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 2dg5_1_B DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ XDDFSAKPGV DATA SEQUENCE PNVYGLVGGD ANAVGPNKRP LSSXSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQXVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAX GSTQSIXVGP 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 0.000 174.701 174.700 0.001 0.000 1.109 391 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 391 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 392 T N 1.177 115.778 114.554 0.078 0.000 2.932 392 T HA 0.568 4.916 4.350 -0.003 0.000 0.318 392 T C -2.149 172.697 174.700 0.244 0.000 1.265 392 T CA -0.590 61.600 62.100 0.150 0.000 1.036 392 T CB 1.428 70.390 68.868 0.157 0.000 1.209 392 T HN 0.712 nan 8.240 nan 0.000 0.484 393 H N 2.916 122.059 119.070 0.121 0.000 2.637 393 H HA 0.619 5.173 4.556 -0.003 0.000 0.363 393 H C -1.696 173.710 175.328 0.130 0.000 1.131 393 H CA -0.466 55.614 56.048 0.054 0.000 1.183 393 H CB 1.609 31.360 29.762 -0.017 0.000 1.637 393 H HN 0.775 nan 8.280 nan 0.000 0.531 394 Y N 0.612 120.443 120.300 -0.782 0.000 2.562 394 Y HA 0.645 5.193 4.550 -0.002 0.000 0.345 394 Y C -1.409 174.189 175.900 -0.503 0.000 1.045 394 Y CA -0.937 56.907 58.100 -0.427 0.000 1.028 394 Y CB 1.384 39.712 38.460 -0.219 0.000 1.297 394 Y HN 0.376 nan 8.280 nan 0.000 0.463 395 S N 1.408 117.106 115.700 -0.004 0.000 2.542 395 S HA 0.850 5.318 4.470 -0.003 0.000 0.293 395 S C -1.346 173.298 174.600 0.073 0.000 1.089 395 S CA -0.790 57.420 58.200 0.017 0.000 0.961 395 S CB 2.037 65.298 63.200 0.101 0.000 1.062 395 S HN 0.612 nan 8.310 nan 0.000 0.483 396 V N 2.027 121.970 119.914 0.049 0.000 2.808 396 V HA 0.639 4.758 4.120 -0.003 0.000 0.308 396 V C -1.149 174.964 176.094 0.033 0.000 1.099 396 V CA -0.640 61.691 62.300 0.053 0.000 0.920 396 V CB 2.035 33.899 31.823 0.068 0.000 1.014 396 V HN 0.680 nan 8.190 nan 0.000 0.425 397 V N 3.505 123.437 119.914 0.030 0.000 2.623 397 V HA 0.485 4.604 4.120 -0.003 0.000 0.304 397 V C -0.792 175.315 176.094 0.021 0.000 1.054 397 V CA -0.655 61.656 62.300 0.018 0.000 0.882 397 V CB 2.089 33.915 31.823 0.005 0.000 1.002 397 V HN 1.097 nan 8.190 nan 0.000 0.424 398 D N 3.570 123.983 120.400 0.023 0.000 2.478 398 D HA 0.259 4.897 4.640 -0.003 0.000 0.263 398 D C 1.101 177.400 176.300 -0.002 0.000 1.153 398 D CA -0.745 53.276 54.000 0.034 0.000 1.038 398 D CB 0.830 41.658 40.800 0.047 0.000 1.120 398 D HN 0.529 nan 8.370 nan 0.000 0.564 399 K N -0.812 119.588 120.400 -0.001 0.000 2.280 399 K HA -0.150 4.169 4.320 -0.003 0.000 0.202 399 K C 0.166 176.751 176.600 -0.024 0.000 1.047 399 K CA 1.166 57.426 56.287 -0.045 0.000 0.942 399 K CB -0.182 32.302 32.500 -0.026 0.000 0.739 399 K HN 0.211 nan 8.250 nan 0.000 0.457 400 D N 0.111 120.510 120.400 -0.002 0.000 2.349 400 D HA 0.062 4.700 4.640 -0.003 0.000 0.215 400 D C 1.065 177.366 176.300 0.001 0.000 1.016 400 D CA 1.025 55.026 54.000 0.001 0.000 0.870 400 D CB 0.824 41.629 40.800 0.009 0.000 0.917 400 D HN 0.534 nan 8.370 nan 0.000 0.524 401 G N 0.740 109.540 108.800 -0.000 0.000 2.176 401 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.232 401 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.232 401 G C 0.178 175.086 174.900 0.013 0.000 0.986 401 G CA -0.492 44.611 45.100 0.006 0.000 0.643 401 G HN 0.175 nan 8.290 nan 0.000 0.522 402 N N 1.056 119.763 118.700 0.012 0.000 2.518 402 N HA 0.584 5.322 4.740 -0.003 0.000 0.266 402 N C 0.229 175.747 175.510 0.015 0.000 1.196 402 N CA 0.954 54.012 53.050 0.013 0.000 0.947 402 N CB 1.549 40.043 38.487 0.013 0.000 1.098 402 N HN 0.886 nan 8.380 nan 0.000 0.450 403 A N 1.195 124.023 122.820 0.013 0.000 2.435 403 A HA 0.711 5.030 4.320 -0.003 0.000 0.304 403 A C -0.862 176.723 177.584 0.003 0.000 1.064 403 A CA -0.582 51.462 52.037 0.012 0.000 0.727 403 A CB 1.342 20.352 19.000 0.017 0.000 1.284 403 A HN 0.354 nan 8.150 nan 0.000 0.415 404 V N 0.483 120.395 119.914 -0.004 0.000 2.760 404 V HA 0.777 4.895 4.120 -0.003 0.000 0.309 404 V C -0.102 175.953 176.094 -0.065 0.000 1.077 404 V CA -0.207 62.074 62.300 -0.032 0.000 0.910 404 V CB 1.839 33.644 31.823 -0.030 0.000 1.008 404 V HN 1.520 nan 8.190 nan 0.000 0.424 405 A N 4.039 126.802 122.820 -0.095 0.000 2.335 405 A HA 0.897 5.216 4.320 -0.003 0.000 0.304 405 A C -1.180 176.240 177.584 -0.274 0.000 1.118 405 A CA -0.532 51.437 52.037 -0.114 0.000 0.757 405 A CB 1.644 20.694 19.000 0.084 0.000 1.188 405 A HN 0.718 nan 8.150 nan 0.000 0.460 406 V N 2.223 121.715 119.914 -0.703 0.000 2.588 406 V HA 0.657 4.775 4.120 -0.003 0.000 0.304 406 V C -0.218 175.461 176.094 -0.691 0.000 1.042 406 V CA -0.331 61.505 62.300 -0.774 0.000 0.877 406 V CB 2.103 33.159 31.823 -1.279 0.000 0.996 406 V HN 0.915 nan 8.190 nan 0.000 0.425 407 T N 5.516 119.948 114.554 -0.203 0.000 2.841 407 T HA 0.689 5.037 4.350 -0.003 0.000 0.285 407 T C -0.956 173.819 174.700 0.126 0.000 0.991 407 T CA -0.419 61.705 62.100 0.040 0.000 0.966 407 T CB 0.894 69.852 68.868 0.150 0.000 0.962 407 T HN 0.730 nan 8.240 nan 0.000 0.438 408 Y N -0.213 120.067 120.300 -0.032 0.000 2.615 408 Y HA 0.875 5.424 4.550 -0.002 0.000 0.341 408 Y C -0.640 175.264 175.900 0.006 0.000 1.089 408 Y CA -1.114 56.981 58.100 -0.008 0.000 1.049 408 Y CB 2.112 40.577 38.460 0.009 0.000 1.296 408 Y HN 0.637 nan 8.280 nan 0.000 0.470 409 T N 0.698 115.196 114.554 -0.093 0.000 2.733 409 T HA 0.316 4.664 4.350 -0.003 0.000 0.312 409 T C -1.051 173.565 174.700 -0.140 0.000 1.590 409 T CA -0.721 61.282 62.100 -0.162 0.000 1.005 409 T CB 1.565 70.401 68.868 -0.053 0.000 1.528 409 T HN 0.834 nan 8.240 nan 0.000 0.496 410 L N 2.214 123.367 121.223 -0.117 0.000 2.693 410 L HA 0.352 4.691 4.340 -0.003 0.000 0.235 410 L C 1.236 178.096 176.870 -0.016 0.000 1.127 410 L CA 0.302 55.103 54.840 -0.064 0.000 0.914 410 L CB -0.139 41.884 42.059 -0.060 0.000 1.193 410 L HN 0.864 nan 8.230 nan 0.000 0.502 411 N N -0.126 118.570 118.700 -0.007 0.000 2.691 411 N HA -0.210 4.528 4.740 -0.003 0.000 0.228 411 N C 0.478 176.031 175.510 0.073 0.000 0.624 411 N CA 1.981 55.063 53.050 0.054 0.000 1.755 411 N CB -1.128 