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 3k13_1_C DATA FIRST_RESID 350 DATA SEQUENCE EINFVNIGER CNVAGSRKFL RLVNEKKYDE ALSIARQQVE DGALVIDVNX DATA SEQUENCE DDGLLDARTE XTTFLNLIXS EPEIARVPVX IDSSKWEVIE AGLKCLQGKS DATA SEQUENCE IVNSISLKEG EEVFLEHARI IKQYGAATVV XAFDEKGQAD TAARKIEVCE DATA SEQUENCE RAYRLLVDKV GFNPHDIIFD PNVLAVATGI EEHNNYAVDF IEATGWIRKN DATA SEQUENCE LPGAHVSGGV SNLSFSFRGN NYIREAXHAV FLYHAIQQGX DXGIVNPGXS DATA SEQUENCE VLYSDIPADT LEKIEDVVLN RRPDAAERLI ELAEALKE 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 350 E HA 0.000 nan 4.350 nan 0.000 0.291 350 E C 0.000 176.646 176.600 0.077 0.000 1.382 350 E CA 0.000 56.408 56.400 0.013 0.000 0.976 350 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 351 I N 0.819 121.425 120.570 0.059 0.000 2.406 351 I HA 0.048 4.218 4.170 -0.000 0.000 0.249 351 I C -0.000 176.165 176.117 0.080 0.000 1.122 351 I CA 1.085 62.421 61.300 0.060 0.000 1.431 351 I CB 0.396 38.417 38.000 0.037 0.000 1.087 351 I HN 0.172 nan 8.210 nan 0.000 0.424 352 N N 1.450 120.206 118.700 0.093 0.000 3.105 352 N HA 0.199 4.939 4.740 -0.000 0.000 0.256 352 N C -1.455 174.170 175.510 0.192 0.000 1.174 352 N CA 0.006 53.119 53.050 0.105 0.000 1.030 352 N CB 0.494 39.031 38.487 0.084 0.000 1.305 352 N HN 0.134 nan 8.380 nan 0.000 0.509 353 F N 0.402 120.362 119.950 0.017 0.000 2.588 353 F HA 0.343 4.870 4.527 -0.000 0.000 0.318 353 F C -1.110 174.700 175.800 0.017 0.000 1.155 353 F CA -0.841 57.171 58.000 0.021 0.000 0.967 353 F CB 1.360 40.368 39.000 0.013 0.000 1.236 353 F HN -0.162 nan 8.300 nan 0.000 0.455 354 V N 6.188 125.747 119.914 -0.592 0.000 2.348 354 V HA 0.289 4.408 4.120 -0.000 0.000 0.270 354 V C -0.242 175.575 176.094 -0.461 0.000 1.037 354 V CA -0.820 61.255 62.300 -0.376 0.000 0.872 354 V CB 0.909 32.555 31.823 -0.295 0.000 1.002 354 V HN 0.631 nan 8.190 nan 0.000 0.464 355 N N 5.483 124.111 118.700 -0.120 0.000 2.430 355 N HA 0.370 5.110 4.740 -0.000 0.000 0.265 355 N C -0.508 174.982 175.510 -0.034 0.000 1.100 355 N CA -0.055 53.002 53.050 0.011 0.000 0.961 355 N CB 1.804 40.370 38.487 0.132 0.000 1.075 355 N HN 0.530 nan 8.380 nan 0.000 0.478 356 I N 1.115 121.663 120.570 -0.037 0.000 2.312 356 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 356 I C 1.252 177.363 176.117 -0.010 0.000 1.008 356 I CA -0.714 60.566 61.300 -0.034 0.000 1.226 356 I CB 1.214 39.188 38.000 -0.043 0.000 1.371 356 I HN 0.348 nan 8.210 nan 0.000 0.468 357 G N 4.439 113.232 108.800 -0.012 0.000 2.365 357 G HA2 0.086 4.045 3.960 -0.000 0.000 0.249 357 G HA3 0.086 4.045 3.960 -0.000 0.000 0.249 357 G C 0.750 175.627 174.900 -0.038 0.000 1.288 357 G CA -0.304 44.788 45.100 -0.014 0.000 0.887 357 G HN 0.916 nan 8.290 nan 0.000 0.524 358 E N 1.639 121.813 120.200 -0.043 0.000 2.452 358 E HA 0.030 4.380 4.350 -0.000 0.000 0.197 358 E C 1.749 178.283 176.600 -0.109 0.000 1.022 358 E CA -0.283 56.080 56.400 -0.061 0.000 0.890 358 E CB 0.144 29.817 29.700 -0.045 0.000 0.918 358 E HN 0.509 nan 8.360 nan 0.000 0.496 359 R N 0.334 120.756 120.500 -0.129 0.000 2.236 359 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 359 R C 0.539 176.557 176.300 -0.470 0.000 1.036 359 R CA 0.538 56.530 56.100 -0.181 0.000 1.001 359 R CB -0.106 30.136 30.300 -0.097 0.000 0.896 359 R HN 0.168 nan 8.270 nan 0.000 0.464 360 C N 2.855 121.768 119.300 -0.644 0.000 3.247 360 C HA 0.212 4.672 4.460 -0.000 0.000 0.573 360 C C 0.245 174.616 174.990 -1.032 0.000 1.106 360 C CA -0.819 57.282 59.018 -1.528 0.000 1.209 360 C CB -2.252 25.011 27.740 -0.796 0.000 1.460 360 C HN 0.253 nan 8.230 nan 0.000 0.634 361 N N 0.341 118.643 118.700 -0.663 0.000 2.533 361 N HA 0.151 4.891 4.740 -0.000 0.000 0.289 361 N C 0.506 176.066 175.510 0.083 0.000 1.103 361 N CA -0.426 52.539 53.050 -0.142 0.000 0.877 361 N CB 1.592 40.020 38.487 -0.098 0.000 1.419 361 N HN 0.152 nan 8.380 nan 0.000 0.517 362 V N 1.828 121.864 119.914 0.204 0.000 2.759 362 V HA 0.093 4.213 4.120 -0.000 0.000 0.256 362 V C 1.622 177.767 176.094 0.086 0.000 1.080 362 V CA 1.895 64.304 62.300 0.182 0.000 1.101 362 V CB -0.833 31.052 31.823 0.103 0.000 0.698 362 V HN 0.561 nan 8.190 nan 0.000 0.477 363 A N 0.473 123.330 122.820 0.061 0.000 2.132 363 A HA 0.459 4.779 4.320 -0.000 0.000 0.213 363 A C 2.130 179.740 177.584 0.043 0.000 1.154 363 A CA 0.931 52.991 52.037 0.039 0.000 0.753 363 A CB -0.509 18.511 19.000 0.034 0.000 0.826 363 A HN 0.696 nan 8.150 nan 0.000 0.469 364 G N -1.552 107.279 108.800 0.052 0.000 3.044 364 G HA2 0.356 4.316 3.960 -0.000 0.000 0.223 364 G HA3 0.356 4.316 3.960 -0.000 0.000 0.223 364 G C 0.285 175.219 174.900 0.056 0.000 1.123 364 G CA 0.852 45.987 45.100 0.060 0.000 0.765 364 G HN 0.517 nan 8.290 nan 0.000 0.546 365 S N -0.623 115.115 115.700 0.064 0.000 2.736 365 S HA 0.429 4.899 4.470 -0.000 0.000 0.285 365 S C 0.813 175.469 174.600 0.093 0.000 1.163 365 S CA -0.645 57.602 58.200 0.079 0.000 1.025 365 S CB 1.640 64.890 63.200 0.084 0.000 1.030 365 S HN 0.191 nan 8.310 nan 0.000 0.486 366 R N 2.822 123.359 120.500 0.062 0.000 2.115 366 R HA 0.002 4.342 4.340 -0.000 0.000 0.230 366 R C 2.108 178.431 176.300 0.039 0.000 1.111 366 R CA 1.379 57.503 56.100 0.040 0.000 0.976 366 R CB -0.075 30.240 30.300 0.025 0.000 0.870 366 R HN 0.695 nan 8.270 nan 0.000 0.445 367 K N -0.124 120.311 120.400 0.058 0.000 2.002 367 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 367 K C 1.802 178.436 176.600 0.056 0.000 1.048 367 K CA 1.478 57.795 56.287 0.050 0.000 0.930 367 K CB -0.215 32.325 32.500 0.066 0.000 0.714 367 K HN 0.032 nan 8.250 nan 0.000 0.438 368 F N 1.456 121.377 119.950 -0.048 0.000 2.134 368 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 368 F C 1.882 177.620 175.800 -0.103 0.000 1.097 368 F CA 1.187 59.137 58.000 -0.083 0.000 1.264 368 F CB -0.341 38.605 39.000 -0.090 0.000 1.001 368 F HN 0.087 nan 8.300 nan 0.000 0.479 369 L N 0.901 122.124 121.223 0.000 0.000 2.012 369 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 369 L C 2.601 179.375 176.870 -0.159 0.000 1.073 369 L CA 2.127 56.915 54.840 -0.087 0.000 0.748 369 L CB -0.934 41.116 42.059 -0.015 0.000 0.891 369 L HN 0.196 nan 8.230 nan 0.000 0.431 370 R N -0.661 119.768 120.500 -0.118 0.000 2.081 370 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 370 R C 2.291 178.474 176.300 -0.195 0.000 1.131 370 R CA 1.914 57.941 56.100 -0.123 0.000 0.960 370 R CB -0.385 29.870 30.300 -0.076 0.000 0.856 370 R HN 0.486 nan 8.270 nan 0.000 0.436 371 L N 0.197 121.272 121.223 -0.247 0.000 2.046 371 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 371 L C 2.489 179.075 176.870 -0.473 0.000 1.077 371 L CA 0.981 55.633 54.840 -0.314 0.000 0.747 371 L CB -0.435 41.451 42.059 -0.287 0.000 0.896 371 L HN 0.077 nan 8.230 nan 0.000 0.432 372 V N 0.106 119.674 119.914 -0.577 0.000 2.295 372 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 372 V C 2.074 177.924 176.094 -0.407 0.000 1.049 372 V CA 2.254 64.206 62.300 -0.582 0.000 1.024 372 V CB -0.755 30.762 31.823 -0.511 0.000 0.648 372 V HN 0.460 nan 8.190 nan 0.000 0.447 373 N N -0.152 118.384 118.700 -0.272 0.000 2.149 373 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 373 N C 1.636 177.040 175.510 -0.177 0.000 1.019 373 N CA 1.370 54.315 53.050 -0.175 0.000 0.857 373 N CB -0.058 38.355 38.487 -0.123 0.000 0.997 373 N HN 0.581 nan 8.380 nan 0.000 0.426 374 E N 0.288 120.359 120.200 -0.215 0.000 2.489 374 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 374 E C -0.350 176.107 176.600 -0.239 0.000 1.057 374 E CA 0.083 56.374 56.400 -0.180 0.000 0.866 374 E CB 0.286 29.898 29.700 -0.146 0.000 0.916 374 E HN 0.199 nan 8.360 nan 0.000 0.500 375 K N 0.657 120.801 120.400 -0.426 0.000 3.069 375 K HA -0.206 4.114 4.320 -0.000 0.000 0.267 375 K C -0.544 175.765 176.600 -0.485 0.000 1.082 375 K CA 0.586 56.496 56.287 -0.628 0.000 0.782 375 K CB -1.224 31.192 32.500 -0.139 0.000 1.230 375 K HN 0.082 nan 8.250 nan 0.000 0.488 376 K N 0.842 120.973 120.400 -0.449 0.000 2.758 376 K HA 0.101 4.421 4.320 -0.000 0.000 0.250 376 K C 0.384 176.873 176.600 -0.185 0.000 1.268 376 K CA -0.250 55.905 56.287 -0.220 0.000 1.228 376 K CB 0.017 32.425 32.500 -0.153 0.000 1.715 376 K HN 0.169 nan 8.250 nan 0.000 0.334 377 Y N 1.008 121.316 120.300 0.014 0.000 2.352 377 Y HA -0.255 4.295 4.550 -0.000 0.000 0.292 377 Y C 2.106 178.080 175.900 0.124 0.000 1.136 377 Y CA 1.224 59.373 58.100 0.082 0.000 1.227 377 Y CB -0.156 38.365 38.460 0.102 0.000 0.991 377 Y HN 0.509 nan 8.280 nan 0.000 0.545 378 D N 0.314 120.833 120.400 0.199 0.000 2.097 378 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 378 D C 1.452 177.829 176.300 0.128 0.000 0.989 378 D CA 1.624 55.708 54.000 0.139 0.000 0.827 378 D CB -0.688 40.166 40.800 0.089 0.000 0.966 378 D HN 0.430 nan 8.370 nan 0.000 0.456 379 E N 0.613 120.866 120.200 0.089 0.000 2.110 379 E HA -0.056 4.293 4.350 -0.000 0.000 0.193 379 E C 2.253 178.931 176.600 0.130 0.000 0.988 379 E CA 1.078 57.524 56.400 0.077 0.000 0.804 379 E CB -0.145 29.569 29.700 0.023 0.000 0.745 379 E HN 0.415 nan 8.360 nan 0.000 0.458 380 A N 1.031 123.933 122.820 0.138 0.000 1.930 380 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 380 A C 2.131 180.056 177.584 0.568 0.000 1.175 380 A CA 0.846 53.025 52.037 0.237 0.000 0.627 380 A CB -0.434 18.520 19.000 -0.076 0.000 0.815 380 A HN 0.193 nan 8.150 nan 0.000 0.443 381 L N -0.023 121.516 121.223 0.526 0.000 2.083 381 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 