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_J 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 0.059 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.898 68.868 0.051 0.000 0.612 302 T N 3.050 117.641 114.554 0.063 0.000 3.483 302 T HA 0.493 4.843 4.350 0.001 0.000 0.329 302 T C -0.926 173.819 174.700 0.076 0.000 1.014 302 T CA -0.663 61.482 62.100 0.075 0.000 1.056 302 T CB 0.625 69.543 68.868 0.084 0.000 1.090 302 T HN 0.455 nan 8.240 nan 0.000 0.460 303 I N 2.931 123.550 120.570 0.080 0.000 2.562 303 I HA 0.762 4.932 4.170 0.001 0.000 0.301 303 I C -0.190 175.981 176.117 0.090 0.000 1.003 303 I CA -1.149 60.203 61.300 0.086 0.000 1.127 303 I CB 1.712 39.768 38.000 0.093 0.000 1.304 303 I HN 0.379 nan 8.210 nan 0.000 0.446 304 V N 4.085 124.059 119.914 0.099 0.000 2.888 304 V HA 0.875 4.995 4.120 0.001 0.000 0.309 304 V C -0.974 175.193 176.094 0.121 0.000 1.114 304 V CA -0.336 62.029 62.300 0.107 0.000 0.940 304 V CB 2.053 33.945 31.823 0.116 0.000 1.021 304 V HN 0.972 nan 8.190 nan 0.000 0.426 305 A N 6.333 129.229 122.820 0.127 0.000 2.365 305 A HA 0.946 5.266 4.320 0.001 0.000 0.318 305 A C -1.499 176.183 177.584 0.164 0.000 1.091 305 A CA -0.636 51.488 52.037 0.145 0.000 0.763 305 A CB 1.619 20.704 19.000 0.142 0.000 1.248 305 A HN 0.893 nan 8.150 nan 0.000 0.442 306 L N 1.112 122.451 121.223 0.192 0.000 2.381 306 L HA 0.557 4.897 4.340 0.001 0.000 0.268 306 L C -0.243 176.783 176.870 0.259 0.000 0.997 306 L CA -0.611 54.370 54.840 0.235 0.000 0.818 306 L CB 2.455 44.678 42.059 0.272 0.000 1.310 306 L HN 0.793 nan 8.230 nan 0.000 0.416 307 K N 2.657 123.218 120.400 0.268 0.000 2.307 307 K HA 0.477 4.797 4.320 0.001 0.000 0.263 307 K C -1.516 175.262 176.600 0.296 0.000 0.973 307 K CA -0.481 55.927 56.287 0.201 0.000 0.846 307 K CB 1.163 33.750 32.500 0.145 0.000 1.100 307 K HN 0.431 nan 8.250 nan 0.000 0.438 308 Y N 2.085 122.473 120.300 0.146 0.000 2.633 308 Y HA 0.541 5.092 4.550 0.001 0.000 0.339 308 Y C -2.075 173.870 175.900 0.075 0.000 1.045 308 Y CA -2.575 55.579 58.100 0.089 0.000 1.098 308 Y CB 0.555 39.053 38.460 0.064 0.000 1.296 308 Y HN 0.404 nan 8.280 nan 0.000 0.494 309 P HA -0.232 nan 4.420 nan 0.000 0.216 309 P C 1.533 178.829 177.300 -0.007 0.000 1.167 309 P CA 2.985 66.131 63.100 0.076 0.000 0.914 309 P CB -0.461 31.321 31.700 0.137 0.000 0.793 310 G N -0.961 107.880 108.800 0.068 0.000 2.446 310 G HA2 0.093 4.053 3.960 0.001 0.000 0.217 310 G HA3 0.093 4.053 3.960 0.001 0.000 0.217 310 G C 0.975 175.775 174.900 -0.167 0.000 1.168 310 G CA 1.397 46.520 45.100 0.039 0.000 0.771 310 G HN 0.672 nan 8.290 nan 0.000 0.551 311 G N -1.667 106.619 108.800 -0.856 0.000 2.704 311 G HA2 0.496 4.456 3.960 0.001 0.000 0.118 311 G HA3 0.496 4.456 3.960 0.001 0.000 0.118 311 G C -1.335 173.174 174.900 -0.651 0.000 1.197 311 G CA 0.345 45.209 45.100 -0.393 0.000 1.152 311 G HN 1.030 nan 8.290 nan 0.000 0.571 312 V N -1.804 118.016 119.914 -0.156 0.000 2.823 312 V HA 0.888 5.008 4.120 0.001 0.000 0.312 312 V C -0.649 175.610 176.094 0.275 0.000 1.072 312 V CA -1.017 61.325 62.300 0.069 0.000 0.937 312 V CB 1.310 33.193 31.823 0.100 0.000 1.013 312 V HN 1.230 nan 8.190 nan 0.000 0.430 313 V N 4.931 125.036 119.914 0.319 0.000 2.680 313 V HA 0.841 4.961 4.120 0.001 0.000 0.309 313 V C -0.551 175.654 176.094 0.184 0.000 1.052 313 V CA -0.638 61.810 62.300 0.248 0.000 0.908 313 V CB 1.887 33.846 31.823 0.226 0.000 1.001 313 V HN 1.170 nan 8.190 nan 0.000 0.431 314 M N 6.228 125.915 119.600 0.146 0.000 2.326 314 M HA 0.873 5.354 4.480 0.001 0.000 0.292 314 M C -1.291 175.070 176.300 0.101 0.000 1.081 314 M CA -0.278 55.099 55.300 0.128 0.000 0.919 314 M CB 1.928 34.608 32.600 0.132 0.000 1.634 314 M HN 0.928 nan 8.290 nan 0.000 0.451 315 A N 2.989 125.867 122.820 0.097 0.000 2.520 315 A HA 0.934 5.255 4.320 0.001 0.000 0.298 315 A C -0.958 176.673 177.584 0.080 0.000 1.051 315 A CA -0.346 51.738 52.037 0.079 0.000 0.690 315 A CB 1.800 20.848 19.000 0.080 0.000 1.281 315 A HN 1.039 nan 8.150 nan 0.000 0.402 316 G N 0.929 109.767 108.800 0.063 0.000 2.667 316 G HA2 0.562 4.522 3.960 0.001 0.000 0.298 316 G HA3 0.562 4.522 3.960 0.001 0.000 0.298 316 G C -0.642 174.288 174.900 0.050 0.000 1.377 316 G CA -0.064 45.074 45.100 0.062 0.000 0.964 316 G HN 1.060 nan 8.290 nan 0.000 0.493 317 D N -0.670 119.761 120.400 0.052 0.000 2.273 317 D HA 0.172 4.813 4.640 0.001 0.000 0.247 317 D C 1.015 177.329 176.300 0.024 0.000 1.313 317 D CA -0.196 53.829 54.000 0.042 0.000 0.974 317 D CB 0.564 41.385 40.800 0.035 0.000 1.157 317 D HN 0.457 nan 8.370 nan 0.000 0.533 318 R N -1.561 118.946 120.500 0.013 0.000 2.566 318 R HA 0.234 4.575 4.340 0.001 0.000 0.388 318 R C 0.215 176.514 176.300 -0.001 0.000 0.989 318 R CA -0.692 55.409 56.100 0.003 0.000 1.164 318 R CB -0.296 30.001 30.300 -0.005 0.000 1.459 318 R HN 0.302 nan 8.270 nan 0.000 0.553 319 R N 1.855 122.354 120.500 -0.002 0.000 2.738 319 R HA 0.174 4.515 4.340 0.001 0.000 0.268 319 R C -0.643 175.659 176.300 0.003 0.000 1.062 319 R CA 0.425 56.521 56.100 -0.006 0.000 1.158 319 R CB 0.750 31.044 30.300 -0.011 0.000 1.046 319 R HN 0.106 nan 8.270 nan 0.000 0.493 320 S N 1.702 117.402 115.700 0.000 0.000 2.750 320 S HA 0.248 4.719 4.470 0.001 0.000 0.276 320 S C -1.305 173.296 174.600 0.001 0.000 1.165 320 S CA -0.609 57.594 58.200 0.005 0.000 1.047 320 S CB 1.187 64.391 63.200 0.007 0.000 1.056 320 S HN 0.695 nan 8.310 nan 0.000 0.481 321 T N 3.278 117.835 114.554 0.004 0.000 2.859 321 T HA 0.529 4.879 4.350 0.001 0.000 0.281 321 T C -0.904 173.797 174.700 0.002 0.000 1.005 321 T CA -0.331 61.769 62.100 0.001 0.000 1.025 321 T CB 1.323 70.193 68.868 0.002 0.000 0.977 321 T HN 0.739 nan 8.240 nan 0.000 0.458 322 Q N 3.749 123.549 119.800 -0.000 0.000 2.533 322 Q HA 0.504 4.845 4.340 0.001 0.000 0.251 322 Q C 0.358 176.357 176.000 -0.001 0.000 0.966 322 Q CA 0.012 55.815 55.803 -0.000 0.000 0.714 322 Q CB 0.420 29.157 28.738 -0.002 0.000 1.284 322 Q HN 1.188 nan 8.270 nan 0.000 0.478 323 G N 3.997 112.797 108.800 0.001 0.000 2.509 323 G HA2 -0.356 3.604 3.960 0.001 0.000 0.256 323 G HA3 -0.356 3.604 3.960 0.001 0.000 0.256 323 G C -0.155 174.745 174.900 0.000 0.000 1.152 323 G CA 0.097 45.198 45.100 0.000 0.000 0.951 323 G HN 0.886 nan 8.290 nan 0.000 0.559 324 N N -0.221 118.478 118.700 -0.002 0.000 2.538 324 N HA 0.472 5.212 4.740 0.001 0.000 0.291 324 N C 0.249 175.755 175.510 -0.006 0.000 1.323 324 N CA -0.109 52.938 53.050 -0.004 0.000 0.934 324 N CB 0.609 39.094 38.487 -0.003 0.000 1.255 324 N HN 0.696 nan 8.380 nan 0.000 0.509 325 M N 1.548 121.145 119.600 -0.006 0.000 2.204 325 M HA 0.376 4.856 4.480 0.001 0.000 0.293 325 M C -1.552 174.744 176.300 -0.008 0.000 0.994 325 M CA -0.726 54.570 55.300 -0.008 0.000 0.925 325 M CB 1.722 34.319 32.600 -0.006 0.000 1.577 325 M HN -0.018 nan 8.290 nan 0.000 0.439 326 I N 3.769 124.333 120.570 -0.011 0.000 2.752 326 I HA 0.022 4.192 4.170 0.001 0.000 0.287 326 I C 0.982 177.094 176.117 -0.009 0.000 1.188 326 I CA 0.869 62.162 61.300 -0.012 0.000 1.427 326 I CB 1.268 39.258 38.000 -0.017 0.000 1.365 326 I HN 0.836 nan 8.210 nan 0.000 0.585 327 S N 2.131 117.827 115.700 -0.007 0.000 2.960 327 S HA 0.602 5.073 4.470 0.001 0.000 0.256 327 S C 0.105 174.703 174.600 -0.004 0.000 1.017 327 S CA -0.005 58.192 58.200 -0.005 0.000 1.144 327 S CB 0.205 63.404 63.200 -0.003 0.000 1.109 327 S HN 0.981 nan 8.310 nan 0.000 0.638 328 G N 1.500 110.297 108.800 -0.006 0.000 2.556 328 G HA2 0.539 4.499 3.960 0.001 0.000 0.294 328 G HA3 0.539 4.499 3.960 0.001 0.000 0.294 328 G C -0.638 174.255 174.900 -0.011 0.000 1.516 328 G CA -0.994 44.102 45.100 -0.005 0.000 0.824 328 G HN 0.232 nan 8.290 nan 0.000 0.535 329 R N -0.238 120.253 