37.402 38.487 0.072 0.000 1.714 411 N HN 0.264 nan 8.380 nan 0.000 0.347 412 T N -1.080 113.518 114.554 0.072 0.000 2.726 412 T HA 0.467 4.815 4.350 -0.003 0.000 0.294 412 T C 0.243 174.946 174.700 0.005 0.000 1.013 412 T CA 0.587 62.722 62.100 0.059 0.000 0.996 412 T CB 0.193 69.083 68.868 0.036 0.000 1.016 412 T HN 0.501 nan 8.240 nan 0.000 0.529 413 T N 2.447 116.988 114.554 -0.021 0.000 2.793 413 T HA 0.208 4.556 4.350 -0.003 0.000 0.289 413 T C 0.006 174.681 174.700 -0.041 0.000 0.956 413 T CA 0.234 62.240 62.100 -0.156 0.000 1.177 413 T CB -1.022 67.750 68.868 -0.160 0.000 0.897 413 T HN 0.641 nan 8.240 nan 0.000 0.533 414 F N 0.645 120.587 119.950 -0.012 0.000 2.794 414 F HA -0.239 4.287 4.527 -0.002 0.000 0.335 414 F C 1.613 177.404 175.800 -0.015 0.000 0.653 414 F CA 1.195 59.185 58.000 -0.017 0.000 1.266 414 F CB -2.253 36.740 39.000 -0.011 0.000 1.666 414 F HN 1.134 nan 8.300 nan 0.000 0.314 415 G N 0.590 109.452 108.800 0.103 0.000 2.596 415 G HA2 -0.410 3.549 3.960 -0.003 0.000 0.295 415 G HA3 -0.410 3.549 3.960 -0.003 0.000 0.295 415 G C 1.043 175.992 174.900 0.081 0.000 1.240 415 G CA 1.740 46.882 45.100 0.069 0.000 0.985 415 G HN 1.238 nan 8.290 nan 0.000 0.555 416 T N -1.092 113.498 114.554 0.060 0.000 3.007 416 T HA 0.340 4.688 4.350 -0.003 0.000 0.270 416 T C 2.670 177.398 174.700 0.048 0.000 1.107 416 T CA 1.868 63.995 62.100 0.046 0.000 1.118 416 T CB -0.300 68.588 68.868 0.033 0.000 0.889 416 T HN 2.795 nan 8.240 nan 0.000 0.506 417 G N 1.257 110.098 108.800 0.069 0.000 2.162 417 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.260 417 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.260 417 G C 0.008 174.912 174.900 0.006 0.000 0.976 417 G CA 0.144 45.267 45.100 0.038 0.000 0.655 417 G HN 0.678 nan 8.290 nan 0.000 0.533 418 I N 1.121 121.702 120.570 0.019 0.000 2.315 418 I HA 0.405 4.573 4.170 -0.003 0.000 0.291 418 I C 0.638 176.763 176.117 0.013 0.000 1.006 418 I CA -1.012 60.294 61.300 0.010 0.000 1.265 418 I CB 1.665 39.673 38.000 0.013 0.000 1.387 418 I HN -0.130 nan 8.210 nan 0.000 0.475 419 V N 5.799 125.716 119.914 0.005 0.000 2.546 419 V HA 0.309 4.427 4.120 -0.003 0.000 0.284 419 V C 0.741 176.840 176.094 0.009 0.000 1.050 419 V CA -0.591 61.714 62.300 0.008 0.000 0.981 419 V CB 1.598 33.421 31.823 0.001 0.000 0.990 419 V HN 0.853 nan 8.190 nan 0.000 0.474 420 A N 4.923 127.750 122.820 0.012 0.000 2.544 420 A HA 0.584 4.903 4.320 -0.003 0.000 0.301 420 A C 1.223 178.812 177.584 0.009 0.000 1.368 420 A CA 0.497 52.541 52.037 0.012 0.000 1.045 420 A CB -1.041 17.968 19.000 0.015 0.000 1.129 420 A HN 1.773 nan 8.150 nan 0.000 0.540 421 G N 1.971 110.774 108.800 0.006 0.000 2.634 421 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.309 421 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.309 421 G C 0.474 175.376 174.900 0.004 0.000 1.265 421 G CA 0.521 45.623 45.100 0.004 0.000 0.998 421 G HN 0.678 nan 8.290 nan 0.000 0.551 422 E N 1.380 121.582 120.200 0.004 0.000 2.368 422 E HA 0.204 4.552 4.350 -0.003 0.000 0.188 422 E C 2.256 178.859 176.600 0.006 0.000 1.061 422 E CA 0.866 57.268 56.400 0.003 0.000 0.933 422 E CB 0.189 29.891 29.700 0.003 0.000 1.091 422 E HN 0.586 nan 8.360 nan 0.000 0.458 423 S N -0.899 114.805 115.700 0.008 0.000 2.478 423 S HA 0.091 4.560 4.470 -0.003 0.000 0.222 423 S C 1.730 176.337 174.600 0.011 0.000 1.008 423 S CA 0.639 58.845 58.200 0.010 0.000 0.928 423 S CB 0.079 63.286 63.200 0.013 0.000 0.781 423 S HN 0.275 nan 8.310 nan 0.000 0.518 424 G N 1.074 109.880 108.800 0.010 0.000 2.162 424 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.260 424 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.260 424 G C -0.019 174.891 174.900 0.017 0.000 0.976 424 G CA 0.386 45.493 45.100 0.011 0.000 0.655 424 G HN 0.615 nan 8.290 nan 0.000 0.533 425 I N 1.228 121.808 120.570 0.018 0.000 2.315 425 I HA 0.378 4.547 4.170 -0.003 0.000 0.291 425 I C 0.943 177.075 176.117 0.024 0.000 1.006 425 I CA -0.848 60.466 61.300 0.022 0.000 1.265 425 I CB 1.191 39.204 38.000 0.022 0.000 1.387 425 I HN -0.040 nan 8.210 nan 0.000 0.475 426 L N 6.967 128.210 121.223 0.033 0.000 2.426 426 L HA 0.261 4.599 4.340 -0.003 0.000 0.271 426 L C -0.219 176.670 176.870 0.032 0.000 1.169 426 L CA -0.211 54.654 54.840 0.042 0.000 0.836 426 L CB 0.591 42.698 42.059 0.079 0.000 1.112 426 L HN 0.435 nan 8.230 nan 0.000 0.465 427 L N 3.210 124.452 121.223 0.032 0.000 2.289 427 L HA 0.262 4.601 4.340 -0.003 0.000 0.285 427 L C 0.207 177.094 176.870 0.029 0.000 1.049 427 L CA -0.701 54.155 54.840 0.027 0.000 0.804 427 L CB 1.374 43.448 42.059 0.026 0.000 1.195 427 L HN 0.677 nan 8.230 nan 0.000 0.428 428 N N 1.186 119.898 118.700 0.020 0.000 2.371 428 N HA 0.017 4.756 4.740 -0.003 0.000 0.243 428 N C -0.220 175.307 175.510 0.028 0.000 1.287 428 N CA -0.443 52.617 53.050 0.018 0.000 0.911 428 N CB 0.305 38.797 38.487 0.008 0.000 1.142 428 N HN 0.607 nan 8.380 nan 0.000 0.451 429 N N -0.854 117.864 118.700 0.030 0.000 2.598 429 N HA 0.145 4.883 4.740 -0.003 0.000 0.309 429 N C -0.723 174.808 175.510 0.036 0.000 1.645 429 N CA -0.555 52.516 53.050 0.035 0.000 0.936 429 N CB 0.325 38.831 38.487 0.031 0.000 1.323 429 N HN 0.595 nan 8.380 nan 0.000 0.497 433 D N -0.230 120.192 120.400 0.037 0.000 2.347 433 D HA 0.099 4.737 4.640 -0.003 0.000 0.213 433 D C 0.252 176.542 176.300 -0.015 0.000 0.985 433 D CA 0.449 54.452 54.000 0.005 0.000 0.879 433 D CB 0.082 40.839 40.800 -0.072 0.000 0.919 433 D HN 0.207 nan 8.370 nan 0.000 0.526 434 F N 0.550 120.532 119.950 0.054 0.000 2.378 434 F HA 0.152 4.678 4.527 -0.003 0.000 0.319 434 F C 1.244 177.072 175.800 0.046 0.000 1.155 434 F CA -0.812 57.215 58.000 0.045 0.000 1.157 434 F CB 0.729 39.749 39.000 0.034 0.000 1.252 434 F HN -0.399 nan 8.300 nan 0.000 0.550 435 S N 0.979 116.853 115.700 0.291 0.000 2.439 435 S HA 0.491 4.960 4.470 -0.003 0.000 0.282 435 S C 0.689 175.363 174.600 0.123 0.000 1.170 435 S CA -0.282 58.017 58.200 0.165 0.000 1.054 435 S CB 0.683 63.963 63.200 0.133 0.000 0.956 435 S HN 0.738 nan 8.310 nan 0.000 0.490 436 A N 4.957 127.833 122.820 0.094 0.000 