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 2fhg_1_L 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 0.000 174.736 174.700 0.060 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.899 68.868 0.052 0.000 0.612 302 T N 3.200 117.792 114.554 0.064 0.000 3.237 302 T HA 0.525 4.875 4.350 0.000 0.000 0.319 302 T C -0.966 173.780 174.700 0.077 0.000 1.037 302 T CA -0.670 61.475 62.100 0.075 0.000 1.048 302 T CB 0.716 69.635 68.868 0.084 0.000 1.081 302 T HN 0.451 nan 8.240 nan 0.000 0.455 303 I N 2.944 123.563 120.570 0.081 0.000 2.493 303 I HA 0.758 4.928 4.170 0.000 0.000 0.298 303 I C -0.289 175.883 176.117 0.091 0.000 0.998 303 I CA -1.140 60.213 61.300 0.088 0.000 1.137 303 I CB 1.750 39.807 38.000 0.095 0.000 1.310 303 I HN 0.388 nan 8.210 nan 0.000 0.445 304 V N 4.276 124.250 119.914 0.100 0.000 2.888 304 V HA 0.879 4.999 4.120 0.000 0.000 0.309 304 V C -0.997 175.170 176.094 0.122 0.000 1.114 304 V CA -0.319 62.046 62.300 0.108 0.000 0.940 304 V CB 2.048 33.941 31.823 0.117 0.000 1.021 304 V HN 0.963 nan 8.190 nan 0.000 0.426 305 A N 6.383 129.280 122.820 0.128 0.000 2.365 305 A HA 0.945 5.265 4.320 0.000 0.000 0.318 305 A C -1.515 176.169 177.584 0.166 0.000 1.091 305 A CA -0.631 51.494 52.037 0.146 0.000 0.763 305 A CB 1.638 20.724 19.000 0.143 0.000 1.248 305 A HN 0.895 nan 8.150 nan 0.000 0.442 306 L N 1.136 122.477 121.223 0.196 0.000 2.381 306 L HA 0.562 4.902 4.340 0.000 0.000 0.268 306 L C -0.251 176.780 176.870 0.268 0.000 0.997 306 L CA -0.610 54.376 54.840 0.242 0.000 0.818 306 L CB 2.445 44.671 42.059 0.279 0.000 1.310 306 L HN 0.797 nan 8.230 nan 0.000 0.416 307 K N 2.730 123.298 120.400 0.281 0.000 2.307 307 K HA 0.476 4.797 4.320 0.000 0.000 0.263 307 K C -1.517 175.268 176.600 0.309 0.000 0.973 307 K CA -0.486 55.928 56.287 0.212 0.000 0.846 307 K CB 1.189 33.782 32.500 0.155 0.000 1.100 307 K HN 0.434 nan 8.250 nan 0.000 0.438 308 Y N 2.055 122.443 120.300 0.146 0.000 2.633 308 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 308 Y C -2.058 173.887 175.900 0.074 0.000 1.045 308 Y CA -2.558 55.595 58.100 0.088 0.000 1.098 308 Y CB 0.547 39.045 38.460 0.063 0.000 1.296 308 Y HN 0.403 nan 8.280 nan 0.000 0.494 309 P HA -0.226 nan 4.420 nan 0.000 0.217 309 P C 1.496 178.791 177.300 -0.008 0.000 1.162 309 P CA 2.956 66.104 63.100 0.079 0.000 0.901 309 P CB -0.427 31.357 31.700 0.140 0.000 0.793 310 G N -1.021 107.812 108.800 0.055 0.000 2.421 310 G HA2 0.123 4.083 3.960 0.000 0.000 0.216 310 G HA3 0.123 4.083 3.960 0.000 0.000 0.216 310 G C 0.974 175.765 174.900 -0.182 0.000 1.171 310 G CA 1.338 46.456 45.100 0.031 0.000 0.775 310 G HN 0.657 nan 8.290 nan 0.000 0.543 311 G N -1.604 106.657 108.800 -0.899 0.000 2.704 311 G HA2 0.493 4.453 3.960 0.000 0.000 0.118 311 G HA3 0.493 4.453 3.960 0.000 0.000 0.118 311 G C -1.320 173.183 174.900 -0.662 0.000 1.197 311 G CA 0.363 45.221 45.100 -0.404 0.000 1.152 311 G HN 1.029 nan 8.290 nan 0.000 0.571 312 V N -1.822 117.996 119.914 -0.160 0.000 2.914 312 V HA 0.892 5.012 4.120 0.000 0.000 0.314 312 V C -0.679 175.582 176.094 0.278 0.000 1.084 312 V CA -1.016 61.326 62.300 0.070 0.000 0.963 312 V CB 1.334 33.218 31.823 0.101 0.000 1.025 312 V HN 1.234 nan 8.190 nan 0.000 0.432 313 V N 4.764 124.872 119.914 0.323 0.000 2.680 313 V HA 0.839 4.959 4.120 0.000 0.000 0.309 313 V C -0.551 175.655 176.094 0.186 0.000 1.052 313 V CA -0.623 61.827 62.300 0.250 0.000 0.908 313 V CB 1.881 33.840 31.823 0.227 0.000 1.001 313 V HN 1.177 nan 8.190 nan 0.000 0.431 314 M N 6.254 125.943 119.600 0.148 0.000 2.386 314 M HA 0.880 5.360 4.480 0.000 0.000 0.293 314 M C -1.301 175.060 176.300 0.103 0.000 1.120 314 M CA -0.291 55.087 55.300 0.130 0.000 0.909 314 M CB 1.953 34.633 32.600 0.133 0.000 1.661 314 M HN 0.927 nan 8.290 nan 0.000 0.452 315 A N 2.954 125.833 122.820 0.098 0.000 2.520 315 A HA 0.922 5.242 4.320 0.000 0.000 0.298 315 A C -0.965 176.668 177.584 0.082 0.000 1.051 315 A CA -0.340 51.746 52.037 0.081 0.000 0.690 315 A CB 1.778 20.827 19.000 0.082 0.000 1.281 315 A HN 1.049 nan 8.150 nan 0.000 0.402 316 G N 0.972 109.812 108.800 0.066 0.000 2.667 316 G HA2 0.564 4.524 3.960 0.000 0.000 0.298 316 G HA3 0.564 4.524 3.960 0.000 0.000 0.298 316 G C -0.637 174.295 174.900 0.053 0.000 1.377 316 G CA -0.073 45.066 45.100 0.065 0.000 0.964 316 G HN 1.056 nan 8.290 nan 0.000 0.493 317 D N -0.651 119.782 120.400 0.055 0.000 2.273 317 D HA 0.179 4.820 4.640 0.000 0.000 0.247 317 D C 0.996 177.312 176.300 0.027 0.000 1.313 317 D CA -0.219 53.807 54.000 0.044 0.000 0.974 317 D CB 0.574 41.395 40.800 0.036 0.000 1.157 317 D HN 0.453 nan 8.370 nan 0.000 0.533 318 R N -1.524 118.985 120.500 0.014 0.000 2.566 318 R HA 0.233 4.573 4.340 0.000 0.000 0.388 318 R C 0.180 176.480 176.300 0.000 0.000 0.989 318 R CA -0.698 55.405 56.100 0.005 0.000 1.164 318 R CB -0.307 29.992 30.300 -0.002 0.000 1.459 318 R HN 0.301 nan 8.270 nan 0.000 0.553 319 R N 1.849 122.349 120.500 -0.001 0.000 2.694 319 R HA 0.164 4.504 4.340 0.000 0.000 0.268 319 R C -0.654 175.648 176.300 0.004 0.000 1.061 319 R CA 0.437 56.534 56.100 -0.005 0.000 1.133 319 R CB 0.750 31.044 30.300 -0.010 0.000 1.020 319 R HN 0.107 nan 8.270 nan 0.000 0.475 320 S N 1.805 117.506 115.700 0.001 0.000 2.776 320 S HA 0.265 4.735 4.470 0.000 0.000 0.284 320 S C -1.282 173.319 174.600 0.001 0.000 1.160 320 S CA -0.601 57.602 58.200 0.006 0.000 1.051 320 S CB 1.209 64.414 63.200 0.008 0.000 1.037 320 S HN 0.698 nan 8.310 nan 0.000 0.485 321 T N 3.255 117.812 114.554 0.004 0.000 2.859 321 T HA 0.538 4.888 4.350 0.000 0.000 0.281 321 T C -0.950 173.752 174.700 0.002 0.000 1.005 321 T CA -0.349 61.752 62.100 0.001 0.000 1.025 321 T CB 1.334 70.203 68.868 0.002 0.000 0.977 321 T HN 0.738 nan 8.240 nan 0.000 0.458 322 Q N 3.712 123.512 119.800 -0.000 0.000 2.533 322 Q HA 0.505 4.845 4.340 0.000 0.000 0.251 322 Q C 0.332 176.332 176.000 -0.001 0.000 0.966 322 Q CA 0.008 55.810 55.803 -0.000 0.000 0.714 322 Q CB 0.480 29.217 28.738 -0.002 0.000 1.284 322 Q HN 1.199 nan 8.270 nan 0.000 0.478 323 G N 4.024 112.824 108.800 0.000 0.000 2.509 323 G HA2 -0.359 3.602 3.960 0.000 0.000 0.259 323 G HA3 -0.359 3.602 3.960 0.000 0.000 0.259 323 G C -0.161 174.739 174.900 -0.000 0.000 1.169 323 G CA 0.094 45.194 45.100 0.000 0.000 0.953 323 G HN 0.901 nan 8.290 nan 0.000 0.563 324 N N -0.212 118.487 118.700 -0.002 0.000 2.538 324 N HA 0.465 5.205 4.740 0.000 0.000 0.291 324 N C 0.254 175.760 175.510 -0.007 0.000 1.323 324 N CA -0.113 52.935 53.050 -0.004 0.000 0.934 324 N CB 0.586 39.071 38.487 -0.004 0.000 1.255 324 N HN 0.680 nan 8.380 nan 0.000 0.509 325 M N 1.619 121.216 119.600 -0.006 0.000 2.204 325 M HA 0.363 4.843 4.480 0.000 0.000 0.293 325 M C -1.505 174.790 176.300 -0.008 0.000 0.994 325 M CA -0.731 54.565 55.300 -0.008 0.000 0.925 325 M CB 1.625 34.221 32.600 -0.006 0.000 1.577 325 M HN -0.012 nan 8.290 nan 0.000 0.439 326 I N 3.779 124.342 120.570 -0.011 0.000 2.752 326 I HA -0.011 4.159 4.170 0.000 0.000 0.287 326 I C 1.022 177.134 176.117 -0.009 0.000 1.188 326 I CA 0.944 62.237 61.300 -0.012 0.000 1.427 326 I CB 1.187 39.177 38.000 -0.016 0.000 1.365 326 I HN 0.838 nan 8.210 nan 0.000 0.585 327 S N 2.100 117.796 115.700 -0.007 0.000 2.893 327 S HA 0.576 5.046 4.470 0.000 0.000 0.258 327 S C 0.134 174.731 174.600 -0.004 0.000 1.034 327 S CA 0.024 58.221 58.200 -0.005 0.000 1.167 327 S CB 0.235 63.434 63.200 -0.003 0.000 1.137 327 S HN 0.965 nan 8.310 nan 0.000 0.650 328 G N 1.514 110.311 108.800 -0.006 0.000 2.655 328 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 328 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 328 G C -0.603 174.291 174.900 -0.011 0.000 1.485 328 G CA -1.000 44.097 45.100 -0.005 0.000 0.869 328 G HN 0.231 nan 