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 2w01_1_F DATA FIRST_RESID 435 DATA SEQUENCE MGGDRRPITI LTSDLRGFTS TSEGLNPEEV VKVLNIYFGK MADVITHHGG DATA SEQUENCE TIDEFMGDGI LVLFGAPTSQ QDDALRAVAC GVEMQLALRE VNQQVTGLGL DATA SEQUENCE QPLEMGIGIN TGEVVVGNIG SEKRTKYGVV GAQVNLTYRI ESYTTGGQIF DATA SEQUENCE ISSTTLEAAG DRVHVNGNRT VQPKGVKDPV VIWDVAGVGE PYNLSLA 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 435 M HA 0.000 nan 4.480 nan 0.000 0.227 435 M C 0.000 176.325 176.300 0.042 0.000 1.140 435 M CA 0.000 55.355 55.300 0.091 0.000 0.988 435 M CB 0.000 32.625 32.600 0.042 0.000 1.302 436 G N 0.161 108.971 108.800 0.018 0.000 3.434 436 G HA2 0.520 4.480 3.960 0.000 0.000 0.258 436 G HA3 0.520 4.480 3.960 0.000 0.000 0.258 436 G C 0.235 175.124 174.900 -0.018 0.000 1.128 436 G CA 0.393 45.492 45.100 -0.002 0.000 0.792 436 G HN 1.083 nan 8.290 nan 0.000 0.539 437 G N -0.152 108.632 108.800 -0.026 0.000 2.677 437 G HA2 0.352 4.312 3.960 0.000 0.000 0.321 437 G HA3 0.352 4.312 3.960 0.000 0.000 0.321 437 G C -2.002 172.885 174.900 -0.022 0.000 1.449 437 G CA -0.512 44.567 45.100 -0.035 0.000 1.064 437 G HN 0.367 nan 8.290 nan 0.000 0.627 438 D N 0.163 120.545 120.400 -0.030 0.000 2.937 438 D HA 0.528 5.168 4.640 0.000 0.000 0.215 438 D C -0.161 176.130 176.300 -0.015 0.000 1.274 438 D CA -0.652 53.342 54.000 -0.012 0.000 0.869 438 D CB 1.558 42.362 40.800 0.008 0.000 1.675 438 D HN 0.539 nan 8.370 nan 0.000 0.538 439 R N 2.934 123.430 120.500 -0.007 0.000 2.294 439 R HA 0.741 5.081 4.340 0.000 0.000 0.319 439 R C -0.420 175.883 176.300 0.005 0.000 0.984 439 R CA -0.496 55.602 56.100 -0.004 0.000 0.861 439 R CB 0.629 30.927 30.300 -0.003 0.000 1.104 439 R HN 0.680 nan 8.270 nan 0.000 0.451 440 R N 2.804 123.309 120.500 0.009 0.000 2.733 440 R HA 0.545 4.885 4.340 0.000 0.000 0.272 440 R C -3.111 173.200 176.300 0.019 0.000 1.029 440 R CA -2.026 54.084 56.100 0.016 0.000 0.888 440 R CB 1.482 31.797 30.300 0.024 0.000 1.251 440 R HN 0.346 nan 8.270 nan 0.000 0.464 441 P HA 0.385 nan 4.420 nan 0.000 0.284 441 P C -0.802 176.518 177.300 0.033 0.000 1.253 441 P CA -0.500 62.614 63.100 0.023 0.000 0.800 441 P CB 0.872 32.584 31.700 0.019 0.000 0.961 442 I N -2.080 118.512 120.570 0.037 0.000 3.004 442 I HA 0.569 4.739 4.170 0.000 0.000 0.305 442 I C -1.157 174.995 176.117 0.059 0.000 1.312 442 I CA -0.741 60.593 61.300 0.057 0.000 0.992 442 I CB 2.353 40.390 38.000 0.062 0.000 1.282 442 I HN -0.003 nan 8.210 nan 0.000 0.449 443 T N 5.051 119.662 114.554 0.095 0.000 2.767 443 T HA 0.619 4.969 4.350 0.000 0.000 0.288 443 T C -0.190 174.596 174.700 0.143 0.000 0.963 443 T CA -0.038 62.115 62.100 0.089 0.000 1.019 443 T CB 0.682 69.574 68.868 0.040 0.000 0.923 443 T HN 0.367 nan 8.240 nan 0.000 0.468 444 I N 3.464 124.078 120.570 0.072 0.000 2.377 444 I HA 0.473 4.643 4.170 0.000 0.000 0.293 444 I C -0.465 175.670 176.117 0.031 0.000 0.987 444 I CA -0.747 60.579 61.300 0.044 0.000 1.185 444 I CB 1.582 39.566 38.000 -0.027 0.000 1.341 444 I HN 0.373 nan 8.210 nan 0.000 0.455 445 L N 5.841 127.098 121.223 0.057 0.000 2.341 445 L HA 0.622 4.962 4.340 0.000 0.000 0.278 445 L C -0.623 176.212 176.870 -0.059 0.000 1.005 445 L CA 0.010 54.868 54.840 0.030 0.000 0.818 445 L CB 1.811 43.963 42.059 0.154 0.000 1.259 445 L HN 0.531 nan 8.230 nan 0.000 0.418 446 T N 2.678 117.171 114.554 -0.102 0.000 2.881 446 T HA 0.544 4.894 4.350 0.000 0.000 0.290 446 T C -0.864 173.826 174.700 -0.016 0.000 1.000 446 T CA -0.295 61.731 62.100 -0.124 0.000 0.978 446 T CB 1.325 69.951 68.868 -0.404 0.000 0.997 446 T HN 0.653 nan 8.240 nan 0.000 0.443 447 S N 3.164 118.904 115.700 0.068 0.000 2.593 447 S HA 0.680 5.150 4.470 0.000 0.000 0.297 447 S C -0.937 173.765 174.600 0.170 0.000 1.112 447 S CA -0.788 57.496 58.200 0.140 0.000 1.043 447 S CB 1.570 64.921 63.200 0.251 0.000 1.054 447 S HN 0.851 nan 8.310 nan 0.000 0.516 448 D N 0.605 121.085 120.400 0.133 0.000 2.934 448 D HA 0.345 4.985 4.640 0.000 0.000 0.230 448 D C -1.291 175.025 176.300 0.027 0.000 1.204 448 D CA -0.491 53.572 54.000 0.105 0.000 0.873 448 D CB 0.917 41.771 40.800 0.090 0.000 1.645 448 D HN 0.337 nan 8.370 nan 0.000 0.502 449 L N 4.253 125.463 121.223 -0.022 0.000 2.328 449 L HA 0.383 4.723 4.340 0.000 0.000 0.280 449 L C 0.604 177.482 176.870 0.014 0.000 1.111 449 L CA -0.726 54.049 54.840 -0.108 0.000 0.909 449 L CB 0.301 42.180 42.059 -0.300 0.000 1.277 449 L HN 0.294 nan 8.230 nan 0.000 0.433 450 R N 3.420 123.924 120.500 0.006 0.000 2.770 450 R HA -0.030 4.310 4.340 0.000 0.000 0.361 450 R C 1.148 177.476 176.300 0.046 0.000 0.860 450 R CA 0.723 56.839 56.100 0.026 0.000 1.071 450 R CB -0.473 29.831 30.300 0.008 0.000 0.907 450 R HN 0.957 nan 8.270 nan 0.000 0.403 451 G N 2.577 111.412 108.800 0.059 0.000 2.160 451 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 451 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 451 G C 0.341 175.283 174.900 0.069 0.000 1.008 451 G CA 0.270 45.400 45.100 0.050 0.000 0.724 451 G HN 0.675 nan 8.290 nan 0.000 0.514 452 F N 1.100 121.019 119.950 -0.051 0.000 2.325 452 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 452 F C 2.425 178.196 175.800 -0.048 0.000 1.090 452 F CA 2.113 60.073 58.000 -0.067 0.000 1.392 452 F CB -0.104 38.829 39.000 -0.112 0.000 1.053 452 F HN 0.134 nan 8.300 nan 0.000 0.521 453 T N 0.018 114.566 114.554 -0.009 0.000 2.665 453 T HA -0.246 4.104 4.350 0.000 0.000 0.268 453 T C 2.213 176.828 174.700 -0.142 0.000 1.035 453 T CA 2.192 64.251 62.100 -0.068 0.000 1.151 453 T CB -0.604 68.273 68.868 0.016 0.000 0.862 453 T HN 0.484 nan 8.240 nan 0.000 0.438 454 S N 1.196 116.834 115.700 -0.103 0.000 2.362 454 S HA -0.099 4.371 4.470 0.000 0.000 0.221 454 S C 2.252 176.761 174.600 -0.152 0.000 1.032 454 S CA 1.342 59.482 58.200 -0.101 0.000 0.973 454 S CB -1.162 62.006 63.200 -0.053 0.000 0.849 454 S HN 0.481 nan 8.310 nan 0.000 0.465 455 T N 3.369 117.815 114.554 -0.180 0.000 2.721 455 T HA -0.182 4.168 4.350 0.000 0.000 0.268 455 T C 2.287 176.789 174.700 -0.330 0.000 1.038 455 T CA 1.914 63.884 62.100 -0.217 0.000 1.145 455 T CB -0.897 67.858 68.868 -0.188 0.000 0.858 455 T HN 0.764 nan 8.240 nan 0.000 0.459 456 S N 1.635 117.018 115.700 -0.529 0.000 2.382 456 S HA -0.122 4.348 4.470 0.000 0.000 0.228 456 S C 1.903 176.347 174.600 -0.259 0.000 1.027 456 S CA 0.920 58.803 58.200 -0.530 0.000 0.991 456 S CB -0.447 62.371 63.200 -0.636 0.000 0.823 456 S HN 0.511 nan 8.310 nan 0.000 0.469 457 E N 1.311 121.393 120.200 -0.197 0.000 2.171 457 E HA -0.107 4.243 4.350 0.000 0.000 0.197 457 E C 1.714 178.258 176.600 -0.092 0.000 0.997 457 E CA 1.110 57.439 56.400 -0.119 0.000 0.810 457 E CB -0.478 29.166 29.700 -0.093 0.000 0.738 457 E HN 0.755 nan 8.360 nan 0.000 0.467 458 G N 0.079 108.821 108.800 -0.097 0.000 3.337 458 G HA2 0.240 4.200 3.960 0.000 0.000 0.246 458 G HA3 0.240 4.200 3.960 0.000 0.000 0.246 458 G C 0.286 175.145 174.900 -0.067 0.000 1.131 