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_B 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 ELAEALK 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 0.000 176.661 176.600 0.101 0.000 1.382 350 E CA 0.000 56.429 56.400 0.048 0.000 0.976 350 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 351 I N -0.170 120.442 120.570 0.071 0.000 2.676 351 I HA 0.025 4.195 4.170 0.000 0.000 0.259 351 I C 1.767 177.934 176.117 0.083 0.000 1.194 351 I CA 1.763 63.105 61.300 0.069 0.000 1.473 351 I CB -0.839 37.187 38.000 0.044 0.000 1.096 351 I HN 0.179 nan 8.210 nan 0.000 0.443 352 N N 1.584 120.343 118.700 0.098 0.000 2.376 352 N HA -0.042 4.698 4.740 0.000 0.000 0.177 352 N C 0.819 176.410 175.510 0.134 0.000 1.024 352 N CA 0.110 53.221 53.050 0.102 0.000 0.893 352 N CB -0.398 38.145 38.487 0.094 0.000 0.980 352 N HN 0.415 nan 8.380 nan 0.000 0.439 353 F N 1.501 121.465 119.950 0.023 0.000 2.543 353 F HA 0.384 4.911 4.527 0.000 0.000 0.375 353 F C 0.205 176.019 175.800 0.023 0.000 1.075 353 F CA -0.411 57.606 58.000 0.028 0.000 1.225 353 F CB 0.941 39.955 39.000 0.023 0.000 1.099 353 F HN -0.006 nan 8.300 nan 0.000 0.561 354 V N 7.101 126.700 119.914 -0.524 0.000 2.348 354 V HA 0.169 4.289 4.120 0.000 0.000 0.270 354 V C -0.058 175.767 176.094 -0.448 0.000 1.037 354 V CA -0.950 61.135 62.300 -0.358 0.000 0.872 354 V CB 0.657 32.306 31.823 -0.290 0.000 1.002 354 V HN 0.615 nan 8.190 nan 0.000 0.464 355 N N 5.336 123.969 118.700 -0.112 0.000 2.430 355 N HA 0.390 5.130 4.740 0.000 0.000 0.265 355 N C -0.518 174.973 175.510 -0.030 0.000 1.100 355 N CA -0.091 52.968 53.050 0.015 0.000 0.961 355 N CB 1.854 40.422 38.487 0.135 0.000 1.075 355 N HN 0.530 nan 8.380 nan 0.000 0.478 356 I N 1.116 121.668 120.570 -0.031 0.000 2.312 356 I HA 0.201 4.372 4.170 0.000 0.000 0.290 356 I C 1.234 177.347 176.117 -0.006 0.000 1.008 356 I CA -0.713 60.569 61.300 -0.029 0.000 1.226 356 I CB 1.221 39.198 38.000 -0.039 0.000 1.371 356 I HN 0.351 nan 8.210 nan 0.000 0.468 357 G N 4.556 113.351 108.800 -0.009 0.000 2.313 357 G HA2 0.071 4.031 3.960 0.000 0.000 0.250 357 G HA3 0.071 4.031 3.960 0.000 0.000 0.250 357 G C 0.782 175.660 174.900 -0.037 0.000 1.281 357 G CA -0.303 44.789 45.100 -0.013 0.000 0.917 357 G HN 0.915 nan 8.290 nan 0.000 0.501 358 E N 1.824 122.000 120.200 -0.041 0.000 2.447 358 E HA 0.024 4.375 4.350 0.000 0.000 0.195 358 E C 1.731 178.263 176.600 -0.113 0.000 1.028 358 E CA -0.249 56.115 56.400 -0.061 0.000 0.876 358 E CB 0.143 29.818 29.700 -0.041 0.000 0.885 358 E HN 0.513 nan 8.360 nan 0.000 0.500 359 R N 0.343 120.763 120.500 -0.134 0.000 2.193 359 R HA 0.097 4.437 4.340 0.000 0.000 0.213 359 R C 0.592 176.607 176.300 -0.474 0.000 1.055 359 R CA 0.510 56.497 56.100 -0.188 0.000 0.995 359 R CB -0.106 30.130 30.300 -0.107 0.000 0.893 359 R HN 0.167 nan 8.270 nan 0.000 0.459 360 C N 2.960 121.877 119.300 -0.638 0.000 3.247 360 C HA 0.198 4.659 4.460 0.000 0.000 0.573 360 C C 0.292 174.685 174.990 -0.996 0.000 1.106 360 C CA -0.793 57.332 59.018 -1.488 0.000 1.209 360 C CB -2.313 24.960 27.740 -0.779 0.000 1.460 360 C HN 0.251 nan 8.230 nan 0.000 0.634 361 N N 0.351 118.676 118.700 -0.625 0.000 2.533 361 N HA 0.149 4.889 4.740 0.000 0.000 0.289 361 N C 0.508 176.070 175.510 0.087 0.000 1.103 361 N CA -0.429 52.538 53.050 -0.138 0.000 0.877 361 N CB 1.620 40.044 38.487 -0.105 0.000 1.419 361 N HN 0.156 nan 8.380 nan 0.000 0.517 362 V N 1.817 121.857 119.914 0.211 0.000 2.759 362 V HA 0.094 4.214 4.120 0.000 0.000 0.256 362 V C 1.592 177.742 176.094 0.094 0.000 1.080 362 V CA 1.887 64.300 62.300 0.189 0.000 1.101 362 V CB -0.818 31.069 31.823 0.106 0.000 0.698 362 V HN 0.565 nan 8.190 nan 0.000 0.477 363 A N 0.495 123.355 122.820 0.067 0.000 2.147 363 A HA 0.468 4.788 4.320 0.000 0.000 0.211 363 A C 2.137 179.754 177.584 0.055 0.000 1.160 363 A CA 0.887 52.956 52.037 0.052 0.000 0.781 363 A CB -0.487 18.536 19.000 0.038 0.000 0.842 363 A HN 0.679 nan 8.150 nan 0.000 0.475 364 G N -1.446 107.382 108.800 0.047 0.000 3.044 364 G HA2 0.346 4.306 3.960 0.000 0.000 0.223 364 G HA3 0.346 4.306 3.960 0.000 0.000 0.223 364 G C 0.318 175.244 174.900 0.044 0.000 1.123 364 G CA 0.861 45.986 45.100 0.041 0.000 0.765 364 G HN 0.537 nan 8.290 nan 0.000 0.546 365 S N -0.595 115.142 115.700 0.061 0.000 2.776 365 S HA 0.404 4.874 4.470 0.000 0.000 0.284 365 S C 0.917 175.575 174.600 0.098 0.000 1.160 365 S CA -0.645 57.601 58.200 0.077 0.000 1.051 365 S CB 1.403 64.650 63.200 0.077 0.000 1.037 365 S HN 0.211 nan 8.310 nan 0.000 0.485 366 R N 2.830 123.370 120.500 0.067 0.000 2.096 366 R HA -0.080 4.260 4.340 0.000 0.000 0.235 366 R C 2.105 178.432 176.300 0.044 0.000 1.127 366 R CA 1.734 57.863 56.100 0.048 0.000 0.968 366 R CB -0.129 30.191 30.300 0.033 0.000 0.861 366 R HN 0.704 nan 8.270 nan 0.000 0.440 367 K N -0.106 120.330 120.400 0.060 0.000 2.026 367 K HA -0.187 4.134 4.320 0.000 0.000 0.208 367 K C 1.850 178.487 176.600 0.063 0.000 1.048 367 K CA 1.508 57.826 56.287 0.053 0.000 0.929 367 K CB -0.244 32.295 32.500 0.066 0.000 0.713 367 K HN 0.020 nan 8.250 nan 0.000 0.439 368 F N 1.485 121.408 119.950 -0.046 0.000 2.102 368 F HA -0.203 4.324 4.527 0.000 0.000 0.298 368 F C 1.896 177.636 175.800 -0.099 0.000 1.105 368 F CA 1.298 59.250 58.000 -0.080 0.000 1.239 368 F CB -0.490 38.458 39.000 -0.087 0.000 0.991 368 F HN 0.098 nan 8.300 nan 0.000 0.474 369 L N 0.907 122.135 121.223 0.008 0.000 2.043 369 L HA -0.223 4.117 4.340 0.000 0.000 0.212 369 L C 2.580 179.356 176.870 -0.156 0.000 1.075 369 L CA 2.180 56.969 54.840 -0.084 0.000 0.752 369 L CB -0.925 41.130 42.059 -0.006 0.000 0.891 369 L HN 0.217 nan 8.230 nan 0.000 0.432 370 R N -0.736 119.695 120.500 -0.115 0.000 2.075 370 R HA -0.127 4.213 4.340 0.000 0.000 0.232 370 R C 2.301 178.486 176.300 -0.193 0.000 1.126 370 R CA 1.758 57.786 56.100 -0.120 0.000 0.963 370 R CB -0.348 29.909 30.300 -0.072 0.000 0.858 370 R HN 0.484 nan 8.270 nan 0.000 0.435 371 L N 0.206 121.283 121.223 -0.243 0.000 2.046 371 L HA -0.169 4.172 4.340 0.000 0.000 0.208 371 L C 2.478 179.065 176.870 -0.471 0.000 1.077 371 L CA 1.021 55.674 54.840 -0.312 0.000 0.747 371 L CB -0.420 41.469 42.059 -0.283 0.000 0.896 371 L HN 0.068 nan 8.230 nan 0.000 0.432 372 V N 0.065 119.634 119.914 -0.576 0.000 2.261 372 V HA -0.291 3.830 4.120 0.000 0.000 0.246 372 V C 2.263 178.108 176.094 -0.414 0.000 1.047 372 V CA 2.173 64.123 62.300 -0.582 0.000 1.015 372 V CB -0.707 30.797 31.823 -0.532 0.000 0.642 372 V HN 0.479 nan 8.190 nan 0.000 0.446 373 N N 0.368 118.902 118.700 -0.276 0.000 2.205 373 N HA -0.184 4.556 4.740 0.000 0.000 0.186 373 N C 1.656 177.058 175.510 -0.181 0.000 1.015 373 N CA 1.462 54.406 53.050 -0.177 0.000 0.862 373 N CB -0.136 38.279 38.487 -0.120 0.000 0.986 373 N HN 0.603 nan 8.380 nan 0.000 0.429 374 E N 0.085 120.153 120.200 -0.220 0.000 2.476 374 E HA 0.064 4.414 4.350 0.000 0.000 0.191 374 E C -0.281 176.168 176.600 -0.251 0.000 1.064 374 E CA -0.024 56.264 56.400 -0.186 0.000 0.866 374 E CB 0.156 29.767 29.700 -0.149 0.000 0.952 374 E HN 0.244 nan 8.360 nan 0.000 0.492 375 K N 0.769 120.904 120.400 -0.443 0.000 3.071 375 K HA -0.209 4.112 4.320 0.000 0.000 0.265 375 K C -0.557 175.726 176.600 -0.529 0.000 1.060 375 K CA 0.594 56.474 56.287 -0.678 0.000 0.767 375 K CB -1.145 31.247 32.500 -0.179 0.000 1.241 375 K HN 0.099 nan 8.250 nan 0.000 0.486 376 K N 0.869 120.984 120.400 -0.474 0.000 2.518 376 K HA 0.089 4.410 4.320 0.000 0.000 0.244 376 K C 0.358 176.843 176.600 -0.192 0.000 1.232 376 K CA -0.233 55.915 56.287 -0.232 0.000 1.189 376 K CB 0.034 32.438 32.500 -0.159 0.000 1.737 376 K HN 0.172 nan 8.250 nan 0.000 0.333 377 Y N 1.060 121.366 120.300 0.010 0.000 2.352 377 Y HA -0.248 4.303 4.550 0.000 0.000 0.292 377 Y C 2.088 178.059 175.900 0.118 0.000 1.136 377 Y CA 1.197 59.342 58.100 0.074 0.000 1.227 377 Y CB -0.169 38.348 38.460 0.095 0.000 0.991 377 Y HN 0.507 nan 8.280 nan 0.000 0.545 378 D N 0.333 120.851 120.400 0.197 0.000 2.097 378 D HA -0.205 4.435 4.640 0.000 0.000 0.195 378 D C 1.428 177.805 176.300 0.129 0.000 0.989 378 D CA 1.686 55.768 54.000 0.138 0.000 0.827 378 D CB -0.718 40.135 40.800 0.087 0.000 0.966 378 D HN 0.438 nan 8.370 nan 0.000 0.456 379 E N 0.681 120.935 120.200 0.089 0.000 2.106 379 E HA -0.047 4.303 4.350 0.000 0.000 0.192 379 E C 2.263 178.945 176.600 0.136 0.000 0.984 379 E CA 1.043 57.491 56.400 0.080 0.000 0.806 379 E CB -0.163 29.552 29.700 0.026 0.000 0.750 379 E HN 0.409 nan 8.360 nan 0.000 0.458 380 A N 1.218 124.124 122.820 0.144 0.000 1.933 380 A HA -0.155 4.166 4.320 0.000 0.000 0.218 380 A C 2.161 180.091 177.584 0.577 0.000 1.175 380 A CA 0.900 53.089 52.037 0.253 0.000 0.628 380 A CB -0.488 18.480 19.000 -0.054 0.000 0.814 380 A HN 0.199 nan 8.150 nan 0.000 0.444 381 L N 0.023 121.558 121.223 0.520 0.000 2.131 381 L HA -0.113 4.228 4.340 0.000 0.000 0.210 381 L C 2.531 179.539 176.870 0.229 0.000 1.092 381 L CA 2.153 57.208 54.840 0.358 0.000 0.759 381 L CB -0.329 41.824 42.059 0.157 0.000 0.903 381 L HN 0.309 nan 8.230 nan 0.000 0.435 382 S N -0.485 115.328 115.700 0.190 0.000 2.399 382 S HA -0.134 4.336 4.470 