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 1hkx_1_L DATA FIRST_RESID 341 DATA SEQUENCE EDTKVRKQEI IKVTEQLIEA ISNGDFESYT KMCDPGMTAF EPEALGNLVE DATA SEQUENCE GLDFHRFYFE NLWSRNSKPV HTTILNPHIH LMGDESACIA YIRITQYLDA DATA SEQUENCE GGIPRTAQSE ETRVWHRRDG KWQIVHFHRS GAPSV 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 341 E HA 0.000 nan 4.350 nan 0.000 0.291 341 E C 0.000 176.593 176.600 -0.011 0.000 1.382 341 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 341 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 342 D N 0.591 120.988 120.400 -0.006 0.000 2.123 342 D HA -0.145 4.495 4.640 0.000 0.000 0.200 342 D C 1.707 178.005 176.300 -0.003 0.000 0.976 342 D CA 2.156 56.155 54.000 -0.002 0.000 0.831 342 D CB -0.818 39.984 40.800 0.004 0.000 0.974 342 D HN 0.382 nan 8.370 nan 0.000 0.469 343 T N -0.495 114.055 114.554 -0.005 0.000 2.746 343 T HA -0.180 4.170 4.350 0.000 0.000 0.267 343 T C 1.883 176.566 174.700 -0.028 0.000 1.039 343 T CA 0.969 63.062 62.100 -0.011 0.000 1.142 343 T CB -0.232 68.629 68.868 -0.010 0.000 0.866 343 T HN -0.090 nan 8.240 nan 0.000 0.444 344 K N 1.107 121.489 120.400 -0.030 0.000 2.089 344 K HA -0.084 4.236 4.320 0.000 0.000 0.210 344 K C 2.228 178.801 176.600 -0.045 0.000 1.048 344 K CA 1.322 57.584 56.287 -0.041 0.000 0.926 344 K CB -0.914 31.566 32.500 -0.034 0.000 0.714 344 K HN 0.425 nan 8.250 nan 0.000 0.448 345 V N 0.955 120.849 119.914 -0.033 0.000 2.488 345 V HA -0.130 3.990 4.120 0.000 0.000 0.246 345 V C 2.517 178.588 176.094 -0.038 0.000 1.046 345 V CA 1.394 63.674 62.300 -0.032 0.000 1.053 345 V CB -0.351 31.462 31.823 -0.017 0.000 0.679 345 V HN 0.296 nan 8.190 nan 0.000 0.458 346 R N 0.250 120.734 120.500 -0.026 0.000 2.066 346 R HA -0.113 4.227 4.340 0.000 0.000 0.232 346 R C 2.426 178.664 176.300 -0.103 0.000 1.131 346 R CA 1.272 57.358 56.100 -0.024 0.000 0.955 346 R CB -0.346 29.963 30.300 0.016 0.000 0.851 346 R HN 0.460 nan 8.270 nan 0.000 0.432 347 K N 0.655 120.996 120.400 -0.098 0.000 2.032 347 K HA -0.238 4.082 4.320 0.000 0.000 0.209 347 K C 2.188 178.692 176.600 -0.160 0.000 1.048 347 K CA 1.586 57.793 56.287 -0.134 0.000 0.927 347 K CB -0.123 32.313 32.500 -0.106 0.000 0.712 347 K HN -0.002 nan 8.250 nan 0.000 0.441 348 Q N 1.519 121.244 119.800 -0.124 0.000 2.226 348 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 348 Q C 1.704 177.610 176.000 -0.156 0.000 0.975 348 Q CA 1.720 57.449 55.803 -0.124 0.000 0.866 348 Q CB -0.039 28.647 28.738 -0.086 0.000 0.915 348 Q HN 0.233 nan 8.270 nan 0.000 0.440 349 E N -0.080 120.020 120.200 -0.167 0.000 2.106 349 E HA -0.108 4.242 4.350 0.000 0.000 0.192 349 E C 1.541 177.899 176.600 -0.403 0.000 0.984 349 E CA 1.371 57.654 56.400 -0.195 0.000 0.806 349 E CB -0.308 29.339 29.700 -0.090 0.000 0.750 349 E HN 0.586 nan 8.360 nan 0.000 0.458 350 I N 0.263 120.523 120.570 -0.517 0.000 2.546 350 I HA -0.137 4.034 4.170 0.000 0.000 0.255 350 I C 2.050 177.869 176.117 -0.497 0.000 1.163 350 I CA 0.597 61.450 61.300 -0.745 0.000 1.457 350 I CB -0.116 37.500 38.000 -0.641 0.000 1.092 350 I HN 0.154 nan 8.210 nan 0.000 0.434 351 I N 0.555 120.937 120.570 -0.314 0.000 2.546 351 I HA -0.236 3.934 4.170 0.000 0.000 0.255 351 I C 2.485 178.473 176.117 -0.216 0.000 1.163 351 I CA 0.998 62.160 61.300 -0.230 0.000 1.457 351 I CB -0.205 37.690 38.000 -0.174 0.000 1.092 351 I HN 0.139 nan 8.210 nan 0.000 0.434 352 K N 1.197 121.462 120.400 -0.224 0.000 2.031 352 K HA -0.109 4.211 4.320 0.000 0.000 0.205 352 K C 1.965 178.460 176.600 -0.175 0.000 1.049 352 K CA 1.583 57.770 56.287 -0.167 0.000 0.939 352 K CB -0.348 32.073 32.500 -0.132 0.000 0.717 352 K HN 0.253 nan 8.250 nan 0.000 0.438 353 V N -1.490 118.244 119.914 -0.300 0.000 2.343 353 V HA -0.207 3.913 4.120 0.000 0.000 0.247 353 V C 1.925 177.943 176.094 -0.127 0.000 1.051 353 V CA 2.284 64.401 62.300 -0.305 0.000 1.036 353 V CB -1.468 29.929 31.823 -0.710 0.000 0.654 353 V HN 0.233 nan 8.190 nan 0.000 0.451 354 T N 0.473 114.945 114.554 -0.135 0.000 2.665 354 T HA -0.237 4.113 4.350 0.000 0.000 0.268 354 T C 1.852 176.577 174.700 0.041 0.000 1.035 354 T CA 2.336 64.521 62.100 0.141 0.000 1.151 354 T CB -0.402 68.487 68.868 0.036 0.000 0.862 354 T HN 0.691 nan 8.240 nan 0.000 0.438 355 E N 0.646 120.810 120.200 -0.060 0.000 2.110 355 E HA -0.139 4.211 4.350 0.000 0.000 0.193 355 E C 2.523 179.126 176.600 0.004 0.000 0.988 355 E CA 0.878 57.245 56.400 -0.055 0.000 0.804 355 E CB -0.094 29.557 29.700 -0.082 0.000 0.745 355 E HN 0.559 nan 8.360 nan 0.000 0.458 356 Q N 0.311 120.122 119.800 0.018 0.000 2.079 356 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 356 Q C 2.313 178.382 176.000 0.115 0.000 0.974 356 Q CA 0.810 56.646 55.803 0.054 