 0.306 362 G HA3 0.651 4.611 3.960 0.000 0.000 0.306 362 G C -0.178 174.757 174.900 0.058 0.000 1.360 362 G CA -0.418 44.705 45.100 0.039 0.000 0.983 362 G HN 1.424 nan 8.290 nan 0.000 0.496 363 C N 0.360 119.708 119.300 0.080 0.000 3.276 363 C HA 0.717 5.177 4.460 0.000 0.000 0.361 363 C C -0.024 174.957 174.990 -0.015 0.000 3.667 363 C CA -1.166 57.919 59.018 0.111 0.000 1.341 363 C CB 0.833 28.656 27.740 0.138 0.000 4.126 363 C HN 0.605 nan 8.230 nan 0.000 0.474 364 N N 1.059 119.602 118.700 -0.261 0.000 2.431 364 N HA 0.445 5.185 4.740 0.000 0.000 0.265 364 N C 0.743 176.061 175.510 -0.320 0.000 1.184 364 N CA 1.662 54.273 53.050 -0.733 0.000 0.943 364 N CB 0.747 38.649 38.487 -0.975 0.000 1.080 364 N HN 1.460 nan 8.380 nan 0.000 0.477 365 K N 0.328 120.582 120.400 -0.243 0.000 5.503 365 K HA -0.235 4.086 4.320 0.000 0.000 0.447 365 K C 0.711 177.270 176.600 -0.069 0.000 0.396 365 K CA 2.190 58.406 56.287 -0.118 0.000 1.904 365 K CB -3.025 29.407 32.500 -0.113 0.000 0.786 365 K HN 1.048 nan 8.250 nan 0.000 0.639 366 T N -1.490 113.017 114.554 -0.077 0.000 2.925 366 T HA 0.658 5.008 4.350 0.000 0.000 0.285 366 T C 0.117 174.771 174.700 -0.076 0.000 1.021 366 T CA 0.251 62.300 62.100 -0.084 0.000 1.042 366 T CB 2.102 70.918 68.868 -0.087 0.000 1.037 366 T HN 0.716 nan 8.240 nan 0.000 0.481 367 T N 3.508 117.967 114.554 -0.157 0.000 2.829 367 T HA 0.600 4.950 4.350 0.000 0.000 0.280 367 T C -0.822 173.753 174.700 -0.209 0.000 0.999 367 T CA -0.871 61.131 62.100 -0.163 0.000 0.983 367 T CB 1.496 70.204 68.868 -0.267 0.000 0.968 367 T HN 0.795 nan 8.240 nan 0.000 0.446 368 Q N 1.338 121.069 119.800 -0.115 0.000 2.397 368 Q HA 0.711 5.051 4.340 0.000 0.000 0.275 368 Q C -1.506 174.388 176.000 -0.176 0.000 1.090 368 Q CA -1.043 54.633 55.803 -0.212 0.000 0.809 368 Q CB 1.805 30.379 28.738 -0.274 0.000 1.362 368 Q HN 0.372 nan 8.270 nan 0.000 0.431 369 V N 2.307 122.042 119.914 -0.299 0.000 2.448 369 V HA 0.489 4.609 4.120 0.000 0.000 0.295 369 V C -1.246 174.743 176.094 -0.175 0.000 1.025 369 V CA -0.599 61.654 62.300 -0.078 0.000 0.859 369 V CB 0.751 32.550 31.823 -0.039 0.000 0.988 369 V HN 0.674 nan 8.190 nan 0.000 0.431 370 Y N 2.361 122.775 120.300 0.189 0.000 2.485 370 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 370 Y C 0.374 176.417 175.900 0.237 0.000 0.998 370 Y CA -0.966 57.231 58.100 0.162 0.000 1.059 370 Y CB 1.614 40.129 38.460 0.092 0.000 1.234 370 Y HN 0.485 nan 8.280 nan 0.000 0.461 371 R N 1.401 122.093 120.500 0.320 0.000 2.267 371 R HA 0.306 4.646 4.340 0.000 0.000 0.319 371 R C 0.270 176.631 176.300 0.102 0.000 1.067 371 R CA -0.031 56.147 56.100 0.129 0.000 0.936 371 R CB 0.625 30.977 30.300 0.088 0.000 1.006 371 R HN 0.796 nan 8.270 nan 0.000 0.452 372 V N 3.148 123.085 119.914 0.038 0.000 2.255 372 V HA -0.320 3.800 4.120 0.000 0.000 0.247 372 V C 2.297 178.478 176.094 0.146 0.000 1.051 372 V CA 2.370 64.742 62.300 0.120 0.000 1.018 372 V CB -0.573 31.313 31.823 0.106 0.000 0.641 372 V HN 0.998 nan 8.190 nan 0.000 0.445 373 S N 1.834 117.556 115.700 0.037 0.000 2.380 373 S HA -0.272 4.199 4.470 0.000 0.000 0.229 373 S C 1.475 176.182 174.600 0.180 0.000 1.043 373 S CA 1.930 60.163 58.200 0.055 0.000 1.038 373 S CB -0.498 62.688 63.200 -0.024 0.000 0.872 373 S HN 0.846 nan 8.310 nan 0.000 0.456 374 D N -0.904 119.557 120.400 0.101 0.000 2.500 374 D HA 0.254 4.894 4.640 0.000 0.000 0.217 374 D C 1.243 177.534 176.300 -0.015 0.000 1.159 374 D CA 0.418 54.441 54.000 0.038 0.000 0.828 374 D CB -0.425 40.386 40.800 0.020 0.000 1.039 374 D HN 0.658 nan 8.370 nan 0.000 0.512 375 G N 1.206 110.022 108.800 0.028 0.000 2.187 375 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 375 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 375 G C 0.368 175.340 174.900 0.119 0.000 1.000 375 G CA 0.676 45.786 45.100 0.017 0.000 0.718 375 G HN 0.818 nan 8.290 nan 0.000 0.519 376 S N -0.761 115.011 115.700 0.120 0.000 2.565 376 S HA 0.598 5.068 4.470 0.000 0.000 0.276 376 S C 0.299 174.990 174.600 0.152 0.000 1.326 376 S CA -0.672 57.598 58.200 0.117 0.000 1.045 376 S CB 2.247 65.485 63.200 0.064 0.000 0.918 376 S HN 1.215 nan 8.310 nan 0.000 0.505 377 L N 4.567 125.831 121.223 0.069 0.000 2.433 377 L HA 0.260 4.600 4.340 0.000 0.000 0.275 377 L C 0.693 177.499 176.870 -0.107 0.000 1.128 377 L CA 0.319 55.078 54.840 -0.136 0.000 0.875 377 L CB 0.393 42.346 42.059 -0.177 0.000 1.171 377 L HN 0.721 nan 8.230 nan 0.000 0.463 378 V N 4.705 124.547 119.914 -0.120 0.000 2.599 378 V HA 0.415 4.535 4.120 0.000 0.000 0.245 378 V C 0.803 176.823 176.094 -0.124 0.000 1.046 378 V CA 0.940 63.205 62.300 -0.058 0.000 1.065 378 V CB -0.478 31.359 31.823 0.023 0.000 0.703 378 V HN 0.919 nan 8.190 nan 0.000 0.464 379 A N -0.086 122.610 122.820 -0.206 0.000 2.582 379 A HA 0.725 5.046 4.320 0.000 0.000 0.297 379 A C -0.766 176.644 177.584 -0.290 0.000 1.059 379 A CA -0.622 51.286 52.037 -0.216 0.000 0.705 379 A CB 1.326 20.212 19.000 -0.191 0.000 1.279 379 A HN 0.172 nan 8.150 nan 0.000 0.404 380 R N 2.259 122.601 120.500 -0.263 0.000 2.409 380 R HA 0.675 5.015 4.340 0.000 0.000 0.313 380 R C -1.651 174.460 176.300 -0.314 0.000 0.953 380 R CA -0.515 55.417 56.100 -0.278 0.000 0.849 380 R CB 0.709 30.880 30.300 -0.215 0.000 1.171 380 R HN 0.689 nan 8.270 nan 0.000 0.458 381 L N 2.700 123.643 121.223 -0.466 0.000 2.295 381 L HA 0.518 4.858 4.340 0.000 0.000 0.285 381 L C -0.124 176.444 176.870 -0.504 0.000 1.035 381 L CA -0.650 53.739 54.840 -0.752 0.000 0.806 381 L CB 1.888 42.996 42.059 -1.584 0.000 1.214 381 L HN 0.559 nan 8.230 nan 0.000 0.426 382 S N 1.307 116.871 115.700 -0.226 0.000 2.575 382 S HA 0.294 4.764 4.470 0.000 0.000 0.278 382 S C -0.997 173.781 174.600 0.296 0.000 1.139 382 S CA -0.744 57.478 58.200 0.037 0.000 0.954 382 S CB 1.722 64.916 63.200 -0.010 0.000 1.054 382 S HN 0.698 nan 8.310 nan 0.000 0.483 444 L N 3.201 124.388 121.223 -0.059 0.000 2.442 444 L HA 0.518 4.858 4.340 0.000 0.000 0.261 444 L C -1.623 175.220 176.870 -0.046 0.000 1.000 444 L CA -0.423 54.415 54.840 -0.004 0.000 0.882 444 L CB 0.270 42.324 42.059 -0.009 0.000 1.207 444 L HN 0.215 nan 8.230 nan 0.000 0.443 445 Y N 4.359 124.660 120.300 0.002 0.000 2.411 445 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 445 Y C 0.579 176.474 175.900 -0.009 0.000 1.186 445 Y CA -0.194 57.908 58.100 0.003 0.000 1.381 445 Y CB 0.904 39.370 38.460 0.009 0.000 1.273 445 Y HN 0.344 nan 8.280 nan 0.000 0.546 446 I N 4.984 125.632 120.570 0.131 0.000 2.287 446 I HA 0.191 4.361 4.170 0.000 0.000 0.290 446 I C 0.988 177.160 176.117 0.091 0.000 1.069 446 I CA -0.257 61.087 61.300 0.074 0.000 1.237 446 I CB 0.928 38.953 38.000 0.041 0.000 1.418 446 I HN 0.723 nan 8.210 nan 0.000 0.481 447 R N 2.428 122.963 120.500 0.058 0.000 2.153 447 R HA 0.058 4.398 4.340 0.000 0.000 0.218 447 R C 0.611 176.942 176.300 0.052 0.000 1.072 447 R CA 0.476 56.608 56.100 0.053 0.000 0.990 447 R CB 0.287 30.581 30.300 -0.011 0.000 0.889 447 R HN 0.515 nan 8.270 nan 0.000 0.452 448 S N -0.067 115.653 115.700 0.033 0.000 2.541 448 S HA 0.483 4.954 4.470 0.000 0.000 0.271 448 S C -1.027 173.594 174.600 0.034 0.000 1.133 448 S CA -0.765 57.460 58.200 0.042 0.000 0.876 448 S CB 1.775 65.002 63.200 0.045 0.000 1.105 448 S HN 0.038 nan 8.310 nan 0.000 0.470 449 V N 0.521 120.460 119.914 0.040 0.000 3.040 449 V HA 0.982 5.102 4.120 0.000 0.000 0.312 449 V C -0.740 175.391 176.094 0.063 0.000 1.115 449 V CA -0.704 61.606 62.300 0.017 0.000 0.998 449 V CB 1.090 32.886 31.823 -0.044 0.000 1.042 449 V HN 1.112 nan 8.190 nan 0.000 0.433 450 C N 3.206 122.549 119.300 0.072 0.000 3.146 450 C HA 0.676 5.136 4.460 0.000 0.000 0.405 450 C C -0.936 174.208 174.990 0.256 0.000 1.012 450 C CA -0.551 58.598 59.018 0.219 0.000 1.217 450 C CB 0.533 28.466 27.740 0.322 0.000 1.599 450 C HN 0.884 nan 8.230 nan 0.000 0.567 451 F N 3.803 123.876 119.950 0.205 0.000 2.389 451 F HA 0.461 4.988 4.527 0.000 0.000 0.337 451 F C 1.359 177.057 175.800 -0.171 0.000 1.112 451 F CA 0.383 58.436 58.000 0.087 0.000 1.192 451 F CB 1.227 40.265 39.000 0.063 0.000 1.185 451 F HN 0.706 nan 8.300 nan 0.000 0.552 452 S N 2.137 117.674 115.700 -0.272 0.000 2.593 452 S HA 0.214 4.684 4.470 0.000 0.000 0.269 452 S C -1.996 172.444 174.600 -0.266 0.000 1.334 452 S CA -1.058 56.574 58.200 -0.948 0.000 1.015 452 S CB 1.071 64.003 63.200 -0.446 0.000 0.912 452 S HN 0.384 nan 8.310 nan 0.000 0.541 453 P HA -0.152 nan 4.420 nan 0.000 0.216 453 P C 0.734 178.032 177.300 -0.004 0.000 1.150 453 P CA 1.619 64.703 63.100 -0.027 0.000 0.843 453 P CB -0.158 31.555 31.700 0.022 0.000 0.787 454 D N -2.221 118.179 120.400 -0.001 0.000 2.340 454 D HA 0.082 4.722 4.640 0.000 0.000 0.220 454 D C 1.389 177.677 176.300 -0.019 0.000 1.039 454 D CA 0.580 54.581 54.000 0.003 0.000 0.866 454 D CB -1.129 39.682 40.800 0.018 0.000 0.913 454 D HN 0.202 nan 8.370 nan 0.000 0.523 455 G N -0.268 108.530 108.800 -0.004 0.000 2.168 455 G HA2 -0.413 3.548 3.960 0.000 0.000 0.263 455 G HA3 -0.413 3.548 3.960 0.000 0.000 0.263 455 G C 1.255 176.138 174.900 -0.027 0.000 0.977 455 G CA 1.025 46.131 45.100 0.010 0.000 0.659 455 G HN 0.830 nan 8.290 nan 0.000 0.533 456 K N -1.186 119.125 120.400 -0.150 0.000 2.262 456 K HA 