REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fhh_1_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 0.000 174.743 174.700 0.071 0.000 1.109 301 T CA 0.000 62.132 62.100 0.053 0.000 1.349 301 T CB 0.000 68.901 68.868 0.055 0.000 0.612 302 T N 2.816 117.413 114.554 0.071 0.000 3.071 302 T HA 0.572 4.922 4.350 0.000 0.000 0.311 302 T C -0.950 173.799 174.700 0.082 0.000 1.042 302 T CA -0.696 61.456 62.100 0.086 0.000 1.028 302 T CB 0.751 69.678 68.868 0.097 0.000 1.068 302 T HN 0.456 nan 8.240 nan 0.000 0.451 303 I N 2.777 123.400 120.570 0.089 0.000 2.530 303 I HA 0.738 4.908 4.170 0.000 0.000 0.297 303 I C -0.274 175.904 176.117 0.102 0.000 1.011 303 I CA -1.170 60.186 61.300 0.093 0.000 1.107 303 I CB 1.672 39.731 38.000 0.100 0.000 1.285 303 I HN 0.369 nan 8.210 nan 0.000 0.436 304 V N 4.059 124.037 119.914 0.107 0.000 2.925 304 V HA 0.899 5.019 4.120 0.000 0.000 0.311 304 V C -0.904 175.265 176.094 0.124 0.000 1.104 304 V CA -0.365 62.005 62.300 0.116 0.000 0.954 304 V CB 2.152 34.046 31.823 0.119 0.000 1.022 304 V HN 0.981 nan 8.190 nan 0.000 0.427 305 A N 6.085 128.983 122.820 0.130 0.000 2.393 305 A HA 0.923 5.243 4.320 0.000 0.000 0.306 305 A C -1.668 176.008 177.584 0.154 0.000 1.050 305 A CA -0.535 51.588 52.037 0.142 0.000 0.724 305 A CB 1.599 20.682 19.000 0.138 0.000 1.248 305 A HN 0.817 nan 8.150 nan 0.000 0.424 306 L N 1.254 122.590 121.223 0.188 0.000 2.381 306 L HA 0.564 4.904 4.340 0.000 0.000 0.268 306 L C -0.166 176.868 176.870 0.274 0.000 0.997 306 L CA -0.582 54.399 54.840 0.235 0.000 0.818 306 L CB 2.478 44.701 42.059 0.274 0.000 1.310 306 L HN 0.770 nan 8.230 nan 0.000 0.416 307 K N 2.479 123.049 120.400 0.285 0.000 2.265 307 K HA 0.478 4.798 4.320 0.000 0.000 0.267 307 K C -1.495 175.301 176.600 0.327 0.000 0.994 307 K CA -0.480 55.935 56.287 0.213 0.000 0.860 307 K CB 1.097 33.683 32.500 0.144 0.000 1.099 307 K HN 0.427 nan 8.250 nan 0.000 0.448 308 Y N 1.901 122.296 120.300 0.159 0.000 2.633 308 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 308 Y C -2.029 173.918 175.900 0.078 0.000 1.045 308 Y CA -2.661 55.502 58.100 0.104 0.000 1.098 308 Y CB 0.528 39.037 38.460 0.082 0.000 1.296 308 Y HN 0.418 nan 8.280 nan 0.000 0.494 309 P HA -0.241 nan 4.420 nan 0.000 0.217 309 P C 1.493 178.786 177.300 -0.011 0.000 1.162 309 P CA 2.948 66.086 63.100 0.063 0.000 0.901 309 P CB -0.394 31.377 31.700 0.119 0.000 0.793 310 G N -1.161 107.679 108.800 0.066 0.000 2.433 310 G HA2 0.125 4.085 3.960 0.000 0.000 0.216 310 G HA3 0.125 4.085 3.960 0.000 0.000 0.216 310 G C 1.007 175.795 174.900 -0.187 0.000 1.186 310 G CA 1.334 46.461 45.100 0.045 0.000 0.779 310 G HN 0.628 nan 8.290 nan 0.000 0.543 311 G N -1.531 106.701 108.800 -0.948 0.000 2.929 311 G HA2 0.494 4.454 3.960 0.000 0.000 0.123 311 G HA3 0.494 4.454 3.960 0.000 0.000 0.123 311 G C -1.286 173.178 174.900 -0.726 0.000 1.212 311 G CA 0.446 45.246 45.100 -0.499 0.000 1.238 311 G HN 1.045 nan 8.290 nan 0.000 0.617 312 V N -1.935 117.862 119.914 -0.195 0.000 3.007 312 V HA 0.882 5.002 4.120 0.000 0.000 0.311 312 V C -0.978 175.329 176.094 0.354 0.000 1.120 312 V CA -1.040 61.322 62.300 0.103 0.000 0.980 312 V CB 1.421 33.310 31.823 0.109 0.000 1.033 312 V HN 1.106 nan 8.190 nan 0.000 0.429 313 V N 4.711 124.839 119.914 0.356 0.000 2.588 313 V HA 0.790 4.911 4.120 0.000 0.000 0.304 313 V C -0.533 175.676 176.094 0.191 0.000 1.042 313 V CA -0.518 61.938 62.300 0.261 0.000 0.877 313 V CB 1.821 33.776 31.823 0.219 0.000 0.996 313 V HN 1.123 nan 8.190 nan 0.000 0.425 314 M N 6.573 126.265 119.600 0.154 0.000 2.326 314 M HA 0.895 5.375 4.480 0.000 0.000 0.306 314 M C -0.957 175.407 176.300 0.106 0.000 1.054 314 M CA -0.220 55.160 55.300 0.133 0.000 0.922 314 M CB 1.852 34.533 32.600 0.136 0.000 1.632 314 M HN 0.832 nan 8.290 nan 0.000 0.436 315 A N 3.086 125.966 122.820 0.099 0.000 2.520 315 A HA 0.924 5.244 4.320 0.000 0.000 0.298 315 A C -0.912 176.720 177.584 0.079 0.000 1.051 315 A CA -0.405 51.681 52.037 0.082 0.000 0.690 315 A CB 1.715 20.764 19.000 0.083 0.000 1.281 315 A HN 1.014 nan 8.150 nan 0.000 0.402 316 G N 0.914 109.752 108.800 0.062 0.000 2.659 316 G HA2 0.561 4.522 3.960 0.000 0.000 0.296 316 G HA3 0.561 4.522 3.960 0.000 0.000 0.296 316 G C -0.704 174.223 174.900 0.045 0.000 1.369 316 G CA -0.076 45.059 45.100 0.058 0.000 0.937 316 G HN 1.043 nan 8.290 nan 0.000 0.485 317 D N -0.663 119.763 120.400 0.043 0.000 2.314 317 D HA 0.226 4.866 4.640 0.000 0.000 0.252 317 D C 0.886 177.193 176.300 0.012 0.000 1.295 317 D CA -0.298 53.719 54.000 0.028 0.000 0.995 317 D CB 0.644 41.454 40.800 0.018 0.000 1.125 317 D HN 0.346 nan 8.370 nan 0.000 0.537 318 R N -1.321 119.178 120.500 -0.002 0.000 2.572 318 R HA 0.248 4.588 4.340 0.000 0.000 0.370 318 R C 0.143 176.435 176.300 -0.013 0.000 1.005 318 R CA -0.646 55.449 56.100 -0.010 0.000 1.146 318 R CB -0.467 29.823 30.300 -0.016 0.000 1.390 318 R HN 0.290 nan 8.270 nan 0.000 0.553 319 R N 2.232 122.724 120.500 -0.013 0.000 2.594 319 R HA 0.184 4.524 4.340 0.000 0.000 0.272 319 R C -0.478 175.820 176.300 -0.003 0.000 1.074 319 R CA 0.289 56.380 56.100 -0.015 0.000 1.105 319 R CB 0.746 31.035 30.300 -0.019 0.000 1.008 319 R HN 0.143 nan 8.270 nan 0.000 0.472 320 S N 2.104 117.801 115.700 -0.004 0.000 2.677 320 S HA 0.406 4.876 4.470 0.000 0.000 0.283 320 S C -0.875 173.724 174.600 -0.002 0.000 1.159 320 S CA -0.413 57.788 58.200 0.002 0.000 1.001 320 S CB 1.443 64.646 63.200 0.005 0.000 1.032 320 S HN 0.751 nan 8.310 nan 0.000 0.487 321 T N 1.406 115.961 114.554 0.001 0.000 2.942 321 T HA 0.695 5.045 4.350 0.000 0.000 0.289 321 T C -1.018 173.683 174.700 0.000 0.000 1.044 321 T CA -0.462 61.637 62.100 -0.002 0.000 1.023 321 T CB 1.916 70.783 68.868 -0.001 0.000 1.123 321 T HN 0.866 nan 8.240 nan 0.000 0.512 322 Q N 1.668 121.467 119.800 -0.001 0.000 2.709 322 Q HA 0.515 4.855 4.340 0.000 0.000 0.232 322 Q C 0.248 176.247 176.000 -0.001 0.000 0.856 322 Q CA 0.147 55.950 55.803 -0.001 0.000 0.788 322 Q CB 0.383 29.120 28.738 -0.002 0.000 1.386 322 Q HN 1.504 nan 8.270 nan 0.000 0.453 323 G N 3.587 112.387 108.800 0.001 0.000 2.509 323 G HA2 -0.352 3.608 3.960 0.000 0.000 0.256 323 G HA3 -0.352 3.608 3.960 0.000 0.000 0.256 323 G C -0.258 174.642 174.900 0.000 0.000 1.152 323 G CA 0.036 45.136 45.100 0.001 0.000 0.951 323 G HN 0.972 nan 8.290 nan 0.000 0.559 324 N N -0.257 118.442 118.700 -0.002 0.000 2.635 324 N HA 0.503 5.243 4.740 0.000 0.000 0.307 324 N C 0.082 175.587 175.510 -0.008 0.000 1.433 324 N CA -0.233 52.814 53.050 -0.005 0.000 0.973 324 N CB 0.661 39.145 38.487 -0.004 0.000 1.304 324 N HN 0.554 nan 8.380 nan 0.000 0.507 325 M N 1.864 121.459 119.600 -0.008 0.000 2.106 325 M HA 0.358 4.838 4.480 0.000 0.000 0.288 325 M C -1.408 174.886 176.300 -0.011 0.000 0.941 325 M CA -0.757 54.538 55.300 -0.009 0.000 0.934 325 M CB 1.680 34.276 32.600 -0.007 0.000 1.551 325 M HN 0.110 nan 8.290 nan 0.000 0.437 326 I N 3.670 124.231 120.570 -0.014 0.000 2.668 326 I HA -0.034 4.136 4.170 0.000 0.000 0.285 326 I C 1.045 177.154 176.117 -0.013 0.000 1.168 326 I CA 0.731 62.021 61.300 -0.016 0.000 1.424 326 I CB 0.961 38.947 38.000 -0.023 0.000 1.377 326 I HN 0.770 nan 8.210 nan 0.000 0.560 327 S N 3.111 118.805 115.700 -0.011 0.000 2.780 327 S HA 0.541 5.011 4.470 0.000 0.000 0.248 327 S C 0.235 174.830 174.600 -0.008 0.000 1.036 327 S CA -0.026 58.169 58.200 -0.008 0.000 1.061 327 S CB 0.405 63.601 63.200 -0.006 0.000 1.037 327 S HN 0.824 nan 8.310 nan 0.000 0.584 328 G N 1.202 109.996 108.800 -0.011 0.000 2.733 328 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 328 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 328 G C -0.422 174.467 174.900 -0.018 0.000 1.452 328 G CA -1.036 44.058 45.100 -0.010 0.000 0.940 