381 L C 2.549 179.561 176.870 0.236 0.000 1.083 381 L CA 2.167 57.229 54.840 0.370 0.000 0.752 381 L CB -0.400 41.751 42.059 0.154 0.000 0.899 381 L HN 0.304 nan 8.230 nan 0.000 0.433 382 S N -0.442 115.372 115.700 0.190 0.000 2.400 382 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 382 S C 1.936 176.621 174.600 0.142 0.000 1.025 382 S CA 1.641 59.920 58.200 0.133 0.000 0.993 382 S CB -0.445 62.817 63.200 0.103 0.000 0.808 382 S HN 0.453 nan 8.310 nan 0.000 0.478 383 I N 1.477 122.166 120.570 0.198 0.000 2.252 383 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 383 I C 2.713 178.913 176.117 0.138 0.000 1.102 383 I CA 1.058 62.460 61.300 0.169 0.000 1.385 383 I CB -0.541 37.591 38.000 0.221 0.000 1.064 383 I HN 0.276 nan 8.210 nan 0.000 0.414 384 A N 0.808 123.753 122.820 0.208 0.000 1.883 384 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 384 A C 2.458 180.091 177.584 0.081 0.000 1.186 384 A CA 1.834 53.959 52.037 0.147 0.000 0.624 384 A CB -0.679 18.437 19.000 0.192 0.000 0.822 384 A HN 0.332 nan 8.150 nan 0.000 0.444 385 R N -1.000 119.547 120.500 0.079 0.000 2.073 385 R HA -0.219 4.120 4.340 -0.000 0.000 0.234 385 R C 2.435 178.762 176.300 0.045 0.000 1.134 385 R CA 1.962 58.091 56.100 0.048 0.000 0.952 385 R CB -0.299 30.028 30.300 0.046 0.000 0.850 385 R HN 0.537 nan 8.270 nan 0.000 0.433 386 Q N 0.733 120.566 119.800 0.055 0.000 2.135 386 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 386 Q C 1.908 177.932 176.000 0.040 0.000 0.981 386 Q CA 1.949 57.781 55.803 0.047 0.000 0.856 386 Q CB -0.026 28.744 28.738 0.053 0.000 0.902 386 Q HN 0.471 nan 8.270 nan 0.000 0.425 387 Q N -1.180 118.644 119.800 0.040 0.000 2.079 387 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 387 Q C 2.078 178.093 176.000 0.027 0.000 0.974 387 Q CA 1.575 57.396 55.803 0.030 0.000 0.840 387 Q CB 0.047 28.798 28.738 0.021 0.000 0.898 387 Q HN 0.270 nan 8.270 nan 0.000 0.430 388 V N 1.334 121.262 119.914 0.024 0.000 2.343 388 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 388 V C 1.857 177.963 176.094 0.020 0.000 1.051 388 V CA 1.905 64.216 62.300 0.018 0.000 1.036 388 V CB -0.481 31.349 31.823 0.011 0.000 0.654 388 V HN 0.360 nan 8.190 nan 0.000 0.451 389 E N -0.075 120.139 120.200 0.024 0.000 2.153 389 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 389 E C 1.452 178.069 176.600 0.027 0.000 0.988 389 E CA 1.252 57.667 56.400 0.024 0.000 0.811 389 E CB -0.150 29.566 29.700 0.026 0.000 0.746 389 E HN 0.584 nan 8.360 nan 0.000 0.466 390 D N -0.878 119.541 120.400 0.031 0.000 2.336 390 D HA 0.036 4.676 4.640 -0.000 0.000 0.229 390 D C 1.055 177.378 176.300 0.038 0.000 1.061 390 D CA 0.790 54.811 54.000 0.035 0.000 0.875 390 D CB 0.719 41.542 40.800 0.038 0.000 0.904 390 D HN 0.338 nan 8.370 nan 0.000 0.525 391 G N 0.136 108.956 108.800 0.034 0.000 2.179 391 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 391 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 391 G C 0.571 175.492 174.900 0.034 0.000 0.990 391 G CA -0.042 45.080 45.100 0.036 0.000 0.646 391 G HN 0.565 nan 8.290 nan 0.000 0.517 392 A N 0.004 122.841 122.820 0.028 0.000 2.546 392 A HA 0.607 4.927 4.320 -0.000 0.000 0.243 392 A C 1.283 178.868 177.584 0.002 0.000 1.063 392 A CA 0.837 52.885 52.037 0.017 0.000 0.757 392 A CB 0.214 19.222 19.000 0.013 0.000 0.991 392 A HN 0.876 nan 8.150 nan 0.000 0.503 393 L N 2.620 123.835 121.223 -0.013 0.000 2.640 393 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 393 L C -0.615 176.232 176.870 -0.038 0.000 1.123 393 L CA 0.154 54.978 54.840 -0.026 0.000 0.900 393 L CB 0.307 42.344 42.059 -0.036 0.000 1.146 393 L HN 0.506 nan 8.230 nan 0.000 0.484 394 V N 0.265 120.157 119.914 -0.037 0.000 3.012 394 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 394 V C -0.815 175.265 176.094 -0.024 0.000 1.166 394 V CA -0.600 61.677 62.300 -0.038 0.000 0.974 394 V CB 3.238 35.028 31.823 -0.055 0.000 1.040 394 V HN -0.185 nan 8.190 nan 0.000 0.428 395 I N 2.438 122.999 120.570 -0.015 0.000 2.382 395 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 395 I C -0.341 175.775 176.117 -0.003 0.000 1.002 395 I CA -0.281 61.017 61.300 -0.003 0.000 1.135 395 I CB 1.432 39.444 38.000 0.020 0.000 1.288 395 I HN 0.743 nan 8.210 nan 0.000 0.448 396 D N 5.734 126.122 120.400 -0.020 0.000 2.308 396 D HA 0.390 5.030 4.640 -0.000 0.000 0.251 396 D C -0.773 175.508 176.300 -0.031 0.000 1.127 396 D CA 0.108 54.094 54.000 -0.023 0.000 0.876 396 D CB 1.173 41.954 40.800 -0.033 0.000 1.176 396 D HN 0.182 nan 8.370 nan 0.000 0.446 397 V N 5.023 124.939 119.914 0.003 0.000 2.444 397 V HA 0.450 4.569 4.120 -0.000 0.000 0.294 397 V C 0.080 176.183 176.094 0.015 0.000 1.022 397 V CA -0.877 61.436 62.300 0.022 0.000 0.850 397 V CB 1.372 33.294 31.823 0.164 0.000 0.992 397 V HN 0.622 nan 8.190 nan 0.000 0.426 401 D N -0.662 119.745 120.400 0.013 0.000 2.837 401 D HA 0.478 5.118 4.640 -0.000 0.000 0.220 401 D C 1.255 177.557 176.300 0.003 0.000 1.236 401 D CA -0.650 53.354 54.000 0.007 0.000 0.838 401 D CB 1.589 42.391 40.800 0.003 0.000 1.647 401 D HN 0.208 nan 8.370 nan 0.000 0.486 402 G N 1.283 110.084 108.800 0.001 0.000 2.462 402 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.220 402 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.220 402 G C 1.302 176.201 174.900 -0.003 0.000 1.121 402 G CA 0.540 45.641 45.100 0.000 0.000 0.758 402 G HN 0.495 nan 8.290 nan 0.000 0.559 403 L N -0.449 120.770 121.223 -0.008 0.000 2.376 403 L HA 0.234 4.574 4.340 -0.000 0.000 0.219 403 L C 0.777 177.641 176.870 -0.011 0.000 1.133 403 L CA 0.186 55.018 54.840 -0.012 0.000 0.816 403 L CB -0.101 41.945 42.059 -0.021 0.000 0.933 403 L HN 0.108 nan 8.230 nan 0.000 0.449 404 L N -0.990 120.228 121.223 -0.007 0.000 2.334 404 L HA 0.298 4.637 4.340 -0.000 0.000 0.273 404 L C -0.362 176.510 176.870 0.004 0.000 1.013 404 L CA -0.837 54.001 54.840 -0.003 0.000 0.816 404 L CB 1.493 43.548 42.059 -0.005 0.000 1.278 404 L HN -0.214 nan 8.230 nan 0.000 0.431 405 D N 1.506 121.912 120.400 0.009 0.000 2.470 405 D HA 0.228 4.867 4.640 -0.000 0.000 0.226 405 D C 0.875 177.181 176.300 0.011 0.000 1.196 405 D CA 0.024 54.030 54.000 0.009 0.000 0.979 405 D CB 1.462 42.269 40.800 0.011 0.000 1.059 405 D HN 0.607 nan 8.370 nan 0.000 0.515 406 A N 5.221 128.046 122.820 0.007 0.000 1.892 406 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 406 A C 2.193 179.777 177.584 0.001 0.000 1.188 406 A CA 1.458 53.499 52.037 0.008 0.000 0.631 406 A CB -0.391 18.611 19.000 0.004 0.000 0.822 406 A HN 0.618 nan 8.150 nan 0.000 0.447 407 R N -1.008 119.485 120.500 -0.012 0.000 2.083 407 R HA -0.139 4.200 4.340 -0.000 0.000 0.237 407 R C 2.120 178.410 176.300 -0.018 0.000 1.137 407 R CA 2.147 58.230 56.100 -0.028 0.000 0.951 407 R CB -0.612 29.668 30.300 -0.033 0.000 0.851 407 R HN 0.525 nan 8.270 nan 0.000 0.434 408 T N 1.067 115.617 114.554 -0.007 0.000 2.812 408 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 408 T C 0.527 175.231 174.700 0.007 0.000 1.042 408 T CA 0.686 62.782 62.100 -0.006 0.000 1.140 408 T CB -0.066 68.802 68.868 -0.000 0.000 0.870 408 T HN 0.277 nan 8.240 nan 0.000 0.445 412 T N 1.762 116.294 114.554 -0.037 0.000 2.708 412 T HA 0.111 4.460 4.350 -0.000 0.000 0.266 412 T C 1.251 175.920 174.700 -0.051 0.000 1.037 412 T CA 1.790 63.821 62.100 -0.114 0.000 1.146 412 T CB -0.532 68.180 68.868 -0.259 0.000 0.865 412 T HN 0.311 nan 8.240 nan 0.000 0.435 413 F N 1.352 121.247 119.950 -0.092 0.000 2.206 413 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 413 F C 1.931 177.730 175.800 -0.002 0.000 1.090 413 F CA 0.716 58.715 58.000 -0.003 0.000 1.323 413 F CB -0.421 38.649 39.000 0.116 0.000 1.028 413 F HN 0.059 nan 8.300 nan 0.000 0.492 414 L N -0.317 120.921 121.223 0.025 0.000 2.046 414 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 414 L C 2.279 179.076 176.870 -0.122 0.000 1.077 414 L CA 1.196 55.995 54.840 -0.068 0.000 0.747 414 L CB -0.929 41.114 42.059 -0.026 0.000 0.896 414 L HN 0.110 nan 8.230 nan 0.000 0.432 415 N N 0.361 119.002 118.700 -0.099 0.000 2.104 415 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 415 N C 1.816 177.246 175.510 -0.132 0.000 1.024 415 N CA 1.231 54.220 53.050 -0.102 0.000 0.853 415 N CB -0.339 38.096 38.487 -0.087 0.000 1.008 415 N HN 0.160 nan 8.380 nan 0.000 0.424 416 L N 1.321 122.439 121.223 -0.175 0.000 2.046 416 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 416 L C 1.009 177.742 176.870 -0.228 0.000 1.077 416 L CA 0.987 55.713 54.840 -0.190 0.000 0.747 416 L CB -0.397 41.543 42.059 -0.198 0.000 0.896 416 L HN 0.049 nan 8.230 nan 0.000 0.432 420 E N 2.816 122.979 120.200 -0.062 0.000 2.149 420 E HA 0.594 4.944 4.350 -0.000 0.000 0.255 420 E C -2.204 174.371 176.600 -0.041 0.000 0.888 420 E CA -2.234 54.138 56.400 -0.048 0.000 0.742 420 E CB 1.580 31.245 29.700 -0.057 0.000 1.164 420 E HN 0.067 nan 8.360 nan 0.000 0.422 421 P HA -0.203 nan 4.420 nan 0.000 0.216 421 P C 0.538 177.824 177.300 -0.022 0.000 1.153 421 P CA 1.271 64.356 63.100 -0.025 0.000 0.858 421 P CB 0.305 31.994 31.700 -0.018 0.000 0.789 422 E N -1.142 119.047 120.200 -0.017 0.000 2.209 422 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 422 E C 1.740 178.330 176.600 -0.015 0.000 0.993 422 E CA 0.944 57.337 56.400 -0.012 0.000 0.819 422 E CB -0.305 29.392 29.700 -0.005 0.000 0.745 422 E HN 0.355 nan 8.360 nan 0.000 0.477 423 I N -0.658 119.895 120.570 -0.027 0.000 3.445 423 I