0.000 0.000 0.231 382 S C 1.928 176.612 174.600 0.141 0.000 1.022 382 S CA 1.551 59.830 58.200 0.132 0.000 0.983 382 S CB -0.413 62.848 63.200 0.101 0.000 0.803 382 S HN 0.452 nan 8.310 nan 0.000 0.480 383 I N 1.597 122.286 120.570 0.198 0.000 2.252 383 I HA -0.202 3.968 4.170 0.000 0.000 0.245 383 I C 2.730 178.925 176.117 0.131 0.000 1.102 383 I CA 1.046 62.445 61.300 0.165 0.000 1.385 383 I CB -0.550 37.578 38.000 0.214 0.000 1.064 383 I HN 0.274 nan 8.210 nan 0.000 0.414 384 A N 0.845 123.785 122.820 0.200 0.000 1.883 384 A HA -0.261 4.059 4.320 0.000 0.000 0.217 384 A C 2.455 180.084 177.584 0.074 0.000 1.186 384 A CA 1.855 53.974 52.037 0.137 0.000 0.624 384 A CB -0.696 18.407 19.000 0.173 0.000 0.822 384 A HN 0.324 nan 8.150 nan 0.000 0.444 385 R N -1.008 119.536 120.500 0.073 0.000 2.083 385 R HA -0.231 4.109 4.340 0.000 0.000 0.237 385 R C 2.444 178.769 176.300 0.041 0.000 1.137 385 R CA 2.007 58.134 56.100 0.044 0.000 0.951 385 R CB -0.285 30.041 30.300 0.042 0.000 0.851 385 R HN 0.551 nan 8.270 nan 0.000 0.434 386 Q N 0.677 120.508 119.800 0.052 0.000 2.135 386 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 386 Q C 1.901 177.924 176.000 0.038 0.000 0.981 386 Q CA 1.907 57.737 55.803 0.044 0.000 0.856 386 Q CB -0.020 28.748 28.738 0.050 0.000 0.902 386 Q HN 0.467 nan 8.270 nan 0.000 0.425 387 Q N -1.094 118.729 119.800 0.037 0.000 2.084 387 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 387 Q C 2.077 178.092 176.000 0.025 0.000 0.978 387 Q CA 1.648 57.468 55.803 0.028 0.000 0.844 387 Q CB 0.006 28.755 28.738 0.018 0.000 0.898 387 Q HN 0.276 nan 8.270 nan 0.000 0.426 388 V N 1.278 121.205 119.914 0.022 0.000 2.407 388 V HA -0.251 3.870 4.120 0.000 0.000 0.248 388 V C 1.857 177.962 176.094 0.019 0.000 1.055 388 V CA 1.874 64.184 62.300 0.016 0.000 1.049 388 V CB -0.476 31.353 31.823 0.009 0.000 0.662 388 V HN 0.354 nan 8.190 nan 0.000 0.455 389 E N -0.090 120.124 120.200 0.023 0.000 2.110 389 E HA -0.204 4.146 4.350 0.000 0.000 0.193 389 E C 1.527 178.143 176.600 0.027 0.000 0.988 389 E CA 1.254 57.668 56.400 0.024 0.000 0.804 389 E CB -0.133 29.582 29.700 0.025 0.000 0.745 389 E HN 0.581 nan 8.360 nan 0.000 0.458 390 D N -0.940 119.479 120.400 0.031 0.000 2.363 390 D HA 0.025 4.665 4.640 0.000 0.000 0.226 390 D C 1.041 177.365 176.300 0.040 0.000 1.020 390 D CA 0.842 54.863 54.000 0.036 0.000 0.892 390 D CB 0.718 41.541 40.800 0.038 0.000 0.900 390 D HN 0.344 nan 8.370 nan 0.000 0.531 391 G N 0.037 108.858 108.800 0.035 0.000 2.184 391 G HA2 -0.172 3.788 3.960 0.000 0.000 0.206 391 G HA3 -0.172 3.788 3.960 0.000 0.000 0.206 391 G C 0.541 175.463 174.900 0.036 0.000 0.995 391 G CA -0.044 45.079 45.100 0.038 0.000 0.651 391 G HN 0.559 nan 8.290 nan 0.000 0.511 392 A N -0.025 122.813 122.820 0.030 0.000 2.520 392 A HA 0.651 4.971 4.320 0.000 0.000 0.245 392 A C 1.255 178.841 177.584 0.003 0.000 1.072 392 A CA 0.752 52.800 52.037 0.019 0.000 0.761 392 A CB 0.282 19.290 19.000 0.014 0.000 1.004 392 A HN 0.849 nan 8.150 nan 0.000 0.499 393 L N 2.552 123.768 121.223 -0.012 0.000 2.693 393 L HA 0.197 4.537 4.340 0.000 0.000 0.235 393 L C -0.640 176.208 176.870 -0.037 0.000 1.127 393 L CA 0.176 55.002 54.840 -0.024 0.000 0.914 393 L CB 0.413 42.452 42.059 -0.033 0.000 1.193 393 L HN 0.502 nan 8.230 nan 0.000 0.502 394 V N 0.350 120.241 119.914 -0.037 0.000 2.932 394 V HA 0.401 4.522 4.120 0.000 0.000 0.307 394 V C -0.739 175.340 176.094 -0.025 0.000 1.147 394 V CA -0.611 61.666 62.300 -0.038 0.000 0.951 394 V CB 3.180 34.970 31.823 -0.055 0.000 1.031 394 V HN -0.179 nan 8.190 nan 0.000 0.426 395 I N 2.503 123.063 120.570 -0.018 0.000 2.355 395 I HA 0.361 4.531 4.170 0.000 0.000 0.288 395 I C -0.209 175.904 176.117 -0.007 0.000 0.999 395 I CA -0.303 60.992 61.300 -0.007 0.000 1.163 395 I CB 1.308 39.316 38.000 0.013 0.000 1.316 395 I HN 0.738 nan 8.210 nan 0.000 0.454 396 D N 5.770 126.157 120.400 -0.023 0.000 2.351 396 D HA 0.357 4.997 4.640 0.000 0.000 0.251 396 D C -0.741 175.539 176.300 -0.034 0.000 1.137 396 D CA 0.143 54.127 54.000 -0.026 0.000 0.879 396 D CB 1.095 41.873 40.800 -0.036 0.000 1.181 396 D HN 0.181 nan 8.370 nan 0.000 0.448 397 V N 5.079 124.993 119.914 -0.000 0.000 2.444 397 V HA 0.445 4.565 4.120 0.000 0.000 0.294 397 V C 0.097 176.198 176.094 0.013 0.000 1.022 397 V CA -0.861 61.453 62.300 0.023 0.000 0.850 397 V CB 1.396 33.318 31.823 0.164 0.000 0.992 397 V HN 0.619 nan 8.190 nan 0.000 0.426 401 D N -0.702 119.707 120.400 0.014 0.000 2.736 401 D HA 0.478 5.118 4.640 0.000 0.000 0.223 401 D C 1.235 177.540 176.300 0.007 0.000 1.231 401 D CA -0.643 53.364 54.000 0.012 0.000 0.818 401 D CB 1.593 42.398 40.800 0.009 0.000 1.587 401 D HN 0.208 nan 8.370 nan 0.000 0.463 402 G N 1.182 109.986 108.800 0.008 0.000 2.479 402 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 402 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 402 G C 1.259 176.160 174.900 0.002 0.000 1.115 402 G CA 0.515 45.619 45.100 0.006 0.000 0.757 402 G HN 0.493 nan 8.290 nan 0.000 0.560 403 L N -0.453 120.769 121.223 -0.002 0.000 2.478 403 L HA 0.288 4.628 4.340 0.000 0.000 0.223 403 L C 0.648 177.513 176.870 -0.008 0.000 1.140 403 L CA 0.059 54.895 54.840 -0.007 0.000 0.842 403 L CB -0.081 41.969 42.059 -0.015 0.000 0.953 403 L HN 0.103 nan 8.230 nan 0.000 0.452 404 L N -0.817 120.403 121.223 -0.005 0.000 2.342 404 L HA 0.303 4.644 4.340 0.000 0.000 0.271 404 L C -0.384 176.488 176.870 0.004 0.000 1.008 404 L CA -0.819 54.020 54.840 -0.002 0.000 0.818 404 L CB 1.668 43.724 42.059 -0.006 0.000 1.296 404 L HN -0.204 nan 8.230 nan 0.000 0.427 405 D N 1.580 121.985 120.400 0.008 0.000 2.435 405 D HA 0.237 4.877 4.640 0.000 0.000 0.230 405 D C 0.906 177.211 176.300 0.008 0.000 1.215 405 D CA 0.024 54.029 54.000 0.008 0.000 0.947 405 D CB 1.471 42.277 40.800 0.009 0.000 1.048 405 D HN 0.602 nan 8.370 nan 0.000 0.512 406 A N 5.254 128.077 122.820 0.005 0.000 1.903 406 A HA -0.256 4.064 4.320 0.000 0.000 0.219 406 A C 2.190 179.773 177.584 -0.003 0.000 1.191 406 A CA 1.586 53.625 52.037 0.004 0.000 0.638 406 A CB -0.422 18.578 19.000 -0.001 0.000 0.823 406 A HN 0.626 nan 8.150 nan 0.000 0.451 407 R N -1.190 119.301 120.500 -0.015 0.000 2.081 407 R HA -0.122 4.218 4.340 0.000 0.000 0.235 407 R C 2.122 178.410 176.300 -0.021 0.000 1.131 407 R CA 2.028 58.110 56.100 -0.031 0.000 0.960 407 R CB -0.539 29.738 30.300 -0.037 0.000 0.856 407 R HN 0.531 nan 8.270 nan 0.000 0.436 408 T N 1.013 115.562 114.554 -0.009 0.000 2.857 408 T HA -0.033 4.317 4.350 0.000 0.000 0.266 408 T C 0.498 175.200 174.700 0.003 0.000 1.048 408 T CA 0.653 62.748 62.100 -0.008 0.000 1.139 408 T CB -0.044 68.823 68.868 -0.001 0.000 0.874 408 T HN 0.258 nan 8.240 nan 0.000 0.455 412 T N 1.794 116.323 114.554 -0.041 0.000 2.652 412 T HA 0.098 4.448 4.350 0.000 0.000 0.267 412 T C 1.258 175.926 174.700 -0.055 0.000 1.039 412 T CA 1.855 63.884 62.100 -0.118 0.000 1.153 412 T CB -0.554 68.155 68.868 -0.266 0.000 0.863 412 T HN 0.312 nan 8.240 nan 0.000 0.428 413 F N 1.129 121.018 119.950 -0.102 0.000 2.186 413 F HA 0.034 4.561 4.527 0.000 0.000 0.299 413 F C 1.778 177.572 175.800 -0.010 0.000 1.090 413 F CA 0.594 58.584 58.000 -0.015 0.000 1.307 413 F CB -0.416 38.647 39.000 0.105 0.000 1.019 413 F HN 0.009 nan 8.300 nan 0.000 0.489 414 L N 0.408 121.639 121.223 0.013 0.000 2.046 414 L HA -0.221 4.119 4.340 0.000 0.000 0.208 414 L C 2.247 179.044 176.870 -0.122 0.000 1.077 414 L CA 1.451 56.247 54.840 -0.074 0.000 0.747 414 L CB -1.553 40.489 42.059 -0.029 0.000 0.896 414 L HN 0.104 nan 8.230 nan 0.000 0.432 415 N N -0.416 118.224 118.700 -0.100 0.000 2.069 415 N HA -0.195 4.545 4.740 0.000 0.000 0.191 415 N C 1.874 177.307 175.510 -0.129 0.000 1.031 415 N CA 1.229 54.218 53.050 -0.102 0.000 0.852 415 N CB -0.401 38.034 38.487 -0.087 0.000 1.018 415 N HN 0.201 nan 8.380 nan 0.000 0.423 416 L N 1.348 122.470 121.223 -0.168 0.000 2.046 416 L HA 0.037 4.377 4.340 0.000 0.000 0.208 416 L C 1.014 177.752 176.870 -0.219 0.000 1.077 416 L CA 0.972 55.705 54.840 -0.179 0.000 0.747 416 L CB -0.421 41.530 42.059 -0.180 0.000 0.896 416 L HN 0.053 nan 8.230 nan 0.000 0.432 420 E N 2.970 123.132 120.200 -0.062 0.000 2.149 420 E HA 0.587 4.938 4.350 0.000 0.000 0.255 420 E C -2.178 174.396 176.600 -0.042 0.000 0.888 420 E CA -2.467 53.904 56.400 -0.048 0.000 0.742 420 E CB 1.582 31.249 29.700 -0.054 0.000 1.164 420 E HN 0.092 nan 8.360 nan 0.000 0.422 421 P HA -0.190 nan 4.420 nan 0.000 0.216 421 P C 0.389 177.675 177.300 -0.023 0.000 1.150 421 P CA 1.304 64.388 63.100 -0.026 0.000 0.843 421 P CB 0.340 32.029 31.700 -0.019 0.000 0.787 422 E N -1.195 118.994 120.200 -0.019 0.000 2.265 422 E HA -0.117 4.234 4.350 0.000 0.000 0.196 422 E C 1.728 178.318 176.600 -0.017 0.000 0.996 422 E CA 0.802 57.194 56.400 -0.013 0.000 0.832 422 E CB -0.358 29.338 29.700 -0.006 0.000 0.756 422 E HN 0.344 nan 8.360 nan 0.000 0.491 423 I N -0.512 120.040 120.570 -0.030 0.000 3.616 423 I HA 0.065 4.235 4.170 0.000 0.000 0.296 423 I C 2.158 178.247 176.117 -0.047 0.000 1.226 423 I CA 0.207 61.484 61.300 -0.038 0.000 1.394 423 I CB 0.185 38.150 38.000 -0.059 0.000 