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_Z 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 0.046 0.000 1.349 301 T CB 0.000 68.898 68.868 0.051 0.000 0.612 302 T N 3.253 117.845 114.554 0.063 0.000 3.237 302 T HA 0.528 4.878 4.350 0.000 0.000 0.319 302 T C -0.857 173.889 174.700 0.077 0.000 1.037 302 T CA -0.670 61.475 62.100 0.075 0.000 1.048 302 T CB 0.690 69.608 68.868 0.084 0.000 1.081 302 T HN 0.443 nan 8.240 nan 0.000 0.455 303 I N 2.914 123.533 120.570 0.082 0.000 2.562 303 I HA 0.759 4.929 4.170 0.000 0.000 0.301 303 I C -0.227 175.945 176.117 0.092 0.000 1.003 303 I CA -1.153 60.200 61.300 0.088 0.000 1.127 303 I CB 1.733 39.791 38.000 0.096 0.000 1.304 303 I HN 0.378 nan 8.210 nan 0.000 0.446 304 V N 4.018 123.992 119.914 0.101 0.000 2.851 304 V HA 0.863 4.983 4.120 0.000 0.000 0.307 304 V C -1.023 175.144 176.094 0.123 0.000 1.129 304 V CA -0.324 62.041 62.300 0.108 0.000 0.932 304 V CB 2.029 33.922 31.823 0.117 0.000 1.024 304 V HN 0.969 nan 8.190 nan 0.000 0.426 305 A N 6.455 129.352 122.820 0.129 0.000 2.365 305 A HA 0.947 5.267 4.320 0.000 0.000 0.318 305 A C -1.499 176.184 177.584 0.166 0.000 1.091 305 A CA -0.626 51.499 52.037 0.147 0.000 0.763 305 A CB 1.617 20.704 19.000 0.144 0.000 1.248 305 A HN 0.891 nan 8.150 nan 0.000 0.442 306 L N 1.178 122.518 121.223 0.196 0.000 2.381 306 L HA 0.559 4.899 4.340 0.000 0.000 0.268 306 L C -0.213 176.817 176.870 0.266 0.000 0.997 306 L CA -0.607 54.377 54.840 0.241 0.000 0.818 306 L CB 2.427 44.654 42.059 0.279 0.000 1.310 306 L HN 0.790 nan 8.230 nan 0.000 0.416 307 K N 2.692 123.258 120.400 0.277 0.000 2.307 307 K HA 0.477 4.797 4.320 0.000 0.000 0.263 307 K C -1.520 175.260 176.600 0.300 0.000 0.973 307 K CA -0.488 55.923 56.287 0.207 0.000 0.846 307 K CB 1.188 33.778 32.500 0.149 0.000 1.100 307 K HN 0.432 nan 8.250 nan 0.000 0.438 308 Y N 2.049 122.437 120.300 0.147 0.000 2.633 308 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 308 Y C -2.070 173.875 175.900 0.074 0.000 1.045 308 Y CA -2.577 55.576 58.100 0.088 0.000 1.098 308 Y CB 0.559 39.057 38.460 0.063 0.000 1.296 308 Y HN 0.405 nan 8.280 nan 0.000 0.494 309 P HA -0.237 nan 4.420 nan 0.000 0.216 309 P C 1.521 178.817 177.300 -0.006 0.000 1.167 309 P CA 2.989 66.134 63.100 0.074 0.000 0.914 309 P CB -0.452 31.329 31.700 0.136 0.000 0.793 310 G N -0.944 107.898 108.800 0.070 0.000 2.459 310 G HA2 0.096 4.056 3.960 0.000 0.000 0.217 310 G HA3 0.096 4.056 3.960 0.000 0.000 0.217 310 G C 0.975 175.777 174.900 -0.164 0.000 1.183 310 G CA 1.392 46.519 45.100 0.045 0.000 0.776 310 G HN 0.668 nan 8.290 nan 0.000 0.552 311 G N -1.649 106.624 108.800 -0.877 0.000 2.619 311 G HA2 0.495 4.455 3.960 0.000 0.000 0.146 311 G HA3 0.495 4.455 3.960 0.000 0.000 0.146 311 G C -1.331 173.171 174.900 -0.664 0.000 1.192 311 G CA 0.338 45.198 45.100 -0.400 0.000 1.063 311 G HN 1.023 nan 8.290 nan 0.000 0.538 312 V N -1.768 118.052 119.914 -0.158 0.000 2.823 312 V HA 0.884 5.004 4.120 0.000 0.000 0.312 312 V C -0.636 175.625 176.094 0.279 0.000 1.072 312 V CA -1.026 61.319 62.300 0.075 0.000 0.937 312 V CB 1.314 33.199 31.823 0.104 0.000 1.013 312 V HN 1.197 nan 8.190 nan 0.000 0.430 313 V N 5.240 125.348 119.914 0.323 0.000 2.680 313 V HA 0.834 4.954 4.120 0.000 0.000 0.309 313 V C -0.530 175.676 176.094 0.187 0.000 1.052 313 V CA -0.613 61.838 62.300 0.252 0.000 0.908 313 V CB 1.870 33.831 31.823 0.229 0.000 1.001 313 V HN 1.171 nan 8.190 nan 0.000 0.431 314 M N 6.280 125.969 119.600 0.149 0.000 2.386 314 M HA 0.886 5.366 4.480 0.000 0.000 0.293 314 M C -1.269 175.094 176.300 0.104 0.000 1.120 314 M CA -0.274 55.105 55.300 0.131 0.000 0.909 314 M CB 1.990 34.671 32.600 0.135 0.000 1.661 314 M HN 0.928 nan 8.290 nan 0.000 0.452 315 A N 2.849 125.728 122.820 0.100 0.000 2.520 315 A HA 0.923 5.243 4.320 0.000 0.000 0.298 315 A C -1.001 176.632 177.584 0.082 0.000 1.051 315 A CA -0.318 51.768 52.037 0.082 0.000 0.690 315 A CB 1.775 20.825 19.000 0.082 0.000 1.281 315 A HN 1.058 nan 8.150 nan 0.000 0.402 316 G N 0.776 109.616 108.800 0.066 0.000 2.659 316 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 316 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 316 G C -0.656 174.276 174.900 0.054 0.000 1.369 316 G CA -0.042 45.097 45.100 0.065 0.000 0.937 316 G HN 1.080 nan 8.290 nan 0.000 0.485 317 D N -0.845 119.587 120.400 0.054 0.000 2.273 317 D HA 0.186 4.826 4.640 0.000 0.000 0.247 317 D C 0.965 177.280 176.300 0.026 0.000 1.313 317 D CA -0.220 53.805 54.000 0.043 0.000 0.974 317 D CB 0.566 41.386 40.800 0.035 0.000 1.157 317 D HN 0.447 nan 8.370 nan 0.000 0.533 318 R N -1.430 119.078 120.500 0.013 0.000 2.566 318 R HA 0.240 4.580 4.340 0.000 0.000 0.388 318 R C 0.146 176.445 176.300 -0.002 0.000 0.989 318 R CA -0.700 55.401 56.100 0.003 0.000 1.164 318 R CB -0.325 29.972 30.300 -0.005 0.000 1.459 318 R HN 0.300 nan 8.270 nan 0.000 0.553 319 R N 1.788 122.287 120.500 -0.002 0.000 2.694 319 R HA 0.180 4.520 4.340 0.000 0.000 0.268 319 R C -0.658 175.644 176.300 0.002 0.000 1.061 319 R CA 0.400 56.496 56.100 -0.007 0.000 1.133 319 R CB 0.772 31.065 30.300 -0.012 0.000 1.020 319 R HN 0.112 nan 8.270 nan 0.000 0.475 320 S N 1.823 117.523 115.700 -0.001 0.000 2.750 320 S HA 0.254 4.724 4.470 0.000 0.000 0.276 320 S C -1.290 173.311 174.600 0.000 0.000 1.165 320 S CA -0.608 57.595 58.200 0.004 0.000 1.047 320 S CB 1.185 64.389 63.200 0.006 0.000 1.056 320 S HN 0.694 nan 8.310 nan 0.000 0.481 321 T N 3.272 117.828 114.554 0.003 0.000 2.859 321 T HA 0.538 4.888 4.350 0.000 0.000 0.281 321 T C -0.929 173.772 174.700 0.001 0.000 1.005 321 T CA -0.334 61.766 62.100 0.000 0.000 1.025 321 T CB 1.324 70.192 68.868 0.001 0.000 0.977 321 T HN 0.739 nan 8.240 nan 0.000 0.458 322 Q N 3.710 123.509 119.800 -0.001 0.000 2.414 322 Q HA 0.505 4.845 4.340 0.000 0.000 0.256 322 Q C 0.341 176.340 176.000 -0.002 0.000 0.974 322 Q CA 0.011 55.813 55.803 -0.001 0.000 0.723 322 Q CB 0.511 29.248 28.738 -0.002 0.000 1.281 322 Q HN 1.196 nan 8.270 nan 0.000 0.470 323 G N 4.050 112.850 108.800 -0.000 0.000 2.509 323 G HA2 -0.362 3.598 3.960 0.000 0.000 0.259 323 G HA3 -0.362 3.598 3.960 0.000 0.000 0.259 323 G C -0.138 174.761 174.900 -0.001 0.000 1.169 323 G CA 0.117 45.217 45.100 -0.000 0.000 0.953 323 G HN 0.904 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 0.461 5.202 4.740 0.000 0.000 0.291 324 N C 0.283 175.788 175.510 -0.007 0.000 1.323 324 N CA -0.094 52.953 53.050 -0.005 0.000 0.934 324 N CB 0.572 39.057 38.487 -0.004 0.000 1.255 324 N HN 0.692 nan 8.380 nan 0.000 0.509 325 M N 1.567 121.163 119.600 -0.007 0.000 2.204 325 M HA 0.369 4.849 4.480 0.000 0.000 0.293 325 M C -1.537 174.758 176.300 -0.009 0.000 0.994 325 M CA -0.720 54.575 55.300 -0.008 0.000 0.925 325 M CB 1.688 34.284 32.600 -0.007 0.000 1.577 325 M HN -0.020 nan 8.290 nan 0.000 0.439 326 I N 3.855 124.418 120.570 -0.012 0.000 2.752 326 I HA 0.003 4.173 4.170 0.000 0.000 0.287 326 I C 0.980 177.091 176.117 -0.010 0.000 1.188 326 I CA 0.901 62.194 61.300 -0.013 0.000 1.427 326 I CB 1.213 39.202 38.000 -0.018 0.000 1.365 326 I HN 0.833 nan 8.210 nan 0.000 0.585 327 S N 2.279 117.974 115.700 -0.008 0.000 2.960 327 S HA 0.610 5.080 4.470 0.000 0.000 0.256 327 S C 0.069 174.666 174.600 -0.005 0.000 1.017 327 S CA -0.012 58.184 58.200 -0.006 0.000 1.144 327 S CB 0.189 63.387 63.200 -0.004 0.000 1.109 327 S HN 1.002 nan 8.310 nan 0.000 0.638 328 G N 1.525 110.321 108.800 -0.007 0.000 2.556 328 G HA2 0.526 4.487 3.960 0.000 0.000 0.294 328 G HA3 0.526 4.487 3.960 0.000 0.000 0.294 328 G C -0.618 174.274 174.900 -0.013 0.000 1.516 328 G CA -0.982 44.115 45.100 -0.006 0.000 0.824 328 G HN 0.243 nan 8.290 nan 0.000 0.535 329 R N -0.192 120.299 120.500 -0.016 0.000 2.504 