HA 0.045 4.215 4.170 -0.000 0.000 0.288 423 I C 2.227 178.318 176.117 -0.044 0.000 1.198 423 I CA 0.238 61.517 61.300 -0.034 0.000 1.417 423 I CB 0.096 38.063 38.000 -0.054 0.000 1.205 423 I HN -0.069 nan 8.210 nan 0.000 0.448 424 A N 1.172 123.962 122.820 -0.050 0.000 2.125 424 A HA -0.116 4.203 4.320 -0.000 0.000 0.219 424 A C 2.196 179.758 177.584 -0.036 0.000 1.156 424 A CA 1.045 53.052 52.037 -0.050 0.000 0.671 424 A CB -0.601 18.368 19.000 -0.051 0.000 0.794 424 A HN 0.295 nan 8.150 nan 0.000 0.459 425 R N -0.561 119.922 120.500 -0.029 0.000 2.293 425 R HA -0.023 4.317 4.340 -0.000 0.000 0.219 425 R C 0.368 176.654 176.300 -0.023 0.000 1.091 425 R CA 1.073 57.160 56.100 -0.023 0.000 1.004 425 R CB -0.459 29.831 30.300 -0.017 0.000 0.865 425 R HN 0.546 nan 8.270 nan 0.000 0.469 426 V N -2.029 117.870 119.914 -0.026 0.000 2.823 426 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 426 V C -2.716 173.360 176.094 -0.030 0.000 1.072 426 V CA -3.126 59.159 62.300 -0.026 0.000 0.937 426 V CB 2.227 34.037 31.823 -0.022 0.000 1.013 426 V HN -0.182 nan 8.190 nan 0.000 0.430 427 P HA 0.342 nan 4.420 nan 0.000 0.272 427 P C -0.289 176.993 177.300 -0.029 0.000 1.230 427 P CA -0.030 63.051 63.100 -0.032 0.000 0.788 427 P CB 1.005 32.684 31.700 -0.035 0.000 0.949 431 D N 4.643 125.036 120.400 -0.012 0.000 2.460 431 D HA 0.610 5.250 4.640 -0.000 0.000 0.232 431 D C -1.050 175.251 176.300 0.001 0.000 1.079 431 D CA 0.191 54.192 54.000 0.001 0.000 0.864 431 D CB 1.598 42.401 40.800 0.005 0.000 1.048 431 D HN 0.416 nan 8.370 nan 0.000 0.523 432 S N 1.240 116.940 115.700 0.001 0.000 2.537 432 S HA 0.311 4.780 4.470 -0.000 0.000 0.270 432 S C 0.835 175.451 174.600 0.027 0.000 1.142 432 S CA -0.308 57.895 58.200 0.005 0.000 0.870 432 S CB 1.204 64.390 63.200 -0.023 0.000 1.112 432 S HN 0.292 nan 8.310 nan 0.000 0.466 433 S N 2.249 117.968 115.700 0.031 0.000 2.522 433 S HA 0.200 4.670 4.470 -0.000 0.000 0.227 433 S C 0.254 174.893 174.600 0.064 0.000 0.986 433 S CA 0.274 58.500 58.200 0.043 0.000 0.929 433 S CB -0.193 63.023 63.200 0.027 0.000 0.769 433 S HN 0.489 nan 8.310 nan 0.000 0.529 434 K N 1.341 121.771 120.400 0.050 0.000 2.240 434 K HA 0.131 4.451 4.320 -0.000 0.000 0.271 434 K C 0.267 176.909 176.600 0.069 0.000 1.018 434 K CA -0.644 55.684 56.287 0.068 0.000 0.874 434 K CB 0.892 33.411 32.500 0.032 0.000 1.098 434 K HN 0.410 nan 8.250 nan 0.000 0.458 435 W N 3.619 124.883 121.300 -0.061 0.000 2.363 435 W HA -0.217 4.443 4.660 -0.000 0.000 0.296 435 W C 0.522 176.973 176.519 -0.114 0.000 1.212 435 W CA 1.608 58.865 57.345 -0.147 0.000 1.260 435 W CB 0.479 29.806 29.460 -0.221 0.000 1.131 435 W HN 0.651 nan 8.180 nan 0.000 0.530 436 E N 0.385 120.526 120.200 -0.098 0.000 2.118 436 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 436 E C 2.056 178.514 176.600 -0.236 0.000 0.992 436 E CA 1.950 58.252 56.400 -0.164 0.000 0.804 436 E CB -0.875 28.808 29.700 -0.027 0.000 0.741 436 E HN 0.132 nan 8.360 nan 0.000 0.458 437 V N 0.624 120.425 119.914 -0.189 0.000 2.307 437 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 437 V C 2.166 178.094 176.094 -0.276 0.000 1.045 437 V CA 1.486 63.682 62.300 -0.174 0.000 1.024 437 V CB -0.431 31.333 31.823 -0.099 0.000 0.651 437 V HN 0.237 nan 8.190 nan 0.000 0.449 438 I N 0.134 120.465 120.570 -0.397 0.000 2.163 438 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 438 I C 2.624 178.329 176.117 -0.686 0.000 1.085 438 I CA 2.175 63.152 61.300 -0.538 0.000 1.347 438 I CB -0.316 37.272 38.000 -0.688 0.000 1.044 438 I HN 0.391 nan 8.210 nan 0.000 0.408 439 E N 0.907 120.562 120.200 -0.908 0.000 2.106 439 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 439 E C 2.246 178.596 176.600 -0.417 0.000 0.984 439 E CA 1.140 57.106 56.400 -0.723 0.000 0.806 439 E CB -0.029 29.270 29.700 -0.669 0.000 0.750 439 E HN 0.478 nan 8.360 nan 0.000 0.458 440 A N 0.663 123.293 122.820 -0.316 0.000 1.908 440 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 440 A C 2.397 179.861 177.584 -0.201 0.000 1.181 440 A CA 1.824 53.741 52.037 -0.199 0.000 0.627 440 A CB -1.299 17.617 19.000 -0.140 0.000 0.818 440 A HN 0.455 nan 8.150 nan 0.000 0.445 441 G N -0.243 108.418 108.800 -0.232 0.000 2.421 441 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 441 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 441 G C 1.565 176.310 174.900 -0.258 0.000 1.171 441 G CA 1.014 45.995 45.100 -0.199 0.000 0.775 441 G HN 0.432 nan 8.290 nan 0.000 0.543 442 L N 0.126 121.101 121.223 -0.414 0.000 2.042 442 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 442 L C 2.838 179.376 176.870 -0.553 0.000 1.076 442 L CA 1.677 56.135 54.840 -0.636 0.000 0.749 442 L CB -0.327 41.042 42.059 -1.149 0.000 0.893 442 L HN 0.219 nan 8.230 nan 0.000 0.432 443 K N -0.033 120.144 120.400 -0.371 0.000 2.097 443 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 443 K C 2.328 178.909 176.600 -0.031 0.000 1.049 443 K CA 1.859 58.109 56.287 -0.062 0.000 0.933 443 K CB -0.110 32.380 32.500 -0.016 0.000 0.717 443 K HN 0.604 nan 8.250 nan 0.000 0.442 444 C N -0.018 119.232 119.300 -0.083 0.000 2.512 444 C HA 0.322 4.781 4.460 -0.000 0.000 0.276 444 C C 1.148 176.108 174.990 -0.049 0.000 1.368 444 C CA -0.882 58.104 59.018 -0.052 0.000 1.755 444 C CB -0.733 26.972 27.740 -0.058 0.000 2.008 444 C HN 0.199 nan 8.230 nan 0.000 0.511 445 L N 2.059 123.239 121.223 -0.071 0.000 2.439 445 L HA 0.193 4.533 4.340 -0.000 0.000 0.269 445 L C 0.307 177.166 176.870 -0.019 0.000 1.179 445 L CA 0.454 55.261 54.840 -0.054 0.000 0.828 445 L CB 0.542 42.557 42.059 -0.073 0.000 1.106 445 L HN 0.360 nan 8.230 nan 0.000 0.467 446 Q N 2.529 122.320 119.800 -0.015 0.000 2.771 446 Q HA 0.351 4.691 4.340 -0.000 0.000 0.239 446 Q C 0.555 176.557 176.000 0.004 0.000 1.231 446 Q CA 0.083 55.887 55.803 0.002 0.000 1.056 446 Q CB 0.987 29.721 28.738 -0.007 0.000 1.284 446 Q HN 0.865 nan 8.270 nan 0.000 0.558 447 G N 1.843 110.656 108.800 0.022 0.000 2.645 447 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.246 447 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.246 447 G C -0.154 174.744 174.900 -0.004 0.000 1.322 447 G CA -0.159 44.952 45.100 0.017 0.000 0.898 447 G HN 0.620 nan 8.290 nan 0.000 0.573 448 K N -1.390 119.005 120.400 -0.009 0.000 3.096 448 K HA -0.127 4.193 4.320 -0.000 0.000 0.266 448 K C 0.323 176.908 176.600 -0.025 0.000 1.043 448 K CA 1.367 57.643 56.287 -0.019 0.000 0.758 448 K CB -1.724 30.761 32.500 -0.024 0.000 1.260 448 K HN 1.898 nan 8.250 nan 0.000 0.481 449 S N -0.448 115.239 115.700 -0.022 0.000 2.569 449 S HA 0.829 5.298 4.470 -0.000 0.000 0.280 449 S C -0.379 174.212 174.600 -0.016 0.000 1.111 449 S CA -1.122 57.059 58.200 -0.032 0.000 0.887 449 S CB 2.346 65.509 63.200 -0.063 0.000 1.095 449 S HN 0.211 nan 8.310 nan 0.000 0.476 450 I N 1.920 122.479 120.570 -0.019 0.000 2.499 450 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 450 I C -0.828 175.287 176.117 -0.003 0.000 1.048 450 I CA -1.185 60.117 61.300 0.003 0.000 1.062 450 I CB 2.203 40.200 38.000 -0.005 0.000 1.238 450 I HN 0.451 nan 8.210 nan 0.000 0.426 451 V N 4.903 124.829 119.914 0.021 0.000 2.530 451 V HA 0.186 4.306 4.120 -0.000 0.000 0.282 451 V C 0.079 176.196 176.094 0.038 0.000 1.048 451 V CA -0.156 62.154 62.300 0.017 0.000 0.997 451 V CB 1.221 33.081 31.823 0.062 0.000 0.987 451 V HN 0.709 nan 8.190 nan 0.000 0.477 452 N N 3.373 122.091 118.700 0.029 0.000 2.746 452 N HA 0.449 5.189 4.740 -0.000 0.000 0.250 452 N C -0.731 174.815 175.510 0.059 0.000 1.146 452 N CA -0.029 53.049 53.050 0.047 0.000 0.828 452 N CB 1.237 39.742 38.487 0.031 0.000 1.158 452 N HN 0.873 nan 8.380 nan 0.000 0.519 453 S N 1.365 117.122 115.700 0.095 0.000 2.661 453 S HA 0.657 5.126 4.470 -0.000 0.000 0.268 453 S C -0.533 174.171 174.600 0.174 0.000 1.162 453 S CA -0.992 57.280 58.200 0.120 0.000 0.817 453 S CB 0.635 63.905 63.200 0.117 0.000 1.141 453 S HN 0.352 nan 8.310 nan 0.000 0.477 454 I N -0.806 119.873 120.570 0.182 0.000 2.910 454 I HA 0.955 5.125 4.170 -0.000 0.000 0.310 454 I C -0.394 175.893 176.117 0.285 0.000 1.043 454 I CA -0.693 60.746 61.300 0.231 0.000 1.053 454 I CB 2.037 40.128 38.000 0.152 0.000 1.242 454 I HN 1.085 nan 8.210 nan 0.000 0.452 455 S N 3.061 118.955 115.700 0.323 0.000 2.661 455 S HA 0.460 4.930 4.470 -0.000 0.000 0.268 455 S C -0.287 174.393 174.600 0.132 0.000 1.162 455 S CA -0.889 57.445 58.200 0.223 0.000 0.817 455 S CB 1.353 64.628 63.200 0.126 0.000 1.141 455 S HN 0.757 nan 8.310 nan 0.000 0.477 456 L N 1.209 122.384 121.223 -0.080 0.000 2.612 456 L HA 0.343 4.683 4.340 -0.000 0.000 0.230 456 L C 2.335 179.200 176.870 -0.007 0.000 1.140 456 L CA 0.101 54.849 54.840 -0.152 0.000 0.896 456 L CB -0.302 41.590 42.059 -0.278 0.000 1.065 456 L HN 0.867 nan 8.230 nan 0.000 0.447 457 K N 1.130 121.544 120.400 0.023 0.000 2.127 457 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 457 K C 1.177 177.768 176.600 -0.015 0.000 1.047 457 K CA 1.703 57.985 56.287 -0.009 0.000 0.927 457 K CB 0.141 32.414 32.500 -0.378 0.000 0.716 457 K HN 0.403 nan 8.250 nan 0.000 0.450 458 E N -0.419 119.758 120.200 -0.037 0.000 2.465 458 E HA 0.176 4.525 4.350 -0.000 0.000 0.195 458 E C -0.044 176.533 176.600 -0.039 0.000 1.028 458 E CA 0.051 56.427 56.400 -0.039 0.000 0.899 458 E CB 1.026 30.692 29.700 -0.057 0.000 1.032 458 E HN 0.497 nan 8.360 nan 0.000 0.468 459 G N 1.602 110.385 108.800 -0.029 0.000 2.612 459 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 