120.500 -0.015 0.000 2.504 329 R HA 0.279 4.620 4.340 0.001 0.000 0.396 329 R C -0.491 175.793 176.300 -0.026 0.000 0.896 329 R CA 0.071 56.156 56.100 -0.026 0.000 1.152 329 R CB 0.728 31.007 30.300 -0.035 0.000 1.681 329 R HN 0.479 nan 8.270 nan 0.000 0.537 330 D N 0.201 120.592 120.400 -0.014 0.000 2.615 330 D HA 0.044 4.685 4.640 0.001 0.000 0.274 330 D C -0.093 176.204 176.300 -0.006 0.000 1.512 330 D CA -0.233 53.760 54.000 -0.011 0.000 0.803 330 D CB 0.200 40.995 40.800 -0.009 0.000 1.182 330 D HN -0.072 nan 8.370 nan 0.000 0.473 331 V N 1.870 121.782 119.914 -0.002 0.000 2.521 331 V HA 0.146 4.267 4.120 0.001 0.000 0.286 331 V C 1.013 177.094 176.094 -0.021 0.000 1.034 331 V CA -0.346 61.956 62.300 0.005 0.000 1.045 331 V CB 0.594 32.430 31.823 0.021 0.000 0.974 331 V HN 0.048 nan 8.190 nan 0.000 0.480 332 R N 4.671 125.138 120.500 -0.055 0.000 2.345 332 R HA 0.168 4.508 4.340 0.001 0.000 0.331 332 R C 0.571 176.746 176.300 -0.209 0.000 1.067 332 R CA -0.005 55.977 56.100 -0.196 0.000 0.962 332 R CB 0.406 30.496 30.300 -0.351 0.000 0.987 332 R HN 0.689 nan 8.270 nan 0.000 0.451 333 K N 0.765 121.087 120.400 -0.130 0.000 2.352 333 K HA 0.136 4.456 4.320 0.001 0.000 0.194 333 K C 0.305 176.914 176.600 0.015 0.000 1.038 333 K CA 0.353 56.643 56.287 0.005 0.000 1.023 333 K CB 0.865 33.393 32.500 0.047 0.000 0.840 333 K HN 0.165 nan 8.250 nan 0.000 0.519 334 V N 1.595 121.420 119.914 -0.148 0.000 2.495 334 V HA 0.345 4.465 4.120 0.001 0.000 0.298 334 V C -1.118 174.847 176.094 -0.215 0.000 1.031 334 V CA -0.890 61.383 62.300 -0.044 0.000 0.871 334 V CB 0.912 32.736 31.823 0.003 0.000 0.988 334 V HN 0.021 nan 8.190 nan 0.000 0.432 335 Y N 3.148 123.489 120.300 0.068 0.000 2.512 335 Y HA 0.603 5.153 4.550 0.001 0.000 0.348 335 Y C 0.139 176.072 175.900 0.054 0.000 0.990 335 Y CA -0.945 57.190 58.100 0.057 0.000 1.033 335 Y CB 1.865 40.362 38.460 0.061 0.000 1.259 335 Y HN 0.443 nan 8.280 nan 0.000 0.461 336 I N 2.628 123.313 120.570 0.192 0.000 2.379 336 I HA 0.091 4.261 4.170 0.001 0.000 0.290 336 I C 0.510 176.682 176.117 0.092 0.000 1.063 336 I CA 0.192 61.560 61.300 0.113 0.000 1.351 336 I CB 1.131 39.166 38.000 0.058 0.000 1.410 336 I HN 0.827 nan 8.210 nan 0.000 0.505 337 T N 3.533 118.119 114.554 0.054 0.000 2.852 337 T HA -0.009 4.341 4.350 0.001 0.000 0.256 337 T C 0.313 174.961 174.700 -0.087 0.000 1.038 337 T CA 0.644 62.715 62.100 -0.048 0.000 1.141 337 T CB -0.083 68.699 68.868 -0.144 0.000 0.869 337 T HN 0.831 nan 8.240 nan 0.000 0.439 338 D N -0.466 119.905 120.400 -0.048 0.000 2.825 338 D HA 0.154 4.794 4.640 0.001 0.000 0.327 338 D C -0.138 176.142 176.300 -0.033 0.000 1.277 338 D CA -0.589 53.389 54.000 -0.036 0.000 0.950 338 D CB 0.135 40.915 40.800 -0.033 0.000 1.438 338 D HN -0.230 nan 8.370 nan 0.000 0.526 339 D N -0.860 119.498 120.400 -0.069 0.000 2.191 339 D HA -0.205 4.435 4.640 0.001 0.000 0.195 339 D C 0.508 176.538 176.300 -0.451 0.000 1.003 339 D CA 1.820 55.661 54.000 -0.264 0.000 0.867 339 D CB -0.037 40.586 40.800 -0.295 0.000 0.926 339 D HN 0.430 nan 8.370 nan 0.000 0.450 340 Y N -0.684 119.645 120.300 0.048 0.000 2.682 340 Y HA 0.231 4.781 4.550 0.000 0.000 0.251 340 Y C -0.002 175.977 175.900 0.131 0.000 1.172 340 Y CA -0.241 57.911 58.100 0.086 0.000 1.186 340 Y CB 1.021 39.547 38.460 0.110 0.000 1.216 340 Y HN -0.286 nan 8.280 nan 0.000 0.540 341 T N 0.679 115.352 114.554 0.198 0.000 2.928 341 T HA 0.795 5.145 4.350 0.001 0.000 0.296 341 T C -0.549 174.236 174.700 0.142 0.000 1.000 341 T CA -0.714 61.509 62.100 0.204 0.000 0.989 341 T CB 1.703 70.672 68.868 0.168 0.000 1.005 341 T HN 0.131 nan 8.240 nan 0.000 0.442 342 A N 1.982 124.906 122.820 0.174 0.000 2.365 342 A HA 0.905 5.225 4.320 0.001 0.000 0.318 342 A C -0.186 177.513 177.584 0.191 0.000 1.091 342 A CA -0.885 51.249 52.037 0.161 0.000 0.763 342 A CB 1.861 20.946 19.000 0.140 0.000 1.248 342 A HN 0.719 nan 8.150 nan 0.000 0.442 343 T N 0.814 115.490 114.554 0.203 0.000 2.928 343 T HA 0.630 4.980 4.350 0.001 0.000 0.296 343 T C -0.052 174.779 174.700 0.217 0.000 1.000 343 T CA 0.242 62.464 62.100 0.202 0.000 0.989 343 T CB 0.827 69.826 68.868 0.219 0.000 1.005 343 T HN 1.368 nan 8.240 nan 0.000 0.442 344 G N 3.552 112.457 108.800 0.175 0.000 2.400 344 G HA2 0.693 4.653 3.960 0.001 0.000 0.333 344 G HA3 0.693 4.653 3.960 0.001 0.000 0.333 344 G C -1.035 173.957 174.900 0.154 0.000 1.143 344 G CA -0.858 44.347 45.100 0.175 0.000 0.914 344 G HN 0.824 nan 8.290 nan 0.000 0.480 345 I N -0.233 120.439 120.570 0.171 0.000 2.534 345 I HA 0.758 4.928 4.170 0.001 0.000 0.288 345 I C 0.153 176.349 176.117 0.131 0.000 1.077 345 I CA -1.593 59.800 61.300 0.155 0.000 1.051 345 I CB 1.469 39.587 38.000 0.196 0.000 1.234 345 I HN 0.645 nan 8.210 nan 0.000 0.425 346 A N 3.485 126.371 122.820 0.110 0.000 2.282 346 A HA 1.054 5.375 4.320 0.001 0.000 0.324 346 A C 0.611 178.238 177.584 0.072 0.000 1.119 346 A CA -0.171 51.917 52.037 0.085 0.000 0.880 346 A CB 0.409 19.455 19.000 0.077 0.000 1.294 346 A HN 2.124 nan 8.150 nan 0.000 0.493 347 G N -1.021 107.811 108.800 0.053 0.000 2.584 347 G HA2 -0.021 3.940 3.960 0.001 0.000 0.229 347 G HA3 -0.021 3.940 3.960 0.001 0.000 0.229 347 G C 0.102 175.013 174.900 0.018 0.000 1.320 347 G CA -0.187 44.934 45.100 0.035 0.000 0.891 347 G HN 1.638 nan 8.290 nan 0.000 0.573 348 T N 1.469 116.021 114.554 -0.003 0.000 2.709 348 T HA 0.348 4.698 4.350 0.001 0.000 0.269 348 T C 1.843 176.525 174.700 -0.031 0.000 1.008 348 T CA 1.222 63.308 62.100 -0.023 0.000 1.194 348 T CB 0.815 69.655 68.868 -0.047 0.000 0.986 348 T HN 1.819 nan 8.240 nan 0.000 0.508 349 A N 3.998 126.810 122.820 -0.014 0.000 1.972 349 A HA 0.066 4.387 4.320 0.001 0.000 0.219 349 A C 2.553 180.122 177.584 -0.025 0.000 1.169 349 A CA 1.539 53.575 52.037 -0.001 0.000 0.635 349 A CB -0.875 18.134 19.000 0.014 0.000 0.810 349 A HN 0.951 nan 8.150 nan 0.000 0.446 350 A N -0.363 122.428 122.820 -0.049 0.000 1.883 350 A HA -0.049 4.271 4.320 0.001 0.000 0.217 350 A C 2.150 179.654 177.584 -0.133 0.000 1.186 350 A CA 2.011 54.005 52.037 -0.073 0.000 0.624 350 A CB -0.911 18.047 19.000 -0.070 0.000 0.822 350 A HN 0.553 nan 8.150 nan 0.000 0.444 351 V N -0.467 119.334 119.914 -0.190 0.000 2.719 351 V HA -0.069 4.052 4.120 0.001 0.000 0.252 351 V C 2.843 178.712 176.094 -0.376 0.000 1.065 351 V CA 1.284 63.356 62.300 -0.379 0.000 1.086 351 V CB -1.411 30.121 31.823 -0.484 0.000 0.700 351 V HN 0.598 nan 8.190 nan 0.000 0.467 352 A N 1.066 123.793 122.820 -0.155 0.000 1.841 352 A HA -0.173 4.147 4.320 0.001 0.000 0.216 352 A C 2.344 179.911 177.584 -0.029 0.000 1.199 352 A CA 2.430 54.456 52.037 -0.019 0.000 0.621 352 A CB -0.931 18.105 19.000 0.059 0.000 0.835 352 A HN 0.352 nan 8.150 nan 0.000 0.445 353 V N 0.445 120.333 119.914 -0.045 0.000 2.594 353 V HA -0.243 3.877 4.120 0.001 0.000 0.253 353 V C 2.456 178.445 176.094 -0.175 0.000 1.069 353 V CA 2.211 64.429 62.300 -0.136 0.000 1.082 353 V CB -0.926 30.882 31.823 -0.025 0.000 0.680 353 V HN 0.762 nan 8.190 nan 0.000 0.469 354 E N -0.016 120.105 120.200 -0.131 0.000 2.046 354 E HA -0.187 4.164 4.350 0.001 0.000 0.190 354 E C 2.202 178.794 176.600 -0.014 0.000 0.982 354 E CA 1.201 57.535 56.400 -0.109 0.000 0.800 354 E CB -0.132 29.473 29.700 -0.159 0.000 0.756 354 E HN 0.447 nan 8.360 nan 0.000 0.449 355 F N 1.416 121.305 119.950 -0.102 0.000 2.025 355 F HA -0.196 4.331 4.527 0.000 0.000 0.297 355 F C 2.603 178.354 175.800 -0.082 0.000 1.132 355 F CA 1.201 59.141 58.000 -0.100 0.000 1.191 355 F CB -1.449 37.479 39.000 -0.120 0.000 0.963 355 F HN 0.139 nan 8.300 nan 0.000 0.481 356 A N 0.013 122.872 122.820 0.065 0.000 1.869 356 A HA -0.306 4.014 4.320 0.001 0.000 0.218 356 A C 2.442 179.968 177.584 -0.096 0.000 1.203 356 A CA 2.459 54.440 52.037 -0.092 0.000 0.638 356 A CB -1.064 17.597 19.000 -0.566 0.000 0.831 356 A HN 0.382 nan 8.150 nan 0.000 0.450 357 R N -0.718 119.674 120.500 -0.179 0.000 2.083 357 R HA -0.151 4.189 4.340 0.001 0.000 0.237 357 R C 2.148 178.435 176.300 -0.021 0.000 1.137 357 R CA 1.926 57.958 56.100 -0.114 0.000 0.951 357 R CB -0.482 29.745 30.300 -0.122 0.000 0.851 357 R HN 0.477 nan 8.270 nan 0.000 0.434 358 L N 0.216 121.455 121.223 0.028 0.000 2.027 358 L HA -0.164 4.177 4.340 0.001 0.000 0.206 358 L C 2.185 179.121 176.870 0.109 0.000 1.074 358 L CA 1.760 56.636 54.840 0.060 0.000 0.745 358 L CB -1.100 41.011 42.059 0.086 0.000 0.898 358 L HN 0.230 nan 8.230 nan 0.000 0.433 359 Y N 1.154 121.437 120.300 -0.028 0.000 2.040 359 Y HA -0.340 4.210 4.550 0.000 0.000 0.275 359 Y C 2.530 178.409 175.900 -0.034 0.000 1.171 359 Y CA 1.840 59.905 58.100 -0.058 0.000 1.123 359 Y CB -1.264 37.132 38.460 -0.107 0.000 0.963 359 Y HN 0.317 nan 8.280 nan 0.000 0.493 360 A N -0.476 122.274 122.820 -0.116 0.000 1.940 360 A HA -0.259 4.062 4.320 0.001 0.000 0.221 360 A C 2.449 179.974 177.584 -0.098 0.000 1.190 360 A CA 2.830 54.758 52.037 -0.183 0.000 0.647 360 A CB -1.454 17.492 19.000 -0.090 0.000 0.821 360 A HN 0.383 nan 8.150 nan 0.000 0.457 361 V N -0.460 119.435 119.914 -0.031 0.000 2.358 361 V HA -0.228 3.892 4.120 0.001 0.000 0.246 361 V C 2.462 178.582 176.094 0.044 0.000 1.047 361 V CA 2.119 64.420 62.300 0.002 0.000 1.035 361 V CB -0.714 31.104 31.823 -0.008 0.000 0.658 361 V HN 0.717 nan 8.190 nan 0.000 0.452 362 E N 0.129 120.360 120.200 0.051 0.000 2.077 362 E HA -0.193 4.157 4.350 0.001 0.000 0.193 362 E C 2.285 178.961 176.600 0.127 0.000 0.989 362 E CA 1.261 57.734 56.400 0.122 0.000 0.800 362 E CB -0.083 29.699 29.700 0.137 0.000 0.746 362 E HN 0.533 nan 8.360 nan 0.000 0.452 363 L N 0.652 121.867 121.223 -0.014 0.000 1.970 363 L HA -0.237 4.103 4.340 0.001 0.000 0.212 363 L C 2.762 179.667 176.870 0.058 0.000 1.071 363 L CA 1.863 56.678 54.840 -0.042 0.000 0.751 363 L CB -0.560 41.359 42.059 -0.233 0.000 0.889 363 L HN 0.275 nan 8.230 nan 0.000 0.432 364 E N -0.848 119.373 120.200 0.035 0.000 2.153 364 E HA -0.293 4.057 4.350 0.001 0.000 0.194 364 E C 2.182 178.846 176.600 0.106 0.000 0.988 364 E CA 1.084 57.520 56.400 0.059 0.000 0.811 364 E CB -0.115 29.605 29.700 0.034 0.000 0.746 364 E HN 0.510 nan 8.360 nan 0.000 0.466 365 H N -0.862 118.231 119.070 0.038 0.000 2.352 365 H HA -0.211 4.346 4.556 0.000 0.000 0.299 365 H C 1.957 177.324 175.328 0.065 0.000 1.097 365 H CA 1.847 57.921 56.048 0.043 0.000 1.311 365 H CB -0.173 29.618 29.762 0.047 0.000 1.377 365 H HN 0.326 nan 8.280 nan 0.000 0.504 366 Y N 1.621 121.866 120.300 -0.091 0.000 2.145 366 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 366 Y C 2.803 178.641 175.900 -0.104 0.000 1.145 366 Y CA 2.132 60.152 58.100 -0.133 0.000 1.148 366 Y CB -0.346 38.087 38.460 -0.045 0.000 0.981 366 Y HN 0.322 nan 8.280 nan 0.000 0.507 367 E N 0.252 120.486 120.200 0.056 0.000 2.038 367 E HA -0.269 4.082 4.350 0.001 0.000 0.195 367 E C 2.130 178.670 176.600 -0.101 0.000 1.000 367 E CA 1.753 58.150 56.400 -0.006 0.000 0.803 367 E CB -0.145 29.592 29.700 0.061 0.000 0.750 367 E HN 0.462 nan 8.360 nan 0.000 0.448 368 K N 0.060 120.413 120.400 -0.078 0.000 2.152 368 K HA -0.160 4.161 4.320 0.001 0.000 0.206 368 K C 2.258 178.767 176.600 -0.151 0.000 1.048 368 K CA 1.097 57.334 56.287 -0.083 0.000 0.933 368 K CB -0.070 32.410 32.500 -0.033 0.000 0.721 368 K HN 0.252 nan 8.250 nan 0.000 0.447 369 L N 0.525 121.588 121.223 -0.266 0.000 2.084 369 L HA -0.111 4.229 4.340 0.001 0.000 0.202 369 L C 2.019 178.702 176.870 -0.311 0.000 1.074 369 L CA 0.953 55.611 54.840 -0.303 0.000 0.757 369 L CB -0.056 41.750 42.059 -0.423 0.000 0.918 369 L HN 0.077 nan 8.230 nan 0.000 0.444 370 E N -0.317 119.594 120.200 -0.481 0.000 2.442 370 E HA 0.057 4.407 4.350 0.001 0.000 0.195 370 E C 1.483 177.939 176.600 -0.240 0.000 1.030 370 E CA 0.774 56.916 56.400 -0.430 0.000 0.869 370 E CB 0.400 29.641 29.700 -0.765 0.000 0.857 370 E HN 0.503 nan 8.360 nan 0.000 0.505 371 G N 0.347 109.032 108.800 -0.193 0.000 2.176 371 G HA2 -0.261 3.700 3.960 0.001 0.000 0.253 371 G HA3 -0.261 3.700 3.960 0.001 0.000 0.253 371 G C 0.227 175.105 174.900 -0.038 0.000 0.979 371 G CA 0.415 45.461 45.100 -0.090 0.000 0.641 371 G HN 0.159 nan 8.290 nan 0.000 0.530 372 V N 1.721 121.618 119.914 -0.030 0.000 2.808 372 V HA 0.584 4.704 4.120 0.001 0.000 0.308 372 V C -2.087 174.102 176.094 0.159 0.000 1.099 372 V CA -1.424 60.916 62.300 0.068 0.000 0.920 372 V CB 2.628 34.507 31.823 0.093 0.000 1.014 372 V HN 0.126 nan 8.190 nan 0.000 0.425 373 P HA 0.191 nan 4.420 nan 0.000 0.270 373 P C -0.283 177.148 177.300 0.217 0.000 1.223 373 P CA -0.129 63.089 63.100 0.196 0.000 0.785 373 P CB 0.864 32.639 31.700 0.125 0.000 0.923 374 L N 0.927 122.220 121.223 0.116 0.000 2.473 374 L HA 0.078 4.418 4.340 0.001 0.000 0.268 374 L C 1.228 178.101 176.870 0.004 0.000 1.215 374 L CA 0.030 54.824 54.840 -0.077 0.000 0.823 374 L CB -0.350 41.542 42.059 -0.279 0.000 1.099 374 L HN 0.403 nan 8.230 nan 0.000 0.483 375 T N 0.604 115.158 114.554 0.001 0.000 2.855 375 T HA -0.104 4.246 4.350 0.001 0.000 0.322 375 T C 0.840 175.566 174.700 0.043 0.000 1.088 375 T CA -0.158 61.980 62.100 0.062 0.000 1.104 375 T CB 0.308 69.203 68.868 0.045 0.000 0.996 375 T HN 0.427 nan 8.240 nan 0.000 0.549 376 F N 1.741 121.664 119.950 -0.045 0.000 2.161 376 F HA -0.089 4.438 4.527 0.001 0.000 0.300 376 F C 2.358 178.107 175.800 -0.086 0.000 1.089 376 F CA 1.449 59.413 58.000 -0.059 0.000 1.282 376 F CB -0.807 38.156 39.000 -0.062 0.000 1.010 376 F HN 0.698 nan 8.300 nan 0.000 0.485 377 A N 0.251 123.042 122.820 -0.048 0.000 1.883 377 A HA -0.128 4.193 4.320 0.001 0.000 0.217 377 A C 2.561 179.982 177.584 -0.273 0.000 1.186 377 A CA 1.938 53.875 52.037 -0.166 0.000 0.624 377 A CB -1.790 17.183 19.000 -0.045 0.000 0.822 377 A HN 0.492 nan 8.150 nan 0.000 0.444 378 G N -0.375 108.301 108.800 -0.206 0.000 2.480 378 G HA2 -0.268 3.693 3.960 0.001 0.000 0.216 378 G HA3 -0.268 3.693 3.960 0.001 0.000 0.216 378 G C 1.641 176.384 174.900 -0.262 0.000 1.200 378 G CA 1.162 46.122 45.100 -0.233 0.000 0.782 378 G HN 0.579 nan 8.290 nan 0.000 0.554 379 K N -0.079 120.164 120.400 -0.263 0.000 2.107 379 K HA -0.122 4.198 4.320 0.001 0.000 0.211 379 K C 2.437 178.882 176.600 -0.259 0.000 1.049 379 K CA 1.382 57.545 56.287 -0.206 0.000 0.927 379 K CB -0.323 32.032 32.500 -0.241 0.000 0.714 379 K HN 0.348 nan 8.250 nan 0.000 0.452 380 I N 0.981 121.243 120.570 -0.512 0.000 2.226 380 I HA -0.291 3.880 4.170 0.001 0.000 0.245 380 I C 2.236 178.067 176.117 -0.478 0.000 1.100 380 I CA 1.131 62.105 61.300 -0.542 0.000 1.374 380 I CB -0.287 37.191 38.000 -0.870 0.000 1.057 380 I HN 0.235 nan 8.210 nan 0.000 0.413 381 N N 0.665 119.093 118.700 -0.454 0.000 2.120 381 N HA -0.166 4.574 4.740 0.001 0.000 0.188 381 N C 1.937 177.327 175.510 -0.199 0.000 1.024 381 N CA 1.227 54.085 53.050 -0.320 0.000 0.852 381 N CB 0.068 38.425 38.487 -0.217 0.000 1.003 381 N HN 0.026 nan 8.380 nan 0.000 0.424 382 R N 0.717 121.110 120.500 -0.177 0.000 2.080 382 R HA -0.086 4.254 4.340 0.001 0.000 0.236 382 R C 2.233 178.378 176.300 -0.257 0.000 1.137 382 R CA 0.744 56.767 56.100 -0.129 0.000 0.943 382 R CB -1.487 28.806 30.300 -0.012 0.000 0.846 382 R HN 0.367 nan 8.270 nan 0.000 0.431 383 L N 0.515 121.466 121.223 -0.454 0.000 2.042 383 L HA -0.202 4.138 4.340 0.001 0.000 0.210 383 L C 2.247 178.761 176.870 -0.594 0.000 1.076 383 L CA 1.732 56.046 54.840 -0.875 0.000 0.749 383 L CB -0.429 40.940 42.059 -1.150 0.000 0.893 383 L HN 0.221 nan 8.230 nan 0.000 0.432 384 