8.290 nan 0.000 0.540 329 R N -0.043 120.448 120.500 -0.014 0.000 2.504 329 R HA 0.280 4.620 4.340 0.000 0.000 0.396 329 R C -0.505 175.779 176.300 -0.026 0.000 0.896 329 R CA 0.031 56.116 56.100 -0.025 0.000 1.152 329 R CB 0.724 31.003 30.300 -0.035 0.000 1.681 329 R HN 0.481 nan 8.270 nan 0.000 0.537 330 D N 0.174 120.566 120.400 -0.014 0.000 2.615 330 D HA 0.043 4.683 4.640 0.000 0.000 0.274 330 D C -0.093 176.204 176.300 -0.004 0.000 1.512 330 D CA -0.234 53.760 54.000 -0.010 0.000 0.803 330 D CB 0.185 40.980 40.800 -0.008 0.000 1.182 330 D HN -0.073 nan 8.370 nan 0.000 0.473 331 V N 1.805 121.719 119.914 0.000 0.000 2.521 331 V HA 0.152 4.272 4.120 0.000 0.000 0.286 331 V C 1.005 177.090 176.094 -0.015 0.000 1.034 331 V CA -0.329 61.976 62.300 0.009 0.000 1.045 331 V CB 0.681 32.519 31.823 0.025 0.000 0.974 331 V HN 0.049 nan 8.190 nan 0.000 0.480 332 R N 4.565 125.037 120.500 -0.046 0.000 2.291 332 R HA 0.186 4.526 4.340 0.000 0.000 0.333 332 R C 0.551 176.739 176.300 -0.186 0.000 1.082 332 R CA -0.034 55.957 56.100 -0.182 0.000 0.948 332 R CB 0.467 30.562 30.300 -0.342 0.000 1.009 332 R HN 0.688 nan 8.270 nan 0.000 0.460 333 K N 0.754 121.087 120.400 -0.112 0.000 2.354 333 K HA 0.137 4.457 4.320 0.000 0.000 0.194 333 K C 0.309 176.934 176.600 0.042 0.000 1.045 333 K CA 0.351 56.653 56.287 0.026 0.000 1.026 333 K CB 0.871 33.406 32.500 0.057 0.000 0.866 333 K HN 0.163 nan 8.250 nan 0.000 0.530 334 V N 1.649 121.486 119.914 -0.128 0.000 2.495 334 V HA 0.340 4.460 4.120 0.000 0.000 0.298 334 V C -1.121 174.853 176.094 -0.201 0.000 1.031 334 V CA -0.876 61.407 62.300 -0.029 0.000 0.871 334 V CB 0.876 32.704 31.823 0.008 0.000 0.988 334 V HN 0.023 nan 8.190 nan 0.000 0.432 335 Y N 3.235 123.576 120.300 0.068 0.000 2.512 335 Y HA 0.602 5.152 4.550 0.000 0.000 0.348 335 Y C 0.133 176.065 175.900 0.053 0.000 0.990 335 Y CA -0.938 57.196 58.100 0.057 0.000 1.033 335 Y CB 1.867 40.364 38.460 0.061 0.000 1.259 335 Y HN 0.445 nan 8.280 nan 0.000 0.461 336 I N 2.643 123.325 120.570 0.186 0.000 2.396 336 I HA 0.092 4.262 4.170 0.000 0.000 0.289 336 I C 0.531 176.704 176.117 0.093 0.000 1.056 336 I CA 0.208 61.574 61.300 0.110 0.000 1.365 336 I CB 1.149 39.182 38.000 0.055 0.000 1.407 336 I HN 0.826 nan 8.210 nan 0.000 0.509 337 T N 3.510 118.097 114.554 0.055 0.000 2.852 337 T HA -0.007 4.343 4.350 0.000 0.000 0.256 337 T C 0.299 174.951 174.700 -0.080 0.000 1.038 337 T CA 0.634 62.708 62.100 -0.044 0.000 1.141 337 T CB -0.082 68.700 68.868 -0.143 0.000 0.869 337 T HN 0.829 nan 8.240 nan 0.000 0.439 338 D N -0.473 119.900 120.400 -0.046 0.000 2.825 338 D HA 0.152 4.792 4.640 0.000 0.000 0.327 338 D C -0.147 176.132 176.300 -0.035 0.000 1.277 338 D CA -0.596 53.383 54.000 -0.035 0.000 0.950 338 D CB 0.114 40.895 40.800 -0.032 0.000 1.438 338 D HN -0.229 nan 8.370 nan 0.000 0.526 339 D N -0.933 119.425 120.400 -0.069 0.000 2.191 339 D HA -0.192 4.448 4.640 0.000 0.000 0.195 339 D C 0.472 176.496 176.300 -0.460 0.000 1.003 339 D CA 1.756 55.595 54.000 -0.268 0.000 0.867 339 D CB 0.005 40.621 40.800 -0.306 0.000 0.926 339 D HN 0.418 nan 8.370 nan 0.000 0.450 340 Y N -0.667 119.659 120.300 0.044 0.000 2.682 340 Y HA 0.226 4.776 4.550 0.000 0.000 0.251 340 Y C -0.005 175.970 175.900 0.125 0.000 1.172 340 Y CA -0.239 57.909 58.100 0.079 0.000 1.186 340 Y CB 1.020 39.542 38.460 0.102 0.000 1.216 340 Y HN -0.288 nan 8.280 nan 0.000 0.540 341 T N 0.670 115.341 114.554 0.194 0.000 2.928 341 T HA 0.799 5.149 4.350 0.000 0.000 0.296 341 T C -0.549 174.235 174.700 0.140 0.000 1.000 341 T CA -0.715 61.506 62.100 0.202 0.000 0.989 341 T CB 1.721 70.690 68.868 0.168 0.000 1.005 341 T HN 0.129 nan 8.240 nan 0.000 0.442 342 A N 1.965 124.888 122.820 0.171 0.000 2.374 342 A HA 0.909 5.229 4.320 0.000 0.000 0.317 342 A C -0.186 177.511 177.584 0.188 0.000 1.094 342 A CA -0.887 51.244 52.037 0.157 0.000 0.765 342 A CB 1.875 20.958 19.000 0.138 0.000 1.268 342 A HN 0.725 nan 8.150 nan 0.000 0.438 343 T N 0.736 115.410 114.554 0.200 0.000 2.879 343 T HA 0.636 4.987 4.350 0.000 0.000 0.290 343 T C -0.044 174.785 174.700 0.214 0.000 0.993 343 T CA 0.243 62.463 62.100 0.199 0.000 0.975 343 T CB 0.880 69.875 68.868 0.212 0.000 0.981 343 T HN 1.379 nan 8.240 nan 0.000 0.439 344 G N 3.442 112.346 108.800 0.174 0.000 2.400 344 G HA2 0.701 4.661 3.960 0.000 0.000 0.333 344 G HA3 0.701 4.661 3.960 0.000 0.000 0.333 344 G C -1.069 173.922 174.900 0.153 0.000 1.143 344 G CA -0.877 44.328 45.100 0.176 0.000 0.914 344 G HN 0.837 nan 8.290 nan 0.000 0.480 345 I N -0.375 120.297 120.570 0.170 0.000 2.534 345 I HA 0.747 4.917 4.170 0.000 0.000 0.288 345 I C 0.133 176.329 176.117 0.131 0.000 1.077 345 I CA -1.587 59.805 61.300 0.153 0.000 1.051 345 I CB 1.439 39.554 38.000 0.192 0.000 1.234 345 I HN 0.652 nan 8.210 nan 0.000 0.425 346 A N 3.517 126.403 122.820 0.110 0.000 2.282 346 A HA 1.055 5.375 4.320 0.000 0.000 0.324 346 A C 0.634 178.261 177.584 0.071 0.000 1.119 346 A CA -0.134 51.955 52.037 0.086 0.000 0.880 346 A CB 0.401 19.447 19.000 0.078 0.000 1.294 346 A HN 2.159 nan 8.150 nan 0.000 0.493 347 G N -1.018 107.813 108.800 0.052 0.000 2.584 347 G HA2 -0.015 3.945 3.960 0.000 0.000 0.229 347 G HA3 -0.015 3.945 3.960 0.000 0.000 0.229 347 G C 0.089 174.999 174.900 0.016 0.000 1.320 347 G CA -0.195 44.925 45.100 0.034 0.000 0.891 347 G HN 1.613 nan 8.290 nan 0.000 0.573 348 T N 1.498 116.049 114.554 -0.006 0.000 2.800 348 T HA 0.360 4.710 4.350 0.000 0.000 0.283 348 T C 1.843 176.524 174.700 -0.033 0.000 0.999 348 T CA 1.210 63.294 62.100 -0.026 0.000 1.176 348 T CB 0.890 69.728 68.868 -0.050 0.000 0.973 348 T HN 1.815 nan 8.240 nan 0.000 0.519 349 A N 3.949 126.760 122.820 -0.015 0.000 1.972 349 A HA 0.064 4.385 4.320 0.000 0.000 0.219 349 A C 2.550 180.117 177.584 -0.027 0.000 1.169 349 A CA 1.544 53.580 52.037 -0.002 0.000 0.635 349 A CB -0.885 18.122 19.000 0.012 0.000 0.810 349 A HN 0.951 nan 8.150 nan 0.000 0.446 350 A N -0.381 122.408 122.820 -0.051 0.000 1.883 350 A HA -0.041 4.279 4.320 0.000 0.000 0.217 350 A C 2.155 179.659 177.584 -0.134 0.000 1.186 350 A CA 1.994 53.986 52.037 -0.075 0.000 0.624 350 A CB -0.900 18.057 19.000 -0.072 0.000 0.822 350 A HN 0.542 nan 8.150 nan 0.000 0.444 351 V N -0.432 119.366 119.914 -0.193 0.000 2.719 351 V HA -0.075 4.045 4.120 0.000 0.000 0.252 351 V C 2.862 178.730 176.094 -0.377 0.000 1.065 351 V CA 1.289 63.360 62.300 -0.382 0.000 1.086 351 V CB -1.420 30.109 31.823 -0.491 0.000 0.700 351 V HN 0.596 nan 8.190 nan 0.000 0.467 352 A N 1.063 123.787 122.820 -0.160 0.000 1.841 352 A HA -0.183 4.137 4.320 0.000 0.000 0.216 352 A C 2.340 179.903 177.584 -0.036 0.000 1.199 352 A CA 2.507 54.530 52.037 -0.024 0.000 0.621 352 A CB -0.928 18.104 19.000 0.053 0.000 0.835 352 A HN 0.363 nan 8.150 nan 0.000 0.445 353 V N 0.348 120.229 119.914 -0.054 0.000 2.626 353 V HA -0.224 3.896 4.120 0.000 0.000 0.252 353 V C 2.436 178.425 176.094 -0.174 0.000 1.067 353 V CA 2.132 64.344 62.300 -0.147 0.000 1.081 353 V CB -0.911 30.895 31.823 -0.030 0.000 0.686 353 V HN 0.758 nan 8.190 nan 0.000 0.468 354 E N 0.062 120.185 120.200 -0.129 0.000 2.047 354 E HA -0.193 4.157 4.350 0.000 0.000 0.191 354 E C 2.199 178.793 176.600 -0.009 0.000 0.987 354 E CA 1.250 57.587 56.400 -0.104 0.000 0.799 354 E CB -0.137 29.471 29.700 -0.153 0.000 0.752 354 E HN 0.442 nan 8.360 nan 0.000 0.449 355 F N 1.374 121.261 119.950 -0.106 0.000 2.025 355 F HA -0.205 4.322 4.527 0.000 0.000 0.297 355 F C 2.595 178.343 175.800 -0.086 0.000 1.132 355 F CA 1.231 59.167 58.000 -0.105 0.000 1.191 355 F CB -1.439 37.486 39.000 -0.125 0.000 0.963 355 F HN 0.142 nan 8.300 nan 0.000 0.481 356 A N -0.050 122.807 122.820 0.061 0.000 1.869 356 A HA -0.297 4.023 4.320 0.000 0.000 0.218 356 A C 