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 2fhh_1_2 DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.740 174.700 0.066 0.000 1.109 301 T CA 0.000 62.130 62.100 0.051 0.000 1.349 301 T CB 0.000 68.899 68.868 0.052 0.000 0.612 302 T N 2.548 117.142 114.554 0.066 0.000 3.172 302 T HA 0.588 4.938 4.350 0.000 0.000 0.320 302 T C -0.976 173.770 174.700 0.076 0.000 1.085 302 T CA -0.674 61.473 62.100 0.079 0.000 1.052 302 T CB 0.851 69.774 68.868 0.092 0.000 1.107 302 T HN 0.481 nan 8.240 nan 0.000 0.458 303 I N 2.757 123.377 120.570 0.083 0.000 2.474 303 I HA 0.704 4.875 4.170 0.000 0.000 0.294 303 I C -0.561 175.616 176.117 0.099 0.000 1.005 303 I CA -1.067 60.286 61.300 0.087 0.000 1.113 303 I CB 1.968 40.023 38.000 0.091 0.000 1.289 303 I HN 0.343 nan 8.210 nan 0.000 0.436 304 V N 4.624 124.601 119.914 0.105 0.000 2.841 304 V HA 0.875 4.995 4.120 0.000 0.000 0.310 304 V C -0.796 175.375 176.094 0.129 0.000 1.090 304 V CA -0.320 62.052 62.300 0.120 0.000 0.930 304 V CB 2.178 34.074 31.823 0.123 0.000 1.014 304 V HN 0.922 nan 8.190 nan 0.000 0.425 305 A N 6.098 129.003 122.820 0.142 0.000 2.393 305 A HA 0.920 5.240 4.320 0.000 0.000 0.306 305 A C -1.640 176.051 177.584 0.179 0.000 1.050 305 A CA -0.544 51.586 52.037 0.154 0.000 0.724 305 A CB 1.552 20.639 19.000 0.146 0.000 1.248 305 A HN 0.788 nan 8.150 nan 0.000 0.424 306 L N 1.359 122.706 121.223 0.208 0.000 2.386 306 L HA 0.551 4.891 4.340 0.000 0.000 0.271 306 L C -0.113 176.931 176.870 0.290 0.000 0.993 306 L CA -0.604 54.399 54.840 0.272 0.000 0.819 306 L CB 2.401 44.646 42.059 0.309 0.000 1.294 306 L HN 0.768 nan 8.230 nan 0.000 0.414 307 K N 2.636 123.227 120.400 0.318 0.000 2.240 307 K HA 0.456 4.776 4.320 0.000 0.000 0.271 307 K C -1.398 175.409 176.600 0.346 0.000 1.018 307 K CA -0.479 55.955 56.287 0.246 0.000 0.874 307 K CB 1.076 33.684 32.500 0.181 0.000 1.098 307 K HN 0.433 nan 8.250 nan 0.000 0.458 308 Y N 2.241 122.637 120.300 0.161 0.000 2.630 308 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 308 Y C -2.035 173.914 175.900 0.082 0.000 1.051 308 Y CA -2.571 55.588 58.100 0.098 0.000 1.121 308 Y CB 0.567 39.067 38.460 0.066 0.000 1.299 308 Y HN 0.417 nan 8.280 nan 0.000 0.498 309 P HA -0.214 nan 4.420 nan 0.000 0.215 309 P C 1.474 178.768 177.300 -0.011 0.000 1.163 309 P CA 2.897 66.050 63.100 0.089 0.000 0.894 309 P CB -0.396 31.392 31.700 0.146 0.000 0.791 310 G N -1.036 107.775 108.800 0.017 0.000 2.421 310 G HA2 0.116 4.076 3.960 0.000 0.000 0.216 310 G HA3 0.116 4.076 3.960 0.000 0.000 0.216 310 G C 1.015 175.734 174.900 -0.300 0.000 1.171 310 G CA 1.339 46.409 45.100 -0.051 0.000 0.775 310 G HN 0.633 nan 8.290 nan 0.000 0.543 311 G N -1.568 106.608 108.800 -1.040 0.000 2.818 311 G HA2 0.488 4.448 3.960 0.000 0.000 0.109 311 G HA3 0.488 4.448 3.960 0.000 0.000 0.109 311 G C -1.310 173.233 174.900 -0.594 0.000 1.206 311 G CA 0.437 45.254 45.100 -0.471 0.000 1.243 311 G HN 1.058 nan 8.290 nan 0.000 0.609 312 V N -1.809 118.000 119.914 -0.174 0.000 2.925 312 V HA 0.875 4.996 4.120 0.000 0.000 0.311 312 V C -0.905 175.350 176.094 0.268 0.000 1.104 312 V CA -1.006 61.346 62.300 0.087 0.000 0.954 312 V CB 1.330 33.214 31.823 0.102 0.000 1.022 312 V HN 1.239 nan 8.190 nan 0.000 0.427 313 V N 5.010 125.104 119.914 0.299 0.000 2.604 313 V HA 0.778 4.898 4.120 0.000 0.000 0.305 313 V C -0.552 175.648 176.094 0.176 0.000 1.043 313 V CA -0.578 61.860 62.300 0.230 0.000 0.888 313 V CB 1.758 33.706 31.823 0.210 0.000 0.995 313 V HN 1.135 nan 8.190 nan 0.000 0.429 314 M N 6.648 126.333 119.600 0.141 0.000 2.326 314 M HA 0.877 5.357 4.480 0.000 0.000 0.306 314 M C -1.084 175.275 176.300 0.098 0.000 1.054 314 M CA -0.439 54.935 55.300 0.125 0.000 0.922 314 M CB 1.814 34.491 32.600 0.127 0.000 1.632 314 M HN 0.856 nan 8.290 nan 0.000 0.436 315 A N 3.118 125.994 122.820 0.093 0.000 2.455 315 A HA 0.917 5.237 4.320 0.000 0.000 0.300 315 A C -0.845 176.783 177.584 0.073 0.000 1.040 315 A CA -0.457 51.626 52.037 0.076 0.000 0.697 315 A CB 1.785 20.832 19.000 0.079 0.000 1.265 315 A HN 0.980 nan 8.150 nan 0.000 0.407 316 G N 1.197 110.029 108.800 0.054 0.000 2.612 316 G HA2 0.577 4.537 3.960 0.000 0.000 0.298 316 G HA3 0.577 4.537 3.960 0.000 0.000 0.298 316 G C -0.645 174.280 174.900 0.041 0.000 1.336 316 G CA -0.265 44.865 45.100 0.051 0.000 0.953 316 G HN 0.897 nan 8.290 nan 0.000 0.482 317 D N -0.188 120.238 120.400 0.043 0.000 2.314 317 D HA 0.099 4.739 4.640 0.000 0.000 0.252 317 D C -0.000 176.309 176.300 0.016 0.000 1.295 317 D CA -0.262 53.757 54.000 0.033 0.000 0.995 317 D CB 1.022 41.839 40.800 0.027 0.000 1.125 317 D HN 0.359 nan 8.370 nan 0.000 0.537 318 R N -1.152 119.352 120.500 0.006 0.000 2.549 318 R HA 0.154 4.494 4.340 0.000 0.000 0.344 318 R C 0.414 176.710 176.300 -0.005 0.000 0.979 318 R CA -0.636 55.462 56.100 -0.003 0.000 1.140 318 R CB -0.376 29.919 30.300 -0.008 0.000 1.377 318 R HN 0.291 nan 8.270 nan 0.000 0.541 319 R N 2.281 122.779 120.500 -0.004 0.000 2.537 319 R HA 0.133 4.473 4.340 0.000 0.000 0.280 319 R C -0.437 175.865 176.300 0.003 0.000 1.058 319 R CA 0.379 56.476 56.100 -0.005 0.000 1.057 319 R CB 0.566 30.862 30.300 -0.007 0.000 0.973 319 R HN 0.077 nan 8.270 nan 0.000 0.438 320 S N 2.456 118.157 115.700 0.002 0.000 2.672 320 S HA 0.418 4.888 4.470 0.000 0.000 0.291 320 S C -0.973 173.629 174.600 0.003 0.000 1.145 320 S CA -0.516 57.688 58.200 0.007 0.000 1.013 320 S CB 1.383 64.589 63.200 0.009 0.000 1.017 320 S HN 0.701 nan 8.310 nan 0.000 0.487 321 T N 2.285 116.843 114.554 0.005 0.000 2.942 321 T HA 0.631 4.981 4.350 0.000 0.000 0.289 321 T C -1.273 173.429 174.700 0.004 0.000 1.044 321 T CA -0.434 61.668 62.100 0.003 0.000 1.023 321 T CB 1.789 70.659 68.868 0.002 0.000 1.123 321 T HN 0.806 nan 8.240 nan 0.000 0.512 322 Q N 2.287 122.088 119.800 0.002 0.000 2.650 322 Q HA 0.515 4.855 4.340 0.000 0.000 0.239 322 Q C 0.182 176.182 176.000 0.001 0.000 0.893 322 Q CA 0.048 55.852 55.803 0.002 0.000 0.755 322 Q CB 0.332 29.071 28.738 0.001 0.000 1.349 322 Q HN 1.333 nan 8.270 nan 0.000 0.461 323 G N 3.390 112.192 108.800 0.003 0.000 2.496 323 G HA2 -0.324 3.636 3.960 0.000 0.000 0.243 323 G HA3 -0.324 3.636 3.960 0.000 0.000 0.243 323 G C -0.359 174.542 174.900 0.003 0.000 1.176 323 G CA -0.048 45.054 45.100 0.003 0.000 0.940 323 G HN 0.916 nan 8.290 nan 0.000 0.573 324 N N 0.024 118.724 118.700 0.001 0.000 2.839 324 N HA 0.452 5.192 4.740 0.000 0.000 0.314 324 N C 0.025 175.532 175.510 -0.004 0.000 1.449 324 N CA -0.256 52.793 53.050 -0.002 0.000 1.050 324 N CB 0.641 39.127 38.487 -0.002 0.000 1.364 324 N HN 0.520 nan 8.380 nan 0.000 0.512 325 M N 2.016 121.614 119.600 -0.004 0.000 2.106 325 M HA 0.339 4.819 4.480 0.000 0.000 0.288 325 M C -1.353 174.944 176.300 -0.006 0.000 0.941 325 M CA -0.735 54.562 55.300 -0.005 0.000 0.934 325 M CB 1.727 34.325 32.600 -0.004 0.000 1.551 325 M HN 0.108 nan 8.290 nan 0.000 0.437 326 I N 3.321 123.885 120.570 -0.009 0.000 2.668 326 I HA -0.030 4.140 4.170 0.000 0.000 0.285 326 I C 1.101 177.213 176.117 -0.008 0.000 1.168 326 I CA 0.782 62.076 61.300 -0.010 0.000 1.424 326 I CB 0.970 38.961 38.000 -0.015 0.000 1.377 326 I HN 0.750 nan 8.210 nan 0.000 0.560 327 S N 2.777 118.473 115.700 -0.006 0.000 2.847 327 S HA 0.531 5.001 4.470 0.000 0.000 0.254 327 S C 0.246 174.845 174.600 -0.003 0.000 1.039 327 S CA -0.015 58.183 58.200 -0.004 0.000 1.113 327 S CB 0.357 63.556 63.200 -0.002 0.000 1.092 327 S HN 0.833 nan 8.310 nan 0.000 0.620 328 G N 1.307 110.104 108.800 -0.005 0.000 2.755 328 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 328 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 328 G C -0.356 174.537 174.900 -0.010 0.000 1.441 328 G CA -1.044 44.054 45.100 -0.004 0.000 0.964 328 G HN 0.214 nan 