2.014 436 A HA 0.252 4.571 4.320 -0.003 0.000 0.218 436 A C 0.919 178.521 177.584 0.030 0.000 1.163 436 A CA 0.800 52.870 52.037 0.054 0.000 0.652 436 A CB -0.040 18.988 19.000 0.047 0.000 0.808 436 A HN 0.754 nan 8.150 nan 0.000 0.449 437 K N -0.578 119.845 120.400 0.038 0.000 2.570 437 K HA 0.374 4.692 4.320 -0.003 0.000 0.256 437 K C -3.337 173.287 176.600 0.039 0.000 0.939 437 K CA -1.953 54.351 56.287 0.028 0.000 0.833 437 K CB 1.720 34.232 32.500 0.020 0.000 1.318 437 K HN -0.182 nan 8.250 nan 0.000 0.433 438 P HA 0.023 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 1.388 64.517 63.100 0.048 0.000 0.761 438 P CB 0.582 32.307 31.700 0.042 0.000 0.785 439 G N 1.483 110.319 108.800 0.060 0.000 2.179 439 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.260 439 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.260 439 G C 0.014 174.932 174.900 0.029 0.000 0.977 439 G CA -0.101 45.028 45.100 0.048 0.000 0.641 439 G HN 0.531 nan 8.290 nan 0.000 0.533 440 V N 3.156 123.091 119.914 0.035 0.000 2.398 440 V HA 0.540 4.659 4.120 -0.003 0.000 0.286 440 V C -1.210 174.904 176.094 0.034 0.000 1.026 440 V CA -1.484 60.830 62.300 0.024 0.000 0.868 440 V CB 1.723 33.559 31.823 0.021 0.000 0.982 440 V HN 0.252 nan 8.190 nan 0.000 0.443 441 P HA 0.187 nan 4.420 nan 0.000 0.274 441 P C -0.714 176.602 177.300 0.025 0.000 1.231 441 P CA -0.210 62.910 63.100 0.034 0.000 0.790 441 P CB 0.988 32.699 31.700 0.019 0.000 0.951 442 N N 1.060 119.781 118.700 0.036 0.000 2.514 442 N HA -0.001 4.737 4.740 -0.003 0.000 0.299 442 N C 1.060 176.526 175.510 -0.073 0.000 1.292 442 N CA -0.662 52.388 53.050 -0.000 0.000 0.963 442 N CB -0.701 37.806 38.487 0.035 0.000 1.124 442 N HN 0.095 nan 8.380 nan 0.000 0.580 443 V N -0.578 119.214 119.914 -0.204 0.000 2.688 443 V HA -0.172 3.946 4.120 -0.003 0.000 0.256 443 V C 0.566 176.410 176.094 -0.416 0.000 1.084 443 V CA 1.543 63.630 62.300 -0.355 0.000 1.103 443 V CB -1.080 30.433 31.823 -0.515 0.000 0.688 443 V HN 0.559 nan 8.190 nan 0.000 0.480 444 Y N -0.044 120.270 120.300 0.023 0.000 2.485 444 Y HA 0.487 5.035 4.550 -0.002 0.000 0.260 444 Y C 1.796 177.722 175.900 0.044 0.000 1.173 444 Y CA -0.036 58.079 58.100 0.025 0.000 1.252 444 Y CB 0.019 38.493 38.460 0.023 0.000 1.123 444 Y HN 0.260 nan 8.280 nan 0.000 0.524 445 G N 0.453 109.321 108.800 0.114 0.000 2.143 445 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.249 445 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.249 445 G C 0.011 174.986 174.900 0.125 0.000 0.981 445 G CA -0.008 45.150 45.100 0.095 0.000 0.665 445 G HN 0.272 nan 8.290 nan 0.000 0.528 446 L N 0.445 121.764 121.223 0.161 0.000 2.395 446 L HA 0.670 5.008 4.340 -0.003 0.000 0.269 446 L C 1.030 177.987 176.870 0.144 0.000 1.133 446 L CA -0.816 54.128 54.840 0.173 0.000 0.812 446 L CB 1.450 43.622 42.059 0.187 0.000 1.125 446 L HN 0.262 nan 8.230 nan 0.000 0.452 447 V N -0.628 119.388 119.914 0.169 0.000 3.046 447 V HA 1.078 5.197 4.120 -0.003 0.000 0.316 447 V C -0.097 176.093 176.094 0.161 0.000 1.104 447 V CA -0.239 62.153 62.300 0.152 0.000 1.006 447 V CB 1.569 33.484 31.823 0.153 0.000 1.058 447 V HN 0.852 nan 8.190 nan 0.000 0.440 448 G N -0.795 108.086 108.800 0.135 0.000 2.634 448 G HA2 0.853 4.812 3.960 -0.003 0.000 0.309 448 G HA3 0.853 4.812 3.960 -0.003 0.000 0.309 448 G C -0.384 174.577 174.900 0.103 0.000 1.299 448 G CA 0.085 45.258 45.100 0.122 0.000 0.798 448 G HN 1.507 nan 8.290 nan 0.000 0.490 449 G N -1.259 107.594 108.800 0.089 0.000 3.400 449 G HA2 0.424 4.382 3.960 -0.003 0.000 0.167 449 G HA3 0.424 4.382 3.960 -0.003 0.000 0.167 449 G C -0.029 174.907 174.900 0.059 0.000 1.196 449 G CA 0.826 45.968 45.100 0.069 0.000 1.174 449 G HN 0.374 nan 8.290 nan 0.000 0.681 450 D N 0.886 121.314 120.400 0.047 0.000 2.097 450 D HA 0.027 4.665 4.640 -0.003 0.000 0.197 450 D C 2.712 179.042 176.300 0.049 0.000 0.984 450 D CA 1.575 55.598 54.000 0.038 0.000 0.826 450 D CB -0.555 40.262 40.800 0.029 0.000 0.973 450 D HN 0.344 nan 8.370 nan 0.000 0.460 451 A N 0.743 123.596 122.820 0.055 0.000 1.892 451 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 451 A C 1.814 179.458 177.584 0.099 0.000 1.188 451 A CA 1.596 53.671 52.037 0.063 0.000 0.631 451 A CB -0.662 18.369 19.000 0.051 0.000 0.822 451 A HN 0.298 nan 8.150 nan 0.000 0.447 452 N N -0.536 118.237 118.700 0.122 0.000 2.321 452 N HA 0.374 5.113 4.740 -0.003 0.000 0.242 452 N C 0.107 175.778 175.510 0.269 0.000 1.141 452 N CA 0.150 53.323 53.050 0.205 0.000 0.864 452 N CB -0.009 38.577 38.487 0.166 0.000 1.100 452 N HN 0.451 nan 8.380 nan 0.000 0.510 453 A N 0.460 123.361 122.820 0.135 0.000 2.386 453 A HA 0.310 4.629 4.320 -0.003 0.000 0.248 453 A C 0.492 177.963 177.584 -0.189 0.000 1.082 453 A CA -0.267 51.785 52.037 0.025 0.000 0.789 453 A CB 0.675 19.668 19.000 -0.012 0.000 1.025 453 A HN 0.090 nan 8.150 nan 0.000 0.490 454 V N 1.040 120.690 119.914 -0.440 0.000 2.763 454 V HA 0.480 4.598 4.120 -0.003 0.000 0.306 454 V C 1.012 176.766 176.094 -0.567 0.000 1.059 454 V CA 1.078 62.767 62.300 -1.017 0.000 1.138 454 V CB 0.650 32.088 31.823 -0.642 0.000 0.940 454 V HN 1.264 nan 8.190 nan 0.000 0.489 455 G N 4.858 113.316 108.800 -0.571 0.000 2.720 455 G HA2 0.633 4.591 3.960 -0.003 0.000 0.295 455 G HA3 0.633 4.591 3.960 -0.003 0.000 0.295 455 G C -3.161 171.655 174.900 -0.141 0.000 1.437 455 G CA -1.029 43.931 45.100 -0.233 0.000 0.886 455 G HN 0.551 nan 8.290 nan 0.000 0.509 456 P HA 0.096 nan 4.420 nan 0.000 0.268 456 P C 0.068 177.379 177.300 0.018 0.000 1.204 456 P CA 0.149 63.236 63.100 -0.021 0.000 0.768 456 P CB 0.755 32.445 31.700 -0.016 0.000 0.842 457 N N -1.298 117.430 118.700 0.047 0.000 2.815 457 N HA -0.188 4.550 4.740 -0.003 0.000 0.247 457 N C 0.277 175.847 175.510 0.101 0.000 1.030 457 N CA 1.269 54.358 53.050 0.066 0.000 0.881 457 N CB -1.246 37.267 38.487 0.044 0.000 1.134 457 N HN 0.607 nan 8.380 nan 0.000 0.582 458 K N 1.188 121.677 120.400 0.149 0.000 2.185 458 K HA 0.285 4.603 4.320 -0.003 0.000 0.271 458 K C -0.033 176.767 176.600 0.335 0.000 1.013 458 K CA -0.305 56.121 56.287 0.232 0.000 0.943 458 K CB 