0.000 0.840 356 Q CB -0.080 28.682 28.738 0.040 0.000 0.898 356 Q HN 0.193 nan 8.270 nan 0.000 0.430 357 L N 0.778 122.100 121.223 0.166 0.000 2.012 357 L HA -0.215 4.125 4.340 0.000 0.000 0.210 357 L C 2.009 179.003 176.870 0.206 0.000 1.073 357 L CA 1.679 56.659 54.840 0.234 0.000 0.748 357 L CB -0.280 41.955 42.059 0.292 0.000 0.891 357 L HN 0.222 nan 8.230 nan 0.000 0.431 358 I N -0.692 119.959 120.570 0.135 0.000 2.286 358 I HA -0.290 3.880 4.170 0.000 0.000 0.248 358 I C 2.404 178.568 176.117 0.078 0.000 1.115 358 I CA 1.412 62.765 61.300 0.088 0.000 1.392 358 I CB -0.409 37.615 38.000 0.040 0.000 1.065 358 I HN 0.391 nan 8.210 nan 0.000 0.418 359 E N 0.966 121.212 120.200 0.077 0.000 2.058 359 E HA -0.238 4.112 4.350 0.000 0.000 0.194 359 E C 2.366 179.035 176.600 0.116 0.000 0.997 359 E CA 1.432 57.876 56.400 0.073 0.000 0.801 359 E CB -0.206 29.531 29.700 0.063 0.000 0.746 359 E HN 0.521 nan 8.360 nan 0.000 0.450 360 A N 1.040 123.962 122.820 0.171 0.000 1.902 360 A HA -0.179 4.141 4.320 0.000 0.000 0.217 360 A C 2.156 179.932 177.584 0.321 0.000 1.181 360 A CA 1.073 53.263 52.037 0.255 0.000 0.623 360 A CB -0.574 18.606 19.000 0.300 0.000 0.818 360 A HN 0.136 nan 8.150 nan 0.000 0.443 361 I N -0.341 120.383 120.570 0.257 0.000 2.076 361 I HA -0.268 3.902 4.170 0.000 0.000 0.237 361 I C 2.800 178.866 176.117 -0.085 0.000 1.059 361 I CA 1.646 62.973 61.300 0.046 0.000 1.317 361 I CB -0.465 37.526 38.000 -0.014 0.000 1.037 361 I HN 0.259 nan 8.210 nan 0.000 0.398 362 S N 0.725 116.415 115.700 -0.017 0.000 2.368 362 S HA -0.271 4.199 4.470 0.000 0.000 0.226 362 S C 1.655 176.264 174.600 0.015 0.000 1.044 362 S CA 2.210 60.398 58.200 -0.019 0.000 1.062 362 S CB -0.889 62.317 63.200 0.009 0.000 0.931 362 S HN 0.475 nan 8.310 nan 0.000 0.440 363 N N 0.257 119.001 118.700 0.073 0.000 2.104 363 N HA -0.006 4.734 4.740 0.000 0.000 0.190 363 N C 1.336 176.939 175.510 0.156 0.000 1.024 363 N CA 0.745 53.860 53.050 0.109 0.000 0.853 363 N CB -0.119 38.446 38.487 0.130 0.000 1.008 363 N HN 0.563 nan 8.380 nan 0.000 0.424 364 G N 0.525 109.447 108.800 0.203 0.000 2.168 364 G HA2 -0.210 3.750 3.960 0.000 0.000 0.197 364 G HA3 -0.210 3.750 3.960 0.000 0.000 0.197 364 G C -0.450 174.808 174.900 0.597 0.000 0.997 364 G CA -0.178 45.123 45.100 0.336 0.000 0.658 364 G HN 0.360 nan 8.290 nan 0.000 0.513 365 D N 0.086 120.781 120.400 0.491 0.000 2.344 365 D HA 0.314 4.954 4.640 0.000 0.000 0.253 365 D C 0.917 177.509 176.300 0.487 0.000 1.255 365 D CA -0.540 53.709 54.000 0.414 0.000 0.894 365 D CB 0.107 41.065 40.800 0.263 0.000 1.067 365 D HN 0.030 nan 8.370 nan 0.000 0.492 366 F N 3.799 123.869 119.950 0.201 0.000 2.512 366 F HA 0.010 4.537 4.527 0.000 0.000 0.296 366 F C 1.845 177.626 175.800 -0.032 0.000 1.110 366 F CA 0.456 58.356 58.000 -0.166 0.000 1.446 366 F CB 0.429 39.327 39.000 -0.170 0.000 1.092 366 F HN 0.342 nan 8.300 nan 0.000 0.554 367 E N -0.056 120.172 120.200 0.047 0.000 2.072 367 E HA -0.141 4.209 4.350 0.000 0.000 0.191 367 E C 2.388 178.937 176.600 -0.084 0.000 0.985 367 E CA 1.398 57.773 56.400 -0.041 0.000 0.801 367 E CB -0.636 29.089 29.700 0.042 0.000 0.750 367 E HN 0.304 nan 8.360 nan 0.000 0.452 368 S N 0.742 116.444 115.700 0.004 0.000 2.356 368 S HA -0.169 4.301 4.470 0.000 0.000 0.223 368 S C 1.850 176.432 174.600 -0.030 0.000 1.032 368 S CA 1.086 59.300 58.200 0.023 0.000 1.005 368 S CB -0.564 62.698 63.200 0.102 0.000 0.867 368 S HN 0.294 nan 8.310 nan 0.000 0.449 369 Y N 2.960 123.166 120.300 -0.157 0.000 2.069 369 Y HA -0.303 4.247 4.550 0.000 0.000 0.278 369 Y C 2.932 178.636 175.900 -0.328 0.000 1.175 369 Y CA 2.088 60.048 58.100 -0.233 0.000 1.134 369 Y CB -1.251 36.950 38.460 -0.431 0.000 0.965 369 Y HN 0.451 nan 8.280 nan 0.000 0.498 370 T N -2.003 112.191 114.554 -0.601 0.000 2.720 370 T HA -0.231 4.119 4.350 0.000 0.000 0.268 370 T C 1.806 176.320 174.700 -0.310 0.000 1.037 370 T CA 1.870 63.653 62.100 -0.529 0.000 1.144 370 T CB -0.487 68.078 68.868 -0.505 0.000 0.864 370 T HN 0.369 nan 8.240 nan 0.000 0.444 371 K N 0.893 121.165 120.400 -0.214 0.000 2.147 371 K HA 0.085 4.405 4.320 0.000 0.000 0.205 371 K C 2.207 178.766 176.600 -0.069 0.000 1.049 371 K CA 1.509 57.732 56.287 -0.106 0.000 0.936 371 K CB -0.317 32.148 32.500 -0.060 0.000 0.722 371 K HN 0.456 nan 8.250 nan 0.000 0.446 372 M N -0.149 119.389 119.600 -0.103 0.000 2.502 372 M HA 0.042 4.522 4.480 0.000 0.000 0.243 372 M C 0.007 176.260 176.300 -0.079 0.000 1.130 372 M CA 0.065 55.372 55.300 0.012 0.000 1.055 372 M CB 0.450 33.097 32.600 0.079 0.000 1.457 372 M HN -0.000 nan 8.290 nan 0.000 0.488 373 C N 1.502 120.649 119.300 -0.255 0.000 2.329 373 C HA 0.348 4.808 4.460 0.000 0.000 0.329 373 C C 0.309 