328 G HN 0.201 nan 8.290 nan 0.000 0.547 329 R N 0.197 120.684 120.500 -0.021 0.000 2.539 329 R HA 0.270 4.610 4.340 0.000 0.000 0.342 329 R C -0.371 175.909 176.300 -0.033 0.000 0.941 329 R CA -0.017 56.062 56.100 -0.033 0.000 1.146 329 R CB 0.949 31.224 30.300 -0.041 0.000 1.541 329 R HN 0.458 nan 8.270 nan 0.000 0.525 330 D N 0.277 120.665 120.400 -0.021 0.000 2.672 330 D HA 0.057 4.697 4.640 0.000 0.000 0.287 330 D C -0.032 176.261 176.300 -0.012 0.000 1.559 330 D CA -0.275 53.715 54.000 -0.016 0.000 0.796 330 D CB 0.071 40.864 40.800 -0.011 0.000 1.181 330 D HN -0.130 nan 8.370 nan 0.000 0.458 331 V N 1.191 121.098 119.914 -0.012 0.000 2.585 331 V HA 0.158 4.278 4.120 0.000 0.000 0.296 331 V C 0.833 176.905 176.094 -0.036 0.000 1.035 331 V CA -0.144 62.149 62.300 -0.011 0.000 1.084 331 V CB 0.505 32.329 31.823 0.002 0.000 0.953 331 V HN 0.023 nan 8.190 nan 0.000 0.483 332 R N 3.828 124.286 120.500 -0.070 0.000 2.287 332 R HA 0.278 4.618 4.340 0.000 0.000 0.327 332 R C 0.612 176.743 176.300 -0.283 0.000 1.109 332 R CA -0.278 55.721 56.100 -0.167 0.000 1.013 332 R CB 0.533 30.712 30.300 -0.201 0.000 1.126 332 R HN 0.641 nan 8.270 nan 0.000 0.503 333 K N 0.748 121.047 120.400 -0.167 0.000 2.426 333 K HA 0.085 4.405 4.320 0.000 0.000 0.193 333 K C 0.080 176.609 176.600 -0.119 0.000 1.028 333 K CA 0.382 56.617 56.287 -0.088 0.000 1.047 333 K CB 0.711 33.221 32.500 0.016 0.000 0.821 333 K HN 0.175 nan 8.250 nan 0.000 0.513 334 V N 1.613 121.377 119.914 -0.250 0.000 2.448 334 V HA 0.309 4.429 4.120 0.000 0.000 0.295 334 V C -0.973 174.971 176.094 -0.251 0.000 1.025 334 V CA -0.994 61.235 62.300 -0.117 0.000 0.859 334 V CB 0.573 32.384 31.823 -0.020 0.000 0.988 334 V HN 0.018 nan 8.190 nan 0.000 0.431 335 Y N 3.352 123.690 120.300 0.064 0.000 2.468 335 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 335 Y C 0.220 176.148 175.900 0.046 0.000 1.021 335 Y CA -0.943 57.188 58.100 0.052 0.000 1.079 335 Y CB 2.033 40.526 38.460 0.055 0.000 1.226 335 Y HN 0.459 nan 8.280 nan 0.000 0.460 336 I N 2.992 123.678 120.570 0.194 0.000 2.269 336 I HA 0.050 4.220 4.170 0.000 0.000 0.293 336 I C 0.554 176.716 176.117 0.074 0.000 1.106 336 I CA 0.123 61.487 61.300 0.107 0.000 1.248 336 I CB 0.669 38.703 38.000 0.057 0.000 1.444 336 I HN 0.861 nan 8.210 nan 0.000 0.497 337 T N 2.802 117.382 114.554 0.044 0.000 2.737 337 T HA -0.062 4.288 4.350 0.000 0.000 0.265 337 T C 0.414 175.047 174.700 -0.112 0.000 1.038 337 T CA 0.862 62.921 62.100 -0.068 0.000 1.144 337 T CB -0.178 68.588 68.868 -0.170 0.000 0.866 337 T HN 0.728 nan 8.240 nan 0.000 0.434 338 D N -0.378 119.976 120.400 -0.076 0.000 2.895 338 D HA 0.206 4.846 4.640 0.000 0.000 0.320 338 D C -0.151 176.099 176.300 -0.082 0.000 1.249 338 D CA -0.664 53.291 54.000 -0.074 0.000 0.997 338 D CB 0.019 40.771 40.800 -0.079 0.000 1.430 338 D HN -0.263 nan 8.370 nan 0.000 0.558 339 D N -1.457 118.848 120.400 -0.158 0.000 2.218 339 D HA -0.090 4.550 4.640 0.000 0.000 0.204 339 D C 0.311 176.300 176.300 -0.518 0.000 0.976 339 D CA 1.376 55.152 54.000 -0.373 0.000 0.853 339 D CB -0.038 40.444 40.800 -0.530 0.000 0.939 339 D HN 0.344 nan 8.370 nan 0.000 0.481 340 Y N -0.777 119.556 120.300 0.056 0.000 2.641 340 Y HA 0.265 4.815 4.550 0.000 0.000 0.248 340 Y C -0.019 175.973 175.900 0.152 0.000 1.170 340 Y CA -0.299 57.864 58.100 0.104 0.000 1.201 340 Y CB 0.620 39.160 38.460 0.132 0.000 1.232 340 Y HN -0.297 nan 8.280 nan 0.000 0.537 341 T N 0.624 115.299 114.554 0.201 0.000 2.879 341 T HA 0.799 5.149 4.350 0.000 0.000 0.290 341 T C -0.443 174.338 174.700 0.136 0.000 0.993 341 T CA -0.710 61.506 62.100 0.193 0.000 0.975 341 T CB 1.790 70.741 68.868 0.137 0.000 0.981 341 T HN 0.119 nan 8.240 nan 0.000 0.439 342 A N 2.055 124.977 122.820 0.170 0.000 2.330 342 A HA 0.850 5.170 4.320 0.000 0.000 0.327 342 A C 0.031 177.725 177.584 0.182 0.000 1.155 342 A CA -0.803 51.330 52.037 0.160 0.000 0.803 342 A CB 1.417 20.507 19.000 0.150 0.000 1.208 342 A HN 0.723 nan 8.150 nan 0.000 0.477 343 T N 1.238 115.912 114.554 0.200 0.000 2.840 343 T HA 0.628 4.978 4.350 0.000 0.000 0.287 343 T C 0.064 174.907 174.700 0.238 0.000 0.991 343 T CA 0.213 62.435 62.100 0.203 0.000 0.964 343 T CB 0.720 69.716 68.868 0.212 0.000 0.954 343 T HN 1.248 nan 8.240 nan 0.000 0.438 344 G N 3.523 112.434 108.800 0.186 0.000 2.417 344 G HA2 0.713 4.673 3.960 0.000 0.000 0.334 344 G HA3 0.713 4.673 3.960 0.000 0.000 0.334 344 G C -1.033 173.968 174.900 0.168 0.000 1.150 344 G CA -0.899 44.310 45.100 0.182 0.000 0.923 344 G HN 0.869 nan 8.290 nan 0.000 0.485 345 I N -0.801 119.880 120.570 0.186 0.000 2.571 345 I HA 0.768 4.938 4.170 0.000 0.000 0.289 345 I C -0.046 176.160 176.117 0.149 0.000 1.115 345 I CA -1.541 59.865 61.300 0.178 0.000 1.045 345 I CB 1.652 39.793 38.000 0.235 0.000 1.238 345 I HN 0.685 nan 8.210 nan 0.000 0.424 346 A N 3.328 126.226 122.820 0.130 0.000 2.350 346 A HA 1.069 5.389 4.320 0.000 0.000 0.318 346 A C 0.496 178.134 177.584 0.089 0.000 1.132 346 A CA -0.081 52.017 52.037 0.101 0.000 0.811 346 A CB 0.957 20.011 19.000 0.091 0.000 1.313 346 A HN 2.183 nan 8.150 nan 0.000 0.454 347 G N -0.525 108.314 108.800 0.065 0.000 2.601 347 G HA2 -0.039 3.922 3.960 0.000 0.000 0.224 347 G HA3 -0.039 3.922 3.960 0.000 0.000 0.224 347 G C 0.086 175.001 174.900 0.025 0.000 1.171 347 G CA -0.040 45.087 45.100 0.046 0.000 1.009 347 G HN 1.418 nan 8.290 nan 0.000 0.589 348 T N 2.330 116.886 114.554 0.003 0.000 2.751 348 T HA 0.495 4.845 4.350 0.000 0.000 0.290 348 T C 1.725 176.404 174.700 -0.034 0.000 0.919 348 T CA 1.099 63.186 62.100 -0.023 0.000 1.136 348 T CB 1.029 69.868 68.868 -0.048 0.000 0.875 348 T HN 1.551 nan 8.240 nan 0.000 0.532 349 A N 4.444 127.256 122.820 -0.013 0.000 1.873 349 A HA -0.092 4.228 4.320 0.000 0.000 0.218 349 A C 2.593 180.161 177.584 -0.027 0.000 1.193 349 A CA 1.981 54.017 52.037 -0.001 0.000 0.629 349 A CB -1.123 17.883 19.000 0.010 0.000 0.826 349 A HN 0.912 nan 8.150 nan 0.000 0.447 350 A N -0.848 121.943 122.820 -0.047 0.000 1.948 350 A HA -0.048 4.272 4.320 0.000 0.000 0.220 350 A C 2.249 179.755 177.584 -0.131 0.000 1.177 350 A CA 2.128 54.124 52.037 -0.068 0.000 0.636 350 A CB -0.905 18.056 19.000 -0.065 0.000 0.815 350 A HN 0.482 nan 8.150 nan 0.000 0.449 351 V N -0.500 119.298 119.914 -0.194 0.000 2.346 351 V HA -0.127 3.993 4.120 0.000 0.000 0.244 351 V C 3.024 178.859 176.094 -0.431 0.000 1.037 351 V CA 1.569 63.629 62.300 -0.401 0.000 1.029 351 V CB -1.438 30.087 31.823 -0.496 0.000 0.663 351 V HN 0.616 nan 8.190 nan 0.000 0.454 352 A N 0.334 123.035 122.820 -0.200 0.000 1.881 352 A HA -0.250 4.070 4.320 0.000 0.000 0.219 352 A C 2.426 180.022 177.584 0.019 0.000 1.215 352 A CA 2.666 54.701 52.037 -0.003 0.000 0.648 352 A CB -1.059 17.989 19.000 0.080 0.000 0.832 352 A HN 0.314 nan 8.150 nan 0.000 0.455 353 V N -0.082 119.835 119.914 0.004 0.000 2.287 353 V HA -0.288 3.832 4.120 0.000 0.000 0.248 353 V C 2.602 178.632 176.094 -0.105 0.000 1.053 353 V CA 2.440 64.734 62.300 -0.010 0.000 1.027 353 V CB -0.687 31.155 31.823 0.032 0.000 0.646 353 V HN 0.723 nan 8.190 nan 0.000 0.447 354 E N -0.777 119.359 120.200 -0.108 0.000 2.106 354 E HA -0.181 4.169 4.350 0.000 0.000 0.192 354 E C 2.228 178.822 176.600 -0.010 0.000 0.984 354 E CA 1.084 57.427 56.400 -0.095 0.000 0.806 354 E CB -0.076 29.541 29.700 -0.138 0.000 0.750 354 E HN 0.497 nan 8.360 nan 0.000 0.458 355 F N 1.225 121.115 119.950 -0.101 0.000 2.025 355 F HA -0.241 4.286 4.527 0.000 0.000 0.297 355 F C 2.534 178.265 175.800 -0.115 0.000 1.132 355 F CA 1.236 59.169 58.000 -0.112 0.000 1.191 355 F CB -1.441 37.484 39.000 -0.125 0.000 0.963 355 F HN 0.071 nan 8.300 nan 0.000 0.481 356 A N -0.105 122.721 122.820 0.011 0.000 1.859 356 A HA -0.291 4.029 