0.688 33.338 32.500 0.251 0.000 0.998 458 K HN 0.039 nan 8.250 nan 0.000 0.468 459 R N 4.171 124.784 120.500 0.189 0.000 2.221 459 R HA 0.243 4.582 4.340 -0.003 0.000 0.327 459 R C -2.131 174.072 176.300 -0.161 0.000 1.033 459 R CA -1.810 54.310 56.100 0.034 0.000 0.887 459 R CB 0.858 31.162 30.300 0.008 0.000 1.057 459 R HN 0.522 nan 8.270 nan 0.000 0.455 460 P HA -0.047 nan 4.420 nan 0.000 0.271 460 P C -0.452 176.599 177.300 -0.414 0.000 1.216 460 P CA -0.490 61.929 63.100 -1.135 0.000 0.776 460 P CB 0.720 31.545 31.700 -1.459 0.000 0.881 461 L N 2.428 123.502 121.223 -0.249 0.000 2.525 461 L HA 0.136 4.474 4.340 -0.003 0.000 0.278 461 L C 0.536 177.350 176.870 -0.093 0.000 1.218 461 L CA 1.035 55.815 54.840 -0.099 0.000 0.878 461 L CB 0.022 42.068 42.059 -0.021 0.000 1.127 461 L HN 0.462 nan 8.230 nan 0.000 0.492 462 S N 2.620 118.281 115.700 -0.065 0.000 2.689 462 S HA 0.822 5.290 4.470 -0.003 0.000 0.306 462 S C -0.311 174.260 174.600 -0.048 0.000 1.104 462 S CA -0.549 57.616 58.200 -0.058 0.000 0.973 462 S CB 1.393 64.559 63.200 -0.056 0.000 1.121 462 S HN 0.809 nan 8.310 nan 0.000 0.523 466 P HA 0.288 nan 4.420 nan 0.000 0.267 466 P C -0.504 176.779 177.300 -0.029 0.000 1.205 466 P CA 0.400 63.502 63.100 0.004 0.000 0.765 466 P CB 0.689 32.435 31.700 0.076 0.000 0.828 467 T N 3.784 118.307 114.554 -0.052 0.000 2.909 467 T HA 0.618 4.966 4.350 -0.003 0.000 0.299 467 T C -0.122 174.567 174.700 -0.018 0.000 1.073 467 T CA -0.390 61.687 62.100 -0.039 0.000 0.999 467 T CB 1.169 69.999 68.868 -0.063 0.000 1.098 467 T HN 0.247 nan 8.240 nan 0.000 0.477 468 I N 1.980 122.551 120.570 0.001 0.000 2.533 468 I HA 0.505 4.674 4.170 -0.003 0.000 0.290 468 I C -0.883 175.264 176.117 0.050 0.000 1.056 468 I CA -1.064 60.249 61.300 0.022 0.000 1.057 468 I CB 2.187 40.204 38.000 0.028 0.000 1.240 468 I HN 0.269 nan 8.210 nan 0.000 0.423 469 V N 6.751 126.720 119.914 0.092 0.000 2.435 469 V HA 0.430 4.549 4.120 -0.003 0.000 0.290 469 V C -0.099 176.139 176.094 0.240 0.000 1.030 469 V CA -0.702 61.702 62.300 0.172 0.000 0.881 469 V CB 2.059 34.045 31.823 0.272 0.000 0.983 469 V HN 0.369 nan 8.190 nan 0.000 0.445 470 V N 4.787 124.800 119.914 0.165 0.000 2.435 470 V HA 0.519 4.637 4.120 -0.003 0.000 0.290 470 V C -0.057 176.064 176.094 0.044 0.000 1.030 470 V CA -0.690 61.685 62.300 0.125 0.000 0.881 470 V CB 1.669 33.528 31.823 0.059 0.000 0.983 470 V HN 0.875 nan 8.190 nan 0.000 0.445 471 K N 3.093 123.483 120.400 -0.018 0.000 2.397 471 K HA 0.341 4.659 4.320 -0.003 0.000 0.253 471 K C -0.523 175.979 176.600 -0.163 0.000 0.932 471 K CA -0.508 55.624 56.287 -0.258 0.000 0.795 471 K CB 1.192 33.227 32.500 -0.776 0.000 1.159 471 K HN 0.738 nan 8.250 nan 0.000 0.424 472 D N 3.283 123.592 120.400 -0.152 0.000 2.751 472 D HA -0.198 4.441 4.640 -0.003 0.000 0.233 472 D C 0.619 176.889 176.300 -0.050 0.000 1.149 472 D CA 1.787 55.730 54.000 -0.096 0.000 0.682 472 D CB -1.052 39.688 40.800 -0.100 0.000 1.068 472 D HN 1.110 nan 8.370 nan 0.000 0.429 473 G N -1.140 107.638 108.800 -0.037 0.000 2.184 473 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.264 473 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.264 473 G C 0.279 175.184 174.900 0.008 0.000 0.975 473 G CA 0.855 45.947 45.100 -0.012 0.000 0.642 473 G HN 0.361 nan 8.290 nan 0.000 0.536 474 K N 0.405 120.817 120.400 0.020 0.000 2.385 474 K HA 0.560 4.879 4.320 -0.003 0.000 0.248 474 K C 0.179 176.841 176.600 0.103 0.000 0.955 474 K CA -0.578 55.740 56.287 0.053 0.000 0.816 474 K CB 1.238 33.770 32.500 0.055 0.000 1.250 474 K HN 0.064 nan 8.250 nan 0.000 0.434 475 T N 1.818 116.434 114.554 0.102 0.000 2.866 475 T HA -0.052 4.296 4.350 -0.003 0.000 0.293 475 T C 0.520 175.353 174.700 0.222 0.000 1.005 475 T CA 0.556 62.734 62.100 0.130 0.000 1.162 475 T CB 0.210 69.127 68.868 0.081 0.000 0.968 475 T HN 0.665 nan 8.240 nan 0.000 0.530 476 W N 4.346 125.654 121.300 0.014 0.000 3.471 476 W HA 0.502 5.161 4.660 -0.002 0.000 0.230 476 W C -0.759 175.777 176.519 0.028 0.000 1.105 476 W CA -0.248 57.110 57.345 0.022 0.000 1.631 476 W CB 0.284 29.751 29.460 0.012 0.000 0.848 476 W HN 0.486 nan 8.180 nan 0.000 0.766 477 L N 1.741 122.922 121.223 -0.069 0.000 2.410 477 L HA 0.667 5.005 4.340 -0.003 0.000 0.270 477 L C -1.516 175.302 176.870 -0.086 0.000 0.983 477 L CA -1.010 53.674 54.840 -0.260 0.000 0.822 477 L CB 1.932 43.741 42.059 -0.416 0.000 1.285 477 L HN -0.227 nan 8.230 nan 0.000 0.409 478 V N 4.446 124.315 119.914 -0.076 0.000 2.407 478 V HA 0.793 4.912 4.120 -0.003 0.000 0.291 478 V C -0.001 176.084 176.094 -0.015 0.000 1.018 478 V CA -0.179 62.111 62.300 -0.017 0.000 0.842 478 V CB 1.243 33.073 31.823 0.011 0.000 0.996 478 V HN 0.932 nan 8.190 nan 0.000 0.426 479 T N 2.583 117.116 114.554 -0.035 0.000 2.681 479 T HA 0.927 5.275 4.350 -0.003 0.000 0.296 479 T C -0.420 174.030 174.700 -0.418 0.000 1.157 479 T CA 0.209 62.239 62.100 -0.117 0.000 1.025 479 T CB 2.018 70.802 68.868 -0.141 0.000 1.441 479 T HN 1.381 nan 8.240 nan 0.000 0.504 480 G N 0.295 108.656 108.800 -0.732 0.000 2.321 480 G HA2 0.505 4.463 3.960 -0.003 0.000 0.298 480 G HA3 0.505 4.463 3.960 -0.003 0.000 0.298 480 G C -1.140 173.319 174.900 -0.734 0.000 1.385 480 G CA 0.455 44.871 45.100 -1.140 0.000 0.856 480 G HN 1.292 nan 8.290 nan 0.000 0.584 481 S N -0.309 115.158 115.700 -0.389 0.000 2.622 481 S HA 0.805 5.274 4.470 -0.003 0.000 0.275 481 S C -3.121 171.445 174.600 -0.057 0.000 1.112 481 S CA -0.189 57.938 58.200 -0.123 0.000 0.837 481 S CB 2.108 65.236 63.200 -0.121 0.000 1.082 481 S HN 0.676 nan 8.310 nan 0.000 0.456 482 P HA 0.652 nan 4.420 nan 0.000 0.284 482 P C 0.368 177.611 177.300 -0.096 0.000 1.292 482 P CA 0.357 63.430 63.100 -0.044 0.000 0.800 482 P CB 1.002 32.692 31.700 -0.016 0.000 1.188 483 G N -2.601 106.114 108.800 -0.143 0.000 2.456 483 G HA2 0.200 4.158 3.960 -0.003 0.000 0.208 483 G HA3 0.200 4.158 3.960 -0.003 0.000 0.208 483 G C 0.600 175.293 174.900 -0.345 0.000 1.004 483 G CA 0.535 45.523 45.100 -0.187 0.000 0.791 483 G HN 0.858 nan 8.290 nan 0.000 0.537 484 G N 0.753 109.238 108.800 -0.525 0.000 2.651 484 