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_J DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.744 174.700 0.073 0.000 1.109 301 T CA 0.000 62.135 62.100 0.059 0.000 1.349 301 T CB 0.000 68.905 68.868 0.062 0.000 0.612 302 T N 2.644 117.242 114.554 0.074 0.000 3.237 302 T HA 0.558 4.908 4.350 0.000 0.000 0.319 302 T C -1.076 173.675 174.700 0.085 0.000 1.037 302 T CA -0.647 61.505 62.100 0.086 0.000 1.048 302 T CB 0.686 69.612 68.868 0.097 0.000 1.081 302 T HN 0.434 nan 8.240 nan 0.000 0.455 303 I N 2.964 123.589 120.570 0.090 0.000 2.530 303 I HA 0.713 4.883 4.170 0.000 0.000 0.297 303 I C -0.281 175.897 176.117 0.102 0.000 1.011 303 I CA -1.149 60.208 61.300 0.095 0.000 1.107 303 I CB 1.694 39.755 38.000 0.100 0.000 1.285 303 I HN 0.346 nan 8.210 nan 0.000 0.436 304 V N 4.236 124.214 119.914 0.107 0.000 2.841 304 V HA 0.883 5.003 4.120 0.000 0.000 0.310 304 V C -0.754 175.414 176.094 0.123 0.000 1.090 304 V CA -0.408 61.961 62.300 0.116 0.000 0.930 304 V CB 2.179 34.072 31.823 0.117 0.000 1.014 304 V HN 0.955 nan 8.190 nan 0.000 0.425 305 A N 6.203 129.101 122.820 0.130 0.000 2.393 305 A HA 0.925 5.245 4.320 0.000 0.000 0.306 305 A C -1.588 176.086 177.584 0.150 0.000 1.050 305 A CA -0.510 51.610 52.037 0.138 0.000 0.724 305 A CB 1.458 20.537 19.000 0.131 0.000 1.248 305 A HN 0.771 nan 8.150 nan 0.000 0.424 306 L N 1.276 122.606 121.223 0.179 0.000 2.362 306 L HA 0.577 4.917 4.340 0.000 0.000 0.271 306 L C -0.103 176.914 176.870 0.244 0.000 1.002 306 L CA -0.673 54.300 54.840 0.222 0.000 0.818 306 L CB 2.435 44.657 42.059 0.273 0.000 1.298 306 L HN 0.780 nan 8.230 nan 0.000 0.420 307 K N 2.367 122.917 120.400 0.249 0.000 2.235 307 K HA 0.477 4.797 4.320 0.000 0.000 0.266 307 K C -1.438 175.344 176.600 0.304 0.000 0.980 307 K CA -0.456 55.940 56.287 0.182 0.000 0.849 307 K CB 0.995 33.564 32.500 0.115 0.000 1.098 307 K HN 0.433 nan 8.250 nan 0.000 0.445 308 Y N 2.223 122.621 120.300 0.163 0.000 2.633 308 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 308 Y C -2.095 173.857 175.900 0.086 0.000 1.045 308 Y CA -2.678 55.492 58.100 0.116 0.000 1.098 308 Y CB 0.633 39.148 38.460 0.092 0.000 1.296 308 Y HN 0.419 nan 8.280 nan 0.000 0.494 309 P HA -0.203 nan 4.420 nan 0.000 0.215 309 P C 1.508 178.820 177.300 0.020 0.000 1.163 309 P CA 2.899 66.053 63.100 0.090 0.000 0.894 309 P CB -0.386 31.398 31.700 0.140 0.000 0.791 310 G N -1.072 107.810 108.800 0.136 0.000 2.421 310 G HA2 0.111 4.071 3.960 0.000 0.000 0.216 310 G HA3 0.111 4.071 3.960 0.000 0.000 0.216 310 G C 1.001 175.838 174.900 -0.106 0.000 1.171 310 G CA 1.337 46.511 45.100 0.123 0.000 0.775 310 G HN 0.633 nan 8.290 nan 0.000 0.543 311 G N -1.570 106.698 108.800 -0.886 0.000 2.818 311 G HA2 0.492 4.452 3.960 0.000 0.000 0.109 311 G HA3 0.492 4.452 3.960 0.000 0.000 0.109 311 G C -1.283 173.210 174.900 -0.678 0.000 1.206 311 G CA 0.434 45.269 45.100 -0.443 0.000 1.243 311 G HN 1.066 nan 8.290 nan 0.000 0.609 312 V N -1.877 117.926 119.914 -0.185 0.000 3.007 312 V HA 0.882 5.003 4.120 0.000 0.000 0.311 312 V C -0.911 175.356 176.094 0.288 0.000 1.120 312 V CA -1.008 61.329 62.300 0.061 0.000 0.980 312 V CB 1.365 33.238 31.823 0.082 0.000 1.033 312 V HN 1.274 nan 8.190 nan 0.000 0.429 313 V N 5.021 125.122 119.914 0.312 0.000 2.604 313 V HA 0.802 4.922 4.120 0.000 0.000 0.305 313 V C -0.535 175.669 176.094 0.184 0.000 1.043 313 V CA -0.535 61.914 62.300 0.249 0.000 0.888 313 V CB 1.761 33.725 31.823 0.234 0.000 0.995 313 V HN 1.177 nan 8.190 nan 0.000 0.429 314 M N 6.763 126.454 119.600 0.151 0.000 2.395 314 M HA 0.907 5.387 4.480 0.000 0.000 0.307 314 M C -1.026 175.339 176.300 0.108 0.000 1.091 314 M CA -0.301 55.078 55.300 0.132 0.000 0.919 314 M CB 1.890 34.572 32.600 0.136 0.000 1.662 314 M HN 0.884 nan 8.290 nan 0.000 0.440 315 A N 2.997 125.879 122.820 0.102 0.000 2.455 315 A HA 0.914 5.234 4.320 0.000 0.000 0.300 315 A C -0.891 176.744 177.584 0.084 0.000 1.040 315 A CA -0.402 51.687 52.037 0.086 0.000 0.697 315 A CB 1.732 20.784 19.000 0.087 0.000 1.265 315 A HN 1.028 nan 8.150 nan 0.000 0.407 316 G N 1.138 109.979 108.800 0.069 0.000 2.659 316 G HA2 0.583 4.543 3.960 0.000 0.000 0.296 316 G HA3 0.583 4.543 3.960 0.000 0.000 0.296 316 G C -0.708 174.225 174.900 0.055 0.000 1.369 316 G CA -0.226 44.914 45.100 0.066 0.000 0.937 316 G HN 0.905 nan 8.290 nan 0.000 0.485 317 D N -0.343 120.090 120.400 0.054 0.000 2.314 317 D HA 0.077 4.717 4.640 0.000 0.000 0.252 317 D C 0.125 176.441 176.300 0.026 0.000 1.295 317 D CA -0.262 53.762 54.000 0.041 0.000 0.995 317 D CB 0.945 41.764 40.800 0.032 0.000 1.125 317 D HN 0.453 nan 8.370 nan 0.000 0.537 318 R N -0.878 119.629 120.500 0.012 0.000 2.572 318 R HA 0.212 4.552 4.340 0.000 0.000 0.370 318 R C 0.426 176.725 176.300 -0.001 0.000 1.005 318 R CA -0.655 55.447 56.100 0.003 0.000 1.146 318 R CB -0.122 30.176 30.300 -0.005 0.000 1.390 318 R HN 0.252 nan 8.270 nan 0.000 0.553 319 R N 1.911 122.410 120.500 -0.000 0.000 2.543 319 R HA 0.174 4.514 4.340 0.000 0.000 0.277 319 R C -0.540 175.765 176.300 0.008 0.000 1.074 319 R CA 0.288 56.386 56.100 -0.003 0.000 1.076 319 R CB 0.823 31.119 30.300 -0.007 0.000 0.993 319 R HN 0.110 nan 8.270 nan 0.000 0.459 320 S N 2.084 117.788 115.700 0.006 0.000 2.672 320 S HA 0.394 4.864 4.470 0.000 0.000 0.291 320 S C -1.039 173.565 174.600 0.007 0.000 1.145 320 S CA -0.578 57.629 58.200 0.012 0.000 1.013 320 S CB 1.596 64.804 63.200 0.014 0.000 1.017 320 S HN 0.660 nan 8.310 nan 0.000 0.487 321 T N 2.344 116.904 114.554 0.010 0.000 2.924 321 T HA 0.601 4.951 4.350 0.000 0.000 0.291 321 T C -1.486 173.219 174.700 0.008 0.000 1.045 321 T CA -0.402 61.702 62.100 0.006 0.000 1.015 321 T CB 1.815 70.687 68.868 0.006 0.000 1.103 321 T HN 0.755 nan 8.240 nan 0.000 0.496 322 Q N 2.335 122.138 119.800 0.005 0.000 2.650 322 Q HA 0.486 4.826 4.340 0.000 0.000 0.239 322 Q C 0.184 176.186 176.000 0.004 0.000 0.893 322 Q CA 0.124 55.930 55.803 0.005 0.000 0.755 322 Q CB 0.392 29.132 28.738 0.003 0.000 1.349 322 Q HN 1.312 nan 8.270 nan 0.000 0.461 323 G N 4.015 112.818 108.800 0.006 0.000 2.498 323 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 323 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 323 G C -0.191 174.712 174.900 0.004 0.000 1.170 323 G CA 0.041 45.144 45.100 0.005 0.000 0.944 323 G HN 0.881 nan 8.290 nan 0.000 0.567 324 N N -0.257 118.444 118.700 0.002 0.000 2.671 324 N HA 0.513 5.253 4.740 0.000 0.000 0.303 324 N C 0.158 175.666 175.510 -0.004 0.000 1.351 324 N CA -0.179 52.871 53.050 -0.001 0.000 0.991 324 N CB 0.541 39.027 38.487 -0.001 0.000 1.307 324 N HN 0.555 nan 8.380 nan 0.000 0.512 325 M N 1.809 121.407 119.600 -0.003 0.000 2.106 325 M HA 0.354 4.835 4.480 0.000 0.000 0.288 325 M C -1.403 174.893 176.300 -0.005 0.000 0.941 325 M CA -0.754 54.543 55.300 -0.005 0.000 0.934 325 M CB 1.699 34.297 32.600 -0.003 0.000 1.551 325 M HN 0.125 nan 8.290 nan 0.000 0.437 326 I N 3.582 124.146 120.570 -0.009 0.000 2.587 326 I HA -0.024 4.146 4.170 0.000 0.000 0.284 326 I C 0.965 177.077 176.117 -0.008 0.000 1.134 326 I CA 0.699 61.993 61.300 -0.010 0.000 1.410 326 I CB 0.923 38.913 38.000 -0.017 0.000 1.392 326 I HN 0.755 nan 8.210 nan 0.000 0.545 327 S N 2.941 118.638 115.700 -0.005 0.000 2.780 327 S HA 0.532 5.002 4.470 0.000 0.000 0.248 327 S C 0.263 174.861 174.600 -0.002 0.000 1.036 327 S CA -0.148 58.050 58.200 -0.003 0.000 1.061 327 S CB 0.531 63.731 63.200 -0.000 0.000 1.037 327 S HN 0.806 nan 8.310 nan 0.000 0.584 328 G N 1.358 110.156 108.800 -0.004 0.000 2.755 328 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 328 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 328 G C -0.365 174.529 174.900 -0.011 0.000 1.441 328 G CA -1.047 44.051 45.100 -0.004 0.000 0.964 328 G HN 