4.320 0.000 0.000 0.217 356 A C 2.416 179.882 177.584 -0.197 0.000 1.198 356 A CA 2.319 54.220 52.037 -0.227 0.000 0.629 356 A CB -1.075 17.362 19.000 -0.939 0.000 0.830 356 A HN 0.355 nan 8.150 nan 0.000 0.446 357 R N -0.974 119.380 120.500 -0.243 0.000 2.094 357 R HA -0.190 4.150 4.340 0.000 0.000 0.239 357 R C 2.108 178.381 176.300 -0.046 0.000 1.137 357 R CA 2.006 58.023 56.100 -0.138 0.000 0.943 357 R CB -0.507 29.730 30.300 -0.105 0.000 0.850 357 R HN 0.440 nan 8.270 nan 0.000 0.433 358 L N 0.210 121.435 121.223 0.003 0.000 2.017 358 L HA -0.198 4.142 4.340 0.000 0.000 0.208 358 L C 2.079 179.002 176.870 0.088 0.000 1.073 358 L CA 1.802 56.666 54.840 0.040 0.000 0.745 358 L CB -1.214 40.885 42.059 0.065 0.000 0.894 358 L HN 0.272 nan 8.230 nan 0.000 0.432 359 Y N 0.728 120.990 120.300 -0.063 0.000 2.097 359 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 359 Y C 2.487 178.347 175.900 -0.067 0.000 1.152 359 Y CA 1.709 59.755 58.100 -0.089 0.000 1.136 359 Y CB -1.073 37.304 38.460 -0.138 0.000 0.975 359 Y HN 0.272 nan 8.280 nan 0.000 0.498 360 A N -0.650 122.073 122.820 -0.162 0.000 1.940 360 A HA -0.182 4.138 4.320 0.000 0.000 0.219 360 A C 2.465 179.977 177.584 -0.119 0.000 1.176 360 A CA 2.219 54.122 52.037 -0.223 0.000 0.631 360 A CB -1.343 17.579 19.000 -0.129 0.000 0.814 360 A HN 0.338 nan 8.150 nan 0.000 0.446 361 V N -0.173 119.712 119.914 -0.048 0.000 2.343 361 V HA -0.265 3.855 4.120 0.000 0.000 0.247 361 V C 2.493 178.606 176.094 0.032 0.000 1.051 361 V CA 2.265 64.563 62.300 -0.004 0.000 1.036 361 V CB -0.684 31.135 31.823 -0.006 0.000 0.654 361 V HN 0.747 nan 8.190 nan 0.000 0.451 362 E N 0.094 120.310 120.200 0.025 0.000 2.031 362 E HA -0.212 4.138 4.350 0.000 0.000 0.193 362 E C 2.270 178.926 176.600 0.094 0.000 0.994 362 E CA 1.511 57.956 56.400 0.076 0.000 0.800 362 E CB -0.120 29.647 29.700 0.112 0.000 0.752 362 E HN 0.544 nan 8.360 nan 0.000 0.447 363 L N 0.711 121.909 121.223 -0.041 0.000 1.970 363 L HA -0.221 4.119 4.340 0.000 0.000 0.212 363 L C 2.797 179.692 176.870 0.042 0.000 1.071 363 L CA 1.670 56.474 54.840 -0.061 0.000 0.751 363 L CB -0.642 41.268 42.059 -0.250 0.000 0.889 363 L HN 0.277 nan 8.230 nan 0.000 0.432 364 E N -0.821 119.388 120.200 0.016 0.000 2.160 364 E HA -0.285 4.065 4.350 0.000 0.000 0.195 364 E C 2.185 178.836 176.600 0.085 0.000 0.991 364 E CA 1.032 57.456 56.400 0.040 0.000 0.810 364 E CB -0.049 29.661 29.700 0.017 0.000 0.742 364 E HN 0.490 nan 8.360 nan 0.000 0.466 365 H N -0.778 118.310 119.070 0.030 0.000 2.357 365 H HA -0.175 4.381 4.556 0.000 0.000 0.301 365 H C 1.893 177.257 175.328 0.060 0.000 1.082 365 H CA 1.728 57.798 56.048 0.036 0.000 1.342 365 H CB -0.153 29.631 29.762 0.036 0.000 1.389 365 H HN 0.289 nan 8.280 nan 0.000 0.511 366 Y N 1.622 121.953 120.300 0.050 0.000 2.145 366 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 366 Y C 2.820 178.696 175.900 -0.040 0.000 1.145 366 Y CA 2.167 60.269 58.100 0.003 0.000 1.148 366 Y CB -0.180 38.299 38.460 0.032 0.000 0.981 366 Y HN 0.330 nan 8.280 nan 0.000 0.507 367 E N 0.347 120.645 120.200 0.163 0.000 2.033 367 E HA -0.272 4.078 4.350 0.000 0.000 0.199 367 E C 2.082 178.654 176.600 -0.046 0.000 1.011 367 E CA 2.052 58.501 56.400 0.081 0.000 0.815 367 E CB -0.182 29.566 29.700 0.080 0.000 0.755 367 E HN 0.411 nan 8.360 nan 0.000 0.451 368 K N -0.075 120.278 120.400 -0.078 0.000 2.211 368 K HA -0.146 4.174 4.320 0.000 0.000 0.204 368 K C 2.200 178.692 176.600 -0.182 0.000 1.047 368 K CA 1.077 57.294 56.287 -0.117 0.000 0.935 368 K CB -0.054 32.376 32.500 -0.116 0.000 0.728 368 K HN 0.280 nan 8.250 nan 0.000 0.452 369 L N 0.348 121.407 121.223 -0.274 0.000 2.130 369 L HA -0.079 4.261 4.340 0.000 0.000 0.200 369 L C 2.099 178.801 176.870 -0.280 0.000 1.075 369 L CA 0.828 55.486 54.840 -0.303 0.000 0.768 369 L CB -0.055 41.771 42.059 -0.389 0.000 0.933 369 L HN 0.050 nan 8.230 nan 0.000 0.451 370 E N -0.226 119.739 120.200 -0.391 0.000 2.385 370 E HA 0.039 4.389 4.350 0.000 0.000 0.194 370 E C 1.492 178.001 176.600 -0.152 0.000 1.013 370 E CA 0.799 56.996 56.400 -0.338 0.000 0.866 370 E CB 0.437 29.770 29.700 -0.611 0.000 0.832 370 E HN 0.502 nan 8.360 nan 0.000 0.500 371 G N 0.263 108.997 108.800 -0.109 0.000 2.175 371 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 371 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 371 G C 0.194 175.104 174.900 0.016 0.000 0.982 371 G CA 0.357 45.434 45.100 -0.039 0.000 0.641 371 G HN 0.149 nan 8.290 nan 0.000 0.527 372 V N 1.981 121.929 119.914 0.057 0.000 2.733 372 V HA 0.568 4.688 4.120 0.000 0.000 0.306 372 V C -2.059 174.163 176.094 0.213 0.000 1.084 372 V CA -1.420 60.955 62.300 0.124 0.000 0.905 372 V CB 2.636 34.533 31.823 0.124 0.000 1.010 372 V HN 0.131 nan 8.190 nan 0.000 0.424 373 P HA 0.139 nan 4.420 nan 0.000 0.269 373 P C -0.194 177.200 177.300 0.158 0.000 1.217 373 P CA -0.062 63.149 63.100 0.184 0.000 0.783 373 P CB 0.812 32.608 31.700 0.159 0.000 0.898 374 L N 0.982 122.216 121.223 0.019 0.000 2.482 374 L HA 0.060 4.400 4.340 0.000 0.000 0.273 374 L C 1.287 178.149 176.870 -0.014 0.000 1.228 374 L CA 0.138 54.882 54.840 -0.160 0.000 0.827 374 L CB -0.286 41.581 42.059 -0.320 0.000 1.099 374 L HN 0.409 nan 8.230 nan 0.000 0.494 375 T N 0.838 115.381 114.554 -0.019 0.000 2.855 375 T HA -0.091 4.260 4.350 0.000 0.000 0.322 375 T C 0.825 175.556 174.700 0.051 0.000 1.088 375 T CA -0.124 62.018 62.100 0.069 0.000 1.104 375 T CB 0.347 69.239 68.868 0.040 0.000 0.996 375 T HN 0.418 nan 8.240 nan 0.000 0.549 376 F N 1.475 121.417 119.950 -0.013 0.000 2.171 376 F HA -0.038 4.489 4.527 0.000 0.000 0.300 376 F C 2.387 178.129 175.800 -0.097 0.000 1.090 376 F CA 1.549 59.521 58.000 -0.046 0.000 1.293 376 F CB -0.684 38.283 39.000 -0.055 0.000 1.013 376 F HN 0.677 nan 8.300 nan 0.000 0.486 377 A N 0.217 123.057 122.820 0.033 0.000 1.908 377 A HA -0.108 4.212 4.320 0.000 0.000 0.218 377 A C 2.526 179.978 177.584 -0.220 0.000 1.181 377 A CA 1.799 53.769 52.037 -0.113 0.000 0.627 377 A CB -1.805 17.184 19.000 -0.019 0.000 0.818 377 A HN 0.490 nan 8.150 nan 0.000 0.445 378 G N -0.214 108.487 108.800 -0.164 0.000 2.491 378 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 378 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 378 G C 1.672 176.431 174.900 -0.235 0.000 1.180 378 G CA 1.206 46.187 45.100 -0.198 0.000 0.774 378 G HN 0.588 nan 8.290 nan 0.000 0.562 379 K N -0.045 120.193 120.400 -0.270 0.000 2.044 379 K HA -0.049 4.271 4.320 0.000 0.000 0.210 379 K C 2.483 178.924 176.600 -0.265 0.000 1.049 379 K CA 1.219 57.362 56.287 -0.239 0.000 0.927 379 K CB -0.320 31.965 32.500 -0.357 0.000 0.713 379 K HN 0.346 nan 8.250 nan 0.000 0.443 380 I N 1.402 121.683 120.570 -0.482 0.000 2.127 380 I HA -0.342 3.828 4.170 0.000 0.000 0.241 380 I C 2.372 178.239 176.117 -0.417 0.000 1.075 380 I CA 1.466 62.474 61.300 -0.486 0.000 1.334 380 I CB -0.477 37.021 38.000 -0.837 0.000 1.040 380 I HN 0.269 nan 8.210 nan 0.000 0.405 381 N N 0.923 119.378 118.700 -0.410 0.000 2.061 381 N HA -0.229 4.511 4.740 0.000 0.000 0.193 381 N C 1.997 177.420 175.510 -0.145 0.000 1.030 381 N CA 1.572 54.481 53.050 -0.234 0.000 0.856 381 N CB 0.039 38.439 38.487 -0.146 0.000 1.023 381 N HN 0.057 nan 8.380 nan 0.000 0.424 382 R N 0.644 121.054 120.500 -0.149 0.000 2.083 382 R HA -0.086 4.254 4.340 0.000 0.000 0.237 382 R C 2.247 178.377 176.300 -0.283 0.000 1.137 382 R CA 0.799 56.824 56.100 -0.125 0.000 0.951 382 R CB -1.582 28.709 30.300 -0.015 0.000 0.851 382 R HN 0.411 nan 8.270 nan 0.000 0.434 383 L N 0.574 121.489 121.223 -0.512 0.000 2.012 383 L HA -0.186 4.154 4.340 0.000 0.000 0.210 383 L C 2.280 178.802 176.870 -0.579 0.000 1.073 383 L CA 1.738 56.024 54.840 -0.923 0.000 0.748 383 L CB -0.537 40.769 