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.315 484 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.315 484 G C 1.898 176.476 174.900 -0.536 0.000 1.258 484 G CA 2.749 47.239 45.100 -1.017 0.000 1.002 484 G HN 1.984 nan 8.290 nan 0.000 0.551 485 S N 0.146 115.592 115.700 -0.424 0.000 2.419 485 S HA -0.101 4.367 4.470 -0.003 0.000 0.235 485 S C 2.104 176.673 174.600 -0.052 0.000 1.019 485 S CA 2.015 60.162 58.200 -0.089 0.000 0.982 485 S CB -0.157 63.106 63.200 0.104 0.000 0.789 485 S HN 0.690 nan 8.310 nan 0.000 0.490 486 R N 0.863 121.225 120.500 -0.231 0.000 2.307 486 R HA 0.401 4.739 4.340 -0.003 0.000 0.199 486 R C 1.886 178.093 176.300 -0.156 0.000 1.000 486 R CA 0.525 56.434 56.100 -0.318 0.000 1.023 486 R CB -0.715 29.311 30.300 -0.457 0.000 0.908 486 R HN 0.500 nan 8.270 nan 0.000 0.473 487 I N 0.199 120.681 120.570 -0.145 0.000 2.163 487 I HA -0.325 3.844 4.170 -0.003 0.000 0.243 487 I C 1.866 177.933 176.117 -0.082 0.000 1.085 487 I CA 1.521 62.750 61.300 -0.119 0.000 1.347 487 I CB -0.288 37.637 38.000 -0.124 0.000 1.044 487 I HN 0.118 nan 8.210 nan 0.000 0.408 488 I N 0.723 121.264 120.570 -0.048 0.000 2.163 488 I HA -0.331 3.837 4.170 -0.003 0.000 0.243 488 I C 2.768 178.871 176.117 -0.023 0.000 1.085 488 I CA 2.258 63.541 61.300 -0.027 0.000 1.347 488 I CB -0.688 37.312 38.000 0.001 0.000 1.044 488 I HN 0.416 nan 8.210 nan 0.000 0.408 489 T N -3.215 111.350 114.554 0.019 0.000 2.904 489 T HA -0.091 4.258 4.350 -0.003 0.000 0.267 489 T C 1.803 176.458 174.700 -0.075 0.000 1.059 489 T CA 1.502 63.595 62.100 -0.011 0.000 1.137 489 T CB -0.640 68.291 68.868 0.104 0.000 0.879 489 T HN 0.199 nan 8.240 nan 0.000 0.467 490 T N 1.870 116.381 114.554 -0.072 0.000 2.737 490 T HA -0.017 4.332 4.350 -0.003 0.000 0.265 490 T C 2.107 176.755 174.700 -0.086 0.000 1.038 490 T CA 1.251 63.301 62.100 -0.084 0.000 1.144 490 T CB -0.528 68.286 68.868 -0.090 0.000 0.866 490 T HN 0.239 nan 8.240 nan 0.000 0.434 491 V N 1.653 121.511 119.914 -0.094 0.000 2.427 491 V HA -0.088 4.031 4.120 -0.003 0.000 0.248 491 V C 2.391 178.439 176.094 -0.077 0.000 1.051 491 V CA 1.203 63.443 62.300 -0.101 0.000 1.048 491 V CB -0.674 31.081 31.823 -0.114 0.000 0.666 491 V HN 0.342 nan 8.190 nan 0.000 0.456 492 L N 0.131 121.312 121.223 -0.070 0.000 2.012 492 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 492 L C 1.658 178.492 176.870 -0.059 0.000 1.073 492 L CA 1.704 56.508 54.840 -0.060 0.000 0.748 492 L CB -0.551 41.471 42.059 -0.062 0.000 0.891 492 L HN 0.406 nan 8.230 nan 0.000 0.431 496 V N 1.676 121.545 119.914 -0.074 0.000 2.343 496 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 496 V C 2.318 178.230 176.094 -0.303 0.000 1.051 496 V CA 2.798 64.983 62.300 -0.191 0.000 1.036 496 V CB -0.731 30.985 31.823 -0.178 0.000 0.654 496 V HN 0.590 nan 8.190 nan 0.000 0.451 497 N N 0.271 118.911 118.700 -0.099 0.000 2.149 497 N HA -0.131 4.608 4.740 -0.003 0.000 0.188 497 N C 2.081 177.625 175.510 0.057 0.000 1.019 497 N CA 1.821 54.916 53.050 0.074 0.000 0.857 497 N CB -0.413 38.164 38.487 0.151 0.000 0.997 497 N HN 0.430 nan 8.380 nan 0.000 0.426 498 S N 0.522 116.238 115.700 0.028 0.000 2.357 498 S HA 0.116 4.584 4.470 -0.003 0.000 0.221 498 S C 2.078 176.832 174.600 0.256 0.000 1.031 498 S CA 0.552 58.808 58.200 0.094 0.000 0.982 498 S CB 0.018 63.193 63.200 -0.042 0.000 0.853 498 S HN 0.231 nan 8.310 nan 0.000 0.458 499 I N 1.527 122.205 120.570 0.180 0.000 2.270 499 I HA -0.097 4.072 4.170 -0.003 0.000 0.239 499 I C 1.911 178.027 176.117 -0.001 0.000 1.080 499 I CA 1.048 62.421 61.300 0.121 0.000 1.383 499 I CB -0.309 37.731 38.000 0.067 0.000 1.097 499 I HN 0.161 nan 8.210 nan 0.000 0.420 500 D N 0.287 120.600 120.400 -0.144 0.000 2.123 500 D HA -0.133 4.506 4.640 -0.003 0.000 0.200 500 D C 1.787 178.065 176.300 -0.038 0.000 0.976 500 D CA 1.550 55.431 54.000 -0.199 0.000 0.831 500 D CB -0.047 40.481 40.800 -0.452 0.000 0.974 500 D HN 0.343 nan 8.370 nan 0.000 0.469 501 Y N -0.058 120.285 120.300 0.072 0.000 2.457 501 Y HA 0.334 4.883 4.550 -0.002 0.000 0.263 501 Y C 1.797 177.732 175.900 0.059 0.000 1.164 501 Y CA -0.369 57.768 58.100 0.062 0.000 1.274 501 Y CB -0.255 38.244 38.460 0.064 0.000 1.097 501 Y HN -0.053 nan 8.280 nan 0.000 0.523 502 G N 1.197 110.106 108.800 0.182 0.000 2.283 502 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.280 502 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.280 502 G C 0.008 174.982 174.900 0.124 0.000 1.029 502 G CA 0.164 45.353 45.100 0.148 0.000 0.840 502 G HN 0.318 nan 8.290 nan 0.000 0.505 503 L N 0.395 121.694 121.223 0.128 0.000 2.397 503 L HA 0.289 4.628 4.340 -0.003 0.000 0.271 503 L C 1.082 177.963 176.870 0.018 0.000 1.148 503 L CA -0.727 54.159 54.840 0.076 0.000 0.825 503 L CB 0.491 42.606 42.059 0.094 0.000 1.117 503 L HN 0.499 nan 8.230 nan 0.000 0.456 504 N N 1.391 120.079 118.700 -0.020 0.000 2.326 504 N HA -0.025 4.714 4.740 -0.003 0.000 0.239 504 N C 0.662 176.122 175.510 -0.083 0.000 1.301 504 N CA -0.446 52.555 53.050 -0.082 0.000 0.909 504 N CB 0.686 39.104 38.487 -0.115 0.000 1.156 504 N HN 0.354 nan 8.380 nan 0.000 0.462 505 V N 0.061 119.903 119.914 -0.120 0.000 2.453 505 V HA -0.257 3.862 4.120 -0.003 0.000 0.252 505 V C 2.092 178.156 176.094 -0.050 0.000 1.068 505 V CA 2.606 64.846 62.300 -0.100 0.000 1.070 505 V CB -1.319 30.445 31.823 -0.098 0.000 0.664 505 V HN 0.856 nan 8.190 nan 0.000 0.461 506 A N -0.923 121.878 122.820 -0.031 0.000 1.897 506 A HA -0.177 4.142 4.320 -0.003 0.000 0.215 506 A C 2.045 179.621 177.584 -0.013 0.000 1.181 506 A CA 1.578 53.607 52.037 -0.013 0.000 0.620 506 A CB -0.502 18.497 19.000 -0.002 0.000 0.821 506 A HN 0.661 nan 8.150 nan 0.000 0.443 507 E N -0.102 120.090 120.200 -0.014 0.000 2.077 507 E HA -0.128 4.220 4.350 -0.003 0.000 0.193 507 E C 2.277 178.882 176.600 0.009 0.000 0.989 507 E CA 1.005 57.404 56.400 -0.002 0.000 0.800 507 E CB -0.281 29.422 29.700 0.004 0.000 0.746 507 E HN 0.609 nan 8.360 nan 0.000 0.452 508 A N 0.685 123.509 122.820 0.006 0.000 1.933 508 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 508 A C 2.333 179.921 177.584 