458 G CA -0.272 44.786 45.100 -0.069 0.000 0.773 458 G HN -0.054 nan 8.290 nan 0.000 0.544 459 L N 1.111 122.283 121.223 -0.085 0.000 2.334 459 L HA 0.337 4.677 4.340 0.000 0.000 0.276 459 L C -0.257 176.582 176.870 -0.053 0.000 1.014 459 L CA -1.254 53.544 54.840 -0.070 0.000 0.815 459 L CB 1.881 43.883 42.059 -0.095 0.000 1.268 459 L HN 0.233 nan 8.230 nan 0.000 0.428 460 N N 2.658 121.338 118.700 -0.032 0.000 2.492 460 N HA 0.125 4.865 4.740 0.000 0.000 0.260 460 N C -1.941 173.560 175.510 -0.017 0.000 1.215 460 N CA -0.901 52.135 53.050 -0.022 0.000 0.923 460 N CB 0.498 38.977 38.487 -0.014 0.000 1.092 460 N HN 0.274 nan 8.380 nan 0.000 0.448 461 P HA -0.274 nan 4.420 nan 0.000 0.216 461 P C 0.861 178.163 177.300 0.003 0.000 1.167 461 P CA 1.610 64.707 63.100 -0.005 0.000 0.933 461 P CB 0.134 31.832 31.700 -0.004 0.000 0.793 462 E N -0.607 119.594 120.200 0.002 0.000 2.265 462 E HA -0.169 4.181 4.350 0.000 0.000 0.196 462 E C 1.808 178.412 176.600 0.007 0.000 0.996 462 E CA 1.050 57.453 56.400 0.005 0.000 0.832 462 E CB -0.276 29.425 29.700 0.002 0.000 0.756 462 E HN 0.447 nan 8.360 nan 0.000 0.491 463 E N -0.974 119.232 120.200 0.009 0.000 2.431 463 E HA 0.016 4.366 4.350 0.000 0.000 0.200 463 E C 1.909 178.531 176.600 0.037 0.000 0.995 463 E CA 0.229 56.638 56.400 0.015 0.000 0.915 463 E CB 0.443 30.149 29.700 0.010 0.000 0.930 463 E HN 0.117 nan 8.360 nan 0.000 0.496 464 V N 2.537 122.477 119.914 0.043 0.000 2.295 464 V HA -0.239 3.881 4.120 0.000 0.000 0.246 464 V C 2.766 178.925 176.094 0.108 0.000 1.049 464 V CA 1.936 64.298 62.300 0.104 0.000 1.024 464 V CB -0.693 31.157 31.823 0.045 0.000 0.648 464 V HN 0.269 nan 8.190 nan 0.000 0.447 465 V N -1.335 118.605 119.914 0.045 0.000 2.407 465 V HA -0.246 3.874 4.120 0.000 0.000 0.248 465 V C 2.380 178.457 176.094 -0.029 0.000 1.055 465 V CA 2.247 64.552 62.300 0.007 0.000 1.049 465 V CB -0.829 30.999 31.823 0.009 0.000 0.662 465 V HN 0.393 nan 8.190 nan 0.000 0.455 466 K N 0.652 121.044 120.400 -0.012 0.000 1.985 466 K HA -0.029 4.291 4.320 0.000 0.000 0.210 466 K C 2.076 178.646 176.600 -0.050 0.000 1.047 466 K CA 2.013 58.286 56.287 -0.025 0.000 0.932 466 K CB -0.951 31.544 32.500 -0.008 0.000 0.716 466 K HN 0.425 nan 8.250 nan 0.000 0.439 467 V N 0.960 120.854 119.914 -0.034 0.000 2.282 467 V HA -0.278 3.842 4.120 0.000 0.000 0.249 467 V C 2.169 178.134 176.094 -0.215 0.000 1.057 467 V CA 1.578 63.827 62.300 -0.084 0.000 1.032 467 V CB -0.517 31.302 31.823 -0.007 0.000 0.645 467 V HN 0.243 nan 8.190 nan 0.000 0.447 468 L N 0.575 121.636 121.223 -0.270 0.000 2.042 468 L HA -0.141 4.199 4.340 0.000 0.000 0.210 468 L C 2.170 178.744 176.870 -0.492 0.000 1.076 468 L CA 1.888 56.423 54.840 -0.508 0.000 0.749 468 L CB -1.506 40.303 42.059 -0.417 0.000 0.893 468 L HN 0.433 nan 8.230 nan 0.000 0.432 469 N N -0.832 117.726 118.700 -0.237 0.000 2.376 469 N HA -0.006 4.734 4.740 0.000 0.000 0.177 469 N C 1.937 177.400 175.510 -0.079 0.000 1.024 469 N CA 0.708 53.675 53.050 -0.137 0.000 0.893 469 N CB -0.022 38.419 38.487 -0.076 0.000 0.980 469 N HN 0.312 nan 8.380 nan 0.000 0.439 470 I N 0.230 120.760 120.570 -0.066 0.000 2.127 470 I HA -0.330 3.840 4.170 0.000 0.000 0.241 470 I C 2.227 178.337 176.117 -0.012 0.000 1.075 470 I CA 1.221 62.504 61.300 -0.029 0.000 1.334 470 I CB -0.381 37.608 38.000 -0.019 0.000 1.040 470 I HN 0.037 nan 8.210 nan 0.000 0.405 471 Y N 1.522 121.707 120.300 -0.192 0.000 2.053 471 Y HA -0.323 4.227 4.550 0.000 0.000 0.277 471 Y C 2.325 178.220 175.900 -0.008 0.000 1.159 471 Y CA 1.635 59.625 58.100 -0.185 0.000 1.125 471 Y CB -0.638 37.581 38.460 -0.403 0.000 0.969 471 Y HN -0.006 nan 8.280 nan 0.000 0.492 472 F N 0.159 119.964 119.950 -0.241 0.000 2.186 472 F HA 0.021 4.548 4.527 0.000 0.000 0.299 472 F C 2.665 178.335 175.800 -0.216 0.000 1.090 472 F CA 0.903 58.698 58.000 -0.341 0.000 1.307 472 F CB -1.519 37.213 39.000 -0.446 0.000 1.019 472 F HN 0.163 nan 8.300 nan 0.000 0.489 473 G N 0.734 109.550 108.800 0.025 0.000 2.459 473 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 473 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 473 G C 1.669 176.574 174.900 0.009 0.000 1.183 473 G CA 1.250 46.357 45.100 0.012 0.000 0.776 473 G HN 0.458 nan 8.290 nan 0.000 0.552 474 K N -0.410 119.985 120.400 -0.009 0.000 2.097 474 K HA 0.108 4.428 4.320 0.000 0.000 0.205 474 K C 2.388 178.980 176.600 -0.014 0.000 1.050 474 K CA 1.358 57.641 56.287 -0.006 0.000 0.938 474 K CB -0.303 32.196 32.500 -0.003 0.000 0.718 474 K HN 0.141 nan 8.250 nan 0.000 0.442 475 M N 1.356 120.909 119.600 -0.078 0.000 2.080 475 M HA -0.094 4.386 4.480 0.000 0.000 0.260 475 M C 2.545 178.846 176.300 0.001 0.000 1.068 475 M CA 2.041 57.283 55.300 -0.096 0.000 1.109 475 M CB -1.240 31.175 32.600 -0.308 0.000 1.342 475 M HN 0.451 nan 8.290 nan 0.000 0.405 476 A N 0.346 123.193 122.820 0.046 0.000 1.883 476 A HA -0.216 4.104 4.320 0.000 0.000 0.217 476 A C 1.914 179.542 177.584 0.073 0.000 1.186 476 A CA 2.197 54.284 52.037 0.083 0.000 0.624 476 A CB -0.913 18.172 19.000 0.142 0.000 0.822 476 A HN 0.402 nan 8.150 nan 0.000 0.444 477 D N -0.637 119.800 120.400 0.063 0.000 2.133 477 D HA -0.155 4.485 4.640 0.000 0.000 0.195 477 D C 2.085 178.456 176.300 0.118 0.000 0.997 477 D CA 1.840 55.880 54.000 0.066 0.000 0.840 477 D CB -0.398 40.421 40.800 0.031 0.000 0.947 477 D HN 0.420 nan 8.370 nan 0.000 0.452 478 V N -0.600 119.392 119.914 0.131 0.000 2.719 478 V HA -0.082 4.038 4.120 0.000 0.000 0.252 478 V C 2.070 178.366 176.094 0.337 0.000 1.065 478 V CA 0.834 63.283 62.300 0.249 0.000 1.086 478 V CB -0.351 31.584 31.823 0.186 0.000 0.700 478 V HN 0.111 nan 8.190 nan 0.000 0.467 479 I N 0.930 121.617 120.570 0.195 0.000 2.193 479 I HA -0.161 4.009 4.170 0.000 0.000 0.240 479 I C 2.729 178.938 176.117 0.154 0.000 1.084 479 I CA 2.059 63.459 61.300 0.166 0.000 1.365 479 I CB -0.761 37.264 38.000 0.041 0.000 1.064 479 I HN 0.277 nan 8.210 nan 0.000 0.410 480 T N -0.655 113.965 114.554 0.111 0.000 2.684 480 T HA -0.292 4.058 4.350 0.000 0.000 0.267 480 T C 1.916 176.695 174.700 0.132 0.000 1.036 480 T CA 1.642 63.791 62.100 0.081 0.000 1.148 480 T CB -0.595 68.312 68.868 0.065 0.000 0.863 480 T HN 0.451 nan 8.240 nan 0.000 0.436 481 H N 0.282 119.397 119.070 0.076 0.000 2.426 481 H HA -0.139 4.417 4.556 0.000 0.000 0.298 481 H C 1.530 176.839 175.328 -0.032 0.000 1.107 481 H CA 1.592 57.657 56.048 0.028 0.000 1.298 481 H CB -0.002 29.786 29.762 0.043 0.000 1.377 481 H HN 0.480 nan 8.280 nan 0.000 0.519 482 H N -1.340 117.739 119.070 0.015 0.000 2.539 482 H HA 0.176 4.732 4.556 0.000 0.000 0.269 482 H C 1.431 176.851 175.328 0.154 0.000 0.980 482 H CA 0.648 56.721 56.048 0.040 0.000 1.152 482 H CB 0.615 30.453 29.762 0.126 0.000 1.407 482 H HN 0.605 nan 8.280 nan 0.000 0.564 483 G N 0.041 108.930 108.800 0.148 0.000 2.143 483 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 483 