175.225 174.990 -0.124 0.000 1.275 373 C CA -1.569 57.285 59.018 -0.273 0.000 1.726 373 C CB 0.703 28.143 27.740 -0.500 0.000 2.291 373 C HN 0.332 nan 8.230 nan 0.000 0.514 374 D N 3.250 123.616 120.400 -0.056 0.000 2.389 374 D HA 0.113 4.753 4.640 0.000 0.000 0.247 374 D C -1.449 174.842 176.300 -0.015 0.000 1.128 374 D CA -1.279 52.713 54.000 -0.013 0.000 0.884 374 D CB 1.463 42.269 40.800 0.010 0.000 1.194 374 D HN 0.224 nan 8.370 nan 0.000 0.441 375 P HA -0.096 nan 4.420 nan 0.000 0.217 375 P C 0.990 178.304 177.300 0.023 0.000 1.151 375 P CA 1.371 64.478 63.100 0.012 0.000 0.849 375 P CB 0.155 31.860 31.700 0.009 0.000 0.787 376 G N -1.663 107.140 108.800 0.005 0.000 3.181 376 G HA2 0.015 3.975 3.960 0.000 0.000 0.219 376 G HA3 0.015 3.975 3.960 0.000 0.000 0.219 376 G C 0.424 175.328 174.900 0.007 0.000 1.182 376 G CA -0.349 44.751 45.100 -0.001 0.000 0.791 376 G HN 0.227 nan 8.290 nan 0.000 0.537 377 M N 1.864 121.481 119.600 0.028 0.000 2.286 377 M HA 0.050 4.530 4.480 0.000 0.000 0.365 377 M C -0.557 175.782 176.300 0.064 0.000 1.443 377 M CA 0.842 56.174 55.300 0.053 0.000 0.951 377 M CB 0.307 32.948 32.600 0.068 0.000 1.961 377 M HN -0.035 nan 8.290 nan 0.000 0.468 378 T N 4.658 119.240 114.554 0.047 0.000 2.824 378 T HA 0.802 5.152 4.350 0.000 0.000 0.280 378 T C -0.987 173.672 174.700 -0.069 0.000 0.995 378 T CA -0.513 61.578 62.100 -0.015 0.000 1.009 378 T CB 1.152 69.977 68.868 -0.071 0.000 0.955 378 T HN 0.804 nan 8.240 nan 0.000 0.452 379 A N 3.286 125.931 122.820 -0.292 0.000 2.539 379 A HA 0.817 5.137 4.320 0.000 0.000 0.296 379 A C -1.593 175.638 177.584 -0.588 0.000 1.073 379 A CA -0.651 50.996 52.037 -0.650 0.000 0.700 379 A CB 1.226 19.683 19.000 -0.905 0.000 1.296 379 A HN 0.824 nan 8.150 nan 0.000 0.405 380 F N 1.188 120.791 119.950 -0.577 0.000 2.460 380 F HA 0.502 5.029 4.527 0.000 0.000 0.341 380 F C 0.304 175.916 175.800 -0.313 0.000 1.130 380 F CA -0.169 57.571 58.000 -0.432 0.000 0.962 380 F CB 1.741 40.330 39.000 -0.684 0.000 1.171 380 F HN 0.796 nan 8.300 nan 0.000 0.436 381 E N 3.589 123.807 120.200 0.031 0.000 2.392 381 E HA 0.361 4.711 4.350 0.000 0.000 0.279 381 E C -2.747 173.893 176.600 0.067 0.000 0.964 381 E CA -2.240 54.205 56.400 0.074 0.000 0.777 381 E CB 2.044 31.816 29.700 0.120 0.000 1.249 381 E HN 0.103 nan 8.360 nan 0.000 0.449 382 P HA -0.170 nan 4.420 nan 0.000 0.220 382 P C 0.317 177.658 177.300 0.070 0.000 1.144 382 P CA 1.210 64.340 63.100 0.049 0.000 0.800 382 P CB 0.188 31.911 31.700 0.039 0.000 0.772 383 E N -1.060 119.194 120.200 0.091 0.000 2.435 383 E HA 0.072 4.422 4.350 0.000 0.000 0.195 383 E C 1.773 178.558 176.600 0.308 0.000 1.029 383 E CA 0.572 57.076 56.400 0.173 0.000 0.865 383 E CB -0.780 28.948 29.700 0.046 0.000 0.833 383 E HN 0.163 nan 8.360 nan 0.000 0.510 384 A N 0.466 123.378 122.820 0.153 0.000 2.251 384 A HA 0.148 4.468 4.320 0.000 0.000 0.209 384 A C 0.636 178.223 177.584 0.006 0.000 1.187 384 A CA -0.136 51.886 52.037 -0.026 0.000 0.823 384 A CB -0.550 18.284 19.000 -0.277 0.000 0.846 384 A HN 0.276 nan 8.150 nan 0.000 0.486 385 L N -2.097 119.156 121.223 0.050 0.000 3.742 385 L HA -0.324 4.016 4.340 0.000 0.000 0.431 385 L C 1.224 178.093 176.870 -0.002 0.000 1.220 385 L CA 0.385 55.242 54.840 0.028 0.000 0.863 385 L CB -2.351 39.732 42.059 0.040 0.000 1.751 385 L HN 0.898 nan 8.230 nan 0.000 0.922 386 G N -1.925 106.865 108.800 -0.016 0.000 2.175 386 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 386 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 386 G C 0.204 175.117 174.900 0.023 0.000 0.982 386 G CA 0.235 45.310 45.100 -0.041 0.000 0.641 386 G HN 0.473 nan 8.290 nan 0.000 0.527 387 N N 0.246 118.963 118.700 0.029 0.000 2.456 387 N HA 0.416 5.156 4.740 0.000 0.000 0.288 387 N C -0.158 175.368 175.510 0.027 0.000 1.059 387 N CA -0.507 52.556 53.050 0.021 0.000 0.946 387 N CB 1.868 40.309 38.487 -0.077 0.000 1.150 387 N HN 0.269 nan 8.380 nan 0.000 0.479 388 L N 3.107 124.314 121.223 -0.027 0.000 2.385 388 L HA 0.186 4.526 4.340 0.000 0.000 0.281 388 L C -0.489 176.186 176.870 -0.325 0.000 1.106 388 L CA -0.377 54.239 54.840 -0.374 0.000 0.856 388 L CB 0.297 42.065 42.059 -0.485 0.000 1.186 388 L HN 0.139 nan 8.230 nan 0.000 0.453 389 V N 4.875 124.560 119.914 -0.381 0.000 2.785 389 V HA 0.309 4.429 4.120 0.000 0.000 0.300 389 V C -0.024 175.939 176.094 -0.219 0.000 1.062 389 V CA -0.545 61.527 62.300 -0.381 0.000 1.029 389 V CB 1.784 33.205 31.823 -0.669 0.000 1.024 389 V HN 0.738 nan 8.190 nan 0.000 0.477 390 E N 1.109 121.233 120.200 -0.127 0.000 2.234 390 E HA 0.584 4.934 4.350 0.000 0.000 0.266 390 E C -0.094 176.546 176.600 0.066 0.000 0.877 390 E CA 0.359 56.741 56.400 -0.030 0.000 0.758 390 E