1.171 423 I HN -0.024 nan 8.210 nan 0.000 0.442 424 A N 2.061 124.850 122.820 -0.051 0.000 2.121 424 A HA -0.158 4.162 4.320 0.000 0.000 0.218 424 A C 2.231 179.792 177.584 -0.038 0.000 1.154 424 A CA 1.069 53.075 52.037 -0.051 0.000 0.679 424 A CB -0.693 18.276 19.000 -0.052 0.000 0.795 424 A HN 0.530 nan 8.150 nan 0.000 0.458 425 R N -0.104 120.378 120.500 -0.030 0.000 2.341 425 R HA 0.050 4.390 4.340 0.000 0.000 0.213 425 R C 0.353 176.639 176.300 -0.024 0.000 1.082 425 R CA 1.005 57.090 56.100 -0.024 0.000 1.017 425 R CB -1.067 29.223 30.300 -0.018 0.000 0.860 425 R HN 0.469 nan 8.270 nan 0.000 0.473 426 V N -2.968 116.930 119.914 -0.027 0.000 2.823 426 V HA 0.618 4.738 4.120 0.000 0.000 0.312 426 V C -2.873 173.202 176.094 -0.032 0.000 1.072 426 V CA -3.529 58.755 62.300 -0.027 0.000 0.937 426 V CB 2.111 33.920 31.823 -0.023 0.000 1.013 426 V HN -0.134 nan 8.190 nan 0.000 0.430 427 P HA 0.344 nan 4.420 nan 0.000 0.269 427 P C -0.275 177.005 177.300 -0.032 0.000 1.215 427 P CA 0.008 63.088 63.100 -0.034 0.000 0.780 427 P CB 0.884 32.562 31.700 -0.037 0.000 0.898 431 D N 4.614 125.001 120.400 -0.022 0.000 2.454 431 D HA 0.589 5.229 4.640 0.000 0.000 0.225 431 D C -0.998 175.295 176.300 -0.012 0.000 1.081 431 D CA 0.257 54.250 54.000 -0.011 0.000 0.864 431 D CB 1.551 42.347 40.800 -0.006 0.000 1.040 431 D HN 0.415 nan 8.370 nan 0.000 0.517 432 S N 1.148 116.839 115.700 -0.015 0.000 2.556 432 S HA 0.321 4.792 4.470 0.000 0.000 0.271 432 S C 0.810 175.416 174.600 0.010 0.000 1.135 432 S CA -0.374 57.819 58.200 -0.011 0.000 0.858 432 S CB 1.226 64.403 63.200 -0.039 0.000 1.114 432 S HN 0.280 nan 8.310 nan 0.000 0.468 433 S N 2.038 117.747 115.700 0.015 0.000 2.562 433 S HA 0.240 4.710 4.470 0.000 0.000 0.221 433 S C 0.230 174.861 174.600 0.051 0.000 0.975 433 S CA 0.176 58.392 58.200 0.027 0.000 0.918 433 S CB -0.176 63.031 63.200 0.012 0.000 0.772 433 S HN 0.473 nan 8.310 nan 0.000 0.531 434 K N 1.337 121.759 120.400 0.038 0.000 2.265 434 K HA 0.135 4.455 4.320 0.000 0.000 0.267 434 K C 0.199 176.830 176.600 0.051 0.000 0.994 434 K CA -0.642 55.680 56.287 0.058 0.000 0.860 434 K CB 0.944 33.459 32.500 0.024 0.000 1.099 434 K HN 0.386 nan 8.250 nan 0.000 0.448 435 W N 4.987 126.249 121.300 -0.063 0.000 2.338 435 W HA -0.243 4.417 4.660 0.000 0.000 0.304 435 W C 1.332 177.789 176.519 -0.104 0.000 1.212 435 W CA 2.232 59.492 57.345 -0.141 0.000 1.264 435 W CB 0.483 29.834 29.460 -0.182 0.000 1.142 435 W HN 0.773 nan 8.180 nan 0.000 0.512 436 E N 0.035 120.175 120.200 -0.100 0.000 2.153 436 E HA -0.207 4.143 4.350 0.000 0.000 0.194 436 E C 1.941 178.395 176.600 -0.242 0.000 0.988 436 E CA 1.689 57.989 56.400 -0.166 0.000 0.811 436 E CB -0.985 28.700 29.700 -0.025 0.000 0.746 436 E HN 0.162 nan 8.360 nan 0.000 0.466 437 V N 1.746 121.540 119.914 -0.200 0.000 2.307 437 V HA -0.230 3.890 4.120 0.000 0.000 0.245 437 V C 2.509 178.430 176.094 -0.288 0.000 1.045 437 V CA 1.602 63.793 62.300 -0.183 0.000 1.024 437 V CB -0.461 31.297 31.823 -0.108 0.000 0.651 437 V HN 0.239 nan 8.190 nan 0.000 0.449 438 I N 0.995 121.317 120.570 -0.414 0.000 2.151 438 I HA -0.322 3.848 4.170 0.000 0.000 0.243 438 I C 2.721 178.423 176.117 -0.692 0.000 1.080 438 I CA 2.350 63.313 61.300 -0.561 0.000 1.339 438 I CB -0.477 37.080 38.000 -0.738 0.000 1.039 438 I HN 0.551 nan 8.210 nan 0.000 0.409 439 E N 1.534 121.198 120.200 -0.894 0.000 2.208 439 E HA -0.148 4.202 4.350 0.000 0.000 0.193 439 E C 2.184 178.543 176.600 -0.402 0.000 0.988 439 E CA 1.046 57.037 56.400 -0.682 0.000 0.828 439 E CB -0.304 29.045 29.700 -0.586 0.000 0.763 439 E HN 0.461 nan 8.360 nan 0.000 0.478 440 A N 1.932 124.566 122.820 -0.311 0.000 1.902 440 A HA -0.056 4.264 4.320 0.000 0.000 0.217 440 A C 2.518 179.981 177.584 -0.203 0.000 1.181 440 A CA 1.700 53.619 52.037 -0.197 0.000 0.623 440 A CB -1.306 17.610 19.000 -0.141 0.000 0.818 440 A HN 0.420 nan 8.150 nan 0.000 0.443 441 G N -0.228 108.432 108.800 -0.234 0.000 2.418 441 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 441 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 441 G C 1.564 176.308 174.900 -0.259 0.000 1.158 441 G CA 0.986 45.966 45.100 -0.201 0.000 0.771 441 G HN 0.424 nan 8.290 nan 0.000 0.545 442 L N 0.167 121.142 121.223 -0.413 0.000 2.012 442 L HA -0.104 4.236 4.340 0.000 0.000 0.210 442 L C 2.833 179.361 176.870 -0.571 0.000 1.073 442 L CA 1.756 56.213 54.840 -0.637 0.000 0.748 442 L CB -0.341 41.040 42.059 -1.129 0.000 0.891 442 L HN 0.239 nan 8.230 nan 0.000 0.431 443 K N -0.511 119.652 120.400 -0.395 0.000 2.097 443 K HA -0.239 4.081 4.320 0.000 0.000 0.206 443 K C 2.365 178.938 176.600 -0.044 0.000 1.049 443 K CA 1.760 58.000 56.287 -0.079 0.000 0.933 443 K CB -0.234 32.253 32.500 -0.021 0.000 0.717 443 K HN 0.413 nan 8.250 nan 0.000 0.442 444 C N 1.030 120.272 119.300 -0.096 0.000 2.476 444 C HA 0.130 4.590 4.460 0.000 0.000 0.278 444 C C 1.162 176.117 174.990 -0.059 0.000 1.274 444 C CA -0.302 58.675 59.018 -0.069 0.000 1.713 444 C CB -0.637 27.052 27.740 -0.084 0.000 2.039 444 C HN 0.351 nan 8.230 nan 0.000 0.484 445 L N 1.756 122.931 121.223 -0.080 0.000 2.439 445 L HA 0.174 4.514 4.340 0.000 0.000 0.269 445 L C 0.351 177.205 176.870 -0.026 0.000 1.179 445 L CA 0.338 55.142 54.840 -0.061 0.000 0.828 445 L CB 0.455 42.468 42.059 -0.077 0.000 1.106 445 L HN 0.364 nan 8.230 nan 0.000 0.467 446 Q N 2.805 122.593 119.800 -0.020 0.000 2.835 446 Q HA 0.330 4.671 4.340 0.000 0.000 0.235 446 Q C 0.698 176.697 176.000 -0.001 0.000 1.313 446 Q CA 0.167 55.968 55.803 -0.002 0.000 1.053 446 Q CB 0.761 29.493 28.738 -0.010 0.000 1.443 446 Q HN 0.869 nan 8.270 nan 0.000 0.576 447 G N 0.975 109.784 108.800 0.015 0.000 2.601 447 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 447 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 447 G C 0.201 175.095 174.900 -0.010 0.000 1.289 447 G CA 0.033 45.140 45.100 0.011 0.000 0.920 447 G HN 0.993 nan 8.290 nan 0.000 0.571 448 K N -2.300 118.093 120.400 -0.012 0.000 3.278 448 K HA 0.285 4.605 4.320 0.000 0.000 0.270 448 K C 1.099 177.683 176.600 -0.027 0.000 0.955 448 K CA 2.643 58.917 56.287 -0.021 0.000 0.723 448 K CB -2.128 30.357 32.500 -0.026 0.000 1.382 448 K HN 2.700 nan 8.250 nan 0.000 0.461 449 S N -1.061 114.625 115.700 -0.023 0.000 2.569 449 S HA 0.897 5.367 4.470 0.000 0.000 0.280 449 S C -0.439 174.151 174.600 -0.018 0.000 1.111 449 S CA -0.507 57.673 58.200 -0.034 0.000 0.887 449 S CB 2.007 65.169 63.200 -0.063 0.000 1.095 449 S HN 0.813 nan 8.310 nan 0.000 0.476 450 I N 2.160 122.717 120.570 -0.022 0.000 2.466 450 I HA 0.384 4.554 4.170 0.000 0.000 0.289 450 I C -0.782 175.330 176.117 -0.008 0.000 1.026 450 I CA -1.208 60.092 61.300 -0.001 0.000 1.078 450 I CB 2.186 40.182 38.000 -0.008 0.000 1.249 450 I HN 0.447 nan 8.210 nan 0.000 0.429 451 V N 4.938 124.861 119.914 0.015 0.000 2.530 451 V HA 0.173 4.294 4.120 0.000 0.000 0.282 451 V C 0.085 176.197 176.094 0.029 0.000 1.048 451 V CA -0.122 62.183 62.300 0.008 0.000 0.997 451 V CB 1.152 33.007 31.823 0.052 0.000 0.987 451 V HN 0.715 nan 8.190 nan 0.000 0.477 452 N N 3.409 122.120 118.700 0.017 0.000 2.716 452 N HA 0.450 5.190 4.740 0.000 0.000 0.253 452 N C -0.719 174.817 175.510 0.043 0.000 1.170 452 N CA -0.002 53.069 53.050 0.035 0.000 0.807 452 N CB 1.293 39.792 38.487 0.021 0.000 1.183 452 N HN 0.874 nan 8.380 nan 0.000 0.524 453 S N 1.475 117.222 115.700 0.078 0.000 2.703 453 S HA 0.663 5.133 4.470 0.000 0.000 0.273 453 S C -0.568 174.130 174.600 0.164 0.000 1.178 453 S CA -0.983 57.282 58.200 0.108 0.000 0.838 453 S CB 0.613 63.876 63.200 0.104 0.000 1.178 453 S HN 0.354 nan 8.310 nan 0.000 0.494 454 I N -0.771 119.904 120.570 0.175 0.000 2.910 454 I HA 0.955 5.125 4.170 0.000 0.000 0.310 454 I C -0.389 175.899 176.117 0.285 0.000 1.043 454 I CA -0.683 60.755 61.300 0.230 0.000 1.053 454 I CB 2.009 40.104 38.000 0.157 0.000 1.242 454 I HN 1.097 nan 8.210 nan 0.000 0.452 455 S N 3.113 119.014 115.700 0.334 0.000 2.661 455 S HA 0.459 4.929 4.470 0.000 0.000 0.268 455 S C -0.362 174.318 174.600 0.134 0.000 1.162 455 S CA -0.875 57.460 58.200 0.224 0.000 0.817 455 S CB 1.368 64.638 63.200 0.116 0.000 1.141 455 S HN 0.761 nan 8.310 nan 0.000 0.477 456 L N 1.246 122.426 121.223 -0.073 0.000 2.611 456 L HA 0.370 4.710 4.340 0.000 0.000 0.229 456 L C 2.317 179.179 176.870 -0.014 0.000 1.137 456 L CA 0.058 54.807 54.840 -0.151 0.000 0.901 456 L CB -0.220 41.669 42.059 -0.283 0.000 1.098 456 L HN 0.865 nan 8.230 nan 0.000 0.456 457 K N 1.110 121.518 120.400 0.012 0.000 2.113 457 K HA -0.202 4.118 4.320 0.000 0.000 0.208 457 K C 1.074 177.659 176.600 -0.024 0.000 1.047 457 K CA 1.590 57.867 56.287 -0.017 0.000 0.928 457 K CB 0.157 32.413 32.500 -0.406 0.000 0.716 457 K HN 0.406 nan 8.250 nan 0.000 0.446 458 E N -0.133 120.042 120.200 -0.042 0.000 2.451 458 E HA 0.166 4.516 4.350 0.000 0.000 0.194 458 E C -0.009 176.566 176.600 -0.042 0.000 1.027 458 E CA 0.042 56.416 56.400 -0.043 0.000 0.914 458 E CB 0.890 30.554 29.700 -0.060 0.000 1.054 458 E HN 0.503 nan 8.360 nan 0.000 0.461 459 G N 1.625 110.407 108.800 -0.031 0.000 2.663 459 G HA2 -0.276 3.684 3.960 0.000 