329 R HA 0.281 4.621 4.340 0.000 0.000 0.396 329 R C -0.485 175.798 176.300 -0.028 0.000 0.896 329 R CA 0.102 56.185 56.100 -0.027 0.000 1.152 329 R CB 0.738 31.016 30.300 -0.037 0.000 1.681 329 R HN 0.479 nan 8.270 nan 0.000 0.537 330 D N 0.220 120.610 120.400 -0.016 0.000 2.615 330 D HA 0.045 4.685 4.640 0.000 0.000 0.274 330 D C -0.091 176.205 176.300 -0.007 0.000 1.512 330 D CA -0.237 53.755 54.000 -0.013 0.000 0.803 330 D CB 0.155 40.948 40.800 -0.011 0.000 1.182 330 D HN -0.070 nan 8.370 nan 0.000 0.473 331 V N 1.751 121.663 119.914 -0.002 0.000 2.521 331 V HA 0.164 4.284 4.120 0.000 0.000 0.286 331 V C 1.009 177.092 176.094 -0.019 0.000 1.034 331 V CA -0.359 61.944 62.300 0.005 0.000 1.045 331 V CB 0.662 32.498 31.823 0.022 0.000 0.974 331 V HN 0.046 nan 8.190 nan 0.000 0.480 332 R N 4.530 124.998 120.500 -0.053 0.000 2.291 332 R HA 0.190 4.530 4.340 0.000 0.000 0.333 332 R C 0.539 176.723 176.300 -0.193 0.000 1.082 332 R CA -0.050 55.938 56.100 -0.186 0.000 0.948 332 R CB 0.496 30.588 30.300 -0.346 0.000 1.009 332 R HN 0.690 nan 8.270 nan 0.000 0.460 333 K N 0.783 121.114 120.400 -0.115 0.000 2.352 333 K HA 0.133 4.453 4.320 0.000 0.000 0.194 333 K C 0.338 176.958 176.600 0.035 0.000 1.038 333 K CA 0.363 56.662 56.287 0.019 0.000 1.023 333 K CB 0.846 33.379 32.500 0.055 0.000 0.840 333 K HN 0.169 nan 8.250 nan 0.000 0.519 334 V N 1.647 121.484 119.914 -0.127 0.000 2.459 334 V HA 0.334 4.454 4.120 0.000 0.000 0.295 334 V C -1.080 174.899 176.094 -0.192 0.000 1.029 334 V CA -0.859 61.426 62.300 -0.024 0.000 0.874 334 V CB 0.871 32.700 31.823 0.011 0.000 0.985 334 V HN 0.021 nan 8.190 nan 0.000 0.438 335 Y N 3.140 123.481 120.300 0.069 0.000 2.499 335 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 335 Y C 0.137 176.069 175.900 0.053 0.000 0.987 335 Y CA -0.953 57.181 58.100 0.057 0.000 1.044 335 Y CB 1.850 40.346 38.460 0.061 0.000 1.245 335 Y HN 0.441 nan 8.280 nan 0.000 0.461 336 I N 2.528 123.212 120.570 0.190 0.000 2.396 336 I HA 0.099 4.269 4.170 0.000 0.000 0.289 336 I C 0.502 176.674 176.117 0.091 0.000 1.056 336 I CA 0.193 61.560 61.300 0.111 0.000 1.365 336 I CB 1.151 39.185 38.000 0.056 0.000 1.407 336 I HN 0.823 nan 8.210 nan 0.000 0.509 337 T N 3.448 118.032 114.554 0.050 0.000 2.852 337 T HA -0.001 4.349 4.350 0.000 0.000 0.256 337 T C 0.305 174.951 174.700 -0.090 0.000 1.038 337 T CA 0.593 62.661 62.100 -0.053 0.000 1.141 337 T CB -0.074 68.699 68.868 -0.158 0.000 0.869 337 T HN 0.823 nan 8.240 nan 0.000 0.439 338 D N -0.399 119.970 120.400 -0.052 0.000 2.825 338 D HA 0.162 4.802 4.640 0.000 0.000 0.327 338 D C -0.122 176.158 176.300 -0.034 0.000 1.277 338 D CA -0.593 53.385 54.000 -0.037 0.000 0.950 338 D CB 0.155 40.934 40.800 -0.034 0.000 1.438 338 D HN -0.230 nan 8.370 nan 0.000 0.526 339 D N -0.870 119.490 120.400 -0.067 0.000 2.191 339 D HA -0.204 4.436 4.640 0.000 0.000 0.195 339 D C 0.524 176.558 176.300 -0.442 0.000 1.003 339 D CA 1.814 55.659 54.000 -0.257 0.000 0.867 339 D CB -0.037 40.593 40.800 -0.285 0.000 0.926 339 D HN 0.431 nan 8.370 nan 0.000 0.450 340 Y N -0.700 119.627 120.300 0.046 0.000 2.682 340 Y HA 0.227 4.777 4.550 0.000 0.000 0.251 340 Y C 0.006 175.984 175.900 0.130 0.000 1.172 340 Y CA -0.230 57.920 58.100 0.083 0.000 1.186 340 Y CB 1.010 39.535 38.460 0.107 0.000 1.216 340 Y HN -0.282 nan 8.280 nan 0.000 0.540 341 T N 0.658 115.330 114.554 0.196 0.000 2.928 341 T HA 0.797 5.147 4.350 0.000 0.000 0.296 341 T C -0.533 174.250 174.700 0.139 0.000 1.000 341 T CA -0.708 61.512 62.100 0.200 0.000 0.989 341 T CB 1.672 70.636 68.868 0.160 0.000 1.005 341 T HN 0.129 nan 8.240 nan 0.000 0.442 342 A N 2.039 124.962 122.820 0.172 0.000 2.365 342 A HA 0.904 5.224 4.320 0.000 0.000 0.318 342 A C -0.181 177.517 177.584 0.190 0.000 1.091 342 A CA -0.892 51.240 52.037 0.159 0.000 0.763 342 A CB 1.872 20.956 19.000 0.140 0.000 1.248 342 A HN 0.719 nan 8.150 nan 0.000 0.442 343 T N 0.867 115.543 114.554 0.203 0.000 2.881 343 T HA 0.628 4.979 4.350 0.000 0.000 0.291 343 T C -0.037 174.795 174.700 0.220 0.000 0.990 343 T CA 0.243 62.465 62.100 0.202 0.000 0.976 343 T CB 0.815 69.813 68.868 0.217 0.000 0.970 343 T HN 1.362 nan 8.240 nan 0.000 0.438 344 G N 3.605 112.513 108.800 0.179 0.000 2.400 344 G HA2 0.689 4.649 3.960 0.000 0.000 0.333 344 G HA3 0.689 4.649 3.960 0.000 0.000 0.333 344 G C -1.016 173.979 174.900 0.157 0.000 1.143 344 G CA -0.842 44.365 45.100 0.179 0.000 0.914 344 G HN 0.823 nan 8.290 nan 0.000 0.480 345 I N -0.194 120.480 120.570 0.173 0.000 2.534 345 I HA 0.758 4.929 4.170 0.000 0.000 0.288 345 I C 0.138 176.334 176.117 0.131 0.000 1.077 345 I CA -1.585 59.808 61.300 0.156 0.000 1.051 345 I CB 1.496 39.612 38.000 0.193 0.000 1.234 345 I HN 0.648 nan 8.210 nan 0.000 0.425 346 A N 3.424 126.310 122.820 0.110 0.000 2.282 346 A HA 1.058 5.378 4.320 0.000 0.000 0.324 346 A C 0.555 178.182 177.584 0.071 0.000 1.119 346 A CA -0.205 51.884 52.037 0.086 0.000 0.880 346 A CB 0.487 19.535 19.000 0.078 0.000 1.294 346 A HN 2.141 nan 8.150 nan 0.000 0.493 347 G N -1.026 107.805 108.800 0.052 0.000 2.632 347 G HA2 0.015 3.975 3.960 0.000 0.000 0.224 347 G HA3 0.015 3.975 3.960 0.000 0.000 0.224 347 G C 0.074 174.983 174.900 0.016 0.000 1.341 347 G CA -0.234 44.886 45.100 0.033 0.000 0.880 347 G HN 1.659 nan 8.290 nan 0.000 0.566 348 T N 1.330 115.880 114.554 -0.007 0.000 2.709 348 T HA 0.334 4.685 4.350 0.000 0.000 0.269 348 T C 1.851 176.530 174.700 -0.034 0.000 1.008 348 T CA 1.248 63.332 62.100 -0.026 0.000 1.194 348 T CB 0.777 69.614 68.868 -0.050 0.000 0.986 348 T HN 1.853 nan 8.240 nan 0.000 0.508 349 A N 3.958 126.768 122.820 -0.016 0.000 1.972 349 A HA 0.089 4.409 4.320 0.000 0.000 0.219 349 A C 2.554 180.122 177.584 -0.027 0.000 1.169 349 A CA 1.490 53.526 52.037 -0.002 0.000 0.635 349 A CB -0.866 18.142 19.000 0.013 0.000 0.810 349 A HN 0.958 nan 8.150 nan 0.000 0.446 350 A N -0.345 122.445 122.820 -0.050 0.000 1.883 350 A HA -0.058 4.262 4.320 0.000 0.000 0.217 350 A C 2.143 179.647 177.584 -0.133 0.000 1.186 350 A CA 2.035 54.027 52.037 -0.074 0.000 0.624 350 A CB -0.899 18.059 19.000 -0.071 0.000 0.822 350 A HN 0.548 nan 8.150 nan 0.000 0.444 351 V N -0.520 119.279 119.914 -0.192 0.000 2.719 351 V HA -0.055 4.065 4.120 0.000 0.000 0.252 351 V C 2.835 178.704 176.094 -0.375 0.000 1.065 351 V CA 1.251 63.325 62.300 -0.378 0.000 1.086 351 V CB -1.367 30.164 31.823 -0.487 0.000 0.700 351 V HN 0.600 nan 8.190 nan 0.000 0.467 352 A N 1.071 123.795 122.820 -0.160 0.000 1.841 352 A HA -0.171 4.149 4.320 0.000 0.000 0.216 352 A C 2.342 179.902 177.584 -0.039 0.000 1.199 352 A CA 2.420 54.441 52.037 -0.027 0.000 0.621 352 A CB -0.929 18.104 19.000 0.054 0.000 0.835 352 A HN 0.347 nan 8.150 nan 0.000 0.445 353 V N 0.468 120.351 119.914 -0.051 0.000 2.594 353 V HA -0.245 3.875 4.120 0.000 0.000 0.253 353 V C 2.462 178.449 176.094 -0.178 0.000 1.069 353 V CA 2.226 64.440 62.300 -0.142 0.000 1.082 353 V CB -0.932 30.879 31.823 -0.020 0.000 0.680 353 V HN 0.767 nan 8.190 nan 0.000 0.469 354 E N -0.016 120.106 120.200 -0.130 0.000 2.046 354 E HA -0.187 4.163 4.350 0.000 0.000 0.190 354 E C 2.205 178.800 176.600 -0.010 0.000 0.982 354 E CA 1.194 57.532 56.400 -0.104 0.000 0.800 354 E CB -0.139 29.470 29.700 -0.152 0.000 0.756 354 E HN 0.439 nan 8.360 nan 0.000 0.449 355 F N 1.443 121.329 119.950 -0.106 0.000 2.025 355 F HA -0.211 4.316 4.527 0.000 0.000 0.297 355 F C 2.619 178.366 175.800 -0.089 0.000 1.132 355 F CA 1.228 59.165 58.000 -0.105 0.000 1.191 355 F CB -1.469 37.456 39.000 -0.125 0.000 0.963 355 F HN 0.147 nan 8.300 nan 0.000 0.481 356 A N -0.030 122.823 122.820 0.056 0.000 1.869 356 A HA -0.311 4.009 4.320 0.000 0.000 0.218 356 A C 2.441 179.963 177.584 -0.102 0.000 1.203 356 A CA 