A N 0.085 122.796 122.820 -0.181 0.000 1.908 384 A HA -0.231 4.089 4.320 0.001 0.000 0.218 384 A C 2.093 179.671 177.584 -0.010 0.000 1.181 384 A CA 1.878 53.996 52.037 0.134 0.000 0.627 384 A CB -0.739 18.384 19.000 0.204 0.000 0.818 384 A HN 0.496 nan 8.150 nan 0.000 0.445 385 I N -1.305 119.224 120.570 -0.068 0.000 2.099 385 I HA -0.349 3.821 4.170 0.001 0.000 0.239 385 I C 2.703 178.769 176.117 -0.084 0.000 1.066 385 I CA 2.099 63.371 61.300 -0.047 0.000 1.324 385 I CB -0.359 37.614 38.000 -0.045 0.000 1.037 385 I HN 0.424 nan 8.210 nan 0.000 0.401 386 M N 0.349 119.842 119.600 -0.178 0.000 2.124 386 M HA -0.294 4.186 4.480 0.001 0.000 0.253 386 M C 2.225 178.413 176.300 -0.187 0.000 1.077 386 M CA 2.039 57.211 55.300 -0.212 0.000 1.085 386 M CB -0.161 32.171 32.600 -0.448 0.000 1.320 386 M HN 0.083 nan 8.290 nan 0.000 0.404 387 V N -0.427 119.301 119.914 -0.309 0.000 2.358 387 V HA -0.271 3.849 4.120 0.001 0.000 0.246 387 V C 2.330 178.443 176.094 0.031 0.000 1.047 387 V CA 2.236 64.442 62.300 -0.156 0.000 1.035 387 V CB -0.876 30.831 31.823 -0.193 0.000 0.658 387 V HN 0.521 nan 8.190 nan 0.000 0.452 388 R N 0.729 121.243 120.500 0.024 0.000 2.066 388 R HA -0.093 4.247 4.340 0.001 0.000 0.232 388 R C 1.996 178.326 176.300 0.050 0.000 1.131 388 R CA 1.517 57.646 56.100 0.049 0.000 0.955 388 R CB -0.696 29.633 30.300 0.048 0.000 0.851 388 R HN 0.525 nan 8.270 nan 0.000 0.432 389 G N -0.289 108.537 108.800 0.044 0.000 3.229 389 G HA2 -0.181 3.779 3.960 0.001 0.000 0.214 389 G HA3 -0.181 3.779 3.960 0.001 0.000 0.214 389 G C 0.397 175.342 174.900 0.076 0.000 1.256 389 G CA 0.363 45.493 45.100 0.051 0.000 1.042 389 G HN 0.455 nan 8.290 nan 0.000 0.497 390 N N -1.096 117.661 118.700 0.094 0.000 2.081 390 N HA 0.128 4.869 4.740 0.001 0.000 0.230 390 N C 1.557 177.109 175.510 0.071 0.000 1.351 390 N CA -0.393 52.718 53.050 0.100 0.000 0.840 390 N CB -0.004 38.611 38.487 0.213 0.000 1.189 390 N HN 0.125 nan 8.380 nan 0.000 0.503 391 L N 0.311 121.571 121.223 0.061 0.000 2.017 391 L HA -0.061 4.280 4.340 0.001 0.000 0.208 391 L C 2.176 179.065 176.870 0.030 0.000 1.073 391 L CA 1.714 56.582 54.840 0.047 0.000 0.745 391 L CB -0.471 41.612 42.059 0.041 0.000 0.894 391 L HN 0.310 nan 8.230 nan 0.000 0.432 392 A N 0.020 122.855 122.820 0.025 0.000 1.881 392 A HA -0.354 3.966 4.320 0.001 0.000 0.219 392 A C 2.433 180.022 177.584 0.008 0.000 1.215 392 A CA 2.516 54.561 52.037 0.014 0.000 0.648 392 A CB -1.124 17.883 19.000 0.012 0.000 0.832 392 A HN 0.576 nan 8.150 nan 0.000 0.455 393 A N -0.477 122.346 122.820 0.005 0.000 1.851 393 A HA 0.102 4.422 4.320 0.001 0.000 0.216 393 A C 2.594 180.176 177.584 -0.004 0.000 1.195 393 A CA 2.755 54.787 52.037 -0.008 0.000 0.622 393 A CB -1.345 17.640 19.000 -0.025 0.000 0.831 393 A HN 1.384 nan 8.150 nan 0.000 0.444 394 A N -1.151 121.674 122.820 0.008 0.000 1.986 394 A HA -0.207 4.114 4.320 0.001 0.000 0.220 394 A C 2.168 179.760 177.584 0.013 0.000 1.171 394 A CA 2.171 54.217 52.037 0.015 0.000 0.640 394 A CB -0.554 18.469 19.000 0.038 0.000 0.811 394 A HN 0.468 nan 8.150 nan 0.000 0.451 395 M N -0.756 118.852 119.600 0.013 0.000 2.080 395 M HA -0.202 4.278 4.480 0.001 0.000 0.260 395 M C 2.260 178.563 176.300 0.005 0.000 1.068 395 M CA 1.810 57.115 55.300 0.010 0.000 1.109 395 M CB -1.428 31.178 32.600 0.009 0.000 1.342 395 M HN 0.574 nan 8.290 nan 0.000 0.405 396 Q N -1.649 118.152 119.800 0.001 0.000 2.096 396 Q HA 0.018 4.358 4.340 0.001 0.000 0.197 396 Q C 1.759 177.756 176.000 -0.004 0.000 0.964 396 Q CA 1.347 57.149 55.803 -0.002 0.000 0.838 396 Q CB 0.159 28.894 28.738 -0.005 0.000 0.906 396 Q HN 0.715 nan 8.270 nan 0.000 0.444 397 G N -1.098 107.699 108.800 -0.006 0.000 4.062 397 G HA2 -0.060 3.900 3.960 0.001 0.000 0.171 397 G HA3 -0.060 3.900 3.960 0.001 0.000 0.171 397 G C -0.369 174.523 174.900 -0.012 0.000 0.858 397 G CA -0.596 44.500 45.100 -0.007 0.000 0.924 397 G HN 0.038 nan 8.290 nan 0.000 0.359 398 L N 2.899 124.109 121.223 -0.023 0.000 2.530 398 L HA 0.394 4.735 4.340 0.001 0.000 0.247 398 L C 0.181 177.028 176.870 -0.038 0.000 1.416 398 L CA 0.104 54.919 54.840 -0.042 0.000 1.202 398 L CB -0.260 41.762 42.059 -0.061 0.000 1.415 398 L HN 0.272 nan 8.230 nan 0.000 0.443 399 L N 1.978 123.192 121.223 -0.015 0.000 2.265 399 L HA 0.693 5.033 4.340 0.001 0.000 0.288 399 L C 0.181 177.062 176.870 0.017 0.000 1.058 399 L CA -0.310 54.537 54.840 0.012 0.000 0.809 399 L CB 0.801 42.875 42.059 0.024 0.000 1.179 399 L HN 0.377 nan 8.230 nan 0.000 0.429 400 A N 5.830 128.683 122.820 0.056 0.000 2.332 400 A HA 0.684 5.005 4.320 0.001 0.000 0.300 400 A C -1.546 176.179 177.584 0.236 0.000 1.153 400 A CA -0.447 51.654 52.037 0.108 0.000 0.764 400 A CB 0.894 19.867 19.000 -0.045 0.000 1.174 400 A HN 0.600 nan 8.150 nan 0.000 0.467 401 L N 5.364 126.684 121.223 0.162 0.000 2.318 401 L HA 0.552 4.892 4.340 0.001 0.000 0.277 401 L C -2.250 174.680 176.870 0.101 0.000 1.008 401 L CA -1.630 53.287 54.840 0.128 0.000 0.846 401 L CB 1.936 44.059 42.059 0.106 0.000 1.220 401 L HN 0.482 nan 8.230 nan 0.000 0.423 402 P HA 0.265 nan 4.420 nan 0.000 0.278 402 P C -1.285 176.060 177.300 0.074 0.000 1.258 402 P CA -0.541 62.528 63.100 -0.052 0.000 0.811 402 P CB 1.684 33.139 31.700 -0.409 0.000 1.063 403 L N 1.717 123.000 121.223 0.099 0.000 2.441 403 L HA 0.390 4.731 4.340 0.001 0.000 0.270 403 L C -1.141 175.837 176.870 0.179 0.000 0.973 403 L CA -1.155 53.794 54.840 0.183 0.000 0.842 403 L CB 1.706 43.855 42.059 0.150 0.000 1.239 403 L HN 0.208 nan 8.230 nan 0.000 0.406 404 L N 4.873 126.250 121.223 0.258 0.000 2.289 404 L HA 0.808 5.148 4.340 0.001 0.000 0.285 404 L C -0.343 176.688 176.870 0.268 0.000 1.049 404 L CA 0.097 55.089 54.840 0.254 0.000 0.804 404 L CB 1.529 43.769 42.059 0.302 0.000 1.195 404 L HN 0.638 nan 8.230 nan 0.000 0.428 405 A N 3.340 126.313 122.820 0.255 0.000 2.371 405 A HA 0.942 5.262 4.320 0.001 0.000 0.311 405 A C -0.355 177.394 177.584 0.275 0.000 1.068 405 A CA 0.140 52.321 52.037 0.241 0.000 0.744 405 A CB 1.380 20.494 19.000 0.189 0.000 1.239 405 A HN 0.949 nan 8.150 nan 0.000 0.435 406 G N -0.530 108.417 108.800 0.245 0.000 2.660 406 G HA2 0.523 4.484 3.960 0.001 0.000 0.290 406 G HA3 0.523 4.484 3.960 0.001 0.000 0.290 406 G C -2.158 172.754 174.900 0.020 0.000 1.432 406 G CA -0.419 44.821 45.100 0.234 0.000 0.807 406 G HN 0.900 nan 8.290 nan 0.000 0.485 407 Y N 1.025 121.283 120.300 -0.070 0.000 2.338 407 Y HA 0.471 5.021 4.550 0.000 0.000 0.328 407 Y C -0.653 175.060 175.900 -0.311 0.000 0.965 407 Y CA -0.880 57.125 58.100 -0.159 0.000 1.208 407 Y CB 1.851 40.335 38.460 0.041 0.000 1.132 407 Y HN 0.466 nan 8.280 nan 0.000 0.469 408 D N 6.423 126.387 120.400 -0.725 0.000 2.383 408 D HA 0.041 4.681 4.640 0.001 0.000 0.245 408 D C 1.367 177.351 176.300 -0.526 0.000 1.263 408 D CA 0.038 53.698 54.000 -0.567 0.000 0.936 408 D CB 0.288 40.777 40.800 -0.519 0.000 1.053 408 D HN 0.709 nan 8.370 nan 0.000 0.507 409 I N 0.413 120.716 120.570 -0.443 0.000 3.010 409 I HA -0.130 4.041 4.170 0.001 0.000 0.271 409 I C 0.533 176.545 176.117 -0.174 0.000 1.293 409 I CA 1.125 62.225 61.300 -0.334 0.000 1.452 409 I CB -0.333 37.344 38.000 -0.537 0.000 1.082 409 I HN 0.360 nan 8.210 nan 0.000 0.484 410 H N 0.984 119.960 119.070 -0.157 0.000 2.652 410 H HA 0.520 5.076 4.556 0.000 0.000 0.274 410 H C 1.246 176.503 175.328 -0.118 0.000 1.021 410 H CA -0.276 55.711 56.048 -0.103 0.000 1.187 410 H CB 0.432 30.157 29.762 -0.061 0.000 1.505 410 H HN 0.435 nan 8.280 nan 0.000 0.530 411 A N 0.672 123.436 122.820 -0.092 0.000 2.483 411 A HA 0.034 4.354 4.320 0.001 0.000 0.238 411 A C 1.367 178.903 177.584 -0.080 0.000 1.070 411 A CA 0.097 52.057 52.037 -0.129 0.000 0.770 411 A CB 0.371 