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 483 G C 0.822 175.695 174.900 -0.045 0.000 0.981 483 G CA 0.033 45.179 45.100 0.078 0.000 0.665 483 G HN 0.730 nan 8.290 nan 0.000 0.528 484 G N -0.538 108.162 108.800 -0.167 0.000 2.544 484 G HA2 0.493 4.453 3.960 0.000 0.000 0.242 484 G HA3 0.493 4.453 3.960 0.000 0.000 0.242 484 G C 0.080 174.690 174.900 -0.483 0.000 1.247 484 G CA 0.761 45.378 45.100 -0.804 0.000 0.840 484 G HN 0.562 nan 8.290 nan 0.000 0.578 485 T N 2.317 116.549 114.554 -0.537 0.000 2.753 485 T HA 0.319 4.669 4.350 0.000 0.000 0.297 485 T C 0.661 175.172 174.700 -0.315 0.000 0.981 485 T CA -0.092 61.809 62.100 -0.330 0.000 0.956 485 T CB 0.510 69.225 68.868 -0.256 0.000 0.936 485 T HN 0.327 nan 8.240 nan 0.000 0.463 486 I N 3.344 123.742 120.570 -0.288 0.000 2.436 486 I HA 0.125 4.295 4.170 0.000 0.000 0.289 486 I C 1.148 177.074 176.117 -0.318 0.000 1.083 486 I CA -0.125 60.965 61.300 -0.349 0.000 1.372 486 I CB 0.725 38.450 38.000 -0.460 0.000 1.408 486 I HN 0.613 nan 8.210 nan 0.000 0.516 487 D N 4.834 125.069 120.400 -0.276 0.000 2.290 487 D HA -0.015 4.625 4.640 0.000 0.000 0.224 487 D C 0.447 176.628 176.300 -0.199 0.000 0.967 487 D CA 0.910 54.807 54.000 -0.172 0.000 0.893 487 D CB 0.587 41.328 40.800 -0.099 0.000 1.037 487 D HN 0.727 nan 8.370 nan 0.000 0.477 488 E N -1.113 118.936 120.200 -0.253 0.000 2.390 488 E HA 0.193 4.543 4.350 0.000 0.000 0.277 488 E C -1.394 174.985 176.600 -0.369 0.000 0.939 488 E CA -0.781 55.466 56.400 -0.256 0.000 0.769 488 E CB 0.791 30.448 29.700 -0.072 0.000 1.251 488 E HN -0.125 nan 8.360 nan 0.000 0.450 489 F N 1.906 121.750 119.950 -0.178 0.000 2.390 489 F HA 0.345 4.872 4.527 0.000 0.000 0.361 489 F C 0.641 176.396 175.800 -0.074 0.000 1.124 489 F CA -0.377 57.430 58.000 -0.322 0.000 1.149 489 F CB 0.892 39.593 39.000 -0.498 0.000 1.160 489 F HN 0.416 nan 8.300 nan 0.000 0.501 490 M N 1.365 121.087 119.600 0.203 0.000 2.012 490 M HA 0.353 4.833 4.480 0.000 0.000 0.248 490 M C 1.788 178.305 176.300 0.361 0.000 1.238 490 M CA 0.444 55.887 55.300 0.239 0.000 0.980 490 M CB 0.290 33.018 32.600 0.214 0.000 1.346 490 M HN 0.684 nan 8.290 nan 0.000 0.511 491 G N -0.099 108.872 108.800 0.285 0.000 2.484 491 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 491 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 491 G C 0.732 175.831 174.900 0.331 0.000 1.219 491 G CA 1.162 46.440 45.100 0.296 0.000 0.791 491 G HN 0.865 nan 8.290 nan 0.000 0.550 492 D N -0.384 120.182 120.400 0.276 0.000 2.349 492 D HA 0.383 5.023 4.640 0.000 0.000 0.224 492 D C 1.022 177.474 176.300 0.254 0.000 1.029 492 D CA 0.575 54.702 54.000 0.212 0.000 0.879 492 D CB 0.268 41.183 40.800 0.193 0.000 0.906 492 D HN 0.518 nan 8.370 nan 0.000 0.528 493 G N -0.772 108.295 108.800 0.445 0.000 2.548 493 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 493 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 493 G C -1.739 173.388 174.900 0.379 0.000 1.349 493 G CA -1.039 44.352 45.100 0.485 0.000 0.792 493 G HN 0.092 nan 8.290 nan 0.000 0.481 494 I N -0.115 120.604 120.570 0.247 0.000 2.608 494 I HA 0.542 4.712 4.170 0.000 0.000 0.295 494 I C -1.197 174.913 176.117 -0.012 0.000 1.049 494 I CA -0.951 60.368 61.300 0.033 0.000 1.063 494 I CB 2.163 40.151 38.000 -0.020 0.000 1.248 494 I HN 0.400 nan 8.210 nan 0.000 0.424 495 L N 6.821 127.984 121.223 -0.100 0.000 2.313 495 L HA 0.664 5.004 4.340 0.000 0.000 0.283 495 L C -0.961 175.815 176.870 -0.157 0.000 1.013 495 L CA -0.298 54.483 54.840 -0.098 0.000 0.816 495 L CB 1.598 43.639 42.059 -0.030 0.000 1.236 495 L HN 0.371 nan 8.230 nan 0.000 0.419 496 V N 6.015 125.853 119.914 -0.128 0.000 2.588 496 V HA 0.490 4.610 4.120 0.000 0.000 0.304 496 V C -0.316 175.678 176.094 -0.166 0.000 1.042 496 V CA -0.667 61.524 62.300 -0.181 0.000 0.877 496 V CB 1.621 33.372 31.823 -0.120 0.000 0.996 496 V HN 0.605 nan 8.190 nan 0.000 0.425 497 L N 4.543 125.599 121.223 -0.277 0.000 2.296 497 L HA 0.615 4.956 4.340 0.000 0.000 0.286 497 L C -1.106 175.520 176.870 -0.406 0.000 1.023 497 L CA -0.180 54.545 54.840 -0.192 0.000 0.812 497 L CB 1.101 43.113 42.059 -0.078 0.000 1.223 497 L HN 0.487 nan 8.230 nan 0.000 0.421 498 F N 2.071 122.006 119.950 -0.025 0.000 2.325 498 F HA 0.598 5.125 4.527 0.000 0.000 0.369 498 F C 0.988 176.783 175.800 -0.008 0.000 1.095 498 F CA -0.363 57.625 58.000 -0.020 0.000 1.082 498 F CB 1.621 40.603 39.000 -0.030 0.000 1.289 498 F HN 0.697 nan 8.300 nan 0.000 0.462 499 G N 1.705 110.566 108.800 0.102 0.000 2.370 499 G HA2 0.244 4.205 3.960 0.000 0.000 0.174 499 G HA3 0.244 4.205 3.960 0.000 0.000 0.174 499 G C -0.500 174.438 174.900 0.063 0.000 1.002 499 G CA -0.183 44.965 45.100 0.079 0.000 0.730 499 G HN 0.987 nan 8.290 nan 0.000 0.497 500 A N -0.004 122.847 122.820 0.052 0.000 2.427 500 A HA 0.847 5.167 4.320 0.000 0.000 0.298 500 A C -1.686 175.869 177.584 -0.048 0.000 1.036 500 A CA -0.879 51.224 52.037 0.111 0.000 0.701 500 A CB 1.629 20.798 19.000 0.282 0.000 1.250 500 A HN -0.087 nan 8.150 nan 0.000 0.412 501 P HA -0.047 nan 4.420 nan 0.000 0.218 501 P C 0.606 177.877 177.300 -0.049 0.000 1.148 501 P CA 1.854 64.827 63.100 -0.211 0.000 0.822 501 P CB 0.059 31.524 31.700 -0.393 0.000 0.784 502 T N -3.915 110.606 114.554 -0.055 0.000 2.824 502 T HA 0.547 4.897 4.350 0.000 0.000 0.282 502 T C -0.298 174.405 174.700 0.006 0.000 0.993 502 T CA -0.759 61.327 62.100 -0.022 0.000 0.967 502 T CB 1.656 70.501 68.868 -0.037 0.000 0.960 502 T HN -0.284 nan 8.240 nan 0.000 0.441 503 S N 1.700 117.412 115.700 0.020 0.000 2.541 503 S HA 0.576 5.046 4.470 0.000 0.000 0.283 503 S C -0.581 174.037 174.600 0.031 0.000 1.196 503 S CA -0.586 57.635 58.200 0.034 0.000 1.062 503 S CB 1.058 64.278 63.200 0.033 0.000 1.009 503 S HN 0.765 nan 8.310 nan 0.000 0.502 504 Q N 0.806 120.631 119.800 0.042 0.000 2.445 504 Q HA 0.343 4.683 4.340 0.000 0.000 0.281 504 Q C 0.807 176.824 176.000 0.029 0.000 1.101 504 Q CA -0.680 55.143 55.803 0.033 0.000 0.833 504 Q CB 1.339 30.101 28.738 0.039 0.000 1.416 504 Q HN 0.769 nan 8.270 nan 0.000 0.451 505 Q N 0.050 119.861 119.800 0.019 0.000 2.167 505 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 505 Q C 0.189 176.194 176.000 0.009 0.000 0.970 505 Q CA 1.762 57.572 55.803 0.011 0.000 0.855 505 Q CB -0.052 28.690 28.738 0.006 0.000 0.911 505 Q HN 0.632 nan 8.270 nan 0.000 0.438 506 D N 0.089 120.499 120.400 0.017 0.000 2.370 506 D HA -0.023 4.617 4.640 0.000 0.000 0.230 506 D C 0.113 176.413 176.300 -0.000 0.000 1.143 506 D CA -0.101 53.908 54.000 0.014 0.000 0.834 506 D CB 0.151 40.974 40.800 0.040 0.000 0.944 506 D HN 0.096 nan 8.370 nan 0.000 0.504 507 D N 1.238 121.644 120.400 0.010 0.000 2.117 507 D HA -0.105 4.535 4.640 0.000 0.000 0.197 507 D C 2.116 178.359 176.300 -0.094 0.000 0.987 507 D CA 1.786 55.801 54.000 0.024 0.000 0.829 507 D CB -0.140 40.706 40.800 0.078 0.000 0.961 507 D HN 0.383 nan 8.370 nan 0.000 0.460 508 A N 0.422 123.185 122.820 -0.094 0.000 1.898 508 A HA -0.082 4.238 4.320 0.000 0.000 0.216 508 A C 2.280 179.723 177.584 -0.235 0.000 1.181 508 A CA 0.736 52.682 52.037 -0.152 0.000 0.620 508 A CB -0.765 18.174 19.000 -0.101 0.000 0.819 508 A HN 0.262 nan 8.150 nan 0.000 0.442 509 L N -1.061 120.050 121.223 -0.187 0.000 2.046 509 L HA -0.171 4.170 4.340 0.000 0.000 0.208 509 L C 2.840 179.487 176.870 -0.371 0.000 1.077 509 L CA 1.401 56.108 54.840 -0.222 0.000 0.747 509 L CB -0.299 41.709 42.059 -0.085 0.000 0.896 509 L HN 0.381 nan 8.230 nan 0.000 0.432 510 R N -0.709 119.607 120.500 -0.308 0.000 2.105 510 R HA -0.185 4.155 4.340 0.000 0.000 0.239 510 R C 2.262 178.115 176.300 -0.746 0.000 1.135 510 R CA 1.408 57.305 56.100 -0.339 0.000 0.967 510 R CB -0.333 29.914 30.300 -0.088 0.000 0.861 510 R HN 0.468 nan 8.270 nan 0.000 0.442 511 A N 0.188 122.363 122.820 -1.076 0.000 1.873 511 A HA -0.101 4.219 4.320 0.000 0.000 0.215 511 A C 2.267 179.452 177.584 -0.665 0.000 1.186 511 A CA 1.366 52.594 52.037 -1.350 0.000 0.616 511 A CB -0.496 17.862 19.000 -1.070 0.000 0.823 511 A HN 0.132 nan 8.150 nan 0.000 0.442 512 V N 0.050 119.675 119.914 -0.481 0.000 2.343 512 V HA -0.241 3.879 4.120 0.000 0.000 0.247 512 V C 3.013 178.868 176.094 -0.398 0.000 1.051 512 V CA 1.921 64.014 62.300 -0.344 0.000 1.036 512 V CB -1.351 30.316 31.823 -0.259 0.000 0.654 512 V HN 0.602 nan 8.190 nan 0.000 0.451 513 A N -0.989 121.493 122.820 -0.564 0.000 1.930 513 A HA -0.274 4.046 4.320 0.000 0.000 0.217 513 A C 2.418 179.602 177.584 -0.666 0.000 1.175 513 A CA 1.951 53.598 52.037 -0.651 0.000 0.627 513 A CB -1.158 17.121 19.000 -1.202 0.000 0.815 513 A HN 0.603 nan 8.150 nan 0.000 0.443 514 C N -0.539 118.247 119.300 -0.858 0.000 2.429 514 C HA 0.021 4.481 4.460 0.000 0.000 0.277 514 C C 2.921 177.713 174.990 -0.330 0.000 1.262 514 C CA 1.189 59.753 59.018 -0.757 0.000 1.733 514 C CB -1.568 25.905 27.740 -0.445 0.000 2.010 514 C HN 0.608 nan 8.230 nan 0.000 0.483 515 G N 0.022 108.660 108.800 -0.271 0.000 2.453 515 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 515 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 515 G C 1.769 176.602 174.900 -0.112 0.000 1.201 515 G CA 1.298 46.312 45.100 -0.143 0.000 0.784 515 G HN 0.425 nan 8.290 nan 0.000 0.545 516 V N 0.715 120.545 119.914 -0.139 0.000 2.282 516 V HA -0.246 3.874 4.120 0.000 0.000 0.249 516 V C 2.669 178.731 176.094 -0.052 0.000 1.057 516 V CA 2.470 64.718 62.300 -0.087 0.000 1.032 516 V CB -0.432 31.331 31.823 -0.100 0.000 0.645 516 V HN 0.535 nan 8.190 nan 0.000 0.447 517 E N -0.823 119.333 120.200 -0.072 0.000 2.072 517 E HA -0.218 4.132 4.350 0.000 0.000 0.191 517 E C 2.304 178.909 176.600 0.007 0.000 0.985 517 E CA 1.361 57.758 56.400 -0.006 0.000 0.801 517 E CB -0.113 29.607 29.700 0.034 0.000 0.750 517 E HN 0.552 nan 8.360 nan 0.000 0.452 518 M N 0.339 119.929 119.600 -0.017 0.000 2.106 518 M HA -0.241 4.239 4.480 0.000 0.000 0.259 518 M C 2.340 178.663 176.300 0.039 0.000 1.068 518 M CA 1.541 56.850 55.300 0.015 0.000 1.100 518 M CB -0.118 32.489 32.600 0.011 0.000 1.351 518 M HN 0.070 nan 8.290 nan 0.000 0.404 519 Q N -0.029 119.785 119.800 0.024 0.000 2.119 519 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 519 Q C 2.076 178.093 176.000 0.029 0.000 0.972 519 Q CA 1.232 57.053 55.803 0.029 0.000 0.847 519 Q CB -0.190 28.554 28.738 0.009 0.000 0.903 519 Q HN 0.587 nan 8.270 nan 0.000 0.433 520 L N -0.153 121.085 121.223 0.026 0.000 2.156 520 L HA -0.068 4.272 4.340 0.000 0.000 0.208 520 L C 2.445 179.336 176.870 0.035 0.000 1.095 520 L CA 0.762 55.620 54.840 0.030 0.000 0.770 520 L CB -0.584 41.495 42.059 0.034 0.000 0.914 520 L HN 0.094 nan 8.230 nan 0.000 0.439 521 A N 0.129 122.972 122.820 0.040 0.000 1.930 521 A HA -0.199 4.121 4.320 0.000 0.000 0.217 521 A C 2.189 179.800 177.584 0.046 0.000 1.175 521 A CA 1.232 53.293 52.037 0.040 0.000 0.627 521 A CB -0.562 18.462 19.000 0.040 0.000 0.815 521 A HN 0.302 nan 8.150 nan 0.000 0.443 522 L N 0.009 121.268 121.223 0.060 0.000 2.187 522 L HA -0.131 4.209 4.340 0.000 0.000 0.213 522 L C 2.377 179.274 176.870 0.045 0.000 1.100 522 L CA 1.659 56.543 54.840 0.074 0.000 0.765 522 L CB -0.541 41.572 42.059 0.090 0.000 0.904 522 L HN 0.361 nan 8.230 nan 0.000 0.437 523 R N -0.493 120.027 120.500 0.034 0.000 2.105 523 R HA -0.169 4.171 4.340 0.000 0.000 0.239 523 R C 2.033 178.346 176.300 0.022 0.000 1.135 523 R CA 1.774 57.889 56.100 0.024 0.000 0.967 523 R CB -0.328 29.986 30.300 0.022 0.000 0.861 523 R HN 0.544 nan 8.270 nan 0.000 0.442 524 E N 0.025 120.240 120.200 0.024 0.000 2.152 524 E HA -0.116 4.234 4.350 0.000 0.000 0.192 524 E C 1.999 178.611 176.600 0.020 0.000 0.983 524 E CA 1.110 57.522 56.400 0.020 0.000 0.818 524 E CB 0.080 29.792 29.700 0.019 0.000 0.758 524 E HN 0.122 nan 8.360 nan 0.000 0.467 525 V N 1.850 121.782 119.914 0.029 0.000 2.307 525 V HA -0.255 3.865 4.120 0.000 0.000 0.245 525 V C 1.664 177.768 176.094 0.016 0.000 1.045 525 V CA 1.975 64.294 62.300 0.031 0.000 1.024 525 V CB -0.611 31.253 31.823 0.067 0.000 0.651 525 V HN 0.268 nan 8.190 nan 0.000 0.449 526 N N -0.428 118.281 118.700 0.015 0.000 2.453 526 N HA -0.198 4.542 4.740 0.000 0.000 0.183 526 N C 1.883 177.397 175.510 0.006 0.000 1.041 526 N CA 0.581 53.634 53.050 0.006 0.000 0.900 526 N CB -0.084 38.406 38.487 0.004 0.000 0.961 526 N HN 0.545 nan 8.380 nan 0.000 0.443 527 Q N 0.586 120.391 119.800 0.009 0.000 2.124 527 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 527 Q C 1.909 177.912 176.000 0.005 0.000 0.977 527 Q CA 1.205 57.013 55.803 0.007 0.000 0.850 527 Q CB 0.249 28.992 28.738 0.008 0.000 0.901 527 Q HN 0.380 nan 8.270 nan 0.000 0.429 528 Q N -0.680 119.123 119.800 0.005 0.000 2.020 528 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 528 Q C 2.286 178.287 176.000 0.002 0.000 0.974 528 Q CA 1.377 57.181 55.803 0.003 0.000 0.829 528 Q CB -0.230 28.509 28.738 0.002 0.000 0.894 528 Q HN 0.290 nan 8.270 nan 0.000 0.433 529 V N 1.449 121.363 119.914 -0.000 0.000 2.250 529 V HA -0.300 3.820 4.120 0.000 0.000 0.250 529 V C 2.588 178.685 176.094 0.005 0.000 1.060 529 V CA 2.510 64.811 62.300 0.001 0.000 1.030 529 V CB -1.554 30.265 31.823 -0.006 0.000 0.643 529 V HN 0.570 nan 8.190 nan 0.000 0.445 530 T N -1.938 112.619 114.554 0.005 0.000 3.072 530 T HA 0.045 4.395 4.350 0.000 0.000 0.266 530 T C 1.780 176.483 174.700 0.005 0.000 1.127 530 T CA 1.093 63.196 62.100 0.005 0.000 1.107 530 T CB -0.287 68.584 68.868 0.005 0.000 0.910 530 T HN 0.503 nan 8.240 nan 0.000 0.513 531 G N 2.177 110.979 108.800 0.004 0.000 2.505 531 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 531 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 531 G C 1.187 176.089 174.900 0.003 0.000 1.237 531 G CA 0.167 45.269 45.100 0.003 0.000 0.802 531 G HN 0.461 nan 8.290 nan 0.000 0.549 532 L N 1.776 123.001 121.223 0.003 0.000 2.834 532 L HA 0.112 4.452 4.340 0.000 0.000 0.252 532 L C 1.729 178.601 