0.000 0.686 459 G HA3 -0.276 3.684 3.960 0.000 0.000 0.686 459 G C 0.161 175.046 174.900 -0.025 0.000 1.288 459 G CA -0.207 44.873 45.100 -0.033 0.000 0.836 459 G HN 0.230 nan 8.290 nan 0.000 0.584 460 E N -0.482 119.706 120.200 -0.020 0.000 2.072 460 E HA -0.096 4.254 4.350 0.000 0.000 0.191 460 E C 2.122 178.751 176.600 0.048 0.000 0.985 460 E CA 1.408 57.820 56.400 0.022 0.000 0.801 460 E CB -0.036 29.666 29.700 0.002 0.000 0.750 460 E HN 0.622 nan 8.360 nan 0.000 0.452 461 E N -0.201 119.992 120.200 -0.011 0.000 2.058 461 E HA -0.193 4.158 4.350 0.000 0.000 0.194 461 E C 2.046 178.578 176.600 -0.114 0.000 0.997 461 E CA 1.497 57.871 56.400 -0.044 0.000 0.801 461 E CB 0.125 29.795 29.700 -0.050 0.000 0.746 461 E HN 0.132 nan 8.360 nan 0.000 0.450 462 V N 0.793 120.608 119.914 -0.164 0.000 2.343 462 V HA -0.232 3.889 4.120 0.000 0.000 0.247 462 V C 2.086 177.882 176.094 -0.497 0.000 1.051 462 V CA 1.936 64.005 62.300 -0.385 0.000 1.036 462 V CB -0.679 30.922 31.823 -0.370 0.000 0.654 462 V HN 0.367 nan 8.190 nan 0.000 0.451 463 F N 0.484 120.222 119.950 -0.353 0.000 2.095 463 F HA -0.218 4.309 4.527 0.000 0.000 0.298 463 F C 2.060 177.742 175.800 -0.197 0.000 1.104 463 F CA 1.836 59.689 58.000 -0.245 0.000 1.232 463 F CB -0.293 38.631 39.000 -0.126 0.000 0.987 463 F HN 0.026 nan 8.300 nan 0.000 0.475 464 L N 0.003 121.162 121.223 -0.107 0.000 2.093 464 L HA -0.196 4.144 4.340 0.000 0.000 0.208 464 L C 2.544 179.300 176.870 -0.191 0.000 1.085 464 L CA 1.816 56.559 54.840 -0.163 0.000 0.755 464 L CB -0.837 41.213 42.059 -0.015 0.000 0.904 464 L HN 0.269 nan 8.230 nan 0.000 0.435 465 E N -0.252 119.825 120.200 -0.206 0.000 2.077 465 E HA -0.242 4.109 4.350 0.000 0.000 0.193 465 E C 2.056 178.568 176.600 -0.146 0.000 0.989 465 E CA 1.379 57.678 56.400 -0.168 0.000 0.800 465 E CB -0.034 29.539 29.700 -0.211 0.000 0.746 465 E HN 0.608 nan 8.360 nan 0.000 0.452 466 H N -0.659 118.152 119.070 -0.432 0.000 2.321 466 H HA -0.074 4.482 4.556 0.000 0.000 0.300 466 H C 2.141 177.327 175.328 -0.236 0.000 1.087 466 H CA 0.664 56.350 56.048 -0.602 0.000 1.319 466 H CB 0.026 29.235 29.762 -0.923 0.000 1.379 466 H HN 0.283 nan 8.280 nan 0.000 0.501 467 A N 1.377 124.071 122.820 -0.210 0.000 1.940 467 A HA -0.209 4.112 4.320 0.000 0.000 0.219 467 A C 2.280 179.923 177.584 0.098 0.000 1.176 467 A CA 1.483 53.412 52.037 -0.181 0.000 0.631 467 A CB -0.385 18.309 19.000 -0.510 0.000 0.814 467 A HN 0.344 nan 8.150 nan 0.000 0.446 468 R N -0.750 119.777 120.500 0.044 0.000 2.092 468 R HA -0.005 4.335 4.340 0.000 0.000 0.231 468 R C 1.985 178.368 176.300 0.138 0.000 1.119 468 R CA 1.481 57.636 56.100 0.091 0.000 0.970 468 R CB -0.439 29.884 30.300 0.037 0.000 0.864 468 R HN 0.582 nan 8.270 nan 0.000 0.440 469 I N 0.579 121.262 120.570 0.188 0.000 2.226 469 I HA -0.279 3.891 4.170 0.000 0.000 0.245 469 I C 2.199 178.545 176.117 0.383 0.000 1.100 469 I CA 1.347 62.824 61.300 0.295 0.000 1.374 469 I CB -0.194 38.079 38.000 0.455 0.000 1.057 469 I HN 0.121 nan 8.210 nan 0.000 0.413 470 I N 0.666 121.470 120.570 0.389 0.000 2.226 470 I HA -0.317 3.853 4.170 0.000 0.000 0.245 470 I C 2.633 178.930 176.117 0.300 0.000 1.100 470 I CA 1.405 62.938 61.300 0.388 0.000 1.374 470 I CB -0.382 37.858 38.000 0.401 0.000 1.057 470 I HN 0.199 nan 8.210 nan 0.000 0.413 471 K N 0.934 121.488 120.400 0.257 0.000 2.057 471 K HA -0.243 4.077 4.320 0.000 0.000 0.207 471 K C 2.135 178.732 176.600 -0.005 0.000 1.049 471 K CA 1.553 57.846 56.287 0.011 0.000 0.931 471 K CB -0.032 32.468 32.500 -0.000 0.000 0.714 471 K HN 0.339 nan 8.250 nan 0.000 0.440 472 Q N -0.777 119.040 119.800 0.027 0.000 2.135 472 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 472 Q C 1.594 177.515 176.000 -0.132 0.000 0.981 472 Q CA 1.764 57.521 55.803 -0.077 0.000 0.856 472 Q CB -0.102 28.557 28.738 -0.131 0.000 0.902 472 Q HN 0.402 nan 8.270 nan 0.000 0.425 473 Y N -0.689 119.620 120.300 0.014 0.000 2.583 473 Y HA 0.053 4.603 4.550 0.000 0.000 0.293 473 Y C 1.591 177.478 175.900 -0.022 0.000 1.157 473 Y CA 0.887 58.987 58.100 -0.000 0.000 1.315 473 Y CB 0.207 38.674 38.460 0.010 0.000 1.021 473 Y HN 0.248 nan 8.280 nan 0.000 0.536 474 G N -0.154 108.692 108.800 0.076 0.000 2.153 474 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 474 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 474 G C 0.307 175.214 174.900 0.012 0.000 0.994 474 G CA 0.073 45.171 45.100 -0.002 0.000 0.698 474 G HN 0.637 nan 8.290 nan 0.000 0.521 475 A N -0.479 122.383 122.820 0.070 0.000 2.286 475 A HA 0.970 5.290 4.320 0.000 0.000 0.286 475 A C 0.790 178.436 177.584 0.103 0.000 1.097 475 A CA 0.731 52.812 52.037 0.073 0.000 0.821 475 A CB 0.964 20.015 19.000 0.084 0.000 1.076 475 A HN 2.015 nan 8.150 nan 0.000 0.490 476 A N -0.001 122.884 122.820 0.108 0.000 2.257 476 A HA 0.738 5.058 4.320 0.000 0.000 0.289 476 A C 0.255 177.959 177.584 0.200 0.000 1.095 476 A CA 0.055 52.201 52.037 0.183 0.000 0.836 476 A CB 0.743 19.806 19.000 0.104 0.000 1.111 476 A HN 1.203 nan 8.150 nan 0.000 0.497 477 T N -0.329 114.344 114.554 0.199 0.000 2.933 477 T HA 0.488 4.838 4.350 0.000 0.000 0.305 477 T C -0.999 173.711 174.700 0.017 0.000 1.092 477 T CA -0.370 61.782 62.100 0.087 0.000 1.008 477 T CB 0.971 69.861 68.868 0.037 0.000 1.102 477 T HN 0.620 nan 8.240 nan 0.000 0.469 478 V N 4.815 124.747 119.914 0.030 0.000 2.649 478 V HA 0.521 4.641 4.120 0.000 0.000 0.292 478 V C 0.386 176.513 176.094 0.056 0.000 1.055 478 V CA -0.210 62.111 62.300 0.035 0.000 1.023 478 V CB 1.275 33.137 31.823 0.066 0.000 0.992 478 V HN 0.748 nan 8.190 nan 0.000 0.480 482 F N 2.486 122.421 119.950 -0.025 0.000 2.607 482 F HA 0.622 5.149 4.527 0.000 0.000 0.322 482 F C -0.858 174.906 175.800 -0.061 0.000 1.176 482 F CA -1.065 56.914 58.000 -0.035 0.000 0.977 482 F CB 1.658 40.654 39.000 -0.006 0.000 1.242 482 F HN 0.632 nan 8.300 nan 0.000 0.465 483 D N 2.331 122.868 120.400 0.229 0.000 2.758 483 D HA 0.282 4.922 4.640 0.000 0.000 0.262 483 D C 0.396 176.792 176.300 0.160 0.000 1.113 483 D CA -0.394 53.676 54.000 0.117 0.000 1.114 483 D CB 0.472 41.252 40.800 -0.033 0.000 1.363 483 D HN 0.342 nan 8.370 nan 0.000 0.617 484 E N -0.731 119.501 120.200 0.053 0.000 2.333 484 E HA -0.056 4.294 4.350 0.000 0.000 0.198 484 E C 1.164 177.790 176.600 0.044 0.000 1.007 484 E CA 1.089 57.521 56.400 0.053 0.000 0.845 484 E CB -0.105 29.600 29.700 0.007 0.000 0.766 484 E HN 0.367 nan 8.360 nan 0.000 0.507 485 K N -0.432 119.968 120.400 -0.001 0.000 2.367 485 K HA 0.272 4.592 4.320 0.000 0.000 0.194 485 K C 0.603 177.148 176.600 -0.091 0.000 1.027 485 K CA 0.424 56.687 56.287 -0.040 0.000 1.075 485 K CB 0.991 33.451 32.500 -0.066 0.000 0.845 485 K HN 0.160 nan 8.250 nan 0.000 0.529 486 G N 1.369 110.077 108.800 -0.154 0.000 2.331 486 G HA2 -0.177 3.783 3.960 0.000 0.000 0.402 486 G HA3 -0.177 3.783 3.960 0.000 0.000 0.402 486 G C -1.700 172.531 174.900 -1.115 0.000 1.275 486 G CA -0.981 43.821 45.100 -0.497 0.000 1.003 486 G HN 0.117 nan 8.290 nan 0.000 0.500 487 Q N 0.159 119.109 119.800 -1.417 0.000 2.313 487 Q HA 0.553 4.893 4.340 0.000 0.000 0.266 487 Q C 0.619 176.312 176.000 -0.511 0.000 0.989 487 Q CA 0.211 55.344 55.803 -1.117 0.000 0.890 487 Q CB 0.780 29.114 28.738 -0.673 0.000 1.200 487 Q HN 1.480 nan 8.270 nan 0.000 0.396 488 A N 4.267 126.880 122.820 -0.344 0.000 2.438 488 A HA 0.070 4.390 4.320 0.000 0.000 0.280 488 A C 0.074 177.523 177.584 -0.226 0.000 1.160 488 A CA -0.244 51.654 52.037 -0.231 0.000 0.821 488 A CB 0.007 18.904 19.000 -0.172 0.000 1.101 488 A HN 0.945 nan 8.150 nan 0.000 0.515 489 D N 1.959 122.229 120.400 -0.217 0.000 2.431 489 D HA -0.016 4.624 4.640 0.000 0.000 0.235 489 D C 0.986 177.208 176.300 -0.130 0.000 0.980 489 D CA 1.262 55.092 54.000 -0.284 0.000 0.912 489 D CB -0.878 39.800 40.800 -0.203 0.000 1.056 489 D HN 0.512 nan 8.370 nan 0.000 0.494 490 T N -2.700 111.824 114.554 -0.049 0.000 2.902 490 T HA 0.634 4.984 4.350 0.000 0.000 0.280 490 T C 1.428 176.099 174.700 -0.047 0.000 0.992 490 T CA -0.165 61.937 62.100 0.004 0.000 1.015 490 T CB 1.877 70.743 68.868 -0.003 0.000 1.044 490 T HN 0.093 nan 8.240 nan 0.000 0.520 491 A N 1.255 124.057 122.820 -0.030 0.000 1.908 491 A HA 0.133 4.453 4.320 0.000 0.000 0.218 491 A C 2.651 180.138 177.584 -0.162 0.000 1.181 491 A CA 2.005 53.994 52.037 -0.080 0.000 0.627 491 A CB -1.602 17.369 19.000 -0.049 0.000 0.818 491 A HN 1.283 nan 8.150 nan 0.000 0.445 492 A N -0.562 122.168 122.820 -0.150 0.000 1.908 492 A HA -0.181 4.139 4.320 0.000 0.000 0.218 492 A C 2.261 179.713 177.584 -0.220 0.000 1.181 492 A CA 1.570 53.486 52.037 -0.202 0.000 0.627 492 A CB -0.463 18.450 19.000 -0.144 0.000 0.818 492 A HN 0.430 nan 8.150 nan 0.000 0.445 493 R N -0.044 120.354 120.500 -0.170 0.000 2.075 493 R HA -0.079 4.262 4.340 0.000 0.000 0.232 493 R C 2.086 178.264 176.300 -0.202 0.000 1.126 493 R CA 1.620 57.616 56.100 -0.173 0.000 0.963 493 R CB -0.556 29.656 30.300 -0.147 0.000 0.858 493 R HN 0.611 nan 8.270 nan 0.000 0.435 494 K N 0.389 120.670 120.400 -0.198 0.000 2.032 494 K HA -0.093 4.227 4.320 0.000 0.000 0.209 494 K C 2.228 178.658 176.600 -0.283 0.000 1.048 