CB 1.720 31.390 29.700 -0.050 0.000 1.170 390 E HN 1.139 nan 8.360 nan 0.000 0.415 391 G N 2.500 111.375 108.800 0.126 0.000 2.757 391 G HA2 -0.209 3.751 3.960 0.000 0.000 0.638 391 G HA3 -0.209 3.751 3.960 0.000 0.000 0.638 391 G C 0.115 175.227 174.900 0.352 0.000 1.344 391 G CA -0.381 44.829 45.100 0.184 0.000 0.855 391 G HN 0.454 nan 8.290 nan 0.000 0.537 392 L N 0.074 121.511 121.223 0.357 0.000 2.307 392 L HA 0.069 4.409 4.340 0.000 0.000 0.211 392 L C 2.551 179.758 176.870 0.560 0.000 1.099 392 L CA 1.900 57.072 54.840 0.553 0.000 0.816 392 L CB -1.056 41.248 42.059 0.409 0.000 0.952 392 L HN 0.780 nan 8.230 nan 0.000 0.455 393 D N 0.418 121.035 120.400 0.362 0.000 2.191 393 D HA -0.306 4.334 4.640 0.000 0.000 0.195 393 D C 2.001 178.439 176.300 0.230 0.000 1.003 393 D CA 1.363 55.519 54.000 0.260 0.000 0.867 393 D CB -0.090 40.817 40.800 0.179 0.000 0.926 393 D HN 0.275 nan 8.370 nan 0.000 0.450 394 F N -0.067 119.919 119.950 0.061 0.000 2.407 394 F HA -0.079 4.448 4.527 0.000 0.000 0.299 394 F C 2.136 177.944 175.800 0.014 0.000 1.097 394 F CA 1.177 59.145 58.000 -0.053 0.000 1.422 394 F CB 0.071 38.943 39.000 -0.213 0.000 1.067 394 F HN 0.143 nan 8.300 nan 0.000 0.539 395 H N -1.027 118.338 119.070 0.492 0.000 2.547 395 H HA 0.100 4.656 4.556 0.000 0.000 0.272 395 H C 2.261 177.838 175.328 0.414 0.000 0.971 395 H CA 0.455 56.814 56.048 0.518 0.000 1.245 395 H CB -0.276 29.833 29.762 0.578 0.000 1.440 395 H HN 0.280 nan 8.280 nan 0.000 0.540 396 R N 0.877 121.494 120.500 0.195 0.000 2.094 396 R HA -0.203 4.137 4.340 0.000 0.000 0.239 396 R C 2.039 178.238 176.300 -0.169 0.000 1.137 396 R CA 1.557 57.412 56.100 -0.407 0.000 0.943 396 R CB -0.530 29.501 30.300 -0.448 0.000 0.850 396 R HN 0.151 nan 8.270 nan 0.000 0.433 397 F N 0.742 120.535 119.950 -0.261 0.000 2.111 397 F HA -0.304 4.223 4.527 0.000 0.000 0.300 397 F C 1.548 177.020 175.800 -0.547 0.000 1.088 397 F CA 1.901 59.628 58.000 -0.455 0.000 1.243 397 F CB -0.523 38.086 39.000 -0.652 0.000 0.996 397 F HN 0.120 nan 8.300 nan 0.000 0.483 398 Y N -2.240 117.920 120.300 -0.234 0.000 2.516 398 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 398 Y C 1.977 177.603 175.900 -0.458 0.000 1.131 398 Y CA 0.698 58.586 58.100 -0.353 0.000 1.281 398 Y CB -0.886 37.472 38.460 -0.169 0.000 1.013 398 Y HN 0.045 nan 8.280 nan 0.000 0.554 399 F N -0.024 119.737 119.950 -0.316 0.000 2.512 399 F HA -0.001 4.526 4.527 0.000 0.000 0.296 399 F C 1.662 177.055 175.800 -0.679 0.000 1.110 399 F CA 0.966 58.777 58.000 -0.315 0.000 1.446 399 F CB 0.158 39.033 39.000 -0.208 0.000 1.092 399 F HN 0.065 nan 8.300 nan 0.000 0.554 400 E N -1.007 118.705 120.200 -0.813 0.000 2.460 400 E HA 0.061 4.411 4.350 0.000 0.000 0.200 400 E C 0.192 175.721 176.600 -1.785 0.000 1.011 400 E CA 0.190 55.647 56.400 -1.573 0.000 0.912 400 E CB 0.060 29.280 29.700 -0.801 0.000 0.953 400 E HN 0.346 nan 8.360 nan 0.000 0.494 401 N N 0.191 118.156 118.700 -1.225 0.000 2.351 401 N HA 0.129 4.869 4.740 0.000 0.000 0.254 401 N C -0.482 174.644 175.510 -0.640 0.000 1.241 401 N CA 0.110 52.608 53.050 -0.920 0.000 0.883 401 N CB 0.931 38.788 38.487 -1.049 0.000 1.202 401 N HN -0.071 nan 8.380 nan 0.000 0.512 402 L N -0.637 120.211 121.223 -0.625 0.000 3.510 402 L HA 0.256 4.596 4.340 0.000 0.000 0.324 402 L C 0.330 177.103 176.870 -0.161 0.000 1.307 402 L CA -0.093 54.547 54.840 -0.333 0.000 1.011 402 L CB -0.519 41.359 42.059 -0.302 0.000 1.422 402 L HN 0.366 nan 8.230 nan 0.000 0.617 403 W N 1.290 122.526 121.300 -0.105 0.000 2.632 403 W HA -0.045 4.615 4.660 0.000 0.000 0.248 403 W C 1.626 178.117 176.519 -0.047 0.000 1.259 403 W CA 0.842 58.149 57.345 -0.063 0.000 1.288 403 W CB -0.877 28.555 29.460 -0.046 0.000 1.136 403 W HN 0.348 nan 8.180 nan 0.000 0.640 404 S N 1.183 116.964 115.700 0.135 0.000 3.305 404 S HA 0.072 4.542 4.470 0.000 0.000 0.248 404 S C 1.475 176.111 174.600 0.060 0.000 1.288 404 S CA -0.154 58.094 58.200 0.081 0.000 1.249 404 S CB -0.199 63.023 63.200 0.038 0.000 1.116 404 S HN 0.056 nan 8.310 nan 0.000 0.465 405 R N 2.930 123.478 120.500 0.080 0.000 2.082 405 R HA -0.088 4.252 4.340 0.000 0.000 0.228 405 R C 2.141 178.472 176.300 0.052 0.000 1.140 405 R CA 1.697 57.833 56.100 0.060 0.000 0.920 405 R CB -1.662 28.683 30.300 0.075 0.000 0.828 405 R HN 0.727 nan 8.270 nan 0.000 0.430 406 N N 0.727 119.458 118.700 0.051 0.000 2.132 406 N HA -0.175 4.565 4.740 0.000 0.000 0.191 406 N C 0.868 176.403 175.510 0.040 0.000 1.015 406 N CA 1.178 54.253 53.050 0.042 0.000 0.864 406 N CB -0.093 38.414 38.487 0.033 0.000 1.006 406 N HN 0.059 nan 8.380 nan 0.000 0.430 407 S N 0.171 115.896 115.700 0.041 0.000 3.110 407 S HA 0.028 4.498 4.470 0.000 0.000 0.253 407 S C -0.439 