2.487 54.461 52.037 -0.104 0.000 0.638 356 A CB -1.062 17.581 19.000 -0.595 0.000 0.831 356 A HN 0.390 nan 8.150 nan 0.000 0.450 357 R N -0.729 119.663 120.500 -0.180 0.000 2.070 357 R HA -0.147 4.193 4.340 0.000 0.000 0.233 357 R C 2.157 178.446 176.300 -0.019 0.000 1.137 357 R CA 1.920 57.953 56.100 -0.111 0.000 0.945 357 R CB -0.485 29.746 30.300 -0.115 0.000 0.845 357 R HN 0.478 nan 8.270 nan 0.000 0.430 358 L N 0.252 121.492 121.223 0.028 0.000 2.027 358 L HA -0.165 4.175 4.340 0.000 0.000 0.206 358 L C 2.188 179.123 176.870 0.109 0.000 1.074 358 L CA 1.747 56.623 54.840 0.060 0.000 0.745 358 L CB -1.078 41.032 42.059 0.084 0.000 0.898 358 L HN 0.237 nan 8.230 nan 0.000 0.433 359 Y N 1.177 121.458 120.300 -0.032 0.000 2.040 359 Y HA -0.339 4.211 4.550 0.000 0.000 0.275 359 Y C 2.533 178.411 175.900 -0.038 0.000 1.171 359 Y CA 1.817 59.878 58.100 -0.065 0.000 1.123 359 Y CB -1.272 37.118 38.460 -0.115 0.000 0.963 359 Y HN 0.313 nan 8.280 nan 0.000 0.493 360 A N -0.488 122.263 122.820 -0.115 0.000 1.940 360 A HA -0.254 4.066 4.320 0.000 0.000 0.221 360 A C 2.458 179.985 177.584 -0.095 0.000 1.190 360 A CA 2.790 54.716 52.037 -0.185 0.000 0.647 360 A CB -1.440 17.505 19.000 -0.091 0.000 0.821 360 A HN 0.383 nan 8.150 nan 0.000 0.457 361 V N -0.497 119.401 119.914 -0.028 0.000 2.379 361 V HA -0.223 3.897 4.120 0.000 0.000 0.245 361 V C 2.461 178.582 176.094 0.046 0.000 1.044 361 V CA 2.094 64.396 62.300 0.004 0.000 1.036 361 V CB -0.700 31.119 31.823 -0.006 0.000 0.664 361 V HN 0.714 nan 8.190 nan 0.000 0.453 362 E N 0.136 120.369 120.200 0.055 0.000 2.051 362 E HA -0.200 4.150 4.350 0.000 0.000 0.192 362 E C 2.289 178.968 176.600 0.130 0.000 0.991 362 E CA 1.316 57.791 56.400 0.124 0.000 0.799 362 E CB -0.091 29.693 29.700 0.139 0.000 0.748 362 E HN 0.526 nan 8.360 nan 0.000 0.449 363 L N 0.625 121.844 121.223 -0.007 0.000 1.989 363 L HA -0.238 4.102 4.340 0.000 0.000 0.211 363 L C 2.761 179.667 176.870 0.059 0.000 1.071 363 L CA 1.860 56.676 54.840 -0.039 0.000 0.749 363 L CB -0.570 41.346 42.059 -0.237 0.000 0.890 363 L HN 0.281 nan 8.230 nan 0.000 0.431 364 E N -0.854 119.369 120.200 0.038 0.000 2.153 364 E HA -0.290 4.060 4.350 0.000 0.000 0.194 364 E C 2.180 178.846 176.600 0.111 0.000 0.988 364 E CA 1.067 57.504 56.400 0.061 0.000 0.811 364 E CB -0.108 29.613 29.700 0.035 0.000 0.746 364 E HN 0.511 nan 8.360 nan 0.000 0.466 365 H N -0.869 118.225 119.070 0.040 0.000 2.319 365 H HA -0.211 4.345 4.556 0.000 0.000 0.299 365 H C 1.976 177.346 175.328 0.070 0.000 1.092 365 H CA 1.837 57.912 56.048 0.046 0.000 1.302 365 H CB -0.174 29.618 29.762 0.051 0.000 1.373 365 H HN 0.319 nan 8.280 nan 0.000 0.497 366 Y N 1.647 121.894 120.300 -0.088 0.000 2.145 366 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 366 Y C 2.792 178.628 175.900 -0.106 0.000 1.145 366 Y CA 2.159 60.176 58.100 -0.137 0.000 1.148 366 Y CB -0.376 38.056 38.460 -0.046 0.000 0.981 366 Y HN 0.326 nan 8.280 nan 0.000 0.507 367 E N 0.255 120.485 120.200 0.052 0.000 2.023 367 E HA -0.280 4.070 4.350 0.000 0.000 0.196 367 E C 2.144 178.681 176.600 -0.105 0.000 1.003 367 E CA 1.851 58.244 56.400 -0.012 0.000 0.809 367 E CB -0.159 29.575 29.700 0.057 0.000 0.755 367 E HN 0.464 nan 8.360 nan 0.000 0.449 368 K N 0.028 120.382 120.400 -0.076 0.000 2.160 368 K HA -0.167 4.153 4.320 0.000 0.000 0.206 368 K C 2.251 178.762 176.600 -0.148 0.000 1.047 368 K CA 1.121 57.360 56.287 -0.080 0.000 0.930 368 K CB -0.078 32.404 32.500 -0.029 0.000 0.720 368 K HN 0.252 nan 8.250 nan 0.000 0.450 369 L N 0.476 121.543 121.223 -0.261 0.000 2.084 369 L HA -0.105 4.235 4.340 0.000 0.000 0.202 369 L C 1.980 178.666 176.870 -0.306 0.000 1.074 369 L CA 0.931 55.592 54.840 -0.298 0.000 0.757 369 L CB -0.027 41.783 42.059 -0.415 0.000 0.918 369 L HN 0.072 nan 8.230 nan 0.000 0.444 370 E N -0.322 119.594 120.200 -0.474 0.000 2.474 370 E HA 0.069 4.419 4.350 0.000 0.000 0.194 370 E C 1.472 177.925 176.600 -0.245 0.000 1.041 370 E CA 0.755 56.898 56.400 -0.428 0.000 0.874 370 E CB 0.461 29.708 29.700 -0.756 0.000 0.914 370 E HN 0.494 nan 8.360 nan 0.000 0.498 371 G N 0.435 109.117 108.800 -0.196 0.000 2.176 371 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 371 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 371 G C 0.253 175.128 174.900 -0.042 0.000 0.979 371 G CA 0.461 45.505 45.100 -0.093 0.000 0.641 371 G HN 0.164 nan 8.290 nan 0.000 0.530 372 V N 1.795 121.687 119.914 -0.037 0.000 2.808 372 V HA 0.583 4.703 4.120 0.000 0.000 0.308 372 V C -2.049 174.134 176.094 0.148 0.000 1.099 372 V CA -1.439 60.897 62.300 0.060 0.000 0.920 372 V CB 2.585 34.459 31.823 0.085 0.000 1.014 372 V HN 0.131 nan 8.190 nan 0.000 0.425 373 P HA 0.176 nan 4.420 nan 0.000 0.270 373 P C -0.277 177.156 177.300 0.222 0.000 1.223 373 P CA -0.121 63.096 63.100 0.195 0.000 0.785 373 P CB 0.869 32.644 31.700 0.125 0.000 0.923 374 L N 0.944 122.246 121.223 0.132 0.000 2.473 374 L HA 0.076 4.416 4.340 0.000 0.000 0.268 374 L C 1.230 178.108 176.870 0.013 0.000 1.215 374 L CA 0.033 54.839 54.840 -0.056 0.000 0.823 374 L CB -0.356 41.542 42.059 -0.267 0.000 1.099 374 L HN 0.404 nan 8.230 nan 0.000 0.483 375 T N 0.619 115.178 114.554 0.009 0.000 2.906 375 T HA -0.099 4.251 4.350 0.000 0.000 0.320 375 T C 0.840 175.567 174.700 0.044 0.000 1.088 375 T CA -0.178 61.962 62.100 0.067 0.000 1.120 375 T CB 0.323 69.221 68.868 0.051 0.000 1.000 375 T HN 0.425 nan 8.240 nan 0.000 0.550 376 F N 1.780 121.703 119.950 -0.046 0.000 2.161 376 F HA -0.092 4.436 4.527 0.000 0.000 0.300 376 F C 2.366 178.115 175.800 -0.084 0.000 1.089 376 F CA 1.441 59.406 58.000 -0.059 0.000 1.282 376 F CB -0.822 38.141 39.000 -0.061 0.000 1.010 376 F HN 0.702 nan 8.300 nan 0.000 0.485 377 A N 0.235 123.031 122.820 -0.039 0.000 1.892 377 A HA -0.142 4.178 4.320 0.000 0.000 0.218 377 A C 2.557 179.980 177.584 -0.270 0.000 1.188 377 A CA 1.977 53.920 52.037 -0.158 0.000 0.631 377 A CB -1.787 17.190 19.000 -0.039 0.000 0.822 377 A HN 0.493 nan 8.150 nan 0.000 0.447 378 G N -0.465 108.213 108.800 -0.205 0.000 2.433 378 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 378 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 378 G C 1.635 176.378 174.900 -0.262 0.000 1.186 378 G CA 1.093 46.054 45.100 -0.233 0.000 0.779 378 G HN 0.579 nan 8.290 nan 0.000 0.543 379 K N -0.059 120.184 120.400 -0.261 0.000 2.107 379 K HA -0.121 4.199 4.320 0.000 0.000 0.211 379 K C 2.412 178.855 176.600 -0.261 0.000 1.049 379 K CA 1.347 57.509 56.287 -0.208 0.000 0.927 379 K CB -0.317 32.035 32.500 -0.245 0.000 0.714 379 K HN 0.341 nan 8.250 nan 0.000 0.452 380 I N 0.976 121.239 120.570 -0.512 0.000 2.226 380 I HA -0.286 3.884 4.170 0.000 0.000 0.245 380 I C 2.239 178.066 176.117 -0.482 0.000 1.100 380 I CA 1.125 62.097 61.300 -0.546 0.000 1.374 380 I CB -0.291 37.188 38.000 -0.869 0.000 1.057 380 I HN 0.235 nan 8.210 nan 0.000 0.413 381 N N 0.689 119.113 118.700 -0.459 0.000 2.142 381 N HA -0.164 4.576 4.740 0.000 0.000 0.186 381 N C 1.937 177.323 175.510 -0.207 0.000 1.023 381 N CA 1.232 54.087 53.050 -0.325 0.000 0.852 381 N CB 0.063 38.416 38.487 -0.223 0.000 0.998 381 N HN 0.021 nan 8.380 nan 0.000 0.424 382 R N 0.758 121.146 120.500 -0.186 0.000 2.080 382 R HA -0.095 4.245 4.340 0.000 0.000 0.236 382 R C 2.242 178.378 176.300 -0.274 0.000 1.137 382 R CA 0.771 56.785 56.100 -0.143 0.000 0.943 382 R CB -1.501 28.781 30.300 -0.029 0.000 0.846 382 R HN 0.368 nan 8.270 nan 0.000 0.431 383 L N 0.525 121.464 121.223 -0.473 0.000 2.013 383 L HA -0.218 4.122 4.340 0.000 0.000 0.212 383 L C 2.260 178.757 176.870 -0.621 0.000 1.073 383 L CA 1.798 56.100 54.840 -0.897 0.000 0.753 383 L CB -0.451 40.913 42.059 -1.159 0.000 0.890 383 L HN 0.232 nan 8.230 nan 0.000 0.432 384 A