0.646 4.966 4.320 0.000 0.000 0.200 456 K C 0.697 176.951 176.600 -0.577 0.000 1.049 456 K CA 1.260 57.287 56.287 -0.433 0.000 0.979 456 K CB 0.016 32.109 32.500 -0.678 0.000 0.773 456 K HN 0.516 nan 8.250 nan 0.000 0.474 457 F N -1.325 118.670 119.950 0.074 0.000 2.556 457 F HA 0.672 5.200 4.527 0.000 0.000 0.327 457 F C -0.311 175.546 175.800 0.096 0.000 1.059 457 F CA -2.015 56.044 58.000 0.098 0.000 0.953 457 F CB 1.957 41.026 39.000 0.115 0.000 1.227 457 F HN -0.052 nan 8.300 nan 0.000 0.478 458 L N 2.079 123.486 121.223 0.307 0.000 2.404 458 L HA 0.813 5.153 4.340 0.000 0.000 0.272 458 L C -0.800 176.216 176.870 0.243 0.000 0.980 458 L CA -0.640 54.261 54.840 0.101 0.000 0.836 458 L CB 1.081 43.047 42.059 -0.155 0.000 1.238 458 L HN 0.689 nan 8.230 nan 0.000 0.408 459 A N 2.919 125.894 122.820 0.259 0.000 2.309 459 A HA 0.800 5.120 4.320 0.000 0.000 0.298 459 A C -0.100 177.543 177.584 0.099 0.000 1.165 459 A CA 0.097 52.235 52.037 0.169 0.000 0.821 459 A CB 0.480 19.521 19.000 0.069 0.000 1.102 459 A HN 0.772 nan 8.150 nan 0.000 0.500 460 T N -0.563 114.047 114.554 0.094 0.000 2.893 460 T HA 0.741 5.091 4.350 0.000 0.000 0.291 460 T C -0.127 174.582 174.700 0.014 0.000 1.028 460 T CA -0.138 62.002 62.100 0.066 0.000 0.995 460 T CB 1.867 70.812 68.868 0.128 0.000 1.051 460 T HN 1.279 nan 8.240 nan 0.000 0.470 461 G N 0.366 109.164 108.800 -0.003 0.000 2.557 461 G HA2 0.711 4.671 3.960 0.000 0.000 0.310 461 G HA3 0.711 4.671 3.960 0.000 0.000 0.310 461 G C -0.534 174.346 174.900 -0.034 0.000 1.328 461 G CA -0.649 44.427 45.100 -0.040 0.000 0.945 461 G HN 1.100 nan 8.290 nan 0.000 0.494 462 A N 1.880 124.676 122.820 -0.039 0.000 2.347 462 A HA 0.747 5.067 4.320 0.000 0.000 0.301 462 A C 0.717 178.266 177.584 -0.059 0.000 1.163 462 A CA -0.624 51.398 52.037 -0.024 0.000 0.860 462 A CB 1.074 20.078 19.000 0.007 0.000 1.367 462 A HN 0.596 nan 8.150 nan 0.000 0.461 463 E N 0.066 120.249 120.200 -0.029 0.000 2.482 463 E HA -0.101 4.249 4.350 0.000 0.000 0.196 463 E C -0.082 176.501 176.600 -0.029 0.000 1.047 463 E CA 0.819 57.192 56.400 -0.046 0.000 0.869 463 E CB 0.002 29.708 29.700 0.010 0.000 0.836 463 E HN 0.697 nan 8.360 nan 0.000 0.520 464 D N 0.300 120.690 120.400 -0.018 0.000 2.319 464 D HA -0.042 4.598 4.640 0.000 0.000 0.230 464 D C 0.245 176.537 176.300 -0.014 0.000 1.094 464 D CA -0.117 53.876 54.000 -0.011 0.000 0.856 464 D CB -0.081 40.714 40.800 -0.008 0.000 0.915 464 D HN -0.015 nan 8.370 nan 0.000 0.517 465 R N -1.738 118.747 120.500 -0.025 0.000 3.954 465 R HA -0.139 4.202 4.340 0.000 0.000 0.422 465 R C -0.408 175.897 176.300 0.010 0.000 1.091 465 R CA 0.608 56.709 56.100 0.002 0.000 1.168 465 R CB -2.126 28.194 30.300 0.033 0.000 1.752 465 R HN 0.313 nan 8.270 nan 0.000 0.547 466 L N 1.045 122.249 121.223 -0.031 0.000 2.334 466 L HA 0.582 4.922 4.340 0.000 0.000 0.275 466 L C 0.390 177.198 176.870 -0.104 0.000 1.036 466 L CA -0.951 53.847 54.840 -0.070 0.000 0.807 466 L CB 1.476 43.490 42.059 -0.074 0.000 1.231 466 L HN -0.016 nan 8.230 nan 0.000 0.438 467 I N 2.490 122.945 120.570 -0.191 0.000 2.362 467 I HA 0.383 4.553 4.170 0.000 0.000 0.289 467 I C -0.303 175.678 176.117 -0.226 0.000 0.994 467 I CA -0.432 60.731 61.300 -0.228 0.000 1.158 467 I CB 1.382 39.133 38.000 -0.416 0.000 1.315 467 I HN 0.520 nan 8.210 nan 0.000 0.451 468 R N 6.551 126.969 120.500 -0.136 0.000 2.514 468 R HA 0.631 4.971 4.340 0.000 0.000 0.301 468 R C -0.994 175.250 176.300 -0.095 0.000 0.962 468 R CA -0.891 55.106 56.100 -0.172 0.000 0.882 468 R CB 2.209 32.405 30.300 -0.173 0.000 1.143 468 R HN 0.423 nan 8.270 nan 0.000 0.452 469 I N 2.825 123.296 120.570 -0.166 0.000 2.330 469 I HA 0.235 4.405 4.170 0.000 0.000 0.289 469 I C -0.615 175.507 176.117 0.007 0.000 1.001 469 I CA -0.775 60.513 61.300 -0.020 0.000 1.193 469 I CB 0.809 38.751 38.000 -0.097 0.000 1.345 469 I HN 0.493 nan 8.210 nan 0.000 0.461 470 W N 4.327 125.679 121.300 0.086 0.000 2.496 470 W HA 0.295 4.955 4.660 0.000 0.000 0.327 470 W C 0.553 177.218 176.519 0.244 0.000 1.086 470 W CA -0.330 57.077 57.345 0.104 0.000 1.222 470 W CB 0.773 30.247 29.460 0.023 0.000 1.304 470 W HN 0.361 nan 8.180 nan 0.000 0.547 471 D N 3.542 124.221 120.400 0.466 0.000 2.380 471 D HA 0.134 4.774 4.640 0.000 0.000 0.230 471 D C 0.981 177.388 176.300 0.178 0.000 1.154 471 D CA 0.002 54.191 54.000 0.316 0.000 0.859 471 D CB 0.769 41.728 40.800 0.264 0.000 1.045 471 D HN 0.414 nan 8.370 nan 0.000 0.495 472 I N 3.241 123.836 120.570 0.041 0.000 2.226 472 I HA -0.254 3.916 4.170 0.000 0.000 0.245 472 I C 2.630 178.722 176.117 -0.042 0.000 1.100 472 I CA 1.408 62.696 61.300 -0.020 0.000 1.374 472 I CB -0.534 37.415 38.000 -0.085 0.000 1.057 472 I HN 0.512 nan 8.210 nan 0.000 0.413 473 E N 1.566 121.724 120.200 -0.070 0.000 2.038 473 E HA -0.231 4.119 4.350 0.000 0.000 0.195 473 E C 1.717 178.310 176.600 -0.011 0.000 1.000 473 E CA 1.873 58.239 56.400 -0.055 0.000 0.803 473 E CB -0.828 28.829 29.700 -0.071 0.000 0.750 473 E HN 0.543 nan 8.360 nan 0.000 0.448 474 N N -0.873 117.840 118.700 0.022 0.000 2.322 474 N HA 0.108 4.848 4.740 0.000 0.000 0.194 474 N C 1.082 176.647 175.510 0.092 0.000 1.126 474 N CA 0.942 54.021 53.050 0.048 0.000 0.845 474 N CB 0.681 39.198 38.487 0.051 0.000 0.976 474 N HN 0.575 nan 8.380 nan 0.000 0.475 475 R N 1.029 121.602 120.500 0.121 0.000 3.301 475 R HA -0.232 4.108 4.340 0.000 0.000 0.249 475 R C 0.055 176.584 176.300 0.381 0.000 0.964 475 R CA 1.469 57.695 56.100 0.209 0.000 0.653 475 R CB -2.955 27.396 30.300 0.085 0.000 1.043 475 R HN 0.389 nan 8.270 nan 0.000 0.454 476 K N -0.603 119.999 120.400 0.336 0.000 2.426 476 K HA 0.697 5.018 4.320 0.000 0.000 0.251 476 K C -0.380 176.187 176.600 -0.056 0.000 0.941 476 K CA -0.988 55.383 56.287 0.141 0.000 0.808 476 K CB 1.702 34.237 32.500 0.058 0.000 1.265 476 K HN 0.321 nan 8.250 nan 0.000 0.432 477 I N 3.575 123.861 120.570 -0.475 0.000 2.416 477 I HA -0.004 4.166 4.170 0.000 0.000 0.288 477 I C 1.326 177.270 176.117 -0.288 0.000 1.051 477 I CA -0.167 60.745 61.300 -0.646 0.000 1.375 477 I CB 1.112 38.598 38.000 -0.856 0.000 1.407 477 I HN 0.454 nan 8.210 nan 0.000 0.516 478 V N 3.689 123.489 119.914 -0.189 0.000 3.660 478 V HA 0.393 4.513 4.120 0.000 0.000 0.276 478 V C 0.327 176.324 176.094 -0.162 0.000 1.317 478 V CA 0.037 62.264 62.300 -0.121 0.000 1.097 478 V CB 0.115 31.915 31.823 -0.040 0.000 0.863 478 V HN 0.795 nan 8.190 nan 0.000 0.438 479 M N 0.597 120.072 119.600 -0.208 0.000 2.449 479 M HA 0.536 5.016 4.480 0.000 0.000 0.291 479 M C -2.601 173.560 176.300 -0.232 0.000 1.148 479 M CA -0.421 54.759 55.300 -0.199 0.000 0.925 479 M CB 2.629 35.113 32.600 -0.193 0.000 1.767 479 M HN 0.083 nan 8.290 nan 0.000 0.503 480 I N 5.214 125.657 120.570 -0.212 0.000 2.418 480 I HA 0.417 4.587 4.170 0.000 0.000 0.287 480 I C -1.161 174.811 176.117 -0.243 0.000 1.008 480 I CA -0.751 60.413 61.300 -0.226 0.000 1.104 480 I CB 1.953 39.841 38.000 -0.187 0.000 1.264 480 I HN 0.595 nan 8.210 nan 0.000 0.438 481 L N 6.523 127.530 121.223 -0.360 0.000 2.272 481 L HA 0.494 4.834 4.340 0.000 0.000 0.289 481 L C -0.261 176.355 176.870 -0.424 0.000 1.032 481 L CA -0.314 54.201 54.840 -0.542 0.000 0.810 481 L CB 1.355 42.723 42.059 -1.151 0.000 1.205 481 L HN 0.598 nan 8.230 nan 0.000 0.422 482 Q N 2.017 121.714 119.800 -0.172 0.000 2.365 482 Q HA 0.643 4.983 4.340 0.000 0.000 0.269 482 Q C 0.197 176.297 176.000 0.167 0.000 1.061 482 Q CA 0.115 55.909 55.803 -0.015 0.000 0.816 482 Q CB 2.187 30.914 28.738 -0.018 0.000 1.325 482 Q HN 0.802 nan 8.270 nan 0.000 0.446 483 G N 2.085 110.980 108.800 0.159 0.000 3.617 483 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 483 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 483 G C -0.257 174.679 174.900 0.060 0.000 0.967 483 G CA -0.509 44.666 45.100 0.126 0.000 0.878 483 G HN 0.641 nan 8.290 nan 0.000 0.439 484 H N 1.260 120.442 119.070 0.186 0.000 2.852 484 H HA 0.292 4.848 4.556 0.000 0.000 0.362 484 H C 0.525 175.884 175.328 0.052 0.000 1.122 484 H CA 0.779 56.894 56.048 0.112 0.000 1.419 484 H CB 1.042 30.872 29.762 0.112 0.000 1.401 484 H HN 0.421 nan 8.280 nan 0.000 0.609 485 E N 1.044 121.360 120.200 0.193 0.000 2.548 485 E HA 0.106 4.456 4.350 0.000 0.000 0.206 485 E C 0.141 176.784 176.600 0.072 0.000 1.005 485 E CA -0.063 56.397 56.400 0.100 0.000 0.951 485 E CB 0.994 30.737 29.700 0.072 0.000 1.035 485 E HN 0.420 nan 8.360 nan 0.000 0.470 486 Q N 0.332 120.169 119.800 0.062 0.000 2.782 486 Q HA 0.125 4.465 4.340 0.000 0.000 0.308 486 Q C -1.503 174.442 176.000 -0.092 0.000 0.883 486 Q CA -0.611 55.194 55.803 0.003 0.000 0.755 486 Q CB 1.453 30.210 28.738 0.032 0.000 1.454 486 Q HN 0.040 nan 8.270 nan 0.000 0.452 487 D N 1.291 121.579 120.400 -0.186 0.000 2.548 487 D HA 0.076 4.716 4.640 0.000 0.000 0.231 487 D C -0.001 175.960 176.300 -0.565 0.000 1.142 487 D CA 0.803 54.558 54.000 -0.408 0.000 0.866 487 D CB 0.358 40.772 40.800 -0.644 0.000 1.190 487 D HN 0.274 nan 8.370 nan 0.000 0.469 488 I N 2.558 122.849 120.570 -0.465 0.000 2.297 488 I HA 0.025 4.195 4.170 0.000 0.000 0.291 488 I C 0.546 176.433 176.117 -0.383 0.000 1.033 488 I CA -0.387 60.678 61.300 -0.391 0.000 1.253 488 I CB 0.434 38.294 38.000 -0.233 