0.007 0.000 1.175 508 A CA 1.768 53.816 52.037 0.019 0.000 0.628 508 A CB -0.694 18.301 19.000 -0.009 0.000 0.814 508 A HN 0.167 nan 8.150 nan 0.000 0.444 509 T N 0.401 114.949 114.554 -0.010 0.000 2.812 509 T HA -0.076 4.272 4.350 -0.003 0.000 0.264 509 T C 1.661 176.356 174.700 -0.009 0.000 1.042 509 T CA 1.280 63.373 62.100 -0.013 0.000 1.140 509 T CB -0.312 68.547 68.868 -0.014 0.000 0.870 509 T HN 0.525 nan 8.240 nan 0.000 0.445 510 N N 1.196 119.891 118.700 -0.010 0.000 2.467 510 N HA 0.169 4.907 4.740 -0.003 0.000 0.184 510 N C 0.618 176.111 175.510 -0.028 0.000 1.106 510 N CA -0.087 52.952 53.050 -0.018 0.000 0.892 510 N CB 0.100 38.577 38.487 -0.017 0.000 0.969 510 N HN 0.329 nan 8.380 nan 0.000 0.454 511 A N 2.830 125.641 122.820 -0.015 0.000 2.407 511 A HA 0.267 4.585 4.320 -0.003 0.000 0.248 511 A C -1.928 175.629 177.584 -0.045 0.000 1.082 511 A CA -0.934 51.088 52.037 -0.024 0.000 0.785 511 A CB -0.058 18.962 19.000 0.035 0.000 1.020 511 A HN 0.022 nan 8.150 nan 0.000 0.489 512 P HA 0.283 nan 4.420 nan 0.000 0.272 512 P C -0.749 176.596 177.300 0.075 0.000 1.230 512 P CA 0.010 62.973 63.100 -0.228 0.000 0.788 512 P CB 0.684 31.909 31.700 -0.792 0.000 0.949 513 R N 0.995 121.627 120.500 0.219 0.000 2.778 513 R HA 0.699 5.037 4.340 -0.003 0.000 0.277 513 R C -0.263 176.370 176.300 0.554 0.000 0.977 513 R CA -0.646 55.658 56.100 0.341 0.000 0.950 513 R CB 1.373 31.739 30.300 0.111 0.000 1.165 513 R HN 0.521 nan 8.270 nan 0.000 0.474 514 F N -1.396 118.736 119.950 0.302 0.000 2.640 514 F HA 0.655 5.181 4.527 -0.002 0.000 0.324 514 F C -0.734 175.194 175.800 0.213 0.000 1.077 514 F CA -0.938 57.169 58.000 0.179 0.000 0.965 514 F CB 2.001 40.958 39.000 -0.071 0.000 1.351 514 F HN 0.400 nan 8.300 nan 0.000 0.487 515 H N 0.932 120.100 119.070 0.162 0.000 3.123 515 H HA 0.255 4.810 4.556 -0.003 0.000 0.346 515 H C -2.309 173.107 175.328 0.146 0.000 1.138 515 H CA -0.444 55.636 56.048 0.053 0.000 1.273 515 H CB 1.685 31.448 29.762 -0.000 0.000 1.926 515 H HN 0.967 nan 8.280 nan 0.000 0.524 516 H N 4.613 123.427 119.070 -0.426 0.000 2.840 516 H HA 0.134 4.689 4.556 -0.003 0.000 0.340 516 H C -0.486 174.579 175.328 -0.438 0.000 1.004 516 H CA -0.287 55.582 56.048 -0.299 0.000 1.288 516 H CB 1.661 31.399 29.762 -0.040 0.000 1.607 516 H HN 0.802 nan 8.280 nan 0.000 0.522 517 Q N 3.918 123.622 119.800 -0.160 0.000 2.186 517 Q HA 0.140 4.479 4.340 -0.003 0.000 0.241 517 Q C 0.493 176.720 176.000 0.378 0.000 0.849 517 Q CA -0.584 55.256 55.803 0.061 0.000 1.053 517 Q CB 0.570 29.367 28.738 0.098 0.000 1.146 517 Q HN 0.747 nan 8.270 nan 0.000 0.475 518 W N 0.416 121.901 121.300 0.310 0.000 0.649 518 W HA -0.341 4.318 4.660 -0.001 0.000 0.221 518 W C -1.382 175.243 176.519 0.177 0.000 1.002 518 W CA 1.510 58.982 57.345 0.211 0.000 0.879 518 W CB -1.153 28.355 29.460 0.079 0.000 1.806 518 W HN 0.338 nan 8.180 nan 0.000 0.496 519 L N 2.920 124.160 121.223 0.028 0.000 2.349 519 L HA 0.528 4.867 4.340 -0.003 0.000 0.278 519 L C -1.607 175.245 176.870 -0.030 0.000 0.996 519 L CA -2.140 52.574 54.840 -0.211 0.000 0.825 519 L CB 1.082 42.858 42.059 -0.473 0.000 1.243 519 L HN -0.127 nan 8.230 nan 0.000 0.412 520 P HA 0.038 nan 4.420 nan 0.000 0.272 520 P C -0.658 176.579 177.300 -0.105 0.000 1.223 520 P CA -0.385 62.660 63.100 -0.091 0.000 0.784 520 P CB 0.923 32.588 31.700 -0.059 0.000 0.923 521 D N 1.836 122.189 120.400 -0.079 0.000 2.508 521 D HA 0.085 4.723 4.640 -0.003 0.000 0.224 521 D C -0.237 176.036 176.300 -0.045 0.000 1.171 521 D CA 0.109 54.123 54.000 0.023 0.000 1.006 521 D CB -0.449 40.377 40.800 0.044 0.000 1.073 521 D HN 0.409 nan 8.370 nan 0.000 0.513 522 E N 1.309 121.319 120.200 -0.317 0.000 2.352 522 E HA 0.298 4.647 4.350 -0.003 0.000 0.280 522 E C -1.187 175.146 176.600 -0.446 0.000 0.930 522 E CA -1.006 55.253 56.400 -0.234 0.000 0.765 522 E CB 1.144 30.769 29.700 -0.124 0.000 1.219 522 E HN 0.131 nan 8.360 nan 0.000 0.434 523 L N 3.004 124.165 121.223 -0.103 0.000 2.288 523 L HA 0.393 4.731 4.340 -0.003 0.000 0.283 523 L C -0.072 176.823 176.870 0.041 0.000 1.072 523 L CA -0.672 54.185 54.840 0.027 0.000 0.862 523 L CB 0.315 42.446 42.059 0.120 0.000 1.245 523 L HN 0.611 nan 8.230 nan 0.000 0.432 524 R N 4.317 124.860 120.500 0.073 0.000 2.442 524 R HA 0.461 4.799 4.340 -0.003 0.000 0.291 524 R C -0.972 175.448 176.300 0.199 0.000 1.069 524 R CA -0.284 55.894 56.100 0.131 0.000 1.022 524 R CB 0.947 31.355 30.300 0.180 0.000 0.976 524 R HN 0.506 nan 8.270 nan 0.000 0.443 525 V N 0.073 120.097 119.914 0.184 0.000 3.040 525 V HA 0.564 4.683 4.120 -0.003 0.000 0.312 525 V C -0.584 175.677 176.094 0.278 0.000 1.115 525 V CA -1.028 61.444 62.300 0.287 0.000 0.998 525 V CB 2.025 33.993 31.823 0.242 0.000 1.042 525 V HN 0.851 nan 8.190 nan 0.000 0.433 526 E N 0.836 121.255 120.200 0.365 0.000 2.267 526 E HA 0.450 4.798 4.350 -0.003 0.000 0.258 526 E C -0.685 176.011 176.600 0.160 0.000 1.074 526 E CA -1.010 55.504 56.400 0.191 0.000 0.915 526 E CB 1.302 31.073 29.700 0.119 0.000 1.186 526 E HN 0.644 nan 8.360 nan 0.000 0.439 527 K N -0.224 120.211 120.400 0.058 0.000 2.258 527 K HA 0.268 4.586 4.320 -0.003 0.000 0.264 527 K C 0.535 177.078 176.600 -0.094 0.000 1.007 527 K CA 0.654 56.953 56.287 0.021 0.000 0.941 527 K CB 0.713 33.217 32.500 0.005 0.000 0.966 527 K HN 0.802 nan 8.250 nan 0.000 0.480 528 G N 1.443 110.171 108.800 -0.121 0.000 2.260 528 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.179 528 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.179 528 G C -0.508 174.166 174.900 -0.377 0.000 1.002 528 G CA -0.717 44.218 45.100 -0.275 0.000 0.677 528 G HN 0.393 nan 8.290 nan 0.000 0.486 529 F N 2.045 122.006 119.950 0.018 0.000 2.397 529 F HA 0.744 5.269 4.527 -0.003 0.000 0.331 529 F C 1.070 176.865 175.800 -0.008 0.000 1.090 529 F CA -0.434 57.567 58.000 0.002 0.000 1.065 529 F CB 1.868 40.867 39.000 -0.001 0.000 1.184 529 F HN 0.031 nan 8.300 nan 0.000 0.499 530 S N 3.157 118.962 115.700 0.175 0.000 2.560 530 S HA 0.100 4.569 4.470 -0.003 0.000 0.284 530 S C -1.624 173.021 174.600 0.075 0.000 1.327 530 S CA -0.975 57.276 58.200 