8.290 nan 0.000 0.540 329 R N 0.231 120.723 120.500 -0.013 0.000 2.541 329 R HA 0.275 4.616 4.340 0.000 0.000 0.332 329 R C -0.413 175.873 176.300 -0.023 0.000 0.951 329 R CA -0.065 56.021 56.100 -0.023 0.000 1.136 329 R CB 0.903 31.184 30.300 -0.032 0.000 1.449 329 R HN 0.444 nan 8.270 nan 0.000 0.531 330 D N 0.461 120.853 120.400 -0.012 0.000 2.914 330 D HA 0.062 4.703 4.640 0.000 0.000 0.349 330 D C -0.218 176.079 176.300 -0.005 0.000 1.540 330 D CA -0.358 53.637 54.000 -0.008 0.000 0.778 330 D CB 0.022 40.820 40.800 -0.003 0.000 1.213 330 D HN -0.118 nan 8.370 nan 0.000 0.451 331 V N 1.039 120.950 119.914 -0.006 0.000 2.637 331 V HA 0.194 4.314 4.120 0.000 0.000 0.296 331 V C 1.077 177.151 176.094 -0.034 0.000 1.046 331 V CA -0.346 61.950 62.300 -0.007 0.000 1.066 331 V CB 0.879 32.706 31.823 0.006 0.000 0.968 331 V HN 0.107 nan 8.190 nan 0.000 0.483 332 R N 4.157 124.617 120.500 -0.067 0.000 2.308 332 R HA 0.218 4.558 4.340 0.000 0.000 0.325 332 R C 0.646 176.764 176.300 -0.304 0.000 1.161 332 R CA -0.122 55.872 56.100 -0.175 0.000 1.022 332 R CB 0.412 30.582 30.300 -0.216 0.000 1.091 332 R HN 0.683 nan 8.270 nan 0.000 0.497 333 K N 0.531 120.809 120.400 -0.204 0.000 2.400 333 K HA 0.109 4.430 4.320 0.000 0.000 0.194 333 K C 0.457 176.936 176.600 -0.201 0.000 1.033 333 K CA 0.441 56.645 56.287 -0.138 0.000 1.021 333 K CB 0.734 33.225 32.500 -0.015 0.000 0.808 333 K HN 0.105 nan 8.250 nan 0.000 0.505 334 V N 1.770 121.493 119.914 -0.317 0.000 2.448 334 V HA 0.289 4.409 4.120 0.000 0.000 0.295 334 V C -1.167 174.745 176.094 -0.304 0.000 1.025 334 V CA -0.802 61.392 62.300 -0.177 0.000 0.859 334 V CB 0.818 32.611 31.823 -0.050 0.000 0.988 334 V HN 0.041 nan 8.190 nan 0.000 0.431 335 Y N 3.983 124.324 120.300 0.069 0.000 2.485 335 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 335 Y C 0.257 176.192 175.900 0.059 0.000 0.998 335 Y CA -0.898 57.239 58.100 0.062 0.000 1.059 335 Y CB 1.915 40.417 38.460 0.070 0.000 1.234 335 Y HN 0.436 nan 8.280 nan 0.000 0.461 336 I N 2.997 123.690 120.570 0.206 0.000 2.278 336 I HA 0.059 4.229 4.170 0.000 0.000 0.296 336 I C 0.611 176.789 176.117 0.102 0.000 1.121 336 I CA 0.171 61.544 61.300 0.123 0.000 1.267 336 I CB 0.522 38.564 38.000 0.070 0.000 1.447 336 I HN 0.845 nan 8.210 nan 0.000 0.509 337 T N 3.476 118.083 114.554 0.088 0.000 2.737 337 T HA -0.085 4.265 4.350 0.000 0.000 0.265 337 T C 0.507 175.175 174.700 -0.052 0.000 1.038 337 T CA 1.180 63.277 62.100 -0.006 0.000 1.144 337 T CB -0.148 68.684 68.868 -0.059 0.000 0.866 337 T HN 0.767 nan 8.240 nan 0.000 0.434 338 D N -0.443 119.949 120.400 -0.013 0.000 2.895 338 D HA 0.198 4.838 4.640 0.000 0.000 0.320 338 D C -0.208 176.103 176.300 0.018 0.000 1.249 338 D CA -0.577 53.426 54.000 0.005 0.000 0.997 338 D CB -0.043 40.761 40.800 0.007 0.000 1.430 338 D HN -0.241 nan 8.370 nan 0.000 0.558 339 D N -1.306 119.101 120.400 0.012 0.000 2.221 339 D HA -0.097 4.543 4.640 0.000 0.000 0.204 339 D C 0.490 176.580 176.300 -0.349 0.000 0.982 339 D CA 1.439 55.351 54.000 -0.146 0.000 0.857 339 D CB -0.174 40.536 40.800 -0.149 0.000 0.934 339 D HN 0.366 nan 8.370 nan 0.000 0.475 340 Y N -0.792 119.542 120.300 0.057 0.000 2.588 340 Y HA 0.263 4.813 4.550 0.000 0.000 0.247 340 Y C 0.011 175.997 175.900 0.143 0.000 1.157 340 Y CA -0.129 58.027 58.100 0.094 0.000 1.215 340 Y CB 0.911 39.435 38.460 0.107 0.000 1.245 340 Y HN -0.272 nan 8.280 nan 0.000 0.534 341 T N 0.606 115.288 114.554 0.214 0.000 2.879 341 T HA 0.771 5.121 4.350 0.000 0.000 0.290 341 T C -0.527 174.268 174.700 0.158 0.000 0.993 341 T CA -0.717 61.516 62.100 0.222 0.000 0.975 341 T CB 1.684 70.664 68.868 0.187 0.000 0.981 341 T HN 0.100 nan 8.240 nan 0.000 0.439 342 A N 2.167 125.096 122.820 0.182 0.000 2.330 342 A HA 0.838 5.158 4.320 0.000 0.000 0.327 342 A C -0.033 177.668 177.584 0.194 0.000 1.155 342 A CA -0.773 51.365 52.037 0.168 0.000 0.803 342 A CB 1.462 20.548 19.000 0.144 0.000 1.208 342 A HN 0.691 nan 8.150 nan 0.000 0.477 343 T N 1.311 115.995 114.554 0.216 0.000 2.841 343 T HA 0.633 4.983 4.350 0.000 0.000 0.285 343 T C 0.115 174.957 174.700 0.237 0.000 0.991 343 T CA 0.187 62.413 62.100 0.209 0.000 0.966 343 T CB 0.855 69.853 68.868 0.217 0.000 0.962 343 T HN 1.195 nan 8.240 nan 0.000 0.438 344 G N 3.200 112.104 108.800 0.173 0.000 2.417 344 G HA2 0.721 4.681 3.960 0.000 0.000 0.334 344 G HA3 0.721 4.681 3.960 0.000 0.000 0.334 344 G C -1.109 173.882 174.900 0.152 0.000 1.150 344 G CA -0.854 44.346 45.100 0.167 0.000 0.923 344 G HN 0.822 nan 8.290 nan 0.000 0.485 345 I N -1.026 119.648 120.570 0.172 0.000 2.610 345 I HA 0.771 4.941 4.170 0.000 0.000 0.289 345 I C -0.085 176.118 176.117 0.143 0.000 1.163 345 I CA -1.538 59.862 61.300 0.168 0.000 1.044 345 I CB 1.661 39.804 38.000 0.238 0.000 1.251 345 I HN 0.695 nan 8.210 nan 0.000 0.424 346 A N 3.373 126.267 122.820 0.124 0.000 2.354 346 A HA 1.070 5.390 4.320 0.000 0.000 0.321 346 A C 0.487 178.127 177.584 0.092 0.000 1.125 346 A CA -0.074 52.022 52.037 0.098 0.000 0.799 346 A CB 0.960 20.012 19.000 0.086 0.000 1.293 346 A HN 2.227 nan 8.150 nan 0.000 0.452 347 G N -0.419 108.422 108.800 0.069 0.000 2.601 347 G HA2 -0.021 3.939 3.960 0.000 0.000 0.224 347 G HA3 -0.021 3.939 3.960 0.000 0.000 0.224 347 G C 0.042 174.963 174.900 0.035 0.000 1.171 347 G CA -0.082 45.050 45.100 0.053 0.000 1.009 347 G HN 1.472 nan 8.290 nan 0.000 0.589 348 T N 2.321 116.885 114.554 0.016 0.000 2.751 348 T HA 0.495 4.845 4.350 0.000 0.000 0.290 348 T C 1.737 176.424 174.700 -0.021 0.000 0.919 348 T CA 1.068 63.161 62.100 -0.011 0.000 1.136 348 T CB 1.076 69.922 68.868 -0.036 0.000 0.875 348 T HN 1.608 nan 8.240 nan 0.000 0.532 349 A N 4.353 127.170 122.820 -0.005 0.000 1.884 349 A HA -0.103 4.217 4.320 0.000 0.000 0.219 349 A C 2.596 180.167 177.584 -0.022 0.000 1.197 349 A CA 1.997 54.038 52.037 0.006 0.000 0.637 349 A CB -1.184 17.824 19.000 0.014 0.000 0.827 349 A HN 0.927 nan 8.150 nan 0.000 0.450 350 A N -0.800 121.993 122.820 -0.044 0.000 1.948 350 A HA -0.044 4.276 4.320 0.000 0.000 0.220 350 A C 2.243 179.747 177.584 -0.133 0.000 1.177 350 A CA 2.194 54.190 52.037 -0.068 0.000 0.636 350 A CB -0.957 18.004 19.000 -0.065 0.000 0.815 350 A HN 0.558 nan 8.150 nan 0.000 0.449 351 V N -0.526 119.273 119.914 -0.193 0.000 2.302 351 V HA -0.114 4.006 4.120 0.000 0.000 0.243 351 V C 2.997 178.832 176.094 -0.431 0.000 1.036 351 V CA 1.586 63.643 62.300 -0.405 0.000 1.020 351 V CB -1.558 29.978 31.823 -0.478 0.000 0.657 351 V HN 0.585 nan 8.190 nan 0.000 0.453 352 A N 0.382 123.097 122.820 -0.175 0.000 1.892 352 A HA -0.209 4.111 4.320 0.000 0.000 0.218 352 A C 2.433 180.040 177.584 0.038 0.000 1.188 352 A CA 2.478 54.532 52.037 0.029 0.000 0.631 352 A CB -0.957 18.111 19.000 0.115 0.000 0.822 352 A HN 0.321 nan 8.150 nan 0.000 0.447 353 V N -0.052 119.871 119.914 0.016 0.000 2.287 353 V HA -0.303 3.817 4.120 0.000 0.000 0.248 353 V C 2.582 178.607 176.094 -0.115 0.000 1.053 353 V CA 2.492 64.786 62.300 -0.010 0.000 1.027 353 V CB -0.710 31.133 31.823 0.034 0.000 0.646 353 V HN 0.798 nan 8.190 nan 0.000 0.447 354 E N -0.720 119.406 120.200 -0.122 0.000 2.106 354 E HA -0.191 4.159 4.350 0.000 0.000 0.192 354 E C 2.187 178.760 176.600 -0.043 0.000 0.984 354 E CA 1.061 57.391 56.400 -0.117 0.000 0.806 354 E CB -0.102 29.507 29.700 -0.152 0.000 0.750 354 E HN 0.479 nan 8.360 nan 0.000 0.458 355 F N 1.328 121.218 119.950 -0.100 0.000 2.025 355 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 355 F C 2.525 178.252 175.800 -0.122 0.000 1.132 355 F CA 1.244 59.174 58.000 -0.117 0.000 1.191 355 F CB -1.440 37.477 39.000 -0.138 0.000 0.963 355 F HN 0.122 nan 8.300 nan 0.000 0.481 356 A N -0.116 122.706 122.820 0.004 0.000 1.859 356 A HA -0.301 4.019 4.320 0.000 0.000 