N 0.035 122.733 122.820 -0.202 0.000 1.908 384 A HA -0.241 4.079 4.320 0.000 0.000 0.218 384 A C 2.098 179.672 177.584 -0.018 0.000 1.181 384 A CA 1.966 54.080 52.037 0.129 0.000 0.627 384 A CB -0.764 18.361 19.000 0.208 0.000 0.818 384 A HN 0.514 nan 8.150 nan 0.000 0.445 385 I N -1.375 119.147 120.570 -0.080 0.000 2.099 385 I HA -0.334 3.837 4.170 0.000 0.000 0.239 385 I C 2.699 178.763 176.117 -0.089 0.000 1.066 385 I CA 2.020 63.288 61.300 -0.054 0.000 1.324 385 I CB -0.343 37.626 38.000 -0.052 0.000 1.037 385 I HN 0.430 nan 8.210 nan 0.000 0.401 386 M N 0.376 119.865 119.600 -0.185 0.000 2.124 386 M HA -0.301 4.179 4.480 0.000 0.000 0.253 386 M C 2.253 178.442 176.300 -0.184 0.000 1.077 386 M CA 2.101 57.270 55.300 -0.218 0.000 1.085 386 M CB -0.179 32.139 32.600 -0.470 0.000 1.320 386 M HN 0.074 nan 8.290 nan 0.000 0.404 387 V N -0.347 119.376 119.914 -0.319 0.000 2.343 387 V HA -0.285 3.835 4.120 0.000 0.000 0.247 387 V C 2.343 178.459 176.094 0.035 0.000 1.051 387 V CA 2.281 64.492 62.300 -0.148 0.000 1.036 387 V CB -0.898 30.811 31.823 -0.190 0.000 0.654 387 V HN 0.523 nan 8.190 nan 0.000 0.451 388 R N 0.671 121.187 120.500 0.026 0.000 2.081 388 R HA -0.099 4.241 4.340 0.000 0.000 0.235 388 R C 1.970 178.300 176.300 0.051 0.000 1.131 388 R CA 1.505 57.635 56.100 0.050 0.000 0.960 388 R CB -0.653 29.676 30.300 0.048 0.000 0.856 388 R HN 0.533 nan 8.270 nan 0.000 0.436 389 G N -0.347 108.480 108.800 0.045 0.000 3.229 389 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 389 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 389 G C 0.369 175.316 174.900 0.077 0.000 1.256 389 G CA 0.241 45.372 45.100 0.052 0.000 1.042 389 G HN 0.438 nan 8.290 nan 0.000 0.497 390 N N -1.017 117.740 118.700 0.095 0.000 2.081 390 N HA 0.125 4.865 4.740 0.000 0.000 0.230 390 N C 1.554 177.104 175.510 0.068 0.000 1.351 390 N CA -0.388 52.720 53.050 0.097 0.000 0.840 390 N CB -0.000 38.609 38.487 0.204 0.000 1.189 390 N HN 0.125 nan 8.380 nan 0.000 0.503 391 L N 0.292 121.551 121.223 0.060 0.000 2.046 391 L HA -0.056 4.284 4.340 0.000 0.000 0.208 391 L C 2.169 179.056 176.870 0.030 0.000 1.077 391 L CA 1.685 56.553 54.840 0.046 0.000 0.747 391 L CB -0.445 41.639 42.059 0.041 0.000 0.896 391 L HN 0.309 nan 8.230 nan 0.000 0.432 392 A N 0.010 122.845 122.820 0.024 0.000 1.881 392 A HA -0.347 3.973 4.320 0.000 0.000 0.219 392 A C 2.433 180.021 177.584 0.007 0.000 1.215 392 A CA 2.463 54.508 52.037 0.014 0.000 0.648 392 A CB -1.094 17.913 19.000 0.011 0.000 0.832 392 A HN 0.571 nan 8.150 nan 0.000 0.455 393 A N -0.497 122.325 122.820 0.004 0.000 1.858 393 A HA 0.127 4.447 4.320 0.000 0.000 0.216 393 A C 2.585 180.166 177.584 -0.006 0.000 1.190 393 A CA 2.604 54.635 52.037 -0.010 0.000 0.617 393 A CB -1.291 17.692 19.000 -0.028 0.000 0.827 393 A HN 1.336 nan 8.150 nan 0.000 0.443 394 A N -1.027 121.796 122.820 0.006 0.000 1.948 394 A HA -0.198 4.122 4.320 0.000 0.000 0.220 394 A C 2.168 179.759 177.584 0.011 0.000 1.177 394 A CA 2.138 54.182 52.037 0.012 0.000 0.636 394 A CB -0.549 18.472 19.000 0.035 0.000 0.815 394 A HN 0.458 nan 8.150 nan 0.000 0.449 395 M N -0.703 118.904 119.600 0.012 0.000 2.108 395 M HA -0.210 4.270 4.480 0.000 0.000 0.261 395 M C 2.240 178.543 176.300 0.004 0.000 1.066 395 M CA 1.806 57.111 55.300 0.009 0.000 1.107 395 M CB -1.414 31.191 32.600 0.009 0.000 1.356 395 M HN 0.576 nan 8.290 nan 0.000 0.406 396 Q N -1.714 118.087 119.800 0.000 0.000 2.096 396 Q HA 0.036 4.376 4.340 0.000 0.000 0.197 396 Q C 1.764 177.761 176.000 -0.004 0.000 0.964 396 Q CA 1.298 57.099 55.803 -0.003 0.000 0.838 396 Q CB 0.198 28.933 28.738 -0.006 0.000 0.906 396 Q HN 0.711 nan 8.270 nan 0.000 0.444 397 G N -1.029 107.767 108.800 -0.007 0.000 4.062 397 G HA2 -0.064 3.896 3.960 0.000 0.000 0.171 397 G HA3 -0.064 3.896 3.960 0.000 0.000 0.171 397 G C -0.355 174.537 174.900 -0.014 0.000 0.858 397 G CA -0.598 44.497 45.100 -0.008 0.000 0.924 397 G HN 0.038 nan 8.290 nan 0.000 0.359 398 L N 2.855 124.063 121.223 -0.024 0.000 2.530 398 L HA 0.403 4.743 4.340 0.000 0.000 0.247 398 L C 0.164 177.008 176.870 -0.042 0.000 1.416 398 L CA 0.111 54.924 54.840 -0.044 0.000 1.202 398 L CB -0.217 41.804 42.059 -0.063 0.000 1.415 398 L HN 0.275 nan 8.230 nan 0.000 0.443 399 L N 1.925 123.137 121.223 -0.019 0.000 2.265 399 L HA 0.704 5.044 4.340 0.000 0.000 0.288 399 L C 0.159 177.035 176.870 0.011 0.000 1.058 399 L CA -0.313 54.532 54.840 0.008 0.000 0.809 399 L CB 0.822 42.894 42.059 0.022 0.000 1.179 399 L HN 0.365 nan 8.230 nan 0.000 0.429 400 A N 5.802 128.647 122.820 0.043 0.000 2.332 400 A HA 0.694 5.014 4.320 0.000 0.000 0.300 400 A C -1.567 176.153 177.584 0.227 0.000 1.153 400 A CA -0.446 51.643 52.037 0.087 0.000 0.764 400 A CB 0.926 19.876 19.000 -0.084 0.000 1.174 400 A HN 0.601 nan 8.150 nan 0.000 0.467 401 L N 5.325 126.645 121.223 0.162 0.000 2.316 401 L HA 0.560 4.900 4.340 0.000 0.000 0.280 401 L C -2.263 174.673 176.870 0.110 0.000 1.006 401 L CA -1.603 53.318 54.840 0.136 0.000 0.836 401 L CB 2.014 44.140 42.059 0.111 0.000 1.221 401 L HN 0.485 nan 8.230 nan 0.000 0.418 402 P HA 0.280 nan 4.420 nan 0.000 0.278 402 P C -1.312 176.039 177.300 0.086 0.000 1.258 402 P CA -0.557 62.520 63.100 -0.037 0.000 0.811 402 P CB 1.729 33.196 31.700 -0.389 0.000 1.063 403 L N 1.688 122.976 121.223 0.108 0.000 2.441 403 L HA 0.386 4.726 4.340 0.000 0.000 0.270 403 L C -1.166 175.814 176.870 0.184 0.000 0.973 403 L CA -1.157 53.797 54.840 0.190 0.000 0.842 403 L CB 1.701 43.852 42.059 0.154 0.000 1.239 403 L HN 0.203 nan 8.230 nan 0.000 0.406 404 L N 4.888 126.268 121.223 0.262 0.000 2.275 404 L HA 0.789 5.129 4.340 0.000 0.000 0.288 404 L C -0.293 176.740 176.870 0.272 0.000 1.046 404 L CA 0.112 55.105 54.840 0.256 0.000 0.805 404 L CB 1.488 43.728 42.059 0.302 0.000 1.193 404 L HN 0.638 nan 8.230 nan 0.000 0.426 405 A N 3.405 126.379 122.820 0.257 0.000 2.355 405 A HA 0.945 5.265 4.320 0.000 0.000 0.317 405 A C -0.300 177.450 177.584 0.278 0.000 1.094 405 A CA 0.150 52.333 52.037 0.243 0.000 0.764 405 A CB 1.347 20.462 19.000 0.192 0.000 1.230 405 A HN 0.943 nan 8.150 nan 0.000 0.448 406 G N -0.545 108.404 108.800 0.248 0.000 2.649 406 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 406 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 406 G C -2.160 172.757 174.900 0.028 0.000 1.426 406 G CA -0.411 44.833 45.100 0.239 0.000 0.794 406 G HN 0.898 nan 8.290 nan 0.000 0.483 407 Y N 1.013 121.270 120.300 -0.072 0.000 2.363 407 Y HA 0.466 5.016 4.550 0.000 0.000 0.325 407 Y C -0.655 175.055 175.900 -0.316 0.000 0.984 407 Y CA -0.867 57.136 58.100 -0.162 0.000 1.248 407 Y CB 1.843 40.328 38.460 0.041 0.000 1.116 407 Y HN 0.472 nan 8.280 nan 0.000 0.470 408 D N 6.419 126.393 120.400 -0.711 0.000 2.383 408 D HA 0.035 4.675 4.640 0.000 0.000 0.245 408 D C 1.374 177.373 176.300 -0.501 0.000 1.263 408 D CA 0.057 53.722 54.000 -0.559 0.000 0.936 408 D CB 0.289 40.773 40.800 -0.526 0.000 1.053 408 D HN 0.709 nan 8.370 nan 0.000 0.507 409 I N 0.417 120.731 120.570 -0.426 0.000 3.010 409 I HA -0.135 4.035 4.170 0.000 0.000 0.271 409 I C 0.558 176.580 176.117 -0.158 0.000 1.293 409 I CA 1.121 62.230 61.300 -0.318 0.000 1.452 409 I CB -0.349 37.333 38.000 -0.531 0.000 1.082 409 I HN 0.362 nan 8.210 nan 0.000 0.484 410 H N 1.018 119.996 119.070 -0.154 0.000 2.652 410 H HA 0.518 5.074 4.556 0.000 0.000 0.274 410 H C 1.268 176.527 175.328 -0.116 0.000 1.021 410 H CA -0.275 55.713 56.048 -0.101 0.000 1.187 410 H CB 0.412 30.139 29.762 -0.059 0.000 1.505 410 H HN 0.435 nan 8.280 nan 0.000 0.530 411 A N 0.691 123.459 122.820 -0.087 0.000 2.520 411 A HA 0.024 4.345 4.320 0.000 0.000 0.235 411 A C 1.376 178.914 177.584 -0.078 0.000 1.065 411 A CA 0.118 52.080 52.037 -0.125 