0.000 1.396 488 I HN 0.382 nan 8.210 nan 0.000 0.476 489 Y N 3.137 123.372 120.300 -0.108 0.000 2.510 489 Y HA 0.166 4.716 4.550 0.000 0.000 0.273 489 Y C 1.291 177.159 175.900 -0.054 0.000 1.119 489 Y CA 0.027 58.077 58.100 -0.083 0.000 1.286 489 Y CB 0.568 38.953 38.460 -0.126 0.000 1.061 489 Y HN 0.544 nan 8.280 nan 0.000 0.542 490 S N -0.146 115.600 115.700 0.076 0.000 2.537 490 S HA 0.675 5.145 4.470 0.000 0.000 0.271 490 S C -1.675 172.964 174.600 0.064 0.000 1.148 490 S CA -0.672 57.572 58.200 0.073 0.000 0.868 490 S CB 0.608 63.855 63.200 0.079 0.000 1.115 490 S HN 0.075 nan 8.310 nan 0.000 0.461 491 L N 2.566 123.832 121.223 0.073 0.000 2.424 491 L HA 0.743 5.083 4.340 0.000 0.000 0.258 491 L C -1.596 175.333 176.870 0.099 0.000 0.995 491 L CA -0.822 54.061 54.840 0.072 0.000 0.821 491 L CB 2.402 44.479 42.059 0.029 0.000 1.383 491 L HN 0.641 nan 8.230 nan 0.000 0.410 492 D N -0.060 120.397 120.400 0.094 0.000 2.836 492 D HA 0.310 4.950 4.640 0.000 0.000 0.215 492 D C -1.611 174.769 176.300 0.133 0.000 1.255 492 D CA -0.288 53.795 54.000 0.139 0.000 0.822 492 D CB 1.568 42.438 40.800 0.116 0.000 1.656 492 D HN 0.171 nan 8.370 nan 0.000 0.511 493 Y N 1.443 121.832 120.300 0.148 0.000 2.307 493 Y HA 0.424 4.974 4.550 0.000 0.000 0.324 493 Y C 0.514 176.512 175.900 0.163 0.000 1.238 493 Y CA -0.191 58.031 58.100 0.204 0.000 1.280 493 Y CB 0.708 39.289 38.460 0.202 0.000 1.248 493 Y HN 0.239 nan 8.280 nan 0.000 0.508 494 F N 3.562 123.677 119.950 0.275 0.000 2.389 494 F HA 0.216 4.743 4.527 0.000 0.000 0.337 494 F C -1.208 174.699 175.800 0.178 0.000 1.112 494 F CA -2.014 56.089 58.000 0.172 0.000 1.192 494 F CB 0.573 39.644 39.000 0.118 0.000 1.185 494 F HN 0.423 nan 8.300 nan 0.000 0.552 495 P HA -0.203 nan 4.420 nan 0.000 0.217 495 P C 1.419 178.820 177.300 0.168 0.000 1.148 495 P CA 1.950 65.149 63.100 0.166 0.000 0.828 495 P CB -0.013 31.748 31.700 0.102 0.000 0.783 496 S N -1.856 113.965 115.700 0.201 0.000 2.515 496 S HA 0.086 4.557 4.470 0.000 0.000 0.231 496 S C 1.859 176.552 174.600 0.155 0.000 0.987 496 S CA 0.853 59.141 58.200 0.146 0.000 0.936 496 S CB -1.461 61.809 63.200 0.116 0.000 0.766 496 S HN 0.308 nan 8.310 nan 0.000 0.528 497 G N 2.040 110.978 108.800 0.230 0.000 2.184 497 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 497 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 497 G C 0.256 175.309 174.900 0.254 0.000 0.975 497 G CA 0.613 45.861 45.100 0.247 0.000 0.642 497 G HN 0.819 nan 8.290 nan 0.000 0.536 498 D N -0.592 119.911 120.400 0.172 0.000 2.395 498 D HA 0.367 5.007 4.640 0.000 0.000 0.213 498 D C 0.768 177.092 176.300 0.039 0.000 1.110 498 D CA 0.170 54.224 54.000 0.090 0.000 0.835 498 D CB 0.429 41.247 40.800 0.030 0.000 0.965 498 D HN 0.432 nan 8.370 nan 0.000 0.505 499 K N -0.229 120.213 120.400 0.070 0.000 2.477 499 K HA 0.635 4.955 4.320 0.000 0.000 0.255 499 K C -1.868 174.845 176.600 0.189 0.000 0.952 499 K CA -1.116 55.146 56.287 -0.042 0.000 0.826 499 K CB 2.753 34.916 32.500 -0.562 0.000 1.331 499 K HN -0.028 nan 8.250 nan 0.000 0.437 500 L N 1.319 122.653 121.223 0.184 0.000 2.431 500 L HA 0.571 4.911 4.340 0.000 0.000 0.266 500 L C -1.690 175.417 176.870 0.395 0.000 0.978 500 L CA -0.776 54.165 54.840 0.169 0.000 0.822 500 L CB 2.105 44.069 42.059 -0.159 0.000 1.310 500 L HN 0.431 nan 8.230 nan 0.000 0.409 501 V N 4.014 124.137 119.914 0.349 0.000 2.513 501 V HA 0.902 5.022 4.120 0.000 0.000 0.299 501 V C -0.551 175.704 176.094 0.269 0.000 1.035 501 V CA 0.334 62.832 62.300 0.330 0.000 0.889 501 V CB 2.065 34.039 31.823 0.252 0.000 0.988 501 V HN 1.019 nan 8.190 nan 0.000 0.440 502 S N 4.285 120.190 115.700 0.341 0.000 2.568 502 S HA 0.916 5.387 4.470 0.000 0.000 0.293 502 S C -0.279 174.446 174.600 0.209 0.000 1.089 502 S CA -0.274 58.108 58.200 0.302 0.000 0.945 502 S CB 1.838 65.346 63.200 0.512 0.000 1.077 502 S HN 1.398 nan 8.310 nan 0.000 0.485 503 G N -0.004 108.844 108.800 0.079 0.000 2.513 503 G HA2 0.636 4.596 3.960 0.000 0.000 0.317 503 G HA3 0.636 4.596 3.960 0.000 0.000 0.317 503 G C -0.964 173.895 174.900 -0.069 0.000 1.277 503 G CA -0.652 44.471 45.100 0.039 0.000 0.955 503 G HN 0.930 nan 8.290 nan 0.000 0.484 504 S N 0.070 115.728 115.700 -0.070 0.000 2.627 504 S HA 0.636 5.106 4.470 0.000 0.000 0.283 504 S C 1.289 175.959 174.600 0.115 0.000 1.127 504 S CA 0.235 58.380 58.200 -0.091 0.000 0.863 504 S CB 1.522 64.462 63.200 -0.433 0.000 1.121 504 S HN 1.093 nan 8.310 nan 0.000 0.479 505 G N 0.970 109.899 108.800 0.216 0.000 2.625 505 G HA2 -0.054 3.906 3.960 0.000 0.000 0.214 505 G HA3 -0.054 3.906 3.960 0.000 0.000 0.214 505 G C 0.597 175.566 174.900 0.115 0.000 1.132 505 G CA 0.843 46.094 45.100 0.252 0.000 0.782 505 G HN 0.865 nan 8.290 nan 0.000 0.538 506 D N -0.572 119.883 120.400 0.092 0.000 2.324 506 D HA 0.017 4.657 4.640 0.000 0.000 0.235 506 D C 1.181 177.531 176.300 0.082 0.000 1.095 506 D CA -0.553 53.501 54.000 0.091 0.000 0.871 506 D CB -0.316 40.559 40.800 0.124 0.000 0.906 506 D HN 0.290 nan 8.370 nan 0.000 0.522 507 R N -1.517 119.027 120.500 0.074 0.000 3.878 507 R HA -0.141 4.199 4.340 0.000 0.000 0.330 507 R C -0.259 176.079 176.300 0.063 0.000 1.186 507 R CA 1.256 57.392 56.100 0.061 0.000 0.885 507 R CB -2.974 27.355 30.300 0.048 0.000 1.377 507 R HN 0.580 nan 8.270 nan 0.000 0.523 508 T N -3.825 110.779 114.554 0.084 0.000 2.916 508 T HA 0.740 5.090 4.350 0.000 0.000 0.292 508 T C -0.177 174.569 174.700 0.076 0.000 1.055 508 T CA -0.852 61.282 62.100 0.058 0.000 1.009 508 T CB 2.756 71.655 68.868 0.053 0.000 1.118 508 T HN -0.057 nan 8.240 nan 0.000 0.497 509 V N 1.954 121.840 119.914 -0.048 0.000 2.487 509 V HA 0.630 4.750 4.120 0.000 0.000 0.298 509 V C -0.210 175.799 176.094 -0.142 0.000 1.028 509 V CA -0.859 61.396 62.300 -0.074 0.000 0.860 509 V CB 1.595 33.249 31.823 -0.281 0.000 0.991 509 V HN 0.870 nan 8.190 nan 0.000 0.427 510 R N 4.612 125.078 120.500 -0.057 0.000 2.686 510 R HA 0.702 5.043 4.340 0.000 0.000 0.286 510 R C -1.341 174.772 176.300 -0.312 0.000 0.969 510 R CA -0.787 55.116 56.100 -0.329 0.000 0.898 510 R CB 2.736 32.652 30.300 -0.640 0.000 1.183 510 R HN 0.558 nan 8.270 nan 0.000 0.456 511 I N 1.980 122.293 120.570 -0.429 0.000 2.339 511 I HA 0.318 4.488 4.170 0.000 0.000 0.290 511 I C -0.885 174.988 176.117 -0.407 0.000 0.994 511 I CA -0.565 60.599 61.300 -0.227 0.000 1.191 511 I CB 1.011 38.923 38.000 -0.147 0.000 1.343 511 I HN 0.367 nan 8.210 nan 0.000 0.458 512 W N 4.798 126.047 121.300 -0.085 0.000 2.478 512 W HA 0.319 4.979 4.660 0.000 0.000 0.318 512 W C 0.046 176.484 176.519 -0.134 0.000 1.062 512 W CA -0.590 56.689 57.345 -0.110 0.000 1.210 512 W CB 0.777 30.178 29.460 -0.099 0.000 1.325 512 W HN 0.325 nan 8.180 nan 0.000 0.496 513 D N 3.522 123.973 120.400 0.085 0.000 2.365 513 D HA 0.122 4.762 4.640 0.000 0.000 0.237 513 D C 0.730 177.045 176.300 0.025 0.000 1.190 513 D CA 0.017 54.016 54.000 -0.001 0.000 0.867 513 D CB 1.041 41.817 40.800 -0.040 0.000 1.050 513 D HN 0.482 nan 8.370 nan 0.000 0.491 514 L N 3.269 124.498 121.223 0.009 0.000 2.465 514 L HA -0.084 4.256 4.340 0.000 0.000 0.224 514 L C 2.839 179.688 176.870 -0.035 0.000 1.145 514 L CA 0.462 55.292 54.840 -0.017 0.000 0.834 514 L CB -0.367 41.687 42.059 -0.008 0.000 0.944 514 L HN 0.330 nan 8.230 nan 0.000 0.451 515 R N 0.450 120.934 120.500 -0.026 0.000 2.093 515 R HA -0.079 4.262 4.340 0.000 0.000 0.224 515 R C 2.259 178.541 176.300 -0.030 0.000 1.101 515 R CA 1.703 57.786 56.100 -0.029 0.000 0.979 515 R CB -1.573 28.712 30.300 -0.025 0.000 0.877 515 R HN 0.532 nan 8.270 nan 0.000 0.441 516 T N -4.916 109.623 114.554 -0.025 0.000 3.014 516 T HA 0.349 4.699 4.350 0.000 0.000 0.250 516 T C 1.730 176.422 174.700 -0.014 0.000 1.060 516 T CA 1.133 63.220 62.100 -0.022 0.000 1.040 516 T CB 0.471 69.325 68.868 -0.023 0.000 0.971 516 T HN 1.482 nan 8.240 nan 0.000 0.497 517 G N 0.199 108.997 108.800 -0.004 0.000 2.143 517 G HA2 0.060 4.020 3.960 0.000 0.000 0.248 517 G HA3 0.060 4.020 3.960 0.000 0.000 0.248 517 G C 0.017 174.962 174.900 0.075 0.000 0.991 517 G CA 0.599 45.702 45.100 0.005 0.000 0.689 517 G HN 1.182 nan 8.290 nan 0.000 0.522 518 Q N -1.285 118.570 119.800 0.091 0.000 2.297 518 Q HA 0.715 5.055 4.340 0.000 0.000 0.268 518 Q C 0.620 176.688 176.000 0.113 0.000 1.045 518 Q CA -0.158 55.709 55.803 0.107 0.000 0.861 518 Q CB 1.401 30.145 28.738 0.011 0.000 1.344 518 Q HN 1.635 nan 8.270 nan 0.000 0.452 519 C N 1.886 121.164 119.300 -0.037 0.000 2.540 519 C HA 0.467 4.927 4.460 0.000 0.000 0.377 519 C C 1.751 176.536 174.990 -0.342 0.000 1.274 519 C CA 0.456 59.182 59.018 -0.486 0.000 1.718 519 C CB -1.164 26.070 27.740 -0.843 0.000 2.391 519 C HN 1.036 nan 8.230 nan 0.000 0.565 520 S N 4.855 120.365 115.700 -0.316 0.000 2.458 520 S HA 0.158 4.629 4.470 0.000 0.000 0.223 520 S C 0.039 174.481 174.600 -0.263 0.000 1.019 520 S CA 0.194 58.252 58.200 -0.237 0.000 0.937 520 S CB -0.067 63.017 63.200 -0.194 0.000 0.788 520 S HN 0.785 nan 8.310 nan 0.000 0.511 521 L N 0.930 121.950 121.223 -0.337 0.000 2.472 521 L HA 0.616 4.956 4.340 0.000 0.000 0.260 521 L C -1.653 174.996 176.870 -0.367 0.000 0.963 521 L CA -0.008 54.649 54.840 -0.306 0.000 0.829 521 L CB 2.112 44.017 42.059 -0.258 0.000 