2.441 179.965 177.584 -0.100 0.000 1.203 356 A CA 2.378 54.357 52.037 -0.096 0.000 0.638 356 A CB -1.032 17.629 19.000 -0.565 0.000 0.831 356 A HN 0.379 nan 8.150 nan 0.000 0.450 357 R N -0.720 119.672 120.500 -0.179 0.000 2.080 357 R HA -0.154 4.186 4.340 0.000 0.000 0.236 357 R C 2.152 178.442 176.300 -0.017 0.000 1.137 357 R CA 1.938 57.974 56.100 -0.107 0.000 0.943 357 R CB -0.494 29.739 30.300 -0.113 0.000 0.846 357 R HN 0.472 nan 8.270 nan 0.000 0.431 358 L N 0.239 121.479 121.223 0.029 0.000 2.027 358 L HA -0.169 4.171 4.340 0.000 0.000 0.206 358 L C 2.183 179.120 176.870 0.111 0.000 1.074 358 L CA 1.761 56.637 54.840 0.061 0.000 0.745 358 L CB -1.080 41.029 42.059 0.084 0.000 0.898 358 L HN 0.239 nan 8.230 nan 0.000 0.433 359 Y N 1.139 121.422 120.300 -0.029 0.000 2.014 359 Y HA -0.342 4.208 4.550 0.000 0.000 0.272 359 Y C 2.537 178.416 175.900 -0.035 0.000 1.164 359 Y CA 1.823 59.886 58.100 -0.061 0.000 1.114 359 Y CB -1.273 37.121 38.460 -0.111 0.000 0.961 359 Y HN 0.316 nan 8.280 nan 0.000 0.489 360 A N -0.464 122.297 122.820 -0.098 0.000 1.940 360 A HA -0.263 4.057 4.320 0.000 0.000 0.221 360 A C 2.459 179.992 177.584 -0.086 0.000 1.190 360 A CA 2.863 54.799 52.037 -0.168 0.000 0.647 360 A CB -1.462 17.491 19.000 -0.079 0.000 0.821 360 A HN 0.383 nan 8.150 nan 0.000 0.457 361 V N -0.449 119.450 119.914 -0.024 0.000 2.358 361 V HA -0.234 3.886 4.120 0.000 0.000 0.246 361 V C 2.471 178.592 176.094 0.044 0.000 1.047 361 V CA 2.142 64.445 62.300 0.005 0.000 1.035 361 V CB -0.720 31.099 31.823 -0.006 0.000 0.658 361 V HN 0.715 nan 8.190 nan 0.000 0.452 362 E N 0.088 120.320 120.200 0.053 0.000 2.077 362 E HA -0.195 4.155 4.350 0.000 0.000 0.193 362 E C 2.283 178.959 176.600 0.126 0.000 0.989 362 E CA 1.277 57.749 56.400 0.121 0.000 0.800 362 E CB -0.081 29.701 29.700 0.138 0.000 0.746 362 E HN 0.533 nan 8.360 nan 0.000 0.452 363 L N 0.622 121.837 121.223 -0.013 0.000 1.970 363 L HA -0.231 4.109 4.340 0.000 0.000 0.212 363 L C 2.753 179.660 176.870 0.061 0.000 1.071 363 L CA 1.807 56.623 54.840 -0.039 0.000 0.751 363 L CB -0.568 41.355 42.059 -0.226 0.000 0.889 363 L HN 0.267 nan 8.230 nan 0.000 0.432 364 E N -0.762 119.460 120.200 0.037 0.000 2.118 364 E HA -0.307 4.043 4.350 0.000 0.000 0.195 364 E C 2.185 178.851 176.600 0.109 0.000 0.992 364 E CA 1.260 57.697 56.400 0.061 0.000 0.804 364 E CB -0.130 29.593 29.700 0.037 0.000 0.741 364 E HN 0.506 nan 8.360 nan 0.000 0.458 365 H N -0.943 118.152 119.070 0.040 0.000 2.353 365 H HA -0.209 4.348 4.556 0.000 0.000 0.300 365 H C 1.994 177.362 175.328 0.066 0.000 1.090 365 H CA 1.837 57.912 56.048 0.045 0.000 1.327 365 H CB -0.185 29.607 29.762 0.049 0.000 1.383 365 H HN 0.328 nan 8.280 nan 0.000 0.508 366 Y N 1.646 121.895 120.300 -0.086 0.000 2.145 366 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 366 Y C 2.803 178.641 175.900 -0.103 0.000 1.145 366 Y CA 2.163 60.183 58.100 -0.133 0.000 1.148 366 Y CB -0.373 38.060 38.460 -0.045 0.000 0.981 366 Y HN 0.320 nan 8.280 nan 0.000 0.507 367 E N 0.248 120.477 120.200 0.047 0.000 2.038 367 E HA -0.274 4.076 4.350 0.000 0.000 0.195 367 E C 2.147 178.685 176.600 -0.104 0.000 1.000 367 E CA 1.780 58.172 56.400 -0.012 0.000 0.803 367 E CB -0.150 29.585 29.700 0.059 0.000 0.750 367 E HN 0.468 nan 8.360 nan 0.000 0.448 368 K N 0.068 120.423 120.400 -0.076 0.000 2.160 368 K HA -0.165 4.155 4.320 0.000 0.000 0.206 368 K C 2.269 178.780 176.600 -0.149 0.000 1.047 368 K CA 1.141 57.379 56.287 -0.080 0.000 0.930 368 K CB -0.084 32.398 32.500 -0.030 0.000 0.720 368 K HN 0.248 nan 8.250 nan 0.000 0.450 369 L N 0.541 121.607 121.223 -0.261 0.000 2.034 369 L HA -0.116 4.224 4.340 0.000 0.000 0.203 369 L C 1.978 178.661 176.870 -0.311 0.000 1.074 369 L CA 0.981 55.640 54.840 -0.302 0.000 0.748 369 L CB -0.063 41.743 42.059 -0.422 0.000 0.905 369 L HN 0.084 nan 8.230 nan 0.000 0.439 370 E N -0.307 119.603 120.200 -0.483 0.000 2.474 370 E HA 0.068 4.418 4.350 0.000 0.000 0.194 370 E C 1.464 177.917 176.600 -0.245 0.000 1.041 370 E CA 0.747 56.887 56.400 -0.433 0.000 0.874 370 E CB 0.437 29.678 29.700 -0.765 0.000 0.914 370 E HN 0.501 nan 8.360 nan 0.000 0.498 371 G N 0.473 109.156 108.800 -0.194 0.000 2.179 371 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 371 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 371 G C 0.257 175.133 174.900 -0.040 0.000 0.977 371 G CA 0.494 45.539 45.100 -0.091 0.000 0.641 371 G HN 0.168 nan 8.290 nan 0.000 0.533 372 V N 1.719 121.613 119.914 -0.033 0.000 2.808 372 V HA 0.588 4.708 4.120 0.000 0.000 0.308 372 V C -2.039 174.147 176.094 0.153 0.000 1.099 372 V CA -1.463 60.875 62.300 0.064 0.000 0.920 372 V CB 2.579 34.455 31.823 0.089 0.000 1.014 372 V HN 0.126 nan 8.190 nan 0.000 0.425 373 P HA 0.185 nan 4.420 nan 0.000 0.270 373 P C -0.279 177.154 177.300 0.222 0.000 1.223 373 P CA -0.132 63.085 63.100 0.196 0.000 0.785 373 P CB 0.863 32.638 31.700 0.125 0.000 0.923 374 L N 0.860 122.158 121.223 0.125 0.000 2.473 374 L HA 0.081 4.421 4.340 0.000 0.000 0.268 374 L C 1.248 178.122 176.870 0.007 0.000 1.215 374 L CA 0.031 54.830 54.840 -0.068 0.000 0.823 374 L CB -0.356 41.540 42.059 -0.271 0.000 1.099 374 L HN 0.401 nan 8.230 nan 0.000 0.483 375 T N 0.455 115.009 114.554 -0.000 0.000 2.855 375 T HA -0.088 4.262 4.350 0.000 0.000 0.322 375 T C 0.825 175.549 174.700 0.040 0.000 1.088 375 T CA -0.199 61.938 62.100 0.062 0.000 1.104 375 T CB 0.344 69.238 68.868 0.044 0.000 0.996 375 T HN 0.424 nan 8.240 nan 0.000 0.549 376 F N 1.685 121.608 119.950 -0.045 0.000 2.161 376 F HA -0.077 4.450 4.527 0.000 0.000 0.300 376 F C 2.369 178.116 175.800 -0.088 0.000 1.089 376 F CA 1.429 59.394 58.000 -0.060 0.000 1.282 376 F CB -0.830 38.133 39.000 -0.061 0.000 1.010 376 F HN 0.694 nan 8.300 nan 0.000 0.485 377 A N 0.255 123.038 122.820 -0.061 0.000 1.892 377 A HA -0.138 4.182 4.320 0.000 0.000 0.218 377 A C 2.556 179.969 177.584 -0.284 0.000 1.188 377 A CA 1.973 53.904 52.037 -0.177 0.000 0.631 377 A CB -1.789 17.179 19.000 -0.053 0.000 0.822 377 A HN 0.494 nan 8.150 nan 0.000 0.447 378 G N -0.451 108.221 108.800 -0.213 0.000 2.433 378 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 378 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 378 G C 1.638 176.379 174.900 -0.265 0.000 1.186 378 G CA 1.114 46.072 45.100 -0.237 0.000 0.779 378 G HN 0.577 nan 8.290 nan 0.000 0.543 379 K N -0.079 120.164 120.400 -0.263 0.000 2.107 379 K HA -0.118 4.202 4.320 0.000 0.000 0.211 379 K C 2.420 178.870 176.600 -0.251 0.000 1.049 379 K CA 1.336 57.501 56.287 -0.204 0.000 0.927 379 K CB -0.314 32.044 32.500 -0.237 0.000 0.714 379 K HN 0.343 nan 8.250 nan 0.000 0.452 380 I N 0.976 121.241 120.570 -0.508 0.000 2.226 380 I HA -0.289 3.881 4.170 0.000 0.000 0.245 380 I C 2.236 178.070 176.117 -0.472 0.000 1.100 380 I CA 1.119 62.095 61.300 -0.540 0.000 1.374 380 I CB -0.274 37.198 38.000 -0.880 0.000 1.057 380 I HN 0.234 nan 8.210 nan 0.000 0.413 381 N N 0.667 119.094 118.700 -0.454 0.000 2.142 381 N HA -0.162 4.578 4.740 0.000 0.000 0.186 381 N C 1.939 177.329 175.510 -0.199 0.000 1.023 381 N CA 1.223 54.080 53.050 -0.322 0.000 0.852 381 N CB 0.070 38.424 38.487 -0.221 0.000 0.998 381 N HN 0.020 nan 8.380 nan 0.000 0.424 382 R N 0.703 121.097 120.500 -0.177 0.000 2.083 382 R HA -0.077 4.263 4.340 0.000 0.000 0.237 382 R C 2.227 178.374 176.300 -0.254 0.000 1.137 382 R CA 0.702 56.725 56.100 -0.129 0.000 0.951 382 R CB -1.475 28.817 30.300 -0.012 0.000 0.851 382 R HN 0.371 nan 8.270 nan 0.000 0.434 383 L N 0.519 121.478 121.223 -0.441 0.000 2.042 383 L HA -0.192 4.148 4.340 0.000 0.000 0.210 383 L C 2.238 178.751 176.870 -0.596 0.000 1.076 383 L CA 1.742 56.057 54.840 -0.874 0.000 0.749 383 L CB -0.434 40.942 42.059 -1.139 0.000 0.893 383 