459 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 459 G C 0.126 175.012 174.900 -0.024 0.000 1.274 459 G CA -0.223 44.858 45.100 -0.031 0.000 0.849 459 G HN 0.198 nan 8.290 nan 0.000 0.595 460 E N -0.460 119.729 120.200 -0.018 0.000 2.072 460 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 460 E C 2.111 178.739 176.600 0.047 0.000 0.985 460 E CA 1.458 57.871 56.400 0.021 0.000 0.801 460 E CB -0.041 29.660 29.700 0.003 0.000 0.750 460 E HN 0.623 nan 8.360 nan 0.000 0.452 461 E N -0.116 120.078 120.200 -0.010 0.000 2.058 461 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 461 E C 2.057 178.589 176.600 -0.112 0.000 0.997 461 E CA 1.545 57.920 56.400 -0.042 0.000 0.801 461 E CB 0.091 29.764 29.700 -0.045 0.000 0.746 461 E HN 0.144 nan 8.360 nan 0.000 0.450 462 V N 0.834 120.649 119.914 -0.165 0.000 2.295 462 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 462 V C 2.130 177.926 176.094 -0.498 0.000 1.049 462 V CA 1.989 64.057 62.300 -0.385 0.000 1.024 462 V CB -0.730 30.871 31.823 -0.369 0.000 0.648 462 V HN 0.372 nan 8.190 nan 0.000 0.447 463 F N 0.480 120.213 119.950 -0.361 0.000 2.091 463 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 463 F C 2.051 177.725 175.800 -0.212 0.000 1.103 463 F CA 1.842 59.686 58.000 -0.259 0.000 1.228 463 F CB -0.304 38.615 39.000 -0.136 0.000 0.984 463 F HN 0.030 nan 8.300 nan 0.000 0.477 464 L N -0.124 121.030 121.223 -0.115 0.000 2.093 464 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 464 L C 2.521 179.277 176.870 -0.190 0.000 1.085 464 L CA 1.695 56.438 54.840 -0.163 0.000 0.755 464 L CB -0.856 41.194 42.059 -0.015 0.000 0.904 464 L HN 0.238 nan 8.230 nan 0.000 0.435 465 E N -0.088 119.992 120.200 -0.201 0.000 2.038 465 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 465 E C 2.090 178.608 176.600 -0.137 0.000 1.000 465 E CA 1.661 57.964 56.400 -0.163 0.000 0.803 465 E CB -0.069 29.504 29.700 -0.212 0.000 0.750 465 E HN 0.601 nan 8.360 nan 0.000 0.448 466 H N -0.746 118.059 119.070 -0.441 0.000 2.321 466 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 466 H C 2.120 177.301 175.328 -0.244 0.000 1.087 466 H CA 0.616 56.295 56.048 -0.615 0.000 1.319 466 H CB -0.012 29.149 29.762 -1.003 0.000 1.379 466 H HN 0.279 nan 8.280 nan 0.000 0.501 467 A N 1.392 124.073 122.820 -0.231 0.000 1.940 467 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 467 A C 2.290 179.925 177.584 0.086 0.000 1.176 467 A CA 1.404 53.317 52.037 -0.207 0.000 0.631 467 A CB -0.384 18.279 19.000 -0.560 0.000 0.814 467 A HN 0.335 nan 8.150 nan 0.000 0.446 468 R N -0.679 119.845 120.500 0.039 0.000 2.081 468 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 468 R C 2.001 178.392 176.300 0.151 0.000 1.131 468 R CA 1.588 57.746 56.100 0.096 0.000 0.960 468 R CB -0.478 29.848 30.300 0.044 0.000 0.856 468 R HN 0.583 nan 8.270 nan 0.000 0.436 469 I N 0.584 121.274 120.570 0.200 0.000 2.226 469 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 469 I C 2.224 178.579 176.117 0.396 0.000 1.100 469 I CA 1.375 62.862 61.300 0.312 0.000 1.374 469 I CB -0.227 38.055 38.000 0.470 0.000 1.057 469 I HN 0.132 nan 8.210 nan 0.000 0.413 470 I N 0.684 121.491 120.570 0.395 0.000 2.179 470 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 470 I C 2.643 178.951 176.117 0.318 0.000 1.088 470 I CA 1.481 63.015 61.300 0.391 0.000 1.357 470 I CB -0.401 37.838 38.000 0.398 0.000 1.051 470 I HN 0.189 nan 8.210 nan 0.000 0.409 471 K N 0.863 121.435 120.400 0.288 0.000 2.063 471 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 471 K C 2.167 178.777 176.600 0.017 0.000 1.048 471 K CA 1.661 57.969 56.287 0.034 0.000 0.928 471 K CB -0.081 32.430 32.500 0.018 0.000 0.713 471 K HN 0.343 nan 8.250 nan 0.000 0.442 472 Q N -0.816 119.015 119.800 0.052 0.000 2.135 472 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 472 Q C 1.646 177.583 176.000 -0.105 0.000 0.981 472 Q CA 1.701 57.475 55.803 -0.049 0.000 0.856 472 Q CB -0.091 28.588 28.738 -0.098 0.000 0.902 472 Q HN 0.433 nan 8.270 nan 0.000 0.425 473 Y N -0.561 119.750 120.300 0.018 0.000 2.616 473 Y HA 0.012 4.562 4.550 -0.000 0.000 0.296 473 Y C 1.613 177.502 175.900 -0.019 0.000 1.154 473 Y CA 0.883 58.984 58.100 0.002 0.000 1.325 473 Y CB 0.094 38.561 38.460 0.012 0.000 1.007 473 Y HN 0.263 nan 8.280 nan 0.000 0.542 474 G N -0.117 108.733 108.800 0.082 0.000 2.153 474 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 474 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 474 G C 0.347 175.258 174.900 0.019 0.000 0.994 474 G CA 0.085 45.188 45.100 0.005 0.000 0.698 474 G HN 0.646 nan 8.290 nan 0.000 0.521 475 A N -0.390 122.478 122.820 0.080 0.000 2.322 475 A HA 0.928 5.248 4.320 -0.000 0.000 0.269 475 A C 0.855 178.506 177.584 0.111 0.000 1.094 475 A CA 0.797 52.882 52.037 0.079 0.000 0.807 475 A CB 0.823 19.873 19.000 0.084 0.000 1.047 475 A HN 2.020 nan 8.150 nan 0.000 0.487 476 A N 0.325 123.211 122.820 0.110 0.000 2.257 476 A HA 0.709 5.029 4.320 -0.000 0.000 0.289 476 A C 0.325 178.028 177.584 0.200 0.000 1.095 476 A CA 0.146 52.294 52.037 0.186 0.000 0.836 476 A CB 0.629 19.694 19.000 0.108 0.000 1.111 476 A HN 1.208 nan 8.150 nan 0.000 0.497 477 T N -0.233 114.440 114.554 0.199 0.000 2.952 477 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 477 T C -0.952 173.761 174.700 0.022 0.000 1.064 477 T CA -0.391 61.762 62.100 0.088 0.000 1.008 477 T CB 0.902 69.790 68.868 0.034 0.000 1.078 477 T HN 0.627 nan 8.240 nan 0.000 0.459 478 V N 5.072 125.007 119.914 0.035 0.000 2.614 478 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 478 V C 0.468 176.599 176.094 0.061 0.000 1.049 478 V CA -0.182 62.142 62.300 0.041 0.000 1.038 478 V CB 1.146 33.012 31.823 0.072 0.000 0.980 478 V HN 0.740 nan 8.190 nan 0.000 0.481 482 F N 2.492 122.433 119.950 -0.015 0.000 2.607 482 F HA 0.619 5.146 4.527 -0.000 0.000 0.322 482 F C -0.889 174.880 175.800 -0.051 0.000 1.176 482 F CA -0.981 57.005 58.000 -0.023 0.000 0.977 482 F CB 1.674 40.679 39.000 0.008 0.000 1.242 482 F HN 0.643 nan 8.300 nan 0.000 0.465 483 D N 2.309 122.847 120.400 0.230 0.000 2.758 483 D HA 0.280 4.920 4.640 -0.000 0.000 0.262 483 D C 0.331 176.731 176.300 0.167 0.000 1.113 483 D CA -0.389 53.684 54.000 0.121 0.000 1.114 483 D CB 0.473 41.255 40.800 -0.029 0.000 1.363 483 D HN 0.348 nan 8.370 nan 0.000 0.617 484 E N -0.789 119.446 120.200 0.059 0.000 2.409 484 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 484 E C 1.124 177.755 176.600 0.051 0.000 1.024 484 E CA 0.999 57.437 56.400 0.062 0.000 0.861 484 E CB -0.083 29.625 29.700 0.014 0.000 0.788 484 E HN 0.363 nan 8.360 nan 0.000 0.521 485 K N -0.463 119.940 120.400 0.005 0.000 2.361 485 K HA 0.287 4.606 4.320 -0.000 0.000 0.194 485 K C 0.637 177.186 176.600 -0.086 0.000 1.032 485 K CA 0.415 56.682 56.287 -0.034 0.000 1.048 485 K CB 1.051 33.516 32.500 -0.059 0.000 0.842 485 K HN 0.152 nan 8.250 nan 0.000 0.526 486 G N 1.338 110.043 108.800 -0.158 0.000 2.334 486 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.315 486 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.315 486 G C -1.748 172.482 174.900 -1.117 0.000 1.284 486 G CA -0.980 43.820 45.100 -0.501 0.000 0.985 486 G HN 0.102 nan 8.290 nan 0.000 0.504 487 Q N 0.172 119.138 119.800 -1.390 0.000 2.313 487 Q HA 0.555 4.895 4.340 -0.000 0.000 0.266 487 Q C 0.566 176.278 176.000 -0.479 0.000 0.989 487 Q CA 0.176 55.338 55.803 -1.069 0.000 0.890 487 Q CB 0.824 29.178 28.738 -0.641 0.000 1.200 487 Q HN 1.451 nan 8.270 nan 0.000 0.396 488 A N 4.359 126.985 122.820 -0.324 0.000 2.410 488 A HA 0.082 4.401 4.320 -0.000 0.000 0.292 488 A C 0.051 177.513 177.584 -0.204 0.000 1.232 488 A CA -0.336 51.572 52.037 -0.215 0.000 0.893 488 A CB -0.011 18.893 19.000 -0.161 0.000 1.131 488 A HN 0.937 nan 8.150 nan 0.000 0.530 489 D N 1.967 122.251 120.400 -0.194 0.000 2.338 489 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 489 D C 1.011 177.250 176.300 -0.101 0.000 0.967 489 D CA 1.328 55.179 54.000 -0.249 0.000 0.896 489 D CB -0.926 39.786 40.800 -0.147 0.000 1.028 489 D HN 0.504 nan 8.370 nan 0.000 0.493 490 T N -2.713 111.823 114.554 -0.030 0.000 2.899 490 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 490 T C 1.440 176.115 174.700 -0.042 0.000 1.004 490 T CA -0.205 61.903 62.100 0.014 0.000 1.043 490 T CB 1.895 70.765 68.868 0.003 0.000 1.013 490 T HN 0.105 nan 8.240 nan 0.000 0.518 491 A N 1.593 124.397 122.820 -0.027 0.000 1.892 491 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 491 A C 2.645 180.131 177.584 -0.163 0.000 1.188 491 A CA 2.186 54.175 52.037 -0.080 0.000 0.631 491 A CB -1.603 17.366 19.000 -0.051 0.000 0.822 491 A HN 1.303 nan 8.150 nan 0.000 0.447 492 A N -0.795 121.934 122.820 -0.150 0.000 1.902 492 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 492 A C 2.248 179.701 177.584 -0.219 0.000 1.181 492 A CA 1.496 53.410 52.037 -0.204 0.000 0.623 492 A CB -0.446 18.467 19.000 -0.145 0.000 0.818 492 A HN 0.432 nan 8.150 nan 0.000 0.443 493 R N 0.042 120.442 120.500 -0.167 0.000 2.075 493 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 493 R C 2.042 178.224 176.300 -0.197 0.000 1.126 493 R CA 1.611 57.610 56.100 -0.168 0.000 0.963 493 R CB -0.524 29.691 30.300 -0.140 0.000 0.858 493 R HN 0.609 nan 8.270 nan 0.000 0.435 494 K N 0.315 120.598 120.400 -0.195 0.000 2.057 494 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 494 K C 2.225 178.653 176.600 -0.286 0.000 1.049 494 