42.059 -1.255 0.000 0.891 383 L HN 0.208 nan 8.230 nan 0.000 0.431 384 A N 0.374 123.107 122.820 -0.145 0.000 1.873 384 A HA -0.286 4.034 4.320 0.000 0.000 0.218 384 A C 2.065 179.644 177.584 -0.009 0.000 1.193 384 A CA 2.213 54.336 52.037 0.144 0.000 0.629 384 A CB -0.868 18.320 19.000 0.314 0.000 0.826 384 A HN 0.478 nan 8.150 nan 0.000 0.447 385 I N -1.109 119.433 120.570 -0.047 0.000 2.118 385 I HA -0.349 3.821 4.170 0.000 0.000 0.241 385 I C 2.716 178.788 176.117 -0.074 0.000 1.070 385 I CA 2.081 63.360 61.300 -0.035 0.000 1.327 385 I CB -0.293 37.690 38.000 -0.028 0.000 1.034 385 I HN 0.496 nan 8.210 nan 0.000 0.405 386 M N 0.351 119.852 119.600 -0.165 0.000 2.088 386 M HA -0.283 4.197 4.480 0.000 0.000 0.256 386 M C 2.334 178.527 176.300 -0.178 0.000 1.071 386 M CA 2.115 57.303 55.300 -0.188 0.000 1.097 386 M CB -0.147 32.225 32.600 -0.381 0.000 1.315 386 M HN 0.083 nan 8.290 nan 0.000 0.406 387 V N 0.090 119.800 119.914 -0.339 0.000 2.332 387 V HA -0.314 3.806 4.120 0.000 0.000 0.248 387 V C 2.400 178.500 176.094 0.010 0.000 1.055 387 V CA 2.422 64.600 62.300 -0.203 0.000 1.038 387 V CB -1.047 30.648 31.823 -0.213 0.000 0.651 387 V HN 0.547 nan 8.190 nan 0.000 0.450 388 R N 0.616 121.122 120.500 0.011 0.000 2.073 388 R HA -0.110 4.230 4.340 0.000 0.000 0.234 388 R C 2.300 178.628 176.300 0.046 0.000 1.134 388 R CA 1.572 57.696 56.100 0.041 0.000 0.952 388 R CB -0.848 29.476 30.300 0.040 0.000 0.850 388 R HN 0.527 nan 8.270 nan 0.000 0.433 389 G N -0.243 108.581 108.800 0.040 0.000 2.591 389 G HA2 -0.299 3.662 3.960 0.000 0.000 0.218 389 G HA3 -0.299 3.662 3.960 0.000 0.000 0.218 389 G C 0.997 175.942 174.900 0.076 0.000 1.113 389 G CA 1.089 46.220 45.100 0.051 0.000 0.740 389 G HN 0.429 nan 8.290 nan 0.000 0.569 390 N N -0.949 117.816 118.700 0.109 0.000 2.171 390 N HA 0.214 4.954 4.740 0.000 0.000 0.212 390 N C 1.787 177.343 175.510 0.077 0.000 1.184 390 N CA -0.322 52.796 53.050 0.114 0.000 0.888 390 N CB -0.017 38.609 38.487 0.231 0.000 1.038 390 N HN 0.180 nan 8.380 nan 0.000 0.517 391 L N 0.133 121.396 121.223 0.065 0.000 2.013 391 L HA -0.194 4.146 4.340 0.000 0.000 0.212 391 L C 2.103 178.993 176.870 0.033 0.000 1.073 391 L CA 1.663 56.533 54.840 0.049 0.000 0.753 391 L CB -0.525 41.558 42.059 0.040 0.000 0.890 391 L HN 0.287 nan 8.230 nan 0.000 0.432 392 A N -0.089 122.747 122.820 0.027 0.000 1.859 392 A HA -0.337 3.983 4.320 0.000 0.000 0.218 392 A C 2.447 180.038 177.584 0.011 0.000 1.209 392 A CA 2.510 54.556 52.037 0.016 0.000 0.639 392 A CB -1.156 17.852 19.000 0.013 0.000 0.835 392 A HN 0.563 nan 8.150 nan 0.000 0.450 393 A N -0.510 122.315 122.820 0.009 0.000 1.883 393 A HA 0.091 4.411 4.320 0.000 0.000 0.217 393 A C 2.581 180.164 177.584 -0.001 0.000 1.186 393 A CA 2.716 54.750 52.037 -0.004 0.000 0.624 393 A CB -1.278 17.710 19.000 -0.019 0.000 0.822 393 A HN 1.347 nan 8.150 nan 0.000 0.444 394 A N -1.050 121.778 122.820 0.014 0.000 1.917 394 A HA -0.219 4.101 4.320 0.000 0.000 0.219 394 A C 2.152 179.745 177.584 0.016 0.000 1.182 394 A CA 2.232 54.282 52.037 0.021 0.000 0.633 394 A CB -0.550 18.477 19.000 0.045 0.000 0.819 394 A HN 0.436 nan 8.150 nan 0.000 0.448 395 M N -0.815 118.795 119.600 0.016 0.000 2.144 395 M HA -0.207 4.273 4.480 0.000 0.000 0.260 395 M C 2.118 178.422 176.300 0.007 0.000 1.067 395 M CA 1.758 57.065 55.300 0.012 0.000 1.095 395 M CB -1.281 31.325 32.600 0.011 0.000 1.365 395 M HN 0.574 nan 8.290 nan 0.000 0.406 396 Q N -2.119 117.683 119.800 0.003 0.000 2.376 396 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 396 Q C 1.494 177.493 176.000 -0.003 0.000 0.921 396 Q CA 0.861 56.664 55.803 -0.001 0.000 0.911 396 Q CB 0.599 29.335 28.738 -0.003 0.000 1.032 396 Q HN 0.698 nan 8.270 nan 0.000 0.510 397 G N -0.788 108.010 108.800 -0.004 0.000 3.758 397 G HA2 -0.131 3.829 3.960 0.000 0.000 0.206 397 G HA3 -0.131 3.829 3.960 0.000 0.000 0.206 397 G C -0.160 174.733 174.900 -0.011 0.000 0.946 397 G CA -0.615 44.482 45.100 -0.005 0.000 0.885 397 G HN 0.064 nan 8.290 nan 0.000 0.392 398 L N 2.653 123.864 121.223 -0.021 0.000 3.053 398 L HA 0.416 4.757 4.340 0.000 0.000 0.244 398 L C 0.596 177.444 176.870 -0.037 0.000 1.430 398 L CA 0.153 54.968 54.840 -0.042 0.000 1.143 398 L CB -0.605 41.419 42.059 -0.058 0.000 1.539 398 L HN 0.414 nan 8.230 nan 0.000 0.442 399 L N 1.021 122.238 121.223 -0.010 0.000 2.326 399 L HA 0.726 5.066 4.340 0.000 0.000 0.278 399 L C 0.080 176.966 176.870 0.026 0.000 1.092 399 L CA 0.015 54.867 54.840 0.021 0.000 0.810 399 L CB 1.032 43.111 42.059 0.032 0.000 1.153 399 L HN 0.258 nan 8.230 nan 0.000 0.439 400 A N 5.546 128.418 122.820 0.086 0.000 2.466 400 A HA 0.633 4.953 4.320 0.000 0.000 0.284 400 A C -1.922 175.829 177.584 0.279 0.000 1.049 400 A CA -0.471 51.652 52.037 0.143 0.000 0.760 400 A CB 0.799 19.817 19.000 0.029 0.000 1.274 400 A HN 0.503 nan 8.150 nan 0.000 0.412 401 L N 4.577 125.910 121.223 0.182 0.000 2.287 401 L HA 0.602 4.942 4.340 0.000 0.000 0.287 401 L C -2.123 174.813 176.870 0.111 0.000 1.022 401 L CA -1.956 52.969 54.840 0.142 0.000 0.814 401 L CB 1.214 43.345 42.059 0.120 0.000 1.217 401 L HN 0.497 nan 8.230 nan 0.000 0.420 402 P HA 0.313 nan 4.420 nan 0.000 0.279 402 P C -1.072 176.270 177.300 0.071 0.000 1.252 402 P CA -0.642 62.428 63.100 -0.050 0.000 0.811 402 P CB 1.956 33.422 31.700 -0.390 0.000 1.035 403 L N 2.311 123.599 121.223 0.109 0.000 2.381 403 L HA 0.467 4.807 4.340 0.000 0.000 0.274 403 L C -0.953 176.031 176.870 0.190 0.000 0.988 403 L CA -1.250 53.710 54.840 0.199 0.000 0.824 403 L CB 1.711 43.867 42.059 0.162 0.000 1.263 403 L HN 0.251 nan 8.230 nan 0.000 0.410 404 L N 4.815 126.208 121.223 0.283 0.000 2.309 404 L HA 0.785 5.126 4.340 0.000 0.000 0.282 404 L C -0.399 176.631 176.870 0.266 0.000 1.036 404 L CA 0.099 55.097 54.840 0.262 0.000 0.806 404 L CB 1.599 43.852 42.059 0.323 0.000 1.220 404 L HN 0.693 nan 8.230 nan 0.000 0.429 405 A N 3.304 126.276 122.820 0.252 0.000 2.356 405 A HA 0.914 5.235 4.320 0.000 0.000 0.310 405 A C -0.449 177.310 177.584 0.292 0.000 1.075 405 A CA 0.104 52.288 52.037 0.245 0.000 0.746 405 A CB 1.390 20.506 19.000 0.193 0.000 1.221 405 A HN 0.880 nan 8.150 nan 0.000 0.443 406 G N -0.349 108.628 108.800 0.295 0.000 2.692 406 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 406 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 406 G C -2.089 172.881 174.900 0.117 0.000 1.423 406 G CA -0.453 44.851 45.100 0.339 0.000 0.843 406 G HN 0.924 nan 8.290 nan 0.000 0.486 407 Y N 1.292 121.607 120.300 0.026 0.000 2.334 407 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 407 Y C -0.585 175.148 175.900 -0.279 0.000 0.960 407 Y CA -1.086 56.927 58.100 -0.145 0.000 1.164 407 Y CB 1.842 40.264 38.460 -0.063 0.000 1.155 407 Y HN 0.427 nan 8.280 nan 0.000 0.478 408 D N 7.024 127.029 120.400 -0.659 0.000 2.374 408 D HA 0.050 4.690 4.640 0.000 0.000 0.240 408 D C 1.220 177.158 176.300 -0.603 0.000 1.229 408 D CA -0.143 53.524 54.000 -0.555 0.000 0.895 408 D CB 0.258 40.715 40.800 -0.571 0.000 1.046 408 D HN 0.746 nan 8.370 nan 0.000 0.498 409 I N 0.746 120.991 120.570 -0.543 0.000 3.164 409 I HA -0.086 4.084 4.170 0.000 0.000 0.278 409 I C 0.214 176.071 176.117 -0.434 0.000 1.320 409 I CA 0.808 61.828 61.300 -0.466 0.000 1.422 409 I CB -0.486 37.161 38.000 -0.588 0.000 1.066 409 I HN 0.303 nan 8.210 nan 0.000 0.503 410 H N 0.748 119.734 119.070 -0.140 0.000 2.784 410 H HA 0.563 5.119 4.556 0.000 0.000 0.273 410 H C 1.094 176.350 175.328 -0.119 0.000 1.112 410 H CA -0.177 55.814 56.048 -0.094 0.000 1.162 410 H CB 0.381 30.114 29.762 -0.049 0.000 1.586 410 H HN 0.386 nan 8.280 nan 0.000 0.548 411 A N 0.719 123.458 122.820 -0.136 0.000 2.483 411 A HA 0.071 4.391 4.320 0.000 0.000 0.238 411 A C 1.363 178.890 