L HN 0.214 nan 8.230 nan 0.000 0.432 384 A N 0.121 122.833 122.820 -0.180 0.000 1.908 384 A HA -0.236 4.084 4.320 0.000 0.000 0.218 384 A C 2.096 179.678 177.584 -0.004 0.000 1.181 384 A CA 1.941 54.065 52.037 0.145 0.000 0.627 384 A CB -0.769 18.361 19.000 0.216 0.000 0.818 384 A HN 0.509 nan 8.150 nan 0.000 0.445 385 I N -1.321 119.210 120.570 -0.065 0.000 2.099 385 I HA -0.344 3.826 4.170 0.000 0.000 0.239 385 I C 2.699 178.768 176.117 -0.080 0.000 1.066 385 I CA 2.077 63.350 61.300 -0.045 0.000 1.324 385 I CB -0.357 37.617 38.000 -0.043 0.000 1.037 385 I HN 0.429 nan 8.210 nan 0.000 0.401 386 M N 0.361 119.857 119.600 -0.174 0.000 2.124 386 M HA -0.294 4.186 4.480 0.000 0.000 0.253 386 M C 2.222 178.418 176.300 -0.172 0.000 1.077 386 M CA 2.035 57.212 55.300 -0.205 0.000 1.085 386 M CB -0.150 32.182 32.600 -0.447 0.000 1.320 386 M HN 0.082 nan 8.290 nan 0.000 0.404 387 V N -0.435 119.304 119.914 -0.292 0.000 2.358 387 V HA -0.264 3.856 4.120 0.000 0.000 0.246 387 V C 2.335 178.454 176.094 0.041 0.000 1.047 387 V CA 2.219 64.438 62.300 -0.135 0.000 1.035 387 V CB -0.866 30.857 31.823 -0.168 0.000 0.658 387 V HN 0.522 nan 8.190 nan 0.000 0.452 388 R N 0.715 121.233 120.500 0.031 0.000 2.081 388 R HA -0.100 4.240 4.340 0.000 0.000 0.235 388 R C 1.969 178.301 176.300 0.053 0.000 1.131 388 R CA 1.521 57.653 56.100 0.053 0.000 0.960 388 R CB -0.662 29.668 30.300 0.050 0.000 0.856 388 R HN 0.530 nan 8.270 nan 0.000 0.436 389 G N -0.340 108.488 108.800 0.048 0.000 3.229 389 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 389 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 389 G C 0.375 175.321 174.900 0.078 0.000 1.256 389 G CA 0.269 45.400 45.100 0.053 0.000 1.042 389 G HN 0.444 nan 8.290 nan 0.000 0.497 390 N N -1.053 117.704 118.700 0.095 0.000 2.081 390 N HA 0.126 4.866 4.740 0.000 0.000 0.230 390 N C 1.541 177.093 175.510 0.069 0.000 1.351 390 N CA -0.387 52.721 53.050 0.098 0.000 0.840 390 N CB -0.003 38.608 38.487 0.206 0.000 1.189 390 N HN 0.123 nan 8.380 nan 0.000 0.503 391 L N 0.301 121.560 121.223 0.060 0.000 2.017 391 L HA -0.047 4.293 4.340 0.000 0.000 0.208 391 L C 2.178 179.066 176.870 0.029 0.000 1.073 391 L CA 1.682 56.550 54.840 0.046 0.000 0.745 391 L CB -0.464 41.619 42.059 0.041 0.000 0.894 391 L HN 0.308 nan 8.230 nan 0.000 0.432 392 A N 0.055 122.890 122.820 0.024 0.000 1.881 392 A HA -0.361 3.959 4.320 0.000 0.000 0.219 392 A C 2.432 180.021 177.584 0.007 0.000 1.215 392 A CA 2.546 54.591 52.037 0.014 0.000 0.648 392 A CB -1.134 17.872 19.000 0.011 0.000 0.832 392 A HN 0.575 nan 8.150 nan 0.000 0.455 393 A N -0.519 122.303 122.820 0.004 0.000 1.851 393 A HA 0.112 4.432 4.320 0.000 0.000 0.216 393 A C 2.589 180.170 177.584 -0.006 0.000 1.195 393 A CA 2.705 54.736 52.037 -0.010 0.000 0.622 393 A CB -1.322 17.662 19.000 -0.027 0.000 0.831 393 A HN 1.381 nan 8.150 nan 0.000 0.444 394 A N -1.164 121.660 122.820 0.006 0.000 1.986 394 A HA -0.194 4.126 4.320 0.000 0.000 0.220 394 A C 2.163 179.754 177.584 0.012 0.000 1.171 394 A CA 2.119 54.163 52.037 0.013 0.000 0.640 394 A CB -0.539 18.483 19.000 0.036 0.000 0.811 394 A HN 0.464 nan 8.150 nan 0.000 0.451 395 M N -0.767 118.840 119.600 0.012 0.000 2.117 395 M HA -0.189 4.291 4.480 0.000 0.000 0.262 395 M C 2.253 178.556 176.300 0.004 0.000 1.065 395 M CA 1.759 57.065 55.300 0.009 0.000 1.114 395 M CB -1.366 31.239 32.600 0.009 0.000 1.361 395 M HN 0.576 nan 8.290 nan 0.000 0.408 396 Q N -1.657 118.143 119.800 0.000 0.000 2.096 396 Q HA 0.031 4.371 4.340 0.000 0.000 0.197 396 Q C 1.785 177.783 176.000 -0.004 0.000 0.964 396 Q CA 1.323 57.124 55.803 -0.003 0.000 0.838 396 Q CB 0.177 28.912 28.738 -0.006 0.000 0.906 396 Q HN 0.694 nan 8.270 nan 0.000 0.444 397 G N -1.020 107.776 108.800 -0.007 0.000 4.178 397 G HA2 -0.045 3.915 3.960 0.000 0.000 0.188 397 G HA3 -0.045 3.915 3.960 0.000 0.000 0.188 397 G C -0.389 174.503 174.900 -0.014 0.000 0.968 397 G CA -0.583 44.512 45.100 -0.008 0.000 0.965 397 G HN 0.035 nan 8.290 nan 0.000 0.396 398 L N 2.956 124.164 121.223 -0.025 0.000 2.530 398 L HA 0.374 4.714 4.340 0.000 0.000 0.247 398 L C 0.176 177.021 176.870 -0.043 0.000 1.416 398 L CA 0.104 54.917 54.840 -0.045 0.000 1.202 398 L CB -0.387 41.633 42.059 -0.065 0.000 1.415 398 L HN 0.271 nan 8.230 nan 0.000 0.443 399 L N 1.952 123.164 121.223 -0.019 0.000 2.281 399 L HA 0.684 5.024 4.340 0.000 0.000 0.285 399 L C 0.200 177.078 176.870 0.013 0.000 1.074 399 L CA -0.293 54.552 54.840 0.009 0.000 0.817 399 L CB 0.760 42.832 42.059 0.022 0.000 1.168 399 L HN 0.378 nan 8.230 nan 0.000 0.434 400 A N 5.854 128.703 122.820 0.048 0.000 2.332 400 A HA 0.687 5.007 4.320 0.000 0.000 0.300 400 A C -1.542 176.184 177.584 0.236 0.000 1.153 400 A CA -0.450 51.648 52.037 0.101 0.000 0.764 400 A CB 0.901 19.864 19.000 -0.061 0.000 1.174 400 A HN 0.608 nan 8.150 nan 0.000 0.467 401 L N 5.357 126.678 121.223 0.164 0.000 2.316 401 L HA 0.561 4.901 4.340 0.000 0.000 0.280 401 L C -2.266 174.667 176.870 0.104 0.000 1.006 401 L CA -1.610 53.310 54.840 0.133 0.000 0.836 401 L CB 2.006 44.130 42.059 0.108 0.000 1.221 401 L HN 0.483 nan 8.230 nan 0.000 0.418 402 P HA 0.277 nan 4.420 nan 0.000 0.278 402 P C -1.323 176.021 177.300 0.072 0.000 1.258 402 P CA -0.556 62.515 63.100 -0.048 0.000 0.811 402 P CB 1.720 33.183 31.700 -0.396 0.000 1.063 403 L N 1.685 122.966 121.223 0.097 0.000 2.441 403 L HA 0.395 4.735 4.340 0.000 0.000 0.270 403 L C -1.213 175.764 176.870 0.177 0.000 0.973 403 L CA -1.158 53.791 54.840 0.181 0.000 0.842 403 L CB 1.732 43.881 42.059 0.150 0.000 1.239 403 L HN 0.205 nan 8.230 nan 0.000 0.406 404 L N 4.894 126.270 121.223 0.255 0.000 2.282 404 L HA 0.799 5.139 4.340 0.000 0.000 0.288 404 L C -0.330 176.702 176.870 0.270 0.000 1.033 404 L CA 0.089 55.081 54.840 0.254 0.000 0.807 404 L CB 1.510 43.750 42.059 0.302 0.000 1.209 404 L HN 0.641 nan 8.230 nan 0.000 0.423 405 A N 3.379 126.352 122.820 0.255 0.000 2.371 405 A HA 0.945 5.266 4.320 0.000 0.000 0.311 405 A C -0.319 177.429 177.584 0.273 0.000 1.068 405 A CA 0.143 52.324 52.037 0.241 0.000 0.744 405 A CB 1.363 20.476 19.000 0.189 0.000 1.239 405 A HN 0.938 nan 8.150 nan 0.000 0.435 406 G N -0.533 108.412 108.800 0.241 0.000 2.649 406 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 406 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 406 G C -2.159 172.746 174.900 0.007 0.000 1.426 406 G CA -0.416 44.816 45.100 0.219 0.000 0.794 406 G HN 0.865 nan 8.290 nan 0.000 0.483 407 Y N 0.967 121.215 120.300 -0.086 0.000 2.338 407 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 407 Y C -0.640 175.065 175.900 -0.324 0.000 0.965 407 Y CA -0.855 57.142 58.100 -0.172 0.000 1.208 407 Y CB 1.874 40.353 38.460 0.031 0.000 1.132 407 Y HN 0.468 nan 8.280 nan 0.000 0.469 408 D N 6.401 126.376 120.400 -0.709 0.000 2.383 408 D HA 0.041 4.681 4.640 0.000 0.000 0.245 408 D C 1.385 177.382 176.300 -0.505 0.000 1.263 408 D CA 0.063 53.729 54.000 -0.557 0.000 0.936 408 D CB 0.280 40.771 40.800 -0.514 0.000 1.053 408 D HN 0.704 nan 8.370 nan 0.000 0.507 409 I N 0.384 120.699 120.570 -0.425 0.000 2.800 409 I HA -0.152 4.019 4.170 0.000 0.000 0.266 409 I C 0.625 176.650 176.117 -0.153 0.000 1.249 409 I CA 1.169 62.280 61.300 -0.315 0.000 1.458 409 I CB -0.343 37.338 38.000 -0.532 0.000 1.093 409 I HN 0.369 nan 8.210 nan 0.000 0.466 410 H N 1.031 120.009 119.070 -0.154 0.000 2.652 410 H HA 0.509 5.065 4.556 0.000 0.000 0.274 410 H C 1.312 176.571 175.328 -0.115 0.000 1.021 410 H CA -0.249 55.738 56.048 -0.101 0.000 1.187 410 H CB 0.400 30.127 29.762 -0.060 0.000 1.505 410 H HN 0.435 nan 8.280 nan 0.000 0.530 411 A N 0.699 123.468 122.820 -0.085 0.000 2.520 411 A HA 0.021 4.341 4.320 0.000 0.000 0.235 411 A C 1.375 178.911 177.584 -0.080 