K CA 1.256 57.421 56.287 -0.203 0.000 0.931 494 K CB -0.187 32.206 32.500 -0.179 0.000 0.714 494 K HN 0.121 nan 8.250 nan 0.000 0.440 495 I N 1.094 121.437 120.570 -0.378 0.000 2.252 495 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 495 I C 2.699 178.492 176.117 -0.539 0.000 1.102 495 I CA 1.128 62.064 61.300 -0.605 0.000 1.385 495 I CB -0.224 37.194 38.000 -0.970 0.000 1.064 495 I HN 0.287 nan 8.210 nan 0.000 0.414 496 E N 1.071 121.032 120.200 -0.399 0.000 2.038 496 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 496 E C 2.292 178.760 176.600 -0.220 0.000 1.000 496 E CA 1.980 58.211 56.400 -0.282 0.000 0.803 496 E CB 0.079 29.652 29.700 -0.212 0.000 0.750 496 E HN 0.271 nan 8.360 nan 0.000 0.448 497 V N 0.673 120.463 119.914 -0.208 0.000 2.307 497 V HA -0.310 3.810 4.120 -0.000 0.000 0.245 497 V C 2.648 178.634 176.094 -0.181 0.000 1.045 497 V CA 1.738 63.939 62.300 -0.164 0.000 1.024 497 V CB -0.513 31.235 31.823 -0.125 0.000 0.651 497 V HN 0.530 nan 8.190 nan 0.000 0.449 498 C N -0.441 118.679 119.300 -0.300 0.000 2.446 498 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 498 C C 2.780 177.552 174.990 -0.364 0.000 1.275 498 C CA 0.870 59.535 59.018 -0.588 0.000 1.727 498 C CB -0.854 26.281 27.740 -1.008 0.000 2.010 498 C HN 0.625 nan 8.230 nan 0.000 0.486 499 E N 1.345 121.431 120.200 -0.191 0.000 2.077 499 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 499 E C 2.382 179.035 176.600 0.088 0.000 0.989 499 E CA 1.264 57.679 56.400 0.026 0.000 0.800 499 E CB -0.368 29.352 29.700 0.034 0.000 0.746 499 E HN 0.644 nan 8.360 nan 0.000 0.452 500 R N 0.065 120.566 120.500 0.002 0.000 2.075 500 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 500 R C 2.305 178.637 176.300 0.053 0.000 1.126 500 R CA 1.365 57.473 56.100 0.013 0.000 0.963 500 R CB -0.307 29.958 30.300 -0.058 0.000 0.858 500 R HN 0.132 nan 8.270 nan 0.000 0.435 501 A N 0.139 122.988 122.820 0.049 0.000 1.933 501 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 501 A C 2.017 179.831 177.584 0.384 0.000 1.175 501 A CA 1.302 53.423 52.037 0.140 0.000 0.628 501 A CB -0.888 18.238 19.000 0.210 0.000 0.814 501 A HN 0.621 nan 8.150 nan 0.000 0.444 502 Y N 0.577 121.080 120.300 0.339 0.000 2.145 502 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 502 Y C 2.599 178.623 175.900 0.207 0.000 1.145 502 Y CA 2.115 60.428 58.100 0.355 0.000 1.148 502 Y CB -0.139 38.526 38.460 0.341 0.000 0.981 502 Y HN 0.183 nan 8.280 nan 0.000 0.507 503 R N 0.148 120.826 120.500 0.297 0.000 2.073 503 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 503 R C 2.345 178.702 176.300 0.095 0.000 1.134 503 R CA 1.738 57.937 56.100 0.164 0.000 0.952 503 R CB -1.111 29.284 30.300 0.159 0.000 0.850 503 R HN 0.432 nan 8.270 nan 0.000 0.433 504 L N 0.709 122.011 121.223 0.132 0.000 2.012 504 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 504 L C 2.604 179.553 176.870 0.132 0.000 1.073 504 L CA 1.338 56.269 54.840 0.152 0.000 0.748 504 L CB -0.515 41.690 42.059 0.242 0.000 0.891 504 L HN 0.152 nan 8.230 nan 0.000 0.431 505 L N -1.234 120.064 121.223 0.126 0.000 2.027 505 L HA -0.185 4.154 4.340 -0.000 0.000 0.206 505 L C 2.452 179.335 176.870 0.021 0.000 1.074 505 L CA 0.929 55.778 54.840 0.015 0.000 0.745 505 L CB -0.423 41.575 42.059 -0.101 0.000 0.898 505 L HN 0.050 nan 8.230 nan 0.000 0.433 506 V N -0.453 119.408 119.914 -0.090 0.000 2.323 506 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 506 V C 1.961 178.039 176.094 -0.028 0.000 1.041 506 V CA 1.795 64.026 62.300 -0.115 0.000 1.025 506 V CB -0.427 31.184 31.823 -0.354 0.000 0.656 506 V HN 0.407 nan 8.190 nan 0.000 0.451 507 D N -0.292 120.104 120.400 -0.006 0.000 2.162 507 D HA -0.051 4.588 4.640 -0.000 0.000 0.203 507 D C 2.210 178.528 176.300 0.030 0.000 0.967 507 D CA 1.035 55.047 54.000 0.021 0.000 0.840 507 D CB -0.022 40.798 40.800 0.035 0.000 0.972 507 D HN 0.387 nan 8.370 nan 0.000 0.482 508 K N -0.058 120.367 120.400 0.041 0.000 2.244 508 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 508 K C 1.744 178.369 176.600 0.042 0.000 1.052 508 K CA 0.224 56.536 56.287 0.042 0.000 0.980 508 K CB 0.877 33.407 32.500 0.051 0.000 0.838 508 K HN -0.050 nan 8.250 nan 0.000 0.481 509 V N 0.184 120.131 119.914 0.055 0.000 3.471 509 V HA 0.093 4.213 4.120 -0.000 0.000 0.258 509 V C 1.079 177.227 176.094 0.090 0.000 1.192 509 V CA 0.853 63.199 62.300 0.076 0.000 1.116 509 V CB 0.253 32.134 31.823 0.097 0.000 0.792 509 V HN 0.583 nan 8.190 nan 0.000 0.459 510 G N 0.572 109.416 108.800 0.073 0.000 2.198 510 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 510 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 510 G C -0.001 174.935 174.900 0.061 0.000 1.025 510 G CA 0.166 45.295 45.100 0.047 0.000 0.769 510 G HN 0.399 nan 8.290 nan 0.000 0.507 511 F N 0.928 120.845 119.950 -0.054 0.000 2.529 511 F HA 0.380 4.907 4.527 -0.000 0.000 0.365 511 F C 0.951 176.720 175.800 -0.051 0.000 1.102 511 F CA -0.400 57.569 58.000 -0.052 0.000 1.271 511 F CB 0.583 39.541 39.000 -0.071 0.000 1.120 511 F HN 0.165 nan 8.300 nan 0.000 0.579 512 N N 7.370 125.954 118.700 -0.194 0.000 2.438 512 N HA 0.070 4.810 4.740 -0.000 0.000 0.267 512 N C -1.792 173.793 175.510 0.125 0.000 1.222 512 N CA -1.905 51.126 53.050 -0.032 0.000 0.930 512 N CB 0.853 39.284 38.487 -0.094 0.000 1.083 512 N HN 0.236 nan 8.380 nan 0.000 0.476 513 P HA -0.148 nan 4.420 nan 0.000 0.220 513 P C 0.588 177.908 177.300 0.033 0.000 1.148 513 P CA 1.405 64.533 63.100 0.046 0.000 0.803 513 P CB 0.029 31.723 31.700 -0.010 0.000 0.782 514 H N -0.554 118.570 119.070 0.091 0.000 2.545 514 H HA -0.004 4.552 4.556 -0.000 0.000 0.282 514 H C 0.603 176.060 175.328 0.215 0.000 1.020 514 H CA 0.898 57.002 56.048 0.094 0.000 1.243 514 H CB -0.171 29.641 29.762 0.083 0.000 1.377 514 H HN 0.188 nan 8.280 nan 0.000 0.581 515 D N 0.484 121.054 120.400 0.283 0.000 2.340 515 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 515 D C 0.441 176.959 176.300 0.364 0.000 1.081 515 D CA 0.090 54.259 54.000 0.282 0.000 0.842 515 D CB 0.567 41.451 40.800 0.140 0.000 0.934 515 D HN 0.297 nan 8.370 nan 0.000 0.511 516 I N 1.446 122.169 120.570 0.255 0.000 2.315 516 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 516 I C 0.033 176.120 176.117 -0.049 0.000 1.006 516 I CA -0.436 60.860 61.300 -0.006 0.000 1.265 516 I CB 1.430 39.322 38.000 -0.180 0.000 1.387 516 I HN -0.340 nan 8.210 nan 0.000 0.475 517 I N 6.684 127.191 120.570 -0.105 0.000 2.390 517 I HA 0.291 4.461 4.170 -0.000 0.000 0.283 517 I C -0.592 175.468 176.117 -0.096 0.000 1.016 517 I CA -0.433 60.862 61.300 -0.008 0.000 1.151 517 I CB 0.755 38.785 38.000 0.050 0.000 1.293 517 I HN 0.307 nan 8.210 nan 0.000 0.458 518 F N 4.131 124.173 119.950 0.153 0.000 2.412 518 F HA 0.234 4.761 4.527 -0.000 0.000 0.348 518 F C 0.726 176.600 175.800 0.123 0.000 1.102 518 F CA -0.265 57.808 58.000 0.121 0.000 1.196 518 F CB 0.551 39.604 39.000 0.089 0.000 1.144 518 F HN 0.374 nan 8.300 nan 0.000 0.541 519 D N 4.885 125.490 120.400 0.342 0.000 2.446 519 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 519 D C -2.261 174.190 176.300 0.252 0.000 1.137 519 D CA -2.161 52.017 54.000 0.296 0.000 0.890 519 D CB 1.686 42.635 40.800 0.248 0.000 1.071 519 D HN 0.127 nan 8.370 nan 0.000 0.528 520 P HA 0.086 nan 4.420 nan 0.000 0.242 520 P C -0.976 176.435 177.300 0.185 0.000 1.197 520 P CA 0.020 63.133 63.100 0.021 0.000 0.765 520 P CB 0.068 31.562 31.700 -0.343 0.000 0.936 521 N N -1.812 117.106 118.700 0.365 0.000 2.923 521 N HA -0.083 4.657 4.740 -0.000 0.000 0.266 521 N C -0.873 174.786 175.510 0.248 0.000 1.595 521 N CA 0.140 53.331 53.050 0.236 0.000 1.455 521 N CB -1.410 37.119 38.487 0.070 0.000 0.816 521 N HN -0.173 nan 8.380 nan 0.000 0.485 522 V N 4.094 124.017 119.914 0.015 0.000 2.408 522 V HA 0.362 4.482 4.120 -0.000 0.000 0.267 522 V C 0.983 176.947 176.094 -0.217 0.000 1.047 522 V CA -0.160 61.968 62.300 -0.286 0.000 0.937 522 V CB 0.758 32.243 31.823 -0.563 0.000 0.999 522 V HN 0.365 nan 8.190 nan 0.000 0.472 523 L N 3.932 125.047 121.223 -0.179 0.000 2.342 523 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 523 L C 0.642 177.494 176.870 -0.030 0.000 1.008 523 L CA -0.841 53.921 54.840 -0.130 0.000 0.818 523 L CB 1.745 43.634 42.059 -0.282 0.000 1.296 523 L HN 0.656 nan 8.230 nan 0.000 0.427 524 A N 1.870 124.702 122.820 0.019 0.000 2.540 524 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 524 A C 0.048 177.730 177.584 0.163 0.000 1.061 524 A CA -0.165 51.919 52.037 0.079 0.000 0.758 524 A CB 0.094 19.208 19.000 0.191 0.000 0.991 524 A HN 0.566 nan 8.150 nan 0.000 0.502 525 V N -0.735 119.263 119.914 0.140 0.000 3.267 525 V HA 0.835 4.954 4.120 -0.000 0.000 0.317 525 V C 0.984 177.169 176.094 0.153 0.000 1.131 525 V CA -0.411 61.977 62.300 0.147 0.000 1.031 525 V CB 0.477 32.376 31.823 0.126 0.000 1.159 525 V HN 2.724 nan 8.190 nan 0.000 0.454 526 A N 0.082 122.977 122.820 0.125 0.000 2.745 526 A HA -0.170 4.150 4.320 -0.000 0.000 0.296 526 A C 1.172 178.762 177.584 0.011 0.000 1.500 526 A CA 1.409 53.505 52.037 0.099 0.000 0.766 526 A CB -2.444 16.703 19.000 0.244 0.000 1.030 526 A HN 2.336 nan 8.150 nan 0.000 0.489 527 T N -3.738 110.844 114.554 0.046 0.000 3.107 527 T HA 0.448 4.798 4.350 -0.000 0.000 0.249 527 T C 2.242 176.928 174.700 -0.023 0.000 1.096 527 T CA 1.389 63.515 62.100 0.044 0.000 1.012 527 T CB 0.244 69.244 68.868 0.219 0.000 0.977 527 T HN 2.432 nan 8.240 nan 