177.584 -0.095 0.000 1.070 411 A CA 0.156 52.101 52.037 -0.154 0.000 0.770 411 A CB 0.348 19.179 19.000 -0.283 0.000 1.008 411 A HN 0.388 nan 8.150 nan 0.000 0.497 412 S N 0.436 116.095 115.700 -0.069 0.000 2.351 412 S HA -0.155 4.315 4.470 0.000 0.000 0.220 412 S C 0.860 175.430 174.600 -0.050 0.000 1.035 412 S CA 1.936 60.110 58.200 -0.044 0.000 1.031 412 S CB -0.288 62.891 63.200 -0.035 0.000 0.928 412 S HN 0.918 nan 8.310 nan 0.000 0.433 413 D N 1.349 121.708 120.400 -0.068 0.000 2.380 413 D HA 0.277 4.917 4.640 0.000 0.000 0.230 413 D C -2.161 174.083 176.300 -0.093 0.000 1.154 413 D CA -2.260 51.703 54.000 -0.062 0.000 0.859 413 D CB 1.242 42.009 40.800 -0.054 0.000 1.045 413 D HN -0.014 nan 8.370 nan 0.000 0.495 414 P HA -0.086 nan 4.420 nan 0.000 0.236 414 P C 0.651 177.939 177.300 -0.020 0.000 1.172 414 P CA 0.668 63.740 63.100 -0.047 0.000 0.759 414 P CB 0.236 31.961 31.700 0.042 0.000 0.843 415 Q N -1.784 117.992 119.800 -0.039 0.000 2.282 415 Q HA 0.206 4.546 4.340 0.000 0.000 0.206 415 Q C 0.657 176.612 176.000 -0.075 0.000 0.878 415 Q CA 0.422 56.210 55.803 -0.025 0.000 0.944 415 Q CB 0.362 29.097 28.738 -0.004 0.000 1.100 415 Q HN 0.080 nan 8.270 nan 0.000 0.509 416 S N -0.518 115.105 115.700 -0.127 0.000 2.855 416 S HA 0.289 4.759 4.470 0.000 0.000 0.249 416 S C 0.787 175.227 174.600 -0.265 0.000 1.033 416 S CA -0.065 58.044 58.200 -0.152 0.000 1.038 416 S CB 0.779 63.916 63.200 -0.104 0.000 0.960 416 S HN 0.314 nan 8.310 nan 0.000 0.548 417 A N 0.927 123.496 122.820 -0.420 0.000 2.208 417 A HA 0.429 4.749 4.320 0.000 0.000 0.209 417 A C 1.293 178.454 177.584 -0.705 0.000 1.161 417 A CA 0.281 51.879 52.037 -0.732 0.000 0.782 417 A CB -0.362 17.831 19.000 -1.345 0.000 0.816 417 A HN 0.478 nan 8.150 nan 0.000 0.477 418 G N -0.060 108.492 108.800 -0.413 0.000 2.378 418 G HA2 0.459 4.419 3.960 0.000 0.000 0.255 418 G HA3 0.459 4.419 3.960 0.000 0.000 0.255 418 G C -0.238 174.517 174.900 -0.241 0.000 1.270 418 G CA -0.303 44.648 45.100 -0.248 0.000 0.876 418 G HN 0.351 nan 8.290 nan 0.000 0.521 419 R N 0.857 121.224 120.500 -0.221 0.000 2.621 419 R HA 0.578 4.918 4.340 0.000 0.000 0.292 419 R C -0.561 175.756 176.300 0.029 0.000 0.969 419 R CA -0.555 55.434 56.100 -0.185 0.000 0.887 419 R CB 2.119 32.100 30.300 -0.532 0.000 1.180 419 R HN 0.468 nan 8.270 nan 0.000 0.450 420 I N 3.131 123.738 120.570 0.062 0.000 2.439 420 I HA 0.355 4.525 4.170 0.000 0.000 0.285 420 I C -0.918 175.277 176.117 0.129 0.000 1.021 420 I CA -0.942 60.428 61.300 0.117 0.000 1.091 420 I CB 1.976 40.023 38.000 0.078 0.000 1.242 420 I HN 0.194 nan 8.210 nan 0.000 0.439 421 V N 5.047 125.076 119.914 0.192 0.000 2.357 421 V HA 0.406 4.526 4.120 0.000 0.000 0.284 421 V C 0.280 176.444 176.094 0.118 0.000 1.018 421 V CA -0.565 61.812 62.300 0.128 0.000 0.841 421 V CB 1.463 33.362 31.823 0.126 0.000 0.991 421 V HN 0.831 nan 8.190 nan 0.000 0.437 422 S N 4.386 120.089 115.700 0.006 0.000 2.617 422 S HA 0.841 5.311 4.470 0.000 0.000 0.283 422 S C -0.953 173.591 174.600 -0.093 0.000 1.189 422 S CA -0.487 57.754 58.200 0.069 0.000 1.036 422 S CB 1.395 64.619 63.200 0.039 0.000 1.014 422 S HN 0.322 nan 8.310 nan 0.000 0.522 423 F N 0.345 120.327 119.950 0.053 0.000 2.593 423 F HA 0.550 5.077 4.527 0.000 0.000 0.320 423 F C -0.040 175.778 175.800 0.030 0.000 1.060 423 F CA -0.780 57.249 58.000 0.049 0.000 0.940 423 F CB 1.963 40.958 39.000 -0.008 0.000 1.268 423 F HN 0.657 nan 8.300 nan 0.000 0.475 424 D N 0.709 121.238 120.400 0.215 0.000 2.278 424 D HA 0.489 5.130 4.640 0.000 0.000 0.245 424 D C 0.587 176.958 176.300 0.118 0.000 1.052 424 D CA -0.389 53.676 54.000 0.107 0.000 0.834 424 D CB 2.080 42.904 40.800 0.040 0.000 1.194 424 D HN 0.586 nan 8.370 nan 0.000 0.481 425 A N 3.215 126.086 122.820 0.086 0.000 2.084 425 A HA -0.039 4.281 4.320 0.000 0.000 0.221 425 A C 1.731 179.358 177.584 0.071 0.000 1.161 425 A CA 1.987 54.073 52.037 0.081 0.000 0.653 425 A CB -0.482 18.556 19.000 0.063 0.000 0.802 425 A HN 0.600 nan 8.150 nan 0.000 0.457 426 A N -2.367 120.488 122.820 0.059 0.000 2.308 426 A HA 0.456 4.776 4.320 0.000 0.000 0.217 426 A C 1.646 179.266 177.584 0.061 0.000 1.216 426 A CA 1.035 53.100 52.037 0.047 0.000 0.864 426 A CB -0.594 18.421 19.000 0.024 0.000 0.902 426 A HN 1.854 nan 8.150 nan 0.000 0.499 427 G N -1.574 107.285 108.800 0.098 0.000 2.157 427 G HA2 -0.020 3.940 3.960 0.000 0.000 0.239 427 G HA3 -0.020 3.940 3.960 0.000 0.000 0.239 427 G C 0.685 175.699 174.900 0.191 0.000 0.982 427 G CA 0.151 45.340 45.100 0.149 0.000 0.650 427 G HN 1.322 nan 8.290 nan 0.000 0.527 428 G N -0.175 108.680 108.800 0.092 0.000 2.572 428 G HA2 0.566 4.526 3.960 0.000 0.000 0.261 428 G HA3 0.566 4.526 3.960 0.000 0.000 0.261 428 G C 0.266 175.153 174.900 -0.021 0.000 1.197 428 G CA 0.043 45.120 45.100 -0.039 0.000 0.870 428 G HN 1.218 nan 8.290 nan 0.000 0.548 429 W N 0.016 121.156 121.300 -0.267 0.000 3.372 429 W HA 0.510 5.170 4.660 0.000 0.000 0.315 429 W C -1.570 174.754 176.519 -0.325 0.000 1.223 429 W CA -1.194 55.842 57.345 -0.516 0.000 1.202 429 W CB 0.972 29.915 29.460 -0.862 0.000 1.367 429 W HN 0.295 nan 8.180 nan 0.000 0.531 430 N N 2.993 121.653 118.700 -0.067 0.000 2.461 430 N HA 0.348 5.088 4.740 0.000 0.000 0.284 430 N C -0.676 174.876 175.510 0.070 0.000 1.049 430 N CA -0.645 52.379 53.050 -0.043 0.000 0.889 430 N CB 2.552 40.971 38.487 -0.113 0.000 1.365 430 N HN 0.405 nan 8.380 nan 0.000 0.499 431 I N 2.219 122.901 120.570 0.186 0.000 2.671 431 I HA -0.078 4.093 4.170 0.000 0.000 0.285 431 I C 1.811 177.954 176.117 0.044 0.000 1.148 431 I CA 0.093 61.478 61.300 0.141 0.000 1.386 431 I CB 0.597 38.704 38.000 0.178 0.000 1.406 431 I HN 0.336 nan 8.210 nan 0.000 0.540 432 E N 5.517 125.726 120.200 0.016 0.000 2.077 432 E HA -0.205 4.145 4.350 0.000 0.000 0.193 432 E C 0.810 177.379 176.600 -0.052 0.000 0.989 432 E CA 0.837 57.214 56.400 -0.037 0.000 0.800 432 E CB -0.156 29.510 29.700 -0.056 0.000 0.746 432 E HN 0.791 nan 8.360 nan 0.000 0.452 433 E N 0.527 120.710 120.200 -0.029 0.000 2.106 433 E HA -0.296 4.054 4.350 0.000 0.000 0.175 433 E C 0.061 176.643 176.600 -0.030 0.000 1.448 433 E CA 1.041 57.428 56.400 -0.020 0.000 0.672 433 E CB -1.477 28.215 29.700 -0.013 0.000 1.057 433 E HN 0.414 nan 8.360 nan 0.000 0.321 434 E N -0.943 119.226 120.200 -0.053 0.000 2.614 434 E HA 0.172 4.522 4.350 0.000 0.000 0.192 434 E C 1.090 177.661 176.600 -0.049 0.000 0.930 434 E CA 0.389 56.749 56.400 -0.067 0.000 1.346 434 E CB 0.283 29.856 29.700 -0.212 0.000 1.252 434 E HN 0.619 nan 8.360 nan 0.000 0.647 435 G N 0.948 109.740 108.800 -0.014 0.000 2.336 435 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 435 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 435 G C -0.252 174.616 174.900 -0.053 0.000 1.053 435 G CA 0.739 45.861 45.100 0.036 0.000 0.625 435 G HN 0.285 nan 8.290 nan 0.000 0.511 436 Y N -0.519 119.573 120.300 -0.347 0.000 2.545 436 Y HA 0.913 5.463 4.550 0.000 0.000 0.348 436 Y C -0.484 175.350 175.900 -0.110 0.000 1.002 436 Y CA -1.793 56.164 58.100 -0.237 0.000 1.039 436 Y CB 1.520 39.772 38.460 -0.346 0.000 1.271 436 Y HN 0.419 nan 8.280 nan 0.000 0.467 437 Q N 1.574 121.376 119.800 0.003 0.000 2.522 437 Q HA 0.866 5.206 4.340 0.000 0.000 0.285 437 Q C -2.072 173.964 176.000 0.061 0.000 0.982 437 Q CA -0.291 55.496 55.803 -0.027 0.000 0.805 437 Q CB 2.480 31.197 28.738 -0.035 0.000 1.457 437 Q HN 1.291 nan 8.270 nan 0.000 0.394 438 A N 0.902 123.754 122.820 0.054 0.000 2.556 438 A HA 0.901 5.222 4.320 0.000 0.000 0.294 438 A C -1.373 176.252 177.584 0.068 0.000 1.091 438 A CA -0.068 52.016 52.037 0.078 0.000 0.704 438 A CB 1.527 20.582 19.000 0.092 0.000 1.300 438 A HN 1.230 nan 8.150 nan 0.000 0.406 439 V N -1.519 118.444 119.914 0.082 