0.000 1.065 411 A CA 0.124 52.085 52.037 -0.125 0.000 0.764 411 A CB 0.353 19.198 19.000 -0.259 0.000 1.002 411 A HN 0.349 nan 8.150 nan 0.000 0.502 412 S N 0.391 116.056 115.700 -0.060 0.000 2.365 412 S HA -0.161 4.309 4.470 0.000 0.000 0.221 412 S C 0.891 175.468 174.600 -0.039 0.000 1.037 412 S CA 1.948 60.125 58.200 -0.039 0.000 1.060 412 S CB -0.289 62.893 63.200 -0.030 0.000 0.974 412 S HN 0.944 nan 8.310 nan 0.000 0.427 413 D N 2.079 122.449 120.400 -0.051 0.000 2.428 413 D HA 0.284 4.925 4.640 0.000 0.000 0.221 413 D C -2.713 173.545 176.300 -0.071 0.000 1.123 413 D CA -2.439 51.535 54.000 -0.044 0.000 0.869 413 D CB 1.114 41.894 40.800 -0.033 0.000 1.032 413 D HN -0.003 nan 8.370 nan 0.000 0.506 414 P HA 0.050 nan 4.420 nan 0.000 0.262 414 P C -0.233 177.085 177.300 0.030 0.000 1.647 414 P CA 0.399 63.479 63.100 -0.033 0.000 0.865 414 P CB 0.062 31.793 31.700 0.053 0.000 1.834 415 Q N -1.383 118.401 119.800 -0.026 0.000 1.988 415 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 415 Q C 0.452 176.420 176.000 -0.053 0.000 0.760 415 Q CA 0.208 56.010 55.803 -0.001 0.000 0.940 415 Q CB 0.702 29.448 28.738 0.013 0.000 1.214 415 Q HN 0.041 nan 8.270 nan 0.000 0.432 416 S N -0.492 115.145 115.700 -0.105 0.000 2.701 416 S HA 0.258 4.728 4.470 0.000 0.000 0.242 416 S C 1.034 175.496 174.600 -0.231 0.000 1.025 416 S CA 0.360 58.487 58.200 -0.122 0.000 1.016 416 S CB 1.081 64.231 63.200 -0.083 0.000 0.977 416 S HN 0.353 nan 8.310 nan 0.000 0.546 417 A N 1.559 124.149 122.820 -0.383 0.000 2.248 417 A HA 0.346 4.666 4.320 0.000 0.000 0.210 417 A C 1.326 178.475 177.584 -0.725 0.000 1.174 417 A CA 0.444 52.047 52.037 -0.724 0.000 0.750 417 A CB -0.651 17.569 19.000 -1.301 0.000 0.780 417 A HN 0.440 nan 8.150 nan 0.000 0.478 418 G N -0.131 108.443 108.800 -0.376 0.000 2.361 418 G HA2 0.454 4.414 3.960 0.000 0.000 0.260 418 G HA3 0.454 4.414 3.960 0.000 0.000 0.260 418 G C -0.234 174.552 174.900 -0.189 0.000 1.261 418 G CA -0.288 44.693 45.100 -0.198 0.000 0.897 418 G HN 0.311 nan 8.290 nan 0.000 0.499 419 R N 0.906 121.303 120.500 -0.171 0.000 2.621 419 R HA 0.614 4.954 4.340 0.000 0.000 0.292 419 R C -0.563 175.783 176.300 0.077 0.000 0.969 419 R CA -0.614 55.420 56.100 -0.109 0.000 0.887 419 R CB 2.049 32.119 30.300 -0.382 0.000 1.180 419 R HN 0.469 nan 8.270 nan 0.000 0.450 420 I N 2.839 123.483 120.570 0.123 0.000 2.447 420 I HA 0.415 4.585 4.170 0.000 0.000 0.287 420 I C -0.932 175.291 176.117 0.177 0.000 1.023 420 I CA -1.022 60.374 61.300 0.161 0.000 1.083 420 I CB 2.131 40.203 38.000 0.120 0.000 1.245 420 I HN 0.191 nan 8.210 nan 0.000 0.434 421 V N 4.663 124.707 119.914 0.216 0.000 2.407 421 V HA 0.395 4.515 4.120 0.000 0.000 0.291 421 V C 0.195 176.391 176.094 0.170 0.000 1.018 421 V CA -0.649 61.748 62.300 0.162 0.000 0.842 421 V CB 1.416 33.324 31.823 0.142 0.000 0.996 421 V HN 0.829 nan 8.190 nan 0.000 0.426 422 S N 4.000 119.745 115.700 0.075 0.000 2.646 422 S HA 0.829 5.299 4.470 0.000 0.000 0.276 422 S C -0.921 173.684 174.600 0.007 0.000 1.222 422 S CA -0.456 57.815 58.200 0.117 0.000 1.014 422 S CB 1.298 64.532 63.200 0.056 0.000 0.991 422 S HN 0.352 nan 8.310 nan 0.000 0.533 423 F N 0.270 120.255 119.950 0.057 0.000 2.561 423 F HA 0.484 5.011 4.527 0.000 0.000 0.321 423 F C 0.081 175.904 175.800 0.038 0.000 1.065 423 F CA -0.806 57.229 58.000 0.059 0.000 0.934 423 F CB 1.932 40.936 39.000 0.006 0.000 1.215 423 F HN 0.599 nan 8.300 nan 0.000 0.471 424 D N 1.122 121.649 120.400 0.212 0.000 2.168 424 D HA 0.458 5.099 4.640 0.000 0.000 0.246 424 D C 0.792 177.173 176.300 0.135 0.000 1.050 424 D CA -0.127 53.941 54.000 0.114 0.000 0.857 424 D CB 2.035 42.861 40.800 0.044 0.000 1.169 424 D HN 0.606 nan 8.370 nan 0.000 0.453 425 A N 3.466 126.344 122.820 0.096 0.000 2.009 425 A HA -0.176 4.145 4.320 0.000 0.000 0.222 425 A C 1.879 179.511 177.584 0.080 0.000 1.175 425 A CA 2.335 54.424 52.037 0.087 0.000 0.651 425 A CB -0.564 18.473 19.000 0.062 0.000 0.815 425 A HN 0.613 nan 8.150 nan 0.000 0.459 426 A N -2.698 120.163 122.820 0.068 0.000 2.132 426 A HA 0.428 4.748 4.320 0.000 0.000 0.213 426 A C 1.742 179.372 177.584 0.076 0.000 1.154 426 A CA 1.317 53.388 52.037 0.057 0.000 0.753 426 A CB -0.410 18.609 19.000 0.032 0.000 0.826 426 A HN 1.886 nan 8.150 nan 0.000 0.469 427 G N -2.188 106.682 108.800 0.117 0.000 2.164 427 G HA2 0.104 4.064 3.960 0.000 0.000 0.154 427 G HA3 0.104 4.064 3.960 0.000 0.000 0.154 427 G C 0.600 175.638 174.900 0.230 0.000 1.014 427 G CA 0.029 45.235 45.100 0.177 0.000 0.683 427 G HN 1.161 nan 8.290 nan 0.000 0.500 428 G N -0.184 108.690 108.800 0.123 0.000 2.616 428 G HA2 0.590 4.550 3.960 0.000 0.000 0.268 428 G HA3 0.590 4.550 3.960 0.000 0.000 0.268 428 G C 0.187 175.074 174.900 -0.022 0.000 1.213 428 G CA 0.024 45.112 45.100 -0.019 0.000 0.926 428 G HN 1.261 nan 8.290 nan 0.000 0.523 429 W N -0.190 120.922 121.300 -0.312 0.000 3.818 429 W HA 0.412 5.072 4.660 0.000 0.000 0.283 429 W C -1.618 174.703 176.519 -0.330 0.000 1.265 429 W CA -1.207 55.806 57.345 -0.554 0.000 1.226 429 W CB 0.453 29.334 29.460 -0.964 0.000 1.281 429 W HN 0.413 nan 8.180 nan 0.000 0.539 430 N N 3.332 121.966 118.700 -0.111 0.000 2.346 430 N HA 0.427 5.167 4.740 0.000 0.000 0.289 430 N C -0.649 174.901 175.510 0.067 0.000 1.027 430 N CA -0.726 52.277 53.050 -0.078 0.000 0.864 430 N CB 2.662 41.080 38.487 -0.116 0.000 1.370 430 N HN 0.400 nan 8.380 nan 0.000 0.481 431 I N 1.883 122.546 120.570 0.155 0.000 2.581 431 I HA -0.049 4.121 4.170 0.000 0.000 0.285 431 I C 1.780 177.944 176.117 0.077 0.000 1.129 431 I CA -0.051 61.342 61.300 0.155 0.000 1.397 431 I CB 0.608 38.728 38.000 0.200 0.000 1.399 431 I HN 0.386 nan 8.210 nan 0.000 0.537 432 E N 5.481 125.721 120.200 0.068 0.000 2.085 432 E HA -0.207 4.143 4.350 0.000 0.000 0.194 432 E C 0.706 177.325 176.600 0.032 0.000 0.994 432 E CA 0.823 57.243 56.400 0.033 0.000 0.801 432 E CB -0.111 29.608 29.700 0.031 0.000 0.743 432 E HN 0.784 nan 8.360 nan 0.000 0.453 433 E N 0.314 120.543 120.200 0.048 0.000 2.106 433 E HA -0.287 4.063 4.350 0.000 0.000 0.175 433 E C 0.215 176.849 176.600 0.057 0.000 1.448 433 E CA 0.948 57.376 56.400 0.048 0.000 0.672 433 E CB -1.486 28.237 29.700 0.038 0.000 1.057 433 E HN 0.382 nan 8.360 nan 0.000 0.321 434 E N -1.098 119.147 120.200 0.075 0.000 2.594 434 E HA 0.131 4.481 4.350 0.000 0.000 0.173 434 E C 1.093 177.765 176.600 0.120 0.000 0.905 434 E CA 0.401 56.864 56.400 0.106 0.000 1.344 434 E CB 0.176 29.930 29.700 0.090 0.000 1.156 434 E HN 0.580 nan 8.360 nan 0.000 0.578 435 G N 1.262 110.117 108.800 0.091 0.000 2.498 435 G HA2 -0.327 3.633 3.960 0.000 0.000 0.229 435 G HA3 -0.327 3.633 3.960 0.000 0.000 0.229 435 G C -0.229 174.674 174.900 0.005 0.000 1.156 435 G CA 0.882 45.998 45.100 0.028 0.000 0.680 435 G HN 0.298 nan 8.290 nan 0.000 0.512 436 Y N 0.183 120.295 120.300 -0.314 0.000 2.536 436 Y HA 0.927 5.477 4.550 0.000 0.000 0.347 436 Y C -0.435 175.413 175.900 -0.086 0.000 1.000 436 Y CA -2.775 55.209 58.100 -0.194 0.000 1.051 436 Y CB 1.379 39.674 38.460 -0.274 0.000 1.259 436 Y HN 0.481 nan 8.280 nan 0.000 0.468 437 Q N 1.448 121.229 119.800 -0.033 0.000 2.522 437 Q HA 0.868 5.208 4.340 0.000 0.000 0.285 437 Q C -2.135 173.852 176.000 -0.022 0.000 0.982 437 Q CA -0.313 55.430 55.803 -0.101 0.000 0.805 437 Q CB 2.534 31.256 28.738 -0.026 0.000 1.457 437 Q HN 1.283 nan 8.270 nan 0.000 0.394 438 A N 1.122 123.923 122.820 -0.033 0.000 2.574 438 A HA 0.801 5.121 4.320 0.000 0.000 0.297 438 A C -1.442 176.156 177.584 0.023 0.000 1.062 438 A CA -0.068 51.981 52.037 0.020 0.000 0.686 438 A CB 1.394 20.411 19.000 0.028 0.000 1.285 438 A HN 1.238 nan 8.150 nan 0.000 0.403 439 V N -0.636 119.309 119.914 0.052 0.000 2.656 439 V HA 1.041 5.161 4.120 