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 2z8k_1_B DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ MDDFSAKPGV DATA SEQUENCE PNVYGLVGGD ANAVGPNKRP LSSMSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQMVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAM GSTQSIMVGP DGELYGASDP RSVDDLTAGY 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 391 T HA 0.000 nan 4.350 nan 0.000 0.228 391 T C 0.000 174.702 174.700 0.004 0.000 1.109 391 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 391 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 392 T N 0.900 115.505 114.554 0.085 0.000 2.923 392 T HA 0.640 4.989 4.350 -0.002 0.000 0.311 392 T C -2.031 172.820 174.700 0.251 0.000 1.183 392 T CA -0.530 61.661 62.100 0.152 0.000 1.020 392 T CB 1.361 70.322 68.868 0.154 0.000 1.165 392 T HN 0.761 nan 8.240 nan 0.000 0.482 393 H N 2.410 121.556 119.070 0.127 0.000 2.637 393 H HA 0.721 5.275 4.556 -0.003 0.000 0.363 393 H C -1.424 173.988 175.328 0.139 0.000 1.131 393 H CA -0.503 55.581 56.048 0.060 0.000 1.183 393 H CB 1.125 30.879 29.762 -0.014 0.000 1.637 393 H HN 0.691 nan 8.280 nan 0.000 0.531 394 Y N 0.372 120.192 120.300 -0.801 0.000 2.562 394 Y HA 0.739 5.288 4.550 -0.002 0.000 0.345 394 Y C -1.476 174.113 175.900 -0.517 0.000 1.045 394 Y CA -1.062 56.774 58.100 -0.439 0.000 1.028 394 Y CB 1.321 39.648 38.460 -0.221 0.000 1.297 394 Y HN 0.545 nan 8.280 nan 0.000 0.463 395 S N 1.357 117.041 115.700 -0.027 0.000 2.542 395 S HA 0.849 5.317 4.470 -0.002 0.000 0.293 395 S C -1.355 173.282 174.600 0.062 0.000 1.089 395 S CA -0.796 57.402 58.200 -0.003 0.000 0.961 395 S CB 2.051 65.299 63.200 0.080 0.000 1.062 395 S HN 0.614 nan 8.310 nan 0.000 0.483 396 V N 2.023 121.961 119.914 0.040 0.000 2.808 396 V HA 0.643 4.761 4.120 -0.002 0.000 0.308 396 V C -1.144 174.966 176.094 0.027 0.000 1.099 396 V CA -0.639 61.689 62.300 0.047 0.000 0.920 396 V CB 2.033 33.895 31.823 0.064 0.000 1.014 396 V HN 0.682 nan 8.190 nan 0.000 0.425 397 V N 3.546 123.474 119.914 0.024 0.000 2.569 397 V HA 0.481 4.599 4.120 -0.002 0.000 0.301 397 V C -0.774 175.327 176.094 0.011 0.000 1.044 397 V CA -0.657 61.650 62.300 0.011 0.000 0.874 397 V CB 2.070 33.893 31.823 -0.001 0.000 1.002 397 V HN 1.095 nan 8.190 nan 0.000 0.424 398 D N 3.640 124.049 120.400 0.015 0.000 2.478 398 D HA 0.252 4.891 4.640 -0.002 0.000 0.263 398 D C 1.132 177.424 176.300 -0.014 0.000 1.153 398 D CA -0.710 53.304 54.000 0.024 0.000 1.038 398 D CB 0.808 41.633 40.800 0.043 0.000 1.120 398 D HN 0.524 nan 8.370 nan 0.000 0.564 399 K N -0.833 119.559 120.400 -0.013 0.000 2.281 399 K HA -0.157 4.161 4.320 -0.002 0.000 0.203 399 K C 0.184 176.769 176.600 -0.026 0.000 1.046 399 K CA 1.225 57.480 56.287 -0.052 0.000 0.938 399 K CB -0.194 32.292 32.500 -0.023 0.000 0.737 399 K HN 0.208 nan 8.250 nan 0.000 0.458 400 D N 0.096 120.494 120.400 -0.004 0.000 2.349 400 D HA 0.067 4.705 4.640 -0.002 0.000 0.215 400 D C 1.018 177.319 176.300 0.001 0.000 1.016 400 D CA 1.001 55.001 54.000 0.001 0.000 0.870 400 D CB 0.817 41.623 40.800 0.009 0.000 0.917 400 D HN 0.543 nan 8.370 nan 0.000 0.524 401 G N 0.805 109.605 108.800 -0.001 0.000 2.159 401 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.227 401 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.227 401 G C 0.188 175.095 174.900 0.012 0.000 0.986 401 G CA -0.480 44.623 45.100 0.006 0.000 0.651 401 G HN 0.182 nan 8.290 nan 0.000 0.523 402 N N 1.022 119.728 118.700 0.011 0.000 2.518 402 N HA 0.591 5.330 4.740 -0.002 0.000 0.266 402 N C 0.235 175.752 175.510 0.012 0.000 1.196 402 N CA 0.955 54.013 53.050 0.012 0.000 0.947 402 N CB 1.556 40.051 38.487 0.012 0.000 1.098 402 N HN 0.899 nan 8.380 nan 0.000 0.450 403 A N 1.142 123.969 122.820 0.011 0.000 2.435 403 A HA 0.723 5.041 4.320 -0.002 0.000 0.304 403 A C -0.913 176.671 177.584 -0.001 0.000 1.064 403 A CA -0.576 51.467 52.037 0.009 0.000 0.727 403 A CB 1.373 20.382 19.000 0.014 0.000 1.284 403 A HN 0.348 nan 8.150 nan 0.000 0.415 404 V N 0.322 120.230 119.914 -0.009 0.000 2.808 404 V HA 0.779 4.897 4.120 -0.002 0.000 0.308 404 V C -0.130 175.920 176.094 -0.073 0.000 1.099 404 V CA -0.205 62.072 62.300 -0.038 0.000 0.920 404 V CB 1.856 33.657 31.823 -0.038 0.000 1.014 404 V HN 1.558 nan 8.190 nan 0.000 0.425 405 A N 3.939 126.699 122.820 -0.100 0.000 2.335 405 A HA 0.887 5.206 4.320 -0.002 0.000 0.304 405 A C -1.141 176.285 177.584 -0.264 0.000 1.118 405 A CA -0.524 51.442 52.037 -0.118 0.000 0.757 405 A CB 1.580 20.627 19.000 0.079 0.000 1.188 405 A HN 0.723 nan 8.150 nan 0.000 0.460 406 V N 2.216 121.713 119.914 -0.695 0.000 2.540 406 V HA 0.653 4.772 4.120 -0.002 0.000 0.302 406 V C -0.160 175.543 176.094 -0.652 0.000 1.035 406 V CA -0.323 61.521 62.300 -0.759 0.000 0.873 406 V CB 2.007 33.070 31.823 -1.267 0.000 0.992 406 V HN 0.893 nan 8.190 nan 0.000 0.428 407 T N 5.597 120.043 114.554 -0.180 0.000 2.840 407 T HA 0.652 5.000 4.350 -0.002 0.000 0.287 407 T C -0.928 173.855 174.700 0.139 0.000 0.991 407 T CA -0.394 61.745 62.100 0.065 0.000 0.964 407 T CB 0.692 69.653 68.868 0.155 0.000 0.954 407 T HN 0.720 nan 8.240 nan 0.000 0.438 408 Y N -0.047 120.240 120.300 -0.020 0.000 2.615 408 Y HA 0.886 5.434 4.550 -0.002 0.000 0.341 408 Y C -0.557 175.350 175.900 0.011 0.000 1.089 408 Y CA -1.116 56.984 58.100 -0.000 0.000 1.049 408 Y CB 2.169 40.639 38.460 0.017 0.000 1.296 408 Y HN 0.590 nan 8.280 nan 0.000 0.470 409 T N 0.763 115.274 114.554 -0.072 0.000 2.749 409 T HA 0.342 4.691 4.350 -0.002 0.000 0.310 409 T C -1.020 173.601 174.700 -0.131 0.000 1.496 409 T CA -0.727 61.286 62.100 -0.144 0.000 1.006 409 T CB 1.645 70.486 68.868 -0.045 0.000 1.457 409 T HN 0.836 nan 8.240 nan 0.000 0.497 410 L N 2.139 123.297 121.223 -0.109 0.000 2.766 410 L HA 0.359 4.697 4.340 -0.002 0.000 0.242 410 L C 1.173 178.036 176.870 -0.013 0.000 1.136 410 L CA 0.240 55.045 54.840 -0.059 0.000 0.933 410 L CB -0.078 41.947 42.059 -0.056 0.000 1.241 410 L HN 0.867 nan 8.230 nan 0.000 0.522 411 N N -0.049 118.649 118.700 -0.003 0.000 2.691 411 N HA -0.210 4.529 4.740 -0.002 0.000 0.228 411 N C 0.462 176.018 175.510 0.077 0.000 0.624 411 N CA 1.988 55.072 53.050 0.057 0.000 1.755 411 N CB -1.132 37.398 38.487 0.072 0.000 1.714 411 N HN 0.259 nan 8.380 nan 0.000 0.347 412 T N -1.067 113.533 114.554 0.077 0.000 2.726 412 T HA 0.469 4.817 4.350 -0.002 0.000 0.294 412 T C 0.233 174.939 174.700 0.011 0.000 1.013 412 T CA 0.595 62.735 62.100 0.065 0.000 0.996 412 T CB 0.159 69.051 68.868 0.040 0.000 1.016 412 T HN 0.513 nan 8.240 nan 0.000 0.529 413 T N 2.432 116.978 114.554 -0.014 0.000 2.793 413 T HA 0.202 4.550 4.350 -0.002 0.000 0.289 413 T C 0.012 174.696 174.700 -0.026 0.000 0.956 413 T CA 0.209 62.224 62.100 -0.141 0.000 1.177 413 T CB -1.036 67.748 68.868 -0.140 0.000 0.897 413 T HN 0.641 nan 8.240 nan 0.000 0.533 414 F N 0.641 120.584 119.950 -0.012 0.000 2.794 414 F HA -0.240 4.286 4.527 -0.002 0.000 0.335 414 F C 1.624 177.415 175.800 -0.015 0.000 0.653 414 F CA 1.234 59.224 58.000 -0.016 0.000 1.266 414 F CB -2.230 36.764 39.000 -0.011 0.000 1.666 414 F HN 1.138 nan 8.300 nan 0.000 0.314 415 G N 0.573 109.437 108.800 0.107 0.000 2.611 415 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.301 415 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.301 415 G C 1.050 175.999 174.900 0.082 0.000 1.233 415 G CA 1.756 46.898 45.100 0.071 0.000 0.993 415 G HN 1.228 nan 8.290 nan 0.000 0.553 416 T N -1.107 113.483 114.554 0.060 0.000 3.007 416 T HA 0.343 4.691 4.350 -0.002 0.000 0.270 416 T C 2.672 177.400 174.700 0.047 0.000 1.107 416 T CA 1.897 64.025 62.100 0.046 0.000 1.118 416 T CB -0.278 68.610 68.868 0.033 0.000 0.889 416 T HN 2.799 nan 8.240 nan 0.000 0.506 417 G N 1.261 110.102 108.800 0.068 0.000 2.143 417 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.249 417 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.249 417 G C -0.008 174.895 174.900 0.004 0.000 0.981 417 G CA 0.121 45.242 45.100 0.036 0.000 0.665 417 G HN 0.678 nan 8.290 nan 0.000 0.528 418 I N 1.101 121.682 120.570 0.018 0.000 2.321 418 I HA 0.424 4.593 4.170 -0.002 0.000 0.291 418 I C 0.647 176.772 176.117 0.013 0.000 0.998 418 I CA -1.049 60.256 61.300 0.009 0.000 1.227 418 I CB 1.704 39.712 38.000 0.012 0.000 1.368 418 I HN -0.124 nan 8.210 nan 0.000 0.466 419 V N 5.719 125.636 119.914 0.004 0.000 2.607 419 V HA 0.332 4.451 4.120 -0.002 0.000 0.289 419 V C 0.725 176.824 176.094 0.008 0.000 1.053 419 V CA -0.592 61.713 62.300 0.008 0.000 0.996 419 V CB 1.594 33.417 31.823 0.001 0.000 0.995 419 V HN 0.851 nan 8.190 nan 0.000 0.476 420 A N 4.842 127.669 122.820 0.012 0.000 2.539 420 A HA 0.596 4.914 4.320 -0.002 0.000 0.306 420 A C 1.191 178.781 177.584 0.009 0.000 1.392 420 A CA 0.477 52.521 52.037 0.012 0.000 1.060 420 A CB -0.977 18.032 19.000 0.015 0.000 1.134 420 A HN 1.772 nan 8.150 nan 0.000 0.542 421 G N 1.992 110.796 108.800 0.006 0.000 2.634 421 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.309 421 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.309 421 G C 0.436 175.338 174.900 0.004 0.000 1.265 421 G CA 0.510 45.613 45.100 0.004 0.000 0.998 421 G HN 0.689 nan 8.290 nan 0.000 0.551 422 E N 1.382 121.584 120.200 0.004 0.000 2.335 422 E HA 0.216 4.565 4.350 -0.002 0.000 0.191 422 E C 2.172 178.775 176.600 0.005 0.000 1.077 422 E CA 0.837 57.239 56.400 0.003 0.000 1.010 422 E CB 0.161 29.862 29.700 0.003 0.000 1.141 422 E HN 0.586 nan 8.360 nan 0.000 0.452 423 S N -1.038 114.666 115.700 0.008 0.000 2.478 423 S HA 0.108 4.577 4.470 -0.002 0.000 0.222 423 S C 1.717 176.324 174.600 0.011 0.000 1.008 423 S CA 0.577 58.783 58.200 0.010 0.000 0.928 423 S CB 0.123 63.330 63.200 0.013 0.000 0.781 423 S HN 0.278 nan 8.310 nan 0.000 0.518 424 G N 1.118 109.924 108.800 0.010 0.000 2.162 424 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 424 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 424 G C -0.023 174.887 174.900 0.017 0.000 0.976 424 G CA 0.431 45.537 45.100 0.011 0.000 0.655 424 G HN 0.617 nan 8.290 nan 0.000 0.533 425 I N 1.132 121.713 120.570 0.018 0.000 2.315 425 I HA 0.391 4.560 4.170 -0.002 0.000 0.291 425 I C 0.942 177.074 176.117 0.024 0.000 1.006 425 I CA -0.867 60.446 61.300 0.022 0.000 1.265 425 I CB 1.222 39.235 38.000 0.022 0.000 1.387 425 I HN -0.042 nan 8.210 nan 0.000 0.475 426 L N 6.878 128.121 121.223 0.033 0.000 2.426 426 L HA 0.286 4.625 4.340 -0.002 0.000 0.271 426 L C -0.243 176.646 176.870 0.032 0.000 1.169 426 L CA -0.261 54.604 54.840 0.042 0.000 0.836 426 L CB 0.626 42.731 42.059 0.078 0.000 1.112 426 L HN 0.431 nan 8.230 nan 0.000 0.465 427 L N 3.005 124.248 121.223 0.032 0.000 2.289 427 L HA 0.271 4.609 4.340 -0.002 0.000 0.285 427 L C 0.163 177.051 176.870 0.029 0.000 1.049 427 L CA -0.721 54.135 54.840 0.027 0.000 0.804 427 L CB 1.408 43.483 42.059 0.026 0.000 1.195 427 L HN 0.678 nan 8.230 nan 0.000 0.428 428 N N 1.240 119.953 118.700 0.022 0.000 2.371 428 N HA 0.026 4.765 4.740 -0.002 0.000 0.243 428 N C -0.226 175.301 175.510 0.029 0.000 1.287 428 N CA -0.459 52.603 53.050 0.019 0.000 0.911 428 N CB 0.318 38.811 38.487 0.010 0.000 1.142 428 N HN 0.602 nan 8.380 nan 0.000 0.451 429 N N -0.763 117.955 118.700 0.030 0.000 2.599 429 N HA 0.090 4.829 4.740 -0.002 0.000 0.309 429 N C -0.029 175.502 175.510 0.035 0.000 1.743 429 N CA -0.396 52.675 53.050 0.034 0.000 0.918 429 N CB 0.875 39.380 38.487 0.030 0.000 1.339 429 N HN 0.619 nan 8.380 nan 0.000 0.493 430 Q N 0.116 119.932 119.800 0.027 0.000 2.364 430 Q HA 0.173 4.511 4.340 -0.002 0.000 0.207 430 Q C 1.426 177.421 176.000 -0.007 0.000 0.970 430 Q CA 1.097 56.902 55.803 0.004 0.000 0.888 430 Q CB -0.045 28.680 28.738 -0.020 0.000 0.951 430 Q HN 0.359 nan 8.270 nan 0.000 0.469 431 M N -0.361 119.277 119.600 0.064 0.000 2.358 431 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 431 M C 1.126 177.533 176.300 0.178 0.000 1.064 431 M CA 1.212 56.621 55.300 0.181 0.000 1.093 431 M CB -0.770 31.957 32.600 0.212 0.000 1.401 431 M HN 0.195 nan 8.290 nan 0.000 0.440 432 D N 0.584 121.036 120.400 0.087 0.000 2.371 432 D HA -0.131 4.508 4.640 -0.002 0.000 0.221 432 D C 1.060 177.402 176.300 0.070 0.000 0.986 432 D CA 0.730 54.772 54.000 0.070 0.000 0.899 432 D CB 0.133 40.938 40.800 0.008 0.000 0.902 432 D HN 0.171 nan 8.370 nan 0.000 0.530 433 D N -0.814 119.599 120.400 0.023 0.000 2.347 433 D HA -0.014 4.624 4.640 -0.002 0.000 0.215 433 D C 0.092 176.375 176.300 -0.028 0.000 0.976 433 D CA 0.221 54.215 54.000 -0.009 0.000 0.884 433 D CB 0.032 40.780 40.800 -0.087 0.000 0.915 433 D HN 0.203 nan 8.370 nan 0.000 0.526 434 F N 0.550 120.532 119.950 0.052 0.000 2.378 434 F HA 0.148 4.674 4.527 -0.003 0.000 0.319 434 F C 1.256 177.082 175.800 0.044 0.000 1.155 434 F CA -0.809 57.217 58.000 0.043 0.000 1.157 434 F CB 0.713 39.733 39.000 0.033 0.000 1.252 434 F HN -0.399 nan 8.300 nan 0.000 0.550 435 S N 1.014 116.886 115.700 0.287 0.000 2.439 435 S HA 0.486 4.954 4.470 -0.002 0.000 0.282 435 S C 0.713 175.388 174.600 0.124 0.000 1.170 435 S CA -0.288 58.010 58.200 0.163 0.000 1.054 435 S CB 0.651 63.929 63.200 0.131 0.000 0.956 435 S HN 0.740 nan 8.310 nan 0.000 0.490 436 A N 5.014 127.891 122.820 0.095 0.000 1.968 436 A HA 0.227 4.546 4.320 -0.002 0.000 0.217 436 A C 0.947 178.550 177.584 0.031 0.000 1.169 436 A CA 0.875 52.946 52.037 0.056 0.000 0.638 436 A CB -0.045 