0.000 2.760 439 V HA 1.017 5.137 4.120 0.000 0.000 0.309 439 V C 0.105 176.247 176.094 0.079 0.000 1.077 439 V CA 0.081 62.428 62.300 0.079 0.000 0.910 439 V CB 0.813 32.694 31.823 0.096 0.000 1.008 439 V HN 2.779 nan 8.190 nan 0.000 0.424 440 G N 2.710 111.552 108.800 0.070 0.000 2.354 440 G HA2 0.254 4.215 3.960 0.000 0.000 0.582 440 G HA3 0.254 4.215 3.960 0.000 0.000 0.582 440 G C 0.408 175.351 174.900 0.071 0.000 1.316 440 G CA 0.246 45.389 45.100 0.072 0.000 0.995 440 G HN 2.015 nan 8.290 nan 0.000 0.573 441 S N -1.257 114.489 115.700 0.077 0.000 2.440 441 S HA 0.126 4.596 4.470 0.000 0.000 0.238 441 S C 1.976 176.666 174.600 0.149 0.000 1.010 441 S CA 2.080 60.335 58.200 0.091 0.000 0.972 441 S CB 0.033 63.283 63.200 0.084 0.000 0.774 441 S HN 2.071 nan 8.310 nan 0.000 0.501 442 G N 0.889 109.792 108.800 0.171 0.000 3.228 442 G HA2 0.237 4.197 3.960 0.000 0.000 0.245 442 G HA3 0.237 4.197 3.960 0.000 0.000 0.245 442 G C 1.228 176.259 174.900 0.218 0.000 1.051 442 G CA 0.341 45.628 45.100 0.312 0.000 0.809 442 G HN 0.597 nan 8.290 nan 0.000 0.531 443 S N 0.738 116.502 115.700 0.106 0.000 2.392 443 S HA -0.172 4.298 4.470 0.000 0.000 0.232 443 S C 2.189 176.800 174.600 0.018 0.000 1.041 443 S CA 0.820 59.061 58.200 0.069 0.000 1.026 443 S CB -0.370 62.857 63.200 0.046 0.000 0.845 443 S HN 0.146 nan 8.310 nan 0.000 0.465 444 L N 0.446 121.609 121.223 -0.099 0.000 2.012 444 L HA -0.036 4.304 4.340 0.000 0.000 0.210 444 L C 2.345 179.076 176.870 -0.231 0.000 1.073 444 L CA 2.000 56.692 54.840 -0.246 0.000 0.748 444 L CB -1.308 40.455 42.059 -0.494 0.000 0.891 444 L HN 0.320 nan 8.230 nan 0.000 0.431 445 F N -0.074 119.902 119.950 0.044 0.000 2.146 445 F HA -0.096 4.432 4.527 0.000 0.000 0.298 445 F C 2.601 178.436 175.800 0.059 0.000 1.096 445 F CA 1.030 59.057 58.000 0.046 0.000 1.275 445 F CB -1.313 37.709 39.000 0.036 0.000 1.008 445 F HN 0.124 nan 8.300 nan 0.000 0.480 446 A N 0.914 123.879 122.820 0.242 0.000 1.842 446 A HA -0.244 4.076 4.320 0.000 0.000 0.217 446 A C 2.324 179.999 177.584 0.153 0.000 1.206 446 A CA 2.023 54.165 52.037 0.175 0.000 0.630 446 A CB -0.900 18.192 19.000 0.153 0.000 0.839 446 A HN 0.261 nan 8.150 nan 0.000 0.447 447 K N -0.541 119.949 120.400 0.148 0.000 2.127 447 K HA -0.219 4.101 4.320 0.000 0.000 0.212 447 K C 2.405 179.129 176.600 0.207 0.000 1.050 447 K CA 1.775 58.186 56.287 0.208 0.000 0.929 447 K CB -0.485 32.085 32.500 0.117 0.000 0.715 447 K HN 0.455 nan 8.250 nan 0.000 0.457 448 S N 0.216 115.993 115.700 0.129 0.000 2.387 448 S HA -0.097 4.373 4.470 0.000 0.000 0.226 448 S C 2.109 176.764 174.600 0.092 0.000 1.026 448 S CA 1.420 59.685 58.200 0.107 0.000 0.972 448 S CB -0.102 63.144 63.200 0.077 0.000 0.814 448 S HN 0.411 nan 8.310 nan 0.000 0.477 449 S N 1.036 116.796 115.700 0.101 0.000 2.345 449 S HA -0.047 4.423 4.470 0.000 0.000 0.219 449 S C 2.001 176.612 174.600 0.018 0.000 1.031 449 S CA 1.422 59.668 58.200 0.076 0.000 0.984 449 S CB -0.494 62.771 63.200 0.108 0.000 0.874 449 S HN 0.598 nan 8.310 nan 0.000 0.451 450 M N 1.035 120.635 119.600 0.000 0.000 2.435 450 M HA -0.086 4.394 4.480 0.000 0.000 0.262 450 M C 1.995 178.021 176.300 -0.456 0.000 1.065 450 M CA 1.409 56.626 55.300 -0.140 0.000 1.076 450 M CB -0.147 32.424 32.600 -0.049 0.000 1.403 450 M HN 0.358 nan 8.290 nan 0.000 0.454 451 K N 0.099 120.341 120.400 -0.264 0.000 2.001 451 K HA -0.163 4.157 4.320 0.000 0.000 0.208 451 K C 1.805 178.332 176.600 -0.122 0.000 1.048 451 K CA 1.162 57.307 56.287 -0.236 0.000 0.932 451 K CB 0.104 32.650 32.500 0.078 0.000 0.715 451 K HN 0.204 nan 8.250 nan 0.000 0.437 452 K N 0.838 121.213 120.400 -0.042 0.000 2.025 452 K HA -0.080 4.240 4.320 0.000 0.000 0.207 452 K C 1.971 178.567 176.600 -0.007 0.000 1.049 452 K CA 1.112 57.396 56.287 -0.005 0.000 0.933 452 K CB -0.280 32.228 32.500 0.014 0.000 0.714 452 K HN 0.243 nan 8.250 nan 0.000 0.438 453 L N 0.502 121.716 121.223 -0.016 0.000 2.645 453 L HA -0.009 4.331 4.340 0.000 0.000 0.235 453 L C 1.832 178.723 176.870 0.035 0.000 1.150 453 L CA -0.033 54.809 54.840 0.003 0.000 0.911 453 L CB -0.385 41.679 42.059 0.009 0.000 1.077 453 L HN 0.031 nan 8.230 nan 0.000 0.438 454 Y N 1.050 121.252 120.300 -0.164 0.000 2.263 454 Y HA -0.212 4.338 4.550 0.000 0.000 0.292 454 Y C 2.791 178.652 175.900 -0.065 0.000 1.130 454 Y CA 0.883 58.887 58.100 -0.161 0.000 1.179 454 Y CB -0.228 38.060 38.460 -0.287 0.000 0.998 454 Y HN 0.320 nan 8.280 nan 0.000 0.532 455 S N -0.303 115.339 115.700 -0.097 0.000 2.400 455 S HA -0.305 4.165 4.470 0.000 0.000 0.232 455 S C 1.717 176.226 174.600 -0.152 0.000 1.025 455 S CA 1.537 59.646 58.200 -0.152 0.000 0.993 455 S CB -0.786 62.377 63.200 -0.062 0.000 0.808 455 S HN 0.644 nan 8.310 nan 0.000 0.478 456 Q N 0.696 120.438 119.800 -0.098 0.000 2.515 456 Q HA 0.081 4.421 4.340 0.000 0.000 0.215 456 Q C -0.150 175.795 176.000 -0.093 0.000 0.983 456 Q CA 0.448 56.206 55.803 -0.075 0.000 0.905 456 Q CB -0.351 28.363 28.738 -0.040 0.000 0.961 456 Q HN 0.417 nan 8.270 nan 0.000 0.503 457 V N 0.968 120.786 119.914 -0.162 0.000 2.427 457 V HA 0.004 4.124 4.120 0.000 0.000 0.268 457 V C 0.701 176.730 176.094 -0.108 0.000 1.046 457 V CA 0.596 62.819 62.300 -0.129 0.000 0.970 457 V CB 1.277 33.015 31.823 -0.141 0.000 1.001 457 V HN 0.242 nan 8.190 nan 0.000 0.476 458 T N 2.573 117.095 114.554 -0.053 0.000 3.028 458 T HA 0.182 4.532 4.350 0.000 0.000 0.250 458 T C 0.180 174.887 174.700 0.012 0.000 0.979 458 T CA 0.181 62.264 62.100 -0.029 0.000 1.004 458 T CB 0.370 69.215 68.868 -0.038 0.000 1.120 458 T HN 0.855 nan 8.240 nan 0.000 0.482 459 D N -0.737 119.642 120.400 -0.036 0.000 2.692 459 D HA 0.314 4.954 4.640 0.000 0.000 0.303 459 D C 1.174 177.215 176.300 -0.431 0.000 1.278 459 D CA -0.237 53.715 54.000 -0.080 0.000 0.852 459 D CB 0.828 41.596 40.800 -0.053 0.000 1.375 459 D HN 0.078 nan 8.370 nan 0.000 0.453 460 G N 0.422 108.792 108.800 -0.716 0.000 2.721 460 G HA2 -0.394 3.567 3.960 0.000 0.000 0.218 460 G HA3 -0.394 3.567 3.960 0.000 0.000 0.218 460 G C 1.024 175.641 174.900 -0.472 0.000 1.265 460 G CA 2.013 46.529 45.100 -0.974 0.000 0.796 460 G HN 0.684 nan 8.290 nan 0.000 0.620 461 D N -0.501 119.747 120.400 -0.253 0.000 2.203 461 D HA -0.148 4.492 4.640 0.000 0.000 0.199 461 D C 2.605 178.825 176.300 -0.132 0.000 0.997 461 D CA 1.671 55.580 54.000 -0.151 0.000 0.863 461 D CB -0.257 40.483 40.800 -0.101 0.000 0.928 461 D HN 0.259 nan 8.370 nan 0.000 0.458 462 S N -1.250 114.363 115.700 -0.146 0.000 2.343 462 S HA -0.097 4.373 4.470 0.000 0.000 0.219 462 S C 2.188 176.739 174.600 -0.081 0.000 1.033 462 S CA 1.819 59.959 58.200 -0.099 0.000 1.014 462 S CB -0.902 62.245 63.200 -0.089 0.000 0.915 462 S HN 0.409 nan 8.310 nan 0.000 0.435 463 G N 1.751 110.482 108.800 -0.115 0.000 2.459 463 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 463 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 463 G C 1.483 176.384 174.900 0.003 0.000 1.183 463 G CA 1.028 46.118 45.100 -0.016 0.000 0.776 463 G HN 0.537 nan 8.290 nan 0.000 0.552 464 L N 1.059 122.248 121.223 -0.056 0.000 2.137 464 L HA -0.189 4.151 4.340 0.000 0.000 0.213 464 L C 3.063 179.935 176.870 0.003 0.000 1.085 464 L CA 2.392 57.222 54.840 -0.016 0.000 0.760 464 L CB -0.193 41.837 42.059 -0.048 0.000 0.893 464 L HN 0.463 nan 8.230 nan 0.000 0.434 465 R N -1.335 119.158 120.500 -0.013 0.000 2.073 465 R HA -0.090 4.250 4.340 0.000 0.000 0.229 465 R C 1.859 178.170 176.300 0.018 0.000 1.120 465 R CA 1.653 57.750 56.100 -0.005 0.000 0.967 465 R CB -0.911 29.375 30.300 -0.024 0.000 0.862 465 R HN 0.238 nan 8.270 nan 0.000 0.436 466 V N 1.938 121.870 119.914 0.030 0.000 2.295 466 V HA -0.218 3.902 4.120 0.000 0.000 0.246 466 V C 2.788 178.924 176.094 0.071 0.000 1.049 466 V CA 