174.188 174.600 0.044 0.000 1.074 407 S CA 0.245 58.468 58.200 0.038 0.000 1.201 407 S CB -0.588 62.633 63.200 0.036 0.000 0.889 407 S HN 0.316 nan 8.310 nan 0.000 0.490 408 K N 1.182 121.612 120.400 0.051 0.000 2.479 408 K HA 0.133 4.453 4.320 0.000 0.000 0.320 408 K C -3.389 173.255 176.600 0.074 0.000 1.255 408 K CA -0.764 55.564 56.287 0.068 0.000 1.151 408 K CB 0.725 33.270 32.500 0.074 0.000 1.421 408 K HN 0.026 nan 8.250 nan 0.000 0.448 409 P HA 0.191 nan 4.420 nan 0.000 0.276 409 P C -1.206 176.161 177.300 0.111 0.000 1.230 409 P CA -0.531 62.615 63.100 0.078 0.000 0.776 409 P CB 1.050 32.786 31.700 0.060 0.000 0.888 410 V N 3.475 123.458 119.914 0.115 0.000 2.623 410 V HA 0.315 4.435 4.120 0.000 0.000 0.304 410 V C -0.815 175.374 176.094 0.159 0.000 1.054 410 V CA -0.448 61.934 62.300 0.138 0.000 0.882 410 V CB 1.606 33.484 31.823 0.091 0.000 1.002 410 V HN 0.578 nan 8.190 nan 0.000 0.424 411 H N 2.252 121.364 119.070 0.071 0.000 2.589 411 H HA 0.689 5.245 4.556 0.000 0.000 0.335 411 H C -0.333 175.031 175.328 0.060 0.000 1.019 411 H CA 0.008 56.088 56.048 0.053 0.000 1.213 411 H CB 1.665 31.452 29.762 0.042 0.000 1.472 411 H HN 0.659 nan 8.280 nan 0.000 0.508 412 T N 4.168 118.424 114.554 -0.497 0.000 2.902 412 T HA 0.470 4.820 4.350 0.000 0.000 0.283 412 T C -0.483 173.969 174.700 -0.413 0.000 1.009 412 T CA -0.596 61.320 62.100 -0.306 0.000 1.051 412 T CB 1.330 70.108 68.868 -0.151 0.000 0.999 412 T HN 0.644 nan 8.240 nan 0.000 0.474 413 T N 2.163 116.632 114.554 -0.142 0.000 2.912 413 T HA 0.565 4.915 4.350 0.000 0.000 0.299 413 T C -0.602 174.096 174.700 -0.003 0.000 1.052 413 T CA -0.551 61.514 62.100 -0.059 0.000 0.996 413 T CB 0.932 69.825 68.868 0.041 0.000 1.070 413 T HN 0.425 nan 8.240 nan 0.000 0.465 414 I N 3.453 124.010 120.570 -0.020 0.000 2.354 414 I HA 0.379 4.549 4.170 0.000 0.000 0.286 414 I C -0.611 175.532 176.117 0.044 0.000 1.007 414 I CA -0.699 60.597 61.300 -0.007 0.000 1.167 414 I CB 1.067 38.937 38.000 -0.217 0.000 1.320 414 I HN 0.294 nan 8.210 nan 0.000 0.458 415 L N 6.145 127.440 121.223 0.121 0.000 2.295 415 L HA 0.348 4.688 4.340 0.000 0.000 0.285 415 L C 0.434 177.391 176.870 0.144 0.000 1.035 415 L CA -0.541 54.363 54.840 0.107 0.000 0.806 415 L CB 1.168 43.283 42.059 0.094 0.000 1.214 415 L HN 0.710 nan 8.230 nan 0.000 0.426 416 N N 1.839 120.613 118.700 0.123 0.000 2.727 416 N HA -0.112 4.628 4.740 0.000 0.000 0.251 416 N C -2.543 173.146 175.510 0.300 0.000 1.040 416 N CA -0.041 53.119 53.050 0.184 0.000 0.712 416 N CB -0.776 37.822 38.487 0.185 0.000 0.912 416 N HN 0.281 nan 8.380 nan 0.000 0.545 417 P HA 0.102 nan 4.420 nan 0.000 0.268 417 P C -0.741 176.641 177.300 0.138 0.000 1.205 417 P CA 0.715 63.922 63.100 0.179 0.000 0.771 417 P CB 0.396 32.106 31.700 0.016 0.000 0.858 418 H N 2.341 121.436 119.070 0.042 0.000 2.840 418 H HA 0.367 4.923 4.556 0.000 0.000 0.340 418 H C -0.603 174.683 175.328 -0.071 0.000 1.004 418 H CA -0.566 55.455 56.048 -0.044 0.000 1.288 418 H CB 1.303 31.042 29.762 -0.038 0.000 1.607 418 H HN 0.226 nan 8.280 nan 0.000 0.522 419 I N 3.367 123.876 120.570 -0.102 0.000 2.493 419 I HA 0.165 4.335 4.170 0.000 0.000 0.298 419 I C 0.105 176.099 176.117 -0.204 0.000 0.998 419 I CA -0.398 60.854 61.300 -0.080 0.000 1.137 419 I CB 1.256 39.208 38.000 -0.080 0.000 1.310 419 I HN 0.506 nan 8.210 nan 0.000 0.445 420 H N 6.148 125.260 119.070 0.071 0.000 2.708 420 H HA 0.410 4.966 4.556 0.000 0.000 0.320 420 H C -1.082 174.282 175.328 0.061 0.000 0.991 420 H CA -0.769 55.320 56.048 0.069 0.000 1.243 420 H CB 1.572 31.387 29.762 0.088 0.000 1.446 420 H HN 0.169 nan 8.280 nan 0.000 0.502 421 L N 4.177 125.482 121.223 0.138 0.000 2.312 421 L HA 0.359 4.699 4.340 0.000 0.000 0.281 421 L C 0.601 177.553 176.870 0.136 0.000 1.070 421 L CA -0.095 54.812 54.840 0.113 0.000 0.805 421 L CB 0.664 42.766 42.059 0.073 0.000 1.174 421 L HN 0.637 nan 8.230 nan 0.000 0.434 422 M N 2.498 122.184 119.600 0.144 0.000 2.067 422 M HA 0.496 4.976 4.480 0.000 0.000 0.214 422 M C 0.261 176.633 176.300 0.121 0.000 0.891 422 M CA -0.280 55.096 55.300 0.126 0.000 0.697 422 M CB 1.456 34.133 32.600 0.129 0.000 1.616 422 M HN 0.781 nan 8.290 nan 0.000 0.354 423 G N 0.633 109.494 108.800 0.102 0.000 2.755 423 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 423 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 423 G C -0.221 174.742 174.900 0.105 0.000 1.427 423 G CA -0.491 44.662 45.100 0.088 0.000 0.873 423 G HN 0.683 nan 8.290 nan 0.000 0.580 424 D N 0.321 120.764 120.400 0.073 0.000 2.203 424 D HA -0.069 4.571 4.640 0.000 0.000 0.199 424 D C 2.123 178.453 176.300 0.050 0.000 0.997 424 D CA 1.849 55.887 54.000 0.062 0.000 0.863 424 D CB 0.243 41.049 