176.870 0.004 0.000 1.152 532 L CA 1.184 56.026 54.840 0.003 0.000 0.898 532 L CB -1.391 40.670 42.059 0.003 0.000 1.078 532 L HN 0.548 nan 8.230 nan 0.000 0.439 533 G N 0.623 109.426 108.800 0.004 0.000 2.303 533 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 533 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 533 G C -0.130 174.773 174.900 0.004 0.000 1.106 533 G CA 0.448 45.550 45.100 0.003 0.000 0.900 533 G HN 0.284 nan 8.290 nan 0.000 0.495 534 L N -3.773 117.454 121.223 0.008 0.000 2.309 534 L HA 0.972 5.312 4.340 0.000 0.000 0.240 534 L C -0.360 176.517 176.870 0.012 0.000 1.136 534 L CA -1.646 53.200 54.840 0.010 0.000 0.985 534 L CB -0.033 42.036 42.059 0.017 0.000 1.572 534 L HN 0.103 nan 8.230 nan 0.000 0.426 535 Q N 1.699 121.509 119.800 0.017 0.000 2.241 535 Q HA 0.671 5.011 4.340 0.000 0.000 0.254 535 Q C -2.430 173.582 176.000 0.020 0.000 0.917 535 Q CA -1.525 54.288 55.803 0.016 0.000 0.919 535 Q CB 0.223 28.969 28.738 0.014 0.000 1.237 535 Q HN 0.428 nan 8.270 nan 0.000 0.434 536 P HA 0.041 nan 4.420 nan 0.000 0.271 536 P C -0.786 176.512 177.300 -0.004 0.000 1.218 536 P CA -0.195 62.907 63.100 0.002 0.000 0.780 536 P CB 0.703 32.404 31.700 0.001 0.000 0.901 537 L N 2.400 123.605 121.223 -0.030 0.000 2.416 537 L HA 0.198 4.538 4.340 0.000 0.000 0.272 537 L C 1.145 177.984 176.870 -0.052 0.000 1.161 537 L CA -0.015 54.783 54.840 -0.069 0.000 0.845 537 L CB 0.012 41.961 42.059 -0.184 0.000 1.119 537 L HN 0.270 nan 8.230 nan 0.000 0.464 538 E N 4.654 124.827 120.200 -0.046 0.000 2.179 538 E HA 0.518 4.868 4.350 0.000 0.000 0.275 538 E C -0.687 175.882 176.600 -0.052 0.000 0.945 538 E CA -0.519 55.862 56.400 -0.033 0.000 0.792 538 E CB 2.707 32.398 29.700 -0.016 0.000 1.125 538 E HN 0.547 nan 8.360 nan 0.000 0.397 539 M N 0.005 119.583 119.600 -0.036 0.000 2.446 539 M HA 0.670 5.150 4.480 0.000 0.000 0.294 539 M C -0.848 175.441 176.300 -0.019 0.000 1.158 539 M CA -0.575 54.710 55.300 -0.025 0.000 0.899 539 M CB 2.390 34.995 32.600 0.009 0.000 1.687 539 M HN 0.417 nan 8.290 nan 0.000 0.455 540 G N 3.577 112.370 108.800 -0.011 0.000 2.432 540 G HA2 0.785 4.745 3.960 0.000 0.000 0.331 540 G HA3 0.785 4.745 3.960 0.000 0.000 0.331 540 G C -1.485 173.413 174.900 -0.003 0.000 1.170 540 G CA -0.831 44.247 45.100 -0.036 0.000 0.943 540 G HN 0.799 nan 8.290 nan 0.000 0.483 541 I N 0.803 121.357 120.570 -0.027 0.000 2.499 541 I HA 0.480 4.650 4.170 0.000 0.000 0.288 541 I C 0.319 176.437 176.117 0.003 0.000 1.048 541 I CA -0.768 60.531 61.300 -0.002 0.000 1.062 541 I CB 2.527 40.526 38.000 -0.000 0.000 1.238 541 I HN 0.615 nan 8.210 nan 0.000 0.426 542 G N 6.972 115.773 108.800 0.002 0.000 2.415 542 G HA2 0.816 4.776 3.960 0.000 0.000 0.327 542 G HA3 0.816 4.776 3.960 0.000 0.000 0.327 542 G C -0.983 173.913 174.900 -0.006 0.000 1.182 542 G CA -0.381 44.731 45.100 0.021 0.000 0.924 542 G HN 0.447 nan 8.290 nan 0.000 0.470 543 I N 1.173 121.756 120.570 0.021 0.000 2.608 543 I HA 0.437 4.607 4.170 0.000 0.000 0.295 543 I C -0.806 175.319 176.117 0.014 0.000 1.049 543 I CA -1.004 60.294 61.300 -0.003 0.000 1.063 543 I CB 2.836 40.819 38.000 -0.027 0.000 1.248 543 I HN 0.485 nan 8.210 nan 0.000 0.424 544 N N 1.964 120.665 118.700 0.002 0.000 2.308 544 N HA 0.434 5.174 4.740 0.000 0.000 0.283 544 N C -1.571 173.947 175.510 0.013 0.000 1.105 544 N CA -0.314 52.745 53.050 0.015 0.000 0.840 544 N CB 2.291 40.786 38.487 0.014 0.000 1.633 544 N HN 0.449 nan 8.380 nan 0.000 0.476 545 T N 1.421 115.985 114.554 0.016 0.000 2.779 545 T HA 0.826 5.176 4.350 0.000 0.000 0.280 545 T C -0.164 174.548 174.700 0.020 0.000 0.987 545 T CA -0.247 61.861 62.100 0.014 0.000 0.966 545 T CB 0.943 69.812 68.868 0.002 0.000 0.933 545 T HN 0.702 nan 8.240 nan 0.000 0.442 546 G N 2.011 110.823 108.800 0.021 0.000 2.430 546 G HA2 0.461 4.421 3.960 0.000 0.000 0.300 546 G HA3 0.461 4.421 3.960 0.000 0.000 0.300 546 G C -1.735 173.177 174.900 0.019 0.000 1.330 546 G CA -0.863 44.249 45.100 0.020 0.000 0.813 546 G HN 0.558 nan 8.290 nan 0.000 0.487 547 E N -0.511 119.699 120.200 0.017 0.000 2.313 547 E HA 0.495 4.845 4.350 0.000 0.000 0.276 547 E C 0.085 176.691 176.600 0.010 0.000 1.031 547 E CA -0.431 55.977 56.400 0.013 0.000 0.857 547 E CB 2.098 31.804 29.700 0.011 0.000 1.040 547 E HN 0.783 nan 8.360 nan 0.000 0.408 548 V N -1.120 118.798 119.914 0.005 0.000 3.202 548 V HA 0.508 4.628 4.120 0.000 0.000 0.306 548 V C -0.587 175.499 176.094 -0.015 0.000 1.283 548 V CA -1.106 61.193 62.300 -0.003 0.000 1.065 548 V CB 1.682 33.503 31.823 -0.003 0.000 1.079 548 V HN 0.345 nan 8.190 nan 0.000 0.448 549 V N 2.068 121.965 119.914 -0.028 0.000 2.439 549 V HA 0.668 4.788 4.120 0.000 0.000 0.282 549 V C 0.134 176.174 176.094 -0.089 0.000 1.039 549 V CA -0.063 62.208 62.300 -0.048 0.000 0.913 549 V CB 1.209 33.005 31.823 -0.045 0.000 0.983 549 V HN 1.041 nan 8.190 nan 0.000 0.460 550 V N 1.982 121.825 119.914 -0.117 0.000 2.815 550 V HA 1.138 5.258 4.120 0.000 0.000 0.314 550 V C 0.204 176.116 176.094 -0.304 0.000 1.064 550 V CA -0.161 61.988 62.300 -0.251 0.000 0.952 550 V CB 1.286 32.984 31.823 -0.209 0.000 1.020 550 V HN 1.202 nan 8.190 nan 0.000 0.439 551 G N 1.322 109.799 108.800 -0.538 0.000 2.328 551 G HA2 0.262 4.222 3.960 0.000 0.000 0.295 551 G HA3 0.262 4.222 3.960 0.000 0.000 0.295 551 G C -1.849 172.819 174.900 -0.386 0.000 1.413 551 G CA -1.053 43.823 45.100 -0.373 0.000 0.817 551 G HN 0.707 nan 8.290 nan 0.000 0.546 552 N N 0.766 119.381 118.700 -0.141 0.000 2.422 552 N HA 0.433 5.173 4.740 0.000 0.000 0.264 552 N C 0.162 175.640 175.510 -0.053 0.000 1.063 552 N CA -0.020 53.001 53.050 -0.048 0.000 0.959 552 N CB 1.390 39.905 38.487 0.047 0.000 1.087 552 N HN 0.720 nan 8.380 nan 0.000 0.483 553 I N -1.564 118.974 120.570 -0.053 0.000 2.603 553 I HA 0.926 5.096 4.170 0.000 0.000 0.300 553 I C 0.547 176.654 176.117 -0.018 0.000 1.017 553 I CA -0.681 60.595 61.300 -0.039 0.000 1.098 553 I CB 1.974 39.944 38.000 -0.052 0.000 1.279 553 I HN 0.531 nan 8.210 nan 0.000 0.437 554 G N 3.143 111.935 108.800 -0.013 0.000 2.350 554 G HA2 0.111 4.071 3.960 0.000 0.000 0.282 554 G HA3 0.111 4.071 3.960 0.000 0.000 0.282 554 G C -1.031 173.868 174.900 -0.003 0.000 1.314 554 G CA -0.375 44.722 45.100 -0.005 0.000 0.915 554 G HN 0.749 nan 8.290 nan 0.000 0.499 555 S N -0.645 115.056 115.700 0.001 0.000 2.596 555 S HA 0.362 4.832 4.470 0.000 0.000 0.262 555 S C 1.614 176.216 174.600 0.003 0.000 1.218 555 S CA 0.300 58.501 58.200 0.002 0.000 0.998 555 S CB 0.571 63.773 63.200 0.003 0.000 1.060 555 S HN 0.583 nan 8.310 nan 0.000 0.552 556 E N 1.158 121.360 120.200 0.003 0.000 2.015 556 E HA -0.125 4.225 4.350 0.000 0.000 0.191 556 E C 1.980 178.584 176.600 0.006 0.000 0.991 556 E CA 1.055 57.457 56.400 0.004 0.000 0.802 556 E CB -0.344 29.358 29.700 0.004 0.000 0.759 556 E HN 0.446 nan 8.360 nan 0.000 0.447 557 K N 0.498 120.902 120.400 0.006 0.000 2.009 557 K HA -0.079 4.241 