19.215 19.000 -0.261 0.000 1.008 411 A HN 0.354 nan 8.150 nan 0.000 0.497 412 S N 0.400 116.064 115.700 -0.059 0.000 2.365 412 S HA -0.165 4.305 4.470 0.001 0.000 0.221 412 S C 0.898 175.474 174.600 -0.039 0.000 1.037 412 S CA 1.973 60.150 58.200 -0.038 0.000 1.060 412 S CB -0.293 62.889 63.200 -0.030 0.000 0.974 412 S HN 0.946 nan 8.310 nan 0.000 0.427 413 D N 2.101 122.470 120.400 -0.051 0.000 2.428 413 D HA 0.282 4.923 4.640 0.001 0.000 0.221 413 D C -2.708 173.552 176.300 -0.068 0.000 1.123 413 D CA -2.431 51.544 54.000 -0.042 0.000 0.869 413 D CB 1.109 41.890 40.800 -0.032 0.000 1.032 413 D HN 0.002 nan 8.370 nan 0.000 0.506 414 P HA 0.055 nan 4.420 nan 0.000 0.262 414 P C -0.236 177.084 177.300 0.033 0.000 1.647 414 P CA 0.386 63.468 63.100 -0.029 0.000 0.865 414 P CB 0.064 31.798 31.700 0.056 0.000 1.834 415 Q N -1.330 118.457 119.800 -0.021 0.000 1.988 415 Q HA 0.175 4.515 4.340 0.001 0.000 0.202 415 Q C 0.408 176.380 176.000 -0.047 0.000 0.760 415 Q CA 0.202 56.007 55.803 0.003 0.000 0.940 415 Q CB 0.717 29.463 28.738 0.015 0.000 1.214 415 Q HN 0.039 nan 8.270 nan 0.000 0.432 416 S N -0.528 115.114 115.700 -0.098 0.000 2.701 416 S HA 0.256 4.726 4.470 0.001 0.000 0.242 416 S C 1.022 175.489 174.600 -0.222 0.000 1.025 416 S CA 0.350 58.480 58.200 -0.117 0.000 1.016 416 S CB 1.089 64.240 63.200 -0.081 0.000 0.977 416 S HN 0.352 nan 8.310 nan 0.000 0.546 417 A N 1.551 124.152 122.820 -0.365 0.000 2.248 417 A HA 0.342 4.662 4.320 0.001 0.000 0.210 417 A C 1.325 178.493 177.584 -0.693 0.000 1.174 417 A CA 0.467 52.083 52.037 -0.701 0.000 0.750 417 A CB -0.643 17.590 19.000 -1.278 0.000 0.780 417 A HN 0.442 nan 8.150 nan 0.000 0.478 418 G N -0.115 108.474 108.800 -0.352 0.000 2.361 418 G HA2 0.459 4.420 3.960 0.001 0.000 0.260 418 G HA3 0.459 4.420 3.960 0.001 0.000 0.260 418 G C -0.245 174.544 174.900 -0.184 0.000 1.261 418 G CA -0.312 44.677 45.100 -0.185 0.000 0.897 418 G HN 0.308 nan 8.290 nan 0.000 0.499 419 R N 0.964 121.360 120.500 -0.173 0.000 2.621 419 R HA 0.612 4.952 4.340 0.001 0.000 0.292 419 R C -0.550 175.794 176.300 0.074 0.000 0.969 419 R CA -0.610 55.422 56.100 -0.113 0.000 0.887 419 R CB 2.055 32.122 30.300 -0.388 0.000 1.180 419 R HN 0.469 nan 8.270 nan 0.000 0.450 420 I N 2.819 123.460 120.570 0.118 0.000 2.447 420 I HA 0.415 4.586 4.170 0.001 0.000 0.287 420 I C -0.937 175.282 176.117 0.170 0.000 1.023 420 I CA -1.004 60.389 61.300 0.156 0.000 1.083 420 I CB 2.107 40.177 38.000 0.117 0.000 1.245 420 I HN 0.189 nan 8.210 nan 0.000 0.434 421 V N 4.722 124.761 119.914 0.208 0.000 2.407 421 V HA 0.398 4.519 4.120 0.001 0.000 0.291 421 V C 0.172 176.359 176.094 0.155 0.000 1.018 421 V CA -0.650 61.740 62.300 0.150 0.000 0.842 421 V CB 1.465 33.364 31.823 0.127 0.000 0.996 421 V HN 0.826 nan 8.190 nan 0.000 0.426 422 S N 4.026 119.765 115.700 0.065 0.000 2.616 422 S HA 0.831 5.301 4.470 0.001 0.000 0.277 422 S C -0.917 173.684 174.600 0.002 0.000 1.234 422 S CA -0.458 57.808 58.200 0.109 0.000 1.028 422 S CB 1.313 64.544 63.200 0.053 0.000 0.988 422 S HN 0.349 nan 8.310 nan 0.000 0.522 423 F N 0.280 120.264 119.950 0.056 0.000 2.561 423 F HA 0.493 5.021 4.527 0.000 0.000 0.321 423 F C 0.111 175.933 175.800 0.038 0.000 1.065 423 F CA -0.810 57.224 58.000 0.057 0.000 0.934 423 F CB 1.887 40.889 39.000 0.004 0.000 1.215 423 F HN 0.594 nan 8.300 nan 0.000 0.471 424 D N 0.984 121.516 120.400 0.221 0.000 2.193 424 D HA 0.457 5.097 4.640 0.001 0.000 0.244 424 D C 0.766 177.148 176.300 0.137 0.000 1.064 424 D CA -0.138 53.933 54.000 0.119 0.000 0.845 424 D CB 2.032 42.862 40.800 0.050 0.000 1.148 424 D HN 0.603 nan 8.370 nan 0.000 0.464 425 A N 3.472 126.349 122.820 0.096 0.000 1.997 425 A HA -0.175 4.146 4.320 0.001 0.000 0.221 425 A C 1.886 179.517 177.584 0.079 0.000 1.172 425 A CA 2.333 54.422 52.037 0.086 0.000 0.645 425 A CB -0.555 18.482 19.000 0.061 0.000 0.813 425 A HN 0.614 nan 8.150 nan 0.000 0.454 426 A N -2.670 120.190 122.820 0.067 0.000 2.132 426 A HA 0.424 4.744 4.320 0.001 0.000 0.213 426 A C 1.742 179.371 177.584 0.075 0.000 1.154 426 A CA 1.364 53.435 52.037 0.056 0.000 0.753 426 A CB -0.399 18.620 19.000 0.032 0.000 0.826 426 A HN 1.872 nan 8.150 nan 0.000 0.469 427 G N -2.278 106.591 108.800 0.116 0.000 2.173 427 G HA2 0.126 4.087 3.960 0.001 0.000 0.142 427 G HA3 0.126 4.087 3.960 0.001 0.000 0.142 427 G C 0.574 175.612 174.900 0.231 0.000 1.019 427 G CA 0.025 45.228 45.100 0.172 0.000 0.699 427 G HN 1.137 nan 8.290 nan 0.000 0.495 428 G N -0.224 108.655 108.800 0.133 0.000 2.580 428 G HA2 0.621 4.582 3.960 0.001 0.000 0.278 428 G HA3 0.621 4.582 3.960 0.001 0.000 0.278 428 G C 0.136 175.038 174.900 0.003 0.000 1.212 428 G CA -0.079 45.020 45.100 -0.001 0.000 0.939 428 G HN 1.258 nan 8.290 nan 0.000 0.513 429 W N -0.265 120.852 121.300 -0.305 0.000 3.818 429 W HA 0.405 5.065 4.660 0.000 0.000 0.283 429 W C -1.670 174.655 176.519 -0.323 0.000 1.265 429 W CA -1.188 55.831 57.345 -0.543 0.000 1.226 429 W CB 0.418 29.308 29.460 -0.950 0.000 1.281 429 W HN 0.422 nan 8.180 nan 0.000 0.539 430 N N 3.296 121.932 118.700 -0.106 0.000 2.346 430 N HA 0.430 5.170 4.740 0.001 0.000 0.289 430 N C -0.666 174.882 175.510 0.064 0.000 1.027 430 N CA -0.728 52.276 53.050 -0.078 0.000 0.864 430 N CB 2.655 41.072 38.487 -0.116 0.000 1.370 430 N HN 0.403 nan 8.380 nan 0.000 0.481 431 I N 1.870 122.531 120.570 0.152 0.000 2.581 431 I HA -0.049 4.121 4.170 0.001 0.000 0.285 431 I C 1.770 177.932 176.117 0.075 0.000 1.129 431 I CA -0.042 61.348 61.300 0.151 0.000 1.397 431 I CB 0.618 38.733 38.000 0.193 0.000 1.399 431 I HN 0.388 nan 8.210 nan 0.000 0.537 432 E N 5.462 125.701 120.200 0.065 0.000 2.110 432 E HA -0.205 4.146 4.350 0.001 0.000 0.193 432 E C 0.739 177.358 176.600 0.031 0.000 0.988 432 E CA 0.786 57.205 56.400 0.032 0.000 0.804 432 E CB -0.106 29.613 29.700 0.031 0.000 0.745 432 E HN 0.778 nan 8.360 nan 0.000 0.458 433 E N 0.334 120.561 120.200 0.045 0.000 2.103 433 E HA -0.290 4.061 4.350 0.001 0.000 0.186 433 E C 0.196 176.829 176.600 0.055 0.000 1.392 433 E CA 0.953 57.380 56.400 0.045 0.000 0.691 433 E CB -1.504 28.217 29.700 0.035 0.000 1.068 433 E HN 0.373 nan 8.360 nan 0.000 0.328 434 E N -1.190 119.053 120.200 0.071 0.000 2.662 434 E HA 0.144 4.495 4.350 0.001 0.000 0.187 434 E C 1.097 177.763 176.600 0.110 0.000 0.924 434 E CA 0.381 56.842 56.400 0.102 0.000 1.330 434 E CB 0.218 29.973 29.700 0.092 0.000 1.136 434 E HN 0.559 nan 8.360 nan 0.000 0.569 435 G N 1.300 110.147 108.800 0.078 0.000 2.498 435 G HA2 -0.331 3.629 3.960 0.001 0.000 0.229 435 G HA3 -0.331 3.629 3.960 0.001 0.000 0.229 435 G C -0.224 174.670 174.900 -0.009 0.000 1.156 435 G CA 0.882 45.981 45.100 -0.002 0.000 0.680 435 G HN 0.295 nan 8.290 nan 0.000 0.512 436 Y N 0.301 120.406 120.300 -0.325 0.000 2.536 436 Y HA 0.929 5.479 4.550 0.001 0.000 0.347 436 Y C -0.406 175.440 175.900 -0.090 0.000 1.000 436 Y CA -2.787 55.195 58.100 -0.198 0.000 1.051 436 Y CB 1.384 39.683 38.460 -0.269 0.000 1.259 436 Y HN 0.498 nan 8.280 nan 0.000 0.468 437 Q N 1.425 121.211 119.800 -0.023 0.000 2.522 437 Q HA 0.867 5.207 4.340 0.001 0.000 0.285 437 Q C -2.130 173.860 176.000 -0.018 0.000 0.982 437 Q CA -0.339 55.408 55.803 -0.094 0.000 0.805 437 Q CB 2.543 31.267 28.738 -0.023 0.000 1.457 437 Q HN 1.268 nan 8.270 nan 0.000 0.394 438 A N 1.139 123.941 122.820 -0.031 0.000 2.549 438 A HA 0.804 5.124 4.320 0.001 0.000 0.297 438 A C -1.440 176.158 177.584 0.023 0.000 1.061 438 A CA -0.076 51.973 52.037 0.020 0.000 0.690 438 A CB 1.419 20.435 19.000 0.027 0.000 1.287 438 A HN 1.224 nan 8.150 nan 0.000 0.402 439 V N -0.637 119.308 119.914 0.052 0.000 2.656 439 V HA 1.038 5.158 4.120 0.001 0.000 0.307 439 V C 0.128 176.258 176.094 0.060 0.000 1.051 