0.000 0.000 0.307 439 V C 0.144 176.275 176.094 0.061 0.000 1.051 439 V CA 0.257 62.590 62.300 0.054 0.000 0.893 439 V CB 0.850 32.718 31.823 0.075 0.000 0.999 439 V HN 2.745 nan 8.190 nan 0.000 0.426 440 G N 2.615 111.446 108.800 0.053 0.000 2.359 440 G HA2 0.194 4.154 3.960 0.000 0.000 0.303 440 G HA3 0.194 4.154 3.960 0.000 0.000 0.303 440 G C 0.236 175.172 174.900 0.059 0.000 1.293 440 G CA -0.049 45.086 45.100 0.059 0.000 0.964 440 G HN 1.179 nan 8.290 nan 0.000 0.531 441 S N -0.595 115.144 115.700 0.066 0.000 2.392 441 S HA -0.011 4.459 4.470 0.000 0.000 0.232 441 S C 1.921 176.597 174.600 0.125 0.000 1.041 441 S CA 2.287 60.533 58.200 0.077 0.000 1.026 441 S CB -0.184 63.056 63.200 0.068 0.000 0.845 441 S HN 1.849 nan 8.310 nan 0.000 0.465 442 G N 0.528 109.420 108.800 0.154 0.000 3.993 442 G HA2 0.307 4.267 3.960 0.000 0.000 0.294 442 G HA3 0.307 4.267 3.960 0.000 0.000 0.294 442 G C 1.009 176.045 174.900 0.226 0.000 1.043 442 G CA 0.432 45.712 45.100 0.300 0.000 0.839 442 G HN 0.494 nan 8.290 nan 0.000 0.516 443 S N 0.432 116.194 115.700 0.103 0.000 2.370 443 S HA -0.121 4.349 4.470 0.000 0.000 0.226 443 S C 2.213 176.818 174.600 0.007 0.000 1.033 443 S CA 0.639 58.874 58.200 0.058 0.000 1.011 443 S CB -0.342 62.873 63.200 0.025 0.000 0.852 443 S HN 0.157 nan 8.310 nan 0.000 0.457 444 L N 0.232 121.404 121.223 -0.084 0.000 2.089 444 L HA -0.127 4.213 4.340 0.000 0.000 0.213 444 L C 2.212 178.938 176.870 -0.240 0.000 1.079 444 L CA 2.033 56.736 54.840 -0.228 0.000 0.758 444 L CB -1.250 40.568 42.059 -0.401 0.000 0.891 444 L HN 0.334 nan 8.230 nan 0.000 0.433 445 F N -0.373 119.585 119.950 0.013 0.000 2.149 445 F HA -0.042 4.485 4.527 0.000 0.000 0.294 445 F C 2.604 178.429 175.800 0.042 0.000 1.095 445 F CA 1.059 59.073 58.000 0.023 0.000 1.276 445 F CB -1.202 37.806 39.000 0.014 0.000 1.023 445 F HN 0.106 nan 8.300 nan 0.000 0.480 446 A N 0.760 123.722 122.820 0.236 0.000 1.849 446 A HA -0.265 4.055 4.320 0.000 0.000 0.217 446 A C 2.278 179.953 177.584 0.153 0.000 1.202 446 A CA 2.151 54.292 52.037 0.172 0.000 0.629 446 A CB -0.888 18.197 19.000 0.141 0.000 0.834 446 A HN 0.312 nan 8.150 nan 0.000 0.447 447 K N -0.620 119.827 120.400 0.079 0.000 2.089 447 K HA -0.173 4.147 4.320 0.000 0.000 0.210 447 K C 2.363 179.037 176.600 0.124 0.000 1.048 447 K CA 1.599 57.894 56.287 0.014 0.000 0.926 447 K CB -0.327 32.086 32.500 -0.146 0.000 0.714 447 K HN 0.463 nan 8.250 nan 0.000 0.448 448 S N 0.362 116.120 115.700 0.096 0.000 2.436 448 S HA -0.083 4.387 4.470 0.000 0.000 0.228 448 S C 2.053 176.745 174.600 0.154 0.000 1.014 448 S CA 1.376 59.642 58.200 0.110 0.000 0.950 448 S CB -0.033 63.201 63.200 0.058 0.000 0.784 448 S HN 0.431 nan 8.310 nan 0.000 0.504 449 S N 0.921 116.724 115.700 0.171 0.000 2.356 449 S HA 0.047 4.518 4.470 0.000 0.000 0.219 449 S C 1.996 176.693 174.600 0.163 0.000 1.036 449 S CA 0.850 59.145 58.200 0.158 0.000 0.965 449 S CB -0.661 62.636 63.200 0.161 0.000 0.864 449 S HN 0.552 nan 8.310 nan 0.000 0.471 450 M N 1.322 121.044 119.600 0.204 0.000 2.426 450 M HA -0.106 4.374 4.480 0.000 0.000 0.261 450 M C 2.111 178.470 176.300 0.100 0.000 1.068 450 M CA 1.430 56.850 55.300 0.201 0.000 1.066 450 M CB -0.202 32.599 32.600 0.334 0.000 1.399 450 M HN 0.457 nan 8.290 nan 0.000 0.449 451 K N 0.060 120.605 120.400 0.242 0.000 2.057 451 K HA -0.179 4.141 4.320 0.000 0.000 0.207 451 K C 1.711 178.343 176.600 0.054 0.000 1.049 451 K CA 1.194 57.576 56.287 0.158 0.000 0.931 451 K CB 0.154 32.804 32.500 0.250 0.000 0.714 451 K HN 0.191 nan 8.250 nan 0.000 0.440 452 K N 0.659 121.108 120.400 0.082 0.000 2.116 452 K HA -0.022 4.298 4.320 0.000 0.000 0.203 452 K C 1.823 178.455 176.600 0.054 0.000 1.052 452 K CA 0.935 57.260 56.287 0.064 0.000 0.952 452 K CB -0.078 32.463 32.500 0.069 0.000 0.729 452 K HN 0.252 nan 8.250 nan 0.000 0.446 453 L N 0.284 121.545 121.223 0.065 0.000 2.627 453 L HA 0.062 4.402 4.340 0.000 0.000 0.232 453 L C 1.645 178.560 176.870 0.076 0.000 1.150 453 L CA -0.038 54.838 54.840 0.060 0.000 0.917 453 L CB -0.367 41.736 42.059 0.073 0.000 1.104 453 L HN -0.008 nan 8.230 nan 0.000 0.445 454 Y N 1.161 121.389 120.300 -0.120 0.000 2.314 454 Y HA -0.179 4.371 4.550 0.000 0.000 0.294 454 Y C 2.804 178.647 175.900 -0.095 0.000 1.119 454 Y CA 0.769 58.769 58.100 -0.167 0.000 1.179 454 Y CB -0.109 38.136 38.460 -0.359 0.000 1.025 454 Y HN 0.309 nan 8.280 nan 0.000 0.541 455 S N -0.123 115.511 115.700 -0.109 0.000 2.380 455 S HA -0.333 4.137 4.470 0.000 0.000 0.229 455 S C 1.744 176.245 174.600 -0.166 0.000 1.043 455 S CA 1.771 59.882 58.200 -0.150 0.000 1.038 455 S CB -0.819 62.345 63.200 -0.060 0.000 0.872 455 S HN 0.668 nan 8.310 nan 0.000 0.456 456 Q N 0.731 120.465 119.800 -0.110 0.000 2.439 456 Q HA 0.101 4.441 4.340 0.000 0.000 0.211 456 Q C -0.044 175.889 176.000 -0.112 0.000 0.978 456 Q CA 0.440 56.191 55.803 -0.085 0.000 0.897 456 Q CB -0.355 28.358 28.738 -0.041 0.000 0.956 456 Q HN 0.447 nan 8.270 nan 0.000 0.483 457 V N 0.850 120.648 119.914 -0.195 0.000 2.470 457 V HA -0.021 4.099 4.120 0.000 0.000 0.276 457 V C 0.824 176.829 176.094 -0.148 0.000 1.040 457 V CA 0.741 62.937 62.300 -0.174 0.000 1.008 457 V CB 1.278 32.954 31.823 -0.245 0.000 0.990 457 V HN 0.198 nan 8.190 nan 0.000 0.477 458 T N 2.475 116.980 114.554 -0.082 0.000 3.115 458 T HA 0.153 4.503 4.350 0.000 0.000 0.256 458 T C 0.194 174.890 174.700 -0.006 0.000 0.970 458 T CA 0.440 62.510 62.100 -0.050 0.000 1.010 458 T CB 0.361 69.196 68.868 -0.054 0.000 1.151 458 T HN 0.935 nan 8.240 nan 0.000 0.479 459 D N -1.093 119.267 120.400 -0.066 0.000 2.768 459 D HA 0.307 4.947 4.640 0.000 0.000 0.327 459 D C 1.245 177.246 176.300 -0.499 0.000 1.302 459 D CA -0.028 53.903 54.000 -0.115 0.000 0.897 459 D CB 0.793 41.549 40.800 -0.072 0.000 1.420 459 D HN 0.112 nan 8.370 nan 0.000 0.494 460 G N 0.478 108.837 108.800 -0.735 0.000 2.777 460 G HA2 -0.390 3.570 3.960 0.000 0.000 0.217 460 G HA3 -0.390 3.570 3.960 0.000 0.000 0.217 460 G C 1.039 175.646 174.900 -0.489 0.000 1.295 460 G CA 2.032 46.570 45.100 -0.938 0.000 0.800 460 G HN 0.678 nan 8.290 nan 0.000 0.637 461 D N -0.487 119.755 120.400 -0.264 0.000 2.158 461 D HA -0.146 4.494 4.640 0.000 0.000 0.197 461 D C 2.659 178.871 176.300 -0.147 0.000 0.995 461 D CA 1.687 55.589 54.000 -0.163 0.000 0.846 461 D CB -0.295 40.438 40.800 -0.111 0.000 0.941 461 D HN 0.260 nan 8.370 nan 0.000 0.456 462 S N -1.115 114.488 115.700 -0.162 0.000 2.351 462 S HA -0.131 4.339 4.470 0.000 0.000 0.220 462 S C 2.232 176.774 174.600 -0.097 0.000 1.035 462 S CA 2.011 60.141 58.200 -0.116 0.000 1.031 462 S CB -0.968 62.167 63.200 -0.108 0.000 0.928 462 S HN 0.393 nan 8.310 nan 0.000 0.433 463 G N 1.615 110.332 108.800 -0.138 0.000 2.446 463 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 463 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 463 G C 1.521 176.419 174.900 -0.003 0.000 1.168 463 G CA 0.984 46.064 45.100 -0.033 0.000 0.771 463 G HN 0.535 nan 8.290 nan 0.000 0.551 464 L N 1.049 122.234 121.223 -0.064 0.000 2.081 464 L HA -0.183 4.157 4.340 0.000 0.000 0.212 464 L C 3.182 180.054 176.870 0.003 0.000 1.080 464 L CA 2.282 57.111 54.840 -0.019 0.000 0.754 464 L CB -0.214 41.813 42.059 -0.052 0.000 0.893 464 L HN 0.459 nan 8.230 nan 0.000 0.433 465 R N -1.225 119.265 120.500 -0.016 0.000 2.092 465 R HA -0.114 4.226 4.340 0.000 0.000 0.231 465 R C 1.803 178.120 176.300 0.028 0.000 1.119 465 R CA 1.763 57.860 56.100 -0.005 0.000 0.970 465 R CB -1.014 29.271 30.300 -0.025 0.000 0.864 465 R HN 0.241 nan 8.270 nan 0.000 0.440 466 V N 1.624 121.565 119.914 0.045 0.000 2.427 466 V HA -0.154 3.966 4.120 0.000 0.000 0.248 466 V C 2.756 178.915 176.094 0.108 0.000 1.051 466 V CA 1.697 64.046 62.300 0.081 0.000 