1.348 521 L HN 0.041 nan 8.230 nan 0.000 0.408 522 T N 5.425 119.792 114.554 -0.311 0.000 2.847 522 T HA 0.623 4.973 4.350 0.000 0.000 0.291 522 T C -0.711 173.832 174.700 -0.261 0.000 0.998 522 T CA -0.273 61.646 62.100 -0.301 0.000 0.967 522 T CB 0.801 69.512 68.868 -0.261 0.000 0.954 522 T HN 0.424 nan 8.240 nan 0.000 0.441 523 L N 2.735 123.770 121.223 -0.312 0.000 2.287 523 L HA 0.582 4.922 4.340 0.000 0.000 0.287 523 L C 0.201 176.963 176.870 -0.181 0.000 1.022 523 L CA -0.687 53.950 54.840 -0.339 0.000 0.814 523 L CB 1.533 43.120 42.059 -0.787 0.000 1.217 523 L HN 0.540 nan 8.230 nan 0.000 0.420 524 S N 4.226 119.888 115.700 -0.064 0.000 2.475 524 S HA 0.739 5.209 4.470 0.000 0.000 0.298 524 S C -0.191 174.456 174.600 0.079 0.000 1.119 524 S CA -0.600 57.603 58.200 0.004 0.000 1.085 524 S CB 1.719 64.921 63.200 0.002 0.000 1.028 524 S HN 0.549 nan 8.310 nan 0.000 0.489 525 I N -0.923 119.703 120.570 0.093 0.000 3.516 525 I HA 0.834 5.004 4.170 0.000 0.000 0.297 525 I C 1.057 177.215 176.117 0.068 0.000 1.139 525 I CA -1.122 60.247 61.300 0.116 0.000 1.020 525 I CB 0.571 38.673 38.000 0.169 0.000 1.341 525 I HN 0.540 nan 8.210 nan 0.000 0.490 526 E N 0.263 120.495 120.200 0.053 0.000 2.230 526 E HA 0.032 4.382 4.350 0.000 0.000 0.192 526 E C 0.309 176.923 176.600 0.025 0.000 0.987 526 E CA 1.154 57.574 56.400 0.033 0.000 0.841 526 E CB -0.182 29.532 29.700 0.022 0.000 0.783 526 E HN 0.767 nan 8.360 nan 0.000 0.481 527 D N -2.545 117.869 120.400 0.023 0.000 2.585 527 D HA 0.508 5.149 4.640 0.000 0.000 0.254 527 D C 0.130 176.435 176.300 0.008 0.000 1.067 527 D CA 0.033 54.038 54.000 0.008 0.000 1.090 527 D CB 1.677 42.472 40.800 -0.008 0.000 1.408 527 D HN 0.219 nan 8.370 nan 0.000 0.554 528 G N -0.288 108.503 108.800 -0.014 0.000 2.491 528 G HA2 0.391 4.351 3.960 0.000 0.000 0.238 528 G HA3 0.391 4.351 3.960 0.000 0.000 0.238 528 G C -0.276 174.589 174.900 -0.059 0.000 1.277 528 G CA -0.167 44.919 45.100 -0.023 0.000 0.851 528 G HN 0.242 nan 8.290 nan 0.000 0.573 529 V N 1.703 121.602 119.914 -0.024 0.000 2.394 529 V HA 0.320 4.440 4.120 0.000 0.000 0.282 529 V C 1.295 177.327 176.094 -0.104 0.000 1.031 529 V CA 0.257 62.539 62.300 -0.029 0.000 0.881 529 V CB 1.302 33.152 31.823 0.045 0.000 0.982 529 V HN 1.042 nan 8.190 nan 0.000 0.451 530 T N -0.370 114.050 114.554 -0.224 0.000 3.014 530 T HA 0.180 4.531 4.350 0.000 0.000 0.250 530 T C 0.637 175.229 174.700 -0.180 0.000 1.060 530 T CA 0.480 62.346 62.100 -0.390 0.000 1.040 530 T CB 0.538 68.960 68.868 -0.743 0.000 0.971 530 T HN 0.662 nan 8.240 nan 0.000 0.497 531 T N 1.021 115.529 114.554 -0.078 0.000 2.957 531 T HA 0.569 4.919 4.350 0.000 0.000 0.336 531 T C -1.844 172.883 174.700 0.045 0.000 1.462 531 T CA -0.258 61.839 62.100 -0.006 0.000 1.073 531 T CB 1.691 70.546 68.868 -0.022 0.000 1.319 531 T HN 0.672 nan 8.240 nan 0.000 0.485 532 V N 0.707 120.669 119.914 0.080 0.000 3.078 532 V HA 1.099 5.219 4.120 0.000 0.000 0.311 532 V C -0.587 175.587 176.094 0.132 0.000 1.138 532 V CA -0.733 61.637 62.300 0.118 0.000 1.007 532 V CB 1.297 33.196 31.823 0.127 0.000 1.045 532 V HN 1.546 nan 8.190 nan 0.000 0.432 533 A N 1.897 124.825 122.820 0.180 0.000 2.574 533 A HA 0.862 5.182 4.320 0.000 0.000 0.297 533 A C -1.228 176.525 177.584 0.282 0.000 1.062 533 A CA -0.601 51.578 52.037 0.237 0.000 0.686 533 A CB 2.011 21.183 19.000 0.285 0.000 1.285 533 A HN 1.479 nan 8.150 nan 0.000 0.403 534 V N 2.189 122.168 119.914 0.109 0.000 2.483 534 V HA 0.521 4.641 4.120 0.000 0.000 0.295 534 V C 0.835 176.754 176.094 -0.293 0.000 1.035 534 V CA -0.153 62.047 62.300 -0.166 0.000 0.896 534 V CB 1.726 33.286 31.823 -0.439 0.000 0.986 534 V HN 1.163 nan 8.190 nan 0.000 0.447 535 S N 6.573 121.821 115.700 -0.754 0.000 2.560 535 S HA 0.298 4.768 4.470 0.000 0.000 0.284 535 S C -2.033 172.311 174.600 -0.427 0.000 1.327 535 S CA -0.778 56.737 58.200 -1.141 0.000 1.055 535 S CB 0.558 63.096 63.200 -1.102 0.000 0.868 535 S HN 0.671 nan 8.310 nan 0.000 0.506 536 P HA 0.377 nan 4.420 nan 0.000 0.274 536 P C 1.198 178.455 177.300 -0.072 0.000 1.246 536 P CA 0.719 63.766 63.100 -0.088 0.000 0.795 536 P CB 0.358 32.051 31.700 -0.013 0.000 1.006 537 G N 3.001 111.788 108.800 -0.023 0.000 4.269 537 G HA2 -0.317 3.643 3.960 0.000 0.000 0.290 537 G HA3 -0.317 3.643 3.960 0.000 0.000 0.290 537 G C 0.577 175.474 174.900 -0.004 0.000 1.570 537 G CA 0.761 45.855 45.100 -0.009 0.000 1.072 537 G HN 0.607 nan 8.290 nan 0.000 0.681 538 D N 1.031 121.414 120.400 -0.029 0.000 2.367 538 D HA 0.413 5.053 4.640 0.000 0.000 0.207 538 D C 1.838 178.141 176.300 0.006 0.000 1.034 538 D CA 1.277 55.270 54.000 -0.013 0.000 0.861 538 D CB -0.390 40.386 40.800 -0.040 0.000 0.943 538 D HN 2.023 nan 8.370 nan 0.000 0.515 539 G N 0.009 108.774 108.800 -0.058 0.000 2.246 539 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 539 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 539 G C 1.153 176.029 174.900 -0.041 0.000 1.055 539 G CA 0.814 45.871 45.100 -0.072 0.000 0.851 539 G HN 0.753 nan 8.290 nan 0.000 0.500 540 K N -1.427 118.851 120.400 -0.204 0.000 2.148 540 K HA 0.287 4.607 4.320 0.000 0.000 0.204 540 K C 0.881 177.242 176.600 -0.399 0.000 1.050 540 K CA 1.461 57.529 56.287 -0.364 0.000 0.942 540 K CB -0.136 31.969 32.500 -0.658 0.000 0.724 540 K HN 0.785 nan 8.250 nan 0.000 0.446 541 Y N -1.589 118.698 120.300 -0.021 0.000 2.485 541 Y HA 0.635 5.185 4.550 0.000 0.000 0.345 541 Y C -0.135 175.822 175.900 0.094 0.000 0.998 541 Y CA -1.394 56.753 58.100 0.079 0.000 1.059 541 Y CB 2.088 40.635 38.460 0.145 0.000 1.234 541 Y HN -0.055 nan 8.280 nan 0.000 0.461 542 I N 2.077 122.940 120.570 0.489 0.000 2.509 542 I HA 0.694 4.864 4.170 0.000 0.000 0.293 542 I C -0.693 175.761 176.117 0.563 0.000 1.020 542 I CA -0.716 60.851 61.300 0.446 0.000 1.088 542 I CB 1.832 40.039 38.000 0.345 0.000 1.267 542 I HN 0.722 nan 8.210 nan 0.000 0.430 543 A N 4.809 127.915 122.820 0.476 0.000 2.356 543 A HA 0.986 5.306 4.320 0.000 0.000 0.323 543 A C -1.024 176.693 177.584 0.221 0.000 1.119 543 A CA -0.536 51.624 52.037 0.206 0.000 0.790 543 A CB 1.742 20.632 19.000 -0.183 0.000 1.273 543 A HN 0.801 nan 8.150 nan 0.000 0.452 544 A N 0.393 123.308 122.820 0.159 0.000 2.488 544 A HA 0.775 5.096 4.320 0.000 0.000 0.298 544 A C -0.034 177.565 177.584 0.025 0.000 1.044 544 A CA 0.044 52.184 52.037 0.170 0.000 0.693 544 A CB 1.332 20.570 19.000 0.398 0.000 1.272 544 A HN 1.932 nan 8.150 nan 0.000 0.402 545 G N 0.084 108.880 108.800 -0.007 0.000 2.389 545 G HA2 0.585 4.545 3.960 0.000 0.000 0.328 545 G HA3 0.585 4.545 3.960 0.000 0.000 0.328 545 G C -0.271 174.591 174.900 -0.064 0.000 1.133 545 G CA 0.129 45.194 45.100 -0.059 0.000 0.891 545 G HN 1.210 nan 8.290 nan 0.000 0.485 546 S N 0.460 116.116 115.700 -0.075 0.000 2.595 546 S HA 0.368 4.839 4.470 0.000 0.000 0.281 546 S C 1.239 175.784 174.600 -0.092 0.000 1.117 546 S CA -0.818 57.336 58.200 -0.076 0.000 0.873 546 S CB 1.412 64.594 63.200 -0.028 0.000 1.108 546 S HN 0.423 nan 8.310 nan 0.000 0.477 547 L N 1.581 122.741 121.223 -0.105 0.000 2.265 547 L HA -0.041 4.299 4.340 0.000 0.000 0.215 547 L C 1.321 178.165 176.870 -0.044 0.000 1.117 547 L CA 1.274 56.064 54.840 -0.083 0.000 0.782 547 L CB -0.499 41.506 42.059 -0.090 0.000 0.914 547 L HN 0.755 nan 8.230 nan 0.000 0.441 548 D N -0.212 120.166 120.400 -0.036 0.000 2.323 548 D HA -0.072 4.568 4.640 0.000 0.000 0.239 548 D C 0.788 177.077 176.300 -0.018 0.000 1.129 548 D CA -0.172 53.815 54.000 -0.023 0.000 0.865 548 D CB -0.080 40.709 40.800 -0.018 0.000 0.913 548 D HN 0.232 nan 8.370 nan 0.000 0.517 549 R N -2.307 118.184 120.500 -0.015 0.000 3.922 549 R HA -0.159 4.181 4.340 0.000 0.000 0.447 549 R C 0.211 176.529 176.300 0.030 0.000 1.035 549 R CA 1.046 57.158 56.100 0.020 0.000 1.289 549 R CB -2.300 28.023 30.300 0.038 0.000 1.906 549 R HN 0.380 nan 8.270 nan 0.000 0.540 550 A N 0.593 123.394 122.820 -0.032 0.000 2.299 550 A HA 0.769 5.089 4.320 0.000 0.000 0.332 550 A C -0.120 177.375 177.584 -0.148 0.000 1.131 550 A CA -0.438 51.540 52.037 -0.098 0.000 0.844 550 A CB 1.659 20.584 19.000 -0.126 0.000 1.251 550 A HN -0.003 nan 8.150 nan 0.000 0.486 551 V N 1.256 121.001 119.914 -0.283 0.000 2.487 551 V HA 0.504 4.625 4.120 0.000 0.000 0.298 551 V C -0.125 175.723 176.094 -0.410 0.000 1.028 551 V CA -0.500 61.603 62.300 -0.328 0.000 0.860 551 V CB 1.489 33.030 31.823 -0.470 0.000 0.991 551 V HN 0.933 nan 8.190 nan 0.000 0.427 552 R N 2.841 123.100 120.500 -0.402 0.000 2.637 552 R HA 0.845 5.185 4.340 0.000 0.000 0.291 552 R C -1.518 174.389 176.300 -0.655 0.000 0.963 552 R CA -0.743 54.967 56.100 -0.650 0.000 0.901 552 R CB 2.524 32.240 30.300 -0.974 0.000 1.160 552 R HN 0.500 nan 8.270 nan 0.000 0.457 553 V N 2.437 121.962 119.914 -0.648 0.000 2.487 553 V HA 0.457 4.577 4.120 0.000 0.000 0.298 553 V C -0.613 175.305 176.094 -0.294 0.000 1.028 553 V CA -0.880 61.232 62.300 -0.313 0.000 0.860 553 V CB 1.598 33.284 31.823 -0.229 0.000 0.991 553 V HN 0.618 nan 8.190 nan 0.000 0.427 554 W N 1.550 122.928 121.300 0.130 0.000 2.706 554 W HA 0.385 5.046 4.660 0.000 0.000 0.346 554 W C -0.119 176.584 176.519 0.306 0.000 1.071 554 W CA -0.628 56.821 57.345 0.173 0.000 1.206 554 W CB 1.744 