18.984 19.000 0.048 0.000 0.812 436 A HN 0.752 nan 8.150 nan 0.000 0.446 437 K N -0.647 119.776 120.400 0.039 0.000 2.569 437 K HA 0.373 4.692 4.320 -0.002 0.000 0.259 437 K C -3.328 173.296 176.600 0.039 0.000 0.932 437 K CA -1.996 54.308 56.287 0.029 0.000 0.833 437 K CB 1.730 34.243 32.500 0.020 0.000 1.340 437 K HN -0.183 nan 8.250 nan 0.000 0.429 438 P HA 0.016 nan 4.420 nan 0.000 0.261 438 P C 0.357 177.685 177.300 0.047 0.000 1.183 438 P CA 1.425 64.554 63.100 0.048 0.000 0.761 438 P CB 0.553 32.278 31.700 0.041 0.000 0.785 439 G N 1.505 110.341 108.800 0.061 0.000 2.176 439 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.253 439 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.253 439 G C 0.024 174.943 174.900 0.031 0.000 0.979 439 G CA -0.101 45.028 45.100 0.049 0.000 0.641 439 G HN 0.529 nan 8.290 nan 0.000 0.530 440 V N 3.133 123.069 119.914 0.035 0.000 2.394 440 V HA 0.560 4.678 4.120 -0.002 0.000 0.282 440 V C -1.245 174.870 176.094 0.035 0.000 1.031 440 V CA -1.485 60.830 62.300 0.025 0.000 0.881 440 V CB 1.721 33.557 31.823 0.021 0.000 0.982 440 V HN 0.249 nan 8.190 nan 0.000 0.451 441 P HA 0.215 nan 4.420 nan 0.000 0.274 441 P C -0.773 176.542 177.300 0.024 0.000 1.231 441 P CA -0.262 62.858 63.100 0.034 0.000 0.790 441 P CB 1.030 32.742 31.700 0.020 0.000 0.951 442 N N 0.974 119.694 118.700 0.033 0.000 2.514 442 N HA 0.001 4.739 4.740 -0.002 0.000 0.299 442 N C 1.083 176.547 175.510 -0.077 0.000 1.292 442 N CA -0.677 52.371 53.050 -0.005 0.000 0.963 442 N CB -0.738 37.765 38.487 0.027 0.000 1.124 442 N HN 0.094 nan 8.380 nan 0.000 0.580 443 V N -0.608 119.181 119.914 -0.209 0.000 2.688 443 V HA -0.180 3.939 4.120 -0.002 0.000 0.256 443 V C 0.585 176.434 176.094 -0.409 0.000 1.084 443 V CA 1.581 63.666 62.300 -0.359 0.000 1.103 443 V CB -1.057 30.450 31.823 -0.527 0.000 0.688 443 V HN 0.564 nan 8.190 nan 0.000 0.480 444 Y N 0.011 120.324 120.300 0.021 0.000 2.485 444 Y HA 0.495 5.044 4.550 -0.002 0.000 0.260 444 Y C 1.793 177.718 175.900 0.042 0.000 1.173 444 Y CA -0.012 58.102 58.100 0.023 0.000 1.252 444 Y CB 0.026 38.498 38.460 0.020 0.000 1.123 444 Y HN 0.267 nan 8.280 nan 0.000 0.524 445 G N 0.408 109.278 108.800 0.117 0.000 2.143 445 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.249 445 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.249 445 G C -0.010 174.965 174.900 0.125 0.000 0.981 445 G CA -0.037 45.121 45.100 0.096 0.000 0.665 445 G HN 0.264 nan 8.290 nan 0.000 0.528 446 L N 0.422 121.741 121.223 0.159 0.000 2.375 446 L HA 0.695 5.034 4.340 -0.002 0.000 0.271 446 L C 1.020 177.975 176.870 0.143 0.000 1.107 446 L CA -0.848 54.094 54.840 0.170 0.000 0.806 446 L CB 1.480 43.649 42.059 0.183 0.000 1.146 446 L HN 0.270 nan 8.230 nan 0.000 0.447 447 V N -0.812 119.202 119.914 0.168 0.000 3.126 447 V HA 1.074 5.192 4.120 -0.002 0.000 0.314 447 V C -0.126 176.063 176.094 0.157 0.000 1.138 447 V CA -0.264 62.127 62.300 0.151 0.000 1.034 447 V CB 1.560 33.475 31.823 0.153 0.000 1.075 447 V HN 0.847 nan 8.190 nan 0.000 0.442 448 G N -0.889 107.991 108.800 0.133 0.000 2.706 448 G HA2 0.863 4.822 3.960 -0.002 0.000 0.307 448 G HA3 0.863 4.822 3.960 -0.002 0.000 0.307 448 G C -0.402 174.558 174.900 0.101 0.000 1.307 448 G CA 0.028 45.200 45.100 0.120 0.000 0.790 448 G HN 1.494 nan 8.290 nan 0.000 0.503 449 G N -1.422 107.430 108.800 0.087 0.000 3.255 449 G HA2 0.429 4.387 3.960 -0.002 0.000 0.161 449 G HA3 0.429 4.387 3.960 -0.002 0.000 0.161 449 G C -0.068 174.867 174.900 0.059 0.000 1.173 449 G CA 0.704 45.845 45.100 0.068 0.000 1.106 449 G HN 0.361 nan 8.290 nan 0.000 0.650 450 D N 0.807 121.235 120.400 0.046 0.000 2.123 450 D HA -0.002 4.636 4.640 -0.002 0.000 0.200 450 D C 2.700 179.029 176.300 0.048 0.000 0.976 450 D CA 1.398 55.420 54.000 0.038 0.000 0.831 450 D CB -0.443 40.373 40.800 0.027 0.000 0.974 450 D HN 0.330 nan 8.370 nan 0.000 0.469 451 A N 1.054 123.906 122.820 0.053 0.000 1.892 451 A HA -0.215 4.103 4.320 -0.002 0.000 0.218 451 A C 1.832 179.472 177.584 0.094 0.000 1.188 451 A CA 1.541 53.614 52.037 0.060 0.000 0.631 451 A CB -0.681 18.349 19.000 0.049 0.000 0.822 451 A HN 0.274 nan 8.150 nan 0.000 0.447 452 N N -0.551 118.220 118.700 0.117 0.000 2.273 452 N HA 0.367 5.106 4.740 -0.002 0.000 0.231 452 N C 0.147 175.813 175.510 0.260 0.000 1.134 452 N CA 0.162 53.329 53.050 0.196 0.000 0.856 452 N CB -0.011 38.572 38.487 0.160 0.000 1.068 452 N HN 0.454 nan 8.380 nan 0.000 0.510 453 A N 0.485 123.384 122.820 0.133 0.000 2.386 453 A HA 0.298 4.617 4.320 -0.002 0.000 0.248 453 A C 0.518 178.008 177.584 -0.157 0.000 1.082 453 A CA -0.253 51.804 52.037 0.033 0.000 0.789 453 A CB 0.627 19.623 19.000 -0.007 0.000 1.025 453 A HN 0.085 nan 8.150 nan 0.000 0.490 454 V N 1.000 120.669 119.914 -0.408 0.000 2.763 454 V HA 0.480 4.598 4.120 -0.002 0.000 0.306 454 V C 1.021 176.782 176.094 -0.555 0.000 1.059 454 V CA 1.054 62.759 62.300 -0.992 0.000 1.138 454 V CB 0.634 32.068 31.823 -0.650 0.000 0.940 454 V HN 1.281 nan 8.190 nan 0.000 0.489 455 G N 4.661 113.121 108.800 -0.567 0.000 2.720 455 G HA2 0.630 4.588 3.960 -0.002 0.000 0.295 455 G HA3 0.630 4.588 3.960 -0.002 0.000 0.295 455 G C -3.188 171.626 174.900 -0.145 0.000 1.437 455 G CA -1.018 43.942 45.100 -0.233 0.000 0.886 455 G HN 0.549 nan 8.290 nan 0.000 0.509 456 P HA 0.107 nan 4.420 nan 0.000 0.268 456 P C 0.019 177.328 177.300 0.016 0.000 1.204 456 P CA 0.127 63.213 63.100 -0.024 0.000 0.768 456 P CB 0.744 32.434 31.700 -0.018 0.000 0.842 457 N N -1.218 117.509 118.700 0.045 0.000 2.815 457 N HA -0.190 4.549 4.740 -0.002 0.000 0.247 457 N C 0.263 175.833 175.510 0.100 0.000 1.030 457 N CA 1.242 54.331 53.050 0.066 0.000 0.881 457 N CB -1.302 37.211 38.487 0.043 0.000 1.134 457 N HN 0.605 nan 8.380 nan 0.000 0.582 458 K N 1.177 121.665 120.400 0.146 0.000 2.185 458 K HA 0.268 4.586 4.320 -0.002 0.000 0.271 458 K C -0.006 176.792 176.600 0.329 0.000 1.013 458 K CA -0.291 56.132 56.287 0.227 0.000 0.943 458 K CB 0.676 33.319 32.500 0.238 0.000 0.998 458 K HN 0.046 nan 8.250 nan 0.000 0.468 459 R N 4.383 124.996 120.500 0.189 0.000 2.202 459 R HA 0.235 4.574 4.340 -0.002 0.000 0.334 459 R C -2.122 174.107 176.300 -0.118 0.000 1.036 459 R CA -1.816 54.312 56.100 0.046 0.000 0.878 459 R CB 0.817 31.127 30.300 0.017 0.000 1.067 459 R HN 0.523 nan 8.270 nan 0.000 0.457 460 P HA -0.051 nan 4.420 nan 0.000 0.268 460 P C -0.384 176.687 177.300 -0.382 0.000 1.205 460 P CA -0.484 61.999 63.100 -1.027 0.000 0.771 460 P CB 0.725 31.534 31.700 -1.485 0.000 0.858 461 L N 2.459 123.546 121.223 -0.227 0.000 2.525 461 L HA 0.122 4.460 4.340 -0.002 0.000 0.278 461 L C 0.538 177.355 176.870 -0.089 0.000 1.218 461 