494 K CA 1.350 57.514 56.287 -0.206 0.000 0.927 494 K CB -0.234 32.157 32.500 -0.182 0.000 0.712 494 K HN 0.120 nan 8.250 nan 0.000 0.441 495 I N 1.123 121.470 120.570 -0.372 0.000 2.226 495 I HA -0.269 3.902 4.170 0.000 0.000 0.245 495 I C 2.713 178.508 176.117 -0.536 0.000 1.100 495 I CA 1.206 62.152 61.300 -0.591 0.000 1.374 495 I CB -0.251 37.185 38.000 -0.940 0.000 1.057 495 I HN 0.302 nan 8.210 nan 0.000 0.413 496 E N 1.061 121.022 120.200 -0.398 0.000 2.058 496 E HA -0.212 4.138 4.350 0.000 0.000 0.194 496 E C 2.282 178.747 176.600 -0.225 0.000 0.997 496 E CA 1.897 58.124 56.400 -0.287 0.000 0.801 496 E CB 0.096 29.666 29.700 -0.218 0.000 0.746 496 E HN 0.284 nan 8.360 nan 0.000 0.450 497 V N 0.734 120.520 119.914 -0.213 0.000 2.307 497 V HA -0.300 3.820 4.120 0.000 0.000 0.245 497 V C 2.660 178.639 176.094 -0.192 0.000 1.045 497 V CA 1.685 63.883 62.300 -0.171 0.000 1.024 497 V CB -0.541 31.202 31.823 -0.134 0.000 0.651 497 V HN 0.523 nan 8.190 nan 0.000 0.449 498 C N -0.185 118.930 119.300 -0.309 0.000 2.429 498 C HA -0.151 4.309 4.460 0.000 0.000 0.277 498 C C 2.756 177.521 174.990 -0.376 0.000 1.262 498 C CA 1.239 59.896 59.018 -0.601 0.000 1.733 498 C CB -0.874 26.257 27.740 -1.014 0.000 2.010 498 C HN 0.711 nan 8.230 nan 0.000 0.483 499 E N 0.982 121.066 120.200 -0.193 0.000 2.058 499 E HA -0.264 4.086 4.350 0.000 0.000 0.194 499 E C 2.435 179.085 176.600 0.083 0.000 0.997 499 E CA 1.208 57.620 56.400 0.020 0.000 0.801 499 E CB -0.228 29.485 29.700 0.022 0.000 0.746 499 E HN 0.572 nan 8.360 nan 0.000 0.450 500 R N 0.029 120.527 120.500 -0.004 0.000 2.073 500 R HA -0.124 4.216 4.340 0.000 0.000 0.234 500 R C 2.263 178.592 176.300 0.048 0.000 1.134 500 R CA 1.360 57.465 56.100 0.008 0.000 0.952 500 R CB -0.347 29.914 30.300 -0.065 0.000 0.850 500 R HN 0.218 nan 8.270 nan 0.000 0.433 501 A N 0.071 122.916 122.820 0.041 0.000 1.902 501 A HA -0.226 4.094 4.320 0.000 0.000 0.217 501 A C 2.029 179.840 177.584 0.378 0.000 1.181 501 A CA 1.381 53.502 52.037 0.139 0.000 0.623 501 A CB -0.905 18.232 19.000 0.229 0.000 0.818 501 A HN 0.626 nan 8.150 nan 0.000 0.443 502 Y N 0.240 120.734 120.300 0.322 0.000 2.145 502 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 502 Y C 2.592 178.613 175.900 0.202 0.000 1.145 502 Y CA 2.082 60.391 58.100 0.349 0.000 1.148 502 Y CB -0.147 38.511 38.460 0.330 0.000 0.981 502 Y HN 0.140 nan 8.280 nan 0.000 0.507 503 R N 0.494 121.169 120.500 0.292 0.000 2.080 503 R HA -0.185 4.155 4.340 0.000 0.000 0.236 503 R C 2.411 178.765 176.300 0.090 0.000 1.137 503 R CA 1.802 57.998 56.100 0.160 0.000 0.943 503 R CB -1.305 29.086 30.300 0.151 0.000 0.846 503 R HN 0.459 nan 8.270 nan 0.000 0.431 504 L N 0.446 121.746 121.223 0.129 0.000 2.013 504 L HA -0.223 4.117 4.340 0.000 0.000 0.212 504 L C 2.542 179.489 176.870 0.129 0.000 1.073 504 L CA 1.333 56.264 54.840 0.151 0.000 0.753 504 L CB -0.508 41.700 42.059 0.248 0.000 0.890 504 L HN 0.148 nan 8.230 nan 0.000 0.432 505 L N -1.292 120.003 121.223 0.120 0.000 2.027 505 L HA -0.187 4.153 4.340 0.000 0.000 0.206 505 L C 2.457 179.334 176.870 0.013 0.000 1.074 505 L CA 0.932 55.777 54.840 0.009 0.000 0.745 505 L CB -0.452 41.541 42.059 -0.111 0.000 0.898 505 L HN 0.044 nan 8.230 nan 0.000 0.433 506 V N -0.410 119.445 119.914 -0.099 0.000 2.323 506 V HA -0.233 3.888 4.120 0.000 0.000 0.244 506 V C 1.938 178.013 176.094 -0.032 0.000 1.041 506 V CA 1.818 64.044 62.300 -0.123 0.000 1.025 506 V CB -0.422 31.185 31.823 -0.360 0.000 0.656 506 V HN 0.416 nan 8.190 nan 0.000 0.451 507 D N -0.415 119.979 120.400 -0.011 0.000 2.183 507 D HA -0.036 4.604 4.640 0.000 0.000 0.205 507 D C 2.191 178.507 176.300 0.027 0.000 0.962 507 D CA 0.968 54.978 54.000 0.016 0.000 0.849 507 D CB 0.018 40.836 40.800 0.031 0.000 0.978 507 D HN 0.393 nan 8.370 nan 0.000 0.488 508 K N -0.093 120.330 120.400 0.038 0.000 2.276 508 K HA 0.135 4.455 4.320 0.000 0.000 0.198 508 K C 1.697 178.320 176.600 0.039 0.000 1.052 508 K CA 0.206 56.516 56.287 0.039 0.000 0.984 508 K CB 1.013 33.541 32.500 0.048 0.000 0.836 508 K HN -0.064 nan 8.250 nan 0.000 0.490 509 V N 0.148 120.094 119.914 0.053 0.000 3.471 509 V HA 0.109 4.229 4.120 0.000 0.000 0.258 509 V C 1.075 177.221 176.094 0.086 0.000 1.192 509 V CA 0.793 63.138 62.300 0.074 0.000 1.116 509 V CB 0.267 32.151 31.823 0.101 0.000 0.792 509 V HN 0.563 nan 8.190 nan 0.000 0.459 510 G N 0.663 109.504 108.800 0.069 0.000 2.198 510 G HA2 -0.330 3.631 3.960 0.000 0.000 0.260 510 G HA3 -0.330 3.631 3.960 0.000 0.000 0.260 510 G C -0.009 174.926 174.900 0.058 0.000 1.025 510 G CA 0.190 45.317 45.100 0.044 0.000 0.769 510 G HN 0.409 nan 8.290 nan 0.000 0.507 511 F N 0.883 120.800 119.950 -0.055 0.000 2.529 511 F HA 0.380 4.907 4.527 0.000 0.000 0.365 511 F C 0.940 176.708 175.800 -0.053 0.000 1.102 511 F CA -0.405 57.564 58.000 -0.052 0.000 1.271 511 F CB 0.587 39.544 39.000 -0.070 0.000 1.120 511 F HN 0.173 nan 8.300 nan 0.000 0.579 512 N N 7.442 126.045 118.700 -0.162 0.000 2.452 512 N HA 0.080 4.820 4.740 0.000 0.000 0.266 512 N C -1.792 173.799 175.510 0.135 0.000 1.209 512 N CA -1.966 51.074 53.050 -0.016 0.000 0.929 512 N CB 0.903 39.345 38.487 -0.074 0.000 1.063 512 N HN 0.235 nan 8.380 nan 0.000 0.472 513 P HA -0.155 nan 4.420 nan 0.000 0.218 513 P C 0.610 177.916 177.300 0.011 0.000 1.148 513 P CA 1.443 64.564 63.100 0.035 0.000 0.822 513 P CB 0.014 31.698 31.700 -0.027 0.000 0.784 514 H N -0.593 118.532 119.070 0.091 0.000 2.545 514 H HA -0.010 4.546 4.556 0.000 0.000 0.282 514 H C 0.652 176.110 175.328 0.217 0.000 1.020 514 H CA 0.947 57.050 56.048 0.092 0.000 1.243 514 H CB -0.220 29.593 29.762 0.085 0.000 1.377 514 H HN 0.189 nan 8.280 nan 0.000 0.581 515 D N 0.442 121.014 120.400 0.286 0.000 2.340 515 D HA 0.148 4.789 4.640 0.000 0.000 0.217 515 D C 0.438 176.954 176.300 0.360 0.000 1.081 515 D CA 0.081 54.255 54.000 0.289 0.000 0.842 515 D CB 0.544 41.438 40.800 0.157 0.000 0.934 515 D HN 0.291 nan 8.370 nan 0.000 0.511 516 I N 1.450 122.166 120.570 0.243 0.000 2.331 516 I HA 0.262 4.432 4.170 0.000 0.000 0.292 516 I C 0.028 176.105 176.117 -0.067 0.000 0.998 516 I CA -0.424 60.863 61.300 -0.021 0.000 1.267 516 I CB 1.435 39.320 38.000 -0.193 0.000 1.386 516 I HN -0.336 nan 8.210 nan 0.000 0.476 517 I N 6.729 127.220 120.570 -0.131 0.000 2.390 517 I HA 0.290 4.460 4.170 0.000 0.000 0.283 517 I C -0.615 175.429 176.117 -0.120 0.000 1.016 517 I CA -0.435 60.845 61.300 -0.033 0.000 1.151 517 I CB 0.731 38.753 38.000 0.036 0.000 1.293 517 I HN 0.304 nan 8.210 nan 0.000 0.458 518 F N 4.054 124.095 119.950 0.151 0.000 2.412 518 F HA 0.235 4.762 4.527 0.000 0.000 0.348 518 F C 0.742 176.613 175.800 0.119 0.000 1.102 518 F CA -0.285 57.786 58.000 0.118 0.000 1.196 518 F CB 0.532 39.582 39.000 0.085 0.000 1.144 518 F HN 0.374 nan 8.300 nan 0.000 0.541 519 D N 4.811 125.410 120.400 0.332 0.000 2.446 519 D HA 0.302 4.942 4.640 0.000 0.000 0.251 519 D C -2.272 174.171 176.300 0.238 0.000 1.137 519 D CA -2.158 52.015 54.000 0.288 0.000 0.890 519 D CB 1.685 42.631 40.800 0.243 0.000 1.071 519 D HN 0.127 nan 8.370 nan 0.000 0.528 520 P HA 0.101 nan 4.420 nan 0.000 0.249 520 P C -0.984 176.414 177.300 0.163 0.000 1.241 520 P CA -0.046 63.051 63.100 -0.004 0.000 0.781 520 P CB 0.025 31.499 31.700 -0.378 0.000 1.088 521 N N -1.720 117.187 118.700 0.346 0.000 2.709 521 N HA -0.085 4.655 4.740 0.000 0.000 0.271 521 N C -0.796 174.885 175.510 0.286 0.000 1.552 521 N CA 0.165 53.359 53.050 0.240 0.000 1.241 521 N CB -1.455 37.067 38.487 0.059 0.000 0.840 521 N HN -0.158 nan 8.380 nan 0.000 0.480 522 V N 3.998 123.967 119.914 0.092 0.000 2.427 522 V HA 0.334 4.454 4.120 0.000 0.000 0.268 522 V C 1.024 177.039 176.094 -0.132 0.000 1.046 522 V CA -0.112 62.076 62.300 -0.187 0.000 0.970 522 V CB 0.709 32.264 31.823 -0.447 0.000 1.001 522 V HN 0.368 nan 8.190 nan 0.000 0.476 523 L N 3.954 125.111 121.223 -0.111 0.000 2.342 523 L HA 0.754 5.094 4.340 0.000 0.000 0.271 523 L C 0.619 177.507 176.870 0.030 0.000 1.008 523 L CA -0.827 53.962 54.840 -0.086 0.000 0.818 523 L CB 1.800 43.715 42.059 -0.240 0.000 1.296 523 L HN 0.666 nan 8.230 nan 0.000 0.427 524 A N 1.993 124.839 122.820 0.043 0.000 2.540 524 A HA 0.422 4.743 4.320 0.000 0.000 0.239 524 A C 0.032 177.725 177.584 0.181 0.000 1.061 524 A CA -0.171 51.937 52.037 0.119 0.000 0.758 524 A CB 0.116 19.201 19.000 0.142 0.000 0.991 524 A HN 0.562 nan 8.150 nan 0.000 0.502 525 V N -0.678 119.344 119.914 0.180 0.000 3.267 525 V HA 0.835 4.955 4.120 0.000 0.000 0.317 525 V C 0.939 177.144 176.094 0.184 0.000 1.131 525 V CA -0.413 61.990 62.300 0.172 0.000 1.031 525 V CB 0.514 32.431 31.823 0.156 0.000 1.159 525 V HN 2.731 nan 8.190 nan 0.000 0.454 526 A N 0.177 123.087 122.820 0.150 0.000 2.687 526 A HA -0.158 4.162 4.320 0.000 0.000 0.299 526 A C 1.124 178.730 177.584 0.037 0.000 1.497 526 A CA 1.370 53.482 52.037 0.124 0.000 0.751 526 A CB -2.432 16.734 19.000 0.276 0.000 1.048 526 A HN 2.336 nan 8.150 nan 0.000 0.464 527 T N -3.813 110.780 114.554 0.066 0.000 3.086 527 T HA 0.462 4.812 4.350 0.000 0.000 0.250 527 T C 2.225 176.928 174.700 0.005 0.000 1.074 527 T CA 1.393 63.537 