31.287 29.460 0.138 0.000 1.413 554 W HN 0.564 nan 8.180 nan 0.000 0.542 555 D N 1.064 121.797 120.400 0.556 0.000 2.339 555 D HA -0.006 4.634 4.640 0.000 0.000 0.256 555 D C 1.331 177.824 176.300 0.322 0.000 1.214 555 D CA 0.304 54.596 54.000 0.487 0.000 0.877 555 D CB 1.331 42.373 40.800 0.402 0.000 1.111 555 D HN 0.356 nan 8.370 nan 0.000 0.478 556 S N 2.582 118.445 115.700 0.272 0.000 2.399 556 S HA -0.231 4.239 4.470 0.000 0.000 0.231 556 S C 1.831 176.488 174.600 0.095 0.000 1.022 556 S CA 1.503 59.844 58.200 0.235 0.000 0.983 556 S CB -0.284 63.148 63.200 0.386 0.000 0.803 556 S HN 0.615 nan 8.310 nan 0.000 0.480 557 E N 1.546 121.774 120.200 0.047 0.000 2.112 557 E HA -0.041 4.309 4.350 0.000 0.000 0.190 557 E C 2.153 178.696 176.600 -0.096 0.000 0.979 557 E CA 1.565 57.946 56.400 -0.032 0.000 0.814 557 E CB -1.481 28.204 29.700 -0.024 0.000 0.762 557 E HN 0.951 nan 8.360 nan 0.000 0.460 558 T N -5.087 109.396 114.554 -0.119 0.000 3.037 558 T HA 0.405 4.755 4.350 0.000 0.000 0.252 558 T C 2.013 176.441 174.700 -0.453 0.000 1.073 558 T CA 1.250 63.129 62.100 -0.369 0.000 1.091 558 T CB 0.531 69.075 68.868 -0.540 0.000 0.935 558 T HN 1.450 nan 8.240 nan 0.000 0.488 559 G N 1.052 109.753 108.800 -0.165 0.000 2.179 559 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 559 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 559 G C 0.004 175.004 174.900 0.167 0.000 0.977 559 G CA -0.157 44.889 45.100 -0.090 0.000 0.641 559 G HN 0.617 nan 8.290 nan 0.000 0.533 560 F N -0.034 120.062 119.950 0.243 0.000 2.456 560 F HA 0.461 4.989 4.527 0.000 0.000 0.358 560 F C 0.982 176.977 175.800 0.325 0.000 1.095 560 F CA -1.112 57.035 58.000 0.245 0.000 1.216 560 F CB 0.853 39.942 39.000 0.148 0.000 1.125 560 F HN 0.091 nan 8.300 nan 0.000 0.549 561 L N 5.293 126.777 121.223 0.435 0.000 2.433 561 L HA 0.113 4.453 4.340 0.000 0.000 0.275 561 L C 0.225 177.077 176.870 -0.030 0.000 1.128 561 L CA 0.305 55.135 54.840 -0.016 0.000 0.875 561 L CB 0.900 42.885 42.059 -0.122 0.000 1.171 561 L HN 0.590 nan 8.230 nan 0.000 0.463 562 V N 3.489 123.348 119.914 -0.092 0.000 3.125 562 V HA 0.240 4.361 4.120 0.000 0.000 0.249 562 V C 0.545 176.536 176.094 -0.172 0.000 1.113 562 V CA 0.520 62.770 62.300 -0.083 0.000 1.106 562 V CB -0.241 31.540 31.823 -0.071 0.000 0.768 562 V HN 0.864 nan 8.190 nan 0.000 0.468 563 E N -0.346 119.696 120.200 -0.264 0.000 2.352 563 E HA 0.514 4.864 4.350 0.000 0.000 0.280 563 E C -0.741 175.647 176.600 -0.354 0.000 0.930 563 E CA -0.633 55.603 56.400 -0.273 0.000 0.765 563 E CB 1.939 31.479 29.700 -0.266 0.000 1.219 563 E HN 0.138 nan 8.360 nan 0.000 0.434 564 R N 5.107 125.423 120.500 -0.307 0.000 2.468 564 R HA 0.348 4.688 4.340 0.000 0.000 0.302 564 R C -1.231 174.869 176.300 -0.334 0.000 1.041 564 R CA -0.492 55.410 56.100 -0.330 0.000 0.899 564 R CB 0.501 30.651 30.300 -0.250 0.000 1.167 564 R HN 0.484 nan 8.270 nan 0.000 0.483 565 L N 4.970 125.901 121.223 -0.487 0.000 2.328 565 L HA 0.316 4.656 4.340 0.000 0.000 0.280 565 L C -0.029 176.566 176.870 -0.458 0.000 1.111 565 L CA -0.453 53.983 54.840 -0.674 0.000 0.909 565 L CB 0.300 41.462 42.059 -1.495 0.000 1.277 565 L HN 0.467 nan 8.230 nan 0.000 0.433 574 G N 0.754 109.545 108.800 -0.015 0.000 2.572 574 G HA2 0.512 4.472 3.960 0.000 0.000 0.261 574 G HA3 0.512 4.472 3.960 0.000 0.000 0.261 574 G C -0.331 174.540 174.900 -0.049 0.000 1.197 574 G CA -0.414 44.755 45.100 0.115 0.000 0.870 574 G HN 0.413 nan 8.290 nan 0.000 0.548 575 H N -0.144 119.006 119.070 0.134 0.000 2.852 575 H HA 0.089 4.645 4.556 0.000 0.000 0.362 575 H C 0.415 175.720 175.328 -0.038 0.000 1.122 575 H CA 0.330 56.411 56.048 0.055 0.000 1.419 575 H CB 1.514 31.346 29.762 0.116 0.000 1.401 575 H HN 0.302 nan 8.280 nan 0.000 0.609 576 K N 0.661 121.113 120.400 0.088 0.000 2.374 576 K HA 0.105 4.425 4.320 0.000 0.000 0.196 576 K C -0.133 176.491 176.600 0.040 0.000 1.023 576 K CA 0.208 56.504 56.287 0.015 0.000 1.103 576 K CB 0.604 33.092 32.500 -0.019 0.000 0.848 576 K HN 0.504 nan 8.250 nan 0.000 0.528 577 D N -1.943 118.489 120.400 0.053 0.000 2.665 577 D HA 0.204 4.844 4.640 0.000 0.000 0.287 577 D C -0.983 175.296 176.300 -0.036 0.000 1.266 577 D CA -0.472 53.524 54.000 -0.007 0.000 0.830 577 D CB 1.530 42.307 40.800 -0.038 0.000 1.356 577 D HN -0.224 nan 8.370 nan 0.000 0.437 578 S N -0.014 115.648 115.700 -0.064 0.000 2.573 578 S HA 0.126 4.596 4.470 0.000 0.000 0.297 578 S C 0.193 174.768 174.600 -0.043 0.000 1.280 578 S CA -0.334 57.845 58.200 -0.036 0.000 1.061 578 S CB 0.373 63.586 63.200 0.022 0.000 0.812 578 S HN 0.240 nan 8.310 nan 0.000 0.500 579 V N 4.075 123.956 119.914 -0.056 0.000 2.465 579 V HA 0.181 4.301 4.120 0.000 0.000 0.279 579 V C -0.135 175.963 176.094 0.007 0.000 1.045 579 V CA -0.117 62.122 62.300 -0.101 0.000 0.938 579 V CB 0.834 32.584 31.823 -0.121 0.000 0.986 579 V HN 0.943 nan 8.190 nan 0.000 0.467 580 Y N 2.206 122.392 120.300 -0.190 0.000 2.430 580 Y HA 0.376 4.926 4.550 0.000 0.000 0.248 580 Y C 1.160 177.007 175.900 -0.089 0.000 1.108 580 Y CA 0.205 58.215 58.100 -0.151 0.000 1.264 580 Y CB 1.064 39.426 38.460 -0.163 0.000 1.172 580 Y HN 0.603 nan 8.280 nan 0.000 0.520 581 S N 0.061 115.784 115.700 0.039 0.000 2.535 581 S HA 0.709 5.179 4.470 0.000 0.000 0.272 581 S C -1.684 172.931 174.600 0.024 0.000 1.149 581 S CA -0.439 57.781 58.200 0.033 0.000 0.888 581 S CB 0.686 63.922 63.200 0.060 0.000 1.110 581 S HN 0.082 nan 8.310 nan 0.000 0.463 582 V N 1.578 121.505 119.914 0.021 0.000 3.012 582 V HA 1.009 5.129 4.120 0.000 0.000 0.307 582 V C -0.721 175.383 176.094 0.016 0.000 1.166 582 V CA -0.516 61.785 62.300 0.001 0.000 0.974 582 V CB 1.101 32.891 31.823 -0.055 0.000 1.040 582 V HN 1.415 nan 8.190 nan 0.000 0.428 583 V N 0.092 120.006 119.914 0.000 0.000 3.188 583 V HA 0.784 4.904 4.120 0.000 0.000 0.305 583 V C -1.015 175.091 176.094 0.020 0.000 1.232 583 V CA -0.769 61.574 62.300 0.072 0.000 1.043 583 V CB 1.887 33.777 31.823 0.111 0.000 1.068 583 V HN 0.875 nan 8.190 nan 0.000 0.439 584 F N 1.216 121.213 119.950 0.077 0.000 2.378 584 F HA 0.692 5.220 4.527 0.000 0.000 0.325 584 F C 1.393 177.239 175.800 0.077 0.000 1.097 584 F CA 0.196 58.245 58.000 0.081 0.000 1.079 584 F CB 1.819 40.869 39.000 0.083 0.000 1.240 584 F HN 0.863 nan 8.300 nan 0.000 0.519 585 T N -0.943 113.773 114.554 0.270 0.000 2.868 585 T HA 0.247 4.597 4.350 0.000 0.000 0.292 585 T C 1.068 175.878 174.700 0.184 0.000 1.028 585 T CA -0.716 61.490 62.100 0.177 0.000 1.059 585 T CB 0.795 69.749 68.868 0.142 0.000 0.991 585 T HN 0.563 nan 8.240 nan 0.000 0.531 586 R N 0.643 121.220 120.500 0.128 0.000 2.241 586 R HA -0.044 4.296 4.340 0.000 0.000 0.224 586 R C 1.427 177.781 176.300 0.090 0.000 1.101 586 R CA 1.255 57.418 56.100 0.105 0.000 0.995 586 R CB -0.258 30.090 30.300 0.081 0.000 0.870 586 R HN 0.808 nan 8.270 nan 0.000 0.463 587 D N -1.093 119.366 120.400 0.098 0.000 2.340 587 D HA 0.046 4.686 4.640 0.000 0.000 0.220 587 D C 1.171 177.533 176.300 0.103 0.000 1.039 587 D CA 0.653 54.704 54.000 0.086 0.000 0.866 587 D CB 0.006 40.853 40.800 0.080 0.000 0.913 587 D HN 0.172 nan 8.370 nan 0.000 0.523 588 G N 0.477 109.360 108.800 0.139 0.000 2.175 588 G HA2 -0.370 3.590 3.960 0.000 0.000 0.265 588 G HA3 -0.370 3.590 3.960 0.000 0.000 0.265 588 G C 1.091 176.139 174.900 0.247 0.000 0.979 588 G CA 0.638 45.836 45.100 0.164 0.000 0.663 588 G HN 0.368 nan 8.290 nan 0.000 0.533 589 Q N -0.347 119.577 119.800 0.207 0.000 2.354 589 Q HA 0.250 4.590 4.340 0.000 0.000 0.203 589 Q C 1.134 177.245 176.000 0.185 0.000 0.933 589 Q CA 1.230 57.141 55.803 0.181 0.000 0.901 589 Q CB 0.512 29.325 28.738 0.126 0.000 1.007 589 Q HN 0.564 nan 8.270 nan 0.000 0.495 590 S N -0.896 114.928 115.700 0.206 0.000 2.697 590 S HA 0.664 5.135 4.470 0.000 0.000 0.289 590 S C -0.782 173.878 174.600 0.100 0.000 1.149 590 S CA -0.710 57.582 58.200 0.153 0.000 0.850 590 S CB 2.474 65.752 63.200 0.129 0.000 1.151 590 S HN -0.111 nan 8.310 nan 0.000 0.491 591 V N 1.548 121.485 119.914 0.038 0.000 2.680 591 V HA 0.625 4.746 4.120 0.000 0.000 0.309 591 V C -0.941 175.227 176.094 0.124 0.000 1.052 591 V CA -0.582 61.663 62.300 -0.091 0.000 0.908 591 V CB 1.925 33.575 31.823 -0.288 0.000 1.001 591 V HN 0.668 nan 8.190 nan 0.000 0.431 592 V N 3.570 123.527 119.914 0.073 0.000 2.495 592 V HA 0.703 4.823 4.120 0.000 0.000 0.298 592 V C -0.061 176.115 176.094 0.138 0.000 1.031 592 V CA -0.373 61.998 62.300 0.118 0.000 0.871 592 V CB 2.023 33.864 31.823 0.030 0.000 0.988 592 V HN 1.007 nan 8.190 nan 0.000 0.432 593 S N 2.858 118.710 115.700 0.254 0.000 2.526 593 S HA 0.889 5.359 4.470 0.000 0.000 0.293 593 S C -0.229 174.495 174.600 0.207 0.000 1.092 593 S CA -0.487 57.867 58.200 0.258 0.000 0.980 593 S CB 2.032 65.513 63.200 0.468 0.000 1.048 593 S HN 1.093 nan 8.310 nan 0.000 0.483 594 G N 0.287 109.127 108.800 0.065 0.000 2.415 594 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 594 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 594 G C -0.837 173.983 174.900 -0.132 0.000 1.182 594 G CA -0.672 44.434 45.100 0.011 0.000 0.924 594 G HN 0.950 nan 8.290 nan 0.000 0.470 595 S N 1.018 116.613 115.700 -0.175 0.000 2.627 595 S HA 0.400 4.870 4.470 0.000 0.000 0.283 595 