40.800 0.010 0.000 0.928 424 D HN 0.489 nan 8.370 nan 0.000 0.458 425 E N -0.641 119.576 120.200 0.028 0.000 2.474 425 E HA 0.118 4.468 4.350 0.000 0.000 0.195 425 E C 0.270 176.920 176.600 0.083 0.000 1.039 425 E CA 0.103 56.461 56.400 -0.071 0.000 0.881 425 E CB 0.464 30.080 29.700 -0.140 0.000 0.970 425 E HN 0.240 nan 8.360 nan 0.000 0.486 426 S N -0.480 115.386 115.700 0.277 0.000 2.564 426 S HA 0.835 5.305 4.470 0.000 0.000 0.274 426 S C -0.739 174.066 174.600 0.342 0.000 1.124 426 S CA -0.432 57.994 58.200 0.377 0.000 0.869 426 S CB 2.645 66.020 63.200 0.292 0.000 1.105 426 S HN 0.056 nan 8.310 nan 0.000 0.472 427 A N 0.326 123.341 122.820 0.325 0.000 2.593 427 A HA 0.892 5.212 4.320 0.000 0.000 0.290 427 A C -1.169 176.576 177.584 0.267 0.000 1.126 427 A CA -0.717 51.432 52.037 0.186 0.000 0.695 427 A CB 1.339 20.281 19.000 -0.097 0.000 1.290 427 A HN 1.743 nan 8.150 nan 0.000 0.414 428 C N 1.174 120.623 119.300 0.249 0.000 2.607 428 C HA 0.732 5.192 4.460 0.000 0.000 0.350 428 C C -1.120 174.047 174.990 0.295 0.000 1.101 428 C CA -0.379 58.814 59.018 0.291 0.000 1.282 428 C CB -0.490 27.409 27.740 0.266 0.000 1.825 428 C HN 0.873 nan 8.230 nan 0.000 0.460 429 I N 5.487 126.250 120.570 0.322 0.000 2.474 429 I HA 0.787 4.957 4.170 0.000 0.000 0.294 429 I C -0.151 176.161 176.117 0.325 0.000 1.005 429 I CA -0.061 61.423 61.300 0.308 0.000 1.113 429 I CB 1.683 39.874 38.000 0.320 0.000 1.289 429 I HN 0.865 nan 8.210 nan 0.000 0.436 430 A N 7.144 130.150 122.820 0.310 0.000 2.343 430 A HA 0.776 5.096 4.320 0.000 0.000 0.308 430 A C -1.551 176.197 177.584 0.273 0.000 1.092 430 A CA -0.340 51.817 52.037 0.200 0.000 0.751 430 A CB 0.909 19.996 19.000 0.146 0.000 1.203 430 A HN 0.787 nan 8.150 nan 0.000 0.452 431 Y N 0.498 120.842 120.300 0.072 0.000 2.705 431 Y HA 0.764 5.314 4.550 0.000 0.000 0.332 431 Y C -1.215 174.707 175.900 0.038 0.000 1.221 431 Y CA -1.738 56.401 58.100 0.064 0.000 1.059 431 Y CB 0.907 39.407 38.460 0.066 0.000 1.298 431 Y HN 0.373 nan 8.280 nan 0.000 0.459 432 I N 2.823 123.504 120.570 0.186 0.000 2.336 432 I HA 0.398 4.568 4.170 0.000 0.000 0.292 432 I C -0.215 176.033 176.117 0.218 0.000 0.991 432 I CA -0.484 60.871 61.300 0.091 0.000 1.227 432 I CB 1.340 39.388 38.000 0.081 0.000 1.366 432 I HN 0.720 nan 8.210 nan 0.000 0.466 433 R N 7.230 127.814 120.500 0.140 0.000 2.215 433 R HA 0.574 4.914 4.340 0.000 0.000 0.336 433 R C -1.079 175.288 176.300 0.112 0.000 0.996 433 R CA -0.459 55.764 56.100 0.205 0.000 0.847 433 R CB 0.803 31.223 30.300 0.200 0.000 1.127 433 R HN 0.559 nan 8.270 nan 0.000 0.465 434 I N 3.633 124.265 120.570 0.102 0.000 2.354 434 I HA 0.224 4.394 4.170 0.000 0.000 0.292 434 I C -0.254 175.912 176.117 0.082 0.000 0.989 434 I CA -0.449 60.903 61.300 0.086 0.000 1.188 434 I CB 2.231 40.281 38.000 0.083 0.000 1.342 434 I HN 0.552 nan 8.210 nan 0.000 0.457 435 T N 5.992 120.611 114.554 0.109 0.000 2.792 435 T HA 0.356 4.706 4.350 0.000 0.000 0.280 435 T C -0.530 174.309 174.700 0.232 0.000 0.990 435 T CA -0.624 61.558 62.100 0.137 0.000 0.960 435 T CB 1.255 70.189 68.868 0.110 0.000 0.939 435 T HN 0.469 nan 8.240 nan 0.000 0.439 436 Q N 2.771 122.702 119.800 0.219 0.000 2.325 436 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 436 Q C -1.049 175.091 176.000 0.234 0.000 0.968 436 Q CA -0.804 55.108 55.803 0.182 0.000 0.877 436 Q CB 1.544 30.370 28.738 0.147 0.000 1.253 436 Q HN 0.836 nan 8.270 nan 0.000 0.448 437 Y N -0.033 120.294 120.300 0.045 0.000 2.889 437 Y HA 0.692 5.242 4.550 0.000 0.000 0.317 437 Y C -1.107 174.809 175.900 0.027 0.000 1.414 437 Y CA -1.138 56.984 58.100 0.035 0.000 1.091 437 Y CB 1.094 39.570 38.460 0.026 0.000 1.358 437 Y HN 0.378 nan 8.280 nan 0.000 0.487 438 L N -0.868 120.406 121.223 0.085 0.000 2.726 438 L HA 0.350 4.690 4.340 0.000 0.000 0.220 438 L C -0.231 176.706 176.870 0.112 0.000 1.692 438 L CA -0.577 54.254 54.840 -0.017 0.000 2.831 438 L CB 0.002 42.074 42.059 0.021 0.000 2.626 438 L HN 0.850 nan 8.230 nan 0.000 0.786 439 D N -0.420 120.042 120.400 0.104 0.000 4.105 439 D HA -0.322 4.318 4.640 0.000 0.000 0.289 439 D C 0.607 176.962 176.300 0.091 0.000 2.261 439 D CA 1.477 55.540 54.000 0.105 0.000 1.093 439 D CB -0.077 40.806 40.800 0.138 0.000 1.035 439 D HN 0.935 nan 8.370 nan 0.000 1.218 440 A N -1.047 121.823 122.820 0.083 0.000 2.861 440 A HA -0.044 4.276 4.320 0.000 0.000 0.261 440 A C 1.385 178.993 177.584 0.039 0.000 1.351 440 A CA 2.410 54.487 52.037 0.068 0.000 0.904 440 A CB -1.892 17.167 19.000 0.098 0.000 1.076 440 A HN 2.033 nan 8.150 nan 0.000 0.729 441 G N -3.348 105.470 108.800 0.031 0.000 2.227 441 G HA2 0.474 4.434 3.960 0.000 0.000 0.168 441 G HA3 0.474 4.434 3.960 0.000 0.000 0.168 441 G