1.048 466 V CB -0.729 31.158 31.823 0.106 0.000 0.666 466 V HN 0.573 nan 8.190 nan 0.000 0.456 467 A N 0.434 123.319 122.820 0.108 0.000 1.841 467 A HA -0.191 4.129 4.320 0.000 0.000 0.216 467 A C 2.369 180.021 177.584 0.113 0.000 1.199 467 A CA 2.331 54.440 52.037 0.119 0.000 0.621 467 A CB -0.969 18.098 19.000 0.112 0.000 0.835 467 A HN 0.320 nan 8.150 nan 0.000 0.445 468 V N 0.224 120.194 119.914 0.093 0.000 2.568 468 V HA -0.277 3.843 4.120 0.000 0.000 0.253 468 V C 2.454 178.627 176.094 0.133 0.000 1.072 468 V CA 2.394 64.756 62.300 0.103 0.000 1.084 468 V CB -0.818 31.046 31.823 0.069 0.000 0.676 468 V HN 0.764 nan 8.190 nan 0.000 0.469 469 E N -0.083 120.185 120.200 0.114 0.000 2.158 469 E HA -0.103 4.247 4.350 0.000 0.000 0.191 469 E C 2.261 178.973 176.600 0.187 0.000 0.982 469 E CA 0.935 57.417 56.400 0.135 0.000 0.823 469 E CB -0.134 29.617 29.700 0.084 0.000 0.766 469 E HN 0.582 nan 8.360 nan 0.000 0.468 470 A N 1.238 124.154 122.820 0.161 0.000 1.855 470 A HA -0.138 4.182 4.320 0.000 0.000 0.215 470 A C 2.166 179.843 177.584 0.155 0.000 1.191 470 A CA 0.964 53.099 52.037 0.163 0.000 0.613 470 A CB -0.738 18.359 19.000 0.161 0.000 0.829 470 A HN 0.291 nan 8.150 nan 0.000 0.442 471 L N -1.893 119.419 121.223 0.148 0.000 2.081 471 L HA -0.254 4.086 4.340 0.000 0.000 0.212 471 L C 2.621 179.566 176.870 0.124 0.000 1.080 471 L CA 2.136 57.052 54.840 0.127 0.000 0.754 471 L CB -0.728 41.407 42.059 0.125 0.000 0.893 471 L HN 0.651 nan 8.230 nan 0.000 0.433 472 Y N 0.951 121.284 120.300 0.055 0.000 2.163 472 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 472 Y C 2.422 178.335 175.900 0.022 0.000 1.136 472 Y CA 1.690 59.813 58.100 0.039 0.000 1.147 472 Y CB -0.123 38.364 38.460 0.046 0.000 0.987 472 Y HN 0.169 nan 8.280 nan 0.000 0.509 473 D N 0.199 120.677 120.400 0.130 0.000 2.144 473 D HA -0.189 4.451 4.640 0.000 0.000 0.199 473 D C 2.197 178.460 176.300 -0.062 0.000 0.984 473 D CA 1.336 55.362 54.000 0.044 0.000 0.834 473 D CB -0.395 40.489 40.800 0.139 0.000 0.955 473 D HN 0.509 nan 8.370 nan 0.000 0.465 474 A N 1.433 124.251 122.820 -0.003 0.000 1.828 474 A HA -0.078 4.242 4.320 0.000 0.000 0.215 474 A C 2.376 179.860 177.584 -0.166 0.000 1.203 474 A CA 2.458 54.489 52.037 -0.009 0.000 0.614 474 A CB -1.079 17.970 19.000 0.083 0.000 0.844 474 A HN 0.221 nan 8.150 nan 0.000 0.445 475 A N -0.604 122.127 122.820 -0.148 0.000 2.093 475 A HA -0.251 4.069 4.320 0.000 0.000 0.222 475 A C 1.680 179.094 177.584 -0.283 0.000 1.162 475 A CA 2.338 54.262 52.037 -0.189 0.000 0.655 475 A CB -0.799 18.101 19.000 -0.166 0.000 0.805 475 A HN 0.585 nan 8.150 nan 0.000 0.461 476 D N -1.455 118.723 120.400 -0.370 0.000 2.363 476 D HA -0.028 4.612 4.640 0.000 0.000 0.220 476 D C 0.873 176.968 176.300 -0.342 0.000 0.994 476 D CA 1.053 54.830 54.000 -0.371 0.000 0.890 476 D CB 0.121 40.682 40.800 -0.399 0.000 0.906 476 D HN 0.418 nan 8.370 nan 0.000 0.530 477 D N -1.136 118.978 120.400 -0.476 0.000 2.348 477 D HA 0.019 4.659 4.640 0.000 0.000 0.283 477 D C -0.457 175.452 176.300 -0.651 0.000 1.096 477 D CA 0.002 53.579 54.000 -0.705 0.000 0.863 477 D CB 0.451 40.444 40.800 -1.344 0.000 1.465 477 D HN 0.101 nan 8.370 nan 0.000 0.515 478 D N 0.704 120.826 120.400 -0.464 0.000 2.427 478 D HA 0.084 4.724 4.640 0.000 0.000 0.226 478 D C 1.329 177.567 176.300 -0.103 0.000 1.076 478 D CA -0.173 53.731 54.000 -0.160 0.000 0.849 478 D CB 1.101 41.907 40.800 0.010 0.000 1.052 478 D HN -0.165 nan 8.370 nan 0.000 0.515 479 S N 2.550 118.205 115.700 -0.075 0.000 2.500 479 S HA -0.144 4.327 4.470 0.000 0.000 0.239 479 S C 1.526 176.104 174.600 -0.035 0.000 0.989 479 S CA 0.674 58.838 58.200 -0.059 0.000 0.951 479 S CB -0.062 63.112 63.200 -0.042 0.000 0.759 479 S HN 0.418 nan 8.310 nan 0.000 0.523 480 A N -0.004 122.806 122.820 -0.016 0.000 2.423 480 A HA 0.434 4.754 4.320 0.000 0.000 0.246 480 A C 1.768 179.353 177.584 0.001 0.000 1.278 480 A CA 0.307 52.343 52.037 -0.002 0.000 0.903 480 A CB -0.254 18.756 19.000 0.016 0.000 0.997 480 A HN 0.483 nan 8.150 nan 0.000 0.510 481 T N -0.604 113.942 114.554 -0.014 0.000 3.045 481 T HA 0.403 4.753 4.350 0.000 0.000 0.239 481 T C 1.022 175.710 174.700 -0.020 0.000 1.008 481 T CA 0.969 63.065 62.100 -0.007 0.000 1.143 481 T CB -0.088 68.778 68.868 -0.004 0.000 0.894 481 T HN 1.460 nan 8.240 nan 0.000 0.451 482 G N 1.479 110.251 108.800 -0.047 0.000 3.273 482 G HA2 0.142 4.102 3.960 0.000 0.000 0.325 482 G HA3 0.142 4.102 3.960 0.000 0.000 0.325 482 G C 0.203 175.077 174.900 -0.042 0.000 0.960 482 G CA -0.373 44.697 45.100 -0.050 0.000 0.808 482 G HN 0.642 nan 8.290 nan 0.000 0.387 483 G N 2.409 111.171 108.800 -0.065 0.000 2.494 483 G HA2 0.786 4.746 3.960 0.000 0.000 0.270 483 G HA3 0.786 4.746 3.960 0.000 0.000 0.270 483 G C -2.064 172.839 174.900 0.005 0.000 1.423 483 G CA -0.723 44.365 45.100 -0.019 0.000 1.055 483 G HN 0.655 nan 8.290 nan 0.000 0.536 484 P HA 0.209 nan 4.420 nan 0.000 0.276 484 P C -1.116 176.076 177.300 -0.180 0.000 1.253 484 P CA -0.136 62.941 63.100 -0.038 0.000 0.766 484 P CB 1.091 32.920 31.700 0.216 0.000 0.845 485 D N 3.097 123.277 120.400 -0.366 0.000 2.411 485 D HA 0.127 4.767 4.640 0.000 0.000 0.225 485 D C 0.926 177.002 176.300 -0.374 0.000 1.156 485 D CA -0.124 53.707 54.000 -0.281 0.000 0.874 485 D CB 0.266 40.940 40.800 -0.210 0.000 1.034 485 D HN 0.158 nan 8.370 nan 0.000 0.502 486 L N 2.915 124.019 121.223 -0.199 0.000 2.023 486 L HA -0.125 4.215 4.340 0.000 0.000 0.205 486 L C 2.424 179.259 176.870 -0.059 0.000 1.073 486 L CA 0.517 55.303 54.840 -0.089 0.000 0.745 486 L CB -0.552 41.526 42.059 0.031 0.000 0.900 486 L HN 0.307 nan 8.230 nan 0.000 0.435 487 V N -0.165 119.721 119.914 -0.047 0.000 2.363 487 V HA -0.349 3.771 4.120 0.000 0.000 0.254 487 V C 2.457 178.529 176.094 -0.037 0.000 1.074 487 V CA 2.197 64.479 62.300 -0.030 0.000 1.069 487 V CB -0.808 30.998 31.823 -0.028 0.000 0.659 487 V HN 0.454 nan 8.190 nan 0.000 0.455 488 R N -0.672 119.785 120.500 -0.071 0.000 2.307 488 R HA 0.305 4.645 4.340 0.000 0.000 0.200 488 R C 1.348 177.606 176.300 -0.070 0.000 0.893 488 R CA 0.690 56.752 56.100 -0.063 0.000 1.042 488 R CB 0.865 31.123 30.300 -0.071 0.000 1.059 488 R HN 0.589 nan 8.270 nan 0.000 0.530 489 G N 1.814 110.538 108.800 -0.127 0.000 2.248 489 G HA2 -0.170 3.791 3.960 0.000 0.000 0.252 489 G HA3 -0.170 3.791 3.960 0.000 0.000 0.252 489 G C -0.336 174.469 174.900 -0.160 0.000 1.085 489 G CA -0.153 44.900 45.100 -0.079 0.000 0.845 489 G HN 0.144 nan 8.290 nan 0.000 0.494 490 I N 0.107 120.415 120.570 -0.436 0.000 2.389 490 I HA 0.635 4.805 4.170 0.000 0.000 0.288 490 I C -0.234 175.560 176.117 -0.538 0.000 0.999 490 I CA -0.829 60.287 61.300 -0.307 0.000 1.129 490 I CB 1.010 38.903 38.000 -0.179 0.000 1.288 490 I HN 0.024 nan 8.210 nan 0.000 0.444 491 F N 5.920 125.876 119.950 0.011 0.000 2.563 491 F HA 0.541 5.068 4.527 0.000 0.000 0.316 491 F C -2.099 173.709 175.800 0.013 0.000 1.076 491 F CA -2.368 55.642 58.000 0.017 0.000 0.921 491 F CB 1.396 40.404 39.000 0.014 0.000 1.209 491 F HN 0.234 nan 8.300 nan 0.000 0.462 492 P HA 0.063 nan 4.420 nan 0.000 0.265 492 P C -0.285 177.075 177.300 0.100 0.000 1.187 492 P CA -0.083 63.089 63.100 0.120 0.000 0.766 492 P CB 0.304 32.078 31.700 0.124 0.000 0.820 493 T N -0.331 114.255 114.554 0.052 0.000 2.899 493 T HA 0.729 5.079 4.350 0.000 0.000 0.284 493 T C -0.275 174.443 174.700 0.028 0.000 1.004 493 T CA -0.660 61.456 62.100 0.025 0.000 1.043 493 T CB 1.121 69.975 68.868 -0.023 0.000 1.013 493 T HN 0.475 nan 8.240 nan 0.000 0.518 494 A N 1.045 123.879 122.820 0.022 0.000 2.572 494 A HA 0.743 5.063 4.320 0.000 0.000 0.295 494 A C -1.200 176.401 177.584 0.029 0.000 1.072 494 A CA -0.820 51.238 52.037 0.035 0.000 0.691 494 A CB 