0.000 0.527 528 G N 1.385 110.154 108.800 -0.051 0.000 2.205 528 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.261 528 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.261 528 G C -0.006 174.823 174.900 -0.118 0.000 0.980 528 G CA 0.137 45.196 45.100 -0.070 0.000 0.632 528 G HN 0.646 nan 8.290 nan 0.000 0.533 529 I N 1.054 121.501 120.570 -0.204 0.000 2.330 529 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 529 I C 1.362 177.263 176.117 -0.361 0.000 1.001 529 I CA -0.330 60.753 61.300 -0.361 0.000 1.193 529 I CB 1.641 39.229 38.000 -0.687 0.000 1.345 529 I HN 0.286 nan 8.210 nan 0.000 0.461 530 E N 4.129 124.191 120.200 -0.229 0.000 2.204 530 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 530 E C 1.092 177.586 176.600 -0.177 0.000 0.990 530 E CA 1.408 57.714 56.400 -0.158 0.000 0.821 530 E CB 0.366 30.006 29.700 -0.101 0.000 0.750 530 E HN 0.620 nan 8.360 nan 0.000 0.477 531 E N -0.390 119.680 120.200 -0.217 0.000 2.409 531 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 531 E C 0.953 177.404 176.600 -0.249 0.000 1.024 531 E CA 0.908 57.219 56.400 -0.149 0.000 0.861 531 E CB -0.110 29.557 29.700 -0.056 0.000 0.788 531 E HN 0.565 nan 8.360 nan 0.000 0.521 532 H N -0.986 117.779 119.070 -0.508 0.000 2.553 532 H HA 0.171 4.727 4.556 -0.000 0.000 0.265 532 H C 1.028 175.953 175.328 -0.672 0.000 0.964 532 H CA -0.337 55.082 56.048 -1.049 0.000 1.156 532 H CB 0.431 29.884 29.762 -0.517 0.000 1.411 532 H HN 0.057 nan 8.280 nan 0.000 0.558 533 N N 1.116 119.681 118.700 -0.225 0.000 2.289 533 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 533 N C 1.268 176.754 175.510 -0.040 0.000 1.016 533 N CA 0.992 53.989 53.050 -0.088 0.000 0.872 533 N CB -0.092 38.363 38.487 -0.053 0.000 0.973 533 N HN 0.320 nan 8.380 nan 0.000 0.433 534 N N -0.464 118.202 118.700 -0.056 0.000 2.270 534 N HA 0.043 4.783 4.740 -0.000 0.000 0.198 534 N C 0.575 176.211 175.510 0.210 0.000 1.117 534 N CA -0.048 53.041 53.050 0.066 0.000 0.845 534 N CB 0.016 38.542 38.487 0.065 0.000 0.980 534 N HN 0.090 nan 8.380 nan 0.000 0.486 535 Y N 0.212 120.568 120.300 0.095 0.000 2.274 535 Y HA 0.031 4.581 4.550 -0.000 0.000 0.290 535 Y C 2.234 178.221 175.900 0.145 0.000 1.145 535 Y CA 0.660 58.814 58.100 0.091 0.000 1.203 535 Y CB -0.847 37.636 38.460 0.038 0.000 0.984 535 Y HN 0.142 nan 8.280 nan 0.000 0.533 536 A N -0.643 122.363 122.820 0.310 0.000 1.897 536 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 536 A C 2.483 180.306 177.584 0.398 0.000 1.181 536 A CA 1.517 53.776 52.037 0.371 0.000 0.620 536 A CB -1.045 18.158 19.000 0.339 0.000 0.821 536 A HN 0.193 nan 8.150 nan 0.000 0.443 537 V N 0.871 120.943 119.914 0.264 0.000 2.343 537 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 537 V C 2.136 178.349 176.094 0.198 0.000 1.051 537 V CA 2.269 64.684 62.300 0.193 0.000 1.036 537 V CB -0.802 31.093 31.823 0.121 0.000 0.654 537 V HN 0.501 nan 8.190 nan 0.000 0.451 538 D N -0.497 120.034 120.400 0.218 0.000 2.117 538 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 538 D C 1.934 178.336 176.300 0.169 0.000 0.987 538 D CA 1.401 55.501 54.000 0.167 0.000 0.829 538 D CB -0.286 40.620 40.800 0.178 0.000 0.961 538 D HN 0.456 nan 8.370 nan 0.000 0.460 539 F N 1.501 121.533 119.950 0.135 0.000 2.095 539 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 539 F C 2.288 178.166 175.800 0.131 0.000 1.104 539 F CA 1.236 59.329 58.000 0.156 0.000 1.232 539 F CB -0.284 38.886 39.000 0.283 0.000 0.987 539 F HN -0.137 nan 8.300 nan 0.000 0.475 540 I N 0.054 120.848 120.570 0.373 0.000 2.286 540 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 540 I C 2.486 178.643 176.117 0.067 0.000 1.115 540 I CA 1.759 63.175 61.300 0.194 0.000 1.392 540 I CB -0.580 37.515 38.000 0.159 0.000 1.065 540 I HN 0.284 nan 8.210 nan 0.000 0.418 541 E N 1.334 121.574 120.200 0.066 0.000 2.072 541 E HA -0.225 4.124 4.350 -0.000 0.000 0.191 541 E C 2.302 178.912 176.600 0.018 0.000 0.985 541 E CA 1.225 57.650 56.400 0.042 0.000 0.801 541 E CB -0.015 29.709 29.700 0.040 0.000 0.750 541 E HN 0.460 nan 8.360 nan 0.000 0.452 542 A N 0.502 123.292 122.820 -0.051 0.000 1.902 542 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 542 A C 2.391 179.934 177.584 -0.070 0.000 1.181 542 A CA 2.065 54.044 52.037 -0.097 0.000 0.623 542 A CB -1.070 17.807 19.000 -0.205 0.000 0.818 542 A HN 0.350 nan 8.150 nan 0.000 0.443 543 T N -0.106 114.346 114.554 -0.169 0.000 2.635 543 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 543 T C 2.002 176.692 174.700 -0.016 0.000 1.040 543 T CA 1.808 63.834 62.100 -0.122 0.000 1.156 543 T CB -0.877 67.924 68.868 -0.111 0.000 0.863 543 T HN 0.625 nan 8.240 nan 0.000 0.430 544 G N -0.266 108.539 108.800 0.008 0.000 2.491 544 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.218 544 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.218 544 G C 1.359 176.275 174.900 0.027 0.000 1.180 544 G CA 1.029 46.139 45.100 0.017 0.000 0.774 544 G HN 0.612 nan 8.290 nan 0.000 0.562 545 W N 1.081 122.320 121.300 -0.102 0.000 2.355 545 W HA -0.022 4.638 4.660 -0.000 0.000 0.309 545 W C 2.497 178.932 176.519 -0.140 0.000 1.206 545 W CA 1.453 58.730 57.345 -0.113 0.000 1.284 545 W CB -0.202 29.185 29.460 -0.121 0.000 1.145 545 W HN 0.196 nan 8.180 nan 0.000 0.502 546 I N 0.640 121.322 120.570 0.188 0.000 2.163 546 I HA -0.376 3.793 4.170 -0.000 0.000 0.243 546 I C 2.538 178.560 176.117 -0.158 0.000 1.085 546 I CA 1.348 62.662 61.300 0.024 0.000 1.347 546 I CB -0.608 37.414 38.000 0.036 0.000 1.044 546 I HN -0.094 nan 8.210 nan 0.000 0.408 547 R N 0.990 121.427 120.500 -0.106 0.000 2.148 547 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 547 R C 2.036 178.223 176.300 -0.188 0.000 1.103 547 R CA 1.099 57.130 56.100 -0.115 0.000 0.983 547 R CB -0.465 29.800 30.300 -0.057 0.000 0.874 547 R HN 0.450 nan 8.270 nan 0.000 0.451 548 K N -0.240 120.002 120.400 -0.263 0.000 2.305 548 K HA 0.086 4.405 4.320 -0.000 0.000 0.199 548 K C 1.296 177.630 176.600 -0.443 0.000 1.047 548 K CA 0.584 56.683 56.287 -0.313 0.000 0.976 548 K CB 0.265 32.574 32.500 -0.317 0.000 0.765 548 K HN 0.129 nan 8.250 nan 0.000 0.474 549 N N -0.163 118.143 118.700 -0.657 0.000 2.317 549 N HA 0.109 4.848 4.740 -0.000 0.000 0.199 549 N C -0.283 174.846 175.510 -0.635 0.000 1.145 549 N CA 0.221 52.786 53.050 -0.808 0.000 0.882 549 N CB 1.041 38.520 38.487 -1.680 0.000 1.113 549 N HN 0.015 nan 8.380 nan 0.000 0.486 550 L N 2.981 123.849 121.223 -0.592 0.000 2.371 550 L HA 0.437 4.777 4.340 -0.000 0.000 0.262 550 L C -2.575 173.990 176.870 -0.509 0.000 1.054 550 L CA -1.555 52.802 54.840 -0.806 0.000 0.924 550 L CB 1.347 42.947 42.059 -0.765 0.000 1.295 550 L HN -0.358 nan 8.230 nan 0.000 0.441 551 P HA 0.076 nan 4.420 nan 0.000 0.263 551 P C 0.997 178.248 177.300 -0.082 0.000 1.195 551 P CA 0.760 63.788 63.100 -0.120 0.000 0.762 551 P CB 1.000 32.685 31.700 -0.025 0.000 0.799 552 G N 2.334 111.009 108.800 -0.209 0.000 2.241 552 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 552 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 552 G C 0.472 175.138 174.900 -0.390 0.000 0.998 552 G CA -0.005 44.821 45.100 -0.457 0.000 0.621 552 G HN 0.846 nan 8.290 nan 0.000 0.519 553 A N 1.316 124.050 122.820 -0.143 0.000 2.407 553 A HA 0.622 4.942 4.320 -0.000 0.000 0.248 553 A C 0.487 177.969 177.584 -0.170 0.000 1.082 553 A CA -0.061 51.944 52.037 -0.054 0.000 0.785 553 A CB 0.149 19.314 19.000 0.274 0.000 1.020 553 A HN 0.491 nan 8.150 nan 0.000 0.489 554 H N -0.067 119.051 119.070 0.081 0.000 2.517 554 H HA 0.576 5.132 4.556 -0.000 0.000 0.346 554 H C -0.780 174.627 175.328 0.132 0.000 1.222 554 H CA -0.439 55.657 56.048 0.081 0.000 1.314 554 H CB 1.518 31.306 29.762 0.045 0.000 1.609 554 H HN 0.354 nan 8.280 nan 0.000 0.571 555 V N 1.045 121.116 119.914 0.262 0.000 2.577 555 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 555 V C 0.018 176.261 176.094 0.248 0.000 1.042 555 V CA -0.492 61.954 62.300 0.243 0.000 0.872 555 V CB 1.827 33.752 31.823 0.169 0.000 0.998 555 V HN 0.794 nan 8.190 nan 0.000 0.423 556 S N 2.577 118.442 115.700 0.276 0.000 2.740 556 S HA 0.999 5.469 4.470 -0.000 0.000 0.300 556 S C -0.368 174.485 174.600 0.420 0.000 1.147 556 S CA 0.133 58.496 58.200 0.272 0.000 0.871 556 S CB 2.174 65.459 63.200 0.142 0.000 1.173 556 S HN 1.381 nan 8.310 nan 0.000 0.510 557 G N -0.630 108.359 108.800 0.315 0.000 2.632 557 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 557 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 557 G C -0.570 174.369 174.900 0.065 0.000 1.465 557 G CA -0.141 45.100 45.100 0.236 0.000 0.824 557 G HN 0.996 nan 8.290 nan 0.000 0.509 558 G N 0.239 109.025 108.800 -0.023 0.000 2.770 558 G HA2 0.458 4.418 3.960 -0.000 0.000 0.307 558 G HA3 0.458 4.418 3.960 -0.000 0.000 0.307 558 G C 1.042 175.800 174.900 -0.237 0.000 0.863 558 G CA 0.079 45.122 45.100 -0.094 0.000 1.595 558 G HN 0.717 nan 8.290 nan 0.000 0.496 559 V N 2.279 122.054 119.914 -0.231 0.000 2.332 559 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 559 V C 2.867 178.614 176.094 -0.579 0.000 1.055 559 V CA 2.391 64.467 62.300 -0.374 0.000 1.038 559 V CB -0.345 31.346 31.823 -0.219 0.000 0.651 559 V HN 0.589 nan 8.190 nan 0.000 0.450 560 S N 0.306 115.675 115.700 -0.553 0.000 2.447 560 S HA -0.165 4.304 4.470 -0.000 0.000 0.233 560 S C 1.654 175.906 174.600 -0.580 0.000 1.006 560 S CA 1.404 59.288 58.200 -0.527 0.000 0.957 560 S CB -0.588 62.452 