1.879 64.209 62.300 0.051 0.000 1.024 466 V CB -0.943 30.924 31.823 0.074 0.000 0.648 466 V HN 0.590 nan 8.190 nan 0.000 0.447 467 A N 0.224 123.094 122.820 0.082 0.000 1.859 467 A HA -0.242 4.078 4.320 0.000 0.000 0.218 467 A C 2.402 180.043 177.584 0.096 0.000 1.209 467 A CA 2.632 54.726 52.037 0.096 0.000 0.639 467 A CB -1.086 17.972 19.000 0.097 0.000 0.835 467 A HN 0.322 nan 8.150 nan 0.000 0.450 468 V N 0.001 119.966 119.914 0.085 0.000 2.392 468 V HA -0.284 3.836 4.120 0.000 0.000 0.249 468 V C 2.517 178.690 176.094 0.131 0.000 1.059 468 V CA 2.430 64.793 62.300 0.104 0.000 1.051 468 V CB -0.747 31.126 31.823 0.083 0.000 0.658 468 V HN 0.729 nan 8.190 nan 0.000 0.455 469 E N -0.280 119.978 120.200 0.097 0.000 2.107 469 E HA -0.157 4.193 4.350 0.000 0.000 0.191 469 E C 2.301 178.992 176.600 0.152 0.000 0.982 469 E CA 1.074 57.535 56.400 0.102 0.000 0.809 469 E CB -0.145 29.577 29.700 0.037 0.000 0.756 469 E HN 0.591 nan 8.360 nan 0.000 0.459 470 A N 1.133 124.028 122.820 0.124 0.000 1.877 470 A HA -0.158 4.162 4.320 0.000 0.000 0.216 470 A C 2.169 179.841 177.584 0.148 0.000 1.186 470 A CA 1.024 53.141 52.037 0.132 0.000 0.620 470 A CB -0.730 18.339 19.000 0.114 0.000 0.822 470 A HN 0.259 nan 8.150 nan 0.000 0.443 471 L N -2.052 119.254 121.223 0.139 0.000 2.081 471 L HA -0.246 4.094 4.340 0.000 0.000 0.212 471 L C 2.597 179.536 176.870 0.115 0.000 1.080 471 L CA 1.941 56.853 54.840 0.120 0.000 0.754 471 L CB -0.705 41.421 42.059 0.111 0.000 0.893 471 L HN 0.600 nan 8.230 nan 0.000 0.433 472 Y N 1.008 121.336 120.300 0.047 0.000 2.181 472 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 472 Y C 2.403 178.312 175.900 0.016 0.000 1.146 472 Y CA 1.736 59.855 58.100 0.031 0.000 1.164 472 Y CB -0.152 38.329 38.460 0.035 0.000 0.982 472 Y HN 0.198 nan 8.280 nan 0.000 0.515 473 D N -0.109 120.432 120.400 0.235 0.000 2.178 473 D HA -0.144 4.496 4.640 0.000 0.000 0.202 473 D C 2.220 178.539 176.300 0.032 0.000 0.974 473 D CA 1.202 55.291 54.000 0.148 0.000 0.841 473 D CB -0.316 40.586 40.800 0.170 0.000 0.953 473 D HN 0.492 nan 8.370 nan 0.000 0.478 474 A N 1.447 124.305 122.820 0.062 0.000 1.858 474 A HA -0.086 4.234 4.320 0.000 0.000 0.216 474 A C 2.366 179.889 177.584 -0.103 0.000 1.190 474 A CA 2.234 54.307 52.037 0.061 0.000 0.617 474 A CB -0.809 18.261 19.000 0.117 0.000 0.827 474 A HN 0.228 nan 8.150 nan 0.000 0.443 475 A N -0.610 122.133 122.820 -0.128 0.000 2.024 475 A HA -0.192 4.128 4.320 0.000 0.000 0.220 475 A C 1.715 179.138 177.584 -0.269 0.000 1.164 475 A CA 2.098 54.018 52.037 -0.196 0.000 0.643 475 A CB -0.663 18.192 19.000 -0.241 0.000 0.806 475 A HN 0.489 nan 8.150 nan 0.000 0.451 476 D N -1.041 119.179 120.400 -0.299 0.000 2.312 476 D HA -0.038 4.602 4.640 0.000 0.000 0.211 476 D C 1.177 177.297 176.300 -0.301 0.000 0.964 476 D CA 1.107 54.941 54.000 -0.277 0.000 0.877 476 D CB 0.101 40.793 40.800 -0.180 0.000 0.924 476 D HN 0.519 nan 8.370 nan 0.000 0.515 477 D N -1.386 118.736 120.400 -0.463 0.000 2.318 477 D HA -0.035 4.605 4.640 0.000 0.000 0.294 477 D C -0.348 175.563 176.300 -0.647 0.000 1.091 477 D CA -0.052 53.512 54.000 -0.726 0.000 0.883 477 D CB 0.727 40.657 40.800 -1.450 0.000 1.545 477 D HN 0.055 nan 8.370 nan 0.000 0.513 478 D N 1.190 121.310 120.400 -0.468 0.000 2.428 478 D HA 0.034 4.674 4.640 0.000 0.000 0.221 478 D C 1.167 177.414 176.300 -0.089 0.000 1.123 478 D CA -0.093 53.830 54.000 -0.128 0.000 0.869 478 D CB 1.232 42.080 40.800 0.080 0.000 1.032 478 D HN -0.175 nan 8.370 nan 0.000 0.506 479 S N 2.773 118.431 115.700 -0.070 0.000 2.528 479 S HA -0.128 4.342 4.470 0.000 0.000 0.244 479 S C 1.414 175.993 174.600 -0.034 0.000 0.982 479 S CA 0.959 59.124 58.200 -0.058 0.000 0.953 479 S CB -0.144 63.030 63.200 -0.043 0.000 0.754 479 S HN 0.468 nan 8.310 nan 0.000 0.529 480 A N -0.550 122.264 122.820 -0.010 0.000 2.430 480 A HA 0.400 4.720 4.320 0.000 0.000 0.243 480 A C 1.806 179.392 177.584 0.004 0.000 1.254 480 A CA 0.358 52.397 52.037 0.002 0.000 0.914 480 A CB -0.211 18.802 19.000 0.022 0.000 0.998 480 A HN 0.497 nan 8.150 nan 0.000 0.515 481 T N -0.499 114.049 114.554 -0.010 0.000 2.988 481 T HA 0.412 4.762 4.350 0.000 0.000 0.240 481 T C 0.986 175.667 174.700 -0.031 0.000 1.014 481 T CA 1.161 63.257 62.100 -0.006 0.000 1.155 481 T CB -0.095 68.777 68.868 0.007 0.000 0.872 481 T HN 1.501 nan 8.240 nan 0.000 0.440 482 G N 1.125 109.886 108.800 -0.065 0.000 3.445 482 G HA2 0.170 4.130 3.960 0.000 0.000 0.680 482 G HA3 0.170 4.130 3.960 0.000 0.000 0.680 482 G C 0.158 175.001 174.900 -0.095 0.000 0.972 482 G CA -0.426 44.625 45.100 -0.082 0.000 0.798 482 G HN 0.629 nan 8.290 nan 0.000 0.461 483 G N 2.447 111.160 108.800 -0.145 0.000 2.494 483 G HA2 0.808 4.768 3.960 0.000 0.000 0.270 483 G HA3 0.808 4.768 3.960 0.000 0.000 0.270 483 G C -2.085 172.746 174.900 -0.115 0.000 1.423 483 G CA -0.589 44.416 45.100 -0.158 0.000 1.055 483 G HN 0.706 nan 8.290 nan 0.000 0.536 484 P HA 0.231 nan 4.420 nan 0.000 0.281 484 P C -1.136 175.987 177.300 -0.294 0.000 1.252 484 P CA -0.332 62.658 63.100 -0.182 0.000 0.778 484 P CB 1.261 33.005 31.700 0.073 0.000 0.895 485 D N 3.078 123.193 120.400 -0.475 0.000 2.456 485 D HA 0.127 4.767 4.640 0.000 0.000 0.219 485 D C 1.079 177.144 176.300 -0.391 0.000 1.126 485 D CA -0.155 53.645 54.000 -0.334 0.000 0.890 485 D CB 0.430 41.081 40.800 -0.248 0.000 1.025 485 D HN 0.198 nan 8.370 nan 0.000 0.511 486 L N 2.648 123.752 121.223 -0.199 0.000 2.044 486 L HA -0.117 4.223 4.340 0.000 0.000 0.205 486 L C 2.418 179.270 176.870 -0.031 0.000 1.075 486 L CA 0.522 55.331 54.840 -0.052 0.000 0.747 486 L CB -0.426 41.666 42.059 0.055 0.000 0.903 486 L HN 0.262 nan 8.230 nan 0.000 0.435 487 V N -0.127 119.763 119.914 -0.039 0.000 2.546 487 V HA -0.295 3.825 4.120 0.000 0.000 0.254 487 V C 2.444 178.521 176.094 -0.029 0.000 1.076 487 V CA 1.863 64.149 62.300 -0.024 0.000 1.087 487 V CB -0.719 31.088 31.823 -0.027 0.000 0.674 487 V HN 0.432 nan 8.190 nan 0.000 0.470 488 R N -1.141 119.323 120.500 -0.060 0.000 2.394 488 R HA 0.284 4.624 4.340 0.000 0.000 0.220 488 R C 1.368 177.642 176.300 -0.043 0.000 0.887 488 R CA 0.646 56.714 56.100 -0.052 0.000 1.034 488 R CB 0.873 31.129 30.300 -0.073 0.000 1.179 488 R HN 0.523 nan 8.270 nan 0.000 0.561 489 G N 2.228 110.987 108.800 -0.069 0.000 2.298 489 G HA2 -0.203 3.757 3.960 0.000 0.000 0.287 489 G HA3 -0.203 3.757 3.960 0.000 0.000 0.287 489 G C -0.176 174.706 174.900 -0.031 0.000 1.075 489 G CA 0.160 45.282 45.100 0.038 0.000 0.960 489 G HN 0.177 nan 8.290 nan 0.000 0.502 490 I N -0.510 119.835 120.570 -0.376 0.000 2.378 490 I HA 0.713 4.883 4.170 0.000 0.000 0.291 490 I C -0.106 175.650 176.117 -0.602 0.000 0.992 490 I CA -0.756 60.379 61.300 -0.275 0.000 1.154 490 I CB 1.211 39.101 38.000 -0.183 0.000 1.315 490 I HN -0.000 nan 8.210 nan 0.000 0.448 491 F N 4.878 124.833 119.950 0.008 0.000 2.599 491 F HA 0.522 5.049 4.527 0.000 0.000 0.311 491 F C -2.251 173.556 175.800 0.012 0.000 1.076 491 F CA -2.264 55.746 58.000 0.016 0.000 0.937 491 F CB 1.592 40.603 39.000 0.018 0.000 1.282 491 F HN 0.227 nan 8.300 nan 0.000 0.460 492 P HA 0.050 nan 4.420 nan 0.000 0.265 492 P C -0.266 177.095 177.300 0.103 0.000 1.187 492 P CA -0.025 63.144 63.100 0.116 0.000 0.766 492 P CB 0.296 32.068 31.700 0.120 0.000 0.820 493 T N -0.390 114.198 114.554 0.057 0.000 2.918 493 T HA 0.749 5.099 4.350 0.000 0.000 0.283 493 T C -0.277 174.446 174.700 0.037 0.000 1.001 493 T CA -0.619 61.502 62.100 0.035 0.000 1.041 493 T CB 1.206 70.070 68.868 -0.007 0.000 1.028 493 T HN 0.496 nan 8.240 nan 0.000 0.511 494 A N 0.837 123.676 122.820 0.032 0.000 2.594 494 A HA 0.776 5.096 4.320 0.000 0.000 0.291 494 A C -1.257 176.352 177.584 0.042 0.000 1.105 494 A CA -0.814 51.249 52.037 