C 0.921 175.826 174.900 0.009 0.000 1.006 441 G CA 0.895 46.005 45.100 0.016 0.000 0.684 441 G HN 2.656 nan 8.290 nan 0.000 0.489 442 G N -0.681 108.126 108.800 0.012 0.000 2.147 442 G HA2 -0.130 3.830 3.960 0.000 0.000 0.244 442 G HA3 -0.130 3.830 3.960 0.000 0.000 0.244 442 G C 0.119 175.005 174.900 -0.024 0.000 1.005 442 G CA 0.499 45.600 45.100 0.001 0.000 0.713 442 G HN 1.377 nan 8.290 nan 0.000 0.515 443 I N 0.859 121.405 120.570 -0.041 0.000 2.325 443 I HA 0.394 4.564 4.170 0.000 0.000 0.291 443 I C -1.988 174.051 176.117 -0.130 0.000 1.019 443 I CA -2.969 58.291 61.300 -0.066 0.000 1.302 443 I CB 1.087 39.054 38.000 -0.056 0.000 1.401 443 I HN -0.195 nan 8.210 nan 0.000 0.485 444 P HA 0.078 nan 4.420 nan 0.000 0.260 444 P C -0.601 176.556 177.300 -0.238 0.000 1.207 444 P CA 0.199 63.198 63.100 -0.168 0.000 0.780 444 P CB 0.287 31.929 31.700 -0.097 0.000 0.789 445 R N 2.212 122.432 120.500 -0.467 0.000 2.828 445 R HA 0.703 5.043 4.340 0.000 0.000 0.264 445 R C -0.238 175.836 176.300 -0.377 0.000 1.022 445 R CA -0.553 55.258 56.100 -0.483 0.000 1.021 445 R CB 0.827 30.702 30.300 -0.708 0.000 1.163 445 R HN 0.174 nan 8.270 nan 0.000 0.494 446 T N 0.588 115.074 114.554 -0.113 0.000 2.890 446 T HA 0.565 4.915 4.350 0.000 0.000 0.295 446 T C -0.779 174.008 174.700 0.144 0.000 0.993 446 T CA -0.550 61.578 62.100 0.046 0.000 0.979 446 T CB 1.715 70.600 68.868 0.029 0.000 0.967 446 T HN 0.656 nan 8.240 nan 0.000 0.441 447 A N 3.151 126.111 122.820 0.233 0.000 2.320 447 A HA 0.855 5.175 4.320 0.000 0.000 0.334 447 A C -0.370 177.277 177.584 0.106 0.000 1.147 447 A CA -0.723 51.420 52.037 0.176 0.000 0.820 447 A CB 1.405 20.513 19.000 0.181 0.000 1.218 447 A HN 0.734 nan 8.150 nan 0.000 0.482 448 Q N 0.271 120.113 119.800 0.071 0.000 2.397 448 Q HA 0.676 5.016 4.340 0.000 0.000 0.275 448 Q C -1.111 174.906 176.000 0.028 0.000 1.090 448 Q CA -0.488 55.345 55.803 0.050 0.000 0.809 448 Q CB 1.941 30.702 28.738 0.039 0.000 1.362 448 Q HN 1.084 nan 8.270 nan 0.000 0.431 449 S N 1.347 117.056 115.700 0.015 0.000 2.535 449 S HA 0.434 4.904 4.470 0.000 0.000 0.272 449 S C -1.356 173.210 174.600 -0.057 0.000 1.149 449 S CA -1.058 57.133 58.200 -0.013 0.000 0.888 449 S CB 1.499 64.697 63.200 -0.002 0.000 1.110 449 S HN 0.665 nan 8.310 nan 0.000 0.463 450 E N 1.443 121.589 120.200 -0.089 0.000 2.227 450 E HA 0.459 4.809 4.350 0.000 0.000 0.282 450 E C -0.632 175.841 176.600 -0.212 0.000 1.015 450 E CA -0.603 55.707 56.400 -0.151 0.000 0.823 450 E CB 1.099 30.713 29.700 -0.144 0.000 1.081 450 E HN 0.619 nan 8.360 nan 0.000 0.396 451 E N 1.761 121.734 120.200 -0.379 0.000 2.293 451 E HA 0.360 4.710 4.350 0.000 0.000 0.270 451 E C -1.021 175.356 176.600 -0.372 0.000 0.879 451 E CA -0.771 55.381 56.400 -0.414 0.000 0.756 451 E CB 2.389 31.706 29.700 -0.639 0.000 1.208 451 E HN 0.234 nan 8.360 nan 0.000 0.428 452 T N 2.740 117.223 114.554 -0.118 0.000 2.847 452 T HA 0.350 4.700 4.350 0.000 0.000 0.291 452 T C -0.632 174.109 174.700 0.067 0.000 0.998 452 T CA -0.805 61.299 62.100 0.006 0.000 0.967 452 T CB 0.616 69.521 68.868 0.062 0.000 0.954 452 T HN 0.131 nan 8.240 nan 0.000 0.441 453 R N 2.680 123.238 120.500 0.097 0.000 2.393 453 R HA 0.559 4.899 4.340 0.000 0.000 0.315 453 R C -1.021 175.253 176.300 -0.044 0.000 0.952 453 R CA -0.679 55.406 56.100 -0.026 0.000 0.842 453 R CB 1.904 32.182 30.300 -0.035 0.000 1.163 453 R HN 0.357 nan 8.270 nan 0.000 0.450 454 V N 4.047 123.900 119.914 -0.100 0.000 2.370 454 V HA 0.338 4.458 4.120 0.000 0.000 0.279 454 V C -0.623 175.436 176.094 -0.058 0.000 1.029 454 V CA -0.680 61.643 62.300 0.039 0.000 0.870 454 V CB 0.817 32.732 31.823 0.152 0.000 0.984 454 V HN 0.600 nan 8.190 nan 0.000 0.451 455 W N 3.620 125.020 121.300 0.167 0.000 2.570 455 W HA 0.602 5.262 4.660 -0.000 0.000 0.337 455 W C 0.061 176.810 176.519 0.383 0.000 1.067 455 W CA -0.404 57.082 57.345 0.236 0.000 1.229 455 W CB 0.901 30.436 29.460 0.124 0.000 1.355 455 W HN 0.543 nan 8.180 nan 0.000 0.555 456 H N 2.539 121.965 119.070 0.594 0.000 2.782 456 H HA 0.403 4.959 4.556 0.000 0.000 0.347 456 H C -1.039 174.490 175.328 0.335 0.000 1.038 456 H CA -1.031 55.264 56.048 0.411 0.000 1.255 456 H CB 1.483 31.377 29.762 0.221 0.000 1.623 456 H HN 0.552 nan 8.280 nan 0.000 0.525 457 R N 4.011 124.255 120.500 -0.426 0.000 2.267 457 R HA 0.168 4.508 4.340 0.000 0.000 0.319 457 R C -0.164 175.818 176.300 -0.531 0.000 1.067 457 R CA -0.506 55.194 56.100 -0.666 0.000 0.936 457 R CB 0.435 30.029 30.300 -1.176 0.000 1.006 457 R HN 0.614 nan 8.270 nan 0.000 0.452 458 R N 5.500 125.855 120.500 -0.243 0.000 2.275 458 R HA 0.120 4.460 4.340 0.000 0.000 0.326 458 R C -0.563 175.656 176.300 -0.136 0.000 0.973 458 R CA -0.342 