0.086 0.000 1.055 530 S CB 0.784 64.018 63.200 0.056 0.000 0.868 530 S HN 0.371 nan 8.310 nan 0.000 0.506 531 P HA -0.051 nan 4.420 nan 0.000 0.218 531 P C 0.736 178.048 177.300 0.020 0.000 1.149 531 P CA 0.874 63.995 63.100 0.034 0.000 0.817 531 P CB 0.097 31.811 31.700 0.025 0.000 0.785 532 D N -1.344 119.065 120.400 0.016 0.000 2.117 532 D HA -0.098 4.541 4.640 -0.003 0.000 0.198 532 D C 1.765 178.063 176.300 -0.003 0.000 0.982 532 D CA 1.420 55.423 54.000 0.005 0.000 0.828 532 D CB -0.803 39.999 40.800 0.004 0.000 0.967 532 D HN 0.159 nan 8.370 nan 0.000 0.464 533 T N 1.402 115.958 114.554 0.002 0.000 2.812 533 T HA -0.013 4.336 4.350 -0.003 0.000 0.264 533 T C 2.251 176.921 174.700 -0.050 0.000 1.042 533 T CA 0.406 62.492 62.100 -0.024 0.000 1.140 533 T CB -0.163 68.700 68.868 -0.008 0.000 0.870 533 T HN 0.103 nan 8.240 nan 0.000 0.445 534 L N 0.922 122.129 121.223 -0.026 0.000 2.131 534 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 534 L C 2.659 179.509 176.870 -0.033 0.000 1.092 534 L CA 1.237 56.052 54.840 -0.042 0.000 0.759 534 L CB -0.501 41.558 42.059 0.001 0.000 0.903 534 L HN 0.252 nan 8.230 nan 0.000 0.435 535 K N 0.977 121.366 120.400 -0.018 0.000 2.057 535 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 535 K C 2.137 178.723 176.600 -0.023 0.000 1.049 535 K CA 1.242 57.520 56.287 -0.015 0.000 0.931 535 K CB -0.050 32.445 32.500 -0.008 0.000 0.714 535 K HN 0.239 nan 8.250 nan 0.000 0.440 536 L N 0.975 122.180 121.223 -0.031 0.000 2.056 536 L HA -0.169 4.170 4.340 -0.003 0.000 0.207 536 L C 2.448 179.290 176.870 -0.046 0.000 1.078 536 L CA 0.896 55.714 54.840 -0.036 0.000 0.749 536 L CB -0.336 41.699 42.059 -0.040 0.000 0.901 536 L HN 0.233 nan 8.230 nan 0.000 0.433 537 L N -0.500 120.684 121.223 -0.066 0.000 2.046 537 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 537 L C 2.510 179.352 176.870 -0.047 0.000 1.077 537 L CA 1.325 56.118 54.840 -0.078 0.000 0.747 537 L CB -0.407 41.577 42.059 -0.124 0.000 0.896 537 L HN 0.286 nan 8.230 nan 0.000 0.432 538 E N -0.118 120.061 120.200 -0.036 0.000 2.150 538 E HA -0.192 4.157 4.350 -0.003 0.000 0.193 538 E C 2.226 178.816 176.600 -0.015 0.000 0.985 538 E CA 1.014 57.402 56.400 -0.019 0.000 0.814 538 E CB -0.110 29.582 29.700 -0.013 0.000 0.752 538 E HN 0.495 nan 8.360 nan 0.000 0.466 539 A N 1.238 124.047 122.820 -0.018 0.000 2.066 539 A HA -0.140 4.179 4.320 -0.003 0.000 0.218 539 A C 1.775 179.350 177.584 -0.015 0.000 1.157 539 A CA 0.993 53.022 52.037 -0.014 0.000 0.670 539 A CB -0.101 18.890 19.000 -0.015 0.000 0.804 539 A HN 0.026 nan 8.150 nan 0.000 0.453 540 K N -1.594 118.793 120.400 -0.021 0.000 2.418 540 K HA 0.192 4.510 4.320 -0.003 0.000 0.195 540 K C 1.092 177.684 176.600 -0.013 0.000 1.035 540 K CA 0.533 56.807 56.287 -0.020 0.000 1.003 540 K CB 0.049 32.531 32.500 -0.031 0.000 0.793 540 K HN 0.619 nan 8.250 nan 0.000 0.494 541 G N 0.700 109.495 108.800 -0.009 0.000 2.184 541 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.206 541 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.206 541 G C -0.190 174.717 174.900 0.010 0.000 0.995 541 G CA -0.508 44.592 45.100 0.000 0.000 0.651 541 G HN 0.105 nan 8.290 nan 0.000 0.511 542 Q N 0.507 120.310 119.800 0.005 0.000 2.352 542 Q HA 0.357 4.695 4.340 -0.003 0.000 0.260 542 Q C 0.033 176.048 176.000 0.026 0.000 0.976 542 Q CA 0.230 56.049 55.803 0.027 0.000 0.881 542 Q CB 0.889 29.629 28.738 0.005 0.000 1.235 542 Q HN 0.196 nan 8.270 nan 0.000 0.419 543 K N 2.313 122.741 120.400 0.048 0.000 2.290 543 K HA 0.265 4.583 4.320 -0.003 0.000 0.250 543 K C -0.638 175.972 176.600 0.017 0.000 1.092 543 K CA -0.500 55.803 56.287 0.027 0.000 1.006 543 K CB 0.383 32.900 32.500 0.028 0.000 1.549 543 K HN 0.291 nan 8.250 nan 0.000 0.436 544 V N 1.930 121.849 119.914 0.008 0.000 2.521 544 V HA 0.242 4.360 4.120 -0.003 0.000 0.286 544 V C 0.464 176.567 176.094 0.015 0.000 1.034 544 V CA -0.431 61.872 62.300 0.006 0.000 1.045 544 V CB 0.864 32.683 31.823 -0.007 0.000 0.974 544 V HN 0.676 nan 8.190 nan 0.000 0.480 545 A N 5.961 128.796 122.820 0.026 0.000 2.375 545 A HA 0.675 4.994 4.320 -0.003 0.000 0.291 545 A C -0.901 176.717 177.584 0.056 0.000 1.160 545 A CA -0.591 51.465 52.037 0.032 0.000 0.747 545 A CB 0.943 19.954 19.000 0.020 0.000 1.170 545 A HN 0.799 nan 8.150 nan 0.000 0.458 546 L N 2.898 124.155 121.223 0.058 0.000 2.369 546 L HA 0.477 4.815 4.340 -0.003 0.000 0.279 546 L C 0.046 176.954 176.870 0.062 0.000 1.108 546 L CA 0.987 55.872 54.840 0.075 0.000 0.852 546 L CB -0.099 42.001 42.059 0.069 0.000 1.169 546 L HN 0.731 nan 8.230 nan 0.000 0.452 547 K N 2.983 123.426 120.400 0.072 0.000 2.263 547 K HA 0.449 4.767 4.320 -0.003 0.000 0.249 547 K C -0.684 175.946 176.600 0.050 0.000 1.076 547 K CA -1.074 55.246 56.287 0.054 0.000 0.884 547 K CB 1.129 33.660 32.500 0.050 0.000 1.394 547 K HN 0.516 nan 8.250 nan 0.000 0.476 548 E N 0.726 120.947 120.200 0.036 0.000 2.438 548 E HA 0.061 4.410 4.350 -0.003 0.000 0.261 548 E C -0.080 176.536 176.600 0.027 0.000 1.103 548 E CA -0.249 56.168 56.400 0.028 0.000 0.959 548 E CB 0.383 30.096 29.700 0.021 0.000 0.958 548 E HN 0.520 nan 8.360 nan 0.000 0.447 552 S N 0.067 115.756 115.700 -0.018 0.000 2.479 552 S HA 0.505 4.973 4.470 -0.003 0.000 0.169 552 S C 0.030 174.640 174.600 0.017 0.000 1.181 552 S CA 0.306 58.509 58.200 0.005 0.000 1.169 552 S CB -0.283 62.928 63.200 0.019 0.000 1.384 552 S HN 1.559 nan 8.310 nan 0.000 0.412 553 T N 2.217 116.769 114.554 -0.004 0.000 2.907 553 T HA 0.556 4.905 4.350 -0.003 0.000 0.298 553 T C -0.509 174.215 174.700 0.041 0.000 1.017 553 T CA -0.464 61.630 62.100 -0.011 0.000 1.118 553 T CB 1.003 69.845 68.868 -0.043 0.000 0.948 553 T HN 0.440 nan 8.240 nan 0.000 0.531 554 Q N 2.289 122.151 119.800 0.102 0.000 2.414 554 Q HA 0.450 4.789 4.340 -0.003 0.000 0.256 554 Q C -1.070 175.008 176.000 0.130 0.000 0.974 554 Q CA -0.440 55.440 55.803 0.129 0.000 0.723 554 Q CB 2.055 30.904 28.738 0.186 0.000 1.281 554 Q HN 0.853 nan 8.270 nan 0.000 0.470 555 S N 1.958 117.691 115.700 0.055 0.000 2.634 555 S HA 0.815 5.284 4.470 -0.003 0.000 0.296 555 S C 