0.218 356 A C 2.426 179.904 177.584 -0.177 0.000 1.209 356 A CA 2.373 54.272 52.037 -0.230 0.000 0.639 356 A CB -1.104 17.294 19.000 -1.004 0.000 0.835 356 A HN 0.341 nan 8.150 nan 0.000 0.450 357 R N -1.240 119.122 120.500 -0.231 0.000 2.096 357 R HA -0.175 4.165 4.340 0.000 0.000 0.240 357 R C 2.123 178.401 176.300 -0.037 0.000 1.139 357 R CA 1.850 57.870 56.100 -0.133 0.000 0.952 357 R CB -0.436 29.798 30.300 -0.109 0.000 0.854 357 R HN 0.456 nan 8.270 nan 0.000 0.436 358 L N 0.082 121.311 121.223 0.009 0.000 2.027 358 L HA -0.193 4.147 4.340 0.000 0.000 0.206 358 L C 1.997 178.925 176.870 0.097 0.000 1.074 358 L CA 1.748 56.616 54.840 0.047 0.000 0.745 358 L CB -1.282 40.820 42.059 0.072 0.000 0.898 358 L HN 0.219 nan 8.230 nan 0.000 0.433 359 Y N 0.718 120.992 120.300 -0.043 0.000 2.081 359 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 359 Y C 2.482 178.356 175.900 -0.043 0.000 1.163 359 Y CA 1.803 59.865 58.100 -0.063 0.000 1.135 359 Y CB -1.007 37.389 38.460 -0.106 0.000 0.970 359 Y HN 0.261 nan 8.280 nan 0.000 0.498 360 A N -0.638 122.126 122.820 -0.093 0.000 1.892 360 A HA -0.203 4.117 4.320 0.000 0.000 0.218 360 A C 2.501 180.032 177.584 -0.088 0.000 1.188 360 A CA 2.382 54.323 52.037 -0.159 0.000 0.631 360 A CB -1.410 17.544 19.000 -0.078 0.000 0.822 360 A HN 0.339 nan 8.150 nan 0.000 0.447 361 V N -0.123 119.772 119.914 -0.031 0.000 2.287 361 V HA -0.298 3.823 4.120 0.000 0.000 0.248 361 V C 2.542 178.653 176.094 0.029 0.000 1.053 361 V CA 2.460 64.759 62.300 -0.000 0.000 1.027 361 V CB -0.714 31.103 31.823 -0.010 0.000 0.646 361 V HN 0.797 nan 8.190 nan 0.000 0.447 362 E N 0.011 120.224 120.200 0.022 0.000 2.038 362 E HA -0.223 4.127 4.350 0.000 0.000 0.195 362 E C 2.245 178.901 176.600 0.093 0.000 1.000 362 E CA 1.614 58.058 56.400 0.072 0.000 0.803 362 E CB -0.164 29.593 29.700 0.095 0.000 0.750 362 E HN 0.555 nan 8.360 nan 0.000 0.448 363 L N 0.631 121.826 121.223 -0.046 0.000 1.990 363 L HA -0.230 4.110 4.340 0.000 0.000 0.213 363 L C 2.812 179.713 176.870 0.052 0.000 1.072 363 L CA 1.881 56.686 54.840 -0.058 0.000 0.755 363 L CB -0.701 41.221 42.059 -0.227 0.000 0.889 363 L HN 0.314 nan 8.230 nan 0.000 0.432 364 E N -0.769 119.451 120.200 0.035 0.000 2.118 364 E HA -0.286 4.064 4.350 0.000 0.000 0.195 364 E C 2.216 178.881 176.600 0.107 0.000 0.992 364 E CA 1.070 57.507 56.400 0.062 0.000 0.804 364 E CB -0.067 29.658 29.700 0.041 0.000 0.741 364 E HN 0.488 nan 8.360 nan 0.000 0.458 365 H N -0.855 118.236 119.070 0.036 0.000 2.353 365 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 365 H C 1.945 177.302 175.328 0.048 0.000 1.090 365 H CA 1.847 57.916 56.048 0.035 0.000 1.327 365 H CB -0.151 29.633 29.762 0.036 0.000 1.383 365 H HN 0.303 nan 8.280 nan 0.000 0.508 366 Y N 1.558 121.874 120.300 0.026 0.000 2.145 366 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 366 Y C 2.827 178.695 175.900 -0.053 0.000 1.145 366 Y CA 2.091 60.175 58.100 -0.027 0.000 1.148 366 Y CB -0.198 38.270 38.460 0.012 0.000 0.981 366 Y HN 0.286 nan 8.280 nan 0.000 0.507 367 E N 0.198 120.505 120.200 0.179 0.000 2.023 367 E HA -0.270 4.080 4.350 0.000 0.000 0.196 367 E C 2.109 178.695 176.600 -0.024 0.000 1.003 367 E CA 1.732 58.196 56.400 0.107 0.000 0.809 367 E CB -0.116 29.645 29.700 0.101 0.000 0.755 367 E HN 0.437 nan 8.360 nan 0.000 0.449 368 K N 0.059 120.428 120.400 -0.052 0.000 2.211 368 K HA -0.135 4.185 4.320 0.000 0.000 0.204 368 K C 2.195 178.698 176.600 -0.161 0.000 1.047 368 K CA 0.781 57.015 56.287 -0.088 0.000 0.935 368 K CB 0.000 32.456 32.500 -0.073 0.000 0.728 368 K HN 0.247 nan 8.250 nan 0.000 0.452 369 L N 0.459 121.520 121.223 -0.270 0.000 2.084 369 L HA -0.094 4.246 4.340 0.000 0.000 0.202 369 L C 1.977 178.672 176.870 -0.291 0.000 1.074 369 L CA 0.945 55.594 54.840 -0.318 0.000 0.757 369 L CB -0.045 41.748 42.059 -0.442 0.000 0.918 369 L HN 0.098 nan 8.230 nan 0.000 0.444 370 E N -0.357 119.604 120.200 -0.399 0.000 2.385 370 E HA 0.054 4.404 4.350 0.000 0.000 0.194 370 E C 1.459 177.981 176.600 -0.129 0.000 1.013 370 E CA 0.814 57.023 56.400 -0.317 0.000 0.866 370 E CB 0.428 29.803 29.700 -0.541 0.000 0.832 370 E HN 0.511 nan 8.360 nan 0.000 0.500 371 G N 0.401 109.147 108.800 -0.090 0.000 2.175 371 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 371 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 371 G C 0.184 175.101 174.900 0.029 0.000 0.982 371 G CA 0.344 45.429 45.100 -0.025 0.000 0.641 371 G HN 0.151 nan 8.290 nan 0.000 0.527 372 V N 1.824 121.784 119.914 0.076 0.000 2.733 372 V HA 0.556 4.676 4.120 0.000 0.000 0.306 372 V C -2.063 174.152 176.094 0.202 0.000 1.084 372 V CA -1.447 60.927 62.300 0.123 0.000 0.905 372 V CB 2.594 34.486 31.823 0.115 0.000 1.010 372 V HN 0.122 nan 8.190 nan 0.000 0.424 373 P HA 0.118 nan 4.420 nan 0.000 0.269 373 P C -0.298 177.051 177.300 0.080 0.000 1.211 373 P CA -0.006 63.176 63.100 0.137 0.000 0.781 373 P CB 0.780 32.544 31.700 0.105 0.000 0.877 374 L N 0.999 122.188 121.223 -0.055 0.000 2.473 374 L HA 0.096 4.436 4.340 0.000 0.000 0.268 374 L C 1.255 178.082 176.870 -0.073 0.000 1.215 374 L CA -0.101 54.604 54.840 -0.225 0.000 0.823 374 L CB -0.338 41.495 42.059 -0.376 0.000 1.099 374 L HN 0.396 nan 8.230 nan 0.000 0.483 375 T N 0.487 114.997 114.554 -0.073 0.000 2.856 375 T HA -0.125 4.225 4.350 0.000 0.000 0.329 375 T C 0.840 175.556 174.700 0.027 0.000 1.094 375 T CA -0.082 62.026 62.100 0.013 0.000 1.112 375 T CB 0.295 69.152 68.868 -0.018 0.000 1.009 375 T HN 0.411 nan 8.240 nan 0.000 0.550 376 F N 1.545 121.460 119.950 -0.059 0.000 2.171 376 F HA -0.022 4.505 4.527 0.000 0.000 0.300 376 F C 2.419 178.150 175.800 -0.117 0.000 1.090 376 F CA 1.437 59.391 58.000 -0.077 0.000 1.293 376 F CB -0.860 38.092 39.000 -0.079 0.000 1.013 376 F HN 0.691 nan 8.300 nan 0.000 0.486 377 A N 0.187 122.976 122.820 -0.050 0.000 1.908 377 A HA -0.110 4.210 4.320 0.000 0.000 0.218 377 A C 2.549 179.983 177.584 -0.249 0.000 1.181 377 A CA 1.832 53.760 52.037 -0.182 0.000 0.627 377 A CB -1.791 17.167 19.000 -0.071 0.000 0.818 377 A HN 0.487 nan 8.150 nan 0.000 0.445 378 G N -0.172 108.519 108.800 -0.183 0.000 2.514 378 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 378 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 378 G C 1.663 176.430 174.900 -0.222 0.000 1.198 378 G CA 1.318 46.298 45.100 -0.199 0.000 0.780 378 G HN 0.586 nan 8.290 nan 0.000 0.565 379 K N 0.003 120.250 120.400 -0.254 0.000 2.074 379 K HA -0.040 4.280 4.320 0.000 0.000 0.209 379 K C 2.454 178.925 176.600 -0.215 0.000 1.048 379 K CA 1.228 57.386 56.287 -0.214 0.000 0.926 379 K CB -0.304 32.027 32.500 -0.282 0.000 0.713 379 K HN 0.364 nan 8.250 nan 0.000 0.444 380 I N 1.245 121.544 120.570 -0.451 0.000 2.127 380 I HA -0.333 3.837 4.170 0.000 0.000 0.241 380 I C 2.307 178.223 176.117 -0.334 0.000 1.075 380 I CA 1.195 62.222 61.300 -0.455 0.000 1.334 380 I CB -0.388 37.098 38.000 -0.857 0.000 1.040 380 I HN 0.232 nan 8.210 nan 0.000 0.405 381 N N 0.877 119.375 118.700 -0.336 0.000 2.069 381 N HA -0.208 4.532 4.740 0.000 0.000 0.191 381 N C 1.937 177.411 175.510 -0.060 0.000 1.031 381 N CA 1.512 54.470 53.050 -0.154 0.000 0.852 381 N CB -0.033 38.400 38.487 -0.089 0.000 1.018 381 N HN 0.041 nan 8.380 nan 0.000 0.423 382 R N 0.740 121.204 120.500 -0.061 0.000 2.094 382 R HA -0.107 4.233 4.340 0.000 0.000 0.239 382 R C 2.253 178.481 176.300 -0.119 0.000 1.137 382 R CA 0.778 56.868 56.100 -0.017 0.000 0.943 382 R CB -1.501 28.847 30.300 0.081 0.000 0.850 382 R HN 0.387 nan 8.270 nan 0.000 0.433 383 L N 0.274 121.327 121.223 -0.283 0.000 2.012 383 L HA -0.213 4.127 4.340 0.000 0.000 0.210 383 L C 2.259 178.873 176.870 -0.427 0.000 1.073 383 L CA 1.827 56.215 54.840 -0.754 0.000 0.748 383 L CB -0.516 40.840 