0.000 0.764 411 A CB 0.360 19.205 19.000 -0.258 0.000 1.002 411 A HN 0.355 nan 8.150 nan 0.000 0.502 412 S N 0.387 116.052 115.700 -0.059 0.000 2.365 412 S HA -0.165 4.305 4.470 0.000 0.000 0.221 412 S C 0.897 175.474 174.600 -0.040 0.000 1.037 412 S CA 1.979 60.156 58.200 -0.038 0.000 1.060 412 S CB -0.291 62.891 63.200 -0.030 0.000 0.974 412 S HN 0.947 nan 8.310 nan 0.000 0.427 413 D N 2.061 122.430 120.400 -0.052 0.000 2.428 413 D HA 0.287 4.927 4.640 0.000 0.000 0.221 413 D C -2.741 173.517 176.300 -0.071 0.000 1.123 413 D CA -2.418 51.556 54.000 -0.044 0.000 0.869 413 D CB 1.112 41.893 40.800 -0.033 0.000 1.032 413 D HN -0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.064 nan 4.420 nan 0.000 0.246 414 P C -0.285 177.034 177.300 0.032 0.000 1.675 414 P CA 0.381 63.462 63.100 -0.032 0.000 0.908 414 P CB 0.086 31.821 31.700 0.057 0.000 1.890 415 Q N -1.351 118.433 119.800 -0.026 0.000 1.921 415 Q HA 0.161 4.501 4.340 0.000 0.000 0.192 415 Q C 0.411 176.380 176.000 -0.052 0.000 0.755 415 Q CA 0.214 56.017 55.803 -0.000 0.000 0.904 415 Q CB 0.666 29.412 28.738 0.015 0.000 1.222 415 Q HN 0.045 nan 8.270 nan 0.000 0.417 416 S N -0.550 115.087 115.700 -0.105 0.000 2.666 416 S HA 0.257 4.727 4.470 0.000 0.000 0.239 416 S C 1.036 175.498 174.600 -0.230 0.000 1.031 416 S CA 0.382 58.509 58.200 -0.122 0.000 1.015 416 S CB 1.084 64.234 63.200 -0.084 0.000 0.981 416 S HN 0.352 nan 8.310 nan 0.000 0.547 417 A N 1.570 124.163 122.820 -0.379 0.000 2.248 417 A HA 0.345 4.665 4.320 0.000 0.000 0.210 417 A C 1.315 178.467 177.584 -0.719 0.000 1.174 417 A CA 0.468 52.077 52.037 -0.713 0.000 0.750 417 A CB -0.658 17.580 19.000 -1.271 0.000 0.780 417 A HN 0.436 nan 8.150 nan 0.000 0.478 418 G N -0.138 108.437 108.800 -0.374 0.000 2.361 418 G HA2 0.460 4.420 3.960 0.000 0.000 0.260 418 G HA3 0.460 4.420 3.960 0.000 0.000 0.260 418 G C -0.240 174.546 174.900 -0.190 0.000 1.261 418 G CA -0.312 44.669 45.100 -0.198 0.000 0.897 418 G HN 0.311 nan 8.290 nan 0.000 0.499 419 R N 0.916 121.312 120.500 -0.173 0.000 2.621 419 R HA 0.617 4.957 4.340 0.000 0.000 0.292 419 R C -0.558 175.790 176.300 0.079 0.000 0.969 419 R CA -0.616 55.419 56.100 -0.109 0.000 0.887 419 R CB 2.064 32.136 30.300 -0.379 0.000 1.180 419 R HN 0.466 nan 8.270 nan 0.000 0.450 420 I N 2.861 123.505 120.570 0.124 0.000 2.478 420 I HA 0.400 4.570 4.170 0.000 0.000 0.287 420 I C -0.944 175.278 176.117 0.176 0.000 1.042 420 I CA -1.002 60.395 61.300 0.161 0.000 1.067 420 I CB 2.095 40.167 38.000 0.120 0.000 1.233 420 I HN 0.193 nan 8.210 nan 0.000 0.431 421 V N 4.699 124.743 119.914 0.216 0.000 2.407 421 V HA 0.421 4.542 4.120 0.000 0.000 0.291 421 V C 0.192 176.385 176.094 0.164 0.000 1.018 421 V CA -0.641 61.755 62.300 0.161 0.000 0.842 421 V CB 1.430 33.338 31.823 0.142 0.000 0.996 421 V HN 0.820 nan 8.190 nan 0.000 0.426 422 S N 3.968 119.707 115.700 0.064 0.000 2.616 422 S HA 0.838 5.308 4.470 0.000 0.000 0.277 422 S C -0.941 173.651 174.600 -0.013 0.000 1.234 422 S CA -0.491 57.773 58.200 0.107 0.000 1.028 422 S CB 1.354 64.585 63.200 0.052 0.000 0.988 422 S HN 0.354 nan 8.310 nan 0.000 0.522 423 F N 0.348 120.334 119.950 0.059 0.000 2.561 423 F HA 0.481 5.008 4.527 0.000 0.000 0.321 423 F C 0.107 175.931 175.800 0.040 0.000 1.065 423 F CA -0.788 57.248 58.000 0.059 0.000 0.934 423 F CB 1.896 40.901 39.000 0.007 0.000 1.215 423 F HN 0.590 nan 8.300 nan 0.000 0.471 424 D N 1.179 121.709 120.400 0.217 0.000 2.193 424 D HA 0.447 5.087 4.640 0.000 0.000 0.244 424 D C 0.785 177.169 176.300 0.139 0.000 1.064 424 D CA -0.118 53.953 54.000 0.119 0.000 0.845 424 D CB 2.028 42.857 40.800 0.049 0.000 1.148 424 D HN 0.609 nan 8.370 nan 0.000 0.464 425 A N 3.519 126.398 122.820 0.098 0.000 1.997 425 A HA -0.175 4.146 4.320 0.000 0.000 0.221 425 A C 1.889 179.522 177.584 0.082 0.000 1.172 425 A CA 2.306 54.397 52.037 0.089 0.000 0.645 425 A CB -0.538 18.500 19.000 0.063 0.000 0.813 425 A HN 0.615 nan 8.150 nan 0.000 0.454 426 A N -2.619 120.242 122.820 0.069 0.000 2.123 426 A HA 0.421 4.741 4.320 0.000 0.000 0.214 426 A C 1.752 179.383 177.584 0.079 0.000 1.152 426 A CA 1.350 53.422 52.037 0.058 0.000 0.728 426 A CB -0.442 18.578 19.000 0.033 0.000 0.814 426 A HN 1.891 nan 8.150 nan 0.000 0.464 427 G N -2.262 106.611 108.800 0.121 0.000 2.164 427 G HA2 0.113 4.073 3.960 0.000 0.000 0.154 427 G HA3 0.113 4.073 3.960 0.000 0.000 0.154 427 G C 0.580 175.622 174.900 0.236 0.000 1.014 427 G CA 0.037 45.245 45.100 0.180 0.000 0.683 427 G HN 1.156 nan 8.290 nan 0.000 0.500 428 G N -0.276 108.605 108.800 0.135 0.000 2.580 428 G HA2 0.633 4.593 3.960 0.000 0.000 0.278 428 G HA3 0.633 4.593 3.960 0.000 0.000 0.278 428 G C 0.134 175.032 174.900 -0.004 0.000 1.212 428 G CA -0.106 44.992 45.100 -0.002 0.000 0.939 428 G HN 1.266 nan 8.290 nan 0.000 0.513 429 W N -0.314 120.798 121.300 -0.312 0.000 3.818 429 W HA 0.403 5.064 4.660 0.000 0.000 0.283 429 W C -1.666 174.655 176.519 -0.330 0.000 1.265 429 W CA -1.200 55.811 57.345 -0.557 0.000 1.226 429 W CB 0.390 29.270 29.460 -0.967 0.000 1.281 429 W HN 0.416 nan 8.180 nan 0.000 0.539 430 N N 3.307 121.937 118.700 -0.116 0.000 2.346 430 N HA 0.425 5.165 4.740 0.000 0.000 0.289 430 N C -0.646 174.900 175.510 0.060 0.000 1.027 430 N CA -0.724 52.275 53.050 -0.086 0.000 0.864 430 N CB 2.653 41.068 38.487 -0.119 0.000 1.370 430 N HN 0.400 nan 8.380 nan 0.000 0.481 431 I N 1.893 122.552 120.570 0.149 0.000 2.581 431 I HA -0.056 4.114 4.170 0.000 0.000 0.285 431 I C 1.795 177.957 176.117 0.075 0.000 1.129 431 I CA -0.029 61.362 61.300 0.152 0.000 1.397 431 I CB 0.604 38.723 38.000 0.198 0.000 1.399 431 I HN 0.388 nan 8.210 nan 0.000 0.537 432 E N 5.516 125.756 120.200 0.066 0.000 2.085 432 E HA -0.208 4.142 4.350 0.000 0.000 0.194 432 E C 0.691 177.310 176.600 0.032 0.000 0.994 432 E CA 0.822 57.242 56.400 0.034 0.000 0.801 432 E CB -0.115 29.605 29.700 0.033 0.000 0.743 432 E HN 0.782 nan 8.360 nan 0.000 0.453 433 E N 0.331 120.559 120.200 0.047 0.000 2.106 433 E HA -0.286 4.064 4.350 0.000 0.000 0.175 433 E C 0.185 176.818 176.600 0.055 0.000 1.448 433 E CA 0.952 57.379 56.400 0.046 0.000 0.672 433 E CB -1.488 28.233 29.700 0.036 0.000 1.057 433 E HN 0.383 nan 8.360 nan 0.000 0.321 434 E N -1.021 119.223 120.200 0.073 0.000 2.594 434 E HA 0.129 4.479 4.350 0.000 0.000 0.173 434 E C 1.065 177.731 176.600 0.111 0.000 0.905 434 E CA 0.402 56.864 56.400 0.103 0.000 1.344 434 E CB 0.122 29.878 29.700 0.093 0.000 1.156 434 E HN 0.592 nan 8.360 nan 0.000 0.578 435 G N 1.263 110.111 108.800 0.080 0.000 2.640 435 G HA2 -0.330 3.630 3.960 0.000 0.000 0.226 435 G HA3 -0.330 3.630 3.960 0.000 0.000 0.226 435 G C -0.241 174.648 174.900 -0.019 0.000 1.222 435 G CA 0.838 45.939 45.100 0.001 0.000 0.729 435 G HN 0.301 nan 8.290 nan 0.000 0.516 436 Y N 0.352 120.450 120.300 -0.337 0.000 2.536 436 Y HA 0.930 5.480 4.550 0.000 0.000 0.347 436 Y C -0.398 175.447 175.900 -0.092 0.000 1.000 436 Y CA -2.831 55.147 58.100 -0.205 0.000 1.051 436 Y CB 1.387 39.680 38.460 -0.280 0.000 1.259 436 Y HN 0.493 nan 8.280 nan 0.000 0.468 437 Q N 1.416 121.203 119.800 -0.021 0.000 2.435 437 Q HA 0.864 5.204 4.340 0.000 0.000 0.282 437 Q C -2.127 173.861 176.000 -0.020 0.000 1.020 437 Q CA -0.365 55.382 55.803 -0.092 0.000 0.820 437 Q CB 2.545 31.271 28.738 -0.019 0.000 1.436 437 Q HN 1.254 nan 8.270 nan 0.000 0.395 438 A N 1.235 124.034 122.820 -0.034 0.000 2.549 438 A HA 0.810 5.130 4.320 0.000 0.000 0.297 438 A C -1.406 176.192 177.584 0.024 0.000 1.061 438 A CA -0.085 51.964 52.037 0.019 0.000 0.690 438 A CB 1.417 20.432 19.000 0.026 0.000 1.287 438 A HN 1.204 nan 8.150 nan 0.000 0.402 439 V N -0.619 119.327 119.914 0.053 0.000 2.656 439 V HA 1.040 5.160 4.120 0.000 0.000 0.307 439 V C 0.139 176.271 