0.073 174.678 174.600 0.007 0.000 1.104 555 S CA -0.575 57.638 58.200 0.022 0.000 0.920 555 S CB 1.851 65.029 63.200 -0.037 0.000 1.111 555 S HN 0.458 nan 8.310 nan 0.000 0.493 559 G N 4.281 113.259 108.800 0.297 0.000 2.634 559 G HA2 0.489 4.447 3.960 -0.003 0.000 0.255 559 G HA3 0.489 4.447 3.960 -0.003 0.000 0.255 559 G C -0.717 174.317 174.900 0.222 0.000 1.205 559 G CA -0.506 44.808 45.100 0.357 0.000 0.884 559 G HN 0.557 nan 8.290 nan 0.000 0.549 560 P HA -0.075 nan 4.420 nan 0.000 0.218 560 P C 0.514 177.860 177.300 0.078 0.000 1.149 560 P CA 1.124 64.290 63.100 0.110 0.000 0.817 560 P CB 0.348 32.098 31.700 0.082 0.000 0.785 561 D N -1.216 119.231 120.400 0.079 0.000 2.340 561 D HA 0.128 4.767 4.640 -0.003 0.000 0.220 561 D C 1.578 177.893 176.300 0.026 0.000 1.039 561 D CA 0.954 54.981 54.000 0.044 0.000 0.866 561 D CB 0.130 40.953 40.800 0.039 0.000 0.913 561 D HN 0.266 nan 8.370 nan 0.000 0.523 562 G N 1.695 110.519 108.800 0.038 0.000 2.194 562 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.236 562 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.236 562 G C 0.286 175.162 174.900 -0.040 0.000 0.987 562 G CA 0.080 45.185 45.100 0.008 0.000 0.635 562 G HN 0.396 nan 8.290 nan 0.000 0.520 563 E N 1.448 121.610 120.200 -0.064 0.000 2.418 563 E HA 0.411 4.760 4.350 -0.003 0.000 0.261 563 E C 0.028 176.447 176.600 -0.302 0.000 1.070 563 E CA -0.093 56.185 56.400 -0.204 0.000 0.931 563 E CB 0.933 30.479 29.700 -0.258 0.000 0.954 563 E HN 0.473 nan 8.360 nan 0.000 0.439 564 L N 1.946 122.927 121.223 -0.405 0.000 2.334 564 L HA 0.429 4.768 4.340 -0.003 0.000 0.276 564 L C -0.845 175.709 176.870 -0.526 0.000 1.014 564 L CA -1.056 53.584 54.840 -0.334 0.000 0.815 564 L CB 0.818 42.771 42.059 -0.177 0.000 1.268 564 L HN 0.504 nan 8.230 nan 0.000 0.428 565 Y N 0.553 120.832 120.300 -0.036 0.000 2.391 565 Y HA 0.741 5.289 4.550 -0.003 0.000 0.341 565 Y C 0.495 176.366 175.900 -0.047 0.000 0.965 565 Y CA -0.741 57.336 58.100 -0.038 0.000 1.067 565 Y CB 2.398 40.832 38.460 -0.044 0.000 1.199 565 Y HN 0.580 nan 8.280 nan 0.000 0.450 566 G N 0.563 109.424 108.800 0.102 0.000 2.680 566 G HA2 0.837 4.796 3.960 -0.003 0.000 0.290 566 G HA3 0.837 4.796 3.960 -0.003 0.000 0.290 566 G C -1.870 173.054 174.900 0.041 0.000 1.355 566 G CA -0.968 44.162 45.100 0.049 0.000 0.903 566 G HN 0.835 nan 8.290 nan 0.000 0.474 567 A N 0.024 122.859 122.820 0.024 0.000 2.513 567 A HA 0.786 5.105 4.320 -0.003 0.000 0.296 567 A C -0.399 177.197 177.584 0.020 0.000 1.052 567 A CA -0.416 51.632 52.037 0.019 0.000 0.714 567 A CB 1.481 20.485 19.000 0.006 0.000 1.279 567 A HN 0.940 nan 8.150 nan 0.000 0.397 568 S N 0.727 116.440 115.700 0.021 0.000 2.651 568 S HA 0.457 4.926 4.470 -0.003 0.000 0.291 568 S C -0.470 174.139 174.600 0.015 0.000 1.141 568 S CA -0.458 57.757 58.200 0.024 0.000 1.027 568 S CB 1.122 64.337 63.200 0.024 0.000 1.043 568 S HN 0.758 nan 8.310 nan 0.000 0.530 569 D N 1.974 122.383 120.400 0.016 0.000 2.350 569 D HA 0.168 4.806 4.640 -0.003 0.000 0.249 569 D C -1.365 174.938 176.300 0.004 0.000 1.119 569 D CA -1.732 52.272 54.000 0.007 0.000 0.886 569 D CB 1.373 42.177 40.800 0.006 0.000 1.195 569 D HN 0.160 nan 8.370 nan 0.000 0.437 570 P HA -0.065 nan 4.420 nan 0.000 0.223 570 P C 0.880 178.178 177.300 -0.003 0.000 1.151 570 P CA 0.631 63.729 63.100 -0.003 0.000 0.787 570 P CB 0.418 32.113 31.700 -0.008 0.000 0.788 571 R N 0.593 121.091 120.500 -0.003 0.000 2.237 571 R HA 0.030 4.369 4.340 -0.003 0.000 0.219 571 R C 0.877 177.177 176.300 -0.000 0.000 1.080 571 R CA 0.754 56.852 56.100 -0.003 0.000 0.995 571 R CB -0.292 30.005 30.300 -0.005 0.000 0.875 571 R HN 0.289 nan 8.270 nan 0.000 0.462 572 S N 0.284 115.985 115.700 0.003 0.000 2.498 572 S HA 0.448 4.916 4.470 -0.003 0.000 0.317 572 S C 0.085 174.688 174.600 0.006 0.000 1.090 572 S CA -1.132 57.071 58.200 0.004 0.000 1.089 572 S CB 1.738 64.943 63.200 0.008 0.000 0.997 572 S HN 0.053 nan 8.310 nan 0.000 0.470 573 V N -0.588 119.329 119.914 0.005 0.000 2.953 573 V HA 0.507 4.625 4.120 -0.003 0.000 0.304 573 V C 0.295 176.393 176.094 0.007 0.000 1.073 573 V CA -0.437 61.867 62.300 0.006 0.000 1.064 573 V CB -0.039 31.788 31.823 0.007 0.000 1.047 573 V HN 0.952 nan 8.190 nan 0.000 0.478 574 D N -0.049 120.355 120.400 0.006 0.000 3.059 574 D HA -0.155 4.483 4.640 -0.003 0.000 0.220 574 D C 0.159 176.463 176.300 0.005 0.000 1.169 574 D CA 1.628 55.632 54.000 0.006 0.000 0.902 574 D CB -1.035 39.769 40.800 0.006 0.000 1.116 574 D HN 1.105 nan 8.370 nan 0.000 0.417 575 D N 0.315 120.720 120.400 0.008 0.000 2.466 575 D HA 0.664 5.302 4.640 -0.003 0.000 0.262 575 D C 0.277 176.583 176.300 0.010 0.000 1.177 575 D CA -0.708 53.298 54.000 0.011 0.000 1.035 575 D CB 1.278 42.089 40.800 0.018 0.000 1.105 575 D HN 0.158 nan 8.370 nan 0.000 0.551 576 L N -2.039 119.191 121.223 0.012 0.000 2.643 576 L HA 0.442 4.781 4.340 -0.003 0.000 0.256 576 L C -1.621 175.259 176.870 0.016 0.000 0.931 576 L CA -0.010 54.837 54.840 0.011 0.000 0.895 576 L CB 2.273 44.334 42.059 0.004 0.000 1.430 576 L HN 0.543 nan 8.230 nan 0.000 0.419 577 T N 3.359 117.925 114.554 0.019 0.000 2.809 577 T HA 0.955 5.303 4.350 -0.003 0.000 0.284 577 T C -0.737 173.976 174.700 0.021 0.000 0.992 577 T CA 0.050 62.164 62.100 0.024 0.000 0.957 577 T CB 1.415 70.299 68.868 0.027 0.000 0.942 577 T HN 0.901 nan 8.240 nan 0.000 0.439 578 A N 2.273 125.108 122.820 0.024 0.000 2.594 578 A HA 1.044 5.362 4.320 -0.003 0.000 0.291 578 A C -0.179 177.434 177.584 0.049 0.000 1.105 578 A CA -0.451 51.603 52.037 0.029 0.000 0.694 578 A CB 1.791 20.805 19.000 0.023 0.000 1.291 578 A HN 1.085 nan 8.150 nan 0.000 0.410 579 G N -1.331 107.510 108.800 0.068 0.000 2.753 579 G HA2 0.772 4.730 3.960 -0.003 0.000 0.303 579 G HA3 0.772 4.730 3.960 -0.003 0.000 0.303 579 G C -1.240 173.790 174.900 0.216 0.000 1.242 579 G CA 0.352 45.530 45.100 0.131 0.000 0.810 579 G HN 2.133 nan 8.290 nan 0.000 0.515 580 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 580 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 580 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758