63.200 -0.268 0.000 0.773 560 S HN 0.745 nan 8.310 nan 0.000 0.507 561 N N 1.502 119.746 118.700 -0.760 0.000 2.289 561 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 561 N C 1.565 176.541 175.510 -0.889 0.000 1.016 561 N CA 0.568 52.829 53.050 -1.316 0.000 0.872 561 N CB -0.277 37.801 38.487 -0.680 0.000 0.973 561 N HN 0.203 nan 8.380 nan 0.000 0.433 562 L N 0.835 121.733 121.223 -0.543 0.000 2.081 562 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 562 L C 1.541 178.339 176.870 -0.120 0.000 1.080 562 L CA 1.559 56.191 54.840 -0.346 0.000 0.754 562 L CB -0.467 41.327 42.059 -0.442 0.000 0.893 562 L HN 0.203 nan 8.230 nan 0.000 0.433 563 S N -2.363 113.308 115.700 -0.048 0.000 2.582 563 S HA 0.093 4.563 4.470 -0.000 0.000 0.234 563 S C 1.454 176.220 174.600 0.276 0.000 0.961 563 S CA -0.471 57.832 58.200 0.172 0.000 0.953 563 S CB -0.746 62.548 63.200 0.156 0.000 0.800 563 S HN 0.225 nan 8.310 nan 0.000 0.471 564 F N 3.150 123.171 119.950 0.119 0.000 2.154 564 F HA -0.066 4.460 4.527 -0.000 0.000 0.301 564 F C 2.516 178.325 175.800 0.014 0.000 1.087 564 F CA 0.407 58.445 58.000 0.064 0.000 1.274 564 F CB -1.203 37.816 39.000 0.032 0.000 1.009 564 F HN 0.270 nan 8.300 nan 0.000 0.485 565 S N -1.117 114.673 115.700 0.150 0.000 2.507 565 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 565 S C 1.034 175.346 174.600 -0.479 0.000 0.988 565 S CA 0.586 58.668 58.200 -0.198 0.000 0.944 565 S CB -0.538 62.443 63.200 -0.364 0.000 0.762 565 S HN 0.261 nan 8.310 nan 0.000 0.526 566 F N 1.484 121.489 119.950 0.092 0.000 2.772 566 F HA 0.339 4.866 4.527 -0.000 0.000 0.302 566 F C 0.689 176.529 175.800 0.067 0.000 1.136 566 F CA -0.889 57.147 58.000 0.060 0.000 1.322 566 F CB -0.017 39.000 39.000 0.029 0.000 0.967 566 F HN -0.209 nan 8.300 nan 0.000 0.513 567 R N 0.326 120.929 120.500 0.172 0.000 2.537 567 R HA 0.252 4.592 4.340 -0.000 0.000 0.281 567 R C 1.421 177.785 176.300 0.108 0.000 0.988 567 R CA 1.222 57.404 56.100 0.137 0.000 1.077 567 R CB -0.115 30.237 30.300 0.086 0.000 0.932 567 R HN 0.564 nan 8.270 nan 0.000 0.409 568 G N 2.336 111.197 108.800 0.102 0.000 2.199 568 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 568 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 568 G C -0.083 174.877 174.900 0.101 0.000 0.982 568 G CA 0.186 45.337 45.100 0.085 0.000 0.632 568 G HN 0.658 nan 8.290 nan 0.000 0.529 569 N N 1.069 119.850 118.700 0.135 0.000 2.898 569 N HA 0.388 5.128 4.740 -0.000 0.000 0.245 569 N C 0.985 176.556 175.510 0.101 0.000 1.185 569 N CA -0.623 52.507 53.050 0.134 0.000 0.879 569 N CB 0.540 39.136 38.487 0.182 0.000 1.157 569 N HN 0.109 nan 8.380 nan 0.000 0.503 570 N N 0.360 119.113 118.700 0.089 0.000 2.244 570 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 570 N C 1.305 176.826 175.510 0.019 0.000 1.016 570 N CA 0.920 54.005 53.050 0.058 0.000 0.866 570 N CB -0.123 38.406 38.487 0.070 0.000 0.980 570 N HN 0.560 nan 8.380 nan 0.000 0.430 571 Y N 1.723 122.004 120.300 -0.033 0.000 2.145 571 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 571 Y C 2.126 177.957 175.900 -0.114 0.000 1.145 571 Y CA 1.288 59.352 58.100 -0.060 0.000 1.148 571 Y CB -0.231 38.199 38.460 -0.050 0.000 0.981 571 Y HN -0.091 nan 8.280 nan 0.000 0.507 572 I N 0.729 121.234 120.570 -0.108 0.000 2.226 572 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 572 I C 2.379 178.248 176.117 -0.414 0.000 1.100 572 I CA 1.567 62.701 61.300 -0.276 0.000 1.374 572 I CB -1.190 36.660 38.000 -0.250 0.000 1.057 572 I HN 0.345 nan 8.210 nan 0.000 0.413 573 R N 0.648 120.960 120.500 -0.313 0.000 2.083 573 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 573 R C 2.121 177.891 176.300 -0.883 0.000 1.137 573 R CA 1.413 57.240 56.100 -0.456 0.000 0.951 573 R CB -0.339 29.834 30.300 -0.212 0.000 0.851 573 R HN 0.494 nan 8.270 nan 0.000 0.434 574 E N 0.739 120.585 120.200 -0.590 0.000 2.106 574 E HA -0.060 4.289 4.350 -0.000 0.000 0.192 574 E C 0.914 177.258 176.600 -0.427 0.000 0.984 574 E CA 0.578 56.701 56.400 -0.461 0.000 0.806 574 E CB -0.017 29.538 29.700 -0.241 0.000 0.750 574 E HN 0.297 nan 8.360 nan 0.000 0.458 578 A N 1.322 124.236 122.820 0.156 0.000 1.902 578 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 578 A C 2.168 179.897 177.584 0.241 0.000 1.181 578 A CA 2.018 54.143 52.037 0.148 0.000 0.623 578 A CB -0.701 18.352 19.000 0.088 0.000 0.818 578 A HN 0.163 nan 8.150 nan 0.000 0.443 579 V N -1.203 118.874 119.914 0.273 0.000 2.343 579 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 579 V C 2.274 178.613 176.094 0.408 0.000 1.051 579 V CA 2.115 64.656 62.300 0.401 0.000 1.036 579 V CB -0.932 31.079 31.823 0.313 0.000 0.654 579 V HN 0.647 nan 8.190 nan 0.000 0.451 580 F N 0.431 120.495 119.950 0.190 0.000 2.102 580 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 580 F C 2.055 177.918 175.800 0.105 0.000 1.105 580 F CA 1.709 59.800 58.000 0.152 0.000 1.239 580 F CB -0.302 38.740 39.000 0.071 0.000 0.991 580 F HN 0.017 nan 8.300 nan 0.000 0.474 581 L N -0.976 120.265 121.223 0.029 0.000 2.046 581 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 581 L C 2.407 179.127 176.870 -0.250 0.000 1.077 581 L CA 1.692 56.416 54.840 -0.193 0.000 0.747 581 L CB -1.066 40.893 42.059 -0.166 0.000 0.896 581 L HN 0.274 nan 8.230 nan 0.000 0.432 582 Y N 0.169 120.280 120.300 -0.316 0.000 2.128 582 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 582 Y C 2.828 178.406 175.900 -0.536 0.000 1.154 582 Y CA 1.922 59.706 58.100 -0.526 0.000 1.149 582 Y CB -0.189 37.733 38.460 -0.897 0.000 0.976 582 Y HN 0.209 nan 8.280 nan 0.000 0.505 583 H N -0.950 118.034 119.070 -0.143 0.000 2.403 583 H HA 0.065 4.621 4.556 -0.000 0.000 0.298 583 H C 2.326 177.509 175.328 -0.242 0.000 1.059 583 H CA 1.083 57.028 56.048 -0.171 0.000 1.363 583 H CB -0.527 29.230 29.762 -0.009 0.000 1.410 583 H HN 0.505 nan 8.280 nan 0.000 0.528 584 A N 1.169 123.836 122.820 -0.256 0.000 1.898 584 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 584 A C 2.574 180.077 177.584 -0.136 0.000 1.181 584 A CA 0.798 52.690 52.037 -0.241 0.000 0.620 584 A CB -0.675 18.012 19.000 -0.522 0.000 0.819 584 A HN 0.239 nan 8.150 nan 0.000 0.442 585 I N -0.514 119.932 120.570 -0.205 0.000 2.286 585 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 585 I C 2.681 178.706 176.117 -0.153 0.000 1.115 585 I CA 1.371 62.582 61.300 -0.149 0.000 1.392 585 I CB -0.366 37.481 38.000 -0.255 0.000 1.065 585 I HN 0.434 nan 8.210 nan 0.000 0.418 586 Q N 0.102 119.752 119.800 -0.250 0.000 2.226 586 Q HA -0.205 4.134 4.340 -0.000 0.000 0.204 586 Q C 1.800 177.733 176.000 -0.112 0.000 0.975 586 Q CA 0.976 56.648 55.803 -0.218 0.000 0.866 586 Q CB 0.064 28.621 28.738 -0.302 0.000 0.915 586 Q HN 0.475 nan 8.270 nan 0.000 0.440 587 Q N -0.808 118.947 119.800 -0.076 0.000 2.403 587 Q HA 0.166 4.506 4.340 -0.000 0.000 0.203 587 Q C 0.561 176.551 176.000 -0.017 0.000 0.932 587 Q CA 0.724 56.507 55.803 -0.034 0.000 0.945 587 Q CB 1.250 29.982 28.738 -0.011 0.000 1.045 587 Q HN 0.369 nan 8.270 nan 0.000 0.511 593 I N 1.593 122.196 120.570 0.054 0.000 2.379 593 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 593 I C 0.564 176.678 176.117 -0.004 0.000 1.063 593 I CA -0.554 60.753 61.300 0.011 0.000 1.351 593 I CB 0.900 38.895 38.000 -0.007 0.000 1.410 593 I HN 0.466 nan 8.210 nan 0.000 0.505 594 V N 2.753 122.672 119.914 0.008 0.000 3.159 594 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 594 V C -0.455 175.637 176.094 -0.003 0.000 1.190 594 V CA -1.031 61.264 62.300 -0.008 0.000 1.037 594 V CB 2.038 33.900 31.823 0.065 0.000 1.060 594 V HN 0.652 nan 8.190 nan 0.000 0.437 595 N N 3.394 122.093 118.700 -0.002 0.000 2.415 595 N HA 0.373 5.112 4.740 -0.000 0.000 0.250 595 N C -1.401 174.137 175.510 0.046 0.000 1.127 595 N CA -1.756 51.309 53.050 0.025 0.000 0.945 595 N CB 1.310 39.824 38.487 0.045 0.000 1.196 595 N HN 0.667 nan 8.380 nan 0.000 0.499 596 P HA 0.070 nan 4.420 nan 0.000 0.233 596 P C 0.605 177.937 177.300 0.053 0.000 1.167 596 P CA 0.339 63.472 63.100 0.055 0.000 0.770 596 P CB 0.220 31.948 31.700 0.048 0.000 0.837 600 V N 3.892 123.814 119.914 0.012 0.000 2.461 600 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 600 V C -0.049 176.051 176.094 0.010 0.000 1.047 600 V CA -0.246 62.053 62.300 -0.001 0.000 0.955 600 V CB 1.062 32.806 31.823 -0.131 0.000 0.988 600 V HN 0.376 nan 8.190 nan 0.000 0.471 601 L N 4.660 125.901 121.223 0.030 0.000 2.334 601 L HA 0.313 4.653 4.340 -0.000 0.000 0.277 601 L C 1.120 178.019 176.870 0.048 0.000 1.075 601 L CA -0.483 54.387 54.840 0.050 0.000 0.804 601 L CB 0.603 42.693 42.059 0.051 0.000 1.174 601 L HN 0.686 nan 8.230 nan 0.000 0.438 602 Y N 2.383 122.647 120.300 -0.059 0.000 2.102 602 Y HA -0.366 4.184 4.550 -0.000 0.000 0.280 602 Y C 2.583 178.408 175.900 -0.125 0.000 1.178 602 Y CA 2.293 60.320 58.100 -0.122 0.000 1.146 602 Y CB 0.132 38.472 38.460 -0.201 0.000 0.968 602 Y HN 0.779 nan 8.280 nan 0.000 0.504 603 S N -1.285 114.448 115.700 0.055 0.000 2.515 603 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 603 S C 1.247 175.811 174.600 -0.060 0.000 0.987 603 S CA 1.069 59.260 58.200 -0.014 0.000 0.936 603 S CB -0.176 63.061 63.200 0.061 0.000 0.766 603 S HN 0.482 nan 8.310 nan 0.000 0.528 604 D N 1.303 121.677 120.400 -0.043 0.000 2.349 604 D HA 0.262 4.902 4.640 -0.000 0.000 0.215 604 D C 0.296 176.577 176.300 -0.033 0.000 1.016 604 D CA 0.039 54.025 54.000 -0.023 0.000 0.870 604 