62.100 0.074 0.000 0.988 527 T CB 0.391 69.400 68.868 0.235 0.000 0.988 527 T HN 2.436 nan 8.240 nan 0.000 0.530 528 G N 1.250 110.031 108.800 -0.032 0.000 2.199 528 G HA2 -0.207 3.754 3.960 0.000 0.000 0.254 528 G HA3 -0.207 3.754 3.960 0.000 0.000 0.254 528 G C -0.104 174.733 174.900 -0.105 0.000 0.982 528 G CA 0.048 45.115 45.100 -0.055 0.000 0.632 528 G HN 0.611 nan 8.290 nan 0.000 0.529 529 I N 1.086 121.543 120.570 -0.188 0.000 2.328 529 I HA 0.326 4.496 4.170 0.000 0.000 0.287 529 I C 1.295 177.199 176.117 -0.355 0.000 1.012 529 I CA -0.265 60.824 61.300 -0.353 0.000 1.195 529 I CB 1.675 39.254 38.000 -0.701 0.000 1.350 529 I HN 0.277 nan 8.210 nan 0.000 0.464 530 E N 3.979 124.044 120.200 -0.224 0.000 2.204 530 E HA -0.227 4.123 4.350 0.000 0.000 0.195 530 E C 1.061 177.552 176.600 -0.181 0.000 0.990 530 E CA 1.409 57.715 56.400 -0.157 0.000 0.821 530 E CB 0.372 30.012 29.700 -0.099 0.000 0.750 530 E HN 0.631 nan 8.360 nan 0.000 0.477 531 E N -0.441 119.620 120.200 -0.232 0.000 2.409 531 E HA -0.122 4.228 4.350 0.000 0.000 0.198 531 E C 1.019 177.469 176.600 -0.250 0.000 1.024 531 E CA 0.948 57.251 56.400 -0.162 0.000 0.861 531 E CB -0.097 29.554 29.700 -0.081 0.000 0.788 531 E HN 0.567 nan 8.360 nan 0.000 0.521 532 H N -1.012 117.760 119.070 -0.497 0.000 2.553 532 H HA 0.164 4.720 4.556 0.000 0.000 0.265 532 H C 1.092 176.026 175.328 -0.656 0.000 0.964 532 H CA -0.340 55.087 56.048 -1.034 0.000 1.156 532 H CB 0.407 29.832 29.762 -0.562 0.000 1.411 532 H HN 0.053 nan 8.280 nan 0.000 0.558 533 N N 1.156 119.729 118.700 -0.212 0.000 2.205 533 N HA -0.146 4.595 4.740 0.000 0.000 0.186 533 N C 1.282 176.780 175.510 -0.021 0.000 1.015 533 N CA 1.051 54.056 53.050 -0.075 0.000 0.862 533 N CB -0.113 38.347 38.487 -0.045 0.000 0.986 533 N HN 0.319 nan 8.380 nan 0.000 0.429 534 N N -0.485 118.198 118.700 -0.028 0.000 2.270 534 N HA 0.043 4.784 4.740 0.000 0.000 0.198 534 N C 0.570 176.220 175.510 0.234 0.000 1.117 534 N CA -0.053 53.051 53.050 0.091 0.000 0.845 534 N CB 0.012 38.550 38.487 0.085 0.000 0.980 534 N HN 0.105 nan 8.380 nan 0.000 0.486 535 Y N 0.205 120.569 120.300 0.108 0.000 2.274 535 Y HA 0.027 4.577 4.550 0.000 0.000 0.290 535 Y C 2.227 178.229 175.900 0.168 0.000 1.145 535 Y CA 0.651 58.815 58.100 0.107 0.000 1.203 535 Y CB -0.848 37.644 38.460 0.054 0.000 0.984 535 Y HN 0.139 nan 8.280 nan 0.000 0.533 536 A N -0.631 122.389 122.820 0.334 0.000 1.897 536 A HA -0.062 4.258 4.320 0.000 0.000 0.215 536 A C 2.483 180.312 177.584 0.408 0.000 1.181 536 A CA 1.444 53.720 52.037 0.398 0.000 0.620 536 A CB -1.041 18.186 19.000 0.379 0.000 0.821 536 A HN 0.188 nan 8.150 nan 0.000 0.443 537 V N 0.931 121.008 119.914 0.272 0.000 2.332 537 V HA -0.275 3.845 4.120 0.000 0.000 0.248 537 V C 2.140 178.357 176.094 0.205 0.000 1.055 537 V CA 2.328 64.748 62.300 0.199 0.000 1.038 537 V CB -0.809 31.091 31.823 0.128 0.000 0.651 537 V HN 0.502 nan 8.190 nan 0.000 0.450 538 D N -0.619 119.916 120.400 0.225 0.000 2.117 538 D HA -0.180 4.461 4.640 0.000 0.000 0.197 538 D C 1.924 178.331 176.300 0.179 0.000 0.987 538 D CA 1.330 55.433 54.000 0.172 0.000 0.829 538 D CB -0.267 40.638 40.800 0.175 0.000 0.961 538 D HN 0.463 nan 8.370 nan 0.000 0.460 539 F N 1.476 121.512 119.950 0.145 0.000 2.095 539 F HA -0.150 4.377 4.527 0.000 0.000 0.298 539 F C 2.257 178.141 175.800 0.140 0.000 1.104 539 F CA 1.160 59.261 58.000 0.168 0.000 1.232 539 F CB -0.282 38.901 39.000 0.305 0.000 0.987 539 F HN -0.143 nan 8.300 nan 0.000 0.475 540 I N 0.160 120.978 120.570 0.414 0.000 2.226 540 I HA -0.278 3.892 4.170 0.000 0.000 0.245 540 I C 2.496 178.667 176.117 0.089 0.000 1.100 540 I CA 1.816 63.248 61.300 0.221 0.000 1.374 540 I CB -0.632 37.464 38.000 0.161 0.000 1.057 540 I HN 0.267 nan 8.210 nan 0.000 0.413 541 E N 1.442 121.692 120.200 0.084 0.000 2.077 541 E HA -0.247 4.103 4.350 0.000 0.000 0.193 541 E C 2.260 178.881 176.600 0.034 0.000 0.989 541 E CA 1.359 57.792 56.400 0.055 0.000 0.800 541 E CB -0.033 29.696 29.700 0.049 0.000 0.746 541 E HN 0.474 nan 8.360 nan 0.000 0.452 542 A N 0.399 123.200 122.820 -0.032 0.000 1.930 542 A HA -0.145 4.175 4.320 0.000 0.000 0.217 542 A C 2.382 179.933 177.584 -0.054 0.000 1.175 542 A CA 1.882 53.873 52.037 -0.077 0.000 0.627 542 A CB -0.948 17.940 19.000 -0.187 0.000 0.815 542 A HN 0.351 nan 8.150 nan 0.000 0.443 543 T N -0.057 114.410 114.554 -0.145 0.000 2.635 543 T HA -0.119 4.231 4.350 0.000 0.000 0.267 543 T C 1.989 176.689 174.700 0.000 0.000 1.040 543 T CA 1.749 63.789 62.100 -0.099 0.000 1.156 543 T CB -0.782 68.042 68.868 -0.074 0.000 0.863 543 T HN 0.602 nan 8.240 nan 0.000 0.430 544 G N -0.397 108.417 108.800 0.024 0.000 2.446 544 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 544 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 544 G C 1.365 176.280 174.900 0.025 0.000 1.168 544 G CA 0.828 45.941 45.100 0.023 0.000 0.771 544 G HN 0.600 nan 8.290 nan 0.000 0.551 545 W N 1.104 122.349 121.300 -0.093 0.000 2.355 545 W HA -0.020 4.640 4.660 0.000 0.000 0.309 545 W C 2.435 178.875 176.519 -0.133 0.000 1.206 545 W CA 1.404 58.685 57.345 -0.106 0.000 1.284 545 W CB -0.166 29.224 29.460 -0.116 0.000 1.145 545 W HN 0.182 nan 8.180 nan 0.000 0.502 546 I N 0.586 121.259 120.570 0.171 0.000 2.163 546 I HA -0.352 3.818 4.170 0.000 0.000 0.243 546 I C 2.524 178.541 176.117 -0.166 0.000 1.085 546 I CA 1.290 62.597 61.300 0.011 0.000 1.347 546 I CB -0.609 37.417 38.000 0.044 0.000 1.044 546 I HN -0.110 nan 8.210 nan 0.000 0.408 547 R N 0.987 121.424 120.500 -0.105 0.000 2.189 547 R HA -0.078 4.262 4.340 0.000 0.000 0.223 547 R C 2.011 178.197 176.300 -0.189 0.000 1.092 547 R CA 1.016 57.048 56.100 -0.113 0.000 0.989 547 R CB -0.431 29.839 30.300 -0.051 0.000 0.876 547 R HN 0.454 nan 8.270 nan 0.000 0.457 548 K N -0.214 120.024 120.400 -0.270 0.000 2.243 548 K HA 0.083 4.404 4.320 0.000 0.000 0.201 548 K C 1.238 177.573 176.600 -0.443 0.000 1.051 548 K CA 0.577 56.674 56.287 -0.316 0.000 0.970 548 K CB 0.267 32.577 32.500 -0.317 0.000 0.755 548 K HN 0.154 nan 8.250 nan 0.000 0.465 549 N N -0.057 118.241 118.700 -0.670 0.000 2.317 549 N HA 0.098 4.838 4.740 0.000 0.000 0.199 549 N C -0.161 174.969 175.510 -0.634 0.000 1.145 549 N CA 0.202 52.772 53.050 -0.799 0.000 0.882 549 N CB 0.992 38.511 38.487 -1.614 0.000 1.113 549 N HN 0.011 nan 8.380 nan 0.000 0.486 550 L N 3.066 123.928 121.223 -0.602 0.000 2.335 550 L HA 0.434 4.774 4.340 0.000 0.000 0.268 550 L C -2.550 174.014 176.870 -0.510 0.000 1.037 550 L CA -1.583 52.774 54.840 -0.805 0.000 0.895 550 L CB 1.187 42.761 42.059 -0.808 0.000 1.266 550 L HN -0.354 nan 8.230 nan 0.000 0.439 551 P HA 0.066 nan 4.420 nan 0.000 0.263 551 P C 1.013 178.265 177.300 -0.081 0.000 1.195 551 P CA 0.751 63.781 63.100 -0.117 0.000 0.762 551 P CB 1.001 32.686 31.700 -0.024 0.000 0.799 552 G N 2.197 110.875 108.800 -0.204 0.000 2.253 552 G HA2 -0.223 3.737 3.960 0.000 0.000 0.251 552 G HA3 -0.223 3.737 3.960 0.000 0.000 0.251 552 G C 0.482 175.156 174.900 -0.378 0.000 0.998 552 G CA 0.026 44.861 45.100 -0.443 0.000 0.621 552 G HN 0.852 nan 8.290 nan 0.000 0.524 553 A N 1.178 123.914 122.820 -0.140 0.000 2.407 553 A HA 0.634 4.954 4.320 0.000 0.000 0.248 553 A C 0.497 177.975 177.584 -0.176 0.000 1.082 553 A CA -0.081 51.920 52.037 -0.060 0.000 0.785 553 A CB 0.180 19.337 19.000 0.263 0.000 1.020 553 A HN 0.493 nan 8.150 nan 0.000 0.489 554 H N -0.249 118.864 119.070 0.071 0.000 2.517 554 H HA 0.589 5.145 4.556 0.000 0.000 0.346 554 H C -0.822 174.583 175.328 0.128 0.000 1.222 554 H CA -0.460 55.634 56.048 0.078 0.000 1.314 554 H CB 1.504 31.291 29.762 0.042 0.000 1.609 554 H HN 0.355 nan 8.280 nan 0.000 0.571 555 V N 0.968 121.043 119.914 0.269 0.000 2.577 555 V HA 0.279 4.399 4.120 0.000 0.000 0.303 555 V C 0.005 176.252 176.094 0.255 0.000 1.042 555 V CA -0.503 61.947 62.300 0.249 0.000 0.872 555 V CB 1.796 33.730 31.823 0.185 0.000 0.998 555 V HN 0.792 nan 8.190 nan 0.000 0.423 556 S N 2.511 118.380 115.700 0.281 0.000 2.740 556 S HA 1.003 5.474 4.470 0.000 0.000 0.300 556 S C -0.389 174.472 174.600 0.435 0.000 1.147 556 S CA 0.113 58.480 58.200 0.279 0.000 0.871 556 S CB 2.189 65.475 63.200 0.145 0.000 1.173 556 S HN 1.449 nan 8.310 nan 0.000 0.510 557 G N -0.590 108.410 108.800 0.332 0.000 2.616 557 G HA2 0.482 4.442 3.960 0.000 0.000 0.294 557 G HA3 0.482 4.442 3.960 0.000 0.000 0.294 557 G C -0.559 174.406 174.900 0.108 0.000 1.489 557 G CA -0.115 45.151 45.100 0.276 0.000 0.836 557 G HN 0.986 nan 8.290 nan 0.000 0.527 558 G N 0.362 109.181 108.800 0.032 0.000 2.770 558 G HA2 0.465 4.425 3.960 0.000 0.000 0.307 558 G HA3 0.465 4.425 3.960 0.000 0.000 0.307 558 G C 1.071 175.893 174.900 -0.130 0.000 0.863 558 G CA 0.131 45.214 45.100 -0.029 0.000 1.595 558 G HN 0.776 nan 8.290 nan 0.000 0.496 559 V N 2.340 122.166 119.914 -0.146 0.000 2.332 559 V HA -0.202 3.918 4.120 0.000 0.000 0.248 559 V C 2.847 178.688 176.094 -0.421 0.000 1.055 559 V CA 2.389 64.516 62.300 -0.288 0.000 1.038 559 V CB -0.335 31.382 31.823 -0.176 0.000 0.651 559 V HN 0.594 nan 8.190 nan 0.000 0.450 560 S N 0.305 115.786 115.700 -0.365 0.000 2.474 560 S HA -0.149 4.321 4.470 0.000 0.000 0.235 560 S C 1.638 176.229 174.600 -0.016 0.000 0.997 560 S CA 1.302 59.334 58.200 -0.280 0.000 0.949 560 S CB -0.573 62.553 63.200 -0.124 0.000 0.766 560 S HN 0.741 nan 8.310 nan 0.000 0.517 561 N N 1.548 120.215 118.700 -0.055 0.000 2.289 561 N HA -0.049 4.691 4.740 0.000 0.000 0.184 561 N C 1.559 177.082 175.510 0.023 0.000 1.016 561 N CA 0.506 53.557 53.050 0.002 0.000 0.872 561 N CB -0.271 38.177 38.487 -0.064 0.000 0.973 561 N HN 0.209 nan 8.380 nan 0.000 0.433 562 L N 0.841 122.017 121.223 -0.077 0.000 2.079 562 L HA -0.130 4.210 4.340 0.000 0.000 0.210 562 L C 1.597 178.542 176.870 0.124 0.000 1.081 562 L CA 1.571 56.369 54.840 -0.071 0.000 0.752 562 L CB -0.506 41.387 42.059 -0.276 0.000 0.896 562 L HN 0.200 nan 8.230 nan 0.000 0.433 563 S N -2.211 113.622 115.700 0.221 0.000 2.572 563 S HA -0.000 4.470 4.470 0.000 0.000 0.228 563 S C 1.626 176.412 174.600 0.309 0.000 0.963 563 S CA -0.217 58.156 58.200 0.289 0.000 0.939 563 S CB -1.117 62.216 63.200 0.223 0.000 0.804 563 S HN 0.401 nan 8.310 nan 0.000 0.480 564 F N 3.317 123.341 119.950 0.123 0.000 2.192 564 F HA -0.143 4.384 4.527 0.000 0.000 0.301 564 F C 2.041 177.855 175.800 0.023 0.000 1.079 564 F CA 1.533 59.575 58.000 0.070 0.000 1.303 564 F CB -0.462 38.560 39.000 0.038 0.000 1.024 564 F HN 0.265 nan 8.300 nan 0.000 0.494 565 S N -0.677 115.067 115.700 0.073 0.000 2.547 565 S HA -0.071 4.399 4.470 0.000 0.000 0.235 565 S C 0.780 175.005 174.600 -0.625 0.000 0.980 565 S CA 0.531 58.566 58.200 -0.274 0.000 0.941 565 S CB -0.547 62.449 63.200 -0.340 0.000 0.763 565 S HN 0.371 nan 8.310 nan 0.000 0.532 566 F N 1.484 121.390 119.950 -0.074 0.000 2.791 566 F HA 0.333 4.860 4.527 0.000 0.000 0.308 566 F C 0.712 176.450 175.800 -0.103 0.000 1.138 566 F CA -0.868 57.088 58.000 -0.073 0.000 1.294 566 F CB 0.083 39.055 39.000 -0.046 0.000 0.975 566 F HN -0.205 nan 8.300 nan 0.000 0.512 567 R N 0.413 120.850 120.500 -0.104 0.000 2.583 567 R HA 0.215 4.555 4.340 0.000 0.000 0.274 567 R C 1.400 177.667 176.300 -0.055 0.000 0.998 567 R CA 1.234 57.261 56.100 -0.121 0.000 1.081 567 R CB -0.107 30.024 30.300 -0.282 0.000 0.940 567 R HN 0.583 nan 8.270 nan 0.000 0.413 568 G N 2.306 111.096 108.800 -0.017 0.000 2.199 568 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 568 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 568 G C -0.063 174.859 174.900 0.037 0.000 0.982 568 G CA 0.228 45.330 45.100 0.004 0.000 0.632 568 G HN 0.659 nan 8.290 nan 0.000 0.529 569 N N 1.005 119.746 118.700 0.067 0.000 2.851 569 N HA 0.379 5.120 4.740 0.000 0.000 0.248 569 N C 0.914 176.458 175.510 0.058 0.000 1.221 569 N CA -0.626 52.475 53.050 0.085 0.000 0.847 569 N CB 0.592 39.161 38.487 0.138 0.000 1.150 569 N HN 0.099 nan 8.380 nan 0.000 0.507 570 N N 0.280 119.010 118.700 0.050 0.000 2.244 570 N HA -0.189 4.551 4.740 0.000 0.000 0.183 570 N C 1.294 176.798 175.510 -0.010 0.000 1.016 570 N CA 0.907 53.970 53.050 0.022 0.000 0.866 570 N CB -0.121 38.390 38.487 0.039 0.000 0.980 570 N HN 0.553 nan 8.380 nan 0.000 0.430 571 Y N 1.775 122.045 120.300 -0.050 0.000 2.145 571 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 571 Y C 2.117 177.943 175.900 -0.122 0.000 1.145 571 Y CA 1.315 59.371 58.100 -0.072 0.000 1.148 571 Y CB -0.241 38.183 38.460 -0.059 0.000 0.981 571 Y HN -0.097 nan 8.280 nan 0.000 0.507 572 I N 0.706 121.200 120.570 -0.126 0.000 2.226 572 I HA -0.293 3.878 4.170 0.000 0.000 0.245 572 I C 2.391 178.257 176.117 -0.419 0.000 1.100 572 I CA 1.560 62.687 61.300 -0.287 0.000 1.374 572 I CB -1.227 36.614 38.000 -0.265 0.000 1.057 572 I HN 0.342 nan 8.210 nan 0.000 0.413 573 R N 0.690 120.996 120.500 -0.324 0.000 2.083 573 R HA -0.182 4.158 4.340 0.000 0.000 0.237 573 R C 2.135 177.918 176.300 -0.863 0.000 1.137 573 R CA 1.475 57.306 56.100 -0.449 0.000 0.951 573 R CB -0.337 29.828 30.300 -0.226 0.000 0.851 573 R HN 0.490 nan 8.270 nan 0.000 0.434 574 E N 0.666 120.509 120.200 -0.595 0.000 2.150 574 E HA -0.050 4.300 4.350 0.000 0.000 0.193 574 E C 0.868 177.212 176.600 -0.427 0.000 0.985 574 E CA 0.541 56.661 56.400 -0.468 0.000 0.814 574 E CB -0.000 29.555 29.700 -0.241 0.000 0.752 574 E HN 0.300 nan 8.360 nan 0.000 0.466 578 A N 1.362 124.291 122.820 0.181 0.000 1.902 578 A HA -0.094 4.227 4.320 0.000 0.000 0.217 578 A C 2.179 179.915 177.584 0.252 0.000 1.181 578 A CA 2.071 54.208 52.037 0.166 0.000 0.623 578 A CB -0.728 18.335 19.000 0.106 0.000 0.818 578 A HN 0.160 nan 8.150 nan 0.000 0.443 579 V N -1.188 118.899 119.914 0.289 0.000 2.295 579 V HA -0.233 3.887 4.120 0.000 0.000 0.246 579 V C 2.280 178.616 176.094 0.403 0.000 1.049 579 V CA 2.119 64.661 62.300 0.404 0.000 1.024 579 V CB -0.966 31.057 31.823 0.334 0.000 0.648 579 V HN 0.637 nan 8.190 nan 0.000 0.447 580 F N 0.434 120.505 119.950 0.202 0.000 2.102 580 F HA -0.181 4.346 4.527 0.000 0.000 0.298 580 F C 2.070 177.939 175.800 0.115 0.000 1.105 580 F CA 1.723 59.821 58.000 0.164 0.000 1.239 580 F CB -0.311 38.746 39.000 0.096 0.000 0.991 580 F HN 0.013 nan 8.300 nan 0.000 0.474 581 L N -1.011 120.253 121.223 0.068 0.000 2.046 581 L HA -0.254 4.087 4.340 0.000 0.000 0.208 581 L C 2.414 179.145 176.870 -0.231 0.000 1.077 581 L CA 1.703 56.450 54.840 -0.155 0.000 0.747 581 L CB -1.047 40.936 42.059 -0.126 0.000 0.896 581 L HN 0.277 nan 8.230 nan 0.000 0.432 582 Y N 0.156 120.268 120.300 -0.314 0.000 2.128 582 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 582 Y C 2.818 178.402 175.900 -0.527 0.000 1.154 582 Y CA 1.911 59.694 58.100 -0.530 0.000 1.149 582 Y CB -0.200 37.700 38.460 -0.934 0.000 0.976 582 Y HN 0.211 nan 8.280 nan 0.000 0.505 583 H N -0.943 118.029 119.070 -0.164 0.000 2.403 583 H HA 0.065 4.622 4.556 0.000 0.000 0.298 583 H C 2.332 177.513 175.328 -0.245 0.000 1.059 583 H CA 1.070 57.005 56.048 -0.189 0.000 1.363 583 H CB -0.527 29.222 29.762 -0.022 0.000 1.410 583 H HN 0.503 nan 8.280 nan 0.000 0.528 584 A N 1.240 123.912 122.820 -0.247 0.000 1.898 584 A HA -0.075 4.245 4.320 0.000 0.000 0.216 584 A C 2.575 180.086 177.584 -0.122 0.000 1.181 584 A CA 0.892 52.790 52.037 -0.232 0.000 0.620 584 A CB -0.713 17.980 19.000 -0.511 0.000 0.819 584 A HN 0.244 nan 8.150 nan 0.000 0.442 585 I N -0.479 119.976 120.570 -0.192 0.000 2.286 585 I HA -0.309 3.861 4.170 0.000 0.000 0.248 585 I C 2.678 178.707 176.117 -0.147 0.000 1.115 585 I CA 1.374 62.591 61.300 -0.138 0.000 1.392 585 I CB -0.396 37.459 38.000 -0.241 0.000 1.065 585 I HN 0.439 nan 8.210 nan 0.000 0.418 586 Q N 0.126 119.779 119.800 -0.244 0.000 2.226 586 Q HA -0.214 4.127 4.340 0.000 0.000 0.204 586 Q C 1.833 177.770 176.000 -0.105 0.000 0.975 586 Q CA 1.011 56.687 55.803 -0.213 0.000 0.866 586 Q CB 0.034 28.595 28.738 -0.296 0.000 0.915 586 Q HN 0.482 nan 8.270 nan 0.000 0.440 587 Q N -0.846 118.914 119.800 -0.067 0.000 2.360 587 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 587 Q C 0.579 176.575 176.000 -0.006 0.000 0.915 587 Q CA 0.740 56.528 55.803 -0.024 0.000 0.943 587 Q CB 1.274 30.012 28.738 0.000 0.000 1.064 587 Q HN 0.370 nan 8.270 nan 0.000 0.511 593 I N 1.629 122.243 120.570 0.073 0.000 2.379 593 I HA 0.455 4.626 4.170 0.000 0.000 0.290 593 I C 0.533 176.663 176.117 0.021 0.000 1.063 593 I CA -0.560 60.757 61.300 0.029 0.000 1.351 593 I CB 0.915 38.921 38.000 0.010 0.000 1.410 593 I HN 0.468 nan 8.210 nan 0.000 0.505 594 V N 2.824 122.753 119.914 0.025 0.000 3.159 594 V HA 0.512 4.632 4.120 0.000 0.000 0.308 594 V C -0.522 175.579 176.094 0.012 0.000 1.190 594 V CA -1.018 61.290 62.300 0.013 0.000 1.037 594 V CB 2.051 33.925 31.823 0.086 0.000 1.060 594 V HN 0.664 nan 8.190 nan 0.000 0.437 595 N N 3.581 122.289 118.700 0.013 0.000 2.415 595 N HA 0.380 5.121 4.740 0.000 0.000 0.250 595 N C -1.441 174.100 175.510 0.053 0.000 1.127 595 N CA -1.697 51.372 53.050 0.033 0.000 0.945 595 N CB 1.408 39.925 38.487 0.050 0.000 1.196 595 N HN 0.690 nan 8.380 nan 0.000 0.499 596 P HA 0.091 nan 4.420 nan 0.000 0.237 596 P C 0.612 177.946 177.300 0.056 0.000 1.178 596 P CA 0.242 63.377 63.100 0.060 0.000 0.766 596 P CB 0.224 31.955 31.700 0.053 0.000 0.876 600 V N 2.179 122.103 119.914 0.018 0.000 2.394 600 V HA 0.537 4.657 4.120 0.000 0.000 0.282 600 V C -0.581 175.522 176.094 0.016 0.000 1.031 600 V CA -0.594 61.710 62.300 0.006 0.000 0.881 600 V CB 0.879 32.635 31.823 -0.111 0.000 0.982 600 V HN 0.617 nan 8.190 nan 0.000 0.451 601 L N 4.274 125.518 121.223 0.034 0.000 2.334 601 L HA 0.332 4.672 4.340 0.000 0.000 0.277 601 L C 1.090 177.987 176.870 0.045 0.000 1.075 601 L CA -0.442 54.430 54.840 0.052 0.000 0.804 601 L CB 0.706 42.797 42.059 0.052 0.000 1.174 601 L HN 0.716 nan 8.230 nan 0.000 0.438 602 Y N 2.301 122.566 120.300 -0.058 0.000 2.102 602 Y HA -0.362 4.188 4.550 0.000 0.000 0.280 602 Y C 2.583 178.408 175.900 -0.126 0.000 1.178 602 Y CA 2.294 60.320 58.100 -0.123 0.000 1.146 602 Y CB 0.076 38.412 38.460 -0.207 0.000 0.968 602 Y HN 0.770 nan 8.280 nan 0.000 0.504 603 S N -1.235 114.469 115.700 0.006 0.000 2.515 603 S HA -0.103 4.367 4.470 0.000 0.000 0.231 603 S C 1.269 175.818 174.600 -0.085 0.000 0.987 603 S CA 1.071 59.236 58.200 -0.058 0.000 0.936 603 S