4.320 0.000 0.000 0.210 557 K C 1.324 177.929 176.600 0.009 0.000 1.049 557 K CA 1.049 57.340 56.287 0.007 0.000 0.929 557 K CB -0.010 32.495 32.500 0.007 0.000 0.714 557 K HN -0.073 nan 8.250 nan 0.000 0.440 558 R N 0.415 120.920 120.500 0.009 0.000 2.532 558 R HA 0.242 4.582 4.340 0.000 0.000 0.295 558 R C -0.706 175.599 176.300 0.009 0.000 0.968 558 R CA -0.096 56.010 56.100 0.010 0.000 0.916 558 R CB 2.046 32.352 30.300 0.010 0.000 1.124 558 R HN -0.045 nan 8.270 nan 0.000 0.463 559 T N 2.908 117.469 114.554 0.013 0.000 3.755 559 T HA 0.203 4.553 4.350 0.000 0.000 0.327 559 T C -1.642 173.073 174.700 0.025 0.000 0.801 559 T CA -0.898 61.211 62.100 0.015 0.000 1.026 559 T CB 0.208 69.085 68.868 0.016 0.000 1.040 559 T HN 0.597 nan 8.240 nan 0.000 0.470 560 K N 3.023 123.436 120.400 0.022 0.000 2.207 560 K HA 0.612 4.932 4.320 0.000 0.000 0.255 560 K C -0.819 175.815 176.600 0.056 0.000 0.941 560 K CA -1.025 55.286 56.287 0.041 0.000 0.825 560 K CB 1.065 33.579 32.500 0.023 0.000 1.119 560 K HN 0.398 nan 8.250 nan 0.000 0.430 561 Y N 1.792 122.070 120.300 -0.037 0.000 2.650 561 Y HA 0.302 4.852 4.550 0.000 0.000 0.342 561 Y C 0.259 176.132 175.900 -0.044 0.000 1.110 561 Y CA 0.899 58.975 58.100 -0.040 0.000 1.438 561 Y CB 0.043 38.473 38.460 -0.049 0.000 1.181 561 Y HN 0.845 nan 8.280 nan 0.000 0.526 562 G N 4.339 112.941 108.800 -0.330 0.000 2.569 562 G HA2 0.565 4.525 3.960 0.000 0.000 0.300 562 G HA3 0.565 4.525 3.960 0.000 0.000 0.300 562 G C -1.872 172.878 174.900 -0.251 0.000 1.269 562 G CA -0.760 44.218 45.100 -0.205 0.000 0.959 562 G HN 0.629 nan 8.290 nan 0.000 0.478 563 V N -0.297 119.543 119.914 -0.122 0.000 2.864 563 V HA 0.842 4.962 4.120 0.000 0.000 0.314 563 V C -0.965 175.100 176.094 -0.048 0.000 1.073 563 V CA -0.508 61.738 62.300 -0.090 0.000 0.956 563 V CB 2.115 33.910 31.823 -0.047 0.000 1.023 563 V HN 0.768 nan 8.190 nan 0.000 0.435 564 V N 3.983 123.875 119.914 -0.037 0.000 2.891 564 V HA 1.024 5.144 4.120 0.000 0.000 0.304 564 V C 0.034 176.125 176.094 -0.005 0.000 1.171 564 V CA 0.167 62.457 62.300 -0.018 0.000 0.943 564 V CB 1.037 32.841 31.823 -0.031 0.000 1.037 564 V HN 1.649 nan 8.190 nan 0.000 0.427 565 G N 2.058 110.864 108.800 0.011 0.000 2.333 565 G HA2 0.567 4.527 3.960 0.000 0.000 0.330 565 G HA3 0.567 4.527 3.960 0.000 0.000 0.330 565 G C 0.329 175.246 174.900 0.030 0.000 1.465 565 G CA -0.006 45.103 45.100 0.014 0.000 0.996 565 G HN 1.417 nan 8.290 nan 0.000 0.655 566 A N -0.390 122.447 122.820 0.028 0.000 1.978 566 A HA -0.029 4.291 4.320 0.000 0.000 0.220 566 A C 2.169 179.780 177.584 0.045 0.000 1.170 566 A CA 2.427 54.485 52.037 0.036 0.000 0.636 566 A CB -0.347 18.670 19.000 0.029 0.000 0.810 566 A HN 0.626 nan 8.150 nan 0.000 0.448 567 Q N -0.492 119.329 119.800 0.036 0.000 2.291 567 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 567 Q C 2.220 178.240 176.000 0.034 0.000 0.970 567 Q CA 1.503 57.326 55.803 0.033 0.000 0.876 567 Q CB -0.669 28.084 28.738 0.025 0.000 0.935 567 Q HN 0.734 nan 8.270 nan 0.000 0.455 568 V N -0.989 118.954 119.914 0.048 0.000 2.788 568 V HA -0.115 4.005 4.120 0.000 0.000 0.251 568 V C 1.144 177.330 176.094 0.153 0.000 1.068 568 V CA 1.571 63.906 62.300 0.059 0.000 1.090 568 V CB -0.346 31.521 31.823 0.073 0.000 0.710 568 V HN 0.195 nan 8.190 nan 0.000 0.467 569 N N 0.460 119.266 118.700 0.177 0.000 2.300 569 N HA -0.007 4.733 4.740 0.000 0.000 0.179 569 N C 1.566 177.174 175.510 0.163 0.000 1.016 569 N CA 1.271 54.464 53.050 0.238 0.000 0.876 569 N CB -0.288 38.275 38.487 0.127 0.000 0.979 569 N HN 0.462 nan 8.380 nan 0.000 0.432 570 L N 0.799 122.075 121.223 0.088 0.000 2.079 570 L HA -0.151 4.189 4.340 0.000 0.000 0.210 570 L C 2.379 179.267 176.870 0.030 0.000 1.081 570 L CA 1.555 56.428 54.840 0.056 0.000 0.752 570 L CB -0.887 41.199 42.059 0.046 0.000 0.896 570 L HN 0.284 nan 8.230 nan 0.000 0.433 571 T N -3.095 111.454 114.554 -0.008 0.000 2.995 571 T HA -0.204 4.146 4.350 0.000 0.000 0.269 571 T C 1.804 176.430 174.700 -0.122 0.000 1.091 571 T CA 1.109 63.160 62.100 -0.081 0.000 1.128 571 T CB -0.530 68.257 68.868 -0.135 0.000 0.891 571 T HN 0.471 nan 8.240 nan 0.000 0.492 572 Y N 1.866 122.156 120.300 -0.016 0.000 2.314 572 Y HA 0.073 4.623 4.550 0.000 0.000 0.293 572 Y C 2.823 178.677 175.900 -0.077 0.000 1.129 572 Y CA 1.282 59.365 58.100 -0.028 0.000 1.201 572 Y CB 0.084 38.535 38.460 -0.016 0.000 0.999 572 Y HN 0.317 nan 8.280 nan 0.000 0.541 573 R N -0.438 120.083 120.500 0.034 0.000 2.237 573 R HA 0.076 4.416 4.340 0.000 0.000 0.195 573 R C 1.764 177.814 176.300 -0.417 0.000 0.956 573 R CA 0.730 56.727 56.100 -0.172 0.000 1.029 573 R CB -0.654 29.579 30.300 -0.111 0.000 0.972 573 R HN 0.295 nan 8.270 nan 0.000 0.493 574 I N 2.339 122.802 120.570 -0.178 0.000 2.179 574 I HA -0.264 3.906 4.170 0.000 0.000 0.242 574 I C 2.819 178.934 176.117 -0.003 0.000 1.088 574 I CA 1.724 62.980 61.300 -0.072 0.000 1.357 574 I CB -0.307 37.720 38.000 0.046 0.000 1.051 574 I HN 0.386 nan 8.210 nan 0.000 0.409 575 E N 0.906 121.094 120.200 -0.019 0.000 2.033 575 E HA -0.275 4.075 4.350 0.000 0.000 0.199 575 E C 2.228 178.818 176.600 -0.017 0.000 1.011 575 E CA 2.119 58.524 56.400 0.008 0.000 0.815 575 E CB -0.069 29.628 29.700 -0.005 0.000 0.755 575 E HN 0.356 nan 8.360 nan 0.000 0.451 576 S N -0.217 115.410 115.700 -0.121 0.000 2.400 576 S HA -0.212 4.258 4.470 0.000 0.000 0.234 576 S C 1.648 176.268 174.600 0.034 0.000 1.049 576 S CA 1.718 59.849 58.200 -0.114 0.000 1.039 576 S CB -0.571 62.495 63.200 -0.224 0.000 0.856 576 S HN 0.448 nan 8.310 nan 0.000 0.465 577 Y N 1.776 122.200 120.300 0.206 0.000 2.616 577 Y HA -0.006 4.544 4.550 0.000 0.000 0.296 577 Y C 1.706 177.812 175.900 0.343 0.000 1.154 577 Y CA 0.222 58.493 58.100 0.286 0.000 1.325 577 Y CB -0.631 38.006 38.460 0.294 0.000 1.007 577 Y HN 0.273 nan 8.280 nan 0.000 0.542 578 T N -0.947 113.701 114.554 0.156 0.000 2.860 578 T HA 0.278 4.628 4.350 0.000 0.000 0.299 578 T C 0.575 175.208 174.700 -0.111 0.000 1.045 578 T CA -0.313 61.568 62.100 -0.365 0.000 1.071 578 T CB 1.577 70.175 68.868 -0.449 0.000 0.985 578 T HN 0.165 nan 8.240 nan 0.000 0.537 579 T N -0.761 113.703 114.554 -0.149 0.000 2.855 579 T HA 0.650 5.000 4.350 0.000 0.000 0.275 579 T C 0.863 175.508 174.700 -0.091 0.000 1.022 579 T CA -0.570 61.491 62.100 -0.065 0.000 0.977 579 T CB 0.077 68.931 68.868 -0.023 0.000 1.559 579 T HN 0.952 nan 8.240 nan 0.000 0.600 580 G N -1.087 107.682 108.800 -0.052 0.000 2.334 580 G HA2 0.422 4.383 3.960 0.000 0.000 0.261 580 G HA3 0.422 4.383 3.960 0.000 0.000 0.261 580 G C 1.066 175.934 174.900 -0.054 0.000 1.257 580 G CA -0.035 45.038 45.100 -0.046 0.000 0.935 580 G HN 1.842 nan 8.290 nan 0.000 0.480 581 G N 1.414 110.180 108.800 -0.056 0.000 2.159 581 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 581 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 581 G C 0.300 175.156 174.900 -0.074 0.000 0.986 581 G CA 