D CB -0.076 40.733 40.800 0.016 0.000 0.917 604 D HN 0.472 nan 8.370 nan 0.000 0.524 605 I N 2.899 123.415 120.570 -0.089 0.000 2.517 605 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 605 I C -1.951 174.110 176.117 -0.093 0.000 1.106 605 I CA -1.541 59.719 61.300 -0.067 0.000 1.402 605 I CB 0.230 38.130 38.000 -0.167 0.000 1.399 605 I HN -0.322 nan 8.210 nan 0.000 0.535 606 P HA -0.015 nan 4.420 nan 0.000 0.267 606 P C 0.532 177.788 177.300 -0.074 0.000 1.200 606 P CA -0.014 63.049 63.100 -0.061 0.000 0.772 606 P CB 0.837 32.505 31.700 -0.053 0.000 0.855 607 A N 3.200 125.978 122.820 -0.070 0.000 1.903 607 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 607 A C 1.732 179.283 177.584 -0.055 0.000 1.191 607 A CA 2.075 54.071 52.037 -0.069 0.000 0.638 607 A CB -1.139 17.833 19.000 -0.047 0.000 0.823 607 A HN 0.548 nan 8.150 nan 0.000 0.451 608 D N -1.048 119.327 120.400 -0.042 0.000 2.183 608 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 608 D C 1.936 178.217 176.300 -0.031 0.000 0.969 608 D CA 1.628 55.609 54.000 -0.031 0.000 0.842 608 D CB -0.524 40.261 40.800 -0.025 0.000 0.957 608 D HN 0.434 nan 8.370 nan 0.000 0.484 609 T N 1.544 116.078 114.554 -0.034 0.000 2.777 609 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 609 T C 1.980 176.656 174.700 -0.040 0.000 1.040 609 T CA 0.378 62.465 62.100 -0.021 0.000 1.141 609 T CB -0.243 68.631 68.868 0.010 0.000 0.868 609 T HN 0.038 nan 8.240 nan 0.000 0.444 610 L N 1.462 122.641 121.223 -0.074 0.000 2.046 610 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 610 L C 2.443 179.277 176.870 -0.061 0.000 1.077 610 L CA 1.902 56.673 54.840 -0.115 0.000 0.747 610 L CB -0.585 41.352 42.059 -0.203 0.000 0.896 610 L HN 0.271 nan 8.230 nan 0.000 0.432 611 E N -0.507 119.667 120.200 -0.042 0.000 2.077 611 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 611 E C 2.124 178.717 176.600 -0.011 0.000 0.989 611 E CA 1.458 57.847 56.400 -0.017 0.000 0.800 611 E CB -0.032 29.660 29.700 -0.013 0.000 0.746 611 E HN 0.539 nan 8.360 nan 0.000 0.452 612 K N 0.166 120.555 120.400 -0.018 0.000 2.057 612 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 612 K C 2.195 178.780 176.600 -0.026 0.000 1.049 612 K CA 1.079 57.356 56.287 -0.016 0.000 0.931 612 K CB -0.018 32.471 32.500 -0.018 0.000 0.714 612 K HN 0.236 nan 8.250 nan 0.000 0.440 613 I N 1.550 122.095 120.570 -0.043 0.000 2.202 613 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 613 I C 2.033 178.150 176.117 0.001 0.000 1.091 613 I CA 1.560 62.827 61.300 -0.056 0.000 1.368 613 I CB -0.864 37.087 38.000 -0.081 0.000 1.058 613 I HN 0.248 nan 8.210 nan 0.000 0.410 614 E N 0.638 120.852 120.200 0.023 0.000 2.150 614 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 614 E C 1.653 178.268 176.600 0.026 0.000 0.985 614 E CA 0.932 57.364 56.400 0.052 0.000 0.814 614 E CB 0.008 29.755 29.700 0.079 0.000 0.752 614 E HN 0.415 nan 8.360 nan 0.000 0.466 615 D N 0.156 120.567 120.400 0.017 0.000 2.149 615 D HA -0.134 4.505 4.640 -0.000 0.000 0.198 615 D C 1.969 178.286 176.300 0.028 0.000 0.990 615 D CA 0.793 54.803 54.000 0.017 0.000 0.839 615 D CB -0.062 40.746 40.800 0.015 0.000 0.948 615 D HN 0.029 nan 8.370 nan 0.000 0.460 616 V N 0.192 120.126 119.914 0.034 0.000 2.302 616 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 616 V C 2.607 178.743 176.094 0.070 0.000 1.036 616 V CA 0.832 63.165 62.300 0.055 0.000 1.020 616 V CB -0.325 31.537 31.823 0.066 0.000 0.657 616 V HN 0.039 nan 8.190 nan 0.000 0.453 617 V N -0.290 119.670 119.914 0.077 0.000 2.343 617 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 617 V C 2.069 178.227 176.094 0.108 0.000 1.051 617 V CA 1.518 63.892 62.300 0.124 0.000 1.036 617 V CB -0.485 31.447 31.823 0.182 0.000 0.654 617 V HN 0.383 nan 8.190 nan 0.000 0.451 618 L N 0.309 121.559 121.223 0.045 0.000 2.592 618 L HA 0.282 4.622 4.340 -0.000 0.000 0.227 618 L C 0.956 177.840 176.870 0.022 0.000 1.127 618 L CA 0.231 55.073 54.840 0.004 0.000 0.884 618 L CB -1.835 40.171 42.059 -0.088 0.000 1.065 618 L HN 0.588 nan 8.230 nan 0.000 0.457 619 N N 0.687 119.409 118.700 0.036 0.000 2.696 619 N HA -0.258 4.482 4.740 -0.000 0.000 0.256 619 N C 0.972 176.493 175.510 0.018 0.000 1.031 619 N CA 0.445 53.513 53.050 0.030 0.000 0.730 619 N CB -0.476 38.032 38.487 0.035 0.000 0.894 619 N HN 0.362 nan 8.380 nan 0.000 0.544 620 R N -0.080 120.429 120.500 0.015 0.000 2.254 620 R HA 0.119 4.459 4.340 -0.000 0.000 0.195 620 R C 0.431 176.738 176.300 0.010 0.000 0.957 620 R CA 0.716 56.822 56.100 0.010 0.000 1.024 620 R CB 0.341 30.646 30.300 0.008 0.000 0.952 620 R HN 0.562 nan 8.270 nan 0.000 0.484 621 R N -0.357 120.150 120.500 0.012 0.000 2.643 621 R HA 0.288 4.628 4.340 -0.000 0.000 0.269 621 R C -2.646 173.660 176.300 0.009 0.000 1.037 621 R CA -1.571 54.535 56.100 0.009 0.000 0.894 621 R CB 1.236 31.542 30.300 0.010 0.000 1.238 621 R HN -0.268 nan 8.270 nan 0.000 0.459 622 P HA -0.080 nan 4.420 nan 0.000 0.229 622 P C -0.067 177.235 177.300 0.004 0.000 1.160 622 P CA 0.971 64.072 63.100 0.001 0.000 0.777 622 P CB 0.108 31.806 31.700 -0.004 0.000 0.814 623 D N -0.730 119.675 120.400 0.008 0.000 2.342 623 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 623 D C 1.516 177.830 176.300 0.024 0.000 1.101 623 D CA -0.140 53.867 54.000 0.013 0.000 0.837 623 D CB -0.449 40.358 40.800 0.010 0.000 0.938 623 D HN 0.017 nan 8.370 nan 0.000 0.508 624 A N 1.322 124.158 122.820 0.027 0.000 1.892 624 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 624 A C 2.413 180.034 177.584 0.062 0.000 1.188 624 A CA 2.311 54.371 52.037 0.037 0.000 0.631 624 A CB -0.890 18.131 19.000 0.036 0.000 0.822 624 A HN 0.376 nan 8.150 nan 0.000 0.447 625 A N -0.534 122.329 122.820 0.073 0.000 1.877 625 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 625 A C 2.068 179.723 177.584 0.119 0.000 1.186 625 A CA 1.895 54.004 52.037 0.120 0.000 0.620 625 A CB -0.638 18.414 19.000 0.087 0.000 0.822 625 A HN 0.699 nan 8.150 nan 0.000 0.443 626 E N -0.268 119.973 120.200 0.068 0.000 2.058 626 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 626 E C 2.235 178.873 176.600 0.064 0.000 0.997 626 E CA 1.415 57.848 56.400 0.055 0.000 0.801 626 E CB -0.115 29.603 29.700 0.030 0.000 0.746 626 E HN 0.610 nan 8.360 nan 0.000 0.450 627 R N -0.137 120.396 120.500 0.055 0.000 2.092 627 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 627 R C 2.487 178.822 176.300 0.059 0.000 1.119 627 R CA 1.081 57.208 56.100 0.045 0.000 0.970 627 R CB -0.282 30.035 30.300 0.030 0.000 0.864 627 R HN 0.214 nan 8.270 nan 0.000 0.440 628 L N 0.779 122.052 121.223 0.083 0.000 2.109 628 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 628 L C 1.849 178.828 176.870 0.181 0.000 1.086 628 L CA 1.487 56.371 54.840 0.074 0.000 0.760 628 L CB -0.116 41.959 42.059 0.026 0.000 0.910 628 L HN 0.106 nan 8.230 nan 0.000 0.437 629 I N -0.499 120.230 120.570 0.264 0.000 2.286 629 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 629 I C 2.481 178.689 176.117 0.152 0.000 1.115 629 I CA 1.449 62.912 61.300 0.272 0.000 1.392 629 I CB -0.261 37.827 38.000 0.146 0.000 1.065 629 I HN 0.409 nan 8.210 nan 0.000 0.418 630 E N 0.966 121.225 120.200 0.098 0.000 2.077 630 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 630 E C 2.206 178.840 176.600 0.056 0.000 0.989 630 E CA 1.257 57.695 56.400 0.062 0.000 0.800 630 E CB -0.015 29.710 29.700 0.043 0.000 0.746 630 E HN 0.314 nan 8.360 nan 0.000 0.452 631 L N 0.883 122.139 121.223 0.054 0.000 2.017 631 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 631 L C 2.272 179.173 176.870 0.051 0.000 1.073 631 L CA 2.277 57.138 54.840 0.035 0.000 0.745 631 L CB -0.895 41.173 42.059 0.015 0.000 0.894 631 L HN 0.161 nan 8.230 nan 0.000 0.432 632 A N -0.749 122.126 122.820 0.092 0.000 1.892 632 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 632 A C 2.261 179.908 177.584 0.105 0.000 1.188 632 A CA 2.044 54.160 52.037 0.132 0.000 0.631 632 A CB -0.839 18.340 19.000 0.298 0.000 0.822 632 A HN 0.566 nan 8.150 nan 0.000 0.447 633 E N -0.381 119.874 120.200 0.093 0.000 2.077 633 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 633 E C 2.164 178.788 176.600 0.040 0.000 0.989 633 E CA 1.391 57.828 56.400 0.062 0.000 0.800 633 E CB -0.377 29.353 29.700 0.051 0.000 0.746 633 E HN 0.547 nan 8.360 nan 0.000 0.452 634 A N 0.102 122.941 122.820 0.032 0.000 1.933 634 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 634 A C 2.160 179.749 177.584 0.008 0.000 1.175 634 A CA 1.202 53.248 52.037 0.015 0.000 0.628 634 A CB -0.576 18.429 19.000 0.008 0.000 0.814 634 A HN 0.279 nan 8.150 nan 0.000 0.444 635 L N -0.867 120.364 121.223 0.013 0.000 2.109 635 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 635 L C 3.175 180.055 176.870 0.017 0.000 1.086 635 L CA 1.330 56.172 54.840 0.003 0.000 0.760 635 L CB -0.626 41.436 42.059 0.005 0.000 0.910 635 L HN 0.499 nan 8.230 nan 0.000 0.437 636 K N 1.017 121.438 120.400 0.035 0.000 2.002 636 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 636 K C 1.397 178.012 176.600 0.025 0.000 1.048 636 K CA 1.539 57.849 56.287 0.039 0.000 0.930 636 K CB -1.534 30.996 32.500 0.050 0.000 0.714 636 K HN 0.456 nan 8.250 nan 0.000 0.438 637 E N 0.000 120.211 120.200 0.019 0.000 2.725 637 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 637 E CA 0.000 56.407 56.400 0.012 0.000 0.976 637 E CB 0.000 29.705 29.700 0.008 0.000 0.812 637 E HN 0.000 nan 8.360 nan 0.000 0.440