CB -0.215 63.011 63.200 0.044 0.000 0.766 603 S HN 0.477 nan 8.310 nan 0.000 0.528 604 D N 1.307 121.673 120.400 -0.057 0.000 2.349 604 D HA 0.256 4.896 4.640 0.000 0.000 0.215 604 D C 0.271 176.548 176.300 -0.038 0.000 1.016 604 D CA 0.080 54.062 54.000 -0.031 0.000 0.870 604 D CB -0.098 40.709 40.800 0.013 0.000 0.917 604 D HN 0.475 nan 8.370 nan 0.000 0.524 605 I N 2.729 123.241 120.570 -0.098 0.000 2.517 605 I HA 0.079 4.250 4.170 0.000 0.000 0.285 605 I C -1.948 174.112 176.117 -0.094 0.000 1.106 605 I CA -1.650 59.610 61.300 -0.066 0.000 1.402 605 I CB 0.439 38.343 38.000 -0.161 0.000 1.399 605 I HN -0.309 nan 8.210 nan 0.000 0.535 606 P HA -0.009 nan 4.420 nan 0.000 0.267 606 P C 0.492 177.748 177.300 -0.074 0.000 1.200 606 P CA -0.042 63.020 63.100 -0.063 0.000 0.772 606 P CB 0.813 32.481 31.700 -0.054 0.000 0.855 607 A N 3.044 125.821 122.820 -0.071 0.000 1.892 607 A HA -0.247 4.073 4.320 0.000 0.000 0.218 607 A C 1.741 179.294 177.584 -0.053 0.000 1.188 607 A CA 2.041 54.037 52.037 -0.068 0.000 0.631 607 A CB -1.154 17.818 19.000 -0.048 0.000 0.822 607 A HN 0.552 nan 8.150 nan 0.000 0.447 608 D N -1.022 119.354 120.400 -0.040 0.000 2.183 608 D HA -0.066 4.574 4.640 0.000 0.000 0.203 608 D C 1.911 178.194 176.300 -0.028 0.000 0.969 608 D CA 1.658 55.640 54.000 -0.029 0.000 0.842 608 D CB -0.459 40.326 40.800 -0.024 0.000 0.957 608 D HN 0.438 nan 8.370 nan 0.000 0.484 609 T N 1.502 116.037 114.554 -0.031 0.000 2.777 609 T HA -0.110 4.240 4.350 0.000 0.000 0.266 609 T C 1.961 176.640 174.700 -0.035 0.000 1.040 609 T CA 0.334 62.423 62.100 -0.018 0.000 1.141 609 T CB -0.193 68.683 68.868 0.012 0.000 0.868 609 T HN 0.038 nan 8.240 nan 0.000 0.444 610 L N 1.490 122.673 121.223 -0.066 0.000 2.083 610 L HA 0.005 4.345 4.340 0.000 0.000 0.209 610 L C 2.400 179.241 176.870 -0.048 0.000 1.083 610 L CA 1.850 56.629 54.840 -0.102 0.000 0.752 610 L CB -0.602 41.342 42.059 -0.193 0.000 0.899 610 L HN 0.257 nan 8.230 nan 0.000 0.433 611 E N -0.474 119.706 120.200 -0.034 0.000 2.077 611 E HA -0.265 4.086 4.350 0.000 0.000 0.193 611 E C 2.112 178.710 176.600 -0.004 0.000 0.989 611 E CA 1.362 57.756 56.400 -0.009 0.000 0.800 611 E CB -0.022 29.674 29.700 -0.008 0.000 0.746 611 E HN 0.535 nan 8.360 nan 0.000 0.452 612 K N 0.159 120.552 120.400 -0.012 0.000 2.097 612 K HA -0.116 4.204 4.320 0.000 0.000 0.206 612 K C 2.152 178.741 176.600 -0.019 0.000 1.049 612 K CA 1.037 57.317 56.287 -0.011 0.000 0.933 612 K CB 0.012 32.503 32.500 -0.015 0.000 0.717 612 K HN 0.224 nan 8.250 nan 0.000 0.442 613 I N 1.537 122.087 120.570 -0.033 0.000 2.233 613 I HA -0.191 3.979 4.170 0.000 0.000 0.243 613 I C 1.997 178.124 176.117 0.016 0.000 1.093 613 I CA 1.549 62.823 61.300 -0.043 0.000 1.380 613 I CB -0.918 37.044 38.000 -0.063 0.000 1.067 613 I HN 0.236 nan 8.210 nan 0.000 0.413 614 E N 0.678 120.902 120.200 0.041 0.000 2.153 614 E HA -0.222 4.128 4.350 0.000 0.000 0.194 614 E C 1.630 178.253 176.600 0.039 0.000 0.988 614 E CA 1.000 57.442 56.400 0.069 0.000 0.811 614 E CB -0.016 29.743 29.700 0.098 0.000 0.746 614 E HN 0.427 nan 8.360 nan 0.000 0.466 615 D N 0.117 120.534 120.400 0.028 0.000 2.144 615 D HA -0.124 4.517 4.640 0.000 0.000 0.199 615 D C 1.975 178.297 176.300 0.037 0.000 0.984 615 D CA 0.741 54.757 54.000 0.027 0.000 0.834 615 D CB -0.038 40.775 40.800 0.022 0.000 0.955 615 D HN 0.023 nan 8.370 nan 0.000 0.465 616 V N 0.209 120.150 119.914 0.044 0.000 2.302 616 V HA -0.156 3.965 4.120 0.000 0.000 0.243 616 V C 2.625 178.769 176.094 0.084 0.000 1.036 616 V CA 0.840 63.179 62.300 0.065 0.000 1.020 616 V CB -0.400 31.466 31.823 0.071 0.000 0.657 616 V HN 0.032 nan 8.190 nan 0.000 0.453 617 V N 0.119 120.089 119.914 0.093 0.000 2.332 617 V HA -0.220 3.900 4.120 0.000 0.000 0.248 617 V C 1.959 178.126 176.094 0.122 0.000 1.055 617 V CA 1.880 64.266 62.300 0.143 0.000 1.038 617 V CB -0.521 31.421 31.823 0.199 0.000 0.651 617 V HN 0.462 nan 8.190 nan 0.000 0.450 618 L N 0.139 121.397 121.223 0.058 0.000 2.628 618 L HA 0.276 4.616 4.340 0.000 0.000 0.229 618 L C 0.908 177.797 176.870 0.032 0.000 1.137 618 L CA 0.028 54.879 54.840 0.018 0.000 0.909 618 L CB -0.600 41.415 42.059 -0.074 0.000 1.137 618 L HN 0.473 nan 8.230 nan 0.000 0.470 619 N N 1.781 120.509 118.700 0.047 0.000 2.705 619 N HA -0.220 4.520 4.740 0.000 0.000 0.255 619 N C 0.843 176.369 175.510 0.026 0.000 1.008 619 N CA 0.493 53.567 53.050 0.039 0.000 0.742 619 N CB -0.381 38.132 38.487 0.044 0.000 0.906 619 N HN 0.342 nan 8.380 nan 0.000 0.541 620 R N -0.133 120.381 120.500 0.022 0.000 2.254 620 R HA 0.105 4.445 4.340 0.000 0.000 0.195 620 R C 0.425 176.735 176.300 0.016 0.000 0.957 620 R CA 0.731 56.841 56.100 0.017 0.000 1.024 620 R CB 0.310 30.619 30.300 0.015 0.000 0.952 620 R HN 0.544 nan 8.270 nan 0.000 0.484 621 R N -0.471 120.039 120.500 0.017 0.000 2.629 621 R HA 0.281 4.621 4.340 0.000 0.000 0.266 621 R C -2.636 173.672 176.300 0.013 0.000 1.051 621 R CA -1.577 54.531 56.100 0.014 0.000 0.895 621 R CB 1.181 31.489 30.300 0.013 0.000 1.246 621 R HN -0.269 nan 8.270 nan 0.000 0.459 622 P HA -0.123 nan 4.420 nan 0.000 0.223 622 P C 0.018 177.323 177.300 0.007 0.000 1.151 622 P CA 1.143 64.245 63.100 0.004 0.000 0.787 622 P CB 0.083 31.782 31.700 -0.001 0.000 0.788 623 D N -0.727 119.680 120.400 0.011 0.000 2.325 623 D HA 0.157 4.797 4.640 0.000 0.000 0.225 623 D C 1.538 177.854 176.300 0.027 0.000 1.096 623 D CA -0.069 53.941 54.000 0.016 0.000 0.844 623 D CB -0.495 40.312 40.800 0.013 0.000 0.925 623 D HN 0.033 nan 8.370 nan 0.000 0.513 624 A N 1.321 124.159 122.820 0.030 0.000 1.892 624 A HA -0.062 4.258 4.320 0.000 0.000 0.218 624 A C 2.414 180.037 177.584 0.065 0.000 1.188 624 A CA 2.303 54.364 52.037 0.041 0.000 0.631 624 A CB -0.901 18.123 19.000 0.041 0.000 0.822 624 A HN 0.374 nan 8.150 nan 0.000 0.447 625 A N -0.596 122.269 122.820 0.076 0.000 1.877 625 A HA -0.191 4.129 4.320 0.000 0.000 0.216 625 A C 2.063 179.716 177.584 0.116 0.000 1.186 625 A CA 1.847 53.956 52.037 0.121 0.000 0.620 625 A CB -0.615 18.441 19.000 0.095 0.000 0.822 625 A HN 0.692 nan 8.150 nan 0.000 0.443 626 E N -0.213 120.027 120.200 0.066 0.000 2.085 626 E HA -0.256 4.095 4.350 0.000 0.000 0.194 626 E C 2.233 178.870 176.600 0.062 0.000 0.994 626 E CA 1.413 57.844 56.400 0.052 0.000 0.801 626 E CB -0.109 29.608 29.700 0.029 0.000 0.743 626 E HN 0.616 nan 8.360 nan 0.000 0.453 627 R N -0.121 120.412 120.500 0.055 0.000 2.092 627 R HA -0.123 4.217 4.340 0.000 0.000 0.231 627 R C 2.488 178.823 176.300 0.059 0.000 1.119 627 R CA 1.072 57.200 56.100 0.046 0.000 0.970 627 R CB -0.293 30.025 30.300 0.031 0.000 0.864 627 R HN 0.207 nan 8.270 nan 0.000 0.440 628 L N 0.789 122.063 121.223 0.085 0.000 2.156 628 L HA -0.027 4.314 4.340 0.000 0.000 0.208 628 L C 1.841 178.824 176.870 0.190 0.000 1.095 628 L CA 1.491 56.379 54.840 0.080 0.000 0.770 628 L CB -0.102 41.979 42.059 0.036 0.000 0.914 628 L HN 0.113 nan 8.230 nan 0.000 0.439 629 I N -0.667 120.061 120.570 0.262 0.000 2.315 629 I HA -0.254 3.916 4.170 0.000 0.000 0.248 629 I C 2.311 178.513 176.117 0.142 0.000 1.117 629 I CA 1.090 62.547 61.300 0.261 0.000 1.404 629 I CB -0.268 37.807 38.000 0.125 0.000 1.071 629 I HN 0.325 nan 8.210 nan 0.000 0.419 630 E N 0.442 120.697 120.200 0.092 0.000 2.085 630 E HA -0.272 4.078 4.350 0.000 0.000 0.194 630 E C 2.115 178.746 176.600 0.052 0.000 0.994 630 E CA 1.278 57.712 56.400 0.057 0.000 0.801 630 E CB -0.177 29.546 29.700 0.038 0.000 0.743 630 E HN 0.309 nan 8.360 nan 0.000 0.453 631 L N 0.994 122.249 121.223 0.053 0.000 2.027 631 L HA -0.097 4.243 4.340 0.000 0.000 0.206 631 L C 2.231 179.130 176.870 0.048 0.000 1.074 631 L CA 2.071 56.931 54.840 0.034 0.000 0.745 631 L CB -0.703 41.365 42.059 0.015 0.000 0.898 631 L HN 0.013 nan 8.230 nan 0.000 0.433 632 A N -0.678 122.198 122.820 0.093 0.000 1.908 632 A HA -0.256 4.064 4.320 0.000 0.000 0.218 632 A C 2.192 179.831 177.584 0.091 0.000 1.181 632 A CA 2.018 54.131 52.037 0.126 0.000 0.627 632 A CB -0.712 18.466 19.000 0.295 0.000 0.818 632 A HN 0.642 nan 8.150 nan 0.000 0.445 633 E N -0.490 119.757 120.200 0.078 0.000 2.106 633 E HA -0.069 4.281 4.350 0.000 0.000 0.192 633 E C 2.299 178.916 176.600 0.028 0.000 0.984 633 E CA 0.817 57.245 56.400 0.046 0.000 0.806 633 E CB -0.264 29.457 29.700 0.036 0.000 0.750 633 E HN 0.632 nan 8.360 nan 0.000 0.458 634 A N 1.042 123.877 122.820 0.024 0.000 1.933 634 A HA -0.139 4.181 4.320 0.000 0.000 0.218 634 A C 2.118 179.703 177.584 0.001 0.000 1.175 634 A CA 0.980 53.023 52.037 0.008 0.000 0.628 634 A CB -0.496 18.506 19.000 0.003 0.000 0.814 634 A HN 0.143 nan 8.150 nan 0.000 0.444 635 L N -0.826 120.401 121.223 0.006 0.000 2.291 635 L HA -0.001 4.339 4.340 0.000 0.000 0.214 635 L C 1.968 178.840 176.870 0.004 0.000 1.120 635 L CA 0.791 55.628 54.840 -0.004 0.000 0.799 635 L CB -0.793 41.265 42.059 -0.001 0.000 0.925 635 L HN 0.475 nan 8.230 nan 0.000 0.446 636 K N 0.000 120.410 120.400 0.016 0.000 2.780 636 K HA 0.000 4.320 4.320 0.000 0.000 0.191 636 K CA 0.000 56.297 56.287 0.017 0.000 0.838 636 K CB 0.000 32.514 32.500 0.024 0.000 1.064 636 K HN 0.000 nan 8.250 nan 0.000 0.543