176.094 0.062 0.000 1.051 439 V CA 0.233 62.566 62.300 0.055 0.000 0.893 439 V CB 0.850 32.719 31.823 0.076 0.000 0.999 439 V HN 2.733 nan 8.190 nan 0.000 0.426 440 G N 2.594 111.426 108.800 0.054 0.000 2.359 440 G HA2 0.186 4.146 3.960 0.000 0.000 0.303 440 G HA3 0.186 4.146 3.960 0.000 0.000 0.303 440 G C 0.212 175.149 174.900 0.061 0.000 1.293 440 G CA -0.073 45.063 45.100 0.060 0.000 0.964 440 G HN 1.177 nan 8.290 nan 0.000 0.531 441 S N -0.625 115.115 115.700 0.067 0.000 2.387 441 S HA -0.004 4.466 4.470 0.000 0.000 0.230 441 S C 1.934 176.611 174.600 0.128 0.000 1.035 441 S CA 2.262 60.509 58.200 0.078 0.000 1.014 441 S CB -0.155 63.085 63.200 0.067 0.000 0.836 441 S HN 1.840 nan 8.310 nan 0.000 0.466 442 G N 0.564 109.458 108.800 0.156 0.000 3.863 442 G HA2 0.298 4.258 3.960 0.000 0.000 0.290 442 G HA3 0.298 4.258 3.960 0.000 0.000 0.290 442 G C 1.022 176.062 174.900 0.234 0.000 1.018 442 G CA 0.428 45.711 45.100 0.305 0.000 0.824 442 G HN 0.492 nan 8.290 nan 0.000 0.507 443 S N 0.445 116.210 115.700 0.108 0.000 2.370 443 S HA -0.131 4.339 4.470 0.000 0.000 0.226 443 S C 2.206 176.812 174.600 0.010 0.000 1.033 443 S CA 0.657 58.893 58.200 0.060 0.000 1.011 443 S CB -0.344 62.872 63.200 0.026 0.000 0.852 443 S HN 0.160 nan 8.310 nan 0.000 0.457 444 L N 0.183 121.360 121.223 -0.078 0.000 2.089 444 L HA -0.112 4.228 4.340 0.000 0.000 0.213 444 L C 2.207 178.931 176.870 -0.243 0.000 1.079 444 L CA 2.001 56.706 54.840 -0.225 0.000 0.758 444 L CB -1.204 40.617 42.059 -0.397 0.000 0.891 444 L HN 0.335 nan 8.230 nan 0.000 0.433 445 F N -0.391 119.566 119.950 0.012 0.000 2.149 445 F HA -0.035 4.492 4.527 0.000 0.000 0.294 445 F C 2.605 178.429 175.800 0.041 0.000 1.095 445 F CA 1.041 59.055 58.000 0.023 0.000 1.276 445 F CB -1.189 37.820 39.000 0.015 0.000 1.023 445 F HN 0.097 nan 8.300 nan 0.000 0.480 446 A N 0.793 123.754 122.820 0.235 0.000 1.849 446 A HA -0.262 4.058 4.320 0.000 0.000 0.217 446 A C 2.262 179.935 177.584 0.147 0.000 1.202 446 A CA 2.127 54.267 52.037 0.172 0.000 0.629 446 A CB -0.896 18.188 19.000 0.141 0.000 0.834 446 A HN 0.310 nan 8.150 nan 0.000 0.447 447 K N -0.589 119.852 120.400 0.067 0.000 2.127 447 K HA -0.170 4.150 4.320 0.000 0.000 0.208 447 K C 2.320 178.977 176.600 0.093 0.000 1.047 447 K CA 1.571 57.850 56.287 -0.014 0.000 0.927 447 K CB -0.288 32.112 32.500 -0.166 0.000 0.716 447 K HN 0.468 nan 8.250 nan 0.000 0.450 448 S N 0.250 116.002 115.700 0.087 0.000 2.446 448 S HA -0.067 4.403 4.470 0.000 0.000 0.225 448 S C 2.028 176.719 174.600 0.153 0.000 1.016 448 S CA 1.239 59.501 58.200 0.103 0.000 0.943 448 S CB 0.011 63.242 63.200 0.051 0.000 0.786 448 S HN 0.418 nan 8.310 nan 0.000 0.508 449 S N 0.995 116.799 115.700 0.173 0.000 2.371 449 S HA 0.051 4.521 4.470 0.000 0.000 0.219 449 S C 1.999 176.703 174.600 0.172 0.000 1.040 449 S CA 0.827 59.125 58.200 0.163 0.000 0.958 449 S CB -0.664 62.635 63.200 0.165 0.000 0.860 449 S HN 0.554 nan 8.310 nan 0.000 0.487 450 M N 1.297 121.026 119.600 0.215 0.000 2.426 450 M HA -0.116 4.364 4.480 0.000 0.000 0.261 450 M C 2.085 178.474 176.300 0.147 0.000 1.068 450 M CA 1.450 56.885 55.300 0.224 0.000 1.066 450 M CB -0.204 32.606 32.600 0.350 0.000 1.399 450 M HN 0.457 nan 8.290 nan 0.000 0.449 451 K N 0.060 120.635 120.400 0.293 0.000 2.057 451 K HA -0.174 4.146 4.320 0.000 0.000 0.207 451 K C 1.718 178.365 176.600 0.078 0.000 1.049 451 K CA 1.173 57.588 56.287 0.213 0.000 0.931 451 K CB 0.158 32.824 32.500 0.275 0.000 0.714 451 K HN 0.197 nan 8.250 nan 0.000 0.440 452 K N 0.639 121.097 120.400 0.097 0.000 2.076 452 K HA -0.014 4.306 4.320 0.000 0.000 0.204 452 K C 1.802 178.437 176.600 0.059 0.000 1.051 452 K CA 0.920 57.251 56.287 0.072 0.000 0.949 452 K CB -0.053 32.491 32.500 0.074 0.000 0.726 452 K HN 0.244 nan 8.250 nan 0.000 0.443 453 L N 0.343 121.608 121.223 0.071 0.000 2.645 453 L HA 0.068 4.408 4.340 0.000 0.000 0.234 453 L C 1.621 178.536 176.870 0.074 0.000 1.165 453 L CA -0.055 54.822 54.840 0.063 0.000 0.944 453 L CB -0.369 41.736 42.059 0.075 0.000 1.149 453 L HN -0.007 nan 8.230 nan 0.000 0.446 454 Y N 1.112 121.341 120.300 -0.119 0.000 2.314 454 Y HA -0.175 4.376 4.550 0.000 0.000 0.294 454 Y C 2.793 178.633 175.900 -0.099 0.000 1.119 454 Y CA 0.773 58.770 58.100 -0.172 0.000 1.179 454 Y CB -0.085 38.147 38.460 -0.380 0.000 1.025 454 Y HN 0.313 nan 8.280 nan 0.000 0.541 455 S N -0.133 115.494 115.700 -0.122 0.000 2.387 455 S HA -0.326 4.144 4.470 0.000 0.000 0.230 455 S C 1.736 176.234 174.600 -0.170 0.000 1.035 455 S CA 1.740 59.845 58.200 -0.158 0.000 1.014 455 S CB -0.804 62.357 63.200 -0.064 0.000 0.836 455 S HN 0.668 nan 8.310 nan 0.000 0.466 456 Q N 0.737 120.468 119.800 -0.114 0.000 2.439 456 Q HA 0.098 4.438 4.340 0.000 0.000 0.211 456 Q C -0.050 175.881 176.000 -0.115 0.000 0.978 456 Q CA 0.442 56.191 55.803 -0.089 0.000 0.897 456 Q CB -0.362 28.350 28.738 -0.043 0.000 0.956 456 Q HN 0.447 nan 8.270 nan 0.000 0.483 457 V N 0.847 120.641 119.914 -0.201 0.000 2.470 457 V HA -0.020 4.100 4.120 0.000 0.000 0.276 457 V C 0.819 176.822 176.094 -0.152 0.000 1.040 457 V CA 0.735 62.927 62.300 -0.180 0.000 1.008 457 V CB 1.275 32.942 31.823 -0.261 0.000 0.990 457 V HN 0.198 nan 8.190 nan 0.000 0.477 458 T N 2.453 116.958 114.554 -0.082 0.000 3.115 458 T HA 0.151 4.502 4.350 0.000 0.000 0.256 458 T C 0.195 174.893 174.700 -0.004 0.000 0.970 458 T CA 0.433 62.503 62.100 -0.050 0.000 1.010 458 T CB 0.369 69.205 68.868 -0.054 0.000 1.151 458 T HN 0.932 nan 8.240 nan 0.000 0.479 459 D N -1.048 119.316 120.400 -0.060 0.000 2.759 459 D HA 0.317 4.957 4.640 0.000 0.000 0.321 459 D C 1.245 177.248 176.300 -0.495 0.000 1.267 459 D CA -0.025 53.911 54.000 -0.106 0.000 0.933 459 D CB 0.784 41.543 40.800 -0.068 0.000 1.431 459 D HN 0.117 nan 8.370 nan 0.000 0.504 460 G N 0.509 108.867 108.800 -0.738 0.000 2.863 460 G HA2 -0.395 3.565 3.960 0.000 0.000 0.217 460 G HA3 -0.395 3.565 3.960 0.000 0.000 0.217 460 G C 1.029 175.635 174.900 -0.489 0.000 1.315 460 G CA 2.053 46.591 45.100 -0.936 0.000 0.796 460 G HN 0.686 nan 8.290 nan 0.000 0.669 461 D N -0.488 119.754 120.400 -0.263 0.000 2.172 461 D HA -0.159 4.481 4.640 0.000 0.000 0.196 461 D C 2.658 178.871 176.300 -0.145 0.000 0.999 461 D CA 1.756 55.658 54.000 -0.162 0.000 0.856 461 D CB -0.305 40.429 40.800 -0.111 0.000 0.934 461 D HN 0.263 nan 8.370 nan 0.000 0.453 462 S N -1.175 114.430 115.700 -0.160 0.000 2.351 462 S HA -0.118 4.352 4.470 0.000 0.000 0.220 462 S C 2.226 176.769 174.600 -0.095 0.000 1.035 462 S CA 1.951 60.083 58.200 -0.113 0.000 1.031 462 S CB -0.914 62.222 63.200 -0.106 0.000 0.928 462 S HN 0.388 nan 8.310 nan 0.000 0.433 463 G N 1.552 110.271 108.800 -0.134 0.000 2.418 463 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 463 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 463 G C 1.516 176.417 174.900 0.002 0.000 1.158 463 G CA 0.924 46.006 45.100 -0.030 0.000 0.771 463 G HN 0.528 nan 8.290 nan 0.000 0.545 464 L N 1.033 122.221 121.223 -0.059 0.000 2.043 464 L HA -0.185 4.155 4.340 0.000 0.000 0.212 464 L C 3.187 180.059 176.870 0.004 0.000 1.075 464 L CA 2.321 57.152 54.840 -0.016 0.000 0.752 464 L CB -0.234 41.794 42.059 -0.050 0.000 0.891 464 L HN 0.448 nan 8.230 nan 0.000 0.432 465 R N -1.095 119.395 120.500 -0.016 0.000 2.096 465 R HA -0.133 4.207 4.340 0.000 0.000 0.235 465 R C 1.809 178.125 176.300 0.027 0.000 1.127 465 R CA 1.896 57.992 56.100 -0.006 0.000 0.968 465 R CB -1.111 29.174 30.300 -0.026 0.000 0.861 465 R HN 0.250 nan 8.270 nan 0.000 0.440 466 V N 1.641 121.582 119.914 0.044 0.000 2.358 466 V HA -0.179 3.941 4.120 0.000 0.000 0.246 466 V C 2.784 178.944 176.094 0.110 0.000 1.047 466 V CA 1.767 64.116 62.300 0.081 0.000 1.035 466 V CB -0.858 31.030 31.823 