0.028 45.101 45.100 -0.045 0.000 0.651 581 G HN 0.772 nan 8.290 nan 0.000 0.523 582 Q N 0.123 119.839 119.800 -0.141 0.000 2.230 582 Q HA 0.598 4.938 4.340 0.000 0.000 0.248 582 Q C 0.025 175.913 176.000 -0.187 0.000 0.915 582 Q CA -0.334 55.327 55.803 -0.237 0.000 0.900 582 Q CB 1.806 30.221 28.738 -0.540 0.000 1.229 582 Q HN 0.352 nan 8.270 nan 0.000 0.439 583 I N 2.421 122.923 120.570 -0.113 0.000 2.382 583 I HA 0.309 4.479 4.170 0.000 0.000 0.285 583 I C -0.723 175.485 176.117 0.151 0.000 1.007 583 I CA -0.598 60.693 61.300 -0.015 0.000 1.142 583 I CB 0.240 38.250 38.000 0.016 0.000 1.289 583 I HN 0.359 nan 8.210 nan 0.000 0.453 584 F N 6.915 126.895 119.950 0.050 0.000 2.410 584 F HA 0.548 5.075 4.527 0.000 0.000 0.349 584 F C 0.637 176.476 175.800 0.065 0.000 1.117 584 F CA -1.317 56.729 58.000 0.076 0.000 1.104 584 F CB 1.252 40.304 39.000 0.087 0.000 1.122 584 F HN 0.360 nan 8.300 nan 0.000 0.483 585 I N -0.286 120.455 120.570 0.286 0.000 3.023 585 I HA 0.778 4.948 4.170 0.000 0.000 0.312 585 I C 0.002 176.248 176.117 0.216 0.000 1.056 585 I CA -0.956 60.448 61.300 0.174 0.000 1.033 585 I CB 2.031 40.088 38.000 0.094 0.000 1.233 585 I HN 0.443 nan 8.210 nan 0.000 0.462 586 S N 1.498 117.297 115.700 0.165 0.000 2.669 586 S HA 0.223 4.693 4.470 0.000 0.000 0.270 586 S C 0.952 175.736 174.600 0.308 0.000 1.225 586 S CA -0.103 58.225 58.200 0.213 0.000 0.991 586 S CB 1.463 64.737 63.200 0.123 0.000 0.987 586 S HN 0.743 nan 8.310 nan 0.000 0.552 587 S N 0.398 116.354 115.700 0.425 0.000 2.419 587 S HA -0.109 4.361 4.470 0.000 0.000 0.235 587 S C 1.949 176.625 174.600 0.127 0.000 1.019 587 S CA 1.827 60.306 58.200 0.464 0.000 0.982 587 S CB -1.122 62.366 63.200 0.480 0.000 0.789 587 S HN 0.953 nan 8.310 nan 0.000 0.490 588 T N -2.239 112.369 114.554 0.089 0.000 2.978 588 T HA 0.005 4.355 4.350 0.000 0.000 0.262 588 T C 1.841 176.532 174.700 -0.016 0.000 1.063 588 T CA 1.375 63.492 62.100 0.029 0.000 1.140 588 T CB -0.825 68.064 68.868 0.035 0.000 0.886 588 T HN 0.275 nan 8.240 nan 0.000 0.470 589 T N 2.483 117.030 114.554 -0.012 0.000 2.701 589 T HA 0.105 4.455 4.350 0.000 0.000 0.263 589 T C 1.841 176.471 174.700 -0.116 0.000 1.040 589 T CA 1.173 63.243 62.100 -0.050 0.000 1.147 589 T CB -0.608 68.245 68.868 -0.024 0.000 0.865 589 T HN 0.255 nan 8.240 nan 0.000 0.426 590 L N 1.047 122.159 121.223 -0.185 0.000 2.079 590 L HA -0.151 4.189 4.340 0.000 0.000 0.210 590 L C 2.576 179.274 176.870 -0.287 0.000 1.081 590 L CA 1.543 56.185 54.840 -0.330 0.000 0.752 590 L CB -0.272 41.343 42.059 -0.739 0.000 0.896 590 L HN 0.195 nan 8.230 nan 0.000 0.433 591 E N 0.019 120.080 120.200 -0.232 0.000 2.152 591 E HA -0.133 4.217 4.350 0.000 0.000 0.192 591 E C 2.131 178.664 176.600 -0.112 0.000 0.983 591 E CA 1.146 57.445 56.400 -0.168 0.000 0.818 591 E CB -0.239 29.395 29.700 -0.110 0.000 0.758 591 E HN 0.631 nan 8.360 nan 0.000 0.467 592 A N 1.578 124.341 122.820 -0.094 0.000 1.897 592 A HA 0.092 4.412 4.320 0.000 0.000 0.215 592 A C 2.408 179.945 177.584 -0.079 0.000 1.181 592 A CA 1.627 53.623 52.037 -0.069 0.000 0.620 592 A CB -0.458 18.511 19.000 -0.052 0.000 0.821 592 A HN 0.251 nan 8.150 nan 0.000 0.443 593 A N -1.268 121.489 122.820 -0.105 0.000 1.873 593 A HA 0.407 4.727 4.320 0.000 0.000 0.215 593 A C 1.825 179.353 177.584 -0.094 0.000 1.186 593 A CA 1.920 53.892 52.037 -0.108 0.000 0.616 593 A CB -1.145 17.770 19.000 -0.142 0.000 0.823 593 A HN 2.156 nan 8.150 nan 0.000 0.442 594 G N -1.007 107.723 108.800 -0.116 0.000 2.587 594 G HA2 -0.156 3.805 3.960 0.000 0.000 0.212 594 G HA3 -0.156 3.805 3.960 0.000 0.000 0.212 594 G C -0.232 174.611 174.900 -0.095 0.000 1.327 594 G CA 0.198 45.237 45.100 -0.102 0.000 0.898 594 G HN 0.309 nan 8.290 nan 0.000 0.551 595 D N 0.045 120.409 120.400 -0.059 0.000 2.378 595 D HA 0.063 4.703 4.640 0.000 0.000 0.227 595 D C 2.151 178.462 176.300 0.018 0.000 1.012 595 D CA 0.714 54.700 54.000 -0.023 0.000 0.905 595 D CB -0.007 40.790 40.800 -0.004 0.000 0.895 595 D HN 0.466 nan 8.370 nan 0.000 0.532 596 R N 0.062 120.544 120.500 -0.030 0.000 2.276 596 R HA 0.127 4.467 4.340 0.000 0.000 0.196 596 R C -0.076 176.078 176.300 -0.243 0.000 0.961 596 R CA 0.050 56.105 56.100 -0.075 0.000 1.024 596 R CB 0.566 30.849 30.300 -0.029 0.000 0.940 596 R HN 0.062 nan 8.270 nan 0.000 0.480 597 V N 1.943 121.758 119.914 -0.165 0.000 2.408 597 V HA 0.071 4.191 4.120 0.000 0.000 0.267 597 V C -0.148 175.918 176.094 -0.046 0.000 1.047 597 V CA -0.313 61.883 62.300 -0.173 0.000 0.937 597 V CB 0.758 32.498 31.823 -0.138 0.000 0.999 597 V HN 0.242 nan 8.190 nan 0.000 0.472 598 H N 3.028 122.092 119.070 -0.011 0.000 2.652 598 H HA 0.508 5.064 4.556 0.000 0.000 0.298 598 H C -0.302 175.045 175.328 0.031 0.000 1.076 598 H CA -0.652 55.401 56.048 0.009 0.000 1.360 598 H CB 1.564 31.337 29.762 0.019 0.000 1.421 598 H HN 0.441 nan 8.280 nan 0.000 0.464 599 V N 3.568 123.581 119.914 0.165 0.000 2.732 599 V HA 0.086 4.206 4.120 0.000 0.000 0.310 599 V C 0.268 176.461 176.094 0.164 0.000 1.053 599 V CA -0.397 62.003 62.300 0.166 0.000 0.957 599 V CB 1.934 33.864 31.823 0.179 0.000 1.018 599 V HN 0.894 nan 8.190 nan 0.000 0.452 600 N N 1.856 120.664 118.700 0.179 0.000 2.333 600 N HA 0.319 5.059 4.740 0.000 0.000 0.234 600 N C 0.418 176.012 175.510 0.141 0.000 1.035 600 N CA 0.382 53.519 53.050 0.146 0.000 1.171 600 N CB 0.108 38.680 38.487 0.142 0.000 1.503 600 N HN 0.719 nan 8.380 nan 0.000 0.624 601 G N 1.163 110.039 108.800 0.127 0.000 2.805 601 G HA2 0.183 4.143 3.960 0.000 0.000 0.283 601 G HA3 0.183 4.143 3.960 0.000 0.000 0.283 601 G C -1.267 173.608 174.900 -0.042 0.000 1.508 601 G CA -0.663 44.467 45.100 0.050 0.000 1.042 601 G HN 0.446 nan 8.290 nan 0.000 0.543 602 N N 2.429 121.033 118.700 -0.160 0.000 2.492 602 N HA 0.129 4.870 4.740 0.000 0.000 0.262 602 N C -0.300 174.987 175.510 -0.372 0.000 1.202 602 N CA -0.074 52.722 53.050 -0.424 0.000 0.926 602 N CB 1.590 39.526 38.487 -0.918 0.000 1.078 602 N HN 0.305 nan 8.380 nan 0.000 0.454 603 R N 0.342 120.583 120.500 -0.432 0.000 2.536 603 R HA 0.252 4.592 4.340 0.000 0.000 0.279 603 R C -0.201 175.883 176.300 -0.359 0.000 1.001 603 R CA -0.564 55.325 56.100 -0.352 0.000 1.027 603 R CB 1.503 31.587 30.300 -0.359 0.000 1.096 603 R HN 0.612 nan 8.270 nan 0.000 0.502 604 T N 1.484 115.877 114.554 -0.268 0.000 2.809 604 T HA 0.433 4.783 4.350 0.000 0.000 0.296 604 T C -1.113 173.479 174.700 -0.180 0.000 1.015 604 T CA -0.534 61.434 62.100 -0.219 0.000 0.954 604 T CB 0.574 69.330 68.868 -0.186 0.000 0.950 604 T HN 0.171 nan 8.240 nan 0.000 0.450 605 V N 6.096 125.916 119.914 -0.158 0.000 2.588 605 V HA 0.464 4.584 4.120 0.000 0.000 0.304 605 V C -0.129 175.921 176.094 -0.073 0.000 1.042 605 V CA -0.910 61.289 62.300 -0.167 0.000 0.877 605 V CB 1.936 33.577 31.823 -0.304 0.000 0.996 605 V HN 0.864 nan 8.190 nan 0.000 0.425 606 Q N 6.034 125.793 119.800 -0.068 0.000 2.349 606 Q HA 0.396 4.736 4.340 