439 V CA 0.251 62.583 62.300 0.054 0.000 0.893 439 V CB 0.827 32.694 31.823 0.074 0.000 0.999 439 V HN 2.733 nan 8.190 nan 0.000 0.426 440 G N 2.647 111.478 108.800 0.052 0.000 2.359 440 G HA2 0.196 4.157 3.960 0.001 0.000 0.303 440 G HA3 0.196 4.157 3.960 0.001 0.000 0.303 440 G C 0.220 175.155 174.900 0.058 0.000 1.293 440 G CA -0.065 45.070 45.100 0.058 0.000 0.964 440 G HN 1.154 nan 8.290 nan 0.000 0.531 441 S N -0.623 115.116 115.700 0.065 0.000 2.387 441 S HA -0.003 4.467 4.470 0.001 0.000 0.230 441 S C 1.912 176.586 174.600 0.123 0.000 1.035 441 S CA 2.245 60.491 58.200 0.076 0.000 1.014 441 S CB -0.156 63.084 63.200 0.067 0.000 0.836 441 S HN 1.832 nan 8.310 nan 0.000 0.466 442 G N 0.547 109.438 108.800 0.153 0.000 3.993 442 G HA2 0.302 4.262 3.960 0.001 0.000 0.294 442 G HA3 0.302 4.262 3.960 0.001 0.000 0.294 442 G C 0.991 176.025 174.900 0.224 0.000 1.043 442 G CA 0.409 45.687 45.100 0.298 0.000 0.839 442 G HN 0.492 nan 8.290 nan 0.000 0.516 443 S N 0.317 116.077 115.700 0.100 0.000 2.382 443 S HA -0.088 4.383 4.470 0.001 0.000 0.228 443 S C 2.195 176.799 174.600 0.006 0.000 1.027 443 S CA 0.491 58.724 58.200 0.056 0.000 0.991 443 S CB -0.285 62.929 63.200 0.024 0.000 0.823 443 S HN 0.157 nan 8.310 nan 0.000 0.469 444 L N 0.261 121.434 121.223 -0.084 0.000 2.051 444 L HA -0.103 4.237 4.340 0.001 0.000 0.214 444 L C 2.174 178.901 176.870 -0.238 0.000 1.076 444 L CA 1.988 56.691 54.840 -0.228 0.000 0.758 444 L CB -1.232 40.588 42.059 -0.398 0.000 0.890 444 L HN 0.321 nan 8.230 nan 0.000 0.433 445 F N -0.308 119.649 119.950 0.012 0.000 2.098 445 F HA -0.047 4.481 4.527 0.001 0.000 0.294 445 F C 2.616 178.441 175.800 0.041 0.000 1.107 445 F CA 1.075 59.088 58.000 0.022 0.000 1.234 445 F CB -1.225 37.784 39.000 0.014 0.000 1.002 445 F HN 0.106 nan 8.300 nan 0.000 0.472 446 A N 0.754 123.717 122.820 0.238 0.000 1.859 446 A HA -0.271 4.050 4.320 0.001 0.000 0.218 446 A C 2.274 179.949 177.584 0.152 0.000 1.209 446 A CA 2.180 54.321 52.037 0.173 0.000 0.639 446 A CB -0.900 18.184 19.000 0.141 0.000 0.835 446 A HN 0.316 nan 8.150 nan 0.000 0.450 447 K N -0.637 119.808 120.400 0.074 0.000 2.127 447 K HA -0.168 4.152 4.320 0.001 0.000 0.208 447 K C 2.354 179.018 176.600 0.106 0.000 1.047 447 K CA 1.574 57.861 56.287 -0.000 0.000 0.927 447 K CB -0.297 32.112 32.500 -0.151 0.000 0.716 447 K HN 0.469 nan 8.250 nan 0.000 0.450 448 S N 0.294 116.050 115.700 0.093 0.000 2.436 448 S HA -0.076 4.394 4.470 0.001 0.000 0.228 448 S C 2.056 176.748 174.600 0.154 0.000 1.014 448 S CA 1.298 59.563 58.200 0.108 0.000 0.950 448 S CB -0.022 63.213 63.200 0.058 0.000 0.784 448 S HN 0.413 nan 8.310 nan 0.000 0.504 449 S N 1.077 116.880 115.700 0.173 0.000 2.356 449 S HA 0.015 4.486 4.470 0.001 0.000 0.219 449 S C 2.016 176.717 174.600 0.169 0.000 1.036 449 S CA 1.013 59.310 58.200 0.162 0.000 0.965 449 S CB -0.655 62.642 63.200 0.163 0.000 0.864 449 S HN 0.566 nan 8.310 nan 0.000 0.471 450 M N 1.243 120.969 119.600 0.210 0.000 2.419 450 M HA -0.137 4.343 4.480 0.001 0.000 0.260 450 M C 2.097 178.473 176.300 0.128 0.000 1.073 450 M CA 1.520 56.949 55.300 0.215 0.000 1.056 450 M CB -0.201 32.608 32.600 0.349 0.000 1.394 450 M HN 0.456 nan 8.290 nan 0.000 0.444 451 K N -0.008 120.553 120.400 0.269 0.000 2.057 451 K HA -0.171 4.149 4.320 0.001 0.000 0.206 451 K C 1.732 178.376 176.600 0.072 0.000 1.050 451 K CA 1.137 57.541 56.287 0.194 0.000 0.935 451 K CB 0.159 32.820 32.500 0.268 0.000 0.715 451 K HN 0.189 nan 8.250 nan 0.000 0.439 452 K N 0.693 121.149 120.400 0.093 0.000 2.062 452 K HA -0.026 4.294 4.320 0.001 0.000 0.205 452 K C 1.820 178.454 176.600 0.057 0.000 1.051 452 K CA 0.976 57.305 56.287 0.070 0.000 0.941 452 K CB -0.103 32.440 32.500 0.073 0.000 0.719 452 K HN 0.245 nan 8.250 nan 0.000 0.440 453 L N 0.325 121.589 121.223 0.068 0.000 2.645 453 L HA 0.069 4.409 4.340 0.001 0.000 0.234 453 L C 1.653 178.566 176.870 0.072 0.000 1.165 453 L CA -0.069 54.807 54.840 0.060 0.000 0.944 453 L CB -0.375 41.727 42.059 0.072 0.000 1.149 453 L HN -0.009 nan 8.230 nan 0.000 0.446 454 Y N 1.211 121.438 120.300 -0.121 0.000 2.314 454 Y HA -0.187 4.363 4.550 0.001 0.000 0.294 454 Y C 2.806 178.647 175.900 -0.098 0.000 1.119 454 Y CA 0.803 58.800 58.100 -0.172 0.000 1.179 454 Y CB -0.134 38.102 38.460 -0.374 0.000 1.025 454 Y HN 0.321 nan 8.280 nan 0.000 0.541 455 S N -0.077 115.548 115.700 -0.125 0.000 2.380 455 S HA -0.342 4.129 4.470 0.001 0.000 0.229 455 S C 1.746 176.243 174.600 -0.171 0.000 1.043 455 S CA 1.808 59.912 58.200 -0.159 0.000 1.038 455 S CB -0.845 62.316 63.200 -0.064 0.000 0.872 455 S HN 0.677 nan 8.310 nan 0.000 0.456 456 Q N 0.719 120.450 119.800 -0.114 0.000 2.439 456 Q HA 0.103 4.444 4.340 0.001 0.000 0.211 456 Q C -0.038 175.895 176.000 -0.113 0.000 0.978 456 Q CA 0.451 56.202 55.803 -0.088 0.000 0.897 456 Q CB -0.356 28.356 28.738 -0.043 0.000 0.956 456 Q HN 0.448 nan 8.270 nan 0.000 0.483 457 V N 0.839 120.636 119.914 -0.196 0.000 2.470 457 V HA -0.018 4.102 4.120 0.001 0.000 0.276 457 V C 0.814 176.819 176.094 -0.147 0.000 1.040 457 V CA 0.745 62.941 62.300 -0.173 0.000 1.008 457 V CB 1.283 32.958 31.823 -0.248 0.000 0.990 457 V HN 0.198 nan 8.190 nan 0.000 0.477 458 T N 2.498 117.004 114.554 -0.079 0.000 3.115 458 T HA 0.154 4.505 4.350 0.001 0.000 0.256 458 T C 0.184 174.883 174.700 -0.001 0.000 0.970 458 T CA 0.435 62.507 62.100 -0.047 0.000 1.010 458 T CB 0.350 69.187 68.868 -0.052 0.000 1.151 458 T HN 0.937 nan 8.240 nan 0.000 0.479 459 D N -1.126 119.240 120.400 -0.058 0.000 2.768 459 D HA 0.295 4.935 4.640 0.001 0.000 0.327 459 D C 1.230 177.231 176.300 -0.499 0.000 1.302 459 D CA -0.032 53.906 54.000 -0.104 0.000 0.897 459 D CB 0.774 41.534 40.800 -0.067 0.000 1.420 459 D HN 0.101 nan 8.370 nan 0.000 0.494 460 G N 0.483 108.837 108.800 -0.743 0.000 2.777 460 G HA2 -0.385 3.575 3.960 0.001 0.000 0.217 460 G HA3 -0.385 3.575 3.960 0.001 0.000 0.217 460 G C 1.033 175.635 174.900 -0.496 0.000 1.295 460 G CA 2.028 46.555 45.100 -0.956 0.000 0.800 460 G HN 0.678 nan 8.290 nan 0.000 0.637 461 D N -0.521 119.720 120.400 -0.265 0.000 2.158 461 D HA -0.141 4.500 4.640 0.001 0.000 0.197 461 D C 2.653 178.866 176.300 -0.145 0.000 0.995 461 D CA 1.658 55.560 54.000 -0.163 0.000 0.846 461 D CB -0.261 40.473 40.800 -0.111 0.000 0.941 461 D HN 0.261 nan 8.370 nan 0.000 0.456 462 S N -1.129 114.475 115.700 -0.160 0.000 2.351 462 S HA -0.117 4.353 4.470 0.001 0.000 0.220 462 S C 2.231 176.774 174.600 -0.095 0.000 1.035 462 S CA 1.934 60.065 58.200 -0.114 0.000 1.031 462 S CB -0.933 62.204 63.200 -0.105 0.000 0.928 462 S HN 0.384 nan 8.310 nan 0.000 0.433 463 G N 1.645 110.365 108.800 -0.133 0.000 2.446 463 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 463 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 463 G C 1.519 176.419 174.900 -0.000 0.000 1.168 463 G CA 0.973 46.057 45.100 -0.028 0.000 0.771 463 G HN 0.534 nan 8.290 nan 0.000 0.551 464 L N 1.043 122.230 121.223 -0.061 0.000 2.081 464 L HA -0.175 4.165 4.340 0.001 0.000 0.212 464 L C 3.168 180.040 176.870 0.004 0.000 1.080 464 L CA 2.254 57.084 54.840 -0.016 0.000 0.754 464 L CB -0.209 41.820 42.059 -0.050 0.000 0.893 464 L HN 0.457 nan 8.230 nan 0.000 0.433 465 R N -1.229 119.262 120.500 -0.015 0.000 2.092 465 R HA -0.112 4.228 4.340 0.001 0.000 0.231 465 R C 1.803 178.119 176.300 0.027 0.000 1.119 465 R CA 1.741 57.837 56.100 -0.006 0.000 0.970 465 R CB -1.017 29.268 30.300 -0.025 0.000 0.864 465 R HN 0.235 nan 8.270 nan 0.000 0.440 466 V N 1.654 121.594 119.914 0.044 0.000 2.427 466 V HA -0.169 3.951 4.120 0.001 0.000 0.248 466 V C 2.763 178.921 176.094 0.107 0.000 1.051 466 V CA 1.747 64.095 62.300 0.080 0.000 1.048 466 V CB -0.792 31.095 31.823 0.105 0.000 