42.059 -1.172 0.000 0.891 383 L HN 0.234 nan 8.230 nan 0.000 0.431 384 A N 0.058 122.914 122.820 0.060 0.000 1.908 384 A HA -0.249 4.071 4.320 0.000 0.000 0.218 384 A C 2.100 179.732 177.584 0.079 0.000 1.181 384 A CA 1.864 54.086 52.037 0.309 0.000 0.627 384 A CB -0.747 18.528 19.000 0.460 0.000 0.818 384 A HN 0.483 nan 8.150 nan 0.000 0.445 385 I N -1.115 119.470 120.570 0.026 0.000 2.118 385 I HA -0.356 3.814 4.170 0.000 0.000 0.241 385 I C 2.753 178.852 176.117 -0.030 0.000 1.070 385 I CA 2.121 63.427 61.300 0.011 0.000 1.327 385 I CB -0.299 37.710 38.000 0.014 0.000 1.034 385 I HN 0.476 nan 8.210 nan 0.000 0.405 386 M N 0.344 119.880 119.600 -0.107 0.000 2.088 386 M HA -0.272 4.208 4.480 0.000 0.000 0.256 386 M C 2.370 178.576 176.300 -0.157 0.000 1.071 386 M CA 2.062 57.280 55.300 -0.137 0.000 1.097 386 M CB -0.132 32.298 32.600 -0.283 0.000 1.315 386 M HN 0.068 nan 8.290 nan 0.000 0.406 387 V N 0.176 119.895 119.914 -0.325 0.000 2.282 387 V HA -0.337 3.784 4.120 0.000 0.000 0.249 387 V C 2.434 178.533 176.094 0.008 0.000 1.057 387 V CA 2.398 64.568 62.300 -0.217 0.000 1.032 387 V CB -0.916 30.799 31.823 -0.181 0.000 0.645 387 V HN 0.535 nan 8.190 nan 0.000 0.447 388 R N 0.208 120.721 120.500 0.021 0.000 2.081 388 R HA -0.117 4.223 4.340 0.000 0.000 0.235 388 R C 2.267 178.600 176.300 0.054 0.000 1.131 388 R CA 1.500 57.628 56.100 0.047 0.000 0.960 388 R CB -0.771 29.556 30.300 0.045 0.000 0.856 388 R HN 0.553 nan 8.270 nan 0.000 0.436 389 G N -0.253 108.578 108.800 0.052 0.000 2.601 389 G HA2 -0.285 3.675 3.960 0.000 0.000 0.214 389 G HA3 -0.285 3.675 3.960 0.000 0.000 0.214 389 G C 0.966 175.921 174.900 0.091 0.000 1.132 389 G CA 0.980 46.119 45.100 0.065 0.000 0.761 389 G HN 0.418 nan 8.290 nan 0.000 0.550 390 N N -0.928 117.847 118.700 0.124 0.000 2.171 390 N HA 0.214 4.955 4.740 0.000 0.000 0.212 390 N C 1.777 177.342 175.510 0.092 0.000 1.184 390 N CA -0.343 52.789 53.050 0.137 0.000 0.888 390 N CB -0.014 38.648 38.487 0.291 0.000 1.038 390 N HN 0.155 nan 8.380 nan 0.000 0.517 391 L N 0.171 121.438 121.223 0.074 0.000 2.012 391 L HA -0.175 4.165 4.340 0.000 0.000 0.210 391 L C 2.097 178.990 176.870 0.039 0.000 1.073 391 L CA 1.741 56.614 54.840 0.054 0.000 0.748 391 L CB -0.587 41.498 42.059 0.042 0.000 0.891 391 L HN 0.302 nan 8.230 nan 0.000 0.431 392 A N -0.081 122.759 122.820 0.032 0.000 1.869 392 A HA -0.320 4.000 4.320 0.000 0.000 0.218 392 A C 2.460 180.054 177.584 0.017 0.000 1.203 392 A CA 2.423 54.473 52.037 0.021 0.000 0.638 392 A CB -1.099 17.912 19.000 0.018 0.000 0.831 392 A HN 0.564 nan 8.150 nan 0.000 0.450 393 A N -0.405 122.425 122.820 0.016 0.000 1.892 393 A HA 0.061 4.381 4.320 0.000 0.000 0.218 393 A C 2.581 180.170 177.584 0.008 0.000 1.188 393 A CA 2.788 54.827 52.037 0.004 0.000 0.631 393 A CB -1.294 17.700 19.000 -0.010 0.000 0.822 393 A HN 1.337 nan 8.150 nan 0.000 0.447 394 A N -0.854 121.982 122.820 0.026 0.000 1.892 394 A HA -0.241 4.079 4.320 0.000 0.000 0.218 394 A C 2.177 179.775 177.584 0.022 0.000 1.188 394 A CA 2.347 54.403 52.037 0.033 0.000 0.631 394 A CB -0.584 18.449 19.000 0.055 0.000 0.822 394 A HN 0.453 nan 8.150 nan 0.000 0.447 395 M N -1.115 118.498 119.600 0.021 0.000 2.144 395 M HA -0.230 4.250 4.480 0.000 0.000 0.260 395 M C 2.208 178.514 176.300 0.010 0.000 1.067 395 M CA 1.941 57.250 55.300 0.015 0.000 1.095 395 M CB -1.358 31.250 32.600 0.013 0.000 1.365 395 M HN 0.571 nan 8.290 nan 0.000 0.406 396 Q N -1.622 118.182 119.800 0.007 0.000 2.212 396 Q HA 0.043 4.383 4.340 0.000 0.000 0.199 396 Q C 1.584 177.585 176.000 0.001 0.000 0.950 396 Q CA 1.484 57.289 55.803 0.002 0.000 0.863 396 Q CB 0.310 29.047 28.738 -0.001 0.000 0.944 396 Q HN 0.715 nan 8.270 nan 0.000 0.465 397 G N -1.743 107.058 108.800 0.001 0.000 3.617 397 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 397 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 397 G C -0.341 174.557 174.900 -0.004 0.000 0.967 397 G CA -0.521 44.579 45.100 0.000 0.000 0.878 397 G HN 0.058 nan 8.290 nan 0.000 0.439 398 L N 2.739 123.954 121.223 -0.012 0.000 2.858 398 L HA 0.411 4.751 4.340 0.000 0.000 0.243 398 L C 0.697 177.556 176.870 -0.019 0.000 1.416 398 L CA -0.086 54.736 54.840 -0.030 0.000 1.182 398 L CB -1.096 40.933 42.059 -0.050 0.000 1.564 398 L HN 0.427 nan 8.230 nan 0.000 0.436 399 L N 1.128 122.355 121.223 0.007 0.000 2.331 399 L HA 0.650 4.990 4.340 0.000 0.000 0.278 399 L C 0.148 177.051 176.870 0.056 0.000 1.106 399 L CA 0.197 55.060 54.840 0.040 0.000 0.824 399 L CB 0.935 43.018 42.059 0.041 0.000 1.142 399 L HN 0.311 nan 8.230 nan 0.000 0.443 400 A N 5.952 128.849 122.820 0.129 0.000 2.497 400 A HA 0.620 4.940 4.320 0.000 0.000 0.280 400 A C -1.783 175.970 177.584 0.282 0.000 1.065 400 A CA -0.508 51.645 52.037 0.195 0.000 0.781 400 A CB 0.754 19.835 19.000 0.136 0.000 1.289 400 A HN 0.509 nan 8.150 nan 0.000 0.415 401 L N 4.153 125.477 121.223 0.168 0.000 2.287 401 L HA 0.591 4.931 4.340 0.000 0.000 0.287 401 L C -2.308 174.610 176.870 0.080 0.000 1.022 401 L CA -1.993 52.916 54.840 0.115 0.000 0.814 401 L CB 0.969 43.090 42.059 0.103 0.000 1.217 401 L HN 0.424 nan 8.230 nan 0.000 0.420 402 P HA 0.410 nan 4.420 nan 0.000 0.284 402 P C -0.960 176.350 177.300 0.017 0.000 1.258 402 P CA -0.665 62.379 63.100 -0.093 0.000 0.824 402 P CB 1.664 33.106 31.700 -0.429 0.000 1.038 403 L N 2.201 123.460 121.223 0.061 0.000 2.356 403 L HA 0.482 4.822 4.340 0.000 0.000 0.277 403 L C -0.990 175.966 176.870 0.142 0.000 0.996 403 L CA -1.145 53.786 54.840 0.151 0.000 0.822 403 L CB 1.496 43.639 42.059 0.139 0.000 1.256 403 L HN 0.208 nan 8.230 nan 0.000 0.413 404 L N 4.850 126.206 121.223 0.223 0.000 2.295 404 L HA 0.811 5.151 4.340 0.000 0.000 0.285 404 L C -0.468 176.554 176.870 0.252 0.000 1.035 404 L CA 0.035 55.007 54.840 0.220 0.000 0.806 404 L CB 1.600 43.809 42.059 0.249 0.000 1.214 404 L HN 0.641 nan 8.230 nan 0.000 0.426 405 A N 3.304 126.273 122.820 0.248 0.000 2.359 405 A HA 0.914 5.234 4.320 0.000 0.000 0.303 405 A C -0.415 177.340 177.584 0.285 0.000 1.066 405 A CA 0.134 52.317 52.037 0.244 0.000 0.730 405 A CB 1.290 20.401 19.000 0.186 0.000 1.211 405 A HN 0.915 nan 8.150 nan 0.000 0.439 406 G N -0.295 108.671 108.800 0.275 0.000 2.684 406 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 406 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 406 G C -2.030 172.876 174.900 0.010 0.000 1.425 406 G CA -0.464 44.785 45.100 0.249 0.000 0.822 406 G HN 0.883 nan 8.290 nan 0.000 0.482 407 Y N 1.108 121.381 120.300 -0.045 0.000 2.345 407 Y HA 0.479 5.029 4.550 -0.000 0.000 0.331 407 Y C -0.616 175.136 175.900 -0.247 0.000 0.959 407 Y CA -0.868 57.163 58.100 -0.114 0.000 1.204 407 Y CB 1.814 40.318 38.460 0.074 0.000 1.135 407 Y HN 0.436 nan 8.280 nan 0.000 0.477 408 D N 6.547 126.500 120.400 -0.745 0.000 2.374 408 D HA 0.087 4.727 4.640 0.000 0.000 0.240 408 D C 1.007 176.940 176.300 -0.610 0.000 1.229 408 D CA -0.072 53.546 54.000 -0.638 0.000 0.895 408 D CB 0.295 40.717 40.800 -0.630 0.000 1.046 408 D HN 0.690 nan 8.370 nan 0.000 0.498 409 I N 0.790 121.024 120.570 -0.561 0.000 3.164 409 I HA -0.078 4.092 4.170 0.000 0.000 0.278 409 I C 0.532 176.357 176.117 -0.488 0.000 1.320 409 I CA 0.832 61.845 61.300 -0.479 0.000 1.422 409 I CB -0.520 37.073 38.000 -0.678 0.000 1.066 409 I HN 0.363 nan 8.210 nan 0.000 0.503 410 H N 0.545 119.507 119.070 -0.181 0.000 2.923 410 H HA 0.551 5.107 4.556 0.000 0.000 0.268 410 H C 1.122 176.372 175.328 -0.130 0.000 1.148 410 H CA -0.242 55.733 56.048 -0.122 0.000 1.146 410 H CB 0.458 30.165 29.762 -0.091 0.000 1.607 410 H HN 0.363 nan 8.280 nan 0.000 0.566 411 A N 0.922 123.665 122.820 -0.129 0.000 2.483 411 A HA 0.088 4.408 4.320 0.000 0.000 0.238 411 A C 1.374 178.909 177.584 -0.081 0.000 