0.188 nan 8.290 nan 0.000 0.540 329 R N 0.150 120.642 120.500 -0.015 0.000 2.541 329 R HA 0.266 4.606 4.340 0.000 0.000 0.332 329 R C -0.418 175.866 176.300 -0.027 0.000 0.951 329 R CA -0.021 56.063 56.100 -0.026 0.000 1.136 329 R CB 0.972 31.251 30.300 -0.035 0.000 1.449 329 R HN 0.450 nan 8.270 nan 0.000 0.531 330 D N 0.258 120.649 120.400 -0.015 0.000 2.914 330 D HA 0.068 4.708 4.640 0.000 0.000 0.349 330 D C -0.274 176.022 176.300 -0.007 0.000 1.540 330 D CA -0.395 53.597 54.000 -0.012 0.000 0.778 330 D CB -0.045 40.749 40.800 -0.010 0.000 1.213 330 D HN -0.146 nan 8.370 nan 0.000 0.451 331 V N 1.084 120.995 119.914 -0.004 0.000 2.637 331 V HA 0.187 4.307 4.120 0.000 0.000 0.296 331 V C 0.990 177.069 176.094 -0.025 0.000 1.046 331 V CA -0.205 62.094 62.300 -0.001 0.000 1.066 331 V CB 0.679 32.512 31.823 0.016 0.000 0.968 331 V HN 0.118 nan 8.190 nan 0.000 0.483 332 R N 4.259 124.723 120.500 -0.060 0.000 2.296 332 R HA 0.273 4.613 4.340 0.000 0.000 0.327 332 R C 0.468 176.620 176.300 -0.246 0.000 1.137 332 R CA -0.314 55.690 56.100 -0.159 0.000 1.020 332 R CB 0.576 30.741 30.300 -0.224 0.000 1.110 332 R HN 0.646 nan 8.270 nan 0.000 0.499 333 K N 0.824 121.146 120.400 -0.130 0.000 2.393 333 K HA 0.101 4.421 4.320 0.000 0.000 0.193 333 K C 0.231 176.809 176.600 -0.037 0.000 1.026 333 K CA 0.389 56.658 56.287 -0.029 0.000 1.064 333 K CB 0.732 33.258 32.500 0.045 0.000 0.833 333 K HN 0.174 nan 8.250 nan 0.000 0.521 334 V N 1.685 121.494 119.914 -0.176 0.000 2.448 334 V HA 0.300 4.420 4.120 0.000 0.000 0.295 334 V C -1.038 174.934 176.094 -0.203 0.000 1.025 334 V CA -0.912 61.351 62.300 -0.062 0.000 0.859 334 V CB 0.735 32.565 31.823 0.012 0.000 0.988 334 V HN 0.024 nan 8.190 nan 0.000 0.431 335 Y N 3.537 123.882 120.300 0.075 0.000 2.485 335 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 335 Y C 0.239 176.180 175.900 0.067 0.000 0.998 335 Y CA -0.904 57.236 58.100 0.068 0.000 1.059 335 Y CB 1.979 40.484 38.460 0.075 0.000 1.234 335 Y HN 0.446 nan 8.280 nan 0.000 0.461 336 I N 3.150 123.843 120.570 0.204 0.000 2.281 336 I HA 0.063 4.233 4.170 0.000 0.000 0.293 336 I C 0.550 176.734 176.117 0.110 0.000 1.085 336 I CA 0.106 61.483 61.300 0.128 0.000 1.257 336 I CB 0.805 38.845 38.000 0.067 0.000 1.430 336 I HN 0.850 nan 8.210 nan 0.000 0.489 337 T N 3.352 117.965 114.554 0.099 0.000 2.737 337 T HA -0.076 4.274 4.350 0.000 0.000 0.265 337 T C 0.414 175.080 174.700 -0.056 0.000 1.038 337 T CA 1.006 63.110 62.100 0.006 0.000 1.144 337 T CB -0.176 68.672 68.868 -0.034 0.000 0.866 337 T HN 0.766 nan 8.240 nan 0.000 0.434 338 D N -0.545 119.841 120.400 -0.023 0.000 2.895 338 D HA 0.177 4.817 4.640 0.000 0.000 0.320 338 D C 0.097 176.375 176.300 -0.036 0.000 1.249 338 D CA -0.720 53.263 54.000 -0.028 0.000 0.997 338 D CB -0.020 40.762 40.800 -0.030 0.000 1.430 338 D HN -0.183 nan 8.370 nan 0.000 0.558 339 D N -1.302 119.043 120.400 -0.093 0.000 2.190 339 D HA -0.155 4.486 4.640 0.000 0.000 0.200 339 D C 0.377 176.389 176.300 -0.480 0.000 0.992 339 D CA 1.521 55.337 54.000 -0.307 0.000 0.854 339 D CB 0.161 40.707 40.800 -0.423 0.000 0.936 339 D HN 0.334 nan 8.370 nan 0.000 0.462 340 Y N -0.422 119.914 120.300 0.059 0.000 2.588 340 Y HA 0.171 4.721 4.550 0.000 0.000 0.247 340 Y C 0.053 176.047 175.900 0.157 0.000 1.157 340 Y CA -0.133 58.026 58.100 0.099 0.000 1.215 340 Y CB 0.992 39.520 38.460 0.113 0.000 1.245 340 Y HN -0.267 nan 8.280 nan 0.000 0.534 341 T N 0.251 114.939 114.554 0.223 0.000 2.879 341 T HA 0.819 5.169 4.350 0.000 0.000 0.290 341 T C -0.395 174.412 174.700 0.179 0.000 0.993 341 T CA -0.743 61.499 62.100 0.237 0.000 0.975 341 T CB 1.877 70.865 68.868 0.200 0.000 0.981 341 T HN 0.108 nan 8.240 nan 0.000 0.439 342 A N 2.070 125.012 122.820 0.204 0.000 2.350 342 A HA 0.858 5.178 4.320 0.000 0.000 0.324 342 A C -0.081 177.631 177.584 0.213 0.000 1.118 342 A CA -0.822 51.328 52.037 0.188 0.000 0.783 342 A CB 1.635 20.733 19.000 0.163 0.000 1.236 342 A HN 0.719 nan 8.150 nan 0.000 0.457 343 T N 1.079 115.770 114.554 0.228 0.000 2.881 343 T HA 0.627 4.977 4.350 0.000 0.000 0.291 343 T C 0.014 174.858 174.700 0.241 0.000 0.990 343 T CA 0.186 62.415 62.100 0.215 0.000 0.976 343 T CB 0.834 69.840 68.868 0.230 0.000 0.970 343 T HN 1.244 nan 8.240 nan 0.000 0.438 344 G N 3.294 112.204 108.800 0.183 0.000 2.432 344 G HA2 0.720 4.681 3.960 0.000 0.000 0.331 344 G HA3 0.720 4.681 3.960 0.000 0.000 0.331 344 G C -1.107 173.884 174.900 0.152 0.000 1.170 344 G CA -0.846 44.366 45.100 0.186 0.000 0.943 344 G HN 0.815 nan 8.290 nan 0.000 0.483 345 I N -0.943 119.732 120.570 0.174 0.000 2.607 345 I HA 0.808 4.978 4.170 0.000 0.000 0.290 345 I C -0.095 176.108 176.117 0.143 0.000 1.129 345 I CA -1.716 59.676 61.300 0.153 0.000 1.042 345 I CB 1.650 39.771 38.000 0.201 0.000 1.242 345 I HN 0.704 nan 8.210 nan 0.000 0.421 346 A N 3.298 126.190 122.820 0.120 0.000 2.384 346 A HA 1.073 5.393 4.320 0.000 0.000 0.312 346 A C 0.464 178.108 177.584 0.100 0.000 1.113 346 A CA -0.097 52.002 52.037 0.103 0.000 0.779 346 A CB 0.958 20.011 19.000 0.088 0.000 1.307 346 A HN 2.271 nan 8.150 nan 0.000 0.436 347 G N -0.502 108.346 108.800 0.080 0.000 2.601 347 G HA2 -0.020 3.940 3.960 0.000 0.000 0.224 347 G HA3 -0.020 3.940 3.960 0.000 0.000 0.224 347 G C 0.068 175.001 174.900 0.055 0.000 1.171 347 G CA -0.052 45.089 45.100 0.067 0.000 1.009 347 G HN 1.428 nan 8.290 nan 0.000 0.589 348 T N 2.293 116.873 114.554 0.043 0.000 2.769 348 T HA 0.501 4.851 4.350 0.000 0.000 0.293 348 T C 1.727 176.435 174.700 0.012 0.000 0.931 348 T CA 1.077 63.188 62.100 0.018 0.000 1.139 348 T CB 1.098 69.964 68.868 -0.003 0.000 0.881 348 T HN 1.561 nan 8.240 nan 0.000 0.532 349 A N 4.422 127.253 122.820 0.018 0.000 1.873 349 A HA -0.089 4.231 4.320 0.000 0.000 0.218 349 A C 2.591 180.175 177.584 -0.000 0.000 1.193 349 A CA 1.988 54.040 52.037 0.026 0.000 0.629 349 A CB -1.163 17.853 19.000 0.027 0.000 0.826 349 A HN 0.923 nan 8.150 nan 0.000 0.447 350 A N -0.805 122.000 122.820 -0.025 0.000 1.917 350 A HA -0.055 4.265 4.320 0.000 0.000 0.219 350 A C 2.248 179.766 177.584 -0.109 0.000 1.182 350 A CA 2.180 54.185 52.037 -0.052 0.000 0.633 350 A CB -0.957 18.011 19.000 -0.055 0.000 0.819 350 A HN 0.521 nan 8.150 nan 0.000 0.448 351 V N -0.472 119.352 119.914 -0.149 0.000 2.346 351 V HA -0.130 3.990 4.120 0.000 0.000 0.244 351 V C 3.016 178.920 176.094 -0.318 0.000 1.037 351 V CA 1.596 63.700 62.300 -0.326 0.000 1.029 351 V CB -1.493 30.112 31.823 -0.364 0.000 0.663 351 V HN 0.606 nan 8.190 nan 0.000 0.454 352 A N 0.457 123.234 122.820 -0.071 0.000 1.884 352 A HA -0.224 4.096 4.320 0.000 0.000 0.219 352 A C 2.411 180.021 177.584 0.044 0.000 1.197 352 A CA 2.586 54.681 52.037 0.096 0.000 0.637 352 A CB -0.971 18.110 19.000 0.134 0.000 0.827 352 A HN 0.340 nan 8.150 nan 0.000 0.450 353 V N -0.039 119.881 119.914 0.010 0.000 2.332 353 V HA -0.265 3.855 4.120 0.000 0.000 0.248 353 V C 2.567 178.591 176.094 -0.117 0.000 1.055 353 V CA 2.312 64.600 62.300 -0.020 0.000 1.038 353 V CB -0.725 31.118 31.823 0.033 0.000 0.651 353 V HN 0.722 nan 8.190 nan 0.000 0.450 354 E N -0.569 119.553 120.200 -0.129 0.000 2.107 354 E HA -0.174 4.176 4.350 0.000 0.000 0.191 354 E C 2.194 178.730 176.600 -0.107 0.000 0.982 354 E CA 1.037 57.348 56.400 -0.147 0.000 0.809 354 E CB -0.074 29.506 29.700 -0.200 0.000 0.756 354 E HN 0.501 nan 8.360 nan 0.000 0.459 355 F N 1.312 121.195 119.950 -0.112 0.000 2.025 355 F HA -0.239 4.288 4.527 0.000 0.000 0.297 355 F C 2.550 178.272 175.800 -0.131 0.000 1.132 355 F CA 1.337 59.261 58.000 -0.126 0.000 1.191 355 F CB -1.347 37.564 39.000 -0.148 0.000 0.963 355 F HN 0.077 nan 8.300 nan 0.000 0.481 356 A N -0.140 122.671 122.820 -0.014 0.000 1.859 356 A HA -0.287 4.033 4.320 0.000 0.000 0.217 356 