0.666 466 V HN 0.579 nan 8.190 nan 0.000 0.456 467 A N 0.381 123.266 122.820 0.108 0.000 1.841 467 A HA -0.200 4.121 4.320 0.001 0.000 0.216 467 A C 2.373 180.024 177.584 0.112 0.000 1.199 467 A CA 2.389 54.497 52.037 0.118 0.000 0.621 467 A CB -0.976 18.090 19.000 0.111 0.000 0.835 467 A HN 0.325 nan 8.150 nan 0.000 0.445 468 V N 0.173 120.141 119.914 0.091 0.000 2.568 468 V HA -0.270 3.850 4.120 0.001 0.000 0.253 468 V C 2.456 178.627 176.094 0.128 0.000 1.072 468 V CA 2.373 64.733 62.300 0.100 0.000 1.084 468 V CB -0.803 31.060 31.823 0.067 0.000 0.676 468 V HN 0.764 nan 8.190 nan 0.000 0.469 469 E N -0.043 120.223 120.200 0.110 0.000 2.158 469 E HA -0.112 4.238 4.350 0.001 0.000 0.191 469 E C 2.265 178.976 176.600 0.184 0.000 0.982 469 E CA 0.952 57.430 56.400 0.131 0.000 0.823 469 E CB -0.140 29.609 29.700 0.081 0.000 0.766 469 E HN 0.580 nan 8.360 nan 0.000 0.468 470 A N 1.284 124.199 122.820 0.159 0.000 1.858 470 A HA -0.153 4.167 4.320 0.001 0.000 0.216 470 A C 2.173 179.851 177.584 0.155 0.000 1.190 470 A CA 1.053 53.188 52.037 0.163 0.000 0.617 470 A CB -0.781 18.316 19.000 0.162 0.000 0.827 470 A HN 0.298 nan 8.150 nan 0.000 0.443 471 L N -1.939 119.373 121.223 0.147 0.000 2.081 471 L HA -0.256 4.085 4.340 0.001 0.000 0.212 471 L C 2.623 179.568 176.870 0.126 0.000 1.080 471 L CA 2.132 57.048 54.840 0.127 0.000 0.754 471 L CB -0.713 41.420 42.059 0.124 0.000 0.893 471 L HN 0.652 nan 8.230 nan 0.000 0.433 472 Y N 0.880 121.213 120.300 0.054 0.000 2.200 472 Y HA -0.251 4.300 4.550 0.001 0.000 0.290 472 Y C 2.407 178.320 175.900 0.020 0.000 1.137 472 Y CA 1.649 59.772 58.100 0.038 0.000 1.163 472 Y CB -0.101 38.386 38.460 0.044 0.000 0.988 472 Y HN 0.164 nan 8.280 nan 0.000 0.518 473 D N 0.141 120.623 120.400 0.137 0.000 2.144 473 D HA -0.171 4.469 4.640 0.001 0.000 0.199 473 D C 2.204 178.469 176.300 -0.059 0.000 0.984 473 D CA 1.290 55.319 54.000 0.048 0.000 0.834 473 D CB -0.356 40.529 40.800 0.142 0.000 0.955 473 D HN 0.504 nan 8.370 nan 0.000 0.465 474 A N 1.378 124.197 122.820 -0.001 0.000 1.835 474 A HA -0.082 4.239 4.320 0.001 0.000 0.215 474 A C 2.355 179.838 177.584 -0.168 0.000 1.199 474 A CA 2.398 54.430 52.037 -0.008 0.000 0.615 474 A CB -1.005 18.045 19.000 0.083 0.000 0.838 474 A HN 0.223 nan 8.150 nan 0.000 0.444 475 A N -0.688 122.040 122.820 -0.153 0.000 2.139 475 A HA -0.213 4.107 4.320 0.001 0.000 0.221 475 A C 1.670 179.082 177.584 -0.287 0.000 1.159 475 A CA 2.207 54.128 52.037 -0.194 0.000 0.662 475 A CB -0.734 18.166 19.000 -0.167 0.000 0.796 475 A HN 0.572 nan 8.150 nan 0.000 0.463 476 D N -1.385 118.792 120.400 -0.372 0.000 2.347 476 D HA -0.026 4.614 4.640 0.001 0.000 0.215 476 D C 0.937 177.031 176.300 -0.343 0.000 0.976 476 D CA 1.021 54.797 54.000 -0.373 0.000 0.884 476 D CB 0.145 40.706 40.800 -0.399 0.000 0.915 476 D HN 0.402 nan 8.370 nan 0.000 0.526 477 D N -1.113 119.001 120.400 -0.477 0.000 2.415 477 D HA 0.012 4.653 4.640 0.001 0.000 0.269 477 D C -0.412 175.509 176.300 -0.631 0.000 1.099 477 D CA 0.031 53.610 54.000 -0.702 0.000 0.865 477 D CB 0.407 40.374 40.800 -1.388 0.000 1.359 477 D HN 0.097 nan 8.370 nan 0.000 0.506 478 D N 0.753 120.877 120.400 -0.461 0.000 2.443 478 D HA 0.074 4.714 4.640 0.001 0.000 0.221 478 D C 1.351 177.592 176.300 -0.099 0.000 1.097 478 D CA -0.136 53.774 54.000 -0.151 0.000 0.865 478 D CB 0.997 41.811 40.800 0.023 0.000 1.034 478 D HN -0.161 nan 8.370 nan 0.000 0.511 479 S N 2.551 118.207 115.700 -0.074 0.000 2.493 479 S HA -0.172 4.298 4.470 0.001 0.000 0.243 479 S C 1.570 176.149 174.600 -0.035 0.000 0.991 479 S CA 0.718 58.883 58.200 -0.058 0.000 0.957 479 S CB -0.089 63.086 63.200 -0.041 0.000 0.756 479 S HN 0.424 nan 8.310 nan 0.000 0.521 480 A N 0.003 122.814 122.820 -0.014 0.000 2.387 480 A HA 0.409 4.729 4.320 0.001 0.000 0.234 480 A C 1.838 179.423 177.584 0.001 0.000 1.253 480 A CA 0.390 52.426 52.037 -0.001 0.000 0.894 480 A CB -0.281 18.729 19.000 0.017 0.000 0.963 480 A HN 0.494 nan 8.150 nan 0.000 0.508 481 T N -0.566 113.980 114.554 -0.012 0.000 3.004 481 T HA 0.396 4.747 4.350 0.001 0.000 0.243 481 T C 1.036 175.724 174.700 -0.020 0.000 1.020 481 T CA 0.978 63.074 62.100 -0.006 0.000 1.145 481 T CB -0.123 68.745 68.868 -0.001 0.000 0.876 481 T HN 1.452 nan 8.240 nan 0.000 0.449 482 G N 1.492 110.263 108.800 -0.048 0.000 3.273 482 G HA2 0.133 4.094 3.960 0.001 0.000 0.325 482 G HA3 0.133 4.094 3.960 0.001 0.000 0.325 482 G C 0.226 175.100 174.900 -0.043 0.000 0.960 482 G CA -0.373 44.697 45.100 -0.050 0.000 0.808 482 G HN 0.638 nan 8.290 nan 0.000 0.387 483 G N 2.463 111.224 108.800 -0.065 0.000 2.494 483 G HA2 0.766 4.726 3.960 0.001 0.000 0.270 483 G HA3 0.766 4.726 3.960 0.001 0.000 0.270 483 G C -2.029 172.874 174.900 0.006 0.000 1.423 483 G CA -0.662 44.426 45.100 -0.020 0.000 1.055 483 G HN 0.662 nan 8.290 nan 0.000 0.536 484 P HA 0.213 nan 4.420 nan 0.000 0.276 484 P C -1.123 176.069 177.300 -0.180 0.000 1.253 484 P CA -0.139 62.940 63.100 -0.035 0.000 0.766 484 P CB 1.121 32.951 31.700 0.216 0.000 0.845 485 D N 3.132 123.308 120.400 -0.373 0.000 2.456 485 D HA 0.130 4.771 4.640 0.001 0.000 0.219 485 D C 0.911 176.983 176.300 -0.380 0.000 1.126 485 D CA -0.130 53.698 54.000 -0.287 0.000 0.890 485 D CB 0.242 40.914 40.800 -0.214 0.000 1.025 485 D HN 0.152 nan 8.370 nan 0.000 0.511 486 L N 2.853 123.953 121.223 -0.205 0.000 2.007 486 L HA -0.128 4.212 4.340 0.001 0.000 0.205 486 L C 2.440 179.273 176.870 -0.062 0.000 1.073 486 L CA 0.535 55.319 54.840 -0.095 0.000 0.744 486 L CB -0.586 41.491 42.059 0.029 0.000 0.898 486 L HN 0.297 nan 8.230 nan 0.000 0.435 487 V N -0.173 119.713 119.914 -0.047 0.000 2.363 487 V HA -0.358 3.763 4.120 0.001 0.000 0.254 487 V C 2.465 178.536 176.094 -0.038 0.000 1.074 487 V CA 2.229 64.511 62.300 -0.030 0.000 1.069 487 V CB -0.827 30.979 31.823 -0.029 0.000 0.659 487 V HN 0.455 nan 8.190 nan 0.000 0.455 488 R N -0.676 119.781 120.500 -0.072 0.000 2.307 488 R HA 0.306 4.647 4.340 0.001 0.000 0.200 488 R C 1.366 177.623 176.300 -0.071 0.000 0.893 488 R CA 0.698 56.759 56.100 -0.065 0.000 1.042 488 R CB 0.859 31.116 30.300 -0.072 0.000 1.059 488 R HN 0.594 nan 8.270 nan 0.000 0.530 489 G N 1.757 110.479 108.800 -0.129 0.000 2.248 489 G HA2 -0.166 3.794 3.960 0.001 0.000 0.252 489 G HA3 -0.166 3.794 3.960 0.001 0.000 0.252 489 G C -0.345 174.458 174.900 -0.161 0.000 1.085 489 G CA -0.175 44.877 45.100 -0.079 0.000 0.845 489 G HN 0.140 nan 8.290 nan 0.000 0.494 490 I N 0.125 120.424 120.570 -0.452 0.000 2.389 490 I HA 0.638 4.808 4.170 0.001 0.000 0.288 490 I C -0.271 175.521 176.117 -0.542 0.000 0.999 490 I CA -0.849 60.264 61.300 -0.312 0.000 1.129 490 I CB 1.000 38.892 38.000 -0.179 0.000 1.288 490 I HN 0.026 nan 8.210 nan 0.000 0.444 491 F N 5.922 125.878 119.950 0.010 0.000 2.563 491 F HA 0.545 5.073 4.527 0.001 0.000 0.316 491 F C -2.108 173.699 175.800 0.012 0.000 1.076 491 F CA -2.338 55.672 58.000 0.017 0.000 0.921 491 F CB 1.427 40.435 39.000 0.013 0.000 1.209 491 F HN 0.234 nan 8.300 nan 0.000 0.462 492 P HA 0.068 nan 4.420 nan 0.000 0.266 492 P C -0.271 177.087 177.300 0.097 0.000 1.193 492 P CA -0.100 63.070 63.100 0.117 0.000 0.770 492 P CB 0.315 32.087 31.700 0.120 0.000 0.836 493 T N -0.531 114.052 114.554 0.049 0.000 2.899 493 T HA 0.727 5.077 4.350 0.001 0.000 0.284 493 T C -0.283 174.433 174.700 0.027 0.000 1.004 493 T CA -0.652 61.462 62.100 0.023 0.000 1.043 493 T CB 1.089 69.941 68.868 -0.026 0.000 1.013 493 T HN 0.486 nan 8.240 nan 0.000 0.518 494 A N 0.954 123.787 122.820 0.021 0.000 2.572 494 A HA 0.733 5.053 4.320 0.001 0.000 0.295 494 A C -1.198 176.404 177.584 0.029 0.000 1.072 494 A CA -0.812 51.246 52.037 0.034 0.000 0.691 494 A CB 1.862 20.885 19.000 0.039 0.000 