L CA 1.075 55.860 54.840 -0.091 0.000 0.878 461 L CB 0.019 42.066 42.059 -0.019 0.000 1.127 461 L HN 0.466 nan 8.230 nan 0.000 0.492 462 S N 2.064 117.727 115.700 -0.062 0.000 2.689 462 S HA 0.622 5.090 4.470 -0.002 0.000 0.306 462 S C 0.473 175.046 174.600 -0.046 0.000 1.104 462 S CA -0.209 57.958 58.200 -0.056 0.000 0.973 462 S CB 1.818 64.986 63.200 -0.053 0.000 1.121 462 S HN 0.713 nan 8.310 nan 0.000 0.523 463 S N 1.169 116.832 115.700 -0.062 0.000 2.603 463 S HA 0.318 4.786 4.470 -0.002 0.000 0.232 463 S C 0.208 174.766 174.600 -0.071 0.000 1.016 463 S CA -0.353 57.808 58.200 -0.065 0.000 0.976 463 S CB -0.064 63.083 63.200 -0.089 0.000 0.921 463 S HN 0.680 nan 8.310 nan 0.000 0.516 464 M N 2.245 121.807 119.600 -0.064 0.000 2.260 464 M HA 0.045 4.524 4.480 -0.002 0.000 0.348 464 M C -0.303 175.968 176.300 -0.049 0.000 1.342 464 M CA 0.702 55.971 55.300 -0.052 0.000 1.040 464 M CB 0.140 32.726 32.600 -0.024 0.000 1.810 464 M HN -0.045 nan 8.290 nan 0.000 0.453 465 S N 4.307 119.966 115.700 -0.067 0.000 2.204 465 S HA 0.292 4.760 4.470 -0.002 0.000 0.178 465 S C -2.397 172.143 174.600 -0.100 0.000 1.493 465 S CA -1.091 57.064 58.200 -0.075 0.000 1.266 465 S CB 0.119 63.269 63.200 -0.084 0.000 1.232 465 S HN 0.483 nan 8.310 nan 0.000 0.406 466 P HA 0.200 nan 4.420 nan 0.000 0.267 466 P C -0.490 176.786 177.300 -0.040 0.000 1.205 466 P CA 0.267 63.359 63.100 -0.014 0.000 0.765 466 P CB 0.683 32.426 31.700 0.072 0.000 0.828 467 T N 3.845 118.361 114.554 -0.063 0.000 2.909 467 T HA 0.621 4.969 4.350 -0.002 0.000 0.299 467 T C -0.109 174.577 174.700 -0.023 0.000 1.073 467 T CA -0.362 61.711 62.100 -0.045 0.000 0.999 467 T CB 1.131 69.959 68.868 -0.067 0.000 1.098 467 T HN 0.234 nan 8.240 nan 0.000 0.477 468 I N 2.028 122.597 120.570 -0.002 0.000 2.499 468 I HA 0.503 4.672 4.170 -0.002 0.000 0.288 468 I C -0.843 175.302 176.117 0.046 0.000 1.048 468 I CA -1.035 60.276 61.300 0.018 0.000 1.062 468 I CB 2.144 40.158 38.000 0.024 0.000 1.238 468 I HN 0.276 nan 8.210 nan 0.000 0.426 469 V N 6.740 126.706 119.914 0.087 0.000 2.483 469 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 469 V C -0.107 176.128 176.094 0.235 0.000 1.035 469 V CA -0.729 61.671 62.300 0.166 0.000 0.896 469 V CB 2.024 34.003 31.823 0.260 0.000 0.986 469 V HN 0.369 nan 8.190 nan 0.000 0.447 470 V N 4.636 124.648 119.914 0.164 0.000 2.435 470 V HA 0.511 4.630 4.120 -0.002 0.000 0.290 470 V C -0.058 176.064 176.094 0.047 0.000 1.030 470 V CA -0.702 61.673 62.300 0.127 0.000 0.881 470 V CB 1.603 33.462 31.823 0.059 0.000 0.983 470 V HN 0.876 nan 8.190 nan 0.000 0.445 471 K N 3.111 123.505 120.400 -0.009 0.000 2.397 471 K HA 0.343 4.661 4.320 -0.002 0.000 0.253 471 K C -0.502 176.002 176.600 -0.159 0.000 0.932 471 K CA -0.506 55.630 56.287 -0.251 0.000 0.795 471 K CB 1.148 33.188 32.500 -0.766 0.000 1.159 471 K HN 0.742 nan 8.250 nan 0.000 0.424 472 D N 3.314 123.624 120.400 -0.150 0.000 2.751 472 D HA -0.196 4.443 4.640 -0.002 0.000 0.233 472 D C 0.607 176.878 176.300 -0.049 0.000 1.149 472 D CA 1.775 55.718 54.000 -0.095 0.000 0.682 472 D CB -1.058 39.683 40.800 -0.099 0.000 1.068 472 D HN 1.110 nan 8.370 nan 0.000 0.429 473 G N -0.597 108.181 108.800 -0.035 0.000 2.162 473 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.260 473 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.260 473 G C 0.255 175.160 174.900 0.010 0.000 0.976 473 G CA 1.009 46.103 45.100 -0.011 0.000 0.655 473 G HN 0.509 nan 8.290 nan 0.000 0.533 474 K N 0.105 120.518 120.400 0.023 0.000 2.375 474 K HA 0.549 4.868 4.320 -0.002 0.000 0.249 474 K C -0.027 176.636 176.600 0.106 0.000 0.942 474 K CA -0.703 55.617 56.287 0.055 0.000 0.806 474 K CB 1.518 34.053 32.500 0.058 0.000 1.227 474 K HN 0.026 nan 8.250 nan 0.000 0.430 475 T N 1.481 116.097 114.554 0.103 0.000 2.866 475 T HA -0.085 4.264 4.350 -0.002 0.000 0.293 475 T C -0.064 174.768 174.700 0.220 0.000 1.005 475 T CA 0.611 62.788 62.100 0.129 0.000 1.162 475 T CB 0.135 69.050 68.868 0.079 0.000 0.968 475 T HN 0.649 nan 8.240 nan 0.000 0.530 476 W N 4.374 125.681 121.300 0.011 0.000 3.638 476 W HA 0.502 5.161 4.660 -0.002 0.000 0.226 476 W C -0.736 175.797 176.519 0.023 0.000 1.065 476 W CA -0.236 57.120 57.345 0.018 0.000 1.751 476 W CB 0.269 29.732 29.460 0.006 0.000 0.873 476 W HN 0.483 nan 8.180 nan 0.000 0.786 477 L N 1.723 122.888 121.223 -0.097 0.000 2.409 477 L HA 0.654 4.992 4.340 -0.002 0.000 0.272 477 L C -1.496 175.314 176.870 -0.100 0.000 0.980 477 L CA -0.993 53.673 54.840 -0.289 0.000 0.826 477 L CB 1.912 43.698 42.059 -0.454 0.000 1.268 477 L HN -0.228 nan 8.230 nan 0.000 0.407 478 V N 4.460 124.321 119.914 -0.087 0.000 2.378 478 V HA 0.788 4.907 4.120 -0.002 0.000 0.288 478 V C 0.017 176.101 176.094 -0.015 0.000 1.016 478 V CA -0.183 62.103 62.300 -0.023 0.000 0.840 478 V CB 1.231 33.058 31.823 0.006 0.000 0.994 478 V HN 0.926 nan 8.190 nan 0.000 0.431 479 T N 2.615 117.150 114.554 -0.031 0.000 2.681 479 T HA 0.924 5.273 4.350 -0.002 0.000 0.296 479 T C -0.423 174.039 174.700 -0.397 0.000 1.157 479 T CA 0.207 62.245 62.100 -0.103 0.000 1.025 479 T CB 2.025 70.812 68.868 -0.134 0.000 1.441 479 T HN 1.364 nan 8.240 nan 0.000 0.504 480 G N 0.297 108.670 108.800 -0.712 0.000 2.321 480 G HA2 0.507 4.466 3.960 -0.002 0.000 0.298 480 G HA3 0.507 4.466 3.960 -0.002 0.000 0.298 480 G C -1.140 173.328 174.900 -0.720 0.000 1.385 480 G CA 0.454 44.863 45.100 -1.151 0.000 0.856 480 G HN 1.275 nan 8.290 nan 0.000 0.584 481 S N -0.342 115.126 115.700 -0.386 0.000 2.611 481 S HA 0.815 5.283 4.470 -0.002 0.000 0.270 481 S C -3.101 171.464 174.600 -0.058 0.000 1.131 481 S CA -0.187 57.943 58.200 -0.117 0.000 0.826 481 S CB 2.082 65.212 63.200 -0.117 0.000 1.095 481 S HN 0.667 nan 8.310 nan 0.000 0.461 482 P HA 0.652 nan 4.420 nan 0.000 0.297 482 P C 0.349 177.589 177.300 -0.099 0.000 1.307 482 P CA 0.392 63.464 63.100 -0.047 0.000 0.773 482 P CB 0.952 32.641 31.700 -0.019 0.000 1.265 483 G N -2.724 105.991 108.800 -0.142 0.000 2.276 483 G HA2 0.181 4.139 3.960 -0.002 0.000 0.177 483 G HA3 0.181 4.139 3.960 -0.002 0.000 0.177 483 G C 0.617 175.311 174.900 -0.342 0.000 1.017 483 G CA 0.466 45.453 45.100 -0.189 0.000 0.750 483 G HN 0.854 nan 8.290 nan 0.000 0.506 484 G N 0.719 109.217 108.800 -0.503 0.000 2.660 484 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.321 484 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.321 484 G C 1.910 176.470 174.900 -0.567 0.000 1.246 484 G CA 2.808 47.310 45.100 -0.997 0.000 1.000 484 G HN 2.014 nan 8.290 nan 0.000 0.550 485 S N 0.171 115.582 115.700 -0.482 0.000 2.442 485 S HA -0.049 4.419 4.470 -0.002 0.000 0.236 485 S C 2.078 176.623 174.600 -0.091 