0.000 0.000 0.254 606 Q C -2.396 173.622 176.000 0.031 0.000 0.980 606 Q CA -1.433 54.364 55.803 -0.010 0.000 0.924 606 Q CB 1.561 30.289 28.738 -0.017 0.000 1.209 606 Q HN 0.518 nan 8.270 nan 0.000 0.445 607 P HA 0.126 nan 4.420 nan 0.000 0.278 607 P C -1.477 175.892 177.300 0.115 0.000 1.258 607 P CA -0.614 62.602 63.100 0.193 0.000 0.811 607 P CB 0.466 32.299 31.700 0.221 0.000 1.063 608 K N 0.434 120.907 120.400 0.122 0.000 2.367 608 K HA 0.337 4.657 4.320 0.000 0.000 0.275 608 K C 0.800 177.435 176.600 0.058 0.000 1.125 608 K CA 0.190 56.522 56.287 0.076 0.000 1.133 608 K CB -1.435 31.110 32.500 0.074 0.000 0.875 608 K HN 0.790 nan 8.250 nan 0.000 0.467 609 G N 1.298 110.124 108.800 0.043 0.000 2.248 609 G HA2 -0.190 3.770 3.960 0.000 0.000 0.263 609 G HA3 -0.190 3.770 3.960 0.000 0.000 0.263 609 G C -0.406 174.516 174.900 0.036 0.000 1.082 609 G CA -0.140 44.980 45.100 0.034 0.000 0.863 609 G HN 0.516 nan 8.290 nan 0.000 0.495 610 V N 1.362 121.300 119.914 0.039 0.000 2.686 610 V HA 0.464 4.584 4.120 0.000 0.000 0.306 610 V C 1.350 177.460 176.094 0.027 0.000 1.065 610 V CA -0.490 61.832 62.300 0.037 0.000 0.894 610 V CB 1.846 33.698 31.823 0.049 0.000 1.004 610 V HN 0.418 nan 8.190 nan 0.000 0.424 611 K N 3.601 124.014 120.400 0.021 0.000 1.971 611 K HA -0.134 4.186 4.320 0.000 0.000 0.221 611 K C 0.309 176.916 176.600 0.011 0.000 1.050 611 K CA 1.716 58.012 56.287 0.015 0.000 0.967 611 K CB -0.634 31.874 32.500 0.013 0.000 0.733 611 K HN 0.834 nan 8.250 nan 0.000 0.445 612 D N 1.440 121.846 120.400 0.011 0.000 2.332 612 D HA 0.382 5.022 4.640 0.000 0.000 0.252 612 D C -2.663 173.639 176.300 0.004 0.000 1.050 612 D CA -2.417 51.586 54.000 0.004 0.000 0.970 612 D CB 0.142 40.944 40.800 0.003 0.000 1.141 612 D HN -0.011 nan 8.370 nan 0.000 0.485 613 P HA 0.133 nan 4.420 nan 0.000 0.269 613 P C -0.605 176.686 177.300 -0.015 0.000 1.209 613 P CA -0.624 62.463 63.100 -0.021 0.000 0.776 613 P CB 0.674 32.344 31.700 -0.049 0.000 0.876 614 V N 1.385 121.295 119.914 -0.007 0.000 2.427 614 V HA 0.373 4.493 4.120 0.000 0.000 0.286 614 V C -0.273 175.780 176.094 -0.069 0.000 1.034 614 V CA -0.747 61.550 62.300 -0.005 0.000 0.893 614 V CB 1.557 33.404 31.823 0.040 0.000 0.982 614 V HN 0.172 nan 8.190 nan 0.000 0.452 615 V N 7.434 127.284 119.914 -0.105 0.000 2.370 615 V HA 0.300 4.420 4.120 0.000 0.000 0.257 615 V C 0.549 176.444 176.094 -0.333 0.000 1.064 615 V CA 0.045 62.176 62.300 -0.282 0.000 0.975 615 V CB -0.104 31.512 31.823 -0.344 0.000 1.067 615 V HN 0.780 nan 8.190 nan 0.000 0.485 616 I N 4.344 124.702 120.570 -0.353 0.000 2.720 616 I HA 0.264 4.434 4.170 0.000 0.000 0.287 616 I C -0.380 175.441 176.117 -0.494 0.000 1.090 616 I CA 0.040 61.165 61.300 -0.292 0.000 1.384 616 I CB 0.926 38.673 38.000 -0.421 0.000 1.420 616 I HN 0.521 nan 8.210 nan 0.000 0.575 617 W N 3.266 124.492 121.300 -0.124 0.000 2.600 617 W HA 0.329 4.989 4.660 0.000 0.000 0.325 617 W C -0.483 176.064 176.519 0.046 0.000 1.034 617 W CA -0.641 56.669 57.345 -0.059 0.000 1.226 617 W CB 0.692 30.146 29.460 -0.010 0.000 1.379 617 W HN 0.268 nan 8.180 nan 0.000 0.466 618 D N 1.762 122.345 120.400 0.305 0.000 2.351 618 D HA 0.298 4.938 4.640 0.000 0.000 0.251 618 D C -0.809 175.675 176.300 0.307 0.000 1.137 618 D CA 0.029 54.306 54.000 0.462 0.000 0.879 618 D CB 1.341 42.421 40.800 0.466 0.000 1.181 618 D HN 0.098 nan 8.370 nan 0.000 0.448 619 V N 3.807 123.868 119.914 0.245 0.000 2.394 619 V HA 0.526 4.646 4.120 0.000 0.000 0.282 619 V C 1.032 177.191 176.094 0.108 0.000 1.031 619 V CA -0.075 62.310 62.300 0.142 0.000 0.881 619 V CB 1.098 32.969 31.823 0.080 0.000 0.982 619 V HN 0.797 nan 8.190 nan 0.000 0.451 620 A N 3.852 126.739 122.820 0.112 0.000 1.963 620 A HA 0.751 5.071 4.320 0.000 0.000 0.207 620 A C 0.971 178.615 177.584 0.099 0.000 1.243 620 A CA 0.813 52.914 52.037 0.107 0.000 0.728 620 A CB 0.204 19.278 19.000 0.124 0.000 0.895 620 A HN 1.129 nan 8.150 nan 0.000 0.467 621 G N -1.544 107.321 108.800 0.109 0.000 2.559 621 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 621 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 621 G C -1.301 173.517 174.900 -0.138 0.000 1.424 621 G CA 0.155 45.287 45.100 0.053 0.000 0.786 621 G HN 1.138 nan 8.290 nan 0.000 0.485 622 V N -0.945 118.853 119.914 -0.194 0.000 2.555 622 V HA 0.957 5.077 4.120 0.000 0.000 0.302 622 V C 0.792 176.743 176.094 -0.239 0.000 1.038 622 V CA 0.210 62.320 62.300 -0.317 0.000 0.887 622 V CB 1.108 32.793 31.823 -0.230 0.000 0.991 622 V HN 1.436 nan 8.190 nan 0.000 0.434 623 G N 2.837 111.438 108.800 -0.331 0.000 2.546 623 G HA2 0.330 4.290 3.960 0.000 0.000 0.239 623 G HA3 0.330 4.290 3.960 0.000 0.000 0.239 623 G C -0.036 174.912 174.900 0.080 0.000 1.476 623 G CA -0.633 44.435 45.100 -0.052 0.000 1.064 623 G HN 0.827 nan 8.290 nan 0.000 0.561 624 E N 1.169 121.399 120.200 0.050 0.000 2.413 624 E HA 0.070 4.420 4.350 0.000 0.000 0.263 624 E C -1.512 175.027 176.600 -0.102 0.000 1.015 624 E CA -1.021 55.369 56.400 -0.017 0.000 0.916 624 E CB 1.437 31.126 29.700 -0.019 0.000 0.947 624 E HN 0.212 nan 8.360 nan 0.000 0.440 625 P HA 0.030 nan 4.420 nan 0.000 0.257 625 P C 0.387 177.496 177.300 -0.319 0.000 1.281 625 P CA 0.470 63.371 63.100 -0.332 0.000 0.826 625 P CB 0.036 31.511 31.700 -0.375 0.000 1.237 626 Y N 1.299 121.600 120.300 0.001 0.000 2.176 626 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 626 Y C 0.902 176.819 175.900 0.028 0.000 1.122 626 Y CA 0.597 58.712 58.100 0.025 0.000 1.128 626 Y CB -1.565 36.911 38.460 0.027 0.000 1.005 626 Y HN -0.042 nan 8.280 nan 0.000 0.509 627 N N 0.541 119.345 118.700 0.173 0.000 2.696 627 N HA -0.188 4.552 4.740 0.000 0.000 0.256 627 N C -1.721 173.857 175.510 0.113 0.000 1.031 627 N CA 0.150 53.269 53.050 0.116 0.000 0.730 627 N CB -1.731 36.805 38.487 0.082 0.000 0.894 627 N HN 0.233 nan 8.380 nan 0.000 0.544 628 L N -0.248 121.038 121.223 0.106 0.000 2.362 628 L HA 0.670 5.010 4.340 0.000 0.000 0.275 628 L C 0.092 177.001 176.870 0.064 0.000 0.998 628 L CA -0.679 54.209 54.840 0.080 0.000 0.820 628 L CB 2.053 44.157 42.059 0.076 0.000 1.270 628 L HN 0.055 nan 8.230 nan 0.000 0.415 629 S N 1.531 117.273 115.700 0.069 0.000 2.542 629 S HA 0.595 5.065 4.470 0.000 0.000 0.293 629 S C 0.580 175.211 174.600 0.052 0.000 1.089 629 S CA -0.576 57.668 58.200 0.073 0.000 0.961 629 S CB 2.090 65.346 63.200 0.093 0.000 1.062 629 S HN 0.541 nan 8.310 nan 0.000 0.483 630 L N 1.492 122.743 121.223 0.047 0.000 2.357 630 L HA 0.348 4.688 4.340 0.000 0.000 0.211 630 L C 1.468 178.360 176.870 0.036 0.000 1.075 630 L CA 0.184 55.045 54.840 0.035 0.000 0.830 630 L CB -0.468 41.607 42.059 0.027 0.000 0.996 630 L HN 0.693 nan 8.230 nan 0.000 0.467 631 A N 0.000 122.847 122.820 0.045 0.000 2.254 631 A HA 0.000 4.320 4.320 0.000 0.000 0.244 631 A CA 0.000 52.061 52.037 0.041 0.000 0.836 631 A CB 0.000 19.028 19.000 0.047 0.000 0.831 631 A HN 0.000 nan 8.150 nan 0.000 0.486