A C 2.421 179.900 177.584 -0.176 0.000 1.198 356 A CA 2.229 54.120 52.037 -0.243 0.000 0.629 356 A CB -1.070 17.325 19.000 -1.008 0.000 0.830 356 A HN 0.332 nan 8.150 nan 0.000 0.446 357 R N -1.116 119.252 120.500 -0.221 0.000 2.112 357 R HA -0.208 4.132 4.340 0.000 0.000 0.242 357 R C 2.138 178.413 176.300 -0.041 0.000 1.137 357 R CA 2.062 58.090 56.100 -0.119 0.000 0.944 357 R CB -0.534 29.710 30.300 -0.094 0.000 0.857 357 R HN 0.468 nan 8.270 nan 0.000 0.435 358 L N 0.019 121.240 121.223 -0.003 0.000 2.027 358 L HA -0.191 4.150 4.340 0.000 0.000 0.206 358 L C 2.096 179.016 176.870 0.083 0.000 1.074 358 L CA 1.761 56.620 54.840 0.032 0.000 0.745 358 L CB -1.019 41.069 42.059 0.048 0.000 0.898 358 L HN 0.233 nan 8.230 nan 0.000 0.433 359 Y N 0.534 120.811 120.300 -0.038 0.000 2.097 359 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 359 Y C 2.444 178.319 175.900 -0.041 0.000 1.152 359 Y CA 1.653 59.720 58.100 -0.054 0.000 1.136 359 Y CB -0.995 37.409 38.460 -0.093 0.000 0.975 359 Y HN 0.253 nan 8.280 nan 0.000 0.498 360 A N -0.476 122.250 122.820 -0.155 0.000 1.917 360 A HA -0.206 4.114 4.320 0.000 0.000 0.219 360 A C 2.415 179.926 177.584 -0.121 0.000 1.182 360 A CA 2.447 54.363 52.037 -0.202 0.000 0.633 360 A CB -1.403 17.542 19.000 -0.092 0.000 0.819 360 A HN 0.347 nan 8.150 nan 0.000 0.448 361 V N -0.198 119.683 119.914 -0.055 0.000 2.343 361 V HA -0.279 3.841 4.120 0.000 0.000 0.247 361 V C 2.488 178.589 176.094 0.012 0.000 1.051 361 V CA 2.313 64.603 62.300 -0.018 0.000 1.036 361 V CB -0.788 31.021 31.823 -0.024 0.000 0.654 361 V HN 0.760 nan 8.190 nan 0.000 0.451 362 E N 0.154 120.353 120.200 -0.003 0.000 2.058 362 E HA -0.221 4.129 4.350 0.000 0.000 0.194 362 E C 2.239 178.882 176.600 0.072 0.000 0.997 362 E CA 1.581 58.013 56.400 0.054 0.000 0.801 362 E CB -0.135 29.609 29.700 0.073 0.000 0.746 362 E HN 0.558 nan 8.360 nan 0.000 0.450 363 L N 0.471 121.645 121.223 -0.083 0.000 1.970 363 L HA -0.214 4.126 4.340 0.000 0.000 0.212 363 L C 2.780 179.668 176.870 0.030 0.000 1.071 363 L CA 1.818 56.605 54.840 -0.088 0.000 0.751 363 L CB -0.676 41.220 42.059 -0.272 0.000 0.889 363 L HN 0.279 nan 8.230 nan 0.000 0.432 364 E N -0.649 119.558 120.200 0.012 0.000 2.118 364 E HA -0.302 4.048 4.350 0.000 0.000 0.195 364 E C 2.245 178.900 176.600 0.092 0.000 0.992 364 E CA 1.240 57.666 56.400 0.044 0.000 0.804 364 E CB -0.095 29.620 29.700 0.025 0.000 0.741 364 E HN 0.468 nan 8.360 nan 0.000 0.458 365 H N -0.935 118.150 119.070 0.024 0.000 2.353 365 H HA -0.188 4.368 4.556 0.000 0.000 0.300 365 H C 1.931 177.289 175.328 0.050 0.000 1.090 365 H CA 1.836 57.901 56.048 0.030 0.000 1.327 365 H CB -0.168 29.612 29.762 0.030 0.000 1.383 365 H HN 0.329 nan 8.280 nan 0.000 0.508 366 Y N 1.664 121.958 120.300 -0.010 0.000 2.145 366 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 366 Y C 2.844 178.701 175.900 -0.072 0.000 1.145 366 Y CA 2.185 60.253 58.100 -0.054 0.000 1.148 366 Y CB -0.250 38.210 38.460 -0.000 0.000 0.981 366 Y HN 0.347 nan 8.280 nan 0.000 0.507 367 E N 0.314 120.600 120.200 0.144 0.000 2.033 367 E HA -0.289 4.062 4.350 0.000 0.000 0.199 367 E C 2.114 178.686 176.600 -0.047 0.000 1.011 367 E CA 1.947 58.393 56.400 0.076 0.000 0.815 367 E CB -0.199 29.551 29.700 0.083 0.000 0.755 367 E HN 0.438 nan 8.360 nan 0.000 0.451 368 K N -0.053 120.306 120.400 -0.069 0.000 2.152 368 K HA -0.152 4.168 4.320 0.000 0.000 0.206 368 K C 2.227 178.727 176.600 -0.166 0.000 1.048 368 K CA 1.175 57.403 56.287 -0.098 0.000 0.933 368 K CB -0.058 32.393 32.500 -0.081 0.000 0.721 368 K HN 0.267 nan 8.250 nan 0.000 0.447 369 L N 0.327 121.386 121.223 -0.275 0.000 2.084 369 L HA -0.089 4.251 4.340 0.000 0.000 0.202 369 L C 2.058 178.755 176.870 -0.289 0.000 1.074 369 L CA 0.827 55.481 54.840 -0.310 0.000 0.757 369 L CB -0.070 41.736 42.059 -0.421 0.000 0.918 369 L HN 0.047 nan 8.230 nan 0.000 0.444 370 E N -0.170 119.786 120.200 -0.406 0.000 2.385 370 E HA 0.040 4.390 4.350 0.000 0.000 0.194 370 E C 1.533 178.041 176.600 -0.154 0.000 1.013 370 E CA 0.801 56.996 56.400 -0.342 0.000 0.866 370 E CB 0.302 29.643 29.700 -0.598 0.000 0.832 370 E HN 0.491 nan 8.360 nan 0.000 0.500 371 G N 0.198 108.931 108.800 -0.111 0.000 2.175 371 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 371 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 371 G C 0.192 175.102 174.900 0.017 0.000 0.982 371 G CA 0.368 45.445 45.100 -0.038 0.000 0.641 371 G HN 0.160 nan 8.290 nan 0.000 0.527 372 V N 1.969 121.917 119.914 0.057 0.000 2.808 372 V HA 0.578 4.698 4.120 0.000 0.000 0.308 372 V C -2.023 174.196 176.094 0.209 0.000 1.099 372 V CA -1.407 60.967 62.300 0.123 0.000 0.920 372 V CB 2.647 34.544 31.823 0.124 0.000 1.014 372 V HN 0.135 nan 8.190 nan 0.000 0.425 373 P HA 0.113 nan 4.420 nan 0.000 0.267 373 P C -0.264 177.120 177.300 0.141 0.000 1.201 373 P CA -0.010 63.193 63.100 0.170 0.000 0.775 373 P CB 0.825 32.612 31.700 0.145 0.000 0.854 374 L N 1.258 122.485 121.223 0.007 0.000 2.473 374 L HA 0.074 4.414 4.340 0.000 0.000 0.268 374 L C 1.250 178.106 176.870 -0.023 0.000 1.215 374 L CA -0.015 54.725 54.840 -0.168 0.000 0.823 374 L CB -0.189 41.675 42.059 -0.325 0.000 1.099 374 L HN 0.430 nan 8.230 nan 0.000 0.483 375 T N 0.359 114.897 114.554 -0.026 0.000 2.791 375 T HA -0.093 4.257 4.350 0.000 0.000 0.323 375 T C 0.794 175.527 174.700 0.054 0.000 1.082 375 T CA -0.222 61.914 62.100 0.059 0.000 1.084 375 T CB 0.409 69.293 68.868 0.026 0.000 0.992 375 T HN 0.426 nan 8.240 nan 0.000 0.547 376 F N 1.396 121.337 119.950 -0.016 0.000 2.171 376 F HA 0.007 4.535 4.527 0.000 0.000 0.300 376 F C 2.438 178.185 175.800 -0.088 0.000 1.090 376 F CA 1.398 59.375 58.000 -0.038 0.000 1.293 376 F CB -0.849 38.129 39.000 -0.037 0.000 1.013 376 F HN 0.688 nan 8.300 nan 0.000 0.486 377 A N 0.304 123.121 122.820 -0.005 0.000 1.892 377 A HA -0.134 4.186 4.320 0.000 0.000 0.218 377 A C 2.543 179.975 177.584 -0.254 0.000 1.188 377 A CA 1.910 53.857 52.037 -0.150 0.000 0.631 377 A CB -1.817 17.161 19.000 -0.038 0.000 0.822 377 A HN 0.493 nan 8.150 nan 0.000 0.447 378 G N -0.321 108.369 108.800 -0.184 0.000 2.491 378 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 378 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 378 G C 1.675 176.429 174.900 -0.244 0.000 1.180 378 G CA 1.221 46.195 45.100 -0.210 0.000 0.774 378 G HN 0.591 nan 8.290 nan 0.000 0.562 379 K N -0.085 120.153 120.400 -0.270 0.000 2.063 379 K HA -0.042 4.279 4.320 0.000 0.000 0.208 379 K C 2.487 178.928 176.600 -0.265 0.000 1.048 379 K CA 1.173 57.323 56.287 -0.229 0.000 0.928 379 K CB -0.304 32.027 32.500 -0.282 0.000 0.713 379 K HN 0.346 nan 8.250 nan 0.000 0.442 380 I N 1.437 121.705 120.570 -0.505 0.000 2.163 380 I HA -0.330 3.840 4.170 0.000 0.000 0.243 380 I C 2.326 178.202 176.117 -0.402 0.000 1.085 380 I CA 1.200 62.211 61.300 -0.483 0.000 1.347 380 I CB -0.378 37.114 38.000 -0.847 0.000 1.044 380 I HN 0.228 nan 8.210 nan 0.000 0.408 381 N N 0.880 119.332 118.700 -0.412 0.000 2.069 381 N HA -0.204 4.536 4.740 0.000 0.000 0.191 381 N C 1.943 177.367 175.510 -0.144 0.000 1.031 381 N CA 1.497 54.394 53.050 -0.255 0.000 0.852 381 N CB 0.002 38.388 38.487 -0.169 0.000 1.018 381 N HN 0.059 nan 8.380 nan 0.000 0.423 382 R N 0.650 121.073 120.500 -0.129 0.000 2.080 382 R HA -0.104 4.236 4.340 0.000 0.000 0.236 382 R C 2.310 178.500 176.300 -0.183 0.000 1.137 382 R CA 0.828 56.885 56.100 -0.072 0.000 0.943 382 R CB -1.514 28.806 30.300 0.035 0.000 0.846 382 R HN 0.387 nan 8.270 nan 0.000 0.431 383 L N 0.615 121.608 121.223 -0.383 0.000 2.012 383 L HA -0.203 4.137 4.340 0.000 0.000 0.210 383 L C 2.358 178.854 176.870 -0.624 0.000 1.073 383 L CA 1.767 56.105 54.840 -0.836 0.000 0.748 383 L CB -0.467 40.832 42.059 -1.267 0.000 0.891 