0.000 1.007 485 S CA 1.915 60.036 58.200 -0.131 0.000 0.965 485 S CB -0.099 63.142 63.200 0.069 0.000 0.773 485 S HN 0.663 nan 8.310 nan 0.000 0.504 486 R N 0.781 121.120 120.500 -0.268 0.000 2.299 486 R HA 0.427 4.765 4.340 -0.002 0.000 0.197 486 R C 1.776 177.971 176.300 -0.175 0.000 0.971 486 R CA 0.388 56.274 56.100 -0.356 0.000 1.030 486 R CB -0.726 29.271 30.300 -0.505 0.000 0.932 486 R HN 0.491 nan 8.270 nan 0.000 0.477 487 I N 0.182 120.658 120.570 -0.156 0.000 2.163 487 I HA -0.323 3.845 4.170 -0.002 0.000 0.243 487 I C 1.839 177.903 176.117 -0.088 0.000 1.085 487 I CA 1.519 62.743 61.300 -0.125 0.000 1.347 487 I CB -0.268 37.655 38.000 -0.129 0.000 1.044 487 I HN 0.112 nan 8.210 nan 0.000 0.408 488 I N 0.635 121.173 120.570 -0.054 0.000 2.163 488 I HA -0.333 3.835 4.170 -0.002 0.000 0.243 488 I C 2.758 178.858 176.117 -0.028 0.000 1.085 488 I CA 2.243 63.523 61.300 -0.032 0.000 1.347 488 I CB -0.703 37.295 38.000 -0.003 0.000 1.044 488 I HN 0.418 nan 8.210 nan 0.000 0.408 489 T N -3.224 111.337 114.554 0.011 0.000 2.904 489 T HA -0.092 4.256 4.350 -0.002 0.000 0.267 489 T C 1.808 176.461 174.700 -0.078 0.000 1.059 489 T CA 1.507 63.596 62.100 -0.018 0.000 1.137 489 T CB -0.656 68.271 68.868 0.098 0.000 0.879 489 T HN 0.199 nan 8.240 nan 0.000 0.467 490 T N 1.882 116.391 114.554 -0.074 0.000 2.737 490 T HA -0.020 4.328 4.350 -0.002 0.000 0.265 490 T C 2.105 176.756 174.700 -0.083 0.000 1.038 490 T CA 1.255 63.305 62.100 -0.082 0.000 1.144 490 T CB -0.529 68.286 68.868 -0.089 0.000 0.866 490 T HN 0.242 nan 8.240 nan 0.000 0.434 491 V N 1.609 121.467 119.914 -0.093 0.000 2.427 491 V HA -0.087 4.032 4.120 -0.002 0.000 0.248 491 V C 2.387 178.435 176.094 -0.076 0.000 1.051 491 V CA 1.198 63.438 62.300 -0.099 0.000 1.048 491 V CB -0.672 31.082 31.823 -0.115 0.000 0.666 491 V HN 0.341 nan 8.190 nan 0.000 0.456 492 L N 0.244 121.426 121.223 -0.069 0.000 2.012 492 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 492 L C 2.455 179.291 176.870 -0.056 0.000 1.073 492 L CA 2.066 56.870 54.840 -0.060 0.000 0.748 492 L CB -0.660 41.360 42.059 -0.064 0.000 0.891 492 L HN 0.342 nan 8.230 nan 0.000 0.431 493 Q N -1.572 118.189 119.800 -0.064 0.000 2.170 493 Q HA -0.181 4.158 4.340 -0.002 0.000 0.203 493 Q C 2.131 178.130 176.000 -0.002 0.000 0.976 493 Q CA 1.557 57.347 55.803 -0.023 0.000 0.858 493 Q CB -0.185 28.537 28.738 -0.027 0.000 0.907 493 Q HN 0.478 nan 8.270 nan 0.000 0.433 494 M N -0.215 119.366 119.600 -0.030 0.000 2.117 494 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 494 M C 2.213 178.488 176.300 -0.041 0.000 1.065 494 M CA 1.160 56.438 55.300 -0.038 0.000 1.114 494 M CB -0.628 31.930 32.600 -0.069 0.000 1.361 494 M HN 0.102 nan 8.290 nan 0.000 0.408 495 V N -0.608 119.282 119.914 -0.040 0.000 2.307 495 V HA -0.186 3.932 4.120 -0.002 0.000 0.245 495 V C 2.562 178.640 176.094 -0.026 0.000 1.045 495 V CA 1.250 63.541 62.300 -0.015 0.000 1.024 495 V CB -0.725 31.092 31.823 -0.010 0.000 0.651 495 V HN 0.188 nan 8.190 nan 0.000 0.449 496 V N 0.744 120.614 119.914 -0.073 0.000 2.343 496 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 496 V C 2.356 178.262 176.094 -0.314 0.000 1.051 496 V CA 2.101 64.285 62.300 -0.193 0.000 1.036 496 V CB -0.881 30.835 31.823 -0.178 0.000 0.654 496 V HN 0.557 nan 8.190 nan 0.000 0.451 497 N N 0.240 118.875 118.700 -0.107 0.000 2.149 497 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 497 N C 2.079 177.621 175.510 0.055 0.000 1.019 497 N CA 1.797 54.887 53.050 0.066 0.000 0.857 497 N CB -0.389 38.193 38.487 0.158 0.000 0.997 497 N HN 0.421 nan 8.380 nan 0.000 0.426 498 S N 0.404 116.122 115.700 0.031 0.000 2.357 498 S HA 0.044 4.512 4.470 -0.002 0.000 0.221 498 S C 1.893 176.644 174.600 0.252 0.000 1.031 498 S CA 0.580 58.843 58.200 0.105 0.000 0.982 498 S CB 0.012 63.206 63.200 -0.011 0.000 0.853 498 S HN 0.134 nan 8.310 nan 0.000 0.458 499 I N 2.044 122.715 120.570 0.169 0.000 2.270 499 I HA -0.052 4.117 4.170 -0.002 0.000 0.239 499 I C 1.924 178.033 176.117 -0.013 0.000 1.080 499 I CA 1.235 62.598 61.300 0.104 0.000 1.383 499 I CB -0.447 37.586 38.000 0.056 0.000 1.097 499 I HN 0.113 nan 8.210 nan 0.000 0.420 500 D N -0.409 119.898 120.400 -0.154 0.000 2.162 500 D HA -0.118 4.520 4.640 -0.002 0.000 0.203 500 D C 1.762 178.040 176.300 -0.037 0.000 0.967 500 D CA 1.455 55.333 54.000 -0.204 0.000 0.840 500 D CB -0.058 40.471 40.800 -0.451 0.000 0.972 500 D HN 0.336 nan 8.370 nan 0.000 0.482 501 Y N -0.031 120.311 120.300 0.070 0.000 2.457 501 Y HA 0.340 4.889 4.550 -0.002 0.000 0.263 501 Y C 1.782 177.717 175.900 0.057 0.000 1.164 501 Y CA -0.468 57.668 58.100 0.060 0.000 1.274 501 Y CB -0.234 38.264 38.460 0.063 0.000 1.097 501 Y HN -0.065 nan 8.280 nan 0.000 0.523 502 G N 1.256 110.162 108.800 0.177 0.000 2.283 502 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.280 502 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.280 502 G C 0.023 174.997 174.900 0.123 0.000 1.029 502 G CA 0.190 45.376 45.100 0.144 0.000 0.840 502 G HN 0.323 nan 8.290 nan 0.000 0.505 503 L N 0.293 121.594 121.223 0.130 0.000 2.397 503 L HA 0.296 4.634 4.340 -0.002 0.000 0.271 503 L C 1.077 177.964 176.870 0.027 0.000 1.148 503 L CA -0.727 54.162 54.840 0.081 0.000 0.825 503 L CB 0.479 42.597 42.059 0.100 0.000 1.117 503 L HN 0.495 nan 8.230 nan 0.000 0.456 504 N N 1.199 119.894 118.700 -0.008 0.000 2.354 504 N HA -0.013 4.726 4.740 -0.002 0.000 0.246 504 N C 0.640 176.111 175.510 -0.065 0.000 1.285 504 N CA -0.488 52.523 53.050 -0.065 0.000 0.925 504 N CB 0.682 39.118 38.487 -0.085 0.000 1.174 504 N HN 0.353 nan 8.380 nan 0.000 0.478 505 V N -0.036 119.818 119.914 -0.100 0.000 2.453 505 V HA -0.250 3.869 4.120 -0.002 0.000 0.252 505 V C 2.087 178.159 176.094 -0.037 0.000 1.068 505 V CA 2.580 64.829 62.300 -0.085 0.000 1.070 505 V CB -1.314 30.457 31.823 -0.087 0.000 0.664 505 V HN 0.855 nan 8.190 nan 0.000 0.461 506 A N -0.946 121.865 122.820 -0.016 0.000 1.897 506 A HA -0.170 4.148 4.320 -0.002 0.000 0.215 506 A C 2.045 179.627 177.584 -0.003 0.000 1.181 506 A CA 1.551 53.587 52.037 -0.002 0.000 0.620 506 A CB -0.482 18.524 19.000 0.010 0.000 0.821 506 A HN 0.659 nan 8.150 nan 0.000 0.443 507 E N -0.091 120.108 120.200 -0.002 0.000 2.077 507 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 507 E C 2.276 178.887 176.600 0.017 0.000 0.989 507 E CA 0.997 57.401 56.400 0.007 0.000 0.800 507 E CB -0.279 29.429 29.700 0.014 0.000 0.746 507 E HN 0.606 nan 8.360 nan 0.000 0.452 508 A N 0.690 123.519 122.820 0.015 0.000 1.933 508 A HA -0.163 4.155 4.320 -0.002 0.000 0.218 508 A C 2.325 179.918 177.584 0.015 0.000 1.175 508 A CA 1.755 53.809 52.037 0.028 0.000 