55.705 56.100 -0.088 0.000 0.854 458 R CB 0.438 30.773 30.300 0.058 0.000 1.156 458 R HN 0.826 nan 8.270 nan 0.000 0.487 459 D N 2.806 123.120 120.400 -0.143 0.000 3.608 459 D HA -0.303 4.337 4.640 0.000 0.000 0.152 459 D C 1.192 177.379 176.300 -0.188 0.000 0.971 459 D CA 1.854 55.774 54.000 -0.133 0.000 1.072 459 D CB -1.103 39.650 40.800 -0.079 0.000 0.507 459 D HN 0.640 nan 8.370 nan 0.000 0.520 460 G N 1.613 110.328 108.800 -0.141 0.000 2.604 460 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 460 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 460 G C 0.668 175.435 174.900 -0.221 0.000 1.265 460 G CA 2.285 47.294 45.100 -0.152 0.000 0.804 460 G HN 0.708 nan 8.290 nan 0.000 0.579 461 K N -0.597 119.708 120.400 -0.158 0.000 2.107 461 K HA 0.283 4.603 4.320 0.000 0.000 0.251 461 K C -1.083 175.413 176.600 -0.174 0.000 1.012 461 K CA -0.922 55.285 56.287 -0.133 0.000 0.920 461 K CB 1.014 33.513 32.500 -0.003 0.000 1.033 461 K HN 0.260 nan 8.250 nan 0.000 0.478 462 W N 0.823 122.115 121.300 -0.013 0.000 2.316 462 W HA 0.231 4.891 4.660 0.000 0.000 0.321 462 W C 0.068 176.773 176.519 0.310 0.000 1.203 462 W CA -0.330 57.057 57.345 0.070 0.000 1.214 462 W CB 1.165 30.507 29.460 -0.197 0.000 1.169 462 W HN 0.375 nan 8.180 nan 0.000 0.561 463 Q N 2.789 123.020 119.800 0.717 0.000 2.347 463 Q HA 0.432 4.772 4.340 0.000 0.000 0.271 463 Q C -0.778 175.438 176.000 0.361 0.000 1.064 463 Q CA -1.092 55.009 55.803 0.496 0.000 0.800 463 Q CB 2.811 31.705 28.738 0.260 0.000 1.304 463 Q HN 0.410 nan 8.270 nan 0.000 0.438 464 I N 2.228 122.720 120.570 -0.131 0.000 2.416 464 I HA -0.026 4.144 4.170 0.000 0.000 0.288 464 I C 1.049 177.081 176.117 -0.142 0.000 1.051 464 I CA 0.126 61.136 61.300 -0.484 0.000 1.375 464 I CB 1.301 38.831 38.000 -0.782 0.000 1.407 464 I HN 0.498 nan 8.210 nan 0.000 0.516 465 V N 6.787 126.672 119.914 -0.049 0.000 2.949 465 V HA 0.054 4.174 4.120 0.000 0.000 0.245 465 V C -0.011 176.136 176.094 0.087 0.000 1.086 465 V CA 1.007 63.325 62.300 0.030 0.000 1.097 465 V CB 0.011 31.869 31.823 0.058 0.000 0.762 465 V HN 0.885 nan 8.190 nan 0.000 0.470 466 H N -0.320 118.732 119.070 -0.029 0.000 3.046 466 H HA 0.536 5.092 4.556 0.000 0.000 0.363 466 H C -1.339 174.051 175.328 0.104 0.000 1.203 466 H CA -0.899 55.143 56.048 -0.011 0.000 1.169 466 H CB 1.765 31.491 29.762 -0.059 0.000 1.851 466 H HN 0.235 nan 8.280 nan 0.000 0.546 467 F N 1.754 121.173 119.950 -0.884 0.000 2.641 467 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 467 F C -1.916 173.574 175.800 -0.517 0.000 1.105 467 F CA -0.772 56.867 58.000 -0.603 0.000 0.964 467 F CB 1.594 40.421 39.000 -0.288 0.000 1.294 467 F HN 0.705 nan 8.300 nan 0.000 0.442 468 H N 2.835 121.811 119.070 -0.157 0.000 2.658 468 H HA 0.543 5.099 4.556 0.000 0.000 0.337 468 H C -1.326 174.040 175.328 0.064 0.000 1.009 468 H CA -0.975 55.048 56.048 -0.042 0.000 1.231 468 H CB 1.252 31.061 29.762 0.078 0.000 1.508 468 H HN 0.826 nan 8.280 nan 0.000 0.517 469 R N 3.597 124.323 120.500 0.377 0.000 2.534 469 R HA 0.400 4.740 4.340 0.000 0.000 0.301 469 R C -1.328 175.044 176.300 0.120 0.000 0.961 469 R CA -0.615 55.599 56.100 0.190 0.000 0.871 469 R CB 1.914 32.342 30.300 0.214 0.000 1.170 469 R HN 0.559 nan 8.270 nan 0.000 0.446 470 S N 0.985 116.680 115.700 -0.007 0.000 2.500 470 S HA 0.794 5.264 4.470 0.000 0.000 0.301 470 S C 0.067 174.655 174.600 -0.020 0.000 1.092 470 S CA 0.157 58.339 58.200 -0.031 0.000 1.030 470 S CB 1.942 65.079 63.200 -0.104 0.000 1.031 470 S HN 0.981 nan 8.310 nan 0.000 0.483 471 G N 1.826 110.622 108.800 -0.007 0.000 2.039 471 G HA2 0.311 4.271 3.960 0.000 0.000 0.207 471 G HA3 0.311 4.271 3.960 0.000 0.000 0.207 471 G C 0.196 175.101 174.900 0.010 0.000 1.133 471 G CA 0.271 45.371 45.100 0.000 0.000 1.296 471 G HN 1.633 nan 8.290 nan 0.000 0.459 472 A N -1.479 121.348 122.820 0.012 0.000 2.031 472 A HA 0.526 4.846 4.320 0.000 0.000 0.159 472 A C -0.460 177.121 177.584 -0.006 0.000 2.021 472 A CA 1.616 53.659 52.037 0.010 0.000 1.557 472 A CB -1.116 17.891 19.000 0.011 0.000 1.617 472 A HN 0.669 nan 8.150 nan 0.000 0.297 473 P HA -0.171 nan 4.420 nan 0.000 0.233 473 P C 0.970 178.230 177.300 -0.066 0.000 0.801 473 P CA 1.964 65.031 63.100 -0.055 0.000 1.108 473 P CB -0.101 31.581 31.700 -0.030 0.000 0.711 474 S N -2.004 113.666 115.700 -0.050 0.000 2.719 474 S HA 0.679 5.149 4.470 0.000 0.000 0.285 474 S C 0.308 174.877 174.600 -0.052 0.000 1.137 474 S CA -0.061 58.096 58.200 -0.072 0.000 1.012 474 S CB 0.927 64.079 63.200 -0.080 0.000 1.134 474 S HN 0.397 nan 8.310 nan 0.000 0.544 475 V N 0.000 119.860 119.914 -0.089 0.000 2.409 475 V HA 0.000 4.120 4.120 0.000 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556