383 L HN 0.226 nan 8.230 nan 0.000 0.431 384 A N 0.082 122.743 122.820 -0.265 0.000 1.883 384 A HA -0.270 4.050 4.320 0.000 0.000 0.217 384 A C 2.124 179.690 177.584 -0.030 0.000 1.186 384 A CA 2.163 54.229 52.037 0.048 0.000 0.624 384 A CB -0.900 18.274 19.000 0.289 0.000 0.822 384 A HN 0.488 nan 8.150 nan 0.000 0.444 385 I N -1.124 119.420 120.570 -0.043 0.000 2.118 385 I HA -0.362 3.808 4.170 0.000 0.000 0.241 385 I C 2.753 178.850 176.117 -0.034 0.000 1.070 385 I CA 2.138 63.428 61.300 -0.017 0.000 1.327 385 I CB -0.246 37.748 38.000 -0.011 0.000 1.034 385 I HN 0.472 nan 8.210 nan 0.000 0.405 386 M N 0.170 119.716 119.600 -0.090 0.000 2.088 386 M HA -0.279 4.201 4.480 0.000 0.000 0.256 386 M C 2.328 178.619 176.300 -0.016 0.000 1.071 386 M CA 2.076 57.348 55.300 -0.047 0.000 1.097 386 M CB -0.131 32.390 32.600 -0.132 0.000 1.315 386 M HN 0.092 nan 8.290 nan 0.000 0.406 387 V N -0.035 119.736 119.914 -0.239 0.000 2.287 387 V HA -0.329 3.791 4.120 0.000 0.000 0.248 387 V C 2.348 178.457 176.094 0.025 0.000 1.053 387 V CA 2.406 64.605 62.300 -0.169 0.000 1.027 387 V CB -0.980 30.691 31.823 -0.252 0.000 0.646 387 V HN 0.527 nan 8.190 nan 0.000 0.447 388 R N 0.467 120.980 120.500 0.022 0.000 2.081 388 R HA -0.116 4.224 4.340 0.000 0.000 0.235 388 R C 2.297 178.630 176.300 0.055 0.000 1.131 388 R CA 1.528 57.657 56.100 0.048 0.000 0.960 388 R CB -0.810 29.519 30.300 0.048 0.000 0.856 388 R HN 0.550 nan 8.270 nan 0.000 0.436 389 G N -0.352 108.482 108.800 0.056 0.000 2.564 389 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 389 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 389 G C 1.005 175.948 174.900 0.070 0.000 1.120 389 G CA 0.923 46.058 45.100 0.058 0.000 0.752 389 G HN 0.382 nan 8.290 nan 0.000 0.558 390 N N -0.722 118.041 118.700 0.105 0.000 2.187 390 N HA 0.216 4.956 4.740 0.000 0.000 0.212 390 N C 1.769 177.321 175.510 0.070 0.000 1.152 390 N CA -0.301 52.807 53.050 0.097 0.000 0.872 390 N CB -0.030 38.576 38.487 0.197 0.000 1.025 390 N HN 0.191 nan 8.380 nan 0.000 0.514 391 L N -0.016 121.243 121.223 0.060 0.000 2.012 391 L HA -0.147 4.194 4.340 0.000 0.000 0.210 391 L C 2.072 178.961 176.870 0.032 0.000 1.073 391 L CA 1.593 56.461 54.840 0.046 0.000 0.748 391 L CB -0.536 41.547 42.059 0.039 0.000 0.891 391 L HN 0.276 nan 8.230 nan 0.000 0.431 392 A N -0.036 122.799 122.820 0.024 0.000 1.859 392 A HA -0.322 3.998 4.320 0.000 0.000 0.218 392 A C 2.439 180.029 177.584 0.010 0.000 1.209 392 A CA 2.421 54.466 52.037 0.014 0.000 0.639 392 A CB -1.105 17.901 19.000 0.010 0.000 0.835 392 A HN 0.555 nan 8.150 nan 0.000 0.450 393 A N -0.524 122.299 122.820 0.006 0.000 1.908 393 A HA 0.127 4.447 4.320 0.000 0.000 0.218 393 A C 2.547 180.133 177.584 0.004 0.000 1.181 393 A CA 2.442 54.476 52.037 -0.005 0.000 0.627 393 A CB -1.164 17.822 19.000 -0.023 0.000 0.818 393 A HN 1.277 nan 8.150 nan 0.000 0.445 394 A N -0.675 122.157 122.820 0.020 0.000 1.940 394 A HA -0.186 4.134 4.320 0.000 0.000 0.219 394 A C 2.165 179.762 177.584 0.022 0.000 1.176 394 A CA 2.050 54.105 52.037 0.030 0.000 0.631 394 A CB -0.537 18.493 19.000 0.051 0.000 0.814 394 A HN 0.467 nan 8.150 nan 0.000 0.446 395 M N -1.005 118.606 119.600 0.019 0.000 2.202 395 M HA -0.185 4.295 4.480 0.000 0.000 0.262 395 M C 2.127 178.433 176.300 0.010 0.000 1.063 395 M CA 1.594 56.902 55.300 0.014 0.000 1.097 395 M CB -1.174 31.433 32.600 0.012 0.000 1.382 395 M HN 0.553 nan 8.290 nan 0.000 0.413 396 Q N -1.442 118.362 119.800 0.006 0.000 2.302 396 Q HA 0.081 4.422 4.340 0.000 0.000 0.202 396 Q C 1.601 177.603 176.000 0.002 0.000 0.936 396 Q CA 1.040 56.845 55.803 0.003 0.000 0.886 396 Q CB 0.540 29.278 28.738 -0.001 0.000 0.986 396 Q HN 0.706 nan 8.270 nan 0.000 0.487 397 G N -1.031 107.770 108.800 0.003 0.000 3.758 397 G HA2 -0.119 3.842 3.960 0.000 0.000 0.206 397 G HA3 -0.119 3.842 3.960 0.000 0.000 0.206 397 G C -0.217 174.685 174.900 0.003 0.000 0.946 397 G CA -0.592 44.510 45.100 0.004 0.000 0.885 397 G HN 0.059 nan 8.290 nan 0.000 0.392 398 L N 2.591 123.811 121.223 -0.006 0.000 2.858 398 L HA 0.433 4.773 4.340 0.000 0.000 0.243 398 L C 0.501 177.370 176.870 -0.003 0.000 1.416 398 L CA 0.102 54.931 54.840 -0.018 0.000 1.182 398 L CB -0.482 41.553 42.059 -0.040 0.000 1.564 398 L HN 0.365 nan 8.230 nan 0.000 0.436 399 L N 1.244 122.480 121.223 0.022 0.000 2.349 399 L HA 0.680 5.020 4.340 0.000 0.000 0.275 399 L C 0.138 177.056 176.870 0.081 0.000 1.115 399 L CA 0.037 54.909 54.840 0.054 0.000 0.820 399 L CB 0.951 43.039 42.059 0.050 0.000 1.135 399 L HN 0.297 nan 8.230 nan 0.000 0.445 400 A N 5.741 128.654 122.820 0.155 0.000 2.442 400 A HA 0.623 4.943 4.320 0.000 0.000 0.284 400 A C -1.867 175.861 177.584 0.239 0.000 1.058 400 A CA -0.491 51.681 52.037 0.226 0.000 0.738 400 A CB 0.801 19.976 19.000 0.292 0.000 1.242 400 A HN 0.477 nan 8.150 nan 0.000 0.421 401 L N 4.308 125.607 121.223 0.127 0.000 2.287 401 L HA 0.612 4.952 4.340 0.000 0.000 0.287 401 L C -2.260 174.621 176.870 0.018 0.000 1.022 401 L CA -1.982 52.890 54.840 0.053 0.000 0.814 401 L CB 1.122 43.224 42.059 0.070 0.000 1.217 401 L HN 0.447 nan 8.230 nan 0.000 0.420 402 P HA 0.373 nan 4.420 nan 0.000 0.282 402 P C -1.033 176.298 177.300 0.051 0.000 1.259 402 P CA -0.671 62.358 63.100 -0.118 0.000 0.826 402 P CB 1.685 33.114 31.700 -0.451 0.000 1.064 403 L N 2.041 123.320 121.223 0.093 0.000 2.356 403 L HA 0.454 4.794 4.340 0.000 0.000 0.277 403 L C -1.053 175.927 176.870 0.184 0.000 0.996 403 L CA -1.194 53.754 54.840 0.181 0.000 0.822 403 L CB 1.688 43.833 42.059 0.143 0.000 1.256 403 L HN 0.227 nan 8.230 nan 0.000 0.413 404 L N 4.760 126.148 121.223 0.273 0.000 2.309 404 L HA 0.798 5.138 4.340 0.000 0.000 0.282 404 L C -0.473 176.556 176.870 0.266 0.000 1.036 404 L CA -0.043 54.955 54.840 0.264 0.000 0.806 404 L CB 1.562 43.823 42.059 0.335 0.000 1.220 404 L HN 0.642 nan 8.230 nan 0.000 0.429 405 A N 3.184 126.160 122.820 0.260 0.000 2.374 405 A HA 0.925 5.245 4.320 0.000 0.000 0.305 405 A C -0.445 177.311 177.584 0.287 0.000 1.053 405 A CA 0.142 52.326 52.037 0.245 0.000 0.726 405 A CB 1.375 20.487 19.000 0.187 0.000 1.229 405 A HN 0.967 nan 8.150 nan 0.000 0.431 406 G N -0.400 108.558 108.800 0.262 0.000 2.684 406 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 406 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 406 G C -2.057 172.874 174.900 0.053 0.000 1.425 406 G CA -0.460 44.799 45.100 0.265 0.000 0.822 406 G HN 0.848 nan 8.290 nan 0.000 0.482 407 Y N 1.034 121.325 120.300 -0.014 0.000 2.345 407 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 407 Y C -0.554 175.173 175.900 -0.287 0.000 0.959 407 Y CA -0.804 57.213 58.100 -0.138 0.000 1.204 407 Y CB 1.744 40.214 38.460 0.016 0.000 1.135 407 Y HN 0.451 nan 8.280 nan 0.000 0.477 408 D N 6.468 126.534 120.400 -0.558 0.000 2.374 408 D HA 0.061 4.701 4.640 0.000 0.000 0.240 408 D C 1.136 177.177 176.300 -0.433 0.000 1.229 408 D CA -0.093 53.631 54.000 -0.459 0.000 0.895 408 D CB 0.325 40.836 40.800 -0.483 0.000 1.046 408 D HN 0.688 nan 8.370 nan 0.000 0.498 409 I N 0.437 120.746 120.570 -0.435 0.000 3.164 409 I HA -0.074 4.097 4.170 0.000 0.000 0.278 409 I C 0.420 176.306 176.117 -0.385 0.000 1.320 409 I CA 0.915 61.959 61.300 -0.427 0.000 1.422 409 I CB -0.446 37.150 38.000 -0.674 0.000 1.066 409 I HN 0.352 nan 8.210 nan 0.000 0.503 410 H N 0.766 119.759 119.070 -0.127 0.000 2.893 410 H HA 0.546 5.102 4.556 0.000 0.000 0.270 410 H C 1.178 176.445 175.328 -0.101 0.000 1.095 410 H CA -0.205 55.792 56.048 -0.085 0.000 1.186 410 H CB 0.476 30.208 29.762 -0.050 0.000 1.562 410 H HN 0.402 nan 8.280 nan 0.000 0.536 411 A N 0.843 123.613 122.820 -0.083 0.000 2.531 411 A HA 0.053 4.373 4.320 0.000 0.000 0.236 411 A C 1.346 178.888 177.584 -0.071 0.000 1.062 411 A