S C 1.085 175.594 174.600 -0.152 0.000 1.127 595 S CA -0.821 57.217 58.200 -0.270 0.000 0.863 595 S CB 1.375 64.210 63.200 -0.608 0.000 1.121 595 S HN 0.418 nan 8.310 nan 0.000 0.479 596 L N 1.653 122.721 121.223 -0.258 0.000 2.456 596 L HA 0.021 4.361 4.340 0.000 0.000 0.224 596 L C 1.380 178.241 176.870 -0.016 0.000 1.148 596 L CA 1.015 55.632 54.840 -0.372 0.000 0.825 596 L CB -0.634 40.904 42.059 -0.869 0.000 0.937 596 L HN 0.769 nan 8.230 nan 0.000 0.450 597 D N -0.082 120.339 120.400 0.034 0.000 2.352 597 D HA -0.129 4.512 4.640 0.000 0.000 0.232 597 D C 0.866 177.277 176.300 0.186 0.000 1.055 597 D CA -0.059 54.031 54.000 0.150 0.000 0.891 597 D CB -0.061 40.869 40.800 0.216 0.000 0.897 597 D HN 0.199 nan 8.370 nan 0.000 0.529 598 R N -1.499 119.101 120.500 0.166 0.000 3.919 598 R HA -0.149 4.191 4.340 0.000 0.000 0.412 598 R C -0.220 176.190 176.300 0.183 0.000 1.102 598 R CA 1.029 57.232 56.100 0.172 0.000 1.082 598 R CB -2.734 27.660 30.300 0.157 0.000 1.671 598 R HN 0.489 nan 8.270 nan 0.000 0.540 599 S N -0.938 114.871 115.700 0.182 0.000 2.648 599 S HA 0.808 5.278 4.470 0.000 0.000 0.305 599 S C 0.063 174.777 174.600 0.189 0.000 1.094 599 S CA -0.789 57.501 58.200 0.151 0.000 0.983 599 S CB 3.053 66.308 63.200 0.092 0.000 1.101 599 S HN 0.008 nan 8.310 nan 0.000 0.514 600 V N 1.388 121.347 119.914 0.076 0.000 2.715 600 V HA 0.633 4.753 4.120 0.000 0.000 0.310 600 V C -0.420 175.729 176.094 0.092 0.000 1.054 600 V CA -0.725 61.607 62.300 0.053 0.000 0.928 600 V CB 1.851 33.527 31.823 -0.246 0.000 1.007 600 V HN 0.958 nan 8.190 nan 0.000 0.437 601 K N 2.688 123.153 120.400 0.108 0.000 2.426 601 K HA 0.656 4.977 4.320 0.000 0.000 0.251 601 K C -1.715 174.821 176.600 -0.106 0.000 0.941 601 K CA -0.882 55.324 56.287 -0.134 0.000 0.808 601 K CB 2.602 34.784 32.500 -0.530 0.000 1.265 601 K HN 0.413 nan 8.250 nan 0.000 0.432 602 L N 2.756 123.866 121.223 -0.188 0.000 2.287 602 L HA 0.508 4.848 4.340 0.000 0.000 0.287 602 L C -1.897 174.839 176.870 -0.222 0.000 1.022 602 L CA -0.136 54.673 54.840 -0.051 0.000 0.814 602 L CB 0.456 42.567 42.059 0.086 0.000 1.217 602 L HN 0.524 nan 8.230 nan 0.000 0.420 603 W N 4.039 125.321 121.300 -0.029 0.000 2.529 603 W HA 0.503 5.163 4.660 0.000 0.000 0.321 603 W C -0.154 176.340 176.519 -0.042 0.000 1.047 603 W CA -0.455 56.856 57.345 -0.056 0.000 1.216 603 W CB 1.017 30.426 29.460 -0.085 0.000 1.357 603 W HN 0.494 nan 8.180 nan 0.000 0.489 604 N N 3.334 122.144 118.700 0.183 0.000 2.419 604 N HA 0.416 5.156 4.740 0.000 0.000 0.264 604 N C -0.243 175.326 175.510 0.098 0.000 1.031 604 N CA -0.618 52.499 53.050 0.112 0.000 0.951 604 N CB 1.119 39.646 38.487 0.066 0.000 1.101 604 N HN 0.170 nan 8.380 nan 0.000 0.488 622 C N 5.137 124.397 119.300 -0.067 0.000 2.322 622 C HA 0.517 4.977 4.460 0.000 0.000 0.343 622 C C 1.626 176.401 174.990 -0.360 0.000 1.190 622 C CA -0.110 58.583 59.018 -0.542 0.000 1.704 622 C CB -1.038 26.107 27.740 -0.993 0.000 2.293 622 C HN 1.078 nan 8.230 nan 0.000 0.523 623 E N 2.808 122.830 120.200 -0.296 0.000 2.086 623 E HA 0.071 4.421 4.350 0.000 0.000 0.190 623 E C -0.119 176.292 176.600 -0.314 0.000 0.975 623 E CA 1.062 57.322 56.400 -0.232 0.000 0.813 623 E CB 0.490 30.110 29.700 -0.133 0.000 0.768 623 E HN 0.667 nan 8.360 nan 0.000 0.457 624 V N 0.510 120.186 119.914 -0.396 0.000 2.808 624 V HA 0.253 4.373 4.120 0.000 0.000 0.308 624 V C -0.727 174.973 176.094 -0.658 0.000 1.099 624 V CA -0.840 61.121 62.300 -0.565 0.000 0.920 624 V CB 2.068 33.445 31.823 -0.743 0.000 1.014 624 V HN -0.049 nan 8.190 nan 0.000 0.425 625 T N 4.087 118.258 114.554 -0.638 0.000 2.809 625 T HA 0.536 4.886 4.350 0.000 0.000 0.296 625 T C -0.923 173.433 174.700 -0.573 0.000 1.015 625 T CA -0.192 61.615 62.100 -0.489 0.000 0.954 625 T CB 0.219 68.883 68.868 -0.340 0.000 0.950 625 T HN 0.408 nan 8.240 nan 0.000 0.450 626 Y N 3.588 123.589 120.300 -0.498 0.000 2.365 626 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 626 Y C 0.473 176.057 175.900 -0.527 0.000 1.016 626 Y CA -1.243 56.392 58.100 -0.775 0.000 1.196 626 Y CB 0.352 37.727 38.460 -1.809 0.000 1.167 626 Y HN 0.364 nan 8.280 nan 0.000 0.509 627 I N 2.416 122.984 120.570 -0.004 0.000 2.404 627 I HA 0.499 4.669 4.170 0.000 0.000 0.293 627 I C 0.835 177.199 176.117 0.412 0.000 0.992 627 I CA -0.308 61.075 61.300 0.138 0.000 1.149 627 I CB 1.320 39.322 38.000 0.002 0.000 1.315 627 I HN 0.880 nan 8.210 nan 0.000 0.446 628 G N 5.099 114.099 108.800 0.333 0.000 3.953 628 G HA2 -0.056 3.904 3.960 0.000 0.000 0.175 628 G HA3 -0.056 3.904 3.960 0.000 0.000 0.175 628 G C 0.286 175.175 174.900 -0.019 0.000 0.875 628 G CA -0.394 44.768 45.100 0.103 0.000 0.908 628 G HN 0.508 nan 8.290 nan 0.000 0.367 629 H N 1.024 120.191 119.070 0.161 0.000 2.815 629 H HA 0.314 4.870 4.556 0.000 0.000 0.350 629 H C 0.529 175.873 175.328 0.027 0.000 1.080 629 H CA 0.637 56.730 56.048 0.075 0.000 1.433 629 H CB 1.675 31.520 29.762 0.137 0.000 1.432 629 H HN 0.141 nan 8.280 nan 0.000 0.592 630 K N 0.974 121.456 120.400 0.136 0.000 2.374 630 K HA 0.084 4.404 4.320 0.000 0.000 0.196 630 K C -0.031 176.574 176.600 0.009 0.000 1.023 630 K CA 0.147 56.459 56.287 0.043 0.000 1.103 630 K CB 0.718 33.217 32.500 -0.002 0.000 0.848 630 K HN 0.490 nan 8.250 nan 0.000 0.528 631 D N -1.482 118.930 120.400 0.020 0.000 2.838 631 D HA 0.192 4.832 4.640 0.000 0.000 0.334 631 D C -0.873 175.439 176.300 0.021 0.000 1.315 631 D CA -0.933 53.018 54.000 -0.082 0.000 0.917 631 D CB 0.649 41.330 40.800 -0.199 0.000 1.435 631 D HN -0.155 nan 8.370 nan 0.000 0.517 632 F N 0.501 120.388 119.950 -0.106 0.000 2.604 632 F HA 0.033 4.560 4.527 0.000 0.000 0.390 632 F C 0.860 176.537 175.800 -0.206 0.000 1.053 632 F CA -0.300 57.602 58.000 -0.164 0.000 1.256 632 F CB 0.362 39.222 39.000 -0.232 0.000 0.996 632 F HN -0.145 nan 8.300 nan 0.000 0.564 633 V N 6.485 126.400 119.914 0.001 0.000 2.406 633 V HA 0.083 4.203 4.120 0.000 0.000 0.272 633 V C 0.645 176.693 176.094 -0.077 0.000 1.043 633 V CA -0.191 62.045 62.300 -0.105 0.000 0.915 633 V CB 1.456 33.258 31.823 -0.035 0.000 0.988 633 V HN 0.729 nan 8.190 nan 0.000 0.466 634 L N 3.100 124.287 121.223 -0.061 0.000 2.609 634 L HA 0.374 4.714 4.340 0.000 0.000 0.230 634 L C 0.771 177.676 176.870 0.059 0.000 1.087 634 L CA 0.535 55.376 54.840 0.001 0.000 0.874 634 L CB 0.726 42.785 42.059 0.000 0.000 1.114 634 L HN 0.660 nan 8.230 nan 0.000 0.488 635 S N -0.137 115.584 115.700 0.035 0.000 2.535 635 S HA 0.615 5.085 4.470 0.000 0.000 0.272 635 S C -1.067 173.565 174.600 0.053 0.000 1.149 635 S CA -0.605 57.629 58.200 0.057 0.000 0.888 635 S CB 1.736 64.977 63.200 0.067 0.000 1.110 635 S HN -0.025 nan 8.310 nan 0.000 0.463 636 V N 0.805 120.752 119.914 0.055 0.000 3.102 636 V HA 1.124 5.244 4.120 0.000 0.000 0.312 636 V C -0.274 175.848 176.094 0.046 0.000 1.135 636 V CA -0.328 61.995 62.300 0.040 0.000 1.022 636 V CB 1.072 32.907 31.823 0.019 0.000 1.056 636 V HN 1.621 nan 8.190 nan 0.000 0.436 637 A N 1.352 124.184 122.820 0.020 0.000 2.586 637 A HA 0.967 5.287 4.320 0.000 0.000 0.290 637 A C -0.413 177.171 177.584 0.000 0.000 1.086 637 A CA -0.056 52.005 52.037 0.041 0.000 0.665 637 A CB 1.522 20.566 19.000 0.072 0.000 1.279 637 A HN 2.257 nan 8.150 nan 0.000 0.423 638 T N -1.190 113.383 114.554 0.032 0.000 2.893 638 T HA 0.744 5.094 4.350 0.000 0.000 0.291 638 T C 0.294 175.022 174.700 0.048 0.000 1.028 638 T CA 0.209 62.321 62.100 0.020 0.000 0.995 638 T CB 1.213 70.105 68.868 0.040 0.000 1.051 638 T HN 1.759 nan 8.240 nan 0.000 0.470 639 T N 0.770 115.358 114.554 0.056 0.000 2.770 639 T HA 0.406 4.756 4.350 0.000 0.000 0.281 639 T C 0.201 174.956 174.700 0.090 0.000 0.981 639 T CA -0.864 61.307 62.100 0.118 0.000 0.955 639 T CB -0.059 68.949 68.868 0.233 0.000 1.060 639 T HN 0.840 nan 8.240 nan 0.000 0.531 640 Q N 0.782 120.641 119.800 0.097 0.000 2.315 640 Q HA 0.264 4.604 4.340 0.000 0.000 0.289 640 Q C 0.066 176.085 176.000 0.031 0.000 1.044 640 Q CA 0.009 55.847 55.803 0.059 0.000 0.920 640 Q CB -0.385 28.382 28.738 0.048 0.000 1.214 640 Q HN 0.741 nan 8.270 nan 0.000 0.392 641 N N 1.072 119.788 118.700 0.027 0.000 2.741 641 N HA -0.189 4.551 4.740 0.000 0.000 0.250 641 N C -1.159 174.353 175.510 0.003 0.000 1.115 641 N CA 1.092 54.150 53.050 0.013 0.000 0.724 641 N CB -1.104 37.381 38.487 -0.002 0.000 1.090 641 N HN 0.833 nan 8.380 nan 0.000 0.558 642 D N -1.235 119.177 120.400 0.019 0.000 2.782 642 D HA -0.274 4.366 4.640 0.000 0.000 0.231 642 D C 1.107 177.395 176.300 -0.019 0.000 1.163 642 D CA 1.341 55.353 54.000 0.020 0.000 0.680 642 D CB -0.745 40.082 40.800 0.045 0.000 1.062 642 D HN 0.789 nan 8.370 nan 0.000 0.425 643 E N -0.951 119.190 120.200 -0.099 0.000 2.072 643 E HA -0.159 4.192 4.350 0.000 0.000 0.191 643 E C 0.191 176.633 176.600 -0.264 0.000 0.985 643 E CA 0.928 57.175 56.400 -0.255 0.000 0.801 643 E CB 0.294 29.722 29.700 -0.453 0.000 0.750 643 E HN 0.496 nan 8.360 nan 0.000 0.452 644 Y N -0.536 119.791 120.300 0.044 0.000 2.524 644 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 644 Y C -0.118 175.734 175.900 -0.079 0.000 1.012 644 Y CA -1.349 56.752 58.100 0.001 0.000 1.068 644 Y CB 1.729 40.164 38.460 -0.042 0.000 1.249 644 Y HN -0.132 nan 8.280 nan 