1.070 411 A CA 0.193 52.146 52.037 -0.140 0.000 0.770 411 A CB 0.344 19.189 19.000 -0.259 0.000 1.008 411 A HN 0.448 nan 8.150 nan 0.000 0.497 412 S N 1.102 116.768 115.700 -0.057 0.000 2.351 412 S HA -0.165 4.305 4.470 0.000 0.000 0.220 412 S C 0.762 175.342 174.600 -0.033 0.000 1.035 412 S CA 1.682 59.862 58.200 -0.032 0.000 1.031 412 S CB -0.430 62.755 63.200 -0.025 0.000 0.928 412 S HN 0.927 nan 8.310 nan 0.000 0.433 413 D N 3.044 123.415 120.400 -0.048 0.000 2.396 413 D HA 0.263 4.903 4.640 0.000 0.000 0.225 413 D C -2.002 174.260 176.300 -0.064 0.000 1.121 413 D CA -2.360 51.617 54.000 -0.039 0.000 0.853 413 D CB 1.291 42.072 40.800 -0.032 0.000 1.043 413 D HN 0.024 nan 8.370 nan 0.000 0.500 414 P HA -0.036 nan 4.420 nan 0.000 0.249 414 P C 0.608 177.936 177.300 0.046 0.000 1.241 414 P CA 0.412 63.508 63.100 -0.006 0.000 0.781 414 P CB 0.320 32.070 31.700 0.083 0.000 1.088 415 Q N -0.769 119.035 119.800 0.006 0.000 2.319 415 Q HA 0.185 4.525 4.340 0.000 0.000 0.202 415 Q C 1.036 177.016 176.000 -0.033 0.000 0.896 415 Q CA 0.363 56.174 55.803 0.013 0.000 0.942 415 Q CB 0.271 29.021 28.738 0.020 0.000 1.083 415 Q HN -0.025 nan 8.270 nan 0.000 0.510 416 S N -0.922 114.727 115.700 -0.084 0.000 2.730 416 S HA 0.300 4.770 4.470 0.000 0.000 0.244 416 S C 0.780 175.248 174.600 -0.221 0.000 1.022 416 S CA 0.176 58.309 58.200 -0.111 0.000 1.014 416 S CB 0.995 64.147 63.200 -0.080 0.000 0.963 416 S HN 0.386 nan 8.310 nan 0.000 0.540 417 A N 1.190 123.787 122.820 -0.370 0.000 2.235 417 A HA 0.421 4.741 4.320 0.000 0.000 0.208 417 A C 1.273 178.442 177.584 -0.692 0.000 1.172 417 A CA 0.267 51.881 52.037 -0.706 0.000 0.786 417 A CB -0.427 17.791 19.000 -1.303 0.000 0.804 417 A HN 0.440 nan 8.150 nan 0.000 0.479 418 G N -0.075 108.508 108.800 -0.363 0.000 2.378 418 G HA2 0.469 4.429 3.960 0.000 0.000 0.255 418 G HA3 0.469 4.429 3.960 0.000 0.000 0.255 418 G C -0.172 174.614 174.900 -0.190 0.000 1.270 418 G CA -0.367 44.615 45.100 -0.196 0.000 0.876 418 G HN 0.419 nan 8.290 nan 0.000 0.521 419 R N 1.098 121.496 120.500 -0.170 0.000 2.628 419 R HA 0.522 4.862 4.340 0.000 0.000 0.288 419 R C -0.736 175.616 176.300 0.087 0.000 0.980 419 R CA -0.645 55.399 56.100 -0.094 0.000 0.891 419 R CB 2.238 32.355 30.300 -0.305 0.000 1.188 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 3.698 124.335 120.570 0.112 0.000 2.439 420 I HA 0.317 4.487 4.170 0.000 0.000 0.283 420 I C -0.871 175.338 176.117 0.152 0.000 1.023 420 I CA -0.937 60.449 61.300 0.143 0.000 1.100 420 I CB 1.920 39.977 38.000 0.095 0.000 1.238 420 I HN 0.221 nan 8.210 nan 0.000 0.445 421 V N 4.191 124.229 119.914 0.206 0.000 2.357 421 V HA 0.426 4.547 4.120 0.000 0.000 0.284 421 V C 0.339 176.550 176.094 0.194 0.000 1.018 421 V CA -0.634 61.763 62.300 0.162 0.000 0.841 421 V CB 1.300 33.196 31.823 0.121 0.000 0.991 421 V HN 0.798 nan 8.190 nan 0.000 0.437 422 S N 4.891 120.643 115.700 0.086 0.000 2.585 422 S HA 0.794 5.264 4.470 0.000 0.000 0.277 422 S C -0.979 173.631 174.600 0.017 0.000 1.241 422 S CA -0.284 57.989 58.200 0.123 0.000 1.041 422 S CB 0.921 64.152 63.200 0.052 0.000 0.987 422 S HN 0.377 nan 8.310 nan 0.000 0.512 423 F N 1.081 121.056 119.950 0.042 0.000 2.561 423 F HA 0.526 5.053 4.527 0.000 0.000 0.321 423 F C 0.161 175.970 175.800 0.015 0.000 1.065 423 F CA -0.779 57.243 58.000 0.036 0.000 0.934 423 F CB 1.990 40.973 39.000 -0.028 0.000 1.215 423 F HN 0.635 nan 8.300 nan 0.000 0.471 424 D N 0.696 121.199 120.400 0.172 0.000 2.256 424 D HA 0.487 5.127 4.640 0.000 0.000 0.246 424 D C 0.633 176.990 176.300 0.096 0.000 1.042 424 D CA -0.327 53.721 54.000 0.079 0.000 0.841 424 D CB 2.106 42.908 40.800 0.005 0.000 1.223 424 D HN 0.578 nan 8.370 nan 0.000 0.470 425 A N 3.075 125.937 122.820 0.069 0.000 2.093 425 A HA -0.074 4.246 4.320 0.000 0.000 0.222 425 A C 1.715 179.335 177.584 0.060 0.000 1.162 425 A CA 2.096 54.174 52.037 0.068 0.000 0.655 425 A CB -0.456 18.575 19.000 0.053 0.000 0.805 425 A HN 0.572 nan 8.150 nan 0.000 0.461 426 A N -2.484 120.363 122.820 0.045 0.000 2.308 426 A HA 0.455 4.775 4.320 0.000 0.000 0.217 426 A C 1.661 179.272 177.584 0.044 0.000 1.216 426 A CA 1.048 53.104 52.037 0.033 0.000 0.864 426 A CB -0.553 18.452 19.000 0.008 0.000 0.902 426 A HN 1.865 nan 8.150 nan 0.000 0.499 427 G N -1.611 107.237 108.800 0.079 0.000 2.159 427 G HA2 -0.016 3.944 3.960 0.000 0.000 0.227 427 G HA3 -0.016 3.944 3.960 0.000 0.000 0.227 427 G C 0.682 175.660 174.900 0.130 0.000 0.986 427 G CA 0.142 45.320 45.100 0.129 0.000 0.651 427 G HN 1.319 nan 8.290 nan 0.000 0.523 428 G N -0.146 108.665 108.800 0.018 0.000 2.572 428 G HA2 0.569 4.529 3.960 0.000 0.000 0.261 428 G HA3 0.569 4.529 3.960 0.000 0.000 0.261 428 G C 0.253 175.049 174.900 -0.173 0.000 1.197 428 G CA 0.019 45.029 45.100 -0.151 0.000 0.870 428 G HN 1.220 nan 8.290 nan 0.000 0.548 429 W N 0.052 121.144 121.300 -0.346 0.000 3.372 429 W HA 0.475 5.135 4.660 0.000 0.000 0.315 429 W C -1.451 174.858 176.519 -0.350 0.000 1.223 429 W CA -1.150 55.846 57.345 -0.582 0.000 1.202 429 W CB 0.815 29.654 29.460 -1.034 0.000 1.367 429 W HN 0.412 nan 8.180 nan 0.000 0.531 430 N N 3.309 121.989 118.700 -0.034 0.000 2.399 430 N HA 0.357 5.097 4.740 0.000 0.000 0.284 430 N C -0.794 174.786 175.510 0.118 0.000 1.025 430 N CA -0.703 52.348 53.050 0.002 0.000 0.885 430 N CB 2.806 41.241 38.487 -0.087 0.000 1.339 430 N HN 0.338 nan 8.380 nan 0.000 0.487 431 I N 2.220 122.927 120.570 0.228 0.000 2.578 431 I HA -0.098 4.072 4.170 0.000 0.000 0.286 431 I C 1.905 178.063 176.117 0.069 0.000 1.126 431 I CA 0.137 61.533 61.300 0.161 0.000 1.380 431 I CB 0.571 38.688 38.000 0.194 0.000 1.408 431 I HN 0.458 nan 8.210 nan 0.000 0.532 432 E N 5.872 126.096 120.200 0.040 0.000 2.058 432 E HA -0.217 4.133 4.350 0.000 0.000 0.194 432 E C 0.696 177.273 176.600 -0.038 0.000 0.997 432 E CA 0.908 57.296 56.400 -0.020 0.000 0.801 432 E CB -0.089 29.585 29.700 -0.042 0.000 0.746 432 E HN 0.774 nan 8.360 nan 0.000 0.450 433 E N 0.351 120.544 120.200 -0.013 0.000 2.106 433 E HA -0.286 4.064 4.350 0.000 0.000 0.175 433 E C 0.234 176.813 176.600 -0.035 0.000 1.448 433 E CA 1.011 57.404 56.400 -0.011 0.000 0.672 433 E CB -1.405 28.296 29.700 0.002 0.000 1.057 433 E HN 0.398 nan 8.360 nan 0.000 0.321 434 E N -0.412 119.743 120.200 -0.074 0.000 2.614 434 E HA 0.166 4.516 4.350 0.000 0.000 0.192 434 E C 1.136 177.643 176.600 -0.156 0.000 0.930 434 E CA 0.411 56.739 56.400 -0.119 0.000 1.346 434 E CB 0.217 29.772 29.700 -0.243 0.000 1.252 434 E HN 0.642 nan 8.360 nan 0.000 0.647 435 G N 0.792 109.545 108.800 -0.077 0.000 2.336 435 G HA2 -0.321 3.640 3.960 0.000 0.000 0.233 435 G HA3 -0.321 3.640 3.960 0.000 0.000 0.233 435 G C -0.225 174.644 174.900 -0.051 0.000 1.053 435 G CA 0.784 45.874 45.100 -0.016 0.000 0.625 435 G HN 0.358 nan 8.290 nan 0.000 0.511 436 Y N -0.793 119.316 120.300 -0.319 0.000 2.588 436 Y HA 0.896 5.446 4.550 0.000 0.000 0.343 436 Y C -0.564 175.282 175.900 -0.089 0.000 1.065 436 Y CA -1.437 56.548 58.100 -0.191 0.000 1.038 436 Y CB 1.380 39.677 38.460 -0.271 0.000 1.297 436 Y HN 0.479 nan 8.280 nan 0.000 0.467 437 Q N 1.590 121.410 119.800 0.034 0.000 2.578 437 Q HA 0.863 5.204 4.340 0.000 0.000 0.284 437 Q C -2.101 173.950 176.000 0.085 0.000 0.960 437 Q CA -0.205 55.594 55.803 -0.007 0.000 0.809 437 Q CB 2.434 31.162 28.738 -0.017 0.000 1.462 437 Q HN 1.342 nan 8.270 nan 0.000 0.392 438 A N 0.845 123.707 122.820 0.071 0.000 2.566 438 A HA 0.906 5.226 4.320 0.000 0.000 0.292 438 A C -1.420 176.207 177.584 0.071 0.000 1.112 438 A CA -0.068 52.021 52.037 0.088 0.000 0.707 438 A CB 1.550 20.612 19.000 0.102 0.000 1.302 438 A HN 1.273 nan 8.150 nan 0.000 0.409 439 V N -1.699 118.262 119.914 0.079 0.000 2.808 439 V HA 1.004 5.124 4.120 0.000 0.000 0.308 