CA 0.207 52.173 52.037 -0.118 0.000 0.760 411 A CB 0.320 19.176 19.000 -0.241 0.000 0.995 411 A HN 0.430 nan 8.150 nan 0.000 0.501 412 S N 0.963 116.630 115.700 -0.054 0.000 2.365 412 S HA -0.167 4.303 4.470 0.000 0.000 0.221 412 S C 0.843 175.418 174.600 -0.041 0.000 1.037 412 S CA 1.754 59.933 58.200 -0.035 0.000 1.060 412 S CB -0.394 62.789 63.200 -0.030 0.000 0.974 412 S HN 0.944 nan 8.310 nan 0.000 0.427 413 D N 2.471 122.837 120.400 -0.058 0.000 2.380 413 D HA 0.294 4.934 4.640 0.000 0.000 0.230 413 D C -2.316 173.930 176.300 -0.089 0.000 1.154 413 D CA -2.503 51.464 54.000 -0.055 0.000 0.859 413 D CB 1.267 42.038 40.800 -0.048 0.000 1.045 413 D HN -0.038 nan 8.370 nan 0.000 0.495 414 P HA -0.045 nan 4.420 nan 0.000 0.239 414 P C 0.598 177.878 177.300 -0.034 0.000 1.184 414 P CA 0.594 63.662 63.100 -0.054 0.000 0.760 414 P CB 0.195 31.922 31.700 0.045 0.000 0.884 415 Q N -1.432 118.339 119.800 -0.048 0.000 2.282 415 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 415 Q C 0.690 176.636 176.000 -0.089 0.000 0.878 415 Q CA 0.364 56.148 55.803 -0.032 0.000 0.944 415 Q CB 0.305 29.041 28.738 -0.004 0.000 1.100 415 Q HN 0.019 nan 8.270 nan 0.000 0.509 416 S N -0.824 114.788 115.700 -0.146 0.000 2.846 416 S HA 0.278 4.748 4.470 0.000 0.000 0.249 416 S C 0.722 175.154 174.600 -0.281 0.000 1.028 416 S CA 0.048 58.149 58.200 -0.166 0.000 1.043 416 S CB 1.032 64.166 63.200 -0.110 0.000 0.990 416 S HN 0.349 nan 8.310 nan 0.000 0.564 417 A N 1.165 123.710 122.820 -0.458 0.000 2.206 417 A HA 0.399 4.719 4.320 0.000 0.000 0.211 417 A C 1.315 178.449 177.584 -0.750 0.000 1.158 417 A CA 0.368 51.956 52.037 -0.749 0.000 0.761 417 A CB -0.447 17.765 19.000 -1.315 0.000 0.801 417 A HN 0.461 nan 8.150 nan 0.000 0.473 418 G N -0.136 108.371 108.800 -0.487 0.000 2.378 418 G HA2 0.457 4.417 3.960 0.000 0.000 0.255 418 G HA3 0.457 4.417 3.960 0.000 0.000 0.255 418 G C -0.219 174.526 174.900 -0.258 0.000 1.270 418 G CA -0.318 44.604 45.100 -0.296 0.000 0.876 418 G HN 0.364 nan 8.290 nan 0.000 0.521 419 R N 0.909 121.268 120.500 -0.235 0.000 2.621 419 R HA 0.563 4.903 4.340 0.000 0.000 0.292 419 R C -0.508 175.804 176.300 0.020 0.000 0.969 419 R CA -0.565 55.428 56.100 -0.178 0.000 0.887 419 R CB 2.074 32.086 30.300 -0.480 0.000 1.180 419 R HN 0.462 nan 8.270 nan 0.000 0.450 420 I N 3.623 124.227 120.570 0.056 0.000 2.439 420 I HA 0.349 4.519 4.170 0.000 0.000 0.283 420 I C -0.895 175.287 176.117 0.109 0.000 1.023 420 I CA -0.985 60.375 61.300 0.100 0.000 1.100 420 I CB 1.902 39.934 38.000 0.053 0.000 1.238 420 I HN 0.215 nan 8.210 nan 0.000 0.445 421 V N 4.749 124.758 119.914 0.158 0.000 2.378 421 V HA 0.387 4.507 4.120 0.000 0.000 0.288 421 V C 0.326 176.428 176.094 0.013 0.000 1.016 421 V CA -0.605 61.734 62.300 0.065 0.000 0.840 421 V CB 1.361 33.216 31.823 0.054 0.000 0.994 421 V HN 0.830 nan 8.190 nan 0.000 0.431 422 S N 4.332 119.984 115.700 -0.080 0.000 2.616 422 S HA 0.831 5.301 4.470 0.000 0.000 0.277 422 S C -0.929 173.554 174.600 -0.194 0.000 1.234 422 S CA -0.447 57.742 58.200 -0.018 0.000 1.028 422 S CB 1.253 64.447 63.200 -0.011 0.000 0.988 422 S HN 0.345 nan 8.310 nan 0.000 0.522 423 F N 0.404 120.366 119.950 0.020 0.000 2.579 423 F HA 0.542 5.070 4.527 0.000 0.000 0.324 423 F C 0.011 175.809 175.800 -0.003 0.000 1.058 423 F CA -0.770 57.237 58.000 0.012 0.000 0.944 423 F CB 2.018 40.983 39.000 -0.058 0.000 1.245 423 F HN 0.758 nan 8.300 nan 0.000 0.477 424 D N 0.609 121.134 120.400 0.209 0.000 2.362 424 D HA 0.517 5.157 4.640 0.000 0.000 0.247 424 D C 0.548 176.907 176.300 0.099 0.000 1.050 424 D CA -0.412 53.648 54.000 0.099 0.000 0.839 424 D CB 2.019 42.843 40.800 0.040 0.000 1.283 424 D HN 0.592 nan 8.370 nan 0.000 0.477 425 A N 3.198 126.058 122.820 0.067 0.000 2.093 425 A HA -0.049 4.271 4.320 0.000 0.000 0.222 425 A C 1.845 179.464 177.584 0.058 0.000 1.162 425 A CA 2.006 54.079 52.037 0.060 0.000 0.655 425 A CB -0.722 18.307 19.000 0.048 0.000 0.805 425 A HN 0.675 nan 8.150 nan 0.000 0.461 426 A N -2.541 120.312 122.820 0.054 0.000 2.308 426 A HA 0.460 4.780 4.320 0.000 0.000 0.217 426 A C 1.637 179.260 177.584 0.066 0.000 1.216 426 A CA 1.030 53.096 52.037 0.048 0.000 0.864 426 A CB -0.533 18.485 19.000 0.029 0.000 0.902 426 A HN 1.869 nan 8.150 nan 0.000 0.499 427 G N -1.637 107.223 108.800 0.100 0.000 2.159 427 G HA2 -0.011 3.949 3.960 0.000 0.000 0.227 427 G HA3 -0.011 3.949 3.960 0.000 0.000 0.227 427 G C 0.682 175.721 174.900 0.232 0.000 0.986 427 G CA 0.106 45.299 45.100 0.154 0.000 0.651 427 G HN 1.314 nan 8.290 nan 0.000 0.523 428 G N -0.119 108.766 108.800 0.142 0.000 2.539 428 G HA2 0.564 4.524 3.960 0.000 0.000 0.258 428 G HA3 0.564 4.524 3.960 0.000 0.000 0.258 428 G C 0.241 175.182 174.900 0.068 0.000 1.202 428 G CA 0.069 45.193 45.100 0.040 0.000 0.851 428 G HN 1.226 nan 8.290 nan 0.000 0.556 429 W N 0.217 121.377 121.300 -0.233 0.000 3.372 429 W HA 0.490 5.151 4.660 0.000 0.000 0.315 429 W C -1.541 174.776 176.519 -0.337 0.000 1.223 429 W CA -1.255 55.783 57.345 -0.511 0.000 1.202 429 W CB 0.846 29.810 29.460 -0.826 0.000 1.367 429 W HN 0.378 nan 8.180 nan 0.000 0.531 430 N N 3.468 122.071 118.700 -0.162 0.000 2.461 430 N HA 0.351 5.091 4.740 0.000 0.000 0.284 430 N C -0.674 174.837 175.510 0.002 0.000 1.049 430 N CA -0.654 52.308 53.050 -0.146 0.000 0.889 430 N CB 2.547 40.928 38.487 -0.176 0.000 1.365 430 N HN 0.405 nan 8.380 nan 0.000 0.499 431 I N 1.914 122.560 120.570 0.127 0.000 2.581 431 I HA -0.074 4.096 4.170 0.000 0.000 0.285 431 I C 1.764 177.894 176.117 0.021 0.000 1.129 431 I CA 0.072 61.447 61.300 0.124 0.000 1.397 431 I CB 0.642 38.756 38.000 0.190 0.000 1.399 431 I HN 0.381 nan 8.210 nan 0.000 0.537 432 E N 5.361 125.557 120.200 -0.006 0.000 2.077 432 E HA -0.194 4.156 4.350 0.000 0.000 0.193 432 E C 0.618 177.172 176.600 -0.076 0.000 0.989 432 E CA 0.702 57.064 56.400 -0.063 0.000 0.800 432 E CB -0.132 29.516 29.700 -0.087 0.000 0.746 432 E HN 0.782 nan 8.360 nan 0.000 0.452 433 E N 0.557 120.728 120.200 -0.049 0.000 2.023 433 E HA -0.278 4.072 4.350 0.000 0.000 0.164 433 E C 0.293 176.856 176.600 -0.062 0.000 1.456 433 E CA 0.917 57.291 56.400 -0.043 0.000 0.617 433 E CB -1.235 28.449 29.700 -0.027 0.000 1.042 433 E HN 0.322 nan 8.360 nan 0.000 0.301 434 E N -0.441 119.700 120.200 -0.097 0.000 2.534 434 E HA 0.110 4.460 4.350 0.000 0.000 0.179 434 E C 1.120 177.618 176.600 -0.170 0.000 0.916 434 E CA 0.368 56.684 56.400 -0.139 0.000 1.354 434 E CB 0.273 29.806 29.700 -0.277 0.000 1.321 434 E HN 0.637 nan 8.360 nan 0.000 0.663 435 G N 1.020 109.758 108.800 -0.103 0.000 2.336 435 G HA2 -0.316 3.644 3.960 0.000 0.000 0.233 435 G HA3 -0.316 3.644 3.960 0.000 0.000 0.233 435 G C -0.208 174.631 174.900 -0.103 0.000 1.053 435 G CA 0.757 45.823 45.100 -0.057 0.000 0.625 435 G HN 0.290 nan 8.290 nan 0.000 0.511 436 Y N -0.669 119.424 120.300 -0.345 0.000 2.553 436 Y HA 0.912 5.462 4.550 0.000 0.000 0.347 436 Y C -0.493 175.340 175.900 -0.111 0.000 1.019 436 Y CA -1.574 56.392 58.100 -0.223 0.000 1.032 436 Y CB 1.474 39.754 38.460 -0.300 0.000 1.284 436 Y HN 0.430 nan 8.280 nan 0.000 0.466 437 Q N 1.454 121.272 119.800 0.029 0.000 2.522 437 Q HA 0.863 5.204 4.340 0.000 0.000 0.285 437 Q C -2.080 173.966 176.000 0.076 0.000 0.982 437 Q CA -0.274 55.525 55.803 -0.007 0.000 0.805 437 Q CB 2.487 31.204 28.738 -0.034 0.000 1.457 437 Q HN 1.312 nan 8.270 nan 0.000 0.394 438 A N 0.828 123.686 122.820 0.063 0.000 2.587 438 A HA 0.885 5.205 4.320 0.000 0.000 0.293 438 A C -1.407 176.215 177.584 0.065 0.000 1.087 438 A CA -0.049 52.036 52.037 0.080 0.000 0.692 438 A CB 1.493 20.550 19.000 0.096 0.000 1.291 438 A HN 1.285 nan 8.150 nan 0.000 0.407 439 V N -1.482 118.477 119.914 0.075 0.000 2.760 439 V HA 1.024 5.144 4.120 0.000 0.000 