0.044 0.000 0.694 494 A CB 1.780 20.810 19.000 0.050 0.000 1.291 494 A HN 0.964 nan 8.150 nan 0.000 0.410 495 V N 1.124 121.075 119.914 0.063 0.000 2.888 495 V HA 0.527 4.647 4.120 0.000 0.000 0.309 495 V C -0.945 175.210 176.094 0.102 0.000 1.114 495 V CA -0.276 62.067 62.300 0.071 0.000 0.940 495 V CB 1.943 33.810 31.823 0.074 0.000 1.021 495 V HN 0.764 nan 8.190 nan 0.000 0.426 496 I N 4.940 125.571 120.570 0.102 0.000 2.509 496 I HA 0.587 4.757 4.170 0.000 0.000 0.293 496 I C -1.036 175.170 176.117 0.148 0.000 1.020 496 I CA -0.640 60.750 61.300 0.151 0.000 1.088 496 I CB 2.105 40.181 38.000 0.127 0.000 1.267 496 I HN 0.440 nan 8.210 nan 0.000 0.430 497 I N 4.717 125.403 120.570 0.192 0.000 2.499 497 I HA 0.415 4.585 4.170 0.000 0.000 0.288 497 I C -1.270 174.911 176.117 0.106 0.000 1.048 497 I CA -0.558 60.834 61.300 0.154 0.000 1.062 497 I CB 1.796 39.921 38.000 0.209 0.000 1.238 497 I HN 0.527 nan 8.210 nan 0.000 0.426 498 D N 4.377 124.742 120.400 -0.060 0.000 2.781 498 D HA 0.508 5.148 4.640 0.000 0.000 0.295 498 D C 0.836 176.611 176.300 -0.875 0.000 1.143 498 D CA -0.639 53.160 54.000 -0.335 0.000 1.076 498 D CB 0.960 41.718 40.800 -0.071 0.000 1.444 498 D HN 0.384 nan 8.370 nan 0.000 0.567 499 A N -0.489 121.722 122.820 -1.014 0.000 2.084 499 A HA -0.185 4.135 4.320 0.000 0.000 0.221 499 A C 1.307 178.748 177.584 -0.237 0.000 1.161 499 A CA 1.821 53.370 52.037 -0.814 0.000 0.653 499 A CB -0.794 18.028 19.000 -0.297 0.000 0.802 499 A HN 0.522 nan 8.150 nan 0.000 0.457 500 D N -1.362 118.961 120.400 -0.128 0.000 2.289 500 D HA 0.339 4.979 4.640 0.000 0.000 0.207 500 D C 1.194 177.510 176.300 0.027 0.000 0.966 500 D CA 1.442 55.438 54.000 -0.007 0.000 0.868 500 D CB 0.347 41.132 40.800 -0.024 0.000 0.943 500 D HN 0.610 nan 8.370 nan 0.000 0.514 501 G N -0.381 108.447 108.800 0.046 0.000 2.325 501 G HA2 0.344 4.304 3.960 0.000 0.000 0.285 501 G HA3 0.344 4.304 3.960 0.000 0.000 0.285 501 G C -1.538 173.334 174.900 -0.048 0.000 1.303 501 G CA -0.310 44.713 45.100 -0.128 0.000 0.970 501 G HN 0.294 nan 8.290 nan 0.000 0.490 502 A N -0.902 121.860 122.820 -0.097 0.000 2.304 502 A HA 0.864 5.184 4.320 0.000 0.000 0.323 502 A C -0.390 177.185 177.584 -0.016 0.000 1.195 502 A CA -0.441 51.591 52.037 -0.009 0.000 0.826 502 A CB 1.649 20.654 19.000 0.009 0.000 1.184 502 A HN 1.805 nan 8.150 nan 0.000 0.496 503 V N 2.490 122.413 119.914 0.014 0.000 2.841 503 V HA 0.269 4.389 4.120 0.000 0.000 0.310 503 V C -0.821 175.285 176.094 0.020 0.000 1.090 503 V CA -0.976 61.329 62.300 0.008 0.000 0.930 503 V CB 2.206 34.032 31.823 0.005 0.000 1.014 503 V HN 0.931 nan 8.190 nan 0.000 0.425 504 D N 2.544 122.951 120.400 0.012 0.000 2.371 504 D HA 0.164 4.804 4.640 0.000 0.000 0.256 504 D C -0.089 176.217 176.300 0.009 0.000 1.193 504 D CA 0.159 54.167 54.000 0.013 0.000 0.881 504 D CB 1.933 42.737 40.800 0.006 0.000 1.143 504 D HN 0.235 nan 8.370 nan 0.000 0.473 505 V N 5.619 125.541 119.914 0.013 0.000 2.485 505 V HA 0.056 4.176 4.120 0.000 0.000 0.287 505 V C -1.768 174.324 176.094 -0.003 0.000 1.022 505 V CA -1.103 61.200 62.300 0.005 0.000 1.067 505 V CB 0.445 32.273 31.823 0.009 0.000 0.967 505 V HN 0.395 nan 8.190 nan 0.000 0.479 506 P HA 0.122 nan 4.420 nan 0.000 0.271 506 P C 0.837 178.117 177.300 -0.032 0.000 1.218 506 P CA -0.346 62.743 63.100 -0.019 0.000 0.780 506 P CB 0.502 32.187 31.700 -0.024 0.000 0.901 507 E N 0.482 120.665 120.200 -0.029 0.000 2.204 507 E HA -0.160 4.190 4.350 0.000 0.000 0.195 507 E C 1.175 177.689 176.600 -0.144 0.000 0.990 507 E CA 1.196 57.565 56.400 -0.052 0.000 0.821 507 E CB -0.680 29.022 29.700 0.002 0.000 0.750 507 E HN 0.295 nan 8.360 nan 0.000 0.477 508 S N 1.729 117.361 115.700 -0.113 0.000 2.369 508 S HA -0.286 4.184 4.470 0.000 0.000 0.225 508 S C 2.008 176.518 174.600 -0.149 0.000 1.043 508 S CA 1.707 59.828 58.200 -0.132 0.000 1.074 508 S CB -0.466 62.685 63.200 -0.080 0.000 0.962 508 S HN 0.280 nan 8.310 nan 0.000 0.433 509 R N 0.820 121.257 120.500 -0.105 0.000 2.120 509 R HA 0.023 4.363 4.340 0.000 0.000 0.234 509 R C 2.163 178.398 176.300 -0.110 0.000 1.123 509 R CA 1.172 57.217 56.100 -0.093 0.000 0.975 509 R CB -0.366 29.896 30.300 -0.063 0.000 0.866 509 R HN 0.466 nan 8.270 nan 0.000 0.446 510 I N -0.077 120.419 120.570 -0.123 0.000 2.193 510 I HA -0.177 3.993 4.170 0.000 0.000 0.240 510 I C 2.480 178.449 176.117 -0.246 0.000 1.084 510 I CA 1.158 62.390 61.300 -0.114 0.000 1.365 510 I CB -0.399 37.573 38.000 -0.046 0.000 1.064 510 I HN 0.230 nan 8.210 nan 0.000 0.410 511 A N 0.191 122.689 122.820 -0.536 0.000 1.940 511 A HA -0.265 4.055 4.320 0.000 0.000 0.219 511 A C 2.303 179.594 177.584 -0.490 0.000 1.176 511 A CA 1.901 53.280 52.037 -1.097 0.000 0.631 511 A CB -0.649 17.555 19.000 -1.326 0.000 0.814 511 A HN 0.487 nan 8.150 nan 0.000 0.446 512 E N -0.319 119.706 120.200 -0.291 0.000 2.007 512 E HA -0.177 4.173 4.350 0.000 0.000 0.194 512 E C 1.999 178.535 176.600 -0.107 0.000 0.999 512 E CA 1.171 57.476 56.400 -0.158 0.000 0.811 512 E CB -0.267 29.360 29.700 -0.121 0.000 0.762 512 E HN 0.564 nan 8.360 nan 0.000 0.450 513 L N 0.524 121.690 121.223 -0.095 0.000 2.089 513 L HA -0.298 4.042 4.340 0.000 0.000 0.213 513 L C 2.548 179.399 176.870 -0.033 0.000 1.079 513 L CA 1.437 56.242 54.840 -0.057 0.000 0.758 513 L CB -0.380 41.653 42.059 -0.044 0.000 0.891 513 L HN 0.265 nan 8.230 nan 0.000 0.433 514 A N -0.349 122.467 122.820 -0.008 0.000 1.865 514 A HA -0.246 4.074 4.320 0.000 0.000 0.217 514 A C 2.325 179.941 177.584 0.054 0.000 1.191 514 A CA 1.762 53.852 52.037 0.088 0.000 0.623 514 A CB -0.538 18.628 19.000 0.276 0.000 0.826 514 A HN 0.358 nan 8.150 nan 0.000 0.444 515 R N -0.686 119.837 120.500 0.038 0.000 2.096 515 R HA -0.088 4.252 4.340 0.000 0.000 0.235 515 R C 2.489 178.778 176.300 -0.018 0.000 1.127 515 R CA 1.054 57.172 56.100 0.031 0.000 0.968 515 R CB -0.479 29.832 30.300 0.019 0.000 0.861 515 R HN 0.546 nan 8.270 nan 0.000 0.440 516 A N 1.804 124.601 122.820 -0.039 0.000 1.873 516 A HA -0.197 4.123 4.320 0.000 0.000 0.218 516 A C 2.059 179.591 177.584 -0.086 0.000 1.193 516 A CA 1.469 53.474 52.037 -0.054 0.000 0.629 516 A CB -0.501 18.466 19.000 -0.053 0.000 0.826 516 A HN 0.112 nan 8.150 nan 0.000 0.447 517 I N 0.158 120.654 120.570 -0.123 0.000 2.118 517 I HA -0.279 3.891 4.170 0.000 0.000 0.241 517 I C 2.493 178.427 176.117 -0.305 0.000 1.070 517 I CA 1.635 62.792 61.300 -0.238 0.000 1.327 517 I CB -1.553 36.239 38.000 -0.348 0.000 1.034 517 I HN 0.339 nan 8.210 nan 0.000 0.405 518 I N 0.770 121.198 120.570 -0.236 0.000 2.179 518 I HA -0.272 3.898 4.170 0.000 0.000 0.242 518 I C 2.560 178.632 176.117 -0.074 0.000 1.088 518 I CA 1.416 62.630 61.300 -0.143 0.000 1.357 518 I CB -0.518 37.499 38.000 0.028 0.000 1.051 518 I HN 0.259 nan 8.210 nan 0.000 0.409 519 E N 0.930 121.099 120.200 -0.053 0.000 2.031 519 E HA -0.218 4.132 4.350 0.000 0.000 0.193 519 E C 2.366 178.939 176.600 -0.044 0.000 0.994 519 E CA 1.965 58.345 56.400 -0.034 0.000 0.800 519 E CB -0.187 29.497 29.700 -0.026 0.000 0.752 519 E HN 0.572 nan 8.360 nan 0.000 0.447 520 S N 1.039 116.701 115.700 -0.064 0.000 2.370 520 S HA -0.178 4.292 4.470 0.000 0.000 0.226 520 S C 1.971 176.536 174.600 -0.058 0.000 1.033 520 S CA 0.957 59.122 58.200 -0.059 0.000 1.011 520 S CB -0.290 62.869 63.200 -0.068 0.000 0.852 520 S HN 0.138 nan 8.310 nan 0.000 0.457 521 R N 0.940 121.388 120.500 -0.088 0.000 2.148 521 R HA 0.197 4.537 4.340 0.000 0.000 0.223 521 R C 1.593 177.880 176.300 -0.021 0.000 1.088 521 R CA 0.579 56.642 56.100 -0.063 0.000 0.985 521 R CB -0.295 29.941 30.300 -0.106 0.000 0.880 521 R HN 0.425 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.688 115.700 -0.021 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517