1.881 20.905 19.000 0.040 0.000 1.291 494 A HN 0.924 nan 8.150 nan 0.000 0.404 495 V N 1.965 121.908 119.914 0.050 0.000 2.760 495 V HA 0.508 4.628 4.120 0.000 0.000 0.309 495 V C -0.734 175.410 176.094 0.082 0.000 1.077 495 V CA -0.244 62.088 62.300 0.053 0.000 0.910 495 V CB 1.763 33.620 31.823 0.056 0.000 1.008 495 V HN 0.765 nan 8.190 nan 0.000 0.424 496 I N 5.078 125.694 120.570 0.076 0.000 2.603 496 I HA 0.599 4.769 4.170 0.000 0.000 0.300 496 I C -0.884 175.291 176.117 0.096 0.000 1.017 496 I CA -0.724 60.649 61.300 0.122 0.000 1.098 496 I CB 2.139 40.213 38.000 0.123 0.000 1.279 496 I HN 0.416 nan 8.210 nan 0.000 0.437 497 I N 4.181 124.828 120.570 0.129 0.000 2.499 497 I HA 0.388 4.558 4.170 0.000 0.000 0.288 497 I C -1.275 174.844 176.117 0.003 0.000 1.048 497 I CA -0.551 60.790 61.300 0.068 0.000 1.062 497 I CB 1.789 39.871 38.000 0.137 0.000 1.238 497 I HN 0.568 nan 8.210 nan 0.000 0.426 498 D N 4.601 124.898 120.400 -0.172 0.000 2.781 498 D HA 0.487 5.127 4.640 0.000 0.000 0.295 498 D C 0.831 176.643 176.300 -0.814 0.000 1.143 498 D CA -0.634 53.101 54.000 -0.442 0.000 1.076 498 D CB 1.042 41.769 40.800 -0.122 0.000 1.444 498 D HN 0.385 nan 8.370 nan 0.000 0.567 499 A N -0.304 122.017 122.820 -0.832 0.000 2.032 499 A HA -0.212 4.108 4.320 0.000 0.000 0.221 499 A C 1.464 178.999 177.584 -0.081 0.000 1.165 499 A CA 1.980 53.716 52.037 -0.502 0.000 0.645 499 A CB -0.834 18.081 19.000 -0.141 0.000 0.807 499 A HN 0.546 nan 8.150 nan 0.000 0.453 500 D N -1.229 119.113 120.400 -0.097 0.000 2.183 500 D HA 0.302 4.942 4.640 0.000 0.000 0.203 500 D C 1.181 177.414 176.300 -0.112 0.000 0.969 500 D CA 1.571 55.544 54.000 -0.044 0.000 0.842 500 D CB 0.181 40.950 40.800 -0.052 0.000 0.957 500 D HN 0.603 nan 8.370 nan 0.000 0.484 501 G N -0.933 107.738 108.800 -0.215 0.000 2.352 501 G HA2 0.415 4.375 3.960 0.000 0.000 0.283 501 G HA3 0.415 4.375 3.960 0.000 0.000 0.283 501 G C -1.722 173.009 174.900 -0.282 0.000 1.308 501 G CA -0.217 44.593 45.100 -0.483 0.000 0.892 501 G HN 0.254 nan 8.290 nan 0.000 0.504 502 A N -0.779 121.885 122.820 -0.260 0.000 2.303 502 A HA 0.870 5.190 4.320 0.000 0.000 0.320 502 A C -0.463 177.076 177.584 -0.076 0.000 1.192 502 A CA -0.538 51.437 52.037 -0.104 0.000 0.821 502 A CB 1.594 20.560 19.000 -0.057 0.000 1.188 502 A HN 1.741 nan 8.150 nan 0.000 0.492 503 V N 2.199 122.092 119.914 -0.034 0.000 2.925 503 V HA 0.288 4.408 4.120 0.000 0.000 0.311 503 V C -0.820 175.271 176.094 -0.006 0.000 1.104 503 V CA -1.044 61.240 62.300 -0.026 0.000 0.954 503 V CB 2.226 34.030 31.823 -0.031 0.000 1.022 503 V HN 0.917 nan 8.190 nan 0.000 0.427 504 D N 2.154 122.550 120.400 -0.007 0.000 2.417 504 D HA 0.156 4.796 4.640 0.000 0.000 0.250 504 D C -0.143 176.154 176.300 -0.005 0.000 1.166 504 D CA 0.228 54.226 54.000 -0.004 0.000 0.881 504 D CB 1.798 42.593 40.800 -0.009 0.000 1.164 504 D HN 0.227 nan 8.370 nan 0.000 0.467 505 V N 5.456 125.370 119.914 -0.001 0.000 2.470 505 V HA 0.117 4.237 4.120 0.000 0.000 0.276 505 V C -1.866 174.220 176.094 -0.013 0.000 1.040 505 V CA -1.285 61.011 62.300 -0.008 0.000 1.008 505 V CB 0.718 32.538 31.823 -0.004 0.000 0.990 505 V HN 0.374 nan 8.190 nan 0.000 0.477 506 P HA 0.138 nan 4.420 nan 0.000 0.271 506 P C 0.913 178.191 177.300 -0.037 0.000 1.216 506 P CA -0.368 62.718 63.100 -0.023 0.000 0.771 506 P CB 0.502 32.186 31.700 -0.027 0.000 0.864 507 E N 1.065 121.249 120.200 -0.026 0.000 2.219 507 E HA -0.228 4.122 4.350 0.000 0.000 0.198 507 E C 1.063 177.579 176.600 -0.140 0.000 0.998 507 E CA 1.513 57.886 56.400 -0.045 0.000 0.818 507 E CB -0.710 29.008 29.700 0.029 0.000 0.741 507 E HN 0.299 nan 8.360 nan 0.000 0.477 508 S N 1.515 117.152 115.700 -0.105 0.000 2.377 508 S HA -0.280 4.190 4.470 0.000 0.000 0.224 508 S C 1.977 176.486 174.600 -0.152 0.000 1.042 508 S CA 1.747 59.873 58.200 -0.123 0.000 1.086 508 S CB -0.456 62.700 63.200 -0.074 0.000 0.995 508 S HN 0.329 nan 8.310 nan 0.000 0.428 509 R N 0.682 121.114 120.500 -0.114 0.000 2.189 509 R HA 0.098 4.438 4.340 0.000 0.000 0.223 509 R C 2.044 178.266 176.300 -0.131 0.000 1.092 509 R CA 0.742 56.778 56.100 -0.108 0.000 0.989 509 R CB -0.262 29.992 30.300 -0.077 0.000 0.876 509 R HN 0.460 nan 8.270 nan 0.000 0.457 510 I N -0.106 120.373 120.570 -0.152 0.000 2.235 510 I HA -0.140 4.030 4.170 0.000 0.000 0.241 510 I C 2.497 178.419 176.117 -0.324 0.000 1.085 510 I CA 1.026 62.230 61.300 -0.159 0.000 1.378 510 I CB -0.464 37.485 38.000 -0.084 0.000 1.076 510 I HN 0.179 nan 8.210 nan 0.000 0.415 511 A N 0.592 123.027 122.820 -0.642 0.000 1.892 511 A HA -0.309 4.011 4.320 0.000 0.000 0.218 511 A C 2.315 179.558 177.584 -0.569 0.000 1.188 511 A CA 2.253 53.530 52.037 -1.266 0.000 0.631 511 A CB -0.834 17.329 19.000 -1.394 0.000 0.822 511 A HN 0.536 nan 8.150 nan 0.000 0.447 512 E N -0.314 119.683 120.200 -0.338 0.000 2.033 512 E HA -0.221 4.129 4.350 0.000 0.000 0.199 512 E C 2.023 178.535 176.600 -0.146 0.000 1.011 512 E CA 1.431 57.718 56.400 -0.187 0.000 0.815 512 E CB -0.278 29.337 29.700 -0.141 0.000 0.755 512 E HN 0.592 nan 8.360 nan 0.000 0.451 513 L N 0.431 121.570 121.223 -0.140 0.000 2.043 513 L HA -0.247 4.093 4.340 0.000 0.000 0.212 513 L C 2.663 179.481 176.870 -0.086 0.000 1.075 513 L CA 1.308 56.090 54.840 -0.097 0.000 0.752 513 L CB -0.450 41.563 42.059 -0.077 0.000 0.891 513 L HN 0.287 nan 8.230 nan 0.000 0.432 514 A N -0.016 122.751 122.820 -0.089 0.000 1.873 514 A HA -0.267 4.053 4.320 0.000 0.000 0.218 514 A C 2.314 179.871 177.584 -0.045 0.000 1.193 514 A CA 1.924 53.954 52.037 -0.012 0.000 0.629 514 A CB -0.603 18.481 19.000 0.140 0.000 0.826 514 A HN 0.372 nan 8.150 nan 0.000 0.447 515 R N -0.652 119.824 120.500 -0.039 0.000 2.096 515 R HA -0.099 4.241 4.340 0.000 0.000 0.235 515 R C 2.503 178.763 176.300 -0.066 0.000 1.127 515 R CA 1.106 57.187 56.100 -0.032 0.000 0.968 515 R CB -0.621 29.667 30.300 -0.020 0.000 0.861 515 R HN 0.547 nan 8.270 nan 0.000 0.440 516 A N 2.106 124.880 122.820 -0.076 0.000 1.869 516 A HA -0.211 4.109 4.320 0.000 0.000 0.218 516 A C 2.122 179.646 177.584 -0.100 0.000 1.203 516 A CA 1.723 53.714 52.037 -0.076 0.000 0.638 516 A CB -0.535 18.423 19.000 -0.071 0.000 0.831 516 A HN 0.141 nan 8.150 nan 0.000 0.450 517 I N -0.153 120.332 120.570 -0.141 0.000 2.226 517 I HA -0.220 3.950 4.170 0.000 0.000 0.245 517 I C 2.429 178.360 176.117 -0.311 0.000 1.100 517 I CA 1.297 62.463 61.300 -0.223 0.000 1.374 517 I CB -1.501 36.319 38.000 -0.299 0.000 1.057 517 I HN 0.330 nan 8.210 nan 0.000 0.413 518 I N 0.969 121.357 120.570 -0.303 0.000 2.202 518 I HA -0.241 3.929 4.170 0.000 0.000 0.242 518 I C 2.551 178.603 176.117 -0.109 0.000 1.091 518 I CA 1.354 62.510 61.300 -0.240 0.000 1.368 518 I CB -0.393 37.539 38.000 -0.113 0.000 1.058 518 I HN 0.211 nan 8.210 nan 0.000 0.410 519 E N 0.816 120.969 120.200 -0.079 0.000 2.047 519 E HA -0.188 4.162 4.350 0.000 0.000 0.191 519 E C 2.327 178.902 176.600 -0.042 0.000 0.987 519 E CA 1.742 58.116 56.400 -0.044 0.000 0.799 519 E CB -0.127 29.552 29.700 -0.035 0.000 0.752 519 E HN 0.511 nan 8.360 nan 0.000 0.449 520 S N 0.976 116.643 115.700 -0.056 0.000 2.383 520 S HA -0.185 4.285 4.470 0.000 0.000 0.229 520 S C 1.950 176.531 174.600 -0.032 0.000 1.030 520 S CA 0.930 59.105 58.200 -0.042 0.000 1.002 520 S CB -0.227 62.944 63.200 -0.048 0.000 0.829 520 S HN 0.136 nan 8.310 nan 0.000 0.467 521 R N 0.953 121.426 120.500 -0.046 0.000 2.115 521 R HA 0.169 4.510 4.340 0.000 0.000 0.226 521 R C 1.718 178.021 176.300 0.006 0.000 1.100 521 R CA 0.674 56.767 56.100 -0.011 0.000 0.980 521 R CB -0.360 29.938 30.300 -0.004 0.000 0.875 521 R HN 0.470 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.205 58.200 0.008 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517