0.309 439 V C 0.048 176.185 176.094 0.072 0.000 1.077 439 V CA 0.109 62.450 62.300 0.069 0.000 0.910 439 V CB 0.893 32.764 31.823 0.080 0.000 1.008 439 V HN 2.804 nan 8.190 nan 0.000 0.424 440 G N 2.644 111.481 108.800 0.063 0.000 2.347 440 G HA2 0.284 4.244 3.960 0.000 0.000 0.477 440 G HA3 0.284 4.244 3.960 0.000 0.000 0.477 440 G C 0.394 175.334 174.900 0.066 0.000 1.349 440 G CA 0.257 45.398 45.100 0.068 0.000 1.000 440 G HN 2.042 nan 8.290 nan 0.000 0.605 441 S N -1.243 114.501 115.700 0.073 0.000 2.440 441 S HA 0.079 4.549 4.470 0.000 0.000 0.240 441 S C 2.030 176.711 174.600 0.135 0.000 1.014 441 S CA 2.165 60.416 58.200 0.084 0.000 0.980 441 S CB -0.027 63.222 63.200 0.081 0.000 0.775 441 S HN 2.063 nan 8.310 nan 0.000 0.499 442 G N 0.911 109.807 108.800 0.159 0.000 3.192 442 G HA2 0.219 4.179 3.960 0.000 0.000 0.239 442 G HA3 0.219 4.179 3.960 0.000 0.000 0.239 442 G C 1.218 176.241 174.900 0.204 0.000 1.084 442 G CA 0.373 45.647 45.100 0.290 0.000 0.784 442 G HN 0.624 nan 8.290 nan 0.000 0.540 443 S N 0.398 116.155 115.700 0.095 0.000 2.419 443 S HA -0.077 4.393 4.470 0.000 0.000 0.235 443 S C 2.180 176.787 174.600 0.012 0.000 1.019 443 S CA 0.553 58.792 58.200 0.065 0.000 0.982 443 S CB -0.221 63.008 63.200 0.048 0.000 0.789 443 S HN 0.125 nan 8.310 nan 0.000 0.490 444 L N 0.166 121.326 121.223 -0.105 0.000 2.017 444 L HA 0.019 4.359 4.340 0.000 0.000 0.208 444 L C 2.269 178.999 176.870 -0.233 0.000 1.073 444 L CA 1.915 56.609 54.840 -0.244 0.000 0.745 444 L CB -1.280 40.496 42.059 -0.470 0.000 0.894 444 L HN 0.337 nan 8.230 nan 0.000 0.432 445 F N -0.089 119.884 119.950 0.038 0.000 2.146 445 F HA -0.089 4.438 4.527 0.000 0.000 0.298 445 F C 2.603 178.432 175.800 0.048 0.000 1.096 445 F CA 0.998 59.020 58.000 0.038 0.000 1.275 445 F CB -1.263 37.752 39.000 0.026 0.000 1.008 445 F HN 0.102 nan 8.300 nan 0.000 0.480 446 A N 0.566 123.526 122.820 0.233 0.000 1.841 446 A HA -0.241 4.079 4.320 0.000 0.000 0.216 446 A C 2.306 179.971 177.584 0.136 0.000 1.199 446 A CA 1.934 54.070 52.037 0.164 0.000 0.621 446 A CB -0.895 18.192 19.000 0.145 0.000 0.835 446 A HN 0.267 nan 8.150 nan 0.000 0.445 447 K N -0.608 119.875 120.400 0.139 0.000 2.089 447 K HA -0.185 4.135 4.320 0.000 0.000 0.210 447 K C 2.475 179.185 176.600 0.183 0.000 1.048 447 K CA 1.655 58.063 56.287 0.202 0.000 0.926 447 K CB -0.286 32.298 32.500 0.140 0.000 0.714 447 K HN 0.459 nan 8.250 nan 0.000 0.448 448 S N 0.123 115.892 115.700 0.114 0.000 2.368 448 S HA -0.125 4.345 4.470 0.000 0.000 0.224 448 S C 2.054 176.698 174.600 0.073 0.000 1.029 448 S CA 1.606 59.862 58.200 0.094 0.000 0.988 448 S CB -0.177 63.071 63.200 0.080 0.000 0.838 448 S HN 0.447 nan 8.310 nan 0.000 0.462 449 S N 1.090 116.839 115.700 0.082 0.000 2.345 449 S HA -0.093 4.378 4.470 0.000 0.000 0.220 449 S C 2.016 176.610 174.600 -0.009 0.000 1.031 449 S CA 1.559 59.794 58.200 0.059 0.000 0.996 449 S CB -0.538 62.717 63.200 0.092 0.000 0.882 449 S HN 0.588 nan 8.310 nan 0.000 0.445 450 M N 0.925 120.496 119.600 -0.049 0.000 2.435 450 M HA -0.050 4.430 4.480 0.000 0.000 0.262 450 M C 2.055 178.031 176.300 -0.539 0.000 1.065 450 M CA 1.320 56.488 55.300 -0.219 0.000 1.076 450 M CB -0.147 32.345 32.600 -0.179 0.000 1.403 450 M HN 0.398 nan 8.290 nan 0.000 0.454 451 K N 0.104 120.309 120.400 -0.325 0.000 2.001 451 K HA -0.172 4.149 4.320 0.000 0.000 0.208 451 K C 1.777 178.321 176.600 -0.095 0.000 1.048 451 K CA 1.176 57.329 56.287 -0.223 0.000 0.932 451 K CB 0.137 32.674 32.500 0.061 0.000 0.715 451 K HN 0.159 nan 8.250 nan 0.000 0.437 452 K N 0.937 121.315 120.400 -0.037 0.000 2.002 452 K HA -0.086 4.234 4.320 0.000 0.000 0.209 452 K C 1.947 178.546 176.600 -0.002 0.000 1.048 452 K CA 1.201 57.489 56.287 0.001 0.000 0.930 452 K CB -0.419 32.089 32.500 0.013 0.000 0.714 452 K HN 0.237 nan 8.250 nan 0.000 0.438 453 L N 0.412 121.625 121.223 -0.017 0.000 2.645 453 L HA 0.004 4.344 4.340 0.000 0.000 0.235 453 L C 1.746 178.636 176.870 0.033 0.000 1.150 453 L CA -0.016 54.825 54.840 0.002 0.000 0.911 453 L CB -0.372 41.690 42.059 0.004 0.000 1.077 453 L HN 0.035 nan 8.230 nan 0.000 0.438 454 Y N 0.909 121.124 120.300 -0.141 0.000 2.337 454 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 454 Y C 2.770 178.647 175.900 -0.038 0.000 1.123 454 Y CA 0.769 58.793 58.100 -0.126 0.000 1.201 454 Y CB -0.173 38.158 38.460 -0.214 0.000 1.011 454 Y HN 0.321 nan 8.280 nan 0.000 0.545 455 S N -0.125 115.513 115.700 -0.103 0.000 2.392 455 S HA -0.337 4.133 4.470 0.000 0.000 0.232 455 S C 1.757 176.260 174.600 -0.161 0.000 1.041 455 S CA 1.711 59.822 58.200 -0.149 0.000 1.026 455 S CB -0.856 62.310 63.200 -0.055 0.000 0.845 455 S HN 0.672 nan 8.310 nan 0.000 0.465 456 Q N 0.630 120.366 119.800 -0.106 0.000 2.443 456 Q HA 0.055 4.395 4.340 0.000 0.000 0.213 456 Q C -0.104 175.835 176.000 -0.102 0.000 0.982 456 Q CA 0.534 56.288 55.803 -0.081 0.000 0.894 456 Q CB -0.404 28.308 28.738 -0.045 0.000 0.947 456 Q HN 0.438 nan 8.270 nan 0.000 0.480 457 V N 1.082 120.888 119.914 -0.179 0.000 2.405 457 V HA 0.001 4.121 4.120 0.000 0.000 0.264 457 V C 0.738 176.766 176.094 -0.110 0.000 1.048 457 V CA 0.582 62.798 62.300 -0.141 0.000 0.966 457 V CB 1.253 32.974 31.823 -0.171 0.000 1.015 457 V HN 0.226 nan 8.190 nan 0.000 0.477 458 T N 2.611 117.131 114.554 -0.056 0.000 3.028 458 T HA 0.171 4.521 4.350 0.000 0.000 0.250 458 T C 0.226 174.929 174.700 0.005 0.000 0.979 458 T CA 0.248 62.329 62.100 -0.031 0.000 1.004 458 T CB 0.352 69.195 68.868 -0.041 0.000 1.120 458 T HN 0.863 nan 8.240 nan 0.000 0.482 459 D N -0.781 119.584 120.400 -0.059 0.000 2.768 459 D HA 0.308 4.948 4.640 0.000 0.000 0.327 459 D C 1.209 177.184 176.300 -0.542 0.000 1.302 459 D CA -0.145 53.771 54.000 -0.139 0.000 0.897 459 D CB 0.833 41.578 40.800 -0.091 0.000 1.420 459 D HN 0.076 nan 8.370 nan 0.000 0.494 460 G N 0.394 108.661 108.800 -0.889 0.000 2.777 460 G HA2 -0.386 3.574 3.960 0.000 0.000 0.217 460 G HA3 -0.386 3.574 3.960 0.000 0.000 0.217 460 G C 1.041 175.655 174.900 -0.476 0.000 1.295 460 G CA 1.997 46.466 45.100 -1.051 0.000 0.800 460 G HN 0.676 nan 8.290 nan 0.000 0.637 461 D N -0.286 119.956 120.400 -0.263 0.000 2.172 461 D HA -0.174 4.466 4.640 0.000 0.000 0.196 461 D C 2.656 178.876 176.300 -0.133 0.000 0.999 461 D CA 1.795 55.703 54.000 -0.153 0.000 0.856 461 D CB -0.374 40.362 40.800 -0.108 0.000 0.934 461 D HN 0.269 nan 8.370 nan 0.000 0.453 462 S N -1.194 114.416 115.700 -0.150 0.000 2.348 462 S HA -0.090 4.380 4.470 0.000 0.000 0.221 462 S C 2.228 176.782 174.600 -0.077 0.000 1.033 462 S CA 1.912 60.051 58.200 -0.102 0.000 1.010 462 S CB -0.896 62.248 63.200 -0.094 0.000 0.891 462 S HN 0.382 nan 8.310 nan 0.000 0.442 463 G N 1.698 110.437 108.800 -0.103 0.000 2.446 463 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 463 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 463 G C 1.456 176.368 174.900 0.020 0.000 1.168 463 G CA 1.067 46.171 45.100 0.007 0.000 0.771 463 G HN 0.542 nan 8.290 nan 0.000 0.551 464 L N 1.339 122.542 121.223 -0.033 0.000 2.137 464 L HA -0.163 4.177 4.340 0.000 0.000 0.213 464 L C 3.009 179.884 176.870 0.008 0.000 1.085 464 L CA 2.555 57.394 54.840 -0.002 0.000 0.760 464 L CB -0.288 41.752 42.059 -0.032 0.000 0.893 464 L HN 0.468 nan 8.230 nan 0.000 0.434 465 R N -1.497 118.997 120.500 -0.010 0.000 2.090 465 R HA -0.081 4.259 4.340 0.000 0.000 0.228 465 R C 1.811 178.121 176.300 0.017 0.000 1.110 465 R CA 1.697 57.793 56.100 -0.006 0.000 0.973 465 R CB -1.025 29.259 30.300 -0.026 0.000 0.869 465 R HN 0.275 nan 8.270 nan 0.000 0.440 466 V N 1.908 121.840 119.914 0.030 0.000 2.295 466 V HA -0.200 3.920 4.120 0.000 0.000 0.246 466 V C 2.810 178.944 176.094 0.067 0.000 1.049 466 V CA 1.822 64.151 62.300 0.049 0.000 1.024 466 V CB -0.990 30.876 31.823 0.072 0.000 0.648 466 V HN 0.571 nan 8.190 nan 0.000 0.447 467 A N 0.332 123.201 122.820 0.081 0.000 1.852 467 A HA -0.244 4.076 4.320 0.000 0.000 0.217 467 A C 2.419 180.058 177.584 0.093 0.000 1.215 467 A CA 2.638 54.731 52.037 0.094 0.000 0.641 467 A CB -1.161 17.898 19.000 0.099 0.000 0.838 467 A HN 0.301 nan 8.150 nan 0.000 0.450 468 V N 0.165 120.128 119.914 0.082 0.000 2.370 468 V HA -0.326 3.795 4.120 0.000 0.000 0.252 468 V C 2.575 178.744 176.094 0.125 0.000 1.068 468 V CA 2.635 64.994 62.300 0.098 0.000 1.061 468 V CB -0.761 31.105 31.823 0.072 0.000 0.656 468 V HN 0.797 nan 8.190 nan 0.000 0.455 469 E N -0.311 119.945 120.200 0.094 0.000 2.106 469 E HA -0.165 4.185 4.350 0.000 0.000 0.192 469 E C 2.240 178.932 176.600 0.154 0.000 0.984 469 E CA 1.119 57.582 56.400 0.105 0.000 0.806 469 E CB -0.205 29.522 29.700 0.045 0.000 0.750 469 E HN 0.591 nan 8.360 nan 0.000 0.458 470 A N 0.999 123.891 122.820 0.120 0.000 1.898 470 A HA -0.130 4.190 4.320 0.000 0.000 0.216 470 A C 2.171 179.836 177.584 0.135 0.000 1.181 470 A CA 1.042 53.151 52.037 0.121 0.000 0.620 470 A CB -0.669 18.390 19.000 0.097 0.000 0.819 470 A HN 0.297 nan 8.150 nan 0.000 0.442 471 L N -2.104 119.198 121.223 0.132 0.000 2.079 471 L HA -0.222 4.118 4.340 0.000 0.000 0.210 471 L C 2.573 179.511 176.870 0.114 0.000 1.081 471 L CA 1.829 56.739 54.840 0.117 0.000 0.752 471 L CB -0.692 41.434 42.059 0.113 0.000 0.896 471 L HN 0.596 nan 8.230 nan 0.000 0.433 472 Y N 0.906 121.234 120.300 0.048 0.000 2.181 472 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 472 Y C 2.414 178.323 175.900 0.016 0.000 1.146 472 Y CA 1.748 59.867 58.100 0.033 0.000 1.164 472 Y CB -0.085 38.396 38.460 0.035 0.000 0.982 472 Y HN 0.179 nan 8.280 nan 0.000 0.515 473 D N -0.064 120.442 120.400 0.177 0.000 2.178 473 D HA -0.161 4.479 4.640 0.000 0.000 0.201 473 D C 2.198 178.492 176.300 -0.010 0.000 0.980 473 D CA 1.210 55.268 54.000 0.096 0.000 0.842 473 D CB -0.266 40.620 40.800 0.144 0.000 0.948 473 D HN 0.508 nan 8.370 nan 0.000 0.472 474 A N 1.284 124.124 122.820 0.034 0.000 1.845 474 A HA -0.077 4.243 4.320 0.000 0.000 0.215 474 A C 2.339 179.856 177.584 -0.111 0.000 1.195 474 A CA 2.238 54.302 52.037 0.044 0.000 0.616 474 A CB -0.828 18.236 19.000 0.107 0.000 0.832 474 A HN 0.226 nan 8.150 nan 0.000 0.443 475 A N -0.670 122.067 122.820 -0.139 0.000 2.125 475 A HA -0.178 4.142 4.320 0.000 0.000 0.219 475 A C 1.659 179.075 177.584 -0.281 0.000 1.156 475 A CA 1.984 53.903 52.037 -0.197 0.000 0.671 475 A CB -0.736 18.136 19.000 -0.213 0.000 0.794 475 A HN 0.586 nan 8.150 nan 0.000 0.459 476 D N -1.217 118.982 120.400 -0.336 0.000 2.312 476 D HA -0.059 4.581 4.640 0.000 0.000 0.211 476 D C 1.273 177.379 176.300 -0.324 0.000 0.964 476 D CA 1.230 55.038 54.000 -0.320 0.000 0.877 476 D CB 0.170 40.817 40.800 -0.255 0.000 0.924 476 D HN 0.479 nan 8.370 nan 0.000 0.515 477 D N -1.189 118.928 120.400 -0.472 0.000 2.434 477 D HA -0.028 4.612 4.640 0.000 0.000 0.288 477 D C -0.297 175.646 176.300 -0.595 0.000 1.083 477 D CA 0.051 53.608 54.000 -0.738 0.000 0.903 477 D CB 0.524 40.330 40.800 -1.657 0.000 1.476 477 D HN 0.071 nan 8.370 nan 0.000 0.502 478 D N 0.968 121.122 120.400 -0.411 0.000 2.428 478 D HA 0.038 4.678 4.640 0.000 0.000 0.221 478 D C 1.319 177.575 176.300 -0.072 0.000 1.123 478 D CA -0.156 53.791 54.000 -0.088 0.000 0.869 478 D CB 1.167 42.039 40.800 0.120 0.000 1.032 478 D HN -0.139 nan 8.370 nan 0.000 0.506 479 S N 2.747 118.413 115.700 -0.058 0.000 2.493 479 S HA -0.166 4.304 4.470 0.000 0.000 0.243 479 S C 1.549 176.133 174.600 -0.026 0.000 0.991 479 S CA 0.792 58.963 58.200 -0.049 0.000 0.957 479 S CB -0.167 63.011 63.200 -0.036 0.000 0.756 479 S HN 0.450 nan 8.310 nan 0.000 0.521 480 A N -0.210 122.608 122.820 -0.002 0.000 2.387 480 A HA 0.397 4.718 4.320 0.000 0.000 0.234 480 A C 1.878 179.469 177.584 0.011 0.000 1.253 480 A CA 0.447 52.490 52.037 0.009 0.000 0.894 480 A CB -0.306 18.710 19.000 0.028 0.000 0.963 480 A HN 0.505 nan 8.150 nan 0.000 0.508 481 T N -0.562 113.992 114.554 -0.001 0.000 3.004 481 T HA 0.404 4.754 4.350 0.000 0.000 0.243 481 T C 0.988 175.677 174.700 -0.019 0.000 1.020 481 T CA 1.075 63.177 62.100 0.003 0.000 1.145 481 T CB -0.080 68.799 68.868 0.018 0.000 0.876 481 T HN 1.466 nan 8.240 nan 0.000 0.449 482 G N 1.244 110.014 108.800 -0.051 0.000 3.429 482 G HA2 0.153 4.113 3.960 0.000 0.000 0.605 482 G HA3 0.153 4.113 3.960 0.000 0.000 0.605 482 G C 0.186 175.045 174.900 -0.069 0.000 0.973 482 G CA -0.424 44.639 45.100 -0.062 0.000 0.774 482 G HN 0.625 nan 8.290 nan 0.000 0.422 483 G N 2.537 111.272 108.800 -0.108 0.000 2.494 483 G HA2 0.802 4.762 3.960 0.000 0.000 0.270 483 G HA3 0.802 4.762 3.960 0.000 0.000 0.270 483 G C -2.046 172.822 174.900 -0.053 0.000 1.423 483 G CA -0.554 44.487 45.100 -0.097 0.000 1.055 483 G HN 0.707 nan 8.290 nan 0.000 0.536 484 P HA 0.233 nan 4.420 nan 0.000 0.281 484 P C -1.122 176.041 177.300 -0.228 0.000 1.252 484 P CA -0.362 62.676 63.100 -0.103 0.000 0.778 484 P CB 1.267 33.056 31.700 0.147 0.000 0.895 485 D N 2.934 123.083 120.400 -0.419 0.000 2.456 485 D HA 0.132 4.772 4.640 0.000 0.000 0.219 485 D C 1.046 177.120 176.300 -0.378 0.000 1.126 485 D CA -0.164 53.652 54.000 -0.307 0.000 0.890 485 D CB 0.468 41.125 40.800 -0.239 0.000 1.025 485 D HN 0.195 nan 8.370 nan 0.000 0.511 486 L N 2.602 123.707 121.223 -0.197 0.000 2.044 486 L HA -0.108 4.232 4.340 0.000 0.000 0.205 486 L C 2.454 179.295 176.870 -0.049 0.000 1.075 486 L CA 0.516 55.311 54.840 -0.076 0.000 0.747 486 L CB -0.437 41.648 42.059 0.043 0.000 0.903 486 L HN 0.243 nan 8.230 nan 0.000 0.435 487 V N -0.180 119.706 119.914 -0.047 0.000 2.546 487 V HA -0.284 3.836 4.120 0.000 0.000 0.254 487 V C 2.445 178.517 176.094 -0.037 0.000 1.076 487 V CA 1.855 64.137 62.300 -0.030 0.000 1.087 487 V CB -0.729 31.077 31.823 -0.029 0.000 0.674 487 V HN 0.430 nan 8.190 nan 0.000 0.470 488 R N -1.135 119.322 120.500 -0.073 0.000 2.419 488 R HA 0.296 4.636 4.340 0.000 0.000 0.235 488 R C 1.379 177.637 176.300 -0.071 0.000 0.899 488 R CA 0.639 56.700 56.100 -0.066 0.000 1.048 488 R CB 0.928 31.180 30.300 -0.080 0.000 1.182 488 R HN 0.534 nan 8.270 nan 0.000 0.544 489 G N 2.184 110.911 108.800 -0.121 0.000 2.272 489 G HA2 -0.199 3.761 3.960 0.000 0.000 0.280 489 G HA3 -0.199 3.761 3.960 0.000 0.000 0.280 489 G C -0.162 174.655 174.900 -0.138 0.000 1.067 489 G CA 0.128 45.190 45.100 -0.063 0.000 0.902 489 G HN 0.176 nan 8.290 nan 0.000 0.500 490 I N -0.637 119.675 120.570 -0.430 0.000 2.433 490 I HA 0.715 4.886 4.170 0.000 0.000 0.292 490 I C -0.153 175.614 176.117 -0.583 0.000 1.001 490 I CA -0.862 60.259 61.300 -0.299 0.000 1.119 490 I CB 1.276 39.175 38.000 -0.169 0.000 1.289 490 I HN -0.025 nan 8.210 nan 0.000 0.438 491 F N 4.666 124.624 119.950 0.013 0.000 2.588 491 F HA 0.552 5.079 4.527 0.000 0.000 0.314 491 F C -2.237 173.573 175.800 0.017 0.000 1.069 491 F CA -2.361 55.652 58.000 0.020 0.000 0.931 491 F CB 1.451 40.464 39.000 0.020 0.000 1.260 491 F HN 0.218 nan 8.300 nan 0.000 0.465 492 P HA 0.046 nan 4.420 nan 0.000 0.265 492 P C -0.283 177.083 177.300 0.109 0.000 1.187 492 P CA 0.022 63.197 63.100 0.125 0.000 0.766 492 P CB 0.324 32.100 31.700 0.127 0.000 0.820 493 T N -0.183 114.408 114.554 0.063 0.000 2.902 493 T HA 0.768 5.118 4.350 0.000 0.000 0.280 493 T C -0.298 174.427 174.700 0.041 0.000 0.992 493 T CA -0.625 61.499 62.100 0.040 0.000 1.015 493 T CB 1.259 70.127 68.868 -0.001 0.000 1.044 493 T HN 0.474 nan 8.240 nan 0.000 0.520 494 A N 0.637 123.478 122.820 0.035 0.000 2.609 494 A HA 0.765 5.085 4.320 0.000 0.000 0.291 494 A C -1.278 176.332 177.584 0.043 0.000 1.096 494 A CA -0.808 51.257 52.037 0.047 0.000 0.684 494 A CB 1.696 20.728 19.000 0.053 0.000 