0.628 508 A CB -0.677 18.324 19.000 0.001 0.000 0.814 508 A HN 0.166 nan 8.150 nan 0.000 0.444 509 T N 0.359 114.911 114.554 -0.002 0.000 2.812 509 T HA -0.074 4.275 4.350 -0.002 0.000 0.264 509 T C 1.682 176.380 174.700 -0.003 0.000 1.042 509 T CA 1.273 63.369 62.100 -0.006 0.000 1.140 509 T CB -0.308 68.555 68.868 -0.008 0.000 0.870 509 T HN 0.532 nan 8.240 nan 0.000 0.445 510 N N 1.188 119.885 118.700 -0.004 0.000 2.463 510 N HA 0.165 4.904 4.740 -0.002 0.000 0.181 510 N C 0.689 176.185 175.510 -0.024 0.000 1.078 510 N CA -0.079 52.964 53.050 -0.013 0.000 0.902 510 N CB 0.086 38.565 38.487 -0.013 0.000 0.970 510 N HN 0.329 nan 8.380 nan 0.000 0.451 511 A N 2.903 125.717 122.820 -0.010 0.000 2.445 511 A HA 0.233 4.552 4.320 -0.002 0.000 0.242 511 A C -1.922 175.638 177.584 -0.042 0.000 1.075 511 A CA -0.858 51.167 52.037 -0.021 0.000 0.777 511 A CB -0.129 18.894 19.000 0.039 0.000 1.013 511 A HN 0.033 nan 8.150 nan 0.000 0.493 512 P HA 0.294 nan 4.420 nan 0.000 0.272 512 P C -0.767 176.579 177.300 0.077 0.000 1.230 512 P CA -0.011 62.954 63.100 -0.225 0.000 0.788 512 P CB 0.686 31.918 31.700 -0.780 0.000 0.949 513 R N 1.009 121.646 120.500 0.227 0.000 2.740 513 R HA 0.682 5.021 4.340 -0.002 0.000 0.282 513 R C -0.293 176.353 176.300 0.577 0.000 0.969 513 R CA -0.621 55.698 56.100 0.365 0.000 0.918 513 R CB 1.293 31.671 30.300 0.130 0.000 1.175 513 R HN 0.497 nan 8.270 nan 0.000 0.464 514 F N -1.008 119.127 119.950 0.308 0.000 2.640 514 F HA 0.711 5.236 4.527 -0.002 0.000 0.324 514 F C -0.761 175.165 175.800 0.210 0.000 1.077 514 F CA -1.209 56.901 58.000 0.183 0.000 0.965 514 F CB 1.587 40.549 39.000 -0.064 0.000 1.351 514 F HN 0.582 nan 8.300 nan 0.000 0.487 515 H N -0.072 119.074 119.070 0.126 0.000 3.123 515 H HA 0.394 4.948 4.556 -0.003 0.000 0.346 515 H C -2.334 173.068 175.328 0.123 0.000 1.138 515 H CA -0.537 55.525 56.048 0.023 0.000 1.273 515 H CB 1.253 31.010 29.762 -0.009 0.000 1.926 515 H HN 0.928 nan 8.280 nan 0.000 0.524 516 H N 4.156 122.938 119.070 -0.480 0.000 2.840 516 H HA 0.181 4.736 4.556 -0.002 0.000 0.340 516 H C -0.876 174.186 175.328 -0.443 0.000 1.004 516 H CA -0.437 55.416 56.048 -0.325 0.000 1.288 516 H CB 1.780 31.509 29.762 -0.056 0.000 1.607 516 H HN 0.890 nan 8.280 nan 0.000 0.522 517 Q N 3.914 123.610 119.800 -0.174 0.000 2.206 517 Q HA 0.146 4.484 4.340 -0.002 0.000 0.265 517 Q C 0.492 176.715 176.000 0.371 0.000 0.866 517 Q CA -0.604 55.236 55.803 0.062 0.000 1.073 517 Q CB 0.558 29.357 28.738 0.103 0.000 1.165 517 Q HN 0.740 nan 8.270 nan 0.000 0.465 518 W N 0.902 122.382 121.300 0.300 0.000 0.649 518 W HA -0.347 4.312 4.660 -0.001 0.000 0.221 518 W C -1.319 175.302 176.519 0.170 0.000 1.002 518 W CA 1.614 59.083 57.345 0.205 0.000 0.879 518 W CB -1.150 28.358 29.460 0.080 0.000 1.806 518 W HN 0.277 nan 8.180 nan 0.000 0.496 519 L N 2.211 123.460 121.223 0.043 0.000 2.381 519 L HA 0.434 4.772 4.340 -0.002 0.000 0.274 519 L C -1.686 175.167 176.870 -0.028 0.000 0.988 519 L CA -2.049 52.674 54.840 -0.194 0.000 0.824 519 L CB 1.783 43.575 42.059 -0.446 0.000 1.263 519 L HN -0.220 nan 8.230 nan 0.000 0.410 520 P HA -0.005 nan 4.420 nan 0.000 0.272 520 P C -0.913 176.321 177.300 -0.110 0.000 1.223 520 P CA -0.311 62.733 63.100 -0.094 0.000 0.784 520 P CB 1.068 32.731 31.700 -0.061 0.000 0.923 521 D N 1.770 122.119 120.400 -0.084 0.000 2.455 521 D HA 0.080 4.719 4.640 -0.002 0.000 0.234 521 D C -0.130 176.142 176.300 -0.047 0.000 1.224 521 D CA 0.189 54.198 54.000 0.014 0.000 0.999 521 D CB -0.414 40.408 40.800 0.037 0.000 1.072 521 D HN 0.428 nan 8.370 nan 0.000 0.514 522 E N 1.655 121.670 120.200 -0.309 0.000 2.372 522 E HA 0.266 4.614 4.350 -0.002 0.000 0.279 522 E C -1.324 175.022 176.600 -0.424 0.000 0.946 522 E CA -0.993 55.272 56.400 -0.224 0.000 0.769 522 E CB 0.942 30.568 29.700 -0.124 0.000 1.230 522 E HN 0.147 nan 8.360 nan 0.000 0.442 523 L N 3.229 124.401 121.223 -0.085 0.000 2.288 523 L HA 0.398 4.736 4.340 -0.002 0.000 0.283 523 L C -0.021 176.875 176.870 0.044 0.000 1.072 523 L CA -0.664 54.200 54.840 0.040 0.000 0.862 523 L CB 0.313 42.449 42.059 0.128 0.000 1.245 523 L HN 0.621 nan 8.230 nan 0.000 0.432 524 R N 4.304 124.844 120.500 0.067 0.000 2.442 524 R HA 0.468 4.807 4.340 -0.002 0.000 0.291 524 R C -0.997 175.422 176.300 0.198 0.000 1.069 524 R CA -0.271 55.906 56.100 0.129 0.000 1.022 524 R CB 0.976 31.383 30.300 0.179 0.000 0.976 524 R HN 0.500 nan 8.270 nan 0.000 0.443 525 V N 0.033 120.058 119.914 0.185 0.000 3.078 525 V HA 0.558 4.677 4.120 -0.002 0.000 0.311 525 V C -0.647 175.613 176.094 0.276 0.000 1.138 525 V CA -1.034 61.438 62.300 0.286 0.000 1.007 525 V CB 2.042 34.007 31.823 0.236 0.000 1.045 525 V HN 0.864 nan 8.190 nan 0.000 0.432 526 E N 0.845 121.260 120.200 0.358 0.000 2.267 526 E HA 0.458 4.806 4.350 -0.002 0.000 0.258 526 E C -0.689 176.009 176.600 0.164 0.000 1.074 526 E CA -1.018 55.498 56.400 0.192 0.000 0.915 526 E CB 1.262 31.036 29.700 0.124 0.000 1.186 526 E HN 0.666 nan 8.360 nan 0.000 0.439 527 K N -0.289 120.149 120.400 0.063 0.000 2.319 527 K HA 0.279 4.597 4.320 -0.002 0.000 0.265 527 K C 0.593 177.144 176.600 -0.083 0.000 1.000 527 K CA 0.667 56.970 56.287 0.025 0.000 0.943 527 K CB 0.581 33.084 32.500 0.006 0.000 0.950 527 K HN 0.788 nan 8.250 nan 0.000 0.485 528 G N 1.167 109.902 108.800 -0.109 0.000 2.296 528 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.188 528 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.188 528 G C -0.464 174.222 174.900 -0.357 0.000 1.000 528 G CA -0.722 44.221 45.100 -0.262 0.000 0.672 528 G HN 0.387 nan 8.290 nan 0.000 0.483 529 F N 2.183 122.142 119.950 0.014 0.000 2.385 529 F HA 0.725 5.250 4.527 -0.003 0.000 0.336 529 F C 1.118 176.911 175.800 -0.011 0.000 1.100 529 F CA -0.291 57.707 58.000 -0.003 0.000 1.116 529 F CB 1.815 40.809 39.000 -0.010 0.000 1.166 529 F HN 0.040 nan 8.300 nan 0.000 0.511 530 S N 3.357 119.157 115.700 0.167 0.000 2.549 530 S HA 0.100 4.569 4.470 -0.002 0.000 0.286 530 S C -1.599 173.045 174.600 0.073 0.000 1.314 530 S CA -1.016 57.233 58.200 0.082 0.000 1.062 530 S CB 0.785 64.016 63.200 0.052 0.000 0.865 530 S HN 0.368 nan 8.310 nan 0.000 0.498 531 P HA -0.067 nan 4.420 nan 0.000 0.218 531 P C 0.711 178.023 177.300 0.020 0.000 1.148 531 P CA 0.945 64.065 63.100 0.034 0.000 0.822 531 P CB 0.093 31.807 31.700 0.024 0.000 0.784 532 D N -1.446 118.963 120.400 0.016 0.000 2.144 532 D HA -0.091 4.547 4.640 -0.002 0.000 0.200 532 D C 1.766 178.065 176.300 -0.003 0.000 0.978 532 D CA 1.383 55.386 54.000 0.005 0.000 0.833 532 D CB -0.802 39.999 40.800 0.003 0.000 0.961 532 D HN 0.162 nan 8.370 nan 0.000 0.470 533 T N 1.411 115.967 114.554 0.003 0.000 