0.108 0.000 0.658 466 V HN 0.589 nan 8.190 nan 0.000 0.452 467 A N 0.386 123.273 122.820 0.111 0.000 1.841 467 A HA -0.201 4.119 4.320 0.000 0.000 0.216 467 A C 2.375 180.027 177.584 0.114 0.000 1.199 467 A CA 2.411 54.521 52.037 0.121 0.000 0.621 467 A CB -0.986 18.082 19.000 0.114 0.000 0.835 467 A HN 0.327 nan 8.150 nan 0.000 0.445 468 V N 0.168 120.137 119.914 0.092 0.000 2.568 468 V HA -0.272 3.848 4.120 0.000 0.000 0.253 468 V C 2.461 178.633 176.094 0.130 0.000 1.072 468 V CA 2.378 64.739 62.300 0.102 0.000 1.084 468 V CB -0.821 31.042 31.823 0.068 0.000 0.676 468 V HN 0.766 nan 8.190 nan 0.000 0.469 469 E N 0.022 120.288 120.200 0.110 0.000 2.107 469 E HA -0.131 4.219 4.350 0.000 0.000 0.191 469 E C 2.262 178.973 176.600 0.185 0.000 0.982 469 E CA 1.006 57.484 56.400 0.130 0.000 0.809 469 E CB -0.164 29.584 29.700 0.081 0.000 0.756 469 E HN 0.583 nan 8.360 nan 0.000 0.459 470 A N 1.216 124.133 122.820 0.162 0.000 1.858 470 A HA -0.154 4.166 4.320 0.000 0.000 0.216 470 A C 2.175 179.855 177.584 0.159 0.000 1.190 470 A CA 1.093 53.230 52.037 0.166 0.000 0.617 470 A CB -0.790 18.308 19.000 0.164 0.000 0.827 470 A HN 0.303 nan 8.150 nan 0.000 0.443 471 L N -1.918 119.395 121.223 0.150 0.000 2.129 471 L HA -0.247 4.093 4.340 0.000 0.000 0.212 471 L C 2.610 179.557 176.870 0.128 0.000 1.087 471 L CA 2.046 56.963 54.840 0.128 0.000 0.757 471 L CB -0.683 41.451 42.059 0.125 0.000 0.896 471 L HN 0.659 nan 8.230 nan 0.000 0.434 472 Y N 0.842 121.176 120.300 0.056 0.000 2.220 472 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 472 Y C 2.392 178.306 175.900 0.022 0.000 1.129 472 Y CA 1.619 59.743 58.100 0.040 0.000 1.161 472 Y CB -0.069 38.419 38.460 0.047 0.000 0.997 472 Y HN 0.155 nan 8.280 nan 0.000 0.522 473 D N 0.199 120.684 120.400 0.142 0.000 2.144 473 D HA -0.165 4.475 4.640 0.000 0.000 0.199 473 D C 2.202 178.471 176.300 -0.051 0.000 0.984 473 D CA 1.270 55.306 54.000 0.060 0.000 0.834 473 D CB -0.355 40.535 40.800 0.150 0.000 0.955 473 D HN 0.505 nan 8.370 nan 0.000 0.465 474 A N 1.427 124.249 122.820 0.004 0.000 1.828 474 A HA -0.094 4.226 4.320 0.000 0.000 0.215 474 A C 2.365 179.848 177.584 -0.168 0.000 1.203 474 A CA 2.473 54.506 52.037 -0.007 0.000 0.614 474 A CB -1.061 17.988 19.000 0.082 0.000 0.844 474 A HN 0.222 nan 8.150 nan 0.000 0.445 475 A N -0.670 122.061 122.820 -0.149 0.000 2.084 475 A HA -0.232 4.088 4.320 0.000 0.000 0.221 475 A C 1.679 179.093 177.584 -0.284 0.000 1.161 475 A CA 2.281 54.203 52.037 -0.191 0.000 0.653 475 A CB -0.763 18.138 19.000 -0.165 0.000 0.802 475 A HN 0.575 nan 8.150 nan 0.000 0.457 476 D N -1.404 118.777 120.400 -0.366 0.000 2.363 476 D HA -0.025 4.615 4.640 0.000 0.000 0.220 476 D C 0.876 176.973 176.300 -0.338 0.000 0.994 476 D CA 1.017 54.798 54.000 -0.364 0.000 0.890 476 D CB 0.127 40.696 40.800 -0.385 0.000 0.906 476 D HN 0.408 nan 8.370 nan 0.000 0.530 477 D N -1.126 118.988 120.400 -0.476 0.000 2.348 477 D HA 0.018 4.658 4.640 0.000 0.000 0.283 477 D C -0.427 175.478 176.300 -0.658 0.000 1.096 477 D CA 0.013 53.587 54.000 -0.710 0.000 0.863 477 D CB 0.407 40.375 40.800 -1.387 0.000 1.465 477 D HN 0.098 nan 8.370 nan 0.000 0.515 478 D N 0.699 120.810 120.400 -0.481 0.000 2.443 478 D HA 0.083 4.723 4.640 0.000 0.000 0.221 478 D C 1.309 177.543 176.300 -0.111 0.000 1.097 478 D CA -0.146 53.750 54.000 -0.174 0.000 0.865 478 D CB 1.034 41.833 40.800 -0.002 0.000 1.034 478 D HN -0.163 nan 8.370 nan 0.000 0.511 479 S N 2.522 118.173 115.700 -0.081 0.000 2.537 479 S HA -0.130 4.340 4.470 0.000 0.000 0.240 479 S C 1.532 176.109 174.600 -0.038 0.000 0.981 479 S CA 0.621 58.783 58.200 -0.064 0.000 0.948 479 S CB -0.043 63.130 63.200 -0.046 0.000 0.759 479 S HN 0.415 nan 8.310 nan 0.000 0.531 480 A N 0.058 122.867 122.820 -0.019 0.000 2.387 480 A HA 0.418 4.738 4.320 0.000 0.000 0.234 480 A C 1.792 179.376 177.584 -0.001 0.000 1.253 480 A CA 0.331 52.366 52.037 -0.004 0.000 0.894 480 A CB -0.286 18.722 19.000 0.014 0.000 0.963 480 A HN 0.488 nan 8.150 nan 0.000 0.508 481 T N -0.566 113.978 114.554 -0.016 0.000 3.004 481 T HA 0.401 4.751 4.350 0.000 0.000 0.243 481 T C 1.029 175.715 174.700 -0.022 0.000 1.020 481 T CA 0.985 63.080 62.100 -0.009 0.000 1.145 481 T CB -0.111 68.753 68.868 -0.006 0.000 0.876 481 T HN 1.461 nan 8.240 nan 0.000 0.449 482 G N 1.451 110.221 108.800 -0.051 0.000 3.414 482 G HA2 0.143 4.104 3.960 0.000 0.000 0.504 482 G HA3 0.143 4.104 3.960 0.000 0.000 0.504 482 G C 0.212 175.084 174.900 -0.047 0.000 0.936 482 G CA -0.384 44.684 45.100 -0.053 0.000 0.748 482 G HN 0.637 nan 8.290 nan 0.000 0.408 483 G N 2.413 111.170 108.800 -0.071 0.000 2.494 483 G HA2 0.774 4.734 3.960 0.000 0.000 0.270 483 G HA3 0.774 4.734 3.960 0.000 0.000 0.270 483 G C -2.045 172.855 174.900 0.001 0.000 1.423 483 G CA -0.661 44.421 45.100 -0.029 0.000 1.055 483 G HN 0.661 nan 8.290 nan 0.000 0.536 484 P HA 0.208 nan 4.420 nan 0.000 0.276 484 P C -1.120 176.076 177.300 -0.174 0.000 1.253 484 P CA -0.136 62.949 63.100 -0.025 0.000 0.766 484 P CB 1.068 32.914 31.700 0.243 0.000 0.845 485 D N 3.172 123.356 120.400 -0.359 0.000 2.411 485 D HA 0.123 4.763 4.640 0.000 0.000 0.225 485 D C 0.923 176.997 176.300 -0.376 0.000 1.156 485 D CA -0.126 53.707 54.000 -0.278 0.000 0.874 485 D CB 0.300 40.974 40.800 -0.211 0.000 1.034 485 D HN 0.155 nan 8.370 nan 0.000 0.502 486 L N 2.953 124.057 121.223 -0.198 0.000 2.023 486 L HA -0.118 4.222 4.340 0.000 0.000 0.205 486 L C 2.423 179.257 176.870 -0.061 0.000 1.073 486 L CA 0.500 55.286 54.840 -0.089 0.000 0.745 486 L CB -0.531 41.550 42.059 0.036 0.000 0.900 486 L HN 0.307 nan 8.230 nan 0.000 0.435 487 V N -0.176 119.709 119.914 -0.048 0.000 2.439 487 V HA -0.337 3.783 4.120 0.000 0.000 0.253 487 V C 2.466 178.537 176.094 -0.039 0.000 1.074 487 V CA 2.133 64.414 62.300 -0.031 0.000 1.076 487 V CB -0.816 30.990 31.823 -0.029 0.000 0.664 487 V HN 0.450 nan 8.190 nan 0.000 0.461 488 R N -0.658 119.798 120.500 -0.073 0.000 2.307 488 R HA 0.306 4.646 4.340 0.000 0.000 0.200 488 R C 1.347 177.603 176.300 -0.075 0.000 0.893 488 R CA 0.701 56.761 56.100 -0.067 0.000 1.042 488 R CB 0.863 31.119 30.300 -0.074 0.000 1.059 488 R HN 0.578 nan 8.270 nan 0.000 0.530 489 G N 1.817 110.536 108.800 -0.136 0.000 2.248 489 G HA2 -0.164 3.796 3.960 0.000 0.000 0.252 489 G HA3 -0.164 3.796 3.960 0.000 0.000 0.252 489 G C -0.371 174.421 174.900 -0.180 0.000 1.085 489 G CA -0.165 44.877 45.100 -0.097 0.000 0.845 489 G HN 0.141 nan 8.290 nan 0.000 0.494 490 I N 0.110 120.405 120.570 -0.458 0.000 2.389 490 I HA 0.630 4.800 4.170 0.000 0.000 0.288 490 I C -0.287 175.495 176.117 -0.557 0.000 0.999 490 I CA -0.868 60.239 61.300 -0.322 0.000 1.129 490 I CB 1.052 38.941 38.000 -0.186 0.000 1.288 490 I HN 0.029 nan 8.210 nan 0.000 0.444 491 F N 5.927 125.883 119.950 0.011 0.000 2.563 491 F HA 0.551 5.078 4.527 0.000 0.000 0.316 491 F C -2.098 173.710 175.800 0.013 0.000 1.076 491 F CA -2.381 55.629 58.000 0.017 0.000 0.921 491 F CB 1.379 40.388 39.000 0.015 0.000 1.209 491 F HN 0.231 nan 8.300 nan 0.000 0.462 492 P HA 0.070 nan 4.420 nan 0.000 0.266 492 P C -0.279 177.081 177.300 0.100 0.000 1.193 492 P CA -0.093 63.079 63.100 0.120 0.000 0.770 492 P CB 0.312 32.086 31.700 0.123 0.000 0.836 493 T N -0.475 114.110 114.554 0.052 0.000 2.899 493 T HA 0.745 5.095 4.350 0.000 0.000 0.284 493 T C -0.292 174.425 174.700 0.030 0.000 1.004 493 T CA -0.679 61.437 62.100 0.027 0.000 1.043 493 T CB 1.183 70.038 68.868 -0.022 0.000 1.013 493 T HN 0.483 nan 8.240 nan 0.000 0.518 494 A N 0.846 123.680 122.820 0.023 0.000 2.572 494 A HA 0.741 5.061 4.320 0.000 0.000 0.295 494 A C -1.228 176.375 177.584 0.031 0.000 1.072 494 A CA -0.811 51.248 52.037 0.036 0.000 0.691 494 A CB 1.850 20.875 19.000 0.041 