439 V C 0.081 176.219 176.094 0.073 0.000 1.099 439 V CA 0.054 62.398 62.300 0.073 0.000 0.920 439 V CB 0.788 32.663 31.823 0.087 0.000 1.014 439 V HN 2.785 nan 8.190 nan 0.000 0.425 440 G N 2.509 111.347 108.800 0.063 0.000 2.354 440 G HA2 0.217 4.177 3.960 0.000 0.000 0.582 440 G HA3 0.217 4.177 3.960 0.000 0.000 0.582 440 G C 0.278 175.215 174.900 0.061 0.000 1.316 440 G CA -0.038 45.101 45.100 0.064 0.000 0.995 440 G HN 1.554 nan 8.290 nan 0.000 0.573 441 S N -0.725 115.016 115.700 0.067 0.000 2.420 441 S HA 0.021 4.491 4.470 0.000 0.000 0.237 441 S C 2.054 176.727 174.600 0.122 0.000 1.023 441 S CA 2.161 60.407 58.200 0.077 0.000 0.991 441 S CB -0.047 63.198 63.200 0.076 0.000 0.792 441 S HN 1.872 nan 8.310 nan 0.000 0.488 442 G N 0.899 109.787 108.800 0.147 0.000 3.192 442 G HA2 0.175 4.135 3.960 0.000 0.000 0.239 442 G HA3 0.175 4.135 3.960 0.000 0.000 0.239 442 G C 1.222 176.237 174.900 0.192 0.000 1.084 442 G CA 0.411 45.676 45.100 0.275 0.000 0.784 442 G HN 0.572 nan 8.290 nan 0.000 0.540 443 S N 0.521 116.275 115.700 0.091 0.000 2.402 443 S HA -0.106 4.364 4.470 0.000 0.000 0.233 443 S C 2.198 176.809 174.600 0.017 0.000 1.030 443 S CA 0.688 58.927 58.200 0.066 0.000 1.003 443 S CB -0.256 62.975 63.200 0.051 0.000 0.813 443 S HN 0.126 nan 8.310 nan 0.000 0.477 444 L N 0.307 121.470 121.223 -0.100 0.000 2.012 444 L HA -0.006 4.334 4.340 0.000 0.000 0.210 444 L C 2.241 178.986 176.870 -0.209 0.000 1.073 444 L CA 1.976 56.676 54.840 -0.233 0.000 0.748 444 L CB -1.336 40.447 42.059 -0.460 0.000 0.891 444 L HN 0.345 nan 8.230 nan 0.000 0.431 445 F N -0.085 119.885 119.950 0.032 0.000 2.146 445 F HA -0.073 4.455 4.527 0.000 0.000 0.298 445 F C 2.612 178.437 175.800 0.042 0.000 1.096 445 F CA 1.024 59.042 58.000 0.029 0.000 1.275 445 F CB -1.254 37.753 39.000 0.012 0.000 1.008 445 F HN 0.115 nan 8.300 nan 0.000 0.480 446 A N 0.656 123.615 122.820 0.230 0.000 1.851 446 A HA -0.211 4.109 4.320 0.000 0.000 0.216 446 A C 2.298 179.969 177.584 0.146 0.000 1.195 446 A CA 1.773 53.908 52.037 0.164 0.000 0.622 446 A CB -0.793 18.294 19.000 0.145 0.000 0.831 446 A HN 0.262 nan 8.150 nan 0.000 0.444 447 K N -0.485 120.008 120.400 0.154 0.000 2.107 447 K HA -0.199 4.121 4.320 0.000 0.000 0.211 447 K C 2.434 179.160 176.600 0.210 0.000 1.049 447 K CA 1.705 58.129 56.287 0.228 0.000 0.927 447 K CB -0.364 32.226 32.500 0.151 0.000 0.714 447 K HN 0.453 nan 8.250 nan 0.000 0.452 448 S N 0.414 116.191 115.700 0.129 0.000 2.387 448 S HA -0.121 4.349 4.470 0.000 0.000 0.226 448 S C 2.132 176.782 174.600 0.082 0.000 1.026 448 S CA 1.616 59.879 58.200 0.105 0.000 0.972 448 S CB -0.152 63.098 63.200 0.084 0.000 0.814 448 S HN 0.473 nan 8.310 nan 0.000 0.477 449 S N 1.215 116.968 115.700 0.087 0.000 2.345 449 S HA -0.064 4.406 4.470 0.000 0.000 0.219 449 S C 2.014 176.612 174.600 -0.003 0.000 1.031 449 S CA 1.352 59.588 58.200 0.060 0.000 0.984 449 S CB -0.659 62.593 63.200 0.086 0.000 0.874 449 S HN 0.597 nan 8.310 nan 0.000 0.451 450 M N 1.025 120.600 119.600 -0.040 0.000 2.530 450 M HA -0.045 4.435 4.480 0.000 0.000 0.261 450 M C 2.083 178.062 176.300 -0.536 0.000 1.067 450 M CA 1.246 56.419 55.300 -0.212 0.000 1.071 450 M CB -0.167 32.332 32.600 -0.168 0.000 1.405 450 M HN 0.450 nan 8.290 nan 0.000 0.478 451 K N 0.167 120.394 120.400 -0.288 0.000 2.001 451 K HA -0.158 4.162 4.320 0.000 0.000 0.208 451 K C 1.816 178.374 176.600 -0.071 0.000 1.048 451 K CA 1.090 57.276 56.287 -0.169 0.000 0.932 451 K CB 0.145 32.700 32.500 0.091 0.000 0.715 451 K HN 0.164 nan 8.250 nan 0.000 0.437 452 K N 0.899 121.285 120.400 -0.023 0.000 2.025 452 K HA -0.064 4.256 4.320 0.000 0.000 0.207 452 K C 1.945 178.551 176.600 0.009 0.000 1.049 452 K CA 1.110 57.403 56.287 0.011 0.000 0.933 452 K CB -0.294 32.219 32.500 0.022 0.000 0.714 452 K HN 0.242 nan 8.250 nan 0.000 0.438 453 L N 0.365 121.583 121.223 -0.007 0.000 2.627 453 L HA -0.026 4.314 4.340 0.000 0.000 0.233 453 L C 1.793 178.684 176.870 0.034 0.000 1.144 453 L CA 0.012 54.856 54.840 0.007 0.000 0.892 453 L CB -0.357 41.707 42.059 0.009 0.000 1.039 453 L HN 0.046 nan 8.230 nan 0.000 0.442 454 Y N 1.010 121.228 120.300 -0.137 0.000 2.286 454 Y HA -0.220 4.330 4.550 0.000 0.000 0.293 454 Y C 2.808 178.687 175.900 -0.034 0.000 1.124 454 Y CA 0.887 58.914 58.100 -0.121 0.000 1.178 454 Y CB -0.179 38.168 38.460 -0.188 0.000 1.010 454 Y HN 0.315 nan 8.280 nan 0.000 0.536 455 S N -0.099 115.570 115.700 -0.051 0.000 2.380 455 S HA -0.348 4.122 4.470 0.000 0.000 0.229 455 S C 1.685 176.202 174.600 -0.139 0.000 1.043 455 S CA 1.800 59.939 58.200 -0.100 0.000 1.038 455 S CB -0.889 62.295 63.200 -0.026 0.000 0.872 455 S HN 0.673 nan 8.310 nan 0.000 0.456 456 Q N 0.808 120.549 119.800 -0.099 0.000 2.561 456 Q HA 0.144 4.484 4.340 0.000 0.000 0.217 456 Q C -0.236 175.696 176.000 -0.114 0.000 0.980 456 Q CA 0.288 56.040 55.803 -0.084 0.000 0.927 456 Q CB -0.327 28.382 28.738 -0.048 0.000 0.980 456 Q HN 0.420 nan 8.270 nan 0.000 0.525 457 V N 1.183 120.976 119.914 -0.201 0.000 2.427 457 V HA 0.016 4.136 4.120 0.000 0.000 0.268 457 V C 0.710 176.718 176.094 -0.143 0.000 1.046 457 V CA 0.548 62.737 62.300 -0.186 0.000 0.970 457 V CB 1.210 32.876 31.823 -0.261 0.000 1.001 457 V HN 0.257 nan 8.190 nan 0.000 0.476 458 T N 2.271 116.775 114.554 -0.084 0.000 3.028 458 T HA 0.174 4.524 4.350 0.000 0.000 0.250 458 T C 0.241 174.934 174.700 -0.012 0.000 0.979 458 T CA 0.156 62.228 62.100 -0.047 0.000 1.004 458 T CB 0.338 69.176 68.868 -0.050 0.000 1.120 458 T HN 0.858 nan 8.240 nan 0.000 0.482 459 D N -0.536 119.813 120.400 -0.084 0.000 2.677 459 D HA 0.313 4.953 4.640 0.000 0.000 0.298 459 D C 1.175 177.110 176.300 -0.608 0.000 1.250 459 D CA -0.223 53.677 54.000 -0.167 0.000 0.888 459 D CB 1.030 41.765 40.800 -0.109 0.000 1.397 459 D HN 0.049 nan 8.370 nan 0.000 0.461 460 G N 0.558 108.740 108.800 -1.031 0.000 2.721 460 G HA2 -0.397 3.563 3.960 0.000 0.000 0.218 460 G HA3 -0.397 3.563 3.960 0.000 0.000 0.218 460 G C 1.032 175.617 174.900 -0.525 0.000 1.265 460 G CA 1.969 46.359 45.100 -1.182 0.000 0.796 460 G HN 0.703 nan 8.290 nan 0.000 0.620 461 D N -0.647 119.576 120.400 -0.294 0.000 2.158 461 D HA -0.140 4.500 4.640 0.000 0.000 0.197 461 D C 2.612 178.821 176.300 -0.151 0.000 0.995 461 D CA 1.629 55.525 54.000 -0.173 0.000 0.846 461 D CB -0.190 40.538 40.800 -0.120 0.000 0.941 461 D HN 0.262 nan 8.370 nan 0.000 0.456 462 S N -1.287 114.310 115.700 -0.173 0.000 2.348 462 S HA -0.089 4.381 4.470 0.000 0.000 0.221 462 S C 2.150 176.689 174.600 -0.101 0.000 1.033 462 S CA 1.691 59.818 58.200 -0.122 0.000 1.010 462 S CB -0.830 62.301 63.200 -0.115 0.000 0.891 462 S HN 0.416 nan 8.310 nan 0.000 0.442 463 G N 1.725 110.445 108.800 -0.134 0.000 2.459 463 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 463 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 463 G C 1.470 176.371 174.900 0.001 0.000 1.183 463 G CA 1.009 46.094 45.100 -0.025 0.000 0.776 463 G HN 0.516 nan 8.290 nan 0.000 0.552 464 L N 1.101 122.295 121.223 -0.049 0.000 2.089 464 L HA -0.210 4.130 4.340 0.000 0.000 0.213 464 L C 3.175 180.045 176.870 0.001 0.000 1.079 464 L CA 2.361 57.193 54.840 -0.014 0.000 0.758 464 L CB -0.190 41.840 42.059 -0.047 0.000 0.891 464 L HN 0.474 nan 8.230 nan 0.000 0.433 465 R N -1.453 119.036 120.500 -0.018 0.000 2.073 465 R HA -0.099 4.241 4.340 0.000 0.000 0.229 465 R C 1.873 178.184 176.300 0.017 0.000 1.120 465 R CA 1.634 57.729 56.100 -0.009 0.000 0.967 465 R CB -1.035 29.248 30.300 -0.028 0.000 0.862 465 R HN 0.209 nan 8.270 nan 0.000 0.436 466 V N 2.006 121.935 119.914 0.025 0.000 2.295 466 V HA -0.235 3.885 4.120 0.000 0.000 0.246 466 V C 2.818 178.954 176.094 0.069 0.000 1.049 466 V CA 1.900 64.228 62.300 0.047 0.000 1.024 466 V CB -0.966 