2.812 533 T HA -0.011 4.337 4.350 -0.002 0.000 0.264 533 T C 2.254 176.926 174.700 -0.047 0.000 1.042 533 T CA 0.406 62.493 62.100 -0.022 0.000 1.140 533 T CB -0.158 68.707 68.868 -0.004 0.000 0.870 533 T HN 0.103 nan 8.240 nan 0.000 0.445 534 L N 1.239 122.449 121.223 -0.023 0.000 2.131 534 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 534 L C 2.640 179.492 176.870 -0.030 0.000 1.092 534 L CA 1.365 56.184 54.840 -0.037 0.000 0.759 534 L CB -0.550 41.512 42.059 0.005 0.000 0.903 534 L HN 0.412 nan 8.230 nan 0.000 0.435 535 K N 0.560 120.950 120.400 -0.017 0.000 2.155 535 K HA -0.121 4.198 4.320 -0.002 0.000 0.203 535 K C 1.978 178.564 176.600 -0.022 0.000 1.052 535 K CA 1.150 57.428 56.287 -0.014 0.000 0.948 535 K CB -0.305 32.191 32.500 -0.007 0.000 0.728 535 K HN 0.225 nan 8.250 nan 0.000 0.448 536 L N 1.034 122.239 121.223 -0.030 0.000 2.093 536 L HA -0.093 4.245 4.340 -0.002 0.000 0.208 536 L C 2.494 179.337 176.870 -0.045 0.000 1.085 536 L CA 0.903 55.722 54.840 -0.035 0.000 0.755 536 L CB -0.371 41.664 42.059 -0.039 0.000 0.904 536 L HN 0.188 nan 8.230 nan 0.000 0.435 537 L N -0.546 120.638 121.223 -0.064 0.000 2.093 537 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 537 L C 2.520 179.364 176.870 -0.045 0.000 1.085 537 L CA 1.241 56.036 54.840 -0.075 0.000 0.755 537 L CB -0.390 41.598 42.059 -0.120 0.000 0.904 537 L HN 0.289 nan 8.230 nan 0.000 0.435 538 E N 0.036 120.216 120.200 -0.033 0.000 2.106 538 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 538 E C 2.259 178.851 176.600 -0.014 0.000 0.984 538 E CA 1.022 57.411 56.400 -0.018 0.000 0.806 538 E CB -0.126 29.567 29.700 -0.012 0.000 0.750 538 E HN 0.492 nan 8.360 nan 0.000 0.458 539 A N 1.574 124.384 122.820 -0.017 0.000 2.015 539 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 539 A C 1.837 179.412 177.584 -0.014 0.000 1.163 539 A CA 1.090 53.119 52.037 -0.014 0.000 0.646 539 A CB -0.163 18.828 19.000 -0.014 0.000 0.806 539 A HN 0.032 nan 8.150 nan 0.000 0.448 540 K N -1.628 118.760 120.400 -0.020 0.000 2.459 540 K HA 0.184 4.502 4.320 -0.002 0.000 0.193 540 K C 1.109 177.702 176.600 -0.012 0.000 1.030 540 K CA 0.526 56.802 56.287 -0.019 0.000 1.026 540 K CB 0.014 32.497 32.500 -0.029 0.000 0.809 540 K HN 0.637 nan 8.250 nan 0.000 0.504 541 G N 0.712 109.508 108.800 -0.008 0.000 2.184 541 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.206 541 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.206 541 G C -0.165 174.742 174.900 0.011 0.000 0.995 541 G CA -0.491 44.610 45.100 0.001 0.000 0.651 541 G HN 0.117 nan 8.290 nan 0.000 0.511 542 Q N 0.493 120.297 119.800 0.007 0.000 2.364 542 Q HA 0.334 4.673 4.340 -0.002 0.000 0.267 542 Q C 0.074 176.092 176.000 0.029 0.000 0.999 542 Q CA 0.275 56.095 55.803 0.029 0.000 0.886 542 Q CB 0.828 29.570 28.738 0.008 0.000 1.243 542 Q HN 0.197 nan 8.270 nan 0.000 0.415 543 K N 2.344 122.775 120.400 0.052 0.000 2.290 543 K HA 0.252 4.570 4.320 -0.002 0.000 0.250 543 K C -0.652 175.961 176.600 0.021 0.000 1.092 543 K CA -0.488 55.817 56.287 0.030 0.000 1.006 543 K CB 0.302 32.820 32.500 0.031 0.000 1.549 543 K HN 0.295 nan 8.250 nan 0.000 0.436 544 V N 1.895 121.816 119.914 0.012 0.000 2.529 544 V HA 0.207 4.326 4.120 -0.002 0.000 0.292 544 V C 0.515 176.619 176.094 0.017 0.000 1.028 544 V CA -0.401 61.905 62.300 0.009 0.000 1.074 544 V CB 0.757 32.578 31.823 -0.004 0.000 0.958 544 V HN 0.658 nan 8.190 nan 0.000 0.481 545 A N 5.950 128.786 122.820 0.027 0.000 2.340 545 A HA 0.690 5.009 4.320 -0.002 0.000 0.297 545 A C -0.916 176.702 177.584 0.056 0.000 1.195 545 A CA -0.595 51.461 52.037 0.033 0.000 0.769 545 A CB 1.004 20.016 19.000 0.020 0.000 1.163 545 A HN 0.796 nan 8.150 nan 0.000 0.472 546 L N 2.981 124.238 121.223 0.058 0.000 2.315 546 L HA 0.479 4.818 4.340 -0.002 0.000 0.283 546 L C 0.048 176.956 176.870 0.063 0.000 1.089 546 L CA 0.903 55.788 54.840 0.075 0.000 0.833 546 L CB -0.055 42.044 42.059 0.067 0.000 1.170 546 L HN 0.736 nan 8.230 nan 0.000 0.442 547 K N 2.985 123.428 120.400 0.072 0.000 2.263 547 K HA 0.371 4.690 4.320 -0.002 0.000 0.249 547 K C -0.853 175.779 176.600 0.052 0.000 1.076 547 K CA -1.079 55.241 56.287 0.055 0.000 0.884 547 K CB 1.174 33.706 32.500 0.053 0.000 1.394 547 K HN 0.556 nan 8.250 nan 0.000 0.476 548 E N 0.664 120.887 120.200 0.038 0.000 2.459 548 E HA 0.052 4.401 4.350 -0.002 0.000 0.264 548 E C -0.618 175.999 176.600 0.029 0.000 1.055 548 E CA -0.200 56.218 56.400 0.030 0.000 0.957 548 E CB 0.647 30.360 29.700 0.023 0.000 0.952 548 E HN 0.538 nan 8.360 nan 0.000 0.448 549 A N 4.015 126.848 122.820 0.022 0.000 2.520 549 A HA 0.137 4.455 4.320 -0.002 0.000 0.235 549 A C -0.102 177.485 177.584 0.004 0.000 1.065 549 A CA 0.505 52.553 52.037 0.017 0.000 0.764 549 A CB 0.189 19.194 19.000 0.009 0.000 1.002 549 A HN 0.636 nan 8.150 nan 0.000 0.502 550 M N 2.154 121.753 119.600 -0.001 0.000 2.167 550 M HA 0.528 5.007 4.480 -0.002 0.000 0.333 550 M C 0.615 176.893 176.300 -0.037 0.000 1.030 550 M CA 0.635 55.916 55.300 -0.032 0.000 0.963 550 M CB 1.495 34.065 32.600 -0.050 0.000 1.589 550 M HN 1.436 nan 8.290 nan 0.000 0.431 551 G N 1.870 110.642 108.800 -0.048 0.000 2.760 551 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.246 551 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.246 551 G C -0.613 174.273 174.900 -0.023 0.000 1.359 551 G CA -0.270 44.803 45.100 -0.045 0.000 0.861 551 G HN 0.776 nan 8.290 nan 0.000 0.541 552 S N -0.223 115.468 115.700 -0.015 0.000 2.479 552 S HA 0.579 5.048 4.470 -0.002 0.000 0.169 552 S C 0.135 174.747 174.600 0.020 0.000 1.181 552 S CA 0.834 59.038 58.200 0.007 0.000 1.169 552 S CB -0.278 62.934 63.200 0.019 0.000 1.384 552 S HN 2.023 nan 8.310 nan 0.000 0.412 553 T N 2.273 116.828 114.554 0.002 0.000 2.884 553 T HA 0.560 4.909 4.350 -0.002 0.000 0.298 553 T C -0.507 174.221 174.700 0.047 0.000 0.998 553 T CA -0.489 61.610 62.100 -0.001 0.000 1.124 553 T CB 1.022 69.870 68.868 -0.035 0.000 0.931 553 T HN 0.442 nan 8.240 nan 0.000 0.531 554 Q N 2.326 122.192 119.800 0.110 0.000 2.397 554 Q HA 0.455 4.793 4.340 -0.002 0.000 0.260 554 Q C -1.039 175.040 176.000 0.131 0.000 1.002 554 Q CA -0.434 55.447 55.803 0.130 0.000 0.716 554 Q CB 2.036 30.882 28.738 0.180 0.000 1.258 554 Q HN 0.849 nan 8.270 nan 0.000 0.477 555 S N 2.030 117.763 115.700 0.055 0.000 2.634 555 S HA 0.748 5.216 4.470 -0.002 0.000 0.296 555 S C -0.324 174.278 174.600 0.003 0.000 1.104 555 S CA -0.737 57.475 58.200 0.020 0.000 0.920 555 S CB 1.670 64.848 63.200 -0.036 0.000 1.111 555 S HN 0.392 nan 8.310 nan 0.000 0.493 556 I N 1.926 122.483 120.570 -0.021 0.000 2.534 556 I HA 0.417 4.586 4.170 -0.002 0.000 0.288 556 I C -0.713 175.357 176.117 -0.078 0.000 1.077 556 I CA -0.611 60.675 61.300 -0.023 0.000 1.051 556 I CB 1.708 39.706 38.000 -0.005 0.000 1.234 556 I HN 0.716 nan 8.210 nan 0.000 0.425 557 M N 6.395 125.955 119.600 -0.066 0.000 2.364 557 M HA 0.622 5.101 4.480 -0.002 0.000 0.334 557 M C -1.492 174.826 176.300 0.032 0.000 1.107 557 M CA -0.625 54.571 55.300 -0.174 0.000 0.988 557 M CB 1.837 34.265 32.600 -0.286 0.000 1.673 557 M HN 0.286 nan 8.290 nan 0.000 0.441 558 V N 4.577 124.505 119.914 0.023 0.000 2.370 558 V HA 0.545 4.663 4.120 -0.002 0.000 0.283 558 V C 0.814 177.081 176.094 0.288 0.000 1.023 558 V CA -0.695 61.697 62.300 0.153 0.000 0.857 558 V CB 0.901 32.796 31.823 0.119 0.000 0.985 558 V HN 1.015 nan 8.190 nan 0.000 0.443 559 G N 5.201 114.204 108.800 0.340 0.000 2.634 559 G HA2 0.324 4.283 3.960 -0.002 0.000 0.255 559 G HA3 0.324 4.283 3.960 -0.002 0.000 0.255 559 G C -0.839 174.196 174.900 0.226 0.000 1.205 559 G CA -0.765 44.551 45.100 0.359 0.000 0.884 559 G HN 0.600 nan 8.290 nan 0.000 0.549 560 P HA -0.028 nan 4.420 nan 0.000 0.225 560 P C 0.136 177.483 177.300 0.078 0.000 1.148 560 P CA 0.993 64.155 63.100 0.104 0.000 0.779 560 P CB 0.422 32.164 31.700 0.070 0.000 0.780 561 D N -1.287 119.165 120.400 0.087 0.000 2.402 561 D HA 0.237 4.876 4.640 -0.002 0.000 0.216 561 D C 1.554 177.875 176.300 0.036 0.000 1.128 561 D CA 0.518 54.550 54.000 0.053 0.000 0.833 561 D CB 0.085 40.914 40.800 0.049 0.000 0.971 561 D HN 0.173 nan 8.370 nan 0.000 0.503 562 G N 1.165 109.995 108.800 0.050 0.000 2.199 562 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 562 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 562 G C 0.398 175.285 174.900 -0.021 0.000 0.982 562 G CA 0.109 45.219 45.100 0.018 0.000 0.632 562 G HN 0.332 nan 8.290 nan 0.000 0.529 563 E N 0.542 120.729 120.200 -0.022 0.000 2.413 563 E HA 0.506 4.855 4.350 -0.002 0.000 0.263 563 E C 0.652 177.106 176.600 -0.243 0.000 1.015 563 E CA -0.001 56.307 56.400 -0.153 0.000 0.916 563 E CB 0.212 29.828 29.700 -0.140 0.000 0.947 563 E HN 0.409 nan 8.360 nan 0.000 0.440 564 L N 4.559 125.549 121.223 -0.388 0.000 2.325 564 L HA 0.438 4.776 4.340 -0.002 0.000 0.278 564 L C -0.896 175.644 176.870 -0.549 0.000 1.023 564 L CA -0.952 53.698 54.840 -0.317 0.000 0.811 564 L CB 0.895 42.847 42.059 -0.178 0.000 1.249 564 L HN 0.590 nan 8.230 nan 0.000 0.431 565 Y N 0.612 120.887 120.300 -0.042 0.000 2.361 565 Y HA 0.702 5.250 4.550 -0.003 0.000 0.337 565 Y C 0.507 176.376 175.900 -0.051 0.000 0.965 565 Y CA -0.731 57.344 58.100 -0.042 0.000 1.091 565 Y CB 2.336 40.769 38.460 -0.046 0.000 1.182 565 Y HN 0.580 nan 8.280 nan 0.000 0.450 566 G N 0.745 109.595 108.800 0.083 0.000 2.605 566 G HA2 0.836 4.794 3.960 -0.002 0.000 0.296 566 G HA3 0.836 4.794 3.960 -0.002 0.000 0.296 566 G C -1.774 173.148 174.900 0.037 0.000 1.304 566 G CA -1.064 44.061 45.100 0.041 0.000 0.941 566 G HN 0.818 nan 8.290 nan 0.000 0.475 567 A N 0.193 123.027 122.820 0.023 0.000 2.513 567 A HA 0.780 5.099 4.320 -0.002 0.000 0.296 567 A C -0.315 177.282 177.584 0.020 0.000 1.052 567 A CA -0.413 51.635 52.037 0.019 0.000 0.714 567 A CB 1.490 20.495 19.000 0.008 0.000 1.279 567 A HN 0.867 nan 8.150 nan 0.000 0.397 568 S N 0.502 116.215 115.700 0.021 0.000 2.713 568 S HA 0.495 4.964 4.470 -0.002 0.000 0.283 568 S C -0.540 174.070 174.600 0.017 0.000 1.161 568 S CA -0.440 57.775 58.200 0.024 0.000 0.999 568 S CB 1.061 64.274 63.200 0.023 0.000 1.039 568 S HN 0.765 nan 8.310 nan 0.000 0.548 569 D N 1.393 121.803 120.400 0.017 0.000 2.264 569 D HA 0.247 4.885 4.640 -0.002 0.000 0.250 569 D C -1.444 174.860 176.300 0.006 0.000 1.113 569 D CA -1.944 52.061 54.000 0.009 0.000 0.871 569 D CB 1.526 42.332 40.800 0.009 0.000 1.167 569 D HN 0.137 nan 8.370 nan 0.000 0.447 570 P HA -0.075 nan 4.420 nan 0.000 0.223 570 P C 0.872 178.172 177.300 -0.001 0.000 1.151 570 P CA 0.646 63.745 63.100 -0.001 0.000 0.787 570 P CB 0.455 32.152 31.700 -0.005 0.000 0.788 571 R N -0.242 120.258 120.500 -0.001 0.000 2.237 571 R HA 0.093 4.431 4.340 -0.002 0.000 0.219 571 R C 0.609 176.909 176.300 0.001 0.000 1.080 571 R CA 0.586 56.685 56.100 -0.001 0.000 0.995 571 R CB -0.179 30.119 30.300 -0.003 0.000 0.875 571 R HN 0.108 nan 8.270 nan 0.000 0.462 572 S N 1.012 116.714 115.700 0.004 0.000 2.498 572 S HA 0.269 4.738 4.470 -0.002 0.000 0.324 572 S C -0.086 174.518 174.600 0.006 0.000 1.071 572 S CA -0.893 57.310 58.200 0.005 0.000 1.113 572 S CB 1.789 64.994 63.200 0.009 0.000 0.976 572 S HN 0.123 nan 8.310 nan 0.000 0.462 573 V N 0.374 120.291 119.914 0.005 0.000 2.953 573 V HA 0.493 4.612 4.120 -0.002 0.000 0.304 573 V C 0.333 176.430 176.094 0.006 0.000 1.073 573 V CA -0.468 61.835 62.300 0.006 0.000 1.064 573 V CB 0.271 32.098 31.823 0.006 0.000 1.047 573 V HN 0.889 nan 8.190 nan 0.000 0.478 574 D N -0.052 120.352 120.400 0.006 0.000 3.076 574 D HA -0.153 4.485 4.640 -0.002 0.000 0.218 574 D C 0.144 176.446 176.300 0.004 0.000 1.156 574 D CA 1.612 55.615 54.000 0.005 0.000 0.921 574 D CB -1.029 39.774 40.800 0.005 0.000 1.113 574 D HN 1.106 nan 8.370 nan 0.000 0.418 575 D N 0.333 120.737 120.400 0.007 0.000 2.506 575 D HA 0.672 5.310 4.640 -0.002 0.000 0.272 575 D C 0.257 176.562 176.300 0.008 0.000 1.214 575 D CA -0.716 53.289 54.000 0.009 0.000 1.067 575 D CB 1.261 42.071 40.800 0.017 0.000 1.117 575 D HN 0.156 nan 8.370 nan 0.000 0.578 576 L N -2.047 119.182 121.223 0.010 0.000 2.643 576 L HA 0.443 4.782 4.340 -0.002 0.000 0.256 576 L C -1.622 175.257 176.870 0.014 0.000 0.931 576 L CA -0.009 54.837 54.840 0.010 0.000 0.895 576 L CB 2.266 44.326 42.059 0.003 0.000 1.430 576 L HN 0.543 nan 8.230 nan 0.000 0.419 577 T N 3.382 117.946 114.554 0.017 0.000 2.809 577 T HA 0.954 5.302 4.350 -0.002 0.000 0.284 577 T C -0.731 173.979 174.700 0.017 0.000 0.992 577 T CA 0.048 62.160 62.100 0.020 0.000 0.957 577 T CB 1.418 70.300 68.868 0.023 0.000 0.942 577 T HN 0.898 nan 8.240 nan 0.000 0.439 578 A N 2.267 125.100 122.820 0.020 0.000 2.594 578 A HA 1.041 5.359 4.320 -0.002 0.000 0.291 578 A C -0.156 177.454 177.584 0.044 0.000 1.105 578 A CA -0.449 51.603 52.037 0.025 0.000 0.694 578 A CB 1.804 20.817 19.000 0.022 0.000 1.291 578 A HN 1.076 nan 8.150 nan 0.000 0.410 579 G N -1.317 107.520 108.800 0.062 0.000 2.753 579 G HA2 0.778 4.736 3.960 -0.002 0.000 0.303 579 G HA3 0.778 4.736 3.960 -0.002 0.000 0.303 579 G C -1.133 173.891 174.900 0.206 0.000 1.242 579 G CA 0.316 45.486 45.100 0.116 0.000 0.810 579 G HN 2.108 nan 8.290 nan 0.000 0.515 580 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 580 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 580 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758