0.000 1.291 494 A HN 0.922 nan 8.150 nan 0.000 0.404 495 V N 1.893 121.838 119.914 0.051 0.000 2.760 495 V HA 0.523 4.643 4.120 0.000 0.000 0.309 495 V C -0.753 175.390 176.094 0.082 0.000 1.077 495 V CA -0.259 62.074 62.300 0.054 0.000 0.910 495 V CB 1.809 33.666 31.823 0.057 0.000 1.008 495 V HN 0.768 nan 8.190 nan 0.000 0.424 496 I N 4.964 125.580 120.570 0.076 0.000 2.603 496 I HA 0.601 4.771 4.170 0.000 0.000 0.300 496 I C -0.906 175.269 176.117 0.097 0.000 1.017 496 I CA -0.734 60.640 61.300 0.122 0.000 1.098 496 I CB 2.163 40.236 38.000 0.122 0.000 1.279 496 I HN 0.407 nan 8.210 nan 0.000 0.437 497 I N 4.113 124.761 120.570 0.131 0.000 2.478 497 I HA 0.388 4.558 4.170 0.000 0.000 0.287 497 I C -1.330 174.791 176.117 0.007 0.000 1.042 497 I CA -0.549 60.793 61.300 0.071 0.000 1.067 497 I CB 1.782 39.866 38.000 0.141 0.000 1.233 497 I HN 0.569 nan 8.210 nan 0.000 0.431 498 D N 4.579 124.878 120.400 -0.169 0.000 2.732 498 D HA 0.481 5.121 4.640 0.000 0.000 0.292 498 D C 0.835 176.654 176.300 -0.802 0.000 1.135 498 D CA -0.650 53.089 54.000 -0.435 0.000 1.071 498 D CB 1.094 41.824 40.800 -0.117 0.000 1.457 498 D HN 0.389 nan 8.370 nan 0.000 0.547 499 A N -0.262 122.039 122.820 -0.865 0.000 2.042 499 A HA -0.231 4.090 4.320 0.000 0.000 0.222 499 A C 1.458 178.997 177.584 -0.076 0.000 1.167 499 A CA 2.050 53.787 52.037 -0.501 0.000 0.649 499 A CB -0.829 18.089 19.000 -0.137 0.000 0.809 499 A HN 0.551 nan 8.150 nan 0.000 0.457 500 D N -1.343 118.997 120.400 -0.101 0.000 2.194 500 D HA 0.314 4.955 4.640 0.000 0.000 0.204 500 D C 1.185 177.411 176.300 -0.123 0.000 0.964 500 D CA 1.574 55.544 54.000 -0.050 0.000 0.846 500 D CB 0.203 40.970 40.800 -0.055 0.000 0.962 500 D HN 0.607 nan 8.370 nan 0.000 0.490 501 G N -0.917 107.749 108.800 -0.224 0.000 2.352 501 G HA2 0.418 4.378 3.960 0.000 0.000 0.283 501 G HA3 0.418 4.378 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 -0.208 44.602 45.100 -0.483 0.000 0.892 501 G HN 0.251 nan 8.290 nan 0.000 0.504 502 A N -0.754 121.912 122.820 -0.255 0.000 2.303 502 A HA 0.862 5.182 4.320 0.000 0.000 0.320 502 A C -0.496 177.045 177.584 -0.072 0.000 1.192 502 A CA -0.545 51.431 52.037 -0.101 0.000 0.821 502 A CB 1.580 20.547 19.000 -0.053 0.000 1.188 502 A HN 1.730 nan 8.150 nan 0.000 0.492 503 V N 2.330 122.225 119.914 -0.032 0.000 2.841 503 V HA 0.283 4.403 4.120 0.000 0.000 0.310 503 V C -0.826 175.265 176.094 -0.005 0.000 1.090 503 V CA -1.040 61.245 62.300 -0.025 0.000 0.930 503 V CB 2.221 34.025 31.823 -0.031 0.000 1.014 503 V HN 0.918 nan 8.190 nan 0.000 0.425 504 D N 2.246 122.643 120.400 -0.006 0.000 2.417 504 D HA 0.146 4.786 4.640 0.000 0.000 0.250 504 D C -0.121 176.176 176.300 -0.004 0.000 1.166 504 D CA 0.222 54.220 54.000 -0.003 0.000 0.881 504 D CB 1.815 42.610 40.800 -0.007 0.000 1.164 504 D HN 0.226 nan 8.370 nan 0.000 0.467 505 V N 5.507 125.421 119.914 -0.000 0.000 2.439 505 V HA 0.107 4.227 4.120 0.000 0.000 0.271 505 V C -1.854 174.233 176.094 -0.012 0.000 1.040 505 V CA -1.262 61.034 62.300 -0.007 0.000 1.002 505 V CB 0.662 32.483 31.823 -0.003 0.000 1.000 505 V HN 0.371 nan 8.190 nan 0.000 0.477 506 P HA 0.130 nan 4.420 nan 0.000 0.271 506 P C 0.913 178.192 177.300 -0.034 0.000 1.216 506 P CA -0.350 62.737 63.100 -0.021 0.000 0.771 506 P CB 0.498 32.183 31.700 -0.026 0.000 0.864 507 E N 1.037 121.224 120.200 -0.022 0.000 2.219 507 E HA -0.221 4.129 4.350 0.000 0.000 0.198 507 E C 1.052 177.572 176.600 -0.133 0.000 0.998 507 E CA 1.468 57.845 56.400 -0.038 0.000 0.818 507 E CB -0.682 29.041 29.700 0.040 0.000 0.741 507 E HN 0.297 nan 8.360 nan 0.000 0.477 508 S N 1.533 117.174 115.700 -0.099 0.000 2.377 508 S HA -0.276 4.194 4.470 0.000 0.000 0.224 508 S C 1.974 176.484 174.600 -0.149 0.000 1.042 508 S CA 1.701 59.829 58.200 -0.119 0.000 1.086 508 S CB -0.456 62.700 63.200 -0.072 0.000 0.995 508 S HN 0.323 nan 8.310 nan 0.000 0.428 509 R N 0.711 121.144 120.500 -0.112 0.000 2.189 509 R HA 0.071 4.411 4.340 0.000 0.000 0.223 509 R C 2.057 178.278 176.300 -0.132 0.000 1.092 509 R CA 0.814 56.849 56.100 -0.108 0.000 0.989 509 R CB -0.289 29.966 30.300 -0.076 0.000 0.876 509 R HN 0.462 nan 8.270 nan 0.000 0.457 510 I N -0.097 120.381 120.570 -0.152 0.000 2.235 510 I HA -0.152 4.018 4.170 0.000 0.000 0.241 510 I C 2.513 178.429 176.117 -0.335 0.000 1.085 510 I CA 1.037 62.239 61.300 -0.162 0.000 1.378 510 I CB -0.487 37.461 38.000 -0.086 0.000 1.076 510 I HN 0.184 nan 8.210 nan 0.000 0.415 511 A N 0.633 123.063 122.820 -0.650 0.000 1.892 511 A HA -0.315 4.005 4.320 0.000 0.000 0.218 511 A C 2.314 179.550 177.584 -0.579 0.000 1.188 511 A CA 2.290 53.568 52.037 -1.264 0.000 0.631 511 A CB -0.869 17.335 19.000 -1.328 0.000 0.822 511 A HN 0.538 nan 8.150 nan 0.000 0.447 512 E N -0.331 119.664 120.200 -0.342 0.000 2.033 512 E HA -0.232 4.118 4.350 0.000 0.000 0.199 512 E C 2.023 178.531 176.600 -0.153 0.000 1.011 512 E CA 1.504 57.789 56.400 -0.192 0.000 0.815 512 E CB -0.296 29.318 29.700 -0.142 0.000 0.755 512 E HN 0.586 nan 8.360 nan 0.000 0.451 513 L N 0.387 121.522 121.223 -0.146 0.000 2.043 513 L HA -0.254 4.086 4.340 0.000 0.000 0.212 513 L C 2.656 179.471 176.870 -0.091 0.000 1.075 513 L CA 1.354 56.133 54.840 -0.102 0.000 0.752 513 L CB -0.431 41.579 42.059 -0.081 0.000 0.891 513 L HN 0.297 nan 8.230 nan 0.000 0.432 514 A N -0.152 122.609 122.820 -0.099 0.000 1.883 514 A HA -0.250 4.070 4.320 0.000 0.000 0.217 514 A C 2.318 179.875 177.584 -0.046 0.000 1.186 514 A CA 1.783 53.809 52.037 -0.018 0.000 0.624 514 A CB -0.544 18.538 19.000 0.137 0.000 0.822 514 A HN 0.371 nan 8.150 nan 0.000 0.444 515 R N -0.649 119.824 120.500 -0.044 0.000 2.096 515 R HA -0.072 4.268 4.340 0.000 0.000 0.235 515 R C 2.513 178.773 176.300 -0.065 0.000 1.127 515 R CA 1.066 57.147 56.100 -0.032 0.000 0.968 515 R CB -0.588 29.699 30.300 -0.022 0.000 0.861 515 R HN 0.536 nan 8.270 nan 0.000 0.440 516 A N 2.105 124.879 122.820 -0.077 0.000 1.869 516 A HA -0.208 4.112 4.320 0.000 0.000 0.218 516 A C 2.116 179.639 177.584 -0.102 0.000 1.203 516 A CA 1.682 53.672 52.037 -0.077 0.000 0.638 516 A CB -0.527 18.430 19.000 -0.072 0.000 0.831 516 A HN 0.133 nan 8.150 nan 0.000 0.450 517 I N -0.146 120.337 120.570 -0.145 0.000 2.286 517 I HA -0.215 3.955 4.170 0.000 0.000 0.248 517 I C 2.425 178.356 176.117 -0.311 0.000 1.115 517 I CA 1.285 62.448 61.300 -0.228 0.000 1.392 517 I CB -1.475 36.342 38.000 -0.305 0.000 1.065 517 I HN 0.330 nan 8.210 nan 0.000 0.418 518 I N 0.955 121.349 120.570 -0.293 0.000 2.202 518 I HA -0.238 3.932 4.170 0.000 0.000 0.242 518 I C 2.540 178.595 176.117 -0.103 0.000 1.091 518 I CA 1.322 62.486 61.300 -0.226 0.000 1.368 518 I CB -0.392 37.552 38.000 -0.093 0.000 1.058 518 I HN 0.216 nan 8.210 nan 0.000 0.410 519 E N 0.878 121.033 120.200 -0.075 0.000 2.028 519 E HA -0.191 4.159 4.350 0.000 0.000 0.191 519 E C 2.330 178.905 176.600 -0.042 0.000 0.988 519 E CA 1.757 58.131 56.400 -0.043 0.000 0.799 519 E CB -0.152 29.527 29.700 -0.034 0.000 0.755 519 E HN 0.509 nan 8.360 nan 0.000 0.447 520 S N 1.086 116.752 115.700 -0.056 0.000 2.387 520 S HA -0.218 4.253 4.470 0.000 0.000 0.230 520 S C 1.957 176.537 174.600 -0.034 0.000 1.035 520 S CA 1.074 59.248 58.200 -0.044 0.000 1.014 520 S CB -0.277 62.893 63.200 -0.050 0.000 0.836 520 S HN 0.143 nan 8.310 nan 0.000 0.466 521 R N 0.895 121.366 120.500 -0.048 0.000 2.119 521 R HA 0.180 4.520 4.340 0.000 0.000 0.222 521 R C 1.716 178.020 176.300 0.006 0.000 1.088 521 R CA 0.663 56.755 56.100 -0.013 0.000 0.984 521 R CB -0.337 29.957 30.300 -0.009 0.000 0.884 521 R HN 0.471 nan 8.270 nan 0.000 0.447 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.010 0.000 1.107 522 S CB 0.000 63.203 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517