1.282 494 A HN 0.958 nan 8.150 nan 0.000 0.412 495 V N 0.986 120.939 119.914 0.065 0.000 2.841 495 V HA 0.555 4.675 4.120 0.000 0.000 0.310 495 V C -0.917 175.237 176.094 0.099 0.000 1.090 495 V CA -0.304 62.038 62.300 0.070 0.000 0.930 495 V CB 1.941 33.809 31.823 0.076 0.000 1.014 495 V HN 0.750 nan 8.190 nan 0.000 0.425 496 I N 4.815 125.443 120.570 0.096 0.000 2.509 496 I HA 0.584 4.754 4.170 0.000 0.000 0.293 496 I C -1.012 175.183 176.117 0.130 0.000 1.020 496 I CA -0.626 60.760 61.300 0.144 0.000 1.088 496 I CB 2.107 40.187 38.000 0.133 0.000 1.267 496 I HN 0.412 nan 8.210 nan 0.000 0.430 497 I N 4.586 125.259 120.570 0.172 0.000 2.466 497 I HA 0.431 4.601 4.170 0.000 0.000 0.289 497 I C -1.318 174.869 176.117 0.117 0.000 1.026 497 I CA -0.567 60.813 61.300 0.135 0.000 1.078 497 I CB 1.832 39.949 38.000 0.194 0.000 1.249 497 I HN 0.541 nan 8.210 nan 0.000 0.429 498 D N 4.356 124.715 120.400 -0.068 0.000 2.781 498 D HA 0.478 5.118 4.640 0.000 0.000 0.295 498 D C 0.813 176.557 176.300 -0.926 0.000 1.143 498 D CA -0.633 53.160 54.000 -0.346 0.000 1.076 498 D CB 0.956 41.725 40.800 -0.052 0.000 1.444 498 D HN 0.392 nan 8.370 nan 0.000 0.567 499 A N -0.453 121.738 122.820 -1.050 0.000 2.084 499 A HA -0.205 4.115 4.320 0.000 0.000 0.221 499 A C 1.402 178.873 177.584 -0.188 0.000 1.161 499 A CA 1.851 53.440 52.037 -0.747 0.000 0.653 499 A CB -0.799 18.061 19.000 -0.234 0.000 0.802 499 A HN 0.541 nan 8.150 nan 0.000 0.457 500 D N -1.310 119.007 120.400 -0.139 0.000 2.289 500 D HA 0.317 4.957 4.640 0.000 0.000 0.207 500 D C 1.161 177.405 176.300 -0.094 0.000 0.966 500 D CA 1.438 55.407 54.000 -0.053 0.000 0.868 500 D CB 0.399 41.168 40.800 -0.052 0.000 0.943 500 D HN 0.597 nan 8.370 nan 0.000 0.514 501 G N -0.279 108.435 108.800 -0.144 0.000 2.315 501 G HA2 0.315 4.275 3.960 0.000 0.000 0.296 501 G HA3 0.315 4.275 3.960 0.000 0.000 0.296 501 G C -1.534 173.248 174.900 -0.197 0.000 1.289 501 G CA -0.289 44.572 45.100 -0.399 0.000 0.996 501 G HN 0.281 nan 8.290 nan 0.000 0.487 502 A N -1.031 121.672 122.820 -0.196 0.000 2.304 502 A HA 0.880 5.200 4.320 0.000 0.000 0.323 502 A C -0.436 177.121 177.584 -0.046 0.000 1.195 502 A CA -0.490 51.512 52.037 -0.059 0.000 0.826 502 A CB 1.819 20.809 19.000 -0.017 0.000 1.184 502 A HN 1.838 nan 8.150 nan 0.000 0.496 503 V N 2.384 122.294 119.914 -0.007 0.000 2.841 503 V HA 0.257 4.377 4.120 0.000 0.000 0.310 503 V C -0.932 175.168 176.094 0.011 0.000 1.090 503 V CA -0.887 61.409 62.300 -0.007 0.000 0.930 503 V CB 2.259 34.074 31.823 -0.013 0.000 1.014 503 V HN 0.969 nan 8.190 nan 0.000 0.425 504 D N 2.801 123.204 120.400 0.006 0.000 2.401 504 D HA 0.159 4.799 4.640 0.000 0.000 0.254 504 D C -0.104 176.199 176.300 0.006 0.000 1.192 504 D CA 0.213 54.218 54.000 0.008 0.000 0.885 504 D CB 1.748 42.549 40.800 0.002 0.000 1.147 504 D HN 0.247 nan 8.370 nan 0.000 0.478 505 V N 5.671 125.592 119.914 0.011 0.000 2.529 505 V HA 0.070 4.191 4.120 0.000 0.000 0.292 505 V C -1.789 174.302 176.094 -0.004 0.000 1.028 505 V CA -1.163 61.139 62.300 0.003 0.000 1.074 505 V CB 0.377 32.205 31.823 0.008 0.000 0.958 505 V HN 0.400 nan 8.190 nan 0.000 0.481 506 P HA 0.134 nan 4.420 nan 0.000 0.271 506 P C 0.865 178.146 177.300 -0.031 0.000 1.218 506 P CA -0.382 62.707 63.100 -0.018 0.000 0.780 506 P CB 0.522 32.207 31.700 -0.024 0.000 0.901 507 E N 0.583 120.769 120.200 -0.024 0.000 2.204 507 E HA -0.162 4.188 4.350 0.000 0.000 0.195 507 E C 1.138 177.656 176.600 -0.137 0.000 0.990 507 E CA 1.196 57.570 56.400 -0.043 0.000 0.821 507 E CB -0.659 29.056 29.700 0.025 0.000 0.750 507 E HN 0.266 nan 8.360 nan 0.000 0.477 508 S N 1.544 117.180 115.700 -0.106 0.000 2.369 508 S HA -0.286 4.184 4.470 0.000 0.000 0.225 508 S C 1.984 176.491 174.600 -0.155 0.000 1.043 508 S CA 1.825 59.948 58.200 -0.129 0.000 1.074 508 S CB -0.445 62.708 63.200 -0.077 0.000 0.962 508 S HN 0.313 nan 8.310 nan 0.000 0.433 509 R N 0.616 121.049 120.500 -0.112 0.000 2.120 509 R HA 0.049 4.389 4.340 0.000 0.000 0.234 509 R C 2.129 178.353 176.300 -0.126 0.000 1.123 509 R CA 1.030 57.068 56.100 -0.103 0.000 0.975 509 R CB -0.298 29.960 30.300 -0.070 0.000 0.866 509 R HN 0.436 nan 8.270 nan 0.000 0.446 510 I N -0.009 120.476 120.570 -0.142 0.000 2.193 510 I HA -0.169 4.001 4.170 0.000 0.000 0.240 510 I C 2.472 178.402 176.117 -0.312 0.000 1.084 510 I CA 1.144 62.358 61.300 -0.143 0.000 1.365 510 I CB -0.349 37.615 38.000 -0.059 0.000 1.064 510 I HN 0.216 nan 8.210 nan 0.000 0.410 511 A N 0.386 122.825 122.820 -0.636 0.000 1.892 511 A HA -0.311 4.009 4.320 0.000 0.000 0.218 511 A C 2.284 179.527 177.584 -0.568 0.000 1.188 511 A CA 2.256 53.527 52.037 -1.277 0.000 0.631 511 A CB -0.806 17.371 19.000 -1.371 0.000 0.822 511 A HN 0.533 nan 8.150 nan 0.000 0.447 512 E N -0.139 119.861 120.200 -0.333 0.000 2.012 512 E HA -0.213 4.137 4.350 0.000 0.000 0.197 512 E C 1.976 178.496 176.600 -0.133 0.000 1.007 512 E CA 1.464 57.756 56.400 -0.180 0.000 0.816 512 E CB -0.328 29.290 29.700 -0.137 0.000 0.762 512 E HN 0.574 nan 8.360 nan 0.000 0.451 513 L N 0.471 121.621 121.223 -0.121 0.000 2.089 513 L HA -0.274 4.066 4.340 0.000 0.000 0.213 513 L C 2.699 179.531 176.870 -0.063 0.000 1.079 513 L CA 1.256 56.048 54.840 -0.080 0.000 0.758 513 L CB -0.570 41.453 42.059 -0.061 0.000 0.891 513 L HN 0.326 nan 8.230 nan 0.000 0.433 514 A N -0.081 122.707 122.820 -0.055 0.000 1.858 514 A HA -0.216 4.104 4.320 0.000 0.000 0.216 514 A C 2.366 179.955 177.584 0.008 0.000 1.190 514 A CA 1.545 53.603 52.037 0.035 0.000 0.617 514 A CB -0.502 18.617 19.000 0.197 0.000 0.827 514 A HN 0.317 nan 8.150 nan 0.000 0.443 515 R N -0.635 119.867 120.500 0.003 0.000 2.120 515 R HA -0.066 4.274 4.340 0.000 0.000 0.234 515 R C 2.452 178.727 176.300 -0.041 0.000 1.123 515 R CA 0.979 57.083 56.100 0.006 0.000 0.975 515 R CB -0.459 29.848 30.300 0.011 0.000 0.866 515 R HN 0.546 nan 8.270 nan 0.000 0.446 516 A N 1.830 124.615 122.820 -0.059 0.000 1.865 516 A HA -0.178 4.142 4.320 0.000 0.000 0.217 516 A C 2.099 179.624 177.584 -0.098 0.000 1.191 516 A CA 1.358 53.354 52.037 -0.068 0.000 0.623 516 A CB -0.464 18.497 19.000 -0.065 0.000 0.826 516 A HN 0.116 nan 8.150 nan 0.000 0.444 517 I N 0.061 120.548 120.570 -0.138 0.000 2.163 517 I HA -0.259 3.911 4.170 0.000 0.000 0.243 517 I C 2.478 178.408 176.117 -0.312 0.000 1.085 517 I CA 1.483 62.639 61.300 -0.239 0.000 1.347 517 I CB -1.303 36.492 38.000 -0.342 0.000 1.044 517 I HN 0.331 nan 8.210 nan 0.000 0.408 518 I N 1.028 121.433 120.570 -0.275 0.000 2.163 518 I HA -0.290 3.880 4.170 0.000 0.000 0.243 518 I C 2.584 178.641 176.117 -0.100 0.000 1.085 518 I CA 1.608 62.791 61.300 -0.195 0.000 1.347 518 I CB -0.515 37.463 38.000 -0.037 0.000 1.044 518 I HN 0.276 nan 8.210 nan 0.000 0.408 519 E N 0.918 121.075 120.200 -0.071 0.000 2.031 519 E HA -0.209 4.141 4.350 0.000 0.000 0.193 519 E C 2.324 178.894 176.600 -0.049 0.000 0.994 519 E CA 1.903 58.277 56.400 -0.044 0.000 0.800 519 E CB -0.180 29.500 29.700 -0.034 0.000 0.752 519 E HN 0.551 nan 8.360 nan 0.000 0.447 520 S N 1.033 116.693 115.700 -0.067 0.000 2.368 520 S HA -0.170 4.300 4.470 0.000 0.000 0.225 520 S C 1.985 176.552 174.600 -0.054 0.000 1.030 520 S CA 0.906 59.072 58.200 -0.058 0.000 0.999 520 S CB -0.246 62.915 63.200 -0.065 0.000 0.844 520 S HN 0.130 nan 8.310 nan 0.000 0.459 521 R N 0.923 121.374 120.500 -0.081 0.000 2.148 521 R HA 0.201 4.541 4.340 0.000 0.000 0.223 521 R C 1.463 177.753 176.300 -0.018 0.000 1.088 521 R CA 0.522 56.590 56.100 -0.053 0.000 0.985 521 R CB -0.332 29.916 30.300 -0.087 0.000 0.880 521 R HN 0.372 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.687 115.700 -0.022 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 522 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517