30.896 31.823 0.064 0.000 0.648 466 V HN 0.586 nan 8.190 nan 0.000 0.447 467 A N 0.187 123.056 122.820 0.082 0.000 1.852 467 A HA -0.260 4.060 4.320 0.000 0.000 0.217 467 A C 2.414 180.054 177.584 0.093 0.000 1.215 467 A CA 2.710 54.803 52.037 0.095 0.000 0.641 467 A CB -1.158 17.900 19.000 0.097 0.000 0.838 467 A HN 0.311 nan 8.150 nan 0.000 0.450 468 V N 0.043 120.006 119.914 0.081 0.000 2.380 468 V HA -0.313 3.807 4.120 0.000 0.000 0.251 468 V C 2.571 178.740 176.094 0.124 0.000 1.063 468 V CA 2.631 64.989 62.300 0.097 0.000 1.055 468 V CB -0.758 31.109 31.823 0.073 0.000 0.657 468 V HN 0.803 nan 8.190 nan 0.000 0.455 469 E N -0.210 120.050 120.200 0.100 0.000 2.106 469 E HA -0.175 4.175 4.350 0.000 0.000 0.192 469 E C 2.229 178.924 176.600 0.159 0.000 0.984 469 E CA 1.188 57.662 56.400 0.122 0.000 0.806 469 E CB -0.248 29.494 29.700 0.070 0.000 0.750 469 E HN 0.586 nan 8.360 nan 0.000 0.458 470 A N 0.977 123.869 122.820 0.120 0.000 1.877 470 A HA -0.159 4.161 4.320 0.000 0.000 0.216 470 A C 2.192 179.849 177.584 0.121 0.000 1.186 470 A CA 1.274 53.379 52.037 0.114 0.000 0.620 470 A CB -0.779 18.280 19.000 0.098 0.000 0.822 470 A HN 0.316 nan 8.150 nan 0.000 0.443 471 L N -2.099 119.197 121.223 0.121 0.000 2.079 471 L HA -0.234 4.106 4.340 0.000 0.000 0.210 471 L C 2.599 179.527 176.870 0.095 0.000 1.081 471 L CA 1.914 56.816 54.840 0.105 0.000 0.752 471 L CB -0.717 41.406 42.059 0.105 0.000 0.896 471 L HN 0.598 nan 8.230 nan 0.000 0.433 472 Y N 1.019 121.343 120.300 0.040 0.000 2.145 472 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 472 Y C 2.398 178.302 175.900 0.007 0.000 1.145 472 Y CA 1.792 59.906 58.100 0.023 0.000 1.148 472 Y CB -0.166 38.310 38.460 0.027 0.000 0.981 472 Y HN 0.192 nan 8.280 nan 0.000 0.507 473 D N -0.093 120.341 120.400 0.057 0.000 2.178 473 D HA -0.150 4.490 4.640 0.000 0.000 0.202 473 D C 2.209 178.451 176.300 -0.096 0.000 0.974 473 D CA 1.204 55.196 54.000 -0.013 0.000 0.841 473 D CB -0.301 40.556 40.800 0.094 0.000 0.953 473 D HN 0.504 nan 8.370 nan 0.000 0.478 474 A N 1.295 124.100 122.820 -0.025 0.000 1.845 474 A HA -0.062 4.258 4.320 0.000 0.000 0.215 474 A C 2.296 179.791 177.584 -0.149 0.000 1.195 474 A CA 2.120 54.160 52.037 0.004 0.000 0.616 474 A CB -0.747 18.302 19.000 0.083 0.000 0.832 474 A HN 0.223 nan 8.150 nan 0.000 0.443 475 A N -0.872 121.841 122.820 -0.178 0.000 2.172 475 A HA -0.081 4.239 4.320 0.000 0.000 0.216 475 A C 1.569 178.962 177.584 -0.318 0.000 1.154 475 A CA 1.770 53.678 52.037 -0.215 0.000 0.701 475 A CB -0.627 18.258 19.000 -0.192 0.000 0.789 475 A HN 0.538 nan 8.150 nan 0.000 0.465 476 D N -1.124 119.032 120.400 -0.407 0.000 2.317 476 D HA -0.029 4.611 4.640 0.000 0.000 0.211 476 D C 1.004 177.081 176.300 -0.371 0.000 0.966 476 D CA 0.964 54.723 54.000 -0.401 0.000 0.876 476 D CB 0.215 40.777 40.800 -0.397 0.000 0.927 476 D HN 0.329 nan 8.370 nan 0.000 0.519 477 D N -1.143 118.946 120.400 -0.520 0.000 2.403 477 D HA 0.004 4.644 4.640 0.000 0.000 0.280 477 D C -0.411 175.539 176.300 -0.583 0.000 1.091 477 D CA 0.097 53.652 54.000 -0.741 0.000 0.884 477 D CB 0.448 40.342 40.800 -1.511 0.000 1.427 477 D HN 0.043 nan 8.370 nan 0.000 0.504 478 D N 0.462 120.623 120.400 -0.399 0.000 2.428 478 D HA 0.059 4.700 4.640 0.000 0.000 0.221 478 D C 1.241 177.497 176.300 -0.072 0.000 1.123 478 D CA -0.112 53.846 54.000 -0.071 0.000 0.869 478 D CB 1.036 41.913 40.800 0.127 0.000 1.032 478 D HN -0.150 nan 8.370 nan 0.000 0.506 479 S N 2.607 118.274 115.700 -0.056 0.000 2.537 479 S HA -0.123 4.347 4.470 0.000 0.000 0.240 479 S C 1.507 176.092 174.600 -0.024 0.000 0.981 479 S CA 0.680 58.851 58.200 -0.048 0.000 0.948 479 S CB -0.111 63.067 63.200 -0.036 0.000 0.759 479 S HN 0.424 nan 8.310 nan 0.000 0.531 480 A N 0.066 122.884 122.820 -0.002 0.000 2.348 480 A HA 0.375 4.695 4.320 0.000 0.000 0.224 480 A C 1.876 179.466 177.584 0.009 0.000 1.227 480 A CA 0.454 52.497 52.037 0.009 0.000 0.885 480 A CB -0.270 18.746 19.000 0.027 0.000 0.933 480 A HN 0.522 nan 8.150 nan 0.000 0.506 481 T N -0.565 113.988 114.554 -0.002 0.000 3.004 481 T HA 0.408 4.759 4.350 0.000 0.000 0.243 481 T C 1.034 175.722 174.700 -0.019 0.000 1.020 481 T CA 0.890 62.990 62.100 0.001 0.000 1.145 481 T CB -0.134 68.742 68.868 0.013 0.000 0.876 481 T HN 1.476 nan 8.240 nan 0.000 0.449 482 G N 1.332 110.104 108.800 -0.047 0.000 3.450 482 G HA2 0.174 4.134 3.960 0.000 0.000 0.668 482 G HA3 0.174 4.134 3.960 0.000 0.000 0.668 482 G C 0.183 175.053 174.900 -0.051 0.000 0.941 482 G CA -0.479 44.589 45.100 -0.053 0.000 0.766 482 G HN 0.624 nan 8.290 nan 0.000 0.451 483 G N 2.540 111.298 108.800 -0.070 0.000 2.494 483 G HA2 0.792 4.752 3.960 0.000 0.000 0.270 483 G HA3 0.792 4.752 3.960 0.000 0.000 0.270 483 G C -2.009 172.884 174.900 -0.013 0.000 1.423 483 G CA -0.626 44.456 45.100 -0.029 0.000 1.055 483 G HN 0.700 nan 8.290 nan 0.000 0.536 484 P HA 0.212 nan 4.420 nan 0.000 0.276 484 P C -1.087 176.073 177.300 -0.233 0.000 1.235 484 P CA -0.189 62.836 63.100 -0.125 0.000 0.772 484 P CB 1.096 32.828 31.700 0.052 0.000 0.871 485 D N 2.888 123.036 120.400 -0.419 0.000 2.456 485 D HA 0.126 4.766 4.640 0.000 0.000 0.219 485 D C 1.046 177.114 176.300 -0.387 0.000 1.126 485 D CA -0.142 53.672 54.000 -0.309 0.000 0.890 485 D CB 0.288 40.951 40.800 -0.229 0.000 1.025 485 D HN 0.180 nan 8.370 nan 0.000 0.511 486 L N 2.643 123.740 121.223 -0.210 0.000 2.027 486 L HA -0.119 4.221 4.340 0.000 0.000 0.206 486 L C 2.363 179.204 176.870 -0.049 0.000 1.074 486 L CA 0.514 55.303 54.840 -0.084 0.000 0.745 486 L CB -0.495 41.575 42.059 0.018 0.000 0.898 486 L HN 0.280 nan 8.230 nan 0.000 0.433 487 V N -0.098 119.786 119.914 -0.049 0.000 2.527 487 V HA -0.307 3.813 4.120 0.000 0.000 0.255 487 V C 2.454 178.529 176.094 -0.032 0.000 1.081 487 V CA 1.979 64.262 62.300 -0.029 0.000 1.092 487 V CB -0.748 31.058 31.823 -0.029 0.000 0.673 487 V HN 0.444 nan 8.190 nan 0.000 0.470 488 R N -1.058 119.403 120.500 -0.065 0.000 2.344 488 R HA 0.304 4.644 4.340 0.000 0.000 0.209 488 R C 1.353 177.625 176.300 -0.047 0.000 0.886 488 R CA 0.664 56.732 56.100 -0.054 0.000 1.040 488 R CB 0.922 31.181 30.300 -0.068 0.000 1.114 488 R HN 0.536 nan 8.270 nan 0.000 0.547 489 G N 1.961 110.709 108.800 -0.087 0.000 2.256 489 G HA2 -0.192 3.768 3.960 0.000 0.000 0.272 489 G HA3 -0.192 3.768 3.960 0.000 0.000 0.272 489 G C -0.290 174.587 174.900 -0.038 0.000 1.076 489 G CA 0.013 45.129 45.100 0.026 0.000 0.882 489 G HN 0.135 nan 8.290 nan 0.000 0.497 490 I N -0.287 120.041 120.570 -0.404 0.000 2.433 490 I HA 0.724 4.894 4.170 0.000 0.000 0.292 490 I C -0.092 175.674 176.117 -0.585 0.000 1.001 490 I CA -1.056 60.083 61.300 -0.269 0.000 1.119 490 I CB 1.293 39.199 38.000 -0.157 0.000 1.289 490 I HN 0.035 nan 8.210 nan 0.000 0.438 491 F N 5.061 125.017 119.950 0.011 0.000 2.599 491 F HA 0.512 5.039 4.527 0.000 0.000 0.311 491 F C -2.223 173.585 175.800 0.014 0.000 1.076 491 F CA -2.158 55.852 58.000 0.017 0.000 0.937 491 F CB 1.566 40.574 39.000 0.013 0.000 1.282 491 F HN 0.223 nan 8.300 nan 0.000 0.460 492 P HA 0.075 nan 4.420 nan 0.000 0.265 492 P C -0.302 177.059 177.300 0.103 0.000 1.187 492 P CA -0.043 63.128 63.100 0.118 0.000 0.766 492 P CB 0.366 32.137 31.700 0.118 0.000 0.820 493 T N -0.247 114.341 114.554 0.056 0.000 2.902 493 T HA 0.772 5.123 4.350 0.000 0.000 0.280 493 T C -0.270 174.449 174.700 0.032 0.000 0.992 493 T CA -0.608 61.513 62.100 0.033 0.000 1.015 493 T CB 1.264 70.129 68.868 -0.005 0.000 1.044 493 T HN 0.487 nan 8.240 nan 0.000 0.520 494 A N 0.636 123.471 122.820 0.026 0.000 2.602 494 A HA 0.775 5.095 4.320 0.000 0.000 0.290 494 A C -1.321 176.283 177.584 0.032 0.000 1.114 494 A CA -0.822 51.236 52.037 0.036 0.000 0.683 494 A CB 1.610 20.638 19.000 0.046 0.000 1.281 