1.291 494 A HN 0.916 nan 8.150 nan 0.000 0.404 495 V N 2.025 121.969 119.914 0.050 0.000 2.760 495 V HA 0.522 4.642 4.120 0.001 0.000 0.309 495 V C -0.691 175.451 176.094 0.081 0.000 1.077 495 V CA -0.279 62.053 62.300 0.053 0.000 0.910 495 V CB 1.800 33.657 31.823 0.057 0.000 1.008 495 V HN 0.767 nan 8.190 nan 0.000 0.424 496 I N 4.968 125.583 120.570 0.074 0.000 2.562 496 I HA 0.598 4.768 4.170 0.001 0.000 0.301 496 I C -0.885 175.289 176.117 0.095 0.000 1.003 496 I CA -0.725 60.646 61.300 0.118 0.000 1.127 496 I CB 2.112 40.183 38.000 0.117 0.000 1.304 496 I HN 0.409 nan 8.210 nan 0.000 0.446 497 I N 4.084 124.731 120.570 0.128 0.000 2.499 497 I HA 0.386 4.556 4.170 0.001 0.000 0.288 497 I C -1.298 174.824 176.117 0.008 0.000 1.048 497 I CA -0.560 60.783 61.300 0.071 0.000 1.062 497 I CB 1.809 39.893 38.000 0.140 0.000 1.238 497 I HN 0.566 nan 8.210 nan 0.000 0.426 498 D N 4.597 124.900 120.400 -0.162 0.000 2.732 498 D HA 0.480 5.120 4.640 0.001 0.000 0.292 498 D C 0.841 176.659 176.300 -0.804 0.000 1.135 498 D CA -0.650 53.091 54.000 -0.431 0.000 1.071 498 D CB 1.050 41.776 40.800 -0.123 0.000 1.457 498 D HN 0.392 nan 8.370 nan 0.000 0.547 499 A N -0.289 122.004 122.820 -0.878 0.000 2.042 499 A HA -0.222 4.099 4.320 0.001 0.000 0.222 499 A C 1.453 178.993 177.584 -0.073 0.000 1.167 499 A CA 2.005 53.733 52.037 -0.515 0.000 0.649 499 A CB -0.825 18.087 19.000 -0.146 0.000 0.809 499 A HN 0.544 nan 8.150 nan 0.000 0.457 500 D N -1.272 119.070 120.400 -0.095 0.000 2.183 500 D HA 0.308 4.948 4.640 0.001 0.000 0.203 500 D C 1.190 177.422 176.300 -0.113 0.000 0.969 500 D CA 1.577 55.551 54.000 -0.044 0.000 0.842 500 D CB 0.184 40.952 40.800 -0.052 0.000 0.957 500 D HN 0.605 nan 8.370 nan 0.000 0.484 501 G N -0.909 107.763 108.800 -0.213 0.000 2.352 501 G HA2 0.415 4.376 3.960 0.001 0.000 0.283 501 G HA3 0.415 4.376 3.960 0.001 0.000 0.283 501 G C -1.727 173.008 174.900 -0.275 0.000 1.308 501 G CA -0.211 44.603 45.100 -0.476 0.000 0.892 501 G HN 0.258 nan 8.290 nan 0.000 0.504 502 A N -0.776 121.892 122.820 -0.253 0.000 2.303 502 A HA 0.867 5.187 4.320 0.001 0.000 0.320 502 A C -0.510 177.031 177.584 -0.072 0.000 1.192 502 A CA -0.548 51.429 52.037 -0.100 0.000 0.821 502 A CB 1.622 20.590 19.000 -0.054 0.000 1.188 502 A HN 1.743 nan 8.150 nan 0.000 0.492 503 V N 2.314 122.209 119.914 -0.032 0.000 2.841 503 V HA 0.281 4.402 4.120 0.001 0.000 0.310 503 V C -0.841 175.251 176.094 -0.004 0.000 1.090 503 V CA -1.042 61.243 62.300 -0.024 0.000 0.930 503 V CB 2.218 34.023 31.823 -0.030 0.000 1.014 503 V HN 0.919 nan 8.190 nan 0.000 0.425 504 D N 2.328 122.725 120.400 -0.005 0.000 2.450 504 D HA 0.140 4.780 4.640 0.001 0.000 0.247 504 D C -0.106 176.191 176.300 -0.005 0.000 1.162 504 D CA 0.236 54.235 54.000 -0.002 0.000 0.879 504 D CB 1.775 42.572 40.800 -0.006 0.000 1.163 504 D HN 0.231 nan 8.370 nan 0.000 0.472 505 V N 5.515 125.429 119.914 -0.001 0.000 2.470 505 V HA 0.106 4.227 4.120 0.001 0.000 0.276 505 V C -1.841 174.245 176.094 -0.013 0.000 1.040 505 V CA -1.275 61.020 62.300 -0.008 0.000 1.008 505 V CB 0.642 32.462 31.823 -0.005 0.000 0.990 505 V HN 0.374 nan 8.190 nan 0.000 0.477 506 P HA 0.123 nan 4.420 nan 0.000 0.271 506 P C 0.914 178.192 177.300 -0.036 0.000 1.216 506 P CA -0.333 62.753 63.100 -0.023 0.000 0.771 506 P CB 0.498 32.182 31.700 -0.027 0.000 0.864 507 E N 1.002 121.187 120.200 -0.025 0.000 2.219 507 E HA -0.215 4.136 4.350 0.001 0.000 0.198 507 E C 1.089 177.606 176.600 -0.139 0.000 0.998 507 E CA 1.446 57.820 56.400 -0.044 0.000 0.818 507 E CB -0.697 29.020 29.700 0.030 0.000 0.741 507 E HN 0.296 nan 8.360 nan 0.000 0.477 508 S N 1.542 117.179 115.700 -0.104 0.000 2.377 508 S HA -0.287 4.184 4.470 0.001 0.000 0.224 508 S C 1.978 176.487 174.600 -0.152 0.000 1.042 508 S CA 1.772 59.898 58.200 -0.123 0.000 1.086 508 S CB -0.463 62.692 63.200 -0.074 0.000 0.995 508 S HN 0.327 nan 8.310 nan 0.000 0.428 509 R N 0.670 121.102 120.500 -0.113 0.000 2.189 509 R HA 0.095 4.435 4.340 0.001 0.000 0.223 509 R C 2.061 178.284 176.300 -0.129 0.000 1.092 509 R CA 0.772 56.808 56.100 -0.107 0.000 0.989 509 R CB -0.264 29.991 30.300 -0.076 0.000 0.876 509 R HN 0.461 nan 8.270 nan 0.000 0.457 510 I N -0.112 120.369 120.570 -0.149 0.000 2.235 510 I HA -0.141 4.029 4.170 0.001 0.000 0.241 510 I C 2.491 178.416 176.117 -0.320 0.000 1.085 510 I CA 1.029 62.236 61.300 -0.156 0.000 1.378 510 I CB -0.437 37.514 38.000 -0.080 0.000 1.076 510 I HN 0.180 nan 8.210 nan 0.000 0.415 511 A N 0.545 122.986 122.820 -0.631 0.000 1.917 511 A HA -0.304 4.017 4.320 0.001 0.000 0.219 511 A C 2.312 179.559 177.584 -0.561 0.000 1.182 511 A CA 2.223 53.522 52.037 -1.231 0.000 0.633 511 A CB -0.800 17.378 19.000 -1.370 0.000 0.819 511 A HN 0.533 nan 8.150 nan 0.000 0.448 512 E N -0.292 119.707 120.200 -0.335 0.000 2.023 512 E HA -0.212 4.138 4.350 0.001 0.000 0.196 512 E C 2.019 178.531 176.600 -0.148 0.000 1.003 512 E CA 1.376 57.663 56.400 -0.188 0.000 0.809 512 E CB -0.282 29.333 29.700 -0.141 0.000 0.755 512 E HN 0.584 nan 8.360 nan 0.000 0.449 513 L N 0.486 121.626 121.223 -0.139 0.000 2.043 513 L HA -0.264 4.076 4.340 0.001 0.000 0.212 513 L C 2.664 179.482 176.870 -0.086 0.000 1.075 513 L CA 1.357 56.138 54.840 -0.097 0.000 0.752 513 L CB -0.461 41.552 42.059 -0.077 0.000 0.891 513 L HN 0.294 nan 8.230 nan 0.000 0.432 514 A N -0.055 122.711 122.820 -0.089 0.000 1.873 514 A HA -0.264 4.056 4.320 0.001 0.000 0.218 514 A C 2.315 179.872 177.584 -0.044 0.000 1.193 514 A CA 1.919 53.949 52.037 -0.012 0.000 0.629 514 A CB -0.593 18.491 19.000 0.141 0.000 0.826 514 A HN 0.374 nan 8.150 nan 0.000 0.447 515 R N -0.651 119.825 120.500 -0.039 0.000 2.096 515 R HA -0.099 4.241 4.340 0.001 0.000 0.235 515 R C 2.507 178.768 176.300 -0.066 0.000 1.127 515 R CA 1.115 57.197 56.100 -0.031 0.000 0.968 515 R CB -0.624 29.664 30.300 -0.020 0.000 0.861 515 R HN 0.544 nan 8.270 nan 0.000 0.440 516 A N 2.087 124.862 122.820 -0.075 0.000 1.884 516 A HA -0.210 4.111 4.320 0.001 0.000 0.219 516 A C 2.124 179.648 177.584 -0.100 0.000 1.197 516 A CA 1.717 53.709 52.037 -0.076 0.000 0.637 516 A CB -0.531 18.427 19.000 -0.070 0.000 0.827 516 A HN 0.141 nan 8.150 nan 0.000 0.450 517 I N -0.173 120.312 120.570 -0.141 0.000 2.286 517 I HA -0.211 3.959 4.170 0.001 0.000 0.248 517 I C 2.422 178.355 176.117 -0.306 0.000 1.115 517 I CA 1.265 62.432 61.300 -0.221 0.000 1.392 517 I CB -1.473 36.349 38.000 -0.296 0.000 1.065 517 I HN 0.330 nan 8.210 nan 0.000 0.418 518 I N 0.978 121.369 120.570 -0.299 0.000 2.202 518 I HA -0.240 3.930 4.170 0.001 0.000 0.242 518 I C 2.545 178.597 176.117 -0.107 0.000 1.091 518 I CA 1.339 62.496 61.300 -0.237 0.000 1.368 518 I CB -0.400 37.534 38.000 -0.110 0.000 1.058 518 I HN 0.210 nan 8.210 nan 0.000 0.410 519 E N 0.856 121.009 120.200 -0.078 0.000 2.028 519 E HA -0.195 4.155 4.350 0.001 0.000 0.191 519 E C 2.335 178.910 176.600 -0.042 0.000 0.988 519 E CA 1.779 58.153 56.400 -0.043 0.000 0.799 519 E CB -0.140 29.539 29.700 -0.035 0.000 0.755 519 E HN 0.513 nan 8.360 nan 0.000 0.447 520 S N 1.032 116.699 115.700 -0.056 0.000 2.387 520 S HA -0.212 4.258 4.470 0.001 0.000 0.230 520 S C 1.961 176.541 174.600 -0.032 0.000 1.035 520 S CA 1.052 59.227 58.200 -0.043 0.000 1.014 520 S CB -0.265 62.905 63.200 -0.049 0.000 0.836 520 S HN 0.140 nan 8.310 nan 0.000 0.466 521 R N 0.922 121.395 120.500 -0.046 0.000 2.115 521 R HA 0.174 4.515 4.340 0.001 0.000 0.226 521 R C 1.714 178.018 176.300 0.007 0.000 1.100 521 R CA 0.647 56.741 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 0.476 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 0.001 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 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517