0.000 0.468 645 I N 3.592 124.217 120.570 0.091 0.000 2.433 645 I HA 0.357 4.527 4.170 0.000 0.000 0.292 645 I C -1.015 175.070 176.117 -0.053 0.000 1.001 645 I CA -0.655 60.613 61.300 -0.053 0.000 1.119 645 I CB 1.555 39.399 38.000 -0.259 0.000 1.289 645 I HN 0.335 nan 8.210 nan 0.000 0.438 646 L N 5.511 126.628 121.223 -0.176 0.000 2.329 646 L HA 0.599 4.939 4.340 0.000 0.000 0.279 646 L C -0.226 176.623 176.870 -0.035 0.000 1.014 646 L CA -0.487 54.177 54.840 -0.294 0.000 0.814 646 L CB 1.908 43.602 42.059 -0.608 0.000 1.257 646 L HN 0.623 nan 8.230 nan 0.000 0.424 647 S N 0.649 116.414 115.700 0.108 0.000 2.538 647 S HA 0.819 5.289 4.470 0.000 0.000 0.288 647 S C -0.395 174.316 174.600 0.185 0.000 1.108 647 S CA -0.701 57.633 58.200 0.223 0.000 0.971 647 S CB 2.043 65.536 63.200 0.487 0.000 1.041 647 S HN 0.753 nan 8.310 nan 0.000 0.483 648 G N 0.361 109.198 108.800 0.063 0.000 2.400 648 G HA2 0.653 4.613 3.960 0.000 0.000 0.333 648 G HA3 0.653 4.613 3.960 0.000 0.000 0.333 648 G C -0.735 174.083 174.900 -0.138 0.000 1.143 648 G CA -0.665 44.441 45.100 0.011 0.000 0.914 648 G HN 1.007 nan 8.290 nan 0.000 0.480 649 S N 0.128 115.724 115.700 -0.174 0.000 2.651 649 S HA 0.382 4.852 4.470 0.000 0.000 0.279 649 S C 0.954 175.488 174.600 -0.109 0.000 1.148 649 S CA -0.631 57.413 58.200 -0.260 0.000 0.837 649 S CB 1.890 64.704 63.200 -0.643 0.000 1.138 649 S HN 0.640 nan 8.310 nan 0.000 0.478 650 K N 0.421 120.766 120.400 -0.091 0.000 2.442 650 K HA -0.058 4.262 4.320 0.000 0.000 0.198 650 K C 0.580 177.131 176.600 -0.081 0.000 1.042 650 K CA 1.803 58.042 56.287 -0.081 0.000 0.958 650 K CB -0.322 32.097 32.500 -0.135 0.000 0.766 650 K HN 0.682 nan 8.250 nan 0.000 0.474 651 D N 0.059 120.421 120.400 -0.062 0.000 2.338 651 D HA -0.137 4.503 4.640 0.000 0.000 0.239 651 D C 0.561 176.865 176.300 0.007 0.000 1.095 651 D CA 0.138 54.125 54.000 -0.021 0.000 0.888 651 D CB -0.018 40.799 40.800 0.028 0.000 0.899 651 D HN 0.329 nan 8.370 nan 0.000 0.525 652 R N -1.839 118.663 120.500 0.004 0.000 3.922 652 R HA -0.130 4.210 4.340 0.000 0.000 0.447 652 R C 0.324 176.653 176.300 0.048 0.000 1.035 652 R CA 1.047 57.169 56.100 0.037 0.000 1.289 652 R CB -1.672 28.657 30.300 0.048 0.000 1.906 652 R HN 0.401 nan 8.270 nan 0.000 0.540 653 G N -0.305 108.519 108.800 0.041 0.000 2.552 653 G HA2 0.608 4.568 3.960 0.000 0.000 0.324 653 G HA3 0.608 4.568 3.960 0.000 0.000 0.324 653 G C -0.936 174.015 174.900 0.085 0.000 1.217 653 G CA -0.241 44.874 45.100 0.024 0.000 0.989 653 G HN 0.060 nan 8.290 nan 0.000 0.490 654 V N 0.654 120.578 119.914 0.017 0.000 2.483 654 V HA 0.415 4.535 4.120 0.000 0.000 0.297 654 V C -0.238 175.822 176.094 -0.057 0.000 1.027 654 V CA -0.481 61.837 62.300 0.029 0.000 0.855 654 V CB 1.376 33.188 31.823 -0.017 0.000 0.995 654 V HN 0.538 nan 8.190 nan 0.000 0.424 655 L N 4.528 125.697 121.223 -0.089 0.000 2.322 655 L HA 0.598 4.938 4.340 0.000 0.000 0.279 655 L C -0.997 175.627 176.870 -0.410 0.000 1.036 655 L CA -0.423 54.162 54.840 -0.426 0.000 0.807 655 L CB 1.706 43.178 42.059 -0.979 0.000 1.226 655 L HN 0.447 nan 8.230 nan 0.000 0.433 656 F N 1.056 120.608 119.950 -0.663 0.000 2.427 656 F HA 0.387 4.914 4.527 0.000 0.000 0.346 656 F C -0.698 174.807 175.800 -0.491 0.000 1.120 656 F CA -0.401 57.281 58.000 -0.529 0.000 1.033 656 F CB 1.134 39.775 39.000 -0.599 0.000 1.126 656 F HN 0.270 nan 8.300 nan 0.000 0.462 657 W N 2.356 123.621 121.300 -0.059 0.000 2.702 657 W HA 0.321 4.981 4.660 0.000 0.000 0.331 657 W C -0.669 175.947 176.519 0.162 0.000 1.049 657 W CA -1.061 56.302 57.345 0.030 0.000 1.230 657 W CB 1.040 30.437 29.460 -0.106 0.000 1.408 657 W HN 0.379 nan 8.180 nan 0.000 0.492 658 D N 2.891 123.584 120.400 0.488 0.000 2.344 658 D HA 0.022 4.662 4.640 0.000 0.000 0.253 658 D C 1.398 177.957 176.300 0.432 0.000 1.255 658 D CA 0.237 54.512 54.000 0.459 0.000 0.894 658 D CB 0.978 41.986 40.800 0.346 0.000 1.067 658 D HN 0.442 nan 8.370 nan 0.000 0.492 659 K N 3.210 123.810 120.400 0.334 0.000 2.059 659 K HA -0.329 3.992 4.320 0.000 0.000 0.212 659 K C 2.180 178.969 176.600 0.315 0.000 1.050 659 K CA 2.161 58.631 56.287 0.305 0.000 0.927 659 K CB -0.043 32.550 32.500 0.155 0.000 0.714 659 K HN 0.371 nan 8.250 nan 0.000 0.447 660 K N 0.437 120.961 120.400 0.208 0.000 2.026 660 K HA -0.119 4.201 4.320 0.000 0.000 0.208 660 K C 2.053 178.742 176.600 0.147 0.000 1.048 660 K CA 2.128 58.509 56.287 0.156 0.000 0.929 660 K CB -1.160 31.415 32.500 0.124 0.000 0.713 660 K HN 0.580 nan 8.250 nan 0.000 0.439 661 S N -2.289 113.514 115.700 0.171 0.000 2.478 661 S HA 0.342 4.812 4.470 0.000 0.000 0.222 661 S C 1.950 176.602 174.600 0.088 0.000 1.008 661 S CA 1.055 59.338 58.200 0.139 0.000 0.928 661 S CB 0.187 63.473 63.200 0.143 0.000 0.781 661 S HN 1.707 nan 8.310 nan 0.000 0.518 662 G N 1.208 110.117 108.800 0.181 0.000 2.176 662 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 662 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 662 G C -0.228 174.921 174.900 0.416 0.000 0.979 662 G CA -0.011 45.155 45.100 0.111 0.000 0.641 662 G HN 0.614 nan 8.290 nan 0.000 0.530 663 N N 2.579 121.499 118.700 0.368 0.000 2.497 663 N HA 0.471 5.211 4.740 0.000 0.000 0.271 663 N C -2.251 173.504 175.510 0.408 0.000 1.142 663 N CA -0.822 52.440 53.050 0.353 0.000 0.965 663 N CB 1.347 39.959 38.487 0.209 0.000 1.077 663 N HN 0.165 nan 8.380 nan 0.000 0.462 664 P HA 0.059 nan 4.420 nan 0.000 0.281 664 P C 0.034 177.355 177.300 0.034 0.000 1.252 664 P CA -0.093 62.964 63.100 -0.072 0.000 0.778 664 P CB 1.107 32.574 31.700 -0.387 0.000 0.895 665 L N 2.822 124.004 121.223 -0.067 0.000 2.168 665 L HA 0.122 4.462 4.340 0.000 0.000 0.203 665 L C 0.854 177.639 176.870 -0.142 0.000 1.078 665 L CA 0.954 55.743 54.840 -0.083 0.000 0.780 665 L CB -0.464 41.511 42.059 -0.140 0.000 0.939 665 L HN 0.384 nan 8.230 nan 0.000 0.451 666 L N -4.553 116.539 121.223 -0.218 0.000 2.672 666 L HA 0.512 4.852 4.340 0.000 0.000 0.256 666 L C -1.083 175.605 176.870 -0.303 0.000 0.946 666 L CA -0.564 54.094 54.840 -0.304 0.000 0.889 666 L CB 1.465 43.144 42.059 -0.633 0.000 1.441 666 L HN -0.219 nan 8.230 nan 0.000 0.418 667 M N 3.188 122.639 119.600 -0.248 0.000 2.149 667 M HA 0.508 4.988 4.480 0.000 0.000 0.342 667 M C -1.408 174.712 176.300 -0.300 0.000 1.068 667 M CA -0.628 54.517 55.300 -0.258 0.000 0.991 667 M CB 1.546 34.023 32.600 -0.206 0.000 1.596 667 M HN 0.846 nan 8.290 nan 0.000 0.439 668 L N 6.004 127.052 121.223 -0.292 0.000 2.265 668 L HA 0.340 4.681 4.340 0.000 0.000 0.289 668 L C -0.618 176.048 176.870 -0.339 0.000 1.033 668 L CA 0.162 54.793 54.840 -0.348 0.000 0.814 668 L CB 0.969 42.788 42.059 -0.400 0.000 1.203 668 L HN 0.519 nan 8.230 nan 0.000 0.423 669 Q N 4.901 124.418 119.800 -0.470 0.000 2.509 669 Q HA 0.430 4.770 4.340 0.000 0.000 0.230 669 Q C 0.395 176.254 176.000 -0.236 0.000 1.089 669 Q CA 0.100 55.628 55.803 -0.458 0.000 0.901 669 Q CB 1.593 29.734 28.738 -0.995 0.000 1.208 669 Q HN 0.951 nan 8.270 nan 0.000 0.529 670 G N 1.767 110.517 108.800 -0.084 0.000 3.969 670 G HA2 0.157 4.117 3.960 0.000 0.000 0.291 670 G HA3 0.157 4.117 3.960 0.000 0.000 0.291 670 G C 0.078 174.921 174.900 -0.095 0.000 1.016 670 G CA 0.006 45.146 45.100 0.067 0.000 0.819 670 G HN 0.406 nan 8.290 nan 0.000 0.493 671 H N -0.780 118.382 119.070 0.153 0.000 3.016 671 H HA 0.363 4.919 4.556 0.000 0.000 0.362 671 H C -0.058 175.328 175.328 0.097 0.000 1.233 671 H CA -0.657 55.473 56.048 0.136 0.000 1.124 671 H CB 1.867 31.702 29.762 0.122 0.000 1.850 671 H HN 0.035 nan 8.280 nan 0.000 0.549 672 R N 0.460 121.098 120.500 0.230 0.000 2.359 672 R HA 0.168 4.508 4.340 0.000 0.000 0.231 672 R C 0.357 176.722 176.300 0.109 0.000 0.913 672 R CA 0.100 56.287 56.100 0.145 0.000 1.075 672 R CB 0.477 30.848 30.300 0.119 0.000 1.087 672 R HN 0.360 nan 8.270 nan 0.000 0.515 673 N N -0.910 117.858 118.700 0.113 0.000 3.364 673 N HA 0.126 4.866 4.740 0.000 0.000 0.294 673 N C -1.193 174.333 175.510 0.028 0.000 1.562 673 N CA -0.497 52.586 53.050 0.054 0.000 0.862 673 N CB 1.609 40.120 38.487 0.039 0.000 1.691 673 N HN -0.204 nan 8.380 nan 0.000 0.572 674 S N 0.221 115.916 115.700 -0.008 0.000 2.593 674 S HA 0.055 4.526 4.470 0.000 0.000 0.300 674 S C 0.090 174.652 174.600 -0.063 0.000 1.267 674 S CA -0.245 57.937 58.200 -0.029 0.000 1.065 674 S CB 0.066 63.248 63.200 -0.029 0.000 0.807 674 S HN 0.269 nan 8.310 nan 0.000 0.499 675 V N 5.953 125.836 119.914 -0.052 0.000 2.372 675 V HA 0.149 4.269 4.120 0.000 0.000 0.261 675 V C 1.076 177.146 176.094 -0.040 0.000 1.055 675 V CA 0.022 62.279 62.300 -0.072 0.000 0.930 675 V CB 0.135 31.959 31.823 0.001 0.000 1.031 675 V HN 0.855 nan 8.190 nan 0.000 0.479 676 I N 2.614 123.158 120.570 -0.045 0.000 2.852 676 I HA 0.058 4.228 4.170 0.000 0.000 0.264 676 I C 1.093 177.227 176.117 0.029 0.000 1.179 676 I CA 0.953 62.252 61.300 -0.001 0.000 1.480 676 I CB 0.414 38.412 38.000 -0.003 0.000 1.111 676 I HN 0.613 nan 8.210 nan 0.000 0.441 677 S N -0.057 115.659 115.700 0.026 0.000 2.536 677 S HA 0.632 5.102 4.470 0.000 0.000 0.271 677 S C -1.033 173.625 174.600 0.098 0.000 1.134 677 S CA -0.505 57.732 58.200 0.062 0.000 0.897 677 S CB 1.712 64.943 63.200 0.052 0.000 1.094 677 S HN -0.143 nan 8.310 