494 A HN 0.973 nan 8.150 nan 0.000 0.416 495 V N 0.849 120.794 119.914 0.051 0.000 2.888 495 V HA 0.525 4.645 4.120 0.000 0.000 0.309 495 V C -0.940 175.201 176.094 0.079 0.000 1.114 495 V CA -0.276 62.056 62.300 0.054 0.000 0.940 495 V CB 1.888 33.747 31.823 0.060 0.000 1.021 495 V HN 0.741 nan 8.190 nan 0.000 0.426 496 I N 5.008 125.620 120.570 0.071 0.000 2.509 496 I HA 0.574 4.744 4.170 0.000 0.000 0.293 496 I C -0.975 175.190 176.117 0.080 0.000 1.020 496 I CA -0.635 60.733 61.300 0.112 0.000 1.088 496 I CB 2.074 40.140 38.000 0.111 0.000 1.267 496 I HN 0.414 nan 8.210 nan 0.000 0.430 497 I N 5.120 125.754 120.570 0.107 0.000 2.478 497 I HA 0.411 4.581 4.170 0.000 0.000 0.287 497 I C -1.183 174.922 176.117 -0.020 0.000 1.042 497 I CA -0.556 60.766 61.300 0.036 0.000 1.067 497 I CB 1.858 39.916 38.000 0.096 0.000 1.233 497 I HN 0.539 nan 8.210 nan 0.000 0.431 498 D N 4.911 125.187 120.400 -0.206 0.000 2.781 498 D HA 0.373 5.013 4.640 0.000 0.000 0.295 498 D C 0.754 176.505 176.300 -0.914 0.000 1.143 498 D CA -0.618 53.093 54.000 -0.482 0.000 1.076 498 D CB 1.344 42.038 40.800 -0.176 0.000 1.444 498 D HN 0.395 nan 8.370 nan 0.000 0.567 499 A N -0.246 121.965 122.820 -1.014 0.000 2.084 499 A HA -0.201 4.119 4.320 0.000 0.000 0.221 499 A C 1.333 178.777 177.584 -0.234 0.000 1.161 499 A CA 1.889 53.521 52.037 -0.675 0.000 0.653 499 A CB -0.683 18.172 19.000 -0.241 0.000 0.802 499 A HN 0.516 nan 8.150 nan 0.000 0.457 500 D N -1.364 118.895 120.400 -0.235 0.000 2.289 500 D HA 0.336 4.976 4.640 0.000 0.000 0.207 500 D C 1.192 177.349 176.300 -0.240 0.000 0.966 500 D CA 1.423 55.330 54.000 -0.155 0.000 0.868 500 D CB 0.366 41.097 40.800 -0.114 0.000 0.943 500 D HN 0.609 nan 8.370 nan 0.000 0.514 501 G N -0.250 108.327 108.800 -0.372 0.000 2.315 501 G HA2 0.333 4.293 3.960 0.000 0.000 0.296 501 G HA3 0.333 4.293 3.960 0.000 0.000 0.296 501 G C -1.550 173.158 174.900 -0.320 0.000 1.289 501 G CA -0.311 44.463 45.100 -0.542 0.000 0.996 501 G HN 0.295 nan 8.290 nan 0.000 0.487 502 A N -0.984 121.682 122.820 -0.256 0.000 2.304 502 A HA 0.869 5.189 4.320 0.000 0.000 0.323 502 A C -0.469 177.072 177.584 -0.072 0.000 1.195 502 A CA -0.490 51.481 52.037 -0.110 0.000 0.826 502 A CB 1.794 20.758 19.000 -0.060 0.000 1.184 502 A HN 1.824 nan 8.150 nan 0.000 0.496 503 V N 2.437 122.330 119.914 -0.035 0.000 2.841 503 V HA 0.269 4.389 4.120 0.000 0.000 0.310 503 V C -0.993 175.099 176.094 -0.003 0.000 1.090 503 V CA -0.868 61.417 62.300 -0.024 0.000 0.930 503 V CB 2.261 34.065 31.823 -0.032 0.000 1.014 503 V HN 0.956 nan 8.190 nan 0.000 0.425 504 D N 2.760 123.158 120.400 -0.003 0.000 2.371 504 D HA 0.169 4.809 4.640 0.000 0.000 0.256 504 D C -0.064 176.234 176.300 -0.002 0.000 1.193 504 D CA 0.235 54.236 54.000 0.002 0.000 0.881 504 D CB 1.738 42.539 40.800 0.001 0.000 1.143 504 D HN 0.228 nan 8.370 nan 0.000 0.473 505 V N 5.939 125.854 119.914 0.002 0.000 2.485 505 V HA 0.056 4.176 4.120 0.000 0.000 0.287 505 V C -1.766 174.319 176.094 -0.014 0.000 1.022 505 V CA -1.080 61.217 62.300 -0.006 0.000 1.067 505 V CB 0.394 32.217 31.823 -0.000 0.000 0.967 505 V HN 0.408 nan 8.190 nan 0.000 0.479 506 P HA 0.130 nan 4.420 nan 0.000 0.271 506 P C 0.806 178.077 177.300 -0.048 0.000 1.216 506 P CA -0.359 62.723 63.100 -0.031 0.000 0.776 506 P CB 0.519 32.197 31.700 -0.037 0.000 0.881 507 E N 0.683 120.856 120.200 -0.047 0.000 2.204 507 E HA -0.181 4.169 4.350 0.000 0.000 0.195 507 E C 1.153 177.643 176.600 -0.183 0.000 0.990 507 E CA 1.360 57.712 56.400 -0.080 0.000 0.821 507 E CB -0.694 28.992 29.700 -0.023 0.000 0.750 507 E HN 0.268 nan 8.360 nan 0.000 0.477 508 S N 1.329 116.944 115.700 -0.142 0.000 2.369 508 S HA -0.276 4.194 4.470 0.000 0.000 0.225 508 S C 1.989 176.485 174.600 -0.173 0.000 1.043 508 S CA 1.683 59.787 58.200 -0.159 0.000 1.074 508 S CB -0.436 62.705 63.200 -0.098 0.000 0.962 508 S HN 0.302 nan 8.310 nan 0.000 0.433 509 R N 0.712 121.138 120.500 -0.123 0.000 2.120 509 R HA 0.027 4.367 4.340 0.000 0.000 0.234 509 R C 2.168 178.395 176.300 -0.123 0.000 1.123 509 R CA 1.125 57.160 56.100 -0.107 0.000 0.975 509 R CB -0.339 29.915 30.300 -0.076 0.000 0.866 509 R HN 0.450 nan 8.270 nan 0.000 0.446 510 I N -0.054 120.433 120.570 -0.138 0.000 2.193 510 I HA -0.190 3.981 4.170 0.000 0.000 0.240 510 I C 2.515 178.484 176.117 -0.246 0.000 1.084 510 I CA 1.174 62.400 61.300 -0.124 0.000 1.365 510 I CB -0.457 37.509 38.000 -0.056 0.000 1.064 510 I HN 0.215 nan 8.210 nan 0.000 0.410 511 A N 0.429 122.915 122.820 -0.558 0.000 1.908 511 A HA -0.277 4.043 4.320 0.000 0.000 0.218 511 A C 2.336 179.649 177.584 -0.452 0.000 1.181 511 A CA 2.029 53.416 52.037 -1.082 0.000 0.627 511 A CB -0.721 17.402 19.000 -1.462 0.000 0.818 511 A HN 0.532 nan 8.150 nan 0.000 0.445 512 E N -0.002 120.025 120.200 -0.289 0.000 2.005 512 E HA -0.208 4.142 4.350 0.000 0.000 0.198 512 E C 2.017 178.551 176.600 -0.110 0.000 1.010 512 E CA 1.434 57.739 56.400 -0.158 0.000 0.825 512 E CB -0.356 29.268 29.700 -0.127 0.000 0.769 512 E HN 0.567 nan 8.360 nan 0.000 0.456 513 L N 0.597 121.761 121.223 -0.099 0.000 2.103 513 L HA -0.292 4.048 4.340 0.000 0.000 0.215 513 L C 2.732 179.574 176.870 -0.047 0.000 1.080 513 L CA 1.424 56.225 54.840 -0.064 0.000 0.764 513 L CB -0.533 41.496 42.059 -0.051 0.000 0.890 513 L HN 0.308 nan 8.230 nan 0.000 0.435 514 A N -0.168 122.637 122.820 -0.025 0.000 1.858 514 A HA -0.222 4.098 4.320 0.000 0.000 0.216 514 A C 2.335 179.912 177.584 -0.011 0.000 1.190 514 A CA 1.590 53.650 52.037 0.038 0.000 0.617 514 A CB -0.515 18.621 19.000 0.226 0.000 0.827 514 A HN 0.333 nan 8.150 nan 0.000 0.443 515 R N -0.532 119.970 120.500 0.003 0.000 2.105 515 R HA -0.123 4.217 4.340 0.000 0.000 0.239 515 R C 2.477 178.746 176.300 -0.052 0.000 1.135 515 R CA 1.126 57.220 56.100 -0.010 0.000 0.967 515 R CB -0.608 29.691 30.300 -0.002 0.000 0.861 515 R HN 0.546 nan 8.270 nan 0.000 0.442 516 A N 2.083 124.867 122.820 -0.060 0.000 1.859 516 A HA -0.199 4.121 4.320 0.000 0.000 0.217 516 A C 2.147 179.674 177.584 -0.094 0.000 1.198 516 A CA 1.603 53.599 52.037 -0.067 0.000 0.629 516 A CB -0.541 18.422 19.000 -0.061 0.000 0.830 516 A HN 0.130 nan 8.150 nan 0.000 0.446 517 I N -0.146 120.347 120.570 -0.129 0.000 2.163 517 I HA -0.256 3.914 4.170 0.000 0.000 0.243 517 I C 2.473 178.414 176.117 -0.294 0.000 1.085 517 I CA 1.548 62.722 61.300 -0.209 0.000 1.347 517 I CB -1.468 36.364 38.000 -0.280 0.000 1.044 517 I HN 0.315 nan 8.210 nan 0.000 0.408 518 I N 1.019 121.411 120.570 -0.296 0.000 2.163 518 I HA -0.273 3.897 4.170 0.000 0.000 0.243 518 I C 2.620 178.656 176.117 -0.134 0.000 1.085 518 I CA 1.494 62.639 61.300 -0.259 0.000 1.347 518 I CB -0.442 37.477 38.000 -0.135 0.000 1.044 518 I HN 0.234 nan 8.210 nan 0.000 0.408 519 E N 0.630 120.774 120.200 -0.092 0.000 2.031 519 E HA -0.220 4.130 4.350 0.000 0.000 0.193 519 E C 2.352 178.920 176.600 -0.055 0.000 0.994 519 E CA 1.906 58.272 56.400 -0.057 0.000 0.800 519 E CB -0.163 29.511 29.700 -0.043 0.000 0.752 519 E HN 0.554 nan 8.360 nan 0.000 0.447 520 S N 0.855 116.516 115.700 -0.066 0.000 2.382 520 S HA -0.142 4.328 4.470 0.000 0.000 0.228 520 S C 1.940 176.513 174.600 -0.045 0.000 1.027 520 S CA 0.803 58.973 58.200 -0.051 0.000 0.991 520 S CB -0.205 62.964 63.200 -0.051 0.000 0.823 520 S HN 0.131 nan 8.310 nan 0.000 0.469 521 R N 0.864 121.323 120.500 -0.067 0.000 2.153 521 R HA 0.216 4.556 4.340 0.000 0.000 0.218 521 R C 1.475 177.766 176.300 -0.015 0.000 1.072 521 R CA 0.461 56.539 56.100 -0.037 0.000 0.990 521 R CB -0.311 29.960 30.300 -0.047 0.000 0.889 521 R HN 0.417 nan 8.270 nan 0.000 0.452 522 S N 0.000 115.683 115.700 -0.028 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 522 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517