nan 0.000 0.473 678 V N 2.749 122.739 119.914 0.127 0.000 2.638 678 V HA 0.951 5.071 4.120 0.000 0.000 0.306 678 V C -0.070 176.154 176.094 0.216 0.000 1.052 678 V CA -0.466 61.948 62.300 0.190 0.000 0.885 678 V CB 1.378 33.288 31.823 0.145 0.000 0.999 678 V HN 1.134 nan 8.190 nan 0.000 0.424 679 A N 3.731 126.743 122.820 0.321 0.000 2.475 679 A HA 0.950 5.270 4.320 0.000 0.000 0.301 679 A C -1.315 176.615 177.584 0.578 0.000 1.059 679 A CA -0.615 51.654 52.037 0.385 0.000 0.710 679 A CB 2.147 21.343 19.000 0.327 0.000 1.288 679 A HN 0.662 nan 8.150 nan 0.000 0.408 680 V N 0.929 121.122 119.914 0.466 0.000 2.628 680 V HA 0.733 4.853 4.120 0.000 0.000 0.306 680 V C 0.583 176.761 176.094 0.140 0.000 1.045 680 V CA -0.263 62.235 62.300 0.330 0.000 0.905 680 V CB 1.725 33.669 31.823 0.202 0.000 0.997 680 V HN 1.347 nan 8.190 nan 0.000 0.436 681 A N 3.786 126.420 122.820 -0.311 0.000 2.304 681 A HA 0.676 4.996 4.320 0.000 0.000 0.301 681 A C -0.026 177.441 177.584 -0.196 0.000 1.132 681 A CA -0.561 51.134 52.037 -0.569 0.000 0.819 681 A CB 0.370 18.672 19.000 -1.163 0.000 1.094 681 A HN 0.800 nan 8.150 nan 0.000 0.492 682 N N -0.198 118.434 118.700 -0.114 0.000 2.478 682 N HA 0.618 5.358 4.740 0.000 0.000 0.275 682 N C 0.868 176.330 175.510 -0.081 0.000 1.221 682 N CA 0.866 53.887 53.050 -0.049 0.000 0.979 682 N CB 1.113 39.599 38.487 -0.002 0.000 1.202 682 N HN 1.307 nan 8.380 nan 0.000 0.564 683 G N 0.188 108.957 108.800 -0.051 0.000 2.552 683 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 683 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 683 G C -0.761 174.096 174.900 -0.070 0.000 1.234 683 G CA 0.338 45.405 45.100 -0.056 0.000 0.944 683 G HN 1.398 nan 8.290 nan 0.000 0.568 684 S N -2.224 113.431 115.700 -0.076 0.000 2.849 684 S HA 0.554 5.024 4.470 0.000 0.000 0.141 684 S C 0.768 175.320 174.600 -0.080 0.000 1.109 684 S CA 0.757 58.913 58.200 -0.074 0.000 1.106 684 S CB 0.667 63.841 63.200 -0.042 0.000 1.637 684 S HN 2.221 nan 8.310 nan 0.000 0.457 685 S N 1.697 117.328 115.700 -0.115 0.000 2.423 685 S HA 0.049 4.519 4.470 0.000 0.000 0.231 685 S C 1.261 175.789 174.600 -0.119 0.000 1.014 685 S CA 0.440 58.569 58.200 -0.118 0.000 0.965 685 S CB -0.644 62.470 63.200 -0.143 0.000 0.785 685 S HN 0.703 nan 8.310 nan 0.000 0.495 686 L N 1.770 122.905 121.223 -0.146 0.000 2.653 686 L HA 0.399 4.739 4.340 0.000 0.000 0.232 686 L C 1.109 177.959 176.870 -0.033 0.000 1.169 686 L CA 0.085 54.820 54.840 -0.176 0.000 0.951 686 L CB -0.866 40.964 42.059 -0.383 0.000 1.181 686 L HN 0.636 nan 8.230 nan 0.000 0.460 687 G N 0.716 109.516 108.800 -0.000 0.000 2.515 687 G HA2 -0.125 3.836 3.960 0.000 0.000 0.686 687 G HA3 -0.125 3.836 3.960 0.000 0.000 0.686 687 G C -2.475 172.449 174.900 0.040 0.000 1.274 687 G CA -0.482 44.645 45.100 0.045 0.000 0.874 687 G HN -0.041 nan 8.290 nan 0.000 0.631 688 P HA 0.148 nan 4.420 nan 0.000 0.233 688 P C 1.160 178.439 177.300 -0.035 0.000 1.167 688 P CA 1.982 65.075 63.100 -0.011 0.000 0.770 688 P CB 0.131 31.822 31.700 -0.015 0.000 0.837 689 E N -0.671 119.499 120.200 -0.051 0.000 2.489 689 E HA 0.057 4.407 4.350 0.000 0.000 0.193 689 E C -0.189 176.206 176.600 -0.341 0.000 1.057 689 E CA 0.108 56.388 56.400 -0.199 0.000 0.866 689 E CB -0.604 28.928 29.700 -0.279 0.000 0.916 689 E HN 0.381 nan 8.360 nan 0.000 0.500 690 Y N -0.807 119.434 120.300 -0.098 0.000 2.499 690 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 690 Y C -0.229 175.541 175.900 -0.217 0.000 0.987 690 Y CA -1.286 56.723 58.100 -0.151 0.000 1.044 690 Y CB 2.425 40.804 38.460 -0.135 0.000 1.245 690 Y HN 0.031 nan 8.280 nan 0.000 0.461 691 N N 0.610 119.204 118.700 -0.177 0.000 2.362 691 N HA 0.694 5.434 4.740 0.000 0.000 0.298 691 N C -1.670 173.757 175.510 -0.138 0.000 1.048 691 N CA -0.602 52.270 53.050 -0.296 0.000 0.858 691 N CB 2.003 40.082 38.487 -0.681 0.000 1.218 691 N HN 0.201 nan 8.380 nan 0.000 0.488 692 V N 2.522 122.412 119.914 -0.040 0.000 2.628 692 V HA 0.675 4.795 4.120 0.000 0.000 0.306 692 V C -0.717 175.499 176.094 0.203 0.000 1.045 692 V CA -0.737 61.576 62.300 0.021 0.000 0.905 692 V CB 0.628 32.322 31.823 -0.215 0.000 0.997 692 V HN 0.663 nan 8.190 nan 0.000 0.436 693 F N 1.610 121.714 119.950 0.257 0.000 2.662 693 F HA 1.014 5.541 4.527 0.000 0.000 0.312 693 F C -0.435 175.742 175.800 0.628 0.000 1.113 693 F CA -1.059 57.189 58.000 0.413 0.000 0.951 693 F CB 1.716 40.928 39.000 0.353 0.000 1.344 693 F HN 0.682 nan 8.300 nan 0.000 0.462 694 A N 0.846 124.120 122.820 0.757 0.000 2.498 694 A HA 0.866 5.186 4.320 0.000 0.000 0.298 694 A C -0.925 176.939 177.584 0.465 0.000 1.075 694 A CA -0.362 51.961 52.037 0.476 0.000 0.714 694 A CB 1.539 20.666 19.000 0.211 0.000 1.299 694 A HN 1.286 nan 8.150 nan 0.000 0.407 695 T N -1.183 113.627 114.554 0.428 0.000 2.876 695 T HA 0.766 5.116 4.350 0.000 0.000 0.289 695 T C -0.055 174.744 174.700 0.165 0.000 1.014 695 T CA -0.117 62.199 62.100 0.360 0.000 0.986 695 T CB 1.770 70.980 68.868 0.569 0.000 1.021 695 T HN 1.592 nan 8.240 nan 0.000 0.458 696 G N 0.406 109.216 108.800 0.018 0.000 2.470 696 G HA2 0.589 4.549 3.960 0.000 0.000 0.320 696 G HA3 0.589 4.549 3.960 0.000 0.000 0.320 696 G C -0.891 173.885 174.900 -0.205 0.000 1.245 696 G CA -0.648 44.396 45.100 -0.094 0.000 0.935 696 G HN 0.880 nan 8.290 nan 0.000 0.476 697 S N 0.200 115.728 115.700 -0.287 0.000 2.671 697 S HA 0.673 5.143 4.470 0.000 0.000 0.299 697 S C 1.362 175.889 174.600 -0.122 0.000 1.116 697 S CA 0.162 58.180 58.200 -0.304 0.000 0.912 697 S CB 1.570 64.375 63.200 -0.658 0.000 1.130 697 S HN 0.935 nan 8.310 nan 0.000 0.501 698 G N 0.661 109.416 108.800 -0.075 0.000 2.744 698 G HA2 -0.025 3.935 3.960 0.000 0.000 0.211 698 G HA3 -0.025 3.935 3.960 0.000 0.000 0.211 698 G C 0.581 175.492 174.900 0.018 0.000 1.143 698 G CA 0.732 45.822 45.100 -0.016 0.000 0.788 698 G HN 0.831 nan 8.290 nan 0.000 0.534 699 D N -0.968 119.449 120.400 0.029 0.000 2.324 699 D HA 0.036 4.676 4.640 0.000 0.000 0.235 699 D C 1.118 177.474 176.300 0.094 0.000 1.095 699 D CA -0.292 53.758 54.000 0.083 0.000 0.871 699 D CB -0.950 39.936 40.800 0.145 0.000 0.906 699 D HN 0.146 nan 8.370 nan 0.000 0.522 700 C N -0.536 118.806 119.300 0.070 0.000 4.465 700 C HA -0.149 4.311 4.460 0.000 0.000 0.274 700 C C 0.223 175.290 174.990 0.129 0.000 1.337 700 C CA 0.102 59.176 59.018 0.094 0.000 1.822 700 C CB -2.616 25.193 27.740 0.116 0.000 1.357 700 C HN 0.446 nan 8.230 nan 0.000 0.753 701 K N 0.172 120.643 120.400 0.118 0.000 2.318 701 K HA 0.765 5.085 4.320 0.000 0.000 0.249 701 K C -0.317 176.355 176.600 0.120 0.000 0.942 701 K CA 0.137 56.525 56.287 0.169 0.000 0.808 701 K CB 2.101 34.723 32.500 0.203 0.000 1.189 701 K HN 0.286 nan 8.250 nan 0.000 0.428 702 A N 2.806 125.674 122.820 0.081 0.000 2.331 702 A HA 0.597 4.917 4.320 0.000 0.000 0.320 702 A C -0.764 176.814 177.584 -0.010 0.000 1.138 702 A CA -0.751 51.291 52.037 0.008 0.000 0.790 702 A CB 0.770 19.709 19.000 -0.101 0.000 1.206 702 A HN 0.726 nan 8.150 nan 0.000 0.470 703 R N 1.444 121.960 120.500 0.026 0.000 2.740 703 R HA 0.632 4.972 4.340 0.000 0.000 0.282 703 R C -1.212 174.872 176.300 -0.361 0.000 0.969 703 R CA -0.570 55.358 56.100 -0.287 0.000 0.918 703 R CB 2.179 32.152 30.300 -0.545 0.000 1.175 703 R HN 0.689 nan 8.270 nan 0.000 0.464 704 I N 2.125 122.406 120.570 -0.483 0.000 2.354 704 I HA 0.341 4.511 4.170 0.000 0.000 0.292 704 I C -0.819 174.985 176.117 -0.522 0.000 0.989 704 I CA -0.474 60.672 61.300 -0.255 0.000 1.188 704 I CB 0.912 38.915 38.000 0.005 0.000 1.342 704 I HN 0.370 nan 8.210 nan 0.000 0.457 705 W N 5.867 126.956 121.300 -0.353 0.000 2.719 705 W HA 0.601 5.261 4.660 0.000 0.000 0.352 705 W C -0.523 175.803 176.519 -0.321 0.000 1.085 705 W CA -0.780 56.269 57.345 -0.495 0.000 1.187 705 W CB 1.160 29.973 29.460 -1.079 0.000 1.417 705 W HN 0.256 nan 8.180 nan 0.000 0.557 706 K N 1.454 121.935 120.400 0.135 0.000 2.507 706 K HA 0.587 4.907 4.320 0.000 0.000 0.251 706 K C -1.733 175.130 176.600 0.439 0.000 0.943 706 K CA -0.858 55.530 56.287 0.169 0.000 0.794 706 K CB 1.713 34.095 32.500 -0.197 0.000 1.188 706 K HN 0.579 nan 8.250 nan 0.000 0.428 707 Y N 0.324 120.898 120.300 0.456 0.000 2.499 707 Y HA 0.630 5.180 4.550 0.000 0.000 0.347 707 Y C -1.260 174.808 175.900 0.281 0.000 0.987 707 Y CA -0.980 57.339 58.100 0.365 0.000 1.044 707 Y CB 1.956 40.624 38.460 0.347 0.000 1.245 707 Y HN 0.776 nan 8.280 nan 0.000 0.461 708 K N 0.656 121.229 120.400 0.288 0.000 2.508 708 K HA 0.808 5.128 4.320 0.000 0.000 0.260 708 K C -0.962 175.722 176.600 0.140 0.000 0.949 708 K CA -0.922 55.409 56.287 0.073 0.000 0.834 708 K CB 1.707 34.091 32.500 -0.193 0.000 1.365 708 K HN 0.961 nan 8.250 nan 0.000 0.437 709 K N 0.696 121.158 120.400 0.104 0.000 2.336 709 K HA 0.568 4.889 4.320 0.000 0.000 0.262 709 K C 0.312 176.938 176.600 0.042 0.000 0.992 709 K CA 0.571 56.920 56.287 0.103 0.000 0.927 709 K CB -0.317 32.234 32.500 0.086 0.000 0.956 709 K HN 0.864 nan 8.250 nan 0.000 0.495 710 I N 0.000 120.589 120.570 0.032 0.000 2.984 710 I HA 0.000 4.170 4.170 0.000 0.000 0.288 710 I CA 0.000 61.301 61.300 0.002 0.000 1.566 710 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 710 I HN 0.000 nan 8.210 nan 0.000 0.494